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 3dvg_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNVK TGLIHWVRQA PGKGLEWVAY DATA SEQUENCE ITPYYGSTSY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcAREY DATA SEQUENCE YRWYTAIDYW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP K 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.538 176.600 -0.103 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 V N 3.695 123.448 119.914 -0.270 0.000 2.546 2 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 2 V C 0.017 175.940 176.094 -0.284 0.000 1.050 2 V CA -0.013 62.027 62.300 -0.434 0.000 0.981 2 V CB 1.410 32.483 31.823 -1.251 0.000 0.990 2 V HN 0.594 nan 8.190 nan 0.000 0.474 3 Q N 3.270 123.018 119.800 -0.088 0.000 2.345 3 Q HA 0.591 4.930 4.340 -0.000 0.000 0.275 3 Q C -1.998 174.042 176.000 0.066 0.000 1.063 3 Q CA -0.853 54.950 55.803 0.000 0.000 0.819 3 Q CB 2.732 31.480 28.738 0.016 0.000 1.356 3 Q HN 0.518 nan 8.270 nan 0.000 0.418 4 L N 2.086 123.355 121.223 0.078 0.000 2.372 4 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 4 L C -0.968 175.941 176.870 0.065 0.000 0.988 4 L CA -0.480 54.403 54.840 0.071 0.000 0.833 4 L CB 2.095 44.195 42.059 0.069 0.000 1.236 4 L HN 0.328 nan 8.230 nan 0.000 0.410 5 V N 3.803 123.741 119.914 0.041 0.000 2.349 5 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 5 V C -0.175 175.956 176.094 0.061 0.000 1.014 5 V CA -0.745 61.589 62.300 0.055 0.000 0.826 5 V CB 1.447 33.297 31.823 0.044 0.000 1.009 5 V HN 0.735 nan 8.190 nan 0.000 0.431 6 E N 4.006 124.266 120.200 0.099 0.000 2.277 6 E HA 0.726 5.076 4.350 -0.000 0.000 0.274 6 E C -0.371 176.318 176.600 0.148 0.000 1.022 6 E CA -0.420 56.081 56.400 0.169 0.000 0.853 6 E CB 2.179 32.043 29.700 0.273 0.000 1.086 6 E HN 0.598 nan 8.360 nan 0.000 0.397 7 S N -0.598 115.196 115.700 0.158 0.000 2.625 7 S HA 0.688 5.158 4.470 -0.000 0.000 0.271 7 S C 0.515 175.159 174.600 0.073 0.000 1.161 7 S CA -0.268 57.990 58.200 0.096 0.000 0.820 7 S CB 1.369 64.612 63.200 0.071 0.000 1.137 7 S HN 1.153 nan 8.310 nan 0.000 0.470 8 G N -0.419 108.399 108.800 0.029 0.000 2.201 8 G HA2 0.062 4.021 3.960 -0.000 0.000 0.212 8 G HA3 0.062 4.021 3.960 -0.000 0.000 0.212 8 G C 0.720 175.591 174.900 -0.048 0.000 0.994 8 G CA 0.124 45.218 45.100 -0.010 0.000 0.644 8 G HN 1.578 nan 8.290 nan 0.000 0.508 9 G N -0.307 108.473 108.800 -0.033 0.000 2.699 9 G HA2 0.689 4.649 3.960 -0.000 0.000 0.246 9 G HA3 0.689 4.649 3.960 -0.000 0.000 0.246 9 G C 0.793 175.670 174.900 -0.039 0.000 1.219 9 G CA 1.333 46.405 45.100 -0.047 0.000 0.866 9 G HN 1.809 nan 8.290 nan 0.000 0.572 10 G N -1.167 107.611 108.800 -0.036 0.000 2.403 10 G HA2 0.252 4.212 3.960 -0.000 0.000 0.223 10 G HA3 0.252 4.212 3.960 -0.000 0.000 0.223 10 G C -1.450 173.441 174.900 -0.015 0.000 1.287 10 G CA -0.603 44.480 45.100 -0.028 0.000 0.982 10 G HN 0.938 nan 8.290 nan 0.000 0.471 11 L N 1.295 122.518 121.223 0.000 0.000 2.296 11 L HA 0.750 5.090 4.340 -0.000 0.000 0.286 11 L C -0.088 176.811 176.870 0.047 0.000 1.023 11 L CA -0.867 53.998 54.840 0.042 0.000 0.812 11 L CB 1.131 43.233 42.059 0.071 0.000 1.223 11 L HN 0.888 nan 8.230 nan 0.000 0.421 12 V N 1.540 121.493 119.914 0.065 0.000 2.925 12 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 12 V C -0.493 175.644 176.094 0.072 0.000 1.104 12 V CA -1.125 61.203 62.300 0.047 0.000 0.954 12 V CB 1.810 33.638 31.823 0.009 0.000 1.022 12 V HN 0.668 nan 8.190 nan 0.000 0.427 13 Q N 1.634 121.464 119.800 0.050 0.000 2.394 13 Q HA 0.342 4.681 4.340 -0.000 0.000 0.248 13 Q C -2.486 173.538 176.000 0.039 0.000 0.992 13 Q CA -1.508 54.321 55.803 0.044 0.000 0.888 13 Q CB 0.656 29.409 28.738 0.025 0.000 1.257 13 Q HN 0.547 nan 8.270 nan 0.000 0.462 14 P HA -0.032 nan 4.420 nan 0.000 0.262 14 P C 0.625 177.939 177.300 0.023 0.000 1.182 14 P CA 1.167 64.289 63.100 0.035 0.000 0.761 14 P CB 0.322 32.039 31.700 0.029 0.000 0.795 15 G N 1.830 110.645 108.800 0.025 0.000 2.284 15 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.230 15 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.230 15 G C 0.669 175.572 174.900 0.005 0.000 1.021 15 G CA -0.126 44.982 45.100 0.015 0.000 0.619 15 G HN 0.878 nan 8.290 nan 0.000 0.510 16 G N 0.112 108.914 108.800 0.003 0.000 2.653 16 G HA2 0.647 4.607 3.960 -0.000 0.000 0.265 16 G HA3 0.647 4.607 3.960 -0.000 0.000 0.265 16 G C 0.381 175.261 174.900 -0.034 0.000 1.237 16 G CA 1.142 46.233 45.100 -0.014 0.000 0.946 16 G HN 1.739 nan 8.290 nan 0.000 0.522 17 S N -1.589 114.075 115.700 -0.060 0.000 2.634 17 S HA 0.819 5.288 4.470 -0.000 0.000 0.296 17 S C -0.936 173.585 174.600 -0.132 0.000 1.104 17 S CA -0.843 57.293 58.200 -0.107 0.000 0.920 17 S CB 2.057 65.193 63.200 -0.106 0.000 1.111 17 S HN 0.672 nan 8.310 nan 0.000 0.493 18 L N 0.436 121.538 121.223 -0.201 0.000 2.556 18 L HA 0.571 4.911 4.340 -0.000 0.000 0.257 18 L C -1.039 175.671 176.870 -0.267 0.000 0.955 18 L CA -0.580 54.136 54.840 -0.206 0.000 0.850 18 L CB 2.427 44.361 42.059 -0.209 0.000 1.398 18 L HN 0.883 nan 8.230 nan 0.000 0.412 19 R N 2.901 123.280 120.500 -0.202 0.000 2.343 19 R HA 0.578 4.918 4.340 -0.000 0.000 0.320 19 R C -1.534 174.674 176.300 -0.152 0.000 0.956 19 R CA -0.745 55.243 56.100 -0.187 0.000 0.836 19 R CB 1.240 31.468 30.300 -0.120 0.000 1.151 19 R HN 0.347 nan 8.270 nan 0.000 0.450 20 L N 2.277 123.361 121.223 -0.233 0.000 2.325 20 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 20 L C -0.144 176.789 176.870 0.105 0.000 1.054 20 L CA 0.242 54.974 54.840 -0.181 0.000 0.804 20 L CB 1.903 43.602 42.059 -0.600 0.000 1.200 20 L HN 0.591 nan 8.230 nan 0.000 0.436 21 S N 1.024 116.855 115.700 0.218 0.000 2.537 21 S HA 0.534 5.004 4.470 -0.000 0.000 0.301 21 S C -0.938 173.812 174.600 0.249 0.000 1.092 21 S CA -0.540 57.792 58.200 0.220 0.000 1.048 21 S CB 1.502 64.808 63.200 0.176 0.000 1.053 21 S HN 0.710 nan 8.310 nan 0.000 0.501 22 c N 3.741 122.378 118.600 0.062 0.000 2.654 22 c HA 0.757 5.327 4.570 -0.000 0.000 0.315 22 c C 0.185 174.202 174.090 -0.121 0.000 1.054 22 c CA -0.632 55.678 56.329 -0.033 0.000 1.419 22 c CB -1.512 40.851 42.510 -0.245 0.000 1.889 22 c HN 0.931 nan 8.230 nan 0.000 0.447 23 A N 4.472 127.251 122.820 -0.069 0.000 2.354 23 A HA 0.728 5.048 4.320 -0.000 0.000 0.281 23 A C 0.443 177.988 177.584 -0.065 0.000 1.174 23 A CA 0.292 52.283 52.037 -0.077 0.000 0.828 23 A CB 0.363 19.341 19.000 -0.037 0.000 1.099 23 A HN 1.671 nan 8.150 nan 0.000 0.516 24 A N 2.705 125.459 122.820 -0.110 0.000 2.312 24 A HA 0.835 5.155 4.320 -0.000 0.000 0.328 24 A C 0.326 177.825 177.584 -0.142 0.000 1.158 24 A CA 0.124 52.096 52.037 -0.108 0.000 0.821 24 A CB 0.777 19.632 19.000 -0.242 0.000 1.170 24 A HN 1.937 nan 8.150 nan 0.000 0.490 25 S N -0.288 115.378 115.700 -0.057 0.000 2.607 25 S HA 0.728 5.198 4.470 -0.000 0.000 0.273 25 S C 0.477 175.100 174.600 0.038 0.000 1.148 25 S CA 0.069 58.237 58.200 -0.054 0.000 0.833 25 S CB 1.188 64.370 63.200 -0.030 0.000 1.130 25 S HN 2.615 nan 8.310 nan 0.000 0.470 26 G N 0.108 108.915 108.800 0.011 0.000 2.179 26 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.260 26 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.260 26 G C -0.154 174.831 174.900 0.141 0.000 0.977 26 G CA 0.812 45.939 45.100 0.044 0.000 0.641 26 G HN 2.151 nan 8.290 nan 0.000 0.533 27 F N -1.718 118.163 119.950 -0.115 0.000 2.799 27 F HA 0.668 5.195 4.527 -0.000 0.000 0.316 27 F C -1.472 174.284 175.800 -0.073 0.000 1.155 27 F CA -1.715 56.220 58.000 -0.109 0.000 0.916 27 F CB 0.591 39.496 39.000 -0.158 0.000 1.294 27 F HN 0.023 nan 8.300 nan 0.000 0.447 28 N N 1.704 120.235 118.700 -0.282 0.000 2.422 28 N HA 0.336 5.076 4.740 -0.000 0.000 0.266 28 N C 0.939 176.260 175.510 -0.315 0.000 1.007 28 N CA -0.066 52.782 53.050 -0.338 0.000 0.941 28 N CB 2.084 40.511 38.487 -0.099 0.000 1.115 28 N HN 0.916 nan 8.380 nan 0.000 0.492 29 V N 2.824 122.481 119.914 -0.429 0.000 2.720 29 V HA -0.149 3.971 4.120 -0.000 0.000 0.256 29 V C 1.778 177.912 176.094 0.067 0.000 1.082 29 V CA 1.679 63.893 62.300 -0.144 0.000 1.101 29 V CB -0.736 30.995 31.823 -0.153 0.000 0.693 29 V HN 0.764 nan 8.190 nan 0.000 0.479 30 K N 1.932 122.358 120.400 0.043 0.000 2.525 30 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 30 K C 1.504 178.159 176.600 0.091 0.000 1.029 30 K CA 1.211 57.563 56.287 0.109 0.000 1.029 30 K CB -0.578 32.008 32.500 0.143 0.000 0.814 30 K HN 0.640 nan 8.250 nan 0.000 0.503 31 T N -2.871 111.760 114.554 0.128 0.000 3.144 31 T HA 0.363 4.713 4.350 -0.000 0.000 0.249 31 T C 0.711 175.567 174.700 0.259 0.000 1.089 31 T CA -0.127 62.067 62.100 0.158 0.000 0.989 31 T CB 0.616 69.616 68.868 0.220 0.000 0.992 31 T HN 0.364 nan 8.240 nan 0.000 0.540 32 G N 0.661 109.609 108.800 0.247 0.000 2.510 32 G HA2 0.545 4.505 3.960 -0.000 0.000 0.277 32 G HA3 0.545 4.505 3.960 -0.000 0.000 0.277 32 G C -2.153 172.870 174.900 0.205 0.000 1.223 32 G CA -1.021 44.231 45.100 0.253 0.000 0.887 32 G HN 0.271 nan 8.290 nan 0.000 0.485 33 L N 0.128 121.466 121.223 0.192 0.000 2.319 33 L HA 0.729 5.069 4.340 -0.000 0.000 0.267 33 L C -0.245 176.731 176.870 0.176 0.000 1.011 33 L CA -0.695 54.230 54.840 0.141 0.000 0.818 33 L CB 2.149 44.215 42.059 0.011 0.000 1.316 33 L HN 0.398 nan 8.230 nan 0.000 0.432 34 I N 0.513 121.151 120.570 0.112 0.000 2.465 34 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 34 I C -1.053 175.071 176.117 0.012 0.000 1.014 34 I CA -0.613 60.736 61.300 0.083 0.000 1.093 34 I CB 1.847 39.855 38.000 0.014 0.000 1.267 34 I HN 0.596 nan 8.210 nan 0.000 0.431 35 H N 3.608 122.647 119.070 -0.051 0.000 2.569 35 H HA 0.420 4.976 4.556 -0.000 0.000 0.357 35 H C -1.440 173.799 175.328 -0.149 0.000 1.153 35 H CA -0.251 55.833 56.048 0.061 0.000 1.193 35 H CB 1.587 31.426 29.762 0.129 0.000 1.602 35 H HN 0.407 nan 8.280 nan 0.000 0.523 36 W N 1.936 123.318 121.300 0.138 0.000 2.520 36 W HA 0.619 5.279 4.660 -0.001 0.000 0.323 36 W C -0.948 175.630 176.519 0.097 0.000 1.062 36 W CA -0.542 56.882 57.345 0.132 0.000 1.215 36 W CB 1.507 31.052 29.460 0.140 0.000 1.340 36 W HN 0.214 nan 8.180 nan 0.000 0.516 37 V N 3.903 124.091 119.914 0.456 0.000 2.733 37 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 37 V C -0.348 175.991 176.094 0.409 0.000 1.084 37 V CA -1.312 61.218 62.300 0.383 0.000 0.905 37 V CB 1.815 33.879 31.823 0.403 0.000 1.010 37 V HN 0.615 nan 8.190 nan 0.000 0.424 38 R N 3.185 123.785 120.500 0.167 0.000 2.873 38 R HA 0.870 5.210 4.340 -0.000 0.000 0.264 38 R C -1.015 175.309 176.300 0.040 0.000 1.026 38 R CA -0.938 55.084 56.100 -0.131 0.000 1.002 38 R CB 2.390 32.194 30.300 -0.827 0.000 1.174 38 R HN 0.641 nan 8.270 nan 0.000 0.488 39 Q N 1.527 121.328 119.800 0.001 0.000 2.374 39 Q HA 0.410 4.749 4.340 -0.000 0.000 0.250 39 Q C -1.476 174.543 176.000 0.032 0.000 0.918 39 Q CA -0.481 55.375 55.803 0.088 0.000 0.778 39 Q CB 2.094 30.971 28.738 0.231 0.000 1.328 39 Q HN 0.867 nan 8.270 nan 0.000 0.445 40 A N 5.014 127.852 122.820 0.029 0.000 2.498 40 A HA 0.413 4.733 4.320 -0.000 0.000 0.239 40 A C -2.154 175.467 177.584 0.062 0.000 1.068 40 A CA -0.900 51.164 52.037 0.045 0.000 0.766 40 A CB -0.226 18.805 19.000 0.051 0.000 1.003 40 A HN 0.604 nan 8.150 nan 0.000 0.497 41 P HA 0.116 nan 4.420 nan 0.000 0.260 41 P C 0.846 178.190 177.300 0.073 0.000 1.185 41 P CA 1.689 64.834 63.100 0.074 0.000 0.763 41 P CB 0.333 32.087 31.700 0.090 0.000 0.776 42 G N 1.878 110.718 108.800 0.067 0.000 2.148 42 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 42 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 42 G C 0.092 175.024 174.900 0.054 0.000 0.981 42 G CA 0.037 45.173 45.100 0.060 0.000 0.670 42 G HN 0.576 nan 8.290 nan 0.000 0.528 43 K N -0.375 120.059 120.400 0.057 0.000 2.372 43 K HA 0.714 5.034 4.320 -0.000 0.000 0.251 43 K C 0.784 177.418 176.600 0.057 0.000 1.055 43 K CA -0.270 56.048 56.287 0.053 0.000 0.879 43 K CB 0.902 33.434 32.500 0.054 0.000 1.384 43 K HN 0.387 nan 8.250 nan 0.000 0.465 44 G N 0.304 109.138 108.800 0.056 0.000 2.616 44 G HA2 0.375 4.335 3.960 -0.000 0.000 0.268 44 G HA3 0.375 4.335 3.960 -0.000 0.000 0.268 44 G C -0.111 174.840 174.900 0.086 0.000 1.213 44 G CA -0.684 44.452 45.100 0.060 0.000 0.926 44 G HN 0.315 nan 8.290 nan 0.000 0.523 45 L N -0.067 121.214 121.223 0.098 0.000 2.426 45 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 45 L C 0.616 177.588 176.870 0.171 0.000 1.169 45 L CA 0.254 55.187 54.840 0.156 0.000 0.836 45 L CB 0.788 42.950 42.059 0.172 0.000 1.112 45 L HN 0.506 nan 8.230 nan 0.000 0.465 46 E N 2.378 122.696 120.200 0.196 0.000 2.244 46 E HA 0.105 4.454 4.350 -0.000 0.000 0.260 46 E C -1.489 175.278 176.600 0.279 0.000 0.884 46 E CA -0.792 55.732 56.400 0.206 0.000 0.777 46 E CB 1.207 30.982 29.700 0.125 0.000 1.197 46 E HN 0.473 nan 8.360 nan 0.000 0.416 47 W N 5.378 126.775 121.300 0.163 0.000 2.210 47 W HA 0.108 4.768 4.660 -0.001 0.000 0.330 47 W C -0.206 176.431 176.519 0.198 0.000 1.334 47 W CA 0.144 57.609 57.345 0.199 0.000 1.227 47 W CB 0.848 30.426 29.460 0.197 0.000 1.178 47 W HN 0.363 nan 8.180 nan 0.000 0.560 48 V N 4.360 123.931 119.914 -0.572 0.000 2.840 48 V HA 0.519 4.639 4.120 -0.000 0.000 0.234 48 V C 0.677 176.144 176.094 -1.046 0.000 1.159 48 V CA 0.856 62.859 62.300 -0.495 0.000 1.194 48 V CB -0.497 31.321 31.823 -0.009 0.000 0.971 48 V HN 0.740 nan 8.190 nan 0.000 0.494 49 A N -0.379 121.712 122.820 -1.215 0.000 2.601 49 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 49 A C -1.945 175.482 177.584 -0.261 0.000 1.075 49 A CA -0.393 51.126 52.037 -0.863 0.000 0.671 49 A CB 1.382 20.157 19.000 -0.374 0.000 1.277 49 A HN 0.679 nan 8.150 nan 0.000 0.417 50 Y N -0.886 119.348 120.300 -0.109 0.000 2.562 50 Y HA 0.852 5.402 4.550 -0.000 0.000 0.345 50 Y C -1.214 174.614 175.900 -0.120 0.000 1.045 50 Y CA -1.605 56.410 58.100 -0.140 0.000 1.028 50 Y CB 1.130 39.360 38.460 -0.384 0.000 1.297 50 Y HN 0.925 nan 8.280 nan 0.000 0.463 51 I N 1.993 122.696 120.570 0.222 0.000 2.689 51 I HA 0.552 4.722 4.170 -0.000 0.000 0.299 51 I C -0.944 175.325 176.117 0.253 0.000 1.059 51 I CA -0.657 60.765 61.300 0.203 0.000 1.055 51 I CB 2.481 40.559 38.000 0.130 0.000 1.243 51 I HN 0.940 nan 8.210 nan 0.000 0.425 52 T N 7.059 121.770 114.554 0.262 0.000 3.029 52 T HA 0.449 4.799 4.350 -0.000 0.000 0.346 52 T C -1.966 172.860 174.700 0.210 0.000 1.211 52 T CA -1.909 60.334 62.100 0.237 0.000 1.009 52 T CB 0.856 69.897 68.868 0.288 0.000 1.084 52 T HN 0.395 nan 8.240 nan 0.000 0.536 53 P HA -0.146 nan 4.420 nan 0.000 0.217 53 P C 0.815 178.174 177.300 0.099 0.000 1.151 53 P CA 0.983 64.155 63.100 0.120 0.000 0.849 53 P CB -0.063 31.694 31.700 0.095 0.000 0.787 54 Y N -1.816 118.470 120.300 -0.023 0.000 2.224 54 Y HA -0.222 4.328 4.550 -0.000 0.000 0.289 54 Y C 1.909 177.685 175.900 -0.205 0.000 1.146 54 Y CA 1.642 59.645 58.100 -0.161 0.000 1.182 54 Y CB -0.428 37.856 38.460 -0.295 0.000 0.983 54 Y HN -0.025 nan 8.280 nan 0.000 0.524 55 Y N -1.752 118.583 120.300 0.059 0.000 2.500 55 Y HA 0.248 4.797 4.550 -0.000 0.000 0.284 55 Y C 2.049 177.946 175.900 -0.004 0.000 1.118 55 Y CA 0.389 58.484 58.100 -0.009 0.000 1.241 55 Y CB 0.521 39.039 38.460 0.098 0.000 1.171 55 Y HN 0.102 nan 8.280 nan 0.000 0.540 56 G N -0.008 108.906 108.800 0.190 0.000 2.176 56 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 56 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 56 G C 0.172 175.156 174.900 0.140 0.000 0.986 56 G CA 0.140 45.320 45.100 0.133 0.000 0.643 56 G HN 0.182 nan 8.290 nan 0.000 0.522 57 S N 1.090 116.896 115.700 0.176 0.000 2.564 57 S HA 0.609 5.079 4.470 -0.000 0.000 0.278 57 S C 0.732 175.394 174.600 0.105 0.000 1.333 57 S CA 0.826 59.108 58.200 0.136 0.000 1.048 57 S CB 0.977 64.264 63.200 0.145 0.000 0.900 57 S HN 1.238 nan 8.310 nan 0.000 0.505 58 T N -0.086 114.475 114.554 0.012 0.000 2.916 58 T HA 0.794 5.144 4.350 -0.000 0.000 0.292 58 T C -0.546 173.938 174.700 -0.360 0.000 1.064 58 T CA -0.834 61.154 62.100 -0.187 0.000 1.011 58 T CB 1.788 70.571 68.868 -0.142 0.000 1.152 58 T HN 0.441 nan 8.240 nan 0.000 0.510 59 S N -0.077 115.171 115.700 -0.753 0.000 2.537 59 S HA 0.681 5.151 4.470 -0.000 0.000 0.270 59 S C -2.248 172.023 174.600 -0.548 0.000 1.142 59 S CA -0.756 57.116 58.200 -0.547 0.000 0.870 59 S CB 0.956 63.689 63.200 -0.778 0.000 1.112 59 S HN 0.709 nan 8.310 nan 0.000 0.466 60 Y N 1.197 121.504 120.300 0.012 0.000 2.492 60 Y HA 0.677 5.227 4.550 -0.000 0.000 0.346 60 Y C 0.501 176.433 175.900 0.053 0.000 0.997 60 Y CA -0.690 57.354 58.100 -0.094 0.000 1.025 60 Y CB 1.941 40.359 38.460 -0.070 0.000 1.263 60 Y HN 0.902 nan 8.280 nan 0.000 0.454 61 A N 1.425 124.276 122.820 0.051 0.000 2.466 61 A HA 0.089 4.409 4.320 -0.000 0.000 0.238 61 A C 0.621 178.274 177.584 0.115 0.000 1.074 61 A CA 0.110 52.271 52.037 0.207 0.000 0.774 61 A CB 0.111 19.175 19.000 0.108 0.000 1.015 61 A HN 0.974 nan 8.150 nan 0.000 0.498 62 D N 0.476 120.948 120.400 0.119 0.000 2.123 62 D HA -0.150 4.489 4.640 -0.000 0.000 0.196 62 D C 2.183 178.477 176.300 -0.011 0.000 0.992 62 D CA 2.333 56.366 54.000 0.055 0.000 0.833 62 D CB -0.043 40.794 40.800 0.062 0.000 0.954 62 D HN 0.653 nan 8.370 nan 0.000 0.455 63 S N -0.954 114.731 115.700 -0.025 0.000 2.595 63 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 63 S C 1.397 175.879 174.600 -0.195 0.000 0.974 63 S CA 0.239 58.393 58.200 -0.076 0.000 0.942 63 S CB 0.403 63.573 63.200 -0.051 0.000 0.766 63 S HN 0.121 nan 8.310 nan 0.000 0.536 64 V N -0.394 119.374 119.914 -0.242 0.000 3.264 64 V HA 0.219 4.339 4.120 -0.000 0.000 0.262 64 V C 2.016 177.917 176.094 -0.322 0.000 1.616 64 V CA 0.147 62.149 62.300 -0.497 0.000 1.033 64 V CB 0.245 31.692 31.823 -0.627 0.000 0.865 64 V HN 0.351 nan 8.190 nan 0.000 0.420 65 K N 1.162 121.454 120.400 -0.182 0.000 2.052 65 K HA -0.230 4.090 4.320 -0.000 0.000 0.215 65 K C 1.704 178.142 176.600 -0.270 0.000 1.053 65 K CA 2.240 58.401 56.287 -0.210 0.000 0.934 65 K CB -0.529 31.922 32.500 -0.083 0.000 0.717 65 K HN 0.519 nan 8.250 nan 0.000 0.450 66 G N 0.281 108.987 108.800 -0.156 0.000 2.848 66 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.208 66 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.208 66 G C 1.027 175.878 174.900 -0.082 0.000 1.152 66 G CA 0.261 45.291 45.100 -0.117 0.000 0.789 66 G HN 0.506 nan 8.290 nan 0.000 0.531 67 R N -1.842 118.629 120.500 -0.048 0.000 2.612 67 R HA 0.310 4.649 4.340 -0.000 0.000 0.260 67 R C -0.137 176.332 176.300 0.282 0.000 0.943 67 R CA -0.458 55.698 56.100 0.094 0.000 1.036 67 R CB 0.271 30.652 30.300 0.135 0.000 1.520 67 R HN 0.243 nan 8.270 nan 0.000 0.563 68 F N 2.013 121.856 119.950 -0.179 0.000 2.458 68 F HA 0.477 5.004 4.527 -0.000 0.000 0.330 68 F C -0.100 175.614 175.800 -0.144 0.000 1.082 68 F CA -1.067 56.859 58.000 -0.123 0.000 0.995 68 F CB 2.463 41.442 39.000 -0.035 0.000 1.170 68 F HN -0.217 nan 8.300 nan 0.000 0.478 69 T N 3.993 118.620 114.554 0.122 0.000 2.963 69 T HA 0.320 4.670 4.350 -0.000 0.000 0.328 69 T C -0.452 174.389 174.700 0.236 0.000 1.048 69 T CA -0.387 61.828 62.100 0.190 0.000 1.033 69 T CB 0.986 69.887 68.868 0.056 0.000 1.010 69 T HN 0.409 nan 8.240 nan 0.000 0.469 70 I N 3.554 124.356 120.570 0.386 0.000 2.581 70 I HA 0.578 4.748 4.170 -0.000 0.000 0.288 70 I C 0.109 176.352 176.117 0.210 0.000 1.047 70 I CA 0.429 61.864 61.300 0.225 0.000 1.374 70 I CB 0.612 38.679 38.000 0.110 0.000 1.423 70 I HN 0.826 nan 8.210 nan 0.000 0.549 71 S N 5.420 121.267 115.700 0.244 0.000 2.587 71 S HA 0.857 5.327 4.470 -0.000 0.000 0.269 71 S C -1.147 173.628 174.600 0.291 0.000 1.154 71 S CA -0.699 57.641 58.200 0.233 0.000 0.824 71 S CB 1.485 64.805 63.200 0.199 0.000 1.118 71 S HN 0.950 nan 8.310 nan 0.000 0.462 72 A N 0.559 123.521 122.820 0.237 0.000 2.475 72 A HA 0.803 5.123 4.320 -0.000 0.000 0.301 72 A C -1.670 176.036 177.584 0.203 0.000 1.059 72 A CA -0.481 51.672 52.037 0.193 0.000 0.710 72 A CB 1.732 20.799 19.000 0.112 0.000 1.288 72 A HN 0.840 nan 8.150 nan 0.000 0.408 73 D N 2.066 122.585 120.400 0.199 0.000 2.454 73 D HA 0.271 4.911 4.640 -0.000 0.000 0.247 73 D C 1.177 177.517 176.300 0.067 0.000 1.129 73 D CA 0.365 54.464 54.000 0.166 0.000 0.877 73 D CB 1.456 42.431 40.800 0.291 0.000 1.082 73 D HN 0.553 nan 8.370 nan 0.000 0.537 74 T N 0.250 114.825 114.554 0.036 0.000 2.788 74 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 74 T C 1.940 176.633 174.700 -0.010 0.000 1.044 74 T CA 1.589 63.690 62.100 0.001 0.000 1.139 74 T CB -0.211 68.659 68.868 0.002 0.000 0.867 74 T HN 0.321 nan 8.240 nan 0.000 0.454 75 S N 1.866 117.569 115.700 0.005 0.000 2.383 75 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 75 S C 2.013 176.610 174.600 -0.004 0.000 1.026 75 S CA 0.762 58.961 58.200 -0.000 0.000 0.981 75 S CB -0.448 62.756 63.200 0.007 0.000 0.818 75 S HN 0.585 nan 8.310 nan 0.000 0.472 76 K N 0.541 120.948 120.400 0.012 0.000 2.400 76 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 76 K C 0.412 176.990 176.600 -0.038 0.000 1.033 76 K CA 0.404 56.696 56.287 0.008 0.000 1.021 76 K CB -0.108 32.429 32.500 0.061 0.000 0.808 76 K HN 0.419 nan 8.250 nan 0.000 0.505 77 N N 1.068 119.731 118.700 -0.062 0.000 2.776 77 N HA -0.124 4.615 4.740 -0.000 0.000 0.249 77 N C -1.557 173.860 175.510 -0.156 0.000 1.111 77 N CA 1.085 54.057 53.050 -0.131 0.000 0.711 77 N CB -1.235 37.151 38.487 -0.169 0.000 1.065 77 N HN 0.083 nan 8.380 nan 0.000 0.556 78 T N -0.565 113.902 114.554 -0.144 0.000 2.885 78 T HA 0.859 5.208 4.350 -0.000 0.000 0.285 78 T C -0.074 174.401 174.700 -0.375 0.000 1.019 78 T CA -0.062 61.874 62.100 -0.273 0.000 1.010 78 T CB 2.039 70.714 68.868 -0.322 0.000 1.022 78 T HN 0.400 nan 8.240 nan 0.000 0.466 79 A N 1.710 124.276 122.820 -0.424 0.000 2.380 79 A HA 0.862 5.182 4.320 -0.000 0.000 0.315 79 A C -1.770 175.639 177.584 -0.291 0.000 1.101 79 A CA -0.794 51.085 52.037 -0.263 0.000 0.771 79 A CB 0.952 19.920 19.000 -0.052 0.000 1.287 79 A HN 0.792 nan 8.150 nan 0.000 0.436 80 Y N -0.143 120.349 120.300 0.320 0.000 2.499 80 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 80 Y C -0.538 175.463 175.900 0.169 0.000 0.987 80 Y CA -0.894 57.356 58.100 0.251 0.000 1.044 80 Y CB 2.202 40.715 38.460 0.088 0.000 1.245 80 Y HN 0.531 nan 8.280 nan 0.000 0.461 81 L N 3.098 124.276 121.223 -0.075 0.000 2.388 81 L HA 0.475 4.814 4.340 -0.000 0.000 0.267 81 L C -0.931 175.681 176.870 -0.429 0.000 0.995 81 L CA -0.708 53.846 54.840 -0.477 0.000 0.864 81 L CB 1.213 42.422 42.059 -1.416 0.000 1.216 81 L HN 0.662 nan 8.230 nan 0.000 0.430 82 Q N 5.203 124.842 119.800 -0.270 0.000 2.337 82 Q HA 0.501 4.841 4.340 -0.000 0.000 0.255 82 Q C -1.346 174.370 176.000 -0.473 0.000 0.997 82 Q CA 0.357 55.984 55.803 -0.293 0.000 0.925 82 Q CB 0.839 29.485 28.738 -0.154 0.000 1.212 82 Q HN 0.650 nan 8.270 nan 0.000 0.436 83 M N 4.299 123.512 119.600 -0.645 0.000 2.072 83 M HA 0.449 4.929 4.480 -0.000 0.000 0.331 83 M C -0.671 175.365 176.300 -0.441 0.000 1.004 83 M CA -0.615 54.084 55.300 -1.003 0.000 0.952 83 M CB 1.130 32.925 32.600 -1.342 0.000 1.511 83 M HN 0.482 nan 8.290 nan 0.000 0.422 84 N N 0.419 118.995 118.700 -0.208 0.000 2.483 84 N HA 0.360 5.100 4.740 -0.000 0.000 0.285 84 N C -0.004 175.536 175.510 0.050 0.000 1.210 84 N CA -0.384 52.630 53.050 -0.061 0.000 0.931 84 N CB 1.717 40.179 38.487 -0.041 0.000 1.220 84 N HN 0.638 nan 8.380 nan 0.000 0.542 85 S N -0.085 115.632 115.700 0.029 0.000 3.559 85 S HA -0.169 4.301 4.470 -0.000 0.000 0.369 85 S C -0.159 174.491 174.600 0.084 0.000 0.987 85 S CA 0.067 58.296 58.200 0.048 0.000 1.187 85 S CB -1.078 62.148 63.200 0.044 0.000 0.914 85 S HN 0.332 nan 8.310 nan 0.000 0.480 86 L N 1.984 123.251 121.223 0.074 0.000 2.453 86 L HA 0.370 4.709 4.340 -0.000 0.000 0.272 86 L C 0.922 177.846 176.870 0.090 0.000 1.182 86 L CA 0.952 55.856 54.840 0.108 0.000 0.858 86 L CB 0.387 42.477 42.059 0.052 0.000 1.120 86 L HN 0.530 nan 8.230 nan 0.000 0.474 87 R N 2.992 123.557 120.500 0.109 0.000 2.807 87 R HA 0.766 5.106 4.340 -0.000 0.000 0.276 87 R C 0.667 177.023 176.300 0.094 0.000 0.979 87 R CA -0.266 55.882 56.100 0.081 0.000 0.928 87 R CB 0.800 31.135 30.300 0.060 0.000 1.191 87 R HN 0.497 nan 8.270 nan 0.000 0.471 88 A N 1.707 124.574 122.820 0.079 0.000 1.929 88 A HA -0.300 4.019 4.320 -0.000 0.000 0.221 88 A C 1.480 179.123 177.584 0.099 0.000 1.211 88 A CA 2.264 54.355 52.037 0.089 0.000 0.657 88 A CB -0.795 18.244 19.000 0.066 0.000 0.827 88 A HN 0.905 nan 8.150 nan 0.000 0.462 89 E N 0.316 120.565 120.200 0.081 0.000 2.472 89 E HA -0.082 4.268 4.350 -0.000 0.000 0.200 89 E C 0.898 177.558 176.600 0.101 0.000 1.046 89 E CA 0.874 57.321 56.400 0.077 0.000 0.871 89 E CB -0.126 29.606 29.700 0.052 0.000 0.806 89 E HN 0.591 nan 8.360 nan 0.000 0.533 90 D N 0.279 120.764 120.400 0.142 0.000 2.347 90 D HA -0.027 4.613 4.640 -0.000 0.000 0.213 90 D C -0.021 176.444 176.300 0.275 0.000 0.985 90 D CA 0.439 54.576 54.000 0.230 0.000 0.879 90 D CB 0.013 40.997 40.800 0.306 0.000 0.919 90 D HN 0.061 nan 8.370 nan 0.000 0.526 91 T N 1.635 116.308 114.554 0.199 0.000 2.822 91 T HA 0.343 4.692 4.350 -0.000 0.000 0.288 91 T C 0.266 175.060 174.700 0.157 0.000 0.991 91 T CA 0.167 62.383 62.100 0.194 0.000 1.176 91 T CB 0.638 69.603 68.868 0.162 0.000 0.951 91 T HN 0.157 nan 8.240 nan 0.000 0.526 92 A N 3.247 126.177 122.820 0.183 0.000 2.515 92 A HA 0.600 4.919 4.320 -0.000 0.000 0.292 92 A C -0.919 176.709 177.584 0.074 0.000 1.065 92 A CA -0.845 51.214 52.037 0.036 0.000 0.641 92 A CB 0.738 19.621 19.000 -0.196 0.000 1.306 92 A HN 0.559 nan 8.150 nan 0.000 0.441 93 V N 0.678 120.573 119.914 -0.031 0.000 2.546 93 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 93 V C -0.968 175.033 176.094 -0.156 0.000 1.050 93 V CA 0.253 62.512 62.300 -0.068 0.000 0.981 93 V CB 0.671 32.375 31.823 -0.198 0.000 0.990 93 V HN 0.656 nan 8.190 nan 0.000 0.474 94 Y N 3.820 124.073 120.300 -0.079 0.000 2.328 94 Y HA 0.551 5.101 4.550 0.000 0.000 0.336 94 Y C -0.379 175.618 175.900 0.160 0.000 0.960 94 Y CA -0.530 57.647 58.100 0.129 0.000 1.134 94 Y CB 1.325 39.897 38.460 0.187 0.000 1.166 94 Y HN 0.533 nan 8.280 nan 0.000 0.464 95 Y N 2.189 122.784 120.300 0.492 0.000 2.387 95 Y HA 0.512 5.062 4.550 -0.001 0.000 0.330 95 Y C 0.534 176.538 175.900 0.174 0.000 1.133 95 Y CA -1.207 57.111 58.100 0.362 0.000 1.152 95 Y CB 1.010 39.731 38.460 0.436 0.000 1.215 95 Y HN 0.665 nan 8.280 nan 0.000 0.466 96 c N 0.630 119.195 118.600 -0.058 0.000 2.349 96 c HA 1.036 5.605 4.570 -0.000 0.000 0.361 96 c C -0.001 173.933 174.090 -0.261 0.000 1.189 96 c CA -0.631 55.377 56.329 -0.534 0.000 2.155 96 c CB 0.556 42.368 42.510 -1.163 0.000 2.336 96 c HN 1.085 nan 8.230 nan 0.000 0.540 97 A N 1.455 124.078 122.820 -0.329 0.000 2.586 97 A HA 0.969 5.289 4.320 -0.000 0.000 0.290 97 A C -1.014 176.463 177.584 -0.178 0.000 1.086 97 A CA -0.844 50.971 52.037 -0.371 0.000 0.665 97 A CB 1.284 19.712 19.000 -0.954 0.000 1.279 97 A HN 1.383 nan 8.150 nan 0.000 0.423 98 R N 0.131 120.543 120.500 -0.146 0.000 2.744 98 R HA 0.684 5.023 4.340 -0.000 0.000 0.279 98 R C -0.843 175.461 176.300 0.006 0.000 0.977 98 R CA -0.311 55.797 56.100 0.013 0.000 0.906 98 R CB 1.383 31.692 30.300 0.015 0.000 1.197 98 R HN 0.868 nan 8.270 nan 0.000 0.463 99 E N 2.631 122.905 120.200 0.123 0.000 2.183 99 E HA 0.299 4.649 4.350 -0.000 0.000 0.271 99 E C -1.541 175.203 176.600 0.239 0.000 0.919 99 E CA -0.959 55.520 56.400 0.133 0.000 0.781 99 E CB 1.757 31.505 29.700 0.080 0.000 1.140 99 E HN 0.717 nan 8.360 nan 0.000 0.402 100 Y N 4.005 124.372 120.300 0.110 0.000 2.409 100 Y HA 0.138 4.688 4.550 -0.000 0.000 0.343 100 Y C 0.564 176.427 175.900 -0.061 0.000 0.973 100 Y CA -1.135 57.007 58.100 0.070 0.000 1.064 100 Y CB 1.106 39.616 38.460 0.084 0.000 1.207 100 Y HN 0.736 nan 8.280 nan 0.000 0.452 101 Y N 3.835 123.788 120.300 -0.578 0.000 2.181 101 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 101 Y C 1.975 177.440 175.900 -0.725 0.000 1.179 101 Y CA 2.055 59.813 58.100 -0.570 0.000 1.179 101 Y CB -0.535 37.593 38.460 -0.553 0.000 0.973 101 Y HN 0.635 nan 8.280 nan 0.000 0.519 102 R N 0.131 119.502 120.500 -1.880 0.000 2.193 102 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 102 R C 0.485 176.124 176.300 -1.101 0.000 1.110 102 R CA 1.672 56.744 56.100 -1.714 0.000 0.988 102 R CB -1.003 28.261 30.300 -1.727 0.000 0.871 102 R HN 0.625 nan 8.270 nan 0.000 0.458 103 W N -0.685 120.464 121.300 -0.252 0.000 3.194 103 W HA 0.292 4.952 4.660 0.000 0.000 0.408 103 W C -0.650 175.932 176.519 0.105 0.000 1.072 103 W CA -0.843 56.508 57.345 0.011 0.000 1.953 103 W CB -0.097 29.366 29.460 0.005 0.000 1.091 103 W HN -0.040 nan 8.180 nan 0.000 0.699 104 Y N 0.599 120.890 120.300 -0.014 0.000 3.108 104 Y HA -0.379 4.171 4.550 -0.000 0.000 0.208 104 Y C 1.289 177.195 175.900 0.011 0.000 1.245 104 Y CA 1.185 59.279 58.100 -0.009 0.000 1.171 104 Y CB -2.119 36.338 38.460 -0.004 0.000 1.331 104 Y HN 0.260 nan 8.280 nan 0.000 0.534 105 T N -3.487 111.119 114.554 0.086 0.000 6.037 105 T HA -0.150 4.199 4.350 -0.000 0.000 0.275 105 T C 0.590 175.298 174.700 0.013 0.000 2.190 105 T CA 0.611 62.730 62.100 0.032 0.000 3.731 105 T CB -1.155 67.728 68.868 0.024 0.000 0.750 105 T HN 1.264 nan 8.240 nan 0.000 0.784 106 A N 1.890 124.762 122.820 0.086 0.000 2.386 106 A HA 0.618 4.937 4.320 -0.000 0.000 0.248 106 A C 0.357 177.946 177.584 0.008 0.000 1.082 106 A CA -0.154 51.914 52.037 0.051 0.000 0.789 106 A CB 0.211 19.266 19.000 0.092 0.000 1.025 106 A HN 0.504 nan 8.150 nan 0.000 0.490 107 I N 2.558 123.095 120.570 -0.055 0.000 2.315 107 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 107 I C 0.069 176.176 176.117 -0.016 0.000 1.006 107 I CA -0.132 61.080 61.300 -0.146 0.000 1.265 107 I CB 1.121 38.900 38.000 -0.369 0.000 1.387 107 I HN 0.900 nan 8.210 nan 0.000 0.475 108 D N 5.087 125.428 120.400 -0.098 0.000 2.422 108 D HA -0.045 4.595 4.640 -0.000 0.000 0.218 108 D C -0.078 176.030 176.300 -0.319 0.000 1.047 108 D CA 0.621 54.458 54.000 -0.270 0.000 0.885 108 D CB 0.160 40.647 40.800 -0.522 0.000 1.035 108 D HN 0.374 nan 8.370 nan 0.000 0.502 109 Y N -0.794 119.491 120.300 -0.025 0.000 2.376 109 Y HA 0.466 5.016 4.550 -0.000 0.000 0.340 109 Y C -0.981 174.962 175.900 0.071 0.000 0.965 109 Y CA -1.099 57.022 58.100 0.036 0.000 1.078 109 Y CB 1.644 40.041 38.460 -0.105 0.000 1.193 109 Y HN -0.224 nan 8.280 nan 0.000 0.452 110 W N 1.201 122.538 121.300 0.061 0.000 2.915 110 W HA 0.662 5.322 4.660 0.001 0.000 0.337 110 W C 0.222 176.798 176.519 0.095 0.000 1.102 110 W CA -1.407 55.959 57.345 0.035 0.000 1.224 110 W CB 1.378 30.789 29.460 -0.081 0.000 1.416 110 W HN 0.679 nan 8.180 nan 0.000 0.503 111 G N 0.977 109.990 108.800 0.354 0.000 2.611 111 G HA2 0.144 4.104 3.960 -0.000 0.000 0.273 111 G HA3 0.144 4.104 3.960 -0.000 0.000 0.273 111 G C 0.417 175.562 174.900 0.409 0.000 1.305 111 G CA -0.230 45.048 45.100 0.297 0.000 1.010 111 G HN 0.432 nan 8.290 nan 0.000 0.509 112 Q N -0.470 119.506 119.800 0.292 0.000 2.389 112 Q HA 0.186 4.525 4.340 -0.000 0.000 0.204 112 Q C 1.276 177.423 176.000 0.246 0.000 0.944 112 Q CA 0.930 56.907 55.803 0.291 0.000 0.908 112 Q CB 0.105 28.941 28.738 0.164 0.000 1.002 112 Q HN 1.169 nan 8.270 nan 0.000 0.493 113 G N 0.512 109.398 108.800 0.143 0.000 2.719 113 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 113 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 113 G C -0.693 174.188 174.900 -0.031 0.000 1.201 113 G CA -0.072 44.940 45.100 -0.147 0.000 0.768 113 G HN 0.109 nan 8.290 nan 0.000 0.629 114 T N 0.456 115.033 114.554 0.039 0.000 2.885 114 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 114 T C -0.196 174.548 174.700 0.074 0.000 1.019 114 T CA -0.506 61.632 62.100 0.063 0.000 1.010 114 T CB 1.284 70.208 68.868 0.093 0.000 1.022 114 T HN 1.462 nan 8.240 nan 0.000 0.466 115 L N 5.760 127.011 121.223 0.045 0.000 2.265 115 L HA 0.671 5.011 4.340 -0.000 0.000 0.288 115 L C -1.015 175.893 176.870 0.062 0.000 1.058 115 L CA -0.149 54.726 54.840 0.058 0.000 0.809 115 L CB 0.904 42.971 42.059 0.013 0.000 1.179 115 L HN 0.437 nan 8.230 nan 0.000 0.429 116 V N 4.173 124.167 119.914 0.133 0.000 2.384 116 V HA 0.546 4.665 4.120 -0.000 0.000 0.287 116 V C 0.071 176.239 176.094 0.123 0.000 1.020 116 V CA -0.355 61.997 62.300 0.086 0.000 0.850 116 V CB 1.627 33.463 31.823 0.022 0.000 0.987 116 V HN 0.863 nan 8.190 nan 0.000 0.436 117 T N 3.414 118.013 114.554 0.075 0.000 2.812 117 T HA 0.709 5.059 4.350 -0.000 0.000 0.282 117 T C -0.949 173.830 174.700 0.131 0.000 0.990 117 T CA -0.539 61.623 62.100 0.103 0.000 0.960 117 T CB 1.517 70.408 68.868 0.038 0.000 0.948 117 T HN 0.307 nan 8.240 nan 0.000 0.438 118 V N 3.984 123.995 119.914 0.163 0.000 2.350 118 V HA 0.817 4.936 4.120 -0.000 0.000 0.285 118 V C 0.091 176.293 176.094 0.179 0.000 1.014 118 V CA -0.607 61.783 62.300 0.150 0.000 0.831 118 V CB 0.771 32.667 31.823 0.122 0.000 1.000 118 V HN 1.114 nan 8.190 nan 0.000 0.433 119 S N 2.644 118.459 115.700 0.192 0.000 2.558 119 S HA 0.337 4.807 4.470 -0.000 0.000 0.277 119 S C 0.772 175.407 174.600 0.059 0.000 1.143 119 S CA 0.150 58.438 58.200 0.147 0.000 0.865 119 S CB 2.059 65.432 63.200 0.288 0.000 1.102 119 S HN 0.995 nan 8.310 nan 0.000 0.454 120 S N 2.221 117.902 115.700 -0.032 0.000 2.522 120 S HA 0.354 4.824 4.470 -0.000 0.000 0.227 120 S C 0.964 175.488 174.600 -0.127 0.000 0.986 120 S CA 0.340 58.507 58.200 -0.055 0.000 0.929 120 S CB -0.436 62.732 63.200 -0.053 0.000 0.769 120 S HN 1.245 nan 8.310 nan 0.000 0.529 121 A N 1.592 124.233 122.820 -0.298 0.000 2.445 121 A HA 0.570 4.889 4.320 -0.000 0.000 0.242 121 A C 0.417 177.821 177.584 -0.301 0.000 1.075 121 A CA -0.331 51.417 52.037 -0.482 0.000 0.777 121 A CB 0.198 18.570 19.000 -1.047 0.000 1.013 121 A HN 0.334 nan 8.150 nan 0.000 0.493 122 S N 0.301 115.908 115.700 -0.156 0.000 2.554 122 S HA 0.404 4.874 4.470 -0.000 0.000 0.278 122 S C 0.636 175.342 174.600 0.177 0.000 1.242 122 S CA -0.067 58.152 58.200 0.031 0.000 1.051 122 S CB 0.984 64.197 63.200 0.021 0.000 0.986 122 S HN 0.977 nan 8.310 nan 0.000 0.502 123 T N 2.767 117.488 114.554 0.279 0.000 2.908 123 T HA 0.195 4.544 4.350 -0.000 0.000 0.301 123 T C -0.429 174.433 174.700 0.270 0.000 1.019 123 T CA 0.198 62.507 62.100 0.348 0.000 1.152 123 T CB -0.159 68.850 68.868 0.236 0.000 0.966 123 T HN 0.628 nan 8.240 nan 0.000 0.540 124 K N 3.225 123.835 120.400 0.350 0.000 2.543 124 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 124 K C 0.068 176.850 176.600 0.304 0.000 0.934 124 K CA -0.815 55.629 56.287 0.262 0.000 0.810 124 K CB 1.467 34.081 32.500 0.190 0.000 1.315 124 K HN 0.812 nan 8.250 nan 0.000 0.433 125 G N 3.709 112.648 108.800 0.231 0.000 2.491 125 G HA2 0.282 4.242 3.960 -0.000 0.000 0.242 125 G HA3 0.282 4.242 3.960 -0.000 0.000 0.242 125 G C -2.350 172.591 174.900 0.069 0.000 1.266 125 G CA -0.869 44.345 45.100 0.190 0.000 0.844 125 G HN 0.428 nan 8.290 nan 0.000 0.571 126 P HA 0.226 nan 4.420 nan 0.000 0.277 126 P C -0.319 176.919 177.300 -0.104 0.000 1.240 126 P CA -0.395 62.679 63.100 -0.043 0.000 0.798 126 P CB 1.390 32.976 31.700 -0.191 0.000 0.979 127 S N 0.528 116.138 115.700 -0.151 0.000 2.499 127 S HA 0.356 4.826 4.470 -0.000 0.000 0.279 127 S C -0.026 174.213 174.600 -0.602 0.000 1.219 127 S CA -0.549 57.416 58.200 -0.392 0.000 1.062 127 S CB 0.481 63.424 63.200 -0.429 0.000 0.978 127 S HN 0.185 nan 8.310 nan 0.000 0.489 128 V N 4.695 124.229 119.914 -0.634 0.000 2.417 128 V HA 0.553 4.672 4.120 -0.000 0.000 0.291 128 V C -1.017 174.746 176.094 -0.551 0.000 1.024 128 V CA -0.596 61.417 62.300 -0.478 0.000 0.861 128 V CB 0.525 32.200 31.823 -0.247 0.000 0.985 128 V HN 0.704 nan 8.190 nan 0.000 0.436 129 F N 5.612 125.581 119.950 0.031 0.000 2.532 129 F HA 0.648 5.174 4.527 -0.001 0.000 0.321 129 F C -2.252 173.584 175.800 0.059 0.000 1.089 129 F CA -3.004 55.021 58.000 0.040 0.000 0.926 129 F CB 2.028 41.051 39.000 0.040 0.000 1.168 129 F HN 0.279 nan 8.300 nan 0.000 0.459 130 P HA 0.227 nan 4.420 nan 0.000 0.275 130 P C -0.850 176.557 177.300 0.178 0.000 1.227 130 P CA -0.159 63.061 63.100 0.200 0.000 0.781 130 P CB 1.153 32.953 31.700 0.167 0.000 0.906 131 L N 2.371 123.697 121.223 0.173 0.000 2.287 131 L HA 0.409 4.749 4.340 -0.000 0.000 0.280 131 L C 0.909 177.831 176.870 0.087 0.000 1.055 131 L CA -0.833 54.078 54.840 0.119 0.000 0.863 131 L CB 0.499 42.629 42.059 0.119 0.000 1.245 131 L HN 0.372 nan 8.230 nan 0.000 0.432 132 A N 6.120 128.979 122.820 0.066 0.000 2.492 132 A HA 0.464 4.783 4.320 -0.000 0.000 0.254 132 A C -2.069 175.522 177.584 0.011 0.000 1.091 132 A CA -0.894 51.169 52.037 0.044 0.000 0.768 132 A CB -0.413 18.612 19.000 0.042 0.000 1.028 132 A HN 0.389 nan 8.150 nan 0.000 0.498 133 P HA 0.396 nan 4.420 nan 0.000 0.274 133 P C -0.202 177.085 177.300 -0.021 0.000 1.237 133 P CA 0.031 63.107 63.100 -0.041 0.000 0.793 133 P CB 1.333 32.978 31.700 -0.091 0.000 0.977 134 S N -1.036 114.651 115.700 -0.022 0.000 2.669 134 S HA 0.212 4.682 4.470 -0.000 0.000 0.266 134 S C 1.145 175.736 174.600 -0.014 0.000 1.149 134 S CA 0.139 58.331 58.200 -0.012 0.000 0.842 134 S CB -0.005 63.192 63.200 -0.005 0.000 1.160 134 S HN 0.405 nan 8.310 nan 0.000 0.487 135 S N 1.181 116.876 115.700 -0.009 0.000 2.374 135 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 135 S C 1.308 175.903 174.600 -0.009 0.000 1.037 135 S CA 1.151 59.346 58.200 -0.008 0.000 1.024 135 S CB -0.869 62.328 63.200 -0.005 0.000 0.861 135 S HN 0.695 nan 8.310 nan 0.000 0.456 136 K N 1.936 122.331 120.400 -0.008 0.000 2.633 136 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 136 K C 1.156 177.750 176.600 -0.010 0.000 1.033 136 K CA 0.941 57.223 56.287 -0.008 0.000 0.980 136 K CB -0.429 32.067 32.500 -0.007 0.000 0.800 136 K HN 0.735 nan 8.250 nan 0.000 0.493 137 S N -1.292 114.400 115.700 -0.014 0.000 3.101 137 S HA 0.024 4.494 4.470 -0.000 0.000 0.252 137 S C 0.190 174.776 174.600 -0.024 0.000 0.920 137 S CA -0.691 57.499 58.200 -0.018 0.000 1.158 137 S CB 0.079 63.266 63.200 -0.022 0.000 1.125 137 S HN 0.170 nan 8.310 nan 0.000 0.608 138 T N -0.361 114.181 114.554 -0.020 0.000 2.885 138 T HA 0.770 5.120 4.350 -0.000 0.000 0.285 138 T C -0.591 174.101 174.700 -0.013 0.000 1.019 138 T CA -0.542 61.546 62.100 -0.020 0.000 1.010 138 T CB 1.790 70.646 68.868 -0.020 0.000 1.022 138 T HN 0.410 nan 8.240 nan 0.000 0.466 139 S N 1.649 117.342 115.700 -0.012 0.000 2.736 139 S HA 0.640 5.110 4.470 -0.000 0.000 0.285 139 S C 0.868 175.464 174.600 -0.008 0.000 1.163 139 S CA 0.561 58.757 58.200 -0.008 0.000 1.025 139 S CB 0.379 63.576 63.200 -0.004 0.000 1.030 139 S HN 2.177 nan 8.310 nan 0.000 0.486 140 G N 4.342 113.138 108.800 -0.006 0.000 2.602 140 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.310 140 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.310 140 G C 0.791 175.686 174.900 -0.007 0.000 1.183 140 G CA 0.342 45.438 45.100 -0.005 0.000 0.979 140 G HN 1.884 nan 8.290 nan 0.000 0.545 141 G N 0.688 109.484 108.800 -0.007 0.000 3.523 141 G HA2 0.580 4.540 3.960 -0.000 0.000 0.270 141 G HA3 0.580 4.540 3.960 -0.000 0.000 0.270 141 G C 0.408 175.301 174.900 -0.013 0.000 1.134 141 G CA 1.611 46.706 45.100 -0.008 0.000 0.825 141 G HN 1.766 nan 8.290 nan 0.000 0.534 142 T N -2.846 111.697 114.554 -0.018 0.000 2.916 142 T HA 0.744 5.094 4.350 -0.000 0.000 0.305 142 T C -0.759 173.917 174.700 -0.040 0.000 1.119 142 T CA -0.546 61.536 62.100 -0.030 0.000 1.008 142 T CB 2.358 71.209 68.868 -0.028 0.000 1.129 142 T HN 0.487 nan 8.240 nan 0.000 0.480 143 A N 1.246 124.027 122.820 -0.064 0.000 2.374 143 A HA 0.952 5.272 4.320 -0.000 0.000 0.317 143 A C -0.079 177.437 177.584 -0.113 0.000 1.094 143 A CA -0.887 51.103 52.037 -0.080 0.000 0.765 143 A CB 1.213 20.160 19.000 -0.088 0.000 1.268 143 A HN 1.547 nan 8.150 nan 0.000 0.438 144 A N 1.374 124.138 122.820 -0.093 0.000 2.276 144 A HA 0.689 5.009 4.320 -0.000 0.000 0.316 144 A C -0.400 177.105 177.584 -0.132 0.000 1.229 144 A CA -0.358 51.617 52.037 -0.105 0.000 0.851 144 A CB -0.030 18.946 19.000 -0.039 0.000 1.165 144 A HN 1.844 nan 8.150 nan 0.000 0.513 145 L N 0.521 121.616 121.223 -0.213 0.000 2.350 145 L HA 1.095 5.435 4.340 -0.000 0.000 0.260 145 L C 0.053 176.824 176.870 -0.165 0.000 1.015 145 L CA -0.185 54.540 54.840 -0.192 0.000 0.821 145 L CB 1.817 43.693 42.059 -0.306 0.000 1.370 145 L HN 0.993 nan 8.230 nan 0.000 0.416 146 G N -0.976 107.855 108.800 0.052 0.000 2.554 146 G HA2 0.582 4.542 3.960 -0.000 0.000 0.306 146 G HA3 0.582 4.542 3.960 -0.000 0.000 0.306 146 G C -2.005 173.177 174.900 0.471 0.000 1.320 146 G CA -0.522 44.758 45.100 0.298 0.000 0.800 146 G HN 0.806 nan 8.290 nan 0.000 0.481 147 c N -0.433 118.448 118.600 0.469 0.000 2.547 147 c HA 0.679 5.248 4.570 -0.000 0.000 0.313 147 c C -0.537 173.673 174.090 0.200 0.000 1.191 147 c CA -0.559 55.928 56.329 0.263 0.000 1.474 147 c CB 0.825 43.389 42.510 0.090 0.000 2.081 147 c HN 0.759 nan 8.230 nan 0.000 0.476 148 L N 4.925 126.252 121.223 0.174 0.000 2.255 148 L HA 0.603 4.943 4.340 -0.000 0.000 0.289 148 L C -0.489 176.441 176.870 0.098 0.000 1.046 148 L CA 0.262 55.203 54.840 0.168 0.000 0.816 148 L CB 0.875 43.072 42.059 0.230 0.000 1.197 148 L HN 0.511 nan 8.230 nan 0.000 0.427 149 V N 5.734 125.696 119.914 0.079 0.000 2.334 149 V HA 0.410 4.530 4.120 -0.000 0.000 0.267 149 V C 0.112 176.290 176.094 0.141 0.000 1.040 149 V CA -0.524 61.784 62.300 0.012 0.000 0.866 149 V CB 0.660 32.448 31.823 -0.059 0.000 1.019 149 V HN 0.767 nan 8.190 nan 0.000 0.468 150 K N 3.358 123.822 120.400 0.105 0.000 2.324 150 K HA 0.493 4.813 4.320 -0.000 0.000 0.253 150 K C -0.762 175.950 176.600 0.187 0.000 0.932 150 K CA -0.499 55.899 56.287 0.185 0.000 0.799 150 K CB 1.226 33.860 32.500 0.223 0.000 1.154 150 K HN 0.559 nan 8.250 nan 0.000 0.425 151 D N 2.467 122.975 120.400 0.179 0.000 2.848 151 D HA -0.212 4.428 4.640 -0.000 0.000 0.245 151 D C -1.386 175.011 176.300 0.163 0.000 1.122 151 D CA 1.319 55.388 54.000 0.115 0.000 0.769 151 D CB -1.260 39.599 40.800 0.099 0.000 1.025 151 D HN 0.511 nan 8.370 nan 0.000 0.423 152 Y N -1.408 118.931 120.300 0.066 0.000 2.570 152 Y HA 0.815 5.365 4.550 -0.001 0.000 0.345 152 Y C -1.208 174.854 175.900 0.271 0.000 1.014 152 Y CA -1.743 56.363 58.100 0.011 0.000 1.063 152 Y CB 1.634 39.905 38.460 -0.315 0.000 1.272 152 Y HN -0.038 nan 8.280 nan 0.000 0.477 153 F N 3.490 123.556 119.950 0.193 0.000 2.654 153 F HA 0.648 5.175 4.527 -0.001 0.000 0.314 153 F C -2.953 173.097 175.800 0.416 0.000 1.116 153 F CA -1.990 56.179 58.000 0.281 0.000 1.017 153 F CB 2.345 41.430 39.000 0.142 0.000 1.285 153 F HN 0.453 nan 8.300 nan 0.000 0.448 154 P HA 0.258 nan 4.420 nan 0.000 0.321 154 P C -0.896 176.355 177.300 -0.082 0.000 1.304 154 P CA -0.248 62.476 63.100 -0.626 0.000 0.759 154 P CB 0.957 32.168 31.700 -0.815 0.000 1.385 155 E N -0.023 119.950 120.200 -0.378 0.000 2.409 155 E HA 0.181 4.531 4.350 -0.000 0.000 0.257 155 E C -1.830 174.740 176.600 -0.050 0.000 1.150 155 E CA -0.918 55.356 56.400 -0.211 0.000 0.942 155 E CB -0.508 28.938 29.700 -0.424 0.000 0.979 155 E HN 0.420 nan 8.360 nan 0.000 0.447 156 P HA 0.307 nan 4.420 nan 0.000 0.287 156 P C -1.024 176.322 177.300 0.077 0.000 1.292 156 P CA -0.587 62.525 63.100 0.020 0.000 0.879 156 P CB 1.313 33.004 31.700 -0.014 0.000 1.214 157 V N -0.005 119.897 119.914 -0.020 0.000 2.864 157 V HA 0.681 4.801 4.120 -0.000 0.000 0.314 157 V C -0.572 175.465 176.094 -0.095 0.000 1.073 157 V CA -0.414 61.806 62.300 -0.134 0.000 0.956 157 V CB 2.208 33.706 31.823 -0.541 0.000 1.023 157 V HN 0.911 nan 8.190 nan 0.000 0.435 158 T N 2.235 116.732 114.554 -0.096 0.000 2.841 158 T HA 0.790 5.140 4.350 -0.000 0.000 0.283 158 T C -1.099 173.540 174.700 -0.103 0.000 1.000 158 T CA -0.631 61.424 62.100 -0.074 0.000 0.977 158 T CB 1.484 70.321 68.868 -0.052 0.000 0.979 158 T HN 0.523 nan 8.240 nan 0.000 0.446 159 V N 3.239 123.101 119.914 -0.086 0.000 2.487 159 V HA 0.769 4.889 4.120 -0.000 0.000 0.298 159 V C 0.122 176.149 176.094 -0.112 0.000 1.028 159 V CA -0.796 61.421 62.300 -0.138 0.000 0.860 159 V CB 1.414 33.171 31.823 -0.111 0.000 0.991 159 V HN 1.227 nan 8.190 nan 0.000 0.427 160 S N 2.892 118.477 115.700 -0.191 0.000 2.568 160 S HA 0.786 5.256 4.470 -0.000 0.000 0.293 160 S C -1.506 172.952 174.600 -0.236 0.000 1.089 160 S CA -0.770 57.370 58.200 -0.101 0.000 0.945 160 S CB 1.560 64.730 63.200 -0.049 0.000 1.077 160 S HN 0.533 nan 8.310 nan 0.000 0.485 161 W N 1.328 122.643 121.300 0.024 0.000 2.469 161 W HA 0.494 5.154 4.660 0.001 0.000 0.320 161 W C 0.032 176.569 176.519 0.030 0.000 1.086 161 W CA -0.212 57.161 57.345 0.047 0.000 1.211 161 W CB 0.644 30.152 29.460 0.079 0.000 1.298 161 W HN 0.819 nan 8.180 nan 0.000 0.525 162 N N 2.109 120.952 118.700 0.238 0.000 2.699 162 N HA -0.254 4.486 4.740 -0.000 0.000 0.256 162 N C 0.297 175.837 175.510 0.051 0.000 0.993 162 N CA 1.625 54.741 53.050 0.110 0.000 0.759 162 N CB -1.677 36.860 38.487 0.084 0.000 0.906 162 N HN 0.560 nan 8.380 nan 0.000 0.541 163 S N -3.312 112.399 115.700 0.018 0.000 3.358 163 S HA -0.197 4.273 4.470 -0.000 0.000 0.309 163 S C 1.428 176.035 174.600 0.012 0.000 1.247 163 S CA 2.045 60.244 58.200 -0.001 0.000 0.961 163 S CB -1.448 61.747 63.200 -0.008 0.000 1.074 163 S HN 1.610 nan 8.310 nan 0.000 0.625 164 G N -0.698 108.125 108.800 0.037 0.000 2.284 164 G HA2 0.037 3.997 3.960 -0.000 0.000 0.201 164 G HA3 0.037 3.997 3.960 -0.000 0.000 0.201 164 G C 0.867 175.796 174.900 0.048 0.000 0.998 164 G CA 0.890 46.014 45.100 0.040 0.000 0.651 164 G HN 1.464 nan 8.290 nan 0.000 0.489 165 A N 0.163 123.012 122.820 0.048 0.000 1.858 165 A HA 0.387 4.707 4.320 -0.000 0.000 0.216 165 A C 1.378 178.995 177.584 0.055 0.000 1.190 165 A CA 1.385 53.445 52.037 0.038 0.000 0.617 165 A CB -0.217 18.795 19.000 0.019 0.000 0.827 165 A HN 0.904 nan 8.150 nan 0.000 0.443 166 L N 1.548 122.830 121.223 0.098 0.000 2.325 166 L HA 0.189 4.529 4.340 -0.000 0.000 0.284 166 L C 1.005 177.943 176.870 0.114 0.000 1.089 166 L CA 0.494 55.401 54.840 0.111 0.000 0.836 166 L CB 1.096 43.264 42.059 0.182 0.000 1.184 166 L HN 0.595 nan 8.230 nan 0.000 0.444 167 T N -1.660 112.928 114.554 0.057 0.000 2.958 167 T HA 0.058 4.408 4.350 -0.000 0.000 0.256 167 T C 0.823 175.517 174.700 -0.011 0.000 0.983 167 T CA -0.178 61.946 62.100 0.040 0.000 0.924 167 T CB 0.373 69.259 68.868 0.030 0.000 1.136 167 T HN 0.384 nan 8.240 nan 0.000 0.506 168 S N 0.699 116.384 115.700 -0.026 0.000 2.545 168 S HA 0.486 4.956 4.470 -0.000 0.000 0.275 168 S C 1.506 176.043 174.600 -0.106 0.000 1.299 168 S CA 0.579 58.743 58.200 -0.059 0.000 1.048 168 S CB -0.013 63.163 63.200 -0.040 0.000 0.938 168 S HN 1.228 nan 8.310 nan 0.000 0.496 169 G N 2.645 111.351 108.800 -0.156 0.000 2.155 169 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.257 169 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.257 169 G C 0.062 174.777 174.900 -0.308 0.000 0.983 169 G CA 0.235 45.204 45.100 -0.220 0.000 0.676 169 G HN 0.904 nan 8.290 nan 0.000 0.528 170 V N 2.171 121.914 119.914 -0.284 0.000 2.530 170 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 170 V C 0.293 176.178 176.094 -0.349 0.000 1.048 170 V CA -0.477 61.687 62.300 -0.228 0.000 0.997 170 V CB 1.233 33.030 31.823 -0.043 0.000 0.987 170 V HN 0.351 nan 8.190 nan 0.000 0.477 171 H N 2.485 121.511 119.070 -0.073 0.000 2.708 171 H HA 0.357 4.913 4.556 0.000 0.000 0.320 171 H C -0.283 174.954 175.328 -0.152 0.000 0.991 171 H CA -0.367 55.553 56.048 -0.213 0.000 1.243 171 H CB 1.793 31.320 29.762 -0.391 0.000 1.446 171 H HN 0.526 nan 8.280 nan 0.000 0.502 172 T N 5.371 119.920 114.554 -0.009 0.000 2.753 172 T HA 0.253 4.603 4.350 -0.000 0.000 0.297 172 T C 0.374 175.072 174.700 -0.002 0.000 0.981 172 T CA -0.428 61.723 62.100 0.086 0.000 0.956 172 T CB -0.129 68.805 68.868 0.110 0.000 0.936 172 T HN 0.195 nan 8.240 nan 0.000 0.463 173 F N 4.042 124.069 119.950 0.128 0.000 2.410 173 F HA 0.346 4.872 4.527 -0.002 0.000 0.334 173 F C -1.532 174.325 175.800 0.094 0.000 1.134 173 F CA -2.228 55.832 58.000 0.099 0.000 1.227 173 F CB 0.084 39.137 39.000 0.089 0.000 1.194 173 F HN 0.347 nan 8.300 nan 0.000 0.571 174 P HA 0.112 nan 4.420 nan 0.000 0.266 174 P C -0.958 176.467 177.300 0.208 0.000 1.195 174 P CA -0.197 63.011 63.100 0.181 0.000 0.768 174 P CB 0.447 32.237 31.700 0.149 0.000 0.838 175 A N 2.963 125.894 122.820 0.184 0.000 2.407 175 A HA 0.422 4.742 4.320 -0.000 0.000 0.248 175 A C -0.140 177.577 177.584 0.223 0.000 1.082 175 A CA -0.199 51.971 52.037 0.221 0.000 0.785 175 A CB 0.133 19.263 19.000 0.217 0.000 1.020 175 A HN 0.378 nan 8.150 nan 0.000 0.489 176 V N 2.251 122.294 119.914 0.215 0.000 2.667 176 V HA 0.361 4.481 4.120 -0.000 0.000 0.308 176 V C -0.267 175.913 176.094 0.143 0.000 1.048 176 V CA -0.731 61.669 62.300 0.166 0.000 0.928 176 V CB 1.498 33.378 31.823 0.096 0.000 1.004 176 V HN 0.796 nan 8.190 nan 0.000 0.444 177 L N 4.027 125.283 121.223 0.054 0.000 2.283 177 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 177 L C 0.304 177.104 176.870 -0.116 0.000 1.073 177 L CA 0.549 55.287 54.840 -0.169 0.000 0.822 177 L CB 0.585 42.537 42.059 -0.179 0.000 1.186 177 L HN 0.741 nan 8.230 nan 0.000 0.436 178 Q N 1.810 121.527 119.800 -0.138 0.000 2.500 178 Q HA 0.167 4.507 4.340 -0.000 0.000 0.215 178 Q C 1.363 177.309 176.000 -0.091 0.000 1.062 178 Q CA 0.452 56.205 55.803 -0.083 0.000 0.996 178 Q CB 0.705 29.404 28.738 -0.064 0.000 1.239 178 Q HN 0.824 nan 8.270 nan 0.000 0.578 179 S N -0.423 115.240 115.700 -0.061 0.000 2.419 179 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 179 S C 1.829 176.385 174.600 -0.074 0.000 1.016 179 S CA 1.209 59.375 58.200 -0.058 0.000 0.974 179 S CB -0.373 62.804 63.200 -0.039 0.000 0.786 179 S HN 0.699 nan 8.310 nan 0.000 0.492 180 S N 1.113 116.765 115.700 -0.081 0.000 2.481 180 S HA 0.297 4.767 4.470 -0.000 0.000 0.231 180 S C 1.711 176.222 174.600 -0.148 0.000 0.996 180 S CA 0.677 58.820 58.200 -0.095 0.000 0.942 180 S CB -0.750 62.404 63.200 -0.076 0.000 0.768 180 S HN 1.291 nan 8.310 nan 0.000 0.520 181 G N 0.341 109.034 108.800 -0.178 0.000 2.157 181 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.239 181 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.239 181 G C -0.137 174.553 174.900 -0.350 0.000 0.982 181 G CA 0.230 45.176 45.100 -0.258 0.000 0.650 181 G HN 0.533 nan 8.290 nan 0.000 0.527 182 L N -0.569 120.492 121.223 -0.269 0.000 2.334 182 L HA 0.736 5.076 4.340 -0.000 0.000 0.270 182 L C 0.358 177.044 176.870 -0.307 0.000 1.018 182 L CA -1.615 53.097 54.840 -0.214 0.000 0.811 182 L CB 0.993 42.994 42.059 -0.096 0.000 1.271 182 L HN 0.059 nan 8.230 nan 0.000 0.443 183 Y N -0.062 120.067 120.300 -0.286 0.000 2.352 183 Y HA 0.488 5.038 4.550 -0.001 0.000 0.326 183 Y C 0.424 176.083 175.900 -0.401 0.000 1.166 183 Y CA -0.137 57.667 58.100 -0.494 0.000 1.182 183 Y CB 1.911 39.779 38.460 -0.987 0.000 1.216 183 Y HN 0.440 nan 8.280 nan 0.000 0.474 184 S N 2.835 118.585 115.700 0.083 0.000 2.546 184 S HA 0.851 5.321 4.470 -0.000 0.000 0.274 184 S C -1.726 173.042 174.600 0.280 0.000 1.121 184 S CA -0.609 57.729 58.200 0.229 0.000 0.887 184 S CB 0.690 63.976 63.200 0.144 0.000 1.094 184 S HN 0.595 nan 8.310 nan 0.000 0.474 185 L N 0.823 122.228 121.223 0.303 0.000 2.491 185 L HA 0.880 5.220 4.340 -0.000 0.000 0.254 185 L C -0.854 176.135 176.870 0.199 0.000 1.048 185 L CA -0.563 54.422 54.840 0.243 0.000 0.855 185 L CB 1.409 43.632 42.059 0.273 0.000 1.466 185 L HN 0.421 nan 8.230 nan 0.000 0.409 186 S N 0.253 116.085 115.700 0.220 0.000 2.472 186 S HA 0.761 5.231 4.470 -0.000 0.000 0.303 186 S C -0.660 174.184 174.600 0.406 0.000 1.099 186 S CA -0.546 57.798 58.200 0.241 0.000 1.077 186 S CB 1.437 64.681 63.200 0.073 0.000 1.031 186 S HN 0.760 nan 8.310 nan 0.000 0.487 187 S N 2.378 118.306 115.700 0.380 0.000 2.596 187 S HA 0.671 5.141 4.470 -0.000 0.000 0.318 187 S C -0.572 174.354 174.600 0.544 0.000 1.097 187 S CA -0.619 57.871 58.200 0.483 0.000 1.080 187 S CB 0.300 63.773 63.200 0.455 0.000 0.991 187 S HN 0.692 nan 8.310 nan 0.000 0.471 188 V N 2.836 122.995 119.914 0.408 0.000 2.864 188 V HA 0.988 5.108 4.120 -0.000 0.000 0.314 188 V C -0.733 175.311 176.094 -0.083 0.000 1.073 188 V CA -0.675 61.729 62.300 0.174 0.000 0.956 188 V CB 1.640 33.607 31.823 0.240 0.000 1.023 188 V HN 0.630 nan 8.190 nan 0.000 0.435 189 V N 3.272 122.977 119.914 -0.349 0.000 2.808 189 V HA 0.770 4.889 4.120 -0.000 0.000 0.308 189 V C -0.039 175.869 176.094 -0.310 0.000 1.099 189 V CA 0.486 62.535 62.300 -0.418 0.000 0.920 189 V CB 2.593 33.962 31.823 -0.757 0.000 1.014 189 V HN 1.420 nan 8.190 nan 0.000 0.425 190 T N 4.164 118.601 114.554 -0.196 0.000 2.767 190 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 190 T C -0.335 174.275 174.700 -0.151 0.000 0.963 190 T CA -0.252 61.758 62.100 -0.149 0.000 1.019 190 T CB 1.199 70.026 68.868 -0.068 0.000 0.923 190 T HN 1.439 nan 8.240 nan 0.000 0.468 191 V N -0.277 119.540 119.914 -0.161 0.000 3.074 191 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 191 V C -3.135 172.920 176.094 -0.065 0.000 1.117 191 V CA -3.461 58.775 62.300 -0.106 0.000 1.014 191 V CB 1.569 33.312 31.823 -0.133 0.000 1.057 191 V HN 0.608 nan 8.190 nan 0.000 0.438 192 P HA 0.211 nan 4.420 nan 0.000 0.265 192 P C 1.013 178.306 177.300 -0.011 0.000 1.193 192 P CA 0.441 63.535 63.100 -0.010 0.000 0.765 192 P CB 0.811 32.516 31.700 0.009 0.000 0.823 193 S N 2.322 118.012 115.700 -0.017 0.000 2.406 193 S HA -0.270 4.200 4.470 -0.000 0.000 0.242 193 S C 1.686 176.288 174.600 0.003 0.000 1.079 193 S CA 2.424 60.615 58.200 -0.014 0.000 1.133 193 S CB -1.154 62.041 63.200 -0.009 0.000 1.005 193 S HN 0.735 nan 8.310 nan 0.000 0.443 194 S N 1.067 116.776 115.700 0.014 0.000 2.593 194 S HA 0.106 4.576 4.470 -0.000 0.000 0.217 194 S C 1.541 176.167 174.600 0.044 0.000 0.966 194 S CA 0.540 58.755 58.200 0.024 0.000 0.914 194 S CB -0.257 62.954 63.200 0.018 0.000 0.776 194 S HN 0.591 nan 8.310 nan 0.000 0.523 195 S N 1.638 117.377 115.700 0.064 0.000 2.527 195 S HA 0.231 4.701 4.470 -0.000 0.000 0.222 195 S C 1.548 176.257 174.600 0.182 0.000 0.985 195 S CA -0.049 58.220 58.200 0.115 0.000 0.921 195 S CB -0.753 62.538 63.200 0.153 0.000 0.772 195 S HN 0.508 nan 8.310 nan 0.000 0.529 196 L N 1.200 122.500 121.223 0.129 0.000 2.201 196 L HA 0.081 4.421 4.340 -0.000 0.000 0.212 196 L C 2.476 179.412 176.870 0.110 0.000 1.105 196 L CA 1.082 56.002 54.840 0.133 0.000 0.775 196 L CB -0.731 41.354 42.059 0.044 0.000 0.913 196 L HN 0.534 nan 8.230 nan 0.000 0.440 197 G N -1.405 107.440 108.800 0.076 0.000 3.141 197 G HA2 0.017 3.976 3.960 -0.000 0.000 0.218 197 G HA3 0.017 3.976 3.960 -0.000 0.000 0.218 197 G C 1.266 176.195 174.900 0.049 0.000 1.170 197 G CA 0.864 45.997 45.100 0.055 0.000 0.769 197 G HN 0.438 nan 8.290 nan 0.000 0.546 198 T N -3.544 111.045 114.554 0.058 0.000 3.250 198 T HA 0.244 4.594 4.350 -0.000 0.000 0.265 198 T C 0.723 175.431 174.700 0.014 0.000 0.973 198 T CA -0.142 61.977 62.100 0.032 0.000 1.040 198 T CB 0.281 69.164 68.868 0.025 0.000 1.167 198 T HN 0.120 nan 8.240 nan 0.000 0.471 199 Q N 2.930 122.741 119.800 0.018 0.000 2.230 199 Q HA 0.549 4.889 4.340 -0.000 0.000 0.248 199 Q C -0.243 175.687 176.000 -0.117 0.000 0.915 199 Q CA -0.320 55.418 55.803 -0.109 0.000 0.900 199 Q CB 1.437 30.036 28.738 -0.233 0.000 1.229 199 Q HN 0.579 nan 8.270 nan 0.000 0.439 200 T N 0.252 114.689 114.554 -0.195 0.000 2.922 200 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 200 T C -0.936 173.582 174.700 -0.303 0.000 1.005 200 T CA -0.394 61.647 62.100 -0.097 0.000 1.061 200 T CB 0.537 69.389 68.868 -0.026 0.000 1.007 200 T HN 0.459 nan 8.240 nan 0.000 0.502 201 Y N 0.865 121.235 120.300 0.117 0.000 2.326 201 Y HA 0.600 5.151 4.550 0.001 0.000 0.329 201 Y C -0.209 175.847 175.900 0.259 0.000 0.973 201 Y CA -1.191 57.033 58.100 0.207 0.000 1.162 201 Y CB 1.607 40.182 38.460 0.193 0.000 1.147 201 Y HN 0.583 nan 8.280 nan 0.000 0.456 202 I N 4.204 124.988 120.570 0.356 0.000 2.468 202 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 202 I C -0.442 175.649 176.117 -0.042 0.000 1.038 202 I CA -0.827 60.562 61.300 0.149 0.000 1.083 202 I CB 0.996 39.026 38.000 0.050 0.000 1.223 202 I HN 0.650 nan 8.210 nan 0.000 0.443 203 c N 3.454 121.791 118.600 -0.439 0.000 2.536 203 c HA 0.525 5.095 4.570 -0.000 0.000 0.396 203 c C 0.064 173.850 174.090 -0.506 0.000 1.279 203 c CA -0.554 55.158 56.329 -1.029 0.000 2.148 203 c CB -0.437 41.041 42.510 -1.721 0.000 2.584 203 c HN 0.824 nan 8.230 nan 0.000 0.579 204 N N 2.135 120.566 118.700 -0.448 0.000 2.518 204 N HA 0.527 5.267 4.740 -0.000 0.000 0.254 204 N C -1.176 174.193 175.510 -0.235 0.000 0.979 204 N CA -0.484 52.413 53.050 -0.255 0.000 0.930 204 N CB 1.747 40.133 38.487 -0.169 0.000 1.152 204 N HN 0.630 nan 8.380 nan 0.000 0.505 205 V N 2.138 121.931 119.914 -0.202 0.000 2.370 205 V HA 0.343 4.463 4.120 -0.000 0.000 0.283 205 V C -0.251 175.766 176.094 -0.129 0.000 1.023 205 V CA -0.722 61.467 62.300 -0.184 0.000 0.857 205 V CB 1.048 32.749 31.823 -0.203 0.000 0.985 205 V HN 0.642 nan 8.190 nan 0.000 0.443 206 N N 2.457 121.092 118.700 -0.109 0.000 2.446 206 N HA 0.335 5.074 4.740 -0.000 0.000 0.265 206 N C -0.927 174.567 175.510 -0.027 0.000 0.975 206 N CA -0.456 52.555 53.050 -0.065 0.000 0.928 206 N CB 0.859 39.309 38.487 -0.062 0.000 1.160 206 N HN 0.728 nan 8.380 nan 0.000 0.495 207 H N 2.512 121.507 119.070 -0.125 0.000 2.632 207 H HA 0.358 4.914 4.556 -0.000 0.000 0.258 207 H C 0.584 175.877 175.328 -0.059 0.000 1.278 207 H CA -0.307 55.672 56.048 -0.116 0.000 1.352 207 H CB 0.535 30.224 29.762 -0.122 0.000 1.418 207 H HN 0.548 nan 8.280 nan 0.000 0.513 208 K N 3.224 123.484 120.400 -0.234 0.000 2.097 208 K HA -0.051 4.268 4.320 -0.000 0.000 0.206 208 K C -0.873 175.547 176.600 -0.300 0.000 1.049 208 K CA 1.308 57.467 56.287 -0.213 0.000 0.933 208 K CB -0.450 31.976 32.500 -0.124 0.000 0.717 208 K HN 0.480 nan 8.250 nan 0.000 0.442 209 P HA -0.125 nan 4.420 nan 0.000 0.226 209 P C 0.556 177.692 177.300 -0.274 0.000 1.146 209 P CA 1.281 64.173 63.100 -0.347 0.000 0.773 209 P CB 0.173 31.672 31.700 -0.335 0.000 0.772 210 S N -3.639 111.850 115.700 -0.350 0.000 2.847 210 S HA 0.176 4.646 4.470 -0.000 0.000 0.254 210 S C 0.601 175.171 174.600 -0.049 0.000 1.039 210 S CA -0.202 57.943 58.200 -0.092 0.000 1.113 210 S CB -1.115 62.142 63.200 0.095 0.000 1.092 210 S HN -0.030 nan 8.310 nan 0.000 0.620 211 N N 1.033 119.676 118.700 -0.095 0.000 2.708 211 N HA -0.138 4.602 4.740 -0.000 0.000 0.251 211 N C -0.822 174.677 175.510 -0.019 0.000 1.123 211 N CA 1.213 54.232 53.050 -0.052 0.000 0.739 211 N CB -1.433 37.034 38.487 -0.034 0.000 1.113 211 N HN 0.600 nan 8.380 nan 0.000 0.561 212 T N 0.545 115.105 114.554 0.009 0.000 2.897 212 T HA 0.302 4.652 4.350 -0.000 0.000 0.294 212 T C 0.294 174.994 174.700 0.000 0.000 1.004 212 T CA 0.001 62.117 62.100 0.026 0.000 1.106 212 T CB 1.901 70.814 68.868 0.076 0.000 0.949 212 T HN 0.129 nan 8.240 nan 0.000 0.520 213 K N 2.468 122.856 120.400 -0.020 0.000 2.687 213 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 213 K C -1.689 174.880 176.600 -0.052 0.000 0.994 213 K CA -0.458 55.805 56.287 -0.041 0.000 0.913 213 K CB 1.016 33.493 32.500 -0.038 0.000 1.202 213 K HN 0.414 nan 8.250 nan 0.000 0.460 214 V N 2.762 122.631 119.914 -0.075 0.000 2.628 214 V HA 0.439 4.558 4.120 -0.000 0.000 0.306 214 V C -0.672 175.360 176.094 -0.103 0.000 1.045 214 V CA -0.899 61.350 62.300 -0.084 0.000 0.905 214 V CB 1.921 33.683 31.823 -0.102 0.000 0.997 214 V HN 0.687 nan 8.190 nan 0.000 0.436 215 D N 3.100 123.449 120.400 -0.085 0.000 2.278 215 D HA 0.527 5.167 4.640 -0.000 0.000 0.245 215 D C -0.572 175.685 176.300 -0.072 0.000 1.052 215 D CA -0.585 53.360 54.000 -0.091 0.000 0.834 215 D CB 2.556 43.318 40.800 -0.064 0.000 1.194 215 D HN 0.385 nan 8.370 nan 0.000 0.481 216 K N 1.531 121.880 120.400 -0.084 0.000 2.502 216 K HA 0.223 4.543 4.320 -0.000 0.000 0.254 216 K C -0.693 175.921 176.600 0.023 0.000 0.947 216 K CA -0.689 55.580 56.287 -0.031 0.000 0.834 216 K CB 1.396 33.871 32.500 -0.040 0.000 1.112 216 K HN 0.114 nan 8.250 nan 0.000 0.427 217 K N 2.754 123.190 120.400 0.060 0.000 2.350 217 K HA 0.233 4.552 4.320 -0.000 0.000 0.279 217 K C -0.886 175.807 176.600 0.156 0.000 1.027 217 K CA -0.405 55.950 56.287 0.114 0.000 0.969 217 K CB 0.646 33.200 32.500 0.090 0.000 0.954 217 K HN 0.349 nan 8.250 nan 0.000 0.474 218 V N 5.221 125.275 119.914 0.234 0.000 2.257 218 V HA 0.163 4.283 4.120 -0.000 0.000 0.269 218 V C -0.321 175.884 176.094 0.185 0.000 1.040 218 V CA -0.682 61.754 62.300 0.226 0.000 0.813 218 V CB 0.647 32.655 31.823 0.309 0.000 1.065 218 V HN 0.817 nan 8.190 nan 0.000 0.457 219 E N 5.158 125.438 120.200 0.134 0.000 2.349 219 E HA 0.353 4.703 4.350 -0.000 0.000 0.265 219 E C -2.392 174.253 176.600 0.076 0.000 1.064 219 E CA -1.726 54.738 56.400 0.106 0.000 0.886 219 E CB 0.909 30.660 29.700 0.084 0.000 1.036 219 E HN 0.423 nan 8.360 nan 0.000 0.413 220 P HA 0.097 nan 4.420 nan 0.000 0.274 220 P C -0.389 176.930 177.300 0.032 0.000 1.231 220 P CA -0.028 63.091 63.100 0.033 0.000 0.790 220 P CB 0.440 32.156 31.700 0.026 0.000 0.951 221 K N 0.000 120.414 120.400 0.023 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 56.300 56.287 0.021 0.000 0.838 221 K CB 0.000 32.510 32.500 0.016 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543