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 2d05_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASPDDNFSPE TLQFLRNNTG LDGEQWNNIM KLINKPEQDD LNWIKYYGYc DATA SEQUENCE EDIEDERGYT IGLFGATTGG SRDTHPDGPD LFKAYDAAKG ASNPSADGAL DATA SEQUENCE KRLGINGKMK GSILEIKDSE KVFcGKIKKL QNDAAWRKAM WETFYNVYIR DATA SEQUENCE YSVEQARQRG FTSAVTIGSF VDTALNQGAT GGSDTLQGLL ARSGSSSNEK DATA SEQUENCE TFMKNFHAKR TLVVDTNPYN KPPNGKNRVK QWDTLVDMGK MNLKNVDSEI DATA SEQUENCE AQVTDWEMK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 S N 0.250 115.995 115.700 0.075 0.000 2.813 2 S HA -0.208 4.261 4.470 -0.001 0.000 0.631 2 S C -1.328 173.354 174.600 0.137 0.000 3.178 2 S CA 1.286 59.544 58.200 0.096 0.000 3.497 2 S CB -2.167 61.092 63.200 0.097 0.000 0.324 2 S HN 0.399 nan 8.310 nan 0.000 1.724 3 P HA 0.139 nan 4.420 nan 0.000 0.229 3 P C 0.841 178.378 177.300 0.394 0.000 1.160 3 P CA 1.178 64.453 63.100 0.292 0.000 0.777 3 P CB -0.263 31.651 31.700 0.356 0.000 0.814 4 D N -0.209 120.369 120.400 0.297 0.000 2.158 4 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 4 D C 1.239 177.729 176.300 0.317 0.000 0.995 4 D CA 1.214 55.398 54.000 0.306 0.000 0.846 4 D CB -0.719 40.177 40.800 0.160 0.000 0.941 4 D HN 0.168 nan 8.370 nan 0.000 0.456 5 D N 0.015 120.534 120.400 0.198 0.000 2.350 5 D HA -0.067 4.572 4.640 -0.001 0.000 0.216 5 D C 1.245 177.602 176.300 0.096 0.000 0.968 5 D CA 0.361 54.438 54.000 0.128 0.000 0.894 5 D CB -0.274 40.569 40.800 0.071 0.000 0.909 5 D HN 0.141 nan 8.370 nan 0.000 0.520 6 N N -0.595 118.158 118.700 0.089 0.000 2.515 6 N HA 0.011 4.750 4.740 -0.001 0.000 0.185 6 N C 0.339 175.737 175.510 -0.187 0.000 1.109 6 N CA 0.341 53.286 53.050 -0.176 0.000 0.903 6 N CB 0.259 38.523 38.487 -0.372 0.000 0.969 6 N HN 0.200 nan 8.380 nan 0.000 0.450 7 F N -0.676 119.430 119.950 0.260 0.000 3.188 7 F HA 0.468 4.995 4.527 -0.000 0.000 0.198 7 F C 0.849 176.716 175.800 0.113 0.000 1.589 7 F CA -0.788 57.359 58.000 0.244 0.000 0.914 7 F CB -0.199 38.854 39.000 0.088 0.000 1.928 7 F HN -0.244 nan 8.300 nan 0.000 0.334 8 S N -0.798 115.087 115.700 0.309 0.000 2.570 8 S HA 0.466 4.935 4.470 -0.001 0.000 0.270 8 S C -2.722 171.948 174.600 0.117 0.000 1.149 8 S CA -1.180 57.116 58.200 0.159 0.000 0.837 8 S CB 1.582 64.852 63.200 0.117 0.000 1.124 8 S HN 0.054 nan 8.310 nan 0.000 0.465 9 P HA -0.081 nan 4.420 nan 0.000 0.215 9 P C 0.905 178.225 177.300 0.033 0.000 1.157 9 P CA 1.542 64.671 63.100 0.049 0.000 0.874 9 P CB 0.039 31.764 31.700 0.040 0.000 0.790 10 E N -1.340 118.882 120.200 0.037 0.000 2.106 10 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 10 E C 2.004 178.628 176.600 0.041 0.000 0.984 10 E CA 1.405 57.824 56.400 0.032 0.000 0.806 10 E CB -1.481 28.232 29.700 0.022 0.000 0.750 10 E HN 0.216 nan 8.360 nan 0.000 0.458 11 T N 1.009 115.590 114.554 0.046 0.000 2.746 11 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 11 T C 1.847 176.515 174.700 -0.052 0.000 1.039 11 T CA 0.853 62.977 62.100 0.040 0.000 1.142 11 T CB -0.253 68.672 68.868 0.096 0.000 0.866 11 T HN 0.074 nan 8.240 nan 0.000 0.444 12 L N 0.811 121.974 121.223 -0.099 0.000 2.083 12 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 12 L C 3.032 179.831 176.870 -0.118 0.000 1.083 12 L CA 1.058 55.778 54.840 -0.201 0.000 0.752 12 L CB -0.530 41.438 42.059 -0.151 0.000 0.899 12 L HN 0.209 nan 8.230 nan 0.000 0.433 13 Q N -0.695 119.081 119.800 -0.040 0.000 2.084 13 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 13 Q C 2.111 178.097 176.000 -0.023 0.000 0.978 13 Q CA 1.699 57.488 55.803 -0.023 0.000 0.844 13 Q CB -0.500 28.243 28.738 0.009 0.000 0.898 13 Q HN 0.435 nan 8.270 nan 0.000 0.426 14 F N 1.194 121.054 119.950 -0.151 0.000 2.075 14 F HA -0.179 4.347 4.527 -0.001 0.000 0.297 14 F C 2.036 177.685 175.800 -0.251 0.000 1.113 14 F CA 1.164 59.049 58.000 -0.192 0.000 1.218 14 F CB -0.309 38.583 39.000 -0.181 0.000 0.984 14 F HN -0.036 nan 8.300 nan 0.000 0.472 15 L N -0.141 120.909 121.223 -0.288 0.000 2.046 15 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 15 L C 2.787 179.520 176.870 -0.228 0.000 1.077 15 L CA 1.219 55.815 54.840 -0.407 0.000 0.747 15 L CB -0.765 40.947 42.059 -0.578 0.000 0.896 15 L HN 0.082 nan 8.230 nan 0.000 0.432 16 R N 0.644 121.043 120.500 -0.169 0.000 2.073 16 R HA -0.194 4.145 4.340 -0.001 0.000 0.234 16 R C 1.988 178.216 176.300 -0.120 0.000 1.134 16 R CA 2.035 58.075 56.100 -0.100 0.000 0.952 16 R CB -0.703 29.547 30.300 -0.085 0.000 0.850 16 R HN 0.342 nan 8.270 nan 0.000 0.433 17 N N 0.648 119.247 118.700 -0.169 0.000 2.244 17 N HA -0.087 4.653 4.740 -0.001 0.000 0.183 17 N C 1.073 176.462 175.510 -0.202 0.000 1.016 17 N CA 1.325 54.278 53.050 -0.162 0.000 0.866 17 N CB -0.059 38.339 38.487 -0.149 0.000 0.980 17 N HN 0.231 nan 8.380 nan 0.000 0.430 18 N N -1.706 116.788 118.700 -0.343 0.000 2.356 18 N HA 0.018 4.758 4.740 -0.001 0.000 0.178 18 N C 0.850 176.307 175.510 -0.088 0.000 1.075 18 N CA 1.182 54.046 53.050 -0.310 0.000 0.889 18 N CB 0.528 38.562 38.487 -0.755 0.000 0.999 18 N HN 0.472 nan 8.380 nan 0.000 0.464 19 T N -4.458 110.070 114.554 -0.043 0.000 2.954 19 T HA 0.292 4.642 4.350 -0.001 0.000 0.252 19 T C 1.333 176.061 174.700 0.047 0.000 0.983 19 T CA 0.765 62.927 62.100 0.103 0.000 0.941 19 T CB 0.740 69.819 68.868 0.351 0.000 1.141 19 T HN 0.126 nan 8.240 nan 0.000 0.500 20 G N 1.625 110.427 108.800 0.004 0.000 2.159 20 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.256 20 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.256 20 G C -0.126 174.757 174.900 -0.028 0.000 0.977 20 G CA 0.419 45.505 45.100 -0.023 0.000 0.652 20 G HN 0.672 nan 8.290 nan 0.000 0.531 21 L N 1.044 122.271 121.223 0.007 0.000 2.331 21 L HA 0.609 4.949 4.340 -0.001 0.000 0.275 21 L C 0.505 177.385 176.870 0.018 0.000 1.022 21 L CA -0.978 53.826 54.840 -0.060 0.000 0.812 21 L CB 1.306 43.190 42.059 -0.293 0.000 1.257 21 L HN 0.333 nan 8.230 nan 0.000 0.435 22 D N 0.787 121.168 120.400 -0.031 0.000 2.506 22 D HA 0.202 4.842 4.640 -0.001 0.000 0.272 22 D C 1.156 177.438 176.300 -0.030 0.000 1.214 22 D CA -0.236 53.748 54.000 -0.027 0.000 1.067 22 D CB 0.655 41.438 40.800 -0.029 0.000 1.117 22 D HN 0.503 nan 8.370 nan 0.000 0.578 23 G N -0.987 107.762 108.800 -0.084 0.000 2.440 23 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.218 23 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.218 23 G C 1.237 176.228 174.900 0.151 0.000 1.154 23 G CA 1.028 46.065 45.100 -0.105 0.000 0.767 23 G HN 0.713 nan 8.290 nan 0.000 0.552 24 E N 0.159 120.433 120.200 0.123 0.000 2.077 24 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 24 E C 2.509 179.183 176.600 0.122 0.000 0.989 24 E CA 1.260 57.749 56.400 0.148 0.000 0.800 24 E CB -0.157 29.595 29.700 0.085 0.000 0.746 24 E HN 0.602 nan 8.360 nan 0.000 0.452 25 Q N -0.612 119.206 119.800 0.029 0.000 2.050 25 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 25 Q C 1.864 177.813 176.000 -0.085 0.000 0.980 25 Q CA 1.834 57.592 55.803 -0.075 0.000 0.840 25 Q CB -0.263 28.360 28.738 -0.192 0.000 0.898 25 Q HN 0.452 nan 8.270 nan 0.000 0.424 26 W N 0.867 122.184 121.300 0.027 0.000 2.402 26 W HA -0.123 4.536 4.660 -0.001 0.000 0.286 26 W C 2.092 178.772 176.519 0.268 0.000 1.221 26 W CA 0.856 58.248 57.345 0.078 0.000 1.257 26 W CB -0.121 29.239 29.460 -0.167 0.000 1.120 26 W HN 0.234 nan 8.180 nan 0.000 0.551 27 N N 0.377 119.444 118.700 0.612 0.000 2.142 27 N HA -0.186 4.553 4.740 -0.001 0.000 0.186 27 N C 1.422 177.132 175.510 0.334 0.000 1.023 27 N CA 1.687 55.108 53.050 0.618 0.000 0.852 27 N CB -0.477 38.393 38.487 0.638 0.000 0.998 27 N HN -0.069 nan 8.380 nan 0.000 0.424 28 N N 0.304 119.136 118.700 0.219 0.000 2.188 28 N HA -0.042 4.697 4.740 -0.001 0.000 0.184 28 N C 1.717 177.271 175.510 0.073 0.000 1.018 28 N CA 0.700 53.818 53.050 0.113 0.000 0.858 28 N CB -0.228 38.290 38.487 0.051 0.000 0.989 28 N HN 0.372 nan 8.380 nan 0.000 0.426 29 I N 0.569 121.201 120.570 0.105 0.000 2.226 29 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 29 I C 1.988 178.233 176.117 0.213 0.000 1.100 29 I CA 0.913 62.335 61.300 0.202 0.000 1.374 29 I CB -0.090 37.968 38.000 0.096 0.000 1.057 29 I HN 0.083 nan 8.210 nan 0.000 0.413 30 M N 0.178 119.823 119.600 0.075 0.000 2.229 30 M HA -0.154 4.325 4.480 -0.001 0.000 0.264 30 M C 2.145 178.346 176.300 -0.166 0.000 1.063 30 M CA 1.617 56.780 55.300 -0.229 0.000 1.114 30 M CB -0.920 30.971 32.600 -1.183 0.000 1.387 30 M HN 0.150 nan 8.290 nan 0.000 0.420 31 K N 0.100 120.488 120.400 -0.020 0.000 2.025 31 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 31 K C 2.021 178.637 176.600 0.027 0.000 1.049 31 K CA 1.058 57.401 56.287 0.094 0.000 0.933 31 K CB -0.272 32.306 32.500 0.130 0.000 0.714 31 K HN 0.265 nan 8.250 nan 0.000 0.438 32 L N 0.819 122.032 121.223 -0.017 0.000 2.083 32 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 32 L C 2.299 179.236 176.870 0.111 0.000 1.083 32 L CA 1.106 55.892 54.840 -0.091 0.000 0.752 32 L CB -0.352 41.413 42.059 -0.489 0.000 0.899 32 L HN 0.202 nan 8.230 nan 0.000 0.433 33 I N -0.577 120.119 120.570 0.211 0.000 2.333 33 I HA -0.207 3.962 4.170 -0.001 0.000 0.246 33 I C 2.018 178.189 176.117 0.091 0.000 1.106 33 I CA 0.951 62.392 61.300 0.236 0.000 1.411 33 I CB -0.248 37.914 38.000 0.271 0.000 1.082 33 I HN 0.256 nan 8.210 nan 0.000 0.420 34 N N 1.046 119.760 118.700 0.023 0.000 2.396 34 N HA -0.190 4.549 4.740 -0.001 0.000 0.180 34 N C 1.664 177.114 175.510 -0.100 0.000 1.028 34 N CA 0.900 53.907 53.050 -0.072 0.000 0.893 34 N CB 0.022 38.485 38.487 -0.039 0.000 0.967 34 N HN 0.087 nan 8.380 nan 0.000 0.440 35 K N 1.317 121.684 120.400 -0.054 0.000 1.991 35 K HA -0.020 4.299 4.320 -0.001 0.000 0.212 35 K C -1.087 175.436 176.600 -0.127 0.000 1.049 35 K CA 1.554 57.759 56.287 -0.138 0.000 0.932 35 K CB -1.158 31.252 32.500 -0.151 0.000 0.717 35 K HN 0.189 nan 8.250 nan 0.000 0.441 36 P HA -0.051 nan 4.420 nan 0.000 0.231 36 P C 0.469 177.797 177.300 0.048 0.000 1.168 36 P CA 1.019 64.211 63.100 0.153 0.000 0.779 36 P CB 0.313 32.204 31.700 0.319 0.000 0.844 37 E N -0.127 120.057 120.200 -0.027 0.000 2.122 37 E HA -0.023 4.326 4.350 -0.001 0.000 0.190 37 E C 1.646 178.130 176.600 -0.192 0.000 0.977 37 E CA 1.018 57.362 56.400 -0.093 0.000 0.820 37 E CB 0.105 29.732 29.700 -0.122 0.000 0.770 37 E HN 0.332 nan 8.360 nan 0.000 0.462 38 Q N -0.086 119.552 119.800 -0.272 0.000 2.113 38 Q HA 0.045 4.385 4.340 -0.001 0.000 0.225 38 Q C -0.551 175.321 176.000 -0.214 0.000 0.786 38 Q CA 0.038 55.633 55.803 -0.347 0.000 0.989 38 Q CB 1.028 29.276 28.738 -0.817 0.000 1.174 38 Q HN 0.085 nan 8.270 nan 0.000 0.470 39 D N 1.951 122.235 120.400 -0.192 0.000 2.723 39 D HA -0.171 4.468 4.640 -0.001 0.000 0.236 39 D C -1.207 175.009 176.300 -0.139 0.000 1.138 39 D CA 0.987 54.872 54.000 -0.191 0.000 0.676 39 D CB -0.564 40.143 40.800 -0.154 0.000 1.069 39 D HN 0.192 nan 8.370 nan 0.000 0.430 40 D N -0.175 120.148 120.400 -0.127 0.000 2.891 40 D HA 0.162 4.801 4.640 -0.001 0.000 0.224 40 D C 1.078 177.383 176.300 0.009 0.000 1.321 40 D CA -0.609 53.375 54.000 -0.028 0.000 0.929 40 D CB 0.808 41.655 40.800 0.079 0.000 1.551 40 D HN 0.085 nan 8.370 nan 0.000 0.574 41 L N 2.288 123.531 121.223 0.034 0.000 2.395 41 L HA 0.043 4.383 4.340 -0.001 0.000 0.218 41 L C 1.033 178.018 176.870 0.192 0.000 1.130 41 L CA 0.420 55.318 54.840 0.097 0.000 0.826 41 L CB -0.185 41.910 42.059 0.060 0.000 0.941 41 L HN 0.252 nan 8.230 nan 0.000 0.451 42 N N 1.228 120.019 118.700 0.151 0.000 3.124 42 N HA -0.073 4.666 4.740 -0.001 0.000 0.284 42 N C 1.205 176.828 175.510 0.187 0.000 1.209 42 N CA -0.292 52.818 53.050 0.101 0.000 1.149 42 N CB 0.049 38.568 38.487 0.054 0.000 1.434 42 N HN 0.286 nan 8.380 nan 0.000 0.529 43 W N 2.966 124.342 121.300 0.126 0.000 2.392 43 W HA -0.141 4.518 4.660 -0.001 0.000 0.279 43 W C 1.097 177.683 176.519 0.112 0.000 1.225 43 W CA 0.378 57.810 57.345 0.144 0.000 1.233 43 W CB -0.809 28.678 29.460 0.046 0.000 1.122 43 W HN 0.396 nan 8.180 nan 0.000 0.561 44 I N 0.058 120.279 120.570 -0.582 0.000 2.567 44 I HA -0.195 3.974 4.170 -0.001 0.000 0.257 44 I C 2.106 178.179 176.117 -0.074 0.000 1.184 44 I CA 1.430 62.419 61.300 -0.517 0.000 1.451 44 I CB -0.552 37.116 38.000 -0.553 0.000 1.089 44 I HN -0.308 nan 8.210 nan 0.000 0.441 45 K N 1.024 121.378 120.400 -0.076 0.000 2.280 45 K HA -0.116 4.203 4.320 -0.001 0.000 0.202 45 K C 1.594 178.037 176.600 -0.261 0.000 1.047 45 K CA 1.435 57.617 56.287 -0.175 0.000 0.942 45 K CB -0.566 31.753 32.500 -0.301 0.000 0.739 45 K HN 0.538 nan 8.250 nan 0.000 0.457 46 Y N -0.877 119.455 120.300 0.053 0.000 2.529 46 Y HA -0.048 4.501 4.550 -0.001 0.000 0.290 46 Y C 1.627 177.620 175.900 0.156 0.000 1.177 46 Y CA 0.068 58.226 58.100 0.097 0.000 1.305 46 Y CB -0.384 38.072 38.460 -0.007 0.000 1.047 46 Y HN 0.005 nan 8.280 nan 0.000 0.522 47 Y N -0.331 120.115 120.300 0.243 0.000 2.274 47 Y HA -0.110 4.439 4.550 -0.001 0.000 0.290 47 Y C 2.368 178.477 175.900 0.348 0.000 1.145 47 Y CA 1.398 59.666 58.100 0.281 0.000 1.203 47 Y CB -0.572 38.048 38.460 0.267 0.000 0.984 47 Y HN 0.074 nan 8.280 nan 0.000 0.533 48 G N -2.569 106.426 108.800 0.325 0.000 3.434 48 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.258 48 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.258 48 G C -0.398 174.543 174.900 0.068 0.000 1.128 48 G CA -0.272 44.905 45.100 0.129 0.000 0.792 48 G HN 0.205 nan 8.290 nan 0.000 0.539 49 Y N 0.743 121.065 120.300 0.038 0.000 2.620 49 Y HA 0.370 4.920 4.550 -0.001 0.000 0.330 49 Y C -0.099 175.828 175.900 0.044 0.000 1.186 49 Y CA -1.140 56.981 58.100 0.035 0.000 1.467 49 Y CB 0.536 39.108 38.460 0.187 0.000 1.262 49 Y HN 0.073 nan 8.280 nan 0.000 0.550 50 c N 7.514 125.725 118.600 -0.647 0.000 2.832 50 c HA 0.617 5.187 4.570 -0.001 0.000 0.383 50 c C -1.367 172.470 174.090 -0.423 0.000 1.046 50 c CA -0.399 55.652 56.329 -0.462 0.000 1.242 50 c CB 0.168 42.483 42.510 -0.324 0.000 1.693 50 c HN 1.036 nan 8.230 nan 0.000 0.497 51 E N 3.442 123.485 120.200 -0.261 0.000 2.378 51 E HA 0.296 4.645 4.350 -0.001 0.000 0.283 51 E C -2.063 174.614 176.600 0.129 0.000 0.979 51 E CA -0.314 56.059 56.400 -0.046 0.000 0.795 51 E CB 1.481 31.088 29.700 -0.156 0.000 1.221 51 E HN 0.680 nan 8.360 nan 0.000 0.428 52 D N 5.132 125.619 120.400 0.145 0.000 2.411 52 D HA 0.174 4.813 4.640 -0.001 0.000 0.225 52 D C 0.753 177.052 176.300 -0.001 0.000 1.156 52 D CA -0.375 53.605 54.000 -0.035 0.000 0.874 52 D CB 0.660 41.343 40.800 -0.196 0.000 1.034 52 D HN 0.440 nan 8.370 nan 0.000 0.502 53 I N 2.654 123.234 120.570 0.016 0.000 3.646 53 I HA -0.024 4.145 4.170 -0.001 0.000 0.301 53 I C 0.580 176.703 176.117 0.011 0.000 1.276 53 I CA 0.296 61.620 61.300 0.041 0.000 1.254 53 I CB -1.355 36.690 38.000 0.074 0.000 1.020 53 I HN 0.593 nan 8.210 nan 0.000 0.473 54 E N 0.713 120.897 120.200 -0.026 0.000 2.389 54 E HA -0.266 4.083 4.350 -0.001 0.000 0.243 54 E C 0.257 176.845 176.600 -0.020 0.000 1.154 54 E CA 0.474 56.854 56.400 -0.033 0.000 0.723 54 E CB -0.927 28.763 29.700 -0.015 0.000 1.261 54 E HN 0.403 nan 8.360 nan 0.000 0.390 55 D N 0.356 120.743 120.400 -0.022 0.000 2.305 55 D HA -0.032 4.608 4.640 -0.001 0.000 0.206 55 D C 0.518 176.811 176.300 -0.012 0.000 0.974 55 D CA 0.494 54.491 54.000 -0.005 0.000 0.871 55 D CB 0.313 41.118 40.800 0.008 0.000 0.947 55 D HN 0.223 nan 8.370 nan 0.000 0.516 56 E N -0.804 119.375 120.200 -0.035 0.000 2.957 56 E HA -0.218 4.131 4.350 -0.001 0.000 0.287 56 E C 0.368 176.952 176.600 -0.025 0.000 0.976 56 E CA 0.314 56.693 56.400 -0.035 0.000 0.907 56 E CB -1.291 28.398 29.700 -0.018 0.000 1.456 56 E HN 0.436 nan 8.360 nan 0.000 0.421 57 R N -0.509 119.974 120.500 -0.029 0.000 2.535 57 R HA 0.325 4.664 4.340 -0.001 0.000 0.323 57 R C 1.148 177.435 176.300 -0.021 0.000 0.979 57 R CA 0.395 56.493 56.100 -0.003 0.000 1.120 57 R CB 1.167 31.483 30.300 0.027 0.000 1.306 57 R HN 0.278 nan 8.270 nan 0.000 0.540 58 G N 1.022 109.763 108.800 -0.099 0.000 2.498 58 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.245 58 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.245 58 G C -0.841 173.910 174.900 -0.247 0.000 1.204 58 G CA -0.495 44.494 45.100 -0.184 0.000 0.933 58 G HN 0.189 nan 8.290 nan 0.000 0.574 59 Y N 1.326 121.648 120.300 0.036 0.000 2.323 59 Y HA 0.576 5.126 4.550 -0.001 0.000 0.331 59 Y C 1.170 177.127 175.900 0.095 0.000 1.092 59 Y CA 0.174 58.328 58.100 0.090 0.000 1.150 59 Y CB 1.808 40.404 38.460 0.227 0.000 1.200 59 Y HN 0.509 nan 8.280 nan 0.000 0.472 60 T N 5.275 119.951 114.554 0.202 0.000 2.806 60 T HA 0.521 4.871 4.350 -0.001 0.000 0.290 60 T C -0.393 174.355 174.700 0.080 0.000 0.966 60 T CA -0.398 61.786 62.100 0.140 0.000 1.060 60 T CB 0.205 69.175 68.868 0.169 0.000 0.927 60 T HN 0.267 nan 8.240 nan 0.000 0.485 61 I N 2.147 122.760 120.570 0.073 0.000 2.647 61 I HA 0.608 4.777 4.170 -0.001 0.000 0.295 61 I C 0.880 176.994 176.117 -0.005 0.000 1.078 61 I CA -0.318 61.010 61.300 0.046 0.000 1.048 61 I CB 1.161 39.215 38.000 0.089 0.000 1.239 61 I HN 0.915 nan 8.210 nan 0.000 0.421 62 G N 4.799 113.682 108.800 0.137 0.000 2.642 62 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.231 62 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.231 62 G C 0.422 175.316 174.900 -0.011 0.000 1.338 62 G CA -0.087 45.041 45.100 0.046 0.000 0.883 62 G HN 0.541 nan 8.290 nan 0.000 0.570 63 L N -0.245 120.864 121.223 -0.189 0.000 2.240 63 L HA 0.217 4.557 4.340 -0.001 0.000 0.211 63 L C 2.116 178.800 176.870 -0.310 0.000 1.106 63 L CA 1.885 56.597 54.840 -0.213 0.000 0.793 63 L CB -0.314 41.583 42.059 -0.270 0.000 0.927 63 L HN 0.590 nan 8.230 nan 0.000 0.446 64 F N -2.127 117.561 119.950 -0.437 0.000 2.764 64 F HA 0.635 5.161 4.527 -0.001 0.000 0.310 64 F C 1.028 176.765 175.800 -0.106 0.000 1.124 64 F CA -0.594 57.151 58.000 -0.426 0.000 1.252 64 F CB -0.487 38.023 39.000 -0.817 0.000 1.010 64 F HN -0.046 nan 8.300 nan 0.000 0.518 65 G N 0.890 109.529 108.800 -0.268 0.000 2.160 65 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.244 65 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.244 65 G C 0.357 175.195 174.900 -0.102 0.000 1.022 65 G CA -0.132 44.918 45.100 -0.084 0.000 0.741 65 G HN 1.034 nan 8.290 nan 0.000 0.508 66 A N 0.013 122.604 122.820 -0.383 0.000 2.462 66 A HA 0.766 5.085 4.320 -0.001 0.000 0.243 66 A C 0.930 178.496 177.584 -0.030 0.000 1.076 66 A CA 1.191 53.105 52.037 -0.205 0.000 0.773 66 A CB 0.403 19.170 19.000 -0.388 0.000 1.010 66 A HN 1.872 nan 8.150 nan 0.000 0.493 67 T N -1.984 112.608 114.554 0.062 0.000 2.930 67 T HA 0.555 4.905 4.350 -0.001 0.000 0.290 67 T C 0.846 175.641 174.700 0.159 0.000 1.052 67 T CA 0.125 62.294 62.100 0.115 0.000 1.017 67 T CB 1.288 70.214 68.868 0.096 0.000 1.137 67 T HN 0.943 nan 8.240 nan 0.000 0.511 68 T N -2.141 112.531 114.554 0.196 0.000 3.081 68 T HA 0.508 4.858 4.350 -0.001 0.000 0.255 68 T C 1.225 175.990 174.700 0.109 0.000 1.113 68 T CA 0.302 62.523 62.100 0.201 0.000 1.082 68 T CB -0.801 68.206 68.868 0.232 0.000 0.939 68 T HN 1.956 nan 8.240 nan 0.000 0.506 69 G N -0.993 107.853 108.800 0.077 0.000 2.650 69 G HA2 0.455 4.415 3.960 -0.001 0.000 0.686 69 G HA3 0.455 4.415 3.960 -0.001 0.000 0.686 69 G C -0.256 174.646 174.900 0.004 0.000 1.205 69 G CA -0.621 44.505 45.100 0.042 0.000 0.781 69 G HN 1.314 nan 8.290 nan 0.000 0.648 70 G N -1.005 107.796 108.800 0.001 0.000 2.494 70 G HA2 0.795 4.754 3.960 -0.001 0.000 0.308 70 G HA3 0.795 4.754 3.960 -0.001 0.000 0.308 70 G C 1.258 176.155 174.900 -0.005 0.000 1.263 70 G CA 1.042 46.132 45.100 -0.018 0.000 0.840 70 G HN 2.212 nan 8.290 nan 0.000 0.479 71 S N -0.374 115.320 115.700 -0.010 0.000 2.370 71 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 71 S C 1.796 176.404 174.600 0.014 0.000 1.033 71 S CA 1.659 59.858 58.200 -0.001 0.000 1.011 71 S CB -0.235 62.961 63.200 -0.006 0.000 0.852 71 S HN 0.510 nan 8.310 nan 0.000 0.457 72 R N 1.008 121.517 120.500 0.015 0.000 2.310 72 R HA 0.255 4.595 4.340 -0.001 0.000 0.202 72 R C -0.489 175.840 176.300 0.048 0.000 0.933 72 R CA 0.468 56.584 56.100 0.027 0.000 1.054 72 R CB 0.027 30.338 30.300 0.019 0.000 0.985 72 R HN 0.378 nan 8.270 nan 0.000 0.489 73 D N -0.154 120.278 120.400 0.053 0.000 2.337 73 D HA -0.002 4.638 4.640 -0.001 0.000 0.238 73 D C 0.455 176.804 176.300 0.082 0.000 1.331 73 D CA -0.088 53.962 54.000 0.083 0.000 0.967 73 D CB 1.111 41.957 40.800 0.076 0.000 1.382 73 D HN 0.035 nan 8.370 nan 0.000 0.549 74 T N -0.463 114.160 114.554 0.114 0.000 3.107 74 T HA 0.085 4.434 4.350 -0.001 0.000 0.249 74 T C 0.439 175.089 174.700 -0.083 0.000 1.096 74 T CA 0.450 62.563 62.100 0.023 0.000 1.012 74 T CB -0.130 68.732 68.868 -0.010 0.000 0.977 74 T HN 0.249 nan 8.240 nan 0.000 0.527 75 H N 2.268 121.358 119.070 0.034 0.000 2.500 75 H HA 0.399 4.955 4.556 -0.001 0.000 0.243 75 H C -2.553 172.803 175.328 0.048 0.000 1.318 75 H CA -2.074 53.996 56.048 0.037 0.000 1.077 75 H CB 0.246 30.025 29.762 0.030 0.000 1.748 75 H HN 0.370 nan 8.280 nan 0.000 0.556 76 P HA 0.025 nan 4.420 nan 0.000 0.272 76 P C 0.057 177.433 177.300 0.127 0.000 1.230 76 P CA -0.090 63.085 63.100 0.126 0.000 0.788 76 P CB 1.802 33.568 31.700 0.109 0.000 0.949 77 D N 0.956 121.432 120.400 0.127 0.000 2.360 77 D HA 0.030 4.670 4.640 -0.001 0.000 0.210 77 D C 2.067 178.449 176.300 0.138 0.000 1.047 77 D CA 0.475 54.554 54.000 0.133 0.000 0.854 77 D CB -0.300 40.597 40.800 0.163 0.000 0.936 77 D HN 0.547 nan 8.370 nan 0.000 0.514 78 G N 2.427 111.314 108.800 0.144 0.000 2.459 78 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 78 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 78 G C -0.650 174.431 174.900 0.303 0.000 1.183 78 G CA 0.485 45.702 45.100 0.194 0.000 0.776 78 G HN 0.275 nan 8.290 nan 0.000 0.552 79 P HA -0.054 nan 4.420 nan 0.000 0.216 79 P C 1.203 178.653 177.300 0.249 0.000 1.150 79 P CA 1.392 64.662 63.100 0.283 0.000 0.843 79 P CB 0.034 31.835 31.700 0.169 0.000 0.787 80 D N -1.166 119.340 120.400 0.176 0.000 2.178 80 D HA -0.115 4.524 4.640 -0.001 0.000 0.202 80 D C 1.850 178.226 176.300 0.127 0.000 0.974 80 D CA 0.802 54.886 54.000 0.139 0.000 0.841 80 D CB -0.683 40.182 40.800 0.108 0.000 0.953 80 D HN 0.084 nan 8.370 nan 0.000 0.478 81 L N -0.147 121.131 121.223 0.091 0.000 2.027 81 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 81 L C 2.008 178.874 176.870 -0.007 0.000 1.074 81 L CA 1.524 56.332 54.840 -0.053 0.000 0.745 81 L CB -0.716 41.193 42.059 -0.249 0.000 0.898 81 L HN -0.148 nan 8.230 nan 0.000 0.433 82 F N 0.367 120.442 119.950 0.208 0.000 2.171 82 F HA -0.175 4.352 4.527 -0.001 0.000 0.300 82 F C 2.581 178.541 175.800 0.266 0.000 1.090 82 F CA 1.862 60.045 58.000 0.305 0.000 1.293 82 F CB -0.666 38.494 39.000 0.266 0.000 1.013 82 F HN 0.133 nan 8.300 nan 0.000 0.486 83 K N 0.530 121.141 120.400 0.351 0.000 2.057 83 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 83 K C 2.247 178.955 176.600 0.179 0.000 1.049 83 K CA 1.290 57.714 56.287 0.228 0.000 0.931 83 K CB -0.318 32.280 32.500 0.163 0.000 0.714 83 K HN 0.175 nan 8.250 nan 0.000 0.440 84 A N 0.203 123.115 122.820 0.153 0.000 1.972 84 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 84 A C 2.029 179.691 177.584 0.129 0.000 1.169 84 A CA 1.341 53.435 52.037 0.095 0.000 0.635 84 A CB -0.814 18.214 19.000 0.045 0.000 0.810 84 A HN 0.615 nan 8.150 nan 0.000 0.446 85 Y N 0.774 121.137 120.300 0.106 0.000 2.200 85 Y HA -0.167 4.382 4.550 -0.001 0.000 0.290 85 Y C 1.958 177.958 175.900 0.166 0.000 1.137 85 Y CA 1.853 60.060 58.100 0.180 0.000 1.163 85 Y CB -0.347 38.337 38.460 0.373 0.000 0.988 85 Y HN 0.402 nan 8.280 nan 0.000 0.518 86 D N -0.137 120.315 120.400 0.086 0.000 2.144 86 D HA -0.148 4.491 4.640 -0.001 0.000 0.199 86 D C 2.187 178.453 176.300 -0.056 0.000 0.984 86 D CA 1.393 55.385 54.000 -0.013 0.000 0.834 86 D CB -0.305 40.561 40.800 0.110 0.000 0.955 86 D HN 0.427 nan 8.370 nan 0.000 0.465 87 A N 0.324 123.139 122.820 -0.009 0.000 1.930 87 A HA 0.098 4.417 4.320 -0.001 0.000 0.217 87 A C 2.312 179.864 177.584 -0.054 0.000 1.175 87 A CA 1.873 53.899 52.037 -0.018 0.000 0.627 87 A CB -0.817 18.187 19.000 0.006 0.000 0.815 87 A HN 0.272 nan 8.150 nan 0.000 0.443 88 A N -0.604 122.169 122.820 -0.078 0.000 2.015 88 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 88 A C 1.848 179.356 177.584 -0.127 0.000 1.163 88 A CA 1.412 53.398 52.037 -0.086 0.000 0.646 88 A CB -0.214 18.755 19.000 -0.052 0.000 0.806 88 A HN 0.277 nan 8.150 nan 0.000 0.448 89 K N -1.081 119.187 120.400 -0.219 0.000 2.487 89 K HA 0.118 4.437 4.320 -0.001 0.000 0.192 89 K C 1.086 177.624 176.600 -0.104 0.000 1.027 89 K CA 0.766 56.931 56.287 -0.202 0.000 1.054 89 K CB -0.112 32.195 32.500 -0.321 0.000 0.824 89 K HN 0.781 nan 8.250 nan 0.000 0.510 90 G N 0.602 109.356 108.800 -0.076 0.000 2.163 90 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.213 90 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.213 90 G C 0.255 175.137 174.900 -0.028 0.000 0.991 90 G CA 0.009 45.083 45.100 -0.042 0.000 0.653 90 G HN 0.467 nan 8.290 nan 0.000 0.518 91 A N 0.669 123.471 122.820 -0.029 0.000 2.477 91 A HA 0.653 4.972 4.320 -0.001 0.000 0.246 91 A C 1.708 179.291 177.584 -0.001 0.000 1.078 91 A CA 1.264 53.295 52.037 -0.010 0.000 0.770 91 A CB 0.397 19.396 19.000 -0.001 0.000 1.011 91 A HN 1.661 nan 8.150 nan 0.000 0.494 92 S N 1.185 116.887 115.700 0.004 0.000 2.470 92 S HA -0.029 4.441 4.470 -0.001 0.000 0.225 92 S C 0.659 175.266 174.600 0.013 0.000 1.006 92 S CA 0.965 59.169 58.200 0.007 0.000 0.934 92 S CB -0.168 63.036 63.200 0.006 0.000 0.778 92 S HN 0.748 nan 8.310 nan 0.000 0.517 93 N N 2.626 121.335 118.700 0.016 0.000 2.791 93 N HA 0.387 5.127 4.740 -0.001 0.000 0.265 93 N C -3.105 172.422 175.510 0.029 0.000 1.580 93 N CA -1.930 51.133 53.050 0.022 0.000 0.809 93 N CB 0.998 39.498 38.487 0.020 0.000 1.178 93 N HN 0.171 nan 8.380 nan 0.000 0.499 94 P HA 0.144 nan 4.420 nan 0.000 0.268 94 P C -0.761 176.577 177.300 0.064 0.000 1.204 94 P CA 0.179 63.307 63.100 0.047 0.000 0.768 94 P CB 0.877 32.604 31.700 0.045 0.000 0.842 95 S N 0.470 116.220 115.700 0.082 0.000 2.596 95 S HA 0.600 5.069 4.470 -0.001 0.000 0.270 95 S C 0.866 175.544 174.600 0.131 0.000 1.155 95 S CA -0.248 58.007 58.200 0.092 0.000 0.827 95 S CB 1.317 64.555 63.200 0.064 0.000 1.130 95 S HN 0.387 nan 8.310 nan 0.000 0.467 96 A N 1.033 123.937 122.820 0.139 0.000 1.902 96 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 96 A C 1.599 179.229 177.584 0.077 0.000 1.181 96 A CA 2.019 54.157 52.037 0.169 0.000 0.623 96 A CB -1.162 17.928 19.000 0.150 0.000 0.818 96 A HN 0.848 nan 8.150 nan 0.000 0.443 97 D N -0.238 120.190 120.400 0.046 0.000 2.117 97 D HA -0.091 4.548 4.640 -0.001 0.000 0.197 97 D C 2.075 178.393 176.300 0.030 0.000 0.987 97 D CA 1.489 55.496 54.000 0.013 0.000 0.829 97 D CB -0.755 40.051 40.800 0.011 0.000 0.961 97 D HN 0.438 nan 8.370 nan 0.000 0.460 98 G N 0.722 109.557 108.800 0.057 0.000 2.422 98 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 98 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 98 G C 1.716 176.677 174.900 0.101 0.000 1.146 98 G CA 1.230 46.369 45.100 0.065 0.000 0.769 98 G HN 0.402 nan 8.290 nan 0.000 0.547 99 A N 0.677 123.595 122.820 0.165 0.000 1.877 99 A HA 0.102 4.421 4.320 -0.001 0.000 0.216 99 A C 2.428 180.123 177.584 0.185 0.000 1.186 99 A CA 1.256 53.471 52.037 0.297 0.000 0.620 99 A CB -0.432 18.880 19.000 0.521 0.000 0.822 99 A HN 0.345 nan 8.150 nan 0.000 0.443 100 L N -0.736 120.500 121.223 0.022 0.000 2.131 100 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 100 L C 2.548 179.413 176.870 -0.007 0.000 1.092 100 L CA 1.558 56.355 54.840 -0.072 0.000 0.759 100 L CB -0.456 41.504 42.059 -0.166 0.000 0.903 100 L HN 0.377 nan 8.230 nan 0.000 0.435 101 K N -0.093 120.317 120.400 0.017 0.000 2.057 101 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 101 K C 2.256 178.878 176.600 0.036 0.000 1.050 101 K CA 1.032 57.330 56.287 0.018 0.000 0.935 101 K CB -0.102 32.409 32.500 0.019 0.000 0.715 101 K HN 0.263 nan 8.250 nan 0.000 0.439 102 R N 0.747 121.290 120.500 0.072 0.000 2.105 102 R HA -0.075 4.265 4.340 -0.001 0.000 0.239 102 R C 2.156 178.506 176.300 0.082 0.000 1.135 102 R CA 1.125 57.279 56.100 0.090 0.000 0.967 102 R CB -0.272 30.122 30.300 0.156 0.000 0.861 102 R HN 0.170 nan 8.270 nan 0.000 0.442 103 L N -0.586 120.686 121.223 0.081 0.000 2.492 103 L HA 0.129 4.469 4.340 -0.001 0.000 0.223 103 L C 1.104 177.967 176.870 -0.012 0.000 1.132 103 L CA 0.450 55.304 54.840 0.022 0.000 0.850 103 L CB 0.011 42.064 42.059 -0.010 0.000 0.966 103 L HN 0.448 nan 8.230 nan 0.000 0.454 104 G N 1.210 110.009 108.800 -0.002 0.000 2.176 104 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.252 104 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.252 104 G C 0.114 175.004 174.900 -0.017 0.000 1.024 104 G CA -0.119 44.974 45.100 -0.011 0.000 0.755 104 G HN 0.303 nan 8.290 nan 0.000 0.507 105 I N 0.382 120.941 120.570 -0.018 0.000 2.365 105 I HA 0.185 4.354 4.170 -0.001 0.000 0.291 105 I C 0.392 176.492 176.117 -0.029 0.000 1.004 105 I CA -0.907 60.388 61.300 -0.008 0.000 1.311 105 I CB 1.276 39.282 38.000 0.010 0.000 1.401 105 I HN 0.080 nan 8.210 nan 0.000 0.491 106 N N 5.499 124.183 118.700 -0.027 0.000 2.482 106 N HA 0.445 5.185 4.740 -0.001 0.000 0.242 106 N C -0.474 174.996 175.510 -0.067 0.000 1.100 106 N CA 0.119 53.146 53.050 -0.039 0.000 0.946 106 N CB 0.517 38.987 38.487 -0.028 0.000 1.227 106 N HN 0.870 nan 8.380 nan 0.000 0.508 107 G N 1.295 110.047 108.800 -0.079 0.000 2.495 107 G HA2 0.575 4.535 3.960 -0.001 0.000 0.294 107 G HA3 0.575 4.535 3.960 -0.001 0.000 0.294 107 G C -1.847 173.000 174.900 -0.090 0.000 1.397 107 G CA -0.842 44.195 45.100 -0.105 0.000 0.790 107 G HN 0.562 nan 8.290 nan 0.000 0.486 108 K N -1.380 118.968 120.400 -0.087 0.000 2.685 108 K HA 0.493 4.813 4.320 -0.001 0.000 0.290 108 K C -0.961 175.609 176.600 -0.049 0.000 1.018 108 K CA -1.126 55.124 56.287 -0.062 0.000 0.860 108 K CB 1.015 33.491 32.500 -0.040 0.000 1.498 108 K HN 0.429 nan 8.250 nan 0.000 0.390 109 M N 1.940 121.524 119.600 -0.028 0.000 2.217 109 M HA 0.142 4.622 4.480 -0.001 0.000 0.352 109 M C -0.408 175.884 176.300 -0.014 0.000 1.376 109 M CA 0.303 55.595 55.300 -0.012 0.000 1.107 109 M CB 0.292 32.896 32.600 0.007 0.000 1.723 109 M HN 0.644 nan 8.290 nan 0.000 0.461 110 K N 2.795 123.185 120.400 -0.016 0.000 2.575 110 K HA 0.496 4.815 4.320 -0.001 0.000 0.236 110 K C 0.354 176.943 176.600 -0.019 0.000 0.976 110 K CA 0.216 56.492 56.287 -0.018 0.000 0.985 110 K CB 0.656 33.142 32.500 -0.022 0.000 1.198 110 K HN 0.871 nan 8.250 nan 0.000 0.464 111 G N 2.237 111.027 108.800 -0.017 0.000 2.536 111 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.277 111 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.277 111 G C 0.363 175.249 174.900 -0.024 0.000 1.155 111 G CA 0.365 45.450 45.100 -0.024 0.000 0.960 111 G HN 0.952 nan 8.290 nan 0.000 0.544 112 S N -0.275 115.400 115.700 -0.042 0.000 2.593 112 S HA 0.676 5.145 4.470 -0.001 0.000 0.236 112 S C 0.263 174.854 174.600 -0.014 0.000 0.991 112 S CA 0.458 58.636 58.200 -0.038 0.000 0.963 112 S CB 0.463 63.604 63.200 -0.098 0.000 0.865 112 S HN 0.708 nan 8.310 nan 0.000 0.488 113 I N 1.377 121.940 120.570 -0.010 0.000 2.693 113 I HA 0.457 4.626 4.170 -0.001 0.000 0.303 113 I C -0.569 175.552 176.117 0.006 0.000 1.025 113 I CA -1.155 60.148 61.300 0.004 0.000 1.086 113 I CB 1.890 39.882 38.000 -0.012 0.000 1.268 113 I HN 0.207 nan 8.210 nan 0.000 0.440 114 L N 4.326 125.558 121.223 0.015 0.000 2.264 114 L HA 0.407 4.747 4.340 -0.001 0.000 0.289 114 L C 0.055 176.896 176.870 -0.048 0.000 1.044 114 L CA -0.408 54.422 54.840 -0.017 0.000 0.807 114 L CB 1.027 43.082 42.059 -0.007 0.000 1.192 114 L HN 0.584 nan 8.230 nan 0.000 0.425 115 E N 5.286 125.448 120.200 -0.065 0.000 2.081 115 E HA 0.283 4.633 4.350 -0.001 0.000 0.276 115 E C -1.014 175.523 176.600 -0.106 0.000 0.950 115 E CA -0.760 55.598 56.400 -0.070 0.000 0.776 115 E CB 0.919 30.588 29.700 -0.052 0.000 1.094 115 E HN 0.355 nan 8.360 nan 0.000 0.402 116 I N 5.017 125.507 120.570 -0.133 0.000 2.336 116 I HA 0.163 4.332 4.170 -0.001 0.000 0.292 116 I C 0.918 176.973 176.117 -0.105 0.000 0.991 116 I CA -0.343 60.840 61.300 -0.195 0.000 1.227 116 I CB 1.361 39.108 38.000 -0.421 0.000 1.366 116 I HN 0.624 nan 8.210 nan 0.000 0.466 117 K N 2.086 122.436 120.400 -0.084 0.000 2.323 117 K HA 0.069 4.389 4.320 -0.001 0.000 0.197 117 K C 0.026 176.610 176.600 -0.026 0.000 1.043 117 K CA -0.003 56.257 56.287 -0.044 0.000 0.997 117 K CB 0.320 32.798 32.500 -0.037 0.000 0.807 117 K HN 0.567 nan 8.250 nan 0.000 0.497 118 D N 1.844 122.224 120.400 -0.034 0.000 2.382 118 D HA -0.017 4.623 4.640 -0.001 0.000 0.240 118 D C 0.323 176.641 176.300 0.030 0.000 1.146 118 D CA 0.236 54.236 54.000 0.001 0.000 0.897 118 D CB 1.067 41.881 40.800 0.024 0.000 1.197 118 D HN 0.093 nan 8.370 nan 0.000 0.432 119 S N 0.010 115.738 115.700 0.047 0.000 2.596 119 S HA -0.016 4.453 4.470 -0.001 0.000 0.260 119 S C 1.185 175.857 174.600 0.120 0.000 1.336 119 S CA -0.527 57.720 58.200 0.078 0.000 0.993 119 S CB 1.322 64.553 63.200 0.052 0.000 0.923 119 S HN 0.587 nan 8.310 nan 0.000 0.567 120 E N 0.932 121.242 120.200 0.183 0.000 2.077 120 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 120 E C 1.991 178.642 176.600 0.086 0.000 0.989 120 E CA 1.381 57.916 56.400 0.225 0.000 0.800 120 E CB -0.190 29.703 29.700 0.322 0.000 0.746 120 E HN 0.765 nan 8.360 nan 0.000 0.452 121 K N 0.168 120.602 120.400 0.057 0.000 2.032 121 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 121 K C 2.049 178.636 176.600 -0.022 0.000 1.048 121 K CA 1.665 57.958 56.287 0.009 0.000 0.927 121 K CB -0.051 32.456 32.500 0.011 0.000 0.712 121 K HN 0.072 nan 8.250 nan 0.000 0.441 122 V N 1.000 120.913 119.914 -0.002 0.000 2.270 122 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 122 V C 2.110 178.182 176.094 -0.037 0.000 1.043 122 V CA 1.871 64.160 62.300 -0.018 0.000 1.014 122 V CB -0.636 31.190 31.823 0.005 0.000 0.645 122 V HN 0.351 nan 8.190 nan 0.000 0.447 123 F N 0.907 120.752 119.950 -0.175 0.000 2.046 123 F HA -0.256 4.270 4.527 -0.001 0.000 0.297 123 F C 2.431 178.068 175.800 -0.271 0.000 1.123 123 F CA 2.041 59.885 58.000 -0.261 0.000 1.199 123 F CB -0.912 37.834 39.000 -0.424 0.000 0.972 123 F HN 0.153 nan 8.300 nan 0.000 0.474 124 c N 0.928 119.261 118.600 -0.445 0.000 2.419 124 c HA -0.016 4.554 4.570 -0.001 0.000 0.283 124 c C 3.046 176.919 174.090 -0.361 0.000 1.373 124 c CA 0.947 56.982 56.329 -0.490 0.000 1.781 124 c CB -2.051 40.312 42.510 -0.245 0.000 1.886 124 c HN 0.755 nan 8.230 nan 0.000 0.520 125 G N 0.474 109.123 108.800 -0.252 0.000 2.408 125 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 125 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 125 G C 1.745 176.500 174.900 -0.241 0.000 1.150 125 G CA 0.530 45.513 45.100 -0.195 0.000 0.776 125 G HN 0.589 nan 8.290 nan 0.000 0.542 126 K N -0.218 120.002 120.400 -0.300 0.000 2.103 126 K HA 0.096 4.416 4.320 -0.001 0.000 0.204 126 K C 2.357 178.693 176.600 -0.440 0.000 1.052 126 K CA 0.438 56.534 56.287 -0.318 0.000 0.945 126 K CB -0.066 32.265 32.500 -0.282 0.000 0.722 126 K HN 0.185 nan 8.250 nan 0.000 0.443 127 I N 1.599 121.830 120.570 -0.565 0.000 2.252 127 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 127 I C 2.255 178.091 176.117 -0.467 0.000 1.102 127 I CA 1.293 62.212 61.300 -0.635 0.000 1.385 127 I CB -0.863 36.757 38.000 -0.634 0.000 1.064 127 I HN 0.071 nan 8.210 nan 0.000 0.414 128 K N 2.019 122.220 120.400 -0.331 0.000 2.103 128 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 128 K C 1.773 178.250 176.600 -0.206 0.000 1.048 128 K CA 1.527 57.683 56.287 -0.217 0.000 0.930 128 K CB -0.137 32.259 32.500 -0.174 0.000 0.716 128 K HN 0.025 nan 8.250 nan 0.000 0.444 129 K N 0.442 120.698 120.400 -0.240 0.000 2.515 129 K HA 0.006 4.325 4.320 -0.001 0.000 0.196 129 K C 1.513 177.974 176.600 -0.232 0.000 1.038 129 K CA 0.685 56.851 56.287 -0.201 0.000 0.967 129 K CB -0.052 32.337 32.500 -0.185 0.000 0.780 129 K HN 0.296 nan 8.250 nan 0.000 0.483 130 L N 0.463 121.465 121.223 -0.369 0.000 2.592 130 L HA 0.066 4.406 4.340 -0.001 0.000 0.227 130 L C 2.388 179.140 176.870 -0.197 0.000 1.127 130 L CA 0.092 54.657 54.840 -0.458 0.000 0.884 130 L CB -0.183 41.161 42.059 -1.193 0.000 1.065 130 L HN 0.207 nan 8.230 nan 0.000 0.457 131 Q N 1.137 120.886 119.800 -0.086 0.000 2.152 131 Q HA -0.216 4.124 4.340 -0.001 0.000 0.206 131 Q C 0.740 176.746 176.000 0.010 0.000 0.985 131 Q CA 1.532 57.375 55.803 0.067 0.000 0.863 131 Q CB 0.195 28.961 28.738 0.046 0.000 0.904 131 Q HN 0.517 nan 8.270 nan 0.000 0.422 132 N N 1.138 119.822 118.700 -0.028 0.000 2.275 132 N HA 0.033 4.772 4.740 -0.001 0.000 0.236 132 N C -1.089 174.413 175.510 -0.014 0.000 1.154 132 N CA 0.048 53.077 53.050 -0.035 0.000 0.866 132 N CB 0.499 38.972 38.487 -0.024 0.000 1.093 132 N HN 0.202 nan 8.380 nan 0.000 0.515 133 D N 0.728 121.137 120.400 0.015 0.000 2.316 133 D HA 0.260 4.899 4.640 -0.001 0.000 0.245 133 D C 0.967 177.339 176.300 0.121 0.000 1.171 133 D CA -0.309 53.741 54.000 0.084 0.000 0.856 133 D CB 1.570 42.441 40.800 0.118 0.000 1.090 133 D HN 0.119 nan 8.370 nan 0.000 0.476 134 A N 4.094 126.969 122.820 0.091 0.000 1.940 134 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 134 A C 2.046 179.709 177.584 0.132 0.000 1.176 134 A CA 1.893 53.980 52.037 0.083 0.000 0.631 134 A CB -0.390 18.648 19.000 0.064 0.000 0.814 134 A HN 0.652 nan 8.150 nan 0.000 0.446 135 A N -1.495 121.439 122.820 0.189 0.000 1.929 135 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 135 A C 2.089 179.919 177.584 0.409 0.000 1.176 135 A CA 1.146 53.310 52.037 0.212 0.000 0.628 135 A CB -0.792 18.277 19.000 0.115 0.000 0.816 135 A HN 0.860 nan 8.150 nan 0.000 0.444 136 W N 1.021 122.503 121.300 0.304 0.000 2.379 136 W HA -0.166 4.493 4.660 -0.001 0.000 0.307 136 W C 2.174 178.749 176.519 0.094 0.000 1.200 136 W CA 1.554 59.011 57.345 0.187 0.000 1.297 136 W CB -0.223 29.198 29.460 -0.066 0.000 1.140 136 W HN 0.311 nan 8.180 nan 0.000 0.507 137 R N 0.442 120.986 120.500 0.074 0.000 2.091 137 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 137 R C 2.359 178.783 176.300 0.208 0.000 1.136 137 R CA 1.914 57.987 56.100 -0.045 0.000 0.959 137 R CB -0.646 29.534 30.300 -0.200 0.000 0.856 137 R HN 0.148 nan 8.270 nan 0.000 0.437 138 K N 0.787 121.277 120.400 0.150 0.000 2.057 138 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 138 K C 2.093 178.716 176.600 0.038 0.000 1.049 138 K CA 1.401 57.754 56.287 0.111 0.000 0.931 138 K CB -0.102 32.419 32.500 0.035 0.000 0.714 138 K HN 0.149 nan 8.250 nan 0.000 0.440 139 A N 1.212 124.040 122.820 0.013 0.000 1.933 139 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 139 A C 2.092 179.602 177.584 -0.123 0.000 1.175 139 A CA 1.788 53.795 52.037 -0.049 0.000 0.628 139 A CB -0.529 18.481 19.000 0.017 0.000 0.814 139 A HN 0.505 nan 8.150 nan 0.000 0.444 140 M N -1.505 117.964 119.600 -0.218 0.000 2.086 140 M HA -0.121 4.358 4.480 -0.001 0.000 0.261 140 M C 1.757 178.073 176.300 0.026 0.000 1.067 140 M CA 1.701 56.892 55.300 -0.181 0.000 1.116 140 M CB -0.534 31.939 32.600 -0.213 0.000 1.348 140 M HN 0.539 nan 8.290 nan 0.000 0.407 141 W N 0.211 121.610 121.300 0.165 0.000 2.436 141 W HA -0.033 4.626 4.660 -0.001 0.000 0.284 141 W C 2.452 179.026 176.519 0.091 0.000 1.225 141 W CA 1.439 58.898 57.345 0.191 0.000 1.271 141 W CB -0.275 29.295 29.460 0.183 0.000 1.114 141 W HN 0.349 nan 8.180 nan 0.000 0.559 142 E N -0.372 119.875 120.200 0.079 0.000 2.072 142 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 142 E C 1.850 178.519 176.600 0.116 0.000 0.985 142 E CA 1.926 58.264 56.400 -0.102 0.000 0.801 142 E CB -0.072 29.445 29.700 -0.305 0.000 0.750 142 E HN 0.078 nan 8.360 nan 0.000 0.452 143 T N 0.801 115.392 114.554 0.061 0.000 2.812 143 T HA -0.118 4.231 4.350 -0.001 0.000 0.264 143 T C 1.383 175.978 174.700 -0.175 0.000 1.042 143 T CA 0.787 62.904 62.100 0.028 0.000 1.140 143 T CB -0.384 68.559 68.868 0.125 0.000 0.870 143 T HN 0.189 nan 8.240 nan 0.000 0.445 144 F N 1.393 120.988 119.950 -0.591 0.000 2.120 144 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 144 F C 2.120 177.726 175.800 -0.324 0.000 1.095 144 F CA 0.570 57.989 58.000 -0.968 0.000 1.249 144 F CB -1.084 37.489 39.000 -0.711 0.000 0.995 144 F HN 0.215 nan 8.300 nan 0.000 0.480 145 Y N 1.350 121.647 120.300 -0.004 0.000 2.114 145 Y HA -0.251 4.298 4.550 -0.001 0.000 0.284 145 Y C 2.380 178.302 175.900 0.036 0.000 1.143 145 Y CA 2.294 60.420 58.100 0.044 0.000 1.135 145 Y CB -0.768 37.859 38.460 0.278 0.000 0.980 145 Y HN 0.005 nan 8.280 nan 0.000 0.499 146 N N -0.207 118.550 118.700 0.096 0.000 2.166 146 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 146 N C 1.892 177.314 175.510 -0.147 0.000 1.019 146 N CA 1.690 54.728 53.050 -0.020 0.000 0.856 146 N CB -0.466 38.063 38.487 0.070 0.000 0.993 146 N HN 0.324 nan 8.380 nan 0.000 0.426 147 V N -0.423 119.349 119.914 -0.237 0.000 2.346 147 V HA -0.116 4.003 4.120 -0.001 0.000 0.244 147 V C 1.262 177.036 176.094 -0.533 0.000 1.037 147 V CA 1.489 63.515 62.300 -0.457 0.000 1.029 147 V CB -0.357 31.064 31.823 -0.670 0.000 0.663 147 V HN 0.197 nan 8.190 nan 0.000 0.454 148 Y N -1.979 118.307 120.300 -0.023 0.000 2.723 148 Y HA 0.365 4.915 4.550 -0.001 0.000 0.272 148 Y C 1.926 177.822 175.900 -0.007 0.000 1.142 148 Y CA -0.544 57.580 58.100 0.039 0.000 1.217 148 Y CB -0.177 38.390 38.460 0.179 0.000 1.391 148 Y HN 0.019 nan 8.280 nan 0.000 0.479 149 I N 0.146 120.729 120.570 0.021 0.000 2.252 149 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 149 I C 2.642 178.657 176.117 -0.169 0.000 1.102 149 I CA 1.309 62.584 61.300 -0.041 0.000 1.385 149 I CB -0.308 37.664 38.000 -0.047 0.000 1.064 149 I HN 0.106 nan 8.210 nan 0.000 0.414 150 R N 0.565 120.707 120.500 -0.597 0.000 2.091 150 R HA -0.253 4.086 4.340 -0.001 0.000 0.238 150 R C 2.496 178.690 176.300 -0.176 0.000 1.136 150 R CA 2.014 57.727 56.100 -0.645 0.000 0.959 150 R CB -0.551 29.221 30.300 -0.881 0.000 0.856 150 R HN 0.351 nan 8.270 nan 0.000 0.437 151 Y N 1.014 121.208 120.300 -0.177 0.000 2.200 151 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 151 Y C 2.478 178.355 175.900 -0.037 0.000 1.137 151 Y CA 2.012 60.062 58.100 -0.084 0.000 1.163 151 Y CB -0.277 38.150 38.460 -0.054 0.000 0.988 151 Y HN 0.034 nan 8.280 nan 0.000 0.518 152 S N -0.548 115.185 115.700 0.055 0.000 2.359 152 S HA -0.208 4.262 4.470 -0.001 0.000 0.224 152 S C 2.121 176.762 174.600 0.068 0.000 1.035 152 S CA 1.589 59.836 58.200 0.079 0.000 1.018 152 S CB -0.809 62.504 63.200 0.189 0.000 0.876 152 S HN 0.326 nan 8.310 nan 0.000 0.448 153 V N 1.980 121.914 119.914 0.033 0.000 2.343 153 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 153 V C 2.298 178.367 176.094 -0.042 0.000 1.051 153 V CA 1.735 64.048 62.300 0.022 0.000 1.036 153 V CB -0.739 31.121 31.823 0.061 0.000 0.654 153 V HN 0.503 nan 8.190 nan 0.000 0.451 154 E N -0.531 119.602 120.200 -0.112 0.000 2.110 154 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 154 E C 2.376 178.852 176.600 -0.207 0.000 0.988 154 E CA 1.053 57.358 56.400 -0.157 0.000 0.804 154 E CB -0.155 29.433 29.700 -0.186 0.000 0.745 154 E HN 0.545 nan 8.360 nan 0.000 0.458 155 Q N 0.085 119.712 119.800 -0.289 0.000 2.119 155 Q HA -0.088 4.252 4.340 -0.001 0.000 0.201 155 Q C 2.149 178.114 176.000 -0.058 0.000 0.972 155 Q CA 1.310 56.948 55.803 -0.275 0.000 0.847 155 Q CB -0.267 28.192 28.738 -0.466 0.000 0.903 155 Q HN 0.266 nan 8.270 nan 0.000 0.433 156 A N 1.085 123.961 122.820 0.094 0.000 1.873 156 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 156 A C 2.189 179.715 177.584 -0.096 0.000 1.186 156 A CA 1.140 53.228 52.037 0.086 0.000 0.616 156 A CB -0.409 18.596 19.000 0.009 0.000 0.823 156 A HN 0.218 nan 8.150 nan 0.000 0.442 157 R N -0.729 119.711 120.500 -0.100 0.000 2.096 157 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 157 R C 2.529 178.715 176.300 -0.189 0.000 1.127 157 R CA 1.589 57.611 56.100 -0.129 0.000 0.968 157 R CB -0.318 29.926 30.300 -0.092 0.000 0.861 157 R HN 0.802 nan 8.270 nan 0.000 0.440 158 Q N 0.864 120.544 119.800 -0.199 0.000 2.181 158 Q HA -0.172 4.168 4.340 -0.001 0.000 0.205 158 Q C 1.329 177.142 176.000 -0.312 0.000 0.980 158 Q CA 1.534 57.207 55.803 -0.216 0.000 0.862 158 Q CB 0.153 28.771 28.738 -0.200 0.000 0.905 158 Q HN 0.263 nan 8.270 nan 0.000 0.429 159 R N -1.335 118.882 120.500 -0.471 0.000 2.334 159 R HA 0.163 4.503 4.340 -0.001 0.000 0.216 159 R C 0.720 176.415 176.300 -1.008 0.000 0.905 159 R CA 0.471 56.082 56.100 -0.815 0.000 1.064 159 R CB 0.704 30.288 30.300 -1.193 0.000 1.046 159 R HN 0.395 nan 8.270 nan 0.000 0.508 160 G N 1.141 109.593 108.800 -0.581 0.000 2.160 160 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 160 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 160 G C -0.371 174.418 174.900 -0.186 0.000 1.022 160 G CA -0.226 44.661 45.100 -0.355 0.000 0.741 160 G HN 0.142 nan 8.290 nan 0.000 0.508 161 F N 0.543 120.391 119.950 -0.169 0.000 2.458 161 F HA 0.695 5.221 4.527 -0.001 0.000 0.336 161 F C 1.117 176.813 175.800 -0.175 0.000 1.114 161 F CA -0.972 56.915 58.000 -0.188 0.000 0.987 161 F CB 2.070 40.912 39.000 -0.264 0.000 1.130 161 F HN 0.191 nan 8.300 nan 0.000 0.458 162 T N -2.825 111.747 114.554 0.030 0.000 3.262 162 T HA 0.164 4.514 4.350 -0.001 0.000 0.300 162 T C 0.306 174.953 174.700 -0.087 0.000 0.959 162 T CA -0.095 61.978 62.100 -0.044 0.000 0.936 162 T CB -0.472 68.373 68.868 -0.039 0.000 1.169 162 T HN 0.468 nan 8.240 nan 0.000 0.532 163 S N 0.778 116.412 115.700 -0.110 0.000 2.593 163 S HA 0.666 5.136 4.470 -0.001 0.000 0.269 163 S C 1.813 176.311 174.600 -0.171 0.000 1.334 163 S CA -0.156 57.966 58.200 -0.131 0.000 1.015 163 S CB 1.103 64.224 63.200 -0.131 0.000 0.912 163 S HN 0.518 nan 8.310 nan 0.000 0.541 164 A N 2.044 124.769 122.820 -0.158 0.000 1.930 164 A HA 0.040 4.360 4.320 -0.001 0.000 0.217 164 A C 2.125 179.630 177.584 -0.133 0.000 1.175 164 A CA 1.442 53.358 52.037 -0.201 0.000 0.627 164 A CB -1.127 17.764 19.000 -0.181 0.000 0.815 164 A HN 0.807 nan 8.150 nan 0.000 0.443 165 V N -0.510 119.372 119.914 -0.053 0.000 2.358 165 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 165 V C 2.738 178.776 176.094 -0.092 0.000 1.047 165 V CA 2.398 64.752 62.300 0.090 0.000 1.035 165 V CB -1.011 30.882 31.823 0.117 0.000 0.658 165 V HN 0.596 nan 8.190 nan 0.000 0.452 166 T N 0.283 114.672 114.554 -0.275 0.000 2.708 166 T HA -0.116 4.234 4.350 -0.001 0.000 0.266 166 T C 1.830 176.080 174.700 -0.750 0.000 1.037 166 T CA 1.775 63.520 62.100 -0.591 0.000 1.146 166 T CB -0.248 68.255 68.868 -0.609 0.000 0.865 166 T HN 0.320 nan 8.240 nan 0.000 0.435 167 I N 1.046 121.337 120.570 -0.466 0.000 2.226 167 I HA -0.111 4.058 4.170 -0.001 0.000 0.245 167 I C 2.871 178.812 176.117 -0.293 0.000 1.100 167 I CA 1.323 62.429 61.300 -0.323 0.000 1.374 167 I CB -0.672 37.188 38.000 -0.235 0.000 1.057 167 I HN 0.318 nan 8.210 nan 0.000 0.413 168 G N -0.559 108.033 108.800 -0.346 0.000 2.418 168 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 168 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 168 G C 1.776 176.114 174.900 -0.936 0.000 1.158 168 G CA 1.023 45.893 45.100 -0.383 0.000 0.771 168 G HN 0.382 nan 8.290 nan 0.000 0.545 169 S N -0.397 114.616 115.700 -1.145 0.000 2.368 169 S HA -0.051 4.419 4.470 -0.001 0.000 0.225 169 S C 2.138 176.569 174.600 -0.282 0.000 1.030 169 S CA 0.944 58.474 58.200 -1.117 0.000 0.999 169 S CB -0.357 62.609 63.200 -0.391 0.000 0.844 169 S HN 0.193 nan 8.310 nan 0.000 0.459 170 F N 1.635 121.387 119.950 -0.331 0.000 2.134 170 F HA -0.004 4.523 4.527 -0.001 0.000 0.299 170 F C 2.535 178.275 175.800 -0.099 0.000 1.097 170 F CA 0.325 58.212 58.000 -0.188 0.000 1.264 170 F CB -1.408 37.471 39.000 -0.201 0.000 1.001 170 F HN 0.069 nan 8.300 nan 0.000 0.479 171 V N 0.154 120.115 119.914 0.080 0.000 2.343 171 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 171 V C 2.109 178.226 176.094 0.038 0.000 1.051 171 V CA 2.220 64.577 62.300 0.096 0.000 1.036 171 V CB -0.712 31.200 31.823 0.148 0.000 0.654 171 V HN 0.195 nan 8.190 nan 0.000 0.451 172 D N -0.370 119.998 120.400 -0.052 0.000 2.144 172 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 172 D C 2.132 178.413 176.300 -0.031 0.000 0.984 172 D CA 1.806 55.799 54.000 -0.012 0.000 0.834 172 D CB -0.013 40.756 40.800 -0.052 0.000 0.955 172 D HN 0.423 nan 8.370 nan 0.000 0.465 173 T N -0.571 113.976 114.554 -0.012 0.000 2.737 173 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 173 T C 1.960 176.627 174.700 -0.055 0.000 1.038 173 T CA 1.295 63.401 62.100 0.009 0.000 1.144 173 T CB -0.470 68.508 68.868 0.183 0.000 0.866 173 T HN 0.249 nan 8.240 nan 0.000 0.434 174 A N 1.317 124.118 122.820 -0.033 0.000 1.877 174 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 174 A C 2.298 179.646 177.584 -0.393 0.000 1.186 174 A CA 1.272 53.269 52.037 -0.068 0.000 0.620 174 A CB -0.934 18.134 19.000 0.113 0.000 0.822 174 A HN 0.484 nan 8.150 nan 0.000 0.443 175 L N -0.403 120.459 121.223 -0.603 0.000 2.046 175 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 175 L C 2.286 178.936 176.870 -0.368 0.000 1.077 175 L CA 2.363 56.664 54.840 -0.899 0.000 0.747 175 L CB -0.300 41.516 42.059 -0.405 0.000 0.896 175 L HN 0.518 nan 8.230 nan 0.000 0.432 176 N N -0.655 117.931 118.700 -0.190 0.000 2.207 176 N HA -0.153 4.586 4.740 -0.001 0.000 0.182 176 N C 1.592 177.034 175.510 -0.114 0.000 1.020 176 N CA 1.430 54.429 53.050 -0.084 0.000 0.858 176 N CB 0.161 38.621 38.487 -0.044 0.000 0.991 176 N HN 0.455 nan 8.380 nan 0.000 0.427 177 Q N -1.189 118.469 119.800 -0.237 0.000 2.246 177 Q HA 0.376 4.715 4.340 -0.001 0.000 0.222 177 Q C -0.312 175.587 176.000 -0.168 0.000 0.851 177 Q CA 0.122 55.670 55.803 -0.424 0.000 0.945 177 Q CB 1.398 29.733 28.738 -0.672 0.000 1.122 177 Q HN 0.308 nan 8.270 nan 0.000 0.508 178 G N 0.416 109.179 108.800 -0.061 0.000 2.697 178 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.686 178 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.686 178 G C 0.160 175.074 174.900 0.022 0.000 1.179 178 G CA -0.458 44.669 45.100 0.045 0.000 0.765 178 G HN 0.147 nan 8.290 nan 0.000 0.649 179 A N 0.777 123.628 122.820 0.052 0.000 1.855 179 A HA 0.568 4.888 4.320 -0.001 0.000 0.213 179 A C 1.765 179.199 177.584 -0.249 0.000 1.195 179 A CA 2.727 54.710 52.037 -0.090 0.000 0.610 179 A CB -0.356 18.513 19.000 -0.218 0.000 0.837 179 A HN 2.531 nan 8.150 nan 0.000 0.444 180 T N -5.641 108.759 114.554 -0.256 0.000 2.901 180 T HA 0.662 5.011 4.350 -0.001 0.000 0.293 180 T C 0.316 174.958 174.700 -0.096 0.000 1.084 180 T CA 0.252 62.230 62.100 -0.205 0.000 1.008 180 T CB 1.571 70.266 68.868 -0.288 0.000 1.170 180 T HN 1.922 nan 8.240 nan 0.000 0.509 181 G N 0.275 109.041 108.800 -0.057 0.000 2.436 181 G HA2 0.331 4.290 3.960 -0.001 0.000 0.205 181 G HA3 0.331 4.290 3.960 -0.001 0.000 0.205 181 G C 0.358 175.253 174.900 -0.007 0.000 1.188 181 G CA 0.130 45.212 45.100 -0.029 0.000 1.267 181 G HN 1.460 nan 8.290 nan 0.000 0.536 182 G N -0.208 108.596 108.800 0.006 0.000 2.712 182 G HA2 0.486 4.446 3.960 -0.001 0.000 0.258 182 G HA3 0.486 4.446 3.960 -0.001 0.000 0.258 182 G C 1.562 176.472 174.900 0.017 0.000 1.241 182 G CA 1.409 46.520 45.100 0.018 0.000 0.923 182 G HN 1.948 nan 8.290 nan 0.000 0.548 183 S N -1.249 114.464 115.700 0.021 0.000 2.507 183 S HA -0.076 4.393 4.470 -0.001 0.000 0.235 183 S C 1.109 175.714 174.600 0.008 0.000 0.988 183 S CA 1.533 59.742 58.200 0.016 0.000 0.944 183 S CB 0.060 63.270 63.200 0.016 0.000 0.762 183 S HN 0.444 nan 8.310 nan 0.000 0.526 184 D N 1.914 122.323 120.400 0.016 0.000 2.339 184 D HA 0.132 4.771 4.640 -0.001 0.000 0.217 184 D C 1.147 177.387 176.300 -0.099 0.000 1.050 184 D CA 0.627 54.615 54.000 -0.019 0.000 0.856 184 D CB 0.247 41.093 40.800 0.076 0.000 0.922 184 D HN 0.693 nan 8.370 nan 0.000 0.518 185 T N -1.550 112.973 114.554 -0.052 0.000 2.770 185 T HA 0.119 4.469 4.350 -0.001 0.000 0.281 185 T C 1.421 176.111 174.700 -0.016 0.000 0.981 185 T CA -0.731 61.334 62.100 -0.057 0.000 0.955 185 T CB 1.076 69.926 68.868 -0.030 0.000 1.060 185 T HN -0.142 nan 8.240 nan 0.000 0.531 186 L N 0.435 121.669 121.223 0.018 0.000 2.012 186 L HA -0.075 4.264 4.340 -0.001 0.000 0.210 186 L C 2.885 179.803 176.870 0.079 0.000 1.073 186 L CA 2.131 57.015 54.840 0.074 0.000 0.748 186 L CB -1.287 40.825 42.059 0.089 0.000 0.891 186 L HN 0.952 nan 8.230 nan 0.000 0.431 187 Q N -0.865 119.000 119.800 0.109 0.000 2.096 187 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 187 Q C 2.033 178.073 176.000 0.066 0.000 0.982 187 Q CA 1.932 57.806 55.803 0.119 0.000 0.850 187 Q CB -0.526 28.280 28.738 0.112 0.000 0.901 187 Q HN 0.645 nan 8.270 nan 0.000 0.422 188 G N 0.826 109.652 108.800 0.042 0.000 2.402 188 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 188 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 188 G C 1.401 176.323 174.900 0.036 0.000 1.162 188 G CA 0.658 45.776 45.100 0.030 0.000 0.777 188 G HN 0.311 nan 8.290 nan 0.000 0.539 189 L N -0.057 121.191 121.223 0.042 0.000 2.046 189 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 189 L C 2.903 179.856 176.870 0.138 0.000 1.077 189 L CA 0.589 55.456 54.840 0.045 0.000 0.747 189 L CB -0.342 41.718 42.059 0.001 0.000 0.896 189 L HN 0.182 nan 8.230 nan 0.000 0.432 190 L N -0.519 120.814 121.223 0.183 0.000 2.083 190 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 190 L C 2.796 179.758 176.870 0.153 0.000 1.083 190 L CA 1.077 56.032 54.840 0.193 0.000 0.752 190 L CB -0.722 41.365 42.059 0.046 0.000 0.899 190 L HN 0.250 nan 8.230 nan 0.000 0.433 191 A N 0.850 123.725 122.820 0.092 0.000 2.070 191 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 191 A C 2.057 179.679 177.584 0.064 0.000 1.159 191 A CA 1.558 53.637 52.037 0.070 0.000 0.656 191 A CB -0.462 18.566 19.000 0.046 0.000 0.800 191 A HN 0.614 nan 8.150 nan 0.000 0.453 192 R N -1.726 118.807 120.500 0.055 0.000 2.577 192 R HA 0.361 4.700 4.340 -0.001 0.000 0.344 192 R C 0.206 176.512 176.300 0.009 0.000 1.037 192 R CA 0.586 56.703 56.100 0.028 0.000 1.102 192 R CB -0.079 30.225 30.300 0.007 0.000 1.313 192 R HN 0.132 nan 8.270 nan 0.000 0.561 193 S N 0.578 116.292 115.700 0.024 0.000 2.556 193 S HA 0.284 4.753 4.470 -0.001 0.000 0.216 193 S C 0.824 175.378 174.600 -0.076 0.000 0.970 193 S CA 0.337 58.478 58.200 -0.098 0.000 0.912 193 S CB 0.742 63.798 63.200 -0.241 0.000 0.790 193 S HN 0.785 nan 8.310 nan 0.000 0.504 194 G N 1.779 110.623 108.800 0.072 0.000 2.627 194 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.214 194 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.214 194 G C 0.038 175.099 174.900 0.268 0.000 1.331 194 G CA -0.208 44.968 45.100 0.126 0.000 0.891 194 G HN 0.853 nan 8.290 nan 0.000 0.539 195 S N -1.659 114.179 115.700 0.230 0.000 2.941 195 S HA 0.614 5.084 4.470 -0.001 0.000 0.251 195 S C 0.408 175.130 174.600 0.204 0.000 1.029 195 S CA 1.065 59.391 58.200 0.211 0.000 1.062 195 S CB 0.621 63.882 63.200 0.102 0.000 0.977 195 S HN 2.036 nan 8.310 nan 0.000 0.552 196 S N 2.105 117.991 115.700 0.310 0.000 2.549 196 S HA 0.242 4.712 4.470 -0.001 0.000 0.286 196 S C 1.277 176.044 174.600 0.279 0.000 1.314 196 S CA 0.232 58.588 58.200 0.259 0.000 1.062 196 S CB 0.543 63.904 63.200 0.268 0.000 0.865 196 S HN 0.703 nan 8.310 nan 0.000 0.498 197 S N 3.232 119.041 115.700 0.182 0.000 2.575 197 S HA 0.092 4.562 4.470 -0.001 0.000 0.215 197 S C 0.321 175.082 174.600 0.268 0.000 0.966 197 S CA -0.334 57.972 58.200 0.177 0.000 0.911 197 S CB -0.593 62.642 63.200 0.059 0.000 0.780 197 S HN 0.793 nan 8.310 nan 0.000 0.514 198 N N 1.580 120.403 118.700 0.206 0.000 2.414 198 N HA 0.183 4.922 4.740 -0.001 0.000 0.256 198 N C 0.821 176.337 175.510 0.009 0.000 1.029 198 N CA -0.321 52.793 53.050 0.107 0.000 0.948 198 N CB 0.862 39.387 38.487 0.064 0.000 1.102 198 N HN 0.306 nan 8.380 nan 0.000 0.496 199 E N 3.203 123.282 120.200 -0.203 0.000 2.118 199 E HA -0.296 4.053 4.350 -0.001 0.000 0.195 199 E C 1.480 177.836 176.600 -0.407 0.000 0.992 199 E CA 1.226 57.160 56.400 -0.777 0.000 0.804 199 E CB 0.195 29.463 29.700 -0.720 0.000 0.741 199 E HN 0.626 nan 8.360 nan 0.000 0.458 200 K N -0.388 119.897 120.400 -0.190 0.000 2.025 200 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 200 K C 2.026 178.592 176.600 -0.057 0.000 1.049 200 K CA 1.787 58.011 56.287 -0.106 0.000 0.933 200 K CB -0.073 32.392 32.500 -0.058 0.000 0.714 200 K HN 0.056 nan 8.250 nan 0.000 0.438 201 T N 0.874 115.417 114.554 -0.019 0.000 2.708 201 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 201 T C 1.418 176.135 174.700 0.027 0.000 1.037 201 T CA 1.472 63.582 62.100 0.016 0.000 1.146 201 T CB -0.409 68.488 68.868 0.049 0.000 0.865 201 T HN 0.293 nan 8.240 nan 0.000 0.435 202 F N 1.654 121.558 119.950 -0.076 0.000 2.095 202 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 202 F C 2.173 177.939 175.800 -0.056 0.000 1.104 202 F CA 1.256 59.239 58.000 -0.028 0.000 1.232 202 F CB -0.270 38.738 39.000 0.013 0.000 0.987 202 F HN -0.013 nan 8.300 nan 0.000 0.475 203 M N 0.123 119.697 119.600 -0.044 0.000 2.229 203 M HA -0.155 4.324 4.480 -0.001 0.000 0.264 203 M C 1.983 178.113 176.300 -0.284 0.000 1.063 203 M CA 1.298 56.473 55.300 -0.209 0.000 1.114 203 M CB -1.079 31.375 32.600 -0.244 0.000 1.387 203 M HN 0.067 nan 8.290 nan 0.000 0.420 204 K N 0.487 120.818 120.400 -0.114 0.000 2.057 204 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 204 K C 1.673 178.238 176.600 -0.057 0.000 1.050 204 K CA 1.036 57.309 56.287 -0.023 0.000 0.935 204 K CB -0.598 31.901 32.500 -0.002 0.000 0.715 204 K HN 0.367 nan 8.250 nan 0.000 0.439 205 N N 0.639 119.264 118.700 -0.124 0.000 2.142 205 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 205 N C 1.705 177.109 175.510 -0.176 0.000 1.023 205 N CA 0.713 53.674 53.050 -0.148 0.000 0.852 205 N CB -0.505 37.872 38.487 -0.183 0.000 0.998 205 N HN 0.115 nan 8.380 nan 0.000 0.424 206 F N 1.791 121.483 119.950 -0.429 0.000 2.095 206 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 206 F C 2.225 177.945 175.800 -0.134 0.000 1.104 206 F CA 1.716 59.508 58.000 -0.347 0.000 1.232 206 F CB -0.632 38.142 39.000 -0.375 0.000 0.987 206 F HN 0.171 nan 8.300 nan 0.000 0.475 207 H N -0.656 118.359 119.070 -0.091 0.000 2.387 207 H HA -0.094 4.461 4.556 -0.001 0.000 0.299 207 H C 2.361 177.580 175.328 -0.182 0.000 1.099 207 H CA 0.751 56.709 56.048 -0.150 0.000 1.315 207 H CB -0.278 29.498 29.762 0.024 0.000 1.380 207 H HN 0.403 nan 8.280 nan 0.000 0.513 208 A N 1.350 124.157 122.820 -0.023 0.000 1.902 208 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 208 A C 2.119 179.638 177.584 -0.108 0.000 1.181 208 A CA 1.292 53.297 52.037 -0.054 0.000 0.623 208 A CB -0.094 18.878 19.000 -0.046 0.000 0.818 208 A HN 0.153 nan 8.150 nan 0.000 0.443 209 K N -0.389 119.911 120.400 -0.166 0.000 2.097 209 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 209 K C 2.124 178.591 176.600 -0.222 0.000 1.049 209 K CA 1.435 57.613 56.287 -0.181 0.000 0.933 209 K CB -0.405 31.979 32.500 -0.193 0.000 0.717 209 K HN 0.570 nan 8.250 nan 0.000 0.442 210 R N 0.693 120.985 120.500 -0.346 0.000 2.092 210 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 210 R C 1.822 178.022 176.300 -0.166 0.000 1.119 210 R CA 1.569 57.476 56.100 -0.322 0.000 0.970 210 R CB -0.143 29.884 30.300 -0.455 0.000 0.864 210 R HN 0.075 nan 8.270 nan 0.000 0.440 211 T N 1.604 116.082 114.554 -0.127 0.000 2.849 211 T HA -0.102 4.247 4.350 -0.001 0.000 0.270 211 T C 1.672 176.337 174.700 -0.060 0.000 1.066 211 T CA 1.030 63.082 62.100 -0.081 0.000 1.130 211 T CB -0.059 68.769 68.868 -0.068 0.000 0.864 211 T HN 0.220 nan 8.240 nan 0.000 0.481 212 L N 1.008 122.193 121.223 -0.064 0.000 2.141 212 L HA -0.025 4.315 4.340 -0.001 0.000 0.209 212 L C 2.434 179.294 176.870 -0.016 0.000 1.094 212 L CA 0.983 55.799 54.840 -0.040 0.000 0.763 212 L CB -0.501 41.531 42.059 -0.045 0.000 0.908 212 L HN 0.294 nan 8.230 nan 0.000 0.437 213 V N -6.392 113.514 119.914 -0.014 0.000 3.604 213 V HA 0.120 4.240 4.120 -0.001 0.000 0.277 213 V C 1.926 178.089 176.094 0.114 0.000 1.399 213 V CA 0.121 62.451 62.300 0.050 0.000 1.034 213 V CB 0.379 32.234 31.823 0.053 0.000 0.824 213 V HN 0.063 nan 8.190 nan 0.000 0.439 214 V N 1.468 121.406 119.914 0.040 0.000 2.568 214 V HA -0.187 3.932 4.120 -0.001 0.000 0.253 214 V C 1.824 177.996 176.094 0.130 0.000 1.072 214 V CA 2.729 65.068 62.300 0.065 0.000 1.084 214 V CB -0.391 31.424 31.823 -0.013 0.000 0.676 214 V HN 0.646 nan 8.190 nan 0.000 0.469 215 D N -0.254 120.193 120.400 0.078 0.000 2.325 215 D HA 0.103 4.742 4.640 -0.001 0.000 0.225 215 D C 0.677 177.005 176.300 0.046 0.000 1.096 215 D CA 0.178 54.212 54.000 0.057 0.000 0.844 215 D CB 0.180 40.990 40.800 0.015 0.000 0.925 215 D HN 0.418 nan 8.370 nan 0.000 0.513 216 T N 0.905 115.506 114.554 0.077 0.000 2.913 216 T HA 0.023 4.372 4.350 -0.001 0.000 0.297 216 T C 0.518 175.113 174.700 -0.176 0.000 1.029 216 T CA -0.493 61.592 62.100 -0.024 0.000 1.104 216 T CB 1.373 70.243 68.868 0.004 0.000 0.964 216 T HN 0.031 nan 8.240 nan 0.000 0.532 217 N N 3.041 121.625 118.700 -0.194 0.000 2.492 217 N HA 0.050 4.789 4.740 -0.001 0.000 0.260 217 N C -1.724 173.498 175.510 -0.480 0.000 1.215 217 N CA -1.237 51.673 53.050 -0.234 0.000 0.923 217 N CB 1.058 39.463 38.487 -0.137 0.000 1.092 217 N HN 0.343 nan 8.380 nan 0.000 0.448 218 P HA 0.106 nan 4.420 nan 0.000 0.269 218 P C 0.278 177.506 177.300 -0.120 0.000 1.478 218 P CA 0.031 62.988 63.100 -0.237 0.000 1.045 218 P CB 0.056 31.673 31.700 -0.138 0.000 1.512 219 Y N 1.483 121.792 120.300 0.014 0.000 2.097 219 Y HA -0.098 4.452 4.550 -0.001 0.000 0.282 219 Y C 0.869 176.782 175.900 0.022 0.000 1.152 219 Y CA 0.776 58.885 58.100 0.015 0.000 1.136 219 Y CB -1.193 37.272 38.460 0.007 0.000 0.975 219 Y HN 0.116 nan 8.280 nan 0.000 0.498 220 N N -2.001 116.795 118.700 0.159 0.000 2.823 220 N HA 0.221 4.960 4.740 -0.001 0.000 0.251 220 N C -1.541 174.007 175.510 0.062 0.000 1.392 220 N CA -1.041 52.074 53.050 0.107 0.000 0.864 220 N CB 1.758 40.312 38.487 0.113 0.000 1.481 220 N HN -0.105 nan 8.380 nan 0.000 0.508 221 K N 1.285 121.722 120.400 0.061 0.000 2.248 221 K HA 0.438 4.758 4.320 -0.001 0.000 0.281 221 K C -2.595 174.032 176.600 0.045 0.000 1.054 221 K CA -1.679 54.634 56.287 0.044 0.000 0.903 221 K CB 0.656 33.186 32.500 0.049 0.000 1.077 221 K HN 0.243 nan 8.250 nan 0.000 0.474 222 P HA 0.020 nan 4.420 nan 0.000 0.269 222 P C -2.373 174.940 177.300 0.022 0.000 1.209 222 P CA -1.015 62.093 63.100 0.014 0.000 0.776 222 P CB 0.381 32.083 31.700 0.003 0.000 0.876 223 P HA 0.148 nan 4.420 nan 0.000 0.257 223 P C 0.067 177.321 177.300 -0.077 0.000 1.737 223 P CA -0.037 63.042 63.100 -0.036 0.000 1.130 223 P CB 0.051 31.719 31.700 -0.054 0.000 1.572 224 N N 1.081 119.785 118.700 0.007 0.000 2.149 224 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 224 N C 2.041 177.523 175.510 -0.047 0.000 1.019 224 N CA 1.885 54.964 53.050 0.049 0.000 0.857 224 N CB -0.972 37.637 38.487 0.203 0.000 0.997 224 N HN 0.271 nan 8.380 nan 0.000 0.426 225 G N 0.985 109.776 108.800 -0.014 0.000 2.402 225 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 225 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 225 G C 1.525 176.372 174.900 -0.089 0.000 1.162 225 G CA 0.719 45.812 45.100 -0.011 0.000 0.777 225 G HN 0.331 nan 8.290 nan 0.000 0.539 226 K N 0.348 120.672 120.400 -0.126 0.000 2.057 226 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 226 K C 2.261 178.694 176.600 -0.278 0.000 1.049 226 K CA 1.359 57.549 56.287 -0.161 0.000 0.931 226 K CB -0.145 32.271 32.500 -0.140 0.000 0.714 226 K HN 0.139 nan 8.250 nan 0.000 0.440 227 N N 1.063 119.480 118.700 -0.471 0.000 2.188 227 N HA -0.167 4.573 4.740 -0.001 0.000 0.184 227 N C 1.831 176.887 175.510 -0.757 0.000 1.018 227 N CA 1.347 53.858 53.050 -0.900 0.000 0.858 227 N CB -0.246 37.193 38.487 -1.746 0.000 0.989 227 N HN 0.417 nan 8.380 nan 0.000 0.426 228 R N 0.612 120.881 120.500 -0.385 0.000 2.092 228 R HA 0.022 4.361 4.340 -0.001 0.000 0.231 228 R C 1.666 178.014 176.300 0.081 0.000 1.119 228 R CA 1.120 57.219 56.100 -0.000 0.000 0.970 228 R CB -0.632 29.779 30.300 0.185 0.000 0.864 228 R HN -0.073 nan 8.270 nan 0.000 0.440 229 V N 1.790 121.704 119.914 0.001 0.000 2.453 229 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 229 V C 2.524 178.556 176.094 -0.103 0.000 1.048 229 V CA 2.078 64.386 62.300 0.013 0.000 1.049 229 V CB -0.569 31.215 31.823 -0.065 0.000 0.672 229 V HN 0.378 nan 8.190 nan 0.000 0.457 230 K N 0.093 120.391 120.400 -0.169 0.000 2.152 230 K HA -0.227 4.093 4.320 -0.001 0.000 0.206 230 K C 2.163 178.653 176.600 -0.183 0.000 1.048 230 K CA 1.502 57.677 56.287 -0.186 0.000 0.933 230 K CB -0.170 32.191 32.500 -0.230 0.000 0.721 230 K HN 0.536 nan 8.250 nan 0.000 0.447 231 Q N -0.790 118.882 119.800 -0.212 0.000 2.061 231 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 231 Q C 1.844 177.633 176.000 -0.351 0.000 0.984 231 Q CA 2.234 57.871 55.803 -0.277 0.000 0.846 231 Q CB -0.253 28.268 28.738 -0.361 0.000 0.902 231 Q HN 0.478 nan 8.270 nan 0.000 0.421 232 W N 0.563 121.768 121.300 -0.158 0.000 2.409 232 W HA -0.117 4.542 4.660 -0.001 0.000 0.299 232 W C 1.886 178.306 176.519 -0.165 0.000 1.203 232 W CA 0.730 57.977 57.345 -0.163 0.000 1.298 232 W CB -0.374 28.950 29.460 -0.228 0.000 1.127 232 W HN 0.202 nan 8.180 nan 0.000 0.528 233 D N -0.581 119.734 120.400 -0.143 0.000 2.178 233 D HA -0.146 4.494 4.640 -0.001 0.000 0.201 233 D C 1.982 178.308 176.300 0.042 0.000 0.980 233 D CA 1.717 55.735 54.000 0.030 0.000 0.842 233 D CB -0.159 40.632 40.800 -0.014 0.000 0.948 233 D HN -0.090 nan 8.370 nan 0.000 0.472 234 T N -0.138 114.400 114.554 -0.026 0.000 2.821 234 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 234 T C 1.993 176.685 174.700 -0.012 0.000 1.046 234 T CA 0.589 62.673 62.100 -0.027 0.000 1.139 234 T CB -0.150 68.684 68.868 -0.057 0.000 0.871 234 T HN 0.170 nan 8.240 nan 0.000 0.454 235 L N 0.575 121.790 121.223 -0.013 0.000 2.141 235 L HA -0.038 4.301 4.340 -0.001 0.000 0.209 235 L C 2.568 179.457 176.870 0.031 0.000 1.094 235 L CA 0.615 55.453 54.840 -0.004 0.000 0.763 235 L CB -0.536 41.511 42.059 -0.020 0.000 0.908 235 L HN 0.147 nan 8.230 nan 0.000 0.437 236 V N -0.377 119.582 119.914 0.075 0.000 2.307 236 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 236 V C 2.084 178.198 176.094 0.034 0.000 1.045 236 V CA 1.768 64.109 62.300 0.068 0.000 1.024 236 V CB -0.454 31.444 31.823 0.124 0.000 0.651 236 V HN 0.416 nan 8.190 nan 0.000 0.449 237 D N -0.005 120.416 120.400 0.035 0.000 2.149 237 D HA -0.172 4.468 4.640 -0.001 0.000 0.198 237 D C 1.996 178.299 176.300 0.006 0.000 0.990 237 D CA 1.491 55.501 54.000 0.017 0.000 0.839 237 D CB -0.219 40.588 40.800 0.012 0.000 0.948 237 D HN 0.390 nan 8.370 nan 0.000 0.460 238 M N -0.698 118.904 119.600 0.002 0.000 2.618 238 M HA 0.126 4.605 4.480 -0.001 0.000 0.240 238 M C 1.101 177.397 176.300 -0.005 0.000 1.123 238 M CA 0.518 55.815 55.300 -0.004 0.000 1.060 238 M CB 0.431 33.025 32.600 -0.009 0.000 1.535 238 M HN 0.030 nan 8.290 nan 0.000 0.507 239 G N 1.220 110.017 108.800 -0.004 0.000 2.198 239 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 239 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 239 G C 0.154 175.046 174.900 -0.013 0.000 1.025 239 G CA 0.021 45.115 45.100 -0.010 0.000 0.769 239 G HN 0.330 nan 8.290 nan 0.000 0.507 240 K N 0.351 120.745 120.400 -0.011 0.000 3.141 240 K HA 0.351 4.671 4.320 -0.001 0.000 0.248 240 K C 1.939 178.530 176.600 -0.015 0.000 1.282 240 K CA -0.645 55.633 56.287 -0.015 0.000 1.251 240 K CB -0.030 32.460 32.500 -0.017 0.000 1.533 240 K HN 0.299 nan 8.250 nan 0.000 0.409 241 M N -0.334 119.254 119.600 -0.021 0.000 2.279 241 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 241 M C 1.338 177.612 176.300 -0.044 0.000 1.062 241 M CA 1.303 56.583 55.300 -0.033 0.000 1.099 241 M CB -0.778 31.790 32.600 -0.053 0.000 1.394 241 M HN 0.205 nan 8.290 nan 0.000 0.426 242 N N 0.594 119.269 118.700 -0.042 0.000 2.463 242 N HA 0.053 4.793 4.740 -0.001 0.000 0.181 242 N C 0.463 175.942 175.510 -0.051 0.000 1.078 242 N CA 0.134 53.154 53.050 -0.050 0.000 0.902 242 N CB 0.007 38.470 38.487 -0.040 0.000 0.970 242 N HN 0.324 nan 8.380 nan 0.000 0.451 243 L N -0.873 120.328 121.223 -0.037 0.000 3.737 243 L HA -0.318 4.021 4.340 -0.001 0.000 0.418 243 L C -0.719 176.137 176.870 -0.022 0.000 1.216 243 L CA 0.777 55.597 54.840 -0.032 0.000 0.915 243 L CB -1.332 40.701 42.059 -0.042 0.000 1.834 243 L HN 0.255 nan 8.230 nan 0.000 0.943 244 K N 0.533 120.923 120.400 -0.016 0.000 2.378 244 K HA 0.428 4.747 4.320 -0.001 0.000 0.252 244 K C 0.419 177.020 176.600 0.001 0.000 0.931 244 K CA -0.969 55.316 56.287 -0.004 0.000 0.794 244 K CB 1.431 33.926 32.500 -0.009 0.000 1.181 244 K HN 0.128 nan 8.250 nan 0.000 0.425 245 N N 0.863 119.570 118.700 0.012 0.000 2.738 245 N HA -0.136 4.604 4.740 -0.001 0.000 0.249 245 N C -0.072 175.443 175.510 0.007 0.000 1.047 245 N CA 1.112 54.169 53.050 0.012 0.000 0.707 245 N CB -1.269 37.222 38.487 0.007 0.000 0.937 245 N HN 0.459 nan 8.380 nan 0.000 0.545 246 V N -4.031 115.888 119.914 0.008 0.000 2.991 246 V HA 0.265 4.385 4.120 -0.001 0.000 0.355 246 V C 1.209 177.306 176.094 0.005 0.000 1.384 246 V CA -0.288 62.012 62.300 0.000 0.000 1.171 246 V CB 0.853 32.669 31.823 -0.011 0.000 1.190 246 V HN -0.137 nan 8.190 nan 0.000 0.540 247 D N 1.365 121.775 120.400 0.017 0.000 2.133 247 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 247 D C 2.200 178.507 176.300 0.012 0.000 0.997 247 D CA 2.190 56.203 54.000 0.023 0.000 0.840 247 D CB -0.051 40.768 40.800 0.030 0.000 0.947 247 D HN 0.545 nan 8.370 nan 0.000 0.452 248 S N -0.145 115.560 115.700 0.008 0.000 2.355 248 S HA -0.162 4.308 4.470 -0.001 0.000 0.222 248 S C 1.742 176.341 174.600 -0.002 0.000 1.031 248 S CA 1.161 59.363 58.200 0.004 0.000 0.993 248 S CB -0.011 63.191 63.200 0.004 0.000 0.859 248 S HN 0.081 nan 8.310 nan 0.000 0.453 249 E N 1.145 121.340 120.200 -0.008 0.000 2.110 249 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 249 E C 1.977 178.561 176.600 -0.027 0.000 0.988 249 E CA 1.112 57.502 56.400 -0.017 0.000 0.804 249 E CB -0.212 29.474 29.700 -0.023 0.000 0.745 249 E HN 0.440 nan 8.360 nan 0.000 0.458 250 I N 0.633 121.187 120.570 -0.027 0.000 2.286 250 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 250 I C 2.200 178.304 176.117 -0.023 0.000 1.115 250 I CA 1.245 62.522 61.300 -0.038 0.000 1.392 250 I CB -1.367 36.619 38.000 -0.023 0.000 1.065 250 I HN 0.064 nan 8.210 nan 0.000 0.418 251 A N 0.155 122.970 122.820 -0.009 0.000 1.930 251 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 251 A C 2.250 179.832 177.584 -0.003 0.000 1.175 251 A CA 1.135 53.168 52.037 -0.006 0.000 0.627 251 A CB -0.350 18.650 19.000 0.000 0.000 0.815 251 A HN 0.380 nan 8.150 nan 0.000 0.443 252 Q N -0.320 119.481 119.800 0.001 0.000 2.049 252 Q HA -0.102 4.238 4.340 -0.001 0.000 0.198 252 Q C 2.437 178.458 176.000 0.034 0.000 0.971 252 Q CA 1.951 57.762 55.803 0.013 0.000 0.833 252 Q CB -0.895 27.846 28.738 0.006 0.000 0.896 252 Q HN 0.740 nan 8.270 nan 0.000 0.434 253 V N -0.501 119.423 119.914 0.016 0.000 2.759 253 V HA -0.089 4.030 4.120 -0.001 0.000 0.256 253 V C 1.909 178.098 176.094 0.158 0.000 1.080 253 V CA 1.986 64.309 62.300 0.037 0.000 1.101 253 V CB -1.171 30.621 31.823 -0.051 0.000 0.698 253 V HN 0.379 nan 8.190 nan 0.000 0.477 254 T N -3.038 111.571 114.554 0.091 0.000 3.107 254 T HA 0.107 4.457 4.350 -0.001 0.000 0.249 254 T C 0.752 175.398 174.700 -0.090 0.000 1.096 254 T CA 0.546 62.673 62.100 0.046 0.000 1.012 254 T CB -0.459 68.359 68.868 -0.082 0.000 0.977 254 T HN 0.485 nan 8.240 nan 0.000 0.527 255 D N 2.977 123.410 120.400 0.055 0.000 2.545 255 D HA 0.144 4.784 4.640 -0.001 0.000 0.227 255 D C -0.379 176.014 176.300 0.154 0.000 1.150 255 D CA -0.538 53.478 54.000 0.027 0.000 1.046 255 D CB -0.442 40.382 40.800 0.040 0.000 1.098 255 D HN 0.592 nan 8.370 nan 0.000 0.502 256 W N 1.853 123.139 121.300 -0.024 0.000 3.167 256 W HA 0.406 5.066 4.660 -0.001 0.000 0.324 256 W C -0.985 175.526 176.519 -0.013 0.000 1.230 256 W CA -1.013 56.321 57.345 -0.020 0.000 1.184 256 W CB 0.319 29.764 29.460 -0.025 0.000 1.414 256 W HN 0.001 nan 8.180 nan 0.000 0.551 257 E N 3.088 123.439 120.200 0.253 0.000 2.227 257 E HA 0.230 4.579 4.350 -0.001 0.000 0.282 257 E C -0.263 176.471 176.600 0.222 0.000 1.015 257 E CA -0.595 55.871 56.400 0.110 0.000 0.823 257 E CB 1.024 30.778 29.700 0.090 0.000 1.081 257 E HN 0.274 nan 8.360 nan 0.000 0.396 258 M N 4.347 123.968 119.600 0.036 0.000 2.188 258 M HA 0.144 4.623 4.480 -0.001 0.000 0.354 258 M C 0.027 176.398 176.300 0.119 0.000 1.342 258 M CA 0.705 56.074 55.300 0.116 0.000 1.117 258 M CB 0.248 32.827 32.600 -0.035 0.000 1.670 258 M HN 0.667 nan 8.290 nan 0.000 0.466 259 K N 0.000 120.495 120.400 0.159 0.000 2.780 259 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 259 K CA 0.000 56.348 56.287 0.102 0.000 0.838 259 K CB 0.000 32.541 32.500 0.068 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543