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 2zg6_1_B DATA FIRST_RESID 2 DATA SEQUENCE KYKAVLVDFG NTLVGFKPVF YEKVYQVLKD NGYDLDLRKV FRAYAKAXGX DATA SEQUENCE INYXXXXXLE HVDPKDFLYI LGIYPSERLV KELKEADIRD GEAFLYDDTL DATA SEQUENCE EFLEGLKSNG YKLALVSNAS PRVKTLLEKF DLKKYFDALA LXXXXXXXXX DATA SEQUENCE XPKIFGFALA KVGYPAVHVG DIYELDYIGA KRSYVDPILL DRYDFYPDVR DATA SEQUENCE DRVKNLREAL QKIEEXN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.430 176.600 -0.283 0.000 0.988 2 K CA 0.000 56.156 56.287 -0.219 0.000 0.838 2 K CB 0.000 32.325 32.500 -0.291 0.000 1.064 3 Y N 2.726 123.060 120.300 0.055 0.000 2.341 3 Y HA 0.357 4.908 4.550 0.002 0.000 0.340 3 Y C 0.842 176.780 175.900 0.064 0.000 0.997 3 Y CA -0.283 57.878 58.100 0.102 0.000 1.149 3 Y CB 1.726 40.298 38.460 0.187 0.000 1.171 3 Y HN 0.022 nan 8.280 nan 0.000 0.494 4 K N 2.261 122.763 120.400 0.169 0.000 2.314 4 K HA 0.413 4.735 4.320 0.002 0.000 0.198 4 K C 0.138 176.828 176.600 0.151 0.000 1.045 4 K CA 0.566 56.887 56.287 0.056 0.000 0.988 4 K CB 0.437 32.934 32.500 -0.005 0.000 0.783 4 K HN 0.626 nan 8.250 nan 0.000 0.484 5 A N 0.530 123.516 122.820 0.277 0.000 2.594 5 A HA 0.576 4.897 4.320 0.002 0.000 0.295 5 A C -1.467 176.248 177.584 0.218 0.000 1.071 5 A CA -0.656 51.525 52.037 0.239 0.000 0.685 5 A CB 1.815 20.910 19.000 0.158 0.000 1.285 5 A HN -0.106 nan 8.150 nan 0.000 0.405 6 V N 1.913 121.907 119.914 0.134 0.000 2.577 6 V HA 0.501 4.622 4.120 0.002 0.000 0.303 6 V C -0.639 175.480 176.094 0.042 0.000 1.042 6 V CA -0.333 61.994 62.300 0.046 0.000 0.872 6 V CB 1.447 33.231 31.823 -0.066 0.000 0.998 6 V HN 0.750 nan 8.190 nan 0.000 0.423 7 L N 4.950 126.156 121.223 -0.029 0.000 2.317 7 L HA 0.825 5.167 4.340 0.002 0.000 0.281 7 L C -0.524 176.216 176.870 -0.217 0.000 1.024 7 L CA -0.869 53.870 54.840 -0.167 0.000 0.810 7 L CB 1.821 43.662 42.059 -0.363 0.000 1.240 7 L HN 0.421 nan 8.230 nan 0.000 0.427 8 V N 1.851 121.676 119.914 -0.149 0.000 2.709 8 V HA 0.398 4.520 4.120 0.002 0.000 0.308 8 V C -0.701 175.348 176.094 -0.075 0.000 1.062 8 V CA -0.475 61.798 62.300 -0.046 0.000 0.901 8 V CB 2.429 34.353 31.823 0.169 0.000 1.003 8 V HN 0.731 nan 8.190 nan 0.000 0.425 9 D N 2.884 123.269 120.400 -0.025 0.000 2.414 9 D HA 0.194 4.836 4.640 0.002 0.000 0.251 9 D C 0.145 176.526 176.300 0.134 0.000 1.252 9 D CA 0.098 54.133 54.000 0.059 0.000 0.999 9 D CB 0.947 41.783 40.800 0.060 0.000 1.093 9 D HN 0.475 nan 8.370 nan 0.000 0.515 10 F N 0.092 120.055 119.950 0.021 0.000 2.403 10 F HA 0.294 4.822 4.527 0.002 0.000 0.263 10 F C 1.239 177.102 175.800 0.105 0.000 1.020 10 F CA 0.503 58.534 58.000 0.051 0.000 1.091 10 F CB -0.563 38.472 39.000 0.059 0.000 1.141 10 F HN 0.307 nan 8.300 nan 0.000 0.633 11 G N 0.741 109.655 108.800 0.191 0.000 2.441 11 G HA2 0.130 4.092 3.960 0.002 0.000 0.243 11 G HA3 0.130 4.092 3.960 0.002 0.000 0.243 11 G C 0.083 175.063 174.900 0.132 0.000 1.281 11 G CA 0.269 45.464 45.100 0.157 0.000 0.854 11 G HN 0.565 nan 8.290 nan 0.000 0.560 12 N N 0.071 118.869 118.700 0.163 0.000 2.809 12 N HA -0.205 4.536 4.740 0.002 0.000 0.244 12 N C 1.365 176.871 175.510 -0.006 0.000 1.018 12 N CA 2.049 55.219 53.050 0.200 0.000 0.917 12 N CB -0.989 37.642 38.487 0.239 0.000 1.130 12 N HN 0.576 nan 8.380 nan 0.000 0.591 13 T N -1.003 113.547 114.554 -0.008 0.000 3.205 13 T HA 0.253 4.604 4.350 0.002 0.000 0.238 13 T C 1.638 176.280 174.700 -0.098 0.000 0.974 13 T CA 0.302 62.315 62.100 -0.146 0.000 1.246 13 T CB 0.150 68.949 68.868 -0.115 0.000 1.007 13 T HN -0.062 nan 8.240 nan 0.000 0.414 14 L N 0.688 121.871 121.223 -0.066 0.000 2.221 14 L HA 0.390 4.731 4.340 0.002 0.000 0.202 14 L C 0.278 176.993 176.870 -0.259 0.000 1.074 14 L CA 0.786 55.579 54.840 -0.079 0.000 0.795 14 L CB 0.003 42.024 42.059 -0.062 0.000 0.960 14 L HN 0.066 nan 8.230 nan 0.000 0.458 15 V N -0.694 118.840 119.914 -0.634 0.000 2.588 15 V HA 0.742 4.863 4.120 0.002 0.000 0.304 15 V C 0.267 175.645 176.094 -1.194 0.000 1.042 15 V CA -0.781 60.843 62.300 -1.126 0.000 0.877 15 V CB 1.376 32.407 31.823 -1.321 0.000 0.996 15 V HN 0.225 nan 8.190 nan 0.000 0.425 16 G N 2.588 110.249 108.800 -1.898 0.000 2.462 16 G HA2 0.729 4.690 3.960 0.002 0.000 0.319 16 G HA3 0.729 4.690 3.960 0.002 0.000 0.319 16 G C -1.410 172.425 174.900 -1.775 0.000 1.171 16 G CA -0.282 43.791 45.100 -1.712 0.000 0.920 16 G HN 0.388 nan 8.290 nan 0.000 0.499 17 F N -0.337 119.331 119.950 -0.470 0.000 2.565 17 F HA 0.572 5.100 4.527 0.002 0.000 0.313 17 F C 0.345 176.228 175.800 0.139 0.000 1.091 17 F CA -0.778 57.193 58.000 -0.049 0.000 0.915 17 F CB 2.860 41.949 39.000 0.149 0.000 1.208 17 F HN 0.541 nan 8.300 nan 0.000 0.453 18 K N 1.446 121.947 120.400 0.168 0.000 2.512 18 K HA 0.656 4.978 4.320 0.002 0.000 0.263 18 K C -3.453 172.769 176.600 -0.629 0.000 0.966 18 K CA -2.205 53.872 56.287 -0.350 0.000 0.851 18 K CB 2.426 34.350 32.500 -0.960 0.000 1.395 18 K HN 0.113 nan 8.250 nan 0.000 0.440 19 P HA -0.015 nan 4.420 nan 0.000 0.271 19 P C 1.030 178.228 177.300 -0.170 0.000 1.216 19 P CA -0.458 62.218 63.100 -0.708 0.000 0.776 19 P CB 0.893 32.247 31.700 -0.578 0.000 0.881 20 V N 2.220 122.054 119.914 -0.134 0.000 2.287 20 V HA -0.215 3.906 4.120 0.002 0.000 0.248 20 V C 1.216 177.023 176.094 -0.477 0.000 1.053 20 V CA 1.902 64.036 62.300 -0.278 0.000 1.027 20 V CB -1.142 30.422 31.823 -0.432 0.000 0.646 20 V HN 0.436 nan 8.190 nan 0.000 0.447 21 F N 0.343 120.243 119.950 -0.083 0.000 2.759 21 F HA 0.267 4.795 4.527 0.002 0.000 0.322 21 F C 1.418 177.095 175.800 -0.204 0.000 1.199 21 F CA -1.014 56.865 58.000 -0.202 0.000 1.272 21 F CB -0.944 37.979 39.000 -0.127 0.000 1.467 21 F HN 0.247 nan 8.300 nan 0.000 0.561 22 Y N -1.140 119.183 120.300 0.038 0.000 2.256 22 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 22 Y C 2.050 178.047 175.900 0.163 0.000 1.155 22 Y CA 1.562 59.717 58.100 0.091 0.000 1.203 22 Y CB -0.589 37.974 38.460 0.171 0.000 0.980 22 Y HN 0.260 nan 8.280 nan 0.000 0.530 23 E N 1.160 121.247 120.200 -0.187 0.000 2.216 23 E HA -0.108 4.243 4.350 0.002 0.000 0.192 23 E C 1.983 178.672 176.600 0.148 0.000 0.988 23 E CA 1.062 57.484 56.400 0.037 0.000 0.834 23 E CB -0.092 29.533 29.700 -0.125 0.000 0.772 23 E HN 0.372 nan 8.360 nan 0.000 0.479 24 K N -0.522 119.923 120.400 0.076 0.000 2.103 24 K HA 0.005 4.326 4.320 0.002 0.000 0.204 24 K C 1.837 178.499 176.600 0.104 0.000 1.052 24 K CA 1.086 57.422 56.287 0.082 0.000 0.945 24 K CB -0.344 32.179 32.500 0.040 0.000 0.722 24 K HN 0.056 nan 8.250 nan 0.000 0.443 25 V N 0.623 120.613 119.914 0.126 0.000 2.295 25 V HA -0.253 3.868 4.120 0.002 0.000 0.246 25 V C 2.023 178.229 176.094 0.186 0.000 1.049 25 V CA 2.026 64.403 62.300 0.129 0.000 1.024 25 V CB -0.699 31.176 31.823 0.087 0.000 0.648 25 V HN 0.393 nan 8.190 nan 0.000 0.447 26 Y N 1.242 121.616 120.300 0.123 0.000 2.114 26 Y HA -0.365 4.187 4.550 0.002 0.000 0.282 26 Y C 2.654 178.612 175.900 0.097 0.000 1.165 26 Y CA 2.523 60.694 58.100 0.117 0.000 1.148 26 Y CB -0.370 38.152 38.460 0.104 0.000 0.972 26 Y HN 0.285 nan 8.280 nan 0.000 0.504 27 Q N -0.055 119.773 119.800 0.047 0.000 2.167 27 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 27 Q C 2.124 178.082 176.000 -0.071 0.000 0.970 27 Q CA 1.918 57.685 55.803 -0.059 0.000 0.855 27 Q CB -0.490 28.298 28.738 0.084 0.000 0.911 27 Q HN 0.459 nan 8.270 nan 0.000 0.438 28 V N 0.016 119.927 119.914 -0.004 0.000 2.379 28 V HA -0.211 3.910 4.120 0.002 0.000 0.245 28 V C 2.177 178.296 176.094 0.041 0.000 1.044 28 V CA 1.467 63.781 62.300 0.024 0.000 1.036 28 V CB -0.444 31.410 31.823 0.051 0.000 0.664 28 V HN 0.370 nan 8.190 nan 0.000 0.453 29 L N -0.142 121.110 121.223 0.048 0.000 2.017 29 L HA -0.216 4.125 4.340 0.002 0.000 0.208 29 L C 2.597 179.511 176.870 0.075 0.000 1.073 29 L CA 1.991 56.899 54.840 0.112 0.000 0.745 29 L CB -0.602 41.517 42.059 0.101 0.000 0.894 29 L HN 0.301 nan 8.230 nan 0.000 0.432 30 K N 0.088 120.407 120.400 -0.135 0.000 2.026 30 K HA -0.215 4.106 4.320 0.002 0.000 0.208 30 K C 1.667 178.214 176.600 -0.087 0.000 1.048 30 K CA 1.812 57.990 56.287 -0.181 0.000 0.929 30 K CB -0.046 32.208 32.500 -0.411 0.000 0.713 30 K HN 0.229 nan 8.250 nan 0.000 0.439 31 D N 0.836 121.199 120.400 -0.061 0.000 2.182 31 D HA -0.139 4.502 4.640 0.002 0.000 0.201 31 D C 0.690 176.982 176.300 -0.012 0.000 0.986 31 D CA 1.167 55.150 54.000 -0.028 0.000 0.847 31 D CB -0.300 40.494 40.800 -0.010 0.000 0.942 31 D HN 0.320 nan 8.370 nan 0.000 0.467 32 N N -0.774 117.943 118.700 0.029 0.000 2.295 32 N HA 0.297 5.039 4.740 0.002 0.000 0.221 32 N C 0.846 176.279 175.510 -0.128 0.000 1.129 32 N CA 0.470 53.547 53.050 0.045 0.000 0.836 32 N CB 0.994 39.599 38.487 0.197 0.000 1.040 32 N HN 0.115 nan 8.380 nan 0.000 0.494 33 G N -0.178 108.512 108.800 -0.183 0.000 2.143 33 G HA2 -0.297 3.664 3.960 0.002 0.000 0.249 33 G HA3 -0.297 3.664 3.960 0.002 0.000 0.249 33 G C -0.639 173.943 174.900 -0.530 0.000 0.981 33 G CA -0.260 44.629 45.100 -0.352 0.000 0.665 33 G HN 0.412 nan 8.290 nan 0.000 0.528 34 Y N 0.783 121.062 120.300 -0.033 0.000 2.575 34 Y HA 0.513 5.065 4.550 0.002 0.000 0.326 34 Y C -0.026 175.837 175.900 -0.062 0.000 0.979 34 Y CA -1.319 56.762 58.100 -0.031 0.000 1.286 34 Y CB 1.321 39.771 38.460 -0.017 0.000 1.093 34 Y HN 0.061 nan 8.280 nan 0.000 0.501 35 D N 4.723 125.151 120.400 0.046 0.000 2.428 35 D HA 0.382 5.023 4.640 0.002 0.000 0.221 35 D C -0.925 175.427 176.300 0.085 0.000 1.123 35 D CA 0.089 54.096 54.000 0.012 0.000 0.869 35 D CB 0.365 41.169 40.800 0.007 0.000 1.032 35 D HN 0.489 nan 8.370 nan 0.000 0.506 36 L N 2.398 123.690 121.223 0.114 0.000 2.333 36 L HA 0.434 4.776 4.340 0.002 0.000 0.269 36 L C 0.408 177.424 176.870 0.243 0.000 1.010 36 L CA -1.261 53.666 54.840 0.145 0.000 0.818 36 L CB 1.766 43.895 42.059 0.117 0.000 1.306 36 L HN 0.272 nan 8.230 nan 0.000 0.430 37 D N 0.670 121.156 120.400 0.143 0.000 2.423 37 D HA 0.147 4.788 4.640 0.002 0.000 0.255 37 D C 0.746 177.014 176.300 -0.055 0.000 1.174 37 D CA -0.558 53.492 54.000 0.084 0.000 1.008 37 D CB 0.831 41.632 40.800 0.001 0.000 1.101 37 D HN 0.172 nan 8.370 nan 0.000 0.516 38 L N 0.087 121.162 121.223 -0.246 0.000 2.093 38 L HA 0.004 4.345 4.340 0.002 0.000 0.208 38 L C 2.471 178.722 176.870 -1.031 0.000 1.085 38 L CA 1.436 55.931 54.840 -0.575 0.000 0.755 38 L CB -1.042 40.637 42.059 -0.634 0.000 0.904 38 L HN 0.464 nan 8.230 nan 0.000 0.435 39 R N -0.576 119.522 120.500 -0.671 0.000 2.113 39 R HA -0.216 4.125 4.340 0.002 0.000 0.244 39 R C 2.082 178.067 176.300 -0.525 0.000 1.142 39 R CA 1.474 57.248 56.100 -0.544 0.000 0.953 39 R CB -0.272 29.981 30.300 -0.080 0.000 0.860 39 R HN 0.229 nan 8.270 nan 0.000 0.438 40 K N 0.108 120.354 120.400 -0.257 0.000 2.103 40 K HA -0.026 4.295 4.320 0.002 0.000 0.204 40 K C 2.137 178.672 176.600 -0.108 0.000 1.052 40 K CA 0.831 57.034 56.287 -0.140 0.000 0.945 40 K CB -0.403 32.086 32.500 -0.017 0.000 0.722 40 K HN 0.082 nan 8.250 nan 0.000 0.443 41 V N 1.271 121.153 119.914 -0.054 0.000 2.295 41 V HA -0.213 3.908 4.120 0.002 0.000 0.246 41 V C 2.192 178.498 176.094 0.354 0.000 1.049 41 V CA 1.594 64.027 62.300 0.221 0.000 1.024 41 V CB -0.552 31.434 31.823 0.270 0.000 0.648 41 V HN 0.036 nan 8.190 nan 0.000 0.447 42 F N 0.308 120.222 119.950 -0.060 0.000 2.186 42 F HA -0.034 4.495 4.527 0.002 0.000 0.299 42 F C 2.494 178.257 175.800 -0.062 0.000 1.090 42 F CA 1.185 59.154 58.000 -0.052 0.000 1.307 42 F CB -1.168 37.706 39.000 -0.211 0.000 1.019 42 F HN 0.080 nan 8.300 nan 0.000 0.489 43 R N 0.753 121.149 120.500 -0.174 0.000 2.083 43 R HA -0.184 4.158 4.340 0.002 0.000 0.237 43 R C 2.255 178.588 176.300 0.055 0.000 1.137 43 R CA 1.721 57.798 56.100 -0.038 0.000 0.951 43 R CB -0.510 29.691 30.300 -0.164 0.000 0.851 43 R HN 0.235 nan 8.270 nan 0.000 0.434 44 A N -0.369 122.470 122.820 0.033 0.000 1.929 44 A HA -0.180 4.141 4.320 0.002 0.000 0.216 44 A C 2.001 179.771 177.584 0.309 0.000 1.176 44 A CA 1.032 53.093 52.037 0.041 0.000 0.628 44 A CB -0.748 18.133 19.000 -0.198 0.000 0.816 44 A HN 0.573 nan 8.150 nan 0.000 0.444 45 Y N 0.538 121.080 120.300 0.404 0.000 2.181 45 Y HA -0.106 4.446 4.550 0.002 0.000 0.288 45 Y C 2.695 178.727 175.900 0.220 0.000 1.146 45 Y CA 1.221 59.549 58.100 0.381 0.000 1.164 45 Y CB -0.337 38.313 38.460 0.317 0.000 0.982 45 Y HN 0.325 nan 8.280 nan 0.000 0.515 46 A N 0.255 123.294 122.820 0.366 0.000 1.902 46 A HA -0.183 4.139 4.320 0.002 0.000 0.217 46 A C 2.166 179.807 177.584 0.095 0.000 1.181 46 A CA 1.799 53.996 52.037 0.268 0.000 0.623 46 A CB -0.430 18.824 19.000 0.423 0.000 0.818 46 A HN 0.287 nan 8.150 nan 0.000 0.443 47 K N 0.557 121.029 120.400 0.119 0.000 2.057 47 K HA 0.061 4.382 4.320 0.002 0.000 0.207 47 K C 1.445 178.066 176.600 0.036 0.000 1.049 47 K CA 0.928 57.265 56.287 0.083 0.000 0.931 47 K CB -1.492 31.057 32.500 0.082 0.000 0.714 47 K HN 0.503 nan 8.250 nan 0.000 0.440 53 N N 2.076 120.760 118.700 -0.027 0.000 2.609 53 N HA 0.374 5.115 4.740 0.002 0.000 0.190 53 N C 1.142 176.641 175.510 -0.018 0.000 1.157 53 N CA 1.842 54.879 53.050 -0.022 0.000 0.918 53 N CB -0.730 37.745 38.487 -0.019 0.000 0.978 53 N HN 2.452 nan 8.380 nan 0.000 0.448 61 E N -0.370 119.504 120.200 -0.543 0.000 2.176 61 E HA 0.312 4.664 4.350 0.002 0.000 0.194 61 E C 0.083 176.564 176.600 -0.198 0.000 0.947 61 E CA 0.309 56.527 56.400 -0.302 0.000 0.960 61 E CB 0.120 29.674 29.700 -0.244 0.000 1.002 61 E HN 0.886 nan 8.360 nan 0.000 0.479 62 H N 0.908 119.970 119.070 -0.014 0.000 2.794 62 H HA -0.087 4.471 4.556 0.002 0.000 0.324 62 H C -0.345 174.954 175.328 -0.049 0.000 1.037 62 H CA -0.248 55.795 56.048 -0.007 0.000 1.062 62 H CB -1.520 28.247 29.762 0.009 0.000 1.622 62 H HN 0.202 nan 8.280 nan 0.000 0.371 63 V N -0.257 119.665 119.914 0.013 0.000 2.872 63 V HA 0.082 4.204 4.120 0.002 0.000 0.307 63 V C 0.775 176.862 176.094 -0.012 0.000 1.072 63 V CA 0.173 62.414 62.300 -0.099 0.000 1.148 63 V CB 1.581 33.178 31.823 -0.376 0.000 0.954 63 V HN 0.597 nan 8.190 nan 0.000 0.490 64 D N 4.999 125.392 120.400 -0.012 0.000 2.264 64 D HA 0.409 5.051 4.640 0.002 0.000 0.250 64 D C -1.386 174.949 176.300 0.058 0.000 1.113 64 D CA -1.817 52.194 54.000 0.019 0.000 0.871 64 D CB 1.818 42.622 40.800 0.007 0.000 1.167 64 D HN 0.463 nan 8.370 nan 0.000 0.447 65 P HA -0.134 nan 4.420 nan 0.000 0.221 65 P C 0.708 178.108 177.300 0.167 0.000 1.150 65 P CA 1.049 64.231 63.100 0.135 0.000 0.800 65 P CB 0.265 32.019 31.700 0.090 0.000 0.787 66 K N -0.091 120.361 120.400 0.087 0.000 2.057 66 K HA -0.109 4.212 4.320 0.002 0.000 0.206 66 K C 1.746 178.409 176.600 0.105 0.000 1.050 66 K CA 1.383 57.708 56.287 0.062 0.000 0.935 66 K CB -0.468 32.038 32.500 0.009 0.000 0.715 66 K HN 0.082 nan 8.250 nan 0.000 0.439 67 D N 0.538 120.994 120.400 0.094 0.000 2.182 67 D HA -0.190 4.452 4.640 0.002 0.000 0.201 67 D C 1.636 178.062 176.300 0.209 0.000 0.986 67 D CA 1.030 55.102 54.000 0.121 0.000 0.847 67 D CB -0.200 40.633 40.800 0.055 0.000 0.942 67 D HN 0.145 nan 8.370 nan 0.000 0.467 68 F N 0.931 120.908 119.950 0.046 0.000 2.163 68 F HA -0.111 4.417 4.527 0.002 0.000 0.297 68 F C 1.893 177.722 175.800 0.048 0.000 1.094 68 F CA 0.637 58.668 58.000 0.051 0.000 1.290 68 F CB -0.045 39.001 39.000 0.077 0.000 1.017 68 F HN -0.178 nan 8.300 nan 0.000 0.483 69 L N -0.069 121.154 121.223 0.001 0.000 2.056 69 L HA -0.191 4.150 4.340 0.002 0.000 0.207 69 L C 2.271 179.085 176.870 -0.094 0.000 1.078 69 L CA 1.751 56.508 54.840 -0.139 0.000 0.749 69 L CB -1.977 40.061 42.059 -0.034 0.000 0.901 69 L HN 0.387 nan 8.230 nan 0.000 0.433 70 Y N 0.295 120.543 120.300 -0.086 0.000 2.081 70 Y HA -0.290 4.261 4.550 0.002 0.000 0.280 70 Y C 2.499 178.359 175.900 -0.066 0.000 1.163 70 Y CA 1.746 59.815 58.100 -0.051 0.000 1.135 70 Y CB -0.159 38.290 38.460 -0.017 0.000 0.970 70 Y HN 0.065 nan 8.280 nan 0.000 0.498 71 I N -0.141 120.382 120.570 -0.077 0.000 2.264 71 I HA -0.260 3.911 4.170 0.002 0.000 0.248 71 I C 2.099 178.067 176.117 -0.249 0.000 1.111 71 I CA 1.140 62.331 61.300 -0.181 0.000 1.382 71 I CB -1.252 36.716 38.000 -0.053 0.000 1.060 71 I HN 0.349 nan 8.210 nan 0.000 0.418 72 L N 0.727 121.764 121.223 -0.311 0.000 2.478 72 L HA 0.101 4.442 4.340 0.002 0.000 0.223 72 L C 1.605 178.359 176.870 -0.194 0.000 1.140 72 L CA 1.134 55.795 54.840 -0.298 0.000 0.842 72 L CB -1.236 40.542 42.059 -0.467 0.000 0.953 72 L HN 0.503 nan 8.230 nan 0.000 0.452 73 G N -0.006 108.670 108.800 -0.207 0.000 2.160 73 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 73 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 73 G C 0.300 175.143 174.900 -0.095 0.000 1.022 73 G CA 0.341 45.354 45.100 -0.146 0.000 0.741 73 G HN 0.320 nan 8.290 nan 0.000 0.508 74 I N -0.292 120.192 120.570 -0.142 0.000 2.493 74 I HA 0.430 4.602 4.170 0.002 0.000 0.298 74 I C 0.399 176.510 176.117 -0.010 0.000 0.998 74 I CA -1.541 59.668 61.300 -0.152 0.000 1.137 74 I CB 1.365 39.080 38.000 -0.475 0.000 1.310 74 I HN 0.124 nan 8.210 nan 0.000 0.445 75 Y N 8.418 128.700 120.300 -0.029 0.000 2.465 75 Y HA 0.239 4.790 4.550 0.002 0.000 0.331 75 Y C -1.857 174.057 175.900 0.025 0.000 1.102 75 Y CA -2.435 55.679 58.100 0.022 0.000 1.358 75 Y CB 0.554 39.047 38.460 0.055 0.000 1.213 75 Y HN 0.298 nan 8.280 nan 0.000 0.525 76 P HA 0.048 nan 4.420 nan 0.000 0.241 76 P C -0.375 176.626 177.300 -0.497 0.000 1.760 76 P CA 0.156 62.978 63.100 -0.463 0.000 1.081 76 P CB -0.313 31.191 31.700 -0.326 0.000 1.975 77 S N 2.069 117.624 115.700 -0.240 0.000 2.542 77 S HA -0.083 4.388 4.470 0.002 0.000 0.287 77 S C 1.703 176.271 174.600 -0.054 0.000 1.315 77 S CA -0.136 58.032 58.200 -0.052 0.000 1.037 77 S CB 0.483 63.721 63.200 0.064 0.000 0.822 77 S HN 0.403 nan 8.310 nan 0.000 0.513 78 E N 2.261 122.458 120.200 -0.006 0.000 2.048 78 E HA -0.247 4.104 4.350 0.002 0.000 0.202 78 E C 2.238 178.843 176.600 0.008 0.000 1.021 78 E CA 1.631 58.032 56.400 0.002 0.000 0.825 78 E CB -0.279 29.434 29.700 0.022 0.000 0.756 78 E HN 0.717 nan 8.360 nan 0.000 0.454 79 R N 0.805 121.319 120.500 0.025 0.000 2.066 79 R HA -0.054 4.288 4.340 0.002 0.000 0.232 79 R C 2.649 178.970 176.300 0.034 0.000 1.131 79 R CA 0.929 57.047 56.100 0.030 0.000 0.955 79 R CB -0.505 29.818 30.300 0.039 0.000 0.851 79 R HN 0.146 nan 8.270 nan 0.000 0.432 80 L N 0.847 122.096 121.223 0.045 0.000 1.990 80 L HA -0.196 4.145 4.340 0.002 0.000 0.213 80 L C 2.392 179.288 176.870 0.042 0.000 1.072 80 L CA 1.709 56.583 54.840 0.056 0.000 0.755 80 L CB -0.367 41.728 42.059 0.061 0.000 0.889 80 L HN 0.201 nan 8.230 nan 0.000 0.432 81 V N 0.093 120.018 119.914 0.018 0.000 2.392 81 V HA -0.355 3.766 4.120 0.002 0.000 0.249 81 V C 2.531 178.636 176.094 0.018 0.000 1.059 81 V CA 2.219 64.529 62.300 0.017 0.000 1.051 81 V CB -0.610 31.208 31.823 -0.009 0.000 0.658 81 V HN 0.488 nan 8.190 nan 0.000 0.455 82 K N 0.125 120.533 120.400 0.013 0.000 2.025 82 K HA -0.200 4.122 4.320 0.002 0.000 0.207 82 K C 2.104 178.709 176.600 0.010 0.000 1.049 82 K CA 1.792 58.084 56.287 0.008 0.000 0.933 82 K CB -0.164 32.340 32.500 0.007 0.000 0.714 82 K HN 0.550 nan 8.250 nan 0.000 0.438 83 E N 0.298 120.508 120.200 0.018 0.000 2.153 83 E HA -0.178 4.174 4.350 0.002 0.000 0.194 83 E C 1.890 178.502 176.600 0.020 0.000 0.988 83 E CA 0.705 57.115 56.400 0.017 0.000 0.811 83 E CB 0.054 29.770 29.700 0.027 0.000 0.746 83 E HN 0.178 nan 8.360 nan 0.000 0.466 84 L N 1.249 122.492 121.223 0.033 0.000 2.109 84 L HA -0.120 4.221 4.340 0.002 0.000 0.207 84 L C 1.994 178.874 176.870 0.017 0.000 1.086 84 L CA 1.625 56.486 54.840 0.035 0.000 0.760 84 L CB -0.503 41.593 42.059 0.061 0.000 0.910 84 L HN -0.024 nan 8.230 nan 0.000 0.437 85 K N -0.372 120.035 120.400 0.013 0.000 2.057 85 K HA -0.174 4.147 4.320 0.002 0.000 0.207 85 K C 1.891 178.484 176.600 -0.013 0.000 1.049 85 K CA 1.419 57.707 56.287 0.002 0.000 0.931 85 K CB -0.073 32.426 32.500 -0.002 0.000 0.714 85 K HN 0.413 nan 8.250 nan 0.000 0.440 86 E N 0.402 120.592 120.200 -0.018 0.000 2.153 86 E HA -0.155 4.196 4.350 0.002 0.000 0.194 86 E C 1.698 178.262 176.600 -0.061 0.000 0.988 86 E CA 0.970 57.346 56.400 -0.039 0.000 0.811 86 E CB -0.052 29.627 29.700 -0.034 0.000 0.746 86 E HN 0.295 nan 8.360 nan 0.000 0.466 87 A N 1.223 124.022 122.820 -0.036 0.000 2.235 87 A HA -0.081 4.240 4.320 0.002 0.000 0.208 87 A C 0.537 178.119 177.584 -0.003 0.000 1.172 87 A CA 0.687 52.701 52.037 -0.037 0.000 0.786 87 A CB 0.048 19.051 19.000 0.005 0.000 0.804 87 A HN 0.227 nan 8.150 nan 0.000 0.479 88 D N -2.034 118.368 120.400 0.004 0.000 2.835 88 D HA -0.189 4.452 4.640 0.002 0.000 0.230 88 D C 0.424 176.794 176.300 0.117 0.000 1.130 88 D CA 0.850 54.887 54.000 0.062 0.000 0.738 88 D CB -1.954 38.907 40.800 0.102 0.000 1.090 88 D HN 0.545 nan 8.370 nan 0.000 0.433 89 I N 0.534 121.147 120.570 0.071 0.000 2.423 89 I HA -0.272 3.899 4.170 0.002 0.000 0.254 89 I C 2.466 178.692 176.117 0.180 0.000 1.151 89 I CA 1.869 63.216 61.300 0.077 0.000 1.421 89 I CB -0.060 37.931 38.000 -0.016 0.000 1.079 89 I HN 0.301 nan 8.210 nan 0.000 0.431 90 R N 0.303 120.881 120.500 0.131 0.000 2.193 90 R HA -0.092 4.249 4.340 0.002 0.000 0.229 90 R C -0.121 176.359 176.300 0.301 0.000 1.110 90 R CA 0.895 57.090 56.100 0.158 0.000 0.988 90 R CB -0.663 29.661 30.300 0.040 0.000 0.871 90 R HN 0.265 nan 8.270 nan 0.000 0.458 91 D N 1.468 122.026 120.400 0.264 0.000 2.339 91 D HA 0.276 4.917 4.640 0.002 0.000 0.241 91 D C -0.147 176.316 176.300 0.272 0.000 1.183 91 D CA 0.346 54.527 54.000 0.302 0.000 0.859 91 D CB 1.563 42.498 40.800 0.225 0.000 1.067 91 D HN 0.419 nan 8.370 nan 0.000 0.484 92 G N 1.388 110.378 108.800 0.317 0.000 2.788 92 G HA2 0.688 4.650 3.960 0.002 0.000 0.293 92 G HA3 0.688 4.650 3.960 0.002 0.000 0.293 92 G C -0.926 174.111 174.900 0.228 0.000 1.305 92 G CA -0.754 44.538 45.100 0.319 0.000 1.005 92 G HN 0.426 nan 8.290 nan 0.000 0.496 93 E N -1.299 119.049 120.200 0.245 0.000 2.366 93 E HA 0.614 4.965 4.350 0.002 0.000 0.278 93 E C -0.868 175.880 176.600 0.246 0.000 0.923 93 E CA -1.126 55.399 56.400 0.208 0.000 0.761 93 E CB 2.014 31.770 29.700 0.094 0.000 1.231 93 E HN 0.685 nan 8.360 nan 0.000 0.443 94 A N 2.333 125.240 122.820 0.146 0.000 2.316 94 A HA 0.698 5.019 4.320 0.002 0.000 0.284 94 A C -0.739 176.821 177.584 -0.039 0.000 1.115 94 A CA -0.605 51.290 52.037 -0.236 0.000 0.812 94 A CB -0.056 18.859 19.000 -0.142 0.000 1.064 94 A HN 0.559 nan 8.150 nan 0.000 0.489 95 F N 0.049 119.735 119.950 -0.440 0.000 2.599 95 F HA 0.711 5.240 4.527 0.002 0.000 0.311 95 F C -1.066 174.226 175.800 -0.846 0.000 1.076 95 F CA -1.483 56.238 58.000 -0.465 0.000 0.937 95 F CB 1.244 39.990 39.000 -0.423 0.000 1.282 95 F HN 0.430 nan 8.300 nan 0.000 0.460 96 L N 3.072 123.809 121.223 -0.810 0.000 2.312 96 L HA 0.482 4.823 4.340 0.002 0.000 0.281 96 L C -0.891 175.688 176.870 -0.485 0.000 1.070 96 L CA -0.470 53.818 54.840 -0.921 0.000 0.805 96 L CB 0.412 41.848 42.059 -1.039 0.000 1.174 96 L HN 0.584 nan 8.230 nan 0.000 0.434 97 Y N 3.027 123.160 120.300 -0.278 0.000 2.480 97 Y HA -0.000 4.551 4.550 0.002 0.000 0.338 97 Y C 1.429 177.247 175.900 -0.137 0.000 1.220 97 Y CA 0.058 58.072 58.100 -0.142 0.000 1.430 97 Y CB 0.184 38.537 38.460 -0.179 0.000 1.311 97 Y HN 0.658 nan 8.280 nan 0.000 0.575 98 D N 1.005 121.447 120.400 0.069 0.000 2.239 98 D HA -0.193 4.449 4.640 0.002 0.000 0.202 98 D C 1.119 177.419 176.300 0.000 0.000 0.993 98 D CA 1.948 55.957 54.000 0.015 0.000 0.874 98 D CB -0.175 40.637 40.800 0.019 0.000 0.922 98 D HN 0.716 nan 8.370 nan 0.000 0.464 99 D N -2.004 118.395 120.400 -0.002 0.000 2.398 99 D HA 0.023 4.664 4.640 0.002 0.000 0.210 99 D C 1.484 177.776 176.300 -0.013 0.000 1.094 99 D CA 0.184 54.171 54.000 -0.022 0.000 0.839 99 D CB -0.453 40.311 40.800 -0.061 0.000 0.963 99 D HN -0.073 nan 8.370 nan 0.000 0.506 100 T N 1.245 115.785 114.554 -0.022 0.000 2.643 100 T HA -0.067 4.285 4.350 0.002 0.000 0.264 100 T C 2.004 176.682 174.700 -0.037 0.000 1.045 100 T CA 1.067 63.153 62.100 -0.022 0.000 1.155 100 T CB -0.366 68.473 68.868 -0.048 0.000 0.863 100 T HN 0.123 nan 8.240 nan 0.000 0.420 101 L N 0.696 121.882 121.223 -0.062 0.000 1.990 101 L HA -0.213 4.128 4.340 0.002 0.000 0.213 101 L C 2.751 179.540 176.870 -0.134 0.000 1.072 101 L CA 1.743 56.520 54.840 -0.105 0.000 0.755 101 L CB -0.705 41.365 42.059 0.019 0.000 0.889 101 L HN 0.362 nan 8.230 nan 0.000 0.432 102 E N -0.522 119.653 120.200 -0.041 0.000 2.085 102 E HA -0.271 4.080 4.350 0.002 0.000 0.194 102 E C 1.975 178.558 176.600 -0.029 0.000 0.994 102 E CA 1.669 58.056 56.400 -0.023 0.000 0.801 102 E CB -0.238 29.467 29.700 0.008 0.000 0.743 102 E HN 0.384 nan 8.360 nan 0.000 0.453 103 F N 1.136 120.986 119.950 -0.167 0.000 2.113 103 F HA -0.146 4.382 4.527 0.002 0.000 0.297 103 F C 1.834 177.488 175.800 -0.243 0.000 1.103 103 F CA 1.283 59.175 58.000 -0.179 0.000 1.248 103 F CB -0.098 38.802 39.000 -0.168 0.000 0.999 103 F HN -0.081 nan 8.300 nan 0.000 0.475 104 L N 0.098 121.135 121.223 -0.310 0.000 2.027 104 L HA -0.197 4.145 4.340 0.002 0.000 0.206 104 L C 2.558 179.089 176.870 -0.565 0.000 1.074 104 L CA 1.915 56.393 54.840 -0.603 0.000 0.745 104 L CB -0.928 40.575 42.059 -0.926 0.000 0.898 104 L HN 0.236 nan 8.230 nan 0.000 0.433 105 E N 0.355 120.262 120.200 -0.489 0.000 2.070 105 E HA -0.225 4.126 4.350 0.002 0.000 0.197 105 E C 2.119 178.649 176.600 -0.117 0.000 1.004 105 E CA 1.408 57.733 56.400 -0.125 0.000 0.805 105 E CB -0.193 29.511 29.700 0.007 0.000 0.744 105 E HN 0.473 nan 8.360 nan 0.000 0.451 106 G N 0.892 109.588 108.800 -0.173 0.000 2.422 106 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 106 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 106 G C 1.467 176.264 174.900 -0.172 0.000 1.146 106 G CA 0.585 45.595 45.100 -0.149 0.000 0.769 106 G HN 0.187 nan 8.290 nan 0.000 0.547 107 L N 0.641 121.663 121.223 -0.336 0.000 2.027 107 L HA 0.117 4.458 4.340 0.002 0.000 0.206 107 L C 2.678 179.551 176.870 0.006 0.000 1.074 107 L CA 1.804 56.473 54.840 -0.284 0.000 0.745 107 L CB -0.867 40.826 42.059 -0.610 0.000 0.898 107 L HN 0.247 nan 8.230 nan 0.000 0.433 108 K N -0.603 119.756 120.400 -0.068 0.000 2.032 108 K HA -0.166 4.155 4.320 0.002 0.000 0.209 108 K C 1.989 178.601 176.600 0.020 0.000 1.048 108 K CA 1.725 58.014 56.287 0.004 0.000 0.927 108 K CB -0.085 32.428 32.500 0.022 0.000 0.712 108 K HN 0.417 nan 8.250 nan 0.000 0.441 109 S N -0.325 115.379 115.700 0.007 0.000 2.603 109 S HA 0.075 4.547 4.470 0.002 0.000 0.220 109 S C 0.773 175.378 174.600 0.009 0.000 0.967 109 S CA 0.045 58.248 58.200 0.006 0.000 0.920 109 S CB 0.062 63.265 63.200 0.005 0.000 0.773 109 S HN 0.255 nan 8.310 nan 0.000 0.529 110 N N 1.040 119.764 118.700 0.040 0.000 2.234 110 N HA 0.262 5.003 4.740 0.002 0.000 0.227 110 N C 0.942 176.418 175.510 -0.056 0.000 1.151 110 N CA 0.635 53.708 53.050 0.039 0.000 0.865 110 N CB 0.905 39.465 38.487 0.120 0.000 1.066 110 N HN 0.631 nan 8.380 nan 0.000 0.515 111 G N 0.353 109.118 108.800 -0.058 0.000 2.157 111 G HA2 -0.267 3.694 3.960 0.002 0.000 0.239 111 G HA3 -0.267 3.694 3.960 0.002 0.000 0.239 111 G C -0.389 174.380 174.900 -0.218 0.000 0.982 111 G CA -0.329 44.678 45.100 -0.155 0.000 0.650 111 G HN 0.313 nan 8.290 nan 0.000 0.527 112 Y N 1.428 121.699 120.300 -0.048 0.000 2.309 112 Y HA 0.512 5.063 4.550 0.002 0.000 0.327 112 Y C 1.241 177.122 175.900 -0.032 0.000 1.172 112 Y CA -0.225 57.852 58.100 -0.038 0.000 1.280 112 Y CB 0.797 39.215 38.460 -0.070 0.000 1.234 112 Y HN -0.053 nan 8.280 nan 0.000 0.512 113 K N 4.097 124.573 120.400 0.127 0.000 2.144 113 K HA 0.508 4.830 4.320 0.002 0.000 0.270 113 K C -1.063 175.610 176.600 0.122 0.000 1.005 113 K CA -0.480 55.865 56.287 0.096 0.000 0.932 113 K CB 1.088 33.629 32.500 0.068 0.000 1.021 113 K HN 0.577 nan 8.250 nan 0.000 0.462 114 L N 1.428 122.722 121.223 0.119 0.000 2.385 114 L HA 0.565 4.906 4.340 0.002 0.000 0.273 114 L C -0.521 176.540 176.870 0.317 0.000 0.990 114 L CA -0.960 53.987 54.840 0.179 0.000 0.821 114 L CB 2.023 44.124 42.059 0.070 0.000 1.279 114 L HN 0.655 nan 8.230 nan 0.000 0.412 115 A N 2.995 125.979 122.820 0.274 0.000 2.365 115 A HA 0.788 5.109 4.320 0.002 0.000 0.318 115 A C -1.298 176.266 177.584 -0.033 0.000 1.091 115 A CA -0.501 51.619 52.037 0.138 0.000 0.763 115 A CB 1.766 20.767 19.000 0.002 0.000 1.248 115 A HN 0.585 nan 8.150 nan 0.000 0.442 116 L N 2.808 123.780 121.223 -0.418 0.000 2.295 116 L HA 0.680 5.022 4.340 0.002 0.000 0.285 116 L C -0.964 175.617 176.870 -0.482 0.000 1.035 116 L CA -0.153 54.300 54.840 -0.644 0.000 0.806 116 L CB 1.678 42.989 42.059 -1.247 0.000 1.214 116 L HN 0.387 nan 8.230 nan 0.000 0.426 117 V N 5.308 124.959 119.914 -0.438 0.000 2.350 117 V HA 0.790 4.912 4.120 0.002 0.000 0.285 117 V C -0.146 175.753 176.094 -0.325 0.000 1.014 117 V CA 0.241 62.161 62.300 -0.633 0.000 0.831 117 V CB 0.908 32.376 31.823 -0.593 0.000 1.000 117 V HN 0.989 nan 8.190 nan 0.000 0.433 118 S N 4.835 120.382 115.700 -0.255 0.000 2.703 118 S HA 0.558 5.029 4.470 0.002 0.000 0.273 118 S C -0.838 173.883 174.600 0.201 0.000 1.178 118 S CA -0.862 57.371 58.200 0.054 0.000 0.838 118 S CB 1.927 65.120 63.200 -0.012 0.000 1.178 118 S HN 0.435 nan 8.310 nan 0.000 0.494 119 N N 0.591 119.382 118.700 0.153 0.000 2.929 119 N HA 0.476 5.217 4.740 0.002 0.000 0.301 119 N C 0.294 175.817 175.510 0.021 0.000 1.344 119 N CA -0.002 53.117 53.050 0.115 0.000 0.726 119 N CB -0.469 38.081 38.487 0.104 0.000 1.192 119 N HN 1.220 nan 8.380 nan 0.000 0.444 120 A N 1.390 124.214 122.820 0.006 0.000 1.624 120 A HA -0.163 4.159 4.320 0.002 0.000 0.310 120 A C 1.468 179.021 177.584 -0.052 0.000 1.077 120 A CA 0.982 53.004 52.037 -0.025 0.000 1.314 120 A CB -1.122 17.857 19.000 -0.035 0.000 0.857 120 A HN 0.602 nan 8.150 nan 0.000 0.237 121 S N 1.490 117.162 115.700 -0.046 0.000 2.402 121 S HA -0.040 4.431 4.470 0.002 0.000 0.229 121 S C -0.222 174.334 174.600 -0.073 0.000 1.021 121 S CA 1.000 59.157 58.200 -0.072 0.000 0.974 121 S CB -0.876 62.292 63.200 -0.053 0.000 0.800 121 S HN 0.535 nan 8.310 nan 0.000 0.484 122 P HA -0.058 nan 4.420 nan 0.000 0.213 122 P C 1.664 178.933 177.300 -0.051 0.000 1.170 122 P CA 1.191 64.263 63.100 -0.047 0.000 0.898 122 P CB -0.180 31.498 31.700 -0.036 0.000 0.787 123 R N -0.250 120.223 120.500 -0.045 0.000 2.136 123 R HA -0.181 4.160 4.340 0.002 0.000 0.242 123 R C 2.066 178.346 176.300 -0.034 0.000 1.131 123 R CA 2.205 58.292 56.100 -0.022 0.000 0.937 123 R CB -1.205 29.086 30.300 -0.015 0.000 0.863 123 R HN 0.007 nan 8.270 nan 0.000 0.435 124 V N 0.490 120.329 119.914 -0.126 0.000 2.358 124 V HA -0.222 3.899 4.120 0.002 0.000 0.246 124 V C 2.148 178.098 176.094 -0.239 0.000 1.047 124 V CA 1.859 63.964 62.300 -0.324 0.000 1.035 124 V CB -0.389 31.126 31.823 -0.514 0.000 0.658 124 V HN 0.338 nan 8.190 nan 0.000 0.452 125 K N -0.066 120.245 120.400 -0.149 0.000 2.002 125 K HA -0.161 4.160 4.320 0.002 0.000 0.209 125 K C 2.268 178.833 176.600 -0.058 0.000 1.048 125 K CA 2.021 58.253 56.287 -0.092 0.000 0.930 125 K CB -0.595 31.864 32.500 -0.068 0.000 0.714 125 K HN 0.450 nan 8.250 nan 0.000 0.438 126 T N 1.767 116.288 114.554 -0.055 0.000 2.624 126 T HA -0.199 4.152 4.350 0.002 0.000 0.268 126 T C 1.761 176.418 174.700 -0.072 0.000 1.041 126 T CA 1.541 63.609 62.100 -0.054 0.000 1.159 126 T CB -0.287 68.554 68.868 -0.045 0.000 0.863 126 T HN 0.117 nan 8.240 nan 0.000 0.434 127 L N -0.120 121.082 121.223 -0.035 0.000 2.109 127 L HA -0.010 4.331 4.340 0.002 0.000 0.207 127 L C 2.421 179.337 176.870 0.076 0.000 1.086 127 L CA 0.383 55.209 54.840 -0.023 0.000 0.760 127 L CB -0.542 41.686 42.059 0.281 0.000 0.910 127 L HN 0.179 nan 8.230 nan 0.000 0.437 128 L N 0.227 121.522 121.223 0.119 0.000 2.013 128 L HA -0.257 4.085 4.340 0.002 0.000 0.212 128 L C 2.575 179.519 176.870 0.124 0.000 1.073 128 L CA 1.730 56.678 54.840 0.179 0.000 0.753 128 L CB -0.931 41.181 42.059 0.087 0.000 0.890 128 L HN 0.238 nan 8.230 nan 0.000 0.432 129 E N -0.241 119.978 120.200 0.031 0.000 2.017 129 E HA -0.246 4.106 4.350 0.002 0.000 0.193 129 E C 2.302 178.883 176.600 -0.032 0.000 0.997 129 E CA 1.545 57.946 56.400 0.002 0.000 0.804 129 E CB -0.159 29.524 29.700 -0.028 0.000 0.757 129 E HN 0.315 nan 8.360 nan 0.000 0.448 130 K N -0.905 119.411 120.400 -0.140 0.000 2.059 130 K HA -0.177 4.145 4.320 0.002 0.000 0.212 130 K C 1.273 177.746 176.600 -0.212 0.000 1.050 130 K CA 1.744 57.860 56.287 -0.285 0.000 0.927 130 K CB -0.249 31.912 32.500 -0.565 0.000 0.714 130 K HN 0.147 nan 8.250 nan 0.000 0.447 131 F N 0.630 120.628 119.950 0.080 0.000 2.727 131 F HA 0.140 4.668 4.527 0.002 0.000 0.302 131 F C 0.076 175.943 175.800 0.111 0.000 1.097 131 F CA -0.000 58.049 58.000 0.082 0.000 1.330 131 F CB -0.071 38.978 39.000 0.080 0.000 1.084 131 F HN 0.157 nan 8.300 nan 0.000 0.578 132 D N 0.391 120.934 120.400 0.238 0.000 2.716 132 D HA -0.197 4.444 4.640 0.002 0.000 0.239 132 D C 0.673 177.119 176.300 0.243 0.000 1.125 132 D CA 0.426 54.529 54.000 0.172 0.000 0.681 132 D CB -1.180 39.694 40.800 0.124 0.000 1.070 132 D HN 0.329 nan 8.370 nan 0.000 0.432 133 L N -0.472 120.950 121.223 0.331 0.000 2.470 133 L HA 0.124 4.465 4.340 0.002 0.000 0.219 133 L C 2.423 179.575 176.870 0.470 0.000 1.071 133 L CA 0.363 55.505 54.840 0.502 0.000 0.850 133 L CB -0.168 42.237 42.059 0.576 0.000 1.040 133 L HN 0.012 nan 8.230 nan 0.000 0.475 134 K N 1.843 122.436 120.400 0.322 0.000 2.089 134 K HA -0.244 4.077 4.320 0.002 0.000 0.210 134 K C 2.040 178.737 176.600 0.161 0.000 1.048 134 K CA 1.905 58.363 56.287 0.286 0.000 0.926 134 K CB -0.021 32.564 32.500 0.142 0.000 0.714 134 K HN 0.308 nan 8.250 nan 0.000 0.448 135 K N -0.924 119.437 120.400 -0.065 0.000 2.360 135 K HA -0.182 4.140 4.320 0.002 0.000 0.201 135 K C 1.141 177.558 176.600 -0.304 0.000 1.046 135 K CA 1.444 57.600 56.287 -0.218 0.000 0.945 135 K CB -0.254 32.039 32.500 -0.344 0.000 0.750 135 K HN 0.243 nan 8.250 nan 0.000 0.464 136 Y N 0.324 120.521 120.300 -0.171 0.000 2.519 136 Y HA 0.170 4.721 4.550 0.002 0.000 0.287 136 Y C 0.235 175.857 175.900 -0.464 0.000 1.128 136 Y CA -0.272 57.593 58.100 -0.393 0.000 1.282 136 Y CB 0.029 38.106 38.460 -0.639 0.000 1.027 136 Y HN -0.118 nan 8.280 nan 0.000 0.551 137 F N 0.942 120.976 119.950 0.141 0.000 2.410 137 F HA 0.213 4.741 4.527 0.002 0.000 0.349 137 F C 1.099 176.928 175.800 0.049 0.000 1.117 137 F CA -1.247 56.806 58.000 0.089 0.000 1.104 137 F CB 0.794 39.838 39.000 0.073 0.000 1.122 137 F HN 0.037 nan 8.300 nan 0.000 0.483 138 D N 2.204 122.729 120.400 0.208 0.000 2.312 138 D HA 0.118 4.759 4.640 0.002 0.000 0.211 138 D C 0.414 176.793 176.300 0.131 0.000 0.964 138 D CA 0.714 54.795 54.000 0.135 0.000 0.877 138 D CB 0.440 41.299 40.800 0.098 0.000 0.924 138 D HN 0.441 nan 8.370 nan 0.000 0.515 139 A N 0.550 123.466 122.820 0.160 0.000 2.574 139 A HA 0.496 4.817 4.320 0.002 0.000 0.297 139 A C -1.737 175.859 177.584 0.019 0.000 1.062 139 A CA -0.619 51.469 52.037 0.085 0.000 0.686 139 A CB 1.660 20.704 19.000 0.072 0.000 1.285 139 A HN -0.031 nan 8.150 nan 0.000 0.403 140 L N 1.561 122.764 121.223 -0.034 0.000 2.325 140 L HA 0.692 5.033 4.340 0.002 0.000 0.281 140 L C 0.542 177.348 176.870 -0.107 0.000 1.004 140 L CA -0.304 54.453 54.840 -0.137 0.000 0.823 140 L CB 1.003 42.993 42.059 -0.116 0.000 1.236 140 L HN 0.968 nan 8.230 nan 0.000 0.415 141 A N 4.362 127.058 122.820 -0.207 0.000 3.079 141 A HA 0.688 5.010 4.320 0.002 0.000 0.315 141 A C 0.351 177.855 177.584 -0.133 0.000 1.334 141 A CA -0.246 51.689 52.037 -0.169 0.000 1.048 141 A CB -0.293 18.430 19.000 -0.462 0.000 1.156 141 A HN 0.664 nan 8.150 nan 0.000 0.523 154 K N -0.193 120.248 120.400 0.068 0.000 2.228 154 K HA -0.136 4.185 4.320 0.002 0.000 0.205 154 K C 1.992 178.908 176.600 0.527 0.000 1.045 154 K CA 2.470 58.924 56.287 0.279 0.000 0.931 154 K CB -1.185 31.574 32.500 0.431 0.000 0.727 154 K HN 0.896 nan 8.250 nan 0.000 0.458 155 I N -0.738 120.081 120.570 0.415 0.000 2.264 155 I HA -0.232 3.939 4.170 0.002 0.000 0.248 155 I C 1.985 178.457 176.117 0.591 0.000 1.111 155 I CA 1.650 63.253 61.300 0.505 0.000 1.382 155 I CB -0.094 38.090 38.000 0.308 0.000 1.060 155 I HN 0.342 nan 8.210 nan 0.000 0.418 156 F N 1.349 121.395 119.950 0.160 0.000 2.126 156 F HA -0.123 4.405 4.527 0.002 0.000 0.299 156 F C 2.598 178.427 175.800 0.049 0.000 1.096 156 F CA 1.202 59.251 58.000 0.081 0.000 1.255 156 F CB -1.822 37.203 39.000 0.041 0.000 0.997 156 F HN 0.140 nan 8.300 nan 0.000 0.479 157 G N -1.498 107.411 108.800 0.181 0.000 2.484 157 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 157 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 157 G C 1.525 176.350 174.900 -0.126 0.000 1.130 157 G CA 0.228 45.299 45.100 -0.049 0.000 0.784 157 G HN 0.285 nan 8.290 nan 0.000 0.543 158 F N 1.531 121.550 119.950 0.117 0.000 2.187 158 F HA 0.171 4.700 4.527 0.002 0.000 0.295 158 F C 2.983 178.835 175.800 0.087 0.000 1.091 158 F CA 0.654 58.711 58.000 0.096 0.000 1.308 158 F CB -0.345 38.705 39.000 0.083 0.000 1.030 158 F HN 0.194 nan 8.300 nan 0.000 0.487 159 A N 0.402 123.369 122.820 0.244 0.000 1.892 159 A HA -0.238 4.083 4.320 0.002 0.000 0.218 159 A C 2.137 179.789 177.584 0.113 0.000 1.188 159 A CA 1.925 54.040 52.037 0.131 0.000 0.631 159 A CB -1.185 17.843 19.000 0.047 0.000 0.822 159 A HN 0.345 nan 8.150 nan 0.000 0.447 160 L N -0.363 120.928 121.223 0.112 0.000 2.012 160 L HA -0.109 4.232 4.340 0.002 0.000 0.210 160 L C 2.768 179.743 176.870 0.175 0.000 1.073 160 L CA 2.337 57.259 54.840 0.137 0.000 0.748 160 L CB -0.913 41.228 42.059 0.137 0.000 0.891 160 L HN 0.377 nan 8.230 nan 0.000 0.431 161 A N -0.769 122.144 122.820 0.155 0.000 1.902 161 A HA -0.287 4.035 4.320 0.002 0.000 0.217 161 A C 2.438 180.092 177.584 0.116 0.000 1.181 161 A CA 2.036 54.171 52.037 0.162 0.000 0.623 161 A CB -0.629 18.443 19.000 0.121 0.000 0.818 161 A HN 0.493 nan 8.150 nan 0.000 0.443 162 K N -0.080 120.389 120.400 0.116 0.000 2.032 162 K HA -0.136 4.185 4.320 0.002 0.000 0.209 162 K C 1.684 178.323 176.600 0.066 0.000 1.048 162 K CA 1.991 58.333 56.287 0.090 0.000 0.927 162 K CB -0.294 32.267 32.500 0.102 0.000 0.712 162 K HN 0.461 nan 8.250 nan 0.000 0.441 163 V N -2.496 117.465 119.914 0.079 0.000 3.406 163 V HA 0.308 4.429 4.120 0.002 0.000 0.263 163 V C 0.699 176.819 176.094 0.043 0.000 1.172 163 V CA 0.293 62.634 62.300 0.068 0.000 1.140 163 V CB -0.842 31.035 31.823 0.091 0.000 0.784 163 V HN 0.470 nan 8.190 nan 0.000 0.467 164 G N 0.341 109.159 108.800 0.031 0.000 2.758 164 G HA2 -0.086 3.875 3.960 0.002 0.000 0.686 164 G HA3 -0.086 3.875 3.960 0.002 0.000 0.686 164 G C -0.821 174.088 174.900 0.016 0.000 1.389 164 G CA -0.111 44.942 45.100 -0.079 0.000 0.845 164 G HN 1.834 nan 8.290 nan 0.000 0.572 165 Y N -2.552 117.721 120.300 -0.044 0.000 2.615 165 Y HA 0.807 5.358 4.550 0.002 0.000 0.341 165 Y C -2.635 173.202 175.900 -0.106 0.000 1.089 165 Y CA -2.555 55.519 58.100 -0.043 0.000 1.049 165 Y CB 0.491 38.888 38.460 -0.105 0.000 1.296 165 Y HN 0.603 nan 8.280 nan 0.000 0.470 166 P HA 0.415 nan 4.420 nan 0.000 0.269 166 P C -0.969 176.571 177.300 0.401 0.000 1.209 166 P CA 0.090 63.359 63.100 0.281 0.000 0.776 166 P CB 0.946 32.664 31.700 0.031 0.000 0.876 167 A N 1.902 124.993 122.820 0.451 0.000 2.435 167 A HA 0.725 5.046 4.320 0.002 0.000 0.296 167 A C -1.111 176.649 177.584 0.294 0.000 1.147 167 A CA -0.612 51.651 52.037 0.376 0.000 0.775 167 A CB 1.270 20.424 19.000 0.255 0.000 1.340 167 A HN 0.318 nan 8.150 nan 0.000 0.427 168 V N 0.709 120.696 119.914 0.121 0.000 2.555 168 V HA 0.378 4.499 4.120 0.002 0.000 0.302 168 V C -0.553 175.605 176.094 0.107 0.000 1.038 168 V CA -0.361 61.938 62.300 -0.002 0.000 0.887 168 V CB 1.571 33.275 31.823 -0.199 0.000 0.991 168 V HN 0.962 nan 8.190 nan 0.000 0.434 169 H N 3.069 122.183 119.070 0.073 0.000 2.595 169 H HA 0.652 5.209 4.556 0.002 0.000 0.313 169 H C -1.120 174.189 175.328 -0.032 0.000 1.023 169 H CA -0.665 55.435 56.048 0.086 0.000 1.218 169 H CB 1.541 31.474 29.762 0.285 0.000 1.403 169 H HN 0.485 nan 8.280 nan 0.000 0.477 170 V N 5.301 125.287 119.914 0.120 0.000 2.383 170 V HA 0.572 4.693 4.120 0.002 0.000 0.275 170 V C 0.618 176.498 176.094 -0.358 0.000 1.036 170 V CA 0.082 62.322 62.300 -0.099 0.000 0.889 170 V CB 1.045 32.833 31.823 -0.059 0.000 0.985 170 V HN 0.950 nan 8.190 nan 0.000 0.459 171 G N 2.773 111.097 108.800 -0.793 0.000 2.698 171 G HA2 0.429 4.390 3.960 0.002 0.000 0.293 171 G HA3 0.429 4.390 3.960 0.002 0.000 0.293 171 G C -0.028 174.663 174.900 -0.348 0.000 1.437 171 G CA -0.010 44.500 45.100 -0.984 0.000 0.852 171 G HN 0.586 nan 8.290 nan 0.000 0.499 172 D N -1.319 119.032 120.400 -0.081 0.000 2.350 172 D HA 0.294 4.935 4.640 0.002 0.000 0.213 172 D C 1.185 177.621 176.300 0.227 0.000 1.031 172 D CA 1.006 55.061 54.000 0.092 0.000 0.861 172 D CB 0.441 41.308 40.800 0.112 0.000 0.926 172 D HN 1.688 nan 8.370 nan 0.000 0.520 173 I N 0.654 121.448 120.570 0.374 0.000 5.423 173 I HA -0.056 4.115 4.170 0.002 0.000 0.230 173 I C 0.551 176.879 176.117 0.351 0.000 1.812 173 I CA -0.332 61.225 61.300 0.429 0.000 1.903 173 I CB -2.888 35.153 38.000 0.069 0.000 3.338 173 I HN 0.093 nan 8.210 nan 0.000 0.208 174 Y N 1.429 121.713 120.300 -0.026 0.000 2.228 174 Y HA 0.097 4.649 4.550 0.002 0.000 0.285 174 Y C 1.217 177.034 175.900 -0.138 0.000 1.178 174 Y CA 1.836 59.898 58.100 -0.063 0.000 1.202 174 Y CB -1.164 37.144 38.460 -0.254 0.000 0.974 174 Y HN 1.067 nan 8.280 nan 0.000 0.527 175 E N -0.280 118.642 120.200 -2.130 0.000 3.500 175 E HA -0.309 4.043 4.350 0.002 0.000 0.337 175 E C -0.537 175.457 176.600 -1.010 0.000 1.533 175 E CA 1.596 57.017 56.400 -1.631 0.000 1.949 175 E CB -1.464 27.844 29.700 -0.654 0.000 1.853 175 E HN 0.372 nan 8.360 nan 0.000 0.459 176 L N 2.446 123.405 121.223 -0.440 0.000 2.369 176 L HA 0.188 4.529 4.340 0.002 0.000 0.279 176 L C 0.257 177.091 176.870 -0.060 0.000 1.108 176 L CA 0.409 55.137 54.840 -0.187 0.000 0.852 176 L CB 0.083 42.089 42.059 -0.089 0.000 1.169 176 L HN 0.243 nan 8.230 nan 0.000 0.452 177 D N 2.341 122.725 120.400 -0.026 0.000 2.340 177 D HA 0.173 4.814 4.640 0.002 0.000 0.251 177 D C -0.069 176.215 176.300 -0.026 0.000 1.080 177 D CA -0.032 53.924 54.000 -0.073 0.000 0.971 177 D CB 1.392 42.185 40.800 -0.011 0.000 1.137 177 D HN 0.586 nan 8.370 nan 0.000 0.475 178 Y N -1.595 118.699 120.300 -0.010 0.000 2.742 178 Y HA 0.339 4.890 4.550 0.002 0.000 0.248 178 Y C -0.294 175.538 175.900 -0.114 0.000 1.132 178 Y CA -0.835 57.228 58.100 -0.062 0.000 1.142 178 Y CB 0.247 38.676 38.460 -0.051 0.000 1.222 178 Y HN -0.002 nan 8.280 nan 0.000 0.575 179 I N 2.794 123.274 120.570 -0.150 0.000 2.441 179 I HA 0.680 4.851 4.170 0.002 0.000 0.287 179 I C 0.745 176.555 176.117 -0.512 0.000 1.049 179 I CA -0.035 61.133 61.300 -0.220 0.000 1.381 179 I CB 0.607 38.493 38.000 -0.191 0.000 1.409 179 I HN 0.600 nan 8.210 nan 0.000 0.523 180 G N 3.595 111.978 108.800 -0.695 0.000 2.350 180 G HA2 0.432 4.393 3.960 0.002 0.000 0.305 180 G HA3 0.432 4.393 3.960 0.002 0.000 0.305 180 G C -0.432 174.094 174.900 -0.625 0.000 1.479 180 G CA -0.048 44.254 45.100 -1.329 0.000 0.949 180 G HN 0.722 nan 8.290 nan 0.000 0.651 181 A N 0.312 122.859 122.820 -0.455 0.000 2.134 181 A HA 0.480 4.801 4.320 0.002 0.000 0.223 181 A C 1.897 179.441 177.584 -0.068 0.000 1.738 181 A CA 1.440 53.398 52.037 -0.133 0.000 0.722 181 A CB -0.253 18.749 19.000 0.003 0.000 1.346 181 A HN 0.569 nan 8.150 nan 0.000 0.557 182 K N -0.902 119.502 120.400 0.007 0.000 2.296 182 K HA 0.120 4.441 4.320 0.002 0.000 0.200 182 K C 0.335 176.940 176.600 0.008 0.000 1.048 182 K CA 0.642 56.940 56.287 0.018 0.000 0.966 182 K CB 0.130 32.660 32.500 0.050 0.000 0.754 182 K HN 0.238 nan 8.250 nan 0.000 0.466 183 R N -0.330 120.170 120.500 -0.000 0.000 2.663 183 R HA 0.113 4.454 4.340 0.002 0.000 0.267 183 R C -1.269 175.016 176.300 -0.024 0.000 1.038 183 R CA -0.383 55.734 56.100 0.028 0.000 0.886 183 R CB 2.115 32.478 30.300 0.106 0.000 1.249 183 R HN -0.082 nan 8.270 nan 0.000 0.463 184 S N 1.340 117.041 115.700 0.003 0.000 2.546 184 S HA -0.009 4.462 4.470 0.002 0.000 0.290 184 S C 0.531 175.216 174.600 0.142 0.000 1.290 184 S CA -0.027 58.170 58.200 -0.005 0.000 1.069 184 S CB 0.268 63.496 63.200 0.046 0.000 0.846 184 S HN 0.480 nan 8.310 nan 0.000 0.495 185 Y N 3.788 124.044 120.300 -0.073 0.000 2.529 185 Y HA 0.285 4.836 4.550 0.001 0.000 0.290 185 Y C 0.402 176.349 175.900 0.078 0.000 1.177 185 Y CA -0.388 57.652 58.100 -0.100 0.000 1.305 185 Y CB -0.433 37.791 38.460 -0.392 0.000 1.047 185 Y HN 0.351 nan 8.280 nan 0.000 0.522 186 V N 0.665 120.729 119.914 0.250 0.000 2.612 186 V HA 0.251 4.372 4.120 0.002 0.000 0.301 186 V C -0.914 175.312 176.094 0.219 0.000 1.059 186 V CA -1.321 61.129 62.300 0.250 0.000 0.886 186 V CB 2.352 34.305 31.823 0.217 0.000 1.007 186 V HN -0.113 nan 8.190 nan 0.000 0.426 187 D N 6.277 126.817 120.400 0.234 0.000 2.168 187 D HA 0.497 5.138 4.640 0.002 0.000 0.246 187 D C -2.540 173.842 176.300 0.137 0.000 1.050 187 D CA -1.283 52.815 54.000 0.163 0.000 0.857 187 D CB 2.624 43.531 40.800 0.178 0.000 1.169 187 D HN 0.291 nan 8.370 nan 0.000 0.453 188 P HA 0.443 nan 4.420 nan 0.000 0.284 188 P C -0.497 176.883 177.300 0.133 0.000 1.258 188 P CA -0.558 62.657 63.100 0.191 0.000 0.824 188 P CB 1.558 33.287 31.700 0.048 0.000 1.038 189 I N 2.054 122.732 120.570 0.179 0.000 2.436 189 I HA 0.226 4.397 4.170 0.002 0.000 0.289 189 I C -0.121 176.072 176.117 0.128 0.000 1.010 189 I CA -1.183 60.168 61.300 0.085 0.000 1.098 189 I CB 2.002 40.007 38.000 0.009 0.000 1.266 189 I HN 0.165 nan 8.210 nan 0.000 0.434 190 L N 7.936 129.203 121.223 0.073 0.000 2.315 190 L HA 0.375 4.716 4.340 0.002 0.000 0.283 190 L C -0.816 176.038 176.870 -0.026 0.000 1.089 190 L CA -0.081 54.784 54.840 0.042 0.000 0.833 190 L CB 0.838 42.862 42.059 -0.058 0.000 1.170 190 L HN 0.494 nan 8.230 nan 0.000 0.442 191 L N 5.514 126.700 121.223 -0.062 0.000 2.264 191 L HA 0.472 4.813 4.340 0.002 0.000 0.289 191 L C -0.810 176.027 176.870 -0.056 0.000 1.044 191 L CA 0.189 54.961 54.840 -0.114 0.000 0.807 191 L CB 1.021 42.950 42.059 -0.217 0.000 1.192 191 L HN 0.677 nan 8.230 nan 0.000 0.425 192 D N 3.947 124.331 120.400 -0.026 0.000 2.434 192 D HA 0.277 4.919 4.640 0.002 0.000 0.275 192 D C 0.763 177.036 176.300 -0.045 0.000 1.172 192 D CA -0.251 53.806 54.000 0.095 0.000 0.916 192 D CB 0.593 41.526 40.800 0.221 0.000 1.041 192 D HN 0.591 nan 8.370 nan 0.000 0.501 193 R N 1.431 121.785 120.500 -0.243 0.000 2.189 193 R HA -0.071 4.271 4.340 0.002 0.000 0.218 193 R C 0.330 176.429 176.300 -0.335 0.000 1.074 193 R CA 0.927 56.744 56.100 -0.473 0.000 0.991 193 R CB 0.230 29.954 30.300 -0.960 0.000 0.883 193 R HN 0.423 nan 8.270 nan 0.000 0.457 194 Y N -0.151 120.185 120.300 0.059 0.000 2.636 194 Y HA 0.153 4.704 4.550 0.002 0.000 0.260 194 Y C -0.160 175.793 175.900 0.088 0.000 1.177 194 Y CA -1.262 56.877 58.100 0.066 0.000 1.209 194 Y CB 0.187 38.687 38.460 0.066 0.000 1.166 194 Y HN -0.025 nan 8.280 nan 0.000 0.531 195 D N -0.607 119.912 120.400 0.198 0.000 2.716 195 D HA -0.277 4.365 4.640 0.002 0.000 0.239 195 D C 0.427 176.828 176.300 0.167 0.000 1.125 195 D CA 0.448 54.537 54.000 0.150 0.000 0.681 195 D CB -1.572 39.288 40.800 0.100 0.000 1.070 195 D HN 0.348 nan 8.370 nan 0.000 0.432 196 F N -0.097 119.830 119.950 -0.039 0.000 2.714 196 F HA 0.222 4.750 4.527 0.002 0.000 0.294 196 F C 0.367 175.905 175.800 -0.437 0.000 1.120 196 F CA 0.398 58.243 58.000 -0.258 0.000 1.398 196 F CB 0.292 39.054 39.000 -0.396 0.000 1.120 196 F HN 0.071 nan 8.300 nan 0.000 0.589 197 Y N 1.546 121.869 120.300 0.039 0.000 2.553 197 Y HA 0.342 4.894 4.550 0.002 0.000 0.369 197 Y C -1.749 174.130 175.900 -0.034 0.000 0.964 197 Y CA -2.617 55.459 58.100 -0.041 0.000 1.156 197 Y CB -0.238 38.242 38.460 0.034 0.000 1.218 197 Y HN -0.070 nan 8.280 nan 0.000 0.630 198 P HA -0.067 nan 4.420 nan 0.000 0.233 198 P C 0.242 177.559 177.300 0.028 0.000 1.167 198 P CA 1.201 64.318 63.100 0.028 0.000 0.770 198 P CB 0.568 32.261 31.700 -0.012 0.000 0.837 199 D N -0.561 119.858 120.400 0.031 0.000 2.339 199 D HA 0.053 4.694 4.640 0.002 0.000 0.217 199 D C 0.353 176.673 176.300 0.032 0.000 1.050 199 D CA 0.254 54.268 54.000 0.022 0.000 0.856 199 D CB 0.417 41.220 40.800 0.005 0.000 0.922 199 D HN 0.067 nan 8.370 nan 0.000 0.518 200 V N 1.675 121.622 119.914 0.056 0.000 2.364 200 V HA 0.254 4.376 4.120 0.002 0.000 0.272 200 V C 0.553 176.660 176.094 0.023 0.000 1.036 200 V CA -0.686 61.629 62.300 0.024 0.000 0.880 200 V CB 1.736 33.556 31.823 -0.005 0.000 0.991 200 V HN -0.097 nan 8.190 nan 0.000 0.460 201 R N 3.158 123.664 120.500 0.010 0.000 2.700 201 R HA 0.350 4.691 4.340 0.002 0.000 0.253 201 R C 0.685 176.986 176.300 0.002 0.000 1.091 201 R CA -0.154 55.951 56.100 0.009 0.000 1.104 201 R CB 0.772 31.076 30.300 0.008 0.000 1.202 201 R HN 0.773 nan 8.270 nan 0.000 0.532 202 D N -0.256 120.145 120.400 0.002 0.000 2.748 202 D HA -0.174 4.467 4.640 0.002 0.000 0.189 202 D C -0.530 175.766 176.300 -0.006 0.000 0.982 202 D CA 1.377 55.376 54.000 -0.001 0.000 1.017 202 D CB -0.447 40.352 40.800 -0.001 0.000 1.076 202 D HN 0.727 nan 8.370 nan 0.000 0.446 203 R N 0.158 120.656 120.500 -0.004 0.000 2.707 203 R HA 0.435 4.776 4.340 0.002 0.000 0.270 203 R C 0.566 176.857 176.300 -0.016 0.000 1.083 203 R CA -0.037 56.058 56.100 -0.008 0.000 1.182 203 R CB 1.121 31.427 30.300 0.011 0.000 1.084 203 R HN 0.060 nan 8.270 nan 0.000 0.528 204 V N -1.127 118.767 119.914 -0.034 0.000 2.864 204 V HA 0.409 4.530 4.120 0.002 0.000 0.314 204 V C 0.420 176.468 176.094 -0.076 0.000 1.073 204 V CA -0.823 61.443 62.300 -0.056 0.000 0.956 204 V CB 1.862 33.637 31.823 -0.080 0.000 1.023 204 V HN 1.043 nan 8.190 nan 0.000 0.435 205 K N 0.573 120.921 120.400 -0.087 0.000 2.358 205 K HA 0.437 4.758 4.320 0.002 0.000 0.197 205 K C 0.161 176.650 176.600 -0.185 0.000 1.025 205 K CA -0.098 56.121 56.287 -0.113 0.000 1.104 205 K CB 0.278 32.736 32.500 -0.070 0.000 0.855 205 K HN 0.616 nan 8.250 nan 0.000 0.531 206 N N 0.239 118.821 118.700 -0.197 0.000 2.525 206 N HA 0.276 5.017 4.740 0.002 0.000 0.270 206 N C -0.078 175.260 175.510 -0.287 0.000 1.321 206 N CA -0.685 52.228 53.050 -0.228 0.000 0.797 206 N CB 1.655 40.057 38.487 -0.142 0.000 1.529 206 N HN -0.073 nan 8.380 nan 0.000 0.491 207 L N 0.887 121.895 121.223 -0.357 0.000 2.395 207 L HA 0.123 4.465 4.340 0.002 0.000 0.218 207 L C 2.009 178.786 176.870 -0.156 0.000 1.130 207 L CA 0.684 55.219 54.840 -0.508 0.000 0.826 207 L CB -0.011 41.564 42.059 -0.806 0.000 0.941 207 L HN 0.317 nan 8.230 nan 0.000 0.451 208 R N 0.368 120.818 120.500 -0.083 0.000 2.061 208 R HA -0.155 4.186 4.340 0.002 0.000 0.230 208 R C 2.083 178.377 176.300 -0.010 0.000 1.140 208 R CA 1.496 57.591 56.100 -0.008 0.000 0.940 208 R CB -0.359 29.928 30.300 -0.021 0.000 0.839 208 R HN 0.381 nan 8.270 nan 0.000 0.429 209 E N 0.795 120.966 120.200 -0.047 0.000 2.097 209 E HA -0.237 4.114 4.350 0.002 0.000 0.196 209 E C 2.100 178.679 176.600 -0.036 0.000 1.000 209 E CA 1.307 57.682 56.400 -0.041 0.000 0.804 209 E CB -0.204 29.461 29.700 -0.057 0.000 0.740 209 E HN 0.393 nan 8.360 nan 0.000 0.454 210 A N 1.326 124.101 122.820 -0.074 0.000 1.883 210 A HA -0.191 4.130 4.320 0.002 0.000 0.217 210 A C 2.214 179.852 177.584 0.089 0.000 1.186 210 A CA 1.287 53.295 52.037 -0.050 0.000 0.624 210 A CB -0.635 18.232 19.000 -0.221 0.000 0.822 210 A HN 0.235 nan 8.150 nan 0.000 0.444 211 L N -0.275 121.065 121.223 0.194 0.000 2.046 211 L HA -0.216 4.125 4.340 0.002 0.000 0.208 211 L C 2.521 179.414 176.870 0.039 0.000 1.077 211 L CA 2.385 57.318 54.840 0.153 0.000 0.747 211 L CB -0.565 41.584 42.059 0.150 0.000 0.896 211 L HN 0.510 nan 8.230 nan 0.000 0.432 212 Q N -0.735 119.084 119.800 0.031 0.000 2.119 212 Q HA -0.255 4.086 4.340 0.002 0.000 0.201 212 Q C 2.209 178.217 176.000 0.013 0.000 0.972 212 Q CA 1.809 57.622 55.803 0.018 0.000 0.847 212 Q CB -0.156 28.589 28.738 0.012 0.000 0.903 212 Q HN 0.489 nan 8.270 nan 0.000 0.433 213 K N 1.119 121.522 120.400 0.005 0.000 2.057 213 K HA -0.126 4.195 4.320 0.002 0.000 0.206 213 K C 1.856 178.450 176.600 -0.011 0.000 1.050 213 K CA 1.020 57.306 56.287 -0.002 0.000 0.935 213 K CB -0.069 32.423 32.500 -0.012 0.000 0.715 213 K HN 0.111 nan 8.250 nan 0.000 0.439 214 I N 1.166 121.720 120.570 -0.028 0.000 2.194 214 I HA -0.314 3.857 4.170 0.002 0.000 0.246 214 I C 2.040 178.165 176.117 0.013 0.000 1.093 214 I CA 1.657 62.917 61.300 -0.066 0.000 1.355 214 I CB -0.258 37.647 38.000 -0.158 0.000 1.046 214 I HN 0.332 nan 8.210 nan 0.000 0.413 215 E N 0.335 120.555 120.200 0.033 0.000 2.107 215 E HA -0.083 4.268 4.350 0.002 0.000 0.191 215 E C 0.809 177.456 176.600 0.080 0.000 0.982 215 E CA 0.317 56.764 56.400 0.078 0.000 0.809 215 E CB 0.079 29.815 29.700 0.061 0.000 0.756 215 E HN 0.523 nan 8.360 nan 0.000 0.459 218 N N 0.000 118.856 118.700 0.260 0.000 1.763 218 N HA 0.000 4.741 4.740 0.002 0.000 0.220 218 N CA 0.000 53.185 53.050 0.225 0.000 0.885 218 N CB 0.000 38.654 38.487 0.279 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667