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 1saw_1_B DATA FIRST_RESID 6 DATA SEQUENCE ASRPLSRFWE WGKNIVCVGR NYAXXXXXXX XXXXSEPVLF LKPSTAYAPE DATA SEQUENCE GSPILMPAYT RNLHHELELG VVMGKRCRAV PEAAAMDYVG GYALCLDMTA DATA SEQUENCE RDVQDECKKK GLPWTLAKSF TASCPVSAFV PKEKIPDPHK LKLWLKVNGE DATA SEQUENCE LRQEGETSSM IFSIPYIISY VSKIITLEEG DIILTGTPKG VGPVKENDEI DATA SEQUENCE EAGIHGLVSM TFKVEKPEY 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.453 177.584 -0.218 0.000 1.274 6 A CA 0.000 51.953 52.037 -0.141 0.000 0.836 6 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 7 S N 0.578 116.137 115.700 -0.234 0.000 2.513 7 S HA 0.667 5.137 4.470 0.001 0.000 0.276 7 S C 0.149 174.489 174.600 -0.435 0.000 1.254 7 S CA 0.861 58.853 58.200 -0.347 0.000 1.053 7 S CB 0.918 63.964 63.200 -0.256 0.000 0.958 7 S HN 1.795 nan 8.310 nan 0.000 0.491 8 R N 2.777 122.820 120.500 -0.761 0.000 2.573 8 R HA 0.844 5.185 4.340 0.001 0.000 0.272 8 R C -3.021 172.937 176.300 -0.569 0.000 1.009 8 R CA -2.176 53.450 56.100 -0.790 0.000 1.059 8 R CB -1.051 28.461 30.300 -1.313 0.000 1.112 8 R HN 0.781 nan 8.270 nan 0.000 0.517 9 P HA 0.263 nan 4.420 nan 0.000 0.279 9 P C 0.367 177.759 177.300 0.153 0.000 1.239 9 P CA -0.531 62.547 63.100 -0.038 0.000 0.789 9 P CB 0.757 32.430 31.700 -0.045 0.000 0.933 10 L N 1.457 122.676 121.223 -0.008 0.000 2.265 10 L HA -0.168 4.173 4.340 0.001 0.000 0.215 10 L C 2.296 178.752 176.870 -0.691 0.000 1.117 10 L CA 1.726 56.350 54.840 -0.360 0.000 0.782 10 L CB -0.755 40.840 42.059 -0.774 0.000 0.914 10 L HN 0.460 nan 8.230 nan 0.000 0.441 11 S N -0.139 115.371 115.700 -0.317 0.000 2.500 11 S HA -0.143 4.327 4.470 0.001 0.000 0.239 11 S C 1.522 175.951 174.600 -0.285 0.000 0.989 11 S CA 0.655 58.844 58.200 -0.019 0.000 0.951 11 S CB -0.197 63.081 63.200 0.129 0.000 0.759 11 S HN 0.482 nan 8.310 nan 0.000 0.523 12 R N 0.107 120.309 120.500 -0.497 0.000 2.690 12 R HA 0.298 4.638 4.340 0.001 0.000 0.419 12 R C 0.671 176.250 176.300 -1.200 0.000 1.090 12 R CA -0.116 55.305 56.100 -1.133 0.000 1.064 12 R CB -0.101 29.857 30.300 -0.569 0.000 1.391 12 R HN 0.593 nan 8.270 nan 0.000 0.586 13 F N -0.004 119.348 119.950 -0.997 0.000 2.202 13 F HA -0.200 4.328 4.527 0.001 0.000 0.301 13 F C 1.715 176.820 175.800 -1.158 0.000 1.082 13 F CA 0.633 57.886 58.000 -1.246 0.000 1.313 13 F CB -0.647 37.841 39.000 -0.853 0.000 1.024 13 F HN 0.176 nan 8.300 nan 0.000 0.495 14 W N 1.672 121.992 121.300 -1.633 0.000 2.421 14 W HA 0.023 4.683 4.660 0.001 0.000 0.270 14 W C 1.553 177.664 176.519 -0.680 0.000 1.233 14 W CA 1.101 57.525 57.345 -1.535 0.000 1.226 14 W CB -1.202 27.270 29.460 -1.646 0.000 1.121 14 W HN 0.137 nan 8.180 nan 0.000 0.579 15 E N 0.169 119.878 120.200 -0.819 0.000 2.107 15 E HA -0.132 4.219 4.350 0.001 0.000 0.191 15 E C 1.855 178.434 176.600 -0.035 0.000 0.982 15 E CA 1.591 57.827 56.400 -0.273 0.000 0.809 15 E CB -0.630 28.925 29.700 -0.242 0.000 0.756 15 E HN 0.699 nan 8.360 nan 0.000 0.459 16 W N 0.350 121.557 121.300 -0.155 0.000 2.741 16 W HA 0.403 5.063 4.660 0.000 0.000 0.317 16 W C 0.466 176.995 176.519 0.017 0.000 1.029 16 W CA -0.157 57.152 57.345 -0.060 0.000 1.511 16 W CB -0.438 28.967 29.460 -0.093 0.000 1.025 16 W HN -0.208 nan 8.180 nan 0.000 0.554 17 G N 2.680 111.244 108.800 -0.394 0.000 2.380 17 G HA2 0.074 4.034 3.960 0.001 0.000 0.242 17 G HA3 0.074 4.034 3.960 0.001 0.000 0.242 17 G C 0.672 175.612 174.900 0.067 0.000 1.298 17 G CA -0.107 44.853 45.100 -0.232 0.000 0.878 17 G HN 0.123 nan 8.290 nan 0.000 0.542 18 K N 1.336 121.783 120.400 0.079 0.000 2.166 18 K HA 0.039 4.359 4.320 0.001 0.000 0.201 18 K C 0.368 176.995 176.600 0.044 0.000 1.052 18 K CA 0.597 56.932 56.287 0.079 0.000 0.969 18 K CB 0.139 32.685 32.500 0.076 0.000 0.761 18 K HN 0.439 nan 8.250 nan 0.000 0.459 19 N N 0.540 119.257 118.700 0.029 0.000 2.240 19 N HA 0.392 5.132 4.740 0.001 0.000 0.302 19 N C -1.072 174.414 175.510 -0.040 0.000 1.106 19 N CA -0.465 52.574 53.050 -0.017 0.000 0.778 19 N CB 2.457 40.932 38.487 -0.020 0.000 1.431 19 N HN -0.081 nan 8.380 nan 0.000 0.479 20 I N 1.158 121.667 120.570 -0.102 0.000 2.466 20 I HA 0.389 4.560 4.170 0.001 0.000 0.289 20 I C -0.661 175.371 176.117 -0.142 0.000 1.026 20 I CA -0.944 60.276 61.300 -0.133 0.000 1.078 20 I CB 2.186 40.035 38.000 -0.251 0.000 1.249 20 I HN -0.005 nan 8.210 nan 0.000 0.429 21 V N 5.003 124.830 119.914 -0.145 0.000 2.540 21 V HA 0.462 4.582 4.120 0.001 0.000 0.302 21 V C -0.433 175.500 176.094 -0.269 0.000 1.035 21 V CA -0.485 61.695 62.300 -0.200 0.000 0.873 21 V CB 1.775 33.514 31.823 -0.140 0.000 0.992 21 V HN 0.836 nan 8.190 nan 0.000 0.428 22 C N 4.112 123.104 119.300 -0.515 0.000 2.561 22 C HA 0.783 5.243 4.460 0.001 0.000 0.319 22 C C 0.155 174.848 174.990 -0.495 0.000 1.198 22 C CA -0.879 57.785 59.018 -0.589 0.000 1.665 22 C CB 1.433 28.583 27.740 -0.983 0.000 2.258 22 C HN 0.619 nan 8.230 nan 0.000 0.493 23 V N 2.315 122.137 119.914 -0.153 0.000 2.612 23 V HA 0.599 4.719 4.120 0.001 0.000 0.301 23 V C 1.082 177.304 176.094 0.213 0.000 1.046 23 V CA 0.574 62.896 62.300 0.036 0.000 0.946 23 V CB 1.568 33.453 31.823 0.102 0.000 1.003 23 V HN 1.170 nan 8.190 nan 0.000 0.459 24 G N 3.206 112.195 108.800 0.314 0.000 2.586 24 G HA2 0.229 4.190 3.960 0.001 0.000 0.199 24 G HA3 0.229 4.190 3.960 0.001 0.000 0.199 24 G C 0.659 175.758 174.900 0.332 0.000 1.614 24 G CA 0.489 45.848 45.100 0.431 0.000 0.921 24 G HN 0.905 nan 8.290 nan 0.000 0.428 25 R N 0.540 121.215 120.500 0.292 0.000 2.205 25 R HA 0.517 4.858 4.340 0.001 0.000 0.342 25 R C 0.134 176.590 176.300 0.260 0.000 1.058 25 R CA -0.111 56.141 56.100 0.252 0.000 0.904 25 R CB -0.247 nan 30.300 nan 0.000 1.089 25 R HN 0.499 nan 8.270 nan 0.000 0.471 26 N N 0.632 119.511 118.700 0.298 0.000 2.238 26 N HA 0.193 4.933 4.740 0.001 0.000 0.235 26 N C -1.518 174.031 175.510 0.065 0.000 1.209 26 N CA 0.041 53.221 53.050 0.216 0.000 0.879 26 N CB 0.320 38.964 38.487 0.262 0.000 1.136 26 N HN 0.678 nan 8.380 nan 0.000 0.517 27 Y N -0.105 120.222 120.300 0.045 0.000 2.665 27 Y HA 0.688 5.239 4.550 0.001 0.000 0.336 27 Y C 0.789 176.692 175.900 0.005 0.000 1.085 27 Y CA -1.022 57.092 58.100 0.023 0.000 1.096 27 Y CB 0.714 39.200 38.460 0.044 0.000 1.301 27 Y HN -0.021 nan 8.280 nan 0.000 0.493 41 E N 2.335 122.594 120.200 0.099 0.000 2.312 41 E HA 0.710 5.060 4.350 0.001 0.000 0.267 41 E C -3.112 173.265 176.600 -0.372 0.000 0.894 41 E CA -2.256 53.967 56.400 -0.295 0.000 0.773 41 E CB 1.921 31.472 29.700 -0.248 0.000 1.241 41 E HN 0.164 nan 8.360 nan 0.000 0.432 42 P HA -0.017 nan 4.420 nan 0.000 0.265 42 P C -0.788 176.443 177.300 -0.115 0.000 1.193 42 P CA -0.129 62.714 63.100 -0.427 0.000 0.765 42 P CB 0.358 31.721 31.700 -0.562 0.000 0.823 43 V N 4.581 124.523 119.914 0.045 0.000 2.572 43 V HA 0.072 4.192 4.120 0.001 0.000 0.291 43 V C 0.626 176.769 176.094 0.082 0.000 1.039 43 V CA 0.247 62.592 62.300 0.075 0.000 1.055 43 V CB -0.093 31.813 31.823 0.138 0.000 0.969 43 V HN 0.312 nan 8.190 nan 0.000 0.482 44 L N 6.322 127.570 121.223 0.042 0.000 2.346 44 L HA 0.748 5.089 4.340 0.001 0.000 0.276 44 L C -0.490 176.386 176.870 0.011 0.000 1.006 44 L CA -0.411 54.421 54.840 -0.014 0.000 0.817 44 L CB 1.585 43.630 42.059 -0.024 0.000 1.272 44 L HN 0.738 nan 8.230 nan 0.000 0.421 45 F N 0.800 120.695 119.950 -0.092 0.000 2.692 45 F HA 0.842 5.370 4.527 0.001 0.000 0.320 45 F C -1.519 174.257 175.800 -0.040 0.000 1.123 45 F CA -1.215 56.724 58.000 -0.102 0.000 0.961 45 F CB 1.359 40.303 39.000 -0.094 0.000 1.383 45 F HN 0.113 nan 8.300 nan 0.000 0.483 46 L N 1.277 122.577 121.223 0.127 0.000 2.341 46 L HA 0.640 4.980 4.340 0.001 0.000 0.267 46 L C -0.814 176.115 176.870 0.098 0.000 1.009 46 L CA -1.048 53.794 54.840 0.002 0.000 0.819 46 L CB 2.351 44.406 42.059 -0.007 0.000 1.323 46 L HN 0.646 nan 8.230 nan 0.000 0.425 47 K N 1.747 122.133 120.400 -0.022 0.000 2.267 47 K HA 0.568 4.888 4.320 0.001 0.000 0.246 47 K C -2.576 173.969 176.600 -0.092 0.000 0.954 47 K CA -1.671 54.588 56.287 -0.048 0.000 0.824 47 K CB 2.193 34.619 32.500 -0.124 0.000 1.167 47 K HN 0.293 nan 8.250 nan 0.000 0.431 48 P HA 0.014 nan 4.420 nan 0.000 0.279 48 P C 0.440 177.665 177.300 -0.124 0.000 1.252 48 P CA -0.368 62.693 63.100 -0.066 0.000 0.811 48 P CB 1.201 32.889 31.700 -0.019 0.000 1.035 49 S N 0.387 116.042 115.700 -0.074 0.000 2.402 49 S HA -0.187 4.283 4.470 0.001 0.000 0.233 49 S C 1.509 176.114 174.600 0.008 0.000 1.030 49 S CA 2.056 60.230 58.200 -0.043 0.000 1.003 49 S CB -2.098 61.151 63.200 0.081 0.000 0.813 49 S HN 0.665 nan 8.310 nan 0.000 0.477 50 T N -0.949 113.615 114.554 0.016 0.000 3.163 50 T HA 0.451 4.801 4.350 0.001 0.000 0.260 50 T C 1.657 176.362 174.700 0.008 0.000 1.156 50 T CA 0.540 62.669 62.100 0.047 0.000 1.072 50 T CB -0.376 68.524 68.868 0.054 0.000 0.937 50 T HN 0.559 nan 8.240 nan 0.000 0.528 51 A N 0.303 123.070 122.820 -0.087 0.000 2.066 51 A HA 0.175 4.495 4.320 0.001 0.000 0.218 51 A C 0.730 178.255 177.584 -0.097 0.000 1.157 51 A CA 0.018 51.967 52.037 -0.146 0.000 0.670 51 A CB -0.858 17.996 19.000 -0.243 0.000 0.804 51 A HN 0.677 nan 8.150 nan 0.000 0.453 52 Y N -0.186 120.092 120.300 -0.036 0.000 2.717 52 Y HA 0.210 4.760 4.550 0.001 0.000 0.330 52 Y C 0.749 176.602 175.900 -0.078 0.000 1.217 52 Y CA 0.238 58.306 58.100 -0.054 0.000 1.506 52 Y CB 0.466 38.928 38.460 0.003 0.000 1.268 52 Y HN 0.259 nan 8.280 nan 0.000 0.561 53 A N 7.202 130.055 122.820 0.056 0.000 2.545 53 A HA 0.412 4.733 4.320 0.001 0.000 0.300 53 A C -2.740 174.812 177.584 -0.053 0.000 1.252 53 A CA -1.800 50.238 52.037 0.003 0.000 0.753 53 A CB 0.324 19.323 19.000 -0.002 0.000 1.144 53 A HN 0.392 nan 8.150 nan 0.000 0.457 54 P HA 0.377 nan 4.420 nan 0.000 0.270 54 P C 0.280 177.446 177.300 -0.223 0.000 1.223 54 P CA 0.294 62.995 63.100 -0.665 0.000 0.785 54 P CB 0.393 31.390 31.700 -1.173 0.000 0.923 55 E N 0.114 120.117 120.200 -0.329 0.000 2.502 55 E HA 0.285 4.635 4.350 0.001 0.000 0.261 55 E C 1.379 177.787 176.600 -0.320 0.000 0.974 55 E CA 0.467 56.566 56.400 -0.503 0.000 0.936 55 E CB -1.163 28.270 29.700 -0.445 0.000 0.926 55 E HN 0.855 nan 8.360 nan 0.000 0.459 56 G N 1.223 109.830 108.800 -0.321 0.000 2.284 56 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 56 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 56 G C 0.799 175.655 174.900 -0.073 0.000 1.009 56 G CA 0.357 45.363 45.100 -0.157 0.000 0.625 56 G HN 1.269 nan 8.290 nan 0.000 0.501 57 S N 3.229 118.916 115.700 -0.022 0.000 2.617 57 S HA 0.687 5.157 4.470 0.001 0.000 0.283 57 S C -2.224 172.469 174.600 0.155 0.000 1.189 57 S CA -0.734 57.503 58.200 0.062 0.000 1.036 57 S CB 2.286 65.529 63.200 0.072 0.000 1.014 57 S HN 0.442 nan 8.310 nan 0.000 0.522 58 P HA 0.327 nan 4.420 nan 0.000 0.282 58 P C -0.706 176.683 177.300 0.150 0.000 1.249 58 P CA -0.521 62.668 63.100 0.148 0.000 0.806 58 P CB 0.471 32.220 31.700 0.083 0.000 0.984 59 I N 3.061 123.720 120.570 0.148 0.000 2.581 59 I HA 0.016 4.186 4.170 0.001 0.000 0.285 59 I C 0.747 176.908 176.117 0.073 0.000 1.129 59 I CA 0.158 61.497 61.300 0.065 0.000 1.397 59 I CB -0.222 37.800 38.000 0.037 0.000 1.399 59 I HN 0.149 nan 8.210 nan 0.000 0.537 60 L N 7.285 128.558 121.223 0.084 0.000 2.334 60 L HA 0.445 4.786 4.340 0.001 0.000 0.277 60 L C 0.038 176.929 176.870 0.034 0.000 1.075 60 L CA -0.333 54.544 54.840 0.061 0.000 0.804 60 L CB 1.400 43.503 42.059 0.072 0.000 1.174 60 L HN 0.603 nan 8.230 nan 0.000 0.438 61 M N 5.935 125.502 119.600 -0.055 0.000 2.129 61 M HA 0.421 4.901 4.480 0.001 0.000 0.348 61 M C -2.353 173.767 176.300 -0.300 0.000 1.116 61 M CA -1.668 53.530 55.300 -0.171 0.000 1.022 61 M CB 1.516 34.040 32.600 -0.128 0.000 1.599 61 M HN 0.220 nan 8.290 nan 0.000 0.449 62 P HA 0.140 nan 4.420 nan 0.000 0.271 62 P C -0.321 176.601 177.300 -0.630 0.000 1.216 62 P CA -0.035 62.615 63.100 -0.749 0.000 0.776 62 P CB 0.910 31.719 31.700 -1.484 0.000 0.881 63 A N 3.215 125.805 122.820 -0.384 0.000 2.070 63 A HA -0.182 4.139 4.320 0.001 0.000 0.220 63 A C 1.513 179.000 177.584 -0.161 0.000 1.159 63 A CA 1.151 53.070 52.037 -0.196 0.000 0.656 63 A CB -1.413 17.550 19.000 -0.062 0.000 0.800 63 A HN 0.715 nan 8.150 nan 0.000 0.453 64 Y N -2.405 117.821 120.300 -0.122 0.000 2.466 64 Y HA 0.444 4.994 4.550 0.001 0.000 0.272 64 Y C 0.793 176.618 175.900 -0.125 0.000 1.169 64 Y CA 0.141 58.177 58.100 -0.107 0.000 1.285 64 Y CB -0.863 37.539 38.460 -0.096 0.000 1.078 64 Y HN 0.018 nan 8.280 nan 0.000 0.523 65 T N 0.812 115.188 114.554 -0.297 0.000 2.888 65 T HA 0.685 5.036 4.350 0.001 0.000 0.284 65 T C 0.532 175.138 174.700 -0.156 0.000 1.017 65 T CA -0.038 61.937 62.100 -0.208 0.000 1.022 65 T CB 1.298 69.963 68.868 -0.339 0.000 1.013 65 T HN 0.440 nan 8.240 nan 0.000 0.465 66 R N 2.339 122.775 120.500 -0.106 0.000 2.600 66 R HA 0.429 4.769 4.340 0.001 0.000 0.392 66 R C 0.328 176.586 176.300 -0.070 0.000 1.032 66 R CA -0.081 55.972 56.100 -0.078 0.000 1.139 66 R CB -0.826 29.443 30.300 -0.053 0.000 1.400 66 R HN 0.785 nan 8.270 nan 0.000 0.566 67 N N 0.365 119.007 118.700 -0.097 0.000 2.679 67 N HA 0.113 4.853 4.740 0.001 0.000 0.240 67 N C -1.496 173.937 175.510 -0.129 0.000 1.537 67 N CA -0.302 52.691 53.050 -0.094 0.000 0.793 67 N CB 0.535 38.938 38.487 -0.140 0.000 1.391 67 N HN 0.173 nan 8.380 nan 0.000 0.524 68 L N 2.744 123.935 121.223 -0.053 0.000 2.283 68 L HA 0.349 4.689 4.340 0.001 0.000 0.287 68 L C -0.357 176.581 176.870 0.113 0.000 1.073 68 L CA 0.048 54.878 54.840 -0.017 0.000 0.822 68 L CB -0.113 41.926 42.059 -0.033 0.000 1.186 68 L HN 0.318 nan 8.230 nan 0.000 0.436 69 H N 2.737 121.766 119.070 -0.068 0.000 2.488 69 H HA 0.369 4.925 4.556 0.001 0.000 0.347 69 H C -0.647 174.621 175.328 -0.100 0.000 1.174 69 H CA -0.793 55.158 56.048 -0.162 0.000 1.307 69 H CB 0.965 30.614 29.762 -0.188 0.000 1.517 69 H HN 0.759 nan 8.280 nan 0.000 0.554 70 H N -0.930 118.190 119.070 0.083 0.000 2.483 70 H HA 0.425 4.982 4.556 0.001 0.000 0.338 70 H C -0.854 174.482 175.328 0.014 0.000 1.152 70 H CA -0.916 55.146 56.048 0.023 0.000 1.264 70 H CB 1.023 30.775 29.762 -0.017 0.000 1.510 70 H HN 0.528 nan 8.280 nan 0.000 0.530 71 E N 1.678 121.981 120.200 0.172 0.000 2.361 71 E HA 0.161 4.511 4.350 0.001 0.000 0.270 71 E C -1.355 175.275 176.600 0.051 0.000 0.911 71 E CA -0.864 55.602 56.400 0.109 0.000 0.818 71 E CB 2.258 32.011 29.700 0.089 0.000 1.332 71 E HN 0.449 nan 8.360 nan 0.000 0.402 72 L N 3.554 124.783 121.223 0.010 0.000 2.361 72 L HA 0.242 4.583 4.340 0.001 0.000 0.278 72 L C -0.624 176.203 176.870 -0.071 0.000 1.113 72 L CA 0.698 55.501 54.840 -0.063 0.000 0.849 72 L CB 0.197 42.192 42.059 -0.108 0.000 1.155 72 L HN 0.431 nan 8.230 nan 0.000 0.452 73 E N 4.657 124.836 120.200 -0.035 0.000 2.331 73 E HA 0.275 4.626 4.350 0.001 0.000 0.275 73 E C -1.541 175.083 176.600 0.039 0.000 0.895 73 E CA -1.142 55.268 56.400 0.016 0.000 0.753 73 E CB 2.427 32.160 29.700 0.056 0.000 1.216 73 E HN 0.455 nan 8.360 nan 0.000 0.434 74 L N 1.804 123.076 121.223 0.082 0.000 2.360 74 L HA 0.419 4.759 4.340 0.001 0.000 0.276 74 L C 0.107 177.052 176.870 0.125 0.000 1.121 74 L CA 0.470 55.365 54.840 0.092 0.000 0.845 74 L CB 0.706 42.818 42.059 0.089 0.000 1.143 74 L HN 0.656 nan 8.230 nan 0.000 0.452 75 G N 4.169 113.051 108.800 0.136 0.000 2.437 75 G HA2 0.585 4.546 3.960 0.001 0.000 0.319 75 G HA3 0.585 4.546 3.960 0.001 0.000 0.319 75 G C -1.420 173.567 174.900 0.144 0.000 1.158 75 G CA -0.534 44.642 45.100 0.128 0.000 0.899 75 G HN 0.540 nan 8.290 nan 0.000 0.502 76 V N 1.452 121.388 119.914 0.037 0.000 2.419 76 V HA 0.236 4.356 4.120 0.001 0.000 0.287 76 V C -0.172 175.808 176.094 -0.190 0.000 1.017 76 V CA -0.652 61.592 62.300 -0.093 0.000 0.844 76 V CB 1.401 33.209 31.823 -0.026 0.000 1.011 76 V HN 0.555 nan 8.190 nan 0.000 0.429 77 V N 5.781 125.515 119.914 -0.299 0.000 2.432 77 V HA 0.380 4.500 4.120 0.001 0.000 0.271 77 V C 0.447 176.412 176.094 -0.215 0.000 1.046 77 V CA -0.439 61.663 62.300 -0.330 0.000 0.945 77 V CB 1.274 32.783 31.823 -0.525 0.000 0.992 77 V HN 0.698 nan 8.190 nan 0.000 0.471 78 M N 3.705 123.218 119.600 -0.146 0.000 2.235 78 M HA 0.319 4.800 4.480 0.001 0.000 0.351 78 M C 1.235 177.523 176.300 -0.020 0.000 1.178 78 M CA -0.191 55.075 55.300 -0.057 0.000 1.143 78 M CB 0.596 33.190 32.600 -0.012 0.000 1.530 78 M HN 0.713 nan 8.290 nan 0.000 0.461 79 G N 1.581 110.390 108.800 0.015 0.000 3.044 79 G HA2 0.114 4.075 3.960 0.001 0.000 0.223 79 G HA3 0.114 4.075 3.960 0.001 0.000 0.223 79 G C 0.398 175.321 174.900 0.039 0.000 1.123 79 G CA -0.031 45.088 45.100 0.031 0.000 0.765 79 G HN 0.584 nan 8.290 nan 0.000 0.546 80 K N 0.249 120.687 120.400 0.063 0.000 2.543 80 K HA 0.344 4.664 4.320 0.001 0.000 0.255 80 K C -0.553 176.147 176.600 0.168 0.000 0.934 80 K CA -0.952 55.374 56.287 0.064 0.000 0.810 80 K CB 1.931 34.391 32.500 -0.068 0.000 1.315 80 K HN 0.044 nan 8.250 nan 0.000 0.433 81 R N 2.298 122.876 120.500 0.130 0.000 2.481 81 R HA -0.079 4.262 4.340 0.001 0.000 0.291 81 R C -1.027 175.398 176.300 0.209 0.000 0.934 81 R CA 0.651 56.828 56.100 0.128 0.000 1.116 81 R CB 0.057 30.408 30.300 0.085 0.000 0.895 81 R HN 0.534 nan 8.270 nan 0.000 0.410 82 C N 7.063 126.417 119.300 0.090 0.000 2.653 82 C HA 0.399 4.859 4.460 0.001 0.000 0.291 82 C C -0.495 174.408 174.990 -0.145 0.000 1.064 82 C CA -0.719 58.254 59.018 -0.075 0.000 1.469 82 C CB -0.179 27.504 27.740 -0.095 0.000 1.861 82 C HN 0.931 nan 8.230 nan 0.000 0.434 83 R N 4.533 124.949 120.500 -0.141 0.000 2.275 83 R HA 0.541 4.882 4.340 0.001 0.000 0.326 83 R C 0.520 176.729 176.300 -0.153 0.000 0.973 83 R CA 0.589 56.618 56.100 -0.117 0.000 0.854 83 R CB 0.906 31.171 30.300 -0.058 0.000 1.156 83 R HN 1.314 nan 8.270 nan 0.000 0.487 84 A N 2.915 125.634 122.820 -0.169 0.000 2.416 84 A HA -0.165 4.155 4.320 0.001 0.000 0.293 84 A C 0.097 177.577 177.584 -0.173 0.000 1.452 84 A CA 0.919 52.860 52.037 -0.160 0.000 0.738 84 A CB -2.190 16.740 19.000 -0.116 0.000 1.123 84 A HN 0.738 nan 8.150 nan 0.000 0.389 85 V N -1.437 118.329 119.914 -0.247 0.000 2.743 85 V HA 0.861 4.981 4.120 0.001 0.000 0.301 85 V C -1.426 174.574 176.094 -0.157 0.000 1.057 85 V CA -1.818 60.328 62.300 -0.258 0.000 1.006 85 V CB 1.272 32.783 31.823 -0.521 0.000 1.024 85 V HN 0.552 nan 8.190 nan 0.000 0.473 86 P HA 0.194 nan 4.420 nan 0.000 0.274 86 P C 0.516 177.807 177.300 -0.015 0.000 1.237 86 P CA -0.180 62.898 63.100 -0.036 0.000 0.793 86 P CB 1.135 32.834 31.700 -0.001 0.000 0.977 87 E N 1.436 121.648 120.200 0.020 0.000 2.118 87 E HA -0.200 4.151 4.350 0.001 0.000 0.195 87 E C 1.729 178.376 176.600 0.078 0.000 0.992 87 E CA 1.444 57.882 56.400 0.062 0.000 0.804 87 E CB -0.273 29.504 29.700 0.129 0.000 0.741 87 E HN 0.519 nan 8.360 nan 0.000 0.458 88 A N 0.462 123.325 122.820 0.071 0.000 2.066 88 A HA 0.047 4.367 4.320 0.001 0.000 0.218 88 A C 2.068 179.704 177.584 0.086 0.000 1.157 88 A CA 1.348 53.430 52.037 0.075 0.000 0.670 88 A CB -0.137 18.901 19.000 0.062 0.000 0.804 88 A HN 0.314 nan 8.150 nan 0.000 0.453 89 A N -1.069 121.807 122.820 0.095 0.000 2.303 89 A HA 0.576 4.896 4.320 0.001 0.000 0.217 89 A C 2.106 179.821 177.584 0.219 0.000 1.205 89 A CA 1.010 53.140 52.037 0.154 0.000 0.875 89 A CB -0.475 18.636 19.000 0.185 0.000 0.910 89 A HN 0.774 nan 8.150 nan 0.000 0.501 90 A N 0.062 122.961 122.820 0.132 0.000 1.908 90 A HA -0.170 4.150 4.320 0.001 0.000 0.218 90 A C 1.997 179.698 177.584 0.194 0.000 1.181 90 A CA 1.933 54.039 52.037 0.115 0.000 0.627 90 A CB -0.467 18.566 19.000 0.056 0.000 0.818 90 A HN 0.395 nan 8.150 nan 0.000 0.445 91 M N -0.197 119.496 119.600 0.154 0.000 2.374 91 M HA -0.082 4.399 4.480 0.001 0.000 0.264 91 M C 1.389 177.754 176.300 0.109 0.000 1.067 91 M CA 0.918 56.292 55.300 0.125 0.000 1.103 91 M CB -1.330 31.336 32.600 0.110 0.000 1.402 91 M HN 0.398 nan 8.290 nan 0.000 0.444 92 D N -0.597 119.880 120.400 0.128 0.000 2.264 92 D HA -0.132 4.508 4.640 0.001 0.000 0.208 92 D C 1.052 177.290 176.300 -0.104 0.000 0.966 92 D CA 0.974 54.976 54.000 0.003 0.000 0.864 92 D CB 0.141 40.911 40.800 -0.049 0.000 0.933 92 D HN 0.383 nan 8.370 nan 0.000 0.499 93 Y N -0.349 119.947 120.300 -0.007 0.000 2.466 93 Y HA 0.147 4.698 4.550 0.001 0.000 0.272 93 Y C 0.556 176.433 175.900 -0.037 0.000 1.169 93 Y CA -0.181 57.908 58.100 -0.017 0.000 1.285 93 Y CB 0.554 39.002 38.460 -0.019 0.000 1.078 93 Y HN -0.284 nan 8.280 nan 0.000 0.523 94 V N 0.125 120.074 119.914 0.058 0.000 2.465 94 V HA 0.303 4.424 4.120 0.001 0.000 0.279 94 V C 1.164 177.225 176.094 -0.054 0.000 1.045 94 V CA 0.251 62.522 62.300 -0.048 0.000 0.938 94 V CB 1.214 32.968 31.823 -0.115 0.000 0.986 94 V HN 0.439 nan 8.190 nan 0.000 0.467 95 G N 2.463 111.229 108.800 -0.056 0.000 2.545 95 G HA2 0.553 4.513 3.960 0.001 0.000 0.212 95 G HA3 0.553 4.513 3.960 0.001 0.000 0.212 95 G C 0.508 175.489 174.900 0.134 0.000 1.144 95 G CA 0.709 45.838 45.100 0.049 0.000 0.813 95 G HN 1.206 nan 8.290 nan 0.000 0.531 96 G N -1.591 107.161 108.800 -0.079 0.000 2.360 96 G HA2 0.437 4.397 3.960 0.001 0.000 0.276 96 G HA3 0.437 4.397 3.960 0.001 0.000 0.276 96 G C -1.994 172.546 174.900 -0.600 0.000 1.256 96 G CA -0.896 44.046 45.100 -0.263 0.000 0.890 96 G HN 0.113 nan 8.290 nan 0.000 0.486 97 Y N -0.602 119.580 120.300 -0.198 0.000 2.588 97 Y HA 0.806 5.356 4.550 0.001 0.000 0.343 97 Y C 0.351 176.214 175.900 -0.061 0.000 1.065 97 Y CA -0.219 57.814 58.100 -0.111 0.000 1.038 97 Y CB 2.490 40.888 38.460 -0.105 0.000 1.297 97 Y HN 1.181 nan 8.280 nan 0.000 0.467 98 A N 1.379 124.315 122.820 0.194 0.000 2.549 98 A HA 0.683 5.003 4.320 0.001 0.000 0.297 98 A C -2.288 175.401 177.584 0.175 0.000 1.061 98 A CA -0.684 51.498 52.037 0.241 0.000 0.690 98 A CB 1.508 20.787 19.000 0.465 0.000 1.287 98 A HN 0.678 nan 8.150 nan 0.000 0.402 99 L N 1.598 122.891 121.223 0.118 0.000 2.305 99 L HA 0.649 4.990 4.340 0.001 0.000 0.281 99 L C -0.420 176.486 176.870 0.060 0.000 1.085 99 L CA 0.203 55.070 54.840 0.045 0.000 0.813 99 L CB 0.278 42.310 42.059 -0.045 0.000 1.157 99 L HN 0.767 nan 8.230 nan 0.000 0.436 100 C N 4.166 123.490 119.300 0.040 0.000 2.913 100 C HA 0.638 5.098 4.460 0.001 0.000 0.322 100 C C -0.395 174.572 174.990 -0.040 0.000 1.292 100 C CA -1.359 57.670 59.018 0.020 0.000 1.649 100 C CB 1.574 29.359 27.740 0.075 0.000 2.139 100 C HN 0.683 nan 8.230 nan 0.000 0.475 101 L N 1.544 122.713 121.223 -0.089 0.000 2.325 101 L HA 0.356 4.697 4.340 0.001 0.000 0.281 101 L C -0.652 176.186 176.870 -0.053 0.000 1.004 101 L CA -0.013 54.779 54.840 -0.080 0.000 0.823 101 L CB 1.243 43.217 42.059 -0.141 0.000 1.236 101 L HN 0.665 nan 8.230 nan 0.000 0.415 102 D N 4.916 125.321 120.400 0.008 0.000 2.558 102 D HA 0.154 4.794 4.640 0.001 0.000 0.221 102 D C 0.094 176.418 176.300 0.040 0.000 1.143 102 D CA -0.395 53.629 54.000 0.040 0.000 1.010 102 D CB 0.431 41.308 40.800 0.129 0.000 1.068 102 D HN 0.153 nan 8.370 nan 0.000 0.511 103 M N 1.726 121.316 119.600 -0.016 0.000 2.252 103 M HA 0.135 4.616 4.480 0.001 0.000 0.348 103 M C 0.042 176.409 176.300 0.112 0.000 1.334 103 M CA 0.458 55.792 55.300 0.056 0.000 1.071 103 M CB 0.380 33.020 32.600 0.067 0.000 1.763 103 M HN 0.127 nan 8.290 nan 0.000 0.452 104 T N 2.453 117.115 114.554 0.180 0.000 2.937 104 T HA 0.553 4.903 4.350 0.001 0.000 0.297 104 T C -0.142 174.610 174.700 0.087 0.000 0.991 104 T CA -0.733 61.453 62.100 0.143 0.000 0.990 104 T CB 1.466 70.346 68.868 0.020 0.000 0.991 104 T HN 0.658 nan 8.240 nan 0.000 0.440 105 A N 3.016 125.912 122.820 0.126 0.000 2.655 105 A HA 0.293 4.614 4.320 0.001 0.000 0.297 105 A C 1.661 179.158 177.584 -0.145 0.000 1.461 105 A CA -0.168 51.832 52.037 -0.061 0.000 1.146 105 A CB -0.161 18.805 19.000 -0.058 0.000 1.108 105 A HN 0.768 nan 8.150 nan 0.000 0.550 106 R N 2.069 122.395 120.500 -0.290 0.000 2.075 106 R HA -0.143 4.197 4.340 0.001 0.000 0.232 106 R C 1.565 177.707 176.300 -0.264 0.000 1.126 106 R CA 2.252 58.129 56.100 -0.372 0.000 0.963 106 R CB -0.181 29.695 30.300 -0.708 0.000 0.858 106 R HN 0.836 nan 8.270 nan 0.000 0.435 107 D N -0.620 119.653 120.400 -0.213 0.000 2.123 107 D HA -0.140 4.501 4.640 0.001 0.000 0.196 107 D C 1.715 177.950 176.300 -0.108 0.000 0.992 107 D CA 1.335 55.252 54.000 -0.138 0.000 0.833 107 D CB -0.660 40.079 40.800 -0.102 0.000 0.954 107 D HN 0.180 nan 8.370 nan 0.000 0.455 108 V N 0.435 120.299 119.914 -0.085 0.000 2.548 108 V HA -0.204 3.917 4.120 0.001 0.000 0.249 108 V C 2.791 178.807 176.094 -0.130 0.000 1.055 108 V CA 1.629 63.894 62.300 -0.058 0.000 1.065 108 V CB -0.739 31.110 31.823 0.044 0.000 0.681 108 V HN 0.245 nan 8.190 nan 0.000 0.462 109 Q N -0.174 119.502 119.800 -0.206 0.000 2.084 109 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 109 Q C 1.989 177.792 176.000 -0.329 0.000 0.978 109 Q CA 1.897 57.480 55.803 -0.366 0.000 0.844 109 Q CB -0.074 28.378 28.738 -0.477 0.000 0.898 109 Q HN 0.622 nan 8.270 nan 0.000 0.426 110 D N 0.284 120.545 120.400 -0.232 0.000 2.123 110 D HA -0.193 4.447 4.640 0.001 0.000 0.196 110 D C 1.750 177.979 176.300 -0.120 0.000 0.992 110 D CA 1.333 55.233 54.000 -0.166 0.000 0.833 110 D CB -0.139 40.586 40.800 -0.125 0.000 0.954 110 D HN 0.276 nan 8.370 nan 0.000 0.455 111 E N 0.294 120.432 120.200 -0.105 0.000 2.077 111 E HA -0.123 4.228 4.350 0.001 0.000 0.193 111 E C 2.112 178.678 176.600 -0.057 0.000 0.989 111 E CA 0.854 57.213 56.400 -0.069 0.000 0.800 111 E CB -0.283 29.380 29.700 -0.062 0.000 0.746 111 E HN 0.212 nan 8.360 nan 0.000 0.452 112 C N 0.677 119.929 119.300 -0.081 0.000 2.413 112 C HA -0.109 4.351 4.460 0.001 0.000 0.278 112 C C 2.415 177.420 174.990 0.026 0.000 1.224 112 C CA 1.149 60.151 59.018 -0.027 0.000 1.732 112 C CB -0.824 26.883 27.740 -0.054 0.000 2.050 112 C HN 0.471 nan 8.230 nan 0.000 0.463 113 K N 0.816 121.196 120.400 -0.034 0.000 2.059 113 K HA -0.218 4.102 4.320 0.001 0.000 0.212 113 K C 2.113 178.739 176.600 0.045 0.000 1.050 113 K CA 1.589 57.906 56.287 0.050 0.000 0.927 113 K CB -0.233 32.248 32.500 -0.032 0.000 0.714 113 K HN 0.526 nan 8.250 nan 0.000 0.447 114 K N 0.648 121.049 120.400 0.002 0.000 2.057 114 K HA -0.095 4.226 4.320 0.001 0.000 0.207 114 K C 1.708 178.317 176.600 0.015 0.000 1.049 114 K CA 1.046 57.335 56.287 0.004 0.000 0.931 114 K CB 0.106 32.598 32.500 -0.014 0.000 0.714 114 K HN 0.038 nan 8.250 nan 0.000 0.440 115 K N -0.454 119.956 120.400 0.016 0.000 2.444 115 K HA 0.050 4.371 4.320 0.001 0.000 0.193 115 K C 0.752 177.372 176.600 0.034 0.000 1.024 115 K CA 0.635 56.932 56.287 0.018 0.000 1.077 115 K CB 0.713 33.218 32.500 0.008 0.000 0.833 115 K HN 0.370 nan 8.250 nan 0.000 0.517 116 G N 2.260 111.094 108.800 0.057 0.000 2.273 116 G HA2 -0.263 3.698 3.960 0.001 0.000 0.280 116 G HA3 -0.263 3.698 3.960 0.001 0.000 0.280 116 G C -0.037 174.909 174.900 0.076 0.000 1.047 116 G CA 0.198 45.342 45.100 0.073 0.000 0.869 116 G HN 0.205 nan 8.290 nan 0.000 0.502 117 L N -0.408 120.872 121.223 0.095 0.000 2.358 117 L HA 0.534 4.874 4.340 0.001 0.000 0.268 117 L C -1.558 175.406 176.870 0.157 0.000 1.032 117 L CA -2.539 52.353 54.840 0.088 0.000 0.805 117 L CB 1.116 43.208 42.059 0.055 0.000 1.253 117 L HN -0.094 nan 8.230 nan 0.000 0.452 118 P HA -0.078 nan 4.420 nan 0.000 0.268 118 P C -0.510 176.959 177.300 0.280 0.000 1.208 118 P CA -0.071 63.111 63.100 0.137 0.000 0.777 118 P CB 0.267 32.008 31.700 0.068 0.000 0.875 119 W N 0.779 122.050 121.300 -0.049 0.000 3.292 119 W HA 0.050 4.711 4.660 0.001 0.000 0.263 119 W C 1.566 178.051 176.519 -0.057 0.000 1.318 119 W CA 0.297 57.583 57.345 -0.098 0.000 1.663 119 W CB -1.652 27.668 29.460 -0.232 0.000 1.114 119 W HN 0.281 nan 8.180 nan 0.000 0.706 120 T N 0.640 115.308 114.554 0.190 0.000 2.684 120 T HA -0.178 4.173 4.350 0.001 0.000 0.267 120 T C 1.989 176.792 174.700 0.172 0.000 1.036 120 T CA 0.950 63.140 62.100 0.150 0.000 1.148 120 T CB -0.344 68.585 68.868 0.103 0.000 0.863 120 T HN -0.010 nan 8.240 nan 0.000 0.436 121 L N 0.630 121.929 121.223 0.127 0.000 2.275 121 L HA 0.014 4.355 4.340 0.001 0.000 0.215 121 L C 2.833 179.904 176.870 0.335 0.000 1.119 121 L CA 1.284 56.213 54.840 0.149 0.000 0.790 121 L CB -1.122 40.854 42.059 -0.138 0.000 0.919 121 L HN 0.294 nan 8.230 nan 0.000 0.443 122 A N -0.953 121.991 122.820 0.207 0.000 1.975 122 A HA -0.061 4.260 4.320 0.001 0.000 0.215 122 A C 2.134 179.876 177.584 0.263 0.000 1.170 122 A CA 0.884 53.026 52.037 0.174 0.000 0.656 122 A CB 0.099 19.049 19.000 -0.083 0.000 0.821 122 A HN 0.173 nan 8.150 nan 0.000 0.449 123 K N -0.996 119.501 120.400 0.161 0.000 2.481 123 K HA 0.250 4.570 4.320 0.001 0.000 0.210 123 K C 0.272 176.828 176.600 -0.074 0.000 1.161 123 K CA 0.481 56.784 56.287 0.027 0.000 1.023 123 K CB 0.976 33.447 32.500 -0.048 0.000 0.971 123 K HN 0.320 nan 8.250 nan 0.000 0.577 124 S N 0.995 116.682 115.700 -0.022 0.000 2.846 124 S HA 0.213 4.683 4.470 0.001 0.000 0.249 124 S C 0.177 174.758 174.600 -0.033 0.000 1.028 124 S CA -0.708 57.467 58.200 -0.042 0.000 1.043 124 S CB -0.095 63.152 63.200 0.078 0.000 0.990 124 S HN 0.226 nan 8.310 nan 0.000 0.564 125 F N 1.417 121.418 119.950 0.084 0.000 2.426 125 F HA 0.539 5.067 4.527 0.001 0.000 0.309 125 F C 0.752 176.576 175.800 0.041 0.000 1.246 125 F CA -0.829 57.219 58.000 0.081 0.000 1.229 125 F CB -0.819 38.239 39.000 0.097 0.000 1.255 125 F HN -0.251 nan 8.300 nan 0.000 0.558 126 T N 1.039 115.754 114.554 0.269 0.000 2.928 126 T HA 0.344 4.695 4.350 0.001 0.000 0.305 126 T C 0.682 175.469 174.700 0.145 0.000 1.035 126 T CA 0.887 63.075 62.100 0.147 0.000 1.145 126 T CB 0.487 69.441 68.868 0.143 0.000 0.963 126 T HN 1.430 nan 8.240 nan 0.000 0.545 127 A N 2.584 125.431 122.820 0.045 0.000 2.826 127 A HA -0.198 4.122 4.320 0.001 0.000 0.274 127 A C 1.613 179.158 177.584 -0.065 0.000 1.443 127 A CA 1.091 53.138 52.037 0.016 0.000 0.833 127 A CB -2.372 16.669 19.000 0.069 0.000 1.023 127 A HN 1.264 nan 8.150 nan 0.000 0.600 128 S N -2.584 112.958 115.700 -0.263 0.000 2.605 128 S HA 0.330 4.801 4.470 0.001 0.000 0.217 128 S C 0.499 174.905 174.600 -0.323 0.000 0.958 128 S CA 0.440 58.321 58.200 -0.531 0.000 0.919 128 S CB -0.101 62.266 63.200 -1.390 0.000 0.780 128 S HN 1.687 nan 8.310 nan 0.000 0.507 129 C N 3.131 122.297 119.300 -0.223 0.000 3.328 129 C HA 0.553 5.013 4.460 0.001 0.000 0.230 129 C C -3.028 171.880 174.990 -0.136 0.000 1.232 129 C CA -2.365 56.557 59.018 -0.160 0.000 1.431 129 C CB -0.507 27.131 27.740 -0.170 0.000 1.818 129 C HN 0.284 nan 8.230 nan 0.000 0.484 130 P HA 0.174 nan 4.420 nan 0.000 0.266 130 P C -0.584 176.541 177.300 -0.292 0.000 1.195 130 P CA 0.510 63.251 63.100 -0.600 0.000 0.768 130 P CB 0.812 31.743 31.700 -1.282 0.000 0.838 131 V N 2.440 122.289 119.914 -0.109 0.000 2.808 131 V HA 0.482 4.602 4.120 0.001 0.000 0.308 131 V C -0.060 176.046 176.094 0.021 0.000 1.099 131 V CA -0.422 61.886 62.300 0.014 0.000 0.920 131 V CB 2.156 33.989 31.823 0.016 0.000 1.014 131 V HN 0.712 nan 8.190 nan 0.000 0.425 132 S N 5.957 121.708 115.700 0.086 0.000 2.661 132 S HA 0.807 5.278 4.470 0.001 0.000 0.265 132 S C 0.490 175.136 174.600 0.076 0.000 1.225 132 S CA 0.063 58.301 58.200 0.063 0.000 0.986 132 S CB 1.367 64.614 63.200 0.078 0.000 1.008 132 S HN 2.022 nan 8.310 nan 0.000 0.565 133 A N 0.538 123.423 122.820 0.109 0.000 2.466 133 A HA 0.397 4.718 4.320 0.001 0.000 0.238 133 A C -0.092 177.748 177.584 0.426 0.000 1.074 133 A CA -0.423 51.784 52.037 0.284 0.000 0.774 133 A CB -0.608 18.516 19.000 0.208 0.000 1.015 133 A HN 0.865 nan 8.150 nan 0.000 0.498 134 F N 2.558 122.772 119.950 0.441 0.000 2.529 134 F HA 0.404 4.931 4.527 0.001 0.000 0.365 134 F C -0.003 175.934 175.800 0.228 0.000 1.102 134 F CA 0.031 58.269 58.000 0.396 0.000 1.271 134 F CB 0.606 39.856 39.000 0.415 0.000 1.120 134 F HN 0.242 nan 8.300 nan 0.000 0.579 135 V N 8.497 128.064 119.914 -0.579 0.000 2.357 135 V HA 0.306 4.427 4.120 0.001 0.000 0.284 135 V C -2.086 173.435 176.094 -0.956 0.000 1.018 135 V CA -1.990 60.002 62.300 -0.514 0.000 0.841 135 V CB 1.112 32.833 31.823 -0.170 0.000 0.991 135 V HN 0.674 nan 8.190 nan 0.000 0.437 136 P HA 0.043 nan 4.420 nan 0.000 0.268 136 P C 0.842 178.073 177.300 -0.116 0.000 1.208 136 P CA -0.060 62.828 63.100 -0.352 0.000 0.777 136 P CB 0.772 32.444 31.700 -0.046 0.000 0.875 137 K N 2.525 122.926 120.400 0.000 0.000 2.152 137 K HA -0.231 4.090 4.320 0.001 0.000 0.206 137 K C 2.039 178.694 176.600 0.091 0.000 1.048 137 K CA 2.100 58.449 56.287 0.103 0.000 0.933 137 K CB -0.363 32.179 32.500 0.070 0.000 0.721 137 K HN 0.515 nan 8.250 nan 0.000 0.447 138 E N 1.746 121.976 120.200 0.051 0.000 2.160 138 E HA -0.197 4.153 4.350 0.001 0.000 0.195 138 E C 1.690 178.306 176.600 0.026 0.000 0.991 138 E CA 1.553 57.976 56.400 0.039 0.000 0.810 138 E CB -0.462 29.258 29.700 0.034 0.000 0.742 138 E HN 0.371 nan 8.360 nan 0.000 0.466 139 K N -1.168 119.239 120.400 0.013 0.000 2.439 139 K HA 0.153 4.474 4.320 0.001 0.000 0.197 139 K C 0.317 176.907 176.600 -0.017 0.000 1.041 139 K CA 0.459 56.744 56.287 -0.003 0.000 0.970 139 K CB 0.233 32.723 32.500 -0.018 0.000 0.773 139 K HN 0.402 nan 8.250 nan 0.000 0.479 140 I N 2.404 122.967 120.570 -0.012 0.000 2.537 140 I HA 0.092 4.262 4.170 0.001 0.000 0.276 140 I C -1.737 174.366 176.117 -0.023 0.000 1.063 140 I CA -1.638 59.619 61.300 -0.073 0.000 1.144 140 I CB 1.745 39.592 38.000 -0.256 0.000 1.252 140 I HN -0.160 nan 8.210 nan 0.000 0.480 141 P HA -0.079 nan 4.420 nan 0.000 0.215 141 P C 0.182 177.488 177.300 0.010 0.000 1.157 141 P CA 1.263 64.372 63.100 0.015 0.000 0.859 141 P CB 0.402 32.111 31.700 0.014 0.000 0.786 142 D N -0.339 120.050 120.400 -0.018 0.000 2.440 142 D HA 0.174 4.815 4.640 0.001 0.000 0.239 142 D C -1.833 174.401 176.300 -0.109 0.000 1.084 142 D CA -2.401 51.588 54.000 -0.018 0.000 0.843 142 D CB 1.625 42.441 40.800 0.027 0.000 1.097 142 D HN -0.019 nan 8.370 nan 0.000 0.531 143 P HA -0.036 nan 4.420 nan 0.000 0.237 143 P C 0.595 177.690 177.300 -0.342 0.000 1.178 143 P CA 0.471 63.327 63.100 -0.408 0.000 0.766 143 P CB 0.324 31.727 31.700 -0.495 0.000 0.876 144 H N -0.106 118.939 119.070 -0.042 0.000 2.539 144 H HA 0.234 4.791 4.556 0.001 0.000 0.269 144 H C 0.632 175.951 175.328 -0.015 0.000 0.980 144 H CA 0.320 56.355 56.048 -0.022 0.000 1.152 144 H CB 0.352 30.107 29.762 -0.012 0.000 1.407 144 H HN 0.247 nan 8.280 nan 0.000 0.564 145 K N 1.231 121.665 120.400 0.057 0.000 3.010 145 K HA 0.307 4.628 4.320 0.001 0.000 0.211 145 K C -0.362 176.253 176.600 0.026 0.000 1.146 145 K CA -0.035 56.279 56.287 0.045 0.000 1.070 145 K CB 1.001 33.522 32.500 0.035 0.000 0.908 145 K HN 0.042 nan 8.250 nan 0.000 0.463 146 L N 0.851 122.088 121.223 0.024 0.000 2.322 146 L HA 0.567 4.907 4.340 0.001 0.000 0.269 146 L C 0.080 176.995 176.870 0.075 0.000 1.012 146 L CA -0.934 53.920 54.840 0.024 0.000 0.815 146 L CB 1.415 43.450 42.059 -0.040 0.000 1.295 146 L HN 0.007 nan 8.230 nan 0.000 0.438 147 K N 2.912 123.374 120.400 0.103 0.000 2.376 147 K HA 0.782 5.102 4.320 0.001 0.000 0.257 147 K C -1.138 175.480 176.600 0.030 0.000 0.939 147 K CA -0.452 55.916 56.287 0.136 0.000 0.809 147 K CB 1.287 33.968 32.500 0.302 0.000 1.121 147 K HN 0.569 nan 8.250 nan 0.000 0.425 148 L N 2.429 123.657 121.223 0.008 0.000 2.331 148 L HA 0.809 5.150 4.340 0.001 0.000 0.275 148 L C -0.011 176.841 176.870 -0.031 0.000 1.022 148 L CA -1.116 53.667 54.840 -0.094 0.000 0.812 148 L CB 1.509 43.517 42.059 -0.086 0.000 1.257 148 L HN 0.949 nan 8.230 nan 0.000 0.435 149 W N 2.764 123.932 121.300 -0.221 0.000 3.062 149 W HA 0.804 5.465 4.660 0.001 0.000 0.336 149 W C -2.291 174.154 176.519 -0.124 0.000 1.224 149 W CA -1.114 56.131 57.345 -0.167 0.000 1.159 149 W CB 1.912 31.253 29.460 -0.197 0.000 1.454 149 W HN 0.479 nan 8.180 nan 0.000 0.569 150 L N 2.140 123.480 121.223 0.195 0.000 2.543 150 L HA 0.495 4.836 4.340 0.001 0.000 0.265 150 L C -1.188 175.758 176.870 0.126 0.000 0.945 150 L CA -0.365 54.483 54.840 0.014 0.000 0.869 150 L CB 2.182 44.132 42.059 -0.181 0.000 1.294 150 L HN 0.555 nan 8.230 nan 0.000 0.405 151 K N 3.321 123.820 120.400 0.166 0.000 2.267 151 K HA 0.786 5.106 4.320 0.001 0.000 0.246 151 K C -1.495 175.116 176.600 0.018 0.000 0.954 151 K CA -0.833 55.522 56.287 0.113 0.000 0.824 151 K CB 2.702 35.319 32.500 0.195 0.000 1.167 151 K HN 0.305 nan 8.250 nan 0.000 0.431 152 V N 3.517 123.436 119.914 0.008 0.000 2.380 152 V HA 0.168 4.288 4.120 0.001 0.000 0.286 152 V C -0.423 175.690 176.094 0.032 0.000 1.015 152 V CA -0.993 61.313 62.300 0.012 0.000 0.834 152 V CB 0.988 32.819 31.823 0.014 0.000 1.009 152 V HN 0.876 nan 8.190 nan 0.000 0.428 153 N N 4.034 122.757 118.700 0.038 0.000 2.735 153 N HA -0.234 4.507 4.740 0.001 0.000 0.248 153 N C 1.205 176.733 175.510 0.031 0.000 1.083 153 N CA 1.516 54.587 53.050 0.034 0.000 0.703 153 N CB -1.012 37.492 38.487 0.029 0.000 1.005 153 N HN 1.516 nan 8.380 nan 0.000 0.550 154 G N -0.358 108.466 108.800 0.040 0.000 2.213 154 G HA2 -0.330 3.630 3.960 0.001 0.000 0.236 154 G HA3 -0.330 3.630 3.960 0.001 0.000 0.236 154 G C -0.234 174.681 174.900 0.025 0.000 0.991 154 G CA 0.438 45.557 45.100 0.032 0.000 0.629 154 G HN 0.597 nan 8.290 nan 0.000 0.517 155 E N 0.774 120.990 120.200 0.027 0.000 2.130 155 E HA 0.476 4.826 4.350 0.001 0.000 0.284 155 E C 0.114 176.732 176.600 0.030 0.000 1.018 155 E CA -0.958 55.455 56.400 0.022 0.000 0.817 155 E CB 0.404 30.117 29.700 0.021 0.000 1.078 155 E HN 0.193 nan 8.360 nan 0.000 0.396 156 L N 5.903 127.144 121.223 0.030 0.000 2.698 156 L HA -0.016 4.325 4.340 0.001 0.000 0.272 156 L C 0.845 177.738 176.870 0.038 0.000 1.154 156 L CA 1.035 55.903 54.840 0.047 0.000 0.964 156 L CB -0.048 42.030 42.059 0.033 0.000 1.272 156 L HN 0.634 nan 8.230 nan 0.000 0.483 157 R N 2.316 122.833 120.500 0.028 0.000 2.316 157 R HA 0.250 4.590 4.340 0.001 0.000 0.201 157 R C -0.179 176.144 176.300 0.039 0.000 0.888 157 R CA 0.063 56.181 56.100 0.029 0.000 1.041 157 R CB 0.599 30.917 30.300 0.030 0.000 1.115 157 R HN 0.628 nan 8.270 nan 0.000 0.559 158 Q N 0.318 120.130 119.800 0.020 0.000 2.305 158 Q HA 0.330 4.671 4.340 0.001 0.000 0.271 158 Q C -1.425 174.602 176.000 0.045 0.000 1.046 158 Q CA -0.329 55.486 55.803 0.020 0.000 0.798 158 Q CB 3.060 31.789 28.738 -0.015 0.000 1.286 158 Q HN -0.007 nan 8.270 nan 0.000 0.435 159 E N 0.840 121.064 120.200 0.039 0.000 2.294 159 E HA 0.543 4.893 4.350 0.001 0.000 0.272 159 E C -1.293 175.338 176.600 0.052 0.000 0.896 159 E CA -0.404 56.039 56.400 0.072 0.000 0.802 159 E CB 1.949 31.702 29.700 0.089 0.000 1.267 159 E HN 0.760 nan 8.360 nan 0.000 0.406 160 G N 2.519 111.353 108.800 0.056 0.000 2.612 160 G HA2 0.514 4.474 3.960 0.001 0.000 0.298 160 G HA3 0.514 4.474 3.960 0.001 0.000 0.298 160 G C -1.010 173.984 174.900 0.157 0.000 1.336 160 G CA -0.503 44.653 45.100 0.093 0.000 0.953 160 G HN 0.350 nan 8.290 nan 0.000 0.482 161 E N 0.323 120.652 120.200 0.215 0.000 2.187 161 E HA 0.285 4.635 4.350 0.001 0.000 0.268 161 E C 0.773 177.506 176.600 0.221 0.000 0.896 161 E CA -0.594 55.915 56.400 0.182 0.000 0.766 161 E CB 1.863 31.639 29.700 0.126 0.000 1.142 161 E HN 0.562 nan 8.360 nan 0.000 0.408 162 T N -1.571 113.092 114.554 0.182 0.000 3.072 162 T HA -0.142 4.208 4.350 0.001 0.000 0.266 162 T C 1.796 176.564 174.700 0.113 0.000 1.127 162 T CA 0.940 63.137 62.100 0.162 0.000 1.107 162 T CB -0.124 68.829 68.868 0.141 0.000 0.910 162 T HN 0.368 nan 8.240 nan 0.000 0.513 163 S N 2.560 118.308 115.700 0.080 0.000 2.399 163 S HA -0.123 4.347 4.470 0.001 0.000 0.231 163 S C 2.064 176.612 174.600 -0.086 0.000 1.022 163 S CA 1.017 59.223 58.200 0.009 0.000 0.983 163 S CB -0.954 62.255 63.200 0.015 0.000 0.803 163 S HN 0.719 nan 8.310 nan 0.000 0.480 164 S N 0.696 116.348 115.700 -0.079 0.000 2.754 164 S HA 0.338 4.809 4.470 0.001 0.000 0.223 164 S C 0.490 174.901 174.600 -0.315 0.000 0.951 164 S CA -0.488 57.632 58.200 -0.134 0.000 0.954 164 S CB -0.807 62.374 63.200 -0.031 0.000 0.780 164 S HN 0.460 nan 8.310 nan 0.000 0.509 165 M N 1.080 120.434 119.600 -0.409 0.000 2.248 165 M HA 0.209 4.690 4.480 0.001 0.000 0.345 165 M C 1.051 177.144 176.300 -0.346 0.000 1.243 165 M CA 0.125 55.126 55.300 -0.498 0.000 1.090 165 M CB 0.432 32.872 32.600 -0.266 0.000 1.683 165 M HN 0.241 nan 8.290 nan 0.000 0.450 166 I N 1.737 122.088 120.570 -0.365 0.000 2.162 166 I HA -0.120 4.051 4.170 0.001 0.000 0.238 166 I C 0.268 176.056 176.117 -0.549 0.000 1.076 166 I CA 0.994 61.996 61.300 -0.497 0.000 1.353 166 I CB 0.040 37.643 38.000 -0.661 0.000 1.063 166 I HN 0.441 nan 8.210 nan 0.000 0.408 167 F N 1.394 121.270 119.950 -0.124 0.000 2.411 167 F HA 0.221 4.749 4.527 0.001 0.000 0.350 167 F C 1.124 176.919 175.800 -0.008 0.000 1.114 167 F CA -0.981 56.959 58.000 -0.100 0.000 1.135 167 F CB 0.754 39.754 39.000 -0.000 0.000 1.120 167 F HN -0.017 nan 8.300 nan 0.000 0.495 168 S N 3.044 118.836 115.700 0.153 0.000 2.606 168 S HA 0.197 4.667 4.470 0.001 0.000 0.257 168 S C 1.117 175.944 174.600 0.380 0.000 1.327 168 S CA -0.521 57.797 58.200 0.197 0.000 0.984 168 S CB 0.644 63.903 63.200 0.098 0.000 0.941 168 S HN 0.639 nan 8.310 nan 0.000 0.576 169 I N 1.245 122.096 120.570 0.468 0.000 2.193 169 I HA 0.014 4.184 4.170 0.001 0.000 0.240 169 I C -0.836 175.415 176.117 0.223 0.000 1.084 169 I CA 0.354 61.813 61.300 0.265 0.000 1.365 169 I CB -1.158 36.907 38.000 0.108 0.000 1.064 169 I HN 0.510 nan 8.210 nan 0.000 0.410 170 P HA -0.231 nan 4.420 nan 0.000 0.217 170 P C 1.401 178.804 177.300 0.171 0.000 1.148 170 P CA 1.561 64.765 63.100 0.174 0.000 0.828 170 P CB -0.127 31.680 31.700 0.179 0.000 0.783 171 Y N 0.010 120.373 120.300 0.105 0.000 2.184 171 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 171 Y C 2.166 178.112 175.900 0.077 0.000 1.129 171 Y CA 1.296 59.447 58.100 0.085 0.000 1.144 171 Y CB -0.863 37.655 38.460 0.097 0.000 0.995 171 Y HN -0.224 nan 8.280 nan 0.000 0.513 172 I N -0.031 120.651 120.570 0.186 0.000 2.194 172 I HA -0.374 3.797 4.170 0.001 0.000 0.246 172 I C 2.238 178.362 176.117 0.012 0.000 1.093 172 I CA 1.714 63.064 61.300 0.084 0.000 1.355 172 I CB -0.404 37.682 38.000 0.144 0.000 1.046 172 I HN 0.275 nan 8.210 nan 0.000 0.413 173 I N -0.372 120.205 120.570 0.011 0.000 2.142 173 I HA -0.331 3.839 4.170 0.001 0.000 0.240 173 I C 2.773 178.824 176.117 -0.110 0.000 1.078 173 I CA 1.639 62.915 61.300 -0.041 0.000 1.343 173 I CB -0.465 37.526 38.000 -0.016 0.000 1.046 173 I HN 0.193 nan 8.210 nan 0.000 0.405 174 S N -0.137 115.488 115.700 -0.125 0.000 2.383 174 S HA -0.277 4.194 4.470 0.001 0.000 0.229 174 S C 2.151 176.615 174.600 -0.227 0.000 1.030 174 S CA 1.502 59.596 58.200 -0.177 0.000 1.002 174 S CB -0.445 62.666 63.200 -0.148 0.000 0.829 174 S HN 0.475 nan 8.310 nan 0.000 0.467 175 Y N 1.974 122.005 120.300 -0.448 0.000 2.133 175 Y HA -0.051 4.499 4.550 0.000 0.000 0.287 175 Y C 2.471 178.208 175.900 -0.272 0.000 1.134 175 Y CA 1.862 59.694 58.100 -0.447 0.000 1.133 175 Y CB -0.744 37.352 38.460 -0.606 0.000 0.987 175 Y HN 0.186 nan 8.280 nan 0.000 0.502 176 V N -0.283 119.486 119.914 -0.242 0.000 2.548 176 V HA -0.131 3.989 4.120 0.001 0.000 0.249 176 V C 2.208 178.140 176.094 -0.270 0.000 1.055 176 V CA 2.304 64.434 62.300 -0.282 0.000 1.065 176 V CB -1.151 30.599 31.823 -0.121 0.000 0.681 176 V HN 0.569 nan 8.190 nan 0.000 0.462 177 S N 0.345 115.910 115.700 -0.224 0.000 2.419 177 S HA -0.213 4.257 4.470 0.001 0.000 0.233 177 S C 1.947 176.419 174.600 -0.214 0.000 1.016 177 S CA 1.649 59.727 58.200 -0.204 0.000 0.974 177 S CB -0.661 62.411 63.200 -0.212 0.000 0.786 177 S HN 0.726 nan 8.310 nan 0.000 0.492 178 K N 0.671 120.917 120.400 -0.258 0.000 2.217 178 K HA 0.225 4.545 4.320 0.001 0.000 0.202 178 K C 1.807 178.263 176.600 -0.239 0.000 1.051 178 K CA 1.259 57.405 56.287 -0.235 0.000 0.952 178 K CB -0.215 32.137 32.500 -0.246 0.000 0.736 178 K HN 0.466 nan 8.250 nan 0.000 0.453 179 I N -0.023 120.364 120.570 -0.304 0.000 2.628 179 I HA 0.019 4.189 4.170 0.001 0.000 0.255 179 I C 0.555 176.561 176.117 -0.185 0.000 1.119 179 I CA 0.546 61.689 61.300 -0.262 0.000 1.448 179 I CB 0.483 38.269 38.000 -0.356 0.000 1.133 179 I HN -0.061 nan 8.210 nan 0.000 0.438 180 I N 0.522 120.983 120.570 -0.181 0.000 2.468 180 I HA 0.154 4.325 4.170 0.001 0.000 0.284 180 I C -0.405 175.641 176.117 -0.118 0.000 1.038 180 I CA -0.404 60.818 61.300 -0.130 0.000 1.083 180 I CB 1.853 39.780 38.000 -0.122 0.000 1.223 180 I HN -0.125 nan 8.210 nan 0.000 0.443 181 T N 7.100 121.599 114.554 -0.093 0.000 2.908 181 T HA 0.245 4.596 4.350 0.001 0.000 0.301 181 T C 0.016 174.682 174.700 -0.057 0.000 1.019 181 T CA 0.294 62.349 62.100 -0.076 0.000 1.152 181 T CB 0.060 68.897 68.868 -0.053 0.000 0.966 181 T HN 0.256 nan 8.240 nan 0.000 0.540 182 L N 3.789 124.980 121.223 -0.053 0.000 2.317 182 L HA 0.452 4.792 4.340 0.001 0.000 0.281 182 L C 0.722 177.596 176.870 0.008 0.000 1.024 182 L CA -0.951 53.871 54.840 -0.030 0.000 0.810 182 L CB 1.212 43.246 42.059 -0.041 0.000 1.240 182 L HN 0.510 nan 8.230 nan 0.000 0.427 183 E N 1.735 121.951 120.200 0.026 0.000 2.280 183 E HA 0.174 4.524 4.350 0.001 0.000 0.264 183 E C -0.507 176.142 176.600 0.082 0.000 1.064 183 E CA -0.703 55.736 56.400 0.064 0.000 0.900 183 E CB 0.977 30.728 29.700 0.084 0.000 1.123 183 E HN 0.458 nan 8.360 nan 0.000 0.418 184 E N -0.249 120.026 120.200 0.126 0.000 2.900 184 E HA -0.088 4.263 4.350 0.001 0.000 0.259 184 E C 0.728 177.463 176.600 0.226 0.000 0.918 184 E CA 1.238 57.753 56.400 0.191 0.000 0.960 184 E CB -0.020 29.827 29.700 0.246 0.000 0.908 184 E HN 0.799 nan 8.360 nan 0.000 0.511 185 G N 3.732 112.545 108.800 0.021 0.000 2.225 185 G HA2 -0.238 3.722 3.960 0.001 0.000 0.254 185 G HA3 -0.238 3.722 3.960 0.001 0.000 0.254 185 G C -0.053 174.720 174.900 -0.212 0.000 0.988 185 G CA 0.170 45.038 45.100 -0.388 0.000 0.625 185 G HN 0.595 nan 8.290 nan 0.000 0.527 186 D N 0.091 120.447 120.400 -0.073 0.000 2.362 186 D HA 0.606 5.246 4.640 0.001 0.000 0.242 186 D C 0.449 176.720 176.300 -0.049 0.000 1.132 186 D CA 0.158 54.144 54.000 -0.024 0.000 0.907 186 D CB 1.642 42.434 40.800 -0.013 0.000 1.195 186 D HN 0.441 nan 8.370 nan 0.000 0.429 187 I N 0.689 121.258 120.570 -0.001 0.000 2.730 187 I HA 0.413 4.584 4.170 0.001 0.000 0.298 187 I C -1.230 174.874 176.117 -0.023 0.000 1.089 187 I CA -0.833 60.457 61.300 -0.016 0.000 1.041 187 I CB 1.476 39.536 38.000 0.099 0.000 1.235 187 I HN 0.201 nan 8.210 nan 0.000 0.423 188 I N 7.571 128.125 120.570 -0.027 0.000 2.410 188 I HA 0.319 4.490 4.170 0.001 0.000 0.286 188 I C -0.646 175.476 176.117 0.009 0.000 1.009 188 I CA -0.600 60.684 61.300 -0.026 0.000 1.111 188 I CB 1.487 39.477 38.000 -0.018 0.000 1.262 188 I HN 0.319 nan 8.210 nan 0.000 0.443 189 L N 5.621 126.840 121.223 -0.008 0.000 2.331 189 L HA 0.291 4.631 4.340 0.001 0.000 0.278 189 L C 0.989 177.894 176.870 0.058 0.000 1.106 189 L CA -0.245 54.614 54.840 0.033 0.000 0.824 189 L CB 0.787 42.852 42.059 0.012 0.000 1.142 189 L HN 0.668 nan 8.230 nan 0.000 0.443 190 T N -1.087 113.541 114.554 0.123 0.000 3.258 190 T HA 0.491 4.841 4.350 0.001 0.000 0.259 190 T C 0.624 175.485 174.700 0.268 0.000 0.963 190 T CA -0.028 62.176 62.100 0.174 0.000 0.919 190 T CB 0.036 69.013 68.868 0.182 0.000 1.110 190 T HN 1.040 nan 8.240 nan 0.000 0.550 191 G N 0.532 109.475 108.800 0.238 0.000 2.781 191 G HA2 0.043 4.004 3.960 0.001 0.000 0.683 191 G HA3 0.043 4.004 3.960 0.001 0.000 0.683 191 G C -0.492 174.545 174.900 0.229 0.000 1.390 191 G CA -0.457 44.819 45.100 0.294 0.000 0.850 191 G HN 0.796 nan 8.290 nan 0.000 0.557 192 T N 2.143 116.741 114.554 0.073 0.000 2.863 192 T HA 0.782 5.132 4.350 0.001 0.000 0.285 192 T C -1.959 172.414 174.700 -0.545 0.000 1.009 192 T CA -0.735 61.222 62.100 -0.240 0.000 0.989 192 T CB 1.939 70.773 68.868 -0.056 0.000 1.004 192 T HN 0.611 nan 8.240 nan 0.000 0.455 193 P HA 0.341 nan 4.420 nan 0.000 0.293 193 P C -0.125 177.069 177.300 -0.176 0.000 1.298 193 P CA -0.296 62.430 63.100 -0.624 0.000 0.757 193 P CB 0.109 31.496 31.700 -0.521 0.000 1.262 194 K N -1.451 118.916 120.400 -0.055 0.000 2.187 194 K HA 0.446 4.767 4.320 0.001 0.000 0.247 194 K C 1.235 177.831 176.600 -0.006 0.000 1.019 194 K CA 0.108 56.391 56.287 -0.007 0.000 0.893 194 K CB -1.429 31.084 32.500 0.023 0.000 1.025 194 K HN 0.970 nan 8.250 nan 0.000 0.500 195 G N -1.490 107.315 108.800 0.007 0.000 2.159 195 G HA2 -0.148 3.813 3.960 0.001 0.000 0.227 195 G HA3 -0.148 3.813 3.960 0.001 0.000 0.227 195 G C 0.242 175.174 174.900 0.055 0.000 0.986 195 G CA 0.009 45.127 45.100 0.030 0.000 0.651 195 G HN 1.133 nan 8.290 nan 0.000 0.523 196 V N 0.673 120.574 119.914 -0.022 0.000 2.694 196 V HA 0.513 4.633 4.120 0.001 0.000 0.306 196 V C 1.141 176.968 176.094 -0.446 0.000 1.054 196 V CA 1.593 63.790 62.300 -0.173 0.000 1.161 196 V CB 1.198 32.953 31.823 -0.113 0.000 0.916 196 V HN 1.342 nan 8.190 nan 0.000 0.490 197 G N 6.138 114.356 108.800 -0.970 0.000 2.559 197 G HA2 0.621 4.581 3.960 0.001 0.000 0.291 197 G HA3 0.621 4.581 3.960 0.001 0.000 0.291 197 G C -3.368 170.936 174.900 -0.993 0.000 1.424 197 G CA -0.854 43.669 45.100 -0.961 0.000 0.786 197 G HN 0.503 nan 8.290 nan 0.000 0.485 198 P HA 0.567 nan 4.420 nan 0.000 0.278 198 P C -0.241 177.077 177.300 0.031 0.000 1.258 198 P CA -0.432 62.660 63.100 -0.014 0.000 0.811 198 P CB 1.814 33.577 31.700 0.106 0.000 1.063 199 V N -5.074 114.886 119.914 0.077 0.000 3.181 199 V HA 1.011 5.131 4.120 0.001 0.000 0.308 199 V C -0.621 175.502 176.094 0.047 0.000 1.214 199 V CA -0.996 61.354 62.300 0.082 0.000 1.053 199 V CB 0.977 32.871 31.823 0.119 0.000 1.069 199 V HN 0.841 nan 8.190 nan 0.000 0.441 200 K N -0.224 120.198 120.400 0.038 0.000 2.495 200 K HA 0.720 5.041 4.320 0.001 0.000 0.268 200 K C -0.350 176.260 176.600 0.016 0.000 1.008 200 K CA -0.283 56.013 56.287 0.016 0.000 0.882 200 K CB 1.186 33.693 32.500 0.012 0.000 1.443 200 K HN 1.174 nan 8.250 nan 0.000 0.447 201 E N 1.312 121.515 120.200 0.003 0.000 2.502 201 E HA -0.046 4.305 4.350 0.001 0.000 0.261 201 E C -0.415 176.193 176.600 0.014 0.000 0.974 201 E CA 1.082 57.486 56.400 0.005 0.000 0.936 201 E CB 0.054 29.752 29.700 -0.004 0.000 0.926 201 E HN 0.671 nan 8.360 nan 0.000 0.459 202 N N 1.849 120.561 118.700 0.020 0.000 2.965 202 N HA -0.171 4.570 4.740 0.001 0.000 0.232 202 N C -1.060 174.467 175.510 0.029 0.000 0.913 202 N CA 1.232 54.295 53.050 0.022 0.000 0.981 202 N CB -1.081 37.416 38.487 0.016 0.000 1.077 202 N HN 0.512 nan 8.380 nan 0.000 0.589 203 D N 1.562 121.983 120.400 0.035 0.000 2.399 203 D HA 0.140 4.781 4.640 0.001 0.000 0.241 203 D C 0.607 176.938 176.300 0.052 0.000 1.133 203 D CA 0.481 54.507 54.000 0.043 0.000 0.890 203 D CB 0.668 41.498 40.800 0.051 0.000 1.201 203 D HN 0.206 nan 8.370 nan 0.000 0.432 204 E N 2.097 122.327 120.200 0.050 0.000 2.141 204 E HA 0.300 4.651 4.350 0.001 0.000 0.259 204 E C -0.722 175.916 176.600 0.063 0.000 0.883 204 E CA -0.595 55.839 56.400 0.057 0.000 0.744 204 E CB 0.472 30.197 29.700 0.041 0.000 1.150 204 E HN 0.334 nan 8.360 nan 0.000 0.420 205 I N 3.470 124.090 120.570 0.084 0.000 2.395 205 I HA 0.291 4.461 4.170 0.001 0.000 0.289 205 I C 0.586 176.754 176.117 0.084 0.000 1.023 205 I CA 0.295 61.635 61.300 0.067 0.000 1.350 205 I CB 1.395 39.429 38.000 0.057 0.000 1.409 205 I HN 0.570 nan 8.210 nan 0.000 0.507 206 E N 4.877 125.117 120.200 0.067 0.000 2.256 206 E HA 0.910 5.261 4.350 0.001 0.000 0.267 206 E C -1.153 175.391 176.600 -0.094 0.000 0.892 206 E CA -0.565 55.872 56.400 0.061 0.000 0.775 206 E CB 2.136 31.950 29.700 0.190 0.000 1.207 206 E HN 0.914 nan 8.360 nan 0.000 0.420 207 A N -0.154 122.401 122.820 -0.443 0.000 2.605 207 A HA 0.998 5.318 4.320 0.001 0.000 0.294 207 A C 0.037 176.818 177.584 -1.339 0.000 1.062 207 A CA 0.002 51.429 52.037 -1.017 0.000 0.682 207 A CB 1.558 20.258 19.000 -0.499 0.000 1.278 207 A HN 1.835 nan 8.150 nan 0.000 0.410 208 G N -0.464 107.156 108.800 -1.966 0.000 2.649 208 G HA2 0.599 4.559 3.960 0.001 0.000 0.290 208 G HA3 0.599 4.559 3.960 0.001 0.000 0.290 208 G C -1.477 172.965 174.900 -0.763 0.000 1.426 208 G CA -0.602 43.833 45.100 -1.109 0.000 0.794 208 G HN 0.786 nan 8.290 nan 0.000 0.483 209 I N 0.974 121.389 120.570 -0.259 0.000 2.392 209 I HA 0.273 4.443 4.170 0.001 0.000 0.295 209 I C -0.249 175.940 176.117 0.121 0.000 0.985 209 I CA -1.032 60.213 61.300 -0.092 0.000 1.221 209 I CB 1.533 39.499 38.000 -0.056 0.000 1.366 209 I HN 0.346 nan 8.210 nan 0.000 0.467 210 H N 4.636 123.843 119.070 0.228 0.000 3.026 210 H HA 0.120 4.676 4.556 0.001 0.000 0.289 210 H C 1.149 176.548 175.328 0.119 0.000 1.022 210 H CA 0.745 56.927 56.048 0.223 0.000 1.477 210 H CB 0.630 30.490 29.762 0.164 0.000 1.510 210 H HN 0.940 nan 8.280 nan 0.000 0.535 211 G N 3.138 112.090 108.800 0.253 0.000 2.179 211 G HA2 -0.275 3.685 3.960 0.001 0.000 0.260 211 G HA3 -0.275 3.685 3.960 0.001 0.000 0.260 211 G C 0.822 175.781 174.900 0.098 0.000 0.977 211 G CA 0.613 45.795 45.100 0.137 0.000 0.641 211 G HN 0.573 nan 8.290 nan 0.000 0.533 212 L N -1.713 119.570 121.223 0.100 0.000 2.586 212 L HA 0.739 5.079 4.340 0.001 0.000 0.204 212 L C 0.814 177.715 176.870 0.051 0.000 1.053 212 L CA 0.687 55.558 54.840 0.052 0.000 0.856 212 L CB 1.027 43.096 42.059 0.017 0.000 1.192 212 L HN 0.274 nan 8.230 nan 0.000 0.484 213 V N -1.102 118.847 119.914 0.058 0.000 3.167 213 V HA 0.622 4.743 4.120 0.001 0.000 0.293 213 V C -1.634 174.475 176.094 0.024 0.000 1.379 213 V CA -0.335 61.990 62.300 0.041 0.000 1.019 213 V CB 2.528 34.364 31.823 0.022 0.000 1.115 213 V HN 0.145 nan 8.190 nan 0.000 0.442 214 S N 5.834 121.548 115.700 0.024 0.000 2.588 214 S HA 0.899 5.369 4.470 0.001 0.000 0.275 214 S C -0.885 173.689 174.600 -0.043 0.000 1.130 214 S CA -0.700 57.493 58.200 -0.012 0.000 0.855 214 S CB 1.885 65.173 63.200 0.147 0.000 1.116 214 S HN 1.157 nan 8.310 nan 0.000 0.472 215 M N -0.198 119.348 119.600 -0.090 0.000 2.520 215 M HA 0.735 5.216 4.480 0.001 0.000 0.280 215 M C -1.862 174.374 176.300 -0.106 0.000 1.232 215 M CA -0.451 54.788 55.300 -0.102 0.000 0.892 215 M CB 2.188 34.783 32.600 -0.009 0.000 1.728 215 M HN 0.458 nan 8.290 nan 0.000 0.475 216 T N 1.974 116.367 114.554 -0.268 0.000 2.916 216 T HA 0.785 5.136 4.350 0.001 0.000 0.298 216 T C -1.677 172.721 174.700 -0.504 0.000 1.031 216 T CA -0.306 61.669 62.100 -0.209 0.000 0.993 216 T CB 1.253 70.043 68.868 -0.131 0.000 1.045 216 T HN 0.530 nan 8.240 nan 0.000 0.454 217 F N 1.075 121.003 119.950 -0.038 0.000 2.569 217 F HA 0.641 5.169 4.527 0.001 0.000 0.312 217 F C 0.376 176.167 175.800 -0.014 0.000 1.109 217 F CA -1.071 56.910 58.000 -0.033 0.000 0.919 217 F CB 1.492 40.470 39.000 -0.038 0.000 1.211 217 F HN 0.556 nan 8.300 nan 0.000 0.446 218 K N 1.850 122.341 120.400 0.152 0.000 2.156 218 K HA 0.772 5.092 4.320 0.001 0.000 0.271 218 K C -0.976 175.691 176.600 0.111 0.000 0.995 218 K CA -0.673 55.673 56.287 0.098 0.000 0.890 218 K CB 1.277 33.808 32.500 0.051 0.000 1.073 218 K HN 0.507 nan 8.250 nan 0.000 0.454 219 V N 3.700 123.663 119.914 0.081 0.000 2.461 219 V HA 0.342 4.463 4.120 0.001 0.000 0.275 219 V C 0.041 176.160 176.094 0.041 0.000 1.047 219 V CA -0.388 61.950 62.300 0.063 0.000 0.955 219 V CB 0.445 32.300 31.823 0.053 0.000 0.988 219 V HN 0.983 nan 8.190 nan 0.000 0.471 220 E N 2.582 122.802 120.200 0.034 0.000 2.433 220 E HA 0.705 5.055 4.350 0.001 0.000 0.273 220 E C -0.455 176.146 176.600 0.002 0.000 0.950 220 E CA -1.022 55.390 56.400 0.020 0.000 0.796 220 E CB 1.735 31.452 29.700 0.027 0.000 1.330 220 E HN 0.560 nan 8.360 nan 0.000 0.455 221 K N 1.402 121.799 120.400 -0.007 0.000 2.098 221 K HA 0.458 4.778 4.320 0.001 0.000 0.261 221 K C -2.472 174.124 176.600 -0.007 0.000 0.987 221 K CA -1.605 54.670 56.287 -0.021 0.000 0.916 221 K CB -0.428 32.057 32.500 -0.025 0.000 1.039 221 K HN 0.288 nan 8.250 nan 0.000 0.455 222 P HA 0.179 nan 4.420 nan 0.000 0.272 222 P C -0.867 176.437 177.300 0.007 0.000 1.223 222 P CA -0.177 62.926 63.100 0.006 0.000 0.784 222 P CB 0.593 32.296 31.700 0.006 0.000 0.923 223 E N 0.124 120.333 120.200 0.014 0.000 2.232 223 E HA 0.213 4.563 4.350 0.001 0.000 0.296 223 E C 0.515 177.125 176.600 0.016 0.000 1.372 223 E CA -0.326 56.082 56.400 0.014 0.000 1.527 223 E CB -0.849 28.861 29.700 0.016 0.000 1.424 223 E HN 0.515 nan 8.360 nan 0.000 0.485 224 Y N 0.000 120.308 120.300 0.014 0.000 2.660 224 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 224 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 224 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 224 Y HN 0.000 nan 8.280 nan 0.000 0.758