REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2d3z_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQPE DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AAcRAAKLQD cTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.572 174.600 -0.046 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 M N 3.759 123.325 119.600 -0.057 0.000 2.211 2 M HA 0.263 4.743 4.480 -0.001 0.000 0.356 2 M C 1.911 178.102 176.300 -0.182 0.000 1.216 2 M CA -0.070 55.183 55.300 -0.080 0.000 1.134 2 M CB 0.734 33.309 32.600 -0.042 0.000 1.564 2 M HN 0.830 nan 8.290 nan 0.000 0.463 3 S N 2.637 118.158 115.700 -0.298 0.000 2.383 3 S HA -0.099 4.370 4.470 -0.001 0.000 0.229 3 S C 0.072 174.255 174.600 -0.694 0.000 1.030 3 S CA 1.023 58.913 58.200 -0.517 0.000 1.002 3 S CB -0.215 62.583 63.200 -0.671 0.000 0.829 3 S HN 0.647 nan 8.310 nan 0.000 0.467 4 Y N 0.556 120.685 120.300 -0.284 0.000 2.571 4 Y HA 0.540 5.090 4.550 -0.001 0.000 0.341 4 Y C -0.332 175.252 175.900 -0.527 0.000 1.076 4 Y CA -0.965 56.833 58.100 -0.504 0.000 1.029 4 Y CB 1.953 39.949 38.460 -0.773 0.000 1.308 4 Y HN 0.109 nan 8.280 nan 0.000 0.461 5 T N -2.089 112.191 114.554 -0.456 0.000 2.848 5 T HA 0.666 5.015 4.350 -0.001 0.000 0.285 5 T C -1.320 173.117 174.700 -0.438 0.000 0.995 5 T CA -0.806 61.117 62.100 -0.296 0.000 0.970 5 T CB 0.920 69.727 68.868 -0.101 0.000 0.976 5 T HN 0.515 nan 8.240 nan 0.000 0.441 6 W N 1.175 122.526 121.300 0.085 0.000 2.706 6 W HA 0.516 5.175 4.660 -0.001 0.000 0.346 6 W C 1.472 178.017 176.519 0.044 0.000 1.071 6 W CA -0.755 56.625 57.345 0.057 0.000 1.206 6 W CB 1.823 31.300 29.460 0.027 0.000 1.413 6 W HN 0.862 nan 8.180 nan 0.000 0.542 7 T N -2.637 112.090 114.554 0.287 0.000 3.051 7 T HA 0.337 4.686 4.350 -0.001 0.000 0.255 7 T C 1.380 176.163 174.700 0.138 0.000 1.085 7 T CA 0.833 63.033 62.100 0.166 0.000 1.109 7 T CB 0.047 68.990 68.868 0.126 0.000 0.921 7 T HN 1.192 nan 8.240 nan 0.000 0.488 8 G N 1.219 110.111 108.800 0.153 0.000 2.284 8 G HA2 0.066 4.025 3.960 -0.001 0.000 0.201 8 G HA3 0.066 4.025 3.960 -0.001 0.000 0.201 8 G C 0.347 175.275 174.900 0.047 0.000 0.998 8 G CA -0.175 44.972 45.100 0.078 0.000 0.651 8 G HN 1.065 nan 8.290 nan 0.000 0.489 9 A N 1.112 123.974 122.820 0.070 0.000 2.462 9 A HA 0.641 4.960 4.320 -0.001 0.000 0.243 9 A C 0.822 178.419 177.584 0.021 0.000 1.076 9 A CA 0.168 52.233 52.037 0.047 0.000 0.773 9 A CB 0.160 19.198 19.000 0.063 0.000 1.010 9 A HN 0.854 nan 8.150 nan 0.000 0.493 10 L N 1.940 123.161 121.223 -0.003 0.000 2.436 10 L HA 0.255 4.594 4.340 -0.001 0.000 0.265 10 L C 0.110 176.966 176.870 -0.023 0.000 1.168 10 L CA -0.201 54.619 54.840 -0.033 0.000 0.815 10 L CB 0.569 42.611 42.059 -0.029 0.000 1.109 10 L HN 0.556 nan 8.230 nan 0.000 0.462 11 I N 1.701 122.240 120.570 -0.052 0.000 2.308 11 I HA 0.091 4.260 4.170 -0.001 0.000 0.293 11 I C 0.506 176.616 176.117 -0.012 0.000 1.078 11 I CA -0.117 61.167 61.300 -0.027 0.000 1.292 11 I CB 0.798 38.763 38.000 -0.059 0.000 1.423 11 I HN 0.664 nan 8.210 nan 0.000 0.493 12 T N 4.986 119.544 114.554 0.006 0.000 2.928 12 T HA 0.550 4.899 4.350 -0.001 0.000 0.284 12 T C -2.422 172.292 174.700 0.024 0.000 1.008 12 T CA -1.961 60.145 62.100 0.011 0.000 1.057 12 T CB 1.660 70.535 68.868 0.011 0.000 1.018 12 T HN 0.274 nan 8.240 nan 0.000 0.493 13 P HA 0.270 nan 4.420 nan 0.000 0.281 13 P C -0.015 177.306 177.300 0.034 0.000 1.249 13 P CA -0.686 62.434 63.100 0.034 0.000 0.810 13 P CB 1.237 32.957 31.700 0.033 0.000 1.008 14 C N 1.561 120.886 119.300 0.041 0.000 2.855 14 C HA 0.674 5.133 4.460 -0.001 0.000 0.279 14 C C 0.501 175.511 174.990 0.033 0.000 1.270 14 C CA 0.506 59.547 59.018 0.037 0.000 1.702 14 C CB -1.893 25.876 27.740 0.049 0.000 1.949 14 C HN 0.737 nan 8.230 nan 0.000 0.618 15 A N -0.379 122.462 122.820 0.035 0.000 2.522 15 A HA 0.639 4.958 4.320 -0.001 0.000 0.291 15 A C -0.547 177.063 177.584 0.043 0.000 1.039 15 A CA 0.090 52.149 52.037 0.036 0.000 0.643 15 A CB -0.512 18.511 19.000 0.039 0.000 1.310 15 A HN 1.149 nan 8.150 nan 0.000 0.436 16 A N 0.252 123.100 122.820 0.046 0.000 2.565 16 A HA 0.488 4.807 4.320 -0.001 0.000 0.237 16 A C 0.111 177.736 177.584 0.069 0.000 1.053 16 A CA 0.760 52.829 52.037 0.053 0.000 0.755 16 A CB -0.319 18.712 19.000 0.053 0.000 0.980 16 A HN 0.620 nan 8.150 nan 0.000 0.506 17 E N 1.440 121.685 120.200 0.075 0.000 2.187 17 E HA 0.359 4.709 4.350 -0.001 0.000 0.268 17 E C -1.003 175.674 176.600 0.129 0.000 0.896 17 E CA -0.453 56.003 56.400 0.095 0.000 0.766 17 E CB 1.809 31.554 29.700 0.075 0.000 1.142 17 E HN 0.744 nan 8.360 nan 0.000 0.408 18 E N 1.072 121.389 120.200 0.195 0.000 2.175 18 E HA 0.144 4.493 4.350 -0.001 0.000 0.278 18 E C 0.207 177.011 176.600 0.340 0.000 0.969 18 E CA -0.183 56.375 56.400 0.264 0.000 0.796 18 E CB 1.490 31.399 29.700 0.348 0.000 1.104 18 E HN 0.566 nan 8.360 nan 0.000 0.395 19 S N 2.327 118.201 115.700 0.290 0.000 2.545 19 S HA 0.011 4.481 4.470 -0.001 0.000 0.232 19 S C 0.447 175.288 174.600 0.402 0.000 1.070 19 S CA -0.220 58.166 58.200 0.309 0.000 0.923 19 S CB -0.026 63.303 63.200 0.215 0.000 0.806 19 S HN 0.255 nan 8.310 nan 0.000 0.506 20 K N 2.328 122.903 120.400 0.291 0.000 2.185 20 K HA 0.563 4.882 4.320 -0.001 0.000 0.271 20 K C -0.625 176.044 176.600 0.114 0.000 1.013 20 K CA -0.908 55.513 56.287 0.224 0.000 0.943 20 K CB -0.009 32.562 32.500 0.118 0.000 0.998 20 K HN 0.194 nan 8.250 nan 0.000 0.468 21 L N 3.237 124.507 121.223 0.078 0.000 2.534 21 L HA 0.185 4.524 4.340 -0.001 0.000 0.271 21 L C -2.342 174.274 176.870 -0.424 0.000 1.178 21 L CA -1.174 53.521 54.840 -0.241 0.000 0.907 21 L CB -0.317 41.728 42.059 -0.022 0.000 1.164 21 L HN 0.568 nan 8.230 nan 0.000 0.482 22 P HA 0.217 nan 4.420 nan 0.000 0.271 22 P C -1.014 176.049 177.300 -0.396 0.000 1.216 22 P CA -0.012 62.784 63.100 -0.508 0.000 0.771 22 P CB 0.604 31.929 31.700 -0.626 0.000 0.864 23 I N 3.331 123.734 120.570 -0.277 0.000 2.433 23 I HA 0.382 4.551 4.170 -0.001 0.000 0.292 23 I C 0.381 176.400 176.117 -0.162 0.000 1.001 23 I CA -0.711 60.433 61.300 -0.260 0.000 1.119 23 I CB 1.419 39.269 38.000 -0.250 0.000 1.289 23 I HN 0.465 nan 8.210 nan 0.000 0.438 24 N N 4.267 122.885 118.700 -0.138 0.000 3.167 24 N HA 0.450 5.190 4.740 -0.001 0.000 0.323 24 N C 0.444 175.921 175.510 -0.056 0.000 1.478 24 N CA -0.443 52.558 53.050 -0.083 0.000 0.753 24 N CB 0.646 39.088 38.487 -0.074 0.000 1.721 24 N HN 0.387 nan 8.380 nan 0.000 0.618 25 A N -0.586 122.212 122.820 -0.037 0.000 2.125 25 A HA 0.087 4.406 4.320 -0.001 0.000 0.219 25 A C 1.698 179.271 177.584 -0.019 0.000 1.156 25 A CA 0.940 52.963 52.037 -0.024 0.000 0.671 25 A CB -0.911 18.076 19.000 -0.021 0.000 0.794 25 A HN 0.551 nan 8.150 nan 0.000 0.459 26 L N -1.440 119.768 121.223 -0.025 0.000 2.513 26 L HA 0.036 4.375 4.340 -0.001 0.000 0.222 26 L C 2.401 179.295 176.870 0.039 0.000 1.096 26 L CA 0.461 55.300 54.840 -0.003 0.000 0.857 26 L CB -0.260 41.777 42.059 -0.037 0.000 1.026 26 L HN 0.207 nan 8.230 nan 0.000 0.469 27 S N 0.894 116.590 115.700 -0.007 0.000 2.359 27 S HA -0.192 4.277 4.470 -0.001 0.000 0.223 27 S C 1.714 176.355 174.600 0.068 0.000 1.039 27 S CA 1.720 59.907 58.200 -0.022 0.000 1.042 27 S CB -0.354 62.736 63.200 -0.184 0.000 0.915 27 S HN 0.482 nan 8.310 nan 0.000 0.439 28 N N 1.519 120.283 118.700 0.106 0.000 2.272 28 N HA -0.083 4.656 4.740 -0.001 0.000 0.185 28 N C 1.887 177.424 175.510 0.044 0.000 1.014 28 N CA 1.334 54.457 53.050 0.123 0.000 0.870 28 N CB -0.513 38.026 38.487 0.086 0.000 0.975 28 N HN 0.617 nan 8.380 nan 0.000 0.433 29 S N -0.050 115.671 115.700 0.036 0.000 2.447 29 S HA -0.060 4.410 4.470 -0.001 0.000 0.233 29 S C 1.837 176.448 174.600 0.019 0.000 1.006 29 S CA 0.437 58.634 58.200 -0.004 0.000 0.957 29 S CB -0.153 63.071 63.200 0.040 0.000 0.773 29 S HN 0.215 nan 8.310 nan 0.000 0.507 30 L N 0.946 122.193 121.223 0.040 0.000 2.269 30 L HA 0.561 4.900 4.340 -0.001 0.000 0.200 30 L C 0.192 177.112 176.870 0.082 0.000 1.069 30 L CA 0.808 55.654 54.840 0.009 0.000 0.804 30 L CB -0.017 41.849 42.059 -0.322 0.000 0.987 30 L HN 0.633 nan 8.230 nan 0.000 0.468 31 L N -3.819 117.444 121.223 0.068 0.000 2.518 31 L HA 0.504 4.843 4.340 -0.001 0.000 0.257 31 L C -0.100 176.813 176.870 0.072 0.000 0.980 31 L CA -0.836 54.038 54.840 0.056 0.000 0.837 31 L CB 1.834 43.941 42.059 0.080 0.000 1.410 31 L HN -0.069 nan 8.230 nan 0.000 0.410 32 R N -0.776 119.656 120.500 -0.113 0.000 2.250 32 R HA 0.216 4.555 4.340 -0.001 0.000 0.194 32 R C 0.036 176.146 176.300 -0.316 0.000 0.927 32 R CA 0.062 56.013 56.100 -0.249 0.000 1.052 32 R CB 0.160 30.317 30.300 -0.239 0.000 1.055 32 R HN 0.707 nan 8.270 nan 0.000 0.537 33 H N 1.138 120.144 119.070 -0.107 0.000 2.799 33 H HA 0.118 4.674 4.556 -0.001 0.000 0.225 33 H C 0.503 175.862 175.328 0.052 0.000 1.904 33 H CA -0.306 55.703 56.048 -0.064 0.000 1.344 33 H CB -0.131 29.631 29.762 0.000 0.000 1.744 33 H HN 0.342 nan 8.280 nan 0.000 0.542 34 H N 0.634 119.793 119.070 0.149 0.000 2.390 34 H HA -0.151 4.404 4.556 -0.001 0.000 0.298 34 H C 1.505 176.907 175.328 0.123 0.000 1.106 34 H CA 0.581 56.693 56.048 0.107 0.000 1.297 34 H CB 0.301 30.101 29.762 0.064 0.000 1.375 34 H HN 0.530 nan 8.280 nan 0.000 0.509 35 N N 0.408 119.238 118.700 0.217 0.000 2.585 35 N HA -0.093 4.646 4.740 -0.001 0.000 0.188 35 N C 1.305 176.917 175.510 0.170 0.000 1.102 35 N CA 0.691 53.837 53.050 0.161 0.000 0.920 35 N CB 0.069 38.611 38.487 0.090 0.000 0.963 35 N HN 0.428 nan 8.380 nan 0.000 0.447 36 M N 0.119 119.835 119.600 0.194 0.000 2.506 36 M HA 0.096 4.575 4.480 -0.001 0.000 0.260 36 M C 0.238 176.708 176.300 0.283 0.000 1.104 36 M CA 0.297 55.718 55.300 0.202 0.000 1.112 36 M CB -0.010 32.700 32.600 0.185 0.000 1.401 36 M HN -0.260 nan 8.290 nan 0.000 0.473 37 V N 1.267 121.356 119.914 0.291 0.000 2.472 37 V HA 0.376 4.496 4.120 -0.001 0.000 0.290 37 V C -0.650 175.689 176.094 0.408 0.000 1.037 37 V CA -0.739 61.744 62.300 0.305 0.000 0.908 37 V CB 1.129 33.102 31.823 0.250 0.000 0.985 37 V HN 0.407 nan 8.190 nan 0.000 0.454 38 Y N 2.199 122.644 120.300 0.241 0.000 2.638 38 Y HA 0.909 5.458 4.550 -0.001 0.000 0.335 38 Y C -0.588 175.408 175.900 0.160 0.000 1.155 38 Y CA -1.461 56.787 58.100 0.247 0.000 1.046 38 Y CB 1.468 40.037 38.460 0.183 0.000 1.303 38 Y HN 0.725 nan 8.280 nan 0.000 0.460 39 A N 1.340 124.239 122.820 0.133 0.000 2.365 39 A HA 0.694 5.013 4.320 -0.001 0.000 0.318 39 A C -0.226 177.433 177.584 0.125 0.000 1.091 39 A CA -0.410 51.524 52.037 -0.172 0.000 0.763 39 A CB 0.652 19.352 19.000 -0.500 0.000 1.248 39 A HN 1.141 nan 8.150 nan 0.000 0.442 40 T N 0.104 114.719 114.554 0.102 0.000 2.918 40 T HA 0.573 4.923 4.350 -0.001 0.000 0.302 40 T C 0.398 175.156 174.700 0.097 0.000 1.045 40 T CA 0.412 62.629 62.100 0.195 0.000 1.114 40 T CB 0.768 69.766 68.868 0.216 0.000 0.965 40 T HN 1.487 nan 8.240 nan 0.000 0.540 41 T N -2.010 112.605 114.554 0.100 0.000 2.838 41 T HA 0.481 4.830 4.350 -0.001 0.000 0.292 41 T C 1.351 176.080 174.700 0.049 0.000 1.113 41 T CA -0.248 61.892 62.100 0.067 0.000 1.008 41 T CB 1.241 70.155 68.868 0.076 0.000 1.259 41 T HN 0.760 nan 8.240 nan 0.000 0.520 42 S N -0.048 115.673 115.700 0.035 0.000 2.500 42 S HA -0.107 4.362 4.470 -0.001 0.000 0.239 42 S C 1.693 176.296 174.600 0.004 0.000 0.989 42 S CA 0.354 58.563 58.200 0.016 0.000 0.951 42 S CB -0.687 62.522 63.200 0.015 0.000 0.759 42 S HN 0.710 nan 8.310 nan 0.000 0.523 43 R N 1.413 121.923 120.500 0.016 0.000 2.237 43 R HA 0.008 4.347 4.340 -0.001 0.000 0.219 43 R C 1.887 178.184 176.300 -0.005 0.000 1.080 43 R CA 1.313 57.417 56.100 0.007 0.000 0.995 43 R CB -0.331 29.982 30.300 0.020 0.000 0.875 43 R HN 0.722 nan 8.270 nan 0.000 0.462 44 S N -1.197 114.504 115.700 0.002 0.000 2.554 44 S HA 0.257 4.726 4.470 -0.001 0.000 0.226 44 S C 1.671 176.252 174.600 -0.032 0.000 0.980 44 S CA 0.079 58.273 58.200 -0.009 0.000 0.939 44 S CB 1.010 64.220 63.200 0.017 0.000 0.832 44 S HN 0.231 nan 8.310 nan 0.000 0.486 45 A N 2.077 124.868 122.820 -0.048 0.000 1.940 45 A HA 0.153 4.472 4.320 -0.001 0.000 0.219 45 A C 2.236 179.724 177.584 -0.161 0.000 1.176 45 A CA 1.646 53.628 52.037 -0.091 0.000 0.631 45 A CB -1.640 17.302 19.000 -0.097 0.000 0.814 45 A HN 0.667 nan 8.150 nan 0.000 0.446 46 G N -0.149 108.559 108.800 -0.153 0.000 2.418 46 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 46 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 46 G C 1.542 176.350 174.900 -0.154 0.000 1.158 46 G CA 1.049 46.034 45.100 -0.192 0.000 0.771 46 G HN 0.452 nan 8.290 nan 0.000 0.545 47 L N -0.216 120.951 121.223 -0.092 0.000 2.046 47 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 47 L C 2.917 179.758 176.870 -0.048 0.000 1.077 47 L CA 1.330 56.136 54.840 -0.057 0.000 0.747 47 L CB -0.318 41.720 42.059 -0.035 0.000 0.896 47 L HN 0.163 nan 8.230 nan 0.000 0.432 48 R N 0.465 120.931 120.500 -0.057 0.000 2.075 48 R HA -0.159 4.181 4.340 -0.001 0.000 0.232 48 R C 2.232 178.500 176.300 -0.053 0.000 1.126 48 R CA 1.563 57.645 56.100 -0.030 0.000 0.963 48 R CB -0.414 29.872 30.300 -0.025 0.000 0.858 48 R HN 0.371 nan 8.270 nan 0.000 0.435 49 Q N 0.093 119.780 119.800 -0.188 0.000 2.096 49 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 49 Q C 1.984 177.943 176.000 -0.069 0.000 0.982 49 Q CA 2.091 57.714 55.803 -0.301 0.000 0.850 49 Q CB -0.129 28.116 28.738 -0.821 0.000 0.901 49 Q HN 0.354 nan 8.270 nan 0.000 0.422 50 K N 0.737 121.101 120.400 -0.060 0.000 2.057 50 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 50 K C 1.997 178.676 176.600 0.131 0.000 1.049 50 K CA 1.114 57.426 56.287 0.042 0.000 0.931 50 K CB -0.002 32.504 32.500 0.009 0.000 0.714 50 K HN 0.109 nan 8.250 nan 0.000 0.440 51 K N 0.664 121.133 120.400 0.116 0.000 2.097 51 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 51 K C 1.967 178.761 176.600 0.323 0.000 1.050 51 K CA 1.524 57.915 56.287 0.173 0.000 0.938 51 K CB -0.049 32.522 32.500 0.118 0.000 0.718 51 K HN 0.123 nan 8.250 nan 0.000 0.442 52 V N -1.265 118.828 119.914 0.298 0.000 3.623 52 V HA 0.062 4.181 4.120 -0.001 0.000 0.271 52 V C 0.299 176.563 176.094 0.283 0.000 1.248 52 V CA 0.146 62.667 62.300 0.368 0.000 1.156 52 V CB -0.176 31.833 31.823 0.311 0.000 0.870 52 V HN -0.035 nan 8.190 nan 0.000 0.453 53 T N 4.322 119.085 114.554 0.349 0.000 2.743 53 T HA 0.733 5.082 4.350 -0.001 0.000 0.292 53 T C -0.766 174.107 174.700 0.289 0.000 0.972 53 T CA -0.024 62.247 62.100 0.284 0.000 0.967 53 T CB 0.434 69.575 68.868 0.454 0.000 0.926 53 T HN 0.651 nan 8.240 nan 0.000 0.459 54 F N -0.091 119.958 119.950 0.165 0.000 2.770 54 F HA 0.601 5.128 4.527 -0.001 0.000 0.313 54 F C -1.228 174.606 175.800 0.057 0.000 1.154 54 F CA -1.694 56.364 58.000 0.098 0.000 0.923 54 F CB 0.593 39.642 39.000 0.083 0.000 1.301 54 F HN 0.275 nan 8.300 nan 0.000 0.449 55 D N 0.760 121.346 120.400 0.310 0.000 2.302 55 D HA 0.532 5.171 4.640 -0.001 0.000 0.248 55 D C -0.841 175.606 176.300 0.244 0.000 1.094 55 D CA 0.083 54.188 54.000 0.175 0.000 0.897 55 D CB 0.885 41.754 40.800 0.115 0.000 1.200 55 D HN 0.597 nan 8.370 nan 0.000 0.429 56 R N 2.063 122.639 120.500 0.127 0.000 2.637 56 R HA 0.696 5.036 4.340 -0.001 0.000 0.291 56 R C -1.113 175.219 176.300 0.054 0.000 0.963 56 R CA -0.774 55.399 56.100 0.121 0.000 0.901 56 R CB 1.259 31.602 30.300 0.072 0.000 1.160 56 R HN 0.332 nan 8.270 nan 0.000 0.457 57 L N 1.312 122.560 121.223 0.041 0.000 2.401 57 L HA 0.495 4.834 4.340 -0.001 0.000 0.266 57 L C -1.060 175.808 176.870 -0.004 0.000 0.991 57 L CA -0.239 54.607 54.840 0.010 0.000 0.818 57 L CB 2.203 44.266 42.059 0.006 0.000 1.321 57 L HN 0.563 nan 8.230 nan 0.000 0.413 58 Q N 2.277 122.064 119.800 -0.022 0.000 2.347 58 Q HA 0.702 5.042 4.340 -0.001 0.000 0.271 58 Q C -1.642 174.328 176.000 -0.050 0.000 1.064 58 Q CA -0.735 55.045 55.803 -0.037 0.000 0.800 58 Q CB 3.189 31.889 28.738 -0.063 0.000 1.304 58 Q HN 0.366 nan 8.270 nan 0.000 0.438 59 V N 4.280 124.168 119.914 -0.043 0.000 2.380 59 V HA 0.382 4.501 4.120 -0.001 0.000 0.286 59 V C -0.669 175.416 176.094 -0.015 0.000 1.015 59 V CA -0.518 61.756 62.300 -0.044 0.000 0.834 59 V CB 1.150 32.941 31.823 -0.053 0.000 1.009 59 V HN 0.615 nan 8.190 nan 0.000 0.428 60 L N 5.746 126.925 121.223 -0.073 0.000 2.272 60 L HA 0.578 4.917 4.340 -0.001 0.000 0.289 60 L C 0.113 176.998 176.870 0.024 0.000 1.032 60 L CA -0.515 54.252 54.840 -0.122 0.000 0.810 60 L CB 1.342 43.150 42.059 -0.419 0.000 1.205 60 L HN 0.670 nan 8.230 nan 0.000 0.422 61 D N 0.914 121.408 120.400 0.156 0.000 2.564 61 D HA 0.100 4.739 4.640 -0.001 0.000 0.273 61 D C 0.275 176.648 176.300 0.122 0.000 1.192 61 D CA -0.577 53.493 54.000 0.117 0.000 1.080 61 D CB 0.886 41.756 40.800 0.116 0.000 1.160 61 D HN 0.317 nan 8.370 nan 0.000 0.607 62 D N -1.208 119.202 120.400 0.016 0.000 2.178 62 D HA -0.140 4.499 4.640 -0.001 0.000 0.202 62 D C 1.775 178.087 176.300 0.022 0.000 0.974 62 D CA 0.996 54.986 54.000 -0.017 0.000 0.841 62 D CB -0.087 40.650 40.800 -0.104 0.000 0.953 62 D HN 0.409 nan 8.370 nan 0.000 0.478 63 H N -0.235 118.901 119.070 0.111 0.000 2.353 63 H HA -0.150 4.405 4.556 -0.001 0.000 0.300 63 H C 1.996 177.365 175.328 0.067 0.000 1.090 63 H CA 0.899 57.002 56.048 0.091 0.000 1.327 63 H CB -0.663 29.174 29.762 0.125 0.000 1.383 63 H HN 0.313 nan 8.280 nan 0.000 0.508 64 Y N 1.937 122.286 120.300 0.081 0.000 2.097 64 Y HA -0.236 4.314 4.550 -0.001 0.000 0.282 64 Y C 2.653 178.510 175.900 -0.071 0.000 1.152 64 Y CA 1.706 59.733 58.100 -0.121 0.000 1.136 64 Y CB -0.095 38.224 38.460 -0.237 0.000 0.975 64 Y HN -0.042 nan 8.280 nan 0.000 0.498 65 R N -0.005 120.558 120.500 0.104 0.000 2.115 65 R HA -0.134 4.205 4.340 -0.001 0.000 0.230 65 R C 1.708 177.981 176.300 -0.045 0.000 1.111 65 R CA 1.294 57.397 56.100 0.005 0.000 0.976 65 R CB -0.255 30.095 30.300 0.082 0.000 0.870 65 R HN 0.426 nan 8.270 nan 0.000 0.445 66 D N 0.077 120.475 120.400 -0.004 0.000 2.117 66 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 66 D C 1.951 178.234 176.300 -0.028 0.000 0.982 66 D CA 1.017 55.019 54.000 0.004 0.000 0.828 66 D CB -0.112 40.722 40.800 0.057 0.000 0.967 66 D HN -0.016 nan 8.370 nan 0.000 0.464 67 V N 1.183 121.059 119.914 -0.063 0.000 2.358 67 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 67 V C 2.452 178.475 176.094 -0.118 0.000 1.047 67 V CA 0.954 63.201 62.300 -0.089 0.000 1.035 67 V CB -0.409 31.326 31.823 -0.147 0.000 0.658 67 V HN 0.134 nan 8.190 nan 0.000 0.452 68 L N 0.548 121.636 121.223 -0.225 0.000 2.083 68 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 68 L C 2.385 179.187 176.870 -0.112 0.000 1.083 68 L CA 2.164 56.871 54.840 -0.221 0.000 0.752 68 L CB -0.797 41.059 42.059 -0.338 0.000 0.899 68 L HN 0.281 nan 8.230 nan 0.000 0.433 69 K N -0.503 119.849 120.400 -0.081 0.000 2.057 69 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 69 K C 1.945 178.528 176.600 -0.028 0.000 1.049 69 K CA 1.782 58.043 56.287 -0.043 0.000 0.931 69 K CB -0.105 32.379 32.500 -0.026 0.000 0.714 69 K HN 0.494 nan 8.250 nan 0.000 0.440 70 E N 0.194 120.383 120.200 -0.019 0.000 2.077 70 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 70 E C 2.091 178.690 176.600 -0.001 0.000 0.989 70 E CA 1.613 58.013 56.400 0.000 0.000 0.800 70 E CB -0.066 29.646 29.700 0.020 0.000 0.746 70 E HN 0.352 nan 8.360 nan 0.000 0.452 71 M N 0.529 120.126 119.600 -0.004 0.000 2.117 71 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 71 M C 2.122 178.398 176.300 -0.039 0.000 1.065 71 M CA 1.454 56.745 55.300 -0.016 0.000 1.114 71 M CB -0.109 32.483 32.600 -0.013 0.000 1.361 71 M HN -0.059 nan 8.290 nan 0.000 0.408 72 K N 0.229 120.603 120.400 -0.042 0.000 2.097 72 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 72 K C 2.116 178.701 176.600 -0.025 0.000 1.050 72 K CA 1.308 57.572 56.287 -0.038 0.000 0.938 72 K CB -0.240 32.237 32.500 -0.038 0.000 0.718 72 K HN 0.292 nan 8.250 nan 0.000 0.442 73 A N 1.976 124.784 122.820 -0.020 0.000 1.902 73 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 73 A C 1.872 179.446 177.584 -0.017 0.000 1.181 73 A CA 1.552 53.581 52.037 -0.014 0.000 0.623 73 A CB -0.248 18.747 19.000 -0.009 0.000 0.818 73 A HN 0.197 nan 8.150 nan 0.000 0.443 74 K N -0.444 119.942 120.400 -0.023 0.000 2.062 74 K HA 0.051 4.371 4.320 -0.001 0.000 0.205 74 K C 2.263 178.841 176.600 -0.037 0.000 1.051 74 K CA 0.937 57.205 56.287 -0.032 0.000 0.941 74 K CB -0.287 32.186 32.500 -0.045 0.000 0.719 74 K HN 0.413 nan 8.250 nan 0.000 0.440 75 A N 1.153 123.950 122.820 -0.037 0.000 2.019 75 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 75 A C 2.042 179.618 177.584 -0.014 0.000 1.164 75 A CA 1.574 53.594 52.037 -0.029 0.000 0.644 75 A CB -0.410 18.577 19.000 -0.022 0.000 0.805 75 A HN 0.149 nan 8.150 nan 0.000 0.449 76 S N -0.388 115.305 115.700 -0.012 0.000 2.507 76 S HA -0.085 4.385 4.470 -0.001 0.000 0.235 76 S C 1.889 176.485 174.600 -0.006 0.000 0.988 76 S CA 1.490 59.687 58.200 -0.005 0.000 0.944 76 S CB -0.419 62.779 63.200 -0.005 0.000 0.762 76 S HN 0.907 nan 8.310 nan 0.000 0.526 77 T N -1.110 113.437 114.554 -0.012 0.000 3.081 77 T HA 0.210 4.559 4.350 -0.001 0.000 0.250 77 T C 0.505 175.196 174.700 -0.014 0.000 1.100 77 T CA -0.113 61.980 62.100 -0.013 0.000 1.038 77 T CB -0.204 68.654 68.868 -0.017 0.000 0.962 77 T HN 0.013 nan 8.240 nan 0.000 0.516 78 V N 1.983 121.888 119.914 -0.016 0.000 2.583 78 V HA 0.407 4.526 4.120 -0.001 0.000 0.287 78 V C 0.065 176.155 176.094 -0.006 0.000 1.051 78 V CA -0.729 61.561 62.300 -0.018 0.000 1.010 78 V CB 1.240 33.047 31.823 -0.025 0.000 0.988 78 V HN 0.398 nan 8.190 nan 0.000 0.478 79 K N 3.735 124.131 120.400 -0.006 0.000 2.450 79 K HA 0.750 5.069 4.320 -0.001 0.000 0.257 79 K C -0.681 175.920 176.600 0.002 0.000 0.953 79 K CA -0.383 55.906 56.287 0.002 0.000 0.844 79 K CB 1.475 33.977 32.500 0.003 0.000 1.103 79 K HN 0.826 nan 8.250 nan 0.000 0.429 80 A N 3.670 126.495 122.820 0.009 0.000 2.356 80 A HA 0.681 5.000 4.320 -0.001 0.000 0.323 80 A C -1.257 176.342 177.584 0.025 0.000 1.119 80 A CA -0.792 51.251 52.037 0.010 0.000 0.790 80 A CB 1.291 20.293 19.000 0.003 0.000 1.273 80 A HN 0.612 nan 8.150 nan 0.000 0.452 81 K N 0.228 120.646 120.400 0.030 0.000 2.203 81 K HA 0.628 4.947 4.320 -0.001 0.000 0.251 81 K C -0.879 175.748 176.600 0.046 0.000 0.944 81 K CA -0.643 55.665 56.287 0.035 0.000 0.829 81 K CB 1.500 34.016 32.500 0.026 0.000 1.125 81 K HN 0.546 nan 8.250 nan 0.000 0.430 82 L N 2.774 124.022 121.223 0.041 0.000 2.397 82 L HA 0.296 4.636 4.340 -0.001 0.000 0.271 82 L C -0.900 175.957 176.870 -0.021 0.000 1.148 82 L CA -0.143 54.715 54.840 0.030 0.000 0.825 82 L CB 0.319 42.398 42.059 0.034 0.000 1.117 82 L HN 0.457 nan 8.230 nan 0.000 0.456 83 L N 3.088 124.280 121.223 -0.051 0.000 2.357 83 L HA 0.441 4.780 4.340 -0.001 0.000 0.273 83 L C 0.440 177.204 176.870 -0.176 0.000 1.080 83 L CA 0.237 55.027 54.840 -0.083 0.000 0.803 83 L CB 1.465 43.485 42.059 -0.064 0.000 1.174 83 L HN 0.835 nan 8.230 nan 0.000 0.443 84 S N 1.276 116.886 115.700 -0.150 0.000 2.608 84 S HA 0.223 4.692 4.470 -0.001 0.000 0.261 84 S C 1.242 175.709 174.600 -0.220 0.000 1.314 84 S CA -0.665 57.427 58.200 -0.180 0.000 0.992 84 S CB 0.806 63.937 63.200 -0.114 0.000 0.935 84 S HN 0.322 nan 8.310 nan 0.000 0.564 85 V N 2.088 121.853 119.914 -0.248 0.000 2.343 85 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 85 V C 2.885 178.878 176.094 -0.169 0.000 1.051 85 V CA 2.157 64.296 62.300 -0.268 0.000 1.036 85 V CB -1.234 30.392 31.823 -0.327 0.000 0.654 85 V HN 0.993 nan 8.190 nan 0.000 0.451 86 E N 0.628 120.755 120.200 -0.122 0.000 2.072 86 E HA -0.268 4.081 4.350 -0.001 0.000 0.191 86 E C 1.895 178.436 176.600 -0.099 0.000 0.985 86 E CA 1.568 57.912 56.400 -0.092 0.000 0.801 86 E CB -0.458 29.202 29.700 -0.067 0.000 0.750 86 E HN 0.720 nan 8.360 nan 0.000 0.452 87 E N 1.382 121.516 120.200 -0.110 0.000 2.051 87 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 87 E C 2.203 178.710 176.600 -0.156 0.000 0.991 87 E CA 1.278 57.606 56.400 -0.120 0.000 0.799 87 E CB -0.213 29.420 29.700 -0.112 0.000 0.748 87 E HN 0.396 nan 8.360 nan 0.000 0.449 88 A N 0.824 123.548 122.820 -0.159 0.000 1.933 88 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 88 A C 2.417 179.924 177.584 -0.128 0.000 1.175 88 A CA 1.152 53.093 52.037 -0.160 0.000 0.628 88 A CB -0.825 18.091 19.000 -0.140 0.000 0.814 88 A HN 0.358 nan 8.150 nan 0.000 0.444 89 C N -0.499 118.735 119.300 -0.110 0.000 2.429 89 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 89 C C 2.614 177.560 174.990 -0.073 0.000 1.262 89 C CA 1.308 60.277 59.018 -0.082 0.000 1.733 89 C CB -1.045 26.647 27.740 -0.080 0.000 2.010 89 C HN 0.616 nan 8.230 nan 0.000 0.483 90 K N 0.609 120.962 120.400 -0.078 0.000 2.283 90 K HA -0.024 4.296 4.320 -0.001 0.000 0.202 90 K C 1.398 177.983 176.600 -0.026 0.000 1.048 90 K CA 0.914 57.173 56.287 -0.046 0.000 0.948 90 K CB -0.171 32.298 32.500 -0.051 0.000 0.742 90 K HN 0.517 nan 8.250 nan 0.000 0.458 91 L N 0.855 122.019 121.223 -0.099 0.000 2.591 91 L HA 0.009 4.349 4.340 -0.001 0.000 0.228 91 L C 0.274 177.108 176.870 -0.061 0.000 1.133 91 L CA 0.170 54.934 54.840 -0.126 0.000 0.880 91 L CB -0.034 41.829 42.059 -0.326 0.000 1.033 91 L HN -0.013 nan 8.230 nan 0.000 0.450 92 T N 1.607 116.132 114.554 -0.047 0.000 2.794 92 T HA 0.214 4.563 4.350 -0.001 0.000 0.296 92 T C -2.311 172.323 174.700 -0.111 0.000 0.949 92 T CA -1.145 60.920 62.100 -0.057 0.000 1.101 92 T CB 1.030 69.868 68.868 -0.051 0.000 0.905 92 T HN -0.155 nan 8.240 nan 0.000 0.516 93 P HA 0.113 nan 4.420 nan 0.000 0.265 93 P C -1.858 175.264 177.300 -0.295 0.000 1.193 93 P CA -1.219 61.721 63.100 -0.267 0.000 0.765 93 P CB 0.263 31.898 31.700 -0.108 0.000 0.823 94 P HA -0.184 nan 4.420 nan 0.000 0.217 94 P C 0.271 177.387 177.300 -0.306 0.000 1.148 94 P CA 1.711 64.614 63.100 -0.329 0.000 0.834 94 P CB -0.148 31.363 31.700 -0.316 0.000 0.783 95 H N -2.548 116.413 119.070 -0.181 0.000 2.487 95 H HA 0.294 4.850 4.556 -0.001 0.000 0.290 95 H C 0.440 175.703 175.328 -0.107 0.000 1.081 95 H CA -0.356 55.621 56.048 -0.118 0.000 1.116 95 H CB -0.396 29.307 29.762 -0.099 0.000 1.560 95 H HN -0.031 nan 8.280 nan 0.000 0.548 96 S N 1.083 116.762 115.700 -0.036 0.000 2.572 96 S HA 0.395 4.864 4.470 -0.001 0.000 0.279 96 S C 0.737 175.308 174.600 -0.048 0.000 1.341 96 S CA -0.471 57.695 58.200 -0.056 0.000 1.043 96 S CB 0.204 63.369 63.200 -0.058 0.000 0.887 96 S HN 0.567 nan 8.310 nan 0.000 0.516 97 A N 4.589 127.366 122.820 -0.071 0.000 2.580 97 A HA 0.153 4.472 4.320 -0.001 0.000 0.244 97 A C 0.630 178.210 177.584 -0.007 0.000 1.045 97 A CA 0.183 52.201 52.037 -0.032 0.000 0.761 97 A CB -0.359 18.625 19.000 -0.025 0.000 0.962 97 A HN 0.860 nan 8.150 nan 0.000 0.512 98 K N 2.310 122.694 120.400 -0.027 0.000 2.276 98 K HA 0.344 4.664 4.320 -0.001 0.000 0.259 98 K C 0.368 176.889 176.600 -0.132 0.000 1.001 98 K CA 0.089 56.331 56.287 -0.075 0.000 0.927 98 K CB 0.393 32.843 32.500 -0.084 0.000 0.969 98 K HN 0.453 nan 8.250 nan 0.000 0.490 99 S N -0.195 115.321 115.700 -0.306 0.000 2.601 99 S HA 0.080 4.549 4.470 -0.001 0.000 0.271 99 S C 0.539 174.869 174.600 -0.449 0.000 1.305 99 S CA -0.787 57.149 58.200 -0.440 0.000 1.022 99 S CB 0.623 63.225 63.200 -0.997 0.000 0.940 99 S HN 0.742 nan 8.310 nan 0.000 0.525 100 K N 1.776 121.860 120.400 -0.526 0.000 2.458 100 K HA 0.165 4.484 4.320 -0.001 0.000 0.194 100 K C -0.355 175.785 176.600 -0.766 0.000 1.024 100 K CA 0.528 56.453 56.287 -0.604 0.000 1.108 100 K CB -0.164 31.942 32.500 -0.656 0.000 0.846 100 K HN 0.475 nan 8.250 nan 0.000 0.518 101 F N 1.445 121.171 119.950 -0.373 0.000 2.750 101 F HA 0.358 4.885 4.527 -0.001 0.000 0.297 101 F C 0.886 176.549 175.800 -0.229 0.000 1.138 101 F CA -0.700 57.110 58.000 -0.316 0.000 1.346 101 F CB 0.918 39.609 39.000 -0.514 0.000 0.965 101 F HN 0.271 nan 8.300 nan 0.000 0.514 102 G N 0.946 109.676 108.800 -0.117 0.000 2.248 102 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.252 102 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.252 102 G C -0.555 174.416 174.900 0.120 0.000 1.085 102 G CA 0.116 45.222 45.100 0.010 0.000 0.845 102 G HN 0.652 nan 8.290 nan 0.000 0.494 103 Y N -3.462 116.821 120.300 -0.029 0.000 2.717 103 Y HA 0.651 5.200 4.550 -0.001 0.000 0.345 103 Y C 0.177 176.058 175.900 -0.031 0.000 1.187 103 Y CA -0.989 57.096 58.100 -0.026 0.000 1.128 103 Y CB 0.191 38.641 38.460 -0.016 0.000 1.360 103 Y HN 0.948 nan 8.280 nan 0.000 0.467 104 G N -0.000 108.914 108.800 0.191 0.000 3.013 104 G HA2 0.594 4.553 3.960 -0.001 0.000 0.278 104 G HA3 0.594 4.553 3.960 -0.001 0.000 0.278 104 G C 0.271 175.245 174.900 0.123 0.000 1.353 104 G CA -0.756 44.393 45.100 0.081 0.000 1.043 104 G HN 1.344 nan 8.290 nan 0.000 0.523 105 A N -0.447 122.388 122.820 0.026 0.000 1.940 105 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 105 A C 2.172 179.726 177.584 -0.049 0.000 1.176 105 A CA 2.358 54.388 52.037 -0.011 0.000 0.631 105 A CB -0.432 18.526 19.000 -0.071 0.000 0.814 105 A HN 0.533 nan 8.150 nan 0.000 0.446 106 K N 0.165 120.520 120.400 -0.075 0.000 2.057 106 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 106 K C 1.487 178.058 176.600 -0.049 0.000 1.049 106 K CA 1.805 58.037 56.287 -0.092 0.000 0.931 106 K CB -0.181 32.257 32.500 -0.104 0.000 0.714 106 K HN 0.503 nan 8.250 nan 0.000 0.440 107 D N -0.381 120.016 120.400 -0.005 0.000 2.144 107 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 107 D C 1.893 178.170 176.300 -0.038 0.000 0.978 107 D CA 1.147 55.144 54.000 -0.005 0.000 0.833 107 D CB -0.050 40.779 40.800 0.047 0.000 0.961 107 D HN 0.024 nan 8.370 nan 0.000 0.470 108 V N 1.559 121.464 119.914 -0.015 0.000 2.261 108 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 108 V C 2.497 178.557 176.094 -0.056 0.000 1.047 108 V CA 1.613 63.887 62.300 -0.043 0.000 1.015 108 V CB -0.438 31.392 31.823 0.012 0.000 0.642 108 V HN 0.123 nan 8.190 nan 0.000 0.446 109 R N 0.388 120.853 120.500 -0.057 0.000 2.120 109 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 109 R C 1.874 178.142 176.300 -0.054 0.000 1.123 109 R CA 1.362 57.423 56.100 -0.064 0.000 0.975 109 R CB -0.382 29.866 30.300 -0.087 0.000 0.866 109 R HN 0.531 nan 8.270 nan 0.000 0.446 110 N N 0.844 119.512 118.700 -0.052 0.000 2.461 110 N HA 0.037 4.776 4.740 -0.001 0.000 0.188 110 N C 0.267 175.750 175.510 -0.045 0.000 1.134 110 N CA 0.370 53.394 53.050 -0.044 0.000 0.878 110 N CB 0.299 38.762 38.487 -0.040 0.000 0.972 110 N HN 0.156 nan 8.380 nan 0.000 0.456 111 L N 0.943 122.133 121.223 -0.055 0.000 3.717 111 L HA -0.214 4.125 4.340 -0.001 0.000 0.414 111 L C 0.166 177.003 176.870 -0.056 0.000 1.228 111 L CA -0.070 54.735 54.840 -0.057 0.000 0.918 111 L CB -2.520 39.512 42.059 -0.045 0.000 1.865 111 L HN 0.142 nan 8.230 nan 0.000 0.922 112 S N -1.071 114.590 115.700 -0.065 0.000 2.560 112 S HA 0.253 4.722 4.470 -0.001 0.000 0.284 112 S C 1.518 176.077 174.600 -0.068 0.000 1.327 112 S CA -0.073 58.093 58.200 -0.057 0.000 1.055 112 S CB 1.735 64.905 63.200 -0.051 0.000 0.868 112 S HN 0.490 nan 8.310 nan 0.000 0.506 113 S N 3.012 118.685 115.700 -0.045 0.000 2.365 113 S HA -0.289 4.180 4.470 -0.001 0.000 0.225 113 S C 1.720 176.292 174.600 -0.046 0.000 1.039 113 S CA 1.434 59.612 58.200 -0.037 0.000 1.033 113 S CB -0.743 62.443 63.200 -0.024 0.000 0.887 113 S HN 0.868 nan 8.310 nan 0.000 0.447 114 K N 1.678 122.049 120.400 -0.048 0.000 2.063 114 K HA -0.043 4.276 4.320 -0.001 0.000 0.208 114 K C 2.358 178.848 176.600 -0.183 0.000 1.048 114 K CA 1.248 57.511 56.287 -0.040 0.000 0.928 114 K CB -0.638 31.871 32.500 0.016 0.000 0.713 114 K HN 0.471 nan 8.250 nan 0.000 0.442 115 A N 0.439 123.032 122.820 -0.378 0.000 1.873 115 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 115 A C 2.224 179.543 177.584 -0.441 0.000 1.186 115 A CA 1.509 53.012 52.037 -0.889 0.000 0.616 115 A CB -0.592 17.991 19.000 -0.696 0.000 0.823 115 A HN 0.164 nan 8.150 nan 0.000 0.442 116 V N 1.248 121.045 119.914 -0.195 0.000 2.343 116 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 116 V C 2.250 178.415 176.094 0.119 0.000 1.051 116 V CA 2.060 64.337 62.300 -0.039 0.000 1.036 116 V CB -0.984 30.849 31.823 0.017 0.000 0.654 116 V HN 0.547 nan 8.190 nan 0.000 0.451 117 N N -0.618 118.119 118.700 0.062 0.000 2.188 117 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 117 N C 1.907 177.476 175.510 0.099 0.000 1.018 117 N CA 1.473 54.575 53.050 0.088 0.000 0.858 117 N CB -0.488 38.017 38.487 0.029 0.000 0.989 117 N HN 0.625 nan 8.380 nan 0.000 0.426 118 H N 1.270 120.329 119.070 -0.018 0.000 2.357 118 H HA 0.072 4.627 4.556 -0.001 0.000 0.301 118 H C 2.115 177.462 175.328 0.032 0.000 1.082 118 H CA 0.828 56.887 56.048 0.019 0.000 1.342 118 H CB 0.026 29.868 29.762 0.133 0.000 1.389 118 H HN 0.132 nan 8.280 nan 0.000 0.511 119 I N 0.306 120.921 120.570 0.074 0.000 2.208 119 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 119 I C 2.341 178.434 176.117 -0.041 0.000 1.097 119 I CA 1.519 62.830 61.300 0.017 0.000 1.363 119 I CB -0.447 37.508 38.000 -0.074 0.000 1.051 119 I HN 0.309 nan 8.210 nan 0.000 0.413 120 H N 0.193 119.251 119.070 -0.019 0.000 2.387 120 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 120 H C 2.546 177.891 175.328 0.028 0.000 1.090 120 H CA 1.933 57.990 56.048 0.015 0.000 1.332 120 H CB -0.068 29.682 29.762 -0.020 0.000 1.386 120 H HN 0.383 nan 8.280 nan 0.000 0.516 121 S N -0.205 115.517 115.700 0.037 0.000 2.383 121 S HA -0.123 4.346 4.470 -0.001 0.000 0.227 121 S C 2.264 176.798 174.600 -0.110 0.000 1.026 121 S CA 1.136 59.296 58.200 -0.066 0.000 0.981 121 S CB -0.696 62.398 63.200 -0.177 0.000 0.818 121 S HN 0.162 nan 8.310 nan 0.000 0.472 122 V N 0.897 120.711 119.914 -0.167 0.000 2.358 122 V HA -0.118 4.001 4.120 -0.001 0.000 0.246 122 V C 2.251 178.351 176.094 0.010 0.000 1.047 122 V CA 1.766 63.996 62.300 -0.117 0.000 1.035 122 V CB -1.040 30.738 31.823 -0.076 0.000 0.658 122 V HN 0.714 nan 8.190 nan 0.000 0.452 123 W N 1.465 122.708 121.300 -0.095 0.000 2.335 123 W HA -0.246 4.413 4.660 -0.001 0.000 0.311 123 W C 2.521 179.014 176.519 -0.044 0.000 1.213 123 W CA 2.369 59.676 57.345 -0.063 0.000 1.274 123 W CB -0.158 29.259 29.460 -0.072 0.000 1.148 123 W HN 0.250 nan 8.180 nan 0.000 0.498 124 K N 0.583 121.053 120.400 0.117 0.000 2.063 124 K HA -0.279 4.041 4.320 -0.001 0.000 0.208 124 K C 1.772 178.319 176.600 -0.088 0.000 1.048 124 K CA 2.322 58.621 56.287 0.020 0.000 0.928 124 K CB -0.628 31.907 32.500 0.060 0.000 0.713 124 K HN 0.006 nan 8.250 nan 0.000 0.442 125 D N 0.207 120.552 120.400 -0.091 0.000 2.144 125 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 125 D C 1.930 178.141 176.300 -0.148 0.000 0.984 125 D CA 1.037 54.973 54.000 -0.106 0.000 0.834 125 D CB 0.046 40.785 40.800 -0.100 0.000 0.955 125 D HN 0.232 nan 8.370 nan 0.000 0.465 126 L N -0.130 120.965 121.223 -0.215 0.000 2.083 126 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 126 L C 2.432 179.121 176.870 -0.301 0.000 1.083 126 L CA 0.656 55.328 54.840 -0.279 0.000 0.752 126 L CB -0.333 41.482 42.059 -0.405 0.000 0.899 126 L HN 0.225 nan 8.230 nan 0.000 0.433 127 L N -0.854 120.162 121.223 -0.345 0.000 2.109 127 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 127 L C 2.340 179.120 176.870 -0.150 0.000 1.086 127 L CA 1.147 55.828 54.840 -0.265 0.000 0.760 127 L CB -0.411 41.501 42.059 -0.246 0.000 0.910 127 L HN 0.298 nan 8.230 nan 0.000 0.437 128 E N -0.974 119.152 120.200 -0.123 0.000 2.250 128 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 128 E C 0.294 176.850 176.600 -0.073 0.000 0.986 128 E CA 0.221 56.573 56.400 -0.080 0.000 0.849 128 E CB 0.296 29.959 29.700 -0.061 0.000 0.797 128 E HN 0.235 nan 8.360 nan 0.000 0.482 129 D N 0.747 121.094 120.400 -0.087 0.000 2.425 129 D HA 0.061 4.701 4.640 -0.001 0.000 0.240 129 D C -0.137 176.114 176.300 -0.082 0.000 1.080 129 D CA -0.218 53.739 54.000 -0.072 0.000 0.836 129 D CB 1.507 42.269 40.800 -0.064 0.000 1.125 129 D HN -0.041 nan 8.370 nan 0.000 0.525 130 T N 0.428 114.943 114.554 -0.066 0.000 3.252 130 T HA 0.266 4.615 4.350 -0.001 0.000 0.286 130 T C 0.822 175.494 174.700 -0.046 0.000 1.013 130 T CA -0.205 61.856 62.100 -0.065 0.000 0.914 130 T CB 0.145 68.978 68.868 -0.058 0.000 1.131 130 T HN 0.145 nan 8.240 nan 0.000 0.529 131 V N -0.168 119.722 119.914 -0.039 0.000 3.305 131 V HA 0.210 4.330 4.120 -0.001 0.000 0.247 131 V C 0.827 176.912 176.094 -0.016 0.000 1.426 131 V CA 0.105 62.391 62.300 -0.024 0.000 1.162 131 V CB 0.421 32.233 31.823 -0.019 0.000 0.961 131 V HN 0.468 nan 8.190 nan 0.000 0.449 132 T N 4.180 118.722 114.554 -0.020 0.000 2.784 132 T HA 0.227 4.576 4.350 -0.001 0.000 0.291 132 T C -2.425 172.273 174.700 -0.003 0.000 0.942 132 T CA -0.551 61.545 62.100 -0.007 0.000 1.161 132 T CB 0.824 69.686 68.868 -0.010 0.000 0.885 132 T HN 0.149 nan 8.240 nan 0.000 0.534 133 P HA 0.146 nan 4.420 nan 0.000 0.266 133 P C -0.254 177.048 177.300 0.003 0.000 1.195 133 P CA -0.062 63.053 63.100 0.024 0.000 0.768 133 P CB 0.397 32.156 31.700 0.097 0.000 0.838 134 I N 2.151 122.705 120.570 -0.026 0.000 2.385 134 I HA 0.178 4.347 4.170 -0.001 0.000 0.294 134 I C 0.842 176.944 176.117 -0.025 0.000 0.988 134 I CA -0.562 60.726 61.300 -0.019 0.000 1.265 134 I CB 1.033 39.012 38.000 -0.035 0.000 1.388 134 I HN 0.321 nan 8.210 nan 0.000 0.480 135 D N 4.170 124.568 120.400 -0.002 0.000 2.399 135 D HA 0.225 4.865 4.640 -0.001 0.000 0.241 135 D C -0.385 175.877 176.300 -0.063 0.000 1.133 135 D CA 0.304 54.288 54.000 -0.027 0.000 0.890 135 D CB 0.836 41.633 40.800 -0.005 0.000 1.201 135 D HN 0.632 nan 8.370 nan 0.000 0.432 136 T N -0.863 113.625 114.554 -0.110 0.000 2.896 136 T HA 0.598 4.948 4.350 -0.001 0.000 0.297 136 T C -0.475 174.071 174.700 -0.257 0.000 1.108 136 T CA -0.972 61.020 62.100 -0.180 0.000 1.004 136 T CB 1.543 70.332 68.868 -0.131 0.000 1.159 136 T HN 0.222 nan 8.240 nan 0.000 0.499 137 T N 2.192 116.444 114.554 -0.504 0.000 2.859 137 T HA 0.635 4.985 4.350 -0.001 0.000 0.281 137 T C -0.494 173.978 174.700 -0.379 0.000 1.005 137 T CA -0.641 61.157 62.100 -0.503 0.000 1.025 137 T CB 0.914 69.313 68.868 -0.782 0.000 0.977 137 T HN 0.752 nan 8.240 nan 0.000 0.458 138 I N 3.732 124.229 120.570 -0.121 0.000 2.433 138 I HA 0.571 4.740 4.170 -0.001 0.000 0.292 138 I C -1.124 175.040 176.117 0.077 0.000 1.001 138 I CA -0.841 60.475 61.300 0.027 0.000 1.119 138 I CB 0.832 38.888 38.000 0.093 0.000 1.289 138 I HN 0.418 nan 8.210 nan 0.000 0.438 139 M N 6.115 125.804 119.600 0.150 0.000 2.593 139 M HA 0.522 5.001 4.480 -0.001 0.000 0.290 139 M C -0.726 175.639 176.300 0.107 0.000 1.244 139 M CA -0.624 54.760 55.300 0.141 0.000 0.857 139 M CB 1.850 34.581 32.600 0.219 0.000 1.738 139 M HN 0.600 nan 8.290 nan 0.000 0.461 140 A N 1.921 124.784 122.820 0.071 0.000 2.274 140 A HA 0.544 4.864 4.320 -0.001 0.000 0.309 140 A C -0.184 177.434 177.584 0.056 0.000 1.226 140 A CA -0.557 51.512 52.037 0.054 0.000 0.853 140 A CB 0.330 19.349 19.000 0.031 0.000 1.146 140 A HN 0.746 nan 8.150 nan 0.000 0.518 141 K N 1.961 122.396 120.400 0.058 0.000 2.326 141 K HA 0.114 4.433 4.320 -0.001 0.000 0.275 141 K C -0.584 176.022 176.600 0.011 0.000 1.018 141 K CA 0.125 56.432 56.287 0.035 0.000 0.962 141 K CB 0.622 33.150 32.500 0.046 0.000 0.953 141 K HN 0.756 nan 8.250 nan 0.000 0.475 142 N N 2.850 121.525 118.700 -0.042 0.000 2.678 142 N HA 0.081 4.820 4.740 -0.001 0.000 0.231 142 N C -1.203 174.178 175.510 -0.216 0.000 1.038 142 N CA -0.280 52.710 53.050 -0.101 0.000 0.932 142 N CB 0.841 39.265 38.487 -0.104 0.000 1.176 142 N HN 0.397 nan 8.380 nan 0.000 0.511 143 E N 0.871 120.936 120.200 -0.225 0.000 2.256 143 E HA 0.416 4.766 4.350 -0.001 0.000 0.267 143 E C -0.751 175.428 176.600 -0.702 0.000 0.892 143 E CA -0.976 55.161 56.400 -0.439 0.000 0.775 143 E CB 2.535 32.032 29.700 -0.339 0.000 1.207 143 E HN 0.069 nan 8.360 nan 0.000 0.420 144 V N 3.211 122.577 119.914 -0.914 0.000 2.439 144 V HA 0.444 4.563 4.120 -0.001 0.000 0.282 144 V C -0.697 174.744 176.094 -1.089 0.000 1.039 144 V CA -0.152 61.630 62.300 -0.864 0.000 0.913 144 V CB -0.013 31.441 31.823 -0.615 0.000 0.983 144 V HN 0.516 nan 8.190 nan 0.000 0.460 145 F N 2.221 121.835 119.950 -0.561 0.000 2.726 145 F HA 0.651 5.178 4.527 -0.001 0.000 0.324 145 F C -0.024 175.583 175.800 -0.322 0.000 1.140 145 F CA -0.800 56.942 58.000 -0.431 0.000 0.964 145 F CB 1.358 40.094 39.000 -0.440 0.000 1.399 145 F HN 0.541 nan 8.300 nan 0.000 0.491 146 C N 2.394 121.811 119.300 0.195 0.000 2.382 146 C HA 0.794 5.253 4.460 -0.001 0.000 0.327 146 C C -0.176 175.042 174.990 0.381 0.000 1.250 146 C CA -0.807 58.363 59.018 0.253 0.000 1.707 146 C CB 0.168 28.001 27.740 0.154 0.000 2.272 146 C HN 0.765 nan 8.230 nan 0.000 0.506 147 V N 5.740 125.892 119.914 0.398 0.000 2.681 147 V HA 0.188 4.307 4.120 -0.001 0.000 0.306 147 V C 0.130 176.311 176.094 0.145 0.000 1.077 147 V CA 0.475 62.922 62.300 0.244 0.000 1.224 147 V CB -0.253 31.636 31.823 0.110 0.000 0.879 147 V HN 1.020 nan 8.190 nan 0.000 0.494 148 Q N 5.205 125.062 119.800 0.095 0.000 2.248 148 Q HA 0.580 4.920 4.340 -0.001 0.000 0.263 148 Q C -1.726 174.283 176.000 0.015 0.000 1.007 148 Q CA -1.658 54.172 55.803 0.046 0.000 0.877 148 Q CB 1.461 30.213 28.738 0.024 0.000 1.315 148 Q HN 0.564 nan 8.270 nan 0.000 0.454 149 P HA -0.053 nan 4.420 nan 0.000 0.214 149 P C -0.489 176.805 177.300 -0.010 0.000 1.162 149 P CA 1.159 64.258 63.100 -0.002 0.000 0.879 149 P CB 0.456 32.155 31.700 -0.001 0.000 0.786 155 K N 2.623 123.033 120.400 0.018 0.000 2.118 155 K HA 0.524 4.843 4.320 -0.001 0.000 0.267 155 K C -2.256 174.372 176.600 0.047 0.000 0.991 155 K CA -1.632 54.642 56.287 -0.022 0.000 0.916 155 K CB 1.414 33.817 32.500 -0.162 0.000 1.041 155 K HN 0.150 nan 8.250 nan 0.000 0.455 156 P HA 0.022 nan 4.420 nan 0.000 0.274 156 P C -0.542 176.801 177.300 0.071 0.000 1.231 156 P CA -0.378 62.747 63.100 0.041 0.000 0.790 156 P CB 0.820 32.526 31.700 0.010 0.000 0.951 157 A N 3.532 126.402 122.820 0.083 0.000 2.531 157 A HA 0.088 4.407 4.320 -0.001 0.000 0.236 157 A C 0.716 178.348 177.584 0.080 0.000 1.062 157 A CA -0.019 52.077 52.037 0.098 0.000 0.760 157 A CB -0.270 18.774 19.000 0.073 0.000 0.995 157 A HN 0.484 nan 8.150 nan 0.000 0.501 158 R N 0.281 120.845 120.500 0.106 0.000 2.560 158 R HA 0.442 4.782 4.340 -0.001 0.000 0.270 158 R C -1.060 175.295 176.300 0.093 0.000 1.074 158 R CA -0.670 55.492 56.100 0.104 0.000 1.140 158 R CB 0.368 30.745 30.300 0.129 0.000 1.073 158 R HN 0.499 nan 8.270 nan 0.000 0.527 159 L N 2.012 123.296 121.223 0.102 0.000 2.325 159 L HA 0.439 4.779 4.340 -0.001 0.000 0.278 159 L C -0.438 176.521 176.870 0.148 0.000 1.023 159 L CA -0.522 54.382 54.840 0.107 0.000 0.811 159 L CB 1.343 43.453 42.059 0.085 0.000 1.249 159 L HN 0.456 nan 8.230 nan 0.000 0.431 160 I N 2.907 123.579 120.570 0.170 0.000 2.465 160 I HA 0.646 4.816 4.170 -0.001 0.000 0.291 160 I C -1.074 175.220 176.117 0.295 0.000 1.014 160 I CA -0.419 61.015 61.300 0.223 0.000 1.093 160 I CB 1.886 40.007 38.000 0.201 0.000 1.267 160 I HN 0.207 nan 8.210 nan 0.000 0.431 161 V N 8.775 128.869 119.914 0.300 0.000 2.483 161 V HA 0.612 4.731 4.120 -0.001 0.000 0.297 161 V C -0.854 175.425 176.094 0.307 0.000 1.027 161 V CA -0.464 61.973 62.300 0.228 0.000 0.855 161 V CB 1.191 33.115 31.823 0.170 0.000 0.995 161 V HN 0.606 nan 8.190 nan 0.000 0.424 162 F N 4.985 124.979 119.950 0.072 0.000 2.631 162 F HA 0.956 5.483 4.527 -0.001 0.000 0.308 162 F C -3.100 172.736 175.800 0.061 0.000 1.097 162 F CA -2.635 55.409 58.000 0.073 0.000 0.952 162 F CB 1.678 40.717 39.000 0.064 0.000 1.307 162 F HN 0.302 nan 8.300 nan 0.000 0.450 163 P HA 0.210 nan 4.420 nan 0.000 0.284 163 P C -1.131 176.268 177.300 0.165 0.000 1.292 163 P CA -0.180 62.965 63.100 0.075 0.000 0.800 163 P CB 1.313 33.077 31.700 0.107 0.000 1.188 164 D N -0.858 119.620 120.400 0.131 0.000 2.400 164 D HA -0.051 4.589 4.640 -0.001 0.000 0.238 164 D C 1.342 177.768 176.300 0.210 0.000 1.157 164 D CA -0.270 53.828 54.000 0.164 0.000 0.889 164 D CB 0.266 41.195 40.800 0.215 0.000 1.199 164 D HN 0.094 nan 8.370 nan 0.000 0.436 165 L N 3.258 124.584 121.223 0.172 0.000 2.081 165 L HA -0.020 4.319 4.340 -0.001 0.000 0.212 165 L C 2.006 179.028 176.870 0.254 0.000 1.080 165 L CA 2.562 57.508 54.840 0.177 0.000 0.754 165 L CB -1.077 41.049 42.059 0.112 0.000 0.893 165 L HN 0.650 nan 8.230 nan 0.000 0.433 166 G N -1.289 107.720 108.800 0.348 0.000 2.418 166 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 166 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 166 G C 1.533 176.600 174.900 0.279 0.000 1.158 166 G CA 1.015 46.377 45.100 0.437 0.000 0.771 166 G HN 0.350 nan 8.290 nan 0.000 0.545 167 V N 0.743 120.804 119.914 0.244 0.000 2.427 167 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 167 V C 2.930 179.127 176.094 0.172 0.000 1.051 167 V CA 1.797 64.202 62.300 0.176 0.000 1.048 167 V CB -0.432 31.475 31.823 0.140 0.000 0.666 167 V HN 0.330 nan 8.190 nan 0.000 0.456 168 R N -0.316 120.292 120.500 0.181 0.000 2.081 168 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 168 R C 2.221 178.604 176.300 0.139 0.000 1.131 168 R CA 1.454 57.653 56.100 0.164 0.000 0.960 168 R CB -0.630 29.761 30.300 0.153 0.000 0.856 168 R HN 0.421 nan 8.270 nan 0.000 0.436 169 V N 0.424 120.416 119.914 0.130 0.000 2.427 169 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 169 V C 2.473 178.622 176.094 0.093 0.000 1.051 169 V CA 1.477 63.824 62.300 0.079 0.000 1.048 169 V CB -0.440 31.419 31.823 0.059 0.000 0.666 169 V HN 0.448 nan 8.190 nan 0.000 0.456 170 C N -0.145 119.255 119.300 0.167 0.000 2.440 170 C HA -0.124 4.336 4.460 -0.001 0.000 0.278 170 C C 2.662 177.840 174.990 0.313 0.000 1.295 170 C CA 0.816 60.014 59.018 0.299 0.000 1.738 170 C CB -0.939 27.012 27.740 0.351 0.000 1.987 170 C HN 0.621 nan 8.230 nan 0.000 0.492 171 E N 0.883 121.219 120.200 0.225 0.000 2.058 171 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 171 E C 2.147 178.876 176.600 0.216 0.000 0.997 171 E CA 1.216 57.756 56.400 0.232 0.000 0.801 171 E CB -0.156 29.687 29.700 0.239 0.000 0.746 171 E HN 0.639 nan 8.360 nan 0.000 0.450 172 K N 0.412 120.911 120.400 0.166 0.000 2.032 172 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 172 K C 2.222 178.896 176.600 0.123 0.000 1.048 172 K CA 1.518 57.890 56.287 0.141 0.000 0.927 172 K CB -0.164 32.350 32.500 0.024 0.000 0.712 172 K HN 0.122 nan 8.250 nan 0.000 0.441 173 M N 0.254 119.889 119.600 0.058 0.000 2.108 173 M HA -0.180 4.299 4.480 -0.001 0.000 0.261 173 M C 2.399 178.760 176.300 0.102 0.000 1.066 173 M CA 1.767 57.041 55.300 -0.044 0.000 1.107 173 M CB -0.320 32.065 32.600 -0.357 0.000 1.356 173 M HN 0.248 nan 8.290 nan 0.000 0.406 174 A N -0.622 122.377 122.820 0.299 0.000 1.975 174 A HA 0.107 4.426 4.320 -0.001 0.000 0.215 174 A C 1.799 179.485 177.584 0.170 0.000 1.170 174 A CA 0.923 53.159 52.037 0.332 0.000 0.656 174 A CB -0.102 19.130 19.000 0.386 0.000 0.821 174 A HN 0.488 nan 8.150 nan 0.000 0.449 175 L N -2.947 118.362 121.223 0.145 0.000 3.039 175 L HA 0.192 4.532 4.340 -0.001 0.000 0.269 175 L C 1.833 178.740 176.870 0.062 0.000 1.169 175 L CA 0.005 54.871 54.840 0.042 0.000 0.986 175 L CB -0.006 42.042 42.059 -0.019 0.000 1.377 175 L HN 0.426 nan 8.230 nan 0.000 0.575 176 Y N 1.690 122.010 120.300 0.033 0.000 2.114 176 Y HA -0.351 4.198 4.550 -0.001 0.000 0.282 176 Y C 2.244 178.178 175.900 0.057 0.000 1.165 176 Y CA 2.323 60.459 58.100 0.060 0.000 1.148 176 Y CB 0.044 38.532 38.460 0.047 0.000 0.972 176 Y HN 0.230 nan 8.280 nan 0.000 0.504 177 D N -0.727 119.705 120.400 0.053 0.000 2.117 177 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 177 D C 2.238 178.471 176.300 -0.112 0.000 0.987 177 D CA 1.527 55.502 54.000 -0.043 0.000 0.829 177 D CB -0.276 40.550 40.800 0.044 0.000 0.961 177 D HN 0.263 nan 8.370 nan 0.000 0.460 178 V N 0.528 120.384 119.914 -0.097 0.000 2.261 178 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 178 V C 2.717 178.699 176.094 -0.188 0.000 1.047 178 V CA 1.887 64.104 62.300 -0.137 0.000 1.015 178 V CB -0.742 30.967 31.823 -0.190 0.000 0.642 178 V HN 0.339 nan 8.190 nan 0.000 0.446 179 V N -2.309 117.474 119.914 -0.218 0.000 2.913 179 V HA -0.108 4.012 4.120 -0.001 0.000 0.260 179 V C 1.970 177.917 176.094 -0.245 0.000 1.098 179 V CA 2.130 64.298 62.300 -0.220 0.000 1.121 179 V CB -0.498 31.220 31.823 -0.175 0.000 0.714 179 V HN 0.467 nan 8.190 nan 0.000 0.487 180 S N 0.700 116.245 115.700 -0.257 0.000 2.503 180 S HA 0.016 4.486 4.470 -0.001 0.000 0.217 180 S C 1.799 176.307 174.600 -0.154 0.000 0.999 180 S CA 1.165 59.233 58.200 -0.221 0.000 0.914 180 S CB 0.150 63.145 63.200 -0.341 0.000 0.782 180 S HN 0.954 nan 8.310 nan 0.000 0.520 181 T N -1.373 113.083 114.554 -0.164 0.000 2.980 181 T HA 0.297 4.646 4.350 -0.001 0.000 0.252 181 T C 1.559 176.156 174.700 -0.171 0.000 0.962 181 T CA -0.234 61.784 62.100 -0.137 0.000 0.932 181 T CB -0.512 68.302 68.868 -0.090 0.000 1.188 181 T HN 0.206 nan 8.240 nan 0.000 0.500 182 L N 1.837 122.954 121.223 -0.176 0.000 2.046 182 L HA 0.148 4.488 4.340 -0.001 0.000 0.208 182 L C -0.901 175.804 176.870 -0.274 0.000 1.077 182 L CA 1.310 56.050 54.840 -0.166 0.000 0.747 182 L CB -0.774 41.236 42.059 -0.083 0.000 0.896 182 L HN 0.138 nan 8.230 nan 0.000 0.432 183 P HA -0.252 nan 4.420 nan 0.000 0.214 183 P C 1.365 178.213 177.300 -0.752 0.000 1.163 183 P CA 1.398 64.047 63.100 -0.752 0.000 0.889 183 P CB -0.164 30.715 31.700 -1.369 0.000 0.790 184 Q N -0.003 119.396 119.800 -0.667 0.000 2.124 184 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 184 Q C 1.964 177.829 176.000 -0.224 0.000 0.977 184 Q CA 1.528 57.136 55.803 -0.324 0.000 0.850 184 Q CB -0.814 27.835 28.738 -0.148 0.000 0.901 184 Q HN 0.078 nan 8.270 nan 0.000 0.429 185 V N 0.065 119.853 119.914 -0.208 0.000 2.358 185 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 185 V C 2.505 178.508 176.094 -0.151 0.000 1.047 185 V CA 1.434 63.649 62.300 -0.143 0.000 1.035 185 V CB -0.410 31.345 31.823 -0.113 0.000 0.658 185 V HN 0.130 nan 8.190 nan 0.000 0.452 186 V N -0.733 119.058 119.914 -0.205 0.000 2.407 186 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 186 V C 2.048 177.963 176.094 -0.298 0.000 1.041 186 V CA 1.977 64.150 62.300 -0.211 0.000 1.040 186 V CB -0.359 31.332 31.823 -0.220 0.000 0.671 186 V HN 0.467 nan 8.190 nan 0.000 0.455 187 M N -1.115 118.240 119.600 -0.410 0.000 2.414 187 M HA 0.353 4.832 4.480 -0.001 0.000 0.251 187 M C 1.476 177.645 176.300 -0.218 0.000 1.116 187 M CA 0.764 55.744 55.300 -0.533 0.000 1.056 187 M CB 0.311 32.489 32.600 -0.705 0.000 1.388 187 M HN 0.453 nan 8.290 nan 0.000 0.487 188 G N 1.671 110.377 108.800 -0.156 0.000 2.611 188 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.301 188 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.301 188 G C 0.839 175.684 174.900 -0.091 0.000 1.233 188 G CA 0.853 45.902 45.100 -0.085 0.000 0.993 188 G HN 0.527 nan 8.290 nan 0.000 0.553 189 S N -0.635 115.030 115.700 -0.059 0.000 2.500 189 S HA 0.052 4.521 4.470 -0.001 0.000 0.239 189 S C 2.192 176.634 174.600 -0.264 0.000 0.989 189 S CA 1.998 60.099 58.200 -0.165 0.000 0.951 189 S CB -0.119 63.048 63.200 -0.054 0.000 0.759 189 S HN 1.018 nan 8.310 nan 0.000 0.523 190 S N 0.181 115.857 115.700 -0.040 0.000 2.489 190 S HA 0.121 4.590 4.470 -0.001 0.000 0.228 190 S C 0.244 174.850 174.600 0.010 0.000 0.995 190 S CA -0.107 58.132 58.200 0.066 0.000 0.934 190 S CB -0.408 62.945 63.200 0.255 0.000 0.771 190 S HN 0.694 nan 8.310 nan 0.000 0.522 191 Y N 3.120 123.282 120.300 -0.230 0.000 2.637 191 Y HA 0.423 4.972 4.550 -0.001 0.000 0.350 191 Y C 1.288 176.984 175.900 -0.340 0.000 1.069 191 Y CA -1.380 56.559 58.100 -0.269 0.000 1.397 191 Y CB -0.040 38.257 38.460 -0.272 0.000 1.163 191 Y HN 0.066 nan 8.280 nan 0.000 0.527 192 G N 4.544 112.934 108.800 -0.684 0.000 2.422 192 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 192 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 192 G C 1.044 175.420 174.900 -0.874 0.000 1.140 192 G CA 0.273 44.971 45.100 -0.670 0.000 0.775 192 G HN 0.644 nan 8.290 nan 0.000 0.545 193 F N 1.263 120.534 119.950 -1.131 0.000 2.771 193 F HA 0.060 4.586 4.527 -0.001 0.000 0.299 193 F C 2.751 178.330 175.800 -0.368 0.000 1.177 193 F CA 0.808 58.266 58.000 -0.902 0.000 1.450 193 F CB -0.083 38.364 39.000 -0.922 0.000 1.114 193 F HN 0.378 nan 8.300 nan 0.000 0.587 194 Q N -0.850 118.716 119.800 -0.389 0.000 2.451 194 Q HA -0.035 4.304 4.340 -0.001 0.000 0.206 194 Q C -0.646 175.234 176.000 -0.200 0.000 0.947 194 Q CA 0.591 56.262 55.803 -0.220 0.000 0.937 194 Q CB -0.217 28.294 28.738 -0.378 0.000 1.025 194 Q HN 0.289 nan 8.270 nan 0.000 0.511 195 Y N 1.638 121.969 120.300 0.052 0.000 2.387 195 Y HA 0.342 4.892 4.550 -0.001 0.000 0.336 195 Y C 0.555 176.422 175.900 -0.055 0.000 1.067 195 Y CA -1.309 56.787 58.100 -0.006 0.000 1.114 195 Y CB 1.566 39.970 38.460 -0.093 0.000 1.208 195 Y HN 0.095 nan 8.280 nan 0.000 0.458 196 S N 2.183 117.754 115.700 -0.214 0.000 2.645 196 S HA 0.299 4.768 4.470 -0.001 0.000 0.266 196 S C -2.058 172.261 174.600 -0.467 0.000 1.258 196 S CA -1.108 56.471 58.200 -1.034 0.000 0.990 196 S CB 1.374 63.989 63.200 -0.974 0.000 0.967 196 S HN 0.409 nan 8.310 nan 0.000 0.556 197 P HA -0.019 nan 4.420 nan 0.000 0.215 197 P C 1.718 178.956 177.300 -0.102 0.000 1.157 197 P CA 1.782 64.778 63.100 -0.173 0.000 0.874 197 P CB -0.516 31.131 31.700 -0.089 0.000 0.790 198 G N -0.477 108.243 108.800 -0.134 0.000 2.422 198 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 198 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 198 G C 1.482 176.331 174.900 -0.084 0.000 1.146 198 G CA 0.533 45.597 45.100 -0.060 0.000 0.769 198 G HN 0.327 nan 8.290 nan 0.000 0.547 199 Q N -0.541 119.190 119.800 -0.116 0.000 2.172 199 Q HA 0.048 4.388 4.340 -0.001 0.000 0.200 199 Q C 2.559 178.399 176.000 -0.267 0.000 0.964 199 Q CA 0.622 56.364 55.803 -0.100 0.000 0.855 199 Q CB -0.086 28.680 28.738 0.047 0.000 0.918 199 Q HN 0.435 nan 8.270 nan 0.000 0.444 200 R N 0.479 120.849 120.500 -0.218 0.000 2.075 200 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 200 R C 2.071 178.262 176.300 -0.182 0.000 1.126 200 R CA 1.062 56.999 56.100 -0.273 0.000 0.963 200 R CB -0.070 30.180 30.300 -0.082 0.000 0.858 200 R HN 0.094 nan 8.270 nan 0.000 0.435 201 V N 1.434 121.274 119.914 -0.123 0.000 2.295 201 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 201 V C 2.369 178.375 176.094 -0.146 0.000 1.049 201 V CA 2.264 64.493 62.300 -0.118 0.000 1.024 201 V CB -0.594 31.198 31.823 -0.051 0.000 0.648 201 V HN 0.502 nan 8.190 nan 0.000 0.447 202 E N -0.314 119.818 120.200 -0.113 0.000 2.070 202 E HA -0.303 4.047 4.350 -0.001 0.000 0.197 202 E C 2.138 178.675 176.600 -0.106 0.000 1.004 202 E CA 1.972 58.316 56.400 -0.094 0.000 0.805 202 E CB -0.280 29.389 29.700 -0.051 0.000 0.744 202 E HN 0.525 nan 8.360 nan 0.000 0.451 203 F N 1.210 120.973 119.950 -0.312 0.000 2.102 203 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 203 F C 1.967 177.641 175.800 -0.210 0.000 1.105 203 F CA 1.429 59.242 58.000 -0.312 0.000 1.239 203 F CB -0.327 38.314 39.000 -0.599 0.000 0.991 203 F HN 0.022 nan 8.300 nan 0.000 0.474 204 L N -0.791 120.262 121.223 -0.283 0.000 2.046 204 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 204 L C 2.375 179.078 176.870 -0.277 0.000 1.077 204 L CA 1.126 55.779 54.840 -0.311 0.000 0.747 204 L CB -0.840 41.096 42.059 -0.205 0.000 0.896 204 L HN 0.011 nan 8.230 nan 0.000 0.432 205 V N -0.090 119.651 119.914 -0.288 0.000 2.307 205 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 205 V C 2.192 178.182 176.094 -0.174 0.000 1.045 205 V CA 1.752 63.872 62.300 -0.299 0.000 1.024 205 V CB -0.657 30.879 31.823 -0.479 0.000 0.651 205 V HN 0.476 nan 8.190 nan 0.000 0.449 206 N N 0.059 118.645 118.700 -0.189 0.000 2.166 206 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 206 N C 1.904 177.310 175.510 -0.175 0.000 1.019 206 N CA 1.852 54.817 53.050 -0.142 0.000 0.856 206 N CB -0.495 37.927 38.487 -0.108 0.000 0.993 206 N HN 0.455 nan 8.380 nan 0.000 0.426 207 T N 0.400 114.767 114.554 -0.312 0.000 2.777 207 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 207 T C 1.495 176.108 174.700 -0.145 0.000 1.040 207 T CA 0.535 62.439 62.100 -0.326 0.000 1.141 207 T CB -0.163 68.355 68.868 -0.584 0.000 0.868 207 T HN 0.424 nan 8.240 nan 0.000 0.444 208 W N 2.324 123.460 121.300 -0.274 0.000 2.358 208 W HA -0.087 4.573 4.660 -0.001 0.000 0.303 208 W C 1.711 178.142 176.519 -0.146 0.000 1.208 208 W CA 1.155 58.381 57.345 -0.198 0.000 1.274 208 W CB -0.139 29.198 29.460 -0.205 0.000 1.138 208 W HN 0.255 nan 8.180 nan 0.000 0.515 209 K N 0.247 120.664 120.400 0.029 0.000 2.365 209 K HA -0.111 4.209 4.320 -0.001 0.000 0.199 209 K C 2.031 178.580 176.600 -0.085 0.000 1.045 209 K CA 1.464 57.736 56.287 -0.026 0.000 0.962 209 K CB -0.253 32.248 32.500 0.001 0.000 0.759 209 K HN 0.042 nan 8.250 nan 0.000 0.469 210 S N 0.451 116.086 115.700 -0.108 0.000 2.561 210 S HA 0.027 4.497 4.470 -0.001 0.000 0.225 210 S C 0.470 174.995 174.600 -0.125 0.000 0.977 210 S CA 0.178 58.316 58.200 -0.102 0.000 0.926 210 S CB 0.061 63.201 63.200 -0.099 0.000 0.769 210 S HN -0.035 nan 8.310 nan 0.000 0.533 211 K N 1.590 121.877 120.400 -0.187 0.000 2.123 211 K HA 0.412 4.731 4.320 -0.001 0.000 0.259 211 K C 0.422 176.912 176.600 -0.184 0.000 0.960 211 K CA -0.537 55.629 56.287 -0.202 0.000 0.872 211 K CB 1.254 33.575 32.500 -0.299 0.000 1.079 211 K HN 0.070 nan 8.250 nan 0.000 0.440 212 K N 0.881 121.200 120.400 -0.135 0.000 2.057 212 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 212 K C 0.099 176.625 176.600 -0.124 0.000 1.050 212 K CA 1.088 57.312 56.287 -0.105 0.000 0.935 212 K CB 0.178 32.634 32.500 -0.074 0.000 0.715 212 K HN 0.422 nan 8.250 nan 0.000 0.439 213 N N 0.976 119.586 118.700 -0.149 0.000 2.690 213 N HA 0.180 4.919 4.740 -0.001 0.000 0.255 213 N C -2.881 172.491 175.510 -0.231 0.000 1.195 213 N CA -1.078 51.884 53.050 -0.147 0.000 0.790 213 N CB 1.784 40.223 38.487 -0.080 0.000 1.216 213 N HN 0.021 nan 8.380 nan 0.000 0.528 214 P HA 0.108 nan 4.420 nan 0.000 0.268 214 P C -0.325 176.608 177.300 -0.611 0.000 1.205 214 P CA -0.184 62.428 63.100 -0.813 0.000 0.771 214 P CB 1.211 31.822 31.700 -1.815 0.000 0.858 215 M N 2.213 121.526 119.600 -0.477 0.000 2.371 215 M HA 0.617 5.097 4.480 -0.001 0.000 0.287 215 M C -1.400 174.835 176.300 -0.108 0.000 1.149 215 M CA -0.248 54.904 55.300 -0.247 0.000 0.929 215 M CB 2.354 34.894 32.600 -0.101 0.000 1.683 215 M HN 0.600 nan 8.290 nan 0.000 0.470 216 G N 3.790 112.630 108.800 0.068 0.000 2.690 216 G HA2 0.848 4.807 3.960 -0.001 0.000 0.293 216 G HA3 0.848 4.807 3.960 -0.001 0.000 0.293 216 G C -2.042 172.932 174.900 0.124 0.000 1.399 216 G CA -0.629 44.534 45.100 0.106 0.000 0.890 216 G HN 0.838 nan 8.290 nan 0.000 0.485 217 F N -0.531 119.384 119.950 -0.059 0.000 2.654 217 F HA 0.795 5.321 4.527 -0.001 0.000 0.308 217 F C -0.240 175.548 175.800 -0.020 0.000 1.108 217 F CA -1.427 56.538 58.000 -0.058 0.000 0.957 217 F CB 1.395 40.346 39.000 -0.083 0.000 1.309 217 F HN 0.638 nan 8.300 nan 0.000 0.446 218 S N 1.100 116.895 115.700 0.159 0.000 2.565 218 S HA 0.637 5.107 4.470 -0.001 0.000 0.290 218 S C -1.577 173.219 174.600 0.326 0.000 1.150 218 S CA -0.586 57.682 58.200 0.114 0.000 1.058 218 S CB 1.635 64.875 63.200 0.066 0.000 1.032 218 S HN 0.854 nan 8.310 nan 0.000 0.510 219 Y N 1.428 121.843 120.300 0.191 0.000 2.338 219 Y HA 0.434 4.983 4.550 -0.001 0.000 0.328 219 Y C -1.007 175.018 175.900 0.209 0.000 0.965 219 Y CA -0.869 57.404 58.100 0.287 0.000 1.208 219 Y CB 1.332 40.057 38.460 0.442 0.000 1.132 219 Y HN 0.863 nan 8.280 nan 0.000 0.469 220 D N 4.399 124.657 120.400 -0.238 0.000 2.396 220 D HA 0.217 4.856 4.640 -0.001 0.000 0.225 220 D C -0.685 175.493 176.300 -0.203 0.000 1.121 220 D CA -0.060 53.867 54.000 -0.122 0.000 0.853 220 D CB 0.917 41.673 40.800 -0.073 0.000 1.043 220 D HN 0.456 nan 8.370 nan 0.000 0.500 221 T N 3.985 118.585 114.554 0.077 0.000 2.851 221 T HA 0.099 4.449 4.350 -0.001 0.000 0.298 221 T C 0.387 175.184 174.700 0.161 0.000 0.977 221 T CA -0.487 61.736 62.100 0.206 0.000 1.126 221 T CB 0.714 69.917 68.868 0.559 0.000 0.916 221 T HN 0.286 nan 8.240 nan 0.000 0.529 222 R N 2.511 123.064 120.500 0.087 0.000 2.351 222 R HA 0.083 4.422 4.340 -0.001 0.000 0.318 222 R C -0.290 176.110 176.300 0.167 0.000 1.055 222 R CA -0.166 55.978 56.100 0.074 0.000 0.968 222 R CB -0.745 29.543 30.300 -0.020 0.000 0.974 222 R HN 0.965 nan 8.270 nan 0.000 0.439 223 C N 5.858 125.286 119.300 0.214 0.000 3.514 223 C HA -0.171 4.288 4.460 -0.001 0.000 0.286 223 C C 1.430 176.627 174.990 0.345 0.000 1.302 223 C CA 0.202 59.398 59.018 0.296 0.000 2.239 223 C CB -3.073 24.896 27.740 0.381 0.000 1.429 223 C HN 1.002 nan 8.230 nan 0.000 0.565 224 F N 1.989 122.055 119.950 0.194 0.000 2.063 224 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 224 F C 1.966 177.874 175.800 0.180 0.000 1.109 224 F CA 2.512 60.626 58.000 0.190 0.000 1.212 224 F CB -0.032 39.069 39.000 0.168 0.000 0.973 224 F HN 0.474 nan 8.300 nan 0.000 0.480 225 D N -0.442 120.215 120.400 0.429 0.000 2.133 225 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 225 D C 2.448 178.818 176.300 0.116 0.000 0.997 225 D CA 1.734 55.906 54.000 0.286 0.000 0.840 225 D CB -0.577 40.385 40.800 0.270 0.000 0.947 225 D HN 0.257 nan 8.370 nan 0.000 0.452 226 S N -0.577 115.204 115.700 0.136 0.000 2.453 226 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 226 S C 1.998 176.558 174.600 -0.066 0.000 1.005 226 S CA 1.330 59.509 58.200 -0.036 0.000 0.949 226 S CB -0.186 62.987 63.200 -0.046 0.000 0.774 226 S HN 0.530 nan 8.310 nan 0.000 0.510 227 T N -0.519 114.074 114.554 0.065 0.000 3.088 227 T HA 0.134 4.483 4.350 -0.001 0.000 0.259 227 T C 0.589 175.216 174.700 -0.122 0.000 1.122 227 T CA 0.021 62.144 62.100 0.038 0.000 1.095 227 T CB -0.376 68.468 68.868 -0.041 0.000 0.930 227 T HN 0.027 nan 8.240 nan 0.000 0.508 228 V N 3.974 123.786 119.914 -0.169 0.000 2.479 228 V HA 0.335 4.454 4.120 -0.001 0.000 0.281 228 V C 1.129 177.172 176.094 -0.084 0.000 1.031 228 V CA -0.257 61.965 62.300 -0.128 0.000 1.038 228 V CB 0.211 32.003 31.823 -0.052 0.000 0.981 228 V HN 0.720 nan 8.190 nan 0.000 0.478 229 T N 0.810 115.329 114.554 -0.059 0.000 2.897 229 T HA 0.324 4.673 4.350 -0.001 0.000 0.278 229 T C 1.035 175.718 174.700 -0.028 0.000 0.981 229 T CA -0.305 61.766 62.100 -0.049 0.000 0.973 229 T CB 1.505 70.350 68.868 -0.038 0.000 1.092 229 T HN 0.673 nan 8.240 nan 0.000 0.543 230 E N 0.384 120.569 120.200 -0.026 0.000 2.077 230 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 230 E C 1.938 178.540 176.600 0.002 0.000 0.989 230 E CA 1.617 58.013 56.400 -0.007 0.000 0.800 230 E CB -0.233 29.463 29.700 -0.006 0.000 0.746 230 E HN 0.760 nan 8.360 nan 0.000 0.452 231 N N 0.765 119.462 118.700 -0.005 0.000 2.043 231 N HA -0.212 4.528 4.740 -0.001 0.000 0.193 231 N C 1.475 176.998 175.510 0.022 0.000 1.037 231 N CA 2.212 55.264 53.050 0.004 0.000 0.851 231 N CB -0.179 38.301 38.487 -0.012 0.000 1.027 231 N HN 0.124 nan 8.380 nan 0.000 0.422 232 D N 0.115 120.527 120.400 0.020 0.000 2.116 232 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 232 D C 1.972 178.283 176.300 0.018 0.000 0.998 232 D CA 1.182 55.204 54.000 0.037 0.000 0.836 232 D CB -0.329 40.487 40.800 0.025 0.000 0.951 232 D HN 0.485 nan 8.370 nan 0.000 0.449 233 I N 0.362 120.943 120.570 0.018 0.000 2.394 233 I HA -0.166 4.003 4.170 -0.001 0.000 0.251 233 I C 2.448 178.573 176.117 0.013 0.000 1.136 233 I CA 0.768 62.084 61.300 0.026 0.000 1.425 233 I CB -0.079 37.958 38.000 0.062 0.000 1.079 233 I HN -0.106 nan 8.210 nan 0.000 0.425 234 R N 0.061 120.569 120.500 0.013 0.000 2.115 234 R HA -0.049 4.290 4.340 -0.001 0.000 0.226 234 R C 2.328 178.611 176.300 -0.028 0.000 1.100 234 R CA 0.847 56.950 56.100 0.006 0.000 0.980 234 R CB -0.225 30.083 30.300 0.013 0.000 0.875 234 R HN 0.191 nan 8.270 nan 0.000 0.445 235 V N 1.318 121.216 119.914 -0.025 0.000 2.358 235 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 235 V C 1.894 177.900 176.094 -0.147 0.000 1.047 235 V CA 1.762 64.034 62.300 -0.047 0.000 1.035 235 V CB -0.335 31.495 31.823 0.012 0.000 0.658 235 V HN 0.332 nan 8.190 nan 0.000 0.452 236 E N -0.312 119.772 120.200 -0.193 0.000 2.058 236 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 236 E C 2.339 178.493 176.600 -0.744 0.000 0.997 236 E CA 1.406 57.541 56.400 -0.442 0.000 0.801 236 E CB -0.157 29.330 29.700 -0.354 0.000 0.746 236 E HN 0.597 nan 8.360 nan 0.000 0.450 237 E N 0.553 120.530 120.200 -0.373 0.000 2.077 237 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 237 E C 2.153 178.682 176.600 -0.118 0.000 0.989 237 E CA 1.485 57.784 56.400 -0.167 0.000 0.800 237 E CB 0.011 29.740 29.700 0.048 0.000 0.746 237 E HN 0.226 nan 8.360 nan 0.000 0.452 238 S N 0.286 115.918 115.700 -0.112 0.000 2.399 238 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 238 S C 2.052 176.605 174.600 -0.077 0.000 1.022 238 S CA 0.965 59.128 58.200 -0.063 0.000 0.983 238 S CB -0.492 62.678 63.200 -0.051 0.000 0.803 238 S HN 0.287 nan 8.310 nan 0.000 0.480 239 I N -0.082 120.388 120.570 -0.168 0.000 2.233 239 I HA -0.094 4.076 4.170 -0.001 0.000 0.243 239 I C 2.309 178.417 176.117 -0.015 0.000 1.093 239 I CA 1.162 62.383 61.300 -0.131 0.000 1.380 239 I CB -0.496 37.380 38.000 -0.206 0.000 1.067 239 I HN 0.211 nan 8.210 nan 0.000 0.413 240 Y N 1.162 121.455 120.300 -0.011 0.000 2.165 240 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 240 Y C 2.650 178.552 175.900 0.004 0.000 1.155 240 Y CA 0.717 58.815 58.100 -0.004 0.000 1.164 240 Y CB -1.105 37.365 38.460 0.017 0.000 0.978 240 Y HN 0.238 nan 8.280 nan 0.000 0.513 241 Q N -1.186 118.710 119.800 0.159 0.000 2.437 241 Q HA -0.123 4.216 4.340 -0.001 0.000 0.210 241 Q C 2.264 178.298 176.000 0.057 0.000 0.972 241 Q CA 0.872 56.731 55.803 0.094 0.000 0.903 241 Q CB -0.779 27.997 28.738 0.064 0.000 0.967 241 Q HN 0.520 nan 8.270 nan 0.000 0.486 242 C N -0.059 119.268 119.300 0.045 0.000 2.448 242 C HA 0.004 4.463 4.460 -0.001 0.000 0.280 242 C C 1.531 176.537 174.990 0.027 0.000 1.398 242 C CA -0.785 58.247 59.018 0.024 0.000 1.774 242 C CB -0.632 27.112 27.740 0.006 0.000 1.888 242 C HN 0.398 nan 8.230 nan 0.000 0.519 243 C N 2.096 121.422 119.300 0.043 0.000 2.703 243 C HA 0.085 4.544 4.460 -0.001 0.000 0.411 243 C C 0.653 175.661 174.990 0.030 0.000 1.290 243 C CA -0.207 58.831 59.018 0.033 0.000 2.054 243 C CB -0.258 27.507 27.740 0.042 0.000 2.732 243 C HN 0.508 nan 8.230 nan 0.000 0.650 244 D N 2.182 122.594 120.400 0.021 0.000 2.344 244 D HA 0.379 5.019 4.640 -0.001 0.000 0.253 244 D C -0.590 175.727 176.300 0.027 0.000 1.255 244 D CA 0.365 54.378 54.000 0.021 0.000 0.894 244 D CB 0.046 40.854 40.800 0.014 0.000 1.067 244 D HN 0.399 nan 8.370 nan 0.000 0.492 245 L N 1.927 123.171 121.223 0.035 0.000 2.333 245 L HA 0.636 4.975 4.340 -0.001 0.000 0.263 245 L C 0.373 177.271 176.870 0.047 0.000 1.014 245 L CA -1.412 53.455 54.840 0.044 0.000 0.820 245 L CB 1.798 43.890 42.059 0.055 0.000 1.352 245 L HN 0.291 nan 8.230 nan 0.000 0.421 246 A N 1.518 124.372 122.820 0.057 0.000 2.440 246 A HA 0.394 4.714 4.320 -0.001 0.000 0.251 246 A C -1.827 175.798 177.584 0.067 0.000 1.089 246 A CA -1.036 51.038 52.037 0.061 0.000 0.779 246 A CB 0.060 19.103 19.000 0.073 0.000 1.022 246 A HN 0.616 nan 8.150 nan 0.000 0.492 247 P HA -0.236 nan 4.420 nan 0.000 0.217 247 P C 1.320 178.654 177.300 0.056 0.000 1.151 247 P CA 1.827 64.955 63.100 0.047 0.000 0.849 247 P CB 0.239 31.961 31.700 0.038 0.000 0.787 248 E N -0.594 119.660 120.200 0.091 0.000 2.153 248 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 248 E C 1.876 178.563 176.600 0.144 0.000 0.988 248 E CA 1.167 57.646 56.400 0.132 0.000 0.811 248 E CB -0.461 29.382 29.700 0.238 0.000 0.746 248 E HN 0.110 nan 8.360 nan 0.000 0.466 249 A N 1.151 124.068 122.820 0.161 0.000 1.897 249 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 249 A C 2.140 179.771 177.584 0.079 0.000 1.181 249 A CA 1.174 53.309 52.037 0.163 0.000 0.620 249 A CB -0.355 18.732 19.000 0.144 0.000 0.821 249 A HN 0.163 nan 8.150 nan 0.000 0.443 250 R N -1.011 119.525 120.500 0.059 0.000 2.091 250 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 250 R C 2.491 178.795 176.300 0.007 0.000 1.136 250 R CA 1.724 57.849 56.100 0.042 0.000 0.959 250 R CB -0.294 30.028 30.300 0.036 0.000 0.856 250 R HN 0.607 nan 8.270 nan 0.000 0.437 251 Q N 0.721 120.507 119.800 -0.024 0.000 2.050 251 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 251 Q C 1.950 177.863 176.000 -0.145 0.000 0.980 251 Q CA 2.110 57.867 55.803 -0.078 0.000 0.840 251 Q CB -0.295 28.386 28.738 -0.096 0.000 0.898 251 Q HN 0.339 nan 8.270 nan 0.000 0.424 252 A N 0.073 122.763 122.820 -0.215 0.000 1.902 252 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 252 A C 2.152 179.649 177.584 -0.145 0.000 1.181 252 A CA 1.522 53.354 52.037 -0.342 0.000 0.623 252 A CB -0.738 17.926 19.000 -0.561 0.000 0.818 252 A HN 0.479 nan 8.150 nan 0.000 0.443 253 I N -0.601 119.954 120.570 -0.025 0.000 2.315 253 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 253 I C 2.523 178.681 176.117 0.068 0.000 1.117 253 I CA 1.771 63.114 61.300 0.071 0.000 1.404 253 I CB -0.224 37.850 38.000 0.123 0.000 1.071 253 I HN 0.398 nan 8.210 nan 0.000 0.419 254 K N 0.601 121.015 120.400 0.023 0.000 2.026 254 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 254 K C 2.366 178.949 176.600 -0.029 0.000 1.048 254 K CA 1.827 58.122 56.287 0.014 0.000 0.929 254 K CB -0.113 32.385 32.500 -0.004 0.000 0.713 254 K HN 0.110 nan 8.250 nan 0.000 0.439 255 S N 0.670 116.321 115.700 -0.083 0.000 2.356 255 S HA -0.093 4.376 4.470 -0.001 0.000 0.223 255 S C 1.968 176.476 174.600 -0.153 0.000 1.032 255 S CA 1.157 59.285 58.200 -0.120 0.000 1.005 255 S CB -0.293 62.803 63.200 -0.172 0.000 0.867 255 S HN 0.367 nan 8.310 nan 0.000 0.449 256 L N 0.733 121.837 121.223 -0.198 0.000 2.079 256 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 256 L C 2.770 179.351 176.870 -0.482 0.000 1.081 256 L CA 1.609 56.213 54.840 -0.394 0.000 0.752 256 L CB -1.016 40.785 42.059 -0.429 0.000 0.896 256 L HN 0.361 nan 8.230 nan 0.000 0.433 257 T N -1.016 113.460 114.554 -0.131 0.000 2.674 257 T HA -0.152 4.197 4.350 -0.001 0.000 0.265 257 T C 1.796 176.502 174.700 0.010 0.000 1.039 257 T CA 1.186 63.337 62.100 0.085 0.000 1.150 257 T CB -0.092 68.892 68.868 0.194 0.000 0.864 257 T HN 0.300 nan 8.240 nan 0.000 0.427 258 E N 1.203 121.391 120.200 -0.021 0.000 2.072 258 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 258 E C 2.345 178.924 176.600 -0.035 0.000 0.985 258 E CA 1.025 57.415 56.400 -0.017 0.000 0.801 258 E CB -0.157 29.530 29.700 -0.022 0.000 0.750 258 E HN 0.484 nan 8.360 nan 0.000 0.452 259 R N -0.459 119.992 120.500 -0.082 0.000 2.254 259 R HA 0.107 4.446 4.340 -0.001 0.000 0.195 259 R C 1.853 178.088 176.300 -0.108 0.000 0.957 259 R CA 0.298 56.349 56.100 -0.081 0.000 1.024 259 R CB 0.257 30.502 30.300 -0.091 0.000 0.952 259 R HN 0.049 nan 8.270 nan 0.000 0.484 260 L N -2.199 118.915 121.223 -0.182 0.000 2.691 260 L HA 0.191 4.530 4.340 -0.001 0.000 0.185 260 L C 1.271 178.107 176.870 -0.057 0.000 1.081 260 L CA 0.675 55.404 54.840 -0.185 0.000 0.865 260 L CB -0.263 41.599 42.059 -0.328 0.000 1.370 260 L HN -0.152 nan 8.230 nan 0.000 0.488 261 Y N 0.609 120.924 120.300 0.025 0.000 2.181 261 Y HA -0.091 4.458 4.550 -0.001 0.000 0.288 261 Y C 2.552 178.457 175.900 0.007 0.000 1.146 261 Y CA 1.542 59.663 58.100 0.035 0.000 1.164 261 Y CB -1.013 37.493 38.460 0.076 0.000 0.982 261 Y HN 0.140 nan 8.280 nan 0.000 0.515 262 I N -0.957 119.696 120.570 0.138 0.000 2.454 262 I HA -0.052 4.117 4.170 -0.001 0.000 0.254 262 I C 1.241 177.361 176.117 0.006 0.000 1.156 262 I CA 1.285 62.624 61.300 0.065 0.000 1.433 262 I CB -0.445 37.585 38.000 0.051 0.000 1.082 262 I HN 0.323 nan 8.210 nan 0.000 0.432 263 G N -0.899 107.881 108.800 -0.034 0.000 2.341 263 G HA2 0.463 4.422 3.960 -0.001 0.000 0.293 263 G HA3 0.463 4.422 3.960 -0.001 0.000 0.293 263 G C -0.955 173.771 174.900 -0.291 0.000 1.298 263 G CA -0.238 44.761 45.100 -0.167 0.000 0.868 263 G HN 0.421 nan 8.290 nan 0.000 0.540 264 G N -0.991 107.358 108.800 -0.751 0.000 2.320 264 G HA2 0.722 4.681 3.960 -0.001 0.000 0.297 264 G HA3 0.722 4.681 3.960 -0.001 0.000 0.297 264 G C -3.441 170.868 174.900 -0.985 0.000 1.344 264 G CA 0.156 44.805 45.100 -0.751 0.000 0.851 264 G HN 0.825 nan 8.290 nan 0.000 0.567 265 P HA 0.410 nan 4.420 nan 0.000 0.271 265 P C -0.543 176.677 177.300 -0.135 0.000 1.218 265 P CA -0.078 62.940 63.100 -0.137 0.000 0.780 265 P CB 1.213 32.946 31.700 0.054 0.000 0.901 266 L N 2.570 123.753 121.223 -0.067 0.000 2.313 266 L HA 0.437 4.776 4.340 -0.001 0.000 0.283 266 L C 0.459 177.333 176.870 0.007 0.000 1.013 266 L CA -0.244 54.578 54.840 -0.030 0.000 0.816 266 L CB 1.657 43.729 42.059 0.022 0.000 1.236 266 L HN 0.293 nan 8.230 nan 0.000 0.419 267 T N 1.385 115.922 114.554 -0.029 0.000 2.841 267 T HA 0.332 4.682 4.350 -0.001 0.000 0.283 267 T C -0.181 174.502 174.700 -0.027 0.000 1.000 267 T CA -0.857 61.230 62.100 -0.022 0.000 0.977 267 T CB 1.531 70.370 68.868 -0.049 0.000 0.979 267 T HN 0.632 nan 8.240 nan 0.000 0.446 268 N N 0.709 119.410 118.700 0.002 0.000 2.364 268 N HA 0.111 4.851 4.740 -0.001 0.000 0.264 268 N C 1.423 176.925 175.510 -0.012 0.000 1.263 268 N CA -0.329 52.723 53.050 0.004 0.000 0.959 268 N CB 0.096 38.594 38.487 0.020 0.000 1.204 268 N HN 0.468 nan 8.380 nan 0.000 0.550 269 S N -1.267 114.434 115.700 0.003 0.000 2.469 269 S HA -0.103 4.366 4.470 -0.001 0.000 0.238 269 S C 1.043 175.640 174.600 -0.005 0.000 0.998 269 S CA 0.752 58.954 58.200 0.004 0.000 0.957 269 S CB -0.411 62.804 63.200 0.026 0.000 0.764 269 S HN 0.633 nan 8.310 nan 0.000 0.514 270 K N 0.470 120.868 120.400 -0.004 0.000 2.393 270 K HA 0.313 4.632 4.320 -0.001 0.000 0.193 270 K C 1.236 177.829 176.600 -0.012 0.000 1.026 270 K CA 0.408 56.691 56.287 -0.005 0.000 1.064 270 K CB 0.053 32.554 32.500 0.001 0.000 0.833 270 K HN 0.513 nan 8.250 nan 0.000 0.521 271 G N 1.430 110.219 108.800 -0.018 0.000 2.157 271 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.239 271 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.239 271 G C -0.315 174.580 174.900 -0.008 0.000 0.982 271 G CA -0.252 44.834 45.100 -0.023 0.000 0.650 271 G HN 0.310 nan 8.290 nan 0.000 0.527 272 Q N 0.084 119.886 119.800 0.003 0.000 2.230 272 Q HA 0.346 4.686 4.340 -0.001 0.000 0.248 272 Q C 0.323 176.340 176.000 0.028 0.000 0.915 272 Q CA -0.582 55.231 55.803 0.017 0.000 0.900 272 Q CB 1.075 29.826 28.738 0.022 0.000 1.229 272 Q HN 0.396 nan 8.270 nan 0.000 0.439 273 N N 1.244 119.967 118.700 0.038 0.000 2.442 273 N HA 0.019 4.758 4.740 -0.001 0.000 0.265 273 N C -0.228 175.333 175.510 0.086 0.000 1.138 273 N CA -0.394 52.689 53.050 0.055 0.000 0.956 273 N CB 0.554 39.074 38.487 0.055 0.000 1.067 273 N HN 0.584 nan 8.380 nan 0.000 0.474 274 C N 2.889 122.258 119.300 0.115 0.000 2.674 274 C HA 0.420 4.879 4.460 -0.001 0.000 0.276 274 C C 1.218 176.374 174.990 0.276 0.000 1.300 274 C CA 0.491 59.631 59.018 0.203 0.000 1.732 274 C CB -0.930 26.957 27.740 0.244 0.000 2.076 274 C HN 0.969 nan 8.230 nan 0.000 0.548 275 G N -1.414 107.476 108.800 0.150 0.000 2.373 275 G HA2 0.300 4.259 3.960 -0.001 0.000 0.250 275 G HA3 0.300 4.259 3.960 -0.001 0.000 0.250 275 G C -2.158 172.768 174.900 0.043 0.000 1.304 275 G CA -0.379 44.760 45.100 0.064 0.000 0.948 275 G HN 0.016 nan 8.290 nan 0.000 0.474 276 Y N 0.666 120.834 120.300 -0.219 0.000 2.492 276 Y HA 0.762 5.311 4.550 -0.001 0.000 0.346 276 Y C -0.003 175.770 175.900 -0.211 0.000 0.997 276 Y CA -0.859 57.141 58.100 -0.167 0.000 1.025 276 Y CB 2.017 40.396 38.460 -0.136 0.000 1.263 276 Y HN 0.706 nan 8.280 nan 0.000 0.454 277 R N 4.719 124.932 120.500 -0.479 0.000 2.460 277 R HA 0.564 4.904 4.340 -0.001 0.000 0.303 277 R C -0.766 175.312 176.300 -0.370 0.000 0.968 277 R CA -0.576 55.276 56.100 -0.413 0.000 0.889 277 R CB 0.934 31.066 30.300 -0.280 0.000 1.123 277 R HN 0.921 nan 8.270 nan 0.000 0.455 278 R N 3.263 123.546 120.500 -0.362 0.000 2.668 278 R HA 0.216 4.555 4.340 -0.001 0.000 0.435 278 R C -0.570 175.582 176.300 -0.247 0.000 1.059 278 R CA -0.305 55.678 56.100 -0.195 0.000 1.073 278 R CB 0.489 30.726 30.300 -0.105 0.000 1.401 278 R HN 0.795 nan 8.270 nan 0.000 0.590 279 C N -1.891 117.216 119.300 -0.323 0.000 3.321 279 C HA 0.613 5.072 4.460 -0.001 0.000 0.363 279 C C -0.247 174.670 174.990 -0.122 0.000 1.705 279 C CA -1.504 57.369 59.018 -0.242 0.000 1.298 279 C CB 1.203 28.726 27.740 -0.361 0.000 2.086 279 C HN 0.347 nan 8.230 nan 0.000 0.438 280 R N 1.205 121.685 120.500 -0.034 0.000 2.538 280 R HA 0.470 4.810 4.340 -0.001 0.000 0.282 280 R C 0.034 176.387 176.300 0.089 0.000 1.009 280 R CA 0.991 57.127 56.100 0.059 0.000 1.063 280 R CB -0.113 30.265 30.300 0.129 0.000 0.945 280 R HN 1.197 nan 8.270 nan 0.000 0.414 281 A N 3.470 126.360 122.820 0.116 0.000 2.328 281 A HA 0.260 4.579 4.320 -0.001 0.000 0.284 281 A C 0.934 178.618 177.584 0.168 0.000 1.160 281 A CA 0.003 52.130 52.037 0.150 0.000 0.818 281 A CB 0.630 19.729 19.000 0.165 0.000 1.087 281 A HN 1.006 nan 8.150 nan 0.000 0.504 282 S N 1.968 117.780 115.700 0.187 0.000 2.489 282 S HA 0.083 4.552 4.470 -0.001 0.000 0.228 282 S C 1.036 175.734 174.600 0.162 0.000 0.995 282 S CA 0.753 59.058 58.200 0.174 0.000 0.934 282 S CB 0.052 63.361 63.200 0.182 0.000 0.771 282 S HN 1.275 nan 8.310 nan 0.000 0.522 283 G N 1.855 110.774 108.800 0.199 0.000 4.644 283 G HA2 0.532 4.491 3.960 -0.001 0.000 0.307 283 G HA3 0.532 4.491 3.960 -0.001 0.000 0.307 283 G C -0.238 174.792 174.900 0.217 0.000 1.331 283 G CA -0.152 45.069 45.100 0.202 0.000 1.059 283 G HN 0.583 nan 8.290 nan 0.000 0.590 284 V N -2.265 117.761 119.914 0.186 0.000 3.074 284 V HA 0.576 4.695 4.120 -0.001 0.000 0.314 284 V C 1.319 177.499 176.094 0.144 0.000 1.117 284 V CA -0.978 61.452 62.300 0.216 0.000 1.014 284 V CB 1.732 33.749 31.823 0.323 0.000 1.057 284 V HN 0.089 nan 8.190 nan 0.000 0.438 285 L N 2.343 123.665 121.223 0.165 0.000 2.127 285 L HA -0.053 4.287 4.340 -0.001 0.000 0.211 285 L C 2.290 179.178 176.870 0.030 0.000 1.089 285 L CA 3.058 57.973 54.840 0.126 0.000 0.757 285 L CB -0.627 41.534 42.059 0.171 0.000 0.899 285 L HN 1.102 nan 8.230 nan 0.000 0.434 286 T N -5.981 108.517 114.554 -0.094 0.000 3.129 286 T HA 0.006 4.355 4.350 -0.001 0.000 0.251 286 T C 1.551 176.192 174.700 -0.098 0.000 1.117 286 T CA 0.695 62.685 62.100 -0.183 0.000 1.034 286 T CB -0.694 67.902 68.868 -0.453 0.000 0.968 286 T HN 0.275 nan 8.240 nan 0.000 0.526 287 T N 1.941 116.473 114.554 -0.037 0.000 2.652 287 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 287 T C 2.200 176.917 174.700 0.029 0.000 1.039 287 T CA 1.792 63.905 62.100 0.023 0.000 1.153 287 T CB -0.662 68.244 68.868 0.064 0.000 0.863 287 T HN 0.546 nan 8.240 nan 0.000 0.428 288 S N -0.215 115.477 115.700 -0.013 0.000 2.345 288 S HA -0.152 4.317 4.470 -0.001 0.000 0.220 288 S C 2.457 177.071 174.600 0.024 0.000 1.031 288 S CA 1.432 59.612 58.200 -0.033 0.000 0.996 288 S CB -0.962 62.109 63.200 -0.215 0.000 0.882 288 S HN 0.670 nan 8.310 nan 0.000 0.445 289 C N 1.318 120.608 119.300 -0.016 0.000 2.432 289 C HA 0.079 4.539 4.460 -0.001 0.000 0.277 289 C C 2.829 177.872 174.990 0.088 0.000 1.249 289 C CA 1.163 60.196 59.018 0.025 0.000 1.725 289 C CB -1.823 25.901 27.740 -0.028 0.000 2.028 289 C HN 0.716 nan 8.230 nan 0.000 0.477 290 G N 0.428 109.285 108.800 0.096 0.000 2.421 290 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 290 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 290 G C 1.516 176.503 174.900 0.146 0.000 1.171 290 G CA 1.087 46.254 45.100 0.112 0.000 0.775 290 G HN 0.593 nan 8.290 nan 0.000 0.543 291 N N 0.369 119.160 118.700 0.152 0.000 2.188 291 N HA -0.068 4.671 4.740 -0.001 0.000 0.184 291 N C 2.402 177.964 175.510 0.085 0.000 1.018 291 N CA 1.537 54.689 53.050 0.169 0.000 0.858 291 N CB -0.682 37.805 38.487 0.000 0.000 0.989 291 N HN 0.243 nan 8.380 nan 0.000 0.426 292 T N 1.741 116.356 114.554 0.102 0.000 2.708 292 T HA -0.008 4.341 4.350 -0.001 0.000 0.266 292 T C 2.128 176.920 174.700 0.153 0.000 1.037 292 T CA 0.672 62.852 62.100 0.134 0.000 1.146 292 T CB -0.304 68.712 68.868 0.245 0.000 0.865 292 T HN 0.125 nan 8.240 nan 0.000 0.435 293 L N 0.647 121.939 121.223 0.115 0.000 2.012 293 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 293 L C 2.958 179.926 176.870 0.164 0.000 1.073 293 L CA 1.352 56.247 54.840 0.091 0.000 0.748 293 L CB -1.067 41.002 42.059 0.018 0.000 0.891 293 L HN 0.295 nan 8.230 nan 0.000 0.431 294 T N -1.384 113.283 114.554 0.189 0.000 2.777 294 T HA -0.233 4.116 4.350 -0.001 0.000 0.266 294 T C 1.998 176.893 174.700 0.325 0.000 1.040 294 T CA 1.471 63.715 62.100 0.240 0.000 1.141 294 T CB -0.447 68.597 68.868 0.293 0.000 0.868 294 T HN 0.465 nan 8.240 nan 0.000 0.444 295 C N 0.596 120.137 119.300 0.402 0.000 2.446 295 C HA -0.065 4.395 4.460 -0.001 0.000 0.277 295 C C 2.390 177.536 174.990 0.259 0.000 1.275 295 C CA 0.427 59.671 59.018 0.378 0.000 1.727 295 C CB -1.398 26.449 27.740 0.178 0.000 2.010 295 C HN 0.656 nan 8.230 nan 0.000 0.486 296 Y N 1.012 121.377 120.300 0.108 0.000 2.181 296 Y HA -0.118 4.431 4.550 -0.001 0.000 0.288 296 Y C 2.173 178.094 175.900 0.034 0.000 1.146 296 Y CA 2.094 60.235 58.100 0.068 0.000 1.164 296 Y CB -0.564 37.922 38.460 0.043 0.000 0.982 296 Y HN 0.333 nan 8.280 nan 0.000 0.515 297 L N 1.117 122.413 121.223 0.121 0.000 1.989 297 L HA -0.207 4.132 4.340 -0.001 0.000 0.211 297 L C 2.128 178.906 176.870 -0.154 0.000 1.071 297 L CA 2.067 56.863 54.840 -0.073 0.000 0.749 297 L CB -0.887 41.115 42.059 -0.096 0.000 0.890 297 L HN 0.154 nan 8.230 nan 0.000 0.431 298 K N -0.475 119.902 120.400 -0.039 0.000 2.057 298 K HA -0.081 4.239 4.320 -0.001 0.000 0.207 298 K C 2.081 178.682 176.600 0.001 0.000 1.049 298 K CA 1.349 57.610 56.287 -0.044 0.000 0.931 298 K CB -0.440 32.127 32.500 0.112 0.000 0.714 298 K HN 0.499 nan 8.250 nan 0.000 0.440 299 A N 1.094 123.922 122.820 0.013 0.000 1.930 299 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 299 A C 2.218 179.826 177.584 0.039 0.000 1.175 299 A CA 1.710 53.787 52.037 0.067 0.000 0.627 299 A CB -0.470 18.635 19.000 0.174 0.000 0.815 299 A HN 0.161 nan 8.150 nan 0.000 0.443 300 S N -0.085 115.513 115.700 -0.170 0.000 2.368 300 S HA -0.035 4.434 4.470 -0.001 0.000 0.225 300 S C 2.298 176.839 174.600 -0.099 0.000 1.030 300 S CA 1.180 59.244 58.200 -0.226 0.000 0.999 300 S CB -0.427 62.470 63.200 -0.504 0.000 0.844 300 S HN 0.786 nan 8.310 nan 0.000 0.459 301 A N 1.471 124.247 122.820 -0.074 0.000 1.930 301 A HA 0.177 4.496 4.320 -0.001 0.000 0.217 301 A C 2.333 179.982 177.584 0.110 0.000 1.175 301 A CA 1.579 53.637 52.037 0.035 0.000 0.627 301 A CB -0.991 18.026 19.000 0.028 0.000 0.815 301 A HN 0.504 nan 8.150 nan 0.000 0.443 302 A N -0.883 122.007 122.820 0.118 0.000 1.930 302 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 302 A C 2.381 180.007 177.584 0.069 0.000 1.175 302 A CA 1.655 53.638 52.037 -0.089 0.000 0.627 302 A CB -1.421 17.138 19.000 -0.734 0.000 0.815 302 A HN 0.995 nan 8.150 nan 0.000 0.443 303 c N 0.005 118.740 118.600 0.225 0.000 2.425 303 c HA -0.064 4.506 4.570 -0.001 0.000 0.277 303 c C 2.779 176.892 174.090 0.039 0.000 1.280 303 c CA 1.319 57.798 56.329 0.250 0.000 1.744 303 c CB -1.288 41.316 42.510 0.156 0.000 1.989 303 c HN 0.624 nan 8.230 nan 0.000 0.491 304 R N 0.828 121.256 120.500 -0.120 0.000 2.073 304 R HA 0.034 4.373 4.340 -0.001 0.000 0.229 304 R C 2.617 178.672 176.300 -0.409 0.000 1.120 304 R CA 1.441 57.325 56.100 -0.359 0.000 0.967 304 R CB -0.611 29.279 30.300 -0.683 0.000 0.862 304 R HN 0.596 nan 8.270 nan 0.000 0.436 305 A N 1.373 124.018 122.820 -0.291 0.000 1.933 305 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 305 A C 2.206 179.797 177.584 0.011 0.000 1.175 305 A CA 1.733 53.753 52.037 -0.027 0.000 0.628 305 A CB -0.408 18.623 19.000 0.052 0.000 0.814 305 A HN 0.385 nan 8.150 nan 0.000 0.444 306 A N -1.489 121.349 122.820 0.030 0.000 2.218 306 A HA 0.293 4.613 4.320 -0.001 0.000 0.209 306 A C 0.952 178.565 177.584 0.049 0.000 1.168 306 A CA 0.713 52.791 52.037 0.068 0.000 0.804 306 A CB -0.369 18.732 19.000 0.168 0.000 0.834 306 A HN 0.479 nan 8.150 nan 0.000 0.482 307 K N -1.271 119.142 120.400 0.022 0.000 3.125 307 K HA -0.156 4.163 4.320 -0.001 0.000 0.268 307 K C -0.970 175.643 176.600 0.022 0.000 1.078 307 K CA 0.148 56.443 56.287 0.014 0.000 0.775 307 K CB -1.876 30.637 32.500 0.022 0.000 1.253 307 K HN 0.335 nan 8.250 nan 0.000 0.486 308 L N 1.541 122.785 121.223 0.036 0.000 2.456 308 L HA 0.033 4.373 4.340 -0.001 0.000 0.272 308 L C 0.938 177.815 176.870 0.011 0.000 1.189 308 L CA 0.785 55.646 54.840 0.034 0.000 0.846 308 L CB 0.598 42.690 42.059 0.056 0.000 1.111 308 L HN 0.122 nan 8.230 nan 0.000 0.475 309 Q N 2.109 121.910 119.800 0.001 0.000 2.314 309 Q HA 0.189 4.529 4.340 -0.001 0.000 0.257 309 Q C -0.240 175.746 176.000 -0.023 0.000 0.975 309 Q CA -0.265 55.532 55.803 -0.011 0.000 0.933 309 Q CB 0.304 29.033 28.738 -0.015 0.000 1.195 309 Q HN 0.535 nan 8.270 nan 0.000 0.426 310 D N 1.474 121.862 120.400 -0.020 0.000 2.737 310 D HA -0.187 4.453 4.640 -0.001 0.000 0.238 310 D C -0.899 175.380 176.300 -0.035 0.000 1.157 310 D CA 0.197 54.181 54.000 -0.026 0.000 0.694 310 D CB -0.779 39.998 40.800 -0.038 0.000 1.021 310 D HN 0.649 nan 8.370 nan 0.000 0.420 311 c N 0.459 119.044 118.600 -0.025 0.000 2.585 311 c HA 0.730 5.299 4.570 -0.001 0.000 0.406 311 c C 0.693 174.768 174.090 -0.026 0.000 1.312 311 c CA -0.578 55.730 56.329 -0.036 0.000 1.924 311 c CB 0.734 43.232 42.510 -0.020 0.000 2.578 311 c HN 0.458 nan 8.230 nan 0.000 0.580 312 T N 6.249 120.777 114.554 -0.043 0.000 2.807 312 T HA 0.603 4.953 4.350 -0.001 0.000 0.279 312 T C -0.160 174.546 174.700 0.010 0.000 0.993 312 T CA -0.213 61.894 62.100 0.010 0.000 0.970 312 T CB 1.160 70.014 68.868 -0.023 0.000 0.950 312 T HN 0.780 nan 8.240 nan 0.000 0.441 313 M N 2.882 122.542 119.600 0.099 0.000 2.664 313 M HA 0.678 5.158 4.480 -0.001 0.000 0.314 313 M C -1.383 175.040 176.300 0.204 0.000 1.200 313 M CA -1.176 54.178 55.300 0.090 0.000 0.916 313 M CB 2.097 34.740 32.600 0.072 0.000 1.717 313 M HN 0.308 nan 8.290 nan 0.000 0.470 314 L N 2.183 123.488 121.223 0.138 0.000 2.441 314 L HA 0.681 5.021 4.340 -0.001 0.000 0.270 314 L C -1.587 175.303 176.870 0.033 0.000 0.973 314 L CA -0.459 54.463 54.840 0.136 0.000 0.842 314 L CB 1.858 44.017 42.059 0.168 0.000 1.239 314 L HN 0.508 nan 8.230 nan 0.000 0.406 315 V N 4.174 124.088 119.914 0.000 0.000 2.540 315 V HA 0.595 4.714 4.120 -0.001 0.000 0.302 315 V C -0.681 175.253 176.094 -0.267 0.000 1.035 315 V CA -0.627 61.645 62.300 -0.046 0.000 0.873 315 V CB 1.994 33.879 31.823 0.105 0.000 0.992 315 V HN 0.779 nan 8.190 nan 0.000 0.428 316 N N 3.427 121.925 118.700 -0.337 0.000 2.716 316 N HA 0.602 5.341 4.740 -0.001 0.000 0.253 316 N C 0.523 175.925 175.510 -0.180 0.000 1.170 316 N CA 0.631 53.270 53.050 -0.685 0.000 0.807 316 N CB 1.634 39.626 38.487 -0.825 0.000 1.183 316 N HN 1.101 nan 8.380 nan 0.000 0.524 317 G N 2.216 111.051 108.800 0.059 0.000 2.565 317 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.295 317 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.295 317 G C 0.512 175.275 174.900 -0.228 0.000 1.165 317 G CA 0.698 45.819 45.100 0.035 0.000 0.977 317 G HN 0.575 nan 8.290 nan 0.000 0.546 318 D N 1.216 121.398 120.400 -0.364 0.000 2.340 318 D HA 0.117 4.756 4.640 -0.001 0.000 0.220 318 D C 0.453 176.617 176.300 -0.226 0.000 1.039 318 D CA 0.792 54.383 54.000 -0.683 0.000 0.866 318 D CB -0.116 40.269 40.800 -0.692 0.000 0.913 318 D HN 0.418 nan 8.370 nan 0.000 0.523 319 D N 0.643 120.975 120.400 -0.114 0.000 2.317 319 D HA 0.287 4.927 4.640 -0.001 0.000 0.252 319 D C -0.898 175.393 176.300 -0.014 0.000 1.174 319 D CA -0.448 53.532 54.000 -0.033 0.000 0.866 319 D CB 1.077 41.853 40.800 -0.041 0.000 1.127 319 D HN 0.060 nan 8.370 nan 0.000 0.467 320 L N 4.358 125.618 121.223 0.062 0.000 2.408 320 L HA 0.543 4.883 4.340 -0.001 0.000 0.268 320 L C -1.714 175.176 176.870 0.035 0.000 0.986 320 L CA -0.572 54.316 54.840 0.079 0.000 0.820 320 L CB 2.119 44.296 42.059 0.197 0.000 1.303 320 L HN 0.133 nan 8.230 nan 0.000 0.411 321 V N 4.895 124.779 119.914 -0.050 0.000 2.760 321 V HA 0.681 4.800 4.120 -0.001 0.000 0.309 321 V C -0.991 174.933 176.094 -0.283 0.000 1.077 321 V CA -0.588 61.613 62.300 -0.166 0.000 0.910 321 V CB 2.399 34.158 31.823 -0.106 0.000 1.008 321 V HN 0.571 nan 8.190 nan 0.000 0.424 322 V N 5.779 125.324 119.914 -0.614 0.000 2.588 322 V HA 0.595 4.714 4.120 -0.001 0.000 0.304 322 V C -0.558 175.233 176.094 -0.505 0.000 1.042 322 V CA -0.467 61.438 62.300 -0.658 0.000 0.877 322 V CB 2.024 33.153 31.823 -1.156 0.000 0.996 322 V HN 0.680 nan 8.190 nan 0.000 0.425 323 I N 4.821 125.238 120.570 -0.255 0.000 2.466 323 I HA 0.663 4.832 4.170 -0.001 0.000 0.289 323 I C -0.101 175.928 176.117 -0.147 0.000 1.026 323 I CA -0.319 60.894 61.300 -0.145 0.000 1.078 323 I CB 1.712 39.676 38.000 -0.060 0.000 1.249 323 I HN 0.901 nan 8.210 nan 0.000 0.429 324 C N 2.341 121.558 119.300 -0.138 0.000 3.321 324 C HA 0.675 5.134 4.460 -0.001 0.000 0.363 324 C C -0.291 174.617 174.990 -0.136 0.000 1.705 324 C CA -0.856 58.096 59.018 -0.110 0.000 1.298 324 C CB 1.419 29.131 27.740 -0.047 0.000 2.086 324 C HN 0.703 nan 8.230 nan 0.000 0.438 325 E N 1.394 121.537 120.200 -0.094 0.000 2.194 325 E HA 0.451 4.800 4.350 -0.001 0.000 0.284 325 E C 0.081 176.653 176.600 -0.047 0.000 1.035 325 E CA 0.475 56.820 56.400 -0.091 0.000 0.836 325 E CB 1.051 30.710 29.700 -0.068 0.000 1.070 325 E HN 0.786 nan 8.360 nan 0.000 0.401 326 S N 2.953 118.631 115.700 -0.037 0.000 2.576 326 S HA 0.430 4.899 4.470 -0.001 0.000 0.276 326 S C 0.344 174.954 174.600 0.017 0.000 1.339 326 S CA 0.208 58.431 58.200 0.039 0.000 1.039 326 S CB 0.746 64.018 63.200 0.121 0.000 0.902 326 S HN 0.581 nan 8.310 nan 0.000 0.516 327 A N 3.114 125.953 122.820 0.032 0.000 2.538 327 A HA 0.672 4.991 4.320 -0.001 0.000 0.269 327 A C 0.807 178.396 177.584 0.008 0.000 1.231 327 A CA 0.261 52.305 52.037 0.011 0.000 0.948 327 A CB -0.624 18.382 19.000 0.011 0.000 1.110 327 A HN 1.840 nan 8.150 nan 0.000 0.529 328 G N -1.829 106.980 108.800 0.015 0.000 2.484 328 G HA2 0.062 4.021 3.960 -0.001 0.000 0.685 328 G HA3 0.062 4.021 3.960 -0.001 0.000 0.685 328 G C 0.351 175.261 174.900 0.017 0.000 1.294 328 G CA -0.134 44.957 45.100 -0.016 0.000 0.879 328 G HN 0.275 nan 8.290 nan 0.000 0.646 329 T N 0.684 115.218 114.554 -0.032 0.000 2.652 329 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 329 T C 2.501 177.233 174.700 0.053 0.000 1.039 329 T CA 2.207 64.322 62.100 0.024 0.000 1.153 329 T CB -0.245 68.599 68.868 -0.040 0.000 0.863 329 T HN 0.535 nan 8.240 nan 0.000 0.428 330 Q N 0.582 120.393 119.800 0.019 0.000 2.050 330 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 330 Q C 2.427 178.439 176.000 0.019 0.000 0.980 330 Q CA 1.427 57.240 55.803 0.017 0.000 0.840 330 Q CB -0.516 28.224 28.738 0.005 0.000 0.898 330 Q HN 0.450 nan 8.270 nan 0.000 0.424 331 E N 1.158 121.369 120.200 0.019 0.000 2.106 331 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 331 E C 1.339 177.952 176.600 0.022 0.000 0.984 331 E CA 1.137 57.547 56.400 0.017 0.000 0.806 331 E CB -0.109 29.599 29.700 0.013 0.000 0.750 331 E HN 0.211 nan 8.360 nan 0.000 0.458 332 D N -0.131 120.296 120.400 0.046 0.000 2.117 332 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 332 D C 1.732 178.031 176.300 -0.000 0.000 0.987 332 D CA 1.594 55.621 54.000 0.046 0.000 0.829 332 D CB -0.451 40.431 40.800 0.137 0.000 0.961 332 D HN 0.309 nan 8.370 nan 0.000 0.460 333 A N 0.917 123.748 122.820 0.018 0.000 1.933 333 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 333 A C 2.290 179.861 177.584 -0.021 0.000 1.175 333 A CA 2.136 54.168 52.037 -0.008 0.000 0.628 333 A CB -0.598 18.410 19.000 0.014 0.000 0.814 333 A HN 0.239 nan 8.150 nan 0.000 0.444 334 A N -0.749 122.067 122.820 -0.007 0.000 1.898 334 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 334 A C 2.436 180.015 177.584 -0.008 0.000 1.181 334 A CA 1.907 53.941 52.037 -0.005 0.000 0.620 334 A CB -0.813 18.188 19.000 0.002 0.000 0.819 334 A HN 0.431 nan 8.150 nan 0.000 0.442 335 S N -0.248 115.445 115.700 -0.011 0.000 2.368 335 S HA -0.081 4.388 4.470 -0.001 0.000 0.225 335 S C 1.847 176.434 174.600 -0.020 0.000 1.030 335 S CA 1.255 59.453 58.200 -0.004 0.000 0.999 335 S CB -0.405 62.793 63.200 -0.004 0.000 0.844 335 S HN 0.498 nan 8.310 nan 0.000 0.459 336 L N 0.953 122.110 121.223 -0.110 0.000 2.046 336 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 336 L C 2.720 179.570 176.870 -0.032 0.000 1.077 336 L CA 1.221 55.936 54.840 -0.208 0.000 0.747 336 L CB -0.277 41.563 42.059 -0.365 0.000 0.896 336 L HN 0.265 nan 8.230 nan 0.000 0.432 337 R N -1.005 119.483 120.500 -0.019 0.000 2.091 337 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 337 R C 2.102 178.416 176.300 0.024 0.000 1.136 337 R CA 1.425 57.531 56.100 0.010 0.000 0.959 337 R CB -0.413 29.886 30.300 -0.002 0.000 0.856 337 R HN 0.237 nan 8.270 nan 0.000 0.437 338 V N 0.558 120.487 119.914 0.025 0.000 2.427 338 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 338 V C 1.892 177.996 176.094 0.017 0.000 1.051 338 V CA 1.566 63.873 62.300 0.013 0.000 1.048 338 V CB -0.551 31.284 31.823 0.019 0.000 0.666 338 V HN 0.222 nan 8.190 nan 0.000 0.456 339 F N 1.591 121.492 119.950 -0.082 0.000 2.102 339 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 339 F C 2.414 178.152 175.800 -0.104 0.000 1.105 339 F CA 2.308 60.255 58.000 -0.089 0.000 1.239 339 F CB -0.492 38.448 39.000 -0.099 0.000 0.991 339 F HN 0.110 nan 8.300 nan 0.000 0.474 340 T N 0.137 114.762 114.554 0.118 0.000 2.821 340 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 340 T C 1.672 176.352 174.700 -0.034 0.000 1.046 340 T CA 1.679 63.850 62.100 0.119 0.000 1.139 340 T CB -0.323 68.693 68.868 0.246 0.000 0.871 340 T HN 0.419 nan 8.240 nan 0.000 0.454 341 E N 1.164 121.324 120.200 -0.067 0.000 2.106 341 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 341 E C 2.574 179.039 176.600 -0.224 0.000 0.984 341 E CA 0.930 57.265 56.400 -0.107 0.000 0.806 341 E CB -0.199 29.453 29.700 -0.081 0.000 0.750 341 E HN 0.485 nan 8.360 nan 0.000 0.458 342 A N 1.455 124.083 122.820 -0.320 0.000 1.873 342 A HA -0.172 4.148 4.320 -0.001 0.000 0.215 342 A C 2.185 179.337 177.584 -0.719 0.000 1.186 342 A CA 1.188 52.890 52.037 -0.559 0.000 0.616 342 A CB -0.310 18.399 19.000 -0.485 0.000 0.823 342 A HN 0.099 nan 8.150 nan 0.000 0.442 343 M N -0.138 119.152 119.600 -0.516 0.000 2.108 343 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 343 M C 2.174 178.401 176.300 -0.121 0.000 1.066 343 M CA 2.076 57.203 55.300 -0.288 0.000 1.107 343 M CB -1.960 30.410 32.600 -0.384 0.000 1.356 343 M HN 0.457 nan 8.290 nan 0.000 0.406 344 T N 0.031 114.512 114.554 -0.121 0.000 2.746 344 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 344 T C 1.955 176.591 174.700 -0.107 0.000 1.039 344 T CA 1.073 63.136 62.100 -0.062 0.000 1.142 344 T CB -0.189 68.650 68.868 -0.048 0.000 0.866 344 T HN 0.383 nan 8.240 nan 0.000 0.444 345 R N 0.018 120.381 120.500 -0.229 0.000 2.152 345 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 345 R C 1.586 177.807 176.300 -0.132 0.000 1.117 345 R CA 1.070 57.032 56.100 -0.229 0.000 0.981 345 R CB -0.257 29.830 30.300 -0.355 0.000 0.870 345 R HN 0.444 nan 8.270 nan 0.000 0.451 346 Y N -0.055 120.185 120.300 -0.099 0.000 2.529 346 Y HA 0.109 4.658 4.550 -0.001 0.000 0.290 346 Y C 0.816 176.664 175.900 -0.087 0.000 1.177 346 Y CA -0.393 57.637 58.100 -0.117 0.000 1.305 346 Y CB -0.067 38.346 38.460 -0.079 0.000 1.047 346 Y HN -0.058 nan 8.280 nan 0.000 0.522 347 S N -0.033 115.706 115.700 0.064 0.000 3.978 347 S HA -0.063 4.407 4.470 -0.001 0.000 0.402 347 S C -0.075 174.543 174.600 0.030 0.000 0.927 347 S CA 0.458 58.680 58.200 0.037 0.000 1.197 347 S CB -1.417 61.795 63.200 0.021 0.000 0.855 347 S HN 0.754 nan 8.310 nan 0.000 0.524 348 A N 1.899 124.757 122.820 0.063 0.000 3.448 348 A HA 0.544 4.863 4.320 -0.001 0.000 0.232 348 A C -2.305 175.403 177.584 0.207 0.000 1.018 348 A CA -0.481 51.627 52.037 0.118 0.000 0.996 348 A CB 0.831 19.935 19.000 0.174 0.000 1.283 348 A HN 0.463 nan 8.150 nan 0.000 0.586 349 P HA 0.265 nan 4.420 nan 0.000 0.272 349 P C -2.857 174.498 177.300 0.091 0.000 1.223 349 P CA -0.798 62.360 63.100 0.096 0.000 0.784 349 P CB 0.633 32.323 31.700 -0.017 0.000 0.923 350 P HA 0.116 nan 4.420 nan 0.000 0.279 350 P C 0.580 177.812 177.300 -0.114 0.000 1.252 350 P CA -0.016 62.971 63.100 -0.188 0.000 0.811 350 P CB 0.992 32.516 31.700 -0.294 0.000 1.035 351 G N 1.237 109.964 108.800 -0.121 0.000 2.664 351 G HA2 0.023 3.982 3.960 -0.001 0.000 0.216 351 G HA3 0.023 3.982 3.960 -0.001 0.000 0.216 351 G C -0.079 174.778 174.900 -0.072 0.000 1.243 351 G CA 0.135 45.195 45.100 -0.068 0.000 0.859 351 G HN 0.466 nan 8.290 nan 0.000 0.574 352 D N 1.987 122.339 120.400 -0.080 0.000 2.277 352 D HA 0.352 4.991 4.640 -0.001 0.000 0.249 352 D C -2.419 173.831 176.300 -0.083 0.000 1.134 352 D CA -1.052 52.910 54.000 -0.062 0.000 0.863 352 D CB 1.564 42.337 40.800 -0.044 0.000 1.143 352 D HN -0.003 nan 8.370 nan 0.000 0.458 353 P HA 0.091 nan 4.420 nan 0.000 0.264 353 P C -2.200 175.085 177.300 -0.026 0.000 1.193 353 P CA -0.762 62.315 63.100 -0.039 0.000 0.763 353 P CB -0.070 31.620 31.700 -0.018 0.000 0.810 354 P HA 0.066 nan 4.420 nan 0.000 0.271 354 P C -1.079 176.209 177.300 -0.020 0.000 1.218 354 P CA -0.051 63.068 63.100 0.033 0.000 0.780 354 P CB 0.729 32.510 31.700 0.134 0.000 0.901 355 Q N 2.539 122.341 119.800 0.003 0.000 2.347 355 Q HA 0.606 4.946 4.340 -0.001 0.000 0.271 355 Q C -2.835 173.158 176.000 -0.012 0.000 1.064 355 Q CA -2.315 53.477 55.803 -0.018 0.000 0.800 355 Q CB 2.259 31.002 28.738 0.008 0.000 1.304 355 Q HN 0.259 nan 8.270 nan 0.000 0.438 356 P HA 0.120 nan 4.420 nan 0.000 0.275 356 P C -0.910 176.263 177.300 -0.213 0.000 1.227 356 P CA 0.084 63.105 63.100 -0.132 0.000 0.781 356 P CB 1.041 32.644 31.700 -0.161 0.000 0.906 357 E N 2.081 122.116 120.200 -0.275 0.000 2.238 357 E HA 0.224 4.574 4.350 -0.001 0.000 0.267 357 E C -0.571 175.839 176.600 -0.316 0.000 0.887 357 E CA -0.486 55.795 56.400 -0.197 0.000 0.769 357 E CB 1.522 31.202 29.700 -0.033 0.000 1.187 357 E HN 0.453 nan 8.360 nan 0.000 0.416 358 Y N -0.247 120.197 120.300 0.241 0.000 2.557 358 Y HA 0.165 4.714 4.550 -0.001 0.000 0.247 358 Y C 0.254 176.399 175.900 0.409 0.000 1.164 358 Y CA -0.389 57.917 58.100 0.342 0.000 1.218 358 Y CB 1.009 39.573 38.460 0.174 0.000 1.210 358 Y HN 0.245 nan 8.280 nan 0.000 0.529 359 D N 0.617 121.169 120.400 0.252 0.000 2.462 359 D HA 0.107 4.746 4.640 -0.001 0.000 0.245 359 D C 0.797 176.902 176.300 -0.326 0.000 1.122 359 D CA -0.285 53.730 54.000 0.025 0.000 0.864 359 D CB 1.536 42.356 40.800 0.035 0.000 1.098 359 D HN 0.134 nan 8.370 nan 0.000 0.541 360 L N 4.280 124.984 121.223 -0.866 0.000 2.081 360 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 360 L C 1.807 178.358 176.870 -0.532 0.000 1.080 360 L CA 1.989 56.153 54.840 -1.126 0.000 0.754 360 L CB -0.350 40.783 42.059 -1.544 0.000 0.893 360 L HN 0.609 nan 8.230 nan 0.000 0.433 361 E N -0.815 119.178 120.200 -0.346 0.000 2.268 361 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 361 E C 1.877 178.388 176.600 -0.150 0.000 0.995 361 E CA 0.742 57.019 56.400 -0.206 0.000 0.836 361 E CB -0.104 29.522 29.700 -0.123 0.000 0.763 361 E HN 0.628 nan 8.360 nan 0.000 0.491 362 L N 0.991 122.130 121.223 -0.140 0.000 2.591 362 L HA 0.194 4.534 4.340 -0.001 0.000 0.228 362 L C 0.481 177.301 176.870 -0.082 0.000 1.133 362 L CA -0.074 54.717 54.840 -0.082 0.000 0.880 362 L CB 0.170 42.204 42.059 -0.042 0.000 1.033 362 L HN 0.087 nan 8.230 nan 0.000 0.450 363 I N 0.275 120.768 120.570 -0.128 0.000 2.297 363 I HA 0.117 4.286 4.170 -0.001 0.000 0.291 363 I C 0.005 176.073 176.117 -0.081 0.000 1.033 363 I CA 0.046 61.286 61.300 -0.099 0.000 1.253 363 I CB 1.333 39.252 38.000 -0.134 0.000 1.396 363 I HN -0.082 nan 8.210 nan 0.000 0.476 364 T N 5.073 119.601 114.554 -0.043 0.000 2.767 364 T HA 0.432 4.781 4.350 -0.001 0.000 0.288 364 T C -0.110 174.584 174.700 -0.011 0.000 0.963 364 T CA -0.571 61.514 62.100 -0.025 0.000 1.019 364 T CB 0.883 69.743 68.868 -0.014 0.000 0.923 364 T HN 0.708 nan 8.240 nan 0.000 0.468 365 S N 0.772 116.468 115.700 -0.007 0.000 2.548 365 S HA 0.432 4.901 4.470 -0.001 0.000 0.276 365 S C 0.140 174.752 174.600 0.020 0.000 1.129 365 S CA -0.854 57.345 58.200 -0.002 0.000 0.931 365 S CB 0.655 63.839 63.200 -0.027 0.000 1.068 365 S HN 0.895 nan 8.310 nan 0.000 0.480 366 C N 1.879 121.194 119.300 0.025 0.000 4.356 366 C HA -0.179 4.281 4.460 -0.001 0.000 0.296 366 C C 1.353 176.409 174.990 0.110 0.000 1.424 366 C CA 0.688 59.742 59.018 0.060 0.000 2.000 366 C CB -3.245 24.526 27.740 0.052 0.000 1.262 366 C HN 1.674 nan 8.230 nan 0.000 0.789 367 S N -1.569 114.177 115.700 0.078 0.000 3.358 367 S HA -0.197 4.272 4.470 -0.001 0.000 0.309 367 S C 0.295 174.941 174.600 0.077 0.000 1.247 367 S CA 1.274 59.517 58.200 0.072 0.000 0.961 367 S CB -0.897 62.359 63.200 0.092 0.000 1.074 367 S HN 1.042 nan 8.310 nan 0.000 0.625 368 S N 1.579 117.334 115.700 0.091 0.000 2.667 368 S HA 0.811 5.280 4.470 -0.001 0.000 0.292 368 S C -0.427 174.195 174.600 0.037 0.000 1.126 368 S CA -0.906 57.361 58.200 0.111 0.000 0.881 368 S CB 1.846 65.197 63.200 0.251 0.000 1.132 368 S HN 0.594 nan 8.310 nan 0.000 0.492 369 N N -0.898 117.810 118.700 0.013 0.000 2.494 369 N HA 0.424 5.164 4.740 -0.001 0.000 0.270 369 N C -1.734 173.708 175.510 -0.112 0.000 1.285 369 N CA -0.578 52.434 53.050 -0.062 0.000 0.812 369 N CB 1.087 39.526 38.487 -0.079 0.000 1.557 369 N HN 0.343 nan 8.380 nan 0.000 0.487 370 V N 0.429 120.242 119.914 -0.169 0.000 2.546 370 V HA 0.501 4.620 4.120 -0.001 0.000 0.284 370 V C 0.405 176.358 176.094 -0.235 0.000 1.050 370 V CA -0.079 62.092 62.300 -0.215 0.000 0.981 370 V CB 0.951 32.634 31.823 -0.234 0.000 0.990 370 V HN 0.849 nan 8.190 nan 0.000 0.474 371 S N 2.759 118.247 115.700 -0.354 0.000 2.732 371 S HA 0.815 5.284 4.470 -0.001 0.000 0.293 371 S C -1.319 173.191 174.600 -0.150 0.000 1.159 371 S CA -0.458 57.578 58.200 -0.273 0.000 0.847 371 S CB 2.086 65.088 63.200 -0.330 0.000 1.169 371 S HN 0.644 nan 8.310 nan 0.000 0.501 372 V N 0.948 120.866 119.914 0.006 0.000 2.876 372 V HA 0.994 5.114 4.120 -0.001 0.000 0.312 372 V C -0.270 175.767 176.094 -0.095 0.000 1.085 372 V CA 0.278 62.532 62.300 -0.077 0.000 0.945 372 V CB 1.359 32.990 31.823 -0.321 0.000 1.017 372 V HN 1.294 nan 8.190 nan 0.000 0.428 373 A N 4.346 126.940 122.820 -0.377 0.000 2.566 373 A HA 0.909 5.228 4.320 -0.001 0.000 0.291 373 A C -1.325 175.652 177.584 -1.012 0.000 1.278 373 A CA -0.562 51.068 52.037 -0.679 0.000 0.711 373 A CB 1.730 20.192 19.000 -0.897 0.000 1.332 373 A HN 0.935 nan 8.150 nan 0.000 0.478 374 H N 0.219 118.937 119.070 -0.586 0.000 2.806 374 H HA 0.411 4.967 4.556 -0.001 0.000 0.367 374 H C -1.275 173.744 175.328 -0.514 0.000 1.136 374 H CA -0.357 55.377 56.048 -0.522 0.000 1.178 374 H CB 1.817 31.245 29.762 -0.556 0.000 1.718 374 H HN 0.905 nan 8.280 nan 0.000 0.540 375 D N 0.515 120.832 120.400 -0.138 0.000 2.478 375 D HA 0.269 4.908 4.640 -0.001 0.000 0.269 375 D C 1.386 177.781 176.300 0.159 0.000 1.232 375 D CA -0.406 53.583 54.000 -0.019 0.000 1.059 375 D CB 0.438 41.226 40.800 -0.020 0.000 1.104 375 D HN 0.435 nan 8.370 nan 0.000 0.566 376 A N -0.290 122.619 122.820 0.149 0.000 1.986 376 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 376 A C 2.067 179.718 177.584 0.112 0.000 1.171 376 A CA 1.974 54.093 52.037 0.136 0.000 0.640 376 A CB -1.075 17.969 19.000 0.073 0.000 0.811 376 A HN 0.468 nan 8.150 nan 0.000 0.451 377 S N -1.935 113.815 115.700 0.083 0.000 2.522 377 S HA 0.308 4.777 4.470 -0.001 0.000 0.227 377 S C 1.543 176.181 174.600 0.063 0.000 0.986 377 S CA 1.027 59.261 58.200 0.057 0.000 0.929 377 S CB -0.025 63.197 63.200 0.037 0.000 0.769 377 S HN 1.681 nan 8.310 nan 0.000 0.529 378 G N 1.671 110.531 108.800 0.101 0.000 2.175 378 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.244 378 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.244 378 G C 0.077 175.023 174.900 0.077 0.000 0.982 378 G CA 0.205 45.348 45.100 0.071 0.000 0.641 378 G HN 0.521 nan 8.290 nan 0.000 0.527 379 K N 0.952 121.389 120.400 0.063 0.000 2.326 379 K HA 0.440 4.759 4.320 -0.001 0.000 0.275 379 K C 0.739 177.343 176.600 0.008 0.000 1.018 379 K CA -0.674 55.638 56.287 0.042 0.000 0.962 379 K CB 0.315 32.816 32.500 0.002 0.000 0.953 379 K HN 0.292 nan 8.250 nan 0.000 0.475 380 R N 1.795 122.264 120.500 -0.052 0.000 2.489 380 R HA 0.120 4.460 4.340 -0.001 0.000 0.287 380 R C -0.622 175.448 176.300 -0.382 0.000 1.053 380 R CA -0.238 55.660 56.100 -0.336 0.000 1.036 380 R CB 1.074 31.172 30.300 -0.337 0.000 0.966 380 R HN 0.331 nan 8.270 nan 0.000 0.432 381 V N 5.480 125.103 119.914 -0.486 0.000 2.525 381 V HA 0.332 4.451 4.120 -0.001 0.000 0.299 381 V C -1.405 174.523 176.094 -0.276 0.000 1.034 381 V CA -0.737 61.375 62.300 -0.313 0.000 0.863 381 V CB 1.116 32.808 31.823 -0.218 0.000 0.999 381 V HN 0.591 nan 8.190 nan 0.000 0.423 382 Y N 7.535 127.827 120.300 -0.014 0.000 2.299 382 Y HA 0.680 5.229 4.550 -0.001 0.000 0.326 382 Y C 0.088 176.058 175.900 0.116 0.000 1.164 382 Y CA 0.097 58.204 58.100 0.011 0.000 1.234 382 Y CB 1.249 39.672 38.460 -0.061 0.000 1.219 382 Y HN 0.799 nan 8.280 nan 0.000 0.497 383 Y N 0.188 120.537 120.300 0.083 0.000 2.670 383 Y HA 0.657 5.207 4.550 -0.001 0.000 0.334 383 Y C -2.261 173.684 175.900 0.074 0.000 1.185 383 Y CA -2.067 56.061 58.100 0.045 0.000 1.053 383 Y CB 0.578 39.029 38.460 -0.014 0.000 1.298 383 Y HN 0.447 nan 8.280 nan 0.000 0.459 384 L N 2.027 123.281 121.223 0.052 0.000 2.289 384 L HA 0.772 5.111 4.340 -0.001 0.000 0.285 384 L C 0.037 177.048 176.870 0.236 0.000 1.049 384 L CA 0.431 55.297 54.840 0.044 0.000 0.804 384 L CB 1.411 43.540 42.059 0.117 0.000 1.195 384 L HN 1.044 nan 8.230 nan 0.000 0.428 385 T N 4.236 118.890 114.554 0.167 0.000 2.716 385 T HA 0.880 5.230 4.350 -0.001 0.000 0.286 385 T C -1.234 173.570 174.700 0.174 0.000 1.052 385 T CA -0.556 61.727 62.100 0.306 0.000 1.024 385 T CB 1.144 70.153 68.868 0.235 0.000 1.349 385 T HN 0.855 nan 8.240 nan 0.000 0.525 386 R N 0.389 120.934 120.500 0.076 0.000 2.741 386 R HA 0.443 4.782 4.340 -0.001 0.000 0.276 386 R C -1.675 174.453 176.300 -0.285 0.000 1.028 386 R CA -0.990 55.037 56.100 -0.121 0.000 0.865 386 R CB 0.254 30.407 30.300 -0.245 0.000 1.268 386 R HN 0.515 nan 8.270 nan 0.000 0.475 387 D N 1.959 122.191 120.400 -0.279 0.000 2.450 387 D HA 0.061 4.700 4.640 -0.001 0.000 0.247 387 D C -1.344 174.585 176.300 -0.618 0.000 1.162 387 D CA -1.433 52.358 54.000 -0.347 0.000 0.879 387 D CB 1.295 41.974 40.800 -0.202 0.000 1.163 387 D HN 0.373 nan 8.370 nan 0.000 0.472 388 P HA -0.021 nan 4.420 nan 0.000 0.245 388 P C 1.133 178.108 177.300 -0.542 0.000 1.212 388 P CA 0.178 62.588 63.100 -1.149 0.000 0.774 388 P CB 0.342 31.217 31.700 -1.375 0.000 0.999 389 T N 0.193 114.548 114.554 -0.332 0.000 2.607 389 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 389 T C 1.816 176.455 174.700 -0.101 0.000 1.049 389 T CA 2.514 64.520 62.100 -0.156 0.000 1.162 389 T CB -1.166 67.653 68.868 -0.081 0.000 0.863 389 T HN 0.201 nan 8.240 nan 0.000 0.424 390 T N 2.184 116.684 114.554 -0.089 0.000 2.708 390 T HA -0.051 4.298 4.350 -0.001 0.000 0.266 390 T C -0.554 174.105 174.700 -0.067 0.000 1.037 390 T CA 1.206 63.282 62.100 -0.040 0.000 1.146 390 T CB -1.196 67.684 68.868 0.020 0.000 0.865 390 T HN 0.332 nan 8.240 nan 0.000 0.435 391 P HA -0.001 nan 4.420 nan 0.000 0.215 391 P C 1.459 178.790 177.300 0.053 0.000 1.153 391 P CA 0.935 64.025 63.100 -0.016 0.000 0.853 391 P CB -0.163 31.485 31.700 -0.088 0.000 0.788 392 L N -1.653 119.561 121.223 -0.015 0.000 2.156 392 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 392 L C 2.412 179.324 176.870 0.070 0.000 1.095 392 L CA 1.171 56.036 54.840 0.041 0.000 0.770 392 L CB -1.044 41.003 42.059 -0.020 0.000 0.914 392 L HN -0.051 nan 8.230 nan 0.000 0.439 393 A N 0.453 123.299 122.820 0.043 0.000 1.902 393 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 393 A C 2.384 180.032 177.584 0.106 0.000 1.181 393 A CA 1.348 53.427 52.037 0.071 0.000 0.623 393 A CB -0.389 18.628 19.000 0.027 0.000 0.818 393 A HN 0.313 nan 8.150 nan 0.000 0.443 394 R N -0.579 119.958 120.500 0.061 0.000 2.115 394 R HA 0.019 4.358 4.340 -0.001 0.000 0.226 394 R C 2.409 178.850 176.300 0.236 0.000 1.100 394 R CA 0.975 57.127 56.100 0.087 0.000 0.980 394 R CB -0.385 29.908 30.300 -0.012 0.000 0.875 394 R HN 0.505 nan 8.270 nan 0.000 0.445 395 A N 1.383 124.367 122.820 0.274 0.000 1.930 395 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 395 A C 2.371 180.187 177.584 0.386 0.000 1.175 395 A CA 1.560 53.873 52.037 0.459 0.000 0.627 395 A CB -0.544 18.758 19.000 0.503 0.000 0.815 395 A HN 0.368 nan 8.150 nan 0.000 0.443 396 A N -1.321 121.638 122.820 0.231 0.000 1.902 396 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 396 A C 2.101 179.789 177.584 0.172 0.000 1.181 396 A CA 1.428 53.555 52.037 0.150 0.000 0.623 396 A CB -0.827 18.242 19.000 0.116 0.000 0.818 396 A HN 0.829 nan 8.150 nan 0.000 0.443 397 W N 0.901 122.237 121.300 0.060 0.000 2.379 397 W HA -0.118 4.541 4.660 -0.001 0.000 0.307 397 W C 1.689 178.247 176.519 0.065 0.000 1.200 397 W CA 1.821 59.188 57.345 0.036 0.000 1.297 397 W CB -0.349 29.114 29.460 0.006 0.000 1.140 397 W HN 0.545 nan 8.180 nan 0.000 0.507 398 E N -0.756 119.690 120.200 0.409 0.000 2.338 398 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 398 E C 1.935 178.686 176.600 0.252 0.000 1.007 398 E CA 1.476 58.078 56.400 0.336 0.000 0.849 398 E CB -0.100 29.832 29.700 0.388 0.000 0.774 398 E HN 0.075 nan 8.360 nan 0.000 0.506 399 T N 0.003 114.695 114.554 0.230 0.000 2.904 399 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 399 T C 1.689 176.380 174.700 -0.014 0.000 1.059 399 T CA 1.171 63.344 62.100 0.122 0.000 1.137 399 T CB 0.104 69.054 68.868 0.137 0.000 0.879 399 T HN 0.217 nan 8.240 nan 0.000 0.467 400 A N 0.240 123.019 122.820 -0.068 0.000 2.288 400 A HA 0.347 4.667 4.320 -0.001 0.000 0.216 400 A C 0.870 178.376 177.584 -0.130 0.000 1.199 400 A CA -0.093 51.863 52.037 -0.135 0.000 0.891 400 A CB 0.500 19.367 19.000 -0.222 0.000 0.923 400 A HN 0.122 nan 8.150 nan 0.000 0.500 401 R N 0.078 120.523 120.500 -0.093 0.000 2.651 401 R HA 0.377 4.717 4.340 -0.001 0.000 0.278 401 R C -1.721 174.601 176.300 0.037 0.000 1.010 401 R CA -0.588 55.516 56.100 0.006 0.000 0.896 401 R CB 0.984 31.322 30.300 0.063 0.000 1.211 401 R HN 0.415 nan 8.270 nan 0.000 0.456 402 H N 0.629 119.768 119.070 0.115 0.000 2.646 402 H HA 0.245 4.801 4.556 -0.001 0.000 0.325 402 H C 0.489 175.884 175.328 0.111 0.000 1.075 402 H CA 0.510 56.625 56.048 0.112 0.000 1.421 402 H CB 1.047 30.852 29.762 0.072 0.000 1.461 402 H HN 0.568 nan 8.280 nan 0.000 0.525 403 T N -0.011 114.653 114.554 0.184 0.000 2.916 403 T HA 0.294 4.644 4.350 -0.001 0.000 0.292 403 T C -1.720 172.994 174.700 0.023 0.000 1.055 403 T CA -2.071 60.093 62.100 0.106 0.000 1.009 403 T CB 1.628 70.553 68.868 0.095 0.000 1.118 403 T HN 0.241 nan 8.240 nan 0.000 0.497 404 P HA 0.088 nan 4.420 nan 0.000 0.216 404 P C -0.174 177.064 177.300 -0.104 0.000 1.150 404 P CA 0.487 63.517 63.100 -0.117 0.000 0.837 404 P CB 0.099 31.728 31.700 -0.119 0.000 0.786 405 V N 1.150 121.016 119.914 -0.080 0.000 2.409 405 V HA 0.212 4.332 4.120 -0.001 0.000 0.291 405 V C -0.159 175.879 176.094 -0.094 0.000 1.020 405 V CA -0.823 61.421 62.300 -0.094 0.000 0.848 405 V CB 1.537 33.305 31.823 -0.092 0.000 0.990 405 V HN 0.003 nan 8.190 nan 0.000 0.430 406 N N 3.194 121.798 118.700 -0.160 0.000 2.602 406 N HA 0.055 4.795 4.740 -0.001 0.000 0.238 406 N C 1.411 176.719 175.510 -0.337 0.000 1.084 406 N CA 0.176 53.077 53.050 -0.248 0.000 0.952 406 N CB 1.561 39.780 38.487 -0.447 0.000 1.244 406 N HN 0.838 nan 8.380 nan 0.000 0.512 407 S N 1.916 117.531 115.700 -0.142 0.000 2.399 407 S HA -0.127 4.342 4.470 -0.001 0.000 0.231 407 S C 1.860 176.426 174.600 -0.057 0.000 1.022 407 S CA 0.256 58.408 58.200 -0.079 0.000 0.983 407 S CB -0.416 62.787 63.200 0.005 0.000 0.803 407 S HN 0.790 nan 8.310 nan 0.000 0.480 408 W N 1.404 122.609 121.300 -0.158 0.000 2.342 408 W HA -0.051 4.608 4.660 -0.001 0.000 0.297 408 W C 1.693 178.134 176.519 -0.131 0.000 1.213 408 W CA 0.555 57.775 57.345 -0.208 0.000 1.251 408 W CB -1.059 27.901 29.460 -0.834 0.000 1.136 408 W HN 0.367 nan 8.180 nan 0.000 0.526 409 L N 2.832 123.411 121.223 -1.074 0.000 2.072 409 L HA 0.169 4.508 4.340 -0.001 0.000 0.205 409 L C 2.679 179.329 176.870 -0.366 0.000 1.079 409 L CA 2.820 57.080 54.840 -0.968 0.000 0.752 409 L CB -1.390 39.889 42.059 -1.299 0.000 0.906 409 L HN 0.047 nan 8.230 nan 0.000 0.436 410 G N -0.775 107.842 108.800 -0.304 0.000 2.422 410 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 410 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 410 G C 1.460 176.355 174.900 -0.008 0.000 1.146 410 G CA 0.686 45.691 45.100 -0.160 0.000 0.769 410 G HN 0.428 nan 8.290 nan 0.000 0.547 411 N N 0.481 119.239 118.700 0.097 0.000 2.270 411 N HA 0.017 4.756 4.740 -0.001 0.000 0.181 411 N C 2.218 177.877 175.510 0.248 0.000 1.016 411 N CA 0.487 53.725 53.050 0.314 0.000 0.870 411 N CB -0.086 38.660 38.487 0.431 0.000 0.979 411 N HN 0.328 nan 8.380 nan 0.000 0.431 412 I N 0.848 121.515 120.570 0.162 0.000 2.252 412 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 412 I C 1.992 178.161 176.117 0.086 0.000 1.102 412 I CA 0.782 62.161 61.300 0.132 0.000 1.385 412 I CB -0.115 38.022 38.000 0.229 0.000 1.064 412 I HN 0.034 nan 8.210 nan 0.000 0.414 413 I N 0.089 120.706 120.570 0.078 0.000 2.142 413 I HA -0.316 3.853 4.170 -0.001 0.000 0.240 413 I C 2.506 178.718 176.117 0.158 0.000 1.078 413 I CA 1.344 62.718 61.300 0.123 0.000 1.343 413 I CB -0.245 37.789 38.000 0.057 0.000 1.046 413 I HN 0.213 nan 8.210 nan 0.000 0.405 414 M N -0.755 118.850 119.600 0.009 0.000 2.254 414 M HA -0.111 4.368 4.480 -0.001 0.000 0.265 414 M C 0.926 176.968 176.300 -0.429 0.000 1.066 414 M CA 1.690 56.867 55.300 -0.205 0.000 1.123 414 M CB -0.707 31.641 32.600 -0.421 0.000 1.388 414 M HN 0.211 nan 8.290 nan 0.000 0.425 415 Y N -0.744 119.550 120.300 -0.011 0.000 2.713 415 Y HA 0.501 5.050 4.550 -0.001 0.000 0.269 415 Y C 1.720 177.376 175.900 -0.408 0.000 1.106 415 Y CA -0.398 57.588 58.100 -0.190 0.000 1.174 415 Y CB -0.882 37.444 38.460 -0.223 0.000 1.186 415 Y HN 0.136 nan 8.280 nan 0.000 0.555 416 A N 0.903 123.524 122.820 -0.331 0.000 1.948 416 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 416 A C -0.429 176.904 177.584 -0.418 0.000 1.177 416 A CA 1.736 53.562 52.037 -0.351 0.000 0.636 416 A CB -1.305 17.511 19.000 -0.307 0.000 0.815 416 A HN 0.298 nan 8.150 nan 0.000 0.449 417 P HA 0.016 nan 4.420 nan 0.000 0.229 417 P C 0.670 177.725 177.300 -0.409 0.000 1.160 417 P CA 1.200 64.036 63.100 -0.440 0.000 0.777 417 P CB -0.372 31.071 31.700 -0.429 0.000 0.814 418 T N -2.284 112.048 114.554 -0.370 0.000 2.900 418 T HA 0.065 4.414 4.350 -0.001 0.000 0.307 418 T C 1.142 175.475 174.700 -0.612 0.000 1.065 418 T CA -0.579 61.268 62.100 -0.422 0.000 1.105 418 T CB 0.529 68.918 68.868 -0.798 0.000 0.979 418 T HN -0.171 nan 8.240 nan 0.000 0.544 419 L N 2.467 123.247 121.223 -0.738 0.000 2.042 419 L HA 0.012 4.352 4.340 -0.001 0.000 0.210 419 L C 2.369 178.927 176.870 -0.519 0.000 1.076 419 L CA 1.692 56.032 54.840 -0.833 0.000 0.749 419 L CB -0.965 40.466 42.059 -1.046 0.000 0.893 419 L HN 0.929 nan 8.230 nan 0.000 0.432 420 W N -0.778 120.316 121.300 -0.343 0.000 2.418 420 W HA 0.085 4.744 4.660 -0.001 0.000 0.292 420 W C 2.021 178.408 176.519 -0.220 0.000 1.213 420 W CA 0.784 57.961 57.345 -0.279 0.000 1.283 420 W CB -1.423 27.912 29.460 -0.209 0.000 1.119 420 W HN 0.312 nan 8.180 nan 0.000 0.542 421 A N 1.868 124.242 122.820 -0.744 0.000 1.930 421 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 421 A C 2.256 179.700 177.584 -0.233 0.000 1.175 421 A CA 1.700 53.461 52.037 -0.460 0.000 0.627 421 A CB -0.711 17.866 19.000 -0.706 0.000 0.815 421 A HN 0.309 nan 8.150 nan 0.000 0.443 422 R N -1.336 118.949 120.500 -0.358 0.000 2.062 422 R HA 0.044 4.384 4.340 -0.001 0.000 0.229 422 R C 2.375 178.491 176.300 -0.307 0.000 1.128 422 R CA 1.499 57.421 56.100 -0.297 0.000 0.960 422 R CB -0.394 29.627 30.300 -0.465 0.000 0.855 422 R HN 0.624 nan 8.270 nan 0.000 0.432 423 M N 0.393 119.645 119.600 -0.580 0.000 2.132 423 M HA -0.104 4.375 4.480 -0.001 0.000 0.263 423 M C 1.673 177.775 176.300 -0.330 0.000 1.065 423 M CA 1.824 56.777 55.300 -0.578 0.000 1.122 423 M CB 0.201 32.441 32.600 -0.599 0.000 1.365 423 M HN 0.100 nan 8.290 nan 0.000 0.411 424 I N -0.831 119.454 120.570 -0.474 0.000 2.900 424 I HA -0.125 4.044 4.170 -0.001 0.000 0.251 424 I C 2.095 178.061 176.117 -0.253 0.000 1.102 424 I CA 0.257 61.083 61.300 -0.791 0.000 1.457 424 I CB -0.389 37.147 38.000 -0.773 0.000 1.285 424 I HN 0.216 nan 8.210 nan 0.000 0.459 425 L N 0.421 121.673 121.223 0.048 0.000 1.989 425 L HA -0.236 4.103 4.340 -0.001 0.000 0.211 425 L C 2.722 179.892 176.870 0.500 0.000 1.071 425 L CA 1.733 56.794 54.840 0.370 0.000 0.749 425 L CB -0.546 41.777 42.059 0.440 0.000 0.890 425 L HN 0.290 nan 8.230 nan 0.000 0.431 426 M N -0.839 119.025 119.600 0.439 0.000 2.067 426 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 426 M C 2.346 179.131 176.300 0.808 0.000 1.069 426 M CA 2.164 57.835 55.300 0.618 0.000 1.117 426 M CB -0.819 31.973 32.600 0.319 0.000 1.334 426 M HN 0.264 nan 8.290 nan 0.000 0.407 427 T N -1.199 113.802 114.554 0.745 0.000 2.684 427 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 427 T C 1.672 176.645 174.700 0.455 0.000 1.036 427 T CA 1.987 64.473 62.100 0.643 0.000 1.148 427 T CB -0.589 68.707 68.868 0.712 0.000 0.863 427 T HN 0.440 nan 8.240 nan 0.000 0.436 428 H N 0.471 119.695 119.070 0.257 0.000 2.270 428 H HA -0.018 4.538 4.556 -0.001 0.000 0.299 428 H C 1.814 176.985 175.328 -0.262 0.000 1.077 428 H CA 1.619 57.676 56.048 0.015 0.000 1.294 428 H CB -0.559 29.064 29.762 -0.233 0.000 1.371 428 H HN 0.342 nan 8.280 nan 0.000 0.491 429 F N -1.080 118.797 119.950 -0.123 0.000 2.259 429 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 429 F C 2.093 177.700 175.800 -0.320 0.000 1.088 429 F CA 0.619 58.296 58.000 -0.538 0.000 1.358 429 F CB -0.605 37.598 39.000 -1.327 0.000 1.040 429 F HN 0.143 nan 8.300 nan 0.000 0.505 430 F N -0.535 119.478 119.950 0.105 0.000 2.293 430 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 430 F C 2.717 178.535 175.800 0.030 0.000 1.086 430 F CA 1.430 59.523 58.000 0.154 0.000 1.375 430 F CB -0.782 38.422 39.000 0.339 0.000 1.045 430 F HN -0.079 nan 8.300 nan 0.000 0.516 431 S N 0.306 116.070 115.700 0.107 0.000 2.368 431 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 431 S C 2.147 176.699 174.600 -0.080 0.000 1.029 431 S CA 1.280 59.474 58.200 -0.010 0.000 0.988 431 S CB -0.417 62.755 63.200 -0.047 0.000 0.838 431 S HN 0.335 nan 8.310 nan 0.000 0.462 432 I N 1.314 121.773 120.570 -0.186 0.000 2.179 432 I HA -0.170 4.000 4.170 -0.001 0.000 0.242 432 I C 2.254 178.319 176.117 -0.087 0.000 1.088 432 I CA 1.133 62.319 61.300 -0.190 0.000 1.357 432 I CB -0.365 37.449 38.000 -0.311 0.000 1.051 432 I HN 0.320 nan 8.210 nan 0.000 0.409 433 L N 0.143 121.320 121.223 -0.076 0.000 2.079 433 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 433 L C 2.567 179.444 176.870 0.011 0.000 1.081 433 L CA 1.358 56.179 54.840 -0.030 0.000 0.752 433 L CB -0.570 41.435 42.059 -0.089 0.000 0.896 433 L HN 0.297 nan 8.230 nan 0.000 0.433 434 L N -0.261 120.979 121.223 0.029 0.000 2.017 434 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 434 L C 2.882 179.762 176.870 0.016 0.000 1.073 434 L CA 1.323 56.189 54.840 0.043 0.000 0.745 434 L CB -0.666 41.423 42.059 0.050 0.000 0.894 434 L HN 0.240 nan 8.230 nan 0.000 0.432 435 A N -1.036 121.781 122.820 -0.005 0.000 1.978 435 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 435 A C 2.061 179.645 177.584 0.000 0.000 1.170 435 A CA 1.380 53.410 52.037 -0.011 0.000 0.636 435 A CB -0.227 18.754 19.000 -0.032 0.000 0.810 435 A HN 0.451 nan 8.150 nan 0.000 0.448 436 Q N -1.016 118.789 119.800 0.008 0.000 2.282 436 Q HA 0.112 4.451 4.340 -0.001 0.000 0.206 436 Q C -0.490 175.529 176.000 0.031 0.000 0.878 436 Q CA 0.276 56.093 55.803 0.023 0.000 0.944 436 Q CB 0.182 28.942 28.738 0.037 0.000 1.100 436 Q HN 0.775 nan 8.270 nan 0.000 0.509 437 E N 0.890 121.109 120.200 0.031 0.000 2.297 437 E HA -0.233 4.116 4.350 -0.001 0.000 0.228 437 E C -0.358 176.269 176.600 0.045 0.000 1.213 437 E CA 0.267 56.689 56.400 0.038 0.000 0.712 437 E CB -0.915 28.804 29.700 0.032 0.000 1.202 437 E HN 0.416 nan 8.360 nan 0.000 0.376 438 Q N -0.246 119.583 119.800 0.049 0.000 2.155 438 Q HA 0.119 4.458 4.340 -0.001 0.000 0.273 438 Q C 1.083 177.118 176.000 0.059 0.000 0.857 438 Q CA -0.431 55.407 55.803 0.058 0.000 1.116 438 Q CB 0.494 29.276 28.738 0.072 0.000 1.209 438 Q HN 0.195 nan 8.270 nan 0.000 0.460 439 L N 1.023 122.282 121.223 0.059 0.000 2.131 439 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 439 L C 1.716 178.634 176.870 0.079 0.000 1.092 439 L CA 1.950 56.831 54.840 0.069 0.000 0.759 439 L CB -0.060 42.066 42.059 0.110 0.000 0.903 439 L HN 0.295 nan 8.230 nan 0.000 0.435 440 E N -1.031 119.213 120.200 0.073 0.000 2.479 440 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 440 E C 0.674 177.313 176.600 0.065 0.000 1.049 440 E CA -0.147 56.295 56.400 0.071 0.000 0.870 440 E CB 0.169 29.906 29.700 0.062 0.000 0.944 440 E HN 0.265 nan 8.360 nan 0.000 0.492 441 K N 2.189 122.628 120.400 0.066 0.000 2.349 441 K HA 0.258 4.577 4.320 -0.001 0.000 0.289 441 K C -0.378 176.261 176.600 0.064 0.000 1.064 441 K CA -0.279 56.047 56.287 0.065 0.000 0.947 441 K CB 0.602 33.145 32.500 0.072 0.000 1.007 441 K HN -0.083 nan 8.250 nan 0.000 0.478 442 A N 5.139 127.994 122.820 0.058 0.000 2.462 442 A HA 0.316 4.635 4.320 -0.001 0.000 0.243 442 A C -0.448 177.158 177.584 0.037 0.000 1.076 442 A CA -0.173 51.894 52.037 0.049 0.000 0.773 442 A CB 0.169 19.204 19.000 0.057 0.000 1.010 442 A HN 0.780 nan 8.150 nan 0.000 0.493 443 L N 1.586 122.809 121.223 0.000 0.000 2.370 443 L HA 0.399 4.738 4.340 -0.001 0.000 0.266 443 L C -0.865 175.967 176.870 -0.064 0.000 1.002 443 L CA -1.055 53.766 54.840 -0.032 0.000 0.818 443 L CB 2.075 44.084 42.059 -0.083 0.000 1.325 443 L HN 0.583 nan 8.230 nan 0.000 0.418 444 D N 1.285 121.650 120.400 -0.058 0.000 2.256 444 D HA 0.479 5.118 4.640 -0.001 0.000 0.250 444 D C -0.395 175.828 176.300 -0.128 0.000 1.093 444 D CA -0.032 53.936 54.000 -0.054 0.000 0.882 444 D CB 1.731 42.515 40.800 -0.026 0.000 1.185 444 D HN 0.623 nan 8.370 nan 0.000 0.437 445 C N 0.361 119.582 119.300 -0.131 0.000 3.340 445 C HA 0.706 5.165 4.460 -0.001 0.000 0.333 445 C C -1.135 173.786 174.990 -0.115 0.000 1.464 445 C CA -0.814 58.100 59.018 -0.174 0.000 1.337 445 C CB 1.439 29.016 27.740 -0.272 0.000 1.740 445 C HN 0.539 nan 8.230 nan 0.000 0.450 446 Q N 0.250 119.982 119.800 -0.112 0.000 2.375 446 Q HA 0.762 5.101 4.340 -0.001 0.000 0.271 446 Q C -1.466 174.482 176.000 -0.087 0.000 1.074 446 Q CA -0.448 55.318 55.803 -0.061 0.000 0.808 446 Q CB 2.629 31.340 28.738 -0.045 0.000 1.327 446 Q HN 0.710 nan 8.270 nan 0.000 0.441 447 I N 2.594 123.127 120.570 -0.062 0.000 2.439 447 I HA 0.210 4.379 4.170 -0.001 0.000 0.285 447 I C -1.062 175.065 176.117 0.017 0.000 1.021 447 I CA -0.804 60.369 61.300 -0.212 0.000 1.091 447 I CB 1.087 38.682 38.000 -0.676 0.000 1.242 447 I HN 0.674 nan 8.210 nan 0.000 0.439 448 Y N 5.179 125.523 120.300 0.073 0.000 3.305 448 Y HA -0.260 4.289 4.550 -0.001 0.000 0.212 448 Y C 1.476 177.357 175.900 -0.033 0.000 1.248 448 Y CA 1.105 59.241 58.100 0.060 0.000 1.359 448 Y CB -1.983 36.523 38.460 0.078 0.000 1.407 448 Y HN 0.984 nan 8.280 nan 0.000 0.572 449 G N -2.137 106.747 108.800 0.140 0.000 2.284 449 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.247 449 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.247 449 G C 0.512 175.416 174.900 0.007 0.000 1.012 449 G CA 0.219 45.355 45.100 0.060 0.000 0.618 449 G HN 1.584 nan 8.290 nan 0.000 0.521 450 A N -0.383 122.436 122.820 -0.002 0.000 2.316 450 A HA 0.624 4.944 4.320 -0.001 0.000 0.284 450 A C 0.717 178.079 177.584 -0.371 0.000 1.115 450 A CA 0.500 52.356 52.037 -0.302 0.000 0.812 450 A CB 0.838 19.520 19.000 -0.530 0.000 1.064 450 A HN 1.540 nan 8.150 nan 0.000 0.489 451 C N 2.423 121.425 119.300 -0.495 0.000 2.388 451 C HA 0.763 5.222 4.460 -0.001 0.000 0.362 451 C C -0.954 173.610 174.990 -0.711 0.000 1.266 451 C CA -0.397 58.411 59.018 -0.349 0.000 2.028 451 C CB -1.233 26.475 27.740 -0.052 0.000 2.440 451 C HN 0.657 nan 8.230 nan 0.000 0.547 452 Y N 2.633 122.748 120.300 -0.308 0.000 2.512 452 Y HA 0.447 4.997 4.550 -0.001 0.000 0.348 452 Y C 0.267 176.047 175.900 -0.200 0.000 0.990 452 Y CA -0.470 57.412 58.100 -0.363 0.000 1.033 452 Y CB 1.816 39.971 38.460 -0.507 0.000 1.259 452 Y HN 0.576 nan 8.280 nan 0.000 0.461 453 S N 3.723 119.435 115.700 0.020 0.000 2.422 453 S HA 0.696 5.166 4.470 -0.001 0.000 0.308 453 S C -0.959 173.676 174.600 0.057 0.000 1.097 453 S CA -0.302 57.938 58.200 0.066 0.000 1.099 453 S CB -0.388 62.891 63.200 0.131 0.000 0.976 453 S HN 0.534 nan 8.310 nan 0.000 0.471 454 I N 3.871 124.450 120.570 0.015 0.000 2.545 454 I HA 0.369 4.539 4.170 -0.001 0.000 0.292 454 I C -0.241 175.891 176.117 0.026 0.000 1.040 454 I CA -0.716 60.602 61.300 0.031 0.000 1.068 454 I CB 2.238 40.228 38.000 -0.018 0.000 1.251 454 I HN 0.559 nan 8.210 nan 0.000 0.424 455 E N 6.667 126.906 120.200 0.064 0.000 2.194 455 E HA 0.177 4.527 4.350 -0.001 0.000 0.284 455 E C -1.861 174.792 176.600 0.089 0.000 1.035 455 E CA -1.558 54.884 56.400 0.070 0.000 0.836 455 E CB 1.175 30.923 29.700 0.079 0.000 1.070 455 E HN 0.319 nan 8.360 nan 0.000 0.401 456 P HA -0.195 nan 4.420 nan 0.000 0.216 456 P C 1.042 178.500 177.300 0.263 0.000 1.150 456 P CA 1.122 64.302 63.100 0.133 0.000 0.843 456 P CB 0.219 31.940 31.700 0.036 0.000 0.787 457 L N -0.886 120.465 121.223 0.214 0.000 2.353 457 L HA -0.141 4.198 4.340 -0.001 0.000 0.220 457 L C 1.374 178.352 176.870 0.179 0.000 1.133 457 L CA 1.168 56.149 54.840 0.234 0.000 0.798 457 L CB -0.683 41.475 42.059 0.165 0.000 0.922 457 L HN -0.004 nan 8.230 nan 0.000 0.445 458 D N -0.318 120.173 120.400 0.152 0.000 2.340 458 D HA -0.000 4.639 4.640 -0.001 0.000 0.220 458 D C 2.261 178.642 176.300 0.134 0.000 1.039 458 D CA 0.317 54.385 54.000 0.113 0.000 0.866 458 D CB 0.296 41.154 40.800 0.097 0.000 0.913 458 D HN 0.303 nan 8.370 nan 0.000 0.523 459 L N 0.936 122.279 121.223 0.201 0.000 2.043 459 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 459 L C -0.440 176.549 176.870 0.198 0.000 1.075 459 L CA 1.573 56.547 54.840 0.224 0.000 0.752 459 L CB -1.472 40.783 42.059 0.327 0.000 0.891 459 L HN 0.043 nan 8.230 nan 0.000 0.432 460 P HA -0.190 nan 4.420 nan 0.000 0.215 460 P C 1.453 178.816 177.300 0.105 0.000 1.153 460 P CA 1.308 64.457 63.100 0.081 0.000 0.853 460 P CB 0.029 31.623 31.700 -0.177 0.000 0.788 461 Q N -0.807 119.008 119.800 0.024 0.000 2.050 461 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 461 Q C 2.217 178.229 176.000 0.021 0.000 0.980 461 Q CA 1.261 57.062 55.803 -0.003 0.000 0.840 461 Q CB -0.686 28.036 28.738 -0.026 0.000 0.898 461 Q HN 0.272 nan 8.270 nan 0.000 0.424 462 I N 0.634 121.232 120.570 0.047 0.000 2.163 462 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 462 I C 2.243 178.404 176.117 0.074 0.000 1.085 462 I CA 1.248 62.569 61.300 0.035 0.000 1.347 462 I CB -0.319 37.762 38.000 0.134 0.000 1.044 462 I HN 0.205 nan 8.210 nan 0.000 0.408 463 I N 0.422 121.088 120.570 0.160 0.000 2.226 463 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 463 I C 2.664 178.805 176.117 0.040 0.000 1.100 463 I CA 1.444 62.843 61.300 0.164 0.000 1.374 463 I CB -0.445 37.656 38.000 0.170 0.000 1.057 463 I HN 0.314 nan 8.210 nan 0.000 0.413 464 E N 1.240 121.505 120.200 0.108 0.000 2.051 464 E HA -0.239 4.111 4.350 -0.001 0.000 0.192 464 E C 2.422 179.016 176.600 -0.009 0.000 0.991 464 E CA 1.107 57.548 56.400 0.069 0.000 0.799 464 E CB 0.104 29.901 29.700 0.161 0.000 0.748 464 E HN 0.298 nan 8.360 nan 0.000 0.449 465 R N 0.155 120.637 120.500 -0.032 0.000 2.073 465 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 465 R C 2.530 178.755 176.300 -0.125 0.000 1.134 465 R CA 1.057 57.108 56.100 -0.081 0.000 0.952 465 R CB -0.579 29.651 30.300 -0.117 0.000 0.850 465 R HN 0.352 nan 8.270 nan 0.000 0.433 466 L N -0.803 120.316 121.223 -0.174 0.000 2.209 466 L HA -0.028 4.311 4.340 -0.001 0.000 0.207 466 L C 1.871 178.436 176.870 -0.508 0.000 1.094 466 L CA 0.882 55.510 54.840 -0.354 0.000 0.790 466 L CB -0.234 41.559 42.059 -0.443 0.000 0.932 466 L HN 0.242 nan 8.230 nan 0.000 0.447 467 H N -0.843 118.158 119.070 -0.115 0.000 3.046 467 H HA 0.331 4.887 4.556 -0.001 0.000 0.262 467 H C 0.892 176.130 175.328 -0.151 0.000 1.044 467 H CA 0.762 56.725 56.048 -0.141 0.000 1.209 467 H CB 1.086 30.738 29.762 -0.184 0.000 1.507 467 H HN 0.260 nan 8.280 nan 0.000 0.507 468 G N 0.912 109.683 108.800 -0.049 0.000 2.699 468 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.686 468 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.686 468 G C 0.618 175.456 174.900 -0.103 0.000 1.301 468 G CA -0.192 44.878 45.100 -0.050 0.000 0.816 468 G HN 0.212 nan 8.290 nan 0.000 0.595 469 L N 0.993 122.220 121.223 0.006 0.000 2.191 469 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 469 L C 3.171 180.058 176.870 0.027 0.000 1.103 469 L CA 2.168 57.079 54.840 0.118 0.000 0.769 469 L CB -0.443 41.744 42.059 0.213 0.000 0.908 469 L HN 0.922 nan 8.230 nan 0.000 0.438 470 S N -0.168 115.508 115.700 -0.041 0.000 2.442 470 S HA -0.149 4.320 4.470 -0.001 0.000 0.236 470 S C 2.060 176.567 174.600 -0.155 0.000 1.007 470 S CA 0.764 58.927 58.200 -0.061 0.000 0.965 470 S CB -0.352 62.804 63.200 -0.073 0.000 0.773 470 S HN 0.371 nan 8.310 nan 0.000 0.504 471 A N 0.625 123.256 122.820 -0.316 0.000 2.125 471 A HA 0.182 4.502 4.320 -0.001 0.000 0.219 471 A C 1.382 178.743 177.584 -0.372 0.000 1.156 471 A CA 0.827 52.602 52.037 -0.437 0.000 0.671 471 A CB -0.793 17.856 19.000 -0.585 0.000 0.794 471 A HN 0.590 nan 8.150 nan 0.000 0.459 472 F N -0.224 119.741 119.950 0.026 0.000 2.727 472 F HA 0.146 4.673 4.527 -0.001 0.000 0.302 472 F C 1.726 177.566 175.800 0.066 0.000 1.097 472 F CA 0.468 58.504 58.000 0.060 0.000 1.330 472 F CB 0.130 39.196 39.000 0.109 0.000 1.084 472 F HN 0.249 nan 8.300 nan 0.000 0.578 473 S N -1.391 114.401 115.700 0.154 0.000 2.960 473 S HA 0.307 4.776 4.470 -0.001 0.000 0.256 473 S C -0.012 174.658 174.600 0.116 0.000 1.017 473 S CA -0.378 57.911 58.200 0.149 0.000 1.144 473 S CB -0.620 62.661 63.200 0.134 0.000 1.109 473 S HN 0.044 nan 8.310 nan 0.000 0.638 474 L N 3.330 124.535 121.223 -0.030 0.000 2.456 474 L HA 0.434 4.773 4.340 -0.001 0.000 0.272 474 L C 0.586 177.372 176.870 -0.140 0.000 1.189 474 L CA 0.163 54.862 54.840 -0.235 0.000 0.846 474 L CB -0.014 41.748 42.059 -0.494 0.000 1.111 474 L HN 0.682 nan 8.230 nan 0.000 0.475 475 H N -1.498 117.369 119.070 -0.338 0.000 2.918 475 H HA 0.360 4.916 4.556 -0.001 0.000 0.303 475 H C -0.301 174.905 175.328 -0.204 0.000 1.380 475 H CA -0.835 55.113 56.048 -0.166 0.000 1.134 475 H CB 0.999 30.765 29.762 0.007 0.000 1.842 475 H HN 0.374 nan 8.280 nan 0.000 0.533 476 S N -0.433 115.312 115.700 0.076 0.000 3.608 476 S HA -0.226 4.243 4.470 -0.001 0.000 0.382 476 S C -0.665 173.941 174.600 0.011 0.000 0.945 476 S CA 0.466 58.719 58.200 0.090 0.000 1.256 476 S CB -2.359 60.883 63.200 0.070 0.000 0.913 476 S HN 0.513 nan 8.310 nan 0.000 0.518 477 Y N 1.777 122.107 120.300 0.050 0.000 2.330 477 Y HA 0.331 4.881 4.550 -0.001 0.000 0.341 477 Y C 1.423 177.366 175.900 0.072 0.000 1.278 477 Y CA 0.294 58.422 58.100 0.046 0.000 1.453 477 Y CB 0.380 38.868 38.460 0.048 0.000 1.342 477 Y HN 0.518 nan 8.280 nan 0.000 0.590 478 S N 1.049 116.893 115.700 0.240 0.000 2.579 478 S HA 0.123 4.593 4.470 -0.001 0.000 0.275 478 S C -2.040 172.641 174.600 0.134 0.000 1.345 478 S CA -1.040 57.249 58.200 0.148 0.000 1.031 478 S CB 1.158 64.424 63.200 0.109 0.000 0.892 478 S HN 0.431 nan 8.310 nan 0.000 0.529 479 P HA 0.006 nan 4.420 nan 0.000 0.215 479 P C 1.724 179.063 177.300 0.065 0.000 1.153 479 P CA 1.661 64.807 63.100 0.076 0.000 0.853 479 P CB -0.438 31.298 31.700 0.060 0.000 0.788 480 G N -0.256 108.579 108.800 0.058 0.000 2.402 480 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.216 480 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.216 480 G C 1.661 176.589 174.900 0.047 0.000 1.162 480 G CA 0.788 45.913 45.100 0.042 0.000 0.777 480 G HN 0.253 nan 8.290 nan 0.000 0.539 481 E N 0.679 120.926 120.200 0.078 0.000 2.072 481 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 481 E C 2.426 179.067 176.600 0.068 0.000 0.985 481 E CA 0.707 57.164 56.400 0.095 0.000 0.801 481 E CB -0.384 29.430 29.700 0.191 0.000 0.750 481 E HN 0.485 nan 8.360 nan 0.000 0.452 482 I N 0.875 121.493 120.570 0.079 0.000 2.208 482 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 482 I C 1.900 178.037 176.117 0.032 0.000 1.097 482 I CA 1.110 62.440 61.300 0.051 0.000 1.363 482 I CB -0.435 37.611 38.000 0.077 0.000 1.051 482 I HN 0.171 nan 8.210 nan 0.000 0.413 483 N N 0.719 119.440 118.700 0.035 0.000 2.120 483 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 483 N C 1.907 177.421 175.510 0.007 0.000 1.024 483 N CA 1.173 54.237 53.050 0.022 0.000 0.852 483 N CB -0.429 38.072 38.487 0.023 0.000 1.003 483 N HN 0.347 nan 8.380 nan 0.000 0.424 484 R N 0.823 121.323 120.500 -0.001 0.000 2.075 484 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 484 R C 1.879 178.149 176.300 -0.050 0.000 1.126 484 R CA 0.888 56.971 56.100 -0.029 0.000 0.963 484 R CB -0.067 30.209 30.300 -0.040 0.000 0.858 484 R HN -0.034 nan 8.270 nan 0.000 0.435 485 V N 0.899 120.791 119.914 -0.037 0.000 2.358 485 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 485 V C 2.450 178.529 176.094 -0.025 0.000 1.047 485 V CA 1.826 64.098 62.300 -0.048 0.000 1.035 485 V CB -0.683 31.131 31.823 -0.015 0.000 0.658 485 V HN 0.535 nan 8.190 nan 0.000 0.452 486 A N -0.414 122.403 122.820 -0.004 0.000 1.908 486 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 486 A C 2.576 180.167 177.584 0.012 0.000 1.181 486 A CA 2.348 54.392 52.037 0.013 0.000 0.627 486 A CB -0.811 18.203 19.000 0.023 0.000 0.818 486 A HN 0.502 nan 8.150 nan 0.000 0.445 487 S N -1.260 114.441 115.700 0.001 0.000 2.356 487 S HA -0.212 4.258 4.470 -0.001 0.000 0.223 487 S C 2.100 176.701 174.600 0.001 0.000 1.032 487 S CA 1.614 59.816 58.200 0.004 0.000 1.005 487 S CB -0.983 62.215 63.200 -0.005 0.000 0.867 487 S HN 0.768 nan 8.310 nan 0.000 0.449 488 C N 1.479 120.763 119.300 -0.026 0.000 2.429 488 C HA 0.051 4.510 4.460 -0.001 0.000 0.277 488 C C 2.531 177.517 174.990 -0.006 0.000 1.262 488 C CA 0.914 59.910 59.018 -0.036 0.000 1.733 488 C CB -1.762 25.916 27.740 -0.104 0.000 2.010 488 C HN 0.694 nan 8.230 nan 0.000 0.483 489 L N 0.248 121.473 121.223 0.002 0.000 2.046 489 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 489 L C 3.024 179.913 176.870 0.031 0.000 1.077 489 L CA 1.684 56.540 54.840 0.028 0.000 0.747 489 L CB -0.841 41.249 42.059 0.051 0.000 0.896 489 L HN 0.372 nan 8.230 nan 0.000 0.432 490 R N 0.292 120.817 120.500 0.041 0.000 2.075 490 R HA -0.170 4.170 4.340 -0.001 0.000 0.232 490 R C 2.342 178.715 176.300 0.121 0.000 1.126 490 R CA 1.252 57.392 56.100 0.066 0.000 0.963 490 R CB -0.246 30.091 30.300 0.061 0.000 0.858 490 R HN 0.273 nan 8.270 nan 0.000 0.435 491 K N 0.736 121.196 120.400 0.100 0.000 2.032 491 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 491 K C 1.592 178.328 176.600 0.227 0.000 1.048 491 K CA 1.379 57.747 56.287 0.134 0.000 0.927 491 K CB 0.053 32.597 32.500 0.073 0.000 0.712 491 K HN -0.005 nan 8.250 nan 0.000 0.441 492 L N -0.255 121.046 121.223 0.130 0.000 2.446 492 L HA 0.201 4.540 4.340 -0.001 0.000 0.219 492 L C 1.037 177.853 176.870 -0.090 0.000 1.116 492 L CA 1.200 56.103 54.840 0.105 0.000 0.844 492 L CB 0.051 42.146 42.059 0.061 0.000 0.970 492 L HN 0.503 nan 8.230 nan 0.000 0.457 493 G N 0.103 108.763 108.800 -0.233 0.000 2.248 493 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.263 493 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.263 493 G C -0.008 174.763 174.900 -0.214 0.000 1.082 493 G CA 0.094 44.865 45.100 -0.549 0.000 0.863 493 G HN 0.087 nan 8.290 nan 0.000 0.495 494 V N 0.651 120.537 119.914 -0.046 0.000 2.607 494 V HA 0.431 4.550 4.120 -0.001 0.000 0.289 494 V C -1.057 175.116 176.094 0.132 0.000 1.053 494 V CA -1.479 60.877 62.300 0.093 0.000 0.996 494 V CB 1.456 33.375 31.823 0.160 0.000 0.995 494 V HN 0.231 nan 8.190 nan 0.000 0.476 495 P HA 0.135 nan 4.420 nan 0.000 0.268 495 P C -2.427 174.969 177.300 0.161 0.000 1.208 495 P CA -0.624 62.477 63.100 0.001 0.000 0.777 495 P CB -0.086 31.419 31.700 -0.324 0.000 0.875 496 P HA 0.031 nan 4.420 nan 0.000 0.277 496 P C 0.734 178.178 177.300 0.240 0.000 1.271 496 P CA -0.419 62.772 63.100 0.153 0.000 0.795 496 P CB 0.650 32.394 31.700 0.073 0.000 1.101 497 L N 1.850 123.225 121.223 0.253 0.000 2.051 497 L HA -0.233 4.107 4.340 -0.001 0.000 0.214 497 L C 2.809 179.841 176.870 0.269 0.000 1.076 497 L CA 2.267 57.285 54.840 0.296 0.000 0.758 497 L CB -1.275 40.906 42.059 0.202 0.000 0.890 497 L HN 0.413 nan 8.230 nan 0.000 0.433 498 R N -1.457 119.137 120.500 0.157 0.000 2.105 498 R HA -0.124 4.216 4.340 -0.001 0.000 0.239 498 R C 1.846 178.197 176.300 0.085 0.000 1.135 498 R CA 1.820 57.989 56.100 0.114 0.000 0.967 498 R CB -1.393 28.936 30.300 0.049 0.000 0.861 498 R HN 0.357 nan 8.270 nan 0.000 0.442 499 V N 0.271 120.180 119.914 -0.007 0.000 2.379 499 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 499 V C 1.951 177.971 176.094 -0.123 0.000 1.044 499 V CA 1.641 63.851 62.300 -0.149 0.000 1.036 499 V CB -0.654 30.952 31.823 -0.362 0.000 0.664 499 V HN 0.379 nan 8.190 nan 0.000 0.453 500 W N 0.266 121.673 121.300 0.177 0.000 2.402 500 W HA -0.095 4.564 4.660 -0.001 0.000 0.286 500 W C 2.723 179.442 176.519 0.333 0.000 1.221 500 W CA 1.392 58.891 57.345 0.256 0.000 1.257 500 W CB -0.203 29.423 29.460 0.275 0.000 1.120 500 W HN 0.070 nan 8.180 nan 0.000 0.551 501 R N -0.239 120.566 120.500 0.507 0.000 2.075 501 R HA -0.209 4.130 4.340 -0.001 0.000 0.232 501 R C 2.055 178.426 176.300 0.118 0.000 1.126 501 R CA 2.057 58.353 56.100 0.327 0.000 0.963 501 R CB -0.740 29.749 30.300 0.315 0.000 0.858 501 R HN 0.225 nan 8.270 nan 0.000 0.435 502 H N 0.406 119.499 119.070 0.038 0.000 2.321 502 H HA -0.043 4.513 4.556 -0.001 0.000 0.300 502 H C 2.048 177.340 175.328 -0.060 0.000 1.087 502 H CA 2.311 58.340 56.048 -0.031 0.000 1.319 502 H CB 0.122 29.855 29.762 -0.047 0.000 1.379 502 H HN 0.160 nan 8.280 nan 0.000 0.501 503 R N -0.300 120.212 120.500 0.020 0.000 2.092 503 R HA -0.032 4.308 4.340 -0.001 0.000 0.231 503 R C 2.553 178.773 176.300 -0.134 0.000 1.119 503 R CA 0.952 57.022 56.100 -0.051 0.000 0.970 503 R CB -0.253 30.066 30.300 0.032 0.000 0.864 503 R HN 0.375 nan 8.270 nan 0.000 0.440 504 A N 1.293 124.055 122.820 -0.097 0.000 1.933 504 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 504 A C 2.041 179.334 177.584 -0.485 0.000 1.175 504 A CA 1.118 52.936 52.037 -0.364 0.000 0.628 504 A CB -0.309 18.485 19.000 -0.344 0.000 0.814 504 A HN 0.209 nan 8.150 nan 0.000 0.444 505 R N -0.723 119.567 120.500 -0.351 0.000 2.092 505 R HA -0.083 4.256 4.340 -0.001 0.000 0.231 505 R C 2.602 178.724 176.300 -0.298 0.000 1.119 505 R CA 1.392 57.305 56.100 -0.312 0.000 0.970 505 R CB -0.355 29.790 30.300 -0.258 0.000 0.864 505 R HN 0.572 nan 8.270 nan 0.000 0.440 506 S N 0.328 115.840 115.700 -0.312 0.000 2.357 506 S HA -0.079 4.391 4.470 -0.001 0.000 0.221 506 S C 2.061 176.520 174.600 -0.236 0.000 1.031 506 S CA 1.032 59.080 58.200 -0.254 0.000 0.982 506 S CB -0.082 62.973 63.200 -0.242 0.000 0.853 506 S HN 0.089 nan 8.310 nan 0.000 0.458 507 V N 2.598 122.326 119.914 -0.310 0.000 2.332 507 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 507 V C 2.730 178.623 176.094 -0.335 0.000 1.055 507 V CA 2.292 64.392 62.300 -0.333 0.000 1.038 507 V CB -0.864 30.638 31.823 -0.535 0.000 0.651 507 V HN 0.523 nan 8.190 nan 0.000 0.450 508 R N 0.399 120.634 120.500 -0.442 0.000 2.080 508 R HA -0.194 4.145 4.340 -0.001 0.000 0.236 508 R C 2.308 178.532 176.300 -0.128 0.000 1.137 508 R CA 1.904 57.862 56.100 -0.237 0.000 0.943 508 R CB -0.553 29.618 30.300 -0.214 0.000 0.846 508 R HN 0.460 nan 8.270 nan 0.000 0.431 509 A N 0.793 123.526 122.820 -0.145 0.000 1.908 509 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 509 A C 2.217 179.760 177.584 -0.068 0.000 1.181 509 A CA 1.690 53.668 52.037 -0.099 0.000 0.627 509 A CB -0.437 18.497 19.000 -0.110 0.000 0.818 509 A HN 0.352 nan 8.150 nan 0.000 0.445 510 R N -0.536 119.920 120.500 -0.073 0.000 2.075 510 R HA 0.034 4.373 4.340 -0.001 0.000 0.232 510 R C 2.067 178.367 176.300 -0.001 0.000 1.126 510 R CA 1.341 57.419 56.100 -0.036 0.000 0.963 510 R CB -0.502 29.776 30.300 -0.036 0.000 0.858 510 R HN 0.554 nan 8.270 nan 0.000 0.435 511 L N 0.076 121.305 121.223 0.010 0.000 2.017 511 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 511 L C 2.184 179.078 176.870 0.041 0.000 1.073 511 L CA 1.189 56.064 54.840 0.058 0.000 0.745 511 L CB -0.485 41.629 42.059 0.093 0.000 0.894 511 L HN 0.199 nan 8.230 nan 0.000 0.432 512 L N -0.812 120.420 121.223 0.014 0.000 2.079 512 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 512 L C 2.646 179.521 176.870 0.008 0.000 1.081 512 L CA 1.154 55.998 54.840 0.008 0.000 0.752 512 L CB -0.528 41.523 42.059 -0.014 0.000 0.896 512 L HN 0.219 nan 8.230 nan 0.000 0.433 513 S N -0.850 114.852 115.700 0.003 0.000 2.423 513 S HA -0.138 4.331 4.470 -0.001 0.000 0.231 513 S C 1.870 176.479 174.600 0.015 0.000 1.014 513 S CA 0.824 59.026 58.200 0.004 0.000 0.965 513 S CB -0.102 63.096 63.200 -0.004 0.000 0.785 513 S HN 0.464 nan 8.310 nan 0.000 0.495 514 Q N 0.642 120.459 119.800 0.028 0.000 2.297 514 Q HA 0.167 4.507 4.340 -0.001 0.000 0.204 514 Q C 1.462 177.484 176.000 0.037 0.000 0.962 514 Q CA 0.665 56.491 55.803 0.038 0.000 0.879 514 Q CB -0.615 28.158 28.738 0.058 0.000 0.947 514 Q HN 0.530 nan 8.270 nan 0.000 0.462 515 G N 0.222 109.043 108.800 0.035 0.000 2.752 515 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.234 515 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.234 515 G C 0.454 175.378 174.900 0.041 0.000 1.367 515 G CA 0.102 45.221 45.100 0.032 0.000 0.879 515 G HN 0.746 nan 8.290 nan 0.000 0.563 516 G N -0.846 107.975 108.800 0.035 0.000 2.581 516 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.291 516 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.291 516 G C 1.184 176.111 174.900 0.044 0.000 1.277 516 G CA 1.372 46.494 45.100 0.037 0.000 0.959 516 G HN 1.504 nan 8.290 nan 0.000 0.554 517 R N 0.112 120.642 120.500 0.050 0.000 2.127 517 R HA -0.040 4.299 4.340 -0.001 0.000 0.238 517 R C 3.200 179.553 176.300 0.089 0.000 1.134 517 R CA 2.010 58.145 56.100 0.058 0.000 0.975 517 R CB -0.600 29.742 30.300 0.070 0.000 0.865 517 R HN 0.696 nan 8.270 nan 0.000 0.447 518 A N 1.249 124.132 122.820 0.105 0.000 1.902 518 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 518 A C 2.385 180.031 177.584 0.104 0.000 1.181 518 A CA 1.696 53.816 52.037 0.137 0.000 0.623 518 A CB -0.600 18.477 19.000 0.127 0.000 0.818 518 A HN 0.398 nan 8.150 nan 0.000 0.443 519 A N -1.073 121.791 122.820 0.073 0.000 1.933 519 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 519 A C 2.275 179.899 177.584 0.066 0.000 1.175 519 A CA 2.253 54.324 52.037 0.057 0.000 0.628 519 A CB -1.191 17.834 19.000 0.043 0.000 0.814 519 A HN 0.436 nan 8.150 nan 0.000 0.444 520 T N -0.942 113.652 114.554 0.067 0.000 2.821 520 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 520 T C 1.879 176.617 174.700 0.063 0.000 1.046 520 T CA 1.474 63.621 62.100 0.078 0.000 1.139 520 T CB -0.626 68.229 68.868 -0.022 0.000 0.871 520 T HN 0.575 nan 8.240 nan 0.000 0.454 521 C N 1.376 120.694 119.300 0.030 0.000 2.429 521 C HA 0.042 4.502 4.460 -0.001 0.000 0.277 521 C C 3.090 178.055 174.990 -0.043 0.000 1.262 521 C CA 0.541 59.530 59.018 -0.050 0.000 1.733 521 C CB -1.477 26.258 27.740 -0.008 0.000 2.010 521 C HN 0.726 nan 8.230 nan 0.000 0.483 522 G N 0.009 108.849 108.800 0.067 0.000 2.402 522 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 522 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 522 G C 1.641 176.578 174.900 0.061 0.000 1.162 522 G CA 1.017 46.202 45.100 0.141 0.000 0.777 522 G HN 0.629 nan 8.290 nan 0.000 0.539 523 K N -0.850 119.552 120.400 0.004 0.000 2.025 523 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 523 K C 2.191 178.616 176.600 -0.293 0.000 1.049 523 K CA 1.195 57.411 56.287 -0.118 0.000 0.933 523 K CB -0.240 32.204 32.500 -0.094 0.000 0.714 523 K HN 0.396 nan 8.250 nan 0.000 0.438 524 Y N 0.623 120.719 120.300 -0.340 0.000 2.262 524 Y HA 0.044 4.593 4.550 -0.001 0.000 0.295 524 Y C 1.990 177.575 175.900 -0.524 0.000 1.121 524 Y CA 0.587 58.305 58.100 -0.638 0.000 1.144 524 Y CB -0.119 37.610 38.460 -1.219 0.000 1.043 524 Y HN -0.065 nan 8.280 nan 0.000 0.528 525 L N -1.633 119.393 121.223 -0.328 0.000 2.141 525 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 525 L C 0.677 177.191 176.870 -0.594 0.000 1.094 525 L CA 1.370 55.934 54.840 -0.460 0.000 0.763 525 L CB -0.379 41.149 42.059 -0.885 0.000 0.908 525 L HN 0.172 nan 8.230 nan 0.000 0.437 526 F N -1.561 118.340 119.950 -0.082 0.000 2.735 526 F HA 0.184 4.711 4.527 -0.001 0.000 0.304 526 F C 1.692 177.215 175.800 -0.462 0.000 1.119 526 F CA -0.398 57.380 58.000 -0.368 0.000 1.280 526 F CB -0.799 37.971 39.000 -0.383 0.000 0.994 526 F HN 0.024 nan 8.300 nan 0.000 0.520 527 N N 1.047 119.681 118.700 -0.110 0.000 2.289 527 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 527 N C 1.959 177.448 175.510 -0.034 0.000 1.016 527 N CA 1.447 54.443 53.050 -0.090 0.000 0.872 527 N CB -0.079 38.368 38.487 -0.067 0.000 0.973 527 N HN 0.593 nan 8.380 nan 0.000 0.433 528 W N 0.410 121.755 121.300 0.074 0.000 2.392 528 W HA 0.019 4.679 4.660 -0.001 0.000 0.279 528 W C 1.524 178.102 176.519 0.098 0.000 1.225 528 W CA 0.682 58.080 57.345 0.088 0.000 1.233 528 W CB -0.702 28.823 29.460 0.109 0.000 1.122 528 W HN -0.017 nan 8.180 nan 0.000 0.561 529 A N 1.685 124.131 122.820 -0.624 0.000 2.067 529 A HA 0.116 4.435 4.320 -0.001 0.000 0.217 529 A C 1.286 178.740 177.584 -0.215 0.000 1.156 529 A CA 1.119 52.803 52.037 -0.588 0.000 0.683 529 A CB -0.994 17.403 19.000 -1.005 0.000 0.808 529 A HN 0.147 nan 8.150 nan 0.000 0.455 530 V N -1.438 118.376 119.914 -0.167 0.000 2.732 530 V HA 0.293 4.413 4.120 -0.001 0.000 0.297 530 V C 1.059 177.130 176.094 -0.039 0.000 1.060 530 V CA -0.114 62.128 62.300 -0.097 0.000 1.038 530 V CB 1.214 32.977 31.823 -0.100 0.000 1.003 530 V HN 0.580 nan 8.190 nan 0.000 0.481 531 K N 1.827 122.210 120.400 -0.029 0.000 2.155 531 K HA 0.031 4.350 4.320 -0.001 0.000 0.203 531 K C 0.599 177.188 176.600 -0.018 0.000 1.052 531 K CA 1.195 57.476 56.287 -0.010 0.000 0.948 531 K CB -0.270 32.226 32.500 -0.007 0.000 0.728 531 K HN 0.666 nan 8.250 nan 0.000 0.448 532 T N 2.464 117.000 114.554 -0.030 0.000 3.042 532 T HA 0.267 4.617 4.350 -0.001 0.000 0.356 532 T C -0.859 173.816 174.700 -0.043 0.000 1.233 532 T CA -0.783 61.297 62.100 -0.033 0.000 1.038 532 T CB 1.003 69.851 68.868 -0.033 0.000 1.089 532 T HN 0.019 nan 8.240 nan 0.000 0.531 533 K N 2.050 122.426 120.400 -0.039 0.000 2.455 533 K HA 0.309 4.629 4.320 -0.001 0.000 0.269 533 K C 0.203 176.766 176.600 -0.061 0.000 0.972 533 K CA -0.128 56.130 56.287 -0.048 0.000 0.938 533 K CB 0.148 32.630 32.500 -0.031 0.000 0.931 533 K HN 0.262 nan 8.250 nan 0.000 0.507 534 L N 1.574 122.744 121.223 -0.089 0.000 2.635 534 L HA 0.300 4.640 4.340 -0.001 0.000 0.250 534 L C 1.734 178.542 176.870 -0.104 0.000 1.117 534 L CA -0.194 54.584 54.840 -0.103 0.000 0.834 534 L CB 0.237 42.210 42.059 -0.144 0.000 1.544 534 L HN 0.715 nan 8.230 nan 0.000 0.511 535 K N 0.082 120.418 120.400 -0.106 0.000 1.977 535 K HA -0.123 4.197 4.320 -0.001 0.000 0.218 535 K C -0.261 176.280 176.600 -0.099 0.000 1.051 535 K CA 1.000 57.239 56.287 -0.080 0.000 0.953 535 K CB -0.514 31.950 32.500 -0.060 0.000 0.727 535 K HN 0.149 nan 8.250 nan 0.000 0.445 536 L N 2.216 123.310 121.223 -0.215 0.000 3.523 536 L HA -0.152 4.188 4.340 -0.001 0.000 0.668 536 L C -0.252 176.652 176.870 0.056 0.000 1.211 536 L CA 1.289 55.969 54.840 -0.266 0.000 1.096 536 L CB -2.290 39.658 42.059 -0.185 0.000 1.617 536 L HN 0.808 nan 8.230 nan 0.000 0.873 537 T N -1.309 113.336 114.554 0.151 0.000 2.938 537 T HA 0.893 5.242 4.350 -0.001 0.000 0.285 537 T C -2.296 172.557 174.700 0.255 0.000 1.028 537 T CA -2.190 60.014 62.100 0.173 0.000 1.005 537 T CB 1.928 70.858 68.868 0.104 0.000 1.157 537 T HN 0.068 nan 8.240 nan 0.000 0.550 538 P HA 0.254 nan 4.420 nan 0.000 0.270 538 P C -0.765 176.563 177.300 0.046 0.000 1.216 538 P CA -0.075 63.084 63.100 0.098 0.000 0.788 538 P CB 0.246 31.982 31.700 0.059 0.000 0.883 539 I N 1.854 122.402 120.570 -0.037 0.000 2.569 539 I HA 0.290 4.459 4.170 -0.001 0.000 0.296 539 I C -1.125 174.958 176.117 -0.057 0.000 1.028 539 I CA -2.137 59.103 61.300 -0.100 0.000 1.082 539 I CB 2.079 39.925 38.000 -0.257 0.000 1.264 539 I HN 0.361 nan 8.210 nan 0.000 0.429 540 P HA -0.119 nan 4.420 nan 0.000 0.197 540 P C 1.451 178.730 177.300 -0.036 0.000 1.076 540 P CA 1.186 64.269 63.100 -0.029 0.000 0.876 540 P CB -0.058 31.631 31.700 -0.018 0.000 0.705 541 A N 0.843 123.643 122.820 -0.034 0.000 2.016 541 A HA -0.335 3.984 4.320 -0.001 0.000 0.225 541 A C 2.498 180.058 177.584 -0.041 0.000 1.230 541 A CA 3.719 55.736 52.037 -0.032 0.000 0.678 541 A CB -1.842 17.142 19.000 -0.026 0.000 0.826 541 A HN 0.448 nan 8.150 nan 0.000 0.484 542 A N -0.190 122.599 122.820 -0.053 0.000 1.984 542 A HA -0.285 4.034 4.320 -0.001 0.000 0.224 542 A C 2.272 179.817 177.584 -0.066 0.000 1.256 542 A CA 2.943 54.945 52.037 -0.059 0.000 0.679 542 A CB -1.346 17.619 19.000 -0.059 0.000 0.829 542 A HN 1.554 nan 8.150 nan 0.000 0.483 543 S N -0.313 115.353 115.700 -0.057 0.000 2.701 543 S HA 0.030 4.500 4.470 -0.001 0.000 0.220 543 S C 1.453 176.016 174.600 -0.061 0.000 0.954 543 S CA 0.635 58.799 58.200 -0.061 0.000 0.936 543 S CB -0.299 62.873 63.200 -0.045 0.000 0.777 543 S HN 0.889 nan 8.310 nan 0.000 0.518 544 Q N 0.438 120.203 119.800 -0.057 0.000 2.349 544 Q HA 0.323 4.662 4.340 -0.001 0.000 0.209 544 Q C 0.588 176.551 176.000 -0.063 0.000 0.920 544 Q CA -0.155 55.618 55.803 -0.049 0.000 0.901 544 Q CB -0.366 28.353 28.738 -0.032 0.000 1.021 544 Q HN 0.458 nan 8.270 nan 0.000 0.519 545 L N 2.959 124.133 121.223 -0.082 0.000 2.490 545 L HA 0.051 4.390 4.340 -0.001 0.000 0.274 545 L C 0.061 176.834 176.870 -0.161 0.000 1.201 545 L CA -0.118 54.658 54.840 -0.108 0.000 0.869 545 L CB 0.478 42.455 42.059 -0.136 0.000 1.123 545 L HN 0.260 nan 8.230 nan 0.000 0.484 546 D N 4.054 124.368 120.400 -0.143 0.000 2.441 546 D HA 0.109 4.748 4.640 -0.001 0.000 0.221 546 D C 0.243 176.359 176.300 -0.308 0.000 1.156 546 D CA -0.361 53.542 54.000 -0.162 0.000 0.896 546 D CB 1.162 41.915 40.800 -0.078 0.000 1.028 546 D HN 0.255 nan 8.370 nan 0.000 0.509 547 L N 2.921 123.869 121.223 -0.457 0.000 2.653 547 L HA 0.062 4.402 4.340 -0.001 0.000 0.231 547 L C 0.938 177.550 176.870 -0.430 0.000 1.153 547 L CA 0.086 54.422 54.840 -0.841 0.000 0.933 547 L CB -0.496 41.040 42.059 -0.872 0.000 1.175 547 L HN 0.280 nan 8.230 nan 0.000 0.473 548 S N -0.730 114.853 115.700 -0.195 0.000 2.422 548 S HA 0.580 5.049 4.470 -0.001 0.000 0.283 548 S C 1.117 175.733 174.600 0.026 0.000 1.163 548 S CA 0.123 58.292 58.200 -0.053 0.000 1.054 548 S CB 0.921 64.097 63.200 -0.039 0.000 0.967 548 S HN 0.479 nan 8.310 nan 0.000 0.499 549 G N 2.945 111.810 108.800 0.108 0.000 2.336 549 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.194 549 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.194 549 G C 0.491 175.576 174.900 0.310 0.000 0.999 549 G CA -0.059 45.142 45.100 0.169 0.000 0.669 549 G HN 0.604 nan 8.290 nan 0.000 0.482 550 W N 0.691 121.906 121.300 -0.141 0.000 2.381 550 W HA 0.413 5.073 4.660 -0.001 0.000 0.301 550 W C 1.014 177.120 176.519 -0.688 0.000 1.205 550 W CA 1.163 58.174 57.345 -0.556 0.000 1.285 550 W CB -0.379 28.509 29.460 -0.954 0.000 1.133 550 W HN 0.189 nan 8.180 nan 0.000 0.521 551 F N -0.676 119.464 119.950 0.316 0.000 2.471 551 F HA 0.310 4.837 4.527 -0.001 0.000 0.318 551 F C 0.540 176.501 175.800 0.269 0.000 1.308 551 F CA -0.440 57.746 58.000 0.310 0.000 1.162 551 F CB -0.058 39.074 39.000 0.220 0.000 1.383 551 F HN -0.403 nan 8.300 nan 0.000 0.552 552 V N -0.063 120.084 119.914 0.388 0.000 2.996 552 V HA 0.611 4.730 4.120 -0.001 0.000 0.235 552 V C 0.845 177.103 176.094 0.274 0.000 1.205 552 V CA 0.593 63.058 62.300 0.276 0.000 1.225 552 V CB 0.526 32.486 31.823 0.229 0.000 0.995 552 V HN 0.425 nan 8.190 nan 0.000 0.484 553 A N -0.604 122.354 122.820 0.230 0.000 2.593 553 A HA 0.798 5.117 4.320 -0.001 0.000 0.290 553 A C -0.278 177.008 177.584 -0.497 0.000 1.126 553 A CA 0.072 52.099 52.037 -0.017 0.000 0.695 553 A CB 1.120 19.978 19.000 -0.237 0.000 1.290 553 A HN 0.394 nan 8.150 nan 0.000 0.414 554 G N -1.370 106.813 108.800 -1.028 0.000 2.389 554 G HA2 0.541 4.501 3.960 -0.001 0.000 0.317 554 G HA3 0.541 4.501 3.960 -0.001 0.000 0.317 554 G C -0.884 173.330 174.900 -1.143 0.000 1.137 554 G CA -0.075 44.049 45.100 -1.627 0.000 0.870 554 G HN 0.600 nan 8.290 nan 0.000 0.496 555 Y N 0.664 120.747 120.300 -0.363 0.000 2.779 555 Y HA 0.293 4.843 4.550 -0.001 0.000 0.251 555 Y C 1.361 177.179 175.900 -0.137 0.000 1.145 555 Y CA -0.785 57.202 58.100 -0.188 0.000 1.201 555 Y CB 0.473 38.848 38.460 -0.142 0.000 1.281 555 Y HN 0.509 nan 8.280 nan 0.000 0.563 556 S N 0.737 116.406 115.700 -0.052 0.000 2.575 556 S HA 0.307 4.776 4.470 -0.001 0.000 0.295 556 S C 1.477 176.093 174.600 0.027 0.000 1.267 556 S CA 1.514 59.716 58.200 0.002 0.000 1.074 556 S CB 0.036 63.242 63.200 0.011 0.000 0.829 556 S HN 1.047 nan 8.310 nan 0.000 0.497 557 G N 3.597 112.416 108.800 0.031 0.000 2.184 557 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.264 557 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.264 557 G C 0.889 175.821 174.900 0.054 0.000 0.975 557 G CA 0.446 45.571 45.100 0.042 0.000 0.642 557 G HN 1.355 nan 8.290 nan 0.000 0.536 558 G N -0.019 108.819 108.800 0.062 0.000 2.920 558 G HA2 0.349 4.309 3.960 -0.001 0.000 0.208 558 G HA3 0.349 4.309 3.960 -0.001 0.000 0.208 558 G C 0.535 175.466 174.900 0.051 0.000 1.159 558 G CA 1.171 46.326 45.100 0.093 0.000 0.784 558 G HN 1.335 nan 8.290 nan 0.000 0.535 559 D N -0.571 119.827 120.400 -0.004 0.000 2.705 559 D HA -0.166 4.474 4.640 -0.001 0.000 0.240 559 D C -0.162 176.095 176.300 -0.072 0.000 1.137 559 D CA 0.322 54.298 54.000 -0.040 0.000 0.677 559 D CB -1.184 39.607 40.800 -0.014 0.000 1.049 559 D HN 0.099 nan 8.370 nan 0.000 0.427 560 I N 1.426 121.909 120.570 -0.145 0.000 2.404 560 I HA 0.357 4.526 4.170 -0.001 0.000 0.293 560 I C -0.123 175.782 176.117 -0.354 0.000 0.992 560 I CA -0.784 60.335 61.300 -0.302 0.000 1.149 560 I CB 1.243 38.902 38.000 -0.569 0.000 1.315 560 I HN 0.119 nan 8.210 nan 0.000 0.446 561 Y N 5.880 125.910 120.300 -0.451 0.000 2.331 561 Y HA 0.432 4.981 4.550 -0.001 0.000 0.334 561 Y C -0.806 174.875 175.900 -0.364 0.000 0.960 561 Y CA -0.588 57.266 58.100 -0.411 0.000 1.130 561 Y CB 1.077 39.396 38.460 -0.235 0.000 1.164 561 Y HN 0.529 nan 8.280 nan 0.000 0.458 562 H N 4.396 122.817 119.070 -1.081 0.000 2.685 562 H HA 0.560 5.116 4.556 -0.001 0.000 0.307 562 H C -0.639 174.191 175.328 -0.829 0.000 1.017 562 H CA -0.547 54.990 56.048 -0.852 0.000 1.237 562 H CB 1.483 30.739 29.762 -0.844 0.000 1.409 562 H HN 0.633 nan 8.280 nan 0.000 0.488 563 S N 0.000 115.425 115.700 -0.458 0.000 2.498 563 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 563 S CA 0.000 58.049 58.200 -0.252 0.000 1.107 563 S CB 0.000 63.018 63.200 -0.303 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517