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 2iz5_1_C DATA FIRST_RESID 4 DATA SEQUENCE RKPIIGVMGP GKADTAENQL VMANELGKQI ATHGWILLTG GRSLGVMHEA DATA SEQUENCE MKGAKEAGGT TIGVLPXXXX XEISDAVDIP IVTGLGSARD NINALSSNVL DATA SEQUENCE VAVGMGPGTA AEVALALKAK KPVVLLGTQP EAEKFFTSLD AGLVHVAADV DATA SEQUENCE AGAIAAVKQL LAK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.325 176.300 0.042 0.000 0.893 4 R CA 0.000 56.116 56.100 0.027 0.000 0.921 4 R CB 0.000 30.310 30.300 0.017 0.000 0.687 5 K N 4.089 124.522 120.400 0.054 0.000 2.412 5 K HA 0.158 4.479 4.320 0.001 0.000 0.281 5 K C -2.206 174.438 176.600 0.073 0.000 1.027 5 K CA -1.297 55.045 56.287 0.091 0.000 0.989 5 K CB 0.456 33.017 32.500 0.101 0.000 0.935 5 K HN 0.307 nan 8.250 nan 0.000 0.475 6 P HA -0.042 nan 4.420 nan 0.000 0.264 6 P C -0.523 176.767 177.300 -0.016 0.000 1.179 6 P CA 0.510 63.586 63.100 -0.039 0.000 0.763 6 P CB 0.371 31.938 31.700 -0.222 0.000 0.806 7 I N 4.180 124.710 120.570 -0.067 0.000 2.362 7 I HA 0.259 4.430 4.170 0.001 0.000 0.289 7 I C -0.093 175.967 176.117 -0.095 0.000 0.994 7 I CA -0.664 60.613 61.300 -0.038 0.000 1.158 7 I CB 0.948 38.934 38.000 -0.024 0.000 1.315 7 I HN 0.065 nan 8.210 nan 0.000 0.451 8 I N 5.839 126.372 120.570 -0.062 0.000 2.312 8 I HA 0.346 4.516 4.170 0.001 0.000 0.290 8 I C 0.783 176.877 176.117 -0.038 0.000 1.008 8 I CA -0.382 60.863 61.300 -0.092 0.000 1.226 8 I CB 0.930 38.891 38.000 -0.065 0.000 1.371 8 I HN 0.534 nan 8.210 nan 0.000 0.468 9 G N 5.830 114.597 108.800 -0.055 0.000 2.372 9 G HA2 0.505 4.465 3.960 0.001 0.000 0.283 9 G HA3 0.505 4.465 3.960 0.001 0.000 0.283 9 G C -0.574 174.309 174.900 -0.029 0.000 1.177 9 G CA -0.223 44.856 45.100 -0.035 0.000 0.842 9 G HN 0.359 nan 8.290 nan 0.000 0.503 10 V N 4.153 124.060 119.914 -0.013 0.000 2.495 10 V HA 0.594 4.715 4.120 0.001 0.000 0.298 10 V C 0.296 176.385 176.094 -0.007 0.000 1.031 10 V CA -0.551 61.745 62.300 -0.007 0.000 0.871 10 V CB 1.334 33.162 31.823 0.008 0.000 0.988 10 V HN 0.870 nan 8.190 nan 0.000 0.432 11 M N 3.321 122.913 119.600 -0.013 0.000 2.535 11 M HA 1.012 5.493 4.480 0.001 0.000 0.314 11 M C -0.095 176.206 176.300 0.002 0.000 1.153 11 M CA -0.519 54.777 55.300 -0.007 0.000 0.924 11 M CB 2.445 35.033 32.600 -0.019 0.000 1.710 11 M HN 0.691 nan 8.290 nan 0.000 0.451 12 G N 1.089 109.897 108.800 0.013 0.000 2.523 12 G HA2 0.642 4.603 3.960 0.001 0.000 0.291 12 G HA3 0.642 4.603 3.960 0.001 0.000 0.291 12 G C -3.545 171.371 174.900 0.027 0.000 1.450 12 G CA -0.909 44.203 45.100 0.021 0.000 0.790 12 G HN 0.460 nan 8.290 nan 0.000 0.496 13 P HA 0.400 nan 4.420 nan 0.000 0.274 13 P C 0.761 178.078 177.300 0.029 0.000 1.260 13 P CA 0.120 63.237 63.100 0.029 0.000 0.793 13 P CB 0.656 32.374 31.700 0.029 0.000 1.048 14 G N -0.454 108.360 108.800 0.025 0.000 2.525 14 G HA2 0.174 4.134 3.960 0.001 0.000 0.287 14 G HA3 0.174 4.134 3.960 0.001 0.000 0.287 14 G C 0.882 175.793 174.900 0.020 0.000 1.350 14 G CA -0.382 44.732 45.100 0.023 0.000 1.039 14 G HN 0.463 nan 8.290 nan 0.000 0.513 15 K N -0.688 119.720 120.400 0.013 0.000 2.015 15 K HA -0.225 4.095 4.320 0.001 0.000 0.220 15 K C 2.655 179.260 176.600 0.009 0.000 1.055 15 K CA 2.528 58.819 56.287 0.008 0.000 0.951 15 K CB -0.608 31.888 32.500 -0.007 0.000 0.725 15 K HN 0.424 nan 8.250 nan 0.000 0.449 16 A N 0.360 123.184 122.820 0.006 0.000 2.076 16 A HA -0.168 4.152 4.320 0.001 0.000 0.220 16 A C 1.155 178.745 177.584 0.010 0.000 1.160 16 A CA 2.085 54.126 52.037 0.006 0.000 0.653 16 A CB -0.233 18.769 19.000 0.004 0.000 0.801 16 A HN 0.516 nan 8.150 nan 0.000 0.455 17 D N -1.494 118.914 120.400 0.013 0.000 2.469 17 D HA 0.098 4.738 4.640 0.001 0.000 0.215 17 D C -0.443 175.869 176.300 0.020 0.000 1.154 17 D CA 0.264 54.273 54.000 0.016 0.000 0.832 17 D CB 0.513 41.324 40.800 0.017 0.000 1.008 17 D HN 0.143 nan 8.370 nan 0.000 0.506 18 T N 1.468 116.034 114.554 0.020 0.000 2.753 18 T HA 0.498 4.848 4.350 0.001 0.000 0.297 18 T C 0.362 175.075 174.700 0.021 0.000 0.981 18 T CA -0.413 61.701 62.100 0.024 0.000 0.956 18 T CB 1.458 70.343 68.868 0.028 0.000 0.936 18 T HN 0.043 nan 8.240 nan 0.000 0.463 19 A N 2.751 125.584 122.820 0.021 0.000 2.429 19 A HA 0.235 4.555 4.320 0.001 0.000 0.242 19 A C 1.600 179.196 177.584 0.020 0.000 1.088 19 A CA -0.216 51.832 52.037 0.019 0.000 0.784 19 A CB 0.145 19.156 19.000 0.019 0.000 1.038 19 A HN 0.806 nan 8.150 nan 0.000 0.501 20 E N 0.570 120.781 120.200 0.018 0.000 2.072 20 E HA -0.195 4.155 4.350 0.001 0.000 0.191 20 E C 1.616 178.228 176.600 0.020 0.000 0.985 20 E CA 2.139 58.551 56.400 0.019 0.000 0.801 20 E CB -0.342 29.367 29.700 0.016 0.000 0.750 20 E HN 0.876 nan 8.360 nan 0.000 0.452 21 N N -0.216 118.495 118.700 0.019 0.000 2.453 21 N HA -0.171 4.569 4.740 0.001 0.000 0.183 21 N C 1.479 177.002 175.510 0.022 0.000 1.041 21 N CA 1.106 54.168 53.050 0.020 0.000 0.900 21 N CB -0.233 38.265 38.487 0.019 0.000 0.961 21 N HN 0.246 nan 8.380 nan 0.000 0.443 22 Q N 0.027 119.841 119.800 0.024 0.000 2.163 22 Q HA 0.156 4.497 4.340 0.001 0.000 0.198 22 Q C 1.939 177.955 176.000 0.028 0.000 0.954 22 Q CA 0.551 56.369 55.803 0.026 0.000 0.851 22 Q CB 0.001 28.755 28.738 0.027 0.000 0.928 22 Q HN 0.396 nan 8.270 nan 0.000 0.459 23 L N 0.268 121.509 121.223 0.029 0.000 2.046 23 L HA -0.175 4.165 4.340 0.001 0.000 0.208 23 L C 2.324 179.212 176.870 0.029 0.000 1.077 23 L CA 0.925 55.785 54.840 0.032 0.000 0.747 23 L CB -0.460 41.620 42.059 0.034 0.000 0.896 23 L HN 0.126 nan 8.230 nan 0.000 0.432 24 V N -0.382 119.547 119.914 0.025 0.000 2.295 24 V HA -0.320 3.801 4.120 0.001 0.000 0.246 24 V C 2.491 178.598 176.094 0.022 0.000 1.049 24 V CA 1.830 64.143 62.300 0.022 0.000 1.024 24 V CB -0.423 31.412 31.823 0.019 0.000 0.648 24 V HN 0.394 nan 8.190 nan 0.000 0.447 25 M N -0.276 119.338 119.600 0.023 0.000 2.159 25 M HA -0.145 4.335 4.480 0.001 0.000 0.263 25 M C 2.349 178.665 176.300 0.026 0.000 1.063 25 M CA 1.980 57.295 55.300 0.024 0.000 1.110 25 M CB -0.541 32.074 32.600 0.025 0.000 1.374 25 M HN 0.440 nan 8.290 nan 0.000 0.411 26 A N 0.611 123.446 122.820 0.026 0.000 1.855 26 A HA -0.186 4.135 4.320 0.001 0.000 0.215 26 A C 1.928 179.525 177.584 0.021 0.000 1.191 26 A CA 1.858 53.910 52.037 0.025 0.000 0.613 26 A CB -1.134 17.882 19.000 0.027 0.000 0.829 26 A HN 0.588 nan 8.150 nan 0.000 0.442 27 N N 0.358 119.069 118.700 0.018 0.000 2.061 27 N HA -0.246 4.494 4.740 0.001 0.000 0.193 27 N C 1.819 177.337 175.510 0.013 0.000 1.030 27 N CA 1.969 55.025 53.050 0.011 0.000 0.856 27 N CB -0.189 38.306 38.487 0.013 0.000 1.023 27 N HN 0.791 nan 8.380 nan 0.000 0.424 28 E N 0.360 120.571 120.200 0.018 0.000 2.230 28 E HA -0.122 4.229 4.350 0.001 0.000 0.192 28 E C 2.333 178.952 176.600 0.032 0.000 0.987 28 E CA 0.192 56.605 56.400 0.021 0.000 0.841 28 E CB -0.385 29.327 29.700 0.020 0.000 0.783 28 E HN 0.274 nan 8.360 nan 0.000 0.481 29 L N 1.897 123.143 121.223 0.037 0.000 2.042 29 L HA -0.034 4.306 4.340 0.001 0.000 0.210 29 L C 2.386 179.295 176.870 0.065 0.000 1.076 29 L CA 2.409 57.281 54.840 0.053 0.000 0.749 29 L CB -0.734 41.353 42.059 0.047 0.000 0.893 29 L HN 0.239 nan 8.230 nan 0.000 0.432 30 G N -1.116 107.711 108.800 0.046 0.000 2.408 30 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 30 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 30 G C 1.682 176.604 174.900 0.036 0.000 1.150 30 G CA 0.736 45.862 45.100 0.045 0.000 0.776 30 G HN 0.374 nan 8.290 nan 0.000 0.542 31 K N -0.221 120.192 120.400 0.022 0.000 2.032 31 K HA -0.099 4.221 4.320 0.001 0.000 0.209 31 K C 2.703 179.309 176.600 0.009 0.000 1.048 31 K CA 1.300 57.590 56.287 0.006 0.000 0.927 31 K CB -0.071 32.429 32.500 0.000 0.000 0.712 31 K HN 0.185 nan 8.250 nan 0.000 0.441 32 Q N 0.368 120.194 119.800 0.043 0.000 2.230 32 Q HA -0.034 4.306 4.340 0.001 0.000 0.202 32 Q C 2.120 178.180 176.000 0.100 0.000 0.963 32 Q CA 0.909 56.769 55.803 0.095 0.000 0.866 32 Q CB -0.047 28.763 28.738 0.119 0.000 0.931 32 Q HN 0.408 nan 8.270 nan 0.000 0.452 33 I N 0.685 121.321 120.570 0.110 0.000 2.142 33 I HA -0.285 3.885 4.170 0.001 0.000 0.240 33 I C 2.337 178.478 176.117 0.039 0.000 1.078 33 I CA 1.166 62.598 61.300 0.221 0.000 1.343 33 I CB -0.418 37.757 38.000 0.291 0.000 1.046 33 I HN 0.086 nan 8.210 nan 0.000 0.405 34 A N 0.100 122.933 122.820 0.022 0.000 1.883 34 A HA -0.246 4.074 4.320 0.001 0.000 0.217 34 A C 2.360 179.867 177.584 -0.127 0.000 1.186 34 A CA 2.629 54.647 52.037 -0.030 0.000 0.624 34 A CB -1.259 17.730 19.000 -0.018 0.000 0.822 34 A HN 0.395 nan 8.150 nan 0.000 0.444 35 T N -0.834 113.632 114.554 -0.146 0.000 2.803 35 T HA -0.153 4.197 4.350 0.001 0.000 0.269 35 T C 1.316 175.757 174.700 -0.432 0.000 1.052 35 T CA 1.975 63.931 62.100 -0.240 0.000 1.136 35 T CB -0.403 68.335 68.868 -0.215 0.000 0.864 35 T HN 0.722 nan 8.240 nan 0.000 0.467 36 H N -0.424 118.311 119.070 -0.558 0.000 2.533 36 H HA 0.391 4.948 4.556 0.001 0.000 0.271 36 H C 1.593 176.408 175.328 -0.855 0.000 1.000 36 H CA 0.257 55.777 56.048 -0.879 0.000 1.149 36 H CB -0.128 28.612 29.762 -1.703 0.000 1.375 36 H HN 0.395 nan 8.280 nan 0.000 0.582 37 G N -0.353 108.210 108.800 -0.394 0.000 2.147 37 G HA2 -0.240 3.721 3.960 0.001 0.000 0.244 37 G HA3 -0.240 3.721 3.960 0.001 0.000 0.244 37 G C -0.330 174.583 174.900 0.021 0.000 1.005 37 G CA -0.049 44.952 45.100 -0.166 0.000 0.713 37 G HN 0.196 nan 8.290 nan 0.000 0.515 38 W N -0.226 121.100 121.300 0.044 0.000 2.448 38 W HA 0.714 5.374 4.660 0.001 0.000 0.339 38 W C 0.709 177.235 176.519 0.012 0.000 1.124 38 W CA -2.227 55.132 57.345 0.023 0.000 1.262 38 W CB 0.329 29.800 29.460 0.018 0.000 1.251 38 W HN 0.013 nan 8.180 nan 0.000 0.597 39 I N 3.240 123.956 120.570 0.244 0.000 2.496 39 I HA -0.011 4.160 4.170 0.001 0.000 0.285 39 I C 0.153 176.343 176.117 0.121 0.000 1.080 39 I CA -0.591 60.789 61.300 0.133 0.000 1.404 39 I CB 0.446 38.494 38.000 0.080 0.000 1.403 39 I HN 0.026 nan 8.210 nan 0.000 0.539 40 L N 8.360 129.638 121.223 0.092 0.000 2.290 40 L HA 0.410 4.750 4.340 0.001 0.000 0.284 40 L C -0.842 176.048 176.870 0.033 0.000 1.078 40 L CA 0.219 55.098 54.840 0.064 0.000 0.815 40 L CB 0.733 42.825 42.059 0.055 0.000 1.162 40 L HN 0.500 nan 8.230 nan 0.000 0.435 41 L N 5.614 126.849 121.223 0.020 0.000 2.313 41 L HA 0.661 5.001 4.340 0.001 0.000 0.283 41 L C -0.413 176.460 176.870 0.006 0.000 1.013 41 L CA 0.025 54.870 54.840 0.009 0.000 0.816 41 L CB 1.674 43.732 42.059 -0.001 0.000 1.236 41 L HN 0.812 nan 8.230 nan 0.000 0.419 42 T N 1.989 116.547 114.554 0.008 0.000 2.711 42 T HA 0.474 4.824 4.350 0.001 0.000 0.302 42 T C -0.534 174.175 174.700 0.014 0.000 1.373 42 T CA -0.048 62.057 62.100 0.009 0.000 1.000 42 T CB 1.443 70.317 68.868 0.010 0.000 1.483 42 T HN 0.693 nan 8.240 nan 0.000 0.499 43 G N 0.042 108.854 108.800 0.020 0.000 2.361 43 G HA2 0.495 4.455 3.960 0.001 0.000 0.260 43 G HA3 0.495 4.455 3.960 0.001 0.000 0.260 43 G C 0.228 175.150 174.900 0.038 0.000 1.261 43 G CA 0.026 45.141 45.100 0.025 0.000 0.897 43 G HN 0.861 nan 8.290 nan 0.000 0.499 44 G N 2.383 111.206 108.800 0.038 0.000 2.522 44 G HA2 0.547 4.508 3.960 0.001 0.000 0.318 44 G HA3 0.547 4.508 3.960 0.001 0.000 0.318 44 G C 0.013 174.937 174.900 0.040 0.000 1.192 44 G CA -0.731 44.401 45.100 0.053 0.000 0.988 44 G HN 0.549 nan 8.290 nan 0.000 0.480 45 R N 2.149 122.672 120.500 0.038 0.000 2.629 45 R HA 0.305 4.646 4.340 0.001 0.000 0.275 45 R C -0.944 175.378 176.300 0.035 0.000 1.719 45 R CA -0.501 55.625 56.100 0.043 0.000 1.472 45 R CB 1.557 31.872 30.300 0.024 0.000 1.237 45 R HN 0.408 nan 8.270 nan 0.000 0.589 46 S N 2.760 118.493 115.700 0.055 0.000 2.707 46 S HA 0.346 4.817 4.470 0.001 0.000 0.312 46 S C 0.573 175.210 174.600 0.063 0.000 1.116 46 S CA -0.595 57.632 58.200 0.044 0.000 1.078 46 S CB 0.712 63.939 63.200 0.044 0.000 0.997 46 S HN 0.559 nan 8.310 nan 0.000 0.477 47 L N 4.722 125.950 121.223 0.008 0.000 2.779 47 L HA 0.314 4.654 4.340 0.001 0.000 0.239 47 L C 1.275 178.157 176.870 0.019 0.000 1.245 47 L CA -0.105 54.712 54.840 -0.039 0.000 1.064 47 L CB -0.736 41.246 42.059 -0.129 0.000 1.350 47 L HN 0.766 nan 8.230 nan 0.000 0.455 48 G N -1.168 107.668 108.800 0.061 0.000 3.407 48 G HA2 0.213 4.173 3.960 0.001 0.000 0.187 48 G HA3 0.213 4.173 3.960 0.001 0.000 0.187 48 G C 0.952 175.900 174.900 0.080 0.000 1.262 48 G CA -0.075 45.062 45.100 0.062 0.000 0.808 48 G HN -0.215 nan 8.290 nan 0.000 0.687 49 V N 1.119 121.066 119.914 0.056 0.000 2.252 49 V HA -0.346 3.775 4.120 0.001 0.000 0.255 49 V C 3.019 179.143 176.094 0.050 0.000 1.071 49 V CA 2.889 65.217 62.300 0.047 0.000 1.050 49 V CB -0.649 31.195 31.823 0.035 0.000 0.654 49 V HN 0.507 nan 8.190 nan 0.000 0.448 50 M N -1.327 118.307 119.600 0.057 0.000 2.132 50 M HA -0.171 4.309 4.480 0.001 0.000 0.263 50 M C 2.267 178.596 176.300 0.049 0.000 1.065 50 M CA 2.280 57.608 55.300 0.048 0.000 1.122 50 M CB -0.741 31.887 32.600 0.046 0.000 1.365 50 M HN 0.493 nan 8.290 nan 0.000 0.411 51 H N 0.811 119.889 119.070 0.013 0.000 2.387 51 H HA -0.116 4.440 4.556 0.000 0.000 0.299 51 H C 1.940 177.276 175.328 0.014 0.000 1.090 51 H CA 1.670 57.726 56.048 0.012 0.000 1.332 51 H CB 0.201 29.970 29.762 0.011 0.000 1.386 51 H HN 0.239 nan 8.280 nan 0.000 0.516 52 E N 0.270 120.477 120.200 0.011 0.000 2.047 52 E HA -0.132 4.218 4.350 0.001 0.000 0.191 52 E C 2.464 179.035 176.600 -0.047 0.000 0.987 52 E CA 0.935 57.327 56.400 -0.014 0.000 0.799 52 E CB -0.607 29.118 29.700 0.042 0.000 0.752 52 E HN 0.608 nan 8.360 nan 0.000 0.449 53 A N 1.696 124.502 122.820 -0.025 0.000 1.865 53 A HA -0.194 4.126 4.320 0.001 0.000 0.217 53 A C 2.321 179.882 177.584 -0.039 0.000 1.191 53 A CA 1.821 53.849 52.037 -0.015 0.000 0.623 53 A CB -0.624 18.379 19.000 0.005 0.000 0.826 53 A HN 0.168 nan 8.150 nan 0.000 0.444 54 M N -0.825 118.732 119.600 -0.071 0.000 2.143 54 M HA -0.248 4.233 4.480 0.001 0.000 0.258 54 M C 2.127 178.358 176.300 -0.114 0.000 1.071 54 M CA 2.009 57.253 55.300 -0.093 0.000 1.088 54 M CB -0.537 31.983 32.600 -0.133 0.000 1.360 54 M HN 0.428 nan 8.290 nan 0.000 0.404 55 K N -0.559 119.745 120.400 -0.160 0.000 2.067 55 K HA -0.002 4.318 4.320 0.001 0.000 0.203 55 K C 2.128 178.693 176.600 -0.059 0.000 1.048 55 K CA 1.012 57.225 56.287 -0.123 0.000 0.954 55 K CB -0.432 31.981 32.500 -0.146 0.000 0.737 55 K HN 0.415 nan 8.250 nan 0.000 0.444 56 G N 1.612 110.385 108.800 -0.044 0.000 2.556 56 G HA2 -0.363 3.598 3.960 0.001 0.000 0.220 56 G HA3 -0.363 3.598 3.960 0.001 0.000 0.220 56 G C 1.585 176.475 174.900 -0.016 0.000 1.156 56 G CA 1.511 46.599 45.100 -0.019 0.000 0.766 56 G HN 0.392 nan 8.290 nan 0.000 0.583 57 A N -0.157 122.653 122.820 -0.017 0.000 1.897 57 A HA 0.128 4.448 4.320 0.001 0.000 0.215 57 A C 2.369 179.945 177.584 -0.014 0.000 1.181 57 A CA 1.856 53.890 52.037 -0.006 0.000 0.620 57 A CB -0.290 18.715 19.000 0.007 0.000 0.821 57 A HN 0.220 nan 8.150 nan 0.000 0.443 58 K N -0.171 120.215 120.400 -0.024 0.000 2.002 58 K HA -0.160 4.161 4.320 0.001 0.000 0.209 58 K C 1.939 178.526 176.600 -0.021 0.000 1.048 58 K CA 1.686 57.959 56.287 -0.023 0.000 0.930 58 K CB -0.424 32.057 32.500 -0.032 0.000 0.714 58 K HN 0.675 nan 8.250 nan 0.000 0.438 59 E N -0.080 120.106 120.200 -0.023 0.000 2.171 59 E HA -0.171 4.180 4.350 0.001 0.000 0.197 59 E C 1.109 177.696 176.600 -0.021 0.000 0.997 59 E CA 1.164 57.552 56.400 -0.019 0.000 0.810 59 E CB 0.016 29.705 29.700 -0.018 0.000 0.738 59 E HN 0.295 nan 8.360 nan 0.000 0.467 60 A N -0.369 122.436 122.820 -0.024 0.000 2.337 60 A HA 0.323 4.644 4.320 0.001 0.000 0.227 60 A C 1.299 178.863 177.584 -0.033 0.000 1.259 60 A CA 0.643 52.661 52.037 -0.032 0.000 0.870 60 A CB -0.167 18.811 19.000 -0.037 0.000 0.927 60 A HN 0.346 nan 8.150 nan 0.000 0.497 61 G N -0.967 107.818 108.800 -0.025 0.000 2.221 61 G HA2 -0.029 3.932 3.960 0.001 0.000 0.265 61 G HA3 -0.029 3.932 3.960 0.001 0.000 0.265 61 G C 0.600 175.489 174.900 -0.018 0.000 1.041 61 G CA 0.362 45.449 45.100 -0.021 0.000 0.807 61 G HN 1.300 nan 8.290 nan 0.000 0.502 62 G N -1.336 107.457 108.800 -0.013 0.000 2.528 62 G HA2 0.621 4.581 3.960 0.001 0.000 0.289 62 G HA3 0.621 4.581 3.960 0.001 0.000 0.289 62 G C -0.040 174.866 174.900 0.009 0.000 1.192 62 G CA 0.252 45.352 45.100 -0.000 0.000 0.921 62 G HN 0.478 nan 8.290 nan 0.000 0.512 63 T N 0.700 115.268 114.554 0.022 0.000 2.767 63 T HA 0.545 4.895 4.350 0.001 0.000 0.288 63 T C 0.409 175.127 174.700 0.029 0.000 0.963 63 T CA -0.169 61.945 62.100 0.023 0.000 1.019 63 T CB 0.932 69.815 68.868 0.025 0.000 0.923 63 T HN 0.769 nan 8.240 nan 0.000 0.468 64 T N 1.553 116.118 114.554 0.018 0.000 2.856 64 T HA 0.775 5.125 4.350 0.001 0.000 0.283 64 T C -0.352 174.356 174.700 0.014 0.000 1.008 64 T CA -0.851 61.258 62.100 0.015 0.000 0.997 64 T CB 0.770 69.639 68.868 0.001 0.000 0.992 64 T HN 0.426 nan 8.240 nan 0.000 0.454 65 I N 1.719 122.298 120.570 0.014 0.000 2.433 65 I HA 0.613 4.784 4.170 0.001 0.000 0.292 65 I C 0.487 176.611 176.117 0.011 0.000 1.001 65 I CA -1.047 60.260 61.300 0.012 0.000 1.119 65 I CB 2.136 40.143 38.000 0.012 0.000 1.289 65 I HN 0.955 nan 8.210 nan 0.000 0.438 66 G N 5.526 114.334 108.800 0.012 0.000 2.502 66 G HA2 0.557 4.518 3.960 0.001 0.000 0.311 66 G HA3 0.557 4.518 3.960 0.001 0.000 0.311 66 G C -0.815 174.094 174.900 0.016 0.000 1.270 66 G CA -0.360 44.749 45.100 0.016 0.000 0.948 66 G HN 0.326 nan 8.290 nan 0.000 0.487 67 V N 3.463 123.386 119.914 0.015 0.000 2.432 67 V HA 0.431 4.551 4.120 0.001 0.000 0.271 67 V C -0.061 176.043 176.094 0.016 0.000 1.046 67 V CA -0.290 62.018 62.300 0.013 0.000 0.945 67 V CB 0.607 32.436 31.823 0.010 0.000 0.992 67 V HN 0.543 nan 8.190 nan 0.000 0.471 68 L N 7.951 129.183 121.223 0.015 0.000 2.323 68 L HA 0.745 5.085 4.340 0.001 0.000 0.265 68 L C -2.365 174.512 176.870 0.012 0.000 1.012 68 L CA -1.646 53.204 54.840 0.016 0.000 0.820 68 L CB 2.073 44.142 42.059 0.016 0.000 1.334 68 L HN 0.395 nan 8.230 nan 0.000 0.427 76 I N -0.569 120.015 120.570 0.023 0.000 3.468 76 I HA 0.914 5.085 4.170 0.001 0.000 0.276 76 I C 0.983 177.123 176.117 0.037 0.000 1.182 76 I CA 0.221 61.543 61.300 0.037 0.000 0.881 76 I CB 1.081 39.107 38.000 0.044 0.000 1.609 76 I HN 1.659 nan 8.210 nan 0.000 0.780 77 S N -0.466 115.263 115.700 0.048 0.000 2.461 77 S HA 0.340 4.810 4.470 0.001 0.000 0.245 77 S C 0.234 174.868 174.600 0.058 0.000 1.039 77 S CA -0.078 58.169 58.200 0.079 0.000 1.077 77 S CB 0.327 63.604 63.200 0.128 0.000 1.171 77 S HN 0.806 nan 8.310 nan 0.000 0.433 78 D N 3.684 124.114 120.400 0.049 0.000 3.111 78 D HA -0.265 4.375 4.640 0.001 0.000 0.190 78 D C 1.995 178.305 176.300 0.015 0.000 1.141 78 D CA 2.385 56.403 54.000 0.029 0.000 0.888 78 D CB -0.502 40.316 40.800 0.030 0.000 0.905 78 D HN 0.808 nan 8.370 nan 0.000 0.497 79 A N 0.117 122.942 122.820 0.007 0.000 2.216 79 A HA 0.074 4.394 4.320 0.001 0.000 0.214 79 A C 0.881 178.453 177.584 -0.020 0.000 1.160 79 A CA 0.275 52.295 52.037 -0.028 0.000 0.725 79 A CB 0.103 19.045 19.000 -0.096 0.000 0.784 79 A HN 0.127 nan 8.150 nan 0.000 0.472 80 V N 1.255 121.169 119.914 0.001 0.000 2.364 80 V HA 0.120 4.241 4.120 0.001 0.000 0.272 80 V C 0.282 176.380 176.094 0.008 0.000 1.036 80 V CA -0.491 61.813 62.300 0.006 0.000 0.880 80 V CB 1.150 32.983 31.823 0.017 0.000 0.991 80 V HN 0.426 nan 8.190 nan 0.000 0.460 81 D N 3.723 124.127 120.400 0.006 0.000 2.149 81 D HA 0.091 4.731 4.640 0.001 0.000 0.206 81 D C 0.494 176.799 176.300 0.009 0.000 0.967 81 D CA 1.385 55.389 54.000 0.007 0.000 0.848 81 D CB 0.644 41.448 40.800 0.007 0.000 0.998 81 D HN 0.421 nan 8.370 nan 0.000 0.474 82 I N 2.559 123.135 120.570 0.010 0.000 2.371 82 I HA 0.200 4.370 4.170 0.001 0.000 0.282 82 I C -2.547 173.576 176.117 0.011 0.000 1.031 82 I CA -1.956 59.350 61.300 0.010 0.000 1.180 82 I CB 2.026 40.032 38.000 0.010 0.000 1.336 82 I HN -0.297 nan 8.210 nan 0.000 0.467 83 P HA 0.262 nan 4.420 nan 0.000 0.287 83 P C -0.751 176.555 177.300 0.011 0.000 1.294 83 P CA -0.242 62.865 63.100 0.012 0.000 0.776 83 P CB 0.674 32.382 31.700 0.014 0.000 0.889 84 I N 4.680 125.256 120.570 0.010 0.000 2.337 84 I HA 0.172 4.343 4.170 0.001 0.000 0.285 84 I C -0.047 176.076 176.117 0.009 0.000 1.041 84 I CA -0.719 60.586 61.300 0.009 0.000 1.199 84 I CB 1.071 39.075 38.000 0.007 0.000 1.370 84 I HN 0.034 nan 8.210 nan 0.000 0.470 85 V N 6.874 126.794 119.914 0.009 0.000 2.406 85 V HA 0.228 4.349 4.120 0.001 0.000 0.272 85 V C 1.202 177.300 176.094 0.007 0.000 1.043 85 V CA -0.080 62.225 62.300 0.009 0.000 0.915 85 V CB 1.134 32.962 31.823 0.008 0.000 0.988 85 V HN 0.780 nan 8.190 nan 0.000 0.466 86 T N 2.452 117.010 114.554 0.007 0.000 3.010 86 T HA 0.214 4.565 4.350 0.001 0.000 0.252 86 T C 1.567 176.270 174.700 0.006 0.000 1.047 86 T CA 0.871 62.975 62.100 0.006 0.000 1.140 86 T CB 0.142 69.014 68.868 0.007 0.000 0.885 86 T HN 1.229 nan 8.240 nan 0.000 0.464 87 G N 1.086 109.889 108.800 0.007 0.000 2.143 87 G HA2 -0.243 3.718 3.960 0.001 0.000 0.249 87 G HA3 -0.243 3.718 3.960 0.001 0.000 0.249 87 G C 0.772 175.676 174.900 0.006 0.000 0.981 87 G CA 0.501 45.604 45.100 0.006 0.000 0.665 87 G HN 0.497 nan 8.290 nan 0.000 0.528 88 L N -0.435 120.792 121.223 0.006 0.000 2.189 88 L HA 0.470 4.810 4.340 0.001 0.000 0.199 88 L C 2.364 179.238 176.870 0.007 0.000 1.074 88 L CA 1.031 55.875 54.840 0.006 0.000 0.783 88 L CB -0.902 41.161 42.059 0.007 0.000 0.955 88 L HN 1.131 nan 8.230 nan 0.000 0.460 89 G N 0.813 109.617 108.800 0.007 0.000 2.514 89 G HA2 -0.356 3.604 3.960 0.001 0.000 0.265 89 G HA3 -0.356 3.604 3.960 0.001 0.000 0.265 89 G C 0.430 175.335 174.900 0.008 0.000 1.150 89 G CA 0.232 45.337 45.100 0.008 0.000 0.959 89 G HN 0.489 nan 8.290 nan 0.000 0.556 90 S N 1.012 116.716 115.700 0.008 0.000 3.737 90 S HA 0.530 5.000 4.470 0.001 0.000 0.182 90 S C 0.614 175.220 174.600 0.009 0.000 1.072 90 S CA 1.270 59.475 58.200 0.008 0.000 1.014 90 S CB -0.908 62.296 63.200 0.007 0.000 1.471 90 S HN 2.266 nan 8.310 nan 0.000 0.447 91 A N 1.658 124.484 122.820 0.010 0.000 3.502 91 A HA 0.854 5.175 4.320 0.001 0.000 0.264 91 A C -0.675 176.916 177.584 0.011 0.000 1.099 91 A CA -1.017 51.026 52.037 0.010 0.000 0.690 91 A CB 0.909 19.914 19.000 0.008 0.000 1.449 91 A HN 0.329 nan 8.150 nan 0.000 0.700 92 R N 1.828 122.335 120.500 0.011 0.000 2.388 92 R HA 0.342 4.682 4.340 0.001 0.000 0.314 92 R C -1.751 174.554 176.300 0.008 0.000 0.959 92 R CA -0.545 55.561 56.100 0.011 0.000 0.851 92 R CB 0.862 31.169 30.300 0.012 0.000 1.168 92 R HN 0.696 nan 8.270 nan 0.000 0.472 93 D N 2.024 122.428 120.400 0.008 0.000 2.338 93 D HA -0.009 4.631 4.640 0.001 0.000 0.255 93 D C 0.811 177.113 176.300 0.004 0.000 1.237 93 D CA 0.009 54.012 54.000 0.006 0.000 0.883 93 D CB 0.780 41.583 40.800 0.006 0.000 1.087 93 D HN 0.235 nan 8.370 nan 0.000 0.485 94 N N 2.121 120.822 118.700 0.003 0.000 2.295 94 N HA 0.086 4.826 4.740 0.001 0.000 0.221 94 N C 1.117 176.625 175.510 -0.004 0.000 1.129 94 N CA -0.183 52.867 53.050 -0.000 0.000 0.836 94 N CB -0.081 38.406 38.487 0.001 0.000 1.040 94 N HN 0.360 nan 8.380 nan 0.000 0.494 95 I N -0.083 120.485 120.570 -0.003 0.000 2.179 95 I HA -0.257 3.913 4.170 0.001 0.000 0.242 95 I C 2.305 178.416 176.117 -0.010 0.000 1.088 95 I CA 0.734 62.031 61.300 -0.005 0.000 1.357 95 I CB -0.247 37.752 38.000 -0.002 0.000 1.051 95 I HN 0.270 nan 8.210 nan 0.000 0.409 96 N N 1.201 119.895 118.700 -0.010 0.000 2.018 96 N HA -0.221 4.519 4.740 0.001 0.000 0.196 96 N C 1.880 177.376 175.510 -0.024 0.000 1.043 96 N CA 2.169 55.210 53.050 -0.016 0.000 0.856 96 N CB -0.242 38.237 38.487 -0.014 0.000 1.042 96 N HN 0.374 nan 8.380 nan 0.000 0.423 97 A N 0.295 123.100 122.820 -0.024 0.000 1.908 97 A HA -0.098 4.222 4.320 0.001 0.000 0.218 97 A C 2.238 179.804 177.584 -0.029 0.000 1.181 97 A CA 1.131 53.150 52.037 -0.030 0.000 0.627 97 A CB -0.600 18.384 19.000 -0.025 0.000 0.818 97 A HN 0.315 nan 8.150 nan 0.000 0.445 98 L N -0.600 120.610 121.223 -0.022 0.000 2.307 98 L HA 0.098 4.438 4.340 0.001 0.000 0.211 98 L C 2.362 179.219 176.870 -0.022 0.000 1.099 98 L CA 1.676 56.503 54.840 -0.020 0.000 0.816 98 L CB -0.167 41.884 42.059 -0.014 0.000 0.952 98 L HN 0.288 nan 8.230 nan 0.000 0.455 99 S N -1.595 114.092 115.700 -0.022 0.000 2.496 99 S HA 0.059 4.529 4.470 0.001 0.000 0.224 99 S C 0.937 175.519 174.600 -0.031 0.000 0.996 99 S CA 0.429 58.616 58.200 -0.021 0.000 0.927 99 S CB -0.158 63.033 63.200 -0.014 0.000 0.774 99 S HN 0.504 nan 8.310 nan 0.000 0.524 100 S N 1.168 116.843 115.700 -0.040 0.000 2.525 100 S HA 0.375 4.845 4.470 0.001 0.000 0.290 100 S C 0.358 174.913 174.600 -0.074 0.000 1.152 100 S CA -0.851 57.315 58.200 -0.057 0.000 1.072 100 S CB 1.052 64.218 63.200 -0.056 0.000 1.027 100 S HN 0.287 nan 8.310 nan 0.000 0.500 101 N N 1.281 119.920 118.700 -0.102 0.000 2.171 101 N HA 0.075 4.815 4.740 0.001 0.000 0.184 101 N C -0.303 175.123 175.510 -0.140 0.000 1.021 101 N CA 0.719 53.697 53.050 -0.121 0.000 0.854 101 N CB 0.047 38.440 38.487 -0.155 0.000 0.994 101 N HN 0.412 nan 8.380 nan 0.000 0.426 102 V N 1.032 120.842 119.914 -0.173 0.000 2.925 102 V HA 0.385 4.505 4.120 0.001 0.000 0.311 102 V C -1.199 174.817 176.094 -0.130 0.000 1.104 102 V CA -0.970 61.231 62.300 -0.164 0.000 0.954 102 V CB 2.597 34.280 31.823 -0.234 0.000 1.022 102 V HN -0.006 nan 8.190 nan 0.000 0.427 103 L N 4.227 125.390 121.223 -0.100 0.000 2.341 103 L HA 0.794 5.134 4.340 0.001 0.000 0.278 103 L C -0.669 176.157 176.870 -0.073 0.000 1.005 103 L CA -0.354 54.438 54.840 -0.081 0.000 0.818 103 L CB 1.865 43.878 42.059 -0.077 0.000 1.259 103 L HN 0.478 nan 8.230 nan 0.000 0.418 104 V N 4.456 124.335 119.914 -0.058 0.000 2.378 104 V HA 0.783 4.903 4.120 0.001 0.000 0.288 104 V C 0.264 176.336 176.094 -0.037 0.000 1.016 104 V CA -0.746 61.529 62.300 -0.041 0.000 0.840 104 V CB 1.083 32.893 31.823 -0.023 0.000 0.994 104 V HN 0.948 nan 8.190 nan 0.000 0.431 105 A N 4.745 127.537 122.820 -0.046 0.000 2.289 105 A HA 0.773 5.093 4.320 0.001 0.000 0.298 105 A C -0.422 177.157 177.584 -0.008 0.000 1.208 105 A CA -0.417 51.597 52.037 -0.039 0.000 0.845 105 A CB 0.893 19.846 19.000 -0.078 0.000 1.125 105 A HN 0.771 nan 8.150 nan 0.000 0.517 106 V N 3.134 123.051 119.914 0.005 0.000 2.350 106 V HA 0.686 4.807 4.120 0.001 0.000 0.285 106 V C 0.842 176.951 176.094 0.025 0.000 1.014 106 V CA 0.572 62.883 62.300 0.018 0.000 0.831 106 V CB 0.049 31.884 31.823 0.020 0.000 1.000 106 V HN 2.013 nan 8.190 nan 0.000 0.433 107 G N 4.609 113.429 108.800 0.033 0.000 2.693 107 G HA2 0.069 4.030 3.960 0.001 0.000 0.226 107 G HA3 0.069 4.030 3.960 0.001 0.000 0.226 107 G C -0.949 173.982 174.900 0.052 0.000 1.354 107 G CA 0.274 45.398 45.100 0.041 0.000 0.873 107 G HN 1.258 nan 8.290 nan 0.000 0.562 108 M N -0.548 119.087 119.600 0.058 0.000 2.490 108 M HA 0.713 5.194 4.480 0.001 0.000 0.286 108 M C -0.148 176.191 176.300 0.065 0.000 1.185 108 M CA 0.821 56.170 55.300 0.081 0.000 0.912 108 M CB 1.482 34.153 32.600 0.118 0.000 1.744 108 M HN 2.617 nan 8.290 nan 0.000 0.494 109 G N 2.986 111.829 108.800 0.071 0.000 2.495 109 G HA2 0.538 4.499 3.960 0.001 0.000 0.294 109 G HA3 0.538 4.499 3.960 0.001 0.000 0.294 109 G C -3.042 171.894 174.900 0.060 0.000 1.397 109 G CA -0.754 44.377 45.100 0.052 0.000 0.790 109 G HN 0.463 nan 8.290 nan 0.000 0.486 110 P HA -0.081 nan 4.420 nan 0.000 0.215 110 P C 2.141 179.474 177.300 0.055 0.000 1.163 110 P CA 2.273 65.399 63.100 0.043 0.000 0.894 110 P CB 0.007 31.721 31.700 0.023 0.000 0.791 111 G N -1.248 107.577 108.800 0.042 0.000 2.469 111 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 111 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 111 G C 1.460 176.386 174.900 0.043 0.000 1.150 111 G CA 1.777 46.900 45.100 0.038 0.000 0.763 111 G HN 0.226 nan 8.290 nan 0.000 0.561 112 T N 1.418 116.001 114.554 0.048 0.000 2.857 112 T HA 0.167 4.518 4.350 0.001 0.000 0.266 112 T C 2.830 177.566 174.700 0.061 0.000 1.048 112 T CA 1.236 63.359 62.100 0.038 0.000 1.139 112 T CB -0.322 68.570 68.868 0.040 0.000 0.874 112 T HN 0.378 nan 8.240 nan 0.000 0.455 113 A N 1.785 124.691 122.820 0.144 0.000 1.883 113 A HA 0.059 4.379 4.320 0.001 0.000 0.217 113 A C 2.659 180.387 177.584 0.241 0.000 1.186 113 A CA 1.968 54.189 52.037 0.307 0.000 0.624 113 A CB -1.201 17.973 19.000 0.291 0.000 0.822 113 A HN 0.507 nan 8.150 nan 0.000 0.444 114 A N -0.467 122.438 122.820 0.141 0.000 1.933 114 A HA -0.180 4.141 4.320 0.001 0.000 0.218 114 A C 1.928 179.554 177.584 0.070 0.000 1.175 114 A CA 1.841 53.942 52.037 0.107 0.000 0.628 114 A CB -0.476 18.565 19.000 0.069 0.000 0.814 114 A HN 0.646 nan 8.150 nan 0.000 0.444 115 E N -0.617 119.603 120.200 0.034 0.000 2.112 115 E HA -0.044 4.306 4.350 0.001 0.000 0.190 115 E C 1.960 178.529 176.600 -0.053 0.000 0.979 115 E CA 0.886 57.283 56.400 -0.005 0.000 0.814 115 E CB -0.155 29.538 29.700 -0.012 0.000 0.762 115 E HN 0.364 nan 8.360 nan 0.000 0.460 116 V N 1.525 121.367 119.914 -0.120 0.000 2.287 116 V HA -0.322 3.799 4.120 0.001 0.000 0.248 116 V C 2.343 178.340 176.094 -0.162 0.000 1.053 116 V CA 2.024 64.151 62.300 -0.289 0.000 1.027 116 V CB -0.805 30.550 31.823 -0.781 0.000 0.646 116 V HN 0.348 nan 8.190 nan 0.000 0.447 117 A N -0.324 122.513 122.820 0.028 0.000 1.902 117 A HA -0.149 4.171 4.320 0.001 0.000 0.217 117 A C 2.209 179.828 177.584 0.059 0.000 1.181 117 A CA 1.801 53.925 52.037 0.146 0.000 0.623 117 A CB -0.562 18.602 19.000 0.272 0.000 0.818 117 A HN 0.521 nan 8.150 nan 0.000 0.443 118 L N -0.942 120.302 121.223 0.035 0.000 2.131 118 L HA -0.183 4.157 4.340 0.001 0.000 0.210 118 L C 3.048 179.914 176.870 -0.007 0.000 1.092 118 L CA 0.953 55.802 54.840 0.015 0.000 0.759 118 L CB -0.544 41.522 42.059 0.012 0.000 0.903 118 L HN 0.455 nan 8.230 nan 0.000 0.435 119 A N 0.333 123.136 122.820 -0.029 0.000 1.872 119 A HA -0.111 4.210 4.320 0.001 0.000 0.214 119 A C 2.232 179.793 177.584 -0.039 0.000 1.187 119 A CA 1.098 53.109 52.037 -0.042 0.000 0.614 119 A CB -0.625 18.334 19.000 -0.068 0.000 0.826 119 A HN 0.325 nan 8.150 nan 0.000 0.442 120 L N -0.446 120.751 121.223 -0.043 0.000 2.079 120 L HA -0.222 4.118 4.340 0.001 0.000 0.210 120 L C 2.633 179.493 176.870 -0.016 0.000 1.081 120 L CA 1.967 56.788 54.840 -0.031 0.000 0.752 120 L CB -0.532 41.515 42.059 -0.021 0.000 0.896 120 L HN 0.454 nan 8.230 nan 0.000 0.433 121 K N 0.630 121.028 120.400 -0.003 0.000 2.147 121 K HA -0.141 4.180 4.320 0.001 0.000 0.205 121 K C 1.810 178.407 176.600 -0.006 0.000 1.049 121 K CA 1.314 57.601 56.287 0.001 0.000 0.936 121 K CB 0.008 32.516 32.500 0.013 0.000 0.722 121 K HN 0.299 nan 8.250 nan 0.000 0.446 122 A N 0.829 123.643 122.820 -0.010 0.000 2.251 122 A HA 0.077 4.398 4.320 0.001 0.000 0.209 122 A C -0.047 177.527 177.584 -0.018 0.000 1.187 122 A CA 0.221 52.250 52.037 -0.013 0.000 0.823 122 A CB -0.111 18.880 19.000 -0.015 0.000 0.846 122 A HN 0.403 nan 8.150 nan 0.000 0.486 123 K N -0.337 120.051 120.400 -0.020 0.000 3.125 123 K HA -0.140 4.180 4.320 0.001 0.000 0.268 123 K C -0.821 175.765 176.600 -0.024 0.000 1.078 123 K CA 0.950 57.224 56.287 -0.022 0.000 0.775 123 K CB -1.281 31.209 32.500 -0.018 0.000 1.253 123 K HN 0.591 nan 8.250 nan 0.000 0.486 124 K N 0.789 121.172 120.400 -0.029 0.000 2.138 124 K HA 0.351 4.671 4.320 0.001 0.000 0.263 124 K C -2.391 174.193 176.600 -0.027 0.000 0.965 124 K CA -2.109 54.159 56.287 -0.031 0.000 0.868 124 K CB 1.360 33.835 32.500 -0.041 0.000 1.083 124 K HN -0.122 nan 8.250 nan 0.000 0.443 125 P HA -0.010 nan 4.420 nan 0.000 0.268 125 P C -0.466 176.840 177.300 0.011 0.000 1.205 125 P CA -0.294 62.832 63.100 0.042 0.000 0.771 125 P CB 0.674 32.440 31.700 0.110 0.000 0.858 126 V N 1.220 121.149 119.914 0.025 0.000 2.588 126 V HA 0.506 4.627 4.120 0.001 0.000 0.304 126 V C -0.561 175.555 176.094 0.038 0.000 1.042 126 V CA -0.951 61.333 62.300 -0.027 0.000 0.877 126 V CB 2.026 33.772 31.823 -0.128 0.000 0.996 126 V HN 0.195 nan 8.190 nan 0.000 0.425 127 V N 6.394 126.312 119.914 0.006 0.000 2.370 127 V HA 0.442 4.562 4.120 0.001 0.000 0.279 127 V C 0.099 176.191 176.094 -0.004 0.000 1.029 127 V CA -0.394 61.922 62.300 0.026 0.000 0.870 127 V CB 1.183 32.999 31.823 -0.011 0.000 0.984 127 V HN 0.816 nan 8.190 nan 0.000 0.451 128 L N 6.358 127.589 121.223 0.014 0.000 2.264 128 L HA 0.598 4.938 4.340 0.001 0.000 0.289 128 L C -0.540 176.348 176.870 0.030 0.000 1.044 128 L CA -0.312 54.535 54.840 0.012 0.000 0.807 128 L CB 1.268 43.348 42.059 0.035 0.000 1.192 128 L HN 0.485 nan 8.230 nan 0.000 0.425 129 L N 3.151 124.389 121.223 0.025 0.000 2.381 129 L HA 0.703 5.044 4.340 0.001 0.000 0.274 129 L C 0.712 177.602 176.870 0.033 0.000 0.988 129 L CA 0.250 55.107 54.840 0.029 0.000 0.824 129 L CB 1.820 43.893 42.059 0.024 0.000 1.263 129 L HN 0.735 nan 8.230 nan 0.000 0.410 130 G N 1.859 110.680 108.800 0.036 0.000 2.168 130 G HA2 -0.302 3.658 3.960 0.001 0.000 0.257 130 G HA3 -0.302 3.658 3.960 0.001 0.000 0.257 130 G C 0.274 175.201 174.900 0.045 0.000 0.997 130 G CA 0.669 45.791 45.100 0.037 0.000 0.708 130 G HN 0.985 nan 8.290 nan 0.000 0.520 131 T N -3.099 111.488 114.554 0.056 0.000 2.862 131 T HA 0.737 5.087 4.350 0.001 0.000 0.276 131 T C -0.015 174.727 174.700 0.069 0.000 0.974 131 T CA -0.347 61.798 62.100 0.076 0.000 0.966 131 T CB 2.268 71.201 68.868 0.110 0.000 1.072 131 T HN 0.164 nan 8.240 nan 0.000 0.538 132 Q N 0.163 120.007 119.800 0.074 0.000 2.445 132 Q HA 0.401 4.741 4.340 0.001 0.000 0.281 132 Q C -1.797 174.241 176.000 0.063 0.000 1.101 132 Q CA -2.530 53.307 55.803 0.056 0.000 0.833 132 Q CB 1.694 30.457 28.738 0.043 0.000 1.416 132 Q HN 0.411 nan 8.270 nan 0.000 0.451 133 P HA -0.224 nan 4.420 nan 0.000 0.218 133 P C 0.340 177.670 177.300 0.050 0.000 1.154 133 P CA 1.733 64.860 63.100 0.045 0.000 0.872 133 P CB 0.457 32.175 31.700 0.030 0.000 0.790 134 E N -0.009 120.214 120.200 0.038 0.000 2.072 134 E HA -0.082 4.268 4.350 0.001 0.000 0.191 134 E C 2.285 178.912 176.600 0.045 0.000 0.985 134 E CA 1.450 57.863 56.400 0.023 0.000 0.801 134 E CB -1.071 28.620 29.700 -0.014 0.000 0.750 134 E HN 0.198 nan 8.360 nan 0.000 0.452 135 A N 1.296 124.163 122.820 0.078 0.000 1.855 135 A HA -0.237 4.084 4.320 0.001 0.000 0.215 135 A C 2.005 179.750 177.584 0.268 0.000 1.191 135 A CA 1.613 53.750 52.037 0.166 0.000 0.613 135 A CB -0.567 18.588 19.000 0.260 0.000 0.829 135 A HN 0.192 nan 8.150 nan 0.000 0.442 136 E N -0.299 120.025 120.200 0.207 0.000 2.035 136 E HA -0.245 4.106 4.350 0.001 0.000 0.204 136 E C 1.987 178.663 176.600 0.128 0.000 1.025 136 E CA 1.544 58.046 56.400 0.170 0.000 0.835 136 E CB -0.167 29.595 29.700 0.102 0.000 0.764 136 E HN 0.230 nan 8.360 nan 0.000 0.457 137 K N 0.214 120.666 120.400 0.086 0.000 2.211 137 K HA -0.087 4.233 4.320 0.001 0.000 0.203 137 K C 1.850 178.476 176.600 0.043 0.000 1.050 137 K CA 0.613 56.932 56.287 0.053 0.000 0.945 137 K CB -0.391 32.133 32.500 0.040 0.000 0.732 137 K HN 0.137 nan 8.250 nan 0.000 0.451 138 F N 0.348 120.224 119.950 -0.123 0.000 2.113 138 F HA -0.121 4.406 4.527 0.000 0.000 0.297 138 F C 1.845 177.514 175.800 -0.220 0.000 1.103 138 F CA 1.315 59.177 58.000 -0.230 0.000 1.248 138 F CB -0.493 38.276 39.000 -0.385 0.000 0.999 138 F HN -0.102 nan 8.300 nan 0.000 0.475 139 F N 0.470 120.305 119.950 -0.192 0.000 2.186 139 F HA -0.179 4.348 4.527 0.001 0.000 0.299 139 F C 2.453 178.106 175.800 -0.245 0.000 1.090 139 F CA 1.590 59.411 58.000 -0.298 0.000 1.307 139 F CB -1.054 37.894 39.000 -0.088 0.000 1.019 139 F HN -0.093 nan 8.300 nan 0.000 0.489 140 T N -0.626 113.929 114.554 0.001 0.000 2.720 140 T HA -0.228 4.122 4.350 0.001 0.000 0.268 140 T C 2.231 176.874 174.700 -0.094 0.000 1.037 140 T CA 1.730 63.804 62.100 -0.043 0.000 1.144 140 T CB -0.621 68.236 68.868 -0.019 0.000 0.864 140 T HN 0.407 nan 8.240 nan 0.000 0.444 141 S N 1.466 117.086 115.700 -0.134 0.000 2.442 141 S HA -0.006 4.464 4.470 0.001 0.000 0.236 141 S C 1.996 176.486 174.600 -0.183 0.000 1.007 141 S CA 0.714 58.829 58.200 -0.141 0.000 0.965 141 S CB -0.714 62.414 63.200 -0.120 0.000 0.773 141 S HN 0.421 nan 8.310 nan 0.000 0.504 142 L N 0.547 121.609 121.223 -0.268 0.000 2.022 142 L HA 0.192 4.532 4.340 0.001 0.000 0.204 142 L C 0.706 177.508 176.870 -0.113 0.000 1.076 142 L CA 1.136 55.846 54.840 -0.216 0.000 0.749 142 L CB -0.217 41.681 42.059 -0.269 0.000 0.903 142 L HN 0.327 nan 8.230 nan 0.000 0.439 143 D N -1.053 119.293 120.400 -0.091 0.000 2.358 143 D HA 0.293 4.933 4.640 0.001 0.000 0.253 143 D C 0.419 176.668 176.300 -0.086 0.000 1.288 143 D CA -0.014 53.941 54.000 -0.074 0.000 0.950 143 D CB 1.924 42.688 40.800 -0.061 0.000 1.197 143 D HN 0.099 nan 8.370 nan 0.000 0.550 144 A N 2.327 125.097 122.820 -0.083 0.000 2.019 144 A HA 0.018 4.338 4.320 0.001 0.000 0.219 144 A C 1.919 179.424 177.584 -0.131 0.000 1.164 144 A CA 1.701 53.682 52.037 -0.094 0.000 0.644 144 A CB -0.227 18.732 19.000 -0.069 0.000 0.805 144 A HN 0.543 nan 8.150 nan 0.000 0.449 145 G N -1.016 107.718 108.800 -0.110 0.000 2.572 145 G HA2 0.094 4.054 3.960 0.001 0.000 0.216 145 G HA3 0.094 4.054 3.960 0.001 0.000 0.216 145 G C 1.317 176.116 174.900 -0.169 0.000 1.133 145 G CA 0.691 45.723 45.100 -0.113 0.000 0.791 145 G HN 0.437 nan 8.290 nan 0.000 0.538 146 L N 0.315 121.437 121.223 -0.169 0.000 2.556 146 L HA 0.247 4.587 4.340 0.001 0.000 0.226 146 L C 0.151 176.874 176.870 -0.245 0.000 1.089 146 L CA -0.065 54.689 54.840 -0.143 0.000 0.864 146 L CB 0.796 42.813 42.059 -0.069 0.000 1.067 146 L HN -0.099 nan 8.230 nan 0.000 0.477 147 V N 0.200 119.928 119.914 -0.309 0.000 2.364 147 V HA 0.166 4.287 4.120 0.001 0.000 0.272 147 V C -0.787 175.059 176.094 -0.413 0.000 1.036 147 V CA -0.450 61.703 62.300 -0.244 0.000 0.880 147 V CB 0.684 32.446 31.823 -0.101 0.000 0.991 147 V HN 0.198 nan 8.190 nan 0.000 0.460 148 H N 2.545 121.600 119.070 -0.024 0.000 2.539 148 H HA 0.553 5.109 4.556 0.001 0.000 0.332 148 H C -0.500 174.824 175.328 -0.007 0.000 1.031 148 H CA -0.658 55.380 56.048 -0.016 0.000 1.206 148 H CB 1.749 31.495 29.762 -0.026 0.000 1.446 148 H HN 0.411 nan 8.280 nan 0.000 0.496 149 V N 2.931 122.904 119.914 0.098 0.000 2.348 149 V HA 0.525 4.646 4.120 0.001 0.000 0.270 149 V C 0.311 176.444 176.094 0.065 0.000 1.037 149 V CA -0.530 61.812 62.300 0.070 0.000 0.872 149 V CB 0.579 32.434 31.823 0.054 0.000 1.002 149 V HN 0.951 nan 8.190 nan 0.000 0.464 150 A N 4.091 126.943 122.820 0.053 0.000 2.312 150 A HA 0.811 5.132 4.320 0.001 0.000 0.328 150 A C 1.041 178.646 177.584 0.035 0.000 1.158 150 A CA 0.124 52.185 52.037 0.040 0.000 0.821 150 A CB 1.525 20.543 19.000 0.030 0.000 1.170 150 A HN 1.043 nan 8.150 nan 0.000 0.490 151 A N 1.219 124.057 122.820 0.031 0.000 1.984 151 A HA 0.377 4.698 4.320 0.001 0.000 0.214 151 A C 0.482 178.082 177.584 0.026 0.000 1.173 151 A CA 1.568 53.622 52.037 0.028 0.000 0.673 151 A CB -0.225 18.790 19.000 0.025 0.000 0.830 151 A HN 0.928 nan 8.150 nan 0.000 0.453 152 D N -4.001 116.414 120.400 0.025 0.000 2.643 152 D HA 0.305 4.945 4.640 0.001 0.000 0.283 152 D C 0.487 176.802 176.300 0.026 0.000 1.242 152 D CA -0.245 53.770 54.000 0.024 0.000 0.863 152 D CB 0.632 41.445 40.800 0.023 0.000 1.382 152 D HN -0.186 nan 8.370 nan 0.000 0.444 153 V N 0.453 120.383 119.914 0.027 0.000 2.282 153 V HA -0.232 3.889 4.120 0.001 0.000 0.249 153 V C 2.588 178.701 176.094 0.032 0.000 1.057 153 V CA 3.000 65.318 62.300 0.031 0.000 1.032 153 V CB -1.142 30.701 31.823 0.033 0.000 0.645 153 V HN 0.799 nan 8.190 nan 0.000 0.447 154 A N 0.442 123.281 122.820 0.031 0.000 1.892 154 A HA -0.187 4.133 4.320 0.001 0.000 0.218 154 A C 2.381 179.980 177.584 0.024 0.000 1.188 154 A CA 2.178 54.234 52.037 0.032 0.000 0.631 154 A CB -1.269 17.749 19.000 0.030 0.000 0.822 154 A HN 0.580 nan 8.150 nan 0.000 0.447 155 G N -1.487 107.326 108.800 0.021 0.000 2.534 155 G HA2 0.159 4.120 3.960 0.001 0.000 0.217 155 G HA3 0.159 4.120 3.960 0.001 0.000 0.217 155 G C 1.446 176.351 174.900 0.008 0.000 1.128 155 G CA 1.265 46.375 45.100 0.016 0.000 0.784 155 G HN 0.789 nan 8.290 nan 0.000 0.542 156 A N 0.784 123.611 122.820 0.012 0.000 1.901 156 A HA 0.278 4.598 4.320 0.001 0.000 0.210 156 A C 2.240 179.824 177.584 -0.001 0.000 1.208 156 A CA 0.507 52.546 52.037 0.003 0.000 0.644 156 A CB -0.145 18.864 19.000 0.015 0.000 0.863 156 A HN 0.182 nan 8.150 nan 0.000 0.454 157 I N 0.713 121.296 120.570 0.023 0.000 2.194 157 I HA -0.303 3.868 4.170 0.001 0.000 0.246 157 I C 2.926 179.049 176.117 0.009 0.000 1.093 157 I CA 1.611 62.930 61.300 0.032 0.000 1.355 157 I CB -1.549 36.437 38.000 -0.025 0.000 1.046 157 I HN 0.374 nan 8.210 nan 0.000 0.413 158 A N 1.036 123.855 122.820 -0.001 0.000 1.851 158 A HA -0.202 4.118 4.320 0.001 0.000 0.216 158 A C 2.592 180.153 177.584 -0.039 0.000 1.195 158 A CA 2.523 54.558 52.037 -0.004 0.000 0.622 158 A CB -1.063 17.939 19.000 0.003 0.000 0.831 158 A HN 0.429 nan 8.150 nan 0.000 0.444 159 A N -0.911 121.868 122.820 -0.068 0.000 1.986 159 A HA -0.032 4.289 4.320 0.001 0.000 0.220 159 A C 2.232 179.694 177.584 -0.205 0.000 1.171 159 A CA 1.943 53.886 52.037 -0.156 0.000 0.640 159 A CB -0.880 18.019 19.000 -0.168 0.000 0.811 159 A HN 0.430 nan 8.150 nan 0.000 0.451 160 V N -0.276 119.542 119.914 -0.161 0.000 2.379 160 V HA -0.235 3.885 4.120 0.001 0.000 0.245 160 V C 2.428 178.372 176.094 -0.250 0.000 1.044 160 V CA 2.284 64.429 62.300 -0.257 0.000 1.036 160 V CB -0.570 31.045 31.823 -0.347 0.000 0.664 160 V HN 0.560 nan 8.190 nan 0.000 0.453 161 K N -0.167 120.195 120.400 -0.064 0.000 2.057 161 K HA -0.222 4.099 4.320 0.001 0.000 0.207 161 K C 2.119 178.705 176.600 -0.023 0.000 1.049 161 K CA 1.601 57.919 56.287 0.051 0.000 0.931 161 K CB -0.206 32.379 32.500 0.142 0.000 0.714 161 K HN 0.502 nan 8.250 nan 0.000 0.440 162 Q N 0.201 119.965 119.800 -0.060 0.000 2.488 162 Q HA -0.012 4.328 4.340 0.001 0.000 0.211 162 Q C 1.561 177.497 176.000 -0.107 0.000 0.967 162 Q CA 0.566 56.327 55.803 -0.070 0.000 0.926 162 Q CB 0.201 28.895 28.738 -0.073 0.000 0.992 162 Q HN 0.293 nan 8.270 nan 0.000 0.506 163 L N -1.085 120.045 121.223 -0.154 0.000 2.425 163 L HA 0.033 4.373 4.340 0.001 0.000 0.215 163 L C 1.690 178.480 176.870 -0.134 0.000 1.065 163 L CA 0.178 54.922 54.840 -0.160 0.000 0.842 163 L CB 0.108 42.034 42.059 -0.222 0.000 1.033 163 L HN 0.189 nan 8.230 nan 0.000 0.474 164 L N 0.002 121.132 121.223 -0.156 0.000 2.141 164 L HA -0.119 4.221 4.340 0.001 0.000 0.209 164 L C 2.698 179.530 176.870 -0.064 0.000 1.094 164 L CA 1.080 55.840 54.840 -0.134 0.000 0.763 164 L CB -0.645 41.312 42.059 -0.170 0.000 0.908 164 L HN 0.228 nan 8.230 nan 0.000 0.437 165 A N 0.281 123.076 122.820 -0.042 0.000 2.119 165 A HA 0.029 4.349 4.320 0.001 0.000 0.217 165 A C 1.668 179.241 177.584 -0.019 0.000 1.153 165 A CA 1.314 53.342 52.037 -0.016 0.000 0.692 165 A CB -0.576 18.423 19.000 -0.003 0.000 0.799 165 A HN 0.311 nan 8.150 nan 0.000 0.458 166 K N 0.000 120.382 120.400 -0.030 0.000 2.780 166 K HA 0.000 4.320 4.320 0.001 0.000 0.191 166 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 166 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543