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 2isi_1_B DATA FIRST_RESID 43 DATA SEQUENCE ALYEDPPDQK TSPSGKPATL KICSWNVDGL RAWIKKKGLD WVKEEAPDIL DATA SEQUENCE CLQETKCSEN KLPAELQELP GLSHQYWSAP SDKEGYSGVG LLSRQCPLKV DATA SEQUENCE SYGIGDEEHD QEGRVIVAEF DSFVLVTAYV PNAGRGLVRL EYRQRWDEAF DATA SEQUENCE RKFLKGLASR KPLVLCGDLN VAHEEIDLRN PKGNKKNAGF TPQERQGFGE DATA SEQUENCE LLQAVPLADS FRHLYPNTPY AYTFWTYMMN ARSKNVGWRL DYFLLSHSLL DATA SEQUENCE PALCDSKIRS KALGSDHCPI TLYLAL 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.300 177.584 -0.473 0.000 1.274 43 A CA 0.000 51.653 52.037 -0.640 0.000 0.836 43 A CB 0.000 18.406 19.000 -0.990 0.000 0.831 44 L N 0.461 121.573 121.223 -0.184 0.000 2.298 44 L HA 0.791 5.130 4.340 -0.002 0.000 0.268 44 L C -0.953 175.997 176.870 0.133 0.000 1.010 44 L CA -0.686 54.141 54.840 -0.023 0.000 0.812 44 L CB 1.996 44.036 42.059 -0.032 0.000 1.331 44 L HN 0.638 nan 8.230 nan 0.000 0.450 45 Y N 0.987 121.299 120.300 0.021 0.000 2.425 45 Y HA 0.402 4.950 4.550 -0.002 0.000 0.344 45 Y C -0.777 175.126 175.900 0.006 0.000 0.969 45 Y CA -0.669 57.448 58.100 0.029 0.000 1.052 45 Y CB 1.412 39.874 38.460 0.004 0.000 1.215 45 Y HN 0.599 nan 8.280 nan 0.000 0.451 46 E N 4.649 124.307 120.200 -0.903 0.000 2.220 46 E HA 0.134 4.483 4.350 -0.002 0.000 0.256 46 E C -1.690 174.326 176.600 -0.973 0.000 0.881 46 E CA -0.812 55.177 56.400 -0.684 0.000 0.766 46 E CB 0.892 30.397 29.700 -0.326 0.000 1.187 46 E HN 0.743 nan 8.360 nan 0.000 0.419 47 D N 6.073 126.043 120.400 -0.717 0.000 2.349 47 D HA 0.077 4.715 4.640 -0.002 0.000 0.266 47 D C -1.875 174.333 176.300 -0.152 0.000 1.293 47 D CA -1.079 52.743 54.000 -0.296 0.000 0.926 47 D CB 0.714 41.579 40.800 0.110 0.000 1.090 47 D HN 0.171 nan 8.370 nan 0.000 0.502 48 P HA 0.067 nan 4.420 nan 0.000 0.270 48 P C -2.530 174.774 177.300 0.006 0.000 1.221 48 P CA -0.914 62.149 63.100 -0.062 0.000 0.788 48 P CB -0.353 31.328 31.700 -0.032 0.000 0.904 49 P HA 0.035 nan 4.420 nan 0.000 0.268 49 P C -0.556 176.756 177.300 0.020 0.000 1.208 49 P CA 0.380 63.489 63.100 0.014 0.000 0.777 49 P CB 0.037 31.735 31.700 -0.004 0.000 0.875 50 D N 1.726 122.115 120.400 -0.018 0.000 2.357 50 D HA 0.004 4.643 4.640 -0.002 0.000 0.265 50 D C 0.496 176.674 176.300 -0.204 0.000 1.334 50 D CA 0.437 54.362 54.000 -0.125 0.000 0.984 50 D CB -0.292 40.358 40.800 -0.250 0.000 1.077 50 D HN 0.237 nan 8.370 nan 0.000 0.514 51 Q N 2.332 122.061 119.800 -0.118 0.000 2.409 51 Q HA -0.005 4.334 4.340 -0.002 0.000 0.240 51 Q C 0.185 176.068 176.000 -0.194 0.000 1.226 51 Q CA 0.256 55.995 55.803 -0.107 0.000 0.895 51 Q CB 0.176 28.898 28.738 -0.026 0.000 1.491 51 Q HN 0.179 nan 8.270 nan 0.000 0.509 52 K N 1.942 122.195 120.400 -0.245 0.000 2.522 52 K HA 0.053 4.372 4.320 -0.002 0.000 0.194 52 K C 0.042 176.577 176.600 -0.108 0.000 1.026 52 K CA 0.526 56.662 56.287 -0.252 0.000 1.119 52 K CB 0.065 32.405 32.500 -0.267 0.000 0.856 52 K HN 0.686 nan 8.250 nan 0.000 0.513 53 T N -2.096 112.411 114.554 -0.077 0.000 2.887 53 T HA 0.349 4.698 4.350 -0.002 0.000 0.288 53 T C 0.204 174.883 174.700 -0.035 0.000 1.021 53 T CA -0.990 61.083 62.100 -0.046 0.000 1.000 53 T CB 1.858 70.701 68.868 -0.041 0.000 1.034 53 T HN 0.045 nan 8.240 nan 0.000 0.467 54 S N 2.102 117.787 115.700 -0.025 0.000 2.614 54 S HA 0.382 4.850 4.470 -0.002 0.000 0.265 54 S C -1.518 173.067 174.600 -0.024 0.000 1.303 54 S CA -1.249 56.938 58.200 -0.021 0.000 1.000 54 S CB 0.448 63.637 63.200 -0.018 0.000 0.935 54 S HN 0.704 nan 8.310 nan 0.000 0.551 55 P HA -0.069 nan 4.420 nan 0.000 0.229 55 P C 0.820 178.107 177.300 -0.021 0.000 1.150 55 P CA 1.023 64.108 63.100 -0.025 0.000 0.765 55 P CB -0.317 31.370 31.700 -0.022 0.000 0.783 56 S N -2.561 113.129 115.700 -0.017 0.000 2.557 56 S HA 0.406 4.875 4.470 -0.002 0.000 0.223 56 S C 1.628 176.219 174.600 -0.015 0.000 0.969 56 S CA 0.314 58.505 58.200 -0.014 0.000 0.927 56 S CB -0.665 62.528 63.200 -0.011 0.000 0.806 56 S HN 0.279 nan 8.310 nan 0.000 0.489 57 G N 1.776 110.565 108.800 -0.019 0.000 2.267 57 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.257 57 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.257 57 G C 0.079 174.969 174.900 -0.018 0.000 0.998 57 G CA 0.349 45.437 45.100 -0.019 0.000 0.620 57 G HN 0.688 nan 8.290 nan 0.000 0.529 58 K N 2.561 122.952 120.400 -0.015 0.000 2.472 58 K HA 0.209 4.528 4.320 -0.002 0.000 0.280 58 K C -1.715 174.877 176.600 -0.013 0.000 1.028 58 K CA -0.741 55.538 56.287 -0.012 0.000 1.045 58 K CB 0.538 33.032 32.500 -0.010 0.000 0.902 58 K HN 0.223 nan 8.250 nan 0.000 0.478 59 P HA -0.043 nan 4.420 nan 0.000 0.265 59 P C -0.859 176.442 177.300 0.001 0.000 1.193 59 P CA -0.124 62.970 63.100 -0.009 0.000 0.765 59 P CB 0.798 32.495 31.700 -0.005 0.000 0.823 60 A N 3.456 126.281 122.820 0.010 0.000 2.498 60 A HA 0.281 4.599 4.320 -0.002 0.000 0.239 60 A C 1.303 178.915 177.584 0.047 0.000 1.068 60 A CA 0.602 52.666 52.037 0.045 0.000 0.766 60 A CB -0.527 18.546 19.000 0.122 0.000 1.003 60 A HN 0.672 nan 8.150 nan 0.000 0.497 61 T N -0.737 113.833 114.554 0.026 0.000 3.111 61 T HA 0.471 4.820 4.350 -0.002 0.000 0.284 61 T C -0.206 174.494 174.700 -0.001 0.000 0.983 61 T CA 0.052 62.162 62.100 0.016 0.000 0.900 61 T CB -0.352 68.519 68.868 0.004 0.000 1.132 61 T HN 0.762 nan 8.240 nan 0.000 0.531 62 L N 0.884 122.095 121.223 -0.020 0.000 2.526 62 L HA 0.638 4.977 4.340 -0.002 0.000 0.263 62 L C -1.582 175.215 176.870 -0.122 0.000 0.943 62 L CA -0.650 54.147 54.840 -0.072 0.000 0.859 62 L CB 2.325 44.303 42.059 -0.135 0.000 1.313 62 L HN 0.134 nan 8.230 nan 0.000 0.406 63 K N 5.688 126.000 120.400 -0.146 0.000 2.376 63 K HA 0.695 5.014 4.320 -0.002 0.000 0.257 63 K C -1.689 174.812 176.600 -0.165 0.000 0.939 63 K CA -0.512 55.603 56.287 -0.288 0.000 0.809 63 K CB 1.229 33.542 32.500 -0.313 0.000 1.121 63 K HN 0.693 nan 8.250 nan 0.000 0.425 64 I N 3.531 123.998 120.570 -0.172 0.000 2.509 64 I HA 0.344 4.513 4.170 -0.002 0.000 0.293 64 I C -0.814 175.426 176.117 0.206 0.000 1.020 64 I CA -1.083 60.244 61.300 0.046 0.000 1.088 64 I CB 1.956 40.038 38.000 0.138 0.000 1.267 64 I HN 0.634 nan 8.210 nan 0.000 0.430 65 C N 4.922 124.409 119.300 0.312 0.000 2.396 65 C HA 0.722 5.181 4.460 -0.002 0.000 0.321 65 C C -0.041 175.165 174.990 0.360 0.000 1.233 65 C CA -0.193 59.064 59.018 0.398 0.000 1.440 65 C CB 0.992 28.951 27.740 0.365 0.000 2.110 65 C HN 0.833 nan 8.230 nan 0.000 0.473 66 S N 5.035 120.918 115.700 0.304 0.000 2.532 66 S HA 0.886 5.355 4.470 -0.002 0.000 0.301 66 S C -1.677 173.053 174.600 0.217 0.000 1.083 66 S CA -0.247 58.024 58.200 0.117 0.000 1.025 66 S CB 1.416 64.503 63.200 -0.189 0.000 1.056 66 S HN 0.963 nan 8.310 nan 0.000 0.494 67 W N 4.749 125.985 121.300 -0.105 0.000 3.889 67 W HA 0.303 4.962 4.660 -0.002 0.000 0.310 67 W C -1.483 174.858 176.519 -0.297 0.000 1.167 67 W CA -1.123 56.134 57.345 -0.146 0.000 1.299 67 W CB 0.040 29.459 29.460 -0.068 0.000 1.214 67 W HN 0.849 nan 8.180 nan 0.000 0.451 68 N N 3.704 122.389 118.700 -0.025 0.000 2.400 68 N HA 0.158 4.897 4.740 -0.002 0.000 0.267 68 N C 1.216 176.446 175.510 -0.468 0.000 1.208 68 N CA 0.339 53.136 53.050 -0.421 0.000 0.951 68 N CB 1.026 38.999 38.487 -0.857 0.000 1.227 68 N HN 0.331 nan 8.380 nan 0.000 0.488 69 V N 0.546 119.991 119.914 -0.781 0.000 3.305 69 V HA -0.025 4.094 4.120 -0.002 0.000 0.269 69 V C 0.846 176.687 176.094 -0.422 0.000 1.157 69 V CA 1.013 62.689 62.300 -1.040 0.000 1.157 69 V CB -0.932 30.000 31.823 -1.485 0.000 0.772 69 V HN 0.887 nan 8.190 nan 0.000 0.498 70 D N 0.285 120.513 120.400 -0.287 0.000 2.882 70 D HA -0.116 4.523 4.640 -0.002 0.000 0.229 70 D C 0.997 177.271 176.300 -0.042 0.000 1.167 70 D CA 1.874 55.813 54.000 -0.101 0.000 0.759 70 D CB -1.342 39.514 40.800 0.093 0.000 1.088 70 D HN 0.997 nan 8.370 nan 0.000 0.425 71 G N -2.339 106.404 108.800 -0.096 0.000 3.655 71 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.219 71 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.219 71 G C 0.878 175.783 174.900 0.008 0.000 0.933 71 G CA 0.273 45.362 45.100 -0.018 0.000 0.856 71 G HN 0.840 nan 8.290 nan 0.000 0.523 72 L N -0.912 120.329 121.223 0.029 0.000 3.832 72 L HA -0.332 4.007 4.340 -0.002 0.000 0.359 72 L C 2.179 179.173 176.870 0.206 0.000 2.750 72 L CA 3.316 58.243 54.840 0.145 0.000 2.342 72 L CB -1.132 40.943 42.059 0.026 0.000 2.206 72 L HN 0.529 nan 8.230 nan 0.000 0.725 73 R N -0.870 119.687 120.500 0.096 0.000 2.057 73 R HA 0.093 4.432 4.340 -0.002 0.000 0.224 73 R C 2.059 178.405 176.300 0.076 0.000 1.136 73 R CA 1.311 57.448 56.100 0.062 0.000 0.968 73 R CB -0.276 30.037 30.300 0.022 0.000 0.863 73 R HN 0.606 nan 8.270 nan 0.000 0.433 74 A N 0.331 123.203 122.820 0.087 0.000 1.978 74 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 74 A C 1.796 179.468 177.584 0.148 0.000 1.170 74 A CA 1.281 53.374 52.037 0.093 0.000 0.636 74 A CB -0.749 18.308 19.000 0.095 0.000 0.810 74 A HN 0.604 nan 8.150 nan 0.000 0.448 75 W N 1.033 122.299 121.300 -0.055 0.000 2.379 75 W HA -0.161 4.498 4.660 -0.002 0.000 0.307 75 W C 1.733 178.217 176.519 -0.057 0.000 1.200 75 W CA 1.685 58.971 57.345 -0.100 0.000 1.297 75 W CB -0.269 29.064 29.460 -0.212 0.000 1.140 75 W HN 0.254 nan 8.180 nan 0.000 0.507 76 I N 1.155 121.668 120.570 -0.095 0.000 2.179 76 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 76 I C 2.332 178.355 176.117 -0.156 0.000 1.088 76 I CA 1.955 63.097 61.300 -0.264 0.000 1.357 76 I CB -1.832 36.093 38.000 -0.125 0.000 1.051 76 I HN 0.084 nan 8.210 nan 0.000 0.409 77 K N 1.726 122.091 120.400 -0.059 0.000 2.089 77 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 77 K C 1.425 178.006 176.600 -0.032 0.000 1.048 77 K CA 1.657 57.924 56.287 -0.033 0.000 0.926 77 K CB -0.017 32.481 32.500 -0.004 0.000 0.714 77 K HN 0.276 nan 8.250 nan 0.000 0.448 78 K N 1.263 121.650 120.400 -0.021 0.000 2.665 78 K HA 0.036 4.355 4.320 -0.002 0.000 0.214 78 K C -0.632 175.955 176.600 -0.022 0.000 1.032 78 K CA 0.051 56.346 56.287 0.013 0.000 1.198 78 K CB 0.372 32.930 32.500 0.096 0.000 0.941 78 K HN 0.085 nan 8.250 nan 0.000 0.491 79 K N -0.506 119.837 120.400 -0.096 0.000 3.244 79 K HA -0.174 4.145 4.320 -0.002 0.000 0.270 79 K C 0.742 177.236 176.600 -0.177 0.000 1.016 79 K CA 0.646 56.870 56.287 -0.106 0.000 0.754 79 K CB -2.305 30.194 32.500 -0.001 0.000 1.326 79 K HN 0.572 nan 8.250 nan 0.000 0.465 80 G N 0.702 109.145 108.800 -0.596 0.000 2.404 80 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.213 80 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.213 80 G C 1.604 176.143 174.900 -0.602 0.000 1.189 80 G CA 0.450 44.914 45.100 -1.059 0.000 0.796 80 G HN 0.283 nan 8.290 nan 0.000 0.532 81 L N 0.905 121.694 121.223 -0.723 0.000 2.081 81 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 81 L C 2.486 179.356 176.870 -0.000 0.000 1.080 81 L CA 1.397 56.087 54.840 -0.250 0.000 0.754 81 L CB -0.612 41.333 42.059 -0.190 0.000 0.893 81 L HN 0.164 nan 8.230 nan 0.000 0.433 82 D N -0.563 119.831 120.400 -0.011 0.000 2.133 82 D HA -0.256 4.383 4.640 -0.002 0.000 0.195 82 D C 1.829 178.214 176.300 0.140 0.000 0.997 82 D CA 1.492 55.526 54.000 0.056 0.000 0.840 82 D CB -0.253 40.576 40.800 0.048 0.000 0.947 82 D HN 0.485 nan 8.370 nan 0.000 0.452 83 W N 1.462 122.830 121.300 0.113 0.000 2.425 83 W HA -0.126 4.532 4.660 -0.002 0.000 0.277 83 W C 2.105 178.750 176.519 0.210 0.000 1.231 83 W CA 0.723 58.176 57.345 0.179 0.000 1.248 83 W CB -0.069 29.556 29.460 0.274 0.000 1.117 83 W HN -0.263 nan 8.180 nan 0.000 0.568 84 V N 1.109 121.273 119.914 0.417 0.000 2.343 84 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 84 V C 2.094 178.211 176.094 0.038 0.000 1.051 84 V CA 2.232 64.720 62.300 0.314 0.000 1.036 84 V CB -0.810 31.254 31.823 0.402 0.000 0.654 84 V HN 0.110 nan 8.190 nan 0.000 0.451 85 K N -0.289 120.124 120.400 0.022 0.000 2.442 85 K HA -0.136 4.182 4.320 -0.002 0.000 0.198 85 K C 1.922 178.457 176.600 -0.108 0.000 1.044 85 K CA 0.850 57.123 56.287 -0.023 0.000 0.948 85 K CB -0.035 32.462 32.500 -0.004 0.000 0.762 85 K HN 0.436 nan 8.250 nan 0.000 0.472 86 E N 0.515 120.568 120.200 -0.245 0.000 2.216 86 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 86 E C 1.705 178.057 176.600 -0.414 0.000 0.973 86 E CA 0.761 56.954 56.400 -0.346 0.000 0.851 86 E CB 0.292 29.685 29.700 -0.511 0.000 0.804 86 E HN 0.207 nan 8.360 nan 0.000 0.477 87 E N 1.036 120.887 120.200 -0.581 0.000 2.158 87 E HA 0.075 4.424 4.350 -0.002 0.000 0.191 87 E C 0.025 176.530 176.600 -0.158 0.000 0.982 87 E CA 0.854 56.985 56.400 -0.448 0.000 0.823 87 E CB -0.066 29.299 29.700 -0.558 0.000 0.766 87 E HN 0.137 nan 8.360 nan 0.000 0.468 88 A N 1.529 124.287 122.820 -0.103 0.000 1.938 88 A HA -0.154 4.165 4.320 -0.002 0.000 0.256 88 A C -2.224 175.363 177.584 0.006 0.000 1.315 88 A CA 0.768 52.793 52.037 -0.021 0.000 0.744 88 A CB -1.646 17.340 19.000 -0.023 0.000 1.186 88 A HN 0.315 nan 8.150 nan 0.000 0.294 89 P HA 0.465 nan 4.420 nan 0.000 0.283 89 P C 0.115 177.448 177.300 0.055 0.000 1.278 89 P CA -0.424 62.701 63.100 0.041 0.000 0.834 89 P CB 1.074 32.827 31.700 0.087 0.000 1.150 90 D N -0.288 120.133 120.400 0.035 0.000 2.162 90 D HA 0.138 4.777 4.640 -0.002 0.000 0.205 90 D C 0.678 177.025 176.300 0.077 0.000 0.964 90 D CA 1.319 55.346 54.000 0.045 0.000 0.847 90 D CB 0.377 41.177 40.800 -0.001 0.000 0.988 90 D HN 0.343 nan 8.370 nan 0.000 0.480 91 I N 0.834 121.450 120.570 0.077 0.000 2.582 91 I HA 0.275 4.444 4.170 -0.002 0.000 0.292 91 I C -1.263 174.946 176.117 0.154 0.000 1.066 91 I CA -1.017 60.357 61.300 0.124 0.000 1.053 91 I CB 2.984 41.044 38.000 0.101 0.000 1.241 91 I HN -0.220 nan 8.210 nan 0.000 0.421 92 L N 6.433 127.752 121.223 0.160 0.000 2.381 92 L HA 0.618 4.957 4.340 -0.002 0.000 0.274 92 L C -1.220 175.717 176.870 0.110 0.000 0.988 92 L CA -0.085 54.858 54.840 0.173 0.000 0.824 92 L CB 1.419 43.595 42.059 0.194 0.000 1.263 92 L HN 0.677 nan 8.230 nan 0.000 0.410 93 C N 5.970 125.336 119.300 0.110 0.000 2.319 93 C HA 0.664 5.123 4.460 -0.002 0.000 0.323 93 C C -0.130 174.849 174.990 -0.018 0.000 1.277 93 C CA -1.071 57.966 59.018 0.030 0.000 1.517 93 C CB 0.289 28.053 27.740 0.041 0.000 2.206 93 C HN 0.684 nan 8.230 nan 0.000 0.486 94 L N 3.263 124.427 121.223 -0.099 0.000 2.334 94 L HA 0.635 4.974 4.340 -0.002 0.000 0.276 94 L C -0.396 176.362 176.870 -0.187 0.000 1.014 94 L CA -0.419 54.306 54.840 -0.191 0.000 0.815 94 L CB 1.189 43.102 42.059 -0.244 0.000 1.268 94 L HN 0.569 nan 8.230 nan 0.000 0.428 95 Q N 0.835 120.464 119.800 -0.285 0.000 2.399 95 Q HA 0.372 4.710 4.340 -0.002 0.000 0.276 95 Q C -0.639 175.041 176.000 -0.533 0.000 1.098 95 Q CA -0.754 54.837 55.803 -0.353 0.000 0.827 95 Q CB 1.607 30.134 28.738 -0.351 0.000 1.386 95 Q HN 0.379 nan 8.270 nan 0.000 0.443 96 E N 0.404 120.172 120.200 -0.720 0.000 2.297 96 E HA -0.235 4.114 4.350 -0.002 0.000 0.228 96 E C 0.253 176.634 176.600 -0.365 0.000 1.213 96 E CA 0.936 56.930 56.400 -0.677 0.000 0.712 96 E CB -1.079 28.169 29.700 -0.752 0.000 1.202 96 E HN 0.950 nan 8.360 nan 0.000 0.376 97 T N -2.391 112.027 114.554 -0.226 0.000 2.867 97 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 97 T C 0.999 175.646 174.700 -0.088 0.000 1.057 97 T CA 1.144 63.179 62.100 -0.107 0.000 1.136 97 T CB -0.074 68.841 68.868 0.078 0.000 0.874 97 T HN 0.377 nan 8.240 nan 0.000 0.466 98 K N 0.594 120.942 120.400 -0.086 0.000 3.161 98 K HA -0.131 4.188 4.320 -0.002 0.000 0.270 98 K C -0.198 176.388 176.600 -0.022 0.000 1.115 98 K CA 0.269 56.528 56.287 -0.048 0.000 0.789 98 K CB -2.531 29.940 32.500 -0.049 0.000 1.256 98 K HN 0.910 nan 8.250 nan 0.000 0.492 99 C N -4.107 115.182 119.300 -0.019 0.000 3.068 99 C HA 0.517 4.976 4.460 -0.002 0.000 0.344 99 C C 0.140 175.107 174.990 -0.038 0.000 1.223 99 C CA -0.890 58.106 59.018 -0.036 0.000 1.153 99 C CB 1.696 29.389 27.740 -0.078 0.000 1.396 99 C HN 0.199 nan 8.230 nan 0.000 0.485 100 S N 0.368 116.041 115.700 -0.044 0.000 2.681 100 S HA 0.352 4.821 4.470 -0.002 0.000 0.270 100 S C 1.067 175.595 174.600 -0.121 0.000 1.209 100 S CA 0.164 58.343 58.200 -0.034 0.000 0.988 100 S CB 1.300 64.491 63.200 -0.015 0.000 1.006 100 S HN 0.959 nan 8.310 nan 0.000 0.558 101 E N 1.731 121.878 120.200 -0.087 0.000 2.077 101 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 101 E C 1.547 178.057 176.600 -0.151 0.000 0.989 101 E CA 1.380 57.678 56.400 -0.170 0.000 0.800 101 E CB -0.225 29.471 29.700 -0.007 0.000 0.746 101 E HN 0.662 nan 8.360 nan 0.000 0.452 102 N N 0.592 119.243 118.700 -0.083 0.000 2.635 102 N HA -0.165 4.574 4.740 -0.002 0.000 0.191 102 N C 0.304 175.766 175.510 -0.081 0.000 1.155 102 N CA 0.798 53.808 53.050 -0.066 0.000 0.927 102 N CB 0.163 38.626 38.487 -0.039 0.000 0.976 102 N HN 0.000 nan 8.380 nan 0.000 0.448 103 K N 0.706 121.038 120.400 -0.113 0.000 3.146 103 K HA 0.329 4.648 4.320 -0.002 0.000 0.168 103 K C -1.147 175.355 176.600 -0.162 0.000 1.075 103 K CA -0.243 55.978 56.287 -0.109 0.000 0.843 103 K CB 0.413 32.867 32.500 -0.078 0.000 1.002 103 K HN 0.117 nan 8.250 nan 0.000 0.597 104 L N 2.572 123.678 121.223 -0.195 0.000 2.346 104 L HA 0.526 4.865 4.340 -0.002 0.000 0.276 104 L C -1.835 174.944 176.870 -0.152 0.000 1.006 104 L CA -1.956 52.733 54.840 -0.252 0.000 0.817 104 L CB 1.537 43.346 42.059 -0.417 0.000 1.272 104 L HN 0.215 nan 8.230 nan 0.000 0.421 105 P HA 0.101 nan 4.420 nan 0.000 0.272 105 P C 0.294 177.564 177.300 -0.051 0.000 1.223 105 P CA -0.338 62.723 63.100 -0.064 0.000 0.784 105 P CB 1.363 33.040 31.700 -0.038 0.000 0.923 106 A N 2.826 125.626 122.820 -0.034 0.000 1.883 106 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 106 A C 1.969 179.550 177.584 -0.004 0.000 1.186 106 A CA 1.993 54.017 52.037 -0.020 0.000 0.624 106 A CB -1.161 17.829 19.000 -0.016 0.000 0.822 106 A HN 0.632 nan 8.150 nan 0.000 0.444 107 E N -0.140 120.058 120.200 -0.003 0.000 2.187 107 E HA -0.221 4.128 4.350 -0.002 0.000 0.199 107 E C 1.688 178.316 176.600 0.046 0.000 1.004 107 E CA 1.328 57.733 56.400 0.009 0.000 0.813 107 E CB -0.458 29.235 29.700 -0.011 0.000 0.736 107 E HN 0.522 nan 8.360 nan 0.000 0.468 108 L N 0.296 121.556 121.223 0.062 0.000 1.988 108 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 108 L C 1.889 178.843 176.870 0.139 0.000 1.071 108 L CA 1.635 56.557 54.840 0.138 0.000 0.744 108 L CB -0.472 41.650 42.059 0.105 0.000 0.893 108 L HN 0.130 nan 8.230 nan 0.000 0.433 109 Q N -0.209 119.639 119.800 0.080 0.000 2.600 109 Q HA -0.073 4.266 4.340 -0.002 0.000 0.276 109 Q C 0.292 176.321 176.000 0.048 0.000 1.006 109 Q CA 0.221 56.070 55.803 0.076 0.000 0.942 109 Q CB 0.071 28.834 28.738 0.042 0.000 1.383 109 Q HN 0.349 nan 8.270 nan 0.000 0.414 110 E N -0.574 119.661 120.200 0.059 0.000 2.581 110 E HA 0.157 4.506 4.350 -0.002 0.000 0.195 110 E C -0.587 176.043 176.600 0.050 0.000 0.936 110 E CA -0.076 56.348 56.400 0.040 0.000 1.387 110 E CB 0.221 29.936 29.700 0.026 0.000 1.424 110 E HN 0.374 nan 8.360 nan 0.000 0.742 111 L N 3.447 124.718 121.223 0.080 0.000 2.543 111 L HA 0.063 4.402 4.340 -0.002 0.000 0.285 111 L C -1.172 175.740 176.870 0.071 0.000 1.236 111 L CA -0.854 54.040 54.840 0.091 0.000 0.871 111 L CB 0.001 42.148 42.059 0.147 0.000 1.121 111 L HN 0.199 nan 8.230 nan 0.000 0.501 112 P HA -0.249 nan 4.420 nan 0.000 0.238 112 P C 0.753 178.081 177.300 0.047 0.000 0.911 112 P CA 1.571 64.700 63.100 0.049 0.000 1.085 112 P CB -0.007 31.723 31.700 0.051 0.000 0.698 113 G N -1.320 107.513 108.800 0.054 0.000 3.314 113 G HA2 0.271 4.229 3.960 -0.002 0.000 0.238 113 G HA3 0.271 4.229 3.960 -0.002 0.000 0.238 113 G C 0.729 175.670 174.900 0.068 0.000 1.184 113 G CA -0.207 44.926 45.100 0.055 0.000 0.806 113 G HN 0.204 nan 8.290 nan 0.000 0.536 114 L N 2.321 123.589 121.223 0.075 0.000 2.719 114 L HA 0.135 4.474 4.340 -0.002 0.000 0.236 114 L C 1.949 178.841 176.870 0.037 0.000 1.285 114 L CA -0.423 54.471 54.840 0.089 0.000 1.222 114 L CB 0.280 42.412 42.059 0.121 0.000 1.493 114 L HN 0.258 nan 8.230 nan 0.000 0.415 115 S N -1.408 114.264 115.700 -0.046 0.000 2.356 115 S HA -0.140 4.328 4.470 -0.002 0.000 0.223 115 S C 1.001 175.440 174.600 -0.268 0.000 1.032 115 S CA 0.689 58.776 58.200 -0.187 0.000 1.005 115 S CB -0.380 62.625 63.200 -0.326 0.000 0.867 115 S HN 0.475 nan 8.310 nan 0.000 0.449 116 H N 3.052 122.128 119.070 0.009 0.000 3.089 116 H HA 0.411 4.966 4.556 -0.002 0.000 0.262 116 H C -0.243 174.922 175.328 -0.271 0.000 1.160 116 H CA 0.267 56.260 56.048 -0.092 0.000 1.482 116 H CB -0.292 29.523 29.762 0.090 0.000 1.511 116 H HN 0.602 nan 8.280 nan 0.000 0.483 117 Q N 2.779 122.337 119.800 -0.402 0.000 2.342 117 Q HA 0.442 4.781 4.340 -0.002 0.000 0.267 117 Q C -1.026 174.461 176.000 -0.855 0.000 1.038 117 Q CA -0.750 54.782 55.803 -0.452 0.000 0.832 117 Q CB 2.224 30.959 28.738 -0.005 0.000 1.323 117 Q HN 0.510 nan 8.270 nan 0.000 0.448 118 Y N 0.306 120.410 120.300 -0.327 0.000 2.391 118 Y HA 0.509 5.058 4.550 -0.002 0.000 0.341 118 Y C -1.035 174.618 175.900 -0.411 0.000 0.965 118 Y CA -0.782 57.224 58.100 -0.157 0.000 1.067 118 Y CB 1.349 39.768 38.460 -0.069 0.000 1.199 118 Y HN 0.575 nan 8.280 nan 0.000 0.450 119 W N 0.974 122.488 121.300 0.356 0.000 2.799 119 W HA 0.756 5.415 4.660 -0.002 0.000 0.349 119 W C -0.422 176.281 176.519 0.306 0.000 1.100 119 W CA -0.902 56.601 57.345 0.263 0.000 1.174 119 W CB 2.170 31.705 29.460 0.125 0.000 1.427 119 W HN 0.367 nan 8.180 nan 0.000 0.547 120 S N 1.256 117.242 115.700 0.476 0.000 2.543 120 S HA 0.876 5.345 4.470 -0.002 0.000 0.271 120 S C -1.277 173.464 174.600 0.234 0.000 1.148 120 S CA -0.163 58.223 58.200 0.311 0.000 0.914 120 S CB 0.959 64.399 63.200 0.400 0.000 1.096 120 S HN 1.282 nan 8.310 nan 0.000 0.471 121 A N 3.952 126.864 122.820 0.153 0.000 2.590 121 A HA 0.725 5.044 4.320 -0.002 0.000 0.294 121 A C -3.312 174.329 177.584 0.095 0.000 1.046 121 A CA -1.059 51.050 52.037 0.120 0.000 0.684 121 A CB 0.553 19.615 19.000 0.102 0.000 1.279 121 A HN 0.572 nan 8.150 nan 0.000 0.415 122 P HA 0.114 nan 4.420 nan 0.000 0.250 122 P C -0.136 177.198 177.300 0.057 0.000 1.161 122 P CA 0.719 63.879 63.100 0.101 0.000 0.863 122 P CB 0.063 31.857 31.700 0.157 0.000 0.827 123 S N 3.087 118.809 115.700 0.035 0.000 2.575 123 S HA 0.190 4.659 4.470 -0.002 0.000 0.295 123 S C 1.196 175.801 174.600 0.008 0.000 1.267 123 S CA 0.990 59.199 58.200 0.015 0.000 1.074 123 S CB -0.943 62.259 63.200 0.003 0.000 0.829 123 S HN 0.763 nan 8.310 nan 0.000 0.497 124 D N 0.109 120.511 120.400 0.003 0.000 2.772 124 D HA -0.040 4.598 4.640 -0.002 0.000 0.233 124 D C 0.171 176.470 176.300 -0.001 0.000 1.143 124 D CA 1.481 55.480 54.000 -0.003 0.000 0.700 124 D CB -2.416 38.379 40.800 -0.008 0.000 1.076 124 D HN 1.050 nan 8.370 nan 0.000 0.430 125 K N -2.219 118.187 120.400 0.011 0.000 3.446 125 K HA 0.697 5.016 4.320 -0.002 0.000 0.168 125 K C 0.328 176.955 176.600 0.044 0.000 1.108 125 K CA 1.583 57.879 56.287 0.014 0.000 0.738 125 K CB -0.607 31.895 32.500 0.003 0.000 0.912 125 K HN 2.006 nan 8.250 nan 0.000 0.541 126 E N -0.651 119.569 120.200 0.033 0.000 2.504 126 E HA 0.442 4.791 4.350 -0.002 0.000 0.266 126 E C 1.543 178.183 176.600 0.065 0.000 1.239 126 E CA 0.795 57.218 56.400 0.039 0.000 1.064 126 E CB -0.482 29.225 29.700 0.012 0.000 0.996 126 E HN 2.121 nan 8.360 nan 0.000 0.479 127 G N -1.626 107.206 108.800 0.053 0.000 2.175 127 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.265 127 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.265 127 G C 0.866 175.840 174.900 0.123 0.000 0.979 127 G CA 1.685 46.822 45.100 0.062 0.000 0.663 127 G HN 1.287 nan 8.290 nan 0.000 0.533 128 Y N 1.233 121.530 120.300 -0.005 0.000 2.314 128 Y HA 0.405 4.953 4.550 -0.002 0.000 0.294 128 Y C 1.887 177.803 175.900 0.026 0.000 1.139 128 Y CA 1.909 60.014 58.100 0.008 0.000 1.162 128 Y CB 0.235 38.700 38.460 0.008 0.000 1.121 128 Y HN 0.855 nan 8.280 nan 0.000 0.529 129 S N -1.702 113.855 115.700 -0.238 0.000 4.267 129 S HA 0.603 5.072 4.470 -0.002 0.000 0.252 129 S C 0.307 174.828 174.600 -0.133 0.000 1.024 129 S CA -0.060 57.954 58.200 -0.310 0.000 1.207 129 S CB 0.525 63.529 63.200 -0.326 0.000 1.873 129 S HN 1.192 nan 8.310 nan 0.000 0.562 130 G N -0.406 108.372 108.800 -0.037 0.000 2.699 130 G HA2 0.426 4.384 3.960 -0.002 0.000 0.686 130 G HA3 0.426 4.384 3.960 -0.002 0.000 0.686 130 G C -0.584 174.332 174.900 0.026 0.000 1.301 130 G CA -0.005 45.123 45.100 0.047 0.000 0.816 130 G HN 2.078 nan 8.290 nan 0.000 0.595 131 V N -1.637 118.344 119.914 0.113 0.000 3.159 131 V HA 1.082 5.201 4.120 -0.002 0.000 0.308 131 V C 0.494 176.643 176.094 0.092 0.000 1.190 131 V CA 0.139 62.479 62.300 0.066 0.000 1.037 131 V CB 1.613 33.472 31.823 0.060 0.000 1.060 131 V HN 2.663 nan 8.190 nan 0.000 0.437 132 G N 0.214 108.963 108.800 -0.085 0.000 2.642 132 G HA2 0.768 4.726 3.960 -0.002 0.000 0.293 132 G HA3 0.768 4.726 3.960 -0.002 0.000 0.293 132 G C -2.004 172.682 174.900 -0.357 0.000 1.341 132 G CA -0.856 43.964 45.100 -0.468 0.000 0.916 132 G HN 1.343 nan 8.290 nan 0.000 0.474 133 L N 0.668 121.632 121.223 -0.432 0.000 2.541 133 L HA 0.620 4.959 4.340 -0.002 0.000 0.266 133 L C -1.725 175.079 176.870 -0.110 0.000 0.966 133 L CA -0.703 54.060 54.840 -0.129 0.000 0.871 133 L CB 1.545 43.614 42.059 0.018 0.000 1.232 133 L HN 0.382 nan 8.230 nan 0.000 0.408 134 L N 4.089 125.291 121.223 -0.034 0.000 2.356 134 L HA 0.702 5.041 4.340 -0.002 0.000 0.277 134 L C -0.032 176.933 176.870 0.158 0.000 0.996 134 L CA -0.070 54.786 54.840 0.028 0.000 0.822 134 L CB 1.822 43.899 42.059 0.031 0.000 1.256 134 L HN 0.490 nan 8.230 nan 0.000 0.413 135 S N 1.751 117.595 115.700 0.239 0.000 2.638 135 S HA 0.612 5.081 4.470 -0.002 0.000 0.302 135 S C 0.871 175.647 174.600 0.293 0.000 1.096 135 S CA -0.592 57.785 58.200 0.296 0.000 0.953 135 S CB 1.580 65.053 63.200 0.455 0.000 1.107 135 S HN 0.694 nan 8.310 nan 0.000 0.503 136 R N 0.508 121.161 120.500 0.254 0.000 2.080 136 R HA 0.176 4.515 4.340 -0.002 0.000 0.222 136 R C 0.407 176.937 176.300 0.385 0.000 1.107 136 R CA 0.734 56.978 56.100 0.239 0.000 0.980 136 R CB -0.068 30.324 30.300 0.153 0.000 0.879 136 R HN 0.613 nan 8.270 nan 0.000 0.439 137 Q N -0.243 119.751 119.800 0.324 0.000 2.226 137 Q HA 0.236 4.574 4.340 -0.002 0.000 0.256 137 Q C -1.051 174.959 176.000 0.017 0.000 0.962 137 Q CA -0.689 55.246 55.803 0.220 0.000 0.887 137 Q CB 2.584 31.427 28.738 0.174 0.000 1.282 137 Q HN 0.144 nan 8.270 nan 0.000 0.449 138 C N 4.333 123.329 119.300 -0.506 0.000 2.566 138 C HA 0.360 4.819 4.460 -0.002 0.000 0.393 138 C C -1.759 173.075 174.990 -0.260 0.000 1.309 138 C CA -1.522 57.114 59.018 -0.638 0.000 1.801 138 C CB -0.483 26.823 27.740 -0.724 0.000 2.493 138 C HN 0.580 nan 8.230 nan 0.000 0.575 139 P HA 0.029 nan 4.420 nan 0.000 0.271 139 P C 0.622 177.619 177.300 -0.504 0.000 1.233 139 P CA -0.196 62.425 63.100 -0.799 0.000 0.789 139 P CB 0.551 31.593 31.700 -1.097 0.000 0.951 140 L N -0.235 120.678 121.223 -0.516 0.000 2.044 140 L HA 0.077 4.415 4.340 -0.002 0.000 0.205 140 L C 1.358 178.061 176.870 -0.279 0.000 1.075 140 L CA 1.887 56.547 54.840 -0.301 0.000 0.747 140 L CB -1.098 40.812 42.059 -0.248 0.000 0.903 140 L HN 0.558 nan 8.230 nan 0.000 0.435 141 K N -1.209 118.975 120.400 -0.360 0.000 2.561 141 K HA 0.468 4.787 4.320 -0.002 0.000 0.254 141 K C -1.746 174.619 176.600 -0.391 0.000 0.942 141 K CA -0.417 55.692 56.287 -0.297 0.000 0.818 141 K CB 1.983 34.363 32.500 -0.200 0.000 1.306 141 K HN -0.263 nan 8.250 nan 0.000 0.435 142 V N 1.872 121.544 119.914 -0.404 0.000 2.630 142 V HA 0.631 4.750 4.120 -0.002 0.000 0.305 142 V C -0.400 175.498 176.094 -0.327 0.000 1.046 142 V CA -0.618 61.374 62.300 -0.512 0.000 0.934 142 V CB 1.584 32.926 31.823 -0.802 0.000 1.003 142 V HN 0.803 nan 8.190 nan 0.000 0.451 143 S N 2.669 118.145 115.700 -0.375 0.000 2.546 143 S HA 0.744 5.213 4.470 -0.002 0.000 0.272 143 S C -1.510 172.924 174.600 -0.278 0.000 1.140 143 S CA -0.528 57.568 58.200 -0.173 0.000 0.920 143 S CB 1.140 64.314 63.200 -0.044 0.000 1.083 143 S HN 0.441 nan 8.310 nan 0.000 0.476 144 Y N 2.339 122.664 120.300 0.041 0.000 2.565 144 Y HA 0.737 5.286 4.550 -0.002 0.000 0.325 144 Y C 1.590 177.512 175.900 0.037 0.000 1.221 144 Y CA 0.353 58.487 58.100 0.056 0.000 1.316 144 Y CB 0.164 38.661 38.460 0.062 0.000 1.404 144 Y HN 1.243 nan 8.280 nan 0.000 0.527 145 G N 0.545 109.460 108.800 0.192 0.000 2.625 145 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.311 145 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.311 145 G C 0.234 174.983 174.900 -0.252 0.000 1.324 145 G CA 0.554 45.674 45.100 0.034 0.000 0.918 145 G HN 1.206 nan 8.290 nan 0.000 0.556 146 I N -2.965 117.340 120.570 -0.442 0.000 4.050 146 I HA 0.574 4.743 4.170 -0.002 0.000 0.327 146 I C 1.185 177.059 176.117 -0.404 0.000 1.473 146 I CA 0.539 61.187 61.300 -1.087 0.000 1.124 146 I CB 0.290 37.565 38.000 -1.208 0.000 1.129 146 I HN 2.236 nan 8.210 nan 0.000 0.428 147 G N 2.352 111.069 108.800 -0.138 0.000 2.370 147 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.295 147 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.295 147 G C -0.444 174.454 174.900 -0.004 0.000 1.045 147 G CA 0.581 45.670 45.100 -0.018 0.000 1.199 147 G HN 0.711 nan 8.290 nan 0.000 0.513 148 D N 0.095 120.497 120.400 0.004 0.000 2.668 148 D HA 0.091 4.730 4.640 -0.002 0.000 0.234 148 D C 0.961 177.251 176.300 -0.017 0.000 1.349 148 D CA -0.033 53.975 54.000 0.013 0.000 0.889 148 D CB -0.006 40.853 40.800 0.099 0.000 1.520 148 D HN 0.357 nan 8.370 nan 0.000 0.521 149 E N 1.506 121.694 120.200 -0.021 0.000 2.277 149 E HA -0.315 4.034 4.350 -0.002 0.000 0.216 149 E C 1.317 177.884 176.600 -0.055 0.000 1.068 149 E CA 2.044 58.430 56.400 -0.023 0.000 0.866 149 E CB 0.229 29.914 29.700 -0.025 0.000 0.749 149 E HN 0.622 nan 8.360 nan 0.000 0.465 150 E N -0.879 119.228 120.200 -0.156 0.000 2.153 150 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 150 E C 1.089 177.608 176.600 -0.135 0.000 0.988 150 E CA 1.233 57.497 56.400 -0.227 0.000 0.811 150 E CB 0.016 29.491 29.700 -0.375 0.000 0.746 150 E HN 0.526 nan 8.360 nan 0.000 0.466 151 H N -0.576 118.619 119.070 0.208 0.000 2.549 151 H HA 0.161 4.715 4.556 -0.002 0.000 0.279 151 H C -0.024 175.459 175.328 0.259 0.000 1.018 151 H CA 0.144 56.399 56.048 0.345 0.000 1.175 151 H CB 0.586 30.587 29.762 0.399 0.000 1.485 151 H HN 0.186 nan 8.280 nan 0.000 0.543 152 D N 0.639 121.165 120.400 0.211 0.000 2.501 152 D HA 0.034 4.673 4.640 -0.002 0.000 0.226 152 D C 1.143 177.511 176.300 0.115 0.000 1.198 152 D CA 0.057 54.153 54.000 0.160 0.000 0.830 152 D CB 0.865 41.724 40.800 0.099 0.000 1.014 152 D HN 0.183 nan 8.370 nan 0.000 0.496 153 Q N 0.130 119.992 119.800 0.104 0.000 2.408 153 Q HA 0.076 4.414 4.340 -0.002 0.000 0.205 153 Q C 0.682 176.737 176.000 0.091 0.000 0.919 153 Q CA 0.480 56.321 55.803 0.064 0.000 0.932 153 Q CB 0.487 29.235 28.738 0.015 0.000 1.058 153 Q HN 0.455 nan 8.270 nan 0.000 0.517 154 E N 0.222 120.504 120.200 0.137 0.000 2.585 154 E HA 0.250 4.599 4.350 -0.002 0.000 0.206 154 E C 0.108 176.803 176.600 0.158 0.000 1.007 154 E CA -0.232 56.282 56.400 0.190 0.000 1.028 154 E CB 0.397 30.246 29.700 0.248 0.000 1.087 154 E HN 0.237 nan 8.360 nan 0.000 0.455 155 G N 2.516 111.404 108.800 0.147 0.000 2.293 155 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.271 155 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.271 155 G C 0.648 175.641 174.900 0.155 0.000 0.857 155 G CA 0.617 45.810 45.100 0.156 0.000 1.221 155 G HN 0.356 nan 8.290 nan 0.000 0.445 156 R N -1.293 119.298 120.500 0.152 0.000 2.290 156 R HA 0.285 4.624 4.340 -0.002 0.000 0.197 156 R C 0.566 176.965 176.300 0.166 0.000 0.913 156 R CA 0.221 56.396 56.100 0.126 0.000 1.040 156 R CB 0.883 31.172 30.300 -0.017 0.000 0.992 156 R HN 0.348 nan 8.270 nan 0.000 0.500 157 V N 1.469 121.502 119.914 0.199 0.000 2.823 157 V HA 0.485 4.604 4.120 -0.002 0.000 0.312 157 V C -0.498 175.691 176.094 0.159 0.000 1.072 157 V CA -0.811 61.608 62.300 0.197 0.000 0.937 157 V CB 2.638 34.589 31.823 0.212 0.000 1.013 157 V HN 0.040 nan 8.190 nan 0.000 0.430 158 I N 3.082 123.713 120.570 0.102 0.000 2.656 158 I HA 0.572 4.741 4.170 -0.002 0.000 0.292 158 I C -1.274 174.825 176.117 -0.031 0.000 1.144 158 I CA -0.827 60.434 61.300 -0.066 0.000 1.038 158 I CB 2.524 40.463 38.000 -0.102 0.000 1.244 158 I HN 0.267 nan 8.210 nan 0.000 0.420 159 V N 4.524 124.363 119.914 -0.126 0.000 2.483 159 V HA 0.730 4.849 4.120 -0.002 0.000 0.297 159 V C -0.182 175.785 176.094 -0.212 0.000 1.027 159 V CA -0.507 61.751 62.300 -0.071 0.000 0.855 159 V CB 1.700 33.531 31.823 0.014 0.000 0.995 159 V HN 0.803 nan 8.190 nan 0.000 0.424 160 A N 3.594 126.304 122.820 -0.184 0.000 2.318 160 A HA 0.736 5.055 4.320 -0.002 0.000 0.317 160 A C -0.378 176.975 177.584 -0.386 0.000 1.159 160 A CA -0.530 51.292 52.037 -0.357 0.000 0.799 160 A CB 1.084 19.919 19.000 -0.275 0.000 1.194 160 A HN 0.764 nan 8.150 nan 0.000 0.479 161 E N 2.980 122.871 120.200 -0.514 0.000 2.134 161 E HA 0.520 4.869 4.350 -0.002 0.000 0.278 161 E C -1.446 174.779 176.600 -0.626 0.000 0.959 161 E CA -0.125 56.014 56.400 -0.435 0.000 0.783 161 E CB 0.599 30.120 29.700 -0.297 0.000 1.095 161 E HN 0.502 nan 8.360 nan 0.000 0.399 162 F N 1.891 121.577 119.950 -0.441 0.000 2.525 162 F HA 0.196 4.722 4.527 -0.002 0.000 0.346 162 F C 1.417 177.087 175.800 -0.216 0.000 1.072 162 F CA -0.563 57.229 58.000 -0.347 0.000 1.033 162 F CB 0.806 39.513 39.000 -0.488 0.000 1.324 162 F HN 0.439 nan 8.300 nan 0.000 0.491 163 D N -0.219 120.248 120.400 0.111 0.000 2.087 163 D HA -0.160 4.478 4.640 -0.002 0.000 0.192 163 D C 1.813 178.173 176.300 0.101 0.000 0.993 163 D CA 2.102 56.147 54.000 0.076 0.000 0.828 163 D CB -0.446 40.412 40.800 0.096 0.000 0.968 163 D HN 0.305 nan 8.370 nan 0.000 0.448 164 S N -0.782 115.039 115.700 0.202 0.000 2.527 164 S HA 0.186 4.654 4.470 -0.002 0.000 0.222 164 S C 0.258 175.074 174.600 0.360 0.000 0.985 164 S CA 0.119 58.470 58.200 0.251 0.000 0.921 164 S CB -0.220 63.138 63.200 0.262 0.000 0.772 164 S HN 0.411 nan 8.310 nan 0.000 0.529 165 F N -1.881 118.119 119.950 0.083 0.000 3.122 165 F HA 0.690 5.216 4.527 -0.002 0.000 0.325 165 F C -2.058 173.810 175.800 0.113 0.000 1.162 165 F CA -1.759 56.281 58.000 0.067 0.000 0.876 165 F CB 0.862 39.889 39.000 0.044 0.000 1.429 165 F HN -0.328 nan 8.300 nan 0.000 0.484 166 V N 2.324 122.174 119.914 -0.107 0.000 2.483 166 V HA 0.626 4.745 4.120 -0.002 0.000 0.297 166 V C -1.021 175.089 176.094 0.027 0.000 1.027 166 V CA -0.549 61.646 62.300 -0.176 0.000 0.855 166 V CB 1.321 33.089 31.823 -0.093 0.000 0.995 166 V HN 0.863 nan 8.190 nan 0.000 0.424 167 L N 6.049 127.277 121.223 0.008 0.000 2.334 167 L HA 0.858 5.197 4.340 -0.002 0.000 0.275 167 L C -0.670 176.280 176.870 0.134 0.000 1.036 167 L CA -0.012 54.963 54.840 0.226 0.000 0.807 167 L CB 1.929 44.199 42.059 0.352 0.000 1.231 167 L HN 0.457 nan 8.230 nan 0.000 0.438 168 V N 3.425 123.435 119.914 0.159 0.000 2.567 168 V HA 0.401 4.520 4.120 -0.002 0.000 0.298 168 V C -0.215 175.983 176.094 0.174 0.000 1.047 168 V CA -0.524 61.867 62.300 0.150 0.000 0.880 168 V CB 1.641 33.554 31.823 0.150 0.000 1.009 168 V HN 0.863 nan 8.190 nan 0.000 0.429 169 T N 3.471 118.115 114.554 0.150 0.000 2.929 169 T HA 0.888 5.237 4.350 -0.002 0.000 0.284 169 T C -0.283 174.518 174.700 0.168 0.000 1.014 169 T CA 0.376 62.549 62.100 0.122 0.000 1.051 169 T CB 1.432 70.340 68.868 0.065 0.000 1.028 169 T HN 1.310 nan 8.240 nan 0.000 0.485 170 A N 2.810 125.721 122.820 0.152 0.000 2.608 170 A HA 0.602 4.921 4.320 -0.002 0.000 0.292 170 A C -2.085 175.575 177.584 0.127 0.000 1.066 170 A CA -0.644 51.490 52.037 0.162 0.000 0.676 170 A CB 1.255 20.401 19.000 0.243 0.000 1.277 170 A HN 0.852 nan 8.150 nan 0.000 0.413 171 Y N 2.194 122.430 120.300 -0.107 0.000 2.748 171 Y HA 0.492 5.041 4.550 -0.002 0.000 0.359 171 Y C -0.332 175.362 175.900 -0.343 0.000 1.030 171 Y CA -1.129 56.847 58.100 -0.206 0.000 1.169 171 Y CB 0.391 38.716 38.460 -0.225 0.000 1.127 171 Y HN 0.546 nan 8.280 nan 0.000 0.644 172 V N 7.478 127.097 119.914 -0.493 0.000 2.752 172 V HA -0.010 4.109 4.120 -0.002 0.000 0.306 172 V C -1.741 173.708 176.094 -1.075 0.000 1.099 172 V CA -0.669 61.155 62.300 -0.794 0.000 1.240 172 V CB 0.088 31.682 31.823 -0.383 0.000 0.887 172 V HN 0.587 nan 8.190 nan 0.000 0.499 173 P HA 0.010 nan 4.420 nan 0.000 0.268 173 P C -0.373 176.583 177.300 -0.573 0.000 1.204 173 P CA -0.211 62.383 63.100 -0.843 0.000 0.768 173 P CB 0.486 31.822 31.700 -0.607 0.000 0.842 174 N N 2.501 120.926 118.700 -0.457 0.000 2.513 174 N HA 0.032 4.771 4.740 -0.002 0.000 0.268 174 N C 1.243 176.652 175.510 -0.168 0.000 1.180 174 N CA -0.019 52.856 53.050 -0.292 0.000 0.948 174 N CB 0.820 39.162 38.487 -0.241 0.000 1.083 174 N HN 0.351 nan 8.380 nan 0.000 0.455 175 A N 2.838 125.582 122.820 -0.127 0.000 2.272 175 A HA 0.162 4.481 4.320 -0.002 0.000 0.213 175 A C 1.081 178.649 177.584 -0.027 0.000 1.183 175 A CA 0.937 52.939 52.037 -0.057 0.000 0.719 175 A CB -1.272 17.708 19.000 -0.033 0.000 0.771 175 A HN 1.136 nan 8.150 nan 0.000 0.484 176 G N -1.102 107.671 108.800 -0.044 0.000 2.757 176 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.686 176 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.686 176 G C -0.261 174.632 174.900 -0.011 0.000 1.452 176 G CA -0.096 44.992 45.100 -0.019 0.000 0.922 176 G HN 1.153 nan 8.290 nan 0.000 0.588 177 R N 1.171 121.669 120.500 -0.003 0.000 2.537 177 R HA 0.523 4.862 4.340 -0.002 0.000 0.280 177 R C 1.714 178.024 176.300 0.016 0.000 1.058 177 R CA 1.594 57.700 56.100 0.008 0.000 1.057 177 R CB 0.296 30.605 30.300 0.014 0.000 0.973 177 R HN 2.570 nan 8.270 nan 0.000 0.438 178 G N 3.322 112.137 108.800 0.024 0.000 2.184 178 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.264 178 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.264 178 G C 0.450 175.365 174.900 0.025 0.000 0.975 178 G CA 0.148 45.263 45.100 0.026 0.000 0.642 178 G HN 0.842 nan 8.290 nan 0.000 0.536 179 L N -1.890 119.347 121.223 0.024 0.000 4.232 179 L HA -0.329 4.010 4.340 -0.002 0.000 0.415 179 L C 2.419 179.304 176.870 0.026 0.000 1.168 179 L CA 1.046 55.901 54.840 0.025 0.000 0.966 179 L CB -2.164 39.914 42.059 0.032 0.000 2.052 179 L HN 0.982 nan 8.230 nan 0.000 0.887 180 V N -2.388 117.539 119.914 0.022 0.000 2.255 180 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 180 V C 2.106 178.224 176.094 0.039 0.000 1.051 180 V CA 2.007 64.322 62.300 0.024 0.000 1.018 180 V CB -0.507 31.323 31.823 0.012 0.000 0.641 180 V HN 0.552 nan 8.190 nan 0.000 0.445 181 R N 0.223 120.751 120.500 0.046 0.000 2.325 181 R HA 0.241 4.579 4.340 -0.002 0.000 0.214 181 R C 1.825 178.187 176.300 0.102 0.000 0.961 181 R CA 0.380 56.539 56.100 0.099 0.000 1.086 181 R CB -0.288 30.080 30.300 0.114 0.000 1.037 181 R HN 0.513 nan 8.270 nan 0.000 0.493 182 L N 1.595 122.851 121.223 0.056 0.000 1.989 182 L HA -0.233 4.106 4.340 -0.002 0.000 0.211 182 L C 2.228 179.124 176.870 0.043 0.000 1.071 182 L CA 2.024 56.885 54.840 0.035 0.000 0.749 182 L CB -0.464 41.612 42.059 0.029 0.000 0.890 182 L HN 0.179 nan 8.230 nan 0.000 0.431 183 E N -1.767 118.473 120.200 0.067 0.000 2.097 183 E HA -0.347 4.002 4.350 -0.002 0.000 0.196 183 E C 2.268 178.931 176.600 0.104 0.000 1.000 183 E CA 1.839 58.284 56.400 0.075 0.000 0.804 183 E CB -0.515 29.233 29.700 0.081 0.000 0.740 183 E HN 0.625 nan 8.360 nan 0.000 0.454 184 Y N 1.087 121.414 120.300 0.046 0.000 2.224 184 Y HA -0.180 4.369 4.550 -0.002 0.000 0.289 184 Y C 2.277 178.239 175.900 0.104 0.000 1.146 184 Y CA 1.972 60.121 58.100 0.082 0.000 1.182 184 Y CB -0.426 38.069 38.460 0.058 0.000 0.983 184 Y HN -0.032 nan 8.280 nan 0.000 0.524 185 R N 0.842 121.208 120.500 -0.223 0.000 2.115 185 R HA -0.244 4.094 4.340 -0.002 0.000 0.239 185 R C 2.258 178.470 176.300 -0.147 0.000 1.133 185 R CA 2.544 58.486 56.100 -0.263 0.000 0.935 185 R CB -0.961 29.268 30.300 -0.118 0.000 0.853 185 R HN 0.544 nan 8.270 nan 0.000 0.433 186 Q N -0.515 119.247 119.800 -0.064 0.000 2.197 186 Q HA -0.146 4.192 4.340 -0.002 0.000 0.207 186 Q C 2.186 178.169 176.000 -0.028 0.000 0.984 186 Q CA 2.039 57.830 55.803 -0.021 0.000 0.869 186 Q CB -0.098 28.640 28.738 0.001 0.000 0.906 186 Q HN 0.349 nan 8.270 nan 0.000 0.426 187 R N -0.566 119.908 120.500 -0.042 0.000 2.148 187 R HA -0.112 4.226 4.340 -0.002 0.000 0.223 187 R C 1.991 178.245 176.300 -0.076 0.000 1.088 187 R CA 1.063 57.169 56.100 0.010 0.000 0.985 187 R CB -0.278 30.096 30.300 0.123 0.000 0.880 187 R HN 0.500 nan 8.270 nan 0.000 0.451 188 W N 2.582 123.590 121.300 -0.488 0.000 2.443 188 W HA -0.102 4.557 4.660 -0.001 0.000 0.296 188 W C 0.540 176.844 176.519 -0.359 0.000 1.202 188 W CA 1.030 57.929 57.345 -0.743 0.000 1.312 188 W CB -0.273 28.671 29.460 -0.860 0.000 1.120 188 W HN -0.007 nan 8.180 nan 0.000 0.536 189 D N 0.764 121.167 120.400 0.005 0.000 2.123 189 D HA -0.243 4.396 4.640 -0.002 0.000 0.196 189 D C 1.908 178.161 176.300 -0.079 0.000 0.992 189 D CA 2.138 56.157 54.000 0.032 0.000 0.833 189 D CB -0.487 40.360 40.800 0.079 0.000 0.954 189 D HN 0.390 nan 8.370 nan 0.000 0.455 190 E N 0.056 120.203 120.200 -0.088 0.000 2.072 190 E HA -0.071 4.278 4.350 -0.002 0.000 0.190 190 E C 1.990 178.527 176.600 -0.106 0.000 0.982 190 E CA 0.982 57.338 56.400 -0.074 0.000 0.803 190 E CB -0.004 29.674 29.700 -0.037 0.000 0.755 190 E HN 0.176 nan 8.360 nan 0.000 0.453 191 A N 0.259 122.978 122.820 -0.168 0.000 1.902 191 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 191 A C 1.993 179.463 177.584 -0.190 0.000 1.181 191 A CA 1.153 53.090 52.037 -0.167 0.000 0.623 191 A CB -0.745 18.132 19.000 -0.205 0.000 0.818 191 A HN 0.465 nan 8.150 nan 0.000 0.443 192 F N 0.396 119.981 119.950 -0.608 0.000 2.163 192 F HA -0.021 4.505 4.527 -0.002 0.000 0.297 192 F C 2.306 177.995 175.800 -0.185 0.000 1.094 192 F CA 1.452 59.135 58.000 -0.528 0.000 1.290 192 F CB -0.359 38.107 39.000 -0.890 0.000 1.017 192 F HN 0.226 nan 8.300 nan 0.000 0.483 193 R N 0.558 120.961 120.500 -0.162 0.000 2.081 193 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 193 R C 2.428 178.619 176.300 -0.181 0.000 1.131 193 R CA 1.735 57.711 56.100 -0.206 0.000 0.960 193 R CB -0.335 29.883 30.300 -0.136 0.000 0.856 193 R HN 0.255 nan 8.270 nan 0.000 0.436 194 K N -0.331 120.002 120.400 -0.112 0.000 2.025 194 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 194 K C 1.934 178.491 176.600 -0.071 0.000 1.049 194 K CA 1.580 57.820 56.287 -0.079 0.000 0.933 194 K CB -0.316 32.162 32.500 -0.037 0.000 0.714 194 K HN 0.180 nan 8.250 nan 0.000 0.438 195 F N 1.772 121.598 119.950 -0.206 0.000 2.161 195 F HA -0.155 4.371 4.527 -0.002 0.000 0.300 195 F C 1.606 177.249 175.800 -0.262 0.000 1.089 195 F CA 1.257 59.136 58.000 -0.202 0.000 1.282 195 F CB -0.119 38.769 39.000 -0.187 0.000 1.010 195 F HN -0.008 nan 8.300 nan 0.000 0.485 196 L N 0.052 120.988 121.223 -0.480 0.000 2.056 196 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 196 L C 2.585 179.202 176.870 -0.422 0.000 1.078 196 L CA 1.392 55.880 54.840 -0.588 0.000 0.749 196 L CB -0.687 41.038 42.059 -0.556 0.000 0.901 196 L HN 0.055 nan 8.230 nan 0.000 0.433 197 K N -0.000 120.218 120.400 -0.304 0.000 2.113 197 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 197 K C 1.982 178.444 176.600 -0.229 0.000 1.047 197 K CA 1.272 57.424 56.287 -0.225 0.000 0.928 197 K CB -0.427 31.973 32.500 -0.167 0.000 0.716 197 K HN 0.426 nan 8.250 nan 0.000 0.446 198 G N 1.682 110.323 108.800 -0.266 0.000 2.739 198 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.216 198 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.216 198 G C 1.413 176.154 174.900 -0.266 0.000 1.298 198 G CA 1.212 46.164 45.100 -0.246 0.000 0.804 198 G HN 0.189 nan 8.290 nan 0.000 0.623 199 L N 1.038 122.030 121.223 -0.385 0.000 2.034 199 L HA -0.252 4.086 4.340 -0.002 0.000 0.217 199 L C 3.457 180.201 176.870 -0.211 0.000 1.077 199 L CA 1.549 56.202 54.840 -0.311 0.000 0.769 199 L CB -0.718 41.103 42.059 -0.396 0.000 0.890 199 L HN 0.349 nan 8.230 nan 0.000 0.435 200 A N 0.407 123.097 122.820 -0.215 0.000 1.917 200 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 200 A C 2.527 180.039 177.584 -0.121 0.000 1.182 200 A CA 2.429 54.375 52.037 -0.153 0.000 0.633 200 A CB -0.921 17.980 19.000 -0.165 0.000 0.819 200 A HN 0.602 nan 8.150 nan 0.000 0.448 201 S N -0.390 115.234 115.700 -0.128 0.000 2.420 201 S HA -0.202 4.267 4.470 -0.002 0.000 0.237 201 S C 1.811 176.362 174.600 -0.082 0.000 1.023 201 S CA 1.295 59.435 58.200 -0.099 0.000 0.991 201 S CB -0.353 62.788 63.200 -0.098 0.000 0.792 201 S HN 0.669 nan 8.310 nan 0.000 0.488 202 R N 1.577 122.023 120.500 -0.089 0.000 1.802 202 R HA 0.305 4.644 4.340 -0.002 0.000 0.149 202 R C 0.508 176.776 176.300 -0.053 0.000 1.595 202 R CA 0.327 56.385 56.100 -0.071 0.000 1.574 202 R CB -0.133 30.117 30.300 -0.083 0.000 0.923 202 R HN 0.353 nan 8.270 nan 0.000 0.524 203 K N 1.253 121.624 120.400 -0.049 0.000 2.179 203 K HA 0.313 4.632 4.320 -0.002 0.000 0.238 203 K C -2.434 174.168 176.600 0.003 0.000 1.033 203 K CA -1.748 54.531 56.287 -0.013 0.000 0.926 203 K CB 0.067 32.563 32.500 -0.006 0.000 1.151 203 K HN 0.036 nan 8.250 nan 0.000 0.492 204 P HA 0.089 nan 4.420 nan 0.000 0.275 204 P C -1.192 176.177 177.300 0.115 0.000 1.227 204 P CA -0.404 62.738 63.100 0.070 0.000 0.781 204 P CB 0.488 32.242 31.700 0.090 0.000 0.906 205 L N 4.722 125.987 121.223 0.071 0.000 2.309 205 L HA 0.494 4.833 4.340 -0.002 0.000 0.282 205 L C -1.048 175.903 176.870 0.135 0.000 1.036 205 L CA -0.320 54.570 54.840 0.083 0.000 0.806 205 L CB 1.555 43.600 42.059 -0.024 0.000 1.220 205 L HN 0.066 nan 8.230 nan 0.000 0.429 206 V N 6.339 126.382 119.914 0.215 0.000 2.357 206 V HA 0.363 4.482 4.120 -0.002 0.000 0.281 206 V C -0.634 175.596 176.094 0.226 0.000 1.015 206 V CA -0.512 61.935 62.300 0.245 0.000 0.827 206 V CB 1.199 33.225 31.823 0.338 0.000 1.018 206 V HN 0.661 nan 8.190 nan 0.000 0.432 207 L N 7.276 128.603 121.223 0.174 0.000 2.272 207 L HA 0.858 5.197 4.340 -0.002 0.000 0.289 207 L C -0.131 176.823 176.870 0.140 0.000 1.032 207 L CA 0.030 54.959 54.840 0.148 0.000 0.810 207 L CB 0.975 43.087 42.059 0.088 0.000 1.205 207 L HN 0.866 nan 8.230 nan 0.000 0.422 208 C N 2.846 122.187 119.300 0.067 0.000 2.712 208 C HA 1.082 5.541 4.460 -0.002 0.000 0.308 208 C C 0.130 175.069 174.990 -0.086 0.000 1.201 208 C CA 0.189 59.106 59.018 -0.169 0.000 1.554 208 C CB 0.731 28.129 27.740 -0.569 0.000 2.117 208 C HN 1.497 nan 8.230 nan 0.000 0.480 209 G N 1.721 110.457 108.800 -0.106 0.000 2.369 209 G HA2 0.274 4.233 3.960 -0.002 0.000 0.295 209 G HA3 0.274 4.233 3.960 -0.002 0.000 0.295 209 G C -1.749 173.189 174.900 0.063 0.000 1.298 209 G CA -0.245 44.842 45.100 -0.022 0.000 0.940 209 G HN 0.999 nan 8.290 nan 0.000 0.536 210 D N 0.792 121.219 120.400 0.044 0.000 2.348 210 D HA 0.238 4.877 4.640 -0.002 0.000 0.259 210 D C 1.382 177.746 176.300 0.107 0.000 1.296 210 D CA -0.152 53.891 54.000 0.071 0.000 0.931 210 D CB 0.358 41.166 40.800 0.013 0.000 1.067 210 D HN 0.339 nan 8.370 nan 0.000 0.503 211 L N 3.579 124.904 121.223 0.169 0.000 2.688 211 L HA 0.096 4.435 4.340 -0.002 0.000 0.234 211 L C 0.994 177.889 176.870 0.042 0.000 1.192 211 L CA -0.380 54.537 54.840 0.129 0.000 0.984 211 L CB -0.607 41.583 42.059 0.218 0.000 1.232 211 L HN 0.423 nan 8.230 nan 0.000 0.465 212 N N 1.660 120.349 118.700 -0.017 0.000 2.722 212 N HA -0.207 4.532 4.740 -0.002 0.000 0.274 212 N C -0.819 174.660 175.510 -0.051 0.000 0.987 212 N CA 0.700 53.688 53.050 -0.103 0.000 0.817 212 N CB -0.347 37.988 38.487 -0.252 0.000 0.921 212 N HN 0.224 nan 8.380 nan 0.000 0.565 213 V N -0.386 119.549 119.914 0.034 0.000 3.036 213 V HA 0.585 4.704 4.120 -0.002 0.000 0.280 213 V C -1.431 174.757 176.094 0.157 0.000 1.497 213 V CA -0.324 62.025 62.300 0.082 0.000 0.982 213 V CB 1.864 33.703 31.823 0.025 0.000 1.171 213 V HN 0.293 nan 8.190 nan 0.000 0.444 214 A N 4.068 127.089 122.820 0.335 0.000 2.540 214 A HA 0.460 4.779 4.320 -0.002 0.000 0.340 214 A C 0.708 178.527 177.584 0.392 0.000 1.424 214 A CA 0.338 52.601 52.037 0.378 0.000 0.940 214 A CB -0.407 18.837 19.000 0.407 0.000 1.149 214 A HN 1.256 nan 8.150 nan 0.000 0.505 215 H N 1.575 120.662 119.070 0.028 0.000 2.306 215 H HA -0.166 4.389 4.556 -0.002 0.000 0.289 215 H C 0.438 175.868 175.328 0.170 0.000 1.081 215 H CA 1.998 58.044 56.048 -0.004 0.000 1.163 215 H CB 0.306 30.030 29.762 -0.063 0.000 1.357 215 H HN 0.634 nan 8.280 nan 0.000 0.524 216 E N -0.324 120.008 120.200 0.220 0.000 2.259 216 E HA 0.065 4.414 4.350 -0.002 0.000 0.257 216 E C 1.127 177.936 176.600 0.348 0.000 0.998 216 E CA -0.381 56.107 56.400 0.147 0.000 0.866 216 E CB 1.020 30.690 29.700 -0.050 0.000 1.220 216 E HN 0.461 nan 8.360 nan 0.000 0.415 217 E N 0.371 120.761 120.200 0.318 0.000 2.160 217 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 217 E C 1.694 178.319 176.600 0.042 0.000 0.991 217 E CA 0.604 57.158 56.400 0.257 0.000 0.810 217 E CB -0.032 29.786 29.700 0.197 0.000 0.742 217 E HN 0.394 nan 8.360 nan 0.000 0.466 218 I N 1.134 121.735 120.570 0.051 0.000 3.241 218 I HA -0.167 4.002 4.170 -0.002 0.000 0.280 218 I C 0.655 176.812 176.117 0.067 0.000 1.320 218 I CA 0.876 62.184 61.300 0.014 0.000 1.413 218 I CB 0.129 38.125 38.000 -0.006 0.000 1.060 218 I HN -0.032 nan 8.210 nan 0.000 0.500 219 D N 1.053 121.504 120.400 0.084 0.000 2.367 219 D HA 0.167 4.806 4.640 -0.002 0.000 0.207 219 D C 0.510 176.841 176.300 0.052 0.000 1.034 219 D CA 0.336 54.411 54.000 0.126 0.000 0.861 219 D CB 0.583 41.467 40.800 0.141 0.000 0.943 219 D HN 0.382 nan 8.370 nan 0.000 0.515 220 L N -1.925 119.140 121.223 -0.264 0.000 2.401 220 L HA 0.596 4.934 4.340 -0.002 0.000 0.266 220 L C 0.897 177.337 176.870 -0.718 0.000 0.991 220 L CA -0.953 53.380 54.840 -0.846 0.000 0.818 220 L CB 2.772 44.009 42.059 -1.370 0.000 1.321 220 L HN -0.408 nan 8.230 nan 0.000 0.413 221 R N 1.672 121.591 120.500 -0.969 0.000 2.152 221 R HA -0.029 4.310 4.340 -0.002 0.000 0.232 221 R C 0.646 176.777 176.300 -0.282 0.000 1.117 221 R CA 1.554 57.455 56.100 -0.332 0.000 0.981 221 R CB -0.137 30.003 30.300 -0.267 0.000 0.870 221 R HN 0.871 nan 8.270 nan 0.000 0.451 222 N N -0.023 118.378 118.700 -0.497 0.000 2.735 222 N HA 0.138 4.877 4.740 -0.002 0.000 0.312 222 N C -2.160 173.082 175.510 -0.447 0.000 1.843 222 N CA -1.779 51.052 53.050 -0.365 0.000 0.945 222 N CB 0.936 39.254 38.487 -0.282 0.000 1.299 222 N HN 0.058 nan 8.380 nan 0.000 0.489 223 P HA -0.243 nan 4.420 nan 0.000 0.214 223 P C 1.195 178.447 177.300 -0.080 0.000 1.172 223 P CA 1.435 64.260 63.100 -0.460 0.000 0.925 223 P CB 0.402 31.994 31.700 -0.181 0.000 0.793 224 K N -0.293 120.101 120.400 -0.009 0.000 2.052 224 K HA -0.160 4.158 4.320 -0.002 0.000 0.215 224 K C 2.527 179.153 176.600 0.045 0.000 1.053 224 K CA 2.134 58.448 56.287 0.045 0.000 0.934 224 K CB -1.862 30.651 32.500 0.022 0.000 0.717 224 K HN 0.346 nan 8.250 nan 0.000 0.450 225 G N 1.810 110.608 108.800 -0.003 0.000 2.422 225 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.218 225 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.218 225 G C 1.245 176.180 174.900 0.058 0.000 1.146 225 G CA 0.399 45.510 45.100 0.019 0.000 0.769 225 G HN 0.312 nan 8.290 nan 0.000 0.547 226 N N 0.494 119.216 118.700 0.036 0.000 2.449 226 N HA 0.030 4.769 4.740 -0.002 0.000 0.191 226 N C 1.385 177.081 175.510 0.310 0.000 1.161 226 N CA 0.105 53.244 53.050 0.149 0.000 0.863 226 N CB 0.177 38.664 38.487 0.001 0.000 0.980 226 N HN 0.366 nan 8.380 nan 0.000 0.458 227 K N 0.659 121.231 120.400 0.286 0.000 2.574 227 K HA -0.004 4.315 4.320 -0.002 0.000 0.193 227 K C 0.941 177.630 176.600 0.149 0.000 1.035 227 K CA 0.749 57.186 56.287 0.250 0.000 0.982 227 K CB 0.223 32.816 32.500 0.155 0.000 0.795 227 K HN 0.150 nan 8.250 nan 0.000 0.491 228 K N -0.204 120.286 120.400 0.151 0.000 2.477 228 K HA 0.130 4.449 4.320 -0.002 0.000 0.208 228 K C -0.228 176.448 176.600 0.127 0.000 1.117 228 K CA -0.177 56.176 56.287 0.110 0.000 1.039 228 K CB 0.724 33.273 32.500 0.082 0.000 0.937 228 K HN 0.039 nan 8.250 nan 0.000 0.570 229 N N 1.525 120.338 118.700 0.188 0.000 2.456 229 N HA 0.187 4.926 4.740 -0.002 0.000 0.288 229 N C -0.565 175.062 175.510 0.195 0.000 1.059 229 N CA -0.101 53.066 53.050 0.195 0.000 0.946 229 N CB 1.626 40.273 38.487 0.267 0.000 1.150 229 N HN 0.064 nan 8.380 nan 0.000 0.479 230 A N 1.182 124.057 122.820 0.092 0.000 2.550 230 A HA 0.338 4.657 4.320 -0.002 0.000 0.263 230 A C 1.323 178.914 177.584 0.011 0.000 1.065 230 A CA 1.071 53.125 52.037 0.028 0.000 0.786 230 A CB -0.919 18.057 19.000 -0.040 0.000 0.985 230 A HN 0.940 nan 8.150 nan 0.000 0.518 231 G N 0.716 109.579 108.800 0.105 0.000 2.480 231 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.193 231 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.193 231 G C 0.168 175.375 174.900 0.510 0.000 1.004 231 G CA 0.358 45.570 45.100 0.186 0.000 0.696 231 G HN 1.290 nan 8.290 nan 0.000 0.478 232 F N 3.083 123.198 119.950 0.276 0.000 2.802 232 F HA 0.397 4.923 4.527 -0.002 0.000 0.346 232 F C 1.001 176.872 175.800 0.117 0.000 1.229 232 F CA 0.446 58.564 58.000 0.197 0.000 1.142 232 F CB 0.369 39.463 39.000 0.158 0.000 1.146 232 F HN 0.227 nan 8.300 nan 0.000 0.510 233 T N -1.590 113.025 114.554 0.101 0.000 2.904 233 T HA 0.279 4.628 4.350 -0.002 0.000 0.290 233 T C -1.656 173.008 174.700 -0.060 0.000 1.018 233 T CA -1.559 60.552 62.100 0.019 0.000 1.075 233 T CB 1.489 70.385 68.868 0.048 0.000 0.986 233 T HN -0.128 nan 8.240 nan 0.000 0.523 234 P HA -0.179 nan 4.420 nan 0.000 0.216 234 P C 1.619 178.903 177.300 -0.027 0.000 1.157 234 P CA 1.202 64.262 63.100 -0.067 0.000 0.880 234 P CB 0.031 31.708 31.700 -0.039 0.000 0.791 235 Q N 0.068 119.864 119.800 -0.006 0.000 1.956 235 Q HA -0.219 4.120 4.340 -0.002 0.000 0.208 235 Q C 2.152 178.164 176.000 0.019 0.000 0.998 235 Q CA 1.916 57.725 55.803 0.009 0.000 0.855 235 Q CB -1.250 27.495 28.738 0.013 0.000 0.928 235 Q HN 0.385 nan 8.270 nan 0.000 0.418 236 E N 0.113 120.328 120.200 0.025 0.000 2.070 236 E HA -0.235 4.114 4.350 -0.002 0.000 0.197 236 E C 2.134 178.776 176.600 0.069 0.000 1.004 236 E CA 1.325 57.752 56.400 0.046 0.000 0.805 236 E CB -0.191 29.539 29.700 0.051 0.000 0.744 236 E HN 0.223 nan 8.360 nan 0.000 0.451 237 R N 0.530 121.057 120.500 0.045 0.000 2.096 237 R HA -0.189 4.149 4.340 -0.002 0.000 0.235 237 R C 2.518 178.884 176.300 0.110 0.000 1.127 237 R CA 1.512 57.659 56.100 0.079 0.000 0.968 237 R CB -0.252 30.030 30.300 -0.029 0.000 0.861 237 R HN 0.257 nan 8.270 nan 0.000 0.440 238 Q N 0.156 119.992 119.800 0.060 0.000 2.084 238 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 238 Q C 2.016 178.045 176.000 0.048 0.000 0.978 238 Q CA 1.759 57.595 55.803 0.056 0.000 0.844 238 Q CB -0.209 28.546 28.738 0.028 0.000 0.898 238 Q HN 0.419 nan 8.270 nan 0.000 0.426 239 G N 0.312 109.141 108.800 0.048 0.000 2.480 239 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.216 239 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.216 239 G C 1.146 176.052 174.900 0.010 0.000 1.200 239 G CA 0.736 45.856 45.100 0.033 0.000 0.782 239 G HN 0.473 nan 8.290 nan 0.000 0.554 240 F N 2.366 122.245 119.950 -0.119 0.000 2.202 240 F HA -0.005 4.521 4.527 -0.002 0.000 0.301 240 F C 2.610 178.221 175.800 -0.316 0.000 1.082 240 F CA 1.460 59.306 58.000 -0.257 0.000 1.313 240 F CB -0.204 38.558 39.000 -0.396 0.000 1.024 240 F HN 0.143 nan 8.300 nan 0.000 0.495 241 G N -0.581 108.203 108.800 -0.027 0.000 2.402 241 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.216 241 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.216 241 G C 1.492 176.376 174.900 -0.028 0.000 1.162 241 G CA 0.841 45.972 45.100 0.051 0.000 0.777 241 G HN 0.434 nan 8.290 nan 0.000 0.539 242 E N -0.397 119.773 120.200 -0.049 0.000 2.216 242 E HA 0.035 4.384 4.350 -0.002 0.000 0.192 242 E C 2.313 178.838 176.600 -0.126 0.000 0.988 242 E CA 0.065 56.426 56.400 -0.064 0.000 0.834 242 E CB -0.029 29.646 29.700 -0.043 0.000 0.772 242 E HN 0.335 nan 8.360 nan 0.000 0.479 243 L N 1.042 122.144 121.223 -0.202 0.000 2.046 243 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 243 L C 1.997 178.704 176.870 -0.271 0.000 1.077 243 L CA 1.501 56.184 54.840 -0.262 0.000 0.747 243 L CB -0.191 41.648 42.059 -0.368 0.000 0.896 243 L HN 0.109 nan 8.230 nan 0.000 0.432 244 L N -1.197 119.838 121.223 -0.313 0.000 2.083 244 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 244 L C 2.566 179.393 176.870 -0.071 0.000 1.083 244 L CA 1.388 56.113 54.840 -0.191 0.000 0.752 244 L CB -0.640 41.340 42.059 -0.131 0.000 0.899 244 L HN 0.431 nan 8.230 nan 0.000 0.433 245 Q N -0.311 119.448 119.800 -0.068 0.000 2.089 245 Q HA -0.023 4.316 4.340 -0.002 0.000 0.195 245 Q C 2.354 178.303 176.000 -0.085 0.000 0.963 245 Q CA 1.149 56.926 55.803 -0.043 0.000 0.834 245 Q CB -0.094 28.634 28.738 -0.018 0.000 0.906 245 Q HN 0.505 nan 8.270 nan 0.000 0.452 246 A N 0.209 122.969 122.820 -0.100 0.000 2.216 246 A HA -0.043 4.276 4.320 -0.002 0.000 0.214 246 A C 1.941 179.443 177.584 -0.136 0.000 1.160 246 A CA 0.783 52.753 52.037 -0.110 0.000 0.725 246 A CB -0.066 18.872 19.000 -0.105 0.000 0.784 246 A HN 0.172 nan 8.150 nan 0.000 0.472 247 V N 0.105 119.925 119.914 -0.156 0.000 2.521 247 V HA 0.070 4.188 4.120 -0.002 0.000 0.239 247 V C -1.266 174.720 176.094 -0.181 0.000 1.053 247 V CA 0.858 63.055 62.300 -0.171 0.000 1.073 247 V CB -0.900 30.813 31.823 -0.184 0.000 0.746 247 V HN 0.496 nan 8.190 nan 0.000 0.476 248 P HA 0.588 nan 4.420 nan 0.000 0.287 248 P C -1.394 175.847 177.300 -0.097 0.000 1.290 248 P CA -0.392 62.582 63.100 -0.210 0.000 0.889 248 P CB 2.544 34.002 31.700 -0.403 0.000 1.190 249 L N 0.131 121.364 121.223 0.017 0.000 2.409 249 L HA 0.721 5.060 4.340 -0.002 0.000 0.262 249 L C -0.305 176.625 176.870 0.100 0.000 0.992 249 L CA -0.978 53.899 54.840 0.062 0.000 0.817 249 L CB 2.253 44.277 42.059 -0.059 0.000 1.350 249 L HN 0.452 nan 8.230 nan 0.000 0.411 250 A N 0.549 123.398 122.820 0.049 0.000 2.337 250 A HA 0.458 4.777 4.320 -0.002 0.000 0.329 250 A C -0.929 176.713 177.584 0.096 0.000 1.146 250 A CA -0.479 51.542 52.037 -0.026 0.000 0.800 250 A CB 1.134 19.943 19.000 -0.319 0.000 1.220 250 A HN 0.669 nan 8.150 nan 0.000 0.472 251 D N 2.166 122.694 120.400 0.214 0.000 2.359 251 D HA 0.140 4.779 4.640 -0.002 0.000 0.250 251 D C 1.635 178.150 176.300 0.357 0.000 1.264 251 D CA 0.795 55.032 54.000 0.395 0.000 0.911 251 D CB 0.702 41.828 40.800 0.543 0.000 1.056 251 D HN 0.526 nan 8.370 nan 0.000 0.499 252 S N 3.988 119.893 115.700 0.341 0.000 2.380 252 S HA -0.300 4.169 4.470 -0.002 0.000 0.229 252 S C 1.948 176.763 174.600 0.359 0.000 1.050 252 S CA 0.794 59.174 58.200 0.301 0.000 1.100 252 S CB -0.779 62.597 63.200 0.293 0.000 0.984 252 S HN 0.560 nan 8.310 nan 0.000 0.434 253 F N 3.118 123.241 119.950 0.288 0.000 2.010 253 F HA -0.021 4.505 4.527 -0.002 0.000 0.296 253 F C 2.771 178.748 175.800 0.294 0.000 1.146 253 F CA 1.986 60.178 58.000 0.320 0.000 1.181 253 F CB -0.638 38.513 39.000 0.252 0.000 0.965 253 F HN 0.119 nan 8.300 nan 0.000 0.480 254 R N -0.445 120.285 120.500 0.384 0.000 2.211 254 R HA -0.228 4.111 4.340 -0.002 0.000 0.240 254 R C 2.134 178.490 176.300 0.093 0.000 1.144 254 R CA 1.856 58.084 56.100 0.213 0.000 0.992 254 R CB -1.117 29.383 30.300 0.332 0.000 0.869 254 R HN 0.591 nan 8.270 nan 0.000 0.462 255 H N -0.650 118.439 119.070 0.031 0.000 2.333 255 H HA 0.052 4.607 4.556 -0.002 0.000 0.302 255 H C 1.542 176.768 175.328 -0.169 0.000 1.075 255 H CA 2.063 58.086 56.048 -0.043 0.000 1.348 255 H CB -0.004 29.745 29.762 -0.022 0.000 1.393 255 H HN 0.225 nan 8.280 nan 0.000 0.509 256 L N -1.021 120.002 121.223 -0.335 0.000 2.270 256 L HA -0.010 4.329 4.340 -0.002 0.000 0.210 256 L C 0.145 176.424 176.870 -0.986 0.000 1.104 256 L CA 0.393 54.812 54.840 -0.701 0.000 0.804 256 L CB 0.211 41.783 42.059 -0.811 0.000 0.937 256 L HN 0.260 nan 8.230 nan 0.000 0.450 257 Y N -0.742 119.325 120.300 -0.387 0.000 2.511 257 Y HA 0.264 4.812 4.550 -0.002 0.000 0.356 257 Y C -1.623 174.109 175.900 -0.280 0.000 1.002 257 Y CA -2.538 55.311 58.100 -0.418 0.000 1.127 257 Y CB -0.086 37.884 38.460 -0.817 0.000 1.137 257 Y HN -0.068 nan 8.280 nan 0.000 0.652 258 P HA -0.116 nan 4.420 nan 0.000 0.228 258 P C 0.167 177.458 177.300 -0.015 0.000 1.151 258 P CA 1.507 64.581 63.100 -0.044 0.000 0.770 258 P CB 0.645 32.300 31.700 -0.074 0.000 0.786 259 N N -1.820 116.872 118.700 -0.012 0.000 2.211 259 N HA 0.027 4.766 4.740 -0.002 0.000 0.216 259 N C 0.027 175.525 175.510 -0.020 0.000 1.240 259 N CA 0.247 53.288 53.050 -0.016 0.000 0.895 259 N CB 0.126 38.602 38.487 -0.019 0.000 1.102 259 N HN 0.015 nan 8.380 nan 0.000 0.498 260 T N 4.646 119.210 114.554 0.017 0.000 2.831 260 T HA 0.102 4.451 4.350 -0.002 0.000 0.291 260 T C -2.072 172.606 174.700 -0.037 0.000 0.981 260 T CA -0.218 61.904 62.100 0.037 0.000 1.174 260 T CB 1.166 70.108 68.868 0.124 0.000 0.929 260 T HN 0.205 nan 8.240 nan 0.000 0.532 261 P HA 0.363 nan 4.420 nan 0.000 0.307 261 P C -0.629 176.385 177.300 -0.477 0.000 1.307 261 P CA -0.868 61.971 63.100 -0.435 0.000 0.814 261 P CB 0.697 31.939 31.700 -0.763 0.000 1.311 262 Y N -3.509 116.593 120.300 -0.330 0.000 3.978 262 Y HA -0.190 4.359 4.550 -0.002 0.000 0.219 262 Y C 0.566 175.800 175.900 -1.110 0.000 1.153 262 Y CA 0.351 58.016 58.100 -0.724 0.000 1.718 262 Y CB -3.048 35.305 38.460 -0.178 0.000 1.541 262 Y HN 0.432 nan 8.280 nan 0.000 0.640 263 A N 0.092 122.289 122.820 -1.038 0.000 2.341 263 A HA 0.704 5.023 4.320 -0.002 0.000 0.326 263 A C -0.586 176.488 177.584 -0.850 0.000 1.402 263 A CA -0.367 51.004 52.037 -1.111 0.000 0.957 263 A CB 0.061 18.480 19.000 -0.967 0.000 1.151 263 A HN 0.224 nan 8.150 nan 0.000 0.533 264 Y N 0.079 120.184 120.300 -0.325 0.000 2.598 264 Y HA 0.602 5.151 4.550 -0.002 0.000 0.340 264 Y C 1.335 176.869 175.900 -0.609 0.000 1.038 264 Y CA -0.597 57.247 58.100 -0.427 0.000 1.100 264 Y CB 1.848 40.055 38.460 -0.422 0.000 1.281 264 Y HN 0.572 nan 8.280 nan 0.000 0.488 265 T N -3.119 111.084 114.554 -0.584 0.000 3.016 265 T HA 0.301 4.649 4.350 -0.002 0.000 0.271 265 T C -0.620 173.572 174.700 -0.847 0.000 0.968 265 T CA 0.030 61.762 62.100 -0.613 0.000 0.891 265 T CB -0.123 68.597 68.868 -0.247 0.000 1.149 265 T HN 0.322 nan 8.240 nan 0.000 0.524 266 F N 1.640 120.832 119.950 -1.264 0.000 2.539 266 F HA 0.659 5.184 4.527 -0.002 0.000 0.318 266 F C -2.208 172.987 175.800 -1.008 0.000 1.135 266 F CA -1.769 55.528 58.000 -1.171 0.000 0.915 266 F CB 1.470 39.860 39.000 -1.017 0.000 1.176 266 F HN 0.096 nan 8.300 nan 0.000 0.440 267 W N 5.405 125.926 121.300 -1.298 0.000 2.781 267 W HA 0.260 4.918 4.660 -0.002 0.000 0.333 267 W C -0.249 175.513 176.519 -1.261 0.000 1.047 267 W CA -0.987 55.760 57.345 -0.996 0.000 1.236 267 W CB 1.869 31.058 29.460 -0.453 0.000 1.394 267 W HN 0.541 nan 8.180 nan 0.000 0.466 268 T N 1.807 115.898 114.554 -0.771 0.000 2.928 268 T HA -0.037 4.311 4.350 -0.002 0.000 0.305 268 T C 0.931 175.551 174.700 -0.133 0.000 1.035 268 T CA 0.623 62.491 62.100 -0.385 0.000 1.145 268 T CB 0.526 69.366 68.868 -0.046 0.000 0.963 268 T HN 0.269 nan 8.240 nan 0.000 0.545 269 Y N 3.080 123.366 120.300 -0.024 0.000 2.333 269 Y HA 0.031 4.580 4.550 -0.002 0.000 0.290 269 Y C 1.718 177.624 175.900 0.011 0.000 1.144 269 Y CA 0.619 58.724 58.100 0.007 0.000 1.228 269 Y CB -0.440 38.042 38.460 0.037 0.000 0.985 269 Y HN 0.632 nan 8.280 nan 0.000 0.542 270 M N 0.696 120.403 119.600 0.179 0.000 2.269 270 M HA 0.029 4.507 4.480 -0.002 0.000 0.350 270 M C 0.206 176.554 176.300 0.080 0.000 1.429 270 M CA 0.536 55.904 55.300 0.114 0.000 1.063 270 M CB -0.045 32.615 32.600 0.101 0.000 1.841 270 M HN 0.441 nan 8.290 nan 0.000 0.455 271 M N 4.616 124.253 119.600 0.063 0.000 2.297 271 M HA -0.301 4.178 4.480 -0.002 0.000 0.200 271 M C -0.011 176.309 176.300 0.033 0.000 0.414 271 M CA 0.433 55.758 55.300 0.042 0.000 0.449 271 M CB -2.256 30.366 32.600 0.038 0.000 1.436 271 M HN 0.915 nan 8.290 nan 0.000 0.912 272 N N -2.318 116.404 118.700 0.036 0.000 2.710 272 N HA -0.260 4.479 4.740 -0.002 0.000 0.249 272 N C 0.990 176.499 175.510 -0.002 0.000 1.059 272 N CA 0.954 54.012 53.050 0.014 0.000 0.720 272 N CB -0.811 37.674 38.487 -0.003 0.000 0.983 272 N HN 0.848 nan 8.380 nan 0.000 0.544 273 A N 0.645 123.477 122.820 0.019 0.000 1.892 273 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 273 A C 2.218 179.805 177.584 0.005 0.000 1.188 273 A CA 2.044 54.103 52.037 0.037 0.000 0.631 273 A CB -0.412 18.621 19.000 0.055 0.000 0.822 273 A HN 0.507 nan 8.150 nan 0.000 0.447 274 R N 0.204 120.633 120.500 -0.118 0.000 2.082 274 R HA -0.173 4.166 4.340 -0.002 0.000 0.234 274 R C 2.604 178.657 176.300 -0.411 0.000 1.136 274 R CA 2.351 58.125 56.100 -0.544 0.000 0.935 274 R CB -0.414 29.517 30.300 -0.616 0.000 0.842 274 R HN 0.673 nan 8.270 nan 0.000 0.430 275 S N 0.709 116.270 115.700 -0.233 0.000 2.374 275 S HA -0.200 4.269 4.470 -0.002 0.000 0.227 275 S C 1.664 176.199 174.600 -0.109 0.000 1.037 275 S CA 1.690 59.795 58.200 -0.158 0.000 1.024 275 S CB -0.331 62.811 63.200 -0.096 0.000 0.861 275 S HN 0.415 nan 8.310 nan 0.000 0.456 276 K N 1.269 121.628 120.400 -0.069 0.000 2.486 276 K HA 0.135 4.454 4.320 -0.002 0.000 0.194 276 K C 0.551 177.149 176.600 -0.002 0.000 1.033 276 K CA 0.407 56.674 56.287 -0.033 0.000 1.004 276 K CB -0.325 32.168 32.500 -0.012 0.000 0.798 276 K HN 0.441 nan 8.250 nan 0.000 0.495 277 N N 0.674 119.374 118.700 -0.000 0.000 2.740 277 N HA -0.156 4.582 4.740 -0.002 0.000 0.248 277 N C -1.331 174.372 175.510 0.321 0.000 1.062 277 N CA 0.377 53.525 53.050 0.164 0.000 0.704 277 N CB -1.298 37.268 38.487 0.133 0.000 0.968 277 N HN -0.048 nan 8.380 nan 0.000 0.547 278 V N 0.562 120.619 119.914 0.238 0.000 2.184 278 V HA 0.676 4.794 4.120 -0.002 0.000 0.262 278 V C 1.382 177.516 176.094 0.068 0.000 1.209 278 V CA 0.134 62.493 62.300 0.097 0.000 1.070 278 V CB 0.522 32.367 31.823 0.037 0.000 1.244 278 V HN 0.478 nan 8.190 nan 0.000 0.477 279 G N 1.339 110.067 108.800 -0.120 0.000 3.107 279 G HA2 0.717 4.675 3.960 -0.002 0.000 0.232 279 G HA3 0.717 4.675 3.960 -0.002 0.000 0.232 279 G C -1.922 172.466 174.900 -0.854 0.000 1.339 279 G CA -0.618 44.226 45.100 -0.427 0.000 1.033 279 G HN 0.383 nan 8.290 nan 0.000 0.567 280 W N -1.158 119.660 121.300 -0.804 0.000 3.033 280 W HA 0.660 5.319 4.660 -0.002 0.000 0.336 280 W C -0.068 176.251 176.519 -0.335 0.000 1.173 280 W CA -0.981 56.050 57.345 -0.524 0.000 1.185 280 W CB 1.753 31.096 29.460 -0.195 0.000 1.425 280 W HN 0.402 nan 8.180 nan 0.000 0.536 281 R N 2.660 123.198 120.500 0.064 0.000 2.215 281 R HA 0.471 4.809 4.340 -0.002 0.000 0.337 281 R C -0.057 176.198 176.300 -0.076 0.000 1.010 281 R CA -0.097 55.945 56.100 -0.097 0.000 0.871 281 R CB 0.250 30.441 30.300 -0.181 0.000 1.134 281 R HN 0.794 nan 8.270 nan 0.000 0.477 282 L N 1.989 123.184 121.223 -0.047 0.000 2.685 282 L HA 0.288 4.627 4.340 -0.002 0.000 0.235 282 L C -0.281 176.697 176.870 0.179 0.000 1.070 282 L CA -0.102 54.814 54.840 0.127 0.000 0.888 282 L CB 0.413 42.523 42.059 0.084 0.000 1.203 282 L HN 0.536 nan 8.230 nan 0.000 0.499 283 D N 0.012 120.404 120.400 -0.012 0.000 2.308 283 D HA 0.400 5.039 4.640 -0.002 0.000 0.251 283 D C -0.971 175.271 176.300 -0.098 0.000 1.127 283 D CA 0.418 54.432 54.000 0.022 0.000 0.876 283 D CB 0.782 41.574 40.800 -0.013 0.000 1.176 283 D HN -0.119 nan 8.370 nan 0.000 0.446 284 Y N 0.634 120.943 120.300 0.015 0.000 2.634 284 Y HA 0.604 5.153 4.550 -0.002 0.000 0.340 284 Y C -0.756 175.140 175.900 -0.008 0.000 1.058 284 Y CA -1.236 56.928 58.100 0.107 0.000 1.081 284 Y CB 1.251 39.871 38.460 0.267 0.000 1.295 284 Y HN 0.233 nan 8.280 nan 0.000 0.487 285 F N 2.075 122.246 119.950 0.368 0.000 2.810 285 F HA 0.453 4.979 4.527 -0.002 0.000 0.373 285 F C -1.151 174.796 175.800 0.245 0.000 1.174 285 F CA -0.670 57.480 58.000 0.250 0.000 1.141 285 F CB 0.737 39.852 39.000 0.193 0.000 1.420 285 F HN 0.126 nan 8.300 nan 0.000 0.518 286 L N 4.859 126.288 121.223 0.344 0.000 2.292 286 L HA 0.562 4.901 4.340 -0.002 0.000 0.284 286 L C -0.405 176.564 176.870 0.165 0.000 1.065 286 L CA -0.528 54.447 54.840 0.224 0.000 0.806 286 L CB 1.150 43.269 42.059 0.100 0.000 1.175 286 L HN 0.379 nan 8.230 nan 0.000 0.431 287 L N 1.362 122.654 121.223 0.115 0.000 2.319 287 L HA 0.489 4.828 4.340 -0.002 0.000 0.267 287 L C 0.163 177.071 176.870 0.063 0.000 1.011 287 L CA -0.690 54.195 54.840 0.075 0.000 0.818 287 L CB 2.100 44.182 42.059 0.039 0.000 1.316 287 L HN 0.508 nan 8.230 nan 0.000 0.432 288 S N -0.501 115.237 115.700 0.063 0.000 2.564 288 S HA 0.069 4.538 4.470 -0.002 0.000 0.278 288 S C 0.828 175.505 174.600 0.127 0.000 1.333 288 S CA -0.437 57.814 58.200 0.085 0.000 1.048 288 S CB 0.592 63.815 63.200 0.038 0.000 0.900 288 S HN 0.514 nan 8.310 nan 0.000 0.505 289 H N 2.252 121.282 119.070 -0.067 0.000 2.394 289 H HA -0.123 4.432 4.556 -0.002 0.000 0.297 289 H C 2.369 177.661 175.328 -0.059 0.000 1.113 289 H CA 1.985 57.986 56.048 -0.077 0.000 1.277 289 H CB -0.642 29.083 29.762 -0.062 0.000 1.370 289 H HN 0.658 nan 8.280 nan 0.000 0.506 290 S N -0.304 115.450 115.700 0.091 0.000 2.469 290 S HA -0.070 4.399 4.470 -0.002 0.000 0.238 290 S C 1.868 176.476 174.600 0.012 0.000 0.998 290 S CA 0.854 59.077 58.200 0.038 0.000 0.957 290 S CB -0.305 62.910 63.200 0.025 0.000 0.764 290 S HN 0.363 nan 8.310 nan 0.000 0.514 291 L N 0.205 121.429 121.223 0.002 0.000 2.585 291 L HA 0.320 4.659 4.340 -0.002 0.000 0.226 291 L C 1.910 178.754 176.870 -0.044 0.000 1.113 291 L CA 0.013 54.837 54.840 -0.026 0.000 0.876 291 L CB -0.224 41.815 42.059 -0.034 0.000 1.072 291 L HN 0.290 nan 8.230 nan 0.000 0.468 292 L N 1.059 122.249 121.223 -0.055 0.000 2.013 292 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 292 L C -0.261 176.595 176.870 -0.024 0.000 1.073 292 L CA 1.494 56.291 54.840 -0.071 0.000 0.753 292 L CB -1.745 40.234 42.059 -0.134 0.000 0.890 292 L HN 0.250 nan 8.230 nan 0.000 0.432 293 P HA -0.103 nan 4.420 nan 0.000 0.234 293 P C 0.737 178.026 177.300 -0.018 0.000 1.167 293 P CA 1.376 64.470 63.100 -0.011 0.000 0.763 293 P CB 0.151 31.847 31.700 -0.007 0.000 0.835 294 A N -0.859 121.943 122.820 -0.030 0.000 2.390 294 A HA 0.197 4.516 4.320 -0.002 0.000 0.232 294 A C 0.761 178.318 177.584 -0.045 0.000 1.233 294 A CA -0.174 51.837 52.037 -0.043 0.000 0.907 294 A CB -0.466 18.495 19.000 -0.066 0.000 0.967 294 A HN 0.166 nan 8.150 nan 0.000 0.512 295 L N 0.324 121.528 121.223 -0.031 0.000 2.369 295 L HA 0.278 4.617 4.340 -0.002 0.000 0.279 295 L C 0.638 177.509 176.870 0.001 0.000 1.108 295 L CA 0.079 54.909 54.840 -0.016 0.000 0.852 295 L CB 0.541 42.601 42.059 0.003 0.000 1.169 295 L HN 0.328 nan 8.230 nan 0.000 0.452 296 C N 2.727 122.040 119.300 0.021 0.000 2.519 296 C HA 0.405 4.864 4.460 -0.002 0.000 0.297 296 C C 0.425 175.438 174.990 0.039 0.000 1.414 296 C CA -0.053 58.977 59.018 0.020 0.000 1.893 296 C CB -0.243 27.516 27.740 0.031 0.000 2.134 296 C HN 0.919 nan 8.230 nan 0.000 0.580 297 D N -1.165 119.308 120.400 0.123 0.000 2.623 297 D HA 0.341 4.980 4.640 -0.002 0.000 0.241 297 D C -1.489 174.965 176.300 0.257 0.000 1.241 297 D CA 0.100 54.210 54.000 0.184 0.000 0.788 297 D CB 1.851 42.750 40.800 0.164 0.000 1.413 297 D HN 0.031 nan 8.370 nan 0.000 0.429 298 S N 1.650 117.556 115.700 0.344 0.000 2.733 298 S HA 0.498 4.967 4.470 -0.002 0.000 0.307 298 S C -0.923 173.988 174.600 0.518 0.000 1.127 298 S CA -0.781 57.651 58.200 0.386 0.000 1.097 298 S CB 0.130 63.614 63.200 0.474 0.000 1.003 298 S HN 0.201 nan 8.310 nan 0.000 0.477 299 K N 3.155 123.774 120.400 0.365 0.000 2.123 299 K HA 0.556 4.874 4.320 -0.002 0.000 0.248 299 K C -0.493 176.229 176.600 0.204 0.000 0.969 299 K CA -0.873 55.608 56.287 0.323 0.000 0.882 299 K CB 0.754 33.441 32.500 0.311 0.000 1.080 299 K HN 0.497 nan 8.250 nan 0.000 0.441 300 I N 3.035 123.693 120.570 0.146 0.000 2.495 300 I HA 0.168 4.337 4.170 -0.002 0.000 0.277 300 I C -0.015 176.149 176.117 0.079 0.000 1.045 300 I CA -0.781 60.523 61.300 0.007 0.000 1.135 300 I CB 1.021 38.917 38.000 -0.173 0.000 1.241 300 I HN 0.228 nan 8.210 nan 0.000 0.469 301 R N 3.322 123.820 120.500 -0.005 0.000 4.113 301 R HA 0.129 4.468 4.340 -0.002 0.000 0.179 301 R C 1.245 177.476 176.300 -0.115 0.000 1.781 301 R CA -0.077 55.982 56.100 -0.068 0.000 1.402 301 R CB -0.695 29.413 30.300 -0.319 0.000 1.375 301 R HN 0.426 nan 8.270 nan 0.000 0.786 302 S N 0.878 116.610 115.700 0.054 0.000 2.462 302 S HA -0.112 4.356 4.470 -0.002 0.000 0.243 302 S C 1.158 175.725 174.600 -0.054 0.000 1.003 302 S CA 1.337 59.605 58.200 0.112 0.000 0.970 302 S CB 0.140 63.482 63.200 0.236 0.000 0.762 302 S HN 0.455 nan 8.310 nan 0.000 0.510 303 K N 0.240 120.591 120.400 -0.081 0.000 2.358 303 K HA 0.328 4.646 4.320 -0.002 0.000 0.200 303 K C 0.196 176.712 176.600 -0.141 0.000 1.030 303 K CA -0.160 56.065 56.287 -0.103 0.000 1.097 303 K CB 0.735 33.215 32.500 -0.032 0.000 0.862 303 K HN 0.195 nan 8.250 nan 0.000 0.534 304 A N 1.539 124.170 122.820 -0.315 0.000 2.363 304 A HA 0.479 4.798 4.320 -0.002 0.000 0.270 304 A C -0.236 177.183 177.584 -0.276 0.000 1.121 304 A CA -0.357 51.367 52.037 -0.522 0.000 0.800 304 A CB 0.236 18.288 19.000 -1.581 0.000 1.052 304 A HN 0.159 nan 8.150 nan 0.000 0.493 305 L N 1.120 122.330 121.223 -0.020 0.000 2.304 305 L HA 0.802 5.141 4.340 -0.002 0.000 0.268 305 L C 1.257 178.414 176.870 0.479 0.000 1.010 305 L CA 0.226 55.181 54.840 0.192 0.000 0.813 305 L CB 1.833 43.973 42.059 0.135 0.000 1.315 305 L HN 1.022 nan 8.230 nan 0.000 0.445 306 G N -0.631 108.464 108.800 0.492 0.000 2.672 306 G HA2 -0.099 3.859 3.960 -0.002 0.000 0.197 306 G HA3 -0.099 3.859 3.960 -0.002 0.000 0.197 306 G C -0.129 175.093 174.900 0.536 0.000 0.995 306 G CA 0.228 45.619 45.100 0.485 0.000 0.754 306 G HN 0.715 nan 8.290 nan 0.000 0.505 307 S N -0.450 115.601 115.700 0.585 0.000 2.672 307 S HA 0.494 4.963 4.470 -0.002 0.000 0.271 307 S C -0.716 174.110 174.600 0.376 0.000 1.171 307 S CA 0.659 59.142 58.200 0.471 0.000 0.817 307 S CB 1.259 64.691 63.200 0.386 0.000 1.150 307 S HN 0.392 nan 8.310 nan 0.000 0.478 308 D N 0.461 120.951 120.400 0.150 0.000 2.336 308 D HA 0.188 4.827 4.640 -0.002 0.000 0.228 308 D C 0.079 176.400 176.300 0.035 0.000 1.120 308 D CA 0.265 54.086 54.000 -0.298 0.000 0.839 308 D CB -0.401 39.851 40.800 -0.914 0.000 0.932 308 D HN 0.445 nan 8.370 nan 0.000 0.509 309 H N -0.444 118.819 119.070 0.322 0.000 2.895 309 H HA 0.369 4.924 4.556 -0.002 0.000 0.373 309 H C -0.257 175.336 175.328 0.441 0.000 1.174 309 H CA -0.910 55.359 56.048 0.368 0.000 1.144 309 H CB 2.394 32.371 29.762 0.358 0.000 1.793 309 H HN 0.227 nan 8.280 nan 0.000 0.551 310 C N 2.074 121.541 119.300 0.277 0.000 2.399 310 C HA 0.651 5.110 4.460 -0.002 0.000 0.348 310 C C -2.306 172.277 174.990 -0.679 0.000 1.183 310 C CA -2.095 56.810 59.018 -0.188 0.000 2.023 310 C CB 2.063 29.851 27.740 0.081 0.000 2.361 310 C HN 0.508 nan 8.230 nan 0.000 0.521 311 P HA 0.508 nan 4.420 nan 0.000 0.277 311 P C -0.772 176.340 177.300 -0.314 0.000 1.276 311 P CA -0.094 62.470 63.100 -0.894 0.000 0.788 311 P CB 0.732 31.787 31.700 -1.076 0.000 1.114 312 I N -4.582 115.976 120.570 -0.019 0.000 2.802 312 I HA 0.639 4.808 4.170 -0.002 0.000 0.298 312 I C -1.133 175.221 176.117 0.395 0.000 1.176 312 I CA -0.678 60.721 61.300 0.166 0.000 1.025 312 I CB 2.463 40.580 38.000 0.195 0.000 1.243 312 I HN 0.065 nan 8.210 nan 0.000 0.424 313 T N 5.341 120.088 114.554 0.321 0.000 2.893 313 T HA 0.652 5.001 4.350 -0.002 0.000 0.293 313 T C -1.154 173.414 174.700 -0.220 0.000 1.027 313 T CA -0.465 61.713 62.100 0.131 0.000 0.988 313 T CB 2.108 71.029 68.868 0.089 0.000 1.043 313 T HN 0.574 nan 8.240 nan 0.000 0.461 314 L N 2.757 123.577 121.223 -0.672 0.000 2.346 314 L HA 0.671 5.010 4.340 -0.002 0.000 0.276 314 L C -1.894 174.654 176.870 -0.537 0.000 1.006 314 L CA -0.686 53.702 54.840 -0.753 0.000 0.817 314 L CB 1.152 42.343 42.059 -1.446 0.000 1.272 314 L HN 0.667 nan 8.230 nan 0.000 0.421 315 Y N 5.492 125.678 120.300 -0.190 0.000 2.328 315 Y HA 0.658 5.206 4.550 -0.002 0.000 0.333 315 Y C -0.631 175.191 175.900 -0.130 0.000 0.958 315 Y CA -0.439 57.590 58.100 -0.119 0.000 1.167 315 Y CB 1.510 39.938 38.460 -0.054 0.000 1.151 315 Y HN 0.404 nan 8.280 nan 0.000 0.470 316 L N 3.015 124.224 121.223 -0.024 0.000 2.381 316 L HA 0.792 5.131 4.340 -0.002 0.000 0.268 316 L C -0.407 176.432 176.870 -0.053 0.000 0.997 316 L CA -1.270 53.521 54.840 -0.082 0.000 0.818 316 L CB 2.157 44.088 42.059 -0.214 0.000 1.310 316 L HN 0.643 nan 8.230 nan 0.000 0.416 317 A N 4.698 127.490 122.820 -0.046 0.000 2.582 317 A HA 0.684 5.002 4.320 -0.002 0.000 0.336 317 A C -0.396 177.160 177.584 -0.046 0.000 1.445 317 A CA -0.293 51.726 52.037 -0.031 0.000 0.997 317 A CB -0.045 18.944 19.000 -0.018 0.000 1.148 317 A HN 0.611 nan 8.150 nan 0.000 0.514 318 L N 0.000 121.192 121.223 -0.052 0.000 2.949 318 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 318 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 318 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502