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 3fkb_1_D DATA FIRST_RESID 7 DATA SEQUENCE NKERTFLAVK PDGVARGLVG EIIARYEKKG FVLVGLKQLV PTKDLAESHY DATA SEQUENCE AEHKERPFFG GLVSFITSGP VVAMVFEGKG VVASARLMIG VTNPLASAPG DATA SEQUENCE SIRGDFGVDV GRNIIGGSDS VESANREIAL WFKPEELLTE VKPNPNLYE 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.424 175.510 -0.143 0.000 1.280 7 N CA 0.000 52.882 53.050 -0.279 0.000 0.885 7 N CB 0.000 38.147 38.487 -0.567 0.000 1.341 8 K N 1.126 121.480 120.400 -0.078 0.000 2.372 8 K HA 0.197 4.522 4.320 0.008 0.000 0.200 8 K C 0.089 176.677 176.600 -0.020 0.000 1.022 8 K CA -0.009 56.254 56.287 -0.040 0.000 1.125 8 K CB 0.520 32.996 32.500 -0.039 0.000 0.855 8 K HN 0.367 nan 8.250 nan 0.000 0.524 9 E N 1.328 121.520 120.200 -0.012 0.000 2.415 9 E HA -0.011 4.343 4.350 0.008 0.000 0.262 9 E C -0.632 175.952 176.600 -0.025 0.000 1.038 9 E CA 0.364 56.756 56.400 -0.013 0.000 0.921 9 E CB 0.593 30.290 29.700 -0.005 0.000 0.950 9 E HN 0.007 nan 8.360 nan 0.000 0.438 10 R N 1.666 122.145 120.500 -0.034 0.000 2.795 10 R HA 0.440 4.784 4.340 0.008 0.000 0.275 10 R C -0.984 175.289 176.300 -0.045 0.000 0.981 10 R CA -0.780 55.291 56.100 -0.048 0.000 0.917 10 R CB 2.366 32.641 30.300 -0.042 0.000 1.202 10 R HN 0.485 nan 8.270 nan 0.000 0.469 11 T N 0.781 115.298 114.554 -0.062 0.000 2.896 11 T HA 0.520 4.875 4.350 0.008 0.000 0.297 11 T C -1.767 172.937 174.700 0.006 0.000 1.108 11 T CA -0.560 61.521 62.100 -0.031 0.000 1.004 11 T CB 1.029 69.837 68.868 -0.101 0.000 1.159 11 T HN 0.361 nan 8.240 nan 0.000 0.499 12 F N 4.277 124.182 119.950 -0.075 0.000 2.415 12 F HA 0.758 5.286 4.527 0.002 0.000 0.348 12 F C -1.458 174.274 175.800 -0.114 0.000 1.119 12 F CA -0.927 57.019 58.000 -0.090 0.000 1.069 12 F CB 0.631 39.592 39.000 -0.065 0.000 1.124 12 F HN 0.399 nan 8.300 nan 0.000 0.472 13 L N 6.080 126.691 121.223 -1.021 0.000 2.365 13 L HA 0.784 5.128 4.340 0.008 0.000 0.273 13 L C -0.787 175.421 176.870 -1.104 0.000 1.000 13 L CA -1.039 53.331 54.840 -0.782 0.000 0.819 13 L CB 1.962 43.745 42.059 -0.459 0.000 1.284 13 L HN 0.769 nan 8.230 nan 0.000 0.418 14 A N 3.162 125.548 122.820 -0.724 0.000 2.311 14 A HA 0.684 5.009 4.320 0.008 0.000 0.306 14 A C -0.705 176.760 177.584 -0.199 0.000 1.189 14 A CA -0.494 51.209 52.037 -0.557 0.000 0.791 14 A CB 1.352 20.042 19.000 -0.517 0.000 1.172 14 A HN 0.379 nan 8.150 nan 0.000 0.481 15 V N 4.512 124.345 119.914 -0.135 0.000 2.405 15 V HA 0.099 4.224 4.120 0.008 0.000 0.264 15 V C 0.605 176.702 176.094 0.006 0.000 1.048 15 V CA -0.159 62.124 62.300 -0.028 0.000 0.966 15 V CB 0.249 32.064 31.823 -0.013 0.000 1.015 15 V HN 0.904 nan 8.190 nan 0.000 0.477 16 K N 5.791 126.230 120.400 0.066 0.000 2.187 16 K HA 0.158 4.483 4.320 0.008 0.000 0.247 16 K C -1.509 175.127 176.600 0.060 0.000 1.019 16 K CA -1.218 55.133 56.287 0.108 0.000 0.893 16 K CB 0.186 32.822 32.500 0.226 0.000 1.025 16 K HN 0.255 nan 8.250 nan 0.000 0.500 17 P HA -0.257 nan 4.420 nan 0.000 0.217 17 P C 0.586 177.900 177.300 0.023 0.000 1.151 17 P CA 1.569 64.582 63.100 -0.145 0.000 0.849 17 P CB 0.054 31.418 31.700 -0.560 0.000 0.787 18 D N -1.312 119.232 120.400 0.239 0.000 2.144 18 D HA -0.087 4.557 4.640 0.008 0.000 0.200 18 D C 2.207 178.576 176.300 0.115 0.000 0.978 18 D CA 1.646 55.804 54.000 0.264 0.000 0.833 18 D CB -1.496 39.504 40.800 0.333 0.000 0.961 18 D HN 0.150 nan 8.370 nan 0.000 0.470 19 G N 0.998 109.853 108.800 0.092 0.000 2.402 19 G HA2 -0.163 3.801 3.960 0.008 0.000 0.216 19 G HA3 -0.163 3.801 3.960 0.008 0.000 0.216 19 G C 1.923 176.820 174.900 -0.004 0.000 1.162 19 G CA 1.111 46.227 45.100 0.027 0.000 0.777 19 G HN 0.289 nan 8.290 nan 0.000 0.539 20 V N 1.552 121.470 119.914 0.008 0.000 2.307 20 V HA -0.094 4.031 4.120 0.008 0.000 0.245 20 V C 3.314 179.403 176.094 -0.007 0.000 1.045 20 V CA 1.936 64.233 62.300 -0.006 0.000 1.024 20 V CB -0.843 30.976 31.823 -0.007 0.000 0.651 20 V HN 0.451 nan 8.190 nan 0.000 0.449 21 A N -0.057 122.768 122.820 0.007 0.000 2.019 21 A HA -0.182 4.142 4.320 0.008 0.000 0.219 21 A C 2.235 179.821 177.584 0.004 0.000 1.164 21 A CA 1.448 53.492 52.037 0.011 0.000 0.644 21 A CB -0.437 18.584 19.000 0.033 0.000 0.805 21 A HN 0.548 nan 8.150 nan 0.000 0.449 22 R N -1.103 119.394 120.500 -0.004 0.000 2.334 22 R HA 0.234 4.578 4.340 0.008 0.000 0.220 22 R C 0.943 177.207 176.300 -0.060 0.000 0.917 22 R CA 0.410 56.495 56.100 -0.025 0.000 1.073 22 R CB -0.112 30.172 30.300 -0.027 0.000 1.056 22 R HN 0.597 nan 8.270 nan 0.000 0.506 23 G N 1.522 110.290 108.800 -0.053 0.000 2.314 23 G HA2 -0.247 3.717 3.960 0.008 0.000 0.292 23 G HA3 -0.247 3.717 3.960 0.008 0.000 0.292 23 G C 0.291 175.124 174.900 -0.111 0.000 1.059 23 G CA -0.059 45.003 45.100 -0.063 0.000 0.982 23 G HN 0.344 nan 8.290 nan 0.000 0.505 24 L N -0.575 120.566 121.223 -0.136 0.000 2.728 24 L HA 0.156 4.500 4.340 0.008 0.000 0.238 24 L C 2.438 179.240 176.870 -0.114 0.000 1.143 24 L CA -0.216 54.496 54.840 -0.213 0.000 0.937 24 L CB 0.385 42.247 42.059 -0.329 0.000 1.225 24 L HN 0.226 nan 8.230 nan 0.000 0.507 25 V N 0.644 120.525 119.914 -0.055 0.000 2.261 25 V HA -0.222 3.903 4.120 0.008 0.000 0.246 25 V C 2.605 178.706 176.094 0.013 0.000 1.047 25 V CA 2.387 64.682 62.300 -0.008 0.000 1.015 25 V CB -1.038 30.786 31.823 0.002 0.000 0.642 25 V HN 0.587 nan 8.190 nan 0.000 0.446 26 G N -0.261 108.539 108.800 0.000 0.000 2.418 26 G HA2 -0.322 3.642 3.960 0.008 0.000 0.217 26 G HA3 -0.322 3.642 3.960 0.008 0.000 0.217 26 G C 1.485 176.396 174.900 0.018 0.000 1.158 26 G CA 1.102 46.213 45.100 0.018 0.000 0.771 26 G HN 0.565 nan 8.290 nan 0.000 0.545 27 E N 0.774 120.961 120.200 -0.021 0.000 2.058 27 E HA -0.138 4.217 4.350 0.008 0.000 0.194 27 E C 2.367 178.975 176.600 0.013 0.000 0.997 27 E CA 1.167 57.556 56.400 -0.018 0.000 0.801 27 E CB -0.438 29.199 29.700 -0.105 0.000 0.746 27 E HN 0.516 nan 8.360 nan 0.000 0.450 28 I N 0.125 120.707 120.570 0.020 0.000 2.202 28 I HA -0.230 3.945 4.170 0.008 0.000 0.242 28 I C 2.404 178.616 176.117 0.159 0.000 1.091 28 I CA 1.082 62.431 61.300 0.082 0.000 1.368 28 I CB -0.267 37.803 38.000 0.117 0.000 1.058 28 I HN 0.174 nan 8.210 nan 0.000 0.410 29 I N 0.813 121.493 120.570 0.184 0.000 2.264 29 I HA -0.301 3.873 4.170 0.008 0.000 0.248 29 I C 2.786 179.019 176.117 0.193 0.000 1.111 29 I CA 1.330 62.797 61.300 0.277 0.000 1.382 29 I CB -0.478 37.663 38.000 0.236 0.000 1.060 29 I HN 0.202 nan 8.210 nan 0.000 0.418 30 A N 0.857 123.735 122.820 0.097 0.000 1.933 30 A HA -0.204 4.120 4.320 0.008 0.000 0.218 30 A C 2.387 179.962 177.584 -0.015 0.000 1.175 30 A CA 1.413 53.479 52.037 0.049 0.000 0.628 30 A CB -0.541 18.476 19.000 0.028 0.000 0.814 30 A HN 0.320 nan 8.150 nan 0.000 0.444 31 R N -1.890 118.561 120.500 -0.082 0.000 2.091 31 R HA -0.164 4.180 4.340 0.008 0.000 0.238 31 R C 1.937 178.038 176.300 -0.332 0.000 1.136 31 R CA 1.861 57.825 56.100 -0.228 0.000 0.959 31 R CB -0.472 29.625 30.300 -0.338 0.000 0.856 31 R HN 0.669 nan 8.270 nan 0.000 0.437 32 Y N 0.786 120.975 120.300 -0.184 0.000 2.314 32 Y HA -0.082 4.470 4.550 0.004 0.000 0.293 32 Y C 2.134 177.914 175.900 -0.201 0.000 1.129 32 Y CA 0.936 58.819 58.100 -0.363 0.000 1.201 32 Y CB -0.062 37.717 38.460 -1.136 0.000 0.999 32 Y HN 0.114 nan 8.280 nan 0.000 0.541 33 E N 0.212 120.458 120.200 0.077 0.000 2.047 33 E HA -0.178 4.176 4.350 0.008 0.000 0.191 33 E C 1.961 178.572 176.600 0.019 0.000 0.987 33 E CA 1.072 57.553 56.400 0.135 0.000 0.799 33 E CB -0.101 29.689 29.700 0.150 0.000 0.752 33 E HN 0.415 nan 8.360 nan 0.000 0.449 34 K N 0.815 121.196 120.400 -0.033 0.000 2.147 34 K HA -0.172 4.152 4.320 0.008 0.000 0.205 34 K C 2.090 178.611 176.600 -0.133 0.000 1.049 34 K CA 0.999 57.242 56.287 -0.072 0.000 0.936 34 K CB -0.034 32.421 32.500 -0.075 0.000 0.722 34 K HN -0.143 nan 8.250 nan 0.000 0.446 35 K N -0.055 120.235 120.400 -0.182 0.000 2.211 35 K HA -0.111 4.214 4.320 0.008 0.000 0.203 35 K C 1.041 177.380 176.600 -0.435 0.000 1.050 35 K CA 1.652 57.755 56.287 -0.306 0.000 0.945 35 K CB 0.084 32.385 32.500 -0.332 0.000 0.732 35 K HN 0.290 nan 8.250 nan 0.000 0.451 36 G N -1.802 106.809 108.800 -0.315 0.000 2.192 36 G HA2 -0.160 3.804 3.960 0.008 0.000 0.193 36 G HA3 -0.160 3.804 3.960 0.008 0.000 0.193 36 G C -0.243 174.568 174.900 -0.148 0.000 0.999 36 G CA -0.181 44.752 45.100 -0.278 0.000 0.659 36 G HN 0.109 nan 8.290 nan 0.000 0.503 37 F N 0.977 120.993 119.950 0.109 0.000 2.399 37 F HA 0.607 5.138 4.527 0.006 0.000 0.342 37 F C 0.905 176.927 175.800 0.370 0.000 1.106 37 F CA -1.071 57.063 58.000 0.224 0.000 1.196 37 F CB 1.528 40.632 39.000 0.172 0.000 1.163 37 F HN -0.052 nan 8.300 nan 0.000 0.547 38 V N 4.591 124.833 119.914 0.547 0.000 2.439 38 V HA 0.206 4.331 4.120 0.008 0.000 0.282 38 V C -0.273 175.900 176.094 0.133 0.000 1.039 38 V CA -0.896 61.599 62.300 0.324 0.000 0.913 38 V CB 1.516 33.450 31.823 0.185 0.000 0.983 38 V HN 0.509 nan 8.190 nan 0.000 0.460 39 L N 6.779 127.938 121.223 -0.106 0.000 2.369 39 L HA 0.265 4.610 4.340 0.008 0.000 0.279 39 L C 0.807 177.469 176.870 -0.347 0.000 1.108 39 L CA 0.607 55.082 54.840 -0.608 0.000 0.852 39 L CB 1.155 42.929 42.059 -0.476 0.000 1.169 39 L HN 0.619 nan 8.230 nan 0.000 0.452 40 V N 1.894 121.573 119.914 -0.393 0.000 3.528 40 V HA 0.685 4.809 4.120 0.008 0.000 0.294 40 V C 0.567 176.451 176.094 -0.349 0.000 1.404 40 V CA 0.442 62.579 62.300 -0.273 0.000 1.065 40 V CB -0.130 31.573 31.823 -0.200 0.000 0.904 40 V HN 0.807 nan 8.190 nan 0.000 0.435 41 G N 0.559 109.069 108.800 -0.484 0.000 2.766 41 G HA2 0.645 4.610 3.960 0.008 0.000 0.297 41 G HA3 0.645 4.610 3.960 0.008 0.000 0.297 41 G C -2.179 172.492 174.900 -0.382 0.000 1.431 41 G CA -0.517 44.199 45.100 -0.639 0.000 1.042 41 G HN 0.476 nan 8.290 nan 0.000 0.542 42 L N 1.463 122.695 121.223 0.015 0.000 2.565 42 L HA 0.880 5.225 4.340 0.008 0.000 0.261 42 L C -1.038 175.995 176.870 0.272 0.000 0.932 42 L CA -0.636 54.301 54.840 0.161 0.000 0.878 42 L CB 2.053 44.111 42.059 -0.002 0.000 1.333 42 L HN 0.917 nan 8.230 nan 0.000 0.409 43 K N 3.100 123.641 120.400 0.235 0.000 2.598 43 K HA 0.516 4.840 4.320 0.008 0.000 0.271 43 K C -1.978 174.661 176.600 0.066 0.000 0.947 43 K CA -0.902 55.457 56.287 0.121 0.000 0.854 43 K CB 1.586 34.132 32.500 0.076 0.000 1.401 43 K HN 0.616 nan 8.250 nan 0.000 0.415 44 Q N 3.247 123.072 119.800 0.043 0.000 2.274 44 Q HA 0.734 5.079 4.340 0.008 0.000 0.260 44 Q C -1.256 174.759 176.000 0.026 0.000 0.974 44 Q CA -0.919 54.904 55.803 0.034 0.000 0.876 44 Q CB 1.348 30.099 28.738 0.023 0.000 1.297 44 Q HN 0.715 nan 8.270 nan 0.000 0.446 45 L N -0.517 120.729 121.223 0.038 0.000 2.775 45 L HA 0.655 5.000 4.340 0.008 0.000 0.263 45 L C -1.597 175.287 176.870 0.024 0.000 1.017 45 L CA -1.243 53.609 54.840 0.020 0.000 0.891 45 L CB 1.552 43.617 42.059 0.010 0.000 1.482 45 L HN 0.326 nan 8.230 nan 0.000 0.410 46 V N 1.508 121.417 119.914 -0.008 0.000 2.318 46 V HA 0.424 4.549 4.120 0.008 0.000 0.271 46 V C -2.003 174.065 176.094 -0.043 0.000 1.030 46 V CA -1.293 60.995 62.300 -0.021 0.000 0.844 46 V CB 0.724 32.526 31.823 -0.035 0.000 1.015 46 V HN 0.660 nan 8.190 nan 0.000 0.460 47 P HA 0.166 nan 4.420 nan 0.000 0.267 47 P C 0.249 177.481 177.300 -0.113 0.000 1.200 47 P CA 0.121 63.150 63.100 -0.118 0.000 0.772 47 P CB 0.332 31.990 31.700 -0.070 0.000 0.855 48 T N -1.171 113.290 114.554 -0.155 0.000 2.902 48 T HA 0.255 4.610 4.350 0.008 0.000 0.280 48 T C 1.163 175.806 174.700 -0.096 0.000 0.992 48 T CA -0.768 61.265 62.100 -0.112 0.000 1.015 48 T CB 1.162 69.959 68.868 -0.118 0.000 1.044 48 T HN 0.297 nan 8.240 nan 0.000 0.520 49 K N 0.677 121.039 120.400 -0.063 0.000 2.032 49 K HA -0.207 4.118 4.320 0.008 0.000 0.209 49 K C 1.929 178.508 176.600 -0.034 0.000 1.048 49 K CA 2.152 58.415 56.287 -0.040 0.000 0.927 49 K CB -0.378 32.106 32.500 -0.027 0.000 0.712 49 K HN 0.829 nan 8.250 nan 0.000 0.441 50 D N 1.007 121.377 120.400 -0.050 0.000 2.117 50 D HA -0.223 4.422 4.640 0.008 0.000 0.197 50 D C 2.110 178.360 176.300 -0.083 0.000 0.987 50 D CA 0.995 54.967 54.000 -0.046 0.000 0.829 50 D CB -0.501 40.263 40.800 -0.060 0.000 0.961 50 D HN 0.245 nan 8.370 nan 0.000 0.460 51 L N 1.358 122.477 121.223 -0.175 0.000 2.046 51 L HA -0.021 4.323 4.340 0.008 0.000 0.208 51 L C 2.504 179.241 176.870 -0.221 0.000 1.077 51 L CA 2.117 56.762 54.840 -0.325 0.000 0.747 51 L CB -1.035 40.694 42.059 -0.551 0.000 0.896 51 L HN 0.119 nan 8.230 nan 0.000 0.432 52 A N -0.639 122.129 122.820 -0.087 0.000 1.877 52 A HA -0.212 4.112 4.320 0.008 0.000 0.216 52 A C 2.143 179.884 177.584 0.262 0.000 1.186 52 A CA 1.788 53.904 52.037 0.131 0.000 0.620 52 A CB -0.663 18.416 19.000 0.133 0.000 0.822 52 A HN 0.632 nan 8.150 nan 0.000 0.443 53 E N -0.547 119.761 120.200 0.181 0.000 2.150 53 E HA -0.131 4.224 4.350 0.008 0.000 0.193 53 E C 2.221 179.008 176.600 0.312 0.000 0.985 53 E CA 1.131 57.738 56.400 0.344 0.000 0.814 53 E CB -0.178 29.695 29.700 0.287 0.000 0.752 53 E HN 0.590 nan 8.360 nan 0.000 0.466 54 S N 0.181 115.967 115.700 0.143 0.000 2.371 54 S HA -0.201 4.273 4.470 0.008 0.000 0.224 54 S C 2.007 176.659 174.600 0.086 0.000 1.029 54 S CA 1.351 59.596 58.200 0.075 0.000 0.978 54 S CB -0.193 62.998 63.200 -0.016 0.000 0.833 54 S HN 0.379 nan 8.310 nan 0.000 0.466 55 H N -0.266 118.796 119.070 -0.012 0.000 2.319 55 H HA -0.050 4.517 4.556 0.018 0.000 0.299 55 H C 0.526 175.814 175.328 -0.068 0.000 1.092 55 H CA 2.184 58.199 56.048 -0.055 0.000 1.302 55 H CB -0.320 29.403 29.762 -0.065 0.000 1.373 55 H HN 0.527 nan 8.280 nan 0.000 0.497 56 Y N -0.021 120.452 120.300 0.289 0.000 2.718 56 Y HA 0.399 4.950 4.550 0.002 0.000 0.322 56 Y C 1.877 177.957 175.900 0.299 0.000 1.122 56 Y CA 0.175 58.483 58.100 0.347 0.000 1.348 56 Y CB -0.472 38.347 38.460 0.600 0.000 1.174 56 Y HN 0.374 nan 8.280 nan 0.000 0.523 57 A N 0.577 123.521 122.820 0.207 0.000 1.986 57 A HA -0.291 4.034 4.320 0.008 0.000 0.220 57 A C 2.176 179.699 177.584 -0.102 0.000 1.171 57 A CA 2.079 54.142 52.037 0.044 0.000 0.640 57 A CB -0.451 18.549 19.000 -0.000 0.000 0.811 57 A HN 0.692 nan 8.150 nan 0.000 0.451 58 E N -1.194 118.915 120.200 -0.152 0.000 2.333 58 E HA -0.215 4.140 4.350 0.008 0.000 0.198 58 E C 0.965 177.361 176.600 -0.340 0.000 1.007 58 E CA 1.322 57.554 56.400 -0.280 0.000 0.845 58 E CB -0.430 29.052 29.700 -0.364 0.000 0.766 58 E HN 0.787 nan 8.360 nan 0.000 0.507 59 H N 0.899 119.978 119.070 0.015 0.000 2.652 59 H HA 0.130 4.689 4.556 0.006 0.000 0.274 59 H C 1.507 176.577 175.328 -0.429 0.000 1.021 59 H CA 0.782 56.802 56.048 -0.047 0.000 1.187 59 H CB 0.355 30.260 29.762 0.238 0.000 1.505 59 H HN 0.355 nan 8.280 nan 0.000 0.530 60 K N 1.131 121.074 120.400 -0.762 0.000 2.218 60 K HA -0.139 4.185 4.320 0.008 0.000 0.205 60 K C 0.945 177.066 176.600 -0.799 0.000 1.046 60 K CA 1.387 56.709 56.287 -1.607 0.000 0.933 60 K CB 0.204 32.080 32.500 -1.040 0.000 0.728 60 K HN 0.034 nan 8.250 nan 0.000 0.454 61 E N 0.956 120.903 120.200 -0.422 0.000 2.442 61 E HA 0.046 4.401 4.350 0.008 0.000 0.195 61 E C 0.091 176.565 176.600 -0.210 0.000 1.030 61 E CA 0.232 56.484 56.400 -0.247 0.000 0.869 61 E CB 0.241 29.841 29.700 -0.166 0.000 0.857 61 E HN 0.373 nan 8.360 nan 0.000 0.505 62 R N 1.038 121.363 120.500 -0.291 0.000 2.539 62 R HA 0.128 4.472 4.340 0.008 0.000 0.275 62 R C -1.579 174.511 176.300 -0.351 0.000 1.077 62 R CA -1.468 54.400 56.100 -0.388 0.000 1.097 62 R CB 0.046 29.890 30.300 -0.759 0.000 1.018 62 R HN -0.196 nan 8.270 nan 0.000 0.483 63 P HA -0.197 nan 4.420 nan 0.000 0.216 63 P C 0.585 177.885 177.300 0.001 0.000 1.150 63 P CA 1.400 64.464 63.100 -0.061 0.000 0.843 63 P CB 0.032 31.745 31.700 0.021 0.000 0.787 64 F N -4.310 115.689 119.950 0.082 0.000 2.797 64 F HA 0.231 4.762 4.527 0.006 0.000 0.302 64 F C 1.769 177.626 175.800 0.095 0.000 1.130 64 F CA -0.500 57.534 58.000 0.056 0.000 1.387 64 F CB -1.228 37.773 39.000 0.002 0.000 1.107 64 F HN -0.223 nan 8.300 nan 0.000 0.577 65 F N 2.607 122.436 119.950 -0.202 0.000 2.120 65 F HA -0.021 4.513 4.527 0.011 0.000 0.300 65 F C 2.346 178.183 175.800 0.062 0.000 1.095 65 F CA 1.593 59.561 58.000 -0.053 0.000 1.249 65 F CB -0.882 38.059 39.000 -0.099 0.000 0.995 65 F HN 0.104 nan 8.300 nan 0.000 0.480 66 G N -0.616 108.206 108.800 0.037 0.000 2.446 66 G HA2 -0.235 3.730 3.960 0.008 0.000 0.217 66 G HA3 -0.235 3.730 3.960 0.008 0.000 0.217 66 G C 1.945 176.814 174.900 -0.051 0.000 1.168 66 G CA 0.752 45.822 45.100 -0.049 0.000 0.771 66 G HN 0.630 nan 8.290 nan 0.000 0.551 67 G N 0.487 109.306 108.800 0.031 0.000 2.422 67 G HA2 -0.096 3.868 3.960 0.008 0.000 0.218 67 G HA3 -0.096 3.868 3.960 0.008 0.000 0.218 67 G C 1.748 176.679 174.900 0.051 0.000 1.140 67 G CA 0.751 45.881 45.100 0.049 0.000 0.775 67 G HN 0.456 nan 8.290 nan 0.000 0.545 68 L N 0.508 121.752 121.223 0.034 0.000 2.017 68 L HA -0.066 4.279 4.340 0.008 0.000 0.208 68 L C 2.804 179.646 176.870 -0.047 0.000 1.073 68 L CA 1.205 56.038 54.840 -0.011 0.000 0.745 68 L CB -0.245 41.813 42.059 -0.000 0.000 0.894 68 L HN 0.103 nan 8.230 nan 0.000 0.432 69 V N -0.409 119.392 119.914 -0.187 0.000 2.307 69 V HA -0.250 3.875 4.120 0.008 0.000 0.245 69 V C 2.655 178.731 176.094 -0.030 0.000 1.045 69 V CA 1.953 64.164 62.300 -0.149 0.000 1.024 69 V CB -0.383 31.221 31.823 -0.365 0.000 0.651 69 V HN 0.470 nan 8.190 nan 0.000 0.449 70 S N -0.364 115.324 115.700 -0.019 0.000 2.370 70 S HA -0.199 4.275 4.470 0.008 0.000 0.226 70 S C 1.782 176.425 174.600 0.071 0.000 1.033 70 S CA 1.904 60.119 58.200 0.024 0.000 1.011 70 S CB -0.436 62.788 63.200 0.039 0.000 0.852 70 S HN 0.589 nan 8.310 nan 0.000 0.457 71 F N 1.696 121.635 119.950 -0.018 0.000 2.113 71 F HA 0.095 4.636 4.527 0.023 0.000 0.297 71 F C 1.887 177.708 175.800 0.034 0.000 1.103 71 F CA 0.827 58.828 58.000 0.001 0.000 1.248 71 F CB -0.337 38.656 39.000 -0.012 0.000 0.999 71 F HN 0.120 nan 8.300 nan 0.000 0.475 72 I N 0.058 120.630 120.570 0.003 0.000 2.756 72 I HA -0.212 3.963 4.170 0.008 0.000 0.262 72 I C 1.632 177.717 176.117 -0.054 0.000 1.225 72 I CA 1.741 63.036 61.300 -0.008 0.000 1.472 72 I CB -0.305 37.873 38.000 0.296 0.000 1.094 72 I HN 0.376 nan 8.210 nan 0.000 0.454 73 T N -3.494 111.022 114.554 -0.063 0.000 3.069 73 T HA 0.079 4.434 4.350 0.008 0.000 0.252 73 T C 1.636 176.277 174.700 -0.098 0.000 1.053 73 T CA 0.386 62.449 62.100 -0.062 0.000 0.964 73 T CB -0.197 68.648 68.868 -0.038 0.000 1.005 73 T HN 0.386 nan 8.240 nan 0.000 0.532 74 S N 0.157 115.752 115.700 -0.175 0.000 2.522 74 S HA 0.502 4.977 4.470 0.008 0.000 0.227 74 S C 1.068 175.574 174.600 -0.156 0.000 0.986 74 S CA 0.121 58.226 58.200 -0.159 0.000 0.929 74 S CB -0.153 62.933 63.200 -0.189 0.000 0.769 74 S HN 0.897 nan 8.310 nan 0.000 0.529 75 G N 0.973 109.666 108.800 -0.179 0.000 2.548 75 G HA2 0.527 4.491 3.960 0.008 0.000 0.301 75 G HA3 0.527 4.491 3.960 0.008 0.000 0.301 75 G C -3.498 171.346 174.900 -0.093 0.000 1.349 75 G CA -1.117 43.909 45.100 -0.124 0.000 0.792 75 G HN 0.063 nan 8.290 nan 0.000 0.481 76 P HA 0.410 nan 4.420 nan 0.000 0.269 76 P C -0.626 176.665 177.300 -0.015 0.000 1.209 76 P CA -0.023 63.062 63.100 -0.025 0.000 0.776 76 P CB 1.722 33.413 31.700 -0.016 0.000 0.876 77 V N 3.273 123.203 119.914 0.026 0.000 2.735 77 V HA 0.259 4.384 4.120 0.008 0.000 0.310 77 V C 0.096 176.212 176.094 0.036 0.000 1.061 77 V CA -0.841 61.485 62.300 0.043 0.000 0.913 77 V CB 2.563 34.463 31.823 0.129 0.000 1.005 77 V HN 0.246 nan 8.190 nan 0.000 0.428 78 V N 3.711 123.623 119.914 -0.003 0.000 2.328 78 V HA 0.660 4.785 4.120 0.008 0.000 0.278 78 V C 0.471 176.520 176.094 -0.076 0.000 1.021 78 V CA -0.457 61.838 62.300 -0.009 0.000 0.838 78 V CB 1.335 33.157 31.823 -0.001 0.000 0.999 78 V HN 0.986 nan 8.190 nan 0.000 0.447 79 A N 7.623 130.419 122.820 -0.040 0.000 2.309 79 A HA 0.926 5.251 4.320 0.008 0.000 0.298 79 A C -0.282 177.348 177.584 0.076 0.000 1.165 79 A CA -0.339 51.633 52.037 -0.109 0.000 0.821 79 A CB 0.511 19.539 19.000 0.047 0.000 1.102 79 A HN 0.833 nan 8.150 nan 0.000 0.500 80 M N 1.836 121.330 119.600 -0.176 0.000 2.531 80 M HA 0.557 5.041 4.480 0.008 0.000 0.286 80 M C -1.385 174.741 176.300 -0.289 0.000 1.232 80 M CA -0.756 54.445 55.300 -0.166 0.000 0.877 80 M CB 2.466 34.959 32.600 -0.178 0.000 1.726 80 M HN 0.231 nan 8.290 nan 0.000 0.463 81 V N 1.865 121.523 119.914 -0.427 0.000 2.525 81 V HA 0.576 4.700 4.120 0.008 0.000 0.299 81 V C -1.424 174.383 176.094 -0.477 0.000 1.034 81 V CA -0.444 61.639 62.300 -0.361 0.000 0.863 81 V CB 1.773 33.338 31.823 -0.429 0.000 0.999 81 V HN 0.638 nan 8.190 nan 0.000 0.423 82 F N 2.381 122.187 119.950 -0.240 0.000 2.522 82 F HA 0.619 5.148 4.527 0.002 0.000 0.324 82 F C 0.272 175.972 175.800 -0.166 0.000 1.077 82 F CA -0.491 57.396 58.000 -0.189 0.000 0.944 82 F CB 2.008 40.849 39.000 -0.266 0.000 1.175 82 F HN 0.497 nan 8.300 nan 0.000 0.468 83 E N 1.402 121.687 120.200 0.143 0.000 2.238 83 E HA 0.729 5.084 4.350 0.008 0.000 0.267 83 E C -0.714 176.050 176.600 0.273 0.000 0.887 83 E CA -0.699 55.762 56.400 0.102 0.000 0.769 83 E CB 2.054 31.788 29.700 0.057 0.000 1.187 83 E HN 0.856 nan 8.360 nan 0.000 0.416 84 G N 2.754 111.690 108.800 0.226 0.000 2.328 84 G HA2 0.028 3.993 3.960 0.008 0.000 0.299 84 G HA3 0.028 3.993 3.960 0.008 0.000 0.299 84 G C -1.482 173.620 174.900 0.337 0.000 1.435 84 G CA -1.009 44.374 45.100 0.473 0.000 0.865 84 G HN 0.521 nan 8.290 nan 0.000 0.601 85 K N 0.123 120.762 120.400 0.398 0.000 2.484 85 K HA 0.406 4.730 4.320 0.008 0.000 0.280 85 K C 1.380 178.161 176.600 0.301 0.000 1.013 85 K CA 1.129 57.576 56.287 0.266 0.000 1.029 85 K CB 0.034 32.721 32.500 0.311 0.000 0.902 85 K HN 2.156 nan 8.250 nan 0.000 0.481 86 G N 2.988 111.881 108.800 0.155 0.000 2.296 86 G HA2 -0.285 3.679 3.960 0.008 0.000 0.282 86 G HA3 -0.285 3.679 3.960 0.008 0.000 0.282 86 G C 0.600 175.549 174.900 0.082 0.000 1.014 86 G CA 0.462 45.635 45.100 0.120 0.000 0.812 86 G HN 0.585 nan 8.290 nan 0.000 0.508 87 V N -0.645 119.229 119.914 -0.068 0.000 2.490 87 V HA -0.177 3.947 4.120 0.008 0.000 0.250 87 V C 2.735 178.654 176.094 -0.293 0.000 1.061 87 V CA 2.635 64.628 62.300 -0.513 0.000 1.064 87 V CB -0.106 31.223 31.823 -0.822 0.000 0.670 87 V HN 0.410 nan 8.190 nan 0.000 0.461 88 V N 0.589 120.425 119.914 -0.130 0.000 2.237 88 V HA -0.232 3.892 4.120 0.008 0.000 0.245 88 V C 2.803 178.886 176.094 -0.019 0.000 1.046 88 V CA 2.362 64.623 62.300 -0.067 0.000 1.007 88 V CB -1.305 30.505 31.823 -0.021 0.000 0.638 88 V HN 0.637 nan 8.190 nan 0.000 0.445 89 A N -0.958 121.870 122.820 0.013 0.000 1.929 89 A HA -0.186 4.139 4.320 0.008 0.000 0.216 89 A C 2.537 180.162 177.584 0.068 0.000 1.176 89 A CA 1.983 54.046 52.037 0.043 0.000 0.628 89 A CB -0.680 18.350 19.000 0.050 0.000 0.816 89 A HN 0.477 nan 8.150 nan 0.000 0.444 90 S N -0.177 115.579 115.700 0.093 0.000 2.356 90 S HA -0.047 4.427 4.470 0.008 0.000 0.223 90 S C 2.204 176.913 174.600 0.183 0.000 1.032 90 S CA 1.564 59.870 58.200 0.177 0.000 1.005 90 S CB -0.481 62.943 63.200 0.373 0.000 0.867 90 S HN 0.811 nan 8.310 nan 0.000 0.449 91 A N 2.283 125.172 122.820 0.114 0.000 1.940 91 A HA -0.093 4.232 4.320 0.008 0.000 0.219 91 A C 2.271 179.957 177.584 0.171 0.000 1.176 91 A CA 1.236 53.392 52.037 0.199 0.000 0.631 91 A CB -0.563 18.407 19.000 -0.049 0.000 0.814 91 A HN 0.503 nan 8.150 nan 0.000 0.446 92 R N -1.097 119.461 120.500 0.097 0.000 2.075 92 R HA -0.077 4.268 4.340 0.008 0.000 0.232 92 R C 2.064 178.415 176.300 0.085 0.000 1.126 92 R CA 1.323 57.476 56.100 0.088 0.000 0.963 92 R CB -1.157 29.185 30.300 0.069 0.000 0.858 92 R HN 0.524 nan 8.270 nan 0.000 0.435 93 L N 0.974 122.245 121.223 0.080 0.000 2.083 93 L HA -0.074 4.270 4.340 0.008 0.000 0.209 93 L C 2.242 179.141 176.870 0.048 0.000 1.083 93 L CA 1.600 56.476 54.840 0.060 0.000 0.752 93 L CB -0.337 41.758 42.059 0.060 0.000 0.899 93 L HN 0.092 nan 8.230 nan 0.000 0.433 94 M N -1.518 118.121 119.600 0.064 0.000 2.296 94 M HA -0.167 4.317 4.480 0.008 0.000 0.265 94 M C 2.073 178.383 176.300 0.016 0.000 1.064 94 M CA 1.538 56.842 55.300 0.007 0.000 1.109 94 M CB -0.217 32.351 32.600 -0.054 0.000 1.396 94 M HN 0.260 nan 8.290 nan 0.000 0.430 95 I N -0.675 119.942 120.570 0.077 0.000 2.400 95 I HA 0.026 4.201 4.170 0.008 0.000 0.248 95 I C 1.405 177.554 176.117 0.055 0.000 1.109 95 I CA 0.850 62.202 61.300 0.087 0.000 1.425 95 I CB -0.171 37.900 38.000 0.119 0.000 1.094 95 I HN 0.482 nan 8.210 nan 0.000 0.425 96 G N 0.354 109.181 108.800 0.045 0.000 2.341 96 G HA2 -0.086 3.878 3.960 0.008 0.000 0.196 96 G HA3 -0.086 3.878 3.960 0.008 0.000 0.196 96 G C -0.597 174.324 174.900 0.035 0.000 1.231 96 G CA -0.303 44.813 45.100 0.028 0.000 1.155 96 G HN 0.322 nan 8.290 nan 0.000 0.529 97 V N -2.948 116.981 119.914 0.026 0.000 3.166 97 V HA 0.843 4.967 4.120 0.008 0.000 0.317 97 V C 1.582 177.692 176.094 0.026 0.000 1.136 97 V CA 0.810 63.127 62.300 0.029 0.000 1.035 97 V CB 0.862 32.697 31.823 0.019 0.000 1.110 97 V HN 1.284 nan 8.190 nan 0.000 0.450 98 T N 1.087 115.657 114.554 0.027 0.000 2.699 98 T HA -0.157 4.197 4.350 0.008 0.000 0.268 98 T C 0.984 175.675 174.700 -0.014 0.000 1.036 98 T CA 2.428 64.535 62.100 0.012 0.000 1.147 98 T CB -0.515 68.360 68.868 0.011 0.000 0.862 98 T HN 0.826 nan 8.240 nan 0.000 0.446 99 N N 1.704 120.395 118.700 -0.015 0.000 2.406 99 N HA 0.159 4.904 4.740 0.008 0.000 0.251 99 N C -2.232 173.268 175.510 -0.018 0.000 1.069 99 N CA -2.388 50.646 53.050 -0.027 0.000 0.947 99 N CB 1.632 40.104 38.487 -0.026 0.000 1.111 99 N HN -0.051 nan 8.380 nan 0.000 0.497 100 P HA -0.104 nan 4.420 nan 0.000 0.218 100 P C 1.277 178.567 177.300 -0.017 0.000 1.148 100 P CA 1.056 64.151 63.100 -0.009 0.000 0.822 100 P CB 0.312 32.011 31.700 -0.003 0.000 0.784 101 L N -1.647 119.564 121.223 -0.021 0.000 2.275 101 L HA -0.068 4.277 4.340 0.008 0.000 0.215 101 L C 2.126 178.983 176.870 -0.021 0.000 1.119 101 L CA 1.177 56.004 54.840 -0.023 0.000 0.790 101 L CB -0.738 41.307 42.059 -0.023 0.000 0.919 101 L HN -0.029 nan 8.230 nan 0.000 0.443 102 A N -1.439 121.370 122.820 -0.018 0.000 2.308 102 A HA 0.149 4.473 4.320 0.008 0.000 0.217 102 A C 1.061 178.637 177.584 -0.014 0.000 1.216 102 A CA -0.084 51.944 52.037 -0.015 0.000 0.864 102 A CB 0.036 19.030 19.000 -0.010 0.000 0.902 102 A HN 0.217 nan 8.150 nan 0.000 0.499 103 S N 1.134 116.825 115.700 -0.016 0.000 2.528 103 S HA 0.517 4.992 4.470 0.008 0.000 0.277 103 S C 0.532 175.114 174.600 -0.031 0.000 1.297 103 S CA -0.126 58.064 58.200 -0.017 0.000 1.052 103 S CB 1.057 64.249 63.200 -0.013 0.000 0.917 103 S HN 0.640 nan 8.310 nan 0.000 0.492 104 A N 5.505 128.307 122.820 -0.031 0.000 2.445 104 A HA 0.449 4.773 4.320 0.008 0.000 0.242 104 A C -2.095 175.452 177.584 -0.062 0.000 1.075 104 A CA -1.339 50.673 52.037 -0.041 0.000 0.777 104 A CB -0.409 18.571 19.000 -0.032 0.000 1.013 104 A HN 0.539 nan 8.150 nan 0.000 0.493 105 P HA 0.237 nan 4.420 nan 0.000 0.266 105 P C 0.877 178.118 177.300 -0.099 0.000 1.195 105 P CA 1.362 64.400 63.100 -0.102 0.000 0.768 105 P CB 1.003 32.649 31.700 -0.091 0.000 0.838 106 G N 1.500 110.222 108.800 -0.130 0.000 2.339 106 G HA2 -0.204 3.760 3.960 0.008 0.000 0.209 106 G HA3 -0.204 3.760 3.960 0.008 0.000 0.209 106 G C 0.295 175.131 174.900 -0.107 0.000 1.015 106 G CA 0.249 45.283 45.100 -0.110 0.000 0.635 106 G HN 0.873 nan 8.290 nan 0.000 0.499 107 S N 0.466 116.109 115.700 -0.095 0.000 2.652 107 S HA 0.714 5.188 4.470 0.008 0.000 0.270 107 S C 1.590 176.146 174.600 -0.072 0.000 1.243 107 S CA -0.124 58.037 58.200 -0.065 0.000 0.999 107 S CB 1.612 64.791 63.200 -0.034 0.000 0.973 107 S HN 0.381 nan 8.310 nan 0.000 0.544 108 I N 0.929 121.498 120.570 -0.001 0.000 2.127 108 I HA -0.191 3.984 4.170 0.008 0.000 0.241 108 I C 2.943 179.130 176.117 0.116 0.000 1.075 108 I CA 1.453 62.819 61.300 0.109 0.000 1.334 108 I CB -0.356 37.739 38.000 0.159 0.000 1.040 108 I HN 0.692 nan 8.210 nan 0.000 0.405 109 R N 0.556 121.101 120.500 0.075 0.000 2.115 109 R HA -0.070 4.274 4.340 0.008 0.000 0.230 109 R C 2.409 178.705 176.300 -0.006 0.000 1.111 109 R CA 1.221 57.358 56.100 0.062 0.000 0.976 109 R CB -0.599 29.730 30.300 0.048 0.000 0.870 109 R HN 0.462 nan 8.270 nan 0.000 0.445 110 G N 0.961 109.730 108.800 -0.051 0.000 2.422 110 G HA2 -0.231 3.733 3.960 0.008 0.000 0.218 110 G HA3 -0.231 3.733 3.960 0.008 0.000 0.218 110 G C 0.856 175.654 174.900 -0.170 0.000 1.146 110 G CA 0.868 45.915 45.100 -0.089 0.000 0.769 110 G HN 0.218 nan 8.290 nan 0.000 0.547 111 D N -0.421 119.790 120.400 -0.316 0.000 2.271 111 D HA 0.081 4.725 4.640 0.008 0.000 0.206 111 D C 1.279 177.156 176.300 -0.706 0.000 0.967 111 D CA 0.501 54.128 54.000 -0.622 0.000 0.867 111 D CB 0.071 40.239 40.800 -1.054 0.000 0.960 111 D HN 0.414 nan 8.370 nan 0.000 0.509 112 F N -0.146 119.800 119.950 -0.008 0.000 2.767 112 F HA 0.355 4.895 4.527 0.020 0.000 0.323 112 F C 1.270 177.068 175.800 -0.003 0.000 1.091 112 F CA -0.495 57.503 58.000 -0.003 0.000 1.192 112 F CB 0.678 39.680 39.000 0.003 0.000 1.056 112 F HN -0.233 nan 8.300 nan 0.000 0.571 113 G N 0.094 108.970 108.800 0.126 0.000 2.473 113 G HA2 0.533 4.498 3.960 0.008 0.000 0.321 113 G HA3 0.533 4.498 3.960 0.008 0.000 0.321 113 G C 0.128 175.042 174.900 0.024 0.000 1.200 113 G CA -0.106 45.039 45.100 0.075 0.000 0.963 113 G HN 0.035 nan 8.290 nan 0.000 0.483 114 V N -2.907 117.011 119.914 0.007 0.000 3.426 114 V HA 0.354 4.479 4.120 0.008 0.000 0.271 114 V C -0.223 175.851 176.094 -0.033 0.000 1.530 114 V CA 0.316 62.608 62.300 -0.013 0.000 1.021 114 V CB 0.849 32.666 31.823 -0.010 0.000 0.824 114 V HN 0.504 nan 8.190 nan 0.000 0.432 115 D N 0.131 120.503 120.400 -0.046 0.000 2.505 115 D HA 0.372 5.017 4.640 0.008 0.000 0.249 115 D C 0.753 176.993 176.300 -0.100 0.000 1.082 115 D CA 0.019 53.972 54.000 -0.079 0.000 0.839 115 D CB 2.936 43.676 40.800 -0.100 0.000 1.317 115 D HN -0.096 nan 8.370 nan 0.000 0.497 116 V N 3.930 123.773 119.914 -0.119 0.000 2.490 116 V HA -0.081 4.043 4.120 0.008 0.000 0.250 116 V C 1.803 177.776 176.094 -0.201 0.000 1.061 116 V CA 2.604 64.815 62.300 -0.148 0.000 1.064 116 V CB -0.229 31.488 31.823 -0.176 0.000 0.670 116 V HN 0.711 nan 8.190 nan 0.000 0.461 117 G N -0.493 108.166 108.800 -0.235 0.000 2.813 117 G HA2 -0.005 3.959 3.960 0.008 0.000 0.209 117 G HA3 -0.005 3.959 3.960 0.008 0.000 0.209 117 G C 0.919 175.613 174.900 -0.343 0.000 1.150 117 G CA -0.186 44.734 45.100 -0.301 0.000 0.785 117 G HN 0.411 nan 8.290 nan 0.000 0.535 118 R N 1.048 121.405 120.500 -0.240 0.000 2.681 118 R HA 0.117 4.461 4.340 0.008 0.000 0.277 118 R C 0.028 176.298 176.300 -0.051 0.000 1.563 118 R CA -0.396 55.590 56.100 -0.189 0.000 1.673 118 R CB 0.211 30.400 30.300 -0.184 0.000 1.258 118 R HN 0.371 nan 8.270 nan 0.000 0.650 119 N N 1.047 119.736 118.700 -0.017 0.000 2.362 119 N HA 0.017 4.761 4.740 0.008 0.000 0.204 119 N C 1.028 176.586 175.510 0.079 0.000 1.166 119 N CA -0.132 52.934 53.050 0.026 0.000 0.831 119 N CB -0.189 38.306 38.487 0.014 0.000 1.008 119 N HN 0.518 nan 8.380 nan 0.000 0.472 120 I N -2.020 118.610 120.570 0.100 0.000 4.381 120 I HA -0.396 3.779 4.170 0.008 0.000 0.070 120 I C 0.350 176.532 176.117 0.108 0.000 0.586 120 I CA 1.759 63.124 61.300 0.108 0.000 1.055 120 I CB -0.851 37.215 38.000 0.110 0.000 0.943 120 I HN 0.370 nan 8.210 nan 0.000 0.171 121 I N -0.417 120.220 120.570 0.112 0.000 3.004 121 I HA 0.681 4.856 4.170 0.008 0.000 0.305 121 I C -0.558 175.631 176.117 0.120 0.000 1.312 121 I CA -0.183 61.177 61.300 0.099 0.000 0.992 121 I CB 2.365 40.422 38.000 0.095 0.000 1.282 121 I HN 0.070 nan 8.210 nan 0.000 0.449 122 G N 3.126 111.992 108.800 0.110 0.000 2.701 122 G HA2 0.688 4.652 3.960 0.008 0.000 0.300 122 G HA3 0.688 4.652 3.960 0.008 0.000 0.300 122 G C -1.262 173.695 174.900 0.094 0.000 1.410 122 G CA -0.520 44.679 45.100 0.165 0.000 1.014 122 G HN 0.905 nan 8.290 nan 0.000 0.509 123 G N 0.004 108.867 108.800 0.105 0.000 2.498 123 G HA2 0.556 4.521 3.960 0.008 0.000 0.312 123 G HA3 0.556 4.521 3.960 0.008 0.000 0.312 123 G C -0.012 174.958 174.900 0.116 0.000 1.230 123 G CA -0.421 44.711 45.100 0.052 0.000 0.968 123 G HN 0.761 nan 8.290 nan 0.000 0.481 124 S N 0.263 116.032 115.700 0.114 0.000 2.558 124 S HA 0.079 4.553 4.470 0.008 0.000 0.288 124 S C 1.084 175.730 174.600 0.077 0.000 1.318 124 S CA 0.244 58.515 58.200 0.118 0.000 1.056 124 S CB 1.141 64.408 63.200 0.112 0.000 0.853 124 S HN 0.793 nan 8.310 nan 0.000 0.505 125 D N 0.174 120.617 120.400 0.072 0.000 2.354 125 D HA 0.028 4.672 4.640 0.008 0.000 0.209 125 D C 0.498 176.824 176.300 0.043 0.000 1.015 125 D CA 0.166 54.203 54.000 0.062 0.000 0.867 125 D CB 0.025 40.866 40.800 0.069 0.000 0.933 125 D HN 0.440 nan 8.370 nan 0.000 0.520 126 S N -1.897 113.824 115.700 0.036 0.000 2.611 126 S HA 0.314 4.788 4.470 0.008 0.000 0.268 126 S C 0.619 175.233 174.600 0.022 0.000 1.156 126 S CA -0.427 57.788 58.200 0.025 0.000 0.817 126 S CB 1.376 64.589 63.200 0.021 0.000 1.122 126 S HN -0.203 nan 8.310 nan 0.000 0.466 127 V N 1.389 121.312 119.914 0.016 0.000 2.343 127 V HA -0.140 3.984 4.120 0.008 0.000 0.247 127 V C 2.746 178.849 176.094 0.015 0.000 1.051 127 V CA 2.494 64.802 62.300 0.013 0.000 1.036 127 V CB -1.035 30.793 31.823 0.009 0.000 0.654 127 V HN 1.025 nan 8.190 nan 0.000 0.451 128 E N 0.067 120.274 120.200 0.012 0.000 2.077 128 E HA -0.210 4.144 4.350 0.008 0.000 0.193 128 E C 2.317 178.924 176.600 0.012 0.000 0.989 128 E CA 1.681 58.087 56.400 0.009 0.000 0.800 128 E CB -0.093 29.610 29.700 0.005 0.000 0.746 128 E HN 0.585 nan 8.360 nan 0.000 0.452 129 S N 0.219 115.928 115.700 0.015 0.000 2.383 129 S HA -0.083 4.391 4.470 0.008 0.000 0.227 129 S C 1.955 176.578 174.600 0.038 0.000 1.026 129 S CA 0.783 58.992 58.200 0.016 0.000 0.981 129 S CB -0.137 63.072 63.200 0.014 0.000 0.818 129 S HN 0.475 nan 8.310 nan 0.000 0.472 130 A N 2.986 125.836 122.820 0.051 0.000 1.877 130 A HA -0.168 4.156 4.320 0.008 0.000 0.216 130 A C 1.913 179.537 177.584 0.067 0.000 1.186 130 A CA 1.633 53.718 52.037 0.079 0.000 0.620 130 A CB -0.743 18.290 19.000 0.055 0.000 0.822 130 A HN 0.455 nan 8.150 nan 0.000 0.443 131 N N -0.529 118.195 118.700 0.040 0.000 2.166 131 N HA -0.162 4.583 4.740 0.008 0.000 0.186 131 N C 1.832 177.362 175.510 0.034 0.000 1.019 131 N CA 1.433 54.503 53.050 0.033 0.000 0.856 131 N CB -0.476 38.023 38.487 0.019 0.000 0.993 131 N HN 0.643 nan 8.380 nan 0.000 0.426 132 R N 1.311 121.826 120.500 0.026 0.000 2.066 132 R HA -0.048 4.297 4.340 0.008 0.000 0.232 132 R C 1.705 178.021 176.300 0.027 0.000 1.131 132 R CA 1.281 57.392 56.100 0.018 0.000 0.955 132 R CB 0.038 30.341 30.300 0.005 0.000 0.851 132 R HN 0.257 nan 8.270 nan 0.000 0.432 133 E N 0.271 120.486 120.200 0.025 0.000 2.077 133 E HA -0.181 4.174 4.350 0.008 0.000 0.193 133 E C 2.045 178.611 176.600 -0.056 0.000 0.989 133 E CA 1.484 57.872 56.400 -0.021 0.000 0.800 133 E CB -0.094 29.554 29.700 -0.086 0.000 0.746 133 E HN 0.395 nan 8.360 nan 0.000 0.452 134 I N 1.038 121.636 120.570 0.046 0.000 2.208 134 I HA -0.285 3.890 4.170 0.008 0.000 0.245 134 I C 2.458 178.692 176.117 0.196 0.000 1.097 134 I CA 1.036 62.441 61.300 0.175 0.000 1.363 134 I CB -0.263 37.815 38.000 0.130 0.000 1.051 134 I HN 0.101 nan 8.210 nan 0.000 0.413 135 A N 0.238 123.122 122.820 0.107 0.000 2.014 135 A HA -0.114 4.210 4.320 0.008 0.000 0.218 135 A C 2.346 179.966 177.584 0.059 0.000 1.163 135 A CA 1.035 53.122 52.037 0.083 0.000 0.652 135 A CB -0.540 18.486 19.000 0.042 0.000 0.808 135 A HN 0.434 nan 8.150 nan 0.000 0.449 136 L N -2.251 118.998 121.223 0.045 0.000 2.095 136 L HA -0.103 4.241 4.340 0.008 0.000 0.204 136 L C 2.215 179.003 176.870 -0.137 0.000 1.080 136 L CA 1.260 56.068 54.840 -0.054 0.000 0.759 136 L CB -0.165 41.857 42.059 -0.062 0.000 0.914 136 L HN 0.652 nan 8.230 nan 0.000 0.439 137 W N -1.286 119.871 121.300 -0.237 0.000 2.704 137 W HA 0.110 4.760 4.660 -0.015 0.000 0.266 137 W C 0.350 176.621 176.519 -0.412 0.000 1.266 137 W CA -0.360 56.781 57.345 -0.340 0.000 1.377 137 W CB 0.050 29.230 29.460 -0.467 0.000 1.082 137 W HN -0.139 nan 8.180 nan 0.000 0.608 138 F N 0.630 120.675 119.950 0.159 0.000 2.561 138 F HA 0.409 4.939 4.527 0.005 0.000 0.321 138 F C 0.452 176.280 175.800 0.047 0.000 1.065 138 F CA -1.469 56.594 58.000 0.104 0.000 0.934 138 F CB 1.233 40.297 39.000 0.105 0.000 1.215 138 F HN -0.560 nan 8.300 nan 0.000 0.471 139 K N 2.622 123.163 120.400 0.235 0.000 2.118 139 K HA 0.290 4.615 4.320 0.008 0.000 0.267 139 K C -1.973 174.707 176.600 0.133 0.000 0.991 139 K CA -1.523 54.841 56.287 0.129 0.000 0.916 139 K CB 1.162 33.710 32.500 0.081 0.000 1.041 139 K HN 0.203 nan 8.250 nan 0.000 0.455 140 P HA -0.269 nan 4.420 nan 0.000 0.217 140 P C 0.838 178.164 177.300 0.043 0.000 1.151 140 P CA 1.368 64.500 63.100 0.053 0.000 0.849 140 P CB 0.185 31.905 31.700 0.033 0.000 0.787 141 E N 0.228 120.456 120.200 0.047 0.000 2.478 141 E HA -0.166 4.188 4.350 0.008 0.000 0.198 141 E C 1.043 177.673 176.600 0.049 0.000 1.046 141 E CA 1.036 57.459 56.400 0.038 0.000 0.870 141 E CB -0.735 28.985 29.700 0.033 0.000 0.818 141 E HN 0.402 nan 8.360 nan 0.000 0.527 142 E N 0.535 120.789 120.200 0.089 0.000 2.479 142 E HA 0.217 4.571 4.350 0.008 0.000 0.193 142 E C 0.042 176.659 176.600 0.028 0.000 1.049 142 E CA -0.093 56.381 56.400 0.125 0.000 0.870 142 E CB 0.339 30.220 29.700 0.302 0.000 0.944 142 E HN 0.213 nan 8.360 nan 0.000 0.492 143 L N 1.538 122.746 121.223 -0.025 0.000 2.329 143 L HA 0.392 4.736 4.340 0.008 0.000 0.279 143 L C -0.076 176.748 176.870 -0.076 0.000 1.014 143 L CA -0.865 53.906 54.840 -0.115 0.000 0.814 143 L CB 1.607 43.591 42.059 -0.126 0.000 1.257 143 L HN -0.062 nan 8.230 nan 0.000 0.424 144 L N 1.631 122.798 121.223 -0.094 0.000 2.467 144 L HA 0.158 4.503 4.340 0.008 0.000 0.270 144 L C 1.144 177.986 176.870 -0.047 0.000 1.205 144 L CA 0.144 54.948 54.840 -0.060 0.000 0.828 144 L CB 0.771 42.792 42.059 -0.063 0.000 1.101 144 L HN 0.812 nan 8.230 nan 0.000 0.479 145 T N -3.976 110.561 114.554 -0.029 0.000 3.058 145 T HA 0.126 4.481 4.350 0.008 0.000 0.278 145 T C 0.700 175.392 174.700 -0.015 0.000 0.974 145 T CA -0.199 61.889 62.100 -0.021 0.000 0.893 145 T CB 0.185 69.045 68.868 -0.014 0.000 1.138 145 T HN 0.725 nan 8.240 nan 0.000 0.529 146 E N 1.627 121.819 120.200 -0.013 0.000 2.402 146 E HA 0.401 4.755 4.350 0.008 0.000 0.261 146 E C 0.921 177.520 176.600 -0.001 0.000 0.823 146 E CA 0.261 56.658 56.400 -0.005 0.000 1.205 146 E CB -0.278 29.420 29.700 -0.003 0.000 1.431 146 E HN 0.032 nan 8.360 nan 0.000 0.518 147 V N -0.246 119.670 119.914 0.005 0.000 0.591 147 V HA -0.341 3.784 4.120 0.008 0.000 0.092 147 V C -0.442 175.671 176.094 0.032 0.000 1.814 147 V CA 1.668 63.980 62.300 0.020 0.000 3.395 147 V CB -1.895 29.942 31.823 0.022 0.000 0.682 147 V HN 0.659 nan 8.190 nan 0.000 0.704 148 K N -0.207 120.209 120.400 0.028 0.000 6.490 148 K HA -0.108 4.216 4.320 0.008 0.000 0.811 148 K C -2.368 174.265 176.600 0.055 0.000 2.112 148 K CA 0.362 56.669 56.287 0.032 0.000 1.664 148 K CB -0.975 31.542 32.500 0.029 0.000 2.161 148 K HN 0.593 nan 8.250 nan 0.000 0.289 149 P HA -0.099 nan 4.420 nan 0.000 0.263 149 P C -0.503 176.870 177.300 0.121 0.000 1.175 149 P CA 0.167 63.326 63.100 0.098 0.000 0.761 149 P CB 0.411 32.146 31.700 0.059 0.000 0.794 150 N N 3.558 122.366 118.700 0.181 0.000 2.426 150 N HA 0.153 4.898 4.740 0.008 0.000 0.257 150 N C -1.316 174.260 175.510 0.111 0.000 1.002 150 N CA -1.919 51.199 53.050 0.114 0.000 0.942 150 N CB 0.943 39.477 38.487 0.079 0.000 1.112 150 N HN 0.261 nan 8.380 nan 0.000 0.499 151 P HA -0.111 nan 4.420 nan 0.000 0.225 151 P C 0.063 177.375 177.300 0.020 0.000 1.148 151 P CA 1.045 64.179 63.100 0.057 0.000 0.779 151 P CB 0.357 32.080 31.700 0.039 0.000 0.780 152 N N -0.524 118.172 118.700 -0.008 0.000 2.446 152 N HA 0.066 4.811 4.740 0.008 0.000 0.179 152 N C 1.788 177.235 175.510 -0.105 0.000 1.054 152 N CA 0.591 53.615 53.050 -0.043 0.000 0.905 152 N CB -0.108 38.354 38.487 -0.042 0.000 0.973 152 N HN 0.290 nan 8.380 nan 0.000 0.448 153 L N -1.132 119.996 121.223 -0.158 0.000 2.316 153 L HA 0.156 4.500 4.340 0.008 0.000 0.207 153 L C -0.270 176.256 176.870 -0.573 0.000 1.070 153 L CA 0.470 55.064 54.840 -0.410 0.000 0.820 153 L CB 0.120 41.840 42.059 -0.564 0.000 0.992 153 L HN -0.027 nan 8.230 nan 0.000 0.466 154 Y N -0.243 120.055 120.300 -0.002 0.000 2.446 154 Y HA 0.373 4.926 4.550 0.006 0.000 0.345 154 Y C 0.213 176.116 175.900 0.005 0.000 0.984 154 Y CA -1.313 56.790 58.100 0.005 0.000 1.058 154 Y CB 1.402 39.873 38.460 0.017 0.000 1.220 154 Y HN -0.102 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.301 120.200 0.169 0.000 2.725 155 E HA 0.000 4.354 4.350 0.008 0.000 0.291 155 E CA 0.000 56.457 56.400 0.095 0.000 0.976 155 E CB 0.000 29.739 29.700 0.065 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440