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 2e2k_1_D DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY SXQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG YDNVFYYFGX GQICNFDGTT LVQGHXNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR XXXXXXGGEH DAGXTXIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 13 G C 0.000 175.025 174.900 0.208 0.000 0.946 13 G CA 0.000 45.243 45.100 0.239 0.000 0.502 14 F N -1.156 118.737 119.950 -0.094 0.000 2.685 14 F HA 0.889 5.415 4.527 -0.001 0.000 0.315 14 F C -1.553 174.150 175.800 -0.161 0.000 1.126 14 F CA -1.457 56.479 58.000 -0.106 0.000 0.950 14 F CB 1.771 40.696 39.000 -0.125 0.000 1.360 14 F HN 0.609 nan 8.300 nan 0.000 0.469 15 L N 2.626 123.821 121.223 -0.048 0.000 2.317 15 L HA 0.821 5.161 4.340 -0.001 0.000 0.281 15 L C -1.355 175.489 176.870 -0.043 0.000 1.024 15 L CA -0.786 53.956 54.840 -0.164 0.000 0.810 15 L CB 1.587 43.626 42.059 -0.033 0.000 1.240 15 L HN 0.766 nan 8.230 nan 0.000 0.427 16 V N 4.596 124.392 119.914 -0.197 0.000 2.815 16 V HA 0.963 5.082 4.120 -0.001 0.000 0.314 16 V C -0.612 175.381 176.094 -0.168 0.000 1.064 16 V CA -0.034 62.214 62.300 -0.086 0.000 0.952 16 V CB 1.900 33.661 31.823 -0.102 0.000 1.020 16 V HN 1.082 nan 8.190 nan 0.000 0.439 17 A N 4.214 126.932 122.820 -0.169 0.000 2.381 17 A HA 0.939 5.259 4.320 -0.001 0.000 0.299 17 A C -0.662 176.775 177.584 -0.244 0.000 1.049 17 A CA -0.082 51.802 52.037 -0.255 0.000 0.715 17 A CB 1.644 20.458 19.000 -0.310 0.000 1.222 17 A HN 1.725 nan 8.150 nan 0.000 0.428 18 A N 3.009 125.695 122.820 -0.224 0.000 2.319 18 A HA 0.681 5.000 4.320 -0.001 0.000 0.310 18 A C -0.637 176.829 177.584 -0.196 0.000 1.152 18 A CA -0.418 51.495 52.037 -0.208 0.000 0.783 18 A CB 0.407 19.337 19.000 -0.115 0.000 1.184 18 A HN 0.666 nan 8.150 nan 0.000 0.474 19 I N 2.455 122.860 120.570 -0.274 0.000 2.307 19 I HA 0.174 4.343 4.170 -0.001 0.000 0.289 19 I C 0.365 176.456 176.117 -0.043 0.000 1.021 19 I CA 0.008 61.211 61.300 -0.162 0.000 1.224 19 I CB 0.825 38.654 38.000 -0.286 0.000 1.376 19 I HN 0.742 nan 8.210 nan 0.000 0.470 20 Q N 4.967 124.763 119.800 -0.008 0.000 3.107 20 Q HA 0.080 4.419 4.340 -0.001 0.000 0.268 20 Q C -0.244 175.716 176.000 -0.068 0.000 1.382 20 Q CA -0.152 55.639 55.803 -0.020 0.000 0.927 20 Q CB -0.363 28.356 28.738 -0.032 0.000 1.755 20 Q HN 0.441 nan 8.270 nan 0.000 0.545 21 F N 3.725 123.560 119.950 -0.192 0.000 2.607 21 F HA 0.059 4.585 4.527 -0.001 0.000 0.374 21 F C -1.917 173.609 175.800 -0.457 0.000 1.104 21 F CA -1.880 55.911 58.000 -0.349 0.000 1.296 21 F CB 0.630 39.575 39.000 -0.090 0.000 1.085 21 F HN 0.256 nan 8.300 nan 0.000 0.584 22 P HA 0.157 nan 4.420 nan 0.000 0.290 22 P C -1.175 175.670 177.300 -0.757 0.000 1.276 22 P CA -0.278 62.233 63.100 -0.981 0.000 0.808 22 P CB 1.893 32.774 31.700 -1.364 0.000 0.966 23 V N 6.153 125.935 119.914 -0.220 0.000 2.328 23 V HA 0.322 4.442 4.120 -0.001 0.000 0.278 23 V C -2.126 174.044 176.094 0.127 0.000 1.021 23 V CA -2.679 59.631 62.300 0.016 0.000 0.838 23 V CB 1.155 33.100 31.823 0.202 0.000 0.999 23 V HN 0.476 nan 8.190 nan 0.000 0.447 24 P HA 0.180 nan 4.420 nan 0.000 0.285 24 P C -0.625 176.827 177.300 0.254 0.000 1.282 24 P CA -0.206 63.075 63.100 0.302 0.000 0.778 24 P CB 0.503 32.293 31.700 0.151 0.000 1.222 25 I N -0.804 119.901 120.570 0.225 0.000 2.440 25 I HA 0.143 4.312 4.170 -0.001 0.000 0.294 25 I C -0.281 175.942 176.117 0.176 0.000 0.995 25 I CA -0.072 61.339 61.300 0.186 0.000 1.306 25 I CB 0.667 38.758 38.000 0.151 0.000 1.407 25 I HN -0.075 nan 8.210 nan 0.000 0.501 26 V N 6.549 126.582 119.914 0.198 0.000 2.357 26 V HA 0.414 4.534 4.120 -0.001 0.000 0.284 26 V C 0.425 176.706 176.094 0.311 0.000 1.018 26 V CA -0.525 61.897 62.300 0.204 0.000 0.841 26 V CB 1.150 33.090 31.823 0.196 0.000 0.991 26 V HN 0.727 nan 8.190 nan 0.000 0.437 27 N N 2.180 121.024 118.700 0.239 0.000 2.181 27 N HA 0.138 4.877 4.740 -0.001 0.000 0.207 27 N C 0.339 176.026 175.510 0.294 0.000 1.182 27 N CA 0.374 53.598 53.050 0.289 0.000 0.893 27 N CB 1.355 39.943 38.487 0.169 0.000 1.032 27 N HN 0.786 nan 8.380 nan 0.000 0.513 28 S N -1.118 114.648 115.700 0.110 0.000 2.636 28 S HA 0.396 4.865 4.470 -0.001 0.000 0.268 28 S C 0.466 174.932 174.600 -0.222 0.000 1.159 28 S CA -0.678 57.532 58.200 0.016 0.000 0.815 28 S CB 2.586 65.818 63.200 0.053 0.000 1.130 28 S HN -0.097 nan 8.310 nan 0.000 0.471 29 R N 1.333 121.735 120.500 -0.164 0.000 2.096 29 R HA 0.072 4.411 4.340 -0.001 0.000 0.235 29 R C 1.997 178.194 176.300 -0.172 0.000 1.127 29 R CA 2.212 58.196 56.100 -0.193 0.000 0.968 29 R CB -0.843 29.395 30.300 -0.104 0.000 0.861 29 R HN 0.764 nan 8.270 nan 0.000 0.440 30 K N -0.013 120.309 120.400 -0.131 0.000 2.063 30 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 30 K C 1.223 177.696 176.600 -0.211 0.000 1.048 30 K CA 2.065 58.240 56.287 -0.186 0.000 0.928 30 K CB -0.167 32.281 32.500 -0.085 0.000 0.713 30 K HN 0.190 nan 8.250 nan 0.000 0.442 31 D N 0.567 120.950 120.400 -0.029 0.000 2.144 31 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 31 D C 1.895 178.211 176.300 0.026 0.000 0.984 31 D CA 1.111 55.170 54.000 0.097 0.000 0.834 31 D CB -0.100 40.753 40.800 0.088 0.000 0.955 31 D HN 0.317 nan 8.370 nan 0.000 0.465 32 I N 1.083 121.592 120.570 -0.101 0.000 2.226 32 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 32 I C 1.884 177.952 176.117 -0.082 0.000 1.100 32 I CA 0.988 62.229 61.300 -0.098 0.000 1.374 32 I CB -0.128 37.758 38.000 -0.190 0.000 1.057 32 I HN -0.128 nan 8.210 nan 0.000 0.413 33 D N -0.001 120.307 120.400 -0.153 0.000 2.144 33 D HA -0.190 4.449 4.640 -0.001 0.000 0.199 33 D C 2.120 178.351 176.300 -0.114 0.000 0.984 33 D CA 1.303 55.194 54.000 -0.181 0.000 0.834 33 D CB -0.325 40.319 40.800 -0.260 0.000 0.955 33 D HN 0.396 nan 8.370 nan 0.000 0.465 34 H N 0.768 119.841 119.070 0.005 0.000 2.387 34 H HA -0.017 4.539 4.556 -0.001 0.000 0.299 34 H C 1.887 177.268 175.328 0.087 0.000 1.090 34 H CA 0.814 56.889 56.048 0.045 0.000 1.332 34 H CB -0.147 29.648 29.762 0.055 0.000 1.386 34 H HN 0.163 nan 8.280 nan 0.000 0.516 35 N N 0.813 119.636 118.700 0.205 0.000 2.120 35 N HA -0.106 4.634 4.740 -0.001 0.000 0.188 35 N C 2.247 177.840 175.510 0.138 0.000 1.024 35 N CA 0.717 53.893 53.050 0.210 0.000 0.852 35 N CB -0.376 38.214 38.487 0.172 0.000 1.003 35 N HN 0.336 nan 8.380 nan 0.000 0.424 36 I N 1.558 122.158 120.570 0.050 0.000 2.179 36 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 36 I C 2.127 178.252 176.117 0.015 0.000 1.088 36 I CA 1.123 62.410 61.300 -0.023 0.000 1.357 36 I CB -0.134 37.737 38.000 -0.215 0.000 1.051 36 I HN 0.034 nan 8.210 nan 0.000 0.409 37 E N 0.172 120.397 120.200 0.041 0.000 2.110 37 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 37 E C 2.269 178.964 176.600 0.158 0.000 0.988 37 E CA 1.354 57.805 56.400 0.084 0.000 0.804 37 E CB -0.410 29.348 29.700 0.096 0.000 0.745 37 E HN 0.358 nan 8.360 nan 0.000 0.458 38 S N 0.582 116.416 115.700 0.223 0.000 2.356 38 S HA -0.121 4.348 4.470 -0.001 0.000 0.223 38 S C 2.123 176.945 174.600 0.369 0.000 1.032 38 S CA 0.871 59.282 58.200 0.351 0.000 1.005 38 S CB -0.216 63.281 63.200 0.495 0.000 0.867 38 S HN 0.177 nan 8.310 nan 0.000 0.449 39 I N 1.121 121.779 120.570 0.148 0.000 2.208 39 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 39 I C 2.210 178.281 176.117 -0.077 0.000 1.097 39 I CA 1.395 62.543 61.300 -0.253 0.000 1.363 39 I CB -0.374 37.224 38.000 -0.670 0.000 1.051 39 I HN 0.354 nan 8.210 nan 0.000 0.413 40 I N 0.293 120.895 120.570 0.055 0.000 2.179 40 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 40 I C 2.717 178.935 176.117 0.169 0.000 1.088 40 I CA 1.374 62.725 61.300 0.085 0.000 1.357 40 I CB -0.396 37.664 38.000 0.101 0.000 1.051 40 I HN 0.152 nan 8.210 nan 0.000 0.409 41 R N 0.121 120.762 120.500 0.236 0.000 2.096 41 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 41 R C 2.255 178.717 176.300 0.270 0.000 1.127 41 R CA 1.958 58.217 56.100 0.264 0.000 0.968 41 R CB -0.737 29.684 30.300 0.203 0.000 0.861 41 R HN 0.380 nan 8.270 nan 0.000 0.440 42 T N 1.689 116.446 114.554 0.338 0.000 2.821 42 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 42 T C 1.788 176.729 174.700 0.401 0.000 1.046 42 T CA 0.835 63.194 62.100 0.431 0.000 1.139 42 T CB -0.159 69.176 68.868 0.779 0.000 0.871 42 T HN 0.087 nan 8.240 nan 0.000 0.454 43 L N 0.761 122.216 121.223 0.387 0.000 2.017 43 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 43 L C 2.499 179.435 176.870 0.111 0.000 1.073 43 L CA 1.814 56.812 54.840 0.264 0.000 0.745 43 L CB -0.509 41.644 42.059 0.156 0.000 0.894 43 L HN 0.293 nan 8.230 nan 0.000 0.432 44 H N -0.770 118.419 119.070 0.198 0.000 2.423 44 H HA 0.050 4.605 4.556 -0.001 0.000 0.297 44 H C 2.116 177.519 175.328 0.126 0.000 1.075 44 H CA 1.237 57.369 56.048 0.140 0.000 1.342 44 H CB -0.250 29.577 29.762 0.108 0.000 1.395 44 H HN 0.517 nan 8.280 nan 0.000 0.530 45 A N 0.261 123.228 122.820 0.245 0.000 1.970 45 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 45 A C 2.526 180.214 177.584 0.173 0.000 1.170 45 A CA 1.517 53.656 52.037 0.170 0.000 0.645 45 A CB -0.516 18.562 19.000 0.129 0.000 0.816 45 A HN 0.319 nan 8.150 nan 0.000 0.447 46 T N -0.248 114.426 114.554 0.200 0.000 2.857 46 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 46 T C 2.040 176.889 174.700 0.247 0.000 1.048 46 T CA 1.683 63.921 62.100 0.229 0.000 1.139 46 T CB -0.109 68.839 68.868 0.134 0.000 0.874 46 T HN 0.474 nan 8.240 nan 0.000 0.455 47 K N 2.076 122.589 120.400 0.188 0.000 2.057 47 K HA 0.104 4.424 4.320 -0.001 0.000 0.207 47 K C 2.214 178.907 176.600 0.154 0.000 1.049 47 K CA 1.452 57.842 56.287 0.171 0.000 0.931 47 K CB -0.762 31.835 32.500 0.162 0.000 0.714 47 K HN 0.237 nan 8.250 nan 0.000 0.440 48 A N -0.134 122.769 122.820 0.140 0.000 1.902 48 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 48 A C 2.420 180.028 177.584 0.041 0.000 1.181 48 A CA 1.842 53.931 52.037 0.087 0.000 0.623 48 A CB -1.255 17.792 19.000 0.078 0.000 0.818 48 A HN 0.477 nan 8.150 nan 0.000 0.443 49 G N -2.324 106.501 108.800 0.043 0.000 2.430 49 G HA2 0.083 4.043 3.960 -0.001 0.000 0.216 49 G HA3 0.083 4.043 3.960 -0.001 0.000 0.216 49 G C 0.345 175.045 174.900 -0.333 0.000 1.146 49 G CA 0.554 45.575 45.100 -0.132 0.000 0.793 49 G HN 0.509 nan 8.290 nan 0.000 0.537 50 Y N 0.611 120.930 120.300 0.032 0.000 2.748 50 Y HA 0.311 4.861 4.550 -0.001 0.000 0.359 50 Y C -1.586 174.336 175.900 0.037 0.000 1.030 50 Y CA -2.177 55.939 58.100 0.028 0.000 1.169 50 Y CB 1.998 40.469 38.460 0.020 0.000 1.127 50 Y HN 0.027 nan 8.280 nan 0.000 0.644 51 P HA -0.102 nan 4.420 nan 0.000 0.225 51 P C 1.329 178.692 177.300 0.104 0.000 1.148 51 P CA 1.216 64.374 63.100 0.097 0.000 0.779 51 P CB 0.372 32.106 31.700 0.057 0.000 0.780 52 G N -0.253 108.618 108.800 0.118 0.000 3.042 52 G HA2 0.075 4.035 3.960 -0.001 0.000 0.212 52 G HA3 0.075 4.035 3.960 -0.001 0.000 0.212 52 G C 0.286 175.256 174.900 0.116 0.000 1.166 52 G CA -0.036 45.128 45.100 0.107 0.000 0.767 52 G HN 0.254 nan 8.290 nan 0.000 0.546 53 V N 0.362 120.354 119.914 0.130 0.000 2.614 53 V HA 0.298 4.417 4.120 -0.001 0.000 0.291 53 V C 0.561 176.728 176.094 0.122 0.000 1.049 53 V CA 0.151 62.516 62.300 0.108 0.000 1.038 53 V CB 1.385 33.252 31.823 0.073 0.000 0.980 53 V HN 0.463 nan 8.190 nan 0.000 0.481 54 E N 4.443 124.732 120.200 0.148 0.000 2.572 54 E HA 0.247 4.596 4.350 -0.001 0.000 0.220 54 E C -0.911 175.773 176.600 0.141 0.000 0.945 54 E CA -0.204 56.292 56.400 0.160 0.000 1.070 54 E CB 1.278 31.067 29.700 0.149 0.000 1.090 54 E HN 0.425 nan 8.360 nan 0.000 0.506 55 L N 1.681 122.964 121.223 0.100 0.000 2.491 55 L HA 0.449 4.788 4.340 -0.001 0.000 0.267 55 L C -1.640 175.213 176.870 -0.028 0.000 0.971 55 L CA -0.417 54.441 54.840 0.030 0.000 0.857 55 L CB 1.270 43.321 42.059 -0.013 0.000 1.226 55 L HN -0.095 nan 8.230 nan 0.000 0.408 56 I N 6.074 126.599 120.570 -0.074 0.000 2.362 56 I HA 0.465 4.635 4.170 -0.001 0.000 0.289 56 I C -0.517 175.415 176.117 -0.309 0.000 0.994 56 I CA -0.412 60.776 61.300 -0.186 0.000 1.158 56 I CB 1.582 39.507 38.000 -0.125 0.000 1.315 56 I HN 0.457 nan 8.210 nan 0.000 0.451 57 I N 6.076 126.407 120.570 -0.399 0.000 2.378 57 I HA 0.416 4.586 4.170 -0.001 0.000 0.291 57 I C -0.811 174.988 176.117 -0.529 0.000 0.992 57 I CA -0.410 60.666 61.300 -0.373 0.000 1.154 57 I CB 1.335 39.196 38.000 -0.232 0.000 1.315 57 I HN 0.328 nan 8.210 nan 0.000 0.448 58 F N 6.498 126.248 119.950 -0.333 0.000 2.492 58 F HA 0.551 5.078 4.527 -0.001 0.000 0.327 58 F C -2.166 173.509 175.800 -0.208 0.000 1.079 58 F CA -2.190 55.643 58.000 -0.279 0.000 0.967 58 F CB 1.370 40.129 39.000 -0.402 0.000 1.169 58 F HN 0.212 nan 8.300 nan 0.000 0.472 59 P HA 0.079 nan 4.420 nan 0.000 0.276 59 P C -0.802 176.488 177.300 -0.017 0.000 1.261 59 P CA -0.668 62.439 63.100 0.011 0.000 0.800 59 P CB 0.519 32.247 31.700 0.046 0.000 1.066 60 E N 0.119 120.277 120.200 -0.070 0.000 2.442 60 E HA -0.105 4.244 4.350 -0.001 0.000 0.262 60 E C -0.430 176.140 176.600 -0.050 0.000 1.004 60 E CA 0.176 56.454 56.400 -0.203 0.000 0.928 60 E CB -0.179 29.316 29.700 -0.343 0.000 0.937 60 E HN 0.392 nan 8.360 nan 0.000 0.446 61 Y N 0.474 120.798 120.300 0.039 0.000 4.907 61 Y HA -0.324 4.226 4.550 -0.001 0.000 0.246 61 Y C 1.722 177.691 175.900 0.116 0.000 0.968 61 Y CA 0.999 59.163 58.100 0.108 0.000 1.961 61 Y CB -2.512 36.058 38.460 0.183 0.000 1.487 61 Y HN 0.604 nan 8.280 nan 0.000 0.575 62 S N -2.606 113.192 115.700 0.163 0.000 2.447 62 S HA -0.140 4.330 4.470 -0.001 0.000 0.233 62 S C 1.693 176.331 174.600 0.063 0.000 1.006 62 S CA 1.494 59.753 58.200 0.099 0.000 0.957 62 S CB -0.248 62.837 63.200 -0.192 0.000 0.773 62 S HN 0.537 nan 8.310 nan 0.000 0.507 63 T N 1.368 115.968 114.554 0.077 0.000 2.976 63 T HA 0.153 4.502 4.350 -0.001 0.000 0.257 63 T C 1.669 176.442 174.700 0.122 0.000 1.051 63 T CA 0.926 63.083 62.100 0.095 0.000 1.141 63 T CB -0.090 68.846 68.868 0.114 0.000 0.881 63 T HN 0.466 nan 8.240 nan 0.000 0.461 64 Q N -0.592 119.323 119.800 0.192 0.000 2.245 64 Q HA 0.440 4.779 4.340 -0.001 0.000 0.250 64 Q C 0.992 177.184 176.000 0.319 0.000 0.830 64 Q CA 0.194 56.128 55.803 0.219 0.000 0.950 64 Q CB 1.416 30.318 28.738 0.273 0.000 1.124 64 Q HN 0.499 nan 8.270 nan 0.000 0.502 65 G N 0.857 109.869 108.800 0.354 0.000 2.693 65 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.226 65 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.226 65 G C -0.683 174.353 174.900 0.226 0.000 1.354 65 G CA -0.510 44.769 45.100 0.298 0.000 0.873 65 G HN 0.113 nan 8.290 nan 0.000 0.562 66 L N 0.724 121.965 121.223 0.031 0.000 2.960 66 L HA 0.375 4.714 4.340 -0.001 0.000 0.274 66 L C 0.424 177.014 176.870 -0.467 0.000 1.327 66 L CA -0.453 54.218 54.840 -0.283 0.000 0.860 66 L CB 1.016 42.789 42.059 -0.476 0.000 1.239 66 L HN 0.525 nan 8.230 nan 0.000 0.551 67 N N 0.838 119.412 118.700 -0.209 0.000 2.466 67 N HA -0.005 4.734 4.740 -0.001 0.000 0.263 67 N C 1.399 176.472 175.510 -0.728 0.000 1.178 67 N CA 0.358 53.217 53.050 -0.319 0.000 0.983 67 N CB 0.967 39.430 38.487 -0.039 0.000 1.331 67 N HN 0.459 nan 8.380 nan 0.000 0.500 68 T N -0.103 113.817 114.554 -1.057 0.000 3.051 68 T HA -0.042 4.307 4.350 -0.001 0.000 0.269 68 T C 1.566 175.893 174.700 -0.621 0.000 1.127 68 T CA 0.873 62.129 62.100 -1.406 0.000 1.107 68 T CB 0.032 68.293 68.868 -1.012 0.000 0.898 68 T HN 0.328 nan 8.240 nan 0.000 0.517 69 A N 1.654 124.218 122.820 -0.427 0.000 2.016 69 A HA 0.214 4.533 4.320 -0.001 0.000 0.217 69 A C 2.148 179.604 177.584 -0.213 0.000 1.162 69 A CA 0.648 52.537 52.037 -0.246 0.000 0.662 69 A CB -0.077 18.803 19.000 -0.200 0.000 0.812 69 A HN 0.550 nan 8.150 nan 0.000 0.450 70 K N -1.394 118.797 120.400 -0.349 0.000 2.517 70 K HA 0.064 4.384 4.320 -0.001 0.000 0.210 70 K C 0.963 177.238 176.600 -0.542 0.000 1.166 70 K CA 0.100 56.062 56.287 -0.543 0.000 1.030 70 K CB 0.312 32.215 32.500 -0.996 0.000 0.974 70 K HN 0.719 nan 8.250 nan 0.000 0.585 71 W N 0.746 121.803 121.300 -0.405 0.000 2.961 71 W HA 0.103 4.763 4.660 -0.001 0.000 0.240 71 W C 0.431 177.012 176.519 0.103 0.000 1.305 71 W CA 0.070 57.391 57.345 -0.040 0.000 1.465 71 W CB -0.888 28.672 29.460 0.168 0.000 1.135 71 W HN -0.087 nan 8.180 nan 0.000 0.688 72 L N 1.832 123.176 121.223 0.203 0.000 2.640 72 L HA 0.141 4.481 4.340 -0.001 0.000 0.230 72 L C 1.420 178.329 176.870 0.065 0.000 1.123 72 L CA 0.198 55.055 54.840 0.028 0.000 0.900 72 L CB -0.374 41.641 42.059 -0.073 0.000 1.146 72 L HN -0.102 nan 8.230 nan 0.000 0.484 73 S N -1.261 114.487 115.700 0.080 0.000 2.592 73 S HA 0.107 4.576 4.470 -0.001 0.000 0.271 73 S C 1.069 175.766 174.600 0.163 0.000 1.326 73 S CA -0.647 57.605 58.200 0.087 0.000 1.024 73 S CB 1.254 64.478 63.200 0.040 0.000 0.921 73 S HN 0.079 nan 8.310 nan 0.000 0.527 74 E N 1.070 121.343 120.200 0.122 0.000 2.204 74 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 74 E C 1.756 178.446 176.600 0.150 0.000 0.990 74 E CA 1.167 57.635 56.400 0.113 0.000 0.821 74 E CB -0.236 29.506 29.700 0.069 0.000 0.750 74 E HN 0.948 nan 8.360 nan 0.000 0.477 75 E N -0.558 119.768 120.200 0.210 0.000 2.153 75 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 75 E C 1.132 177.883 176.600 0.252 0.000 0.988 75 E CA 0.679 57.215 56.400 0.227 0.000 0.811 75 E CB -0.001 29.876 29.700 0.296 0.000 0.746 75 E HN 0.124 nan 8.360 nan 0.000 0.466 76 F N 0.351 120.358 119.950 0.095 0.000 2.765 76 F HA 0.252 4.778 4.527 -0.002 0.000 0.302 76 F C 0.343 176.216 175.800 0.122 0.000 1.111 76 F CA 0.273 58.350 58.000 0.129 0.000 1.359 76 F CB 0.360 39.480 39.000 0.200 0.000 1.097 76 F HN -0.100 nan 8.300 nan 0.000 0.577 77 L N 0.678 122.038 121.223 0.228 0.000 2.334 77 L HA 0.548 4.888 4.340 -0.001 0.000 0.276 77 L C -0.521 176.387 176.870 0.063 0.000 1.014 77 L CA -0.690 54.235 54.840 0.141 0.000 0.815 77 L CB 1.949 44.086 42.059 0.130 0.000 1.268 77 L HN -0.205 nan 8.230 nan 0.000 0.428 78 L N 0.567 121.809 121.223 0.030 0.000 2.301 78 L HA 0.571 4.911 4.340 -0.001 0.000 0.264 78 L C -0.872 175.993 176.870 -0.008 0.000 1.016 78 L CA -1.019 53.818 54.840 -0.004 0.000 0.821 78 L CB 1.974 44.016 42.059 -0.028 0.000 1.346 78 L HN 0.460 nan 8.230 nan 0.000 0.429 79 D N 0.717 121.105 120.400 -0.021 0.000 2.225 79 D HA 0.424 5.063 4.640 -0.001 0.000 0.249 79 D C -0.820 175.461 176.300 -0.032 0.000 1.052 79 D CA -0.138 53.849 54.000 -0.021 0.000 0.909 79 D CB 2.745 43.531 40.800 -0.024 0.000 1.186 79 D HN 0.030 nan 8.370 nan 0.000 0.431 80 V N 3.931 123.827 119.914 -0.031 0.000 2.349 80 V HA 0.274 4.394 4.120 -0.001 0.000 0.284 80 V C -2.011 174.060 176.094 -0.038 0.000 1.014 80 V CA -1.278 61.000 62.300 -0.036 0.000 0.826 80 V CB 1.510 33.309 31.823 -0.040 0.000 1.009 80 V HN 0.437 nan 8.190 nan 0.000 0.431 81 P HA 0.676 nan 4.420 nan 0.000 0.278 81 P C -0.086 177.187 177.300 -0.047 0.000 1.258 81 P CA 0.009 63.085 63.100 -0.039 0.000 0.811 81 P CB 2.224 33.902 31.700 -0.037 0.000 1.063 82 G N 0.266 109.029 108.800 -0.061 0.000 2.749 82 G HA2 0.371 4.330 3.960 -0.001 0.000 0.300 82 G HA3 0.371 4.330 3.960 -0.001 0.000 0.300 82 G C 0.244 175.087 174.900 -0.096 0.000 1.352 82 G CA -0.691 44.367 45.100 -0.071 0.000 0.789 82 G HN 0.466 nan 8.290 nan 0.000 0.509 83 K N -0.479 119.859 120.400 -0.103 0.000 2.432 83 K HA 0.135 4.454 4.320 -0.001 0.000 0.196 83 K C 1.369 177.857 176.600 -0.187 0.000 1.038 83 K CA 1.319 57.532 56.287 -0.123 0.000 0.986 83 K CB 0.278 32.717 32.500 -0.102 0.000 0.782 83 K HN 0.308 nan 8.250 nan 0.000 0.485 84 E N 1.371 121.442 120.200 -0.214 0.000 2.112 84 E HA -0.106 4.243 4.350 -0.001 0.000 0.190 84 E C 2.049 178.361 176.600 -0.481 0.000 0.979 84 E CA 1.924 58.114 56.400 -0.349 0.000 0.814 84 E CB -0.237 29.290 29.700 -0.290 0.000 0.762 84 E HN 0.566 nan 8.360 nan 0.000 0.460 85 T N -0.859 113.534 114.554 -0.267 0.000 2.951 85 T HA -0.047 4.303 4.350 -0.001 0.000 0.268 85 T C 1.553 176.147 174.700 -0.176 0.000 1.073 85 T CA 0.702 62.699 62.100 -0.172 0.000 1.134 85 T CB -0.010 68.823 68.868 -0.060 0.000 0.884 85 T HN -0.090 nan 8.240 nan 0.000 0.479 86 E N 0.967 121.063 120.200 -0.173 0.000 2.285 86 E HA 0.160 4.509 4.350 -0.001 0.000 0.194 86 E C 2.130 178.633 176.600 -0.162 0.000 0.997 86 E CA 0.268 56.587 56.400 -0.134 0.000 0.845 86 E CB -0.207 29.432 29.700 -0.103 0.000 0.782 86 E HN 0.552 nan 8.360 nan 0.000 0.491 87 L N -0.291 120.776 121.223 -0.261 0.000 2.044 87 L HA -0.174 4.166 4.340 -0.001 0.000 0.205 87 L C 2.316 179.033 176.870 -0.254 0.000 1.075 87 L CA 0.989 55.666 54.840 -0.272 0.000 0.747 87 L CB -0.516 41.320 42.059 -0.370 0.000 0.903 87 L HN 0.107 nan 8.230 nan 0.000 0.435 88 Y N 0.162 120.243 120.300 -0.365 0.000 2.181 88 Y HA -0.217 4.332 4.550 -0.001 0.000 0.288 88 Y C 2.683 178.381 175.900 -0.338 0.000 1.146 88 Y CA 0.758 58.502 58.100 -0.594 0.000 1.164 88 Y CB -1.205 36.494 38.460 -1.268 0.000 0.982 88 Y HN 0.120 nan 8.280 nan 0.000 0.515 89 A N 0.164 122.935 122.820 -0.081 0.000 1.908 89 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 89 A C 2.340 179.915 177.584 -0.014 0.000 1.181 89 A CA 2.050 54.068 52.037 -0.031 0.000 0.627 89 A CB -0.746 18.230 19.000 -0.041 0.000 0.818 89 A HN 0.441 nan 8.150 nan 0.000 0.445 90 K N -0.344 120.041 120.400 -0.026 0.000 2.063 90 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 90 K C 2.115 178.750 176.600 0.057 0.000 1.048 90 K CA 1.329 57.618 56.287 0.004 0.000 0.928 90 K CB -0.336 32.157 32.500 -0.012 0.000 0.713 90 K HN 0.373 nan 8.250 nan 0.000 0.442 91 A N 0.657 123.515 122.820 0.063 0.000 1.930 91 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 91 A C 2.399 180.027 177.584 0.074 0.000 1.175 91 A CA 1.534 53.631 52.037 0.101 0.000 0.627 91 A CB -0.880 18.111 19.000 -0.014 0.000 0.815 91 A HN 0.563 nan 8.150 nan 0.000 0.443 92 C N -0.722 118.621 119.300 0.072 0.000 2.446 92 C HA -0.047 4.412 4.460 -0.001 0.000 0.277 92 C C 2.684 177.698 174.990 0.039 0.000 1.275 92 C CA 1.333 60.394 59.018 0.072 0.000 1.727 92 C CB -0.947 26.845 27.740 0.086 0.000 2.010 92 C HN 0.739 nan 8.230 nan 0.000 0.486 93 K N 1.033 121.451 120.400 0.030 0.000 2.057 93 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 93 K C 1.855 178.482 176.600 0.046 0.000 1.050 93 K CA 1.462 57.758 56.287 0.015 0.000 0.935 93 K CB -0.151 32.352 32.500 0.004 0.000 0.715 93 K HN 0.546 nan 8.250 nan 0.000 0.439 94 E N -0.504 119.752 120.200 0.093 0.000 2.208 94 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 94 E C 1.600 178.286 176.600 0.144 0.000 0.988 94 E CA 0.873 57.342 56.400 0.116 0.000 0.828 94 E CB 0.120 29.910 29.700 0.150 0.000 0.763 94 E HN 0.412 nan 8.360 nan 0.000 0.478 95 A N 0.610 123.535 122.820 0.175 0.000 2.169 95 A HA 0.029 4.348 4.320 -0.001 0.000 0.210 95 A C 0.439 178.082 177.584 0.098 0.000 1.168 95 A CA -0.070 52.068 52.037 0.168 0.000 0.813 95 A CB 0.319 19.427 19.000 0.180 0.000 0.861 95 A HN -0.062 nan 8.150 nan 0.000 0.481 96 K N -0.771 119.666 120.400 0.061 0.000 3.162 96 K HA -0.126 4.193 4.320 -0.001 0.000 0.268 96 K C -0.225 176.392 176.600 0.029 0.000 1.062 96 K CA 1.029 57.331 56.287 0.025 0.000 0.769 96 K CB -2.868 29.651 32.500 0.033 0.000 1.274 96 K HN 1.105 nan 8.250 nan 0.000 0.478 97 V N -3.399 116.531 119.914 0.027 0.000 3.001 97 V HA 0.638 4.757 4.120 -0.001 0.000 0.314 97 V C 0.174 176.276 176.094 0.014 0.000 1.099 97 V CA -1.298 61.041 62.300 0.065 0.000 0.989 97 V CB 1.852 33.731 31.823 0.094 0.000 1.040 97 V HN 0.133 nan 8.190 nan 0.000 0.434 98 Y N 0.964 121.250 120.300 -0.023 0.000 2.309 98 Y HA 0.683 5.232 4.550 -0.001 0.000 0.327 98 Y C 1.085 176.951 175.900 -0.057 0.000 1.172 98 Y CA 0.866 58.940 58.100 -0.042 0.000 1.280 98 Y CB 1.590 39.986 38.460 -0.106 0.000 1.234 98 Y HN 1.045 nan 8.280 nan 0.000 0.512 99 G N 1.391 110.242 108.800 0.085 0.000 2.524 99 G HA2 0.586 4.545 3.960 -0.001 0.000 0.310 99 G HA3 0.586 4.545 3.960 -0.001 0.000 0.310 99 G C -1.911 172.742 174.900 -0.413 0.000 1.279 99 G CA -0.727 44.259 45.100 -0.189 0.000 0.974 99 G HN 0.447 nan 8.290 nan 0.000 0.484 100 V N 1.466 120.938 119.914 -0.737 0.000 2.409 100 V HA 0.644 4.763 4.120 -0.001 0.000 0.291 100 V C -0.929 174.685 176.094 -0.800 0.000 1.020 100 V CA -0.549 61.435 62.300 -0.527 0.000 0.848 100 V CB 0.613 32.270 31.823 -0.277 0.000 0.990 100 V HN 0.581 nan 8.190 nan 0.000 0.430 101 F N 1.492 121.342 119.950 -0.167 0.000 2.611 101 F HA 0.692 5.218 4.527 -0.001 0.000 0.324 101 F C 0.408 176.088 175.800 -0.201 0.000 1.061 101 F CA -0.803 57.012 58.000 -0.309 0.000 0.954 101 F CB 2.196 40.805 39.000 -0.652 0.000 1.301 101 F HN 0.372 nan 8.300 nan 0.000 0.482 102 S N 2.378 118.072 115.700 -0.011 0.000 2.454 102 S HA 0.801 5.270 4.470 -0.001 0.000 0.306 102 S C -1.235 173.349 174.600 -0.027 0.000 1.100 102 S CA -0.500 57.662 58.200 -0.064 0.000 1.087 102 S CB 0.231 63.361 63.200 -0.116 0.000 1.019 102 S HN 0.445 nan 8.310 nan 0.000 0.480 103 I N 4.962 125.489 120.570 -0.072 0.000 2.512 103 I HA 0.307 4.477 4.170 -0.001 0.000 0.287 103 I C -0.755 175.264 176.117 -0.163 0.000 1.069 103 I CA -0.765 60.500 61.300 -0.058 0.000 1.056 103 I CB 1.892 39.883 38.000 -0.015 0.000 1.229 103 I HN 0.554 nan 8.210 nan 0.000 0.429 104 M N 5.092 124.593 119.600 -0.165 0.000 2.220 104 M HA 0.209 4.688 4.480 -0.001 0.000 0.343 104 M C 0.293 176.520 176.300 -0.122 0.000 1.470 104 M CA 0.232 55.353 55.300 -0.298 0.000 1.161 104 M CB -0.372 32.074 32.600 -0.258 0.000 1.737 104 M HN 0.488 nan 8.290 nan 0.000 0.464 105 E N 3.534 123.669 120.200 -0.108 0.000 2.134 105 E HA 0.213 4.562 4.350 -0.001 0.000 0.278 105 E C -0.381 176.252 176.600 0.055 0.000 0.959 105 E CA -0.641 55.757 56.400 -0.004 0.000 0.783 105 E CB 1.321 31.024 29.700 0.005 0.000 1.095 105 E HN 0.533 nan 8.360 nan 0.000 0.399 106 R N 4.223 124.748 120.500 0.042 0.000 2.504 106 R HA -0.067 4.272 4.340 -0.001 0.000 0.291 106 R C -0.145 176.180 176.300 0.043 0.000 0.974 106 R CA -0.039 56.081 56.100 0.033 0.000 1.077 106 R CB 0.259 30.572 30.300 0.022 0.000 0.926 106 R HN 0.441 nan 8.270 nan 0.000 0.407 107 N N 5.492 124.184 118.700 -0.013 0.000 2.420 107 N HA 0.050 4.789 4.740 -0.001 0.000 0.262 107 N C -1.872 173.623 175.510 -0.025 0.000 1.144 107 N CA -1.782 51.251 53.050 -0.029 0.000 0.952 107 N CB 1.461 39.783 38.487 -0.276 0.000 1.081 107 N HN 0.442 nan 8.380 nan 0.000 0.480 108 P HA -0.123 nan 4.420 nan 0.000 0.218 108 P C -0.233 177.045 177.300 -0.035 0.000 1.146 108 P CA 1.158 64.253 63.100 -0.008 0.000 0.820 108 P CB 0.158 31.859 31.700 0.002 0.000 0.778 109 D N -0.900 119.462 120.400 -0.064 0.000 2.365 109 D HA 0.044 4.683 4.640 -0.001 0.000 0.237 109 D C 0.948 177.181 176.300 -0.110 0.000 1.190 109 D CA 0.027 53.971 54.000 -0.093 0.000 0.867 109 D CB 0.425 41.145 40.800 -0.134 0.000 1.050 109 D HN -0.019 nan 8.370 nan 0.000 0.491 110 S N 2.973 118.628 115.700 -0.075 0.000 2.603 110 S HA -0.063 4.406 4.470 -0.001 0.000 0.229 110 S C 0.994 175.551 174.600 -0.073 0.000 0.972 110 S CA 0.095 58.255 58.200 -0.067 0.000 0.935 110 S CB -0.021 63.156 63.200 -0.040 0.000 0.769 110 S HN 0.391 nan 8.310 nan 0.000 0.536 111 N N 1.203 119.853 118.700 -0.083 0.000 2.280 111 N HA 0.258 4.998 4.740 -0.001 0.000 0.192 111 N C -0.269 175.182 175.510 -0.099 0.000 1.109 111 N CA 0.269 53.279 53.050 -0.067 0.000 0.855 111 N CB 0.366 38.827 38.487 -0.042 0.000 0.974 111 N HN 0.562 nan 8.380 nan 0.000 0.482 112 K N 0.237 120.526 120.400 -0.185 0.000 2.395 112 K HA 0.340 4.659 4.320 -0.001 0.000 0.247 112 K C -0.610 175.808 176.600 -0.302 0.000 0.973 112 K CA -0.802 55.315 56.287 -0.283 0.000 0.828 112 K CB 1.379 33.507 32.500 -0.620 0.000 1.272 112 K HN -0.181 nan 8.250 nan 0.000 0.439 113 N N 2.292 120.833 118.700 -0.266 0.000 2.482 113 N HA 0.201 4.940 4.740 -0.001 0.000 0.260 113 N C -2.455 172.881 175.510 -0.290 0.000 1.236 113 N CA -1.524 51.350 53.050 -0.294 0.000 0.938 113 N CB 0.257 38.523 38.487 -0.369 0.000 1.128 113 N HN 0.301 nan 8.380 nan 0.000 0.448 114 P HA 0.023 nan 4.420 nan 0.000 0.270 114 P C -0.660 176.619 177.300 -0.035 0.000 1.223 114 P CA 0.300 63.359 63.100 -0.068 0.000 0.785 114 P CB 0.347 32.130 31.700 0.138 0.000 0.923 115 Y N -0.083 120.223 120.300 0.009 0.000 2.334 115 Y HA 0.245 4.794 4.550 -0.002 0.000 0.325 115 Y C 1.510 177.191 175.900 -0.366 0.000 1.308 115 Y CA -0.051 58.001 58.100 -0.080 0.000 1.389 115 Y CB 0.465 38.848 38.460 -0.130 0.000 1.328 115 Y HN 0.295 nan 8.280 nan 0.000 0.532 116 N N 0.849 119.369 118.700 -0.300 0.000 2.546 116 N HA 0.201 4.941 4.740 -0.001 0.000 0.238 116 N C -1.531 173.745 175.510 -0.390 0.000 0.984 116 N CA -0.055 52.604 53.050 -0.652 0.000 0.935 116 N CB 0.646 38.630 38.487 -0.839 0.000 1.122 116 N HN 0.632 nan 8.380 nan 0.000 0.510 117 T N 1.486 115.846 114.554 -0.323 0.000 2.859 117 T HA 0.730 5.080 4.350 -0.001 0.000 0.281 117 T C -0.380 174.227 174.700 -0.155 0.000 1.005 117 T CA -0.577 61.384 62.100 -0.232 0.000 1.025 117 T CB 1.583 70.349 68.868 -0.171 0.000 0.977 117 T HN 0.529 nan 8.240 nan 0.000 0.458 118 A N 2.892 125.672 122.820 -0.066 0.000 2.365 118 A HA 0.895 5.214 4.320 -0.001 0.000 0.318 118 A C -0.480 177.128 177.584 0.040 0.000 1.091 118 A CA -0.939 51.103 52.037 0.008 0.000 0.763 118 A CB 0.567 19.614 19.000 0.078 0.000 1.248 118 A HN 0.939 nan 8.150 nan 0.000 0.442 119 I N -0.715 119.884 120.570 0.049 0.000 2.647 119 I HA 0.714 4.883 4.170 -0.001 0.000 0.295 119 I C -1.131 175.036 176.117 0.084 0.000 1.078 119 I CA -0.916 60.427 61.300 0.072 0.000 1.048 119 I CB 2.001 40.054 38.000 0.088 0.000 1.239 119 I HN 0.453 nan 8.210 nan 0.000 0.421 120 I N 5.735 126.349 120.570 0.072 0.000 2.354 120 I HA 0.472 4.641 4.170 -0.001 0.000 0.292 120 I C -0.546 175.641 176.117 0.117 0.000 0.989 120 I CA -0.567 60.780 61.300 0.078 0.000 1.188 120 I CB 1.855 39.886 38.000 0.052 0.000 1.342 120 I HN 0.453 nan 8.210 nan 0.000 0.457 121 I N 5.391 126.056 120.570 0.158 0.000 2.406 121 I HA 0.240 4.409 4.170 -0.001 0.000 0.290 121 I C -0.334 175.793 176.117 0.017 0.000 0.999 121 I CA -0.825 60.546 61.300 0.117 0.000 1.124 121 I CB 1.650 39.764 38.000 0.190 0.000 1.289 121 I HN 0.564 nan 8.210 nan 0.000 0.441 122 D N 6.904 127.224 120.400 -0.133 0.000 2.433 122 D HA 0.220 4.859 4.640 -0.001 0.000 0.255 122 D C -2.231 173.816 176.300 -0.423 0.000 1.226 122 D CA -2.182 51.488 54.000 -0.549 0.000 1.015 122 D CB 0.200 40.703 40.800 -0.496 0.000 1.091 122 D HN 0.154 nan 8.370 nan 0.000 0.527 123 P HA -0.034 nan 4.420 nan 0.000 0.234 123 P C 0.662 177.873 177.300 -0.148 0.000 1.167 123 P CA 0.979 63.923 63.100 -0.261 0.000 0.763 123 P CB 0.183 31.738 31.700 -0.241 0.000 0.835 124 Q N -1.465 118.243 119.800 -0.154 0.000 2.360 124 Q HA 0.303 4.643 4.340 -0.001 0.000 0.202 124 Q C 1.457 177.420 176.000 -0.062 0.000 0.915 124 Q CA 0.697 56.448 55.803 -0.087 0.000 0.943 124 Q CB -0.605 28.086 28.738 -0.078 0.000 1.064 124 Q HN 0.197 nan 8.270 nan 0.000 0.511 125 G N -0.301 108.461 108.800 -0.064 0.000 2.157 125 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.248 125 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.248 125 G C -0.191 174.690 174.900 -0.031 0.000 0.979 125 G CA -0.123 44.955 45.100 -0.036 0.000 0.650 125 G HN 0.203 nan 8.290 nan 0.000 0.529 126 E N 0.337 120.511 120.200 -0.043 0.000 2.229 126 E HA 0.371 4.720 4.350 -0.001 0.000 0.283 126 E C 0.874 177.468 176.600 -0.009 0.000 1.030 126 E CA -0.516 55.867 56.400 -0.028 0.000 0.836 126 E CB 0.862 30.542 29.700 -0.033 0.000 1.068 126 E HN 0.440 nan 8.360 nan 0.000 0.401 127 I N 5.342 125.914 120.570 0.004 0.000 2.494 127 I HA -0.030 4.139 4.170 -0.001 0.000 0.289 127 I C 1.645 177.773 176.117 0.019 0.000 1.106 127 I CA 0.305 61.619 61.300 0.023 0.000 1.369 127 I CB 0.095 38.106 38.000 0.018 0.000 1.410 127 I HN 0.493 nan 8.210 nan 0.000 0.523 128 I N 4.393 124.982 120.570 0.033 0.000 3.956 128 I HA 0.368 4.537 4.170 -0.001 0.000 0.333 128 I C 0.062 176.197 176.117 0.031 0.000 1.302 128 I CA 0.202 61.521 61.300 0.031 0.000 1.122 128 I CB 0.510 38.540 38.000 0.050 0.000 1.013 128 I HN 0.411 nan 8.210 nan 0.000 0.405 129 L N 2.012 123.257 121.223 0.036 0.000 2.505 129 L HA 0.516 4.856 4.340 -0.001 0.000 0.266 129 L C -1.268 175.626 176.870 0.040 0.000 0.954 129 L CA -0.502 54.359 54.840 0.034 0.000 0.852 129 L CB 2.048 44.125 42.059 0.030 0.000 1.282 129 L HN 0.075 nan 8.230 nan 0.000 0.403 130 K N 3.986 124.409 120.400 0.037 0.000 2.502 130 K HA 0.368 4.688 4.320 -0.001 0.000 0.254 130 K C -2.219 174.418 176.600 0.062 0.000 0.947 130 K CA -0.548 55.753 56.287 0.025 0.000 0.834 130 K CB 1.477 33.964 32.500 -0.023 0.000 1.112 130 K HN 0.547 nan 8.250 nan 0.000 0.427 131 Y N 3.833 124.087 120.300 -0.077 0.000 2.331 131 Y HA 0.422 4.972 4.550 -0.001 0.000 0.334 131 Y C -1.208 174.625 175.900 -0.112 0.000 0.960 131 Y CA -0.838 57.212 58.100 -0.083 0.000 1.130 131 Y CB 1.280 39.707 38.460 -0.055 0.000 1.164 131 Y HN 0.521 nan 8.280 nan 0.000 0.458 132 R N 4.891 124.936 120.500 -0.759 0.000 2.229 132 R HA 0.249 4.589 4.340 -0.001 0.000 0.328 132 R C -0.639 175.039 176.300 -1.037 0.000 1.009 132 R CA -1.020 54.641 56.100 -0.731 0.000 0.864 132 R CB 1.096 31.042 30.300 -0.589 0.000 1.085 132 R HN 0.631 nan 8.270 nan 0.000 0.453 133 K N 3.530 123.474 120.400 -0.760 0.000 2.405 133 K HA -0.100 4.219 4.320 -0.001 0.000 0.273 133 K C 0.584 177.053 176.600 -0.219 0.000 1.116 133 K CA 0.236 56.254 56.287 -0.449 0.000 1.155 133 K CB 0.317 32.748 32.500 -0.115 0.000 0.858 133 K HN 0.615 nan 8.250 nan 0.000 0.477 134 L N 4.150 125.295 121.223 -0.130 0.000 2.217 134 L HA -0.026 4.313 4.340 -0.001 0.000 0.211 134 L C 0.164 176.707 176.870 -0.545 0.000 1.107 134 L CA 0.636 55.274 54.840 -0.338 0.000 0.783 134 L CB -0.084 41.729 42.059 -0.411 0.000 0.919 134 L HN 0.575 nan 8.230 nan 0.000 0.442 135 F N -0.351 119.708 119.950 0.182 0.000 2.564 135 F HA 0.385 4.911 4.527 -0.001 0.000 0.361 135 F C -2.316 173.709 175.800 0.375 0.000 1.161 135 F CA -2.665 55.492 58.000 0.262 0.000 1.198 135 F CB 0.186 39.339 39.000 0.256 0.000 1.424 135 F HN -0.289 nan 8.300 nan 0.000 0.517 136 P HA -0.162 nan 4.420 nan 0.000 0.266 136 P C -0.205 177.307 177.300 0.353 0.000 1.195 136 P CA -0.052 63.259 63.100 0.351 0.000 0.768 136 P CB 0.522 32.357 31.700 0.224 0.000 0.838 137 W N 4.930 126.284 121.300 0.090 0.000 1.564 137 W HA 0.072 4.731 4.660 -0.001 0.000 0.480 137 W C -0.377 176.097 176.519 -0.075 0.000 0.699 137 W CA -0.389 56.874 57.345 -0.137 0.000 1.985 137 W CB -1.480 27.997 29.460 0.027 0.000 1.738 137 W HN 0.263 nan 8.180 nan 0.000 0.218 138 N N 4.241 122.922 118.700 -0.032 0.000 2.479 138 N HA 0.063 4.802 4.740 -0.001 0.000 0.257 138 N C -1.240 174.188 175.510 -0.137 0.000 1.232 138 N CA -0.642 52.366 53.050 -0.070 0.000 0.920 138 N CB 0.464 38.957 38.487 0.010 0.000 1.105 138 N HN 0.235 nan 8.380 nan 0.000 0.444 139 P HA 0.189 nan 4.420 nan 0.000 0.261 139 P C 1.149 178.465 177.300 0.025 0.000 1.268 139 P CA 0.179 63.302 63.100 0.038 0.000 0.833 139 P CB 0.493 32.292 31.700 0.164 0.000 1.231 140 I N -0.015 120.413 120.570 -0.237 0.000 2.617 140 I HA -0.012 4.158 4.170 -0.001 0.000 0.256 140 I C 0.438 176.507 176.117 -0.080 0.000 1.167 140 I CA 0.704 61.722 61.300 -0.469 0.000 1.469 140 I CB 0.317 37.785 38.000 -0.887 0.000 1.098 140 I HN -0.080 nan 8.210 nan 0.000 0.436 141 E N 1.902 122.034 120.200 -0.114 0.000 2.156 141 E HA 0.191 4.540 4.350 -0.001 0.000 0.279 141 E C -1.965 174.305 176.600 -0.550 0.000 0.965 141 E CA -1.757 54.494 56.400 -0.248 0.000 0.789 141 E CB 1.133 30.893 29.700 0.100 0.000 1.098 141 E HN 0.106 nan 8.360 nan 0.000 0.397 142 P HA 0.091 nan 4.420 nan 0.000 0.269 142 P C -0.907 175.964 177.300 -0.715 0.000 1.478 142 P CA -0.304 62.262 63.100 -0.890 0.000 1.045 142 P CB -0.000 31.086 31.700 -1.023 0.000 1.512 143 W N -0.124 120.982 121.300 -0.323 0.000 2.170 143 W HA 0.246 4.905 4.660 -0.002 0.000 0.336 143 W C 0.642 177.044 176.519 -0.196 0.000 1.283 143 W CA -0.812 56.377 57.345 -0.261 0.000 1.224 143 W CB 0.010 29.351 29.460 -0.198 0.000 1.132 143 W HN -0.048 nan 8.180 nan 0.000 0.571 144 Y N 4.838 125.087 120.300 -0.086 0.000 2.359 144 Y HA 0.129 4.679 4.550 -0.000 0.000 0.330 144 Y C -1.427 174.461 175.900 -0.020 0.000 1.143 144 Y CA -2.233 55.756 58.100 -0.184 0.000 1.318 144 Y CB 0.269 38.428 38.460 -0.502 0.000 1.234 144 Y HN 0.088 nan 8.280 nan 0.000 0.522 145 P HA -0.014 nan 4.420 nan 0.000 0.261 145 P C 0.027 177.433 177.300 0.176 0.000 1.183 145 P CA 0.204 63.270 63.100 -0.057 0.000 0.761 145 P CB 0.342 31.918 31.700 -0.207 0.000 0.785 146 G N 3.235 112.078 108.800 0.072 0.000 2.559 146 G HA2 0.094 4.053 3.960 -0.001 0.000 0.235 146 G HA3 0.094 4.053 3.960 -0.001 0.000 0.235 146 G C 0.372 175.266 174.900 -0.010 0.000 1.266 146 G CA -0.336 44.762 45.100 -0.004 0.000 0.847 146 G HN 0.570 nan 8.290 nan 0.000 0.583 147 D N -0.096 120.258 120.400 -0.077 0.000 2.503 147 D HA 0.011 4.650 4.640 -0.001 0.000 0.218 147 D C 1.382 177.642 176.300 -0.067 0.000 1.183 147 D CA -0.108 53.873 54.000 -0.032 0.000 0.827 147 D CB -0.011 40.803 40.800 0.022 0.000 1.034 147 D HN 0.349 nan 8.370 nan 0.000 0.510 148 L N -0.005 121.159 121.223 -0.098 0.000 2.728 148 L HA 0.454 4.793 4.340 -0.001 0.000 0.238 148 L C 1.282 178.167 176.870 0.026 0.000 1.143 148 L CA 0.024 54.832 54.840 -0.053 0.000 0.937 148 L CB -0.096 41.910 42.059 -0.090 0.000 1.225 148 L HN 0.228 nan 8.230 nan 0.000 0.507 149 G N 1.719 110.544 108.800 0.042 0.000 2.569 149 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.259 149 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.259 149 G C -0.348 174.668 174.900 0.193 0.000 1.263 149 G CA 0.149 45.302 45.100 0.088 0.000 0.928 149 G HN 0.110 nan 8.290 nan 0.000 0.572 150 M N 3.068 122.747 119.600 0.132 0.000 2.060 150 M HA 0.544 5.024 4.480 -0.001 0.000 0.342 150 M C -2.112 174.217 176.300 0.048 0.000 1.031 150 M CA -3.097 52.252 55.300 0.081 0.000 0.981 150 M CB 1.266 33.897 32.600 0.051 0.000 1.376 150 M HN 0.464 nan 8.290 nan 0.000 0.397 151 P HA 0.443 nan 4.420 nan 0.000 0.279 151 P C -1.272 176.032 177.300 0.007 0.000 1.252 151 P CA -0.422 62.699 63.100 0.035 0.000 0.811 151 P CB 1.388 33.121 31.700 0.055 0.000 1.035 152 V N 1.252 121.170 119.914 0.007 0.000 2.789 152 V HA 0.472 4.591 4.120 -0.001 0.000 0.311 152 V C 0.549 176.639 176.094 -0.007 0.000 1.073 152 V CA -0.384 61.914 62.300 -0.003 0.000 0.921 152 V CB 1.752 33.572 31.823 -0.004 0.000 1.009 152 V HN 0.999 nan 8.190 nan 0.000 0.426 153 C N 1.549 120.839 119.300 -0.016 0.000 3.028 153 C HA 0.783 5.242 4.460 -0.001 0.000 0.338 153 C C -0.536 174.433 174.990 -0.035 0.000 1.366 153 C CA -0.835 58.175 59.018 -0.012 0.000 1.610 153 C CB 1.919 29.663 27.740 0.007 0.000 2.063 153 C HN 0.772 nan 8.230 nan 0.000 0.463 154 E N 0.858 121.045 120.200 -0.021 0.000 2.167 154 E HA 0.511 4.861 4.350 -0.001 0.000 0.284 154 E C 0.334 176.879 176.600 -0.092 0.000 1.016 154 E CA 0.352 56.724 56.400 -0.047 0.000 0.817 154 E CB 1.627 31.320 29.700 -0.011 0.000 1.080 154 E HN 0.955 nan 8.360 nan 0.000 0.397 155 G N 3.406 112.043 108.800 -0.271 0.000 2.795 155 G HA2 0.550 4.510 3.960 -0.001 0.000 0.267 155 G HA3 0.550 4.510 3.960 -0.001 0.000 0.267 155 G C -2.478 171.993 174.900 -0.715 0.000 1.362 155 G CA -1.087 43.605 45.100 -0.680 0.000 1.048 155 G HN 0.278 nan 8.290 nan 0.000 0.547 156 P HA 0.262 nan 4.420 nan 0.000 0.276 156 P C 0.635 177.624 177.300 -0.519 0.000 1.244 156 P CA 0.892 63.598 63.100 -0.657 0.000 0.801 156 P CB 1.088 32.377 31.700 -0.684 0.000 1.006 157 G N 0.470 109.179 108.800 -0.152 0.000 2.258 157 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.274 157 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.274 157 G C 0.842 175.767 174.900 0.041 0.000 1.021 157 G CA 0.724 45.852 45.100 0.046 0.000 0.798 157 G HN 1.110 nan 8.290 nan 0.000 0.507 158 G N -1.913 106.859 108.800 -0.046 0.000 2.157 158 G HA2 0.084 4.043 3.960 -0.001 0.000 0.248 158 G HA3 0.084 4.043 3.960 -0.001 0.000 0.248 158 G C 0.732 175.601 174.900 -0.051 0.000 0.979 158 G CA 1.209 46.291 45.100 -0.031 0.000 0.650 158 G HN 2.403 nan 8.290 nan 0.000 0.529 159 S N -0.310 115.316 115.700 -0.124 0.000 2.592 159 S HA 0.668 5.138 4.470 -0.001 0.000 0.271 159 S C -0.033 174.486 174.600 -0.136 0.000 1.326 159 S CA -0.312 57.816 58.200 -0.120 0.000 1.024 159 S CB 1.739 64.798 63.200 -0.235 0.000 0.921 159 S HN 0.338 nan 8.310 nan 0.000 0.527 160 K N 2.413 122.766 120.400 -0.080 0.000 2.464 160 K HA 0.377 4.696 4.320 -0.001 0.000 0.252 160 K C -1.008 175.560 176.600 -0.054 0.000 1.000 160 K CA -0.265 55.979 56.287 -0.071 0.000 0.951 160 K CB 1.107 33.579 32.500 -0.046 0.000 1.183 160 K HN 0.589 nan 8.250 nan 0.000 0.445 161 L N 1.942 123.114 121.223 -0.086 0.000 2.334 161 L HA 0.614 4.954 4.340 -0.001 0.000 0.277 161 L C 0.203 177.056 176.870 -0.029 0.000 1.075 161 L CA -0.629 54.170 54.840 -0.068 0.000 0.804 161 L CB 1.348 43.327 42.059 -0.134 0.000 1.174 161 L HN 0.599 nan 8.230 nan 0.000 0.438 162 A N 2.657 125.481 122.820 0.006 0.000 2.454 162 A HA 0.788 5.108 4.320 -0.001 0.000 0.302 162 A C -1.355 176.168 177.584 -0.101 0.000 1.079 162 A CA -0.575 51.459 52.037 -0.004 0.000 0.731 162 A CB 2.253 21.312 19.000 0.098 0.000 1.299 162 A HN 0.434 nan 8.150 nan 0.000 0.413 163 V N 1.499 121.286 119.914 -0.213 0.000 2.588 163 V HA 0.637 4.756 4.120 -0.001 0.000 0.304 163 V C -0.260 175.524 176.094 -0.517 0.000 1.042 163 V CA -0.320 61.792 62.300 -0.312 0.000 0.877 163 V CB 0.913 32.635 31.823 -0.168 0.000 0.996 163 V HN 1.682 nan 8.190 nan 0.000 0.425 164 C N 5.919 124.925 119.300 -0.490 0.000 2.595 164 C HA 0.802 5.262 4.460 -0.001 0.000 0.338 164 C C -0.380 174.557 174.990 -0.087 0.000 1.219 164 C CA -1.005 57.818 59.018 -0.326 0.000 1.811 164 C CB 0.951 28.547 27.740 -0.240 0.000 2.313 164 C HN 0.794 nan 8.230 nan 0.000 0.499 165 I N 3.233 123.872 120.570 0.114 0.000 2.382 165 I HA 0.364 4.534 4.170 -0.001 0.000 0.286 165 I C 1.241 177.375 176.117 0.029 0.000 1.002 165 I CA 0.469 61.803 61.300 0.057 0.000 1.135 165 I CB 1.659 39.695 38.000 0.059 0.000 1.288 165 I HN 1.209 nan 8.210 nan 0.000 0.448 166 S N 4.012 119.695 115.700 -0.029 0.000 4.155 166 S HA -0.498 3.971 4.470 -0.001 0.000 0.538 166 S C 1.665 176.273 174.600 0.014 0.000 1.284 166 S CA 2.110 60.232 58.200 -0.130 0.000 3.676 166 S CB -1.073 61.784 63.200 -0.571 0.000 1.966 166 S HN 0.907 nan 8.310 nan 0.000 0.455 167 H N 2.853 121.816 119.070 -0.178 0.000 2.456 167 H HA 0.021 4.577 4.556 -0.001 0.000 0.296 167 H C 1.673 177.111 175.328 0.183 0.000 1.079 167 H CA 2.087 58.182 56.048 0.079 0.000 1.322 167 H CB -0.807 29.019 29.762 0.106 0.000 1.388 167 H HN 0.578 nan 8.280 nan 0.000 0.538 168 D N -0.294 120.171 120.400 0.108 0.000 2.172 168 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 168 D C 2.256 178.561 176.300 0.009 0.000 0.999 168 D CA 1.505 55.578 54.000 0.123 0.000 0.856 168 D CB -0.841 40.127 40.800 0.281 0.000 0.934 168 D HN 0.644 nan 8.370 nan 0.000 0.453 169 G N 0.079 108.911 108.800 0.053 0.000 2.559 169 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.216 169 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.216 169 G C 1.319 176.241 174.900 0.037 0.000 1.126 169 G CA 0.190 45.335 45.100 0.076 0.000 0.778 169 G HN 0.143 nan 8.290 nan 0.000 0.543 170 M N 0.570 120.154 119.600 -0.027 0.000 2.618 170 M HA 0.278 4.757 4.480 -0.001 0.000 0.240 170 M C 0.178 176.420 176.300 -0.097 0.000 1.123 170 M CA 0.092 55.374 55.300 -0.030 0.000 1.060 170 M CB -0.158 32.445 32.600 0.005 0.000 1.535 170 M HN -0.004 nan 8.290 nan 0.000 0.507 171 I N 3.106 123.568 120.570 -0.180 0.000 2.347 171 I HA 0.188 4.357 4.170 -0.001 0.000 0.283 171 I C -1.452 174.597 176.117 -0.115 0.000 1.058 171 I CA -1.985 59.168 61.300 -0.246 0.000 1.202 171 I CB 0.617 38.261 38.000 -0.593 0.000 1.386 171 I HN -0.075 nan 8.210 nan 0.000 0.475 172 P HA -0.117 nan 4.420 nan 0.000 0.220 172 P C 1.004 178.265 177.300 -0.066 0.000 1.148 172 P CA 1.223 64.313 63.100 -0.018 0.000 0.803 172 P CB 0.627 32.335 31.700 0.014 0.000 0.782 173 E N -0.135 120.017 120.200 -0.081 0.000 2.118 173 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 173 E C 1.957 178.531 176.600 -0.042 0.000 0.992 173 E CA 0.774 57.132 56.400 -0.071 0.000 0.804 173 E CB -1.059 28.605 29.700 -0.061 0.000 0.741 173 E HN 0.126 nan 8.360 nan 0.000 0.458 174 L N 0.249 121.465 121.223 -0.012 0.000 2.093 174 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 174 L C 2.018 178.865 176.870 -0.039 0.000 1.085 174 L CA 1.878 56.760 54.840 0.070 0.000 0.755 174 L CB -0.854 41.322 42.059 0.195 0.000 0.904 174 L HN 0.114 nan 8.230 nan 0.000 0.435 175 A N -0.584 122.151 122.820 -0.141 0.000 1.933 175 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 175 A C 2.431 179.798 177.584 -0.361 0.000 1.175 175 A CA 1.627 53.359 52.037 -0.508 0.000 0.628 175 A CB -0.535 18.247 19.000 -0.362 0.000 0.814 175 A HN 0.430 nan 8.150 nan 0.000 0.444 176 R N 0.258 120.651 120.500 -0.177 0.000 2.081 176 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 176 R C 2.021 178.282 176.300 -0.066 0.000 1.131 176 R CA 2.017 58.049 56.100 -0.114 0.000 0.960 176 R CB -0.460 29.781 30.300 -0.099 0.000 0.856 176 R HN 0.539 nan 8.270 nan 0.000 0.436 177 E N -0.007 120.154 120.200 -0.064 0.000 2.077 177 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 177 E C 1.710 178.327 176.600 0.029 0.000 0.989 177 E CA 1.742 58.138 56.400 -0.006 0.000 0.800 177 E CB -0.432 29.271 29.700 0.005 0.000 0.746 177 E HN 0.383 nan 8.360 nan 0.000 0.452 178 A N 0.859 123.647 122.820 -0.054 0.000 1.877 178 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 178 A C 2.477 180.034 177.584 -0.045 0.000 1.186 178 A CA 2.278 54.286 52.037 -0.049 0.000 0.620 178 A CB -1.128 17.809 19.000 -0.106 0.000 0.822 178 A HN 0.416 nan 8.150 nan 0.000 0.443 179 A N -1.825 120.938 122.820 -0.095 0.000 1.898 179 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 179 A C 2.113 179.700 177.584 0.006 0.000 1.181 179 A CA 1.559 53.559 52.037 -0.061 0.000 0.620 179 A CB -0.838 18.105 19.000 -0.094 0.000 0.819 179 A HN 0.688 nan 8.150 nan 0.000 0.442 180 Y N 0.726 120.981 120.300 -0.075 0.000 2.241 180 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 180 Y C 1.737 177.615 175.900 -0.036 0.000 1.166 180 Y CA 2.206 60.278 58.100 -0.048 0.000 1.203 180 Y CB -0.062 38.372 38.460 -0.044 0.000 0.977 180 Y HN 0.267 nan 8.280 nan 0.000 0.529 181 K N -1.000 119.427 120.400 0.045 0.000 2.417 181 K HA 0.265 4.584 4.320 -0.001 0.000 0.196 181 K C 1.033 177.603 176.600 -0.051 0.000 1.023 181 K CA 0.549 56.826 56.287 -0.016 0.000 1.122 181 K CB 0.290 32.818 32.500 0.046 0.000 0.850 181 K HN 0.446 nan 8.250 nan 0.000 0.521 182 G N 1.083 109.846 108.800 -0.063 0.000 2.211 182 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.201 182 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.201 182 G C 0.240 175.112 174.900 -0.046 0.000 0.997 182 G CA -0.272 44.789 45.100 -0.066 0.000 0.652 182 G HN 0.370 nan 8.290 nan 0.000 0.500 183 C N 2.537 121.819 119.300 -0.029 0.000 2.590 183 C HA 0.514 4.974 4.460 -0.001 0.000 0.411 183 C C 1.619 176.605 174.990 -0.006 0.000 1.420 183 C CA 0.902 59.916 59.018 -0.007 0.000 1.643 183 C CB -0.429 27.324 27.740 0.022 0.000 2.528 183 C HN 0.669 nan 8.230 nan 0.000 0.606 184 N N 3.290 122.002 118.700 0.020 0.000 2.171 184 N HA 0.156 4.895 4.740 -0.001 0.000 0.212 184 N C -0.768 174.833 175.510 0.152 0.000 1.184 184 N CA 0.022 53.103 53.050 0.053 0.000 0.888 184 N CB 0.370 38.874 38.487 0.029 0.000 1.038 184 N HN 0.398 nan 8.380 nan 0.000 0.517 185 V N 1.826 121.820 119.914 0.134 0.000 2.398 185 V HA 0.258 4.378 4.120 -0.001 0.000 0.282 185 V C -1.643 174.553 176.094 0.170 0.000 1.014 185 V CA -0.881 61.522 62.300 0.173 0.000 0.838 185 V CB 0.748 32.651 31.823 0.134 0.000 1.018 185 V HN 0.124 nan 8.190 nan 0.000 0.432 186 Y N 6.021 126.336 120.300 0.025 0.000 2.404 186 Y HA 0.609 5.158 4.550 -0.001 0.000 0.344 186 Y C 0.033 175.913 175.900 -0.034 0.000 0.970 186 Y CA -1.183 56.904 58.100 -0.021 0.000 1.180 186 Y CB 0.797 39.243 38.460 -0.022 0.000 1.138 186 Y HN 0.544 nan 8.280 nan 0.000 0.510 187 I N 6.778 127.180 120.570 -0.280 0.000 2.385 187 I HA 0.421 4.590 4.170 -0.001 0.000 0.294 187 I C -0.026 175.839 176.117 -0.420 0.000 0.988 187 I CA -0.647 60.489 61.300 -0.274 0.000 1.265 187 I CB 1.288 39.183 38.000 -0.175 0.000 1.388 187 I HN 0.431 nan 8.210 nan 0.000 0.480 188 R N 7.763 128.098 120.500 -0.275 0.000 2.412 188 R HA 0.469 4.808 4.340 -0.001 0.000 0.304 188 R C -0.878 175.405 176.300 -0.029 0.000 1.066 188 R CA -0.572 55.408 56.100 -0.200 0.000 0.923 188 R CB 0.887 31.076 30.300 -0.185 0.000 1.156 188 R HN 0.752 nan 8.270 nan 0.000 0.513 189 I N 0.260 120.799 120.570 -0.051 0.000 2.428 189 I HA 0.523 4.692 4.170 -0.001 0.000 0.289 189 I C -0.449 175.664 176.117 -0.007 0.000 1.019 189 I CA -0.213 61.075 61.300 -0.020 0.000 1.351 189 I CB 1.908 39.866 38.000 -0.070 0.000 1.412 189 I HN 0.371 nan 8.210 nan 0.000 0.513 190 S N 3.165 118.871 115.700 0.010 0.000 2.546 190 S HA 0.794 5.264 4.470 -0.001 0.000 0.274 190 S C -0.188 174.362 174.600 -0.083 0.000 1.121 190 S CA -0.285 57.890 58.200 -0.042 0.000 0.887 190 S CB 1.786 65.055 63.200 0.115 0.000 1.094 190 S HN 1.041 nan 8.310 nan 0.000 0.474 191 G N 2.587 111.307 108.800 -0.134 0.000 4.904 191 G HA2 0.388 4.347 3.960 -0.001 0.000 0.265 191 G HA3 0.388 4.347 3.960 -0.001 0.000 0.265 191 G C -0.437 174.423 174.900 -0.066 0.000 1.227 191 G CA -0.197 44.925 45.100 0.037 0.000 0.926 191 G HN 0.537 nan 8.290 nan 0.000 0.581 192 Y N 1.663 121.851 120.300 -0.186 0.000 3.081 192 Y HA 0.485 5.034 4.550 -0.001 0.000 0.520 192 Y C 1.645 177.444 175.900 -0.169 0.000 1.414 192 Y CA 0.637 58.583 58.100 -0.258 0.000 2.180 192 Y CB -0.047 38.202 38.460 -0.352 0.000 1.747 192 Y HN 0.376 nan 8.280 nan 0.000 0.671 196 V N 1.577 121.512 119.914 0.035 0.000 3.017 196 V HA 0.207 4.327 4.120 -0.001 0.000 0.354 196 V C 0.789 176.859 176.094 -0.041 0.000 1.389 196 V CA 0.586 62.851 62.300 -0.057 0.000 1.163 196 V CB 0.605 32.264 31.823 -0.273 0.000 1.178 196 V HN 0.418 nan 8.190 nan 0.000 0.547 197 N N 0.958 119.673 118.700 0.024 0.000 2.104 197 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 197 N C 1.329 176.933 175.510 0.156 0.000 1.024 197 N CA 2.537 55.632 53.050 0.074 0.000 0.853 197 N CB 0.141 38.673 38.487 0.075 0.000 1.008 197 N HN 0.527 nan 8.380 nan 0.000 0.424 198 D N -0.347 120.122 120.400 0.116 0.000 2.123 198 D HA -0.077 4.563 4.640 -0.001 0.000 0.200 198 D C 1.784 178.153 176.300 0.116 0.000 0.976 198 D CA 0.858 54.925 54.000 0.112 0.000 0.831 198 D CB -0.327 40.520 40.800 0.078 0.000 0.974 198 D HN 0.391 nan 8.370 nan 0.000 0.469 199 Q N -0.729 119.134 119.800 0.105 0.000 2.297 199 Q HA -0.066 4.273 4.340 -0.001 0.000 0.204 199 Q C 1.640 177.715 176.000 0.125 0.000 0.962 199 Q CA 0.474 56.332 55.803 0.092 0.000 0.879 199 Q CB -0.215 28.568 28.738 0.075 0.000 0.947 199 Q HN 0.391 nan 8.270 nan 0.000 0.462 200 W N 0.510 121.784 121.300 -0.043 0.000 2.379 200 W HA -0.062 4.597 4.660 -0.001 0.000 0.307 200 W C 1.447 177.975 176.519 0.015 0.000 1.200 200 W CA 1.142 58.475 57.345 -0.020 0.000 1.297 200 W CB -0.164 29.280 29.460 -0.026 0.000 1.140 200 W HN 0.057 nan 8.180 nan 0.000 0.507 201 I N 0.201 120.871 120.570 0.167 0.000 2.286 201 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 201 I C 2.343 178.428 176.117 -0.053 0.000 1.115 201 I CA 1.126 62.432 61.300 0.011 0.000 1.392 201 I CB -0.733 37.334 38.000 0.110 0.000 1.065 201 I HN 0.048 nan 8.210 nan 0.000 0.418 202 L N 0.672 121.892 121.223 -0.005 0.000 2.017 202 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 202 L C 2.637 179.480 176.870 -0.044 0.000 1.073 202 L CA 2.556 57.387 54.840 -0.015 0.000 0.745 202 L CB -0.961 41.109 42.059 0.018 0.000 0.894 202 L HN 0.388 nan 8.230 nan 0.000 0.432 203 T N -3.740 110.781 114.554 -0.054 0.000 2.985 203 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 203 T C 1.757 176.396 174.700 -0.101 0.000 1.076 203 T CA 0.858 62.927 62.100 -0.051 0.000 1.135 203 T CB -0.608 68.250 68.868 -0.017 0.000 0.890 203 T HN 0.292 nan 8.240 nan 0.000 0.480 204 N N 1.652 120.222 118.700 -0.217 0.000 2.223 204 N HA 0.012 4.751 4.740 -0.001 0.000 0.185 204 N C 2.044 177.482 175.510 -0.120 0.000 1.016 204 N CA 0.922 53.830 53.050 -0.237 0.000 0.863 204 N CB -0.240 37.984 38.487 -0.438 0.000 0.983 204 N HN 0.533 nan 8.380 nan 0.000 0.429 205 R N 0.221 120.658 120.500 -0.105 0.000 2.075 205 R HA 0.037 4.376 4.340 -0.001 0.000 0.226 205 R C 2.395 178.665 176.300 -0.050 0.000 1.114 205 R CA 1.323 57.381 56.100 -0.070 0.000 0.972 205 R CB -0.215 30.040 30.300 -0.076 0.000 0.869 205 R HN 0.309 nan 8.270 nan 0.000 0.437 206 S N 1.069 116.718 115.700 -0.085 0.000 2.371 206 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 206 S C 1.652 176.149 174.600 -0.171 0.000 1.029 206 S CA 0.975 59.056 58.200 -0.198 0.000 0.978 206 S CB -0.308 62.780 63.200 -0.185 0.000 0.833 206 S HN 0.200 nan 8.310 nan 0.000 0.466 207 N N 2.764 121.450 118.700 -0.023 0.000 2.205 207 N HA 0.026 4.765 4.740 -0.001 0.000 0.186 207 N C 1.869 177.380 175.510 0.003 0.000 1.015 207 N CA 1.520 54.586 53.050 0.027 0.000 0.862 207 N CB -0.886 37.660 38.487 0.098 0.000 0.986 207 N HN 0.651 nan 8.380 nan 0.000 0.429 208 A N 0.660 123.490 122.820 0.016 0.000 1.854 208 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 208 A C 2.111 179.725 177.584 0.051 0.000 1.192 208 A CA 1.014 53.068 52.037 0.029 0.000 0.611 208 A CB -1.121 17.891 19.000 0.020 0.000 0.832 208 A HN 0.592 nan 8.150 nan 0.000 0.442 209 W N 0.267 121.500 121.300 -0.111 0.000 2.381 209 W HA -0.193 4.467 4.660 -0.001 0.000 0.301 209 W C 1.837 178.366 176.519 0.016 0.000 1.205 209 W CA 1.886 59.187 57.345 -0.074 0.000 1.285 209 W CB -0.526 28.858 29.460 -0.128 0.000 1.133 209 W HN 0.520 nan 8.180 nan 0.000 0.521 210 H N 0.528 119.477 119.070 -0.202 0.000 2.457 210 H HA -0.104 4.451 4.556 -0.001 0.000 0.297 210 H C 1.301 176.439 175.328 -0.316 0.000 1.092 210 H CA 1.578 57.447 56.048 -0.299 0.000 1.309 210 H CB -0.372 29.331 29.762 -0.098 0.000 1.382 210 H HN 0.298 nan 8.280 nan 0.000 0.535 211 N N -0.427 118.196 118.700 -0.128 0.000 2.159 211 N HA 0.072 4.811 4.740 -0.001 0.000 0.217 211 N C 0.091 175.508 175.510 -0.154 0.000 1.223 211 N CA -0.042 52.930 53.050 -0.129 0.000 0.896 211 N CB 1.581 40.000 38.487 -0.113 0.000 1.064 211 N HN 0.133 nan 8.380 nan 0.000 0.518 212 L N 1.228 122.343 121.223 -0.179 0.000 3.632 212 L HA -0.213 4.127 4.340 -0.001 0.000 0.510 212 L C -0.353 176.452 176.870 -0.109 0.000 1.299 212 L CA 0.517 55.265 54.840 -0.153 0.000 0.829 212 L CB -1.588 40.289 42.059 -0.302 0.000 1.559 212 L HN 0.322 nan 8.230 nan 0.000 0.857 213 M N -2.682 116.901 119.600 -0.028 0.000 2.575 213 M HA 0.590 5.069 4.480 -0.001 0.000 0.284 213 M C -0.634 175.701 176.300 0.058 0.000 1.253 213 M CA -1.002 54.309 55.300 0.019 0.000 0.861 213 M CB 1.727 34.336 32.600 0.014 0.000 1.733 213 M HN -0.065 nan 8.290 nan 0.000 0.462 214 Y N 0.773 121.136 120.300 0.105 0.000 2.357 214 Y HA 0.474 5.023 4.550 -0.001 0.000 0.340 214 Y C 0.696 176.643 175.900 0.078 0.000 1.260 214 Y CA 0.617 58.770 58.100 0.088 0.000 1.425 214 Y CB 1.044 39.538 38.460 0.056 0.000 1.326 214 Y HN 0.708 nan 8.280 nan 0.000 0.580 215 T N -0.717 113.961 114.554 0.205 0.000 2.881 215 T HA 0.655 5.005 4.350 -0.001 0.000 0.291 215 T C -1.311 173.415 174.700 0.044 0.000 0.990 215 T CA -0.895 61.278 62.100 0.122 0.000 0.976 215 T CB 0.680 69.590 68.868 0.071 0.000 0.970 215 T HN 0.309 nan 8.240 nan 0.000 0.438 216 V N 3.067 122.981 119.914 0.001 0.000 2.378 216 V HA 0.694 4.813 4.120 -0.001 0.000 0.288 216 V C -0.133 175.914 176.094 -0.078 0.000 1.016 216 V CA -0.592 61.683 62.300 -0.042 0.000 0.840 216 V CB 1.293 33.093 31.823 -0.040 0.000 0.994 216 V HN 1.102 nan 8.190 nan 0.000 0.431 217 S N 3.236 118.892 115.700 -0.073 0.000 2.548 217 S HA 0.829 5.299 4.470 -0.001 0.000 0.286 217 S C -0.913 173.806 174.600 0.199 0.000 1.098 217 S CA -0.713 57.475 58.200 -0.020 0.000 0.930 217 S CB 2.352 65.383 63.200 -0.281 0.000 1.070 217 S HN 0.655 nan 8.310 nan 0.000 0.480 218 V N 2.465 122.574 119.914 0.324 0.000 2.817 218 V HA 0.556 4.675 4.120 -0.001 0.000 0.303 218 V C -1.428 174.786 176.094 0.200 0.000 1.151 218 V CA -0.593 61.875 62.300 0.280 0.000 0.929 218 V CB 2.120 33.983 31.823 0.066 0.000 1.030 218 V HN 0.931 nan 8.190 nan 0.000 0.427 219 N N 3.799 122.497 118.700 -0.003 0.000 2.466 219 N HA 0.642 5.381 4.740 -0.001 0.000 0.294 219 N C -0.331 175.125 175.510 -0.091 0.000 1.129 219 N CA -0.527 52.417 53.050 -0.178 0.000 0.931 219 N CB 1.595 39.732 38.487 -0.583 0.000 1.193 219 N HN 0.729 nan 8.380 nan 0.000 0.500 220 L N 1.762 122.951 121.223 -0.057 0.000 2.416 220 L HA 0.591 4.931 4.340 -0.001 0.000 0.212 220 L C -0.570 176.264 176.870 -0.060 0.000 1.200 220 L CA 0.209 55.044 54.840 -0.008 0.000 0.841 220 L CB 0.234 42.326 42.059 0.055 0.000 1.299 220 L HN 0.709 nan 8.230 nan 0.000 0.538 221 A N 0.759 123.532 122.820 -0.078 0.000 2.686 221 A HA 0.633 4.952 4.320 -0.001 0.000 0.299 221 A C -0.318 177.199 177.584 -0.111 0.000 1.151 221 A CA 0.177 52.144 52.037 -0.118 0.000 0.851 221 A CB -0.087 18.797 19.000 -0.193 0.000 1.448 221 A HN 1.569 nan 8.150 nan 0.000 0.404 222 G N 0.948 109.681 108.800 -0.111 0.000 2.576 222 G HA2 0.413 4.373 3.960 -0.001 0.000 0.686 222 G HA3 0.413 4.373 3.960 -0.001 0.000 0.686 222 G C -0.602 174.235 174.900 -0.104 0.000 1.242 222 G CA 0.256 45.267 45.100 -0.148 0.000 0.819 222 G HN 2.223 nan 8.290 nan 0.000 0.655 223 Y N -2.043 118.287 120.300 0.051 0.000 3.034 223 Y HA 0.227 4.776 4.550 -0.001 0.000 0.333 223 Y C 0.873 176.803 175.900 0.049 0.000 0.920 223 Y CA 0.235 58.357 58.100 0.036 0.000 1.044 223 Y CB -0.730 37.705 38.460 -0.041 0.000 1.413 223 Y HN 0.663 nan 8.280 nan 0.000 0.543 224 D N 2.105 122.753 120.400 0.413 0.000 2.346 224 D HA 0.047 4.686 4.640 -0.001 0.000 0.248 224 D C 0.326 176.720 176.300 0.157 0.000 1.173 224 D CA 1.020 55.247 54.000 0.378 0.000 0.878 224 D CB -0.644 40.419 40.800 0.437 0.000 0.919 224 D HN 0.661 nan 8.370 nan 0.000 0.513 225 N N -1.620 117.138 118.700 0.095 0.000 2.967 225 N HA -0.191 4.548 4.740 -0.001 0.000 0.212 225 N C 0.487 175.982 175.510 -0.024 0.000 0.884 225 N CA 1.157 54.236 53.050 0.047 0.000 1.030 225 N CB -0.727 37.794 38.487 0.057 0.000 1.018 225 N HN 0.271 nan 8.380 nan 0.000 0.596 226 V N -1.747 118.102 119.914 -0.109 0.000 3.110 226 V HA 0.229 4.349 4.120 -0.001 0.000 0.233 226 V C 0.197 176.007 176.094 -0.474 0.000 1.550 226 V CA -0.118 62.053 62.300 -0.217 0.000 1.186 226 V CB 0.015 31.817 31.823 -0.034 0.000 1.052 226 V HN 0.179 nan 8.190 nan 0.000 0.452 227 F N 1.612 121.305 119.950 -0.429 0.000 2.529 227 F HA 0.428 4.954 4.527 -0.001 0.000 0.365 227 F C 0.457 175.876 175.800 -0.636 0.000 1.102 227 F CA -0.436 57.351 58.000 -0.355 0.000 1.271 227 F CB 0.596 39.498 39.000 -0.164 0.000 1.120 227 F HN 0.120 nan 8.300 nan 0.000 0.579 228 Y N 3.955 123.980 120.300 -0.459 0.000 2.515 228 Y HA 0.209 4.758 4.550 -0.001 0.000 0.267 228 Y C -0.447 174.916 175.900 -0.895 0.000 1.058 228 Y CA -0.537 57.090 58.100 -0.789 0.000 1.231 228 Y CB -0.693 37.299 38.460 -0.780 0.000 1.350 228 Y HN 0.429 nan 8.280 nan 0.000 0.554 229 Y N -0.214 119.857 120.300 -0.383 0.000 2.736 229 Y HA 0.353 4.903 4.550 -0.001 0.000 0.339 229 Y C -0.683 175.008 175.900 -0.349 0.000 1.301 229 Y CA -0.731 57.291 58.100 -0.129 0.000 1.676 229 Y CB -0.726 37.846 38.460 0.186 0.000 1.725 229 Y HN -0.089 nan 8.280 nan 0.000 0.466 230 F N 2.056 121.813 119.950 -0.323 0.000 2.329 230 F HA 0.550 5.076 4.527 -0.001 0.000 0.362 230 F C 1.014 176.723 175.800 -0.152 0.000 1.113 230 F CA -0.521 57.318 58.000 -0.268 0.000 1.212 230 F CB 0.334 39.081 39.000 -0.421 0.000 1.509 230 F HN 0.616 nan 8.300 nan 0.000 0.546 234 Q N 2.141 122.014 119.800 0.120 0.000 2.271 234 Q HA 0.615 4.955 4.340 -0.001 0.000 0.268 234 Q C -1.352 174.622 176.000 -0.043 0.000 1.021 234 Q CA -0.818 54.989 55.803 0.007 0.000 0.802 234 Q CB 2.077 30.757 28.738 -0.097 0.000 1.282 234 Q HN 0.524 nan 8.270 nan 0.000 0.431 235 I N 3.334 123.889 120.570 -0.025 0.000 2.355 235 I HA 0.440 4.609 4.170 -0.001 0.000 0.288 235 I C -0.721 175.401 176.117 0.007 0.000 0.999 235 I CA -0.732 60.560 61.300 -0.014 0.000 1.163 235 I CB 1.407 39.389 38.000 -0.030 0.000 1.316 235 I HN 0.603 nan 8.210 nan 0.000 0.454 236 C N 4.708 124.022 119.300 0.025 0.000 2.382 236 C HA 0.407 4.867 4.460 -0.001 0.000 0.327 236 C C 0.588 175.583 174.990 0.008 0.000 1.250 236 C CA -0.778 58.240 59.018 0.000 0.000 1.707 236 C CB 0.959 28.677 27.740 -0.037 0.000 2.272 236 C HN 0.692 nan 8.230 nan 0.000 0.506 237 N N 0.563 119.202 118.700 -0.101 0.000 2.326 237 N HA 0.150 4.889 4.740 -0.001 0.000 0.239 237 N C 0.791 176.033 175.510 -0.447 0.000 1.301 237 N CA -0.446 52.391 53.050 -0.356 0.000 0.909 237 N CB 0.224 38.505 38.487 -0.344 0.000 1.156 237 N HN 0.622 nan 8.380 nan 0.000 0.462 238 F N -0.643 118.941 119.950 -0.610 0.000 2.451 238 F HA 0.074 4.600 4.527 -0.001 0.000 0.299 238 F C 1.272 177.025 175.800 -0.079 0.000 1.101 238 F CA 0.415 58.179 58.000 -0.393 0.000 1.436 238 F CB -0.409 38.303 39.000 -0.480 0.000 1.074 238 F HN 0.411 nan 8.300 nan 0.000 0.553 239 D N -0.749 119.414 120.400 -0.394 0.000 2.339 239 D HA 0.240 4.880 4.640 -0.001 0.000 0.217 239 D C 1.872 178.266 176.300 0.156 0.000 1.050 239 D CA 0.484 54.580 54.000 0.159 0.000 0.856 239 D CB 0.052 40.867 40.800 0.025 0.000 0.922 239 D HN 0.454 nan 8.370 nan 0.000 0.518 240 G N -0.353 108.457 108.800 0.016 0.000 2.213 240 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 240 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 240 G C 0.430 175.277 174.900 -0.089 0.000 0.991 240 G CA 0.117 45.213 45.100 -0.007 0.000 0.629 240 G HN 0.416 nan 8.290 nan 0.000 0.517 241 T N 2.914 117.393 114.554 -0.126 0.000 2.853 241 T HA 0.438 4.788 4.350 -0.001 0.000 0.298 241 T C 0.695 175.348 174.700 -0.079 0.000 0.978 241 T CA 0.906 62.939 62.100 -0.111 0.000 1.152 241 T CB 1.035 69.831 68.868 -0.120 0.000 0.914 241 T HN 0.281 nan 8.240 nan 0.000 0.539 242 T N 4.851 119.371 114.554 -0.057 0.000 2.834 242 T HA 0.187 4.537 4.350 -0.001 0.000 0.298 242 T C 1.407 176.096 174.700 -0.018 0.000 0.966 242 T CA -0.284 61.796 62.100 -0.034 0.000 1.141 242 T CB 0.333 69.187 68.868 -0.022 0.000 0.905 242 T HN 0.427 nan 8.240 nan 0.000 0.535 243 L N 3.108 124.328 121.223 -0.005 0.000 2.362 243 L HA 0.290 4.630 4.340 -0.001 0.000 0.204 243 L C 0.153 177.030 176.870 0.012 0.000 1.060 243 L CA 0.158 55.002 54.840 0.007 0.000 0.827 243 L CB 0.283 42.354 42.059 0.020 0.000 1.027 243 L HN 0.368 nan 8.230 nan 0.000 0.474 244 V N -0.227 119.693 119.914 0.010 0.000 2.709 244 V HA 0.520 4.639 4.120 -0.001 0.000 0.308 244 V C -1.175 174.941 176.094 0.037 0.000 1.062 244 V CA -0.566 61.746 62.300 0.020 0.000 0.901 244 V CB 1.910 33.731 31.823 -0.003 0.000 1.003 244 V HN 0.099 nan 8.190 nan 0.000 0.425 245 Q N 1.888 121.729 119.800 0.068 0.000 2.263 245 Q HA 0.648 4.988 4.340 -0.001 0.000 0.266 245 Q C -0.267 175.811 176.000 0.130 0.000 1.002 245 Q CA 0.012 55.875 55.803 0.100 0.000 0.790 245 Q CB 1.982 30.783 28.738 0.104 0.000 1.272 245 Q HN 1.054 nan 8.270 nan 0.000 0.435 246 G N 3.376 112.234 108.800 0.097 0.000 2.467 246 G HA2 0.493 4.452 3.960 -0.001 0.000 0.257 246 G HA3 0.493 4.452 3.960 -0.001 0.000 0.257 246 G C -0.580 174.353 174.900 0.055 0.000 1.227 246 G CA -0.138 44.962 45.100 0.000 0.000 0.835 246 G HN 0.759 nan 8.290 nan 0.000 0.556 250 P HA 0.103 nan 4.420 nan 0.000 0.271 250 P C -0.243 177.028 177.300 -0.048 0.000 1.216 250 P CA 0.496 63.467 63.100 -0.215 0.000 0.776 250 P CB 0.427 31.869 31.700 -0.431 0.000 0.881 251 W N -1.601 119.632 121.300 -0.112 0.000 1.619 251 W HA -0.165 4.494 4.660 -0.001 0.000 0.250 251 W C 0.479 176.979 176.519 -0.031 0.000 1.014 251 W CA 0.297 57.601 57.345 -0.068 0.000 0.427 251 W CB -1.637 27.778 29.460 -0.075 0.000 2.027 251 W HN 0.404 nan 8.180 nan 0.000 1.216 252 E N 1.573 121.857 120.200 0.140 0.000 2.344 252 E HA 0.317 4.667 4.350 -0.001 0.000 0.270 252 E C 0.161 176.779 176.600 0.030 0.000 1.021 252 E CA -0.070 56.363 56.400 0.055 0.000 0.887 252 E CB 0.304 29.978 29.700 -0.043 0.000 0.997 252 E HN 0.113 nan 8.360 nan 0.000 0.429 253 I N 4.603 125.184 120.570 0.019 0.000 2.336 253 I HA 0.201 4.370 4.170 -0.001 0.000 0.292 253 I C -0.563 175.506 176.117 -0.079 0.000 0.991 253 I CA -0.933 60.344 61.300 -0.038 0.000 1.227 253 I CB 1.633 39.614 38.000 -0.031 0.000 1.366 253 I HN 0.234 nan 8.210 nan 0.000 0.466 254 V N 5.437 125.287 119.914 -0.108 0.000 2.347 254 V HA 0.431 4.550 4.120 -0.001 0.000 0.280 254 V C 0.312 176.311 176.094 -0.158 0.000 1.021 254 V CA -0.295 61.947 62.300 -0.097 0.000 0.847 254 V CB 1.558 33.350 31.823 -0.051 0.000 0.990 254 V HN 0.910 nan 8.190 nan 0.000 0.444 255 T N 1.449 115.908 114.554 -0.158 0.000 2.930 255 T HA 0.968 5.317 4.350 -0.001 0.000 0.290 255 T C -0.154 174.462 174.700 -0.141 0.000 1.052 255 T CA -0.460 61.516 62.100 -0.208 0.000 1.017 255 T CB 2.280 70.964 68.868 -0.306 0.000 1.137 255 T HN 1.238 nan 8.240 nan 0.000 0.511 256 G N 0.304 108.998 108.800 -0.177 0.000 2.377 256 G HA2 0.453 4.413 3.960 -0.001 0.000 0.297 256 G HA3 0.453 4.413 3.960 -0.001 0.000 0.297 256 G C -1.855 172.854 174.900 -0.318 0.000 1.547 256 G CA -0.940 44.047 45.100 -0.188 0.000 0.833 256 G HN 0.810 nan 8.290 nan 0.000 0.583 257 E N -0.188 119.796 120.200 -0.361 0.000 2.227 257 E HA 0.483 4.833 4.350 -0.001 0.000 0.282 257 E C -0.613 175.399 176.600 -0.979 0.000 1.015 257 E CA -0.429 55.608 56.400 -0.605 0.000 0.823 257 E CB 1.960 31.391 29.700 -0.448 0.000 1.081 257 E HN 0.256 nan 8.360 nan 0.000 0.396 258 I N 3.031 122.853 120.570 -1.246 0.000 2.404 258 I HA 0.141 4.311 4.170 -0.001 0.000 0.293 258 I C -1.016 174.413 176.117 -1.147 0.000 0.992 258 I CA -0.509 59.958 61.300 -1.389 0.000 1.149 258 I CB 0.711 37.825 38.000 -1.475 0.000 1.315 258 I HN 0.401 nan 8.210 nan 0.000 0.446 259 Y N 6.927 126.942 120.300 -0.475 0.000 2.919 259 Y HA 0.386 4.936 4.550 -0.001 0.000 0.341 259 Y C -1.869 174.050 175.900 0.031 0.000 1.045 259 Y CA -2.675 55.356 58.100 -0.115 0.000 1.218 259 Y CB 0.206 38.692 38.460 0.043 0.000 1.137 259 Y HN 0.494 nan 8.280 nan 0.000 0.577 260 P HA -0.154 nan 4.420 nan 0.000 0.222 260 P C 1.624 178.977 177.300 0.088 0.000 1.147 260 P CA 1.082 64.270 63.100 0.147 0.000 0.790 260 P CB 0.538 32.301 31.700 0.105 0.000 0.780 261 K N -0.417 120.028 120.400 0.076 0.000 2.147 261 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 261 K C 1.903 178.466 176.600 -0.061 0.000 1.049 261 K CA 1.414 57.704 56.287 0.005 0.000 0.936 261 K CB -0.743 31.770 32.500 0.021 0.000 0.722 261 K HN -0.052 nan 8.250 nan 0.000 0.446 262 M N -0.306 119.282 119.600 -0.019 0.000 2.229 262 M HA 0.015 4.495 4.480 -0.001 0.000 0.264 262 M C 2.150 178.058 176.300 -0.655 0.000 1.063 262 M CA 1.468 56.673 55.300 -0.158 0.000 1.114 262 M CB -0.993 31.667 32.600 0.099 0.000 1.387 262 M HN 0.242 nan 8.290 nan 0.000 0.420 263 A N 0.286 122.755 122.820 -0.585 0.000 1.897 263 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 263 A C 1.878 179.135 177.584 -0.545 0.000 1.181 263 A CA 1.599 53.126 52.037 -0.851 0.000 0.620 263 A CB -0.575 18.240 19.000 -0.310 0.000 0.821 263 A HN 0.318 nan 8.150 nan 0.000 0.443 264 D N 0.424 120.643 120.400 -0.301 0.000 2.104 264 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 264 D C 1.651 177.794 176.300 -0.261 0.000 0.994 264 D CA 1.374 55.239 54.000 -0.225 0.000 0.830 264 D CB -0.349 40.372 40.800 -0.132 0.000 0.959 264 D HN 0.336 nan 8.370 nan 0.000 0.452 265 N N 0.413 118.953 118.700 -0.265 0.000 2.166 265 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 265 N C 1.647 176.977 175.510 -0.301 0.000 1.019 265 N CA 1.244 54.162 53.050 -0.220 0.000 0.856 265 N CB -0.436 37.961 38.487 -0.151 0.000 0.993 265 N HN 0.149 nan 8.380 nan 0.000 0.426 266 A N 1.339 123.818 122.820 -0.567 0.000 1.902 266 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 266 A C 2.227 179.415 177.584 -0.658 0.000 1.181 266 A CA 1.325 52.788 52.037 -0.956 0.000 0.623 266 A CB -0.450 17.621 19.000 -1.548 0.000 0.818 266 A HN 0.250 nan 8.150 nan 0.000 0.443 267 R N -0.572 119.643 120.500 -0.475 0.000 2.096 267 R HA -0.020 4.319 4.340 -0.001 0.000 0.235 267 R C 1.934 178.120 176.300 -0.190 0.000 1.127 267 R CA 1.428 57.361 56.100 -0.279 0.000 0.968 267 R CB -0.415 29.746 30.300 -0.232 0.000 0.861 267 R HN 0.514 nan 8.270 nan 0.000 0.440 268 L N -0.663 120.452 121.223 -0.181 0.000 2.209 268 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 268 L C 2.480 179.301 176.870 -0.081 0.000 1.094 268 L CA 0.935 55.696 54.840 -0.132 0.000 0.790 268 L CB -0.223 41.768 42.059 -0.113 0.000 0.932 268 L HN 0.192 nan 8.230 nan 0.000 0.447 269 S N -1.433 114.249 115.700 -0.030 0.000 2.468 269 S HA 0.000 4.470 4.470 -0.001 0.000 0.226 269 S C 0.500 175.237 174.600 0.229 0.000 1.051 269 S CA -0.403 57.852 58.200 0.091 0.000 0.943 269 S CB 0.009 63.295 63.200 0.144 0.000 0.810 269 S HN 0.191 nan 8.310 nan 0.000 0.509 270 W N 1.812 123.085 121.300 -0.046 0.000 2.181 270 W HA 0.540 5.199 4.660 -0.001 0.000 0.335 270 W C 1.360 177.860 176.519 -0.032 0.000 1.310 270 W CA -0.272 57.065 57.345 -0.014 0.000 1.226 270 W CB 0.008 29.477 29.460 0.014 0.000 1.155 270 W HN 0.317 nan 8.180 nan 0.000 0.565 271 G N 1.217 110.110 108.800 0.154 0.000 2.613 271 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.218 271 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.218 271 G C 1.138 176.095 174.900 0.097 0.000 1.508 271 G CA -0.223 44.928 45.100 0.086 0.000 0.788 271 G HN 0.416 nan 8.290 nan 0.000 0.603 272 L N 0.861 122.110 121.223 0.043 0.000 2.189 272 L HA -0.068 4.272 4.340 -0.001 0.000 0.214 272 L C 2.183 179.112 176.870 0.098 0.000 1.097 272 L CA 1.279 56.147 54.840 0.047 0.000 0.764 272 L CB -0.138 41.917 42.059 -0.007 0.000 0.900 272 L HN 0.323 nan 8.230 nan 0.000 0.436 273 E N -1.846 118.430 120.200 0.127 0.000 2.481 273 E HA 0.038 4.387 4.350 -0.001 0.000 0.198 273 E C 0.424 177.234 176.600 0.350 0.000 1.027 273 E CA -0.119 56.443 56.400 0.271 0.000 0.900 273 E CB 0.049 29.823 29.700 0.124 0.000 0.993 273 E HN 0.112 nan 8.360 nan 0.000 0.482 274 N N 1.389 120.248 118.700 0.265 0.000 3.298 274 N HA 0.112 4.852 4.740 -0.001 0.000 0.292 274 N C -0.259 175.331 175.510 0.134 0.000 1.271 274 N CA 0.026 53.192 53.050 0.193 0.000 1.184 274 N CB -0.065 38.529 38.487 0.179 0.000 1.452 274 N HN 0.235 nan 8.380 nan 0.000 0.534 275 N N 0.817 119.533 118.700 0.027 0.000 2.188 275 N HA -0.090 4.649 4.740 -0.001 0.000 0.184 275 N C 1.808 177.328 175.510 0.016 0.000 1.018 275 N CA 0.602 53.657 53.050 0.008 0.000 0.858 275 N CB 0.381 38.823 38.487 -0.075 0.000 0.989 275 N HN 0.433 nan 8.380 nan 0.000 0.426 276 I N 0.007 120.576 120.570 -0.002 0.000 2.361 276 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 276 I C 1.941 178.131 176.117 0.121 0.000 1.133 276 I CA 1.182 62.498 61.300 0.026 0.000 1.413 276 I CB 0.016 38.014 38.000 -0.004 0.000 1.073 276 I HN 0.203 nan 8.210 nan 0.000 0.424 277 Y N 1.812 122.137 120.300 0.042 0.000 2.243 277 Y HA -0.181 4.368 4.550 -0.001 0.000 0.293 277 Y C 2.299 178.307 175.900 0.180 0.000 1.124 277 Y CA 1.559 59.727 58.100 0.113 0.000 1.159 277 Y CB -0.425 38.068 38.460 0.054 0.000 1.008 277 Y HN 0.208 nan 8.280 nan 0.000 0.527 278 N N 0.796 119.569 118.700 0.123 0.000 2.192 278 N HA -0.203 4.537 4.740 -0.001 0.000 0.188 278 N C 1.875 177.368 175.510 -0.028 0.000 1.013 278 N CA 1.466 54.540 53.050 0.041 0.000 0.863 278 N CB -0.715 37.829 38.487 0.095 0.000 0.990 278 N HN 0.430 nan 8.380 nan 0.000 0.430 279 L N 0.737 121.945 121.223 -0.025 0.000 2.079 279 L HA -0.039 4.300 4.340 -0.001 0.000 0.210 279 L C 1.776 178.587 176.870 -0.099 0.000 1.081 279 L CA 1.858 56.667 54.840 -0.051 0.000 0.752 279 L CB -0.834 41.198 42.059 -0.045 0.000 0.896 279 L HN 0.153 nan 8.230 nan 0.000 0.433 280 G N -3.214 105.489 108.800 -0.162 0.000 3.126 280 G HA2 0.027 3.986 3.960 -0.001 0.000 0.224 280 G HA3 0.027 3.986 3.960 -0.001 0.000 0.224 280 G C -0.307 174.214 174.900 -0.631 0.000 1.142 280 G CA 0.061 44.962 45.100 -0.331 0.000 0.759 280 G HN 0.606 nan 8.290 nan 0.000 0.550 281 H N -0.042 118.895 119.070 -0.222 0.000 2.616 281 H HA 0.328 4.884 4.556 -0.001 0.000 0.229 281 H C 0.637 175.886 175.328 -0.133 0.000 1.418 281 H CA -0.839 55.078 56.048 -0.218 0.000 1.248 281 H CB 0.349 29.785 29.762 -0.544 0.000 1.822 281 H HN 0.079 nan 8.280 nan 0.000 0.522 290 G N 0.054 108.868 108.800 0.023 0.000 2.756 290 G HA2 0.251 4.210 3.960 -0.001 0.000 0.678 290 G HA3 0.251 4.210 3.960 -0.001 0.000 0.678 290 G C -0.559 174.206 174.900 -0.225 0.000 1.349 290 G CA 0.010 45.090 45.100 -0.033 0.000 0.847 290 G HN 0.915 nan 8.290 nan 0.000 0.548 291 E N -0.477 119.617 120.200 -0.176 0.000 2.130 291 E HA 0.563 4.912 4.350 -0.001 0.000 0.284 291 E C 1.189 177.679 176.600 -0.183 0.000 1.018 291 E CA -0.192 56.077 56.400 -0.218 0.000 0.817 291 E CB 0.266 29.900 29.700 -0.109 0.000 1.078 291 E HN 0.566 nan 8.360 nan 0.000 0.396 292 H N 1.733 120.745 119.070 -0.096 0.000 2.502 292 H HA 0.023 4.579 4.556 -0.001 0.000 0.283 292 H C 0.003 175.264 175.328 -0.111 0.000 1.015 292 H CA 0.496 56.457 56.048 -0.146 0.000 1.298 292 H CB 0.426 30.115 29.762 -0.122 0.000 1.411 292 H HN 0.401 nan 8.280 nan 0.000 0.556 293 D N 0.385 120.795 120.400 0.017 0.000 2.343 293 D HA 0.128 4.767 4.640 -0.001 0.000 0.255 293 D C 0.768 177.053 176.300 -0.026 0.000 1.187 293 D CA -0.012 53.983 54.000 -0.007 0.000 0.875 293 D CB 1.150 41.944 40.800 -0.010 0.000 1.136 293 D HN 0.275 nan 8.370 nan 0.000 0.469 294 A N 3.315 126.117 122.820 -0.029 0.000 2.169 294 A HA 0.464 4.784 4.320 -0.001 0.000 0.212 294 A C 1.325 178.895 177.584 -0.023 0.000 1.153 294 A CA 0.809 52.827 52.037 -0.032 0.000 0.756 294 A CB -0.828 18.148 19.000 -0.039 0.000 0.813 294 A HN 0.997 nan 8.150 nan 0.000 0.471 300 K N 2.557 122.966 120.400 0.015 0.000 2.127 300 K HA -0.268 4.051 4.320 -0.001 0.000 0.212 300 K C 1.386 178.000 176.600 0.023 0.000 1.050 300 K CA 2.907 59.200 56.287 0.009 0.000 0.929 300 K CB -0.652 31.846 32.500 -0.002 0.000 0.715 300 K HN 0.618 nan 8.250 nan 0.000 0.457 301 D N -0.220 120.197 120.400 0.028 0.000 2.149 301 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 301 D C 1.792 178.146 176.300 0.091 0.000 0.990 301 D CA 1.117 55.140 54.000 0.038 0.000 0.839 301 D CB -0.232 40.567 40.800 -0.002 0.000 0.948 301 D HN 0.213 nan 8.370 nan 0.000 0.460 302 L N 0.697 122.003 121.223 0.137 0.000 2.093 302 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 302 L C 2.110 179.017 176.870 0.062 0.000 1.085 302 L CA 1.373 56.294 54.840 0.135 0.000 0.755 302 L CB -0.688 41.449 42.059 0.130 0.000 0.904 302 L HN -0.039 nan 8.230 nan 0.000 0.435 303 A N -0.644 122.198 122.820 0.038 0.000 1.902 303 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 303 A C 2.293 179.888 177.584 0.018 0.000 1.181 303 A CA 1.537 53.584 52.037 0.016 0.000 0.623 303 A CB -0.954 18.047 19.000 0.002 0.000 0.818 303 A HN 0.491 nan 8.150 nan 0.000 0.443 304 A N -1.845 120.989 122.820 0.023 0.000 2.208 304 A HA 0.415 4.735 4.320 -0.001 0.000 0.209 304 A C 1.686 179.285 177.584 0.026 0.000 1.161 304 A CA 1.165 53.213 52.037 0.019 0.000 0.782 304 A CB -0.888 18.120 19.000 0.014 0.000 0.816 304 A HN 1.937 nan 8.150 nan 0.000 0.477 305 G N -0.322 108.502 108.800 0.040 0.000 2.182 305 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.248 305 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.248 305 G C 0.285 175.218 174.900 0.056 0.000 1.042 305 G CA 0.553 45.681 45.100 0.047 0.000 0.775 305 G HN 0.546 nan 8.290 nan 0.000 0.501 306 K N -0.675 119.764 120.400 0.065 0.000 2.646 306 K HA 0.197 4.516 4.320 -0.001 0.000 0.206 306 K C 0.272 176.909 176.600 0.061 0.000 1.069 306 K CA -0.770 55.545 56.287 0.047 0.000 1.067 306 K CB 0.772 33.280 32.500 0.014 0.000 0.807 306 K HN 0.409 nan 8.250 nan 0.000 0.482 307 Y N 3.051 123.338 120.300 -0.021 0.000 2.745 307 Y HA -0.095 4.455 4.550 -0.001 0.000 0.335 307 Y C -0.284 175.582 175.900 -0.057 0.000 1.212 307 Y CA 0.776 58.856 58.100 -0.032 0.000 1.535 307 Y CB 0.224 38.679 38.460 -0.008 0.000 1.220 307 Y HN -0.097 nan 8.280 nan 0.000 0.531 308 K N 7.376 127.576 120.400 -0.333 0.000 2.601 308 K HA 0.388 4.708 4.320 -0.001 0.000 0.249 308 K C -1.568 174.749 176.600 -0.472 0.000 0.966 308 K CA -0.604 55.516 56.287 -0.278 0.000 0.827 308 K CB 0.849 33.250 32.500 -0.164 0.000 1.178 308 K HN 0.694 nan 8.250 nan 0.000 0.437 309 L N 5.658 126.566 121.223 -0.524 0.000 2.397 309 L HA 0.259 4.598 4.340 -0.001 0.000 0.271 309 L C -1.521 174.938 176.870 -0.685 0.000 1.148 309 L CA -1.872 52.474 54.840 -0.823 0.000 0.825 309 L CB 0.762 42.114 42.059 -1.178 0.000 1.117 309 L HN 0.555 nan 8.230 nan 0.000 0.456 310 P HA -0.117 nan 4.420 nan 0.000 0.228 310 P C 0.327 177.595 177.300 -0.054 0.000 1.151 310 P CA 0.957 63.912 63.100 -0.241 0.000 0.770 310 P CB 0.015 31.674 31.700 -0.069 0.000 0.786 311 W N -1.666 119.648 121.300 0.024 0.000 2.966 311 W HA 0.455 5.114 4.660 -0.001 0.000 0.406 311 W C 0.925 177.466 176.519 0.036 0.000 1.027 311 W CA -0.483 56.897 57.345 0.058 0.000 1.930 311 W CB -1.085 28.421 29.460 0.078 0.000 1.144 311 W HN -0.150 nan 8.180 nan 0.000 0.626 312 E N 1.180 121.342 120.200 -0.063 0.000 2.204 312 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 312 E C 1.014 177.613 176.600 -0.003 0.000 0.990 312 E CA 1.511 57.900 56.400 -0.019 0.000 0.821 312 E CB 0.013 29.655 29.700 -0.096 0.000 0.750 312 E HN 0.250 nan 8.360 nan 0.000 0.477 313 D N -0.220 120.118 120.400 -0.103 0.000 2.269 313 D HA -0.089 4.550 4.640 -0.001 0.000 0.208 313 D C 1.135 177.261 176.300 -0.289 0.000 0.963 313 D CA 0.982 54.834 54.000 -0.247 0.000 0.864 313 D CB 0.033 40.587 40.800 -0.409 0.000 0.936 313 D HN 0.309 nan 8.370 nan 0.000 0.505 314 H N -0.871 118.264 119.070 0.108 0.000 2.542 314 H HA 0.266 4.822 4.556 -0.001 0.000 0.283 314 H C 0.529 175.919 175.328 0.103 0.000 1.059 314 H CA -0.150 55.954 56.048 0.094 0.000 1.162 314 H CB 0.197 30.013 29.762 0.091 0.000 1.539 314 H HN 0.127 nan 8.280 nan 0.000 0.543 315 M N 0.584 120.298 119.600 0.191 0.000 2.233 315 M HA 0.073 4.552 4.480 -0.001 0.000 0.350 315 M C 1.112 177.480 176.300 0.114 0.000 1.176 315 M CA 0.202 55.604 55.300 0.170 0.000 1.150 315 M CB 1.384 34.100 32.600 0.193 0.000 1.530 315 M HN -0.120 nan 8.290 nan 0.000 0.459 316 K N 1.764 122.221 120.400 0.094 0.000 2.314 316 K HA 0.265 4.584 4.320 -0.001 0.000 0.198 316 K C -0.084 176.547 176.600 0.052 0.000 1.045 316 K CA 0.788 57.112 56.287 0.062 0.000 0.988 316 K CB 0.311 32.837 32.500 0.045 0.000 0.783 316 K HN 0.502 nan 8.250 nan 0.000 0.484 317 I N 1.208 121.819 120.570 0.067 0.000 2.464 317 I HA 0.177 4.347 4.170 -0.001 0.000 0.277 317 I C -0.069 176.093 176.117 0.075 0.000 1.040 317 I CA -0.169 61.168 61.300 0.062 0.000 1.153 317 I CB 1.431 39.466 38.000 0.059 0.000 1.274 317 I HN -0.068 nan 8.210 nan 0.000 0.469 318 K N 3.206 123.642 120.400 0.060 0.000 2.477 318 K HA 0.191 4.510 4.320 -0.001 0.000 0.208 318 K C -0.641 175.984 176.600 0.042 0.000 1.117 318 K CA -0.106 56.217 56.287 0.059 0.000 1.039 318 K CB 0.702 33.234 32.500 0.053 0.000 0.937 318 K HN 0.657 nan 8.250 nan 0.000 0.570 319 D N -2.068 118.356 120.400 0.040 0.000 2.798 319 D HA 0.204 4.843 4.640 -0.001 0.000 0.308 319 D C 0.291 176.626 176.300 0.059 0.000 1.187 319 D CA -0.818 53.201 54.000 0.032 0.000 1.033 319 D CB 0.382 41.191 40.800 0.015 0.000 1.445 319 D HN -0.132 nan 8.370 nan 0.000 0.550 320 G N -1.250 107.596 108.800 0.076 0.000 3.820 320 G HA2 0.237 4.196 3.960 -0.001 0.000 0.293 320 G HA3 0.237 4.196 3.960 -0.001 0.000 0.293 320 G C 0.731 175.750 174.900 0.199 0.000 1.152 320 G CA 0.241 45.457 45.100 0.194 0.000 0.921 320 G HN 0.454 nan 8.290 nan 0.000 0.544 321 S N -0.159 115.586 115.700 0.076 0.000 2.489 321 S HA -0.035 4.434 4.470 -0.001 0.000 0.228 321 S C 2.075 176.660 174.600 -0.024 0.000 0.995 321 S CA 0.372 58.581 58.200 0.015 0.000 0.934 321 S CB -0.019 63.174 63.200 -0.013 0.000 0.771 321 S HN 0.202 nan 8.310 nan 0.000 0.522 322 I N 0.515 121.067 120.570 -0.030 0.000 2.394 322 I HA 0.047 4.217 4.170 -0.001 0.000 0.251 322 I C 1.128 177.071 176.117 -0.290 0.000 1.136 322 I CA 1.101 62.302 61.300 -0.165 0.000 1.425 322 I CB -0.228 37.646 38.000 -0.209 0.000 1.079 322 I HN 0.253 nan 8.210 nan 0.000 0.425 323 Y N 0.416 120.683 120.300 -0.055 0.000 2.485 323 Y HA 0.410 4.959 4.550 -0.001 0.000 0.260 323 Y C 1.730 177.437 175.900 -0.323 0.000 1.173 323 Y CA 0.196 58.206 58.100 -0.151 0.000 1.252 323 Y CB 0.191 38.606 38.460 -0.075 0.000 1.123 323 Y HN 0.218 nan 8.280 nan 0.000 0.524 324 G N -1.041 107.684 108.800 -0.125 0.000 2.141 324 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.242 324 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.242 324 G C -0.226 174.540 174.900 -0.224 0.000 0.982 324 G CA -0.429 44.561 45.100 -0.183 0.000 0.662 324 G HN 0.252 nan 8.290 nan 0.000 0.527 325 Y N 1.582 121.850 120.300 -0.052 0.000 2.336 325 Y HA 0.460 5.010 4.550 -0.001 0.000 0.331 325 Y C -1.065 174.660 175.900 -0.293 0.000 1.211 325 Y CA -1.710 56.284 58.100 -0.177 0.000 1.346 325 Y CB 0.421 38.807 38.460 -0.124 0.000 1.271 325 Y HN 0.041 nan 8.280 nan 0.000 0.538 326 P HA 0.048 nan 4.420 nan 0.000 0.272 326 P C 0.139 177.246 177.300 -0.321 0.000 1.223 326 P CA -0.248 62.643 63.100 -0.349 0.000 0.784 326 P CB 0.823 32.244 31.700 -0.466 0.000 0.923 327 T N -3.962 110.490 114.554 -0.170 0.000 3.215 327 T HA 0.138 4.487 4.350 -0.001 0.000 0.271 327 T C 0.774 175.438 174.700 -0.061 0.000 1.012 327 T CA 0.136 62.178 62.100 -0.096 0.000 0.899 327 T CB -1.135 67.702 68.868 -0.051 0.000 1.089 327 T HN 0.492 nan 8.240 nan 0.000 0.552 328 T N -2.776 111.736 114.554 -0.069 0.000 3.043 328 T HA 0.584 4.933 4.350 -0.001 0.000 0.272 328 T C 1.353 176.083 174.700 0.050 0.000 0.990 328 T CA 0.217 62.311 62.100 -0.009 0.000 0.897 328 T CB 0.072 68.935 68.868 -0.008 0.000 1.111 328 T HN 0.991 nan 8.240 nan 0.000 0.529 329 G N 0.949 109.808 108.800 0.098 0.000 2.562 329 G HA2 0.287 4.246 3.960 -0.001 0.000 0.250 329 G HA3 0.287 4.246 3.960 -0.001 0.000 0.250 329 G C 0.500 175.600 174.900 0.333 0.000 1.269 329 G CA -0.038 45.213 45.100 0.252 0.000 0.919 329 G HN 1.954 nan 8.290 nan 0.000 0.574 330 G N -0.978 107.965 108.800 0.239 0.000 2.642 330 G HA2 0.223 4.182 3.960 -0.001 0.000 0.231 330 G HA3 0.223 4.182 3.960 -0.001 0.000 0.231 330 G C -0.036 174.926 174.900 0.105 0.000 1.338 330 G CA 1.099 46.297 45.100 0.164 0.000 0.883 330 G HN 2.066 nan 8.290 nan 0.000 0.570 331 R N 0.451 120.985 120.500 0.057 0.000 2.207 331 R HA 0.707 5.046 4.340 -0.001 0.000 0.334 331 R C -0.254 176.081 176.300 0.059 0.000 1.013 331 R CA -0.427 55.629 56.100 -0.075 0.000 0.858 331 R CB -0.203 30.060 30.300 -0.061 0.000 1.094 331 R HN 0.949 nan 8.270 nan 0.000 0.457 332 F N 0.538 120.485 119.950 -0.006 0.000 2.626 332 F HA 0.706 5.232 4.527 -0.001 0.000 0.311 332 F C 0.900 176.713 175.800 0.021 0.000 1.088 332 F CA -0.941 57.067 58.000 0.014 0.000 0.949 332 F CB 1.462 40.483 39.000 0.034 0.000 1.322 332 F HN 0.533 nan 8.300 nan 0.000 0.461 333 G N 0.670 109.622 108.800 0.253 0.000 2.143 333 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.249 333 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.249 333 G C -0.004 174.938 174.900 0.070 0.000 0.981 333 G CA 0.199 45.397 45.100 0.164 0.000 0.665 333 G HN 0.930 nan 8.290 nan 0.000 0.528 334 K N 0.000 120.431 120.400 0.052 0.000 2.780 334 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 334 K CA 0.000 56.308 56.287 0.035 0.000 0.838 334 K CB 0.000 32.511 32.500 0.018 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543