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 2byn_1_D DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPXYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.264 176.300 -0.059 0.000 2.045 -5 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 -5 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 -4 D N 1.070 121.434 120.400 -0.060 0.000 2.117 -4 D HA -0.145 4.496 4.640 0.001 0.000 0.197 -4 D C 1.363 177.594 176.300 -0.115 0.000 0.987 -4 D CA 1.082 55.041 54.000 -0.068 0.000 0.829 -4 D CB 0.032 40.801 40.800 -0.051 0.000 0.961 -4 D HN 0.208 nan 8.370 nan 0.000 0.460 -3 D N 0.512 120.819 120.400 -0.155 0.000 2.149 -3 D HA -0.114 4.526 4.640 0.001 0.000 0.201 -3 D C 1.164 177.145 176.300 -0.531 0.000 0.972 -3 D CA 0.652 54.473 54.000 -0.297 0.000 0.835 -3 D CB 0.170 40.823 40.800 -0.244 0.000 0.966 -3 D HN 0.072 nan 8.370 nan 0.000 0.476 -2 D N 0.515 120.731 120.400 -0.308 0.000 2.123 -2 D HA -0.124 4.516 4.640 0.001 0.000 0.196 -2 D C 1.917 178.146 176.300 -0.119 0.000 0.992 -2 D CA 1.012 54.893 54.000 -0.198 0.000 0.833 -2 D CB -0.093 40.672 40.800 -0.059 0.000 0.954 -2 D HN 0.250 nan 8.370 nan 0.000 0.455 -1 K N -0.076 120.263 120.400 -0.100 0.000 2.296 -1 K HA 0.094 4.415 4.320 0.001 0.000 0.200 -1 K C 2.112 178.686 176.600 -0.042 0.000 1.048 -1 K CA 0.014 56.274 56.287 -0.044 0.000 0.966 -1 K CB 0.096 32.576 32.500 -0.034 0.000 0.754 -1 K HN 0.140 nan 8.250 nan 0.000 0.466 0 L N 0.826 121.991 121.223 -0.097 0.000 2.017 0 L HA -0.214 4.127 4.340 0.001 0.000 0.208 0 L C 2.336 179.231 176.870 0.040 0.000 1.073 0 L CA 1.370 56.176 54.840 -0.056 0.000 0.745 0 L CB -0.265 41.735 42.059 -0.098 0.000 0.894 0 L HN 0.300 nan 8.230 nan 0.000 0.432 1 H N -0.782 118.282 119.070 -0.009 0.000 2.290 1 H HA -0.156 4.400 4.556 0.001 0.000 0.298 1 H C 2.592 177.914 175.328 -0.009 0.000 1.087 1 H CA 1.592 57.634 56.048 -0.011 0.000 1.291 1 H CB -0.876 28.880 29.762 -0.009 0.000 1.369 1 H HN 0.447 nan 8.280 nan 0.000 0.492 2 S N 0.386 116.164 115.700 0.130 0.000 2.374 2 S HA -0.283 4.188 4.470 0.001 0.000 0.227 2 S C 2.138 176.760 174.600 0.037 0.000 1.037 2 S CA 1.839 60.081 58.200 0.070 0.000 1.024 2 S CB -0.388 62.840 63.200 0.048 0.000 0.861 2 S HN 0.537 nan 8.310 nan 0.000 0.456 3 Q N 1.077 120.893 119.800 0.028 0.000 2.050 3 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 3 Q C 2.413 178.411 176.000 -0.002 0.000 0.980 3 Q CA 1.513 57.320 55.803 0.006 0.000 0.840 3 Q CB -0.604 28.137 28.738 0.004 0.000 0.898 3 Q HN 0.764 nan 8.270 nan 0.000 0.424 4 A N 1.032 123.865 122.820 0.022 0.000 1.902 4 A HA -0.213 4.107 4.320 0.001 0.000 0.217 4 A C 1.779 179.357 177.584 -0.010 0.000 1.181 4 A CA 1.628 53.671 52.037 0.010 0.000 0.623 4 A CB -0.652 18.369 19.000 0.036 0.000 0.818 4 A HN 0.434 nan 8.150 nan 0.000 0.443 5 N N -0.191 118.514 118.700 0.008 0.000 2.120 5 N HA -0.136 4.605 4.740 0.001 0.000 0.188 5 N C 1.574 177.063 175.510 -0.035 0.000 1.024 5 N CA 1.476 54.539 53.050 0.021 0.000 0.852 5 N CB -0.550 37.965 38.487 0.047 0.000 1.003 5 N HN 0.417 nan 8.380 nan 0.000 0.424 6 L N 1.026 122.195 121.223 -0.090 0.000 2.056 6 L HA 0.050 4.390 4.340 0.001 0.000 0.207 6 L C 2.101 178.801 176.870 -0.283 0.000 1.078 6 L CA 1.360 56.067 54.840 -0.220 0.000 0.749 6 L CB -0.637 41.332 42.059 -0.151 0.000 0.901 6 L HN 0.102 nan 8.230 nan 0.000 0.433 7 M N -1.124 118.376 119.600 -0.165 0.000 2.108 7 M HA -0.236 4.244 4.480 0.001 0.000 0.261 7 M C 2.460 178.655 176.300 -0.175 0.000 1.066 7 M CA 1.652 56.861 55.300 -0.151 0.000 1.107 7 M CB -0.431 32.122 32.600 -0.078 0.000 1.356 7 M HN 0.253 nan 8.290 nan 0.000 0.406 8 R N 0.520 120.945 120.500 -0.126 0.000 2.062 8 R HA -0.159 4.182 4.340 0.001 0.000 0.231 8 R C 2.220 178.425 176.300 -0.158 0.000 1.136 8 R CA 1.437 57.494 56.100 -0.070 0.000 0.948 8 R CB -0.590 29.730 30.300 0.033 0.000 0.845 8 R HN 0.254 nan 8.270 nan 0.000 0.430 9 L N 1.948 122.979 121.223 -0.319 0.000 1.997 9 L HA -0.261 4.080 4.340 0.001 0.000 0.216 9 L C 1.920 178.253 176.870 -0.895 0.000 1.074 9 L CA 2.017 56.300 54.840 -0.928 0.000 0.763 9 L CB -0.400 40.857 42.059 -1.337 0.000 0.890 9 L HN 0.090 nan 8.230 nan 0.000 0.434 10 K N -1.156 118.726 120.400 -0.864 0.000 2.057 10 K HA -0.147 4.173 4.320 0.001 0.000 0.206 10 K C 2.330 178.539 176.600 -0.652 0.000 1.050 10 K CA 1.474 57.171 56.287 -0.983 0.000 0.935 10 K CB -0.434 31.669 32.500 -0.662 0.000 0.715 10 K HN 0.456 nan 8.250 nan 0.000 0.439 11 S N 1.520 117.020 115.700 -0.334 0.000 2.359 11 S HA -0.187 4.284 4.470 0.001 0.000 0.224 11 S C 1.463 175.973 174.600 -0.149 0.000 1.035 11 S CA 1.756 59.864 58.200 -0.155 0.000 1.018 11 S CB -0.331 62.815 63.200 -0.090 0.000 0.876 11 S HN 0.172 nan 8.310 nan 0.000 0.448 12 D N 0.863 121.154 120.400 -0.182 0.000 2.221 12 D HA -0.024 4.617 4.640 0.001 0.000 0.204 12 D C 1.774 177.983 176.300 -0.151 0.000 0.982 12 D CA 0.820 54.750 54.000 -0.117 0.000 0.857 12 D CB -0.163 40.612 40.800 -0.041 0.000 0.934 12 D HN 0.416 nan 8.370 nan 0.000 0.475 13 L N -1.389 119.635 121.223 -0.331 0.000 2.221 13 L HA 0.107 4.448 4.340 0.001 0.000 0.202 13 L C 1.915 178.760 176.870 -0.041 0.000 1.074 13 L CA 0.361 55.034 54.840 -0.279 0.000 0.795 13 L CB -0.124 41.594 42.059 -0.568 0.000 0.960 13 L HN -0.021 nan 8.230 nan 0.000 0.458 14 F N -0.349 119.599 119.950 -0.004 0.000 2.664 14 F HA 0.033 4.561 4.527 0.001 0.000 0.296 14 F C 1.103 176.924 175.800 0.035 0.000 1.125 14 F CA -0.572 57.448 58.000 0.034 0.000 1.444 14 F CB 0.058 39.072 39.000 0.024 0.000 1.114 14 F HN 0.188 nan 8.300 nan 0.000 0.576 15 N N -0.125 118.672 118.700 0.162 0.000 2.752 15 N HA 0.361 5.101 4.740 0.001 0.000 0.316 15 N C -0.537 175.022 175.510 0.081 0.000 1.343 15 N CA -0.768 52.345 53.050 0.105 0.000 0.875 15 N CB -0.011 38.514 38.487 0.065 0.000 1.120 15 N HN -0.258 nan 8.380 nan 0.000 0.562 16 R N -0.321 120.215 120.500 0.060 0.000 2.730 16 R HA -0.137 4.204 4.340 0.001 0.000 0.290 16 R C -0.980 175.362 176.300 0.070 0.000 0.964 16 R CA 0.446 56.577 56.100 0.052 0.000 0.782 16 R CB -2.487 27.834 30.300 0.035 0.000 2.060 16 R HN 0.690 nan 8.270 nan 0.000 0.503 17 S N -0.896 114.847 115.700 0.072 0.000 3.766 17 S HA -0.133 4.338 4.470 0.001 0.000 0.416 17 S C -1.229 173.441 174.600 0.116 0.000 0.902 17 S CA 0.453 58.705 58.200 0.087 0.000 1.283 17 S CB -0.903 62.349 63.200 0.086 0.000 0.891 17 S HN 0.579 nan 8.310 nan 0.000 0.556 21 P HA 0.381 nan 4.420 nan 0.000 0.256 21 P C 0.469 177.418 177.300 -0.584 0.000 1.384 21 P CA 1.079 63.951 63.100 -0.381 0.000 0.879 21 P CB 0.252 31.821 31.700 -0.218 0.000 1.403 22 G N 1.794 109.725 108.800 -1.447 0.000 2.795 22 G HA2 -0.118 3.843 3.960 0.001 0.000 0.664 22 G HA3 -0.118 3.843 3.960 0.001 0.000 0.664 22 G C -3.034 171.252 174.900 -1.023 0.000 1.381 22 G CA -0.786 43.464 45.100 -1.418 0.000 0.853 22 G HN 0.195 nan 8.290 nan 0.000 0.545 23 P HA 0.466 nan 4.420 nan 0.000 0.272 23 P C 0.319 177.467 177.300 -0.253 0.000 1.240 23 P CA 0.808 63.623 63.100 -0.475 0.000 0.791 23 P CB 1.186 32.557 31.700 -0.548 0.000 0.978 24 T N -3.306 111.175 114.554 -0.123 0.000 2.787 24 T HA 0.306 4.657 4.350 0.001 0.000 0.297 24 T C 0.886 175.583 174.700 -0.005 0.000 1.221 24 T CA -0.853 61.237 62.100 -0.016 0.000 1.006 24 T CB 1.585 70.438 68.868 -0.026 0.000 1.328 24 T HN 0.294 nan 8.240 nan 0.000 0.509 25 K N -0.227 120.181 120.400 0.013 0.000 2.211 25 K HA -0.101 4.219 4.320 0.001 0.000 0.203 25 K C 0.902 177.470 176.600 -0.053 0.000 1.050 25 K CA 1.527 57.802 56.287 -0.021 0.000 0.945 25 K CB -0.173 32.283 32.500 -0.073 0.000 0.732 25 K HN 0.522 nan 8.250 nan 0.000 0.451 26 D N 0.294 120.668 120.400 -0.043 0.000 2.289 26 D HA -0.081 4.560 4.640 0.001 0.000 0.207 26 D C 0.032 176.316 176.300 -0.027 0.000 0.966 26 D CA 0.923 54.899 54.000 -0.039 0.000 0.868 26 D CB 0.214 40.995 40.800 -0.032 0.000 0.943 26 D HN 0.164 nan 8.370 nan 0.000 0.514 27 D N 0.289 120.673 120.400 -0.027 0.000 2.656 27 D HA 0.150 4.790 4.640 0.001 0.000 0.303 27 D C -2.637 173.643 176.300 -0.034 0.000 1.199 27 D CA -1.907 52.081 54.000 -0.019 0.000 0.797 27 D CB 1.173 41.970 40.800 -0.004 0.000 1.170 27 D HN -0.091 nan 8.370 nan 0.000 0.509 28 P HA 0.307 nan 4.420 nan 0.000 0.274 28 P C -0.813 176.467 177.300 -0.035 0.000 1.256 28 P CA -0.761 62.321 63.100 -0.031 0.000 0.795 28 P CB 1.436 33.141 31.700 0.009 0.000 1.038 29 L N 0.394 121.589 121.223 -0.047 0.000 2.401 29 L HA 0.506 4.847 4.340 0.001 0.000 0.266 29 L C -0.724 176.162 176.870 0.027 0.000 0.991 29 L CA -0.135 54.692 54.840 -0.022 0.000 0.818 29 L CB 2.065 44.065 42.059 -0.098 0.000 1.321 29 L HN 0.264 nan 8.230 nan 0.000 0.413 30 T N 3.560 118.155 114.554 0.068 0.000 2.771 30 T HA 0.617 4.968 4.350 0.001 0.000 0.281 30 T C -0.704 174.084 174.700 0.146 0.000 0.982 30 T CA -0.361 61.791 62.100 0.088 0.000 0.978 30 T CB 1.258 70.169 68.868 0.070 0.000 0.930 30 T HN 0.338 nan 8.240 nan 0.000 0.447 31 V N 4.083 124.083 119.914 0.144 0.000 2.370 31 V HA 0.360 4.481 4.120 0.001 0.000 0.283 31 V C 0.508 176.685 176.094 0.139 0.000 1.023 31 V CA -0.772 61.645 62.300 0.196 0.000 0.857 31 V CB 1.551 33.472 31.823 0.164 0.000 0.985 31 V HN 0.938 nan 8.190 nan 0.000 0.443 32 T N 7.103 121.741 114.554 0.139 0.000 2.817 32 T HA 0.620 4.971 4.350 0.001 0.000 0.293 32 T C -0.224 174.499 174.700 0.039 0.000 0.964 32 T CA -0.109 62.034 62.100 0.072 0.000 1.085 32 T CB 0.480 69.378 68.868 0.049 0.000 0.921 32 T HN 0.347 nan 8.240 nan 0.000 0.502 33 L N 2.274 123.489 121.223 -0.014 0.000 2.342 33 L HA 0.855 5.196 4.340 0.001 0.000 0.271 33 L C 0.534 177.302 176.870 -0.170 0.000 1.008 33 L CA -0.892 53.870 54.840 -0.129 0.000 0.818 33 L CB 2.109 44.076 42.059 -0.152 0.000 1.296 33 L HN 0.785 nan 8.230 nan 0.000 0.427 34 G N 1.151 109.754 108.800 -0.328 0.000 2.719 34 G HA2 0.667 4.627 3.960 0.001 0.000 0.298 34 G HA3 0.667 4.627 3.960 0.001 0.000 0.298 34 G C -1.756 172.850 174.900 -0.491 0.000 1.411 34 G CA -0.349 44.595 45.100 -0.261 0.000 0.991 34 G HN 0.215 nan 8.290 nan 0.000 0.509 35 F N 0.558 120.424 119.950 -0.140 0.000 2.443 35 F HA 0.580 5.107 4.527 0.001 0.000 0.335 35 F C 0.643 176.398 175.800 -0.075 0.000 1.104 35 F CA -0.513 57.390 58.000 -0.163 0.000 1.013 35 F CB 2.879 41.689 39.000 -0.317 0.000 1.136 35 F HN 0.215 nan 8.300 nan 0.000 0.470 36 T N 4.716 119.333 114.554 0.105 0.000 2.842 36 T HA 0.333 4.684 4.350 0.001 0.000 0.308 36 T C -0.875 173.814 174.700 -0.019 0.000 1.041 36 T CA -0.406 61.706 62.100 0.020 0.000 0.964 36 T CB 0.595 69.450 68.868 -0.021 0.000 0.972 36 T HN 0.310 nan 8.240 nan 0.000 0.460 37 L N 4.181 125.440 121.223 0.061 0.000 2.278 37 L HA 0.357 4.698 4.340 0.001 0.000 0.287 37 L C 1.096 178.034 176.870 0.114 0.000 1.072 37 L CA 0.424 55.342 54.840 0.130 0.000 0.819 37 L CB 0.740 42.899 42.059 0.167 0.000 1.176 37 L HN 0.619 nan 8.230 nan 0.000 0.435 38 Q N 1.964 121.734 119.800 -0.051 0.000 2.297 38 Q HA 0.182 4.523 4.340 0.001 0.000 0.203 38 Q C -0.453 175.304 176.000 -0.405 0.000 0.931 38 Q CA 0.474 56.153 55.803 -0.205 0.000 0.885 38 Q CB 0.710 29.281 28.738 -0.277 0.000 0.991 38 Q HN 0.676 nan 8.270 nan 0.000 0.498 39 D N -0.877 119.391 120.400 -0.220 0.000 2.787 39 D HA 0.255 4.896 4.640 0.001 0.000 0.215 39 D C -1.592 174.760 176.300 0.086 0.000 1.246 39 D CA -0.368 53.495 54.000 -0.229 0.000 0.798 39 D CB 1.474 42.183 40.800 -0.152 0.000 1.649 39 D HN -0.058 nan 8.370 nan 0.000 0.507 40 I N 3.870 124.582 120.570 0.237 0.000 2.291 40 I HA 0.134 4.305 4.170 0.001 0.000 0.292 40 I C 1.446 177.688 176.117 0.209 0.000 1.064 40 I CA -0.454 60.926 61.300 0.133 0.000 1.269 40 I CB 1.365 39.343 38.000 -0.036 0.000 1.418 40 I HN 0.273 nan 8.210 nan 0.000 0.485 41 V N 5.234 125.221 119.914 0.122 0.000 2.379 41 V HA -0.016 4.105 4.120 0.001 0.000 0.243 41 V C 0.809 177.026 176.094 0.206 0.000 1.035 41 V CA 1.240 63.624 62.300 0.140 0.000 1.035 41 V CB -0.335 31.526 31.823 0.063 0.000 0.673 41 V HN 0.691 nan 8.190 nan 0.000 0.457 42 K N -0.332 120.146 120.400 0.131 0.000 2.525 42 K HA 0.658 4.979 4.320 0.001 0.000 0.254 42 K C -1.649 174.948 176.600 -0.006 0.000 0.934 42 K CA -0.349 56.016 56.287 0.129 0.000 0.802 42 K CB 2.188 34.735 32.500 0.078 0.000 1.295 42 K HN 0.160 nan 8.250 nan 0.000 0.433 43 A N 3.151 125.986 122.820 0.025 0.000 2.340 43 A HA 0.318 4.639 4.320 0.001 0.000 0.297 43 A C -1.500 176.105 177.584 0.034 0.000 1.195 43 A CA -0.587 51.423 52.037 -0.045 0.000 0.769 43 A CB 1.048 19.981 19.000 -0.112 0.000 1.163 43 A HN 0.668 nan 8.150 nan 0.000 0.472 44 D N 2.595 122.991 120.400 -0.007 0.000 2.427 44 D HA 0.259 4.900 4.640 0.001 0.000 0.226 44 D C 1.207 177.502 176.300 -0.008 0.000 1.076 44 D CA 0.278 54.281 54.000 0.005 0.000 0.849 44 D CB 1.303 42.099 40.800 -0.007 0.000 1.052 44 D HN 0.395 nan 8.370 nan 0.000 0.515 45 S N 1.590 117.295 115.700 0.009 0.000 2.561 45 S HA -0.122 4.349 4.470 0.001 0.000 0.225 45 S C 1.722 176.321 174.600 -0.003 0.000 0.977 45 S CA 0.772 58.972 58.200 0.001 0.000 0.926 45 S CB -0.189 63.019 63.200 0.013 0.000 0.769 45 S HN 0.353 nan 8.310 nan 0.000 0.533 46 S N 1.810 117.509 115.700 -0.001 0.000 2.436 46 S HA -0.062 4.409 4.470 0.001 0.000 0.228 46 S C 1.745 176.338 174.600 -0.011 0.000 1.014 46 S CA 1.096 59.294 58.200 -0.003 0.000 0.950 46 S CB -0.914 62.287 63.200 0.001 0.000 0.784 46 S HN 0.770 nan 8.310 nan 0.000 0.504 47 T N -2.553 111.990 114.554 -0.018 0.000 3.004 47 T HA 0.296 4.647 4.350 0.001 0.000 0.266 47 T C 0.036 174.711 174.700 -0.041 0.000 0.986 47 T CA -0.204 61.881 62.100 -0.025 0.000 0.902 47 T CB -0.395 68.458 68.868 -0.025 0.000 1.118 47 T HN 0.222 nan 8.240 nan 0.000 0.522 48 N N 2.324 120.995 118.700 -0.048 0.000 2.696 48 N HA -0.126 4.615 4.740 0.001 0.000 0.256 48 N C -1.021 174.415 175.510 -0.124 0.000 1.031 48 N CA 0.862 53.868 53.050 -0.074 0.000 0.730 48 N CB -1.274 37.177 38.487 -0.059 0.000 0.894 48 N HN 0.772 nan 8.380 nan 0.000 0.544 49 E N -0.747 119.372 120.200 -0.134 0.000 2.248 49 E HA 0.678 5.028 4.350 0.001 0.000 0.267 49 E C -0.586 175.881 176.600 -0.222 0.000 0.877 49 E CA -0.897 55.385 56.400 -0.196 0.000 0.759 49 E CB 2.384 32.017 29.700 -0.110 0.000 1.182 49 E HN -0.025 nan 8.360 nan 0.000 0.418 50 V N 2.083 121.767 119.914 -0.384 0.000 2.769 50 V HA 0.341 4.462 4.120 0.001 0.000 0.312 50 V C -1.099 174.930 176.094 -0.108 0.000 1.061 50 V CA -0.904 61.217 62.300 -0.299 0.000 0.931 50 V CB 2.205 33.780 31.823 -0.415 0.000 1.010 50 V HN 0.642 nan 8.190 nan 0.000 0.433 51 D N 3.832 124.226 120.400 -0.010 0.000 2.408 51 D HA 0.633 5.274 4.640 0.001 0.000 0.243 51 D C -0.657 175.704 176.300 0.102 0.000 1.075 51 D CA -0.067 53.982 54.000 0.081 0.000 0.832 51 D CB 1.805 42.631 40.800 0.043 0.000 1.162 51 D HN 0.278 nan 8.370 nan 0.000 0.515 52 L N 1.127 122.456 121.223 0.177 0.000 2.334 52 L HA 0.647 4.988 4.340 0.001 0.000 0.273 52 L C -0.381 176.536 176.870 0.078 0.000 1.013 52 L CA -1.248 53.693 54.840 0.169 0.000 0.816 52 L CB 2.009 44.245 42.059 0.294 0.000 1.278 52 L HN -0.022 nan 8.230 nan 0.000 0.431 53 V N 2.387 122.319 119.914 0.030 0.000 2.448 53 V HA 0.522 4.642 4.120 0.001 0.000 0.295 53 V C -1.005 175.055 176.094 -0.057 0.000 1.025 53 V CA -0.500 61.733 62.300 -0.110 0.000 0.859 53 V CB 1.320 33.079 31.823 -0.106 0.000 0.988 53 V HN 0.671 nan 8.190 nan 0.000 0.431 54 Y N 2.861 123.144 120.300 -0.027 0.000 2.638 54 Y HA 0.761 5.311 4.550 0.001 0.000 0.335 54 Y C -1.561 174.359 175.900 0.032 0.000 1.155 54 Y CA -2.139 55.919 58.100 -0.069 0.000 1.046 54 Y CB 1.257 39.748 38.460 0.052 0.000 1.303 54 Y HN 0.506 nan 8.280 nan 0.000 0.460 55 Y N 0.552 120.975 120.300 0.206 0.000 2.341 55 Y HA 0.453 5.004 4.550 0.001 0.000 0.337 55 Y C -0.119 175.811 175.900 0.051 0.000 1.014 55 Y CA -1.119 57.019 58.100 0.063 0.000 1.111 55 Y CB 2.038 40.484 38.460 -0.023 0.000 1.194 55 Y HN 0.661 nan 8.280 nan 0.000 0.462 56 E N 3.879 124.124 120.200 0.074 0.000 2.092 56 E HA 0.104 4.455 4.350 0.001 0.000 0.271 56 E C -1.129 175.297 176.600 -0.291 0.000 0.919 56 E CA -0.676 55.522 56.400 -0.337 0.000 0.760 56 E CB 1.074 30.576 29.700 -0.329 0.000 1.106 56 E HN 0.671 nan 8.360 nan 0.000 0.408 57 Q N 3.965 123.594 119.800 -0.286 0.000 2.295 57 Q HA 0.121 4.462 4.340 0.001 0.000 0.259 57 Q C -0.966 174.949 176.000 -0.141 0.000 0.976 57 Q CA -0.117 55.584 55.803 -0.171 0.000 0.923 57 Q CB 0.855 29.524 28.738 -0.114 0.000 1.185 57 Q HN 0.538 nan 8.270 nan 0.000 0.410 58 Q N 3.649 123.440 119.800 -0.016 0.000 2.333 58 Q HA 0.545 4.885 4.340 0.001 0.000 0.267 58 Q C -1.052 175.085 176.000 0.228 0.000 1.012 58 Q CA -0.566 55.334 55.803 0.162 0.000 0.824 58 Q CB 2.357 31.304 28.738 0.347 0.000 1.290 58 Q HN 0.455 nan 8.270 nan 0.000 0.449 59 R N 1.876 122.525 120.500 0.248 0.000 2.621 59 R HA 0.615 4.955 4.340 0.001 0.000 0.284 59 R C -1.520 174.980 176.300 0.334 0.000 0.998 59 R CA -0.605 55.565 56.100 0.117 0.000 0.895 59 R CB 1.669 31.970 30.300 0.002 0.000 1.195 59 R HN 0.747 nan 8.270 nan 0.000 0.450 60 W N 0.924 122.251 121.300 0.045 0.000 2.988 60 W HA 0.597 5.258 4.660 0.001 0.000 0.355 60 W C -1.833 174.689 176.519 0.005 0.000 1.233 60 W CA -1.062 56.311 57.345 0.047 0.000 1.176 60 W CB 1.031 30.568 29.460 0.128 0.000 1.477 60 W HN 0.303 nan 8.180 nan 0.000 0.582 61 K N 1.647 122.134 120.400 0.145 0.000 2.507 61 K HA 0.653 4.974 4.320 0.001 0.000 0.251 61 K C -1.926 174.695 176.600 0.035 0.000 0.943 61 K CA -0.604 55.675 56.287 -0.012 0.000 0.794 61 K CB 1.538 34.011 32.500 -0.044 0.000 1.188 61 K HN 0.706 nan 8.250 nan 0.000 0.428 62 L N 4.139 125.340 121.223 -0.036 0.000 2.356 62 L HA 0.353 4.693 4.340 0.001 0.000 0.277 62 L C 0.531 177.346 176.870 -0.091 0.000 0.996 62 L CA -1.009 53.760 54.840 -0.119 0.000 0.822 62 L CB 1.741 43.656 42.059 -0.241 0.000 1.256 62 L HN 0.688 nan 8.230 nan 0.000 0.413 63 N N 0.463 119.116 118.700 -0.078 0.000 2.289 63 N HA -0.149 4.591 4.740 0.001 0.000 0.184 63 N C 1.754 177.260 175.510 -0.007 0.000 1.016 63 N CA 1.415 54.442 53.050 -0.037 0.000 0.872 63 N CB -0.017 38.458 38.487 -0.021 0.000 0.973 63 N HN 0.697 nan 8.380 nan 0.000 0.433 64 S N -0.297 115.387 115.700 -0.027 0.000 2.555 64 S HA 0.044 4.515 4.470 0.001 0.000 0.230 64 S C 1.389 176.040 174.600 0.085 0.000 0.978 64 S CA 0.395 58.613 58.200 0.030 0.000 0.934 64 S CB -0.282 62.936 63.200 0.029 0.000 0.766 64 S HN 0.255 nan 8.310 nan 0.000 0.533 65 L N 0.378 121.651 121.223 0.085 0.000 2.769 65 L HA 0.415 4.756 4.340 0.001 0.000 0.240 65 L C 0.353 177.385 176.870 0.269 0.000 1.163 65 L CA -0.191 54.768 54.840 0.198 0.000 0.962 65 L CB -0.149 42.018 42.059 0.181 0.000 1.258 65 L HN 0.269 nan 8.230 nan 0.000 0.513 66 M N 0.262 119.954 119.600 0.152 0.000 2.250 66 M HA 0.291 4.772 4.480 0.001 0.000 0.344 66 M C -0.682 175.792 176.300 0.290 0.000 1.150 66 M CA -0.011 55.339 55.300 0.083 0.000 1.147 66 M CB 0.892 33.486 32.600 -0.010 0.000 1.498 66 M HN 0.129 nan 8.290 nan 0.000 0.461 67 W N 0.460 121.799 121.300 0.065 0.000 3.025 67 W HA 0.518 5.179 4.660 0.001 0.000 0.343 67 W C -1.837 174.772 176.519 0.150 0.000 1.246 67 W CA -0.987 56.412 57.345 0.089 0.000 1.178 67 W CB 0.502 29.954 29.460 -0.014 0.000 1.463 67 W HN 0.410 nan 8.180 nan 0.000 0.578 68 D N 2.147 122.765 120.400 0.362 0.000 2.347 68 D HA 0.329 4.969 4.640 0.001 0.000 0.235 68 D C -1.484 175.059 176.300 0.405 0.000 1.149 68 D CA -2.475 51.658 54.000 0.221 0.000 0.850 68 D CB 1.871 42.778 40.800 0.178 0.000 1.061 68 D HN 0.051 nan 8.370 nan 0.000 0.487 69 P HA -0.120 nan 4.420 nan 0.000 0.217 69 P C 1.038 178.466 177.300 0.213 0.000 1.148 69 P CA 0.872 64.137 63.100 0.275 0.000 0.828 69 P CB 0.271 31.948 31.700 -0.037 0.000 0.783 70 N N -0.357 118.408 118.700 0.109 0.000 2.309 70 N HA -0.135 4.606 4.740 0.001 0.000 0.182 70 N C 1.323 176.843 175.510 0.018 0.000 1.018 70 N CA 0.929 54.010 53.050 0.050 0.000 0.876 70 N CB -0.169 38.327 38.487 0.015 0.000 0.972 70 N HN 0.365 nan 8.380 nan 0.000 0.434 71 E N -0.685 119.534 120.200 0.031 0.000 2.482 71 E HA -0.077 4.274 4.350 0.001 0.000 0.196 71 E C -0.041 176.250 176.600 -0.514 0.000 1.047 71 E CA 0.575 56.847 56.400 -0.214 0.000 0.869 71 E CB 0.192 29.751 29.700 -0.234 0.000 0.836 71 E HN 0.442 nan 8.360 nan 0.000 0.520 72 Y N -0.968 119.354 120.300 0.037 0.000 2.712 72 Y HA 0.286 4.837 4.550 0.001 0.000 0.250 72 Y C 0.838 176.739 175.900 0.002 0.000 1.101 72 Y CA -0.222 57.869 58.100 -0.014 0.000 1.118 72 Y CB 1.468 39.887 38.460 -0.068 0.000 1.203 72 Y HN 0.014 nan 8.280 nan 0.000 0.587 73 G N 1.541 110.394 108.800 0.088 0.000 2.198 73 G HA2 -0.385 3.576 3.960 0.001 0.000 0.257 73 G HA3 -0.385 3.576 3.960 0.001 0.000 0.257 73 G C 0.518 175.472 174.900 0.090 0.000 1.042 73 G CA 0.505 45.646 45.100 0.068 0.000 0.791 73 G HN 0.521 nan 8.290 nan 0.000 0.502 74 N N -1.862 116.903 118.700 0.108 0.000 2.753 74 N HA -0.199 4.542 4.740 0.001 0.000 0.251 74 N C 0.539 176.128 175.510 0.133 0.000 1.097 74 N CA 1.370 54.475 53.050 0.093 0.000 0.786 74 N CB -1.496 37.020 38.487 0.048 0.000 1.137 74 N HN 0.925 nan 8.380 nan 0.000 0.566 75 I N 1.014 121.707 120.570 0.205 0.000 2.662 75 I HA -0.061 4.109 4.170 0.001 0.000 0.285 75 I C 1.848 178.218 176.117 0.422 0.000 1.161 75 I CA 1.019 62.475 61.300 0.259 0.000 1.415 75 I CB 0.622 38.738 38.000 0.194 0.000 1.385 75 I HN 0.276 nan 8.210 nan 0.000 0.552 76 T N 0.206 114.952 114.554 0.319 0.000 3.015 76 T HA 0.170 4.521 4.350 0.001 0.000 0.250 76 T C 0.041 174.999 174.700 0.430 0.000 1.057 76 T CA -0.061 62.198 62.100 0.265 0.000 1.066 76 T CB 0.035 68.965 68.868 0.104 0.000 0.959 76 T HN 0.683 nan 8.240 nan 0.000 0.488 77 D N 0.748 121.417 120.400 0.448 0.000 2.643 77 D HA 0.567 5.207 4.640 0.001 0.000 0.283 77 D C -0.982 175.571 176.300 0.421 0.000 1.242 77 D CA -1.242 53.011 54.000 0.422 0.000 0.863 77 D CB 0.749 41.637 40.800 0.148 0.000 1.382 77 D HN 0.353 nan 8.370 nan 0.000 0.444 78 F N -2.889 117.162 119.950 0.168 0.000 2.678 78 F HA 0.776 5.304 4.527 0.001 0.000 0.308 78 F C -1.019 174.819 175.800 0.062 0.000 1.118 78 F CA -1.262 56.777 58.000 0.065 0.000 0.959 78 F CB 1.346 40.327 39.000 -0.031 0.000 1.305 78 F HN 0.127 nan 8.300 nan 0.000 0.443 79 R N 1.093 121.699 120.500 0.176 0.000 2.357 79 R HA 0.710 5.051 4.340 0.001 0.000 0.296 79 R C -0.663 175.775 176.300 0.229 0.000 1.052 79 R CA -0.340 55.820 56.100 0.099 0.000 0.988 79 R CB 1.491 31.844 30.300 0.088 0.000 1.025 79 R HN 0.878 nan 8.270 nan 0.000 0.469 80 T N 0.486 115.124 114.554 0.140 0.000 2.923 80 T HA 0.250 4.601 4.350 0.001 0.000 0.311 80 T C -0.848 173.884 174.700 0.053 0.000 1.183 80 T CA -0.572 61.646 62.100 0.197 0.000 1.020 80 T CB 1.167 70.284 68.868 0.415 0.000 1.165 80 T HN 0.520 nan 8.240 nan 0.000 0.482 81 S N 2.387 118.105 115.700 0.030 0.000 2.563 81 S HA 0.254 4.724 4.470 0.001 0.000 0.294 81 S C 1.690 176.223 174.600 -0.112 0.000 1.279 81 S CA 0.280 58.461 58.200 -0.031 0.000 1.069 81 S CB 0.114 63.297 63.200 -0.029 0.000 0.828 81 S HN 0.904 nan 8.310 nan 0.000 0.497 82 A N 4.912 127.628 122.820 -0.174 0.000 2.070 82 A HA 0.100 4.421 4.320 0.001 0.000 0.220 82 A C 2.288 179.738 177.584 -0.224 0.000 1.159 82 A CA 1.627 53.473 52.037 -0.318 0.000 0.656 82 A CB -1.060 17.582 19.000 -0.597 0.000 0.800 82 A HN 1.265 nan 8.150 nan 0.000 0.453 83 A N -0.251 122.476 122.820 -0.154 0.000 2.121 83 A HA -0.081 4.240 4.320 0.001 0.000 0.218 83 A C 1.448 178.938 177.584 -0.155 0.000 1.154 83 A CA 1.470 53.433 52.037 -0.124 0.000 0.679 83 A CB -0.294 18.657 19.000 -0.081 0.000 0.795 83 A HN 0.439 nan 8.150 nan 0.000 0.458 84 D N -0.307 119.952 120.400 -0.235 0.000 2.347 84 D HA 0.130 4.770 4.640 0.001 0.000 0.213 84 D C 0.814 176.818 176.300 -0.492 0.000 0.985 84 D CA 0.712 54.446 54.000 -0.445 0.000 0.879 84 D CB 0.043 40.429 40.800 -0.690 0.000 0.919 84 D HN 0.727 nan 8.370 nan 0.000 0.526 85 I N -4.556 115.875 120.570 -0.231 0.000 3.042 85 I HA 0.485 4.656 4.170 0.001 0.000 0.310 85 I C -0.663 175.532 176.117 0.130 0.000 1.117 85 I CA -1.529 59.764 61.300 -0.011 0.000 1.003 85 I CB 1.718 39.771 38.000 0.089 0.000 1.228 85 I HN -0.255 nan 8.210 nan 0.000 0.443 86 W N 3.724 125.103 121.300 0.132 0.000 2.210 86 W HA 0.498 5.159 4.660 0.001 0.000 0.330 86 W C -0.324 176.245 176.519 0.085 0.000 1.334 86 W CA 0.764 58.194 57.345 0.141 0.000 1.227 86 W CB 0.847 30.499 29.460 0.320 0.000 1.178 86 W HN 0.774 nan 8.180 nan 0.000 0.560 87 T N 4.699 118.667 114.554 -0.977 0.000 2.903 87 T HA 0.558 4.908 4.350 0.001 0.000 0.299 87 T C -2.665 170.930 174.700 -1.841 0.000 1.093 87 T CA -2.146 59.246 62.100 -1.181 0.000 1.002 87 T CB 1.709 70.268 68.868 -0.515 0.000 1.127 87 T HN 0.316 nan 8.240 nan 0.000 0.488 88 P HA 0.244 nan 4.420 nan 0.000 0.275 88 P C -0.405 176.674 177.300 -0.368 0.000 1.228 88 P CA -0.205 62.344 63.100 -0.919 0.000 0.786 88 P CB 0.578 31.978 31.700 -0.500 0.000 0.927 89 D N 2.667 123.011 120.400 -0.093 0.000 3.134 89 D HA 0.059 4.700 4.640 0.001 0.000 0.248 89 D C 0.093 176.492 176.300 0.165 0.000 1.273 89 D CA -0.307 53.727 54.000 0.057 0.000 0.904 89 D CB -0.512 40.385 40.800 0.160 0.000 1.089 89 D HN 0.062 nan 8.370 nan 0.000 0.478 90 I N 1.207 121.851 120.570 0.124 0.000 2.533 90 I HA 0.147 4.317 4.170 0.001 0.000 0.284 90 I C 0.513 176.776 176.117 0.244 0.000 1.109 90 I CA 0.152 61.569 61.300 0.195 0.000 1.412 90 I CB 0.391 38.480 38.000 0.149 0.000 1.396 90 I HN 0.025 nan 8.210 nan 0.000 0.543 91 T N 5.085 119.816 114.554 0.296 0.000 2.916 91 T HA 0.602 4.953 4.350 0.001 0.000 0.298 91 T C -0.068 174.715 174.700 0.138 0.000 1.031 91 T CA -0.592 61.664 62.100 0.260 0.000 0.993 91 T CB 2.017 71.082 68.868 0.327 0.000 1.045 91 T HN 0.684 nan 8.240 nan 0.000 0.454 92 A N 1.672 124.485 122.820 -0.013 0.000 2.401 92 A HA 0.478 4.799 4.320 0.001 0.000 0.259 92 A C 0.028 177.592 177.584 -0.034 0.000 1.103 92 A CA -0.115 51.639 52.037 -0.473 0.000 0.789 92 A CB -0.039 18.653 19.000 -0.513 0.000 1.035 92 A HN 0.891 nan 8.150 nan 0.000 0.491 93 Y N 1.259 121.461 120.300 -0.164 0.000 2.466 93 Y HA 0.102 4.653 4.550 0.001 0.000 0.272 93 Y C 1.590 177.505 175.900 0.025 0.000 1.169 93 Y CA 0.374 58.503 58.100 0.048 0.000 1.285 93 Y CB -0.071 38.426 38.460 0.062 0.000 1.078 93 Y HN 0.721 nan 8.280 nan 0.000 0.523 94 S N -1.748 114.015 115.700 0.105 0.000 2.941 94 S HA 0.196 4.667 4.470 0.001 0.000 0.248 94 S C 0.120 174.790 174.600 0.116 0.000 0.962 94 S CA -0.516 57.749 58.200 0.108 0.000 1.092 94 S CB -0.627 62.648 63.200 0.126 0.000 1.113 94 S HN 0.135 nan 8.310 nan 0.000 0.512 95 S N 1.450 117.194 115.700 0.073 0.000 2.579 95 S HA 0.348 4.818 4.470 0.001 0.000 0.275 95 S C 1.044 175.678 174.600 0.057 0.000 1.345 95 S CA 0.404 58.655 58.200 0.086 0.000 1.031 95 S CB 0.885 64.112 63.200 0.045 0.000 0.892 95 S HN 0.675 nan 8.310 nan 0.000 0.529 96 T N -0.824 113.761 114.554 0.053 0.000 3.010 96 T HA 0.360 4.711 4.350 0.001 0.000 0.257 96 T C 0.464 175.170 174.700 0.010 0.000 1.020 96 T CA -0.545 61.567 62.100 0.020 0.000 0.938 96 T CB -0.089 68.781 68.868 0.005 0.000 1.049 96 T HN 0.632 nan 8.240 nan 0.000 0.522 97 R N 1.149 121.660 120.500 0.018 0.000 2.774 97 R HA 0.530 4.870 4.340 0.001 0.000 0.272 97 R C -3.257 173.046 176.300 0.005 0.000 1.000 97 R CA -1.994 54.110 56.100 0.008 0.000 0.906 97 R CB 0.642 30.950 30.300 0.014 0.000 1.227 97 R HN 0.064 nan 8.270 nan 0.000 0.468 98 P HA 0.063 nan 4.420 nan 0.000 0.268 98 P C -0.148 177.156 177.300 0.007 0.000 1.205 98 P CA -0.360 62.734 63.100 -0.011 0.000 0.771 98 P CB 0.486 32.174 31.700 -0.019 0.000 0.858 99 V N 3.714 123.639 119.914 0.019 0.000 2.788 99 V HA -0.084 4.037 4.120 0.001 0.000 0.307 99 V C 0.706 176.804 176.094 0.006 0.000 1.069 99 V CA 0.633 62.951 62.300 0.030 0.000 1.173 99 V CB -0.087 31.772 31.823 0.061 0.000 0.925 99 V HN 0.511 nan 8.190 nan 0.000 0.492 100 Q N 3.171 122.965 119.800 -0.010 0.000 2.314 100 Q HA 0.426 4.766 4.340 0.001 0.000 0.259 100 Q C -0.866 175.112 176.000 -0.037 0.000 0.951 100 Q CA -0.603 55.188 55.803 -0.021 0.000 0.909 100 Q CB 1.980 30.704 28.738 -0.023 0.000 1.236 100 Q HN 0.604 nan 8.270 nan 0.000 0.444 101 V N 4.999 124.899 119.914 -0.024 0.000 2.488 101 V HA 0.048 4.168 4.120 0.001 0.000 0.277 101 V C 0.883 176.956 176.094 -0.034 0.000 1.046 101 V CA 0.272 62.555 62.300 -0.028 0.000 0.986 101 V CB 0.675 32.498 31.823 -0.001 0.000 0.989 101 V HN 0.803 nan 8.190 nan 0.000 0.475 102 L N 3.865 125.059 121.223 -0.049 0.000 2.664 102 L HA 0.235 4.576 4.340 0.001 0.000 0.233 102 L C 0.824 177.669 176.870 -0.041 0.000 1.113 102 L CA 0.229 55.043 54.840 -0.042 0.000 0.896 102 L CB 0.403 42.435 42.059 -0.045 0.000 1.163 102 L HN 0.789 nan 8.230 nan 0.000 0.497 103 S N -1.485 114.186 115.700 -0.048 0.000 2.599 103 S HA 0.673 5.144 4.470 0.001 0.000 0.287 103 S C -2.878 171.712 174.600 -0.017 0.000 1.105 103 S CA -1.603 56.564 58.200 -0.055 0.000 0.899 103 S CB 1.888 65.021 63.200 -0.112 0.000 1.100 103 S HN -0.256 nan 8.310 nan 0.000 0.482 104 P HA 0.160 nan 4.420 nan 0.000 0.266 104 P C -0.799 176.564 177.300 0.105 0.000 1.195 104 P CA -0.043 63.078 63.100 0.036 0.000 0.768 104 P CB 0.108 31.822 31.700 0.024 0.000 0.838 105 Q N 2.403 122.280 119.800 0.128 0.000 3.027 105 Q HA 0.305 4.645 4.340 0.001 0.000 0.260 105 Q C -0.246 175.838 176.000 0.141 0.000 1.379 105 Q CA 0.180 56.114 55.803 0.218 0.000 1.038 105 Q CB -0.420 28.394 28.738 0.125 0.000 1.578 105 Q HN 0.452 nan 8.270 nan 0.000 0.571 106 I N 0.348 121.049 120.570 0.220 0.000 2.619 106 I HA 0.613 4.783 4.170 0.001 0.000 0.292 106 I C -0.597 175.615 176.117 0.158 0.000 1.100 106 I CA -0.934 60.426 61.300 0.101 0.000 1.043 106 I CB 2.027 40.072 38.000 0.075 0.000 1.239 106 I HN 0.247 nan 8.210 nan 0.000 0.420 107 A N 5.292 128.126 122.820 0.023 0.000 2.346 107 A HA 0.918 5.239 4.320 0.001 0.000 0.313 107 A C -1.024 176.521 177.584 -0.064 0.000 1.140 107 A CA -0.612 51.435 52.037 0.016 0.000 0.826 107 A CB 1.795 20.714 19.000 -0.136 0.000 1.332 107 A HN 0.400 nan 8.150 nan 0.000 0.457 108 V N 0.903 120.748 119.914 -0.115 0.000 2.448 108 V HA 0.470 4.591 4.120 0.001 0.000 0.295 108 V C -0.565 175.357 176.094 -0.286 0.000 1.025 108 V CA -0.465 61.726 62.300 -0.181 0.000 0.859 108 V CB 1.352 33.107 31.823 -0.112 0.000 0.988 108 V HN 0.619 nan 8.190 nan 0.000 0.431 109 V N 3.944 123.593 119.914 -0.443 0.000 2.435 109 V HA 0.556 4.677 4.120 0.001 0.000 0.290 109 V C 0.299 176.260 176.094 -0.222 0.000 1.030 109 V CA -0.251 61.794 62.300 -0.425 0.000 0.881 109 V CB 1.994 33.426 31.823 -0.652 0.000 0.983 109 V HN 0.937 nan 8.190 nan 0.000 0.445 110 T N 2.199 116.652 114.554 -0.168 0.000 2.918 110 T HA 0.310 4.660 4.350 0.001 0.000 0.286 110 T C 1.076 175.458 174.700 -0.529 0.000 1.026 110 T CA -0.135 61.851 62.100 -0.190 0.000 1.031 110 T CB 1.205 69.928 68.868 -0.241 0.000 1.046 110 T HN 0.990 nan 8.240 nan 0.000 0.479 111 H N 0.633 119.154 119.070 -0.916 0.000 2.489 111 H HA -0.076 4.481 4.556 0.001 0.000 0.295 111 H C 1.302 176.067 175.328 -0.938 0.000 1.082 111 H CA 1.737 56.680 56.048 -1.842 0.000 1.295 111 H CB -0.125 28.752 29.762 -1.475 0.000 1.380 111 H HN 0.531 nan 8.280 nan 0.000 0.548 112 D N -0.300 119.477 120.400 -1.039 0.000 2.328 112 D HA 0.078 4.719 4.640 0.001 0.000 0.226 112 D C 1.650 177.743 176.300 -0.345 0.000 1.066 112 D CA 0.450 54.093 54.000 -0.595 0.000 0.861 112 D CB -0.429 40.032 40.800 -0.564 0.000 0.912 112 D HN 0.662 nan 8.370 nan 0.000 0.521 113 G N 0.253 108.869 108.800 -0.307 0.000 2.176 113 G HA2 -0.275 3.686 3.960 0.001 0.000 0.253 113 G HA3 -0.275 3.686 3.960 0.001 0.000 0.253 113 G C 0.318 175.106 174.900 -0.186 0.000 0.979 113 G CA 0.351 45.359 45.100 -0.153 0.000 0.641 113 G HN 0.842 nan 8.290 nan 0.000 0.530 114 S N -0.534 115.013 115.700 -0.255 0.000 2.562 114 S HA 0.746 5.217 4.470 0.001 0.000 0.275 114 S C -0.011 174.365 174.600 -0.374 0.000 1.281 114 S CA -0.119 57.907 58.200 -0.290 0.000 1.045 114 S CB 2.532 65.582 63.200 -0.249 0.000 0.962 114 S HN 1.093 nan 8.310 nan 0.000 0.503 115 V N 4.381 123.937 119.914 -0.597 0.000 2.680 115 V HA 0.572 4.693 4.120 0.001 0.000 0.309 115 V C -0.239 175.425 176.094 -0.717 0.000 1.052 115 V CA -0.761 61.088 62.300 -0.752 0.000 0.908 115 V CB 1.758 32.824 31.823 -1.261 0.000 1.001 115 V HN 1.039 nan 8.190 nan 0.000 0.431 116 M N 4.861 124.199 119.600 -0.436 0.000 2.326 116 M HA 0.681 5.161 4.480 0.001 0.000 0.306 116 M C -2.289 173.981 176.300 -0.051 0.000 1.054 116 M CA -0.559 54.598 55.300 -0.239 0.000 0.922 116 M CB 1.909 34.420 32.600 -0.147 0.000 1.632 116 M HN 0.672 nan 8.290 nan 0.000 0.436 117 F N 6.404 126.275 119.950 -0.133 0.000 2.573 117 F HA 0.583 5.110 4.527 0.001 0.000 0.316 117 F C -1.691 174.103 175.800 -0.010 0.000 1.148 117 F CA -1.111 56.873 58.000 -0.025 0.000 0.940 117 F CB 1.337 40.412 39.000 0.126 0.000 1.214 117 F HN 0.486 nan 8.300 nan 0.000 0.448 118 I N 8.116 128.467 120.570 -0.365 0.000 2.833 118 I HA 0.232 4.403 4.170 0.001 0.000 0.286 118 I C -2.441 173.378 176.117 -0.496 0.000 1.287 118 I CA -1.606 59.473 61.300 -0.367 0.000 1.046 118 I CB 0.917 38.782 38.000 -0.224 0.000 1.612 118 I HN 0.298 nan 8.210 nan 0.000 0.585 119 P HA 0.158 nan 4.420 nan 0.000 0.271 119 P C -0.172 177.011 177.300 -0.194 0.000 1.226 119 P CA 0.048 62.855 63.100 -0.487 0.000 0.765 119 P CB 1.364 32.755 31.700 -0.515 0.000 0.835 120 A N 4.501 127.243 122.820 -0.129 0.000 2.331 120 A HA 0.401 4.722 4.320 0.001 0.000 0.283 120 A C 0.053 177.567 177.584 -0.116 0.000 1.142 120 A CA -0.221 51.808 52.037 -0.013 0.000 0.812 120 A CB 0.359 19.389 19.000 0.051 0.000 1.074 120 A HN 0.607 nan 8.150 nan 0.000 0.497 121 Q N 0.398 120.036 119.800 -0.269 0.000 2.345 121 Q HA 0.427 4.768 4.340 0.001 0.000 0.275 121 Q C -0.867 174.868 176.000 -0.441 0.000 1.063 121 Q CA -0.692 54.902 55.803 -0.347 0.000 0.819 121 Q CB 2.939 31.433 28.738 -0.406 0.000 1.356 121 Q HN 0.794 nan 8.270 nan 0.000 0.418 122 R N 2.150 122.514 120.500 -0.226 0.000 2.338 122 R HA 0.554 4.894 4.340 0.001 0.000 0.317 122 R C -1.634 174.630 176.300 -0.060 0.000 0.968 122 R CA -0.567 55.442 56.100 -0.153 0.000 0.849 122 R CB 0.752 31.008 30.300 -0.074 0.000 1.128 122 R HN 0.513 nan 8.270 nan 0.000 0.448 123 L N 2.890 124.129 121.223 0.027 0.000 2.356 123 L HA 0.442 4.782 4.340 0.001 0.000 0.277 123 L C -1.213 175.788 176.870 0.218 0.000 0.996 123 L CA -0.005 54.936 54.840 0.168 0.000 0.822 123 L CB 2.379 44.647 42.059 0.349 0.000 1.256 123 L HN 0.538 nan 8.230 nan 0.000 0.413 124 S N 5.466 121.271 115.700 0.175 0.000 2.457 124 S HA 0.740 5.210 4.470 0.001 0.000 0.289 124 S C -0.728 174.009 174.600 0.228 0.000 1.163 124 S CA -0.341 57.955 58.200 0.159 0.000 1.078 124 S CB 0.314 63.550 63.200 0.061 0.000 0.987 124 S HN 0.512 nan 8.310 nan 0.000 0.482 125 F N 0.090 120.039 119.950 -0.002 0.000 2.664 125 F HA 0.670 5.197 4.527 0.001 0.000 0.317 125 F C -0.796 174.997 175.800 -0.012 0.000 1.108 125 F CA -1.656 56.335 58.000 -0.015 0.000 0.957 125 F CB 1.047 40.027 39.000 -0.034 0.000 1.365 125 F HN 0.249 nan 8.300 nan 0.000 0.475 126 M N 3.201 122.723 119.600 -0.129 0.000 2.350 126 M HA 0.316 4.797 4.480 0.001 0.000 0.338 126 M C -0.943 175.173 176.300 -0.306 0.000 1.559 126 M CA 0.037 55.236 55.300 -0.168 0.000 1.217 126 M CB 0.245 32.842 32.600 -0.005 0.000 1.808 126 M HN 0.685 nan 8.290 nan 0.000 0.458 127 c N 3.979 122.348 118.600 -0.385 0.000 2.716 127 c HA 0.349 4.920 4.570 0.001 0.000 0.366 127 c C -1.076 172.924 174.090 -0.150 0.000 1.073 127 c CA -0.936 55.211 56.329 -0.303 0.000 1.260 127 c CB 1.416 43.554 42.510 -0.620 0.000 1.755 127 c HN 0.834 nan 8.230 nan 0.000 0.475 128 D N 6.722 127.083 120.400 -0.064 0.000 2.339 128 D HA 0.356 4.996 4.640 0.001 0.000 0.241 128 D C -1.328 174.954 176.300 -0.030 0.000 1.183 128 D CA -1.770 52.205 54.000 -0.043 0.000 0.859 128 D CB 1.597 42.379 40.800 -0.031 0.000 1.067 128 D HN 0.534 nan 8.370 nan 0.000 0.484 129 P HA 0.037 nan 4.420 nan 0.000 0.255 129 P C -0.067 177.183 177.300 -0.083 0.000 1.301 129 P CA -0.195 62.883 63.100 -0.037 0.000 0.817 129 P CB -0.134 31.581 31.700 0.025 0.000 1.259 130 T N 0.848 115.364 114.554 -0.062 0.000 2.866 130 T HA 0.287 4.637 4.350 0.001 0.000 0.293 130 T C 1.514 176.160 174.700 -0.091 0.000 1.005 130 T CA 1.588 63.653 62.100 -0.058 0.000 1.162 130 T CB -0.153 68.691 68.868 -0.041 0.000 0.968 130 T HN 0.386 nan 8.240 nan 0.000 0.530 131 G N 2.175 110.928 108.800 -0.078 0.000 2.194 131 G HA2 -0.284 3.677 3.960 0.001 0.000 0.236 131 G HA3 -0.284 3.677 3.960 0.001 0.000 0.236 131 G C 1.086 175.914 174.900 -0.120 0.000 0.987 131 G CA 0.166 45.211 45.100 -0.091 0.000 0.635 131 G HN 0.675 nan 8.290 nan 0.000 0.520 132 V N 2.162 121.990 119.914 -0.144 0.000 2.594 132 V HA -0.042 4.078 4.120 0.001 0.000 0.253 132 V C 2.141 178.231 176.094 -0.006 0.000 1.069 132 V CA 2.842 65.061 62.300 -0.135 0.000 1.082 132 V CB -0.164 31.609 31.823 -0.083 0.000 0.680 132 V HN 0.693 nan 8.190 nan 0.000 0.469 133 D N -0.235 120.166 120.400 0.002 0.000 2.352 133 D HA 0.066 4.707 4.640 0.001 0.000 0.236 133 D C 0.553 176.850 176.300 -0.006 0.000 1.148 133 D CA 0.632 54.640 54.000 0.014 0.000 0.844 133 D CB -0.127 40.684 40.800 0.019 0.000 0.933 133 D HN 0.582 nan 8.370 nan 0.000 0.507 134 S N -1.753 113.934 115.700 -0.022 0.000 2.671 134 S HA 0.336 4.807 4.470 0.001 0.000 0.299 134 S C 0.825 175.410 174.600 -0.026 0.000 1.116 134 S CA -0.810 57.375 58.200 -0.024 0.000 0.912 134 S CB 2.477 65.657 63.200 -0.033 0.000 1.130 134 S HN -0.063 nan 8.310 nan 0.000 0.501 135 E N 0.464 120.651 120.200 -0.021 0.000 2.153 135 E HA -0.147 4.203 4.350 0.001 0.000 0.194 135 E C 1.380 177.965 176.600 -0.026 0.000 0.988 135 E CA 1.417 57.807 56.400 -0.018 0.000 0.811 135 E CB 0.025 29.717 29.700 -0.014 0.000 0.746 135 E HN 0.747 nan 8.360 nan 0.000 0.466 136 E N -0.061 120.118 120.200 -0.035 0.000 2.371 136 E HA 0.054 4.404 4.350 0.001 0.000 0.194 136 E C 1.211 177.769 176.600 -0.070 0.000 1.012 136 E CA 0.746 57.120 56.400 -0.042 0.000 0.860 136 E CB -0.224 29.453 29.700 -0.038 0.000 0.811 136 E HN 0.205 nan 8.360 nan 0.000 0.502 137 G N 1.290 110.035 108.800 -0.092 0.000 2.750 137 G HA2 -0.069 3.891 3.960 0.001 0.000 0.228 137 G HA3 -0.069 3.891 3.960 0.001 0.000 0.228 137 G C -0.188 174.561 174.900 -0.252 0.000 1.367 137 G CA -0.036 44.961 45.100 -0.172 0.000 0.871 137 G HN 0.692 nan 8.290 nan 0.000 0.560 138 A N -1.068 121.455 122.820 -0.494 0.000 2.294 138 A HA 0.922 5.242 4.320 0.001 0.000 0.330 138 A C 0.292 177.635 177.584 -0.402 0.000 1.133 138 A CA 0.623 52.354 52.037 -0.510 0.000 0.836 138 A CB 1.547 20.096 19.000 -0.750 0.000 1.190 138 A HN 1.578 nan 8.150 nan 0.000 0.492 139 T N 0.595 115.061 114.554 -0.147 0.000 2.824 139 T HA 0.549 4.899 4.350 0.001 0.000 0.282 139 T C -0.861 173.913 174.700 0.124 0.000 0.993 139 T CA -0.180 61.937 62.100 0.028 0.000 0.967 139 T CB 0.748 69.626 68.868 0.017 0.000 0.960 139 T HN 0.738 nan 8.240 nan 0.000 0.441 140 c N 2.218 120.975 118.600 0.261 0.000 2.889 140 c HA 1.008 5.579 4.570 0.001 0.000 0.307 140 c C -0.168 174.072 174.090 0.249 0.000 1.251 140 c CA -0.556 55.941 56.329 0.280 0.000 1.593 140 c CB 1.389 44.134 42.510 0.393 0.000 2.104 140 c HN 1.083 nan 8.230 nan 0.000 0.476 141 A N 0.700 123.671 122.820 0.252 0.000 2.539 141 A HA 0.900 5.221 4.320 0.001 0.000 0.296 141 A C -1.573 176.063 177.584 0.086 0.000 1.073 141 A CA -0.480 51.623 52.037 0.111 0.000 0.700 141 A CB 1.658 20.693 19.000 0.059 0.000 1.296 141 A HN 1.403 nan 8.150 nan 0.000 0.405 142 V N 1.610 121.434 119.914 -0.150 0.000 2.777 142 V HA 0.522 4.643 4.120 0.001 0.000 0.306 142 V C -1.160 174.725 176.094 -0.348 0.000 1.112 142 V CA -0.710 61.411 62.300 -0.299 0.000 0.917 142 V CB 1.963 33.371 31.823 -0.691 0.000 1.018 142 V HN 0.914 nan 8.190 nan 0.000 0.426 143 K N 5.804 126.012 120.400 -0.320 0.000 2.172 143 K HA 0.611 4.931 4.320 0.001 0.000 0.276 143 K C -1.443 174.710 176.600 -0.745 0.000 1.013 143 K CA -0.117 55.983 56.287 -0.310 0.000 0.913 143 K CB 1.510 33.956 32.500 -0.089 0.000 1.055 143 K HN 0.535 nan 8.250 nan 0.000 0.461 144 F N 0.320 120.016 119.950 -0.424 0.000 2.508 144 F HA 0.628 5.156 4.527 0.001 0.000 0.325 144 F C 0.747 176.288 175.800 -0.431 0.000 1.090 144 F CA -0.343 57.410 58.000 -0.411 0.000 0.945 144 F CB 2.485 41.446 39.000 -0.065 0.000 1.156 144 F HN 0.669 nan 8.300 nan 0.000 0.463 145 G N 0.280 108.942 108.800 -0.229 0.000 2.441 145 G HA2 0.368 4.329 3.960 0.001 0.000 0.294 145 G HA3 0.368 4.329 3.960 0.001 0.000 0.294 145 G C -1.642 173.471 174.900 0.356 0.000 1.393 145 G CA -0.891 44.266 45.100 0.095 0.000 0.796 145 G HN 0.613 nan 8.290 nan 0.000 0.494 146 S N -0.632 115.304 115.700 0.393 0.000 2.562 146 S HA 0.161 4.631 4.470 0.001 0.000 0.281 146 S C 0.941 175.856 174.600 0.524 0.000 1.333 146 S CA -0.014 58.444 58.200 0.430 0.000 1.052 146 S CB 0.353 63.799 63.200 0.409 0.000 0.884 146 S HN 0.590 nan 8.310 nan 0.000 0.506 147 W N 4.187 125.639 121.300 0.255 0.000 2.494 147 W HA 0.011 4.672 4.660 0.001 0.000 0.286 147 W C 1.323 177.881 176.519 0.065 0.000 1.218 147 W CA 1.325 58.756 57.345 0.144 0.000 1.313 147 W CB 0.097 29.612 29.460 0.091 0.000 1.105 147 W HN 0.723 nan 8.180 nan 0.000 0.561 148 V N -3.243 116.751 119.914 0.132 0.000 3.604 148 V HA 0.256 4.377 4.120 0.001 0.000 0.277 148 V C -0.492 175.495 176.094 -0.179 0.000 1.399 148 V CA -0.073 62.165 62.300 -0.102 0.000 1.034 148 V CB -0.808 30.912 31.823 -0.172 0.000 0.824 148 V HN -0.050 nan 8.190 nan 0.000 0.439 149 Y N 2.525 122.904 120.300 0.131 0.000 2.341 149 Y HA 0.710 5.261 4.550 0.001 0.000 0.337 149 Y C 1.072 176.993 175.900 0.036 0.000 1.014 149 Y CA -0.155 58.001 58.100 0.092 0.000 1.111 149 Y CB 1.682 40.213 38.460 0.119 0.000 1.194 149 Y HN 0.288 nan 8.280 nan 0.000 0.462 150 S N 0.732 116.465 115.700 0.055 0.000 2.634 150 S HA 0.263 4.734 4.470 0.001 0.000 0.261 150 S C 1.528 176.015 174.600 -0.188 0.000 1.271 150 S CA -0.231 57.756 58.200 -0.355 0.000 0.985 150 S CB 0.906 63.702 63.200 -0.675 0.000 0.968 150 S HN 0.936 nan 8.310 nan 0.000 0.568 151 G N -0.550 108.035 108.800 -0.359 0.000 2.498 151 G HA2 -0.064 3.896 3.960 0.001 0.000 0.219 151 G HA3 -0.064 3.896 3.960 0.001 0.000 0.219 151 G C 0.942 175.822 174.900 -0.032 0.000 1.119 151 G CA 0.164 45.155 45.100 -0.182 0.000 0.766 151 G HN 0.715 nan 8.290 nan 0.000 0.552 152 F N 0.172 120.068 119.950 -0.090 0.000 2.365 152 F HA 0.030 4.558 4.527 0.001 0.000 0.300 152 F C 2.604 178.390 175.800 -0.022 0.000 1.090 152 F CA 0.717 58.690 58.000 -0.045 0.000 1.408 152 F CB 0.352 39.327 39.000 -0.042 0.000 1.060 152 F HN 0.205 nan 8.300 nan 0.000 0.534 153 E N -0.163 120.139 120.200 0.171 0.000 2.256 153 E HA 0.230 4.580 4.350 0.001 0.000 0.198 153 E C 0.118 176.692 176.600 -0.043 0.000 0.908 153 E CA 0.490 56.927 56.400 0.062 0.000 0.915 153 E CB 0.697 30.487 29.700 0.150 0.000 0.890 153 E HN 0.142 nan 8.360 nan 0.000 0.484 154 I N 1.567 122.144 120.570 0.012 0.000 2.439 154 I HA 0.264 4.435 4.170 0.001 0.000 0.285 154 I C -0.967 175.182 176.117 0.052 0.000 1.021 154 I CA -0.914 60.394 61.300 0.014 0.000 1.091 154 I CB 1.713 39.744 38.000 0.052 0.000 1.242 154 I HN -0.047 nan 8.210 nan 0.000 0.439 155 D N 6.434 126.864 120.400 0.050 0.000 2.277 155 D HA 0.643 5.284 4.640 0.001 0.000 0.250 155 D C -0.879 175.462 176.300 0.069 0.000 1.032 155 D CA -0.081 53.950 54.000 0.053 0.000 0.947 155 D CB 1.547 42.377 40.800 0.049 0.000 1.159 155 D HN 0.284 nan 8.370 nan 0.000 0.460 156 L N 1.584 122.847 121.223 0.068 0.000 2.333 156 L HA 0.596 4.937 4.340 0.001 0.000 0.269 156 L C -0.015 176.891 176.870 0.061 0.000 1.010 156 L CA -0.914 53.971 54.840 0.075 0.000 0.818 156 L CB 1.840 43.951 42.059 0.086 0.000 1.306 156 L HN 0.446 nan 8.230 nan 0.000 0.430 157 K N -0.266 120.169 120.400 0.058 0.000 2.555 157 K HA 0.747 5.068 4.320 0.001 0.000 0.279 157 K C -1.279 175.344 176.600 0.038 0.000 0.986 157 K CA -0.715 55.600 56.287 0.046 0.000 0.880 157 K CB 2.295 34.820 32.500 0.042 0.000 1.474 157 K HN 0.592 nan 8.250 nan 0.000 0.433 158 T N -1.800 112.773 114.554 0.032 0.000 2.924 158 T HA 0.338 4.689 4.350 0.001 0.000 0.291 158 T C -0.206 174.504 174.700 0.017 0.000 1.045 158 T CA -0.731 61.383 62.100 0.023 0.000 1.015 158 T CB 1.550 70.438 68.868 0.033 0.000 1.103 158 T HN 0.528 nan 8.240 nan 0.000 0.496 159 D N 0.328 120.734 120.400 0.010 0.000 2.305 159 D HA 0.148 4.789 4.640 0.001 0.000 0.206 159 D C 0.759 177.065 176.300 0.011 0.000 0.974 159 D CA 0.921 54.926 54.000 0.008 0.000 0.871 159 D CB 0.614 41.415 40.800 0.001 0.000 0.947 159 D HN 0.685 nan 8.370 nan 0.000 0.516 160 T N -0.231 114.331 114.554 0.014 0.000 2.853 160 T HA 0.177 4.528 4.350 0.001 0.000 0.311 160 T C -0.943 173.770 174.700 0.022 0.000 1.307 160 T CA -0.689 61.420 62.100 0.016 0.000 1.019 160 T CB 1.868 70.744 68.868 0.014 0.000 1.264 160 T HN -0.158 nan 8.240 nan 0.000 0.497 161 D N 1.231 121.643 120.400 0.020 0.000 2.339 161 D HA 0.090 4.731 4.640 0.001 0.000 0.217 161 D C 0.077 176.387 176.300 0.017 0.000 1.050 161 D CA 0.105 54.117 54.000 0.021 0.000 0.856 161 D CB 0.269 41.080 40.800 0.017 0.000 0.922 161 D HN 0.280 nan 8.370 nan 0.000 0.518 162 Q N 1.021 120.831 119.800 0.017 0.000 2.303 162 Q HA 0.302 4.642 4.340 0.001 0.000 0.257 162 Q C -0.186 175.827 176.000 0.022 0.000 0.941 162 Q CA -0.706 55.105 55.803 0.014 0.000 0.931 162 Q CB 2.264 31.009 28.738 0.012 0.000 1.215 162 Q HN 0.022 nan 8.270 nan 0.000 0.437 163 V N 2.562 122.488 119.914 0.019 0.000 2.740 163 V HA -0.069 4.051 4.120 0.001 0.000 0.303 163 V C 0.582 176.696 176.094 0.034 0.000 1.054 163 V CA -0.076 62.245 62.300 0.035 0.000 1.106 163 V CB 0.736 32.564 31.823 0.008 0.000 0.957 163 V HN 0.630 nan 8.190 nan 0.000 0.486 164 D N 4.099 124.527 120.400 0.047 0.000 2.338 164 D HA 0.143 4.784 4.640 0.001 0.000 0.255 164 D C 0.506 176.839 176.300 0.055 0.000 1.237 164 D CA 0.181 54.209 54.000 0.045 0.000 0.883 164 D CB 0.845 41.673 40.800 0.048 0.000 1.087 164 D HN 0.462 nan 8.370 nan 0.000 0.485 165 L N 2.878 124.133 121.223 0.054 0.000 2.667 165 L HA 0.024 4.365 4.340 0.001 0.000 0.232 165 L C 2.053 178.987 176.870 0.107 0.000 1.138 165 L CA -0.061 54.829 54.840 0.084 0.000 0.921 165 L CB -0.004 42.072 42.059 0.028 0.000 1.180 165 L HN 0.333 nan 8.230 nan 0.000 0.487 166 S N -1.989 113.758 115.700 0.079 0.000 2.481 166 S HA -0.047 4.423 4.470 0.001 0.000 0.231 166 S C 1.392 176.043 174.600 0.086 0.000 0.996 166 S CA 0.596 58.842 58.200 0.075 0.000 0.942 166 S CB -0.054 63.181 63.200 0.058 0.000 0.768 166 S HN 0.291 nan 8.310 nan 0.000 0.520 167 S N 0.360 116.110 115.700 0.084 0.000 2.601 167 S HA 0.317 4.787 4.470 0.001 0.000 0.244 167 S C -0.425 174.213 174.600 0.063 0.000 1.001 167 S CA -0.732 57.506 58.200 0.064 0.000 0.984 167 S CB -0.293 62.924 63.200 0.028 0.000 0.842 167 S HN 0.622 nan 8.310 nan 0.000 0.474 168 Y N 2.678 122.994 120.300 0.027 0.000 2.442 168 Y HA 0.215 4.766 4.550 0.001 0.000 0.330 168 Y C 0.112 176.077 175.900 0.108 0.000 1.129 168 Y CA -0.939 57.191 58.100 0.050 0.000 1.365 168 Y CB 0.150 38.633 38.460 0.038 0.000 1.233 168 Y HN 0.328 nan 8.280 nan 0.000 0.529 169 Y N 6.234 126.170 120.300 -0.607 0.000 2.745 169 Y HA 0.177 4.728 4.550 0.001 0.000 0.335 169 Y C 0.909 176.752 175.900 -0.095 0.000 1.212 169 Y CA -0.337 57.570 58.100 -0.321 0.000 1.535 169 Y CB 0.520 38.761 38.460 -0.365 0.000 1.220 169 Y HN 0.787 nan 8.280 nan 0.000 0.531 170 A N 3.603 126.273 122.820 -0.250 0.000 2.168 170 A HA -0.033 4.288 4.320 0.001 0.000 0.215 170 A C 1.567 178.905 177.584 -0.409 0.000 1.152 170 A CA 1.401 53.317 52.037 -0.201 0.000 0.716 170 A CB -0.211 18.735 19.000 -0.091 0.000 0.794 170 A HN 0.613 nan 8.150 nan 0.000 0.465 171 S N -0.387 114.696 115.700 -1.029 0.000 2.651 171 S HA 0.220 4.691 4.470 0.001 0.000 0.246 171 S C 0.448 174.646 174.600 -0.671 0.000 1.039 171 S CA -0.116 57.633 58.200 -0.752 0.000 1.013 171 S CB 0.018 62.892 63.200 -0.543 0.000 0.861 171 S HN 0.487 nan 8.310 nan 0.000 0.485 172 S N 1.804 117.189 115.700 -0.526 0.000 2.566 172 S HA 0.097 4.567 4.470 0.001 0.000 0.280 172 S C 1.442 176.036 174.600 -0.009 0.000 1.343 172 S CA -0.180 58.023 58.200 0.005 0.000 1.036 172 S CB 0.423 63.739 63.200 0.192 0.000 0.866 172 S HN 0.197 nan 8.310 nan 0.000 0.526 173 K N 2.171 122.552 120.400 -0.032 0.000 2.209 173 K HA -0.053 4.268 4.320 0.001 0.000 0.204 173 K C -0.269 176.025 176.600 -0.511 0.000 1.048 173 K CA 1.296 57.392 56.287 -0.318 0.000 0.940 173 K CB -0.300 31.906 32.500 -0.490 0.000 0.729 173 K HN 0.669 nan 8.250 nan 0.000 0.451 174 Y N 0.448 120.858 120.300 0.184 0.000 2.364 174 Y HA 0.283 4.834 4.550 0.001 0.000 0.340 174 Y C 0.273 176.306 175.900 0.221 0.000 0.975 174 Y CA -0.997 57.239 58.100 0.227 0.000 1.089 174 Y CB 1.585 40.223 38.460 0.298 0.000 1.192 174 Y HN -0.120 nan 8.280 nan 0.000 0.454 175 E N 3.418 123.776 120.200 0.264 0.000 2.249 175 E HA 0.330 4.681 4.350 0.001 0.000 0.280 175 E C -0.942 175.686 176.600 0.048 0.000 1.016 175 E CA -0.651 55.816 56.400 0.112 0.000 0.830 175 E CB 0.794 30.536 29.700 0.069 0.000 1.081 175 E HN 0.473 nan 8.360 nan 0.000 0.395 176 I N 6.235 126.692 120.570 -0.189 0.000 2.342 176 I HA 0.033 4.204 4.170 0.001 0.000 0.291 176 I C 1.089 177.156 176.117 -0.084 0.000 1.010 176 I CA 0.165 61.351 61.300 -0.191 0.000 1.308 176 I CB 0.932 38.657 38.000 -0.460 0.000 1.400 176 I HN 0.736 nan 8.210 nan 0.000 0.488 177 L N 4.342 125.558 121.223 -0.011 0.000 2.253 177 L HA 0.086 4.427 4.340 0.001 0.000 0.205 177 L C 0.662 177.524 176.870 -0.014 0.000 1.078 177 L CA 0.568 55.403 54.840 -0.008 0.000 0.805 177 L CB -0.077 41.986 42.059 0.007 0.000 0.963 177 L HN 0.795 nan 8.230 nan 0.000 0.459 178 S N -1.104 114.592 115.700 -0.007 0.000 2.552 178 S HA 0.777 5.248 4.470 0.001 0.000 0.272 178 S C -1.087 173.507 174.600 -0.011 0.000 1.150 178 S CA -0.439 57.754 58.200 -0.011 0.000 0.849 178 S CB 2.382 65.582 63.200 -0.001 0.000 1.113 178 S HN 0.099 nan 8.310 nan 0.000 0.458 179 A N 1.471 124.278 122.820 -0.021 0.000 2.456 179 A HA 0.851 5.172 4.320 0.001 0.000 0.288 179 A C -0.263 177.305 177.584 -0.026 0.000 1.042 179 A CA -0.272 51.747 52.037 -0.030 0.000 0.738 179 A CB 1.123 20.094 19.000 -0.048 0.000 1.266 179 A HN 1.803 nan 8.150 nan 0.000 0.407 180 T N -0.229 114.307 114.554 -0.031 0.000 2.916 180 T HA 0.777 5.128 4.350 0.001 0.000 0.292 180 T C -0.797 173.882 174.700 -0.035 0.000 1.055 180 T CA -0.674 61.415 62.100 -0.019 0.000 1.009 180 T CB 1.691 70.555 68.868 -0.007 0.000 1.118 180 T HN 0.987 nan 8.240 nan 0.000 0.497 181 Q N 0.558 120.354 119.800 -0.007 0.000 2.337 181 Q HA 0.575 4.915 4.340 0.001 0.000 0.260 181 Q C -1.546 174.472 176.000 0.029 0.000 0.982 181 Q CA -0.870 54.937 55.803 0.007 0.000 0.734 181 Q CB 1.572 30.353 28.738 0.071 0.000 1.272 181 Q HN 0.614 nan 8.270 nan 0.000 0.461 182 T N 2.042 116.611 114.554 0.026 0.000 2.841 182 T HA 0.379 4.730 4.350 0.001 0.000 0.285 182 T C -0.639 174.086 174.700 0.041 0.000 0.991 182 T CA -0.734 61.384 62.100 0.030 0.000 0.966 182 T CB 1.533 70.413 68.868 0.021 0.000 0.962 182 T HN 0.566 nan 8.240 nan 0.000 0.438 183 R N 2.894 123.420 120.500 0.043 0.000 2.442 183 R HA 0.224 4.564 4.340 0.001 0.000 0.291 183 R C -0.560 175.764 176.300 0.040 0.000 1.069 183 R CA 0.077 56.206 56.100 0.048 0.000 1.022 183 R CB 0.416 30.743 30.300 0.044 0.000 0.976 183 R HN 0.637 nan 8.270 nan 0.000 0.443 184 Q N 2.642 122.468 119.800 0.044 0.000 2.375 184 Q HA 0.434 4.774 4.340 0.001 0.000 0.271 184 Q C -1.257 174.757 176.000 0.023 0.000 1.074 184 Q CA -1.131 54.693 55.803 0.034 0.000 0.808 184 Q CB 2.974 31.737 28.738 0.041 0.000 1.327 184 Q HN 0.345 nan 8.270 nan 0.000 0.441 185 V N 1.979 121.889 119.914 -0.008 0.000 2.513 185 V HA 0.398 4.518 4.120 0.001 0.000 0.299 185 V C -0.439 175.569 176.094 -0.143 0.000 1.035 185 V CA -0.596 61.659 62.300 -0.076 0.000 0.889 185 V CB 1.599 33.380 31.823 -0.071 0.000 0.988 185 V HN 0.716 nan 8.190 nan 0.000 0.440 186 Q N 3.085 122.728 119.800 -0.261 0.000 2.423 186 Q HA 0.595 4.936 4.340 0.001 0.000 0.278 186 Q C -1.544 174.087 176.000 -0.615 0.000 1.097 186 Q CA -0.867 54.716 55.803 -0.367 0.000 0.809 186 Q CB 3.120 31.684 28.738 -0.289 0.000 1.391 186 Q HN 0.749 nan 8.270 nan 0.000 0.428 187 H N 0.835 119.653 119.070 -0.419 0.000 2.600 187 H HA 0.421 4.978 4.556 0.001 0.000 0.357 187 H C -1.335 173.694 175.328 -0.499 0.000 1.106 187 H CA -0.400 55.481 56.048 -0.277 0.000 1.193 187 H CB 1.390 31.071 29.762 -0.135 0.000 1.594 187 H HN 0.547 nan 8.280 nan 0.000 0.526 188 Y N 0.150 120.511 120.300 0.101 0.000 2.499 188 Y HA 0.042 4.593 4.550 0.001 0.000 0.347 188 Y C 1.653 177.564 175.900 0.019 0.000 0.987 188 Y CA -0.662 57.440 58.100 0.003 0.000 1.044 188 Y CB 1.971 40.358 38.460 -0.121 0.000 1.245 188 Y HN 0.653 nan 8.280 nan 0.000 0.461 189 S N -0.498 115.302 115.700 0.166 0.000 2.370 189 S HA -0.258 4.213 4.470 0.001 0.000 0.226 189 S C 2.086 176.731 174.600 0.076 0.000 1.033 189 S CA 1.387 59.641 58.200 0.090 0.000 1.011 189 S CB -1.255 61.982 63.200 0.061 0.000 0.852 189 S HN 0.943 nan 8.310 nan 0.000 0.457 190 C N 1.693 121.032 119.300 0.065 0.000 2.375 190 C HA 0.011 4.471 4.460 0.001 0.000 0.274 190 C C 1.408 176.437 174.990 0.064 0.000 1.190 190 C CA -0.582 58.457 59.018 0.035 0.000 1.775 190 C CB -2.107 25.622 27.740 -0.018 0.000 2.067 190 C HN 0.680 nan 8.230 nan 0.000 0.463 191 C N 0.951 120.318 119.300 0.112 0.000 2.563 191 C HA 0.547 5.008 4.460 0.001 0.000 0.314 191 C C -0.955 174.138 174.990 0.171 0.000 1.199 191 C CA -0.689 58.419 59.018 0.151 0.000 1.564 191 C CB 1.419 29.291 27.740 0.219 0.000 2.173 191 C HN 0.430 nan 8.230 nan 0.000 0.485 192 P HA -0.020 nan 4.420 nan 0.000 0.231 192 P C 0.235 177.609 177.300 0.123 0.000 1.168 192 P CA 1.146 64.333 63.100 0.144 0.000 0.779 192 P CB 0.246 32.034 31.700 0.147 0.000 0.844 193 E N 1.940 122.164 120.200 0.040 0.000 2.283 193 E HA 0.319 4.669 4.350 0.001 0.000 0.271 193 E C -2.622 173.741 176.600 -0.395 0.000 1.031 193 E CA -2.765 53.395 56.400 -0.400 0.000 0.868 193 E CB 0.410 29.772 29.700 -0.563 0.000 1.094 193 E HN 0.086 nan 8.360 nan 0.000 0.401 194 P HA 0.232 nan 4.420 nan 0.000 0.282 194 P C -1.308 175.648 177.300 -0.572 0.000 1.249 194 P CA -0.307 62.476 63.100 -0.529 0.000 0.806 194 P CB 0.260 31.694 31.700 -0.444 0.000 0.984 195 Y N 1.634 121.774 120.300 -0.265 0.000 2.393 195 Y HA 0.450 5.000 4.550 0.001 0.000 0.341 195 Y C 0.457 176.328 175.900 -0.048 0.000 0.988 195 Y CA -0.854 57.200 58.100 -0.078 0.000 1.078 195 Y CB 1.731 40.233 38.460 0.070 0.000 1.203 195 Y HN 0.116 nan 8.280 nan 0.000 0.453 196 I N 3.060 123.716 120.570 0.143 0.000 2.509 196 I HA 0.387 4.558 4.170 0.001 0.000 0.293 196 I C -0.876 175.349 176.117 0.180 0.000 1.020 196 I CA -0.948 60.416 61.300 0.106 0.000 1.088 196 I CB 1.494 39.528 38.000 0.057 0.000 1.267 196 I HN 0.732 nan 8.210 nan 0.000 0.430 197 D N 3.748 124.233 120.400 0.142 0.000 2.579 197 D HA 0.597 5.238 4.640 0.001 0.000 0.257 197 D C -1.324 175.029 176.300 0.087 0.000 1.176 197 D CA -0.629 53.438 54.000 0.113 0.000 0.914 197 D CB 2.126 42.993 40.800 0.113 0.000 1.431 197 D HN 0.121 nan 8.370 nan 0.000 0.454 198 V N 1.195 121.167 119.914 0.096 0.000 2.384 198 V HA 0.409 4.529 4.120 0.001 0.000 0.287 198 V C -0.509 175.646 176.094 0.101 0.000 1.020 198 V CA -0.824 61.543 62.300 0.112 0.000 0.850 198 V CB 1.001 32.921 31.823 0.163 0.000 0.987 198 V HN 0.605 nan 8.190 nan 0.000 0.436 199 N N 4.231 122.960 118.700 0.048 0.000 2.420 199 N HA 0.302 5.043 4.740 0.001 0.000 0.249 199 N C -0.844 174.643 175.510 -0.039 0.000 1.033 199 N CA -0.381 52.673 53.050 0.007 0.000 0.944 199 N CB 1.113 39.607 38.487 0.012 0.000 1.113 199 N HN 0.568 nan 8.380 nan 0.000 0.502 200 L N 5.235 126.396 121.223 -0.104 0.000 2.278 200 L HA 0.464 4.805 4.340 0.001 0.000 0.287 200 L C -1.177 175.600 176.870 -0.155 0.000 1.072 200 L CA -0.346 54.359 54.840 -0.225 0.000 0.819 200 L CB 0.749 42.531 42.059 -0.463 0.000 1.176 200 L HN 0.264 nan 8.230 nan 0.000 0.435 201 V N 6.226 126.084 119.914 -0.094 0.000 2.407 201 V HA 0.517 4.638 4.120 0.001 0.000 0.291 201 V C -0.437 175.653 176.094 -0.006 0.000 1.018 201 V CA -0.650 61.635 62.300 -0.025 0.000 0.842 201 V CB 1.779 33.601 31.823 -0.000 0.000 0.996 201 V HN 0.488 nan 8.190 nan 0.000 0.426 202 V N 4.901 124.847 119.914 0.053 0.000 2.487 202 V HA 0.565 4.685 4.120 0.001 0.000 0.298 202 V C -0.131 176.108 176.094 0.240 0.000 1.028 202 V CA -0.866 61.492 62.300 0.097 0.000 0.860 202 V CB 2.061 33.911 31.823 0.044 0.000 0.991 202 V HN 0.655 nan 8.190 nan 0.000 0.427 203 K N 5.390 125.904 120.400 0.189 0.000 2.265 203 K HA 0.646 4.967 4.320 0.001 0.000 0.267 203 K C -1.119 175.622 176.600 0.236 0.000 0.994 203 K CA -0.387 56.001 56.287 0.167 0.000 0.860 203 K CB 1.392 33.924 32.500 0.054 0.000 1.099 203 K HN 0.621 nan 8.250 nan 0.000 0.448 204 F N 1.077 121.023 119.950 -0.006 0.000 2.645 204 F HA 0.687 5.215 4.527 0.001 0.000 0.310 204 F C -0.714 175.119 175.800 0.055 0.000 1.102 204 F CA -1.251 56.757 58.000 0.014 0.000 0.952 204 F CB 1.266 40.275 39.000 0.015 0.000 1.326 204 F HN 0.442 nan 8.300 nan 0.000 0.456 205 R N 0.134 120.731 120.500 0.161 0.000 2.764 205 R HA 0.496 4.836 4.340 0.001 0.000 0.270 205 R C -1.639 174.837 176.300 0.293 0.000 1.014 205 R CA -1.089 55.075 56.100 0.107 0.000 0.904 205 R CB 1.722 32.034 30.300 0.019 0.000 1.236 205 R HN 0.753 nan 8.270 nan 0.000 0.466 206 E N 1.740 122.074 120.200 0.223 0.000 2.415 206 E HA -0.001 4.350 4.350 0.001 0.000 0.263 206 E C -0.328 176.286 176.600 0.024 0.000 0.995 206 E CA -0.084 56.368 56.400 0.088 0.000 0.915 206 E CB 0.854 30.575 29.700 0.034 0.000 0.951 206 E HN 0.244 nan 8.360 nan 0.000 0.449 207 R N 3.079 123.559 120.500 -0.034 0.000 2.640 207 R HA 0.026 4.367 4.340 0.001 0.000 0.270 207 R C -0.088 176.196 176.300 -0.027 0.000 1.024 207 R CA 0.563 56.650 56.100 -0.022 0.000 1.085 207 R CB 0.492 30.763 30.300 -0.048 0.000 0.963 207 R HN 0.496 nan 8.270 nan 0.000 0.426 208 R N 0.000 120.491 120.500 -0.015 0.000 2.786 208 R HA 0.000 4.341 4.340 0.001 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535