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 1vow_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKKVAGIVKL QLPAGKATPA PPVGPALGQY GANIMEFTKA FNAQTADKGD DATA SEQUENCE AIIPVEITIY ADRSFTFITK TPPMSYLIRK AAGIGKGSST PNKAKVGKLN DATA SEQUENCE WDQVLEIAKT KMPDLNAGSV EAAANTVAGT ARSMGVTVEG GPN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.045 55.300 -0.425 0.000 0.988 1 M CB 0.000 32.264 32.600 -0.560 0.000 1.302 2 K N 1.145 121.486 120.400 -0.098 0.000 2.000 2 K HA -0.076 4.244 4.320 0.000 0.000 0.218 2 K C 0.962 177.531 176.600 -0.051 0.000 1.053 2 K CA 1.601 57.855 56.287 -0.056 0.000 0.946 2 K CB 0.026 32.513 32.500 -0.023 0.000 0.723 2 K HN 0.537 nan 8.250 nan 0.000 0.446 3 K N -0.799 119.579 120.400 -0.037 0.000 2.829 3 K HA 0.094 4.414 4.320 0.000 0.000 0.136 3 K C -1.553 175.044 176.600 -0.005 0.000 1.130 3 K CA -0.078 56.193 56.287 -0.026 0.000 1.121 3 K CB 0.567 33.056 32.500 -0.018 0.000 0.891 3 K HN -0.009 nan 8.250 nan 0.000 0.398 4 V N -0.079 119.842 119.914 0.012 0.000 3.167 4 V HA 0.847 4.967 4.120 0.000 0.000 0.293 4 V C -1.649 174.507 176.094 0.104 0.000 1.379 4 V CA -0.101 62.225 62.300 0.043 0.000 1.019 4 V CB 2.084 33.928 31.823 0.034 0.000 1.115 4 V HN 0.215 nan 8.190 nan 0.000 0.442 5 A N 3.050 125.942 122.820 0.120 0.000 2.373 5 A HA 1.034 5.354 4.320 0.000 0.000 0.291 5 A C 0.477 178.110 177.584 0.083 0.000 1.171 5 A CA 0.028 52.174 52.037 0.182 0.000 0.922 5 A CB 1.252 20.364 19.000 0.185 0.000 1.400 5 A HN 1.731 nan 8.150 nan 0.000 0.474 6 G N -1.593 107.223 108.800 0.028 0.000 2.945 6 G HA2 0.648 4.608 3.960 0.000 0.000 0.156 6 G HA3 0.648 4.608 3.960 0.000 0.000 0.156 6 G C 0.155 175.053 174.900 -0.002 0.000 1.375 6 G CA 0.156 45.255 45.100 -0.002 0.000 1.039 6 G HN 1.418 nan 8.290 nan 0.000 0.586 7 I N -4.926 115.637 120.570 -0.011 0.000 3.981 7 I HA 0.599 4.769 4.170 0.000 0.000 0.248 7 I C -0.796 175.316 176.117 -0.008 0.000 0.862 7 I CA -1.063 60.234 61.300 -0.005 0.000 1.956 7 I CB 0.298 38.300 38.000 0.003 0.000 1.107 7 I HN 0.723 nan 8.210 nan 0.000 0.394 8 V N 1.289 121.202 119.914 -0.001 0.000 3.532 8 V HA -0.149 3.971 4.120 0.000 0.000 0.505 8 V C -0.695 175.397 176.094 -0.003 0.000 0.682 8 V CA 0.302 62.602 62.300 0.001 0.000 2.056 8 V CB -1.095 30.731 31.823 0.005 0.000 2.484 8 V HN 0.736 nan 8.190 nan 0.000 0.509 9 K N 4.633 125.031 120.400 -0.003 0.000 2.259 9 K HA 0.878 5.198 4.320 0.000 0.000 0.252 9 K C -1.046 175.546 176.600 -0.014 0.000 0.936 9 K CA -0.945 55.336 56.287 -0.009 0.000 0.810 9 K CB 2.156 34.652 32.500 -0.007 0.000 1.143 9 K HN 0.385 nan 8.250 nan 0.000 0.427 10 L N 2.052 123.258 121.223 -0.028 0.000 2.434 10 L HA 0.288 4.628 4.340 0.000 0.000 0.260 10 L C -0.509 176.329 176.870 -0.054 0.000 0.983 10 L CA -0.421 54.398 54.840 -0.035 0.000 0.820 10 L CB 2.143 44.180 42.059 -0.037 0.000 1.361 10 L HN 0.709 nan 8.230 nan 0.000 0.410 11 Q N 2.910 122.682 119.800 -0.047 0.000 3.041 11 Q HA 0.287 4.627 4.340 0.000 0.000 0.372 11 Q C 0.024 175.983 176.000 -0.069 0.000 1.241 11 Q CA -0.414 55.356 55.803 -0.054 0.000 1.010 11 Q CB 0.124 28.843 28.738 -0.031 0.000 1.467 11 Q HN 0.459 nan 8.270 nan 0.000 0.462 12 L N -1.238 119.919 121.223 -0.110 0.000 2.810 12 L HA 0.069 4.409 4.340 0.000 0.000 0.279 12 L C -2.225 174.583 176.870 -0.103 0.000 1.144 12 L CA -1.151 53.613 54.840 -0.127 0.000 0.998 12 L CB -0.550 41.362 42.059 -0.245 0.000 1.342 12 L HN 0.056 nan 8.230 nan 0.000 0.473 13 P HA -0.059 nan 4.420 nan 0.000 0.316 13 P C 0.673 177.953 177.300 -0.034 0.000 1.413 13 P CA 0.575 63.653 63.100 -0.035 0.000 0.828 13 P CB 0.339 32.026 31.700 -0.021 0.000 1.787 14 A N -0.999 121.810 122.820 -0.017 0.000 2.359 14 A HA 0.456 4.776 4.320 0.000 0.000 0.240 14 A C 1.312 178.900 177.584 0.006 0.000 1.306 14 A CA 0.616 52.647 52.037 -0.011 0.000 0.898 14 A CB -1.472 17.521 19.000 -0.011 0.000 0.956 14 A HN 0.651 nan 8.150 nan 0.000 0.497 15 G N -0.512 108.298 108.800 0.017 0.000 2.176 15 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 15 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 15 G C 0.113 175.022 174.900 0.016 0.000 0.986 15 G CA -0.052 45.076 45.100 0.048 0.000 0.643 15 G HN 0.385 nan 8.290 nan 0.000 0.522 16 K N 0.769 121.161 120.400 -0.013 0.000 2.361 16 K HA 0.514 4.834 4.320 0.000 0.000 0.283 16 K C 0.676 177.241 176.600 -0.059 0.000 1.078 16 K CA 0.816 57.074 56.287 -0.048 0.000 1.041 16 K CB 0.896 33.373 32.500 -0.039 0.000 0.932 16 K HN 1.179 nan 8.250 nan 0.000 0.462 17 A N 1.893 124.619 122.820 -0.156 0.000 2.556 17 A HA 0.002 4.322 4.320 0.000 0.000 0.208 17 A C 0.918 178.139 177.584 -0.605 0.000 1.156 17 A CA 0.112 52.020 52.037 -0.215 0.000 1.290 17 A CB -0.071 18.963 19.000 0.057 0.000 1.169 17 A HN 0.615 nan 8.150 nan 0.000 0.468 18 T N -1.299 112.960 114.554 -0.492 0.000 3.071 18 T HA 0.212 4.562 4.350 0.000 0.000 0.239 18 T C 0.011 174.548 174.700 -0.272 0.000 0.997 18 T CA 1.290 63.081 62.100 -0.516 0.000 1.134 18 T CB -0.857 67.766 68.868 -0.409 0.000 0.928 18 T HN 0.195 nan 8.240 nan 0.000 0.453 19 P HA 0.479 nan 4.420 nan 0.000 0.203 19 P C 0.958 178.201 177.300 -0.095 0.000 1.202 19 P CA 1.601 64.630 63.100 -0.117 0.000 0.917 19 P CB -0.047 31.599 31.700 -0.090 0.000 0.750 20 A N -3.403 119.370 122.820 -0.079 0.000 2.249 20 A HA 0.213 4.533 4.320 0.000 0.000 0.127 20 A C -1.445 176.110 177.584 -0.048 0.000 1.452 20 A CA 0.396 52.398 52.037 -0.058 0.000 2.329 20 A CB -1.159 17.814 19.000 -0.044 0.000 2.363 20 A HN -0.011 nan 8.150 nan 0.000 1.122 21 P HA -0.252 nan 4.420 nan 0.000 0.218 21 P C -1.455 175.826 177.300 -0.032 0.000 1.018 21 P CA 3.165 66.246 63.100 -0.033 0.000 1.016 21 P CB -1.228 30.453 31.700 -0.032 0.000 0.748 22 P HA -0.140 nan 4.420 nan 0.000 0.219 22 P C 0.159 177.445 177.300 -0.023 0.000 0.910 22 P CA 1.980 65.060 63.100 -0.033 0.000 1.033 22 P CB -0.298 31.374 31.700 -0.046 0.000 0.630 23 V N -6.618 113.284 119.914 -0.019 0.000 4.346 23 V HA 0.434 4.554 4.120 0.000 0.000 0.603 23 V C 0.665 176.775 176.094 0.025 0.000 1.862 23 V CA -0.034 62.264 62.300 -0.002 0.000 2.819 23 V CB -0.067 31.757 31.823 0.003 0.000 0.917 23 V HN 0.419 nan 8.190 nan 0.000 0.608 24 G N 1.967 110.771 108.800 0.008 0.000 2.632 24 G HA2 0.104 4.064 3.960 0.000 0.000 0.183 24 G HA3 0.104 4.064 3.960 0.000 0.000 0.183 24 G C -0.812 174.141 174.900 0.088 0.000 1.592 24 G CA 0.727 45.864 45.100 0.061 0.000 0.880 24 G HN 0.524 nan 8.290 nan 0.000 0.399 25 P HA 0.122 nan 4.420 nan 0.000 0.242 25 P C 1.022 178.304 177.300 -0.030 0.000 1.198 25 P CA 1.104 64.212 63.100 0.013 0.000 0.756 25 P CB 0.056 31.758 31.700 0.003 0.000 0.911 26 A N -1.160 121.647 122.820 -0.022 0.000 2.147 26 A HA 0.138 4.458 4.320 0.000 0.000 0.211 26 A C 0.952 178.504 177.584 -0.054 0.000 1.160 26 A CA 0.618 52.632 52.037 -0.040 0.000 0.781 26 A CB -0.249 18.736 19.000 -0.024 0.000 0.842 26 A HN 0.173 nan 8.150 nan 0.000 0.475 27 L N -0.007 121.191 121.223 -0.041 0.000 2.502 27 L HA 0.556 4.896 4.340 0.000 0.000 0.249 27 L C -0.144 176.684 176.870 -0.070 0.000 1.446 27 L CA -0.164 54.645 54.840 -0.052 0.000 0.887 27 L CB 1.269 43.318 42.059 -0.016 0.000 1.126 27 L HN 0.253 nan 8.230 nan 0.000 0.509 28 G N 0.892 109.616 108.800 -0.127 0.000 1.788 28 G HA2 0.356 4.316 3.960 0.000 0.000 0.267 28 G HA3 0.356 4.316 3.960 0.000 0.000 0.267 28 G C -0.827 173.964 174.900 -0.182 0.000 1.786 28 G CA -0.068 44.948 45.100 -0.140 0.000 0.915 28 G HN 0.231 nan 8.290 nan 0.000 0.625 29 Q N 1.182 120.840 119.800 -0.237 0.000 1.374 29 Q HA 0.102 4.442 4.340 0.000 0.000 0.145 29 Q C 0.112 176.029 176.000 -0.137 0.000 0.627 29 Q CA 0.288 55.923 55.803 -0.279 0.000 0.641 29 Q CB -0.228 28.197 28.738 -0.522 0.000 1.126 29 Q HN 0.685 nan 8.270 nan 0.000 0.343 30 Y N -0.723 119.585 120.300 0.013 0.000 2.531 30 Y HA 0.581 5.131 4.550 0.000 0.000 0.249 30 Y C 0.894 176.818 175.900 0.040 0.000 1.168 30 Y CA -0.181 57.933 58.100 0.023 0.000 1.226 30 Y CB 2.015 40.486 38.460 0.017 0.000 1.177 30 Y HN 0.195 nan 8.280 nan 0.000 0.527 31 G N 0.383 109.275 108.800 0.154 0.000 2.338 31 G HA2 -0.017 3.943 3.960 0.000 0.000 0.115 31 G HA3 -0.017 3.943 3.960 0.000 0.000 0.115 31 G C 0.246 175.260 174.900 0.191 0.000 1.053 31 G CA -0.034 45.170 45.100 0.174 0.000 0.733 31 G HN 0.398 nan 8.290 nan 0.000 0.482 32 A N -0.080 122.736 122.820 -0.007 0.000 2.051 32 A HA 0.647 4.967 4.320 0.000 0.000 0.218 32 A C 1.638 178.880 177.584 -0.571 0.000 1.575 32 A CA 2.083 54.038 52.037 -0.137 0.000 0.700 32 A CB 0.144 19.079 19.000 -0.109 0.000 1.245 32 A HN 0.495 nan 8.150 nan 0.000 0.536 33 N N -2.941 115.409 118.700 -0.582 0.000 3.458 33 N HA 0.319 5.059 4.740 0.000 0.000 0.228 33 N C 0.578 175.649 175.510 -0.731 0.000 1.248 33 N CA 0.310 52.794 53.050 -0.942 0.000 1.187 33 N CB 0.666 38.380 38.487 -1.289 0.000 1.130 33 N HN 0.162 nan 8.380 nan 0.000 0.812 34 I N 0.360 120.643 120.570 -0.479 0.000 4.773 34 I HA -0.377 3.793 4.170 0.000 0.000 0.042 34 I C 1.123 177.238 176.117 -0.003 0.000 0.630 34 I CA 2.532 63.759 61.300 -0.122 0.000 0.606 34 I CB -1.516 36.414 38.000 -0.117 0.000 0.584 34 I HN 0.507 nan 8.210 nan 0.000 0.154 35 M N 0.040 119.552 119.600 -0.147 0.000 2.405 35 M HA 0.507 4.987 4.480 0.000 0.000 0.292 35 M C -0.334 175.910 176.300 -0.093 0.000 1.111 35 M CA 0.625 55.906 55.300 -0.031 0.000 0.979 35 M CB 0.812 33.399 32.600 -0.022 0.000 1.426 35 M HN 0.302 nan 8.290 nan 0.000 0.509 36 E N 0.150 120.123 120.200 -0.377 0.000 2.294 36 E HA 0.395 4.745 4.350 0.000 0.000 0.272 36 E C -1.224 175.012 176.600 -0.606 0.000 0.896 36 E CA -0.331 55.871 56.400 -0.330 0.000 0.802 36 E CB 1.471 30.987 29.700 -0.307 0.000 1.267 36 E HN 0.324 nan 8.360 nan 0.000 0.406 37 F N -0.498 119.382 119.950 -0.117 0.000 2.815 37 F HA 0.119 4.646 4.527 0.000 0.000 0.328 37 F C 0.944 176.702 175.800 -0.069 0.000 0.982 37 F CA 0.006 57.956 58.000 -0.084 0.000 1.154 37 F CB 0.896 39.858 39.000 -0.063 0.000 0.980 37 F HN 0.215 nan 8.300 nan 0.000 0.603 38 T N 1.689 116.313 114.554 0.116 0.000 2.882 38 T HA 0.170 4.520 4.350 0.000 0.000 0.287 38 T C 0.535 175.188 174.700 -0.078 0.000 1.014 38 T CA -0.387 61.728 62.100 0.025 0.000 1.049 38 T CB 0.880 69.764 68.868 0.028 0.000 1.001 38 T HN -0.003 nan 8.240 nan 0.000 0.525 39 K N -0.337 119.994 120.400 -0.114 0.000 3.088 39 K HA -0.178 4.142 4.320 0.000 0.000 0.273 39 K C -0.317 175.993 176.600 -0.484 0.000 1.111 39 K CA 0.852 56.998 56.287 -0.236 0.000 0.803 39 K CB -1.567 30.824 32.500 -0.181 0.000 1.226 39 K HN 0.925 nan 8.250 nan 0.000 0.485 40 A N 0.391 122.967 122.820 -0.407 0.000 2.770 40 A HA 0.505 4.825 4.320 0.000 0.000 0.295 40 A C -0.499 176.847 177.584 -0.398 0.000 1.256 40 A CA -0.431 51.249 52.037 -0.594 0.000 0.870 40 A CB -0.056 18.742 19.000 -0.336 0.000 1.451 40 A HN 0.373 nan 8.150 nan 0.000 0.505 41 F N 0.391 120.307 119.950 -0.057 0.000 2.448 41 F HA -0.190 4.337 4.527 0.000 0.000 0.366 41 F C 0.728 176.523 175.800 -0.008 0.000 1.110 41 F CA 1.419 59.411 58.000 -0.013 0.000 1.228 41 F CB -1.723 37.275 39.000 -0.002 0.000 1.732 41 F HN 0.887 nan 8.300 nan 0.000 0.795 42 N N -2.057 116.676 118.700 0.054 0.000 2.455 42 N HA 0.034 4.774 4.740 0.000 0.000 0.329 42 N C 1.337 176.845 175.510 -0.002 0.000 1.589 42 N CA 0.449 53.519 53.050 0.034 0.000 3.098 42 N CB -0.715 37.792 38.487 0.034 0.000 1.626 42 N HN 0.450 nan 8.380 nan 0.000 1.125 43 A N 1.224 124.012 122.820 -0.054 0.000 1.889 43 A HA 0.007 4.327 4.320 0.000 0.000 0.209 43 A C 1.280 178.896 177.584 0.052 0.000 1.315 43 A CA 1.232 53.254 52.037 -0.025 0.000 0.611 43 A CB -0.427 18.509 19.000 -0.107 0.000 0.950 43 A HN 0.357 nan 8.150 nan 0.000 0.477 44 Q N 0.226 120.079 119.800 0.088 0.000 2.247 44 Q HA 0.110 4.450 4.340 0.000 0.000 0.205 44 Q C -0.616 175.427 176.000 0.071 0.000 0.896 44 Q CA 0.240 56.094 55.803 0.086 0.000 0.950 44 Q CB 0.133 28.935 28.738 0.106 0.000 1.054 44 Q HN 0.449 nan 8.270 nan 0.000 0.482 45 T N 0.937 115.532 114.554 0.070 0.000 3.254 45 T HA 0.544 4.894 4.350 0.000 0.000 0.385 45 T C 0.220 174.944 174.700 0.039 0.000 1.528 45 T CA 0.000 62.148 62.100 0.079 0.000 1.212 45 T CB 0.602 69.570 68.868 0.168 0.000 1.145 45 T HN 0.180 nan 8.240 nan 0.000 0.631 46 A N 1.900 124.729 122.820 0.014 0.000 2.423 46 A HA 0.232 4.552 4.320 0.000 0.000 0.210 46 A C 0.839 178.420 177.584 -0.005 0.000 2.187 46 A CA -0.294 51.745 52.037 0.003 0.000 1.488 46 A CB -0.357 18.651 19.000 0.013 0.000 0.837 46 A HN 0.594 nan 8.150 nan 0.000 0.547 47 D N 1.539 121.929 120.400 -0.017 0.000 2.355 47 D HA 0.095 4.735 4.640 0.000 0.000 0.218 47 D C 0.558 176.838 176.300 -0.033 0.000 1.004 47 D CA 1.501 55.491 54.000 -0.017 0.000 0.880 47 D CB 0.032 40.821 40.800 -0.018 0.000 0.911 47 D HN 0.646 nan 8.370 nan 0.000 0.528 48 K N -3.449 116.916 120.400 -0.059 0.000 2.639 48 K HA 0.398 4.718 4.320 0.000 0.000 0.279 48 K C 0.282 176.844 176.600 -0.063 0.000 0.976 48 K CA -0.772 55.475 56.287 -0.066 0.000 0.861 48 K CB 0.577 32.985 32.500 -0.153 0.000 1.436 48 K HN -0.212 nan 8.250 nan 0.000 0.400 49 G N 0.339 109.122 108.800 -0.028 0.000 3.088 49 G HA2 0.057 4.017 3.960 0.000 0.000 0.212 49 G HA3 0.057 4.017 3.960 0.000 0.000 0.212 49 G C -0.458 174.434 174.900 -0.014 0.000 1.173 49 G CA 0.502 45.592 45.100 -0.016 0.000 0.779 49 G HN 0.603 nan 8.290 nan 0.000 0.540 50 D N -0.918 119.464 120.400 -0.030 0.000 2.491 50 D HA 0.496 5.136 4.640 0.000 0.000 0.232 50 D C 0.256 176.545 176.300 -0.019 0.000 1.334 50 D CA 0.035 54.037 54.000 0.002 0.000 0.909 50 D CB 0.525 41.360 40.800 0.058 0.000 1.513 50 D HN 0.099 nan 8.370 nan 0.000 0.514 51 A N 2.126 124.872 122.820 -0.123 0.000 3.044 51 A HA 0.807 5.127 4.320 0.000 0.000 0.200 51 A C 0.542 178.131 177.584 0.009 0.000 1.557 51 A CA 0.276 52.174 52.037 -0.232 0.000 1.647 51 A CB -0.003 18.638 19.000 -0.597 0.000 1.580 51 A HN 0.419 nan 8.150 nan 0.000 0.503 52 I N -3.308 117.244 120.570 -0.030 0.000 3.585 52 I HA 0.327 4.497 4.170 0.000 0.000 0.267 52 I C -1.405 174.683 176.117 -0.048 0.000 1.059 52 I CA 0.190 61.492 61.300 0.004 0.000 1.431 52 I CB 0.197 38.237 38.000 0.068 0.000 1.925 52 I HN 0.486 nan 8.210 nan 0.000 0.370 53 I N 3.373 123.920 120.570 -0.039 0.000 8.141 53 I HA -0.138 4.032 4.170 0.000 0.000 0.126 53 I C -2.443 173.590 176.117 -0.139 0.000 1.794 53 I CA 0.511 61.774 61.300 -0.061 0.000 2.140 53 I CB -1.378 36.588 38.000 -0.057 0.000 3.671 53 I HN 0.293 nan 8.210 nan 0.000 0.200 54 P HA 0.724 nan 4.420 nan 0.000 0.285 54 P C -0.754 176.500 177.300 -0.078 0.000 1.269 54 P CA -0.489 62.561 63.100 -0.085 0.000 0.844 54 P CB 2.676 34.363 31.700 -0.022 0.000 1.094 55 V N 0.627 120.491 119.914 -0.082 0.000 3.234 55 V HA 0.150 4.270 4.120 0.000 0.000 0.280 55 V C -0.022 176.071 176.094 -0.001 0.000 1.580 55 V CA -0.432 61.869 62.300 0.001 0.000 1.032 55 V CB 2.121 33.963 31.823 0.031 0.000 1.203 55 V HN 0.546 nan 8.190 nan 0.000 0.459 56 E N 3.314 123.538 120.200 0.040 0.000 2.474 56 E HA 0.351 4.701 4.350 0.000 0.000 0.195 56 E C 0.778 177.389 176.600 0.018 0.000 1.039 56 E CA 0.439 56.851 56.400 0.020 0.000 0.881 56 E CB -0.113 29.600 29.700 0.023 0.000 0.970 56 E HN 0.747 nan 8.360 nan 0.000 0.486 57 I N 2.130 122.733 120.570 0.054 0.000 3.563 57 I HA -0.272 3.898 4.170 0.000 0.000 0.126 57 I C -0.368 175.735 176.117 -0.022 0.000 0.984 57 I CA 0.739 62.080 61.300 0.069 0.000 2.746 57 I CB -0.237 37.806 38.000 0.072 0.000 1.175 57 I HN 0.238 nan 8.210 nan 0.000 0.343 58 T N 6.448 120.941 114.554 -0.102 0.000 2.918 58 T HA 0.549 4.899 4.350 0.000 0.000 0.302 58 T C 0.103 174.543 174.700 -0.433 0.000 1.045 58 T CA -0.810 61.073 62.100 -0.361 0.000 1.114 58 T CB 1.868 70.419 68.868 -0.527 0.000 0.965 58 T HN 0.391 nan 8.240 nan 0.000 0.540 59 I N 3.102 123.344 120.570 -0.547 0.000 2.542 59 I HA 0.282 4.452 4.170 0.000 0.000 0.278 59 I C -1.023 174.885 176.117 -0.349 0.000 1.069 59 I CA -0.903 60.214 61.300 -0.306 0.000 1.100 59 I CB 0.279 38.242 38.000 -0.062 0.000 1.204 59 I HN 0.692 nan 8.210 nan 0.000 0.470 60 Y N 2.601 122.859 120.300 -0.071 0.000 2.496 60 Y HA 0.508 5.058 4.550 0.000 0.000 0.325 60 Y C 1.687 177.578 175.900 -0.014 0.000 1.271 60 Y CA -0.760 57.308 58.100 -0.054 0.000 1.368 60 Y CB 0.717 39.120 38.460 -0.096 0.000 1.415 60 Y HN 0.551 nan 8.280 nan 0.000 0.527 61 A N -0.233 122.702 122.820 0.193 0.000 2.178 61 A HA -0.045 4.275 4.320 0.000 0.000 0.218 61 A C -0.091 177.549 177.584 0.093 0.000 1.157 61 A CA 1.131 53.233 52.037 0.108 0.000 0.689 61 A CB -0.977 18.065 19.000 0.070 0.000 0.787 61 A HN 0.771 nan 8.150 nan 0.000 0.465 62 D N -1.261 119.199 120.400 0.101 0.000 2.442 62 D HA 0.592 5.232 4.640 0.000 0.000 0.254 62 D C 0.024 176.390 176.300 0.109 0.000 1.069 62 D CA -0.450 53.596 54.000 0.077 0.000 1.017 62 D CB 0.620 41.441 40.800 0.036 0.000 1.172 62 D HN -0.044 nan 8.370 nan 0.000 0.561 63 R N 0.711 121.288 120.500 0.130 0.000 2.576 63 R HA 0.393 4.733 4.340 0.000 0.000 0.283 63 R C -0.572 175.867 176.300 0.232 0.000 1.493 63 R CA -0.367 55.889 56.100 0.260 0.000 1.170 63 R CB 0.824 31.249 30.300 0.209 0.000 1.189 63 R HN 0.428 nan 8.270 nan 0.000 0.542 64 S N 1.326 117.170 115.700 0.240 0.000 3.265 64 S HA 0.314 4.784 4.470 0.000 0.000 0.259 64 S C -0.459 174.300 174.600 0.266 0.000 1.089 64 S CA -0.068 58.235 58.200 0.172 0.000 0.811 64 S CB 0.051 63.283 63.200 0.052 0.000 0.858 64 S HN 0.423 nan 8.310 nan 0.000 0.452 65 F N 1.426 121.364 119.950 -0.019 0.000 2.059 65 F HA -0.176 4.351 4.527 0.000 0.000 0.432 65 F C 1.058 176.804 175.800 -0.090 0.000 1.193 65 F CA 0.892 58.857 58.000 -0.057 0.000 1.391 65 F CB -1.153 37.781 39.000 -0.110 0.000 2.224 65 F HN 0.464 nan 8.300 nan 0.000 0.727 66 T N -1.276 113.279 114.554 0.001 0.000 3.444 66 T HA 0.614 4.964 4.350 0.000 0.000 0.171 66 T C 0.252 174.709 174.700 -0.405 0.000 0.918 66 T CA 0.537 62.590 62.100 -0.078 0.000 0.974 66 T CB 0.670 69.623 68.868 0.141 0.000 1.239 66 T HN 0.458 nan 8.240 nan 0.000 0.300 67 F N 0.566 120.482 119.950 -0.056 0.000 2.546 67 F HA 0.661 5.188 4.527 0.000 0.000 0.200 67 F C -1.046 174.725 175.800 -0.048 0.000 1.416 67 F CA -1.099 56.839 58.000 -0.103 0.000 1.120 67 F CB 0.083 39.035 39.000 -0.080 0.000 1.997 67 F HN 0.108 nan 8.300 nan 0.000 0.174 68 I N 1.134 121.857 120.570 0.255 0.000 8.033 68 I HA -0.145 4.025 4.170 0.000 0.000 0.126 68 I C -0.369 175.862 176.117 0.189 0.000 1.834 68 I CA 0.801 62.199 61.300 0.163 0.000 2.071 68 I CB -1.538 36.538 38.000 0.126 0.000 3.728 68 I HN 0.600 nan 8.210 nan 0.000 0.180 69 T N 4.477 119.152 114.554 0.202 0.000 2.681 69 T HA 0.669 5.019 4.350 0.000 0.000 0.296 69 T C -0.195 174.612 174.700 0.180 0.000 1.157 69 T CA -0.891 61.370 62.100 0.269 0.000 1.025 69 T CB 1.368 70.526 68.868 0.483 0.000 1.441 69 T HN 0.342 nan 8.240 nan 0.000 0.504 70 K N 0.915 121.414 120.400 0.166 0.000 2.627 70 K HA 0.424 4.744 4.320 0.000 0.000 0.269 70 K C 0.060 176.725 176.600 0.109 0.000 1.029 70 K CA -0.425 55.926 56.287 0.107 0.000 1.026 70 K CB 0.206 32.750 32.500 0.073 0.000 1.350 70 K HN 0.627 nan 8.250 nan 0.000 0.506 71 T N 2.034 116.636 114.554 0.079 0.000 3.042 71 T HA 0.315 4.665 4.350 0.000 0.000 0.356 71 T C -2.130 172.612 174.700 0.071 0.000 1.233 71 T CA -2.008 60.137 62.100 0.074 0.000 1.038 71 T CB 0.474 69.375 68.868 0.055 0.000 1.089 71 T HN 0.039 nan 8.240 nan 0.000 0.531 72 P HA 0.012 nan 4.420 nan 0.000 0.218 72 P C -1.466 175.889 177.300 0.093 0.000 1.149 72 P CA 0.603 63.747 63.100 0.072 0.000 0.817 72 P CB -0.503 31.233 31.700 0.059 0.000 0.785 73 P HA -0.116 nan 4.420 nan 0.000 0.236 73 P C 1.419 178.784 177.300 0.107 0.000 1.172 73 P CA 0.923 64.094 63.100 0.120 0.000 0.759 73 P CB -0.453 31.300 31.700 0.088 0.000 0.843 74 M N 0.223 119.873 119.600 0.083 0.000 2.099 74 M HA -0.037 4.443 4.480 0.000 0.000 0.262 74 M C 1.002 177.341 176.300 0.065 0.000 1.067 74 M CA 1.615 56.951 55.300 0.061 0.000 1.124 74 M CB -0.944 31.686 32.600 0.050 0.000 1.353 74 M HN -0.134 nan 8.290 nan 0.000 0.410 75 S N 0.092 115.845 115.700 0.088 0.000 2.460 75 S HA 0.275 4.745 4.470 0.000 0.000 0.211 75 S C -1.541 173.163 174.600 0.175 0.000 1.312 75 S CA -0.432 57.821 58.200 0.089 0.000 1.256 75 S CB -0.651 62.592 63.200 0.072 0.000 1.086 75 S HN 0.396 nan 8.310 nan 0.000 0.507 76 Y N 2.027 122.333 120.300 0.009 0.000 2.146 76 Y HA 0.370 4.920 4.550 0.000 0.000 0.312 76 Y C -0.516 175.389 175.900 0.009 0.000 1.256 76 Y CA -0.523 57.583 58.100 0.010 0.000 1.468 76 Y CB 0.516 38.985 38.460 0.015 0.000 1.309 76 Y HN 0.284 nan 8.280 nan 0.000 0.377 77 L N 5.576 126.698 121.223 -0.169 0.000 4.730 77 L HA 0.177 4.517 4.340 0.000 0.000 0.571 77 L C -0.351 176.432 176.870 -0.145 0.000 0.645 77 L CA 1.427 56.214 54.840 -0.089 0.000 2.347 77 L CB -0.584 41.477 42.059 0.003 0.000 1.760 77 L HN 0.538 nan 8.230 nan 0.000 0.498 78 I N -3.591 116.862 120.570 -0.194 0.000 4.225 78 I HA 0.468 4.638 4.170 0.000 0.000 0.327 78 I C 0.519 176.506 176.117 -0.217 0.000 1.422 78 I CA -0.212 60.996 61.300 -0.152 0.000 1.150 78 I CB 0.292 38.241 38.000 -0.086 0.000 1.192 78 I HN 0.085 nan 8.210 nan 0.000 0.440 79 R N 2.204 122.448 120.500 -0.427 0.000 2.698 79 R HA 0.387 4.727 4.340 0.000 0.000 0.422 79 R C -0.398 175.501 176.300 -0.668 0.000 1.073 79 R CA -0.170 55.643 56.100 -0.478 0.000 1.054 79 R CB 0.647 30.699 30.300 -0.413 0.000 1.373 79 R HN 0.174 nan 8.270 nan 0.000 0.593 80 K N 0.737 120.869 120.400 -0.446 0.000 3.062 80 K HA 0.272 4.592 4.320 0.000 0.000 0.214 80 K C -1.410 175.115 176.600 -0.125 0.000 1.349 80 K CA 0.009 56.147 56.287 -0.249 0.000 0.805 80 K CB 0.972 33.334 32.500 -0.229 0.000 1.242 80 K HN 0.212 nan 8.250 nan 0.000 0.527 81 A N 0.776 123.540 122.820 -0.093 0.000 2.056 81 A HA 0.553 4.873 4.320 0.000 0.000 0.230 81 A C -0.550 177.004 177.584 -0.049 0.000 2.771 81 A CA 0.152 52.157 52.037 -0.054 0.000 1.995 81 A CB -0.659 18.306 19.000 -0.058 0.000 0.355 81 A HN 0.757 nan 8.150 nan 0.000 0.878 82 A N -1.074 121.718 122.820 -0.045 0.000 4.887 82 A HA 1.026 5.346 4.320 0.000 0.000 0.228 82 A C 0.565 178.135 177.584 -0.023 0.000 0.933 82 A CA 0.572 52.589 52.037 -0.033 0.000 0.598 82 A CB -0.646 18.328 19.000 -0.044 0.000 1.909 82 A HN 2.421 nan 8.150 nan 0.000 0.946 83 G N -1.723 107.066 108.800 -0.018 0.000 2.360 83 G HA2 0.528 4.488 3.960 0.000 0.000 0.276 83 G HA3 0.528 4.488 3.960 0.000 0.000 0.276 83 G C -2.039 172.861 174.900 0.001 0.000 1.256 83 G CA 0.065 45.163 45.100 -0.004 0.000 0.890 83 G HN 1.139 nan 8.290 nan 0.000 0.486 84 I N 2.346 122.920 120.570 0.007 0.000 2.464 84 I HA 0.641 4.811 4.170 0.000 0.000 0.277 84 I C 0.768 176.888 176.117 0.006 0.000 1.040 84 I CA 0.280 61.584 61.300 0.007 0.000 1.153 84 I CB -0.052 37.955 38.000 0.011 0.000 1.274 84 I HN 1.058 nan 8.210 nan 0.000 0.469 85 G N 5.475 114.277 108.800 0.003 0.000 3.400 85 G HA2 0.120 4.080 3.960 0.000 0.000 0.167 85 G HA3 0.120 4.080 3.960 0.000 0.000 0.167 85 G C -0.153 174.749 174.900 0.002 0.000 1.196 85 G CA -0.223 44.879 45.100 0.003 0.000 1.174 85 G HN 0.186 nan 8.290 nan 0.000 0.681 86 K N 2.154 122.555 120.400 0.002 0.000 3.000 86 K HA 0.300 4.620 4.320 0.000 0.000 0.265 86 K C 0.919 177.520 176.600 0.001 0.000 1.260 86 K CA 0.456 56.744 56.287 0.002 0.000 1.209 86 K CB -0.105 32.396 32.500 0.002 0.000 1.484 86 K HN 0.467 nan 8.250 nan 0.000 0.283 87 G N -0.370 108.431 108.800 0.001 0.000 2.894 87 G HA2 -0.070 3.890 3.960 0.000 0.000 0.202 87 G HA3 -0.070 3.890 3.960 0.000 0.000 0.202 87 G C -0.077 174.823 174.900 0.001 0.000 1.130 87 G CA -0.170 44.930 45.100 0.000 0.000 0.820 87 G HN 0.394 nan 8.290 nan 0.000 0.647 88 S N 0.604 116.305 115.700 0.001 0.000 2.488 88 S HA 0.677 5.147 4.470 0.000 0.000 0.310 88 S C 0.026 174.627 174.600 0.001 0.000 1.093 88 S CA 0.090 58.291 58.200 0.001 0.000 1.129 88 S CB 1.701 64.902 63.200 0.001 0.000 0.989 88 S HN 0.275 nan 8.310 nan 0.000 0.479 89 S N 2.164 117.864 115.700 0.001 0.000 3.853 89 S HA 0.428 4.898 4.470 0.000 0.000 0.186 89 S C 0.850 175.451 174.600 0.001 0.000 0.956 89 S CA 0.225 58.426 58.200 0.001 0.000 1.468 89 S CB 0.488 63.689 63.200 0.001 0.000 0.854 89 S HN 0.671 nan 8.310 nan 0.000 0.807 90 T N 2.159 116.714 114.554 0.001 0.000 3.293 90 T HA 0.451 4.801 4.350 0.000 0.000 0.276 90 T C -2.665 172.036 174.700 0.001 0.000 1.003 90 T CA -1.479 60.621 62.100 0.001 0.000 0.916 90 T CB -0.715 68.153 68.868 0.001 0.000 1.134 90 T HN 0.292 nan 8.240 nan 0.000 0.530 91 P HA -0.170 nan 4.420 nan 0.000 0.252 91 P C -0.530 176.771 177.300 0.002 0.000 1.084 91 P CA 1.308 64.409 63.100 0.002 0.000 0.762 91 P CB -0.369 31.333 31.700 0.002 0.000 0.657 92 N N 1.505 120.206 118.700 0.002 0.000 2.933 92 N HA -0.116 4.624 4.740 0.000 0.000 0.269 92 N C 0.236 175.747 175.510 0.001 0.000 1.154 92 N CA 0.460 53.511 53.050 0.002 0.000 0.662 92 N CB -0.566 37.922 38.487 0.002 0.000 1.049 92 N HN 0.590 nan 8.380 nan 0.000 0.549 93 K N -0.077 120.324 120.400 0.001 0.000 2.400 93 K HA 0.372 4.692 4.320 0.000 0.000 0.155 93 K C 0.199 176.799 176.600 0.000 0.000 1.954 93 K CA 0.718 57.005 56.287 0.001 0.000 1.203 93 K CB 0.551 33.052 32.500 0.001 0.000 2.000 93 K HN 0.400 nan 8.250 nan 0.000 0.532 94 A N 0.396 123.216 122.820 0.000 0.000 1.845 94 A HA 0.380 4.700 4.320 0.000 0.000 0.142 94 A C -0.582 177.002 177.584 -0.000 0.000 1.557 94 A CA -0.188 51.849 52.037 -0.000 0.000 2.797 94 A CB 0.507 19.507 19.000 -0.000 0.000 2.940 94 A HN -0.049 nan 8.150 nan 0.000 1.274 95 K N 0.392 120.792 120.400 0.000 0.000 2.744 95 K HA 0.231 4.551 4.320 0.000 0.000 0.165 95 K C -0.216 176.385 176.600 0.001 0.000 1.171 95 K CA 0.756 57.043 56.287 0.000 0.000 1.150 95 K CB 0.580 33.080 32.500 -0.001 0.000 0.862 95 K HN 0.895 nan 8.250 nan 0.000 0.460 96 V N -0.423 119.492 119.914 0.002 0.000 2.872 96 V HA 0.668 4.788 4.120 0.000 0.000 0.307 96 V C 0.624 176.720 176.094 0.004 0.000 1.072 96 V CA 0.434 62.735 62.300 0.002 0.000 1.148 96 V CB 0.331 32.155 31.823 0.002 0.000 0.954 96 V HN 0.496 nan 8.190 nan 0.000 0.490 97 G N 2.123 110.925 108.800 0.004 0.000 2.981 97 G HA2 0.103 4.063 3.960 0.000 0.000 0.686 97 G HA3 0.103 4.063 3.960 0.000 0.000 0.686 97 G C -0.974 173.931 174.900 0.008 0.000 1.068 97 G CA 0.049 45.152 45.100 0.005 0.000 0.806 97 G HN 1.430 nan 8.290 nan 0.000 0.568 98 K N 1.004 121.410 120.400 0.010 0.000 2.568 98 K HA 0.759 5.079 4.320 0.000 0.000 0.273 98 K C 0.157 176.766 176.600 0.016 0.000 0.951 98 K CA -0.774 55.523 56.287 0.016 0.000 0.854 98 K CB 1.470 33.982 32.500 0.019 0.000 1.424 98 K HN 0.331 nan 8.250 nan 0.000 0.427 99 L N 0.851 122.088 121.223 0.024 0.000 2.864 99 L HA 0.529 4.869 4.340 0.000 0.000 0.177 99 L C 0.010 176.900 176.870 0.033 0.000 1.341 99 L CA 0.147 54.999 54.840 0.019 0.000 0.892 99 L CB -0.089 41.977 42.059 0.011 0.000 1.290 99 L HN 0.754 nan 8.230 nan 0.000 0.545 100 N N -2.320 116.412 118.700 0.055 0.000 3.340 100 N HA -0.069 4.671 4.740 0.000 0.000 0.234 100 N C -0.586 175.010 175.510 0.143 0.000 1.196 100 N CA -0.491 52.613 53.050 0.089 0.000 0.958 100 N CB 0.213 38.731 38.487 0.052 0.000 1.608 100 N HN 0.178 nan 8.380 nan 0.000 0.515 101 W N 3.531 124.826 121.300 -0.008 0.000 2.378 101 W HA 0.096 4.756 4.660 0.000 0.000 0.313 101 W C 1.559 178.074 176.519 -0.007 0.000 1.197 101 W CA 1.950 59.291 57.345 -0.007 0.000 1.304 101 W CB -0.326 29.131 29.460 -0.005 0.000 1.148 101 W HN 0.647 nan 8.180 nan 0.000 0.494 102 D N -0.060 120.215 120.400 -0.209 0.000 2.269 102 D HA -0.162 4.478 4.640 0.000 0.000 0.208 102 D C 0.697 176.856 176.300 -0.235 0.000 0.963 102 D CA 0.814 54.556 54.000 -0.430 0.000 0.864 102 D CB -0.112 40.525 40.800 -0.271 0.000 0.936 102 D HN 0.157 nan 8.370 nan 0.000 0.505 103 Q N 0.273 120.006 119.800 -0.112 0.000 2.639 103 Q HA 0.107 4.447 4.340 0.000 0.000 0.301 103 Q C -0.500 175.457 176.000 -0.071 0.000 1.029 103 Q CA 0.069 55.827 55.803 -0.076 0.000 0.936 103 Q CB -0.279 28.438 28.738 -0.035 0.000 1.354 103 Q HN -0.065 nan 8.270 nan 0.000 0.417 104 V N 0.758 120.606 119.914 -0.112 0.000 3.047 104 V HA 0.108 4.228 4.120 0.000 0.000 0.374 104 V C -0.011 176.019 176.094 -0.107 0.000 1.399 104 V CA -0.139 62.111 62.300 -0.084 0.000 1.251 104 V CB 0.637 32.423 31.823 -0.062 0.000 1.228 104 V HN 0.444 nan 8.190 nan 0.000 0.589 105 L N 0.330 121.485 121.223 -0.113 0.000 3.031 105 L HA 0.477 4.817 4.340 0.000 0.000 0.167 105 L C 1.436 178.263 176.870 -0.071 0.000 1.203 105 L CA 1.032 55.809 54.840 -0.105 0.000 0.857 105 L CB 0.441 42.417 42.059 -0.139 0.000 1.368 105 L HN 0.417 nan 8.230 nan 0.000 0.534 106 E N 1.007 121.167 120.200 -0.067 0.000 2.303 106 E HA 0.060 4.410 4.350 0.000 0.000 0.211 106 E C -0.105 176.469 176.600 -0.043 0.000 1.223 106 E CA -0.088 56.284 56.400 -0.047 0.000 1.344 106 E CB 0.061 29.736 29.700 -0.043 0.000 1.299 106 E HN 0.335 nan 8.360 nan 0.000 0.441 107 I N 0.424 120.967 120.570 -0.045 0.000 3.083 107 I HA 0.276 4.446 4.170 0.000 0.000 0.336 107 I C 0.412 176.511 176.117 -0.029 0.000 1.497 107 I CA -0.030 61.246 61.300 -0.039 0.000 0.936 107 I CB 0.390 38.364 38.000 -0.044 0.000 1.671 107 I HN 0.165 nan 8.210 nan 0.000 0.535 108 A N 1.086 123.891 122.820 -0.025 0.000 2.407 108 A HA 0.040 4.360 4.320 0.000 0.000 0.191 108 A C 0.853 178.428 177.584 -0.015 0.000 2.583 108 A CA -0.231 51.796 52.037 -0.017 0.000 1.367 108 A CB -0.004 18.985 19.000 -0.018 0.000 0.898 108 A HN 0.049 nan 8.150 nan 0.000 0.446 109 K N 2.251 122.639 120.400 -0.020 0.000 3.006 109 K HA 0.462 4.782 4.320 0.000 0.000 0.262 109 K C -0.660 175.934 176.600 -0.009 0.000 1.289 109 K CA 0.826 57.103 56.287 -0.017 0.000 1.245 109 K CB -0.793 31.692 32.500 -0.025 0.000 1.614 109 K HN 0.179 nan 8.250 nan 0.000 0.322 110 T N 1.105 115.657 114.554 -0.003 0.000 3.824 110 T HA 0.223 4.573 4.350 0.000 0.000 0.232 110 T C -1.146 173.560 174.700 0.009 0.000 0.927 110 T CA -0.713 61.390 62.100 0.006 0.000 1.620 110 T CB 0.057 68.930 68.868 0.009 0.000 0.762 110 T HN 0.175 nan 8.240 nan 0.000 0.619 111 K N 1.818 122.222 120.400 0.007 0.000 2.761 111 K HA 0.542 4.862 4.320 0.000 0.000 0.257 111 K C -0.195 176.410 176.600 0.009 0.000 1.053 111 K CA -0.383 55.909 56.287 0.009 0.000 1.035 111 K CB 1.557 34.060 32.500 0.006 0.000 1.267 111 K HN 0.273 nan 8.250 nan 0.000 0.505 112 M N 1.722 121.329 119.600 0.012 0.000 1.567 112 M HA 0.095 4.575 4.480 0.000 0.000 0.196 112 M C -1.755 174.553 176.300 0.014 0.000 1.065 112 M CA 0.443 55.750 55.300 0.011 0.000 0.841 112 M CB 0.277 32.882 32.600 0.009 0.000 1.701 112 M HN 0.236 nan 8.290 nan 0.000 0.636 113 P HA 0.074 nan 4.420 nan 0.000 0.224 113 P C 0.451 177.765 177.300 0.023 0.000 1.157 113 P CA 1.481 64.593 63.100 0.020 0.000 0.799 113 P CB 0.329 32.044 31.700 0.025 0.000 0.809 114 D N -1.286 119.128 120.400 0.024 0.000 2.716 114 D HA 0.005 4.645 4.640 0.000 0.000 0.273 114 D C 0.639 176.951 176.300 0.020 0.000 1.024 114 D CA -0.147 53.868 54.000 0.025 0.000 0.944 114 D CB -0.318 40.499 40.800 0.030 0.000 1.186 114 D HN -0.150 nan 8.370 nan 0.000 0.485 115 L N 2.925 124.158 121.223 0.018 0.000 2.615 115 L HA 0.042 4.382 4.340 0.000 0.000 0.271 115 L C 0.675 177.552 176.870 0.012 0.000 1.183 115 L CA 0.534 55.383 54.840 0.014 0.000 0.933 115 L CB 0.020 42.086 42.059 0.012 0.000 1.199 115 L HN 0.132 nan 8.230 nan 0.000 0.487 116 N N 3.882 122.589 118.700 0.012 0.000 2.609 116 N HA -0.082 4.658 4.740 0.000 0.000 0.190 116 N C 1.047 176.562 175.510 0.008 0.000 1.157 116 N CA 0.925 53.981 53.050 0.011 0.000 0.918 116 N CB 0.494 38.987 38.487 0.011 0.000 0.978 116 N HN 0.735 nan 8.380 nan 0.000 0.448 117 A N 0.416 123.241 122.820 0.008 0.000 2.179 117 A HA 0.477 4.797 4.320 0.000 0.000 0.224 117 A C 1.130 178.717 177.584 0.006 0.000 1.759 117 A CA 0.763 52.804 52.037 0.006 0.000 0.688 117 A CB -0.848 18.156 19.000 0.005 0.000 1.342 117 A HN 0.185 nan 8.150 nan 0.000 0.543 118 G N -0.221 108.582 108.800 0.005 0.000 2.387 118 G HA2 0.082 4.042 3.960 0.000 0.000 0.270 118 G HA3 0.082 4.042 3.960 0.000 0.000 0.270 118 G C 0.004 174.905 174.900 0.003 0.000 0.957 118 G CA 0.514 45.617 45.100 0.005 0.000 1.352 118 G HN 1.061 nan 8.290 nan 0.000 0.457 119 S N -1.120 114.581 115.700 0.002 0.000 2.843 119 S HA 0.671 5.141 4.470 0.000 0.000 0.301 119 S C -0.102 174.498 174.600 -0.000 0.000 1.206 119 S CA -0.102 58.099 58.200 0.001 0.000 0.875 119 S CB 1.727 64.928 63.200 0.002 0.000 1.248 119 S HN 1.577 nan 8.310 nan 0.000 0.555 120 V N 2.094 122.008 119.914 -0.001 0.000 2.530 120 V HA 0.372 4.492 4.120 0.000 0.000 0.282 120 V C -0.067 176.027 176.094 -0.001 0.000 1.048 120 V CA 0.351 62.651 62.300 -0.001 0.000 0.997 120 V CB 0.054 31.876 31.823 -0.001 0.000 0.987 120 V HN 0.895 nan 8.190 nan 0.000 0.477 121 E N 4.063 124.262 120.200 -0.001 0.000 2.320 121 E HA -0.278 4.072 4.350 0.000 0.000 0.234 121 E C 0.521 177.122 176.600 0.001 0.000 1.183 121 E CA 0.660 57.060 56.400 0.000 0.000 0.713 121 E CB -1.460 28.241 29.700 0.001 0.000 1.226 121 E HN 1.140 nan 8.360 nan 0.000 0.382 122 A N -1.054 121.766 122.820 0.001 0.000 2.260 122 A HA 0.484 4.804 4.320 0.000 0.000 0.153 122 A C 1.168 178.753 177.584 0.002 0.000 1.906 122 A CA 0.419 52.457 52.037 0.002 0.000 1.444 122 A CB 0.295 19.297 19.000 0.002 0.000 1.615 122 A HN 0.494 nan 8.150 nan 0.000 0.356 123 A N -0.250 122.570 122.820 0.000 0.000 2.532 123 A HA 0.711 5.031 4.320 0.000 0.000 0.273 123 A C 0.919 178.502 177.584 -0.001 0.000 1.342 123 A CA 1.053 53.090 52.037 0.001 0.000 0.929 123 A CB -0.705 18.295 19.000 0.000 0.000 1.051 123 A HN 1.619 nan 8.150 nan 0.000 0.521 124 A N -0.375 122.444 122.820 -0.002 0.000 2.504 124 A HA 0.125 4.445 4.320 0.000 0.000 0.233 124 A C 0.865 178.448 177.584 -0.001 0.000 1.079 124 A CA 0.321 52.356 52.037 -0.003 0.000 1.080 124 A CB -0.891 18.105 19.000 -0.007 0.000 1.144 124 A HN 0.635 nan 8.150 nan 0.000 0.491 125 N N -0.981 117.720 118.700 0.001 0.000 2.387 125 N HA -0.072 4.668 4.740 0.000 0.000 0.176 125 N C 1.375 176.887 175.510 0.003 0.000 1.022 125 N CA 1.232 54.283 53.050 0.002 0.000 0.883 125 N CB -0.212 38.277 38.487 0.003 0.000 1.019 125 N HN 0.074 nan 8.380 nan 0.000 0.435 126 T N 1.115 115.671 114.554 0.003 0.000 2.668 126 T HA -0.005 4.345 4.350 0.000 0.000 0.262 126 T C 0.957 175.659 174.700 0.003 0.000 1.045 126 T CA 0.708 62.810 62.100 0.004 0.000 1.152 126 T CB -0.105 68.766 68.868 0.005 0.000 0.864 126 T HN -0.010 nan 8.240 nan 0.000 0.419 127 V N 1.862 121.777 119.914 0.002 0.000 2.322 127 V HA 0.635 4.755 4.120 0.000 0.000 0.258 127 V C 0.494 176.587 176.094 -0.002 0.000 1.074 127 V CA -0.123 62.178 62.300 0.000 0.000 0.909 127 V CB 0.005 31.828 31.823 0.000 0.000 1.090 127 V HN 0.534 nan 8.190 nan 0.000 0.486 128 A N 3.645 126.465 122.820 -0.001 0.000 2.474 128 A HA 0.688 5.008 4.320 0.000 0.000 0.249 128 A C 0.489 178.074 177.584 0.001 0.000 0.891 128 A CA 0.324 52.361 52.037 -0.000 0.000 1.135 128 A CB 0.367 19.368 19.000 0.002 0.000 1.191 128 A HN 1.112 nan 8.150 nan 0.000 0.471 129 G N -1.183 107.617 108.800 -0.000 0.000 2.139 129 G HA2 0.474 4.434 3.960 0.000 0.000 0.315 129 G HA3 0.474 4.434 3.960 0.000 0.000 0.315 129 G C -0.279 174.621 174.900 -0.001 0.000 1.599 129 G CA 0.598 45.698 45.100 0.001 0.000 0.960 129 G HN 0.162 nan 8.290 nan 0.000 0.615 130 T N 0.999 115.551 114.554 -0.003 0.000 3.168 130 T HA 0.285 4.635 4.350 0.000 0.000 0.261 130 T C 1.822 176.519 174.700 -0.005 0.000 0.931 130 T CA 1.058 63.155 62.100 -0.005 0.000 0.949 130 T CB 0.522 69.384 68.868 -0.011 0.000 1.229 130 T HN 1.102 nan 8.240 nan 0.000 0.504 131 A N 1.214 124.030 122.820 -0.006 0.000 2.507 131 A HA 0.374 4.694 4.320 0.000 0.000 0.270 131 A C 1.773 179.356 177.584 -0.001 0.000 1.318 131 A CA -0.188 51.846 52.037 -0.005 0.000 0.924 131 A CB -0.378 18.617 19.000 -0.008 0.000 1.061 131 A HN 0.231 nan 8.150 nan 0.000 0.516 132 R N -0.511 119.989 120.500 0.000 0.000 2.096 132 R HA -0.109 4.231 4.340 0.000 0.000 0.235 132 R C 2.295 178.596 176.300 0.002 0.000 1.127 132 R CA 1.493 57.594 56.100 0.002 0.000 0.968 132 R CB -0.101 30.200 30.300 0.003 0.000 0.861 132 R HN 0.518 nan 8.270 nan 0.000 0.440 133 S N -0.091 115.610 115.700 0.001 0.000 2.442 133 S HA -0.128 4.342 4.470 0.000 0.000 0.236 133 S C 1.561 176.161 174.600 0.001 0.000 1.007 133 S CA 1.109 59.310 58.200 0.002 0.000 0.965 133 S CB 0.060 63.261 63.200 0.001 0.000 0.773 133 S HN 0.131 nan 8.310 nan 0.000 0.504 134 M N 0.816 120.416 119.600 0.001 0.000 2.541 134 M HA 0.315 4.795 4.480 0.000 0.000 0.252 134 M C 1.071 177.372 176.300 0.002 0.000 1.125 134 M CA 0.418 55.719 55.300 0.001 0.000 1.091 134 M CB -0.527 32.073 32.600 0.000 0.000 1.420 134 M HN 0.284 nan 8.290 nan 0.000 0.486 135 G N 1.768 110.570 108.800 0.003 0.000 2.342 135 G HA2 -0.019 3.941 3.960 0.000 0.000 0.267 135 G HA3 -0.019 3.941 3.960 0.000 0.000 0.267 135 G C -0.118 174.785 174.900 0.005 0.000 0.922 135 G CA 0.316 45.419 45.100 0.004 0.000 1.342 135 G HN 0.691 nan 8.290 nan 0.000 0.430 136 V N -1.562 118.356 119.914 0.006 0.000 3.105 136 V HA 0.981 5.101 4.120 0.000 0.000 0.311 136 V C 0.302 176.403 176.094 0.011 0.000 1.282 136 V CA -0.480 61.825 62.300 0.008 0.000 1.065 136 V CB 1.798 33.627 31.823 0.009 0.000 1.136 136 V HN 0.665 nan 8.190 nan 0.000 0.469 137 T N 0.656 115.219 114.554 0.015 0.000 2.771 137 T HA 0.487 4.837 4.350 0.000 0.000 0.281 137 T C 1.139 175.858 174.700 0.031 0.000 0.982 137 T CA -0.044 62.068 62.100 0.019 0.000 0.978 137 T CB 1.387 70.265 68.868 0.016 0.000 0.930 137 T HN 0.712 nan 8.240 nan 0.000 0.447 138 V N 1.948 121.882 119.914 0.033 0.000 2.223 138 V HA -0.224 3.896 4.120 0.000 0.000 0.253 138 V C 1.283 177.424 176.094 0.078 0.000 1.061 138 V CA 2.190 64.518 62.300 0.047 0.000 1.035 138 V CB -0.991 30.858 31.823 0.043 0.000 0.653 138 V HN 1.145 nan 8.190 nan 0.000 0.454 139 E N -0.137 120.115 120.200 0.088 0.000 2.393 139 E HA -0.068 4.282 4.350 0.000 0.000 0.169 139 E C 0.311 177.074 176.600 0.271 0.000 1.591 139 E CA 1.370 57.854 56.400 0.140 0.000 0.661 139 E CB -1.263 28.511 29.700 0.124 0.000 1.097 139 E HN 0.996 nan 8.360 nan 0.000 0.356 140 G N 0.722 109.664 108.800 0.236 0.000 3.532 140 G HA2 0.257 4.217 3.960 0.000 0.000 0.196 140 G HA3 0.257 4.217 3.960 0.000 0.000 0.196 140 G C 0.952 175.917 174.900 0.108 0.000 2.074 140 G CA 0.527 45.771 45.100 0.239 0.000 1.323 140 G HN 1.743 nan 8.290 nan 0.000 0.439 141 G N 1.673 110.510 108.800 0.061 0.000 2.675 141 G HA2 0.205 4.165 3.960 0.000 0.000 0.196 141 G HA3 0.205 4.165 3.960 0.000 0.000 0.196 141 G C -1.151 173.754 174.900 0.009 0.000 0.679 141 G CA 0.287 45.406 45.100 0.031 0.000 0.886 141 G HN 1.082 nan 8.290 nan 0.000 0.320 142 P HA -0.178 nan 4.420 nan 0.000 0.039 142 P C 0.679 177.965 177.300 -0.024 0.000 0.533 142 P CA 0.952 64.036 63.100 -0.026 0.000 1.039 142 P CB -0.210 31.478 31.700 -0.019 0.000 1.802 143 N N 0.000 118.680 118.700 -0.033 0.000 1.763 143 N HA 0.000 4.740 4.740 0.000 0.000 0.220 143 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 143 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 143 N HN 0.000 nan 8.380 nan 0.000 0.667