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 1gz0_1_B DATA FIRST_RESID -1 DATA SEQUENCE HXXSEXIYGI HAVQALLERA PERFQEVFIL KGREDKRLLP LIHALESQGV DATA SEQUENCE VIQLANRQYL DEKSDGAVHQ GIIARVKPGR QYQENDLPDL IASLDQPFLL DATA SEQUENCE ILDGVTDPHN LGACLRSADA AGVHAVIVPK DRSAQLNATA KKVACGAAES DATA SEQUENCE VPLIRVTNLA RTXRXLQEEN IWIVGTAGEA DHTLYQSKXT GRLALVXGAE DATA SEQUENCE GEGXRRLTRE HCDELISIPX AGSVSSLNVS VATGICLFEA VRQRS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.330 175.328 0.003 0.000 0.993 -1 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 -1 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 6 Y N 2.471 122.819 120.300 0.079 0.000 2.773 6 Y HA 1.021 5.571 4.550 0.000 0.000 0.323 6 Y C 0.314 176.286 175.900 0.119 0.000 1.183 6 Y CA -0.821 57.348 58.100 0.115 0.000 1.144 6 Y CB 0.314 38.850 38.460 0.127 0.000 1.340 6 Y HN 1.612 nan 8.280 nan 0.000 0.531 7 G N 0.132 109.201 108.800 0.447 0.000 2.758 7 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 7 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 7 G C -0.080 174.933 174.900 0.188 0.000 1.389 7 G CA -0.227 45.053 45.100 0.300 0.000 0.845 7 G HN 0.906 nan 8.290 nan 0.000 0.572 8 I N -0.124 120.544 120.570 0.164 0.000 2.277 8 I HA -0.100 4.070 4.170 0.000 0.000 0.243 8 I C 2.382 178.567 176.117 0.113 0.000 1.094 8 I CA 2.071 63.447 61.300 0.127 0.000 1.393 8 I CB -0.758 37.310 38.000 0.112 0.000 1.078 8 I HN 0.821 nan 8.210 nan 0.000 0.417 9 H N 1.839 120.941 119.070 0.053 0.000 2.265 9 H HA -0.178 4.378 4.556 0.000 0.000 0.295 9 H C 2.198 177.546 175.328 0.033 0.000 1.084 9 H CA 2.355 58.425 56.048 0.036 0.000 1.261 9 H CB -0.152 29.622 29.762 0.021 0.000 1.360 9 H HN 0.258 nan 8.280 nan 0.000 0.487 10 A N 0.225 122.982 122.820 -0.106 0.000 1.917 10 A HA -0.192 4.128 4.320 0.000 0.000 0.219 10 A C 2.781 180.314 177.584 -0.085 0.000 1.182 10 A CA 2.127 54.069 52.037 -0.158 0.000 0.633 10 A CB -1.165 17.772 19.000 -0.105 0.000 0.819 10 A HN 0.370 nan 8.150 nan 0.000 0.448 11 V N 0.900 120.833 119.914 0.031 0.000 2.255 11 V HA -0.327 3.793 4.120 0.000 0.000 0.247 11 V C 2.886 179.068 176.094 0.147 0.000 1.051 11 V CA 2.347 64.748 62.300 0.168 0.000 1.018 11 V CB -0.844 31.077 31.823 0.163 0.000 0.641 11 V HN 0.855 nan 8.190 nan 0.000 0.445 12 Q N 1.302 121.114 119.800 0.021 0.000 2.050 12 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 12 Q C 1.873 177.850 176.000 -0.039 0.000 0.980 12 Q CA 2.385 58.185 55.803 -0.004 0.000 0.840 12 Q CB -0.452 28.273 28.738 -0.021 0.000 0.898 12 Q HN 0.569 nan 8.270 nan 0.000 0.424 13 A N 0.674 123.384 122.820 -0.183 0.000 2.215 13 A HA 0.147 4.467 4.320 0.000 0.000 0.208 13 A C 1.462 179.011 177.584 -0.058 0.000 1.296 13 A CA 0.349 52.284 52.037 -0.170 0.000 0.918 13 A CB -0.442 18.346 19.000 -0.352 0.000 0.806 13 A HN 0.522 nan 8.150 nan 0.000 0.490 14 L N -2.857 118.392 121.223 0.044 0.000 2.860 14 L HA 0.265 4.605 4.340 0.000 0.000 0.251 14 L C 1.802 178.856 176.870 0.307 0.000 1.041 14 L CA 0.214 55.117 54.840 0.104 0.000 0.985 14 L CB 0.063 42.102 42.059 -0.034 0.000 1.656 14 L HN 0.357 nan 8.230 nan 0.000 0.526 15 L N 0.784 122.208 121.223 0.334 0.000 2.141 15 L HA -0.163 4.177 4.340 0.000 0.000 0.209 15 L C 1.999 178.934 176.870 0.108 0.000 1.094 15 L CA 1.787 56.748 54.840 0.201 0.000 0.763 15 L CB -0.038 42.027 42.059 0.010 0.000 0.908 15 L HN 0.399 nan 8.230 nan 0.000 0.437 16 E N -1.760 118.489 120.200 0.082 0.000 2.481 16 E HA 0.016 4.366 4.350 0.000 0.000 0.198 16 E C 1.580 178.212 176.600 0.054 0.000 1.027 16 E CA -0.242 56.191 56.400 0.054 0.000 0.900 16 E CB 0.382 30.104 29.700 0.037 0.000 0.993 16 E HN 0.273 nan 8.360 nan 0.000 0.482 17 R N 0.770 121.309 120.500 0.065 0.000 2.225 17 R HA 0.347 4.687 4.340 0.000 0.000 0.194 17 R C 0.444 176.779 176.300 0.058 0.000 0.949 17 R CA 1.007 57.136 56.100 0.049 0.000 1.088 17 R CB 1.229 31.545 30.300 0.027 0.000 1.106 17 R HN 0.132 nan 8.270 nan 0.000 0.566 18 A N 1.571 124.441 122.820 0.083 0.000 3.024 18 A HA 0.255 4.575 4.320 0.000 0.000 0.251 18 A C -2.249 175.425 177.584 0.151 0.000 1.267 18 A CA -0.668 51.419 52.037 0.083 0.000 1.050 18 A CB 0.614 19.637 19.000 0.038 0.000 1.400 18 A HN -0.096 nan 8.150 nan 0.000 0.756 19 P HA -0.169 nan 4.420 nan 0.000 0.220 19 P C 0.814 178.339 177.300 0.375 0.000 1.148 19 P CA 1.476 64.837 63.100 0.434 0.000 0.803 19 P CB 0.334 32.147 31.700 0.188 0.000 0.782 20 E N 0.255 120.565 120.200 0.184 0.000 2.160 20 E HA -0.149 4.201 4.350 0.000 0.000 0.195 20 E C 2.103 178.777 176.600 0.122 0.000 0.991 20 E CA 0.918 57.395 56.400 0.127 0.000 0.810 20 E CB -0.843 28.902 29.700 0.076 0.000 0.742 20 E HN 0.274 nan 8.360 nan 0.000 0.466 21 R N -0.045 120.509 120.500 0.090 0.000 2.285 21 R HA 0.030 4.370 4.340 0.000 0.000 0.213 21 R C 0.100 176.393 176.300 -0.013 0.000 1.068 21 R CA 0.141 56.242 56.100 0.003 0.000 1.004 21 R CB -0.361 29.890 30.300 -0.081 0.000 0.873 21 R HN 0.208 nan 8.270 nan 0.000 0.467 22 F N 0.891 120.851 119.950 0.018 0.000 2.506 22 F HA -0.033 4.494 4.527 0.000 0.000 0.351 22 F C 1.833 177.642 175.800 0.016 0.000 1.136 22 F CA 0.738 58.749 58.000 0.019 0.000 1.298 22 F CB 0.726 39.732 39.000 0.011 0.000 1.145 22 F HN -0.097 nan 8.300 nan 0.000 0.593 23 Q N 0.329 120.264 119.800 0.224 0.000 2.330 23 Q HA 0.159 4.499 4.340 0.000 0.000 0.254 23 Q C -0.520 175.537 176.000 0.094 0.000 0.777 23 Q CA -0.079 55.801 55.803 0.128 0.000 0.972 23 Q CB 1.678 30.471 28.738 0.092 0.000 1.236 23 Q HN 0.694 nan 8.270 nan 0.000 0.508 24 E N 0.760 121.031 120.200 0.118 0.000 2.522 24 E HA 0.306 4.656 4.350 0.000 0.000 0.315 24 E C -1.795 174.763 176.600 -0.070 0.000 0.917 24 E CA -0.268 56.108 56.400 -0.039 0.000 0.796 24 E CB 1.966 31.628 29.700 -0.064 0.000 1.323 24 E HN -0.104 nan 8.360 nan 0.000 0.397 25 V N 4.578 124.369 119.914 -0.205 0.000 2.547 25 V HA 0.576 4.696 4.120 0.000 0.000 0.299 25 V C -0.673 175.192 176.094 -0.383 0.000 1.040 25 V CA -0.452 61.796 62.300 -0.088 0.000 0.913 25 V CB 0.976 32.804 31.823 0.008 0.000 0.992 25 V HN 0.485 nan 8.190 nan 0.000 0.449 26 F N 4.822 124.819 119.950 0.079 0.000 2.520 26 F HA 0.772 5.299 4.527 0.000 0.000 0.322 26 F C 0.158 175.977 175.800 0.032 0.000 1.103 26 F CA -0.820 57.212 58.000 0.052 0.000 0.926 26 F CB 1.508 40.580 39.000 0.119 0.000 1.154 26 F HN 0.407 nan 8.300 nan 0.000 0.453 27 I N 0.091 120.750 120.570 0.148 0.000 3.145 27 I HA 0.627 4.797 4.170 0.000 0.000 0.313 27 I C -1.004 175.154 176.117 0.069 0.000 1.122 27 I CA -1.858 59.496 61.300 0.090 0.000 0.987 27 I CB 1.853 39.878 38.000 0.043 0.000 1.236 27 I HN 0.262 nan 8.210 nan 0.000 0.453 28 L N 0.879 122.136 121.223 0.057 0.000 2.638 28 L HA 0.283 4.623 4.340 0.000 0.000 0.273 28 L C 0.497 177.387 176.870 0.033 0.000 1.147 28 L CA 0.002 54.872 54.840 0.050 0.000 0.941 28 L CB -1.172 40.923 42.059 0.060 0.000 1.251 28 L HN 0.677 nan 8.230 nan 0.000 0.479 29 K N 3.544 123.959 120.400 0.025 0.000 2.361 29 K HA 0.318 4.638 4.320 0.000 0.000 0.283 29 K C 1.180 177.787 176.600 0.012 0.000 1.078 29 K CA 0.846 57.140 56.287 0.011 0.000 1.041 29 K CB -0.418 32.083 32.500 0.002 0.000 0.932 29 K HN 1.018 nan 8.250 nan 0.000 0.462 30 G N 3.926 112.732 108.800 0.009 0.000 2.141 30 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 30 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 30 G C -0.372 174.535 174.900 0.012 0.000 0.982 30 G CA 0.005 45.110 45.100 0.009 0.000 0.662 30 G HN 0.646 nan 8.290 nan 0.000 0.527 31 R N 0.593 121.103 120.500 0.016 0.000 2.387 31 R HA 0.481 4.821 4.340 0.000 0.000 0.314 31 R C 0.131 176.440 176.300 0.014 0.000 0.958 31 R CA -0.735 55.376 56.100 0.018 0.000 0.846 31 R CB 1.703 32.020 30.300 0.027 0.000 1.147 31 R HN 0.454 nan 8.270 nan 0.000 0.447 32 E N 2.667 122.874 120.200 0.011 0.000 2.392 32 E HA -0.056 4.294 4.350 0.000 0.000 0.264 32 E C -0.853 175.751 176.600 0.008 0.000 1.024 32 E CA 0.128 56.531 56.400 0.006 0.000 0.903 32 E CB 0.748 30.451 29.700 0.006 0.000 0.963 32 E HN 0.424 nan 8.360 nan 0.000 0.432 33 D N 3.632 124.033 120.400 0.000 0.000 2.318 33 D HA 0.111 4.751 4.640 0.000 0.000 0.233 33 D C -0.171 176.123 176.300 -0.011 0.000 1.348 33 D CA -0.388 53.614 54.000 0.004 0.000 0.983 33 D CB 0.911 41.720 40.800 0.014 0.000 1.416 33 D HN 0.450 nan 8.370 nan 0.000 0.558 34 K N 1.162 121.559 120.400 -0.006 0.000 2.211 34 K HA -0.090 4.230 4.320 0.000 0.000 0.204 34 K C 1.892 178.484 176.600 -0.014 0.000 1.047 34 K CA 0.894 57.173 56.287 -0.012 0.000 0.935 34 K CB 0.417 32.916 32.500 -0.000 0.000 0.728 34 K HN 0.191 nan 8.250 nan 0.000 0.452 35 R N 0.593 121.091 120.500 -0.003 0.000 2.093 35 R HA 0.041 4.381 4.340 0.000 0.000 0.224 35 R C 1.886 178.183 176.300 -0.005 0.000 1.101 35 R CA 0.795 56.898 56.100 0.005 0.000 0.979 35 R CB 0.018 30.330 30.300 0.020 0.000 0.877 35 R HN 0.132 nan 8.270 nan 0.000 0.441 36 L N 0.489 121.705 121.223 -0.012 0.000 2.240 36 L HA -0.112 4.228 4.340 0.000 0.000 0.211 36 L C 2.117 178.936 176.870 -0.086 0.000 1.106 36 L CA 0.136 54.962 54.840 -0.023 0.000 0.793 36 L CB -0.257 41.799 42.059 -0.004 0.000 0.927 36 L HN 0.232 nan 8.230 nan 0.000 0.446 37 L N 1.318 122.467 121.223 -0.124 0.000 1.971 37 L HA -0.109 4.231 4.340 0.000 0.000 0.215 37 L C -0.910 175.776 176.870 -0.307 0.000 1.072 37 L CA 2.072 56.749 54.840 -0.272 0.000 0.758 37 L CB -1.331 40.591 42.059 -0.229 0.000 0.889 37 L HN 0.110 nan 8.230 nan 0.000 0.433 38 P HA 0.053 nan 4.420 nan 0.000 0.226 38 P C 0.126 177.402 177.300 -0.040 0.000 1.783 38 P CA 0.535 63.605 63.100 -0.050 0.000 0.980 38 P CB 0.692 32.390 31.700 -0.003 0.000 1.967 39 L N 0.811 121.991 121.223 -0.072 0.000 1.967 39 L HA 0.195 4.535 4.340 0.000 0.000 0.222 39 L C 1.676 178.495 176.870 -0.085 0.000 1.189 39 L CA 0.775 55.580 54.840 -0.058 0.000 1.303 39 L CB -0.704 41.333 42.059 -0.036 0.000 2.607 39 L HN -0.166 nan 8.230 nan 0.000 0.524 40 I N -0.119 120.381 120.570 -0.116 0.000 2.546 40 I HA -0.192 3.978 4.170 0.000 0.000 0.255 40 I C 1.918 178.014 176.117 -0.036 0.000 1.163 40 I CA 1.369 62.605 61.300 -0.107 0.000 1.457 40 I CB -0.134 37.784 38.000 -0.136 0.000 1.092 40 I HN 0.405 nan 8.210 nan 0.000 0.434 41 H N 0.043 119.080 119.070 -0.054 0.000 2.395 41 H HA -0.004 4.552 4.556 0.000 0.000 0.299 41 H C 2.393 177.680 175.328 -0.069 0.000 1.070 41 H CA 0.792 56.809 56.048 -0.052 0.000 1.356 41 H CB 0.156 29.897 29.762 -0.036 0.000 1.401 41 H HN 0.327 nan 8.280 nan 0.000 0.524 42 A N 0.886 123.734 122.820 0.047 0.000 1.972 42 A HA -0.104 4.216 4.320 0.000 0.000 0.219 42 A C 2.191 179.716 177.584 -0.098 0.000 1.169 42 A CA 0.990 53.009 52.037 -0.030 0.000 0.635 42 A CB -0.516 18.454 19.000 -0.051 0.000 0.810 42 A HN 0.301 nan 8.150 nan 0.000 0.446 43 L N -1.227 119.915 121.223 -0.135 0.000 2.313 43 L HA -0.052 4.288 4.340 0.000 0.000 0.214 43 L C 2.475 179.272 176.870 -0.121 0.000 1.119 43 L CA 1.285 56.000 54.840 -0.208 0.000 0.809 43 L CB -0.237 41.668 42.059 -0.257 0.000 0.933 43 L HN 0.575 nan 8.230 nan 0.000 0.449 44 E N 0.293 120.458 120.200 -0.058 0.000 2.140 44 E HA -0.136 4.214 4.350 0.000 0.000 0.191 44 E C 1.998 178.574 176.600 -0.040 0.000 0.973 44 E CA 0.931 57.310 56.400 -0.036 0.000 0.829 44 E CB 0.231 29.935 29.700 0.006 0.000 0.781 44 E HN 0.382 nan 8.360 nan 0.000 0.466 45 S N -0.115 115.562 115.700 -0.038 0.000 2.660 45 S HA 0.031 4.501 4.470 0.000 0.000 0.223 45 S C 1.245 175.821 174.600 -0.041 0.000 0.963 45 S CA 0.162 58.339 58.200 -0.039 0.000 0.932 45 S CB 0.348 63.526 63.200 -0.036 0.000 0.775 45 S HN 0.176 nan 8.310 nan 0.000 0.531 46 Q N -0.285 119.483 119.800 -0.053 0.000 2.140 46 Q HA 0.278 4.618 4.340 0.000 0.000 0.227 46 Q C 1.193 177.168 176.000 -0.041 0.000 0.798 46 Q CA 0.527 56.300 55.803 -0.050 0.000 0.987 46 Q CB 0.896 29.586 28.738 -0.081 0.000 1.161 46 Q HN 0.703 nan 8.270 nan 0.000 0.480 47 G N 0.941 109.715 108.800 -0.042 0.000 2.184 47 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 47 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 47 G C 0.326 175.204 174.900 -0.037 0.000 0.975 47 G CA 0.391 45.471 45.100 -0.034 0.000 0.642 47 G HN 0.218 nan 8.290 nan 0.000 0.536 48 V N 2.236 122.116 119.914 -0.057 0.000 2.403 48 V HA 0.285 4.405 4.120 0.000 0.000 0.265 48 V C 1.444 177.495 176.094 -0.071 0.000 1.034 48 V CA -0.255 62.012 62.300 -0.055 0.000 1.036 48 V CB 1.071 32.834 31.823 -0.100 0.000 1.032 48 V HN 0.347 nan 8.190 nan 0.000 0.478 49 V N 7.619 127.494 119.914 -0.065 0.000 2.681 49 V HA -0.007 4.113 4.120 0.000 0.000 0.306 49 V C 0.253 176.257 176.094 -0.150 0.000 1.077 49 V CA 0.778 63.021 62.300 -0.095 0.000 1.224 49 V CB -0.010 31.756 31.823 -0.095 0.000 0.879 49 V HN 0.615 nan 8.190 nan 0.000 0.494 50 I N 5.004 125.481 120.570 -0.155 0.000 2.466 50 I HA 0.398 4.568 4.170 0.000 0.000 0.289 50 I C -0.242 175.749 176.117 -0.211 0.000 1.026 50 I CA -0.598 60.584 61.300 -0.196 0.000 1.078 50 I CB 1.754 39.681 38.000 -0.120 0.000 1.249 50 I HN 0.541 nan 8.210 nan 0.000 0.429 51 Q N 6.156 125.760 119.800 -0.327 0.000 2.245 51 Q HA 0.589 4.929 4.340 0.000 0.000 0.256 51 Q C -0.853 175.077 176.000 -0.116 0.000 0.942 51 Q CA -0.827 54.834 55.803 -0.237 0.000 0.896 51 Q CB 2.964 31.507 28.738 -0.326 0.000 1.272 51 Q HN 0.568 nan 8.270 nan 0.000 0.442 52 L N 1.350 122.528 121.223 -0.074 0.000 2.276 52 L HA 0.719 5.060 4.340 0.000 0.000 0.286 52 L C -0.052 176.793 176.870 -0.042 0.000 1.061 52 L CA -0.548 54.271 54.840 -0.035 0.000 0.807 52 L CB 1.047 43.087 42.059 -0.031 0.000 1.177 52 L HN 0.634 nan 8.230 nan 0.000 0.429 53 A N 3.098 125.912 122.820 -0.011 0.000 2.532 53 A HA 0.666 4.986 4.320 0.000 0.000 0.290 53 A C -0.849 176.744 177.584 0.015 0.000 1.143 53 A CA -0.836 51.171 52.037 -0.050 0.000 0.728 53 A CB 1.328 20.247 19.000 -0.136 0.000 1.317 53 A HN 0.611 nan 8.150 nan 0.000 0.414 54 N N -0.332 118.387 118.700 0.031 0.000 2.399 54 N HA 0.276 5.016 4.740 0.000 0.000 0.250 54 N C 1.061 176.624 175.510 0.088 0.000 1.272 54 N CA -0.231 52.856 53.050 0.063 0.000 0.928 54 N CB 0.607 39.136 38.487 0.069 0.000 1.158 54 N HN 0.687 nan 8.380 nan 0.000 0.463 55 R N 0.485 121.029 120.500 0.073 0.000 2.096 55 R HA -0.122 4.218 4.340 0.000 0.000 0.235 55 R C 1.857 178.205 176.300 0.080 0.000 1.127 55 R CA 1.321 57.471 56.100 0.083 0.000 0.968 55 R CB -0.066 30.286 30.300 0.086 0.000 0.861 55 R HN 0.628 nan 8.270 nan 0.000 0.440 56 Q N -0.672 119.172 119.800 0.073 0.000 2.030 56 Q HA -0.283 4.058 4.340 0.000 0.000 0.204 56 Q C 1.776 177.801 176.000 0.041 0.000 0.986 56 Q CA 2.107 57.943 55.803 0.054 0.000 0.843 56 Q CB -0.359 28.410 28.738 0.053 0.000 0.904 56 Q HN 0.478 nan 8.270 nan 0.000 0.420 57 Y N 1.104 121.376 120.300 -0.046 0.000 2.053 57 Y HA -0.303 4.247 4.550 0.000 0.000 0.277 57 Y C 2.124 177.936 175.900 -0.147 0.000 1.159 57 Y CA 2.075 60.125 58.100 -0.084 0.000 1.125 57 Y CB -0.449 37.971 38.460 -0.067 0.000 0.969 57 Y HN 0.134 nan 8.280 nan 0.000 0.492 58 L N -0.129 121.079 121.223 -0.026 0.000 2.079 58 L HA -0.260 4.080 4.340 0.000 0.000 0.210 58 L C 1.968 178.679 176.870 -0.266 0.000 1.081 58 L CA 1.853 56.518 54.840 -0.292 0.000 0.752 58 L CB -0.870 40.833 42.059 -0.593 0.000 0.896 58 L HN 0.337 nan 8.230 nan 0.000 0.433 59 D N -0.082 120.290 120.400 -0.048 0.000 2.144 59 D HA -0.159 4.481 4.640 0.000 0.000 0.199 59 D C 2.123 178.383 176.300 -0.067 0.000 0.984 59 D CA 1.060 55.099 54.000 0.064 0.000 0.834 59 D CB 0.058 40.904 40.800 0.077 0.000 0.955 59 D HN 0.430 nan 8.370 nan 0.000 0.465 60 E N 0.331 120.441 120.200 -0.151 0.000 2.076 60 E HA -0.026 4.324 4.350 0.000 0.000 0.190 60 E C 1.500 177.955 176.600 -0.241 0.000 0.979 60 E CA 0.500 56.789 56.400 -0.184 0.000 0.807 60 E CB 0.099 29.679 29.700 -0.201 0.000 0.761 60 E HN 0.105 nan 8.360 nan 0.000 0.454 61 K N 0.715 120.889 120.400 -0.377 0.000 2.522 61 K HA 0.030 4.351 4.320 0.000 0.000 0.194 61 K C 1.185 177.662 176.600 -0.205 0.000 1.026 61 K CA 0.424 56.491 56.287 -0.366 0.000 1.119 61 K CB 0.329 32.448 32.500 -0.635 0.000 0.856 61 K HN 0.036 nan 8.250 nan 0.000 0.513 62 S N -1.258 114.353 115.700 -0.149 0.000 2.728 62 S HA 0.029 4.499 4.470 0.000 0.000 0.257 62 S C -0.093 174.424 174.600 -0.138 0.000 1.060 62 S CA -0.432 57.705 58.200 -0.105 0.000 1.126 62 S CB 0.417 63.547 63.200 -0.118 0.000 1.099 62 S HN 0.216 nan 8.310 nan 0.000 0.617 63 D N 1.973 122.307 120.400 -0.109 0.000 2.848 63 D HA -0.124 4.516 4.640 0.000 0.000 0.245 63 D C 0.789 177.024 176.300 -0.108 0.000 1.122 63 D CA 1.026 54.973 54.000 -0.089 0.000 0.769 63 D CB -1.596 39.173 40.800 -0.052 0.000 1.025 63 D HN 1.150 nan 8.370 nan 0.000 0.423 64 G N -0.214 108.525 108.800 -0.102 0.000 2.356 64 G HA2 -0.086 3.874 3.960 0.000 0.000 0.296 64 G HA3 -0.086 3.874 3.960 0.000 0.000 0.296 64 G C 0.491 175.280 174.900 -0.184 0.000 1.022 64 G CA 1.030 46.064 45.100 -0.111 0.000 0.961 64 G HN 0.955 nan 8.290 nan 0.000 0.510 65 A N -1.046 121.595 122.820 -0.300 0.000 2.264 65 A HA 0.757 5.077 4.320 0.000 0.000 0.304 65 A C 0.630 177.907 177.584 -0.511 0.000 1.100 65 A CA -0.125 51.589 52.037 -0.537 0.000 0.839 65 A CB 1.389 19.603 19.000 -1.310 0.000 1.121 65 A HN 1.068 nan 8.150 nan 0.000 0.496 66 V N 2.663 122.340 119.914 -0.395 0.000 2.223 66 V HA 0.067 4.187 4.120 0.000 0.000 0.249 66 V C 0.860 176.846 176.094 -0.180 0.000 1.233 66 V CA 0.349 62.480 62.300 -0.283 0.000 1.131 66 V CB -1.427 30.343 31.823 -0.088 0.000 1.298 66 V HN 1.031 nan 8.190 nan 0.000 0.498 67 H N 1.401 120.415 119.070 -0.094 0.000 2.559 67 H HA 0.025 4.581 4.556 0.000 0.000 0.273 67 H C 1.116 176.513 175.328 0.116 0.000 1.000 67 H CA 0.153 56.232 56.048 0.052 0.000 1.195 67 H CB -0.550 29.213 29.762 0.002 0.000 1.368 67 H HN 0.617 nan 8.280 nan 0.000 0.592 68 Q N 0.001 119.876 119.800 0.126 0.000 2.461 68 Q HA -0.248 4.092 4.340 0.000 0.000 0.273 68 Q C 1.074 177.200 176.000 0.209 0.000 1.163 68 Q CA 0.639 56.528 55.803 0.143 0.000 0.929 68 Q CB -1.902 26.911 28.738 0.125 0.000 1.334 68 Q HN 0.986 nan 8.270 nan 0.000 0.499 69 G N -0.159 108.855 108.800 0.358 0.000 2.136 69 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 69 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 69 G C -0.036 174.960 174.900 0.161 0.000 0.989 69 G CA 0.193 45.429 45.100 0.227 0.000 0.682 69 G HN 0.571 nan 8.290 nan 0.000 0.522 70 I N 0.579 121.267 120.570 0.197 0.000 2.685 70 I HA 0.617 4.787 4.170 0.000 0.000 0.289 70 I C -0.785 175.467 176.117 0.224 0.000 1.292 70 I CA -1.525 59.880 61.300 0.176 0.000 1.050 70 I CB 1.508 39.601 38.000 0.154 0.000 1.301 70 I HN 0.316 nan 8.210 nan 0.000 0.425 71 I N 4.649 125.362 120.570 0.239 0.000 2.647 71 I HA 0.972 5.142 4.170 0.000 0.000 0.295 71 I C -1.010 175.342 176.117 0.393 0.000 1.078 71 I CA -0.536 60.928 61.300 0.274 0.000 1.048 71 I CB 2.017 40.102 38.000 0.142 0.000 1.239 71 I HN 0.556 nan 8.210 nan 0.000 0.421 72 A N 4.894 127.916 122.820 0.337 0.000 2.454 72 A HA 0.773 5.093 4.320 0.000 0.000 0.302 72 A C -1.030 176.714 177.584 0.268 0.000 1.079 72 A CA -0.885 51.371 52.037 0.364 0.000 0.731 72 A CB 2.025 21.259 19.000 0.389 0.000 1.299 72 A HN 0.850 nan 8.150 nan 0.000 0.413 73 R N 1.749 122.421 120.500 0.286 0.000 2.288 73 R HA 0.582 4.922 4.340 0.000 0.000 0.326 73 R C -1.515 174.830 176.300 0.076 0.000 0.959 73 R CA -0.202 56.007 56.100 0.182 0.000 0.834 73 R CB 0.897 31.352 30.300 0.257 0.000 1.157 73 R HN 0.531 nan 8.270 nan 0.000 0.470 74 V N 4.737 124.629 119.914 -0.036 0.000 2.630 74 V HA 0.293 4.413 4.120 0.000 0.000 0.305 74 V C 0.048 176.109 176.094 -0.056 0.000 1.046 74 V CA -0.887 61.331 62.300 -0.138 0.000 0.934 74 V CB 1.683 33.316 31.823 -0.315 0.000 1.003 74 V HN 0.738 nan 8.190 nan 0.000 0.451 75 K N 4.949 125.327 120.400 -0.037 0.000 2.168 75 K HA 0.426 4.746 4.320 0.000 0.000 0.258 75 K C -2.556 174.041 176.600 -0.004 0.000 1.010 75 K CA -1.321 54.971 56.287 0.008 0.000 0.929 75 K CB 0.733 33.251 32.500 0.030 0.000 0.998 75 K HN 0.421 nan 8.250 nan 0.000 0.479 76 P HA 0.042 nan 4.420 nan 0.000 0.271 76 P C -0.093 177.214 177.300 0.012 0.000 1.216 76 P CA -0.130 62.974 63.100 0.008 0.000 0.776 76 P CB 0.918 32.622 31.700 0.008 0.000 0.881 77 G N 2.919 111.724 108.800 0.010 0.000 2.569 77 G HA2 0.125 4.085 3.960 0.000 0.000 0.249 77 G HA3 0.125 4.085 3.960 0.000 0.000 0.249 77 G C -0.008 174.911 174.900 0.033 0.000 1.216 77 G CA -0.609 44.510 45.100 0.031 0.000 0.845 77 G HN 0.551 nan 8.290 nan 0.000 0.568 78 R N 0.026 120.551 120.500 0.042 0.000 2.640 78 R HA 0.088 4.428 4.340 0.000 0.000 0.270 78 R C 0.052 176.321 176.300 -0.050 0.000 1.024 78 R CA 0.145 56.208 56.100 -0.062 0.000 1.085 78 R CB 0.315 30.532 30.300 -0.138 0.000 0.963 78 R HN 0.537 nan 8.270 nan 0.000 0.426 79 Q N 2.093 121.781 119.800 -0.188 0.000 2.266 79 Q HA 0.323 4.663 4.340 0.000 0.000 0.261 79 Q C -1.781 174.071 176.000 -0.247 0.000 0.985 79 Q CA -0.319 55.443 55.803 -0.070 0.000 0.873 79 Q CB 1.162 29.860 28.738 -0.066 0.000 1.306 79 Q HN 0.471 nan 8.270 nan 0.000 0.447 80 Y N 0.582 120.875 120.300 -0.012 0.000 2.536 80 Y HA 0.519 5.069 4.550 0.000 0.000 0.347 80 Y C -0.249 175.645 175.900 -0.010 0.000 1.000 80 Y CA -0.894 57.201 58.100 -0.008 0.000 1.051 80 Y CB 1.981 40.440 38.460 -0.002 0.000 1.259 80 Y HN 0.439 nan 8.280 nan 0.000 0.468 81 Q N 0.816 120.700 119.800 0.140 0.000 2.351 81 Q HA 0.196 4.536 4.340 0.000 0.000 0.273 81 Q C 0.826 176.875 176.000 0.083 0.000 1.077 81 Q CA -0.646 55.202 55.803 0.076 0.000 0.843 81 Q CB 1.980 30.737 28.738 0.031 0.000 1.367 81 Q HN 0.939 nan 8.270 nan 0.000 0.449 82 E N 1.575 121.805 120.200 0.049 0.000 2.187 82 E HA -0.266 4.084 4.350 0.000 0.000 0.199 82 E C 0.895 177.519 176.600 0.041 0.000 1.004 82 E CA 1.916 58.339 56.400 0.038 0.000 0.813 82 E CB 0.230 29.942 29.700 0.019 0.000 0.736 82 E HN 0.591 nan 8.360 nan 0.000 0.468 83 N N 0.318 119.042 118.700 0.039 0.000 2.354 83 N HA -0.129 4.611 4.740 0.000 0.000 0.179 83 N C 0.781 176.323 175.510 0.052 0.000 1.021 83 N CA 0.904 53.975 53.050 0.036 0.000 0.887 83 N CB -0.173 38.328 38.487 0.023 0.000 0.974 83 N HN 0.181 nan 8.380 nan 0.000 0.437 84 D N 0.664 121.111 120.400 0.078 0.000 2.363 84 D HA 0.007 4.647 4.640 0.000 0.000 0.220 84 D C 1.808 178.209 176.300 0.168 0.000 0.994 84 D CA -0.074 53.995 54.000 0.115 0.000 0.890 84 D CB 0.089 40.964 40.800 0.125 0.000 0.906 84 D HN 0.111 nan 8.370 nan 0.000 0.530 85 L N 1.594 122.888 121.223 0.119 0.000 2.043 85 L HA -0.138 4.202 4.340 0.000 0.000 0.212 85 L C -0.569 176.332 176.870 0.053 0.000 1.075 85 L CA 1.938 56.821 54.840 0.073 0.000 0.752 85 L CB -1.209 40.871 42.059 0.035 0.000 0.891 85 L HN 0.087 nan 8.230 nan 0.000 0.432 86 P HA -0.142 nan 4.420 nan 0.000 0.215 86 P C 0.838 178.165 177.300 0.045 0.000 1.157 86 P CA 1.455 64.578 63.100 0.039 0.000 0.863 86 P CB -0.042 31.678 31.700 0.034 0.000 0.787 87 D N -0.361 120.077 120.400 0.064 0.000 2.221 87 D HA -0.126 4.514 4.640 0.000 0.000 0.204 87 D C 1.929 178.279 176.300 0.084 0.000 0.982 87 D CA 0.638 54.679 54.000 0.068 0.000 0.857 87 D CB -0.756 40.089 40.800 0.074 0.000 0.934 87 D HN 0.112 nan 8.370 nan 0.000 0.475 88 L N 0.421 121.708 121.223 0.107 0.000 2.023 88 L HA 0.002 4.342 4.340 0.000 0.000 0.205 88 L C 1.928 178.789 176.870 -0.015 0.000 1.073 88 L CA 1.370 56.250 54.840 0.067 0.000 0.745 88 L CB -0.564 41.467 42.059 -0.048 0.000 0.900 88 L HN -0.023 nan 8.230 nan 0.000 0.435 89 I N 0.115 120.676 120.570 -0.015 0.000 2.361 89 I HA -0.262 3.908 4.170 0.000 0.000 0.251 89 I C 2.598 178.703 176.117 -0.020 0.000 1.133 89 I CA 1.000 62.285 61.300 -0.024 0.000 1.413 89 I CB -0.814 37.186 38.000 -0.001 0.000 1.073 89 I HN 0.387 nan 8.210 nan 0.000 0.424 90 A N 1.185 124.004 122.820 -0.001 0.000 1.877 90 A HA -0.225 4.095 4.320 0.000 0.000 0.216 90 A C 2.455 180.033 177.584 -0.010 0.000 1.186 90 A CA 2.152 54.189 52.037 0.001 0.000 0.620 90 A CB -0.933 18.076 19.000 0.014 0.000 0.822 90 A HN 0.519 nan 8.150 nan 0.000 0.443 91 S N -1.449 114.246 115.700 -0.008 0.000 2.584 91 S HA 0.159 4.629 4.470 0.000 0.000 0.240 91 S C 0.274 174.842 174.600 -0.054 0.000 0.975 91 S CA 0.319 58.510 58.200 -0.015 0.000 0.949 91 S CB -0.534 62.670 63.200 0.006 0.000 0.761 91 S HN 0.136 nan 8.310 nan 0.000 0.536 92 L N 1.328 122.500 121.223 -0.085 0.000 2.334 92 L HA 0.556 4.896 4.340 0.000 0.000 0.273 92 L C 1.018 177.840 176.870 -0.081 0.000 1.013 92 L CA -0.271 54.483 54.840 -0.144 0.000 0.816 92 L CB 1.570 43.463 42.059 -0.276 0.000 1.278 92 L HN 0.028 nan 8.230 nan 0.000 0.431 93 D N 0.497 120.857 120.400 -0.066 0.000 2.165 93 D HA -0.032 4.608 4.640 0.000 0.000 0.213 93 D C 0.117 176.409 176.300 -0.013 0.000 0.983 93 D CA 1.282 55.266 54.000 -0.027 0.000 0.881 93 D CB 0.439 41.231 40.800 -0.013 0.000 1.028 93 D HN 0.562 nan 8.370 nan 0.000 0.457 94 Q N 0.612 120.414 119.800 0.003 0.000 2.706 94 Q HA 0.348 4.688 4.340 0.000 0.000 0.250 94 Q C -2.377 173.684 176.000 0.101 0.000 1.120 94 Q CA -1.851 53.972 55.803 0.034 0.000 0.972 94 Q CB 1.861 30.613 28.738 0.023 0.000 1.173 94 Q HN 0.202 nan 8.270 nan 0.000 0.522 95 P HA -0.097 nan 4.420 nan 0.000 0.265 95 P C -1.072 176.452 177.300 0.374 0.000 1.187 95 P CA 0.225 63.434 63.100 0.182 0.000 0.766 95 P CB 0.354 32.111 31.700 0.095 0.000 0.820 96 F N 4.574 124.748 119.950 0.374 0.000 2.552 96 F HA 0.422 4.949 4.527 0.000 0.000 0.369 96 F C -1.291 174.540 175.800 0.052 0.000 1.112 96 F CA -1.325 56.738 58.000 0.105 0.000 1.129 96 F CB -0.153 38.797 39.000 -0.082 0.000 1.360 96 F HN 0.064 nan 8.300 nan 0.000 0.473 97 L N 5.240 126.653 121.223 0.318 0.000 2.331 97 L HA 0.563 4.903 4.340 0.000 0.000 0.275 97 L C -1.014 175.885 176.870 0.048 0.000 1.022 97 L CA -1.289 53.611 54.840 0.100 0.000 0.812 97 L CB 2.097 44.209 42.059 0.088 0.000 1.257 97 L HN 0.416 nan 8.230 nan 0.000 0.435 98 L N 3.516 124.710 121.223 -0.047 0.000 2.356 98 L HA 0.615 4.955 4.340 0.000 0.000 0.277 98 L C -0.897 175.954 176.870 -0.032 0.000 0.996 98 L CA 0.017 54.828 54.840 -0.048 0.000 0.822 98 L CB 1.403 43.395 42.059 -0.112 0.000 1.256 98 L HN 0.374 nan 8.230 nan 0.000 0.413 99 I N 6.060 126.621 120.570 -0.015 0.000 2.406 99 I HA 0.375 4.545 4.170 0.000 0.000 0.290 99 I C -0.874 175.231 176.117 -0.019 0.000 0.999 99 I CA -0.645 60.643 61.300 -0.019 0.000 1.124 99 I CB 1.782 39.773 38.000 -0.015 0.000 1.289 99 I HN 0.449 nan 8.210 nan 0.000 0.441 100 L N 5.409 126.619 121.223 -0.022 0.000 2.298 100 L HA 0.366 4.706 4.340 0.000 0.000 0.284 100 L C -0.679 176.180 176.870 -0.019 0.000 1.013 100 L CA -0.407 54.422 54.840 -0.018 0.000 0.824 100 L CB 1.373 43.422 42.059 -0.017 0.000 1.221 100 L HN 0.520 nan 8.230 nan 0.000 0.418 101 D N 3.215 123.603 120.400 -0.019 0.000 2.485 101 D HA 0.459 5.099 4.640 0.000 0.000 0.229 101 D C 0.775 177.065 176.300 -0.017 0.000 1.101 101 D CA 0.182 54.169 54.000 -0.021 0.000 0.906 101 D CB 0.931 41.715 40.800 -0.025 0.000 1.019 101 D HN 0.748 nan 8.370 nan 0.000 0.516 102 G N 2.301 111.092 108.800 -0.015 0.000 2.145 102 G HA2 -0.171 3.789 3.960 0.000 0.000 0.145 102 G HA3 -0.171 3.789 3.960 0.000 0.000 0.145 102 G C -0.015 174.880 174.900 -0.007 0.000 1.017 102 G CA -0.140 44.953 45.100 -0.011 0.000 0.682 102 G HN 0.446 nan 8.290 nan 0.000 0.504 103 V N 2.677 122.588 119.914 -0.006 0.000 2.299 103 V HA 0.391 4.511 4.120 0.000 0.000 0.255 103 V C 1.693 177.788 176.094 0.002 0.000 1.100 103 V CA 0.877 63.177 62.300 -0.000 0.000 0.938 103 V CB 0.482 32.306 31.823 0.001 0.000 1.139 103 V HN 0.640 nan 8.190 nan 0.000 0.490 104 T N -0.688 113.868 114.554 0.003 0.000 3.081 104 T HA 0.046 4.396 4.350 0.000 0.000 0.255 104 T C 0.559 175.266 174.700 0.010 0.000 1.113 104 T CA -0.027 62.076 62.100 0.004 0.000 1.082 104 T CB 0.151 69.019 68.868 0.001 0.000 0.939 104 T HN 0.495 nan 8.240 nan 0.000 0.506 105 D N 2.220 122.631 120.400 0.019 0.000 2.274 105 D HA 0.285 4.925 4.640 0.000 0.000 0.239 105 D C -1.812 174.517 176.300 0.049 0.000 1.104 105 D CA -2.442 51.578 54.000 0.033 0.000 0.840 105 D CB 2.104 42.926 40.800 0.037 0.000 1.100 105 D HN -0.075 nan 8.370 nan 0.000 0.477 106 P HA -0.208 nan 4.420 nan 0.000 0.216 106 P C 1.328 178.659 177.300 0.051 0.000 1.154 106 P CA 1.120 64.243 63.100 0.038 0.000 0.865 106 P CB 0.059 31.780 31.700 0.034 0.000 0.789 107 H N -0.559 118.507 119.070 -0.007 0.000 2.353 107 H HA -0.096 4.460 4.556 0.000 0.000 0.300 107 H C 1.612 176.935 175.328 -0.008 0.000 1.090 107 H CA 1.595 57.639 56.048 -0.007 0.000 1.327 107 H CB -0.397 29.361 29.762 -0.007 0.000 1.383 107 H HN 0.034 nan 8.280 nan 0.000 0.508 108 N N 0.846 119.650 118.700 0.172 0.000 2.188 108 N HA -0.124 4.616 4.740 0.000 0.000 0.184 108 N C 2.251 177.777 175.510 0.027 0.000 1.018 108 N CA 0.720 53.833 53.050 0.104 0.000 0.858 108 N CB -0.502 38.029 38.487 0.073 0.000 0.989 108 N HN 0.290 nan 8.380 nan 0.000 0.426 109 L N 1.212 122.443 121.223 0.013 0.000 2.012 109 L HA -0.025 4.315 4.340 0.000 0.000 0.210 109 L C 2.069 178.919 176.870 -0.033 0.000 1.073 109 L CA 2.001 56.835 54.840 -0.010 0.000 0.748 109 L CB -1.220 40.834 42.059 -0.008 0.000 0.891 109 L HN 0.141 nan 8.230 nan 0.000 0.431 110 G N -1.050 107.715 108.800 -0.058 0.000 2.433 110 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 110 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 110 G C 1.631 176.475 174.900 -0.093 0.000 1.186 110 G CA 1.067 46.114 45.100 -0.089 0.000 0.779 110 G HN 0.694 nan 8.290 nan 0.000 0.543 111 A N -0.145 122.605 122.820 -0.116 0.000 1.948 111 A HA -0.160 4.160 4.320 0.000 0.000 0.220 111 A C 2.571 180.137 177.584 -0.030 0.000 1.177 111 A CA 1.975 53.967 52.037 -0.076 0.000 0.636 111 A CB -1.064 17.919 19.000 -0.027 0.000 0.815 111 A HN 0.439 nan 8.150 nan 0.000 0.449 112 C N -1.162 118.125 119.300 -0.021 0.000 2.450 112 C HA 0.060 4.520 4.460 0.000 0.000 0.279 112 C C 2.630 177.603 174.990 -0.028 0.000 1.335 112 C CA 0.801 59.811 59.018 -0.014 0.000 1.749 112 C CB -1.411 26.322 27.740 -0.013 0.000 1.963 112 C HN 0.635 nan 8.230 nan 0.000 0.501 113 L N 0.236 121.436 121.223 -0.039 0.000 2.027 113 L HA -0.137 4.203 4.340 0.000 0.000 0.206 113 L C 2.851 179.698 176.870 -0.040 0.000 1.074 113 L CA 1.414 56.226 54.840 -0.047 0.000 0.745 113 L CB -0.699 41.333 42.059 -0.046 0.000 0.898 113 L HN 0.319 nan 8.230 nan 0.000 0.433 114 R N -0.089 120.391 120.500 -0.033 0.000 2.094 114 R HA -0.199 4.141 4.340 0.000 0.000 0.239 114 R C 2.425 178.732 176.300 0.012 0.000 1.137 114 R CA 2.166 58.255 56.100 -0.018 0.000 0.943 114 R CB -0.203 30.080 30.300 -0.027 0.000 0.850 114 R HN 0.227 nan 8.270 nan 0.000 0.433 115 S N 0.156 115.872 115.700 0.026 0.000 2.382 115 S HA -0.141 4.329 4.470 0.000 0.000 0.228 115 S C 1.913 176.554 174.600 0.068 0.000 1.027 115 S CA 1.099 59.358 58.200 0.098 0.000 0.991 115 S CB -0.186 63.072 63.200 0.096 0.000 0.823 115 S HN 0.576 nan 8.310 nan 0.000 0.469 116 A N 1.596 124.396 122.820 -0.033 0.000 1.877 116 A HA -0.185 4.135 4.320 0.000 0.000 0.216 116 A C 1.887 179.376 177.584 -0.159 0.000 1.186 116 A CA 1.973 53.924 52.037 -0.143 0.000 0.620 116 A CB -0.921 17.990 19.000 -0.148 0.000 0.822 116 A HN 0.535 nan 8.150 nan 0.000 0.443 117 D N -0.462 119.887 120.400 -0.085 0.000 2.117 117 D HA -0.027 4.613 4.640 0.000 0.000 0.197 117 D C 1.969 178.249 176.300 -0.033 0.000 0.987 117 D CA 1.523 55.482 54.000 -0.068 0.000 0.829 117 D CB -0.154 40.627 40.800 -0.032 0.000 0.961 117 D HN 0.348 nan 8.370 nan 0.000 0.460 118 A N 0.232 123.076 122.820 0.039 0.000 1.969 118 A HA 0.085 4.405 4.320 0.000 0.000 0.218 118 A C 2.295 179.919 177.584 0.066 0.000 1.169 118 A CA 1.770 53.890 52.037 0.138 0.000 0.635 118 A CB -0.824 18.346 19.000 0.285 0.000 0.810 118 A HN 0.341 nan 8.150 nan 0.000 0.445 119 A N -1.796 120.962 122.820 -0.104 0.000 2.067 119 A HA 0.384 4.705 4.320 0.000 0.000 0.217 119 A C 1.778 179.212 177.584 -0.250 0.000 1.156 119 A CA 1.419 53.224 52.037 -0.387 0.000 0.683 119 A CB -0.740 17.987 19.000 -0.455 0.000 0.808 119 A HN 1.930 nan 8.150 nan 0.000 0.455 120 G N -1.376 107.272 108.800 -0.253 0.000 2.167 120 G HA2 -0.101 3.859 3.960 0.000 0.000 0.194 120 G HA3 -0.101 3.859 3.960 0.000 0.000 0.194 120 G C -0.062 174.550 174.900 -0.479 0.000 1.027 120 G CA -0.075 44.888 45.100 -0.228 0.000 0.717 120 G HN 0.705 nan 8.290 nan 0.000 0.501 121 V N 0.401 119.933 119.914 -0.637 0.000 2.555 121 V HA 0.302 4.422 4.120 0.000 0.000 0.286 121 V C 1.682 177.480 176.094 -0.494 0.000 1.044 121 V CA 0.394 62.230 62.300 -0.774 0.000 1.026 121 V CB 0.965 32.389 31.823 -0.664 0.000 0.981 121 V HN 0.528 nan 8.190 nan 0.000 0.480 122 H N 2.748 121.734 119.070 -0.141 0.000 2.436 122 H HA 0.469 5.025 4.556 0.000 0.000 0.294 122 H C 0.671 175.913 175.328 -0.142 0.000 1.048 122 H CA 0.910 56.899 56.048 -0.098 0.000 1.353 122 H CB 0.317 30.047 29.762 -0.053 0.000 1.414 122 H HN 0.742 nan 8.280 nan 0.000 0.536 123 A N 0.076 122.857 122.820 -0.066 0.000 2.605 123 A HA 0.516 4.836 4.320 0.000 0.000 0.294 123 A C -1.638 175.885 177.584 -0.101 0.000 1.062 123 A CA -0.664 51.310 52.037 -0.105 0.000 0.682 123 A CB 1.167 20.075 19.000 -0.153 0.000 1.278 123 A HN -0.018 nan 8.150 nan 0.000 0.410 124 V N 2.288 122.148 119.914 -0.089 0.000 2.409 124 V HA 0.465 4.585 4.120 0.000 0.000 0.291 124 V C -0.424 175.639 176.094 -0.052 0.000 1.020 124 V CA -0.178 62.079 62.300 -0.072 0.000 0.848 124 V CB 1.273 33.054 31.823 -0.069 0.000 0.990 124 V HN 0.674 nan 8.190 nan 0.000 0.430 125 I N 5.974 126.519 120.570 -0.041 0.000 2.377 125 I HA 0.631 4.801 4.170 0.000 0.000 0.293 125 I C -0.361 175.741 176.117 -0.025 0.000 0.987 125 I CA -0.705 60.577 61.300 -0.030 0.000 1.185 125 I CB 1.870 39.855 38.000 -0.026 0.000 1.341 125 I HN 0.518 nan 8.210 nan 0.000 0.455 126 V N 4.554 124.455 119.914 -0.021 0.000 2.876 126 V HA 0.686 4.806 4.120 0.000 0.000 0.312 126 V C -2.792 173.291 176.094 -0.018 0.000 1.085 126 V CA -2.343 59.945 62.300 -0.020 0.000 0.945 126 V CB 1.845 33.658 31.823 -0.017 0.000 1.017 126 V HN 0.474 nan 8.190 nan 0.000 0.428 127 P HA 0.304 nan 4.420 nan 0.000 0.275 127 P C 0.041 177.331 177.300 -0.016 0.000 1.227 127 P CA -0.246 62.840 63.100 -0.022 0.000 0.781 127 P CB 1.413 33.096 31.700 -0.028 0.000 0.906 128 K N 1.322 121.714 120.400 -0.014 0.000 2.209 128 K HA -0.124 4.196 4.320 0.000 0.000 0.204 128 K C 1.201 177.795 176.600 -0.011 0.000 1.048 128 K CA 1.382 57.662 56.287 -0.010 0.000 0.940 128 K CB 0.010 32.505 32.500 -0.009 0.000 0.729 128 K HN 0.501 nan 8.250 nan 0.000 0.451 129 D N 0.198 120.591 120.400 -0.013 0.000 2.394 129 D HA -0.016 4.624 4.640 0.000 0.000 0.237 129 D C 0.803 177.096 176.300 -0.012 0.000 1.028 129 D CA 0.613 54.605 54.000 -0.012 0.000 0.937 129 D CB 0.151 40.943 40.800 -0.014 0.000 1.072 129 D HN -0.010 nan 8.370 nan 0.000 0.457 130 R N 1.450 121.941 120.500 -0.014 0.000 4.902 130 R HA 0.093 4.433 4.340 0.000 0.000 0.201 130 R C 0.071 176.364 176.300 -0.012 0.000 2.020 130 R CA -0.013 56.079 56.100 -0.013 0.000 1.674 130 R CB -0.246 30.045 30.300 -0.016 0.000 1.349 130 R HN 0.166 nan 8.270 nan 0.000 0.813 131 S N -1.827 113.868 115.700 -0.009 0.000 2.752 131 S HA 0.746 5.216 4.470 0.000 0.000 0.284 131 S C -0.846 173.751 174.600 -0.004 0.000 1.189 131 S CA -0.944 57.251 58.200 -0.007 0.000 0.835 131 S CB 1.631 64.826 63.200 -0.010 0.000 1.192 131 S HN 0.174 nan 8.310 nan 0.000 0.506 132 A N 0.093 122.911 122.820 -0.003 0.000 2.282 132 A HA 0.829 5.149 4.320 0.000 0.000 0.324 132 A C -0.823 176.760 177.584 -0.002 0.000 1.119 132 A CA -0.756 51.281 52.037 0.000 0.000 0.880 132 A CB 0.775 19.778 19.000 0.005 0.000 1.294 132 A HN 0.659 nan 8.150 nan 0.000 0.493 133 Q N 0.121 119.920 119.800 -0.000 0.000 2.256 133 Q HA 0.295 4.636 4.340 0.000 0.000 0.257 133 Q C -1.030 174.968 176.000 -0.004 0.000 0.936 133 Q CA -0.755 55.046 55.803 -0.002 0.000 0.903 133 Q CB 1.765 30.502 28.738 -0.001 0.000 1.263 133 Q HN 0.573 nan 8.270 nan 0.000 0.440 134 L N 4.721 125.941 121.223 -0.006 0.000 2.436 134 L HA 0.034 4.374 4.340 0.000 0.000 0.244 134 L C 0.318 177.183 176.870 -0.008 0.000 1.396 134 L CA 0.427 55.261 54.840 -0.009 0.000 1.217 134 L CB -1.167 40.886 42.059 -0.009 0.000 1.420 134 L HN 0.563 nan 8.230 nan 0.000 0.434 135 N N 0.615 119.311 118.700 -0.006 0.000 2.443 135 N HA 0.389 5.129 4.740 0.000 0.000 0.294 135 N C 1.239 176.745 175.510 -0.006 0.000 1.289 135 N CA -0.233 52.815 53.050 -0.004 0.000 0.966 135 N CB 0.425 38.912 38.487 -0.000 0.000 1.122 135 N HN 0.187 nan 8.380 nan 0.000 0.569 136 A N -0.243 122.576 122.820 -0.003 0.000 1.940 136 A HA -0.164 4.156 4.320 0.000 0.000 0.219 136 A C 2.148 179.729 177.584 -0.004 0.000 1.176 136 A CA 2.101 54.137 52.037 -0.002 0.000 0.631 136 A CB -1.477 17.524 19.000 0.002 0.000 0.814 136 A HN 0.778 nan 8.150 nan 0.000 0.446 137 T N 0.145 114.698 114.554 -0.001 0.000 2.668 137 T HA 0.043 4.393 4.350 0.000 0.000 0.262 137 T C 2.322 177.002 174.700 -0.033 0.000 1.045 137 T CA 1.641 63.740 62.100 -0.002 0.000 1.152 137 T CB -0.614 68.267 68.868 0.022 0.000 0.864 137 T HN 0.610 nan 8.240 nan 0.000 0.419 138 A N 1.804 124.605 122.820 -0.031 0.000 1.917 138 A HA -0.196 4.124 4.320 0.000 0.000 0.219 138 A C 2.253 179.803 177.584 -0.057 0.000 1.182 138 A CA 1.858 53.863 52.037 -0.054 0.000 0.633 138 A CB -0.554 18.427 19.000 -0.031 0.000 0.819 138 A HN 0.463 nan 8.150 nan 0.000 0.448 139 K N -0.691 119.687 120.400 -0.037 0.000 2.097 139 K HA -0.158 4.162 4.320 0.000 0.000 0.206 139 K C 2.227 178.803 176.600 -0.039 0.000 1.049 139 K CA 1.667 57.934 56.287 -0.034 0.000 0.933 139 K CB -0.132 32.355 32.500 -0.021 0.000 0.717 139 K HN 0.506 nan 8.250 nan 0.000 0.442 140 K N 0.721 121.099 120.400 -0.038 0.000 2.025 140 K HA -0.092 4.228 4.320 0.000 0.000 0.207 140 K C 1.863 178.426 176.600 -0.062 0.000 1.049 140 K CA 0.948 57.214 56.287 -0.035 0.000 0.933 140 K CB 0.154 32.642 32.500 -0.019 0.000 0.714 140 K HN -0.092 nan 8.250 nan 0.000 0.438 141 V N 1.131 120.980 119.914 -0.108 0.000 2.626 141 V HA -0.158 3.962 4.120 0.000 0.000 0.252 141 V C 2.143 178.160 176.094 -0.128 0.000 1.067 141 V CA 1.690 63.884 62.300 -0.176 0.000 1.081 141 V CB -0.400 31.203 31.823 -0.367 0.000 0.686 141 V HN 0.423 nan 8.190 nan 0.000 0.468 142 A N -1.818 120.946 122.820 -0.093 0.000 2.178 142 A HA -0.191 4.129 4.320 0.000 0.000 0.218 142 A C 1.620 179.174 177.584 -0.050 0.000 1.157 142 A CA 0.919 52.916 52.037 -0.067 0.000 0.689 142 A CB -0.997 17.971 19.000 -0.052 0.000 0.787 142 A HN 0.621 nan 8.150 nan 0.000 0.465 143 C N -1.942 117.328 119.300 -0.050 0.000 3.886 143 C HA -0.124 4.336 4.460 0.000 0.000 0.295 143 C C 1.860 176.835 174.990 -0.026 0.000 1.411 143 C CA 0.772 59.768 59.018 -0.036 0.000 2.059 143 C CB -2.348 25.372 27.740 -0.033 0.000 1.329 143 C HN 2.023 nan 8.230 nan 0.000 0.670 144 G N -1.334 107.446 108.800 -0.033 0.000 2.284 144 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 144 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 144 G C 1.052 175.934 174.900 -0.029 0.000 1.009 144 G CA 0.967 46.048 45.100 -0.032 0.000 0.625 144 G HN 1.859 nan 8.290 nan 0.000 0.501 145 A N 0.995 123.799 122.820 -0.026 0.000 2.019 145 A HA 0.410 4.730 4.320 0.000 0.000 0.219 145 A C 2.817 180.383 177.584 -0.030 0.000 1.164 145 A CA 2.726 54.746 52.037 -0.028 0.000 0.644 145 A CB -0.834 18.147 19.000 -0.031 0.000 0.805 145 A HN 1.899 nan 8.150 nan 0.000 0.449 146 A N 0.547 123.348 122.820 -0.031 0.000 1.948 146 A HA -0.168 4.152 4.320 0.000 0.000 0.220 146 A C 1.522 179.094 177.584 -0.020 0.000 1.177 146 A CA 1.718 53.739 52.037 -0.027 0.000 0.636 146 A CB -0.320 18.663 19.000 -0.028 0.000 0.815 146 A HN 0.583 nan 8.150 nan 0.000 0.449 147 E N -0.132 120.053 120.200 -0.024 0.000 2.496 147 E HA 0.130 4.480 4.350 0.000 0.000 0.202 147 E C 0.680 177.269 176.600 -0.019 0.000 1.021 147 E CA 0.758 57.146 56.400 -0.021 0.000 1.015 147 E CB -0.380 29.300 29.700 -0.032 0.000 1.102 147 E HN 0.659 nan 8.360 nan 0.000 0.452 148 S N -1.299 114.392 115.700 -0.015 0.000 2.692 148 S HA 0.171 4.641 4.470 0.000 0.000 0.269 148 S C 0.542 175.139 174.600 -0.006 0.000 1.080 148 S CA -0.232 57.962 58.200 -0.011 0.000 1.058 148 S CB 0.450 63.638 63.200 -0.019 0.000 0.982 148 S HN 0.010 nan 8.310 nan 0.000 0.534 149 V N 5.123 125.026 119.914 -0.018 0.000 2.357 149 V HA 0.531 4.651 4.120 0.000 0.000 0.284 149 V C -2.551 173.531 176.094 -0.020 0.000 1.018 149 V CA -2.069 60.212 62.300 -0.033 0.000 0.841 149 V CB 1.327 33.112 31.823 -0.064 0.000 0.991 149 V HN 0.295 nan 8.190 nan 0.000 0.437 150 P HA 0.161 nan 4.420 nan 0.000 0.271 150 P C -0.834 176.450 177.300 -0.026 0.000 1.216 150 P CA -0.260 62.846 63.100 0.010 0.000 0.771 150 P CB 1.522 33.216 31.700 -0.010 0.000 0.864 151 L N 5.082 126.307 121.223 0.003 0.000 2.295 151 L HA 0.423 4.763 4.340 0.000 0.000 0.281 151 L C -0.561 176.315 176.870 0.009 0.000 1.018 151 L CA -0.515 54.320 54.840 -0.009 0.000 0.841 151 L CB 0.227 42.281 42.059 -0.007 0.000 1.218 151 L HN 0.196 nan 8.230 nan 0.000 0.424 152 I N 5.297 125.865 120.570 -0.004 0.000 2.297 152 I HA 0.393 4.563 4.170 0.000 0.000 0.291 152 I C 0.343 176.464 176.117 0.006 0.000 1.033 152 I CA -0.423 60.886 61.300 0.015 0.000 1.253 152 I CB 0.522 38.525 38.000 0.004 0.000 1.396 152 I HN 0.474 nan 8.210 nan 0.000 0.476 153 R N 4.641 125.148 120.500 0.012 0.000 2.438 153 R HA 0.529 4.869 4.340 0.000 0.000 0.287 153 R C -0.783 175.519 176.300 0.003 0.000 1.077 153 R CA -0.455 55.646 56.100 0.003 0.000 1.034 153 R CB 1.613 31.915 30.300 0.003 0.000 0.993 153 R HN 0.355 nan 8.270 nan 0.000 0.459 154 V N 2.524 122.435 119.914 -0.006 0.000 2.638 154 V HA 0.050 4.170 4.120 0.000 0.000 0.306 154 V C 1.009 177.094 176.094 -0.014 0.000 1.052 154 V CA -0.264 62.031 62.300 -0.008 0.000 0.885 154 V CB 2.146 33.962 31.823 -0.013 0.000 0.999 154 V HN 0.908 nan 8.190 nan 0.000 0.424 155 T N 3.651 118.198 114.554 -0.012 0.000 2.544 155 T HA -0.195 4.155 4.350 0.000 0.000 0.264 155 T C 0.795 175.481 174.700 -0.024 0.000 1.096 155 T CA 2.029 64.120 62.100 -0.015 0.000 1.181 155 T CB -0.189 68.672 68.868 -0.011 0.000 0.864 155 T HN 0.709 nan 8.240 nan 0.000 0.415 156 N N 0.499 119.180 118.700 -0.031 0.000 2.442 156 N HA 0.186 4.926 4.740 0.000 0.000 0.274 156 N C 0.463 175.933 175.510 -0.066 0.000 1.002 156 N CA -0.442 52.579 53.050 -0.048 0.000 0.910 156 N CB 1.297 39.754 38.487 -0.050 0.000 1.244 156 N HN -0.016 nan 8.380 nan 0.000 0.492 157 L N 5.177 126.354 121.223 -0.077 0.000 2.042 157 L HA -0.063 4.277 4.340 0.000 0.000 0.210 157 L C 2.341 179.123 176.870 -0.147 0.000 1.076 157 L CA 2.056 56.843 54.840 -0.089 0.000 0.749 157 L CB -0.795 41.217 42.059 -0.079 0.000 0.893 157 L HN 0.787 nan 8.230 nan 0.000 0.432 158 A N -0.705 121.972 122.820 -0.239 0.000 1.902 158 A HA -0.255 4.065 4.320 0.000 0.000 0.217 158 A C 2.526 179.928 177.584 -0.304 0.000 1.181 158 A CA 1.797 53.534 52.037 -0.499 0.000 0.623 158 A CB -0.597 17.969 19.000 -0.724 0.000 0.818 158 A HN 0.474 nan 8.150 nan 0.000 0.443 159 R N -0.631 119.776 120.500 -0.155 0.000 2.092 159 R HA -0.047 4.293 4.340 0.000 0.000 0.231 159 R C 0.734 177.015 176.300 -0.032 0.000 1.119 159 R CA 1.447 57.512 56.100 -0.058 0.000 0.970 159 R CB -0.495 29.784 30.300 -0.036 0.000 0.864 159 R HN 0.456 nan 8.270 nan 0.000 0.440 165 Q N 1.213 121.038 119.800 0.043 0.000 2.291 165 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 165 Q C 1.128 177.157 176.000 0.049 0.000 0.976 165 Q CA 1.521 57.352 55.803 0.047 0.000 0.875 165 Q CB 0.096 28.855 28.738 0.035 0.000 0.927 165 Q HN 0.488 nan 8.270 nan 0.000 0.450 166 E N 0.235 120.460 120.200 0.041 0.000 2.481 166 E HA -0.072 4.278 4.350 0.000 0.000 0.195 166 E C 0.739 177.361 176.600 0.036 0.000 1.047 166 E CA 0.269 56.691 56.400 0.037 0.000 0.867 166 E CB 0.375 30.093 29.700 0.031 0.000 0.858 166 E HN 0.213 nan 8.360 nan 0.000 0.513 167 E N 0.513 120.737 120.200 0.040 0.000 2.451 167 E HA 0.056 4.406 4.350 0.000 0.000 0.194 167 E C -0.271 176.358 176.600 0.048 0.000 1.027 167 E CA -0.205 56.218 56.400 0.038 0.000 0.914 167 E CB 0.147 29.867 29.700 0.034 0.000 1.054 167 E HN 0.125 nan 8.360 nan 0.000 0.461 168 N N 0.268 119.004 118.700 0.060 0.000 2.776 168 N HA -0.178 4.562 4.740 0.000 0.000 0.250 168 N C -0.872 174.704 175.510 0.109 0.000 1.112 168 N CA 0.302 53.400 53.050 0.079 0.000 0.733 168 N CB -1.216 37.306 38.487 0.058 0.000 1.097 168 N HN 0.198 nan 8.380 nan 0.000 0.558 169 I N 0.272 120.908 120.570 0.109 0.000 2.342 169 I HA 0.102 4.272 4.170 0.000 0.000 0.291 169 I C 0.502 176.735 176.117 0.193 0.000 1.010 169 I CA -0.498 60.885 61.300 0.137 0.000 1.308 169 I CB 0.521 38.580 38.000 0.098 0.000 1.400 169 I HN 0.179 nan 8.210 nan 0.000 0.488 170 W N 8.766 130.078 121.300 0.021 0.000 2.437 170 W HA 0.371 5.031 4.660 0.000 0.000 0.312 170 W C -1.019 175.519 176.519 0.031 0.000 1.242 170 W CA -0.606 56.752 57.345 0.021 0.000 1.340 170 W CB 0.592 30.058 29.460 0.011 0.000 1.327 170 W HN 0.370 nan 8.180 nan 0.000 0.476 171 I N 7.370 127.753 120.570 -0.311 0.000 2.325 171 I HA 0.145 4.315 4.170 0.000 0.000 0.291 171 I C -0.016 175.875 176.117 -0.376 0.000 1.019 171 I CA -0.670 60.483 61.300 -0.246 0.000 1.302 171 I CB 1.047 38.953 38.000 -0.158 0.000 1.401 171 I HN -0.052 nan 8.210 nan 0.000 0.485 172 V N 4.940 124.752 119.914 -0.170 0.000 2.581 172 V HA 0.803 4.923 4.120 0.000 0.000 0.303 172 V C 0.401 176.455 176.094 -0.067 0.000 1.041 172 V CA -0.513 61.719 62.300 -0.113 0.000 0.907 172 V CB 1.778 33.617 31.823 0.026 0.000 0.994 172 V HN 0.916 nan 8.190 nan 0.000 0.442 173 G N 1.088 109.844 108.800 -0.072 0.000 2.662 173 G HA2 0.606 4.566 3.960 0.000 0.000 0.302 173 G HA3 0.606 4.566 3.960 0.000 0.000 0.302 173 G C -0.412 174.452 174.900 -0.060 0.000 1.389 173 G CA -0.409 44.658 45.100 -0.055 0.000 0.998 173 G HN 0.803 nan 8.290 nan 0.000 0.502 174 T N -1.013 113.511 114.554 -0.049 0.000 2.869 174 T HA 0.747 5.097 4.350 0.000 0.000 0.295 174 T C 0.130 174.797 174.700 -0.056 0.000 0.987 174 T CA 0.161 62.226 62.100 -0.059 0.000 1.109 174 T CB 1.643 70.483 68.868 -0.046 0.000 0.932 174 T HN 2.019 nan 8.240 nan 0.000 0.518 175 A N 1.781 124.562 122.820 -0.066 0.000 2.594 175 A HA 0.667 4.987 4.320 0.000 0.000 0.301 175 A C 0.882 178.431 177.584 -0.058 0.000 1.022 175 A CA -0.435 51.571 52.037 -0.053 0.000 0.738 175 A CB 0.173 19.144 19.000 -0.047 0.000 1.263 175 A HN 1.160 nan 8.150 nan 0.000 0.409 176 G N 0.063 108.838 108.800 -0.043 0.000 2.470 176 G HA2 0.014 3.974 3.960 0.000 0.000 0.220 176 G HA3 0.014 3.974 3.960 0.000 0.000 0.220 176 G C 0.451 175.329 174.900 -0.035 0.000 1.121 176 G CA 1.282 46.359 45.100 -0.038 0.000 0.766 176 G HN 0.815 nan 8.290 nan 0.000 0.553 177 E N 0.592 120.772 120.200 -0.034 0.000 2.352 177 E HA 0.452 4.802 4.350 0.000 0.000 0.197 177 E C 0.661 177.242 176.600 -0.032 0.000 1.224 177 E CA 0.106 56.491 56.400 -0.026 0.000 1.118 177 E CB 0.103 29.790 29.700 -0.021 0.000 1.198 177 E HN 0.389 nan 8.360 nan 0.000 0.454 178 A N 0.475 123.264 122.820 -0.051 0.000 2.374 178 A HA 0.369 4.689 4.320 0.000 0.000 0.317 178 A C 0.121 177.676 177.584 -0.048 0.000 1.094 178 A CA -0.905 51.086 52.037 -0.076 0.000 0.765 178 A CB 1.158 20.055 19.000 -0.171 0.000 1.268 178 A HN -0.014 nan 8.150 nan 0.000 0.438 179 D N 1.135 121.545 120.400 0.017 0.000 2.074 179 D HA -0.063 4.577 4.640 0.000 0.000 0.221 179 D C 0.499 176.864 176.300 0.108 0.000 0.972 179 D CA 1.409 55.479 54.000 0.117 0.000 0.901 179 D CB -0.928 40.029 40.800 0.262 0.000 1.047 179 D HN 0.798 nan 8.370 nan 0.000 0.453 180 H N 0.950 120.035 119.070 0.025 0.000 2.836 180 H HA 0.174 4.730 4.556 0.000 0.000 0.368 180 H C 0.692 176.029 175.328 0.013 0.000 1.164 180 H CA 0.092 56.158 56.048 0.030 0.000 1.425 180 H CB -0.382 29.407 29.762 0.045 0.000 1.414 180 H HN 0.127 nan 8.280 nan 0.000 0.614 181 T N -1.210 113.374 114.554 0.050 0.000 2.770 181 T HA 0.236 4.586 4.350 0.000 0.000 0.281 181 T C 1.810 176.454 174.700 -0.094 0.000 0.981 181 T CA -0.315 61.747 62.100 -0.064 0.000 0.955 181 T CB 0.452 69.309 68.868 -0.019 0.000 1.060 181 T HN 0.734 nan 8.240 nan 0.000 0.531 182 L N -1.249 119.825 121.223 -0.249 0.000 2.376 182 L HA 0.135 4.475 4.340 0.000 0.000 0.219 182 L C 1.564 178.406 176.870 -0.046 0.000 1.133 182 L CA 0.824 55.550 54.840 -0.190 0.000 0.816 182 L CB -0.806 41.086 42.059 -0.278 0.000 0.933 182 L HN 0.538 nan 8.230 nan 0.000 0.449 183 Y N 1.042 121.384 120.300 0.070 0.000 2.578 183 Y HA 0.105 4.655 4.550 0.000 0.000 0.297 183 Y C 1.338 177.285 175.900 0.080 0.000 1.176 183 Y CA 0.117 58.257 58.100 0.067 0.000 1.315 183 Y CB -0.468 38.023 38.460 0.052 0.000 1.031 183 Y HN 0.489 nan 8.280 nan 0.000 0.524 184 Q N -0.304 119.641 119.800 0.241 0.000 2.155 184 Q HA 0.218 4.558 4.340 0.000 0.000 0.273 184 Q C 0.171 176.310 176.000 0.232 0.000 0.857 184 Q CA -0.252 55.673 55.803 0.204 0.000 1.116 184 Q CB 0.760 29.626 28.738 0.213 0.000 1.209 184 Q HN 0.224 nan 8.270 nan 0.000 0.460 185 S N -0.803 115.031 115.700 0.222 0.000 2.739 185 S HA 0.608 5.078 4.470 0.000 0.000 0.306 185 S C -0.412 174.271 174.600 0.140 0.000 1.115 185 S CA -0.858 57.483 58.200 0.235 0.000 0.985 185 S CB 2.510 65.853 63.200 0.239 0.000 1.133 185 S HN 0.174 nan 8.310 nan 0.000 0.541 189 G N 1.355 110.094 108.800 -0.103 0.000 2.525 189 G HA2 -0.141 3.819 3.960 0.000 0.000 0.248 189 G HA3 -0.141 3.819 3.960 0.000 0.000 0.248 189 G C -0.657 174.230 174.900 -0.021 0.000 1.238 189 G CA -0.215 44.848 45.100 -0.062 0.000 0.926 189 G HN 1.087 nan 8.290 nan 0.000 0.574 190 R N 0.029 120.543 120.500 0.024 0.000 2.288 190 R HA 0.492 4.832 4.340 0.000 0.000 0.330 190 R C -0.324 176.050 176.300 0.124 0.000 1.069 190 R CA -0.223 55.920 56.100 0.072 0.000 0.941 190 R CB 0.788 31.135 30.300 0.078 0.000 0.998 190 R HN 0.612 nan 8.270 nan 0.000 0.452 191 L N 1.636 122.934 121.223 0.125 0.000 2.388 191 L HA 0.708 5.048 4.340 0.000 0.000 0.264 191 L C -1.410 175.582 176.870 0.203 0.000 0.998 191 L CA -0.610 54.328 54.840 0.163 0.000 0.817 191 L CB 2.299 44.396 42.059 0.063 0.000 1.338 191 L HN 0.712 nan 8.230 nan 0.000 0.414 192 A N 4.429 127.351 122.820 0.170 0.000 2.385 192 A HA 0.666 4.986 4.320 0.000 0.000 0.290 192 A C -1.794 175.854 177.584 0.106 0.000 1.094 192 A CA -0.412 51.706 52.037 0.136 0.000 0.729 192 A CB 1.061 20.108 19.000 0.077 0.000 1.194 192 A HN 0.765 nan 8.150 nan 0.000 0.442 193 L N 3.981 125.281 121.223 0.127 0.000 2.307 193 L HA 0.781 5.121 4.340 0.000 0.000 0.282 193 L C -0.456 176.436 176.870 0.036 0.000 1.051 193 L CA 0.038 54.932 54.840 0.090 0.000 0.804 193 L CB 1.518 43.659 42.059 0.137 0.000 1.197 193 L HN 0.493 nan 8.230 nan 0.000 0.431 197 A N -0.220 122.594 122.820 -0.010 0.000 2.466 197 A HA 0.460 4.780 4.320 0.000 0.000 0.238 197 A C 1.328 178.908 177.584 -0.008 0.000 1.074 197 A CA 1.006 53.039 52.037 -0.007 0.000 0.774 197 A CB 0.274 19.270 19.000 -0.008 0.000 1.015 197 A HN 0.983 nan 8.150 nan 0.000 0.498 198 E N 1.279 121.476 120.200 -0.006 0.000 2.147 198 E HA -0.240 4.110 4.350 0.000 0.000 0.199 198 E C 1.571 178.166 176.600 -0.009 0.000 1.005 198 E CA 1.882 58.278 56.400 -0.007 0.000 0.810 198 E CB -0.128 29.569 29.700 -0.005 0.000 0.736 198 E HN 0.836 nan 8.360 nan 0.000 0.460 199 G N 0.110 108.905 108.800 -0.009 0.000 2.763 199 G HA2 -0.117 3.843 3.960 0.000 0.000 0.205 199 G HA3 -0.117 3.843 3.960 0.000 0.000 0.205 199 G C 1.170 176.064 174.900 -0.010 0.000 1.137 199 G CA 0.352 45.447 45.100 -0.009 0.000 0.839 199 G HN 0.338 nan 8.290 nan 0.000 0.596 200 E N 0.449 120.643 120.200 -0.010 0.000 2.216 200 E HA 0.300 4.650 4.350 0.000 0.000 0.192 200 E C 1.451 178.044 176.600 -0.012 0.000 0.988 200 E CA 0.239 56.633 56.400 -0.010 0.000 0.834 200 E CB -0.049 29.645 29.700 -0.010 0.000 0.772 200 E HN 0.509 nan 8.360 nan 0.000 0.479 204 R N 0.616 121.115 120.500 -0.002 0.000 2.191 204 R HA -0.221 4.119 4.340 0.000 0.000 0.248 204 R C 1.701 178.016 176.300 0.026 0.000 1.127 204 R CA 2.735 58.840 56.100 0.008 0.000 0.943 204 R CB -0.462 29.843 30.300 0.009 0.000 0.891 204 R HN 0.670 nan 8.270 nan 0.000 0.439 205 L N -0.340 120.901 121.223 0.030 0.000 2.013 205 L HA -0.240 4.100 4.340 0.000 0.000 0.212 205 L C 2.482 179.405 176.870 0.087 0.000 1.073 205 L CA 2.162 57.045 54.840 0.072 0.000 0.753 205 L CB -0.753 41.306 42.059 -0.001 0.000 0.890 205 L HN 0.430 nan 8.230 nan 0.000 0.432 206 T N -0.406 114.146 114.554 -0.004 0.000 2.635 206 T HA -0.269 4.081 4.350 0.000 0.000 0.267 206 T C 1.767 176.483 174.700 0.028 0.000 1.040 206 T CA 2.029 64.119 62.100 -0.016 0.000 1.156 206 T CB -0.359 68.488 68.868 -0.034 0.000 0.863 206 T HN 0.452 nan 8.240 nan 0.000 0.430 207 R N 1.367 121.876 120.500 0.014 0.000 2.189 207 R HA 0.079 4.419 4.340 0.000 0.000 0.218 207 R C 2.144 178.450 176.300 0.009 0.000 1.074 207 R CA 1.473 57.572 56.100 -0.001 0.000 0.991 207 R CB -0.260 30.031 30.300 -0.014 0.000 0.883 207 R HN 0.476 nan 8.270 nan 0.000 0.457 208 E N 0.328 120.559 120.200 0.052 0.000 2.208 208 E HA -0.165 4.185 4.350 0.000 0.000 0.193 208 E C 0.611 177.207 176.600 -0.007 0.000 0.988 208 E CA 0.806 57.223 56.400 0.028 0.000 0.828 208 E CB 0.090 29.825 29.700 0.058 0.000 0.763 208 E HN 0.584 nan 8.360 nan 0.000 0.478 209 H N -1.028 118.009 119.070 -0.056 0.000 2.533 209 H HA 0.188 4.744 4.556 0.000 0.000 0.271 209 H C -0.179 175.090 175.328 -0.098 0.000 1.000 209 H CA -0.296 55.713 56.048 -0.065 0.000 1.149 209 H CB -0.073 29.659 29.762 -0.050 0.000 1.375 209 H HN 0.063 nan 8.280 nan 0.000 0.582 210 C N 0.539 119.824 119.300 -0.024 0.000 2.466 210 C HA 0.062 4.522 4.460 0.000 0.000 0.379 210 C C 1.624 176.484 174.990 -0.217 0.000 1.251 210 C CA -0.599 58.347 59.018 -0.119 0.000 2.263 210 C CB 1.115 28.790 27.740 -0.108 0.000 2.511 210 C HN 0.582 nan 8.230 nan 0.000 0.573 211 D N 0.372 120.530 120.400 -0.403 0.000 2.305 211 D HA 0.021 4.661 4.640 0.000 0.000 0.206 211 D C 0.578 176.537 176.300 -0.568 0.000 0.974 211 D CA 1.057 54.685 54.000 -0.620 0.000 0.871 211 D CB 0.483 40.567 40.800 -1.194 0.000 0.947 211 D HN 0.765 nan 8.370 nan 0.000 0.516 212 E N 0.134 120.084 120.200 -0.417 0.000 2.375 212 E HA 0.349 4.699 4.350 0.000 0.000 0.280 212 E C -1.685 174.863 176.600 -0.087 0.000 0.972 212 E CA -0.532 55.794 56.400 -0.122 0.000 0.782 212 E CB 1.551 31.287 29.700 0.059 0.000 1.229 212 E HN -0.129 nan 8.360 nan 0.000 0.439 213 L N 4.618 125.807 121.223 -0.056 0.000 2.342 213 L HA 0.695 5.035 4.340 0.000 0.000 0.271 213 L C -0.194 176.511 176.870 -0.275 0.000 1.008 213 L CA -1.106 53.660 54.840 -0.124 0.000 0.818 213 L CB 1.709 43.711 42.059 -0.095 0.000 1.296 213 L HN 0.576 nan 8.230 nan 0.000 0.427 214 I N -0.716 119.715 120.570 -0.232 0.000 2.769 214 I HA 0.681 4.851 4.170 0.000 0.000 0.298 214 I C -0.417 175.584 176.117 -0.193 0.000 1.128 214 I CA -0.517 60.605 61.300 -0.296 0.000 1.031 214 I CB 2.388 40.272 38.000 -0.194 0.000 1.235 214 I HN 0.592 nan 8.210 nan 0.000 0.423 215 S N 4.974 120.561 115.700 -0.189 0.000 2.578 215 S HA 0.720 5.190 4.470 0.000 0.000 0.301 215 S C -0.586 173.926 174.600 -0.145 0.000 1.091 215 S CA -0.776 57.346 58.200 -0.131 0.000 1.032 215 S CB 1.826 64.967 63.200 -0.098 0.000 1.064 215 S HN 0.621 nan 8.310 nan 0.000 0.508 216 I N 2.893 123.392 120.570 -0.118 0.000 2.312 216 I HA 0.307 4.477 4.170 0.000 0.000 0.290 216 I C -1.782 174.286 176.117 -0.081 0.000 1.008 216 I CA -1.962 59.256 61.300 -0.138 0.000 1.226 216 I CB 0.717 38.659 38.000 -0.097 0.000 1.371 216 I HN 0.583 nan 8.210 nan 0.000 0.468 220 G N 0.206 109.014 108.800 0.012 0.000 2.270 220 G HA2 0.466 4.426 3.960 0.000 0.000 0.268 220 G HA3 0.466 4.426 3.960 0.000 0.000 0.268 220 G C 0.363 175.267 174.900 0.006 0.000 1.312 220 G CA 0.386 45.491 45.100 0.008 0.000 1.050 220 G HN 1.623 nan 8.290 nan 0.000 0.474 221 S N -1.228 114.474 115.700 0.004 0.000 2.648 221 S HA 0.242 4.712 4.470 0.000 0.000 0.270 221 S C 1.921 176.521 174.600 0.000 0.000 1.080 221 S CA 1.454 59.655 58.200 0.002 0.000 1.159 221 S CB 0.610 63.811 63.200 0.002 0.000 1.091 221 S HN 1.893 nan 8.310 nan 0.000 0.605 222 V N -0.263 119.652 119.914 0.001 0.000 3.174 222 V HA 0.294 4.414 4.120 0.000 0.000 0.254 222 V C 0.646 176.740 176.094 -0.001 0.000 1.120 222 V CA 0.073 62.373 62.300 -0.001 0.000 1.114 222 V CB -0.650 31.172 31.823 -0.001 0.000 0.756 222 V HN 0.251 nan 8.190 nan 0.000 0.467 223 S N 2.256 117.956 115.700 0.001 0.000 2.549 223 S HA 0.468 4.938 4.470 0.000 0.000 0.286 223 S C 0.359 174.958 174.600 -0.001 0.000 1.314 223 S CA 0.582 58.783 58.200 0.001 0.000 1.062 223 S CB 0.515 63.717 63.200 0.004 0.000 0.865 223 S HN 1.089 nan 8.310 nan 0.000 0.498 224 S N 2.338 118.037 115.700 -0.002 0.000 2.720 224 S HA 0.842 5.312 4.470 0.000 0.000 0.287 224 S C -1.594 173.005 174.600 -0.003 0.000 1.168 224 S CA -0.860 57.338 58.200 -0.004 0.000 0.832 224 S CB 0.916 64.112 63.200 -0.006 0.000 1.166 224 S HN 0.364 nan 8.310 nan 0.000 0.493 225 L N 2.353 123.574 121.223 -0.004 0.000 2.409 225 L HA 0.541 4.881 4.340 0.000 0.000 0.262 225 L C -0.461 176.408 176.870 -0.001 0.000 0.992 225 L CA -0.496 54.343 54.840 -0.001 0.000 0.817 225 L CB 2.104 44.163 42.059 0.000 0.000 1.350 225 L HN 0.991 nan 8.230 nan 0.000 0.411 226 N N 1.972 120.672 118.700 0.001 0.000 2.518 226 N HA 0.050 4.790 4.740 0.000 0.000 0.266 226 N C 0.805 176.319 175.510 0.008 0.000 1.196 226 N CA -0.080 52.972 53.050 0.003 0.000 0.947 226 N CB 1.599 40.088 38.487 0.004 0.000 1.098 226 N HN 0.437 nan 8.380 nan 0.000 0.450 227 V N 2.920 122.840 119.914 0.009 0.000 2.453 227 V HA -0.210 3.910 4.120 0.000 0.000 0.252 227 V C 2.446 178.551 176.094 0.018 0.000 1.068 227 V CA 1.689 63.995 62.300 0.011 0.000 1.070 227 V CB -0.863 30.966 31.823 0.009 0.000 0.664 227 V HN 0.671 nan 8.190 nan 0.000 0.461 228 S N 0.023 115.739 115.700 0.026 0.000 2.345 228 S HA -0.145 4.325 4.470 0.000 0.000 0.220 228 S C 2.053 176.669 174.600 0.025 0.000 1.031 228 S CA 1.597 59.815 58.200 0.031 0.000 0.996 228 S CB -0.214 63.014 63.200 0.047 0.000 0.882 228 S HN 0.407 nan 8.310 nan 0.000 0.445 229 V N 2.093 122.019 119.914 0.020 0.000 2.332 229 V HA -0.206 3.914 4.120 0.000 0.000 0.248 229 V C 2.578 178.685 176.094 0.022 0.000 1.055 229 V CA 1.753 64.062 62.300 0.014 0.000 1.038 229 V CB -1.222 30.607 31.823 0.009 0.000 0.651 229 V HN 0.536 nan 8.190 nan 0.000 0.450 230 A N -0.305 122.527 122.820 0.019 0.000 1.930 230 A HA -0.193 4.127 4.320 0.000 0.000 0.217 230 A C 2.388 179.991 177.584 0.032 0.000 1.175 230 A CA 2.320 54.368 52.037 0.018 0.000 0.627 230 A CB -0.849 18.154 19.000 0.005 0.000 0.815 230 A HN 0.505 nan 8.150 nan 0.000 0.443 231 T N -0.342 114.233 114.554 0.035 0.000 2.821 231 T HA -0.008 4.342 4.350 0.000 0.000 0.267 231 T C 1.965 176.719 174.700 0.091 0.000 1.046 231 T CA 1.317 63.445 62.100 0.047 0.000 1.139 231 T CB -0.507 68.379 68.868 0.031 0.000 0.871 231 T HN 0.567 nan 8.240 nan 0.000 0.454 232 G N 1.324 110.182 108.800 0.097 0.000 2.421 232 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 232 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 232 G C 1.524 176.558 174.900 0.224 0.000 1.171 232 G CA 0.467 45.666 45.100 0.166 0.000 0.775 232 G HN 0.471 nan 8.290 nan 0.000 0.543 233 I N 0.507 121.155 120.570 0.130 0.000 2.127 233 I HA -0.249 3.921 4.170 0.000 0.000 0.241 233 I C 2.787 179.006 176.117 0.170 0.000 1.075 233 I CA 1.003 62.388 61.300 0.142 0.000 1.334 233 I CB -0.340 37.710 38.000 0.082 0.000 1.040 233 I HN 0.190 nan 8.210 nan 0.000 0.405 234 C N -0.066 119.303 119.300 0.114 0.000 2.435 234 C HA -0.079 4.381 4.460 0.000 0.000 0.279 234 C C 2.597 177.679 174.990 0.153 0.000 1.321 234 C CA 0.107 59.184 59.018 0.098 0.000 1.752 234 C CB -0.854 26.916 27.740 0.051 0.000 1.959 234 C HN 0.449 nan 8.230 nan 0.000 0.500 235 L N -0.507 120.827 121.223 0.185 0.000 2.109 235 L HA 0.101 4.441 4.340 0.000 0.000 0.207 235 L C 1.771 178.711 176.870 0.117 0.000 1.086 235 L CA 1.759 56.704 54.840 0.175 0.000 0.760 235 L CB -1.023 41.114 42.059 0.130 0.000 0.910 235 L HN 0.236 nan 8.230 nan 0.000 0.437 236 F N -0.643 119.380 119.950 0.121 0.000 2.811 236 F HA -0.026 4.501 4.527 0.000 0.000 0.301 236 F C 2.262 178.136 175.800 0.123 0.000 1.151 236 F CA 0.495 58.565 58.000 0.116 0.000 1.412 236 F CB -0.082 38.968 39.000 0.083 0.000 1.113 236 F HN 0.182 nan 8.300 nan 0.000 0.579 237 E N 0.630 120.968 120.200 0.228 0.000 2.122 237 E HA -0.011 4.339 4.350 0.000 0.000 0.190 237 E C 2.158 178.827 176.600 0.116 0.000 0.977 237 E CA 1.172 57.697 56.400 0.208 0.000 0.820 237 E CB -0.317 29.526 29.700 0.238 0.000 0.770 237 E HN 0.142 nan 8.360 nan 0.000 0.462 238 A N 0.605 123.478 122.820 0.087 0.000 1.877 238 A HA -0.114 4.206 4.320 0.000 0.000 0.216 238 A C 2.520 180.054 177.584 -0.082 0.000 1.186 238 A CA 1.653 53.682 52.037 -0.014 0.000 0.620 238 A CB -1.020 17.998 19.000 0.030 0.000 0.822 238 A HN 0.182 nan 8.150 nan 0.000 0.443 239 V N 0.452 120.333 119.914 -0.055 0.000 2.282 239 V HA -0.321 3.799 4.120 0.000 0.000 0.249 239 V C 2.755 178.819 176.094 -0.049 0.000 1.057 239 V CA 2.566 64.800 62.300 -0.109 0.000 1.032 239 V CB -0.780 30.838 31.823 -0.343 0.000 0.645 239 V HN 0.731 nan 8.190 nan 0.000 0.447 240 R N -0.537 119.969 120.500 0.010 0.000 2.092 240 R HA -0.181 4.159 4.340 0.000 0.000 0.231 240 R C 2.273 178.576 176.300 0.005 0.000 1.119 240 R CA 1.791 57.910 56.100 0.033 0.000 0.970 240 R CB -0.206 30.139 30.300 0.074 0.000 0.864 240 R HN 0.580 nan 8.270 nan 0.000 0.440 241 Q N -0.069 119.727 119.800 -0.006 0.000 2.172 241 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 241 Q C 1.501 177.466 176.000 -0.058 0.000 0.964 241 Q CA 1.174 56.963 55.803 -0.023 0.000 0.855 241 Q CB 0.238 28.964 28.738 -0.020 0.000 0.918 241 Q HN 0.351 nan 8.270 nan 0.000 0.444 242 R N 0.335 120.779 120.500 -0.094 0.000 2.335 242 R HA 0.071 4.411 4.340 0.000 0.000 0.223 242 R C 0.597 176.856 176.300 -0.068 0.000 0.940 242 R CA 0.124 56.155 56.100 -0.116 0.000 1.086 242 R CB 0.288 30.456 30.300 -0.220 0.000 1.073 242 R HN 0.079 nan 8.270 nan 0.000 0.504 243 S N 0.000 115.676 115.700 -0.040 0.000 2.498 243 S HA 0.000 4.470 4.470 0.000 0.000 0.327 243 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 243 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517