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 2nqp_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPVYKIALGI EYDGSKYYGW QRQNEVRSVQ EKLEKALSQV ANEPITVFCA DATA SEQUENCE GRTDAGVHGT GQVVHFETTA LRKDAAWTLG VNANLPGDIA VRWVKTVPDD DATA SEQUENCE FHARFSATAR RYRYIIYNHR LRPAVLSKGV THFYEPLDAE RMHRAAQCLL DATA SEQUENCE GENDFTSFRA VQCQSRTPWR NVMHINVTRH GPYVVVDIKA NAFVHHMVRN DATA SEQUENCE IVGSLMEVGA HNQPESWIAE LLAAKDRTLA AATAKAEGLY LVAVDYPDRY DATA SEQUENCE DLPKPPMGPL FLAD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.290 177.300 -0.016 0.000 1.155 7 P CA 0.000 63.112 63.100 0.021 0.000 0.800 7 P CB 0.000 31.726 31.700 0.043 0.000 0.726 8 P HA 0.338 nan 4.420 nan 0.000 0.275 8 P C -0.962 176.163 177.300 -0.292 0.000 1.227 8 P CA -0.153 62.811 63.100 -0.227 0.000 0.781 8 P CB 0.874 32.383 31.700 -0.317 0.000 0.906 9 V N 3.161 122.874 119.914 -0.335 0.000 2.483 9 V HA 0.308 4.435 4.120 0.011 0.000 0.295 9 V C -0.645 175.248 176.094 -0.335 0.000 1.035 9 V CA -0.603 61.581 62.300 -0.194 0.000 0.896 9 V CB 0.902 32.685 31.823 -0.067 0.000 0.986 9 V HN 0.436 nan 8.190 nan 0.000 0.447 10 Y N 2.447 122.747 120.300 -0.001 0.000 2.326 10 Y HA 0.547 5.104 4.550 0.011 0.000 0.331 10 Y C 0.166 175.972 175.900 -0.156 0.000 0.962 10 Y CA -0.881 57.188 58.100 -0.053 0.000 1.167 10 Y CB 1.802 40.249 38.460 -0.023 0.000 1.148 10 Y HN 0.559 nan 8.280 nan 0.000 0.463 11 K N 4.517 124.902 120.400 -0.026 0.000 2.267 11 K HA 0.544 4.871 4.320 0.011 0.000 0.282 11 K C -1.342 175.092 176.600 -0.277 0.000 1.078 11 K CA 0.147 56.360 56.287 -0.123 0.000 0.903 11 K CB 0.075 32.551 32.500 -0.040 0.000 1.111 11 K HN 0.666 nan 8.250 nan 0.000 0.475 12 I N 3.263 123.464 120.570 -0.614 0.000 2.493 12 I HA 0.478 4.655 4.170 0.011 0.000 0.298 12 I C -0.443 175.359 176.117 -0.526 0.000 0.998 12 I CA -1.159 59.703 61.300 -0.731 0.000 1.137 12 I CB 2.139 39.363 38.000 -1.293 0.000 1.310 12 I HN 0.665 nan 8.210 nan 0.000 0.445 13 A N 7.383 130.032 122.820 -0.285 0.000 2.303 13 A HA 0.825 5.152 4.320 0.011 0.000 0.320 13 A C -0.867 176.676 177.584 -0.068 0.000 1.192 13 A CA -0.450 51.519 52.037 -0.113 0.000 0.821 13 A CB 0.757 19.604 19.000 -0.255 0.000 1.188 13 A HN 0.666 nan 8.150 nan 0.000 0.492 14 L N 2.047 123.181 121.223 -0.148 0.000 2.346 14 L HA 0.654 5.000 4.340 0.011 0.000 0.274 14 L C 0.700 177.053 176.870 -0.862 0.000 1.007 14 L CA -0.793 53.799 54.840 -0.413 0.000 0.818 14 L CB 2.348 44.323 42.059 -0.141 0.000 1.284 14 L HN 0.814 nan 8.230 nan 0.000 0.424 15 G N 4.036 111.883 108.800 -1.589 0.000 2.607 15 G HA2 0.470 4.436 3.960 0.011 0.000 0.332 15 G HA3 0.470 4.436 3.960 0.011 0.000 0.332 15 G C -0.254 174.286 174.900 -0.599 0.000 1.046 15 G CA -0.316 43.921 45.100 -1.438 0.000 1.099 15 G HN 0.205 nan 8.290 nan 0.000 0.451 16 I N 1.129 121.553 120.570 -0.243 0.000 2.532 16 I HA 0.446 4.622 4.170 0.011 0.000 0.292 16 I C 0.299 176.476 176.117 0.099 0.000 1.014 16 I CA -0.739 60.552 61.300 -0.016 0.000 1.340 16 I CB 1.579 39.668 38.000 0.147 0.000 1.422 16 I HN 0.550 nan 8.210 nan 0.000 0.528 17 E N 5.144 125.447 120.200 0.171 0.000 2.340 17 E HA 0.623 4.979 4.350 0.011 0.000 0.273 17 E C -1.925 174.857 176.600 0.303 0.000 0.891 17 E CA -0.418 56.068 56.400 0.144 0.000 0.757 17 E CB 2.487 32.214 29.700 0.046 0.000 1.231 17 E HN 0.485 nan 8.360 nan 0.000 0.439 18 Y N 0.117 120.459 120.300 0.072 0.000 2.818 18 Y HA 0.489 5.045 4.550 0.011 0.000 0.341 18 Y C -1.701 174.268 175.900 0.116 0.000 1.283 18 Y CA -1.328 56.823 58.100 0.086 0.000 1.075 18 Y CB 0.892 39.404 38.460 0.086 0.000 1.370 18 Y HN 0.356 nan 8.280 nan 0.000 0.448 19 D N 0.128 120.732 120.400 0.339 0.000 2.404 19 D HA 0.324 4.970 4.640 0.011 0.000 0.267 19 D C 0.774 177.364 176.300 0.484 0.000 1.194 19 D CA -0.061 54.069 54.000 0.217 0.000 0.910 19 D CB 0.857 41.693 40.800 0.059 0.000 1.090 19 D HN 1.017 nan 8.370 nan 0.000 0.511 20 G N 1.515 110.725 108.800 0.684 0.000 2.653 20 G HA2 -0.200 3.767 3.960 0.011 0.000 0.212 20 G HA3 -0.200 3.767 3.960 0.011 0.000 0.212 20 G C 1.478 176.620 174.900 0.402 0.000 1.138 20 G CA 0.845 46.303 45.100 0.596 0.000 0.782 20 G HN 0.499 nan 8.290 nan 0.000 0.535 21 S N 0.333 116.256 115.700 0.372 0.000 2.402 21 S HA -0.104 4.373 4.470 0.011 0.000 0.233 21 S C 1.838 176.505 174.600 0.113 0.000 1.030 21 S CA 1.441 59.774 58.200 0.221 0.000 1.003 21 S CB -0.086 63.213 63.200 0.166 0.000 0.813 21 S HN 0.221 nan 8.310 nan 0.000 0.477 22 K N 0.160 120.583 120.400 0.038 0.000 2.437 22 K HA 0.425 4.752 4.320 0.011 0.000 0.205 22 K C -1.142 175.237 176.600 -0.369 0.000 1.026 22 K CA -0.185 55.998 56.287 -0.174 0.000 1.153 22 K CB 0.212 32.523 32.500 -0.317 0.000 0.863 22 K HN 0.484 nan 8.250 nan 0.000 0.502 23 Y N -1.123 119.279 120.300 0.169 0.000 2.499 23 Y HA 0.225 4.782 4.550 0.011 0.000 0.347 23 Y C -0.158 175.934 175.900 0.319 0.000 0.987 23 Y CA -1.197 57.006 58.100 0.172 0.000 1.044 23 Y CB 1.077 39.585 38.460 0.081 0.000 1.245 23 Y HN -0.039 nan 8.280 nan 0.000 0.461 24 Y N 1.856 122.259 120.300 0.171 0.000 2.706 24 Y HA 0.399 4.955 4.550 0.010 0.000 0.362 24 Y C 1.068 177.040 175.900 0.120 0.000 1.107 24 Y CA -0.062 58.104 58.100 0.111 0.000 1.477 24 Y CB -0.436 38.067 38.460 0.072 0.000 1.326 24 Y HN 0.792 nan 8.280 nan 0.000 0.499 25 G N -0.761 108.218 108.800 0.299 0.000 2.526 25 G HA2 -0.240 3.726 3.960 0.011 0.000 0.250 25 G HA3 -0.240 3.726 3.960 0.011 0.000 0.250 25 G C 0.318 175.332 174.900 0.190 0.000 1.289 25 G CA -0.204 45.037 45.100 0.236 0.000 0.947 25 G HN 0.367 nan 8.290 nan 0.000 0.517 26 W N 0.642 121.938 121.300 -0.008 0.000 2.726 26 W HA 0.290 4.955 4.660 0.009 0.000 0.285 26 W C 1.261 177.730 176.519 -0.084 0.000 1.110 26 W CA 1.376 58.654 57.345 -0.112 0.000 1.579 26 W CB -0.272 29.124 29.460 -0.106 0.000 1.118 26 W HN 0.772 nan 8.180 nan 0.000 0.556 27 Q N 3.347 123.315 119.800 0.280 0.000 2.398 27 Q HA -0.159 4.187 4.340 0.011 0.000 0.329 27 Q C 0.218 176.198 176.000 -0.033 0.000 1.079 27 Q CA 0.773 56.667 55.803 0.151 0.000 1.041 27 Q CB 0.183 29.022 28.738 0.168 0.000 1.084 27 Q HN 0.300 nan 8.270 nan 0.000 0.386 28 R N 3.193 123.622 120.500 -0.118 0.000 2.442 28 R HA 0.240 4.587 4.340 0.011 0.000 0.291 28 R C -0.261 176.005 176.300 -0.057 0.000 1.069 28 R CA -0.221 55.794 56.100 -0.143 0.000 1.022 28 R CB 0.689 30.879 30.300 -0.184 0.000 0.976 28 R HN 0.671 nan 8.270 nan 0.000 0.443 29 Q N 1.690 121.461 119.800 -0.048 0.000 2.587 29 Q HA 0.297 4.644 4.340 0.011 0.000 0.293 29 Q C -0.963 175.018 176.000 -0.032 0.000 1.083 29 Q CA -1.073 54.721 55.803 -0.014 0.000 0.792 29 Q CB 2.621 31.373 28.738 0.025 0.000 1.484 29 Q HN 0.719 nan 8.270 nan 0.000 0.446 30 N N 0.566 119.256 118.700 -0.016 0.000 2.515 30 N HA 0.098 4.845 4.740 0.011 0.000 0.279 30 N C -0.314 175.178 175.510 -0.030 0.000 1.164 30 N CA -0.197 52.838 53.050 -0.025 0.000 0.982 30 N CB 0.866 39.345 38.487 -0.013 0.000 1.170 30 N HN 0.665 nan 8.380 nan 0.000 0.474 31 E N -1.383 118.791 120.200 -0.043 0.000 5.171 31 E HA -0.239 4.118 4.350 0.011 0.000 0.184 31 E C -0.347 176.196 176.600 -0.095 0.000 1.101 31 E CA 1.641 58.011 56.400 -0.051 0.000 2.026 31 E CB -0.778 28.907 29.700 -0.025 0.000 1.810 31 E HN 0.453 nan 8.360 nan 0.000 0.414 32 V N -0.491 119.357 119.914 -0.110 0.000 2.850 32 V HA 0.700 4.827 4.120 0.011 0.000 0.315 32 V C 0.412 176.379 176.094 -0.212 0.000 1.064 32 V CA -0.291 61.866 62.300 -0.238 0.000 0.979 32 V CB 1.774 33.427 31.823 -0.284 0.000 1.039 32 V HN 0.309 nan 8.190 nan 0.000 0.452 33 R N 2.311 122.635 120.500 -0.294 0.000 2.539 33 R HA 0.715 5.061 4.340 0.011 0.000 0.275 33 R C -0.361 175.944 176.300 0.008 0.000 1.077 33 R CA 0.179 56.212 56.100 -0.113 0.000 1.097 33 R CB 1.051 31.314 30.300 -0.063 0.000 1.018 33 R HN 1.062 nan 8.270 nan 0.000 0.483 34 S N 0.758 116.450 115.700 -0.014 0.000 2.536 34 S HA 0.176 4.652 4.470 0.011 0.000 0.271 34 S C 0.706 174.996 174.600 -0.517 0.000 1.134 34 S CA -1.009 57.105 58.200 -0.144 0.000 0.897 34 S CB 1.788 64.872 63.200 -0.194 0.000 1.094 34 S HN 0.323 nan 8.310 nan 0.000 0.473 35 V N 2.051 121.495 119.914 -0.784 0.000 2.282 35 V HA -0.275 3.852 4.120 0.011 0.000 0.249 35 V C 2.932 178.275 176.094 -1.251 0.000 1.057 35 V CA 2.521 64.118 62.300 -1.171 0.000 1.032 35 V CB -1.016 30.156 31.823 -1.085 0.000 0.645 35 V HN 1.051 nan 8.190 nan 0.000 0.447 36 Q N -0.162 118.667 119.800 -1.618 0.000 2.096 36 Q HA -0.306 4.041 4.340 0.011 0.000 0.204 36 Q C 2.322 177.834 176.000 -0.813 0.000 0.982 36 Q CA 2.352 57.203 55.803 -1.588 0.000 0.850 36 Q CB -0.100 27.745 28.738 -1.489 0.000 0.901 36 Q HN 0.810 nan 8.270 nan 0.000 0.422 37 E N -0.118 119.724 120.200 -0.596 0.000 2.017 37 E HA -0.203 4.154 4.350 0.011 0.000 0.193 37 E C 1.984 178.378 176.600 -0.343 0.000 0.997 37 E CA 1.080 57.254 56.400 -0.376 0.000 0.804 37 E CB 0.131 29.671 29.700 -0.268 0.000 0.757 37 E HN 0.127 nan 8.360 nan 0.000 0.448 38 K N 0.518 120.702 120.400 -0.360 0.000 2.063 38 K HA -0.182 4.144 4.320 0.011 0.000 0.208 38 K C 2.234 178.655 176.600 -0.300 0.000 1.048 38 K CA 0.773 56.895 56.287 -0.275 0.000 0.928 38 K CB -0.585 31.761 32.500 -0.257 0.000 0.713 38 K HN 0.226 nan 8.250 nan 0.000 0.442 39 L N 2.015 122.984 121.223 -0.423 0.000 2.093 39 L HA -0.131 4.216 4.340 0.011 0.000 0.208 39 L C 1.888 178.561 176.870 -0.327 0.000 1.085 39 L CA 1.750 56.368 54.840 -0.371 0.000 0.755 39 L CB -0.314 41.466 42.059 -0.464 0.000 0.904 39 L HN 0.165 nan 8.230 nan 0.000 0.435 40 E N -0.564 119.426 120.200 -0.349 0.000 2.072 40 E HA -0.069 4.288 4.350 0.011 0.000 0.190 40 E C 0.600 177.066 176.600 -0.223 0.000 0.982 40 E CA 1.080 57.298 56.400 -0.303 0.000 0.803 40 E CB 0.107 29.631 29.700 -0.294 0.000 0.755 40 E HN 0.221 nan 8.360 nan 0.000 0.453 41 K N -2.622 117.662 120.400 -0.194 0.000 0.000 41 K HA 0.516 4.842 4.320 0.011 0.000 0.000 41 K C -1.477 nan 176.600 nan 0.000 0.000 41 K CA 0.021 56.225 56.287 -0.139 0.000 0.000 41 K CB 0.772 33.197 32.500 -0.125 0.000 0.000 41 K HN 0.061 nan 8.250 nan 0.000 0.000 42 A N -0.726 122.018 122.820 -0.126 0.000 0.000 42 A HA 0.243 4.569 4.320 0.011 0.000 0.000 42 A C 1.501 179.040 177.584 -0.074 0.000 0.000 42 A CA 0.447 52.429 52.037 -0.093 0.000 0.000 42 A CB -0.855 18.089 19.000 -0.093 0.000 0.000 42 A HN 0.677 nan 8.150 nan 0.000 0.000 43 L N 1.221 122.372 121.223 -0.119 0.000 2.051 43 L HA -0.247 4.099 4.340 0.011 0.000 0.214 43 L C 2.647 179.510 176.870 -0.011 0.000 1.076 43 L CA 2.057 56.840 54.840 -0.096 0.000 0.758 43 L CB -0.293 41.508 42.059 -0.429 0.000 0.890 43 L HN 0.547 nan 8.230 nan 0.000 0.433 44 S N -0.821 114.834 115.700 -0.074 0.000 2.368 44 S HA -0.227 4.250 4.470 0.011 0.000 0.224 44 S C 1.836 176.433 174.600 -0.005 0.000 1.029 44 S CA 1.218 59.400 58.200 -0.030 0.000 0.988 44 S CB -0.195 62.967 63.200 -0.063 0.000 0.838 44 S HN 0.488 nan 8.310 nan 0.000 0.462 45 Q N 0.392 120.175 119.800 -0.028 0.000 2.135 45 Q HA -0.087 4.259 4.340 0.011 0.000 0.204 45 Q C 2.226 178.205 176.000 -0.036 0.000 0.981 45 Q CA 1.314 57.098 55.803 -0.032 0.000 0.856 45 Q CB -0.384 28.327 28.738 -0.044 0.000 0.902 45 Q HN 0.354 nan 8.270 nan 0.000 0.425 46 V N 0.911 120.806 119.914 -0.031 0.000 2.244 46 V HA -0.216 3.911 4.120 0.011 0.000 0.244 46 V C 2.129 178.162 176.094 -0.103 0.000 1.042 46 V CA 1.825 64.056 62.300 -0.114 0.000 1.006 46 V CB -0.873 30.839 31.823 -0.184 0.000 0.641 46 V HN 0.405 nan 8.190 nan 0.000 0.446 47 A N -0.200 122.664 122.820 0.073 0.000 2.216 47 A HA -0.136 4.191 4.320 0.011 0.000 0.214 47 A C 1.278 178.912 177.584 0.084 0.000 1.160 47 A CA 1.095 53.234 52.037 0.171 0.000 0.725 47 A CB -1.031 18.220 19.000 0.418 0.000 0.784 47 A HN 0.801 nan 8.150 nan 0.000 0.472 48 N N -0.639 118.080 118.700 0.032 0.000 2.721 48 N HA -0.211 4.535 4.740 0.011 0.000 0.249 48 N C -0.245 175.286 175.510 0.035 0.000 1.072 48 N CA 1.424 54.484 53.050 0.017 0.000 0.710 48 N CB -1.033 37.456 38.487 0.003 0.000 0.993 48 N HN 0.898 nan 8.380 nan 0.000 0.547 49 E N -2.474 117.756 120.200 0.050 0.000 2.375 49 E HA 0.491 4.848 4.350 0.011 0.000 0.280 49 E C -3.145 173.475 176.600 0.033 0.000 0.972 49 E CA -2.193 54.236 56.400 0.049 0.000 0.782 49 E CB 1.299 31.047 29.700 0.080 0.000 1.229 49 E HN -0.089 nan 8.360 nan 0.000 0.439 50 P HA 0.065 nan 4.420 nan 0.000 0.263 50 P C -0.704 176.590 177.300 -0.010 0.000 1.195 50 P CA 0.248 63.341 63.100 -0.011 0.000 0.762 50 P CB 0.225 31.919 31.700 -0.010 0.000 0.799 51 I N 3.000 123.536 120.570 -0.056 0.000 2.569 51 I HA 0.361 4.537 4.170 0.011 0.000 0.296 51 I C 0.198 176.214 176.117 -0.168 0.000 1.028 51 I CA -0.286 60.962 61.300 -0.085 0.000 1.082 51 I CB 2.048 39.955 38.000 -0.155 0.000 1.264 51 I HN 0.179 nan 8.210 nan 0.000 0.429 52 T N 4.978 119.417 114.554 -0.192 0.000 2.881 52 T HA 0.536 4.892 4.350 0.011 0.000 0.291 52 T C -0.150 174.240 174.700 -0.517 0.000 0.990 52 T CA -0.546 61.357 62.100 -0.329 0.000 0.976 52 T CB 2.020 70.707 68.868 -0.302 0.000 0.970 52 T HN 0.441 nan 8.240 nan 0.000 0.438 53 V N 0.478 120.065 119.914 -0.545 0.000 2.850 53 V HA 0.852 4.978 4.120 0.011 0.000 0.315 53 V C -1.116 174.536 176.094 -0.735 0.000 1.064 53 V CA -1.097 60.880 62.300 -0.538 0.000 0.979 53 V CB 1.229 32.897 31.823 -0.259 0.000 1.039 53 V HN 0.769 nan 8.190 nan 0.000 0.452 54 F N 2.200 122.011 119.950 -0.232 0.000 2.460 54 F HA 0.615 5.147 4.527 0.009 0.000 0.341 54 F C 0.597 176.334 175.800 -0.104 0.000 1.130 54 F CA -0.670 57.203 58.000 -0.211 0.000 0.962 54 F CB 1.448 40.155 39.000 -0.488 0.000 1.171 54 F HN 0.954 nan 8.300 nan 0.000 0.436 55 C N 1.058 120.413 119.300 0.091 0.000 2.398 55 C HA 0.785 5.251 4.460 0.011 0.000 0.364 55 C C 1.534 176.467 174.990 -0.096 0.000 1.219 55 C CA -0.270 58.661 59.018 -0.145 0.000 2.312 55 C CB 0.783 28.077 27.740 -0.743 0.000 2.428 55 C HN 1.030 nan 8.230 nan 0.000 0.564 56 A N 1.925 124.701 122.820 -0.073 0.000 2.067 56 A HA 0.457 4.784 4.320 0.011 0.000 0.219 56 A C 1.202 178.736 177.584 -0.083 0.000 1.158 56 A CA 1.191 53.226 52.037 -0.003 0.000 0.661 56 A CB -0.755 18.306 19.000 0.101 0.000 0.801 56 A HN 2.167 nan 8.150 nan 0.000 0.452 57 G N -0.248 108.447 108.800 -0.175 0.000 2.524 57 G HA2 0.457 4.423 3.960 0.011 0.000 0.306 57 G HA3 0.457 4.423 3.960 0.011 0.000 0.306 57 G C -0.835 173.929 174.900 -0.227 0.000 1.420 57 G CA -1.064 43.958 45.100 -0.131 0.000 1.086 57 G HN 0.369 nan 8.290 nan 0.000 0.591 58 R N 1.208 121.611 120.500 -0.161 0.000 2.438 58 R HA 0.534 4.881 4.340 0.011 0.000 0.287 58 R C 0.347 176.645 176.300 -0.003 0.000 1.077 58 R CA -0.417 55.605 56.100 -0.130 0.000 1.034 58 R CB 0.761 31.081 30.300 0.033 0.000 0.993 58 R HN 0.546 nan 8.270 nan 0.000 0.459 59 T N -1.222 113.378 114.554 0.078 0.000 2.902 59 T HA 0.218 4.575 4.350 0.011 0.000 0.283 59 T C -0.003 174.784 174.700 0.145 0.000 1.009 59 T CA -1.043 61.132 62.100 0.124 0.000 1.051 59 T CB 1.630 70.609 68.868 0.186 0.000 0.999 59 T HN 0.378 nan 8.240 nan 0.000 0.474 60 D N 1.137 121.595 120.400 0.095 0.000 2.377 60 D HA 0.381 5.028 4.640 0.011 0.000 0.245 60 D C 0.531 176.897 176.300 0.111 0.000 1.196 60 D CA -0.108 53.957 54.000 0.109 0.000 0.962 60 D CB 0.905 41.771 40.800 0.111 0.000 1.127 60 D HN 0.933 nan 8.370 nan 0.000 0.471 61 A N 0.084 122.970 122.820 0.111 0.000 2.545 61 A HA 0.399 4.726 4.320 0.011 0.000 0.253 61 A C 1.248 178.855 177.584 0.038 0.000 1.074 61 A CA 0.930 53.025 52.037 0.096 0.000 0.760 61 A CB -0.348 18.673 19.000 0.034 0.000 1.005 61 A HN 0.739 nan 8.150 nan 0.000 0.506 62 G N 1.529 110.357 108.800 0.046 0.000 2.493 62 G HA2 -0.177 3.789 3.960 0.011 0.000 0.206 62 G HA3 -0.177 3.789 3.960 0.011 0.000 0.206 62 G C 0.326 175.061 174.900 -0.275 0.000 1.109 62 G CA -0.148 44.917 45.100 -0.058 0.000 0.689 62 G HN 1.450 nan 8.290 nan 0.000 0.516 63 V N 3.215 122.998 119.914 -0.219 0.000 2.673 63 V HA 0.395 4.521 4.120 0.011 0.000 0.303 63 V C 0.939 176.836 176.094 -0.328 0.000 1.046 63 V CA 0.439 62.528 62.300 -0.353 0.000 1.126 63 V CB 0.466 32.230 31.823 -0.098 0.000 0.934 63 V HN 0.552 nan 8.190 nan 0.000 0.487 64 H N 1.474 120.371 119.070 -0.288 0.000 2.523 64 H HA 0.776 5.338 4.556 0.011 0.000 0.345 64 H C 0.482 175.467 175.328 -0.571 0.000 1.261 64 H CA -0.154 55.643 56.048 -0.417 0.000 1.343 64 H CB 1.207 30.625 29.762 -0.574 0.000 1.650 64 H HN 0.867 nan 8.280 nan 0.000 0.591 65 G N -1.126 107.158 108.800 -0.860 0.000 2.731 65 G HA2 0.424 4.391 3.960 0.011 0.000 0.298 65 G HA3 0.424 4.391 3.960 0.011 0.000 0.298 65 G C 0.007 174.653 174.900 -0.423 0.000 1.424 65 G CA -0.421 44.224 45.100 -0.759 0.000 1.029 65 G HN 0.751 nan 8.290 nan 0.000 0.518 66 T N -1.723 112.724 114.554 -0.177 0.000 3.080 66 T HA 0.295 4.651 4.350 0.011 0.000 0.280 66 T C 1.341 176.025 174.700 -0.027 0.000 0.926 66 T CA 0.973 63.024 62.100 -0.081 0.000 0.883 66 T CB 0.904 69.732 68.868 -0.066 0.000 1.194 66 T HN 1.124 nan 8.240 nan 0.000 0.541 67 G N 0.824 109.600 108.800 -0.041 0.000 3.651 67 G HA2 0.321 4.287 3.960 0.011 0.000 0.267 67 G HA3 0.321 4.287 3.960 0.011 0.000 0.267 67 G C 0.178 175.102 174.900 0.041 0.000 1.009 67 G CA -0.362 44.756 45.100 0.030 0.000 0.866 67 G HN 0.447 nan 8.290 nan 0.000 0.488 68 Q N 1.087 120.881 119.800 -0.011 0.000 2.369 68 Q HA 0.342 4.688 4.340 0.011 0.000 0.295 68 Q C -0.549 175.454 176.000 0.005 0.000 1.075 68 Q CA 0.617 56.400 55.803 -0.033 0.000 0.941 68 Q CB 1.001 29.736 28.738 -0.005 0.000 1.260 68 Q HN 0.040 nan 8.270 nan 0.000 0.417 69 V N 5.003 124.935 119.914 0.030 0.000 2.686 69 V HA 0.659 4.786 4.120 0.011 0.000 0.306 69 V C -0.646 175.496 176.094 0.081 0.000 1.065 69 V CA -0.482 61.873 62.300 0.091 0.000 0.894 69 V CB 1.693 33.725 31.823 0.347 0.000 1.004 69 V HN 0.746 nan 8.190 nan 0.000 0.424 70 V N 1.109 121.060 119.914 0.062 0.000 3.102 70 V HA 0.834 4.960 4.120 0.011 0.000 0.312 70 V C -0.886 175.349 176.094 0.235 0.000 1.135 70 V CA -0.505 61.872 62.300 0.129 0.000 1.022 70 V CB 2.225 34.114 31.823 0.110 0.000 1.056 70 V HN 1.141 nan 8.190 nan 0.000 0.436 71 H N 0.961 120.157 119.070 0.210 0.000 2.980 71 H HA 0.838 5.400 4.556 0.010 0.000 0.367 71 H C -1.854 173.653 175.328 0.299 0.000 1.206 71 H CA -0.690 55.476 56.048 0.198 0.000 1.126 71 H CB 2.288 32.159 29.762 0.182 0.000 1.838 71 H HN 1.012 nan 8.280 nan 0.000 0.552 72 F N -0.981 118.958 119.950 -0.018 0.000 2.779 72 F HA 0.643 5.175 4.527 0.010 0.000 0.316 72 F C -1.677 174.147 175.800 0.041 0.000 1.164 72 F CA -1.180 56.767 58.000 -0.088 0.000 0.924 72 F CB 1.518 40.391 39.000 -0.213 0.000 1.348 72 F HN 0.536 nan 8.300 nan 0.000 0.467 73 E N 0.505 120.776 120.200 0.119 0.000 2.224 73 E HA 0.501 4.857 4.350 0.011 0.000 0.265 73 E C -1.455 175.243 176.600 0.164 0.000 0.878 73 E CA -0.932 55.504 56.400 0.060 0.000 0.759 73 E CB 2.407 32.178 29.700 0.117 0.000 1.164 73 E HN 0.759 nan 8.360 nan 0.000 0.414 74 T N 0.259 114.919 114.554 0.177 0.000 2.893 74 T HA 0.217 4.573 4.350 0.011 0.000 0.293 74 T C 0.992 175.888 174.700 0.328 0.000 1.027 74 T CA -0.422 61.846 62.100 0.280 0.000 0.988 74 T CB 1.426 70.534 68.868 0.400 0.000 1.043 74 T HN 0.509 nan 8.240 nan 0.000 0.461 75 T N 1.411 116.125 114.554 0.268 0.000 3.055 75 T HA 0.352 4.708 4.350 0.011 0.000 0.265 75 T C 0.955 175.864 174.700 0.349 0.000 1.111 75 T CA 0.338 62.598 62.100 0.266 0.000 1.118 75 T CB -0.142 68.822 68.868 0.159 0.000 0.909 75 T HN 0.782 nan 8.240 nan 0.000 0.501 76 A N 1.389 124.388 122.820 0.298 0.000 2.363 76 A HA 0.667 4.993 4.320 0.011 0.000 0.270 76 A C -0.351 177.313 177.584 0.134 0.000 1.121 76 A CA -0.736 51.426 52.037 0.210 0.000 0.800 76 A CB 0.208 19.311 19.000 0.171 0.000 1.052 76 A HN 0.541 nan 8.150 nan 0.000 0.493 77 L N 3.746 124.957 121.223 -0.021 0.000 2.262 77 L HA 0.516 4.863 4.340 0.011 0.000 0.288 77 L C -0.257 176.517 176.870 -0.161 0.000 1.035 77 L CA -0.190 54.507 54.840 -0.238 0.000 0.820 77 L CB 0.423 42.343 42.059 -0.231 0.000 1.204 77 L HN 0.656 nan 8.230 nan 0.000 0.424 78 R N 2.811 123.208 120.500 -0.171 0.000 2.637 78 R HA 0.392 4.738 4.340 0.011 0.000 0.291 78 R C -0.468 175.659 176.300 -0.288 0.000 0.963 78 R CA -0.798 55.062 56.100 -0.400 0.000 0.901 78 R CB 1.784 31.455 30.300 -1.048 0.000 1.160 78 R HN 0.559 nan 8.270 nan 0.000 0.457 79 K N 0.568 120.828 120.400 -0.235 0.000 2.187 79 K HA 0.046 4.373 4.320 0.011 0.000 0.247 79 K C 0.397 176.948 176.600 -0.081 0.000 1.019 79 K CA -0.036 56.185 56.287 -0.110 0.000 0.893 79 K CB 0.302 32.754 32.500 -0.081 0.000 1.025 79 K HN 0.495 nan 8.250 nan 0.000 0.500 80 D N 0.759 121.185 120.400 0.044 0.000 2.177 80 D HA -0.229 4.417 4.640 0.011 0.000 0.189 80 D C 2.137 178.485 176.300 0.081 0.000 1.002 80 D CA 3.007 57.087 54.000 0.133 0.000 0.845 80 D CB -0.958 39.908 40.800 0.111 0.000 0.960 80 D HN 0.768 nan 8.370 nan 0.000 0.447 81 A N 0.775 123.604 122.820 0.015 0.000 1.971 81 A HA -0.221 4.106 4.320 0.011 0.000 0.222 81 A C 2.304 179.855 177.584 -0.055 0.000 1.182 81 A CA 2.992 55.026 52.037 -0.004 0.000 0.649 81 A CB -0.965 18.021 19.000 -0.024 0.000 0.818 81 A HN 0.297 nan 8.150 nan 0.000 0.458 82 A N -1.507 121.201 122.820 -0.186 0.000 1.940 82 A HA -0.175 4.151 4.320 0.011 0.000 0.219 82 A C 2.012 179.435 177.584 -0.268 0.000 1.176 82 A CA 1.424 53.255 52.037 -0.343 0.000 0.631 82 A CB -0.854 17.764 19.000 -0.637 0.000 0.814 82 A HN 0.816 nan 8.150 nan 0.000 0.446 83 W N 0.113 121.427 121.300 0.023 0.000 2.523 83 W HA -0.025 4.642 4.660 0.011 0.000 0.278 83 W C 2.652 179.183 176.519 0.020 0.000 1.236 83 W CA 1.082 58.452 57.345 0.041 0.000 1.306 83 W CB -0.257 29.261 29.460 0.097 0.000 1.101 83 W HN 0.464 nan 8.180 nan 0.000 0.577 84 T N -0.844 113.853 114.554 0.238 0.000 3.139 84 T HA -0.034 4.323 4.350 0.011 0.000 0.226 84 T C 1.741 176.489 174.700 0.080 0.000 1.010 84 T CA 0.718 62.905 62.100 0.145 0.000 1.487 84 T CB -0.938 68.012 68.868 0.138 0.000 1.204 84 T HN -0.023 nan 8.240 nan 0.000 0.437 85 L N 1.600 122.854 121.223 0.052 0.000 2.081 85 L HA -0.002 4.344 4.340 0.011 0.000 0.212 85 L C 3.037 179.909 176.870 0.003 0.000 1.080 85 L CA 1.541 56.394 54.840 0.022 0.000 0.754 85 L CB -1.343 40.721 42.059 0.008 0.000 0.893 85 L HN 0.617 nan 8.230 nan 0.000 0.433 86 G N -0.059 108.734 108.800 -0.011 0.000 2.575 86 G HA2 -0.200 3.766 3.960 0.011 0.000 0.215 86 G HA3 -0.200 3.766 3.960 0.011 0.000 0.215 86 G C 1.556 176.447 174.900 -0.015 0.000 1.262 86 G CA 0.937 46.013 45.100 -0.041 0.000 0.807 86 G HN 0.137 nan 8.290 nan 0.000 0.567 87 V N 1.769 121.698 119.914 0.025 0.000 2.278 87 V HA -0.287 3.840 4.120 0.011 0.000 0.251 87 V C 2.758 178.850 176.094 -0.002 0.000 1.062 87 V CA 2.211 64.527 62.300 0.025 0.000 1.038 87 V CB -0.692 31.174 31.823 0.072 0.000 0.646 87 V HN 0.324 nan 8.190 nan 0.000 0.447 88 N N 0.390 119.096 118.700 0.010 0.000 2.094 88 N HA -0.170 4.576 4.740 0.011 0.000 0.191 88 N C 1.766 177.273 175.510 -0.006 0.000 1.023 88 N CA 1.766 54.817 53.050 0.002 0.000 0.857 88 N CB -0.598 37.897 38.487 0.014 0.000 1.013 88 N HN 0.541 nan 8.380 nan 0.000 0.426 89 A N 0.259 123.074 122.820 -0.009 0.000 2.125 89 A HA -0.046 4.281 4.320 0.011 0.000 0.219 89 A C 1.694 179.266 177.584 -0.021 0.000 1.156 89 A CA 1.084 53.112 52.037 -0.015 0.000 0.671 89 A CB -0.157 18.831 19.000 -0.020 0.000 0.794 89 A HN 0.293 nan 8.150 nan 0.000 0.459 90 N N -0.983 117.701 118.700 -0.026 0.000 2.250 90 N HA 0.208 4.955 4.740 0.011 0.000 0.190 90 N C 0.111 175.598 175.510 -0.039 0.000 1.116 90 N CA 0.002 53.031 53.050 -0.035 0.000 0.881 90 N CB 0.381 38.842 38.487 -0.043 0.000 1.006 90 N HN 0.372 nan 8.380 nan 0.000 0.491 91 L N 1.874 123.076 121.223 -0.035 0.000 2.439 91 L HA 0.313 4.659 4.340 0.011 0.000 0.261 91 L C -1.951 174.912 176.870 -0.011 0.000 1.153 91 L CA -1.461 53.356 54.840 -0.039 0.000 0.808 91 L CB 0.507 42.541 42.059 -0.042 0.000 1.126 91 L HN -0.211 nan 8.230 nan 0.000 0.460 92 P HA 0.061 nan 4.420 nan 0.000 0.272 92 P C 0.512 177.842 177.300 0.050 0.000 1.240 92 P CA -0.193 62.933 63.100 0.044 0.000 0.791 92 P CB 0.649 32.418 31.700 0.115 0.000 0.978 93 G N 1.022 109.850 108.800 0.047 0.000 2.432 93 G HA2 -0.242 3.725 3.960 0.011 0.000 0.219 93 G HA3 -0.242 3.725 3.960 0.011 0.000 0.219 93 G C 0.728 175.668 174.900 0.067 0.000 1.135 93 G CA 0.888 46.013 45.100 0.043 0.000 0.767 93 G HN 0.600 nan 8.290 nan 0.000 0.550 94 D N -0.043 120.425 120.400 0.114 0.000 2.277 94 D HA 0.024 4.671 4.640 0.011 0.000 0.208 94 D C 1.130 177.541 176.300 0.184 0.000 0.962 94 D CA 0.267 54.363 54.000 0.161 0.000 0.865 94 D CB -0.057 40.892 40.800 0.249 0.000 0.939 94 D HN 0.366 nan 8.370 nan 0.000 0.510 95 I N 0.308 120.960 120.570 0.137 0.000 2.498 95 I HA 0.621 4.797 4.170 0.011 0.000 0.301 95 I C -0.212 175.941 176.117 0.059 0.000 0.984 95 I CA -1.107 60.246 61.300 0.089 0.000 1.204 95 I CB 1.805 39.767 38.000 -0.064 0.000 1.362 95 I HN 0.032 nan 8.210 nan 0.000 0.471 96 A N 4.233 127.094 122.820 0.070 0.000 2.594 96 A HA 0.668 4.995 4.320 0.011 0.000 0.296 96 A C -1.305 176.291 177.584 0.020 0.000 1.061 96 A CA -0.520 51.539 52.037 0.036 0.000 0.689 96 A CB 1.351 20.375 19.000 0.040 0.000 1.280 96 A HN 0.341 nan 8.150 nan 0.000 0.406 97 V N 2.409 122.320 119.914 -0.004 0.000 2.465 97 V HA 0.348 4.475 4.120 0.011 0.000 0.279 97 V C 1.156 177.225 176.094 -0.042 0.000 1.045 97 V CA -0.230 62.042 62.300 -0.047 0.000 0.938 97 V CB 1.139 32.947 31.823 -0.025 0.000 0.986 97 V HN 0.993 nan 8.190 nan 0.000 0.467 98 R N 3.283 123.705 120.500 -0.131 0.000 2.206 98 R HA 0.212 4.559 4.340 0.011 0.000 0.198 98 R C -0.131 176.251 176.300 0.138 0.000 0.986 98 R CA 0.592 56.684 56.100 -0.012 0.000 1.029 98 R CB 0.608 30.926 30.300 0.031 0.000 0.966 98 R HN 0.855 nan 8.270 nan 0.000 0.487 99 W N -2.067 119.268 121.300 0.058 0.000 3.319 99 W HA 0.415 5.081 4.660 0.011 0.000 0.300 99 W C -2.037 174.512 176.519 0.050 0.000 1.244 99 W CA -1.003 56.372 57.345 0.050 0.000 1.193 99 W CB 0.317 29.796 29.460 0.031 0.000 1.359 99 W HN -0.322 nan 8.180 nan 0.000 0.568 100 V N 2.643 122.832 119.914 0.457 0.000 2.769 100 V HA 0.853 4.980 4.120 0.011 0.000 0.312 100 V C -1.106 175.217 176.094 0.381 0.000 1.058 100 V CA -0.583 61.912 62.300 0.325 0.000 0.952 100 V CB 1.961 33.937 31.823 0.254 0.000 1.019 100 V HN 0.601 nan 8.190 nan 0.000 0.445 101 K N 3.089 123.624 120.400 0.224 0.000 2.610 101 K HA 0.324 4.651 4.320 0.011 0.000 0.274 101 K C -0.682 175.884 176.600 -0.057 0.000 1.049 101 K CA 0.210 56.554 56.287 0.095 0.000 0.945 101 K CB 1.000 33.552 32.500 0.087 0.000 1.313 101 K HN 0.926 nan 8.250 nan 0.000 0.463 102 T N 1.124 115.639 114.554 -0.066 0.000 2.888 102 T HA 0.475 4.832 4.350 0.011 0.000 0.301 102 T C 0.608 175.229 174.700 -0.132 0.000 1.001 102 T CA -0.143 61.894 62.100 -0.106 0.000 1.147 102 T CB 0.321 69.175 68.868 -0.024 0.000 0.931 102 T HN 0.559 nan 8.240 nan 0.000 0.541 103 V N 0.281 120.080 119.914 -0.192 0.000 3.046 103 V HA 0.781 4.908 4.120 0.011 0.000 0.316 103 V C -2.762 173.293 176.094 -0.066 0.000 1.104 103 V CA -3.082 59.096 62.300 -0.204 0.000 1.006 103 V CB 1.093 32.578 31.823 -0.563 0.000 1.058 103 V HN 0.618 nan 8.190 nan 0.000 0.440 104 P HA 0.219 nan 4.420 nan 0.000 0.275 104 P C 0.045 177.401 177.300 0.093 0.000 1.270 104 P CA 0.035 63.190 63.100 0.092 0.000 0.791 104 P CB 0.466 32.269 31.700 0.172 0.000 1.089 105 D N -0.575 119.876 120.400 0.085 0.000 2.234 105 D HA -0.133 4.513 4.640 0.011 0.000 0.205 105 D C 0.920 177.282 176.300 0.104 0.000 0.962 105 D CA 0.827 54.870 54.000 0.073 0.000 0.855 105 D CB -0.335 40.496 40.800 0.052 0.000 0.951 105 D HN 0.343 nan 8.370 nan 0.000 0.500 106 D N -0.788 119.708 120.400 0.160 0.000 2.363 106 D HA -0.116 4.531 4.640 0.011 0.000 0.226 106 D C 0.412 176.851 176.300 0.233 0.000 1.020 106 D CA -0.224 53.890 54.000 0.191 0.000 0.892 106 D CB -0.775 40.150 40.800 0.209 0.000 0.900 106 D HN 0.205 nan 8.370 nan 0.000 0.531 107 F N 1.382 121.315 119.950 -0.027 0.000 2.377 107 F HA 0.430 4.964 4.527 0.012 0.000 0.328 107 F C -0.158 175.455 175.800 -0.312 0.000 1.094 107 F CA -0.566 57.241 58.000 -0.321 0.000 1.093 107 F CB 0.963 39.633 39.000 -0.551 0.000 1.214 107 F HN -0.032 nan 8.300 nan 0.000 0.518 108 H N 4.549 122.925 119.070 -1.157 0.000 3.298 108 H HA 0.275 4.837 4.556 0.010 0.000 0.328 108 H C 0.271 175.197 175.328 -0.669 0.000 1.278 108 H CA -0.253 55.317 56.048 -0.798 0.000 1.609 108 H CB 1.123 30.713 29.762 -0.287 0.000 2.082 108 H HN 0.821 nan 8.280 nan 0.000 0.465 109 A N 4.803 127.522 122.820 -0.168 0.000 1.916 109 A HA -0.332 3.994 4.320 0.011 0.000 0.224 109 A C 2.380 180.086 177.584 0.203 0.000 1.366 109 A CA 2.611 54.747 52.037 0.165 0.000 0.692 109 A CB -0.518 18.688 19.000 0.343 0.000 0.841 109 A HN 0.744 nan 8.150 nan 0.000 0.480 110 R N -2.032 118.570 120.500 0.169 0.000 2.051 110 R HA -0.002 4.345 4.340 0.011 0.000 0.225 110 R C 1.952 178.111 176.300 -0.235 0.000 1.155 110 R CA 1.593 57.600 56.100 -0.156 0.000 0.945 110 R CB -0.425 29.589 30.300 -0.476 0.000 0.840 110 R HN 0.434 nan 8.270 nan 0.000 0.432 111 F N 0.803 120.628 119.950 -0.208 0.000 2.269 111 F HA -0.014 4.518 4.527 0.009 0.000 0.301 111 F C 2.369 178.070 175.800 -0.165 0.000 1.082 111 F CA 0.815 58.646 58.000 -0.282 0.000 1.360 111 F CB -0.393 38.292 39.000 -0.525 0.000 1.041 111 F HN 0.034 nan 8.300 nan 0.000 0.512 112 S N -0.540 115.154 115.700 -0.009 0.000 2.496 112 S HA 0.234 4.711 4.470 0.011 0.000 0.224 112 S C 1.251 175.874 174.600 0.037 0.000 0.996 112 S CA 0.236 58.435 58.200 -0.002 0.000 0.927 112 S CB -0.487 62.537 63.200 -0.293 0.000 0.774 112 S HN 0.223 nan 8.310 nan 0.000 0.524 113 A N 2.199 124.958 122.820 -0.102 0.000 2.545 113 A HA 0.265 4.591 4.320 0.011 0.000 0.253 113 A C 1.520 179.000 177.584 -0.174 0.000 1.074 113 A CA 0.466 52.273 52.037 -0.384 0.000 0.760 113 A CB -0.011 18.779 19.000 -0.349 0.000 1.005 113 A HN 0.392 nan 8.150 nan 0.000 0.506 114 T N -0.209 114.248 114.554 -0.162 0.000 3.054 114 T HA 0.483 4.840 4.350 0.011 0.000 0.259 114 T C 0.453 175.121 174.700 -0.053 0.000 1.092 114 T CA 1.002 63.068 62.100 -0.056 0.000 1.121 114 T CB -0.171 68.693 68.868 -0.007 0.000 0.912 114 T HN 2.130 nan 8.240 nan 0.000 0.489 115 A N 0.375 123.149 122.820 -0.077 0.000 2.572 115 A HA 0.668 4.994 4.320 0.011 0.000 0.303 115 A C -1.036 176.555 177.584 0.013 0.000 1.059 115 A CA -1.142 50.880 52.037 -0.025 0.000 0.788 115 A CB 0.917 19.911 19.000 -0.009 0.000 1.282 115 A HN 0.271 nan 8.150 nan 0.000 0.397 116 R N 0.409 120.988 120.500 0.131 0.000 2.553 116 R HA 0.851 5.198 4.340 0.011 0.000 0.263 116 R C 0.318 176.787 176.300 0.283 0.000 1.066 116 R CA -0.375 55.839 56.100 0.190 0.000 1.135 116 R CB 0.736 31.220 30.300 0.308 0.000 1.148 116 R HN 0.776 nan 8.270 nan 0.000 0.558 117 R N 0.619 121.200 120.500 0.136 0.000 2.604 117 R HA 0.404 4.751 4.340 0.011 0.000 0.281 117 R C -1.599 174.686 176.300 -0.026 0.000 1.020 117 R CA -0.516 55.670 56.100 0.144 0.000 0.899 117 R CB 0.966 31.325 30.300 0.098 0.000 1.205 117 R HN 0.542 nan 8.270 nan 0.000 0.450 118 Y N 1.343 121.606 120.300 -0.062 0.000 2.570 118 Y HA 0.592 5.149 4.550 0.010 0.000 0.345 118 Y C -0.144 175.765 175.900 0.016 0.000 1.014 118 Y CA -0.853 57.203 58.100 -0.073 0.000 1.063 118 Y CB 2.355 40.687 38.460 -0.213 0.000 1.272 118 Y HN 0.337 nan 8.280 nan 0.000 0.477 119 R N 1.213 121.845 120.500 0.220 0.000 2.574 119 R HA 0.339 4.686 4.340 0.011 0.000 0.288 119 R C -2.089 174.387 176.300 0.293 0.000 1.004 119 R CA -1.001 55.216 56.100 0.194 0.000 0.895 119 R CB 2.361 32.706 30.300 0.074 0.000 1.191 119 R HN 0.718 nan 8.270 nan 0.000 0.444 120 Y N 3.848 124.229 120.300 0.135 0.000 2.328 120 Y HA 0.360 4.917 4.550 0.011 0.000 0.337 120 Y C -0.446 175.548 175.900 0.158 0.000 0.966 120 Y CA -0.937 57.250 58.100 0.145 0.000 1.136 120 Y CB 1.028 39.533 38.460 0.075 0.000 1.170 120 Y HN 0.394 nan 8.280 nan 0.000 0.470 121 I N 8.148 128.642 120.570 -0.126 0.000 2.304 121 I HA 0.265 4.442 4.170 0.011 0.000 0.291 121 I C -0.388 175.768 176.117 0.065 0.000 1.018 121 I CA -0.471 60.840 61.300 0.018 0.000 1.260 121 I CB 0.672 38.690 38.000 0.031 0.000 1.390 121 I HN 0.557 nan 8.210 nan 0.000 0.475 122 I N 7.094 127.827 120.570 0.273 0.000 2.355 122 I HA 0.167 4.343 4.170 0.011 0.000 0.288 122 I C -0.673 175.725 176.117 0.468 0.000 0.999 122 I CA -0.971 60.539 61.300 0.351 0.000 1.163 122 I CB 1.346 39.544 38.000 0.330 0.000 1.316 122 I HN 0.382 nan 8.210 nan 0.000 0.454 123 Y N 6.788 127.292 120.300 0.341 0.000 2.556 123 Y HA 0.249 4.805 4.550 0.011 0.000 0.352 123 Y C 0.127 176.159 175.900 0.219 0.000 1.006 123 Y CA -0.809 57.409 58.100 0.196 0.000 1.277 123 Y CB 0.335 38.924 38.460 0.216 0.000 1.136 123 Y HN 0.530 nan 8.280 nan 0.000 0.523 124 N N 4.928 123.540 118.700 -0.147 0.000 2.602 124 N HA 0.183 4.929 4.740 0.011 0.000 0.238 124 N C -1.685 173.656 175.510 -0.282 0.000 1.084 124 N CA 0.023 53.015 53.050 -0.096 0.000 0.952 124 N CB -0.214 38.303 38.487 0.049 0.000 1.244 124 N HN 0.763 nan 8.380 nan 0.000 0.512 125 H N 0.341 119.143 119.070 -0.446 0.000 3.064 125 H HA 0.299 4.862 4.556 0.011 0.000 0.352 125 H C 0.521 175.684 175.328 -0.275 0.000 1.260 125 H CA -0.805 54.981 56.048 -0.437 0.000 1.160 125 H CB 1.099 30.413 29.762 -0.747 0.000 1.879 125 H HN 0.239 nan 8.280 nan 0.000 0.544 126 R N 2.043 121.883 120.500 -1.101 0.000 2.120 126 R HA 0.090 4.436 4.340 0.011 0.000 0.234 126 R C -0.157 175.651 176.300 -0.821 0.000 1.123 126 R CA 1.033 56.493 56.100 -1.066 0.000 0.975 126 R CB 0.011 29.833 30.300 -0.797 0.000 0.866 126 R HN 0.512 nan 8.270 nan 0.000 0.446 127 L N 2.401 123.259 121.223 -0.610 0.000 2.309 127 L HA 0.330 4.676 4.340 0.011 0.000 0.282 127 L C 0.034 176.864 176.870 -0.067 0.000 1.036 127 L CA -1.052 53.711 54.840 -0.130 0.000 0.806 127 L CB 1.628 43.725 42.059 0.064 0.000 1.220 127 L HN 0.228 nan 8.230 nan 0.000 0.429 128 R N 2.876 123.191 120.500 -0.308 0.000 2.734 128 R HA 0.289 4.636 4.340 0.011 0.000 0.266 128 R C -2.484 173.729 176.300 -0.145 0.000 1.044 128 R CA -1.075 54.674 56.100 -0.584 0.000 1.128 128 R CB -0.345 29.773 30.300 -0.305 0.000 1.010 128 R HN 0.314 nan 8.270 nan 0.000 0.461 129 P HA 0.148 nan 4.420 nan 0.000 0.278 129 P C -0.799 176.396 177.300 -0.174 0.000 1.266 129 P CA -0.372 62.529 63.100 -0.332 0.000 0.807 129 P CB 1.802 33.050 31.700 -0.752 0.000 1.094 130 A N 1.044 123.770 122.820 -0.156 0.000 1.995 130 A HA 0.217 4.544 4.320 0.011 0.000 0.200 130 A C 0.655 178.195 177.584 -0.073 0.000 1.566 130 A CA 0.351 52.338 52.037 -0.083 0.000 0.895 130 A CB -0.526 18.440 19.000 -0.057 0.000 1.046 130 A HN 0.351 nan 8.150 nan 0.000 0.523 131 V N 1.146 121.010 119.914 -0.083 0.000 2.479 131 V HA 0.278 4.404 4.120 0.011 0.000 0.281 131 V C 0.729 176.785 176.094 -0.064 0.000 1.031 131 V CA 0.577 62.843 62.300 -0.056 0.000 1.038 131 V CB 0.343 32.144 31.823 -0.036 0.000 0.981 131 V HN 0.713 nan 8.190 nan 0.000 0.478 132 L N 4.722 125.916 121.223 -0.049 0.000 3.938 132 L HA -0.226 4.121 4.340 0.011 0.000 0.405 132 L C 1.881 178.736 176.870 -0.024 0.000 1.202 132 L CA 1.221 56.033 54.840 -0.046 0.000 0.920 132 L CB -1.245 40.777 42.059 -0.061 0.000 2.054 132 L HN 1.009 nan 8.230 nan 0.000 0.815 133 S N -1.875 113.810 115.700 -0.024 0.000 2.493 133 S HA -0.104 4.372 4.470 0.011 0.000 0.243 133 S C 1.526 176.149 174.600 0.038 0.000 0.991 133 S CA 1.161 59.359 58.200 -0.003 0.000 0.957 133 S CB -0.108 63.087 63.200 -0.008 0.000 0.756 133 S HN 0.545 nan 8.310 nan 0.000 0.521 134 K N 0.280 120.703 120.400 0.037 0.000 2.374 134 K HA 0.319 4.646 4.320 0.011 0.000 0.202 134 K C 1.410 178.086 176.600 0.125 0.000 1.040 134 K CA 0.660 56.992 56.287 0.076 0.000 1.085 134 K CB 0.482 33.023 32.500 0.069 0.000 0.873 134 K HN 0.459 nan 8.250 nan 0.000 0.539 135 G N 0.930 109.776 108.800 0.076 0.000 3.192 135 G HA2 0.194 4.161 3.960 0.011 0.000 0.239 135 G HA3 0.194 4.161 3.960 0.011 0.000 0.239 135 G C 0.203 175.212 174.900 0.183 0.000 1.084 135 G CA 0.113 45.281 45.100 0.113 0.000 0.784 135 G HN 0.068 nan 8.290 nan 0.000 0.540 136 V N -2.879 117.111 119.914 0.128 0.000 3.007 136 V HA 0.767 4.893 4.120 0.011 0.000 0.311 136 V C -0.667 175.516 176.094 0.148 0.000 1.120 136 V CA -0.787 61.598 62.300 0.141 0.000 0.980 136 V CB 1.561 33.511 31.823 0.212 0.000 1.033 136 V HN -0.099 nan 8.190 nan 0.000 0.429 137 T N 3.324 117.952 114.554 0.123 0.000 2.806 137 T HA 0.362 4.719 4.350 0.011 0.000 0.290 137 T C -0.380 174.548 174.700 0.380 0.000 0.966 137 T CA 0.058 62.279 62.100 0.202 0.000 1.060 137 T CB -0.029 68.938 68.868 0.165 0.000 0.927 137 T HN 0.936 nan 8.240 nan 0.000 0.485 138 H N 3.401 122.644 119.070 0.288 0.000 2.594 138 H HA 0.366 4.928 4.556 0.011 0.000 0.304 138 H C -1.438 174.099 175.328 0.349 0.000 1.068 138 H CA -0.709 55.535 56.048 0.328 0.000 1.308 138 H CB 0.313 30.242 29.762 0.280 0.000 1.409 138 H HN 0.434 nan 8.280 nan 0.000 0.460 139 F N 6.981 126.860 119.950 -0.118 0.000 2.382 139 F HA 0.103 4.637 4.527 0.011 0.000 0.361 139 F C -0.209 175.446 175.800 -0.241 0.000 1.109 139 F CA -0.867 57.041 58.000 -0.155 0.000 1.031 139 F CB 0.366 39.388 39.000 0.036 0.000 1.234 139 F HN 0.610 nan 8.300 nan 0.000 0.445 140 Y N 3.291 123.049 120.300 -0.903 0.000 1.993 140 Y HA -0.196 4.361 4.550 0.011 0.000 0.267 140 Y C 0.961 176.528 175.900 -0.554 0.000 1.155 140 Y CA 1.948 59.663 58.100 -0.642 0.000 1.105 140 Y CB -0.412 37.745 38.460 -0.506 0.000 0.960 140 Y HN 0.498 nan 8.280 nan 0.000 0.486 141 E N 1.768 121.680 120.200 -0.480 0.000 2.452 141 E HA -0.012 4.345 4.350 0.011 0.000 0.261 141 E C -2.383 174.192 176.600 -0.043 0.000 0.987 141 E CA -1.539 54.718 56.400 -0.239 0.000 0.926 141 E CB 0.148 29.697 29.700 -0.252 0.000 0.934 141 E HN 0.167 nan 8.360 nan 0.000 0.452 142 P HA -0.048 nan 4.420 nan 0.000 0.261 142 P C -0.749 176.666 177.300 0.190 0.000 1.203 142 P CA 0.497 63.652 63.100 0.092 0.000 0.767 142 P CB 0.302 32.029 31.700 0.045 0.000 0.785 143 L N 3.295 124.654 121.223 0.227 0.000 2.375 143 L HA 0.297 4.643 4.340 0.011 0.000 0.271 143 L C 0.973 177.954 176.870 0.185 0.000 1.107 143 L CA -0.118 54.866 54.840 0.240 0.000 0.806 143 L CB 0.641 42.840 42.059 0.234 0.000 1.146 143 L HN 0.284 nan 8.230 nan 0.000 0.447 144 D N 1.587 122.105 120.400 0.197 0.000 2.479 144 D HA 0.281 4.927 4.640 0.011 0.000 0.247 144 D C 0.735 177.122 176.300 0.144 0.000 1.119 144 D CA -0.215 53.896 54.000 0.185 0.000 0.922 144 D CB 1.625 42.588 40.800 0.273 0.000 1.014 144 D HN 0.598 nan 8.370 nan 0.000 0.510 145 A N 4.149 127.045 122.820 0.127 0.000 1.884 145 A HA -0.247 4.080 4.320 0.011 0.000 0.219 145 A C 1.949 179.607 177.584 0.125 0.000 1.197 145 A CA 1.308 53.417 52.037 0.120 0.000 0.637 145 A CB -0.242 18.819 19.000 0.100 0.000 0.827 145 A HN 0.546 nan 8.150 nan 0.000 0.450 146 E N -0.635 119.632 120.200 0.111 0.000 2.026 146 E HA -0.266 4.091 4.350 0.011 0.000 0.206 146 E C 2.203 178.883 176.600 0.133 0.000 1.028 146 E CA 1.572 58.042 56.400 0.117 0.000 0.845 146 E CB -0.574 29.185 29.700 0.098 0.000 0.772 146 E HN 0.691 nan 8.360 nan 0.000 0.462 147 R N 0.439 121.004 120.500 0.110 0.000 2.103 147 R HA -0.164 4.182 4.340 0.011 0.000 0.242 147 R C 2.478 178.817 176.300 0.064 0.000 1.142 147 R CA 1.847 57.988 56.100 0.068 0.000 0.960 147 R CB -0.241 30.072 30.300 0.021 0.000 0.858 147 R HN 0.190 nan 8.270 nan 0.000 0.439 148 M N -0.909 118.744 119.600 0.090 0.000 2.067 148 M HA -0.202 4.284 4.480 0.011 0.000 0.260 148 M C 2.345 178.707 176.300 0.103 0.000 1.069 148 M CA 2.031 57.383 55.300 0.087 0.000 1.117 148 M CB -0.688 31.972 32.600 0.099 0.000 1.334 148 M HN 0.303 nan 8.290 nan 0.000 0.407 149 H N 0.708 119.805 119.070 0.045 0.000 2.319 149 H HA -0.125 4.438 4.556 0.011 0.000 0.297 149 H C 2.039 177.389 175.328 0.036 0.000 1.097 149 H CA 2.124 58.199 56.048 0.045 0.000 1.285 149 H CB 0.002 29.796 29.762 0.053 0.000 1.368 149 H HN 0.204 nan 8.280 nan 0.000 0.495 150 R N -0.246 120.249 120.500 -0.010 0.000 2.080 150 R HA -0.047 4.299 4.340 0.011 0.000 0.236 150 R C 2.312 178.566 176.300 -0.077 0.000 1.137 150 R CA 1.167 57.224 56.100 -0.072 0.000 0.943 150 R CB -0.534 29.774 30.300 0.013 0.000 0.846 150 R HN 0.382 nan 8.270 nan 0.000 0.431 151 A N 0.369 123.174 122.820 -0.025 0.000 2.263 151 A HA 0.085 4.411 4.320 0.011 0.000 0.205 151 A C 1.684 179.244 177.584 -0.039 0.000 1.226 151 A CA 1.262 53.292 52.037 -0.012 0.000 0.810 151 A CB -0.303 18.713 19.000 0.028 0.000 0.784 151 A HN 0.445 nan 8.150 nan 0.000 0.486 152 A N -1.779 120.990 122.820 -0.085 0.000 2.127 152 A HA 0.150 4.477 4.320 0.011 0.000 0.204 152 A C 1.678 179.195 177.584 -0.112 0.000 1.243 152 A CA 0.210 52.189 52.037 -0.096 0.000 0.887 152 A CB -0.054 18.900 19.000 -0.076 0.000 0.933 152 A HN 0.319 nan 8.150 nan 0.000 0.479 153 Q N 0.229 119.934 119.800 -0.158 0.000 2.515 153 Q HA -0.163 4.184 4.340 0.011 0.000 0.215 153 Q C 1.984 177.945 176.000 -0.066 0.000 0.983 153 Q CA 1.464 57.193 55.803 -0.123 0.000 0.905 153 Q CB -1.273 27.374 28.738 -0.150 0.000 0.961 153 Q HN 0.930 nan 8.270 nan 0.000 0.503 154 C N -2.579 116.683 119.300 -0.063 0.000 2.539 154 C HA 0.197 4.664 4.460 0.011 0.000 0.268 154 C C 2.135 177.092 174.990 -0.055 0.000 1.395 154 C CA -0.370 58.618 59.018 -0.050 0.000 1.757 154 C CB -1.108 26.604 27.740 -0.048 0.000 1.851 154 C HN 0.327 nan 8.230 nan 0.000 0.545 155 L N 0.249 121.446 121.223 -0.044 0.000 2.529 155 L HA 0.258 4.605 4.340 0.011 0.000 0.223 155 L C 1.373 178.289 176.870 0.076 0.000 1.113 155 L CA -0.025 54.818 54.840 0.004 0.000 0.861 155 L CB -0.339 41.734 42.059 0.023 0.000 1.012 155 L HN 0.342 nan 8.230 nan 0.000 0.461 156 L N 0.239 121.478 121.223 0.027 0.000 2.499 156 L HA 0.189 4.535 4.340 0.011 0.000 0.281 156 L C 1.163 178.065 176.870 0.053 0.000 1.234 156 L CA 0.953 55.819 54.840 0.042 0.000 0.839 156 L CB 0.270 42.344 42.059 0.025 0.000 1.104 156 L HN 0.347 nan 8.230 nan 0.000 0.500 157 G N 3.014 111.853 108.800 0.064 0.000 2.584 157 G HA2 -0.208 3.759 3.960 0.011 0.000 0.229 157 G HA3 -0.208 3.759 3.960 0.011 0.000 0.229 157 G C -0.665 174.300 174.900 0.109 0.000 1.320 157 G CA -0.406 44.735 45.100 0.068 0.000 0.891 157 G HN 0.640 nan 8.290 nan 0.000 0.573 158 E N 1.781 122.053 120.200 0.120 0.000 2.109 158 E HA 0.480 4.836 4.350 0.011 0.000 0.278 158 E C -0.108 176.611 176.600 0.198 0.000 0.954 158 E CA -0.632 55.892 56.400 0.208 0.000 0.779 158 E CB 0.931 30.768 29.700 0.228 0.000 1.093 158 E HN 0.475 nan 8.360 nan 0.000 0.401 159 N N 1.766 120.453 118.700 -0.023 0.000 2.902 159 N HA 0.167 4.914 4.740 0.011 0.000 0.268 159 N C -1.265 173.529 175.510 -1.194 0.000 1.450 159 N CA -0.708 52.005 53.050 -0.561 0.000 0.819 159 N CB 1.231 39.250 38.487 -0.780 0.000 1.540 159 N HN 0.350 nan 8.380 nan 0.000 0.545 160 D N 0.750 120.212 120.400 -1.563 0.000 2.485 160 D HA 0.235 4.882 4.640 0.011 0.000 0.221 160 D C -0.360 175.450 176.300 -0.816 0.000 1.112 160 D CA -0.451 52.646 54.000 -1.505 0.000 0.911 160 D CB -0.392 39.569 40.800 -1.398 0.000 1.019 160 D HN 0.296 nan 8.370 nan 0.000 0.516 161 F N 1.859 121.606 119.950 -0.339 0.000 2.707 161 F HA 0.013 4.546 4.527 0.010 0.000 0.299 161 F C 2.239 178.006 175.800 -0.055 0.000 1.259 161 F CA 0.099 58.053 58.000 -0.078 0.000 1.437 161 F CB -0.386 38.597 39.000 -0.027 0.000 1.071 161 F HN 0.236 nan 8.300 nan 0.000 0.518 162 T N -1.115 113.388 114.554 -0.085 0.000 2.699 162 T HA -0.222 4.135 4.350 0.011 0.000 0.268 162 T C 2.200 176.837 174.700 -0.105 0.000 1.036 162 T CA 1.974 64.026 62.100 -0.079 0.000 1.147 162 T CB -0.207 68.584 68.868 -0.129 0.000 0.862 162 T HN 0.334 nan 8.240 nan 0.000 0.446 163 S N 0.799 116.365 115.700 -0.223 0.000 2.447 163 S HA 0.016 4.493 4.470 0.011 0.000 0.233 163 S C 0.929 175.178 174.600 -0.585 0.000 1.006 163 S CA 0.746 58.664 58.200 -0.471 0.000 0.957 163 S CB -0.298 62.448 63.200 -0.756 0.000 0.773 163 S HN 0.508 nan 8.310 nan 0.000 0.507 164 F N 1.124 121.068 119.950 -0.009 0.000 2.772 164 F HA 0.438 4.971 4.527 0.010 0.000 0.302 164 F C 0.590 176.414 175.800 0.040 0.000 1.136 164 F CA -0.713 57.297 58.000 0.015 0.000 1.322 164 F CB 0.136 39.172 39.000 0.060 0.000 0.967 164 F HN -0.123 nan 8.300 nan 0.000 0.513 165 R N 1.021 121.596 120.500 0.124 0.000 2.460 165 R HA 0.771 5.118 4.340 0.011 0.000 0.303 165 R C -0.037 176.297 176.300 0.058 0.000 0.968 165 R CA -0.501 55.662 56.100 0.105 0.000 0.889 165 R CB 1.020 31.361 30.300 0.069 0.000 1.123 165 R HN 0.175 nan 8.270 nan 0.000 0.455 166 A N 2.652 125.505 122.820 0.056 0.000 2.313 166 A HA 0.213 4.539 4.320 0.011 0.000 0.261 166 A C 1.078 178.592 177.584 -0.116 0.000 1.090 166 A CA -0.463 51.540 52.037 -0.057 0.000 0.807 166 A CB 0.496 19.338 19.000 -0.264 0.000 1.055 166 A HN 0.690 nan 8.150 nan 0.000 0.492 167 V N -0.467 119.363 119.914 -0.140 0.000 2.548 167 V HA -0.197 3.930 4.120 0.011 0.000 0.249 167 V C 1.809 177.807 176.094 -0.159 0.000 1.055 167 V CA 1.988 64.220 62.300 -0.114 0.000 1.065 167 V CB -1.539 30.232 31.823 -0.086 0.000 0.681 167 V HN 0.871 nan 8.190 nan 0.000 0.462 168 Q N -0.176 119.448 119.800 -0.293 0.000 2.515 168 Q HA 0.104 4.451 4.340 0.011 0.000 0.212 168 Q C 1.170 176.983 176.000 -0.311 0.000 0.970 168 Q CA 0.378 55.978 55.803 -0.339 0.000 0.941 168 Q CB -0.612 27.820 28.738 -0.509 0.000 0.998 168 Q HN 0.626 nan 8.270 nan 0.000 0.518 169 C N 1.850 121.017 119.300 -0.222 0.000 2.634 169 C HA -0.051 4.416 4.460 0.011 0.000 0.417 169 C C 1.114 176.118 174.990 0.022 0.000 1.334 169 C CA 0.165 59.174 59.018 -0.015 0.000 1.829 169 C CB 0.106 27.873 27.740 0.047 0.000 2.665 169 C HN 0.525 nan 8.230 nan 0.000 0.614 170 Q N 3.176 123.021 119.800 0.076 0.000 2.159 170 Q HA 0.141 4.487 4.340 0.011 0.000 0.217 170 Q C 0.504 176.544 176.000 0.067 0.000 0.818 170 Q CA -0.024 55.816 55.803 0.062 0.000 1.008 170 Q CB 0.509 29.289 28.738 0.070 0.000 1.148 170 Q HN 0.719 nan 8.270 nan 0.000 0.491 171 S N 0.923 116.668 115.700 0.075 0.000 2.592 171 S HA 0.146 4.622 4.470 0.011 0.000 0.271 171 S C 1.285 175.928 174.600 0.071 0.000 1.326 171 S CA -0.397 57.850 58.200 0.077 0.000 1.024 171 S CB 0.773 64.026 63.200 0.088 0.000 0.921 171 S HN 0.331 nan 8.310 nan 0.000 0.527 172 R N 1.380 121.922 120.500 0.070 0.000 2.236 172 R HA 0.094 4.440 4.340 0.011 0.000 0.208 172 R C 0.554 176.907 176.300 0.088 0.000 1.036 172 R CA 0.435 56.574 56.100 0.065 0.000 1.001 172 R CB -0.307 30.023 30.300 0.049 0.000 0.896 172 R HN 0.471 nan 8.270 nan 0.000 0.464 173 T N 0.988 115.613 114.554 0.117 0.000 2.956 173 T HA 0.250 4.606 4.350 0.011 0.000 0.312 173 T C -2.603 172.217 174.700 0.200 0.000 1.151 173 T CA -1.918 60.293 62.100 0.185 0.000 1.024 173 T CB 2.211 71.213 68.868 0.222 0.000 1.140 173 T HN -0.118 nan 8.240 nan 0.000 0.473 174 P HA 0.230 nan 4.420 nan 0.000 0.255 174 P C -0.810 176.498 177.300 0.013 0.000 1.427 174 P CA -0.246 62.899 63.100 0.075 0.000 0.863 174 P CB -0.311 31.377 31.700 -0.020 0.000 1.444 175 W N 1.175 122.534 121.300 0.099 0.000 2.433 175 W HA 0.477 5.142 4.660 0.009 0.000 0.315 175 W C 0.744 177.335 176.519 0.120 0.000 1.087 175 W CA -0.258 57.151 57.345 0.106 0.000 1.205 175 W CB 1.270 30.752 29.460 0.036 0.000 1.288 175 W HN -0.220 nan 8.180 nan 0.000 0.504 176 R N 1.696 122.432 120.500 0.392 0.000 2.764 176 R HA 0.295 4.641 4.340 0.011 0.000 0.270 176 R C -1.449 174.993 176.300 0.237 0.000 1.014 176 R CA -1.437 54.779 56.100 0.193 0.000 0.904 176 R CB 1.786 32.051 30.300 -0.058 0.000 1.236 176 R HN 0.446 nan 8.270 nan 0.000 0.466 177 N N 0.235 118.964 118.700 0.048 0.000 2.483 177 N HA 0.223 4.969 4.740 0.011 0.000 0.267 177 N C -1.332 174.142 175.510 -0.060 0.000 0.998 177 N CA -0.354 52.727 53.050 0.052 0.000 0.918 177 N CB 1.310 39.816 38.487 0.033 0.000 1.215 177 N HN 0.251 nan 8.380 nan 0.000 0.500 178 V N 5.301 125.210 119.914 -0.009 0.000 2.427 178 V HA 0.094 4.220 4.120 0.011 0.000 0.268 178 V C 1.461 177.535 176.094 -0.033 0.000 1.046 178 V CA -0.143 62.103 62.300 -0.090 0.000 0.970 178 V CB 0.766 32.575 31.823 -0.024 0.000 1.001 178 V HN 0.796 nan 8.190 nan 0.000 0.476 179 M N 4.143 123.711 119.600 -0.053 0.000 2.123 179 M HA 0.047 4.533 4.480 0.011 0.000 0.263 179 M C 0.720 177.092 176.300 0.121 0.000 1.069 179 M CA 1.500 56.825 55.300 0.041 0.000 1.133 179 M CB -0.027 32.623 32.600 0.083 0.000 1.356 179 M HN 0.903 nan 8.290 nan 0.000 0.415 180 H N -2.443 116.654 119.070 0.045 0.000 3.123 180 H HA 0.454 5.016 4.556 0.011 0.000 0.346 180 H C -1.833 173.543 175.328 0.080 0.000 1.138 180 H CA -1.056 55.030 56.048 0.064 0.000 1.273 180 H CB 0.630 30.437 29.762 0.074 0.000 1.926 180 H HN 0.198 nan 8.280 nan 0.000 0.524 181 I N 3.573 124.225 120.570 0.137 0.000 2.468 181 I HA 0.357 4.534 4.170 0.011 0.000 0.284 181 I C -1.577 174.696 176.117 0.261 0.000 1.038 181 I CA -0.405 60.961 61.300 0.110 0.000 1.083 181 I CB 1.060 39.068 38.000 0.013 0.000 1.223 181 I HN 0.666 nan 8.210 nan 0.000 0.443 182 N N 5.855 124.751 118.700 0.326 0.000 2.238 182 N HA 0.640 5.387 4.740 0.011 0.000 0.302 182 N C -1.588 174.072 175.510 0.249 0.000 1.072 182 N CA -0.841 52.433 53.050 0.372 0.000 0.792 182 N CB 2.872 41.502 38.487 0.238 0.000 1.425 182 N HN 0.132 nan 8.380 nan 0.000 0.478 183 V N 1.167 121.225 119.914 0.240 0.000 2.487 183 V HA 0.602 4.728 4.120 0.011 0.000 0.298 183 V C 0.057 176.194 176.094 0.073 0.000 1.028 183 V CA -0.470 61.928 62.300 0.164 0.000 0.860 183 V CB 1.300 33.236 31.823 0.189 0.000 0.991 183 V HN 0.919 nan 8.190 nan 0.000 0.427 184 T N 2.015 116.637 114.554 0.114 0.000 2.864 184 T HA 0.741 5.098 4.350 0.011 0.000 0.289 184 T C -0.703 174.090 174.700 0.156 0.000 1.082 184 T CA -0.972 61.177 62.100 0.081 0.000 1.009 184 T CB 2.410 71.314 68.868 0.060 0.000 1.234 184 T HN 0.641 nan 8.240 nan 0.000 0.526 185 R N 0.358 120.898 120.500 0.068 0.000 2.494 185 R HA 0.516 4.863 4.340 0.011 0.000 0.305 185 R C -1.503 174.798 176.300 0.002 0.000 0.959 185 R CA -0.630 55.544 56.100 0.123 0.000 0.864 185 R CB 0.835 31.186 30.300 0.084 0.000 1.159 185 R HN 0.852 nan 8.270 nan 0.000 0.446 186 H N 2.952 122.122 119.070 0.168 0.000 2.718 186 H HA 0.308 4.870 4.556 0.011 0.000 0.295 186 H C 0.935 176.400 175.328 0.229 0.000 1.051 186 H CA 0.666 56.825 56.048 0.185 0.000 1.260 186 H CB 1.754 31.637 29.762 0.201 0.000 1.403 186 H HN 1.045 nan 8.280 nan 0.000 0.488 187 G N 4.347 113.261 108.800 0.191 0.000 2.665 187 G HA2 -0.345 3.622 3.960 0.011 0.000 0.326 187 G HA3 -0.345 3.622 3.960 0.011 0.000 0.326 187 G C -0.894 174.055 174.900 0.081 0.000 1.231 187 G CA 0.388 45.569 45.100 0.135 0.000 0.992 187 G HN 0.618 nan 8.290 nan 0.000 0.549 188 P HA 0.161 nan 4.420 nan 0.000 0.240 188 P C 0.149 177.321 177.300 -0.213 0.000 1.190 188 P CA 0.704 63.689 63.100 -0.191 0.000 0.781 188 P CB 0.094 31.589 31.700 -0.341 0.000 0.931 189 Y N -0.381 120.042 120.300 0.205 0.000 2.316 189 Y HA 0.357 4.913 4.550 0.011 0.000 0.324 189 Y C 0.827 176.855 175.900 0.214 0.000 1.267 189 Y CA -0.692 57.546 58.100 0.230 0.000 1.311 189 Y CB 1.053 39.649 38.460 0.226 0.000 1.267 189 Y HN -0.390 nan 8.280 nan 0.000 0.516 190 V N 2.926 123.070 119.914 0.384 0.000 2.524 190 V HA 0.361 4.488 4.120 0.011 0.000 0.297 190 V C -0.950 175.316 176.094 0.288 0.000 1.035 190 V CA -0.834 61.642 62.300 0.294 0.000 0.867 190 V CB 1.533 33.493 31.823 0.229 0.000 1.004 190 V HN 0.510 nan 8.190 nan 0.000 0.426 191 V N 5.379 125.453 119.914 0.268 0.000 2.513 191 V HA 0.579 4.705 4.120 0.011 0.000 0.299 191 V C -0.290 175.926 176.094 0.203 0.000 1.035 191 V CA -0.701 61.725 62.300 0.209 0.000 0.889 191 V CB 2.126 34.025 31.823 0.127 0.000 0.988 191 V HN 0.564 nan 8.190 nan 0.000 0.440 192 V N 3.452 123.495 119.914 0.214 0.000 2.349 192 V HA 0.371 4.498 4.120 0.011 0.000 0.284 192 V C -0.447 175.751 176.094 0.174 0.000 1.014 192 V CA -0.466 61.944 62.300 0.183 0.000 0.826 192 V CB 1.504 33.417 31.823 0.150 0.000 1.009 192 V HN 0.911 nan 8.190 nan 0.000 0.431 193 D N 5.155 125.658 120.400 0.172 0.000 2.274 193 D HA 0.461 5.107 4.640 0.011 0.000 0.239 193 D C -0.892 175.482 176.300 0.124 0.000 1.104 193 D CA -0.131 53.979 54.000 0.183 0.000 0.840 193 D CB 1.791 42.739 40.800 0.247 0.000 1.100 193 D HN 0.553 nan 8.370 nan 0.000 0.477 194 I N 2.875 123.478 120.570 0.054 0.000 2.533 194 I HA 0.366 4.543 4.170 0.011 0.000 0.290 194 I C -1.498 174.599 176.117 -0.034 0.000 1.056 194 I CA -0.808 60.456 61.300 -0.059 0.000 1.057 194 I CB 1.707 39.725 38.000 0.031 0.000 1.240 194 I HN 0.182 nan 8.210 nan 0.000 0.423 195 K N 6.730 126.945 120.400 -0.309 0.000 2.426 195 K HA 0.870 5.197 4.320 0.011 0.000 0.254 195 K C -1.682 174.852 176.600 -0.111 0.000 0.936 195 K CA -0.397 55.830 56.287 -0.100 0.000 0.801 195 K CB 1.947 34.320 32.500 -0.212 0.000 1.139 195 K HN 0.743 nan 8.250 nan 0.000 0.424 196 A N 2.199 124.938 122.820 -0.135 0.000 2.583 196 A HA 0.289 4.616 4.320 0.011 0.000 0.289 196 A C 0.170 177.572 177.584 -0.304 0.000 1.151 196 A CA -0.782 50.994 52.037 -0.436 0.000 0.695 196 A CB 0.984 19.332 19.000 -1.087 0.000 1.290 196 A HN 0.907 nan 8.150 nan 0.000 0.419 197 N N 0.334 118.878 118.700 -0.261 0.000 2.244 197 N HA 0.218 4.965 4.740 0.011 0.000 0.183 197 N C 0.468 175.892 175.510 -0.143 0.000 1.016 197 N CA 1.605 54.573 53.050 -0.138 0.000 0.866 197 N CB -0.108 38.327 38.487 -0.087 0.000 0.980 197 N HN 1.494 nan 8.380 nan 0.000 0.430 198 A N -1.157 121.470 122.820 -0.322 0.000 2.483 198 A HA 0.658 4.985 4.320 0.011 0.000 0.294 198 A C -1.968 175.325 177.584 -0.485 0.000 1.077 198 A CA -0.863 51.075 52.037 -0.164 0.000 0.633 198 A CB 0.284 19.265 19.000 -0.032 0.000 1.318 198 A HN 0.049 nan 8.150 nan 0.000 0.455 199 F N -0.713 119.176 119.950 -0.103 0.000 2.599 199 F HA 0.611 5.144 4.527 0.010 0.000 0.311 199 F C 0.374 176.105 175.800 -0.114 0.000 1.076 199 F CA -0.621 57.269 58.000 -0.184 0.000 0.937 199 F CB 2.018 40.856 39.000 -0.269 0.000 1.282 199 F HN 0.653 nan 8.300 nan 0.000 0.460 200 V N -1.240 118.714 119.914 0.068 0.000 2.904 200 V HA 0.408 4.534 4.120 0.011 0.000 0.305 200 V C 0.452 176.604 176.094 0.096 0.000 1.067 200 V CA -0.764 61.588 62.300 0.087 0.000 1.044 200 V CB 0.935 32.818 31.823 0.099 0.000 1.050 200 V HN 0.811 nan 8.190 nan 0.000 0.475 201 H N 2.770 121.848 119.070 0.013 0.000 3.214 201 H HA -0.056 4.506 4.556 0.010 0.000 0.291 201 H C 1.011 176.354 175.328 0.024 0.000 0.926 201 H CA 2.303 58.331 56.048 -0.033 0.000 1.409 201 H CB -0.579 29.109 29.762 -0.124 0.000 1.406 201 H HN 1.058 nan 8.280 nan 0.000 0.561 202 H N 1.805 120.886 119.070 0.018 0.000 2.861 202 H HA -0.259 4.304 4.556 0.012 0.000 0.289 202 H C 1.863 177.177 175.328 -0.025 0.000 1.176 202 H CA 0.538 56.600 56.048 0.023 0.000 1.146 202 H CB -0.676 29.182 29.762 0.160 0.000 1.330 202 H HN 0.636 nan 8.280 nan 0.000 0.379 203 M N 0.017 119.644 119.600 0.046 0.000 2.067 203 M HA -0.154 4.333 4.480 0.011 0.000 0.260 203 M C 2.064 178.287 176.300 -0.128 0.000 1.069 203 M CA 2.193 57.487 55.300 -0.009 0.000 1.117 203 M CB 0.037 32.616 32.600 -0.034 0.000 1.334 203 M HN 0.207 nan 8.290 nan 0.000 0.407 204 V N 0.464 120.215 119.914 -0.272 0.000 2.237 204 V HA -0.276 3.851 4.120 0.011 0.000 0.245 204 V C 2.249 178.151 176.094 -0.321 0.000 1.046 204 V CA 2.101 64.188 62.300 -0.354 0.000 1.007 204 V CB -0.884 30.598 31.823 -0.569 0.000 0.638 204 V HN 0.490 nan 8.190 nan 0.000 0.445 205 R N 0.306 120.627 120.500 -0.299 0.000 2.200 205 R HA -0.151 4.196 4.340 0.011 0.000 0.234 205 R C 2.083 178.253 176.300 -0.216 0.000 1.127 205 R CA 1.478 57.388 56.100 -0.315 0.000 0.989 205 R CB -0.316 29.822 30.300 -0.270 0.000 0.869 205 R HN 0.551 nan 8.270 nan 0.000 0.459 206 N N 0.254 118.899 118.700 -0.092 0.000 2.251 206 N HA -0.004 4.743 4.740 0.011 0.000 0.181 206 N C 1.729 177.287 175.510 0.080 0.000 1.019 206 N CA 0.889 53.971 53.050 0.054 0.000 0.862 206 N CB 0.018 38.628 38.487 0.206 0.000 0.992 206 N HN 0.153 nan 8.380 nan 0.000 0.429 207 I N 0.539 121.048 120.570 -0.101 0.000 2.226 207 I HA -0.216 3.961 4.170 0.011 0.000 0.245 207 I C 1.939 177.938 176.117 -0.197 0.000 1.100 207 I CA 0.809 61.924 61.300 -0.308 0.000 1.374 207 I CB -0.161 37.571 38.000 -0.447 0.000 1.057 207 I HN -0.094 nan 8.210 nan 0.000 0.413 208 V N 0.981 120.738 119.914 -0.262 0.000 2.343 208 V HA -0.228 3.899 4.120 0.011 0.000 0.247 208 V C 2.573 178.532 176.094 -0.225 0.000 1.051 208 V CA 2.129 64.240 62.300 -0.315 0.000 1.036 208 V CB -1.476 29.944 31.823 -0.672 0.000 0.654 208 V HN 0.584 nan 8.190 nan 0.000 0.451 209 G N -0.279 108.422 108.800 -0.164 0.000 2.480 209 G HA2 -0.264 3.703 3.960 0.011 0.000 0.216 209 G HA3 -0.264 3.703 3.960 0.011 0.000 0.216 209 G C 1.835 176.752 174.900 0.029 0.000 1.200 209 G CA 1.266 46.324 45.100 -0.070 0.000 0.782 209 G HN 0.524 nan 8.290 nan 0.000 0.554 210 S N 0.348 116.110 115.700 0.104 0.000 2.402 210 S HA 0.056 4.532 4.470 0.011 0.000 0.229 210 S C 2.253 176.982 174.600 0.216 0.000 1.021 210 S CA 0.502 58.840 58.200 0.229 0.000 0.974 210 S CB -0.178 63.037 63.200 0.025 0.000 0.800 210 S HN 0.277 nan 8.310 nan 0.000 0.484 211 L N 0.778 122.034 121.223 0.054 0.000 2.141 211 L HA -0.071 4.276 4.340 0.011 0.000 0.209 211 L C 2.425 179.306 176.870 0.018 0.000 1.094 211 L CA 1.016 55.875 54.840 0.031 0.000 0.763 211 L CB -0.376 41.660 42.059 -0.038 0.000 0.908 211 L HN 0.389 nan 8.230 nan 0.000 0.437 212 M N -1.135 118.421 119.600 -0.074 0.000 2.132 212 M HA -0.164 4.323 4.480 0.011 0.000 0.263 212 M C 2.135 178.411 176.300 -0.041 0.000 1.065 212 M CA 1.362 56.529 55.300 -0.222 0.000 1.122 212 M CB -0.385 31.823 32.600 -0.653 0.000 1.365 212 M HN 0.144 nan 8.290 nan 0.000 0.411 213 E N 0.243 120.492 120.200 0.081 0.000 2.118 213 E HA -0.149 4.208 4.350 0.011 0.000 0.195 213 E C 2.179 178.843 176.600 0.107 0.000 0.992 213 E CA 1.261 57.742 56.400 0.135 0.000 0.804 213 E CB -0.590 29.193 29.700 0.139 0.000 0.741 213 E HN 0.349 nan 8.360 nan 0.000 0.458 214 V N 0.961 120.969 119.914 0.156 0.000 2.270 214 V HA -0.187 3.939 4.120 0.011 0.000 0.245 214 V C 2.478 178.583 176.094 0.019 0.000 1.043 214 V CA 2.023 64.380 62.300 0.095 0.000 1.014 214 V CB -1.211 30.697 31.823 0.142 0.000 0.645 214 V HN 0.343 nan 8.190 nan 0.000 0.447 215 G N -0.214 108.626 108.800 0.067 0.000 2.469 215 G HA2 -0.251 3.715 3.960 0.011 0.000 0.220 215 G HA3 -0.251 3.715 3.960 0.011 0.000 0.220 215 G C 1.472 176.507 174.900 0.226 0.000 1.136 215 G CA 1.032 46.198 45.100 0.109 0.000 0.759 215 G HN 0.670 nan 8.290 nan 0.000 0.562 216 A N -0.774 122.195 122.820 0.248 0.000 2.259 216 A HA 0.350 4.677 4.320 0.011 0.000 0.208 216 A C 0.959 178.730 177.584 0.312 0.000 1.201 216 A CA 0.764 52.986 52.037 0.308 0.000 0.824 216 A CB -0.390 18.816 19.000 0.344 0.000 0.838 216 A HN 0.541 nan 8.150 nan 0.000 0.485 217 H N -1.463 117.650 119.070 0.072 0.000 2.839 217 H HA -0.156 4.406 4.556 0.011 0.000 0.298 217 H C 0.803 176.130 175.328 -0.001 0.000 1.224 217 H CA 1.103 57.172 56.048 0.035 0.000 1.144 217 H CB -2.240 27.541 29.762 0.031 0.000 1.372 217 H HN 0.784 nan 8.280 nan 0.000 0.408 218 N N -0.389 118.332 118.700 0.035 0.000 2.325 218 N HA 0.028 4.774 4.740 0.011 0.000 0.182 218 N C 0.047 175.452 175.510 -0.175 0.000 1.088 218 N CA 0.149 53.170 53.050 -0.048 0.000 0.879 218 N CB 0.489 38.949 38.487 -0.044 0.000 0.983 218 N HN 0.263 nan 8.380 nan 0.000 0.471 219 Q N 0.114 119.807 119.800 -0.178 0.000 2.511 219 Q HA 0.393 4.740 4.340 0.011 0.000 0.289 219 Q C -2.785 173.161 176.000 -0.090 0.000 1.021 219 Q CA -1.613 54.028 55.803 -0.270 0.000 0.785 219 Q CB 2.341 30.733 28.738 -0.576 0.000 1.472 219 Q HN -0.037 nan 8.270 nan 0.000 0.411 220 P HA 0.196 nan 4.420 nan 0.000 0.278 220 P C -0.089 177.265 177.300 0.089 0.000 1.258 220 P CA -0.126 62.986 63.100 0.021 0.000 0.811 220 P CB 1.231 32.954 31.700 0.038 0.000 1.063 221 E N 0.338 120.564 120.200 0.043 0.000 2.160 221 E HA -0.147 4.209 4.350 0.011 0.000 0.195 221 E C 1.839 178.494 176.600 0.091 0.000 0.991 221 E CA 1.777 58.211 56.400 0.056 0.000 0.810 221 E CB -0.315 29.398 29.700 0.021 0.000 0.742 221 E HN 0.529 nan 8.360 nan 0.000 0.466 222 S N 0.168 115.924 115.700 0.093 0.000 2.507 222 S HA -0.166 4.311 4.470 0.011 0.000 0.235 222 S C 1.511 176.203 174.600 0.153 0.000 0.988 222 S CA 0.326 58.581 58.200 0.093 0.000 0.944 222 S CB -0.390 62.855 63.200 0.075 0.000 0.762 222 S HN 0.442 nan 8.310 nan 0.000 0.526 223 W N 2.508 123.807 121.300 -0.002 0.000 2.355 223 W HA 0.048 4.715 4.660 0.011 0.000 0.309 223 W C 1.768 178.306 176.519 0.032 0.000 1.206 223 W CA 0.618 57.967 57.345 0.006 0.000 1.284 223 W CB -0.464 28.998 29.460 0.004 0.000 1.145 223 W HN 0.162 nan 8.180 nan 0.000 0.502 224 I N 0.992 121.557 120.570 -0.007 0.000 2.248 224 I HA -0.315 3.861 4.170 0.011 0.000 0.248 224 I C 2.376 178.443 176.117 -0.084 0.000 1.107 224 I CA 1.885 63.111 61.300 -0.124 0.000 1.373 224 I CB -1.933 36.053 38.000 -0.023 0.000 1.055 224 I HN 0.123 nan 8.210 nan 0.000 0.418 225 A N 0.391 123.185 122.820 -0.044 0.000 1.897 225 A HA -0.162 4.164 4.320 0.011 0.000 0.215 225 A C 2.201 179.744 177.584 -0.068 0.000 1.181 225 A CA 1.103 53.114 52.037 -0.044 0.000 0.620 225 A CB -0.479 18.509 19.000 -0.021 0.000 0.821 225 A HN 0.464 nan 8.150 nan 0.000 0.443 226 E N 0.096 120.260 120.200 -0.060 0.000 2.110 226 E HA -0.157 4.199 4.350 0.011 0.000 0.193 226 E C 1.927 178.438 176.600 -0.149 0.000 0.988 226 E CA 1.102 57.468 56.400 -0.057 0.000 0.804 226 E CB -0.326 29.399 29.700 0.042 0.000 0.745 226 E HN 0.606 nan 8.360 nan 0.000 0.458 227 L N 0.485 121.526 121.223 -0.304 0.000 1.994 227 L HA -0.206 4.141 4.340 0.011 0.000 0.208 227 L C 2.606 179.285 176.870 -0.318 0.000 1.071 227 L CA 0.617 55.203 54.840 -0.422 0.000 0.745 227 L CB -0.486 41.140 42.059 -0.722 0.000 0.892 227 L HN 0.199 nan 8.230 nan 0.000 0.431 228 L N 0.570 121.698 121.223 -0.158 0.000 1.997 228 L HA -0.259 4.088 4.340 0.011 0.000 0.216 228 L C 2.510 179.269 176.870 -0.185 0.000 1.074 228 L CA 2.346 57.136 54.840 -0.083 0.000 0.763 228 L CB -0.745 41.291 42.059 -0.038 0.000 0.890 228 L HN 0.200 nan 8.230 nan 0.000 0.434 229 A N -1.190 121.539 122.820 -0.152 0.000 2.119 229 A HA 0.158 4.484 4.320 0.011 0.000 0.217 229 A C 2.320 179.828 177.584 -0.127 0.000 1.153 229 A CA 1.101 53.058 52.037 -0.133 0.000 0.692 229 A CB -0.912 18.034 19.000 -0.089 0.000 0.799 229 A HN 0.579 nan 8.150 nan 0.000 0.458 230 A N -0.196 122.537 122.820 -0.145 0.000 2.121 230 A HA 0.008 4.334 4.320 0.011 0.000 0.218 230 A C 1.291 178.792 177.584 -0.138 0.000 1.154 230 A CA 1.148 53.108 52.037 -0.128 0.000 0.679 230 A CB -0.404 18.510 19.000 -0.143 0.000 0.795 230 A HN 0.462 nan 8.150 nan 0.000 0.458 231 K N -0.340 119.955 120.400 -0.175 0.000 2.960 231 K HA -0.211 4.116 4.320 0.011 0.000 0.259 231 K C -0.505 176.007 176.600 -0.147 0.000 1.025 231 K CA 1.272 57.459 56.287 -0.168 0.000 0.756 231 K CB -1.407 31.017 32.500 -0.126 0.000 1.221 231 K HN 0.694 nan 8.250 nan 0.000 0.483 232 D N -0.068 120.230 120.400 -0.171 0.000 2.498 232 D HA 0.214 4.861 4.640 0.011 0.000 0.247 232 D C 0.682 176.869 176.300 -0.189 0.000 1.070 232 D CA -0.566 53.349 54.000 -0.141 0.000 0.842 232 D CB 1.526 42.266 40.800 -0.101 0.000 1.361 232 D HN -0.156 nan 8.370 nan 0.000 0.484 233 R N 1.387 121.799 120.500 -0.147 0.000 2.112 233 R HA -0.034 4.312 4.340 0.011 0.000 0.216 233 R C 1.470 177.704 176.300 -0.111 0.000 1.080 233 R CA 1.236 57.243 56.100 -0.156 0.000 0.996 233 R CB -0.728 29.514 30.300 -0.097 0.000 0.902 233 R HN 0.607 nan 8.270 nan 0.000 0.449 234 T N -1.021 113.493 114.554 -0.068 0.000 3.427 234 T HA 0.048 4.405 4.350 0.011 0.000 0.256 234 T C 1.651 176.343 174.700 -0.014 0.000 1.172 234 T CA 0.450 62.531 62.100 -0.031 0.000 1.018 234 T CB -0.274 68.582 68.868 -0.019 0.000 0.981 234 T HN 0.152 nan 8.240 nan 0.000 0.555 235 L N -0.700 120.496 121.223 -0.045 0.000 2.547 235 L HA 0.505 4.852 4.340 0.011 0.000 0.218 235 L C 1.836 178.747 176.870 0.069 0.000 1.048 235 L CA -0.058 54.788 54.840 0.010 0.000 0.859 235 L CB -0.377 41.656 42.059 -0.043 0.000 1.128 235 L HN 0.336 nan 8.230 nan 0.000 0.483 236 A N 0.714 123.467 122.820 -0.111 0.000 2.280 236 A HA 0.629 4.956 4.320 0.011 0.000 0.268 236 A C 0.459 178.108 177.584 0.108 0.000 1.111 236 A CA 0.128 52.076 52.037 -0.148 0.000 0.814 236 A CB 0.213 18.948 19.000 -0.442 0.000 1.093 236 A HN 0.193 nan 8.150 nan 0.000 0.498 237 A N -0.363 122.592 122.820 0.226 0.000 2.386 237 A HA 0.539 4.866 4.320 0.011 0.000 0.246 237 A C 0.851 178.504 177.584 0.115 0.000 1.089 237 A CA 0.233 52.413 52.037 0.239 0.000 0.790 237 A CB -0.478 18.696 19.000 0.289 0.000 1.042 237 A HN 2.181 nan 8.150 nan 0.000 0.497 238 A N 0.577 123.457 122.820 0.100 0.000 2.407 238 A HA 0.498 4.825 4.320 0.011 0.000 0.248 238 A C 0.790 178.404 177.584 0.050 0.000 1.082 238 A CA 0.108 52.187 52.037 0.069 0.000 0.785 238 A CB -0.547 18.493 19.000 0.067 0.000 1.020 238 A HN 0.947 nan 8.150 nan 0.000 0.489 239 T N 2.140 116.717 114.554 0.038 0.000 2.891 239 T HA 0.315 4.671 4.350 0.011 0.000 0.296 239 T C 0.854 175.535 174.700 -0.032 0.000 1.025 239 T CA 0.853 62.947 62.100 -0.011 0.000 1.149 239 T CB 0.016 68.861 68.868 -0.038 0.000 1.007 239 T HN 1.080 nan 8.240 nan 0.000 0.528 240 A N 4.550 127.321 122.820 -0.081 0.000 2.366 240 A HA 0.362 4.689 4.320 0.011 0.000 0.249 240 A C 0.786 178.385 177.584 0.026 0.000 1.084 240 A CA -0.576 51.433 52.037 -0.048 0.000 0.794 240 A CB 0.281 19.151 19.000 -0.217 0.000 1.034 240 A HN 0.702 nan 8.150 nan 0.000 0.491 241 K N -0.164 120.323 120.400 0.144 0.000 2.402 241 K HA 0.139 4.466 4.320 0.011 0.000 0.265 241 K C 1.305 177.994 176.600 0.147 0.000 0.978 241 K CA 0.693 57.063 56.287 0.139 0.000 0.913 241 K CB 0.270 32.873 32.500 0.171 0.000 0.954 241 K HN 0.731 nan 8.250 nan 0.000 0.511 242 A N 1.619 124.462 122.820 0.039 0.000 1.871 242 A HA -0.068 4.259 4.320 0.011 0.000 0.211 242 A C 0.348 177.855 177.584 -0.129 0.000 1.207 242 A CA 0.398 52.414 52.037 -0.034 0.000 0.620 242 A CB -0.365 18.588 19.000 -0.079 0.000 0.860 242 A HN 0.744 nan 8.150 nan 0.000 0.450 243 E N 0.778 120.911 120.200 -0.113 0.000 2.070 243 E HA 0.215 4.572 4.350 0.011 0.000 0.249 243 E C 0.584 177.104 176.600 -0.134 0.000 1.247 243 E CA 0.802 57.131 56.400 -0.118 0.000 1.009 243 E CB -0.933 28.784 29.700 0.028 0.000 1.093 243 E HN 0.683 nan 8.360 nan 0.000 0.443 244 G N 2.160 110.770 108.800 -0.317 0.000 4.080 244 G HA2 -0.090 3.877 3.960 0.011 0.000 0.219 244 G HA3 -0.090 3.877 3.960 0.011 0.000 0.219 244 G C -0.466 174.120 174.900 -0.524 0.000 0.843 244 G CA -0.394 44.441 45.100 -0.441 0.000 0.856 244 G HN 0.392 nan 8.290 nan 0.000 0.616 245 L N 1.958 122.944 121.223 -0.394 0.000 2.275 245 L HA 0.814 5.161 4.340 0.011 0.000 0.288 245 L C -1.304 175.424 176.870 -0.236 0.000 1.046 245 L CA -1.294 53.510 54.840 -0.059 0.000 0.805 245 L CB 0.522 42.633 42.059 0.086 0.000 1.193 245 L HN 0.112 nan 8.230 nan 0.000 0.426 246 Y N 5.030 125.353 120.300 0.038 0.000 2.361 246 Y HA 0.390 4.946 4.550 0.011 0.000 0.337 246 Y C -0.403 175.358 175.900 -0.231 0.000 0.965 246 Y CA -0.963 57.097 58.100 -0.067 0.000 1.091 246 Y CB 1.722 40.137 38.460 -0.076 0.000 1.182 246 Y HN 0.419 nan 8.280 nan 0.000 0.450 247 L N 5.786 126.849 121.223 -0.267 0.000 2.415 247 L HA 0.158 4.505 4.340 0.011 0.000 0.269 247 L C 0.888 177.566 176.870 -0.321 0.000 1.244 247 L CA 0.090 54.548 54.840 -0.638 0.000 1.113 247 L CB -0.431 41.302 42.059 -0.544 0.000 1.352 247 L HN 0.709 nan 8.230 nan 0.000 0.433 248 V N 1.956 121.729 119.914 -0.235 0.000 2.427 248 V HA 0.358 4.484 4.120 0.011 0.000 0.248 248 V C 0.935 176.987 176.094 -0.070 0.000 1.051 248 V CA 0.898 63.132 62.300 -0.109 0.000 1.048 248 V CB -1.161 30.626 31.823 -0.061 0.000 0.666 248 V HN 0.871 nan 8.190 nan 0.000 0.456 249 A N -1.149 121.621 122.820 -0.084 0.000 2.594 249 A HA 0.734 5.061 4.320 0.011 0.000 0.296 249 A C -1.134 176.448 177.584 -0.003 0.000 1.056 249 A CA -0.228 51.809 52.037 -0.001 0.000 0.693 249 A CB 1.700 20.727 19.000 0.045 0.000 1.278 249 A HN 0.447 nan 8.150 nan 0.000 0.408 250 V N 1.061 121.002 119.914 0.045 0.000 2.715 250 V HA 0.529 4.656 4.120 0.011 0.000 0.310 250 V C -0.818 175.246 176.094 -0.049 0.000 1.054 250 V CA -0.597 61.685 62.300 -0.030 0.000 0.928 250 V CB 2.110 33.900 31.823 -0.055 0.000 1.007 250 V HN 0.917 nan 8.190 nan 0.000 0.437 251 D N 1.619 121.914 120.400 -0.175 0.000 2.198 251 D HA 0.625 5.272 4.640 0.011 0.000 0.245 251 D C -1.303 174.826 176.300 -0.286 0.000 1.079 251 D CA 0.307 54.243 54.000 -0.107 0.000 0.854 251 D CB 1.047 41.828 40.800 -0.033 0.000 1.148 251 D HN 0.413 nan 8.370 nan 0.000 0.456 252 Y N 0.998 121.391 120.300 0.156 0.000 2.553 252 Y HA 0.404 4.960 4.550 0.010 0.000 0.347 252 Y C -2.014 174.036 175.900 0.251 0.000 1.019 252 Y CA -2.377 55.856 58.100 0.222 0.000 1.032 252 Y CB 1.250 39.900 38.460 0.317 0.000 1.284 252 Y HN 0.270 nan 8.280 nan 0.000 0.466 253 P HA -0.011 nan 4.420 nan 0.000 0.264 253 P C 0.172 177.617 177.300 0.242 0.000 1.183 253 P CA 0.402 63.678 63.100 0.294 0.000 0.763 253 P CB 0.746 32.589 31.700 0.238 0.000 0.807 254 D N 2.793 123.259 120.400 0.111 0.000 2.309 254 D HA -0.142 4.505 4.640 0.011 0.000 0.212 254 D C 1.734 178.041 176.300 0.012 0.000 0.968 254 D CA 0.880 54.922 54.000 0.070 0.000 0.882 254 D CB 0.079 40.900 40.800 0.036 0.000 0.918 254 D HN 0.535 nan 8.370 nan 0.000 0.503 255 R N 0.153 120.605 120.500 -0.080 0.000 2.115 255 R HA -0.152 4.195 4.340 0.011 0.000 0.230 255 R C 1.684 177.883 176.300 -0.169 0.000 1.111 255 R CA 1.064 57.057 56.100 -0.177 0.000 0.976 255 R CB -0.816 29.302 30.300 -0.303 0.000 0.870 255 R HN 0.155 nan 8.270 nan 0.000 0.445 256 Y N 1.124 121.457 120.300 0.055 0.000 2.439 256 Y HA -0.018 4.538 4.550 0.011 0.000 0.292 256 Y C 0.161 176.015 175.900 -0.078 0.000 1.130 256 Y CA 0.874 58.975 58.100 0.001 0.000 1.254 256 Y CB -0.465 38.037 38.460 0.070 0.000 1.000 256 Y HN 0.234 nan 8.280 nan 0.000 0.554 257 D N 0.208 120.656 120.400 0.080 0.000 2.737 257 D HA -0.195 4.451 4.640 0.011 0.000 0.238 257 D C -0.966 175.272 176.300 -0.103 0.000 1.157 257 D CA 0.236 54.227 54.000 -0.015 0.000 0.694 257 D CB -1.082 39.697 40.800 -0.036 0.000 1.021 257 D HN 0.211 nan 8.370 nan 0.000 0.420 258 L N 0.896 122.046 121.223 -0.122 0.000 2.357 258 L HA 0.548 4.894 4.340 0.011 0.000 0.273 258 L C -1.325 175.266 176.870 -0.465 0.000 1.080 258 L CA -1.875 52.751 54.840 -0.358 0.000 0.803 258 L CB 0.791 42.680 42.059 -0.283 0.000 1.174 258 L HN 0.121 nan 8.230 nan 0.000 0.443 259 P HA 0.110 nan 4.420 nan 0.000 0.271 259 P C -1.277 175.671 177.300 -0.587 0.000 1.216 259 P CA -0.291 62.373 63.100 -0.726 0.000 0.771 259 P CB 0.683 31.825 31.700 -0.929 0.000 0.864 260 K N 3.825 124.072 120.400 -0.254 0.000 2.540 260 K HA 0.336 4.663 4.320 0.011 0.000 0.218 260 K C -1.767 174.819 176.600 -0.025 0.000 1.017 260 K CA -1.353 54.889 56.287 -0.075 0.000 1.029 260 K CB 0.977 33.469 32.500 -0.012 0.000 1.348 260 K HN 0.479 nan 8.250 nan 0.000 0.508 261 P HA 0.281 nan 4.420 nan 0.000 0.277 261 P C -2.594 174.740 177.300 0.056 0.000 1.271 261 P CA -1.281 61.851 63.100 0.052 0.000 0.795 261 P CB -0.153 31.619 31.700 0.120 0.000 1.101 262 P HA 0.014 nan 4.420 nan 0.000 0.264 262 P C 0.972 178.280 177.300 0.013 0.000 1.193 262 P CA 0.221 63.333 63.100 0.020 0.000 0.763 262 P CB 0.439 32.146 31.700 0.011 0.000 0.810 263 M N 1.217 120.817 119.600 0.000 0.000 2.506 263 M HA 0.136 4.622 4.480 0.011 0.000 0.260 263 M C 1.186 177.437 176.300 -0.081 0.000 1.104 263 M CA 0.891 56.179 55.300 -0.020 0.000 1.112 263 M CB -0.910 31.686 32.600 -0.007 0.000 1.401 263 M HN 0.432 nan 8.290 nan 0.000 0.473 264 G N 2.275 111.016 108.800 -0.099 0.000 2.614 264 G HA2 -0.292 3.675 3.960 0.011 0.000 0.303 264 G HA3 -0.292 3.675 3.960 0.011 0.000 0.303 264 G C -2.377 172.366 174.900 -0.261 0.000 1.270 264 G CA 0.156 45.147 45.100 -0.181 0.000 0.988 264 G HN 0.480 nan 8.290 nan 0.000 0.551 265 P HA 0.399 nan 4.420 nan 0.000 0.272 265 P C 1.439 178.465 177.300 -0.457 0.000 1.230 265 P CA 0.503 63.290 63.100 -0.521 0.000 0.788 265 P CB 0.753 31.848 31.700 -1.008 0.000 0.949 266 L N -0.278 120.679 121.223 -0.444 0.000 6.328 266 L HA -0.367 3.980 4.340 0.011 0.000 0.053 266 L C 1.944 178.535 176.870 -0.465 0.000 2.032 266 L CA 1.306 55.782 54.840 -0.606 0.000 1.701 266 L CB -1.893 39.628 42.059 -0.897 0.000 2.706 266 L HN 0.294 nan 8.230 nan 0.000 1.012 267 F N -0.070 119.794 119.950 -0.143 0.000 2.641 267 F HA 0.116 4.650 4.527 0.011 0.000 0.298 267 F C 1.335 177.063 175.800 -0.119 0.000 1.146 267 F CA 0.142 58.078 58.000 -0.107 0.000 1.464 267 F CB -0.645 38.304 39.000 -0.084 0.000 1.101 267 F HN 0.069 nan 8.300 nan 0.000 0.585 268 L N 1.314 122.479 121.223 -0.097 0.000 2.584 268 L HA 0.093 4.439 4.340 0.011 0.000 0.272 268 L C 0.955 177.791 176.870 -0.056 0.000 1.195 268 L CA -0.543 54.213 54.840 -0.140 0.000 0.920 268 L CB -0.061 41.843 42.059 -0.260 0.000 1.173 268 L HN 0.151 nan 8.230 nan 0.000 0.489 269 A N 3.884 126.707 122.820 0.005 0.000 2.555 269 A HA -0.035 4.292 4.320 0.011 0.000 0.233 269 A C 0.142 177.732 177.584 0.011 0.000 1.060 269 A CA -0.203 51.854 52.037 0.032 0.000 0.759 269 A CB 0.116 19.159 19.000 0.072 0.000 0.995 269 A HN 0.804 nan 8.150 nan 0.000 0.506 270 D N 0.000 120.408 120.400 0.013 0.000 6.856 270 D HA 0.000 4.647 4.640 0.011 0.000 0.175 270 D CA 0.000 54.005 54.000 0.009 0.000 0.868 270 D CB 0.000 40.807 40.800 0.011 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683