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 3cy5_1_B DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVHVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARHFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.287 176.300 -0.021 0.000 1.140 2 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 2 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 3 L N 2.014 123.224 121.223 -0.023 0.000 2.418 3 L HA 0.664 5.004 4.340 0.001 0.000 0.265 3 L C 1.186 178.049 176.870 -0.011 0.000 1.143 3 L CA -0.238 54.592 54.840 -0.017 0.000 0.809 3 L CB 1.490 43.538 42.059 -0.018 0.000 1.124 3 L HN 0.731 nan 8.230 nan 0.000 0.456 4 T N -1.361 113.188 114.554 -0.008 0.000 2.754 4 T HA 0.314 4.665 4.350 0.001 0.000 0.286 4 T C 1.132 175.831 174.700 -0.002 0.000 0.997 4 T CA -0.188 61.909 62.100 -0.005 0.000 0.982 4 T CB 1.158 70.024 68.868 -0.004 0.000 1.027 4 T HN 0.633 nan 8.240 nan 0.000 0.529 5 A N -0.380 122.439 122.820 -0.000 0.000 1.972 5 A HA -0.064 4.257 4.320 0.001 0.000 0.219 5 A C 2.301 179.890 177.584 0.008 0.000 1.169 5 A CA 1.746 53.785 52.037 0.003 0.000 0.635 5 A CB -1.082 17.919 19.000 0.002 0.000 0.810 5 A HN 1.028 nan 8.150 nan 0.000 0.446 6 E N -0.048 120.156 120.200 0.007 0.000 2.051 6 E HA -0.240 4.110 4.350 0.001 0.000 0.192 6 E C 1.899 178.509 176.600 0.016 0.000 0.991 6 E CA 1.545 57.952 56.400 0.011 0.000 0.799 6 E CB -0.132 29.571 29.700 0.005 0.000 0.748 6 E HN 0.760 nan 8.360 nan 0.000 0.449 7 E N 0.323 120.530 120.200 0.011 0.000 2.072 7 E HA -0.164 4.186 4.350 0.001 0.000 0.191 7 E C 2.154 178.772 176.600 0.030 0.000 0.985 7 E CA 0.969 57.378 56.400 0.016 0.000 0.801 7 E CB 0.042 29.744 29.700 0.003 0.000 0.750 7 E HN 0.153 nan 8.360 nan 0.000 0.452 8 K N 0.582 120.994 120.400 0.021 0.000 2.032 8 K HA -0.158 4.162 4.320 0.001 0.000 0.209 8 K C 2.201 178.830 176.600 0.047 0.000 1.048 8 K CA 1.264 57.566 56.287 0.025 0.000 0.927 8 K CB -0.163 32.341 32.500 0.008 0.000 0.712 8 K HN 0.064 nan 8.250 nan 0.000 0.441 9 A N 1.307 124.152 122.820 0.042 0.000 1.873 9 A HA -0.085 4.236 4.320 0.001 0.000 0.215 9 A C 2.356 179.988 177.584 0.080 0.000 1.186 9 A CA 1.767 53.835 52.037 0.052 0.000 0.616 9 A CB -0.693 18.329 19.000 0.037 0.000 0.823 9 A HN 0.339 nan 8.150 nan 0.000 0.442 10 A N -0.962 121.905 122.820 0.077 0.000 1.933 10 A HA -0.005 4.315 4.320 0.001 0.000 0.218 10 A C 2.287 179.975 177.584 0.174 0.000 1.175 10 A CA 1.785 53.882 52.037 0.099 0.000 0.628 10 A CB -0.879 18.157 19.000 0.060 0.000 0.814 10 A HN 0.588 nan 8.150 nan 0.000 0.444 11 V N -0.858 119.167 119.914 0.185 0.000 2.591 11 V HA -0.114 4.007 4.120 0.001 0.000 0.249 11 V C 2.549 178.861 176.094 0.362 0.000 1.053 11 V CA 2.494 64.982 62.300 0.313 0.000 1.068 11 V CB -0.453 31.521 31.823 0.252 0.000 0.689 11 V HN 0.602 nan 8.190 nan 0.000 0.462 12 T N 0.157 114.849 114.554 0.229 0.000 2.857 12 T HA -0.024 4.326 4.350 0.001 0.000 0.266 12 T C 1.953 176.779 174.700 0.210 0.000 1.048 12 T CA 1.350 63.576 62.100 0.211 0.000 1.139 12 T CB -0.269 68.669 68.868 0.117 0.000 0.874 12 T HN 0.585 nan 8.240 nan 0.000 0.455 13 A N 1.012 123.941 122.820 0.180 0.000 1.933 13 A HA -0.029 4.292 4.320 0.001 0.000 0.218 13 A C 1.973 179.663 177.584 0.175 0.000 1.175 13 A CA 1.291 53.416 52.037 0.147 0.000 0.628 13 A CB -0.877 18.199 19.000 0.126 0.000 0.814 13 A HN 0.520 nan 8.150 nan 0.000 0.444 14 F N -0.915 119.099 119.950 0.106 0.000 2.146 14 F HA -0.139 4.389 4.527 0.000 0.000 0.298 14 F C 2.136 177.977 175.800 0.068 0.000 1.096 14 F CA 1.376 59.410 58.000 0.057 0.000 1.275 14 F CB -0.420 38.626 39.000 0.077 0.000 1.008 14 F HN 0.514 nan 8.300 nan 0.000 0.480 15 W N 1.454 122.634 121.300 -0.199 0.000 2.358 15 W HA -0.120 4.540 4.660 0.000 0.000 0.303 15 W C 2.291 178.659 176.519 -0.251 0.000 1.208 15 W CA 1.492 58.672 57.345 -0.276 0.000 1.274 15 W CB -0.824 28.651 29.460 0.025 0.000 1.138 15 W HN 0.195 nan 8.180 nan 0.000 0.515 16 G N 1.059 109.801 108.800 -0.098 0.000 2.469 16 G HA2 -0.332 3.628 3.960 0.001 0.000 0.220 16 G HA3 -0.332 3.628 3.960 0.001 0.000 0.220 16 G C 1.483 176.211 174.900 -0.287 0.000 1.136 16 G CA 1.230 46.235 45.100 -0.159 0.000 0.759 16 G HN 0.310 nan 8.290 nan 0.000 0.562 17 K N -0.051 120.170 120.400 -0.298 0.000 2.211 17 K HA 0.071 4.392 4.320 0.001 0.000 0.203 17 K C 0.651 176.995 176.600 -0.427 0.000 1.050 17 K CA 0.033 56.151 56.287 -0.282 0.000 0.945 17 K CB -0.060 32.364 32.500 -0.127 0.000 0.732 17 K HN 0.182 nan 8.250 nan 0.000 0.451 18 V N 3.302 122.835 119.914 -0.635 0.000 2.485 18 V HA -0.057 4.063 4.120 0.001 0.000 0.287 18 V C -0.053 175.689 176.094 -0.587 0.000 1.022 18 V CA 0.001 61.919 62.300 -0.637 0.000 1.067 18 V CB -0.119 30.996 31.823 -1.181 0.000 0.967 18 V HN 0.249 nan 8.190 nan 0.000 0.479 19 H N 3.686 122.599 119.070 -0.261 0.000 3.205 19 H HA 0.160 4.716 4.556 0.001 0.000 0.262 19 H C 1.148 176.326 175.328 -0.250 0.000 1.333 19 H CA -0.058 55.860 56.048 -0.217 0.000 1.499 19 H CB 0.574 30.249 29.762 -0.145 0.000 1.609 19 H HN 0.582 nan 8.280 nan 0.000 0.498 20 V N 0.517 120.303 119.914 -0.213 0.000 2.407 20 V HA -0.287 3.834 4.120 0.001 0.000 0.248 20 V C 1.996 178.042 176.094 -0.081 0.000 1.055 20 V CA 1.849 64.035 62.300 -0.189 0.000 1.049 20 V CB -0.143 31.597 31.823 -0.138 0.000 0.662 20 V HN 0.774 nan 8.190 nan 0.000 0.455 21 D N 0.958 121.334 120.400 -0.041 0.000 2.158 21 D HA -0.311 4.329 4.640 0.001 0.000 0.197 21 D C 1.829 178.114 176.300 -0.025 0.000 0.995 21 D CA 2.224 56.213 54.000 -0.018 0.000 0.846 21 D CB -0.367 40.430 40.800 -0.005 0.000 0.941 21 D HN 0.714 nan 8.370 nan 0.000 0.456 22 E N 0.055 120.231 120.200 -0.040 0.000 2.230 22 E HA -0.002 4.348 4.350 0.001 0.000 0.192 22 E C 2.383 178.928 176.600 -0.092 0.000 0.987 22 E CA 0.257 56.635 56.400 -0.038 0.000 0.841 22 E CB 0.472 30.158 29.700 -0.023 0.000 0.783 22 E HN 0.189 nan 8.360 nan 0.000 0.481 23 V N 0.513 120.322 119.914 -0.174 0.000 2.685 23 V HA -0.014 4.107 4.120 0.001 0.000 0.244 23 V C 2.261 178.292 176.094 -0.104 0.000 1.054 23 V CA 1.541 63.688 62.300 -0.256 0.000 1.076 23 V CB -0.320 31.314 31.823 -0.315 0.000 0.725 23 V HN 0.332 nan 8.190 nan 0.000 0.467 24 G N 0.665 109.437 108.800 -0.047 0.000 2.459 24 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 24 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 24 G C 1.632 176.541 174.900 0.015 0.000 1.183 24 G CA 1.044 46.149 45.100 0.008 0.000 0.776 24 G HN 0.565 nan 8.290 nan 0.000 0.552 25 G N 0.044 108.852 108.800 0.014 0.000 2.422 25 G HA2 -0.112 3.849 3.960 0.001 0.000 0.218 25 G HA3 -0.112 3.849 3.960 0.001 0.000 0.218 25 G C 1.532 176.445 174.900 0.023 0.000 1.140 25 G CA 1.139 46.255 45.100 0.027 0.000 0.775 25 G HN 0.537 nan 8.290 nan 0.000 0.545 26 E N 0.437 120.647 120.200 0.017 0.000 2.047 26 E HA -0.025 4.325 4.350 0.001 0.000 0.191 26 E C 2.833 179.448 176.600 0.024 0.000 0.987 26 E CA 0.864 57.282 56.400 0.029 0.000 0.799 26 E CB -0.214 29.525 29.700 0.065 0.000 0.752 26 E HN 0.297 nan 8.360 nan 0.000 0.449 27 A N 1.178 124.008 122.820 0.018 0.000 1.892 27 A HA -0.213 4.107 4.320 0.001 0.000 0.218 27 A C 2.171 179.780 177.584 0.042 0.000 1.188 27 A CA 1.582 53.638 52.037 0.031 0.000 0.631 27 A CB -0.752 18.264 19.000 0.026 0.000 0.822 27 A HN 0.387 nan 8.150 nan 0.000 0.447 28 L N -0.437 120.807 121.223 0.035 0.000 2.109 28 L HA 0.083 4.424 4.340 0.001 0.000 0.207 28 L C 2.448 179.302 176.870 -0.027 0.000 1.086 28 L CA 1.809 56.659 54.840 0.016 0.000 0.760 28 L CB -0.701 41.377 42.059 0.031 0.000 0.910 28 L HN 0.331 nan 8.230 nan 0.000 0.437 29 G N -0.595 108.200 108.800 -0.009 0.000 2.446 29 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 29 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 29 G C 1.710 176.592 174.900 -0.030 0.000 1.168 29 G CA 0.795 45.885 45.100 -0.018 0.000 0.771 29 G HN 0.358 nan 8.290 nan 0.000 0.551 30 R N -0.514 119.975 120.500 -0.018 0.000 2.120 30 R HA 0.017 4.357 4.340 0.001 0.000 0.234 30 R C 2.490 178.754 176.300 -0.060 0.000 1.123 30 R CA 0.969 57.045 56.100 -0.039 0.000 0.975 30 R CB -0.454 29.837 30.300 -0.016 0.000 0.866 30 R HN 0.392 nan 8.270 nan 0.000 0.446 31 L N 1.155 122.375 121.223 -0.006 0.000 1.994 31 L HA -0.163 4.177 4.340 0.001 0.000 0.208 31 L C 2.008 178.853 176.870 -0.042 0.000 1.071 31 L CA 1.685 56.551 54.840 0.044 0.000 0.745 31 L CB -0.323 41.787 42.059 0.084 0.000 0.892 31 L HN 0.101 nan 8.230 nan 0.000 0.431 32 L N -1.592 119.587 121.223 -0.073 0.000 2.083 32 L HA -0.204 4.136 4.340 0.001 0.000 0.209 32 L C 2.375 179.192 176.870 -0.088 0.000 1.083 32 L CA 0.991 55.782 54.840 -0.082 0.000 0.752 32 L CB -0.774 41.229 42.059 -0.094 0.000 0.899 32 L HN 0.174 nan 8.230 nan 0.000 0.433 33 V N -0.854 119.003 119.914 -0.095 0.000 2.283 33 V HA -0.177 3.943 4.120 0.001 0.000 0.243 33 V C 2.314 178.310 176.094 -0.164 0.000 1.039 33 V CA 1.354 63.595 62.300 -0.099 0.000 1.016 33 V CB -0.015 31.763 31.823 -0.076 0.000 0.650 33 V HN 0.172 nan 8.190 nan 0.000 0.449 34 V N -1.581 118.165 119.914 -0.280 0.000 2.591 34 V HA -0.082 4.038 4.120 0.001 0.000 0.249 34 V C 0.742 176.428 176.094 -0.679 0.000 1.053 34 V CA 1.174 63.176 62.300 -0.496 0.000 1.068 34 V CB -0.530 30.868 31.823 -0.709 0.000 0.689 34 V HN 0.604 nan 8.190 nan 0.000 0.462 35 Y N -0.560 119.526 120.300 -0.357 0.000 2.747 35 Y HA 0.409 4.959 4.550 0.000 0.000 0.362 35 Y C -1.967 173.400 175.900 -0.889 0.000 1.026 35 Y CA -3.156 54.392 58.100 -0.921 0.000 1.135 35 Y CB 0.254 38.052 38.460 -1.102 0.000 1.175 35 Y HN 0.198 nan 8.280 nan 0.000 0.643 36 P HA -0.163 nan 4.420 nan 0.000 0.223 36 P C 1.233 178.568 177.300 0.058 0.000 1.144 36 P CA 1.424 64.492 63.100 -0.053 0.000 0.783 36 P CB -0.074 31.666 31.700 0.067 0.000 0.771 37 W N 0.071 121.463 121.300 0.153 0.000 2.465 37 W HA -0.113 4.547 4.660 0.000 0.000 0.268 37 W C 1.559 178.193 176.519 0.193 0.000 1.242 37 W CA 1.473 58.897 57.345 0.131 0.000 1.248 37 W CB -2.510 27.019 29.460 0.115 0.000 1.118 37 W HN -0.077 nan 8.180 nan 0.000 0.587 38 T N -1.318 113.191 114.554 -0.074 0.000 2.946 38 T HA -0.246 4.104 4.350 0.001 0.000 0.271 38 T C 1.516 176.461 174.700 0.408 0.000 1.104 38 T CA 1.710 63.944 62.100 0.225 0.000 1.114 38 T CB -0.617 68.301 68.868 0.084 0.000 0.867 38 T HN 0.509 nan 8.240 nan 0.000 0.513 39 Q N 0.486 120.426 119.800 0.234 0.000 2.224 39 Q HA -0.016 4.325 4.340 0.001 0.000 0.203 39 Q C 2.483 178.576 176.000 0.155 0.000 0.970 39 Q CA 0.800 56.739 55.803 0.228 0.000 0.865 39 Q CB -0.299 28.511 28.738 0.120 0.000 0.922 39 Q HN 0.572 nan 8.270 nan 0.000 0.445 40 R N 0.437 120.964 120.500 0.045 0.000 2.178 40 R HA -0.208 4.132 4.340 0.001 0.000 0.257 40 R C 1.156 177.241 176.300 -0.359 0.000 1.163 40 R CA 1.668 57.645 56.100 -0.205 0.000 0.981 40 R CB -0.144 29.927 30.300 -0.382 0.000 0.878 40 R HN 0.231 nan 8.270 nan 0.000 0.454 41 F N -1.697 118.180 119.950 -0.122 0.000 2.797 41 F HA 0.135 4.662 4.527 0.001 0.000 0.302 41 F C 0.392 175.723 175.800 -0.781 0.000 1.130 41 F CA 0.155 57.884 58.000 -0.451 0.000 1.387 41 F CB 0.494 39.125 39.000 -0.615 0.000 1.107 41 F HN -0.083 nan 8.300 nan 0.000 0.577 42 F N -0.754 119.122 119.950 -0.123 0.000 2.841 42 F HA 0.253 4.780 4.527 0.000 0.000 0.358 42 F C 1.297 176.988 175.800 -0.182 0.000 1.261 42 F CA -0.621 57.133 58.000 -0.410 0.000 1.233 42 F CB -0.298 38.345 39.000 -0.595 0.000 1.008 42 F HN -0.113 nan 8.300 nan 0.000 0.507 43 E N 0.279 120.501 120.200 0.037 0.000 2.152 43 E HA -0.146 4.204 4.350 0.001 0.000 0.192 43 E C 2.240 178.927 176.600 0.146 0.000 0.983 43 E CA 1.391 57.840 56.400 0.083 0.000 0.818 43 E CB 0.101 29.820 29.700 0.032 0.000 0.758 43 E HN 0.363 nan 8.360 nan 0.000 0.467 44 S N 0.022 115.829 115.700 0.178 0.000 2.500 44 S HA -0.108 4.362 4.470 0.001 0.000 0.239 44 S C 1.359 176.190 174.600 0.385 0.000 0.989 44 S CA 0.470 58.817 58.200 0.245 0.000 0.951 44 S CB -0.258 63.081 63.200 0.231 0.000 0.759 44 S HN 0.116 nan 8.310 nan 0.000 0.523 45 F N 2.633 122.643 119.950 0.100 0.000 2.780 45 F HA 0.386 4.913 4.527 0.000 0.000 0.299 45 F C 1.975 177.815 175.800 0.066 0.000 1.146 45 F CA -0.402 57.656 58.000 0.096 0.000 1.428 45 F CB -0.638 38.443 39.000 0.135 0.000 1.115 45 F HN 0.506 nan 8.300 nan 0.000 0.583 46 G N -0.091 108.843 108.800 0.224 0.000 2.496 46 G HA2 -0.274 3.687 3.960 0.001 0.000 0.243 46 G HA3 -0.274 3.687 3.960 0.001 0.000 0.243 46 G C -0.544 174.426 174.900 0.117 0.000 1.176 46 G CA -0.290 44.887 45.100 0.129 0.000 0.940 46 G HN 0.121 nan 8.290 nan 0.000 0.573 47 D N 1.470 121.920 120.400 0.084 0.000 2.389 47 D HA 0.365 5.005 4.640 0.001 0.000 0.263 47 D C 1.206 177.551 176.300 0.075 0.000 1.255 47 D CA 0.353 54.393 54.000 0.067 0.000 0.914 47 D CB -0.045 40.783 40.800 0.046 0.000 1.116 47 D HN 0.443 nan 8.370 nan 0.000 0.502 48 L N 2.787 124.053 121.223 0.072 0.000 3.267 48 L HA 0.059 4.399 4.340 0.001 0.000 0.289 48 L C 1.963 178.859 176.870 0.044 0.000 1.260 48 L CA -0.200 54.678 54.840 0.063 0.000 1.034 48 L CB 0.227 42.333 42.059 0.077 0.000 1.413 48 L HN 0.280 nan 8.230 nan 0.000 0.594 49 S N -0.941 114.782 115.700 0.039 0.000 2.345 49 S HA -0.066 4.405 4.470 0.001 0.000 0.220 49 S C 1.161 175.776 174.600 0.024 0.000 1.031 49 S CA 1.109 59.328 58.200 0.031 0.000 0.996 49 S CB -0.461 62.756 63.200 0.028 0.000 0.882 49 S HN 0.477 nan 8.310 nan 0.000 0.445 50 T N -2.658 111.908 114.554 0.020 0.000 2.950 50 T HA 0.824 5.174 4.350 0.001 0.000 0.288 50 T C 1.176 175.881 174.700 0.008 0.000 1.035 50 T CA -0.405 61.702 62.100 0.013 0.000 1.028 50 T CB 1.519 70.393 68.868 0.011 0.000 1.109 50 T HN 0.270 nan 8.240 nan 0.000 0.514 51 A N 0.887 123.708 122.820 0.001 0.000 1.908 51 A HA -0.071 4.249 4.320 0.001 0.000 0.218 51 A C 1.930 179.513 177.584 -0.002 0.000 1.181 51 A CA 1.893 53.927 52.037 -0.005 0.000 0.627 51 A CB -1.141 17.852 19.000 -0.011 0.000 0.818 51 A HN 0.884 nan 8.150 nan 0.000 0.445 52 D N -0.345 120.055 120.400 0.001 0.000 2.178 52 D HA 0.052 4.692 4.640 0.001 0.000 0.202 52 D C 2.211 178.516 176.300 0.007 0.000 0.974 52 D CA 1.206 55.208 54.000 0.002 0.000 0.841 52 D CB -0.311 40.490 40.800 0.000 0.000 0.953 52 D HN 0.411 nan 8.370 nan 0.000 0.478 53 A N 0.380 123.207 122.820 0.012 0.000 1.877 53 A HA -0.155 4.165 4.320 0.001 0.000 0.216 53 A C 2.489 180.088 177.584 0.025 0.000 1.186 53 A CA 1.339 53.387 52.037 0.019 0.000 0.620 53 A CB -0.785 18.230 19.000 0.024 0.000 0.822 53 A HN 0.147 nan 8.150 nan 0.000 0.443 54 V N -0.041 119.886 119.914 0.022 0.000 2.307 54 V HA -0.261 3.859 4.120 0.001 0.000 0.245 54 V C 2.648 178.754 176.094 0.020 0.000 1.045 54 V CA 1.997 64.312 62.300 0.024 0.000 1.024 54 V CB -0.650 31.177 31.823 0.008 0.000 0.651 54 V HN 0.500 nan 8.190 nan 0.000 0.449 55 M N 0.023 119.630 119.600 0.010 0.000 2.296 55 M HA -0.044 4.436 4.480 0.001 0.000 0.265 55 M C 1.495 177.803 176.300 0.012 0.000 1.064 55 M CA 1.320 56.625 55.300 0.009 0.000 1.109 55 M CB -1.230 31.371 32.600 0.003 0.000 1.396 55 M HN 0.392 nan 8.290 nan 0.000 0.430 56 N N 0.401 119.109 118.700 0.012 0.000 2.230 56 N HA 0.014 4.754 4.740 0.001 0.000 0.202 56 N C 0.175 175.692 175.510 0.013 0.000 1.119 56 N CA -0.024 53.032 53.050 0.010 0.000 0.851 56 N CB 0.162 38.652 38.487 0.005 0.000 0.990 56 N HN 0.313 nan 8.380 nan 0.000 0.497 57 N N 2.563 121.276 118.700 0.023 0.000 2.452 57 N HA 0.050 4.791 4.740 0.001 0.000 0.266 57 N C -1.703 173.811 175.510 0.008 0.000 1.209 57 N CA -1.185 51.880 53.050 0.026 0.000 0.929 57 N CB 1.663 40.186 38.487 0.061 0.000 1.063 57 N HN -0.035 nan 8.380 nan 0.000 0.472 58 P HA -0.095 nan 4.420 nan 0.000 0.216 58 P C 0.744 178.004 177.300 -0.067 0.000 1.150 58 P CA 1.540 64.621 63.100 -0.032 0.000 0.837 58 P CB 0.371 32.050 31.700 -0.036 0.000 0.786 59 K N -0.777 119.538 120.400 -0.142 0.000 2.155 59 K HA -0.033 4.288 4.320 0.001 0.000 0.203 59 K C 1.916 178.386 176.600 -0.217 0.000 1.052 59 K CA 0.837 56.917 56.287 -0.345 0.000 0.948 59 K CB -0.630 31.433 32.500 -0.728 0.000 0.728 59 K HN -0.018 nan 8.250 nan 0.000 0.448 60 V N 2.060 121.990 119.914 0.025 0.000 2.343 60 V HA -0.266 3.854 4.120 0.001 0.000 0.247 60 V C 2.068 178.244 176.094 0.136 0.000 1.051 60 V CA 1.698 64.118 62.300 0.200 0.000 1.036 60 V CB -0.351 31.555 31.823 0.137 0.000 0.654 60 V HN 0.286 nan 8.190 nan 0.000 0.451 61 K N 0.357 120.794 120.400 0.062 0.000 2.002 61 K HA -0.115 4.205 4.320 0.001 0.000 0.209 61 K C 2.346 178.978 176.600 0.054 0.000 1.048 61 K CA 1.543 57.858 56.287 0.046 0.000 0.930 61 K CB -0.494 32.019 32.500 0.020 0.000 0.714 61 K HN 0.453 nan 8.250 nan 0.000 0.438 62 A N 1.177 124.022 122.820 0.042 0.000 1.933 62 A HA -0.226 4.095 4.320 0.001 0.000 0.218 62 A C 1.986 179.643 177.584 0.122 0.000 1.175 62 A CA 1.885 53.954 52.037 0.053 0.000 0.628 62 A CB -0.744 18.266 19.000 0.017 0.000 0.814 62 A HN 0.409 nan 8.150 nan 0.000 0.444 63 H N -0.409 118.714 119.070 0.088 0.000 2.389 63 H HA 0.032 4.589 4.556 0.001 0.000 0.299 63 H C 2.120 177.561 175.328 0.190 0.000 1.081 63 H CA 1.674 57.843 56.048 0.201 0.000 1.345 63 H CB -0.554 29.458 29.762 0.417 0.000 1.393 63 H HN 0.316 nan 8.280 nan 0.000 0.520 64 G N 0.703 109.529 108.800 0.043 0.000 2.422 64 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 64 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 64 G C 1.734 176.640 174.900 0.010 0.000 1.146 64 G CA 0.681 45.777 45.100 -0.006 0.000 0.769 64 G HN 0.374 nan 8.290 nan 0.000 0.547 65 K N 0.689 121.107 120.400 0.030 0.000 2.057 65 K HA -0.054 4.267 4.320 0.001 0.000 0.206 65 K C 2.464 179.102 176.600 0.063 0.000 1.050 65 K CA 1.169 57.484 56.287 0.046 0.000 0.935 65 K CB -0.215 32.309 32.500 0.039 0.000 0.715 65 K HN 0.221 nan 8.250 nan 0.000 0.439 66 K N 0.330 120.756 120.400 0.043 0.000 2.097 66 K HA -0.104 4.216 4.320 0.001 0.000 0.206 66 K C 2.057 178.693 176.600 0.061 0.000 1.049 66 K CA 1.238 57.559 56.287 0.057 0.000 0.933 66 K CB -0.084 32.466 32.500 0.082 0.000 0.717 66 K HN -0.037 nan 8.250 nan 0.000 0.442 67 V N 1.957 121.866 119.914 -0.008 0.000 2.287 67 V HA -0.256 3.864 4.120 0.001 0.000 0.248 67 V C 2.199 178.479 176.094 0.310 0.000 1.053 67 V CA 1.642 64.009 62.300 0.111 0.000 1.027 67 V CB -0.397 31.464 31.823 0.064 0.000 0.646 67 V HN 0.318 nan 8.190 nan 0.000 0.447 68 L N -0.444 120.949 121.223 0.283 0.000 2.093 68 L HA -0.139 4.202 4.340 0.001 0.000 0.208 68 L C 2.379 179.521 176.870 0.452 0.000 1.085 68 L CA 1.420 56.515 54.840 0.425 0.000 0.755 68 L CB -0.903 41.350 42.059 0.323 0.000 0.904 68 L HN 0.359 nan 8.230 nan 0.000 0.435 69 D N 0.071 120.637 120.400 0.278 0.000 2.158 69 D HA -0.182 4.458 4.640 0.001 0.000 0.197 69 D C 2.342 178.751 176.300 0.182 0.000 0.995 69 D CA 1.788 55.916 54.000 0.214 0.000 0.846 69 D CB -0.026 40.849 40.800 0.125 0.000 0.941 69 D HN 0.360 nan 8.370 nan 0.000 0.456 70 S N -0.513 115.290 115.700 0.172 0.000 2.406 70 S HA -0.102 4.368 4.470 0.001 0.000 0.228 70 S C 2.048 176.706 174.600 0.096 0.000 1.020 70 S CA 0.271 58.506 58.200 0.060 0.000 0.965 70 S CB -0.680 62.569 63.200 0.082 0.000 0.798 70 S HN 0.121 nan 8.310 nan 0.000 0.488 71 F N 2.313 122.341 119.950 0.130 0.000 2.186 71 F HA 0.019 4.546 4.527 0.000 0.000 0.299 71 F C 2.954 178.680 175.800 -0.123 0.000 1.090 71 F CA 1.357 59.342 58.000 -0.025 0.000 1.307 71 F CB -0.531 38.352 39.000 -0.195 0.000 1.019 71 F HN 0.203 nan 8.300 nan 0.000 0.489 72 S N -0.216 115.658 115.700 0.290 0.000 2.368 72 S HA -0.213 4.257 4.470 0.001 0.000 0.224 72 S C 1.825 176.516 174.600 0.151 0.000 1.029 72 S CA 1.368 59.769 58.200 0.336 0.000 0.988 72 S CB -0.482 63.000 63.200 0.471 0.000 0.838 72 S HN 0.362 nan 8.310 nan 0.000 0.462 73 N N 1.379 120.129 118.700 0.083 0.000 2.084 73 N HA -0.074 4.667 4.740 0.001 0.000 0.190 73 N C 1.805 177.337 175.510 0.036 0.000 1.030 73 N CA 1.694 54.758 53.050 0.024 0.000 0.849 73 N CB -0.911 37.510 38.487 -0.109 0.000 1.012 73 N HN 0.339 nan 8.380 nan 0.000 0.423 74 G N 0.659 109.438 108.800 -0.034 0.000 2.476 74 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 74 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 74 G C 1.412 176.331 174.900 0.032 0.000 1.164 74 G CA 1.086 46.228 45.100 0.069 0.000 0.768 74 G HN 0.236 nan 8.290 nan 0.000 0.560 75 M N 0.390 119.972 119.600 -0.031 0.000 2.260 75 M HA -0.067 4.413 4.480 0.001 0.000 0.261 75 M C 2.170 178.454 176.300 -0.026 0.000 1.066 75 M CA 1.258 56.530 55.300 -0.047 0.000 1.082 75 M CB -0.683 31.887 32.600 -0.050 0.000 1.388 75 M HN 0.256 nan 8.290 nan 0.000 0.419 76 K N -1.381 118.997 120.400 -0.037 0.000 2.426 76 K HA 0.017 4.337 4.320 0.001 0.000 0.193 76 K C 0.305 176.596 176.600 -0.516 0.000 1.028 76 K CA 0.474 56.629 56.287 -0.220 0.000 1.047 76 K CB 0.324 32.696 32.500 -0.214 0.000 0.821 76 K HN 0.429 nan 8.250 nan 0.000 0.513 77 H N 0.115 119.163 119.070 -0.036 0.000 2.779 77 H HA 0.137 4.693 4.556 0.001 0.000 0.230 77 H C 0.670 175.978 175.328 -0.032 0.000 1.365 77 H CA -0.129 55.895 56.048 -0.040 0.000 1.086 77 H CB 0.354 30.079 29.762 -0.062 0.000 2.038 77 H HN 0.008 nan 8.280 nan 0.000 0.558 78 L N -0.141 121.091 121.223 0.016 0.000 2.265 78 L HA -0.127 4.213 4.340 0.001 0.000 0.215 78 L C 1.270 178.138 176.870 -0.003 0.000 1.117 78 L CA 1.276 56.113 54.840 -0.004 0.000 0.782 78 L CB 0.066 42.108 42.059 -0.029 0.000 0.914 78 L HN 0.207 nan 8.230 nan 0.000 0.441 79 D N -1.104 119.299 120.400 0.006 0.000 2.349 79 D HA -0.012 4.629 4.640 0.001 0.000 0.214 79 D C 0.103 176.408 176.300 0.008 0.000 1.063 79 D CA 0.494 54.494 54.000 0.001 0.000 0.847 79 D CB 0.465 41.263 40.800 -0.003 0.000 0.933 79 D HN 0.183 nan 8.370 nan 0.000 0.513 80 D N 0.400 120.819 120.400 0.032 0.000 2.945 80 D HA 0.134 4.774 4.640 0.001 0.000 0.340 80 D C 1.267 177.576 176.300 0.015 0.000 1.240 80 D CA -0.177 53.830 54.000 0.012 0.000 0.749 80 D CB 0.044 40.855 40.800 0.018 0.000 1.217 80 D HN -0.091 nan 8.370 nan 0.000 0.514 81 L N 0.267 121.502 121.223 0.020 0.000 2.141 81 L HA -0.017 4.323 4.340 0.001 0.000 0.209 81 L C 2.405 179.318 176.870 0.071 0.000 1.094 81 L CA 0.751 55.644 54.840 0.088 0.000 0.763 81 L CB -0.139 41.921 42.059 0.002 0.000 0.908 81 L HN 0.178 nan 8.230 nan 0.000 0.437 82 K N 0.466 120.828 120.400 -0.062 0.000 2.001 82 K HA -0.189 4.132 4.320 0.001 0.000 0.214 82 K C 2.064 178.603 176.600 -0.102 0.000 1.050 82 K CA 1.757 57.953 56.287 -0.152 0.000 0.934 82 K CB -0.426 31.903 32.500 -0.285 0.000 0.718 82 K HN 0.325 nan 8.250 nan 0.000 0.443 83 G N -0.516 108.226 108.800 -0.097 0.000 2.418 83 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 83 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 83 G C 1.431 176.244 174.900 -0.146 0.000 1.158 83 G CA 1.354 46.391 45.100 -0.105 0.000 0.771 83 G HN 0.347 nan 8.290 nan 0.000 0.545 84 T N 0.710 115.159 114.554 -0.174 0.000 2.788 84 T HA -0.063 4.287 4.350 0.001 0.000 0.268 84 T C 1.407 175.830 174.700 -0.463 0.000 1.044 84 T CA 0.839 62.727 62.100 -0.353 0.000 1.139 84 T CB -0.265 68.377 68.868 -0.377 0.000 0.867 84 T HN 0.262 nan 8.240 nan 0.000 0.454 85 F N 0.483 120.315 119.950 -0.196 0.000 2.668 85 F HA 0.524 5.052 4.527 0.001 0.000 0.297 85 F C 1.812 177.510 175.800 -0.169 0.000 1.124 85 F CA -0.672 57.206 58.000 -0.204 0.000 1.353 85 F CB -0.314 38.523 39.000 -0.272 0.000 0.992 85 F HN 0.072 nan 8.300 nan 0.000 0.524 86 A N 0.579 123.374 122.820 -0.041 0.000 1.858 86 A HA -0.118 4.202 4.320 0.001 0.000 0.216 86 A C 2.476 180.037 177.584 -0.038 0.000 1.190 86 A CA 1.937 53.951 52.037 -0.038 0.000 0.617 86 A CB -0.997 17.971 19.000 -0.052 0.000 0.827 86 A HN 0.344 nan 8.150 nan 0.000 0.443 87 A N -0.585 122.204 122.820 -0.052 0.000 1.930 87 A HA 0.024 4.344 4.320 0.001 0.000 0.217 87 A C 2.154 179.732 177.584 -0.011 0.000 1.175 87 A CA 1.408 53.421 52.037 -0.040 0.000 0.627 87 A CB -0.552 18.418 19.000 -0.050 0.000 0.815 87 A HN 0.469 nan 8.150 nan 0.000 0.443 88 L N -0.834 120.397 121.223 0.014 0.000 2.141 88 L HA -0.120 4.221 4.340 0.001 0.000 0.209 88 L C 2.881 179.817 176.870 0.110 0.000 1.094 88 L CA 1.313 56.219 54.840 0.110 0.000 0.763 88 L CB -0.331 41.814 42.059 0.144 0.000 0.908 88 L HN 0.500 nan 8.230 nan 0.000 0.437 89 S N -0.058 115.632 115.700 -0.016 0.000 2.368 89 S HA -0.195 4.275 4.470 0.001 0.000 0.224 89 S C 1.801 176.345 174.600 -0.094 0.000 1.029 89 S CA 1.388 59.531 58.200 -0.095 0.000 0.988 89 S CB -0.055 63.083 63.200 -0.103 0.000 0.838 89 S HN 0.439 nan 8.310 nan 0.000 0.462 90 E N 0.467 120.622 120.200 -0.075 0.000 2.097 90 E HA -0.187 4.163 4.350 0.001 0.000 0.196 90 E C 2.062 178.603 176.600 -0.097 0.000 1.000 90 E CA 1.492 57.836 56.400 -0.094 0.000 0.804 90 E CB -0.320 29.341 29.700 -0.065 0.000 0.740 90 E HN 0.434 nan 8.360 nan 0.000 0.454 91 L N 0.463 121.654 121.223 -0.054 0.000 1.994 91 L HA -0.174 4.166 4.340 0.001 0.000 0.208 91 L C 1.951 178.734 176.870 -0.144 0.000 1.071 91 L CA 2.061 56.842 54.840 -0.098 0.000 0.745 91 L CB -0.471 41.525 42.059 -0.104 0.000 0.892 91 L HN 0.078 nan 8.230 nan 0.000 0.431 92 H N -1.807 117.209 119.070 -0.090 0.000 2.423 92 H HA -0.061 4.496 4.556 0.001 0.000 0.297 92 H C 2.123 177.419 175.328 -0.054 0.000 1.075 92 H CA 1.817 57.853 56.048 -0.021 0.000 1.342 92 H CB -0.244 29.563 29.762 0.076 0.000 1.395 92 H HN 0.435 nan 8.280 nan 0.000 0.530 93 C N -0.412 118.809 119.300 -0.132 0.000 2.587 93 C HA 0.024 4.485 4.460 0.001 0.000 0.287 93 C C 2.156 176.825 174.990 -0.534 0.000 1.374 93 C CA 0.120 58.840 59.018 -0.496 0.000 1.770 93 C CB -0.057 27.034 27.740 -1.083 0.000 2.137 93 C HN 0.546 nan 8.230 nan 0.000 0.550 94 D N 1.173 121.327 120.400 -0.410 0.000 2.183 94 D HA -0.064 4.577 4.640 0.001 0.000 0.203 94 D C 2.119 178.169 176.300 -0.416 0.000 0.969 94 D CA 1.097 54.877 54.000 -0.367 0.000 0.842 94 D CB -0.246 40.450 40.800 -0.173 0.000 0.957 94 D HN 0.470 nan 8.370 nan 0.000 0.484 95 K N -0.080 120.143 120.400 -0.295 0.000 2.262 95 K HA 0.210 4.530 4.320 0.001 0.000 0.200 95 K C 2.246 178.830 176.600 -0.027 0.000 1.058 95 K CA 0.086 56.302 56.287 -0.119 0.000 0.974 95 K CB 0.118 32.576 32.500 -0.070 0.000 0.910 95 K HN 0.155 nan 8.250 nan 0.000 0.484 96 L N 0.301 121.482 121.223 -0.071 0.000 2.354 96 L HA 0.090 4.430 4.340 0.001 0.000 0.212 96 L C -0.036 177.028 176.870 0.323 0.000 1.091 96 L CA 0.203 55.104 54.840 0.103 0.000 0.828 96 L CB -0.425 41.589 42.059 -0.074 0.000 0.973 96 L HN 0.344 nan 8.230 nan 0.000 0.461 97 H N -0.636 118.546 119.070 0.185 0.000 2.692 97 H HA -0.115 4.441 4.556 0.001 0.000 0.316 97 H C -0.053 175.446 175.328 0.286 0.000 1.176 97 H CA -0.003 56.208 56.048 0.270 0.000 1.142 97 H CB -1.976 27.923 29.762 0.230 0.000 1.475 97 H HN 0.079 nan 8.280 nan 0.000 0.423 98 V N 1.465 121.484 119.914 0.175 0.000 2.521 98 V HA -0.048 4.073 4.120 0.001 0.000 0.286 98 V C 1.294 177.374 176.094 -0.023 0.000 1.034 98 V CA 0.069 62.322 62.300 -0.078 0.000 1.045 98 V CB 1.333 32.976 31.823 -0.299 0.000 0.974 98 V HN 0.354 nan 8.190 nan 0.000 0.480 99 D N 8.117 128.489 120.400 -0.047 0.000 2.458 99 D HA 0.046 4.686 4.640 0.001 0.000 0.243 99 D C -1.263 174.776 176.300 -0.436 0.000 1.146 99 D CA -1.253 52.633 54.000 -0.189 0.000 0.877 99 D CB 1.882 42.618 40.800 -0.106 0.000 1.176 99 D HN 0.310 nan 8.370 nan 0.000 0.461 100 P HA -0.163 nan 4.420 nan 0.000 0.223 100 P C 0.987 178.036 177.300 -0.419 0.000 1.144 100 P CA 0.779 63.476 63.100 -0.672 0.000 0.783 100 P CB 0.385 32.005 31.700 -0.132 0.000 0.771 101 E N 1.154 121.205 120.200 -0.247 0.000 2.118 101 E HA -0.192 4.159 4.350 0.001 0.000 0.195 101 E C 1.769 178.307 176.600 -0.104 0.000 0.992 101 E CA 1.420 57.748 56.400 -0.121 0.000 0.804 101 E CB -0.907 28.744 29.700 -0.081 0.000 0.741 101 E HN 0.161 nan 8.360 nan 0.000 0.458 102 N N -0.349 118.256 118.700 -0.159 0.000 2.381 102 N HA -0.115 4.625 4.740 0.001 0.000 0.182 102 N C 1.281 176.812 175.510 0.035 0.000 1.025 102 N CA 0.829 53.838 53.050 -0.067 0.000 0.888 102 N CB -0.243 38.237 38.487 -0.012 0.000 0.965 102 N HN 0.230 nan 8.380 nan 0.000 0.438 103 F N 1.893 121.847 119.950 0.007 0.000 2.134 103 F HA -0.029 4.499 4.527 0.001 0.000 0.299 103 F C 2.283 178.081 175.800 -0.005 0.000 1.097 103 F CA 0.565 58.548 58.000 -0.029 0.000 1.264 103 F CB -0.667 38.282 39.000 -0.084 0.000 1.001 103 F HN -0.040 nan 8.300 nan 0.000 0.479 104 K N 0.257 120.755 120.400 0.163 0.000 2.057 104 K HA -0.119 4.201 4.320 0.001 0.000 0.207 104 K C 2.157 178.812 176.600 0.091 0.000 1.049 104 K CA 1.132 57.481 56.287 0.105 0.000 0.931 104 K CB -0.521 32.016 32.500 0.061 0.000 0.714 104 K HN 0.262 nan 8.250 nan 0.000 0.440 105 L N 0.673 121.914 121.223 0.030 0.000 2.042 105 L HA -0.219 4.122 4.340 0.001 0.000 0.210 105 L C 2.472 179.408 176.870 0.109 0.000 1.076 105 L CA 0.707 55.523 54.840 -0.041 0.000 0.749 105 L CB -0.454 41.398 42.059 -0.345 0.000 0.893 105 L HN 0.190 nan 8.230 nan 0.000 0.432 106 L N 0.233 121.546 121.223 0.150 0.000 2.072 106 L HA -0.010 4.331 4.340 0.001 0.000 0.205 106 L C 2.382 179.380 176.870 0.213 0.000 1.079 106 L CA 2.010 56.970 54.840 0.201 0.000 0.752 106 L CB -1.141 41.056 42.059 0.231 0.000 0.906 106 L HN 0.111 nan 8.230 nan 0.000 0.436 107 G N -0.595 108.345 108.800 0.233 0.000 2.459 107 G HA2 -0.353 3.607 3.960 0.001 0.000 0.217 107 G HA3 -0.353 3.607 3.960 0.001 0.000 0.217 107 G C 1.451 176.483 174.900 0.219 0.000 1.183 107 G CA 1.113 46.368 45.100 0.258 0.000 0.776 107 G HN 0.578 nan 8.290 nan 0.000 0.552 108 N N -0.142 118.674 118.700 0.193 0.000 2.104 108 N HA -0.123 4.617 4.740 0.001 0.000 0.190 108 N C 2.248 177.875 175.510 0.195 0.000 1.024 108 N CA 1.085 54.250 53.050 0.192 0.000 0.853 108 N CB -0.129 38.462 38.487 0.174 0.000 1.008 108 N HN 0.184 nan 8.380 nan 0.000 0.424 109 V N 1.500 121.536 119.914 0.204 0.000 2.343 109 V HA -0.200 3.920 4.120 0.001 0.000 0.247 109 V C 2.237 178.403 176.094 0.119 0.000 1.051 109 V CA 1.195 63.599 62.300 0.172 0.000 1.036 109 V CB -0.527 31.410 31.823 0.190 0.000 0.654 109 V HN 0.312 nan 8.190 nan 0.000 0.451 110 L N 0.068 121.357 121.223 0.111 0.000 2.043 110 L HA -0.150 4.191 4.340 0.001 0.000 0.212 110 L C 2.366 179.261 176.870 0.041 0.000 1.075 110 L CA 1.934 56.802 54.840 0.048 0.000 0.752 110 L CB -0.667 41.382 42.059 -0.018 0.000 0.891 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.155 118.847 119.914 0.146 0.000 2.295 111 V HA -0.292 3.828 4.120 0.001 0.000 0.246 111 V C 2.540 178.731 176.094 0.162 0.000 1.049 111 V CA 1.675 64.098 62.300 0.204 0.000 1.024 111 V CB -0.457 31.574 31.823 0.347 0.000 0.648 111 V HN 0.369 nan 8.190 nan 0.000 0.447 112 V N -0.384 119.619 119.914 0.148 0.000 2.287 112 V HA -0.248 3.872 4.120 0.001 0.000 0.248 112 V C 2.424 178.572 176.094 0.090 0.000 1.053 112 V CA 2.044 64.419 62.300 0.127 0.000 1.027 112 V CB -0.512 31.377 31.823 0.111 0.000 0.646 112 V HN 0.408 nan 8.190 nan 0.000 0.447 113 V N -0.217 119.735 119.914 0.063 0.000 2.332 113 V HA -0.286 3.834 4.120 0.001 0.000 0.248 113 V C 2.301 178.432 176.094 0.062 0.000 1.055 113 V CA 2.150 64.495 62.300 0.074 0.000 1.038 113 V CB -0.561 31.275 31.823 0.021 0.000 0.651 113 V HN 0.456 nan 8.190 nan 0.000 0.450 114 L N -0.074 121.077 121.223 -0.120 0.000 2.083 114 L HA -0.140 4.200 4.340 0.001 0.000 0.209 114 L C 2.711 179.439 176.870 -0.237 0.000 1.083 114 L CA 1.519 56.188 54.840 -0.284 0.000 0.752 114 L CB -0.808 40.762 42.059 -0.815 0.000 0.899 114 L HN 0.344 nan 8.230 nan 0.000 0.433 115 A N -0.047 122.679 122.820 -0.158 0.000 1.902 115 A HA -0.251 4.069 4.320 0.001 0.000 0.217 115 A C 2.453 180.126 177.584 0.148 0.000 1.181 115 A CA 1.771 53.907 52.037 0.164 0.000 0.623 115 A CB -0.586 18.598 19.000 0.307 0.000 0.818 115 A HN 0.323 nan 8.150 nan 0.000 0.443 116 R N -1.497 119.076 120.500 0.121 0.000 2.091 116 R HA -0.205 4.135 4.340 0.001 0.000 0.238 116 R C 2.084 178.386 176.300 0.002 0.000 1.136 116 R CA 2.048 58.188 56.100 0.066 0.000 0.959 116 R CB -0.348 29.988 30.300 0.059 0.000 0.856 116 R HN 0.703 nan 8.270 nan 0.000 0.437 117 H N -1.737 117.310 119.070 -0.038 0.000 2.363 117 H HA -0.036 4.520 4.556 0.001 0.000 0.301 117 H C 1.149 176.318 175.328 -0.265 0.000 1.074 117 H CA 1.850 57.798 56.048 -0.165 0.000 1.354 117 H CB 0.075 29.717 29.762 -0.200 0.000 1.397 117 H HN 0.173 nan 8.280 nan 0.000 0.516 118 F N -0.463 119.532 119.950 0.075 0.000 2.721 118 F HA 0.227 4.755 4.527 0.000 0.000 0.301 118 F C 1.889 177.750 175.800 0.102 0.000 1.096 118 F CA 0.380 58.435 58.000 0.091 0.000 1.308 118 F CB 0.202 39.271 39.000 0.115 0.000 1.086 118 F HN 0.307 nan 8.300 nan 0.000 0.587 119 G N 2.011 110.946 108.800 0.224 0.000 2.652 119 G HA2 -0.482 3.479 3.960 0.001 0.000 0.318 119 G HA3 -0.482 3.479 3.960 0.001 0.000 0.318 119 G C 1.391 176.401 174.900 0.184 0.000 1.295 119 G CA 0.878 46.075 45.100 0.161 0.000 0.999 119 G HN 0.470 nan 8.290 nan 0.000 0.548 120 K N 0.548 121.022 120.400 0.124 0.000 2.281 120 K HA -0.044 4.276 4.320 0.001 0.000 0.203 120 K C 1.847 178.517 176.600 0.118 0.000 1.046 120 K CA 2.119 58.465 56.287 0.099 0.000 0.938 120 K CB -0.108 32.431 32.500 0.065 0.000 0.737 120 K HN 0.520 nan 8.250 nan 0.000 0.458 121 E N 0.443 120.752 120.200 0.180 0.000 2.204 121 E HA -0.117 4.233 4.350 0.001 0.000 0.194 121 E C 0.052 176.765 176.600 0.189 0.000 0.989 121 E CA 0.499 57.021 56.400 0.204 0.000 0.824 121 E CB -0.096 29.796 29.700 0.320 0.000 0.756 121 E HN 0.291 nan 8.360 nan 0.000 0.477 122 F N 3.330 123.280 119.950 0.001 0.000 2.626 122 F HA 0.042 4.569 4.527 0.001 0.000 0.353 122 F C 0.532 176.260 175.800 -0.120 0.000 1.230 122 F CA -0.746 57.154 58.000 -0.168 0.000 1.298 122 F CB -0.645 38.293 39.000 -0.102 0.000 1.670 122 F HN -0.259 nan 8.300 nan 0.000 0.633 123 T N 1.851 116.288 114.554 -0.194 0.000 2.856 123 T HA 0.145 4.496 4.350 0.001 0.000 0.306 123 T C -1.516 173.020 174.700 -0.274 0.000 1.062 123 T CA -1.300 60.698 62.100 -0.170 0.000 1.083 123 T CB 1.015 69.817 68.868 -0.110 0.000 0.984 123 T HN 0.188 nan 8.240 nan 0.000 0.542 124 P HA -0.103 nan 4.420 nan 0.000 0.216 124 P C 1.748 178.938 177.300 -0.183 0.000 1.153 124 P CA 0.512 63.510 63.100 -0.171 0.000 0.858 124 P CB -0.161 31.483 31.700 -0.094 0.000 0.789 125 V N -0.786 119.039 119.914 -0.149 0.000 2.295 125 V HA -0.213 3.907 4.120 0.001 0.000 0.246 125 V C 2.364 178.351 176.094 -0.178 0.000 1.049 125 V CA 1.594 63.818 62.300 -0.127 0.000 1.024 125 V CB -1.156 30.618 31.823 -0.083 0.000 0.648 125 V HN 0.054 nan 8.190 nan 0.000 0.447 126 L N -0.125 120.944 121.223 -0.256 0.000 2.093 126 L HA -0.164 4.177 4.340 0.001 0.000 0.208 126 L C 2.483 179.061 176.870 -0.486 0.000 1.085 126 L CA 1.959 56.607 54.840 -0.320 0.000 0.755 126 L CB -0.894 40.938 42.059 -0.378 0.000 0.904 126 L HN 0.389 nan 8.230 nan 0.000 0.435 127 Q N -0.763 118.548 119.800 -0.816 0.000 2.119 127 Q HA -0.197 4.143 4.340 0.001 0.000 0.201 127 Q C 2.056 177.895 176.000 -0.268 0.000 0.972 127 Q CA 1.712 56.975 55.803 -0.900 0.000 0.847 127 Q CB -0.065 28.092 28.738 -0.968 0.000 0.903 127 Q HN 0.588 nan 8.270 nan 0.000 0.433 128 A N 1.244 123.943 122.820 -0.201 0.000 1.933 128 A HA -0.212 4.109 4.320 0.001 0.000 0.218 128 A C 1.641 179.205 177.584 -0.033 0.000 1.175 128 A CA 1.790 53.777 52.037 -0.083 0.000 0.628 128 A CB -0.539 18.415 19.000 -0.077 0.000 0.814 128 A HN 0.445 nan 8.150 nan 0.000 0.444 129 D N -1.052 119.327 120.400 -0.035 0.000 2.097 129 D HA -0.141 4.499 4.640 0.001 0.000 0.195 129 D C 1.576 177.915 176.300 0.065 0.000 0.989 129 D CA 1.180 55.188 54.000 0.014 0.000 0.827 129 D CB -0.481 40.335 40.800 0.026 0.000 0.966 129 D HN 0.476 nan 8.370 nan 0.000 0.456 130 F N 1.399 121.341 119.950 -0.013 0.000 2.293 130 F HA -0.131 4.396 4.527 0.000 0.000 0.300 130 F C 2.335 178.174 175.800 0.066 0.000 1.086 130 F CA 0.915 58.960 58.000 0.075 0.000 1.375 130 F CB 0.171 39.299 39.000 0.213 0.000 1.045 130 F HN -0.158 nan 8.300 nan 0.000 0.516 131 Q N 0.493 120.384 119.800 0.152 0.000 2.119 131 Q HA -0.185 4.155 4.340 0.001 0.000 0.201 131 Q C 2.136 178.138 176.000 0.003 0.000 0.972 131 Q CA 1.395 57.250 55.803 0.086 0.000 0.847 131 Q CB -0.360 28.417 28.738 0.065 0.000 0.903 131 Q HN 0.464 nan 8.270 nan 0.000 0.433 132 K N 0.008 120.394 120.400 -0.023 0.000 2.097 132 K HA -0.060 4.260 4.320 0.001 0.000 0.205 132 K C 2.216 178.756 176.600 -0.100 0.000 1.050 132 K CA 1.003 57.262 56.287 -0.048 0.000 0.938 132 K CB -0.038 32.439 32.500 -0.038 0.000 0.718 132 K HN -0.013 nan 8.250 nan 0.000 0.442 133 V N 1.587 121.399 119.914 -0.170 0.000 2.255 133 V HA -0.246 3.874 4.120 0.001 0.000 0.247 133 V C 2.443 178.392 176.094 -0.241 0.000 1.051 133 V CA 2.017 64.154 62.300 -0.271 0.000 1.018 133 V CB -0.621 30.903 31.823 -0.498 0.000 0.641 133 V HN 0.286 nan 8.190 nan 0.000 0.445 134 V N 0.095 119.895 119.914 -0.189 0.000 2.343 134 V HA -0.176 3.944 4.120 0.001 0.000 0.247 134 V C 2.452 178.513 176.094 -0.054 0.000 1.051 134 V CA 2.195 64.477 62.300 -0.029 0.000 1.036 134 V CB -1.065 30.831 31.823 0.121 0.000 0.654 134 V HN 0.404 nan 8.190 nan 0.000 0.451 135 A N 1.129 123.922 122.820 -0.044 0.000 1.858 135 A HA 0.013 4.333 4.320 0.001 0.000 0.216 135 A C 2.484 180.021 177.584 -0.078 0.000 1.190 135 A CA 2.203 54.219 52.037 -0.034 0.000 0.617 135 A CB -1.714 17.277 19.000 -0.016 0.000 0.827 135 A HN 0.806 nan 8.150 nan 0.000 0.443 136 G N -0.611 108.122 108.800 -0.113 0.000 2.440 136 G HA2 -0.156 3.804 3.960 0.001 0.000 0.218 136 G HA3 -0.156 3.804 3.960 0.001 0.000 0.218 136 G C 1.514 176.263 174.900 -0.252 0.000 1.154 136 G CA 1.386 46.400 45.100 -0.144 0.000 0.767 136 G HN 0.348 nan 8.290 nan 0.000 0.552 137 V N 1.440 121.128 119.914 -0.376 0.000 2.358 137 V HA -0.089 4.032 4.120 0.001 0.000 0.246 137 V C 3.311 179.029 176.094 -0.627 0.000 1.047 137 V CA 1.935 63.799 62.300 -0.726 0.000 1.035 137 V CB -0.818 30.415 31.823 -0.984 0.000 0.658 137 V HN 0.483 nan 8.190 nan 0.000 0.452 138 A N 0.372 122.995 122.820 -0.328 0.000 1.902 138 A HA -0.231 4.089 4.320 0.001 0.000 0.217 138 A C 2.076 179.630 177.584 -0.049 0.000 1.181 138 A CA 2.070 54.025 52.037 -0.136 0.000 0.623 138 A CB -0.675 18.355 19.000 0.050 0.000 0.818 138 A HN 0.573 nan 8.150 nan 0.000 0.443 139 N N 0.501 119.171 118.700 -0.049 0.000 2.084 139 N HA -0.111 4.629 4.740 0.001 0.000 0.190 139 N C 1.900 177.399 175.510 -0.017 0.000 1.030 139 N CA 1.713 54.788 53.050 0.042 0.000 0.849 139 N CB -0.643 37.877 38.487 0.054 0.000 1.012 139 N HN 0.453 nan 8.380 nan 0.000 0.423 140 A N 0.982 123.701 122.820 -0.169 0.000 1.902 140 A HA -0.061 4.259 4.320 0.001 0.000 0.217 140 A C 2.367 179.815 177.584 -0.226 0.000 1.181 140 A CA 0.957 52.874 52.037 -0.201 0.000 0.623 140 A CB -0.780 18.068 19.000 -0.254 0.000 0.818 140 A HN 0.250 nan 8.150 nan 0.000 0.443 141 L N -1.033 119.927 121.223 -0.438 0.000 2.131 141 L HA -0.160 4.181 4.340 0.001 0.000 0.210 141 L C 2.746 179.428 176.870 -0.314 0.000 1.092 141 L CA 0.954 55.431 54.840 -0.604 0.000 0.759 141 L CB -0.282 40.971 42.059 -1.343 0.000 0.903 141 L HN 0.446 nan 8.230 nan 0.000 0.435 142 A N -1.989 120.813 122.820 -0.031 0.000 2.251 142 A HA -0.136 4.184 4.320 0.001 0.000 0.209 142 A C 1.788 179.238 177.584 -0.224 0.000 1.187 142 A CA 0.324 52.475 52.037 0.189 0.000 0.823 142 A CB -0.616 18.594 19.000 0.351 0.000 0.846 142 A HN 0.382 nan 8.150 nan 0.000 0.486 143 H N 0.440 119.293 119.070 -0.362 0.000 2.387 143 H HA -0.047 4.509 4.556 0.001 0.000 0.299 143 H C 2.037 177.176 175.328 -0.316 0.000 1.099 143 H CA 1.608 57.397 56.048 -0.432 0.000 1.315 143 H CB 0.119 29.777 29.762 -0.173 0.000 1.380 143 H HN 0.212 nan 8.280 nan 0.000 0.513 144 R N -0.342 120.007 120.500 -0.252 0.000 2.249 144 R HA -0.134 4.206 4.340 0.001 0.000 0.230 144 R C 1.380 177.524 176.300 -0.260 0.000 1.121 144 R CA 0.817 56.759 56.100 -0.264 0.000 0.997 144 R CB -0.598 29.532 30.300 -0.282 0.000 0.867 144 R HN 0.505 nan 8.270 nan 0.000 0.465 145 Y N -0.573 119.624 120.300 -0.172 0.000 2.395 145 Y HA 0.009 4.559 4.550 0.001 0.000 0.293 145 Y C 1.175 177.066 175.900 -0.015 0.000 1.123 145 Y CA 0.095 58.150 58.100 -0.076 0.000 1.227 145 Y CB -0.378 38.068 38.460 -0.023 0.000 1.012 145 Y HN 0.203 nan 8.280 nan 0.000 0.552 146 H N 0.000 119.070 119.070 0.000 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 55.996 56.048 -0.086 0.000 1.023 146 H CB 0.000 29.645 29.762 -0.196 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496