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 1q6w_1_D DATA FIRST_RESID 9 DATA SEQUENCE ARNPIYFESI QIGEKIEGLP RTVTETDIWT FAYLTADFFP LHTDVEFAKK DATA SEQUENCE TIFGKPIAQG XLVLSIALGX VDQVILSNYD VSSVIAFFGI KDVRFLRPVF DATA SEQUENCE IGDTIAASAE VVEKQDFDEK SGVVTYKLEV KNQRGELVLT ALYSALIRKT DATA SEQUENCE P 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.563 177.584 -0.036 0.000 1.274 9 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 9 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 10 R N 0.510 120.984 120.500 -0.043 0.000 2.228 10 R HA 0.455 4.795 4.340 0.000 0.000 0.117 10 R C 0.055 176.370 176.300 0.024 0.000 1.672 10 R CA -0.330 55.754 56.100 -0.028 0.000 1.446 10 R CB -0.625 29.626 30.300 -0.081 0.000 1.215 10 R HN 0.580 nan 8.270 nan 0.000 0.451 11 N N 2.403 121.141 118.700 0.063 0.000 2.417 11 N HA 0.330 5.070 4.740 0.000 0.000 0.300 11 N C -2.559 173.029 175.510 0.130 0.000 1.102 11 N CA -1.712 51.397 53.050 0.098 0.000 0.886 11 N CB 1.588 40.139 38.487 0.107 0.000 1.203 11 N HN 0.048 nan 8.380 nan 0.000 0.496 12 P HA 0.128 nan 4.420 nan 0.000 0.271 12 P C -0.870 176.294 177.300 -0.227 0.000 1.218 12 P CA 0.028 63.048 63.100 -0.133 0.000 0.780 12 P CB 0.586 32.118 31.700 -0.279 0.000 0.901 13 I N 0.040 120.398 120.570 -0.353 0.000 2.378 13 I HA 0.462 4.632 4.170 0.000 0.000 0.291 13 I C -0.515 175.374 176.117 -0.379 0.000 0.992 13 I CA -1.194 59.910 61.300 -0.327 0.000 1.154 13 I CB 0.850 38.564 38.000 -0.476 0.000 1.315 13 I HN 0.182 nan 8.210 nan 0.000 0.448 14 Y N 3.617 123.906 120.300 -0.019 0.000 2.519 14 Y HA 0.337 4.887 4.550 0.000 0.000 0.324 14 Y C 0.941 176.880 175.900 0.066 0.000 1.214 14 Y CA -0.557 57.567 58.100 0.039 0.000 1.260 14 Y CB 0.607 39.097 38.460 0.051 0.000 1.311 14 Y HN 0.587 nan 8.280 nan 0.000 0.505 15 F N 1.883 121.909 119.950 0.127 0.000 2.087 15 F HA -0.292 4.235 4.527 0.000 0.000 0.299 15 F C 2.169 177.981 175.800 0.019 0.000 1.100 15 F CA 2.279 60.302 58.000 0.039 0.000 1.226 15 F CB -0.081 38.941 39.000 0.036 0.000 0.983 15 F HN 0.648 nan 8.300 nan 0.000 0.479 16 E N -0.857 119.346 120.200 0.005 0.000 2.268 16 E HA -0.126 4.224 4.350 0.000 0.000 0.195 16 E C 2.157 178.686 176.600 -0.118 0.000 0.995 16 E CA 1.223 57.548 56.400 -0.125 0.000 0.836 16 E CB -0.954 28.740 29.700 -0.011 0.000 0.763 16 E HN 0.391 nan 8.360 nan 0.000 0.491 17 S N 0.758 116.431 115.700 -0.044 0.000 2.406 17 S HA 0.023 4.493 4.470 0.000 0.000 0.228 17 S C 1.074 175.606 174.600 -0.114 0.000 1.020 17 S CA 0.172 58.344 58.200 -0.047 0.000 0.965 17 S CB 0.010 63.210 63.200 0.001 0.000 0.798 17 S HN 0.170 nan 8.310 nan 0.000 0.488 18 I N 3.750 124.218 120.570 -0.170 0.000 2.452 18 I HA 0.141 4.311 4.170 0.000 0.000 0.287 18 I C 0.346 176.322 176.117 -0.235 0.000 1.079 18 I CA 0.157 61.340 61.300 -0.196 0.000 1.387 18 I CB -0.365 37.512 38.000 -0.205 0.000 1.404 18 I HN 0.376 nan 8.210 nan 0.000 0.522 19 Q N 6.213 125.908 119.800 -0.174 0.000 2.340 19 Q HA 0.615 4.955 4.340 0.000 0.000 0.268 19 Q C -0.620 175.289 176.000 -0.151 0.000 1.031 19 Q CA -0.919 54.786 55.803 -0.164 0.000 0.804 19 Q CB 2.337 31.006 28.738 -0.114 0.000 1.286 19 Q HN 0.442 nan 8.270 nan 0.000 0.448 20 I N 2.216 122.691 120.570 -0.159 0.000 2.826 20 I HA -0.031 4.139 4.170 0.000 0.000 0.295 20 I C 1.159 177.217 176.117 -0.100 0.000 1.213 20 I CA 1.985 63.199 61.300 -0.143 0.000 1.436 20 I CB -0.000 37.924 38.000 -0.127 0.000 1.348 20 I HN 1.175 nan 8.210 nan 0.000 0.570 21 G N 4.255 113.001 108.800 -0.090 0.000 2.278 21 G HA2 -0.185 3.775 3.960 0.000 0.000 0.210 21 G HA3 -0.185 3.775 3.960 0.000 0.000 0.210 21 G C 0.110 174.989 174.900 -0.035 0.000 1.000 21 G CA -0.546 44.522 45.100 -0.055 0.000 0.635 21 G HN 0.629 nan 8.290 nan 0.000 0.495 22 E N 1.139 121.314 120.200 -0.041 0.000 2.384 22 E HA 0.402 4.752 4.350 0.000 0.000 0.266 22 E C 0.084 176.697 176.600 0.023 0.000 1.012 22 E CA 0.382 56.778 56.400 -0.006 0.000 0.901 22 E CB 0.965 30.662 29.700 -0.005 0.000 0.967 22 E HN 0.381 nan 8.360 nan 0.000 0.435 23 K N 3.468 123.893 120.400 0.040 0.000 2.316 23 K HA 0.431 4.751 4.320 0.000 0.000 0.251 23 K C -1.143 175.499 176.600 0.070 0.000 0.934 23 K CA -0.611 55.711 56.287 0.057 0.000 0.802 23 K CB 1.038 33.562 32.500 0.039 0.000 1.171 23 K HN 0.418 nan 8.250 nan 0.000 0.426 24 I N 2.736 123.356 120.570 0.083 0.000 2.404 24 I HA 0.216 4.386 4.170 0.000 0.000 0.293 24 I C -0.587 175.561 176.117 0.052 0.000 0.992 24 I CA -0.792 60.551 61.300 0.072 0.000 1.149 24 I CB 1.882 39.929 38.000 0.078 0.000 1.315 24 I HN 0.582 nan 8.210 nan 0.000 0.446 25 E N 4.269 124.492 120.200 0.038 0.000 2.092 25 E HA 0.451 4.801 4.350 0.000 0.000 0.271 25 E C 0.020 176.630 176.600 0.017 0.000 0.919 25 E CA -0.256 56.159 56.400 0.026 0.000 0.760 25 E CB 1.435 31.148 29.700 0.021 0.000 1.106 25 E HN 0.682 nan 8.360 nan 0.000 0.408 26 G N 3.305 112.112 108.800 0.013 0.000 2.572 26 G HA2 0.225 4.185 3.960 0.000 0.000 0.261 26 G HA3 0.225 4.185 3.960 0.000 0.000 0.261 26 G C -0.609 174.291 174.900 0.000 0.000 1.197 26 G CA -0.652 44.450 45.100 0.002 0.000 0.870 26 G HN 0.528 nan 8.290 nan 0.000 0.548 27 L N 1.988 123.209 121.223 -0.005 0.000 2.313 27 L HA 0.360 4.700 4.340 0.000 0.000 0.282 27 L C -1.834 175.033 176.870 -0.004 0.000 1.092 27 L CA -1.151 53.687 54.840 -0.004 0.000 0.831 27 L CB 0.922 42.977 42.059 -0.006 0.000 1.159 27 L HN 0.245 nan 8.230 nan 0.000 0.442 28 P HA 0.292 nan 4.420 nan 0.000 0.269 28 P C -1.325 175.975 177.300 -0.001 0.000 1.209 28 P CA -0.066 63.034 63.100 -0.000 0.000 0.776 28 P CB 0.493 32.196 31.700 0.004 0.000 0.876 29 R N -0.746 119.753 120.500 -0.003 0.000 2.643 29 R HA 0.568 4.908 4.340 0.000 0.000 0.269 29 R C -1.332 174.968 176.300 -0.001 0.000 1.037 29 R CA -0.816 55.282 56.100 -0.002 0.000 0.894 29 R CB 0.335 30.631 30.300 -0.006 0.000 1.238 29 R HN 0.152 nan 8.270 nan 0.000 0.459 30 T N 2.147 116.703 114.554 0.004 0.000 2.737 30 T HA 0.093 4.443 4.350 0.000 0.000 0.296 30 T C 0.203 174.906 174.700 0.006 0.000 0.922 30 T CA -0.455 61.651 62.100 0.009 0.000 1.079 30 T CB 1.098 69.975 68.868 0.015 0.000 0.892 30 T HN 0.420 nan 8.240 nan 0.000 0.514 31 V N 4.750 124.666 119.914 0.003 0.000 2.585 31 V HA 0.397 4.517 4.120 0.000 0.000 0.296 31 V C 0.487 176.590 176.094 0.015 0.000 1.035 31 V CA 0.604 62.899 62.300 -0.007 0.000 1.084 31 V CB 1.182 32.988 31.823 -0.028 0.000 0.953 31 V HN 0.999 nan 8.190 nan 0.000 0.483 32 T N 3.502 118.067 114.554 0.018 0.000 2.888 32 T HA 0.305 4.655 4.350 0.000 0.000 0.288 32 T C 0.853 175.591 174.700 0.064 0.000 1.063 32 T CA 0.192 62.313 62.100 0.035 0.000 1.010 32 T CB 1.752 70.634 68.868 0.023 0.000 1.214 32 T HN 0.920 nan 8.240 nan 0.000 0.533 33 E N 0.332 120.571 120.200 0.066 0.000 2.058 33 E HA -0.150 4.200 4.350 0.000 0.000 0.194 33 E C 1.604 178.294 176.600 0.150 0.000 0.997 33 E CA 2.013 58.478 56.400 0.109 0.000 0.801 33 E CB -0.328 29.336 29.700 -0.060 0.000 0.746 33 E HN 0.757 nan 8.360 nan 0.000 0.450 34 T N 1.413 115.999 114.554 0.053 0.000 2.699 34 T HA -0.178 4.172 4.350 0.000 0.000 0.268 34 T C 1.302 176.053 174.700 0.085 0.000 1.036 34 T CA 1.524 63.661 62.100 0.063 0.000 1.147 34 T CB -0.367 68.522 68.868 0.034 0.000 0.862 34 T HN 0.229 nan 8.240 nan 0.000 0.446 35 D N 0.869 121.307 120.400 0.063 0.000 2.092 35 D HA -0.070 4.570 4.640 0.000 0.000 0.193 35 D C 2.226 178.542 176.300 0.026 0.000 0.994 35 D CA 0.839 54.859 54.000 0.034 0.000 0.828 35 D CB -0.264 40.535 40.800 -0.001 0.000 0.963 35 D HN 0.245 nan 8.370 nan 0.000 0.450 36 I N 0.173 120.775 120.570 0.052 0.000 2.127 36 I HA -0.262 3.908 4.170 0.000 0.000 0.241 36 I C 2.650 178.679 176.117 -0.148 0.000 1.075 36 I CA 1.063 62.345 61.300 -0.030 0.000 1.334 36 I CB -1.289 36.759 38.000 0.079 0.000 1.040 36 I HN 0.258 nan 8.210 nan 0.000 0.405 37 W N 1.567 122.703 121.300 -0.272 0.000 2.358 37 W HA -0.206 4.454 4.660 0.000 0.000 0.303 37 W C 2.706 178.768 176.519 -0.761 0.000 1.208 37 W CA 1.705 58.730 57.345 -0.534 0.000 1.274 37 W CB -0.669 28.503 29.460 -0.480 0.000 1.138 37 W HN 0.210 nan 8.180 nan 0.000 0.515 38 T N 0.525 114.944 114.554 -0.224 0.000 2.708 38 T HA -0.253 4.097 4.350 0.000 0.000 0.266 38 T C 1.429 176.078 174.700 -0.086 0.000 1.037 38 T CA 1.618 63.653 62.100 -0.109 0.000 1.146 38 T CB -0.767 68.129 68.868 0.048 0.000 0.865 38 T HN 0.007 nan 8.240 nan 0.000 0.435 39 F N 1.973 121.787 119.950 -0.225 0.000 2.134 39 F HA 0.010 4.537 4.527 0.000 0.000 0.299 39 F C 2.443 178.059 175.800 -0.307 0.000 1.097 39 F CA 0.892 58.755 58.000 -0.227 0.000 1.264 39 F CB -0.639 38.207 39.000 -0.257 0.000 1.001 39 F HN 0.137 nan 8.300 nan 0.000 0.479 40 A N -0.422 122.136 122.820 -0.436 0.000 1.902 40 A HA -0.214 4.106 4.320 0.000 0.000 0.217 40 A C 2.044 179.361 177.584 -0.445 0.000 1.181 40 A CA 1.766 53.353 52.037 -0.751 0.000 0.623 40 A CB -1.404 16.692 19.000 -1.505 0.000 0.818 40 A HN 0.478 nan 8.150 nan 0.000 0.443 41 Y N -0.755 119.397 120.300 -0.246 0.000 2.114 41 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 41 Y C 2.289 178.143 175.900 -0.076 0.000 1.143 41 Y CA 0.903 59.005 58.100 0.003 0.000 1.135 41 Y CB -1.375 37.130 38.460 0.075 0.000 0.980 41 Y HN 0.301 nan 8.280 nan 0.000 0.499 42 L N 0.150 121.383 121.223 0.017 0.000 2.043 42 L HA -0.196 4.144 4.340 0.000 0.000 0.212 42 L C 2.198 178.949 176.870 -0.198 0.000 1.075 42 L CA 2.710 57.486 54.840 -0.107 0.000 0.752 42 L CB -1.100 40.844 42.059 -0.191 0.000 0.891 42 L HN 0.441 nan 8.230 nan 0.000 0.432 43 T N -3.569 110.782 114.554 -0.340 0.000 3.086 43 T HA 0.407 4.757 4.350 0.000 0.000 0.250 43 T C 1.118 175.732 174.700 -0.143 0.000 1.074 43 T CA 0.265 62.177 62.100 -0.314 0.000 0.988 43 T CB -0.319 68.230 68.868 -0.532 0.000 0.988 43 T HN 0.702 nan 8.240 nan 0.000 0.530 44 A N 1.199 123.994 122.820 -0.043 0.000 2.771 44 A HA -0.169 4.151 4.320 0.000 0.000 0.294 44 A C 0.236 177.888 177.584 0.115 0.000 1.500 44 A CA 1.045 53.143 52.037 0.101 0.000 0.829 44 A CB -2.328 16.707 19.000 0.058 0.000 0.998 44 A HN 0.712 nan 8.150 nan 0.000 0.526 45 D N -1.155 119.245 120.400 -0.001 0.000 2.454 45 D HA 0.571 5.211 4.640 0.000 0.000 0.247 45 D C -0.650 175.595 176.300 -0.091 0.000 1.129 45 D CA -0.528 53.475 54.000 0.004 0.000 0.877 45 D CB 0.003 40.765 40.800 -0.064 0.000 1.082 45 D HN 0.125 nan 8.370 nan 0.000 0.537 46 F N 4.080 124.009 119.950 -0.034 0.000 2.611 46 F HA 0.289 4.816 4.527 0.000 0.000 0.321 46 F C 0.128 175.891 175.800 -0.063 0.000 1.208 46 F CA -0.887 57.064 58.000 -0.082 0.000 1.249 46 F CB -0.137 38.804 39.000 -0.099 0.000 1.514 46 F HN 0.271 nan 8.300 nan 0.000 0.561 47 F N 5.359 125.269 119.950 -0.068 0.000 2.571 47 F HA 0.161 4.688 4.527 0.000 0.000 0.384 47 F C -0.993 174.640 175.800 -0.277 0.000 1.058 47 F CA -2.469 55.444 58.000 -0.144 0.000 1.200 47 F CB 0.686 39.638 39.000 -0.080 0.000 1.077 47 F HN 0.127 nan 8.300 nan 0.000 0.558 48 P HA -0.274 nan 4.420 nan 0.000 0.218 48 P C 1.986 178.895 177.300 -0.652 0.000 1.146 48 P CA 1.440 64.003 63.100 -0.895 0.000 0.820 48 P CB 0.120 30.878 31.700 -1.570 0.000 0.778 49 L N -1.196 119.632 121.223 -0.658 0.000 2.191 49 L HA -0.142 4.198 4.340 0.000 0.000 0.212 49 L C 2.435 179.182 176.870 -0.205 0.000 1.103 49 L CA 1.570 56.316 54.840 -0.156 0.000 0.769 49 L CB -0.491 41.542 42.059 -0.043 0.000 0.908 49 L HN 0.104 nan 8.230 nan 0.000 0.438 50 H N -2.014 117.041 119.070 -0.025 0.000 2.516 50 H HA 0.104 4.660 4.556 0.000 0.000 0.284 50 H C 1.519 176.727 175.328 -0.199 0.000 0.999 50 H CA 1.456 57.432 56.048 -0.120 0.000 1.303 50 H CB 0.171 29.806 29.762 -0.212 0.000 1.452 50 H HN 0.365 nan 8.280 nan 0.000 0.530 51 T N -1.915 112.571 114.554 -0.112 0.000 3.231 51 T HA 0.108 4.458 4.350 0.000 0.000 0.292 51 T C -0.069 174.745 174.700 0.189 0.000 1.001 51 T CA -0.438 61.593 62.100 -0.115 0.000 0.920 51 T CB 0.439 69.064 68.868 -0.404 0.000 1.140 51 T HN -0.027 nan 8.240 nan 0.000 0.525 52 D N 1.075 121.551 120.400 0.126 0.000 2.420 52 D HA 0.309 4.949 4.640 0.000 0.000 0.255 52 D C 1.212 177.634 176.300 0.203 0.000 1.185 52 D CA -0.476 53.613 54.000 0.149 0.000 0.904 52 D CB 1.874 42.697 40.800 0.038 0.000 1.102 52 D HN -0.069 nan 8.370 nan 0.000 0.534 53 V N 3.639 123.680 119.914 0.212 0.000 2.324 53 V HA -0.245 3.875 4.120 0.000 0.000 0.250 53 V C 2.141 178.332 176.094 0.161 0.000 1.060 53 V CA 1.703 64.113 62.300 0.183 0.000 1.042 53 V CB -0.220 31.692 31.823 0.148 0.000 0.650 53 V HN 0.472 nan 8.190 nan 0.000 0.450 54 E N -0.632 119.657 120.200 0.149 0.000 2.077 54 E HA -0.185 4.165 4.350 0.000 0.000 0.193 54 E C 1.820 178.507 176.600 0.145 0.000 0.989 54 E CA 1.258 57.732 56.400 0.123 0.000 0.800 54 E CB -0.412 29.350 29.700 0.102 0.000 0.746 54 E HN 0.616 nan 8.360 nan 0.000 0.452 55 F N 0.635 120.596 119.950 0.019 0.000 2.113 55 F HA -0.112 4.415 4.527 0.000 0.000 0.297 55 F C 2.034 177.846 175.800 0.019 0.000 1.103 55 F CA 1.473 59.471 58.000 -0.004 0.000 1.248 55 F CB -0.536 38.433 39.000 -0.052 0.000 0.999 55 F HN 0.037 nan 8.300 nan 0.000 0.475 56 A N 0.496 123.532 122.820 0.359 0.000 1.940 56 A HA -0.256 4.064 4.320 0.000 0.000 0.219 56 A C 2.233 179.896 177.584 0.132 0.000 1.176 56 A CA 2.010 54.210 52.037 0.272 0.000 0.631 56 A CB -0.788 18.368 19.000 0.260 0.000 0.814 56 A HN 0.498 nan 8.150 nan 0.000 0.446 57 K N -0.190 120.262 120.400 0.087 0.000 2.113 57 K HA -0.167 4.153 4.320 0.000 0.000 0.208 57 K C 1.490 178.082 176.600 -0.012 0.000 1.047 57 K CA 1.754 58.067 56.287 0.044 0.000 0.928 57 K CB -0.167 32.353 32.500 0.033 0.000 0.716 57 K HN 0.480 nan 8.250 nan 0.000 0.446 58 K N 0.840 121.185 120.400 -0.092 0.000 2.487 58 K HA -0.009 4.311 4.320 0.000 0.000 0.192 58 K C 0.771 177.274 176.600 -0.161 0.000 1.027 58 K CA 0.423 56.622 56.287 -0.146 0.000 1.054 58 K CB 0.291 32.657 32.500 -0.224 0.000 0.824 58 K HN 0.259 nan 8.250 nan 0.000 0.510 59 T N -2.391 112.104 114.554 -0.098 0.000 2.897 59 T HA 0.243 4.593 4.350 0.000 0.000 0.278 59 T C 1.122 175.799 174.700 -0.039 0.000 0.981 59 T CA -0.873 61.201 62.100 -0.043 0.000 0.973 59 T CB 1.174 70.124 68.868 0.137 0.000 1.092 59 T HN 0.056 nan 8.240 nan 0.000 0.543 60 I N -0.453 120.024 120.570 -0.154 0.000 3.083 60 I HA 0.046 4.216 4.170 0.000 0.000 0.273 60 I C 0.749 176.670 176.117 -0.327 0.000 1.297 60 I CA 0.969 62.093 61.300 -0.294 0.000 1.452 60 I CB -0.209 37.518 38.000 -0.455 0.000 1.078 60 I HN 0.650 nan 8.210 nan 0.000 0.484 61 F N 0.045 120.061 119.950 0.110 0.000 2.656 61 F HA 0.296 4.823 4.527 0.000 0.000 0.291 61 F C 2.090 178.012 175.800 0.204 0.000 1.122 61 F CA 0.703 58.828 58.000 0.207 0.000 1.427 61 F CB -0.118 39.020 39.000 0.229 0.000 1.125 61 F HN 0.171 nan 8.300 nan 0.000 0.583 62 G N -0.001 108.964 108.800 0.275 0.000 2.609 62 G HA2 -0.281 3.679 3.960 0.000 0.000 0.235 62 G HA3 -0.281 3.679 3.960 0.000 0.000 0.235 62 G C 0.687 175.701 174.900 0.191 0.000 1.177 62 G CA 0.498 45.699 45.100 0.168 0.000 0.707 62 G HN 0.192 nan 8.290 nan 0.000 0.513 63 K N 1.366 121.937 120.400 0.284 0.000 2.258 63 K HA 0.581 4.901 4.320 0.000 0.000 0.236 63 K C -2.568 174.245 176.600 0.354 0.000 1.008 63 K CA -1.837 54.609 56.287 0.266 0.000 0.869 63 K CB 2.018 34.632 32.500 0.189 0.000 1.171 63 K HN 0.217 nan 8.250 nan 0.000 0.447 64 P HA 0.339 nan 4.420 nan 0.000 0.277 64 P C -0.351 177.065 177.300 0.193 0.000 1.240 64 P CA -0.372 62.865 63.100 0.228 0.000 0.798 64 P CB 0.655 32.498 31.700 0.239 0.000 0.979 65 I N -2.129 118.456 120.570 0.026 0.000 3.042 65 I HA 0.803 4.973 4.170 0.000 0.000 0.310 65 I C -0.469 175.630 176.117 -0.030 0.000 1.117 65 I CA -1.770 59.435 61.300 -0.157 0.000 1.003 65 I CB 2.084 39.731 38.000 -0.587 0.000 1.228 65 I HN 0.238 nan 8.210 nan 0.000 0.443 66 A N 2.470 125.183 122.820 -0.178 0.000 2.386 66 A HA 0.402 4.722 4.320 0.000 0.000 0.248 66 A C -0.157 177.172 177.584 -0.425 0.000 1.082 66 A CA -0.176 51.707 52.037 -0.257 0.000 0.789 66 A CB 0.092 18.944 19.000 -0.247 0.000 1.025 66 A HN 0.755 nan 8.150 nan 0.000 0.490 67 Q N 0.552 119.913 119.800 -0.732 0.000 2.352 67 Q HA 0.443 4.783 4.340 0.000 0.000 0.260 67 Q C 0.949 176.565 176.000 -0.640 0.000 0.976 67 Q CA 0.775 56.046 55.803 -0.887 0.000 0.881 67 Q CB 0.647 28.842 28.738 -0.904 0.000 1.235 67 Q HN 0.921 nan 8.270 nan 0.000 0.419 71 V N 1.206 120.915 119.914 -0.343 0.000 2.332 71 V HA -0.226 3.894 4.120 0.000 0.000 0.248 71 V C 2.373 178.408 176.094 -0.099 0.000 1.055 71 V CA 2.163 64.360 62.300 -0.172 0.000 1.038 71 V CB -0.777 30.982 31.823 -0.106 0.000 0.651 71 V HN 0.485 nan 8.190 nan 0.000 0.450 72 L N 0.157 121.344 121.223 -0.060 0.000 2.017 72 L HA -0.106 4.234 4.340 0.000 0.000 0.208 72 L C 2.524 179.356 176.870 -0.062 0.000 1.073 72 L CA 2.134 56.962 54.840 -0.019 0.000 0.745 72 L CB -0.794 41.296 42.059 0.052 0.000 0.894 72 L HN 0.270 nan 8.230 nan 0.000 0.432 73 S N -0.277 115.372 115.700 -0.085 0.000 2.356 73 S HA -0.138 4.332 4.470 0.000 0.000 0.223 73 S C 1.995 176.555 174.600 -0.067 0.000 1.032 73 S CA 1.789 59.956 58.200 -0.054 0.000 1.005 73 S CB -0.431 62.758 63.200 -0.019 0.000 0.867 73 S HN 0.475 nan 8.310 nan 0.000 0.449 74 I N 1.524 122.040 120.570 -0.090 0.000 2.286 74 I HA -0.212 3.958 4.170 0.000 0.000 0.248 74 I C 2.653 178.730 176.117 -0.065 0.000 1.115 74 I CA 0.967 62.224 61.300 -0.071 0.000 1.392 74 I CB -0.533 37.419 38.000 -0.080 0.000 1.065 74 I HN 0.265 nan 8.210 nan 0.000 0.418 75 A N 1.311 124.089 122.820 -0.069 0.000 1.845 75 A HA -0.176 4.144 4.320 0.000 0.000 0.215 75 A C 2.273 179.803 177.584 -0.090 0.000 1.195 75 A CA 1.413 53.413 52.037 -0.061 0.000 0.616 75 A CB -0.989 17.982 19.000 -0.048 0.000 0.832 75 A HN 0.352 nan 8.150 nan 0.000 0.443 76 L N -0.113 121.028 121.223 -0.136 0.000 2.079 76 L HA -0.090 4.250 4.340 0.000 0.000 0.210 76 L C 1.996 178.764 176.870 -0.170 0.000 1.081 76 L CA 0.427 55.130 54.840 -0.228 0.000 0.752 76 L CB -1.147 40.738 42.059 -0.289 0.000 0.896 76 L HN 0.509 nan 8.230 nan 0.000 0.433 80 D N 0.417 120.762 120.400 -0.092 0.000 2.178 80 D HA -0.193 4.448 4.640 0.000 0.000 0.202 80 D C 1.886 178.158 176.300 -0.048 0.000 0.974 80 D CA 1.926 55.872 54.000 -0.091 0.000 0.841 80 D CB 0.181 40.905 40.800 -0.127 0.000 0.953 80 D HN 0.531 nan 8.370 nan 0.000 0.478 81 Q N -0.473 119.302 119.800 -0.042 0.000 2.135 81 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 81 Q C 1.992 177.981 176.000 -0.018 0.000 0.981 81 Q CA 1.193 56.979 55.803 -0.028 0.000 0.856 81 Q CB 0.136 28.859 28.738 -0.026 0.000 0.902 81 Q HN 0.220 nan 8.270 nan 0.000 0.425 82 V N 0.479 120.386 119.914 -0.012 0.000 2.358 82 V HA -0.259 3.861 4.120 0.000 0.000 0.246 82 V C 2.141 178.246 176.094 0.017 0.000 1.047 82 V CA 1.533 63.832 62.300 -0.002 0.000 1.035 82 V CB -0.402 31.428 31.823 0.011 0.000 0.658 82 V HN 0.391 nan 8.190 nan 0.000 0.452 83 I N -0.651 119.951 120.570 0.053 0.000 2.226 83 I HA -0.231 3.939 4.170 0.000 0.000 0.245 83 I C 2.374 178.554 176.117 0.104 0.000 1.100 83 I CA 1.155 62.544 61.300 0.149 0.000 1.374 83 I CB -0.377 37.683 38.000 0.100 0.000 1.057 83 I HN 0.266 nan 8.210 nan 0.000 0.413 84 L N 0.796 122.038 121.223 0.032 0.000 2.127 84 L HA -0.205 4.135 4.340 0.000 0.000 0.211 84 L C 2.473 179.338 176.870 -0.009 0.000 1.089 84 L CA 2.057 56.904 54.840 0.011 0.000 0.757 84 L CB -0.859 41.194 42.059 -0.010 0.000 0.899 84 L HN 0.336 nan 8.230 nan 0.000 0.434 85 S N -3.140 112.541 115.700 -0.031 0.000 2.577 85 S HA 0.140 4.610 4.470 0.000 0.000 0.219 85 S C 1.099 175.628 174.600 -0.118 0.000 0.962 85 S CA 0.114 58.280 58.200 -0.058 0.000 0.921 85 S CB -0.137 63.034 63.200 -0.048 0.000 0.789 85 S HN 0.427 nan 8.310 nan 0.000 0.497 86 N N -0.613 117.975 118.700 -0.187 0.000 2.168 86 N HA 0.328 5.068 4.740 0.000 0.000 0.216 86 N C -1.160 173.947 175.510 -0.673 0.000 1.259 86 N CA 0.014 52.795 53.050 -0.450 0.000 0.902 86 N CB 0.753 38.868 38.487 -0.620 0.000 1.079 86 N HN 0.330 nan 8.380 nan 0.000 0.507 87 Y N -0.376 119.910 120.300 -0.024 0.000 2.615 87 Y HA 0.324 4.874 4.550 0.000 0.000 0.341 87 Y C -0.897 174.978 175.900 -0.041 0.000 1.089 87 Y CA -1.633 56.447 58.100 -0.033 0.000 1.049 87 Y CB 1.016 39.452 38.460 -0.040 0.000 1.296 87 Y HN -0.211 nan 8.280 nan 0.000 0.470 88 D N 1.262 121.744 120.400 0.136 0.000 2.365 88 D HA 0.172 4.812 4.640 0.000 0.000 0.237 88 D C 0.540 176.845 176.300 0.009 0.000 1.190 88 D CA -0.106 53.920 54.000 0.043 0.000 0.867 88 D CB 1.347 42.158 40.800 0.018 0.000 1.050 88 D HN 0.452 nan 8.370 nan 0.000 0.491 89 V N 2.155 122.074 119.914 0.009 0.000 3.602 89 V HA 0.008 4.128 4.120 0.000 0.000 0.289 89 V C 1.557 177.629 176.094 -0.037 0.000 1.265 89 V CA 0.720 63.009 62.300 -0.019 0.000 1.202 89 V CB -1.060 30.759 31.823 -0.006 0.000 1.012 89 V HN 0.476 nan 8.190 nan 0.000 0.431 90 S N 1.371 117.048 115.700 -0.040 0.000 2.469 90 S HA -0.168 4.302 4.470 0.000 0.000 0.238 90 S C 1.898 176.473 174.600 -0.043 0.000 0.998 90 S CA 1.373 59.557 58.200 -0.028 0.000 0.957 90 S CB -0.726 62.466 63.200 -0.012 0.000 0.764 90 S HN 0.977 nan 8.310 nan 0.000 0.514 91 S N 0.606 116.241 115.700 -0.107 0.000 2.527 91 S HA 0.180 4.650 4.470 0.000 0.000 0.222 91 S C 0.540 175.108 174.600 -0.054 0.000 0.985 91 S CA -0.166 57.962 58.200 -0.120 0.000 0.921 91 S CB -0.508 62.487 63.200 -0.342 0.000 0.772 91 S HN 0.306 nan 8.310 nan 0.000 0.529 92 V N 3.409 123.295 119.914 -0.046 0.000 2.352 92 V HA 0.234 4.354 4.120 0.000 0.000 0.253 92 V C 1.206 177.302 176.094 0.003 0.000 1.083 92 V CA -0.148 62.141 62.300 -0.018 0.000 0.993 92 V CB -0.447 31.358 31.823 -0.030 0.000 1.111 92 V HN 0.441 nan 8.190 nan 0.000 0.490 93 I N 3.161 123.741 120.570 0.017 0.000 2.193 93 I HA 0.110 4.280 4.170 0.000 0.000 0.240 93 I C 1.208 177.355 176.117 0.051 0.000 1.084 93 I CA 1.487 62.806 61.300 0.031 0.000 1.365 93 I CB 0.054 38.071 38.000 0.029 0.000 1.064 93 I HN 0.690 nan 8.210 nan 0.000 0.410 94 A N -0.481 122.385 122.820 0.078 0.000 2.610 94 A HA 0.443 4.763 4.320 0.000 0.000 0.291 94 A C -1.378 176.344 177.584 0.229 0.000 1.086 94 A CA -0.498 51.616 52.037 0.130 0.000 0.677 94 A CB 0.674 19.743 19.000 0.116 0.000 1.278 94 A HN 0.128 nan 8.150 nan 0.000 0.414 95 F N 2.184 122.171 119.950 0.061 0.000 2.404 95 F HA 0.362 4.889 4.527 0.000 0.000 0.359 95 F C 0.511 176.374 175.800 0.105 0.000 1.134 95 F CA -0.567 57.485 58.000 0.088 0.000 1.160 95 F CB 0.356 39.377 39.000 0.034 0.000 1.186 95 F HN 0.724 nan 8.300 nan 0.000 0.526 96 F N 4.292 124.443 119.950 0.335 0.000 2.039 96 F HA 0.210 4.737 4.527 0.000 0.000 0.294 96 F C 1.339 177.139 175.800 -0.001 0.000 1.130 96 F CA 1.770 59.825 58.000 0.092 0.000 1.189 96 F CB -0.306 38.722 39.000 0.046 0.000 0.983 96 F HN 0.436 nan 8.300 nan 0.000 0.471 97 G N -1.138 107.779 108.800 0.196 0.000 2.441 97 G HA2 0.448 4.408 3.960 0.000 0.000 0.294 97 G HA3 0.448 4.408 3.960 0.000 0.000 0.294 97 G C -1.927 173.030 174.900 0.095 0.000 1.393 97 G CA -0.768 44.302 45.100 -0.051 0.000 0.796 97 G HN 0.003 nan 8.290 nan 0.000 0.494 98 I N 0.534 121.114 120.570 0.016 0.000 2.447 98 I HA 0.382 4.552 4.170 0.000 0.000 0.287 98 I C 0.734 176.897 176.117 0.076 0.000 1.023 98 I CA -0.618 60.755 61.300 0.123 0.000 1.083 98 I CB 2.476 40.508 38.000 0.054 0.000 1.245 98 I HN 0.587 nan 8.210 nan 0.000 0.434 99 K N 2.301 122.764 120.400 0.104 0.000 2.323 99 K HA 0.074 4.394 4.320 0.000 0.000 0.197 99 K C -0.403 176.216 176.600 0.032 0.000 1.043 99 K CA 0.623 56.948 56.287 0.063 0.000 0.997 99 K CB 0.446 32.989 32.500 0.072 0.000 0.807 99 K HN 0.647 nan 8.250 nan 0.000 0.497 100 D N -0.442 119.975 120.400 0.028 0.000 2.871 100 D HA 0.162 4.802 4.640 0.000 0.000 0.209 100 D C -1.852 174.415 176.300 -0.054 0.000 1.292 100 D CA -0.506 53.485 54.000 -0.015 0.000 0.869 100 D CB 1.728 42.522 40.800 -0.010 0.000 1.663 100 D HN -0.261 nan 8.370 nan 0.000 0.557 101 V N 4.339 124.170 119.914 -0.139 0.000 2.525 101 V HA 0.605 4.725 4.120 0.000 0.000 0.299 101 V C -0.232 175.593 176.094 -0.449 0.000 1.034 101 V CA -0.701 61.420 62.300 -0.299 0.000 0.863 101 V CB 1.841 33.440 31.823 -0.372 0.000 0.999 101 V HN 0.489 nan 8.190 nan 0.000 0.423 102 R N 3.821 124.057 120.500 -0.440 0.000 2.439 102 R HA 0.553 4.893 4.340 0.000 0.000 0.310 102 R C -1.440 174.617 176.300 -0.405 0.000 0.955 102 R CA -0.441 55.446 56.100 -0.354 0.000 0.853 102 R CB 2.012 32.227 30.300 -0.142 0.000 1.171 102 R HN 0.601 nan 8.270 nan 0.000 0.449 103 F N 4.486 124.434 119.950 -0.003 0.000 2.377 103 F HA 0.184 4.711 4.527 0.000 0.000 0.360 103 F C 1.389 177.193 175.800 0.007 0.000 1.147 103 F CA -0.448 57.544 58.000 -0.013 0.000 1.170 103 F CB 0.593 39.577 39.000 -0.027 0.000 1.339 103 F HN 0.378 nan 8.300 nan 0.000 0.552 104 L N 1.294 122.594 121.223 0.129 0.000 2.071 104 L HA 0.135 4.475 4.340 0.000 0.000 0.201 104 L C 1.089 178.025 176.870 0.111 0.000 1.076 104 L CA 0.780 55.678 54.840 0.096 0.000 0.755 104 L CB -0.130 41.963 42.059 0.056 0.000 0.915 104 L HN 0.387 nan 8.230 nan 0.000 0.445 105 R N -0.027 120.531 120.500 0.096 0.000 2.807 105 R HA 0.420 4.760 4.340 0.000 0.000 0.276 105 R C -2.624 173.691 176.300 0.025 0.000 0.979 105 R CA -1.977 54.176 56.100 0.088 0.000 0.928 105 R CB 1.782 32.129 30.300 0.078 0.000 1.191 105 R HN -0.182 nan 8.270 nan 0.000 0.471 106 P HA 0.148 nan 4.420 nan 0.000 0.277 106 P C -1.040 176.025 177.300 -0.391 0.000 1.240 106 P CA -0.326 62.591 63.100 -0.306 0.000 0.798 106 P CB 1.279 32.683 31.700 -0.494 0.000 0.979 107 V N 3.524 123.183 119.914 -0.425 0.000 2.347 107 V HA 0.266 4.386 4.120 0.000 0.000 0.280 107 V C 0.197 176.068 176.094 -0.372 0.000 1.021 107 V CA -0.332 61.798 62.300 -0.285 0.000 0.847 107 V CB 0.098 31.823 31.823 -0.163 0.000 0.990 107 V HN 0.367 nan 8.190 nan 0.000 0.444 108 F N 3.384 123.331 119.950 -0.004 0.000 2.370 108 F HA 0.457 4.984 4.527 0.000 0.000 0.319 108 F C 1.572 177.379 175.800 0.013 0.000 1.129 108 F CA -0.640 57.366 58.000 0.010 0.000 1.109 108 F CB 0.702 39.722 39.000 0.032 0.000 1.262 108 F HN 0.320 nan 8.300 nan 0.000 0.534 109 I N 1.116 121.836 120.570 0.250 0.000 2.479 109 I HA -0.246 3.924 4.170 0.000 0.000 0.258 109 I C 1.944 178.126 176.117 0.107 0.000 1.165 109 I CA 1.719 63.107 61.300 0.147 0.000 1.422 109 I CB -0.551 37.536 38.000 0.145 0.000 1.087 109 I HN 0.769 nan 8.210 nan 0.000 0.441 110 G N -0.793 108.080 108.800 0.121 0.000 3.324 110 G HA2 0.046 4.006 3.960 0.000 0.000 0.251 110 G HA3 0.046 4.006 3.960 0.000 0.000 0.251 110 G C -0.028 174.917 174.900 0.075 0.000 1.072 110 G CA -0.282 44.864 45.100 0.077 0.000 0.787 110 G HN 0.143 nan 8.290 nan 0.000 0.537 111 D N 0.968 121.427 120.400 0.099 0.000 2.362 111 D HA 0.343 4.983 4.640 0.000 0.000 0.242 111 D C -0.031 176.296 176.300 0.045 0.000 1.132 111 D CA 0.712 54.762 54.000 0.082 0.000 0.907 111 D CB 1.260 42.120 40.800 0.100 0.000 1.195 111 D HN -0.140 nan 8.370 nan 0.000 0.429 112 T N 1.828 116.404 114.554 0.037 0.000 2.842 112 T HA 0.449 4.800 4.350 0.000 0.000 0.308 112 T C 0.390 175.100 174.700 0.017 0.000 1.041 112 T CA -0.659 61.454 62.100 0.022 0.000 0.964 112 T CB 0.010 68.891 68.868 0.020 0.000 0.972 112 T HN 0.246 nan 8.240 nan 0.000 0.460 113 I N 0.626 121.199 120.570 0.006 0.000 2.488 113 I HA 0.926 5.096 4.170 0.000 0.000 0.299 113 I C -0.244 175.873 176.117 0.001 0.000 0.984 113 I CA -1.114 60.187 61.300 0.002 0.000 1.250 113 I CB 1.292 39.285 38.000 -0.012 0.000 1.389 113 I HN 0.556 nan 8.210 nan 0.000 0.488 114 A N 4.385 127.207 122.820 0.005 0.000 2.398 114 A HA 0.882 5.202 4.320 0.000 0.000 0.301 114 A C -0.599 176.989 177.584 0.008 0.000 1.041 114 A CA -0.509 51.531 52.037 0.005 0.000 0.711 114 A CB 1.436 20.442 19.000 0.010 0.000 1.240 114 A HN 1.136 nan 8.150 nan 0.000 0.420 115 A N 1.399 124.222 122.820 0.006 0.000 2.337 115 A HA 0.936 5.256 4.320 0.000 0.000 0.331 115 A C 0.080 177.678 177.584 0.023 0.000 1.137 115 A CA 0.041 52.085 52.037 0.012 0.000 0.807 115 A CB 1.158 20.159 19.000 0.001 0.000 1.250 115 A HN 2.156 nan 8.150 nan 0.000 0.468 116 S N -0.219 115.505 115.700 0.039 0.000 2.546 116 S HA 0.850 5.320 4.470 0.000 0.000 0.274 116 S C -0.634 174.016 174.600 0.083 0.000 1.121 116 S CA -0.088 58.142 58.200 0.051 0.000 0.887 116 S CB 1.668 64.894 63.200 0.043 0.000 1.094 116 S HN 2.120 nan 8.310 nan 0.000 0.474 117 A N 1.245 124.125 122.820 0.101 0.000 2.386 117 A HA 0.846 5.166 4.320 0.000 0.000 0.311 117 A C -0.685 176.986 177.584 0.146 0.000 1.068 117 A CA -0.616 51.515 52.037 0.156 0.000 0.743 117 A CB 1.533 20.647 19.000 0.190 0.000 1.258 117 A HN 0.930 nan 8.150 nan 0.000 0.429 118 E N 1.889 122.168 120.200 0.131 0.000 2.256 118 E HA 0.514 4.864 4.350 0.000 0.000 0.268 118 E C -1.434 175.158 176.600 -0.013 0.000 0.877 118 E CA -0.635 55.804 56.400 0.065 0.000 0.757 118 E CB 1.950 31.664 29.700 0.023 0.000 1.183 118 E HN 0.434 nan 8.360 nan 0.000 0.418 119 V N 5.141 124.992 119.914 -0.105 0.000 2.479 119 V HA 0.017 4.137 4.120 0.000 0.000 0.281 119 V C 1.113 177.071 176.094 -0.228 0.000 1.031 119 V CA 0.304 62.403 62.300 -0.335 0.000 1.038 119 V CB 0.742 32.363 31.823 -0.338 0.000 0.981 119 V HN 0.670 nan 8.190 nan 0.000 0.478 120 V N 1.383 121.150 119.914 -0.245 0.000 3.604 120 V HA 0.498 4.618 4.120 0.000 0.000 0.277 120 V C 0.317 176.324 176.094 -0.145 0.000 1.399 120 V CA 0.348 62.557 62.300 -0.152 0.000 1.034 120 V CB 0.188 31.948 31.823 -0.105 0.000 0.824 120 V HN 0.830 nan 8.190 nan 0.000 0.439 121 E N 0.465 120.551 120.200 -0.190 0.000 2.390 121 E HA 0.564 4.914 4.350 0.000 0.000 0.280 121 E C -1.774 174.746 176.600 -0.132 0.000 0.992 121 E CA -0.775 55.545 56.400 -0.133 0.000 0.790 121 E CB 2.279 31.926 29.700 -0.089 0.000 1.248 121 E HN 0.370 nan 8.360 nan 0.000 0.447 122 K N 2.507 122.871 120.400 -0.060 0.000 2.513 122 K HA 0.385 4.705 4.320 0.000 0.000 0.251 122 K C -1.277 175.413 176.600 0.151 0.000 0.939 122 K CA -0.697 55.620 56.287 0.050 0.000 0.793 122 K CB 2.356 34.784 32.500 -0.120 0.000 1.241 122 K HN 0.402 nan 8.250 nan 0.000 0.431 123 Q N 1.431 121.375 119.800 0.240 0.000 2.331 123 Q HA 0.179 4.519 4.340 0.000 0.000 0.272 123 Q C -1.577 174.474 176.000 0.085 0.000 1.062 123 Q CA -0.954 54.932 55.803 0.138 0.000 0.806 123 Q CB 2.729 31.490 28.738 0.038 0.000 1.312 123 Q HN 0.547 nan 8.270 nan 0.000 0.431 124 D N 0.299 120.742 120.400 0.073 0.000 2.382 124 D HA 0.079 4.719 4.640 0.000 0.000 0.240 124 D C -0.587 175.694 176.300 -0.032 0.000 1.146 124 D CA 0.420 54.390 54.000 -0.049 0.000 0.897 124 D CB 0.610 41.423 40.800 0.022 0.000 1.197 124 D HN 0.399 nan 8.370 nan 0.000 0.432 125 F N 1.134 120.925 119.950 -0.264 0.000 2.495 125 F HA 0.214 4.741 4.527 0.000 0.000 0.272 125 F C -0.035 175.694 175.800 -0.117 0.000 0.919 125 F CA 0.362 58.243 58.000 -0.197 0.000 1.178 125 F CB 0.382 39.227 39.000 -0.259 0.000 1.030 125 F HN 0.542 nan 8.300 nan 0.000 0.777 126 D N -0.780 119.584 120.400 -0.061 0.000 2.825 126 D HA 0.064 4.704 4.640 0.000 0.000 0.327 126 D C 0.256 176.534 176.300 -0.037 0.000 1.277 126 D CA -0.047 53.889 54.000 -0.107 0.000 0.950 126 D CB 0.228 40.981 40.800 -0.079 0.000 1.438 126 D HN 0.102 nan 8.370 nan 0.000 0.526 127 E N 0.330 120.514 120.200 -0.026 0.000 2.418 127 E HA -0.108 4.242 4.350 0.000 0.000 0.197 127 E C 0.724 177.330 176.600 0.010 0.000 1.026 127 E CA 0.952 57.347 56.400 -0.008 0.000 0.862 127 E CB -0.126 29.569 29.700 -0.008 0.000 0.799 127 E HN 0.468 nan 8.360 nan 0.000 0.518 128 K N 0.413 120.828 120.400 0.025 0.000 2.373 128 K HA 0.151 4.471 4.320 0.000 0.000 0.200 128 K C 0.180 176.802 176.600 0.037 0.000 1.054 128 K CA 0.423 56.734 56.287 0.040 0.000 1.065 128 K CB 0.822 33.354 32.500 0.054 0.000 0.886 128 K HN 0.213 nan 8.250 nan 0.000 0.546 129 S N -1.035 114.664 115.700 -0.001 0.000 2.615 129 S HA 0.678 5.148 4.470 0.000 0.000 0.268 129 S C -0.639 173.767 174.600 -0.324 0.000 1.146 129 S CA -0.862 57.274 58.200 -0.106 0.000 0.818 129 S CB 1.864 65.038 63.200 -0.044 0.000 1.111 129 S HN 0.092 nan 8.310 nan 0.000 0.465 130 G N -0.196 108.152 108.800 -0.754 0.000 2.672 130 G HA2 0.718 4.678 3.960 0.000 0.000 0.292 130 G HA3 0.718 4.678 3.960 0.000 0.000 0.292 130 G C -0.763 173.667 174.900 -0.783 0.000 1.375 130 G CA -0.340 44.025 45.100 -1.225 0.000 0.890 130 G HN 1.789 nan 8.290 nan 0.000 0.476 131 V N -1.067 118.550 119.914 -0.494 0.000 2.427 131 V HA 0.809 4.929 4.120 0.000 0.000 0.286 131 V C -0.308 175.774 176.094 -0.020 0.000 1.034 131 V CA -0.905 61.194 62.300 -0.336 0.000 0.893 131 V CB 1.198 32.665 31.823 -0.594 0.000 0.982 131 V HN 0.521 nan 8.190 nan 0.000 0.452 132 V N 3.872 123.796 119.914 0.018 0.000 2.459 132 V HA 0.532 4.652 4.120 0.000 0.000 0.295 132 V C 0.439 176.431 176.094 -0.170 0.000 1.029 132 V CA -0.105 62.158 62.300 -0.061 0.000 0.874 132 V CB 1.863 33.628 31.823 -0.097 0.000 0.985 132 V HN 1.072 nan 8.190 nan 0.000 0.438 133 T N 4.607 118.984 114.554 -0.295 0.000 2.794 133 T HA 0.659 5.009 4.350 0.000 0.000 0.280 133 T C -1.051 173.365 174.700 -0.473 0.000 0.987 133 T CA -0.144 61.812 62.100 -0.241 0.000 0.993 133 T CB 0.655 69.450 68.868 -0.123 0.000 0.939 133 T HN 0.430 nan 8.240 nan 0.000 0.449 134 Y N 1.321 121.345 120.300 -0.461 0.000 2.468 134 Y HA 0.534 5.084 4.550 0.000 0.000 0.342 134 Y C 0.440 176.122 175.900 -0.363 0.000 1.021 134 Y CA -1.228 56.566 58.100 -0.509 0.000 1.079 134 Y CB 1.451 39.371 38.460 -0.899 0.000 1.226 134 Y HN 0.385 nan 8.280 nan 0.000 0.460 135 K N 2.854 123.242 120.400 -0.020 0.000 2.293 135 K HA 0.486 4.806 4.320 0.000 0.000 0.267 135 K C -1.649 175.017 176.600 0.109 0.000 1.010 135 K CA -0.744 55.562 56.287 0.032 0.000 0.875 135 K CB 0.750 33.257 32.500 0.010 0.000 1.106 135 K HN 0.632 nan 8.250 nan 0.000 0.450 136 L N 3.686 125.013 121.223 0.172 0.000 2.289 136 L HA 0.381 4.721 4.340 0.000 0.000 0.285 136 L C -1.006 175.921 176.870 0.095 0.000 1.049 136 L CA 0.294 55.249 54.840 0.191 0.000 0.804 136 L CB 1.321 43.539 42.059 0.266 0.000 1.195 136 L HN 0.685 nan 8.230 nan 0.000 0.428 137 E N 3.493 123.737 120.200 0.072 0.000 2.246 137 E HA 0.550 4.900 4.350 0.000 0.000 0.266 137 E C -1.640 174.980 176.600 0.033 0.000 0.880 137 E CA -0.677 55.748 56.400 0.042 0.000 0.762 137 E CB 2.325 32.047 29.700 0.037 0.000 1.180 137 E HN 0.416 nan 8.360 nan 0.000 0.416 138 V N 3.602 123.530 119.914 0.023 0.000 2.487 138 V HA 0.429 4.550 4.120 0.000 0.000 0.298 138 V C -0.361 175.745 176.094 0.019 0.000 1.028 138 V CA -0.794 61.516 62.300 0.018 0.000 0.860 138 V CB 1.621 33.451 31.823 0.011 0.000 0.991 138 V HN 0.557 nan 8.190 nan 0.000 0.427 139 K N 3.011 123.422 120.400 0.019 0.000 2.328 139 K HA 0.564 4.884 4.320 0.000 0.000 0.246 139 K C -0.513 176.100 176.600 0.023 0.000 0.955 139 K CA -0.852 55.449 56.287 0.023 0.000 0.817 139 K CB 2.037 34.551 32.500 0.023 0.000 1.208 139 K HN 0.841 nan 8.250 nan 0.000 0.432 140 N N 0.252 118.971 118.700 0.031 0.000 2.476 140 N HA -0.058 4.682 4.740 0.000 0.000 0.287 140 N C 0.871 176.402 175.510 0.035 0.000 1.262 140 N CA -0.473 52.598 53.050 0.035 0.000 0.980 140 N CB 0.256 38.774 38.487 0.051 0.000 1.163 140 N HN 0.522 nan 8.380 nan 0.000 0.592 141 Q N -0.030 119.793 119.800 0.038 0.000 2.308 141 Q HA -0.243 4.097 4.340 0.000 0.000 0.209 141 Q C 0.190 176.209 176.000 0.032 0.000 0.985 141 Q CA 1.570 57.393 55.803 0.033 0.000 0.881 141 Q CB -0.476 28.282 28.738 0.034 0.000 0.917 141 Q HN 0.874 nan 8.270 nan 0.000 0.443 142 R N -0.610 119.913 120.500 0.038 0.000 2.694 142 R HA 0.469 4.809 4.340 0.000 0.000 0.334 142 R C 0.831 177.151 176.300 0.033 0.000 1.143 142 R CA 0.211 56.333 56.100 0.035 0.000 1.073 142 R CB -0.062 30.262 30.300 0.039 0.000 1.366 142 R HN 0.221 nan 8.270 nan 0.000 0.577 143 G N 0.815 109.633 108.800 0.031 0.000 2.257 143 G HA2 -0.371 3.589 3.960 0.000 0.000 0.267 143 G HA3 -0.371 3.589 3.960 0.000 0.000 0.267 143 G C -0.120 174.798 174.900 0.031 0.000 0.984 143 G CA 0.485 45.602 45.100 0.028 0.000 0.626 143 G HN 0.570 nan 8.290 nan 0.000 0.540 144 E N -0.168 120.055 120.200 0.038 0.000 2.413 144 E HA 0.392 4.742 4.350 0.000 0.000 0.263 144 E C 0.087 176.710 176.600 0.038 0.000 1.015 144 E CA -0.568 55.858 56.400 0.042 0.000 0.916 144 E CB 1.064 30.797 29.700 0.055 0.000 0.947 144 E HN 0.196 nan 8.360 nan 0.000 0.440 145 L N 4.632 125.877 121.223 0.036 0.000 2.283 145 L HA 0.011 4.351 4.340 0.000 0.000 0.287 145 L C 0.617 177.509 176.870 0.037 0.000 1.073 145 L CA 0.223 55.082 54.840 0.032 0.000 0.822 145 L CB 1.044 43.119 42.059 0.027 0.000 1.186 145 L HN 0.574 nan 8.230 nan 0.000 0.436 146 V N 3.519 123.454 119.914 0.035 0.000 2.825 146 V HA 0.299 4.419 4.120 0.000 0.000 0.246 146 V C 0.395 176.521 176.094 0.053 0.000 1.068 146 V CA 0.427 62.752 62.300 0.042 0.000 1.088 146 V CB -0.099 31.739 31.823 0.026 0.000 0.733 146 V HN 0.572 nan 8.190 nan 0.000 0.468 147 L N -0.563 120.680 121.223 0.033 0.000 2.466 147 L HA 0.776 5.116 4.340 0.000 0.000 0.258 147 L C -0.999 175.860 176.870 -0.019 0.000 0.973 147 L CA -0.005 54.841 54.840 0.010 0.000 0.826 147 L CB 2.335 44.419 42.059 0.041 0.000 1.372 147 L HN 0.129 nan 8.230 nan 0.000 0.409 148 T N 2.566 117.081 114.554 -0.065 0.000 2.909 148 T HA 0.925 5.275 4.350 0.000 0.000 0.299 148 T C -1.377 173.285 174.700 -0.064 0.000 1.073 148 T CA 0.192 62.270 62.100 -0.038 0.000 0.999 148 T CB 1.658 70.512 68.868 -0.025 0.000 1.098 148 T HN 1.024 nan 8.240 nan 0.000 0.477 149 A N 2.796 125.619 122.820 0.005 0.000 2.610 149 A HA 0.816 5.136 4.320 0.000 0.000 0.291 149 A C -2.334 175.320 177.584 0.118 0.000 1.086 149 A CA -0.611 51.446 52.037 0.032 0.000 0.677 149 A CB 1.480 20.500 19.000 0.034 0.000 1.278 149 A HN 0.698 nan 8.150 nan 0.000 0.414 150 L N 1.631 122.932 121.223 0.131 0.000 2.376 150 L HA 0.740 5.080 4.340 0.000 0.000 0.275 150 L C -1.024 175.996 176.870 0.249 0.000 0.987 150 L CA -0.297 54.624 54.840 0.135 0.000 0.828 150 L CB 1.197 43.294 42.059 0.065 0.000 1.249 150 L HN 0.782 nan 8.230 nan 0.000 0.409 151 Y N 1.434 121.838 120.300 0.172 0.000 2.581 151 Y HA 0.914 5.464 4.550 0.000 0.000 0.345 151 Y C -0.663 175.432 175.900 0.325 0.000 1.036 151 Y CA -1.135 57.121 58.100 0.259 0.000 1.042 151 Y CB 1.888 40.539 38.460 0.318 0.000 1.289 151 Y HN 0.519 nan 8.280 nan 0.000 0.471 152 S N 1.221 117.216 115.700 0.493 0.000 2.549 152 S HA 0.962 5.432 4.470 0.000 0.000 0.280 152 S C -1.157 173.730 174.600 0.478 0.000 1.109 152 S CA -0.443 57.970 58.200 0.355 0.000 0.905 152 S CB 1.650 64.971 63.200 0.202 0.000 1.081 152 S HN 1.468 nan 8.310 nan 0.000 0.477 153 A N 1.809 124.830 122.820 0.335 0.000 2.374 153 A HA 0.797 5.117 4.320 0.000 0.000 0.317 153 A C -1.001 176.637 177.584 0.091 0.000 1.094 153 A CA -0.875 51.322 52.037 0.266 0.000 0.765 153 A CB 1.324 20.440 19.000 0.193 0.000 1.268 153 A HN 1.087 nan 8.150 nan 0.000 0.438 154 L N 3.722 124.976 121.223 0.051 0.000 2.255 154 L HA 0.671 5.011 4.340 0.000 0.000 0.289 154 L C -0.628 176.211 176.870 -0.051 0.000 1.046 154 L CA -0.631 54.127 54.840 -0.137 0.000 0.816 154 L CB 0.224 42.187 42.059 -0.161 0.000 1.197 154 L HN 0.697 nan 8.230 nan 0.000 0.427 155 I N 1.573 122.113 120.570 -0.050 0.000 2.530 155 I HA 0.547 4.717 4.170 0.000 0.000 0.297 155 I C -0.265 175.867 176.117 0.026 0.000 1.011 155 I CA -1.088 60.225 61.300 0.021 0.000 1.107 155 I CB 1.685 39.741 38.000 0.095 0.000 1.285 155 I HN 0.608 nan 8.210 nan 0.000 0.436 156 R N 4.164 124.702 120.500 0.064 0.000 2.679 156 R HA 0.216 4.556 4.340 0.000 0.000 0.268 156 R C -0.527 175.935 176.300 0.270 0.000 1.044 156 R CA 0.221 56.401 56.100 0.132 0.000 1.105 156 R CB 0.640 31.033 30.300 0.155 0.000 0.989 156 R HN 0.664 nan 8.270 nan 0.000 0.447 157 K N 1.750 122.285 120.400 0.226 0.000 2.098 157 K HA 0.182 4.502 4.320 0.000 0.000 0.261 157 K C -0.390 176.294 176.600 0.139 0.000 0.987 157 K CA -0.602 55.830 56.287 0.241 0.000 0.916 157 K CB 1.413 33.998 32.500 0.140 0.000 1.039 157 K HN 0.606 nan 8.250 nan 0.000 0.455 158 T N 4.180 118.685 114.554 -0.082 0.000 2.934 158 T HA 0.034 4.384 4.350 0.000 0.000 0.306 158 T C -1.475 173.039 174.700 -0.310 0.000 1.042 158 T CA -0.929 60.809 62.100 -0.603 0.000 1.145 158 T CB -0.038 68.550 68.868 -0.466 0.000 0.982 158 T HN 0.484 nan 8.240 nan 0.000 0.544 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.018 63.100 -0.137 0.000 0.800 159 P CB 0.000 31.647 31.700 -0.088 0.000 0.726