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 3c31_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNcN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE NGcP 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.365 176.300 0.109 0.000 0.893 4 R CA 0.000 56.163 56.100 0.105 0.000 0.921 4 R CB 0.000 30.352 30.300 0.087 0.000 0.687 5 T N 2.726 117.321 114.554 0.069 0.000 2.728 5 T HA 0.400 4.751 4.350 0.001 0.000 0.296 5 T C 0.219 174.934 174.700 0.024 0.000 0.940 5 T CA -0.346 61.796 62.100 0.070 0.000 1.013 5 T CB 0.212 69.105 68.868 0.041 0.000 0.912 5 T HN 0.157 nan 8.240 nan 0.000 0.484 6 L N 3.967 125.197 121.223 0.010 0.000 2.350 6 L HA 0.436 4.776 4.340 0.001 0.000 0.275 6 L C 0.080 176.921 176.870 -0.049 0.000 1.099 6 L CA -1.109 53.648 54.840 -0.139 0.000 0.808 6 L CB 0.663 42.464 42.059 -0.430 0.000 1.149 6 L HN 0.378 nan 8.230 nan 0.000 0.442 7 I N 3.466 123.984 120.570 -0.086 0.000 2.342 7 I HA 0.233 4.403 4.170 0.001 0.000 0.291 7 I C 0.083 176.147 176.117 -0.087 0.000 1.010 7 I CA -0.396 60.875 61.300 -0.049 0.000 1.308 7 I CB 1.300 39.273 38.000 -0.045 0.000 1.400 7 I HN 0.155 nan 8.210 nan 0.000 0.488 8 V N 5.566 125.451 119.914 -0.049 0.000 2.378 8 V HA 0.281 4.402 4.120 0.001 0.000 0.288 8 V C 0.459 176.492 176.094 -0.102 0.000 1.016 8 V CA -0.560 61.685 62.300 -0.092 0.000 0.840 8 V CB 1.698 33.481 31.823 -0.067 0.000 0.994 8 V HN 0.841 nan 8.190 nan 0.000 0.431 9 T N 3.817 118.294 114.554 -0.129 0.000 2.889 9 T HA 0.583 4.933 4.350 0.001 0.000 0.291 9 T C -0.120 174.470 174.700 -0.184 0.000 0.995 9 T CA 0.258 62.272 62.100 -0.143 0.000 1.092 9 T CB 1.213 70.001 68.868 -0.133 0.000 0.954 9 T HN 0.909 nan 8.240 nan 0.000 0.506 10 T N 3.292 117.708 114.554 -0.229 0.000 2.671 10 T HA 0.695 5.046 4.350 0.001 0.000 0.300 10 T C -1.818 172.684 174.700 -0.330 0.000 1.238 10 T CA -0.650 61.278 62.100 -0.288 0.000 1.020 10 T CB 1.091 69.761 68.868 -0.331 0.000 1.503 10 T HN 0.672 nan 8.240 nan 0.000 0.497 11 I N 1.332 121.682 120.570 -0.366 0.000 2.827 11 I HA 0.498 4.669 4.170 0.001 0.000 0.298 11 I C -1.202 174.733 176.117 -0.302 0.000 1.235 11 I CA -1.167 59.916 61.300 -0.362 0.000 1.021 11 I CB 1.737 39.416 38.000 -0.535 0.000 1.259 11 I HN 0.583 nan 8.210 nan 0.000 0.427 12 L N 5.504 126.577 121.223 -0.250 0.000 2.477 12 L HA 0.278 4.618 4.340 0.001 0.000 0.272 12 L C -0.600 176.208 176.870 -0.104 0.000 1.157 12 L CA 0.494 55.211 54.840 -0.204 0.000 0.889 12 L CB 0.346 42.284 42.059 -0.201 0.000 1.158 12 L HN 0.526 nan 8.230 nan 0.000 0.473 13 E N 2.744 122.903 120.200 -0.068 0.000 2.415 13 E HA 0.194 4.544 4.350 0.001 0.000 0.302 13 E C -1.239 175.355 176.600 -0.010 0.000 0.907 13 E CA -0.449 55.962 56.400 0.018 0.000 0.798 13 E CB 1.276 31.036 29.700 0.101 0.000 1.315 13 E HN 0.448 nan 8.360 nan 0.000 0.396 14 E N 4.703 124.843 120.200 -0.100 0.000 2.373 14 E HA 0.148 4.498 4.350 0.001 0.000 0.267 14 E C -1.734 174.461 176.600 -0.675 0.000 1.032 14 E CA -1.578 54.635 56.400 -0.312 0.000 0.889 14 E CB 0.849 30.413 29.700 -0.226 0.000 0.984 14 E HN 0.323 nan 8.360 nan 0.000 0.425 15 P HA 0.037 nan 4.420 nan 0.000 0.254 15 P C -0.115 176.726 177.300 -0.765 0.000 1.494 15 P CA 0.273 62.856 63.100 -0.861 0.000 0.961 15 P CB -0.001 31.140 31.700 -0.931 0.000 1.493 16 Y N -0.058 120.012 120.300 -0.383 0.000 2.206 16 Y HA 0.032 4.583 4.550 0.001 0.000 0.292 16 Y C 1.318 177.039 175.900 -0.297 0.000 1.123 16 Y CA 0.885 58.839 58.100 -0.243 0.000 1.142 16 Y CB 0.123 38.499 38.460 -0.139 0.000 1.006 16 Y HN -0.258 nan 8.280 nan 0.000 0.518 17 V N 1.454 121.298 119.914 -0.116 0.000 2.567 17 V HA 0.343 4.464 4.120 0.001 0.000 0.298 17 V C -0.690 175.306 176.094 -0.164 0.000 1.047 17 V CA -0.865 61.325 62.300 -0.184 0.000 0.880 17 V CB 1.573 33.242 31.823 -0.257 0.000 1.009 17 V HN 0.090 nan 8.190 nan 0.000 0.429 18 M N 3.516 123.056 119.600 -0.100 0.000 2.550 18 M HA 0.595 5.076 4.480 0.001 0.000 0.292 18 M C -1.454 174.902 176.300 0.093 0.000 1.221 18 M CA -0.790 54.487 55.300 -0.037 0.000 0.873 18 M CB 2.766 35.365 32.600 -0.003 0.000 1.727 18 M HN 0.447 nan 8.290 nan 0.000 0.459 19 Y N 1.811 122.194 120.300 0.138 0.000 2.526 19 Y HA 0.202 4.753 4.550 0.000 0.000 0.330 19 Y C 0.797 176.727 175.900 0.049 0.000 1.156 19 Y CA 0.142 58.288 58.100 0.077 0.000 1.419 19 Y CB 0.215 38.691 38.460 0.028 0.000 1.250 19 Y HN 0.465 nan 8.280 nan 0.000 0.540 20 R N 2.640 123.269 120.500 0.215 0.000 2.784 20 R HA 0.133 4.474 4.340 0.001 0.000 0.266 20 R C -0.212 176.136 176.300 0.080 0.000 1.044 20 R CA -0.497 55.681 56.100 0.131 0.000 1.151 20 R CB 0.421 30.773 30.300 0.086 0.000 1.037 20 R HN 0.390 nan 8.270 nan 0.000 0.478 21 K N 1.105 121.545 120.400 0.066 0.000 2.185 21 K HA 0.325 4.646 4.320 0.001 0.000 0.269 21 K C -0.501 176.104 176.600 0.009 0.000 0.987 21 K CA -0.210 56.096 56.287 0.032 0.000 0.865 21 K CB 1.904 34.429 32.500 0.043 0.000 1.090 21 K HN 0.515 nan 8.250 nan 0.000 0.450 22 S N 1.014 116.703 115.700 -0.018 0.000 2.565 22 S HA 0.211 4.682 4.470 0.001 0.000 0.269 22 S C -0.441 174.138 174.600 -0.034 0.000 1.153 22 S CA -0.577 57.609 58.200 -0.024 0.000 0.835 22 S CB 1.055 64.235 63.200 -0.034 0.000 1.122 22 S HN 0.479 nan 8.310 nan 0.000 0.462 23 D N 1.515 121.900 120.400 -0.024 0.000 2.317 23 D HA 0.120 4.761 4.640 0.001 0.000 0.211 23 D C 0.517 176.797 176.300 -0.033 0.000 0.966 23 D CA 1.004 54.989 54.000 -0.024 0.000 0.876 23 D CB 0.174 40.966 40.800 -0.013 0.000 0.927 23 D HN 0.620 nan 8.370 nan 0.000 0.519 24 K N -0.089 120.287 120.400 -0.040 0.000 2.433 24 K HA 0.600 4.921 4.320 0.001 0.000 0.252 24 K C -3.014 173.530 176.600 -0.094 0.000 1.015 24 K CA -1.871 54.390 56.287 -0.043 0.000 0.860 24 K CB 0.909 33.406 32.500 -0.006 0.000 1.359 24 K HN -0.372 nan 8.250 nan 0.000 0.452 25 P HA 0.070 nan 4.420 nan 0.000 0.264 25 P C -0.802 176.256 177.300 -0.403 0.000 1.193 25 P CA 0.086 63.010 63.100 -0.295 0.000 0.763 25 P CB 0.345 31.878 31.700 -0.279 0.000 0.810 26 L N 3.476 124.386 121.223 -0.522 0.000 2.352 26 L HA 0.523 4.863 4.340 0.001 0.000 0.269 26 L C -0.302 176.130 176.870 -0.730 0.000 1.034 26 L CA -0.792 53.787 54.840 -0.434 0.000 0.806 26 L CB 0.783 42.677 42.059 -0.275 0.000 1.244 26 L HN 0.362 nan 8.230 nan 0.000 0.447 27 Y N -0.612 119.626 120.300 -0.104 0.000 2.553 27 Y HA 0.620 5.170 4.550 0.000 0.000 0.347 27 Y C 0.752 176.605 175.900 -0.079 0.000 1.019 27 Y CA -0.074 57.976 58.100 -0.084 0.000 1.032 27 Y CB 1.829 40.259 38.460 -0.051 0.000 1.284 27 Y HN 0.795 nan 8.280 nan 0.000 0.466 28 G N 1.804 110.672 108.800 0.113 0.000 2.564 28 G HA2 -0.377 3.583 3.960 0.001 0.000 0.273 28 G HA3 -0.377 3.583 3.960 0.001 0.000 0.273 28 G C 0.644 175.580 174.900 0.059 0.000 1.242 28 G CA 0.552 45.707 45.100 0.092 0.000 0.951 28 G HN 0.694 nan 8.290 nan 0.000 0.564 29 N N 1.053 119.820 118.700 0.112 0.000 2.364 29 N HA -0.028 4.713 4.740 0.001 0.000 0.183 29 N C 1.515 177.090 175.510 0.108 0.000 1.022 29 N CA 1.494 54.666 53.050 0.204 0.000 0.883 29 N CB -0.339 38.251 38.487 0.171 0.000 0.965 29 N HN 0.511 nan 8.380 nan 0.000 0.438 30 D N 0.345 120.755 120.400 0.017 0.000 2.378 30 D HA -0.025 4.615 4.640 0.001 0.000 0.222 30 D C 1.599 177.830 176.300 -0.115 0.000 0.980 30 D CA 0.324 54.319 54.000 -0.008 0.000 0.907 30 D CB -0.019 40.788 40.800 0.011 0.000 0.899 30 D HN 0.284 nan 8.370 nan 0.000 0.527 31 R N -0.608 119.691 120.500 -0.336 0.000 2.189 31 R HA 0.002 4.342 4.340 0.001 0.000 0.223 31 R C 0.050 176.084 176.300 -0.444 0.000 1.092 31 R CA 0.563 56.336 56.100 -0.545 0.000 0.989 31 R CB 0.078 29.824 30.300 -0.924 0.000 0.876 31 R HN 0.114 nan 8.270 nan 0.000 0.457 32 F N 0.240 120.262 119.950 0.120 0.000 2.538 32 F HA 0.345 4.873 4.527 0.000 0.000 0.325 32 F C 0.174 176.002 175.800 0.046 0.000 1.066 32 F CA -1.374 56.662 58.000 0.060 0.000 0.946 32 F CB 1.446 40.444 39.000 -0.004 0.000 1.199 32 F HN -0.070 nan 8.300 nan 0.000 0.473 33 E N 0.073 120.393 120.200 0.199 0.000 2.449 33 E HA 0.856 5.206 4.350 0.001 0.000 0.278 33 E C -0.629 175.841 176.600 -0.217 0.000 0.992 33 E CA -1.336 55.116 56.400 0.086 0.000 0.807 33 E CB 2.488 32.321 29.700 0.223 0.000 1.350 33 E HN 0.959 nan 8.360 nan 0.000 0.462 34 G N -0.289 108.137 108.800 -0.624 0.000 2.346 34 G HA2 -0.157 3.803 3.960 0.001 0.000 0.294 34 G HA3 -0.157 3.803 3.960 0.001 0.000 0.294 34 G C -0.532 173.567 174.900 -1.334 0.000 1.294 34 G CA -0.303 43.856 45.100 -1.568 0.000 0.962 34 G HN 0.660 nan 8.290 nan 0.000 0.508 35 Y N -0.110 119.308 120.300 -1.470 0.000 2.165 35 Y HA -0.133 4.418 4.550 0.001 0.000 0.286 35 Y C 3.003 178.737 175.900 -0.277 0.000 1.155 35 Y CA 3.164 60.849 58.100 -0.691 0.000 1.164 35 Y CB -0.299 38.007 38.460 -0.257 0.000 0.978 35 Y HN 0.542 nan 8.280 nan 0.000 0.513 36 C N -0.220 119.063 119.300 -0.028 0.000 2.450 36 C HA -0.095 4.366 4.460 0.001 0.000 0.279 36 C C 2.630 177.499 174.990 -0.200 0.000 1.335 36 C CA 0.349 59.319 59.018 -0.080 0.000 1.749 36 C CB -1.260 26.473 27.740 -0.012 0.000 1.963 36 C HN 0.577 nan 8.230 nan 0.000 0.501 37 L N 0.893 122.007 121.223 -0.183 0.000 2.093 37 L HA -0.085 4.256 4.340 0.001 0.000 0.208 37 L C 2.139 178.953 176.870 -0.092 0.000 1.085 37 L CA 1.988 56.767 54.840 -0.101 0.000 0.755 37 L CB -1.522 40.536 42.059 -0.002 0.000 0.904 37 L HN 0.326 nan 8.230 nan 0.000 0.435 38 D N -0.162 120.173 120.400 -0.109 0.000 2.117 38 D HA -0.184 4.457 4.640 0.001 0.000 0.197 38 D C 2.174 178.363 176.300 -0.185 0.000 0.987 38 D CA 0.799 54.758 54.000 -0.068 0.000 0.829 38 D CB -0.142 40.689 40.800 0.052 0.000 0.961 38 D HN 0.117 nan 8.370 nan 0.000 0.460 39 L N 0.387 121.406 121.223 -0.340 0.000 2.012 39 L HA -0.130 4.210 4.340 0.001 0.000 0.210 39 L C 2.012 178.727 176.870 -0.259 0.000 1.073 39 L CA 1.356 55.984 54.840 -0.354 0.000 0.748 39 L CB -0.668 41.088 42.059 -0.505 0.000 0.891 39 L HN 0.006 nan 8.230 nan 0.000 0.431 40 L N 0.021 121.071 121.223 -0.287 0.000 2.079 40 L HA -0.236 4.104 4.340 0.001 0.000 0.210 40 L C 2.589 179.242 176.870 -0.361 0.000 1.081 40 L CA 1.921 56.528 54.840 -0.389 0.000 0.752 40 L CB -1.067 40.638 42.059 -0.590 0.000 0.896 40 L HN 0.443 nan 8.230 nan 0.000 0.433 41 K N -0.847 119.448 120.400 -0.176 0.000 2.026 41 K HA -0.183 4.137 4.320 0.001 0.000 0.208 41 K C 1.845 178.392 176.600 -0.088 0.000 1.048 41 K CA 1.432 57.697 56.287 -0.037 0.000 0.929 41 K CB 0.048 32.568 32.500 0.034 0.000 0.713 41 K HN 0.306 nan 8.250 nan 0.000 0.439 42 E N 0.907 121.047 120.200 -0.099 0.000 2.106 42 E HA -0.152 4.198 4.350 0.001 0.000 0.192 42 E C 2.190 178.735 176.600 -0.092 0.000 0.984 42 E CA 0.809 57.161 56.400 -0.080 0.000 0.806 42 E CB -0.167 29.492 29.700 -0.069 0.000 0.750 42 E HN 0.374 nan 8.360 nan 0.000 0.458 43 L N 0.763 121.920 121.223 -0.111 0.000 2.046 43 L HA -0.169 4.171 4.340 0.001 0.000 0.208 43 L C 2.726 179.457 176.870 -0.232 0.000 1.077 43 L CA 1.308 56.114 54.840 -0.056 0.000 0.747 43 L CB -0.550 41.550 42.059 0.068 0.000 0.896 43 L HN 0.109 nan 8.230 nan 0.000 0.432 44 S N 0.310 115.687 115.700 -0.539 0.000 2.368 44 S HA -0.233 4.237 4.470 0.001 0.000 0.225 44 S C 1.844 176.216 174.600 -0.379 0.000 1.030 44 S CA 1.871 59.536 58.200 -0.890 0.000 0.999 44 S CB -0.332 62.546 63.200 -0.537 0.000 0.844 44 S HN 0.475 nan 8.310 nan 0.000 0.459 45 N N 1.232 119.815 118.700 -0.194 0.000 2.036 45 N HA -0.059 4.681 4.740 0.001 0.000 0.195 45 N C 1.616 177.087 175.510 -0.066 0.000 1.037 45 N CA 2.290 55.283 53.050 -0.095 0.000 0.855 45 N CB -0.531 37.923 38.487 -0.055 0.000 1.033 45 N HN 0.560 nan 8.380 nan 0.000 0.423 46 I N -0.392 120.147 120.570 -0.051 0.000 2.286 46 I HA -0.169 4.001 4.170 0.001 0.000 0.245 46 I C 1.650 177.784 176.117 0.029 0.000 1.104 46 I CA 0.825 62.125 61.300 -0.000 0.000 1.397 46 I CB -0.066 37.947 38.000 0.022 0.000 1.072 46 I HN 0.163 nan 8.210 nan 0.000 0.417 47 L N -0.051 121.198 121.223 0.043 0.000 2.513 47 L HA 0.278 4.618 4.340 0.001 0.000 0.222 47 L C 1.166 178.132 176.870 0.159 0.000 1.096 47 L CA 0.335 55.273 54.840 0.164 0.000 0.857 47 L CB -0.170 42.122 42.059 0.389 0.000 1.026 47 L HN 0.407 nan 8.230 nan 0.000 0.469 48 G N 1.566 110.372 108.800 0.010 0.000 2.326 48 G HA2 -0.292 3.669 3.960 0.001 0.000 0.286 48 G HA3 -0.292 3.669 3.960 0.001 0.000 0.286 48 G C -0.217 174.765 174.900 0.137 0.000 1.096 48 G CA 0.245 45.361 45.100 0.026 0.000 1.003 48 G HN 0.327 nan 8.290 nan 0.000 0.503 49 F N -1.593 118.423 119.950 0.109 0.000 2.561 49 F HA 0.879 5.407 4.527 0.001 0.000 0.321 49 F C -0.037 175.838 175.800 0.125 0.000 1.065 49 F CA -2.283 55.782 58.000 0.107 0.000 0.934 49 F CB 1.216 40.269 39.000 0.089 0.000 1.215 49 F HN 0.068 nan 8.300 nan 0.000 0.471 50 L N 2.305 123.716 121.223 0.312 0.000 2.399 50 L HA 0.550 4.891 4.340 0.001 0.000 0.265 50 L C -0.962 176.130 176.870 0.369 0.000 1.089 50 L CA -1.159 53.778 54.840 0.163 0.000 0.802 50 L CB 1.419 43.499 42.059 0.035 0.000 1.180 50 L HN 0.872 nan 8.230 nan 0.000 0.454 51 Y N -1.717 118.684 120.300 0.167 0.000 2.544 51 Y HA 0.588 5.138 4.550 0.001 0.000 0.342 51 Y C -1.601 174.347 175.900 0.079 0.000 1.062 51 Y CA -1.449 56.738 58.100 0.145 0.000 1.023 51 Y CB 1.289 39.888 38.460 0.232 0.000 1.308 51 Y HN 0.295 nan 8.280 nan 0.000 0.457 52 D N 2.112 122.625 120.400 0.189 0.000 2.481 52 D HA 0.430 5.070 4.640 0.001 0.000 0.246 52 D C -0.984 175.415 176.300 0.164 0.000 1.109 52 D CA -0.372 53.706 54.000 0.130 0.000 0.845 52 D CB 2.588 43.431 40.800 0.073 0.000 1.160 52 D HN 0.501 nan 8.370 nan 0.000 0.534 53 V N 3.771 123.811 119.914 0.209 0.000 2.461 53 V HA 0.280 4.400 4.120 0.001 0.000 0.275 53 V C 0.346 176.502 176.094 0.103 0.000 1.047 53 V CA -0.208 62.167 62.300 0.125 0.000 0.955 53 V CB 0.908 32.812 31.823 0.135 0.000 0.988 53 V HN 0.248 nan 8.190 nan 0.000 0.471 54 K N 5.426 125.822 120.400 -0.007 0.000 2.507 54 K HA 0.504 4.824 4.320 0.001 0.000 0.252 54 K C -0.886 175.663 176.600 -0.085 0.000 0.943 54 K CA -0.647 55.645 56.287 0.009 0.000 0.808 54 K CB 2.492 34.998 32.500 0.010 0.000 1.142 54 K HN 0.491 nan 8.250 nan 0.000 0.426 55 L N 2.034 123.215 121.223 -0.069 0.000 2.490 55 L HA 0.079 4.419 4.340 0.001 0.000 0.274 55 L C 0.872 177.690 176.870 -0.087 0.000 1.201 55 L CA -0.354 54.413 54.840 -0.123 0.000 0.869 55 L CB 0.504 42.529 42.059 -0.057 0.000 1.123 55 L HN 0.271 nan 8.230 nan 0.000 0.484 56 V N 6.670 126.509 119.914 -0.126 0.000 2.529 56 V HA 0.036 4.156 4.120 0.001 0.000 0.292 56 V C -1.191 174.868 176.094 -0.059 0.000 1.028 56 V CA -0.895 61.346 62.300 -0.099 0.000 1.074 56 V CB 1.223 32.963 31.823 -0.139 0.000 0.958 56 V HN 0.656 nan 8.190 nan 0.000 0.481 57 P HA -0.118 nan 4.420 nan 0.000 0.218 57 P C 0.871 178.167 177.300 -0.006 0.000 1.148 57 P CA 1.449 64.544 63.100 -0.009 0.000 0.822 57 P CB 0.079 31.780 31.700 0.001 0.000 0.784 58 D N -1.835 118.559 120.400 -0.010 0.000 2.340 58 D HA 0.078 4.719 4.640 0.001 0.000 0.220 58 D C 1.263 177.559 176.300 -0.006 0.000 1.039 58 D CA 0.531 54.532 54.000 0.001 0.000 0.866 58 D CB -1.135 39.673 40.800 0.013 0.000 0.913 58 D HN 0.156 nan 8.370 nan 0.000 0.523 59 G N 0.380 109.159 108.800 -0.035 0.000 2.249 59 G HA2 -0.318 3.642 3.960 0.001 0.000 0.273 59 G HA3 -0.318 3.642 3.960 0.001 0.000 0.273 59 G C -0.053 174.817 174.900 -0.049 0.000 1.036 59 G CA 0.503 45.571 45.100 -0.054 0.000 0.824 59 G HN 0.506 nan 8.290 nan 0.000 0.504 60 K N -1.824 118.545 120.400 -0.052 0.000 2.340 60 K HA 0.594 4.914 4.320 0.001 0.000 0.244 60 K C 0.486 177.054 176.600 -0.053 0.000 0.973 60 K CA -1.129 55.166 56.287 0.013 0.000 0.828 60 K CB 1.297 33.841 32.500 0.072 0.000 1.226 60 K HN -0.025 nan 8.250 nan 0.000 0.437 61 Y N 0.489 120.806 120.300 0.029 0.000 2.176 61 Y HA 0.092 4.642 4.550 0.001 0.000 0.291 61 Y C 1.124 177.072 175.900 0.080 0.000 1.122 61 Y CA 1.119 59.238 58.100 0.031 0.000 1.128 61 Y CB 0.529 39.009 38.460 0.033 0.000 1.005 61 Y HN 0.809 nan 8.280 nan 0.000 0.509 62 G N -0.629 108.355 108.800 0.307 0.000 2.151 62 G HA2 0.482 4.443 3.960 0.001 0.000 0.183 62 G HA3 0.482 4.443 3.960 0.001 0.000 0.183 62 G C -1.496 173.682 174.900 0.464 0.000 1.472 62 G CA -0.464 44.857 45.100 0.370 0.000 1.060 62 G HN 0.436 nan 8.290 nan 0.000 0.641 63 A N 2.185 125.187 122.820 0.304 0.000 2.569 63 A HA 0.945 5.266 4.320 0.001 0.000 0.290 63 A C -0.382 176.975 177.584 -0.378 0.000 1.136 63 A CA -0.762 51.279 52.037 0.006 0.000 0.710 63 A CB 1.496 20.506 19.000 0.018 0.000 1.303 63 A HN 0.697 nan 8.150 nan 0.000 0.413 64 Q N 0.985 120.377 119.800 -0.680 0.000 2.241 64 Q HA 0.320 4.660 4.340 0.001 0.000 0.254 64 Q C -0.260 175.547 176.000 -0.321 0.000 0.917 64 Q CA -0.915 54.466 55.803 -0.704 0.000 0.919 64 Q CB 1.452 29.680 28.738 -0.849 0.000 1.237 64 Q HN 0.820 nan 8.270 nan 0.000 0.434 65 N N 1.259 119.817 118.700 -0.235 0.000 2.366 65 N HA -0.070 4.671 4.740 0.001 0.000 0.277 65 N C 0.445 175.891 175.510 -0.108 0.000 1.275 65 N CA -0.177 52.800 53.050 -0.123 0.000 0.964 65 N CB 0.292 38.735 38.487 -0.074 0.000 1.167 65 N HN 0.600 nan 8.380 nan 0.000 0.568 66 D N -1.008 119.356 120.400 -0.060 0.000 2.309 66 D HA -0.180 4.460 4.640 0.001 0.000 0.212 66 D C 0.435 176.709 176.300 -0.044 0.000 0.968 66 D CA 1.345 55.319 54.000 -0.043 0.000 0.882 66 D CB -0.146 40.642 40.800 -0.020 0.000 0.918 66 D HN 0.629 nan 8.370 nan 0.000 0.503 67 K N -0.717 119.653 120.400 -0.051 0.000 2.374 67 K HA 0.272 4.592 4.320 0.001 0.000 0.196 67 K C 1.126 177.692 176.600 -0.058 0.000 1.023 67 K CA 0.446 56.709 56.287 -0.041 0.000 1.103 67 K CB 0.861 33.346 32.500 -0.025 0.000 0.848 67 K HN 0.275 nan 8.250 nan 0.000 0.528 68 G N 1.672 110.406 108.800 -0.111 0.000 2.175 68 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 68 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 68 G C -0.183 174.593 174.900 -0.208 0.000 0.982 68 G CA -0.192 44.813 45.100 -0.158 0.000 0.641 68 G HN 0.215 nan 8.290 nan 0.000 0.527 69 E N -0.473 119.635 120.200 -0.153 0.000 2.331 69 E HA 0.428 4.779 4.350 0.001 0.000 0.272 69 E C -0.084 176.413 176.600 -0.172 0.000 1.036 69 E CA -0.447 55.907 56.400 -0.077 0.000 0.864 69 E CB 0.648 30.348 29.700 -0.001 0.000 1.035 69 E HN 0.354 nan 8.360 nan 0.000 0.408 70 W N 2.384 123.690 121.300 0.009 0.000 2.375 70 W HA 0.155 4.815 4.660 0.001 0.000 0.336 70 W C 0.967 177.491 176.519 0.008 0.000 1.160 70 W CA -0.248 57.102 57.345 0.009 0.000 1.266 70 W CB 0.672 30.133 29.460 0.001 0.000 1.195 70 W HN 0.477 nan 8.180 nan 0.000 0.599 71 N N 0.462 119.336 118.700 0.290 0.000 3.091 71 N HA 0.763 5.503 4.740 0.001 0.000 0.329 71 N C 0.371 175.981 175.510 0.166 0.000 1.430 71 N CA -0.003 53.149 53.050 0.171 0.000 0.755 71 N CB 0.199 38.747 38.487 0.101 0.000 1.626 71 N HN 0.745 nan 8.380 nan 0.000 0.614 72 G N -0.450 108.403 108.800 0.088 0.000 2.645 72 G HA2 -0.301 3.659 3.960 0.001 0.000 0.246 72 G HA3 -0.301 3.659 3.960 0.001 0.000 0.246 72 G C 0.708 175.608 174.900 0.001 0.000 1.322 72 G CA 0.528 45.654 45.100 0.042 0.000 0.898 72 G HN 0.672 nan 8.290 nan 0.000 0.573 73 M N -0.611 118.960 119.600 -0.049 0.000 2.149 73 M HA -0.119 4.361 4.480 0.001 0.000 0.261 73 M C 2.805 179.049 176.300 -0.093 0.000 1.064 73 M CA 2.067 57.311 55.300 -0.093 0.000 1.102 73 M CB -0.557 31.962 32.600 -0.135 0.000 1.369 73 M HN 0.394 nan 8.290 nan 0.000 0.408 74 V N 0.487 120.364 119.914 -0.062 0.000 2.287 74 V HA -0.283 3.837 4.120 0.001 0.000 0.248 74 V C 2.358 178.359 176.094 -0.155 0.000 1.053 74 V CA 1.980 64.176 62.300 -0.173 0.000 1.027 74 V CB -0.710 30.995 31.823 -0.197 0.000 0.646 74 V HN 0.390 nan 8.190 nan 0.000 0.447 75 K N 0.248 120.640 120.400 -0.013 0.000 2.148 75 K HA -0.153 4.168 4.320 0.001 0.000 0.204 75 K C 2.019 178.605 176.600 -0.025 0.000 1.050 75 K CA 1.272 57.570 56.287 0.019 0.000 0.942 75 K CB -0.320 32.246 32.500 0.110 0.000 0.724 75 K HN 0.400 nan 8.250 nan 0.000 0.446 76 E N 0.515 120.688 120.200 -0.045 0.000 2.085 76 E HA -0.173 4.177 4.350 0.001 0.000 0.194 76 E C 2.034 178.580 176.600 -0.089 0.000 0.994 76 E CA 1.199 57.565 56.400 -0.057 0.000 0.801 76 E CB -0.236 29.420 29.700 -0.073 0.000 0.743 76 E HN 0.363 nan 8.360 nan 0.000 0.453 77 L N 0.218 121.354 121.223 -0.144 0.000 2.072 77 L HA -0.087 4.253 4.340 0.001 0.000 0.205 77 L C 2.586 179.353 176.870 -0.172 0.000 1.079 77 L CA 0.655 55.371 54.840 -0.206 0.000 0.752 77 L CB -0.388 41.512 42.059 -0.265 0.000 0.906 77 L HN 0.061 nan 8.230 nan 0.000 0.436 78 I N 0.218 120.706 120.570 -0.137 0.000 2.194 78 I HA -0.317 3.854 4.170 0.001 0.000 0.246 78 I C 1.476 177.644 176.117 0.086 0.000 1.093 78 I CA 1.338 62.601 61.300 -0.062 0.000 1.355 78 I CB -0.300 37.639 38.000 -0.101 0.000 1.046 78 I HN 0.271 nan 8.210 nan 0.000 0.413 79 D N -0.630 119.805 120.400 0.059 0.000 2.349 79 D HA -0.018 4.622 4.640 0.001 0.000 0.224 79 D C 0.334 176.736 176.300 0.170 0.000 1.029 79 D CA 0.368 54.422 54.000 0.090 0.000 0.879 79 D CB -0.227 40.598 40.800 0.043 0.000 0.906 79 D HN 0.359 nan 8.370 nan 0.000 0.528 80 H N -0.805 118.231 119.070 -0.056 0.000 2.791 80 H HA -0.176 4.380 4.556 0.001 0.000 0.302 80 H C 1.060 176.361 175.328 -0.044 0.000 1.198 80 H CA 0.344 56.361 56.048 -0.051 0.000 1.145 80 H CB -0.846 28.893 29.762 -0.039 0.000 1.385 80 H HN 0.267 nan 8.280 nan 0.000 0.409 81 R N -0.105 120.409 120.500 0.025 0.000 2.280 81 R HA 0.374 4.714 4.340 0.001 0.000 0.195 81 R C 0.835 177.112 176.300 -0.038 0.000 0.935 81 R CA 0.809 56.908 56.100 -0.001 0.000 1.033 81 R CB 0.840 31.137 30.300 -0.004 0.000 0.964 81 R HN 0.241 nan 8.270 nan 0.000 0.489 82 A N -0.046 122.726 122.820 -0.081 0.000 2.498 82 A HA 0.315 4.635 4.320 0.001 0.000 0.298 82 A C -0.574 176.910 177.584 -0.168 0.000 1.075 82 A CA -0.817 51.152 52.037 -0.113 0.000 0.714 82 A CB 1.610 20.537 19.000 -0.121 0.000 1.299 82 A HN -0.066 nan 8.150 nan 0.000 0.407 83 D N 0.044 120.332 120.400 -0.187 0.000 2.216 83 D HA 0.147 4.787 4.640 0.001 0.000 0.208 83 D C 0.166 176.307 176.300 -0.266 0.000 0.960 83 D CA 1.347 55.200 54.000 -0.245 0.000 0.861 83 D CB 0.232 40.842 40.800 -0.317 0.000 0.985 83 D HN 0.447 nan 8.370 nan 0.000 0.493 84 L N -0.024 121.049 121.223 -0.250 0.000 2.409 84 L HA 0.619 4.960 4.340 0.001 0.000 0.262 84 L C -0.878 175.884 176.870 -0.179 0.000 0.992 84 L CA -1.110 53.596 54.840 -0.224 0.000 0.817 84 L CB 2.451 44.356 42.059 -0.257 0.000 1.350 84 L HN -0.248 nan 8.230 nan 0.000 0.411 85 A N 2.147 124.876 122.820 -0.151 0.000 2.287 85 A HA 0.774 5.094 4.320 0.001 0.000 0.317 85 A C -0.857 176.685 177.584 -0.070 0.000 1.220 85 A CA -0.477 51.484 52.037 -0.126 0.000 0.835 85 A CB 1.302 20.224 19.000 -0.131 0.000 1.180 85 A HN 0.378 nan 8.150 nan 0.000 0.500 86 V N 1.982 121.839 119.914 -0.096 0.000 2.349 86 V HA 0.798 4.918 4.120 0.001 0.000 0.284 86 V C 0.229 176.273 176.094 -0.083 0.000 1.014 86 V CA 0.474 62.730 62.300 -0.074 0.000 0.826 86 V CB 0.507 32.239 31.823 -0.151 0.000 1.009 86 V HN 1.578 nan 8.190 nan 0.000 0.431 87 A N 6.388 129.209 122.820 0.003 0.000 2.515 87 A HA 0.806 5.126 4.320 0.001 0.000 0.292 87 A C -3.082 174.420 177.584 -0.137 0.000 1.065 87 A CA -0.883 51.102 52.037 -0.087 0.000 0.641 87 A CB 1.473 20.390 19.000 -0.139 0.000 1.306 87 A HN 0.437 nan 8.150 nan 0.000 0.441 88 P HA 0.289 nan 4.420 nan 0.000 0.226 88 P C -0.736 176.074 177.300 -0.817 0.000 1.783 88 P CA 0.162 62.431 63.100 -1.384 0.000 0.980 88 P CB -0.387 30.171 31.700 -1.904 0.000 1.967 89 L N 2.301 123.392 121.223 -0.220 0.000 2.268 89 L HA 0.284 4.624 4.340 0.001 0.000 0.289 89 L C 0.068 177.055 176.870 0.194 0.000 1.064 89 L CA 0.118 55.042 54.840 0.140 0.000 0.824 89 L CB 0.291 42.524 42.059 0.290 0.000 1.202 89 L HN -0.030 nan 8.230 nan 0.000 0.433 90 T N 6.253 120.904 114.554 0.162 0.000 2.902 90 T HA 0.237 4.588 4.350 0.001 0.000 0.301 90 T C 0.605 175.225 174.700 -0.133 0.000 1.012 90 T CA 0.161 62.317 62.100 0.093 0.000 1.151 90 T CB -0.031 68.874 68.868 0.061 0.000 0.946 90 T HN 0.406 nan 8.240 nan 0.000 0.542 91 I N 4.649 124.946 120.570 -0.455 0.000 2.406 91 I HA 0.177 4.348 4.170 0.001 0.000 0.293 91 I C 1.133 177.050 176.117 -0.333 0.000 1.101 91 I CA -0.149 60.638 61.300 -0.855 0.000 1.334 91 I CB -0.155 37.330 38.000 -0.858 0.000 1.421 91 I HN 0.704 nan 8.210 nan 0.000 0.513 92 T N 1.657 116.136 114.554 -0.126 0.000 2.916 92 T HA 0.250 4.601 4.350 0.001 0.000 0.292 92 T C 0.709 175.492 174.700 0.139 0.000 1.055 92 T CA -0.684 61.446 62.100 0.051 0.000 1.009 92 T CB 1.476 70.419 68.868 0.125 0.000 1.118 92 T HN 0.487 nan 8.240 nan 0.000 0.497 93 Y N 2.653 122.980 120.300 0.044 0.000 2.069 93 Y HA -0.220 4.331 4.550 0.001 0.000 0.278 93 Y C 2.313 178.284 175.900 0.118 0.000 1.175 93 Y CA 2.807 60.945 58.100 0.064 0.000 1.134 93 Y CB -0.807 37.679 38.460 0.042 0.000 0.965 93 Y HN 0.521 nan 8.280 nan 0.000 0.498 94 V N -0.824 119.194 119.914 0.174 0.000 2.427 94 V HA -0.208 3.913 4.120 0.001 0.000 0.248 94 V C 2.235 178.438 176.094 0.182 0.000 1.051 94 V CA 2.082 64.475 62.300 0.154 0.000 1.048 94 V CB -0.850 31.186 31.823 0.355 0.000 0.666 94 V HN 0.362 nan 8.190 nan 0.000 0.456 95 R N 0.331 120.949 120.500 0.196 0.000 2.090 95 R HA -0.068 4.272 4.340 0.001 0.000 0.228 95 R C 2.384 178.680 176.300 -0.006 0.000 1.110 95 R CA 1.478 57.589 56.100 0.018 0.000 0.973 95 R CB -0.326 30.122 30.300 0.247 0.000 0.869 95 R HN 0.589 nan 8.270 nan 0.000 0.440 96 E N 1.313 121.599 120.200 0.143 0.000 2.268 96 E HA -0.130 4.221 4.350 0.001 0.000 0.195 96 E C 1.170 177.739 176.600 -0.051 0.000 0.995 96 E CA 1.250 57.731 56.400 0.136 0.000 0.836 96 E CB 0.136 29.924 29.700 0.146 0.000 0.763 96 E HN 0.147 nan 8.360 nan 0.000 0.491 97 K N -0.644 119.670 120.400 -0.143 0.000 2.288 97 K HA -0.046 4.275 4.320 0.001 0.000 0.201 97 K C 1.668 178.179 176.600 -0.147 0.000 1.048 97 K CA 1.216 57.408 56.287 -0.158 0.000 0.956 97 K CB 0.309 32.685 32.500 -0.208 0.000 0.746 97 K HN 0.215 nan 8.250 nan 0.000 0.461 98 V N -1.852 117.922 119.914 -0.233 0.000 3.612 98 V HA 0.282 4.402 4.120 0.001 0.000 0.268 98 V C 0.558 176.451 176.094 -0.336 0.000 1.365 98 V CA -0.410 61.703 62.300 -0.312 0.000 1.044 98 V CB -0.427 31.066 31.823 -0.551 0.000 0.820 98 V HN 0.156 nan 8.190 nan 0.000 0.444 99 I N -2.958 117.403 120.570 -0.348 0.000 3.174 99 I HA 0.755 4.925 4.170 0.001 0.000 0.313 99 I C -1.628 174.319 176.117 -0.282 0.000 1.155 99 I CA -0.805 60.278 61.300 -0.361 0.000 0.977 99 I CB 2.233 39.910 38.000 -0.538 0.000 1.248 99 I HN -0.244 nan 8.210 nan 0.000 0.453 100 D N 2.776 123.026 120.400 -0.250 0.000 2.427 100 D HA 0.436 5.076 4.640 0.001 0.000 0.226 100 D C -1.000 175.233 176.300 -0.111 0.000 1.076 100 D CA 0.152 54.080 54.000 -0.120 0.000 0.849 100 D CB 0.917 41.675 40.800 -0.070 0.000 1.052 100 D HN 0.258 nan 8.370 nan 0.000 0.515 101 F N 1.184 121.110 119.950 -0.041 0.000 2.399 101 F HA 0.149 4.677 4.527 0.001 0.000 0.342 101 F C 1.695 177.500 175.800 0.008 0.000 1.106 101 F CA -0.591 57.400 58.000 -0.015 0.000 1.196 101 F CB 0.815 39.806 39.000 -0.014 0.000 1.163 101 F HN 0.118 nan 8.300 nan 0.000 0.547 102 S N 2.579 118.439 115.700 0.267 0.000 2.596 102 S HA 0.220 4.691 4.470 0.001 0.000 0.260 102 S C -0.011 174.683 174.600 0.157 0.000 1.336 102 S CA -0.946 57.367 58.200 0.188 0.000 0.993 102 S CB 0.430 63.750 63.200 0.201 0.000 0.923 102 S HN 0.574 nan 8.310 nan 0.000 0.567 103 K N 1.223 121.687 120.400 0.107 0.000 2.286 103 K HA 0.217 4.537 4.320 0.001 0.000 0.256 103 K C -2.415 174.218 176.600 0.055 0.000 0.999 103 K CA -1.335 54.986 56.287 0.057 0.000 0.908 103 K CB -0.271 32.257 32.500 0.046 0.000 0.981 103 K HN 0.486 nan 8.250 nan 0.000 0.500 104 P HA -0.028 nan 4.420 nan 0.000 0.271 104 P C -0.139 177.157 177.300 -0.007 0.000 1.216 104 P CA 0.104 63.132 63.100 -0.120 0.000 0.771 104 P CB 0.146 31.729 31.700 -0.195 0.000 0.864 105 F N 0.991 121.004 119.950 0.105 0.000 2.743 105 F HA 0.440 4.967 4.527 0.001 0.000 0.297 105 F C 0.572 176.460 175.800 0.145 0.000 1.131 105 F CA -0.105 57.984 58.000 0.148 0.000 1.426 105 F CB 0.019 39.151 39.000 0.219 0.000 1.116 105 F HN 0.108 nan 8.300 nan 0.000 0.583 106 M N 0.402 119.883 119.600 -0.198 0.000 2.365 106 M HA 0.381 4.861 4.480 0.001 0.000 0.287 106 M C -1.328 174.774 176.300 -0.331 0.000 1.154 106 M CA -0.391 54.819 55.300 -0.150 0.000 0.941 106 M CB 2.314 34.880 32.600 -0.056 0.000 1.704 106 M HN -0.036 nan 8.290 nan 0.000 0.479 107 T N 4.473 118.871 114.554 -0.260 0.000 2.888 107 T HA 0.919 5.270 4.350 0.001 0.000 0.284 107 T C -1.087 173.430 174.700 -0.306 0.000 1.017 107 T CA -0.501 61.425 62.100 -0.289 0.000 1.022 107 T CB 0.918 69.674 68.868 -0.187 0.000 1.013 107 T HN 0.672 nan 8.240 nan 0.000 0.465 108 L N 1.173 122.196 121.223 -0.333 0.000 2.963 108 L HA 1.042 5.382 4.340 0.001 0.000 0.273 108 L C -0.464 176.251 176.870 -0.259 0.000 1.078 108 L CA -1.109 53.556 54.840 -0.292 0.000 0.970 108 L CB 1.161 42.981 42.059 -0.399 0.000 1.564 108 L HN 0.817 nan 8.230 nan 0.000 0.381 109 G N -0.320 108.351 108.800 -0.215 0.000 2.677 109 G HA2 0.646 4.607 3.960 0.001 0.000 0.291 109 G HA3 0.646 4.607 3.960 0.001 0.000 0.291 109 G C -1.495 173.283 174.900 -0.203 0.000 1.435 109 G CA -0.971 43.992 45.100 -0.229 0.000 0.826 109 G HN 0.703 nan 8.290 nan 0.000 0.491 110 I N 1.295 121.701 120.570 -0.274 0.000 2.648 110 I HA 0.359 4.529 4.170 0.001 0.000 0.284 110 I C 0.870 176.899 176.117 -0.146 0.000 1.153 110 I CA 0.654 61.826 61.300 -0.215 0.000 1.426 110 I CB 1.337 39.124 38.000 -0.356 0.000 1.381 110 I HN 0.442 nan 8.210 nan 0.000 0.571 111 S N 5.874 121.538 115.700 -0.059 0.000 2.903 111 S HA 0.693 5.163 4.470 0.001 0.000 0.314 111 S C -0.916 173.686 174.600 0.003 0.000 1.177 111 S CA -0.672 57.510 58.200 -0.030 0.000 0.859 111 S CB 1.127 64.315 63.200 -0.021 0.000 1.265 111 S HN 0.380 nan 8.310 nan 0.000 0.584 112 I N 2.194 122.765 120.570 0.002 0.000 2.406 112 I HA 0.473 4.644 4.170 0.001 0.000 0.290 112 I C -1.120 175.020 176.117 0.040 0.000 0.999 112 I CA -0.680 60.615 61.300 -0.007 0.000 1.124 112 I CB 1.804 39.763 38.000 -0.068 0.000 1.289 112 I HN 0.419 nan 8.210 nan 0.000 0.441 113 L N 8.059 129.322 121.223 0.068 0.000 2.282 113 L HA 0.546 4.886 4.340 0.001 0.000 0.288 113 L C -1.394 175.596 176.870 0.200 0.000 1.033 113 L CA 0.080 54.993 54.840 0.123 0.000 0.807 113 L CB 0.664 42.801 42.059 0.130 0.000 1.209 113 L HN 0.480 nan 8.230 nan 0.000 0.423 114 Y N 3.913 124.227 120.300 0.023 0.000 2.670 114 Y HA 0.530 5.080 4.550 0.001 0.000 0.334 114 Y C -0.757 175.162 175.900 0.031 0.000 1.185 114 Y CA -1.387 56.724 58.100 0.020 0.000 1.053 114 Y CB 1.345 39.800 38.460 -0.008 0.000 1.298 114 Y HN 0.765 nan 8.280 nan 0.000 0.459 115 R N 2.499 122.796 120.500 -0.339 0.000 2.641 115 R HA 0.376 4.717 4.340 0.001 0.000 0.269 115 R C -0.873 175.302 176.300 -0.208 0.000 1.074 115 R CA -0.643 55.292 56.100 -0.275 0.000 1.133 115 R CB 0.642 30.729 30.300 -0.355 0.000 1.029 115 R HN 0.538 nan 8.270 nan 0.000 0.488 116 K N 0.352 120.695 120.400 -0.095 0.000 2.219 116 K HA 0.191 4.512 4.320 0.001 0.000 0.258 116 K C 0.569 177.132 176.600 -0.062 0.000 1.008 116 K CA 0.710 56.970 56.287 -0.045 0.000 0.928 116 K CB 0.699 33.186 32.500 -0.022 0.000 0.983 116 K HN 0.926 nan 8.250 nan 0.000 0.484 117 G N 0.873 109.660 108.800 -0.022 0.000 2.142 117 G HA2 -0.237 3.723 3.960 0.001 0.000 0.225 117 G HA3 -0.237 3.723 3.960 0.001 0.000 0.225 117 G C 0.063 174.959 174.900 -0.007 0.000 1.015 117 G CA 0.369 45.460 45.100 -0.015 0.000 0.716 117 G HN 0.732 nan 8.290 nan 0.000 0.508 118 T N -2.904 111.661 114.554 0.019 0.000 2.949 118 T HA 0.772 5.122 4.350 0.001 0.000 0.287 118 T C -0.798 173.949 174.700 0.079 0.000 1.034 118 T CA -0.687 61.451 62.100 0.063 0.000 1.018 118 T CB 2.266 71.228 68.868 0.156 0.000 1.135 118 T HN -0.072 nan 8.240 nan 0.000 0.532 119 P HA 0.262 nan 4.420 nan 0.000 0.237 119 P C 0.077 177.405 177.300 0.047 0.000 1.178 119 P CA 0.004 63.134 63.100 0.051 0.000 0.766 119 P CB -0.042 31.680 31.700 0.037 0.000 0.876 120 I N 1.147 121.764 120.570 0.078 0.000 2.471 120 I HA 0.027 4.197 4.170 0.001 0.000 0.286 120 I C 0.887 177.011 176.117 0.012 0.000 1.079 120 I CA 0.552 61.860 61.300 0.014 0.000 1.398 120 I CB 0.677 38.648 38.000 -0.048 0.000 1.403 120 I HN -0.097 nan 8.210 nan 0.000 0.530 121 D N 2.971 123.358 120.400 -0.021 0.000 2.520 121 D HA 0.095 4.735 4.640 0.001 0.000 0.223 121 D C -0.042 176.243 176.300 -0.025 0.000 1.186 121 D CA 0.213 54.206 54.000 -0.011 0.000 0.821 121 D CB 0.757 41.555 40.800 -0.004 0.000 1.072 121 D HN 0.632 nan 8.370 nan 0.000 0.518 122 S N -1.873 113.795 115.700 -0.054 0.000 2.595 122 S HA 0.581 5.051 4.470 0.001 0.000 0.270 122 S C 0.934 175.485 174.600 -0.082 0.000 1.145 122 S CA -0.271 57.902 58.200 -0.045 0.000 0.825 122 S CB 0.781 63.967 63.200 -0.024 0.000 1.107 122 S HN -0.060 nan 8.310 nan 0.000 0.461 123 A N 1.099 123.900 122.820 -0.032 0.000 1.908 123 A HA -0.087 4.234 4.320 0.001 0.000 0.218 123 A C 1.665 179.207 177.584 -0.071 0.000 1.181 123 A CA 2.180 54.198 52.037 -0.032 0.000 0.627 123 A CB -1.284 17.843 19.000 0.210 0.000 0.818 123 A HN 0.865 nan 8.150 nan 0.000 0.445 124 D N 0.362 120.742 120.400 -0.034 0.000 2.133 124 D HA -0.158 4.482 4.640 0.001 0.000 0.195 124 D C 1.299 177.542 176.300 -0.096 0.000 0.997 124 D CA 1.575 55.540 54.000 -0.059 0.000 0.840 124 D CB -0.440 40.333 40.800 -0.046 0.000 0.947 124 D HN 0.421 nan 8.370 nan 0.000 0.452 125 D N 0.307 120.642 120.400 -0.108 0.000 2.144 125 D HA -0.095 4.545 4.640 0.001 0.000 0.199 125 D C 2.392 178.576 176.300 -0.193 0.000 0.984 125 D CA 0.386 54.312 54.000 -0.123 0.000 0.834 125 D CB -0.276 40.459 40.800 -0.108 0.000 0.955 125 D HN 0.269 nan 8.370 nan 0.000 0.465 126 L N 0.533 121.567 121.223 -0.315 0.000 2.072 126 L HA -0.067 4.273 4.340 0.001 0.000 0.205 126 L C 2.533 179.137 176.870 -0.443 0.000 1.079 126 L CA 0.958 55.490 54.840 -0.515 0.000 0.752 126 L CB -0.393 41.095 42.059 -0.952 0.000 0.906 126 L HN -0.037 nan 8.230 nan 0.000 0.436 127 A N 1.155 123.781 122.820 -0.322 0.000 1.972 127 A HA -0.206 4.114 4.320 0.001 0.000 0.219 127 A C 2.084 179.637 177.584 -0.052 0.000 1.169 127 A CA 1.747 53.706 52.037 -0.131 0.000 0.635 127 A CB -0.444 18.535 19.000 -0.036 0.000 0.810 127 A HN 0.543 nan 8.150 nan 0.000 0.446 128 K N -0.383 119.974 120.400 -0.072 0.000 2.476 128 K HA 0.129 4.449 4.320 0.001 0.000 0.196 128 K C 0.053 176.637 176.600 -0.026 0.000 1.025 128 K CA 0.239 56.505 56.287 -0.034 0.000 1.138 128 K CB -0.107 32.372 32.500 -0.036 0.000 0.860 128 K HN 0.618 nan 8.250 nan 0.000 0.515 129 Q N -0.953 118.822 119.800 -0.042 0.000 2.626 129 Q HA 0.310 4.651 4.340 0.001 0.000 0.300 129 Q C -0.044 175.937 176.000 -0.032 0.000 0.988 129 Q CA -0.775 55.013 55.803 -0.026 0.000 0.761 129 Q CB 1.349 30.064 28.738 -0.039 0.000 1.494 129 Q HN 0.058 nan 8.270 nan 0.000 0.439 130 T N -4.190 110.375 114.554 0.020 0.000 3.130 130 T HA 0.355 4.706 4.350 0.001 0.000 0.288 130 T C 0.614 175.394 174.700 0.134 0.000 0.936 130 T CA -0.246 61.915 62.100 0.101 0.000 0.897 130 T CB 0.071 69.081 68.868 0.237 0.000 1.178 130 T HN 0.480 nan 8.240 nan 0.000 0.543 131 K N 1.129 121.572 120.400 0.072 0.000 2.007 131 K HA 0.251 4.571 4.320 0.001 0.000 0.206 131 K C 0.473 177.136 176.600 0.104 0.000 1.047 131 K CA 0.732 57.072 56.287 0.089 0.000 0.937 131 K CB -0.144 32.396 32.500 0.067 0.000 0.718 131 K HN 0.404 nan 8.250 nan 0.000 0.438 132 I N 2.852 123.460 120.570 0.064 0.000 2.452 132 I HA -0.031 4.139 4.170 0.001 0.000 0.287 132 I C 0.418 176.578 176.117 0.072 0.000 1.079 132 I CA -0.059 61.292 61.300 0.085 0.000 1.387 132 I CB 0.524 38.531 38.000 0.012 0.000 1.404 132 I HN 0.087 nan 8.210 nan 0.000 0.522 133 E N 6.703 127.009 120.200 0.177 0.000 2.343 133 E HA 0.321 4.671 4.350 0.001 0.000 0.269 133 E C -1.165 175.446 176.600 0.018 0.000 1.047 133 E CA -0.179 56.358 56.400 0.228 0.000 0.874 133 E CB 1.601 31.561 29.700 0.433 0.000 1.033 133 E HN 0.496 nan 8.360 nan 0.000 0.409 134 Y N -1.746 118.500 120.300 -0.090 0.000 2.581 134 Y HA 0.720 5.270 4.550 0.001 0.000 0.337 134 Y C -0.159 175.663 175.900 -0.129 0.000 1.108 134 Y CA -0.928 56.898 58.100 -0.457 0.000 1.033 134 Y CB 1.385 39.573 38.460 -0.453 0.000 1.318 134 Y HN 0.575 nan 8.280 nan 0.000 0.459 135 G N 0.170 108.929 108.800 -0.068 0.000 2.570 135 G HA2 0.824 4.785 3.960 0.001 0.000 0.310 135 G HA3 0.824 4.785 3.960 0.001 0.000 0.310 135 G C -1.935 173.052 174.900 0.145 0.000 1.266 135 G CA -0.408 44.767 45.100 0.125 0.000 0.825 135 G HN 1.450 nan 8.290 nan 0.000 0.483 136 A N -1.535 121.404 122.820 0.198 0.000 2.588 136 A HA 0.765 5.085 4.320 0.001 0.000 0.290 136 A C -0.962 176.733 177.584 0.186 0.000 1.136 136 A CA -0.437 51.712 52.037 0.187 0.000 0.681 136 A CB 1.097 20.217 19.000 0.199 0.000 1.282 136 A HN 1.512 nan 8.150 nan 0.000 0.421 137 V N 1.943 121.948 119.914 0.153 0.000 2.521 137 V HA 0.158 4.278 4.120 0.001 0.000 0.286 137 V C 1.116 177.287 176.094 0.129 0.000 1.034 137 V CA 0.097 62.472 62.300 0.124 0.000 1.045 137 V CB 0.515 32.392 31.823 0.089 0.000 0.974 137 V HN 0.832 nan 8.190 nan 0.000 0.480 138 R N 4.625 125.199 120.500 0.123 0.000 2.522 138 R HA 0.014 4.354 4.340 0.001 0.000 0.284 138 R C 0.421 176.788 176.300 0.111 0.000 1.032 138 R CA 0.328 56.505 56.100 0.129 0.000 1.049 138 R CB -0.023 30.340 30.300 0.105 0.000 0.956 138 R HN 0.903 nan 8.270 nan 0.000 0.422 139 D N 0.942 121.412 120.400 0.116 0.000 2.946 139 D HA -0.147 4.493 4.640 0.001 0.000 0.202 139 D C 0.302 176.651 176.300 0.081 0.000 1.068 139 D CA 1.639 55.691 54.000 0.087 0.000 1.011 139 D CB -1.310 39.534 40.800 0.074 0.000 1.105 139 D HN 0.770 nan 8.370 nan 0.000 0.425 140 G N -0.084 108.763 108.800 0.078 0.000 2.616 140 G HA2 0.375 4.335 3.960 0.001 0.000 0.268 140 G HA3 0.375 4.335 3.960 0.001 0.000 0.268 140 G C 1.212 176.146 174.900 0.056 0.000 1.213 140 G CA 0.426 45.551 45.100 0.041 0.000 0.926 140 G HN 0.198 nan 8.290 nan 0.000 0.523 141 S N -1.171 114.549 115.700 0.033 0.000 2.423 141 S HA -0.126 4.345 4.470 0.001 0.000 0.231 141 S C 2.056 176.702 174.600 0.077 0.000 1.014 141 S CA 1.849 60.083 58.200 0.056 0.000 0.965 141 S CB -0.438 62.785 63.200 0.038 0.000 0.785 141 S HN 0.474 nan 8.310 nan 0.000 0.495 142 T N 2.435 117.040 114.554 0.086 0.000 2.737 142 T HA 0.042 4.392 4.350 0.001 0.000 0.265 142 T C 1.739 176.633 174.700 0.324 0.000 1.038 142 T CA 1.432 63.634 62.100 0.170 0.000 1.144 142 T CB -0.406 68.560 68.868 0.164 0.000 0.866 142 T HN 0.375 nan 8.240 nan 0.000 0.434 143 M N 1.035 120.785 119.600 0.249 0.000 2.108 143 M HA -0.168 4.312 4.480 0.001 0.000 0.261 143 M C 2.146 178.472 176.300 0.045 0.000 1.066 143 M CA 1.657 57.105 55.300 0.248 0.000 1.107 143 M CB -0.602 32.125 32.600 0.212 0.000 1.356 143 M HN 0.228 nan 8.290 nan 0.000 0.406 144 T N 0.445 115.007 114.554 0.013 0.000 2.788 144 T HA -0.173 4.177 4.350 0.001 0.000 0.268 144 T C 1.312 175.935 174.700 -0.127 0.000 1.044 144 T CA 1.534 63.576 62.100 -0.097 0.000 1.139 144 T CB -0.587 68.271 68.868 -0.016 0.000 0.867 144 T HN 0.509 nan 8.240 nan 0.000 0.454 145 F N 1.324 121.171 119.950 -0.171 0.000 2.091 145 F HA -0.139 4.388 4.527 0.001 0.000 0.299 145 F C 1.679 177.251 175.800 -0.381 0.000 1.103 145 F CA 1.318 59.143 58.000 -0.291 0.000 1.228 145 F CB -0.516 38.253 39.000 -0.385 0.000 0.984 145 F HN 0.097 nan 8.300 nan 0.000 0.477 146 F N 0.848 120.689 119.950 -0.181 0.000 2.146 146 F HA -0.097 4.430 4.527 0.001 0.000 0.298 146 F C 2.543 177.986 175.800 -0.594 0.000 1.096 146 F CA 1.829 59.689 58.000 -0.232 0.000 1.275 146 F CB -0.901 38.202 39.000 0.170 0.000 1.008 146 F HN -0.090 nan 8.300 nan 0.000 0.480 147 K N 0.356 120.185 120.400 -0.953 0.000 2.103 147 K HA -0.179 4.141 4.320 0.001 0.000 0.207 147 K C 1.620 177.798 176.600 -0.703 0.000 1.048 147 K CA 1.324 56.673 56.287 -1.564 0.000 0.930 147 K CB 0.076 31.774 32.500 -1.336 0.000 0.716 147 K HN 0.011 nan 8.250 nan 0.000 0.444 148 K N 0.379 120.478 120.400 -0.501 0.000 2.367 148 K HA 0.084 4.404 4.320 0.001 0.000 0.194 148 K C 0.587 176.985 176.600 -0.336 0.000 1.027 148 K CA 0.048 56.132 56.287 -0.338 0.000 1.075 148 K CB 0.667 33.005 32.500 -0.270 0.000 0.845 148 K HN 0.002 nan 8.250 nan 0.000 0.529 149 S N 1.397 116.829 115.700 -0.447 0.000 2.576 149 S HA 0.093 4.563 4.470 0.001 0.000 0.276 149 S C 0.783 175.284 174.600 -0.166 0.000 1.339 149 S CA -0.076 57.880 58.200 -0.406 0.000 1.039 149 S CB 0.517 63.379 63.200 -0.564 0.000 0.902 149 S HN -0.010 nan 8.310 nan 0.000 0.516 150 K N 3.124 123.451 120.400 -0.121 0.000 2.414 150 K HA 0.281 4.601 4.320 0.001 0.000 0.204 150 K C -0.257 176.316 176.600 -0.045 0.000 1.026 150 K CA -0.164 56.088 56.287 -0.058 0.000 1.108 150 K CB 0.155 32.619 32.500 -0.059 0.000 0.855 150 K HN 0.526 nan 8.250 nan 0.000 0.517 151 I N 1.758 122.300 120.570 -0.046 0.000 2.471 151 I HA -0.033 4.138 4.170 0.001 0.000 0.286 151 I C 2.067 178.123 176.117 -0.102 0.000 1.079 151 I CA 0.313 61.559 61.300 -0.091 0.000 1.398 151 I CB 1.158 39.079 38.000 -0.131 0.000 1.403 151 I HN 0.081 nan 8.210 nan 0.000 0.530 152 S N 4.924 120.564 115.700 -0.101 0.000 2.368 152 S HA -0.236 4.234 4.470 0.001 0.000 0.226 152 S C 1.813 176.380 174.600 -0.055 0.000 1.044 152 S CA 2.604 60.770 58.200 -0.057 0.000 1.062 152 S CB -0.042 63.124 63.200 -0.056 0.000 0.931 152 S HN 0.795 nan 8.310 nan 0.000 0.440 153 T N 0.729 115.175 114.554 -0.180 0.000 2.684 153 T HA -0.095 4.255 4.350 0.001 0.000 0.267 153 T C 1.504 176.251 174.700 0.077 0.000 1.036 153 T CA 1.881 63.892 62.100 -0.147 0.000 1.148 153 T CB -0.543 68.121 68.868 -0.339 0.000 0.863 153 T HN 0.596 nan 8.240 nan 0.000 0.436 154 Y N 1.445 121.854 120.300 0.181 0.000 2.395 154 Y HA 0.128 4.679 4.550 0.001 0.000 0.293 154 Y C 2.375 178.478 175.900 0.337 0.000 1.123 154 Y CA -0.371 57.924 58.100 0.324 0.000 1.227 154 Y CB -0.778 37.764 38.460 0.135 0.000 1.012 154 Y HN 0.360 nan 8.280 nan 0.000 0.552 155 E N 0.578 120.962 120.200 0.307 0.000 2.077 155 E HA -0.200 4.150 4.350 0.001 0.000 0.193 155 E C 2.001 178.783 176.600 0.303 0.000 0.989 155 E CA 1.284 57.854 56.400 0.283 0.000 0.800 155 E CB -0.102 29.690 29.700 0.154 0.000 0.746 155 E HN 0.463 nan 8.360 nan 0.000 0.452 156 K N 0.233 120.773 120.400 0.234 0.000 2.057 156 K HA -0.122 4.198 4.320 0.001 0.000 0.207 156 K C 2.195 178.971 176.600 0.293 0.000 1.049 156 K CA 1.354 57.766 56.287 0.208 0.000 0.931 156 K CB -0.135 32.450 32.500 0.143 0.000 0.714 156 K HN 0.141 nan 8.250 nan 0.000 0.440 157 M N -0.256 119.568 119.600 0.373 0.000 2.117 157 M HA -0.190 4.291 4.480 0.001 0.000 0.262 157 M C 2.139 178.695 176.300 0.427 0.000 1.065 157 M CA 1.480 57.052 55.300 0.453 0.000 1.114 157 M CB -0.366 32.470 32.600 0.393 0.000 1.361 157 M HN 0.410 nan 8.290 nan 0.000 0.408 158 W N 1.230 122.693 121.300 0.272 0.000 2.358 158 W HA -0.224 4.436 4.660 0.000 0.000 0.303 158 W C 2.205 178.804 176.519 0.132 0.000 1.208 158 W CA 1.525 58.990 57.345 0.199 0.000 1.274 158 W CB -0.115 29.477 29.460 0.221 0.000 1.138 158 W HN 0.240 nan 8.180 nan 0.000 0.515 159 A N 0.282 123.113 122.820 0.019 0.000 1.940 159 A HA -0.261 4.060 4.320 0.001 0.000 0.219 159 A C 1.827 179.300 177.584 -0.185 0.000 1.176 159 A CA 1.718 53.665 52.037 -0.151 0.000 0.631 159 A CB -1.486 17.521 19.000 0.012 0.000 0.814 159 A HN 0.481 nan 8.150 nan 0.000 0.446 160 F N -0.280 119.565 119.950 -0.175 0.000 2.098 160 F HA -0.091 4.436 4.527 0.001 0.000 0.294 160 F C 2.351 177.932 175.800 -0.365 0.000 1.107 160 F CA 1.981 59.837 58.000 -0.240 0.000 1.234 160 F CB -0.219 38.646 39.000 -0.224 0.000 1.002 160 F HN 0.134 nan 8.300 nan 0.000 0.472 161 M N -0.021 119.496 119.600 -0.138 0.000 2.149 161 M HA -0.204 4.277 4.480 0.001 0.000 0.261 161 M C 2.175 178.200 176.300 -0.458 0.000 1.064 161 M CA 2.036 57.199 55.300 -0.229 0.000 1.102 161 M CB -0.383 32.188 32.600 -0.048 0.000 1.369 161 M HN 0.383 nan 8.290 nan 0.000 0.408 162 S N -0.886 114.361 115.700 -0.755 0.000 2.524 162 S HA 0.048 4.518 4.470 0.001 0.000 0.216 162 S C 0.994 175.296 174.600 -0.497 0.000 0.987 162 S CA -0.045 57.674 58.200 -0.802 0.000 0.909 162 S CB -0.560 61.774 63.200 -1.443 0.000 0.781 162 S HN 0.462 nan 8.310 nan 0.000 0.521 163 S N 1.540 116.950 115.700 -0.483 0.000 2.580 163 S HA 0.360 4.831 4.470 0.001 0.000 0.266 163 S C 0.313 174.715 174.600 -0.329 0.000 1.354 163 S CA -0.545 57.425 58.200 -0.382 0.000 1.008 163 S CB -0.121 62.825 63.200 -0.422 0.000 0.898 163 S HN 0.529 nan 8.310 nan 0.000 0.555 164 R N 1.070 121.424 120.500 -0.243 0.000 3.336 164 R HA -0.176 4.165 4.340 0.001 0.000 0.260 164 R C 0.066 176.269 176.300 -0.162 0.000 1.032 164 R CA 0.783 56.767 56.100 -0.194 0.000 0.693 164 R CB -2.621 27.546 30.300 -0.222 0.000 1.134 164 R HN 0.855 nan 8.270 nan 0.000 0.433 165 Q N -0.773 118.940 119.800 -0.144 0.000 2.494 165 Q HA -0.325 4.016 4.340 0.001 0.000 0.266 165 Q C -0.472 175.461 176.000 -0.111 0.000 1.053 165 Q CA 1.386 57.124 55.803 -0.108 0.000 1.029 165 Q CB -0.859 27.831 28.738 -0.080 0.000 1.423 165 Q HN 0.711 nan 8.270 nan 0.000 0.516 166 Q N -2.165 117.539 119.800 -0.160 0.000 2.481 166 Q HA -0.281 4.059 4.340 0.001 0.000 0.272 166 Q C 1.004 176.941 176.000 -0.104 0.000 1.157 166 Q CA 0.740 56.456 55.803 -0.145 0.000 0.935 166 Q CB -1.858 26.835 28.738 -0.075 0.000 1.338 166 Q HN 0.747 nan 8.270 nan 0.000 0.494 167 S N -1.464 114.158 115.700 -0.130 0.000 2.442 167 S HA -0.060 4.410 4.470 0.001 0.000 0.236 167 S C 1.788 176.351 174.600 -0.061 0.000 1.007 167 S CA 0.809 58.953 58.200 -0.095 0.000 0.965 167 S CB 0.035 63.171 63.200 -0.107 0.000 0.773 167 S HN 0.573 nan 8.310 nan 0.000 0.504 168 A N 0.918 123.698 122.820 -0.066 0.000 2.169 168 A HA 0.434 4.754 4.320 0.001 0.000 0.212 168 A C 0.982 178.668 177.584 0.170 0.000 1.153 168 A CA -0.017 52.073 52.037 0.088 0.000 0.756 168 A CB -0.390 18.634 19.000 0.040 0.000 0.813 168 A HN 0.552 nan 8.150 nan 0.000 0.471 169 L N 0.218 121.488 121.223 0.078 0.000 2.456 169 L HA 0.482 4.823 4.340 0.001 0.000 0.257 169 L C 0.151 177.070 176.870 0.081 0.000 1.162 169 L CA -0.755 54.156 54.840 0.119 0.000 0.808 169 L CB 1.274 43.394 42.059 0.103 0.000 1.136 169 L HN 0.200 nan 8.230 nan 0.000 0.466 170 V N -1.412 118.562 119.914 0.101 0.000 3.074 170 V HA 0.416 4.536 4.120 0.001 0.000 0.314 170 V C 0.341 176.474 176.094 0.065 0.000 1.117 170 V CA -0.909 61.423 62.300 0.053 0.000 1.014 170 V CB 1.887 33.742 31.823 0.052 0.000 1.057 170 V HN 0.682 nan 8.190 nan 0.000 0.438 171 K N 1.209 121.637 120.400 0.048 0.000 2.243 171 K HA 0.148 4.468 4.320 0.001 0.000 0.201 171 K C 0.083 176.725 176.600 0.069 0.000 1.051 171 K CA 1.425 57.745 56.287 0.056 0.000 0.970 171 K CB -0.057 32.468 32.500 0.042 0.000 0.755 171 K HN 0.989 nan 8.250 nan 0.000 0.465 172 N N -2.806 115.936 118.700 0.069 0.000 2.927 172 N HA 0.108 4.848 4.740 0.001 0.000 0.248 172 N C -0.135 175.425 175.510 0.082 0.000 1.443 172 N CA -0.646 52.451 53.050 0.078 0.000 0.870 172 N CB 1.114 39.645 38.487 0.074 0.000 1.444 172 N HN -0.366 nan 8.380 nan 0.000 0.519 173 S N -0.616 115.136 115.700 0.087 0.000 2.382 173 S HA -0.119 4.352 4.470 0.001 0.000 0.228 173 S C 0.662 175.320 174.600 0.097 0.000 1.027 173 S CA 1.230 59.489 58.200 0.098 0.000 0.991 173 S CB -0.484 62.774 63.200 0.097 0.000 0.823 173 S HN 0.608 nan 8.310 nan 0.000 0.469 174 D N 1.147 121.596 120.400 0.082 0.000 2.117 174 D HA -0.119 4.521 4.640 0.001 0.000 0.197 174 D C 1.966 178.303 176.300 0.061 0.000 0.987 174 D CA 0.935 54.979 54.000 0.074 0.000 0.829 174 D CB -0.341 40.498 40.800 0.065 0.000 0.961 174 D HN 0.546 nan 8.370 nan 0.000 0.460 175 E N 0.295 120.525 120.200 0.050 0.000 2.077 175 E HA -0.140 4.210 4.350 0.001 0.000 0.193 175 E C 2.144 178.757 176.600 0.021 0.000 0.989 175 E CA 1.298 57.713 56.400 0.024 0.000 0.800 175 E CB -0.274 29.434 29.700 0.014 0.000 0.746 175 E HN 0.248 nan 8.360 nan 0.000 0.452 176 G N 1.376 110.218 108.800 0.069 0.000 2.446 176 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 176 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 176 G C 1.602 176.601 174.900 0.165 0.000 1.168 176 G CA 1.090 46.275 45.100 0.142 0.000 0.771 176 G HN 0.277 nan 8.290 nan 0.000 0.551 177 I N 0.227 120.876 120.570 0.132 0.000 2.226 177 I HA -0.177 3.993 4.170 0.001 0.000 0.245 177 I C 2.977 179.152 176.117 0.097 0.000 1.100 177 I CA 0.950 62.326 61.300 0.126 0.000 1.374 177 I CB -0.166 37.897 38.000 0.106 0.000 1.057 177 I HN 0.109 nan 8.210 nan 0.000 0.413 178 Q N 0.349 120.186 119.800 0.063 0.000 2.124 178 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 178 Q C 2.250 178.267 176.000 0.028 0.000 0.977 178 Q CA 1.385 57.210 55.803 0.038 0.000 0.850 178 Q CB -0.470 28.280 28.738 0.020 0.000 0.901 178 Q HN 0.486 nan 8.270 nan 0.000 0.429 179 R N 0.128 120.628 120.500 0.001 0.000 2.092 179 R HA -0.067 4.273 4.340 0.001 0.000 0.231 179 R C 2.198 178.569 176.300 0.118 0.000 1.119 179 R CA 0.839 56.901 56.100 -0.062 0.000 0.970 179 R CB 0.079 30.151 30.300 -0.380 0.000 0.864 179 R HN 0.050 nan 8.270 nan 0.000 0.440 180 V N 1.180 121.246 119.914 0.252 0.000 2.407 180 V HA -0.234 3.887 4.120 0.001 0.000 0.248 180 V C 2.213 178.388 176.094 0.134 0.000 1.055 180 V CA 1.559 64.032 62.300 0.289 0.000 1.049 180 V CB -0.304 31.681 31.823 0.270 0.000 0.662 180 V HN 0.346 nan 8.190 nan 0.000 0.455 181 L N 0.287 121.563 121.223 0.089 0.000 2.217 181 L HA -0.103 4.237 4.340 0.001 0.000 0.211 181 L C 2.464 179.352 176.870 0.030 0.000 1.107 181 L CA 1.888 56.754 54.840 0.042 0.000 0.783 181 L CB -0.581 41.499 42.059 0.035 0.000 0.919 181 L HN 0.595 nan 8.230 nan 0.000 0.442 182 T N -5.811 108.766 114.554 0.039 0.000 3.000 182 T HA 0.098 4.448 4.350 0.001 0.000 0.248 182 T C 0.848 175.570 174.700 0.036 0.000 1.034 182 T CA 0.425 62.541 62.100 0.026 0.000 1.060 182 T CB 0.002 68.879 68.868 0.015 0.000 0.983 182 T HN 0.304 nan 8.240 nan 0.000 0.482 183 T N -0.632 113.962 114.554 0.066 0.000 2.773 183 T HA 0.520 4.871 4.350 0.001 0.000 0.278 183 T C -1.395 173.394 174.700 0.148 0.000 1.011 183 T CA -0.700 61.453 62.100 0.089 0.000 1.014 183 T CB 1.574 70.490 68.868 0.080 0.000 1.293 183 T HN -0.097 nan 8.240 nan 0.000 0.554 184 D N 0.628 121.133 120.400 0.175 0.000 2.517 184 D HA 0.314 4.955 4.640 0.001 0.000 0.220 184 D C -1.521 175.001 176.300 0.370 0.000 1.158 184 D CA -0.090 54.052 54.000 0.237 0.000 0.992 184 D CB -0.831 40.080 40.800 0.184 0.000 1.058 184 D HN 0.514 nan 8.370 nan 0.000 0.516 185 Y N 1.449 121.918 120.300 0.282 0.000 2.479 185 Y HA 0.573 5.123 4.550 0.001 0.000 0.338 185 Y C -1.536 174.578 175.900 0.357 0.000 1.055 185 Y CA -1.073 57.181 58.100 0.257 0.000 1.023 185 Y CB 1.574 40.132 38.460 0.162 0.000 1.287 185 Y HN 0.242 nan 8.280 nan 0.000 0.447 186 A N 5.446 128.042 122.820 -0.374 0.000 2.342 186 A HA 0.704 5.024 4.320 0.001 0.000 0.323 186 A C -2.192 175.070 177.584 -0.537 0.000 1.125 186 A CA -0.678 51.187 52.037 -0.287 0.000 0.785 186 A CB 1.226 19.934 19.000 -0.487 0.000 1.221 186 A HN 0.718 nan 8.150 nan 0.000 0.463 187 L N 3.125 124.261 121.223 -0.145 0.000 2.296 187 L HA 0.473 4.813 4.340 0.001 0.000 0.286 187 L C -0.924 175.954 176.870 0.014 0.000 1.023 187 L CA -0.483 54.356 54.840 -0.002 0.000 0.812 187 L CB 1.164 43.344 42.059 0.201 0.000 1.223 187 L HN 0.565 nan 8.230 nan 0.000 0.421 188 L N 6.573 127.811 121.223 0.024 0.000 2.278 188 L HA 0.415 4.755 4.340 0.001 0.000 0.287 188 L C -0.142 176.789 176.870 0.102 0.000 1.072 188 L CA 0.334 55.210 54.840 0.060 0.000 0.819 188 L CB 0.755 42.859 42.059 0.076 0.000 1.176 188 L HN 0.822 nan 8.230 nan 0.000 0.435 189 M N 2.751 122.401 119.600 0.083 0.000 2.484 189 M HA 0.363 4.843 4.480 0.001 0.000 0.289 189 M C -0.775 175.560 176.300 0.059 0.000 1.206 189 M CA -0.654 54.698 55.300 0.086 0.000 0.892 189 M CB 2.796 35.460 32.600 0.107 0.000 1.712 189 M HN 0.490 nan 8.290 nan 0.000 0.462 190 E N 1.223 121.462 120.200 0.064 0.000 2.384 190 E HA 0.052 4.402 4.350 0.001 0.000 0.266 190 E C 0.852 177.497 176.600 0.076 0.000 1.012 190 E CA 0.278 56.703 56.400 0.041 0.000 0.901 190 E CB 0.876 30.623 29.700 0.078 0.000 0.967 190 E HN 0.764 nan 8.360 nan 0.000 0.435 191 S N 1.613 117.325 115.700 0.019 0.000 2.399 191 S HA -0.215 4.255 4.470 0.001 0.000 0.231 191 S C 1.860 176.537 174.600 0.128 0.000 1.022 191 S CA 1.673 59.901 58.200 0.046 0.000 0.983 191 S CB -0.562 62.628 63.200 -0.016 0.000 0.803 191 S HN 0.681 nan 8.310 nan 0.000 0.480 192 T N -0.333 114.315 114.554 0.156 0.000 2.867 192 T HA 0.045 4.395 4.350 0.001 0.000 0.268 192 T C 1.948 176.989 174.700 0.568 0.000 1.057 192 T CA 1.297 63.592 62.100 0.324 0.000 1.136 192 T CB -0.710 68.338 68.868 0.300 0.000 0.874 192 T HN 0.395 nan 8.240 nan 0.000 0.466 193 S N 1.272 117.217 115.700 0.409 0.000 2.387 193 S HA 0.179 4.650 4.470 0.001 0.000 0.226 193 S C 1.965 176.746 174.600 0.302 0.000 1.026 193 S CA 0.614 59.022 58.200 0.346 0.000 0.972 193 S CB -0.412 62.940 63.200 0.254 0.000 0.814 193 S HN 0.476 nan 8.310 nan 0.000 0.477 194 I N 1.741 122.454 120.570 0.238 0.000 2.226 194 I HA -0.207 3.963 4.170 0.001 0.000 0.245 194 I C 2.436 178.682 176.117 0.214 0.000 1.100 194 I CA 1.249 62.662 61.300 0.189 0.000 1.374 194 I CB -0.458 37.623 38.000 0.135 0.000 1.057 194 I HN 0.338 nan 8.210 nan 0.000 0.413 195 E N 0.125 120.493 120.200 0.280 0.000 2.085 195 E HA -0.289 4.061 4.350 0.001 0.000 0.194 195 E C 2.120 178.935 176.600 0.359 0.000 0.994 195 E CA 1.668 58.260 56.400 0.319 0.000 0.801 195 E CB -0.301 29.630 29.700 0.386 0.000 0.743 195 E HN 0.493 nan 8.360 nan 0.000 0.453 196 Y N 1.189 121.641 120.300 0.254 0.000 2.181 196 Y HA -0.239 4.311 4.550 0.001 0.000 0.288 196 Y C 2.170 178.057 175.900 -0.022 0.000 1.146 196 Y CA 1.188 59.243 58.100 -0.075 0.000 1.164 196 Y CB -0.191 38.029 38.460 -0.400 0.000 0.982 196 Y HN -0.180 nan 8.280 nan 0.000 0.515 197 V N -0.168 119.809 119.914 0.105 0.000 2.358 197 V HA -0.288 3.833 4.120 0.001 0.000 0.246 197 V C 2.466 178.551 176.094 -0.015 0.000 1.047 197 V CA 2.401 64.722 62.300 0.034 0.000 1.035 197 V CB -1.254 30.644 31.823 0.124 0.000 0.658 197 V HN 0.686 nan 8.190 nan 0.000 0.452 198 T N -2.966 111.608 114.554 0.033 0.000 3.035 198 T HA -0.145 4.206 4.350 0.001 0.000 0.268 198 T C 1.720 176.416 174.700 -0.006 0.000 1.109 198 T CA 0.644 62.760 62.100 0.025 0.000 1.119 198 T CB -0.186 68.715 68.868 0.056 0.000 0.900 198 T HN 0.350 nan 8.240 nan 0.000 0.503 199 Q N 0.999 120.777 119.800 -0.036 0.000 2.291 199 Q HA 0.095 4.435 4.340 0.001 0.000 0.205 199 Q C 1.911 177.846 176.000 -0.108 0.000 0.970 199 Q CA 1.013 56.777 55.803 -0.064 0.000 0.876 199 Q CB -0.022 28.662 28.738 -0.090 0.000 0.935 199 Q HN 0.625 nan 8.270 nan 0.000 0.455 200 R N -0.568 119.845 120.500 -0.145 0.000 2.446 200 R HA 0.202 4.543 4.340 0.001 0.000 0.254 200 R C -0.050 176.208 176.300 -0.071 0.000 0.918 200 R CA -0.019 55.998 56.100 -0.138 0.000 1.069 200 R CB 0.827 30.988 30.300 -0.231 0.000 1.194 200 R HN 0.024 nan 8.270 nan 0.000 0.534 201 N N 0.181 118.854 118.700 -0.045 0.000 2.609 201 N HA 0.108 4.848 4.740 0.001 0.000 0.268 201 N C -0.452 175.052 175.510 -0.010 0.000 1.106 201 N CA -0.228 52.811 53.050 -0.018 0.000 0.823 201 N CB 1.786 40.273 38.487 0.000 0.000 1.263 201 N HN 0.044 nan 8.380 nan 0.000 0.533 202 c N 0.423 119.016 118.600 -0.012 0.000 2.522 202 c HA 0.061 4.631 4.570 0.001 0.000 0.271 202 c C 1.724 175.811 174.090 -0.006 0.000 1.425 202 c CA 0.016 56.340 56.329 -0.008 0.000 1.751 202 c CB -0.993 41.512 42.510 -0.009 0.000 1.775 202 c HN 0.604 nan 8.230 nan 0.000 0.557 203 N N 0.574 119.269 118.700 -0.008 0.000 2.280 203 N HA 0.212 4.952 4.740 0.001 0.000 0.192 203 N C 0.119 175.620 175.510 -0.016 0.000 1.109 203 N CA 0.375 53.417 53.050 -0.015 0.000 0.855 203 N CB 0.309 38.783 38.487 -0.022 0.000 0.974 203 N HN 0.499 nan 8.380 nan 0.000 0.482 204 L N -0.314 120.911 121.223 0.002 0.000 2.352 204 L HA 0.496 4.837 4.340 0.001 0.000 0.269 204 L C 0.453 177.343 176.870 0.034 0.000 1.034 204 L CA -0.295 54.557 54.840 0.020 0.000 0.806 204 L CB 1.907 43.990 42.059 0.041 0.000 1.244 204 L HN -0.163 nan 8.230 nan 0.000 0.447 205 T N 0.102 114.689 114.554 0.056 0.000 2.853 205 T HA 0.181 4.532 4.350 0.001 0.000 0.311 205 T C -1.218 173.532 174.700 0.083 0.000 1.307 205 T CA -0.522 61.615 62.100 0.062 0.000 1.019 205 T CB 1.959 70.858 68.868 0.052 0.000 1.264 205 T HN 0.632 nan 8.240 nan 0.000 0.497 206 Q N 2.528 122.371 119.800 0.071 0.000 2.314 206 Q HA 0.440 4.780 4.340 0.001 0.000 0.258 206 Q C -0.769 175.266 176.000 0.058 0.000 0.954 206 Q CA -0.496 55.346 55.803 0.065 0.000 0.890 206 Q CB 0.466 29.236 28.738 0.053 0.000 1.210 206 Q HN 0.487 nan 8.270 nan 0.000 0.410 207 I N 3.935 124.535 120.570 0.049 0.000 2.339 207 I HA 0.437 4.608 4.170 0.001 0.000 0.290 207 I C 0.835 176.956 176.117 0.006 0.000 0.994 207 I CA 0.562 61.881 61.300 0.032 0.000 1.191 207 I CB 0.181 38.190 38.000 0.014 0.000 1.343 207 I HN 0.962 nan 8.210 nan 0.000 0.458 208 G N 4.925 113.728 108.800 0.006 0.000 2.698 208 G HA2 -0.045 3.915 3.960 0.001 0.000 0.233 208 G HA3 -0.045 3.915 3.960 0.001 0.000 0.233 208 G C 0.071 174.970 174.900 -0.001 0.000 1.352 208 G CA -0.305 44.795 45.100 -0.000 0.000 0.879 208 G HN 0.981 nan 8.290 nan 0.000 0.567 209 G N -1.686 107.111 108.800 -0.005 0.000 2.641 209 G HA2 0.681 4.641 3.960 0.001 0.000 0.239 209 G HA3 0.681 4.641 3.960 0.001 0.000 0.239 209 G C -0.533 174.349 174.900 -0.031 0.000 1.402 209 G CA -0.614 44.477 45.100 -0.015 0.000 1.046 209 G HN 0.914 nan 8.290 nan 0.000 0.565 210 L N 0.531 121.724 121.223 -0.050 0.000 2.305 210 L HA 0.308 4.649 4.340 0.001 0.000 0.281 210 L C 1.627 178.437 176.870 -0.100 0.000 1.085 210 L CA -0.141 54.645 54.840 -0.089 0.000 0.813 210 L CB 1.449 43.446 42.059 -0.104 0.000 1.157 210 L HN 0.588 nan 8.230 nan 0.000 0.436 211 I N -1.141 119.331 120.570 -0.163 0.000 3.226 211 I HA 0.190 4.360 4.170 0.001 0.000 0.277 211 I C -0.078 175.889 176.117 -0.251 0.000 1.243 211 I CA 0.289 61.485 61.300 -0.174 0.000 1.459 211 I CB 0.017 37.870 38.000 -0.245 0.000 1.093 211 I HN 0.621 nan 8.210 nan 0.000 0.453 212 D N 0.380 120.587 120.400 -0.321 0.000 2.812 212 D HA 0.436 5.077 4.640 0.001 0.000 0.318 212 D C -0.925 175.233 176.300 -0.236 0.000 1.234 212 D CA -0.647 53.169 54.000 -0.306 0.000 0.989 212 D CB 1.532 42.006 40.800 -0.542 0.000 1.442 212 D HN -0.058 nan 8.370 nan 0.000 0.537 213 S N -1.061 114.516 115.700 -0.205 0.000 2.619 213 S HA 0.636 5.107 4.470 0.001 0.000 0.280 213 S C -1.265 173.220 174.600 -0.193 0.000 1.150 213 S CA -0.706 57.385 58.200 -0.182 0.000 0.978 213 S CB 0.341 63.461 63.200 -0.132 0.000 1.041 213 S HN 0.747 nan 8.310 nan 0.000 0.485 214 K N 2.200 122.460 120.400 -0.233 0.000 2.556 214 K HA 0.754 5.074 4.320 0.001 0.000 0.289 214 K C -0.510 175.893 176.600 -0.329 0.000 1.040 214 K CA -1.144 54.992 56.287 -0.252 0.000 0.894 214 K CB 0.829 33.182 32.500 -0.244 0.000 1.547 214 K HN 0.669 nan 8.250 nan 0.000 0.417 215 G N -0.173 108.412 108.800 -0.359 0.000 2.680 215 G HA2 0.595 4.556 3.960 0.001 0.000 0.290 215 G HA3 0.595 4.556 3.960 0.001 0.000 0.290 215 G C -1.889 172.722 174.900 -0.481 0.000 1.355 215 G CA -0.609 44.219 45.100 -0.453 0.000 0.903 215 G HN 0.300 nan 8.290 nan 0.000 0.474 216 Y N -0.274 119.716 120.300 -0.515 0.000 2.320 216 Y HA 0.671 5.222 4.550 0.001 0.000 0.334 216 Y C 0.868 176.294 175.900 -0.790 0.000 1.055 216 Y CA -1.006 56.708 58.100 -0.643 0.000 1.143 216 Y CB 1.905 39.868 38.460 -0.828 0.000 1.193 216 Y HN 0.703 nan 8.280 nan 0.000 0.477 217 G N 1.013 109.725 108.800 -0.146 0.000 2.605 217 G HA2 0.538 4.498 3.960 0.001 0.000 0.296 217 G HA3 0.538 4.498 3.960 0.001 0.000 0.296 217 G C -1.627 173.591 174.900 0.530 0.000 1.304 217 G CA -0.890 44.304 45.100 0.157 0.000 0.941 217 G HN 0.400 nan 8.290 nan 0.000 0.475 218 V N 0.679 120.902 119.914 0.514 0.000 2.508 218 V HA 0.492 4.613 4.120 0.001 0.000 0.281 218 V C 1.218 177.427 176.094 0.191 0.000 1.041 218 V CA 0.256 62.750 62.300 0.323 0.000 1.016 218 V CB 0.918 32.860 31.823 0.199 0.000 0.984 218 V HN 0.895 nan 8.190 nan 0.000 0.478 219 G N 3.554 112.364 108.800 0.016 0.000 2.400 219 G HA2 0.637 4.597 3.960 0.001 0.000 0.301 219 G HA3 0.637 4.597 3.960 0.001 0.000 0.301 219 G C -0.108 174.659 174.900 -0.222 0.000 1.154 219 G CA 0.040 44.974 45.100 -0.276 0.000 0.852 219 G HN 0.862 nan 8.290 nan 0.000 0.511 220 T N -0.291 114.108 114.554 -0.258 0.000 2.896 220 T HA 0.701 5.051 4.350 0.001 0.000 0.297 220 T C -3.162 171.383 174.700 -0.258 0.000 1.108 220 T CA -1.868 60.104 62.100 -0.214 0.000 1.004 220 T CB 2.487 71.285 68.868 -0.118 0.000 1.159 220 T HN 0.242 nan 8.240 nan 0.000 0.499 221 P HA 0.213 nan 4.420 nan 0.000 0.269 221 P C 0.210 177.403 177.300 -0.179 0.000 1.215 221 P CA -0.684 62.233 63.100 -0.305 0.000 0.780 221 P CB 0.240 31.574 31.700 -0.610 0.000 0.898 222 I N 1.880 122.376 120.570 -0.124 0.000 2.906 222 I HA -0.115 4.055 4.170 0.001 0.000 0.301 222 I C 1.778 177.883 176.117 -0.020 0.000 1.221 222 I CA 1.876 63.137 61.300 -0.065 0.000 1.435 222 I CB -1.374 36.600 38.000 -0.042 0.000 1.345 222 I HN 0.831 nan 8.210 nan 0.000 0.558 223 G N 4.580 113.368 108.800 -0.021 0.000 2.176 223 G HA2 -0.259 3.702 3.960 0.001 0.000 0.253 223 G HA3 -0.259 3.702 3.960 0.001 0.000 0.253 223 G C 0.553 175.448 174.900 -0.007 0.000 0.979 223 G CA 0.411 45.508 45.100 -0.004 0.000 0.641 223 G HN 0.777 nan 8.290 nan 0.000 0.530 224 S N 1.477 117.163 115.700 -0.022 0.000 2.552 224 S HA 0.414 4.885 4.470 0.001 0.000 0.289 224 S C 0.158 174.745 174.600 -0.021 0.000 1.304 224 S CA -0.040 58.156 58.200 -0.007 0.000 1.063 224 S CB 1.108 64.305 63.200 -0.006 0.000 0.848 224 S HN 0.229 nan 8.310 nan 0.000 0.499 225 P HA -0.009 nan 4.420 nan 0.000 0.233 225 P C 0.396 177.548 177.300 -0.246 0.000 1.167 225 P CA 0.905 63.899 63.100 -0.176 0.000 0.770 225 P CB -0.068 31.466 31.700 -0.276 0.000 0.837 226 Y N -0.161 120.101 120.300 -0.063 0.000 2.475 226 Y HA 0.049 4.599 4.550 0.001 0.000 0.289 226 Y C 2.829 178.701 175.900 -0.046 0.000 1.121 226 Y CA 0.422 58.479 58.100 -0.073 0.000 1.257 226 Y CB -0.481 37.889 38.460 -0.150 0.000 1.026 226 Y HN -0.180 nan 8.280 nan 0.000 0.555 227 R N 1.046 121.594 120.500 0.079 0.000 2.080 227 R HA -0.187 4.153 4.340 0.001 0.000 0.236 227 R C 1.136 177.473 176.300 0.061 0.000 1.137 227 R CA 2.236 58.372 56.100 0.060 0.000 0.943 227 R CB -0.567 29.750 30.300 0.029 0.000 0.846 227 R HN 0.297 nan 8.270 nan 0.000 0.431 228 D N 0.435 120.855 120.400 0.034 0.000 2.178 228 D HA -0.104 4.537 4.640 0.001 0.000 0.202 228 D C 1.905 178.232 176.300 0.045 0.000 0.974 228 D CA 1.065 55.085 54.000 0.033 0.000 0.841 228 D CB -0.016 40.791 40.800 0.012 0.000 0.953 228 D HN 0.328 nan 8.370 nan 0.000 0.478 229 K N 0.299 120.725 120.400 0.043 0.000 2.097 229 K HA -0.042 4.278 4.320 0.001 0.000 0.205 229 K C 2.114 178.782 176.600 0.113 0.000 1.050 229 K CA 0.486 56.814 56.287 0.069 0.000 0.938 229 K CB 0.215 32.754 32.500 0.065 0.000 0.718 229 K HN 0.106 nan 8.250 nan 0.000 0.442 230 I N 1.244 121.893 120.570 0.131 0.000 2.252 230 I HA -0.227 3.944 4.170 0.001 0.000 0.245 230 I C 2.123 178.314 176.117 0.124 0.000 1.102 230 I CA 1.532 62.916 61.300 0.140 0.000 1.385 230 I CB -1.190 36.888 38.000 0.129 0.000 1.064 230 I HN 0.197 nan 8.210 nan 0.000 0.414 231 T N 1.609 116.228 114.554 0.108 0.000 2.665 231 T HA -0.173 4.177 4.350 0.001 0.000 0.268 231 T C 2.033 176.784 174.700 0.086 0.000 1.035 231 T CA 1.531 63.690 62.100 0.099 0.000 1.151 231 T CB -0.269 68.646 68.868 0.078 0.000 0.862 231 T HN 0.218 nan 8.240 nan 0.000 0.438 232 I N 0.972 121.586 120.570 0.074 0.000 2.252 232 I HA -0.152 4.018 4.170 0.001 0.000 0.245 232 I C 2.820 178.978 176.117 0.068 0.000 1.102 232 I CA 0.998 62.335 61.300 0.062 0.000 1.385 232 I CB -0.406 37.623 38.000 0.050 0.000 1.064 232 I HN 0.189 nan 8.210 nan 0.000 0.414 233 A N 0.988 123.857 122.820 0.082 0.000 1.902 233 A HA -0.180 4.140 4.320 0.001 0.000 0.217 233 A C 2.294 179.926 177.584 0.079 0.000 1.181 233 A CA 1.489 53.574 52.037 0.079 0.000 0.623 233 A CB -0.823 18.235 19.000 0.096 0.000 0.818 233 A HN 0.371 nan 8.150 nan 0.000 0.443 234 I N -0.311 120.319 120.570 0.100 0.000 2.208 234 I HA -0.287 3.883 4.170 0.001 0.000 0.245 234 I C 2.362 178.540 176.117 0.102 0.000 1.097 234 I CA 1.244 62.616 61.300 0.120 0.000 1.363 234 I CB -0.327 37.777 38.000 0.173 0.000 1.051 234 I HN 0.305 nan 8.210 nan 0.000 0.413 235 L N 0.001 121.274 121.223 0.083 0.000 2.083 235 L HA -0.257 4.083 4.340 0.001 0.000 0.209 235 L C 2.681 179.584 176.870 0.055 0.000 1.083 235 L CA 1.382 56.260 54.840 0.064 0.000 0.752 235 L CB -0.650 41.440 42.059 0.051 0.000 0.899 235 L HN 0.369 nan 8.230 nan 0.000 0.433 236 Q N 0.615 120.446 119.800 0.053 0.000 2.030 236 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 236 Q C 2.376 178.404 176.000 0.047 0.000 0.986 236 Q CA 1.706 57.535 55.803 0.044 0.000 0.843 236 Q CB -0.118 28.644 28.738 0.041 0.000 0.904 236 Q HN 0.495 nan 8.270 nan 0.000 0.420 237 L N 0.655 121.910 121.223 0.054 0.000 2.083 237 L HA -0.225 4.116 4.340 0.001 0.000 0.209 237 L C 2.906 179.819 176.870 0.071 0.000 1.083 237 L CA 1.178 56.052 54.840 0.056 0.000 0.752 237 L CB -0.586 41.506 42.059 0.055 0.000 0.899 237 L HN 0.392 nan 8.230 nan 0.000 0.433 238 Q N 0.762 120.611 119.800 0.080 0.000 2.050 238 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 238 Q C 1.956 177.990 176.000 0.056 0.000 0.980 238 Q CA 1.849 57.700 55.803 0.081 0.000 0.840 238 Q CB -0.045 28.739 28.738 0.076 0.000 0.898 238 Q HN 0.564 nan 8.270 nan 0.000 0.424 239 E N 0.058 120.284 120.200 0.044 0.000 2.204 239 E HA -0.148 4.202 4.350 0.001 0.000 0.194 239 E C 1.518 178.135 176.600 0.028 0.000 0.989 239 E CA 0.706 57.124 56.400 0.029 0.000 0.824 239 E CB 0.079 29.794 29.700 0.025 0.000 0.756 239 E HN 0.461 nan 8.360 nan 0.000 0.477 240 E N -0.581 119.641 120.200 0.037 0.000 2.489 240 E HA 0.031 4.381 4.350 0.001 0.000 0.193 240 E C 0.962 177.589 176.600 0.045 0.000 1.057 240 E CA 0.275 56.696 56.400 0.035 0.000 0.866 240 E CB 0.467 30.188 29.700 0.034 0.000 0.916 240 E HN 0.349 nan 8.360 nan 0.000 0.500 241 G N 1.845 110.680 108.800 0.058 0.000 2.148 241 G HA2 -0.359 3.601 3.960 0.001 0.000 0.254 241 G HA3 -0.359 3.601 3.960 0.001 0.000 0.254 241 G C 0.879 175.852 174.900 0.121 0.000 0.981 241 G CA 0.736 45.888 45.100 0.088 0.000 0.670 241 G HN 0.249 nan 8.290 nan 0.000 0.528 242 K N -0.397 120.058 120.400 0.091 0.000 2.116 242 K HA 0.249 4.570 4.320 0.001 0.000 0.203 242 K C 2.537 179.197 176.600 0.098 0.000 1.052 242 K CA 1.103 57.437 56.287 0.078 0.000 0.952 242 K CB -0.139 32.389 32.500 0.046 0.000 0.729 242 K HN 0.445 nan 8.250 nan 0.000 0.446 243 L N 0.070 121.371 121.223 0.129 0.000 2.046 243 L HA -0.204 4.137 4.340 0.001 0.000 0.208 243 L C 2.581 179.586 176.870 0.225 0.000 1.077 243 L CA 1.370 56.322 54.840 0.186 0.000 0.747 243 L CB -0.569 41.625 42.059 0.225 0.000 0.896 243 L HN 0.286 nan 8.230 nan 0.000 0.432 244 H N 0.166 119.297 119.070 0.101 0.000 2.353 244 H HA -0.160 4.396 4.556 0.001 0.000 0.300 244 H C 2.303 177.685 175.328 0.090 0.000 1.090 244 H CA 1.779 57.872 56.048 0.075 0.000 1.327 244 H CB 0.031 29.817 29.762 0.041 0.000 1.383 244 H HN 0.135 nan 8.280 nan 0.000 0.508 245 M N -0.722 118.905 119.600 0.045 0.000 2.159 245 M HA -0.164 4.316 4.480 0.001 0.000 0.263 245 M C 2.300 178.621 176.300 0.035 0.000 1.063 245 M CA 1.714 57.009 55.300 -0.008 0.000 1.110 245 M CB -0.141 32.487 32.600 0.047 0.000 1.374 245 M HN 0.360 nan 8.290 nan 0.000 0.411 246 M N -0.323 119.347 119.600 0.117 0.000 2.117 246 M HA -0.207 4.274 4.480 0.001 0.000 0.262 246 M C 2.226 178.827 176.300 0.503 0.000 1.065 246 M CA 1.634 57.081 55.300 0.245 0.000 1.114 246 M CB -0.425 32.212 32.600 0.061 0.000 1.361 246 M HN 0.140 nan 8.290 nan 0.000 0.408 247 K N 0.499 121.131 120.400 0.387 0.000 2.025 247 K HA -0.233 4.087 4.320 0.001 0.000 0.207 247 K C 1.931 178.676 176.600 0.243 0.000 1.049 247 K CA 1.762 58.187 56.287 0.230 0.000 0.933 247 K CB -0.021 32.352 32.500 -0.211 0.000 0.714 247 K HN 0.085 nan 8.250 nan 0.000 0.438 248 E N 1.406 121.612 120.200 0.010 0.000 2.097 248 E HA -0.247 4.103 4.350 0.001 0.000 0.196 248 E C 1.822 178.483 176.600 0.101 0.000 1.000 248 E CA 1.809 58.212 56.400 0.006 0.000 0.804 248 E CB -0.079 29.533 29.700 -0.148 0.000 0.740 248 E HN 0.297 nan 8.360 nan 0.000 0.454 249 K N -0.963 119.474 120.400 0.062 0.000 2.063 249 K HA -0.168 4.153 4.320 0.001 0.000 0.208 249 K C 1.709 178.201 176.600 -0.180 0.000 1.048 249 K CA 1.772 57.974 56.287 -0.141 0.000 0.928 249 K CB -0.366 31.953 32.500 -0.301 0.000 0.713 249 K HN 0.264 nan 8.250 nan 0.000 0.442 250 W N -1.087 120.404 121.300 0.318 0.000 2.942 250 W HA 0.104 4.765 4.660 0.001 0.000 0.263 250 W C 1.846 178.531 176.519 0.278 0.000 1.296 250 W CA -0.593 56.919 57.345 0.278 0.000 1.504 250 W CB 0.078 29.711 29.460 0.289 0.000 1.096 250 W HN 0.163 nan 8.180 nan 0.000 0.639 251 W N 0.379 121.848 121.300 0.282 0.000 2.588 251 W HA 0.146 4.807 4.660 0.001 0.000 0.277 251 W C 1.019 177.598 176.519 0.100 0.000 1.221 251 W CA -0.034 57.465 57.345 0.256 0.000 1.355 251 W CB -0.327 29.241 29.460 0.179 0.000 1.083 251 W HN -0.412 nan 8.180 nan 0.000 0.581 252 R N 1.368 122.022 120.500 0.257 0.000 2.502 252 R HA 0.148 4.489 4.340 0.001 0.000 0.292 252 R C 0.499 176.815 176.300 0.028 0.000 0.998 252 R CA 0.609 56.776 56.100 0.112 0.000 1.056 252 R CB 0.302 30.641 30.300 0.064 0.000 0.939 252 R HN -0.085 nan 8.270 nan 0.000 0.411 253 G N 1.877 110.672 108.800 -0.009 0.000 2.568 253 G HA2 0.034 3.995 3.960 0.001 0.000 0.293 253 G HA3 0.034 3.995 3.960 0.001 0.000 0.293 253 G C -0.002 174.880 174.900 -0.031 0.000 1.347 253 G CA -0.694 44.373 45.100 -0.055 0.000 1.039 253 G HN 0.711 nan 8.290 nan 0.000 0.523 254 N N 0.165 118.843 118.700 -0.037 0.000 2.521 254 N HA 0.188 4.928 4.740 0.001 0.000 0.188 254 N C 1.018 176.518 175.510 -0.016 0.000 1.146 254 N CA 0.994 54.030 53.050 -0.024 0.000 0.893 254 N CB 0.293 38.765 38.487 -0.024 0.000 0.975 254 N HN 1.083 nan 8.380 nan 0.000 0.451 255 G N -0.247 108.544 108.800 -0.015 0.000 2.697 255 G HA2 -0.157 3.804 3.960 0.001 0.000 0.686 255 G HA3 -0.157 3.804 3.960 0.001 0.000 0.686 255 G C -1.030 173.865 174.900 -0.009 0.000 1.179 255 G CA -0.929 44.167 45.100 -0.007 0.000 0.765 255 G HN 0.222 nan 8.290 nan 0.000 0.649 256 c N 3.026 121.624 118.600 -0.004 0.000 2.379 256 c HA 0.818 5.389 4.570 0.001 0.000 0.323 256 c C -0.561 173.528 174.090 -0.001 0.000 1.262 256 c CA -0.760 55.566 56.329 -0.004 0.000 1.581 256 c CB 0.604 43.113 42.510 -0.002 0.000 2.221 256 c HN 0.967 nan 8.230 nan 0.000 0.497 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 257 P CB 0.000 31.698 31.700 -0.003 0.000 0.726