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 3i1z_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.343 176.300 0.071 0.000 1.140 8 M CA 0.000 55.329 55.300 0.049 0.000 0.988 8 M CB 0.000 32.621 32.600 0.035 0.000 1.302 9 L N 5.402 126.658 121.223 0.056 0.000 2.615 9 L HA -0.012 4.328 4.340 -0.000 0.000 0.271 9 L C 0.849 177.762 176.870 0.071 0.000 1.183 9 L CA 0.808 55.690 54.840 0.069 0.000 0.933 9 L CB 0.404 42.494 42.059 0.053 0.000 1.199 9 L HN 0.420 nan 8.230 nan 0.000 0.487 10 K N 3.618 124.072 120.400 0.090 0.000 2.387 10 K HA 0.493 4.813 4.320 -0.000 0.000 0.203 10 K C -0.149 176.472 176.600 0.036 0.000 1.030 10 K CA -0.030 56.296 56.287 0.065 0.000 1.099 10 K CB 0.781 33.331 32.500 0.084 0.000 0.863 10 K HN 0.446 nan 8.250 nan 0.000 0.529 11 A N 0.476 123.318 122.820 0.036 0.000 2.355 11 A HA 0.709 5.029 4.320 -0.000 0.000 0.317 11 A C 0.710 178.317 177.584 0.038 0.000 1.094 11 A CA -0.509 51.522 52.037 -0.010 0.000 0.764 11 A CB 1.431 20.354 19.000 -0.128 0.000 1.230 11 A HN 0.192 nan 8.150 nan 0.000 0.448 12 G N 0.346 109.160 108.800 0.022 0.000 2.572 12 G HA2 0.363 4.323 3.960 -0.000 0.000 0.214 12 G HA3 0.363 4.323 3.960 -0.000 0.000 0.214 12 G C 0.352 175.289 174.900 0.062 0.000 1.246 12 G CA 1.194 46.317 45.100 0.039 0.000 0.835 12 G HN 1.823 nan 8.290 nan 0.000 0.551 13 V N -1.818 118.115 119.914 0.031 0.000 2.445 13 V HA 0.675 4.795 4.120 -0.000 0.000 0.283 13 V C -0.555 175.493 176.094 -0.077 0.000 1.014 13 V CA -0.577 61.710 62.300 -0.023 0.000 0.852 13 V CB 1.058 32.836 31.823 -0.074 0.000 1.021 13 V HN 0.748 nan 8.190 nan 0.000 0.435 14 H N 5.405 124.322 119.070 -0.255 0.000 3.237 14 H HA 0.158 4.714 4.556 -0.000 0.000 0.224 14 H C 0.400 175.583 175.328 -0.243 0.000 1.370 14 H CA -0.287 55.576 56.048 -0.309 0.000 1.112 14 H CB -0.641 29.042 29.762 -0.132 0.000 2.482 14 H HN 0.620 nan 8.280 nan 0.000 0.561 15 F N 1.449 121.258 119.950 -0.234 0.000 2.271 15 F HA 0.231 4.758 4.527 -0.000 0.000 0.302 15 F C 1.091 176.711 175.800 -0.301 0.000 1.063 15 F CA 0.858 58.706 58.000 -0.253 0.000 1.362 15 F CB -0.963 37.971 39.000 -0.110 0.000 1.060 15 F HN 0.547 nan 8.300 nan 0.000 0.521 16 G N 0.406 109.207 108.800 0.002 0.000 3.055 16 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 16 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 16 G C -0.382 174.553 174.900 0.057 0.000 1.087 16 G CA -0.480 44.578 45.100 -0.069 0.000 0.779 16 G HN 0.662 nan 8.290 nan 0.000 0.599 17 H N 1.052 120.215 119.070 0.156 0.000 2.309 17 H HA 0.555 5.111 4.556 -0.000 0.000 0.280 17 H C 0.939 176.262 175.328 -0.009 0.000 1.641 17 H CA 0.786 56.892 56.048 0.097 0.000 1.505 17 H CB -0.004 29.780 29.762 0.036 0.000 1.731 17 H HN 0.790 nan 8.280 nan 0.000 0.748 18 Q N -0.385 119.446 119.800 0.053 0.000 2.951 18 Q HA -0.172 4.168 4.340 -0.000 0.000 0.101 18 Q C 0.612 176.523 176.000 -0.148 0.000 1.562 18 Q CA 0.952 56.668 55.803 -0.146 0.000 0.418 18 Q CB -0.820 27.835 28.738 -0.139 0.000 0.625 18 Q HN 0.847 nan 8.270 nan 0.000 0.320 19 T N 1.200 115.642 114.554 -0.186 0.000 2.925 19 T HA 0.070 4.420 4.350 -0.000 0.000 0.232 19 T C 1.302 175.816 174.700 -0.309 0.000 1.055 19 T CA 1.095 63.037 62.100 -0.264 0.000 1.419 19 T CB 0.308 69.083 68.868 -0.155 0.000 1.094 19 T HN 0.426 nan 8.240 nan 0.000 0.423 20 R N -0.024 120.498 120.500 0.038 0.000 2.053 20 R HA 0.100 4.440 4.340 -0.000 0.000 0.174 20 R C 1.838 178.502 176.300 0.606 0.000 0.971 20 R CA 1.160 57.413 56.100 0.256 0.000 1.242 20 R CB -1.631 28.832 30.300 0.273 0.000 0.679 20 R HN 0.607 nan 8.270 nan 0.000 0.567 21 Y N -0.041 120.419 120.300 0.267 0.000 2.447 21 Y HA -0.393 4.157 4.550 -0.000 0.000 0.422 21 Y C 0.714 176.853 175.900 0.398 0.000 0.962 21 Y CA 1.753 60.006 58.100 0.256 0.000 2.677 21 Y CB -1.896 36.677 38.460 0.188 0.000 0.964 21 Y HN 0.750 nan 8.280 nan 0.000 0.655 22 W N 2.069 123.585 121.300 0.359 0.000 3.098 22 W HA -0.245 4.415 4.660 -0.000 0.000 0.443 22 W C -0.438 176.180 176.519 0.166 0.000 1.850 22 W CA 0.174 57.681 57.345 0.270 0.000 0.463 22 W CB -1.158 28.540 29.460 0.397 0.000 2.859 22 W HN 0.762 nan 8.180 nan 0.000 0.424 23 N N 6.504 125.170 118.700 -0.057 0.000 2.423 23 N HA 0.058 4.798 4.740 -0.000 0.000 0.275 23 N C -1.063 174.148 175.510 -0.498 0.000 1.283 23 N CA -0.343 52.555 53.050 -0.253 0.000 0.932 23 N CB 0.700 39.143 38.487 -0.074 0.000 1.185 23 N HN 0.175 nan 8.380 nan 0.000 0.483 24 P HA -0.176 nan 4.420 nan 0.000 0.218 24 P C 0.160 177.200 177.300 -0.434 0.000 1.147 24 P CA 1.534 63.895 63.100 -1.231 0.000 0.827 24 P CB 0.143 31.411 31.700 -0.720 0.000 0.778 25 K N -1.423 118.854 120.400 -0.205 0.000 2.668 25 K HA 0.085 4.405 4.320 -0.000 0.000 0.204 25 K C 0.840 177.520 176.600 0.134 0.000 1.016 25 K CA 0.298 56.580 56.287 -0.008 0.000 1.131 25 K CB -0.492 32.003 32.500 -0.009 0.000 0.891 25 K HN 0.138 nan 8.250 nan 0.000 0.499 26 M N 0.470 120.186 119.600 0.193 0.000 3.004 26 M HA 0.106 4.586 4.480 -0.000 0.000 0.365 26 M C 0.716 177.351 176.300 0.559 0.000 1.317 26 M CA 0.046 55.580 55.300 0.391 0.000 0.821 26 M CB 0.422 33.215 32.600 0.322 0.000 1.387 26 M HN -0.138 nan 8.290 nan 0.000 0.501 27 K N -0.143 120.547 120.400 0.483 0.000 2.287 27 K HA 0.265 4.585 4.320 -0.000 0.000 0.199 27 K C -1.248 175.414 176.600 0.104 0.000 1.061 27 K CA 0.428 56.910 56.287 0.324 0.000 0.976 27 K CB -0.116 32.581 32.500 0.328 0.000 0.898 27 K HN 0.176 nan 8.250 nan 0.000 0.492 28 P HA -0.110 nan 4.420 nan 0.000 0.226 28 P C 0.010 176.926 177.300 -0.639 0.000 1.146 28 P CA 1.116 63.938 63.100 -0.463 0.000 0.773 28 P CB -0.038 31.168 31.700 -0.824 0.000 0.772 29 F N -2.726 117.266 119.950 0.070 0.000 2.735 29 F HA 0.369 4.896 4.527 -0.000 0.000 0.308 29 F C 0.807 176.650 175.800 0.071 0.000 1.112 29 F CA -0.408 57.630 58.000 0.064 0.000 1.235 29 F CB 0.372 39.413 39.000 0.068 0.000 1.027 29 F HN -0.200 nan 8.300 nan 0.000 0.528 30 I N -0.581 120.095 120.570 0.178 0.000 2.846 30 I HA 0.369 4.539 4.170 -0.000 0.000 0.307 30 I C -0.307 175.891 176.117 0.135 0.000 1.053 30 I CA -0.726 60.638 61.300 0.107 0.000 1.050 30 I CB 2.704 40.669 38.000 -0.058 0.000 1.239 30 I HN 0.162 nan 8.210 nan 0.000 0.439 31 F N 2.532 122.447 119.950 -0.058 0.000 1.827 31 F HA 0.423 4.950 4.527 -0.000 0.000 0.264 31 F C 0.766 176.532 175.800 -0.057 0.000 1.109 31 F CA 0.269 58.237 58.000 -0.053 0.000 1.264 31 F CB -0.076 38.909 39.000 -0.025 0.000 1.648 31 F HN 0.365 nan 8.300 nan 0.000 0.513 32 G N 1.252 109.767 108.800 -0.476 0.000 2.569 32 G HA2 0.444 4.404 3.960 -0.000 0.000 0.249 32 G HA3 0.444 4.404 3.960 -0.000 0.000 0.249 32 G C -0.666 174.043 174.900 -0.318 0.000 1.216 32 G CA 0.119 44.880 45.100 -0.566 0.000 0.845 32 G HN 1.163 nan 8.290 nan 0.000 0.568 33 A N 1.278 123.922 122.820 -0.293 0.000 2.913 33 A HA 0.608 4.928 4.320 -0.000 0.000 0.284 33 A C -0.151 177.321 177.584 -0.186 0.000 1.273 33 A CA -0.470 51.449 52.037 -0.198 0.000 0.899 33 A CB 0.282 19.172 19.000 -0.184 0.000 1.444 33 A HN 0.776 nan 8.150 nan 0.000 0.586 34 R N 0.501 120.886 120.500 -0.190 0.000 2.795 34 R HA 0.537 4.877 4.340 -0.000 0.000 0.268 34 R C 0.256 176.450 176.300 -0.177 0.000 1.041 34 R CA -0.037 55.964 56.100 -0.164 0.000 0.927 34 R CB 0.953 31.162 30.300 -0.151 0.000 1.235 34 R HN 0.685 nan 8.270 nan 0.000 0.463 35 N N 1.391 120.006 118.700 -0.142 0.000 2.708 35 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 35 N C -1.306 174.123 175.510 -0.134 0.000 1.123 35 N CA 1.622 54.590 53.050 -0.137 0.000 0.739 35 N CB -0.533 37.846 38.487 -0.180 0.000 1.113 35 N HN 0.664 nan 8.380 nan 0.000 0.561 36 K N -2.309 118.014 120.400 -0.128 0.000 3.393 36 K HA -0.146 4.174 4.320 -0.000 0.000 0.272 36 K C -0.809 175.688 176.600 -0.171 0.000 1.004 36 K CA 1.093 57.306 56.287 -0.124 0.000 0.764 36 K CB -2.067 30.384 32.500 -0.082 0.000 1.373 36 K HN 0.723 nan 8.250 nan 0.000 0.458 37 V N 2.294 122.069 119.914 -0.231 0.000 2.923 37 V HA 0.070 4.190 4.120 -0.000 0.000 0.261 37 V C -0.260 175.647 176.094 -0.312 0.000 1.271 37 V CA -0.782 61.328 62.300 -0.316 0.000 0.932 37 V CB 0.845 32.512 31.823 -0.260 0.000 1.083 37 V HN 0.517 nan 8.190 nan 0.000 0.481 38 H N 6.922 125.862 119.070 -0.215 0.000 3.026 38 H HA 0.369 4.925 4.556 -0.000 0.000 0.289 38 H C 0.206 175.417 175.328 -0.195 0.000 1.022 38 H CA -0.495 55.400 56.048 -0.256 0.000 1.477 38 H CB 0.598 30.139 29.762 -0.369 0.000 1.510 38 H HN 0.534 nan 8.280 nan 0.000 0.535 39 I N 4.029 124.580 120.570 -0.032 0.000 3.433 39 I HA -0.020 4.150 4.170 -0.000 0.000 0.265 39 I C 1.758 177.923 176.117 0.080 0.000 1.186 39 I CA -0.571 60.733 61.300 0.006 0.000 1.008 39 I CB -0.101 37.895 38.000 -0.006 0.000 1.552 39 I HN 0.706 nan 8.210 nan 0.000 0.790 40 I N -0.100 120.535 120.570 0.108 0.000 4.194 40 I HA 0.353 4.523 4.170 -0.000 0.000 0.189 40 I C 0.274 176.514 176.117 0.206 0.000 1.582 40 I CA -0.474 60.906 61.300 0.132 0.000 0.876 40 I CB 0.124 38.172 38.000 0.081 0.000 1.850 40 I HN 0.554 nan 8.210 nan 0.000 0.859 41 N N -0.840 117.966 118.700 0.176 0.000 2.225 41 N HA 0.329 5.069 4.740 -0.000 0.000 0.298 41 N C 0.018 175.562 175.510 0.056 0.000 1.076 41 N CA -0.705 52.425 53.050 0.132 0.000 0.792 41 N CB 2.117 40.671 38.487 0.113 0.000 1.498 41 N HN 0.617 nan 8.380 nan 0.000 0.474 42 L N 3.167 124.351 121.223 -0.066 0.000 2.013 42 L HA 0.167 4.507 4.340 -0.000 0.000 0.204 42 L C 0.753 177.596 176.870 -0.044 0.000 1.081 42 L CA 1.970 56.777 54.840 -0.054 0.000 0.751 42 L CB -0.517 41.454 42.059 -0.148 0.000 0.901 42 L HN 0.658 nan 8.230 nan 0.000 0.440 43 E N -0.699 119.442 120.200 -0.099 0.000 2.296 43 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 43 E C 0.660 177.221 176.600 -0.066 0.000 1.143 43 E CA -0.021 56.330 56.400 -0.081 0.000 1.145 43 E CB 0.132 29.773 29.700 -0.099 0.000 1.215 43 E HN 0.174 nan 8.360 nan 0.000 0.447 44 K N -1.074 119.311 120.400 -0.025 0.000 2.529 44 K HA 0.132 4.452 4.320 -0.000 0.000 0.215 44 K C 1.224 177.874 176.600 0.083 0.000 1.286 44 K CA 0.481 56.785 56.287 0.029 0.000 0.997 44 K CB 0.385 32.919 32.500 0.056 0.000 1.063 44 K HN -0.043 nan 8.250 nan 0.000 0.590 45 T N -0.365 114.221 114.554 0.054 0.000 3.009 45 T HA 0.040 4.390 4.350 -0.000 0.000 0.258 45 T C 1.483 176.139 174.700 -0.073 0.000 1.063 45 T CA 1.171 63.316 62.100 0.074 0.000 1.139 45 T CB 0.198 69.161 68.868 0.159 0.000 0.890 45 T HN -0.097 nan 8.240 nan 0.000 0.471 46 V N 1.716 121.503 119.914 -0.212 0.000 2.500 46 V HA 0.039 4.159 4.120 -0.000 0.000 0.243 46 V C -1.041 174.496 176.094 -0.929 0.000 1.039 46 V CA 0.793 62.677 62.300 -0.693 0.000 1.053 46 V CB -1.148 30.541 31.823 -0.224 0.000 0.695 46 V HN 0.265 nan 8.190 nan 0.000 0.463 47 P HA -0.053 nan 4.420 nan 0.000 0.239 47 P C 1.364 178.543 177.300 -0.200 0.000 1.184 47 P CA 1.017 63.960 63.100 -0.262 0.000 0.760 47 P CB 0.061 31.685 31.700 -0.127 0.000 0.884 48 M N -1.046 118.419 119.600 -0.225 0.000 2.615 48 M HA 0.164 4.644 4.480 -0.000 0.000 0.262 48 M C 0.830 177.156 176.300 0.044 0.000 1.198 48 M CA 0.502 55.794 55.300 -0.015 0.000 1.165 48 M CB -0.825 31.845 32.600 0.117 0.000 1.310 48 M HN -0.114 nan 8.290 nan 0.000 0.494 49 F N -0.327 119.678 119.950 0.092 0.000 2.733 49 F HA 0.216 4.743 4.527 -0.000 0.000 0.301 49 F C 1.377 177.201 175.800 0.040 0.000 1.240 49 F CA -0.218 57.827 58.000 0.075 0.000 1.432 49 F CB -2.245 36.828 39.000 0.120 0.000 1.089 49 F HN 0.204 nan 8.300 nan 0.000 0.533 50 N N 2.302 121.070 118.700 0.113 0.000 2.054 50 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 50 N C 1.943 177.502 175.510 0.082 0.000 1.066 50 N CA 1.975 55.083 53.050 0.096 0.000 0.853 50 N CB -0.655 37.848 38.487 0.028 0.000 1.048 50 N HN 0.617 nan 8.380 nan 0.000 0.431 51 E N 0.560 120.814 120.200 0.090 0.000 2.171 51 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 51 E C 1.690 178.219 176.600 -0.118 0.000 0.997 51 E CA 1.116 57.578 56.400 0.102 0.000 0.810 51 E CB -0.174 29.678 29.700 0.252 0.000 0.738 51 E HN 0.446 nan 8.360 nan 0.000 0.467 52 A N 2.041 124.656 122.820 -0.340 0.000 1.830 52 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 52 A C 2.079 179.344 177.584 -0.531 0.000 1.218 52 A CA 1.314 52.662 52.037 -1.148 0.000 0.628 52 A CB -0.930 17.823 19.000 -0.411 0.000 0.860 52 A HN 0.356 nan 8.150 nan 0.000 0.454 53 L N -0.042 121.076 121.223 -0.175 0.000 2.651 53 L HA -0.138 4.202 4.340 -0.000 0.000 0.236 53 L C 2.624 179.443 176.870 -0.087 0.000 1.173 53 L CA 1.272 56.037 54.840 -0.126 0.000 0.843 53 L CB -2.000 39.998 42.059 -0.100 0.000 0.964 53 L HN 0.572 nan 8.230 nan 0.000 0.454 54 A N -0.274 122.497 122.820 -0.082 0.000 1.854 54 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 54 A C 1.894 179.471 177.584 -0.012 0.000 1.192 54 A CA 0.969 52.989 52.037 -0.028 0.000 0.611 54 A CB -0.072 18.929 19.000 0.002 0.000 0.832 54 A HN 0.263 nan 8.150 nan 0.000 0.442 55 E N -0.135 120.059 120.200 -0.009 0.000 2.451 55 E HA 0.115 4.465 4.350 -0.000 0.000 0.194 55 E C 1.183 177.848 176.600 0.109 0.000 1.027 55 E CA -0.211 56.231 56.400 0.071 0.000 0.914 55 E CB 0.576 30.367 29.700 0.152 0.000 1.054 55 E HN 0.511 nan 8.360 nan 0.000 0.461 56 L N -0.052 121.184 121.223 0.022 0.000 2.202 56 L HA 0.165 4.505 4.340 -0.000 0.000 0.205 56 L C 0.650 177.465 176.870 -0.091 0.000 1.083 56 L CA 1.167 55.974 54.840 -0.056 0.000 0.790 56 L CB -0.127 41.774 42.059 -0.263 0.000 0.942 56 L HN 0.005 nan 8.230 nan 0.000 0.452 57 N N 0.516 119.169 118.700 -0.077 0.000 3.209 57 N HA -0.018 4.722 4.740 -0.000 0.000 0.309 57 N C 0.921 176.415 175.510 -0.027 0.000 1.384 57 N CA -0.069 52.942 53.050 -0.066 0.000 1.173 57 N CB 0.178 38.619 38.487 -0.078 0.000 1.460 57 N HN 0.162 nan 8.380 nan 0.000 0.534 58 K N 1.217 121.615 120.400 -0.004 0.000 2.603 58 K HA 0.036 4.356 4.320 -0.000 0.000 0.216 58 K C 1.177 177.792 176.600 0.025 0.000 1.562 58 K CA 0.152 56.448 56.287 0.014 0.000 1.012 58 K CB 0.253 32.771 32.500 0.029 0.000 1.280 58 K HN 0.335 nan 8.250 nan 0.000 0.620 59 I N -0.921 119.666 120.570 0.029 0.000 2.617 59 I HA 0.190 4.360 4.170 -0.000 0.000 0.256 59 I C 1.660 177.792 176.117 0.024 0.000 1.167 59 I CA 1.353 62.677 61.300 0.040 0.000 1.469 59 I CB -0.281 37.753 38.000 0.057 0.000 1.098 59 I HN 0.009 nan 8.210 nan 0.000 0.436 60 A N -0.053 122.771 122.820 0.006 0.000 2.345 60 A HA 0.322 4.642 4.320 -0.000 0.000 0.225 60 A C 1.993 179.579 177.584 0.003 0.000 1.243 60 A CA 0.499 52.539 52.037 0.005 0.000 0.875 60 A CB -0.579 18.415 19.000 -0.009 0.000 0.929 60 A HN 0.414 nan 8.150 nan 0.000 0.502 61 S N -0.080 115.623 115.700 0.006 0.000 2.427 61 S HA 0.025 4.495 4.470 -0.000 0.000 0.224 61 S C 1.678 176.284 174.600 0.010 0.000 1.047 61 S CA 0.440 58.643 58.200 0.005 0.000 0.953 61 S CB -0.092 63.111 63.200 0.005 0.000 0.824 61 S HN 0.625 nan 8.310 nan 0.000 0.502 62 R N 1.145 121.654 120.500 0.015 0.000 2.334 62 R HA 0.222 4.562 4.340 -0.000 0.000 0.220 62 R C -0.549 175.762 176.300 0.018 0.000 0.917 62 R CA -0.056 56.054 56.100 0.016 0.000 1.073 62 R CB 0.132 30.443 30.300 0.019 0.000 1.056 62 R HN -0.029 nan 8.270 nan 0.000 0.506 63 K N 0.704 121.116 120.400 0.020 0.000 6.691 63 K HA -0.135 4.185 4.320 -0.000 0.000 0.741 63 K C -0.845 175.774 176.600 0.032 0.000 2.096 63 K CA 1.016 57.318 56.287 0.025 0.000 1.671 63 K CB -1.028 31.486 32.500 0.023 0.000 1.891 63 K HN 0.499 nan 8.250 nan 0.000 0.314 64 G N 2.610 111.436 108.800 0.043 0.000 2.721 64 G HA2 0.685 4.645 3.960 -0.000 0.000 0.296 64 G HA3 0.685 4.645 3.960 -0.000 0.000 0.296 64 G C -1.040 173.910 174.900 0.083 0.000 1.383 64 G CA -0.712 44.418 45.100 0.050 0.000 0.788 64 G HN 0.314 nan 8.290 nan 0.000 0.500 65 K N -1.243 119.213 120.400 0.093 0.000 2.416 65 K HA 0.745 5.065 4.320 -0.000 0.000 0.244 65 K C 0.411 177.099 176.600 0.145 0.000 1.044 65 K CA -0.643 55.745 56.287 0.168 0.000 0.972 65 K CB 1.274 33.873 32.500 0.165 0.000 1.286 65 K HN 0.237 nan 8.250 nan 0.000 0.500 66 I N -1.013 119.681 120.570 0.208 0.000 3.486 66 I HA 0.239 4.409 4.170 -0.000 0.000 0.263 66 I C -0.471 175.740 176.117 0.156 0.000 1.088 66 I CA -0.045 61.332 61.300 0.129 0.000 1.548 66 I CB -0.114 37.912 38.000 0.042 0.000 1.776 66 I HN 0.508 nan 8.210 nan 0.000 0.397 67 L N 1.830 123.232 121.223 0.297 0.000 2.456 67 L HA -0.227 4.113 4.340 -0.000 0.000 0.574 67 L C -1.618 175.413 176.870 0.270 0.000 1.000 67 L CA -0.109 54.941 54.840 0.350 0.000 1.269 67 L CB -0.419 41.782 42.059 0.236 0.000 1.865 67 L HN 0.105 nan 8.230 nan 0.000 0.941 68 F N 5.500 125.664 119.950 0.356 0.000 2.368 68 F HA 0.329 4.856 4.527 -0.000 0.000 0.362 68 F C 0.831 176.788 175.800 0.261 0.000 1.137 68 F CA -0.357 57.830 58.000 0.313 0.000 1.161 68 F CB 1.051 40.252 39.000 0.334 0.000 1.265 68 F HN 0.146 nan 8.300 nan 0.000 0.530 69 V N 3.637 123.712 119.914 0.268 0.000 2.096 69 V HA 0.254 4.374 4.120 -0.000 0.000 0.259 69 V C 0.814 176.997 176.094 0.148 0.000 1.420 69 V CA -0.359 62.081 62.300 0.233 0.000 1.336 69 V CB -0.072 31.836 31.823 0.142 0.000 1.394 69 V HN 0.830 nan 8.190 nan 0.000 0.494 70 G N 1.717 110.639 108.800 0.204 0.000 3.963 70 G HA2 0.379 4.339 3.960 -0.000 0.000 0.315 70 G HA3 0.379 4.339 3.960 -0.000 0.000 0.315 70 G C 0.444 175.440 174.900 0.161 0.000 1.254 70 G CA -0.176 45.011 45.100 0.146 0.000 1.395 70 G HN 0.476 nan 8.290 nan 0.000 0.538 71 T N 1.169 115.830 114.554 0.178 0.000 4.339 71 T HA 0.215 4.565 4.350 -0.000 0.000 0.431 71 T C 0.541 175.307 174.700 0.110 0.000 1.117 71 T CA 0.524 62.724 62.100 0.167 0.000 1.020 71 T CB -0.032 68.960 68.868 0.206 0.000 1.522 71 T HN 1.019 nan 8.240 nan 0.000 0.494 72 K N -0.516 119.958 120.400 0.123 0.000 7.548 72 K HA -0.230 4.090 4.320 -0.000 0.000 0.614 72 K C -0.640 175.910 176.600 -0.083 0.000 2.594 72 K CA 0.340 56.634 56.287 0.012 0.000 1.990 72 K CB -0.351 32.100 32.500 -0.082 0.000 2.036 72 K HN 0.492 nan 8.250 nan 0.000 0.281 73 R N 2.623 123.065 120.500 -0.097 0.000 4.263 73 R HA 0.328 4.668 4.340 -0.000 0.000 0.248 73 R C 0.580 176.859 176.300 -0.034 0.000 1.796 73 R CA 0.837 56.883 56.100 -0.090 0.000 1.518 73 R CB -0.208 30.057 30.300 -0.059 0.000 1.342 73 R HN 0.635 nan 8.270 nan 0.000 0.706 74 A N -0.811 121.990 122.820 -0.032 0.000 2.701 74 A HA 0.541 4.861 4.320 -0.000 0.000 0.241 74 A C 0.491 178.072 177.584 -0.006 0.000 1.231 74 A CA 0.236 52.261 52.037 -0.020 0.000 1.003 74 A CB 0.702 19.680 19.000 -0.036 0.000 1.281 74 A HN 0.314 nan 8.150 nan 0.000 0.600 75 A N 0.035 122.857 122.820 0.003 0.000 2.898 75 A HA 0.477 4.797 4.320 -0.000 0.000 0.192 75 A C 1.046 178.658 177.584 0.045 0.000 1.090 75 A CA 0.825 52.876 52.037 0.023 0.000 1.273 75 A CB -0.895 18.119 19.000 0.024 0.000 1.224 75 A HN 0.747 nan 8.150 nan 0.000 0.561 76 S N 0.769 116.497 115.700 0.047 0.000 2.303 76 S HA -0.129 4.341 4.470 -0.000 0.000 0.207 76 S C 1.610 176.297 174.600 0.146 0.000 1.025 76 S CA 1.040 59.296 58.200 0.093 0.000 0.953 76 S CB -0.814 62.411 63.200 0.042 0.000 0.932 76 S HN 0.722 nan 8.310 nan 0.000 0.472 77 E N 2.090 122.367 120.200 0.129 0.000 2.472 77 E HA 0.126 4.476 4.350 -0.000 0.000 0.200 77 E C 1.648 178.254 176.600 0.010 0.000 1.046 77 E CA 0.669 57.123 56.400 0.088 0.000 0.871 77 E CB -0.363 29.383 29.700 0.077 0.000 0.806 77 E HN 0.614 nan 8.360 nan 0.000 0.533 78 A N 0.829 123.663 122.820 0.022 0.000 2.067 78 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 78 A C 2.022 179.592 177.584 -0.024 0.000 1.156 78 A CA 0.676 52.709 52.037 -0.007 0.000 0.683 78 A CB 0.079 19.086 19.000 0.012 0.000 0.808 78 A HN 0.220 nan 8.150 nan 0.000 0.455 79 V N -0.315 119.607 119.914 0.015 0.000 3.596 79 V HA 0.102 4.222 4.120 -0.000 0.000 0.289 79 V C 1.445 177.465 176.094 -0.124 0.000 1.336 79 V CA 0.806 63.111 62.300 0.009 0.000 1.137 79 V CB -0.380 31.544 31.823 0.168 0.000 0.966 79 V HN 0.521 nan 8.190 nan 0.000 0.428 80 K N 1.545 121.821 120.400 -0.207 0.000 2.684 80 K HA 0.059 4.379 4.320 -0.000 0.000 0.215 80 K C 0.442 176.745 176.600 -0.495 0.000 1.073 80 K CA 0.048 55.978 56.287 -0.596 0.000 1.197 80 K CB 0.170 32.456 32.500 -0.357 0.000 0.955 80 K HN 0.657 nan 8.250 nan 0.000 0.473 81 D N -0.012 120.152 120.400 -0.394 0.000 2.714 81 D HA -0.026 4.614 4.640 -0.000 0.000 0.259 81 D C 1.376 177.473 176.300 -0.340 0.000 1.242 81 D CA 0.253 54.071 54.000 -0.303 0.000 1.106 81 D CB -0.697 39.973 40.800 -0.216 0.000 0.931 81 D HN -0.063 nan 8.370 nan 0.000 0.231 82 A N 0.095 122.730 122.820 -0.308 0.000 2.125 82 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 82 A C 2.155 179.510 177.584 -0.381 0.000 1.156 82 A CA 1.968 53.836 52.037 -0.282 0.000 0.671 82 A CB -1.224 17.649 19.000 -0.212 0.000 0.794 82 A HN 0.547 nan 8.150 nan 0.000 0.459 83 A N -1.223 121.207 122.820 -0.649 0.000 2.131 83 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 83 A C 1.193 178.569 177.584 -0.346 0.000 1.158 83 A CA 1.283 52.856 52.037 -0.774 0.000 0.665 83 A CB -0.305 18.064 19.000 -1.052 0.000 0.795 83 A HN 0.766 nan 8.150 nan 0.000 0.460 84 L N 0.217 121.194 121.223 -0.410 0.000 2.709 84 L HA 0.423 4.763 4.340 -0.000 0.000 0.236 84 L C 0.647 177.385 176.870 -0.221 0.000 1.266 84 L CA 0.869 55.515 54.840 -0.323 0.000 0.987 84 L CB 0.671 42.441 42.059 -0.481 0.000 1.306 84 L HN 0.248 nan 8.230 nan 0.000 0.467 85 S N -1.475 114.116 115.700 -0.181 0.000 2.290 85 S HA 0.241 4.711 4.470 -0.000 0.000 0.266 85 S C 0.434 174.966 174.600 -0.113 0.000 0.995 85 S CA -0.049 58.069 58.200 -0.137 0.000 1.482 85 S CB -0.196 62.925 63.200 -0.133 0.000 1.176 85 S HN 0.405 nan 8.310 nan 0.000 0.599 86 C N 2.013 121.242 119.300 -0.119 0.000 3.327 86 C HA 0.574 5.034 4.460 -0.000 0.000 0.366 86 C C 0.272 175.185 174.990 -0.128 0.000 2.438 86 C CA 0.085 59.048 59.018 -0.092 0.000 1.438 86 C CB 1.364 29.073 27.740 -0.052 0.000 2.876 86 C HN 0.633 nan 8.230 nan 0.000 0.483 87 D N 0.522 120.881 120.400 -0.069 0.000 2.390 87 D HA 0.020 4.660 4.640 -0.000 0.000 0.235 87 D C 0.183 176.470 176.300 -0.022 0.000 1.040 87 D CA 0.500 54.472 54.000 -0.048 0.000 0.923 87 D CB -0.602 40.214 40.800 0.025 0.000 0.886 87 D HN 0.660 nan 8.370 nan 0.000 0.532 88 Q N -0.995 118.785 119.800 -0.034 0.000 2.248 88 Q HA 0.612 4.952 4.340 -0.000 0.000 0.263 88 Q C -0.756 175.279 176.000 0.058 0.000 1.007 88 Q CA -0.769 55.130 55.803 0.160 0.000 0.877 88 Q CB 0.982 29.913 28.738 0.322 0.000 1.315 88 Q HN 0.031 nan 8.270 nan 0.000 0.454 89 F N 0.124 120.323 119.950 0.415 0.000 2.977 89 F HA 0.786 5.313 4.527 -0.000 0.000 0.317 89 F C -0.575 175.661 175.800 0.726 0.000 1.425 89 F CA -0.789 57.493 58.000 0.470 0.000 1.038 89 F CB 1.063 40.241 39.000 0.297 0.000 1.797 89 F HN 0.652 nan 8.300 nan 0.000 0.442 90 F N -1.740 118.532 119.950 0.537 0.000 2.728 90 F HA 0.543 5.070 4.527 -0.000 0.000 0.315 90 F C -2.320 173.663 175.800 0.305 0.000 1.096 90 F CA -1.261 56.983 58.000 0.406 0.000 0.997 90 F CB 0.568 39.718 39.000 0.251 0.000 1.252 90 F HN 0.093 nan 8.300 nan 0.000 0.458 91 V N 4.052 124.053 119.914 0.146 0.000 2.313 91 V HA 0.171 4.291 4.120 -0.000 0.000 0.262 91 V C 0.295 176.493 176.094 0.174 0.000 1.011 91 V CA -0.572 61.731 62.300 0.005 0.000 0.858 91 V CB 0.732 32.596 31.823 0.070 0.000 1.104 91 V HN 0.839 nan 8.190 nan 0.000 0.456 92 N N 1.155 119.994 118.700 0.231 0.000 2.567 92 N HA -0.031 4.709 4.740 -0.000 0.000 0.195 92 N C 0.134 175.811 175.510 0.278 0.000 1.242 92 N CA 0.420 53.671 53.050 0.335 0.000 0.884 92 N CB 0.119 38.887 38.487 0.467 0.000 1.007 92 N HN 0.665 nan 8.380 nan 0.000 0.450 93 H N -0.527 118.605 119.070 0.103 0.000 2.946 93 H HA 0.438 4.994 4.556 -0.000 0.000 0.365 93 H C -0.498 174.887 175.328 0.095 0.000 1.197 93 H CA -0.895 55.208 56.048 0.091 0.000 1.131 93 H CB 0.932 30.726 29.762 0.052 0.000 1.849 93 H HN -0.218 nan 8.280 nan 0.000 0.555 94 R N 0.932 121.544 120.500 0.186 0.000 3.853 94 R HA -0.182 4.158 4.340 -0.000 0.000 0.254 94 R C -0.816 175.585 176.300 0.168 0.000 0.565 94 R CA -0.031 56.162 56.100 0.154 0.000 1.000 94 R CB -0.941 29.433 30.300 0.124 0.000 0.943 94 R HN 0.503 nan 8.270 nan 0.000 0.331 95 W N 6.136 127.447 121.300 0.017 0.000 2.879 95 W HA -0.012 4.648 4.660 -0.000 0.000 0.388 95 W C -0.151 176.373 176.519 0.008 0.000 1.315 95 W CA -0.181 57.171 57.345 0.012 0.000 1.400 95 W CB 0.116 29.573 29.460 -0.004 0.000 1.537 95 W HN 0.475 nan 8.180 nan 0.000 0.554 96 L N 6.853 127.964 121.223 -0.188 0.000 2.628 96 L HA -0.006 4.334 4.340 -0.000 0.000 0.274 96 L C 1.559 178.353 176.870 -0.127 0.000 1.209 96 L CA 0.218 54.967 54.840 -0.153 0.000 0.930 96 L CB -0.403 41.514 42.059 -0.235 0.000 1.183 96 L HN 0.535 nan 8.230 nan 0.000 0.492 97 G N 2.091 110.993 108.800 0.171 0.000 2.340 97 G HA2 0.362 4.322 3.960 -0.000 0.000 0.245 97 G HA3 0.362 4.322 3.960 -0.000 0.000 0.245 97 G C 0.987 176.023 174.900 0.227 0.000 1.294 97 G CA 0.262 45.574 45.100 0.353 0.000 0.896 97 G HN 1.091 nan 8.290 nan 0.000 0.522 98 G N 2.127 111.164 108.800 0.395 0.000 2.179 98 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 98 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 98 G C 1.260 176.248 174.900 0.146 0.000 0.977 98 G CA 1.133 46.372 45.100 0.233 0.000 0.641 98 G HN 1.491 nan 8.290 nan 0.000 0.533 99 M N -1.193 118.383 119.600 -0.039 0.000 2.549 99 M HA 0.373 4.853 4.480 -0.000 0.000 0.260 99 M C 1.858 178.196 176.300 0.063 0.000 1.076 99 M CA 1.294 56.464 55.300 -0.217 0.000 1.090 99 M CB -0.117 32.057 32.600 -0.711 0.000 1.418 99 M HN 0.187 nan 8.290 nan 0.000 0.486 100 L N 0.077 121.492 121.223 0.320 0.000 2.276 100 L HA 0.037 4.377 4.340 -0.000 0.000 0.194 100 L C 2.540 179.565 176.870 0.258 0.000 1.099 100 L CA 2.156 57.207 54.840 0.352 0.000 0.800 100 L CB -0.896 41.449 42.059 0.477 0.000 0.994 100 L HN 0.507 nan 8.230 nan 0.000 0.475 101 T N -0.417 114.273 114.554 0.227 0.000 2.614 101 T HA -0.260 4.090 4.350 -0.000 0.000 0.263 101 T C 1.401 176.204 174.700 0.172 0.000 1.055 101 T CA 1.778 63.974 62.100 0.160 0.000 1.162 101 T CB -0.457 68.486 68.868 0.125 0.000 0.863 101 T HN 0.399 nan 8.240 nan 0.000 0.414 102 N N -0.613 118.179 118.700 0.153 0.000 2.482 102 N HA -0.029 4.710 4.740 -0.000 0.000 0.220 102 N C 0.725 176.308 175.510 0.121 0.000 1.255 102 N CA -0.215 52.901 53.050 0.110 0.000 0.850 102 N CB -0.373 38.152 38.487 0.064 0.000 1.127 102 N HN 0.645 nan 8.380 nan 0.000 0.475 103 W N 1.079 122.375 121.300 -0.006 0.000 2.662 103 W HA -0.080 4.580 4.660 -0.000 0.000 0.249 103 W C 1.334 177.836 176.519 -0.029 0.000 1.251 103 W CA 0.547 57.874 57.345 -0.030 0.000 1.277 103 W CB 0.077 29.522 29.460 -0.025 0.000 1.140 103 W HN -0.028 nan 8.180 nan 0.000 0.645 104 K N 0.302 120.744 120.400 0.070 0.000 2.745 104 K HA 0.078 4.398 4.320 -0.000 0.000 0.223 104 K C 0.159 176.683 176.600 -0.125 0.000 1.057 104 K CA 0.845 57.116 56.287 -0.028 0.000 1.217 104 K CB -0.107 32.430 32.500 0.062 0.000 0.993 104 K HN 0.028 nan 8.250 nan 0.000 0.478 105 T N -2.109 112.316 114.554 -0.215 0.000 3.345 105 T HA 0.013 4.363 4.350 -0.000 0.000 0.273 105 T C 0.710 175.260 174.700 -0.250 0.000 0.853 105 T CA -0.263 61.723 62.100 -0.190 0.000 0.812 105 T CB 0.384 69.189 68.868 -0.105 0.000 1.246 105 T HN -0.006 nan 8.240 nan 0.000 0.737 106 V N 2.298 122.008 119.914 -0.340 0.000 3.541 106 V HA 0.153 4.273 4.120 -0.000 0.000 0.267 106 V C 2.370 178.139 176.094 -0.543 0.000 1.213 106 V CA 1.102 63.181 62.300 -0.368 0.000 1.149 106 V CB -0.390 31.249 31.823 -0.307 0.000 0.822 106 V HN 0.334 nan 8.190 nan 0.000 0.462 107 R N 1.447 121.488 120.500 -0.766 0.000 2.080 107 R HA -0.080 4.260 4.340 -0.000 0.000 0.222 107 R C 2.009 178.051 176.300 -0.429 0.000 1.107 107 R CA 1.135 56.715 56.100 -0.868 0.000 0.980 107 R CB -0.072 29.450 30.300 -1.296 0.000 0.879 107 R HN 0.615 nan 8.270 nan 0.000 0.439 108 Q N 0.183 119.790 119.800 -0.321 0.000 2.482 108 Q HA 0.051 4.391 4.340 -0.000 0.000 0.209 108 Q C 1.177 177.079 176.000 -0.163 0.000 0.961 108 Q CA 0.756 56.442 55.803 -0.195 0.000 0.945 108 Q CB 0.374 29.023 28.738 -0.149 0.000 1.012 108 Q HN 0.206 nan 8.270 nan 0.000 0.515 109 S N 0.609 116.192 115.700 -0.196 0.000 2.425 109 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 109 S C 1.653 176.178 174.600 -0.124 0.000 1.024 109 S CA 0.458 58.567 58.200 -0.152 0.000 0.951 109 S CB 0.080 63.178 63.200 -0.169 0.000 0.796 109 S HN 0.252 nan 8.310 nan 0.000 0.498 110 I N 1.443 121.932 120.570 -0.135 0.000 3.462 110 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 110 I C 2.064 178.140 176.117 -0.067 0.000 1.236 110 I CA 0.471 61.719 61.300 -0.085 0.000 1.418 110 I CB -0.168 37.794 38.000 -0.064 0.000 1.102 110 I HN 0.093 nan 8.210 nan 0.000 0.441 111 K N 1.611 121.956 120.400 -0.092 0.000 2.152 111 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 111 K C 2.280 178.849 176.600 -0.053 0.000 1.048 111 K CA 1.558 57.803 56.287 -0.070 0.000 0.933 111 K CB 0.013 32.458 32.500 -0.091 0.000 0.721 111 K HN 0.274 nan 8.250 nan 0.000 0.447 112 R N 0.332 120.797 120.500 -0.060 0.000 2.080 112 R HA -0.039 4.301 4.340 -0.000 0.000 0.222 112 R C 2.260 178.539 176.300 -0.036 0.000 1.107 112 R CA 0.501 56.574 56.100 -0.045 0.000 0.980 112 R CB -0.183 30.088 30.300 -0.049 0.000 0.879 112 R HN 0.179 nan 8.270 nan 0.000 0.439 113 L N 1.530 122.729 121.223 -0.041 0.000 2.549 113 L HA -0.058 4.282 4.340 -0.000 0.000 0.230 113 L C 1.281 178.140 176.870 -0.018 0.000 1.162 113 L CA 1.641 56.463 54.840 -0.029 0.000 0.834 113 L CB -0.058 41.980 42.059 -0.035 0.000 0.947 113 L HN 0.077 nan 8.230 nan 0.000 0.452 114 K N -1.357 119.031 120.400 -0.020 0.000 2.352 114 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 114 K C 1.107 177.697 176.600 -0.017 0.000 1.038 114 K CA 0.609 56.889 56.287 -0.011 0.000 1.023 114 K CB 0.290 32.786 32.500 -0.006 0.000 0.840 114 K HN 0.243 nan 8.250 nan 0.000 0.519 115 D N 0.640 121.027 120.400 -0.021 0.000 2.277 115 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 115 D C 1.460 177.747 176.300 -0.022 0.000 0.962 115 D CA 0.593 54.580 54.000 -0.021 0.000 0.865 115 D CB 0.286 41.074 40.800 -0.019 0.000 0.939 115 D HN -0.031 nan 8.370 nan 0.000 0.510 116 L N 0.513 121.724 121.223 -0.019 0.000 2.209 116 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 116 L C 2.032 178.885 176.870 -0.029 0.000 1.094 116 L CA 1.406 56.236 54.840 -0.015 0.000 0.790 116 L CB -0.875 41.180 42.059 -0.006 0.000 0.932 116 L HN 0.203 nan 8.230 nan 0.000 0.447 117 E N -1.587 118.597 120.200 -0.027 0.000 2.276 117 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 117 E C 0.907 177.479 176.600 -0.046 0.000 0.983 117 E CA 0.431 56.812 56.400 -0.032 0.000 0.861 117 E CB -0.472 29.221 29.700 -0.012 0.000 0.817 117 E HN 0.081 nan 8.360 nan 0.000 0.485 118 T N 1.173 115.703 114.554 -0.040 0.000 3.624 118 T HA 0.071 4.421 4.350 -0.000 0.000 0.231 118 T C 0.506 175.162 174.700 -0.072 0.000 0.865 118 T CA 0.291 62.362 62.100 -0.048 0.000 0.926 118 T CB -0.136 68.714 68.868 -0.030 0.000 1.189 118 T HN 0.237 nan 8.240 nan 0.000 0.640 119 Q N -0.503 119.233 119.800 -0.107 0.000 1.480 119 Q HA -0.022 4.318 4.340 -0.000 0.000 0.150 119 Q C 1.559 177.397 176.000 -0.270 0.000 0.685 119 Q CA 0.589 56.293 55.803 -0.165 0.000 0.680 119 Q CB -0.574 28.108 28.738 -0.093 0.000 1.161 119 Q HN 0.331 nan 8.270 nan 0.000 0.352 120 S N 1.630 117.222 115.700 -0.179 0.000 2.369 120 S HA -0.249 4.221 4.470 -0.000 0.000 0.299 120 S C 1.226 175.628 174.600 -0.329 0.000 1.123 120 S CA 2.861 60.964 58.200 -0.162 0.000 1.430 120 S CB -0.114 63.025 63.200 -0.102 0.000 1.297 120 S HN 0.676 nan 8.310 nan 0.000 0.463 121 Q N 0.871 120.418 119.800 -0.422 0.000 2.165 121 Q HA 0.386 4.726 4.340 -0.000 0.000 0.245 121 Q C -1.319 174.173 176.000 -0.847 0.000 0.841 121 Q CA -0.156 55.245 55.803 -0.670 0.000 1.078 121 Q CB -0.516 28.125 28.738 -0.162 0.000 1.169 121 Q HN 0.547 nan 8.270 nan 0.000 0.475 122 D N 0.050 119.968 120.400 -0.802 0.000 2.248 122 D HA 0.545 5.185 4.640 -0.000 0.000 0.246 122 D C 0.857 176.920 176.300 -0.394 0.000 1.027 122 D CA 0.244 53.974 54.000 -0.452 0.000 0.853 122 D CB 1.514 42.174 40.800 -0.233 0.000 1.243 122 D HN 0.169 nan 8.370 nan 0.000 0.462 123 G N 2.093 110.828 108.800 -0.108 0.000 2.704 123 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.344 123 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.344 123 G C 0.444 175.491 174.900 0.245 0.000 1.200 123 G CA 0.914 46.048 45.100 0.057 0.000 0.962 123 G HN 0.921 nan 8.290 nan 0.000 0.552 124 T N -1.038 113.624 114.554 0.180 0.000 2.761 124 T HA 0.602 4.952 4.350 -0.000 0.000 0.296 124 T C 0.483 175.449 174.700 0.444 0.000 0.934 124 T CA 0.804 63.056 62.100 0.253 0.000 1.091 124 T CB 0.636 69.574 68.868 0.117 0.000 0.896 124 T HN 1.905 nan 8.240 nan 0.000 0.515 125 F N -0.555 119.393 119.950 -0.004 0.000 2.517 125 F HA 0.146 4.673 4.527 -0.000 0.000 0.456 125 F C 0.594 176.392 175.800 -0.003 0.000 0.881 125 F CA -0.530 57.468 58.000 -0.004 0.000 0.672 125 F CB -0.276 38.722 39.000 -0.003 0.000 1.401 125 F HN 0.448 nan 8.300 nan 0.000 0.513 126 D N 1.858 121.843 120.400 -0.692 0.000 2.290 126 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 126 D C 1.391 177.541 176.300 -0.251 0.000 0.967 126 D CA 1.005 54.631 54.000 -0.624 0.000 0.893 126 D CB 0.098 40.448 40.800 -0.750 0.000 1.037 126 D HN 0.107 nan 8.370 nan 0.000 0.477 127 K N 0.441 120.753 120.400 -0.147 0.000 2.943 127 K HA 0.010 4.330 4.320 -0.000 0.000 0.332 127 K C 1.356 177.928 176.600 -0.048 0.000 1.060 127 K CA -0.192 56.052 56.287 -0.073 0.000 1.052 127 K CB -0.198 32.284 32.500 -0.031 0.000 1.033 127 K HN -0.026 nan 8.250 nan 0.000 0.440 128 L N -1.726 119.483 121.223 -0.024 0.000 3.640 128 L HA -0.375 3.965 4.340 -0.000 0.000 0.053 128 L C -0.055 176.801 176.870 -0.023 0.000 4.284 128 L CA 2.966 57.797 54.840 -0.016 0.000 0.728 128 L CB -2.400 39.655 42.059 -0.007 0.000 3.467 128 L HN 0.994 nan 8.230 nan 0.000 0.808 129 T N -3.527 111.009 114.554 -0.030 0.000 2.792 129 T HA 0.475 4.825 4.350 -0.000 0.000 0.303 129 T C 0.404 175.078 174.700 -0.044 0.000 1.310 129 T CA -0.401 61.679 62.100 -0.032 0.000 1.007 129 T CB 1.978 70.832 68.868 -0.022 0.000 1.335 129 T HN 0.271 nan 8.240 nan 0.000 0.504 130 K N 0.256 120.631 120.400 -0.042 0.000 2.365 130 K HA 0.107 4.427 4.320 -0.000 0.000 0.197 130 K C 1.813 178.394 176.600 -0.032 0.000 1.042 130 K CA 0.407 56.666 56.287 -0.046 0.000 0.987 130 K CB 0.006 32.480 32.500 -0.043 0.000 0.779 130 K HN 0.603 nan 8.250 nan 0.000 0.484 131 K N 1.693 122.079 120.400 -0.024 0.000 2.155 131 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 131 K C 1.728 178.319 176.600 -0.014 0.000 1.052 131 K CA 1.089 57.367 56.287 -0.016 0.000 0.948 131 K CB 0.195 32.688 32.500 -0.013 0.000 0.728 131 K HN -0.074 nan 8.250 nan 0.000 0.448 132 E N 0.518 120.708 120.200 -0.017 0.000 2.409 132 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 132 E C 1.201 177.795 176.600 -0.009 0.000 1.024 132 E CA 0.932 57.325 56.400 -0.011 0.000 0.861 132 E CB 0.041 29.734 29.700 -0.012 0.000 0.788 132 E HN 0.396 nan 8.360 nan 0.000 0.521 133 A N 0.437 123.244 122.820 -0.021 0.000 1.824 133 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 133 A C 2.018 179.601 177.584 -0.001 0.000 1.244 133 A CA 1.240 53.267 52.037 -0.017 0.000 0.604 133 A CB -1.001 17.977 19.000 -0.037 0.000 0.900 133 A HN 0.377 nan 8.150 nan 0.000 0.455 134 L N -1.516 119.704 121.223 -0.005 0.000 2.156 134 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 134 L C 1.642 178.513 176.870 0.001 0.000 1.095 134 L CA 1.727 56.567 54.840 -0.000 0.000 0.770 134 L CB -0.524 41.534 42.059 -0.002 0.000 0.914 134 L HN 0.318 nan 8.230 nan 0.000 0.439 135 M N -0.780 118.819 119.600 -0.001 0.000 2.608 135 M HA 0.179 4.659 4.480 -0.000 0.000 0.224 135 M C 1.277 177.577 176.300 0.000 0.000 1.204 135 M CA 0.402 55.702 55.300 -0.001 0.000 0.984 135 M CB -0.282 32.316 32.600 -0.003 0.000 1.691 135 M HN 0.155 nan 8.290 nan 0.000 0.469 136 R N -1.735 118.768 120.500 0.004 0.000 2.570 136 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 136 R C 1.312 177.619 176.300 0.012 0.000 0.968 136 R CA 1.350 57.454 56.100 0.007 0.000 1.514 136 R CB -0.008 30.297 30.300 0.009 0.000 1.719 136 R HN 0.372 nan 8.270 nan 0.000 0.503 137 T N -0.640 113.924 114.554 0.017 0.000 3.035 137 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 137 T C 1.637 176.343 174.700 0.010 0.000 1.109 137 T CA 0.923 63.036 62.100 0.021 0.000 1.119 137 T CB -0.313 68.574 68.868 0.032 0.000 0.900 137 T HN 0.386 nan 8.240 nan 0.000 0.503 138 R N 1.245 121.748 120.500 0.005 0.000 2.316 138 R HA 0.146 4.486 4.340 -0.000 0.000 0.202 138 R C 2.269 178.565 176.300 -0.007 0.000 1.029 138 R CA 0.975 57.074 56.100 -0.001 0.000 1.018 138 R CB -0.394 29.905 30.300 -0.001 0.000 0.888 138 R HN 0.473 nan 8.270 nan 0.000 0.471 139 E N 1.377 121.574 120.200 -0.006 0.000 2.122 139 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 139 E C 1.442 178.033 176.600 -0.016 0.000 0.977 139 E CA 0.548 56.941 56.400 -0.012 0.000 0.820 139 E CB 0.122 29.816 29.700 -0.010 0.000 0.770 139 E HN 0.300 nan 8.360 nan 0.000 0.462 140 L N 2.522 123.740 121.223 -0.008 0.000 1.955 140 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 140 L C 2.522 179.381 176.870 -0.018 0.000 1.072 140 L CA 2.382 57.217 54.840 -0.009 0.000 0.755 140 L CB -1.198 40.863 42.059 0.003 0.000 0.888 140 L HN 0.316 nan 8.230 nan 0.000 0.432 141 E N -0.456 119.734 120.200 -0.015 0.000 2.526 141 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 141 E C 1.586 178.162 176.600 -0.041 0.000 1.091 141 E CA 0.394 56.778 56.400 -0.026 0.000 0.880 141 E CB -0.115 29.574 29.700 -0.018 0.000 0.873 141 E HN 0.362 nan 8.360 nan 0.000 0.527 142 K N 1.232 121.610 120.400 -0.037 0.000 2.262 142 K HA 0.026 4.346 4.320 -0.000 0.000 0.200 142 K C 1.913 178.478 176.600 -0.058 0.000 1.049 142 K CA 0.536 56.797 56.287 -0.043 0.000 0.979 142 K CB 0.137 32.618 32.500 -0.032 0.000 0.773 142 K HN 0.414 nan 8.250 nan 0.000 0.474 143 L N -2.097 119.090 121.223 -0.059 0.000 3.066 143 L HA 0.386 4.726 4.340 -0.000 0.000 0.265 143 L C 0.922 177.748 176.870 -0.073 0.000 1.232 143 L CA -0.235 54.561 54.840 -0.074 0.000 1.031 143 L CB 0.545 42.559 42.059 -0.074 0.000 1.379 143 L HN -0.236 nan 8.230 nan 0.000 0.563 144 E N 1.818 121.979 120.200 -0.065 0.000 2.127 144 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 144 E C 1.589 178.143 176.600 -0.077 0.000 0.964 144 E CA 1.028 57.398 56.400 -0.051 0.000 0.832 144 E CB -0.007 29.677 29.700 -0.027 0.000 0.790 144 E HN 0.742 nan 8.360 nan 0.000 0.465 145 N N 1.230 119.855 118.700 -0.126 0.000 2.459 145 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 145 N C 1.580 176.970 175.510 -0.200 0.000 1.046 145 N CA 1.340 54.256 53.050 -0.223 0.000 0.904 145 N CB 0.086 38.314 38.487 -0.432 0.000 0.964 145 N HN 0.071 nan 8.380 nan 0.000 0.444 146 S N 0.967 116.581 115.700 -0.142 0.000 2.583 146 S HA 0.204 4.674 4.470 -0.000 0.000 0.203 146 S C 0.957 175.452 174.600 -0.175 0.000 0.952 146 S CA -0.480 57.653 58.200 -0.111 0.000 0.887 146 S CB -0.716 62.428 63.200 -0.092 0.000 0.857 146 S HN 0.105 nan 8.310 nan 0.000 0.611 147 L N 2.827 123.952 121.223 -0.164 0.000 2.774 147 L HA 0.303 4.643 4.340 -0.000 0.000 0.284 147 L C 1.181 177.947 176.870 -0.174 0.000 1.149 147 L CA 0.171 54.911 54.840 -0.167 0.000 1.069 147 L CB -0.100 41.884 42.059 -0.125 0.000 1.407 147 L HN 0.726 nan 8.230 nan 0.000 0.460 148 G N 1.042 109.680 108.800 -0.269 0.000 3.215 148 G HA2 0.098 4.058 3.960 -0.000 0.000 0.236 148 G HA3 0.098 4.058 3.960 -0.000 0.000 0.236 148 G C 0.987 175.855 174.900 -0.053 0.000 1.029 148 G CA 0.420 45.290 45.100 -0.382 0.000 0.909 148 G HN 0.638 nan 8.290 nan 0.000 0.543 149 G N 0.317 109.069 108.800 -0.081 0.000 3.337 149 G HA2 0.399 4.359 3.960 -0.000 0.000 0.246 149 G HA3 0.399 4.359 3.960 -0.000 0.000 0.246 149 G C 0.655 175.177 174.900 -0.630 0.000 1.131 149 G CA 0.278 45.308 45.100 -0.117 0.000 0.773 149 G HN 0.423 nan 8.290 nan 0.000 0.544 150 I N -0.767 119.607 120.570 -0.327 0.000 4.661 150 I HA 0.129 4.299 4.170 -0.000 0.000 0.372 150 I C 2.125 178.240 176.117 -0.003 0.000 1.209 150 I CA 0.205 61.394 61.300 -0.185 0.000 1.313 150 I CB 0.157 38.155 38.000 -0.003 0.000 1.949 150 I HN 0.144 nan 8.210 nan 0.000 0.651 151 K N 0.344 120.790 120.400 0.077 0.000 2.173 151 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 151 K C 0.008 176.707 176.600 0.165 0.000 1.046 151 K CA 2.150 58.511 56.287 0.123 0.000 0.929 151 K CB -0.046 32.553 32.500 0.166 0.000 0.720 151 K HN 0.267 nan 8.250 nan 0.000 0.453 152 D N -0.156 120.410 120.400 0.276 0.000 2.914 152 D HA 0.134 4.774 4.640 -0.000 0.000 0.349 152 D C -0.952 175.528 176.300 0.300 0.000 1.540 152 D CA -0.048 54.106 54.000 0.257 0.000 0.778 152 D CB 0.648 41.595 40.800 0.245 0.000 1.213 152 D HN 0.180 nan 8.370 nan 0.000 0.451 153 M N 1.119 120.817 119.600 0.162 0.000 2.022 153 M HA 0.362 4.842 4.480 -0.000 0.000 0.298 153 M C 0.029 176.419 176.300 0.150 0.000 0.909 153 M CA -0.332 54.992 55.300 0.040 0.000 0.914 153 M CB 1.498 33.783 32.600 -0.523 0.000 1.486 153 M HN 0.044 nan 8.290 nan 0.000 0.415 154 G N 2.402 111.304 108.800 0.170 0.000 4.084 154 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 154 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 154 G C 0.234 175.047 174.900 -0.144 0.000 1.303 154 G CA -0.017 45.265 45.100 0.302 0.000 1.289 154 G HN 0.821 nan 8.290 nan 0.000 0.609 155 G N -0.142 108.352 108.800 -0.511 0.000 3.039 155 G HA2 0.650 4.609 3.960 -0.000 0.000 0.202 155 G HA3 0.650 4.609 3.960 -0.000 0.000 0.202 155 G C -1.278 173.166 174.900 -0.761 0.000 1.151 155 G CA -0.736 44.035 45.100 -0.548 0.000 0.836 155 G HN 0.795 nan 8.290 nan 0.000 0.598 156 L N -1.934 119.036 121.223 -0.422 0.000 2.436 156 L HA 0.683 5.023 4.340 -0.000 0.000 0.268 156 L C -3.015 173.758 176.870 -0.163 0.000 0.974 156 L CA -2.162 52.475 54.840 -0.339 0.000 0.826 156 L CB 2.099 44.004 42.059 -0.256 0.000 1.291 156 L HN 0.145 nan 8.230 nan 0.000 0.406 157 P HA 0.140 nan 4.420 nan 0.000 0.268 157 P C -0.542 176.768 177.300 0.017 0.000 1.205 157 P CA -0.144 62.950 63.100 -0.009 0.000 0.771 157 P CB 0.625 32.344 31.700 0.031 0.000 0.858 158 D N 1.163 121.593 120.400 0.050 0.000 2.360 158 D HA 0.260 4.899 4.640 -0.000 0.000 0.210 158 D C 0.048 176.415 176.300 0.112 0.000 1.047 158 D CA 0.061 54.098 54.000 0.061 0.000 0.854 158 D CB 0.450 41.284 40.800 0.057 0.000 0.936 158 D HN 0.351 nan 8.370 nan 0.000 0.514 159 A N 0.753 123.669 122.820 0.160 0.000 2.458 159 A HA 0.360 4.680 4.320 -0.000 0.000 0.304 159 A C -1.029 176.755 177.584 0.334 0.000 1.026 159 A CA -0.722 51.492 52.037 0.296 0.000 1.021 159 A CB 0.229 19.526 19.000 0.495 0.000 1.479 159 A HN 0.079 nan 8.150 nan 0.000 0.385 160 L N 1.393 122.787 121.223 0.285 0.000 2.540 160 L HA 0.869 5.209 4.340 -0.000 0.000 0.215 160 L C -0.307 176.805 176.870 0.403 0.000 1.204 160 L CA 0.069 55.053 54.840 0.239 0.000 0.841 160 L CB 0.638 42.781 42.059 0.140 0.000 1.420 160 L HN 1.002 nan 8.230 nan 0.000 0.519 161 F N 1.791 121.774 119.950 0.055 0.000 3.667 161 F HA 0.386 4.913 4.527 -0.000 0.000 0.396 161 F C -1.205 174.610 175.800 0.025 0.000 1.173 161 F CA -1.006 57.014 58.000 0.033 0.000 1.453 161 F CB 0.241 39.110 39.000 -0.219 0.000 2.117 161 F HN 0.285 nan 8.300 nan 0.000 0.789 162 V N 5.260 125.023 119.914 -0.251 0.000 2.612 162 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 162 V C 1.136 176.995 176.094 -0.393 0.000 1.046 162 V CA -0.181 61.944 62.300 -0.292 0.000 0.946 162 V CB 1.701 33.440 31.823 -0.141 0.000 1.003 162 V HN 0.965 nan 8.190 nan 0.000 0.459 163 I N 0.808 121.213 120.570 -0.275 0.000 2.060 163 I HA 0.011 4.181 4.170 -0.000 0.000 0.233 163 I C 0.964 177.033 176.117 -0.080 0.000 1.054 163 I CA 1.681 62.873 61.300 -0.180 0.000 1.318 163 I CB 0.192 38.156 38.000 -0.060 0.000 1.054 163 I HN 0.933 nan 8.210 nan 0.000 0.395 164 D N -0.335 120.050 120.400 -0.026 0.000 2.175 164 D HA 0.388 5.028 4.640 -0.000 0.000 0.248 164 D C 0.588 176.869 176.300 -0.032 0.000 1.047 164 D CA 0.359 54.357 54.000 -0.004 0.000 0.883 164 D CB 2.017 42.834 40.800 0.027 0.000 1.180 164 D HN 0.376 nan 8.370 nan 0.000 0.438 165 A N 3.166 125.957 122.820 -0.049 0.000 1.874 165 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 165 A C 1.478 178.936 177.584 -0.209 0.000 1.189 165 A CA 1.601 53.578 52.037 -0.100 0.000 0.615 165 A CB -0.424 18.534 19.000 -0.070 0.000 0.830 165 A HN 0.696 nan 8.150 nan 0.000 0.443 166 D N -1.902 118.382 120.400 -0.194 0.000 2.363 166 D HA -0.113 4.527 4.640 -0.000 0.000 0.220 166 D C 1.266 177.310 176.300 -0.427 0.000 0.994 166 D CA 1.200 54.947 54.000 -0.421 0.000 0.890 166 D CB -0.562 40.191 40.800 -0.077 0.000 0.906 166 D HN 0.586 nan 8.370 nan 0.000 0.530 167 H N -0.074 118.839 119.070 -0.262 0.000 2.553 167 H HA 0.200 4.756 4.556 -0.000 0.000 0.265 167 H C -0.051 175.186 175.328 -0.152 0.000 0.964 167 H CA 0.430 56.392 56.048 -0.142 0.000 1.156 167 H CB 0.360 30.085 29.762 -0.060 0.000 1.411 167 H HN -0.078 nan 8.280 nan 0.000 0.558 168 E N 0.088 120.114 120.200 -0.289 0.000 3.588 168 E HA 0.093 4.443 4.350 -0.000 0.000 0.213 168 E C 0.381 176.806 176.600 -0.291 0.000 1.168 168 E CA -0.264 55.956 56.400 -0.298 0.000 1.254 168 E CB -0.003 29.551 29.700 -0.244 0.000 1.302 168 E HN 0.557 nan 8.360 nan 0.000 0.429 169 H N 1.754 120.731 119.070 -0.153 0.000 2.267 169 H HA -0.072 4.484 4.556 -0.000 0.000 0.302 169 H C 2.108 177.338 175.328 -0.163 0.000 1.056 169 H CA 1.372 57.346 56.048 -0.123 0.000 1.269 169 H CB 0.081 29.797 29.762 -0.077 0.000 1.385 169 H HN 0.315 nan 8.280 nan 0.000 0.501 170 I N 0.040 120.605 120.570 -0.008 0.000 2.399 170 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 170 I C 2.183 178.114 176.117 -0.310 0.000 1.146 170 I CA 1.468 62.716 61.300 -0.087 0.000 1.412 170 I CB -1.436 36.563 38.000 -0.002 0.000 1.076 170 I HN 0.080 nan 8.210 nan 0.000 0.432 171 A N 2.611 125.136 122.820 -0.491 0.000 1.838 171 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 171 A C 2.366 179.683 177.584 -0.446 0.000 1.273 171 A CA 1.298 52.840 52.037 -0.824 0.000 0.602 171 A CB -1.024 17.439 19.000 -0.895 0.000 0.934 171 A HN 0.366 nan 8.150 nan 0.000 0.461 172 I N 0.084 120.474 120.570 -0.300 0.000 2.181 172 I HA -0.364 3.806 4.170 -0.000 0.000 0.247 172 I C 2.626 178.665 176.117 -0.131 0.000 1.081 172 I CA 2.296 63.489 61.300 -0.179 0.000 1.340 172 I CB -0.342 37.576 38.000 -0.137 0.000 1.036 172 I HN 0.491 nan 8.210 nan 0.000 0.417 173 K N 0.979 121.313 120.400 -0.110 0.000 2.155 173 K HA -0.216 4.104 4.320 -0.000 0.000 0.203 173 K C 2.073 178.630 176.600 -0.072 0.000 1.052 173 K CA 1.411 57.659 56.287 -0.066 0.000 0.948 173 K CB -0.011 32.471 32.500 -0.030 0.000 0.728 173 K HN 0.335 nan 8.250 nan 0.000 0.448 174 E N -0.050 120.084 120.200 -0.110 0.000 2.152 174 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 174 E C 1.648 178.220 176.600 -0.047 0.000 0.983 174 E CA 0.795 57.155 56.400 -0.067 0.000 0.818 174 E CB -0.014 29.637 29.700 -0.082 0.000 0.758 174 E HN 0.390 nan 8.360 nan 0.000 0.467 175 A N 1.530 124.298 122.820 -0.087 0.000 1.832 175 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 175 A C 1.888 179.450 177.584 -0.037 0.000 1.200 175 A CA 1.699 53.707 52.037 -0.048 0.000 0.610 175 A CB -0.918 18.043 19.000 -0.065 0.000 0.842 175 A HN 0.303 nan 8.150 nan 0.000 0.444 176 N N 0.956 119.624 118.700 -0.053 0.000 2.247 176 N HA -0.202 4.537 4.740 -0.000 0.000 0.189 176 N C 1.502 176.990 175.510 -0.036 0.000 1.009 176 N CA 1.333 54.353 53.050 -0.051 0.000 0.872 176 N CB -0.503 37.947 38.487 -0.062 0.000 0.980 176 N HN 0.696 nan 8.380 nan 0.000 0.436 177 N N 0.320 119.003 118.700 -0.028 0.000 2.381 177 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 177 N C 1.141 176.648 175.510 -0.005 0.000 1.025 177 N CA 0.708 53.749 53.050 -0.015 0.000 0.888 177 N CB 0.026 38.508 38.487 -0.007 0.000 0.965 177 N HN 0.194 nan 8.380 nan 0.000 0.438 178 L N -0.783 120.438 121.223 -0.003 0.000 2.347 178 L HA 0.353 4.693 4.340 -0.000 0.000 0.196 178 L C 1.326 178.193 176.870 -0.004 0.000 1.072 178 L CA 1.570 56.413 54.840 0.004 0.000 0.817 178 L CB -0.183 41.886 42.059 0.016 0.000 1.029 178 L HN 0.343 nan 8.230 nan 0.000 0.478 179 G N -0.681 108.113 108.800 -0.011 0.000 2.321 179 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.219 179 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.219 179 G C -0.396 174.498 174.900 -0.011 0.000 1.057 179 G CA -0.477 44.614 45.100 -0.015 0.000 0.849 179 G HN -0.003 nan 8.290 nan 0.000 0.520 180 I N 1.566 122.131 120.570 -0.009 0.000 2.523 180 I HA 0.290 4.460 4.170 -0.000 0.000 0.281 180 I C -2.247 173.872 176.117 0.005 0.000 1.126 180 I CA -3.154 58.153 61.300 0.011 0.000 1.187 180 I CB 0.286 38.303 38.000 0.027 0.000 1.478 180 I HN -0.146 nan 8.210 nan 0.000 0.522 181 P HA -0.067 nan 4.420 nan 0.000 0.252 181 P C -0.016 177.203 177.300 -0.135 0.000 1.147 181 P CA 0.690 63.718 63.100 -0.121 0.000 0.779 181 P CB 0.347 31.983 31.700 -0.105 0.000 0.733 182 V N 4.993 124.803 119.914 -0.175 0.000 2.975 182 V HA 0.536 4.656 4.120 -0.000 0.000 0.318 182 V C 0.187 176.197 176.094 -0.140 0.000 1.077 182 V CA -0.479 61.825 62.300 0.006 0.000 1.000 182 V CB 1.194 33.056 31.823 0.066 0.000 1.066 182 V HN 0.279 nan 8.190 nan 0.000 0.452 183 F N 0.498 120.591 119.950 0.239 0.000 2.577 183 F HA 0.878 5.405 4.527 -0.000 0.000 0.318 183 F C 0.098 176.087 175.800 0.315 0.000 1.065 183 F CA -0.892 57.312 58.000 0.341 0.000 0.929 183 F CB 2.220 41.457 39.000 0.396 0.000 1.237 183 F HN 0.634 nan 8.300 nan 0.000 0.468 184 A N 2.837 125.904 122.820 0.413 0.000 2.534 184 A HA 0.488 4.808 4.320 -0.000 0.000 0.300 184 A C -0.856 176.806 177.584 0.130 0.000 1.054 184 A CA -0.730 51.425 52.037 0.195 0.000 0.858 184 A CB 0.565 19.599 19.000 0.057 0.000 1.333 184 A HN 0.924 nan 8.150 nan 0.000 0.391 185 I N 1.381 122.018 120.570 0.113 0.000 2.598 185 I HA 0.525 4.695 4.170 -0.000 0.000 0.284 185 I C -0.115 176.018 176.117 0.026 0.000 1.140 185 I CA -0.270 61.073 61.300 0.071 0.000 1.420 185 I CB 0.930 38.981 38.000 0.085 0.000 1.387 185 I HN 0.634 nan 8.210 nan 0.000 0.553 186 V N 3.235 123.153 119.914 0.006 0.000 2.376 186 V HA 0.439 4.559 4.120 -0.000 0.000 0.287 186 V C -0.179 175.933 176.094 0.029 0.000 1.015 186 V CA -0.642 61.657 62.300 -0.001 0.000 0.834 186 V CB 1.056 32.852 31.823 -0.045 0.000 1.001 186 V HN 0.912 nan 8.190 nan 0.000 0.428 187 D N 4.065 124.501 120.400 0.060 0.000 2.025 187 D HA 0.151 4.791 4.640 -0.000 0.000 0.270 187 D C 1.110 177.499 176.300 0.149 0.000 1.135 187 D CA 1.096 55.150 54.000 0.091 0.000 0.978 187 D CB 0.542 41.396 40.800 0.090 0.000 1.178 187 D HN 0.916 nan 8.370 nan 0.000 0.487 188 T N -1.687 112.990 114.554 0.206 0.000 3.315 188 T HA 0.375 4.725 4.350 -0.000 0.000 0.275 188 T C -0.122 174.832 174.700 0.424 0.000 1.598 188 T CA -0.042 62.273 62.100 0.359 0.000 1.368 188 T CB -1.131 68.001 68.868 0.439 0.000 1.079 188 T HN 0.611 nan 8.240 nan 0.000 0.703 189 N N -1.532 117.351 118.700 0.306 0.000 1.912 189 N HA 0.002 4.742 4.740 -0.000 0.000 0.255 189 N C -0.399 175.217 175.510 0.176 0.000 1.405 189 N CA -0.559 52.664 53.050 0.289 0.000 0.728 189 N CB 0.176 38.842 38.487 0.299 0.000 1.236 189 N HN 0.194 nan 8.380 nan 0.000 0.600 190 S N 0.471 116.245 115.700 0.125 0.000 2.617 190 S HA 0.196 4.666 4.470 -0.000 0.000 0.269 190 S C -0.878 173.746 174.600 0.040 0.000 1.292 190 S CA -0.337 57.900 58.200 0.062 0.000 1.010 190 S CB 1.177 64.394 63.200 0.027 0.000 0.944 190 S HN 0.253 nan 8.310 nan 0.000 0.536 191 D N 2.036 122.447 120.400 0.018 0.000 2.454 191 D HA 0.249 4.889 4.640 -0.000 0.000 0.225 191 D C -2.060 174.228 176.300 -0.020 0.000 1.081 191 D CA -2.183 51.819 54.000 0.004 0.000 0.864 191 D CB 1.039 41.852 40.800 0.023 0.000 1.040 191 D HN 0.135 nan 8.370 nan 0.000 0.517 192 P HA -0.010 nan 4.420 nan 0.000 0.290 192 P C 0.393 177.662 177.300 -0.051 0.000 1.584 192 P CA 0.049 63.109 63.100 -0.067 0.000 0.813 192 P CB 0.273 31.908 31.700 -0.109 0.000 1.775 193 D N 1.029 121.406 120.400 -0.039 0.000 2.137 193 D HA -0.055 4.585 4.640 -0.000 0.000 0.202 193 D C 1.557 177.824 176.300 -0.054 0.000 0.970 193 D CA 1.312 55.290 54.000 -0.037 0.000 0.837 193 D CB -0.415 40.372 40.800 -0.022 0.000 0.981 193 D HN 0.170 nan 8.370 nan 0.000 0.475 194 G N -0.212 108.551 108.800 -0.061 0.000 4.432 194 G HA2 0.390 4.350 3.960 -0.000 0.000 0.294 194 G HA3 0.390 4.350 3.960 -0.000 0.000 0.294 194 G C -0.765 174.077 174.900 -0.097 0.000 1.141 194 G CA -0.287 44.765 45.100 -0.081 0.000 0.895 194 G HN 0.103 nan 8.290 nan 0.000 0.548 195 V N 1.120 120.971 119.914 -0.104 0.000 2.239 195 V HA 0.146 4.266 4.120 -0.000 0.000 0.267 195 V C 0.627 176.605 176.094 -0.192 0.000 1.056 195 V CA -0.555 61.684 62.300 -0.102 0.000 0.830 195 V CB 1.053 32.845 31.823 -0.051 0.000 1.090 195 V HN 0.211 nan 8.190 nan 0.000 0.459 196 D N 2.962 123.159 120.400 -0.339 0.000 2.322 196 D HA -0.122 4.518 4.640 -0.000 0.000 0.210 196 D C 0.009 175.720 176.300 -0.982 0.000 0.983 196 D CA 1.826 55.425 54.000 -0.668 0.000 0.902 196 D CB -0.012 40.276 40.800 -0.854 0.000 0.905 196 D HN 0.473 nan 8.370 nan 0.000 0.483 197 F N -0.673 119.196 119.950 -0.134 0.000 2.949 197 F HA 0.205 4.732 4.527 -0.000 0.000 0.376 197 F C -0.084 175.738 175.800 0.036 0.000 1.205 197 F CA -1.080 56.910 58.000 -0.017 0.000 1.155 197 F CB 1.006 40.042 39.000 0.060 0.000 1.495 197 F HN -0.404 nan 8.300 nan 0.000 0.551 198 V N 5.279 125.255 119.914 0.103 0.000 2.655 198 V HA 0.392 4.512 4.120 -0.000 0.000 0.300 198 V C -0.021 176.083 176.094 0.016 0.000 1.044 198 V CA 0.243 62.514 62.300 -0.048 0.000 1.095 198 V CB 0.740 32.354 31.823 -0.349 0.000 0.952 198 V HN 0.554 nan 8.190 nan 0.000 0.485 199 I N 8.619 129.190 120.570 0.001 0.000 2.719 199 I HA 0.329 4.499 4.170 -0.000 0.000 0.275 199 I C -2.045 174.081 176.117 0.013 0.000 1.228 199 I CA -1.419 59.896 61.300 0.025 0.000 1.035 199 I CB 1.427 39.433 38.000 0.011 0.000 1.286 199 I HN 0.530 nan 8.210 nan 0.000 0.531 200 P HA 0.111 nan 4.420 nan 0.000 0.314 200 P C 0.786 178.151 177.300 0.109 0.000 1.376 200 P CA 0.864 63.994 63.100 0.050 0.000 0.821 200 P CB 0.447 32.216 31.700 0.114 0.000 1.691 201 G N -0.817 108.033 108.800 0.083 0.000 2.496 201 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.243 201 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.243 201 G C -0.401 174.452 174.900 -0.079 0.000 1.176 201 G CA 0.093 45.168 45.100 -0.041 0.000 0.940 201 G HN 0.853 nan 8.290 nan 0.000 0.573 202 N N 1.509 120.202 118.700 -0.013 0.000 2.430 202 N HA 0.529 5.269 4.740 -0.000 0.000 0.298 202 N C -0.162 175.406 175.510 0.097 0.000 1.130 202 N CA 0.322 53.373 53.050 0.002 0.000 0.894 202 N CB 1.808 40.232 38.487 -0.106 0.000 1.209 202 N HN 0.706 nan 8.380 nan 0.000 0.503 203 D N -0.543 119.903 120.400 0.076 0.000 2.539 203 D HA 0.069 4.708 4.640 -0.000 0.000 0.232 203 D C -0.043 176.298 176.300 0.069 0.000 1.256 203 D CA -0.034 54.010 54.000 0.072 0.000 0.810 203 D CB 0.001 40.832 40.800 0.051 0.000 1.090 203 D HN 0.638 nan 8.370 nan 0.000 0.519 204 D N -0.328 120.139 120.400 0.113 0.000 2.563 204 D HA 0.220 4.860 4.640 -0.000 0.000 0.256 204 D C 0.103 176.490 176.300 0.146 0.000 1.400 204 D CA -0.378 53.681 54.000 0.099 0.000 0.800 204 D CB 0.077 40.915 40.800 0.062 0.000 1.145 204 D HN 0.142 nan 8.370 nan 0.000 0.501 205 A N 1.643 124.572 122.820 0.181 0.000 2.304 205 A HA 0.449 4.769 4.320 -0.000 0.000 0.271 205 A C 1.669 179.306 177.584 0.088 0.000 1.091 205 A CA -0.634 51.515 52.037 0.187 0.000 0.812 205 A CB 0.358 19.420 19.000 0.104 0.000 1.056 205 A HN 0.241 nan 8.150 nan 0.000 0.489 206 I N -1.778 118.831 120.570 0.064 0.000 2.756 206 I HA -0.021 4.148 4.170 -0.000 0.000 0.262 206 I C 1.033 177.167 176.117 0.028 0.000 1.225 206 I CA 1.519 62.841 61.300 0.035 0.000 1.472 206 I CB -0.770 37.243 38.000 0.022 0.000 1.094 206 I HN 0.712 nan 8.210 nan 0.000 0.454 207 R N 0.313 120.830 120.500 0.027 0.000 2.549 207 R HA 0.409 4.748 4.340 -0.000 0.000 0.361 207 R C 1.522 177.836 176.300 0.023 0.000 0.969 207 R CA 0.561 56.671 56.100 0.016 0.000 1.158 207 R CB 0.718 31.016 30.300 -0.003 0.000 1.456 207 R HN 0.333 nan 8.270 nan 0.000 0.540 208 A N 0.780 123.633 122.820 0.056 0.000 2.239 208 A HA 0.014 4.334 4.320 -0.000 0.000 0.209 208 A C 1.630 179.277 177.584 0.104 0.000 1.171 208 A CA 0.995 53.093 52.037 0.101 0.000 0.768 208 A CB -0.070 19.003 19.000 0.123 0.000 0.790 208 A HN 0.164 nan 8.150 nan 0.000 0.478 209 V N -4.616 115.354 119.914 0.093 0.000 3.442 209 V HA -0.006 4.114 4.120 -0.000 0.000 0.205 209 V C 2.187 178.355 176.094 0.123 0.000 1.320 209 V CA 1.211 63.593 62.300 0.136 0.000 1.306 209 V CB -1.074 30.822 31.823 0.121 0.000 1.267 209 V HN 0.417 nan 8.190 nan 0.000 0.538 210 T N 1.164 115.759 114.554 0.069 0.000 2.668 210 T HA -0.346 4.003 4.350 -0.000 0.000 0.265 210 T C 1.834 176.548 174.700 0.023 0.000 1.041 210 T CA 2.722 64.842 62.100 0.034 0.000 1.160 210 T CB -1.051 67.822 68.868 0.008 0.000 0.857 210 T HN 0.340 nan 8.240 nan 0.000 0.455 211 L N -0.861 120.376 121.223 0.023 0.000 2.046 211 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 211 L C 2.477 179.357 176.870 0.016 0.000 1.077 211 L CA 1.704 56.546 54.840 0.003 0.000 0.747 211 L CB -0.866 41.185 42.059 -0.013 0.000 0.896 211 L HN 0.396 nan 8.230 nan 0.000 0.432 212 Y N -2.371 117.912 120.300 -0.027 0.000 2.558 212 Y HA 0.036 4.586 4.550 -0.000 0.000 0.273 212 Y C 2.152 178.092 175.900 0.068 0.000 1.100 212 Y CA -0.005 58.081 58.100 -0.023 0.000 1.276 212 Y CB 0.286 38.743 38.460 -0.005 0.000 1.196 212 Y HN 0.020 nan 8.280 nan 0.000 0.527 213 L N 0.380 121.811 121.223 0.346 0.000 1.997 213 L HA -0.158 4.182 4.340 -0.000 0.000 0.216 213 L C 2.166 179.171 176.870 0.225 0.000 1.074 213 L CA 2.617 57.713 54.840 0.426 0.000 0.763 213 L CB -1.133 41.106 42.059 0.300 0.000 0.890 213 L HN 0.260 nan 8.230 nan 0.000 0.434 214 G N -2.168 106.665 108.800 0.056 0.000 2.848 214 G HA2 0.119 4.079 3.960 -0.000 0.000 0.208 214 G HA3 0.119 4.079 3.960 -0.000 0.000 0.208 214 G C 1.286 176.104 174.900 -0.137 0.000 1.152 214 G CA 0.482 45.554 45.100 -0.048 0.000 0.789 214 G HN 0.643 nan 8.290 nan 0.000 0.531 215 A N -0.246 122.431 122.820 -0.239 0.000 2.195 215 A HA 0.382 4.702 4.320 -0.000 0.000 0.210 215 A C 1.988 179.249 177.584 -0.538 0.000 1.165 215 A CA 0.470 52.224 52.037 -0.472 0.000 0.806 215 A CB 0.251 18.764 19.000 -0.813 0.000 0.847 215 A HN 0.177 nan 8.150 nan 0.000 0.482 216 V N -0.745 118.927 119.914 -0.403 0.000 3.541 216 V HA 0.067 4.187 4.120 -0.000 0.000 0.267 216 V C 2.322 178.309 176.094 -0.178 0.000 1.213 216 V CA 1.283 63.330 62.300 -0.422 0.000 1.149 216 V CB -0.151 31.249 31.823 -0.706 0.000 0.822 216 V HN 0.558 nan 8.190 nan 0.000 0.462 217 A N 0.169 122.940 122.820 -0.081 0.000 1.993 217 A HA 0.445 4.765 4.320 -0.000 0.000 0.207 217 A C 1.961 179.485 177.584 -0.100 0.000 1.224 217 A CA 0.811 52.831 52.037 -0.029 0.000 0.749 217 A CB -0.168 18.807 19.000 -0.042 0.000 0.884 217 A HN 0.477 nan 8.150 nan 0.000 0.467 218 A N -0.405 122.327 122.820 -0.146 0.000 2.324 218 A HA 0.392 4.712 4.320 -0.000 0.000 0.240 218 A C 1.173 178.662 177.584 -0.158 0.000 1.347 218 A CA 1.432 53.383 52.037 -0.144 0.000 1.036 218 A CB -0.849 18.060 19.000 -0.152 0.000 0.917 218 A HN 0.503 nan 8.150 nan 0.000 0.519 219 T N -3.576 110.883 114.554 -0.159 0.000 3.602 219 T HA -0.019 4.331 4.350 -0.000 0.000 0.287 219 T C 1.553 176.174 174.700 -0.132 0.000 0.967 219 T CA 1.111 63.114 62.100 -0.163 0.000 1.111 219 T CB -0.493 68.238 68.868 -0.229 0.000 1.156 219 T HN -0.032 nan 8.240 nan 0.000 0.470 220 V N 3.496 123.328 119.914 -0.136 0.000 2.233 220 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 220 V C 2.812 178.869 176.094 -0.061 0.000 1.050 220 V CA 2.792 65.029 62.300 -0.105 0.000 1.010 220 V CB -0.840 30.927 31.823 -0.093 0.000 0.637 220 V HN 0.607 nan 8.190 nan 0.000 0.444 221 R N 0.760 121.232 120.500 -0.048 0.000 2.165 221 R HA -0.240 4.100 4.340 -0.000 0.000 0.254 221 R C 0.960 177.238 176.300 -0.038 0.000 1.153 221 R CA 2.064 58.142 56.100 -0.038 0.000 0.971 221 R CB -0.307 29.966 30.300 -0.045 0.000 0.878 221 R HN 0.453 nan 8.270 nan 0.000 0.449 222 E N 0.315 120.487 120.200 -0.047 0.000 2.232 222 E HA 0.072 4.422 4.350 -0.000 0.000 0.296 222 E C 0.436 177.014 176.600 -0.036 0.000 1.372 222 E CA 0.287 56.663 56.400 -0.041 0.000 1.527 222 E CB 1.030 30.702 29.700 -0.046 0.000 1.424 222 E HN 0.575 nan 8.360 nan 0.000 0.485 223 G N 1.778 110.561 108.800 -0.027 0.000 2.564 223 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 223 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 223 G C 1.315 176.207 174.900 -0.013 0.000 1.199 223 G CA -0.121 44.967 45.100 -0.020 0.000 0.832 223 G HN 0.332 nan 8.290 nan 0.000 0.565 224 R N 0.234 120.728 120.500 -0.009 0.000 2.359 224 R HA 0.430 4.770 4.340 -0.000 0.000 0.231 224 R C 0.492 176.787 176.300 -0.008 0.000 0.913 224 R CA 0.464 56.561 56.100 -0.005 0.000 1.075 224 R CB -0.184 30.116 30.300 -0.000 0.000 1.087 224 R HN 0.125 nan 8.270 nan 0.000 0.515 225 S N 0.000 115.692 115.700 -0.013 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 225 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517