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 1vor_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 -0.188 0.000 1.140 1 M CA 0.000 55.045 55.300 -0.424 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 -0.075 4.245 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 1.599 57.853 56.287 -0.055 0.000 0.946 2 K CB 0.026 32.513 32.500 -0.022 0.000 0.723 2 K HN 0.537 nan 8.250 nan 0.000 0.446 3 K N -0.803 119.575 120.400 -0.036 0.000 2.829 3 K HA 0.094 4.414 4.320 0.000 0.000 0.136 3 K C -1.554 175.043 176.600 -0.004 0.000 1.130 3 K CA -0.078 56.194 56.287 -0.025 0.000 1.121 3 K CB 0.566 33.055 32.500 -0.018 0.000 0.891 3 K HN -0.010 nan 8.250 nan 0.000 0.398 4 V N -0.075 119.846 119.914 0.012 0.000 3.167 4 V HA 0.846 4.966 4.120 0.000 0.000 0.293 4 V C -1.651 174.506 176.094 0.105 0.000 1.379 4 V CA -0.101 62.225 62.300 0.044 0.000 1.019 4 V CB 2.084 33.928 31.823 0.035 0.000 1.115 4 V HN 0.214 nan 8.190 nan 0.000 0.442 5 A N 3.053 125.945 122.820 0.121 0.000 2.373 5 A HA 1.033 5.353 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 0.183 0.000 0.922 5 A CB 1.255 20.367 19.000 0.186 0.000 1.400 5 A HN 1.730 nan 8.150 nan 0.000 0.474 6 G N -1.590 107.226 108.800 0.027 0.000 2.945 6 G HA2 0.647 4.607 3.960 0.000 0.000 0.156 6 G HA3 0.647 4.607 3.960 0.000 0.000 0.156 6 G C 0.158 175.057 174.900 -0.002 0.000 1.375 6 G CA 0.159 45.257 45.100 -0.003 0.000 1.039 6 G HN 1.417 nan 8.290 nan 0.000 0.586 7 I N -4.925 115.639 120.570 -0.011 0.000 3.981 7 I HA 0.598 4.768 4.170 0.000 0.000 0.248 7 I C -0.791 175.322 176.117 -0.008 0.000 0.862 7 I CA -1.060 60.237 61.300 -0.005 0.000 1.956 7 I CB 0.290 38.292 38.000 0.003 0.000 1.107 7 I HN 0.720 nan 8.210 nan 0.000 0.394 8 V N 1.303 121.216 119.914 -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 0.306 62.606 62.300 0.001 0.000 2.056 8 V CB -1.094 30.732 31.823 0.005 0.000 2.484 8 V HN 0.735 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 -1.044 175.547 176.600 -0.014 0.000 0.936 9 K CA -0.945 55.337 56.287 -0.009 0.000 0.810 9 K CB 2.156 34.651 32.500 -0.007 0.000 1.143 9 K HN 0.385 nan 8.250 nan 0.000 0.427 10 L N 2.051 123.257 121.223 -0.028 0.000 2.434 10 L HA 0.288 4.628 4.340 0.000 0.000 0.260 10 L C -0.503 176.334 176.870 -0.054 0.000 0.983 10 L CA -0.420 54.399 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 0.710 nan 8.230 nan 0.000 0.410 11 Q N 2.899 122.671 119.800 -0.047 0.000 3.041 11 Q HA 0.286 4.626 4.340 0.000 0.000 0.372 11 Q C 0.027 175.985 176.000 -0.069 0.000 1.241 11 Q CA -0.415 55.355 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 0.460 nan 8.270 nan 0.000 0.462 12 L N -1.251 119.906 121.223 -0.110 0.000 2.810 12 L HA 0.065 4.405 4.340 0.000 0.000 0.279 12 L C -2.228 174.580 176.870 -0.103 0.000 1.144 12 L CA -1.139 53.625 54.840 -0.127 0.000 0.998 12 L CB -0.543 41.368 42.059 -0.245 0.000 1.342 12 L HN 0.054 nan 8.230 nan 0.000 0.473 13 P HA -0.055 nan 4.420 nan 0.000 0.316 13 P C 0.668 177.948 177.300 -0.034 0.000 1.413 13 P CA 0.565 63.644 63.100 -0.036 0.000 0.828 13 P CB 0.338 32.025 31.700 -0.021 0.000 1.787 14 A N -0.988 121.821 122.820 -0.018 0.000 2.359 14 A HA 0.456 4.776 4.320 0.000 0.000 0.240 14 A C 1.311 178.898 177.584 0.006 0.000 1.306 14 A CA 0.615 52.645 52.037 -0.011 0.000 0.898 14 A CB -1.479 17.515 19.000 -0.011 0.000 0.956 14 A HN 0.651 nan 8.150 nan 0.000 0.497 15 G N -0.511 108.299 108.800 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 0.114 175.023 174.900 0.016 0.000 0.986 15 G CA -0.049 45.079 45.100 0.047 0.000 0.643 15 G HN 0.387 nan 8.290 nan 0.000 0.522 16 K N 0.764 121.156 120.400 -0.013 0.000 2.361 16 K HA 0.516 4.836 4.320 0.000 0.000 0.283 16 K C 0.675 177.240 176.600 -0.059 0.000 1.078 16 K CA 0.814 57.072 56.287 -0.048 0.000 1.041 16 K CB 0.904 33.381 32.500 -0.039 0.000 0.932 16 K HN 1.180 nan 8.250 nan 0.000 0.462 17 A N 1.892 124.619 122.820 -0.156 0.000 2.556 17 A HA 0.001 4.321 4.320 0.000 0.000 0.208 17 A C 0.920 178.141 177.584 -0.605 0.000 1.156 17 A CA 0.115 52.023 52.037 -0.215 0.000 1.290 17 A CB -0.078 18.956 19.000 0.056 0.000 1.169 17 A HN 0.616 nan 8.150 nan 0.000 0.468 18 T N -1.274 112.984 114.554 -0.493 0.000 3.071 18 T HA 0.211 4.561 4.350 0.000 0.000 0.239 18 T C 0.019 174.556 174.700 -0.272 0.000 0.997 18 T CA 1.298 63.088 62.100 -0.516 0.000 1.134 18 T CB -0.861 67.761 68.868 -0.409 0.000 0.928 18 T HN 0.196 nan 8.240 nan 0.000 0.453 19 P HA 0.477 nan 4.420 nan 0.000 0.203 19 P C 0.957 178.200 177.300 -0.095 0.000 1.202 19 P CA 1.602 64.632 63.100 -0.117 0.000 0.917 19 P CB -0.048 31.598 31.700 -0.090 0.000 0.750 20 A N -3.408 119.364 122.820 -0.079 0.000 2.249 20 A HA 0.213 4.533 4.320 0.000 0.000 0.127 20 A C -1.446 176.109 177.584 -0.048 0.000 1.452 20 A CA 0.395 52.397 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 -1.454 175.827 177.300 -0.032 0.000 1.018 21 P CA 3.162 66.242 63.100 -0.033 0.000 1.016 21 P CB -1.232 30.449 31.700 -0.032 0.000 0.748 22 P HA -0.140 nan 4.420 nan 0.000 0.219 22 P C 0.153 177.439 177.300 -0.023 0.000 0.910 22 P CA 1.979 65.059 63.100 -0.033 0.000 1.033 22 P CB -0.300 31.372 31.700 -0.046 0.000 0.630 23 V N -6.607 113.295 119.914 -0.019 0.000 4.346 23 V HA 0.434 4.554 4.120 0.000 0.000 0.603 23 V C 0.662 176.772 176.094 0.025 0.000 1.862 23 V CA -0.035 62.264 62.300 -0.002 0.000 2.819 23 V CB -0.064 31.760 31.823 0.003 0.000 0.917 23 V HN 0.421 nan 8.190 nan 0.000 0.608 24 G N 1.964 110.768 108.800 0.008 0.000 2.632 24 G HA2 0.106 4.066 3.960 0.000 0.000 0.183 24 G HA3 0.106 4.066 3.960 0.000 0.000 0.183 24 G C -0.822 174.131 174.900 0.088 0.000 1.592 24 G CA 0.717 45.853 45.100 0.061 0.000 0.880 24 G HN 0.524 nan 8.290 nan 0.000 0.399 25 P HA 0.126 nan 4.420 nan 0.000 0.242 25 P C 1.016 178.298 177.300 -0.030 0.000 1.198 25 P CA 1.094 64.202 63.100 0.013 0.000 0.756 25 P CB 0.061 31.763 31.700 0.003 0.000 0.911 26 A N -1.150 121.657 122.820 -0.022 0.000 2.147 26 A HA 0.138 4.458 4.320 0.000 0.000 0.211 26 A C 0.953 178.504 177.584 -0.054 0.000 1.160 26 A CA 0.620 52.633 52.037 -0.040 0.000 0.781 26 A CB -0.250 18.735 19.000 -0.024 0.000 0.842 26 A HN 0.174 nan 8.150 nan 0.000 0.475 27 L N -0.009 121.190 121.223 -0.041 0.000 2.502 27 L HA 0.556 4.896 4.340 0.000 0.000 0.249 27 L C -0.141 176.687 176.870 -0.070 0.000 1.446 27 L CA -0.165 54.645 54.840 -0.052 0.000 0.887 27 L CB 1.264 43.313 42.059 -0.016 0.000 1.126 27 L HN 0.253 nan 8.230 nan 0.000 0.509 28 G N 0.879 109.603 108.800 -0.126 0.000 1.788 28 G HA2 0.357 4.317 3.960 0.000 0.000 0.267 28 G HA3 0.357 4.317 3.960 0.000 0.000 0.267 28 G C -0.826 173.965 174.900 -0.182 0.000 1.786 28 G CA -0.067 44.949 45.100 -0.140 0.000 0.915 28 G HN 0.228 nan 8.290 nan 0.000 0.625 29 Q N 1.185 120.843 119.800 -0.237 0.000 1.374 29 Q HA 0.102 4.442 4.340 0.000 0.000 0.145 29 Q C 0.105 176.023 176.000 -0.137 0.000 0.627 29 Q CA 0.286 55.921 55.803 -0.279 0.000 0.641 29 Q CB -0.228 28.198 28.738 -0.521 0.000 1.126 29 Q HN 0.685 nan 8.270 nan 0.000 0.343 30 Y N -0.731 119.577 120.300 0.013 0.000 2.531 30 Y HA 0.581 5.131 4.550 0.000 0.000 0.249 30 Y C 0.897 176.821 175.900 0.040 0.000 1.168 30 Y CA -0.181 57.933 58.100 0.023 0.000 1.226 30 Y CB 2.017 40.488 38.460 0.017 0.000 1.177 30 Y HN 0.195 nan 8.280 nan 0.000 0.527 31 G N 0.379 109.271 108.800 0.153 0.000 2.338 31 G HA2 -0.019 3.941 3.960 0.000 0.000 0.115 31 G HA3 -0.019 3.941 3.960 0.000 0.000 0.115 31 G C 0.250 175.265 174.900 0.191 0.000 1.053 31 G CA -0.033 45.172 45.100 0.174 0.000 0.733 31 G HN 0.399 nan 8.290 nan 0.000 0.482 32 A N -0.081 122.735 122.820 -0.007 0.000 1.982 32 A HA 0.647 4.967 4.320 0.000 0.000 0.217 32 A C 1.640 178.881 177.584 -0.572 0.000 1.457 32 A CA 2.088 54.043 52.037 -0.137 0.000 0.654 32 A CB 0.143 19.077 19.000 -0.109 0.000 1.150 32 A HN 0.494 nan 8.150 nan 0.000 0.509 33 N N -2.952 115.400 118.700 -0.581 0.000 3.458 33 N HA 0.318 5.058 4.740 0.000 0.000 0.228 33 N C 0.579 175.651 175.510 -0.730 0.000 1.248 33 N CA 0.311 52.795 53.050 -0.943 0.000 1.187 33 N CB 0.666 38.379 38.487 -1.290 0.000 1.130 33 N HN 0.162 nan 8.380 nan 0.000 0.812 34 I N 0.363 120.646 120.570 -0.478 0.000 4.773 34 I HA -0.377 3.793 4.170 0.000 0.000 0.042 34 I C 1.126 177.242 176.117 -0.002 0.000 0.630 34 I CA 2.534 63.762 61.300 -0.121 0.000 0.606 34 I CB -1.517 36.413 38.000 -0.117 0.000 0.584 34 I HN 0.507 nan 8.210 nan 0.000 0.154 35 M N 0.037 119.549 119.600 -0.147 0.000 2.405 35 M HA 0.506 4.986 4.480 0.000 0.000 0.292 35 M C -0.332 175.912 176.300 -0.093 0.000 1.111 35 M CA 0.627 55.908 55.300 -0.031 0.000 0.979 35 M CB 0.812 33.398 32.600 -0.022 0.000 1.426 35 M HN 0.302 nan 8.290 nan 0.000 0.509 36 E N 0.149 120.123 120.200 -0.377 0.000 2.294 36 E HA 0.395 4.745 4.350 0.000 0.000 0.272 36 E C -1.225 175.011 176.600 -0.606 0.000 0.896 36 E CA -0.333 55.869 56.400 -0.330 0.000 0.802 36 E CB 1.474 30.990 29.700 -0.306 0.000 1.267 36 E HN 0.323 nan 8.360 nan 0.000 0.406 37 F N -0.499 119.380 119.950 -0.117 0.000 2.815 37 F HA 0.119 4.646 4.527 0.000 0.000 0.328 37 F C 0.941 176.699 175.800 -0.069 0.000 0.982 37 F CA 0.005 57.955 58.000 -0.084 0.000 1.154 37 F CB 0.897 39.860 39.000 -0.063 0.000 0.980 37 F HN 0.215 nan 8.300 nan 0.000 0.603 38 T N 1.694 116.317 114.554 0.116 0.000 2.882 38 T HA 0.169 4.519 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 -0.388 61.727 62.100 0.025 0.000 1.049 38 T CB 0.877 69.762 68.868 0.028 0.000 1.001 38 T HN -0.003 nan 8.240 nan 0.000 0.525 39 K N -0.323 120.009 120.400 -0.114 0.000 3.088 39 K HA -0.178 4.142 4.320 0.000 0.000 0.273 39 K C -0.316 175.993 176.600 -0.484 0.000 1.111 39 K CA 0.850 56.995 56.287 -0.236 0.000 0.803 39 K CB -1.566 30.826 32.500 -0.181 0.000 1.226 39 K HN 0.924 nan 8.250 nan 0.000 0.485 40 A N 0.403 122.978 122.820 -0.407 0.000 2.770 40 A HA 0.504 4.824 4.320 0.000 0.000 0.295 40 A C -0.499 176.846 177.584 -0.398 0.000 1.256 40 A CA -0.432 51.249 52.037 -0.593 0.000 0.870 40 A CB -0.058 18.741 19.000 -0.336 0.000 1.451 40 A HN 0.373 nan 8.150 nan 0.000 0.505 41 F N 0.381 120.297 119.950 -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 1.417 59.409 58.000 -0.013 0.000 1.228 41 F CB -1.726 37.273 39.000 -0.003 0.000 1.732 41 F HN 0.886 nan 8.300 nan 0.000 0.795 42 N N -2.052 116.681 118.700 0.055 0.000 2.458 42 N HA 0.033 4.773 4.740 0.000 0.000 0.335 42 N C 1.340 176.849 175.510 -0.002 0.000 1.583 42 N CA 0.448 53.518 53.050 0.034 0.000 3.106 42 N CB -0.718 37.790 38.487 0.034 0.000 1.647 42 N HN 0.450 nan 8.380 nan 0.000 1.132 43 A N 1.231 124.019 122.820 -0.054 0.000 1.889 43 A HA 0.004 4.324 4.320 0.000 0.000 0.209 43 A C 1.279 178.894 177.584 0.052 0.000 1.315 43 A CA 1.239 53.261 52.037 -0.026 0.000 0.611 43 A CB -0.430 18.505 19.000 -0.108 0.000 0.950 43 A HN 0.359 nan 8.150 nan 0.000 0.477 44 Q N 0.221 120.073 119.800 0.088 0.000 2.247 44 Q HA 0.109 4.449 4.340 0.000 0.000 0.205 44 Q C -0.616 175.427 176.000 0.072 0.000 0.896 44 Q CA 0.240 56.094 55.803 0.086 0.000 0.950 44 Q CB 0.131 28.933 28.738 0.106 0.000 1.054 44 Q HN 0.449 nan 8.270 nan 0.000 0.482 45 T N 0.936 115.532 114.554 0.070 0.000 3.254 45 T HA 0.544 4.894 4.350 0.000 0.000 0.385 45 T C 0.219 174.943 174.700 0.039 0.000 1.528 45 T CA -0.001 62.146 62.100 0.079 0.000 1.212 45 T CB 0.605 69.574 68.868 0.168 0.000 1.145 45 T HN 0.180 nan 8.240 nan 0.000 0.631 46 A N 1.900 124.728 122.820 0.014 0.000 2.423 46 A HA 0.233 4.553 4.320 0.000 0.000 0.210 46 A C 0.837 178.418 177.584 -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 0.595 nan 8.150 nan 0.000 0.547 47 D N 1.541 121.931 120.400 -0.017 0.000 2.355 47 D HA 0.095 4.735 4.640 0.000 0.000 0.218 47 D C 0.556 176.836 176.300 -0.033 0.000 1.004 47 D CA 1.501 55.491 54.000 -0.017 0.000 0.880 47 D CB 0.031 40.820 40.800 -0.017 0.000 0.911 47 D HN 0.645 nan 8.370 nan 0.000 0.528 48 K N -3.455 116.910 120.400 -0.059 0.000 2.639 48 K HA 0.396 4.716 4.320 0.000 0.000 0.279 48 K C 0.278 176.841 176.600 -0.063 0.000 0.976 48 K CA -0.771 55.476 56.287 -0.066 0.000 0.861 48 K CB 0.570 32.979 32.500 -0.153 0.000 1.436 48 K HN -0.212 nan 8.250 nan 0.000 0.400 49 G N 0.344 109.127 108.800 -0.028 0.000 3.088 49 G HA2 0.058 4.018 3.960 0.000 0.000 0.212 49 G HA3 0.058 4.018 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 0.503 45.593 45.100 -0.016 0.000 0.779 49 G HN 0.603 nan 8.290 nan 0.000 0.540 50 D N -0.920 119.462 120.400 -0.030 0.000 2.491 50 D HA 0.494 5.134 4.640 0.000 0.000 0.232 50 D C 0.254 176.543 176.300 -0.018 0.000 1.334 50 D CA 0.037 54.038 54.000 0.002 0.000 0.909 50 D CB 0.522 41.356 40.800 0.058 0.000 1.513 50 D HN 0.099 nan 8.370 nan 0.000 0.514 51 A N 2.127 124.873 122.820 -0.123 0.000 3.044 51 A HA 0.808 5.128 4.320 0.000 0.000 0.200 51 A C 0.539 178.128 177.584 0.008 0.000 1.557 51 A CA 0.278 52.176 52.037 -0.232 0.000 1.647 51 A CB -0.002 18.640 19.000 -0.596 0.000 1.580 51 A HN 0.420 nan 8.150 nan 0.000 0.503 52 I N -3.307 117.244 120.570 -0.031 0.000 3.585 52 I HA 0.327 4.497 4.170 0.000 0.000 0.267 52 I C -1.406 174.682 176.117 -0.048 0.000 1.059 52 I CA 0.191 61.493 61.300 0.004 0.000 1.431 52 I CB 0.192 38.232 38.000 0.068 0.000 1.925 52 I HN 0.487 nan 8.210 nan 0.000 0.370 53 I N 3.376 123.922 120.570 -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 0.512 61.776 61.300 -0.061 0.000 2.140 53 I CB -1.376 36.589 38.000 -0.058 0.000 3.671 53 I HN 0.294 nan 8.210 nan 0.000 0.200 54 P HA 0.725 nan 4.420 nan 0.000 0.285 54 P C -0.754 176.500 177.300 -0.077 0.000 1.269 54 P CA -0.490 62.559 63.100 -0.084 0.000 0.844 54 P CB 2.678 34.365 31.700 -0.021 0.000 1.094 55 V N 0.610 120.474 119.914 -0.082 0.000 3.234 55 V HA 0.151 4.271 4.120 0.000 0.000 0.280 55 V C -0.032 176.061 176.094 -0.001 0.000 1.580 55 V CA -0.431 61.869 62.300 0.001 0.000 1.032 55 V CB 2.121 33.963 31.823 0.032 0.000 1.203 55 V HN 0.547 nan 8.190 nan 0.000 0.459 56 E N 3.299 123.524 120.200 0.040 0.000 2.474 56 E HA 0.352 4.702 4.350 0.000 0.000 0.195 56 E C 0.774 177.385 176.600 0.018 0.000 1.039 56 E CA 0.434 56.846 56.400 0.020 0.000 0.881 56 E CB -0.111 29.603 29.700 0.023 0.000 0.970 56 E HN 0.747 nan 8.360 nan 0.000 0.486 57 I N 2.131 122.734 120.570 0.054 0.000 3.563 57 I HA -0.272 3.898 4.170 0.000 0.000 0.126 57 I C -0.370 175.734 176.117 -0.022 0.000 0.984 57 I CA 0.743 62.084 61.300 0.069 0.000 2.746 57 I CB -0.233 37.810 38.000 0.072 0.000 1.175 57 I HN 0.238 nan 8.210 nan 0.000 0.343 58 T N 6.453 120.946 114.554 -0.102 0.000 2.918 58 T HA 0.550 4.900 4.350 0.000 0.000 0.302 58 T C 0.102 174.542 174.700 -0.433 0.000 1.045 58 T CA -0.812 61.071 62.100 -0.361 0.000 1.114 58 T CB 1.871 70.422 68.868 -0.527 0.000 0.965 58 T HN 0.391 nan 8.240 nan 0.000 0.540 59 I N 3.106 123.348 120.570 -0.548 0.000 2.542 59 I HA 0.282 4.452 4.170 0.000 0.000 0.278 59 I C -1.020 174.888 176.117 -0.350 0.000 1.069 59 I CA -0.905 60.211 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 2.607 122.864 120.300 -0.071 0.000 2.496 60 Y HA 0.507 5.057 4.550 0.000 0.000 0.325 60 Y C 1.686 177.578 175.900 -0.014 0.000 1.271 60 Y CA -0.759 57.309 58.100 -0.054 0.000 1.368 60 Y CB 0.716 39.118 38.460 -0.096 0.000 1.415 60 Y HN 0.552 nan 8.280 nan 0.000 0.527 61 A N -0.230 122.705 122.820 0.193 0.000 2.178 61 A HA -0.044 4.276 4.320 0.000 0.000 0.218 61 A C -0.093 177.547 177.584 0.093 0.000 1.157 61 A CA 1.125 53.227 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 -1.262 119.198 120.400 0.101 0.000 2.442 62 D HA 0.592 5.232 4.640 0.000 0.000 0.254 62 D C 0.023 176.388 176.300 0.109 0.000 1.069 62 D CA -0.451 53.595 54.000 0.077 0.000 1.017 62 D CB 0.621 41.443 40.800 0.036 0.000 1.172 62 D HN -0.044 nan 8.370 nan 0.000 0.561 63 R N 0.710 121.287 120.500 0.130 0.000 2.576 63 R HA 0.393 4.733 4.340 0.000 0.000 0.283 63 R C -0.573 175.866 176.300 0.232 0.000 1.493 63 R CA -0.367 55.889 56.100 0.261 0.000 1.170 63 R CB 0.825 31.251 30.300 0.209 0.000 1.189 63 R HN 0.428 nan 8.270 nan 0.000 0.542 64 S N 1.328 117.172 115.700 0.240 0.000 3.265 64 S HA 0.314 4.784 4.470 0.000 0.000 0.259 64 S C -0.456 174.303 174.600 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 63.282 63.200 0.052 0.000 0.858 64 S HN 0.424 nan 8.310 nan 0.000 0.452 65 F N 1.419 121.357 119.950 -0.019 0.000 2.059 65 F HA -0.177 4.350 4.527 0.000 0.000 0.432 65 F C 1.059 176.805 175.800 -0.090 0.000 1.193 65 F CA 0.896 58.861 58.000 -0.057 0.000 1.391 65 F CB -1.146 37.788 39.000 -0.110 0.000 2.224 65 F HN 0.464 nan 8.300 nan 0.000 0.727 66 T N -1.294 113.261 114.554 0.002 0.000 3.444 66 T HA 0.612 4.962 4.350 0.000 0.000 0.171 66 T C 0.249 174.708 174.700 -0.402 0.000 0.918 66 T CA 0.535 62.589 62.100 -0.078 0.000 0.974 66 T CB 0.670 69.623 68.868 0.142 0.000 1.239 66 T HN 0.460 nan 8.240 nan 0.000 0.300 67 F N 0.570 120.486 119.950 -0.056 0.000 2.546 67 F HA 0.662 5.189 4.527 0.000 0.000 0.200 67 F C -1.044 174.727 175.800 -0.048 0.000 1.416 67 F CA -1.100 56.838 58.000 -0.103 0.000 1.120 67 F CB 0.077 39.029 39.000 -0.080 0.000 1.997 67 F HN 0.108 nan 8.300 nan 0.000 0.174 68 I N 1.135 121.858 120.570 0.255 0.000 8.033 68 I HA -0.146 4.024 4.170 0.000 0.000 0.126 68 I C -0.367 175.864 176.117 0.189 0.000 1.834 68 I CA 0.803 62.201 61.300 0.163 0.000 2.071 68 I CB -1.537 36.539 38.000 0.126 0.000 3.728 68 I HN 0.600 nan 8.210 nan 0.000 0.180 69 T N 4.461 119.136 114.554 0.202 0.000 2.681 69 T HA 0.669 5.019 4.350 0.000 0.000 0.296 69 T C -0.190 174.618 174.700 0.180 0.000 1.157 69 T CA -0.890 61.371 62.100 0.268 0.000 1.025 69 T CB 1.367 70.525 68.868 0.483 0.000 1.441 69 T HN 0.341 nan 8.240 nan 0.000 0.504 70 K N 0.917 121.417 120.400 0.166 0.000 2.627 70 K HA 0.424 4.744 4.320 0.000 0.000 0.269 70 K C 0.059 176.725 176.600 0.109 0.000 1.029 70 K CA -0.424 55.927 56.287 0.107 0.000 1.026 70 K CB 0.205 32.749 32.500 0.073 0.000 1.350 70 K HN 0.627 nan 8.250 nan 0.000 0.506 71 T N 2.033 116.635 114.554 0.079 0.000 3.042 71 T HA 0.315 4.665 4.350 0.000 0.000 0.356 71 T C -2.129 172.613 174.700 0.071 0.000 1.233 71 T CA -2.009 60.136 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 0.011 nan 4.420 nan 0.000 0.218 72 P C -1.464 175.892 177.300 0.093 0.000 1.149 72 P CA 0.607 63.751 63.100 0.072 0.000 0.817 72 P CB -0.506 31.230 31.700 0.059 0.000 0.785 73 P HA -0.117 nan 4.420 nan 0.000 0.236 73 P C 1.421 178.786 177.300 0.107 0.000 1.172 73 P CA 0.926 64.098 63.100 0.120 0.000 0.759 73 P CB -0.454 31.299 31.700 0.088 0.000 0.843 74 M N 0.227 119.877 119.600 0.083 0.000 2.099 74 M HA -0.038 4.442 4.480 0.000 0.000 0.262 74 M C 1.004 177.343 176.300 0.065 0.000 1.067 74 M CA 1.617 56.953 55.300 0.061 0.000 1.124 74 M CB -0.946 31.684 32.600 0.050 0.000 1.353 74 M HN -0.133 nan 8.290 nan 0.000 0.410 75 S N 0.089 115.842 115.700 0.088 0.000 2.460 75 S HA 0.275 4.745 4.470 0.000 0.000 0.211 75 S C -1.542 173.163 174.600 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 2.025 122.331 120.300 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 0.514 38.983 38.460 0.015 0.000 1.309 76 Y HN 0.284 nan 8.280 nan 0.000 0.377 77 L N 5.570 126.692 121.223 -0.168 0.000 4.730 77 L HA 0.177 4.517 4.340 0.000 0.000 0.571 77 L C -0.350 176.433 176.870 -0.145 0.000 0.645 77 L CA 1.427 56.214 54.840 -0.089 0.000 2.347 77 L CB -0.582 41.478 42.059 0.003 0.000 1.760 77 L HN 0.538 nan 8.230 nan 0.000 0.498 78 I N -3.582 116.871 120.570 -0.194 0.000 4.225 78 I HA 0.468 4.638 4.170 0.000 0.000 0.327 78 I C 0.517 176.504 176.117 -0.216 0.000 1.422 78 I CA -0.212 60.996 61.300 -0.152 0.000 1.150 78 I CB 0.291 38.240 38.000 -0.086 0.000 1.192 78 I HN 0.085 nan 8.210 nan 0.000 0.440 79 R N 2.202 122.447 120.500 -0.426 0.000 2.698 79 R HA 0.387 4.727 4.340 0.000 0.000 0.422 79 R C -0.399 175.500 176.300 -0.668 0.000 1.073 79 R CA -0.171 55.642 56.100 -0.477 0.000 1.054 79 R CB 0.647 30.700 30.300 -0.412 0.000 1.373 79 R HN 0.175 nan 8.270 nan 0.000 0.593 80 K N 0.740 120.872 120.400 -0.445 0.000 3.062 80 K HA 0.272 4.592 4.320 0.000 0.000 0.214 80 K C -1.413 175.112 176.600 -0.125 0.000 1.349 80 K CA 0.009 56.146 56.287 -0.249 0.000 0.805 80 K CB 0.971 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 0.782 123.546 122.820 -0.093 0.000 2.056 81 A HA 0.552 4.872 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 0.150 52.155 52.037 -0.054 0.000 1.995 81 A CB -0.666 18.299 19.000 -0.058 0.000 0.355 81 A HN 0.761 nan 8.150 nan 0.000 0.878 82 A N -1.072 121.721 122.820 -0.045 0.000 4.887 82 A HA 1.026 5.346 4.320 0.000 0.000 0.228 82 A C 0.568 178.138 177.584 -0.023 0.000 0.933 82 A CA 0.578 52.595 52.037 -0.033 0.000 0.598 82 A CB -0.649 18.324 19.000 -0.044 0.000 1.909 82 A HN 2.425 nan 8.150 nan 0.000 0.946 83 G N -1.724 107.065 108.800 -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 -2.038 172.863 174.900 0.001 0.000 1.256 83 G CA 0.064 45.162 45.100 -0.004 0.000 0.890 83 G HN 1.141 nan 8.290 nan 0.000 0.486 84 I N 2.348 122.922 120.570 0.007 0.000 2.464 84 I HA 0.641 4.811 4.170 0.000 0.000 0.277 84 I C 0.769 176.889 176.117 0.006 0.000 1.040 84 I CA 0.283 61.587 61.300 0.007 0.000 1.153 84 I CB -0.055 37.952 38.000 0.011 0.000 1.274 84 I HN 1.058 nan 8.210 nan 0.000 0.469 85 G N 5.474 114.276 108.800 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 -0.150 174.751 174.900 0.002 0.000 1.196 85 G CA -0.222 44.880 45.100 0.003 0.000 1.174 85 G HN 0.186 nan 8.290 nan 0.000 0.681 86 K N 2.156 122.557 120.400 0.002 0.000 3.000 86 K HA 0.301 4.621 4.320 0.000 0.000 0.265 86 K C 0.918 177.519 176.600 0.001 0.000 1.260 86 K CA 0.455 56.743 56.287 0.002 0.000 1.209 86 K CB -0.102 32.399 32.500 0.002 0.000 1.484 86 K HN 0.466 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 -0.078 174.823 174.900 0.001 0.000 1.130 87 G CA -0.170 44.930 45.100 0.000 0.000 0.820 87 G HN 0.393 nan 8.290 nan 0.000 0.647 88 S N 0.605 116.305 115.700 0.001 0.000 2.488 88 S HA 0.677 5.147 4.470 0.000 0.000 0.310 88 S C 0.024 174.625 174.600 0.001 0.000 1.093 88 S CA 0.090 58.290 58.200 0.001 0.000 1.129 88 S CB 1.704 64.905 63.200 0.001 0.000 0.989 88 S HN 0.276 nan 8.310 nan 0.000 0.479 89 S N 2.163 117.863 115.700 0.001 0.000 3.853 89 S HA 0.428 4.898 4.470 0.000 0.000 0.186 89 S C 0.849 175.450 174.600 0.001 0.000 0.956 89 S CA 0.224 58.425 58.200 0.001 0.000 1.468 89 S CB 0.490 63.691 63.200 0.001 0.000 0.854 89 S HN 0.670 nan 8.310 nan 0.000 0.807 90 T N 2.158 116.712 114.554 0.001 0.000 3.293 90 T HA 0.451 4.801 4.350 0.000 0.000 0.276 90 T C -2.664 172.037 174.700 0.001 0.000 1.003 90 T CA -1.479 60.622 62.100 0.001 0.000 0.916 90 T CB -0.719 68.149 68.868 0.001 0.000 1.134 90 T HN 0.294 nan 8.240 nan 0.000 0.530 91 P HA -0.170 nan 4.420 nan 0.000 0.252 91 P C -0.531 176.770 177.300 0.002 0.000 1.084 91 P CA 1.307 64.408 63.100 0.002 0.000 0.762 91 P CB -0.371 31.330 31.700 0.002 0.000 0.657 92 N N 1.504 120.205 118.700 0.002 0.000 2.933 92 N HA -0.115 4.625 4.740 0.000 0.000 0.269 92 N C 0.236 175.746 175.510 0.001 0.000 1.154 92 N CA 0.458 53.509 53.050 0.002 0.000 0.662 92 N CB -0.568 37.920 38.487 0.002 0.000 1.049 92 N HN 0.590 nan 8.380 nan 0.000 0.549 93 K N -0.081 120.320 120.400 0.001 0.000 2.400 93 K HA 0.373 4.693 4.320 0.000 0.000 0.155 93 K C 0.198 176.798 176.600 0.000 0.000 1.954 93 K CA 0.717 57.005 56.287 0.001 0.000 1.203 93 K CB 0.553 33.054 32.500 0.001 0.000 2.000 93 K HN 0.399 nan 8.250 nan 0.000 0.532 94 A N 0.398 123.219 122.820 0.000 0.000 1.845 94 A HA 0.380 4.700 4.320 0.000 0.000 0.142 94 A C -0.581 177.003 177.584 -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 0.388 120.788 120.400 0.000 0.000 2.744 95 K HA 0.230 4.550 4.320 0.000 0.000 0.165 95 K C -0.218 176.383 176.600 0.001 0.000 1.171 95 K CA 0.757 57.045 56.287 0.000 0.000 1.150 95 K CB 0.581 33.080 32.500 -0.001 0.000 0.862 95 K HN 0.894 nan 8.250 nan 0.000 0.460 96 V N -0.423 119.493 119.914 0.002 0.000 2.872 96 V HA 0.670 4.790 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 0.431 62.733 62.300 0.002 0.000 1.148 96 V CB 0.336 32.160 31.823 0.002 0.000 0.954 96 V HN 0.495 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 0.104 4.064 3.960 0.000 0.000 0.686 97 G HA3 0.104 4.064 3.960 0.000 0.000 0.686 97 G C -0.976 173.929 174.900 0.008 0.000 1.068 97 G CA 0.044 45.147 45.100 0.005 0.000 0.806 97 G HN 1.429 nan 8.290 nan 0.000 0.568 98 K N 1.003 121.408 120.400 0.010 0.000 2.568 98 K HA 0.758 5.078 4.320 0.000 0.000 0.273 98 K C 0.155 176.765 176.600 0.017 0.000 0.951 98 K CA -0.773 55.523 56.287 0.016 0.000 0.854 98 K CB 1.471 33.983 32.500 0.019 0.000 1.424 98 K HN 0.332 nan 8.250 nan 0.000 0.427 99 L N 0.859 122.097 121.223 0.024 0.000 2.864 99 L HA 0.529 4.869 4.340 0.000 0.000 0.177 99 L C 0.014 176.904 176.870 0.033 0.000 1.341 99 L CA 0.146 54.998 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 -2.325 116.408 118.700 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 52.612 53.050 0.089 0.000 0.958 100 N CB 0.215 38.733 38.487 0.052 0.000 1.608 100 N HN 0.179 nan 8.380 nan 0.000 0.515 101 W N 3.513 124.808 121.300 -0.008 0.000 2.378 101 W HA 0.096 4.756 4.660 0.000 0.000 0.313 101 W C 1.560 178.075 176.519 -0.007 0.000 1.197 101 W CA 1.949 59.290 57.345 -0.007 0.000 1.304 101 W CB -0.325 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 -0.059 120.215 120.400 -0.209 0.000 2.269 102 D HA -0.162 4.478 4.640 0.000 0.000 0.208 102 D C 0.701 176.860 176.300 -0.235 0.000 0.963 102 D CA 0.815 54.557 54.000 -0.431 0.000 0.864 102 D CB -0.114 40.524 40.800 -0.271 0.000 0.936 102 D HN 0.157 nan 8.370 nan 0.000 0.505 103 Q N 0.272 120.004 119.800 -0.112 0.000 2.639 103 Q HA 0.106 4.446 4.340 0.000 0.000 0.301 103 Q C -0.498 175.460 176.000 -0.071 0.000 1.029 103 Q CA 0.071 55.828 55.803 -0.076 0.000 0.936 103 Q CB -0.283 28.434 28.738 -0.035 0.000 1.354 103 Q HN -0.064 nan 8.270 nan 0.000 0.417 104 V N 0.743 120.590 119.914 -0.112 0.000 3.047 104 V HA 0.108 4.228 4.120 0.000 0.000 0.374 104 V C -0.006 176.024 176.094 -0.107 0.000 1.399 104 V CA -0.140 62.110 62.300 -0.084 0.000 1.251 104 V CB 0.634 32.420 31.823 -0.062 0.000 1.228 104 V HN 0.442 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 1.434 178.261 176.870 -0.071 0.000 1.203 105 L CA 1.030 55.806 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 1.014 121.174 120.200 -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 0.058 29.733 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 0.275 4.445 4.170 0.000 0.000 0.336 107 I C 0.411 176.511 176.117 -0.029 0.000 1.497 107 I CA -0.029 61.247 61.300 -0.039 0.000 0.936 107 I CB 0.392 38.366 38.000 -0.044 0.000 1.671 107 I HN 0.166 nan 8.210 nan 0.000 0.535 108 A N 1.079 123.885 122.820 -0.025 0.000 2.400 108 A HA 0.041 4.361 4.320 0.000 0.000 0.202 108 A C 0.850 178.426 177.584 -0.015 0.000 2.711 108 A CA -0.231 51.796 52.037 -0.017 0.000 1.407 108 A CB -0.003 18.987 19.000 -0.018 0.000 0.690 108 A HN 0.048 nan 8.150 nan 0.000 0.481 109 K N 2.241 122.629 120.400 -0.020 0.000 3.006 109 K HA 0.463 4.783 4.320 0.000 0.000 0.262 109 K C -0.659 175.935 176.600 -0.009 0.000 1.289 109 K CA 0.822 57.099 56.287 -0.017 0.000 1.245 109 K CB -0.788 31.697 32.500 -0.025 0.000 1.614 109 K HN 0.177 nan 8.250 nan 0.000 0.322 110 T N 1.100 115.652 114.554 -0.003 0.000 3.824 110 T HA 0.223 4.573 4.350 0.000 0.000 0.232 110 T C -1.148 173.557 174.700 0.009 0.000 0.927 110 T CA -0.713 61.391 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 0.174 nan 8.240 nan 0.000 0.619 111 K N 1.822 122.226 120.400 0.007 0.000 2.761 111 K HA 0.541 4.861 4.320 0.000 0.000 0.257 111 K C -0.194 176.411 176.600 0.009 0.000 1.053 111 K CA -0.383 55.910 56.287 0.009 0.000 1.035 111 K CB 1.558 34.061 32.500 0.006 0.000 1.267 111 K HN 0.275 nan 8.250 nan 0.000 0.505 112 M N 1.727 121.334 119.600 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 0.278 32.884 32.600 0.009 0.000 1.701 112 M HN 0.237 nan 8.290 nan 0.000 0.636 113 P HA 0.073 nan 4.420 nan 0.000 0.224 113 P C 0.449 177.763 177.300 0.023 0.000 1.157 113 P CA 1.483 64.596 63.100 0.020 0.000 0.799 113 P CB 0.329 32.043 31.700 0.025 0.000 0.809 114 D N -1.292 119.123 120.400 0.024 0.000 2.716 114 D HA 0.005 4.645 4.640 0.000 0.000 0.273 114 D C 0.638 176.950 176.300 0.020 0.000 1.024 114 D CA -0.149 53.866 54.000 0.025 0.000 0.944 114 D CB -0.319 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 2.927 124.161 121.223 0.018 0.000 2.615 115 L HA 0.041 4.381 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 0.537 55.385 54.840 0.014 0.000 0.933 115 L CB 0.015 42.081 42.059 0.012 0.000 1.199 115 L HN 0.132 nan 8.230 nan 0.000 0.487 116 N N 3.885 122.593 118.700 0.012 0.000 2.609 116 N HA -0.083 4.657 4.740 0.000 0.000 0.190 116 N C 1.047 176.563 175.510 0.008 0.000 1.157 116 N CA 0.925 53.981 53.050 0.011 0.000 0.918 116 N CB 0.493 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 0.420 123.244 122.820 0.008 0.000 2.179 117 A HA 0.477 4.797 4.320 0.000 0.000 0.224 117 A C 1.131 178.718 177.584 0.006 0.000 1.759 117 A CA 0.764 52.805 52.037 0.006 0.000 0.688 117 A CB -0.847 18.156 19.000 0.005 0.000 1.342 117 A HN 0.186 nan 8.150 nan 0.000 0.543 118 G N -0.223 108.580 108.800 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 0.003 174.905 174.900 0.003 0.000 0.957 118 G CA 0.512 45.615 45.100 0.005 0.000 1.352 118 G HN 1.064 nan 8.290 nan 0.000 0.457 119 S N -1.122 114.579 115.700 0.002 0.000 2.843 119 S HA 0.672 5.142 4.470 0.000 0.000 0.301 119 S C -0.103 174.497 174.600 -0.000 0.000 1.206 119 S CA -0.104 58.097 58.200 0.001 0.000 0.875 119 S CB 1.729 64.930 63.200 0.002 0.000 1.248 119 S HN 1.579 nan 8.310 nan 0.000 0.555 120 V N 2.091 122.005 119.914 -0.001 0.000 2.530 120 V HA 0.372 4.492 4.120 0.000 0.000 0.282 120 V C -0.066 176.028 176.094 -0.001 0.000 1.048 120 V CA 0.351 62.650 62.300 -0.001 0.000 0.997 120 V CB 0.051 31.873 31.823 -0.001 0.000 0.987 120 V HN 0.895 nan 8.190 nan 0.000 0.477 121 E N 4.064 124.263 120.200 -0.001 0.000 2.389 121 E HA -0.278 4.072 4.350 0.000 0.000 0.243 121 E C 0.521 177.122 176.600 0.001 0.000 1.154 121 E CA 0.660 57.060 56.400 0.000 0.000 0.723 121 E CB -1.462 28.238 29.700 0.001 0.000 1.261 121 E HN 1.141 nan 8.360 nan 0.000 0.390 122 A N -1.055 121.766 122.820 0.001 0.000 2.260 122 A HA 0.484 4.804 4.320 0.000 0.000 0.153 122 A C 1.167 178.752 177.584 0.002 0.000 1.906 122 A CA 0.418 52.456 52.037 0.002 0.000 1.444 122 A CB 0.297 19.298 19.000 0.002 0.000 1.615 122 A HN 0.495 nan 8.150 nan 0.000 0.356 123 A N -0.251 122.569 122.820 0.000 0.000 2.532 123 A HA 0.712 5.032 4.320 0.000 0.000 0.273 123 A C 0.918 178.501 177.584 -0.001 0.000 1.342 123 A CA 1.052 53.089 52.037 0.001 0.000 0.929 123 A CB -0.703 18.297 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 0.866 178.449 177.584 -0.001 0.000 1.079 124 A CA 0.322 52.357 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 -0.977 117.723 118.700 0.001 0.000 2.387 125 N HA -0.073 4.667 4.740 0.000 0.000 0.176 125 N C 1.378 176.889 175.510 0.003 0.000 1.022 125 N CA 1.233 54.284 53.050 0.002 0.000 0.883 125 N CB -0.217 38.272 38.487 0.003 0.000 1.019 125 N HN 0.073 nan 8.380 nan 0.000 0.435 126 T N 1.119 115.675 114.554 0.003 0.000 2.668 126 T HA -0.008 4.342 4.350 0.000 0.000 0.262 126 T C 0.958 175.660 174.700 0.003 0.000 1.045 126 T CA 0.717 62.819 62.100 0.004 0.000 1.152 126 T CB -0.110 68.761 68.868 0.005 0.000 0.864 126 T HN -0.008 nan 8.240 nan 0.000 0.419 127 V N 1.855 121.770 119.914 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 -0.121 62.179 62.300 0.000 0.000 0.909 127 V CB 0.006 31.829 31.823 0.000 0.000 1.090 127 V HN 0.534 nan 8.190 nan 0.000 0.486 128 A N 3.643 126.463 122.820 -0.001 0.000 2.474 128 A HA 0.688 5.008 4.320 0.000 0.000 0.249 128 A C 0.489 178.073 177.584 0.001 0.000 0.891 128 A CA 0.324 52.360 52.037 -0.000 0.000 1.135 128 A CB 0.365 19.366 19.000 0.002 0.000 1.191 128 A HN 1.113 nan 8.150 nan 0.000 0.471 129 G N -1.182 107.618 108.800 -0.000 0.000 2.139 129 G HA2 0.473 4.433 3.960 0.000 0.000 0.315 129 G HA3 0.473 4.433 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 1.003 115.555 114.554 -0.003 0.000 3.168 130 T HA 0.285 4.635 4.350 0.000 0.000 0.261 130 T C 1.824 176.521 174.700 -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 69.383 68.868 -0.011 0.000 1.229 130 T HN 1.102 nan 8.240 nan 0.000 0.504 131 A N 1.217 124.033 122.820 -0.006 0.000 2.507 131 A HA 0.374 4.694 4.320 0.000 0.000 0.270 131 A C 1.772 179.355 177.584 -0.001 0.000 1.318 131 A CA -0.187 51.847 52.037 -0.005 0.000 0.924 131 A CB -0.380 18.616 19.000 -0.007 0.000 1.061 131 A HN 0.231 nan 8.150 nan 0.000 0.516 132 R N -0.517 119.983 120.500 0.000 0.000 2.096 132 R HA -0.108 4.232 4.340 0.000 0.000 0.235 132 R C 2.297 178.598 176.300 0.002 0.000 1.127 132 R CA 1.488 57.589 56.100 0.002 0.000 0.968 132 R CB -0.100 30.202 30.300 0.003 0.000 0.861 132 R HN 0.518 nan 8.270 nan 0.000 0.440 133 S N -0.084 115.617 115.700 0.001 0.000 2.442 133 S HA -0.129 4.341 4.470 0.000 0.000 0.236 133 S C 1.563 176.164 174.600 0.001 0.000 1.007 133 S CA 1.113 59.314 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 0.822 120.423 119.600 0.001 0.000 2.541 134 M HA 0.314 4.794 4.480 0.000 0.000 0.252 134 M C 1.071 177.373 176.300 0.002 0.000 1.125 134 M CA 0.419 55.720 55.300 0.001 0.000 1.091 134 M CB -0.534 32.066 32.600 0.000 0.000 1.420 134 M HN 0.286 nan 8.290 nan 0.000 0.486 135 G N 1.765 110.566 108.800 0.003 0.000 2.296 135 G HA2 -0.018 3.942 3.960 0.000 0.000 0.263 135 G HA3 -0.018 3.942 3.960 0.000 0.000 0.263 135 G C -0.119 174.784 174.900 0.005 0.000 0.887 135 G CA 0.316 45.418 45.100 0.004 0.000 1.318 135 G HN 0.692 nan 8.290 nan 0.000 0.403 136 V N -1.560 118.358 119.914 0.006 0.000 3.105 136 V HA 0.981 5.101 4.120 0.000 0.000 0.311 136 V C 0.302 176.402 176.094 0.011 0.000 1.282 136 V CA -0.483 61.822 62.300 0.008 0.000 1.065 136 V CB 1.799 33.627 31.823 0.009 0.000 1.136 136 V HN 0.666 nan 8.190 nan 0.000 0.469 137 T N 0.661 115.224 114.554 0.015 0.000 2.771 137 T HA 0.487 4.837 4.350 0.000 0.000 0.281 137 T C 1.141 175.860 174.700 0.031 0.000 0.982 137 T CA -0.044 62.068 62.100 0.019 0.000 0.978 137 T CB 1.390 70.267 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 1.281 177.422 176.094 0.079 0.000 1.061 138 V CA 2.191 64.519 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 -0.148 120.105 120.200 0.088 0.000 2.414 139 E HA -0.066 4.284 4.350 0.000 0.000 0.173 139 E C 0.308 177.071 176.600 0.271 0.000 1.551 139 E CA 1.368 57.853 56.400 0.140 0.000 0.661 139 E CB -1.264 28.511 29.700 0.124 0.000 1.108 139 E HN 0.998 nan 8.360 nan 0.000 0.365 140 G N 0.721 109.663 108.800 0.236 0.000 3.532 140 G HA2 0.258 4.218 3.960 0.000 0.000 0.196 140 G HA3 0.258 4.218 3.960 0.000 0.000 0.196 140 G C 0.955 175.920 174.900 0.108 0.000 2.074 140 G CA 0.530 45.773 45.100 0.239 0.000 1.323 140 G HN 1.745 nan 8.290 nan 0.000 0.439 141 G N 1.669 110.506 108.800 0.061 0.000 2.675 141 G HA2 0.204 4.164 3.960 0.000 0.000 0.196 141 G HA3 0.204 4.164 3.960 0.000 0.000 0.196 141 G C -1.155 173.750 174.900 0.009 0.000 0.679 141 G CA 0.285 45.404 45.100 0.031 0.000 0.886 141 G HN 1.079 nan 8.290 nan 0.000 0.320 142 P HA -0.177 nan 4.420 nan 0.000 0.039 142 P C 0.680 177.965 177.300 -0.024 0.000 0.533 142 P CA 0.944 64.028 63.100 -0.026 0.000 1.039 142 P CB -0.207 31.482 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