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 2d57_1_A DATA FIRST_RESID 31 DATA SEQUENCE TQAFWKAVTA EFLAMLIFVL LSVGSTINWG GSENPLPVDM VLISLCFGLS DATA SEQUENCE IATMVQCFGH ISGGHINPAV TVAMVCTRKI SIAKSVFYIT AQCLGAIIGA DATA SEQUENCE GILYLVTPPS VVGGLGVTTV HGNLTAGHGL LVELIITFQL VFTIFASCDS DATA SEQUENCE KRTDVTGSVA LAIGFSVAIG HLFAINYTGA SMNPARSFGP AVIMGNWENH DATA SEQUENCE WIYWVGPIIG AVLAGALYEY VFCP 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 31 T HA 0.000 nan 4.350 nan 0.000 0.228 31 T C 0.000 174.576 174.700 -0.207 0.000 1.109 31 T CA 0.000 61.914 62.100 -0.309 0.000 1.349 31 T CB 0.000 68.555 68.868 -0.521 0.000 0.612 32 Q N 1.121 120.752 119.800 -0.281 0.000 2.303 32 Q HA -0.406 3.934 4.340 -0.000 0.000 0.221 32 Q C 2.235 178.282 176.000 0.077 0.000 1.081 32 Q CA 2.532 58.271 55.803 -0.107 0.000 0.985 32 Q CB -0.671 28.060 28.738 -0.013 0.000 1.093 32 Q HN 0.666 nan 8.270 nan 0.000 0.464 33 A N 0.026 122.879 122.820 0.056 0.000 1.948 33 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 33 A C 1.710 179.385 177.584 0.151 0.000 1.177 33 A CA 1.677 53.767 52.037 0.089 0.000 0.636 33 A CB -0.878 18.157 19.000 0.058 0.000 0.815 33 A HN 0.569 nan 8.150 nan 0.000 0.449 34 F N -0.942 119.000 119.950 -0.015 0.000 2.126 34 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 34 F C 2.133 178.068 175.800 0.225 0.000 1.096 34 F CA 1.631 59.654 58.000 0.038 0.000 1.255 34 F CB -0.541 38.394 39.000 -0.108 0.000 0.997 34 F HN 0.449 nan 8.300 nan 0.000 0.479 35 W N 0.765 122.140 121.300 0.124 0.000 2.308 35 W HA -0.319 4.341 4.660 -0.000 0.000 0.301 35 W C 2.250 178.697 176.519 -0.120 0.000 1.220 35 W CA 0.870 58.206 57.345 -0.014 0.000 1.240 35 W CB -0.163 29.338 29.460 0.068 0.000 1.142 35 W HN 0.001 nan 8.180 nan 0.000 0.521 36 K N 0.028 120.539 120.400 0.184 0.000 2.057 36 K HA -0.135 4.184 4.320 -0.000 0.000 0.207 36 K C 2.097 178.694 176.600 -0.006 0.000 1.049 36 K CA 1.647 57.978 56.287 0.074 0.000 0.931 36 K CB -1.041 31.502 32.500 0.071 0.000 0.714 36 K HN 0.091 nan 8.250 nan 0.000 0.440 37 A N 0.595 123.378 122.820 -0.062 0.000 1.858 37 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 37 A C 2.362 179.777 177.584 -0.282 0.000 1.190 37 A CA 1.860 53.826 52.037 -0.118 0.000 0.617 37 A CB -0.914 18.038 19.000 -0.078 0.000 0.827 37 A HN 0.052 nan 8.150 nan 0.000 0.443 38 V N -0.168 119.498 119.914 -0.414 0.000 2.332 38 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 38 V C 2.687 178.646 176.094 -0.225 0.000 1.055 38 V CA 2.480 64.537 62.300 -0.405 0.000 1.038 38 V CB -1.510 30.152 31.823 -0.269 0.000 0.651 38 V HN 0.602 nan 8.190 nan 0.000 0.450 39 T N 0.515 114.985 114.554 -0.140 0.000 2.643 39 T HA -0.161 4.189 4.350 -0.000 0.000 0.264 39 T C 2.155 176.855 174.700 -0.000 0.000 1.045 39 T CA 1.806 63.875 62.100 -0.052 0.000 1.155 39 T CB -0.577 68.273 68.868 -0.030 0.000 0.863 39 T HN 0.576 nan 8.240 nan 0.000 0.420 40 A N 1.476 124.296 122.820 -0.000 0.000 1.884 40 A HA -0.245 4.074 4.320 -0.000 0.000 0.219 40 A C 2.195 179.620 177.584 -0.264 0.000 1.197 40 A CA 2.358 54.419 52.037 0.039 0.000 0.637 40 A CB -0.873 18.248 19.000 0.201 0.000 0.827 40 A HN 0.487 nan 8.150 nan 0.000 0.450 41 E N -0.904 119.152 120.200 -0.239 0.000 2.097 41 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 41 E C 1.638 178.099 176.600 -0.231 0.000 1.000 41 E CA 1.686 57.901 56.400 -0.309 0.000 0.804 41 E CB -0.482 28.913 29.700 -0.509 0.000 0.740 41 E HN 0.641 nan 8.360 nan 0.000 0.454 42 F N 0.286 120.072 119.950 -0.273 0.000 2.102 42 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 42 F C 1.923 177.597 175.800 -0.210 0.000 1.105 42 F CA 1.422 59.309 58.000 -0.188 0.000 1.239 42 F CB -0.409 38.505 39.000 -0.143 0.000 0.991 42 F HN 0.047 nan 8.300 nan 0.000 0.474 43 L N 0.158 121.226 121.223 -0.259 0.000 2.017 43 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 43 L C 2.865 179.364 176.870 -0.618 0.000 1.073 43 L CA 1.337 55.920 54.840 -0.428 0.000 0.745 43 L CB -1.058 40.905 42.059 -0.159 0.000 0.894 43 L HN 0.337 nan 8.230 nan 0.000 0.432 44 A N -0.752 121.478 122.820 -0.983 0.000 1.892 44 A HA -0.322 3.997 4.320 -0.000 0.000 0.218 44 A C 2.194 179.596 177.584 -0.302 0.000 1.188 44 A CA 2.291 53.812 52.037 -0.859 0.000 0.631 44 A CB -0.551 17.947 19.000 -0.837 0.000 0.822 44 A HN 0.381 nan 8.150 nan 0.000 0.447 45 M N -0.160 119.286 119.600 -0.257 0.000 2.059 45 M HA -0.118 4.362 4.480 -0.000 0.000 0.259 45 M C 2.026 178.239 176.300 -0.144 0.000 1.072 45 M CA 2.047 57.300 55.300 -0.078 0.000 1.117 45 M CB -0.923 31.629 32.600 -0.081 0.000 1.320 45 M HN 0.515 nan 8.290 nan 0.000 0.408 46 L N -0.133 120.888 121.223 -0.336 0.000 1.997 46 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 46 L C 2.155 178.905 176.870 -0.201 0.000 1.074 46 L CA 2.216 56.860 54.840 -0.327 0.000 0.763 46 L CB -1.367 40.381 42.059 -0.518 0.000 0.890 46 L HN 0.448 nan 8.230 nan 0.000 0.434 47 I N -1.139 119.341 120.570 -0.150 0.000 2.226 47 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 47 I C 2.417 178.519 176.117 -0.025 0.000 1.100 47 I CA 1.671 62.938 61.300 -0.055 0.000 1.374 47 I CB -0.410 37.607 38.000 0.029 0.000 1.057 47 I HN 0.485 nan 8.210 nan 0.000 0.413 48 F N 1.989 121.854 119.950 -0.142 0.000 2.051 48 F HA -0.208 4.319 4.527 -0.000 0.000 0.296 48 F C 2.410 178.074 175.800 -0.228 0.000 1.122 48 F CA 2.065 59.965 58.000 -0.166 0.000 1.201 48 F CB -1.145 37.773 39.000 -0.135 0.000 0.978 48 F HN -0.024 nan 8.300 nan 0.000 0.472 49 V N 0.721 120.179 119.914 -0.760 0.000 2.255 49 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 49 V C 2.543 178.366 176.094 -0.451 0.000 1.051 49 V CA 2.044 63.881 62.300 -0.772 0.000 1.018 49 V CB -1.718 29.840 31.823 -0.442 0.000 0.641 49 V HN 0.615 nan 8.190 nan 0.000 0.445 50 L N -0.818 120.240 121.223 -0.274 0.000 2.021 50 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 50 L C 2.534 179.300 176.870 -0.174 0.000 1.074 50 L CA 2.243 56.981 54.840 -0.170 0.000 0.760 50 L CB -0.347 41.644 42.059 -0.113 0.000 0.889 50 L HN 0.348 nan 8.230 nan 0.000 0.433 51 L N -0.504 120.606 121.223 -0.187 0.000 1.976 51 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 51 L C 2.671 179.390 176.870 -0.250 0.000 1.071 51 L CA 2.070 56.819 54.840 -0.152 0.000 0.746 51 L CB -0.752 41.262 42.059 -0.075 0.000 0.890 51 L HN 0.260 nan 8.230 nan 0.000 0.432 52 S N -1.243 114.150 115.700 -0.512 0.000 2.344 52 S HA -0.185 4.285 4.470 -0.000 0.000 0.217 52 S C 1.993 176.309 174.600 -0.473 0.000 1.033 52 S CA 1.526 59.147 58.200 -0.965 0.000 1.017 52 S CB -0.503 61.369 63.200 -2.212 0.000 0.941 52 S HN 0.248 nan 8.310 nan 0.000 0.430 53 V N 1.800 121.504 119.914 -0.351 0.000 2.324 53 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 53 V C 2.585 178.681 176.094 0.003 0.000 1.060 53 V CA 2.021 64.297 62.300 -0.040 0.000 1.042 53 V CB -1.565 30.215 31.823 -0.073 0.000 0.650 53 V HN 0.637 nan 8.190 nan 0.000 0.450 54 G N -1.445 107.320 108.800 -0.058 0.000 2.469 54 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 54 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 54 G C 1.910 176.835 174.900 0.041 0.000 1.136 54 G CA 1.375 46.468 45.100 -0.011 0.000 0.759 54 G HN 0.506 nan 8.290 nan 0.000 0.562 55 S N 0.064 115.794 115.700 0.050 0.000 2.383 55 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 55 S C 2.756 177.466 174.600 0.184 0.000 1.026 55 S CA 2.215 60.484 58.200 0.115 0.000 0.981 55 S CB -0.599 62.675 63.200 0.124 0.000 0.818 55 S HN 0.676 nan 8.310 nan 0.000 0.472 56 T N 0.776 115.455 114.554 0.209 0.000 2.746 56 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 56 T C 1.875 176.746 174.700 0.285 0.000 1.039 56 T CA 1.188 63.411 62.100 0.204 0.000 1.142 56 T CB -0.569 68.396 68.868 0.162 0.000 0.866 56 T HN 0.379 nan 8.240 nan 0.000 0.444 57 I N 2.013 122.699 120.570 0.194 0.000 2.163 57 I HA -0.114 4.055 4.170 -0.000 0.000 0.240 57 I C 2.025 178.225 176.117 0.138 0.000 1.081 57 I CA 1.744 63.138 61.300 0.158 0.000 1.353 57 I CB -1.377 36.674 38.000 0.085 0.000 1.054 57 I HN 0.174 nan 8.210 nan 0.000 0.407 58 N N 0.875 119.646 118.700 0.118 0.000 2.049 58 N HA -0.319 4.421 4.740 -0.000 0.000 0.198 58 N C 1.604 177.168 175.510 0.090 0.000 1.030 58 N CA 2.592 55.691 53.050 0.082 0.000 0.870 58 N CB -0.842 37.697 38.487 0.086 0.000 1.045 58 N HN 0.699 nan 8.380 nan 0.000 0.434 59 W N 1.283 122.586 121.300 0.004 0.000 2.364 59 W HA 0.024 4.684 4.660 -0.000 0.000 0.281 59 W C 1.442 177.959 176.519 -0.004 0.000 1.219 59 W CA 1.047 58.392 57.345 0.000 0.000 1.220 59 W CB -0.715 28.745 29.460 0.001 0.000 1.127 59 W HN 0.021 nan 8.180 nan 0.000 0.556 60 G N 1.243 109.925 108.800 -0.196 0.000 3.297 60 G HA2 0.275 4.235 3.960 -0.000 0.000 0.225 60 G HA3 0.275 4.235 3.960 -0.000 0.000 0.225 60 G C 0.417 175.064 174.900 -0.422 0.000 1.171 60 G CA 0.193 44.995 45.100 -0.497 0.000 1.652 60 G HN 0.469 nan 8.290 nan 0.000 0.564 61 G N -0.546 107.965 108.800 -0.481 0.000 2.828 61 G HA2 0.444 4.403 3.960 -0.000 0.000 0.244 61 G HA3 0.444 4.403 3.960 -0.000 0.000 0.244 61 G C 0.674 175.390 174.900 -0.307 0.000 1.365 61 G CA 0.311 45.232 45.100 -0.297 0.000 1.041 61 G HN 0.535 nan 8.290 nan 0.000 0.560 62 S N -0.972 114.612 115.700 -0.194 0.000 2.519 62 S HA 0.298 4.768 4.470 -0.000 0.000 0.245 62 S C 0.053 174.578 174.600 -0.124 0.000 1.152 62 S CA -0.276 57.832 58.200 -0.153 0.000 1.175 62 S CB 0.562 63.700 63.200 -0.103 0.000 0.829 62 S HN 0.420 nan 8.310 nan 0.000 0.472 63 E N 3.324 123.434 120.200 -0.151 0.000 3.012 63 E HA 0.100 4.450 4.350 -0.000 0.000 0.228 63 E C -0.666 175.891 176.600 -0.071 0.000 1.184 63 E CA -0.300 56.047 56.400 -0.089 0.000 1.407 63 E CB -0.233 29.427 29.700 -0.067 0.000 1.438 63 E HN 0.677 nan 8.360 nan 0.000 0.435 64 N N 0.065 118.723 118.700 -0.070 0.000 2.607 64 N HA -0.169 4.571 4.740 -0.000 0.000 0.285 64 N C -2.587 172.935 175.510 0.020 0.000 1.151 64 N CA 0.196 53.230 53.050 -0.026 0.000 0.749 64 N CB -1.419 37.072 38.487 0.007 0.000 0.923 64 N HN 0.190 nan 8.380 nan 0.000 0.552 65 P HA 0.107 nan 4.420 nan 0.000 0.260 65 P C 0.341 177.878 177.300 0.394 0.000 1.185 65 P CA 0.376 63.600 63.100 0.207 0.000 0.763 65 P CB 0.518 32.181 31.700 -0.061 0.000 0.776 66 L N 5.925 127.441 121.223 0.487 0.000 2.250 66 L HA 0.473 4.813 4.340 -0.000 0.000 0.252 66 L C -1.423 175.504 176.870 0.094 0.000 1.054 66 L CA -2.310 52.662 54.840 0.219 0.000 0.856 66 L CB 2.148 44.291 42.059 0.140 0.000 1.443 66 L HN 0.160 nan 8.230 nan 0.000 0.427 67 P HA -0.104 nan 4.420 nan 0.000 0.239 67 P C 1.261 178.508 177.300 -0.089 0.000 1.184 67 P CA 0.693 63.757 63.100 -0.060 0.000 0.760 67 P CB 0.393 32.074 31.700 -0.033 0.000 0.884 68 V N 2.015 121.903 119.914 -0.044 0.000 2.667 68 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 68 V C 2.271 178.296 176.094 -0.115 0.000 1.065 68 V CA 2.395 64.671 62.300 -0.039 0.000 1.083 68 V CB -1.092 30.748 31.823 0.029 0.000 0.692 68 V HN 0.158 nan 8.190 nan 0.000 0.468 69 D N -0.439 119.806 120.400 -0.259 0.000 2.172 69 D HA -0.326 4.314 4.640 -0.000 0.000 0.196 69 D C 2.008 178.062 176.300 -0.410 0.000 0.999 69 D CA 2.237 55.878 54.000 -0.599 0.000 0.856 69 D CB -0.432 39.378 40.800 -1.650 0.000 0.934 69 D HN 0.509 nan 8.370 nan 0.000 0.453 70 M N 0.190 119.596 119.600 -0.323 0.000 2.065 70 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 70 M C 2.698 178.909 176.300 -0.149 0.000 1.071 70 M CA 1.330 56.491 55.300 -0.231 0.000 1.109 70 M CB -0.445 32.047 32.600 -0.179 0.000 1.313 70 M HN -0.002 nan 8.290 nan 0.000 0.408 71 V N 0.884 120.735 119.914 -0.105 0.000 2.287 71 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 71 V C 2.220 178.280 176.094 -0.057 0.000 1.053 71 V CA 1.827 64.087 62.300 -0.066 0.000 1.027 71 V CB -0.384 31.412 31.823 -0.045 0.000 0.646 71 V HN 0.458 nan 8.190 nan 0.000 0.447 72 L N -0.701 120.489 121.223 -0.056 0.000 1.989 72 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 72 L C 2.347 179.211 176.870 -0.011 0.000 1.071 72 L CA 2.418 57.247 54.840 -0.018 0.000 0.749 72 L CB -0.286 41.776 42.059 0.005 0.000 0.890 72 L HN 0.326 nan 8.230 nan 0.000 0.431 73 I N -0.938 119.591 120.570 -0.067 0.000 2.113 73 I HA -0.326 3.844 4.170 -0.000 0.000 0.238 73 I C 2.607 178.671 176.117 -0.089 0.000 1.070 73 I CA 1.520 62.790 61.300 -0.049 0.000 1.332 73 I CB -0.606 37.278 38.000 -0.193 0.000 1.044 73 I HN 0.259 nan 8.210 nan 0.000 0.402 74 S N 1.279 116.878 115.700 -0.168 0.000 2.368 74 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 74 S C 2.032 176.590 174.600 -0.069 0.000 1.044 74 S CA 1.592 59.698 58.200 -0.158 0.000 1.062 74 S CB -0.658 62.522 63.200 -0.035 0.000 0.931 74 S HN 0.326 nan 8.310 nan 0.000 0.440 75 L N 0.472 121.684 121.223 -0.018 0.000 2.017 75 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 75 L C 2.848 179.759 176.870 0.068 0.000 1.073 75 L CA 1.241 56.090 54.840 0.015 0.000 0.745 75 L CB -0.626 41.434 42.059 0.002 0.000 0.894 75 L HN 0.502 nan 8.230 nan 0.000 0.432 76 C N -0.220 119.143 119.300 0.104 0.000 2.413 76 C HA -0.232 4.228 4.460 -0.000 0.000 0.276 76 C C 2.745 177.824 174.990 0.148 0.000 1.248 76 C CA 0.621 59.712 59.018 0.122 0.000 1.742 76 C CB -0.910 26.906 27.740 0.126 0.000 2.017 76 C HN 0.440 nan 8.230 nan 0.000 0.481 77 F N 1.556 121.451 119.950 -0.091 0.000 2.102 77 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 77 F C 2.640 178.439 175.800 -0.002 0.000 1.105 77 F CA 1.782 59.766 58.000 -0.027 0.000 1.239 77 F CB -1.429 37.340 39.000 -0.384 0.000 0.991 77 F HN 0.316 nan 8.300 nan 0.000 0.474 78 G N 0.006 108.915 108.800 0.182 0.000 2.469 78 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.219 78 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.219 78 G C 1.734 176.724 174.900 0.150 0.000 1.150 78 G CA 1.029 46.231 45.100 0.170 0.000 0.763 78 G HN 0.348 nan 8.290 nan 0.000 0.561 79 L N 1.269 122.565 121.223 0.121 0.000 2.270 79 L HA 0.010 4.349 4.340 -0.000 0.000 0.210 79 L C 3.243 180.154 176.870 0.067 0.000 1.104 79 L CA 1.052 55.954 54.840 0.103 0.000 0.804 79 L CB -0.210 41.901 42.059 0.087 0.000 0.937 79 L HN 0.421 nan 8.230 nan 0.000 0.450 80 S N 0.359 116.094 115.700 0.060 0.000 2.355 80 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 80 S C 1.980 176.578 174.600 -0.004 0.000 1.031 80 S CA 0.753 58.983 58.200 0.050 0.000 0.993 80 S CB -0.374 62.890 63.200 0.106 0.000 0.859 80 S HN 0.178 nan 8.310 nan 0.000 0.453 81 I N 3.347 123.862 120.570 -0.093 0.000 2.142 81 I HA -0.081 4.089 4.170 -0.000 0.000 0.240 81 I C 3.178 179.264 176.117 -0.052 0.000 1.078 81 I CA 1.247 62.443 61.300 -0.173 0.000 1.343 81 I CB -2.148 35.717 38.000 -0.224 0.000 1.046 81 I HN 0.431 nan 8.210 nan 0.000 0.405 82 A N 0.754 123.570 122.820 -0.006 0.000 1.927 82 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 82 A C 2.448 180.030 177.584 -0.002 0.000 1.185 82 A CA 2.825 54.861 52.037 -0.002 0.000 0.639 82 A CB -1.256 17.759 19.000 0.025 0.000 0.820 82 A HN 0.483 nan 8.150 nan 0.000 0.451 83 T N -0.425 114.139 114.554 0.016 0.000 2.674 83 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 83 T C 1.885 176.610 174.700 0.043 0.000 1.039 83 T CA 1.928 64.040 62.100 0.019 0.000 1.150 83 T CB -0.305 68.585 68.868 0.036 0.000 0.864 83 T HN 0.316 nan 8.240 nan 0.000 0.427 84 M N 1.542 121.193 119.600 0.084 0.000 2.108 84 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 84 M C 2.524 178.946 176.300 0.203 0.000 1.066 84 M CA 0.958 56.382 55.300 0.206 0.000 1.107 84 M CB -1.227 31.449 32.600 0.126 0.000 1.356 84 M HN 0.328 nan 8.290 nan 0.000 0.406 85 V N -2.692 117.268 119.914 0.078 0.000 2.358 85 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 85 V C 2.234 178.347 176.094 0.030 0.000 1.047 85 V CA 1.302 63.641 62.300 0.065 0.000 1.035 85 V CB -1.187 30.637 31.823 0.002 0.000 0.658 85 V HN 0.350 nan 8.190 nan 0.000 0.452 86 Q N 0.220 120.008 119.800 -0.020 0.000 2.061 86 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 86 Q C 2.425 178.338 176.000 -0.145 0.000 0.984 86 Q CA 2.436 58.183 55.803 -0.094 0.000 0.846 86 Q CB -0.832 27.857 28.738 -0.081 0.000 0.902 86 Q HN 0.819 nan 8.270 nan 0.000 0.421 87 C N -0.591 118.639 119.300 -0.116 0.000 2.473 87 C HA -0.111 4.349 4.460 -0.000 0.000 0.279 87 C C 1.993 176.744 174.990 -0.399 0.000 1.250 87 C CA 0.516 59.316 59.018 -0.364 0.000 1.713 87 C CB -1.142 26.285 27.740 -0.521 0.000 2.066 87 C HN 0.403 nan 8.230 nan 0.000 0.474 88 F N 0.701 120.739 119.950 0.147 0.000 2.683 88 F HA 0.353 4.880 4.527 -0.000 0.000 0.306 88 F C 1.955 177.888 175.800 0.222 0.000 1.102 88 F CA 0.102 58.213 58.000 0.184 0.000 1.244 88 F CB -1.236 37.806 39.000 0.070 0.000 1.029 88 F HN 0.188 nan 8.300 nan 0.000 0.545 89 G N 0.919 109.943 108.800 0.374 0.000 2.432 89 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 89 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 89 G C 1.584 176.659 174.900 0.291 0.000 1.135 89 G CA 1.523 46.775 45.100 0.254 0.000 0.767 89 G HN 0.487 nan 8.290 nan 0.000 0.550 90 H N -0.250 118.853 119.070 0.055 0.000 2.399 90 H HA 0.170 4.726 4.556 -0.000 0.000 0.300 90 H C 2.263 177.636 175.328 0.075 0.000 1.048 90 H CA 0.412 56.487 56.048 0.045 0.000 1.370 90 H CB -0.906 28.866 29.762 0.017 0.000 1.428 90 H HN 0.238 nan 8.280 nan 0.000 0.534 91 I N 0.730 121.067 120.570 -0.387 0.000 2.394 91 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 91 I C 1.559 177.678 176.117 0.003 0.000 1.136 91 I CA 1.539 62.670 61.300 -0.282 0.000 1.425 91 I CB -0.300 37.512 38.000 -0.314 0.000 1.079 91 I HN 0.380 nan 8.210 nan 0.000 0.425 92 S N -1.126 114.646 115.700 0.120 0.000 2.604 92 S HA 0.338 4.808 4.470 -0.000 0.000 0.235 92 S C 1.280 176.083 174.600 0.338 0.000 1.043 92 S CA 0.764 59.081 58.200 0.194 0.000 0.997 92 S CB 0.311 63.581 63.200 0.116 0.000 0.956 92 S HN 0.663 nan 8.310 nan 0.000 0.535 93 G N 0.847 109.803 108.800 0.259 0.000 2.475 93 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.209 93 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.209 93 G C 1.114 176.096 174.900 0.138 0.000 1.127 93 G CA 0.222 45.462 45.100 0.233 0.000 0.681 93 G HN 1.701 nan 8.290 nan 0.000 0.517 94 G N -0.470 108.478 108.800 0.247 0.000 2.270 94 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.224 94 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.224 94 G C 0.522 175.458 174.900 0.061 0.000 1.079 94 G CA 1.186 46.365 45.100 0.131 0.000 0.807 94 G HN 1.064 nan 8.290 nan 0.000 0.492 95 H N -0.368 118.781 119.070 0.132 0.000 2.343 95 H HA 0.095 4.651 4.556 -0.000 0.000 0.303 95 H C 2.201 177.586 175.328 0.095 0.000 1.068 95 H CA 0.712 56.831 56.048 0.118 0.000 1.359 95 H CB 0.319 30.198 29.762 0.194 0.000 1.402 95 H HN 0.641 nan 8.280 nan 0.000 0.515 96 I N 2.444 123.159 120.570 0.242 0.000 2.864 96 I HA -0.338 3.832 4.170 -0.000 0.000 0.126 96 I C -0.678 175.500 176.117 0.100 0.000 0.901 96 I CA 0.685 62.051 61.300 0.111 0.000 2.781 96 I CB -0.666 37.346 38.000 0.021 0.000 0.694 96 I HN 0.376 nan 8.210 nan 0.000 0.351 97 N N 2.097 120.879 118.700 0.137 0.000 3.343 97 N HA 0.233 4.973 4.740 -0.000 0.000 0.225 97 N C -2.212 173.351 175.510 0.087 0.000 1.096 97 N CA -1.218 51.888 53.050 0.092 0.000 1.040 97 N CB 1.409 39.941 38.487 0.076 0.000 1.611 97 N HN -0.266 nan 8.380 nan 0.000 0.689 98 P HA -0.229 nan 4.420 nan 0.000 0.218 98 P C 1.002 178.329 177.300 0.044 0.000 1.165 98 P CA 3.017 66.118 63.100 0.001 0.000 0.922 98 P CB 0.241 31.806 31.700 -0.225 0.000 0.794 99 A N -1.242 121.581 122.820 0.005 0.000 1.902 99 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 99 A C 2.299 179.947 177.584 0.107 0.000 1.181 99 A CA 2.042 54.107 52.037 0.047 0.000 0.623 99 A CB -1.648 17.363 19.000 0.018 0.000 0.818 99 A HN 0.059 nan 8.150 nan 0.000 0.443 100 V N -0.617 119.374 119.914 0.129 0.000 2.270 100 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 100 V C 2.651 178.899 176.094 0.256 0.000 1.043 100 V CA 2.375 64.794 62.300 0.198 0.000 1.014 100 V CB -1.451 30.469 31.823 0.162 0.000 0.645 100 V HN 0.548 nan 8.190 nan 0.000 0.447 101 T N -0.042 114.665 114.554 0.254 0.000 2.849 101 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 101 T C 1.894 176.698 174.700 0.174 0.000 1.066 101 T CA 1.443 63.692 62.100 0.248 0.000 1.130 101 T CB -0.132 68.859 68.868 0.205 0.000 0.864 101 T HN 0.244 nan 8.240 nan 0.000 0.481 102 V N 1.286 121.296 119.914 0.160 0.000 2.302 102 V HA -0.053 4.067 4.120 -0.000 0.000 0.243 102 V C 2.814 178.997 176.094 0.149 0.000 1.036 102 V CA 1.563 63.945 62.300 0.136 0.000 1.020 102 V CB -1.002 30.894 31.823 0.122 0.000 0.657 102 V HN 0.494 nan 8.190 nan 0.000 0.453 103 A N -0.662 122.262 122.820 0.174 0.000 2.024 103 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 103 A C 2.166 179.932 177.584 0.303 0.000 1.164 103 A CA 1.829 53.983 52.037 0.196 0.000 0.643 103 A CB -0.453 18.643 19.000 0.160 0.000 0.806 103 A HN 0.418 nan 8.150 nan 0.000 0.451 104 M N -0.963 118.816 119.600 0.298 0.000 2.086 104 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 104 M C 2.262 178.653 176.300 0.151 0.000 1.067 104 M CA 1.372 56.806 55.300 0.224 0.000 1.116 104 M CB -1.610 31.143 32.600 0.255 0.000 1.348 104 M HN 0.274 nan 8.290 nan 0.000 0.407 105 V N -0.345 119.639 119.914 0.116 0.000 2.343 105 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 105 V C 2.369 178.519 176.094 0.094 0.000 1.051 105 V CA 1.866 64.213 62.300 0.079 0.000 1.036 105 V CB -0.284 31.578 31.823 0.064 0.000 0.654 105 V HN 0.549 nan 8.190 nan 0.000 0.451 106 C N -0.472 118.895 119.300 0.112 0.000 2.422 106 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 106 C C 2.729 177.801 174.990 0.138 0.000 1.305 106 C CA 1.625 60.709 59.018 0.110 0.000 1.757 106 C CB -1.406 26.392 27.740 0.096 0.000 1.962 106 C HN 0.638 nan 8.230 nan 0.000 0.499 107 T N -0.312 114.346 114.554 0.173 0.000 3.035 107 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 107 T C 0.370 175.149 174.700 0.133 0.000 1.109 107 T CA 0.443 62.664 62.100 0.201 0.000 1.119 107 T CB -0.145 68.903 68.868 0.299 0.000 0.900 107 T HN 0.644 nan 8.240 nan 0.000 0.503 108 R N 0.012 120.575 120.500 0.105 0.000 1.955 108 R HA -0.140 4.200 4.340 -0.000 0.000 0.380 108 R C 0.288 176.617 176.300 0.048 0.000 1.164 108 R CA 0.439 56.578 56.100 0.065 0.000 0.888 108 R CB -0.988 29.344 30.300 0.053 0.000 2.758 108 R HN 0.319 nan 8.270 nan 0.000 0.488 109 K N 1.139 121.561 120.400 0.036 0.000 3.003 109 K HA 0.294 4.614 4.320 -0.000 0.000 0.213 109 K C -0.234 176.362 176.600 -0.007 0.000 1.785 109 K CA -0.345 55.955 56.287 0.021 0.000 1.275 109 K CB 0.784 33.305 32.500 0.035 0.000 2.112 109 K HN 0.218 nan 8.250 nan 0.000 0.542 110 I N 3.820 124.369 120.570 -0.036 0.000 2.315 110 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 110 I C 0.198 176.280 176.117 -0.057 0.000 1.006 110 I CA -0.135 61.096 61.300 -0.114 0.000 1.265 110 I CB 1.062 38.861 38.000 -0.336 0.000 1.387 110 I HN 0.415 nan 8.210 nan 0.000 0.475 111 S N 6.812 122.489 115.700 -0.038 0.000 2.550 111 S HA 0.013 4.483 4.470 -0.000 0.000 0.285 111 S C 1.558 176.167 174.600 0.015 0.000 1.326 111 S CA -0.551 57.642 58.200 -0.012 0.000 1.037 111 S CB 0.755 63.939 63.200 -0.026 0.000 0.838 111 S HN 0.408 nan 8.310 nan 0.000 0.519 112 I N 1.742 122.329 120.570 0.030 0.000 2.185 112 I HA -0.237 3.933 4.170 -0.000 0.000 0.246 112 I C 2.677 178.846 176.117 0.087 0.000 1.088 112 I CA 1.966 63.298 61.300 0.053 0.000 1.347 112 I CB -2.743 35.285 38.000 0.046 0.000 1.041 112 I HN 0.858 nan 8.210 nan 0.000 0.415 113 A N 1.175 124.044 122.820 0.082 0.000 1.840 113 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 113 A C 2.483 180.206 177.584 0.231 0.000 1.198 113 A CA 1.689 53.811 52.037 0.142 0.000 0.608 113 A CB -0.676 18.368 19.000 0.074 0.000 0.839 113 A HN 0.418 nan 8.150 nan 0.000 0.443 114 K N 0.544 121.007 120.400 0.105 0.000 2.152 114 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 114 K C 2.176 178.984 176.600 0.348 0.000 1.048 114 K CA 2.034 58.428 56.287 0.178 0.000 0.933 114 K CB -0.222 32.327 32.500 0.082 0.000 0.721 114 K HN 0.570 nan 8.250 nan 0.000 0.447 115 S N 0.712 116.518 115.700 0.177 0.000 2.368 115 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 115 S C 2.165 176.941 174.600 0.294 0.000 1.029 115 S CA 1.321 59.600 58.200 0.131 0.000 0.988 115 S CB -0.992 62.233 63.200 0.041 0.000 0.838 115 S HN 0.309 nan 8.310 nan 0.000 0.462 116 V N -1.038 119.052 119.914 0.292 0.000 2.453 116 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 116 V C 2.119 178.351 176.094 0.230 0.000 1.068 116 V CA 1.871 64.298 62.300 0.212 0.000 1.070 116 V CB -1.612 30.277 31.823 0.109 0.000 0.664 116 V HN 0.404 nan 8.190 nan 0.000 0.461 117 F N -0.707 119.405 119.950 0.269 0.000 2.163 117 F HA 0.096 4.623 4.527 -0.000 0.000 0.297 117 F C 2.366 178.321 175.800 0.259 0.000 1.094 117 F CA 1.502 59.675 58.000 0.288 0.000 1.290 117 F CB -1.032 38.235 39.000 0.445 0.000 1.017 117 F HN 0.078 nan 8.300 nan 0.000 0.483 118 Y N 0.719 121.201 120.300 0.303 0.000 2.014 118 Y HA -0.324 4.226 4.550 -0.000 0.000 0.272 118 Y C 2.624 178.600 175.900 0.126 0.000 1.164 118 Y CA 1.949 60.136 58.100 0.144 0.000 1.114 118 Y CB -1.124 37.371 38.460 0.057 0.000 0.961 118 Y HN 0.153 nan 8.280 nan 0.000 0.489 119 I N -2.029 118.719 120.570 0.296 0.000 2.335 119 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 119 I C 2.285 178.496 176.117 0.157 0.000 1.129 119 I CA 2.445 63.862 61.300 0.195 0.000 1.402 119 I CB -0.554 37.556 38.000 0.183 0.000 1.069 119 I HN 0.253 nan 8.210 nan 0.000 0.424 120 T N 0.293 114.934 114.554 0.146 0.000 2.896 120 T HA 0.068 4.418 4.350 -0.000 0.000 0.263 120 T C 1.946 176.733 174.700 0.145 0.000 1.050 120 T CA 1.298 63.465 62.100 0.111 0.000 1.140 120 T CB -0.262 68.619 68.868 0.023 0.000 0.877 120 T HN 0.599 nan 8.240 nan 0.000 0.457 121 A N 0.860 123.766 122.820 0.142 0.000 1.902 121 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 121 A C 2.247 179.956 177.584 0.208 0.000 1.181 121 A CA 1.860 54.002 52.037 0.174 0.000 0.623 121 A CB -0.745 18.293 19.000 0.064 0.000 0.818 121 A HN 0.650 nan 8.150 nan 0.000 0.443 122 Q N -0.931 118.936 119.800 0.111 0.000 2.030 122 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 122 Q C 2.302 178.386 176.000 0.140 0.000 0.986 122 Q CA 1.941 57.794 55.803 0.083 0.000 0.843 122 Q CB -0.561 28.227 28.738 0.083 0.000 0.904 122 Q HN 0.730 nan 8.270 nan 0.000 0.420 123 C N 0.301 119.717 119.300 0.193 0.000 2.403 123 C HA -0.157 4.303 4.460 -0.000 0.000 0.279 123 C C 2.560 177.754 174.990 0.340 0.000 1.269 123 C CA 0.564 59.770 59.018 0.314 0.000 1.774 123 C CB -0.976 26.939 27.740 0.291 0.000 1.993 123 C HN 0.484 nan 8.230 nan 0.000 0.496 124 L N 0.684 122.080 121.223 0.288 0.000 2.049 124 L HA 0.059 4.399 4.340 -0.000 0.000 0.203 124 L C 2.717 179.714 176.870 0.212 0.000 1.074 124 L CA 1.647 56.668 54.840 0.302 0.000 0.749 124 L CB -0.914 41.370 42.059 0.376 0.000 0.907 124 L HN 0.406 nan 8.230 nan 0.000 0.439 125 G N -0.667 108.187 108.800 0.091 0.000 2.503 125 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.221 125 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.221 125 G C 1.590 176.381 174.900 -0.181 0.000 1.131 125 G CA 0.964 45.829 45.100 -0.391 0.000 0.756 125 G HN 0.561 nan 8.290 nan 0.000 0.572 126 A N 0.987 123.797 122.820 -0.016 0.000 1.835 126 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 126 A C 2.410 179.980 177.584 -0.023 0.000 1.199 126 A CA 1.440 53.478 52.037 0.001 0.000 0.615 126 A CB -0.458 18.624 19.000 0.137 0.000 0.838 126 A HN 0.351 nan 8.150 nan 0.000 0.444 127 I N -0.207 120.378 120.570 0.025 0.000 2.091 127 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 127 I C 2.549 178.660 176.117 -0.010 0.000 1.061 127 I CA 2.021 63.313 61.300 -0.012 0.000 1.317 127 I CB -0.482 37.527 38.000 0.015 0.000 1.031 127 I HN 0.529 nan 8.210 nan 0.000 0.401 128 I N 1.098 121.681 120.570 0.021 0.000 2.127 128 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 128 I C 2.396 178.499 176.117 -0.023 0.000 1.075 128 I CA 2.241 63.559 61.300 0.030 0.000 1.334 128 I CB -0.525 37.535 38.000 0.100 0.000 1.040 128 I HN 0.233 nan 8.210 nan 0.000 0.405 129 G N -0.216 108.526 108.800 -0.097 0.000 2.443 129 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 129 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 129 G C 1.663 176.520 174.900 -0.072 0.000 1.131 129 G CA 0.689 45.725 45.100 -0.106 0.000 0.775 129 G HN 0.603 nan 8.290 nan 0.000 0.547 130 A N 0.939 123.721 122.820 -0.064 0.000 1.855 130 A HA 0.282 4.602 4.320 -0.000 0.000 0.213 130 A C 2.691 180.291 177.584 0.026 0.000 1.195 130 A CA 1.831 53.843 52.037 -0.042 0.000 0.610 130 A CB -1.083 17.881 19.000 -0.060 0.000 0.837 130 A HN 0.429 nan 8.150 nan 0.000 0.444 131 G N 1.103 109.924 108.800 0.035 0.000 2.459 131 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 131 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 131 G C 1.568 176.605 174.900 0.227 0.000 1.183 131 G CA 1.432 46.612 45.100 0.133 0.000 0.776 131 G HN 0.890 nan 8.290 nan 0.000 0.552 132 I N -0.827 119.807 120.570 0.105 0.000 2.399 132 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 132 I C 2.442 178.579 176.117 0.033 0.000 1.146 132 I CA 1.462 62.798 61.300 0.061 0.000 1.412 132 I CB -0.313 37.702 38.000 0.025 0.000 1.076 132 I HN 0.185 nan 8.210 nan 0.000 0.432 133 L N 1.414 122.663 121.223 0.042 0.000 2.072 133 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 133 L C 2.649 179.546 176.870 0.045 0.000 1.079 133 L CA 1.911 56.763 54.840 0.020 0.000 0.752 133 L CB -1.248 40.814 42.059 0.005 0.000 0.906 133 L HN 0.472 nan 8.230 nan 0.000 0.436 134 Y N -0.255 120.025 120.300 -0.032 0.000 2.193 134 Y HA -0.244 4.306 4.550 -0.000 0.000 0.285 134 Y C 2.285 178.172 175.900 -0.022 0.000 1.166 134 Y CA 2.095 60.179 58.100 -0.026 0.000 1.181 134 Y CB -0.594 37.849 38.460 -0.027 0.000 0.976 134 Y HN 0.273 nan 8.280 nan 0.000 0.520 135 L N 0.156 121.183 121.223 -0.326 0.000 2.083 135 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 135 L C 2.099 178.815 176.870 -0.256 0.000 1.083 135 L CA 1.845 56.432 54.840 -0.421 0.000 0.752 135 L CB -1.085 40.869 42.059 -0.175 0.000 0.899 135 L HN 0.345 nan 8.230 nan 0.000 0.433 136 V N -0.326 119.501 119.914 -0.145 0.000 2.270 136 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 136 V C 1.911 177.946 176.094 -0.098 0.000 1.043 136 V CA 2.029 64.271 62.300 -0.097 0.000 1.014 136 V CB -0.775 31.015 31.823 -0.055 0.000 0.645 136 V HN 0.576 nan 8.190 nan 0.000 0.447 137 T N 1.545 116.045 114.554 -0.090 0.000 3.350 137 T HA 0.250 4.600 4.350 -0.000 0.000 0.246 137 T C -1.212 173.443 174.700 -0.075 0.000 1.284 137 T CA -1.274 60.784 62.100 -0.069 0.000 1.329 137 T CB 0.475 69.322 68.868 -0.035 0.000 1.033 137 T HN 0.316 nan 8.240 nan 0.000 0.632 138 P HA 0.009 nan 4.420 nan 0.000 0.221 138 P C -1.349 175.926 177.300 -0.042 0.000 1.145 138 P CA 0.900 63.925 63.100 -0.125 0.000 0.795 138 P CB -0.788 30.769 31.700 -0.238 0.000 0.775 139 P HA 0.152 nan 4.420 nan 0.000 0.262 139 P C 0.939 178.224 177.300 -0.026 0.000 1.304 139 P CA 0.507 63.589 63.100 -0.030 0.000 0.859 139 P CB 0.409 32.086 31.700 -0.038 0.000 1.310 140 S N -1.354 114.332 115.700 -0.022 0.000 2.744 140 S HA 0.062 4.532 4.470 -0.000 0.000 0.265 140 S C 1.301 175.898 174.600 -0.006 0.000 1.065 140 S CA 0.046 58.229 58.200 -0.027 0.000 1.191 140 S CB -0.527 62.645 63.200 -0.046 0.000 1.150 140 S HN -0.138 nan 8.310 nan 0.000 0.646 141 V N 3.098 123.023 119.914 0.018 0.000 2.469 141 V HA -0.129 3.991 4.120 -0.000 0.000 0.251 141 V C 2.387 178.510 176.094 0.049 0.000 1.064 141 V CA 2.357 64.686 62.300 0.049 0.000 1.066 141 V CB -0.615 31.266 31.823 0.096 0.000 0.667 141 V HN 0.648 nan 8.190 nan 0.000 0.461 142 V N 0.470 120.407 119.914 0.039 0.000 2.353 142 V HA -0.294 3.826 4.120 -0.000 0.000 0.260 142 V C 2.412 178.526 176.094 0.033 0.000 1.091 142 V CA 2.622 64.941 62.300 0.032 0.000 1.088 142 V CB -2.252 29.582 31.823 0.018 0.000 0.672 142 V HN 0.563 nan 8.190 nan 0.000 0.455 143 G N -0.404 108.417 108.800 0.035 0.000 2.564 143 G HA2 0.229 4.189 3.960 -0.000 0.000 0.217 143 G HA3 0.229 4.189 3.960 -0.000 0.000 0.217 143 G C 1.270 176.209 174.900 0.066 0.000 1.120 143 G CA 1.083 46.218 45.100 0.057 0.000 0.752 143 G HN 1.668 nan 8.290 nan 0.000 0.558 144 G N -1.156 107.676 108.800 0.053 0.000 3.709 144 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.196 144 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.196 144 G C 0.640 175.564 174.900 0.040 0.000 1.177 144 G CA 0.136 45.263 45.100 0.044 0.000 0.906 144 G HN 1.183 nan 8.290 nan 0.000 0.416 145 L N 0.170 121.424 121.223 0.052 0.000 4.140 145 L HA -0.063 4.277 4.340 -0.000 0.000 0.406 145 L C 0.740 177.627 176.870 0.029 0.000 1.175 145 L CA 2.148 57.015 54.840 0.045 0.000 0.939 145 L CB -1.444 40.639 42.059 0.039 0.000 2.105 145 L HN 2.600 nan 8.230 nan 0.000 0.803 146 G N 0.047 108.872 108.800 0.042 0.000 2.643 146 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.280 146 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.280 146 G C 0.127 175.038 174.900 0.017 0.000 1.120 146 G CA 0.366 45.489 45.100 0.038 0.000 1.165 146 G HN 1.651 nan 8.290 nan 0.000 0.540 147 V N -0.589 119.334 119.914 0.014 0.000 2.525 147 V HA 0.496 4.616 4.120 -0.000 0.000 0.326 147 V C 1.092 177.183 176.094 -0.006 0.000 1.477 147 V CA 0.023 62.336 62.300 0.022 0.000 1.579 147 V CB -0.510 31.335 31.823 0.036 0.000 1.489 147 V HN 0.902 nan 8.190 nan 0.000 0.541 148 T N -0.015 114.490 114.554 -0.083 0.000 2.972 148 T HA 0.153 4.503 4.350 -0.000 0.000 0.245 148 T C 0.371 174.938 174.700 -0.221 0.000 0.977 148 T CA 0.669 62.632 62.100 -0.229 0.000 1.266 148 T CB -0.539 68.048 68.868 -0.468 0.000 0.985 148 T HN 0.683 nan 8.240 nan 0.000 0.605 149 T N 2.668 117.268 114.554 0.076 0.000 2.881 149 T HA 0.281 4.631 4.350 -0.000 0.000 0.291 149 T C 0.329 175.202 174.700 0.289 0.000 0.990 149 T CA -0.656 61.623 62.100 0.298 0.000 0.976 149 T CB 0.891 69.899 68.868 0.233 0.000 0.970 149 T HN 0.435 nan 8.240 nan 0.000 0.438 150 V N 7.105 127.209 119.914 0.316 0.000 3.056 150 V HA -0.118 4.002 4.120 -0.000 0.000 0.256 150 V C 1.640 177.833 176.094 0.165 0.000 0.952 150 V CA 0.970 63.368 62.300 0.163 0.000 1.141 150 V CB -1.482 30.346 31.823 0.008 0.000 0.814 150 V HN 0.930 nan 8.190 nan 0.000 0.463 151 H N 4.425 123.536 119.070 0.068 0.000 2.267 151 H HA 0.089 4.645 4.556 -0.000 0.000 0.302 151 H C 1.611 176.958 175.328 0.032 0.000 1.056 151 H CA 1.250 57.321 56.048 0.037 0.000 1.269 151 H CB -0.604 29.159 29.762 0.003 0.000 1.385 151 H HN 0.623 nan 8.280 nan 0.000 0.501 152 G N 0.667 109.339 108.800 -0.213 0.000 2.138 152 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.244 152 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.244 152 G C -0.351 174.484 174.900 -0.107 0.000 1.166 152 G CA 0.084 45.048 45.100 -0.226 0.000 0.902 152 G HN 0.624 nan 8.290 nan 0.000 0.460 153 N N 1.263 119.889 118.700 -0.123 0.000 2.892 153 N HA 0.260 5.000 4.740 -0.000 0.000 0.300 153 N C -0.477 175.010 175.510 -0.039 0.000 1.211 153 N CA 0.252 53.266 53.050 -0.060 0.000 1.158 153 N CB 0.232 38.685 38.487 -0.057 0.000 1.455 153 N HN 0.366 nan 8.380 nan 0.000 0.524 154 L N 0.518 121.726 121.223 -0.025 0.000 2.409 154 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 154 L C -0.082 176.752 176.870 -0.060 0.000 0.980 154 L CA -0.967 53.845 54.840 -0.046 0.000 0.826 154 L CB 1.626 43.691 42.059 0.008 0.000 1.268 154 L HN 0.288 nan 8.230 nan 0.000 0.407 155 T N 0.903 115.371 114.554 -0.143 0.000 2.517 155 T HA -0.125 4.225 4.350 -0.000 0.000 0.229 155 T C 1.583 176.291 174.700 0.013 0.000 1.039 155 T CA 0.256 62.294 62.100 -0.104 0.000 1.186 155 T CB 0.308 69.035 68.868 -0.236 0.000 1.016 155 T HN 0.818 nan 8.240 nan 0.000 0.475 156 A N 4.385 127.230 122.820 0.042 0.000 1.962 156 A HA -0.272 4.048 4.320 -0.000 0.000 0.239 156 A C 2.554 180.174 177.584 0.059 0.000 1.810 156 A CA 2.928 54.987 52.037 0.037 0.000 0.738 156 A CB -1.831 17.258 19.000 0.149 0.000 0.839 156 A HN 1.316 nan 8.150 nan 0.000 0.533 157 G N -2.000 106.902 108.800 0.169 0.000 2.433 157 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 157 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 157 G C 1.275 176.249 174.900 0.122 0.000 1.186 157 G CA 1.392 46.593 45.100 0.169 0.000 0.779 157 G HN 0.749 nan 8.290 nan 0.000 0.543 158 H N 0.261 119.309 119.070 -0.035 0.000 2.423 158 H HA 0.083 4.639 4.556 -0.000 0.000 0.297 158 H C 2.713 177.994 175.328 -0.079 0.000 1.075 158 H CA 0.793 56.807 56.048 -0.057 0.000 1.342 158 H CB -0.584 29.153 29.762 -0.041 0.000 1.395 158 H HN 0.360 nan 8.280 nan 0.000 0.530 159 G N 0.555 109.396 108.800 0.068 0.000 2.394 159 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 159 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 159 G C 1.653 176.503 174.900 -0.085 0.000 1.176 159 G CA 0.578 45.669 45.100 -0.015 0.000 0.786 159 G HN 0.467 nan 8.290 nan 0.000 0.533 160 L N -0.056 121.094 121.223 -0.123 0.000 2.217 160 L HA 0.156 4.496 4.340 -0.000 0.000 0.211 160 L C 2.492 179.300 176.870 -0.104 0.000 1.107 160 L CA 0.775 55.509 54.840 -0.177 0.000 0.783 160 L CB -0.166 41.769 42.059 -0.207 0.000 0.919 160 L HN 0.192 nan 8.230 nan 0.000 0.442 161 L N 0.131 121.307 121.223 -0.078 0.000 1.989 161 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 161 L C 2.368 179.200 176.870 -0.063 0.000 1.071 161 L CA 2.139 56.932 54.840 -0.079 0.000 0.749 161 L CB -0.828 41.164 42.059 -0.111 0.000 0.890 161 L HN 0.114 nan 8.230 nan 0.000 0.431 162 V N 0.233 120.107 119.914 -0.067 0.000 2.250 162 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 162 V C 2.688 178.785 176.094 0.005 0.000 1.060 162 V CA 2.218 64.505 62.300 -0.022 0.000 1.030 162 V CB -0.934 30.826 31.823 -0.106 0.000 0.643 162 V HN 0.518 nan 8.190 nan 0.000 0.445 163 E N -0.198 119.987 120.200 -0.026 0.000 2.118 163 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 163 E C 2.146 178.754 176.600 0.014 0.000 0.992 163 E CA 1.456 57.853 56.400 -0.004 0.000 0.804 163 E CB -0.458 29.231 29.700 -0.018 0.000 0.741 163 E HN 0.510 nan 8.360 nan 0.000 0.458 164 L N 1.360 122.578 121.223 -0.007 0.000 1.963 164 L HA -0.222 4.118 4.340 -0.000 0.000 0.220 164 L C 2.363 179.263 176.870 0.050 0.000 1.076 164 L CA 1.706 56.552 54.840 0.011 0.000 0.772 164 L CB -0.931 41.115 42.059 -0.022 0.000 0.892 164 L HN 0.070 nan 8.230 nan 0.000 0.435 165 I N -0.168 120.410 120.570 0.013 0.000 2.208 165 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 165 I C 2.379 178.574 176.117 0.131 0.000 1.097 165 I CA 1.947 63.245 61.300 -0.003 0.000 1.363 165 I CB -0.397 37.567 38.000 -0.060 0.000 1.051 165 I HN 0.547 nan 8.210 nan 0.000 0.413 166 I N -2.373 118.285 120.570 0.146 0.000 2.142 166 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 166 I C 2.220 178.434 176.117 0.161 0.000 1.078 166 I CA 2.008 63.407 61.300 0.166 0.000 1.343 166 I CB -1.776 36.299 38.000 0.126 0.000 1.046 166 I HN 0.098 nan 8.210 nan 0.000 0.405 167 T N 1.453 116.084 114.554 0.128 0.000 2.759 167 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 167 T C 1.542 176.327 174.700 0.141 0.000 1.042 167 T CA 2.007 64.171 62.100 0.107 0.000 1.140 167 T CB -0.673 68.240 68.868 0.074 0.000 0.864 167 T HN 0.478 nan 8.240 nan 0.000 0.455 168 F N 2.736 122.699 119.950 0.021 0.000 2.010 168 F HA -0.205 4.322 4.527 -0.000 0.000 0.296 168 F C 2.785 178.630 175.800 0.075 0.000 1.146 168 F CA 2.004 60.018 58.000 0.023 0.000 1.181 168 F CB -0.751 38.255 39.000 0.010 0.000 0.965 168 F HN 0.053 nan 8.300 nan 0.000 0.480 169 Q N 0.898 121.031 119.800 0.555 0.000 2.077 169 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 169 Q C 2.231 178.359 176.000 0.214 0.000 0.989 169 Q CA 2.376 58.404 55.803 0.375 0.000 0.853 169 Q CB -1.185 27.708 28.738 0.257 0.000 0.907 169 Q HN 0.604 nan 8.270 nan 0.000 0.418 170 L N 0.874 122.195 121.223 0.163 0.000 1.955 170 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 170 L C 2.557 179.483 176.870 0.092 0.000 1.072 170 L CA 1.880 56.793 54.840 0.122 0.000 0.755 170 L CB -1.053 41.068 42.059 0.103 0.000 0.888 170 L HN 0.089 nan 8.230 nan 0.000 0.432 171 V N -0.234 119.706 119.914 0.044 0.000 2.250 171 V HA -0.384 3.736 4.120 -0.000 0.000 0.253 171 V C 2.381 178.401 176.094 -0.124 0.000 1.065 171 V CA 2.525 64.807 62.300 -0.030 0.000 1.039 171 V CB -0.956 30.726 31.823 -0.234 0.000 0.647 171 V HN 0.577 nan 8.190 nan 0.000 0.446 172 F N 1.068 120.801 119.950 -0.362 0.000 2.095 172 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 172 F C 2.526 178.219 175.800 -0.179 0.000 1.104 172 F CA 2.367 60.135 58.000 -0.386 0.000 1.232 172 F CB -0.741 38.019 39.000 -0.400 0.000 0.987 172 F HN 0.139 nan 8.300 nan 0.000 0.475 173 T N 1.206 115.857 114.554 0.161 0.000 2.665 173 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 173 T C 1.979 176.668 174.700 -0.019 0.000 1.035 173 T CA 2.203 64.364 62.100 0.102 0.000 1.151 173 T CB -0.575 68.360 68.868 0.111 0.000 0.862 173 T HN 0.206 nan 8.240 nan 0.000 0.438 174 I N 0.163 120.743 120.570 0.017 0.000 2.142 174 I HA -0.119 4.051 4.170 -0.000 0.000 0.240 174 I C 2.024 178.075 176.117 -0.110 0.000 1.078 174 I CA 1.387 62.671 61.300 -0.027 0.000 1.343 174 I CB -0.512 37.492 38.000 0.007 0.000 1.046 174 I HN 0.113 nan 8.210 nan 0.000 0.405 175 F N 0.781 120.499 119.950 -0.387 0.000 2.046 175 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 175 F C 2.585 177.971 175.800 -0.690 0.000 1.123 175 F CA 1.422 59.130 58.000 -0.487 0.000 1.199 175 F CB -1.408 37.211 39.000 -0.634 0.000 0.972 175 F HN 0.018 nan 8.300 nan 0.000 0.474 176 A N -0.675 121.606 122.820 -0.898 0.000 1.859 176 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 176 A C 2.466 179.949 177.584 -0.169 0.000 1.198 176 A CA 2.509 54.105 52.037 -0.735 0.000 0.629 176 A CB -1.387 17.380 19.000 -0.389 0.000 0.830 176 A HN 0.340 nan 8.150 nan 0.000 0.446 177 S N -1.263 114.365 115.700 -0.119 0.000 2.356 177 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 177 S C 2.186 176.758 174.600 -0.047 0.000 1.032 177 S CA 1.662 59.831 58.200 -0.052 0.000 1.005 177 S CB -0.686 62.484 63.200 -0.051 0.000 0.867 177 S HN 0.959 nan 8.310 nan 0.000 0.449 178 C N 2.037 121.287 119.300 -0.082 0.000 2.485 178 C HA 0.107 4.567 4.460 -0.000 0.000 0.278 178 C C 1.249 176.211 174.990 -0.047 0.000 1.356 178 C CA -0.341 58.628 59.018 -0.082 0.000 1.747 178 C CB -1.451 26.204 27.740 -0.142 0.000 2.001 178 C HN 0.640 nan 8.230 nan 0.000 0.501 179 D N 2.964 123.364 120.400 -0.000 0.000 2.405 179 D HA 0.023 4.663 4.640 -0.000 0.000 0.232 179 D C 0.406 176.735 176.300 0.048 0.000 1.240 179 D CA 1.147 55.191 54.000 0.073 0.000 0.881 179 D CB 0.545 41.533 40.800 0.314 0.000 1.222 179 D HN 0.673 nan 8.370 nan 0.000 0.482 180 S N -0.690 115.028 115.700 0.030 0.000 2.624 180 S HA 0.255 4.725 4.470 -0.000 0.000 0.263 180 S C -0.358 174.255 174.600 0.021 0.000 1.287 180 S CA -0.563 57.646 58.200 0.015 0.000 0.990 180 S CB 0.194 63.395 63.200 0.002 0.000 0.950 180 S HN 0.708 nan 8.310 nan 0.000 0.561 181 K N -0.016 120.392 120.400 0.013 0.000 5.464 181 K HA -0.218 4.102 4.320 -0.000 0.000 0.546 181 K C -0.254 176.362 176.600 0.026 0.000 1.400 181 K CA 0.688 56.983 56.287 0.013 0.000 1.316 181 K CB -1.474 31.028 32.500 0.002 0.000 1.861 181 K HN 0.875 nan 8.250 nan 0.000 0.307 182 R N 0.747 121.265 120.500 0.029 0.000 2.855 182 R HA 0.351 4.691 4.340 -0.000 0.000 0.266 182 R C -0.343 175.973 176.300 0.028 0.000 1.034 182 R CA -0.878 55.246 56.100 0.041 0.000 0.944 182 R CB 0.481 30.814 30.300 0.054 0.000 1.219 182 R HN 0.256 nan 8.270 nan 0.000 0.474 183 T N 1.166 115.738 114.554 0.030 0.000 3.440 183 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 183 T C -0.051 174.658 174.700 0.016 0.000 1.188 183 T CA 1.124 63.236 62.100 0.021 0.000 1.020 183 T CB -0.872 68.009 68.868 0.022 0.000 0.963 183 T HN 0.597 nan 8.240 nan 0.000 0.556 184 D N 1.400 121.810 120.400 0.015 0.000 4.353 184 D HA -0.145 4.495 4.640 -0.000 0.000 0.242 184 D C 0.119 176.423 176.300 0.007 0.000 1.063 184 D CA 0.221 54.226 54.000 0.009 0.000 1.224 184 D CB -0.778 40.026 40.800 0.005 0.000 0.831 184 D HN 0.375 nan 8.370 nan 0.000 0.405 185 V N 1.403 121.320 119.914 0.006 0.000 3.003 185 V HA 0.590 4.710 4.120 -0.000 0.000 0.305 185 V C 1.689 177.778 176.094 -0.007 0.000 1.078 185 V CA 0.592 62.893 62.300 0.001 0.000 1.083 185 V CB 1.384 33.207 31.823 -0.000 0.000 1.039 185 V HN 0.506 nan 8.190 nan 0.000 0.481 186 T N -0.596 113.952 114.554 -0.009 0.000 3.092 186 T HA 0.454 4.804 4.350 -0.000 0.000 0.258 186 T C 0.669 175.355 174.700 -0.024 0.000 1.031 186 T CA 0.344 62.436 62.100 -0.014 0.000 0.925 186 T CB -0.108 68.755 68.868 -0.008 0.000 1.036 186 T HN 1.187 nan 8.240 nan 0.000 0.544 187 G N 0.770 109.550 108.800 -0.034 0.000 2.521 187 G HA2 0.492 4.452 3.960 -0.000 0.000 0.323 187 G HA3 0.492 4.452 3.960 -0.000 0.000 0.323 187 G C -0.774 174.080 174.900 -0.076 0.000 1.211 187 G CA -0.763 44.303 45.100 -0.057 0.000 0.979 187 G HN 0.207 nan 8.290 nan 0.000 0.490 188 S N -0.381 115.252 115.700 -0.111 0.000 2.405 188 S HA 0.149 4.619 4.470 -0.000 0.000 0.291 188 S C 1.598 176.116 174.600 -0.135 0.000 1.137 188 S CA -0.710 57.418 58.200 -0.120 0.000 1.061 188 S CB 0.504 63.620 63.200 -0.138 0.000 1.001 188 S HN 0.429 nan 8.310 nan 0.000 0.507 189 V N 5.829 125.683 119.914 -0.100 0.000 2.380 189 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 189 V C 2.801 178.832 176.094 -0.106 0.000 1.063 189 V CA 2.300 64.545 62.300 -0.092 0.000 1.055 189 V CB -1.587 30.192 31.823 -0.072 0.000 0.657 189 V HN 0.949 nan 8.190 nan 0.000 0.455 190 A N -0.594 122.161 122.820 -0.108 0.000 2.015 190 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 190 A C 2.244 179.746 177.584 -0.137 0.000 1.163 190 A CA 1.572 53.548 52.037 -0.101 0.000 0.646 190 A CB -0.368 18.577 19.000 -0.091 0.000 0.806 190 A HN 0.514 nan 8.150 nan 0.000 0.448 191 L N -1.125 119.962 121.223 -0.226 0.000 2.049 191 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 191 L C 3.130 179.659 176.870 -0.568 0.000 1.074 191 L CA 0.925 55.499 54.840 -0.443 0.000 0.749 191 L CB -0.555 41.145 42.059 -0.599 0.000 0.907 191 L HN 0.402 nan 8.230 nan 0.000 0.439 192 A N 0.472 123.046 122.820 -0.410 0.000 1.927 192 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 192 A C 2.173 179.750 177.584 -0.012 0.000 1.185 192 A CA 1.939 53.853 52.037 -0.205 0.000 0.639 192 A CB -0.893 18.051 19.000 -0.094 0.000 0.820 192 A HN 0.403 nan 8.150 nan 0.000 0.451 193 I N -0.495 120.059 120.570 -0.028 0.000 2.163 193 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 193 I C 2.751 178.926 176.117 0.097 0.000 1.085 193 I CA 1.228 62.547 61.300 0.031 0.000 1.347 193 I CB -0.861 37.134 38.000 -0.009 0.000 1.044 193 I HN 0.418 nan 8.210 nan 0.000 0.408 194 G N 0.975 109.831 108.800 0.093 0.000 2.446 194 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 194 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 194 G C 1.464 176.595 174.900 0.386 0.000 1.168 194 G CA 0.631 45.854 45.100 0.204 0.000 0.771 194 G HN 0.171 nan 8.290 nan 0.000 0.551 195 F N 1.434 121.413 119.950 0.049 0.000 2.126 195 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 195 F C 3.066 178.913 175.800 0.078 0.000 1.096 195 F CA 0.885 58.921 58.000 0.059 0.000 1.255 195 F CB -1.152 37.874 39.000 0.044 0.000 0.997 195 F HN 0.248 nan 8.300 nan 0.000 0.479 196 S N -0.028 115.840 115.700 0.280 0.000 2.370 196 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 196 S C 2.318 177.032 174.600 0.191 0.000 1.033 196 S CA 1.412 59.728 58.200 0.194 0.000 1.011 196 S CB -0.584 62.708 63.200 0.154 0.000 0.852 196 S HN 0.093 nan 8.310 nan 0.000 0.457 197 V N 2.168 122.211 119.914 0.215 0.000 2.261 197 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 197 V C 2.863 179.162 176.094 0.341 0.000 1.047 197 V CA 1.779 64.248 62.300 0.281 0.000 1.015 197 V CB -1.518 30.474 31.823 0.281 0.000 0.642 197 V HN 0.646 nan 8.190 nan 0.000 0.446 198 A N 1.135 124.098 122.820 0.239 0.000 1.863 198 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 198 A C 2.138 179.803 177.584 0.134 0.000 1.233 198 A CA 2.831 54.950 52.037 0.137 0.000 0.655 198 A CB -0.854 18.139 19.000 -0.011 0.000 0.839 198 A HN 0.664 nan 8.150 nan 0.000 0.454 199 I N -1.688 118.950 120.570 0.115 0.000 2.118 199 I HA -0.146 4.024 4.170 -0.000 0.000 0.241 199 I C 2.461 178.675 176.117 0.163 0.000 1.070 199 I CA 1.772 63.142 61.300 0.116 0.000 1.327 199 I CB -1.671 36.392 38.000 0.106 0.000 1.034 199 I HN 0.280 nan 8.210 nan 0.000 0.405 200 G N 0.808 109.700 108.800 0.153 0.000 2.624 200 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.221 200 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.221 200 G C 1.276 176.132 174.900 -0.073 0.000 1.169 200 G CA 1.940 47.084 45.100 0.072 0.000 0.771 200 G HN 0.566 nan 8.290 nan 0.000 0.598 201 H N 0.031 119.092 119.070 -0.015 0.000 2.276 201 H HA 0.139 4.695 4.556 -0.000 0.000 0.301 201 H C 2.740 178.009 175.328 -0.100 0.000 1.073 201 H CA 1.160 57.135 56.048 -0.122 0.000 1.311 201 H CB -0.483 29.162 29.762 -0.196 0.000 1.379 201 H HN 0.228 nan 8.280 nan 0.000 0.494 202 L N -0.385 120.892 121.223 0.090 0.000 2.058 202 L HA -0.312 4.028 4.340 -0.000 0.000 0.226 202 L C 2.367 179.281 176.870 0.074 0.000 1.089 202 L CA 2.026 56.897 54.840 0.053 0.000 0.799 202 L CB -0.593 41.506 42.059 0.067 0.000 0.900 202 L HN 0.298 nan 8.230 nan 0.000 0.442 203 F N 0.393 120.346 119.950 0.004 0.000 2.094 203 F HA 0.032 4.559 4.527 -0.000 0.000 0.291 203 F C 2.351 178.196 175.800 0.076 0.000 1.109 203 F CA 1.055 59.077 58.000 0.037 0.000 1.221 203 F CB -0.634 38.397 39.000 0.051 0.000 1.014 203 F HN -0.071 nan 8.300 nan 0.000 0.473 204 A N 0.952 123.251 122.820 -0.869 0.000 2.066 204 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 204 A C 2.267 179.612 177.584 -0.398 0.000 1.157 204 A CA 1.222 52.734 52.037 -0.875 0.000 0.670 204 A CB -1.360 17.272 19.000 -0.612 0.000 0.804 204 A HN 0.574 nan 8.150 nan 0.000 0.453 205 I N 0.256 120.646 120.570 -0.299 0.000 2.091 205 I HA -0.397 3.773 4.170 -0.000 0.000 0.240 205 I C 2.312 178.320 176.117 -0.181 0.000 1.046 205 I CA 1.751 62.919 61.300 -0.221 0.000 1.306 205 I CB -0.408 37.474 38.000 -0.197 0.000 1.018 205 I HN 0.384 nan 8.210 nan 0.000 0.404 206 N N -0.576 117.989 118.700 -0.225 0.000 2.270 206 N HA -0.142 4.598 4.740 -0.000 0.000 0.181 206 N C 1.841 177.289 175.510 -0.104 0.000 1.016 206 N CA 1.173 54.138 53.050 -0.142 0.000 0.870 206 N CB -0.090 38.247 38.487 -0.251 0.000 0.979 206 N HN 0.323 nan 8.380 nan 0.000 0.431 207 Y N 0.909 121.156 120.300 -0.089 0.000 2.070 207 Y HA -0.140 4.410 4.550 -0.000 0.000 0.279 207 Y C 2.698 178.577 175.900 -0.035 0.000 1.134 207 Y CA 1.721 59.769 58.100 -0.087 0.000 1.113 207 Y CB -0.809 37.554 38.460 -0.161 0.000 0.981 207 Y HN 0.132 nan 8.280 nan 0.000 0.487 208 T N -4.067 110.569 114.554 0.136 0.000 3.043 208 T HA 0.439 4.789 4.350 -0.000 0.000 0.272 208 T C 1.400 176.176 174.700 0.127 0.000 0.990 208 T CA 0.460 62.642 62.100 0.137 0.000 0.897 208 T CB 0.215 69.150 68.868 0.111 0.000 1.111 208 T HN 0.557 nan 8.240 nan 0.000 0.529 209 G N 1.334 110.147 108.800 0.022 0.000 2.175 209 G HA2 0.099 4.059 3.960 -0.000 0.000 0.244 209 G HA3 0.099 4.059 3.960 -0.000 0.000 0.244 209 G C 0.747 175.564 174.900 -0.138 0.000 0.982 209 G CA 0.437 45.500 45.100 -0.062 0.000 0.641 209 G HN 1.791 nan 8.290 nan 0.000 0.527 210 A N -0.809 121.926 122.820 -0.141 0.000 2.687 210 A HA 0.005 4.325 4.320 -0.000 0.000 0.299 210 A C 2.217 179.670 177.584 -0.219 0.000 1.497 210 A CA 2.101 53.992 52.037 -0.242 0.000 0.751 210 A CB -1.991 16.753 19.000 -0.427 0.000 1.048 210 A HN 2.343 nan 8.150 nan 0.000 0.464 211 S N 0.577 116.193 115.700 -0.140 0.000 2.359 211 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 211 S C 1.789 176.362 174.600 -0.046 0.000 1.035 211 S CA 2.342 60.443 58.200 -0.164 0.000 1.018 211 S CB -0.682 62.266 63.200 -0.419 0.000 0.876 211 S HN 2.222 nan 8.310 nan 0.000 0.448 212 M N 0.288 119.871 119.600 -0.029 0.000 2.276 212 M HA -0.229 4.251 4.480 -0.000 0.000 0.196 212 M C -0.391 175.927 176.300 0.030 0.000 0.355 212 M CA 1.520 56.820 55.300 0.000 0.000 0.399 212 M CB -2.152 30.431 32.600 -0.028 0.000 1.272 212 M HN 0.402 nan 8.290 nan 0.000 0.906 213 N N -0.953 117.749 118.700 0.003 0.000 3.507 213 N HA 0.237 4.977 4.740 -0.000 0.000 0.212 213 N C -2.578 172.871 175.510 -0.103 0.000 1.340 213 N CA -0.832 52.219 53.050 0.001 0.000 0.844 213 N CB 1.305 39.880 38.487 0.147 0.000 1.647 213 N HN -0.166 nan 8.380 nan 0.000 0.694 214 P HA -0.209 nan 4.420 nan 0.000 0.217 214 P C 1.176 178.295 177.300 -0.300 0.000 1.158 214 P CA 2.462 65.166 63.100 -0.659 0.000 0.887 214 P CB 0.343 31.312 31.700 -1.218 0.000 0.792 215 A N 0.147 122.879 122.820 -0.147 0.000 1.859 215 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 215 A C 2.423 180.089 177.584 0.136 0.000 1.198 215 A CA 2.336 54.411 52.037 0.063 0.000 0.629 215 A CB -1.351 17.699 19.000 0.084 0.000 0.830 215 A HN 0.078 nan 8.150 nan 0.000 0.446 216 R N -0.063 120.499 120.500 0.104 0.000 2.096 216 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 216 R C 2.304 178.631 176.300 0.044 0.000 1.127 216 R CA 2.225 58.349 56.100 0.040 0.000 0.968 216 R CB -0.880 29.469 30.300 0.082 0.000 0.861 216 R HN 0.477 nan 8.270 nan 0.000 0.440 217 S N -0.063 115.667 115.700 0.049 0.000 2.355 217 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 217 S C 1.780 176.556 174.600 0.293 0.000 1.031 217 S CA 1.022 59.255 58.200 0.055 0.000 0.993 217 S CB -0.494 62.617 63.200 -0.149 0.000 0.859 217 S HN 0.460 nan 8.310 nan 0.000 0.453 218 F N 2.418 122.509 119.950 0.234 0.000 2.126 218 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 218 F C 2.276 178.155 175.800 0.133 0.000 1.096 218 F CA 1.511 59.665 58.000 0.256 0.000 1.255 218 F CB -1.102 38.113 39.000 0.358 0.000 0.997 218 F HN 0.290 nan 8.300 nan 0.000 0.479 219 G N 0.073 108.925 108.800 0.088 0.000 2.469 219 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 219 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 219 G C -0.847 173.990 174.900 -0.105 0.000 1.150 219 G CA 0.953 46.019 45.100 -0.057 0.000 0.763 219 G HN 0.323 nan 8.290 nan 0.000 0.561 220 P HA 0.116 nan 4.420 nan 0.000 0.219 220 P C 2.200 179.475 177.300 -0.041 0.000 1.154 220 P CA 1.526 64.600 63.100 -0.044 0.000 0.826 220 P CB -0.056 31.641 31.700 -0.005 0.000 0.795 221 A N -0.050 122.769 122.820 -0.001 0.000 1.940 221 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 221 A C 2.171 179.777 177.584 0.035 0.000 1.176 221 A CA 2.315 54.410 52.037 0.096 0.000 0.631 221 A CB -1.909 17.151 19.000 0.099 0.000 0.814 221 A HN 0.128 nan 8.150 nan 0.000 0.446 222 V N -1.423 118.410 119.914 -0.135 0.000 2.358 222 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 222 V C 2.267 178.262 176.094 -0.164 0.000 1.047 222 V CA 1.821 64.030 62.300 -0.152 0.000 1.035 222 V CB -0.906 30.765 31.823 -0.254 0.000 0.658 222 V HN 0.482 nan 8.190 nan 0.000 0.452 223 I N -0.215 120.252 120.570 -0.171 0.000 2.617 223 I HA -0.126 4.044 4.170 -0.000 0.000 0.256 223 I C 2.481 178.477 176.117 -0.202 0.000 1.167 223 I CA 1.741 62.910 61.300 -0.218 0.000 1.469 223 I CB -0.080 37.775 38.000 -0.243 0.000 1.098 223 I HN 0.320 nan 8.210 nan 0.000 0.436 224 M N 0.130 119.651 119.600 -0.131 0.000 2.334 224 M HA 0.103 4.583 4.480 -0.000 0.000 0.266 224 M C 1.442 177.668 176.300 -0.123 0.000 1.082 224 M CA 1.614 56.855 55.300 -0.098 0.000 1.141 224 M CB 0.267 32.847 32.600 -0.033 0.000 1.380 224 M HN 0.261 nan 8.290 nan 0.000 0.440 225 G N 2.336 111.033 108.800 -0.171 0.000 2.136 225 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 225 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 225 G C -0.406 174.324 174.900 -0.284 0.000 0.989 225 G CA 0.391 45.336 45.100 -0.259 0.000 0.682 225 G HN 0.640 nan 8.290 nan 0.000 0.522 226 N N -0.323 118.270 118.700 -0.179 0.000 2.410 226 N HA 0.420 5.160 4.740 -0.000 0.000 0.287 226 N C -0.822 174.786 175.510 0.162 0.000 1.044 226 N CA -0.754 52.256 53.050 -0.066 0.000 0.881 226 N CB 0.956 39.458 38.487 0.024 0.000 1.405 226 N HN 0.094 nan 8.380 nan 0.000 0.490 227 W N 2.543 123.898 121.300 0.092 0.000 1.993 227 W HA 0.231 4.891 4.660 -0.000 0.000 0.288 227 W C 0.388 177.051 176.519 0.240 0.000 0.844 227 W CA -0.803 56.651 57.345 0.182 0.000 2.039 227 W CB -0.568 28.998 29.460 0.177 0.000 2.270 227 W HN 0.549 nan 8.180 nan 0.000 0.389 228 E N 2.303 122.742 120.200 0.399 0.000 2.341 228 E HA -0.067 4.283 4.350 -0.000 0.000 0.256 228 E C 0.853 177.636 176.600 0.305 0.000 1.125 228 E CA 0.465 57.047 56.400 0.302 0.000 0.939 228 E CB -0.339 29.495 29.700 0.222 0.000 0.991 228 E HN 0.413 nan 8.360 nan 0.000 0.458 229 N N 2.558 121.445 118.700 0.311 0.000 2.688 229 N HA -0.337 4.403 4.740 -0.000 0.000 0.258 229 N C -0.069 175.423 175.510 -0.030 0.000 1.016 229 N CA 1.310 54.453 53.050 0.155 0.000 0.747 229 N CB -1.579 36.867 38.487 -0.068 0.000 0.895 229 N HN 0.665 nan 8.380 nan 0.000 0.543 230 H N 0.436 119.640 119.070 0.224 0.000 2.389 230 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 230 H C 1.658 177.105 175.328 0.199 0.000 1.081 230 H CA 2.297 58.512 56.048 0.277 0.000 1.345 230 H CB -0.108 29.780 29.762 0.211 0.000 1.393 230 H HN 0.689 nan 8.280 nan 0.000 0.520 231 W N 0.381 121.773 121.300 0.152 0.000 2.313 231 W HA -0.220 4.440 4.660 -0.000 0.000 0.293 231 W C 1.503 178.043 176.519 0.035 0.000 1.216 231 W CA 0.726 58.123 57.345 0.087 0.000 1.223 231 W CB -1.427 28.046 29.460 0.023 0.000 1.138 231 W HN 0.252 nan 8.180 nan 0.000 0.535 232 I N 0.463 120.287 120.570 -1.243 0.000 2.264 232 I HA -0.350 3.820 4.170 -0.000 0.000 0.248 232 I C 2.394 178.027 176.117 -0.807 0.000 1.111 232 I CA 1.751 62.266 61.300 -1.308 0.000 1.382 232 I CB -0.481 36.633 38.000 -1.476 0.000 1.060 232 I HN -0.147 nan 8.210 nan 0.000 0.418 233 Y N -1.293 118.814 120.300 -0.322 0.000 2.395 233 Y HA -0.169 4.381 4.550 -0.000 0.000 0.293 233 Y C 1.879 177.604 175.900 -0.292 0.000 1.123 233 Y CA 0.850 58.756 58.100 -0.323 0.000 1.227 233 Y CB -0.604 37.569 38.460 -0.478 0.000 1.012 233 Y HN 0.176 nan 8.280 nan 0.000 0.552 234 W N -0.895 120.339 121.300 -0.110 0.000 2.525 234 W HA -0.004 4.656 4.660 -0.000 0.000 0.288 234 W C 2.517 179.040 176.519 0.006 0.000 1.200 234 W CA 1.485 58.816 57.345 -0.023 0.000 1.349 234 W CB -0.992 28.469 29.460 0.001 0.000 1.102 234 W HN -0.110 nan 8.180 nan 0.000 0.558 235 V N -0.812 119.250 119.914 0.246 0.000 2.237 235 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 235 V C 2.034 178.178 176.094 0.083 0.000 1.046 235 V CA 2.297 64.713 62.300 0.193 0.000 1.007 235 V CB -1.716 30.287 31.823 0.300 0.000 0.638 235 V HN 0.153 nan 8.190 nan 0.000 0.445 236 G N 1.049 109.842 108.800 -0.012 0.000 2.575 236 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 236 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 236 G C 0.026 174.931 174.900 0.010 0.000 1.262 236 G CA 1.361 46.445 45.100 -0.026 0.000 0.807 236 G HN 0.561 nan 8.290 nan 0.000 0.567 237 P HA -0.100 nan 4.420 nan 0.000 0.217 237 P C 1.847 179.163 177.300 0.025 0.000 1.151 237 P CA 0.971 64.076 63.100 0.008 0.000 0.849 237 P CB -0.055 31.625 31.700 -0.034 0.000 0.787 238 I N -1.703 118.891 120.570 0.039 0.000 2.233 238 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 238 I C 2.281 178.435 176.117 0.061 0.000 1.093 238 I CA 1.237 62.576 61.300 0.065 0.000 1.380 238 I CB -0.413 37.655 38.000 0.113 0.000 1.067 238 I HN -0.117 nan 8.210 nan 0.000 0.413 239 I N 0.609 121.217 120.570 0.064 0.000 2.252 239 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 239 I C 2.616 178.776 176.117 0.072 0.000 1.102 239 I CA 1.627 62.962 61.300 0.059 0.000 1.385 239 I CB -0.969 37.064 38.000 0.055 0.000 1.064 239 I HN 0.274 nan 8.210 nan 0.000 0.414 240 G N 0.481 109.332 108.800 0.085 0.000 2.470 240 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 240 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 240 G C 1.803 176.774 174.900 0.117 0.000 1.121 240 G CA 0.853 46.047 45.100 0.157 0.000 0.766 240 G HN 0.496 nan 8.290 nan 0.000 0.553 241 A N 0.591 123.435 122.820 0.041 0.000 1.872 241 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 241 A C 2.710 180.235 177.584 -0.100 0.000 1.187 241 A CA 2.169 54.190 52.037 -0.027 0.000 0.614 241 A CB -0.809 18.206 19.000 0.025 0.000 0.826 241 A HN 0.785 nan 8.150 nan 0.000 0.442 242 V N -1.600 118.293 119.914 -0.036 0.000 2.261 242 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 242 V C 2.201 178.226 176.094 -0.115 0.000 1.047 242 V CA 1.666 63.931 62.300 -0.060 0.000 1.015 242 V CB -1.207 30.608 31.823 -0.013 0.000 0.642 242 V HN 0.317 nan 8.190 nan 0.000 0.446 243 L N 1.000 122.205 121.223 -0.030 0.000 2.042 243 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 243 L C 3.016 179.827 176.870 -0.099 0.000 1.076 243 L CA 2.613 57.467 54.840 0.022 0.000 0.749 243 L CB -2.098 40.099 42.059 0.229 0.000 0.893 243 L HN 0.510 nan 8.230 nan 0.000 0.432 244 A N 0.100 122.633 122.820 -0.478 0.000 1.873 244 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 244 A C 2.470 179.615 177.584 -0.732 0.000 1.186 244 A CA 1.615 52.981 52.037 -1.119 0.000 0.616 244 A CB -1.150 16.921 19.000 -1.549 0.000 0.823 244 A HN 0.420 nan 8.150 nan 0.000 0.442 245 G N -0.653 107.629 108.800 -0.862 0.000 2.432 245 G HA2 0.035 3.995 3.960 -0.000 0.000 0.219 245 G HA3 0.035 3.995 3.960 -0.000 0.000 0.219 245 G C 1.660 176.381 174.900 -0.300 0.000 1.135 245 G CA 1.491 45.979 45.100 -1.020 0.000 0.767 245 G HN 0.757 nan 8.290 nan 0.000 0.550 246 A N 0.661 123.336 122.820 -0.241 0.000 1.832 246 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 246 A C 2.302 179.808 177.584 -0.130 0.000 1.204 246 A CA 1.351 53.256 52.037 -0.220 0.000 0.606 246 A CB -0.616 18.134 19.000 -0.418 0.000 0.849 246 A HN 0.234 nan 8.150 nan 0.000 0.445 247 L N -1.433 119.704 121.223 -0.143 0.000 2.089 247 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 247 L C 2.395 179.278 176.870 0.021 0.000 1.079 247 L CA 1.968 56.706 54.840 -0.171 0.000 0.758 247 L CB -1.228 40.746 42.059 -0.141 0.000 0.891 247 L HN 0.596 nan 8.230 nan 0.000 0.433 248 Y N 0.443 120.777 120.300 0.056 0.000 2.163 248 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 248 Y C 2.522 178.527 175.900 0.176 0.000 1.136 248 Y CA 1.557 59.761 58.100 0.174 0.000 1.147 248 Y CB -0.055 38.303 38.460 -0.171 0.000 0.987 248 Y HN 0.232 nan 8.280 nan 0.000 0.509 249 E N -0.540 119.780 120.200 0.200 0.000 2.015 249 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 249 E C 1.792 178.502 176.600 0.184 0.000 0.991 249 E CA 1.417 57.911 56.400 0.158 0.000 0.802 249 E CB -1.066 28.814 29.700 0.301 0.000 0.759 249 E HN 0.413 nan 8.360 nan 0.000 0.447 250 Y N 1.093 121.377 120.300 -0.025 0.000 3.109 250 Y HA -0.090 4.460 4.550 -0.000 0.000 0.211 250 Y C 2.574 178.449 175.900 -0.041 0.000 0.890 250 Y CA -0.044 58.034 58.100 -0.036 0.000 0.914 250 Y CB -1.245 37.187 38.460 -0.047 0.000 1.096 250 Y HN -0.266 nan 8.280 nan 0.000 0.495 251 V N 0.127 120.114 119.914 0.121 0.000 2.592 251 V HA -0.348 3.772 4.120 -0.000 0.000 0.262 251 V C 1.797 177.963 176.094 0.121 0.000 1.108 251 V CA 2.089 64.385 62.300 -0.008 0.000 1.121 251 V CB -0.969 30.731 31.823 -0.205 0.000 0.689 251 V HN 0.489 nan 8.190 nan 0.000 0.479 252 F N -2.579 117.455 119.950 0.140 0.000 2.602 252 F HA 0.226 4.753 4.527 -0.000 0.000 0.284 252 F C 0.939 176.747 175.800 0.013 0.000 1.111 252 F CA -0.124 57.953 58.000 0.128 0.000 1.405 252 F CB 0.624 39.797 39.000 0.288 0.000 1.121 252 F HN 0.089 nan 8.300 nan 0.000 0.603 253 C N 1.337 120.696 119.300 0.099 0.000 3.078 253 C HA 0.358 4.818 4.460 -0.000 0.000 0.320 253 C C -2.204 172.737 174.990 -0.082 0.000 1.039 253 C CA -1.487 57.487 59.018 -0.074 0.000 1.386 253 C CB 0.307 27.844 27.740 -0.339 0.000 1.836 253 C HN 0.025 nan 8.230 nan 0.000 0.514 254 P HA 0.000 nan 4.420 nan 0.000 0.216 254 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 254 P CB 0.000 31.685 31.700 -0.025 0.000 0.726