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 1n34_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.401 176.300 0.168 0.000 2.045 5 D CA 0.000 54.014 54.000 0.023 0.000 0.868 5 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 6 F N 1.748 121.704 119.950 0.010 0.000 2.411 6 F HA 0.321 4.848 4.527 0.000 0.000 0.350 6 F C 1.060 176.866 175.800 0.011 0.000 1.114 6 F CA -0.535 57.471 58.000 0.011 0.000 1.135 6 F CB 1.775 40.784 39.000 0.015 0.000 1.120 6 F HN -0.093 nan 8.300 nan 0.000 0.495 7 E N 3.139 123.429 120.200 0.151 0.000 2.254 7 E HA 0.459 4.809 4.350 0.000 0.000 0.258 7 E C -1.412 175.176 176.600 -0.021 0.000 1.033 7 E CA -0.465 55.967 56.400 0.053 0.000 0.893 7 E CB 1.691 31.412 29.700 0.034 0.000 1.204 7 E HN 0.710 nan 8.360 nan 0.000 0.425 8 E N 0.165 120.355 120.200 -0.017 0.000 2.382 8 E HA 0.385 4.735 4.350 0.000 0.000 0.280 8 E C -1.760 174.828 176.600 -0.020 0.000 1.161 8 E CA -0.835 55.542 56.400 -0.037 0.000 0.905 8 E CB 0.559 30.238 29.700 -0.035 0.000 1.268 8 E HN 0.311 nan 8.360 nan 0.000 0.426 9 K N 0.316 120.700 120.400 -0.027 0.000 2.435 9 K HA 0.528 4.848 4.320 0.000 0.000 0.251 9 K C -0.887 175.702 176.600 -0.017 0.000 0.954 9 K CA -1.313 54.962 56.287 -0.020 0.000 0.820 9 K CB 1.820 34.305 32.500 -0.026 0.000 1.292 9 K HN 0.501 nan 8.250 nan 0.000 0.436 10 M N 4.768 124.361 119.600 -0.012 0.000 2.383 10 M HA 0.079 4.559 4.480 0.000 0.000 0.337 10 M C 0.593 176.884 176.300 -0.014 0.000 1.422 10 M CA -0.379 54.917 55.300 -0.006 0.000 1.333 10 M CB -0.336 32.261 32.600 -0.005 0.000 1.488 10 M HN 0.733 nan 8.290 nan 0.000 0.454 11 I N 4.161 124.719 120.570 -0.021 0.000 2.052 11 I HA -0.166 4.004 4.170 0.000 0.000 0.235 11 I C 0.779 176.877 176.117 -0.031 0.000 1.046 11 I CA 1.354 62.630 61.300 -0.040 0.000 1.308 11 I CB -0.155 37.803 38.000 -0.071 0.000 1.031 11 I HN 0.570 nan 8.210 nan 0.000 0.395 12 L N 0.608 121.824 121.223 -0.013 0.000 2.591 12 L HA 0.414 4.754 4.340 0.000 0.000 0.257 12 L C -1.710 175.200 176.870 0.067 0.000 0.935 12 L CA -0.728 54.117 54.840 0.007 0.000 0.873 12 L CB 1.780 43.827 42.059 -0.020 0.000 1.397 12 L HN 0.171 nan 8.230 nan 0.000 0.414 13 I N 1.413 122.027 120.570 0.073 0.000 2.619 13 I HA 0.858 5.028 4.170 0.000 0.000 0.292 13 I C -0.642 175.548 176.117 0.122 0.000 1.100 13 I CA -0.371 61.000 61.300 0.118 0.000 1.043 13 I CB 2.131 40.164 38.000 0.055 0.000 1.239 13 I HN 0.797 nan 8.210 nan 0.000 0.420 14 R N 3.605 124.220 120.500 0.192 0.000 2.960 14 R HA 0.696 5.036 4.340 0.000 0.000 0.249 14 R C 0.499 176.975 176.300 0.294 0.000 1.192 14 R CA -0.918 55.299 56.100 0.196 0.000 1.035 14 R CB 0.473 30.877 30.300 0.174 0.000 1.234 14 R HN 0.437 nan 8.270 nan 0.000 0.493 15 R N 0.059 120.701 120.500 0.237 0.000 2.075 15 R HA 0.009 4.349 4.340 0.000 0.000 0.226 15 R C 0.031 176.394 176.300 0.104 0.000 1.114 15 R CA 1.544 57.772 56.100 0.213 0.000 0.972 15 R CB -0.605 29.782 30.300 0.146 0.000 0.869 15 R HN 0.935 nan 8.270 nan 0.000 0.437 16 T N -1.304 113.324 114.554 0.123 0.000 0.541 16 T HA -0.193 4.157 4.350 0.000 0.000 0.774 16 T C -0.479 174.300 174.700 0.133 0.000 0.992 16 T CA 0.893 63.050 62.100 0.094 0.000 4.077 16 T CB -0.467 68.428 68.868 0.045 0.000 2.303 16 T HN 0.645 nan 8.240 nan 0.000 0.398 17 A N 1.213 124.070 122.820 0.061 0.000 2.361 17 A HA 0.779 5.099 4.320 0.000 0.000 0.297 17 A C -0.517 176.999 177.584 -0.114 0.000 1.036 17 A CA 0.400 52.425 52.037 -0.019 0.000 0.589 17 A CB 0.984 19.986 19.000 0.004 0.000 1.418 17 A HN 1.486 nan 8.150 nan 0.000 0.539 18 R N 0.205 120.565 120.500 -0.232 0.000 2.725 18 R HA 0.459 4.799 4.340 0.000 0.000 0.276 18 R C -1.567 174.601 176.300 -0.220 0.000 1.189 18 R CA -0.599 55.395 56.100 -0.177 0.000 1.083 18 R CB 0.825 31.037 30.300 -0.148 0.000 1.262 18 R HN 0.958 nan 8.270 nan 0.000 0.415 19 M N 2.407 121.916 119.600 -0.151 0.000 2.198 19 M HA 0.318 4.798 4.480 0.000 0.000 0.315 19 M C -0.843 175.387 176.300 -0.116 0.000 1.134 19 M CA 0.798 56.016 55.300 -0.137 0.000 1.171 19 M CB 0.866 33.414 32.600 -0.088 0.000 1.413 19 M HN 0.624 nan 8.290 nan 0.000 0.467 20 Q N 2.329 122.068 119.800 -0.102 0.000 2.857 20 Q HA 0.294 4.634 4.340 0.000 0.000 0.214 20 Q C -1.573 174.389 176.000 -0.064 0.000 0.912 20 Q CA 0.111 55.866 55.803 -0.079 0.000 1.183 20 Q CB 0.649 29.334 28.738 -0.089 0.000 1.689 20 Q HN 1.065 nan 8.270 nan 0.000 0.565 21 A N 2.072 124.864 122.820 -0.047 0.000 2.355 21 A HA 0.193 4.513 4.320 0.000 0.000 0.309 21 A C 1.368 178.930 177.584 -0.037 0.000 0.864 21 A CA 2.493 54.508 52.037 -0.036 0.000 1.274 21 A CB -1.127 17.856 19.000 -0.028 0.000 0.690 21 A HN 1.950 nan 8.150 nan 0.000 0.335 22 G N 1.359 110.139 108.800 -0.033 0.000 2.604 22 G HA2 0.398 4.358 3.960 0.000 0.000 0.205 22 G HA3 0.398 4.358 3.960 0.000 0.000 0.205 22 G C 1.270 176.149 174.900 -0.035 0.000 1.186 22 G CA 0.786 45.869 45.100 -0.029 0.000 0.753 22 G HN 3.015 nan 8.290 nan 0.000 0.526 23 G N -0.704 108.062 108.800 -0.057 0.000 2.321 23 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 23 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 23 G C -1.139 173.676 174.900 -0.142 0.000 1.287 23 G CA -0.210 44.845 45.100 -0.074 0.000 0.846 23 G HN 0.691 nan 8.290 nan 0.000 0.508 24 R N 0.464 120.847 120.500 -0.195 0.000 2.389 24 R HA 0.578 4.918 4.340 0.000 0.000 0.295 24 R C 0.089 175.983 176.300 -0.676 0.000 1.075 24 R CA -0.102 55.737 56.100 -0.435 0.000 1.005 24 R CB 0.986 31.019 30.300 -0.444 0.000 0.987 24 R HN 0.387 nan 8.270 nan 0.000 0.452 25 R N 2.009 122.034 120.500 -0.792 0.000 2.892 25 R HA 0.576 4.916 4.340 0.000 0.000 0.265 25 R C -0.841 174.941 176.300 -0.863 0.000 1.025 25 R CA -0.719 55.012 56.100 -0.616 0.000 0.982 25 R CB 1.375 31.527 30.300 -0.246 0.000 1.185 25 R HN 0.362 nan 8.270 nan 0.000 0.484 26 F N -1.005 118.854 119.950 -0.153 0.000 2.869 26 F HA 0.629 5.156 4.527 0.000 0.000 0.325 26 F C 0.298 175.915 175.800 -0.304 0.000 1.184 26 F CA -1.081 56.771 58.000 -0.247 0.000 0.951 26 F CB 1.023 39.799 39.000 -0.372 0.000 1.421 26 F HN 0.190 nan 8.300 nan 0.000 0.501 27 R N -0.690 119.706 120.500 -0.174 0.000 3.015 27 R HA 0.698 5.038 4.340 0.000 0.000 0.258 27 R C -2.074 173.920 176.300 -0.509 0.000 1.172 27 R CA -1.061 54.889 56.100 -0.250 0.000 1.003 27 R CB 2.070 32.313 30.300 -0.095 0.000 1.326 27 R HN 0.589 nan 8.270 nan 0.000 0.449 28 F N -0.527 119.419 119.950 -0.006 0.000 2.588 28 F HA 0.358 4.885 4.527 0.000 0.000 0.314 28 F C 0.499 176.258 175.800 -0.069 0.000 1.134 28 F CA -0.847 57.140 58.000 -0.023 0.000 0.961 28 F CB 2.348 41.335 39.000 -0.021 0.000 1.239 28 F HN 0.609 nan 8.300 nan 0.000 0.448 29 G N 1.708 110.659 108.800 0.253 0.000 2.398 29 G HA2 0.485 4.445 3.960 0.000 0.000 0.246 29 G HA3 0.485 4.445 3.960 0.000 0.000 0.246 29 G C -0.982 174.024 174.900 0.176 0.000 1.289 29 G CA -0.118 45.083 45.100 0.168 0.000 0.869 29 G HN 0.864 nan 8.290 nan 0.000 0.543 30 A N 3.086 126.036 122.820 0.217 0.000 2.530 30 A HA 0.577 4.897 4.320 0.000 0.000 0.279 30 A C -0.872 176.967 177.584 0.425 0.000 1.109 30 A CA -0.461 51.713 52.037 0.228 0.000 0.763 30 A CB 1.016 20.077 19.000 0.103 0.000 1.257 30 A HN 0.669 nan 8.150 nan 0.000 0.424 31 L N 3.554 124.930 121.223 0.255 0.000 2.343 31 L HA 0.705 5.045 4.340 0.000 0.000 0.278 31 L C -1.329 175.569 176.870 0.045 0.000 0.996 31 L CA -0.701 54.214 54.840 0.124 0.000 0.831 31 L CB 1.581 43.602 42.059 -0.063 0.000 1.232 31 L HN 0.514 nan 8.230 nan 0.000 0.413 32 V N 5.452 125.393 119.914 0.045 0.000 2.686 32 V HA 0.470 4.590 4.120 0.000 0.000 0.306 32 V C -0.192 175.895 176.094 -0.012 0.000 1.065 32 V CA -0.421 61.889 62.300 0.017 0.000 0.894 32 V CB 2.631 34.481 31.823 0.045 0.000 1.004 32 V HN 0.444 nan 8.190 nan 0.000 0.424 33 V N 6.286 126.175 119.914 -0.041 0.000 3.083 33 V HA 0.705 4.825 4.120 0.000 0.000 0.306 33 V C -0.038 176.011 176.094 -0.076 0.000 1.077 33 V CA -0.310 61.951 62.300 -0.065 0.000 1.073 33 V CB 1.620 33.399 31.823 -0.073 0.000 1.081 33 V HN 0.674 nan 8.190 nan 0.000 0.474 34 V N 0.859 120.699 119.914 -0.124 0.000 3.023 34 V HA 0.851 4.971 4.120 0.000 0.000 0.294 34 V C 0.124 176.008 176.094 -0.349 0.000 1.324 34 V CA 0.667 62.846 62.300 -0.201 0.000 0.979 34 V CB 1.877 33.595 31.823 -0.174 0.000 1.093 34 V HN 1.237 nan 8.190 nan 0.000 0.434 35 G N 3.781 112.286 108.800 -0.492 0.000 2.637 35 G HA2 0.487 4.447 3.960 0.000 0.000 0.112 35 G HA3 0.487 4.447 3.960 0.000 0.000 0.112 35 G C -0.557 174.044 174.900 -0.498 0.000 1.181 35 G CA 0.934 45.668 45.100 -0.610 0.000 1.150 35 G HN 1.091 nan 8.290 nan 0.000 0.561 36 D N -2.322 117.990 120.400 -0.147 0.000 2.184 36 D HA 0.103 4.743 4.640 0.000 0.000 0.508 36 D C 0.537 176.858 176.300 0.035 0.000 0.947 36 D CA 0.092 54.126 54.000 0.057 0.000 1.032 36 D CB 0.015 40.972 40.800 0.262 0.000 1.460 36 D HN 0.657 nan 8.370 nan 0.000 0.467 37 R N -0.218 120.280 120.500 -0.002 0.000 3.125 37 R HA -0.147 4.193 4.340 0.000 0.000 0.258 37 R C -0.664 175.651 176.300 0.024 0.000 0.968 37 R CA 0.654 56.755 56.100 0.003 0.000 0.656 37 R CB -2.280 28.022 30.300 0.004 0.000 1.251 37 R HN 0.329 nan 8.270 nan 0.000 0.428 38 Q N -1.066 118.752 119.800 0.031 0.000 2.171 38 Q HA 0.241 4.581 4.340 0.000 0.000 0.243 38 Q C 0.746 176.773 176.000 0.044 0.000 0.781 38 Q CA 0.998 56.827 55.803 0.044 0.000 1.009 38 Q CB 0.978 29.757 28.738 0.067 0.000 1.340 38 Q HN 0.637 nan 8.270 nan 0.000 0.378 39 G N 0.584 109.400 108.800 0.026 0.000 2.320 39 G HA2 -0.327 3.633 3.960 0.000 0.000 0.242 39 G HA3 -0.327 3.633 3.960 0.000 0.000 0.242 39 G C 0.117 175.030 174.900 0.022 0.000 1.033 39 G CA 0.153 45.267 45.100 0.023 0.000 0.620 39 G HN 0.264 nan 8.290 nan 0.000 0.517 40 R N 0.443 120.965 120.500 0.037 0.000 2.221 40 R HA 0.589 4.929 4.340 0.000 0.000 0.327 40 R C -0.323 175.927 176.300 -0.083 0.000 1.033 40 R CA -0.020 56.098 56.100 0.030 0.000 0.887 40 R CB 1.779 32.175 30.300 0.160 0.000 1.057 40 R HN 0.313 nan 8.270 nan 0.000 0.455 41 V N 0.065 119.923 119.914 -0.094 0.000 3.147 41 V HA 0.923 5.043 4.120 0.000 0.000 0.306 41 V C 0.010 176.035 176.094 -0.115 0.000 1.209 41 V CA -1.087 61.129 62.300 -0.140 0.000 1.023 41 V CB 2.369 34.138 31.823 -0.090 0.000 1.059 41 V HN 0.945 nan 8.190 nan 0.000 0.435 42 G N 1.530 110.253 108.800 -0.127 0.000 2.429 42 G HA2 0.622 4.582 3.960 0.000 0.000 0.300 42 G HA3 0.622 4.582 3.960 0.000 0.000 0.300 42 G C -1.836 173.023 174.900 -0.068 0.000 1.598 42 G CA -0.111 44.944 45.100 -0.076 0.000 0.863 42 G HN 1.239 nan 8.290 nan 0.000 0.614 43 L N -0.901 120.308 121.223 -0.025 0.000 2.161 43 L HA 1.120 5.460 4.340 0.000 0.000 0.248 43 L C 0.360 177.260 176.870 0.051 0.000 1.088 43 L CA -1.172 53.662 54.840 -0.011 0.000 0.987 43 L CB 0.848 42.875 42.059 -0.052 0.000 1.563 43 L HN 1.969 nan 8.230 nan 0.000 0.472 44 G N -1.211 107.632 108.800 0.071 0.000 2.411 44 G HA2 0.390 4.350 3.960 0.000 0.000 0.295 44 G HA3 0.390 4.350 3.960 0.000 0.000 0.295 44 G C -2.298 172.726 174.900 0.207 0.000 1.542 44 G CA -0.680 44.507 45.100 0.144 0.000 0.814 44 G HN 0.706 nan 8.290 nan 0.000 0.557 45 F N 1.155 121.095 119.950 -0.018 0.000 2.408 45 F HA 0.612 5.139 4.527 0.000 0.000 0.344 45 F C 0.736 176.529 175.800 -0.011 0.000 1.112 45 F CA -0.745 57.242 58.000 -0.022 0.000 1.096 45 F CB 1.738 40.735 39.000 -0.005 0.000 1.129 45 F HN 0.620 nan 8.300 nan 0.000 0.486 46 G N 5.459 114.308 108.800 0.082 0.000 2.502 46 G HA2 0.388 4.348 3.960 0.000 0.000 0.311 46 G HA3 0.388 4.348 3.960 0.000 0.000 0.311 46 G C -1.515 173.247 174.900 -0.230 0.000 1.270 46 G CA -0.653 44.446 45.100 -0.001 0.000 0.948 46 G HN 0.599 nan 8.290 nan 0.000 0.487 47 K N 1.598 121.875 120.400 -0.205 0.000 2.521 47 K HA 0.626 4.946 4.320 0.000 0.000 0.248 47 K C -0.467 176.116 176.600 -0.028 0.000 0.978 47 K CA -0.380 55.787 56.287 -0.200 0.000 0.947 47 K CB 2.034 34.357 32.500 -0.294 0.000 1.165 47 K HN 0.577 nan 8.250 nan 0.000 0.445 48 A N 2.987 125.832 122.820 0.041 0.000 2.475 48 A HA 0.544 4.864 4.320 0.000 0.000 0.301 48 A C -2.147 175.511 177.584 0.124 0.000 1.059 48 A CA -1.510 50.576 52.037 0.083 0.000 0.710 48 A CB 1.049 20.111 19.000 0.102 0.000 1.288 48 A HN 0.421 nan 8.150 nan 0.000 0.408 49 P HA -0.105 nan 4.420 nan 0.000 0.223 49 P C 0.138 177.562 177.300 0.206 0.000 1.144 49 P CA 1.437 64.576 63.100 0.065 0.000 0.783 49 P CB 0.416 32.147 31.700 0.051 0.000 0.771 50 E N -0.909 119.482 120.200 0.318 0.000 2.256 50 E HA 0.247 4.597 4.350 0.000 0.000 0.268 50 E C 0.977 177.722 176.600 0.242 0.000 0.877 50 E CA -0.712 55.926 56.400 0.397 0.000 0.757 50 E CB 1.536 31.341 29.700 0.175 0.000 1.183 50 E HN -0.312 nan 8.360 nan 0.000 0.418 51 V N 4.207 124.045 119.914 -0.126 0.000 2.225 51 V HA -0.244 3.876 4.120 0.000 0.000 0.252 51 V C -0.959 175.061 176.094 -0.124 0.000 1.055 51 V CA 2.112 64.178 62.300 -0.391 0.000 1.032 51 V CB -2.044 29.384 31.823 -0.659 0.000 0.655 51 V HN 0.656 nan 8.190 nan 0.000 0.458 52 P HA -0.241 nan 4.420 nan 0.000 0.216 52 P C 2.119 179.419 177.300 0.000 0.000 1.167 52 P CA 1.855 64.930 63.100 -0.042 0.000 0.933 52 P CB -0.230 31.451 31.700 -0.031 0.000 0.793 53 L N -2.062 119.175 121.223 0.023 0.000 2.263 53 L HA -0.259 4.081 4.340 0.000 0.000 0.216 53 L C 2.084 178.994 176.870 0.067 0.000 1.111 53 L CA 1.440 56.308 54.840 0.045 0.000 0.773 53 L CB -0.728 41.365 42.059 0.056 0.000 0.906 53 L HN -0.024 nan 8.230 nan 0.000 0.439 54 A N -0.648 122.213 122.820 0.068 0.000 1.821 54 A HA -0.154 4.166 4.320 0.000 0.000 0.215 54 A C 2.119 179.752 177.584 0.081 0.000 1.214 54 A CA 1.633 53.719 52.037 0.081 0.000 0.608 54 A CB -0.992 18.059 19.000 0.085 0.000 0.862 54 A HN 0.166 nan 8.150 nan 0.000 0.448 55 V N 0.879 120.824 119.914 0.051 0.000 2.223 55 V HA -0.447 3.673 4.120 0.000 0.000 0.253 55 V C 2.810 178.953 176.094 0.082 0.000 1.061 55 V CA 2.795 65.130 62.300 0.058 0.000 1.035 55 V CB -1.239 30.596 31.823 0.021 0.000 0.653 55 V HN 0.814 nan 8.190 nan 0.000 0.454 56 Q N 0.261 120.100 119.800 0.064 0.000 2.082 56 Q HA -0.372 3.968 4.340 0.000 0.000 0.211 56 Q C 2.376 178.444 176.000 0.112 0.000 1.002 56 Q CA 2.836 58.681 55.803 0.071 0.000 0.868 56 Q CB -0.288 28.477 28.738 0.045 0.000 0.931 56 Q HN 0.675 nan 8.270 nan 0.000 0.414 57 K N -0.489 119.989 120.400 0.129 0.000 2.097 57 K HA -0.144 4.176 4.320 0.000 0.000 0.206 57 K C 1.988 178.777 176.600 0.314 0.000 1.049 57 K CA 1.176 57.581 56.287 0.197 0.000 0.933 57 K CB -0.245 32.372 32.500 0.195 0.000 0.717 57 K HN 0.343 nan 8.250 nan 0.000 0.442 58 A N 0.693 123.680 122.820 0.279 0.000 1.877 58 A HA -0.072 4.248 4.320 0.000 0.000 0.216 58 A C 2.364 180.109 177.584 0.268 0.000 1.186 58 A CA 1.875 54.108 52.037 0.326 0.000 0.620 58 A CB -1.379 17.751 19.000 0.216 0.000 0.822 58 A HN 0.531 nan 8.150 nan 0.000 0.443 59 G N -1.099 107.808 108.800 0.178 0.000 2.529 59 G HA2 -0.372 3.588 3.960 0.000 0.000 0.219 59 G HA3 -0.372 3.588 3.960 0.000 0.000 0.219 59 G C 1.530 176.511 174.900 0.135 0.000 1.177 59 G CA 1.511 46.691 45.100 0.134 0.000 0.773 59 G HN 0.615 nan 8.290 nan 0.000 0.573 60 Y N 1.039 121.335 120.300 -0.007 0.000 2.102 60 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 60 Y C 2.536 178.342 175.900 -0.156 0.000 1.178 60 Y CA 1.621 59.645 58.100 -0.127 0.000 1.146 60 Y CB -0.814 37.483 38.460 -0.272 0.000 0.968 60 Y HN 0.329 nan 8.280 nan 0.000 0.504 61 Y N -0.187 119.958 120.300 -0.258 0.000 2.133 61 Y HA -0.099 4.451 4.550 0.000 0.000 0.287 61 Y C 2.856 178.665 175.900 -0.151 0.000 1.134 61 Y CA 1.458 59.369 58.100 -0.316 0.000 1.133 61 Y CB -1.397 36.993 38.460 -0.117 0.000 0.987 61 Y HN 0.191 nan 8.280 nan 0.000 0.502 62 A N 1.021 123.906 122.820 0.108 0.000 1.957 62 A HA -0.358 3.962 4.320 0.000 0.000 0.224 62 A C 2.307 179.907 177.584 0.027 0.000 1.287 62 A CA 2.667 54.739 52.037 0.058 0.000 0.682 62 A CB -0.647 18.379 19.000 0.043 0.000 0.833 62 A HN 0.395 nan 8.150 nan 0.000 0.482 63 R N -0.626 119.894 120.500 0.032 0.000 2.092 63 R HA -0.013 4.327 4.340 0.000 0.000 0.231 63 R C 0.345 176.667 176.300 0.037 0.000 1.119 63 R CA 0.494 56.644 56.100 0.083 0.000 0.970 63 R CB -0.664 29.705 30.300 0.115 0.000 0.864 63 R HN 0.399 nan 8.270 nan 0.000 0.440 64 R N 2.650 123.122 120.500 -0.047 0.000 2.370 64 R HA 0.042 4.382 4.340 0.000 0.000 0.309 64 R C -0.198 176.113 176.300 0.018 0.000 1.059 64 R CA -0.259 55.819 56.100 -0.036 0.000 0.981 64 R CB -0.361 29.867 30.300 -0.120 0.000 0.972 64 R HN 0.324 nan 8.270 nan 0.000 0.437 65 N N 2.411 121.129 118.700 0.029 0.000 2.468 65 N HA -0.150 4.590 4.740 0.000 0.000 0.274 65 N C -1.501 174.025 175.510 0.028 0.000 1.380 65 N CA 0.273 53.341 53.050 0.030 0.000 0.782 65 N CB -0.086 38.421 38.487 0.033 0.000 0.898 65 N HN 0.426 nan 8.380 nan 0.000 0.496 66 M N 2.767 122.384 119.600 0.030 0.000 2.393 66 M HA 0.484 4.964 4.480 0.000 0.000 0.316 66 M C -0.504 175.805 176.300 0.016 0.000 1.087 66 M CA -0.951 54.364 55.300 0.024 0.000 0.937 66 M CB 1.823 34.456 32.600 0.055 0.000 1.668 66 M HN 0.237 nan 8.290 nan 0.000 0.438 67 V N 2.289 122.204 119.914 0.001 0.000 2.394 67 V HA 0.284 4.404 4.120 0.000 0.000 0.282 67 V C -0.082 176.015 176.094 0.006 0.000 1.031 67 V CA -0.579 61.722 62.300 0.001 0.000 0.881 67 V CB 1.454 33.271 31.823 -0.010 0.000 0.982 67 V HN 0.740 nan 8.190 nan 0.000 0.451 68 E N 3.773 123.983 120.200 0.016 0.000 2.035 68 E HA 0.401 4.751 4.350 0.000 0.000 0.271 68 E C -0.668 175.942 176.600 0.018 0.000 0.953 68 E CA -0.144 56.269 56.400 0.022 0.000 0.777 68 E CB 1.241 30.958 29.700 0.028 0.000 1.104 68 E HN 0.492 nan 8.360 nan 0.000 0.408 69 V N 6.456 126.378 119.914 0.013 0.000 2.649 69 V HA 0.199 4.319 4.120 0.000 0.000 0.292 69 V C -1.739 174.366 176.094 0.019 0.000 1.055 69 V CA -1.331 60.977 62.300 0.014 0.000 1.023 69 V CB 1.440 33.266 31.823 0.005 0.000 0.992 69 V HN 0.692 nan 8.190 nan 0.000 0.480 70 P HA 0.217 nan 4.420 nan 0.000 0.258 70 P C 0.464 177.777 177.300 0.022 0.000 1.559 70 P CA -0.187 62.927 63.100 0.023 0.000 0.855 70 P CB -0.213 31.505 31.700 0.030 0.000 1.594 71 L N 0.127 121.360 121.223 0.017 0.000 7.424 71 L HA -0.200 4.140 4.340 0.000 0.000 0.300 71 L C 1.059 177.937 176.870 0.014 0.000 1.766 71 L CA 0.633 55.481 54.840 0.014 0.000 0.644 71 L CB -1.022 41.044 42.059 0.011 0.000 1.413 71 L HN 0.255 nan 8.230 nan 0.000 0.272 72 Q N 3.240 123.050 119.800 0.017 0.000 2.348 72 Q HA -0.011 4.329 4.340 0.000 0.000 0.251 72 Q C 1.010 177.018 176.000 0.013 0.000 1.113 72 Q CA 0.391 56.203 55.803 0.015 0.000 0.902 72 Q CB 0.157 28.907 28.738 0.019 0.000 1.333 72 Q HN 0.642 nan 8.270 nan 0.000 0.457 73 N N 2.182 120.889 118.700 0.010 0.000 2.920 73 N HA -0.235 4.505 4.740 0.000 0.000 0.199 73 N C 0.579 176.093 175.510 0.007 0.000 0.997 73 N CA 0.694 53.749 53.050 0.008 0.000 1.034 73 N CB -1.070 37.422 38.487 0.009 0.000 0.977 73 N HN 0.772 nan 8.380 nan 0.000 0.579 74 G N -1.170 107.635 108.800 0.007 0.000 2.370 74 G HA2 -0.065 3.895 3.960 0.000 0.000 0.174 74 G HA3 -0.065 3.895 3.960 0.000 0.000 0.174 74 G C -0.095 174.806 174.900 0.003 0.000 1.002 74 G CA 0.725 45.828 45.100 0.005 0.000 0.730 74 G HN 0.590 nan 8.290 nan 0.000 0.497 75 T N -0.091 114.466 114.554 0.006 0.000 2.831 75 T HA 0.692 5.042 4.350 0.000 0.000 0.287 75 T C -0.660 174.046 174.700 0.011 0.000 1.070 75 T CA -0.468 61.635 62.100 0.005 0.000 1.010 75 T CB 1.360 70.231 68.868 0.004 0.000 1.264 75 T HN 0.252 nan 8.240 nan 0.000 0.532 76 I N 3.625 124.201 120.570 0.010 0.000 2.638 76 I HA 0.278 4.448 4.170 0.000 0.000 0.286 76 I C -1.100 175.043 176.117 0.042 0.000 1.088 76 I CA -1.871 59.441 61.300 0.021 0.000 1.397 76 I CB 1.389 39.390 38.000 0.001 0.000 1.414 76 I HN 0.484 nan 8.210 nan 0.000 0.566 77 P HA -0.128 nan 4.420 nan 0.000 0.214 77 P C -0.214 177.178 177.300 0.153 0.000 1.162 77 P CA 1.577 64.736 63.100 0.098 0.000 0.874 77 P CB 0.039 31.798 31.700 0.097 0.000 0.784 78 H N -0.800 118.269 119.070 -0.001 0.000 3.036 78 H HA 0.355 4.911 4.556 0.000 0.000 0.295 78 H C -0.650 174.677 175.328 -0.001 0.000 1.124 78 H CA -1.379 54.669 56.048 -0.001 0.000 1.507 78 H CB 0.170 29.932 29.762 0.000 0.000 1.591 78 H HN -0.083 nan 8.280 nan 0.000 0.510 79 E N 3.080 123.188 120.200 -0.154 0.000 2.641 79 E HA 0.163 4.513 4.350 0.000 0.000 0.272 79 E C -0.045 176.379 176.600 -0.292 0.000 0.990 79 E CA 0.399 56.687 56.400 -0.187 0.000 0.971 79 E CB 0.217 29.863 29.700 -0.089 0.000 0.967 79 E HN 0.603 nan 8.360 nan 0.000 0.464 80 I N -2.966 117.477 120.570 -0.210 0.000 3.334 80 I HA 0.551 4.721 4.170 0.000 0.000 0.316 80 I C -1.128 174.934 176.117 -0.091 0.000 1.251 80 I CA -1.297 59.900 61.300 -0.172 0.000 0.929 80 I CB 1.634 39.520 38.000 -0.190 0.000 1.317 80 I HN 0.657 nan 8.210 nan 0.000 0.479 81 E N 0.979 121.143 120.200 -0.060 0.000 2.275 81 E HA 0.740 5.090 4.350 0.000 0.000 0.270 81 E C -1.689 174.904 176.600 -0.012 0.000 0.882 81 E CA -0.931 55.451 56.400 -0.030 0.000 0.758 81 E CB 2.852 32.540 29.700 -0.020 0.000 1.195 81 E HN 0.380 nan 8.360 nan 0.000 0.419 82 V N 2.990 122.904 119.914 0.001 0.000 2.555 82 V HA 0.109 4.229 4.120 0.000 0.000 0.302 82 V C 0.750 176.881 176.094 0.060 0.000 1.038 82 V CA -0.554 61.762 62.300 0.026 0.000 0.887 82 V CB 1.756 33.589 31.823 0.017 0.000 0.991 82 V HN 0.688 nan 8.190 nan 0.000 0.434 83 E N 2.531 122.780 120.200 0.082 0.000 2.029 83 E HA 0.031 4.381 4.350 0.000 0.000 0.217 83 E C 0.488 177.208 176.600 0.200 0.000 0.903 83 E CA 0.518 56.978 56.400 0.100 0.000 1.062 83 E CB -0.043 29.698 29.700 0.067 0.000 0.908 83 E HN 0.526 nan 8.360 nan 0.000 0.569 84 F N 0.051 119.999 119.950 -0.003 0.000 2.197 84 F HA -0.199 4.328 4.527 -0.000 0.000 0.364 84 F C 0.658 176.463 175.800 0.008 0.000 1.124 84 F CA 1.123 59.123 58.000 0.000 0.000 1.235 84 F CB -0.741 38.266 39.000 0.012 0.000 1.829 84 F HN 0.562 nan 8.300 nan 0.000 0.763 85 G N 3.256 111.924 108.800 -0.220 0.000 2.512 85 G HA2 0.109 4.069 3.960 0.000 0.000 0.254 85 G HA3 0.109 4.069 3.960 0.000 0.000 0.254 85 G C 0.507 175.397 174.900 -0.016 0.000 1.199 85 G CA 0.511 45.531 45.100 -0.134 0.000 0.941 85 G HN 2.040 nan 8.290 nan 0.000 0.569 86 A N -0.669 122.162 122.820 0.018 0.000 2.390 86 A HA 0.717 5.037 4.320 0.000 0.000 0.232 86 A C 1.254 178.866 177.584 0.047 0.000 1.233 86 A CA 1.703 53.754 52.037 0.022 0.000 0.907 86 A CB 0.070 19.078 19.000 0.012 0.000 0.967 86 A HN 1.836 nan 8.150 nan 0.000 0.512 87 S N 0.827 116.579 115.700 0.087 0.000 2.489 87 S HA 0.452 4.922 4.470 0.000 0.000 0.277 87 S C -0.211 174.450 174.600 0.102 0.000 1.230 87 S CA -0.415 57.842 58.200 0.096 0.000 1.053 87 S CB 0.383 63.669 63.200 0.144 0.000 0.955 87 S HN 0.464 nan 8.310 nan 0.000 0.488 88 K N 3.791 124.227 120.400 0.060 0.000 2.426 88 K HA 0.638 4.958 4.320 0.000 0.000 0.251 88 K C -1.838 174.777 176.600 0.025 0.000 0.941 88 K CA -0.824 55.492 56.287 0.049 0.000 0.808 88 K CB 1.363 33.883 32.500 0.032 0.000 1.265 88 K HN 0.532 nan 8.250 nan 0.000 0.432 89 I N 3.239 123.817 120.570 0.015 0.000 2.569 89 I HA 0.321 4.491 4.170 0.000 0.000 0.290 89 I C -1.707 174.401 176.117 -0.016 0.000 1.088 89 I CA -0.814 60.482 61.300 -0.007 0.000 1.047 89 I CB 1.882 39.870 38.000 -0.021 0.000 1.237 89 I HN 0.359 nan 8.210 nan 0.000 0.421 90 V N 8.122 128.023 119.914 -0.021 0.000 2.459 90 V HA 0.639 4.759 4.120 0.000 0.000 0.295 90 V C -0.985 175.088 176.094 -0.036 0.000 1.029 90 V CA -0.484 61.799 62.300 -0.029 0.000 0.874 90 V CB 1.644 33.453 31.823 -0.023 0.000 0.985 90 V HN 0.610 nan 8.190 nan 0.000 0.438 91 L N 6.302 127.496 121.223 -0.048 0.000 2.365 91 L HA 0.684 5.024 4.340 0.000 0.000 0.273 91 L C -0.496 176.342 176.870 -0.053 0.000 1.000 91 L CA -0.753 54.058 54.840 -0.049 0.000 0.819 91 L CB 2.069 44.095 42.059 -0.055 0.000 1.284 91 L HN 0.533 nan 8.230 nan 0.000 0.418 92 K N 4.338 124.715 120.400 -0.039 0.000 2.541 92 K HA 0.419 4.739 4.320 0.000 0.000 0.250 92 K C -2.645 173.941 176.600 -0.023 0.000 0.950 92 K CA -1.703 54.564 56.287 -0.033 0.000 0.805 92 K CB 2.645 35.130 32.500 -0.025 0.000 1.166 92 K HN 0.203 nan 8.250 nan 0.000 0.430 93 P HA 0.022 nan 4.420 nan 0.000 0.266 93 P C -1.112 176.186 177.300 -0.004 0.000 1.215 93 P CA -0.044 63.052 63.100 -0.006 0.000 0.763 93 P CB 1.093 32.795 31.700 0.004 0.000 0.806 94 A N 3.899 126.717 122.820 -0.004 0.000 2.325 94 A HA 0.692 5.012 4.320 0.000 0.000 0.333 94 A C 0.155 177.739 177.584 -0.000 0.000 1.155 94 A CA -0.737 51.298 52.037 -0.003 0.000 0.814 94 A CB 1.100 20.097 19.000 -0.006 0.000 1.206 94 A HN 0.588 nan 8.150 nan 0.000 0.482 95 A N 2.545 125.365 122.820 0.000 0.000 2.351 95 A HA 0.647 4.967 4.320 0.000 0.000 0.257 95 A C -2.359 175.225 177.584 0.000 0.000 1.087 95 A CA -1.387 50.651 52.037 0.001 0.000 0.798 95 A CB -0.656 18.345 19.000 0.002 0.000 1.033 95 A HN 0.614 nan 8.150 nan 0.000 0.488 96 P HA 0.126 nan 4.420 nan 0.000 0.265 96 P C 1.161 178.461 177.300 -0.000 0.000 1.167 96 P CA 2.270 65.371 63.100 0.000 0.000 0.760 96 P CB 0.385 32.086 31.700 0.001 0.000 0.783 97 G N 1.463 110.262 108.800 -0.001 0.000 3.922 97 G HA2 -0.329 3.631 3.960 0.000 0.000 0.208 97 G HA3 -0.329 3.631 3.960 0.000 0.000 0.208 97 G C 1.412 176.310 174.900 -0.003 0.000 1.491 97 G CA 0.443 45.542 45.100 -0.002 0.000 1.017 97 G HN 0.448 nan 8.290 nan 0.000 0.603 98 T N 1.691 116.243 114.554 -0.003 0.000 2.840 98 T HA 0.081 4.431 4.350 0.000 0.000 0.255 98 T C 2.342 177.039 174.700 -0.006 0.000 1.037 98 T CA 3.442 65.539 62.100 -0.004 0.000 1.162 98 T CB -1.112 67.753 68.868 -0.005 0.000 0.833 98 T HN 2.671 nan 8.240 nan 0.000 0.486 99 G N -0.824 107.973 108.800 -0.006 0.000 2.829 99 G HA2 -0.189 3.772 3.960 0.000 0.000 0.628 99 G HA3 -0.189 3.772 3.960 0.000 0.000 0.628 99 G C -0.354 174.540 174.900 -0.009 0.000 1.412 99 G CA -0.457 44.639 45.100 -0.007 0.000 0.864 99 G HN 0.641 nan 8.290 nan 0.000 0.544 100 V N 1.533 121.441 119.914 -0.011 0.000 2.313 100 V HA 0.316 4.436 4.120 0.000 0.000 0.252 100 V C 1.090 177.176 176.094 -0.014 0.000 1.112 100 V CA -0.306 61.986 62.300 -0.014 0.000 0.984 100 V CB 0.004 31.818 31.823 -0.016 0.000 1.157 100 V HN 0.500 nan 8.190 nan 0.000 0.493 101 I N 6.413 126.975 120.570 -0.014 0.000 2.278 101 I HA 0.462 4.632 4.170 0.000 0.000 0.300 101 I C 0.587 176.694 176.117 -0.016 0.000 1.174 101 I CA 0.378 61.669 61.300 -0.014 0.000 1.347 101 I CB -0.082 37.911 38.000 -0.012 0.000 1.473 101 I HN 0.655 nan 8.210 nan 0.000 0.595 102 A N 4.335 127.144 122.820 -0.018 0.000 2.529 102 A HA 0.859 5.179 4.320 0.000 0.000 0.296 102 A C -0.334 177.236 177.584 -0.023 0.000 1.205 102 A CA -0.481 51.543 52.037 -0.022 0.000 0.671 102 A CB 0.773 19.758 19.000 -0.025 0.000 1.301 102 A HN 0.505 nan 8.150 nan 0.000 0.450 103 G N -1.727 107.058 108.800 -0.026 0.000 2.462 103 G HA2 0.614 4.574 3.960 0.000 0.000 0.319 103 G HA3 0.614 4.574 3.960 0.000 0.000 0.319 103 G C 1.094 175.974 174.900 -0.033 0.000 1.171 103 G CA 0.450 45.533 45.100 -0.027 0.000 0.920 103 G HN 1.870 nan 8.290 nan 0.000 0.499 104 A N 0.002 122.803 122.820 -0.032 0.000 1.900 104 A HA -0.194 4.126 4.320 0.000 0.000 0.225 104 A C 2.466 180.023 177.584 -0.046 0.000 1.414 104 A CA 2.833 54.848 52.037 -0.036 0.000 0.702 104 A CB -0.995 17.985 19.000 -0.033 0.000 0.845 104 A HN 0.789 nan 8.150 nan 0.000 0.478 105 V N -0.162 119.718 119.914 -0.056 0.000 2.407 105 V HA -0.087 4.033 4.120 0.000 0.000 0.245 105 V C -0.170 175.880 176.094 -0.073 0.000 1.041 105 V CA 2.039 64.294 62.300 -0.075 0.000 1.040 105 V CB -1.304 30.461 31.823 -0.096 0.000 0.671 105 V HN 0.369 nan 8.190 nan 0.000 0.455 106 P HA -0.153 nan 4.420 nan 0.000 0.215 106 P C 1.726 178.995 177.300 -0.051 0.000 1.157 106 P CA 1.435 64.500 63.100 -0.058 0.000 0.863 106 P CB -0.072 31.600 31.700 -0.048 0.000 0.787 107 R N 0.199 120.673 120.500 -0.043 0.000 2.196 107 R HA -0.272 4.068 4.340 0.000 0.000 0.227 107 R C 1.921 178.195 176.300 -0.042 0.000 1.108 107 R CA 2.412 58.490 56.100 -0.037 0.000 0.884 107 R CB -1.382 28.899 30.300 -0.032 0.000 0.839 107 R HN 0.014 nan 8.270 nan 0.000 0.431 108 A N 1.385 124.178 122.820 -0.045 0.000 2.182 108 A HA -0.347 3.973 4.320 0.000 0.000 0.235 108 A C 2.128 179.679 177.584 -0.055 0.000 1.757 108 A CA 2.595 54.602 52.037 -0.049 0.000 0.923 108 A CB -1.333 17.633 19.000 -0.057 0.000 0.784 108 A HN 0.557 nan 8.150 nan 0.000 0.514 109 I N -0.171 120.360 120.570 -0.066 0.000 2.151 109 I HA -0.353 3.817 4.170 0.000 0.000 0.236 109 I C 2.621 178.704 176.117 -0.057 0.000 1.000 109 I CA 2.254 63.513 61.300 -0.068 0.000 1.285 109 I CB -1.971 35.984 38.000 -0.075 0.000 0.994 109 I HN 0.492 nan 8.210 nan 0.000 0.396 110 L N -0.090 121.103 121.223 -0.049 0.000 1.963 110 L HA -0.294 4.046 4.340 0.000 0.000 0.220 110 L C 2.640 179.489 176.870 -0.035 0.000 1.076 110 L CA 2.182 56.999 54.840 -0.039 0.000 0.772 110 L CB -0.843 41.196 42.059 -0.034 0.000 0.892 110 L HN 0.413 nan 8.230 nan 0.000 0.435 111 E N 0.252 120.432 120.200 -0.034 0.000 2.037 111 E HA -0.307 4.043 4.350 0.000 0.000 0.214 111 E C 2.208 178.789 176.600 -0.032 0.000 1.041 111 E CA 1.764 58.147 56.400 -0.029 0.000 0.872 111 E CB -0.203 29.480 29.700 -0.029 0.000 0.785 111 E HN 0.242 nan 8.360 nan 0.000 0.476 112 L N 0.485 121.683 121.223 -0.042 0.000 2.349 112 L HA -0.130 4.210 4.340 0.000 0.000 0.220 112 L C 2.222 179.054 176.870 -0.064 0.000 1.130 112 L CA 1.870 56.677 54.840 -0.054 0.000 0.791 112 L CB -1.325 40.693 42.059 -0.069 0.000 0.918 112 L HN 0.345 nan 8.230 nan 0.000 0.444 113 A N -0.983 121.804 122.820 -0.055 0.000 2.014 113 A HA 0.238 4.558 4.320 0.000 0.000 0.218 113 A C 1.554 179.120 177.584 -0.030 0.000 1.163 113 A CA 1.077 53.084 52.037 -0.051 0.000 0.652 113 A CB -0.351 18.624 19.000 -0.042 0.000 0.808 113 A HN 0.645 nan 8.150 nan 0.000 0.449 114 G N -1.638 107.149 108.800 -0.022 0.000 2.245 114 G HA2 0.025 3.985 3.960 0.000 0.000 0.130 114 G HA3 0.025 3.985 3.960 0.000 0.000 0.130 114 G C -0.304 174.593 174.900 -0.006 0.000 1.040 114 G CA -0.200 44.895 45.100 -0.009 0.000 0.713 114 G HN 0.834 nan 8.290 nan 0.000 0.488 115 V N -0.125 119.783 119.914 -0.011 0.000 2.581 115 V HA 0.785 4.905 4.120 0.000 0.000 0.303 115 V C 1.047 177.137 176.094 -0.008 0.000 1.041 115 V CA 0.397 62.692 62.300 -0.009 0.000 0.907 115 V CB 1.658 33.473 31.823 -0.012 0.000 0.994 115 V HN 0.331 nan 8.190 nan 0.000 0.442 116 T N 0.475 115.026 114.554 -0.005 0.000 2.971 116 T HA 0.177 4.527 4.350 0.000 0.000 0.252 116 T C 0.015 174.711 174.700 -0.005 0.000 1.022 116 T CA 0.291 62.388 62.100 -0.005 0.000 0.980 116 T CB -0.026 68.841 68.868 -0.002 0.000 1.044 116 T HN 0.773 nan 8.240 nan 0.000 0.501 117 D N 1.475 121.871 120.400 -0.006 0.000 2.337 117 D HA 0.336 4.976 4.640 0.000 0.000 0.238 117 D C -1.033 175.263 176.300 -0.008 0.000 1.331 117 D CA -0.163 53.833 54.000 -0.006 0.000 0.967 117 D CB 1.023 41.821 40.800 -0.004 0.000 1.382 117 D HN 0.391 nan 8.370 nan 0.000 0.549 118 I N 0.951 121.514 120.570 -0.011 0.000 2.730 118 I HA 0.405 4.575 4.170 0.000 0.000 0.298 118 I C -0.421 175.686 176.117 -0.016 0.000 1.089 118 I CA -0.925 60.366 61.300 -0.014 0.000 1.041 118 I CB 2.958 40.946 38.000 -0.019 0.000 1.235 118 I HN -0.006 nan 8.210 nan 0.000 0.423 119 L N 4.385 125.598 121.223 -0.016 0.000 2.272 119 L HA 0.561 4.901 4.340 0.000 0.000 0.289 119 L C -0.318 176.540 176.870 -0.021 0.000 1.032 119 L CA -0.156 54.674 54.840 -0.016 0.000 0.810 119 L CB 1.671 43.722 42.059 -0.014 0.000 1.205 119 L HN 0.729 nan 8.230 nan 0.000 0.422 120 T N 0.135 114.676 114.554 -0.021 0.000 2.956 120 T HA 0.592 4.942 4.350 0.000 0.000 0.312 120 T C -0.955 173.732 174.700 -0.021 0.000 1.151 120 T CA -0.960 61.126 62.100 -0.024 0.000 1.024 120 T CB 2.460 71.311 68.868 -0.028 0.000 1.140 120 T HN 0.334 nan 8.240 nan 0.000 0.473 121 K N 1.517 121.905 120.400 -0.020 0.000 2.378 121 K HA 0.534 4.854 4.320 0.000 0.000 0.252 121 K C -0.978 175.612 176.600 -0.016 0.000 0.931 121 K CA -0.473 55.803 56.287 -0.017 0.000 0.794 121 K CB 1.914 34.406 32.500 -0.013 0.000 1.181 121 K HN 0.744 nan 8.250 nan 0.000 0.425 122 E N 3.500 123.692 120.200 -0.015 0.000 2.167 122 E HA 0.305 4.655 4.350 0.000 0.000 0.284 122 E C -0.762 175.835 176.600 -0.005 0.000 1.016 122 E CA -0.458 55.935 56.400 -0.011 0.000 0.817 122 E CB 1.011 30.702 29.700 -0.014 0.000 1.080 122 E HN 0.399 nan 8.360 nan 0.000 0.397 123 L N 2.979 124.202 121.223 0.000 0.000 2.356 123 L HA 0.570 4.910 4.340 0.000 0.000 0.277 123 L C 0.431 177.307 176.870 0.010 0.000 0.996 123 L CA -0.219 54.623 54.840 0.003 0.000 0.822 123 L CB 1.572 43.633 42.059 0.002 0.000 1.256 123 L HN 0.869 nan 8.230 nan 0.000 0.413 124 G N 1.886 110.691 108.800 0.009 0.000 2.512 124 G HA2 -0.240 3.720 3.960 0.000 0.000 0.210 124 G HA3 -0.240 3.720 3.960 0.000 0.000 0.210 124 G C -0.151 174.759 174.900 0.016 0.000 1.295 124 G CA -0.211 44.897 45.100 0.014 0.000 0.934 124 G HN 0.631 nan 8.290 nan 0.000 0.554 125 S N 0.725 116.438 115.700 0.022 0.000 3.205 125 S HA 0.029 4.499 4.470 0.000 0.000 0.381 125 S C 1.683 176.296 174.600 0.022 0.000 1.122 125 S CA 0.834 59.049 58.200 0.024 0.000 1.485 125 S CB -0.392 62.829 63.200 0.035 0.000 1.058 125 S HN 0.568 nan 8.310 nan 0.000 0.570 126 R N 3.240 123.746 120.500 0.010 0.000 2.526 126 R HA 0.004 4.344 4.340 0.000 0.000 0.223 126 R C 0.626 176.923 176.300 -0.005 0.000 1.250 126 R CA -0.088 56.013 56.100 0.001 0.000 1.227 126 R CB -0.558 29.740 30.300 -0.003 0.000 1.109 126 R HN 0.537 nan 8.270 nan 0.000 0.499 127 N N 2.244 120.947 118.700 0.005 0.000 2.442 127 N HA 0.008 4.748 4.740 0.000 0.000 0.265 127 N C -1.499 173.989 175.510 -0.036 0.000 1.138 127 N CA -1.569 51.478 53.050 -0.005 0.000 0.956 127 N CB 1.357 39.853 38.487 0.016 0.000 1.067 127 N HN -0.037 nan 8.380 nan 0.000 0.474 128 P HA -0.188 nan 4.420 nan 0.000 0.214 128 P C 1.567 178.735 177.300 -0.220 0.000 1.163 128 P CA 1.198 64.224 63.100 -0.124 0.000 0.889 128 P CB 0.306 31.941 31.700 -0.109 0.000 0.790 129 I N 0.590 121.003 120.570 -0.262 0.000 2.113 129 I HA -0.277 3.893 4.170 0.000 0.000 0.242 129 I C 2.442 178.315 176.117 -0.407 0.000 1.064 129 I CA 1.755 62.770 61.300 -0.475 0.000 1.320 129 I CB -1.429 36.322 38.000 -0.415 0.000 1.028 129 I HN -0.044 nan 8.210 nan 0.000 0.406 130 N N 0.369 119.031 118.700 -0.063 0.000 2.051 130 N HA -0.108 4.632 4.740 0.000 0.000 0.192 130 N C 2.056 177.560 175.510 -0.009 0.000 1.049 130 N CA 1.134 54.294 53.050 0.183 0.000 0.845 130 N CB -0.478 38.203 38.487 0.324 0.000 1.031 130 N HN 0.131 nan 8.380 nan 0.000 0.425 131 I N 2.066 122.622 120.570 -0.023 0.000 2.130 131 I HA -0.358 3.812 4.170 0.000 0.000 0.241 131 I C 2.298 178.332 176.117 -0.139 0.000 1.023 131 I CA 1.534 62.800 61.300 -0.057 0.000 1.293 131 I CB -1.329 36.636 38.000 -0.058 0.000 1.001 131 I HN 0.097 nan 8.210 nan 0.000 0.407 132 A N -0.273 122.420 122.820 -0.212 0.000 1.903 132 A HA -0.300 4.020 4.320 0.000 0.000 0.219 132 A C 2.327 179.757 177.584 -0.257 0.000 1.191 132 A CA 2.095 53.975 52.037 -0.260 0.000 0.638 132 A CB -1.394 17.381 19.000 -0.375 0.000 0.823 132 A HN 0.573 nan 8.150 nan 0.000 0.451 133 Y N -0.591 119.455 120.300 -0.423 0.000 2.207 133 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 133 Y C 2.928 178.366 175.900 -0.770 0.000 1.156 133 Y CA 0.433 58.097 58.100 -0.726 0.000 1.182 133 Y CB -0.163 37.531 38.460 -1.277 0.000 0.979 133 Y HN 0.437 nan 8.280 nan 0.000 0.521 134 A N -0.239 122.331 122.820 -0.415 0.000 1.854 134 A HA -0.171 4.149 4.320 0.000 0.000 0.214 134 A C 2.193 179.697 177.584 -0.133 0.000 1.192 134 A CA 2.015 53.924 52.037 -0.214 0.000 0.611 134 A CB -1.280 17.691 19.000 -0.048 0.000 0.832 134 A HN 0.336 nan 8.150 nan 0.000 0.442 135 T N 0.164 114.648 114.554 -0.117 0.000 2.592 135 T HA -0.261 4.089 4.350 0.000 0.000 0.267 135 T C 1.996 176.648 174.700 -0.081 0.000 1.060 135 T CA 2.001 64.048 62.100 -0.088 0.000 1.167 135 T CB -0.345 68.466 68.868 -0.095 0.000 0.863 135 T HN 0.275 nan 8.240 nan 0.000 0.431 136 M N 0.827 120.372 119.600 -0.091 0.000 2.286 136 M HA -0.090 4.390 4.480 0.000 0.000 0.262 136 M C 2.388 178.652 176.300 -0.059 0.000 1.071 136 M CA 1.556 56.817 55.300 -0.065 0.000 1.091 136 M CB -1.362 31.212 32.600 -0.043 0.000 1.260 136 M HN 0.160 nan 8.290 nan 0.000 0.442 137 E N 0.186 120.335 120.200 -0.084 0.000 2.233 137 E HA -0.229 4.121 4.350 0.000 0.000 0.210 137 E C 1.821 178.403 176.600 -0.029 0.000 1.046 137 E CA 1.695 58.060 56.400 -0.058 0.000 0.844 137 E CB -0.329 29.326 29.700 -0.075 0.000 0.741 137 E HN 0.507 nan 8.360 nan 0.000 0.465 138 A N 0.924 123.722 122.820 -0.038 0.000 1.829 138 A HA -0.214 4.106 4.320 0.000 0.000 0.216 138 A C 2.498 180.074 177.584 -0.014 0.000 1.207 138 A CA 1.945 53.965 52.037 -0.027 0.000 0.622 138 A CB -1.141 17.835 19.000 -0.040 0.000 0.846 138 A HN 0.294 nan 8.150 nan 0.000 0.447 139 L N -1.017 120.195 121.223 -0.018 0.000 2.034 139 L HA -0.325 4.015 4.340 0.000 0.000 0.217 139 L C 2.772 179.649 176.870 0.011 0.000 1.077 139 L CA 2.035 56.873 54.840 -0.003 0.000 0.769 139 L CB -0.735 41.317 42.059 -0.012 0.000 0.890 139 L HN 0.398 nan 8.230 nan 0.000 0.435 140 R N -0.263 120.239 120.500 0.003 0.000 2.204 140 R HA -0.249 4.091 4.340 0.000 0.000 0.253 140 R C 2.269 178.584 176.300 0.025 0.000 1.172 140 R CA 1.824 57.930 56.100 0.010 0.000 0.994 140 R CB -0.301 30.001 30.300 0.002 0.000 0.874 140 R HN 0.625 nan 8.270 nan 0.000 0.462 141 Q N 0.033 119.854 119.800 0.035 0.000 2.134 141 Q HA 0.107 4.447 4.340 0.000 0.000 0.195 141 Q C 0.563 176.627 176.000 0.106 0.000 0.958 141 Q CA -0.116 55.724 55.803 0.061 0.000 0.840 141 Q CB 0.098 28.873 28.738 0.062 0.000 0.918 141 Q HN 0.232 nan 8.270 nan 0.000 0.467 142 L N 2.422 123.726 121.223 0.135 0.000 3.088 142 L HA -0.210 4.130 4.340 0.000 0.000 0.376 142 L C 0.030 176.978 176.870 0.129 0.000 1.239 142 L CA 0.756 55.732 54.840 0.226 0.000 0.807 142 L CB -0.126 42.010 42.059 0.128 0.000 1.047 142 L HN 0.246 nan 8.230 nan 0.000 0.635 143 R N 1.145 121.667 120.500 0.037 0.000 2.566 143 R HA 0.397 4.737 4.340 0.000 0.000 0.271 143 R C -0.778 175.437 176.300 -0.142 0.000 1.071 143 R CA -0.763 55.280 56.100 -0.096 0.000 0.915 143 R CB 1.691 31.896 30.300 -0.158 0.000 1.228 143 R HN 0.512 nan 8.270 nan 0.000 0.449 144 T N 1.545 116.055 114.554 -0.074 0.000 2.882 144 T HA 0.124 4.474 4.350 0.000 0.000 0.287 144 T C 1.466 176.120 174.700 -0.076 0.000 1.014 144 T CA -0.558 61.507 62.100 -0.058 0.000 1.049 144 T CB 1.399 70.252 68.868 -0.025 0.000 1.001 144 T HN 0.483 nan 8.240 nan 0.000 0.525 145 K N 0.694 121.060 120.400 -0.057 0.000 2.218 145 K HA -0.166 4.154 4.320 0.000 0.000 0.205 145 K C 2.003 178.579 176.600 -0.040 0.000 1.046 145 K CA 1.281 57.538 56.287 -0.050 0.000 0.933 145 K CB -0.329 32.154 32.500 -0.028 0.000 0.728 145 K HN 0.632 nan 8.250 nan 0.000 0.454 146 A N 2.287 125.088 122.820 -0.033 0.000 1.819 146 A HA -0.190 4.130 4.320 0.000 0.000 0.215 146 A C 1.605 179.171 177.584 -0.029 0.000 1.226 146 A CA 1.804 53.827 52.037 -0.024 0.000 0.608 146 A CB -1.013 17.977 19.000 -0.017 0.000 0.877 146 A HN 0.580 nan 8.150 nan 0.000 0.452 147 D N 0.341 120.722 120.400 -0.031 0.000 2.170 147 D HA -0.182 4.458 4.640 0.000 0.000 0.193 147 D C 1.699 177.975 176.300 -0.040 0.000 1.004 147 D CA 1.667 55.649 54.000 -0.031 0.000 0.860 147 D CB -1.272 39.509 40.800 -0.031 0.000 0.931 147 D HN 0.203 nan 8.370 nan 0.000 0.448 148 V N 0.748 120.626 119.914 -0.060 0.000 2.287 148 V HA -0.278 3.842 4.120 0.000 0.000 0.248 148 V C 2.578 178.647 176.094 -0.041 0.000 1.053 148 V CA 2.176 64.437 62.300 -0.066 0.000 1.027 148 V CB -0.717 31.050 31.823 -0.094 0.000 0.646 148 V HN 0.283 nan 8.190 nan 0.000 0.447 149 E N 0.435 120.614 120.200 -0.035 0.000 2.017 149 E HA -0.294 4.056 4.350 0.000 0.000 0.193 149 E C 2.372 178.961 176.600 -0.019 0.000 0.997 149 E CA 1.680 58.066 56.400 -0.024 0.000 0.804 149 E CB -0.143 29.545 29.700 -0.020 0.000 0.757 149 E HN 0.451 nan 8.360 nan 0.000 0.448 150 R N 0.514 121.003 120.500 -0.018 0.000 2.154 150 R HA -0.218 4.122 4.340 0.000 0.000 0.236 150 R C 2.529 178.822 176.300 -0.013 0.000 1.121 150 R CA 2.072 58.164 56.100 -0.014 0.000 0.915 150 R CB -0.896 29.396 30.300 -0.013 0.000 0.856 150 R HN 0.320 nan 8.270 nan 0.000 0.431 151 L N 0.967 122.180 121.223 -0.016 0.000 2.034 151 L HA -0.265 4.075 4.340 0.000 0.000 0.217 151 L C 2.405 179.268 176.870 -0.012 0.000 1.077 151 L CA 2.359 57.190 54.840 -0.014 0.000 0.769 151 L CB -0.793 41.255 42.059 -0.019 0.000 0.890 151 L HN 0.438 nan 8.230 nan 0.000 0.435 152 R N -0.375 120.116 120.500 -0.015 0.000 2.276 152 R HA -0.032 4.308 4.340 0.000 0.000 0.196 152 R C 1.063 177.358 176.300 -0.009 0.000 0.961 152 R CA -0.015 56.078 56.100 -0.012 0.000 1.024 152 R CB 0.229 30.520 30.300 -0.014 0.000 0.940 152 R HN 0.236 nan 8.270 nan 0.000 0.480 153 K N -0.082 120.313 120.400 -0.010 0.000 2.120 153 K HA 0.233 4.553 4.320 0.000 0.000 0.245 153 K C -0.034 176.563 176.600 -0.006 0.000 1.024 153 K CA 0.579 56.862 56.287 -0.008 0.000 0.906 153 K CB 0.560 33.056 32.500 -0.008 0.000 1.051 153 K HN 0.205 nan 8.250 nan 0.000 0.491 154 G N 0.000 108.797 108.800 -0.004 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925