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 3f1e_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 DATA SEQUENCE E 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 0.000 176.150 176.300 -0.249 0.000 2.045 5 D CA 0.000 53.869 54.000 -0.218 0.000 0.868 5 D CB 0.000 40.562 40.800 -0.397 0.000 0.688 6 F N 1.935 121.897 119.950 0.021 0.000 2.098 6 F HA 0.507 5.034 4.527 0.000 0.000 0.215 6 F C 1.184 176.995 175.800 0.019 0.000 0.812 6 F CA -0.207 57.805 58.000 0.020 0.000 1.147 6 F CB -0.123 38.891 39.000 0.023 0.000 2.069 6 F HN -0.209 nan 8.300 nan 0.000 0.613 7 E N -0.283 120.079 120.200 0.269 0.000 2.232 7 E HA 0.303 4.653 4.350 0.000 0.000 0.265 7 E C -1.410 175.267 176.600 0.129 0.000 1.001 7 E CA -0.523 55.963 56.400 0.143 0.000 0.870 7 E CB 1.366 31.127 29.700 0.100 0.000 1.175 7 E HN 0.435 nan 8.360 nan 0.000 0.407 8 E N 1.932 122.185 120.200 0.087 0.000 2.292 8 E HA 0.434 4.784 4.350 0.000 0.000 0.272 8 E C -1.586 175.045 176.600 0.052 0.000 0.881 8 E CA -0.740 55.704 56.400 0.074 0.000 0.754 8 E CB 1.226 30.972 29.700 0.076 0.000 1.201 8 E HN 0.333 nan 8.360 nan 0.000 0.425 9 K N 4.664 125.092 120.400 0.046 0.000 2.582 9 K HA 0.194 4.514 4.320 0.000 0.000 0.259 9 K C -1.016 175.606 176.600 0.036 0.000 0.973 9 K CA -0.681 55.628 56.287 0.036 0.000 0.880 9 K CB 0.982 33.502 32.500 0.032 0.000 1.310 9 K HN 0.516 nan 8.250 nan 0.000 0.443 10 M N 5.004 124.623 119.600 0.032 0.000 2.367 10 M HA 0.313 4.793 4.480 0.000 0.000 0.339 10 M C 0.062 176.382 176.300 0.034 0.000 1.177 10 M CA -0.322 54.999 55.300 0.034 0.000 1.068 10 M CB 0.552 33.167 32.600 0.025 0.000 1.602 10 M HN 0.594 nan 8.290 nan 0.000 0.457 11 I N 2.118 122.715 120.570 0.044 0.000 2.731 11 I HA 0.208 4.378 4.170 0.000 0.000 0.260 11 I C 0.694 176.834 176.117 0.039 0.000 1.138 11 I CA 0.682 62.007 61.300 0.042 0.000 1.461 11 I CB -0.754 37.277 38.000 0.052 0.000 1.128 11 I HN 0.728 nan 8.210 nan 0.000 0.438 12 L N -0.439 120.813 121.223 0.047 0.000 2.710 12 L HA 0.585 4.925 4.340 0.000 0.000 0.260 12 L C -1.632 175.260 176.870 0.036 0.000 0.993 12 L CA -0.822 54.042 54.840 0.042 0.000 0.877 12 L CB 2.060 44.147 42.059 0.047 0.000 1.461 12 L HN -0.120 nan 8.230 nan 0.000 0.413 13 I N 2.105 122.695 120.570 0.035 0.000 2.649 13 I HA 0.423 4.593 4.170 0.000 0.000 0.275 13 I C -0.057 176.089 176.117 0.049 0.000 1.153 13 I CA -0.065 61.261 61.300 0.045 0.000 1.069 13 I CB 1.145 39.182 38.000 0.063 0.000 1.227 13 I HN 0.750 nan 8.210 nan 0.000 0.505 14 R N 3.516 124.028 120.500 0.020 0.000 2.457 14 R HA 0.689 5.030 4.340 0.000 0.000 0.284 14 R C -0.035 176.178 176.300 -0.145 0.000 1.024 14 R CA -0.829 55.252 56.100 -0.033 0.000 1.025 14 R CB 1.356 31.651 30.300 -0.010 0.000 1.063 14 R HN 0.323 nan 8.270 nan 0.000 0.493 15 R N 2.366 122.696 120.500 -0.282 0.000 2.233 15 R HA 0.113 4.453 4.340 0.000 0.000 0.334 15 R C -0.400 175.726 176.300 -0.290 0.000 1.037 15 R CA -0.246 55.485 56.100 -0.615 0.000 0.920 15 R CB 0.867 30.671 30.300 -0.827 0.000 1.137 15 R HN 0.968 nan 8.270 nan 0.000 0.492 16 T N 0.814 115.255 114.554 -0.188 0.000 2.729 16 T HA 0.697 5.047 4.350 0.000 0.000 0.298 16 T C 0.200 174.933 174.700 0.055 0.000 1.013 16 T CA -0.232 61.844 62.100 -0.040 0.000 0.957 16 T CB 1.480 70.343 68.868 -0.008 0.000 1.130 16 T HN 0.608 nan 8.240 nan 0.000 0.526 17 A N 0.472 123.317 122.820 0.040 0.000 2.557 17 A HA 0.868 5.188 4.320 0.000 0.000 0.292 17 A C -1.137 176.386 177.584 -0.101 0.000 1.139 17 A CA -1.379 50.639 52.037 -0.032 0.000 0.665 17 A CB 1.244 20.253 19.000 0.014 0.000 1.285 17 A HN 1.292 nan 8.150 nan 0.000 0.433 18 R N -0.560 119.821 120.500 -0.198 0.000 2.604 18 R HA 0.649 4.990 4.340 0.000 0.000 0.261 18 R C -1.247 174.956 176.300 -0.161 0.000 1.080 18 R CA -0.862 55.157 56.100 -0.134 0.000 0.917 18 R CB 0.771 31.014 30.300 -0.095 0.000 1.252 18 R HN 0.495 nan 8.270 nan 0.000 0.456 19 M N 1.856 121.392 119.600 -0.105 0.000 2.227 19 M HA 0.426 4.906 4.480 0.000 0.000 0.316 19 M C -0.293 175.961 176.300 -0.078 0.000 1.144 19 M CA 0.170 55.414 55.300 -0.094 0.000 1.121 19 M CB 0.928 33.490 32.600 -0.062 0.000 1.440 19 M HN 0.753 nan 8.290 nan 0.000 0.473 20 Q N 0.737 120.496 119.800 -0.069 0.000 2.774 20 Q HA 0.343 4.683 4.340 0.000 0.000 0.232 20 Q C -1.672 174.301 176.000 -0.044 0.000 0.985 20 Q CA -0.322 55.449 55.803 -0.052 0.000 1.058 20 Q CB 1.307 30.011 28.738 -0.057 0.000 1.789 20 Q HN 0.912 nan 8.270 nan 0.000 0.487 21 A N 1.294 124.096 122.820 -0.030 0.000 2.615 21 A HA 0.318 4.639 4.320 0.000 0.000 0.240 21 A C 1.344 178.913 177.584 -0.023 0.000 1.003 21 A CA 2.069 54.092 52.037 -0.023 0.000 0.778 21 A CB -0.746 18.244 19.000 -0.016 0.000 0.907 21 A HN 1.918 nan 8.150 nan 0.000 0.507 22 G N 0.933 109.721 108.800 -0.020 0.000 2.205 22 G HA2 0.238 4.198 3.960 0.000 0.000 0.261 22 G HA3 0.238 4.198 3.960 0.000 0.000 0.261 22 G C 1.399 176.287 174.900 -0.020 0.000 0.980 22 G CA 0.952 46.043 45.100 -0.015 0.000 0.632 22 G HN 3.037 nan 8.290 nan 0.000 0.533 23 G N -1.053 107.725 108.800 -0.037 0.000 2.367 23 G HA2 0.660 4.620 3.960 0.000 0.000 0.272 23 G HA3 0.660 4.620 3.960 0.000 0.000 0.272 23 G C -1.057 173.780 174.900 -0.105 0.000 1.271 23 G CA 0.202 45.272 45.100 -0.051 0.000 0.893 23 G HN 1.327 nan 8.290 nan 0.000 0.485 24 R N -0.247 120.150 120.500 -0.173 0.000 2.538 24 R HA 0.829 5.169 4.340 0.000 0.000 0.292 24 R C -0.819 175.097 176.300 -0.640 0.000 1.008 24 R CA -1.019 54.866 56.100 -0.357 0.000 0.896 24 R CB 2.241 32.321 30.300 -0.368 0.000 1.187 24 R HN 0.429 nan 8.270 nan 0.000 0.440 25 R N 1.569 121.720 120.500 -0.582 0.000 2.674 25 R HA 0.592 4.933 4.340 0.000 0.000 0.266 25 R C -0.989 174.871 176.300 -0.733 0.000 1.016 25 R CA -0.430 55.340 56.100 -0.550 0.000 1.062 25 R CB 0.828 31.036 30.300 -0.154 0.000 1.142 25 R HN 0.495 nan 8.270 nan 0.000 0.517 26 F N -0.664 119.302 119.950 0.026 0.000 2.561 26 F HA 0.573 5.100 4.527 0.000 0.000 0.313 26 F C 0.477 176.311 175.800 0.056 0.000 1.126 26 F CA -1.033 56.951 58.000 -0.027 0.000 0.918 26 F CB 1.431 40.346 39.000 -0.142 0.000 1.199 26 F HN 0.112 nan 8.300 nan 0.000 0.444 27 R N 0.743 121.350 120.500 0.179 0.000 2.527 27 R HA 0.695 5.035 4.340 0.000 0.000 0.243 27 R C -1.567 174.810 176.300 0.128 0.000 1.206 27 R CA -0.810 55.425 56.100 0.225 0.000 1.134 27 R CB 0.763 31.141 30.300 0.129 0.000 1.347 27 R HN 0.528 nan 8.270 nan 0.000 0.580 28 F N -0.311 119.645 119.950 0.010 0.000 2.745 28 F HA 0.282 4.809 4.527 0.000 0.000 0.343 28 F C 0.558 176.290 175.800 -0.113 0.000 1.196 28 F CA -0.607 57.375 58.000 -0.031 0.000 1.021 28 F CB 1.702 40.679 39.000 -0.039 0.000 1.297 28 F HN 0.598 nan 8.300 nan 0.000 0.486 29 G N 1.839 110.623 108.800 -0.026 0.000 2.559 29 G HA2 0.452 4.413 3.960 0.000 0.000 0.235 29 G HA3 0.452 4.413 3.960 0.000 0.000 0.235 29 G C -0.765 173.992 174.900 -0.238 0.000 1.266 29 G CA 0.123 45.095 45.100 -0.214 0.000 0.847 29 G HN 1.013 nan 8.290 nan 0.000 0.583 30 A N 1.684 124.179 122.820 -0.542 0.000 2.538 30 A HA 0.477 4.798 4.320 0.000 0.000 0.293 30 A C -0.787 176.618 177.584 -0.298 0.000 1.065 30 A CA -0.486 51.382 52.037 -0.282 0.000 0.936 30 A CB 0.457 19.350 19.000 -0.178 0.000 1.481 30 A HN 0.752 nan 8.150 nan 0.000 0.394 31 L N 3.104 124.308 121.223 -0.031 0.000 2.289 31 L HA 0.795 5.135 4.340 0.000 0.000 0.285 31 L C -0.986 175.934 176.870 0.083 0.000 1.049 31 L CA -0.684 54.247 54.840 0.152 0.000 0.804 31 L CB 1.573 43.823 42.059 0.319 0.000 1.195 31 L HN 0.480 nan 8.230 nan 0.000 0.428 32 V N 4.782 124.746 119.914 0.083 0.000 2.841 32 V HA 0.488 4.608 4.120 0.000 0.000 0.310 32 V C -0.361 175.770 176.094 0.062 0.000 1.090 32 V CA -0.667 61.669 62.300 0.060 0.000 0.930 32 V CB 2.333 34.185 31.823 0.048 0.000 1.014 32 V HN 0.434 nan 8.190 nan 0.000 0.425 33 V N 3.688 123.630 119.914 0.047 0.000 2.769 33 V HA 0.761 4.882 4.120 0.000 0.000 0.312 33 V C -0.530 175.575 176.094 0.018 0.000 1.058 33 V CA -0.607 61.710 62.300 0.028 0.000 0.952 33 V CB 2.175 34.012 31.823 0.023 0.000 1.019 33 V HN 0.613 nan 8.190 nan 0.000 0.445 34 V N 1.371 121.273 119.914 -0.019 0.000 2.851 34 V HA 0.965 5.085 4.120 0.000 0.000 0.307 34 V C 0.079 176.100 176.094 -0.121 0.000 1.129 34 V CA 0.107 62.389 62.300 -0.031 0.000 0.932 34 V CB 2.013 33.819 31.823 -0.028 0.000 1.024 34 V HN 1.174 nan 8.190 nan 0.000 0.426 35 G N 2.080 110.855 108.800 -0.042 0.000 2.632 35 G HA2 0.505 4.465 3.960 0.000 0.000 0.292 35 G HA3 0.505 4.465 3.960 0.000 0.000 0.292 35 G C -0.554 174.428 174.900 0.137 0.000 1.465 35 G CA 0.046 45.116 45.100 -0.051 0.000 0.824 35 G HN 0.670 nan 8.290 nan 0.000 0.509 36 D N -0.760 119.750 120.400 0.184 0.000 2.340 36 D HA 0.007 4.647 4.640 0.000 0.000 0.220 36 D C 0.954 177.322 176.300 0.113 0.000 1.039 36 D CA -0.513 53.623 54.000 0.227 0.000 0.866 36 D CB -0.033 40.933 40.800 0.277 0.000 0.913 36 D HN 0.588 nan 8.370 nan 0.000 0.523 37 R N -0.385 120.160 120.500 0.075 0.000 3.336 37 R HA -0.221 4.119 4.340 0.000 0.000 0.260 37 R C 0.056 176.381 176.300 0.042 0.000 1.032 37 R CA 0.905 57.033 56.100 0.047 0.000 0.693 37 R CB -2.352 27.974 30.300 0.044 0.000 1.134 37 R HN 0.458 nan 8.270 nan 0.000 0.433 38 Q N -1.658 118.168 119.800 0.043 0.000 1.992 38 Q HA 0.143 4.483 4.340 0.000 0.000 0.207 38 Q C 0.619 176.640 176.000 0.034 0.000 0.786 38 Q CA 0.567 56.393 55.803 0.039 0.000 0.943 38 Q CB 0.593 29.361 28.738 0.050 0.000 1.306 38 Q HN 0.527 nan 8.270 nan 0.000 0.376 39 G N 1.075 109.888 108.800 0.022 0.000 2.349 39 G HA2 -0.195 3.765 3.960 0.000 0.000 0.213 39 G HA3 -0.195 3.765 3.960 0.000 0.000 0.213 39 G C -0.081 174.819 174.900 -0.000 0.000 1.044 39 G CA -0.446 44.660 45.100 0.011 0.000 0.633 39 G HN 0.131 nan 8.290 nan 0.000 0.506 40 R N 0.962 121.467 120.500 0.008 0.000 2.267 40 R HA 0.620 4.960 4.340 0.000 0.000 0.319 40 R C -0.194 176.040 176.300 -0.111 0.000 1.067 40 R CA 0.149 56.228 56.100 -0.035 0.000 0.936 40 R CB 1.007 31.317 30.300 0.017 0.000 1.006 40 R HN 0.479 nan 8.270 nan 0.000 0.452 41 V N 0.376 120.210 119.914 -0.133 0.000 3.049 41 V HA 0.830 4.950 4.120 0.000 0.000 0.309 41 V C 0.116 176.116 176.094 -0.157 0.000 1.148 41 V CA -1.142 61.068 62.300 -0.150 0.000 0.990 41 V CB 2.647 34.424 31.823 -0.077 0.000 1.039 41 V HN 0.834 nan 8.190 nan 0.000 0.430 42 G N 1.539 110.245 108.800 -0.156 0.000 2.760 42 G HA2 0.614 4.574 3.960 0.000 0.000 0.296 42 G HA3 0.614 4.574 3.960 0.000 0.000 0.296 42 G C -1.905 172.956 174.900 -0.066 0.000 1.427 42 G CA -0.554 44.475 45.100 -0.118 0.000 1.109 42 G HN 0.819 nan 8.290 nan 0.000 0.553 43 L N 1.810 123.012 121.223 -0.036 0.000 2.360 43 L HA 0.963 5.303 4.340 0.000 0.000 0.271 43 L C 0.365 177.251 176.870 0.028 0.000 1.057 43 L CA -0.483 54.360 54.840 0.005 0.000 0.803 43 L CB 1.920 43.986 42.059 0.012 0.000 1.207 43 L HN 0.766 nan 8.230 nan 0.000 0.445 44 G N 2.447 111.294 108.800 0.078 0.000 2.746 44 G HA2 0.483 4.443 3.960 0.000 0.000 0.297 44 G HA3 0.483 4.443 3.960 0.000 0.000 0.297 44 G C -2.243 172.744 174.900 0.146 0.000 1.426 44 G CA -0.353 44.810 45.100 0.104 0.000 0.989 44 G HN 0.454 nan 8.290 nan 0.000 0.520 45 F N 2.491 122.383 119.950 -0.098 0.000 2.610 45 F HA 0.657 5.184 4.527 0.000 0.000 0.355 45 F C 0.390 176.028 175.800 -0.269 0.000 1.140 45 F CA -0.597 57.346 58.000 -0.094 0.000 1.037 45 F CB 1.501 40.518 39.000 0.028 0.000 1.287 45 F HN 0.683 nan 8.300 nan 0.000 0.457 46 G N 3.934 112.410 108.800 -0.539 0.000 2.434 46 G HA2 0.640 4.601 3.960 0.000 0.000 0.330 46 G HA3 0.640 4.601 3.960 0.000 0.000 0.330 46 G C -1.533 173.092 174.900 -0.459 0.000 1.155 46 G CA -0.731 44.079 45.100 -0.484 0.000 0.917 46 G HN 0.488 nan 8.290 nan 0.000 0.493 47 K N -0.590 119.665 120.400 -0.242 0.000 2.498 47 K HA 0.796 5.116 4.320 0.000 0.000 0.254 47 K C -0.510 176.085 176.600 -0.008 0.000 0.933 47 K CA -0.221 55.993 56.287 -0.121 0.000 0.806 47 K CB 2.545 35.011 32.500 -0.058 0.000 1.301 47 K HN 1.033 nan 8.250 nan 0.000 0.432 48 A N 1.905 124.756 122.820 0.051 0.000 2.550 48 A HA 0.438 4.758 4.320 0.000 0.000 0.295 48 A C -2.727 174.930 177.584 0.122 0.000 1.001 48 A CA -1.106 50.973 52.037 0.071 0.000 0.660 48 A CB 0.533 19.553 19.000 0.034 0.000 1.308 48 A HN 0.453 nan 8.150 nan 0.000 0.426 49 P HA 0.192 nan 4.420 nan 0.000 0.259 49 P C -0.272 177.002 177.300 -0.043 0.000 1.307 49 P CA 1.188 64.375 63.100 0.145 0.000 0.768 49 P CB 0.152 31.914 31.700 0.105 0.000 1.199 50 E N -1.397 118.694 120.200 -0.181 0.000 2.304 50 E HA 0.178 4.528 4.350 0.000 0.000 0.277 50 E C 0.747 177.086 176.600 -0.435 0.000 0.898 50 E CA -0.550 55.635 56.400 -0.358 0.000 0.764 50 E CB 1.059 30.655 29.700 -0.173 0.000 1.216 50 E HN -0.324 nan 8.360 nan 0.000 0.419 51 V N 4.457 123.981 119.914 -0.650 0.000 2.233 51 V HA -0.113 4.007 4.120 0.000 0.000 0.247 51 V C -1.170 174.813 176.094 -0.185 0.000 1.050 51 V CA 1.813 63.867 62.300 -0.409 0.000 1.010 51 V CB -1.593 30.021 31.823 -0.348 0.000 0.637 51 V HN 0.639 nan 8.190 nan 0.000 0.444 52 P HA -0.127 nan 4.420 nan 0.000 0.213 52 P C 2.110 179.373 177.300 -0.062 0.000 1.170 52 P CA 1.421 64.470 63.100 -0.086 0.000 0.898 52 P CB -0.162 31.492 31.700 -0.077 0.000 0.787 53 L N -1.070 120.112 121.223 -0.069 0.000 2.089 53 L HA -0.282 4.058 4.340 0.000 0.000 0.213 53 L C 2.464 179.323 176.870 -0.018 0.000 1.079 53 L CA 1.859 56.679 54.840 -0.033 0.000 0.758 53 L CB -1.139 40.899 42.059 -0.035 0.000 0.891 53 L HN -0.024 nan 8.230 nan 0.000 0.433 54 A N -0.230 122.560 122.820 -0.050 0.000 1.858 54 A HA -0.162 4.158 4.320 0.000 0.000 0.216 54 A C 2.278 179.836 177.584 -0.043 0.000 1.190 54 A CA 2.002 54.010 52.037 -0.049 0.000 0.617 54 A CB -0.928 18.041 19.000 -0.051 0.000 0.827 54 A HN 0.284 nan 8.150 nan 0.000 0.443 55 V N -1.164 118.729 119.914 -0.035 0.000 2.343 55 V HA -0.341 3.779 4.120 0.000 0.000 0.247 55 V C 2.555 178.665 176.094 0.027 0.000 1.051 55 V CA 2.314 64.607 62.300 -0.012 0.000 1.036 55 V CB -1.508 30.310 31.823 -0.009 0.000 0.654 55 V HN 0.704 nan 8.190 nan 0.000 0.451 56 Q N 0.718 120.535 119.800 0.029 0.000 2.045 56 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 56 Q C 2.439 178.513 176.000 0.123 0.000 0.991 56 Q CA 2.385 58.224 55.803 0.059 0.000 0.851 56 Q CB -0.209 28.551 28.738 0.036 0.000 0.911 56 Q HN 0.665 nan 8.270 nan 0.000 0.418 57 K N -0.330 120.150 120.400 0.133 0.000 2.063 57 K HA -0.143 4.177 4.320 0.000 0.000 0.208 57 K C 2.062 178.865 176.600 0.338 0.000 1.048 57 K CA 1.067 57.513 56.287 0.266 0.000 0.928 57 K CB -0.197 32.425 32.500 0.204 0.000 0.713 57 K HN 0.329 nan 8.250 nan 0.000 0.442 58 A N 0.996 123.888 122.820 0.120 0.000 2.019 58 A HA -0.097 4.223 4.320 0.000 0.000 0.219 58 A C 2.312 180.008 177.584 0.187 0.000 1.164 58 A CA 1.872 53.958 52.037 0.082 0.000 0.644 58 A CB -0.909 18.082 19.000 -0.015 0.000 0.805 58 A HN 0.447 nan 8.150 nan 0.000 0.449 59 G N -1.478 107.434 108.800 0.186 0.000 2.418 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 59 G C 1.543 176.598 174.900 0.259 0.000 1.158 59 G CA 1.242 46.454 45.100 0.186 0.000 0.771 59 G HN 0.532 nan 8.290 nan 0.000 0.545 60 Y N 0.998 121.386 120.300 0.146 0.000 2.145 60 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 60 Y C 2.537 178.466 175.900 0.050 0.000 1.145 60 Y CA 0.955 59.097 58.100 0.069 0.000 1.148 60 Y CB -0.809 37.651 38.460 0.000 0.000 0.981 60 Y HN 0.352 nan 8.280 nan 0.000 0.507 61 Y N -0.232 120.006 120.300 -0.104 0.000 2.274 61 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 61 Y C 2.704 178.544 175.900 -0.102 0.000 1.145 61 Y CA 1.009 58.992 58.100 -0.195 0.000 1.203 61 Y CB -0.821 37.582 38.460 -0.094 0.000 0.984 61 Y HN 0.195 nan 8.280 nan 0.000 0.533 62 A N 1.039 123.944 122.820 0.141 0.000 1.841 62 A HA -0.256 4.064 4.320 0.000 0.000 0.216 62 A C 2.169 179.747 177.584 -0.011 0.000 1.199 62 A CA 2.090 54.161 52.037 0.056 0.000 0.621 62 A CB -0.724 18.312 19.000 0.061 0.000 0.835 62 A HN 0.433 nan 8.150 nan 0.000 0.445 63 R N -1.067 119.447 120.500 0.023 0.000 2.193 63 R HA -0.102 4.239 4.340 0.000 0.000 0.229 63 R C 2.282 178.577 176.300 -0.007 0.000 1.110 63 R CA 1.242 57.347 56.100 0.008 0.000 0.988 63 R CB -0.257 30.160 30.300 0.194 0.000 0.871 63 R HN 0.534 nan 8.270 nan 0.000 0.458 64 R N 2.026 122.498 120.500 -0.047 0.000 2.089 64 R HA -0.100 4.240 4.340 0.000 0.000 0.222 64 R C 0.479 176.737 176.300 -0.070 0.000 1.151 64 R CA 1.542 57.586 56.100 -0.094 0.000 0.908 64 R CB -0.813 29.340 30.300 -0.244 0.000 0.813 64 R HN 0.038 nan 8.270 nan 0.000 0.440 65 N N 1.112 119.772 118.700 -0.067 0.000 2.427 65 N HA 0.027 4.767 4.740 0.000 0.000 0.269 65 N C -0.928 174.541 175.510 -0.069 0.000 1.235 65 N CA 0.428 53.443 53.050 -0.058 0.000 0.934 65 N CB 0.264 38.719 38.487 -0.053 0.000 1.121 65 N HN 0.224 nan 8.380 nan 0.000 0.480 66 M N 2.227 121.787 119.600 -0.068 0.000 2.745 66 M HA 0.552 5.032 4.480 0.000 0.000 0.290 66 M C -1.086 175.177 176.300 -0.062 0.000 1.262 66 M CA -1.129 54.119 55.300 -0.087 0.000 0.795 66 M CB 1.465 34.002 32.600 -0.104 0.000 1.758 66 M HN 0.235 nan 8.290 nan 0.000 0.461 67 V N 1.753 121.628 119.914 -0.064 0.000 2.809 67 V HA 0.311 4.432 4.120 0.000 0.000 0.290 67 V C -1.668 174.405 176.094 -0.035 0.000 1.305 67 V CA -0.639 61.637 62.300 -0.041 0.000 0.939 67 V CB 2.084 33.887 31.823 -0.034 0.000 1.081 67 V HN 0.897 nan 8.190 nan 0.000 0.439 68 E N 5.700 125.888 120.200 -0.019 0.000 2.373 68 E HA 0.589 4.939 4.350 0.000 0.000 0.267 68 E C -0.608 175.987 176.600 -0.009 0.000 1.032 68 E CA -0.417 55.977 56.400 -0.009 0.000 0.889 68 E CB 1.500 31.202 29.700 0.003 0.000 0.984 68 E HN 0.516 nan 8.360 nan 0.000 0.425 69 V N 3.666 123.575 119.914 -0.008 0.000 2.482 69 V HA 0.318 4.438 4.120 0.000 0.000 0.295 69 V C -2.228 173.861 176.094 -0.009 0.000 1.026 69 V CA -1.902 60.391 62.300 -0.012 0.000 0.856 69 V CB 1.915 33.727 31.823 -0.018 0.000 1.001 69 V HN 0.741 nan 8.190 nan 0.000 0.424 70 P HA 0.166 nan 4.420 nan 0.000 0.263 70 P C -0.654 176.638 177.300 -0.014 0.000 1.345 70 P CA 0.149 63.246 63.100 -0.005 0.000 1.119 70 P CB 0.256 31.956 31.700 0.001 0.000 1.363 71 L N 3.447 124.666 121.223 -0.007 0.000 2.265 71 L HA 0.241 4.582 4.340 0.000 0.000 0.288 71 L C 0.924 177.792 176.870 -0.003 0.000 1.058 71 L CA -0.380 54.455 54.840 -0.009 0.000 0.809 71 L CB 0.979 43.036 42.059 -0.003 0.000 1.179 71 L HN 0.126 nan 8.230 nan 0.000 0.429 72 Q N 4.294 124.090 119.800 -0.006 0.000 2.810 72 Q HA 0.181 4.521 4.340 0.000 0.000 0.236 72 Q C 0.091 176.091 176.000 0.000 0.000 1.278 72 Q CA 0.205 56.007 55.803 -0.001 0.000 1.065 72 Q CB -0.050 28.688 28.738 0.000 0.000 1.364 72 Q HN 0.544 nan 8.270 nan 0.000 0.570 73 N N 1.355 120.057 118.700 0.002 0.000 2.780 73 N HA -0.257 4.483 4.740 0.000 0.000 0.248 73 N C 0.383 175.894 175.510 0.002 0.000 1.102 73 N CA 0.380 53.432 53.050 0.003 0.000 0.697 73 N CB -0.691 37.799 38.487 0.004 0.000 1.028 73 N HN 0.843 nan 8.380 nan 0.000 0.554 74 G N -1.673 107.127 108.800 0.000 0.000 2.195 74 G HA2 -0.292 3.669 3.960 0.000 0.000 0.246 74 G HA3 -0.292 3.669 3.960 0.000 0.000 0.246 74 G C 0.135 175.031 174.900 -0.006 0.000 0.984 74 G CA 1.026 46.125 45.100 -0.001 0.000 0.633 74 G HN 0.644 nan 8.290 nan 0.000 0.525 75 T N -0.347 114.201 114.554 -0.009 0.000 2.922 75 T HA 0.724 5.074 4.350 0.000 0.000 0.281 75 T C -0.131 174.553 174.700 -0.028 0.000 1.005 75 T CA -0.467 61.623 62.100 -0.015 0.000 0.982 75 T CB 1.145 70.006 68.868 -0.012 0.000 1.158 75 T HN 0.316 nan 8.240 nan 0.000 0.566 76 I N 2.452 122.996 120.570 -0.044 0.000 2.566 76 I HA 0.416 4.586 4.170 0.000 0.000 0.303 76 I C -1.547 174.514 176.117 -0.093 0.000 0.983 76 I CA -2.351 58.900 61.300 -0.081 0.000 1.235 76 I CB 1.637 39.574 38.000 -0.106 0.000 1.386 76 I HN 0.496 nan 8.210 nan 0.000 0.494 77 P HA -0.089 nan 4.420 nan 0.000 0.208 77 P C -0.537 176.743 177.300 -0.033 0.000 1.195 77 P CA 1.563 64.625 63.100 -0.064 0.000 0.927 77 P CB -0.033 31.649 31.700 -0.030 0.000 0.778 78 H N -1.556 117.517 119.070 0.005 0.000 2.710 78 H HA 0.502 5.058 4.556 0.000 0.000 0.361 78 H C -0.391 174.941 175.328 0.005 0.000 1.175 78 H CA -1.059 54.991 56.048 0.004 0.000 1.206 78 H CB 0.854 30.618 29.762 0.003 0.000 1.750 78 H HN 0.003 nan 8.280 nan 0.000 0.553 79 E N 1.822 122.096 120.200 0.123 0.000 2.354 79 E HA 0.449 4.799 4.350 0.000 0.000 0.269 79 E C 0.142 176.824 176.600 0.137 0.000 1.036 79 E CA -0.637 55.806 56.400 0.071 0.000 0.876 79 E CB 0.897 30.628 29.700 0.052 0.000 1.009 79 E HN 0.650 nan 8.360 nan 0.000 0.416 80 I N -2.672 117.946 120.570 0.080 0.000 2.722 80 I HA 0.546 4.716 4.170 0.000 0.000 0.295 80 I C -1.152 174.997 176.117 0.053 0.000 1.161 80 I CA -1.196 60.160 61.300 0.094 0.000 1.032 80 I CB 2.441 40.506 38.000 0.108 0.000 1.244 80 I HN 0.367 nan 8.210 nan 0.000 0.421 81 E N 4.510 124.739 120.200 0.049 0.000 2.176 81 E HA 0.655 5.005 4.350 0.000 0.000 0.267 81 E C -1.377 175.246 176.600 0.039 0.000 0.893 81 E CA -0.952 55.471 56.400 0.038 0.000 0.761 81 E CB 2.987 32.706 29.700 0.030 0.000 1.133 81 E HN 0.456 nan 8.360 nan 0.000 0.409 82 V N 3.368 123.308 119.914 0.043 0.000 2.447 82 V HA 0.150 4.270 4.120 0.000 0.000 0.292 82 V C -0.618 175.515 176.094 0.066 0.000 1.021 82 V CA -0.858 61.471 62.300 0.048 0.000 0.850 82 V CB 1.505 33.362 31.823 0.056 0.000 1.005 82 V HN 0.653 nan 8.190 nan 0.000 0.426 83 E N 4.696 124.929 120.200 0.055 0.000 2.044 83 E HA 0.264 4.614 4.350 0.000 0.000 0.282 83 E C -0.765 175.898 176.600 0.106 0.000 1.031 83 E CA -0.334 56.111 56.400 0.075 0.000 0.824 83 E CB 1.385 31.112 29.700 0.045 0.000 1.076 83 E HN 0.640 nan 8.360 nan 0.000 0.395 84 F N 3.540 123.495 119.950 0.010 0.000 2.462 84 F HA 0.190 4.717 4.527 0.000 0.000 0.354 84 F C 1.492 177.292 175.800 -0.001 0.000 1.192 84 F CA 0.034 58.042 58.000 0.014 0.000 1.173 84 F CB -0.054 38.964 39.000 0.030 0.000 1.402 84 F HN 0.787 nan 8.300 nan 0.000 0.595 85 G N 3.806 112.723 108.800 0.194 0.000 3.517 85 G HA2 -0.530 3.430 3.960 0.000 0.000 0.372 85 G HA3 -0.530 3.430 3.960 0.000 0.000 0.372 85 G C 1.374 176.357 174.900 0.139 0.000 1.874 85 G CA 1.141 46.334 45.100 0.155 0.000 2.017 85 G HN 0.936 nan 8.290 nan 0.000 0.877 86 A N 0.305 123.222 122.820 0.162 0.000 1.819 86 A HA 0.387 4.707 4.320 0.000 0.000 0.215 86 A C 2.113 179.724 177.584 0.045 0.000 1.226 86 A CA 2.891 54.965 52.037 0.061 0.000 0.608 86 A CB -1.057 17.942 19.000 -0.001 0.000 0.877 86 A HN 1.859 nan 8.150 nan 0.000 0.452 87 S N -0.851 114.868 115.700 0.033 0.000 2.681 87 S HA 0.562 5.032 4.470 0.000 0.000 0.270 87 S C -0.275 174.360 174.600 0.059 0.000 1.209 87 S CA -0.392 57.820 58.200 0.019 0.000 0.988 87 S CB 1.194 64.378 63.200 -0.027 0.000 1.006 87 S HN 0.645 nan 8.310 nan 0.000 0.558 88 K N -0.255 120.170 120.400 0.040 0.000 2.527 88 K HA 0.657 4.977 4.320 0.000 0.000 0.260 88 K C -2.000 174.621 176.600 0.035 0.000 0.937 88 K CA -0.811 55.505 56.287 0.048 0.000 0.826 88 K CB 1.871 34.393 32.500 0.036 0.000 1.359 88 K HN 0.818 nan 8.250 nan 0.000 0.434 89 I N 3.733 124.328 120.570 0.041 0.000 2.619 89 I HA 0.389 4.559 4.170 0.000 0.000 0.292 89 I C -1.352 174.782 176.117 0.028 0.000 1.100 89 I CA -0.940 60.378 61.300 0.030 0.000 1.043 89 I CB 2.024 40.043 38.000 0.032 0.000 1.239 89 I HN 0.423 nan 8.210 nan 0.000 0.420 90 V N 7.287 127.213 119.914 0.020 0.000 2.713 90 V HA 0.558 4.678 4.120 0.000 0.000 0.307 90 V C -0.277 175.825 176.094 0.014 0.000 1.052 90 V CA -0.584 61.727 62.300 0.019 0.000 0.967 90 V CB 1.734 33.566 31.823 0.016 0.000 1.019 90 V HN 0.533 nan 8.190 nan 0.000 0.459 91 L N 3.514 124.744 121.223 0.011 0.000 2.470 91 L HA 0.590 4.930 4.340 0.000 0.000 0.268 91 L C -0.586 176.283 176.870 -0.002 0.000 0.964 91 L CA -0.459 54.381 54.840 -0.000 0.000 0.839 91 L CB 2.128 44.181 42.059 -0.010 0.000 1.276 91 L HN 0.572 nan 8.230 nan 0.000 0.403 92 K N 3.859 124.257 120.400 -0.004 0.000 2.371 92 K HA 0.565 4.885 4.320 0.000 0.000 0.251 92 K C -2.667 173.928 176.600 -0.008 0.000 0.934 92 K CA -1.722 54.564 56.287 -0.001 0.000 0.798 92 K CB 2.951 35.455 32.500 0.006 0.000 1.204 92 K HN 0.221 nan 8.250 nan 0.000 0.427 93 P HA 0.207 nan 4.420 nan 0.000 0.275 93 P C -1.427 175.872 177.300 -0.002 0.000 1.228 93 P CA -0.321 62.774 63.100 -0.009 0.000 0.786 93 P CB 1.336 33.034 31.700 -0.003 0.000 0.927 94 A N 1.876 124.694 122.820 -0.003 0.000 2.520 94 A HA 0.658 4.978 4.320 0.000 0.000 0.298 94 A C -0.353 177.231 177.584 0.001 0.000 1.051 94 A CA -0.711 51.326 52.037 0.000 0.000 0.690 94 A CB 1.264 20.264 19.000 0.000 0.000 1.281 94 A HN 0.589 nan 8.150 nan 0.000 0.402 95 A N 2.300 125.121 122.820 0.002 0.000 2.492 95 A HA 0.578 4.899 4.320 0.000 0.000 0.236 95 A C -2.343 175.242 177.584 0.002 0.000 1.078 95 A CA -0.719 51.320 52.037 0.003 0.000 0.773 95 A CB -0.790 18.212 19.000 0.004 0.000 1.023 95 A HN 0.538 nan 8.150 nan 0.000 0.504 96 P HA 0.235 nan 4.420 nan 0.000 0.265 96 P C 0.964 178.266 177.300 0.003 0.000 1.187 96 P CA 1.953 65.055 63.100 0.003 0.000 0.766 96 P CB 0.493 32.195 31.700 0.003 0.000 0.820 97 G N 1.407 110.209 108.800 0.003 0.000 2.176 97 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 97 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 97 G C 1.078 175.979 174.900 0.003 0.000 0.979 97 G CA 0.574 45.676 45.100 0.003 0.000 0.641 97 G HN 0.488 nan 8.290 nan 0.000 0.530 98 T N 0.219 114.775 114.554 0.002 0.000 2.894 98 T HA 0.437 4.788 4.350 0.000 0.000 0.258 98 T C 1.712 176.413 174.700 0.002 0.000 1.043 98 T CA 2.065 64.166 62.100 0.002 0.000 1.141 98 T CB -0.286 68.583 68.868 0.002 0.000 0.873 98 T HN 2.205 nan 8.240 nan 0.000 0.449 99 G N 0.635 109.436 108.800 0.002 0.000 2.781 99 G HA2 -0.157 3.803 3.960 0.000 0.000 0.683 99 G HA3 -0.157 3.803 3.960 0.000 0.000 0.683 99 G C -0.509 174.392 174.900 0.002 0.000 1.390 99 G CA -0.688 44.414 45.100 0.002 0.000 0.850 99 G HN 0.433 nan 8.290 nan 0.000 0.557 100 V N 1.646 121.561 119.914 0.002 0.000 2.356 100 V HA 0.427 4.547 4.120 0.000 0.000 0.258 100 V C 1.204 177.300 176.094 0.002 0.000 1.065 100 V CA 0.092 62.393 62.300 0.002 0.000 0.935 100 V CB 0.357 32.182 31.823 0.003 0.000 1.061 100 V HN 0.894 nan 8.190 nan 0.000 0.484 101 I N 2.705 123.276 120.570 0.002 0.000 2.371 101 I HA 0.947 5.117 4.170 0.000 0.000 0.282 101 I C -0.076 176.042 176.117 0.002 0.000 1.031 101 I CA -0.302 60.999 61.300 0.002 0.000 1.180 101 I CB 1.086 39.087 38.000 0.002 0.000 1.336 101 I HN 0.575 nan 8.210 nan 0.000 0.467 102 A N 3.941 126.763 122.820 0.002 0.000 2.540 102 A HA 0.781 5.101 4.320 0.000 0.000 0.291 102 A C -0.178 177.407 177.584 0.002 0.000 1.083 102 A CA -0.274 51.765 52.037 0.002 0.000 0.650 102 A CB 0.621 19.623 19.000 0.003 0.000 1.292 102 A HN 0.886 nan 8.150 nan 0.000 0.435 103 G N -0.853 107.948 108.800 0.001 0.000 2.664 103 G HA2 0.548 4.508 3.960 0.000 0.000 0.242 103 G HA3 0.548 4.508 3.960 0.000 0.000 0.242 103 G C 1.195 176.096 174.900 0.001 0.000 1.225 103 G CA 0.493 45.592 45.100 -0.001 0.000 0.849 103 G HN 1.967 nan 8.290 nan 0.000 0.581 104 A N 0.685 123.506 122.820 0.001 0.000 1.986 104 A HA -0.057 4.263 4.320 0.000 0.000 0.220 104 A C 2.479 180.067 177.584 0.007 0.000 1.171 104 A CA 2.058 54.098 52.037 0.005 0.000 0.640 104 A CB -0.452 18.551 19.000 0.004 0.000 0.811 104 A HN 0.535 nan 8.150 nan 0.000 0.451 105 V N 0.927 120.844 119.914 0.005 0.000 2.231 105 V HA -0.119 4.001 4.120 0.000 0.000 0.240 105 V C -0.144 175.957 176.094 0.012 0.000 1.039 105 V CA 2.118 64.424 62.300 0.009 0.000 0.998 105 V CB -1.569 30.255 31.823 0.002 0.000 0.639 105 V HN 0.421 nan 8.190 nan 0.000 0.451 106 P HA -0.204 nan 4.420 nan 0.000 0.221 106 P C 1.520 178.825 177.300 0.009 0.000 1.145 106 P CA 1.484 64.590 63.100 0.011 0.000 0.795 106 P CB -0.049 31.656 31.700 0.008 0.000 0.775 107 R N 0.666 121.171 120.500 0.008 0.000 2.075 107 R HA -0.115 4.225 4.340 0.000 0.000 0.230 107 R C 2.411 178.717 176.300 0.011 0.000 1.140 107 R CA 1.930 58.035 56.100 0.008 0.000 0.928 107 R CB -1.131 29.174 30.300 0.008 0.000 0.834 107 R HN 0.026 nan 8.270 nan 0.000 0.429 108 A N 1.651 124.479 122.820 0.014 0.000 1.915 108 A HA -0.234 4.086 4.320 0.000 0.000 0.220 108 A C 2.113 179.706 177.584 0.014 0.000 1.198 108 A CA 1.908 53.955 52.037 0.017 0.000 0.647 108 A CB -0.762 18.252 19.000 0.022 0.000 0.825 108 A HN 0.388 nan 8.150 nan 0.000 0.456 109 I N -0.010 120.568 120.570 0.014 0.000 2.039 109 I HA -0.272 3.898 4.170 0.000 0.000 0.233 109 I C 2.579 178.698 176.117 0.003 0.000 1.040 109 I CA 1.633 62.938 61.300 0.009 0.000 1.308 109 I CB -1.651 36.356 38.000 0.012 0.000 1.035 109 I HN 0.329 nan 8.210 nan 0.000 0.392 110 L N -0.033 121.192 121.223 0.003 0.000 2.187 110 L HA -0.208 4.132 4.340 0.000 0.000 0.213 110 L C 2.505 179.377 176.870 0.003 0.000 1.100 110 L CA 1.240 56.080 54.840 -0.000 0.000 0.765 110 L CB -0.619 41.439 42.059 -0.001 0.000 0.904 110 L HN 0.427 nan 8.230 nan 0.000 0.437 111 E N 0.875 121.079 120.200 0.007 0.000 2.028 111 E HA -0.164 4.186 4.350 0.000 0.000 0.190 111 E C 2.227 178.835 176.600 0.013 0.000 0.984 111 E CA 0.807 57.214 56.400 0.010 0.000 0.800 111 E CB 0.035 29.743 29.700 0.012 0.000 0.758 111 E HN 0.438 nan 8.360 nan 0.000 0.448 112 L N 0.443 121.674 121.223 0.014 0.000 2.622 112 L HA -0.015 4.325 4.340 0.000 0.000 0.233 112 L C 2.118 178.992 176.870 0.007 0.000 1.156 112 L CA 0.363 55.214 54.840 0.017 0.000 0.866 112 L CB -0.221 41.848 42.059 0.016 0.000 0.980 112 L HN 0.199 nan 8.230 nan 0.000 0.448 113 A N -0.383 122.438 122.820 0.002 0.000 2.123 113 A HA 0.263 4.583 4.320 0.000 0.000 0.214 113 A C 1.874 179.460 177.584 0.004 0.000 1.152 113 A CA 0.878 52.913 52.037 -0.004 0.000 0.728 113 A CB -0.140 18.855 19.000 -0.009 0.000 0.814 113 A HN 0.478 nan 8.150 nan 0.000 0.464 114 G N -1.544 107.263 108.800 0.011 0.000 2.157 114 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 114 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 114 G C 0.229 175.133 174.900 0.007 0.000 0.979 114 G CA 0.118 45.225 45.100 0.013 0.000 0.650 114 G HN 0.812 nan 8.290 nan 0.000 0.529 115 V N 0.967 120.882 119.914 0.002 0.000 2.811 115 V HA 0.593 4.713 4.120 0.000 0.000 0.302 115 V C 1.468 177.563 176.094 0.001 0.000 1.063 115 V CA 1.251 63.550 62.300 -0.002 0.000 1.088 115 V CB 1.403 33.222 31.823 -0.007 0.000 0.982 115 V HN 0.919 nan 8.190 nan 0.000 0.485 116 T N -2.488 112.066 114.554 0.000 0.000 3.131 116 T HA 0.237 4.587 4.350 0.000 0.000 0.283 116 T C -0.210 174.491 174.700 0.001 0.000 0.906 116 T CA -0.218 61.883 62.100 0.002 0.000 0.882 116 T CB 0.318 69.188 68.868 0.004 0.000 1.208 116 T HN 0.586 nan 8.240 nan 0.000 0.561 117 D N 0.938 121.337 120.400 -0.002 0.000 2.763 117 D HA 0.609 5.249 4.640 0.000 0.000 0.235 117 D C -1.385 174.912 176.300 -0.005 0.000 1.334 117 D CA -0.216 53.783 54.000 -0.002 0.000 0.950 117 D CB 2.409 43.208 40.800 -0.001 0.000 1.433 117 D HN 0.451 nan 8.370 nan 0.000 0.580 118 I N 1.576 122.143 120.570 -0.004 0.000 2.735 118 I HA 0.215 4.385 4.170 0.000 0.000 0.287 118 I C -1.872 174.243 176.117 -0.003 0.000 1.452 118 I CA -0.501 60.795 61.300 -0.006 0.000 1.061 118 I CB 1.346 39.340 38.000 -0.009 0.000 1.383 118 I HN 0.210 nan 8.210 nan 0.000 0.425 119 L N 6.886 128.108 121.223 -0.002 0.000 2.312 119 L HA 0.773 5.113 4.340 0.000 0.000 0.281 119 L C -0.045 176.826 176.870 0.001 0.000 1.070 119 L CA -0.226 54.615 54.840 0.001 0.000 0.805 119 L CB 1.685 43.746 42.059 0.002 0.000 1.174 119 L HN 0.724 nan 8.230 nan 0.000 0.434 120 T N -0.018 114.537 114.554 0.002 0.000 2.840 120 T HA 0.595 4.945 4.350 0.000 0.000 0.317 120 T C -1.074 173.629 174.700 0.004 0.000 1.401 120 T CA -1.022 61.080 62.100 0.004 0.000 1.028 120 T CB 2.354 71.224 68.868 0.003 0.000 1.317 120 T HN 0.614 nan 8.240 nan 0.000 0.495 121 K N 0.274 120.678 120.400 0.006 0.000 2.546 121 K HA 0.436 4.756 4.320 0.000 0.000 0.264 121 K C -1.495 175.109 176.600 0.006 0.000 0.937 121 K CA -0.572 55.718 56.287 0.005 0.000 0.833 121 K CB 2.150 34.653 32.500 0.005 0.000 1.378 121 K HN 0.760 nan 8.250 nan 0.000 0.432 122 E N 3.350 123.552 120.200 0.003 0.000 2.001 122 E HA 0.188 4.538 4.350 0.000 0.000 0.279 122 E C -0.742 175.859 176.600 0.001 0.000 1.045 122 E CA -0.515 55.886 56.400 0.001 0.000 0.833 122 E CB 0.671 30.368 29.700 -0.005 0.000 1.077 122 E HN 0.226 nan 8.360 nan 0.000 0.397 123 L N 1.787 123.013 121.223 0.006 0.000 2.431 123 L HA 0.552 4.892 4.340 0.000 0.000 0.260 123 L C 1.250 178.122 176.870 0.004 0.000 1.098 123 L CA 0.654 55.497 54.840 0.005 0.000 0.800 123 L CB 0.806 42.870 42.059 0.009 0.000 1.210 123 L HN 0.740 nan 8.230 nan 0.000 0.465 124 G N -0.036 108.766 108.800 0.003 0.000 2.528 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.262 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.262 124 G C 0.222 175.118 174.900 -0.007 0.000 1.200 124 G CA 0.056 45.157 45.100 0.002 0.000 0.951 124 G HN 0.891 nan 8.290 nan 0.000 0.566 125 S N -0.676 115.017 115.700 -0.011 0.000 2.641 125 S HA 0.495 4.966 4.470 0.000 0.000 0.251 125 S C 1.336 175.916 174.600 -0.033 0.000 1.332 125 S CA 1.418 59.602 58.200 -0.026 0.000 0.968 125 S CB 0.555 63.733 63.200 -0.038 0.000 0.987 125 S HN 0.858 nan 8.310 nan 0.000 0.587 126 R N -0.275 120.196 120.500 -0.049 0.000 2.471 126 R HA 0.192 4.532 4.340 0.000 0.000 0.326 126 R C -0.563 175.694 176.300 -0.073 0.000 0.875 126 R CA -0.378 55.692 56.100 -0.051 0.000 1.102 126 R CB -0.086 30.193 30.300 -0.034 0.000 1.749 126 R HN 0.611 nan 8.270 nan 0.000 0.487 127 N N 2.829 121.472 118.700 -0.095 0.000 2.236 127 N HA -0.074 4.666 4.740 0.000 0.000 0.274 127 N C -1.825 173.597 175.510 -0.147 0.000 1.339 127 N CA -0.625 52.350 53.050 -0.124 0.000 0.845 127 N CB 1.049 39.437 38.487 -0.164 0.000 1.091 127 N HN -0.069 nan 8.380 nan 0.000 0.489 128 P HA -0.217 nan 4.420 nan 0.000 0.216 128 P C 1.585 178.790 177.300 -0.159 0.000 1.167 128 P CA 1.460 64.504 63.100 -0.094 0.000 0.914 128 P CB 0.155 31.825 31.700 -0.050 0.000 0.793 129 I N -0.912 119.514 120.570 -0.240 0.000 2.068 129 I HA -0.349 3.821 4.170 0.000 0.000 0.238 129 I C 2.054 177.778 176.117 -0.654 0.000 1.046 129 I CA 1.864 62.886 61.300 -0.463 0.000 1.306 129 I CB -0.885 36.734 38.000 -0.636 0.000 1.023 129 I HN -0.016 nan 8.210 nan 0.000 0.399 130 N N 0.628 118.945 118.700 -0.640 0.000 2.223 130 N HA -0.125 4.615 4.740 0.000 0.000 0.185 130 N C 1.769 177.022 175.510 -0.429 0.000 1.016 130 N CA 1.203 53.809 53.050 -0.739 0.000 0.863 130 N CB -0.251 37.890 38.487 -0.578 0.000 0.983 130 N HN 0.303 nan 8.380 nan 0.000 0.429 131 I N 1.121 121.551 120.570 -0.234 0.000 2.315 131 I HA -0.149 4.021 4.170 0.000 0.000 0.248 131 I C 2.221 178.313 176.117 -0.041 0.000 1.117 131 I CA 0.506 61.747 61.300 -0.098 0.000 1.404 131 I CB -1.340 36.621 38.000 -0.064 0.000 1.071 131 I HN 0.005 nan 8.210 nan 0.000 0.419 132 A N 0.985 123.777 122.820 -0.048 0.000 1.829 132 A HA -0.263 4.057 4.320 0.000 0.000 0.216 132 A C 2.189 179.868 177.584 0.160 0.000 1.207 132 A CA 1.636 53.711 52.037 0.063 0.000 0.622 132 A CB -1.364 17.700 19.000 0.107 0.000 0.846 132 A HN 0.316 nan 8.150 nan 0.000 0.447 133 Y N -0.025 120.191 120.300 -0.140 0.000 2.132 133 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 133 Y C 3.032 179.017 175.900 0.143 0.000 1.193 133 Y CA 0.710 58.783 58.100 -0.045 0.000 1.157 133 Y CB -1.420 36.862 38.460 -0.297 0.000 0.966 133 Y HN 0.372 nan 8.280 nan 0.000 0.511 134 A N -0.190 122.787 122.820 0.261 0.000 1.865 134 A HA -0.236 4.084 4.320 0.000 0.000 0.217 134 A C 2.358 180.045 177.584 0.172 0.000 1.191 134 A CA 2.787 55.000 52.037 0.294 0.000 0.623 134 A CB -1.291 17.817 19.000 0.181 0.000 0.826 134 A HN 0.508 nan 8.150 nan 0.000 0.444 135 T N -0.267 114.352 114.554 0.108 0.000 2.708 135 T HA -0.176 4.174 4.350 0.000 0.000 0.266 135 T C 1.934 176.669 174.700 0.058 0.000 1.037 135 T CA 1.622 63.762 62.100 0.066 0.000 1.146 135 T CB -0.358 68.536 68.868 0.044 0.000 0.865 135 T HN 0.257 nan 8.240 nan 0.000 0.435 136 M N 1.539 121.177 119.600 0.064 0.000 2.110 136 M HA -0.136 4.344 4.480 0.000 0.000 0.257 136 M C 2.378 178.700 176.300 0.036 0.000 1.071 136 M CA 1.599 56.921 55.300 0.036 0.000 1.096 136 M CB -1.316 31.297 32.600 0.020 0.000 1.300 136 M HN 0.223 nan 8.290 nan 0.000 0.411 137 E N -0.001 120.239 120.200 0.066 0.000 2.070 137 E HA -0.163 4.187 4.350 0.000 0.000 0.197 137 E C 2.073 178.696 176.600 0.038 0.000 1.004 137 E CA 1.671 58.100 56.400 0.049 0.000 0.805 137 E CB -0.325 29.416 29.700 0.067 0.000 0.744 137 E HN 0.524 nan 8.360 nan 0.000 0.451 138 A N 1.273 124.123 122.820 0.050 0.000 1.873 138 A HA -0.209 4.111 4.320 0.000 0.000 0.218 138 A C 2.439 180.035 177.584 0.019 0.000 1.193 138 A CA 1.700 53.759 52.037 0.037 0.000 0.629 138 A CB -0.919 18.104 19.000 0.038 0.000 0.826 138 A HN 0.228 nan 8.150 nan 0.000 0.447 139 L N -1.336 119.892 121.223 0.008 0.000 2.046 139 L HA -0.146 4.194 4.340 0.000 0.000 0.208 139 L C 2.657 179.526 176.870 -0.001 0.000 1.077 139 L CA 1.627 56.461 54.840 -0.009 0.000 0.747 139 L CB -0.480 41.572 42.059 -0.012 0.000 0.896 139 L HN 0.403 nan 8.230 nan 0.000 0.432 140 R N 0.312 120.816 120.500 0.006 0.000 2.377 140 R HA -0.135 4.205 4.340 0.000 0.000 0.207 140 R C 1.239 177.549 176.300 0.018 0.000 1.075 140 R CA 0.821 56.925 56.100 0.006 0.000 1.035 140 R CB 0.110 30.411 30.300 0.001 0.000 0.857 140 R HN 0.528 nan 8.270 nan 0.000 0.475 141 Q N -0.643 119.177 119.800 0.032 0.000 2.140 141 Q HA 0.201 4.541 4.340 0.000 0.000 0.227 141 Q C -0.500 175.569 176.000 0.115 0.000 0.798 141 Q CA -0.324 55.514 55.803 0.057 0.000 0.987 141 Q CB 0.982 29.752 28.738 0.053 0.000 1.161 141 Q HN 0.205 nan 8.270 nan 0.000 0.480 142 L N 2.126 123.395 121.223 0.076 0.000 2.456 142 L HA 0.196 4.537 4.340 0.000 0.000 0.272 142 L C 0.110 177.081 176.870 0.169 0.000 1.189 142 L CA 0.266 55.147 54.840 0.068 0.000 0.846 142 L CB 0.333 42.335 42.059 -0.095 0.000 1.111 142 L HN -0.006 nan 8.230 nan 0.000 0.475 143 R N 1.067 121.809 120.500 0.402 0.000 2.538 143 R HA 0.314 4.654 4.340 0.000 0.000 0.292 143 R C -0.441 175.979 176.300 0.200 0.000 1.008 143 R CA -0.685 55.548 56.100 0.221 0.000 0.896 143 R CB 1.715 32.088 30.300 0.122 0.000 1.187 143 R HN 0.719 nan 8.270 nan 0.000 0.440 144 T N -0.986 113.628 114.554 0.101 0.000 2.860 144 T HA 0.035 4.385 4.350 0.000 0.000 0.299 144 T C 1.417 176.153 174.700 0.060 0.000 1.045 144 T CA -0.407 61.739 62.100 0.075 0.000 1.071 144 T CB 1.129 70.023 68.868 0.043 0.000 0.985 144 T HN 0.517 nan 8.240 nan 0.000 0.537 145 K N 2.011 122.441 120.400 0.050 0.000 2.089 145 K HA -0.138 4.183 4.320 0.000 0.000 0.210 145 K C 2.275 178.886 176.600 0.019 0.000 1.048 145 K CA 2.280 58.585 56.287 0.030 0.000 0.926 145 K CB -1.284 31.232 32.500 0.025 0.000 0.714 145 K HN 0.794 nan 8.250 nan 0.000 0.448 146 A N 1.066 123.898 122.820 0.020 0.000 1.842 146 A HA -0.237 4.083 4.320 0.000 0.000 0.217 146 A C 1.916 179.507 177.584 0.012 0.000 1.206 146 A CA 2.381 54.426 52.037 0.014 0.000 0.630 146 A CB -1.346 17.663 19.000 0.015 0.000 0.839 146 A HN 0.534 nan 8.150 nan 0.000 0.447 147 D N -0.472 119.938 120.400 0.016 0.000 2.200 147 D HA -0.185 4.455 4.640 0.000 0.000 0.192 147 D C 1.860 178.162 176.300 0.004 0.000 1.008 147 D CA 1.748 55.756 54.000 0.013 0.000 0.872 147 D CB -0.518 40.296 40.800 0.023 0.000 0.923 147 D HN 0.249 nan 8.370 nan 0.000 0.447 148 V N 1.278 121.192 119.914 0.001 0.000 2.214 148 V HA -0.289 3.831 4.120 0.000 0.000 0.244 148 V C 2.370 178.459 176.094 -0.009 0.000 1.045 148 V CA 2.325 64.617 62.300 -0.013 0.000 0.993 148 V CB -1.009 30.802 31.823 -0.020 0.000 0.633 148 V HN 0.395 nan 8.190 nan 0.000 0.449 149 E N 0.849 121.046 120.200 -0.005 0.000 2.209 149 E HA -0.290 4.060 4.350 0.000 0.000 0.196 149 E C 2.286 178.884 176.600 -0.002 0.000 0.993 149 E CA 1.514 57.912 56.400 -0.004 0.000 0.819 149 E CB -0.415 29.284 29.700 -0.001 0.000 0.745 149 E HN 0.525 nan 8.360 nan 0.000 0.477 150 R N 0.907 121.406 120.500 -0.001 0.000 2.090 150 R HA -0.032 4.308 4.340 0.000 0.000 0.228 150 R C 2.253 178.552 176.300 -0.002 0.000 1.110 150 R CA 0.894 56.994 56.100 0.000 0.000 0.973 150 R CB -0.034 30.267 30.300 0.003 0.000 0.869 150 R HN 0.278 nan 8.270 nan 0.000 0.440 151 L N -0.470 120.751 121.223 -0.004 0.000 2.127 151 L HA 0.025 4.365 4.340 0.000 0.000 0.203 151 L C 2.502 179.367 176.870 -0.008 0.000 1.080 151 L CA 0.763 55.599 54.840 -0.006 0.000 0.768 151 L CB -0.291 41.763 42.059 -0.008 0.000 0.924 151 L HN 0.094 nan 8.230 nan 0.000 0.444 152 R N 0.183 120.677 120.500 -0.009 0.000 2.346 152 R HA -0.124 4.216 4.340 0.000 0.000 0.199 152 R C 1.737 178.033 176.300 -0.007 0.000 1.015 152 R CA 0.443 56.537 56.100 -0.010 0.000 1.058 152 R CB 0.198 30.491 30.300 -0.012 0.000 0.921 152 R HN 0.144 nan 8.270 nan 0.000 0.475 153 K N -0.894 119.503 120.400 -0.005 0.000 2.183 153 K HA 0.105 4.425 4.320 0.000 0.000 0.218 153 K C 0.821 177.419 176.600 -0.004 0.000 1.025 153 K CA 1.400 57.685 56.287 -0.004 0.000 0.944 153 K CB -0.096 32.402 32.500 -0.002 0.000 0.936 153 K HN 0.023 nan 8.250 nan 0.000 0.460 154 G N 1.977 110.775 108.800 -0.003 0.000 2.198 154 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 154 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 154 G C -0.096 174.803 174.900 -0.002 0.000 1.025 154 G CA 0.765 45.863 45.100 -0.003 0.000 0.769 154 G HN 0.544 nan 8.290 nan 0.000 0.507 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440