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 2ntl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLGRILAVG RNSNGSFVAY RVSSRSFPNR TTSIQEERVA VVPVEGHERD DATA SEQUENCE VFRNPYIAYN CIRIVGDTAV VSNGSHTDTI ADKVALGMNL RDAIGLSLLA DATA SEQUENCE MDYEKDELNT PRIAAAINGS EAFIGIVTAD GLMVSRVPEE TPVYISTYEQ DATA SEQUENCE TEPAATEFKA GSPEEAAEFI LKGGEFAAFT HPVTAAAAFN DGEGWNLATR DATA SEQUENCE EM 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 0.000 176.517 176.300 0.362 0.000 1.140 1 M CA 0.000 55.471 55.300 0.285 0.000 0.988 1 M CB 0.000 32.733 32.600 0.222 0.000 1.302 2 Y N 2.395 122.797 120.300 0.171 0.000 2.454 2 Y HA 0.513 5.061 4.550 -0.003 0.000 0.345 2 Y C 0.425 176.413 175.900 0.147 0.000 0.970 2 Y CA -0.376 57.821 58.100 0.163 0.000 1.204 2 Y CB 0.568 39.073 38.460 0.074 0.000 1.122 2 Y HN 0.061 nan 8.280 nan 0.000 0.514 3 L N 5.481 126.518 121.223 -0.310 0.000 2.567 3 L HA 0.328 4.666 4.340 -0.003 0.000 0.225 3 L C 1.537 178.144 176.870 -0.438 0.000 1.119 3 L CA 0.918 55.561 54.840 -0.329 0.000 0.871 3 L CB -0.791 41.017 42.059 -0.419 0.000 1.036 3 L HN 1.026 nan 8.230 nan 0.000 0.459 4 G N -0.169 108.107 108.800 -0.874 0.000 2.527 4 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.268 4 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.268 4 G C -0.036 174.686 174.900 -0.298 0.000 1.175 4 G CA -0.267 44.505 45.100 -0.546 0.000 0.962 4 G HN 0.213 nan 8.290 nan 0.000 0.560 5 R N 0.232 120.578 120.500 -0.257 0.000 2.491 5 R HA 0.675 5.013 4.340 -0.003 0.000 0.283 5 R C 0.385 176.533 176.300 -0.253 0.000 1.072 5 R CA 0.247 56.213 56.100 -0.224 0.000 1.048 5 R CB 0.117 30.368 30.300 -0.081 0.000 0.983 5 R HN 0.535 nan 8.270 nan 0.000 0.450 6 I N 4.028 124.404 120.570 -0.323 0.000 2.730 6 I HA 0.491 4.659 4.170 -0.003 0.000 0.298 6 I C -1.072 174.949 176.117 -0.160 0.000 1.089 6 I CA -1.386 59.820 61.300 -0.156 0.000 1.041 6 I CB 1.749 39.724 38.000 -0.042 0.000 1.235 6 I HN 0.356 nan 8.210 nan 0.000 0.423 7 L N 3.177 124.441 121.223 0.070 0.000 2.434 7 L HA 1.070 5.408 4.340 -0.003 0.000 0.260 7 L C -1.029 175.953 176.870 0.186 0.000 0.983 7 L CA -0.460 54.469 54.840 0.149 0.000 0.820 7 L CB 1.911 44.120 42.059 0.249 0.000 1.361 7 L HN 0.655 nan 8.230 nan 0.000 0.410 8 A N 1.712 124.608 122.820 0.127 0.000 2.454 8 A HA 0.981 5.299 4.320 -0.003 0.000 0.302 8 A C -1.299 176.243 177.584 -0.069 0.000 1.079 8 A CA -0.453 51.657 52.037 0.122 0.000 0.731 8 A CB 2.162 21.232 19.000 0.116 0.000 1.299 8 A HN 1.695 nan 8.150 nan 0.000 0.413 9 V N 0.029 119.827 119.914 -0.194 0.000 3.147 9 V HA 0.887 5.005 4.120 -0.003 0.000 0.299 9 V C -0.046 175.677 176.094 -0.619 0.000 1.302 9 V CA 0.923 62.930 62.300 -0.488 0.000 1.015 9 V CB 1.925 33.597 31.823 -0.252 0.000 1.086 9 V HN 2.617 nan 8.190 nan 0.000 0.437 10 G N 5.040 113.273 108.800 -0.946 0.000 2.350 10 G HA2 0.348 4.307 3.960 -0.003 0.000 0.276 10 G HA3 0.348 4.307 3.960 -0.003 0.000 0.276 10 G C -1.705 172.855 174.900 -0.567 0.000 1.313 10 G CA -0.670 44.082 45.100 -0.579 0.000 0.903 10 G HN 0.891 nan 8.290 nan 0.000 0.490 11 R N 0.097 120.526 120.500 -0.118 0.000 2.795 11 R HA 0.686 5.024 4.340 -0.003 0.000 0.275 11 R C -0.513 175.928 176.300 0.235 0.000 0.981 11 R CA -0.864 55.272 56.100 0.061 0.000 0.917 11 R CB 2.118 32.415 30.300 -0.006 0.000 1.202 11 R HN 0.863 nan 8.270 nan 0.000 0.469 12 N N -1.594 117.271 118.700 0.275 0.000 3.102 12 N HA 0.117 4.855 4.740 -0.003 0.000 0.299 12 N C 0.264 175.873 175.510 0.165 0.000 1.482 12 N CA -0.824 52.367 53.050 0.235 0.000 0.785 12 N CB 0.353 39.007 38.487 0.279 0.000 1.680 12 N HN 0.377 nan 8.380 nan 0.000 0.594 13 S N -0.953 114.822 115.700 0.125 0.000 2.419 13 S HA -0.144 4.324 4.470 -0.003 0.000 0.235 13 S C 0.781 175.447 174.600 0.111 0.000 1.019 13 S CA 0.889 59.144 58.200 0.091 0.000 0.982 13 S CB -0.673 62.562 63.200 0.058 0.000 0.789 13 S HN 0.611 nan 8.310 nan 0.000 0.490 14 N N 1.587 120.396 118.700 0.182 0.000 2.392 14 N HA 0.321 5.059 4.740 -0.003 0.000 0.177 14 N C 0.956 176.699 175.510 0.388 0.000 1.066 14 N CA 0.882 54.078 53.050 0.244 0.000 0.895 14 N CB 0.725 39.329 38.487 0.195 0.000 0.988 14 N HN 0.618 nan 8.380 nan 0.000 0.457 15 G N -0.475 108.502 108.800 0.295 0.000 2.345 15 G HA2 0.126 4.084 3.960 -0.003 0.000 0.285 15 G HA3 0.126 4.084 3.960 -0.003 0.000 0.285 15 G C -1.597 173.145 174.900 -0.263 0.000 1.297 15 G CA -0.639 44.434 45.100 -0.044 0.000 0.875 15 G HN 0.042 nan 8.290 nan 0.000 0.506 16 S N -0.665 114.712 115.700 -0.538 0.000 2.651 16 S HA 0.944 5.413 4.470 -0.003 0.000 0.291 16 S C -0.663 173.727 174.600 -0.350 0.000 1.141 16 S CA 0.063 58.052 58.200 -0.351 0.000 1.027 16 S CB 1.175 64.221 63.200 -0.257 0.000 1.043 16 S HN 1.577 nan 8.310 nan 0.000 0.530 17 F N -1.098 118.791 119.950 -0.102 0.000 2.807 17 F HA 0.718 5.244 4.527 -0.002 0.000 0.316 17 F C -1.634 174.178 175.800 0.020 0.000 1.162 17 F CA -1.399 56.634 58.000 0.054 0.000 0.910 17 F CB 0.788 39.770 39.000 -0.030 0.000 1.314 17 F HN 0.496 nan 8.300 nan 0.000 0.454 18 V N -0.684 119.333 119.914 0.171 0.000 2.808 18 V HA 1.014 5.132 4.120 -0.003 0.000 0.308 18 V C -1.020 175.194 176.094 0.199 0.000 1.099 18 V CA -0.415 61.894 62.300 0.015 0.000 0.920 18 V CB 0.772 32.530 31.823 -0.109 0.000 1.014 18 V HN 1.882 nan 8.190 nan 0.000 0.425 19 A N 3.747 126.659 122.820 0.153 0.000 2.413 19 A HA 0.972 5.290 4.320 -0.003 0.000 0.307 19 A C -1.657 176.048 177.584 0.200 0.000 1.087 19 A CA -0.810 51.337 52.037 0.184 0.000 0.750 19 A CB 2.054 21.148 19.000 0.156 0.000 1.296 19 A HN 1.786 nan 8.150 nan 0.000 0.423 20 Y N 0.572 120.907 120.300 0.058 0.000 2.513 20 Y HA 0.684 5.233 4.550 -0.003 0.000 0.340 20 Y C -0.525 175.406 175.900 0.051 0.000 1.055 20 Y CA -0.566 57.563 58.100 0.047 0.000 1.020 20 Y CB 1.661 40.149 38.460 0.048 0.000 1.301 20 Y HN 0.877 nan 8.280 nan 0.000 0.453 21 R N 4.852 124.965 120.500 -0.645 0.000 2.621 21 R HA 0.728 5.066 4.340 -0.003 0.000 0.284 21 R C -2.302 173.704 176.300 -0.490 0.000 0.998 21 R CA -0.724 55.153 56.100 -0.372 0.000 0.895 21 R CB 1.815 32.011 30.300 -0.174 0.000 1.195 21 R HN 0.564 nan 8.270 nan 0.000 0.450 22 V N 3.271 123.089 119.914 -0.161 0.000 2.383 22 V HA 0.359 4.478 4.120 -0.003 0.000 0.275 22 V C -0.363 175.769 176.094 0.063 0.000 1.036 22 V CA -0.215 62.080 62.300 -0.010 0.000 0.889 22 V CB 1.552 33.461 31.823 0.143 0.000 0.985 22 V HN 0.772 nan 8.190 nan 0.000 0.459 23 S N 3.451 119.208 115.700 0.096 0.000 2.502 23 S HA 0.761 5.229 4.470 -0.003 0.000 0.304 23 S C -0.408 174.410 174.600 0.363 0.000 1.097 23 S CA -0.481 57.858 58.200 0.232 0.000 1.045 23 S CB 1.757 65.053 63.200 0.161 0.000 1.019 23 S HN 0.791 nan 8.310 nan 0.000 0.481 24 S N 1.534 117.492 115.700 0.430 0.000 2.570 24 S HA 0.570 5.038 4.470 -0.003 0.000 0.270 24 S C -0.040 174.685 174.600 0.208 0.000 1.149 24 S CA -0.666 57.766 58.200 0.387 0.000 0.837 24 S CB 1.314 64.710 63.200 0.327 0.000 1.124 24 S HN 0.711 nan 8.310 nan 0.000 0.465 25 R N 0.582 121.108 120.500 0.044 0.000 2.197 25 R HA 0.159 4.497 4.340 -0.003 0.000 0.188 25 R C 2.154 178.435 176.300 -0.031 0.000 1.015 25 R CA 0.992 57.025 56.100 -0.111 0.000 1.132 25 R CB -0.550 29.499 30.300 -0.418 0.000 1.134 25 R HN 0.685 nan 8.270 nan 0.000 0.560 26 S N 0.233 115.924 115.700 -0.014 0.000 2.453 26 S HA 0.044 4.513 4.470 -0.003 0.000 0.231 26 S C 0.399 174.730 174.600 -0.449 0.000 1.005 26 S CA 0.634 58.721 58.200 -0.189 0.000 0.949 26 S CB 0.046 63.171 63.200 -0.124 0.000 0.774 26 S HN 0.129 nan 8.310 nan 0.000 0.510 27 F N 2.076 122.075 119.950 0.081 0.000 2.769 27 F HA 0.428 4.954 4.527 -0.003 0.000 0.358 27 F C -2.272 173.565 175.800 0.062 0.000 1.285 27 F CA -1.917 56.127 58.000 0.073 0.000 1.199 27 F CB 2.003 41.062 39.000 0.098 0.000 1.558 27 F HN 0.005 nan 8.300 nan 0.000 0.583 28 P HA 0.048 nan 4.420 nan 0.000 0.261 28 P C -0.338 176.977 177.300 0.026 0.000 1.268 28 P CA 0.414 63.574 63.100 0.099 0.000 0.833 28 P CB 0.206 31.951 31.700 0.075 0.000 1.231 29 N N 0.889 119.563 118.700 -0.044 0.000 3.243 29 N HA 0.157 4.895 4.740 -0.003 0.000 0.310 29 N C 0.078 175.527 175.510 -0.101 0.000 1.313 29 N CA -0.167 52.754 53.050 -0.214 0.000 1.204 29 N CB -0.008 38.053 38.487 -0.709 0.000 1.483 29 N HN 0.095 nan 8.380 nan 0.000 0.553 30 R N -0.471 120.021 120.500 -0.013 0.000 2.836 30 R HA 0.561 4.899 4.340 -0.003 0.000 0.269 30 R C -0.722 175.585 176.300 0.013 0.000 1.010 30 R CA -0.701 55.404 56.100 0.009 0.000 0.930 30 R CB 2.241 32.564 30.300 0.038 0.000 1.218 30 R HN 0.035 nan 8.270 nan 0.000 0.473 31 T N -0.405 114.151 114.554 0.003 0.000 2.754 31 T HA 0.453 4.801 4.350 -0.003 0.000 0.296 31 T C -1.174 173.523 174.700 -0.004 0.000 1.205 31 T CA -0.520 61.586 62.100 0.010 0.000 1.009 31 T CB 1.716 70.590 68.868 0.010 0.000 1.368 31 T HN 0.666 nan 8.240 nan 0.000 0.509 32 T N 0.141 114.700 114.554 0.009 0.000 2.895 32 T HA 0.725 5.074 4.350 -0.003 0.000 0.283 32 T C -0.340 174.356 174.700 -0.007 0.000 1.014 32 T CA -0.769 61.329 62.100 -0.002 0.000 1.037 32 T CB 1.436 70.324 68.868 0.033 0.000 1.006 32 T HN 0.595 nan 8.240 nan 0.000 0.468 33 S N 1.559 117.245 115.700 -0.024 0.000 2.538 33 S HA 0.629 5.098 4.470 -0.003 0.000 0.288 33 S C -0.794 173.796 174.600 -0.017 0.000 1.108 33 S CA -0.977 57.212 58.200 -0.018 0.000 0.971 33 S CB 0.437 63.620 63.200 -0.028 0.000 1.041 33 S HN 0.694 nan 8.310 nan 0.000 0.483 34 I N 4.529 125.098 120.570 -0.002 0.000 2.331 34 I HA 0.441 4.609 4.170 -0.003 0.000 0.292 34 I C 0.103 176.219 176.117 -0.002 0.000 0.998 34 I CA -0.540 60.761 61.300 0.002 0.000 1.267 34 I CB 1.351 39.362 38.000 0.018 0.000 1.386 34 I HN 0.571 nan 8.210 nan 0.000 0.476 35 Q N 3.536 123.331 119.800 -0.008 0.000 2.892 35 Q HA 0.290 4.628 4.340 -0.003 0.000 0.307 35 Q C -0.794 175.204 176.000 -0.004 0.000 1.039 35 Q CA -1.036 54.762 55.803 -0.008 0.000 0.792 35 Q CB 0.964 29.692 28.738 -0.017 0.000 1.504 35 Q HN 0.514 nan 8.270 nan 0.000 0.487 36 E N 1.488 121.686 120.200 -0.003 0.000 2.603 36 E HA -0.130 4.218 4.350 -0.003 0.000 0.242 36 E C -0.598 175.999 176.600 -0.004 0.000 1.083 36 E CA 0.644 57.045 56.400 0.001 0.000 0.950 36 E CB -0.213 29.488 29.700 0.001 0.000 0.952 36 E HN 0.432 nan 8.360 nan 0.000 0.498 37 E N 2.146 122.349 120.200 0.005 0.000 2.539 37 E HA -0.310 4.038 4.350 -0.003 0.000 0.253 37 E C -0.423 176.158 176.600 -0.032 0.000 1.145 37 E CA 1.139 57.538 56.400 -0.002 0.000 0.738 37 E CB -1.239 28.459 29.700 -0.003 0.000 1.308 37 E HN 0.718 nan 8.360 nan 0.000 0.409 38 R N -2.497 117.985 120.500 -0.030 0.000 2.690 38 R HA 0.634 4.973 4.340 -0.003 0.000 0.269 38 R C -1.293 174.980 176.300 -0.044 0.000 1.037 38 R CA -0.973 55.095 56.100 -0.053 0.000 0.877 38 R CB 1.392 31.656 30.300 -0.060 0.000 1.255 38 R HN -0.068 nan 8.270 nan 0.000 0.467 39 V N 0.850 120.726 119.914 -0.062 0.000 2.487 39 V HA 0.750 4.868 4.120 -0.003 0.000 0.298 39 V C -0.324 175.711 176.094 -0.099 0.000 1.028 39 V CA -0.624 61.643 62.300 -0.056 0.000 0.860 39 V CB 1.450 33.255 31.823 -0.030 0.000 0.991 39 V HN 0.951 nan 8.190 nan 0.000 0.427 40 A N 4.266 127.023 122.820 -0.104 0.000 2.324 40 A HA 0.835 5.153 4.320 -0.003 0.000 0.330 40 A C -0.603 176.859 177.584 -0.203 0.000 1.165 40 A CA -0.583 51.354 52.037 -0.167 0.000 0.813 40 A CB 1.534 20.454 19.000 -0.134 0.000 1.197 40 A HN 0.668 nan 8.150 nan 0.000 0.484 41 V N 3.484 123.172 119.914 -0.378 0.000 2.385 41 V HA 0.467 4.585 4.120 -0.003 0.000 0.269 41 V C 0.227 176.128 176.094 -0.322 0.000 1.043 41 V CA 0.010 62.093 62.300 -0.362 0.000 0.906 41 V CB 0.490 31.940 31.823 -0.622 0.000 0.995 41 V HN 0.958 nan 8.190 nan 0.000 0.467 42 V N 3.970 123.784 119.914 -0.167 0.000 3.141 42 V HA 0.785 4.903 4.120 -0.003 0.000 0.312 42 V C -2.979 173.082 176.094 -0.056 0.000 1.157 42 V CA -2.999 59.229 62.300 -0.120 0.000 1.041 42 V CB 2.315 34.084 31.823 -0.089 0.000 1.071 42 V HN 0.576 nan 8.190 nan 0.000 0.441 43 P HA 0.352 nan 4.420 nan 0.000 0.275 43 P C -0.135 177.189 177.300 0.040 0.000 1.228 43 P CA -0.127 62.989 63.100 0.026 0.000 0.786 43 P CB 0.946 32.688 31.700 0.070 0.000 0.927 44 V N 0.130 120.069 119.914 0.041 0.000 3.185 44 V HA 0.211 4.329 4.120 -0.003 0.000 0.305 44 V C 0.520 176.697 176.094 0.137 0.000 1.090 44 V CA -0.693 61.644 62.300 0.060 0.000 1.107 44 V CB 0.072 31.913 31.823 0.031 0.000 1.061 44 V HN 0.575 nan 8.190 nan 0.000 0.480 45 E N 1.496 121.762 120.200 0.111 0.000 2.481 45 E HA 0.309 4.657 4.350 -0.003 0.000 0.263 45 E C 1.236 177.936 176.600 0.167 0.000 0.992 45 E CA 1.036 57.503 56.400 0.111 0.000 0.938 45 E CB -0.031 29.713 29.700 0.072 0.000 0.933 45 E HN 1.601 nan 8.360 nan 0.000 0.453 46 G N 4.027 112.885 108.800 0.096 0.000 2.284 46 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.230 46 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.230 46 G C 0.446 175.250 174.900 -0.161 0.000 1.021 46 G CA 0.415 45.503 45.100 -0.020 0.000 0.619 46 G HN 0.723 nan 8.290 nan 0.000 0.510 47 H N 0.784 119.891 119.070 0.061 0.000 2.486 47 H HA 0.466 5.020 4.556 -0.003 0.000 0.284 47 H C 1.762 177.140 175.328 0.083 0.000 1.103 47 H CA 0.453 56.550 56.048 0.081 0.000 1.089 47 H CB 0.477 30.294 29.762 0.091 0.000 1.603 47 H HN 0.398 nan 8.280 nan 0.000 0.557 48 E N 0.932 121.221 120.200 0.148 0.000 2.136 48 E HA -0.210 4.139 4.350 -0.003 0.000 0.202 48 E C 1.803 178.486 176.600 0.140 0.000 1.019 48 E CA 0.904 57.372 56.400 0.112 0.000 0.819 48 E CB 0.038 29.805 29.700 0.113 0.000 0.739 48 E HN 0.260 nan 8.360 nan 0.000 0.458 49 R N 0.916 121.545 120.500 0.214 0.000 2.133 49 R HA -0.175 4.163 4.340 -0.003 0.000 0.247 49 R C 1.557 178.028 176.300 0.285 0.000 1.151 49 R CA 1.463 57.764 56.100 0.335 0.000 0.971 49 R CB -0.839 29.592 30.300 0.218 0.000 0.866 49 R HN 0.342 nan 8.270 nan 0.000 0.447 50 D N 0.361 120.891 120.400 0.217 0.000 2.170 50 D HA -0.160 4.478 4.640 -0.003 0.000 0.193 50 D C 1.939 178.274 176.300 0.058 0.000 1.004 50 D CA 1.760 55.897 54.000 0.229 0.000 0.860 50 D CB -0.470 40.514 40.800 0.307 0.000 0.931 50 D HN 0.279 nan 8.370 nan 0.000 0.448 51 V N -1.499 118.337 119.914 -0.130 0.000 2.660 51 V HA -0.226 3.893 4.120 -0.003 0.000 0.257 51 V C 1.956 177.836 176.094 -0.356 0.000 1.088 51 V CA 1.412 63.519 62.300 -0.322 0.000 1.106 51 V CB -1.196 30.326 31.823 -0.501 0.000 0.686 51 V HN 0.058 nan 8.190 nan 0.000 0.481 52 F N 0.228 120.188 119.950 0.016 0.000 2.664 52 F HA 0.300 4.825 4.527 -0.003 0.000 0.296 52 F C 2.581 178.395 175.800 0.023 0.000 1.125 52 F CA 0.552 58.557 58.000 0.010 0.000 1.444 52 F CB -0.099 38.913 39.000 0.019 0.000 1.114 52 F HN 0.022 nan 8.300 nan 0.000 0.576 53 R N -0.468 120.152 120.500 0.200 0.000 2.112 53 R HA 0.053 4.391 4.340 -0.003 0.000 0.216 53 R C 0.372 176.747 176.300 0.124 0.000 1.080 53 R CA 0.619 56.835 56.100 0.193 0.000 0.996 53 R CB 0.040 30.509 30.300 0.281 0.000 0.902 53 R HN -0.011 nan 8.270 nan 0.000 0.449 54 N N 0.092 118.798 118.700 0.009 0.000 2.430 54 N HA 0.129 4.867 4.740 -0.003 0.000 0.290 54 N C -2.438 172.928 175.510 -0.239 0.000 1.063 54 N CA -1.814 51.160 53.050 -0.127 0.000 0.883 54 N CB 2.265 40.572 38.487 -0.300 0.000 1.465 54 N HN -0.167 nan 8.380 nan 0.000 0.493 55 P HA 0.081 nan 4.420 nan 0.000 0.253 55 P C -0.106 176.943 177.300 -0.419 0.000 1.260 55 P CA 0.535 63.384 63.100 -0.418 0.000 0.800 55 P CB -0.151 31.241 31.700 -0.513 0.000 1.162 56 Y N -0.240 120.026 120.300 -0.057 0.000 2.531 56 Y HA 0.291 4.839 4.550 -0.003 0.000 0.249 56 Y C 2.125 178.063 175.900 0.064 0.000 1.168 56 Y CA -0.556 57.536 58.100 -0.013 0.000 1.226 56 Y CB 0.015 38.458 38.460 -0.029 0.000 1.177 56 Y HN -0.120 nan 8.280 nan 0.000 0.527 57 I N -2.456 118.157 120.570 0.071 0.000 3.783 57 I HA 0.476 4.645 4.170 -0.003 0.000 0.310 57 I C 0.727 176.879 176.117 0.059 0.000 1.274 57 I CA -0.112 61.221 61.300 0.055 0.000 1.294 57 I CB 0.325 38.145 38.000 -0.300 0.000 1.051 57 I HN -0.034 nan 8.210 nan 0.000 0.435 58 A N 1.446 124.295 122.820 0.049 0.000 2.330 58 A HA 0.798 5.116 4.320 -0.003 0.000 0.313 58 A C -1.085 176.472 177.584 -0.044 0.000 1.124 58 A CA -0.378 51.569 52.037 -0.151 0.000 0.774 58 A CB 0.643 19.556 19.000 -0.145 0.000 1.198 58 A HN 0.505 nan 8.150 nan 0.000 0.465 59 Y N -0.490 119.768 120.300 -0.070 0.000 2.765 59 Y HA 0.428 4.976 4.550 -0.003 0.000 0.350 59 Y C -1.137 174.688 175.900 -0.125 0.000 1.196 59 Y CA -1.677 56.368 58.100 -0.091 0.000 1.119 59 Y CB 0.362 38.771 38.460 -0.084 0.000 1.368 59 Y HN 0.438 nan 8.280 nan 0.000 0.463 60 N N 1.107 119.803 118.700 -0.007 0.000 2.442 60 N HA 0.237 4.976 4.740 -0.003 0.000 0.265 60 N C 0.570 176.051 175.510 -0.048 0.000 1.138 60 N CA 0.214 53.212 53.050 -0.085 0.000 0.956 60 N CB 1.431 39.870 38.487 -0.080 0.000 1.067 60 N HN 0.956 nan 8.380 nan 0.000 0.474 61 C N 1.330 120.525 119.300 -0.176 0.000 2.634 61 C HA 0.463 4.921 4.460 -0.003 0.000 0.268 61 C C 0.790 175.584 174.990 -0.327 0.000 1.322 61 C CA -0.412 58.389 59.018 -0.362 0.000 1.737 61 C CB -0.782 26.517 27.740 -0.734 0.000 1.976 61 C HN 0.567 nan 8.230 nan 0.000 0.547 62 I N 1.182 121.629 120.570 -0.206 0.000 2.569 62 I HA 0.513 4.681 4.170 -0.003 0.000 0.290 62 I C -0.927 175.099 176.117 -0.152 0.000 1.088 62 I CA -0.431 60.766 61.300 -0.172 0.000 1.047 62 I CB 1.612 39.542 38.000 -0.118 0.000 1.237 62 I HN 0.041 nan 8.210 nan 0.000 0.421 63 R N 5.997 126.390 120.500 -0.177 0.000 2.575 63 R HA 0.582 4.920 4.340 -0.003 0.000 0.293 63 R C -1.317 174.858 176.300 -0.210 0.000 0.983 63 R CA -0.860 55.145 56.100 -0.157 0.000 0.887 63 R CB 2.678 32.896 30.300 -0.137 0.000 1.184 63 R HN 0.433 nan 8.270 nan 0.000 0.445 64 I N 4.346 124.809 120.570 -0.178 0.000 2.339 64 I HA 0.285 4.453 4.170 -0.003 0.000 0.290 64 I C 0.293 176.335 176.117 -0.125 0.000 0.994 64 I CA -0.835 60.330 61.300 -0.226 0.000 1.191 64 I CB 1.590 39.499 38.000 -0.153 0.000 1.343 64 I HN 0.246 nan 8.210 nan 0.000 0.458 65 V N 3.523 123.362 119.914 -0.126 0.000 2.380 65 V HA 0.888 5.006 4.120 -0.003 0.000 0.286 65 V C 0.549 176.636 176.094 -0.010 0.000 1.015 65 V CA 0.042 62.309 62.300 -0.056 0.000 0.834 65 V CB 0.550 32.337 31.823 -0.061 0.000 1.009 65 V HN 1.061 nan 8.190 nan 0.000 0.428 66 G N 5.233 114.053 108.800 0.033 0.000 2.596 66 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.304 66 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.304 66 G C 0.548 175.545 174.900 0.163 0.000 1.189 66 G CA 0.900 46.045 45.100 0.076 0.000 0.986 66 G HN 1.363 nan 8.290 nan 0.000 0.548 67 D N 0.749 121.250 120.400 0.168 0.000 2.340 67 D HA 0.175 4.813 4.640 -0.003 0.000 0.220 67 D C 0.812 177.353 176.300 0.402 0.000 1.039 67 D CA 1.151 55.327 54.000 0.294 0.000 0.866 67 D CB -0.220 40.679 40.800 0.165 0.000 0.913 67 D HN 0.416 nan 8.370 nan 0.000 0.523 68 T N 0.697 115.333 114.554 0.137 0.000 2.794 68 T HA 0.625 4.974 4.350 -0.003 0.000 0.280 68 T C -0.329 174.122 174.700 -0.416 0.000 0.987 68 T CA -0.636 61.438 62.100 -0.043 0.000 0.993 68 T CB 1.846 70.685 68.868 -0.048 0.000 0.939 68 T HN 0.226 nan 8.240 nan 0.000 0.449 69 A N 2.926 125.346 122.820 -0.667 0.000 2.304 69 A HA 0.768 5.087 4.320 -0.003 0.000 0.323 69 A C -0.537 176.774 177.584 -0.456 0.000 1.195 69 A CA -0.599 50.890 52.037 -0.914 0.000 0.826 69 A CB 0.730 18.746 19.000 -1.640 0.000 1.184 69 A HN 0.679 nan 8.150 nan 0.000 0.496 70 V N 2.447 122.151 119.914 -0.350 0.000 2.604 70 V HA 0.696 4.814 4.120 -0.003 0.000 0.305 70 V C -0.522 175.444 176.094 -0.214 0.000 1.043 70 V CA -0.564 61.599 62.300 -0.228 0.000 0.888 70 V CB 1.583 33.298 31.823 -0.181 0.000 0.995 70 V HN 0.873 nan 8.190 nan 0.000 0.429 71 V N 3.971 123.783 119.914 -0.170 0.000 2.888 71 V HA 0.972 5.090 4.120 -0.003 0.000 0.309 71 V C -0.576 175.424 176.094 -0.157 0.000 1.114 71 V CA 0.451 62.655 62.300 -0.160 0.000 0.940 71 V CB 2.352 34.132 31.823 -0.072 0.000 1.021 71 V HN 1.261 nan 8.190 nan 0.000 0.426 72 S N 4.024 119.559 115.700 -0.274 0.000 2.615 72 S HA 0.381 4.850 4.470 -0.003 0.000 0.268 72 S C -0.228 174.127 174.600 -0.408 0.000 1.146 72 S CA -0.143 57.889 58.200 -0.281 0.000 0.818 72 S CB 1.629 64.498 63.200 -0.553 0.000 1.111 72 S HN 1.115 nan 8.310 nan 0.000 0.465 73 N N 0.795 119.383 118.700 -0.186 0.000 2.314 73 N HA 0.319 5.057 4.740 -0.003 0.000 0.200 73 N C 0.488 175.454 175.510 -0.906 0.000 1.135 73 N CA 0.435 53.367 53.050 -0.196 0.000 0.835 73 N CB 0.439 38.971 38.487 0.076 0.000 0.989 73 N HN 1.003 nan 8.380 nan 0.000 0.478 74 G N -0.554 107.692 108.800 -0.925 0.000 2.619 74 G HA2 0.253 4.211 3.960 -0.003 0.000 0.305 74 G HA3 0.253 4.211 3.960 -0.003 0.000 0.305 74 G C 0.199 174.851 174.900 -0.414 0.000 1.330 74 G CA -0.046 44.553 45.100 -0.835 0.000 0.789 74 G HN 0.078 nan 8.290 nan 0.000 0.487 75 S N -0.195 115.478 115.700 -0.044 0.000 2.493 75 S HA -0.204 4.265 4.470 -0.003 0.000 0.243 75 S C 1.782 176.368 174.600 -0.024 0.000 0.991 75 S CA 2.018 60.230 58.200 0.021 0.000 0.957 75 S CB -0.711 62.535 63.200 0.078 0.000 0.756 75 S HN 0.858 nan 8.310 nan 0.000 0.521 76 H N 0.246 119.270 119.070 -0.075 0.000 2.561 76 H HA 0.082 4.636 4.556 -0.003 0.000 0.278 76 H C 1.510 176.793 175.328 -0.075 0.000 1.014 76 H CA 1.178 57.182 56.048 -0.073 0.000 1.211 76 H CB -1.516 28.195 29.762 -0.085 0.000 1.365 76 H HN 0.371 nan 8.280 nan 0.000 0.594 77 T N 1.456 115.775 114.554 -0.392 0.000 2.720 77 T HA -0.135 4.213 4.350 -0.003 0.000 0.268 77 T C 1.445 176.056 174.700 -0.149 0.000 1.037 77 T CA 1.639 63.569 62.100 -0.284 0.000 1.144 77 T CB -0.089 68.617 68.868 -0.270 0.000 0.864 77 T HN 0.450 nan 8.240 nan 0.000 0.444 78 D N 0.763 121.100 120.400 -0.106 0.000 2.149 78 D HA -0.037 4.601 4.640 -0.003 0.000 0.201 78 D C 2.307 178.579 176.300 -0.048 0.000 0.972 78 D CA 1.100 55.060 54.000 -0.067 0.000 0.835 78 D CB -0.429 40.344 40.800 -0.045 0.000 0.966 78 D HN 0.341 nan 8.370 nan 0.000 0.476 79 T N 1.469 116.005 114.554 -0.029 0.000 2.746 79 T HA -0.088 4.260 4.350 -0.003 0.000 0.267 79 T C 2.267 176.951 174.700 -0.025 0.000 1.039 79 T CA 0.688 62.779 62.100 -0.014 0.000 1.142 79 T CB -0.097 68.781 68.868 0.016 0.000 0.866 79 T HN 0.166 nan 8.240 nan 0.000 0.444 80 I N 1.246 121.797 120.570 -0.032 0.000 2.233 80 I HA -0.092 4.077 4.170 -0.003 0.000 0.243 80 I C 3.008 179.090 176.117 -0.060 0.000 1.093 80 I CA 0.996 62.270 61.300 -0.044 0.000 1.380 80 I CB -0.567 37.406 38.000 -0.044 0.000 1.067 80 I HN 0.178 nan 8.210 nan 0.000 0.413 81 A N 0.732 123.508 122.820 -0.074 0.000 1.908 81 A HA -0.258 4.061 4.320 -0.003 0.000 0.218 81 A C 1.926 179.475 177.584 -0.059 0.000 1.181 81 A CA 2.207 54.197 52.037 -0.079 0.000 0.627 81 A CB -0.659 18.285 19.000 -0.093 0.000 0.818 81 A HN 0.351 nan 8.150 nan 0.000 0.445 82 D N -0.168 120.203 120.400 -0.049 0.000 2.123 82 D HA -0.120 4.518 4.640 -0.003 0.000 0.196 82 D C 1.912 178.191 176.300 -0.036 0.000 0.992 82 D CA 1.136 55.113 54.000 -0.038 0.000 0.833 82 D CB -0.143 40.638 40.800 -0.032 0.000 0.954 82 D HN 0.229 nan 8.370 nan 0.000 0.455 83 K N 0.471 120.848 120.400 -0.039 0.000 2.097 83 K HA -0.026 4.292 4.320 -0.003 0.000 0.205 83 K C 2.249 178.824 176.600 -0.041 0.000 1.050 83 K CA 0.267 56.531 56.287 -0.039 0.000 0.938 83 K CB -0.653 31.821 32.500 -0.044 0.000 0.718 83 K HN 0.119 nan 8.250 nan 0.000 0.442 84 V N 1.608 121.494 119.914 -0.046 0.000 2.343 84 V HA -0.221 3.897 4.120 -0.003 0.000 0.247 84 V C 2.483 178.557 176.094 -0.033 0.000 1.051 84 V CA 1.912 64.186 62.300 -0.044 0.000 1.036 84 V CB -0.855 30.938 31.823 -0.051 0.000 0.654 84 V HN 0.262 nan 8.190 nan 0.000 0.451 85 A N -0.144 122.656 122.820 -0.034 0.000 1.940 85 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 85 A C 2.067 179.639 177.584 -0.020 0.000 1.176 85 A CA 1.715 53.737 52.037 -0.025 0.000 0.631 85 A CB -0.525 18.459 19.000 -0.027 0.000 0.814 85 A HN 0.541 nan 8.150 nan 0.000 0.446 86 L N -0.985 120.224 121.223 -0.023 0.000 2.591 86 L HA 0.263 4.601 4.340 -0.003 0.000 0.228 86 L C 0.988 177.846 176.870 -0.020 0.000 1.133 86 L CA 0.353 55.181 54.840 -0.020 0.000 0.880 86 L CB -0.644 41.402 42.059 -0.021 0.000 1.033 86 L HN 0.578 nan 8.230 nan 0.000 0.450 87 G N 1.505 110.291 108.800 -0.023 0.000 2.897 87 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.436 87 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.436 87 G C -0.880 174.001 174.900 -0.031 0.000 1.079 87 G CA -0.301 44.785 45.100 -0.023 0.000 1.090 87 G HN 0.141 nan 8.290 nan 0.000 0.480 88 M N 1.921 121.498 119.600 -0.039 0.000 2.323 88 M HA 0.323 4.802 4.480 -0.003 0.000 0.278 88 M C -0.037 176.224 176.300 -0.066 0.000 1.069 88 M CA -0.772 54.496 55.300 -0.053 0.000 0.950 88 M CB 1.111 33.677 32.600 -0.057 0.000 1.879 88 M HN 0.882 nan 8.290 nan 0.000 0.491 89 N N 3.811 122.462 118.700 -0.081 0.000 2.344 89 N HA 0.127 4.866 4.740 -0.003 0.000 0.236 89 N C 0.554 175.967 175.510 -0.161 0.000 1.279 89 N CA -0.409 52.578 53.050 -0.105 0.000 0.882 89 N CB 0.614 39.028 38.487 -0.122 0.000 1.110 89 N HN 0.753 nan 8.380 nan 0.000 0.436 90 L N -0.505 120.616 121.223 -0.170 0.000 1.990 90 L HA -0.211 4.127 4.340 -0.003 0.000 0.213 90 L C 2.827 179.456 176.870 -0.402 0.000 1.072 90 L CA 1.546 56.269 54.840 -0.196 0.000 0.755 90 L CB -0.592 41.454 42.059 -0.022 0.000 0.889 90 L HN 0.706 nan 8.230 nan 0.000 0.432 91 R N 0.343 120.317 120.500 -0.876 0.000 2.094 91 R HA -0.208 4.130 4.340 -0.003 0.000 0.239 91 R C 1.981 178.052 176.300 -0.381 0.000 1.137 91 R CA 2.281 57.838 56.100 -0.905 0.000 0.943 91 R CB -0.260 29.362 30.300 -1.130 0.000 0.850 91 R HN 0.369 nan 8.270 nan 0.000 0.433 92 D N 0.036 120.263 120.400 -0.288 0.000 2.117 92 D HA -0.123 4.515 4.640 -0.003 0.000 0.197 92 D C 1.769 177.992 176.300 -0.128 0.000 0.987 92 D CA 1.472 55.371 54.000 -0.167 0.000 0.829 92 D CB -0.354 40.367 40.800 -0.130 0.000 0.961 92 D HN 0.386 nan 8.370 nan 0.000 0.460 93 A N 0.819 123.562 122.820 -0.129 0.000 1.908 93 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 93 A C 2.395 179.934 177.584 -0.074 0.000 1.181 93 A CA 1.131 53.114 52.037 -0.090 0.000 0.627 93 A CB -0.735 18.213 19.000 -0.086 0.000 0.818 93 A HN 0.214 nan 8.150 nan 0.000 0.445 94 I N -0.769 119.749 120.570 -0.087 0.000 2.233 94 I HA -0.132 4.036 4.170 -0.003 0.000 0.243 94 I C 2.742 178.829 176.117 -0.049 0.000 1.093 94 I CA 0.953 62.224 61.300 -0.048 0.000 1.380 94 I CB -0.696 37.286 38.000 -0.030 0.000 1.067 94 I HN 0.401 nan 8.210 nan 0.000 0.413 95 G N 1.308 110.063 108.800 -0.075 0.000 2.459 95 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.217 95 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.217 95 G C 1.647 176.514 174.900 -0.056 0.000 1.183 95 G CA 0.842 45.903 45.100 -0.064 0.000 0.776 95 G HN 0.263 nan 8.290 nan 0.000 0.552 96 L N 1.166 122.354 121.223 -0.059 0.000 2.046 96 L HA -0.012 4.326 4.340 -0.003 0.000 0.208 96 L C 2.902 179.746 176.870 -0.044 0.000 1.077 96 L CA 2.499 57.309 54.840 -0.050 0.000 0.747 96 L CB -0.647 41.383 42.059 -0.049 0.000 0.896 96 L HN 0.190 nan 8.230 nan 0.000 0.432 97 S N -0.388 115.289 115.700 -0.039 0.000 2.355 97 S HA -0.115 4.353 4.470 -0.003 0.000 0.222 97 S C 1.934 176.504 174.600 -0.051 0.000 1.031 97 S CA 1.636 59.819 58.200 -0.027 0.000 0.993 97 S CB -0.474 62.729 63.200 0.004 0.000 0.859 97 S HN 0.461 nan 8.310 nan 0.000 0.453 98 L N 0.830 122.015 121.223 -0.063 0.000 2.056 98 L HA -0.068 4.270 4.340 -0.003 0.000 0.207 98 L C 2.434 179.248 176.870 -0.094 0.000 1.078 98 L CA 0.702 55.477 54.840 -0.109 0.000 0.749 98 L CB -0.588 41.416 42.059 -0.091 0.000 0.901 98 L HN 0.277 nan 8.230 nan 0.000 0.433 99 L N 0.336 121.519 121.223 -0.066 0.000 2.042 99 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 99 L C 2.530 179.361 176.870 -0.065 0.000 1.076 99 L CA 2.153 56.959 54.840 -0.056 0.000 0.749 99 L CB -0.659 41.374 42.059 -0.044 0.000 0.893 99 L HN 0.143 nan 8.230 nan 0.000 0.432 100 A N -0.939 121.842 122.820 -0.064 0.000 1.855 100 A HA -0.090 4.228 4.320 -0.003 0.000 0.213 100 A C 2.162 179.697 177.584 -0.083 0.000 1.195 100 A CA 1.685 53.685 52.037 -0.063 0.000 0.610 100 A CB -0.454 18.517 19.000 -0.047 0.000 0.837 100 A HN 0.443 nan 8.150 nan 0.000 0.444 101 M N -1.139 118.406 119.600 -0.092 0.000 2.086 101 M HA -0.026 4.452 4.480 -0.003 0.000 0.261 101 M C 0.630 176.828 176.300 -0.171 0.000 1.067 101 M CA 1.345 56.577 55.300 -0.113 0.000 1.116 101 M CB -1.456 31.065 32.600 -0.131 0.000 1.348 101 M HN 0.520 nan 8.290 nan 0.000 0.407 102 D N -1.121 119.167 120.400 -0.187 0.000 9.948 102 D HA -0.184 4.454 4.640 -0.003 0.000 0.354 102 D C -0.588 175.563 176.300 -0.250 0.000 2.964 102 D CA 0.726 54.593 54.000 -0.221 0.000 2.324 102 D CB -0.470 40.141 40.800 -0.315 0.000 1.175 102 D HN 0.331 nan 8.370 nan 0.000 1.063 103 Y N 0.027 120.242 120.300 -0.143 0.000 2.426 103 Y HA 0.433 4.981 4.550 -0.003 0.000 0.344 103 Y C 0.997 176.778 175.900 -0.198 0.000 1.256 103 Y CA -0.460 57.535 58.100 -0.175 0.000 1.451 103 Y CB 0.171 38.556 38.460 -0.124 0.000 1.342 103 Y HN 0.157 nan 8.280 nan 0.000 0.600 104 E N 2.019 122.141 120.200 -0.130 0.000 2.373 104 E HA 0.071 4.419 4.350 -0.003 0.000 0.267 104 E C -0.443 176.113 176.600 -0.074 0.000 1.032 104 E CA -0.630 55.512 56.400 -0.430 0.000 0.889 104 E CB 0.532 29.609 29.700 -1.039 0.000 0.984 104 E HN 0.432 nan 8.360 nan 0.000 0.425 105 K N 3.589 124.009 120.400 0.034 0.000 3.006 105 K HA 0.076 4.395 4.320 -0.003 0.000 0.262 105 K C -0.562 176.191 176.600 0.255 0.000 1.289 105 K CA -0.043 56.358 56.287 0.191 0.000 1.245 105 K CB -0.785 31.808 32.500 0.156 0.000 1.614 105 K HN 0.489 nan 8.250 nan 0.000 0.322 106 D N -1.674 118.846 120.400 0.200 0.000 2.588 106 D HA 0.116 4.754 4.640 -0.003 0.000 0.268 106 D C 0.671 177.062 176.300 0.152 0.000 1.176 106 D CA -0.694 53.434 54.000 0.213 0.000 1.080 106 D CB 0.533 41.464 40.800 0.218 0.000 1.186 106 D HN -0.052 nan 8.370 nan 0.000 0.619 107 E N -0.922 119.359 120.200 0.135 0.000 2.472 107 E HA -0.009 4.339 4.350 -0.003 0.000 0.200 107 E C 1.058 177.696 176.600 0.063 0.000 1.046 107 E CA 0.532 56.986 56.400 0.091 0.000 0.871 107 E CB -0.028 29.719 29.700 0.079 0.000 0.806 107 E HN 0.401 nan 8.360 nan 0.000 0.533 108 L N 0.031 121.302 121.223 0.080 0.000 2.858 108 L HA 0.144 4.482 4.340 -0.003 0.000 0.251 108 L C -0.129 176.771 176.870 0.050 0.000 1.149 108 L CA -0.279 54.596 54.840 0.058 0.000 0.955 108 L CB 0.185 42.293 42.059 0.080 0.000 1.289 108 L HN -0.046 nan 8.230 nan 0.000 0.542 109 N N 0.548 119.280 118.700 0.053 0.000 2.721 109 N HA -0.146 4.592 4.740 -0.003 0.000 0.249 109 N C 0.079 175.595 175.510 0.010 0.000 1.072 109 N CA 1.013 54.063 53.050 -0.000 0.000 0.710 109 N CB -1.789 36.491 38.487 -0.345 0.000 0.993 109 N HN 0.203 nan 8.380 nan 0.000 0.547 110 T N 1.740 116.335 114.554 0.069 0.000 2.800 110 T HA 0.089 4.437 4.350 -0.003 0.000 0.283 110 T C -1.946 172.710 174.700 -0.073 0.000 0.999 110 T CA -0.154 61.963 62.100 0.029 0.000 1.176 110 T CB 0.569 69.438 68.868 0.002 0.000 0.973 110 T HN 0.125 nan 8.240 nan 0.000 0.519 111 P HA 0.224 nan 4.420 nan 0.000 0.272 111 P C -0.072 177.127 177.300 -0.167 0.000 1.230 111 P CA -0.360 62.676 63.100 -0.106 0.000 0.788 111 P CB 0.598 32.226 31.700 -0.120 0.000 0.949 112 R N 1.927 122.313 120.500 -0.189 0.000 2.338 112 R HA 0.558 4.897 4.340 -0.003 0.000 0.317 112 R C -0.043 176.162 176.300 -0.158 0.000 0.968 112 R CA -0.642 55.275 56.100 -0.305 0.000 0.849 112 R CB 0.562 30.450 30.300 -0.687 0.000 1.128 112 R HN 0.524 nan 8.270 nan 0.000 0.448 113 I N -0.801 119.778 120.570 0.014 0.000 2.846 113 I HA 0.955 5.123 4.170 -0.003 0.000 0.307 113 I C -0.617 175.599 176.117 0.165 0.000 1.053 113 I CA -1.003 60.329 61.300 0.052 0.000 1.050 113 I CB 2.397 40.408 38.000 0.018 0.000 1.239 113 I HN 0.625 nan 8.210 nan 0.000 0.439 114 A N 2.787 125.663 122.820 0.093 0.000 2.586 114 A HA 0.962 5.280 4.320 -0.003 0.000 0.291 114 A C -1.534 176.070 177.584 0.034 0.000 1.062 114 A CA -0.189 51.888 52.037 0.066 0.000 0.666 114 A CB 1.384 20.445 19.000 0.101 0.000 1.281 114 A HN 1.702 nan 8.150 nan 0.000 0.421 115 A N -0.666 122.155 122.820 0.002 0.000 2.604 115 A HA 1.035 5.353 4.320 -0.003 0.000 0.295 115 A C -0.620 176.938 177.584 -0.042 0.000 1.067 115 A CA 0.100 52.134 52.037 -0.004 0.000 0.683 115 A CB 1.062 20.049 19.000 -0.022 0.000 1.281 115 A HN 2.676 nan 8.150 nan 0.000 0.407 116 A N 0.653 123.460 122.820 -0.022 0.000 2.520 116 A HA 0.847 5.165 4.320 -0.003 0.000 0.298 116 A C -1.197 176.370 177.584 -0.028 0.000 1.051 116 A CA -0.249 51.754 52.037 -0.057 0.000 0.690 116 A CB 1.116 20.095 19.000 -0.035 0.000 1.281 116 A HN 1.979 nan 8.150 nan 0.000 0.402 117 I N 2.003 122.531 120.570 -0.070 0.000 2.692 117 I HA 0.562 4.730 4.170 -0.003 0.000 0.293 117 I C -1.320 174.853 176.117 0.092 0.000 1.200 117 I CA -0.555 60.746 61.300 0.002 0.000 1.036 117 I CB 2.190 40.172 38.000 -0.030 0.000 1.258 117 I HN 1.018 nan 8.210 nan 0.000 0.421 118 N N 3.984 122.761 118.700 0.129 0.000 3.283 118 N HA 0.477 5.215 4.740 -0.003 0.000 0.338 118 N C 0.697 176.284 175.510 0.128 0.000 1.517 118 N CA -0.115 53.043 53.050 0.179 0.000 0.733 118 N CB 0.358 38.914 38.487 0.115 0.000 1.797 118 N HN 0.472 nan 8.380 nan 0.000 0.637 119 G N -0.954 107.902 108.800 0.093 0.000 2.442 119 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.219 119 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.219 119 G C 0.946 175.857 174.900 0.018 0.000 1.141 119 G CA 1.696 46.816 45.100 0.033 0.000 0.763 119 G HN 0.734 nan 8.290 nan 0.000 0.554 120 S N -0.708 115.011 115.700 0.031 0.000 2.514 120 S HA 0.273 4.741 4.470 -0.003 0.000 0.223 120 S C 0.557 175.168 174.600 0.018 0.000 1.046 120 S CA 0.235 58.447 58.200 0.020 0.000 0.914 120 S CB 0.385 63.601 63.200 0.026 0.000 0.807 120 S HN 0.676 nan 8.310 nan 0.000 0.497 121 E N 0.141 120.364 120.200 0.039 0.000 2.456 121 E HA 0.827 5.175 4.350 -0.003 0.000 0.276 121 E C -1.379 175.238 176.600 0.028 0.000 0.981 121 E CA -1.583 54.831 56.400 0.024 0.000 0.814 121 E CB 1.731 31.495 29.700 0.106 0.000 1.382 121 E HN 0.238 nan 8.360 nan 0.000 0.459 122 A N 0.728 123.505 122.820 -0.072 0.000 2.547 122 A HA 0.726 5.044 4.320 -0.003 0.000 0.297 122 A C -1.901 175.545 177.584 -0.230 0.000 1.056 122 A CA -0.648 51.356 52.037 -0.055 0.000 0.688 122 A CB 0.960 19.891 19.000 -0.114 0.000 1.282 122 A HN 0.436 nan 8.150 nan 0.000 0.400 123 F N 0.465 120.383 119.950 -0.054 0.000 2.588 123 F HA 0.764 5.290 4.527 -0.002 0.000 0.314 123 F C -0.165 175.605 175.800 -0.050 0.000 1.069 123 F CA -0.620 57.352 58.000 -0.046 0.000 0.931 123 F CB 2.301 41.278 39.000 -0.038 0.000 1.260 123 F HN 0.605 nan 8.300 nan 0.000 0.465 124 I N 0.890 121.536 120.570 0.127 0.000 2.730 124 I HA 0.886 5.055 4.170 -0.003 0.000 0.298 124 I C -0.863 175.297 176.117 0.071 0.000 1.089 124 I CA -0.235 61.102 61.300 0.060 0.000 1.041 124 I CB 2.045 40.047 38.000 0.003 0.000 1.235 124 I HN 0.662 nan 8.210 nan 0.000 0.423 125 G N 6.530 115.356 108.800 0.045 0.000 2.684 125 G HA2 0.672 4.630 3.960 -0.003 0.000 0.290 125 G HA3 0.672 4.630 3.960 -0.003 0.000 0.290 125 G C -2.212 172.689 174.900 0.002 0.000 1.425 125 G CA -0.539 44.577 45.100 0.027 0.000 0.822 125 G HN 0.741 nan 8.290 nan 0.000 0.482 126 I N -0.337 120.223 120.570 -0.017 0.000 2.841 126 I HA 0.711 4.879 4.170 -0.003 0.000 0.298 126 I C -1.679 174.412 176.117 -0.045 0.000 1.304 126 I CA -1.129 60.147 61.300 -0.040 0.000 1.019 126 I CB 2.288 40.260 38.000 -0.047 0.000 1.282 126 I HN 0.586 nan 8.210 nan 0.000 0.432 127 V N 6.369 126.246 119.914 -0.060 0.000 2.577 127 V HA 0.814 4.932 4.120 -0.003 0.000 0.303 127 V C -0.479 175.616 176.094 0.000 0.000 1.042 127 V CA 0.422 62.702 62.300 -0.033 0.000 0.872 127 V CB 2.046 33.835 31.823 -0.056 0.000 0.998 127 V HN 0.961 nan 8.190 nan 0.000 0.423 128 T N 3.126 117.695 114.554 0.024 0.000 2.804 128 T HA 0.694 5.042 4.350 -0.003 0.000 0.290 128 T C 1.026 175.703 174.700 -0.039 0.000 1.099 128 T CA -0.034 62.057 62.100 -0.016 0.000 1.011 128 T CB 1.629 70.448 68.868 -0.082 0.000 1.291 128 T HN 1.242 nan 8.240 nan 0.000 0.523 129 A N -0.034 122.552 122.820 -0.390 0.000 2.125 129 A HA 0.042 4.360 4.320 -0.003 0.000 0.219 129 A C 1.503 179.007 177.584 -0.134 0.000 1.156 129 A CA 1.508 53.270 52.037 -0.457 0.000 0.671 129 A CB -0.828 17.753 19.000 -0.699 0.000 0.794 129 A HN 0.806 nan 8.150 nan 0.000 0.459 130 D N -1.503 118.837 120.400 -0.100 0.000 2.379 130 D HA 0.371 5.009 4.640 -0.003 0.000 0.208 130 D C 0.917 177.204 176.300 -0.023 0.000 1.065 130 D CA 1.238 55.207 54.000 -0.052 0.000 0.848 130 D CB 0.769 41.537 40.800 -0.055 0.000 0.949 130 D HN 0.496 nan 8.370 nan 0.000 0.509 131 G N 0.089 108.883 108.800 -0.010 0.000 2.327 131 G HA2 0.350 4.308 3.960 -0.003 0.000 0.291 131 G HA3 0.350 4.308 3.960 -0.003 0.000 0.291 131 G C -2.353 172.547 174.900 0.001 0.000 1.290 131 G CA -0.859 44.240 45.100 -0.001 0.000 0.857 131 G HN 0.067 nan 8.290 nan 0.000 0.520 132 L N 0.055 121.275 121.223 -0.005 0.000 2.431 132 L HA 0.958 5.296 4.340 -0.003 0.000 0.266 132 L C -0.662 176.202 176.870 -0.010 0.000 0.978 132 L CA -0.678 54.156 54.840 -0.010 0.000 0.822 132 L CB 2.018 44.070 42.059 -0.012 0.000 1.310 132 L HN 0.912 nan 8.230 nan 0.000 0.409 133 M N 5.592 125.186 119.600 -0.011 0.000 2.322 133 M HA 0.633 5.112 4.480 -0.003 0.000 0.286 133 M C -2.219 174.087 176.300 0.011 0.000 1.111 133 M CA -0.483 54.816 55.300 -0.001 0.000 0.941 133 M CB 2.062 34.657 32.600 -0.008 0.000 1.671 133 M HN 0.437 nan 8.290 nan 0.000 0.470 134 V N 3.652 123.586 119.914 0.034 0.000 2.569 134 V HA 0.689 4.807 4.120 -0.003 0.000 0.301 134 V C -0.674 175.505 176.094 0.142 0.000 1.044 134 V CA -0.475 61.871 62.300 0.077 0.000 0.874 134 V CB 2.040 33.891 31.823 0.046 0.000 1.002 134 V HN 0.963 nan 8.190 nan 0.000 0.424 135 S N 3.901 119.707 115.700 0.178 0.000 2.564 135 S HA 0.703 5.171 4.470 -0.003 0.000 0.274 135 S C -0.685 173.918 174.600 0.005 0.000 1.124 135 S CA -1.009 57.279 58.200 0.148 0.000 0.869 135 S CB 2.091 65.311 63.200 0.033 0.000 1.105 135 S HN 0.756 nan 8.310 nan 0.000 0.472 136 R N 1.215 121.555 120.500 -0.266 0.000 2.522 136 R HA 0.349 4.687 4.340 -0.003 0.000 0.284 136 R C -0.820 175.216 176.300 -0.439 0.000 1.032 136 R CA -0.251 55.339 56.100 -0.850 0.000 1.049 136 R CB 0.124 30.051 30.300 -0.623 0.000 0.956 136 R HN 0.607 nan 8.270 nan 0.000 0.422 137 V N 8.135 127.781 119.914 -0.446 0.000 2.488 137 V HA 0.179 4.297 4.120 -0.003 0.000 0.277 137 V C -1.626 174.351 176.094 -0.195 0.000 1.046 137 V CA -1.401 60.758 62.300 -0.235 0.000 0.986 137 V CB 1.012 32.718 31.823 -0.195 0.000 0.989 137 V HN 0.858 nan 8.190 nan 0.000 0.475 138 P HA 0.100 nan 4.420 nan 0.000 0.267 138 P C 0.414 177.674 177.300 -0.066 0.000 1.205 138 P CA -0.065 62.985 63.100 -0.084 0.000 0.765 138 P CB 1.093 32.766 31.700 -0.046 0.000 0.828 139 E N 2.688 122.851 120.200 -0.062 0.000 2.204 139 E HA -0.173 4.176 4.350 -0.003 0.000 0.194 139 E C 1.615 178.209 176.600 -0.010 0.000 0.989 139 E CA 1.115 57.490 56.400 -0.043 0.000 0.824 139 E CB -0.067 29.610 29.700 -0.038 0.000 0.756 139 E HN 0.686 nan 8.360 nan 0.000 0.477 140 E N 0.339 120.537 120.200 -0.003 0.000 2.338 140 E HA -0.077 4.271 4.350 -0.003 0.000 0.197 140 E C 0.663 177.288 176.600 0.042 0.000 1.007 140 E CA 0.790 57.201 56.400 0.018 0.000 0.849 140 E CB 0.026 29.734 29.700 0.013 0.000 0.774 140 E HN -0.058 nan 8.360 nan 0.000 0.506 141 T N 0.262 114.843 114.554 0.044 0.000 3.087 141 T HA 0.282 4.630 4.350 -0.003 0.000 0.351 141 T C -3.026 171.731 174.700 0.096 0.000 1.520 141 T CA -1.645 60.508 62.100 0.088 0.000 1.111 141 T CB 1.881 70.807 68.868 0.097 0.000 1.353 141 T HN -0.222 nan 8.240 nan 0.000 0.481 142 P HA 0.463 nan 4.420 nan 0.000 0.274 142 P C -0.754 176.682 177.300 0.227 0.000 1.231 142 P CA -0.405 62.806 63.100 0.184 0.000 0.790 142 P CB 0.742 32.701 31.700 0.431 0.000 0.951 143 V N 0.145 120.163 119.914 0.173 0.000 3.141 143 V HA 0.861 4.979 4.120 -0.003 0.000 0.312 143 V C -1.201 175.084 176.094 0.318 0.000 1.157 143 V CA -1.077 61.351 62.300 0.212 0.000 1.041 143 V CB 1.794 33.651 31.823 0.057 0.000 1.071 143 V HN 0.652 nan 8.190 nan 0.000 0.441 144 Y N 0.209 120.612 120.300 0.171 0.000 2.625 144 Y HA 0.903 5.451 4.550 -0.003 0.000 0.338 144 Y C -1.237 174.724 175.900 0.101 0.000 1.123 144 Y CA -1.313 56.899 58.100 0.187 0.000 1.046 144 Y CB 1.951 40.658 38.460 0.410 0.000 1.299 144 Y HN 0.937 nan 8.280 nan 0.000 0.464 145 I N 1.900 122.537 120.570 0.111 0.000 3.004 145 I HA 0.685 4.853 4.170 -0.003 0.000 0.305 145 I C -1.315 174.811 176.117 0.015 0.000 1.312 145 I CA -0.578 60.685 61.300 -0.062 0.000 0.992 145 I CB 2.434 40.395 38.000 -0.064 0.000 1.282 145 I HN 1.048 nan 8.210 nan 0.000 0.449 146 S N 1.144 116.795 115.700 -0.082 0.000 2.697 146 S HA 0.422 4.891 4.470 -0.003 0.000 0.289 146 S C 0.386 174.856 174.600 -0.218 0.000 1.149 146 S CA 0.187 58.303 58.200 -0.139 0.000 0.850 146 S CB 1.530 64.620 63.200 -0.183 0.000 1.151 146 S HN 0.768 nan 8.310 nan 0.000 0.491 147 T N -2.136 112.191 114.554 -0.377 0.000 3.043 147 T HA 0.230 4.578 4.350 -0.003 0.000 0.263 147 T C -0.066 174.258 174.700 -0.626 0.000 1.094 147 T CA 0.490 62.248 62.100 -0.569 0.000 1.127 147 T CB -0.727 67.633 68.868 -0.847 0.000 0.905 147 T HN 0.648 nan 8.240 nan 0.000 0.490 148 Y N 0.847 121.062 120.300 -0.143 0.000 2.425 148 Y HA 0.531 5.080 4.550 -0.003 0.000 0.344 148 Y C 0.714 176.538 175.900 -0.127 0.000 0.969 148 Y CA -1.366 56.660 58.100 -0.124 0.000 1.052 148 Y CB 1.661 40.040 38.460 -0.134 0.000 1.215 148 Y HN -0.134 nan 8.280 nan 0.000 0.451 149 E N -0.194 120.057 120.200 0.085 0.000 4.027 149 E HA -0.335 4.014 4.350 -0.003 0.000 0.194 149 E C 0.524 177.104 176.600 -0.032 0.000 1.213 149 E CA 1.468 57.881 56.400 0.021 0.000 2.285 149 E CB -0.893 28.819 29.700 0.020 0.000 1.825 149 E HN 0.679 nan 8.360 nan 0.000 0.363 150 Q N 2.646 122.396 119.800 -0.083 0.000 3.159 150 Q HA 0.155 4.493 4.340 -0.003 0.000 0.280 150 Q C 0.134 176.053 176.000 -0.136 0.000 1.403 150 Q CA 0.982 56.708 55.803 -0.129 0.000 0.957 150 Q CB -0.700 27.928 28.738 -0.183 0.000 1.729 150 Q HN 0.423 nan 8.270 nan 0.000 0.551 151 T N -0.852 113.644 114.554 -0.098 0.000 3.393 151 T HA 0.214 4.562 4.350 -0.003 0.000 0.248 151 T C -0.127 174.521 174.700 -0.088 0.000 0.992 151 T CA -0.214 61.831 62.100 -0.092 0.000 0.929 151 T CB -0.526 68.302 68.868 -0.067 0.000 1.065 151 T HN 0.566 nan 8.240 nan 0.000 0.597 152 E N -0.919 119.214 120.200 -0.112 0.000 2.375 152 E HA 0.501 4.849 4.350 -0.003 0.000 0.280 152 E C -3.449 173.062 176.600 -0.149 0.000 0.972 152 E CA -2.848 53.492 56.400 -0.101 0.000 0.782 152 E CB 0.717 30.370 29.700 -0.078 0.000 1.229 152 E HN -0.057 nan 8.360 nan 0.000 0.439 153 P HA 0.128 nan 4.420 nan 0.000 0.264 153 P C -1.183 176.000 177.300 -0.196 0.000 1.183 153 P CA 0.289 63.299 63.100 -0.151 0.000 0.763 153 P CB 0.644 32.294 31.700 -0.083 0.000 0.807 154 A N 2.895 125.522 122.820 -0.321 0.000 2.359 154 A HA 0.693 5.011 4.320 -0.003 0.000 0.303 154 A C -0.240 177.309 177.584 -0.058 0.000 1.066 154 A CA -0.687 51.179 52.037 -0.285 0.000 0.730 154 A CB 1.225 19.884 19.000 -0.569 0.000 1.211 154 A HN 0.541 nan 8.150 nan 0.000 0.439 155 A N 1.433 124.296 122.820 0.072 0.000 2.483 155 A HA 0.609 4.928 4.320 -0.003 0.000 0.238 155 A C 0.513 178.296 177.584 0.332 0.000 1.070 155 A CA 0.859 53.004 52.037 0.180 0.000 0.770 155 A CB 0.158 19.233 19.000 0.124 0.000 1.008 155 A HN 1.786 nan 8.150 nan 0.000 0.497 156 T N 0.674 115.465 114.554 0.395 0.000 3.041 156 T HA 0.325 4.673 4.350 -0.003 0.000 0.321 156 T C -1.055 173.900 174.700 0.425 0.000 1.184 156 T CA -0.524 61.852 62.100 0.460 0.000 1.050 156 T CB 1.139 70.418 68.868 0.685 0.000 1.159 156 T HN 0.705 nan 8.240 nan 0.000 0.469 157 E N 3.841 124.243 120.200 0.336 0.000 1.941 157 E HA 0.244 4.592 4.350 -0.003 0.000 0.275 157 E C -1.105 175.665 176.600 0.282 0.000 1.113 157 E CA -0.375 56.179 56.400 0.257 0.000 0.878 157 E CB 0.145 29.937 29.700 0.153 0.000 1.070 157 E HN 0.480 nan 8.360 nan 0.000 0.399 158 F N 5.634 125.695 119.950 0.185 0.000 2.334 158 F HA 0.157 4.682 4.527 -0.003 0.000 0.365 158 F C 0.119 175.712 175.800 -0.345 0.000 1.124 158 F CA -0.760 57.248 58.000 0.014 0.000 1.166 158 F CB 0.260 39.412 39.000 0.254 0.000 1.355 158 F HN 0.198 nan 8.300 nan 0.000 0.532 159 K N 4.656 124.555 120.400 -0.835 0.000 2.227 159 K HA 0.841 5.159 4.320 -0.003 0.000 0.280 159 K C -1.161 175.035 176.600 -0.673 0.000 1.041 159 K CA -0.610 55.330 56.287 -0.578 0.000 0.905 159 K CB 1.516 33.721 32.500 -0.491 0.000 1.068 159 K HN 0.536 nan 8.250 nan 0.000 0.470 160 A N 1.927 124.552 122.820 -0.324 0.000 2.583 160 A HA 0.542 4.860 4.320 -0.003 0.000 0.298 160 A C -0.161 177.253 177.584 -0.284 0.000 1.055 160 A CA -0.537 51.328 52.037 -0.286 0.000 0.714 160 A CB 1.332 20.217 19.000 -0.191 0.000 1.277 160 A HN 0.788 nan 8.150 nan 0.000 0.406 161 G N 0.129 108.648 108.800 -0.468 0.000 3.441 161 G HA2 0.537 4.495 3.960 -0.003 0.000 0.263 161 G HA3 0.537 4.495 3.960 -0.003 0.000 0.263 161 G C 0.229 174.441 174.900 -1.147 0.000 1.014 161 G CA 0.885 45.583 45.100 -0.670 0.000 0.833 161 G HN 1.956 nan 8.290 nan 0.000 0.514 162 S N -1.239 113.794 115.700 -1.111 0.000 2.587 162 S HA 0.563 5.031 4.470 -0.003 0.000 0.269 162 S C -2.494 171.939 174.600 -0.279 0.000 1.154 162 S CA -0.826 56.940 58.200 -0.725 0.000 0.824 162 S CB 2.246 65.257 63.200 -0.314 0.000 1.118 162 S HN -0.137 nan 8.310 nan 0.000 0.462 163 P HA -0.085 nan 4.420 nan 0.000 0.217 163 P C 0.879 178.248 177.300 0.114 0.000 1.150 163 P CA 1.482 64.707 63.100 0.207 0.000 0.832 163 P CB 0.021 31.861 31.700 0.233 0.000 0.787 164 E N 0.628 120.853 120.200 0.041 0.000 2.051 164 E HA -0.173 4.176 4.350 -0.003 0.000 0.192 164 E C 2.176 178.788 176.600 0.020 0.000 0.991 164 E CA 1.341 57.758 56.400 0.029 0.000 0.799 164 E CB -0.762 28.939 29.700 0.001 0.000 0.748 164 E HN 0.428 nan 8.360 nan 0.000 0.449 165 E N 0.168 120.348 120.200 -0.032 0.000 2.077 165 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 165 E C 2.050 178.661 176.600 0.019 0.000 0.989 165 E CA 0.944 57.315 56.400 -0.048 0.000 0.800 165 E CB -0.175 29.438 29.700 -0.145 0.000 0.746 165 E HN 0.275 nan 8.360 nan 0.000 0.452 166 A N 1.490 124.361 122.820 0.086 0.000 1.883 166 A HA -0.173 4.146 4.320 -0.003 0.000 0.217 166 A C 2.396 180.167 177.584 0.311 0.000 1.186 166 A CA 1.861 54.081 52.037 0.304 0.000 0.624 166 A CB -0.749 18.476 19.000 0.375 0.000 0.822 166 A HN 0.307 nan 8.150 nan 0.000 0.444 167 A N -0.447 122.494 122.820 0.201 0.000 1.902 167 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 167 A C 1.979 179.620 177.584 0.095 0.000 1.181 167 A CA 2.149 54.278 52.037 0.152 0.000 0.623 167 A CB -0.476 18.596 19.000 0.120 0.000 0.818 167 A HN 0.550 nan 8.150 nan 0.000 0.443 168 E N -0.811 119.434 120.200 0.076 0.000 2.110 168 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 168 E C 1.601 178.216 176.600 0.026 0.000 0.988 168 E CA 1.320 57.745 56.400 0.042 0.000 0.804 168 E CB -0.483 29.238 29.700 0.034 0.000 0.745 168 E HN 0.518 nan 8.360 nan 0.000 0.458 169 F N 0.517 120.375 119.950 -0.153 0.000 2.113 169 F HA -0.026 4.499 4.527 -0.003 0.000 0.297 169 F C 2.160 177.781 175.800 -0.299 0.000 1.103 169 F CA 1.424 59.251 58.000 -0.288 0.000 1.248 169 F CB -0.298 38.325 39.000 -0.628 0.000 0.999 169 F HN 0.129 nan 8.300 nan 0.000 0.475 170 I N -0.552 119.853 120.570 -0.275 0.000 2.830 170 I HA -0.183 3.985 4.170 -0.003 0.000 0.263 170 I C 1.806 177.751 176.117 -0.287 0.000 1.230 170 I CA 0.663 61.612 61.300 -0.584 0.000 1.480 170 I CB -0.031 37.806 38.000 -0.271 0.000 1.095 170 I HN 0.253 nan 8.210 nan 0.000 0.455 171 L N 0.348 121.489 121.223 -0.137 0.000 2.168 171 L HA 0.017 4.355 4.340 -0.003 0.000 0.203 171 L C 1.806 178.649 176.870 -0.045 0.000 1.078 171 L CA 1.713 56.523 54.840 -0.048 0.000 0.780 171 L CB -0.189 41.863 42.059 -0.013 0.000 0.939 171 L HN 0.010 nan 8.230 nan 0.000 0.451 172 K N -1.583 118.757 120.400 -0.100 0.000 2.538 172 K HA 0.314 4.632 4.320 -0.003 0.000 0.215 172 K C 0.848 177.335 176.600 -0.187 0.000 1.345 172 K CA 0.332 56.559 56.287 -0.101 0.000 0.985 172 K CB 0.644 33.109 32.500 -0.058 0.000 1.116 172 K HN 0.259 nan 8.250 nan 0.000 0.582 173 G N 0.895 109.480 108.800 -0.359 0.000 2.634 173 G HA2 0.370 4.328 3.960 -0.003 0.000 0.255 173 G HA3 0.370 4.328 3.960 -0.003 0.000 0.255 173 G C 0.786 175.243 174.900 -0.738 0.000 1.205 173 G CA 0.109 44.854 45.100 -0.591 0.000 0.884 173 G HN 0.199 nan 8.290 nan 0.000 0.549 174 G N 0.590 109.128 108.800 -0.436 0.000 2.606 174 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.497 174 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.497 174 G C 1.408 176.082 174.900 -0.377 0.000 1.309 174 G CA 1.292 46.255 45.100 -0.228 0.000 0.936 174 G HN 1.036 nan 8.290 nan 0.000 0.550 175 E N 0.304 120.221 120.200 -0.471 0.000 2.209 175 E HA -0.151 4.197 4.350 -0.003 0.000 0.196 175 E C 2.321 178.261 176.600 -1.100 0.000 0.993 175 E CA 2.054 58.039 56.400 -0.692 0.000 0.819 175 E CB -0.466 28.860 29.700 -0.624 0.000 0.745 175 E HN 0.616 nan 8.360 nan 0.000 0.477 176 F N 1.735 121.332 119.950 -0.589 0.000 2.451 176 F HA 0.098 4.623 4.527 -0.003 0.000 0.299 176 F C 2.663 178.203 175.800 -0.433 0.000 1.101 176 F CA 0.692 58.428 58.000 -0.440 0.000 1.436 176 F CB -0.388 38.452 39.000 -0.266 0.000 1.074 176 F HN 0.091 nan 8.300 nan 0.000 0.553 177 A N 0.312 122.940 122.820 -0.321 0.000 1.972 177 A HA -0.028 4.290 4.320 -0.003 0.000 0.219 177 A C 2.378 179.819 177.584 -0.239 0.000 1.169 177 A CA 1.508 53.414 52.037 -0.218 0.000 0.635 177 A CB -1.000 17.882 19.000 -0.197 0.000 0.810 177 A HN 0.299 nan 8.150 nan 0.000 0.446 178 A N -1.039 121.515 122.820 -0.443 0.000 2.119 178 A HA 0.305 4.624 4.320 -0.003 0.000 0.216 178 A C 0.271 177.724 177.584 -0.217 0.000 1.152 178 A CA 0.040 51.859 52.037 -0.365 0.000 0.708 178 A CB -0.412 18.321 19.000 -0.445 0.000 0.805 178 A HN 0.321 nan 8.150 nan 0.000 0.460 179 F N 1.947 121.908 119.950 0.019 0.000 2.472 179 F HA 0.322 4.848 4.527 -0.003 0.000 0.364 179 F C 1.399 177.279 175.800 0.133 0.000 1.090 179 F CA -0.583 57.465 58.000 0.079 0.000 1.188 179 F CB -0.058 38.985 39.000 0.071 0.000 1.105 179 F HN 0.093 nan 8.300 nan 0.000 0.536 180 T N -0.564 114.235 114.554 0.407 0.000 2.813 180 T HA 0.231 4.579 4.350 -0.003 0.000 0.297 180 T C -0.236 174.799 174.700 0.559 0.000 1.036 180 T CA -0.364 61.974 62.100 0.397 0.000 1.044 180 T CB 0.131 69.269 68.868 0.450 0.000 0.993 180 T HN 0.729 nan 8.240 nan 0.000 0.535 181 H N -1.605 117.593 119.070 0.213 0.000 2.819 181 H HA -0.065 4.489 4.556 -0.003 0.000 0.315 181 H C -2.771 172.673 175.328 0.194 0.000 1.242 181 H CA 0.435 56.599 56.048 0.194 0.000 1.157 181 H CB -2.358 27.541 29.762 0.227 0.000 1.451 181 H HN 0.563 nan 8.280 nan 0.000 0.430 182 P HA 0.095 nan 4.420 nan 0.000 0.271 182 P C 0.471 177.845 177.300 0.122 0.000 1.216 182 P CA -0.154 63.035 63.100 0.148 0.000 0.776 182 P CB 1.615 33.371 31.700 0.093 0.000 0.881 183 V N 0.401 120.381 119.914 0.111 0.000 3.102 183 V HA 0.243 4.362 4.120 -0.003 0.000 0.225 183 V C 0.673 176.808 176.094 0.067 0.000 1.301 183 V CA 0.981 63.337 62.300 0.093 0.000 1.308 183 V CB 0.670 32.564 31.823 0.118 0.000 1.129 183 V HN 0.644 nan 8.190 nan 0.000 0.502 184 T N -0.965 113.629 114.554 0.068 0.000 2.802 184 T HA 0.763 5.111 4.350 -0.003 0.000 0.311 184 T C -1.930 172.808 174.700 0.062 0.000 1.405 184 T CA 0.327 62.463 62.100 0.060 0.000 1.016 184 T CB 1.808 70.713 68.868 0.061 0.000 1.352 184 T HN 0.653 nan 8.240 nan 0.000 0.498 185 A N 1.075 123.937 122.820 0.069 0.000 2.594 185 A HA 1.046 5.364 4.320 -0.003 0.000 0.291 185 A C -1.085 176.569 177.584 0.117 0.000 1.105 185 A CA -0.178 51.910 52.037 0.086 0.000 0.694 185 A CB 1.383 20.412 19.000 0.047 0.000 1.291 185 A HN 1.740 nan 8.150 nan 0.000 0.410 186 A N -0.763 122.154 122.820 0.161 0.000 2.609 186 A HA 1.063 5.381 4.320 -0.003 0.000 0.291 186 A C -0.523 177.167 177.584 0.177 0.000 1.096 186 A CA 0.021 52.147 52.037 0.149 0.000 0.684 186 A CB 1.098 20.176 19.000 0.130 0.000 1.282 186 A HN 2.727 nan 8.150 nan 0.000 0.412 187 A N -0.694 122.228 122.820 0.170 0.000 2.610 187 A HA 0.982 5.300 4.320 -0.003 0.000 0.291 187 A C -0.730 176.991 177.584 0.227 0.000 1.086 187 A CA 0.009 52.175 52.037 0.215 0.000 0.677 187 A CB 0.970 20.131 19.000 0.269 0.000 1.278 187 A HN 2.598 nan 8.150 nan 0.000 0.414 188 A N 0.226 123.218 122.820 0.287 0.000 2.359 188 A HA 0.785 5.103 4.320 -0.003 0.000 0.303 188 A C -1.373 176.598 177.584 0.646 0.000 1.066 188 A CA -0.289 51.972 52.037 0.374 0.000 0.730 188 A CB 0.663 19.746 19.000 0.139 0.000 1.211 188 A HN 1.534 nan 8.150 nan 0.000 0.439 189 F N 2.408 122.648 119.950 0.484 0.000 2.546 189 F HA 0.663 5.189 4.527 -0.003 0.000 0.320 189 F C -0.331 175.486 175.800 0.029 0.000 1.076 189 F CA -0.542 57.659 58.000 0.334 0.000 0.928 189 F CB 2.061 41.169 39.000 0.181 0.000 1.189 189 F HN 0.532 nan 8.300 nan 0.000 0.465 190 N N 3.137 121.395 118.700 -0.737 0.000 2.549 190 N HA 0.160 4.899 4.740 -0.003 0.000 0.281 190 N C -0.729 174.517 175.510 -0.439 0.000 1.084 190 N CA -0.477 52.109 53.050 -0.772 0.000 0.862 190 N CB 1.070 38.510 38.487 -1.746 0.000 1.333 190 N HN 0.691 nan 8.380 nan 0.000 0.523 191 D N 1.948 122.344 120.400 -0.008 0.000 2.340 191 D HA 0.229 4.868 4.640 -0.003 0.000 0.220 191 D C 1.204 177.484 176.300 -0.033 0.000 1.039 191 D CA 0.577 54.643 54.000 0.110 0.000 0.866 191 D CB 0.096 41.016 40.800 0.199 0.000 0.913 191 D HN 0.700 nan 8.370 nan 0.000 0.523 192 G N 0.175 108.892 108.800 -0.139 0.000 2.336 192 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.194 192 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.194 192 G C 0.701 175.537 174.900 -0.107 0.000 0.999 192 G CA -0.093 44.933 45.100 -0.123 0.000 0.669 192 G HN 0.370 nan 8.290 nan 0.000 0.482 193 E N 0.594 120.741 120.200 -0.089 0.000 2.465 193 E HA 0.477 4.825 4.350 -0.003 0.000 0.195 193 E C 0.921 177.480 176.600 -0.069 0.000 1.028 193 E CA 0.317 56.682 56.400 -0.058 0.000 0.899 193 E CB 0.954 30.641 29.700 -0.023 0.000 1.032 193 E HN 1.344 nan 8.360 nan 0.000 0.468 194 G N 0.922 109.629 108.800 -0.156 0.000 2.406 194 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.680 194 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.680 194 G C -1.616 173.176 174.900 -0.181 0.000 1.338 194 G CA -1.222 43.789 45.100 -0.147 0.000 0.941 194 G HN 0.127 nan 8.290 nan 0.000 0.633 195 W N 1.344 122.665 121.300 0.036 0.000 2.304 195 W HA 0.563 5.221 4.660 -0.003 0.000 0.313 195 W C 0.426 176.985 176.519 0.067 0.000 1.323 195 W CA -0.379 56.994 57.345 0.047 0.000 1.223 195 W CB 1.014 30.487 29.460 0.022 0.000 1.237 195 W HN 0.462 nan 8.180 nan 0.000 0.535 196 N N 3.714 122.627 118.700 0.354 0.000 2.269 196 N HA 0.549 5.287 4.740 -0.003 0.000 0.304 196 N C -0.968 174.699 175.510 0.261 0.000 1.072 196 N CA -0.738 52.460 53.050 0.247 0.000 0.802 196 N CB 1.920 40.520 38.487 0.189 0.000 1.348 196 N HN 0.193 nan 8.380 nan 0.000 0.484 197 L N 0.720 122.049 121.223 0.177 0.000 2.332 197 L HA 0.940 5.278 4.340 -0.003 0.000 0.269 197 L C 0.070 177.012 176.870 0.120 0.000 1.016 197 L CA -0.868 54.061 54.840 0.148 0.000 0.809 197 L CB 1.620 43.738 42.059 0.098 0.000 1.280 197 L HN 0.584 nan 8.230 nan 0.000 0.447 198 A N 0.299 123.186 122.820 0.113 0.000 2.597 198 A HA 0.743 5.061 4.320 -0.003 0.000 0.292 198 A C -0.813 176.822 177.584 0.086 0.000 1.057 198 A CA -0.380 51.711 52.037 0.090 0.000 0.674 198 A CB 1.877 20.932 19.000 0.091 0.000 1.278 198 A HN 0.682 nan 8.150 nan 0.000 0.416 199 T N -0.467 114.128 114.554 0.067 0.000 2.906 199 T HA 0.918 5.266 4.350 -0.003 0.000 0.295 199 T C -0.980 173.753 174.700 0.054 0.000 1.075 199 T CA -0.943 61.196 62.100 0.064 0.000 1.005 199 T CB 1.776 70.673 68.868 0.050 0.000 1.136 199 T HN 0.718 nan 8.240 nan 0.000 0.498 200 R N 1.435 121.967 120.500 0.053 0.000 2.564 200 R HA 0.496 4.834 4.340 -0.003 0.000 0.284 200 R C -0.926 175.396 176.300 0.037 0.000 1.031 200 R CA -0.635 55.490 56.100 0.041 0.000 0.904 200 R CB 2.159 32.483 30.300 0.041 0.000 1.199 200 R HN 0.740 nan 8.270 nan 0.000 0.443 201 E N 1.929 122.146 120.200 0.029 0.000 2.239 201 E HA 0.405 4.753 4.350 -0.003 0.000 0.261 201 E C 0.722 177.335 176.600 0.022 0.000 1.016 201 E CA -0.922 55.494 56.400 0.027 0.000 0.882 201 E CB 1.082 30.796 29.700 0.023 0.000 1.190 201 E HN 0.230 nan 8.360 nan 0.000 0.415 202 M N 0.000 119.613 119.600 0.022 0.000 2.572 202 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 202 M CA 0.000 55.309 55.300 0.016 0.000 0.988 202 M CB 0.000 32.611 32.600 0.018 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411