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 3pys_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 0.000 176.142 176.300 -0.263 0.000 2.045 5 D CA 0.000 53.875 54.000 -0.208 0.000 0.868 5 D CB 0.000 40.683 40.800 -0.195 0.000 0.688 6 F N 1.377 121.332 119.950 0.010 0.000 2.378 6 F HA 0.394 4.921 4.527 0.000 0.000 0.319 6 F C 1.365 177.174 175.800 0.015 0.000 1.155 6 F CA -0.663 57.345 58.000 0.013 0.000 1.157 6 F CB 0.674 39.685 39.000 0.018 0.000 1.252 6 F HN -0.123 nan 8.300 nan 0.000 0.550 7 E N 1.618 121.947 120.200 0.214 0.000 2.398 7 E HA 0.081 4.431 4.350 0.000 0.000 0.263 7 E C -0.880 175.794 176.600 0.122 0.000 1.046 7 E CA 0.013 56.488 56.400 0.126 0.000 0.908 7 E CB 0.548 30.306 29.700 0.096 0.000 0.963 7 E HN 0.560 nan 8.360 nan 0.000 0.431 8 E N 3.832 124.084 120.200 0.087 0.000 2.291 8 E HA 0.282 4.632 4.350 0.000 0.000 0.276 8 E C -1.615 175.021 176.600 0.061 0.000 0.896 8 E CA -0.732 55.716 56.400 0.079 0.000 0.774 8 E CB 1.066 30.819 29.700 0.087 0.000 1.227 8 E HN 0.480 nan 8.360 nan 0.000 0.413 9 K N 5.777 126.212 120.400 0.058 0.000 2.553 9 K HA 0.239 4.559 4.320 0.000 0.000 0.250 9 K C -0.309 176.324 176.600 0.056 0.000 0.953 9 K CA -0.823 55.495 56.287 0.051 0.000 0.800 9 K CB 1.188 33.714 32.500 0.043 0.000 1.243 9 K HN 0.538 nan 8.250 nan 0.000 0.435 10 M N 5.169 124.804 119.600 0.058 0.000 2.235 10 M HA 0.151 4.631 4.480 0.000 0.000 0.351 10 M C -0.036 176.302 176.300 0.064 0.000 1.178 10 M CA -0.079 55.263 55.300 0.070 0.000 1.143 10 M CB 0.130 32.774 32.600 0.074 0.000 1.530 10 M HN 0.653 nan 8.290 nan 0.000 0.461 11 I N 2.941 123.554 120.570 0.072 0.000 2.330 11 I HA 0.080 4.250 4.170 0.000 0.000 0.229 11 I C 0.989 177.139 176.117 0.055 0.000 1.063 11 I CA 0.919 62.252 61.300 0.055 0.000 1.367 11 I CB -0.768 37.259 38.000 0.046 0.000 1.158 11 I HN 0.763 nan 8.210 nan 0.000 0.411 12 L N -0.121 121.143 121.223 0.068 0.000 2.341 12 L HA 0.592 4.932 4.340 0.000 0.000 0.267 12 L C -0.830 176.111 176.870 0.119 0.000 1.009 12 L CA -0.600 54.283 54.840 0.072 0.000 0.819 12 L CB 1.910 43.993 42.059 0.041 0.000 1.323 12 L HN 0.113 nan 8.230 nan 0.000 0.425 13 I N 3.122 123.761 120.570 0.116 0.000 2.521 13 I HA 0.407 4.577 4.170 0.000 0.000 0.277 13 I C -0.138 176.075 176.117 0.161 0.000 1.054 13 I CA -0.403 60.987 61.300 0.152 0.000 1.117 13 I CB 1.367 39.442 38.000 0.125 0.000 1.217 13 I HN 0.797 nan 8.210 nan 0.000 0.469 14 R N 5.597 126.203 120.500 0.177 0.000 2.787 14 R HA 0.679 5.019 4.340 0.000 0.000 0.271 14 R C -0.506 175.844 176.300 0.083 0.000 0.993 14 R CA -0.953 55.220 56.100 0.122 0.000 0.993 14 R CB 1.917 32.271 30.300 0.090 0.000 1.155 14 R HN 0.490 nan 8.270 nan 0.000 0.486 15 R N 2.184 122.659 120.500 -0.042 0.000 2.505 15 R HA 0.126 4.466 4.340 0.000 0.000 0.284 15 R C -0.307 175.902 176.300 -0.152 0.000 1.324 15 R CA -0.290 55.629 56.100 -0.302 0.000 1.432 15 R CB 0.765 30.794 30.300 -0.451 0.000 1.107 15 R HN 0.932 nan 8.270 nan 0.000 0.587 16 T N 0.475 114.971 114.554 -0.096 0.000 2.681 16 T HA 0.600 4.950 4.350 0.000 0.000 0.333 16 T C 0.115 174.784 174.700 -0.052 0.000 1.049 16 T CA 0.124 62.197 62.100 -0.045 0.000 1.002 16 T CB 1.081 69.940 68.868 -0.014 0.000 1.161 16 T HN 0.610 nan 8.240 nan 0.000 0.519 17 A N 0.681 123.448 122.820 -0.089 0.000 2.583 17 A HA 0.631 4.951 4.320 0.000 0.000 0.298 17 A C -0.614 176.846 177.584 -0.206 0.000 1.055 17 A CA -1.214 50.691 52.037 -0.221 0.000 0.714 17 A CB 1.032 19.773 19.000 -0.431 0.000 1.277 17 A HN 1.125 nan 8.150 nan 0.000 0.406 18 R N 1.368 121.732 120.500 -0.227 0.000 2.875 18 R HA 0.926 5.266 4.340 0.000 0.000 0.251 18 R C -0.383 175.804 176.300 -0.189 0.000 1.123 18 R CA -0.904 55.101 56.100 -0.158 0.000 1.064 18 R CB 0.804 31.046 30.300 -0.098 0.000 1.205 18 R HN 0.526 nan 8.270 nan 0.000 0.503 19 M N 0.465 119.989 119.600 -0.126 0.000 2.724 19 M HA 0.464 4.944 4.480 0.000 0.000 0.310 19 M C -0.760 175.492 176.300 -0.080 0.000 1.217 19 M CA -0.552 54.680 55.300 -0.113 0.000 0.894 19 M CB 1.982 34.530 32.600 -0.086 0.000 1.719 19 M HN 0.639 nan 8.290 nan 0.000 0.479 20 Q N 0.272 120.031 119.800 -0.067 0.000 2.805 20 Q HA 0.402 4.742 4.340 0.000 0.000 0.257 20 Q C -1.541 174.437 176.000 -0.036 0.000 0.977 20 Q CA -0.295 55.481 55.803 -0.045 0.000 0.901 20 Q CB 1.749 30.461 28.738 -0.043 0.000 1.778 20 Q HN 0.939 nan 8.270 nan 0.000 0.441 21 A N 0.681 123.487 122.820 -0.024 0.000 2.614 21 A HA 0.365 4.685 4.320 0.000 0.000 0.231 21 A C 1.354 178.930 177.584 -0.014 0.000 1.076 21 A CA 2.095 54.122 52.037 -0.017 0.000 0.767 21 A CB -0.722 18.272 19.000 -0.011 0.000 1.012 21 A HN 1.777 nan 8.150 nan 0.000 0.512 22 G N -0.101 108.694 108.800 -0.008 0.000 2.855 22 G HA2 0.135 4.095 3.960 0.000 0.000 0.231 22 G HA3 0.135 4.095 3.960 0.000 0.000 0.231 22 G C 1.476 176.375 174.900 -0.002 0.000 1.242 22 G CA 1.345 46.444 45.100 -0.001 0.000 0.789 22 G HN 2.869 nan 8.290 nan 0.000 0.517 23 G N -1.072 107.720 108.800 -0.014 0.000 2.341 23 G HA2 0.679 4.639 3.960 0.000 0.000 0.299 23 G HA3 0.679 4.639 3.960 0.000 0.000 0.299 23 G C -0.916 173.943 174.900 -0.069 0.000 1.274 23 G CA 0.201 45.288 45.100 -0.022 0.000 0.853 23 G HN 1.197 nan 8.290 nan 0.000 0.493 24 R N -0.303 120.125 120.500 -0.120 0.000 2.532 24 R HA 0.860 5.200 4.340 0.000 0.000 0.295 24 R C -0.877 175.199 176.300 -0.374 0.000 0.968 24 R CA -0.872 55.057 56.100 -0.284 0.000 0.916 24 R CB 1.886 31.932 30.300 -0.424 0.000 1.124 24 R HN 0.303 nan 8.270 nan 0.000 0.463 25 R N 1.788 122.078 120.500 -0.351 0.000 2.604 25 R HA 0.468 4.808 4.340 0.000 0.000 0.287 25 R C -1.005 175.092 176.300 -0.338 0.000 0.970 25 R CA -0.350 55.632 56.100 -0.196 0.000 0.946 25 R CB 0.904 31.186 30.300 -0.030 0.000 1.127 25 R HN 0.472 nan 8.270 nan 0.000 0.473 26 F N 0.233 120.170 119.950 -0.022 0.000 2.572 26 F HA 0.688 5.215 4.527 0.000 0.000 0.342 26 F C 0.716 176.482 175.800 -0.057 0.000 1.064 26 F CA -0.844 57.099 58.000 -0.095 0.000 1.008 26 F CB 1.161 40.044 39.000 -0.195 0.000 1.303 26 F HN 0.094 nan 8.300 nan 0.000 0.492 27 R N -0.414 120.107 120.500 0.036 0.000 2.810 27 R HA 0.682 5.022 4.340 0.000 0.000 0.266 27 R C -2.021 174.209 176.300 -0.117 0.000 1.061 27 R CA -0.993 55.175 56.100 0.115 0.000 0.943 27 R CB 2.159 32.519 30.300 0.100 0.000 1.237 27 R HN 0.423 nan 8.270 nan 0.000 0.459 28 F N -0.969 119.011 119.950 0.050 0.000 2.588 28 F HA 0.640 5.167 4.527 0.000 0.000 0.314 28 F C 0.437 176.239 175.800 0.003 0.000 1.069 28 F CA -0.952 57.074 58.000 0.043 0.000 0.931 28 F CB 2.303 41.321 39.000 0.030 0.000 1.260 28 F HN 0.550 nan 8.300 nan 0.000 0.465 29 G N 0.220 109.154 108.800 0.223 0.000 2.513 29 G HA2 0.711 4.671 3.960 0.000 0.000 0.317 29 G HA3 0.711 4.671 3.960 0.000 0.000 0.317 29 G C -1.886 173.148 174.900 0.223 0.000 1.277 29 G CA -0.995 44.181 45.100 0.127 0.000 0.955 29 G HN 0.877 nan 8.290 nan 0.000 0.484 30 A N 2.670 125.542 122.820 0.086 0.000 2.357 30 A HA 0.665 4.985 4.320 0.000 0.000 0.295 30 A C -0.655 177.137 177.584 0.347 0.000 1.121 30 A CA -0.531 51.621 52.037 0.192 0.000 0.742 30 A CB 1.167 20.217 19.000 0.083 0.000 1.181 30 A HN 0.778 nan 8.150 nan 0.000 0.454 31 L N 3.776 125.240 121.223 0.402 0.000 2.292 31 L HA 0.720 5.060 4.340 0.000 0.000 0.284 31 L C -1.174 175.811 176.870 0.192 0.000 1.065 31 L CA -0.407 54.642 54.840 0.348 0.000 0.806 31 L CB 1.352 43.507 42.059 0.160 0.000 1.175 31 L HN 0.475 nan 8.230 nan 0.000 0.431 32 V N 5.053 125.067 119.914 0.167 0.000 2.760 32 V HA 0.443 4.563 4.120 0.000 0.000 0.309 32 V C -0.184 175.964 176.094 0.089 0.000 1.077 32 V CA -0.670 61.698 62.300 0.113 0.000 0.910 32 V CB 2.225 34.113 31.823 0.108 0.000 1.008 32 V HN 0.506 nan 8.190 nan 0.000 0.424 33 V N 3.813 123.766 119.914 0.065 0.000 2.834 33 V HA 0.766 4.886 4.120 0.000 0.000 0.313 33 V C -0.360 175.758 176.094 0.040 0.000 1.060 33 V CA -0.587 61.738 62.300 0.043 0.000 0.989 33 V CB 2.053 33.896 31.823 0.032 0.000 1.041 33 V HN 0.608 nan 8.190 nan 0.000 0.459 34 V N 0.910 120.834 119.914 0.016 0.000 2.891 34 V HA 0.919 5.039 4.120 0.000 0.000 0.304 34 V C -0.029 176.048 176.094 -0.029 0.000 1.171 34 V CA 0.324 62.633 62.300 0.014 0.000 0.943 34 V CB 2.156 33.985 31.823 0.010 0.000 1.037 34 V HN 1.198 nan 8.190 nan 0.000 0.427 35 G N 2.367 111.183 108.800 0.026 0.000 2.623 35 G HA2 0.452 4.412 3.960 0.000 0.000 0.290 35 G HA3 0.452 4.412 3.960 0.000 0.000 0.290 35 G C -0.022 174.999 174.900 0.203 0.000 1.437 35 G CA 0.293 45.410 45.100 0.029 0.000 0.798 35 G HN 0.659 nan 8.290 nan 0.000 0.488 36 D N -0.999 119.556 120.400 0.259 0.000 2.162 36 D HA -0.017 4.623 4.640 0.000 0.000 0.205 36 D C 0.854 177.244 176.300 0.149 0.000 0.964 36 D CA 0.369 54.562 54.000 0.321 0.000 0.847 36 D CB 0.358 41.363 40.800 0.342 0.000 0.988 36 D HN 0.583 nan 8.370 nan 0.000 0.480 37 R N -0.382 120.181 120.500 0.104 0.000 3.480 37 R HA -0.109 4.231 4.340 0.000 0.000 0.345 37 R C 0.238 176.572 176.300 0.056 0.000 1.106 37 R CA 0.686 56.826 56.100 0.066 0.000 0.845 37 R CB -2.391 27.942 30.300 0.056 0.000 1.556 37 R HN 0.432 nan 8.270 nan 0.000 0.476 38 Q N -1.089 118.747 119.800 0.062 0.000 1.820 38 Q HA 0.176 4.516 4.340 0.000 0.000 0.179 38 Q C 0.597 176.625 176.000 0.046 0.000 0.798 38 Q CA 0.778 56.610 55.803 0.049 0.000 0.887 38 Q CB 1.277 30.044 28.738 0.050 0.000 1.240 38 Q HN 0.486 nan 8.270 nan 0.000 0.394 39 G N 0.940 109.766 108.800 0.043 0.000 2.738 39 G HA2 -0.110 3.850 3.960 0.000 0.000 0.195 39 G HA3 -0.110 3.850 3.960 0.000 0.000 0.195 39 G C -0.272 174.636 174.900 0.012 0.000 1.001 39 G CA -0.691 44.425 45.100 0.028 0.000 0.759 39 G HN 0.028 nan 8.290 nan 0.000 0.494 40 R N 0.949 121.460 120.500 0.019 0.000 2.297 40 R HA 0.704 5.044 4.340 0.000 0.000 0.308 40 R C 0.195 176.437 176.300 -0.097 0.000 1.029 40 R CA 0.189 56.259 56.100 -0.049 0.000 0.929 40 R CB 1.352 31.630 30.300 -0.036 0.000 1.046 40 R HN 1.048 nan 8.270 nan 0.000 0.461 41 V N -1.811 118.024 119.914 -0.132 0.000 3.232 41 V HA 0.984 5.104 4.120 0.000 0.000 0.303 41 V C -0.465 175.551 176.094 -0.130 0.000 1.311 41 V CA -0.869 61.362 62.300 -0.115 0.000 1.061 41 V CB 2.381 34.172 31.823 -0.054 0.000 1.085 41 V HN 0.814 nan 8.190 nan 0.000 0.447 42 G N 1.539 110.281 108.800 -0.097 0.000 2.139 42 G HA2 0.562 4.522 3.960 0.000 0.000 0.315 42 G HA3 0.562 4.522 3.960 0.000 0.000 0.315 42 G C -1.483 173.397 174.900 -0.032 0.000 1.599 42 G CA -0.071 44.982 45.100 -0.078 0.000 0.960 42 G HN 1.849 nan 8.290 nan 0.000 0.615 43 L N 1.860 123.072 121.223 -0.019 0.000 2.352 43 L HA 1.054 5.394 4.340 0.000 0.000 0.269 43 L C 0.161 177.051 176.870 0.034 0.000 1.034 43 L CA -0.632 54.222 54.840 0.023 0.000 0.806 43 L CB 2.393 44.472 42.059 0.033 0.000 1.244 43 L HN 0.876 nan 8.230 nan 0.000 0.447 44 G N 1.723 110.580 108.800 0.095 0.000 2.759 44 G HA2 0.499 4.459 3.960 0.000 0.000 0.297 44 G HA3 0.499 4.459 3.960 0.000 0.000 0.297 44 G C -2.302 172.707 174.900 0.182 0.000 1.434 44 G CA -0.427 44.743 45.100 0.117 0.000 0.980 44 G HN 0.555 nan 8.290 nan 0.000 0.531 45 F N 1.701 121.603 119.950 -0.080 0.000 2.467 45 F HA 0.810 5.337 4.527 -0.000 0.000 0.336 45 F C 0.261 175.885 175.800 -0.292 0.000 1.123 45 F CA -0.838 57.110 58.000 -0.086 0.000 0.964 45 F CB 2.129 41.150 39.000 0.034 0.000 1.136 45 F HN 0.699 nan 8.300 nan 0.000 0.447 46 G N 4.378 112.702 108.800 -0.794 0.000 2.620 46 G HA2 0.627 4.587 3.960 0.000 0.000 0.301 46 G HA3 0.627 4.587 3.960 0.000 0.000 0.301 46 G C -2.040 172.470 174.900 -0.649 0.000 1.347 46 G CA -1.007 43.668 45.100 -0.708 0.000 0.971 46 G HN 0.491 nan 8.290 nan 0.000 0.488 47 K N -0.061 120.075 120.400 -0.439 0.000 2.443 47 K HA 0.828 5.148 4.320 0.000 0.000 0.252 47 K C -0.504 176.051 176.600 -0.074 0.000 0.933 47 K CA -0.396 55.742 56.287 -0.248 0.000 0.792 47 K CB 2.561 34.918 32.500 -0.238 0.000 1.185 47 K HN 0.909 nan 8.250 nan 0.000 0.425 48 A N 2.569 125.399 122.820 0.016 0.000 2.574 48 A HA 0.576 4.896 4.320 0.000 0.000 0.297 48 A C -2.418 175.243 177.584 0.128 0.000 1.062 48 A CA -1.574 50.495 52.037 0.053 0.000 0.686 48 A CB 1.077 20.095 19.000 0.030 0.000 1.285 48 A HN 0.461 nan 8.150 nan 0.000 0.403 49 P HA -0.066 nan 4.420 nan 0.000 0.229 49 P C 0.000 177.410 177.300 0.183 0.000 1.147 49 P CA 1.772 64.985 63.100 0.188 0.000 0.766 49 P CB 0.283 32.052 31.700 0.116 0.000 0.775 50 E N -2.986 117.223 120.200 0.015 0.000 2.390 50 E HA 0.188 4.538 4.350 0.000 0.000 0.280 50 E C 0.700 177.058 176.600 -0.402 0.000 0.992 50 E CA -0.588 55.625 56.400 -0.311 0.000 0.790 50 E CB 0.626 30.218 29.700 -0.180 0.000 1.248 50 E HN -0.365 nan 8.360 nan 0.000 0.447 51 V N 2.962 122.468 119.914 -0.681 0.000 2.215 51 V HA -0.131 3.989 4.120 0.000 0.000 0.246 51 V C -1.197 174.794 176.094 -0.171 0.000 1.047 51 V CA 2.202 64.259 62.300 -0.405 0.000 0.999 51 V CB -1.615 29.987 31.823 -0.369 0.000 0.635 51 V HN 0.668 nan 8.190 nan 0.000 0.450 52 P HA -0.208 nan 4.420 nan 0.000 0.214 52 P C 1.968 179.242 177.300 -0.043 0.000 1.172 52 P CA 1.927 64.984 63.100 -0.072 0.000 0.925 52 P CB -0.314 31.345 31.700 -0.068 0.000 0.793 53 L N -1.458 119.737 121.223 -0.046 0.000 1.997 53 L HA -0.258 4.082 4.340 0.000 0.000 0.216 53 L C 2.512 179.385 176.870 0.006 0.000 1.074 53 L CA 2.251 57.084 54.840 -0.011 0.000 0.763 53 L CB -2.055 39.998 42.059 -0.010 0.000 0.890 53 L HN -0.071 nan 8.230 nan 0.000 0.434 54 A N 0.578 123.388 122.820 -0.016 0.000 1.883 54 A HA -0.125 4.195 4.320 0.000 0.000 0.217 54 A C 2.378 179.963 177.584 0.001 0.000 1.186 54 A CA 2.219 54.249 52.037 -0.011 0.000 0.624 54 A CB -1.024 17.977 19.000 0.001 0.000 0.822 54 A HN 0.266 nan 8.150 nan 0.000 0.444 55 V N -0.418 119.502 119.914 0.010 0.000 2.287 55 V HA -0.352 3.768 4.120 0.000 0.000 0.248 55 V C 2.591 178.720 176.094 0.059 0.000 1.053 55 V CA 2.239 64.560 62.300 0.035 0.000 1.027 55 V CB -1.259 30.580 31.823 0.026 0.000 0.646 55 V HN 0.624 nan 8.190 nan 0.000 0.447 56 Q N -0.004 119.826 119.800 0.051 0.000 2.077 56 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 56 Q C 2.486 178.566 176.000 0.134 0.000 0.989 56 Q CA 1.938 57.785 55.803 0.072 0.000 0.853 56 Q CB -0.199 28.567 28.738 0.047 0.000 0.907 56 Q HN 0.601 nan 8.270 nan 0.000 0.418 57 K N -0.415 120.071 120.400 0.144 0.000 2.113 57 K HA -0.189 4.131 4.320 0.000 0.000 0.208 57 K C 1.962 178.789 176.600 0.377 0.000 1.047 57 K CA 1.095 57.541 56.287 0.266 0.000 0.928 57 K CB -0.120 32.492 32.500 0.187 0.000 0.716 57 K HN 0.182 nan 8.250 nan 0.000 0.446 58 A N 0.922 123.861 122.820 0.198 0.000 1.855 58 A HA -0.075 4.245 4.320 0.000 0.000 0.215 58 A C 2.420 180.147 177.584 0.238 0.000 1.191 58 A CA 1.833 53.987 52.037 0.195 0.000 0.613 58 A CB -1.278 17.790 19.000 0.113 0.000 0.829 58 A HN 0.416 nan 8.150 nan 0.000 0.442 59 G N -1.298 107.611 108.800 0.180 0.000 2.545 59 G HA2 -0.365 3.595 3.960 0.000 0.000 0.222 59 G HA3 -0.365 3.595 3.960 0.000 0.000 0.222 59 G C 1.538 176.567 174.900 0.214 0.000 1.126 59 G CA 1.580 46.775 45.100 0.159 0.000 0.754 59 G HN 0.528 nan 8.290 nan 0.000 0.583 60 Y N 0.887 121.229 120.300 0.070 0.000 2.109 60 Y HA -0.053 4.497 4.550 -0.000 0.000 0.281 60 Y C 2.665 178.538 175.900 -0.045 0.000 1.113 60 Y CA 0.925 59.002 58.100 -0.039 0.000 1.098 60 Y CB -1.137 37.221 38.460 -0.171 0.000 0.996 60 Y HN 0.364 nan 8.280 nan 0.000 0.485 61 Y N 0.430 120.727 120.300 -0.004 0.000 2.315 61 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 61 Y C 2.656 178.543 175.900 -0.021 0.000 1.154 61 Y CA 0.820 58.842 58.100 -0.130 0.000 1.229 61 Y CB -0.914 37.460 38.460 -0.143 0.000 0.980 61 Y HN 0.195 nan 8.280 nan 0.000 0.540 62 A N 1.120 124.057 122.820 0.195 0.000 1.836 62 A HA -0.275 4.045 4.320 0.000 0.000 0.215 62 A C 2.213 179.828 177.584 0.050 0.000 1.214 62 A CA 2.189 54.291 52.037 0.109 0.000 0.636 62 A CB -0.897 18.171 19.000 0.112 0.000 0.847 62 A HN 0.394 nan 8.150 nan 0.000 0.451 63 R N -0.880 119.662 120.500 0.071 0.000 2.113 63 R HA -0.232 4.108 4.340 0.000 0.000 0.244 63 R C 2.463 178.780 176.300 0.028 0.000 1.142 63 R CA 2.068 58.186 56.100 0.029 0.000 0.953 63 R CB -0.428 29.939 30.300 0.112 0.000 0.860 63 R HN 0.639 nan 8.270 nan 0.000 0.438 64 R N 1.782 122.341 120.500 0.098 0.000 2.154 64 R HA -0.196 4.144 4.340 0.000 0.000 0.236 64 R C 0.598 176.893 176.300 -0.007 0.000 1.121 64 R CA 2.066 58.197 56.100 0.051 0.000 0.915 64 R CB -1.113 29.152 30.300 -0.058 0.000 0.856 64 R HN 0.136 nan 8.270 nan 0.000 0.431 65 N N 0.068 118.760 118.700 -0.012 0.000 2.381 65 N HA 0.154 4.894 4.740 0.000 0.000 0.241 65 N C -0.535 174.935 175.510 -0.067 0.000 1.279 65 N CA 0.761 53.788 53.050 -0.038 0.000 0.896 65 N CB 0.421 38.886 38.487 -0.036 0.000 1.118 65 N HN 0.438 nan 8.380 nan 0.000 0.438 66 M N 0.560 120.114 119.600 -0.078 0.000 3.069 66 M HA 0.355 4.835 4.480 0.000 0.000 0.274 66 M C -1.898 174.354 176.300 -0.081 0.000 1.146 66 M CA -0.888 54.349 55.300 -0.103 0.000 0.807 66 M CB 1.597 34.119 32.600 -0.129 0.000 1.621 66 M HN 0.294 nan 8.290 nan 0.000 0.521 67 V N 1.408 121.273 119.914 -0.082 0.000 3.036 67 V HA 0.338 4.458 4.120 0.000 0.000 0.288 67 V C -1.752 174.317 176.094 -0.042 0.000 1.407 67 V CA -0.532 61.736 62.300 -0.054 0.000 0.983 67 V CB 2.367 34.162 31.823 -0.048 0.000 1.128 67 V HN 0.900 nan 8.190 nan 0.000 0.439 68 E N 5.152 125.338 120.200 -0.024 0.000 2.324 68 E HA 0.488 4.838 4.350 0.000 0.000 0.271 68 E C -1.038 175.561 176.600 -0.002 0.000 1.028 68 E CA -0.421 55.973 56.400 -0.009 0.000 0.890 68 E CB 1.596 31.295 29.700 -0.001 0.000 1.004 68 E HN 0.485 nan 8.360 nan 0.000 0.431 69 V N 5.889 125.804 119.914 0.003 0.000 2.313 69 V HA 0.214 4.334 4.120 0.000 0.000 0.278 69 V C -2.072 174.033 176.094 0.018 0.000 1.017 69 V CA -1.975 60.332 62.300 0.011 0.000 0.823 69 V CB 1.278 33.106 31.823 0.009 0.000 1.010 69 V HN 0.729 nan 8.190 nan 0.000 0.443 70 P HA 0.149 nan 4.420 nan 0.000 0.244 70 P C 0.089 177.406 177.300 0.028 0.000 1.723 70 P CA 0.152 63.267 63.100 0.024 0.000 1.110 70 P CB -0.088 31.629 31.700 0.028 0.000 1.972 71 L N 0.776 122.014 121.223 0.024 0.000 2.416 71 L HA 0.216 4.556 4.340 0.000 0.000 0.212 71 L C 1.001 177.885 176.870 0.022 0.000 1.200 71 L CA 0.413 55.268 54.840 0.025 0.000 0.841 71 L CB -0.042 42.031 42.059 0.023 0.000 1.299 71 L HN 0.072 nan 8.230 nan 0.000 0.538 72 Q N 0.156 119.969 119.800 0.021 0.000 4.231 72 Q HA 0.151 4.491 4.340 0.000 0.000 0.149 72 Q C -0.405 175.604 176.000 0.016 0.000 0.852 72 Q CA 0.081 55.894 55.803 0.018 0.000 0.789 72 Q CB -0.173 28.578 28.738 0.021 0.000 1.531 72 Q HN 0.616 nan 8.270 nan 0.000 0.456 73 N N 0.609 119.318 118.700 0.015 0.000 2.850 73 N HA -0.256 4.484 4.740 0.000 0.000 0.249 73 N C 0.644 176.163 175.510 0.015 0.000 1.060 73 N CA 1.050 54.109 53.050 0.014 0.000 0.825 73 N CB -0.711 37.783 38.487 0.012 0.000 1.132 73 N HN 0.960 nan 8.380 nan 0.000 0.564 74 G N -2.367 106.443 108.800 0.017 0.000 2.195 74 G HA2 -0.274 3.686 3.960 0.000 0.000 0.224 74 G HA3 -0.274 3.686 3.960 0.000 0.000 0.224 74 G C 0.259 175.170 174.900 0.019 0.000 0.990 74 G CA 1.072 46.183 45.100 0.018 0.000 0.639 74 G HN 0.598 nan 8.290 nan 0.000 0.514 75 T N -0.824 113.742 114.554 0.020 0.000 3.030 75 T HA 0.820 5.170 4.350 0.000 0.000 0.274 75 T C 0.188 174.906 174.700 0.030 0.000 1.187 75 T CA 0.370 62.483 62.100 0.023 0.000 0.949 75 T CB 0.777 69.659 68.868 0.023 0.000 2.268 75 T HN 0.532 nan 8.240 nan 0.000 0.554 76 I N 0.622 121.216 120.570 0.040 0.000 3.006 76 I HA 0.374 4.544 4.170 0.000 0.000 0.306 76 I C -1.680 174.493 176.117 0.093 0.000 1.250 76 I CA -2.532 58.806 61.300 0.062 0.000 0.996 76 I CB 2.901 40.934 38.000 0.056 0.000 1.261 76 I HN 0.449 nan 8.210 nan 0.000 0.442 77 P HA -0.035 nan 4.420 nan 0.000 0.223 77 P C -0.664 176.772 177.300 0.226 0.000 1.151 77 P CA 1.432 64.603 63.100 0.118 0.000 0.787 77 P CB 0.064 31.782 31.700 0.030 0.000 0.788 78 H N -3.184 115.888 119.070 0.004 0.000 2.905 78 H HA 0.272 4.828 4.556 0.000 0.000 0.260 78 H C -1.097 174.234 175.328 0.005 0.000 1.403 78 H CA -1.401 54.650 56.048 0.005 0.000 1.290 78 H CB -0.482 29.283 29.762 0.005 0.000 1.840 78 H HN -0.225 nan 8.280 nan 0.000 0.466 79 E N 2.378 122.525 120.200 -0.089 0.000 2.390 79 E HA 0.547 4.897 4.350 0.000 0.000 0.261 79 E C 0.454 176.885 176.600 -0.282 0.000 1.076 79 E CA -0.443 55.867 56.400 -0.150 0.000 0.905 79 E CB 0.803 30.467 29.700 -0.060 0.000 0.984 79 E HN 0.672 nan 8.360 nan 0.000 0.427 80 I N -2.834 117.620 120.570 -0.193 0.000 2.607 80 I HA 0.458 4.628 4.170 0.000 0.000 0.290 80 I C -0.804 175.267 176.117 -0.078 0.000 1.129 80 I CA -1.165 60.038 61.300 -0.162 0.000 1.042 80 I CB 2.125 40.017 38.000 -0.180 0.000 1.242 80 I HN 0.285 nan 8.210 nan 0.000 0.421 81 E N 4.915 125.083 120.200 -0.052 0.000 2.227 81 E HA 0.653 5.003 4.350 0.000 0.000 0.282 81 E C -1.143 175.450 176.600 -0.012 0.000 1.015 81 E CA -0.863 55.522 56.400 -0.024 0.000 0.823 81 E CB 2.777 32.468 29.700 -0.015 0.000 1.081 81 E HN 0.431 nan 8.360 nan 0.000 0.396 82 V N 3.330 123.246 119.914 0.004 0.000 2.668 82 V HA 0.126 4.246 4.120 0.000 0.000 0.304 82 V C -0.843 175.282 176.094 0.053 0.000 1.071 82 V CA -0.836 61.480 62.300 0.026 0.000 0.894 82 V CB 1.973 33.811 31.823 0.026 0.000 1.008 82 V HN 0.656 nan 8.190 nan 0.000 0.425 83 E N 4.212 124.448 120.200 0.060 0.000 2.081 83 E HA 0.290 4.640 4.350 0.000 0.000 0.276 83 E C -0.853 175.826 176.600 0.133 0.000 0.950 83 E CA -0.615 55.826 56.400 0.069 0.000 0.776 83 E CB 1.565 31.279 29.700 0.024 0.000 1.094 83 E HN 0.542 nan 8.360 nan 0.000 0.402 84 F N 3.692 123.644 119.950 0.002 0.000 2.659 84 F HA 0.222 4.749 4.527 0.000 0.000 0.360 84 F C 1.256 177.056 175.800 0.000 0.000 1.218 84 F CA 0.102 58.110 58.000 0.013 0.000 1.317 84 F CB -0.664 38.354 39.000 0.031 0.000 1.697 84 F HN 0.757 nan 8.300 nan 0.000 0.637 85 G N 2.467 111.115 108.800 -0.252 0.000 4.843 85 G HA2 -0.473 3.487 3.960 0.000 0.000 0.229 85 G HA3 -0.473 3.487 3.960 0.000 0.000 0.229 85 G C 1.353 176.142 174.900 -0.184 0.000 1.384 85 G CA 0.655 45.589 45.100 -0.278 0.000 1.133 85 G HN 1.027 nan 8.290 nan 0.000 0.741 86 A N -0.317 122.376 122.820 -0.212 0.000 1.901 86 A HA 0.644 4.964 4.320 0.000 0.000 0.210 86 A C 1.577 179.129 177.584 -0.054 0.000 1.208 86 A CA 1.938 53.904 52.037 -0.119 0.000 0.644 86 A CB -0.001 18.922 19.000 -0.127 0.000 0.863 86 A HN 1.175 nan 8.150 nan 0.000 0.454 87 S N -0.226 115.466 115.700 -0.012 0.000 2.565 87 S HA 0.548 5.018 4.470 0.000 0.000 0.290 87 S C -0.329 174.299 174.600 0.047 0.000 1.150 87 S CA -0.631 57.585 58.200 0.027 0.000 1.058 87 S CB 1.706 64.939 63.200 0.055 0.000 1.032 87 S HN 0.478 nan 8.310 nan 0.000 0.510 88 K N 1.333 121.750 120.400 0.028 0.000 2.281 88 K HA 0.806 5.126 4.320 0.000 0.000 0.242 88 K C -1.480 175.133 176.600 0.023 0.000 0.971 88 K CA -0.849 55.455 56.287 0.028 0.000 0.834 88 K CB 1.369 33.876 32.500 0.011 0.000 1.181 88 K HN 0.676 nan 8.250 nan 0.000 0.435 89 I N 1.987 122.568 120.570 0.018 0.000 2.753 89 I HA 0.267 4.437 4.170 0.000 0.000 0.291 89 I C -1.974 174.142 176.117 -0.002 0.000 1.425 89 I CA -0.773 60.532 61.300 0.008 0.000 1.039 89 I CB 2.023 40.030 38.000 0.011 0.000 1.349 89 I HN 0.353 nan 8.210 nan 0.000 0.430 90 V N 7.719 127.628 119.914 -0.008 0.000 2.444 90 V HA 0.492 4.612 4.120 0.000 0.000 0.294 90 V C -0.331 175.751 176.094 -0.020 0.000 1.022 90 V CA -0.460 61.830 62.300 -0.017 0.000 0.850 90 V CB 1.560 33.375 31.823 -0.015 0.000 0.992 90 V HN 0.477 nan 8.190 nan 0.000 0.426 91 L N 4.807 126.010 121.223 -0.033 0.000 2.309 91 L HA 0.683 5.023 4.340 0.000 0.000 0.282 91 L C -0.172 176.675 176.870 -0.038 0.000 1.036 91 L CA -0.329 54.492 54.840 -0.032 0.000 0.806 91 L CB 1.553 43.590 42.059 -0.037 0.000 1.220 91 L HN 0.528 nan 8.230 nan 0.000 0.429 92 K N 4.083 124.471 120.400 -0.020 0.000 2.468 92 K HA 0.514 4.834 4.320 0.000 0.000 0.252 92 K C -2.660 173.941 176.600 0.001 0.000 0.932 92 K CA -1.762 54.517 56.287 -0.013 0.000 0.794 92 K CB 2.495 34.991 32.500 -0.007 0.000 1.241 92 K HN 0.171 nan 8.250 nan 0.000 0.428 93 P HA 0.135 nan 4.420 nan 0.000 0.270 93 P C -1.366 175.945 177.300 0.017 0.000 1.223 93 P CA -0.279 62.835 63.100 0.023 0.000 0.785 93 P CB 1.128 32.852 31.700 0.040 0.000 0.923 94 A N 0.769 123.599 122.820 0.017 0.000 2.594 94 A HA 0.653 4.973 4.320 0.000 0.000 0.295 94 A C -0.615 176.976 177.584 0.013 0.000 1.071 94 A CA -0.632 51.413 52.037 0.013 0.000 0.685 94 A CB 1.136 20.142 19.000 0.010 0.000 1.285 94 A HN 0.562 nan 8.150 nan 0.000 0.405 95 A N 1.984 124.811 122.820 0.011 0.000 2.483 95 A HA 0.587 4.907 4.320 0.000 0.000 0.238 95 A C -2.388 175.202 177.584 0.010 0.000 1.070 95 A CA -0.747 51.296 52.037 0.011 0.000 0.770 95 A CB -0.750 18.255 19.000 0.009 0.000 1.008 95 A HN 0.509 nan 8.150 nan 0.000 0.497 96 P HA 0.290 nan 4.420 nan 0.000 0.267 96 P C 0.956 178.261 177.300 0.008 0.000 1.200 96 P CA 1.689 64.795 63.100 0.010 0.000 0.772 96 P CB 0.599 32.305 31.700 0.009 0.000 0.855 97 G N 0.494 109.299 108.800 0.008 0.000 2.175 97 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 97 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 97 G C 0.871 175.775 174.900 0.007 0.000 0.982 97 G CA 0.549 45.654 45.100 0.007 0.000 0.641 97 G HN 0.503 nan 8.290 nan 0.000 0.527 98 T N -0.304 114.254 114.554 0.008 0.000 3.139 98 T HA 0.570 4.920 4.350 0.000 0.000 0.226 98 T C 1.380 176.084 174.700 0.007 0.000 1.010 98 T CA 1.912 64.016 62.100 0.007 0.000 1.487 98 T CB -0.043 68.830 68.868 0.008 0.000 1.204 98 T HN 1.970 nan 8.240 nan 0.000 0.437 99 G N -0.475 108.330 108.800 0.008 0.000 2.369 99 G HA2 0.207 4.167 3.960 0.000 0.000 0.293 99 G HA3 0.207 4.167 3.960 0.000 0.000 0.293 99 G C -1.342 173.563 174.900 0.008 0.000 1.301 99 G CA -0.629 44.476 45.100 0.008 0.000 0.913 99 G HN 0.328 nan 8.290 nan 0.000 0.540 100 V N 1.732 121.651 119.914 0.008 0.000 2.008 100 V HA 0.250 4.370 4.120 0.000 0.000 0.262 100 V C 1.147 177.245 176.094 0.006 0.000 1.580 100 V CA -0.014 62.291 62.300 0.008 0.000 1.515 100 V CB -0.688 31.140 31.823 0.009 0.000 1.474 100 V HN 0.686 nan 8.190 nan 0.000 0.504 101 I N 1.097 121.670 120.570 0.005 0.000 2.311 101 I HA 0.771 4.941 4.170 0.000 0.000 0.297 101 I C 0.173 176.291 176.117 0.003 0.000 1.131 101 I CA 0.293 61.596 61.300 0.004 0.000 1.289 101 I CB 0.082 38.084 38.000 0.004 0.000 1.446 101 I HN 0.392 nan 8.210 nan 0.000 0.524 102 A N 4.210 127.031 122.820 0.003 0.000 2.540 102 A HA 0.760 5.080 4.320 0.000 0.000 0.291 102 A C -0.222 177.363 177.584 0.002 0.000 1.083 102 A CA -0.277 51.761 52.037 0.001 0.000 0.650 102 A CB 0.364 19.364 19.000 0.001 0.000 1.292 102 A HN 0.822 nan 8.150 nan 0.000 0.435 103 G N -1.016 107.784 108.800 0.000 0.000 2.599 103 G HA2 0.597 4.558 3.960 0.000 0.000 0.264 103 G HA3 0.597 4.558 3.960 0.000 0.000 0.264 103 G C 1.233 176.134 174.900 0.001 0.000 1.200 103 G CA 0.526 45.627 45.100 0.000 0.000 0.896 103 G HN 2.084 nan 8.290 nan 0.000 0.536 104 A N 0.088 122.909 122.820 0.002 0.000 1.883 104 A HA -0.212 4.108 4.320 0.000 0.000 0.226 104 A C 2.570 180.157 177.584 0.004 0.000 1.512 104 A CA 2.955 54.994 52.037 0.004 0.000 0.738 104 A CB -1.242 17.759 19.000 0.002 0.000 0.848 104 A HN 0.807 nan 8.150 nan 0.000 0.477 105 V N 1.522 121.435 119.914 -0.000 0.000 2.214 105 V HA -0.170 3.950 4.120 0.000 0.000 0.244 105 V C 0.013 176.108 176.094 0.002 0.000 1.045 105 V CA 2.587 64.886 62.300 -0.001 0.000 0.993 105 V CB -1.760 30.056 31.823 -0.012 0.000 0.633 105 V HN 0.589 nan 8.190 nan 0.000 0.449 106 P HA -0.210 nan 4.420 nan 0.000 0.223 106 P C 1.502 178.804 177.300 0.003 0.000 1.144 106 P CA 1.572 64.672 63.100 -0.000 0.000 0.783 106 P CB -0.112 31.587 31.700 -0.002 0.000 0.771 107 R N 0.872 121.375 120.500 0.005 0.000 2.126 107 R HA -0.156 4.184 4.340 0.000 0.000 0.224 107 R C 2.322 178.628 176.300 0.010 0.000 1.128 107 R CA 2.141 58.246 56.100 0.007 0.000 0.895 107 R CB -1.299 29.006 30.300 0.008 0.000 0.817 107 R HN 0.022 nan 8.270 nan 0.000 0.435 108 A N 1.755 124.583 122.820 0.013 0.000 1.881 108 A HA -0.252 4.068 4.320 0.000 0.000 0.219 108 A C 2.305 179.898 177.584 0.016 0.000 1.215 108 A CA 2.152 54.200 52.037 0.018 0.000 0.648 108 A CB -1.007 18.006 19.000 0.022 0.000 0.832 108 A HN 0.537 nan 8.150 nan 0.000 0.455 109 I N -0.368 120.209 120.570 0.012 0.000 2.229 109 I HA -0.275 3.895 4.170 0.000 0.000 0.250 109 I C 2.337 178.457 176.117 0.005 0.000 1.096 109 I CA 1.591 62.895 61.300 0.007 0.000 1.358 109 I CB -0.940 37.061 38.000 0.002 0.000 1.047 109 I HN 0.354 nan 8.210 nan 0.000 0.422 110 L N -0.652 120.575 121.223 0.007 0.000 2.249 110 L HA -0.078 4.262 4.340 0.000 0.000 0.207 110 L C 2.370 179.248 176.870 0.013 0.000 1.090 110 L CA 0.755 55.599 54.840 0.008 0.000 0.802 110 L CB -0.467 41.596 42.059 0.006 0.000 0.947 110 L HN 0.264 nan 8.230 nan 0.000 0.453 111 E N 0.916 121.125 120.200 0.015 0.000 2.028 111 E HA -0.113 4.237 4.350 0.000 0.000 0.190 111 E C 1.500 178.115 176.600 0.024 0.000 0.984 111 E CA 0.552 56.963 56.400 0.019 0.000 0.800 111 E CB 0.119 29.830 29.700 0.019 0.000 0.758 111 E HN 0.355 nan 8.360 nan 0.000 0.448 112 L N 0.451 121.690 121.223 0.026 0.000 2.994 112 L HA 0.146 4.486 4.340 0.000 0.000 0.256 112 L C 0.774 177.659 176.870 0.026 0.000 1.315 112 L CA 0.130 54.990 54.840 0.033 0.000 1.143 112 L CB -0.152 41.928 42.059 0.036 0.000 1.530 112 L HN 0.162 nan 8.230 nan 0.000 0.422 113 A N -0.848 121.986 122.820 0.023 0.000 2.701 113 A HA 0.506 4.826 4.320 0.000 0.000 0.241 113 A C 1.384 178.982 177.584 0.024 0.000 1.231 113 A CA 0.444 52.492 52.037 0.017 0.000 1.003 113 A CB 0.553 19.558 19.000 0.008 0.000 1.281 113 A HN 0.479 nan 8.150 nan 0.000 0.600 114 G N -0.551 108.265 108.800 0.027 0.000 2.157 114 G HA2 -0.155 3.805 3.960 0.000 0.000 0.248 114 G HA3 -0.155 3.805 3.960 0.000 0.000 0.248 114 G C 0.212 175.125 174.900 0.023 0.000 0.979 114 G CA 0.135 45.252 45.100 0.028 0.000 0.650 114 G HN 1.070 nan 8.290 nan 0.000 0.529 115 V N 0.489 120.415 119.914 0.020 0.000 2.834 115 V HA 0.723 4.843 4.120 0.000 0.000 0.301 115 V C 1.294 177.397 176.094 0.016 0.000 1.066 115 V CA 0.919 63.229 62.300 0.017 0.000 1.052 115 V CB 1.454 33.285 31.823 0.015 0.000 1.021 115 V HN 0.838 nan 8.190 nan 0.000 0.480 116 T N -2.647 111.916 114.554 0.015 0.000 3.328 116 T HA 0.216 4.566 4.350 0.000 0.000 0.297 116 T C -0.166 174.541 174.700 0.012 0.000 0.882 116 T CA -0.150 61.958 62.100 0.013 0.000 0.906 116 T CB 0.186 69.062 68.868 0.014 0.000 1.210 116 T HN 0.633 nan 8.240 nan 0.000 0.631 117 D N 1.090 121.497 120.400 0.012 0.000 2.381 117 D HA 0.478 5.118 4.640 0.000 0.000 0.245 117 D C -1.676 174.631 176.300 0.011 0.000 1.297 117 D CA -0.264 53.743 54.000 0.011 0.000 0.931 117 D CB 1.905 42.712 40.800 0.012 0.000 1.334 117 D HN 0.236 nan 8.370 nan 0.000 0.535 118 I N 1.422 121.997 120.570 0.009 0.000 2.607 118 I HA 0.334 4.504 4.170 0.000 0.000 0.290 118 I C -1.734 174.385 176.117 0.004 0.000 1.129 118 I CA -0.548 60.756 61.300 0.007 0.000 1.042 118 I CB 2.078 40.082 38.000 0.006 0.000 1.242 118 I HN 0.138 nan 8.210 nan 0.000 0.421 119 L N 6.788 128.012 121.223 0.003 0.000 2.265 119 L HA 0.717 5.057 4.340 0.000 0.000 0.289 119 L C -0.189 176.679 176.870 -0.003 0.000 1.033 119 L CA -0.308 54.533 54.840 0.001 0.000 0.814 119 L CB 1.416 43.475 42.059 0.001 0.000 1.203 119 L HN 0.689 nan 8.230 nan 0.000 0.423 120 T N 1.972 116.525 114.554 -0.003 0.000 2.956 120 T HA 0.616 4.966 4.350 0.000 0.000 0.312 120 T C -1.141 173.556 174.700 -0.003 0.000 1.151 120 T CA -0.736 61.361 62.100 -0.005 0.000 1.024 120 T CB 2.152 71.017 68.868 -0.004 0.000 1.140 120 T HN 0.630 nan 8.240 nan 0.000 0.473 121 K N 2.413 122.810 120.400 -0.004 0.000 2.551 121 K HA 0.530 4.850 4.320 0.000 0.000 0.269 121 K C -0.954 175.645 176.600 -0.003 0.000 0.949 121 K CA -0.695 55.590 56.287 -0.003 0.000 0.849 121 K CB 2.073 34.572 32.500 -0.003 0.000 1.411 121 K HN 0.767 nan 8.250 nan 0.000 0.432 122 E N 2.562 122.761 120.200 -0.002 0.000 2.318 122 E HA 0.482 4.832 4.350 0.000 0.000 0.265 122 E C -0.464 176.135 176.600 -0.002 0.000 1.069 122 E CA -0.650 55.750 56.400 -0.001 0.000 0.893 122 E CB 1.131 30.829 29.700 -0.002 0.000 1.076 122 E HN 0.316 nan 8.360 nan 0.000 0.414 123 L N -0.242 120.980 121.223 -0.000 0.000 2.510 123 L HA 0.565 4.905 4.340 0.000 0.000 0.252 123 L C 0.655 177.522 176.870 -0.004 0.000 1.091 123 L CA -0.777 54.061 54.840 -0.003 0.000 0.888 123 L CB 1.525 43.582 42.059 -0.003 0.000 1.507 123 L HN 0.851 nan 8.230 nan 0.000 0.407 124 G N 0.679 109.474 108.800 -0.009 0.000 2.574 124 G HA2 -0.299 3.661 3.960 0.000 0.000 0.282 124 G HA3 -0.299 3.661 3.960 0.000 0.000 0.282 124 G C -0.001 174.890 174.900 -0.015 0.000 1.257 124 G CA 0.192 45.284 45.100 -0.013 0.000 0.956 124 G HN 0.790 nan 8.290 nan 0.000 0.560 125 S N -0.190 115.498 115.700 -0.019 0.000 2.549 125 S HA 0.342 4.812 4.470 0.000 0.000 0.286 125 S C 1.386 175.976 174.600 -0.017 0.000 1.314 125 S CA 0.517 58.703 58.200 -0.023 0.000 1.062 125 S CB 0.358 63.539 63.200 -0.032 0.000 0.865 125 S HN 0.594 nan 8.310 nan 0.000 0.498 126 R N 2.826 123.314 120.500 -0.020 0.000 2.480 126 R HA 0.149 4.489 4.340 0.000 0.000 0.277 126 R C 0.156 176.439 176.300 -0.030 0.000 1.008 126 R CA -0.331 55.758 56.100 -0.019 0.000 1.090 126 R CB -0.220 30.070 30.300 -0.016 0.000 1.234 126 R HN 0.545 nan 8.270 nan 0.000 0.549 127 N N 2.324 121.001 118.700 -0.038 0.000 2.374 127 N HA -0.045 4.695 4.740 0.000 0.000 0.269 127 N C -1.804 173.658 175.510 -0.080 0.000 1.310 127 N CA -1.274 51.739 53.050 -0.062 0.000 0.877 127 N CB 1.092 39.535 38.487 -0.075 0.000 1.096 127 N HN -0.071 nan 8.380 nan 0.000 0.484 128 P HA -0.223 nan 4.420 nan 0.000 0.206 128 P C 1.621 178.827 177.300 -0.156 0.000 1.142 128 P CA 1.580 64.623 63.100 -0.094 0.000 0.946 128 P CB 0.080 31.727 31.700 -0.089 0.000 0.777 129 I N -1.334 119.086 120.570 -0.250 0.000 2.130 129 I HA -0.382 3.788 4.170 0.000 0.000 0.241 129 I C 2.084 177.901 176.117 -0.500 0.000 1.023 129 I CA 2.197 63.227 61.300 -0.451 0.000 1.293 129 I CB -1.129 36.543 38.000 -0.546 0.000 1.001 129 I HN 0.021 nan 8.210 nan 0.000 0.407 130 N N 0.361 118.881 118.700 -0.300 0.000 2.244 130 N HA -0.064 4.676 4.740 0.000 0.000 0.183 130 N C 1.725 177.242 175.510 0.011 0.000 1.016 130 N CA 0.901 53.892 53.050 -0.098 0.000 0.866 130 N CB -0.070 38.443 38.487 0.043 0.000 0.980 130 N HN 0.253 nan 8.380 nan 0.000 0.430 131 I N 0.618 121.166 120.570 -0.036 0.000 2.315 131 I HA -0.131 4.039 4.170 0.000 0.000 0.248 131 I C 2.081 178.182 176.117 -0.026 0.000 1.117 131 I CA 0.593 61.889 61.300 -0.006 0.000 1.404 131 I CB -1.321 36.668 38.000 -0.018 0.000 1.071 131 I HN 0.049 nan 8.210 nan 0.000 0.419 132 A N 1.055 123.838 122.820 -0.063 0.000 1.837 132 A HA -0.274 4.046 4.320 0.000 0.000 0.216 132 A C 2.172 179.782 177.584 0.043 0.000 1.210 132 A CA 1.786 53.816 52.037 -0.012 0.000 0.632 132 A CB -1.360 17.631 19.000 -0.015 0.000 0.843 132 A HN 0.341 nan 8.150 nan 0.000 0.448 133 Y N -0.155 119.977 120.300 -0.280 0.000 2.139 133 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 133 Y C 3.028 178.666 175.900 -0.437 0.000 1.179 133 Y CA 0.543 58.358 58.100 -0.473 0.000 1.161 133 Y CB -1.498 36.396 38.460 -0.944 0.000 0.970 133 Y HN 0.376 nan 8.280 nan 0.000 0.511 134 A N -0.405 122.335 122.820 -0.133 0.000 1.933 134 A HA -0.186 4.134 4.320 0.000 0.000 0.218 134 A C 2.348 179.925 177.584 -0.013 0.000 1.175 134 A CA 2.293 54.325 52.037 -0.008 0.000 0.628 134 A CB -1.132 17.936 19.000 0.114 0.000 0.814 134 A HN 0.464 nan 8.150 nan 0.000 0.444 135 T N 0.111 114.655 114.554 -0.016 0.000 2.821 135 T HA -0.115 4.235 4.350 0.000 0.000 0.267 135 T C 1.972 176.656 174.700 -0.027 0.000 1.046 135 T CA 1.477 63.568 62.100 -0.015 0.000 1.139 135 T CB -0.250 68.612 68.868 -0.009 0.000 0.871 135 T HN 0.297 nan 8.240 nan 0.000 0.454 136 M N 1.412 120.985 119.600 -0.044 0.000 2.139 136 M HA -0.024 4.456 4.480 0.000 0.000 0.260 136 M C 2.337 178.602 176.300 -0.058 0.000 1.078 136 M CA 1.432 56.696 55.300 -0.060 0.000 1.106 136 M CB -1.305 31.235 32.600 -0.099 0.000 1.275 136 M HN 0.084 nan 8.290 nan 0.000 0.425 137 E N 0.347 120.500 120.200 -0.078 0.000 2.333 137 E HA -0.116 4.234 4.350 0.000 0.000 0.200 137 E C 1.836 178.425 176.600 -0.020 0.000 1.010 137 E CA 1.096 57.464 56.400 -0.053 0.000 0.841 137 E CB -0.110 29.554 29.700 -0.061 0.000 0.757 137 E HN 0.467 nan 8.360 nan 0.000 0.508 138 A N 0.641 123.449 122.820 -0.019 0.000 1.832 138 A HA -0.137 4.183 4.320 0.000 0.000 0.214 138 A C 2.382 179.956 177.584 -0.017 0.000 1.200 138 A CA 1.109 53.138 52.037 -0.015 0.000 0.610 138 A CB -0.813 18.177 19.000 -0.016 0.000 0.842 138 A HN 0.253 nan 8.150 nan 0.000 0.444 139 L N -0.732 120.480 121.223 -0.018 0.000 1.990 139 L HA -0.202 4.138 4.340 0.000 0.000 0.213 139 L C 2.573 179.443 176.870 0.000 0.000 1.072 139 L CA 1.789 56.624 54.840 -0.009 0.000 0.755 139 L CB -0.477 41.574 42.059 -0.013 0.000 0.889 139 L HN 0.446 nan 8.230 nan 0.000 0.432 140 R N 0.337 120.830 120.500 -0.011 0.000 2.416 140 R HA -0.154 4.186 4.340 0.000 0.000 0.205 140 R C 1.169 177.474 176.300 0.009 0.000 1.150 140 R CA 0.747 56.843 56.100 -0.007 0.000 1.139 140 R CB 0.007 30.293 30.300 -0.023 0.000 0.861 140 R HN 0.562 nan 8.270 nan 0.000 0.480 141 Q N -0.689 119.124 119.800 0.022 0.000 2.126 141 Q HA 0.149 4.489 4.340 0.000 0.000 0.233 141 Q C -0.493 175.561 176.000 0.091 0.000 0.788 141 Q CA -0.314 55.514 55.803 0.041 0.000 0.968 141 Q CB 0.758 29.512 28.738 0.026 0.000 1.163 141 Q HN 0.218 nan 8.270 nan 0.000 0.471 142 L N 2.744 124.033 121.223 0.109 0.000 2.513 142 L HA 0.038 4.378 4.340 0.000 0.000 0.272 142 L C 0.110 177.087 176.870 0.179 0.000 1.187 142 L CA 0.448 55.446 54.840 0.264 0.000 0.895 142 L CB 0.127 42.301 42.059 0.193 0.000 1.147 142 L HN -0.116 nan 8.230 nan 0.000 0.483 143 R N 1.596 122.179 120.500 0.138 0.000 2.460 143 R HA 0.392 4.732 4.340 0.000 0.000 0.303 143 R C 0.080 176.294 176.300 -0.144 0.000 0.968 143 R CA -0.589 55.491 56.100 -0.033 0.000 0.889 143 R CB 1.499 31.770 30.300 -0.048 0.000 1.123 143 R HN 0.683 nan 8.270 nan 0.000 0.455 144 T N -1.334 113.174 114.554 -0.077 0.000 2.899 144 T HA 0.105 4.455 4.350 0.000 0.000 0.284 144 T C 1.290 175.937 174.700 -0.088 0.000 1.004 144 T CA -0.656 61.396 62.100 -0.080 0.000 1.043 144 T CB 1.220 70.068 68.868 -0.034 0.000 1.013 144 T HN 0.435 nan 8.240 nan 0.000 0.518 145 K N 1.778 122.129 120.400 -0.081 0.000 2.173 145 K HA -0.090 4.230 4.320 0.000 0.000 0.207 145 K C 2.106 178.679 176.600 -0.044 0.000 1.046 145 K CA 2.059 58.307 56.287 -0.066 0.000 0.929 145 K CB -1.139 31.333 32.500 -0.048 0.000 0.720 145 K HN 0.761 nan 8.250 nan 0.000 0.453 146 A N 0.926 123.725 122.820 -0.035 0.000 1.832 146 A HA -0.142 4.178 4.320 0.000 0.000 0.214 146 A C 1.831 179.401 177.584 -0.023 0.000 1.200 146 A CA 1.938 53.961 52.037 -0.023 0.000 0.610 146 A CB -1.057 17.934 19.000 -0.016 0.000 0.842 146 A HN 0.463 nan 8.150 nan 0.000 0.444 147 D N -0.276 120.109 120.400 -0.025 0.000 2.172 147 D HA -0.141 4.499 4.640 0.000 0.000 0.196 147 D C 1.849 178.135 176.300 -0.022 0.000 0.999 147 D CA 1.398 55.386 54.000 -0.019 0.000 0.856 147 D CB -0.413 40.376 40.800 -0.018 0.000 0.934 147 D HN 0.215 nan 8.370 nan 0.000 0.453 148 V N 1.539 121.432 119.914 -0.035 0.000 2.216 148 V HA -0.243 3.877 4.120 0.000 0.000 0.243 148 V C 2.294 178.375 176.094 -0.021 0.000 1.044 148 V CA 2.199 64.479 62.300 -0.034 0.000 0.995 148 V CB -0.774 31.018 31.823 -0.052 0.000 0.633 148 V HN 0.392 nan 8.190 nan 0.000 0.446 149 E N 0.677 120.864 120.200 -0.022 0.000 2.478 149 E HA -0.227 4.123 4.350 0.000 0.000 0.198 149 E C 2.141 178.735 176.600 -0.011 0.000 1.046 149 E CA 0.714 57.105 56.400 -0.015 0.000 0.870 149 E CB -0.355 29.336 29.700 -0.015 0.000 0.818 149 E HN 0.511 nan 8.360 nan 0.000 0.527 150 R N 0.950 121.444 120.500 -0.011 0.000 2.235 150 R HA 0.007 4.347 4.340 0.000 0.000 0.213 150 R C 1.756 178.053 176.300 -0.005 0.000 1.059 150 R CA 0.506 56.602 56.100 -0.007 0.000 0.997 150 R CB 0.087 30.383 30.300 -0.007 0.000 0.884 150 R HN 0.284 nan 8.270 nan 0.000 0.462 151 L N -1.894 119.326 121.223 -0.006 0.000 2.445 151 L HA 0.222 4.562 4.340 0.000 0.000 0.207 151 L C 2.332 179.201 176.870 -0.003 0.000 1.053 151 L CA 0.046 54.884 54.840 -0.003 0.000 0.841 151 L CB -0.355 41.703 42.059 -0.002 0.000 1.074 151 L HN -0.055 nan 8.230 nan 0.000 0.479 152 R N 0.894 121.391 120.500 -0.005 0.000 2.237 152 R HA -0.131 4.209 4.340 0.000 0.000 0.219 152 R C 2.190 178.488 176.300 -0.003 0.000 1.080 152 R CA 1.133 57.231 56.100 -0.004 0.000 0.995 152 R CB 0.126 30.422 30.300 -0.006 0.000 0.875 152 R HN 0.226 nan 8.270 nan 0.000 0.462 153 K N -1.197 119.201 120.400 -0.004 0.000 2.063 153 K HA -0.005 4.315 4.320 0.000 0.000 0.204 153 K C 1.160 177.759 176.600 -0.002 0.000 1.039 153 K CA 1.186 57.471 56.287 -0.003 0.000 0.957 153 K CB 0.036 32.533 32.500 -0.004 0.000 0.764 153 K HN 0.196 nan 8.250 nan 0.000 0.447 154 G N 2.041 110.840 108.800 -0.001 0.000 2.216 154 G HA2 -0.394 3.566 3.960 0.000 0.000 0.269 154 G HA3 -0.394 3.566 3.960 0.000 0.000 0.269 154 G C 0.112 175.012 174.900 -0.000 0.000 0.981 154 G CA 1.167 46.266 45.100 -0.000 0.000 0.658 154 G HN 0.613 nan 8.290 nan 0.000 0.539 155 E N 0.000 120.200 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.400 56.400 -0.000 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