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 1rlh_1_A DATA FIRST_RESID -15 DATA SEQUENCE HHHHHHSSGL VPRGSHMVIP AEANIIVGYS HFIKTVEDLN EIIRTHVPGS DATA SEQUENCE KYGIGFSEAS GDRLIRYDGN DDDLVKACIE NIRRISAGHT FVILIRNAYP DATA SEQUENCE INILNAVKMC QEVGSIFAAT ANPLQIIVYK GERGNGVLGV IDGYSPVGVE DATA SEQUENCE S 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 -15 H HA 0.000 nan 4.556 nan 0.000 0.296 -15 H C 0.000 174.926 175.328 -0.669 0.000 0.993 -15 H CA 0.000 55.785 56.048 -0.439 0.000 1.023 -15 H CB 0.000 29.599 29.762 -0.272 0.000 1.292 -14 H N 3.276 122.037 119.070 -0.514 0.000 2.621 -14 H HA 0.301 4.858 4.556 0.002 0.000 0.360 -14 H C -0.222 174.646 175.328 -0.767 0.000 1.163 -14 H CA -0.592 55.121 56.048 -0.559 0.000 1.194 -14 H CB 1.657 31.293 29.762 -0.210 0.000 1.649 -14 H HN 0.547 nan 8.280 nan 0.000 0.532 -13 H N 1.037 120.043 119.070 -0.106 0.000 2.459 -13 H HA 0.185 4.742 4.556 0.001 0.000 0.332 -13 H C -0.102 175.201 175.328 -0.042 0.000 1.094 -13 H CA -0.232 55.731 56.048 -0.142 0.000 1.224 -13 H CB 1.680 31.365 29.762 -0.128 0.000 1.449 -13 H HN 0.567 nan 8.280 nan 0.000 0.484 -12 H N 3.261 122.257 119.070 -0.123 0.000 2.538 -12 H HA 0.277 4.834 4.556 0.001 0.000 0.353 -12 H C -0.993 174.111 175.328 -0.373 0.000 1.109 -12 H CA -0.510 55.447 56.048 -0.151 0.000 1.192 -12 H CB 1.304 30.995 29.762 -0.118 0.000 1.555 -12 H HN 0.663 nan 8.280 nan 0.000 0.518 -11 H N 3.645 122.242 119.070 -0.789 0.000 2.538 -11 H HA 0.117 4.673 4.556 0.001 0.000 0.353 -11 H C 0.641 175.485 175.328 -0.807 0.000 1.109 -11 H CA -0.619 55.059 56.048 -0.616 0.000 1.192 -11 H CB 1.521 31.106 29.762 -0.295 0.000 1.555 -11 H HN 0.781 nan 8.280 nan 0.000 0.518 -10 H N 1.195 120.132 119.070 -0.221 0.000 2.560 -10 H HA -0.084 4.472 4.556 0.001 0.000 0.283 -10 H C 1.631 176.910 175.328 -0.082 0.000 1.028 -10 H CA 1.141 57.126 56.048 -0.105 0.000 1.221 -10 H CB 0.317 30.077 29.762 -0.003 0.000 1.363 -10 H HN 0.496 nan 8.280 nan 0.000 0.594 -9 S N -0.568 115.124 115.700 -0.012 0.000 2.527 -9 S HA 0.034 4.504 4.470 0.001 0.000 0.222 -9 S C 1.119 175.654 174.600 -0.109 0.000 0.985 -9 S CA -0.388 57.784 58.200 -0.047 0.000 0.921 -9 S CB 0.235 63.395 63.200 -0.067 0.000 0.772 -9 S HN 0.015 nan 8.310 nan 0.000 0.529 -8 S N 1.079 116.696 115.700 -0.137 0.000 2.592 -8 S HA 0.695 5.165 4.470 0.001 0.000 0.271 -8 S C 0.600 175.033 174.600 -0.278 0.000 1.326 -8 S CA 0.167 58.249 58.200 -0.198 0.000 1.024 -8 S CB 0.839 63.985 63.200 -0.091 0.000 0.921 -8 S HN 1.069 nan 8.310 nan 0.000 0.527 -7 G N 0.418 108.767 108.800 -0.753 0.000 2.347 -7 G HA2 0.005 3.966 3.960 0.001 0.000 0.341 -7 G HA3 0.005 3.966 3.960 0.001 0.000 0.341 -7 G C -1.283 173.135 174.900 -0.804 0.000 1.287 -7 G CA -1.171 43.424 45.100 -0.841 0.000 0.984 -7 G HN 0.682 nan 8.290 nan 0.000 0.526 -6 L N 0.466 121.505 121.223 -0.307 0.000 2.559 -6 L HA 0.309 4.650 4.340 0.001 0.000 0.274 -6 L C 0.821 177.608 176.870 -0.138 0.000 1.205 -6 L CA -0.422 54.351 54.840 -0.113 0.000 0.907 -6 L CB 0.646 42.715 42.059 0.015 0.000 1.153 -6 L HN 0.416 nan 8.230 nan 0.000 0.490 -5 V N 8.207 128.046 119.914 -0.124 0.000 2.415 -5 V HA 0.037 4.158 4.120 0.001 0.000 0.267 -5 V C -1.108 174.942 176.094 -0.073 0.000 1.042 -5 V CA -1.015 61.223 62.300 -0.104 0.000 1.000 -5 V CB 0.663 32.427 31.823 -0.098 0.000 1.015 -5 V HN 0.792 nan 8.190 nan 0.000 0.478 -4 P HA -0.190 nan 4.420 nan 0.000 0.221 -4 P C 0.317 177.593 177.300 -0.040 0.000 1.160 -4 P CA 1.514 64.589 63.100 -0.041 0.000 0.933 -4 P CB 0.095 31.775 31.700 -0.033 0.000 0.793 -3 R N 0.259 120.735 120.500 -0.039 0.000 2.233 -3 R HA 0.445 4.786 4.340 0.001 0.000 0.334 -3 R C 0.714 176.967 176.300 -0.079 0.000 1.037 -3 R CA -0.494 55.585 56.100 -0.035 0.000 0.920 -3 R CB 0.719 31.023 30.300 0.006 0.000 1.137 -3 R HN 0.084 nan 8.270 nan 0.000 0.492 -2 G N 1.549 110.270 108.800 -0.132 0.000 2.707 -2 G HA2 -0.106 3.854 3.960 0.001 0.000 0.231 -2 G HA3 -0.106 3.854 3.960 0.001 0.000 0.231 -2 G C -0.239 174.512 174.900 -0.249 0.000 1.246 -2 G CA -0.329 44.655 45.100 -0.193 0.000 0.852 -2 G HN 0.481 nan 8.290 nan 0.000 0.584 -1 S N 1.200 116.777 115.700 -0.205 0.000 2.439 -1 S HA 0.203 4.674 4.470 0.001 0.000 0.282 -1 S C 0.090 174.572 174.600 -0.197 0.000 1.170 -1 S CA -0.487 57.624 58.200 -0.148 0.000 1.054 -1 S CB 0.305 63.453 63.200 -0.086 0.000 0.956 -1 S HN 0.512 nan 8.310 nan 0.000 0.490 0 H N 2.941 121.988 119.070 -0.038 0.000 2.683 0 H HA 0.174 4.731 4.556 0.001 0.000 0.339 0 H C 0.141 175.453 175.328 -0.027 0.000 1.081 0 H CA 0.033 56.059 56.048 -0.036 0.000 1.432 0 H CB 0.524 30.267 29.762 -0.033 0.000 1.462 0 H HN 0.326 nan 8.280 nan 0.000 0.557 1 M N 2.889 122.533 119.600 0.074 0.000 2.233 1 M HA 0.118 4.599 4.480 0.001 0.000 0.355 1 M C -0.005 176.326 176.300 0.052 0.000 1.191 1 M CA -0.848 54.480 55.300 0.046 0.000 1.101 1 M CB 1.477 34.092 32.600 0.026 0.000 1.592 1 M HN 0.189 nan 8.290 nan 0.000 0.461 2 V N 5.571 125.508 119.914 0.039 0.000 2.427 2 V HA 0.252 4.373 4.120 0.001 0.000 0.268 2 V C 0.247 176.359 176.094 0.030 0.000 1.046 2 V CA 0.006 62.323 62.300 0.029 0.000 0.970 2 V CB -0.042 31.792 31.823 0.019 0.000 1.001 2 V HN 0.620 nan 8.190 nan 0.000 0.476 3 I N 7.336 127.923 120.570 0.028 0.000 2.495 3 I HA 0.347 4.518 4.170 0.001 0.000 0.277 3 I C -2.208 173.924 176.117 0.024 0.000 1.045 3 I CA -1.668 59.651 61.300 0.031 0.000 1.135 3 I CB 1.706 39.727 38.000 0.034 0.000 1.241 3 I HN 0.459 nan 8.210 nan 0.000 0.469 4 P HA 0.076 nan 4.420 nan 0.000 0.268 4 P C 0.013 177.323 177.300 0.017 0.000 1.208 4 P CA -0.255 62.855 63.100 0.016 0.000 0.777 4 P CB 0.570 32.278 31.700 0.013 0.000 0.875 5 A N 2.690 125.517 122.820 0.013 0.000 2.598 5 A HA -0.080 4.240 4.320 0.001 0.000 0.239 5 A C 0.945 178.537 177.584 0.013 0.000 1.032 5 A CA 0.541 52.586 52.037 0.012 0.000 0.760 5 A CB -0.867 18.138 19.000 0.008 0.000 0.946 5 A HN 0.768 nan 8.150 nan 0.000 0.512 6 E N -1.259 118.950 120.200 0.014 0.000 3.370 6 E HA -0.281 4.070 4.350 0.001 0.000 0.291 6 E C 0.411 177.022 176.600 0.018 0.000 0.916 6 E CA 0.658 57.065 56.400 0.011 0.000 0.981 6 E CB -2.158 27.544 29.700 0.003 0.000 1.498 6 E HN 1.251 nan 8.360 nan 0.000 0.452 7 A N 0.767 123.602 122.820 0.026 0.000 2.293 7 A HA 0.600 4.921 4.320 0.001 0.000 0.302 7 A C -0.091 177.518 177.584 0.041 0.000 1.119 7 A CA -0.352 51.707 52.037 0.037 0.000 0.823 7 A CB 0.612 19.637 19.000 0.042 0.000 1.097 7 A HN 0.182 nan 8.150 nan 0.000 0.491 8 N N -0.066 118.664 118.700 0.051 0.000 2.362 8 N HA 0.595 5.336 4.740 0.001 0.000 0.298 8 N C -0.998 174.552 175.510 0.067 0.000 1.048 8 N CA -0.292 52.789 53.050 0.053 0.000 0.858 8 N CB 2.083 40.599 38.487 0.050 0.000 1.218 8 N HN 0.667 nan 8.380 nan 0.000 0.488 9 I N 2.072 122.680 120.570 0.064 0.000 2.603 9 I HA 0.536 4.707 4.170 0.001 0.000 0.300 9 I C -1.310 174.854 176.117 0.079 0.000 1.017 9 I CA -0.853 60.493 61.300 0.076 0.000 1.098 9 I CB 1.208 39.246 38.000 0.063 0.000 1.279 9 I HN 0.444 nan 8.210 nan 0.000 0.437 10 I N 7.177 127.810 120.570 0.104 0.000 2.466 10 I HA 0.398 4.569 4.170 0.001 0.000 0.289 10 I C -1.105 175.058 176.117 0.077 0.000 1.026 10 I CA -0.743 60.621 61.300 0.107 0.000 1.078 10 I CB 1.957 40.060 38.000 0.171 0.000 1.249 10 I HN 0.154 nan 8.210 nan 0.000 0.429 11 V N 4.913 124.823 119.914 -0.006 0.000 2.487 11 V HA 0.909 5.030 4.120 0.001 0.000 0.298 11 V C 0.290 176.205 176.094 -0.299 0.000 1.028 11 V CA -0.291 61.954 62.300 -0.091 0.000 0.860 11 V CB 1.531 33.383 31.823 0.048 0.000 0.991 11 V HN 0.955 nan 8.190 nan 0.000 0.427 12 G N 2.475 110.727 108.800 -0.915 0.000 2.721 12 G HA2 0.571 4.532 3.960 0.001 0.000 0.296 12 G HA3 0.571 4.532 3.960 0.001 0.000 0.296 12 G C -2.353 171.984 174.900 -0.939 0.000 1.383 12 G CA -0.601 43.769 45.100 -1.218 0.000 0.788 12 G HN 0.519 nan 8.290 nan 0.000 0.500 13 Y N 1.683 121.529 120.300 -0.758 0.000 2.328 13 Y HA 0.599 5.150 4.550 0.001 0.000 0.336 13 Y C 0.476 176.449 175.900 0.123 0.000 0.960 13 Y CA -1.214 56.790 58.100 -0.161 0.000 1.134 13 Y CB 1.586 39.916 38.460 -0.217 0.000 1.166 13 Y HN 0.679 nan 8.280 nan 0.000 0.464 14 S N 4.290 119.870 115.700 -0.200 0.000 2.601 14 S HA 0.383 4.854 4.470 0.001 0.000 0.271 14 S C -0.970 173.271 174.600 -0.598 0.000 1.305 14 S CA -0.589 57.446 58.200 -0.274 0.000 1.022 14 S CB 0.423 63.603 63.200 -0.033 0.000 0.940 14 S HN 0.842 nan 8.310 nan 0.000 0.525 15 H N 0.783 119.622 119.070 -0.385 0.000 2.581 15 H HA 0.362 4.919 4.556 0.001 0.000 0.308 15 H C -0.582 174.626 175.328 -0.201 0.000 1.040 15 H CA -1.212 54.622 56.048 -0.356 0.000 1.231 15 H CB 0.122 29.834 29.762 -0.083 0.000 1.396 15 H HN 0.757 nan 8.280 nan 0.000 0.467 16 F N 0.473 120.363 119.950 -0.100 0.000 3.093 16 F HA -0.264 4.264 4.527 0.001 0.000 0.283 16 F C -0.092 175.638 175.800 -0.117 0.000 0.848 16 F CA -0.020 57.933 58.000 -0.079 0.000 1.059 16 F CB -1.066 37.927 39.000 -0.012 0.000 1.191 16 F HN 0.514 nan 8.300 nan 0.000 0.514 17 I N 1.023 121.524 120.570 -0.115 0.000 2.428 17 I HA 0.085 4.255 4.170 0.001 0.000 0.289 17 I C 1.202 177.287 176.117 -0.054 0.000 1.019 17 I CA -0.049 61.161 61.300 -0.151 0.000 1.351 17 I CB 1.467 39.270 38.000 -0.328 0.000 1.412 17 I HN 0.189 nan 8.210 nan 0.000 0.513 18 K N 2.276 122.661 120.400 -0.025 0.000 2.391 18 K HA 0.099 4.420 4.320 0.001 0.000 0.197 18 K C 0.523 177.173 176.600 0.083 0.000 1.087 18 K CA 0.254 56.618 56.287 0.128 0.000 1.012 18 K CB 0.738 33.303 32.500 0.109 0.000 0.925 18 K HN 0.635 nan 8.250 nan 0.000 0.547 19 T N -0.690 113.758 114.554 -0.177 0.000 2.900 19 T HA 0.151 4.502 4.350 0.001 0.000 0.295 19 T C 0.424 174.824 174.700 -0.499 0.000 1.044 19 T CA -0.666 61.306 62.100 -0.213 0.000 0.995 19 T CB 2.092 70.898 68.868 -0.102 0.000 1.072 19 T HN -0.158 nan 8.240 nan 0.000 0.473 20 V N 3.659 123.339 119.914 -0.389 0.000 3.141 20 V HA 0.011 4.132 4.120 0.001 0.000 0.265 20 V C 2.094 178.054 176.094 -0.224 0.000 1.126 20 V CA 2.608 64.692 62.300 -0.361 0.000 1.141 20 V CB -0.805 30.988 31.823 -0.050 0.000 0.743 20 V HN 0.951 nan 8.190 nan 0.000 0.492 21 E N -0.678 119.417 120.200 -0.174 0.000 2.153 21 E HA -0.271 4.080 4.350 0.001 0.000 0.194 21 E C 1.590 178.105 176.600 -0.142 0.000 0.988 21 E CA 1.874 58.203 56.400 -0.119 0.000 0.811 21 E CB -0.453 29.192 29.700 -0.091 0.000 0.746 21 E HN 0.590 nan 8.360 nan 0.000 0.466 22 D N 1.042 121.322 120.400 -0.199 0.000 2.104 22 D HA -0.143 4.497 4.640 0.001 0.000 0.194 22 D C 2.003 178.174 176.300 -0.215 0.000 0.994 22 D CA 1.328 55.209 54.000 -0.199 0.000 0.830 22 D CB -0.173 40.484 40.800 -0.240 0.000 0.959 22 D HN 0.230 nan 8.370 nan 0.000 0.452 23 L N 0.383 121.438 121.223 -0.280 0.000 2.056 23 L HA -0.106 4.235 4.340 0.001 0.000 0.207 23 L C 2.267 179.040 176.870 -0.162 0.000 1.078 23 L CA 0.884 55.554 54.840 -0.283 0.000 0.749 23 L CB -0.491 41.343 42.059 -0.375 0.000 0.901 23 L HN 0.126 nan 8.230 nan 0.000 0.433 24 N N -0.017 118.623 118.700 -0.100 0.000 2.104 24 N HA -0.260 4.481 4.740 0.001 0.000 0.190 24 N C 1.837 177.311 175.510 -0.061 0.000 1.024 24 N CA 1.466 54.507 53.050 -0.016 0.000 0.853 24 N CB 0.218 38.725 38.487 0.034 0.000 1.008 24 N HN 0.249 nan 8.380 nan 0.000 0.424 25 E N 1.069 121.220 120.200 -0.081 0.000 2.076 25 E HA 0.026 4.377 4.350 0.001 0.000 0.190 25 E C 1.910 178.452 176.600 -0.095 0.000 0.979 25 E CA 0.368 56.719 56.400 -0.082 0.000 0.807 25 E CB -0.231 29.422 29.700 -0.077 0.000 0.761 25 E HN 0.372 nan 8.360 nan 0.000 0.454 26 I N 0.768 121.278 120.570 -0.101 0.000 2.454 26 I HA -0.190 3.980 4.170 0.001 0.000 0.254 26 I C 1.712 177.812 176.117 -0.029 0.000 1.156 26 I CA 1.164 62.418 61.300 -0.077 0.000 1.433 26 I CB 0.065 38.005 38.000 -0.101 0.000 1.082 26 I HN 0.266 nan 8.210 nan 0.000 0.432 27 I N -3.263 117.269 120.570 -0.063 0.000 4.018 27 I HA 0.120 4.291 4.170 0.001 0.000 0.337 27 I C 2.192 178.224 176.117 -0.142 0.000 1.327 27 I CA -0.056 61.233 61.300 -0.019 0.000 1.100 27 I CB -0.336 37.614 38.000 -0.084 0.000 1.025 27 I HN -0.017 nan 8.210 nan 0.000 0.396 28 R N 2.062 122.454 120.500 -0.179 0.000 2.094 28 R HA -0.180 4.161 4.340 0.001 0.000 0.239 28 R C 2.355 178.528 176.300 -0.211 0.000 1.137 28 R CA 2.823 58.801 56.100 -0.204 0.000 0.943 28 R CB -0.490 29.735 30.300 -0.126 0.000 0.850 28 R HN 0.651 nan 8.270 nan 0.000 0.433 29 T N -1.999 112.389 114.554 -0.276 0.000 3.007 29 T HA -0.106 4.245 4.350 0.001 0.000 0.270 29 T C 1.385 175.856 174.700 -0.382 0.000 1.107 29 T CA 1.079 62.975 62.100 -0.340 0.000 1.118 29 T CB -0.284 68.328 68.868 -0.428 0.000 0.889 29 T HN 0.380 nan 8.240 nan 0.000 0.506 30 H N 0.620 119.634 119.070 -0.093 0.000 2.562 30 H HA 0.286 4.843 4.556 0.002 0.000 0.267 30 H C 2.217 177.497 175.328 -0.080 0.000 0.959 30 H CA 1.087 57.090 56.048 -0.074 0.000 1.204 30 H CB 0.322 30.042 29.762 -0.071 0.000 1.430 30 H HN 0.519 nan 8.280 nan 0.000 0.545 31 V N -1.670 118.203 119.914 -0.067 0.000 3.621 31 V HA 0.275 4.395 4.120 0.001 0.000 0.285 31 V C -2.344 173.728 176.094 -0.037 0.000 1.346 31 V CA -1.166 61.070 62.300 -0.106 0.000 1.104 31 V CB -0.381 31.196 31.823 -0.410 0.000 0.913 31 V HN -0.044 nan 8.190 nan 0.000 0.432 32 P HA 0.354 nan 4.420 nan 0.000 0.266 32 P C 1.214 178.544 177.300 0.049 0.000 1.195 32 P CA 2.096 65.203 63.100 0.011 0.000 0.768 32 P CB 0.674 32.365 31.700 -0.015 0.000 0.838 33 G N 1.461 110.301 108.800 0.066 0.000 2.234 33 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 33 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 33 G C 0.357 175.312 174.900 0.092 0.000 0.987 33 G CA 0.446 45.592 45.100 0.076 0.000 0.625 33 G HN 0.835 nan 8.290 nan 0.000 0.532 34 S N -0.622 115.143 115.700 0.107 0.000 2.739 34 S HA 0.842 5.313 4.470 0.001 0.000 0.306 34 S C -0.460 174.240 174.600 0.167 0.000 1.115 34 S CA -0.818 57.453 58.200 0.118 0.000 0.985 34 S CB 2.442 65.710 63.200 0.113 0.000 1.133 34 S HN 0.211 nan 8.310 nan 0.000 0.541 35 K N 1.355 121.846 120.400 0.151 0.000 2.159 35 K HA 0.507 4.828 4.320 0.001 0.000 0.266 35 K C -0.984 175.752 176.600 0.227 0.000 0.975 35 K CA -0.335 56.042 56.287 0.150 0.000 0.865 35 K CB 1.093 33.635 32.500 0.070 0.000 1.087 35 K HN 0.897 nan 8.250 nan 0.000 0.446 36 Y N -2.256 118.069 120.300 0.042 0.000 2.670 36 Y HA 0.742 5.293 4.550 0.001 0.000 0.334 36 Y C -0.668 175.266 175.900 0.057 0.000 1.185 36 Y CA -1.313 56.817 58.100 0.050 0.000 1.053 36 Y CB 1.549 40.041 38.460 0.054 0.000 1.298 36 Y HN 0.563 nan 8.280 nan 0.000 0.459 37 G N 1.190 110.014 108.800 0.041 0.000 2.718 37 G HA2 0.674 4.635 3.960 0.001 0.000 0.295 37 G HA3 0.674 4.635 3.960 0.001 0.000 0.295 37 G C -2.235 172.777 174.900 0.187 0.000 1.421 37 G CA -1.051 44.028 45.100 -0.035 0.000 0.902 37 G HN 0.777 nan 8.290 nan 0.000 0.501 38 I N 0.499 121.183 120.570 0.190 0.000 2.619 38 I HA 0.626 4.796 4.170 0.001 0.000 0.292 38 I C 0.251 176.521 176.117 0.256 0.000 1.100 38 I CA -0.883 60.566 61.300 0.249 0.000 1.043 38 I CB 2.712 40.864 38.000 0.255 0.000 1.239 38 I HN 0.683 nan 8.210 nan 0.000 0.420 39 G N 4.519 113.486 108.800 0.278 0.000 2.495 39 G HA2 0.727 4.688 3.960 0.001 0.000 0.318 39 G HA3 0.727 4.688 3.960 0.001 0.000 0.318 39 G C -1.940 173.192 174.900 0.387 0.000 1.257 39 G CA -0.388 44.887 45.100 0.292 0.000 0.962 39 G HN 0.374 nan 8.290 nan 0.000 0.483 40 F N 1.765 121.825 119.950 0.183 0.000 2.561 40 F HA 0.634 5.162 4.527 0.001 0.000 0.313 40 F C -0.216 175.679 175.800 0.158 0.000 1.126 40 F CA -1.069 57.040 58.000 0.183 0.000 0.918 40 F CB 2.644 41.723 39.000 0.133 0.000 1.199 40 F HN 0.369 nan 8.300 nan 0.000 0.444 41 S N 5.062 120.428 115.700 -0.556 0.000 2.642 41 S HA 0.137 4.608 4.470 0.001 0.000 0.309 41 S C -0.233 173.920 174.600 -0.745 0.000 1.125 41 S CA -0.480 57.447 58.200 -0.455 0.000 1.055 41 S CB -0.429 62.649 63.200 -0.204 0.000 1.157 41 S HN 0.757 nan 8.310 nan 0.000 0.513 42 E N 3.485 123.367 120.200 -0.531 0.000 2.480 42 E HA 0.141 4.492 4.350 0.001 0.000 0.258 42 E C 0.816 177.305 176.600 -0.184 0.000 0.984 42 E CA -0.047 56.197 56.400 -0.259 0.000 0.930 42 E CB 0.531 30.240 29.700 0.015 0.000 0.936 42 E HN 0.703 nan 8.360 nan 0.000 0.466 43 A N 3.849 126.553 122.820 -0.192 0.000 2.238 43 A HA 0.099 4.419 4.320 0.001 0.000 0.210 43 A C 0.453 177.954 177.584 -0.137 0.000 1.179 43 A CA 0.748 52.620 52.037 -0.275 0.000 0.827 43 A CB 0.034 18.596 19.000 -0.729 0.000 0.856 43 A HN 0.621 nan 8.150 nan 0.000 0.488 44 S N -4.122 111.553 115.700 -0.041 0.000 2.790 44 S HA 0.684 5.155 4.470 0.001 0.000 0.292 44 S C 0.798 175.418 174.600 0.033 0.000 1.197 44 S CA 0.265 58.467 58.200 0.003 0.000 0.851 44 S CB 0.504 63.723 63.200 0.030 0.000 1.217 44 S HN 1.944 nan 8.310 nan 0.000 0.526 45 G N 1.489 110.312 108.800 0.039 0.000 2.596 45 G HA2 -0.334 3.627 3.960 0.001 0.000 0.304 45 G HA3 -0.334 3.627 3.960 0.001 0.000 0.304 45 G C 0.230 175.150 174.900 0.033 0.000 1.189 45 G CA 0.987 46.112 45.100 0.043 0.000 0.986 45 G HN 0.827 nan 8.290 nan 0.000 0.548 46 D N 1.405 121.829 120.400 0.039 0.000 2.264 46 D HA 0.056 4.697 4.640 0.001 0.000 0.208 46 D C 1.684 177.998 176.300 0.023 0.000 0.966 46 D CA 1.017 55.036 54.000 0.032 0.000 0.864 46 D CB -0.181 40.642 40.800 0.039 0.000 0.933 46 D HN 0.655 nan 8.370 nan 0.000 0.499 47 R N -0.667 119.844 120.500 0.019 0.000 3.516 47 R HA -0.180 4.161 4.340 0.001 0.000 0.271 47 R C -0.508 175.791 176.300 -0.001 0.000 1.098 47 R CA 0.140 56.237 56.100 -0.005 0.000 0.732 47 R CB -2.087 28.205 30.300 -0.013 0.000 1.152 47 R HN 0.278 nan 8.270 nan 0.000 0.455 48 L N 0.486 121.721 121.223 0.020 0.000 2.360 48 L HA 0.481 4.821 4.340 0.001 0.000 0.271 48 L C 1.034 177.930 176.870 0.043 0.000 1.057 48 L CA -1.010 53.852 54.840 0.037 0.000 0.803 48 L CB 1.199 43.291 42.059 0.055 0.000 1.207 48 L HN 0.048 nan 8.230 nan 0.000 0.445 49 I N 3.148 123.758 120.570 0.066 0.000 2.452 49 I HA 0.140 4.311 4.170 0.001 0.000 0.287 49 I C 0.087 176.313 176.117 0.182 0.000 1.079 49 I CA -0.232 61.127 61.300 0.098 0.000 1.387 49 I CB 0.263 38.325 38.000 0.103 0.000 1.404 49 I HN 0.468 nan 8.210 nan 0.000 0.522 50 R N 6.487 127.120 120.500 0.221 0.000 2.668 50 R HA 0.609 4.950 4.340 0.001 0.000 0.279 50 R C -1.014 175.450 176.300 0.274 0.000 0.976 50 R CA -0.734 55.488 56.100 0.204 0.000 0.978 50 R CB 1.905 32.364 30.300 0.266 0.000 1.133 50 R HN 0.600 nan 8.270 nan 0.000 0.484 51 Y N -2.234 118.134 120.300 0.114 0.000 2.670 51 Y HA 0.674 5.224 4.550 0.001 0.000 0.334 51 Y C -1.274 174.659 175.900 0.055 0.000 1.185 51 Y CA -1.116 57.038 58.100 0.090 0.000 1.053 51 Y CB 1.904 40.401 38.460 0.062 0.000 1.298 51 Y HN 0.377 nan 8.280 nan 0.000 0.459 52 D N -0.945 119.605 120.400 0.250 0.000 2.671 52 D HA 0.630 5.271 4.640 0.001 0.000 0.273 52 D C -0.767 175.554 176.300 0.035 0.000 1.264 52 D CA 0.387 54.464 54.000 0.127 0.000 0.788 52 D CB 2.373 43.228 40.800 0.091 0.000 1.324 52 D HN 1.212 nan 8.370 nan 0.000 0.424 53 G N 0.308 109.004 108.800 -0.174 0.000 2.368 53 G HA2 0.204 4.164 3.960 0.001 0.000 0.302 53 G HA3 0.204 4.164 3.960 0.001 0.000 0.302 53 G C -0.992 173.620 174.900 -0.479 0.000 1.329 53 G CA -0.279 44.391 45.100 -0.718 0.000 0.935 53 G HN 0.488 nan 8.290 nan 0.000 0.590 54 N N -0.444 117.932 118.700 -0.540 0.000 2.241 54 N HA 0.241 4.982 4.740 0.001 0.000 0.238 54 N C -0.714 174.722 175.510 -0.124 0.000 1.244 54 N CA 0.132 53.062 53.050 -0.200 0.000 0.880 54 N CB 1.350 39.794 38.487 -0.073 0.000 1.179 54 N HN 0.572 nan 8.380 nan 0.000 0.513 55 D N 0.193 120.503 120.400 -0.150 0.000 2.736 55 D HA 0.149 4.789 4.640 0.001 0.000 0.243 55 D C -0.460 175.792 176.300 -0.080 0.000 1.304 55 D CA -0.243 53.708 54.000 -0.081 0.000 0.934 55 D CB 1.803 42.570 40.800 -0.055 0.000 1.382 55 D HN -0.165 nan 8.370 nan 0.000 0.571 56 D N 2.252 122.616 120.400 -0.060 0.000 2.123 56 D HA -0.161 4.480 4.640 0.001 0.000 0.196 56 D C 1.040 177.300 176.300 -0.067 0.000 0.992 56 D CA 1.092 55.052 54.000 -0.066 0.000 0.833 56 D CB 0.441 41.211 40.800 -0.050 0.000 0.954 56 D HN 0.554 nan 8.370 nan 0.000 0.455 57 D N 0.490 120.863 120.400 -0.046 0.000 2.117 57 D HA -0.083 4.557 4.640 0.001 0.000 0.197 57 D C 2.434 178.714 176.300 -0.034 0.000 0.987 57 D CA 0.411 54.389 54.000 -0.036 0.000 0.829 57 D CB -0.157 40.631 40.800 -0.021 0.000 0.961 57 D HN 0.268 nan 8.370 nan 0.000 0.460 58 L N 0.548 121.752 121.223 -0.032 0.000 2.072 58 L HA -0.102 4.239 4.340 0.001 0.000 0.205 58 L C 2.622 179.476 176.870 -0.028 0.000 1.079 58 L CA 0.477 55.308 54.840 -0.015 0.000 0.752 58 L CB -0.379 41.678 42.059 -0.004 0.000 0.906 58 L HN -0.087 nan 8.230 nan 0.000 0.436 59 V N 0.206 120.079 119.914 -0.068 0.000 2.343 59 V HA -0.283 3.838 4.120 0.001 0.000 0.247 59 V C 2.476 178.496 176.094 -0.124 0.000 1.051 59 V CA 1.761 64.006 62.300 -0.092 0.000 1.036 59 V CB -0.515 31.222 31.823 -0.143 0.000 0.654 59 V HN 0.420 nan 8.190 nan 0.000 0.451 60 K N 0.215 120.540 120.400 -0.125 0.000 2.097 60 K HA -0.113 4.208 4.320 0.001 0.000 0.206 60 K C 2.275 178.838 176.600 -0.062 0.000 1.049 60 K CA 1.424 57.642 56.287 -0.116 0.000 0.933 60 K CB -0.383 32.061 32.500 -0.093 0.000 0.717 60 K HN 0.484 nan 8.250 nan 0.000 0.442 61 A N 0.910 123.710 122.820 -0.034 0.000 1.930 61 A HA -0.159 4.162 4.320 0.001 0.000 0.217 61 A C 2.365 179.956 177.584 0.012 0.000 1.175 61 A CA 1.282 53.315 52.037 -0.006 0.000 0.627 61 A CB -0.869 18.135 19.000 0.006 0.000 0.815 61 A HN 0.392 nan 8.150 nan 0.000 0.443 62 C N -0.673 118.641 119.300 0.022 0.000 2.429 62 C HA -0.053 4.408 4.460 0.001 0.000 0.277 62 C C 2.560 177.584 174.990 0.057 0.000 1.262 62 C CA 0.897 59.952 59.018 0.062 0.000 1.733 62 C CB -1.302 26.497 27.740 0.098 0.000 2.010 62 C HN 0.627 nan 8.230 nan 0.000 0.483 63 I N 0.857 121.437 120.570 0.015 0.000 2.179 63 I HA -0.188 3.983 4.170 0.001 0.000 0.242 63 I C 2.663 178.787 176.117 0.011 0.000 1.088 63 I CA 1.762 63.069 61.300 0.012 0.000 1.357 63 I CB -0.526 37.433 38.000 -0.067 0.000 1.051 63 I HN 0.293 nan 8.210 nan 0.000 0.409 64 E N 1.534 121.732 120.200 -0.004 0.000 2.077 64 E HA -0.224 4.127 4.350 0.001 0.000 0.193 64 E C 1.867 178.473 176.600 0.011 0.000 0.989 64 E CA 1.608 58.007 56.400 -0.001 0.000 0.800 64 E CB -0.158 29.538 29.700 -0.006 0.000 0.746 64 E HN 0.343 nan 8.360 nan 0.000 0.452 65 N N 0.274 118.987 118.700 0.022 0.000 2.120 65 N HA -0.119 4.622 4.740 0.001 0.000 0.188 65 N C 1.681 177.207 175.510 0.026 0.000 1.024 65 N CA 1.154 54.220 53.050 0.026 0.000 0.852 65 N CB -0.213 38.297 38.487 0.039 0.000 1.003 65 N HN 0.244 nan 8.380 nan 0.000 0.424 66 I N 1.280 121.874 120.570 0.041 0.000 2.226 66 I HA -0.182 3.989 4.170 0.001 0.000 0.245 66 I C 2.449 178.575 176.117 0.015 0.000 1.100 66 I CA 0.831 62.155 61.300 0.040 0.000 1.374 66 I CB -0.789 37.250 38.000 0.064 0.000 1.057 66 I HN 0.201 nan 8.210 nan 0.000 0.413 67 R N 1.097 121.604 120.500 0.012 0.000 2.081 67 R HA -0.151 4.190 4.340 0.001 0.000 0.235 67 R C 2.436 178.731 176.300 -0.009 0.000 1.131 67 R CA 1.300 57.400 56.100 0.000 0.000 0.960 67 R CB -0.052 30.248 30.300 0.000 0.000 0.856 67 R HN 0.293 nan 8.270 nan 0.000 0.436 68 R N 0.021 120.517 120.500 -0.006 0.000 2.081 68 R HA -0.080 4.261 4.340 0.001 0.000 0.235 68 R C 2.351 178.635 176.300 -0.026 0.000 1.131 68 R CA 1.609 57.701 56.100 -0.014 0.000 0.960 68 R CB -0.292 30.004 30.300 -0.006 0.000 0.856 68 R HN 0.308 nan 8.270 nan 0.000 0.436 69 I N -0.064 120.491 120.570 -0.025 0.000 2.286 69 I HA -0.169 4.002 4.170 0.001 0.000 0.245 69 I C 1.237 177.333 176.117 -0.035 0.000 1.104 69 I CA 0.582 61.859 61.300 -0.039 0.000 1.397 69 I CB -0.139 37.841 38.000 -0.032 0.000 1.072 69 I HN 0.115 nan 8.210 nan 0.000 0.417 70 S N 0.583 116.268 115.700 -0.025 0.000 3.614 70 S HA -0.185 4.286 4.470 0.001 0.000 0.360 70 S C 0.037 174.620 174.600 -0.027 0.000 1.023 70 S CA 0.258 58.441 58.200 -0.028 0.000 1.114 70 S CB -1.032 62.149 63.200 -0.033 0.000 0.907 70 S HN 0.536 nan 8.310 nan 0.000 0.470 71 A N 0.863 123.673 122.820 -0.018 0.000 2.330 71 A HA 0.759 5.080 4.320 0.001 0.000 0.313 71 A C 0.664 178.252 177.584 0.006 0.000 1.124 71 A CA 0.070 52.107 52.037 -0.000 0.000 0.774 71 A CB 1.113 20.120 19.000 0.011 0.000 1.198 71 A HN 1.244 nan 8.150 nan 0.000 0.465 72 G N 0.522 109.307 108.800 -0.025 0.000 2.321 72 G HA2 0.355 4.315 3.960 0.001 0.000 0.237 72 G HA3 0.355 4.315 3.960 0.001 0.000 0.237 72 G C 0.364 175.287 174.900 0.038 0.000 1.282 72 G CA 0.880 45.919 45.100 -0.102 0.000 0.886 72 G HN 1.254 nan 8.290 nan 0.000 0.528 73 H N -0.742 118.279 119.070 -0.081 0.000 3.080 73 H HA -0.177 4.380 4.556 0.001 0.000 0.254 73 H C 0.524 175.929 175.328 0.128 0.000 1.179 73 H CA 0.441 56.472 56.048 -0.028 0.000 1.144 73 H CB -1.646 28.120 29.762 0.006 0.000 1.261 73 H HN 0.597 nan 8.280 nan 0.000 0.333 74 T N 1.500 116.176 114.554 0.204 0.000 2.910 74 T HA 0.430 4.781 4.350 0.001 0.000 0.293 74 T C 0.018 174.887 174.700 0.281 0.000 1.015 74 T CA -0.079 62.161 62.100 0.232 0.000 1.094 74 T CB 0.784 69.742 68.868 0.150 0.000 0.968 74 T HN 0.321 nan 8.240 nan 0.000 0.521 75 F N 0.072 120.168 119.950 0.244 0.000 2.576 75 F HA 0.843 5.370 4.527 0.001 0.000 0.313 75 F C -1.387 174.526 175.800 0.187 0.000 1.078 75 F CA -1.448 56.705 58.000 0.255 0.000 0.921 75 F CB 1.056 40.222 39.000 0.278 0.000 1.232 75 F HN 0.250 nan 8.300 nan 0.000 0.459 76 V N 4.314 124.459 119.914 0.385 0.000 2.577 76 V HA 0.529 4.649 4.120 0.001 0.000 0.303 76 V C -0.454 175.817 176.094 0.296 0.000 1.042 76 V CA -0.682 61.767 62.300 0.249 0.000 0.872 76 V CB 1.795 33.712 31.823 0.157 0.000 0.998 76 V HN 0.790 nan 8.190 nan 0.000 0.423 77 I N 5.416 126.149 120.570 0.271 0.000 2.509 77 I HA 0.547 4.717 4.170 0.001 0.000 0.293 77 I C -0.943 175.283 176.117 0.181 0.000 1.020 77 I CA -0.561 60.886 61.300 0.244 0.000 1.088 77 I CB 2.140 40.291 38.000 0.251 0.000 1.267 77 I HN 0.329 nan 8.210 nan 0.000 0.430 78 L N 7.033 128.360 121.223 0.175 0.000 2.356 78 L HA 0.627 4.967 4.340 0.001 0.000 0.277 78 L C -0.919 176.046 176.870 0.160 0.000 0.996 78 L CA -0.478 54.442 54.840 0.134 0.000 0.822 78 L CB 2.102 44.220 42.059 0.098 0.000 1.256 78 L HN 0.458 nan 8.230 nan 0.000 0.413 79 I N 3.541 124.189 120.570 0.130 0.000 2.533 79 I HA 0.542 4.713 4.170 0.001 0.000 0.290 79 I C -0.501 175.672 176.117 0.093 0.000 1.056 79 I CA -0.574 60.808 61.300 0.137 0.000 1.057 79 I CB 2.336 40.406 38.000 0.116 0.000 1.240 79 I HN 0.573 nan 8.210 nan 0.000 0.423 80 R N 4.767 125.322 120.500 0.091 0.000 2.795 80 R HA 0.468 4.809 4.340 0.001 0.000 0.275 80 R C -0.531 175.798 176.300 0.048 0.000 0.981 80 R CA -0.444 55.689 56.100 0.055 0.000 0.917 80 R CB 1.455 31.782 30.300 0.045 0.000 1.202 80 R HN 0.821 nan 8.270 nan 0.000 0.469 81 N N 0.084 118.793 118.700 0.014 0.000 2.758 81 N HA -0.233 4.508 4.740 0.001 0.000 0.248 81 N C -1.489 174.024 175.510 0.005 0.000 1.076 81 N CA 0.558 53.605 53.050 -0.006 0.000 0.696 81 N CB -0.651 37.846 38.487 0.017 0.000 0.979 81 N HN 0.609 nan 8.380 nan 0.000 0.550 82 A N 0.316 123.135 122.820 -0.002 0.000 2.386 82 A HA 0.651 4.971 4.320 0.001 0.000 0.311 82 A C -0.498 177.095 177.584 0.015 0.000 1.068 82 A CA -0.485 51.582 52.037 0.051 0.000 0.743 82 A CB 0.895 19.943 19.000 0.079 0.000 1.258 82 A HN 0.233 nan 8.150 nan 0.000 0.429 83 Y N 1.794 122.110 120.300 0.027 0.000 2.357 83 Y HA 0.221 4.772 4.550 0.001 0.000 0.340 83 Y C -1.234 174.677 175.900 0.018 0.000 1.260 83 Y CA -0.651 57.462 58.100 0.021 0.000 1.425 83 Y CB 0.311 38.782 38.460 0.020 0.000 1.326 83 Y HN 0.563 nan 8.280 nan 0.000 0.580 84 P HA -0.250 nan 4.420 nan 0.000 0.215 84 P C 1.638 178.987 177.300 0.082 0.000 1.157 84 P CA 1.474 64.633 63.100 0.098 0.000 0.874 84 P CB 0.133 31.885 31.700 0.087 0.000 0.790 85 I N -0.593 120.034 120.570 0.095 0.000 2.361 85 I HA -0.231 3.940 4.170 0.001 0.000 0.251 85 I C 1.354 177.490 176.117 0.031 0.000 1.133 85 I CA 1.691 63.019 61.300 0.047 0.000 1.413 85 I CB -0.911 37.109 38.000 0.034 0.000 1.073 85 I HN -0.142 nan 8.210 nan 0.000 0.424 86 N N 0.218 118.964 118.700 0.076 0.000 2.188 86 N HA -0.105 4.636 4.740 0.001 0.000 0.184 86 N C 1.806 177.328 175.510 0.020 0.000 1.018 86 N CA 1.382 54.476 53.050 0.074 0.000 0.858 86 N CB -0.234 38.327 38.487 0.125 0.000 0.989 86 N HN 0.236 nan 8.380 nan 0.000 0.426 87 I N 0.799 121.389 120.570 0.034 0.000 2.202 87 I HA -0.165 4.006 4.170 0.001 0.000 0.242 87 I C 1.994 178.100 176.117 -0.018 0.000 1.091 87 I CA 1.037 62.348 61.300 0.018 0.000 1.368 87 I CB -1.134 36.886 38.000 0.034 0.000 1.058 87 I HN 0.167 nan 8.210 nan 0.000 0.410 88 L N 0.503 121.713 121.223 -0.021 0.000 2.042 88 L HA -0.235 4.105 4.340 0.001 0.000 0.210 88 L C 2.291 179.098 176.870 -0.105 0.000 1.076 88 L CA 1.298 56.114 54.840 -0.040 0.000 0.749 88 L CB -0.781 41.264 42.059 -0.024 0.000 0.893 88 L HN 0.293 nan 8.230 nan 0.000 0.432 89 N N 0.267 118.858 118.700 -0.182 0.000 2.188 89 N HA -0.120 4.621 4.740 0.001 0.000 0.184 89 N C 1.890 177.108 175.510 -0.487 0.000 1.018 89 N CA 1.422 54.232 53.050 -0.400 0.000 0.858 89 N CB -0.234 37.873 38.487 -0.632 0.000 0.989 89 N HN 0.311 nan 8.380 nan 0.000 0.426 90 A N 0.711 123.344 122.820 -0.312 0.000 1.902 90 A HA -0.090 4.231 4.320 0.001 0.000 0.217 90 A C 2.489 180.017 177.584 -0.093 0.000 1.181 90 A CA 1.336 53.278 52.037 -0.158 0.000 0.623 90 A CB -0.736 18.237 19.000 -0.046 0.000 0.818 90 A HN 0.102 nan 8.150 nan 0.000 0.443 91 V N 0.166 120.042 119.914 -0.063 0.000 2.307 91 V HA -0.273 3.848 4.120 0.001 0.000 0.245 91 V C 2.422 178.495 176.094 -0.036 0.000 1.045 91 V CA 2.327 64.618 62.300 -0.015 0.000 1.024 91 V CB -0.728 31.095 31.823 -0.000 0.000 0.651 91 V HN 0.546 nan 8.190 nan 0.000 0.449 92 K N -0.608 119.747 120.400 -0.075 0.000 2.063 92 K HA -0.176 4.144 4.320 0.001 0.000 0.208 92 K C 2.193 178.753 176.600 -0.066 0.000 1.048 92 K CA 1.467 57.713 56.287 -0.067 0.000 0.928 92 K CB -0.271 32.176 32.500 -0.087 0.000 0.713 92 K HN 0.292 nan 8.250 nan 0.000 0.442 93 M N 0.347 119.889 119.600 -0.097 0.000 2.175 93 M HA -0.152 4.329 4.480 0.001 0.000 0.264 93 M C 2.388 178.641 176.300 -0.079 0.000 1.063 93 M CA 1.261 56.522 55.300 -0.065 0.000 1.119 93 M CB -1.114 31.466 32.600 -0.032 0.000 1.377 93 M HN 0.229 nan 8.290 nan 0.000 0.415 94 C N 0.218 119.470 119.300 -0.080 0.000 2.435 94 C HA -0.139 4.322 4.460 0.001 0.000 0.279 94 C C 2.662 177.609 174.990 -0.072 0.000 1.321 94 C CA 0.627 59.581 59.018 -0.108 0.000 1.752 94 C CB -1.087 26.660 27.740 0.011 0.000 1.959 94 C HN 0.575 nan 8.230 nan 0.000 0.500 95 Q N 0.292 120.072 119.800 -0.034 0.000 2.364 95 Q HA -0.165 4.175 4.340 0.001 0.000 0.207 95 Q C 1.868 177.849 176.000 -0.031 0.000 0.970 95 Q CA 1.060 56.848 55.803 -0.025 0.000 0.888 95 Q CB -0.130 28.605 28.738 -0.005 0.000 0.951 95 Q HN 0.720 nan 8.270 nan 0.000 0.469 96 E N -0.191 119.983 120.200 -0.043 0.000 2.285 96 E HA -0.092 4.259 4.350 0.001 0.000 0.194 96 E C 1.286 177.866 176.600 -0.033 0.000 0.997 96 E CA 1.139 57.526 56.400 -0.023 0.000 0.845 96 E CB 0.485 30.169 29.700 -0.027 0.000 0.782 96 E HN 0.260 nan 8.360 nan 0.000 0.491 97 V N -4.049 115.794 119.914 -0.118 0.000 3.252 97 V HA 0.552 4.673 4.120 0.001 0.000 0.320 97 V C 0.299 176.150 176.094 -0.404 0.000 1.459 97 V CA 0.011 62.211 62.300 -0.166 0.000 1.095 97 V CB 0.723 32.430 31.823 -0.192 0.000 0.997 97 V HN 0.094 nan 8.190 nan 0.000 0.469 98 G N -0.654 107.811 108.800 -0.558 0.000 2.488 98 G HA2 0.556 4.517 3.960 0.001 0.000 0.301 98 G HA3 0.556 4.517 3.960 0.001 0.000 0.301 98 G C -1.478 173.129 174.900 -0.487 0.000 1.339 98 G CA -0.138 44.414 45.100 -0.914 0.000 0.803 98 G HN 0.163 nan 8.290 nan 0.000 0.482 99 S N -0.394 115.169 115.700 -0.229 0.000 2.537 99 S HA 0.689 5.160 4.470 0.001 0.000 0.301 99 S C -0.332 174.103 174.600 -0.275 0.000 1.092 99 S CA -0.592 57.554 58.200 -0.089 0.000 1.048 99 S CB 1.315 64.542 63.200 0.045 0.000 1.053 99 S HN 0.486 nan 8.310 nan 0.000 0.501 100 I N 2.617 123.063 120.570 -0.208 0.000 2.353 100 I HA 0.296 4.467 4.170 0.001 0.000 0.293 100 I C 0.120 176.113 176.117 -0.206 0.000 0.992 100 I CA -0.228 60.946 61.300 -0.209 0.000 1.268 100 I CB 0.456 38.427 38.000 -0.047 0.000 1.387 100 I HN 0.744 nan 8.210 nan 0.000 0.478 101 F N 3.365 123.275 119.950 -0.067 0.000 2.437 101 F HA 0.394 4.921 4.527 0.001 0.000 0.288 101 F C 1.068 176.840 175.800 -0.046 0.000 1.085 101 F CA 0.144 58.109 58.000 -0.059 0.000 1.430 101 F CB 0.503 39.451 39.000 -0.086 0.000 1.120 101 F HN 0.564 nan 8.300 nan 0.000 0.556 102 A N -0.049 122.851 122.820 0.134 0.000 2.594 102 A HA 0.809 5.130 4.320 0.001 0.000 0.295 102 A C -1.594 176.021 177.584 0.050 0.000 1.071 102 A CA -0.237 51.845 52.037 0.075 0.000 0.685 102 A CB 1.147 20.183 19.000 0.061 0.000 1.285 102 A HN 0.145 nan 8.150 nan 0.000 0.405 103 A N 0.880 123.727 122.820 0.045 0.000 2.667 103 A HA 0.770 5.091 4.320 0.001 0.000 0.291 103 A C -0.540 177.068 177.584 0.040 0.000 1.123 103 A CA 0.455 52.519 52.037 0.045 0.000 0.832 103 A CB 0.718 19.741 19.000 0.039 0.000 1.396 103 A HN 2.125 nan 8.150 nan 0.000 0.401 104 T N -0.165 114.414 114.554 0.041 0.000 2.700 104 T HA 0.627 4.978 4.350 0.001 0.000 0.307 104 T C 0.227 174.950 174.700 0.039 0.000 1.580 104 T CA 0.701 62.824 62.100 0.037 0.000 0.992 104 T CB 1.264 70.152 68.868 0.033 0.000 1.577 104 T HN 1.582 nan 8.240 nan 0.000 0.496 105 A N 1.323 124.166 122.820 0.038 0.000 2.382 105 A HA 0.441 4.761 4.320 0.001 0.000 0.228 105 A C 0.617 178.226 177.584 0.042 0.000 1.217 105 A CA -0.150 51.910 52.037 0.038 0.000 0.923 105 A CB -0.445 18.576 19.000 0.035 0.000 0.979 105 A HN 0.774 nan 8.150 nan 0.000 0.515 106 N N 1.133 119.859 118.700 0.043 0.000 2.399 106 N HA 0.335 5.076 4.740 0.001 0.000 0.250 106 N C -2.778 172.747 175.510 0.025 0.000 1.272 106 N CA -1.241 51.838 53.050 0.048 0.000 0.928 106 N CB 0.230 38.746 38.487 0.049 0.000 1.158 106 N HN 0.019 nan 8.380 nan 0.000 0.463 107 P HA 0.020 nan 4.420 nan 0.000 0.266 107 P C -1.152 176.130 177.300 -0.030 0.000 1.195 107 P CA 0.148 63.245 63.100 -0.004 0.000 0.768 107 P CB 0.516 32.196 31.700 -0.033 0.000 0.838 108 L N 2.791 124.013 121.223 -0.002 0.000 2.431 108 L HA 0.511 4.852 4.340 0.001 0.000 0.266 108 L C -0.991 175.852 176.870 -0.044 0.000 0.978 108 L CA -0.461 54.363 54.840 -0.026 0.000 0.822 108 L CB 2.221 44.275 42.059 -0.009 0.000 1.310 108 L HN 0.264 nan 8.230 nan 0.000 0.409 109 Q N 4.067 123.800 119.800 -0.112 0.000 2.353 109 Q HA 0.617 4.958 4.340 0.001 0.000 0.268 109 Q C -1.610 174.287 176.000 -0.172 0.000 1.045 109 Q CA -0.758 54.913 55.803 -0.221 0.000 0.811 109 Q CB 1.752 30.290 28.738 -0.332 0.000 1.305 109 Q HN 0.626 nan 8.270 nan 0.000 0.447 110 I N 4.681 125.145 120.570 -0.177 0.000 2.354 110 I HA 0.288 4.459 4.170 0.001 0.000 0.292 110 I C -0.221 175.793 176.117 -0.171 0.000 0.989 110 I CA -0.782 60.420 61.300 -0.163 0.000 1.188 110 I CB 1.161 39.072 38.000 -0.149 0.000 1.342 110 I HN 0.654 nan 8.210 nan 0.000 0.457 111 I N 7.364 127.835 120.570 -0.166 0.000 2.352 111 I HA 0.308 4.479 4.170 0.001 0.000 0.290 111 I C 0.305 176.341 176.117 -0.135 0.000 1.036 111 I CA -0.374 60.844 61.300 -0.135 0.000 1.336 111 I CB 1.070 39.006 38.000 -0.108 0.000 1.407 111 I HN 0.123 nan 8.210 nan 0.000 0.497 112 V N 7.592 127.445 119.914 -0.100 0.000 2.864 112 V HA 0.380 4.501 4.120 0.001 0.000 0.314 112 V C -0.856 175.235 176.094 -0.006 0.000 1.073 112 V CA -0.949 61.309 62.300 -0.071 0.000 0.956 112 V CB 2.455 34.228 31.823 -0.083 0.000 1.023 112 V HN 0.572 nan 8.190 nan 0.000 0.435 113 Y N 2.881 123.124 120.300 -0.095 0.000 2.335 113 Y HA 0.514 5.065 4.550 0.001 0.000 0.338 113 Y C 0.108 175.974 175.900 -0.056 0.000 0.977 113 Y CA -0.626 57.434 58.100 -0.066 0.000 1.114 113 Y CB 1.352 39.774 38.460 -0.063 0.000 1.182 113 Y HN 0.611 nan 8.280 nan 0.000 0.463 114 K N 5.024 125.164 120.400 -0.434 0.000 2.262 114 K HA 0.518 4.838 4.320 0.001 0.000 0.282 114 K C -0.089 176.388 176.600 -0.206 0.000 1.066 114 K CA -0.220 55.921 56.287 -0.242 0.000 0.901 114 K CB 0.396 32.755 32.500 -0.236 0.000 1.089 114 K HN 0.948 nan 8.250 nan 0.000 0.476 115 G N 2.218 111.061 108.800 0.071 0.000 2.828 115 G HA2 0.089 4.049 3.960 0.001 0.000 0.244 115 G HA3 0.089 4.049 3.960 0.001 0.000 0.244 115 G C 0.139 175.085 174.900 0.077 0.000 1.365 115 G CA -0.282 44.925 45.100 0.179 0.000 1.041 115 G HN 0.586 nan 8.290 nan 0.000 0.560 116 E N -0.004 120.255 120.200 0.099 0.000 2.006 116 E HA -0.053 4.298 4.350 0.001 0.000 0.192 116 E C 2.668 179.296 176.600 0.046 0.000 0.993 116 E CA 0.857 57.311 56.400 0.090 0.000 0.808 116 E CB -0.179 29.594 29.700 0.122 0.000 0.764 116 E HN 0.424 nan 8.360 nan 0.000 0.449 117 R N -0.279 120.246 120.500 0.043 0.000 2.193 117 R HA 0.121 4.462 4.340 0.001 0.000 0.213 117 R C 1.232 177.531 176.300 -0.001 0.000 1.055 117 R CA 0.810 56.922 56.100 0.020 0.000 0.995 117 R CB 0.261 30.573 30.300 0.020 0.000 0.893 117 R HN 0.144 nan 8.270 nan 0.000 0.459 118 G N -0.591 108.213 108.800 0.006 0.000 2.348 118 G HA2 0.072 4.033 3.960 0.001 0.000 0.296 118 G HA3 0.072 4.033 3.960 0.001 0.000 0.296 118 G C -1.621 173.288 174.900 0.014 0.000 1.258 118 G CA -0.869 44.227 45.100 -0.007 0.000 0.868 118 G HN -0.045 nan 8.290 nan 0.000 0.488 119 N N -0.557 118.146 118.700 0.006 0.000 2.502 119 N HA 0.727 5.468 4.740 0.001 0.000 0.280 119 N C 0.003 175.533 175.510 0.033 0.000 1.223 119 N CA 0.343 53.409 53.050 0.025 0.000 0.966 119 N CB 1.647 40.127 38.487 -0.012 0.000 1.203 119 N HN 0.985 nan 8.380 nan 0.000 0.565 120 G N -0.930 107.896 108.800 0.045 0.000 2.662 120 G HA2 0.469 4.430 3.960 0.001 0.000 0.302 120 G HA3 0.469 4.430 3.960 0.001 0.000 0.302 120 G C -1.109 173.742 174.900 -0.082 0.000 1.389 120 G CA -0.395 44.699 45.100 -0.009 0.000 0.998 120 G HN 0.290 nan 8.290 nan 0.000 0.502 121 V N 3.152 122.941 119.914 -0.208 0.000 2.432 121 V HA 0.176 4.297 4.120 0.001 0.000 0.271 121 V C 1.053 176.901 176.094 -0.410 0.000 1.046 121 V CA -0.158 61.876 62.300 -0.444 0.000 0.945 121 V CB 1.098 32.316 31.823 -1.010 0.000 0.992 121 V HN 0.701 nan 8.190 nan 0.000 0.471 122 L N 4.105 125.161 121.223 -0.277 0.000 2.513 122 L HA 0.530 4.871 4.340 0.001 0.000 0.222 122 L C 1.055 177.826 176.870 -0.166 0.000 1.096 122 L CA 0.716 55.450 54.840 -0.176 0.000 0.857 122 L CB 0.073 42.081 42.059 -0.086 0.000 1.026 122 L HN 0.857 nan 8.230 nan 0.000 0.469 123 G N -0.024 108.638 108.800 -0.230 0.000 2.327 123 G HA2 0.359 4.320 3.960 0.001 0.000 0.291 123 G HA3 0.359 4.320 3.960 0.001 0.000 0.291 123 G C -1.769 173.044 174.900 -0.145 0.000 1.290 123 G CA 0.014 45.030 45.100 -0.140 0.000 0.857 123 G HN -0.075 nan 8.290 nan 0.000 0.520 124 V N -2.606 117.261 119.914 -0.078 0.000 3.114 124 V HA 0.850 4.971 4.120 0.001 0.000 0.308 124 V C -0.871 175.185 176.094 -0.062 0.000 1.168 124 V CA -1.282 60.972 62.300 -0.076 0.000 1.015 124 V CB 2.119 33.918 31.823 -0.039 0.000 1.050 124 V HN 0.949 nan 8.190 nan 0.000 0.433 125 I N 2.783 123.305 120.570 -0.080 0.000 2.371 125 I HA 0.443 4.614 4.170 0.001 0.000 0.282 125 I C -0.618 175.452 176.117 -0.078 0.000 1.031 125 I CA 0.246 61.497 61.300 -0.080 0.000 1.180 125 I CB 0.748 38.683 38.000 -0.107 0.000 1.336 125 I HN 0.809 nan 8.210 nan 0.000 0.467 126 D N 5.770 126.140 120.400 -0.050 0.000 2.396 126 D HA 0.499 5.140 4.640 0.001 0.000 0.225 126 D C 0.812 177.086 176.300 -0.044 0.000 1.121 126 D CA 0.675 54.654 54.000 -0.035 0.000 0.853 126 D CB 1.248 42.047 40.800 -0.002 0.000 1.043 126 D HN 0.833 nan 8.370 nan 0.000 0.500 127 G N 2.794 111.537 108.800 -0.096 0.000 2.569 127 G HA2 -0.270 3.691 3.960 0.001 0.000 0.259 127 G HA3 -0.270 3.691 3.960 0.001 0.000 0.259 127 G C -0.668 174.079 174.900 -0.255 0.000 1.263 127 G CA 0.054 45.084 45.100 -0.116 0.000 0.928 127 G HN 0.471 nan 8.290 nan 0.000 0.572 128 Y N 0.747 121.056 120.300 0.016 0.000 2.602 128 Y HA 0.650 5.200 4.550 0.001 0.000 0.330 128 Y C 1.207 177.113 175.900 0.011 0.000 1.114 128 Y CA -0.271 57.838 58.100 0.014 0.000 1.182 128 Y CB 1.368 39.836 38.460 0.013 0.000 1.305 128 Y HN 0.935 nan 8.280 nan 0.000 0.502 129 S N 1.979 117.793 115.700 0.190 0.000 2.603 129 S HA 0.432 4.903 4.470 0.001 0.000 0.268 129 S C -2.440 172.220 174.600 0.100 0.000 1.317 129 S CA -1.165 57.098 58.200 0.106 0.000 1.012 129 S CB 0.197 63.444 63.200 0.079 0.000 0.926 129 S HN 0.462 nan 8.310 nan 0.000 0.539 130 P HA 0.207 nan 4.420 nan 0.000 0.274 130 P C 0.660 177.978 177.300 0.030 0.000 1.231 130 P CA -0.647 62.479 63.100 0.043 0.000 0.790 130 P CB 1.026 32.745 31.700 0.032 0.000 0.951 131 V N -1.516 118.407 119.914 0.015 0.000 3.578 131 V HA 0.587 4.708 4.120 0.001 0.000 0.290 131 V C 0.595 176.691 176.094 0.003 0.000 1.376 131 V CA 0.758 63.061 62.300 0.005 0.000 1.083 131 V CB -0.192 31.625 31.823 -0.011 0.000 0.911 131 V HN 0.852 nan 8.190 nan 0.000 0.433 132 G N -0.642 108.161 108.800 0.006 0.000 2.340 132 G HA2 0.504 4.465 3.960 0.001 0.000 0.299 132 G HA3 0.504 4.465 3.960 0.001 0.000 0.299 132 G C -1.812 173.092 174.900 0.006 0.000 1.291 132 G CA 0.016 45.118 45.100 0.004 0.000 0.841 132 G HN 0.349 nan 8.290 nan 0.000 0.500 133 V N 1.104 121.021 119.914 0.005 0.000 2.555 133 V HA 0.491 4.611 4.120 0.001 0.000 0.302 133 V C 0.432 176.529 176.094 0.004 0.000 1.038 133 V CA -0.732 61.571 62.300 0.006 0.000 0.887 133 V CB 1.430 33.256 31.823 0.006 0.000 0.991 133 V HN 1.040 nan 8.190 nan 0.000 0.434 134 E N 3.196 123.399 120.200 0.005 0.000 2.418 134 E HA 0.249 4.600 4.350 0.001 0.000 0.261 134 E C -0.258 176.344 176.600 0.003 0.000 1.070 134 E CA -0.306 56.096 56.400 0.004 0.000 0.931 134 E CB 0.684 30.387 29.700 0.005 0.000 0.954 134 E HN 0.527 nan 8.360 nan 0.000 0.439 135 S N 0.000 115.701 115.700 0.002 0.000 2.498 135 S HA 0.000 4.471 4.470 0.001 0.000 0.327 135 S CA 0.000 58.201 58.200 0.002 0.000 1.107 135 S CB 0.000 63.201 63.200 0.001 0.000 0.593 135 S HN 0.000 nan 8.310 nan 0.000 0.517