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 3fl8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 I N 3.387 123.960 120.570 0.006 0.000 2.337 2 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 2 I C -0.385 175.731 176.117 -0.002 0.000 1.046 2 I CA -0.838 60.464 61.300 0.004 0.000 1.324 2 I CB 1.436 39.422 38.000 -0.025 0.000 1.409 2 I HN 0.463 nan 8.210 nan 0.000 0.494 3 V N 6.241 126.204 119.914 0.082 0.000 2.368 3 V HA 0.220 4.340 4.120 -0.001 0.000 0.266 3 V C 0.263 176.429 176.094 0.120 0.000 1.045 3 V CA -0.093 62.292 62.300 0.141 0.000 0.899 3 V CB 0.941 32.964 31.823 0.333 0.000 1.006 3 V HN 0.708 nan 8.190 nan 0.000 0.470 4 S N 5.217 120.941 115.700 0.041 0.000 2.473 4 S HA 0.679 5.148 4.470 -0.001 0.000 0.307 4 S C -0.620 174.278 174.600 0.496 0.000 1.094 4 S CA -0.425 57.868 58.200 0.155 0.000 1.070 4 S CB 0.953 64.068 63.200 -0.141 0.000 1.019 4 S HN 0.425 nan 8.310 nan 0.000 0.480 5 F N 2.805 122.955 119.950 0.333 0.000 2.410 5 F HA 0.504 5.031 4.527 -0.001 0.000 0.348 5 F C 0.266 176.344 175.800 0.462 0.000 1.106 5 F CA -1.445 56.796 58.000 0.402 0.000 1.163 5 F CB 1.044 40.226 39.000 0.304 0.000 1.129 5 F HN 0.387 nan 8.300 nan 0.000 0.516 6 M N 5.675 125.652 119.600 0.627 0.000 2.125 6 M HA 0.635 5.114 4.480 -0.001 0.000 0.321 6 M C -1.903 174.557 176.300 0.267 0.000 0.983 6 M CA -0.540 55.048 55.300 0.480 0.000 0.934 6 M CB 1.236 34.131 32.600 0.492 0.000 1.542 6 M HN 0.298 nan 8.290 nan 0.000 0.424 7 V N 4.109 124.102 119.914 0.132 0.000 3.012 7 V HA 0.980 5.100 4.120 -0.001 0.000 0.307 7 V C -1.764 174.320 176.094 -0.016 0.000 1.166 7 V CA -0.232 62.029 62.300 -0.065 0.000 0.974 7 V CB 2.222 33.725 31.823 -0.534 0.000 1.040 7 V HN 1.066 nan 8.190 nan 0.000 0.428 8 A N 7.775 130.609 122.820 0.023 0.000 2.330 8 A HA 0.977 5.297 4.320 -0.001 0.000 0.313 8 A C -0.612 177.033 177.584 0.103 0.000 1.124 8 A CA -0.449 51.633 52.037 0.074 0.000 0.774 8 A CB 1.291 20.409 19.000 0.196 0.000 1.198 8 A HN 1.552 nan 8.150 nan 0.000 0.465 9 M N 1.512 121.081 119.600 -0.051 0.000 2.569 9 M HA 0.669 5.149 4.480 -0.001 0.000 0.279 9 M C -1.289 174.950 176.300 -0.101 0.000 1.253 9 M CA -0.822 54.487 55.300 0.015 0.000 0.867 9 M CB 1.916 34.533 32.600 0.029 0.000 1.727 9 M HN 0.609 nan 8.290 nan 0.000 0.467 10 D N 0.882 121.294 120.400 0.020 0.000 2.507 10 D HA 0.225 4.865 4.640 -0.001 0.000 0.280 10 D C 0.405 176.764 176.300 0.098 0.000 1.219 10 D CA -0.007 54.035 54.000 0.069 0.000 1.085 10 D CB 0.270 41.262 40.800 0.321 0.000 1.134 10 D HN 0.821 nan 8.370 nan 0.000 0.583 11 E N -1.164 119.089 120.200 0.089 0.000 2.265 11 E HA -0.118 4.231 4.350 -0.001 0.000 0.196 11 E C 0.575 177.219 176.600 0.072 0.000 0.996 11 E CA 0.959 57.383 56.400 0.040 0.000 0.832 11 E CB -0.347 29.345 29.700 -0.014 0.000 0.756 11 E HN 0.450 nan 8.360 nan 0.000 0.491 12 N N -0.019 118.764 118.700 0.137 0.000 2.234 12 N HA 0.193 4.933 4.740 -0.001 0.000 0.227 12 N C -0.631 175.078 175.510 0.331 0.000 1.151 12 N CA -0.170 53.001 53.050 0.201 0.000 0.865 12 N CB 0.614 39.240 38.487 0.231 0.000 1.066 12 N HN -0.024 nan 8.380 nan 0.000 0.515 13 R N -1.089 119.570 120.500 0.266 0.000 3.936 13 R HA -0.127 4.212 4.340 -0.001 0.000 0.366 13 R C -0.640 175.827 176.300 0.278 0.000 1.158 13 R CA 0.140 56.428 56.100 0.314 0.000 0.969 13 R CB -2.456 28.076 30.300 0.387 0.000 1.504 13 R HN 0.036 nan 8.270 nan 0.000 0.538 14 V N 2.543 122.537 119.914 0.133 0.000 2.599 14 V HA -0.033 4.087 4.120 -0.001 0.000 0.300 14 V C 1.850 177.977 176.094 0.056 0.000 1.034 14 V CA 1.452 63.652 62.300 -0.167 0.000 1.115 14 V CB 0.633 32.415 31.823 -0.069 0.000 0.934 14 V HN 0.386 nan 8.190 nan 0.000 0.485 15 I N 1.433 121.964 120.570 -0.064 0.000 4.338 15 I HA 0.702 4.871 4.170 -0.001 0.000 0.329 15 I C 0.615 176.618 176.117 -0.191 0.000 1.378 15 I CA 0.066 61.380 61.300 0.023 0.000 1.170 15 I CB 0.797 38.862 38.000 0.109 0.000 1.206 15 I HN 0.628 nan 8.210 nan 0.000 0.432 16 G N 1.455 110.090 108.800 -0.276 0.000 2.667 16 G HA2 0.529 4.488 3.960 -0.001 0.000 0.294 16 G HA3 0.529 4.488 3.960 -0.001 0.000 0.294 16 G C -2.211 172.523 174.900 -0.277 0.000 1.467 16 G CA -0.674 44.239 45.100 -0.312 0.000 0.852 16 G HN 0.051 nan 8.290 nan 0.000 0.521 17 K N 1.368 121.615 120.400 -0.255 0.000 2.541 17 K HA 0.507 4.826 4.320 -0.001 0.000 0.250 17 K C 0.582 177.102 176.600 -0.134 0.000 0.950 17 K CA -0.052 56.135 56.287 -0.168 0.000 0.805 17 K CB 0.910 33.324 32.500 -0.145 0.000 1.166 17 K HN 0.677 nan 8.250 nan 0.000 0.430 18 D N 1.932 122.279 120.400 -0.088 0.000 3.927 18 D HA -0.409 4.230 4.640 -0.001 0.000 0.142 18 D C 0.664 176.911 176.300 -0.088 0.000 0.830 18 D CA 2.346 56.304 54.000 -0.069 0.000 1.091 18 D CB -0.798 39.966 40.800 -0.061 0.000 0.495 18 D HN 0.648 nan 8.370 nan 0.000 0.489 19 N N 1.055 119.698 118.700 -0.095 0.000 2.368 19 N HA 0.023 4.763 4.740 -0.001 0.000 0.178 19 N C 0.844 176.263 175.510 -0.152 0.000 1.076 19 N CA 0.577 53.564 53.050 -0.104 0.000 0.889 19 N CB 0.034 38.473 38.487 -0.080 0.000 1.040 19 N HN 0.231 nan 8.380 nan 0.000 0.463 20 N N -0.319 118.272 118.700 -0.182 0.000 2.491 20 N HA 0.477 5.217 4.740 -0.001 0.000 0.279 20 N C -0.701 174.577 175.510 -0.386 0.000 1.236 20 N CA -0.440 52.465 53.050 -0.242 0.000 0.982 20 N CB 1.099 39.465 38.487 -0.202 0.000 1.194 20 N HN 0.238 nan 8.380 nan 0.000 0.582 21 L N 1.901 122.816 121.223 -0.513 0.000 2.331 21 L HA 0.244 4.583 4.340 -0.001 0.000 0.278 21 L C -1.240 175.098 176.870 -0.888 0.000 1.106 21 L CA -1.319 52.954 54.840 -0.945 0.000 0.824 21 L CB 0.682 42.080 42.059 -1.102 0.000 1.142 21 L HN 0.356 nan 8.230 nan 0.000 0.443 22 P HA -0.077 nan 4.420 nan 0.000 0.230 22 P C -0.866 176.138 177.300 -0.493 0.000 1.158 22 P CA 0.714 63.456 63.100 -0.597 0.000 0.769 22 P CB 0.065 31.459 31.700 -0.510 0.000 0.807 23 W N -0.998 119.967 121.300 -0.558 0.000 2.820 23 W HA 0.684 5.344 4.660 -0.001 0.000 0.350 23 W C -0.463 175.962 176.519 -0.157 0.000 1.116 23 W CA -1.512 55.616 57.345 -0.362 0.000 1.146 23 W CB 0.850 29.934 29.460 -0.626 0.000 1.433 23 W HN -0.465 nan 8.180 nan 0.000 0.561 24 R N 2.295 122.947 120.500 0.253 0.000 2.412 24 R HA 0.500 4.840 4.340 -0.001 0.000 0.304 24 R C -1.614 174.796 176.300 0.183 0.000 1.066 24 R CA -0.486 55.702 56.100 0.145 0.000 0.923 24 R CB 0.365 30.711 30.300 0.077 0.000 1.156 24 R HN 0.811 nan 8.270 nan 0.000 0.513 25 L N 7.104 128.435 121.223 0.179 0.000 2.457 25 L HA 0.384 4.724 4.340 -0.001 0.000 0.252 25 L C -1.850 175.072 176.870 0.086 0.000 1.132 25 L CA -1.998 52.882 54.840 0.066 0.000 0.938 25 L CB 1.794 43.742 42.059 -0.185 0.000 1.246 25 L HN 0.433 nan 8.230 nan 0.000 0.476 26 P HA -0.234 nan 4.420 nan 0.000 0.216 26 P C 1.780 179.157 177.300 0.128 0.000 1.154 26 P CA 1.255 64.410 63.100 0.092 0.000 0.865 26 P CB 0.398 32.142 31.700 0.074 0.000 0.789 27 S N -1.041 114.757 115.700 0.163 0.000 2.382 27 S HA -0.200 4.269 4.470 -0.001 0.000 0.228 27 S C 2.041 176.839 174.600 0.331 0.000 1.027 27 S CA 1.110 59.449 58.200 0.232 0.000 0.991 27 S CB -0.838 62.527 63.200 0.274 0.000 0.823 27 S HN 0.053 nan 8.310 nan 0.000 0.469 28 E N 1.020 121.412 120.200 0.320 0.000 2.058 28 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 28 E C 2.083 178.892 176.600 0.349 0.000 0.997 28 E CA 1.213 57.852 56.400 0.399 0.000 0.801 28 E CB -0.383 29.377 29.700 0.100 0.000 0.746 28 E HN 0.572 nan 8.360 nan 0.000 0.450 29 L N 0.368 121.727 121.223 0.227 0.000 2.141 29 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 29 L C 2.716 179.670 176.870 0.139 0.000 1.094 29 L CA 0.947 55.896 54.840 0.181 0.000 0.763 29 L CB -0.354 41.781 42.059 0.127 0.000 0.908 29 L HN 0.133 nan 8.230 nan 0.000 0.437 30 Q N -0.509 119.375 119.800 0.140 0.000 2.167 30 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 30 Q C 1.996 178.037 176.000 0.068 0.000 0.970 30 Q CA 1.614 57.470 55.803 0.088 0.000 0.855 30 Q CB -0.353 28.442 28.738 0.095 0.000 0.911 30 Q HN 0.520 nan 8.270 nan 0.000 0.438 31 Y N -0.714 119.584 120.300 -0.003 0.000 2.163 31 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 31 Y C 1.837 177.665 175.900 -0.120 0.000 1.136 31 Y CA 1.529 59.545 58.100 -0.138 0.000 1.147 31 Y CB -0.315 37.933 38.460 -0.354 0.000 0.987 31 Y HN -0.052 nan 8.280 nan 0.000 0.509 32 V N 1.359 121.282 119.914 0.016 0.000 2.282 32 V HA -0.376 3.743 4.120 -0.001 0.000 0.249 32 V C 2.486 178.442 176.094 -0.230 0.000 1.057 32 V CA 2.492 64.742 62.300 -0.083 0.000 1.032 32 V CB -0.815 31.106 31.823 0.164 0.000 0.645 32 V HN 0.418 nan 8.190 nan 0.000 0.447 33 K N 0.336 120.654 120.400 -0.137 0.000 2.026 33 K HA -0.264 4.055 4.320 -0.001 0.000 0.208 33 K C 2.322 178.797 176.600 -0.210 0.000 1.048 33 K CA 2.075 58.268 56.287 -0.157 0.000 0.929 33 K CB -0.218 32.231 32.500 -0.084 0.000 0.713 33 K HN 0.415 nan 8.250 nan 0.000 0.439 34 K N -0.184 120.083 120.400 -0.222 0.000 2.026 34 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 34 K C 1.775 178.190 176.600 -0.308 0.000 1.048 34 K CA 2.022 58.171 56.287 -0.229 0.000 0.929 34 K CB -0.096 32.278 32.500 -0.210 0.000 0.713 34 K HN 0.153 nan 8.250 nan 0.000 0.439 35 T N 0.025 114.278 114.554 -0.502 0.000 2.821 35 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 35 T C 1.614 175.981 174.700 -0.555 0.000 1.046 35 T CA 1.730 63.490 62.100 -0.567 0.000 1.139 35 T CB -0.240 68.107 68.868 -0.868 0.000 0.871 35 T HN 0.532 nan 8.240 nan 0.000 0.454 36 T N -0.354 113.822 114.554 -0.630 0.000 3.144 36 T HA 0.346 4.696 4.350 -0.001 0.000 0.249 36 T C 0.596 175.194 174.700 -0.170 0.000 1.089 36 T CA -0.282 61.427 62.100 -0.651 0.000 0.989 36 T CB -0.507 67.918 68.868 -0.739 0.000 0.992 36 T HN 0.261 nan 8.240 nan 0.000 0.540 37 M N 2.187 121.708 119.600 -0.132 0.000 2.268 37 M HA 0.376 4.855 4.480 -0.001 0.000 0.349 37 M C 1.184 177.395 176.300 -0.148 0.000 1.485 37 M CA 1.406 56.637 55.300 -0.115 0.000 1.094 37 M CB -0.336 32.197 32.600 -0.112 0.000 1.843 37 M HN 0.595 nan 8.290 nan 0.000 0.460 38 G N 3.279 111.967 108.800 -0.186 0.000 2.136 38 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.242 38 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.242 38 G C -0.635 173.979 174.900 -0.477 0.000 0.989 38 G CA 0.373 45.290 45.100 -0.305 0.000 0.682 38 G HN 0.885 nan 8.290 nan 0.000 0.522 39 H N -0.479 118.610 119.070 0.031 0.000 2.768 39 H HA 0.533 5.089 4.556 -0.001 0.000 0.371 39 H C -2.596 172.780 175.328 0.079 0.000 1.151 39 H CA -2.049 54.062 56.048 0.105 0.000 1.165 39 H CB 2.037 31.975 29.762 0.294 0.000 1.722 39 H HN 0.058 nan 8.280 nan 0.000 0.543 40 P HA 0.009 nan 4.420 nan 0.000 0.266 40 P C -0.638 176.728 177.300 0.109 0.000 1.195 40 P CA 0.157 63.315 63.100 0.097 0.000 0.768 40 P CB 0.677 32.421 31.700 0.074 0.000 0.838 41 L N 4.177 125.399 121.223 -0.001 0.000 2.287 41 L HA 0.412 4.752 4.340 -0.001 0.000 0.287 41 L C -0.121 176.728 176.870 -0.035 0.000 1.022 41 L CA -0.734 54.070 54.840 -0.060 0.000 0.814 41 L CB 0.860 42.756 42.059 -0.272 0.000 1.217 41 L HN 0.173 nan 8.230 nan 0.000 0.420 42 I N 5.689 126.256 120.570 -0.005 0.000 2.330 42 I HA 0.442 4.612 4.170 -0.001 0.000 0.289 42 I C 0.043 176.156 176.117 -0.008 0.000 1.001 42 I CA -0.266 60.998 61.300 -0.060 0.000 1.193 42 I CB 1.298 39.167 38.000 -0.218 0.000 1.345 42 I HN 0.663 nan 8.210 nan 0.000 0.461 43 M N 3.781 123.388 119.600 0.011 0.000 2.531 43 M HA 0.778 5.258 4.480 -0.001 0.000 0.286 43 M C -0.090 176.211 176.300 0.001 0.000 1.232 43 M CA -0.701 54.625 55.300 0.043 0.000 0.877 43 M CB 2.186 34.898 32.600 0.185 0.000 1.726 43 M HN 0.416 nan 8.290 nan 0.000 0.463 44 G N 1.076 109.859 108.800 -0.028 0.000 2.636 44 G HA2 0.230 4.190 3.960 -0.001 0.000 0.246 44 G HA3 0.230 4.190 3.960 -0.001 0.000 0.246 44 G C 0.337 175.219 174.900 -0.030 0.000 1.216 44 G CA -0.469 44.601 45.100 -0.051 0.000 0.854 44 G HN 1.024 nan 8.290 nan 0.000 0.572 45 R N 0.320 120.755 120.500 -0.108 0.000 2.080 45 R HA -0.110 4.230 4.340 -0.001 0.000 0.236 45 R C 2.430 178.732 176.300 0.004 0.000 1.137 45 R CA 1.825 57.848 56.100 -0.127 0.000 0.943 45 R CB -0.319 29.750 30.300 -0.385 0.000 0.846 45 R HN 0.620 nan 8.270 nan 0.000 0.431 46 K N 0.126 120.507 120.400 -0.031 0.000 2.044 46 K HA -0.203 4.117 4.320 -0.001 0.000 0.210 46 K C 2.012 178.613 176.600 0.000 0.000 1.049 46 K CA 1.958 58.237 56.287 -0.014 0.000 0.927 46 K CB -0.349 32.131 32.500 -0.033 0.000 0.713 46 K HN 0.196 nan 8.250 nan 0.000 0.443 47 N N 0.288 118.990 118.700 0.004 0.000 2.120 47 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 47 N C 1.691 177.240 175.510 0.065 0.000 1.024 47 N CA 1.147 54.202 53.050 0.009 0.000 0.852 47 N CB -0.187 38.300 38.487 0.001 0.000 1.003 47 N HN 0.258 nan 8.380 nan 0.000 0.424 48 Y N 1.091 121.399 120.300 0.014 0.000 2.242 48 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 48 Y C 1.885 177.807 175.900 0.036 0.000 1.137 48 Y CA 1.604 59.729 58.100 0.040 0.000 1.181 48 Y CB -0.170 38.318 38.460 0.047 0.000 0.989 48 Y HN 0.175 nan 8.280 nan 0.000 0.527 49 E N -0.126 120.077 120.200 0.005 0.000 2.150 49 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 49 E C 2.275 178.795 176.600 -0.132 0.000 0.985 49 E CA 0.719 57.077 56.400 -0.070 0.000 0.814 49 E CB -0.216 29.524 29.700 0.066 0.000 0.752 49 E HN 0.583 nan 8.360 nan 0.000 0.466 50 A N 0.836 123.593 122.820 -0.104 0.000 1.969 50 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 50 A C 2.047 179.550 177.584 -0.136 0.000 1.169 50 A CA 0.903 52.875 52.037 -0.109 0.000 0.635 50 A CB -0.352 18.588 19.000 -0.099 0.000 0.810 50 A HN 0.154 nan 8.150 nan 0.000 0.445 51 I N -1.905 118.561 120.570 -0.174 0.000 2.716 51 I HA 0.077 4.246 4.170 -0.001 0.000 0.259 51 I C 2.092 178.073 176.117 -0.226 0.000 1.172 51 I CA 0.874 62.073 61.300 -0.167 0.000 1.478 51 I CB -0.147 37.781 38.000 -0.122 0.000 1.104 51 I HN 0.483 nan 8.210 nan 0.000 0.439 52 G N 1.802 110.395 108.800 -0.346 0.000 2.383 52 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.229 52 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.229 52 G C 0.585 175.313 174.900 -0.288 0.000 1.089 52 G CA 0.295 45.233 45.100 -0.270 0.000 0.640 52 G HN 0.496 nan 8.290 nan 0.000 0.510 53 R N 0.157 120.491 120.500 -0.277 0.000 2.808 53 R HA 0.663 5.002 4.340 -0.001 0.000 0.272 53 R C -3.382 172.913 176.300 -0.007 0.000 0.995 53 R CA -2.003 54.034 56.100 -0.105 0.000 0.917 53 R CB 1.544 31.817 30.300 -0.045 0.000 1.217 53 R HN 0.089 nan 8.270 nan 0.000 0.471 54 P HA 0.067 nan 4.420 nan 0.000 0.267 54 P C -0.589 176.748 177.300 0.062 0.000 1.205 54 P CA -0.064 63.159 63.100 0.204 0.000 0.765 54 P CB 0.452 32.233 31.700 0.134 0.000 0.828 55 L N 6.302 127.540 121.223 0.025 0.000 2.385 55 L HA 0.233 4.572 4.340 -0.001 0.000 0.281 55 L C -1.875 174.967 176.870 -0.046 0.000 1.106 55 L CA -1.938 52.878 54.840 -0.041 0.000 0.856 55 L CB 0.022 42.015 42.059 -0.110 0.000 1.186 55 L HN 0.191 nan 8.230 nan 0.000 0.453 56 P HA 0.055 nan 4.420 nan 0.000 0.268 56 P C 0.855 178.122 177.300 -0.054 0.000 1.208 56 P CA 0.380 63.458 63.100 -0.037 0.000 0.777 56 P CB 0.756 32.437 31.700 -0.031 0.000 0.875 57 G N 0.671 109.441 108.800 -0.050 0.000 2.159 57 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.256 57 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.256 57 G C 0.072 174.930 174.900 -0.070 0.000 0.977 57 G CA -0.110 44.954 45.100 -0.060 0.000 0.652 57 G HN 0.605 nan 8.290 nan 0.000 0.531 58 R N -0.881 119.578 120.500 -0.067 0.000 2.771 58 R HA 0.635 4.975 4.340 -0.001 0.000 0.274 58 R C 0.071 176.342 176.300 -0.048 0.000 0.987 58 R CA -0.991 55.070 56.100 -0.066 0.000 0.908 58 R CB 0.990 31.234 30.300 -0.093 0.000 1.213 58 R HN 0.193 nan 8.270 nan 0.000 0.468 59 R N 1.627 122.106 120.500 -0.034 0.000 2.399 59 R HA 0.080 4.420 4.340 -0.001 0.000 0.324 59 R C -0.438 175.839 176.300 -0.038 0.000 1.030 59 R CA 0.261 56.345 56.100 -0.027 0.000 0.984 59 R CB 0.020 30.314 30.300 -0.011 0.000 0.961 59 R HN 0.437 nan 8.270 nan 0.000 0.433 60 N N 4.621 123.295 118.700 -0.045 0.000 2.420 60 N HA 0.182 4.921 4.740 -0.001 0.000 0.249 60 N C -0.490 174.976 175.510 -0.072 0.000 1.033 60 N CA -0.108 52.910 53.050 -0.054 0.000 0.944 60 N CB 1.217 39.687 38.487 -0.030 0.000 1.113 60 N HN 0.301 nan 8.380 nan 0.000 0.502 61 I N 4.062 124.592 120.570 -0.066 0.000 2.355 61 I HA 0.366 4.536 4.170 -0.001 0.000 0.288 61 I C 0.002 176.067 176.117 -0.086 0.000 0.999 61 I CA -0.595 60.661 61.300 -0.074 0.000 1.163 61 I CB 1.296 39.264 38.000 -0.054 0.000 1.316 61 I HN 0.268 nan 8.210 nan 0.000 0.454 62 I N 6.793 127.291 120.570 -0.119 0.000 2.359 62 I HA 0.303 4.473 4.170 -0.001 0.000 0.294 62 I C -0.303 175.731 176.117 -0.139 0.000 0.987 62 I CA -0.812 60.414 61.300 -0.123 0.000 1.225 62 I CB 1.736 39.646 38.000 -0.149 0.000 1.366 62 I HN 0.184 nan 8.210 nan 0.000 0.466 63 V N 5.295 125.137 119.914 -0.120 0.000 2.350 63 V HA 0.470 4.590 4.120 -0.001 0.000 0.276 63 V C 0.075 176.072 176.094 -0.162 0.000 1.028 63 V CA -0.105 62.122 62.300 -0.122 0.000 0.860 63 V CB 1.328 33.137 31.823 -0.024 0.000 0.990 63 V HN 0.835 nan 8.190 nan 0.000 0.453 64 T N 4.097 118.534 114.554 -0.195 0.000 2.932 64 T HA 0.322 4.672 4.350 -0.001 0.000 0.318 64 T C 0.630 175.317 174.700 -0.022 0.000 1.265 64 T CA -0.598 61.402 62.100 -0.167 0.000 1.036 64 T CB 1.795 70.461 68.868 -0.336 0.000 1.209 64 T HN 0.690 nan 8.240 nan 0.000 0.484 65 R N 2.521 123.020 120.500 -0.002 0.000 2.189 65 R HA 0.033 4.373 4.340 -0.001 0.000 0.223 65 R C 0.517 176.871 176.300 0.091 0.000 1.092 65 R CA 0.669 56.801 56.100 0.053 0.000 0.989 65 R CB -0.124 30.181 30.300 0.009 0.000 0.876 65 R HN 0.509 nan 8.270 nan 0.000 0.457 66 N N 1.765 120.511 118.700 0.077 0.000 2.406 66 N HA -0.062 4.678 4.740 -0.001 0.000 0.265 66 N C 0.145 175.743 175.510 0.146 0.000 1.203 66 N CA 0.277 53.376 53.050 0.082 0.000 0.945 66 N CB 0.936 39.460 38.487 0.061 0.000 1.165 66 N HN 0.116 nan 8.380 nan 0.000 0.485 67 E N 2.321 122.522 120.200 0.002 0.000 2.338 67 E HA -0.065 4.285 4.350 -0.001 0.000 0.197 67 E C 1.241 177.829 176.600 -0.020 0.000 1.007 67 E CA 0.727 57.027 56.400 -0.168 0.000 0.849 67 E CB -0.032 29.532 29.700 -0.226 0.000 0.774 67 E HN 0.790 nan 8.360 nan 0.000 0.506 68 G N -0.405 108.422 108.800 0.045 0.000 2.838 68 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.210 68 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.210 68 G C 0.378 175.306 174.900 0.046 0.000 1.153 68 G CA -0.414 44.730 45.100 0.074 0.000 0.778 68 G HN 0.177 nan 8.290 nan 0.000 0.539 69 Y N 2.068 122.307 120.300 -0.101 0.000 2.721 69 Y HA 0.311 4.861 4.550 -0.001 0.000 0.329 69 Y C -0.017 175.664 175.900 -0.366 0.000 1.211 69 Y CA 0.063 58.084 58.100 -0.131 0.000 1.512 69 Y CB 0.036 38.442 38.460 -0.091 0.000 1.249 69 Y HN 0.259 nan 8.280 nan 0.000 0.549 70 H N 2.450 121.205 119.070 -0.525 0.000 2.930 70 H HA 0.647 5.203 4.556 -0.000 0.000 0.371 70 H C -1.488 173.508 175.328 -0.554 0.000 1.169 70 H CA -0.915 54.896 56.048 -0.395 0.000 1.157 70 H CB 2.065 31.721 29.762 -0.177 0.000 1.789 70 H HN 0.497 nan 8.280 nan 0.000 0.547 71 V N 1.601 121.374 119.914 -0.235 0.000 2.817 71 V HA 0.318 4.437 4.120 -0.001 0.000 0.303 71 V C -0.825 175.212 176.094 -0.096 0.000 1.151 71 V CA -0.765 61.415 62.300 -0.199 0.000 0.929 71 V CB 1.886 33.556 31.823 -0.256 0.000 1.030 71 V HN 0.872 nan 8.190 nan 0.000 0.427 72 E N 4.210 124.378 120.200 -0.052 0.000 2.608 72 E HA 0.411 4.761 4.350 -0.001 0.000 0.259 72 E C 1.272 177.861 176.600 -0.018 0.000 0.951 72 E CA 2.158 58.541 56.400 -0.028 0.000 0.945 72 E CB 0.502 30.195 29.700 -0.012 0.000 0.916 72 E HN 1.888 nan 8.360 nan 0.000 0.477 73 G N 2.626 111.414 108.800 -0.021 0.000 2.184 73 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.264 73 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.264 73 G C 0.077 174.958 174.900 -0.031 0.000 0.975 73 G CA 0.134 45.225 45.100 -0.015 0.000 0.642 73 G HN 0.623 nan 8.290 nan 0.000 0.536 74 C N 0.445 119.707 119.300 -0.062 0.000 2.634 74 C HA 0.716 5.175 4.460 -0.001 0.000 0.313 74 C C 0.335 175.283 174.990 -0.070 0.000 1.198 74 C CA -1.057 57.901 59.018 -0.101 0.000 1.605 74 C CB 1.742 29.342 27.740 -0.233 0.000 2.196 74 C HN 0.539 nan 8.230 nan 0.000 0.486 75 E N 0.526 120.687 120.200 -0.064 0.000 2.283 75 E HA 0.614 4.963 4.350 -0.001 0.000 0.267 75 E C -1.147 175.409 176.600 -0.072 0.000 1.045 75 E CA -0.484 55.891 56.400 -0.041 0.000 0.884 75 E CB 1.339 31.023 29.700 -0.028 0.000 1.106 75 E HN 0.397 nan 8.360 nan 0.000 0.408 76 V N 1.225 121.094 119.914 -0.076 0.000 2.540 76 V HA 0.644 4.763 4.120 -0.001 0.000 0.302 76 V C -0.429 175.489 176.094 -0.293 0.000 1.035 76 V CA -0.702 61.494 62.300 -0.173 0.000 0.873 76 V CB 1.482 33.201 31.823 -0.172 0.000 0.992 76 V HN 0.792 nan 8.190 nan 0.000 0.428 77 A N 2.279 124.882 122.820 -0.361 0.000 2.380 77 A HA 0.825 5.144 4.320 -0.001 0.000 0.315 77 A C -0.339 176.924 177.584 -0.536 0.000 1.101 77 A CA -0.464 51.359 52.037 -0.357 0.000 0.771 77 A CB 0.972 19.892 19.000 -0.133 0.000 1.287 77 A HN 1.019 nan 8.150 nan 0.000 0.436 78 H N -0.023 119.029 119.070 -0.030 0.000 2.784 78 H HA 0.405 4.961 4.556 -0.001 0.000 0.273 78 H C 0.085 175.386 175.328 -0.045 0.000 1.112 78 H CA 0.639 56.664 56.048 -0.038 0.000 1.162 78 H CB 0.591 30.334 29.762 -0.032 0.000 1.586 78 H HN 0.737 nan 8.280 nan 0.000 0.548 79 S N -1.814 113.892 115.700 0.010 0.000 2.611 79 S HA 0.145 4.615 4.470 -0.001 0.000 0.270 79 S C 0.496 175.018 174.600 -0.130 0.000 1.131 79 S CA -0.580 57.594 58.200 -0.043 0.000 0.826 79 S CB 0.884 64.079 63.200 -0.007 0.000 1.095 79 S HN -0.134 nan 8.310 nan 0.000 0.461 80 V N 1.747 121.507 119.914 -0.257 0.000 2.282 80 V HA -0.208 3.911 4.120 -0.001 0.000 0.249 80 V C 2.834 178.697 176.094 -0.385 0.000 1.057 80 V CA 2.652 64.639 62.300 -0.521 0.000 1.032 80 V CB -1.151 30.320 31.823 -0.587 0.000 0.645 80 V HN 1.057 nan 8.190 nan 0.000 0.447 81 E N 0.309 120.433 120.200 -0.127 0.000 2.049 81 E HA -0.321 4.028 4.350 -0.001 0.000 0.198 81 E C 2.105 178.720 176.600 0.026 0.000 1.007 81 E CA 2.158 58.571 56.400 0.021 0.000 0.809 81 E CB -0.264 29.460 29.700 0.040 0.000 0.749 81 E HN 0.738 nan 8.360 nan 0.000 0.450 82 E N -0.039 120.160 120.200 -0.001 0.000 2.110 82 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 82 E C 2.270 178.874 176.600 0.006 0.000 0.988 82 E CA 1.207 57.621 56.400 0.024 0.000 0.804 82 E CB 0.110 29.838 29.700 0.047 0.000 0.745 82 E HN 0.189 nan 8.360 nan 0.000 0.458 83 V N 0.799 120.678 119.914 -0.058 0.000 2.295 83 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 83 V C 1.932 178.032 176.094 0.010 0.000 1.049 83 V CA 1.596 63.862 62.300 -0.057 0.000 1.024 83 V CB -0.471 31.322 31.823 -0.051 0.000 0.648 83 V HN 0.194 nan 8.190 nan 0.000 0.447 84 F N 0.755 120.743 119.950 0.065 0.000 2.234 84 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 84 F C 2.410 178.221 175.800 0.018 0.000 1.087 84 F CA 1.488 59.504 58.000 0.026 0.000 1.340 84 F CB -0.839 38.141 39.000 -0.034 0.000 1.031 84 F HN 0.283 nan 8.300 nan 0.000 0.500 85 E N 0.942 121.256 120.200 0.191 0.000 2.031 85 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 85 E C 2.068 178.723 176.600 0.092 0.000 0.994 85 E CA 1.525 57.995 56.400 0.116 0.000 0.800 85 E CB -0.729 29.022 29.700 0.084 0.000 0.752 85 E HN 0.419 nan 8.360 nan 0.000 0.447 86 L N -0.274 120.996 121.223 0.078 0.000 2.127 86 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 86 L C 1.787 178.697 176.870 0.066 0.000 1.089 86 L CA 1.084 55.959 54.840 0.057 0.000 0.757 86 L CB -0.198 41.882 42.059 0.034 0.000 0.899 86 L HN 0.325 nan 8.230 nan 0.000 0.434 87 C N -1.084 118.276 119.300 0.100 0.000 2.688 87 C HA 0.072 4.531 4.460 -0.001 0.000 0.297 87 C C 2.249 177.303 174.990 0.107 0.000 1.308 87 C CA -0.882 58.199 59.018 0.106 0.000 1.726 87 C CB -0.836 26.983 27.740 0.133 0.000 1.982 87 C HN 0.395 nan 8.230 nan 0.000 0.604 88 K N 2.093 122.549 120.400 0.094 0.000 2.108 88 K HA -0.253 4.066 4.320 -0.001 0.000 0.219 88 K C 1.285 177.916 176.600 0.051 0.000 1.054 88 K CA 1.917 58.245 56.287 0.068 0.000 0.945 88 K CB -0.013 32.519 32.500 0.054 0.000 0.728 88 K HN 0.534 nan 8.250 nan 0.000 0.462 89 N N 0.523 119.252 118.700 0.048 0.000 2.236 89 N HA -0.006 4.734 4.740 -0.001 0.000 0.196 89 N C -0.528 175.011 175.510 0.048 0.000 1.114 89 N CA 0.260 53.334 53.050 0.040 0.000 0.859 89 N CB 0.462 38.968 38.487 0.031 0.000 0.982 89 N HN 0.209 nan 8.380 nan 0.000 0.493 90 E N 1.136 121.374 120.200 0.063 0.000 2.373 90 E HA -0.031 4.318 4.350 -0.001 0.000 0.267 90 E C 0.906 177.555 176.600 0.082 0.000 1.032 90 E CA 0.036 56.485 56.400 0.082 0.000 0.889 90 E CB 1.644 31.403 29.700 0.099 0.000 0.984 90 E HN 0.308 nan 8.360 nan 0.000 0.425 91 E N 2.108 122.375 120.200 0.111 0.000 2.112 91 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 91 E C -0.040 176.594 176.600 0.056 0.000 0.979 91 E CA 0.797 57.255 56.400 0.097 0.000 0.814 91 E CB 0.484 30.267 29.700 0.139 0.000 0.762 91 E HN 0.539 nan 8.360 nan 0.000 0.460 92 E N 0.240 120.476 120.200 0.061 0.000 2.354 92 E HA 0.306 4.655 4.350 -0.001 0.000 0.283 92 E C -1.166 175.346 176.600 -0.146 0.000 0.938 92 E CA -0.568 55.744 56.400 -0.147 0.000 0.777 92 E CB 1.354 30.808 29.700 -0.411 0.000 1.222 92 E HN 0.253 nan 8.360 nan 0.000 0.423 93 I N -0.297 120.140 120.570 -0.222 0.000 2.740 93 I HA 0.641 4.810 4.170 -0.001 0.000 0.303 93 I C -1.356 174.549 176.117 -0.353 0.000 1.044 93 I CA -1.073 60.141 61.300 -0.143 0.000 1.064 93 I CB 1.636 39.631 38.000 -0.009 0.000 1.249 93 I HN 0.363 nan 8.210 nan 0.000 0.433 94 F N 5.066 125.023 119.950 0.012 0.000 2.382 94 F HA 0.471 4.997 4.527 -0.001 0.000 0.361 94 F C 0.001 175.848 175.800 0.077 0.000 1.109 94 F CA -0.795 57.243 58.000 0.062 0.000 1.031 94 F CB 1.471 40.480 39.000 0.014 0.000 1.234 94 F HN 0.209 nan 8.300 nan 0.000 0.445 95 I N 4.400 125.110 120.570 0.234 0.000 2.505 95 I HA -0.087 4.082 4.170 -0.001 0.000 0.287 95 I C 0.641 176.899 176.117 0.235 0.000 1.104 95 I CA 0.317 61.658 61.300 0.067 0.000 1.387 95 I CB -0.283 37.709 38.000 -0.014 0.000 1.404 95 I HN 0.597 nan 8.210 nan 0.000 0.528 96 F N 5.063 124.972 119.950 -0.069 0.000 2.695 96 F HA 0.433 4.959 4.527 -0.000 0.000 0.303 96 F C 1.195 176.918 175.800 -0.130 0.000 1.091 96 F CA 0.379 58.378 58.000 -0.001 0.000 1.300 96 F CB 0.290 39.292 39.000 0.003 0.000 1.071 96 F HN 0.693 nan 8.300 nan 0.000 0.578 97 G N -0.244 108.248 108.800 -0.512 0.000 2.466 97 G HA2 0.402 4.362 3.960 -0.001 0.000 0.316 97 G HA3 0.402 4.362 3.960 -0.001 0.000 0.316 97 G C -0.167 174.432 174.900 -0.502 0.000 1.270 97 G CA -0.342 44.179 45.100 -0.966 0.000 0.982 97 G HN 1.185 nan 8.290 nan 0.000 0.506 98 G N -2.021 106.570 108.800 -0.349 0.000 3.421 98 G HA2 0.482 4.442 3.960 -0.001 0.000 0.686 98 G HA3 0.482 4.442 3.960 -0.001 0.000 0.686 98 G C 1.094 175.885 174.900 -0.182 0.000 1.056 98 G CA 0.757 45.741 45.100 -0.192 0.000 0.891 98 G HN 2.470 nan 8.290 nan 0.000 0.514 99 A N 2.012 124.859 122.820 0.046 0.000 1.903 99 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 99 A C 2.309 179.954 177.584 0.102 0.000 1.191 99 A CA 2.569 54.720 52.037 0.190 0.000 0.638 99 A CB -0.397 18.705 19.000 0.171 0.000 0.823 99 A HN 0.934 nan 8.150 nan 0.000 0.451 100 Q N -0.934 118.885 119.800 0.033 0.000 2.167 100 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 100 Q C 1.956 177.969 176.000 0.023 0.000 0.970 100 Q CA 1.184 57.003 55.803 0.027 0.000 0.855 100 Q CB -0.220 28.523 28.738 0.008 0.000 0.911 100 Q HN 0.638 nan 8.270 nan 0.000 0.438 101 I N -0.360 120.185 120.570 -0.043 0.000 2.252 101 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 101 I C 1.833 177.985 176.117 0.058 0.000 1.102 101 I CA 1.461 62.754 61.300 -0.012 0.000 1.385 101 I CB -1.176 36.741 38.000 -0.137 0.000 1.064 101 I HN 0.201 nan 8.210 nan 0.000 0.414 102 Y N 1.537 121.825 120.300 -0.019 0.000 2.165 102 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 102 Y C 2.521 178.480 175.900 0.098 0.000 1.155 102 Y CA 1.170 59.148 58.100 -0.203 0.000 1.164 102 Y CB -0.920 37.359 38.460 -0.302 0.000 0.978 102 Y HN 0.234 nan 8.280 nan 0.000 0.513 103 D N -0.127 120.407 120.400 0.223 0.000 2.117 103 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 103 D C 2.337 178.740 176.300 0.172 0.000 0.987 103 D CA 1.053 55.158 54.000 0.174 0.000 0.829 103 D CB -0.403 40.452 40.800 0.093 0.000 0.961 103 D HN 0.299 nan 8.370 nan 0.000 0.460 104 L N -0.573 120.730 121.223 0.134 0.000 2.079 104 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 104 L C 1.930 178.812 176.870 0.020 0.000 1.081 104 L CA 0.987 55.828 54.840 0.003 0.000 0.752 104 L CB -0.281 41.689 42.059 -0.150 0.000 0.896 104 L HN -0.011 nan 8.230 nan 0.000 0.433 105 F N -1.714 118.454 119.950 0.363 0.000 2.727 105 F HA 0.008 4.534 4.527 -0.001 0.000 0.302 105 F C 1.809 177.979 175.800 0.616 0.000 1.097 105 F CA -0.212 58.141 58.000 0.588 0.000 1.330 105 F CB 0.029 39.385 39.000 0.592 0.000 1.084 105 F HN -0.073 nan 8.300 nan 0.000 0.578 106 L N 1.908 123.501 121.223 0.617 0.000 2.043 106 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 106 L C -0.667 176.278 176.870 0.125 0.000 1.075 106 L CA 2.216 57.294 54.840 0.396 0.000 0.752 106 L CB -1.647 40.577 42.059 0.275 0.000 0.891 106 L HN -0.062 nan 8.230 nan 0.000 0.432 107 P HA -0.100 nan 4.420 nan 0.000 0.230 107 P C 0.229 177.261 177.300 -0.446 0.000 1.158 107 P CA 1.333 64.191 63.100 -0.403 0.000 0.769 107 P CB -0.048 31.199 31.700 -0.755 0.000 0.807 108 Y N -3.002 117.446 120.300 0.246 0.000 2.500 108 Y HA 0.222 4.772 4.550 -0.000 0.000 0.246 108 Y C 1.005 177.036 175.900 0.218 0.000 1.146 108 Y CA -0.682 57.569 58.100 0.251 0.000 1.230 108 Y CB -0.201 38.530 38.460 0.452 0.000 1.214 108 Y HN -0.295 nan 8.280 nan 0.000 0.526 109 V N 2.504 122.574 119.914 0.261 0.000 2.655 109 V HA 0.005 4.125 4.120 -0.001 0.000 0.300 109 V C 0.352 176.579 176.094 0.222 0.000 1.044 109 V CA 0.858 63.218 62.300 0.100 0.000 1.095 109 V CB 0.934 32.478 31.823 -0.465 0.000 0.952 109 V HN 0.357 nan 8.190 nan 0.000 0.485 110 D N 4.657 125.193 120.400 0.226 0.000 2.454 110 D HA 0.203 4.842 4.640 -0.001 0.000 0.219 110 D C 0.296 176.835 176.300 0.398 0.000 1.081 110 D CA 0.280 54.429 54.000 0.249 0.000 0.867 110 D CB 0.896 41.779 40.800 0.138 0.000 1.054 110 D HN 0.504 nan 8.370 nan 0.000 0.500 111 K N 0.759 121.349 120.400 0.317 0.000 2.543 111 K HA 0.442 4.762 4.320 -0.001 0.000 0.255 111 K C -1.756 174.912 176.600 0.114 0.000 0.934 111 K CA -0.466 55.974 56.287 0.255 0.000 0.810 111 K CB 2.070 34.681 32.500 0.185 0.000 1.315 111 K HN -0.164 nan 8.250 nan 0.000 0.433 112 L N 4.454 125.677 121.223 -0.001 0.000 2.325 112 L HA 0.457 4.797 4.340 -0.001 0.000 0.281 112 L C -1.277 175.666 176.870 0.122 0.000 1.004 112 L CA -0.945 53.919 54.840 0.041 0.000 0.823 112 L CB 1.067 42.998 42.059 -0.213 0.000 1.236 112 L HN 0.581 nan 8.230 nan 0.000 0.415 113 Y N 4.477 124.948 120.300 0.284 0.000 2.478 113 Y HA 0.513 5.062 4.550 -0.001 0.000 0.329 113 Y C 0.045 176.106 175.900 0.268 0.000 0.967 113 Y CA -0.460 57.838 58.100 0.330 0.000 1.255 113 Y CB 0.913 39.616 38.460 0.404 0.000 1.103 113 Y HN 0.364 nan 8.280 nan 0.000 0.497 114 I N 3.156 123.940 120.570 0.356 0.000 2.410 114 I HA 0.286 4.455 4.170 -0.001 0.000 0.286 114 I C -0.351 175.925 176.117 0.265 0.000 1.009 114 I CA -0.600 60.825 61.300 0.210 0.000 1.111 114 I CB 1.838 39.928 38.000 0.149 0.000 1.262 114 I HN 0.416 nan 8.210 nan 0.000 0.443 115 T N 6.323 120.993 114.554 0.192 0.000 2.743 115 T HA 0.283 4.633 4.350 -0.001 0.000 0.293 115 T C -0.068 174.674 174.700 0.070 0.000 0.945 115 T CA -0.557 61.628 62.100 0.141 0.000 1.030 115 T CB 0.468 69.411 68.868 0.125 0.000 0.912 115 T HN 0.395 nan 8.240 nan 0.000 0.483 116 K N 3.836 124.328 120.400 0.154 0.000 2.281 116 K HA 0.438 4.758 4.320 -0.001 0.000 0.272 116 K C -0.422 176.283 176.600 0.174 0.000 1.048 116 K CA -0.443 55.942 56.287 0.164 0.000 0.898 116 K CB 1.297 33.965 32.500 0.281 0.000 1.128 116 K HN 0.544 nan 8.250 nan 0.000 0.460 117 I N 3.339 123.920 120.570 0.018 0.000 2.325 117 I HA 0.089 4.259 4.170 -0.001 0.000 0.291 117 I C 0.536 176.792 176.117 0.233 0.000 1.019 117 I CA -0.521 60.783 61.300 0.006 0.000 1.302 117 I CB 0.560 38.307 38.000 -0.421 0.000 1.401 117 I HN 0.520 nan 8.210 nan 0.000 0.485 118 H N 5.879 125.014 119.070 0.108 0.000 2.970 118 H HA 0.177 4.733 4.556 -0.001 0.000 0.226 118 H C -0.597 174.812 175.328 0.134 0.000 1.909 118 H CA -0.142 55.971 56.048 0.109 0.000 1.388 118 H CB -0.260 29.584 29.762 0.136 0.000 1.773 118 H HN 0.540 nan 8.280 nan 0.000 0.559 119 H N 0.146 119.230 119.070 0.023 0.000 3.037 119 H HA 0.437 4.993 4.556 -0.001 0.000 0.336 119 H C -1.667 173.513 175.328 -0.247 0.000 1.323 119 H CA -0.552 55.387 56.048 -0.182 0.000 1.159 119 H CB 1.272 30.764 29.762 -0.450 0.000 1.882 119 H HN 0.338 nan 8.280 nan 0.000 0.535 120 A N 3.542 125.842 122.820 -0.867 0.000 2.277 120 A HA 0.549 4.868 4.320 -0.001 0.000 0.318 120 A C -1.300 176.037 177.584 -0.412 0.000 1.339 120 A CA -0.407 51.374 52.037 -0.426 0.000 0.875 120 A CB -0.548 18.278 19.000 -0.290 0.000 1.158 120 A HN 0.376 nan 8.150 nan 0.000 0.514 121 F N 0.220 120.207 119.950 0.061 0.000 2.375 121 F HA 0.509 5.035 4.527 -0.001 0.000 0.317 121 F C 0.922 176.764 175.800 0.070 0.000 1.124 121 F CA -0.546 57.532 58.000 0.130 0.000 1.050 121 F CB 0.861 39.973 39.000 0.187 0.000 1.314 121 F HN 0.584 nan 8.300 nan 0.000 0.511 122 E N 0.195 120.567 120.200 0.286 0.000 2.152 122 E HA 0.515 4.864 4.350 -0.001 0.000 0.285 122 E C -0.370 176.286 176.600 0.093 0.000 1.043 122 E CA -0.098 56.394 56.400 0.154 0.000 0.839 122 E CB 0.540 30.312 29.700 0.120 0.000 1.069 122 E HN 0.699 nan 8.360 nan 0.000 0.399 123 G N 2.840 111.658 108.800 0.030 0.000 2.672 123 G HA2 0.384 4.343 3.960 -0.001 0.000 0.292 123 G HA3 0.384 4.343 3.960 -0.001 0.000 0.292 123 G C -0.713 174.116 174.900 -0.119 0.000 1.375 123 G CA -0.541 44.486 45.100 -0.123 0.000 0.890 123 G HN 0.599 nan 8.290 nan 0.000 0.476 124 D N -1.834 118.468 120.400 -0.164 0.000 2.520 124 D HA 0.221 4.860 4.640 -0.001 0.000 0.223 124 D C 0.549 176.857 176.300 0.012 0.000 1.186 124 D CA 0.020 54.019 54.000 -0.002 0.000 0.821 124 D CB 1.066 41.877 40.800 0.018 0.000 1.072 124 D HN 0.439 nan 8.370 nan 0.000 0.518 125 T N -0.754 113.643 114.554 -0.261 0.000 2.909 125 T HA 0.635 4.985 4.350 -0.001 0.000 0.299 125 T C -1.987 172.498 174.700 -0.357 0.000 1.073 125 T CA -0.587 61.461 62.100 -0.087 0.000 0.999 125 T CB 0.852 69.704 68.868 -0.027 0.000 1.098 125 T HN -0.079 nan 8.240 nan 0.000 0.477 126 F N 2.303 122.312 119.950 0.099 0.000 2.576 126 F HA 0.591 5.117 4.527 -0.001 0.000 0.313 126 F C -0.520 175.390 175.800 0.182 0.000 1.078 126 F CA -1.359 56.722 58.000 0.135 0.000 0.921 126 F CB 1.372 40.428 39.000 0.093 0.000 1.232 126 F HN 0.539 nan 8.300 nan 0.000 0.459 127 F N 5.094 125.169 119.950 0.209 0.000 2.502 127 F HA 0.429 4.955 4.527 -0.001 0.000 0.371 127 F C -2.194 173.666 175.800 0.101 0.000 1.083 127 F CA -2.862 55.189 58.000 0.084 0.000 1.174 127 F CB 0.234 39.219 39.000 -0.025 0.000 1.096 127 F HN 0.179 nan 8.300 nan 0.000 0.545 128 P HA -0.045 nan 4.420 nan 0.000 0.266 128 P C -0.608 176.487 177.300 -0.342 0.000 1.193 128 P CA 0.071 63.000 63.100 -0.286 0.000 0.770 128 P CB 0.431 31.981 31.700 -0.251 0.000 0.836 129 E N 2.132 122.244 120.200 -0.146 0.000 2.437 129 E HA 0.070 4.419 4.350 -0.001 0.000 0.263 129 E C 0.018 176.553 176.600 -0.107 0.000 1.030 129 E CA 0.864 57.209 56.400 -0.092 0.000 0.934 129 E CB 0.209 29.878 29.700 -0.051 0.000 0.943 129 E HN 0.416 nan 8.360 nan 0.000 0.444 130 M N 1.574 121.136 119.600 -0.063 0.000 2.386 130 M HA 0.124 4.603 4.480 -0.001 0.000 0.293 130 M C -0.654 175.654 176.300 0.013 0.000 1.120 130 M CA -0.983 54.300 55.300 -0.029 0.000 0.909 130 M CB 2.180 34.739 32.600 -0.068 0.000 1.661 130 M HN 0.197 nan 8.290 nan 0.000 0.452 131 D N 3.304 123.745 120.400 0.067 0.000 2.359 131 D HA 0.138 4.778 4.640 -0.001 0.000 0.250 131 D C 0.540 176.940 176.300 0.167 0.000 1.264 131 D CA 0.083 54.131 54.000 0.080 0.000 0.911 131 D CB 0.785 41.626 40.800 0.067 0.000 1.056 131 D HN 0.452 nan 8.370 nan 0.000 0.499 132 M N 2.322 121.979 119.600 0.094 0.000 2.595 132 M HA -0.047 4.433 4.480 -0.001 0.000 0.248 132 M C 1.839 178.222 176.300 0.138 0.000 1.119 132 M CA 0.477 55.846 55.300 0.114 0.000 1.079 132 M CB -1.027 31.522 32.600 -0.084 0.000 1.472 132 M HN 0.449 nan 8.290 nan 0.000 0.501 133 T N -2.516 112.088 114.554 0.083 0.000 3.007 133 T HA -0.079 4.270 4.350 -0.001 0.000 0.270 133 T C 1.257 175.964 174.700 0.011 0.000 1.107 133 T CA 1.245 63.370 62.100 0.042 0.000 1.118 133 T CB -0.677 68.200 68.868 0.015 0.000 0.889 133 T HN 0.459 nan 8.240 nan 0.000 0.506 134 N N -0.421 118.276 118.700 -0.004 0.000 2.467 134 N HA 0.175 4.914 4.740 -0.001 0.000 0.184 134 N C -0.598 174.657 175.510 -0.426 0.000 1.106 134 N CA 0.033 52.946 53.050 -0.230 0.000 0.892 134 N CB 0.130 38.418 38.487 -0.331 0.000 0.969 134 N HN 0.496 nan 8.380 nan 0.000 0.454 135 W N 1.094 122.368 121.300 -0.043 0.000 2.689 135 W HA 0.457 5.117 4.660 -0.001 0.000 0.340 135 W C -0.026 176.522 176.519 0.050 0.000 1.060 135 W CA -0.872 56.459 57.345 -0.022 0.000 1.218 135 W CB 1.155 30.538 29.460 -0.129 0.000 1.410 135 W HN -0.370 nan 8.180 nan 0.000 0.528 136 K N 2.302 122.935 120.400 0.388 0.000 2.426 136 K HA 0.240 4.560 4.320 -0.001 0.000 0.254 136 K C -0.757 176.095 176.600 0.420 0.000 0.936 136 K CA -0.589 55.887 56.287 0.315 0.000 0.801 136 K CB 1.672 34.273 32.500 0.168 0.000 1.139 136 K HN 0.633 nan 8.250 nan 0.000 0.424 137 E N 3.313 123.737 120.200 0.373 0.000 2.324 137 E HA 0.032 4.382 4.350 -0.001 0.000 0.271 137 E C 0.552 177.194 176.600 0.070 0.000 1.028 137 E CA -0.237 56.237 56.400 0.123 0.000 0.890 137 E CB 0.785 30.515 29.700 0.051 0.000 1.004 137 E HN 0.517 nan 8.360 nan 0.000 0.431 138 V N 2.769 122.705 119.914 0.038 0.000 3.645 138 V HA 0.409 4.529 4.120 -0.001 0.000 0.275 138 V C -0.099 176.101 176.094 0.178 0.000 1.356 138 V CA -0.207 62.152 62.300 0.097 0.000 1.051 138 V CB -0.115 31.768 31.823 0.099 0.000 0.828 138 V HN 0.510 nan 8.190 nan 0.000 0.441 139 F N -0.382 119.528 119.950 -0.068 0.000 2.650 139 F HA 0.783 5.309 4.527 -0.000 0.000 0.310 139 F C -1.438 174.328 175.800 -0.058 0.000 1.112 139 F CA -0.774 57.205 58.000 -0.035 0.000 0.986 139 F CB 2.098 41.097 39.000 -0.002 0.000 1.285 139 F HN -0.097 nan 8.300 nan 0.000 0.440 140 V N 4.512 123.901 119.914 -0.875 0.000 2.971 140 V HA 0.736 4.855 4.120 -0.001 0.000 0.309 140 V C -1.823 173.736 176.094 -0.892 0.000 1.130 140 V CA -0.153 61.752 62.300 -0.659 0.000 0.964 140 V CB 2.124 33.754 31.823 -0.322 0.000 1.029 140 V HN 0.933 nan 8.190 nan 0.000 0.427 141 E N 3.755 123.670 120.200 -0.475 0.000 2.354 141 E HA 0.331 4.681 4.350 -0.001 0.000 0.283 141 E C -1.609 174.798 176.600 -0.322 0.000 0.938 141 E CA -0.760 55.463 56.400 -0.294 0.000 0.777 141 E CB 1.943 31.600 29.700 -0.071 0.000 1.222 141 E HN 0.736 nan 8.360 nan 0.000 0.423 142 K N 2.397 122.515 120.400 -0.470 0.000 2.322 142 K HA 0.337 4.657 4.320 -0.001 0.000 0.283 142 K C 0.170 176.283 176.600 -0.812 0.000 1.042 142 K CA 0.107 55.778 56.287 -1.026 0.000 0.958 142 K CB 0.716 32.645 32.500 -0.952 0.000 0.984 142 K HN 0.588 nan 8.250 nan 0.000 0.473 143 G N 2.825 110.895 108.800 -1.217 0.000 2.606 143 G HA2 0.157 4.116 3.960 -0.001 0.000 0.252 143 G HA3 0.157 4.116 3.960 -0.001 0.000 0.252 143 G C -0.813 173.552 174.900 -0.891 0.000 1.206 143 G CA -0.703 43.625 45.100 -1.287 0.000 0.861 143 G HN 0.603 nan 8.290 nan 0.000 0.561 144 L N 0.723 121.664 121.223 -0.469 0.000 2.369 144 L HA 0.422 4.761 4.340 -0.001 0.000 0.279 144 L C 0.332 177.136 176.870 -0.110 0.000 1.108 144 L CA 0.166 54.886 54.840 -0.199 0.000 0.852 144 L CB 0.550 42.599 42.059 -0.017 0.000 1.169 144 L HN 0.310 nan 8.230 nan 0.000 0.452 145 T N 5.361 119.837 114.554 -0.130 0.000 2.758 145 T HA 0.639 4.988 4.350 -0.001 0.000 0.285 145 T C -0.755 173.931 174.700 -0.023 0.000 0.981 145 T CA -0.345 61.739 62.100 -0.028 0.000 0.965 145 T CB 0.889 69.712 68.868 -0.075 0.000 0.927 145 T HN 0.845 nan 8.240 nan 0.000 0.448 146 D N 1.620 122.023 120.400 0.004 0.000 3.103 146 D HA 0.221 4.860 4.640 -0.001 0.000 0.337 146 D C 0.738 177.030 176.300 -0.013 0.000 1.356 146 D CA -0.659 53.336 54.000 -0.010 0.000 0.951 146 D CB 0.161 40.960 40.800 -0.001 0.000 1.438 146 D HN 0.195 nan 8.370 nan 0.000 0.562 147 E N 0.071 120.263 120.200 -0.013 0.000 2.070 147 E HA -0.145 4.204 4.350 -0.001 0.000 0.197 147 E C 1.465 178.060 176.600 -0.010 0.000 1.004 147 E CA 1.906 58.296 56.400 -0.017 0.000 0.805 147 E CB -0.159 29.535 29.700 -0.010 0.000 0.744 147 E HN 0.414 nan 8.360 nan 0.000 0.451 148 K N -0.065 120.340 120.400 0.010 0.000 2.365 148 K HA 0.112 4.431 4.320 -0.001 0.000 0.197 148 K C -0.023 176.602 176.600 0.041 0.000 1.042 148 K CA 0.337 56.638 56.287 0.024 0.000 0.987 148 K CB 0.327 32.847 32.500 0.034 0.000 0.779 148 K HN 0.046 nan 8.250 nan 0.000 0.484 149 N N 1.161 119.889 118.700 0.047 0.000 2.841 149 N HA 0.128 4.867 4.740 -0.001 0.000 0.257 149 N C -2.567 172.971 175.510 0.047 0.000 1.396 149 N CA -1.092 52.010 53.050 0.086 0.000 0.823 149 N CB 1.667 40.262 38.487 0.181 0.000 1.162 149 N HN -0.122 nan 8.380 nan 0.000 0.503 150 P HA -0.065 nan 4.420 nan 0.000 0.216 150 P C -0.063 177.059 177.300 -0.295 0.000 1.153 150 P CA 1.217 64.157 63.100 -0.267 0.000 0.844 150 P CB 0.121 31.511 31.700 -0.516 0.000 0.787 151 Y N -0.942 119.381 120.300 0.038 0.000 2.299 151 Y HA 0.262 4.811 4.550 -0.001 0.000 0.335 151 Y C 1.286 177.264 175.900 0.129 0.000 1.287 151 Y CA -0.144 57.983 58.100 0.044 0.000 1.424 151 Y CB -0.379 38.102 38.460 0.035 0.000 1.326 151 Y HN -0.354 nan 8.280 nan 0.000 0.567 152 T N 2.782 117.487 114.554 0.253 0.000 2.771 152 T HA 0.451 4.801 4.350 -0.001 0.000 0.291 152 T C -1.246 173.480 174.700 0.043 0.000 0.954 152 T CA -0.421 61.717 62.100 0.063 0.000 1.045 152 T CB -0.355 68.516 68.868 0.005 0.000 0.917 152 T HN 0.535 nan 8.240 nan 0.000 0.484 153 Y N 0.797 120.873 120.300 -0.375 0.000 2.609 153 Y HA 0.730 5.280 4.550 -0.001 0.000 0.336 153 Y C -2.059 173.485 175.900 -0.594 0.000 1.129 153 Y CA -1.767 56.095 58.100 -0.397 0.000 1.040 153 Y CB 1.198 39.441 38.460 -0.361 0.000 1.310 153 Y HN 0.448 nan 8.280 nan 0.000 0.460 154 Y N 0.876 120.878 120.300 -0.496 0.000 2.442 154 Y HA 0.499 5.049 4.550 -0.001 0.000 0.344 154 Y C -1.256 174.266 175.900 -0.630 0.000 0.976 154 Y CA -1.486 56.231 58.100 -0.638 0.000 1.040 154 Y CB 1.813 39.986 38.460 -0.479 0.000 1.228 154 Y HN 0.610 nan 8.280 nan 0.000 0.451 155 Y N 2.956 123.076 120.300 -0.300 0.000 2.316 155 Y HA 0.382 4.932 4.550 -0.001 0.000 0.331 155 Y C 0.161 175.878 175.900 -0.305 0.000 1.083 155 Y CA -0.275 57.659 58.100 -0.277 0.000 1.206 155 Y CB 0.637 38.818 38.460 -0.465 0.000 1.195 155 Y HN 0.459 nan 8.280 nan 0.000 0.497 156 H N 2.315 121.477 119.070 0.153 0.000 2.529 156 H HA 0.526 5.081 4.556 -0.001 0.000 0.348 156 H C -1.119 174.166 175.328 -0.071 0.000 1.079 156 H CA -0.695 55.323 56.048 -0.051 0.000 1.198 156 H CB 2.135 31.839 29.762 -0.096 0.000 1.521 156 H HN 0.398 nan 8.280 nan 0.000 0.514 157 V N 4.484 124.341 119.914 -0.094 0.000 2.604 157 V HA 0.327 4.447 4.120 -0.001 0.000 0.305 157 V C -1.027 174.853 176.094 -0.357 0.000 1.043 157 V CA -0.724 61.466 62.300 -0.184 0.000 0.888 157 V CB 1.411 33.177 31.823 -0.096 0.000 0.995 157 V HN 0.599 nan 8.190 nan 0.000 0.429 158 Y N 1.848 122.148 120.300 -0.000 0.000 2.477 158 Y HA 0.646 5.195 4.550 -0.001 0.000 0.347 158 Y C 0.196 176.227 175.900 0.218 0.000 0.981 158 Y CA -0.776 57.398 58.100 0.122 0.000 1.033 158 Y CB 2.032 40.570 38.460 0.130 0.000 1.245 158 Y HN 0.595 nan 8.280 nan 0.000 0.455 159 E N 1.355 121.812 120.200 0.428 0.000 2.316 159 E HA 0.415 4.764 4.350 -0.001 0.000 0.258 159 E C -1.003 175.761 176.600 0.273 0.000 0.952 159 E CA -1.473 55.151 56.400 0.373 0.000 0.818 159 E CB 1.245 31.048 29.700 0.172 0.000 1.260 159 E HN 0.277 nan 8.360 nan 0.000 0.416 160 K N 1.917 122.283 120.400 -0.056 0.000 2.447 160 K HA 0.008 4.327 4.320 -0.001 0.000 0.281 160 K C -0.194 176.300 176.600 -0.176 0.000 1.031 160 K CA 0.053 56.104 56.287 -0.393 0.000 1.019 160 K CB 0.555 32.790 32.500 -0.441 0.000 0.918 160 K HN 0.377 nan 8.250 nan 0.000 0.476 161 Q N 3.373 123.063 119.800 -0.184 0.000 2.271 161 Q HA -0.077 4.263 4.340 -0.001 0.000 0.273 161 Q C -0.593 175.344 176.000 -0.105 0.000 1.051 161 Q CA 0.517 56.270 55.803 -0.084 0.000 0.901 161 Q CB 0.370 29.070 28.738 -0.064 0.000 1.174 161 Q HN 0.414 nan 8.270 nan 0.000 0.385 162 Q N 3.860 123.622 119.800 -0.063 0.000 2.278 162 Q HA 0.484 4.823 4.340 -0.001 0.000 0.257 162 Q C -0.849 175.126 176.000 -0.042 0.000 0.928 162 Q CA -0.621 55.146 55.803 -0.060 0.000 0.932 162 Q CB 1.113 29.823 28.738 -0.047 0.000 1.221 162 Q HN 0.562 nan 8.270 nan 0.000 0.434 163 L N 2.078 123.273 121.223 -0.046 0.000 2.439 163 L HA 0.398 4.738 4.340 -0.001 0.000 0.261 163 L C -0.196 176.660 176.870 -0.025 0.000 1.153 163 L CA -1.166 53.654 54.840 -0.034 0.000 0.808 163 L CB 1.110 43.147 42.059 -0.038 0.000 1.126 163 L HN 0.495 nan 8.230 nan 0.000 0.460 164 V N 1.320 121.223 119.914 -0.018 0.000 2.407 164 V HA 0.278 4.398 4.120 -0.001 0.000 0.278 164 V C -1.791 174.295 176.094 -0.014 0.000 1.037 164 V CA -1.466 60.826 62.300 -0.014 0.000 0.900 164 V CB 0.674 32.492 31.823 -0.009 0.000 0.983 164 V HN 0.670 nan 8.190 nan 0.000 0.459 165 P HA 0.508 nan 4.420 nan 0.000 0.269 165 P C 0.425 177.718 177.300 -0.011 0.000 1.209 165 P CA 0.523 63.615 63.100 -0.014 0.000 0.776 165 P CB 0.227 31.920 31.700 -0.013 0.000 0.876 166 R N 0.000 120.493 120.500 -0.011 0.000 2.786 166 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 166 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 166 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535