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 5crx_1_B DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRIAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLST RALEGIFEAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGG 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.699 174.700 -0.002 0.000 1.109 19 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 19 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 20 S N 0.901 116.599 115.700 -0.003 0.000 2.562 20 S HA 0.040 4.510 4.470 0.000 0.000 0.221 20 S C 1.038 175.647 174.600 0.016 0.000 0.975 20 S CA 0.710 58.912 58.200 0.003 0.000 0.918 20 S CB -0.348 62.851 63.200 -0.003 0.000 0.772 20 S HN 0.343 nan 8.310 nan 0.000 0.531 21 D N 0.864 121.273 120.400 0.016 0.000 2.262 21 D HA 0.060 4.700 4.640 0.000 0.000 0.212 21 D C 1.726 178.043 176.300 0.028 0.000 0.964 21 D CA 0.707 54.720 54.000 0.021 0.000 0.875 21 D CB 0.159 40.969 40.800 0.017 0.000 0.996 21 D HN 0.426 nan 8.370 nan 0.000 0.497 22 E N 0.192 120.408 120.200 0.027 0.000 2.076 22 E HA -0.055 4.295 4.350 0.000 0.000 0.190 22 E C 2.244 178.870 176.600 0.043 0.000 0.979 22 E CA 0.298 56.718 56.400 0.033 0.000 0.807 22 E CB 0.035 29.752 29.700 0.028 0.000 0.761 22 E HN -0.049 nan 8.360 nan 0.000 0.454 23 V N 1.053 120.991 119.914 0.040 0.000 2.233 23 V HA -0.317 3.803 4.120 0.000 0.000 0.247 23 V C 2.404 178.538 176.094 0.066 0.000 1.050 23 V CA 2.189 64.523 62.300 0.056 0.000 1.010 23 V CB -0.357 31.495 31.823 0.049 0.000 0.637 23 V HN 0.134 nan 8.190 nan 0.000 0.444 24 R N -0.168 120.366 120.500 0.057 0.000 2.170 24 R HA -0.204 4.136 4.340 0.000 0.000 0.242 24 R C 2.356 178.689 176.300 0.056 0.000 1.145 24 R CA 1.821 57.953 56.100 0.052 0.000 0.984 24 R CB -0.280 30.044 30.300 0.040 0.000 0.869 24 R HN 0.486 nan 8.270 nan 0.000 0.455 25 K N -0.295 120.139 120.400 0.056 0.000 2.076 25 K HA -0.076 4.244 4.320 0.000 0.000 0.204 25 K C 1.367 178.016 176.600 0.080 0.000 1.051 25 K CA 1.277 57.602 56.287 0.064 0.000 0.949 25 K CB 0.022 32.554 32.500 0.053 0.000 0.726 25 K HN 0.148 nan 8.250 nan 0.000 0.443 26 N N 1.096 119.843 118.700 0.078 0.000 2.272 26 N HA -0.139 4.601 4.740 0.000 0.000 0.185 26 N C 1.512 177.090 175.510 0.114 0.000 1.014 26 N CA 0.700 53.805 53.050 0.092 0.000 0.870 26 N CB -0.040 38.496 38.487 0.082 0.000 0.975 26 N HN 0.164 nan 8.380 nan 0.000 0.433 27 L N -0.148 121.137 121.223 0.103 0.000 2.131 27 L HA 0.103 4.443 4.340 0.000 0.000 0.206 27 L C 2.069 179.058 176.870 0.198 0.000 1.087 27 L CA 0.876 55.786 54.840 0.116 0.000 0.767 27 L CB -0.939 41.145 42.059 0.041 0.000 0.917 27 L HN 0.127 nan 8.230 nan 0.000 0.441 28 M N -0.075 119.625 119.600 0.168 0.000 2.132 28 M HA -0.185 4.296 4.480 0.000 0.000 0.263 28 M C 1.725 178.173 176.300 0.246 0.000 1.065 28 M CA 1.543 56.977 55.300 0.223 0.000 1.122 28 M CB -0.308 32.379 32.600 0.146 0.000 1.365 28 M HN 0.144 nan 8.290 nan 0.000 0.411 29 D N -0.566 119.940 120.400 0.177 0.000 2.117 29 D HA -0.211 4.429 4.640 0.000 0.000 0.197 29 D C 1.945 178.355 176.300 0.184 0.000 0.987 29 D CA 1.286 55.374 54.000 0.148 0.000 0.829 29 D CB -0.445 40.425 40.800 0.116 0.000 0.961 29 D HN 0.374 nan 8.370 nan 0.000 0.460 30 M N -0.122 119.627 119.600 0.249 0.000 2.062 30 M HA -0.155 4.325 4.480 0.000 0.000 0.259 30 M C 2.194 178.758 176.300 0.439 0.000 1.076 30 M CA 1.277 56.788 55.300 0.351 0.000 1.122 30 M CB -0.422 32.376 32.600 0.331 0.000 1.312 30 M HN 0.024 nan 8.290 nan 0.000 0.412 31 F N 1.074 121.232 119.950 0.346 0.000 2.236 31 F HA -0.241 4.286 4.527 0.000 0.000 0.302 31 F C 2.415 178.268 175.800 0.089 0.000 1.073 31 F CA 1.880 60.096 58.000 0.361 0.000 1.336 31 F CB -0.550 38.653 39.000 0.338 0.000 1.040 31 F HN 0.189 nan 8.300 nan 0.000 0.507 32 R N 0.225 120.718 120.500 -0.013 0.000 2.115 32 R HA -0.115 4.225 4.340 0.000 0.000 0.230 32 R C 0.266 176.447 176.300 -0.198 0.000 1.111 32 R CA 1.700 57.700 56.100 -0.166 0.000 0.976 32 R CB -0.330 29.982 30.300 0.020 0.000 0.870 32 R HN 0.267 nan 8.270 nan 0.000 0.445 33 D N 0.111 120.465 120.400 -0.076 0.000 3.068 33 D HA 0.070 4.710 4.640 0.000 0.000 0.327 33 D C 0.318 176.605 176.300 -0.021 0.000 1.361 33 D CA -0.126 53.832 54.000 -0.071 0.000 0.877 33 D CB 0.785 41.575 40.800 -0.017 0.000 1.088 33 D HN 0.329 nan 8.370 nan 0.000 0.489 34 R N -0.404 119.982 120.500 -0.189 0.000 2.235 34 R HA -0.006 4.334 4.340 0.000 0.000 0.213 34 R C 1.654 177.839 176.300 -0.193 0.000 1.059 34 R CA 0.425 56.382 56.100 -0.238 0.000 0.997 34 R CB -0.055 29.413 30.300 -1.386 0.000 0.884 34 R HN -0.106 nan 8.270 nan 0.000 0.462 35 Q N 1.036 120.704 119.800 -0.220 0.000 2.500 35 Q HA 0.123 4.463 4.340 0.000 0.000 0.213 35 Q C 1.356 177.288 176.000 -0.114 0.000 0.974 35 Q CA 1.223 56.928 55.803 -0.163 0.000 0.918 35 Q CB 0.103 28.746 28.738 -0.158 0.000 0.980 35 Q HN 0.524 nan 8.270 nan 0.000 0.505 36 A N -1.315 121.420 122.820 -0.141 0.000 2.278 36 A HA 0.217 4.537 4.320 0.000 0.000 0.212 36 A C -0.059 177.277 177.584 -0.414 0.000 1.213 36 A CA -0.094 51.782 52.037 -0.269 0.000 0.840 36 A CB 0.056 18.846 19.000 -0.350 0.000 0.866 36 A HN 0.161 nan 8.150 nan 0.000 0.489 37 F N -0.942 119.039 119.950 0.051 0.000 2.563 37 F HA 0.428 4.955 4.527 0.000 0.000 0.316 37 F C 0.850 176.714 175.800 0.106 0.000 1.076 37 F CA -0.758 57.328 58.000 0.143 0.000 0.921 37 F CB 1.764 40.980 39.000 0.360 0.000 1.209 37 F HN -0.031 nan 8.300 nan 0.000 0.462 38 S N 1.519 117.418 115.700 0.332 0.000 2.552 38 S HA 0.001 4.472 4.470 0.000 0.000 0.289 38 S C 0.981 175.690 174.600 0.181 0.000 1.304 38 S CA -0.459 57.860 58.200 0.197 0.000 1.063 38 S CB 0.712 64.045 63.200 0.222 0.000 0.848 38 S HN 0.663 nan 8.310 nan 0.000 0.499 39 E N 3.442 123.638 120.200 -0.007 0.000 2.130 39 E HA -0.169 4.181 4.350 0.000 0.000 0.196 39 E C 1.551 178.171 176.600 0.034 0.000 0.998 39 E CA 2.396 58.765 56.400 -0.052 0.000 0.806 39 E CB -0.471 29.093 29.700 -0.227 0.000 0.738 39 E HN 0.930 nan 8.360 nan 0.000 0.459 40 H N -0.530 118.622 119.070 0.138 0.000 2.357 40 H HA -0.026 4.530 4.556 0.000 0.000 0.301 40 H C 2.051 177.452 175.328 0.121 0.000 1.082 40 H CA 1.547 57.662 56.048 0.111 0.000 1.342 40 H CB -0.215 29.595 29.762 0.079 0.000 1.389 40 H HN 0.067 nan 8.280 nan 0.000 0.511 41 T N 0.128 114.843 114.554 0.269 0.000 2.635 41 T HA -0.252 4.098 4.350 0.000 0.000 0.267 41 T C 1.501 176.260 174.700 0.099 0.000 1.040 41 T CA 1.618 63.820 62.100 0.169 0.000 1.156 41 T CB -0.532 68.465 68.868 0.215 0.000 0.863 41 T HN 0.423 nan 8.240 nan 0.000 0.430 42 W N 1.495 122.807 121.300 0.019 0.000 2.358 42 W HA -0.002 4.658 4.660 0.000 0.000 0.303 42 W C 2.498 179.023 176.519 0.010 0.000 1.208 42 W CA 0.908 58.249 57.345 -0.007 0.000 1.274 42 W CB -0.336 29.135 29.460 0.018 0.000 1.138 42 W HN 0.137 nan 8.180 nan 0.000 0.515 43 K N -0.869 119.669 120.400 0.230 0.000 2.009 43 K HA -0.213 4.107 4.320 0.000 0.000 0.210 43 K C 2.015 178.658 176.600 0.070 0.000 1.049 43 K CA 1.732 58.111 56.287 0.152 0.000 0.929 43 K CB -0.665 31.937 32.500 0.169 0.000 0.714 43 K HN -0.079 nan 8.250 nan 0.000 0.440 44 M N 0.225 119.855 119.600 0.051 0.000 2.175 44 M HA -0.082 4.398 4.480 0.000 0.000 0.264 44 M C 2.047 178.299 176.300 -0.080 0.000 1.063 44 M CA 1.277 56.572 55.300 -0.007 0.000 1.119 44 M CB -0.834 31.768 32.600 0.002 0.000 1.377 44 M HN 0.200 nan 8.290 nan 0.000 0.415 45 L N -0.089 121.056 121.223 -0.129 0.000 1.956 45 L HA -0.270 4.070 4.340 0.000 0.000 0.216 45 L C 2.211 178.974 176.870 -0.179 0.000 1.073 45 L CA 1.511 56.212 54.840 -0.231 0.000 0.762 45 L CB -0.452 41.331 42.059 -0.460 0.000 0.889 45 L HN 0.253 nan 8.230 nan 0.000 0.433 46 L N -1.148 119.995 121.223 -0.134 0.000 2.265 46 L HA -0.215 4.125 4.340 0.000 0.000 0.215 46 L C 2.729 179.562 176.870 -0.061 0.000 1.117 46 L CA 1.170 55.962 54.840 -0.080 0.000 0.782 46 L CB -0.622 41.443 42.059 0.010 0.000 0.914 46 L HN 0.351 nan 8.230 nan 0.000 0.441 47 S N -0.147 115.522 115.700 -0.051 0.000 2.345 47 S HA -0.106 4.364 4.470 0.000 0.000 0.219 47 S C 1.998 176.554 174.600 -0.073 0.000 1.031 47 S CA 0.984 59.162 58.200 -0.037 0.000 0.984 47 S CB -0.060 63.131 63.200 -0.015 0.000 0.874 47 S HN 0.140 nan 8.310 nan 0.000 0.451 48 V N 1.595 121.412 119.914 -0.162 0.000 2.255 48 V HA -0.247 3.873 4.120 0.000 0.000 0.247 48 V C 2.743 178.805 176.094 -0.053 0.000 1.051 48 V CA 2.085 64.216 62.300 -0.282 0.000 1.018 48 V CB -1.124 30.507 31.823 -0.321 0.000 0.641 48 V HN 0.690 nan 8.190 nan 0.000 0.445 49 C N -0.429 118.852 119.300 -0.032 0.000 2.398 49 C HA -0.194 4.266 4.460 0.000 0.000 0.276 49 C C 2.885 177.852 174.990 -0.039 0.000 1.222 49 C CA 1.139 60.181 59.018 0.040 0.000 1.746 49 C CB -1.291 26.401 27.740 -0.080 0.000 2.039 49 C HN 0.489 nan 8.230 nan 0.000 0.470 50 R N 0.509 120.960 120.500 -0.082 0.000 2.105 50 R HA -0.161 4.179 4.340 0.000 0.000 0.239 50 R C 2.534 178.836 176.300 0.004 0.000 1.135 50 R CA 1.796 57.845 56.100 -0.085 0.000 0.967 50 R CB -0.549 29.720 30.300 -0.052 0.000 0.861 50 R HN 0.625 nan 8.270 nan 0.000 0.442 51 S N 0.497 116.257 115.700 0.099 0.000 2.338 51 S HA -0.178 4.292 4.470 0.000 0.000 0.218 51 S C 1.699 176.467 174.600 0.280 0.000 1.032 51 S CA 1.029 59.379 58.200 0.249 0.000 0.999 51 S CB -0.448 62.993 63.200 0.401 0.000 0.905 51 S HN 0.604 nan 8.310 nan 0.000 0.439 52 W N 2.245 123.530 121.300 -0.024 0.000 2.322 52 W HA -0.211 4.449 4.660 0.000 0.000 0.326 52 W C 2.267 178.720 176.519 -0.111 0.000 1.224 52 W CA 1.595 58.758 57.345 -0.304 0.000 1.257 52 W CB -1.144 28.153 29.460 -0.271 0.000 1.174 52 W HN 0.442 nan 8.180 nan 0.000 0.460 53 A N 1.272 123.905 122.820 -0.311 0.000 2.093 53 A HA -0.159 4.161 4.320 0.000 0.000 0.222 53 A C 2.106 179.468 177.584 -0.370 0.000 1.162 53 A CA 2.849 54.534 52.037 -0.585 0.000 0.655 53 A CB -1.207 17.295 19.000 -0.830 0.000 0.805 53 A HN 0.508 nan 8.150 nan 0.000 0.461 54 A N -1.470 121.242 122.820 -0.181 0.000 1.840 54 A HA -0.073 4.247 4.320 0.000 0.000 0.214 54 A C 1.956 179.485 177.584 -0.092 0.000 1.198 54 A CA 1.338 53.318 52.037 -0.096 0.000 0.608 54 A CB -1.077 17.936 19.000 0.021 0.000 0.839 54 A HN 0.849 nan 8.150 nan 0.000 0.443 55 W N 0.279 121.444 121.300 -0.225 0.000 2.331 55 W HA -0.281 4.379 4.660 0.000 0.000 0.291 55 W C 2.180 178.490 176.519 -0.347 0.000 1.214 55 W CA 1.858 59.040 57.345 -0.271 0.000 1.228 55 W CB -0.448 28.890 29.460 -0.204 0.000 1.135 55 W HN 0.380 nan 8.180 nan 0.000 0.537 56 C N 0.155 119.298 119.300 -0.260 0.000 2.453 56 C HA -0.137 4.323 4.460 0.000 0.000 0.277 56 C C 2.827 177.602 174.990 -0.359 0.000 1.262 56 C CA 1.441 60.219 59.018 -0.400 0.000 1.718 56 C CB -1.216 26.218 27.740 -0.510 0.000 2.031 56 C HN 0.321 nan 8.230 nan 0.000 0.480 57 K N 0.539 120.769 120.400 -0.284 0.000 2.009 57 K HA -0.194 4.126 4.320 0.000 0.000 0.210 57 K C 1.981 178.431 176.600 -0.251 0.000 1.049 57 K CA 1.548 57.705 56.287 -0.217 0.000 0.929 57 K CB -0.528 31.867 32.500 -0.175 0.000 0.714 57 K HN 0.475 nan 8.250 nan 0.000 0.440 58 L N 1.185 122.229 121.223 -0.299 0.000 2.187 58 L HA -0.147 4.193 4.340 0.000 0.000 0.213 58 L C 1.232 177.861 176.870 -0.402 0.000 1.100 58 L CA 1.695 56.346 54.840 -0.315 0.000 0.765 58 L CB -0.138 41.724 42.059 -0.328 0.000 0.904 58 L HN 0.181 nan 8.230 nan 0.000 0.437 59 N N 0.385 118.749 118.700 -0.560 0.000 2.203 59 N HA 0.002 4.742 4.740 0.000 0.000 0.207 59 N C -0.391 174.903 175.510 -0.360 0.000 1.130 59 N CA 0.204 52.913 53.050 -0.569 0.000 0.861 59 N CB -0.038 37.835 38.487 -1.023 0.000 1.005 59 N HN 0.442 nan 8.380 nan 0.000 0.507 60 N N 1.688 120.223 118.700 -0.275 0.000 2.608 60 N HA -0.179 4.561 4.740 0.000 0.000 0.273 60 N C -1.263 174.158 175.510 -0.149 0.000 1.133 60 N CA 0.485 53.430 53.050 -0.174 0.000 0.726 60 N CB -0.175 38.231 38.487 -0.135 0.000 0.890 60 N HN 0.177 nan 8.380 nan 0.000 0.548 61 R N 1.458 121.870 120.500 -0.146 0.000 2.698 61 R HA 0.247 4.588 4.340 0.000 0.000 0.275 61 R C -0.411 175.866 176.300 -0.038 0.000 1.001 61 R CA -0.853 55.199 56.100 -0.080 0.000 0.896 61 R CB 0.991 31.247 30.300 -0.072 0.000 1.218 61 R HN 0.256 nan 8.270 nan 0.000 0.462 62 K N 3.318 123.721 120.400 0.005 0.000 2.378 62 K HA 0.033 4.353 4.320 0.000 0.000 0.288 62 K C 1.044 177.681 176.600 0.061 0.000 1.057 62 K CA -0.204 56.098 56.287 0.025 0.000 0.971 62 K CB 0.386 32.880 32.500 -0.009 0.000 0.975 62 K HN 0.734 nan 8.250 nan 0.000 0.475 63 W N 5.417 126.692 121.300 -0.042 0.000 2.402 63 W HA -0.076 4.584 4.660 0.000 0.000 0.286 63 W C -0.711 176.108 176.519 0.499 0.000 1.221 63 W CA 0.039 57.362 57.345 -0.037 0.000 1.257 63 W CB -0.237 29.065 29.460 -0.264 0.000 1.120 63 W HN 0.428 nan 8.180 nan 0.000 0.551 64 F N 2.799 122.207 119.950 -0.903 0.000 2.588 64 F HA 0.505 5.032 4.527 0.000 0.000 0.318 64 F C -2.653 172.837 175.800 -0.518 0.000 1.155 64 F CA -2.969 54.504 58.000 -0.878 0.000 0.967 64 F CB 1.147 39.049 39.000 -1.829 0.000 1.236 64 F HN -0.382 nan 8.300 nan 0.000 0.455 65 P HA 0.350 nan 4.420 nan 0.000 0.276 65 P C -0.824 176.430 177.300 -0.077 0.000 1.253 65 P CA -0.212 62.411 63.100 -0.794 0.000 0.766 65 P CB 0.895 32.193 31.700 -0.669 0.000 0.845 66 A N 3.071 126.067 122.820 0.292 0.000 2.555 66 A HA 0.074 4.394 4.320 0.000 0.000 0.233 66 A C 0.502 178.177 177.584 0.152 0.000 1.060 66 A CA 0.277 52.555 52.037 0.401 0.000 0.759 66 A CB -0.137 19.044 19.000 0.301 0.000 0.995 66 A HN 0.491 nan 8.150 nan 0.000 0.506 67 E N 2.427 122.742 120.200 0.192 0.000 2.151 67 E HA 0.307 4.657 4.350 0.000 0.000 0.275 67 E C -1.836 174.824 176.600 0.101 0.000 0.936 67 E CA -2.186 54.272 56.400 0.096 0.000 0.777 67 E CB 1.425 31.186 29.700 0.101 0.000 1.108 67 E HN 0.302 nan 8.360 nan 0.000 0.401 68 P HA -0.243 nan 4.420 nan 0.000 0.219 68 P C 0.888 178.221 177.300 0.055 0.000 1.161 68 P CA 1.428 64.531 63.100 0.004 0.000 0.909 68 P CB 0.398 32.089 31.700 -0.015 0.000 0.793 69 E N -0.367 119.878 120.200 0.076 0.000 2.070 69 E HA -0.202 4.148 4.350 0.000 0.000 0.197 69 E C 1.790 178.493 176.600 0.172 0.000 1.004 69 E CA 1.224 57.685 56.400 0.103 0.000 0.805 69 E CB -1.020 28.738 29.700 0.095 0.000 0.744 69 E HN 0.429 nan 8.360 nan 0.000 0.451 70 D N 0.160 120.701 120.400 0.236 0.000 2.178 70 D HA -0.081 4.559 4.640 0.000 0.000 0.202 70 D C 2.050 178.570 176.300 0.367 0.000 0.974 70 D CA 0.606 54.845 54.000 0.398 0.000 0.841 70 D CB 0.227 41.312 40.800 0.475 0.000 0.953 70 D HN 0.029 nan 8.370 nan 0.000 0.478 71 V N 1.156 121.211 119.914 0.234 0.000 2.427 71 V HA -0.191 3.929 4.120 0.000 0.000 0.248 71 V C 2.537 178.671 176.094 0.066 0.000 1.051 71 V CA 1.204 63.558 62.300 0.089 0.000 1.048 71 V CB -0.397 31.378 31.823 -0.081 0.000 0.666 71 V HN 0.096 nan 8.190 nan 0.000 0.456 72 R N 0.320 120.856 120.500 0.060 0.000 2.080 72 R HA -0.180 4.160 4.340 0.000 0.000 0.236 72 R C 2.162 178.487 176.300 0.042 0.000 1.137 72 R CA 2.144 58.266 56.100 0.036 0.000 0.943 72 R CB -0.424 29.906 30.300 0.050 0.000 0.846 72 R HN 0.648 nan 8.270 nan 0.000 0.431 73 D N -0.507 119.955 120.400 0.103 0.000 2.144 73 D HA -0.227 4.413 4.640 0.000 0.000 0.199 73 D C 1.759 178.056 176.300 -0.004 0.000 0.984 73 D CA 1.039 55.134 54.000 0.159 0.000 0.834 73 D CB -0.513 40.533 40.800 0.411 0.000 0.955 73 D HN 0.262 nan 8.370 nan 0.000 0.465 74 Y N 2.398 122.372 120.300 -0.543 0.000 2.070 74 Y HA -0.209 4.341 4.550 0.000 0.000 0.280 74 Y C 2.337 178.100 175.900 -0.229 0.000 1.148 74 Y CA 1.203 58.772 58.100 -0.884 0.000 1.125 74 Y CB -0.769 37.303 38.460 -0.648 0.000 0.975 74 Y HN -0.127 nan 8.280 nan 0.000 0.492 75 L N -0.496 120.530 121.223 -0.328 0.000 2.079 75 L HA -0.257 4.083 4.340 0.000 0.000 0.210 75 L C 2.590 179.320 176.870 -0.232 0.000 1.081 75 L CA 1.348 55.972 54.840 -0.361 0.000 0.752 75 L CB -0.765 41.173 42.059 -0.201 0.000 0.896 75 L HN 0.282 nan 8.230 nan 0.000 0.433 76 L N -1.235 119.928 121.223 -0.101 0.000 2.141 76 L HA -0.240 4.100 4.340 0.000 0.000 0.209 76 L C 2.626 179.490 176.870 -0.011 0.000 1.094 76 L CA 1.107 55.925 54.840 -0.037 0.000 0.763 76 L CB -0.530 41.549 42.059 0.033 0.000 0.908 76 L HN 0.293 nan 8.230 nan 0.000 0.437 77 Y N 0.192 120.426 120.300 -0.110 0.000 2.314 77 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 77 Y C 2.101 177.929 175.900 -0.120 0.000 1.129 77 Y CA 1.099 59.180 58.100 -0.032 0.000 1.201 77 Y CB -0.095 38.414 38.460 0.082 0.000 0.999 77 Y HN -0.006 nan 8.280 nan 0.000 0.541 78 L N 0.423 121.323 121.223 -0.538 0.000 2.044 78 L HA -0.184 4.156 4.340 0.000 0.000 0.205 78 L C 2.735 179.348 176.870 -0.428 0.000 1.075 78 L CA 1.724 56.172 54.840 -0.653 0.000 0.747 78 L CB -0.760 40.912 42.059 -0.644 0.000 0.903 78 L HN 0.277 nan 8.230 nan 0.000 0.435 79 Q N 0.540 120.161 119.800 -0.298 0.000 2.181 79 Q HA -0.239 4.101 4.340 0.000 0.000 0.205 79 Q C 2.094 177.997 176.000 -0.163 0.000 0.980 79 Q CA 1.871 57.555 55.803 -0.198 0.000 0.862 79 Q CB 0.016 28.670 28.738 -0.139 0.000 0.905 79 Q HN 0.524 nan 8.270 nan 0.000 0.429 80 A N 0.810 123.533 122.820 -0.161 0.000 2.016 80 A HA -0.036 4.284 4.320 0.000 0.000 0.217 80 A C 1.802 179.305 177.584 -0.135 0.000 1.162 80 A CA 0.488 52.461 52.037 -0.106 0.000 0.662 80 A CB -0.179 18.798 19.000 -0.037 0.000 0.812 80 A HN 0.313 nan 8.150 nan 0.000 0.450 81 R N -0.750 119.606 120.500 -0.239 0.000 2.339 81 R HA 0.100 4.440 4.340 0.000 0.000 0.199 81 R C 1.262 177.466 176.300 -0.161 0.000 1.018 81 R CA 0.584 56.552 56.100 -0.220 0.000 1.036 81 R CB -0.258 29.832 30.300 -0.351 0.000 0.899 81 R HN 0.689 nan 8.270 nan 0.000 0.473 82 G N 0.684 109.395 108.800 -0.148 0.000 2.176 82 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 82 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 82 G C 0.255 175.079 174.900 -0.127 0.000 0.979 82 G CA -0.391 44.640 45.100 -0.115 0.000 0.641 82 G HN 0.156 nan 8.290 nan 0.000 0.530 83 L N 0.863 121.982 121.223 -0.173 0.000 2.483 83 L HA 0.434 4.774 4.340 0.000 0.000 0.275 83 L C 1.312 178.095 176.870 -0.145 0.000 1.220 83 L CA 0.698 55.432 54.840 -0.176 0.000 0.833 83 L CB 0.549 42.452 42.059 -0.260 0.000 1.102 83 L HN 0.454 nan 8.230 nan 0.000 0.490 84 A N 2.494 125.242 122.820 -0.120 0.000 2.327 84 A HA 0.361 4.681 4.320 0.000 0.000 0.283 84 A C 1.209 178.735 177.584 -0.097 0.000 1.127 84 A CA -0.628 51.354 52.037 -0.091 0.000 0.810 84 A CB 0.994 19.955 19.000 -0.065 0.000 1.066 84 A HN 0.614 nan 8.150 nan 0.000 0.492 85 V N 3.079 122.944 119.914 -0.081 0.000 2.242 85 V HA -0.368 3.752 4.120 0.000 0.000 0.257 85 V C 2.565 178.618 176.094 -0.069 0.000 1.073 85 V CA 2.619 64.874 62.300 -0.077 0.000 1.058 85 V CB -0.952 30.837 31.823 -0.056 0.000 0.664 85 V HN 0.989 nan 8.190 nan 0.000 0.451 86 K N -0.265 120.104 120.400 -0.052 0.000 2.074 86 K HA -0.250 4.070 4.320 0.000 0.000 0.209 86 K C 2.419 178.997 176.600 -0.036 0.000 1.048 86 K CA 2.179 58.443 56.287 -0.037 0.000 0.926 86 K CB -0.593 31.891 32.500 -0.027 0.000 0.713 86 K HN 0.756 nan 8.250 nan 0.000 0.444 87 T N 0.334 114.855 114.554 -0.055 0.000 2.777 87 T HA -0.116 4.234 4.350 0.000 0.000 0.266 87 T C 2.017 176.671 174.700 -0.076 0.000 1.040 87 T CA 1.117 63.189 62.100 -0.048 0.000 1.141 87 T CB -0.239 68.575 68.868 -0.090 0.000 0.868 87 T HN 0.145 nan 8.240 nan 0.000 0.444 88 I N 1.474 121.952 120.570 -0.153 0.000 2.163 88 I HA -0.227 3.943 4.170 0.000 0.000 0.243 88 I C 2.975 179.052 176.117 -0.066 0.000 1.085 88 I CA 1.820 63.012 61.300 -0.179 0.000 1.347 88 I CB -0.496 37.386 38.000 -0.197 0.000 1.044 88 I HN 0.413 nan 8.210 nan 0.000 0.408 89 Q N 0.076 119.846 119.800 -0.049 0.000 2.297 89 Q HA -0.244 4.096 4.340 0.000 0.000 0.208 89 Q C 2.122 178.123 176.000 0.003 0.000 0.981 89 Q CA 0.982 56.769 55.803 -0.027 0.000 0.876 89 Q CB -0.222 28.499 28.738 -0.028 0.000 0.921 89 Q HN 0.580 nan 8.270 nan 0.000 0.446 90 Q N 0.247 120.068 119.800 0.035 0.000 2.008 90 Q HA -0.124 4.216 4.340 0.000 0.000 0.196 90 Q C 1.992 178.043 176.000 0.085 0.000 0.973 90 Q CA 1.166 57.004 55.803 0.060 0.000 0.826 90 Q CB -0.064 28.732 28.738 0.097 0.000 0.894 90 Q HN 0.622 nan 8.270 nan 0.000 0.439 91 H N 0.133 119.182 119.070 -0.034 0.000 2.319 91 H HA -0.195 4.361 4.556 0.000 0.000 0.297 91 H C 2.190 177.502 175.328 -0.027 0.000 1.097 91 H CA 1.521 57.571 56.048 0.003 0.000 1.285 91 H CB 0.087 29.848 29.762 -0.002 0.000 1.368 91 H HN 0.134 nan 8.280 nan 0.000 0.495 92 L N 1.005 122.267 121.223 0.065 0.000 2.046 92 L HA -0.032 4.308 4.340 0.000 0.000 0.208 92 L C 2.526 179.370 176.870 -0.044 0.000 1.077 92 L CA 1.984 56.810 54.840 -0.024 0.000 0.747 92 L CB -1.089 40.943 42.059 -0.045 0.000 0.896 92 L HN 0.205 nan 8.230 nan 0.000 0.432 93 G N -1.330 107.456 108.800 -0.024 0.000 2.446 93 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 93 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 93 G C 1.484 176.354 174.900 -0.050 0.000 1.168 93 G CA 0.855 45.936 45.100 -0.032 0.000 0.771 93 G HN 0.448 nan 8.290 nan 0.000 0.551 94 Q N -0.473 119.288 119.800 -0.064 0.000 2.050 94 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 94 Q C 2.600 178.549 176.000 -0.086 0.000 0.980 94 Q CA 0.811 56.554 55.803 -0.101 0.000 0.840 94 Q CB -0.571 28.089 28.738 -0.130 0.000 0.898 94 Q HN 0.341 nan 8.270 nan 0.000 0.424 95 L N 0.926 122.095 121.223 -0.090 0.000 1.989 95 L HA -0.209 4.131 4.340 0.000 0.000 0.211 95 L C 1.812 178.698 176.870 0.026 0.000 1.071 95 L CA 1.802 56.605 54.840 -0.062 0.000 0.749 95 L CB -1.324 40.592 42.059 -0.237 0.000 0.890 95 L HN 0.401 nan 8.230 nan 0.000 0.431 96 N N -0.895 117.775 118.700 -0.051 0.000 2.091 96 N HA -0.279 4.461 4.740 0.000 0.000 0.193 96 N C 1.865 177.388 175.510 0.022 0.000 1.021 96 N CA 1.804 54.832 53.050 -0.036 0.000 0.862 96 N CB -0.130 38.328 38.487 -0.049 0.000 1.018 96 N HN 0.403 nan 8.380 nan 0.000 0.429 97 M N 0.448 120.045 119.600 -0.005 0.000 2.236 97 M HA -0.046 4.434 4.480 0.000 0.000 0.266 97 M C 2.026 178.318 176.300 -0.014 0.000 1.070 97 M CA 0.935 56.221 55.300 -0.022 0.000 1.137 97 M CB 0.031 32.574 32.600 -0.095 0.000 1.378 97 M HN 0.050 nan 8.290 nan 0.000 0.426 98 L N 0.389 121.608 121.223 -0.006 0.000 2.079 98 L HA -0.196 4.144 4.340 0.000 0.000 0.210 98 L C 1.824 178.745 176.870 0.085 0.000 1.081 98 L CA 2.177 56.999 54.840 -0.030 0.000 0.752 98 L CB -0.921 41.115 42.059 -0.040 0.000 0.896 98 L HN 0.402 nan 8.230 nan 0.000 0.433 99 H N -1.432 117.709 119.070 0.117 0.000 2.355 99 H HA 0.058 4.614 4.556 0.000 0.000 0.303 99 H C 2.353 177.724 175.328 0.071 0.000 1.061 99 H CA 1.395 57.531 56.048 0.146 0.000 1.368 99 H CB -0.109 29.684 29.762 0.052 0.000 1.412 99 H HN 0.157 nan 8.280 nan 0.000 0.523 100 R N 1.147 121.747 120.500 0.167 0.000 2.083 100 R HA -0.058 4.282 4.340 0.000 0.000 0.237 100 R C 1.245 177.597 176.300 0.087 0.000 1.137 100 R CA 1.220 57.378 56.100 0.097 0.000 0.951 100 R CB -0.015 30.325 30.300 0.066 0.000 0.851 100 R HN 0.246 nan 8.270 nan 0.000 0.434 101 R N -0.072 120.475 120.500 0.079 0.000 2.391 101 R HA 0.061 4.402 4.340 0.000 0.000 0.225 101 R C 0.335 176.684 176.300 0.082 0.000 1.079 101 R CA 0.139 56.288 56.100 0.082 0.000 1.147 101 R CB 0.290 30.631 30.300 0.069 0.000 1.103 101 R HN 0.043 nan 8.270 nan 0.000 0.499 102 S N -1.236 114.518 115.700 0.090 0.000 2.937 102 S HA 0.208 4.678 4.470 0.000 0.000 0.252 102 S C 0.939 175.588 174.600 0.082 0.000 1.022 102 S CA 0.316 58.574 58.200 0.096 0.000 1.079 102 S CB 1.493 64.781 63.200 0.146 0.000 1.035 102 S HN 0.626 nan 8.310 nan 0.000 0.594 103 G N 1.779 110.622 108.800 0.071 0.000 2.609 103 G HA2 -0.296 3.664 3.960 0.000 0.000 0.235 103 G HA3 -0.296 3.664 3.960 0.000 0.000 0.235 103 G C 0.196 175.123 174.900 0.045 0.000 1.177 103 G CA 0.464 45.595 45.100 0.052 0.000 0.707 103 G HN 0.464 nan 8.290 nan 0.000 0.513 104 L N 2.778 124.031 121.223 0.049 0.000 2.483 104 L HA 0.375 4.715 4.340 0.000 0.000 0.277 104 L C -1.544 175.367 176.870 0.068 0.000 1.248 104 L CA -1.012 53.852 54.840 0.040 0.000 0.825 104 L CB 0.107 42.176 42.059 0.017 0.000 1.096 104 L HN 0.167 nan 8.230 nan 0.000 0.512 105 P HA 0.325 nan 4.420 nan 0.000 0.290 105 P C -1.455 175.835 177.300 -0.016 0.000 1.275 105 P CA -0.855 62.254 63.100 0.014 0.000 0.841 105 P CB 0.880 32.572 31.700 -0.013 0.000 1.042 106 R N 3.204 123.678 120.500 -0.043 0.000 2.582 106 R HA 0.244 4.584 4.340 0.000 0.000 0.271 106 R C -1.655 174.528 176.300 -0.195 0.000 1.078 106 R CA -1.304 54.720 56.100 -0.127 0.000 1.127 106 R CB -0.706 29.555 30.300 -0.065 0.000 1.038 106 R HN 0.326 nan 8.270 nan 0.000 0.500 107 P HA -0.062 nan 4.420 nan 0.000 0.223 107 P C 0.496 177.715 177.300 -0.135 0.000 1.151 107 P CA 1.085 64.046 63.100 -0.232 0.000 0.787 107 P CB 0.292 31.820 31.700 -0.288 0.000 0.788 108 S N -0.622 115.010 115.700 -0.113 0.000 2.515 108 S HA -0.060 4.410 4.470 0.000 0.000 0.231 108 S C 0.997 175.562 174.600 -0.057 0.000 0.987 108 S CA 0.821 58.977 58.200 -0.074 0.000 0.936 108 S CB -0.742 62.421 63.200 -0.061 0.000 0.766 108 S HN 0.201 nan 8.310 nan 0.000 0.528 109 D N 1.959 122.321 120.400 -0.063 0.000 2.323 109 D HA 0.116 4.757 4.640 0.000 0.000 0.239 109 D C -0.231 176.043 176.300 -0.043 0.000 1.129 109 D CA 0.213 54.185 54.000 -0.046 0.000 0.865 109 D CB 0.160 40.934 40.800 -0.043 0.000 0.913 109 D HN 0.246 nan 8.370 nan 0.000 0.517 110 S N -0.054 115.618 115.700 -0.048 0.000 2.502 110 S HA 0.264 4.734 4.470 0.000 0.000 0.304 110 S C 1.010 175.593 174.600 -0.029 0.000 1.097 110 S CA -0.893 57.285 58.200 -0.038 0.000 1.045 110 S CB 2.221 65.396 63.200 -0.043 0.000 1.019 110 S HN -0.110 nan 8.310 nan 0.000 0.481 111 N N 2.194 120.882 118.700 -0.020 0.000 2.205 111 N HA -0.145 4.596 4.740 0.000 0.000 0.186 111 N C 1.840 177.341 175.510 -0.015 0.000 1.015 111 N CA 1.486 54.526 53.050 -0.016 0.000 0.862 111 N CB -0.528 37.953 38.487 -0.011 0.000 0.986 111 N HN 0.803 nan 8.380 nan 0.000 0.429 112 A N 0.474 123.287 122.820 -0.012 0.000 1.877 112 A HA -0.080 4.240 4.320 0.000 0.000 0.216 112 A C 2.558 180.134 177.584 -0.013 0.000 1.186 112 A CA 1.369 53.403 52.037 -0.006 0.000 0.620 112 A CB -0.744 18.259 19.000 0.005 0.000 0.822 112 A HN 0.105 nan 8.150 nan 0.000 0.443 113 V N 0.363 120.262 119.914 -0.026 0.000 2.255 113 V HA -0.210 3.910 4.120 0.000 0.000 0.243 113 V C 2.829 178.899 176.094 -0.039 0.000 1.038 113 V CA 2.291 64.568 62.300 -0.038 0.000 1.008 113 V CB -0.956 30.831 31.823 -0.060 0.000 0.645 113 V HN 0.633 nan 8.190 nan 0.000 0.449 114 S N 0.687 116.364 115.700 -0.038 0.000 2.380 114 S HA -0.235 4.235 4.470 0.000 0.000 0.229 114 S C 1.882 176.466 174.600 -0.028 0.000 1.043 114 S CA 1.867 60.047 58.200 -0.033 0.000 1.038 114 S CB -0.531 62.652 63.200 -0.029 0.000 0.872 114 S HN 0.479 nan 8.310 nan 0.000 0.456 115 L N 0.464 121.673 121.223 -0.023 0.000 2.162 115 L HA 0.085 4.425 4.340 0.000 0.000 0.205 115 L C 2.542 179.399 176.870 -0.020 0.000 1.086 115 L CA 0.432 55.261 54.840 -0.019 0.000 0.778 115 L CB -0.512 41.539 42.059 -0.013 0.000 0.928 115 L HN 0.202 nan 8.230 nan 0.000 0.446 116 V N -0.031 119.870 119.914 -0.022 0.000 2.343 116 V HA -0.324 3.796 4.120 0.000 0.000 0.247 116 V C 2.572 178.645 176.094 -0.035 0.000 1.051 116 V CA 1.871 64.157 62.300 -0.024 0.000 1.036 116 V CB 0.027 31.837 31.823 -0.022 0.000 0.654 116 V HN 0.404 nan 8.190 nan 0.000 0.451 117 M N 0.299 119.874 119.600 -0.041 0.000 2.082 117 M HA -0.218 4.263 4.480 0.000 0.000 0.258 117 M C 2.152 178.427 176.300 -0.041 0.000 1.069 117 M CA 2.070 57.341 55.300 -0.048 0.000 1.102 117 M CB -0.721 31.850 32.600 -0.048 0.000 1.336 117 M HN 0.257 nan 8.290 nan 0.000 0.404 118 R N -1.123 119.357 120.500 -0.033 0.000 2.070 118 R HA -0.165 4.175 4.340 0.000 0.000 0.233 118 R C 2.349 178.633 176.300 -0.027 0.000 1.137 118 R CA 1.914 57.998 56.100 -0.028 0.000 0.945 118 R CB -0.652 29.635 30.300 -0.022 0.000 0.845 118 R HN 0.452 nan 8.270 nan 0.000 0.430 119 R N 1.268 121.753 120.500 -0.025 0.000 2.113 119 R HA -0.195 4.145 4.340 0.000 0.000 0.244 119 R C 2.098 178.380 176.300 -0.029 0.000 1.142 119 R CA 1.878 57.964 56.100 -0.023 0.000 0.953 119 R CB -0.502 29.787 30.300 -0.019 0.000 0.860 119 R HN 0.209 nan 8.270 nan 0.000 0.438 120 I N 0.440 120.988 120.570 -0.037 0.000 2.113 120 I HA -0.313 3.857 4.170 0.000 0.000 0.238 120 I C 2.925 179.013 176.117 -0.047 0.000 1.070 120 I CA 1.819 63.090 61.300 -0.048 0.000 1.332 120 I CB -0.468 37.493 38.000 -0.065 0.000 1.044 120 I HN 0.350 nan 8.210 nan 0.000 0.402 121 R N 1.564 122.036 120.500 -0.046 0.000 2.117 121 R HA -0.212 4.128 4.340 0.000 0.000 0.243 121 R C 2.128 178.408 176.300 -0.034 0.000 1.143 121 R CA 1.659 57.734 56.100 -0.042 0.000 0.968 121 R CB -0.114 30.164 30.300 -0.038 0.000 0.863 121 R HN 0.335 nan 8.270 nan 0.000 0.444 122 K N 0.102 120.485 120.400 -0.029 0.000 2.155 122 K HA -0.086 4.234 4.320 0.000 0.000 0.203 122 K C 2.003 178.588 176.600 -0.024 0.000 1.052 122 K CA 1.254 57.527 56.287 -0.024 0.000 0.948 122 K CB 0.016 32.504 32.500 -0.020 0.000 0.728 122 K HN 0.381 nan 8.250 nan 0.000 0.448 123 E N 0.923 121.107 120.200 -0.027 0.000 2.047 123 E HA -0.148 4.202 4.350 0.000 0.000 0.191 123 E C 1.722 178.304 176.600 -0.030 0.000 0.987 123 E CA 1.083 57.467 56.400 -0.027 0.000 0.799 123 E CB 0.010 29.693 29.700 -0.029 0.000 0.752 123 E HN 0.240 nan 8.360 nan 0.000 0.449 124 N N 0.267 118.945 118.700 -0.036 0.000 2.106 124 N HA -0.117 4.623 4.740 0.000 0.000 0.188 124 N C 1.861 177.352 175.510 -0.032 0.000 1.029 124 N CA 0.620 53.647 53.050 -0.038 0.000 0.848 124 N CB -0.472 37.986 38.487 -0.048 0.000 1.007 124 N HN -0.068 nan 8.380 nan 0.000 0.423 125 V N 1.496 121.392 119.914 -0.029 0.000 2.287 125 V HA -0.233 3.887 4.120 0.000 0.000 0.248 125 V C 1.394 177.476 176.094 -0.021 0.000 1.053 125 V CA 1.789 64.075 62.300 -0.024 0.000 1.027 125 V CB -0.513 31.297 31.823 -0.023 0.000 0.646 125 V HN 0.249 nan 8.190 nan 0.000 0.447 126 D N 0.206 120.594 120.400 -0.020 0.000 2.190 126 D HA -0.139 4.501 4.640 0.000 0.000 0.200 126 D C 1.938 178.228 176.300 -0.017 0.000 0.992 126 D CA 1.557 55.547 54.000 -0.017 0.000 0.854 126 D CB -0.225 40.565 40.800 -0.016 0.000 0.936 126 D HN 0.493 nan 8.370 nan 0.000 0.462 127 A N -0.961 121.847 122.820 -0.019 0.000 2.238 127 A HA 0.436 4.757 4.320 0.000 0.000 0.208 127 A C 1.721 179.294 177.584 -0.018 0.000 1.177 127 A CA 1.098 53.124 52.037 -0.019 0.000 0.804 127 A CB 0.021 19.008 19.000 -0.022 0.000 0.823 127 A HN 0.264 nan 8.150 nan 0.000 0.482 128 G N -1.022 107.767 108.800 -0.018 0.000 2.168 128 G HA2 -0.179 3.781 3.960 0.000 0.000 0.197 128 G HA3 -0.179 3.781 3.960 0.000 0.000 0.197 128 G C -0.084 174.805 174.900 -0.018 0.000 0.997 128 G CA 0.129 45.219 45.100 -0.017 0.000 0.658 128 G HN 0.532 nan 8.290 nan 0.000 0.513 129 E N 0.555 120.742 120.200 -0.022 0.000 2.414 129 E HA 0.416 4.766 4.350 0.000 0.000 0.263 129 E C 0.352 176.940 176.600 -0.020 0.000 1.000 129 E CA 0.199 56.584 56.400 -0.023 0.000 0.914 129 E CB 0.326 30.007 29.700 -0.031 0.000 0.948 129 E HN 0.454 nan 8.360 nan 0.000 0.444 130 R N 1.218 121.709 120.500 -0.015 0.000 2.651 130 R HA 0.460 4.800 4.340 0.000 0.000 0.278 130 R C -1.128 175.168 176.300 -0.006 0.000 1.010 130 R CA -0.741 55.351 56.100 -0.012 0.000 0.896 130 R CB 1.367 31.660 30.300 -0.011 0.000 1.211 130 R HN 0.400 nan 8.270 nan 0.000 0.456 131 A N 3.480 126.295 122.820 -0.009 0.000 2.457 131 A HA 0.243 4.563 4.320 0.000 0.000 0.298 131 A C -0.069 177.513 177.584 -0.003 0.000 1.288 131 A CA -0.444 51.592 52.037 -0.002 0.000 0.956 131 A CB -0.215 18.777 19.000 -0.012 0.000 1.135 131 A HN 0.531 nan 8.150 nan 0.000 0.535 132 K N 1.435 121.854 120.400 0.031 0.000 2.229 132 K HA 0.107 4.427 4.320 0.000 0.000 0.250 132 K C -0.006 176.514 176.600 -0.133 0.000 1.016 132 K CA 0.199 56.488 56.287 0.005 0.000 0.866 132 K CB 0.407 33.008 32.500 0.168 0.000 1.028 132 K HN 0.796 nan 8.250 nan 0.000 0.514 133 Q N -0.837 118.751 119.800 -0.353 0.000 2.359 133 Q HA 0.379 4.719 4.340 0.000 0.000 0.274 133 Q C -1.403 174.057 176.000 -0.900 0.000 1.074 133 Q CA -0.613 54.915 55.803 -0.458 0.000 0.810 133 Q CB 2.382 30.983 28.738 -0.228 0.000 1.342 133 Q HN 0.735 nan 8.270 nan 0.000 0.427 134 A N 1.938 124.254 122.820 -0.840 0.000 2.555 134 A HA 0.104 4.424 4.320 0.000 0.000 0.233 134 A C -0.287 177.109 177.584 -0.314 0.000 1.060 134 A CA -0.187 51.421 52.037 -0.716 0.000 0.759 134 A CB -0.004 18.890 19.000 -0.177 0.000 0.995 134 A HN 0.618 nan 8.150 nan 0.000 0.506 135 L N 2.597 123.753 121.223 -0.111 0.000 2.477 135 L HA 0.445 4.785 4.340 0.000 0.000 0.272 135 L C 0.791 177.776 176.870 0.192 0.000 1.157 135 L CA 0.499 55.357 54.840 0.030 0.000 0.889 135 L CB -0.267 41.808 42.059 0.028 0.000 1.158 135 L HN 0.869 nan 8.230 nan 0.000 0.473 136 A N 5.179 128.097 122.820 0.164 0.000 2.445 136 A HA 0.259 4.579 4.320 0.000 0.000 0.242 136 A C -0.480 177.343 177.584 0.399 0.000 1.075 136 A CA -0.067 52.092 52.037 0.203 0.000 0.777 136 A CB -0.250 18.817 19.000 0.113 0.000 1.013 136 A HN 0.755 nan 8.150 nan 0.000 0.493 137 F N 1.719 121.667 119.950 -0.003 0.000 2.564 137 F HA 0.409 4.936 4.527 0.000 0.000 0.368 137 F C 0.113 175.883 175.800 -0.050 0.000 1.127 137 F CA -0.359 57.488 58.000 -0.254 0.000 1.170 137 F CB 0.627 39.204 39.000 -0.705 0.000 1.397 137 F HN 0.754 nan 8.300 nan 0.000 0.493 138 E N 1.748 121.871 120.200 -0.129 0.000 2.322 138 E HA 0.274 4.624 4.350 0.000 0.000 0.257 138 E C 1.100 177.518 176.600 -0.304 0.000 1.155 138 E CA -0.548 55.831 56.400 -0.036 0.000 0.936 138 E CB 0.713 30.427 29.700 0.022 0.000 1.130 138 E HN 0.516 nan 8.360 nan 0.000 0.465 139 R N 0.200 120.587 120.500 -0.188 0.000 2.119 139 R HA -0.195 4.145 4.340 0.000 0.000 0.246 139 R C 1.716 177.858 176.300 -0.263 0.000 1.146 139 R CA 2.562 58.458 56.100 -0.340 0.000 0.962 139 R CB -0.909 29.353 30.300 -0.064 0.000 0.863 139 R HN 0.612 nan 8.270 nan 0.000 0.442 140 T N 0.955 115.407 114.554 -0.170 0.000 2.720 140 T HA -0.133 4.217 4.350 0.000 0.000 0.268 140 T C 1.122 175.713 174.700 -0.182 0.000 1.037 140 T CA 1.641 63.664 62.100 -0.129 0.000 1.144 140 T CB -0.381 68.458 68.868 -0.048 0.000 0.864 140 T HN 0.416 nan 8.240 nan 0.000 0.444 141 D N 0.692 120.913 120.400 -0.299 0.000 2.097 141 D HA -0.091 4.549 4.640 0.000 0.000 0.195 141 D C 1.894 177.873 176.300 -0.536 0.000 0.989 141 D CA 0.875 54.630 54.000 -0.408 0.000 0.827 141 D CB -0.397 39.916 40.800 -0.812 0.000 0.966 141 D HN 0.263 nan 8.370 nan 0.000 0.456 142 F N 2.966 122.330 119.950 -0.977 0.000 2.025 142 F HA -0.229 4.298 4.527 0.000 0.000 0.297 142 F C 1.911 177.562 175.800 -0.247 0.000 1.132 142 F CA 1.505 59.184 58.000 -0.535 0.000 1.191 142 F CB -0.654 37.996 39.000 -0.584 0.000 0.963 142 F HN -0.170 nan 8.300 nan 0.000 0.481 143 D N -0.113 120.031 120.400 -0.427 0.000 2.123 143 D HA -0.212 4.428 4.640 0.000 0.000 0.196 143 D C 2.319 178.467 176.300 -0.254 0.000 0.992 143 D CA 1.471 55.207 54.000 -0.440 0.000 0.833 143 D CB -0.453 40.173 40.800 -0.290 0.000 0.954 143 D HN 0.511 nan 8.370 nan 0.000 0.455 144 Q N 0.067 119.772 119.800 -0.158 0.000 2.084 144 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 144 Q C 2.400 178.378 176.000 -0.037 0.000 0.978 144 Q CA 0.802 56.560 55.803 -0.075 0.000 0.844 144 Q CB 0.189 28.915 28.738 -0.020 0.000 0.898 144 Q HN 0.137 nan 8.270 nan 0.000 0.426 145 V N 0.368 120.286 119.914 0.007 0.000 2.307 145 V HA -0.266 3.854 4.120 0.000 0.000 0.245 145 V C 2.245 178.353 176.094 0.023 0.000 1.045 145 V CA 1.987 64.350 62.300 0.105 0.000 1.024 145 V CB -0.565 31.434 31.823 0.293 0.000 0.651 145 V HN 0.295 nan 8.190 nan 0.000 0.449 146 R N 1.143 121.579 120.500 -0.106 0.000 2.103 146 R HA -0.224 4.116 4.340 0.000 0.000 0.234 146 R C 2.697 178.930 176.300 -0.111 0.000 1.132 146 R CA 2.304 58.302 56.100 -0.171 0.000 0.925 146 R CB -0.702 29.307 30.300 -0.485 0.000 0.842 146 R HN 0.633 nan 8.270 nan 0.000 0.430 147 S N 0.160 115.776 115.700 -0.140 0.000 2.421 147 S HA -0.244 4.226 4.470 0.000 0.000 0.239 147 S C 1.947 176.518 174.600 -0.049 0.000 1.054 147 S CA 1.774 59.919 58.200 -0.091 0.000 1.035 147 S CB -0.573 62.572 63.200 -0.093 0.000 0.840 147 S HN 0.418 nan 8.310 nan 0.000 0.475 148 L N 0.431 121.635 121.223 -0.032 0.000 2.071 148 L HA 0.132 4.472 4.340 0.000 0.000 0.201 148 L C 2.782 179.656 176.870 0.007 0.000 1.076 148 L CA 1.583 56.417 54.840 -0.009 0.000 0.755 148 L CB -0.359 41.703 42.059 0.005 0.000 0.915 148 L HN 0.464 nan 8.230 nan 0.000 0.445 149 M N -1.105 118.508 119.600 0.022 0.000 2.556 149 M HA 0.002 4.482 4.480 0.000 0.000 0.245 149 M C 1.774 178.094 176.300 0.034 0.000 1.128 149 M CA 0.682 56.003 55.300 0.036 0.000 1.069 149 M CB -0.498 32.135 32.600 0.056 0.000 1.469 149 M HN 0.240 nan 8.290 nan 0.000 0.494 150 E N 2.955 123.164 120.200 0.016 0.000 2.118 150 E HA -0.241 4.109 4.350 0.000 0.000 0.195 150 E C 0.744 177.358 176.600 0.023 0.000 0.992 150 E CA 2.171 58.581 56.400 0.017 0.000 0.804 150 E CB -0.717 28.975 29.700 -0.012 0.000 0.741 150 E HN 0.787 nan 8.360 nan 0.000 0.458 151 N N 0.912 119.620 118.700 0.014 0.000 2.501 151 N HA -0.025 4.716 4.740 0.000 0.000 0.195 151 N C -0.114 175.411 175.510 0.025 0.000 1.213 151 N CA 0.301 53.360 53.050 0.016 0.000 0.864 151 N CB 0.648 39.139 38.487 0.007 0.000 0.999 151 N HN -0.013 nan 8.380 nan 0.000 0.454 152 S N 0.229 115.950 115.700 0.034 0.000 2.462 152 S HA 0.154 4.624 4.470 0.000 0.000 0.294 152 S C -0.015 174.616 174.600 0.052 0.000 1.144 152 S CA -0.846 57.379 58.200 0.041 0.000 1.088 152 S CB 0.839 64.065 63.200 0.044 0.000 1.009 152 S HN 0.257 nan 8.310 nan 0.000 0.484 153 D N 2.573 123.002 120.400 0.048 0.000 2.333 153 D HA 0.082 4.722 4.640 0.000 0.000 0.208 153 D C 0.669 177.008 176.300 0.066 0.000 0.984 153 D CA -0.033 54.000 54.000 0.054 0.000 0.873 153 D CB -0.019 40.806 40.800 0.041 0.000 0.935 153 D HN 0.379 nan 8.370 nan 0.000 0.521 154 R N 0.796 121.334 120.500 0.063 0.000 2.486 154 R HA -0.018 4.322 4.340 0.000 0.000 0.303 154 R C 1.043 177.401 176.300 0.096 0.000 0.958 154 R CA -0.182 55.959 56.100 0.069 0.000 1.077 154 R CB 0.370 30.705 30.300 0.059 0.000 0.921 154 R HN 0.271 nan 8.270 nan 0.000 0.406 155 C N 3.516 122.883 119.300 0.111 0.000 2.413 155 C HA -0.110 4.350 4.460 0.000 0.000 0.277 155 C C 2.452 177.551 174.990 0.181 0.000 1.265 155 C CA 0.928 60.047 59.018 0.168 0.000 1.752 155 C CB -0.559 27.278 27.740 0.161 0.000 1.998 155 C HN 0.791 nan 8.230 nan 0.000 0.489 156 Q N -0.138 119.731 119.800 0.114 0.000 2.224 156 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 156 Q C 1.630 177.658 176.000 0.047 0.000 0.970 156 Q CA 1.442 57.288 55.803 0.070 0.000 0.865 156 Q CB -0.233 28.535 28.738 0.049 0.000 0.922 156 Q HN 0.691 nan 8.270 nan 0.000 0.445 157 D N 0.287 120.729 120.400 0.069 0.000 2.149 157 D HA -0.082 4.558 4.640 0.000 0.000 0.201 157 D C 1.905 178.253 176.300 0.080 0.000 0.972 157 D CA 0.673 54.711 54.000 0.064 0.000 0.835 157 D CB -0.042 40.797 40.800 0.066 0.000 0.966 157 D HN 0.276 nan 8.370 nan 0.000 0.476 158 I N 0.591 121.236 120.570 0.125 0.000 2.361 158 I HA -0.192 3.978 4.170 0.000 0.000 0.251 158 I C 2.506 178.720 176.117 0.161 0.000 1.133 158 I CA 0.747 62.154 61.300 0.178 0.000 1.413 158 I CB -0.414 37.740 38.000 0.256 0.000 1.073 158 I HN -0.010 nan 8.210 nan 0.000 0.424 159 R N 1.602 122.123 120.500 0.034 0.000 2.056 159 R HA -0.123 4.217 4.340 0.000 0.000 0.227 159 R C 2.172 178.375 176.300 -0.161 0.000 1.149 159 R CA 1.627 57.534 56.100 -0.321 0.000 0.937 159 R CB -0.131 29.772 30.300 -0.662 0.000 0.835 159 R HN 0.257 nan 8.270 nan 0.000 0.430 160 N N 1.278 119.908 118.700 -0.116 0.000 2.096 160 N HA -0.230 4.510 4.740 0.000 0.000 0.195 160 N C 1.592 177.086 175.510 -0.027 0.000 1.017 160 N CA 1.213 54.224 53.050 -0.066 0.000 0.870 160 N CB -0.493 37.971 38.487 -0.039 0.000 1.024 160 N HN 0.182 nan 8.380 nan 0.000 0.434 161 L N 0.610 121.849 121.223 0.026 0.000 2.093 161 L HA 0.051 4.391 4.340 0.000 0.000 0.208 161 L C 2.024 178.956 176.870 0.103 0.000 1.085 161 L CA 1.358 56.249 54.840 0.085 0.000 0.755 161 L CB -1.117 41.014 42.059 0.118 0.000 0.904 161 L HN 0.169 nan 8.230 nan 0.000 0.435 162 A N -0.713 122.176 122.820 0.114 0.000 1.858 162 A HA -0.257 4.063 4.320 0.000 0.000 0.216 162 A C 2.232 179.923 177.584 0.178 0.000 1.190 162 A CA 1.757 53.909 52.037 0.191 0.000 0.617 162 A CB -1.203 17.935 19.000 0.229 0.000 0.827 162 A HN 0.491 nan 8.150 nan 0.000 0.443 163 F N 1.026 120.888 119.950 -0.145 0.000 2.025 163 F HA -0.226 4.301 4.527 0.000 0.000 0.297 163 F C 1.869 177.426 175.800 -0.404 0.000 1.132 163 F CA 2.041 59.732 58.000 -0.515 0.000 1.191 163 F CB -0.995 37.483 39.000 -0.869 0.000 0.963 163 F HN 0.133 nan 8.300 nan 0.000 0.481 164 L N 0.305 121.034 121.223 -0.824 0.000 2.189 164 L HA -0.180 4.160 4.340 0.000 0.000 0.214 164 L C 2.751 179.205 176.870 -0.694 0.000 1.097 164 L CA 1.335 55.576 54.840 -0.999 0.000 0.764 164 L CB -1.524 40.128 42.059 -0.678 0.000 0.900 164 L HN 0.432 nan 8.230 nan 0.000 0.436 165 G N -0.167 108.405 108.800 -0.380 0.000 2.394 165 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 165 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 165 G C 1.599 176.376 174.900 -0.204 0.000 1.176 165 G CA 0.422 45.335 45.100 -0.313 0.000 0.786 165 G HN 0.239 nan 8.290 nan 0.000 0.533 166 I N 1.379 121.894 120.570 -0.091 0.000 2.252 166 I HA -0.088 4.082 4.170 0.000 0.000 0.245 166 I C 3.183 179.228 176.117 -0.121 0.000 1.102 166 I CA 0.983 62.277 61.300 -0.010 0.000 1.385 166 I CB -0.120 37.977 38.000 0.162 0.000 1.064 166 I HN 0.241 nan 8.210 nan 0.000 0.414 167 A N 0.312 122.946 122.820 -0.309 0.000 1.862 167 A HA -0.373 3.947 4.320 0.000 0.000 0.217 167 A C 2.264 179.717 177.584 -0.218 0.000 1.251 167 A CA 2.380 54.204 52.037 -0.355 0.000 0.673 167 A CB -1.582 16.964 19.000 -0.756 0.000 0.843 167 A HN 0.507 nan 8.150 nan 0.000 0.458 168 Y N 1.050 121.128 120.300 -0.370 0.000 2.069 168 Y HA -0.320 4.230 4.550 0.000 0.000 0.278 168 Y C 2.531 178.316 175.900 -0.191 0.000 1.175 168 Y CA 2.492 60.429 58.100 -0.271 0.000 1.134 168 Y CB -0.457 37.759 38.460 -0.406 0.000 0.965 168 Y HN 0.435 nan 8.280 nan 0.000 0.498 169 N N -0.492 118.148 118.700 -0.100 0.000 2.018 169 N HA -0.203 4.537 4.740 0.000 0.000 0.196 169 N C 1.921 177.353 175.510 -0.131 0.000 1.043 169 N CA 2.671 55.674 53.050 -0.078 0.000 0.856 169 N CB -0.762 37.730 38.487 0.008 0.000 1.042 169 N HN 0.629 nan 8.380 nan 0.000 0.423 170 T N -1.807 112.686 114.554 -0.102 0.000 3.081 170 T HA 0.087 4.437 4.350 0.000 0.000 0.255 170 T C 1.290 175.920 174.700 -0.117 0.000 1.113 170 T CA 0.435 62.486 62.100 -0.083 0.000 1.082 170 T CB 0.058 68.908 68.868 -0.030 0.000 0.939 170 T HN 0.182 nan 8.240 nan 0.000 0.506 171 L N -0.792 120.329 121.223 -0.171 0.000 4.555 171 L HA -0.149 4.191 4.340 0.000 0.000 0.431 171 L C 0.459 177.240 176.870 -0.148 0.000 1.136 171 L CA 0.487 55.214 54.840 -0.189 0.000 0.972 171 L CB -2.055 39.889 42.059 -0.191 0.000 1.999 171 L HN 0.456 nan 8.230 nan 0.000 0.900 172 L N 0.238 121.406 121.223 -0.092 0.000 2.490 172 L HA 0.044 4.384 4.340 0.000 0.000 0.274 172 L C 1.405 178.253 176.870 -0.037 0.000 1.201 172 L CA 0.108 54.922 54.840 -0.044 0.000 0.869 172 L CB 0.278 42.340 42.059 0.006 0.000 1.123 172 L HN 0.151 nan 8.230 nan 0.000 0.484 173 R N 2.297 122.791 120.500 -0.011 0.000 2.784 173 R HA 0.020 4.360 4.340 0.000 0.000 0.266 173 R C 1.556 177.911 176.300 0.093 0.000 1.044 173 R CA -0.058 56.068 56.100 0.043 0.000 1.151 173 R CB 0.463 30.834 30.300 0.117 0.000 1.037 173 R HN 0.656 nan 8.270 nan 0.000 0.478 174 I N -0.564 120.092 120.570 0.143 0.000 2.226 174 I HA -0.190 3.980 4.170 0.000 0.000 0.245 174 I C 1.877 178.042 176.117 0.081 0.000 1.100 174 I CA 1.793 63.182 61.300 0.149 0.000 1.374 174 I CB -0.545 37.559 38.000 0.174 0.000 1.057 174 I HN 0.591 nan 8.210 nan 0.000 0.413 175 A N 1.342 124.210 122.820 0.079 0.000 2.019 175 A HA -0.171 4.149 4.320 0.000 0.000 0.219 175 A C 2.196 179.819 177.584 0.065 0.000 1.164 175 A CA 1.738 53.812 52.037 0.062 0.000 0.644 175 A CB -0.672 18.383 19.000 0.093 0.000 0.805 175 A HN 0.669 nan 8.150 nan 0.000 0.449 176 E N -0.467 119.778 120.200 0.076 0.000 2.208 176 E HA -0.061 4.289 4.350 0.000 0.000 0.193 176 E C 1.686 178.343 176.600 0.095 0.000 0.988 176 E CA 0.894 57.339 56.400 0.074 0.000 0.828 176 E CB -0.196 29.539 29.700 0.058 0.000 0.763 176 E HN 0.724 nan 8.360 nan 0.000 0.478 177 I N 1.310 121.945 120.570 0.109 0.000 2.277 177 I HA -0.144 4.026 4.170 0.000 0.000 0.243 177 I C 2.461 178.684 176.117 0.177 0.000 1.094 177 I CA 0.722 62.122 61.300 0.166 0.000 1.393 177 I CB -0.206 37.907 38.000 0.188 0.000 1.078 177 I HN 0.012 nan 8.210 nan 0.000 0.417 178 A N 0.610 123.470 122.820 0.068 0.000 2.186 178 A HA -0.143 4.177 4.320 0.000 0.000 0.219 178 A C 2.187 179.762 177.584 -0.015 0.000 1.159 178 A CA 1.323 53.361 52.037 0.003 0.000 0.680 178 A CB -0.584 18.353 19.000 -0.105 0.000 0.787 178 A HN 0.381 nan 8.150 nan 0.000 0.467 179 R N -1.172 119.381 120.500 0.088 0.000 2.362 179 R HA 0.280 4.620 4.340 0.000 0.000 0.227 179 R C -0.411 176.047 176.300 0.264 0.000 0.905 179 R CA -0.273 55.935 56.100 0.179 0.000 1.067 179 R CB 0.079 30.465 30.300 0.143 0.000 1.078 179 R HN 0.432 nan 8.270 nan 0.000 0.516 180 I N 2.915 123.623 120.570 0.231 0.000 2.792 180 I HA -0.101 4.069 4.170 0.000 0.000 0.284 180 I C 0.518 176.755 176.117 0.200 0.000 1.166 180 I CA 0.666 62.085 61.300 0.199 0.000 1.375 180 I CB 0.090 38.203 38.000 0.188 0.000 1.421 180 I HN -0.100 nan 8.210 nan 0.000 0.544 181 R N 4.823 125.414 120.500 0.152 0.000 2.490 181 R HA 0.132 4.473 4.340 0.000 0.000 0.280 181 R C 1.168 177.498 176.300 0.050 0.000 1.077 181 R CA -0.489 55.661 56.100 0.083 0.000 1.065 181 R CB 1.068 31.386 30.300 0.031 0.000 1.003 181 R HN 0.465 nan 8.270 nan 0.000 0.470 182 V N 3.817 123.740 119.914 0.014 0.000 2.469 182 V HA -0.317 3.804 4.120 0.000 0.000 0.251 182 V C 2.412 178.504 176.094 -0.004 0.000 1.064 182 V CA 2.123 64.420 62.300 -0.005 0.000 1.066 182 V CB -0.694 31.109 31.823 -0.033 0.000 0.667 182 V HN 0.798 nan 8.190 nan 0.000 0.461 183 K N -0.226 120.169 120.400 -0.008 0.000 2.211 183 K HA -0.194 4.126 4.320 0.000 0.000 0.203 183 K C 1.437 178.044 176.600 0.012 0.000 1.050 183 K CA 1.811 58.093 56.287 -0.009 0.000 0.945 183 K CB -0.415 32.072 32.500 -0.021 0.000 0.732 183 K HN 0.402 nan 8.250 nan 0.000 0.451 184 D N 1.438 121.863 120.400 0.043 0.000 2.264 184 D HA 0.016 4.656 4.640 0.000 0.000 0.208 184 D C 0.856 177.204 176.300 0.079 0.000 0.966 184 D CA 0.557 54.607 54.000 0.085 0.000 0.864 184 D CB 0.062 40.939 40.800 0.129 0.000 0.933 184 D HN 0.280 nan 8.370 nan 0.000 0.499 185 I N 0.910 121.512 120.570 0.053 0.000 2.618 185 I HA 0.003 4.173 4.170 0.000 0.000 0.284 185 I C 0.514 176.652 176.117 0.034 0.000 1.146 185 I CA 0.473 61.801 61.300 0.046 0.000 1.425 185 I CB 0.884 38.902 38.000 0.031 0.000 1.383 185 I HN -0.227 nan 8.210 nan 0.000 0.562 186 S N 5.430 121.154 115.700 0.040 0.000 2.543 186 S HA 0.534 5.004 4.470 0.000 0.000 0.271 186 S C -0.689 173.930 174.600 0.032 0.000 1.148 186 S CA -0.798 57.420 58.200 0.029 0.000 0.914 186 S CB 1.522 64.740 63.200 0.031 0.000 1.096 186 S HN 0.523 nan 8.310 nan 0.000 0.471 187 R N 1.249 121.763 120.500 0.024 0.000 2.540 187 R HA 0.579 4.919 4.340 0.000 0.000 0.287 187 R C 0.571 176.884 176.300 0.023 0.000 0.980 187 R CA -0.617 55.498 56.100 0.025 0.000 0.966 187 R CB 1.294 31.607 30.300 0.021 0.000 1.106 187 R HN 0.728 nan 8.270 nan 0.000 0.480 188 T N -2.281 112.287 114.554 0.025 0.000 2.770 188 T HA 0.097 4.447 4.350 0.000 0.000 0.281 188 T C 0.550 175.261 174.700 0.017 0.000 0.981 188 T CA -0.648 61.465 62.100 0.022 0.000 0.955 188 T CB 0.625 69.507 68.868 0.024 0.000 1.060 188 T HN 0.396 nan 8.240 nan 0.000 0.531 189 D N -0.045 120.364 120.400 0.015 0.000 2.347 189 D HA 0.106 4.746 4.640 0.000 0.000 0.213 189 D C 1.985 178.293 176.300 0.013 0.000 0.985 189 D CA 0.596 54.603 54.000 0.012 0.000 0.879 189 D CB -0.328 40.478 40.800 0.010 0.000 0.919 189 D HN 0.810 nan 8.370 nan 0.000 0.526 190 G N -0.506 108.304 108.800 0.016 0.000 2.939 190 G HA2 0.272 4.232 3.960 0.000 0.000 0.210 190 G HA3 0.272 4.232 3.960 0.000 0.000 0.210 190 G C 1.215 176.127 174.900 0.020 0.000 1.160 190 G CA 0.598 45.708 45.100 0.017 0.000 0.770 190 G HN 0.398 nan 8.290 nan 0.000 0.543 191 G N 0.030 108.843 108.800 0.021 0.000 2.491 191 G HA2 -0.223 3.737 3.960 0.000 0.000 0.203 191 G HA3 -0.223 3.737 3.960 0.000 0.000 0.203 191 G C 0.598 175.516 174.900 0.029 0.000 1.052 191 G CA -0.260 44.854 45.100 0.023 0.000 0.675 191 G HN 0.560 nan 8.290 nan 0.000 0.504 192 R N 0.950 121.469 120.500 0.033 0.000 2.619 192 R HA 0.380 4.720 4.340 0.000 0.000 0.268 192 R C 1.094 177.419 176.300 0.041 0.000 0.990 192 R CA 0.508 56.632 56.100 0.040 0.000 1.092 192 R CB 0.199 30.523 30.300 0.040 0.000 0.935 192 R HN 0.426 nan 8.270 nan 0.000 0.415 193 M N 2.159 121.788 119.600 0.050 0.000 2.163 193 M HA 0.296 4.776 4.480 0.000 0.000 0.305 193 M C -0.403 175.929 176.300 0.052 0.000 1.166 193 M CA 0.028 55.358 55.300 0.051 0.000 1.132 193 M CB 0.632 33.269 32.600 0.061 0.000 1.413 193 M HN 0.408 nan 8.290 nan 0.000 0.478 194 L N 1.669 122.924 121.223 0.054 0.000 2.493 194 L HA 0.531 4.872 4.340 0.000 0.000 0.265 194 L C -1.406 175.508 176.870 0.072 0.000 0.954 194 L CA -0.348 54.527 54.840 0.059 0.000 0.844 194 L CB 2.272 44.364 42.059 0.055 0.000 1.302 194 L HN 0.577 nan 8.230 nan 0.000 0.405 195 I N 2.491 123.107 120.570 0.077 0.000 2.433 195 I HA 0.351 4.521 4.170 0.000 0.000 0.292 195 I C -0.524 175.658 176.117 0.108 0.000 1.001 195 I CA -0.699 60.657 61.300 0.093 0.000 1.119 195 I CB 1.673 39.725 38.000 0.087 0.000 1.289 195 I HN 0.569 nan 8.210 nan 0.000 0.438 196 H N 7.011 126.105 119.070 0.040 0.000 2.473 196 H HA 0.565 5.122 4.556 0.000 0.000 0.327 196 H C -1.514 173.840 175.328 0.043 0.000 1.105 196 H CA -0.417 55.652 56.048 0.035 0.000 1.280 196 H CB 1.723 31.502 29.762 0.027 0.000 1.450 196 H HN 0.454 nan 8.280 nan 0.000 0.492 197 I N 4.224 124.421 120.570 -0.622 0.000 2.447 197 I HA 0.214 4.384 4.170 0.000 0.000 0.287 197 I C 1.022 176.831 176.117 -0.513 0.000 1.023 197 I CA -0.223 60.848 61.300 -0.381 0.000 1.083 197 I CB 2.323 40.228 38.000 -0.159 0.000 1.245 197 I HN 0.807 nan 8.210 nan 0.000 0.434 198 G N 4.925 113.593 108.800 -0.221 0.000 2.662 198 G HA2 0.082 4.042 3.960 0.000 0.000 0.207 198 G HA3 0.082 4.042 3.960 0.000 0.000 0.207 198 G C 0.651 175.540 174.900 -0.018 0.000 1.154 198 G CA -0.052 45.012 45.100 -0.060 0.000 0.837 198 G HN 0.449 nan 8.290 nan 0.000 0.580 199 R N 0.501 121.007 120.500 0.009 0.000 2.457 199 R HA 0.557 4.897 4.340 0.000 0.000 0.284 199 R C -1.024 175.287 176.300 0.018 0.000 1.024 199 R CA 0.301 56.414 56.100 0.021 0.000 1.025 199 R CB 1.155 31.478 30.300 0.039 0.000 1.063 199 R HN 0.268 nan 8.270 nan 0.000 0.493 200 T N 0.728 115.297 114.554 0.025 0.000 3.087 200 T HA 0.121 4.471 4.350 0.000 0.000 0.351 200 T C 0.526 175.252 174.700 0.043 0.000 1.520 200 T CA -0.573 61.546 62.100 0.032 0.000 1.111 200 T CB 1.262 70.138 68.868 0.013 0.000 1.353 200 T HN 0.818 nan 8.240 nan 0.000 0.481 201 K N 1.796 122.231 120.400 0.059 0.000 2.037 201 K HA -0.295 4.025 4.320 0.000 0.000 0.229 201 K C 1.910 178.542 176.600 0.053 0.000 1.040 201 K CA 3.484 59.811 56.287 0.068 0.000 0.981 201 K CB -1.155 31.388 32.500 0.071 0.000 0.749 201 K HN 0.860 nan 8.250 nan 0.000 0.451 202 T N -1.917 112.662 114.554 0.041 0.000 3.067 202 T HA 0.038 4.388 4.350 0.000 0.000 0.261 202 T C 0.552 175.266 174.700 0.023 0.000 1.110 202 T CA 0.495 62.614 62.100 0.032 0.000 1.113 202 T CB 0.023 68.906 68.868 0.026 0.000 0.917 202 T HN 0.246 nan 8.240 nan 0.000 0.499 203 L N 2.100 123.335 121.223 0.020 0.000 2.406 203 L HA 0.636 4.976 4.340 0.000 0.000 0.272 203 L C -0.974 175.904 176.870 0.013 0.000 0.980 203 L CA -1.070 53.777 54.840 0.012 0.000 0.831 203 L CB 2.177 44.237 42.059 0.003 0.000 1.253 203 L HN 0.088 nan 8.230 nan 0.000 0.406 204 V N 2.483 122.405 119.914 0.013 0.000 2.239 204 V HA 0.756 4.876 4.120 0.000 0.000 0.267 204 V C 0.007 176.109 176.094 0.014 0.000 1.056 204 V CA 0.061 62.370 62.300 0.014 0.000 0.830 204 V CB -0.060 31.769 31.823 0.011 0.000 1.090 204 V HN 0.791 nan 8.190 nan 0.000 0.459 205 S N 1.382 117.093 115.700 0.018 0.000 2.568 205 S HA 0.572 5.042 4.470 0.000 0.000 0.293 205 S C 0.748 175.378 174.600 0.049 0.000 1.089 205 S CA 0.071 58.287 58.200 0.026 0.000 0.945 205 S CB 1.885 65.098 63.200 0.022 0.000 1.077 205 S HN 0.887 nan 8.310 nan 0.000 0.485 206 T N -1.860 112.726 114.554 0.054 0.000 3.100 206 T HA 0.344 4.694 4.350 0.000 0.000 0.253 206 T C 1.307 176.071 174.700 0.108 0.000 1.118 206 T CA 0.437 62.581 62.100 0.073 0.000 1.058 206 T CB -0.140 68.753 68.868 0.042 0.000 0.953 206 T HN 0.825 nan 8.240 nan 0.000 0.515 207 A N 1.138 124.021 122.820 0.106 0.000 1.970 207 A HA 0.689 5.009 4.320 0.000 0.000 0.204 207 A C 1.775 179.474 177.584 0.191 0.000 1.325 207 A CA 0.654 52.774 52.037 0.138 0.000 0.767 207 A CB -0.883 18.162 19.000 0.075 0.000 0.949 207 A HN 1.050 nan 8.150 nan 0.000 0.481 208 G N -0.836 108.004 108.800 0.066 0.000 2.574 208 G HA2 -0.013 3.947 3.960 0.000 0.000 0.295 208 G HA3 -0.013 3.947 3.960 0.000 0.000 0.295 208 G C 0.374 175.239 174.900 -0.059 0.000 1.300 208 G CA 1.419 46.491 45.100 -0.046 0.000 0.944 208 G HN 2.005 nan 8.290 nan 0.000 0.551 209 V N -3.479 116.338 119.914 -0.161 0.000 3.102 209 V HA 0.940 5.060 4.120 0.000 0.000 0.312 209 V C -0.481 175.542 176.094 -0.120 0.000 1.135 209 V CA -0.496 61.753 62.300 -0.085 0.000 1.022 209 V CB 2.089 33.880 31.823 -0.052 0.000 1.056 209 V HN 1.057 nan 8.190 nan 0.000 0.436 210 E N 1.702 121.897 120.200 -0.009 0.000 2.199 210 E HA 0.540 4.890 4.350 0.000 0.000 0.269 210 E C -1.455 175.155 176.600 0.017 0.000 0.899 210 E CA -0.984 55.433 56.400 0.028 0.000 0.772 210 E CB 2.544 32.301 29.700 0.096 0.000 1.155 210 E HN 0.652 nan 8.360 nan 0.000 0.408 211 K N 1.200 121.612 120.400 0.020 0.000 2.274 211 K HA 0.561 4.881 4.320 0.000 0.000 0.262 211 K C -0.652 175.966 176.600 0.030 0.000 0.961 211 K CA -0.764 55.533 56.287 0.015 0.000 0.833 211 K CB 2.157 34.661 32.500 0.005 0.000 1.102 211 K HN 0.528 nan 8.250 nan 0.000 0.436 212 A N 4.415 127.250 122.820 0.025 0.000 2.327 212 A HA 0.489 4.809 4.320 0.000 0.000 0.283 212 A C -0.097 177.509 177.584 0.037 0.000 1.127 212 A CA -0.611 51.446 52.037 0.033 0.000 0.810 212 A CB 0.302 19.319 19.000 0.029 0.000 1.066 212 A HN 0.688 nan 8.150 nan 0.000 0.492 213 L N 2.106 123.359 121.223 0.050 0.000 2.334 213 L HA 0.410 4.750 4.340 0.000 0.000 0.275 213 L C 1.017 177.928 176.870 0.068 0.000 1.036 213 L CA -0.651 54.226 54.840 0.063 0.000 0.807 213 L CB 1.791 43.896 42.059 0.077 0.000 1.231 213 L HN 0.908 nan 8.230 nan 0.000 0.438 214 S N 1.748 117.498 115.700 0.084 0.000 2.573 214 S HA 0.130 4.601 4.470 0.000 0.000 0.277 214 S C 1.261 175.910 174.600 0.082 0.000 1.346 214 S CA -0.602 57.650 58.200 0.086 0.000 1.034 214 S CB 0.761 64.030 63.200 0.116 0.000 0.879 214 S HN 0.625 nan 8.310 nan 0.000 0.528 215 L N 2.445 123.708 121.223 0.066 0.000 2.051 215 L HA -0.155 4.185 4.340 0.000 0.000 0.214 215 L C 2.759 179.670 176.870 0.068 0.000 1.076 215 L CA 1.917 56.792 54.840 0.058 0.000 0.758 215 L CB -1.314 40.772 42.059 0.045 0.000 0.890 215 L HN 1.024 nan 8.230 nan 0.000 0.433 216 G N -1.151 107.695 108.800 0.077 0.000 2.402 216 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 216 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 216 G C 1.536 176.508 174.900 0.119 0.000 1.162 216 G CA 0.715 45.865 45.100 0.083 0.000 0.777 216 G HN 0.225 nan 8.290 nan 0.000 0.539 217 V N 1.827 121.835 119.914 0.156 0.000 2.626 217 V HA -0.163 3.957 4.120 0.000 0.000 0.252 217 V C 3.288 179.470 176.094 0.147 0.000 1.067 217 V CA 2.274 64.686 62.300 0.187 0.000 1.081 217 V CB -0.689 31.245 31.823 0.185 0.000 0.686 217 V HN 0.673 nan 8.190 nan 0.000 0.468 218 T N -2.142 112.481 114.554 0.115 0.000 2.904 218 T HA -0.195 4.155 4.350 0.000 0.000 0.267 218 T C 1.851 176.609 174.700 0.098 0.000 1.059 218 T CA 1.348 63.508 62.100 0.100 0.000 1.137 218 T CB -0.144 68.770 68.868 0.076 0.000 0.879 218 T HN 0.301 nan 8.240 nan 0.000 0.467 219 K N 1.005 121.460 120.400 0.092 0.000 2.002 219 K HA 0.182 4.502 4.320 0.000 0.000 0.209 219 K C 2.257 178.921 176.600 0.107 0.000 1.048 219 K CA 1.177 57.513 56.287 0.082 0.000 0.930 219 K CB -0.746 31.795 32.500 0.068 0.000 0.714 219 K HN 0.339 nan 8.250 nan 0.000 0.438 220 L N 0.097 121.398 121.223 0.130 0.000 1.997 220 L HA -0.277 4.063 4.340 0.000 0.000 0.216 220 L C 2.192 179.184 176.870 0.203 0.000 1.074 220 L CA 1.432 56.371 54.840 0.164 0.000 0.763 220 L CB -0.740 41.434 42.059 0.192 0.000 0.890 220 L HN 0.051 nan 8.230 nan 0.000 0.434 221 V N -0.443 119.589 119.914 0.198 0.000 2.407 221 V HA -0.275 3.845 4.120 0.000 0.000 0.248 221 V C 2.327 178.542 176.094 0.202 0.000 1.055 221 V CA 1.832 64.270 62.300 0.231 0.000 1.049 221 V CB -0.540 31.390 31.823 0.177 0.000 0.662 221 V HN 0.437 nan 8.190 nan 0.000 0.455 222 E N -0.173 120.104 120.200 0.128 0.000 2.072 222 E HA -0.221 4.129 4.350 0.000 0.000 0.191 222 E C 2.467 179.108 176.600 0.068 0.000 0.985 222 E CA 1.098 57.541 56.400 0.072 0.000 0.801 222 E CB -0.187 29.544 29.700 0.052 0.000 0.750 222 E HN 0.420 nan 8.360 nan 0.000 0.452 223 R N 0.385 120.953 120.500 0.112 0.000 2.105 223 R HA -0.172 4.168 4.340 0.000 0.000 0.239 223 R C 2.209 178.598 176.300 0.147 0.000 1.135 223 R CA 1.624 57.791 56.100 0.111 0.000 0.967 223 R CB -0.311 30.067 30.300 0.131 0.000 0.861 223 R HN 0.453 nan 8.270 nan 0.000 0.442 224 W N 0.844 122.166 121.300 0.037 0.000 2.379 224 W HA -0.189 4.471 4.660 0.000 0.000 0.307 224 W C 1.478 177.998 176.519 0.002 0.000 1.200 224 W CA 0.926 58.292 57.345 0.035 0.000 1.297 224 W CB -0.441 29.053 29.460 0.057 0.000 1.140 224 W HN 0.064 nan 8.180 nan 0.000 0.507 225 I N 2.197 122.485 120.570 -0.470 0.000 2.151 225 I HA -0.428 3.742 4.170 0.000 0.000 0.243 225 I C 2.790 178.647 176.117 -0.434 0.000 1.080 225 I CA 2.367 63.308 61.300 -0.598 0.000 1.339 225 I CB -0.536 37.305 38.000 -0.264 0.000 1.039 225 I HN -0.011 nan 8.210 nan 0.000 0.409 226 S N 0.355 115.914 115.700 -0.236 0.000 2.354 226 S HA -0.190 4.280 4.470 0.000 0.000 0.219 226 S C 1.931 176.416 174.600 -0.192 0.000 1.035 226 S CA 1.600 59.703 58.200 -0.162 0.000 1.037 226 S CB -1.124 62.029 63.200 -0.078 0.000 0.956 226 S HN 0.281 nan 8.310 nan 0.000 0.428 227 V N 2.978 122.794 119.914 -0.163 0.000 2.720 227 V HA -0.139 3.981 4.120 0.000 0.000 0.256 227 V C 2.732 178.680 176.094 -0.243 0.000 1.082 227 V CA 1.710 63.935 62.300 -0.125 0.000 1.101 227 V CB -1.349 30.474 31.823 0.001 0.000 0.693 227 V HN 0.751 nan 8.190 nan 0.000 0.479 228 S N -0.283 115.078 115.700 -0.566 0.000 2.421 228 S HA 0.266 4.736 4.470 0.000 0.000 0.224 228 S C 1.816 176.166 174.600 -0.417 0.000 1.035 228 S CA 0.720 58.472 58.200 -0.746 0.000 0.953 228 S CB 0.259 62.299 63.200 -1.933 0.000 0.810 228 S HN 1.153 nan 8.310 nan 0.000 0.497 229 G N 1.094 109.672 108.800 -0.369 0.000 2.136 229 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 229 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 229 G C 0.750 175.527 174.900 -0.204 0.000 0.989 229 G CA 0.413 45.380 45.100 -0.222 0.000 0.682 229 G HN 1.326 nan 8.290 nan 0.000 0.522 230 V N -2.674 117.067 119.914 -0.288 0.000 3.078 230 V HA 0.341 4.461 4.120 0.000 0.000 0.265 230 V C 2.508 178.522 176.094 -0.133 0.000 1.122 230 V CA 2.184 64.372 62.300 -0.186 0.000 1.141 230 V CB -0.542 31.160 31.823 -0.202 0.000 0.735 230 V HN 1.391 nan 8.190 nan 0.000 0.498 231 A N -0.020 122.712 122.820 -0.146 0.000 2.251 231 A HA 0.047 4.367 4.320 0.000 0.000 0.209 231 A C 1.624 179.160 177.584 -0.080 0.000 1.187 231 A CA 0.700 52.675 52.037 -0.104 0.000 0.823 231 A CB -0.464 18.473 19.000 -0.105 0.000 0.846 231 A HN 0.503 nan 8.150 nan 0.000 0.486 232 D N 0.397 120.749 120.400 -0.080 0.000 2.350 232 D HA -0.018 4.622 4.640 0.000 0.000 0.216 232 D C -0.218 176.050 176.300 -0.054 0.000 0.968 232 D CA 1.003 54.966 54.000 -0.062 0.000 0.894 232 D CB 0.217 40.982 40.800 -0.058 0.000 0.909 232 D HN 0.447 nan 8.370 nan 0.000 0.520 233 D N -1.754 118.610 120.400 -0.059 0.000 2.931 233 D HA 0.134 4.774 4.640 0.000 0.000 0.215 233 D C -2.215 174.048 176.300 -0.061 0.000 1.297 233 D CA -1.708 52.258 54.000 -0.056 0.000 0.892 233 D CB 2.268 43.033 40.800 -0.058 0.000 1.642 233 D HN -0.306 nan 8.370 nan 0.000 0.560 234 P HA -0.008 nan 4.420 nan 0.000 0.217 234 P C 0.759 178.019 177.300 -0.066 0.000 1.150 234 P CA 0.825 63.894 63.100 -0.053 0.000 0.832 234 P CB 0.280 31.954 31.700 -0.045 0.000 0.787 235 N N -0.821 117.828 118.700 -0.086 0.000 2.434 235 N HA 0.011 4.751 4.740 0.000 0.000 0.196 235 N C 0.177 175.563 175.510 -0.207 0.000 1.183 235 N CA 0.123 53.095 53.050 -0.131 0.000 0.849 235 N CB -0.329 38.083 38.487 -0.125 0.000 0.992 235 N HN 0.120 nan 8.380 nan 0.000 0.460 236 N N 0.675 119.288 118.700 -0.144 0.000 2.518 236 N HA 0.033 4.773 4.740 0.000 0.000 0.266 236 N C -0.623 174.831 175.510 -0.093 0.000 1.196 236 N CA 0.121 53.093 53.050 -0.130 0.000 0.947 236 N CB 0.375 38.826 38.487 -0.059 0.000 1.098 236 N HN 0.066 nan 8.380 nan 0.000 0.450 237 Y N 1.901 122.222 120.300 0.035 0.000 2.526 237 Y HA -0.068 4.482 4.550 0.000 0.000 0.330 237 Y C 1.587 177.519 175.900 0.053 0.000 1.156 237 Y CA -0.591 57.542 58.100 0.055 0.000 1.419 237 Y CB 0.728 39.237 38.460 0.082 0.000 1.250 237 Y HN 0.470 nan 8.280 nan 0.000 0.540 238 L N 3.594 124.934 121.223 0.195 0.000 2.012 238 L HA -0.118 4.222 4.340 0.000 0.000 0.210 238 L C -0.094 176.764 176.870 -0.020 0.000 1.073 238 L CA 1.719 56.566 54.840 0.011 0.000 0.748 238 L CB -0.459 41.522 42.059 -0.131 0.000 0.891 238 L HN 0.415 nan 8.230 nan 0.000 0.431 239 F N -0.040 120.079 119.950 0.281 0.000 2.415 239 F HA 0.409 4.936 4.527 0.000 0.000 0.348 239 F C 0.648 176.547 175.800 0.164 0.000 1.119 239 F CA -0.682 57.407 58.000 0.149 0.000 1.069 239 F CB 0.768 39.696 39.000 -0.120 0.000 1.124 239 F HN 0.175 nan 8.300 nan 0.000 0.472 240 C N 2.963 122.513 119.300 0.416 0.000 3.028 240 C HA 0.858 5.319 4.460 0.000 0.000 0.338 240 C C -0.182 174.934 174.990 0.210 0.000 1.366 240 C CA -1.304 57.891 59.018 0.294 0.000 1.610 240 C CB 1.840 29.772 27.740 0.319 0.000 2.063 240 C HN 0.982 nan 8.230 nan 0.000 0.463 241 R N 0.799 121.386 120.500 0.145 0.000 2.543 241 R HA 0.829 5.169 4.340 0.000 0.000 0.268 241 R C -1.477 174.902 176.300 0.131 0.000 1.067 241 R CA -0.407 55.746 56.100 0.090 0.000 1.142 241 R CB 0.731 31.063 30.300 0.052 0.000 1.110 241 R HN 0.620 nan 8.270 nan 0.000 0.549 242 V N 1.943 121.913 119.914 0.094 0.000 2.638 242 V HA 0.414 4.534 4.120 0.000 0.000 0.306 242 V C -0.095 176.041 176.094 0.071 0.000 1.052 242 V CA -0.944 61.422 62.300 0.111 0.000 0.885 242 V CB 1.827 33.728 31.823 0.130 0.000 0.999 242 V HN 0.763 nan 8.190 nan 0.000 0.424 243 R N 2.302 122.843 120.500 0.068 0.000 2.553 243 R HA 0.336 4.676 4.340 0.000 0.000 0.263 243 R C 1.299 177.626 176.300 0.046 0.000 1.066 243 R CA -0.714 55.416 56.100 0.050 0.000 1.135 243 R CB 1.074 31.400 30.300 0.044 0.000 1.148 243 R HN 0.813 nan 8.270 nan 0.000 0.558 244 K N 0.874 121.297 120.400 0.037 0.000 2.089 244 K HA -0.215 4.105 4.320 0.000 0.000 0.210 244 K C 0.941 177.563 176.600 0.036 0.000 1.048 244 K CA 2.112 58.420 56.287 0.034 0.000 0.926 244 K CB -0.398 32.119 32.500 0.028 0.000 0.714 244 K HN 0.556 nan 8.250 nan 0.000 0.448 245 N N 0.875 119.596 118.700 0.035 0.000 2.567 245 N HA -0.017 4.723 4.740 0.000 0.000 0.195 245 N C 0.760 176.296 175.510 0.042 0.000 1.242 245 N CA 0.887 53.958 53.050 0.034 0.000 0.884 245 N CB 0.012 38.517 38.487 0.030 0.000 1.007 245 N HN 0.550 nan 8.380 nan 0.000 0.450 246 G N -0.071 108.760 108.800 0.052 0.000 2.249 246 G HA2 -0.267 3.693 3.960 0.000 0.000 0.273 246 G HA3 -0.267 3.693 3.960 0.000 0.000 0.273 246 G C -0.320 174.625 174.900 0.075 0.000 1.036 246 G CA 0.330 45.470 45.100 0.068 0.000 0.824 246 G HN 0.309 nan 8.290 nan 0.000 0.504 247 V N 0.386 120.341 119.914 0.068 0.000 2.370 247 V HA 0.762 4.882 4.120 0.000 0.000 0.283 247 V C 0.956 177.102 176.094 0.086 0.000 1.023 247 V CA -0.378 61.960 62.300 0.064 0.000 0.857 247 V CB 1.187 33.035 31.823 0.043 0.000 0.985 247 V HN 0.913 nan 8.190 nan 0.000 0.443 248 A N 4.037 126.919 122.820 0.103 0.000 2.281 248 A HA 0.790 5.110 4.320 0.000 0.000 0.271 248 A C 0.612 178.256 177.584 0.100 0.000 1.196 248 A CA 0.340 52.466 52.037 0.148 0.000 0.807 248 A CB 0.354 19.439 19.000 0.141 0.000 1.138 248 A HN 1.812 nan 8.150 nan 0.000 0.506 249 A N -0.217 122.675 122.820 0.121 0.000 3.411 249 A HA 0.569 4.889 4.320 0.000 0.000 0.238 249 A C -2.801 174.843 177.584 0.100 0.000 1.140 249 A CA -0.872 51.218 52.037 0.088 0.000 0.980 249 A CB -0.346 18.705 19.000 0.085 0.000 1.371 249 A HN 0.498 nan 8.150 nan 0.000 0.700 250 P HA 0.239 nan 4.420 nan 0.000 0.264 250 P C 0.115 177.463 177.300 0.079 0.000 1.179 250 P CA 0.836 63.982 63.100 0.077 0.000 0.763 250 P CB 0.829 32.533 31.700 0.007 0.000 0.806 251 S N 1.150 116.920 115.700 0.118 0.000 2.537 251 S HA 0.640 5.110 4.470 0.000 0.000 0.271 251 S C -0.311 174.312 174.600 0.039 0.000 1.148 251 S CA -0.130 58.131 58.200 0.102 0.000 0.868 251 S CB 1.128 64.426 63.200 0.163 0.000 1.115 251 S HN 0.332 nan 8.310 nan 0.000 0.461 252 A N 2.141 124.903 122.820 -0.097 0.000 2.503 252 A HA 0.367 4.687 4.320 0.000 0.000 0.263 252 A C 1.322 178.737 177.584 -0.282 0.000 1.258 252 A CA 0.788 52.597 52.037 -0.380 0.000 0.936 252 A CB -0.387 18.458 19.000 -0.258 0.000 1.070 252 A HN 1.141 nan 8.150 nan 0.000 0.522 253 T N -4.401 110.164 114.554 0.019 0.000 2.987 253 T HA 0.241 4.591 4.350 0.000 0.000 0.248 253 T C 0.501 175.383 174.700 0.303 0.000 0.997 253 T CA 0.579 62.754 62.100 0.125 0.000 1.013 253 T CB 0.109 69.016 68.868 0.064 0.000 1.077 253 T HN 0.080 nan 8.240 nan 0.000 0.483 254 S N 2.651 118.569 115.700 0.364 0.000 2.552 254 S HA 0.506 4.977 4.470 0.000 0.000 0.314 254 S C -0.657 174.049 174.600 0.176 0.000 1.099 254 S CA -1.017 57.326 58.200 0.238 0.000 1.070 254 S CB 1.610 64.883 63.200 0.122 0.000 0.998 254 S HN 0.671 nan 8.310 nan 0.000 0.474 255 Q N 1.574 121.218 119.800 -0.260 0.000 2.205 255 Q HA 0.651 4.991 4.340 0.000 0.000 0.249 255 Q C -0.452 175.394 176.000 -0.256 0.000 0.948 255 Q CA -1.115 54.269 55.803 -0.698 0.000 0.895 255 Q CB 0.713 28.739 28.738 -1.186 0.000 1.249 255 Q HN 0.487 nan 8.270 nan 0.000 0.458 256 L N 1.832 122.944 121.223 -0.185 0.000 2.455 256 L HA 0.084 4.424 4.340 0.000 0.000 0.272 256 L C 0.003 176.789 176.870 -0.139 0.000 1.174 256 L CA 0.594 55.367 54.840 -0.113 0.000 0.869 256 L CB 1.022 43.026 42.059 -0.092 0.000 1.130 256 L HN 0.844 nan 8.230 nan 0.000 0.474 257 S N 2.507 118.148 115.700 -0.099 0.000 2.552 257 S HA -0.001 4.469 4.470 0.000 0.000 0.289 257 S C 1.448 175.989 174.600 -0.099 0.000 1.304 257 S CA 0.170 58.323 58.200 -0.079 0.000 1.063 257 S CB 0.425 63.597 63.200 -0.046 0.000 0.848 257 S HN 0.939 nan 8.310 nan 0.000 0.499 258 T N 2.475 116.989 114.554 -0.067 0.000 2.881 258 T HA -0.128 4.222 4.350 0.000 0.000 0.270 258 T C 1.743 176.420 174.700 -0.039 0.000 1.068 258 T CA 1.085 63.150 62.100 -0.057 0.000 1.131 258 T CB -0.336 68.531 68.868 -0.002 0.000 0.871 258 T HN 0.683 nan 8.240 nan 0.000 0.479 259 R N 2.060 122.544 120.500 -0.027 0.000 2.096 259 R HA 0.200 4.540 4.340 0.000 0.000 0.235 259 R C 2.497 178.779 176.300 -0.029 0.000 1.127 259 R CA 1.539 57.631 56.100 -0.013 0.000 0.968 259 R CB -1.122 29.173 30.300 -0.008 0.000 0.861 259 R HN 0.485 nan 8.270 nan 0.000 0.440 260 A N 0.417 123.196 122.820 -0.068 0.000 1.873 260 A HA -0.039 4.281 4.320 0.000 0.000 0.215 260 A C 2.213 179.700 177.584 -0.161 0.000 1.186 260 A CA 1.331 53.308 52.037 -0.100 0.000 0.616 260 A CB -0.579 18.347 19.000 -0.122 0.000 0.823 260 A HN 0.337 nan 8.150 nan 0.000 0.442 261 L N -0.554 120.518 121.223 -0.251 0.000 2.042 261 L HA -0.241 4.099 4.340 0.000 0.000 0.210 261 L C 2.523 179.373 176.870 -0.034 0.000 1.076 261 L CA 1.819 56.403 54.840 -0.425 0.000 0.749 261 L CB -0.750 40.993 42.059 -0.527 0.000 0.893 261 L HN 0.471 nan 8.230 nan 0.000 0.432 262 E N -0.032 120.220 120.200 0.086 0.000 2.204 262 E HA -0.168 4.182 4.350 0.000 0.000 0.195 262 E C 2.178 178.898 176.600 0.199 0.000 0.990 262 E CA 0.858 57.391 56.400 0.222 0.000 0.821 262 E CB -0.206 29.567 29.700 0.122 0.000 0.750 262 E HN 0.592 nan 8.360 nan 0.000 0.477 263 G N 0.977 109.826 108.800 0.081 0.000 2.403 263 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 263 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 263 G C 1.527 176.476 174.900 0.082 0.000 1.154 263 G CA 0.286 45.425 45.100 0.066 0.000 0.784 263 G HN 0.081 nan 8.290 nan 0.000 0.538 264 I N 0.064 120.643 120.570 0.016 0.000 2.163 264 I HA -0.135 4.035 4.170 0.000 0.000 0.243 264 I C 2.420 178.591 176.117 0.090 0.000 1.085 264 I CA 1.117 62.413 61.300 -0.007 0.000 1.347 264 I CB -0.306 37.641 38.000 -0.089 0.000 1.044 264 I HN 0.146 nan 8.210 nan 0.000 0.408 265 F N 0.079 120.126 119.950 0.162 0.000 2.216 265 F HA -0.209 4.318 4.527 0.000 0.000 0.300 265 F C 2.613 178.603 175.800 0.317 0.000 1.085 265 F CA 1.175 59.291 58.000 0.194 0.000 1.326 265 F CB -0.103 38.987 39.000 0.150 0.000 1.027 265 F HN 0.118 nan 8.300 nan 0.000 0.497 266 E N 0.256 120.691 120.200 0.392 0.000 2.076 266 E HA -0.130 4.220 4.350 0.000 0.000 0.190 266 E C 2.344 179.119 176.600 0.291 0.000 0.979 266 E CA 0.861 57.429 56.400 0.280 0.000 0.807 266 E CB -0.082 29.714 29.700 0.159 0.000 0.761 266 E HN 0.327 nan 8.360 nan 0.000 0.454 267 A N 0.593 123.553 122.820 0.232 0.000 1.845 267 A HA -0.170 4.150 4.320 0.000 0.000 0.215 267 A C 2.431 180.164 177.584 0.249 0.000 1.195 267 A CA 2.256 54.407 52.037 0.190 0.000 0.616 267 A CB -1.163 17.912 19.000 0.124 0.000 0.832 267 A HN 0.276 nan 8.150 nan 0.000 0.443 268 T N -0.981 113.754 114.554 0.301 0.000 2.737 268 T HA -0.216 4.134 4.350 0.000 0.000 0.269 268 T C 1.885 176.924 174.700 0.565 0.000 1.040 268 T CA 1.661 63.993 62.100 0.387 0.000 1.142 268 T CB -0.479 68.624 68.868 0.391 0.000 0.861 268 T HN 0.671 nan 8.240 nan 0.000 0.456 269 H N 1.327 120.720 119.070 0.537 0.000 2.333 269 H HA 0.077 4.633 4.556 0.000 0.000 0.302 269 H C 2.566 178.001 175.328 0.178 0.000 1.075 269 H CA 1.575 57.775 56.048 0.254 0.000 1.348 269 H CB -0.200 29.525 29.762 -0.062 0.000 1.393 269 H HN 0.244 nan 8.280 nan 0.000 0.509 270 R N 0.448 121.116 120.500 0.279 0.000 2.139 270 R HA -0.142 4.198 4.340 0.000 0.000 0.243 270 R C 2.708 179.052 176.300 0.072 0.000 1.145 270 R CA 1.510 57.718 56.100 0.179 0.000 0.976 270 R CB -0.268 30.137 30.300 0.174 0.000 0.866 270 R HN 0.397 nan 8.270 nan 0.000 0.449 271 L N 0.260 121.539 121.223 0.094 0.000 2.027 271 L HA -0.121 4.219 4.340 0.000 0.000 0.206 271 L C 1.921 178.776 176.870 -0.026 0.000 1.074 271 L CA 1.439 56.311 54.840 0.053 0.000 0.745 271 L CB -0.174 41.941 42.059 0.093 0.000 0.898 271 L HN 0.124 nan 8.230 nan 0.000 0.433 272 I N -0.941 119.599 120.570 -0.050 0.000 2.406 272 I HA -0.174 3.996 4.170 0.000 0.000 0.249 272 I C 1.608 177.364 176.117 -0.601 0.000 1.122 272 I CA 1.475 62.597 61.300 -0.296 0.000 1.431 272 I CB -1.243 36.565 38.000 -0.321 0.000 1.087 272 I HN 0.312 nan 8.210 nan 0.000 0.424 273 Y N 0.774 120.878 120.300 -0.326 0.000 2.531 273 Y HA 0.512 5.062 4.550 0.000 0.000 0.249 273 Y C 1.409 177.204 175.900 -0.174 0.000 1.168 273 Y CA 0.186 58.093 58.100 -0.322 0.000 1.226 273 Y CB 0.037 38.139 38.460 -0.597 0.000 1.177 273 Y HN 0.250 nan 8.280 nan 0.000 0.527 274 G N 0.924 109.721 108.800 -0.005 0.000 2.728 274 G HA2 0.035 3.995 3.960 0.000 0.000 0.294 274 G HA3 0.035 3.995 3.960 0.000 0.000 0.294 274 G C -0.312 174.638 174.900 0.084 0.000 1.342 274 G CA -0.817 44.304 45.100 0.035 0.000 0.866 274 G HN 0.555 nan 8.290 nan 0.000 0.534 275 A N 0.052 122.913 122.820 0.069 0.000 2.407 275 A HA 0.640 4.960 4.320 0.000 0.000 0.248 275 A C 0.899 178.526 177.584 0.072 0.000 1.082 275 A CA 0.903 52.983 52.037 0.073 0.000 0.785 275 A CB 0.295 19.323 19.000 0.046 0.000 1.020 275 A HN 0.957 nan 8.150 nan 0.000 0.489 276 K N 0.500 120.937 120.400 0.062 0.000 2.457 276 K HA -0.027 4.293 4.320 0.000 0.000 0.269 276 K C 0.278 176.888 176.600 0.016 0.000 0.969 276 K CA 0.302 56.605 56.287 0.027 0.000 0.921 276 K CB 0.224 32.722 32.500 -0.004 0.000 0.940 276 K HN 0.855 nan 8.250 nan 0.000 0.517 277 D N 0.280 120.680 120.400 -0.001 0.000 2.354 277 D HA -0.091 4.549 4.640 0.000 0.000 0.238 277 D C 0.669 176.967 176.300 -0.005 0.000 1.250 277 D CA 0.154 54.153 54.000 -0.002 0.000 0.911 277 D CB 0.610 41.403 40.800 -0.012 0.000 1.163 277 D HN 0.555 nan 8.370 nan 0.000 0.456 278 D N -0.518 119.879 120.400 -0.004 0.000 2.271 278 D HA -0.109 4.531 4.640 0.000 0.000 0.206 278 D C 1.583 177.877 176.300 -0.010 0.000 0.967 278 D CA 1.054 55.052 54.000 -0.005 0.000 0.867 278 D CB -0.735 40.064 40.800 -0.002 0.000 0.960 278 D HN 0.295 nan 8.370 nan 0.000 0.509 279 S N 0.675 116.367 115.700 -0.013 0.000 2.523 279 S HA 0.029 4.499 4.470 0.000 0.000 0.226 279 S C 2.000 176.586 174.600 -0.023 0.000 1.062 279 S CA 1.840 60.030 58.200 -0.018 0.000 1.207 279 S CB -1.202 61.987 63.200 -0.019 0.000 1.151 279 S HN 0.787 nan 8.310 nan 0.000 0.408 280 G N -0.643 108.138 108.800 -0.032 0.000 2.870 280 G HA2 0.046 4.006 3.960 0.000 0.000 0.216 280 G HA3 0.046 4.006 3.960 0.000 0.000 0.216 280 G C -0.044 174.822 174.900 -0.057 0.000 0.973 280 G CA -0.032 45.044 45.100 -0.041 0.000 0.807 280 G HN 0.486 nan 8.290 nan 0.000 0.573 281 Q N 0.222 119.989 119.800 -0.055 0.000 3.026 281 Q HA 0.493 4.833 4.340 0.000 0.000 0.195 281 Q C 0.808 176.744 176.000 -0.107 0.000 1.160 281 Q CA 0.240 56.003 55.803 -0.066 0.000 1.225 281 Q CB 0.215 28.927 28.738 -0.043 0.000 1.328 281 Q HN 0.554 nan 8.270 nan 0.000 0.696 282 R N -0.852 119.568 120.500 -0.134 0.000 2.778 282 R HA 0.271 4.611 4.340 0.000 0.000 0.277 282 R C -0.728 175.459 176.300 -0.188 0.000 0.977 282 R CA -0.437 55.491 56.100 -0.287 0.000 0.950 282 R CB 0.578 30.591 30.300 -0.477 0.000 1.165 282 R HN 0.687 nan 8.270 nan 0.000 0.474 283 Y N 1.702 121.953 120.300 -0.082 0.000 4.272 283 Y HA -0.236 4.314 4.550 0.000 0.000 0.232 283 Y C 0.544 176.357 175.900 -0.145 0.000 1.149 283 Y CA 0.000 58.041 58.100 -0.099 0.000 1.961 283 Y CB -1.374 37.043 38.460 -0.071 0.000 1.611 283 Y HN 0.566 nan 8.280 nan 0.000 0.682 284 L N -0.626 120.557 121.223 -0.067 0.000 2.627 284 L HA 0.400 4.740 4.340 0.000 0.000 0.233 284 L C 1.151 177.818 176.870 -0.339 0.000 1.144 284 L CA 0.841 55.600 54.840 -0.136 0.000 0.892 284 L CB -0.225 41.774 42.059 -0.101 0.000 1.039 284 L HN 0.411 nan 8.230 nan 0.000 0.442 285 A N -1.993 120.586 122.820 -0.402 0.000 2.599 285 A HA 0.509 4.829 4.320 0.000 0.000 0.290 285 A C -1.638 175.735 177.584 -0.352 0.000 1.101 285 A CA -0.648 50.890 52.037 -0.831 0.000 0.674 285 A CB 0.697 19.305 19.000 -0.653 0.000 1.277 285 A HN 0.028 nan 8.150 nan 0.000 0.419 286 W N 1.482 122.666 121.300 -0.193 0.000 2.158 286 W HA 0.496 5.156 4.660 0.000 0.000 0.339 286 W C 0.729 177.184 176.519 -0.107 0.000 1.294 286 W CA 0.449 57.751 57.345 -0.073 0.000 1.231 286 W CB 0.990 30.539 29.460 0.149 0.000 1.143 286 W HN 0.981 nan 8.180 nan 0.000 0.571 287 S N -0.627 115.019 115.700 -0.090 0.000 2.685 287 S HA 0.549 5.019 4.470 0.000 0.000 0.282 287 S C 0.798 175.161 174.600 -0.395 0.000 1.159 287 S CA -0.338 57.815 58.200 -0.078 0.000 0.833 287 S CB 1.346 64.589 63.200 0.073 0.000 1.151 287 S HN 0.613 nan 8.310 nan 0.000 0.485 288 G N -0.280 108.535 108.800 0.026 0.000 2.605 288 G HA2 -0.238 3.722 3.960 0.000 0.000 0.222 288 G HA3 -0.238 3.722 3.960 0.000 0.000 0.222 288 G C 0.861 175.788 174.900 0.045 0.000 1.092 288 G CA 1.432 46.627 45.100 0.159 0.000 0.730 288 G HN 0.861 nan 8.290 nan 0.000 0.588 289 H N -1.030 117.920 119.070 -0.199 0.000 2.740 289 H HA 0.287 4.843 4.556 0.000 0.000 0.265 289 H C 2.608 177.789 175.328 -0.245 0.000 0.978 289 H CA 0.475 56.426 56.048 -0.162 0.000 1.198 289 H CB 0.513 30.224 29.762 -0.085 0.000 1.467 289 H HN 0.252 nan 8.280 nan 0.000 0.511 290 S N 0.293 115.778 115.700 -0.357 0.000 2.372 290 S HA -0.296 4.174 4.470 0.000 0.000 0.227 290 S C 2.391 176.874 174.600 -0.194 0.000 1.044 290 S CA 1.359 59.383 58.200 -0.292 0.000 1.050 290 S CB -0.445 62.499 63.200 -0.427 0.000 0.901 290 S HN 0.601 nan 8.310 nan 0.000 0.447 291 A N 1.275 123.938 122.820 -0.262 0.000 1.969 291 A HA -0.065 4.255 4.320 0.000 0.000 0.218 291 A C 2.110 179.630 177.584 -0.108 0.000 1.169 291 A CA 1.302 53.329 52.037 -0.016 0.000 0.635 291 A CB -0.452 18.555 19.000 0.011 0.000 0.810 291 A HN 0.401 nan 8.150 nan 0.000 0.445 292 R N -0.443 119.922 120.500 -0.225 0.000 2.082 292 R HA -0.109 4.231 4.340 0.000 0.000 0.228 292 R C 2.298 178.490 176.300 -0.179 0.000 1.140 292 R CA 1.913 57.849 56.100 -0.275 0.000 0.920 292 R CB -0.675 29.315 30.300 -0.516 0.000 0.828 292 R HN 0.450 nan 8.270 nan 0.000 0.430 293 V N 0.424 120.256 119.914 -0.136 0.000 2.324 293 V HA -0.154 3.966 4.120 0.000 0.000 0.250 293 V C 1.946 178.018 176.094 -0.037 0.000 1.060 293 V CA 2.550 64.812 62.300 -0.063 0.000 1.042 293 V CB -1.057 30.744 31.823 -0.037 0.000 0.650 293 V HN 0.560 nan 8.190 nan 0.000 0.450 294 G N -0.556 108.244 108.800 -0.001 0.000 2.453 294 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 294 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 294 G C 1.857 176.789 174.900 0.053 0.000 1.201 294 G CA 1.453 46.595 45.100 0.069 0.000 0.784 294 G HN 0.974 nan 8.290 nan 0.000 0.545 295 A N 1.399 124.187 122.820 -0.054 0.000 1.884 295 A HA 0.043 4.363 4.320 0.000 0.000 0.219 295 A C 2.877 180.357 177.584 -0.173 0.000 1.197 295 A CA 3.028 54.865 52.037 -0.335 0.000 0.637 295 A CB -1.184 17.418 19.000 -0.664 0.000 0.827 295 A HN 1.090 nan 8.150 nan 0.000 0.450 296 A N -0.106 122.633 122.820 -0.136 0.000 1.881 296 A HA -0.297 4.023 4.320 0.000 0.000 0.219 296 A C 2.255 179.810 177.584 -0.049 0.000 1.215 296 A CA 2.114 54.097 52.037 -0.089 0.000 0.648 296 A CB -0.705 18.251 19.000 -0.074 0.000 0.832 296 A HN 0.615 nan 8.150 nan 0.000 0.455 297 R N -0.464 120.020 120.500 -0.026 0.000 2.103 297 R HA -0.195 4.145 4.340 0.000 0.000 0.234 297 R C 1.786 178.090 176.300 0.006 0.000 1.132 297 R CA 1.816 57.913 56.100 -0.005 0.000 0.925 297 R CB -1.140 29.166 30.300 0.010 0.000 0.842 297 R HN 0.540 nan 8.270 nan 0.000 0.430 298 D N 0.454 120.871 120.400 0.028 0.000 2.220 298 D HA -0.216 4.424 4.640 0.000 0.000 0.198 298 D C 1.855 178.171 176.300 0.026 0.000 1.001 298 D CA 1.489 55.520 54.000 0.052 0.000 0.875 298 D CB -0.148 40.730 40.800 0.131 0.000 0.921 298 D HN 0.179 nan 8.370 nan 0.000 0.454 299 M N -0.271 119.325 119.600 -0.007 0.000 2.099 299 M HA -0.098 4.382 4.480 0.000 0.000 0.262 299 M C 2.064 178.358 176.300 -0.010 0.000 1.067 299 M CA 1.579 56.868 55.300 -0.018 0.000 1.124 299 M CB 0.046 32.617 32.600 -0.048 0.000 1.353 299 M HN 0.085 nan 8.290 nan 0.000 0.410 300 A N -0.184 122.629 122.820 -0.011 0.000 1.898 300 A HA -0.100 4.220 4.320 0.000 0.000 0.216 300 A C 1.964 179.548 177.584 -0.000 0.000 1.181 300 A CA 1.164 53.196 52.037 -0.008 0.000 0.620 300 A CB -0.517 18.477 19.000 -0.010 0.000 0.819 300 A HN 0.354 nan 8.150 nan 0.000 0.442 301 R N -0.123 120.379 120.500 0.005 0.000 2.293 301 R HA 0.007 4.347 4.340 0.000 0.000 0.219 301 R C 1.581 177.887 176.300 0.011 0.000 1.091 301 R CA 0.995 57.100 56.100 0.009 0.000 1.004 301 R CB -0.866 29.442 30.300 0.014 0.000 0.865 301 R HN 0.515 nan 8.270 nan 0.000 0.469 302 A N -0.392 122.434 122.820 0.011 0.000 2.348 302 A HA 0.326 4.646 4.320 0.000 0.000 0.224 302 A C 1.043 178.632 177.584 0.007 0.000 1.227 302 A CA 0.444 52.489 52.037 0.012 0.000 0.885 302 A CB 0.157 19.168 19.000 0.017 0.000 0.933 302 A HN 0.277 nan 8.150 nan 0.000 0.506 303 G N -0.113 108.689 108.800 0.004 0.000 2.338 303 G HA2 -0.161 3.799 3.960 0.000 0.000 0.296 303 G HA3 -0.161 3.799 3.960 0.000 0.000 0.296 303 G C 0.111 175.011 174.900 0.000 0.000 1.040 303 G CA 0.353 45.454 45.100 0.001 0.000 1.004 303 G HN 0.672 nan 8.290 nan 0.000 0.509 304 V N 0.468 120.380 119.914 -0.003 0.000 2.834 304 V HA 0.580 4.700 4.120 0.000 0.000 0.301 304 V C 1.470 177.559 176.094 -0.007 0.000 1.066 304 V CA 0.183 62.480 62.300 -0.005 0.000 1.052 304 V CB 1.717 33.534 31.823 -0.010 0.000 1.021 304 V HN 1.140 nan 8.190 nan 0.000 0.480 305 S N 4.537 120.233 115.700 -0.006 0.000 2.552 305 S HA 0.063 4.533 4.470 0.000 0.000 0.289 305 S C 1.259 175.854 174.600 -0.010 0.000 1.304 305 S CA -0.418 57.779 58.200 -0.006 0.000 1.063 305 S CB 0.208 63.405 63.200 -0.005 0.000 0.848 305 S HN 0.488 nan 8.310 nan 0.000 0.499 306 I N 4.549 125.114 120.570 -0.009 0.000 2.118 306 I HA -0.074 4.096 4.170 0.000 0.000 0.241 306 I C -0.581 175.529 176.117 -0.011 0.000 1.070 306 I CA 1.314 62.608 61.300 -0.010 0.000 1.327 306 I CB -2.703 35.292 38.000 -0.008 0.000 1.034 306 I HN 0.582 nan 8.210 nan 0.000 0.405 307 P HA -0.153 nan 4.420 nan 0.000 0.219 307 P C 1.563 178.856 177.300 -0.012 0.000 1.146 307 P CA 1.346 64.441 63.100 -0.009 0.000 0.808 307 P CB -0.014 31.682 31.700 -0.006 0.000 0.779 308 E N -0.660 119.532 120.200 -0.012 0.000 2.072 308 E HA -0.117 4.233 4.350 0.000 0.000 0.191 308 E C 1.971 178.557 176.600 -0.023 0.000 0.985 308 E CA 0.785 57.176 56.400 -0.015 0.000 0.801 308 E CB -0.408 29.284 29.700 -0.013 0.000 0.750 308 E HN 0.177 nan 8.360 nan 0.000 0.452 309 I N 0.384 120.939 120.570 -0.025 0.000 2.127 309 I HA -0.324 3.846 4.170 0.000 0.000 0.241 309 I C 2.399 178.496 176.117 -0.034 0.000 1.075 309 I CA 1.223 62.502 61.300 -0.034 0.000 1.334 309 I CB -0.299 37.683 38.000 -0.030 0.000 1.040 309 I HN 0.210 nan 8.210 nan 0.000 0.405 310 M N -0.018 119.567 119.600 -0.025 0.000 2.213 310 M HA -0.237 4.243 4.480 0.000 0.000 0.263 310 M C 2.288 178.574 176.300 -0.023 0.000 1.062 310 M CA 1.609 56.896 55.300 -0.022 0.000 1.105 310 M CB -0.410 32.182 32.600 -0.015 0.000 1.385 310 M HN 0.128 nan 8.290 nan 0.000 0.417 311 Q N 0.731 120.518 119.800 -0.022 0.000 2.135 311 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 311 Q C 1.983 177.965 176.000 -0.030 0.000 0.981 311 Q CA 2.347 58.137 55.803 -0.021 0.000 0.856 311 Q CB -0.377 28.351 28.738 -0.017 0.000 0.902 311 Q HN 0.508 nan 8.270 nan 0.000 0.425 312 A N -0.851 121.945 122.820 -0.040 0.000 1.872 312 A HA 0.069 4.389 4.320 0.000 0.000 0.214 312 A C 2.190 179.736 177.584 -0.065 0.000 1.187 312 A CA 1.504 53.507 52.037 -0.057 0.000 0.614 312 A CB -0.974 17.982 19.000 -0.075 0.000 0.826 312 A HN 0.511 nan 8.150 nan 0.000 0.442 313 G N -1.985 106.780 108.800 -0.060 0.000 2.796 313 G HA2 0.451 4.411 3.960 0.000 0.000 0.210 313 G HA3 0.451 4.411 3.960 0.000 0.000 0.210 313 G C 0.937 175.814 174.900 -0.038 0.000 1.146 313 G CA 0.655 45.719 45.100 -0.060 0.000 0.779 313 G HN 1.692 nan 8.290 nan 0.000 0.535 314 G N 0.000 108.782 108.800 -0.030 0.000 5.446 314 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 314 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 314 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 314 G HN 0.000 nan 8.290 nan 0.000 0.925