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 2dxq_1_B DATA FIRST_RESID 6 DATA SEQUENCE ISLRAAGPGD LPGLLELYQV LNPSDPELTT QEAGAVFAAX LAQPGLTIFV DATA SEQUENCE ATENGKPVAT ATLLIVPNLT RAARPYAFIE NVVTLEARRG RGYGRTVVRH DATA SEQUENCE AIETAFGANC YKVXLLTGRH DPAVHAFYES CGFVQNKTGF QIRQ 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.157 176.117 0.066 0.000 1.063 6 I CA 0.000 61.362 61.300 0.104 0.000 1.566 6 I CB 0.000 38.122 38.000 0.203 0.000 1.214 7 S N 6.330 122.057 115.700 0.044 0.000 2.537 7 S HA 0.913 5.383 4.470 0.000 0.000 0.301 7 S C -0.698 173.892 174.600 -0.017 0.000 1.092 7 S CA -0.817 57.388 58.200 0.008 0.000 1.048 7 S CB 2.537 65.742 63.200 0.008 0.000 1.053 7 S HN 0.462 nan 8.310 nan 0.000 0.501 8 L N 2.927 124.103 121.223 -0.078 0.000 2.313 8 L HA 0.737 5.077 4.340 0.000 0.000 0.283 8 L C 0.157 176.982 176.870 -0.074 0.000 1.013 8 L CA -0.630 54.116 54.840 -0.155 0.000 0.816 8 L CB 1.446 43.208 42.059 -0.495 0.000 1.236 8 L HN 0.949 nan 8.230 nan 0.000 0.419 9 R N 2.513 123.052 120.500 0.065 0.000 2.734 9 R HA 0.852 5.192 4.340 0.000 0.000 0.271 9 R C -1.222 175.230 176.300 0.253 0.000 1.021 9 R CA -0.977 55.221 56.100 0.163 0.000 0.893 9 R CB 1.337 31.690 30.300 0.089 0.000 1.244 9 R HN 0.475 nan 8.270 nan 0.000 0.464 10 A N 1.185 124.116 122.820 0.186 0.000 2.462 10 A HA 0.557 4.877 4.320 0.000 0.000 0.243 10 A C 0.464 178.065 177.584 0.028 0.000 1.076 10 A CA 0.087 52.124 52.037 0.001 0.000 0.773 10 A CB 0.055 19.012 19.000 -0.072 0.000 1.010 10 A HN 0.893 nan 8.150 nan 0.000 0.493 11 A N 1.362 124.194 122.820 0.020 0.000 2.466 11 A HA 0.574 4.895 4.320 0.000 0.000 0.238 11 A C 0.763 178.406 177.584 0.098 0.000 1.074 11 A CA 0.508 52.602 52.037 0.095 0.000 0.774 11 A CB -0.031 19.074 19.000 0.175 0.000 1.015 11 A HN 1.943 nan 8.150 nan 0.000 0.498 12 G N -0.335 108.556 108.800 0.153 0.000 2.733 12 G HA2 0.554 4.514 3.960 0.000 0.000 0.288 12 G HA3 0.554 4.514 3.960 0.000 0.000 0.288 12 G C -2.282 172.750 174.900 0.220 0.000 1.373 12 G CA -0.982 44.179 45.100 0.102 0.000 0.895 12 G HN 0.326 nan 8.290 nan 0.000 0.479 13 P HA -0.158 nan 4.420 nan 0.000 0.218 13 P C 1.978 179.448 177.300 0.283 0.000 1.154 13 P CA 2.156 65.371 63.100 0.192 0.000 0.872 13 P CB 0.145 31.880 31.700 0.058 0.000 0.790 14 G N -1.011 107.881 108.800 0.153 0.000 2.509 14 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 14 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 14 G C 1.014 175.944 174.900 0.050 0.000 1.124 14 G CA 0.454 45.607 45.100 0.087 0.000 0.776 14 G HN 0.223 nan 8.290 nan 0.000 0.547 15 D N 0.029 120.474 120.400 0.075 0.000 2.349 15 D HA -0.002 4.638 4.640 0.000 0.000 0.224 15 D C 2.234 178.389 176.300 -0.241 0.000 1.029 15 D CA -0.148 53.826 54.000 -0.043 0.000 0.879 15 D CB 0.339 41.150 40.800 0.018 0.000 0.906 15 D HN 0.197 nan 8.370 nan 0.000 0.528 16 L N 1.655 122.671 121.223 -0.344 0.000 2.013 16 L HA -0.113 4.227 4.340 0.000 0.000 0.212 16 L C -0.863 175.814 176.870 -0.323 0.000 1.073 16 L CA 2.178 56.671 54.840 -0.579 0.000 0.753 16 L CB -1.379 40.409 42.059 -0.451 0.000 0.890 16 L HN -0.029 nan 8.230 nan 0.000 0.432 17 P HA -0.081 nan 4.420 nan 0.000 0.216 17 P C 1.637 178.841 177.300 -0.160 0.000 1.153 17 P CA 1.727 64.743 63.100 -0.140 0.000 0.848 17 P CB -0.378 31.269 31.700 -0.089 0.000 0.787 18 G N -0.231 108.468 108.800 -0.169 0.000 2.418 18 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 18 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 18 G C 1.535 176.283 174.900 -0.253 0.000 1.158 18 G CA 0.465 45.460 45.100 -0.175 0.000 0.771 18 G HN 0.211 nan 8.290 nan 0.000 0.545 19 L N -0.185 120.836 121.223 -0.337 0.000 2.056 19 L HA 0.015 4.355 4.340 0.000 0.000 0.207 19 L C 2.905 179.453 176.870 -0.536 0.000 1.078 19 L CA 0.524 55.041 54.840 -0.537 0.000 0.749 19 L CB -0.337 41.391 42.059 -0.550 0.000 0.901 19 L HN 0.187 nan 8.230 nan 0.000 0.433 20 L N -0.371 120.677 121.223 -0.291 0.000 2.079 20 L HA -0.252 4.088 4.340 0.000 0.000 0.210 20 L C 2.618 179.428 176.870 -0.101 0.000 1.081 20 L CA 1.398 56.163 54.840 -0.124 0.000 0.752 20 L CB -0.462 41.543 42.059 -0.089 0.000 0.896 20 L HN 0.348 nan 8.230 nan 0.000 0.433 21 E N 0.583 120.701 120.200 -0.136 0.000 2.051 21 E HA -0.239 4.111 4.350 0.000 0.000 0.192 21 E C 2.365 178.902 176.600 -0.105 0.000 0.991 21 E CA 1.183 57.522 56.400 -0.101 0.000 0.799 21 E CB -0.072 29.567 29.700 -0.102 0.000 0.748 21 E HN 0.417 nan 8.360 nan 0.000 0.449 22 L N 0.031 121.142 121.223 -0.187 0.000 2.012 22 L HA -0.218 4.122 4.340 0.000 0.000 0.210 22 L C 2.484 179.315 176.870 -0.064 0.000 1.073 22 L CA 1.222 55.953 54.840 -0.181 0.000 0.748 22 L CB -0.471 41.403 42.059 -0.308 0.000 0.891 22 L HN 0.270 nan 8.230 nan 0.000 0.431 23 Y N -0.664 119.608 120.300 -0.047 0.000 2.352 23 Y HA -0.235 4.315 4.550 0.000 0.000 0.292 23 Y C 2.674 178.554 175.900 -0.034 0.000 1.136 23 Y CA 0.834 58.912 58.100 -0.037 0.000 1.227 23 Y CB -0.689 37.747 38.460 -0.040 0.000 0.991 23 Y HN 0.217 nan 8.280 nan 0.000 0.545 24 Q N 0.090 119.949 119.800 0.098 0.000 2.167 24 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 24 Q C 2.211 178.226 176.000 0.027 0.000 0.970 24 Q CA 1.240 57.070 55.803 0.044 0.000 0.855 24 Q CB -0.368 28.378 28.738 0.012 0.000 0.911 24 Q HN 0.306 nan 8.270 nan 0.000 0.438 25 V N 0.321 120.245 119.914 0.017 0.000 2.358 25 V HA -0.212 3.908 4.120 0.000 0.000 0.246 25 V C 2.147 178.251 176.094 0.018 0.000 1.047 25 V CA 1.505 63.808 62.300 0.004 0.000 1.035 25 V CB -0.674 31.140 31.823 -0.015 0.000 0.658 25 V HN 0.390 nan 8.190 nan 0.000 0.452 26 L N 0.566 121.818 121.223 0.049 0.000 2.017 26 L HA -0.039 4.301 4.340 0.000 0.000 0.208 26 L C 0.848 177.737 176.870 0.032 0.000 1.073 26 L CA 1.938 56.810 54.840 0.054 0.000 0.745 26 L CB -0.394 41.735 42.059 0.116 0.000 0.894 26 L HN 0.385 nan 8.230 nan 0.000 0.432 27 N N 0.071 118.792 118.700 0.035 0.000 2.804 27 N HA 0.271 5.012 4.740 0.000 0.000 0.251 27 N C -2.120 173.397 175.510 0.012 0.000 1.250 27 N CA -1.324 51.735 53.050 0.014 0.000 0.820 27 N CB 0.962 39.451 38.487 0.003 0.000 1.156 27 N HN 0.174 nan 8.380 nan 0.000 0.512 28 P HA -0.067 nan 4.420 nan 0.000 0.221 28 P C 0.838 178.139 177.300 0.001 0.000 1.145 28 P CA 1.024 64.126 63.100 0.003 0.000 0.795 28 P CB 0.499 32.199 31.700 -0.001 0.000 0.775 29 S N -0.981 114.718 115.700 -0.001 0.000 2.496 29 S HA -0.003 4.467 4.470 0.000 0.000 0.224 29 S C 0.684 175.282 174.600 -0.003 0.000 0.996 29 S CA 0.226 58.425 58.200 -0.002 0.000 0.927 29 S CB -0.645 62.553 63.200 -0.004 0.000 0.774 29 S HN 0.195 nan 8.310 nan 0.000 0.524 30 D N 3.340 123.739 120.400 -0.001 0.000 2.455 30 D HA 0.151 4.791 4.640 0.000 0.000 0.241 30 D C -2.210 174.090 176.300 0.000 0.000 1.138 30 D CA -1.271 52.727 54.000 -0.002 0.000 0.877 30 D CB 0.360 41.160 40.800 0.000 0.000 1.187 30 D HN 0.148 nan 8.370 nan 0.000 0.451 31 P HA 0.021 nan 4.420 nan 0.000 0.268 31 P C -0.023 177.278 177.300 0.002 0.000 1.205 31 P CA -0.197 62.903 63.100 -0.001 0.000 0.771 31 P CB 0.655 32.354 31.700 -0.002 0.000 0.858 32 E N 2.671 122.871 120.200 0.001 0.000 2.418 32 E HA 0.187 4.537 4.350 0.000 0.000 0.261 32 E C -0.941 175.660 176.600 0.002 0.000 1.070 32 E CA 0.279 56.680 56.400 0.001 0.000 0.931 32 E CB 0.082 29.780 29.700 -0.003 0.000 0.954 32 E HN 0.331 nan 8.360 nan 0.000 0.439 33 L N 3.359 124.583 121.223 0.002 0.000 2.410 33 L HA 0.396 4.736 4.340 0.000 0.000 0.270 33 L C 0.273 177.140 176.870 -0.005 0.000 0.983 33 L CA -1.040 53.801 54.840 0.002 0.000 0.822 33 L CB 1.940 44.005 42.059 0.010 0.000 1.285 33 L HN 0.735 nan 8.230 nan 0.000 0.409 34 T N -2.346 112.206 114.554 -0.002 0.000 2.732 34 T HA 0.199 4.549 4.350 0.000 0.000 0.287 34 T C 0.485 175.187 174.700 0.003 0.000 0.993 34 T CA -0.151 61.947 62.100 -0.004 0.000 0.966 34 T CB 0.713 69.581 68.868 0.001 0.000 1.047 34 T HN 0.709 nan 8.240 nan 0.000 0.527 35 T N 0.738 115.298 114.554 0.010 0.000 3.433 35 T HA -0.154 4.196 4.350 0.000 0.000 0.412 35 T C -0.411 174.298 174.700 0.015 0.000 0.768 35 T CA 0.906 63.015 62.100 0.015 0.000 2.077 35 T CB -2.183 66.686 68.868 0.002 0.000 1.700 35 T HN 0.890 nan 8.240 nan 0.000 0.666 36 Q N 0.383 120.195 119.800 0.020 0.000 2.421 36 Q HA 0.756 5.096 4.340 0.000 0.000 0.280 36 Q C 0.013 176.024 176.000 0.020 0.000 1.085 36 Q CA -1.455 54.364 55.803 0.027 0.000 0.807 36 Q CB 2.287 31.049 28.738 0.040 0.000 1.405 36 Q HN 0.270 nan 8.270 nan 0.000 0.419 37 E N -0.177 120.034 120.200 0.019 0.000 3.545 37 E HA -0.348 4.002 4.350 0.000 0.000 0.217 37 E C 0.298 176.917 176.600 0.033 0.000 1.410 37 E CA 1.054 57.468 56.400 0.023 0.000 2.126 37 E CB -1.617 28.096 29.700 0.020 0.000 2.100 37 E HN 1.285 nan 8.360 nan 0.000 0.518 38 A N -2.094 120.753 122.820 0.046 0.000 2.826 38 A HA -0.176 4.144 4.320 0.000 0.000 0.216 38 A C 1.676 179.323 177.584 0.104 0.000 0.684 38 A CA 2.027 54.099 52.037 0.059 0.000 1.579 38 A CB -2.237 16.786 19.000 0.037 0.000 1.169 38 A HN 1.515 nan 8.150 nan 0.000 0.672 39 G N -0.566 108.295 108.800 0.101 0.000 2.443 39 G HA2 0.259 4.219 3.960 0.000 0.000 0.219 39 G HA3 0.259 4.219 3.960 0.000 0.000 0.219 39 G C 1.702 176.680 174.900 0.129 0.000 1.131 39 G CA 2.291 47.482 45.100 0.152 0.000 0.775 39 G HN 1.804 nan 8.290 nan 0.000 0.547 40 A N 0.284 123.152 122.820 0.080 0.000 1.877 40 A HA 0.079 4.399 4.320 0.000 0.000 0.216 40 A C 2.581 180.198 177.584 0.056 0.000 1.186 40 A CA 1.802 53.870 52.037 0.050 0.000 0.620 40 A CB -0.588 18.432 19.000 0.033 0.000 0.822 40 A HN 0.231 nan 8.150 nan 0.000 0.443 41 V N -1.186 118.777 119.914 0.081 0.000 2.379 41 V HA -0.182 3.938 4.120 0.000 0.000 0.245 41 V C 2.273 178.451 176.094 0.140 0.000 1.044 41 V CA 1.889 64.240 62.300 0.085 0.000 1.036 41 V CB -0.969 30.900 31.823 0.077 0.000 0.664 41 V HN 0.597 nan 8.190 nan 0.000 0.453 42 F N 1.922 121.882 119.950 0.016 0.000 2.126 42 F HA -0.208 4.319 4.527 0.001 0.000 0.299 42 F C 2.299 178.105 175.800 0.009 0.000 1.096 42 F CA 1.291 59.304 58.000 0.022 0.000 1.255 42 F CB -0.873 38.143 39.000 0.027 0.000 0.997 42 F HN 0.088 nan 8.300 nan 0.000 0.479 43 A N 0.814 123.573 122.820 -0.101 0.000 1.908 43 A HA 0.083 4.403 4.320 0.000 0.000 0.218 43 A C 1.895 179.395 177.584 -0.140 0.000 1.181 43 A CA 1.241 53.166 52.037 -0.187 0.000 0.627 43 A CB -1.629 17.324 19.000 -0.078 0.000 0.818 43 A HN 0.527 nan 8.150 nan 0.000 0.445 47 A N -0.018 122.726 122.820 -0.127 0.000 2.119 47 A HA -0.033 4.287 4.320 0.000 0.000 0.216 47 A C 1.106 178.654 177.584 -0.059 0.000 1.152 47 A CA 0.631 52.617 52.037 -0.084 0.000 0.708 47 A CB -0.227 18.729 19.000 -0.073 0.000 0.805 47 A HN 0.338 nan 8.150 nan 0.000 0.460 48 Q N 1.398 121.165 119.800 -0.054 0.000 2.262 48 Q HA 0.264 4.604 4.340 0.000 0.000 0.272 48 Q C -2.625 173.355 176.000 -0.034 0.000 1.076 48 Q CA -1.813 53.968 55.803 -0.036 0.000 0.905 48 Q CB 0.109 28.831 28.738 -0.026 0.000 1.182 48 Q HN 0.187 nan 8.270 nan 0.000 0.390 49 P HA 0.127 nan 4.420 nan 0.000 0.268 49 P C 0.367 177.654 177.300 -0.021 0.000 1.204 49 P CA 0.952 64.037 63.100 -0.024 0.000 0.768 49 P CB 0.833 32.522 31.700 -0.019 0.000 0.842 50 G N 2.107 110.894 108.800 -0.022 0.000 2.205 50 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 50 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 50 G C -0.109 174.783 174.900 -0.013 0.000 0.980 50 G CA 0.004 45.093 45.100 -0.017 0.000 0.632 50 G HN 0.593 nan 8.290 nan 0.000 0.533 51 L N 1.829 123.038 121.223 -0.023 0.000 2.289 51 L HA 0.747 5.087 4.340 0.000 0.000 0.285 51 L C -0.429 176.394 176.870 -0.078 0.000 1.049 51 L CA -0.312 54.513 54.840 -0.025 0.000 0.804 51 L CB 1.570 43.620 42.059 -0.014 0.000 1.195 51 L HN 0.080 nan 8.230 nan 0.000 0.428 52 T N 5.897 120.373 114.554 -0.129 0.000 2.879 52 T HA 0.486 4.836 4.350 0.000 0.000 0.290 52 T C -0.290 174.216 174.700 -0.324 0.000 0.993 52 T CA -0.295 61.609 62.100 -0.327 0.000 0.975 52 T CB 1.330 69.804 68.868 -0.657 0.000 0.981 52 T HN 0.379 nan 8.240 nan 0.000 0.439 53 I N 3.645 124.084 120.570 -0.220 0.000 2.301 53 I HA 0.344 4.514 4.170 0.000 0.000 0.292 53 I C -0.561 175.472 176.117 -0.140 0.000 1.046 53 I CA -0.515 60.751 61.300 -0.058 0.000 1.282 53 I CB 0.226 38.290 38.000 0.108 0.000 1.409 53 I HN 0.465 nan 8.210 nan 0.000 0.484 54 F N 6.185 126.213 119.950 0.131 0.000 2.385 54 F HA 0.487 5.014 4.527 0.000 0.000 0.336 54 F C 0.404 176.248 175.800 0.073 0.000 1.100 54 F CA -0.624 57.447 58.000 0.119 0.000 1.116 54 F CB 1.496 40.602 39.000 0.176 0.000 1.166 54 F HN 0.163 nan 8.300 nan 0.000 0.511 55 V N 0.157 120.213 119.914 0.236 0.000 2.735 55 V HA 0.936 5.056 4.120 0.000 0.000 0.310 55 V C -0.585 175.547 176.094 0.063 0.000 1.061 55 V CA -1.311 61.049 62.300 0.100 0.000 0.913 55 V CB 1.181 33.017 31.823 0.023 0.000 1.005 55 V HN 0.939 nan 8.190 nan 0.000 0.428 56 A N 3.052 125.879 122.820 0.012 0.000 2.290 56 A HA 0.850 5.170 4.320 0.000 0.000 0.310 56 A C 0.408 177.932 177.584 -0.100 0.000 1.202 56 A CA 0.060 52.085 52.037 -0.019 0.000 0.837 56 A CB 0.681 19.700 19.000 0.032 0.000 1.139 56 A HN 1.575 nan 8.150 nan 0.000 0.509 57 T N -0.165 114.348 114.554 -0.068 0.000 2.888 57 T HA 0.656 5.006 4.350 0.000 0.000 0.284 57 T C -0.603 174.050 174.700 -0.078 0.000 1.017 57 T CA -0.661 61.385 62.100 -0.089 0.000 1.022 57 T CB 1.652 70.494 68.868 -0.044 0.000 1.013 57 T HN 0.653 nan 8.240 nan 0.000 0.465 58 E N 1.810 121.946 120.200 -0.107 0.000 2.182 58 E HA 0.265 4.615 4.350 0.000 0.000 0.258 58 E C -0.555 176.029 176.600 -0.027 0.000 0.879 58 E CA -0.642 55.731 56.400 -0.045 0.000 0.754 58 E CB 0.270 29.918 29.700 -0.087 0.000 1.162 58 E HN 0.895 nan 8.360 nan 0.000 0.419 59 N N 3.533 122.233 118.700 -0.000 0.000 2.714 59 N HA -0.311 4.429 4.740 0.000 0.000 0.252 59 N C 0.680 176.181 175.510 -0.015 0.000 1.014 59 N CA 0.448 53.497 53.050 -0.003 0.000 0.735 59 N CB -0.862 37.626 38.487 0.001 0.000 0.924 59 N HN 0.931 nan 8.380 nan 0.000 0.540 60 G N -0.537 108.252 108.800 -0.018 0.000 2.336 60 G HA2 -0.396 3.565 3.960 0.000 0.000 0.233 60 G HA3 -0.396 3.565 3.960 0.000 0.000 0.233 60 G C 0.085 174.962 174.900 -0.038 0.000 1.053 60 G CA 0.549 45.636 45.100 -0.022 0.000 0.625 60 G HN 0.581 nan 8.290 nan 0.000 0.511 61 K N 2.110 122.478 120.400 -0.055 0.000 2.258 61 K HA 0.513 4.833 4.320 0.000 0.000 0.284 61 K C -2.573 173.963 176.600 -0.107 0.000 1.051 61 K CA -1.979 54.262 56.287 -0.076 0.000 0.923 61 K CB 1.185 33.639 32.500 -0.076 0.000 1.046 61 K HN 0.042 nan 8.250 nan 0.000 0.474 62 P HA -0.063 nan 4.420 nan 0.000 0.271 62 P C 0.139 177.336 177.300 -0.172 0.000 1.233 62 P CA -0.199 62.822 63.100 -0.132 0.000 0.764 62 P CB 0.822 32.446 31.700 -0.127 0.000 0.825 63 V N 0.929 120.703 119.914 -0.234 0.000 3.556 63 V HA 0.720 4.840 4.120 0.000 0.000 0.287 63 V C 0.357 176.307 176.094 -0.240 0.000 1.422 63 V CA 0.325 62.451 62.300 -0.290 0.000 1.038 63 V CB -0.289 31.234 31.823 -0.500 0.000 0.850 63 V HN 0.491 nan 8.190 nan 0.000 0.437 64 A N -0.657 122.058 122.820 -0.175 0.000 2.604 64 A HA 0.818 5.138 4.320 0.000 0.000 0.295 64 A C -0.613 176.962 177.584 -0.015 0.000 1.067 64 A CA 0.206 52.202 52.037 -0.069 0.000 0.683 64 A CB 1.775 20.772 19.000 -0.005 0.000 1.281 64 A HN 0.402 nan 8.150 nan 0.000 0.407 65 T N -0.641 113.937 114.554 0.041 0.000 2.889 65 T HA 0.808 5.158 4.350 0.000 0.000 0.315 65 T C -1.370 173.442 174.700 0.186 0.000 1.291 65 T CA 0.385 62.544 62.100 0.099 0.000 1.028 65 T CB 1.473 70.349 68.868 0.014 0.000 1.235 65 T HN 2.379 nan 8.240 nan 0.000 0.491 66 A N 2.102 125.077 122.820 0.260 0.000 2.547 66 A HA 0.727 5.047 4.320 0.000 0.000 0.297 66 A C -0.525 177.250 177.584 0.320 0.000 1.056 66 A CA -0.678 51.534 52.037 0.291 0.000 0.688 66 A CB 1.828 21.014 19.000 0.311 0.000 1.282 66 A HN 0.732 nan 8.150 nan 0.000 0.400 67 T N 2.083 116.792 114.554 0.259 0.000 2.767 67 T HA 0.515 4.865 4.350 0.000 0.000 0.284 67 T C -0.601 174.226 174.700 0.211 0.000 0.973 67 T CA -0.121 62.101 62.100 0.204 0.000 0.996 67 T CB 0.825 69.783 68.868 0.151 0.000 0.927 67 T HN 0.621 nan 8.240 nan 0.000 0.456 68 L N 4.967 126.312 121.223 0.203 0.000 2.295 68 L HA 0.612 4.952 4.340 0.000 0.000 0.285 68 L C -1.290 175.655 176.870 0.124 0.000 1.035 68 L CA -0.486 54.477 54.840 0.205 0.000 0.806 68 L CB 0.668 42.916 42.059 0.315 0.000 1.214 68 L HN 0.577 nan 8.230 nan 0.000 0.426 69 L N 6.850 128.159 121.223 0.143 0.000 2.316 69 L HA 0.515 4.855 4.340 0.000 0.000 0.280 69 L C -0.601 176.318 176.870 0.082 0.000 1.006 69 L CA -0.379 54.533 54.840 0.120 0.000 0.836 69 L CB 1.397 43.569 42.059 0.188 0.000 1.221 69 L HN 0.533 nan 8.230 nan 0.000 0.418 70 I N 3.893 124.473 120.570 0.017 0.000 2.336 70 I HA 0.395 4.565 4.170 0.000 0.000 0.292 70 I C -0.398 175.651 176.117 -0.113 0.000 0.991 70 I CA -0.739 60.530 61.300 -0.052 0.000 1.227 70 I CB 1.961 39.945 38.000 -0.026 0.000 1.366 70 I HN 0.237 nan 8.210 nan 0.000 0.466 71 V N 7.905 127.649 119.914 -0.283 0.000 2.448 71 V HA 0.392 4.512 4.120 0.000 0.000 0.295 71 V C -2.147 173.720 176.094 -0.377 0.000 1.025 71 V CA -1.801 60.278 62.300 -0.368 0.000 0.859 71 V CB 1.623 33.062 31.823 -0.639 0.000 0.988 71 V HN 0.585 nan 8.190 nan 0.000 0.431 72 P HA 0.298 nan 4.420 nan 0.000 0.272 72 P C -0.954 176.315 177.300 -0.052 0.000 1.223 72 P CA -0.165 62.881 63.100 -0.089 0.000 0.784 72 P CB 1.001 32.681 31.700 -0.034 0.000 0.923 73 N N 0.994 119.716 118.700 0.036 0.000 2.636 73 N HA 0.208 4.948 4.740 0.000 0.000 0.261 73 N C -0.231 175.357 175.510 0.131 0.000 1.195 73 N CA -0.553 52.587 53.050 0.151 0.000 0.902 73 N CB 0.654 39.328 38.487 0.312 0.000 1.627 73 N HN 0.133 nan 8.380 nan 0.000 0.491 74 L N 0.248 121.546 121.223 0.125 0.000 2.556 74 L HA 0.228 4.568 4.340 0.000 0.000 0.226 74 L C 0.999 177.904 176.870 0.058 0.000 1.089 74 L CA 0.309 55.194 54.840 0.076 0.000 0.864 74 L CB -0.141 41.952 42.059 0.057 0.000 1.067 74 L HN 0.754 nan 8.230 nan 0.000 0.477 75 T N -2.536 112.066 114.554 0.080 0.000 2.754 75 T HA 0.216 4.566 4.350 0.000 0.000 0.286 75 T C 0.653 175.318 174.700 -0.058 0.000 0.997 75 T CA -0.496 61.613 62.100 0.016 0.000 0.982 75 T CB 0.854 69.738 68.868 0.027 0.000 1.027 75 T HN 0.102 nan 8.240 nan 0.000 0.529 76 R N 0.287 120.685 120.500 -0.169 0.000 3.251 76 R HA -0.067 4.273 4.340 0.000 0.000 0.249 76 R C 0.983 177.180 176.300 -0.171 0.000 0.949 76 R CA 1.156 57.074 56.100 -0.303 0.000 0.645 76 R CB -2.451 27.361 30.300 -0.814 0.000 1.065 76 R HN 1.888 nan 8.270 nan 0.000 0.452 77 A N -1.406 121.360 122.820 -0.090 0.000 2.872 77 A HA 0.043 4.363 4.320 0.000 0.000 0.273 77 A C 1.310 178.885 177.584 -0.015 0.000 1.442 77 A CA 1.489 53.497 52.037 -0.047 0.000 0.801 77 A CB -1.981 16.988 19.000 -0.052 0.000 1.031 77 A HN 2.327 nan 8.150 nan 0.000 0.582 78 A N -2.407 120.416 122.820 0.004 0.000 2.832 78 A HA -0.217 4.103 4.320 0.000 0.000 0.280 78 A C 0.444 178.069 177.584 0.068 0.000 1.464 78 A CA 1.941 54.004 52.037 0.042 0.000 0.804 78 A CB -1.852 17.166 19.000 0.030 0.000 1.020 78 A HN 1.369 nan 8.150 nan 0.000 0.563 79 R N 0.220 120.774 120.500 0.091 0.000 2.441 79 R HA 0.448 4.788 4.340 0.000 0.000 0.284 79 R C -2.125 174.340 176.300 0.275 0.000 1.070 79 R CA -1.286 54.916 56.100 0.169 0.000 1.047 79 R CB 0.675 31.094 30.300 0.199 0.000 1.016 79 R HN 0.402 nan 8.270 nan 0.000 0.477 80 P HA 0.042 nan 4.420 nan 0.000 0.274 80 P C -1.458 175.902 177.300 0.100 0.000 1.256 80 P CA -0.026 63.117 63.100 0.071 0.000 0.795 80 P CB 0.504 32.193 31.700 -0.018 0.000 1.038 81 Y N -2.034 118.228 120.300 -0.063 0.000 2.634 81 Y HA 0.864 5.414 4.550 -0.000 0.000 0.340 81 Y C -1.206 174.557 175.900 -0.229 0.000 1.058 81 Y CA -1.664 56.267 58.100 -0.282 0.000 1.081 81 Y CB 0.784 38.950 38.460 -0.489 0.000 1.295 81 Y HN 0.597 nan 8.280 nan 0.000 0.487 82 A N 1.063 123.801 122.820 -0.136 0.000 2.498 82 A HA 0.827 5.147 4.320 0.000 0.000 0.298 82 A C -2.100 175.326 177.584 -0.264 0.000 1.075 82 A CA -0.762 51.188 52.037 -0.144 0.000 0.714 82 A CB 1.023 19.986 19.000 -0.060 0.000 1.299 82 A HN 0.618 nan 8.150 nan 0.000 0.407 83 F N 0.043 120.044 119.950 0.085 0.000 2.538 83 F HA 0.697 5.224 4.527 -0.000 0.000 0.325 83 F C 0.073 175.908 175.800 0.058 0.000 1.066 83 F CA -0.530 57.510 58.000 0.067 0.000 0.946 83 F CB 2.012 41.047 39.000 0.060 0.000 1.199 83 F HN 0.343 nan 8.300 nan 0.000 0.473 84 I N 2.044 122.760 120.570 0.245 0.000 2.433 84 I HA 0.396 4.566 4.170 0.000 0.000 0.292 84 I C -0.555 175.637 176.117 0.124 0.000 1.001 84 I CA -0.543 60.865 61.300 0.180 0.000 1.119 84 I CB 1.751 39.860 38.000 0.183 0.000 1.289 84 I HN 0.478 nan 8.210 nan 0.000 0.438 85 E N 4.251 124.527 120.200 0.126 0.000 2.416 85 E HA 0.360 4.710 4.350 0.000 0.000 0.273 85 E C -0.898 175.766 176.600 0.106 0.000 0.935 85 E CA -0.778 55.667 56.400 0.075 0.000 0.784 85 E CB 1.796 31.513 29.700 0.027 0.000 1.301 85 E HN 0.473 nan 8.360 nan 0.000 0.454 86 N N -0.049 118.693 118.700 0.070 0.000 2.696 86 N HA -0.144 4.597 4.740 0.000 0.000 0.256 86 N C -0.858 174.773 175.510 0.202 0.000 1.031 86 N CA 0.488 53.596 53.050 0.096 0.000 0.730 86 N CB -1.222 37.262 38.487 -0.005 0.000 0.894 86 N HN 0.118 nan 8.380 nan 0.000 0.544 87 V N 0.504 120.526 119.914 0.180 0.000 2.406 87 V HA 0.595 4.715 4.120 0.000 0.000 0.272 87 V C 0.654 176.812 176.094 0.107 0.000 1.043 87 V CA -0.486 61.925 62.300 0.186 0.000 0.915 87 V CB 1.793 33.771 31.823 0.259 0.000 0.988 87 V HN 0.168 nan 8.190 nan 0.000 0.466 88 V N 4.499 124.464 119.914 0.085 0.000 3.048 88 V HA 0.683 4.803 4.120 0.000 0.000 0.303 88 V C -0.518 175.571 176.094 -0.009 0.000 1.214 88 V CA -0.026 62.286 62.300 0.019 0.000 0.984 88 V CB 3.105 34.961 31.823 0.055 0.000 1.054 88 V HN 0.891 nan 8.190 nan 0.000 0.430 89 T N 6.325 120.854 114.554 -0.042 0.000 2.863 89 T HA 0.577 4.927 4.350 0.000 0.000 0.285 89 T C -0.380 174.293 174.700 -0.045 0.000 1.009 89 T CA -0.460 61.618 62.100 -0.036 0.000 0.989 89 T CB 1.471 70.336 68.868 -0.005 0.000 1.004 89 T HN 0.676 nan 8.240 nan 0.000 0.455 90 L N 2.933 124.119 121.223 -0.061 0.000 2.559 90 L HA 0.045 4.385 4.340 0.000 0.000 0.282 90 L C 2.199 179.053 176.870 -0.027 0.000 1.232 90 L CA -0.130 54.679 54.840 -0.053 0.000 0.885 90 L CB 0.401 42.417 42.059 -0.072 0.000 1.131 90 L HN 0.775 nan 8.230 nan 0.000 0.498 91 E N 3.070 123.256 120.200 -0.024 0.000 2.070 91 E HA -0.265 4.085 4.350 0.000 0.000 0.197 91 E C 1.836 178.435 176.600 -0.001 0.000 1.004 91 E CA 2.012 58.404 56.400 -0.015 0.000 0.805 91 E CB 0.164 29.854 29.700 -0.016 0.000 0.744 91 E HN 0.818 nan 8.360 nan 0.000 0.451 92 A N 0.735 123.554 122.820 -0.000 0.000 2.178 92 A HA -0.093 4.227 4.320 0.000 0.000 0.218 92 A C 1.887 179.494 177.584 0.038 0.000 1.157 92 A CA 0.888 52.932 52.037 0.012 0.000 0.689 92 A CB -0.170 18.832 19.000 0.004 0.000 0.787 92 A HN 0.066 nan 8.150 nan 0.000 0.465 93 R N -0.483 120.049 120.500 0.054 0.000 2.397 93 R HA 0.179 4.519 4.340 0.000 0.000 0.241 93 R C 0.002 176.403 176.300 0.169 0.000 0.914 93 R CA -0.093 56.093 56.100 0.142 0.000 1.071 93 R CB -0.008 30.370 30.300 0.132 0.000 1.116 93 R HN 0.480 nan 8.270 nan 0.000 0.524 94 R N 0.031 120.580 120.500 0.082 0.000 2.643 94 R HA 0.234 4.574 4.340 0.000 0.000 0.270 94 R C 0.905 177.233 176.300 0.046 0.000 1.061 94 R CA 0.961 57.095 56.100 0.057 0.000 1.107 94 R CB 0.272 30.575 30.300 0.005 0.000 0.999 94 R HN 0.288 nan 8.270 nan 0.000 0.460 95 G N 1.501 110.326 108.800 0.042 0.000 2.157 95 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 95 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 95 G C 0.668 175.566 174.900 -0.003 0.000 0.979 95 G CA 0.175 45.290 45.100 0.026 0.000 0.650 95 G HN 0.630 nan 8.290 nan 0.000 0.529 96 R N -0.236 120.247 120.500 -0.028 0.000 2.397 96 R HA 0.429 4.770 4.340 0.000 0.000 0.241 96 R C 1.950 178.106 176.300 -0.239 0.000 0.914 96 R CA 0.705 56.713 56.100 -0.154 0.000 1.071 96 R CB 0.422 30.584 30.300 -0.232 0.000 1.116 96 R HN 1.210 nan 8.270 nan 0.000 0.524 97 G N 0.286 109.031 108.800 -0.091 0.000 2.176 97 G HA2 -0.341 3.619 3.960 0.000 0.000 0.253 97 G HA3 -0.341 3.619 3.960 0.000 0.000 0.253 97 G C 0.431 175.332 174.900 0.001 0.000 0.979 97 G CA 0.136 45.210 45.100 -0.043 0.000 0.641 97 G HN 0.276 nan 8.290 nan 0.000 0.530 98 Y N 0.703 121.038 120.300 0.058 0.000 2.128 98 Y HA 0.032 4.582 4.550 0.000 0.000 0.284 98 Y C 2.987 178.940 175.900 0.087 0.000 1.154 98 Y CA 2.347 60.477 58.100 0.049 0.000 1.149 98 Y CB -0.825 37.650 38.460 0.025 0.000 0.976 98 Y HN 0.271 nan 8.280 nan 0.000 0.505 99 G N -0.664 108.307 108.800 0.285 0.000 2.421 99 G HA2 -0.286 3.675 3.960 0.000 0.000 0.216 99 G HA3 -0.286 3.675 3.960 0.000 0.000 0.216 99 G C 1.798 176.967 174.900 0.449 0.000 1.171 99 G CA 0.924 46.189 45.100 0.275 0.000 0.775 99 G HN 0.296 nan 8.290 nan 0.000 0.543 100 R N -0.270 120.497 120.500 0.444 0.000 2.091 100 R HA -0.079 4.261 4.340 0.000 0.000 0.238 100 R C 2.663 179.044 176.300 0.134 0.000 1.136 100 R CA 1.943 58.172 56.100 0.215 0.000 0.959 100 R CB -0.524 29.814 30.300 0.062 0.000 0.856 100 R HN 0.321 nan 8.270 nan 0.000 0.437 101 T N 0.064 114.694 114.554 0.127 0.000 2.708 101 T HA -0.132 4.218 4.350 0.000 0.000 0.266 101 T C 1.696 176.454 174.700 0.097 0.000 1.037 101 T CA 1.389 63.539 62.100 0.084 0.000 1.146 101 T CB -0.246 68.663 68.868 0.068 0.000 0.865 101 T HN 0.121 nan 8.240 nan 0.000 0.435 102 V N 1.118 121.116 119.914 0.140 0.000 2.358 102 V HA -0.125 3.996 4.120 0.000 0.000 0.246 102 V C 2.468 178.650 176.094 0.147 0.000 1.047 102 V CA 1.448 63.826 62.300 0.130 0.000 1.035 102 V CB -0.411 31.512 31.823 0.166 0.000 0.658 102 V HN 0.333 nan 8.190 nan 0.000 0.452 103 V N 0.504 120.549 119.914 0.218 0.000 2.295 103 V HA -0.196 3.924 4.120 0.000 0.000 0.246 103 V C 2.777 178.932 176.094 0.102 0.000 1.049 103 V CA 2.180 64.627 62.300 0.247 0.000 1.024 103 V CB -0.897 31.180 31.823 0.422 0.000 0.648 103 V HN 0.451 nan 8.190 nan 0.000 0.447 104 R N -0.483 120.046 120.500 0.048 0.000 2.096 104 R HA -0.181 4.159 4.340 0.000 0.000 0.235 104 R C 2.218 178.471 176.300 -0.079 0.000 1.127 104 R CA 1.869 57.943 56.100 -0.044 0.000 0.968 104 R CB -0.995 29.285 30.300 -0.034 0.000 0.861 104 R HN 0.701 nan 8.270 nan 0.000 0.440 105 H N 0.787 119.758 119.070 -0.166 0.000 2.353 105 H HA -0.019 4.537 4.556 0.000 0.000 0.300 105 H C 1.827 176.899 175.328 -0.427 0.000 1.090 105 H CA 2.008 57.880 56.048 -0.293 0.000 1.327 105 H CB -0.047 29.501 29.762 -0.357 0.000 1.383 105 H HN 0.221 nan 8.280 nan 0.000 0.508 106 A N 0.684 123.287 122.820 -0.362 0.000 1.877 106 A HA -0.136 4.184 4.320 0.000 0.000 0.216 106 A C 2.559 180.014 177.584 -0.215 0.000 1.186 106 A CA 1.748 53.636 52.037 -0.249 0.000 0.620 106 A CB -0.889 18.159 19.000 0.081 0.000 0.822 106 A HN 0.518 nan 8.150 nan 0.000 0.443 107 I N -0.443 119.978 120.570 -0.249 0.000 2.163 107 I HA -0.299 3.871 4.170 0.000 0.000 0.243 107 I C 2.518 178.300 176.117 -0.558 0.000 1.085 107 I CA 1.879 62.891 61.300 -0.480 0.000 1.347 107 I CB -0.530 37.150 38.000 -0.533 0.000 1.044 107 I HN 0.434 nan 8.210 nan 0.000 0.408 108 E N 0.186 120.171 120.200 -0.358 0.000 2.106 108 E HA -0.168 4.182 4.350 0.000 0.000 0.192 108 E C 2.149 178.638 176.600 -0.185 0.000 0.984 108 E CA 1.731 58.001 56.400 -0.217 0.000 0.806 108 E CB -0.123 29.474 29.700 -0.171 0.000 0.750 108 E HN 0.466 nan 8.360 nan 0.000 0.458 109 T N 0.915 115.294 114.554 -0.291 0.000 2.708 109 T HA -0.184 4.166 4.350 0.000 0.000 0.266 109 T C 2.011 176.681 174.700 -0.050 0.000 1.037 109 T CA 1.295 63.294 62.100 -0.168 0.000 1.146 109 T CB -0.257 68.527 68.868 -0.141 0.000 0.865 109 T HN 0.260 nan 8.240 nan 0.000 0.435 110 A N 1.298 124.063 122.820 -0.092 0.000 1.877 110 A HA -0.034 4.286 4.320 0.000 0.000 0.216 110 A C 1.973 179.612 177.584 0.092 0.000 1.186 110 A CA 1.369 53.382 52.037 -0.040 0.000 0.620 110 A CB -0.936 17.983 19.000 -0.136 0.000 0.822 110 A HN 0.417 nan 8.150 nan 0.000 0.443 111 F N 0.454 120.378 119.950 -0.044 0.000 2.216 111 F HA -0.018 4.508 4.527 -0.000 0.000 0.300 111 F C 2.639 178.424 175.800 -0.025 0.000 1.085 111 F CA 0.391 58.369 58.000 -0.036 0.000 1.326 111 F CB -1.430 37.540 39.000 -0.051 0.000 1.027 111 F HN 0.273 nan 8.300 nan 0.000 0.497 112 G N -0.695 108.198 108.800 0.154 0.000 2.448 112 G HA2 -0.082 3.878 3.960 0.000 0.000 0.219 112 G HA3 -0.082 3.878 3.960 0.000 0.000 0.219 112 G C 1.637 176.577 174.900 0.066 0.000 1.127 112 G CA 0.678 45.825 45.100 0.078 0.000 0.766 112 G HN 0.417 nan 8.290 nan 0.000 0.552 113 A N -0.006 122.858 122.820 0.074 0.000 2.302 113 A HA 0.335 4.655 4.320 0.000 0.000 0.219 113 A C 1.266 178.893 177.584 0.072 0.000 1.243 113 A CA 0.687 52.760 52.037 0.060 0.000 0.856 113 A CB -0.451 18.577 19.000 0.048 0.000 0.893 113 A HN 0.383 nan 8.150 nan 0.000 0.491 114 N N -2.055 116.701 118.700 0.093 0.000 2.782 114 N HA -0.168 4.572 4.740 0.000 0.000 0.251 114 N C -0.343 175.245 175.510 0.130 0.000 1.101 114 N CA 0.777 53.881 53.050 0.089 0.000 0.764 114 N CB -2.563 35.960 38.487 0.060 0.000 1.122 114 N HN 0.447 nan 8.380 nan 0.000 0.561 115 C N 1.090 120.490 119.300 0.166 0.000 2.642 115 C HA 0.084 4.544 4.460 0.000 0.000 0.420 115 C C 2.159 177.281 174.990 0.220 0.000 1.349 115 C CA 0.230 59.353 59.018 0.174 0.000 1.821 115 C CB -1.260 26.558 27.740 0.131 0.000 2.637 115 C HN 0.504 nan 8.230 nan 0.000 0.605 116 Y N 1.497 121.869 120.300 0.119 0.000 2.517 116 Y HA 0.225 4.775 4.550 -0.000 0.000 0.281 116 Y C 0.655 176.617 175.900 0.104 0.000 1.125 116 Y CA 0.136 58.265 58.100 0.050 0.000 1.283 116 Y CB -0.292 38.182 38.460 0.025 0.000 1.042 116 Y HN 0.687 nan 8.280 nan 0.000 0.547 117 K N -0.475 119.778 120.400 -0.245 0.000 2.551 117 K HA 0.701 5.021 4.320 0.000 0.000 0.269 117 K C -1.846 174.712 176.600 -0.070 0.000 0.949 117 K CA -0.900 55.312 56.287 -0.126 0.000 0.849 117 K CB 2.414 34.692 32.500 -0.371 0.000 1.411 117 K HN -0.061 nan 8.250 nan 0.000 0.432 121 L N 1.264 122.395 121.223 -0.154 0.000 2.346 121 L HA 0.955 5.295 4.340 0.000 0.000 0.276 121 L C 0.355 177.142 176.870 -0.139 0.000 1.006 121 L CA -0.026 54.733 54.840 -0.135 0.000 0.817 121 L CB 1.968 43.985 42.059 -0.070 0.000 1.272 121 L HN 0.936 nan 8.230 nan 0.000 0.421 122 T N 0.669 115.154 114.554 -0.114 0.000 2.838 122 T HA 0.690 5.040 4.350 0.000 0.000 0.292 122 T C -0.069 174.647 174.700 0.028 0.000 1.113 122 T CA -0.297 61.796 62.100 -0.012 0.000 1.008 122 T CB 1.433 70.349 68.868 0.081 0.000 1.259 122 T HN 0.754 nan 8.240 nan 0.000 0.520 123 G N 1.491 110.333 108.800 0.070 0.000 2.491 123 G HA2 0.406 4.366 3.960 0.000 0.000 0.238 123 G HA3 0.406 4.366 3.960 0.000 0.000 0.238 123 G C 0.085 175.026 174.900 0.068 0.000 1.277 123 G CA -0.402 44.719 45.100 0.035 0.000 0.851 123 G HN 0.924 nan 8.290 nan 0.000 0.573 124 R N -0.016 120.435 120.500 -0.081 0.000 2.560 124 R HA 0.316 4.656 4.340 0.000 0.000 0.270 124 R C -0.128 176.016 176.300 -0.260 0.000 1.074 124 R CA -0.352 55.588 56.100 -0.267 0.000 1.140 124 R CB 0.181 30.083 30.300 -0.662 0.000 1.073 124 R HN 0.839 nan 8.270 nan 0.000 0.527 125 H N -1.715 117.357 119.070 0.003 0.000 2.770 125 H HA -0.160 4.396 4.556 0.000 0.000 0.309 125 H C -1.069 174.127 175.328 -0.220 0.000 1.206 125 H CA 0.800 56.785 56.048 -0.105 0.000 1.147 125 H CB -1.025 28.715 29.762 -0.038 0.000 1.422 125 H HN 0.639 nan 8.280 nan 0.000 0.420 126 D N 0.583 120.723 120.400 -0.434 0.000 2.462 126 D HA 0.108 4.748 4.640 0.000 0.000 0.249 126 D C -1.445 174.603 176.300 -0.421 0.000 1.117 126 D CA -2.240 51.561 54.000 -0.332 0.000 0.900 126 D CB 1.274 41.956 40.800 -0.198 0.000 1.039 126 D HN 0.113 nan 8.370 nan 0.000 0.516 127 P HA -0.110 nan 4.420 nan 0.000 0.217 127 P C 1.166 178.455 177.300 -0.018 0.000 1.150 127 P CA 0.783 63.827 63.100 -0.094 0.000 0.832 127 P CB 0.378 32.057 31.700 -0.034 0.000 0.787 128 A N 0.006 122.813 122.820 -0.021 0.000 1.873 128 A HA -0.104 4.216 4.320 0.000 0.000 0.215 128 A C 2.489 180.105 177.584 0.054 0.000 1.186 128 A CA 1.840 53.887 52.037 0.017 0.000 0.616 128 A CB -1.622 17.373 19.000 -0.009 0.000 0.823 128 A HN 0.051 nan 8.150 nan 0.000 0.442 129 V N -0.109 119.825 119.914 0.034 0.000 2.343 129 V HA -0.289 3.831 4.120 0.000 0.000 0.247 129 V C 2.281 178.557 176.094 0.304 0.000 1.051 129 V CA 2.218 64.578 62.300 0.100 0.000 1.036 129 V CB -1.233 30.667 31.823 0.129 0.000 0.654 129 V HN 0.726 nan 8.190 nan 0.000 0.451 130 H N -0.151 119.009 119.070 0.150 0.000 2.389 130 H HA -0.055 4.501 4.556 0.000 0.000 0.299 130 H C 2.345 177.771 175.328 0.163 0.000 1.081 130 H CA 0.949 57.109 56.048 0.187 0.000 1.345 130 H CB 0.014 29.854 29.762 0.129 0.000 1.393 130 H HN 0.482 nan 8.280 nan 0.000 0.520 131 A N 1.273 124.239 122.820 0.244 0.000 1.933 131 A HA -0.183 4.137 4.320 0.000 0.000 0.218 131 A C 2.126 179.790 177.584 0.134 0.000 1.175 131 A CA 1.144 53.276 52.037 0.158 0.000 0.628 131 A CB -0.847 18.220 19.000 0.112 0.000 0.814 131 A HN 0.441 nan 8.150 nan 0.000 0.444 132 F N -0.438 119.503 119.950 -0.015 0.000 2.069 132 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 132 F C 2.106 177.865 175.800 -0.068 0.000 1.113 132 F CA 1.908 59.840 58.000 -0.112 0.000 1.214 132 F CB -0.468 38.365 39.000 -0.278 0.000 0.978 132 F HN 0.286 nan 8.300 nan 0.000 0.474 133 Y N 0.779 121.190 120.300 0.185 0.000 2.224 133 Y HA -0.184 4.367 4.550 0.000 0.000 0.289 133 Y C 2.616 178.607 175.900 0.152 0.000 1.146 133 Y CA 1.635 59.818 58.100 0.139 0.000 1.182 133 Y CB -1.165 37.351 38.460 0.092 0.000 0.983 133 Y HN 0.282 nan 8.280 nan 0.000 0.524 134 E N 0.108 120.449 120.200 0.234 0.000 2.118 134 E HA -0.217 4.133 4.350 0.000 0.000 0.195 134 E C 2.248 178.877 176.600 0.049 0.000 0.992 134 E CA 1.573 58.063 56.400 0.150 0.000 0.804 134 E CB -0.121 29.649 29.700 0.117 0.000 0.741 134 E HN 0.479 nan 8.360 nan 0.000 0.458 135 S N -0.645 115.034 115.700 -0.036 0.000 2.447 135 S HA -0.107 4.363 4.470 0.000 0.000 0.233 135 S C 1.939 176.442 174.600 -0.162 0.000 1.006 135 S CA 0.955 59.090 58.200 -0.108 0.000 0.957 135 S CB -0.391 62.724 63.200 -0.141 0.000 0.773 135 S HN 0.394 nan 8.310 nan 0.000 0.507 136 C N 1.018 120.209 119.300 -0.182 0.000 2.618 136 C HA 0.596 5.056 4.460 0.000 0.000 0.264 136 C C 2.065 176.953 174.990 -0.171 0.000 1.334 136 C CA -0.106 58.816 59.018 -0.160 0.000 1.731 136 C CB -1.132 26.570 27.740 -0.064 0.000 1.852 136 C HN 0.882 nan 8.230 nan 0.000 0.566 137 G N -0.351 108.384 108.800 -0.107 0.000 2.179 137 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 137 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 137 G C -0.093 174.716 174.900 -0.150 0.000 0.990 137 G CA -0.550 44.467 45.100 -0.138 0.000 0.646 137 G HN 0.367 nan 8.290 nan 0.000 0.517 138 F N 0.552 120.514 119.950 0.020 0.000 2.418 138 F HA 0.563 5.090 4.527 -0.000 0.000 0.341 138 F C 0.916 176.726 175.800 0.018 0.000 1.120 138 F CA -0.394 57.617 58.000 0.019 0.000 1.232 138 F CB 1.520 40.532 39.000 0.019 0.000 1.175 138 F HN -0.022 nan 8.300 nan 0.000 0.569 139 V N 3.064 123.110 119.914 0.221 0.000 2.513 139 V HA 0.229 4.349 4.120 0.000 0.000 0.299 139 V C -0.056 176.092 176.094 0.091 0.000 1.035 139 V CA -0.988 61.385 62.300 0.121 0.000 0.889 139 V CB 1.609 33.481 31.823 0.081 0.000 0.988 139 V HN 0.556 nan 8.190 nan 0.000 0.440 140 Q N 4.449 124.277 119.800 0.048 0.000 2.844 140 Q HA 0.142 4.482 4.340 0.000 0.000 0.235 140 Q C 0.051 176.055 176.000 0.006 0.000 1.336 140 Q CA -0.017 55.784 55.803 -0.004 0.000 1.026 140 Q CB 0.063 28.783 28.738 -0.031 0.000 1.513 140 Q HN 0.924 nan 8.270 nan 0.000 0.577 141 N N 0.604 119.313 118.700 0.015 0.000 2.305 141 N HA 0.105 4.845 4.740 0.000 0.000 0.248 141 N C -0.734 174.789 175.510 0.021 0.000 1.290 141 N CA -0.333 52.730 53.050 0.022 0.000 0.873 141 N CB 0.694 39.201 38.487 0.033 0.000 1.261 141 N HN -0.005 nan 8.380 nan 0.000 0.504 142 K N 0.356 120.761 120.400 0.008 0.000 2.378 142 K HA 0.418 4.738 4.320 0.000 0.000 0.252 142 K C -0.795 175.805 176.600 0.001 0.000 0.931 142 K CA -0.341 55.957 56.287 0.018 0.000 0.794 142 K CB 2.131 34.641 32.500 0.018 0.000 1.181 142 K HN -0.020 nan 8.250 nan 0.000 0.425 143 T N 1.039 115.613 114.554 0.033 0.000 2.806 143 T HA 0.355 4.705 4.350 0.000 0.000 0.290 143 T C 0.340 175.016 174.700 -0.041 0.000 0.966 143 T CA -0.436 61.649 62.100 -0.026 0.000 1.060 143 T CB 1.155 70.045 68.868 0.037 0.000 0.927 143 T HN 0.632 nan 8.240 nan 0.000 0.485 144 G N 2.109 110.787 108.800 -0.203 0.000 2.348 144 G HA2 0.648 4.608 3.960 0.000 0.000 0.312 144 G HA3 0.648 4.608 3.960 0.000 0.000 0.312 144 G C -1.174 173.504 174.900 -0.371 0.000 1.126 144 G CA -0.463 44.546 45.100 -0.152 0.000 0.865 144 G HN 0.570 nan 8.290 nan 0.000 0.474 145 F N -0.384 119.553 119.950 -0.020 0.000 2.563 145 F HA 0.635 5.162 4.527 0.001 0.000 0.316 145 F C 0.198 175.982 175.800 -0.027 0.000 1.076 145 F CA -0.714 57.274 58.000 -0.019 0.000 0.921 145 F CB 2.929 41.922 39.000 -0.012 0.000 1.209 145 F HN 0.450 nan 8.300 nan 0.000 0.462 146 Q N 2.576 122.466 119.800 0.151 0.000 2.391 146 Q HA 0.675 5.015 4.340 0.000 0.000 0.279 146 Q C -2.097 173.941 176.000 0.064 0.000 1.028 146 Q CA -0.759 55.086 55.803 0.071 0.000 0.836 146 Q CB 3.382 32.129 28.738 0.015 0.000 1.414 146 Q HN 0.807 nan 8.270 nan 0.000 0.397 147 I N 1.897 122.488 120.570 0.035 0.000 2.647 147 I HA 0.617 4.787 4.170 0.000 0.000 0.295 147 I C -1.490 174.630 176.117 0.005 0.000 1.078 147 I CA -0.653 60.661 61.300 0.023 0.000 1.048 147 I CB 1.773 39.786 38.000 0.022 0.000 1.239 147 I HN 0.703 nan 8.210 nan 0.000 0.421 148 R N 5.258 125.759 120.500 0.003 0.000 2.854 148 R HA 0.531 4.871 4.340 0.000 0.000 0.271 148 R C -1.297 175.000 176.300 -0.005 0.000 0.996 148 R CA -0.737 55.360 56.100 -0.005 0.000 0.961 148 R CB 2.306 32.602 30.300 -0.007 0.000 1.182 148 R HN 0.641 nan 8.270 nan 0.000 0.479 149 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 149 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 149 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 149 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481