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_G 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 5.082 125.655 120.570 0.004 0.000 2.337 2 I HA 0.306 4.464 4.170 -0.019 0.000 0.291 2 I C -0.331 175.784 176.117 -0.003 0.000 1.046 2 I CA -0.727 60.575 61.300 0.003 0.000 1.324 2 I CB 1.361 39.346 38.000 -0.025 0.000 1.409 2 I HN 0.389 nan 8.210 nan 0.000 0.494 3 V N 6.189 126.150 119.914 0.079 0.000 2.348 3 V HA 0.241 4.349 4.120 -0.019 0.000 0.270 3 V C 0.199 176.365 176.094 0.121 0.000 1.037 3 V CA -0.131 62.252 62.300 0.140 0.000 0.872 3 V CB 0.997 33.016 31.823 0.327 0.000 1.002 3 V HN 0.716 nan 8.190 nan 0.000 0.464 4 S N 5.222 120.943 115.700 0.036 0.000 2.473 4 S HA 0.677 5.135 4.470 -0.019 0.000 0.307 4 S C -0.618 174.270 174.600 0.479 0.000 1.094 4 S CA -0.432 57.854 58.200 0.142 0.000 1.070 4 S CB 0.978 64.079 63.200 -0.164 0.000 1.019 4 S HN 0.424 nan 8.310 nan 0.000 0.480 5 F N 2.813 122.958 119.950 0.325 0.000 2.410 5 F HA 0.486 5.001 4.527 -0.021 0.000 0.348 5 F C 0.264 176.343 175.800 0.465 0.000 1.106 5 F CA -1.440 56.802 58.000 0.403 0.000 1.163 5 F CB 0.974 40.162 39.000 0.313 0.000 1.129 5 F HN 0.395 nan 8.300 nan 0.000 0.516 6 M N 5.823 125.803 119.600 0.634 0.000 2.125 6 M HA 0.633 5.102 4.480 -0.019 0.000 0.321 6 M C -1.895 174.571 176.300 0.277 0.000 0.983 6 M CA -0.473 55.122 55.300 0.492 0.000 0.934 6 M CB 1.225 34.132 32.600 0.512 0.000 1.542 6 M HN 0.298 nan 8.290 nan 0.000 0.424 7 V N 4.150 124.145 119.914 0.136 0.000 3.012 7 V HA 0.990 5.098 4.120 -0.019 0.000 0.307 7 V C -1.720 174.365 176.094 -0.015 0.000 1.166 7 V CA -0.230 62.029 62.300 -0.068 0.000 0.974 7 V CB 2.218 33.705 31.823 -0.561 0.000 1.040 7 V HN 1.066 nan 8.190 nan 0.000 0.428 8 A N 7.651 130.485 122.820 0.023 0.000 2.343 8 A HA 0.991 5.300 4.320 -0.019 0.000 0.316 8 A C -0.639 177.011 177.584 0.111 0.000 1.104 8 A CA -0.436 51.650 52.037 0.082 0.000 0.768 8 A CB 1.398 20.525 19.000 0.211 0.000 1.213 8 A HN 1.593 nan 8.150 nan 0.000 0.456 9 M N 1.439 121.010 119.600 -0.048 0.000 2.569 9 M HA 0.654 5.123 4.480 -0.019 0.000 0.279 9 M C -1.435 174.799 176.300 -0.111 0.000 1.253 9 M CA -0.800 54.510 55.300 0.016 0.000 0.867 9 M CB 1.915 34.533 32.600 0.030 0.000 1.727 9 M HN 0.626 nan 8.290 nan 0.000 0.467 10 D N 0.849 121.257 120.400 0.013 0.000 2.507 10 D HA 0.244 4.873 4.640 -0.019 0.000 0.280 10 D C 0.392 176.747 176.300 0.092 0.000 1.219 10 D CA -0.008 54.029 54.000 0.062 0.000 1.085 10 D CB 0.275 41.261 40.800 0.311 0.000 1.134 10 D HN 0.819 nan 8.370 nan 0.000 0.583 11 E N -1.182 119.068 120.200 0.082 0.000 2.265 11 E HA -0.114 4.224 4.350 -0.019 0.000 0.196 11 E C 0.527 177.167 176.600 0.066 0.000 0.996 11 E CA 0.951 57.370 56.400 0.032 0.000 0.832 11 E CB -0.355 29.331 29.700 -0.023 0.000 0.756 11 E HN 0.445 nan 8.360 nan 0.000 0.491 12 N N -0.055 118.724 118.700 0.132 0.000 2.234 12 N HA 0.199 4.927 4.740 -0.019 0.000 0.227 12 N C -0.639 175.067 175.510 0.327 0.000 1.151 12 N CA -0.175 52.993 53.050 0.197 0.000 0.865 12 N CB 0.644 39.268 38.487 0.228 0.000 1.066 12 N HN -0.029 nan 8.380 nan 0.000 0.515 13 R N -1.097 119.561 120.500 0.262 0.000 3.936 13 R HA -0.122 4.206 4.340 -0.019 0.000 0.366 13 R C -0.693 175.777 176.300 0.284 0.000 1.158 13 R CA 0.134 56.422 56.100 0.314 0.000 0.969 13 R CB -2.456 28.073 30.300 0.382 0.000 1.504 13 R HN 0.033 nan 8.270 nan 0.000 0.538 14 V N 2.628 122.624 119.914 0.136 0.000 2.599 14 V HA -0.005 4.103 4.120 -0.019 0.000 0.300 14 V C 1.838 177.965 176.094 0.055 0.000 1.034 14 V CA 1.321 63.522 62.300 -0.166 0.000 1.115 14 V CB 0.725 32.504 31.823 -0.074 0.000 0.934 14 V HN 0.381 nan 8.190 nan 0.000 0.485 15 I N 1.494 122.027 120.570 -0.060 0.000 4.240 15 I HA 0.706 4.865 4.170 -0.019 0.000 0.331 15 I C 0.609 176.616 176.117 -0.183 0.000 1.381 15 I CA 0.051 61.368 61.300 0.029 0.000 1.136 15 I CB 0.764 38.830 38.000 0.109 0.000 1.137 15 I HN 0.625 nan 8.210 nan 0.000 0.411 16 G N 1.421 110.060 108.800 -0.269 0.000 2.632 16 G HA2 0.533 4.481 3.960 -0.019 0.000 0.292 16 G HA3 0.533 4.481 3.960 -0.019 0.000 0.292 16 G C -2.204 172.533 174.900 -0.271 0.000 1.465 16 G CA -0.690 44.225 45.100 -0.307 0.000 0.824 16 G HN 0.057 nan 8.290 nan 0.000 0.509 17 K N 1.298 121.550 120.400 -0.247 0.000 2.578 17 K HA 0.502 4.810 4.320 -0.019 0.000 0.250 17 K C -0.469 176.054 176.600 -0.128 0.000 0.955 17 K CA -0.360 55.830 56.287 -0.161 0.000 0.825 17 K CB 0.750 33.167 32.500 -0.138 0.000 1.151 17 K HN 0.758 nan 8.250 nan 0.000 0.432 18 D N 3.775 124.125 120.400 -0.085 0.000 3.025 18 D HA -0.252 4.376 4.640 -0.019 0.000 0.201 18 D C 0.654 176.905 176.300 -0.083 0.000 1.267 18 D CA 1.623 55.583 54.000 -0.066 0.000 0.736 18 D CB -1.708 39.067 40.800 -0.042 0.000 0.883 18 D HN 1.055 nan 8.370 nan 0.000 0.388 19 N N -0.869 117.774 118.700 -0.095 0.000 2.723 19 N HA -0.295 4.433 4.740 -0.019 0.000 0.203 19 N C 0.366 175.788 175.510 -0.147 0.000 1.197 19 N CA 1.237 54.227 53.050 -0.101 0.000 1.848 19 N CB -1.471 36.971 38.487 -0.076 0.000 0.911 19 N HN 0.643 nan 8.380 nan 0.000 0.520 20 N N -0.100 118.494 118.700 -0.177 0.000 2.502 20 N HA 0.690 5.419 4.740 -0.019 0.000 0.280 20 N C -0.311 174.972 175.510 -0.378 0.000 1.223 20 N CA -0.350 52.559 53.050 -0.236 0.000 0.966 20 N CB 0.884 39.253 38.487 -0.195 0.000 1.203 20 N HN 0.627 nan 8.380 nan 0.000 0.565 21 L N 1.984 122.904 121.223 -0.505 0.000 2.319 21 L HA 0.238 4.566 4.340 -0.019 0.000 0.280 21 L C -1.228 175.117 176.870 -0.875 0.000 1.099 21 L CA -1.309 52.971 54.840 -0.933 0.000 0.828 21 L CB 0.659 42.072 42.059 -1.075 0.000 1.150 21 L HN 0.343 nan 8.230 nan 0.000 0.442 22 P HA -0.082 nan 4.420 nan 0.000 0.230 22 P C -0.850 176.189 177.300 -0.435 0.000 1.158 22 P CA 0.741 63.507 63.100 -0.557 0.000 0.769 22 P CB 0.069 31.485 31.700 -0.472 0.000 0.807 23 W N -1.028 119.979 121.300 -0.489 0.000 2.820 23 W HA 0.688 5.334 4.660 -0.023 0.000 0.350 23 W C -0.479 175.968 176.519 -0.119 0.000 1.116 23 W CA -1.518 55.657 57.345 -0.283 0.000 1.146 23 W CB 0.834 29.994 29.460 -0.500 0.000 1.433 23 W HN -0.467 nan 8.180 nan 0.000 0.561 24 R N 2.234 122.895 120.500 0.269 0.000 2.412 24 R HA 0.515 4.844 4.340 -0.019 0.000 0.304 24 R C -1.649 174.759 176.300 0.181 0.000 1.066 24 R CA -0.486 55.703 56.100 0.148 0.000 0.923 24 R CB 0.388 30.731 30.300 0.073 0.000 1.156 24 R HN 0.804 nan 8.270 nan 0.000 0.513 25 L N 7.134 128.466 121.223 0.180 0.000 2.457 25 L HA 0.388 4.716 4.340 -0.019 0.000 0.252 25 L C -1.863 175.050 176.870 0.071 0.000 1.132 25 L CA -1.987 52.891 54.840 0.062 0.000 0.938 25 L CB 1.870 43.832 42.059 -0.162 0.000 1.246 25 L HN 0.442 nan 8.230 nan 0.000 0.476 26 P HA -0.218 nan 4.420 nan 0.000 0.216 26 P C 1.764 179.129 177.300 0.109 0.000 1.154 26 P CA 1.198 64.344 63.100 0.078 0.000 0.865 26 P CB 0.406 32.143 31.700 0.061 0.000 0.789 27 S N -1.016 114.766 115.700 0.136 0.000 2.382 27 S HA -0.199 4.259 4.470 -0.019 0.000 0.228 27 S C 2.036 176.813 174.600 0.295 0.000 1.027 27 S CA 1.096 59.420 58.200 0.206 0.000 0.991 27 S CB -0.826 62.526 63.200 0.254 0.000 0.823 27 S HN 0.046 nan 8.310 nan 0.000 0.469 28 E N 1.124 121.478 120.200 0.256 0.000 2.038 28 E HA -0.126 4.212 4.350 -0.019 0.000 0.195 28 E C 2.108 178.898 176.600 0.315 0.000 1.000 28 E CA 1.316 57.915 56.400 0.330 0.000 0.803 28 E CB -0.456 29.272 29.700 0.047 0.000 0.750 28 E HN 0.570 nan 8.360 nan 0.000 0.448 29 L N 0.455 121.801 121.223 0.205 0.000 2.131 29 L HA -0.209 4.119 4.340 -0.019 0.000 0.210 29 L C 2.745 179.692 176.870 0.128 0.000 1.092 29 L CA 1.112 56.052 54.840 0.167 0.000 0.759 29 L CB -0.405 41.724 42.059 0.117 0.000 0.903 29 L HN 0.153 nan 8.230 nan 0.000 0.435 30 Q N -0.551 119.326 119.800 0.129 0.000 2.167 30 Q HA -0.233 4.096 4.340 -0.019 0.000 0.202 30 Q C 2.002 178.041 176.000 0.065 0.000 0.970 30 Q CA 1.579 57.431 55.803 0.081 0.000 0.855 30 Q CB -0.366 28.426 28.738 0.089 0.000 0.911 30 Q HN 0.521 nan 8.270 nan 0.000 0.438 31 Y N -0.705 119.590 120.300 -0.008 0.000 2.145 31 Y HA -0.195 4.345 4.550 -0.016 0.000 0.286 31 Y C 1.835 177.664 175.900 -0.120 0.000 1.145 31 Y CA 1.555 59.574 58.100 -0.135 0.000 1.148 31 Y CB -0.300 37.954 38.460 -0.343 0.000 0.981 31 Y HN -0.048 nan 8.280 nan 0.000 0.507 32 V N 1.299 121.217 119.914 0.008 0.000 2.287 32 V HA -0.359 3.750 4.120 -0.019 0.000 0.248 32 V C 2.488 178.438 176.094 -0.239 0.000 1.053 32 V CA 2.456 64.703 62.300 -0.090 0.000 1.027 32 V CB -0.780 31.137 31.823 0.157 0.000 0.646 32 V HN 0.415 nan 8.190 nan 0.000 0.447 33 K N 0.363 120.676 120.400 -0.146 0.000 2.026 33 K HA -0.264 4.044 4.320 -0.019 0.000 0.208 33 K C 2.318 178.789 176.600 -0.215 0.000 1.048 33 K CA 2.066 58.254 56.287 -0.165 0.000 0.929 33 K CB -0.214 32.233 32.500 -0.089 0.000 0.713 33 K HN 0.413 nan 8.250 nan 0.000 0.439 34 K N -0.183 120.083 120.400 -0.225 0.000 2.057 34 K HA -0.114 4.195 4.320 -0.019 0.000 0.207 34 K C 1.762 178.177 176.600 -0.308 0.000 1.049 34 K CA 1.966 58.117 56.287 -0.228 0.000 0.931 34 K CB -0.075 32.304 32.500 -0.202 0.000 0.714 34 K HN 0.147 nan 8.250 nan 0.000 0.440 35 T N 0.093 114.344 114.554 -0.504 0.000 2.857 35 T HA -0.097 4.241 4.350 -0.019 0.000 0.266 35 T C 1.643 176.009 174.700 -0.557 0.000 1.048 35 T CA 1.758 63.516 62.100 -0.570 0.000 1.139 35 T CB -0.261 68.085 68.868 -0.870 0.000 0.874 35 T HN 0.533 nan 8.240 nan 0.000 0.455 36 T N -0.267 113.893 114.554 -0.657 0.000 3.144 36 T HA 0.330 4.669 4.350 -0.019 0.000 0.249 36 T C 0.626 175.209 174.700 -0.195 0.000 1.089 36 T CA -0.257 61.432 62.100 -0.685 0.000 0.989 36 T CB -0.545 67.859 68.868 -0.774 0.000 0.992 36 T HN 0.258 nan 8.240 nan 0.000 0.540 37 M N 2.193 121.705 119.600 -0.147 0.000 2.303 37 M HA 0.357 4.826 4.480 -0.019 0.000 0.350 37 M C 1.212 177.419 176.300 -0.156 0.000 1.518 37 M CA 1.440 56.667 55.300 -0.122 0.000 1.070 37 M CB -0.349 32.181 32.600 -0.116 0.000 1.910 37 M HN 0.604 nan 8.290 nan 0.000 0.458 38 G N 3.287 111.972 108.800 -0.192 0.000 2.143 38 G HA2 -0.257 3.691 3.960 -0.019 0.000 0.248 38 G HA3 -0.257 3.691 3.960 -0.019 0.000 0.248 38 G C -0.620 173.999 174.900 -0.468 0.000 0.991 38 G CA 0.447 45.365 45.100 -0.304 0.000 0.689 38 G HN 0.891 nan 8.290 nan 0.000 0.522 39 H N -0.609 118.476 119.070 0.025 0.000 2.768 39 H HA 0.536 5.082 4.556 -0.018 0.000 0.371 39 H C -2.636 172.740 175.328 0.079 0.000 1.151 39 H CA -2.061 54.049 56.048 0.103 0.000 1.165 39 H CB 2.117 32.055 29.762 0.293 0.000 1.722 39 H HN 0.061 nan 8.280 nan 0.000 0.543 40 P HA 0.052 nan 4.420 nan 0.000 0.271 40 P C -0.650 176.714 177.300 0.107 0.000 1.216 40 P CA 0.009 63.169 63.100 0.099 0.000 0.776 40 P CB 0.709 32.455 31.700 0.075 0.000 0.881 41 L N 4.225 125.447 121.223 -0.003 0.000 2.272 41 L HA 0.407 4.735 4.340 -0.019 0.000 0.289 41 L C -0.094 176.756 176.870 -0.033 0.000 1.032 41 L CA -0.718 54.085 54.840 -0.062 0.000 0.810 41 L CB 0.773 42.665 42.059 -0.278 0.000 1.205 41 L HN 0.167 nan 8.230 nan 0.000 0.422 42 I N 5.682 126.250 120.570 -0.004 0.000 2.339 42 I HA 0.444 4.603 4.170 -0.019 0.000 0.290 42 I C 0.068 176.180 176.117 -0.009 0.000 0.994 42 I CA -0.261 61.002 61.300 -0.061 0.000 1.191 42 I CB 1.291 39.158 38.000 -0.222 0.000 1.343 42 I HN 0.666 nan 8.210 nan 0.000 0.458 43 M N 3.797 123.403 119.600 0.009 0.000 2.531 43 M HA 0.783 5.252 4.480 -0.019 0.000 0.286 43 M C -0.096 176.203 176.300 -0.003 0.000 1.232 43 M CA -0.719 54.605 55.300 0.040 0.000 0.877 43 M CB 2.164 34.875 32.600 0.185 0.000 1.726 43 M HN 0.416 nan 8.290 nan 0.000 0.463 44 G N 0.953 109.734 108.800 -0.031 0.000 2.606 44 G HA2 0.246 4.195 3.960 -0.019 0.000 0.252 44 G HA3 0.246 4.195 3.960 -0.019 0.000 0.252 44 G C 0.316 175.197 174.900 -0.033 0.000 1.206 44 G CA -0.488 44.581 45.100 -0.052 0.000 0.861 44 G HN 1.015 nan 8.290 nan 0.000 0.561 45 R N 0.259 120.692 120.500 -0.112 0.000 2.070 45 R HA -0.102 4.227 4.340 -0.019 0.000 0.233 45 R C 2.440 178.742 176.300 0.003 0.000 1.137 45 R CA 1.786 57.805 56.100 -0.134 0.000 0.945 45 R CB -0.326 29.738 30.300 -0.394 0.000 0.845 45 R HN 0.617 nan 8.270 nan 0.000 0.430 46 K N 0.165 120.547 120.400 -0.030 0.000 2.044 46 K HA -0.208 4.101 4.320 -0.019 0.000 0.210 46 K C 2.014 178.617 176.600 0.005 0.000 1.049 46 K CA 1.976 58.257 56.287 -0.010 0.000 0.927 46 K CB -0.359 32.124 32.500 -0.029 0.000 0.713 46 K HN 0.193 nan 8.250 nan 0.000 0.443 47 N N 0.328 119.032 118.700 0.006 0.000 2.104 47 N HA -0.214 4.515 4.740 -0.019 0.000 0.190 47 N C 1.691 177.240 175.510 0.064 0.000 1.024 47 N CA 1.202 54.258 53.050 0.010 0.000 0.853 47 N CB -0.211 38.276 38.487 0.001 0.000 1.008 47 N HN 0.265 nan 8.380 nan 0.000 0.424 48 Y N 1.039 121.347 120.300 0.013 0.000 2.242 48 Y HA -0.053 4.484 4.550 -0.021 0.000 0.291 48 Y C 1.875 177.797 175.900 0.036 0.000 1.137 48 Y CA 1.581 59.705 58.100 0.041 0.000 1.181 48 Y CB -0.126 38.362 38.460 0.047 0.000 0.989 48 Y HN 0.183 nan 8.280 nan 0.000 0.527 49 E N -0.197 120.021 120.200 0.030 0.000 2.208 49 E HA -0.103 4.236 4.350 -0.019 0.000 0.193 49 E C 2.256 178.786 176.600 -0.117 0.000 0.988 49 E CA 0.649 57.024 56.400 -0.042 0.000 0.828 49 E CB -0.179 29.570 29.700 0.083 0.000 0.763 49 E HN 0.580 nan 8.360 nan 0.000 0.478 50 A N 0.816 123.578 122.820 -0.096 0.000 2.015 50 A HA -0.119 4.189 4.320 -0.019 0.000 0.219 50 A C 2.035 179.540 177.584 -0.133 0.000 1.163 50 A CA 0.864 52.839 52.037 -0.104 0.000 0.646 50 A CB -0.328 18.614 19.000 -0.096 0.000 0.806 50 A HN 0.150 nan 8.150 nan 0.000 0.448 51 I N -1.875 118.591 120.570 -0.173 0.000 2.716 51 I HA 0.077 4.235 4.170 -0.019 0.000 0.259 51 I C 2.093 178.074 176.117 -0.227 0.000 1.172 51 I CA 0.881 62.078 61.300 -0.171 0.000 1.478 51 I CB -0.134 37.787 38.000 -0.131 0.000 1.104 51 I HN 0.481 nan 8.210 nan 0.000 0.439 52 G N 1.793 110.390 108.800 -0.339 0.000 2.454 52 G HA2 -0.282 3.666 3.960 -0.019 0.000 0.225 52 G HA3 -0.282 3.666 3.960 -0.019 0.000 0.225 52 G C 0.585 175.313 174.900 -0.286 0.000 1.138 52 G CA 0.299 45.242 45.100 -0.262 0.000 0.667 52 G HN 0.497 nan 8.290 nan 0.000 0.512 53 R N 0.139 120.466 120.500 -0.288 0.000 2.808 53 R HA 0.660 4.988 4.340 -0.019 0.000 0.272 53 R C -3.386 172.891 176.300 -0.038 0.000 0.995 53 R CA -2.000 54.029 56.100 -0.119 0.000 0.917 53 R CB 1.543 31.811 30.300 -0.053 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 -0.565 176.767 177.300 0.053 0.000 1.205 54 P CA -0.067 63.150 63.100 0.194 0.000 0.765 54 P CB 0.446 32.228 31.700 0.137 0.000 0.828 55 L N 6.292 127.526 121.223 0.017 0.000 2.385 55 L HA 0.220 4.548 4.340 -0.019 0.000 0.281 55 L C -1.862 174.978 176.870 -0.049 0.000 1.106 55 L CA -1.911 52.901 54.840 -0.046 0.000 0.856 55 L CB -0.072 41.918 42.059 -0.115 0.000 1.186 55 L HN 0.191 nan 8.230 nan 0.000 0.453 56 P HA 0.058 nan 4.420 nan 0.000 0.268 56 P C 0.869 178.135 177.300 -0.056 0.000 1.208 56 P CA 0.360 63.437 63.100 -0.039 0.000 0.777 56 P CB 0.755 32.436 31.700 -0.033 0.000 0.875 57 G N 0.567 109.336 108.800 -0.052 0.000 2.179 57 G HA2 -0.248 3.701 3.960 -0.019 0.000 0.260 57 G HA3 -0.248 3.701 3.960 -0.019 0.000 0.260 57 G C 0.064 174.920 174.900 -0.073 0.000 0.977 57 G CA -0.090 44.973 45.100 -0.062 0.000 0.641 57 G HN 0.608 nan 8.290 nan 0.000 0.533 58 R N -0.881 119.578 120.500 -0.069 0.000 2.771 58 R HA 0.635 4.964 4.340 -0.019 0.000 0.274 58 R C 0.062 176.333 176.300 -0.048 0.000 0.987 58 R CA -0.986 55.073 56.100 -0.068 0.000 0.908 58 R CB 0.978 31.220 30.300 -0.097 0.000 1.213 58 R HN 0.192 nan 8.270 nan 0.000 0.468 59 R N 1.658 122.138 120.500 -0.033 0.000 2.399 59 R HA 0.080 4.409 4.340 -0.019 0.000 0.324 59 R C -0.447 175.832 176.300 -0.034 0.000 1.030 59 R CA 0.262 56.347 56.100 -0.025 0.000 0.984 59 R CB -0.006 30.289 30.300 -0.008 0.000 0.961 59 R HN 0.442 nan 8.270 nan 0.000 0.433 60 N N 4.606 123.283 118.700 -0.039 0.000 2.420 60 N HA 0.184 4.912 4.740 -0.019 0.000 0.249 60 N C -0.491 174.982 175.510 -0.062 0.000 1.033 60 N CA -0.117 52.907 53.050 -0.044 0.000 0.944 60 N CB 1.236 39.716 38.487 -0.012 0.000 1.113 60 N HN 0.300 nan 8.380 nan 0.000 0.502 61 I N 4.081 124.616 120.570 -0.058 0.000 2.355 61 I HA 0.362 4.520 4.170 -0.019 0.000 0.288 61 I C 0.001 176.069 176.117 -0.082 0.000 0.999 61 I CA -0.583 60.675 61.300 -0.069 0.000 1.163 61 I CB 1.277 39.246 38.000 -0.052 0.000 1.316 61 I HN 0.274 nan 8.210 nan 0.000 0.454 62 I N 6.774 127.274 120.570 -0.116 0.000 2.353 62 I HA 0.303 4.461 4.170 -0.019 0.000 0.293 62 I C -0.296 175.735 176.117 -0.143 0.000 0.992 62 I CA -0.799 60.428 61.300 -0.123 0.000 1.268 62 I CB 1.707 39.615 38.000 -0.154 0.000 1.387 62 I HN 0.183 nan 8.210 nan 0.000 0.478 63 V N 5.257 125.098 119.914 -0.123 0.000 2.350 63 V HA 0.483 4.591 4.120 -0.019 0.000 0.276 63 V C 0.046 176.044 176.094 -0.161 0.000 1.028 63 V CA -0.127 62.100 62.300 -0.123 0.000 0.860 63 V CB 1.368 33.177 31.823 -0.024 0.000 0.990 63 V HN 0.835 nan 8.190 nan 0.000 0.453 64 T N 4.089 118.530 114.554 -0.189 0.000 2.932 64 T HA 0.318 4.656 4.350 -0.019 0.000 0.318 64 T C 0.619 175.311 174.700 -0.013 0.000 1.265 64 T CA -0.590 61.414 62.100 -0.161 0.000 1.036 64 T CB 1.786 70.455 68.868 -0.332 0.000 1.209 64 T HN 0.693 nan 8.240 nan 0.000 0.484 65 R N 2.584 123.086 120.500 0.003 0.000 2.189 65 R HA 0.028 4.357 4.340 -0.019 0.000 0.223 65 R C 0.536 176.888 176.300 0.086 0.000 1.092 65 R CA 0.679 56.812 56.100 0.054 0.000 0.989 65 R CB -0.133 30.172 30.300 0.009 0.000 0.876 65 R HN 0.515 nan 8.270 nan 0.000 0.457 66 N N 1.824 120.568 118.700 0.073 0.000 2.406 66 N HA -0.067 4.661 4.740 -0.019 0.000 0.265 66 N C 0.168 175.763 175.510 0.143 0.000 1.203 66 N CA 0.301 53.398 53.050 0.080 0.000 0.945 66 N CB 0.891 39.416 38.487 0.063 0.000 1.165 66 N HN 0.123 nan 8.380 nan 0.000 0.485 67 E N 2.346 122.541 120.200 -0.008 0.000 2.338 67 E HA -0.074 4.264 4.350 -0.019 0.000 0.197 67 E C 1.264 177.852 176.600 -0.020 0.000 1.007 67 E CA 0.775 57.068 56.400 -0.179 0.000 0.849 67 E CB -0.058 29.502 29.700 -0.233 0.000 0.774 67 E HN 0.788 nan 8.360 nan 0.000 0.506 68 G N -0.401 108.425 108.800 0.044 0.000 2.838 68 G HA2 -0.148 3.801 3.960 -0.019 0.000 0.210 68 G HA3 -0.148 3.801 3.960 -0.019 0.000 0.210 68 G C 0.376 175.300 174.900 0.041 0.000 1.153 68 G CA -0.410 44.733 45.100 0.072 0.000 0.778 68 G HN 0.182 nan 8.290 nan 0.000 0.539 69 Y N 2.090 122.326 120.300 -0.106 0.000 2.632 69 Y HA 0.321 4.858 4.550 -0.020 0.000 0.329 69 Y C 0.006 175.676 175.900 -0.383 0.000 1.174 69 Y CA 0.002 58.019 58.100 -0.138 0.000 1.469 69 Y CB 0.033 38.437 38.460 -0.094 0.000 1.242 69 Y HN 0.253 nan 8.280 nan 0.000 0.540 70 H N 2.512 121.285 119.070 -0.495 0.000 2.961 70 H HA 0.661 5.205 4.556 -0.020 0.000 0.371 70 H C -1.460 173.537 175.328 -0.551 0.000 1.190 70 H CA -0.934 54.882 56.048 -0.386 0.000 1.138 70 H CB 2.108 31.765 29.762 -0.175 0.000 1.816 70 H HN 0.484 nan 8.280 nan 0.000 0.551 71 V N 0.415 120.191 119.914 -0.229 0.000 2.752 71 V HA 0.616 4.724 4.120 -0.019 0.000 0.302 71 V C -0.711 175.326 176.094 -0.094 0.000 1.133 71 V CA -0.225 61.957 62.300 -0.197 0.000 0.919 71 V CB 1.068 32.734 31.823 -0.260 0.000 1.026 71 V HN 1.060 nan 8.190 nan 0.000 0.429 72 E N 3.396 123.565 120.200 -0.051 0.000 2.452 72 E HA 0.427 4.766 4.350 -0.019 0.000 0.261 72 E C 1.427 178.017 176.600 -0.016 0.000 0.987 72 E CA 0.402 56.785 56.400 -0.029 0.000 0.926 72 E CB 0.354 30.042 29.700 -0.019 0.000 0.934 72 E HN 2.745 nan 8.360 nan 0.000 0.452 73 G N 0.146 108.935 108.800 -0.018 0.000 2.179 73 G HA2 -0.254 3.694 3.960 -0.019 0.000 0.260 73 G HA3 -0.254 3.694 3.960 -0.019 0.000 0.260 73 G C 0.454 175.339 174.900 -0.025 0.000 0.977 73 G CA 0.447 45.541 45.100 -0.011 0.000 0.641 73 G HN 1.259 nan 8.290 nan 0.000 0.533 74 C N 0.531 119.797 119.300 -0.056 0.000 2.634 74 C HA 0.729 5.177 4.460 -0.019 0.000 0.313 74 C C 0.311 175.262 174.990 -0.065 0.000 1.198 74 C CA -1.050 57.913 59.018 -0.092 0.000 1.605 74 C CB 1.743 29.351 27.740 -0.220 0.000 2.196 74 C HN 0.538 nan 8.230 nan 0.000 0.486 75 E N 0.479 120.643 120.200 -0.060 0.000 2.250 75 E HA 0.627 4.965 4.350 -0.019 0.000 0.269 75 E C -1.179 175.378 176.600 -0.072 0.000 1.018 75 E CA -0.504 55.873 56.400 -0.039 0.000 0.873 75 E CB 1.369 31.053 29.700 -0.026 0.000 1.134 75 E HN 0.396 nan 8.360 nan 0.000 0.403 76 V N 1.193 121.060 119.914 -0.079 0.000 2.540 76 V HA 0.651 4.759 4.120 -0.019 0.000 0.302 76 V C -0.434 175.477 176.094 -0.306 0.000 1.035 76 V CA -0.704 61.488 62.300 -0.179 0.000 0.873 76 V CB 1.460 33.176 31.823 -0.179 0.000 0.992 76 V HN 0.796 nan 8.190 nan 0.000 0.428 77 A N 2.295 124.893 122.820 -0.371 0.000 2.384 77 A HA 0.835 5.143 4.320 -0.019 0.000 0.312 77 A C -0.338 176.926 177.584 -0.533 0.000 1.113 77 A CA -0.458 51.360 52.037 -0.364 0.000 0.779 77 A CB 1.021 19.941 19.000 -0.134 0.000 1.307 77 A HN 1.019 nan 8.150 nan 0.000 0.436 78 H N -0.114 118.937 119.070 -0.032 0.000 2.923 78 H HA 0.402 4.947 4.556 -0.018 0.000 0.268 78 H C 0.109 175.409 175.328 -0.047 0.000 1.148 78 H CA 0.645 56.669 56.048 -0.040 0.000 1.146 78 H CB 0.640 30.382 29.762 -0.033 0.000 1.607 78 H HN 0.746 nan 8.280 nan 0.000 0.566 79 S N -1.728 113.979 115.700 0.011 0.000 2.595 79 S HA 0.156 4.614 4.470 -0.019 0.000 0.270 79 S C 0.480 174.999 174.600 -0.135 0.000 1.145 79 S CA -0.580 57.592 58.200 -0.046 0.000 0.825 79 S CB 0.914 64.106 63.200 -0.013 0.000 1.107 79 S HN -0.134 nan 8.310 nan 0.000 0.461 80 V N 1.737 121.492 119.914 -0.266 0.000 2.287 80 V HA -0.182 3.926 4.120 -0.019 0.000 0.248 80 V C 2.836 178.683 176.094 -0.412 0.000 1.053 80 V CA 2.602 64.577 62.300 -0.542 0.000 1.027 80 V CB -1.131 30.310 31.823 -0.636 0.000 0.646 80 V HN 1.047 nan 8.190 nan 0.000 0.447 81 E N 0.332 120.443 120.200 -0.148 0.000 2.070 81 E HA -0.318 4.021 4.350 -0.019 0.000 0.197 81 E C 2.093 178.703 176.600 0.016 0.000 1.004 81 E CA 2.123 58.527 56.400 0.006 0.000 0.805 81 E CB -0.244 29.476 29.700 0.034 0.000 0.744 81 E HN 0.735 nan 8.360 nan 0.000 0.451 82 E N -0.005 120.190 120.200 -0.009 0.000 2.106 82 E HA -0.145 4.193 4.350 -0.019 0.000 0.192 82 E C 2.283 178.885 176.600 0.004 0.000 0.984 82 E CA 1.220 57.633 56.400 0.021 0.000 0.806 82 E CB 0.106 29.832 29.700 0.043 0.000 0.750 82 E HN 0.181 nan 8.360 nan 0.000 0.458 83 V N 0.857 120.735 119.914 -0.060 0.000 2.295 83 V HA -0.250 3.859 4.120 -0.019 0.000 0.246 83 V C 1.958 178.064 176.094 0.020 0.000 1.049 83 V CA 1.646 63.913 62.300 -0.054 0.000 1.024 83 V CB -0.487 31.309 31.823 -0.046 0.000 0.648 83 V HN 0.197 nan 8.190 nan 0.000 0.447 84 F N 0.694 120.680 119.950 0.060 0.000 2.234 84 F HA -0.088 4.427 4.527 -0.020 0.000 0.299 84 F C 2.402 178.213 175.800 0.018 0.000 1.087 84 F CA 1.459 59.474 58.000 0.024 0.000 1.340 84 F CB -0.847 38.133 39.000 -0.034 0.000 1.031 84 F HN 0.281 nan 8.300 nan 0.000 0.500 85 E N 0.979 121.293 120.200 0.191 0.000 2.031 85 E HA -0.184 4.155 4.350 -0.019 0.000 0.193 85 E C 2.084 178.739 176.600 0.092 0.000 0.994 85 E CA 1.534 58.004 56.400 0.116 0.000 0.800 85 E CB -0.744 29.007 29.700 0.084 0.000 0.752 85 E HN 0.412 nan 8.360 nan 0.000 0.447 86 L N -0.234 121.035 121.223 0.077 0.000 2.079 86 L HA -0.189 4.140 4.340 -0.019 0.000 0.210 86 L C 1.831 178.742 176.870 0.067 0.000 1.081 86 L CA 1.195 56.070 54.840 0.057 0.000 0.752 86 L CB -0.261 41.818 42.059 0.035 0.000 0.896 86 L HN 0.324 nan 8.230 nan 0.000 0.433 87 C N -0.928 118.432 119.300 0.100 0.000 2.589 87 C HA 0.069 4.518 4.460 -0.019 0.000 0.307 87 C C 2.245 177.299 174.990 0.107 0.000 1.328 87 C CA -0.864 58.218 59.018 0.106 0.000 1.742 87 C CB -0.962 26.857 27.740 0.133 0.000 2.037 87 C HN 0.389 nan 8.230 nan 0.000 0.592 88 K N 2.067 122.522 120.400 0.092 0.000 2.117 88 K HA -0.239 4.069 4.320 -0.019 0.000 0.215 88 K C 1.309 177.939 176.600 0.050 0.000 1.053 88 K CA 1.817 58.145 56.287 0.068 0.000 0.935 88 K CB 0.009 32.541 32.500 0.054 0.000 0.719 88 K HN 0.532 nan 8.250 nan 0.000 0.460 89 N N 0.498 119.227 118.700 0.048 0.000 2.236 89 N HA -0.002 4.726 4.740 -0.019 0.000 0.196 89 N C -0.541 174.998 175.510 0.048 0.000 1.114 89 N CA 0.236 53.310 53.050 0.040 0.000 0.859 89 N CB 0.493 38.999 38.487 0.031 0.000 0.982 89 N HN 0.200 nan 8.380 nan 0.000 0.493 90 E N 1.099 121.337 120.200 0.063 0.000 2.373 90 E HA -0.028 4.310 4.350 -0.019 0.000 0.267 90 E C 0.901 177.550 176.600 0.083 0.000 1.032 90 E CA 0.043 56.493 56.400 0.083 0.000 0.889 90 E CB 1.653 31.413 29.700 0.100 0.000 0.984 90 E HN 0.305 nan 8.360 nan 0.000 0.425 91 E N 1.945 122.213 120.200 0.113 0.000 2.112 91 E HA -0.102 4.236 4.350 -0.019 0.000 0.190 91 E C -0.047 176.586 176.600 0.055 0.000 0.979 91 E CA 0.724 57.182 56.400 0.097 0.000 0.814 91 E CB 0.503 30.287 29.700 0.141 0.000 0.762 91 E HN 0.534 nan 8.360 nan 0.000 0.460 92 E N 0.271 120.507 120.200 0.060 0.000 2.354 92 E HA 0.321 4.660 4.350 -0.019 0.000 0.283 92 E C -1.177 175.343 176.600 -0.134 0.000 0.938 92 E CA -0.590 55.724 56.400 -0.144 0.000 0.777 92 E CB 1.405 30.859 29.700 -0.410 0.000 1.222 92 E HN 0.254 nan 8.360 nan 0.000 0.423 93 I N -0.357 120.085 120.570 -0.214 0.000 2.785 93 I HA 0.640 4.798 4.170 -0.019 0.000 0.302 93 I C -1.374 174.536 176.117 -0.346 0.000 1.069 93 I CA -1.080 60.142 61.300 -0.130 0.000 1.045 93 I CB 1.678 39.678 38.000 0.000 0.000 1.236 93 I HN 0.366 nan 8.210 nan 0.000 0.429 94 F N 5.030 124.987 119.950 0.013 0.000 2.403 94 F HA 0.473 4.992 4.527 -0.013 0.000 0.355 94 F C -0.029 175.814 175.800 0.073 0.000 1.119 94 F CA -0.802 57.235 58.000 0.062 0.000 1.007 94 F CB 1.518 40.526 39.000 0.014 0.000 1.194 94 F HN 0.208 nan 8.300 nan 0.000 0.443 95 I N 4.425 125.129 120.570 0.223 0.000 2.494 95 I HA -0.081 4.078 4.170 -0.019 0.000 0.289 95 I C 0.638 176.881 176.117 0.210 0.000 1.106 95 I CA 0.270 61.599 61.300 0.049 0.000 1.369 95 I CB -0.315 37.665 38.000 -0.034 0.000 1.410 95 I HN 0.595 nan 8.210 nan 0.000 0.523 96 F N 5.127 125.029 119.950 -0.080 0.000 2.727 96 F HA 0.426 4.943 4.527 -0.017 0.000 0.302 96 F C 1.220 176.935 175.800 -0.142 0.000 1.097 96 F CA 0.342 58.334 58.000 -0.013 0.000 1.330 96 F CB 0.194 39.193 39.000 -0.003 0.000 1.084 96 F HN 0.695 nan 8.300 nan 0.000 0.578 97 G N -0.280 108.196 108.800 -0.539 0.000 2.466 97 G HA2 0.399 4.347 3.960 -0.019 0.000 0.316 97 G HA3 0.399 4.347 3.960 -0.019 0.000 0.316 97 G C -0.150 174.450 174.900 -0.500 0.000 1.270 97 G CA -0.347 44.169 45.100 -0.973 0.000 0.982 97 G HN 1.179 nan 8.290 nan 0.000 0.506 98 G N -1.980 106.625 108.800 -0.325 0.000 3.439 98 G HA2 0.473 4.422 3.960 -0.019 0.000 0.686 98 G HA3 0.473 4.422 3.960 -0.019 0.000 0.686 98 G C 1.127 175.934 174.900 -0.155 0.000 1.075 98 G CA 0.749 45.744 45.100 -0.175 0.000 0.926 98 G HN 2.481 nan 8.290 nan 0.000 0.485 99 A N 2.056 124.918 122.820 0.070 0.000 1.903 99 A HA -0.189 4.120 4.320 -0.019 0.000 0.219 99 A C 2.321 179.977 177.584 0.121 0.000 1.191 99 A CA 2.581 54.744 52.037 0.211 0.000 0.638 99 A CB -0.407 18.701 19.000 0.179 0.000 0.823 99 A HN 0.944 nan 8.150 nan 0.000 0.451 100 Q N -0.917 118.910 119.800 0.045 0.000 2.119 100 Q HA -0.099 4.229 4.340 -0.019 0.000 0.201 100 Q C 1.969 177.987 176.000 0.030 0.000 0.972 100 Q CA 1.222 57.046 55.803 0.035 0.000 0.847 100 Q CB -0.240 28.506 28.738 0.013 0.000 0.903 100 Q HN 0.640 nan 8.270 nan 0.000 0.433 101 I N -0.295 120.255 120.570 -0.035 0.000 2.315 101 I HA -0.236 3.922 4.170 -0.019 0.000 0.248 101 I C 1.827 177.981 176.117 0.060 0.000 1.117 101 I CA 1.499 62.795 61.300 -0.007 0.000 1.404 101 I CB -1.159 36.759 38.000 -0.136 0.000 1.071 101 I HN 0.205 nan 8.210 nan 0.000 0.419 102 Y N 1.469 121.762 120.300 -0.010 0.000 2.181 102 Y HA -0.215 4.323 4.550 -0.021 0.000 0.288 102 Y C 2.513 178.476 175.900 0.104 0.000 1.146 102 Y CA 1.108 59.096 58.100 -0.186 0.000 1.164 102 Y CB -0.882 37.403 38.460 -0.291 0.000 0.982 102 Y HN 0.218 nan 8.280 nan 0.000 0.515 103 D N -0.019 120.520 120.400 0.231 0.000 2.123 103 D HA -0.175 4.453 4.640 -0.019 0.000 0.196 103 D C 2.299 178.706 176.300 0.179 0.000 0.992 103 D CA 1.174 55.281 54.000 0.178 0.000 0.833 103 D CB -0.431 40.427 40.800 0.097 0.000 0.954 103 D HN 0.298 nan 8.370 nan 0.000 0.455 104 L N -0.683 120.625 121.223 0.140 0.000 2.131 104 L HA -0.148 4.181 4.340 -0.019 0.000 0.210 104 L C 1.855 178.738 176.870 0.021 0.000 1.092 104 L CA 0.876 55.721 54.840 0.008 0.000 0.759 104 L CB -0.236 41.734 42.059 -0.147 0.000 0.903 104 L HN -0.014 nan 8.230 nan 0.000 0.435 105 F N -1.852 118.316 119.950 0.363 0.000 2.727 105 F HA 0.025 4.542 4.527 -0.016 0.000 0.302 105 F C 1.777 177.947 175.800 0.617 0.000 1.097 105 F CA -0.229 58.121 58.000 0.582 0.000 1.330 105 F CB 0.079 39.423 39.000 0.573 0.000 1.084 105 F HN -0.093 nan 8.300 nan 0.000 0.578 106 L N 1.871 123.465 121.223 0.617 0.000 2.089 106 L HA -0.138 4.190 4.340 -0.019 0.000 0.213 106 L C -0.701 176.252 176.870 0.138 0.000 1.079 106 L CA 2.241 57.321 54.840 0.400 0.000 0.758 106 L CB -1.590 40.633 42.059 0.274 0.000 0.891 106 L HN -0.060 nan 8.230 nan 0.000 0.433 107 P HA -0.082 nan 4.420 nan 0.000 0.233 107 P C 0.235 177.287 177.300 -0.414 0.000 1.167 107 P CA 1.267 64.140 63.100 -0.378 0.000 0.770 107 P CB -0.023 31.240 31.700 -0.729 0.000 0.837 108 Y N -2.908 117.542 120.300 0.249 0.000 2.500 108 Y HA 0.221 4.759 4.550 -0.019 0.000 0.246 108 Y C 1.007 177.040 175.900 0.221 0.000 1.146 108 Y CA -0.652 57.600 58.100 0.254 0.000 1.230 108 Y CB -0.180 38.556 38.460 0.458 0.000 1.214 108 Y HN -0.291 nan 8.280 nan 0.000 0.526 109 V N 2.382 122.458 119.914 0.270 0.000 2.655 109 V HA 0.010 4.118 4.120 -0.019 0.000 0.300 109 V C 0.329 176.558 176.094 0.225 0.000 1.044 109 V CA 0.850 63.217 62.300 0.112 0.000 1.095 109 V CB 0.984 32.539 31.823 -0.447 0.000 0.952 109 V HN 0.359 nan 8.190 nan 0.000 0.485 110 D N 4.494 125.032 120.400 0.229 0.000 2.473 110 D HA 0.207 4.836 4.640 -0.019 0.000 0.230 110 D C 0.275 176.808 176.300 0.389 0.000 1.097 110 D CA 0.248 54.397 54.000 0.248 0.000 0.861 110 D CB 0.926 41.807 40.800 0.137 0.000 1.114 110 D HN 0.494 nan 8.370 nan 0.000 0.500 111 K N 0.733 121.319 120.400 0.310 0.000 2.523 111 K HA 0.478 4.787 4.320 -0.019 0.000 0.257 111 K C -1.709 174.959 176.600 0.112 0.000 0.932 111 K CA -0.488 55.951 56.287 0.253 0.000 0.812 111 K CB 2.197 34.807 32.500 0.182 0.000 1.326 111 K HN -0.166 nan 8.250 nan 0.000 0.433 112 L N 4.362 125.587 121.223 0.003 0.000 2.325 112 L HA 0.450 4.779 4.340 -0.019 0.000 0.281 112 L C -1.303 175.652 176.870 0.142 0.000 1.004 112 L CA -0.937 53.932 54.840 0.049 0.000 0.823 112 L CB 1.060 42.991 42.059 -0.213 0.000 1.236 112 L HN 0.579 nan 8.230 nan 0.000 0.415 113 Y N 4.515 124.993 120.300 0.297 0.000 2.491 113 Y HA 0.516 5.056 4.550 -0.017 0.000 0.334 113 Y C 0.061 176.131 175.900 0.284 0.000 0.969 113 Y CA -0.483 57.823 58.100 0.344 0.000 1.241 113 Y CB 0.891 39.601 38.460 0.417 0.000 1.105 113 Y HN 0.357 nan 8.280 nan 0.000 0.503 114 I N 3.262 124.061 120.570 0.381 0.000 2.410 114 I HA 0.278 4.436 4.170 -0.019 0.000 0.286 114 I C -0.410 175.884 176.117 0.295 0.000 1.009 114 I CA -0.604 60.832 61.300 0.228 0.000 1.111 114 I CB 1.839 39.933 38.000 0.157 0.000 1.262 114 I HN 0.422 nan 8.210 nan 0.000 0.443 115 T N 6.244 120.930 114.554 0.219 0.000 2.743 115 T HA 0.283 4.622 4.350 -0.019 0.000 0.293 115 T C -0.051 174.705 174.700 0.094 0.000 0.945 115 T CA -0.556 61.650 62.100 0.177 0.000 1.030 115 T CB 0.499 69.457 68.868 0.151 0.000 0.912 115 T HN 0.394 nan 8.240 nan 0.000 0.483 116 K N 3.816 124.325 120.400 0.181 0.000 2.316 116 K HA 0.438 4.746 4.320 -0.019 0.000 0.267 116 K C -0.419 176.296 176.600 0.191 0.000 1.025 116 K CA -0.442 55.949 56.287 0.173 0.000 0.896 116 K CB 1.283 33.943 32.500 0.267 0.000 1.124 116 K HN 0.545 nan 8.250 nan 0.000 0.451 117 I N 3.246 123.834 120.570 0.030 0.000 2.325 117 I HA 0.091 4.250 4.170 -0.019 0.000 0.291 117 I C 0.578 176.835 176.117 0.233 0.000 1.019 117 I CA -0.529 60.782 61.300 0.020 0.000 1.302 117 I CB 0.608 38.368 38.000 -0.399 0.000 1.401 117 I HN 0.524 nan 8.210 nan 0.000 0.485 118 H N 5.790 124.919 119.070 0.099 0.000 2.966 118 H HA 0.168 4.713 4.556 -0.018 0.000 0.217 118 H C -0.598 174.792 175.328 0.103 0.000 1.906 118 H CA -0.136 55.970 56.048 0.098 0.000 1.351 118 H CB -0.274 29.567 29.762 0.132 0.000 1.722 118 H HN 0.536 nan 8.280 nan 0.000 0.562 119 H N 0.069 119.130 119.070 -0.016 0.000 3.037 119 H HA 0.447 4.991 4.556 -0.019 0.000 0.336 119 H C -1.647 173.514 175.328 -0.277 0.000 1.323 119 H CA -0.566 55.338 56.048 -0.241 0.000 1.159 119 H CB 1.311 30.713 29.762 -0.599 0.000 1.882 119 H HN 0.320 nan 8.280 nan 0.000 0.535 120 A N 3.551 125.852 122.820 -0.865 0.000 2.277 120 A HA 0.544 4.852 4.320 -0.019 0.000 0.318 120 A C -1.322 176.011 177.584 -0.419 0.000 1.339 120 A CA -0.402 51.380 52.037 -0.425 0.000 0.875 120 A CB -0.557 18.266 19.000 -0.295 0.000 1.158 120 A HN 0.379 nan 8.150 nan 0.000 0.514 121 F N 0.711 120.692 119.950 0.052 0.000 2.410 121 F HA 0.575 5.091 4.527 -0.018 0.000 0.324 121 F C 1.216 177.057 175.800 0.068 0.000 1.093 121 F CA 0.149 58.225 58.000 0.127 0.000 1.028 121 F CB 0.896 40.014 39.000 0.196 0.000 1.309 121 F HN 0.606 nan 8.300 nan 0.000 0.499 122 E N 0.385 120.752 120.200 0.277 0.000 2.152 122 E HA 0.572 4.911 4.350 -0.019 0.000 0.285 122 E C -0.123 176.534 176.600 0.093 0.000 1.043 122 E CA -0.124 56.367 56.400 0.152 0.000 0.839 122 E CB 0.455 30.224 29.700 0.114 0.000 1.069 122 E HN 0.910 nan 8.360 nan 0.000 0.399 123 G N 0.448 109.267 108.800 0.032 0.000 2.642 123 G HA2 0.549 4.498 3.960 -0.019 0.000 0.293 123 G HA3 0.549 4.498 3.960 -0.019 0.000 0.293 123 G C -0.335 174.496 174.900 -0.115 0.000 1.341 123 G CA -0.041 44.988 45.100 -0.118 0.000 0.916 123 G HN 0.543 nan 8.290 nan 0.000 0.474 124 D N -1.905 118.399 120.400 -0.161 0.000 2.520 124 D HA 0.212 4.841 4.640 -0.019 0.000 0.223 124 D C 0.554 176.861 176.300 0.012 0.000 1.186 124 D CA 0.015 54.014 54.000 -0.002 0.000 0.821 124 D CB 1.046 41.858 40.800 0.019 0.000 1.072 124 D HN 0.426 nan 8.370 nan 0.000 0.518 125 T N -0.733 113.666 114.554 -0.258 0.000 2.909 125 T HA 0.633 4.972 4.350 -0.019 0.000 0.299 125 T C -1.964 172.527 174.700 -0.348 0.000 1.073 125 T CA -0.590 61.459 62.100 -0.086 0.000 0.999 125 T CB 0.834 69.688 68.868 -0.023 0.000 1.098 125 T HN -0.079 nan 8.240 nan 0.000 0.477 126 F N 2.334 122.344 119.950 0.099 0.000 2.588 126 F HA 0.597 5.113 4.527 -0.018 0.000 0.314 126 F C -0.524 175.381 175.800 0.176 0.000 1.069 126 F CA -1.367 56.712 58.000 0.132 0.000 0.931 126 F CB 1.362 40.416 39.000 0.090 0.000 1.260 126 F HN 0.531 nan 8.300 nan 0.000 0.465 127 F N 5.041 125.115 119.950 0.206 0.000 2.471 127 F HA 0.449 4.965 4.527 -0.017 0.000 0.365 127 F C -2.215 173.639 175.800 0.090 0.000 1.095 127 F CA -3.002 55.040 58.000 0.070 0.000 1.174 127 F CB 0.256 39.232 39.000 -0.039 0.000 1.105 127 F HN 0.178 nan 8.300 nan 0.000 0.535 128 P HA -0.054 nan 4.420 nan 0.000 0.266 128 P C -0.585 176.500 177.300 -0.358 0.000 1.193 128 P CA 0.111 63.034 63.100 -0.295 0.000 0.770 128 P CB 0.420 31.966 31.700 -0.257 0.000 0.836 129 E N 2.248 122.354 120.200 -0.158 0.000 2.467 129 E HA 0.048 4.387 4.350 -0.019 0.000 0.264 129 E C 0.032 176.560 176.600 -0.119 0.000 1.020 129 E CA 0.921 57.258 56.400 -0.104 0.000 0.945 129 E CB 0.184 29.848 29.700 -0.059 0.000 0.942 129 E HN 0.420 nan 8.360 nan 0.000 0.449 130 M N 1.608 121.163 119.600 -0.075 0.000 2.378 130 M HA 0.116 4.584 4.480 -0.019 0.000 0.289 130 M C -0.669 175.635 176.300 0.007 0.000 1.136 130 M CA -0.967 54.310 55.300 -0.038 0.000 0.917 130 M CB 2.195 34.744 32.600 -0.085 0.000 1.669 130 M HN 0.195 nan 8.290 nan 0.000 0.461 131 D N 3.429 123.867 120.400 0.064 0.000 2.348 131 D HA 0.126 4.755 4.640 -0.019 0.000 0.259 131 D C 0.552 176.954 176.300 0.170 0.000 1.296 131 D CA 0.098 54.146 54.000 0.080 0.000 0.931 131 D CB 0.772 41.612 40.800 0.067 0.000 1.067 131 D HN 0.454 nan 8.370 nan 0.000 0.503 132 M N 2.304 121.964 119.600 0.101 0.000 2.618 132 M HA -0.049 4.420 4.480 -0.019 0.000 0.240 132 M C 1.825 178.219 176.300 0.157 0.000 1.123 132 M CA 0.487 55.865 55.300 0.130 0.000 1.060 132 M CB -1.034 31.525 32.600 -0.068 0.000 1.535 132 M HN 0.437 nan 8.290 nan 0.000 0.507 133 T N -2.682 111.929 114.554 0.095 0.000 3.051 133 T HA -0.067 4.271 4.350 -0.019 0.000 0.269 133 T C 1.252 175.963 174.700 0.019 0.000 1.127 133 T CA 1.170 63.301 62.100 0.052 0.000 1.107 133 T CB -0.671 68.210 68.868 0.021 0.000 0.898 133 T HN 0.459 nan 8.240 nan 0.000 0.517 134 N N -0.444 118.257 118.700 0.001 0.000 2.467 134 N HA 0.175 4.904 4.740 -0.019 0.000 0.184 134 N C -0.592 174.665 175.510 -0.421 0.000 1.106 134 N CA 0.017 52.928 53.050 -0.231 0.000 0.892 134 N CB 0.142 38.424 38.487 -0.342 0.000 0.969 134 N HN 0.493 nan 8.380 nan 0.000 0.454 135 W N 1.124 122.409 121.300 -0.025 0.000 2.689 135 W HA 0.454 5.102 4.660 -0.019 0.000 0.340 135 W C -0.025 176.544 176.519 0.085 0.000 1.060 135 W CA -0.873 56.476 57.345 0.006 0.000 1.218 135 W CB 1.164 30.568 29.460 -0.093 0.000 1.410 135 W HN -0.369 nan 8.180 nan 0.000 0.528 136 K N 2.329 122.972 120.400 0.405 0.000 2.426 136 K HA 0.238 4.546 4.320 -0.019 0.000 0.254 136 K C -0.769 176.059 176.600 0.379 0.000 0.936 136 K CA -0.586 55.889 56.287 0.313 0.000 0.801 136 K CB 1.671 34.270 32.500 0.166 0.000 1.139 136 K HN 0.632 nan 8.250 nan 0.000 0.424 137 E N 3.432 123.818 120.200 0.309 0.000 2.299 137 E HA 0.032 4.370 4.350 -0.019 0.000 0.272 137 E C 0.591 177.218 176.600 0.046 0.000 1.043 137 E CA -0.263 56.172 56.400 0.058 0.000 0.895 137 E CB 0.792 30.494 29.700 0.003 0.000 1.011 137 E HN 0.521 nan 8.360 nan 0.000 0.432 138 V N 2.856 122.786 119.914 0.026 0.000 3.661 138 V HA 0.395 4.504 4.120 -0.019 0.000 0.271 138 V C -0.054 176.141 176.094 0.168 0.000 1.315 138 V CA -0.146 62.206 62.300 0.087 0.000 1.072 138 V CB -0.185 31.693 31.823 0.092 0.000 0.830 138 V HN 0.509 nan 8.190 nan 0.000 0.443 139 F N -0.460 119.444 119.950 -0.077 0.000 2.650 139 F HA 0.776 5.293 4.527 -0.017 0.000 0.310 139 F C -1.396 174.356 175.800 -0.081 0.000 1.112 139 F CA -0.786 57.186 58.000 -0.046 0.000 0.986 139 F CB 2.080 41.076 39.000 -0.007 0.000 1.285 139 F HN -0.107 nan 8.300 nan 0.000 0.440 140 V N 4.511 123.889 119.914 -0.893 0.000 2.971 140 V HA 0.731 4.839 4.120 -0.019 0.000 0.309 140 V C -1.831 173.726 176.094 -0.895 0.000 1.130 140 V CA -0.169 61.714 62.300 -0.694 0.000 0.964 140 V CB 2.144 33.730 31.823 -0.395 0.000 1.029 140 V HN 0.918 nan 8.190 nan 0.000 0.427 141 E N 3.745 123.672 120.200 -0.455 0.000 2.388 141 E HA 0.312 4.650 4.350 -0.019 0.000 0.289 141 E C -1.522 174.914 176.600 -0.273 0.000 0.944 141 E CA -0.732 55.510 56.400 -0.263 0.000 0.792 141 E CB 1.855 31.540 29.700 -0.024 0.000 1.239 141 E HN 0.739 nan 8.360 nan 0.000 0.412 142 K N 2.508 122.669 120.400 -0.399 0.000 2.379 142 K HA 0.282 4.590 4.320 -0.019 0.000 0.284 142 K C 0.219 176.347 176.600 -0.786 0.000 1.044 142 K CA 0.223 55.936 56.287 -0.956 0.000 0.974 142 K CB 0.607 32.589 32.500 -0.863 0.000 0.962 142 K HN 0.589 nan 8.250 nan 0.000 0.474 143 G N 2.917 110.981 108.800 -1.226 0.000 2.606 143 G HA2 0.138 4.087 3.960 -0.019 0.000 0.252 143 G HA3 0.138 4.087 3.960 -0.019 0.000 0.252 143 G C -0.778 173.610 174.900 -0.854 0.000 1.206 143 G CA -0.704 43.641 45.100 -1.258 0.000 0.861 143 G HN 0.608 nan 8.290 nan 0.000 0.561 144 L N 0.734 121.732 121.223 -0.376 0.000 2.369 144 L HA 0.404 4.733 4.340 -0.019 0.000 0.279 144 L C 0.381 177.206 176.870 -0.075 0.000 1.108 144 L CA 0.208 54.957 54.840 -0.153 0.000 0.852 144 L CB 0.517 42.586 42.059 0.017 0.000 1.169 144 L HN 0.315 nan 8.230 nan 0.000 0.452 145 T N 5.411 119.893 114.554 -0.120 0.000 2.758 145 T HA 0.640 4.979 4.350 -0.019 0.000 0.285 145 T C -0.748 173.937 174.700 -0.025 0.000 0.981 145 T CA -0.336 61.746 62.100 -0.030 0.000 0.965 145 T CB 0.881 69.697 68.868 -0.086 0.000 0.927 145 T HN 0.846 nan 8.240 nan 0.000 0.448 146 D N 1.656 122.054 120.400 -0.003 0.000 3.145 146 D HA 0.213 4.842 4.640 -0.019 0.000 0.345 146 D C 0.729 177.016 176.300 -0.023 0.000 1.391 146 D CA -0.650 53.341 54.000 -0.015 0.000 0.930 146 D CB 0.154 40.951 40.800 -0.005 0.000 1.451 146 D HN 0.197 nan 8.370 nan 0.000 0.555 147 E N 0.092 120.280 120.200 -0.020 0.000 2.070 147 E HA -0.140 4.199 4.350 -0.019 0.000 0.197 147 E C 1.429 178.015 176.600 -0.023 0.000 1.004 147 E CA 1.879 58.264 56.400 -0.026 0.000 0.805 147 E CB -0.170 29.521 29.700 -0.016 0.000 0.744 147 E HN 0.414 nan 8.360 nan 0.000 0.451 148 K N -0.006 120.392 120.400 -0.003 0.000 2.418 148 K HA 0.115 4.423 4.320 -0.019 0.000 0.195 148 K C -0.078 176.534 176.600 0.020 0.000 1.035 148 K CA 0.297 56.589 56.287 0.009 0.000 1.003 148 K CB 0.308 32.821 32.500 0.022 0.000 0.793 148 K HN 0.055 nan 8.250 nan 0.000 0.494 149 N N 0.988 119.701 118.700 0.022 0.000 2.727 149 N HA 0.121 4.849 4.740 -0.019 0.000 0.252 149 N C -2.604 172.912 175.510 0.010 0.000 1.283 149 N CA -1.050 52.031 53.050 0.053 0.000 0.782 149 N CB 1.730 40.303 38.487 0.143 0.000 1.199 149 N HN -0.145 nan 8.380 nan 0.000 0.520 150 P HA -0.064 nan 4.420 nan 0.000 0.217 150 P C -0.141 176.967 177.300 -0.320 0.000 1.151 150 P CA 1.236 64.145 63.100 -0.318 0.000 0.828 150 P CB 0.122 31.463 31.700 -0.598 0.000 0.788 151 Y N -0.937 119.391 120.300 0.048 0.000 2.326 151 Y HA 0.284 4.821 4.550 -0.020 0.000 0.324 151 Y C 1.315 177.290 175.900 0.124 0.000 1.291 151 Y CA -0.351 57.782 58.100 0.054 0.000 1.348 151 Y CB -0.327 38.164 38.460 0.052 0.000 1.294 151 Y HN -0.360 nan 8.280 nan 0.000 0.525 152 T N 2.890 117.592 114.554 0.246 0.000 2.856 152 T HA 0.472 4.810 4.350 -0.019 0.000 0.292 152 T C -1.309 173.404 174.700 0.022 0.000 0.980 152 T CA -0.337 61.778 62.100 0.026 0.000 1.091 152 T CB -0.165 68.685 68.868 -0.030 0.000 0.936 152 T HN 0.537 nan 8.240 nan 0.000 0.503 153 Y N 0.214 120.268 120.300 -0.409 0.000 2.565 153 Y HA 0.648 5.185 4.550 -0.022 0.000 0.330 153 Y C -2.276 173.261 175.900 -0.605 0.000 1.150 153 Y CA -1.764 56.096 58.100 -0.399 0.000 1.055 153 Y CB 0.888 39.139 38.460 -0.349 0.000 1.337 153 Y HN 0.487 nan 8.280 nan 0.000 0.457 154 Y N 1.376 121.403 120.300 -0.454 0.000 2.462 154 Y HA 0.534 5.074 4.550 -0.018 0.000 0.346 154 Y C -1.101 174.473 175.900 -0.543 0.000 0.976 154 Y CA -1.507 56.242 58.100 -0.585 0.000 1.044 154 Y CB 1.789 39.999 38.460 -0.416 0.000 1.230 154 Y HN 0.641 nan 8.280 nan 0.000 0.455 155 Y N 3.029 123.181 120.300 -0.247 0.000 2.336 155 Y HA 0.336 4.877 4.550 -0.015 0.000 0.335 155 Y C 0.202 175.926 175.900 -0.294 0.000 1.046 155 Y CA -0.272 57.686 58.100 -0.236 0.000 1.198 155 Y CB 0.555 38.775 38.460 -0.400 0.000 1.182 155 Y HN 0.463 nan 8.280 nan 0.000 0.502 156 H N 2.504 121.679 119.070 0.175 0.000 2.538 156 H HA 0.527 5.072 4.556 -0.018 0.000 0.353 156 H C -1.078 174.213 175.328 -0.060 0.000 1.109 156 H CA -0.762 55.265 56.048 -0.034 0.000 1.192 156 H CB 2.142 31.842 29.762 -0.103 0.000 1.555 156 H HN 0.374 nan 8.280 nan 0.000 0.518 157 V N 4.249 124.104 119.914 -0.098 0.000 2.540 157 V HA 0.299 4.408 4.120 -0.019 0.000 0.302 157 V C -0.969 174.924 176.094 -0.334 0.000 1.035 157 V CA -0.803 61.384 62.300 -0.187 0.000 0.873 157 V CB 1.200 32.947 31.823 -0.127 0.000 0.992 157 V HN 0.593 nan 8.190 nan 0.000 0.428 158 Y N 1.776 122.083 120.300 0.011 0.000 2.485 158 Y HA 0.697 5.236 4.550 -0.019 0.000 0.345 158 Y C 0.184 176.228 175.900 0.240 0.000 0.998 158 Y CA -0.764 57.418 58.100 0.136 0.000 1.059 158 Y CB 2.126 40.659 38.460 0.121 0.000 1.234 158 Y HN 0.584 nan 8.280 nan 0.000 0.461 159 E N 1.101 121.592 120.200 0.485 0.000 2.336 159 E HA 0.357 4.695 4.350 -0.019 0.000 0.267 159 E C -1.079 175.670 176.600 0.248 0.000 0.906 159 E CA -1.372 55.252 56.400 0.374 0.000 0.781 159 E CB 1.336 31.138 29.700 0.171 0.000 1.261 159 E HN 0.278 nan 8.360 nan 0.000 0.436 160 K N 2.066 122.415 120.400 -0.085 0.000 2.491 160 K HA -0.055 4.254 4.320 -0.019 0.000 0.279 160 K C -0.204 176.268 176.600 -0.214 0.000 1.026 160 K CA 0.297 56.314 56.287 -0.449 0.000 1.070 160 K CB 0.388 32.640 32.500 -0.413 0.000 0.887 160 K HN 0.400 nan 8.250 nan 0.000 0.481 161 Q N 2.396 122.050 119.800 -0.244 0.000 2.247 161 Q HA -0.022 4.307 4.340 -0.019 0.000 0.288 161 Q C -0.355 175.574 176.000 -0.119 0.000 1.079 161 Q CA 0.735 56.467 55.803 -0.119 0.000 0.932 161 Q CB 0.189 28.863 28.738 -0.107 0.000 1.133 161 Q HN 0.495 nan 8.270 nan 0.000 0.377 162 Q N 4.291 124.051 119.800 -0.067 0.000 2.296 162 Q HA 0.411 4.740 4.340 -0.019 0.000 0.262 162 Q C -0.690 175.280 176.000 -0.049 0.000 0.981 162 Q CA -0.124 55.645 55.803 -0.058 0.000 0.905 162 Q CB 0.481 29.199 28.738 -0.033 0.000 1.186 162 Q HN 0.769 nan 8.270 nan 0.000 0.399 163 L N 2.220 123.410 121.223 -0.054 0.000 2.312 163 L HA 0.483 4.811 4.340 -0.019 0.000 0.281 163 L C -0.155 176.696 176.870 -0.031 0.000 1.070 163 L CA -0.986 53.828 54.840 -0.044 0.000 0.805 163 L CB 1.974 44.002 42.059 -0.051 0.000 1.174 163 L HN 0.571 nan 8.230 nan 0.000 0.434 164 V N 3.487 123.387 119.914 -0.023 0.000 2.498 164 V HA 0.251 4.360 4.120 -0.019 0.000 0.279 164 V C -1.769 174.315 176.094 -0.018 0.000 1.048 164 V CA -1.414 60.876 62.300 -0.017 0.000 0.967 164 V CB 0.498 32.313 31.823 -0.012 0.000 0.988 164 V HN 0.669 nan 8.190 nan 0.000 0.473 165 P HA 0.494 nan 4.420 nan 0.000 0.275 165 P C 0.285 177.577 177.300 -0.013 0.000 1.228 165 P CA -0.232 62.859 63.100 -0.016 0.000 0.786 165 P CB 0.390 32.082 31.700 -0.014 0.000 0.927 166 R N 0.000 120.492 120.500 -0.013 0.000 2.786 166 R HA 0.000 4.328 4.340 -0.019 0.000 0.208 166 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 166 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535