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 3idx_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG VVQPGRSLRL ScAASGFTFR NYAMHWVRQA PGKGLEWVAL DATA SEQUENCE IYDGRNKYYA DSVKGRFSIS RDNSKNTLYL ELRAEDTAVY YcARDIGLKP DATA SEQUENCE DYWGQGALVT VSSASTKGPS VFPLAPSSXX TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK AEPKSC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.951 176.000 -0.081 0.000 1.003 1 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 2 V N 3.458 123.235 119.914 -0.227 0.000 2.458 2 V HA 0.117 4.237 4.120 -0.001 0.000 0.287 2 V C 0.045 176.001 176.094 -0.230 0.000 1.009 2 V CA 0.491 62.559 62.300 -0.386 0.000 1.091 2 V CB 0.404 31.488 31.823 -1.232 0.000 0.960 2 V HN 0.588 nan 8.190 nan 0.000 0.476 3 Q N 5.295 125.060 119.800 -0.058 0.000 2.323 3 Q HA 0.706 5.046 4.340 -0.001 0.000 0.271 3 Q C -1.352 174.676 176.000 0.047 0.000 1.048 3 Q CA -0.639 55.164 55.803 0.000 0.000 0.792 3 Q CB 2.856 31.596 28.738 0.005 0.000 1.280 3 Q HN 0.619 nan 8.270 nan 0.000 0.441 4 L N 1.920 123.179 121.223 0.060 0.000 2.385 4 L HA 0.732 5.071 4.340 -0.001 0.000 0.273 4 L C -0.944 175.963 176.870 0.062 0.000 0.990 4 L CA -1.093 53.784 54.840 0.063 0.000 0.821 4 L CB 2.159 44.264 42.059 0.077 0.000 1.279 4 L HN 0.305 nan 8.230 nan 0.000 0.412 5 V N 1.786 121.720 119.914 0.034 0.000 2.488 5 V HA 0.288 4.408 4.120 -0.001 0.000 0.293 5 V C -0.436 175.691 176.094 0.056 0.000 1.027 5 V CA -0.721 61.606 62.300 0.046 0.000 0.862 5 V CB 1.698 33.534 31.823 0.021 0.000 1.008 5 V HN 0.679 nan 8.190 nan 0.000 0.428 6 E N 1.994 122.254 120.200 0.100 0.000 2.373 6 E HA 0.694 5.043 4.350 -0.001 0.000 0.263 6 E C -0.214 176.443 176.600 0.095 0.000 1.073 6 E CA 0.050 56.538 56.400 0.148 0.000 0.894 6 E CB 1.149 30.984 29.700 0.225 0.000 1.008 6 E HN 0.683 nan 8.360 nan 0.000 0.420 7 S N 0.065 115.821 115.700 0.095 0.000 2.588 7 S HA 0.685 5.154 4.470 -0.001 0.000 0.275 7 S C 0.099 174.717 174.600 0.030 0.000 1.130 7 S CA -0.429 57.799 58.200 0.046 0.000 0.855 7 S CB 1.940 65.160 63.200 0.034 0.000 1.116 7 S HN 0.826 nan 8.310 nan 0.000 0.472 8 G N 0.547 109.345 108.800 -0.004 0.000 2.140 8 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.211 8 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.211 8 G C 0.250 175.114 174.900 -0.061 0.000 1.013 8 G CA -0.292 44.789 45.100 -0.031 0.000 0.705 8 G HN 1.057 nan 8.290 nan 0.000 0.508 9 G N -1.016 107.753 108.800 -0.051 0.000 2.476 9 G HA2 0.939 4.899 3.960 -0.001 0.000 0.286 9 G HA3 0.939 4.899 3.960 -0.001 0.000 0.286 9 G C 0.589 175.448 174.900 -0.067 0.000 1.177 9 G CA 0.647 45.710 45.100 -0.063 0.000 0.870 9 G HN 1.691 nan 8.290 nan 0.000 0.528 10 G N -1.584 107.176 108.800 -0.065 0.000 2.398 10 G HA2 0.423 4.383 3.960 -0.001 0.000 0.251 10 G HA3 0.423 4.383 3.960 -0.001 0.000 0.251 10 G C -1.167 173.712 174.900 -0.035 0.000 1.277 10 G CA -0.022 45.043 45.100 -0.059 0.000 0.927 10 G HN 1.148 nan 8.290 nan 0.000 0.477 11 V N -0.176 119.737 119.914 -0.002 0.000 2.644 11 V HA 0.751 4.870 4.120 -0.001 0.000 0.295 11 V C 0.100 176.214 176.094 0.033 0.000 1.053 11 V CA -0.442 61.887 62.300 0.049 0.000 0.987 11 V CB 1.189 33.095 31.823 0.138 0.000 1.006 11 V HN 1.505 nan 8.190 nan 0.000 0.472 12 V N 4.619 124.557 119.914 0.041 0.000 2.789 12 V HA 0.395 4.515 4.120 -0.001 0.000 0.300 12 V C -0.484 175.631 176.094 0.035 0.000 1.184 12 V CA -0.563 61.747 62.300 0.017 0.000 0.930 12 V CB 2.134 33.940 31.823 -0.027 0.000 1.041 12 V HN 1.093 nan 8.190 nan 0.000 0.430 13 Q N 6.669 126.488 119.800 0.031 0.000 2.340 13 Q HA 0.557 4.897 4.340 -0.001 0.000 0.249 13 Q C -2.536 173.479 176.000 0.025 0.000 0.957 13 Q CA -1.852 53.973 55.803 0.036 0.000 0.882 13 Q CB 0.589 29.344 28.738 0.029 0.000 1.235 13 Q HN 0.495 nan 8.270 nan 0.000 0.439 14 P HA -0.105 nan 4.420 nan 0.000 0.261 14 P C 0.669 177.979 177.300 0.017 0.000 1.165 14 P CA 1.848 64.966 63.100 0.030 0.000 0.759 14 P CB 0.318 32.037 31.700 0.032 0.000 0.772 15 G N 2.067 110.876 108.800 0.015 0.000 2.317 15 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.227 15 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.227 15 G C 0.528 175.423 174.900 -0.008 0.000 1.042 15 G CA -0.363 44.741 45.100 0.006 0.000 0.623 15 G HN 0.513 nan 8.290 nan 0.000 0.509 16 R N 1.312 121.804 120.500 -0.014 0.000 2.783 16 R HA 0.649 4.989 4.340 -0.001 0.000 0.276 16 R C 0.956 177.223 176.300 -0.055 0.000 1.223 16 R CA 0.558 56.639 56.100 -0.031 0.000 1.173 16 R CB 0.012 30.295 30.300 -0.027 0.000 1.157 16 R HN 0.885 nan 8.270 nan 0.000 0.600 17 S N -0.993 114.661 115.700 -0.077 0.000 2.677 17 S HA 0.809 5.278 4.470 -0.001 0.000 0.304 17 S C -0.462 174.053 174.600 -0.142 0.000 1.108 17 S CA -0.870 57.257 58.200 -0.122 0.000 0.944 17 S CB 1.853 64.979 63.200 -0.122 0.000 1.127 17 S HN 0.489 nan 8.310 nan 0.000 0.511 18 L N 0.255 121.356 121.223 -0.204 0.000 2.612 18 L HA 0.630 4.970 4.340 -0.001 0.000 0.256 18 L C -1.469 175.239 176.870 -0.270 0.000 0.949 18 L CA -0.585 54.128 54.840 -0.211 0.000 0.867 18 L CB 2.026 43.954 42.059 -0.219 0.000 1.417 18 L HN 1.011 nan 8.230 nan 0.000 0.414 19 R N 4.531 124.902 120.500 -0.215 0.000 2.451 19 R HA 0.660 4.999 4.340 -0.001 0.000 0.307 19 R C -1.901 174.308 176.300 -0.151 0.000 0.965 19 R CA -0.566 55.410 56.100 -0.206 0.000 0.865 19 R CB 1.214 31.424 30.300 -0.150 0.000 1.174 19 R HN 0.637 nan 8.270 nan 0.000 0.455 20 L N 2.808 123.898 121.223 -0.222 0.000 2.379 20 L HA 0.537 4.876 4.340 -0.001 0.000 0.269 20 L C 0.367 177.292 176.870 0.093 0.000 1.084 20 L CA -0.539 54.223 54.840 -0.130 0.000 0.802 20 L CB 1.729 43.589 42.059 -0.331 0.000 1.175 20 L HN 0.796 nan 8.230 nan 0.000 0.448 21 S N 0.191 116.009 115.700 0.196 0.000 2.704 21 S HA 0.705 5.175 4.470 -0.001 0.000 0.296 21 S C -1.103 173.631 174.600 0.224 0.000 1.138 21 S CA -0.802 57.536 58.200 0.229 0.000 0.875 21 S CB 2.025 65.325 63.200 0.166 0.000 1.151 21 S HN 0.736 nan 8.310 nan 0.000 0.500 22 c N 1.722 120.354 118.600 0.052 0.000 2.599 22 c HA 0.801 5.370 4.570 -0.001 0.000 0.354 22 c C -0.051 173.949 174.090 -0.150 0.000 1.092 22 c CA 0.042 56.368 56.329 -0.004 0.000 1.280 22 c CB -0.086 42.394 42.510 -0.050 0.000 1.829 22 c HN 1.236 nan 8.230 nan 0.000 0.454 23 A N 4.584 127.333 122.820 -0.119 0.000 2.309 23 A HA 0.770 5.089 4.320 -0.001 0.000 0.290 23 A C 0.281 177.756 177.584 -0.182 0.000 1.206 23 A CA 0.262 52.189 52.037 -0.183 0.000 0.850 23 A CB 0.414 19.346 19.000 -0.115 0.000 1.118 23 A HN 1.791 nan 8.150 nan 0.000 0.523 24 A N 2.614 125.240 122.820 -0.322 0.000 2.325 24 A HA 0.890 5.210 4.320 -0.001 0.000 0.333 24 A C 0.196 177.629 177.584 -0.252 0.000 1.155 24 A CA 0.148 52.042 52.037 -0.238 0.000 0.814 24 A CB 0.882 19.683 19.000 -0.332 0.000 1.206 24 A HN 2.218 nan 8.150 nan 0.000 0.482 25 S N -0.243 115.383 115.700 -0.123 0.000 2.587 25 S HA 0.692 5.162 4.470 -0.001 0.000 0.269 25 S C 0.289 174.889 174.600 0.001 0.000 1.154 25 S CA 0.238 58.361 58.200 -0.129 0.000 0.824 25 S CB 0.908 64.055 63.200 -0.088 0.000 1.118 25 S HN 2.652 nan 8.310 nan 0.000 0.462 26 G N 0.106 108.898 108.800 -0.013 0.000 2.194 26 G HA2 0.003 3.962 3.960 -0.001 0.000 0.236 26 G HA3 0.003 3.962 3.960 -0.001 0.000 0.236 26 G C -0.189 174.806 174.900 0.159 0.000 0.987 26 G CA 0.553 45.688 45.100 0.058 0.000 0.635 26 G HN 2.096 nan 8.290 nan 0.000 0.520 27 F N -1.573 118.323 119.950 -0.090 0.000 2.741 27 F HA 0.719 5.245 4.527 -0.001 0.000 0.313 27 F C -0.177 175.642 175.800 0.032 0.000 1.153 27 F CA -0.920 57.039 58.000 -0.068 0.000 0.931 27 F CB 0.509 39.374 39.000 -0.225 0.000 1.335 27 F HN 0.004 nan 8.300 nan 0.000 0.460 28 T N 3.415 118.014 114.554 0.075 0.000 2.978 28 T HA 0.064 4.413 4.350 -0.001 0.000 0.278 28 T C 0.828 175.539 174.700 0.019 0.000 0.945 28 T CA 0.095 62.213 62.100 0.030 0.000 1.070 28 T CB -0.713 68.245 68.868 0.149 0.000 0.948 28 T HN 0.576 nan 8.240 nan 0.000 0.617 29 F N 3.966 123.612 119.950 -0.507 0.000 2.115 29 F HA -0.244 4.283 4.527 -0.001 0.000 0.300 29 F C 2.335 178.163 175.800 0.047 0.000 1.092 29 F CA 1.555 59.319 58.000 -0.392 0.000 1.245 29 F CB -0.024 38.736 39.000 -0.400 0.000 0.995 29 F HN 0.500 nan 8.300 nan 0.000 0.481 30 R N -0.270 120.260 120.500 0.051 0.000 2.339 30 R HA -0.018 4.322 4.340 -0.001 0.000 0.199 30 R C 0.957 177.305 176.300 0.080 0.000 1.018 30 R CA 1.205 57.322 56.100 0.028 0.000 1.036 30 R CB -0.659 29.701 30.300 0.100 0.000 0.899 30 R HN 0.235 nan 8.270 nan 0.000 0.473 31 N N -0.405 118.350 118.700 0.092 0.000 2.356 31 N HA 0.035 4.775 4.740 -0.001 0.000 0.178 31 N C -0.804 174.623 175.510 -0.139 0.000 1.075 31 N CA 0.456 53.486 53.050 -0.033 0.000 0.889 31 N CB 0.253 38.688 38.487 -0.086 0.000 0.999 31 N HN 0.167 nan 8.380 nan 0.000 0.464 32 Y N 0.645 120.953 120.300 0.014 0.000 2.387 32 Y HA 0.613 5.162 4.550 -0.001 0.000 0.336 32 Y C 0.541 176.399 175.900 -0.069 0.000 1.067 32 Y CA -1.477 56.630 58.100 0.011 0.000 1.114 32 Y CB 1.094 39.619 38.460 0.110 0.000 1.208 32 Y HN -0.129 nan 8.280 nan 0.000 0.458 33 A N 4.257 127.127 122.820 0.083 0.000 2.366 33 A HA 0.656 4.976 4.320 -0.001 0.000 0.249 33 A C -0.351 177.192 177.584 -0.068 0.000 1.084 33 A CA -0.270 51.760 52.037 -0.013 0.000 0.794 33 A CB 0.233 19.216 19.000 -0.028 0.000 1.034 33 A HN 0.672 nan 8.150 nan 0.000 0.491 34 M N 1.236 120.737 119.600 -0.165 0.000 2.572 34 M HA 0.419 4.899 4.480 -0.001 0.000 0.299 34 M C -0.913 175.204 176.300 -0.304 0.000 1.205 34 M CA -0.253 54.937 55.300 -0.183 0.000 0.876 34 M CB 1.828 34.353 32.600 -0.125 0.000 1.728 34 M HN 0.774 nan 8.290 nan 0.000 0.458 35 H N -0.284 118.676 119.070 -0.184 0.000 2.622 35 H HA 0.441 4.996 4.556 -0.001 0.000 0.363 35 H C -1.495 173.641 175.328 -0.321 0.000 1.151 35 H CA -0.197 55.769 56.048 -0.136 0.000 1.184 35 H CB 1.872 31.579 29.762 -0.091 0.000 1.643 35 H HN 0.674 nan 8.280 nan 0.000 0.531 36 W N 1.797 123.128 121.300 0.051 0.000 2.471 36 W HA 0.473 5.132 4.660 -0.001 0.000 0.318 36 W C -0.772 175.743 176.519 -0.005 0.000 1.034 36 W CA -0.526 56.857 57.345 0.063 0.000 1.224 36 W CB 1.569 31.094 29.460 0.109 0.000 1.335 36 W HN 0.134 nan 8.180 nan 0.000 0.452 37 V N 4.547 124.685 119.914 0.373 0.000 2.656 37 V HA 0.613 4.732 4.120 -0.001 0.000 0.307 37 V C -0.169 176.135 176.094 0.351 0.000 1.051 37 V CA -1.281 61.212 62.300 0.321 0.000 0.893 37 V CB 1.753 33.803 31.823 0.378 0.000 0.999 37 V HN 0.585 nan 8.190 nan 0.000 0.426 38 R N 3.140 123.717 120.500 0.127 0.000 2.803 38 R HA 0.804 5.144 4.340 -0.001 0.000 0.276 38 R C -1.084 175.216 176.300 -0.001 0.000 0.978 38 R CA -0.894 55.108 56.100 -0.163 0.000 0.939 38 R CB 2.384 32.215 30.300 -0.781 0.000 1.179 38 R HN 0.663 nan 8.270 nan 0.000 0.472 39 Q N 2.011 121.796 119.800 -0.025 0.000 2.337 39 Q HA 0.414 4.754 4.340 -0.001 0.000 0.260 39 Q C -1.223 174.783 176.000 0.011 0.000 0.982 39 Q CA -0.531 55.309 55.803 0.062 0.000 0.734 39 Q CB 2.092 30.947 28.738 0.196 0.000 1.272 39 Q HN 0.865 nan 8.270 nan 0.000 0.461 40 A N 4.539 127.366 122.820 0.012 0.000 2.429 40 A HA 0.418 4.738 4.320 -0.001 0.000 0.242 40 A C -2.217 175.392 177.584 0.041 0.000 1.088 40 A CA -0.927 51.126 52.037 0.026 0.000 0.784 40 A CB -0.318 18.704 19.000 0.037 0.000 1.038 40 A HN 0.586 nan 8.150 nan 0.000 0.501 41 P HA 0.130 nan 4.420 nan 0.000 0.256 41 P C 0.899 178.229 177.300 0.050 0.000 1.173 41 P CA 2.166 65.296 63.100 0.051 0.000 0.768 41 P CB 0.010 31.748 31.700 0.063 0.000 0.758 42 G N 2.344 111.172 108.800 0.047 0.000 2.203 42 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.263 42 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.263 42 G C 0.345 175.268 174.900 0.038 0.000 1.012 42 G CA 0.416 45.541 45.100 0.043 0.000 0.749 42 G HN 0.501 nan 8.290 nan 0.000 0.512 43 K N -0.774 119.651 120.400 0.041 0.000 2.247 43 K HA 0.681 5.000 4.320 -0.001 0.000 0.264 43 K C 1.045 177.667 176.600 0.037 0.000 1.034 43 K CA -0.438 55.871 56.287 0.038 0.000 1.129 43 K CB 0.576 33.100 32.500 0.040 0.000 1.646 43 K HN 0.232 nan 8.250 nan 0.000 0.738 44 G N 0.311 109.135 108.800 0.040 0.000 2.521 44 G HA2 0.486 4.445 3.960 -0.001 0.000 0.323 44 G HA3 0.486 4.445 3.960 -0.001 0.000 0.323 44 G C -0.781 174.157 174.900 0.063 0.000 1.211 44 G CA -0.876 44.248 45.100 0.041 0.000 0.979 44 G HN 0.268 nan 8.290 nan 0.000 0.490 45 L N 0.776 122.040 121.223 0.069 0.000 2.369 45 L HA 0.289 4.629 4.340 -0.001 0.000 0.279 45 L C 0.469 177.432 176.870 0.155 0.000 1.108 45 L CA -0.046 54.868 54.840 0.124 0.000 0.852 45 L CB 0.828 42.955 42.059 0.114 0.000 1.169 45 L HN 0.548 nan 8.230 nan 0.000 0.452 46 E N 4.095 124.393 120.200 0.164 0.000 2.129 46 E HA 0.089 4.439 4.350 -0.001 0.000 0.268 46 E C -1.128 175.616 176.600 0.241 0.000 0.900 46 E CA -0.877 55.629 56.400 0.176 0.000 0.755 46 E CB 0.961 30.724 29.700 0.106 0.000 1.117 46 E HN 0.500 nan 8.360 nan 0.000 0.410 47 W N 5.755 127.121 121.300 0.110 0.000 2.251 47 W HA 0.120 4.780 4.660 -0.001 0.000 0.327 47 W C -0.300 176.312 176.519 0.155 0.000 1.361 47 W CA -0.036 57.390 57.345 0.136 0.000 1.234 47 W CB 0.843 30.363 29.460 0.100 0.000 1.212 47 W HN 0.391 nan 8.180 nan 0.000 0.557 48 V N 4.955 124.530 119.914 -0.565 0.000 2.743 48 V HA 0.464 4.584 4.120 -0.001 0.000 0.237 48 V C 0.752 176.290 176.094 -0.927 0.000 1.113 48 V CA 0.841 62.848 62.300 -0.490 0.000 1.141 48 V CB -0.537 31.259 31.823 -0.044 0.000 0.873 48 V HN 0.706 nan 8.190 nan 0.000 0.486 49 A N -0.008 122.194 122.820 -1.030 0.000 2.612 49 A HA 0.802 5.122 4.320 -0.001 0.000 0.293 49 A C -2.183 175.258 177.584 -0.238 0.000 1.075 49 A CA -0.340 51.322 52.037 -0.624 0.000 0.680 49 A CB 2.077 21.036 19.000 -0.068 0.000 1.279 49 A HN 0.247 nan 8.150 nan 0.000 0.411 50 L N 1.391 122.632 121.223 0.029 0.000 2.455 50 L HA 0.883 5.223 4.340 -0.001 0.000 0.264 50 L C -1.091 175.820 176.870 0.069 0.000 0.968 50 L CA -0.315 54.602 54.840 0.129 0.000 0.827 50 L CB 1.572 43.852 42.059 0.368 0.000 1.317 50 L HN 0.932 nan 8.230 nan 0.000 0.407 51 I N 2.397 122.965 120.570 -0.004 0.000 3.516 51 I HA 0.381 4.550 4.170 -0.001 0.000 0.302 51 I C 0.218 176.325 176.117 -0.016 0.000 1.143 51 I CA -0.748 60.554 61.300 0.003 0.000 1.003 51 I CB 2.052 40.061 38.000 0.016 0.000 1.347 51 I HN 0.855 nan 8.210 nan 0.000 0.486 52 Y N 0.510 120.767 120.300 -0.071 0.000 2.206 52 Y HA 0.006 4.556 4.550 -0.001 0.000 0.292 52 Y C 1.504 177.357 175.900 -0.079 0.000 1.123 52 Y CA 1.078 59.115 58.100 -0.105 0.000 1.142 52 Y CB -0.757 37.643 38.460 -0.100 0.000 1.006 52 Y HN 0.538 nan 8.280 nan 0.000 0.518 53 D N 0.246 120.012 120.400 -1.056 0.000 2.325 53 D HA 0.100 4.739 4.640 -0.001 0.000 0.234 53 D C 1.714 177.822 176.300 -0.319 0.000 1.122 53 D CA 0.405 53.994 54.000 -0.685 0.000 0.850 53 D CB -0.378 39.891 40.800 -0.886 0.000 0.921 53 D HN 0.657 nan 8.370 nan 0.000 0.513 54 G N 1.102 109.767 108.800 -0.225 0.000 2.200 54 G HA2 -0.450 3.509 3.960 -0.001 0.000 0.267 54 G HA3 -0.450 3.509 3.960 -0.001 0.000 0.267 54 G C 1.023 175.868 174.900 -0.092 0.000 0.993 54 G CA 0.883 45.925 45.100 -0.098 0.000 0.701 54 G HN 0.543 nan 8.290 nan 0.000 0.524 55 R N 0.034 120.445 120.500 -0.149 0.000 2.048 55 R HA 0.085 4.425 4.340 -0.001 0.000 0.221 55 R C 0.939 177.173 176.300 -0.110 0.000 1.174 55 R CA 0.660 56.692 56.100 -0.113 0.000 0.971 55 R CB -0.125 30.099 30.300 -0.127 0.000 0.863 55 R HN 0.474 nan 8.270 nan 0.000 0.439 56 N N 1.380 120.006 118.700 -0.124 0.000 2.452 56 N HA 0.058 4.798 4.740 -0.001 0.000 0.266 56 N C -1.267 174.084 175.510 -0.264 0.000 1.175 56 N CA 0.305 53.241 53.050 -0.191 0.000 0.945 56 N CB 1.071 39.508 38.487 -0.084 0.000 1.063 56 N HN 0.122 nan 8.380 nan 0.000 0.472 57 K N 2.146 122.288 120.400 -0.430 0.000 2.316 57 K HA 0.447 4.766 4.320 -0.001 0.000 0.251 57 K C -1.368 174.823 176.600 -0.683 0.000 0.934 57 K CA -0.690 55.354 56.287 -0.404 0.000 0.802 57 K CB 1.676 34.042 32.500 -0.223 0.000 1.171 57 K HN 0.386 nan 8.250 nan 0.000 0.426 58 Y N 0.787 120.941 120.300 -0.244 0.000 2.442 58 Y HA 0.410 4.959 4.550 -0.001 0.000 0.344 58 Y C -0.859 174.914 175.900 -0.212 0.000 0.976 58 Y CA -0.867 57.207 58.100 -0.044 0.000 1.040 58 Y CB 1.471 40.056 38.460 0.208 0.000 1.228 58 Y HN 0.445 nan 8.280 nan 0.000 0.451 59 Y N 0.576 121.116 120.300 0.399 0.000 2.536 59 Y HA 0.752 5.301 4.550 -0.001 0.000 0.347 59 Y C 0.090 176.188 175.900 0.330 0.000 1.000 59 Y CA -1.566 56.651 58.100 0.195 0.000 1.051 59 Y CB 1.729 40.248 38.460 0.098 0.000 1.259 59 Y HN 0.703 nan 8.280 nan 0.000 0.468 60 A N 0.994 124.007 122.820 0.322 0.000 2.371 60 A HA 0.183 4.502 4.320 -0.001 0.000 0.257 60 A C 0.715 178.420 177.584 0.202 0.000 1.089 60 A CA -0.385 51.881 52.037 0.381 0.000 0.794 60 A CB 0.184 19.349 19.000 0.276 0.000 1.029 60 A HN 0.906 nan 8.150 nan 0.000 0.488 61 D N 1.116 121.622 120.400 0.178 0.000 2.158 61 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 61 D C 2.355 178.673 176.300 0.030 0.000 0.995 61 D CA 2.126 56.186 54.000 0.100 0.000 0.846 61 D CB -0.196 40.658 40.800 0.090 0.000 0.941 61 D HN 0.687 nan 8.370 nan 0.000 0.456 62 S N 0.302 116.007 115.700 0.008 0.000 2.368 62 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 62 S C 2.119 176.631 174.600 -0.148 0.000 1.030 62 S CA 1.639 59.809 58.200 -0.050 0.000 0.999 62 S CB -0.720 62.452 63.200 -0.046 0.000 0.844 62 S HN 0.240 nan 8.310 nan 0.000 0.459 63 V N -1.041 118.714 119.914 -0.266 0.000 3.647 63 V HA 0.386 4.506 4.120 -0.001 0.000 0.279 63 V C 0.601 176.540 176.094 -0.259 0.000 1.314 63 V CA -0.371 61.611 62.300 -0.530 0.000 1.125 63 V CB -1.092 29.968 31.823 -1.272 0.000 0.907 63 V HN 0.390 nan 8.190 nan 0.000 0.434 64 K N 1.298 121.627 120.400 -0.118 0.000 2.436 64 K HA 0.399 4.718 4.320 -0.001 0.000 0.282 64 K C 1.321 177.863 176.600 -0.097 0.000 1.044 64 K CA 1.152 57.386 56.287 -0.088 0.000 1.028 64 K CB 0.016 32.526 32.500 0.016 0.000 0.919 64 K HN 0.716 nan 8.250 nan 0.000 0.474 65 G N 4.189 112.894 108.800 -0.157 0.000 2.258 65 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.233 65 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.233 65 G C 0.900 175.765 174.900 -0.059 0.000 1.006 65 G CA 0.297 45.338 45.100 -0.098 0.000 0.620 65 G HN 0.696 nan 8.290 nan 0.000 0.511 66 R N -0.810 119.689 120.500 -0.002 0.000 2.221 66 R HA 0.408 4.747 4.340 -0.001 0.000 0.195 66 R C 0.737 177.175 176.300 0.230 0.000 0.956 66 R CA 0.025 56.198 56.100 0.121 0.000 1.064 66 R CB 0.344 30.771 30.300 0.211 0.000 1.049 66 R HN 0.365 nan 8.270 nan 0.000 0.534 67 F N 0.423 120.254 119.950 -0.198 0.000 2.403 67 F HA 0.358 4.884 4.527 -0.001 0.000 0.326 67 F C 0.465 176.104 175.800 -0.268 0.000 1.081 67 F CA -0.901 56.991 58.000 -0.180 0.000 1.041 67 F CB 1.957 40.906 39.000 -0.084 0.000 1.234 67 F HN -0.182 nan 8.300 nan 0.000 0.503 68 S N 2.815 118.545 115.700 0.050 0.000 2.575 68 S HA 0.567 5.036 4.470 -0.001 0.000 0.278 68 S C -1.306 173.456 174.600 0.270 0.000 1.139 68 S CA -0.584 57.698 58.200 0.136 0.000 0.954 68 S CB 1.212 64.426 63.200 0.024 0.000 1.054 68 S HN 0.557 nan 8.310 nan 0.000 0.483 69 I N 3.948 124.781 120.570 0.438 0.000 2.530 69 I HA 0.776 4.946 4.170 -0.001 0.000 0.297 69 I C -0.570 175.698 176.117 0.252 0.000 1.011 69 I CA 0.009 61.502 61.300 0.321 0.000 1.107 69 I CB 1.776 39.941 38.000 0.274 0.000 1.285 69 I HN 0.851 nan 8.210 nan 0.000 0.436 70 S N 6.538 122.409 115.700 0.285 0.000 2.611 70 S HA 0.696 5.166 4.470 -0.001 0.000 0.268 70 S C -1.173 173.621 174.600 0.323 0.000 1.156 70 S CA -1.100 57.252 58.200 0.254 0.000 0.817 70 S CB 2.062 65.395 63.200 0.221 0.000 1.122 70 S HN 0.878 nan 8.310 nan 0.000 0.466 71 R N -0.222 120.442 120.500 0.274 0.000 2.799 71 R HA 0.762 5.102 4.340 -0.001 0.000 0.270 71 R C -2.163 174.303 176.300 0.276 0.000 1.010 71 R CA -0.745 55.519 56.100 0.272 0.000 0.916 71 R CB 1.412 31.860 30.300 0.247 0.000 1.228 71 R HN 0.577 nan 8.270 nan 0.000 0.469 72 D N 0.572 121.116 120.400 0.241 0.000 2.408 72 D HA 0.238 4.878 4.640 -0.001 0.000 0.261 72 D C -0.395 176.009 176.300 0.174 0.000 1.190 72 D CA -0.566 53.558 54.000 0.207 0.000 0.910 72 D CB 0.928 41.878 40.800 0.249 0.000 1.097 72 D HN 0.506 nan 8.370 nan 0.000 0.522 73 N N 0.724 119.550 118.700 0.209 0.000 2.520 73 N HA -0.086 4.654 4.740 -0.001 0.000 0.185 73 N C 1.241 176.827 175.510 0.127 0.000 1.068 73 N CA 0.468 53.665 53.050 0.245 0.000 0.911 73 N CB 0.287 38.881 38.487 0.178 0.000 0.961 73 N HN 0.263 nan 8.380 nan 0.000 0.446 74 S N 0.224 115.971 115.700 0.078 0.000 2.395 74 S HA 0.082 4.551 4.470 -0.001 0.000 0.225 74 S C 1.406 176.007 174.600 0.000 0.000 1.027 74 S CA 0.755 58.978 58.200 0.039 0.000 0.965 74 S CB 0.243 63.467 63.200 0.040 0.000 0.812 74 S HN 0.299 nan 8.310 nan 0.000 0.482 75 K N 0.687 121.076 120.400 -0.018 0.000 2.373 75 K HA 0.250 4.570 4.320 -0.001 0.000 0.202 75 K C -0.532 175.948 176.600 -0.201 0.000 1.025 75 K CA -0.147 56.096 56.287 -0.073 0.000 1.115 75 K CB 0.215 32.698 32.500 -0.028 0.000 0.858 75 K HN 0.095 nan 8.250 nan 0.000 0.525 76 N N 1.595 120.135 118.700 -0.266 0.000 2.721 76 N HA -0.162 4.578 4.740 -0.001 0.000 0.249 76 N C -0.857 174.035 175.510 -1.030 0.000 1.072 76 N CA 1.595 54.231 53.050 -0.690 0.000 0.710 76 N CB -1.285 36.889 38.487 -0.523 0.000 0.993 76 N HN 0.476 nan 8.380 nan 0.000 0.547 77 T N -3.031 111.096 114.554 -0.712 0.000 2.908 77 T HA 0.695 5.044 4.350 -0.001 0.000 0.290 77 T C -0.446 173.929 174.700 -0.542 0.000 1.034 77 T CA -1.046 60.658 62.100 -0.660 0.000 1.010 77 T CB 2.346 70.892 68.868 -0.538 0.000 1.068 77 T HN 0.172 nan 8.240 nan 0.000 0.481 78 L N 2.602 123.598 121.223 -0.377 0.000 2.329 78 L HA 0.737 5.077 4.340 -0.001 0.000 0.279 78 L C -1.851 174.992 176.870 -0.045 0.000 1.014 78 L CA -0.750 54.056 54.840 -0.058 0.000 0.814 78 L CB 1.111 43.251 42.059 0.135 0.000 1.257 78 L HN 0.781 nan 8.230 nan 0.000 0.424 79 Y N 4.739 125.262 120.300 0.371 0.000 2.509 79 Y HA 0.733 5.282 4.550 -0.001 0.000 0.341 79 Y C -0.788 175.263 175.900 0.250 0.000 1.038 79 Y CA -0.875 57.391 58.100 0.276 0.000 1.089 79 Y CB 1.985 40.516 38.460 0.118 0.000 1.241 79 Y HN 0.543 nan 8.280 nan 0.000 0.468 80 L N 3.258 124.514 121.223 0.055 0.000 2.439 80 L HA 0.479 4.818 4.340 -0.001 0.000 0.270 80 L C -0.869 175.789 176.870 -0.353 0.000 0.972 80 L CA -0.548 54.087 54.840 -0.342 0.000 0.836 80 L CB 1.491 42.821 42.059 -1.215 0.000 1.255 80 L HN 0.780 nan 8.230 nan 0.000 0.404 81 E N 5.683 125.719 120.200 -0.273 0.000 2.202 81 E HA 0.808 5.157 4.350 -0.001 0.000 0.272 81 E C -1.607 174.701 176.600 -0.487 0.000 0.951 81 E CA -0.866 55.343 56.400 -0.319 0.000 0.813 81 E CB 2.277 31.861 29.700 -0.194 0.000 1.151 81 E HN 0.642 nan 8.360 nan 0.000 0.398 82 L N 1.495 122.740 121.223 0.037 0.000 2.703 82 L HA 0.400 4.739 4.340 -0.001 0.000 0.257 82 L C -0.653 176.260 176.870 0.071 0.000 0.923 82 L CA -0.678 54.204 54.840 0.070 0.000 0.936 82 L CB 2.255 44.332 42.059 0.030 0.000 1.482 82 L HN 0.662 nan 8.230 nan 0.000 0.432 83 R N 0.686 121.241 120.500 0.093 0.000 2.875 83 R HA 0.707 5.046 4.340 -0.001 0.000 0.251 83 R C 0.783 177.135 176.300 0.087 0.000 1.123 83 R CA -0.246 55.900 56.100 0.076 0.000 1.064 83 R CB 1.185 31.526 30.300 0.068 0.000 1.205 83 R HN 0.722 nan 8.270 nan 0.000 0.503 84 A N 1.040 123.906 122.820 0.076 0.000 1.933 84 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 84 A C 1.871 179.510 177.584 0.092 0.000 1.175 84 A CA 1.951 54.039 52.037 0.084 0.000 0.628 84 A CB -0.718 18.325 19.000 0.072 0.000 0.814 84 A HN 0.886 nan 8.150 nan 0.000 0.444 85 E N -0.023 120.227 120.200 0.083 0.000 2.209 85 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 85 E C 0.699 177.364 176.600 0.108 0.000 0.993 85 E CA 1.300 57.748 56.400 0.081 0.000 0.819 85 E CB -0.411 29.326 29.700 0.062 0.000 0.745 85 E HN 0.488 nan 8.360 nan 0.000 0.477 86 D N 1.039 121.526 120.400 0.146 0.000 2.348 86 D HA -0.033 4.606 4.640 -0.001 0.000 0.216 86 D C 0.014 176.476 176.300 0.271 0.000 0.970 86 D CA 0.666 54.809 54.000 0.237 0.000 0.889 86 D CB -0.171 40.804 40.800 0.293 0.000 0.912 86 D HN 0.111 nan 8.370 nan 0.000 0.524 87 T N 1.542 116.207 114.554 0.184 0.000 2.792 87 T HA 0.385 4.735 4.350 -0.001 0.000 0.286 87 T C 0.269 175.064 174.700 0.158 0.000 0.970 87 T CA 0.096 62.299 62.100 0.172 0.000 1.187 87 T CB 0.606 69.551 68.868 0.128 0.000 0.915 87 T HN 0.160 nan 8.240 nan 0.000 0.529 88 A N 3.208 126.150 122.820 0.205 0.000 2.522 88 A HA 0.575 4.894 4.320 -0.001 0.000 0.291 88 A C -0.857 176.783 177.584 0.092 0.000 1.039 88 A CA -0.858 51.220 52.037 0.069 0.000 0.643 88 A CB 0.690 19.624 19.000 -0.110 0.000 1.310 88 A HN 0.539 nan 8.150 nan 0.000 0.436 89 V N 1.064 120.953 119.914 -0.042 0.000 2.555 89 V HA 0.340 4.459 4.120 -0.001 0.000 0.286 89 V C -0.990 174.975 176.094 -0.214 0.000 1.044 89 V CA 0.440 62.678 62.300 -0.104 0.000 1.026 89 V CB 0.284 31.962 31.823 -0.243 0.000 0.981 89 V HN 0.624 nan 8.190 nan 0.000 0.480 90 Y N 4.470 124.695 120.300 -0.125 0.000 2.334 90 Y HA 0.545 5.094 4.550 -0.001 0.000 0.336 90 Y C -0.311 175.669 175.900 0.134 0.000 0.960 90 Y CA -0.769 57.378 58.100 0.079 0.000 1.164 90 Y CB 1.127 39.655 38.460 0.112 0.000 1.155 90 Y HN 0.525 nan 8.280 nan 0.000 0.478 91 Y N 2.130 122.734 120.300 0.505 0.000 2.342 91 Y HA 0.455 5.004 4.550 -0.001 0.000 0.334 91 Y C 0.490 176.529 175.900 0.231 0.000 1.067 91 Y CA -1.319 57.026 58.100 0.409 0.000 1.128 91 Y CB 0.979 39.746 38.460 0.513 0.000 1.200 91 Y HN 0.700 nan 8.280 nan 0.000 0.464 92 c N 1.243 119.873 118.600 0.049 0.000 2.405 92 c HA 0.978 5.548 4.570 -0.001 0.000 0.365 92 c C 0.059 174.000 174.090 -0.249 0.000 1.233 92 c CA -0.672 55.350 56.329 -0.511 0.000 2.230 92 c CB -0.171 41.834 42.510 -0.842 0.000 2.443 92 c HN 1.002 nan 8.230 nan 0.000 0.556 93 A N 3.449 126.051 122.820 -0.362 0.000 2.488 93 A HA 0.738 5.057 4.320 -0.001 0.000 0.298 93 A C -0.539 176.906 177.584 -0.231 0.000 1.044 93 A CA -0.590 51.181 52.037 -0.445 0.000 0.693 93 A CB 0.954 19.312 19.000 -1.070 0.000 1.272 93 A HN 1.046 nan 8.150 nan 0.000 0.402 94 R N 1.797 122.190 120.500 -0.178 0.000 2.265 94 R HA 0.259 4.598 4.340 -0.001 0.000 0.314 94 R C -0.752 175.544 176.300 -0.006 0.000 1.053 94 R CA -0.246 55.795 56.100 -0.099 0.000 0.931 94 R CB 0.442 30.565 30.300 -0.294 0.000 1.024 94 R HN 0.836 nan 8.270 nan 0.000 0.457 95 D N 3.657 124.137 120.400 0.132 0.000 2.414 95 D HA 0.046 4.685 4.640 -0.001 0.000 0.242 95 D C 0.454 176.852 176.300 0.164 0.000 1.129 95 D CA -0.174 53.943 54.000 0.195 0.000 0.885 95 D CB 0.723 41.638 40.800 0.193 0.000 1.198 95 D HN 0.389 nan 8.370 nan 0.000 0.437 96 I N 2.426 123.061 120.570 0.108 0.000 2.948 96 I HA 0.092 4.261 4.170 -0.001 0.000 0.290 96 I C 1.680 177.875 176.117 0.131 0.000 1.226 96 I CA -0.165 61.201 61.300 0.111 0.000 1.413 96 I CB 0.359 38.388 38.000 0.048 0.000 1.352 96 I HN 0.467 nan 8.210 nan 0.000 0.597 97 G N 4.427 113.317 108.800 0.150 0.000 2.479 97 G HA2 0.223 4.183 3.960 -0.001 0.000 0.275 97 G HA3 0.223 4.183 3.960 -0.001 0.000 0.275 97 G C -0.514 174.369 174.900 -0.028 0.000 1.421 97 G CA -0.560 44.544 45.100 0.005 0.000 1.059 97 G HN 0.466 nan 8.290 nan 0.000 0.535 98 L N 0.269 121.449 121.223 -0.071 0.000 2.268 98 L HA 0.386 4.726 4.340 -0.001 0.000 0.289 98 L C 1.282 178.133 176.870 -0.032 0.000 1.064 98 L CA -0.284 54.525 54.840 -0.052 0.000 0.824 98 L CB 0.778 42.794 42.059 -0.071 0.000 1.202 98 L HN 0.337 nan 8.230 nan 0.000 0.433 99 K N 3.676 124.068 120.400 -0.013 0.000 2.056 99 K HA 0.277 4.597 4.320 -0.001 0.000 0.205 99 K C -1.318 175.276 176.600 -0.011 0.000 1.035 99 K CA 0.343 56.628 56.287 -0.004 0.000 0.955 99 K CB -1.198 31.305 32.500 0.005 0.000 0.769 99 K HN 0.486 nan 8.250 nan 0.000 0.447 100 P HA -0.031 nan 4.420 nan 0.000 0.268 100 P C -0.149 177.096 177.300 -0.091 0.000 1.208 100 P CA 0.525 63.471 63.100 -0.257 0.000 0.777 100 P CB 0.392 31.691 31.700 -0.669 0.000 0.875 101 D N -0.926 119.416 120.400 -0.097 0.000 2.602 101 D HA 0.000 4.640 4.640 -0.001 0.000 0.284 101 D C -0.263 175.935 176.300 -0.170 0.000 1.065 101 D CA 0.627 54.568 54.000 -0.098 0.000 0.923 101 D CB -0.579 40.147 40.800 -0.124 0.000 1.373 101 D HN 0.338 nan 8.370 nan 0.000 0.492 102 Y N -0.572 119.686 120.300 -0.069 0.000 2.387 102 Y HA 0.501 5.050 4.550 -0.001 0.000 0.336 102 Y C -0.628 175.262 175.900 -0.017 0.000 1.067 102 Y CA -0.909 57.196 58.100 0.009 0.000 1.114 102 Y CB 1.401 39.784 38.460 -0.127 0.000 1.208 102 Y HN -0.158 nan 8.280 nan 0.000 0.458 103 W N 0.574 121.922 121.300 0.080 0.000 2.864 103 W HA 0.672 5.331 4.660 -0.001 0.000 0.343 103 W C 0.172 176.759 176.519 0.113 0.000 1.109 103 W CA -1.383 55.994 57.345 0.053 0.000 1.192 103 W CB 1.225 30.647 29.460 -0.063 0.000 1.426 103 W HN 0.668 nan 8.180 nan 0.000 0.529 104 G N 0.740 109.769 108.800 0.381 0.000 2.562 104 G HA2 0.174 4.133 3.960 -0.001 0.000 0.275 104 G HA3 0.174 4.133 3.960 -0.001 0.000 0.275 104 G C 0.357 175.504 174.900 0.412 0.000 1.196 104 G CA -0.315 44.971 45.100 0.311 0.000 0.908 104 G HN 0.428 nan 8.290 nan 0.000 0.524 105 Q N -0.406 119.563 119.800 0.281 0.000 2.369 105 Q HA 0.155 4.495 4.340 -0.001 0.000 0.206 105 Q C 1.344 177.503 176.000 0.264 0.000 0.963 105 Q CA 1.061 57.024 55.803 0.268 0.000 0.894 105 Q CB -0.074 28.754 28.738 0.150 0.000 0.965 105 Q HN 1.169 nan 8.270 nan 0.000 0.475 106 G N -0.415 108.493 108.800 0.180 0.000 2.629 106 G HA2 0.140 4.100 3.960 -0.001 0.000 0.686 106 G HA3 0.140 4.100 3.960 -0.001 0.000 0.686 106 G C -1.215 173.673 174.900 -0.020 0.000 1.232 106 G CA -0.510 44.536 45.100 -0.090 0.000 0.803 106 G HN 0.407 nan 8.290 nan 0.000 0.638 107 A N 0.276 123.096 122.820 -0.001 0.000 2.353 107 A HA 0.806 5.126 4.320 -0.001 0.000 0.299 107 A C -0.299 177.308 177.584 0.037 0.000 1.089 107 A CA -0.357 51.697 52.037 0.028 0.000 0.736 107 A CB 1.679 20.716 19.000 0.062 0.000 1.195 107 A HN 2.230 nan 8.150 nan 0.000 0.447 108 L N 3.384 124.609 121.223 0.003 0.000 2.367 108 L HA 0.568 4.908 4.340 -0.001 0.000 0.275 108 L C -0.699 176.185 176.870 0.024 0.000 1.129 108 L CA 0.353 55.205 54.840 0.020 0.000 0.839 108 L CB 1.097 43.140 42.059 -0.026 0.000 1.133 108 L HN 0.400 nan 8.230 nan 0.000 0.453 109 V N 4.698 124.664 119.914 0.087 0.000 2.378 109 V HA 0.401 4.521 4.120 -0.001 0.000 0.288 109 V C -0.093 176.038 176.094 0.063 0.000 1.016 109 V CA -0.449 61.870 62.300 0.032 0.000 0.840 109 V CB 1.628 33.422 31.823 -0.048 0.000 0.994 109 V HN 0.863 nan 8.190 nan 0.000 0.431 110 T N 4.809 119.377 114.554 0.024 0.000 2.801 110 T HA 0.364 4.713 4.350 -0.001 0.000 0.306 110 T C -0.109 174.641 174.700 0.084 0.000 1.020 110 T CA -0.285 61.845 62.100 0.049 0.000 0.948 110 T CB 1.138 69.994 68.868 -0.019 0.000 0.962 110 T HN 0.320 nan 8.240 nan 0.000 0.465 111 V N 3.900 123.876 119.914 0.104 0.000 2.405 111 V HA 0.598 4.717 4.120 -0.001 0.000 0.264 111 V C 0.435 176.609 176.094 0.134 0.000 1.048 111 V CA -0.082 62.279 62.300 0.101 0.000 0.966 111 V CB 0.546 32.425 31.823 0.093 0.000 1.015 111 V HN 0.905 nan 8.190 nan 0.000 0.477 112 S N 3.009 118.795 115.700 0.144 0.000 2.567 112 S HA 0.379 4.848 4.470 -0.001 0.000 0.270 112 S C 0.688 175.355 174.600 0.112 0.000 1.152 112 S CA -0.098 58.199 58.200 0.162 0.000 0.835 112 S CB 2.230 65.621 63.200 0.317 0.000 1.115 112 S HN 0.547 nan 8.310 nan 0.000 0.459 113 S N 1.446 117.182 115.700 0.060 0.000 2.446 113 S HA 0.314 4.784 4.470 -0.001 0.000 0.225 113 S C 1.090 175.693 174.600 0.005 0.000 1.016 113 S CA 0.503 58.719 58.200 0.027 0.000 0.943 113 S CB -0.357 62.844 63.200 0.003 0.000 0.786 113 S HN 1.041 nan 8.310 nan 0.000 0.508 114 A N 1.942 124.733 122.820 -0.049 0.000 2.536 114 A HA 0.359 4.679 4.320 -0.001 0.000 0.234 114 A C 0.578 178.137 177.584 -0.041 0.000 1.076 114 A CA 0.013 51.945 52.037 -0.174 0.000 0.769 114 A CB 0.065 18.719 19.000 -0.577 0.000 1.020 114 A HN 0.312 nan 8.150 nan 0.000 0.508 115 S N -0.392 115.275 115.700 -0.056 0.000 2.646 115 S HA 0.467 4.937 4.470 -0.001 0.000 0.276 115 S C 0.229 174.941 174.600 0.187 0.000 1.222 115 S CA -0.427 57.810 58.200 0.061 0.000 1.014 115 S CB 1.129 64.346 63.200 0.027 0.000 0.991 115 S HN 0.734 nan 8.310 nan 0.000 0.533 116 T N 3.002 117.690 114.554 0.224 0.000 2.729 116 T HA 0.273 4.623 4.350 -0.001 0.000 0.296 116 T C -0.068 174.779 174.700 0.245 0.000 0.928 116 T CA -0.141 62.142 62.100 0.305 0.000 1.045 116 T CB 0.117 69.118 68.868 0.221 0.000 0.902 116 T HN 0.330 nan 8.240 nan 0.000 0.500 117 K N 2.245 122.822 120.400 0.296 0.000 2.259 117 K HA 0.598 4.917 4.320 -0.001 0.000 0.252 117 K C 0.191 176.902 176.600 0.185 0.000 0.936 117 K CA -0.699 55.707 56.287 0.198 0.000 0.810 117 K CB 1.670 34.254 32.500 0.141 0.000 1.143 117 K HN 0.730 nan 8.250 nan 0.000 0.427 118 G N 3.619 112.491 108.800 0.121 0.000 2.420 118 G HA2 0.369 4.328 3.960 -0.001 0.000 0.284 118 G HA3 0.369 4.328 3.960 -0.001 0.000 0.284 118 G C -2.530 172.361 174.900 -0.014 0.000 1.177 118 G CA -1.137 43.995 45.100 0.054 0.000 0.841 118 G HN 0.365 nan 8.290 nan 0.000 0.527 119 P HA 0.235 nan 4.420 nan 0.000 0.271 119 P C -0.349 176.888 177.300 -0.106 0.000 1.244 119 P CA -0.241 62.819 63.100 -0.068 0.000 0.793 119 P CB 0.826 32.407 31.700 -0.199 0.000 0.984 120 S N -0.323 115.271 115.700 -0.177 0.000 2.502 120 S HA 0.415 4.884 4.470 -0.001 0.000 0.304 120 S C -0.731 173.514 174.600 -0.593 0.000 1.097 120 S CA -0.604 57.354 58.200 -0.403 0.000 1.045 120 S CB 1.091 63.988 63.200 -0.504 0.000 1.019 120 S HN 0.089 nan 8.310 nan 0.000 0.481 121 V N 4.441 124.033 119.914 -0.537 0.000 2.277 121 V HA 0.407 4.527 4.120 -0.001 0.000 0.269 121 V C -0.833 175.051 176.094 -0.351 0.000 1.036 121 V CA -0.449 61.626 62.300 -0.375 0.000 0.821 121 V CB -0.690 31.013 31.823 -0.200 0.000 1.052 121 V HN 0.762 nan 8.190 nan 0.000 0.462 122 F N 5.554 125.521 119.950 0.030 0.000 2.379 122 F HA 0.572 5.099 4.527 -0.001 0.000 0.332 122 F C -1.894 173.932 175.800 0.043 0.000 1.096 122 F CA -2.577 55.443 58.000 0.033 0.000 1.105 122 F CB 0.959 39.981 39.000 0.036 0.000 1.189 122 F HN 0.286 nan 8.300 nan 0.000 0.515 123 P HA 0.366 nan 4.420 nan 0.000 0.278 123 P C -1.078 176.317 177.300 0.158 0.000 1.258 123 P CA -0.497 62.702 63.100 0.165 0.000 0.811 123 P CB 0.945 32.726 31.700 0.135 0.000 1.063 124 L N 0.631 121.945 121.223 0.151 0.000 2.401 124 L HA 0.548 4.888 4.340 -0.001 0.000 0.263 124 L C 0.266 177.195 176.870 0.099 0.000 1.004 124 L CA -0.801 54.112 54.840 0.123 0.000 0.881 124 L CB 1.042 43.184 42.059 0.138 0.000 1.219 124 L HN 0.361 nan 8.230 nan 0.000 0.441 125 A N 4.107 126.972 122.820 0.075 0.000 2.366 125 A HA 0.695 5.015 4.320 -0.001 0.000 0.249 125 A C -2.261 175.344 177.584 0.035 0.000 1.084 125 A CA -0.851 51.221 52.037 0.059 0.000 0.794 125 A CB -0.205 18.828 19.000 0.054 0.000 1.034 125 A HN 0.393 nan 8.150 nan 0.000 0.491 126 P HA 0.365 nan 4.420 nan 0.000 0.274 126 P C -0.450 176.858 177.300 0.015 0.000 1.237 126 P CA -0.150 62.956 63.100 0.010 0.000 0.793 126 P CB 1.048 32.755 31.700 0.012 0.000 0.977 127 S N -0.787 114.918 115.700 0.008 0.000 2.595 127 S HA 0.603 5.073 4.470 -0.001 0.000 0.281 127 S C -0.138 174.467 174.600 0.008 0.000 1.117 127 S CA -0.700 57.506 58.200 0.009 0.000 0.873 127 S CB 1.029 64.233 63.200 0.007 0.000 1.108 127 S HN 0.244 nan 8.310 nan 0.000 0.477 132 S N 0.644 116.344 115.700 0.000 0.000 2.492 132 S HA 0.307 4.777 4.470 -0.001 0.000 0.218 132 S C 1.803 176.405 174.600 0.002 0.000 1.016 132 S CA 0.947 59.147 58.200 0.001 0.000 0.916 132 S CB -0.086 63.115 63.200 0.002 0.000 0.791 132 S HN 0.576 nan 8.310 nan 0.000 0.513 133 G N -0.307 108.494 108.800 0.003 0.000 3.434 133 G HA2 0.470 4.430 3.960 -0.001 0.000 0.258 133 G HA3 0.470 4.430 3.960 -0.001 0.000 0.258 133 G C 0.762 175.665 174.900 0.004 0.000 1.128 133 G CA 0.304 45.407 45.100 0.005 0.000 0.792 133 G HN 0.507 nan 8.290 nan 0.000 0.539 134 G N 0.210 109.011 108.800 0.002 0.000 2.850 134 G HA2 0.363 4.322 3.960 -0.001 0.000 0.207 134 G HA3 0.363 4.322 3.960 -0.001 0.000 0.207 134 G C 0.499 175.398 174.900 -0.000 0.000 1.174 134 G CA 0.879 45.980 45.100 0.002 0.000 0.844 134 G HN 0.578 nan 8.290 nan 0.000 0.635 135 T N -1.346 113.205 114.554 -0.004 0.000 2.886 135 T HA 0.770 5.120 4.350 -0.001 0.000 0.292 135 T C -0.562 174.128 174.700 -0.017 0.000 1.012 135 T CA -0.163 61.931 62.100 -0.011 0.000 0.982 135 T CB 2.294 71.154 68.868 -0.013 0.000 1.018 135 T HN 0.625 nan 8.240 nan 0.000 0.451 136 A N 1.765 124.569 122.820 -0.028 0.000 2.322 136 A HA 1.025 5.345 4.320 -0.001 0.000 0.327 136 A C -0.270 177.273 177.584 -0.068 0.000 1.134 136 A CA -0.944 51.071 52.037 -0.037 0.000 0.831 136 A CB 1.188 20.169 19.000 -0.032 0.000 1.288 136 A HN 1.677 nan 8.150 nan 0.000 0.472 137 A N 0.410 123.191 122.820 -0.066 0.000 2.381 137 A HA 0.700 5.019 4.320 -0.001 0.000 0.299 137 A C -0.881 176.654 177.584 -0.082 0.000 1.049 137 A CA -0.399 51.588 52.037 -0.083 0.000 0.715 137 A CB 0.634 19.611 19.000 -0.037 0.000 1.222 137 A HN 1.920 nan 8.150 nan 0.000 0.428 138 L N 0.013 121.153 121.223 -0.140 0.000 2.403 138 L HA 1.117 5.457 4.340 -0.001 0.000 0.253 138 L C 0.153 177.008 176.870 -0.026 0.000 1.045 138 L CA -0.107 54.685 54.840 -0.079 0.000 0.845 138 L CB 1.332 43.314 42.059 -0.127 0.000 1.447 138 L HN 1.447 nan 8.230 nan 0.000 0.411 139 G N -1.543 107.370 108.800 0.188 0.000 2.341 139 G HA2 0.528 4.487 3.960 -0.001 0.000 0.299 139 G HA3 0.528 4.487 3.960 -0.001 0.000 0.299 139 G C -1.951 173.208 174.900 0.430 0.000 1.274 139 G CA -0.223 45.162 45.100 0.475 0.000 0.853 139 G HN 0.843 nan 8.290 nan 0.000 0.493 140 c N -0.743 118.084 118.600 0.380 0.000 2.634 140 c HA 0.787 5.357 4.570 -0.001 0.000 0.313 140 c C -0.552 173.645 174.090 0.177 0.000 1.198 140 c CA -0.512 55.923 56.329 0.176 0.000 1.605 140 c CB 1.060 43.560 42.510 -0.015 0.000 2.196 140 c HN 0.780 nan 8.230 nan 0.000 0.486 141 L N 3.317 124.632 121.223 0.154 0.000 2.324 141 L HA 0.596 4.935 4.340 -0.001 0.000 0.274 141 L C -0.637 176.301 176.870 0.113 0.000 1.012 141 L CA 0.117 55.061 54.840 0.173 0.000 0.859 141 L CB 0.944 43.145 42.059 0.236 0.000 1.224 141 L HN 0.539 nan 8.230 nan 0.000 0.429 142 V N 5.333 125.313 119.914 0.109 0.000 2.372 142 V HA 0.374 4.494 4.120 -0.001 0.000 0.261 142 V C 0.208 176.429 176.094 0.212 0.000 1.055 142 V CA -0.395 61.953 62.300 0.079 0.000 0.930 142 V CB 0.590 32.437 31.823 0.039 0.000 1.031 142 V HN 0.744 nan 8.190 nan 0.000 0.479 143 K N 3.362 123.849 120.400 0.145 0.000 2.316 143 K HA 0.467 4.786 4.320 -0.001 0.000 0.251 143 K C -0.909 175.788 176.600 0.162 0.000 0.934 143 K CA -0.587 55.811 56.287 0.186 0.000 0.802 143 K CB 1.299 33.944 32.500 0.242 0.000 1.171 143 K HN 0.574 nan 8.250 nan 0.000 0.426 144 D N 2.199 122.656 120.400 0.095 0.000 2.990 144 D HA -0.203 4.436 4.640 -0.001 0.000 0.245 144 D C -1.428 174.930 176.300 0.096 0.000 1.120 144 D CA 1.406 55.434 54.000 0.047 0.000 0.838 144 D CB -1.242 39.601 40.800 0.072 0.000 1.000 144 D HN 0.530 nan 8.370 nan 0.000 0.420 145 Y N -1.495 118.834 120.300 0.048 0.000 2.638 145 Y HA 0.831 5.381 4.550 -0.001 0.000 0.339 145 Y C -1.163 174.884 175.900 0.246 0.000 1.084 145 Y CA -1.694 56.401 58.100 -0.008 0.000 1.068 145 Y CB 1.629 39.896 38.460 -0.323 0.000 1.294 145 Y HN -0.015 nan 8.280 nan 0.000 0.480 146 F N 2.539 122.659 119.950 0.283 0.000 2.669 146 F HA 0.611 5.138 4.527 -0.000 0.000 0.315 146 F C -3.049 173.012 175.800 0.435 0.000 1.109 146 F CA -1.731 56.484 58.000 0.359 0.000 1.028 146 F CB 2.354 41.465 39.000 0.185 0.000 1.287 146 F HN 0.468 nan 8.300 nan 0.000 0.452 147 P HA 0.254 nan 4.420 nan 0.000 0.321 147 P C -0.986 176.314 177.300 -0.000 0.000 1.304 147 P CA -0.259 62.418 63.100 -0.705 0.000 0.759 147 P CB 1.128 32.304 31.700 -0.873 0.000 1.385 148 E N 0.255 120.329 120.200 -0.209 0.000 2.422 148 E HA 0.215 4.565 4.350 -0.001 0.000 0.260 148 E C -1.850 174.715 176.600 -0.059 0.000 1.108 148 E CA -0.654 55.693 56.400 -0.089 0.000 0.943 148 E CB -0.458 29.077 29.700 -0.275 0.000 0.961 148 E HN 0.435 nan 8.360 nan 0.000 0.443 149 P HA 0.281 nan 4.420 nan 0.000 0.312 149 P C -1.144 176.142 177.300 -0.022 0.000 1.326 149 P CA -0.713 62.382 63.100 -0.008 0.000 1.203 149 P CB 1.881 33.558 31.700 -0.038 0.000 1.832 150 V N -2.303 117.568 119.914 -0.071 0.000 2.547 150 V HA 0.741 4.860 4.120 -0.001 0.000 0.299 150 V C -0.353 175.693 176.094 -0.081 0.000 1.040 150 V CA -0.391 61.827 62.300 -0.137 0.000 0.913 150 V CB 1.264 32.867 31.823 -0.366 0.000 0.992 150 V HN 0.465 nan 8.190 nan 0.000 0.449 151 T N 4.025 118.532 114.554 -0.079 0.000 2.749 151 T HA 0.650 4.999 4.350 -0.001 0.000 0.287 151 T C -0.282 174.374 174.700 -0.073 0.000 0.970 151 T CA -0.332 61.734 62.100 -0.056 0.000 0.980 151 T CB 1.218 70.056 68.868 -0.050 0.000 0.924 151 T HN 0.722 nan 8.240 nan 0.000 0.456 152 V N 3.672 123.554 119.914 -0.052 0.000 2.495 152 V HA 0.785 4.904 4.120 -0.001 0.000 0.298 152 V C 0.057 176.113 176.094 -0.063 0.000 1.031 152 V CA -0.715 61.531 62.300 -0.091 0.000 0.871 152 V CB 1.670 33.463 31.823 -0.049 0.000 0.988 152 V HN 1.097 nan 8.190 nan 0.000 0.432 153 S N 2.628 118.232 115.700 -0.160 0.000 2.651 153 S HA 0.820 5.289 4.470 -0.001 0.000 0.279 153 S C -1.873 172.599 174.600 -0.213 0.000 1.148 153 S CA -0.880 57.291 58.200 -0.049 0.000 0.837 153 S CB 1.824 65.020 63.200 -0.005 0.000 1.138 153 S HN 0.498 nan 8.310 nan 0.000 0.478 154 W N 0.790 122.104 121.300 0.024 0.000 2.656 154 W HA 0.561 5.221 4.660 -0.001 0.000 0.327 154 W C -0.260 176.288 176.519 0.048 0.000 1.041 154 W CA -0.284 57.092 57.345 0.053 0.000 1.229 154 W CB 0.869 30.373 29.460 0.074 0.000 1.397 154 W HN 0.843 nan 8.180 nan 0.000 0.479 155 N N 1.658 120.503 118.700 0.241 0.000 2.727 155 N HA -0.252 4.487 4.740 -0.001 0.000 0.249 155 N C 0.289 175.844 175.510 0.074 0.000 1.048 155 N CA 1.643 54.773 53.050 0.134 0.000 0.714 155 N CB -1.767 36.800 38.487 0.134 0.000 0.959 155 N HN 0.546 nan 8.380 nan 0.000 0.544 156 S N -3.649 112.076 115.700 0.041 0.000 3.382 156 S HA -0.145 4.325 4.470 -0.001 0.000 0.293 156 S C 1.287 175.906 174.600 0.031 0.000 1.262 156 S CA 1.800 60.010 58.200 0.016 0.000 0.969 156 S CB -1.512 61.693 63.200 0.009 0.000 1.136 156 S HN 1.786 nan 8.310 nan 0.000 0.635 157 G N -0.767 108.072 108.800 0.064 0.000 2.192 157 G HA2 0.068 4.027 3.960 -0.001 0.000 0.193 157 G HA3 0.068 4.027 3.960 -0.001 0.000 0.193 157 G C 0.764 175.707 174.900 0.072 0.000 0.999 157 G CA 0.927 46.067 45.100 0.067 0.000 0.659 157 G HN 1.468 nan 8.290 nan 0.000 0.503 158 A N -0.181 122.686 122.820 0.079 0.000 1.832 158 A HA 0.526 4.845 4.320 -0.001 0.000 0.214 158 A C 1.376 179.006 177.584 0.076 0.000 1.204 158 A CA 1.644 53.720 52.037 0.064 0.000 0.606 158 A CB -0.295 18.736 19.000 0.052 0.000 0.849 158 A HN 1.416 nan 8.150 nan 0.000 0.445 159 L N 1.381 122.678 121.223 0.123 0.000 2.418 159 L HA 0.311 4.651 4.340 -0.001 0.000 0.274 159 L C 1.041 177.963 176.870 0.087 0.000 1.135 159 L CA 1.511 56.418 54.840 0.113 0.000 0.870 159 L CB 0.632 42.800 42.059 0.181 0.000 1.154 159 L HN 0.522 nan 8.230 nan 0.000 0.462 160 T N -0.726 113.840 114.554 0.020 0.000 3.232 160 T HA 0.201 4.550 4.350 -0.001 0.000 0.259 160 T C 0.726 175.382 174.700 -0.075 0.000 0.987 160 T CA 0.256 62.350 62.100 -0.010 0.000 1.096 160 T CB -0.345 68.521 68.868 -0.002 0.000 1.131 160 T HN 0.463 nan 8.240 nan 0.000 0.445 161 S N 1.446 117.106 115.700 -0.067 0.000 2.544 161 S HA 0.457 4.926 4.470 -0.001 0.000 0.290 161 S C 1.543 176.062 174.600 -0.135 0.000 1.276 161 S CA 0.582 58.727 58.200 -0.090 0.000 1.075 161 S CB 0.155 63.322 63.200 -0.056 0.000 0.849 161 S HN 1.240 nan 8.310 nan 0.000 0.494 162 G N 1.987 110.681 108.800 -0.177 0.000 2.234 162 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.235 162 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.235 162 G C 0.158 174.886 174.900 -0.288 0.000 0.997 162 G CA -0.124 44.863 45.100 -0.189 0.000 0.623 162 G HN 0.723 nan 8.290 nan 0.000 0.514 163 V N 2.665 122.375 119.914 -0.340 0.000 2.637 163 V HA 0.406 4.526 4.120 -0.001 0.000 0.296 163 V C 0.333 176.162 176.094 -0.441 0.000 1.046 163 V CA 0.020 62.114 62.300 -0.343 0.000 1.066 163 V CB 1.148 32.837 31.823 -0.223 0.000 0.968 163 V HN 0.373 nan 8.190 nan 0.000 0.483 164 H N 2.361 121.326 119.070 -0.176 0.000 2.953 164 H HA 0.286 4.841 4.556 -0.001 0.000 0.290 164 H C -0.330 174.782 175.328 -0.360 0.000 1.113 164 H CA -0.396 55.458 56.048 -0.323 0.000 1.454 164 H CB 1.607 31.090 29.762 -0.465 0.000 1.525 164 H HN 0.579 nan 8.280 nan 0.000 0.505 165 T N 4.777 119.252 114.554 -0.133 0.000 2.749 165 T HA 0.236 4.585 4.350 -0.001 0.000 0.295 165 T C 0.479 175.108 174.700 -0.119 0.000 0.936 165 T CA -0.264 61.818 62.100 -0.029 0.000 1.060 165 T CB 0.057 68.961 68.868 0.061 0.000 0.904 165 T HN 0.168 nan 8.240 nan 0.000 0.500 166 F N 3.642 123.673 119.950 0.135 0.000 2.371 166 F HA 0.381 4.908 4.527 -0.001 0.000 0.329 166 F C -1.580 174.279 175.800 0.098 0.000 1.107 166 F CA -2.443 55.623 58.000 0.109 0.000 1.137 166 F CB 0.082 39.140 39.000 0.096 0.000 1.214 166 F HN 0.346 nan 8.300 nan 0.000 0.536 167 P HA 0.098 nan 4.420 nan 0.000 0.266 167 P C -0.965 176.455 177.300 0.199 0.000 1.195 167 P CA -0.188 63.025 63.100 0.187 0.000 0.768 167 P CB 0.394 32.189 31.700 0.158 0.000 0.838 168 A N 2.966 125.883 122.820 0.163 0.000 2.407 168 A HA 0.356 4.675 4.320 -0.001 0.000 0.248 168 A C -0.120 177.583 177.584 0.198 0.000 1.082 168 A CA -0.241 51.908 52.037 0.187 0.000 0.785 168 A CB 0.162 19.257 19.000 0.160 0.000 1.020 168 A HN 0.385 nan 8.150 nan 0.000 0.489 169 V N 2.931 122.961 119.914 0.194 0.000 2.472 169 V HA 0.275 4.394 4.120 -0.001 0.000 0.290 169 V C -0.223 175.973 176.094 0.169 0.000 1.037 169 V CA -0.554 61.840 62.300 0.157 0.000 0.908 169 V CB 1.422 33.293 31.823 0.081 0.000 0.985 169 V HN 0.785 nan 8.190 nan 0.000 0.454 170 L N 5.863 127.154 121.223 0.112 0.000 2.283 170 L HA 0.401 4.741 4.340 -0.001 0.000 0.287 170 L C 0.285 177.081 176.870 -0.122 0.000 1.073 170 L CA 0.447 55.211 54.840 -0.127 0.000 0.822 170 L CB 0.617 42.593 42.059 -0.139 0.000 1.186 170 L HN 0.713 nan 8.230 nan 0.000 0.436 171 Q N 1.906 121.611 119.800 -0.159 0.000 2.396 171 Q HA 0.165 4.504 4.340 -0.001 0.000 0.221 171 Q C 1.354 177.287 176.000 -0.111 0.000 1.025 171 Q CA 0.426 56.167 55.803 -0.103 0.000 0.946 171 Q CB 0.718 29.404 28.738 -0.087 0.000 1.224 171 Q HN 0.830 nan 8.270 nan 0.000 0.539 172 S N -0.660 114.995 115.700 -0.075 0.000 2.442 172 S HA -0.166 4.304 4.470 -0.001 0.000 0.236 172 S C 1.655 176.204 174.600 -0.084 0.000 1.007 172 S CA 1.194 59.353 58.200 -0.069 0.000 0.965 172 S CB -0.328 62.844 63.200 -0.048 0.000 0.773 172 S HN 0.649 nan 8.310 nan 0.000 0.504 173 S N 0.459 116.104 115.700 -0.091 0.000 2.607 173 S HA 0.401 4.870 4.470 -0.001 0.000 0.224 173 S C 1.716 176.231 174.600 -0.141 0.000 0.969 173 S CA 0.470 58.613 58.200 -0.096 0.000 0.927 173 S CB -0.754 62.402 63.200 -0.073 0.000 0.772 173 S HN 1.339 nan 8.310 nan 0.000 0.533 174 G N 0.662 109.354 108.800 -0.180 0.000 2.234 174 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 174 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 174 G C -0.006 174.703 174.900 -0.318 0.000 0.987 174 G CA 0.399 45.349 45.100 -0.251 0.000 0.625 174 G HN 0.544 nan 8.290 nan 0.000 0.532 175 L N -0.254 120.817 121.223 -0.253 0.000 2.375 175 L HA 0.689 5.028 4.340 -0.001 0.000 0.268 175 L C 0.684 177.337 176.870 -0.361 0.000 1.058 175 L CA -1.367 53.341 54.840 -0.219 0.000 0.803 175 L CB 0.701 42.696 42.059 -0.106 0.000 1.212 175 L HN 0.072 nan 8.230 nan 0.000 0.451 176 Y N -0.301 119.797 120.300 -0.338 0.000 2.374 176 Y HA 0.458 5.008 4.550 -0.001 0.000 0.322 176 Y C 0.357 175.956 175.900 -0.502 0.000 1.275 176 Y CA -0.272 57.534 58.100 -0.491 0.000 1.307 176 Y CB 1.765 39.773 38.460 -0.753 0.000 1.282 176 Y HN 0.460 nan 8.280 nan 0.000 0.509 177 S N 1.260 116.940 115.700 -0.032 0.000 2.541 177 S HA 0.770 5.240 4.470 -0.001 0.000 0.271 177 S C -1.735 172.990 174.600 0.209 0.000 1.133 177 S CA -0.779 57.485 58.200 0.107 0.000 0.876 177 S CB 1.901 65.154 63.200 0.089 0.000 1.105 177 S HN 0.535 nan 8.310 nan 0.000 0.470 178 L N -1.027 120.359 121.223 0.272 0.000 2.630 178 L HA 0.990 5.329 4.340 -0.001 0.000 0.258 178 L C -0.872 176.141 176.870 0.239 0.000 1.072 178 L CA -0.527 54.465 54.840 0.253 0.000 0.885 178 L CB 1.300 43.529 42.059 0.283 0.000 1.502 178 L HN 0.496 nan 8.230 nan 0.000 0.406 179 S N -0.284 115.592 115.700 0.294 0.000 2.542 179 S HA 0.826 5.295 4.470 -0.001 0.000 0.293 179 S C -1.052 173.804 174.600 0.426 0.000 1.089 179 S CA -0.614 57.780 58.200 0.323 0.000 0.961 179 S CB 1.688 65.051 63.200 0.271 0.000 1.062 179 S HN 0.828 nan 8.310 nan 0.000 0.483 180 S N 1.676 117.603 115.700 0.379 0.000 2.594 180 S HA 0.746 5.216 4.470 -0.001 0.000 0.296 180 S C -0.887 174.011 174.600 0.497 0.000 1.124 180 S CA -0.587 57.868 58.200 0.425 0.000 1.011 180 S CB 0.524 63.978 63.200 0.424 0.000 1.016 180 S HN 0.777 nan 8.310 nan 0.000 0.485 181 V N 2.352 122.457 119.914 0.318 0.000 2.876 181 V HA 0.985 5.104 4.120 -0.001 0.000 0.312 181 V C -0.772 175.217 176.094 -0.175 0.000 1.085 181 V CA -0.748 61.627 62.300 0.124 0.000 0.945 181 V CB 1.507 33.448 31.823 0.197 0.000 1.017 181 V HN 0.663 nan 8.190 nan 0.000 0.428 182 V N 3.174 122.829 119.914 -0.431 0.000 2.733 182 V HA 0.741 4.860 4.120 -0.001 0.000 0.306 182 V C 0.057 175.936 176.094 -0.358 0.000 1.084 182 V CA 0.427 62.420 62.300 -0.512 0.000 0.905 182 V CB 2.603 33.858 31.823 -0.948 0.000 1.010 182 V HN 1.364 nan 8.190 nan 0.000 0.424 183 T N 4.290 118.716 114.554 -0.214 0.000 2.771 183 T HA 0.732 5.082 4.350 -0.001 0.000 0.291 183 T C -0.345 174.268 174.700 -0.144 0.000 0.954 183 T CA -0.326 61.686 62.100 -0.146 0.000 1.045 183 T CB 1.152 69.982 68.868 -0.064 0.000 0.917 183 T HN 1.406 nan 8.240 nan 0.000 0.484 184 V N -0.313 119.521 119.914 -0.134 0.000 2.925 184 V HA 0.731 4.851 4.120 -0.001 0.000 0.311 184 V C -3.154 172.924 176.094 -0.026 0.000 1.104 184 V CA -3.384 58.875 62.300 -0.068 0.000 0.954 184 V CB 1.590 33.376 31.823 -0.062 0.000 1.022 184 V HN 0.578 nan 8.190 nan 0.000 0.427 185 P HA 0.101 nan 4.420 nan 0.000 0.264 185 P C 0.674 177.986 177.300 0.020 0.000 1.183 185 P CA 0.404 63.511 63.100 0.012 0.000 0.763 185 P CB 0.502 32.215 31.700 0.021 0.000 0.807 186 S N 0.202 115.909 115.700 0.012 0.000 2.942 186 S HA 0.070 4.539 4.470 -0.001 0.000 0.244 186 S C 0.698 175.313 174.600 0.025 0.000 1.011 186 S CA 0.366 58.575 58.200 0.016 0.000 1.102 186 S CB -1.128 62.077 63.200 0.008 0.000 0.812 186 S HN 0.462 nan 8.310 nan 0.000 0.486 187 S N -0.772 114.948 115.700 0.033 0.000 2.911 187 S HA 0.178 4.648 4.470 -0.001 0.000 0.261 187 S C 0.939 175.564 174.600 0.042 0.000 1.021 187 S CA 0.104 58.324 58.200 0.033 0.000 1.222 187 S CB -0.267 62.947 63.200 0.023 0.000 1.171 187 S HN 0.553 nan 8.310 nan 0.000 0.669 188 S N 0.993 116.732 115.700 0.064 0.000 2.559 188 S HA 0.455 4.924 4.470 -0.001 0.000 0.226 188 S C 0.427 175.092 174.600 0.110 0.000 1.000 188 S CA -0.545 57.702 58.200 0.078 0.000 0.948 188 S CB -0.382 62.877 63.200 0.097 0.000 0.870 188 S HN 0.467 nan 8.310 nan 0.000 0.497 189 L N 1.442 122.742 121.223 0.128 0.000 2.464 189 L HA 0.535 4.875 4.340 -0.001 0.000 0.264 189 L C 1.730 178.655 176.870 0.092 0.000 1.199 189 L CA 0.515 55.452 54.840 0.160 0.000 0.818 189 L CB -0.034 42.108 42.059 0.138 0.000 1.102 189 L HN 0.447 nan 8.230 nan 0.000 0.473 190 G N 0.409 109.263 108.800 0.089 0.000 2.267 190 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.257 190 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.257 190 G C 0.770 175.684 174.900 0.023 0.000 0.998 190 G CA 0.828 45.959 45.100 0.052 0.000 0.620 190 G HN 0.781 nan 8.290 nan 0.000 0.529 191 T N -3.449 111.111 114.554 0.011 0.000 3.004 191 T HA 0.545 4.895 4.350 -0.001 0.000 0.266 191 T C 0.462 175.123 174.700 -0.064 0.000 0.986 191 T CA 1.030 63.121 62.100 -0.016 0.000 0.902 191 T CB 0.823 69.688 68.868 -0.006 0.000 1.118 191 T HN 0.521 nan 8.240 nan 0.000 0.522 192 Q N 2.257 121.988 119.800 -0.115 0.000 2.327 192 Q HA 0.477 4.817 4.340 -0.001 0.000 0.270 192 Q C -1.196 174.511 176.000 -0.487 0.000 1.022 192 Q CA -0.172 55.443 55.803 -0.313 0.000 0.773 192 Q CB 1.441 29.938 28.738 -0.401 0.000 1.251 192 Q HN 0.183 nan 8.270 nan 0.000 0.457 193 T N 4.801 119.152 114.554 -0.337 0.000 2.779 193 T HA 0.223 4.572 4.350 -0.001 0.000 0.296 193 T C -0.805 173.727 174.700 -0.280 0.000 0.938 193 T CA 0.238 62.211 62.100 -0.212 0.000 1.119 193 T CB 0.029 68.848 68.868 -0.082 0.000 0.891 193 T HN 0.373 nan 8.240 nan 0.000 0.526 194 Y N 3.365 123.745 120.300 0.132 0.000 2.717 194 Y HA 0.407 4.956 4.550 -0.001 0.000 0.329 194 Y C 0.660 176.684 175.900 0.207 0.000 1.017 194 Y CA -1.067 57.175 58.100 0.237 0.000 1.275 194 Y CB -0.218 38.430 38.460 0.313 0.000 1.109 194 Y HN 0.527 nan 8.280 nan 0.000 0.511 195 I N 1.810 122.518 120.570 0.230 0.000 2.638 195 I HA 0.035 4.205 4.170 -0.001 0.000 0.286 195 I C 0.265 176.325 176.117 -0.094 0.000 1.088 195 I CA -0.267 61.072 61.300 0.066 0.000 1.397 195 I CB 0.808 38.820 38.000 0.021 0.000 1.414 195 I HN 0.544 nan 8.210 nan 0.000 0.566 196 c N 6.152 124.582 118.600 -0.282 0.000 2.621 196 c HA 0.354 4.924 4.570 -0.001 0.000 0.272 196 c C -0.062 173.776 174.090 -0.421 0.000 1.119 196 c CA -0.953 54.984 56.329 -0.653 0.000 1.593 196 c CB -1.825 40.298 42.510 -0.645 0.000 1.749 196 c HN 0.691 nan 8.230 nan 0.000 0.420 197 N N 3.026 121.518 118.700 -0.346 0.000 2.410 197 N HA 0.188 4.928 4.740 -0.001 0.000 0.281 197 N C -0.211 175.177 175.510 -0.204 0.000 1.241 197 N CA 0.234 53.159 53.050 -0.208 0.000 0.998 197 N CB 0.620 39.027 38.487 -0.132 0.000 1.376 197 N HN 0.491 nan 8.380 nan 0.000 0.490 198 V N 2.150 121.953 119.914 -0.184 0.000 2.509 198 V HA 0.365 4.484 4.120 -0.001 0.000 0.284 198 V C 0.223 176.249 176.094 -0.114 0.000 1.047 198 V CA -0.632 61.574 62.300 -0.157 0.000 0.952 198 V CB 1.350 33.075 31.823 -0.164 0.000 0.988 198 V HN 0.583 nan 8.190 nan 0.000 0.469 199 N N 2.295 120.936 118.700 -0.100 0.000 2.533 199 N HA 0.222 4.962 4.740 -0.001 0.000 0.289 199 N C -1.251 174.230 175.510 -0.048 0.000 1.103 199 N CA -0.451 52.558 53.050 -0.069 0.000 0.877 199 N CB 1.252 39.699 38.487 -0.066 0.000 1.419 199 N HN 0.850 nan 8.380 nan 0.000 0.517 200 H N 4.071 123.051 119.070 -0.150 0.000 2.632 200 H HA 0.240 4.796 4.556 -0.001 0.000 0.258 200 H C 0.430 175.702 175.328 -0.093 0.000 1.278 200 H CA -0.214 55.737 56.048 -0.161 0.000 1.352 200 H CB 0.795 30.433 29.762 -0.207 0.000 1.418 200 H HN 0.522 nan 8.280 nan 0.000 0.513 201 K N 2.779 123.012 120.400 -0.278 0.000 2.063 201 K HA -0.095 4.225 4.320 -0.001 0.000 0.208 201 K C -1.005 175.433 176.600 -0.271 0.000 1.048 201 K CA 1.217 57.374 56.287 -0.216 0.000 0.928 201 K CB -0.719 31.688 32.500 -0.156 0.000 0.713 201 K HN 0.439 nan 8.250 nan 0.000 0.442 202 P HA -0.152 nan 4.420 nan 0.000 0.220 202 P C 0.769 177.976 177.300 -0.155 0.000 1.144 202 P CA 1.479 64.389 63.100 -0.316 0.000 0.800 202 P CB 0.077 31.532 31.700 -0.408 0.000 0.772 203 S N -3.424 112.202 115.700 -0.123 0.000 2.846 203 S HA 0.192 4.661 4.470 -0.001 0.000 0.249 203 S C 0.516 175.144 174.600 0.046 0.000 1.028 203 S CA -0.470 57.773 58.200 0.073 0.000 1.043 203 S CB -0.829 62.529 63.200 0.263 0.000 0.990 203 S HN -0.090 nan 8.310 nan 0.000 0.564 204 N N 0.963 119.653 118.700 -0.016 0.000 2.713 204 N HA -0.125 4.614 4.740 -0.001 0.000 0.251 204 N C -0.807 174.706 175.510 0.005 0.000 1.117 204 N CA 1.542 54.584 53.050 -0.014 0.000 0.770 204 N CB -2.119 36.364 38.487 -0.006 0.000 1.137 204 N HN 0.595 nan 8.380 nan 0.000 0.566 205 T N 1.236 115.812 114.554 0.036 0.000 2.737 205 T HA 0.236 4.585 4.350 -0.001 0.000 0.296 205 T C 0.643 175.341 174.700 -0.004 0.000 0.922 205 T CA -0.031 62.086 62.100 0.029 0.000 1.079 205 T CB 1.533 70.437 68.868 0.059 0.000 0.892 205 T HN 0.094 nan 8.240 nan 0.000 0.514 206 K N 3.395 123.781 120.400 -0.023 0.000 2.413 206 K HA 0.620 4.940 4.320 -0.001 0.000 0.257 206 K C -1.508 175.062 176.600 -0.050 0.000 0.946 206 K CA -0.613 55.650 56.287 -0.040 0.000 0.823 206 K CB 1.171 33.649 32.500 -0.037 0.000 1.109 206 K HN 0.338 nan 8.250 nan 0.000 0.427 207 V N 3.243 123.115 119.914 -0.070 0.000 2.709 207 V HA 0.312 4.432 4.120 -0.001 0.000 0.308 207 V C -1.421 174.617 176.094 -0.094 0.000 1.062 207 V CA -0.885 61.368 62.300 -0.078 0.000 0.901 207 V CB 2.185 33.951 31.823 -0.095 0.000 1.003 207 V HN 0.793 nan 8.190 nan 0.000 0.425 208 D N 3.117 123.470 120.400 -0.079 0.000 2.454 208 D HA 0.523 5.162 4.640 -0.001 0.000 0.247 208 D C -0.372 175.885 176.300 -0.072 0.000 1.129 208 D CA -0.459 53.490 54.000 -0.086 0.000 0.877 208 D CB 1.613 42.376 40.800 -0.062 0.000 1.082 208 D HN 0.304 nan 8.370 nan 0.000 0.537 209 K N 1.208 121.551 120.400 -0.095 0.000 2.132 209 K HA 0.550 4.869 4.320 -0.001 0.000 0.241 209 K C -0.718 175.869 176.600 -0.020 0.000 1.000 209 K CA -0.735 55.519 56.287 -0.055 0.000 0.911 209 K CB 1.016 33.478 32.500 -0.064 0.000 1.093 209 K HN 0.128 nan 8.250 nan 0.000 0.460 210 K N 0.878 121.297 120.400 0.032 0.000 2.426 210 K HA 0.606 4.926 4.320 -0.001 0.000 0.254 210 K C -1.617 175.059 176.600 0.126 0.000 0.936 210 K CA -0.746 55.593 56.287 0.086 0.000 0.801 210 K CB 1.593 34.137 32.500 0.073 0.000 1.139 210 K HN 0.642 nan 8.250 nan 0.000 0.424 211 A N 4.225 127.168 122.820 0.204 0.000 2.260 211 A HA 0.271 4.591 4.320 -0.001 0.000 0.312 211 A C -0.728 176.971 177.584 0.191 0.000 1.321 211 A CA -0.369 51.791 52.037 0.205 0.000 0.928 211 A CB 0.363 19.525 19.000 0.269 0.000 1.158 211 A HN 0.832 nan 8.150 nan 0.000 0.542 212 E N 3.899 124.180 120.200 0.135 0.000 2.266 212 E HA 0.574 4.923 4.350 -0.001 0.000 0.268 212 E C -2.805 173.847 176.600 0.086 0.000 0.879 212 E CA -2.122 54.347 56.400 0.116 0.000 0.762 212 E CB 1.847 31.605 29.700 0.096 0.000 1.199 212 E HN 0.377 nan 8.360 nan 0.000 0.422 213 P HA -0.002 nan 4.420 nan 0.000 0.267 213 P C -1.006 176.322 177.300 0.047 0.000 1.200 213 P CA 0.068 63.201 63.100 0.055 0.000 0.772 213 P CB 0.455 32.185 31.700 0.051 0.000 0.855 214 K N 1.354 121.777 120.400 0.039 0.000 2.185 214 K HA 0.514 4.834 4.320 -0.001 0.000 0.271 214 K C -0.572 176.045 176.600 0.028 0.000 1.013 214 K CA -0.270 56.036 56.287 0.033 0.000 0.943 214 K CB 0.342 32.859 32.500 0.028 0.000 0.998 214 K HN 0.389 nan 8.250 nan 0.000 0.468 215 S N 2.906 118.621 115.700 0.025 0.000 2.570 215 S HA 0.229 4.699 4.470 -0.001 0.000 0.286 215 S C -1.195 173.416 174.600 0.019 0.000 1.143 215 S CA -0.178 58.035 58.200 0.021 0.000 0.921 215 S CB 0.158 63.372 63.200 0.023 0.000 1.108 215 S HN 1.121 nan 8.310 nan 0.000 0.456 216 C N 0.000 119.309 119.300 0.015 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 216 C CA 0.000 59.026 59.018 0.013 0.000 1.963 216 C CB 0.000 27.748 27.740 0.013 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568