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 1lh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.888 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 A N -1.177 121.629 122.820 -0.023 0.000 2.829 2 A HA 0.185 4.507 4.320 0.003 0.000 0.205 2 A C 0.426 177.986 177.584 -0.040 0.000 1.295 2 A CA 0.833 52.853 52.037 -0.029 0.000 1.143 2 A CB -1.204 17.780 19.000 -0.026 0.000 1.136 2 A HN 1.802 nan 8.150 nan 0.000 0.556 3 L N -0.337 120.861 121.223 -0.041 0.000 1.581 3 L HA 0.014 4.356 4.340 0.003 0.000 0.689 3 L C 0.208 177.053 176.870 -0.042 0.000 1.303 3 L CA 0.237 55.046 54.840 -0.051 0.000 1.405 3 L CB -1.756 40.260 42.059 -0.073 0.000 2.263 3 L HN 1.507 nan 8.230 nan 0.000 0.984 4 T N -4.058 110.476 114.554 -0.034 0.000 2.766 4 T HA 0.228 4.579 4.350 0.003 0.000 0.295 4 T C 1.068 175.753 174.700 -0.026 0.000 1.024 4 T CA 0.269 62.353 62.100 -0.027 0.000 1.018 4 T CB 1.670 70.525 68.868 -0.021 0.000 1.002 4 T HN 0.510 nan 8.240 nan 0.000 0.532 5 E N 0.134 120.322 120.200 -0.020 0.000 2.204 5 E HA -0.155 4.197 4.350 0.003 0.000 0.195 5 E C 2.186 178.780 176.600 -0.010 0.000 0.990 5 E CA 1.270 57.661 56.400 -0.016 0.000 0.821 5 E CB -0.221 29.473 29.700 -0.011 0.000 0.750 5 E HN 0.803 nan 8.360 nan 0.000 0.477 6 S N -0.249 115.445 115.700 -0.010 0.000 2.387 6 S HA -0.164 4.307 4.470 0.003 0.000 0.226 6 S C 1.927 176.522 174.600 -0.009 0.000 1.026 6 S CA 0.791 58.987 58.200 -0.006 0.000 0.972 6 S CB -0.169 63.026 63.200 -0.007 0.000 0.814 6 S HN 0.295 nan 8.310 nan 0.000 0.477 7 Q N 1.088 120.876 119.800 -0.019 0.000 2.084 7 Q HA 0.053 4.395 4.340 0.003 0.000 0.202 7 Q C 2.574 178.557 176.000 -0.028 0.000 0.978 7 Q CA 1.492 57.280 55.803 -0.026 0.000 0.844 7 Q CB -0.511 28.204 28.738 -0.037 0.000 0.898 7 Q HN 0.794 nan 8.270 nan 0.000 0.426 8 A N 0.856 123.657 122.820 -0.032 0.000 1.968 8 A HA -0.024 4.298 4.320 0.003 0.000 0.217 8 A C 2.247 179.837 177.584 0.010 0.000 1.169 8 A CA 1.313 53.328 52.037 -0.037 0.000 0.638 8 A CB -0.570 18.402 19.000 -0.046 0.000 0.812 8 A HN 0.379 nan 8.150 nan 0.000 0.446 9 A N -0.264 122.569 122.820 0.020 0.000 1.969 9 A HA 0.022 4.343 4.320 0.003 0.000 0.218 9 A C 2.100 179.725 177.584 0.068 0.000 1.169 9 A CA 1.330 53.396 52.037 0.047 0.000 0.635 9 A CB -0.473 18.547 19.000 0.033 0.000 0.810 9 A HN 0.470 nan 8.150 nan 0.000 0.445 10 L N -0.702 120.552 121.223 0.052 0.000 2.109 10 L HA -0.104 4.238 4.340 0.003 0.000 0.207 10 L C 2.434 179.389 176.870 0.142 0.000 1.086 10 L CA 0.724 55.612 54.840 0.079 0.000 0.760 10 L CB -0.438 41.648 42.059 0.044 0.000 0.910 10 L HN 0.230 nan 8.230 nan 0.000 0.437 11 V N 0.125 120.084 119.914 0.075 0.000 2.407 11 V HA -0.294 3.827 4.120 0.003 0.000 0.248 11 V C 2.531 178.779 176.094 0.256 0.000 1.055 11 V CA 1.767 64.087 62.300 0.034 0.000 1.049 11 V CB -0.526 31.120 31.823 -0.295 0.000 0.662 11 V HN 0.429 nan 8.190 nan 0.000 0.455 12 K N -0.000 120.552 120.400 0.254 0.000 2.025 12 K HA -0.181 4.141 4.320 0.003 0.000 0.207 12 K C 2.537 179.293 176.600 0.261 0.000 1.049 12 K CA 1.633 58.124 56.287 0.340 0.000 0.933 12 K CB -0.309 32.375 32.500 0.308 0.000 0.714 12 K HN 0.385 nan 8.250 nan 0.000 0.438 13 S N 0.401 116.224 115.700 0.206 0.000 2.370 13 S HA -0.153 4.319 4.470 0.003 0.000 0.226 13 S C 1.967 176.686 174.600 0.197 0.000 1.033 13 S CA 2.080 60.379 58.200 0.166 0.000 1.011 13 S CB -0.426 62.852 63.200 0.129 0.000 0.852 13 S HN 0.571 nan 8.310 nan 0.000 0.457 14 S N -0.813 115.068 115.700 0.302 0.000 2.423 14 S HA -0.119 4.352 4.470 0.003 0.000 0.231 14 S C 1.565 176.424 174.600 0.432 0.000 1.014 14 S CA 1.000 59.423 58.200 0.372 0.000 0.965 14 S CB -0.919 62.609 63.200 0.547 0.000 0.785 14 S HN 0.797 nan 8.310 nan 0.000 0.495 15 W N 2.521 124.023 121.300 0.338 0.000 2.418 15 W HA 0.133 4.794 4.660 0.002 0.000 0.292 15 W C 2.007 178.550 176.519 0.040 0.000 1.213 15 W CA 1.108 58.572 57.345 0.200 0.000 1.283 15 W CB -0.244 29.151 29.460 -0.109 0.000 1.119 15 W HN 0.361 nan 8.180 nan 0.000 0.542 16 E N -0.084 120.019 120.200 -0.161 0.000 2.077 16 E HA -0.235 4.117 4.350 0.003 0.000 0.193 16 E C 1.938 178.358 176.600 -0.299 0.000 0.989 16 E CA 1.614 57.791 56.400 -0.371 0.000 0.800 16 E CB -0.299 29.352 29.700 -0.082 0.000 0.746 16 E HN 0.419 nan 8.360 nan 0.000 0.452 17 E N 0.232 120.368 120.200 -0.106 0.000 2.085 17 E HA -0.212 4.139 4.350 0.003 0.000 0.194 17 E C 1.902 178.425 176.600 -0.127 0.000 0.994 17 E CA 0.955 57.306 56.400 -0.082 0.000 0.801 17 E CB -0.225 29.473 29.700 -0.003 0.000 0.743 17 E HN 0.215 nan 8.360 nan 0.000 0.453 18 F N 2.228 121.986 119.950 -0.319 0.000 2.126 18 F HA -0.215 4.314 4.527 0.002 0.000 0.299 18 F C 1.948 177.579 175.800 -0.281 0.000 1.096 18 F CA 1.577 59.352 58.000 -0.376 0.000 1.255 18 F CB -0.128 38.612 39.000 -0.434 0.000 0.997 18 F HN -0.085 nan 8.300 nan 0.000 0.479 19 N N 0.322 118.741 118.700 -0.468 0.000 2.459 19 N HA -0.021 4.720 4.740 0.003 0.000 0.181 19 N C 1.578 176.852 175.510 -0.393 0.000 1.046 19 N CA 0.871 53.620 53.050 -0.501 0.000 0.904 19 N CB -0.272 37.714 38.487 -0.837 0.000 0.964 19 N HN 0.374 nan 8.380 nan 0.000 0.444 20 A N -0.613 122.006 122.820 -0.336 0.000 2.168 20 A HA 0.029 4.351 4.320 0.003 0.000 0.215 20 A C 0.886 178.308 177.584 -0.271 0.000 1.152 20 A CA 0.678 52.567 52.037 -0.246 0.000 0.716 20 A CB -0.239 18.660 19.000 -0.169 0.000 0.794 20 A HN 0.425 nan 8.150 nan 0.000 0.465 21 N N 0.023 118.496 118.700 -0.380 0.000 2.697 21 N HA 0.232 4.974 4.740 0.003 0.000 0.253 21 N C 0.454 175.585 175.510 -0.632 0.000 1.604 21 N CA -0.374 52.366 53.050 -0.517 0.000 0.772 21 N CB 0.318 38.380 38.487 -0.708 0.000 1.267 21 N HN 0.018 nan 8.380 nan 0.000 0.510 22 I N 1.228 121.515 120.570 -0.471 0.000 2.113 22 I HA -0.158 4.014 4.170 0.003 0.000 0.242 22 I C -0.742 175.219 176.117 -0.259 0.000 1.064 22 I CA 1.651 62.717 61.300 -0.390 0.000 1.320 22 I CB -1.942 35.945 38.000 -0.188 0.000 1.028 22 I HN 0.390 nan 8.210 nan 0.000 0.406 23 P HA -0.146 nan 4.420 nan 0.000 0.218 23 P C 1.773 179.004 177.300 -0.115 0.000 1.149 23 P CA 1.506 64.534 63.100 -0.120 0.000 0.817 23 P CB -0.036 31.590 31.700 -0.123 0.000 0.785 24 K N -0.977 119.274 120.400 -0.250 0.000 2.005 24 K HA -0.132 4.190 4.320 0.003 0.000 0.206 24 K C 2.132 178.663 176.600 -0.115 0.000 1.044 24 K CA 1.080 57.233 56.287 -0.224 0.000 0.942 24 K CB -0.344 31.889 32.500 -0.445 0.000 0.727 24 K HN 0.102 nan 8.250 nan 0.000 0.439 25 H N 0.092 119.024 119.070 -0.231 0.000 2.423 25 H HA -0.072 4.485 4.556 0.003 0.000 0.297 25 H C 2.239 177.577 175.328 0.017 0.000 1.075 25 H CA 1.837 57.742 56.048 -0.239 0.000 1.342 25 H CB -0.524 28.757 29.762 -0.802 0.000 1.395 25 H HN 0.488 nan 8.280 nan 0.000 0.530 26 T N -1.816 112.817 114.554 0.132 0.000 2.896 26 T HA -0.164 4.187 4.350 0.003 0.000 0.263 26 T C 1.994 176.975 174.700 0.468 0.000 1.050 26 T CA 1.454 63.763 62.100 0.347 0.000 1.140 26 T CB -0.473 68.566 68.868 0.285 0.000 0.877 26 T HN 0.500 nan 8.240 nan 0.000 0.457 27 H N 1.048 120.255 119.070 0.228 0.000 2.395 27 H HA 0.190 4.748 4.556 0.002 0.000 0.299 27 H C 2.536 177.987 175.328 0.204 0.000 1.070 27 H CA 1.342 57.519 56.048 0.215 0.000 1.356 27 H CB -0.152 29.665 29.762 0.091 0.000 1.401 27 H HN 0.223 nan 8.280 nan 0.000 0.524 28 R N 0.086 120.721 120.500 0.224 0.000 2.073 28 R HA -0.132 4.209 4.340 0.003 0.000 0.234 28 R C 2.124 178.487 176.300 0.106 0.000 1.134 28 R CA 1.819 58.002 56.100 0.137 0.000 0.952 28 R CB -1.380 29.041 30.300 0.203 0.000 0.850 28 R HN 0.444 nan 8.270 nan 0.000 0.433 29 F N 0.058 120.057 119.950 0.082 0.000 2.091 29 F HA -0.169 4.359 4.527 0.002 0.000 0.299 29 F C 1.648 177.373 175.800 -0.124 0.000 1.103 29 F CA 1.669 59.700 58.000 0.052 0.000 1.228 29 F CB -0.670 38.439 39.000 0.182 0.000 0.984 29 F HN 0.062 nan 8.300 nan 0.000 0.477 30 F N 0.040 119.833 119.950 -0.262 0.000 2.293 30 F HA -0.194 4.335 4.527 0.003 0.000 0.300 30 F C 2.267 177.850 175.800 -0.362 0.000 1.086 30 F CA 0.566 58.331 58.000 -0.391 0.000 1.375 30 F CB -0.404 38.456 39.000 -0.232 0.000 1.045 30 F HN -0.001 nan 8.300 nan 0.000 0.516 31 I N -0.298 120.144 120.570 -0.214 0.000 2.286 31 I HA -0.217 3.955 4.170 0.003 0.000 0.245 31 I C 2.280 178.302 176.117 -0.158 0.000 1.104 31 I CA 1.368 62.553 61.300 -0.190 0.000 1.397 31 I CB -1.188 36.692 38.000 -0.200 0.000 1.072 31 I HN 0.176 nan 8.210 nan 0.000 0.417 32 L N -0.225 120.886 121.223 -0.188 0.000 2.141 32 L HA -0.143 4.199 4.340 0.003 0.000 0.209 32 L C 2.596 179.341 176.870 -0.208 0.000 1.094 32 L CA 0.552 55.297 54.840 -0.158 0.000 0.763 32 L CB -0.436 41.549 42.059 -0.122 0.000 0.908 32 L HN 0.012 nan 8.230 nan 0.000 0.437 33 V N -0.307 119.392 119.914 -0.358 0.000 2.261 33 V HA -0.292 3.829 4.120 0.003 0.000 0.246 33 V C 2.301 178.323 176.094 -0.121 0.000 1.047 33 V CA 1.465 63.585 62.300 -0.301 0.000 1.015 33 V CB -0.390 31.175 31.823 -0.430 0.000 0.642 33 V HN 0.270 nan 8.190 nan 0.000 0.446 34 L N -0.242 120.927 121.223 -0.089 0.000 2.275 34 L HA -0.068 4.273 4.340 0.003 0.000 0.215 34 L C 2.354 179.207 176.870 -0.028 0.000 1.119 34 L CA 1.480 56.304 54.840 -0.025 0.000 0.790 34 L CB -1.072 40.976 42.059 -0.018 0.000 0.919 34 L HN 0.439 nan 8.230 nan 0.000 0.443 35 E N -0.768 119.401 120.200 -0.050 0.000 2.112 35 E HA -0.114 4.238 4.350 0.003 0.000 0.190 35 E C 2.279 178.862 176.600 -0.028 0.000 0.979 35 E CA 0.826 57.204 56.400 -0.037 0.000 0.814 35 E CB 0.047 29.720 29.700 -0.046 0.000 0.762 35 E HN 0.451 nan 8.360 nan 0.000 0.460 36 I N 0.554 121.102 120.570 -0.037 0.000 2.333 36 I HA -0.091 4.081 4.170 0.003 0.000 0.246 36 I C 0.958 177.073 176.117 -0.003 0.000 1.106 36 I CA 0.499 61.785 61.300 -0.024 0.000 1.411 36 I CB 0.289 38.268 38.000 -0.035 0.000 1.082 36 I HN -0.079 nan 8.210 nan 0.000 0.420 37 A N 0.445 123.271 122.820 0.009 0.000 2.876 37 A HA 0.440 4.761 4.320 0.003 0.000 0.309 37 A C -2.041 175.574 177.584 0.053 0.000 1.168 37 A CA -0.921 51.140 52.037 0.040 0.000 0.762 37 A CB 0.067 19.112 19.000 0.075 0.000 1.262 37 A HN -0.082 nan 8.150 nan 0.000 0.435 38 P HA -0.168 nan 4.420 nan 0.000 0.218 38 P C 1.609 178.941 177.300 0.054 0.000 1.148 38 P CA 1.886 65.009 63.100 0.038 0.000 0.822 38 P CB 0.221 31.935 31.700 0.024 0.000 0.784 39 A N 0.320 123.177 122.820 0.062 0.000 2.070 39 A HA -0.030 4.292 4.320 0.003 0.000 0.220 39 A C 2.295 179.936 177.584 0.095 0.000 1.159 39 A CA 1.594 53.672 52.037 0.069 0.000 0.656 39 A CB -1.374 17.667 19.000 0.069 0.000 0.800 39 A HN 0.217 nan 8.150 nan 0.000 0.453 40 A N 0.023 122.922 122.820 0.131 0.000 2.125 40 A HA -0.137 4.184 4.320 0.003 0.000 0.219 40 A C 2.004 179.707 177.584 0.198 0.000 1.156 40 A CA 1.732 53.872 52.037 0.172 0.000 0.671 40 A CB -0.451 18.688 19.000 0.230 0.000 0.794 40 A HN 0.611 nan 8.150 nan 0.000 0.459 41 K N 0.249 120.733 120.400 0.141 0.000 2.103 41 K HA -0.229 4.093 4.320 0.003 0.000 0.207 41 K C 0.975 177.622 176.600 0.077 0.000 1.048 41 K CA 1.950 58.311 56.287 0.123 0.000 0.930 41 K CB -0.301 32.232 32.500 0.055 0.000 0.716 41 K HN 0.474 nan 8.250 nan 0.000 0.444 42 D N 0.680 121.099 120.400 0.031 0.000 2.309 42 D HA -0.109 4.533 4.640 0.003 0.000 0.212 42 D C 1.566 177.820 176.300 -0.076 0.000 0.968 42 D CA 0.719 54.707 54.000 -0.020 0.000 0.882 42 D CB 0.087 40.879 40.800 -0.014 0.000 0.918 42 D HN 0.244 nan 8.370 nan 0.000 0.503 43 L N -0.630 120.522 121.223 -0.119 0.000 2.217 43 L HA 0.015 4.356 4.340 0.003 0.000 0.211 43 L C 0.178 176.780 176.870 -0.447 0.000 1.107 43 L CA 0.378 55.018 54.840 -0.334 0.000 0.783 43 L CB -0.136 41.549 42.059 -0.623 0.000 0.919 43 L HN -0.016 nan 8.230 nan 0.000 0.442 44 F N -0.253 119.478 119.950 -0.365 0.000 2.404 44 F HA 0.127 4.656 4.527 0.002 0.000 0.354 44 F C 1.616 177.030 175.800 -0.643 0.000 1.122 44 F CA -0.476 57.106 58.000 -0.696 0.000 1.080 44 F CB 1.360 39.761 39.000 -0.999 0.000 1.131 44 F HN -0.113 nan 8.300 nan 0.000 0.471 45 S N 2.895 118.350 115.700 -0.407 0.000 2.383 45 S HA -0.285 4.186 4.470 0.003 0.000 0.229 45 S C 1.618 176.163 174.600 -0.091 0.000 1.030 45 S CA 1.421 59.519 58.200 -0.170 0.000 1.002 45 S CB -0.984 62.175 63.200 -0.069 0.000 0.829 45 S HN 0.673 nan 8.310 nan 0.000 0.467 46 F N 0.343 120.286 119.950 -0.011 0.000 2.811 46 F HA 0.495 5.023 4.527 0.002 0.000 0.301 46 F C 1.483 177.249 175.800 -0.057 0.000 1.151 46 F CA -0.294 57.683 58.000 -0.038 0.000 1.412 46 F CB -0.376 38.587 39.000 -0.062 0.000 1.113 46 F HN 0.087 nan 8.300 nan 0.000 0.579 47 L N 0.092 121.239 121.223 -0.126 0.000 2.470 47 L HA 0.199 4.541 4.340 0.003 0.000 0.219 47 L C 0.723 177.574 176.870 -0.031 0.000 1.071 47 L CA -0.085 54.724 54.840 -0.052 0.000 0.850 47 L CB -0.188 41.805 42.059 -0.111 0.000 1.040 47 L HN -0.128 nan 8.230 nan 0.000 0.475 48 K N 1.470 121.839 120.400 -0.051 0.000 2.430 48 K HA 0.215 4.537 4.320 0.003 0.000 0.280 48 K C 0.959 177.553 176.600 -0.010 0.000 1.063 48 K CA 0.793 57.061 56.287 -0.031 0.000 1.071 48 K CB 0.294 32.769 32.500 -0.042 0.000 0.899 48 K HN 0.303 nan 8.250 nan 0.000 0.473 49 G N 2.009 110.806 108.800 -0.004 0.000 2.254 49 G HA2 -0.295 3.667 3.960 0.003 0.000 0.225 49 G HA3 -0.295 3.667 3.960 0.003 0.000 0.225 49 G C 0.404 175.308 174.900 0.007 0.000 1.003 49 G CA 0.151 45.252 45.100 0.002 0.000 0.622 49 G HN 0.711 nan 8.290 nan 0.000 0.507 50 T N -1.262 113.298 114.554 0.010 0.000 2.828 50 T HA 0.646 4.997 4.350 0.003 0.000 0.290 50 T C 1.254 175.961 174.700 0.013 0.000 1.019 50 T CA 1.010 63.119 62.100 0.015 0.000 1.031 50 T CB 1.849 70.732 68.868 0.024 0.000 1.001 50 T HN 0.710 nan 8.240 nan 0.000 0.531 51 S N 0.244 115.953 115.700 0.015 0.000 2.475 51 S HA 0.186 4.657 4.470 0.003 0.000 0.224 51 S C 0.437 175.049 174.600 0.019 0.000 1.042 51 S CA -0.096 58.112 58.200 0.014 0.000 0.935 51 S CB -0.231 62.977 63.200 0.013 0.000 0.801 51 S HN 0.789 nan 8.310 nan 0.000 0.509 52 E N 0.746 120.962 120.200 0.026 0.000 2.235 52 E HA 0.398 4.750 4.350 0.003 0.000 0.265 52 E C -1.131 175.498 176.600 0.048 0.000 0.940 52 E CA -0.805 55.618 56.400 0.039 0.000 0.819 52 E CB 2.071 31.802 29.700 0.050 0.000 1.206 52 E HN 0.004 nan 8.360 nan 0.000 0.409 53 V N 4.163 124.113 119.914 0.060 0.000 2.425 53 V HA 0.045 4.167 4.120 0.003 0.000 0.276 53 V C -1.927 174.262 176.094 0.158 0.000 1.017 53 V CA -1.108 61.234 62.300 0.071 0.000 1.062 53 V CB -0.556 31.255 31.823 -0.020 0.000 0.997 53 V HN 0.548 nan 8.190 nan 0.000 0.476 54 P HA 0.057 nan 4.420 nan 0.000 0.265 54 P C 0.152 177.522 177.300 0.116 0.000 1.187 54 P CA 0.149 63.295 63.100 0.076 0.000 0.766 54 P CB 0.644 32.367 31.700 0.039 0.000 0.820 55 Q N 1.255 121.063 119.800 0.013 0.000 2.391 55 Q HA 0.073 4.415 4.340 0.003 0.000 0.211 55 Q C 0.060 176.013 176.000 -0.079 0.000 0.908 55 Q CA 0.728 56.468 55.803 -0.105 0.000 0.920 55 Q CB 0.051 28.617 28.738 -0.286 0.000 1.056 55 Q HN 0.544 nan 8.270 nan 0.000 0.523 56 N N 1.324 119.990 118.700 -0.057 0.000 2.644 56 N HA 0.093 4.835 4.740 0.003 0.000 0.313 56 N C -1.346 174.133 175.510 -0.051 0.000 1.863 56 N CA -0.145 52.871 53.050 -0.058 0.000 0.918 56 N CB 0.591 39.044 38.487 -0.058 0.000 1.320 56 N HN 0.042 nan 8.380 nan 0.000 0.490 57 N N 1.217 119.879 118.700 -0.063 0.000 2.424 57 N HA 0.250 4.991 4.740 0.003 0.000 0.271 57 N C -2.027 173.413 175.510 -0.116 0.000 0.985 57 N CA -1.922 51.077 53.050 -0.084 0.000 0.921 57 N CB 1.914 40.343 38.487 -0.097 0.000 1.149 57 N HN 0.015 nan 8.380 nan 0.000 0.492 58 P HA 0.008 nan 4.420 nan 0.000 0.225 58 P C 0.739 177.985 177.300 -0.090 0.000 1.156 58 P CA 0.890 63.951 63.100 -0.064 0.000 0.787 58 P CB 0.710 32.392 31.700 -0.030 0.000 0.802 59 E N -0.161 119.952 120.200 -0.146 0.000 2.046 59 E HA -0.108 4.243 4.350 0.003 0.000 0.190 59 E C 2.010 178.323 176.600 -0.478 0.000 0.982 59 E CA 0.601 56.889 56.400 -0.186 0.000 0.800 59 E CB -0.569 29.072 29.700 -0.098 0.000 0.756 59 E HN 0.161 nan 8.360 nan 0.000 0.449 60 L N 1.115 121.838 121.223 -0.833 0.000 2.042 60 L HA -0.277 4.065 4.340 0.003 0.000 0.210 60 L C 2.356 179.131 176.870 -0.157 0.000 1.076 60 L CA 1.516 55.753 54.840 -1.004 0.000 0.749 60 L CB -0.072 41.484 42.059 -0.837 0.000 0.893 60 L HN 0.142 nan 8.230 nan 0.000 0.432 61 Q N -0.528 119.224 119.800 -0.079 0.000 2.079 61 Q HA -0.176 4.165 4.340 0.003 0.000 0.200 61 Q C 2.279 178.341 176.000 0.103 0.000 0.974 61 Q CA 1.586 57.422 55.803 0.056 0.000 0.840 61 Q CB -0.242 28.501 28.738 0.008 0.000 0.898 61 Q HN 0.724 nan 8.270 nan 0.000 0.430 62 A N 0.040 122.901 122.820 0.068 0.000 1.929 62 A HA -0.203 4.119 4.320 0.003 0.000 0.216 62 A C 1.707 179.385 177.584 0.157 0.000 1.176 62 A CA 1.574 53.674 52.037 0.105 0.000 0.628 62 A CB -0.665 18.382 19.000 0.079 0.000 0.816 62 A HN 0.468 nan 8.150 nan 0.000 0.444 63 H N 0.258 119.393 119.070 0.109 0.000 2.253 63 H HA -0.050 4.507 4.556 0.002 0.000 0.296 63 H C 2.167 177.679 175.328 0.308 0.000 1.074 63 H CA 2.485 58.670 56.048 0.227 0.000 1.263 63 H CB -0.306 29.619 29.762 0.272 0.000 1.363 63 H HN 0.354 nan 8.280 nan 0.000 0.489 64 A N 0.143 123.169 122.820 0.343 0.000 1.972 64 A HA -0.078 4.243 4.320 0.003 0.000 0.219 64 A C 2.664 180.424 177.584 0.294 0.000 1.169 64 A CA 1.464 53.682 52.037 0.303 0.000 0.635 64 A CB -1.461 17.829 19.000 0.483 0.000 0.810 64 A HN 0.679 nan 8.150 nan 0.000 0.446 65 G N -0.084 108.894 108.800 0.296 0.000 2.440 65 G HA2 -0.264 3.697 3.960 0.003 0.000 0.218 65 G HA3 -0.264 3.697 3.960 0.003 0.000 0.218 65 G C 1.664 176.764 174.900 0.333 0.000 1.154 65 G CA 1.176 46.494 45.100 0.364 0.000 0.767 65 G HN 0.602 nan 8.290 nan 0.000 0.552 66 K N -0.039 120.478 120.400 0.196 0.000 2.148 66 K HA 0.047 4.368 4.320 0.003 0.000 0.204 66 K C 2.549 179.221 176.600 0.119 0.000 1.050 66 K CA 0.774 57.151 56.287 0.150 0.000 0.942 66 K CB -0.167 32.382 32.500 0.082 0.000 0.724 66 K HN 0.222 nan 8.250 nan 0.000 0.446 67 V N 0.837 120.793 119.914 0.070 0.000 2.255 67 V HA -0.251 3.871 4.120 0.003 0.000 0.247 67 V C 1.941 178.002 176.094 -0.055 0.000 1.051 67 V CA 1.826 64.113 62.300 -0.022 0.000 1.018 67 V CB -0.546 31.191 31.823 -0.144 0.000 0.641 67 V HN 0.179 nan 8.190 nan 0.000 0.445 68 F N 0.131 120.007 119.950 -0.122 0.000 2.259 68 F HA -0.072 4.457 4.527 0.002 0.000 0.298 68 F C 2.441 178.312 175.800 0.119 0.000 1.088 68 F CA 1.714 59.652 58.000 -0.103 0.000 1.358 68 F CB -0.265 38.391 39.000 -0.573 0.000 1.040 68 F HN 0.002 nan 8.300 nan 0.000 0.505 69 K N 0.731 121.370 120.400 0.397 0.000 2.063 69 K HA -0.177 4.144 4.320 0.003 0.000 0.208 69 K C 1.969 178.548 176.600 -0.035 0.000 1.048 69 K CA 1.289 57.678 56.287 0.170 0.000 0.928 69 K CB -0.291 32.373 32.500 0.272 0.000 0.713 69 K HN 0.286 nan 8.250 nan 0.000 0.442 70 L N 0.441 121.671 121.223 0.011 0.000 2.093 70 L HA -0.159 4.183 4.340 0.003 0.000 0.208 70 L C 2.291 179.090 176.870 -0.118 0.000 1.085 70 L CA 0.615 55.418 54.840 -0.063 0.000 0.755 70 L CB -0.289 41.752 42.059 -0.030 0.000 0.904 70 L HN 0.018 nan 8.230 nan 0.000 0.435 71 V N -0.710 119.168 119.914 -0.061 0.000 2.343 71 V HA -0.347 3.775 4.120 0.003 0.000 0.247 71 V C 2.218 178.170 176.094 -0.235 0.000 1.051 71 V CA 2.052 64.316 62.300 -0.059 0.000 1.036 71 V CB -0.811 31.100 31.823 0.147 0.000 0.654 71 V HN 0.470 nan 8.190 nan 0.000 0.451 72 Y N 1.327 121.391 120.300 -0.393 0.000 2.181 72 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 72 Y C 2.518 178.120 175.900 -0.497 0.000 1.146 72 Y CA 2.035 59.775 58.100 -0.599 0.000 1.164 72 Y CB -0.133 37.809 38.460 -0.864 0.000 0.982 72 Y HN 0.295 nan 8.280 nan 0.000 0.515 73 E N 0.388 120.054 120.200 -0.890 0.000 2.204 73 E HA -0.168 4.184 4.350 0.003 0.000 0.194 73 E C 2.290 178.548 176.600 -0.570 0.000 0.989 73 E CA 0.650 56.529 56.400 -0.869 0.000 0.824 73 E CB -0.193 29.216 29.700 -0.484 0.000 0.756 73 E HN 0.651 nan 8.360 nan 0.000 0.477 74 A N 1.527 124.090 122.820 -0.429 0.000 1.902 74 A HA -0.106 4.215 4.320 0.003 0.000 0.217 74 A C 2.408 179.796 177.584 -0.326 0.000 1.181 74 A CA 1.563 53.409 52.037 -0.318 0.000 0.623 74 A CB -0.567 18.289 19.000 -0.240 0.000 0.818 74 A HN 0.295 nan 8.150 nan 0.000 0.443 75 A N -0.121 122.465 122.820 -0.390 0.000 1.902 75 A HA -0.076 4.246 4.320 0.003 0.000 0.217 75 A C 1.964 179.371 177.584 -0.295 0.000 1.181 75 A CA 1.731 53.566 52.037 -0.337 0.000 0.623 75 A CB -0.452 18.303 19.000 -0.409 0.000 0.818 75 A HN 0.409 nan 8.150 nan 0.000 0.443 76 I N -0.345 119.991 120.570 -0.390 0.000 2.353 76 I HA -0.182 3.990 4.170 0.003 0.000 0.248 76 I C 2.531 178.508 176.117 -0.232 0.000 1.119 76 I CA 1.576 62.699 61.300 -0.296 0.000 1.417 76 I CB -1.507 36.250 38.000 -0.404 0.000 1.078 76 I HN 0.543 nan 8.210 nan 0.000 0.421 77 Q N 0.795 120.434 119.800 -0.269 0.000 2.170 77 Q HA -0.160 4.181 4.340 0.003 0.000 0.203 77 Q C 2.360 178.267 176.000 -0.155 0.000 0.976 77 Q CA 1.254 56.939 55.803 -0.196 0.000 0.858 77 Q CB 0.037 28.654 28.738 -0.202 0.000 0.907 77 Q HN 0.457 nan 8.270 nan 0.000 0.433 78 L N 0.466 121.591 121.223 -0.163 0.000 2.141 78 L HA -0.151 4.190 4.340 0.003 0.000 0.209 78 L C 2.622 179.431 176.870 -0.101 0.000 1.094 78 L CA 1.114 55.880 54.840 -0.124 0.000 0.763 78 L CB -0.371 41.613 42.059 -0.124 0.000 0.908 78 L HN 0.326 nan 8.230 nan 0.000 0.437 79 E N 0.072 120.207 120.200 -0.108 0.000 2.112 79 E HA -0.134 4.218 4.350 0.003 0.000 0.190 79 E C 2.189 178.747 176.600 -0.069 0.000 0.979 79 E CA 1.096 57.448 56.400 -0.081 0.000 0.814 79 E CB 0.262 29.913 29.700 -0.082 0.000 0.762 79 E HN 0.279 nan 8.360 nan 0.000 0.460 80 V N 0.912 120.778 119.914 -0.080 0.000 2.283 80 V HA -0.207 3.915 4.120 0.003 0.000 0.243 80 V C 2.701 178.759 176.094 -0.060 0.000 1.039 80 V CA 2.383 64.643 62.300 -0.065 0.000 1.016 80 V CB -0.653 31.126 31.823 -0.074 0.000 0.650 80 V HN 0.504 nan 8.190 nan 0.000 0.449 81 T N -3.584 110.927 114.554 -0.070 0.000 3.039 81 T HA 0.330 4.681 4.350 0.003 0.000 0.250 81 T C 1.581 176.245 174.700 -0.059 0.000 1.052 81 T CA 1.315 63.377 62.100 -0.063 0.000 1.125 81 T CB 0.892 69.718 68.868 -0.071 0.000 0.908 81 T HN 1.002 nan 8.240 nan 0.000 0.473 82 G N 0.785 109.546 108.800 -0.065 0.000 2.194 82 G HA2 -0.142 3.820 3.960 0.003 0.000 0.236 82 G HA3 -0.142 3.820 3.960 0.003 0.000 0.236 82 G C 0.191 175.052 174.900 -0.065 0.000 0.987 82 G CA 0.361 45.425 45.100 -0.060 0.000 0.635 82 G HN 1.632 nan 8.290 nan 0.000 0.520 83 V N -2.650 117.219 119.914 -0.075 0.000 3.167 83 V HA 0.919 5.040 4.120 0.003 0.000 0.310 83 V C 0.007 176.041 176.094 -0.099 0.000 1.207 83 V CA -1.065 61.188 62.300 -0.079 0.000 1.059 83 V CB 2.159 33.940 31.823 -0.070 0.000 1.079 83 V HN 0.644 nan 8.190 nan 0.000 0.446 84 V N 1.793 121.647 119.914 -0.101 0.000 2.350 84 V HA 0.383 4.505 4.120 0.003 0.000 0.276 84 V C 0.132 176.168 176.094 -0.098 0.000 1.028 84 V CA -0.507 61.725 62.300 -0.114 0.000 0.860 84 V CB 1.193 32.942 31.823 -0.124 0.000 0.990 84 V HN 0.723 nan 8.190 nan 0.000 0.453 85 V N 4.681 124.538 119.914 -0.095 0.000 2.439 85 V HA 0.107 4.228 4.120 0.003 0.000 0.271 85 V C 0.843 176.895 176.094 -0.070 0.000 1.040 85 V CA -0.022 62.232 62.300 -0.078 0.000 1.002 85 V CB 0.844 32.623 31.823 -0.073 0.000 1.000 85 V HN 0.948 nan 8.190 nan 0.000 0.477 86 T N 5.674 120.191 114.554 -0.060 0.000 2.738 86 T HA 0.267 4.618 4.350 0.003 0.000 0.293 86 T C 0.025 174.702 174.700 -0.038 0.000 0.913 86 T CA -0.451 61.619 62.100 -0.050 0.000 1.103 86 T CB 0.188 69.028 68.868 -0.046 0.000 0.880 86 T HN 0.912 nan 8.240 nan 0.000 0.526 87 D N 2.306 122.687 120.400 -0.033 0.000 2.616 87 D HA 0.507 5.148 4.640 0.003 0.000 0.260 87 D C 1.420 177.715 176.300 -0.009 0.000 1.158 87 D CA -0.865 53.122 54.000 -0.022 0.000 1.085 87 D CB 0.566 41.351 40.800 -0.025 0.000 1.222 87 D HN 0.305 nan 8.370 nan 0.000 0.626 88 A N -0.276 122.542 122.820 -0.003 0.000 1.948 88 A HA -0.163 4.158 4.320 0.003 0.000 0.220 88 A C 2.082 179.675 177.584 0.015 0.000 1.177 88 A CA 2.510 54.551 52.037 0.006 0.000 0.636 88 A CB -1.347 17.658 19.000 0.008 0.000 0.815 88 A HN 0.665 nan 8.150 nan 0.000 0.449 89 T N 0.348 114.910 114.554 0.014 0.000 2.746 89 T HA -0.064 4.287 4.350 0.003 0.000 0.267 89 T C 1.764 176.484 174.700 0.034 0.000 1.039 89 T CA 1.450 63.565 62.100 0.025 0.000 1.142 89 T CB -0.341 68.538 68.868 0.018 0.000 0.866 89 T HN 0.403 nan 8.240 nan 0.000 0.444 90 L N 0.480 121.714 121.223 0.018 0.000 2.141 90 L HA -0.046 4.295 4.340 0.003 0.000 0.209 90 L C 2.681 179.574 176.870 0.038 0.000 1.094 90 L CA 1.100 55.954 54.840 0.023 0.000 0.763 90 L CB -0.485 41.567 42.059 -0.012 0.000 0.908 90 L HN 0.202 nan 8.230 nan 0.000 0.437 91 K N 0.216 120.631 120.400 0.025 0.000 2.057 91 K HA -0.205 4.117 4.320 0.003 0.000 0.207 91 K C 1.793 178.421 176.600 0.047 0.000 1.049 91 K CA 1.727 58.032 56.287 0.029 0.000 0.931 91 K CB -0.421 32.089 32.500 0.017 0.000 0.714 91 K HN 0.220 nan 8.250 nan 0.000 0.440 92 N N 1.374 120.101 118.700 0.045 0.000 2.309 92 N HA -0.094 4.647 4.740 0.003 0.000 0.182 92 N C 1.721 177.272 175.510 0.068 0.000 1.018 92 N CA 0.578 53.657 53.050 0.048 0.000 0.876 92 N CB -0.051 38.461 38.487 0.040 0.000 0.972 92 N HN 0.091 nan 8.380 nan 0.000 0.434 93 L N -0.643 120.640 121.223 0.100 0.000 2.083 93 L HA -0.035 4.307 4.340 0.003 0.000 0.209 93 L C 2.317 179.364 176.870 0.295 0.000 1.083 93 L CA 1.283 56.230 54.840 0.179 0.000 0.752 93 L CB -0.876 41.321 42.059 0.230 0.000 0.899 93 L HN 0.354 nan 8.230 nan 0.000 0.433 94 G N -1.293 107.632 108.800 0.208 0.000 2.422 94 G HA2 -0.310 3.651 3.960 0.003 0.000 0.218 94 G HA3 -0.310 3.651 3.960 0.003 0.000 0.218 94 G C 1.803 176.802 174.900 0.165 0.000 1.146 94 G CA 1.049 46.272 45.100 0.205 0.000 0.769 94 G HN 0.390 nan 8.290 nan 0.000 0.547 95 S N -0.381 115.378 115.700 0.098 0.000 2.368 95 S HA -0.114 4.357 4.470 0.003 0.000 0.224 95 S C 2.472 177.088 174.600 0.026 0.000 1.029 95 S CA 1.639 59.871 58.200 0.054 0.000 0.988 95 S CB -0.411 62.810 63.200 0.035 0.000 0.838 95 S HN 0.346 nan 8.310 nan 0.000 0.462 96 V N 1.312 121.223 119.914 -0.005 0.000 2.515 96 V HA -0.123 3.999 4.120 0.003 0.000 0.250 96 V C 1.915 177.932 176.094 -0.129 0.000 1.058 96 V CA 2.561 64.815 62.300 -0.076 0.000 1.064 96 V CB -0.909 30.854 31.823 -0.100 0.000 0.675 96 V HN 0.689 nan 8.190 nan 0.000 0.461 97 H N -0.549 118.549 119.070 0.047 0.000 2.357 97 H HA -0.052 4.506 4.556 0.003 0.000 0.301 97 H C 2.292 177.629 175.328 0.015 0.000 1.082 97 H CA 2.024 58.091 56.048 0.031 0.000 1.342 97 H CB -0.247 29.573 29.762 0.098 0.000 1.389 97 H HN 0.377 nan 8.280 nan 0.000 0.511 98 V N -0.014 119.975 119.914 0.125 0.000 2.343 98 V HA -0.260 3.862 4.120 0.003 0.000 0.247 98 V C 2.221 178.329 176.094 0.024 0.000 1.051 98 V CA 1.999 64.347 62.300 0.079 0.000 1.036 98 V CB -0.502 31.365 31.823 0.073 0.000 0.654 98 V HN 0.423 nan 8.190 nan 0.000 0.451 99 S N -0.416 115.285 115.700 0.000 0.000 2.402 99 S HA -0.181 4.291 4.470 0.003 0.000 0.233 99 S C 1.792 176.363 174.600 -0.048 0.000 1.030 99 S CA 1.194 59.381 58.200 -0.023 0.000 1.003 99 S CB -0.227 62.956 63.200 -0.028 0.000 0.813 99 S HN 0.464 nan 8.310 nan 0.000 0.477 100 K N 0.270 120.625 120.400 -0.075 0.000 2.404 100 K HA 0.231 4.552 4.320 0.003 0.000 0.194 100 K C 1.162 177.689 176.600 -0.121 0.000 1.023 100 K CA 0.546 56.756 56.287 -0.129 0.000 1.094 100 K CB 0.035 32.408 32.500 -0.211 0.000 0.841 100 K HN 0.441 nan 8.250 nan 0.000 0.523 101 G N 1.204 109.970 108.800 -0.057 0.000 2.142 101 G HA2 -0.215 3.746 3.960 0.003 0.000 0.225 101 G HA3 -0.215 3.746 3.960 0.003 0.000 0.225 101 G C -0.002 174.905 174.900 0.013 0.000 1.015 101 G CA 0.051 45.139 45.100 -0.020 0.000 0.716 101 G HN 0.086 nan 8.290 nan 0.000 0.508 102 V N 0.320 120.241 119.914 0.012 0.000 2.546 102 V HA 0.779 4.900 4.120 0.003 0.000 0.284 102 V C 0.799 177.076 176.094 0.306 0.000 1.050 102 V CA 0.278 62.618 62.300 0.068 0.000 0.981 102 V CB 1.353 33.204 31.823 0.047 0.000 0.990 102 V HN 1.214 nan 8.190 nan 0.000 0.474 103 A N 2.716 125.902 122.820 0.611 0.000 2.387 103 A HA 0.628 4.950 4.320 0.003 0.000 0.298 103 A C 0.578 178.391 177.584 0.382 0.000 1.165 103 A CA -0.507 51.737 52.037 0.345 0.000 0.814 103 A CB 0.963 20.048 19.000 0.143 0.000 1.357 103 A HN 0.699 nan 8.150 nan 0.000 0.443 104 D N 0.457 121.032 120.400 0.291 0.000 2.182 104 D HA -0.072 4.570 4.640 0.003 0.000 0.201 104 D C 1.801 178.304 176.300 0.338 0.000 0.986 104 D CA 2.013 56.212 54.000 0.332 0.000 0.847 104 D CB -0.132 40.733 40.800 0.108 0.000 0.942 104 D HN 0.594 nan 8.370 nan 0.000 0.467 105 A N -0.604 122.304 122.820 0.147 0.000 2.235 105 A HA -0.062 4.260 4.320 0.003 0.000 0.208 105 A C 1.373 178.991 177.584 0.056 0.000 1.172 105 A CA 0.613 52.690 52.037 0.066 0.000 0.786 105 A CB -0.646 18.325 19.000 -0.048 0.000 0.804 105 A HN 0.315 nan 8.150 nan 0.000 0.479 106 H N -2.124 117.029 119.070 0.138 0.000 2.470 106 H HA 0.051 4.608 4.556 0.003 0.000 0.289 106 H C 1.327 176.657 175.328 0.003 0.000 1.033 106 H CA 1.371 57.439 56.048 0.032 0.000 1.331 106 H CB -0.093 29.633 29.762 -0.059 0.000 1.414 106 H HN 0.556 nan 8.280 nan 0.000 0.545 107 F N 0.586 120.648 119.950 0.187 0.000 2.161 107 F HA -0.095 4.433 4.527 0.002 0.000 0.300 107 F C -0.593 175.326 175.800 0.198 0.000 1.089 107 F CA 0.706 58.836 58.000 0.217 0.000 1.282 107 F CB -1.396 37.727 39.000 0.205 0.000 1.010 107 F HN 0.187 nan 8.300 nan 0.000 0.485 108 P HA -0.064 nan 4.420 nan 0.000 0.225 108 P C 1.917 179.247 177.300 0.050 0.000 1.156 108 P CA 0.896 64.074 63.100 0.130 0.000 0.787 108 P CB 0.048 31.808 31.700 0.100 0.000 0.802 109 V N -0.251 119.701 119.914 0.063 0.000 2.244 109 V HA -0.193 3.929 4.120 0.003 0.000 0.244 109 V C 2.439 178.518 176.094 -0.025 0.000 1.042 109 V CA 1.840 64.151 62.300 0.020 0.000 1.006 109 V CB -1.193 30.664 31.823 0.057 0.000 0.641 109 V HN -0.051 nan 8.190 nan 0.000 0.446 110 V N -0.029 119.886 119.914 0.000 0.000 2.490 110 V HA -0.273 3.849 4.120 0.003 0.000 0.250 110 V C 2.388 178.383 176.094 -0.165 0.000 1.061 110 V CA 2.235 64.544 62.300 0.015 0.000 1.064 110 V CB -0.721 31.173 31.823 0.118 0.000 0.670 110 V HN 0.563 nan 8.190 nan 0.000 0.461 111 K N -0.025 120.129 120.400 -0.410 0.000 2.026 111 K HA -0.199 4.123 4.320 0.003 0.000 0.208 111 K C 2.179 178.556 176.600 -0.372 0.000 1.048 111 K CA 1.520 57.292 56.287 -0.857 0.000 0.929 111 K CB -0.059 32.052 32.500 -0.648 0.000 0.713 111 K HN 0.392 nan 8.250 nan 0.000 0.439 112 E N 0.278 120.366 120.200 -0.186 0.000 2.106 112 E HA -0.149 4.203 4.350 0.003 0.000 0.192 112 E C 1.927 178.477 176.600 -0.083 0.000 0.984 112 E CA 1.103 57.441 56.400 -0.103 0.000 0.806 112 E CB -0.192 29.473 29.700 -0.059 0.000 0.750 112 E HN 0.434 nan 8.360 nan 0.000 0.458 113 A N 1.152 123.926 122.820 -0.077 0.000 1.930 113 A HA -0.106 4.216 4.320 0.003 0.000 0.217 113 A C 2.294 179.946 177.584 0.112 0.000 1.175 113 A CA 0.894 52.915 52.037 -0.026 0.000 0.627 113 A CB -0.505 18.394 19.000 -0.168 0.000 0.815 113 A HN 0.151 nan 8.150 nan 0.000 0.443 114 I N -0.567 120.027 120.570 0.041 0.000 2.353 114 I HA -0.187 3.984 4.170 0.003 0.000 0.248 114 I C 2.262 178.333 176.117 -0.078 0.000 1.119 114 I CA 0.864 62.146 61.300 -0.030 0.000 1.417 114 I CB -0.232 37.574 38.000 -0.323 0.000 1.078 114 I HN 0.280 nan 8.210 nan 0.000 0.421 115 L N 0.400 121.563 121.223 -0.099 0.000 2.109 115 L HA -0.170 4.171 4.340 0.003 0.000 0.207 115 L C 2.446 179.286 176.870 -0.051 0.000 1.086 115 L CA 1.385 56.191 54.840 -0.057 0.000 0.760 115 L CB -0.434 41.631 42.059 0.009 0.000 0.910 115 L HN 0.158 nan 8.230 nan 0.000 0.437 116 K N -0.767 119.607 120.400 -0.044 0.000 2.116 116 K HA -0.059 4.263 4.320 0.003 0.000 0.203 116 K C 2.080 178.660 176.600 -0.032 0.000 1.052 116 K CA 1.392 57.647 56.287 -0.053 0.000 0.952 116 K CB -0.144 32.329 32.500 -0.045 0.000 0.729 116 K HN 0.215 nan 8.250 nan 0.000 0.446 117 T N 1.995 116.572 114.554 0.037 0.000 2.652 117 T HA -0.113 4.239 4.350 0.003 0.000 0.267 117 T C 1.749 176.416 174.700 -0.056 0.000 1.039 117 T CA 1.031 63.179 62.100 0.079 0.000 1.153 117 T CB -0.064 69.000 68.868 0.326 0.000 0.863 117 T HN 0.049 nan 8.240 nan 0.000 0.428 118 I N 1.179 121.666 120.570 -0.139 0.000 2.546 118 I HA -0.018 4.153 4.170 0.003 0.000 0.255 118 I C 2.310 178.365 176.117 -0.104 0.000 1.163 118 I CA 1.160 62.299 61.300 -0.267 0.000 1.457 118 I CB -0.842 36.778 38.000 -0.634 0.000 1.092 118 I HN 0.281 nan 8.210 nan 0.000 0.434 119 K N 1.185 121.535 120.400 -0.083 0.000 2.155 119 K HA -0.137 4.185 4.320 0.003 0.000 0.203 119 K C 1.781 178.302 176.600 -0.132 0.000 1.052 119 K CA 1.007 57.210 56.287 -0.140 0.000 0.948 119 K CB 0.225 32.495 32.500 -0.384 0.000 0.728 119 K HN 0.333 nan 8.250 nan 0.000 0.448 120 E N 0.049 120.186 120.200 -0.104 0.000 2.072 120 E HA -0.117 4.235 4.350 0.003 0.000 0.190 120 E C 1.969 178.527 176.600 -0.070 0.000 0.982 120 E CA 0.989 57.344 56.400 -0.074 0.000 0.803 120 E CB 0.143 29.821 29.700 -0.036 0.000 0.755 120 E HN 0.050 nan 8.360 nan 0.000 0.453 121 V N 1.472 121.306 119.914 -0.134 0.000 2.295 121 V HA -0.207 3.915 4.120 0.003 0.000 0.246 121 V C 2.421 178.488 176.094 -0.045 0.000 1.049 121 V CA 1.904 64.090 62.300 -0.190 0.000 1.024 121 V CB -0.316 31.298 31.823 -0.348 0.000 0.648 121 V HN 0.297 nan 8.190 nan 0.000 0.447 122 V N -2.302 117.626 119.914 0.023 0.000 3.590 122 V HA 0.505 4.627 4.120 0.003 0.000 0.265 122 V C 1.519 177.679 176.094 0.110 0.000 1.239 122 V CA 0.641 63.000 62.300 0.097 0.000 1.117 122 V CB -0.754 31.175 31.823 0.177 0.000 0.818 122 V HN 0.601 nan 8.190 nan 0.000 0.451 123 G N 1.472 110.317 108.800 0.076 0.000 2.685 123 G HA2 -0.378 3.584 3.960 0.003 0.000 0.329 123 G HA3 -0.378 3.584 3.960 0.003 0.000 0.329 123 G C 1.289 176.267 174.900 0.130 0.000 1.271 123 G CA 1.445 46.582 45.100 0.061 0.000 1.003 123 G HN 1.619 nan 8.290 nan 0.000 0.549 124 A N -0.260 122.623 122.820 0.105 0.000 2.172 124 A HA 0.155 4.477 4.320 0.003 0.000 0.216 124 A C 2.089 179.760 177.584 0.144 0.000 1.154 124 A CA 2.094 54.203 52.037 0.119 0.000 0.701 124 A CB -0.298 18.749 19.000 0.078 0.000 0.789 124 A HN 0.607 nan 8.150 nan 0.000 0.465 125 K N -1.773 118.716 120.400 0.147 0.000 2.487 125 K HA -0.052 4.270 4.320 0.003 0.000 0.192 125 K C 0.016 176.709 176.600 0.156 0.000 1.027 125 K CA -0.266 56.096 56.287 0.126 0.000 1.054 125 K CB 0.012 32.572 32.500 0.101 0.000 0.824 125 K HN 0.637 nan 8.250 nan 0.000 0.510 126 W N 2.718 124.040 121.300 0.036 0.000 2.223 126 W HA -0.058 4.604 4.660 0.002 0.000 0.334 126 W C 0.303 176.849 176.519 0.046 0.000 1.334 126 W CA 0.537 57.907 57.345 0.042 0.000 1.246 126 W CB 0.545 30.020 29.460 0.025 0.000 1.184 126 W HN -0.041 nan 8.180 nan 0.000 0.563 127 S N 2.619 117.948 115.700 -0.618 0.000 2.661 127 S HA 0.372 4.843 4.470 0.003 0.000 0.285 127 S C 0.367 174.447 174.600 -0.868 0.000 1.138 127 S CA -0.818 57.085 58.200 -0.494 0.000 0.855 127 S CB 1.981 65.053 63.200 -0.212 0.000 1.136 127 S HN 0.656 nan 8.310 nan 0.000 0.484 128 E N 0.564 120.491 120.200 -0.454 0.000 2.072 128 E HA -0.168 4.184 4.350 0.003 0.000 0.191 128 E C 1.634 178.060 176.600 -0.291 0.000 0.985 128 E CA 1.342 57.525 56.400 -0.363 0.000 0.801 128 E CB -0.169 29.460 29.700 -0.118 0.000 0.750 128 E HN 0.820 nan 8.360 nan 0.000 0.452 129 E N 0.919 120.996 120.200 -0.206 0.000 2.118 129 E HA -0.219 4.133 4.350 0.003 0.000 0.195 129 E C 1.935 178.451 176.600 -0.139 0.000 0.992 129 E CA 0.769 57.091 56.400 -0.131 0.000 0.804 129 E CB -0.087 29.560 29.700 -0.089 0.000 0.741 129 E HN 0.134 nan 8.360 nan 0.000 0.458 130 L N 0.968 122.059 121.223 -0.219 0.000 2.072 130 L HA -0.085 4.256 4.340 0.003 0.000 0.205 130 L C 2.000 178.855 176.870 -0.025 0.000 1.079 130 L CA 1.998 56.768 54.840 -0.116 0.000 0.752 130 L CB -0.750 41.202 42.059 -0.179 0.000 0.906 130 L HN 0.261 nan 8.230 nan 0.000 0.436 131 N N -1.300 117.258 118.700 -0.237 0.000 2.142 131 N HA -0.223 4.518 4.740 0.003 0.000 0.186 131 N C 1.977 177.544 175.510 0.094 0.000 1.023 131 N CA 1.332 54.395 53.050 0.021 0.000 0.852 131 N CB 0.048 38.505 38.487 -0.051 0.000 0.998 131 N HN 0.507 nan 8.380 nan 0.000 0.424 132 S N 0.233 115.928 115.700 -0.007 0.000 2.383 132 S HA -0.033 4.438 4.470 0.003 0.000 0.227 132 S C 2.089 176.716 174.600 0.045 0.000 1.026 132 S CA 1.167 59.381 58.200 0.024 0.000 0.981 132 S CB -0.319 62.871 63.200 -0.016 0.000 0.818 132 S HN 0.450 nan 8.310 nan 0.000 0.472 133 A N 0.244 123.084 122.820 0.033 0.000 1.877 133 A HA -0.025 4.296 4.320 0.003 0.000 0.216 133 A C 1.878 179.472 177.584 0.016 0.000 1.186 133 A CA 1.393 53.432 52.037 0.004 0.000 0.620 133 A CB -1.312 17.669 19.000 -0.031 0.000 0.822 133 A HN 0.787 nan 8.150 nan 0.000 0.443 134 W N 0.101 121.433 121.300 0.052 0.000 2.425 134 W HA -0.035 4.627 4.660 0.002 0.000 0.277 134 W C 2.548 179.124 176.519 0.095 0.000 1.231 134 W CA 1.620 59.019 57.345 0.090 0.000 1.248 134 W CB -0.421 29.110 29.460 0.118 0.000 1.117 134 W HN 0.239 nan 8.180 nan 0.000 0.568 135 T N 0.599 115.338 114.554 0.307 0.000 2.770 135 T HA -0.151 4.200 4.350 0.003 0.000 0.263 135 T C 1.749 176.551 174.700 0.170 0.000 1.039 135 T CA 1.451 63.684 62.100 0.222 0.000 1.142 135 T CB -0.321 68.643 68.868 0.160 0.000 0.868 135 T HN 0.011 nan 8.240 nan 0.000 0.435 136 I N 1.297 121.927 120.570 0.100 0.000 2.202 136 I HA -0.150 4.022 4.170 0.003 0.000 0.242 136 I C 2.905 179.038 176.117 0.027 0.000 1.091 136 I CA 1.087 62.416 61.300 0.047 0.000 1.368 136 I CB -0.464 37.538 38.000 0.004 0.000 1.058 136 I HN 0.176 nan 8.210 nan 0.000 0.410 137 A N 0.043 122.863 122.820 -0.000 0.000 1.933 137 A HA -0.281 4.041 4.320 0.003 0.000 0.218 137 A C 2.296 179.887 177.584 0.012 0.000 1.175 137 A CA 1.563 53.560 52.037 -0.068 0.000 0.628 137 A CB -0.998 17.875 19.000 -0.213 0.000 0.814 137 A HN 0.526 nan 8.150 nan 0.000 0.444 138 Y N 0.630 120.948 120.300 0.031 0.000 2.163 138 Y HA -0.185 4.367 4.550 0.003 0.000 0.288 138 Y C 2.027 177.945 175.900 0.031 0.000 1.136 138 Y CA 1.949 60.083 58.100 0.056 0.000 1.147 138 Y CB -0.114 38.413 38.460 0.112 0.000 0.987 138 Y HN 0.325 nan 8.280 nan 0.000 0.509 139 D N 0.018 120.558 120.400 0.233 0.000 2.123 139 D HA -0.171 4.471 4.640 0.003 0.000 0.196 139 D C 2.034 178.317 176.300 -0.029 0.000 0.992 139 D CA 1.538 55.613 54.000 0.124 0.000 0.833 139 D CB -0.130 40.735 40.800 0.108 0.000 0.954 139 D HN 0.422 nan 8.370 nan 0.000 0.455 140 E N 0.113 120.286 120.200 -0.044 0.000 2.077 140 E HA -0.132 4.219 4.350 0.003 0.000 0.193 140 E C 2.209 178.722 176.600 -0.144 0.000 0.989 140 E CA 0.266 56.613 56.400 -0.088 0.000 0.800 140 E CB -0.394 29.257 29.700 -0.081 0.000 0.746 140 E HN 0.239 nan 8.360 nan 0.000 0.452 141 L N 0.770 121.884 121.223 -0.182 0.000 2.141 141 L HA -0.008 4.333 4.340 0.003 0.000 0.209 141 L C 2.118 178.810 176.870 -0.297 0.000 1.094 141 L CA 1.713 56.416 54.840 -0.228 0.000 0.763 141 L CB -0.526 41.391 42.059 -0.238 0.000 0.908 141 L HN 0.028 nan 8.230 nan 0.000 0.437 142 A N -0.592 121.978 122.820 -0.416 0.000 1.968 142 A HA -0.083 4.239 4.320 0.003 0.000 0.217 142 A C 2.242 179.585 177.584 -0.402 0.000 1.169 142 A CA 1.486 53.239 52.037 -0.472 0.000 0.638 142 A CB -0.700 18.014 19.000 -0.477 0.000 0.812 142 A HN 0.461 nan 8.150 nan 0.000 0.446 143 I N -0.280 120.131 120.570 -0.265 0.000 2.208 143 I HA -0.249 3.923 4.170 0.003 0.000 0.245 143 I C 2.334 178.327 176.117 -0.207 0.000 1.097 143 I CA 1.291 62.463 61.300 -0.212 0.000 1.363 143 I CB -0.294 37.626 38.000 -0.133 0.000 1.051 143 I HN 0.168 nan 8.210 nan 0.000 0.413 144 V N 1.027 120.830 119.914 -0.185 0.000 2.295 144 V HA -0.281 3.840 4.120 0.003 0.000 0.246 144 V C 2.263 178.269 176.094 -0.146 0.000 1.049 144 V CA 1.910 64.123 62.300 -0.145 0.000 1.024 144 V CB -0.405 31.344 31.823 -0.123 0.000 0.648 144 V HN 0.330 nan 8.190 nan 0.000 0.447 145 I N -0.552 119.913 120.570 -0.174 0.000 2.315 145 I HA -0.223 3.948 4.170 0.003 0.000 0.248 145 I C 2.522 178.533 176.117 -0.177 0.000 1.117 145 I CA 1.467 62.693 61.300 -0.124 0.000 1.404 145 I CB -0.340 37.616 38.000 -0.073 0.000 1.071 145 I HN 0.246 nan 8.210 nan 0.000 0.419 146 K N 0.775 120.946 120.400 -0.383 0.000 2.097 146 K HA -0.216 4.106 4.320 0.003 0.000 0.206 146 K C 2.158 178.642 176.600 -0.194 0.000 1.049 146 K CA 1.206 57.259 56.287 -0.389 0.000 0.933 146 K CB -0.077 32.086 32.500 -0.563 0.000 0.717 146 K HN 0.163 nan 8.250 nan 0.000 0.442 147 K N 0.894 121.195 120.400 -0.166 0.000 2.057 147 K HA -0.156 4.166 4.320 0.003 0.000 0.207 147 K C 1.509 178.073 176.600 -0.060 0.000 1.049 147 K CA 1.319 57.544 56.287 -0.103 0.000 0.931 147 K CB 0.214 32.656 32.500 -0.096 0.000 0.714 147 K HN 0.023 nan 8.250 nan 0.000 0.440 148 E N 0.265 120.435 120.200 -0.049 0.000 2.274 148 E HA -0.114 4.237 4.350 0.003 0.000 0.194 148 E C 1.870 178.484 176.600 0.024 0.000 0.996 148 E CA 0.817 57.213 56.400 -0.007 0.000 0.840 148 E CB -0.030 29.675 29.700 0.007 0.000 0.772 148 E HN 0.455 nan 8.360 nan 0.000 0.491 149 M N 0.430 120.046 119.600 0.027 0.000 2.156 149 M HA -0.114 4.367 4.480 0.003 0.000 0.264 149 M C 1.433 177.759 176.300 0.044 0.000 1.067 149 M CA 1.163 56.504 55.300 0.068 0.000 1.131 149 M CB -0.053 32.603 32.600 0.093 0.000 1.368 149 M HN -0.128 nan 8.290 nan 0.000 0.416 150 D N 0.757 121.164 120.400 0.012 0.000 2.149 150 D HA -0.150 4.491 4.640 0.003 0.000 0.198 150 D C 1.252 177.558 176.300 0.009 0.000 0.990 150 D CA 1.275 55.279 54.000 0.007 0.000 0.839 150 D CB -0.286 40.504 40.800 -0.018 0.000 0.948 150 D HN 0.321 nan 8.370 nan 0.000 0.460 151 D N -0.598 119.805 120.400 0.005 0.000 2.269 151 D HA 0.041 4.683 4.640 0.003 0.000 0.208 151 D C 1.612 177.922 176.300 0.017 0.000 0.963 151 D CA 0.768 54.773 54.000 0.007 0.000 0.864 151 D CB -0.035 40.765 40.800 -0.001 0.000 0.936 151 D HN 0.165 nan 8.370 nan 0.000 0.505 152 A N 0.003 122.840 122.820 0.029 0.000 2.218 152 A HA 0.498 4.819 4.320 0.003 0.000 0.209 152 A C 1.260 178.862 177.584 0.030 0.000 1.168 152 A CA 0.375 52.432 52.037 0.033 0.000 0.804 152 A CB -0.077 18.953 19.000 0.048 0.000 0.834 152 A HN 0.214 nan 8.150 nan 0.000 0.482 153 A N 0.000 122.838 122.820 0.030 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.054 52.037 0.028 0.000 0.836 153 A CB 0.000 19.020 19.000 0.032 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486