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 1pnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQVTKSVLF VCLGNICRSP IAEAVFRKLV TDQNISDNWV IDSGAVSDWN DATA SEQUENCE VGRSPDPRAV SCLRNHGINT AHKARQVTKE DFVTFDYILC MDESNLRDLN DATA SEQUENCE RKSNQVKNCR AKIELLGSYD PQKQLIIEDP YYGNDADFET VYQQCVRCCR DATA SEQUENCE AFLEKVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 E N 1.398 121.603 120.200 0.007 0.000 2.397 2 E HA 0.543 4.892 4.350 -0.002 0.000 0.293 2 E C -0.315 176.283 176.600 -0.003 0.000 0.930 2 E CA -0.123 56.278 56.400 0.002 0.000 0.793 2 E CB 1.091 30.791 29.700 -0.001 0.000 1.259 2 E HN 0.833 nan 8.360 nan 0.000 0.406 3 Q N 1.605 121.399 119.800 -0.010 0.000 3.023 3 Q HA 0.701 5.039 4.340 -0.002 0.000 0.382 3 Q C -0.948 175.029 176.000 -0.039 0.000 0.763 3 Q CA -0.862 54.928 55.803 -0.021 0.000 0.873 3 Q CB 1.181 29.908 28.738 -0.018 0.000 1.700 3 Q HN 0.351 nan 8.270 nan 0.000 0.379 4 V N 0.024 119.899 119.914 -0.065 0.000 3.019 4 V HA 0.549 4.667 4.120 -0.002 0.000 0.317 4 V C -1.020 174.987 176.094 -0.145 0.000 1.094 4 V CA -0.312 61.935 62.300 -0.088 0.000 1.000 4 V CB 2.074 33.849 31.823 -0.080 0.000 1.060 4 V HN 0.811 nan 8.190 nan 0.000 0.443 5 T N 4.422 118.886 114.554 -0.151 0.000 2.749 5 T HA 0.495 4.844 4.350 -0.002 0.000 0.287 5 T C -0.404 174.126 174.700 -0.284 0.000 0.970 5 T CA -0.428 61.549 62.100 -0.206 0.000 0.980 5 T CB 0.116 68.910 68.868 -0.124 0.000 0.924 5 T HN 0.770 nan 8.240 nan 0.000 0.456 6 K N 2.492 122.576 120.400 -0.526 0.000 2.211 6 K HA 0.769 5.088 4.320 -0.002 0.000 0.237 6 K C -0.633 175.749 176.600 -0.362 0.000 1.002 6 K CA -0.986 54.936 56.287 -0.607 0.000 0.885 6 K CB 1.721 33.428 32.500 -1.321 0.000 1.136 6 K HN 0.674 nan 8.250 nan 0.000 0.448 7 S N -0.749 114.942 115.700 -0.015 0.000 2.536 7 S HA 0.520 4.988 4.470 -0.002 0.000 0.271 7 S C -1.385 173.594 174.600 0.632 0.000 1.134 7 S CA -0.875 57.541 58.200 0.360 0.000 0.897 7 S CB 1.697 64.975 63.200 0.130 0.000 1.094 7 S HN 0.357 nan 8.310 nan 0.000 0.473 8 V N 2.967 123.246 119.914 0.608 0.000 2.760 8 V HA 0.776 4.895 4.120 -0.002 0.000 0.309 8 V C -1.747 174.137 176.094 -0.350 0.000 1.077 8 V CA -0.877 61.486 62.300 0.106 0.000 0.910 8 V CB 1.796 33.438 31.823 -0.301 0.000 1.008 8 V HN 1.050 nan 8.190 nan 0.000 0.424 9 L N 7.119 127.864 121.223 -0.796 0.000 2.298 9 L HA 0.684 5.022 4.340 -0.002 0.000 0.284 9 L C -1.082 175.319 176.870 -0.782 0.000 1.013 9 L CA 0.135 54.364 54.840 -1.018 0.000 0.824 9 L CB 1.101 42.280 42.059 -1.467 0.000 1.221 9 L HN 0.564 nan 8.230 nan 0.000 0.418 10 F N 4.733 124.464 119.950 -0.365 0.000 2.410 10 F HA 0.576 5.102 4.527 -0.002 0.000 0.348 10 F C 0.209 175.870 175.800 -0.232 0.000 1.106 10 F CA -0.383 57.442 58.000 -0.291 0.000 1.163 10 F CB 1.394 40.236 39.000 -0.263 0.000 1.129 10 F HN 0.130 nan 8.300 nan 0.000 0.516 11 V N 2.974 122.870 119.914 -0.031 0.000 2.588 11 V HA 0.577 4.696 4.120 -0.002 0.000 0.304 11 V C -0.331 175.759 176.094 -0.007 0.000 1.042 11 V CA -0.829 61.446 62.300 -0.042 0.000 0.877 11 V CB 1.687 33.462 31.823 -0.081 0.000 0.996 11 V HN 1.089 nan 8.190 nan 0.000 0.425 12 C N 3.620 122.921 119.300 0.001 0.000 3.259 12 C HA 0.720 5.179 4.460 -0.002 0.000 0.328 12 C C 1.181 176.181 174.990 0.017 0.000 1.425 12 C CA -0.580 58.444 59.018 0.009 0.000 1.465 12 C CB 1.102 28.849 27.740 0.011 0.000 1.890 12 C HN 0.787 nan 8.230 nan 0.000 0.450 13 L N 1.867 123.100 121.223 0.015 0.000 2.005 13 L HA 0.260 4.599 4.340 -0.002 0.000 0.207 13 L C 2.097 178.988 176.870 0.034 0.000 1.072 13 L CA 2.958 57.808 54.840 0.017 0.000 0.744 13 L CB -0.975 41.084 42.059 0.000 0.000 0.895 13 L HN 1.020 nan 8.230 nan 0.000 0.433 14 G N -2.203 106.620 108.800 0.039 0.000 2.833 14 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.210 14 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.210 14 G C 0.684 175.634 174.900 0.083 0.000 1.139 14 G CA 0.342 45.483 45.100 0.068 0.000 0.771 14 G HN 0.618 nan 8.290 nan 0.000 0.535 15 N N -0.154 118.589 118.700 0.071 0.000 2.725 15 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 15 N C 1.148 176.730 175.510 0.120 0.000 1.103 15 N CA 0.745 53.846 53.050 0.085 0.000 0.707 15 N CB -0.715 37.837 38.487 0.109 0.000 1.043 15 N HN 0.594 nan 8.380 nan 0.000 0.553 16 I N -5.485 115.156 120.570 0.117 0.000 4.338 16 I HA 0.241 4.409 4.170 -0.002 0.000 0.315 16 I C 1.575 177.792 176.117 0.168 0.000 1.262 16 I CA -0.237 61.149 61.300 0.144 0.000 1.298 16 I CB 0.197 38.287 38.000 0.150 0.000 1.257 16 I HN 0.109 nan 8.210 nan 0.000 0.444 17 C N 0.956 120.360 119.300 0.172 0.000 2.426 17 C HA 0.315 4.773 4.460 -0.002 0.000 0.318 17 C C 2.773 177.853 174.990 0.149 0.000 1.451 17 C CA 0.174 59.335 59.018 0.238 0.000 2.090 17 C CB -0.395 27.507 27.740 0.271 0.000 2.151 17 C HN 0.358 nan 8.230 nan 0.000 0.608 18 R N 2.277 122.814 120.500 0.062 0.000 2.055 18 R HA -0.069 4.270 4.340 -0.002 0.000 0.226 18 R C 2.381 178.666 176.300 -0.025 0.000 1.135 18 R CA 1.903 58.008 56.100 0.007 0.000 0.959 18 R CB -0.507 29.781 30.300 -0.020 0.000 0.854 18 R HN 0.638 nan 8.270 nan 0.000 0.431 19 S N 0.589 116.275 115.700 -0.023 0.000 2.428 19 S HA 0.037 4.505 4.470 -0.002 0.000 0.230 19 S C -1.127 173.397 174.600 -0.126 0.000 1.014 19 S CA 0.388 58.554 58.200 -0.057 0.000 0.957 19 S CB -0.871 62.322 63.200 -0.012 0.000 0.784 19 S HN 0.099 nan 8.310 nan 0.000 0.499 20 P HA 0.097 nan 4.420 nan 0.000 0.219 20 P C 1.375 178.623 177.300 -0.086 0.000 1.150 20 P CA 0.741 63.766 63.100 -0.125 0.000 0.814 20 P CB -0.140 31.552 31.700 -0.012 0.000 0.787 21 I N -0.420 120.122 120.570 -0.047 0.000 2.202 21 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 21 I C 2.411 178.435 176.117 -0.154 0.000 1.091 21 I CA 1.414 62.701 61.300 -0.023 0.000 1.368 21 I CB -0.857 37.180 38.000 0.063 0.000 1.058 21 I HN -0.103 nan 8.210 nan 0.000 0.410 22 A N 0.391 123.037 122.820 -0.291 0.000 1.883 22 A HA -0.296 4.022 4.320 -0.002 0.000 0.217 22 A C 2.322 179.397 177.584 -0.848 0.000 1.186 22 A CA 2.110 53.774 52.037 -0.621 0.000 0.624 22 A CB -0.798 17.748 19.000 -0.757 0.000 0.822 22 A HN 0.518 nan 8.150 nan 0.000 0.444 23 E N -0.115 119.701 120.200 -0.640 0.000 2.070 23 E HA -0.196 4.152 4.350 -0.002 0.000 0.197 23 E C 2.114 178.646 176.600 -0.114 0.000 1.004 23 E CA 1.346 57.561 56.400 -0.308 0.000 0.805 23 E CB -0.282 29.348 29.700 -0.116 0.000 0.744 23 E HN 0.531 nan 8.360 nan 0.000 0.451 24 A N 0.494 123.253 122.820 -0.103 0.000 1.898 24 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 24 A C 2.421 179.987 177.584 -0.029 0.000 1.181 24 A CA 1.238 53.260 52.037 -0.024 0.000 0.620 24 A CB -0.571 18.432 19.000 0.005 0.000 0.819 24 A HN 0.231 nan 8.150 nan 0.000 0.442 25 V N -1.315 118.555 119.914 -0.073 0.000 2.295 25 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 25 V C 2.266 178.299 176.094 -0.102 0.000 1.049 25 V CA 2.237 64.484 62.300 -0.088 0.000 1.024 25 V CB -0.845 30.869 31.823 -0.182 0.000 0.648 25 V HN 0.627 nan 8.190 nan 0.000 0.447 26 F N 0.893 120.677 119.950 -0.277 0.000 2.134 26 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 26 F C 2.578 178.302 175.800 -0.127 0.000 1.097 26 F CA 1.693 59.569 58.000 -0.207 0.000 1.264 26 F CB -0.234 38.661 39.000 -0.174 0.000 1.001 26 F HN -0.036 nan 8.300 nan 0.000 0.479 27 R N -0.069 120.424 120.500 -0.011 0.000 2.096 27 R HA -0.203 4.135 4.340 -0.002 0.000 0.235 27 R C 2.176 178.393 176.300 -0.138 0.000 1.127 27 R CA 1.603 57.671 56.100 -0.053 0.000 0.968 27 R CB -0.337 29.985 30.300 0.036 0.000 0.861 27 R HN 0.122 nan 8.270 nan 0.000 0.440 28 K N 1.151 121.480 120.400 -0.118 0.000 2.097 28 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 28 K C 1.802 178.300 176.600 -0.170 0.000 1.050 28 K CA 1.164 57.390 56.287 -0.102 0.000 0.938 28 K CB -0.196 32.274 32.500 -0.049 0.000 0.718 28 K HN 0.096 nan 8.250 nan 0.000 0.442 29 L N -0.208 120.847 121.223 -0.280 0.000 2.017 29 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 29 L C 2.250 178.899 176.870 -0.368 0.000 1.073 29 L CA 1.041 55.682 54.840 -0.332 0.000 0.745 29 L CB -0.446 41.350 42.059 -0.439 0.000 0.894 29 L HN 0.012 nan 8.230 nan 0.000 0.432 30 V N -0.667 118.930 119.914 -0.529 0.000 2.343 30 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 30 V C 2.546 178.522 176.094 -0.197 0.000 1.051 30 V CA 2.256 64.294 62.300 -0.437 0.000 1.036 30 V CB -0.549 30.930 31.823 -0.574 0.000 0.654 30 V HN 0.478 nan 8.190 nan 0.000 0.451 31 T N -0.474 113.987 114.554 -0.154 0.000 2.746 31 T HA -0.177 4.171 4.350 -0.002 0.000 0.267 31 T C 1.613 176.274 174.700 -0.064 0.000 1.039 31 T CA 1.619 63.675 62.100 -0.073 0.000 1.142 31 T CB -0.354 68.485 68.868 -0.047 0.000 0.866 31 T HN 0.463 nan 8.240 nan 0.000 0.444 32 D N 1.403 121.752 120.400 -0.085 0.000 2.219 32 D HA -0.036 4.603 4.640 -0.002 0.000 0.205 32 D C 1.756 178.020 176.300 -0.060 0.000 0.970 32 D CA 0.889 54.851 54.000 -0.065 0.000 0.851 32 D CB -0.130 40.629 40.800 -0.068 0.000 0.943 32 D HN 0.508 nan 8.370 nan 0.000 0.488 33 Q N 0.120 119.873 119.800 -0.079 0.000 2.204 33 Q HA 0.145 4.484 4.340 -0.002 0.000 0.209 33 Q C -0.205 175.779 176.000 -0.026 0.000 0.861 33 Q CA -0.277 55.492 55.803 -0.057 0.000 0.971 33 Q CB 0.423 29.115 28.738 -0.077 0.000 1.095 33 Q HN 0.090 nan 8.270 nan 0.000 0.486 34 N N 1.118 119.805 118.700 -0.021 0.000 2.693 34 N HA -0.193 4.545 4.740 -0.002 0.000 0.249 34 N C 0.276 175.804 175.510 0.031 0.000 1.119 34 N CA 1.174 54.226 53.050 0.005 0.000 0.717 34 N CB -1.054 37.437 38.487 0.006 0.000 1.071 34 N HN 0.567 nan 8.380 nan 0.000 0.555 35 I N -4.373 116.222 120.570 0.041 0.000 4.009 35 I HA 0.217 4.385 4.170 -0.002 0.000 0.331 35 I C 1.437 177.675 176.117 0.201 0.000 1.462 35 I CA -0.424 60.951 61.300 0.125 0.000 1.117 35 I CB 0.478 38.584 38.000 0.176 0.000 1.091 35 I HN -0.176 nan 8.210 nan 0.000 0.410 36 S N 1.791 117.562 115.700 0.118 0.000 2.387 36 S HA -0.189 4.280 4.470 -0.002 0.000 0.230 36 S C 1.393 176.103 174.600 0.184 0.000 1.035 36 S CA 1.955 60.244 58.200 0.149 0.000 1.014 36 S CB -0.404 62.849 63.200 0.087 0.000 0.836 36 S HN 0.579 nan 8.310 nan 0.000 0.466 37 D N 1.399 121.875 120.400 0.127 0.000 2.354 37 D HA -0.040 4.598 4.640 -0.002 0.000 0.216 37 D C 0.833 177.189 176.300 0.094 0.000 0.970 37 D CA 0.716 54.774 54.000 0.097 0.000 0.905 37 D CB -0.242 40.594 40.800 0.061 0.000 0.903 37 D HN 0.386 nan 8.370 nan 0.000 0.508 38 N N -0.736 118.046 118.700 0.136 0.000 2.204 38 N HA 0.032 4.771 4.740 -0.002 0.000 0.219 38 N C -0.604 174.856 175.510 -0.083 0.000 1.151 38 N CA -0.068 52.992 53.050 0.016 0.000 0.867 38 N CB 0.631 39.099 38.487 -0.032 0.000 1.043 38 N HN 0.137 nan 8.380 nan 0.000 0.516 39 W N 0.478 121.834 121.300 0.094 0.000 2.785 39 W HA 0.479 5.138 4.660 -0.002 0.000 0.333 39 W C -0.516 176.098 176.519 0.159 0.000 1.062 39 W CA -0.580 56.859 57.345 0.156 0.000 1.233 39 W CB 1.492 31.082 29.460 0.216 0.000 1.413 39 W HN -0.395 nan 8.180 nan 0.000 0.489 40 V N 5.610 125.773 119.914 0.414 0.000 2.384 40 V HA 0.489 4.608 4.120 -0.002 0.000 0.287 40 V C -0.133 176.268 176.094 0.512 0.000 1.020 40 V CA -0.769 61.733 62.300 0.337 0.000 0.850 40 V CB 0.782 32.690 31.823 0.141 0.000 0.987 40 V HN 0.369 nan 8.190 nan 0.000 0.436 41 I N 4.010 124.859 120.570 0.465 0.000 2.646 41 I HA 0.704 4.872 4.170 -0.002 0.000 0.299 41 I C -0.804 175.533 176.117 0.366 0.000 1.036 41 I CA -0.305 61.270 61.300 0.457 0.000 1.074 41 I CB 2.338 40.620 38.000 0.470 0.000 1.258 41 I HN 0.554 nan 8.210 nan 0.000 0.430 42 D N 2.059 122.608 120.400 0.248 0.000 2.671 42 D HA 0.527 5.165 4.640 -0.002 0.000 0.273 42 D C -1.546 174.753 176.300 -0.002 0.000 1.264 42 D CA -0.158 53.934 54.000 0.154 0.000 0.788 42 D CB 2.294 43.234 40.800 0.234 0.000 1.324 42 D HN 0.544 nan 8.370 nan 0.000 0.424 43 S N -0.210 115.464 115.700 -0.043 0.000 2.549 43 S HA 0.959 5.428 4.470 -0.002 0.000 0.280 43 S C -0.192 174.398 174.600 -0.017 0.000 1.109 43 S CA -0.367 57.765 58.200 -0.113 0.000 0.905 43 S CB 2.001 65.060 63.200 -0.234 0.000 1.081 43 S HN 0.679 nan 8.310 nan 0.000 0.477 44 G N -0.022 108.760 108.800 -0.030 0.000 2.682 44 G HA2 0.819 4.778 3.960 -0.002 0.000 0.290 44 G HA3 0.819 4.778 3.960 -0.002 0.000 0.290 44 G C -1.265 173.642 174.900 0.011 0.000 1.425 44 G CA -0.457 44.655 45.100 0.020 0.000 0.807 44 G HN 1.297 nan 8.290 nan 0.000 0.482 45 A N -0.765 122.073 122.820 0.031 0.000 2.356 45 A HA 0.704 5.023 4.320 -0.002 0.000 0.323 45 A C 0.892 178.495 177.584 0.032 0.000 1.119 45 A CA -0.437 51.623 52.037 0.038 0.000 0.790 45 A CB 1.770 20.808 19.000 0.065 0.000 1.273 45 A HN 1.027 nan 8.150 nan 0.000 0.452 46 V N 0.920 120.855 119.914 0.036 0.000 2.407 46 V HA -0.038 4.081 4.120 -0.002 0.000 0.245 46 V C 1.592 177.719 176.094 0.055 0.000 1.041 46 V CA 2.147 64.474 62.300 0.044 0.000 1.040 46 V CB -0.226 31.621 31.823 0.039 0.000 0.671 46 V HN 0.819 nan 8.190 nan 0.000 0.455 47 S N 0.532 116.269 115.700 0.062 0.000 2.610 47 S HA 0.138 4.606 4.470 -0.002 0.000 0.273 47 S C 0.718 175.384 174.600 0.110 0.000 1.274 47 S CA -0.177 58.075 58.200 0.087 0.000 1.023 47 S CB 1.130 64.385 63.200 0.092 0.000 0.962 47 S HN 0.644 nan 8.310 nan 0.000 0.523 48 D N 1.942 122.423 120.400 0.134 0.000 2.369 48 D HA -0.054 4.584 4.640 -0.002 0.000 0.211 48 D C 1.391 177.779 176.300 0.147 0.000 1.077 48 D CA -0.146 53.923 54.000 0.116 0.000 0.842 48 D CB -0.468 40.385 40.800 0.087 0.000 0.947 48 D HN 0.719 nan 8.370 nan 0.000 0.509 49 W N 1.731 123.030 121.300 -0.003 0.000 2.364 49 W HA -0.126 4.533 4.660 -0.003 0.000 0.281 49 W C -0.148 176.366 176.519 -0.007 0.000 1.219 49 W CA 1.158 58.498 57.345 -0.008 0.000 1.220 49 W CB 0.079 29.526 29.460 -0.022 0.000 1.127 49 W HN 0.006 nan 8.180 nan 0.000 0.556 50 N N -0.007 118.736 118.700 0.071 0.000 2.235 50 N HA 0.007 4.746 4.740 -0.002 0.000 0.231 50 N C 0.063 175.556 175.510 -0.028 0.000 1.177 50 N CA -0.183 52.851 53.050 -0.026 0.000 0.874 50 N CB 0.846 39.382 38.487 0.082 0.000 1.097 50 N HN -0.118 nan 8.380 nan 0.000 0.518 51 V N -0.818 119.078 119.914 -0.029 0.000 2.901 51 V HA 0.376 4.494 4.120 -0.002 0.000 0.307 51 V C 1.406 177.470 176.094 -0.050 0.000 1.084 51 V CA 0.787 63.073 62.300 -0.023 0.000 1.184 51 V CB 0.410 32.227 31.823 -0.011 0.000 0.941 51 V HN 0.457 nan 8.190 nan 0.000 0.493 52 G N 3.796 112.568 108.800 -0.047 0.000 2.267 52 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.257 52 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.257 52 G C 0.504 175.373 174.900 -0.051 0.000 0.998 52 G CA 0.558 45.624 45.100 -0.056 0.000 0.620 52 G HN 1.019 nan 8.290 nan 0.000 0.529 53 R N 1.023 121.500 120.500 -0.038 0.000 2.539 53 R HA 0.528 4.867 4.340 -0.002 0.000 0.275 53 R C 0.536 176.837 176.300 0.002 0.000 1.077 53 R CA 0.106 56.194 56.100 -0.020 0.000 1.097 53 R CB 0.690 30.984 30.300 -0.009 0.000 1.018 53 R HN 0.273 nan 8.270 nan 0.000 0.483 54 S N 2.621 118.325 115.700 0.008 0.000 2.608 54 S HA 0.208 4.677 4.470 -0.002 0.000 0.261 54 S C -2.092 172.542 174.600 0.057 0.000 1.314 54 S CA -1.026 57.190 58.200 0.027 0.000 0.992 54 S CB 0.485 63.695 63.200 0.016 0.000 0.935 54 S HN 0.418 nan 8.310 nan 0.000 0.564 55 P HA 0.096 nan 4.420 nan 0.000 0.271 55 P C -0.279 177.056 177.300 0.058 0.000 1.218 55 P CA -0.376 62.777 63.100 0.089 0.000 0.780 55 P CB 0.263 32.018 31.700 0.091 0.000 0.901 56 D N 3.500 123.949 120.400 0.082 0.000 2.601 56 D HA -0.088 4.550 4.640 -0.002 0.000 0.229 56 D C -1.322 174.939 176.300 -0.066 0.000 1.140 56 D CA -0.794 53.227 54.000 0.035 0.000 0.862 56 D CB 0.530 41.386 40.800 0.094 0.000 1.192 56 D HN 0.144 nan 8.370 nan 0.000 0.480 57 P HA -0.060 nan 4.420 nan 0.000 0.220 57 P C 1.078 178.240 177.300 -0.231 0.000 1.148 57 P CA 1.080 64.103 63.100 -0.129 0.000 0.803 57 P CB 0.205 31.842 31.700 -0.105 0.000 0.782 58 R N -0.462 119.792 120.500 -0.410 0.000 2.119 58 R HA 0.091 4.430 4.340 -0.002 0.000 0.222 58 R C 2.293 178.164 176.300 -0.716 0.000 1.088 58 R CA 1.170 56.844 56.100 -0.710 0.000 0.984 58 R CB -0.789 28.735 30.300 -1.293 0.000 0.884 58 R HN 0.127 nan 8.270 nan 0.000 0.447 59 A N 0.659 123.186 122.820 -0.489 0.000 1.897 59 A HA -0.068 4.250 4.320 -0.002 0.000 0.215 59 A C 2.284 179.826 177.584 -0.070 0.000 1.181 59 A CA 1.053 53.023 52.037 -0.110 0.000 0.620 59 A CB -0.458 18.602 19.000 0.101 0.000 0.821 59 A HN 0.081 nan 8.150 nan 0.000 0.443 60 V N 1.170 121.035 119.914 -0.083 0.000 2.287 60 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 60 V C 2.991 179.040 176.094 -0.076 0.000 1.053 60 V CA 2.523 64.791 62.300 -0.053 0.000 1.027 60 V CB -0.978 30.820 31.823 -0.043 0.000 0.646 60 V HN 0.796 nan 8.190 nan 0.000 0.447 61 S N -1.155 114.474 115.700 -0.118 0.000 2.453 61 S HA -0.218 4.250 4.470 -0.002 0.000 0.231 61 S C 2.034 176.563 174.600 -0.117 0.000 1.005 61 S CA 1.224 59.354 58.200 -0.116 0.000 0.949 61 S CB -1.065 62.059 63.200 -0.126 0.000 0.774 61 S HN 0.639 nan 8.310 nan 0.000 0.510 62 C N 1.360 120.592 119.300 -0.113 0.000 2.432 62 C HA 0.075 4.533 4.460 -0.002 0.000 0.277 62 C C 2.452 177.404 174.990 -0.063 0.000 1.249 62 C CA 0.612 59.590 59.018 -0.067 0.000 1.725 62 C CB -1.597 26.157 27.740 0.024 0.000 2.028 62 C HN 0.503 nan 8.230 nan 0.000 0.477 63 L N 1.161 122.363 121.223 -0.035 0.000 2.042 63 L HA -0.049 4.289 4.340 -0.002 0.000 0.210 63 L C 2.734 179.578 176.870 -0.043 0.000 1.076 63 L CA 1.794 56.623 54.840 -0.018 0.000 0.749 63 L CB -1.277 40.797 42.059 0.024 0.000 0.893 63 L HN 0.280 nan 8.230 nan 0.000 0.432 64 R N -0.155 120.307 120.500 -0.062 0.000 2.096 64 R HA -0.088 4.250 4.340 -0.002 0.000 0.235 64 R C 1.953 178.180 176.300 -0.122 0.000 1.127 64 R CA 0.796 56.852 56.100 -0.073 0.000 0.968 64 R CB -0.997 29.261 30.300 -0.069 0.000 0.861 64 R HN 0.394 nan 8.270 nan 0.000 0.440 65 N N 0.050 118.636 118.700 -0.189 0.000 2.205 65 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 65 N C 0.768 175.991 175.510 -0.478 0.000 1.015 65 N CA 1.227 54.081 53.050 -0.327 0.000 0.862 65 N CB -0.224 38.023 38.487 -0.399 0.000 0.986 65 N HN 0.471 nan 8.380 nan 0.000 0.429 66 H N -1.336 117.600 119.070 -0.224 0.000 2.517 66 H HA 0.333 4.888 4.556 -0.002 0.000 0.282 66 H C 1.162 176.440 175.328 -0.084 0.000 1.023 66 H CA 0.400 56.326 56.048 -0.203 0.000 1.169 66 H CB 0.145 29.648 29.762 -0.432 0.000 1.454 66 H HN 0.224 nan 8.280 nan 0.000 0.556 67 G N 0.733 109.519 108.800 -0.023 0.000 2.143 67 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.248 67 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.248 67 G C 0.041 174.951 174.900 0.017 0.000 0.991 67 G CA 0.234 45.332 45.100 -0.004 0.000 0.689 67 G HN 0.357 nan 8.290 nan 0.000 0.522 68 I N 0.316 120.901 120.570 0.026 0.000 2.562 68 I HA 0.455 4.624 4.170 -0.002 0.000 0.301 68 I C -0.161 175.968 176.117 0.020 0.000 1.003 68 I CA -1.098 60.222 61.300 0.035 0.000 1.127 68 I CB 1.757 39.800 38.000 0.071 0.000 1.304 68 I HN -0.009 nan 8.210 nan 0.000 0.446 69 N N 1.919 120.633 118.700 0.022 0.000 2.381 69 N HA 0.555 5.293 4.740 -0.002 0.000 0.294 69 N C -1.067 174.463 175.510 0.034 0.000 1.216 69 N CA -0.410 52.652 53.050 0.021 0.000 0.803 69 N CB 2.614 41.110 38.487 0.015 0.000 1.372 69 N HN 0.531 nan 8.380 nan 0.000 0.500 70 T N -1.426 113.152 114.554 0.040 0.000 2.894 70 T HA 0.639 4.987 4.350 -0.002 0.000 0.309 70 T C -1.192 173.550 174.700 0.069 0.000 1.208 70 T CA -0.381 61.756 62.100 0.063 0.000 1.016 70 T CB 1.298 70.210 68.868 0.073 0.000 1.192 70 T HN 0.466 nan 8.240 nan 0.000 0.491 71 A N 2.394 125.269 122.820 0.091 0.000 2.610 71 A HA 0.384 4.702 4.320 -0.002 0.000 0.291 71 A C 0.058 177.691 177.584 0.082 0.000 1.116 71 A CA -0.148 51.930 52.037 0.069 0.000 0.963 71 A CB -0.604 18.427 19.000 0.050 0.000 1.220 71 A HN 0.917 nan 8.150 nan 0.000 0.530 72 H N 1.445 120.534 119.070 0.032 0.000 2.897 72 H HA 0.382 4.936 4.556 -0.002 0.000 0.347 72 H C -0.088 175.257 175.328 0.029 0.000 1.068 72 H CA 1.235 57.305 56.048 0.037 0.000 1.426 72 H CB 0.453 30.240 29.762 0.042 0.000 1.410 72 H HN 0.224 nan 8.280 nan 0.000 0.597 73 K N 3.066 123.091 120.400 -0.625 0.000 2.292 73 K HA 0.534 4.853 4.320 -0.002 0.000 0.257 73 K C -0.688 175.671 176.600 -0.402 0.000 0.940 73 K CA -0.951 55.133 56.287 -0.339 0.000 0.811 73 K CB 1.895 34.270 32.500 -0.208 0.000 1.120 73 K HN 0.744 nan 8.250 nan 0.000 0.428 74 A N 3.424 126.193 122.820 -0.084 0.000 2.567 74 A HA 0.075 4.394 4.320 -0.002 0.000 0.240 74 A C 0.056 177.638 177.584 -0.003 0.000 1.053 74 A CA 0.381 52.441 52.037 0.040 0.000 0.755 74 A CB -0.102 18.942 19.000 0.074 0.000 0.978 74 A HN 0.906 nan 8.150 nan 0.000 0.507 75 R N 1.721 122.259 120.500 0.064 0.000 2.808 75 R HA 0.606 4.945 4.340 -0.002 0.000 0.272 75 R C -0.560 175.775 176.300 0.058 0.000 0.995 75 R CA -0.833 55.293 56.100 0.043 0.000 0.917 75 R CB 1.047 31.369 30.300 0.036 0.000 1.217 75 R HN 0.733 nan 8.270 nan 0.000 0.471 76 Q N 1.725 121.550 119.800 0.042 0.000 2.259 76 Q HA 0.299 4.637 4.340 -0.002 0.000 0.246 76 Q C -0.687 175.325 176.000 0.020 0.000 0.920 76 Q CA -0.847 54.980 55.803 0.039 0.000 0.895 76 Q CB 1.667 30.430 28.738 0.042 0.000 1.220 76 Q HN 0.518 nan 8.270 nan 0.000 0.439 77 V N 2.978 122.893 119.914 0.001 0.000 2.811 77 V HA 0.205 4.324 4.120 -0.002 0.000 0.302 77 V C 0.586 176.670 176.094 -0.017 0.000 1.063 77 V CA 0.297 62.564 62.300 -0.055 0.000 1.088 77 V CB 1.000 32.761 31.823 -0.103 0.000 0.982 77 V HN 1.029 nan 8.190 nan 0.000 0.485 78 T N 0.951 115.480 114.554 -0.042 0.000 2.888 78 T HA 0.450 4.799 4.350 -0.002 0.000 0.288 78 T C 0.674 175.410 174.700 0.059 0.000 1.063 78 T CA -0.887 61.232 62.100 0.032 0.000 1.010 78 T CB 1.733 70.625 68.868 0.039 0.000 1.214 78 T HN 0.459 nan 8.240 nan 0.000 0.533 79 K N 0.128 120.620 120.400 0.154 0.000 2.097 79 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 79 K C 1.812 178.549 176.600 0.229 0.000 1.049 79 K CA 1.734 58.183 56.287 0.270 0.000 0.933 79 K CB -0.141 32.471 32.500 0.186 0.000 0.717 79 K HN 0.628 nan 8.250 nan 0.000 0.442 80 E N 0.959 121.227 120.200 0.112 0.000 2.274 80 E HA -0.134 4.214 4.350 -0.002 0.000 0.194 80 E C 1.310 177.949 176.600 0.066 0.000 0.996 80 E CA 0.806 57.256 56.400 0.083 0.000 0.840 80 E CB -0.138 29.592 29.700 0.049 0.000 0.772 80 E HN 0.198 nan 8.360 nan 0.000 0.491 81 D N 0.185 120.587 120.400 0.004 0.000 2.158 81 D HA -0.164 4.474 4.640 -0.002 0.000 0.197 81 D C 1.249 177.532 176.300 -0.029 0.000 0.995 81 D CA 0.961 54.960 54.000 -0.002 0.000 0.846 81 D CB -0.207 40.422 40.800 -0.286 0.000 0.941 81 D HN 0.248 nan 8.370 nan 0.000 0.456 82 F N 0.085 120.105 119.950 0.118 0.000 2.502 82 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 82 F C 2.229 178.060 175.800 0.052 0.000 1.111 82 F CA 0.384 58.429 58.000 0.074 0.000 1.445 82 F CB -0.311 38.712 39.000 0.038 0.000 1.081 82 F HN -0.081 nan 8.300 nan 0.000 0.558 83 V N -3.930 116.091 119.914 0.179 0.000 3.643 83 V HA 0.134 4.253 4.120 -0.002 0.000 0.280 83 V C 1.556 177.664 176.094 0.023 0.000 1.351 83 V CA 1.042 63.398 62.300 0.094 0.000 1.073 83 V CB -0.544 31.320 31.823 0.070 0.000 0.863 83 V HN 0.335 nan 8.190 nan 0.000 0.436 84 T N -3.116 111.435 114.554 -0.004 0.000 3.000 84 T HA 0.369 4.717 4.350 -0.002 0.000 0.248 84 T C 0.280 174.817 174.700 -0.273 0.000 1.034 84 T CA 0.041 62.047 62.100 -0.157 0.000 1.060 84 T CB -0.331 68.394 68.868 -0.240 0.000 0.983 84 T HN 0.294 nan 8.240 nan 0.000 0.482 85 F N 2.472 122.402 119.950 -0.033 0.000 2.385 85 F HA 0.455 4.981 4.527 -0.002 0.000 0.336 85 F C 1.120 176.896 175.800 -0.040 0.000 1.100 85 F CA -1.126 56.859 58.000 -0.025 0.000 1.116 85 F CB 1.213 40.187 39.000 -0.045 0.000 1.166 85 F HN -0.116 nan 8.300 nan 0.000 0.511 86 D N 1.091 121.589 120.400 0.164 0.000 2.117 86 D HA -0.125 4.514 4.640 -0.002 0.000 0.198 86 D C -0.431 175.680 176.300 -0.315 0.000 0.982 86 D CA 1.867 55.819 54.000 -0.080 0.000 0.828 86 D CB 0.006 40.808 40.800 0.003 0.000 0.967 86 D HN 0.305 nan 8.370 nan 0.000 0.464 87 Y N -1.037 119.353 120.300 0.150 0.000 2.524 87 Y HA 0.496 5.045 4.550 -0.002 0.000 0.347 87 Y C -0.287 175.534 175.900 -0.132 0.000 1.005 87 Y CA -0.918 57.207 58.100 0.041 0.000 1.025 87 Y CB 1.850 40.331 38.460 0.035 0.000 1.275 87 Y HN -0.327 nan 8.280 nan 0.000 0.460 88 I N 4.402 124.975 120.570 0.005 0.000 2.420 88 I HA 0.366 4.535 4.170 -0.002 0.000 0.282 88 I C -1.198 174.818 176.117 -0.170 0.000 1.019 88 I CA -0.354 60.849 61.300 -0.161 0.000 1.130 88 I CB 0.881 38.822 38.000 -0.099 0.000 1.262 88 I HN 0.346 nan 8.210 nan 0.000 0.454 89 L N 6.549 127.563 121.223 -0.349 0.000 2.313 89 L HA 0.595 4.933 4.340 -0.002 0.000 0.283 89 L C -0.032 176.766 176.870 -0.120 0.000 1.013 89 L CA -0.648 54.038 54.840 -0.256 0.000 0.816 89 L CB 1.449 43.223 42.059 -0.475 0.000 1.236 89 L HN 0.690 nan 8.230 nan 0.000 0.419 90 C N 1.550 120.826 119.300 -0.040 0.000 2.668 90 C HA 0.598 5.056 4.460 -0.002 0.000 0.355 90 C C 1.285 176.280 174.990 0.008 0.000 1.277 90 C CA -0.855 58.158 59.018 -0.008 0.000 1.787 90 C CB 1.660 29.398 27.740 -0.003 0.000 2.233 90 C HN 0.835 nan 8.230 nan 0.000 0.495 91 M N 1.535 121.139 119.600 0.006 0.000 2.325 91 M HA 0.203 4.682 4.480 -0.002 0.000 0.265 91 M C 0.240 176.541 176.300 0.002 0.000 1.094 91 M CA 1.099 56.400 55.300 0.002 0.000 1.161 91 M CB -1.375 31.222 32.600 -0.006 0.000 1.358 91 M HN 1.003 nan 8.290 nan 0.000 0.446 92 D N -0.941 119.461 120.400 0.003 0.000 2.652 92 D HA 0.146 4.785 4.640 -0.002 0.000 0.285 92 D C 0.477 176.780 176.300 0.006 0.000 1.173 92 D CA -0.439 53.563 54.000 0.003 0.000 0.981 92 D CB 0.580 41.380 40.800 -0.000 0.000 1.440 92 D HN 0.181 nan 8.370 nan 0.000 0.485 93 E N -0.023 120.179 120.200 0.004 0.000 2.110 93 E HA -0.171 4.177 4.350 -0.002 0.000 0.193 93 E C 1.202 177.806 176.600 0.006 0.000 0.988 93 E CA 1.228 57.630 56.400 0.004 0.000 0.804 93 E CB -0.311 29.390 29.700 0.001 0.000 0.745 93 E HN 0.274 nan 8.360 nan 0.000 0.458 94 S N 1.572 117.274 115.700 0.005 0.000 2.370 94 S HA -0.169 4.300 4.470 -0.002 0.000 0.226 94 S C 1.674 176.280 174.600 0.011 0.000 1.033 94 S CA 1.638 59.841 58.200 0.005 0.000 1.011 94 S CB -0.478 62.723 63.200 0.002 0.000 0.852 94 S HN 0.427 nan 8.310 nan 0.000 0.457 95 N N 1.112 119.820 118.700 0.013 0.000 2.166 95 N HA -0.078 4.661 4.740 -0.002 0.000 0.186 95 N C 1.712 177.240 175.510 0.029 0.000 1.019 95 N CA 0.901 53.964 53.050 0.020 0.000 0.856 95 N CB -0.239 38.257 38.487 0.015 0.000 0.993 95 N HN 0.160 nan 8.380 nan 0.000 0.426 96 L N 1.832 123.068 121.223 0.022 0.000 1.994 96 L HA -0.117 4.221 4.340 -0.002 0.000 0.208 96 L C 2.105 178.989 176.870 0.024 0.000 1.071 96 L CA 1.587 56.443 54.840 0.026 0.000 0.745 96 L CB -0.306 41.764 42.059 0.018 0.000 0.892 96 L HN 0.030 nan 8.230 nan 0.000 0.431 97 R N -0.365 120.144 120.500 0.015 0.000 2.091 97 R HA -0.172 4.167 4.340 -0.002 0.000 0.238 97 R C 1.932 178.240 176.300 0.013 0.000 1.136 97 R CA 1.619 57.724 56.100 0.008 0.000 0.959 97 R CB -0.776 29.526 30.300 0.004 0.000 0.856 97 R HN 0.442 nan 8.270 nan 0.000 0.437 98 D N 0.840 121.255 120.400 0.024 0.000 2.117 98 D HA -0.139 4.499 4.640 -0.002 0.000 0.197 98 D C 2.025 178.361 176.300 0.060 0.000 0.987 98 D CA 1.154 55.176 54.000 0.036 0.000 0.829 98 D CB -0.209 40.615 40.800 0.039 0.000 0.961 98 D HN 0.205 nan 8.370 nan 0.000 0.460 99 L N 0.747 122.024 121.223 0.089 0.000 2.093 99 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 99 L C 2.142 179.033 176.870 0.036 0.000 1.085 99 L CA 0.751 55.696 54.840 0.175 0.000 0.755 99 L CB -0.442 41.748 42.059 0.219 0.000 0.904 99 L HN -0.025 nan 8.230 nan 0.000 0.435 100 N N 0.357 119.056 118.700 -0.001 0.000 2.166 100 N HA -0.207 4.532 4.740 -0.002 0.000 0.186 100 N C 1.945 177.391 175.510 -0.108 0.000 1.019 100 N CA 1.183 54.194 53.050 -0.064 0.000 0.856 100 N CB -0.202 38.266 38.487 -0.031 0.000 0.993 100 N HN 0.338 nan 8.380 nan 0.000 0.426 101 R N 1.495 121.955 120.500 -0.067 0.000 2.075 101 R HA -0.022 4.317 4.340 -0.002 0.000 0.232 101 R C 1.872 178.110 176.300 -0.104 0.000 1.126 101 R CA 1.250 57.311 56.100 -0.065 0.000 0.963 101 R CB 0.112 30.397 30.300 -0.026 0.000 0.858 101 R HN 0.109 nan 8.270 nan 0.000 0.435 102 K N 0.187 120.521 120.400 -0.110 0.000 2.057 102 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 102 K C 2.117 178.476 176.600 -0.402 0.000 1.050 102 K CA 1.551 57.757 56.287 -0.135 0.000 0.935 102 K CB -0.055 32.485 32.500 0.066 0.000 0.715 102 K HN 0.291 nan 8.250 nan 0.000 0.439 103 S N 0.978 116.225 115.700 -0.756 0.000 2.469 103 S HA -0.141 4.327 4.470 -0.002 0.000 0.238 103 S C 1.463 175.786 174.600 -0.462 0.000 0.998 103 S CA 1.321 58.882 58.200 -1.065 0.000 0.957 103 S CB -0.485 62.104 63.200 -1.019 0.000 0.764 103 S HN 0.309 nan 8.310 nan 0.000 0.514 104 N N 1.577 120.104 118.700 -0.288 0.000 2.188 104 N HA -0.070 4.669 4.740 -0.002 0.000 0.184 104 N C 1.642 177.076 175.510 -0.127 0.000 1.018 104 N CA 1.217 54.168 53.050 -0.164 0.000 0.858 104 N CB -0.211 38.210 38.487 -0.110 0.000 0.989 104 N HN 0.586 nan 8.380 nan 0.000 0.426 105 Q N 0.459 120.184 119.800 -0.125 0.000 2.515 105 Q HA 0.060 4.399 4.340 -0.002 0.000 0.214 105 Q C -0.610 175.355 176.000 -0.058 0.000 0.971 105 Q CA 0.251 56.012 55.803 -0.069 0.000 0.952 105 Q CB 0.462 29.175 28.738 -0.040 0.000 0.999 105 Q HN 0.136 nan 8.270 nan 0.000 0.524 106 V N 1.152 121.006 119.914 -0.100 0.000 2.357 106 V HA 0.086 4.205 4.120 -0.002 0.000 0.284 106 V C 0.898 176.963 176.094 -0.049 0.000 1.018 106 V CA -0.504 61.759 62.300 -0.062 0.000 0.841 106 V CB 1.479 33.247 31.823 -0.092 0.000 0.991 106 V HN 0.133 nan 8.190 nan 0.000 0.437 107 K N 4.273 124.662 120.400 -0.018 0.000 1.973 107 K HA -0.111 4.208 4.320 -0.002 0.000 0.212 107 K C 0.709 177.302 176.600 -0.012 0.000 1.047 107 K CA 2.022 58.300 56.287 -0.015 0.000 0.937 107 K CB 0.127 32.624 32.500 -0.005 0.000 0.721 107 K HN 0.820 nan 8.250 nan 0.000 0.440 108 N N 0.433 119.135 118.700 0.002 0.000 2.714 108 N HA 0.095 4.834 4.740 -0.002 0.000 0.298 108 N C -0.853 174.669 175.510 0.020 0.000 1.298 108 N CA -0.290 52.763 53.050 0.006 0.000 1.007 108 N CB 0.368 38.860 38.487 0.009 0.000 1.318 108 N HN 0.153 nan 8.380 nan 0.000 0.516 109 C N 1.868 121.175 119.300 0.013 0.000 2.638 109 C HA 0.217 4.675 4.460 -0.002 0.000 0.410 109 C C 1.705 176.716 174.990 0.035 0.000 1.404 109 C CA -0.236 58.807 59.018 0.041 0.000 1.651 109 C CB -0.654 27.072 27.740 -0.024 0.000 2.495 109 C HN 0.782 nan 8.230 nan 0.000 0.606 110 R N 4.445 124.978 120.500 0.055 0.000 2.437 110 R HA 0.446 4.784 4.340 -0.002 0.000 0.257 110 R C 0.402 176.708 176.300 0.009 0.000 0.927 110 R CA 0.641 56.751 56.100 0.016 0.000 1.078 110 R CB -0.338 29.962 30.300 -0.001 0.000 1.161 110 R HN 0.686 nan 8.270 nan 0.000 0.529 111 A N 1.522 124.387 122.820 0.075 0.000 2.388 111 A HA 0.327 4.646 4.320 -0.002 0.000 0.257 111 A C -0.612 176.987 177.584 0.025 0.000 1.095 111 A CA -0.413 51.661 52.037 0.062 0.000 0.791 111 A CB 0.365 19.470 19.000 0.175 0.000 1.029 111 A HN 0.352 nan 8.150 nan 0.000 0.489 112 K N 2.544 122.907 120.400 -0.061 0.000 2.211 112 K HA 0.567 4.886 4.320 -0.002 0.000 0.275 112 K C -1.326 175.318 176.600 0.073 0.000 1.024 112 K CA -0.267 56.012 56.287 -0.013 0.000 0.887 112 K CB 0.459 32.917 32.500 -0.069 0.000 1.084 112 K HN 0.635 nan 8.250 nan 0.000 0.463 113 I N 4.734 125.358 120.570 0.091 0.000 2.378 113 I HA 0.270 4.438 4.170 -0.002 0.000 0.291 113 I C -0.434 175.735 176.117 0.087 0.000 0.992 113 I CA -0.456 60.900 61.300 0.095 0.000 1.154 113 I CB 1.612 39.678 38.000 0.111 0.000 1.315 113 I HN 0.721 nan 8.210 nan 0.000 0.448 114 E N 5.847 126.097 120.200 0.084 0.000 2.445 114 E HA 0.536 4.884 4.350 -0.002 0.000 0.279 114 E C -1.354 175.282 176.600 0.061 0.000 1.018 114 E CA -1.110 55.340 56.400 0.082 0.000 0.816 114 E CB 1.819 31.596 29.700 0.129 0.000 1.356 114 E HN 0.306 nan 8.360 nan 0.000 0.462 115 L N 1.917 123.171 121.223 0.052 0.000 2.410 115 L HA 0.066 4.405 4.340 -0.002 0.000 0.273 115 L C 1.230 178.160 176.870 0.100 0.000 1.152 115 L CA -0.300 54.568 54.840 0.047 0.000 0.855 115 L CB 0.487 42.562 42.059 0.026 0.000 1.129 115 L HN 0.621 nan 8.230 nan 0.000 0.463 116 L N 3.779 125.048 121.223 0.077 0.000 2.083 116 L HA -0.038 4.301 4.340 -0.002 0.000 0.209 116 L C 2.117 179.093 176.870 0.177 0.000 1.083 116 L CA 2.115 57.023 54.840 0.113 0.000 0.752 116 L CB -0.653 41.431 42.059 0.041 0.000 0.899 116 L HN 0.735 nan 8.230 nan 0.000 0.433 117 G N -1.240 107.613 108.800 0.089 0.000 2.535 117 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.218 117 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.218 117 G C 1.540 176.475 174.900 0.058 0.000 1.122 117 G CA 0.841 45.981 45.100 0.067 0.000 0.769 117 G HN 0.619 nan 8.290 nan 0.000 0.549 118 S N -0.739 114.982 115.700 0.035 0.000 2.547 118 S HA -0.015 4.453 4.470 -0.002 0.000 0.235 118 S C 1.687 176.175 174.600 -0.186 0.000 0.980 118 S CA 0.461 58.603 58.200 -0.097 0.000 0.941 118 S CB -0.447 62.647 63.200 -0.177 0.000 0.763 118 S HN 0.463 nan 8.310 nan 0.000 0.532 119 Y N 1.174 121.494 120.300 0.033 0.000 2.462 119 Y HA 0.340 4.889 4.550 -0.002 0.000 0.261 119 Y C 0.770 176.691 175.900 0.035 0.000 1.146 119 Y CA -0.706 57.427 58.100 0.054 0.000 1.283 119 Y CB -0.008 38.509 38.460 0.095 0.000 1.090 119 Y HN 0.238 nan 8.280 nan 0.000 0.526 120 D N 2.155 122.637 120.400 0.137 0.000 2.412 120 D HA -0.004 4.635 4.640 -0.002 0.000 0.257 120 D C -1.662 174.668 176.300 0.051 0.000 1.217 120 D CA -1.882 52.164 54.000 0.076 0.000 0.897 120 D CB 1.178 42.003 40.800 0.040 0.000 1.132 120 D HN 0.058 nan 8.370 nan 0.000 0.493 121 P HA -0.145 nan 4.420 nan 0.000 0.221 121 P C 0.663 177.975 177.300 0.020 0.000 1.145 121 P CA 1.095 64.216 63.100 0.034 0.000 0.795 121 P CB 0.240 31.959 31.700 0.031 0.000 0.775 122 Q N -0.622 119.187 119.800 0.016 0.000 2.360 122 Q HA 0.077 4.416 4.340 -0.002 0.000 0.202 122 Q C 0.201 176.206 176.000 0.007 0.000 0.915 122 Q CA -0.037 55.771 55.803 0.009 0.000 0.943 122 Q CB 0.101 28.842 28.738 0.006 0.000 1.064 122 Q HN 0.115 nan 8.270 nan 0.000 0.511 123 K N -0.052 120.353 120.400 0.009 0.000 3.281 123 K HA -0.190 4.129 4.320 -0.002 0.000 0.295 123 K C -0.782 175.819 176.600 0.002 0.000 1.233 123 K CA 0.798 57.087 56.287 0.004 0.000 0.866 123 K CB -1.942 30.558 32.500 0.000 0.000 1.265 123 K HN 0.498 nan 8.250 nan 0.000 0.482 124 Q N 1.325 121.127 119.800 0.004 0.000 2.534 124 Q HA 0.228 4.567 4.340 -0.002 0.000 0.223 124 Q C 1.541 177.542 176.000 0.002 0.000 1.239 124 Q CA -0.220 55.583 55.803 0.001 0.000 0.936 124 Q CB 0.347 29.084 28.738 -0.002 0.000 1.457 124 Q HN 0.265 nan 8.270 nan 0.000 0.547 125 L N 1.836 123.059 121.223 0.000 0.000 2.043 125 L HA -0.147 4.192 4.340 -0.002 0.000 0.212 125 L C 1.204 178.075 176.870 0.003 0.000 1.075 125 L CA 1.311 56.151 54.840 0.001 0.000 0.752 125 L CB 0.027 42.083 42.059 -0.004 0.000 0.891 125 L HN 0.602 nan 8.230 nan 0.000 0.432 126 I N -0.760 119.809 120.570 -0.002 0.000 2.437 126 I HA 0.278 4.447 4.170 -0.002 0.000 0.298 126 I C -0.412 175.699 176.117 -0.010 0.000 0.984 126 I CA -0.489 60.809 61.300 -0.004 0.000 1.214 126 I CB 1.454 39.452 38.000 -0.004 0.000 1.365 126 I HN -0.117 nan 8.210 nan 0.000 0.469 127 I N 7.091 127.654 120.570 -0.013 0.000 2.307 127 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 127 I C 0.007 176.105 176.117 -0.031 0.000 1.054 127 I CA -0.636 60.649 61.300 -0.026 0.000 1.218 127 I CB 0.510 38.492 38.000 -0.030 0.000 1.398 127 I HN 0.572 nan 8.210 nan 0.000 0.475 128 E N 4.341 124.519 120.200 -0.037 0.000 2.392 128 E HA -0.004 4.345 4.350 -0.002 0.000 0.264 128 E C -0.336 176.227 176.600 -0.062 0.000 1.024 128 E CA -0.195 56.182 56.400 -0.037 0.000 0.903 128 E CB 0.935 30.615 29.700 -0.033 0.000 0.963 128 E HN 0.404 nan 8.360 nan 0.000 0.432 129 D N 3.398 123.776 120.400 -0.037 0.000 2.401 129 D HA 0.012 4.651 4.640 -0.002 0.000 0.254 129 D C -1.568 174.682 176.300 -0.083 0.000 1.192 129 D CA -1.466 52.510 54.000 -0.040 0.000 0.885 129 D CB 0.818 41.629 40.800 0.018 0.000 1.147 129 D HN 0.122 nan 8.370 nan 0.000 0.478 130 P HA -0.015 nan 4.420 nan 0.000 0.267 130 P C 1.272 178.393 177.300 -0.299 0.000 1.289 130 P CA -0.083 62.755 63.100 -0.436 0.000 0.866 130 P CB 0.064 31.096 31.700 -1.112 0.000 1.309 131 Y N 1.365 121.536 120.300 -0.215 0.000 2.062 131 Y HA -0.296 4.253 4.550 -0.002 0.000 0.273 131 Y C 1.320 177.102 175.900 -0.197 0.000 1.206 131 Y CA 2.097 60.088 58.100 -0.182 0.000 1.125 131 Y CB -0.837 37.420 38.460 -0.338 0.000 0.951 131 Y HN -0.120 nan 8.280 nan 0.000 0.501 132 Y N -0.067 120.300 120.300 0.113 0.000 2.461 132 Y HA 0.283 4.832 4.550 -0.002 0.000 0.277 132 Y C 1.385 177.292 175.900 0.011 0.000 1.182 132 Y CA -0.110 58.018 58.100 0.046 0.000 1.276 132 Y CB -0.397 38.137 38.460 0.125 0.000 1.087 132 Y HN 0.083 nan 8.280 nan 0.000 0.519 133 G N 0.392 109.248 108.800 0.092 0.000 2.543 133 G HA2 0.311 4.270 3.960 -0.002 0.000 0.267 133 G HA3 0.311 4.270 3.960 -0.002 0.000 0.267 133 G C -0.265 174.711 174.900 0.126 0.000 1.406 133 G CA -0.615 44.531 45.100 0.077 0.000 1.048 133 G HN 0.303 nan 8.290 nan 0.000 0.548 134 N N -1.961 116.819 118.700 0.134 0.000 2.906 134 N HA 0.227 4.966 4.740 -0.002 0.000 0.327 134 N C 0.441 176.113 175.510 0.271 0.000 1.344 134 N CA -0.572 52.577 53.050 0.165 0.000 0.823 134 N CB 0.467 39.007 38.487 0.088 0.000 1.351 134 N HN 0.283 nan 8.380 nan 0.000 0.604 135 D N -0.465 120.035 120.400 0.166 0.000 2.158 135 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 135 D C 1.533 177.945 176.300 0.187 0.000 0.995 135 D CA 1.925 56.018 54.000 0.155 0.000 0.846 135 D CB -0.312 40.507 40.800 0.031 0.000 0.941 135 D HN 0.666 nan 8.370 nan 0.000 0.456 136 A N 1.366 124.263 122.820 0.128 0.000 1.969 136 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 136 A C 1.817 179.467 177.584 0.110 0.000 1.169 136 A CA 1.283 53.383 52.037 0.105 0.000 0.635 136 A CB -0.151 18.889 19.000 0.067 0.000 0.810 136 A HN 0.048 nan 8.150 nan 0.000 0.445 137 D N -0.625 119.835 120.400 0.100 0.000 2.144 137 D HA -0.131 4.508 4.640 -0.002 0.000 0.199 137 D C 1.509 177.788 176.300 -0.035 0.000 0.984 137 D CA 1.122 55.120 54.000 -0.003 0.000 0.834 137 D CB -0.362 40.383 40.800 -0.091 0.000 0.955 137 D HN 0.505 nan 8.370 nan 0.000 0.465 138 F N 1.169 121.136 119.950 0.027 0.000 2.186 138 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 138 F C 2.488 178.332 175.800 0.072 0.000 1.090 138 F CA 0.825 58.848 58.000 0.037 0.000 1.307 138 F CB -0.307 38.704 39.000 0.018 0.000 1.019 138 F HN -0.121 nan 8.300 nan 0.000 0.489 139 E N 0.534 120.887 120.200 0.255 0.000 2.077 139 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 139 E C 2.240 178.951 176.600 0.184 0.000 0.989 139 E CA 2.228 58.757 56.400 0.215 0.000 0.800 139 E CB -0.683 29.117 29.700 0.167 0.000 0.746 139 E HN 0.368 nan 8.360 nan 0.000 0.452 140 T N -1.986 112.635 114.554 0.111 0.000 2.821 140 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 140 T C 2.011 176.735 174.700 0.039 0.000 1.046 140 T CA 1.348 63.487 62.100 0.064 0.000 1.139 140 T CB -0.714 68.171 68.868 0.029 0.000 0.871 140 T HN 0.014 nan 8.240 nan 0.000 0.454 141 V N 0.802 120.732 119.914 0.027 0.000 2.343 141 V HA -0.112 4.006 4.120 -0.002 0.000 0.247 141 V C 2.270 178.376 176.094 0.021 0.000 1.051 141 V CA 1.994 64.292 62.300 -0.004 0.000 1.036 141 V CB -1.021 30.776 31.823 -0.043 0.000 0.654 141 V HN 0.654 nan 8.190 nan 0.000 0.451 142 Y N 1.023 121.301 120.300 -0.037 0.000 2.145 142 Y HA -0.261 4.288 4.550 -0.002 0.000 0.286 142 Y C 2.706 178.534 175.900 -0.121 0.000 1.145 142 Y CA 1.886 59.935 58.100 -0.085 0.000 1.148 142 Y CB -0.294 38.104 38.460 -0.103 0.000 0.981 142 Y HN 0.200 nan 8.280 nan 0.000 0.507 143 Q N 0.764 120.520 119.800 -0.075 0.000 2.045 143 Q HA -0.272 4.066 4.340 -0.002 0.000 0.206 143 Q C 2.215 178.107 176.000 -0.180 0.000 0.991 143 Q CA 2.322 58.034 55.803 -0.152 0.000 0.851 143 Q CB -0.761 27.979 28.738 0.003 0.000 0.911 143 Q HN 0.697 nan 8.270 nan 0.000 0.418 144 Q N -0.417 119.318 119.800 -0.108 0.000 2.061 144 Q HA -0.158 4.181 4.340 -0.002 0.000 0.204 144 Q C 2.453 178.374 176.000 -0.132 0.000 0.984 144 Q CA 1.625 57.374 55.803 -0.091 0.000 0.846 144 Q CB -0.300 28.405 28.738 -0.056 0.000 0.902 144 Q HN 0.400 nan 8.270 nan 0.000 0.421 145 C N -0.091 119.096 119.300 -0.189 0.000 2.413 145 C HA -0.122 4.336 4.460 -0.002 0.000 0.276 145 C C 2.738 177.570 174.990 -0.263 0.000 1.248 145 C CA 0.540 59.422 59.018 -0.227 0.000 1.742 145 C CB -0.922 26.659 27.740 -0.264 0.000 2.017 145 C HN 0.356 nan 8.230 nan 0.000 0.481 146 V N 0.937 120.613 119.914 -0.396 0.000 2.255 146 V HA -0.258 3.860 4.120 -0.002 0.000 0.247 146 V C 2.586 178.571 176.094 -0.183 0.000 1.051 146 V CA 2.046 64.129 62.300 -0.361 0.000 1.018 146 V CB -0.714 30.801 31.823 -0.513 0.000 0.641 146 V HN 0.503 nan 8.190 nan 0.000 0.445 147 R N -0.501 119.914 120.500 -0.142 0.000 2.094 147 R HA -0.207 4.132 4.340 -0.002 0.000 0.239 147 R C 2.368 178.661 176.300 -0.011 0.000 1.137 147 R CA 2.059 58.123 56.100 -0.060 0.000 0.943 147 R CB -0.995 29.282 30.300 -0.038 0.000 0.850 147 R HN 0.518 nan 8.270 nan 0.000 0.433 148 C N -0.171 119.123 119.300 -0.009 0.000 2.429 148 C HA -0.123 4.335 4.460 -0.002 0.000 0.277 148 C C 2.943 177.961 174.990 0.047 0.000 1.262 148 C CA 0.121 59.171 59.018 0.054 0.000 1.733 148 C CB -0.941 26.831 27.740 0.052 0.000 2.010 148 C HN 0.622 nan 8.230 nan 0.000 0.483 149 C N 0.427 119.734 119.300 0.012 0.000 2.450 149 C HA -0.041 4.418 4.460 -0.002 0.000 0.279 149 C C 2.892 177.967 174.990 0.141 0.000 1.335 149 C CA 0.579 59.674 59.018 0.128 0.000 1.749 149 C CB -1.264 26.565 27.740 0.150 0.000 1.963 149 C HN 0.586 nan 8.230 nan 0.000 0.501 150 R N 1.335 121.853 120.500 0.029 0.000 2.075 150 R HA -0.069 4.270 4.340 -0.002 0.000 0.232 150 R C 2.451 178.770 176.300 0.032 0.000 1.126 150 R CA 1.565 57.666 56.100 0.002 0.000 0.963 150 R CB -0.579 29.705 30.300 -0.026 0.000 0.858 150 R HN 0.522 nan 8.270 nan 0.000 0.435 151 A N 1.285 124.145 122.820 0.067 0.000 1.883 151 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 151 A C 1.982 179.631 177.584 0.109 0.000 1.186 151 A CA 1.282 53.387 52.037 0.114 0.000 0.624 151 A CB -0.688 18.422 19.000 0.184 0.000 0.822 151 A HN 0.374 nan 8.150 nan 0.000 0.444 152 F N 0.368 120.202 119.950 -0.194 0.000 2.095 152 F HA -0.176 4.350 4.527 -0.003 0.000 0.298 152 F C 1.827 177.503 175.800 -0.207 0.000 1.104 152 F CA 1.889 59.570 58.000 -0.532 0.000 1.232 152 F CB -0.470 38.054 39.000 -0.792 0.000 0.987 152 F HN 0.200 nan 8.300 nan 0.000 0.475 153 L N 0.894 121.992 121.223 -0.208 0.000 2.083 153 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 153 L C 2.223 178.990 176.870 -0.172 0.000 1.083 153 L CA 1.816 56.507 54.840 -0.247 0.000 0.752 153 L CB -0.986 41.012 42.059 -0.101 0.000 0.899 153 L HN 0.116 nan 8.230 nan 0.000 0.433 154 E N 0.670 120.815 120.200 -0.091 0.000 2.153 154 E HA -0.247 4.102 4.350 -0.002 0.000 0.194 154 E C 1.988 178.567 176.600 -0.035 0.000 0.988 154 E CA 1.638 58.013 56.400 -0.041 0.000 0.811 154 E CB -0.387 29.308 29.700 -0.008 0.000 0.746 154 E HN 0.750 nan 8.360 nan 0.000 0.466 155 K N 0.693 121.063 120.400 -0.050 0.000 2.418 155 K HA 0.038 4.357 4.320 -0.002 0.000 0.195 155 K C 1.724 178.290 176.600 -0.056 0.000 1.035 155 K CA 0.997 57.276 56.287 -0.014 0.000 1.003 155 K CB 0.233 32.784 32.500 0.085 0.000 0.793 155 K HN 0.126 nan 8.250 nan 0.000 0.494 156 V N -1.967 117.840 119.914 -0.179 0.000 3.432 156 V HA 0.246 4.364 4.120 -0.002 0.000 0.298 156 V C 0.991 177.099 176.094 0.024 0.000 1.464 156 V CA -0.631 61.606 62.300 -0.105 0.000 1.046 156 V CB -0.392 31.255 31.823 -0.293 0.000 0.887 156 V HN 0.244 nan 8.190 nan 0.000 0.441 157 R N 0.000 120.516 120.500 0.026 0.000 2.786 157 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 157 R CA 0.000 56.170 56.100 0.116 0.000 0.921 157 R CB 0.000 30.326 30.300 0.044 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535