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 2d0j_1_B DATA FIRST_RESID 78 DATA SEQUENCE QLPTIYAITP TYSRPVQKAE LTRLANTFRQ VAQLHWILVE DAAARSELVS DATA SEQUENCE RFLARAGLPS THLHVPTPRR XXXXGLPRAT EQRNAGLAWL RQRHQHQRAQ DATA SEQUENCE PGVLFFADDD NTYSLELFQE MRTTRKVSVW PVGLVGGRRY ERPLVENGKV DATA SEQUENCE VGWYTGWRAD RPFAIDMAGF AVSLQVILSN PKAVFKRRGS QPGMQESDFL DATA SEQUENCE KQITTVEELE PKANNCTKVL VWHTRTEKVN LANEPKYHLD TVKIEV 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 78 Q HA 0.000 nan 4.340 nan 0.000 0.214 78 Q C 0.000 176.013 176.000 0.021 0.000 1.003 78 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 78 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 79 L N 3.698 124.932 121.223 0.017 0.000 2.315 79 L HA 0.478 4.819 4.340 0.001 0.000 0.283 79 L C -2.391 174.489 176.870 0.016 0.000 1.089 79 L CA -1.115 53.733 54.840 0.012 0.000 0.833 79 L CB 0.785 42.845 42.059 0.002 0.000 1.170 79 L HN 0.418 nan 8.230 nan 0.000 0.442 80 P HA 0.131 nan 4.420 nan 0.000 0.268 80 P C -0.896 176.407 177.300 0.004 0.000 1.204 80 P CA -0.048 63.071 63.100 0.031 0.000 0.768 80 P CB 0.460 32.183 31.700 0.039 0.000 0.842 81 T N 3.839 118.393 114.554 -0.001 0.000 2.856 81 T HA 0.394 4.744 4.350 0.001 0.000 0.292 81 T C 0.473 175.083 174.700 -0.151 0.000 0.980 81 T CA -0.134 61.894 62.100 -0.119 0.000 1.091 81 T CB 0.095 68.841 68.868 -0.203 0.000 0.936 81 T HN 0.195 nan 8.240 nan 0.000 0.503 82 I N 3.479 123.934 120.570 -0.191 0.000 2.321 82 I HA 0.301 4.471 4.170 0.001 0.000 0.291 82 I C -0.822 175.209 176.117 -0.144 0.000 0.998 82 I CA -0.769 60.496 61.300 -0.059 0.000 1.227 82 I CB 0.763 38.770 38.000 0.011 0.000 1.368 82 I HN 0.600 nan 8.210 nan 0.000 0.466 83 Y N 4.999 125.385 120.300 0.143 0.000 2.335 83 Y HA 0.569 5.120 4.550 0.001 0.000 0.339 83 Y C 0.474 176.347 175.900 -0.044 0.000 0.987 83 Y CA -0.735 57.427 58.100 0.104 0.000 1.140 83 Y CB 1.571 40.097 38.460 0.109 0.000 1.173 83 Y HN 0.570 nan 8.280 nan 0.000 0.486 84 A N 5.603 128.385 122.820 -0.063 0.000 2.253 84 A HA 0.591 4.912 4.320 0.001 0.000 0.316 84 A C -0.523 176.958 177.584 -0.170 0.000 1.327 84 A CA -0.612 51.093 52.037 -0.553 0.000 0.917 84 A CB -0.172 18.390 19.000 -0.730 0.000 1.162 84 A HN 0.823 nan 8.150 nan 0.000 0.535 85 I N 3.141 123.534 120.570 -0.295 0.000 2.291 85 I HA 0.196 4.366 4.170 0.001 0.000 0.292 85 I C -0.119 176.033 176.117 0.058 0.000 1.064 85 I CA 0.188 61.460 61.300 -0.048 0.000 1.269 85 I CB 1.167 39.169 38.000 0.002 0.000 1.418 85 I HN 0.501 nan 8.210 nan 0.000 0.485 86 T N 7.694 122.328 114.554 0.134 0.000 2.772 86 T HA 0.373 4.724 4.350 0.001 0.000 0.288 86 T C -2.519 172.234 174.700 0.089 0.000 0.994 86 T CA -1.431 60.792 62.100 0.205 0.000 0.951 86 T CB 1.537 70.713 68.868 0.513 0.000 0.933 86 T HN 0.214 nan 8.240 nan 0.000 0.447 87 P HA 0.555 nan 4.420 nan 0.000 0.288 87 P C -0.512 176.835 177.300 0.078 0.000 1.267 87 P CA -0.367 62.770 63.100 0.063 0.000 0.815 87 P CB 1.184 32.915 31.700 0.052 0.000 0.989 88 T N 1.982 116.573 114.554 0.062 0.000 2.868 88 T HA 0.716 5.066 4.350 0.001 0.000 0.306 88 T C -1.962 172.812 174.700 0.123 0.000 1.224 88 T CA -0.560 61.567 62.100 0.044 0.000 1.012 88 T CB 0.629 69.451 68.868 -0.077 0.000 1.221 88 T HN 0.345 nan 8.240 nan 0.000 0.499 89 Y N -0.021 120.255 120.300 -0.041 0.000 2.544 89 Y HA 0.755 5.306 4.550 0.002 0.000 0.342 89 Y C -0.244 175.630 175.900 -0.044 0.000 1.062 89 Y CA -1.143 56.935 58.100 -0.036 0.000 1.023 89 Y CB 1.193 39.637 38.460 -0.026 0.000 1.308 89 Y HN 0.511 nan 8.280 nan 0.000 0.457 90 S N 4.040 119.751 115.700 0.017 0.000 2.515 90 S HA 0.502 4.972 4.470 0.001 0.000 0.285 90 S C -0.389 174.168 174.600 -0.071 0.000 1.265 90 S CA -0.249 57.913 58.200 -0.063 0.000 1.079 90 S CB -0.410 62.788 63.200 -0.003 0.000 0.877 90 S HN 0.934 nan 8.310 nan 0.000 0.493 91 R N 3.783 124.180 120.500 -0.172 0.000 2.712 91 R HA 0.427 4.768 4.340 0.001 0.000 0.272 91 R C -2.671 173.557 176.300 -0.120 0.000 1.032 91 R CA -1.630 54.392 56.100 -0.128 0.000 0.874 91 R CB 0.144 30.311 30.300 -0.221 0.000 1.256 91 R HN 0.289 nan 8.270 nan 0.000 0.468 92 P HA -0.171 nan 4.420 nan 0.000 0.216 92 P C 1.384 178.635 177.300 -0.082 0.000 1.150 92 P CA 1.676 64.737 63.100 -0.066 0.000 0.843 92 P CB 0.048 31.723 31.700 -0.041 0.000 0.787 93 V N -2.946 116.909 119.914 -0.100 0.000 3.623 93 V HA 0.012 4.132 4.120 0.001 0.000 0.271 93 V C 2.556 178.565 176.094 -0.142 0.000 1.248 93 V CA 0.707 62.947 62.300 -0.101 0.000 1.156 93 V CB -1.151 30.621 31.823 -0.084 0.000 0.870 93 V HN 0.019 nan 8.190 nan 0.000 0.453 94 Q N 1.497 121.184 119.800 -0.189 0.000 2.045 94 Q HA -0.321 4.020 4.340 0.001 0.000 0.206 94 Q C 2.365 178.222 176.000 -0.238 0.000 0.991 94 Q CA 2.745 58.405 55.803 -0.238 0.000 0.851 94 Q CB -0.230 28.349 28.738 -0.265 0.000 0.911 94 Q HN 0.734 nan 8.270 nan 0.000 0.418 95 K N -0.559 119.718 120.400 -0.206 0.000 2.057 95 K HA -0.160 4.161 4.320 0.001 0.000 0.207 95 K C 1.971 178.477 176.600 -0.158 0.000 1.049 95 K CA 1.087 57.236 56.287 -0.229 0.000 0.931 95 K CB -0.229 32.208 32.500 -0.106 0.000 0.714 95 K HN 0.322 nan 8.250 nan 0.000 0.440 96 A N 1.699 124.462 122.820 -0.096 0.000 1.865 96 A HA -0.194 4.127 4.320 0.001 0.000 0.217 96 A C 1.923 179.469 177.584 -0.064 0.000 1.191 96 A CA 1.702 53.708 52.037 -0.053 0.000 0.623 96 A CB -0.543 18.429 19.000 -0.047 0.000 0.826 96 A HN 0.348 nan 8.150 nan 0.000 0.444 97 E N 0.097 120.242 120.200 -0.093 0.000 2.085 97 E HA -0.185 4.165 4.350 0.001 0.000 0.194 97 E C 2.072 178.623 176.600 -0.083 0.000 0.994 97 E CA 1.211 57.562 56.400 -0.081 0.000 0.801 97 E CB -0.518 29.130 29.700 -0.087 0.000 0.743 97 E HN 0.683 nan 8.360 nan 0.000 0.453 98 L N 0.730 121.857 121.223 -0.160 0.000 2.131 98 L HA -0.145 4.196 4.340 0.001 0.000 0.210 98 L C 2.552 179.451 176.870 0.048 0.000 1.092 98 L CA 1.195 55.934 54.840 -0.168 0.000 0.759 98 L CB -0.607 41.023 42.059 -0.715 0.000 0.903 98 L HN 0.111 nan 8.230 nan 0.000 0.435 99 T N 0.004 114.602 114.554 0.074 0.000 2.708 99 T HA -0.185 4.165 4.350 0.001 0.000 0.266 99 T C 1.880 176.643 174.700 0.104 0.000 1.037 99 T CA 1.727 64.000 62.100 0.289 0.000 1.146 99 T CB -0.181 68.810 68.868 0.206 0.000 0.865 99 T HN 0.470 nan 8.240 nan 0.000 0.435 100 R N 0.721 121.224 120.500 0.005 0.000 2.148 100 R HA 0.145 4.486 4.340 0.001 0.000 0.223 100 R C 2.289 178.502 176.300 -0.146 0.000 1.088 100 R CA 0.685 56.753 56.100 -0.054 0.000 0.985 100 R CB -0.670 29.599 30.300 -0.052 0.000 0.880 100 R HN 0.245 nan 8.270 nan 0.000 0.451 101 L N 1.377 122.471 121.223 -0.214 0.000 2.093 101 L HA 0.080 4.420 4.340 0.001 0.000 0.208 101 L C 2.398 178.810 176.870 -0.762 0.000 1.085 101 L CA 1.762 56.292 54.840 -0.517 0.000 0.755 101 L CB -0.521 41.225 42.059 -0.521 0.000 0.904 101 L HN 0.288 nan 8.230 nan 0.000 0.435 102 A N -0.644 121.911 122.820 -0.442 0.000 1.930 102 A HA -0.220 4.101 4.320 0.001 0.000 0.217 102 A C 2.096 179.559 177.584 -0.201 0.000 1.175 102 A CA 1.859 53.696 52.037 -0.332 0.000 0.627 102 A CB -0.926 18.121 19.000 0.079 0.000 0.815 102 A HN 0.667 nan 8.150 nan 0.000 0.443 103 N N -0.922 117.695 118.700 -0.140 0.000 2.289 103 N HA -0.112 4.629 4.740 0.001 0.000 0.184 103 N C 1.466 176.910 175.510 -0.110 0.000 1.016 103 N CA 1.556 54.548 53.050 -0.096 0.000 0.872 103 N CB -0.085 38.364 38.487 -0.063 0.000 0.973 103 N HN 0.479 nan 8.380 nan 0.000 0.433 104 T N 0.120 114.571 114.554 -0.171 0.000 2.814 104 T HA 0.044 4.395 4.350 0.001 0.000 0.254 104 T C 1.557 176.211 174.700 -0.077 0.000 1.037 104 T CA 0.593 62.629 62.100 -0.107 0.000 1.143 104 T CB -0.357 68.456 68.868 -0.092 0.000 0.866 104 T HN 0.187 nan 8.240 nan 0.000 0.431 105 F N 1.429 121.177 119.950 -0.336 0.000 2.161 105 F HA -0.104 4.423 4.527 0.001 0.000 0.300 105 F C 2.808 178.388 175.800 -0.367 0.000 1.089 105 F CA 0.554 58.270 58.000 -0.474 0.000 1.282 105 F CB -0.177 38.464 39.000 -0.598 0.000 1.010 105 F HN 0.032 nan 8.300 nan 0.000 0.485 106 R N 1.071 121.529 120.500 -0.069 0.000 2.170 106 R HA -0.206 4.135 4.340 0.001 0.000 0.242 106 R C 1.594 177.835 176.300 -0.097 0.000 1.145 106 R CA 1.444 57.496 56.100 -0.080 0.000 0.984 106 R CB -0.202 30.056 30.300 -0.070 0.000 0.869 106 R HN 0.392 nan 8.270 nan 0.000 0.455 107 Q N -0.367 119.366 119.800 -0.111 0.000 2.403 107 Q HA 0.114 4.454 4.340 0.001 0.000 0.203 107 Q C -0.566 175.341 176.000 -0.155 0.000 0.932 107 Q CA -0.093 55.646 55.803 -0.107 0.000 0.945 107 Q CB 1.114 29.807 28.738 -0.075 0.000 1.045 107 Q HN 0.068 nan 8.270 nan 0.000 0.511 108 V N 1.410 121.174 119.914 -0.251 0.000 2.407 108 V HA 0.409 4.529 4.120 0.001 0.000 0.278 108 V C 0.130 176.090 176.094 -0.224 0.000 1.037 108 V CA -0.846 61.255 62.300 -0.331 0.000 0.900 108 V CB 1.102 32.498 31.823 -0.711 0.000 0.983 108 V HN 0.173 nan 8.190 nan 0.000 0.459 109 A N 4.513 127.242 122.820 -0.152 0.000 2.462 109 A HA 0.413 4.734 4.320 0.001 0.000 0.243 109 A C 0.723 178.240 177.584 -0.112 0.000 1.076 109 A CA -0.063 51.911 52.037 -0.104 0.000 0.773 109 A CB 0.032 18.992 19.000 -0.067 0.000 1.010 109 A HN 0.920 nan 8.150 nan 0.000 0.493 110 Q N -1.342 118.404 119.800 -0.090 0.000 2.453 110 Q HA -0.192 4.149 4.340 0.001 0.000 0.330 110 Q C -0.890 175.023 176.000 -0.145 0.000 1.417 110 Q CA 1.164 56.913 55.803 -0.091 0.000 0.902 110 Q CB -1.471 27.228 28.738 -0.066 0.000 1.154 110 Q HN 0.742 nan 8.270 nan 0.000 0.395 111 L N 0.510 121.634 121.223 -0.166 0.000 2.356 111 L HA 0.526 4.867 4.340 0.001 0.000 0.277 111 L C -0.521 176.258 176.870 -0.152 0.000 0.996 111 L CA -0.977 53.730 54.840 -0.221 0.000 0.822 111 L CB 1.336 43.187 42.059 -0.347 0.000 1.256 111 L HN 0.270 nan 8.230 nan 0.000 0.413 112 H N 4.167 123.082 119.070 -0.259 0.000 2.504 112 H HA 0.283 4.840 4.556 0.002 0.000 0.322 112 H C -1.519 173.847 175.328 0.063 0.000 1.055 112 H CA -0.209 55.787 56.048 -0.087 0.000 1.231 112 H CB 0.928 30.628 29.762 -0.104 0.000 1.417 112 H HN 0.631 nan 8.280 nan 0.000 0.472 113 W N 7.764 128.828 121.300 -0.393 0.000 2.331 113 W HA 0.323 4.983 4.660 -0.001 0.000 0.306 113 W C -1.139 175.249 176.519 -0.218 0.000 1.162 113 W CA -1.381 55.825 57.345 -0.232 0.000 1.232 113 W CB 0.159 29.558 29.460 -0.101 0.000 1.235 113 W HN 0.566 nan 8.180 nan 0.000 0.479 114 I N 8.504 129.086 120.570 0.021 0.000 2.347 114 I HA 0.079 4.250 4.170 0.001 0.000 0.283 114 I C -0.458 175.463 176.117 -0.326 0.000 1.058 114 I CA -0.956 60.229 61.300 -0.191 0.000 1.202 114 I CB 0.483 38.437 38.000 -0.077 0.000 1.386 114 I HN 0.059 nan 8.210 nan 0.000 0.475 115 L N 8.505 129.388 121.223 -0.566 0.000 2.257 115 L HA 0.432 4.772 4.340 0.001 0.000 0.290 115 L C -0.370 176.338 176.870 -0.269 0.000 1.044 115 L CA -0.181 54.312 54.840 -0.579 0.000 0.810 115 L CB 1.297 42.772 42.059 -0.975 0.000 1.193 115 L HN 0.230 nan 8.230 nan 0.000 0.425 116 V N 5.303 125.133 119.914 -0.140 0.000 2.334 116 V HA 0.376 4.497 4.120 0.001 0.000 0.281 116 V C 0.187 176.289 176.094 0.014 0.000 1.016 116 V CA -0.818 61.464 62.300 -0.031 0.000 0.832 116 V CB 1.074 32.891 31.823 -0.010 0.000 0.999 116 V HN 0.694 nan 8.190 nan 0.000 0.439 117 E N 2.591 122.840 120.200 0.082 0.000 2.354 117 E HA 0.131 4.482 4.350 0.001 0.000 0.269 117 E C -0.516 176.149 176.600 0.108 0.000 1.036 117 E CA -0.339 56.119 56.400 0.096 0.000 0.876 117 E CB 1.114 30.904 29.700 0.151 0.000 1.009 117 E HN 0.653 nan 8.360 nan 0.000 0.416 118 D N 2.293 122.752 120.400 0.099 0.000 2.563 118 D HA 0.353 4.994 4.640 0.001 0.000 0.222 118 D C -1.367 174.979 176.300 0.077 0.000 1.145 118 D CA -0.183 53.866 54.000 0.082 0.000 1.001 118 D CB -0.220 40.623 40.800 0.072 0.000 1.049 118 D HN 0.469 nan 8.370 nan 0.000 0.515 119 A N 1.214 124.085 122.820 0.085 0.000 2.610 119 A HA 0.647 4.967 4.320 0.001 0.000 0.291 119 A C 0.791 178.412 177.584 0.061 0.000 1.086 119 A CA -0.147 51.919 52.037 0.049 0.000 0.677 119 A CB 0.642 19.650 19.000 0.014 0.000 1.278 119 A HN 0.243 nan 8.150 nan 0.000 0.414 120 A N -0.265 122.561 122.820 0.011 0.000 1.972 120 A HA 0.445 4.766 4.320 0.001 0.000 0.219 120 A C 1.188 178.719 177.584 -0.088 0.000 1.169 120 A CA 2.484 54.530 52.037 0.016 0.000 0.635 120 A CB -0.401 18.593 19.000 -0.010 0.000 0.810 120 A HN 2.571 nan 8.150 nan 0.000 0.446 121 A N -1.873 120.749 122.820 -0.330 0.000 2.602 121 A HA 0.629 4.949 4.320 0.001 0.000 0.290 121 A C -0.428 176.742 177.584 -0.689 0.000 1.114 121 A CA -0.897 50.630 52.037 -0.850 0.000 0.683 121 A CB 0.540 19.300 19.000 -0.400 0.000 1.281 121 A HN 0.285 nan 8.150 nan 0.000 0.416 122 R N 0.511 120.564 120.500 -0.745 0.000 2.640 122 R HA 0.309 4.650 4.340 0.001 0.000 0.270 122 R C 0.333 176.561 176.300 -0.120 0.000 1.024 122 R CA 0.445 56.354 56.100 -0.318 0.000 1.085 122 R CB 0.475 30.518 30.300 -0.427 0.000 0.963 122 R HN 0.624 nan 8.270 nan 0.000 0.426 123 S N 0.287 116.006 115.700 0.033 0.000 2.617 123 S HA 0.034 4.505 4.470 0.001 0.000 0.283 123 S C 1.070 175.706 174.600 0.060 0.000 1.189 123 S CA -0.704 57.510 58.200 0.022 0.000 1.036 123 S CB 1.662 64.871 63.200 0.015 0.000 1.014 123 S HN 0.716 nan 8.310 nan 0.000 0.522 124 E N 2.704 122.919 120.200 0.026 0.000 2.072 124 E HA -0.113 4.238 4.350 0.001 0.000 0.191 124 E C 1.909 178.536 176.600 0.045 0.000 0.985 124 E CA 1.116 57.537 56.400 0.035 0.000 0.801 124 E CB -0.174 29.535 29.700 0.015 0.000 0.750 124 E HN 0.759 nan 8.360 nan 0.000 0.452 125 L N 0.278 121.516 121.223 0.025 0.000 2.013 125 L HA -0.201 4.139 4.340 0.001 0.000 0.212 125 L C 2.224 179.118 176.870 0.040 0.000 1.073 125 L CA 1.392 56.246 54.840 0.024 0.000 0.753 125 L CB -0.204 41.847 42.059 -0.013 0.000 0.890 125 L HN 0.085 nan 8.230 nan 0.000 0.432 126 V N -1.054 118.857 119.914 -0.005 0.000 2.427 126 V HA -0.232 3.888 4.120 0.001 0.000 0.248 126 V C 2.688 178.769 176.094 -0.020 0.000 1.051 126 V CA 1.762 64.012 62.300 -0.082 0.000 1.048 126 V CB -0.186 31.496 31.823 -0.235 0.000 0.666 126 V HN 0.529 nan 8.190 nan 0.000 0.456 127 S N -0.435 115.331 115.700 0.109 0.000 2.368 127 S HA -0.165 4.305 4.470 0.001 0.000 0.224 127 S C 2.188 176.851 174.600 0.104 0.000 1.029 127 S CA 1.433 59.741 58.200 0.180 0.000 0.988 127 S CB -0.164 63.150 63.200 0.189 0.000 0.838 127 S HN 0.551 nan 8.310 nan 0.000 0.462 128 R N -0.679 119.876 120.500 0.091 0.000 2.090 128 R HA -0.013 4.328 4.340 0.001 0.000 0.228 128 R C 2.102 178.446 176.300 0.072 0.000 1.110 128 R CA 1.394 57.534 56.100 0.067 0.000 0.973 128 R CB -0.527 29.807 30.300 0.057 0.000 0.869 128 R HN 0.518 nan 8.270 nan 0.000 0.440 129 F N 1.772 121.702 119.950 -0.034 0.000 2.102 129 F HA -0.150 4.377 4.527 0.000 0.000 0.298 129 F C 1.892 177.676 175.800 -0.027 0.000 1.105 129 F CA 1.429 59.410 58.000 -0.032 0.000 1.239 129 F CB -0.218 38.753 39.000 -0.050 0.000 0.991 129 F HN -0.126 nan 8.300 nan 0.000 0.474 130 L N 0.012 121.295 121.223 0.100 0.000 2.191 130 L HA -0.177 4.164 4.340 0.001 0.000 0.212 130 L C 2.750 179.573 176.870 -0.077 0.000 1.103 130 L CA 0.915 55.745 54.840 -0.016 0.000 0.769 130 L CB -1.114 40.927 42.059 -0.031 0.000 0.908 130 L HN 0.304 nan 8.230 nan 0.000 0.438 131 A N -0.068 122.721 122.820 -0.051 0.000 1.933 131 A HA -0.207 4.114 4.320 0.001 0.000 0.218 131 A C 2.335 179.868 177.584 -0.085 0.000 1.175 131 A CA 1.518 53.530 52.037 -0.042 0.000 0.628 131 A CB -0.332 18.660 19.000 -0.014 0.000 0.814 131 A HN 0.363 nan 8.150 nan 0.000 0.444 132 R N -1.229 119.178 120.500 -0.155 0.000 2.546 132 R HA 0.413 4.753 4.340 0.001 0.000 0.320 132 R C 1.588 177.718 176.300 -0.283 0.000 1.021 132 R CA 0.624 56.619 56.100 -0.175 0.000 1.088 132 R CB -0.026 30.189 30.300 -0.141 0.000 1.278 132 R HN 0.402 nan 8.270 nan 0.000 0.557 133 A N 0.155 122.751 122.820 -0.374 0.000 1.933 133 A HA 0.071 4.391 4.320 0.001 0.000 0.218 133 A C 1.512 178.985 177.584 -0.185 0.000 1.175 133 A CA 1.386 53.164 52.037 -0.432 0.000 0.628 133 A CB -0.378 18.441 19.000 -0.302 0.000 0.814 133 A HN 0.489 nan 8.150 nan 0.000 0.444 134 G N -1.622 107.111 108.800 -0.113 0.000 2.130 134 G HA2 -0.059 3.902 3.960 0.001 0.000 0.216 134 G HA3 -0.059 3.902 3.960 0.001 0.000 0.216 134 G C -0.056 174.822 174.900 -0.036 0.000 0.999 134 G CA 0.280 45.339 45.100 -0.068 0.000 0.686 134 G HN 1.685 nan 8.290 nan 0.000 0.515 135 L N -3.366 117.851 121.223 -0.009 0.000 2.540 135 L HA 0.892 5.233 4.340 0.001 0.000 0.256 135 L C -2.420 174.458 176.870 0.013 0.000 1.001 135 L CA -2.375 52.468 54.840 0.005 0.000 0.843 135 L CB 1.428 43.497 42.059 0.016 0.000 1.436 135 L HN -0.069 nan 8.230 nan 0.000 0.410 136 P HA 0.259 nan 4.420 nan 0.000 0.271 136 P C -0.823 176.337 177.300 -0.232 0.000 1.220 136 P CA 0.121 63.194 63.100 -0.044 0.000 0.768 136 P CB 1.300 33.027 31.700 0.045 0.000 0.848 137 S N 1.128 116.665 115.700 -0.270 0.000 2.596 137 S HA 0.622 5.092 4.470 0.001 0.000 0.270 137 S C -0.913 173.537 174.600 -0.249 0.000 1.155 137 S CA -0.706 57.258 58.200 -0.392 0.000 0.827 137 S CB 1.565 64.675 63.200 -0.149 0.000 1.130 137 S HN 0.318 nan 8.310 nan 0.000 0.467 138 T N 1.533 115.926 114.554 -0.269 0.000 2.840 138 T HA 0.421 4.772 4.350 0.001 0.000 0.287 138 T C -1.237 173.329 174.700 -0.224 0.000 0.991 138 T CA -0.362 61.605 62.100 -0.221 0.000 0.964 138 T CB 0.589 69.115 68.868 -0.570 0.000 0.954 138 T HN 0.743 nan 8.240 nan 0.000 0.438 139 H N 4.610 123.548 119.070 -0.220 0.000 2.597 139 H HA 0.623 5.179 4.556 0.000 0.000 0.303 139 H C -0.795 174.455 175.328 -0.130 0.000 1.057 139 H CA -0.763 55.176 56.048 -0.181 0.000 1.261 139 H CB 0.358 30.058 29.762 -0.104 0.000 1.397 139 H HN 0.401 nan 8.280 nan 0.000 0.461 140 L N 4.260 125.539 121.223 0.095 0.000 2.279 140 L HA 0.454 4.794 4.340 0.001 0.000 0.262 140 L C -0.851 176.073 176.870 0.091 0.000 1.019 140 L CA -1.181 53.645 54.840 -0.024 0.000 0.823 140 L CB 2.124 44.115 42.059 -0.112 0.000 1.358 140 L HN 0.796 nan 8.230 nan 0.000 0.432 141 H N -1.379 117.682 119.070 -0.015 0.000 3.038 141 H HA 0.814 5.371 4.556 0.002 0.000 0.362 141 H C -1.784 173.546 175.328 0.004 0.000 1.167 141 H CA -0.960 55.089 56.048 0.001 0.000 1.197 141 H CB 1.636 31.386 29.762 -0.020 0.000 1.840 141 H HN 0.237 nan 8.280 nan 0.000 0.540 142 V N 3.320 123.289 119.914 0.092 0.000 2.752 142 V HA 0.359 4.480 4.120 0.001 0.000 0.302 142 V C -2.610 173.529 176.094 0.075 0.000 1.133 142 V CA -1.487 60.844 62.300 0.051 0.000 0.919 142 V CB 2.173 33.999 31.823 0.005 0.000 1.026 142 V HN 0.743 nan 8.190 nan 0.000 0.429 143 P HA 0.363 nan 4.420 nan 0.000 0.272 143 P C -0.549 176.763 177.300 0.020 0.000 1.230 143 P CA 0.024 63.152 63.100 0.047 0.000 0.788 143 P CB 0.539 32.266 31.700 0.044 0.000 0.949 144 T N 2.455 117.011 114.554 0.003 0.000 2.840 144 T HA 0.420 4.771 4.350 0.001 0.000 0.287 144 T C -2.339 172.348 174.700 -0.022 0.000 0.991 144 T CA -1.175 60.916 62.100 -0.015 0.000 0.964 144 T CB 0.683 69.530 68.868 -0.036 0.000 0.954 144 T HN 0.238 nan 8.240 nan 0.000 0.438 145 P HA 0.089 nan 4.420 nan 0.000 0.271 145 P C 0.890 178.172 177.300 -0.031 0.000 1.233 145 P CA -0.492 62.596 63.100 -0.019 0.000 0.795 145 P CB 0.659 32.350 31.700 -0.014 0.000 0.936 146 R N 1.404 121.887 120.500 -0.030 0.000 2.234 146 R HA -0.257 4.084 4.340 0.001 0.000 0.241 146 R C 0.463 176.733 176.300 -0.050 0.000 1.115 146 R CA 1.493 57.571 56.100 -0.038 0.000 0.913 146 R CB -1.284 28.998 30.300 -0.030 0.000 0.911 146 R HN 0.356 nan 8.270 nan 0.000 0.430 153 L N 0.551 121.733 121.223 -0.068 0.000 2.313 153 L HA 0.614 4.954 4.340 0.001 0.000 0.268 153 L C -1.481 175.339 176.870 -0.082 0.000 1.010 153 L CA -2.110 52.690 54.840 -0.067 0.000 0.814 153 L CB 1.772 43.796 42.059 -0.058 0.000 1.304 153 L HN 0.165 nan 8.230 nan 0.000 0.441 154 P HA 0.228 nan 4.420 nan 0.000 0.278 154 P C -1.411 175.828 177.300 -0.102 0.000 1.270 154 P CA -0.311 62.732 63.100 -0.095 0.000 0.800 154 P CB 0.377 32.025 31.700 -0.086 0.000 1.142 155 R N -1.920 118.511 120.500 -0.115 0.000 2.728 155 R HA 0.611 4.952 4.340 0.001 0.000 0.274 155 R C -0.615 175.611 176.300 -0.123 0.000 1.032 155 R CA -0.397 55.633 56.100 -0.117 0.000 0.866 155 R CB 0.438 30.659 30.300 -0.131 0.000 1.263 155 R HN 0.496 nan 8.270 nan 0.000 0.475 156 A N -0.414 122.345 122.820 -0.102 0.000 3.383 156 A HA -0.244 4.076 4.320 0.001 0.000 0.264 156 A C 1.361 178.857 177.584 -0.148 0.000 1.154 156 A CA 1.876 53.855 52.037 -0.097 0.000 1.179 156 A CB -2.480 16.464 19.000 -0.092 0.000 1.133 156 A HN 0.882 nan 8.150 nan 0.000 0.933 157 T N -0.197 114.265 114.554 -0.153 0.000 2.684 157 T HA -0.164 4.187 4.350 0.001 0.000 0.267 157 T C 1.544 176.208 174.700 -0.059 0.000 1.036 157 T CA 2.070 64.079 62.100 -0.151 0.000 1.148 157 T CB -0.278 68.543 68.868 -0.078 0.000 0.863 157 T HN 0.722 nan 8.240 nan 0.000 0.436 158 E N 1.071 121.253 120.200 -0.029 0.000 2.077 158 E HA -0.107 4.243 4.350 0.001 0.000 0.193 158 E C 2.493 179.102 176.600 0.015 0.000 0.989 158 E CA 0.984 57.387 56.400 0.006 0.000 0.800 158 E CB -0.318 29.384 29.700 0.003 0.000 0.746 158 E HN 0.424 nan 8.360 nan 0.000 0.452 159 Q N 0.213 120.012 119.800 -0.002 0.000 2.084 159 Q HA -0.038 4.302 4.340 0.001 0.000 0.202 159 Q C 2.090 178.111 176.000 0.035 0.000 0.978 159 Q CA 1.375 57.187 55.803 0.015 0.000 0.844 159 Q CB -0.116 28.629 28.738 0.012 0.000 0.898 159 Q HN 0.173 nan 8.270 nan 0.000 0.426 160 R N 0.153 120.651 120.500 -0.003 0.000 2.092 160 R HA -0.032 4.309 4.340 0.001 0.000 0.231 160 R C 1.748 178.161 176.300 0.187 0.000 1.119 160 R CA 1.167 57.300 56.100 0.056 0.000 0.970 160 R CB -0.299 29.837 30.300 -0.274 0.000 0.864 160 R HN 0.317 nan 8.270 nan 0.000 0.440 161 N N 1.103 119.898 118.700 0.160 0.000 2.142 161 N HA -0.111 4.630 4.740 0.001 0.000 0.186 161 N C 1.728 177.332 175.510 0.158 0.000 1.023 161 N CA 1.406 54.574 53.050 0.196 0.000 0.852 161 N CB -0.304 38.278 38.487 0.157 0.000 0.998 161 N HN 0.198 nan 8.380 nan 0.000 0.424 162 A N 0.662 123.551 122.820 0.114 0.000 1.940 162 A HA -0.047 4.273 4.320 0.001 0.000 0.219 162 A C 2.360 180.034 177.584 0.150 0.000 1.176 162 A CA 1.962 54.060 52.037 0.101 0.000 0.631 162 A CB -1.116 17.913 19.000 0.049 0.000 0.814 162 A HN 0.369 nan 8.150 nan 0.000 0.446 163 G N -0.421 108.472 108.800 0.155 0.000 2.408 163 G HA2 -0.091 3.870 3.960 0.001 0.000 0.217 163 G HA3 -0.091 3.870 3.960 0.001 0.000 0.217 163 G C 1.544 176.592 174.900 0.246 0.000 1.150 163 G CA 0.915 46.124 45.100 0.182 0.000 0.776 163 G HN 0.433 nan 8.290 nan 0.000 0.542 164 L N 0.609 121.980 121.223 0.246 0.000 2.056 164 L HA -0.029 4.311 4.340 0.001 0.000 0.207 164 L C 3.422 180.393 176.870 0.169 0.000 1.078 164 L CA 0.979 55.956 54.840 0.227 0.000 0.749 164 L CB -0.436 41.779 42.059 0.260 0.000 0.901 164 L HN 0.298 nan 8.230 nan 0.000 0.433 165 A N -0.350 122.567 122.820 0.161 0.000 1.851 165 A HA -0.305 4.016 4.320 0.001 0.000 0.216 165 A C 2.006 179.655 177.584 0.109 0.000 1.195 165 A CA 1.870 53.974 52.037 0.111 0.000 0.622 165 A CB -1.332 17.730 19.000 0.103 0.000 0.831 165 A HN 0.606 nan 8.150 nan 0.000 0.444 166 W N 0.554 121.855 121.300 0.002 0.000 2.304 166 W HA -0.246 4.416 4.660 0.002 0.000 0.315 166 W C 1.894 178.398 176.519 -0.026 0.000 1.233 166 W CA 2.268 59.608 57.345 -0.009 0.000 1.261 166 W CB -0.385 29.079 29.460 0.006 0.000 1.150 166 W HN 0.291 nan 8.180 nan 0.000 0.494 167 L N 0.081 121.410 121.223 0.175 0.000 2.017 167 L HA -0.229 4.112 4.340 0.001 0.000 0.208 167 L C 2.702 179.475 176.870 -0.162 0.000 1.073 167 L CA 1.774 56.574 54.840 -0.066 0.000 0.745 167 L CB -0.807 41.224 42.059 -0.048 0.000 0.894 167 L HN -0.062 nan 8.230 nan 0.000 0.432 168 R N -0.722 119.722 120.500 -0.094 0.000 2.152 168 R HA -0.203 4.138 4.340 0.001 0.000 0.232 168 R C 2.234 178.432 176.300 -0.170 0.000 1.117 168 R CA 1.242 57.283 56.100 -0.098 0.000 0.981 168 R CB -0.201 30.072 30.300 -0.046 0.000 0.870 168 R HN 0.466 nan 8.270 nan 0.000 0.451 169 Q N 0.861 120.519 119.800 -0.237 0.000 1.994 169 Q HA -0.161 4.179 4.340 0.001 0.000 0.198 169 Q C 2.219 177.972 176.000 -0.411 0.000 0.976 169 Q CA 1.196 56.816 55.803 -0.306 0.000 0.828 169 Q CB -0.013 28.542 28.738 -0.306 0.000 0.894 169 Q HN 0.156 nan 8.270 nan 0.000 0.432 170 R N -0.736 119.397 120.500 -0.612 0.000 2.117 170 R HA -0.177 4.164 4.340 0.001 0.000 0.243 170 R C 0.507 176.482 176.300 -0.542 0.000 1.143 170 R CA 1.867 57.572 56.100 -0.658 0.000 0.968 170 R CB -0.103 29.600 30.300 -0.994 0.000 0.863 170 R HN 0.422 nan 8.270 nan 0.000 0.444 171 H N -0.242 118.612 119.070 -0.359 0.000 2.503 171 H HA 0.165 4.721 4.556 0.001 0.000 0.296 171 H C 0.982 176.157 175.328 -0.254 0.000 1.097 171 H CA -0.353 55.554 56.048 -0.235 0.000 1.055 171 H CB 0.641 30.296 29.762 -0.179 0.000 1.580 171 H HN 0.154 nan 8.280 nan 0.000 0.546 172 Q N 1.073 120.673 119.800 -0.334 0.000 2.217 172 Q HA -0.162 4.178 4.340 0.001 0.000 0.209 172 Q C -0.328 175.380 176.000 -0.486 0.000 0.988 172 Q CA 1.526 57.027 55.803 -0.505 0.000 0.878 172 Q CB 0.092 28.348 28.738 -0.804 0.000 0.909 172 Q HN 0.803 nan 8.270 nan 0.000 0.424 173 H N -2.256 116.791 119.070 -0.037 0.000 3.225 173 H HA 0.456 5.012 4.556 0.001 0.000 0.338 173 H C -1.051 174.262 175.328 -0.025 0.000 1.433 173 H CA -0.649 55.386 56.048 -0.022 0.000 1.648 173 H CB -0.495 29.251 29.762 -0.027 0.000 2.064 173 H HN -0.169 nan 8.280 nan 0.000 0.587 174 Q N 0.837 120.713 119.800 0.127 0.000 2.496 174 Q HA 0.531 4.871 4.340 0.001 0.000 0.286 174 Q C 0.463 176.508 176.000 0.076 0.000 1.103 174 Q CA -0.951 54.904 55.803 0.087 0.000 0.813 174 Q CB 3.239 32.018 28.738 0.068 0.000 1.444 174 Q HN 0.650 nan 8.270 nan 0.000 0.443 175 R N 0.394 120.928 120.500 0.058 0.000 1.799 175 R HA 0.408 4.749 4.340 0.001 0.000 0.150 175 R C 0.133 176.467 176.300 0.057 0.000 1.953 175 R CA 0.751 56.880 56.100 0.048 0.000 1.598 175 R CB -0.218 30.101 30.300 0.032 0.000 1.119 175 R HN 0.631 nan 8.270 nan 0.000 0.479 176 A N 2.198 125.049 122.820 0.051 0.000 2.899 176 A HA 0.076 4.396 4.320 0.001 0.000 0.287 176 A C -0.851 176.781 177.584 0.081 0.000 1.715 176 A CA -0.120 51.951 52.037 0.056 0.000 1.393 176 A CB -0.313 18.714 19.000 0.044 0.000 1.070 176 A HN 0.466 nan 8.150 nan 0.000 0.587 177 Q N 1.596 121.458 119.800 0.102 0.000 2.656 177 Q HA 0.313 4.654 4.340 0.001 0.000 0.389 177 Q C -2.710 173.363 176.000 0.122 0.000 0.883 177 Q CA -1.687 54.210 55.803 0.157 0.000 1.056 177 Q CB 0.078 28.976 28.738 0.266 0.000 1.391 177 Q HN 0.455 nan 8.270 nan 0.000 0.399 178 P HA 0.444 nan 4.420 nan 0.000 0.271 178 P C -0.132 177.227 177.300 0.099 0.000 1.220 178 P CA 0.363 63.510 63.100 0.079 0.000 0.768 178 P CB 1.315 33.053 31.700 0.063 0.000 0.848 179 G N 0.723 109.582 108.800 0.099 0.000 2.623 179 G HA2 0.554 4.514 3.960 0.001 0.000 0.290 179 G HA3 0.554 4.514 3.960 0.001 0.000 0.290 179 G C -1.940 173.052 174.900 0.155 0.000 1.437 179 G CA -0.511 44.684 45.100 0.158 0.000 0.798 179 G HN 0.408 nan 8.290 nan 0.000 0.488 180 V N 0.076 120.118 119.914 0.213 0.000 3.012 180 V HA 0.746 4.867 4.120 0.001 0.000 0.307 180 V C -0.340 175.923 176.094 0.280 0.000 1.166 180 V CA -0.745 61.677 62.300 0.203 0.000 0.974 180 V CB 1.709 33.630 31.823 0.162 0.000 1.040 180 V HN 1.055 nan 8.190 nan 0.000 0.428 181 L N 1.595 122.955 121.223 0.229 0.000 2.333 181 L HA 1.037 5.378 4.340 0.001 0.000 0.263 181 L C -0.918 176.032 176.870 0.133 0.000 1.014 181 L CA -0.680 54.267 54.840 0.178 0.000 0.820 181 L CB 2.113 44.178 42.059 0.010 0.000 1.352 181 L HN 0.676 nan 8.230 nan 0.000 0.421 182 F N -1.173 118.596 119.950 -0.301 0.000 2.711 182 F HA 0.772 5.300 4.527 0.001 0.000 0.313 182 F C -1.941 173.516 175.800 -0.572 0.000 1.141 182 F CA -1.625 56.148 58.000 -0.379 0.000 0.941 182 F CB 1.186 40.189 39.000 0.005 0.000 1.349 182 F HN 0.270 nan 8.300 nan 0.000 0.464 183 F N 1.876 121.775 119.950 -0.085 0.000 2.388 183 F HA 0.744 5.271 4.527 0.001 0.000 0.358 183 F C 0.160 175.964 175.800 0.006 0.000 1.122 183 F CA -0.968 56.943 58.000 -0.148 0.000 1.056 183 F CB 1.704 40.618 39.000 -0.144 0.000 1.155 183 F HN 0.846 nan 8.300 nan 0.000 0.461 184 A N 3.251 126.113 122.820 0.069 0.000 2.328 184 A HA 0.506 4.826 4.320 0.001 0.000 0.318 184 A C -0.568 177.206 177.584 0.317 0.000 1.347 184 A CA -0.838 51.391 52.037 0.320 0.000 0.842 184 A CB 0.006 19.173 19.000 0.279 0.000 1.148 184 A HN 0.594 nan 8.150 nan 0.000 0.499 185 D N 1.475 122.055 120.400 0.300 0.000 2.390 185 D HA 0.062 4.703 4.640 0.001 0.000 0.236 185 D C 0.963 177.405 176.300 0.237 0.000 1.189 185 D CA 0.594 54.734 54.000 0.234 0.000 0.887 185 D CB 0.794 41.727 40.800 0.221 0.000 1.198 185 D HN 0.684 nan 8.370 nan 0.000 0.444 186 D N -0.617 119.889 120.400 0.178 0.000 2.371 186 D HA -0.145 4.496 4.640 0.001 0.000 0.221 186 D C 0.381 176.732 176.300 0.084 0.000 0.986 186 D CA 0.542 54.626 54.000 0.140 0.000 0.899 186 D CB -0.214 40.630 40.800 0.074 0.000 0.902 186 D HN 0.432 nan 8.370 nan 0.000 0.530 187 D N -1.519 118.942 120.400 0.102 0.000 2.433 187 D HA 0.062 4.703 4.640 0.001 0.000 0.211 187 D C -0.067 176.290 176.300 0.096 0.000 1.114 187 D CA -0.558 53.486 54.000 0.074 0.000 0.837 187 D CB -0.714 40.126 40.800 0.067 0.000 0.984 187 D HN 0.108 nan 8.370 nan 0.000 0.505 188 N N -0.192 118.591 118.700 0.138 0.000 2.483 188 N HA 0.320 5.061 4.740 0.001 0.000 0.269 188 N C -0.638 174.915 175.510 0.072 0.000 1.209 188 N CA -0.027 53.074 53.050 0.086 0.000 0.969 188 N CB 0.870 39.386 38.487 0.048 0.000 1.173 188 N HN -0.089 nan 8.380 nan 0.000 0.475 189 T N 1.377 115.927 114.554 -0.006 0.000 2.823 189 T HA 0.373 4.724 4.350 0.001 0.000 0.279 189 T C -1.188 173.533 174.700 0.036 0.000 0.998 189 T CA -0.299 61.840 62.100 0.065 0.000 0.994 189 T CB 0.416 69.279 68.868 -0.009 0.000 0.960 189 T HN 0.250 nan 8.240 nan 0.000 0.448 190 Y N 0.905 121.371 120.300 0.277 0.000 2.391 190 Y HA 0.519 5.070 4.550 0.001 0.000 0.341 190 Y C 0.544 176.631 175.900 0.311 0.000 0.965 190 Y CA -0.852 57.423 58.100 0.291 0.000 1.067 190 Y CB 1.959 40.618 38.460 0.331 0.000 1.199 190 Y HN 0.595 nan 8.280 nan 0.000 0.450 191 S N 2.571 118.508 115.700 0.395 0.000 2.562 191 S HA 0.188 4.659 4.470 0.001 0.000 0.275 191 S C 0.847 175.591 174.600 0.240 0.000 1.281 191 S CA -0.581 57.799 58.200 0.300 0.000 1.045 191 S CB 0.595 63.924 63.200 0.215 0.000 0.962 191 S HN 0.699 nan 8.310 nan 0.000 0.503 192 L N 4.359 125.740 121.223 0.263 0.000 2.191 192 L HA -0.007 4.333 4.340 0.001 0.000 0.212 192 L C 2.310 179.312 176.870 0.220 0.000 1.103 192 L CA 1.708 56.754 54.840 0.342 0.000 0.769 192 L CB -1.207 40.963 42.059 0.185 0.000 0.908 192 L HN 0.821 nan 8.230 nan 0.000 0.438 193 E N -0.969 119.267 120.200 0.059 0.000 2.209 193 E HA -0.249 4.101 4.350 0.001 0.000 0.196 193 E C 2.215 178.711 176.600 -0.174 0.000 0.993 193 E CA 0.596 56.974 56.400 -0.037 0.000 0.819 193 E CB -0.207 29.462 29.700 -0.052 0.000 0.745 193 E HN 0.406 nan 8.360 nan 0.000 0.477 194 L N 0.278 121.287 121.223 -0.357 0.000 2.083 194 L HA -0.164 4.177 4.340 0.001 0.000 0.209 194 L C 1.957 178.372 176.870 -0.759 0.000 1.083 194 L CA 1.450 55.878 54.840 -0.687 0.000 0.752 194 L CB -0.270 41.219 42.059 -0.950 0.000 0.899 194 L HN 0.130 nan 8.230 nan 0.000 0.433 195 F N 0.160 119.916 119.950 -0.323 0.000 2.134 195 F HA -0.280 4.248 4.527 0.002 0.000 0.299 195 F C 2.808 178.471 175.800 -0.228 0.000 1.097 195 F CA 1.610 59.415 58.000 -0.324 0.000 1.264 195 F CB -0.631 38.213 39.000 -0.261 0.000 1.001 195 F HN 0.204 nan 8.300 nan 0.000 0.479 196 Q N 0.522 120.310 119.800 -0.021 0.000 2.181 196 Q HA -0.207 4.134 4.340 0.001 0.000 0.205 196 Q C 1.997 177.953 176.000 -0.073 0.000 0.980 196 Q CA 1.530 57.314 55.803 -0.032 0.000 0.862 196 Q CB 0.004 28.727 28.738 -0.024 0.000 0.905 196 Q HN 0.398 nan 8.270 nan 0.000 0.429 197 E N 0.666 120.777 120.200 -0.148 0.000 2.016 197 E HA -0.189 4.162 4.350 0.001 0.000 0.190 197 E C 2.115 178.655 176.600 -0.100 0.000 0.985 197 E CA 1.677 57.995 56.400 -0.137 0.000 0.802 197 E CB -0.418 29.147 29.700 -0.224 0.000 0.762 197 E HN 0.652 nan 8.360 nan 0.000 0.448 198 M N 0.351 119.830 119.600 -0.202 0.000 2.460 198 M HA 0.020 4.500 4.480 0.001 0.000 0.263 198 M C 2.092 178.391 176.300 -0.003 0.000 1.071 198 M CA 1.262 56.518 55.300 -0.073 0.000 1.096 198 M CB -0.190 32.285 32.600 -0.210 0.000 1.408 198 M HN -0.159 nan 8.290 nan 0.000 0.463 199 R N 2.027 122.510 120.500 -0.028 0.000 2.096 199 R HA -0.127 4.213 4.340 0.001 0.000 0.240 199 R C 1.921 178.240 176.300 0.033 0.000 1.139 199 R CA 2.498 58.602 56.100 0.008 0.000 0.952 199 R CB -1.083 29.217 30.300 -0.001 0.000 0.854 199 R HN 0.671 nan 8.270 nan 0.000 0.436 200 T N -2.468 112.106 114.554 0.033 0.000 3.219 200 T HA 0.120 4.471 4.350 0.001 0.000 0.249 200 T C 0.183 174.923 174.700 0.066 0.000 1.099 200 T CA -0.012 62.114 62.100 0.044 0.000 0.988 200 T CB -0.389 68.499 68.868 0.034 0.000 0.999 200 T HN 0.040 nan 8.240 nan 0.000 0.550 201 T N 2.769 117.377 114.554 0.090 0.000 2.871 201 T HA 0.151 4.502 4.350 0.001 0.000 0.296 201 T C 1.183 175.942 174.700 0.098 0.000 0.998 201 T CA -0.063 62.108 62.100 0.118 0.000 1.162 201 T CB 0.877 69.844 68.868 0.165 0.000 0.947 201 T HN 0.415 nan 8.240 nan 0.000 0.536 202 R N 2.162 122.716 120.500 0.090 0.000 2.103 202 R HA 0.173 4.513 4.340 0.001 0.000 0.212 202 R C 1.840 178.185 176.300 0.074 0.000 1.107 202 R CA 0.544 56.688 56.100 0.072 0.000 1.025 202 R CB 0.304 30.640 30.300 0.059 0.000 0.929 202 R HN 0.482 nan 8.270 nan 0.000 0.456 203 K N -0.557 119.893 120.400 0.083 0.000 2.602 203 K HA 0.297 4.617 4.320 0.001 0.000 0.245 203 K C -0.354 176.310 176.600 0.107 0.000 1.288 203 K CA 0.161 56.494 56.287 0.076 0.000 0.782 203 K CB 0.955 33.491 32.500 0.060 0.000 1.694 203 K HN -0.212 nan 8.250 nan 0.000 0.384 204 V N 2.067 122.053 119.914 0.119 0.000 2.733 204 V HA 0.282 4.403 4.120 0.001 0.000 0.306 204 V C -1.085 175.116 176.094 0.179 0.000 1.084 204 V CA -0.881 61.516 62.300 0.163 0.000 0.905 204 V CB 1.742 33.629 31.823 0.106 0.000 1.010 204 V HN 0.531 nan 8.190 nan 0.000 0.424 205 S N 3.657 119.494 115.700 0.229 0.000 2.607 205 S HA 0.965 5.435 4.470 0.001 0.000 0.303 205 S C -0.560 174.124 174.600 0.140 0.000 1.086 205 S CA -0.660 57.683 58.200 0.239 0.000 0.995 205 S CB 2.146 65.548 63.200 0.337 0.000 1.084 205 S HN 1.422 nan 8.310 nan 0.000 0.507 206 V N -1.836 118.158 119.914 0.134 0.000 3.130 206 V HA 1.019 5.140 4.120 0.001 0.000 0.310 206 V C -1.511 174.667 176.094 0.141 0.000 1.158 206 V CA -1.078 61.172 62.300 -0.085 0.000 1.029 206 V CB 0.883 32.773 31.823 0.112 0.000 1.057 206 V HN 1.352 nan 8.190 nan 0.000 0.436 207 W N -0.134 121.276 121.300 0.182 0.000 3.059 207 W HA 0.883 5.544 4.660 0.001 0.000 0.329 207 W C -3.461 173.120 176.519 0.104 0.000 1.246 207 W CA -2.028 55.370 57.345 0.089 0.000 1.190 207 W CB 0.225 29.687 29.460 0.004 0.000 1.423 207 W HN 0.467 nan 8.180 nan 0.000 0.571 208 P HA 0.252 nan 4.420 nan 0.000 0.269 208 P C -0.834 176.605 177.300 0.233 0.000 1.209 208 P CA 0.008 63.241 63.100 0.222 0.000 0.776 208 P CB 0.928 32.663 31.700 0.058 0.000 0.876 209 V N 2.611 122.652 119.914 0.212 0.000 2.531 209 V HA 0.562 4.683 4.120 0.001 0.000 0.301 209 V C 0.644 176.829 176.094 0.151 0.000 1.034 209 V CA -0.589 61.796 62.300 0.142 0.000 0.865 209 V CB 1.719 33.659 31.823 0.194 0.000 0.995 209 V HN 0.699 nan 8.190 nan 0.000 0.424 210 G N 3.339 112.134 108.800 -0.008 0.000 2.476 210 G HA2 0.542 4.503 3.960 0.001 0.000 0.269 210 G HA3 0.542 4.503 3.960 0.001 0.000 0.269 210 G C 0.106 175.184 174.900 0.297 0.000 1.195 210 G CA -0.670 44.514 45.100 0.139 0.000 0.843 210 G HN 1.087 nan 8.290 nan 0.000 0.545 211 L N -1.173 120.239 121.223 0.316 0.000 3.601 211 L HA -0.163 4.177 4.340 0.001 0.000 0.469 211 L C 0.002 177.014 176.870 0.237 0.000 1.294 211 L CA -0.144 54.858 54.840 0.270 0.000 0.829 211 L CB -2.108 40.124 42.059 0.288 0.000 1.628 211 L HN 0.479 nan 8.230 nan 0.000 0.868 212 V N -0.947 119.090 119.914 0.206 0.000 3.078 212 V HA 0.868 4.989 4.120 0.001 0.000 0.311 212 V C 1.172 177.314 176.094 0.079 0.000 1.138 212 V CA 0.552 62.928 62.300 0.127 0.000 1.007 212 V CB 2.014 33.988 31.823 0.251 0.000 1.045 212 V HN 0.742 nan 8.190 nan 0.000 0.432 213 G N 3.194 111.982 108.800 -0.020 0.000 2.249 213 G HA2 0.044 4.005 3.960 0.001 0.000 0.273 213 G HA3 0.044 4.005 3.960 0.001 0.000 0.273 213 G C 1.428 176.450 174.900 0.203 0.000 1.036 213 G CA 1.015 46.126 45.100 0.018 0.000 0.824 213 G HN 2.666 nan 8.290 nan 0.000 0.504 214 G N -1.921 106.952 108.800 0.121 0.000 2.168 214 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 214 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 214 G C 0.404 175.374 174.900 0.118 0.000 0.997 214 G CA 1.409 46.607 45.100 0.162 0.000 0.708 214 G HN 1.107 nan 8.290 nan 0.000 0.520 215 R N -1.970 118.587 120.500 0.094 0.000 2.905 215 R HA 0.614 4.954 4.340 0.001 0.000 0.260 215 R C 1.323 177.679 176.300 0.094 0.000 1.086 215 R CA -0.983 55.150 56.100 0.055 0.000 0.978 215 R CB 0.767 31.051 30.300 -0.027 0.000 1.215 215 R HN 0.056 nan 8.270 nan 0.000 0.480 216 R N -0.066 120.490 120.500 0.093 0.000 2.148 216 R HA -0.068 4.273 4.340 0.001 0.000 0.227 216 R C -0.115 176.379 176.300 0.325 0.000 1.103 216 R CA 1.556 57.781 56.100 0.209 0.000 0.983 216 R CB -0.076 30.382 30.300 0.264 0.000 0.874 216 R HN 0.523 nan 8.270 nan 0.000 0.451 217 Y N -3.171 117.267 120.300 0.230 0.000 2.732 217 Y HA 0.460 5.011 4.550 0.001 0.000 0.342 217 Y C -1.714 174.389 175.900 0.339 0.000 1.203 217 Y CA -1.498 56.738 58.100 0.226 0.000 1.092 217 Y CB 1.001 39.552 38.460 0.152 0.000 1.345 217 Y HN -0.255 nan 8.280 nan 0.000 0.458 218 E N 1.491 121.972 120.200 0.468 0.000 2.336 218 E HA 0.764 5.114 4.350 0.001 0.000 0.267 218 E C -1.411 175.539 176.600 0.584 0.000 0.906 218 E CA -1.471 55.205 56.400 0.460 0.000 0.781 218 E CB 3.169 33.035 29.700 0.278 0.000 1.261 218 E HN 0.725 nan 8.360 nan 0.000 0.436 219 R N 0.125 120.976 120.500 0.585 0.000 2.709 219 R HA 0.451 4.791 4.340 0.001 0.000 0.270 219 R C -3.305 173.249 176.300 0.424 0.000 1.038 219 R CA -1.790 54.578 56.100 0.446 0.000 0.872 219 R CB 1.008 31.520 30.300 0.354 0.000 1.259 219 R HN 0.173 nan 8.270 nan 0.000 0.473 220 P HA 0.199 nan 4.420 nan 0.000 0.277 220 P C -0.802 176.471 177.300 -0.045 0.000 1.240 220 P CA -0.635 62.488 63.100 0.038 0.000 0.798 220 P CB 0.560 32.210 31.700 -0.084 0.000 0.979 221 L N 2.954 124.065 121.223 -0.186 0.000 2.276 221 L HA 0.360 4.701 4.340 0.001 0.000 0.286 221 L C -0.127 176.646 176.870 -0.162 0.000 1.061 221 L CA -0.297 54.476 54.840 -0.111 0.000 0.807 221 L CB 0.979 42.985 42.059 -0.089 0.000 1.177 221 L HN 0.129 nan 8.230 nan 0.000 0.429 222 V N 3.698 123.555 119.914 -0.095 0.000 2.495 222 V HA 0.523 4.644 4.120 0.001 0.000 0.298 222 V C -0.233 175.823 176.094 -0.063 0.000 1.031 222 V CA -0.727 61.522 62.300 -0.086 0.000 0.871 222 V CB 2.354 34.145 31.823 -0.054 0.000 0.988 222 V HN 0.639 nan 8.190 nan 0.000 0.432 223 E N 3.320 123.482 120.200 -0.063 0.000 2.265 223 E HA 0.369 4.719 4.350 0.001 0.000 0.262 223 E C -0.376 176.202 176.600 -0.037 0.000 0.889 223 E CA -0.593 55.780 56.400 -0.046 0.000 0.789 223 E CB 1.473 31.145 29.700 -0.048 0.000 1.221 223 E HN 0.785 nan 8.360 nan 0.000 0.414 224 N N 1.745 120.429 118.700 -0.027 0.000 2.727 224 N HA -0.257 4.483 4.740 0.001 0.000 0.251 224 N C 0.689 176.188 175.510 -0.018 0.000 1.040 224 N CA 0.281 53.318 53.050 -0.020 0.000 0.712 224 N CB -0.689 37.787 38.487 -0.019 0.000 0.912 224 N HN 0.906 nan 8.380 nan 0.000 0.545 225 G N -1.015 107.775 108.800 -0.017 0.000 2.186 225 G HA2 -0.370 3.591 3.960 0.001 0.000 0.266 225 G HA3 -0.370 3.591 3.960 0.001 0.000 0.266 225 G C -0.024 174.867 174.900 -0.015 0.000 0.982 225 G CA 0.963 46.057 45.100 -0.011 0.000 0.670 225 G HN 0.372 nan 8.290 nan 0.000 0.533 226 K N -0.179 120.201 120.400 -0.032 0.000 2.318 226 K HA 0.609 4.930 4.320 0.001 0.000 0.249 226 K C 0.024 176.571 176.600 -0.089 0.000 0.942 226 K CA -0.903 55.357 56.287 -0.046 0.000 0.808 226 K CB 2.414 34.888 32.500 -0.043 0.000 1.189 226 K HN 0.033 nan 8.250 nan 0.000 0.428 227 V N 3.088 122.930 119.914 -0.120 0.000 2.439 227 V HA 0.029 4.150 4.120 0.001 0.000 0.271 227 V C 1.158 177.091 176.094 -0.269 0.000 1.040 227 V CA -0.057 62.098 62.300 -0.242 0.000 1.002 227 V CB 0.773 32.410 31.823 -0.310 0.000 1.000 227 V HN 0.639 nan 8.190 nan 0.000 0.477 228 V N 2.226 121.970 119.914 -0.283 0.000 3.477 228 V HA 0.818 4.938 4.120 0.001 0.000 0.297 228 V C 0.591 176.515 176.094 -0.283 0.000 1.433 228 V CA 0.722 62.885 62.300 -0.228 0.000 1.052 228 V CB 0.020 31.761 31.823 -0.136 0.000 0.895 228 V HN 0.939 nan 8.190 nan 0.000 0.438 229 G N -0.807 107.700 108.800 -0.488 0.000 2.341 229 G HA2 0.482 4.442 3.960 0.001 0.000 0.299 229 G HA3 0.482 4.442 3.960 0.001 0.000 0.299 229 G C -2.544 171.887 174.900 -0.782 0.000 1.274 229 G CA -0.616 44.195 45.100 -0.482 0.000 0.853 229 G HN 0.275 nan 8.290 nan 0.000 0.493 230 W N -0.851 120.478 121.300 0.049 0.000 3.138 230 W HA 0.589 5.250 4.660 0.001 0.000 0.331 230 W C -1.341 175.260 176.519 0.136 0.000 1.166 230 W CA -0.922 56.477 57.345 0.089 0.000 1.212 230 W CB 1.965 31.456 29.460 0.052 0.000 1.399 230 W HN 0.607 nan 8.180 nan 0.000 0.514 231 Y N 3.322 123.798 120.300 0.293 0.000 2.417 231 Y HA 0.652 5.202 4.550 0.001 0.000 0.336 231 Y C -0.276 175.732 175.900 0.179 0.000 0.961 231 Y CA -0.054 58.156 58.100 0.183 0.000 1.215 231 Y CB 0.995 39.556 38.460 0.169 0.000 1.120 231 Y HN 0.366 nan 8.280 nan 0.000 0.499 232 T N 2.766 117.176 114.554 -0.240 0.000 2.977 232 T HA 0.329 4.680 4.350 0.001 0.000 0.345 232 T C 0.284 174.855 174.700 -0.214 0.000 1.562 232 T CA -0.093 61.899 62.100 -0.180 0.000 1.090 232 T CB 0.611 69.507 68.868 0.048 0.000 1.383 232 T HN 0.716 nan 8.240 nan 0.000 0.484 233 G N 1.199 109.892 108.800 -0.179 0.000 3.141 233 G HA2 0.324 4.285 3.960 0.001 0.000 0.218 233 G HA3 0.324 4.285 3.960 0.001 0.000 0.218 233 G C -0.405 174.178 174.900 -0.529 0.000 1.170 233 G CA -0.358 44.544 45.100 -0.330 0.000 0.769 233 G HN 0.552 nan 8.290 nan 0.000 0.546 234 W N -0.348 120.896 121.300 -0.095 0.000 2.683 234 W HA 0.609 5.270 4.660 0.002 0.000 0.329 234 W C 0.372 176.851 176.519 -0.067 0.000 1.037 234 W CA -1.337 55.966 57.345 -0.071 0.000 1.232 234 W CB 0.985 30.405 29.460 -0.065 0.000 1.390 234 W HN -0.009 nan 8.180 nan 0.000 0.465 235 R N 1.649 122.222 120.500 0.121 0.000 3.184 235 R HA -0.249 4.091 4.340 0.001 0.000 0.242 235 R C 1.176 177.485 176.300 0.014 0.000 0.907 235 R CA 0.546 56.682 56.100 0.060 0.000 0.618 235 R CB -1.222 29.129 30.300 0.084 0.000 1.016 235 R HN 0.680 nan 8.270 nan 0.000 0.469 236 A N 1.084 123.905 122.820 0.003 0.000 2.131 236 A HA -0.202 4.119 4.320 0.001 0.000 0.220 236 A C 1.646 179.252 177.584 0.036 0.000 1.158 236 A CA 1.653 53.704 52.037 0.023 0.000 0.665 236 A CB -0.195 18.820 19.000 0.025 0.000 0.795 236 A HN 0.650 nan 8.150 nan 0.000 0.460 237 D N -0.531 119.876 120.400 0.012 0.000 2.349 237 D HA -0.036 4.605 4.640 0.001 0.000 0.224 237 D C 0.712 177.008 176.300 -0.006 0.000 1.029 237 D CA -0.052 53.957 54.000 0.015 0.000 0.879 237 D CB -0.478 40.326 40.800 0.007 0.000 0.906 237 D HN 0.369 nan 8.370 nan 0.000 0.528 238 R N 1.333 121.806 120.500 -0.045 0.000 2.679 238 R HA 0.079 4.419 4.340 0.001 0.000 0.268 238 R C -1.184 175.048 176.300 -0.113 0.000 1.044 238 R CA -0.816 55.238 56.100 -0.077 0.000 1.105 238 R CB 0.337 30.561 30.300 -0.127 0.000 0.989 238 R HN 0.071 nan 8.270 nan 0.000 0.447 239 P HA -0.154 nan 4.420 nan 0.000 0.218 239 P C -0.233 176.752 177.300 -0.526 0.000 1.149 239 P CA 1.531 64.501 63.100 -0.216 0.000 0.817 239 P CB 0.252 31.887 31.700 -0.108 0.000 0.785 240 F N -0.180 119.641 119.950 -0.215 0.000 2.564 240 F HA 0.482 5.010 4.527 0.001 0.000 0.368 240 F C 0.395 175.626 175.800 -0.949 0.000 1.127 240 F CA -1.066 56.588 58.000 -0.577 0.000 1.170 240 F CB 0.692 39.496 39.000 -0.327 0.000 1.397 240 F HN -0.181 nan 8.300 nan 0.000 0.493 241 A N 4.566 126.469 122.820 -1.529 0.000 3.037 241 A HA 0.565 4.885 4.320 0.001 0.000 0.272 241 A C -0.156 176.960 177.584 -0.780 0.000 1.723 241 A CA -0.004 51.504 52.037 -0.881 0.000 1.413 241 A CB -0.574 18.073 19.000 -0.588 0.000 1.112 241 A HN 0.751 nan 8.150 nan 0.000 0.606 242 I N -0.276 119.979 120.570 -0.523 0.000 3.074 242 I HA 0.399 4.570 4.170 0.001 0.000 0.310 242 I C -1.055 175.057 176.117 -0.007 0.000 1.153 242 I CA -0.991 60.178 61.300 -0.217 0.000 0.993 242 I CB 2.352 40.223 38.000 -0.216 0.000 1.237 242 I HN 0.449 nan 8.210 nan 0.000 0.443 243 D N 2.912 123.381 120.400 0.116 0.000 2.294 243 D HA 0.187 4.828 4.640 0.001 0.000 0.250 243 D C 0.801 177.272 176.300 0.284 0.000 1.058 243 D CA -0.399 53.708 54.000 0.178 0.000 0.950 243 D CB 1.609 42.547 40.800 0.230 0.000 1.158 243 D HN 0.513 nan 8.370 nan 0.000 0.453 244 M N 2.972 122.725 119.600 0.256 0.000 2.144 244 M HA -0.066 4.415 4.480 0.001 0.000 0.260 244 M C 1.466 177.866 176.300 0.167 0.000 1.067 244 M CA 1.842 57.284 55.300 0.237 0.000 1.095 244 M CB -0.399 32.232 32.600 0.052 0.000 1.365 244 M HN 0.514 nan 8.290 nan 0.000 0.406 245 A N -1.267 121.687 122.820 0.224 0.000 2.238 245 A HA 0.380 4.700 4.320 0.001 0.000 0.208 245 A C 1.786 179.535 177.584 0.275 0.000 1.177 245 A CA 0.703 52.888 52.037 0.246 0.000 0.804 245 A CB -1.150 17.890 19.000 0.067 0.000 0.823 245 A HN 0.577 nan 8.150 nan 0.000 0.482 246 G N -0.528 108.323 108.800 0.085 0.000 3.434 246 G HA2 0.449 4.409 3.960 0.001 0.000 0.258 246 G HA3 0.449 4.409 3.960 0.001 0.000 0.258 246 G C -0.001 174.336 174.900 -0.939 0.000 1.128 246 G CA 0.154 45.047 45.100 -0.345 0.000 0.792 246 G HN 0.614 nan 8.290 nan 0.000 0.539 247 F N -2.140 117.358 119.950 -0.754 0.000 2.686 247 F HA 0.846 5.374 4.527 0.002 0.000 0.311 247 F C -0.778 174.951 175.800 -0.118 0.000 1.128 247 F CA -1.973 55.579 58.000 -0.747 0.000 0.946 247 F CB 1.256 40.135 39.000 -0.202 0.000 1.336 247 F HN 0.108 nan 8.300 nan 0.000 0.457 248 A N 1.274 124.221 122.820 0.212 0.000 2.475 248 A HA 0.844 5.165 4.320 0.001 0.000 0.301 248 A C -1.947 175.880 177.584 0.405 0.000 1.059 248 A CA -0.892 51.372 52.037 0.378 0.000 0.710 248 A CB 1.816 21.127 19.000 0.519 0.000 1.288 248 A HN 1.035 nan 8.150 nan 0.000 0.408 249 V N 1.747 121.870 119.914 0.349 0.000 2.588 249 V HA 0.553 4.674 4.120 0.001 0.000 0.304 249 V C 0.677 176.895 176.094 0.207 0.000 1.042 249 V CA -0.383 62.100 62.300 0.304 0.000 0.877 249 V CB 1.645 33.700 31.823 0.387 0.000 0.996 249 V HN 1.203 nan 8.190 nan 0.000 0.425 250 S N 3.943 119.738 115.700 0.159 0.000 2.573 250 S HA 0.157 4.627 4.470 0.001 0.000 0.277 250 S C 0.948 175.601 174.600 0.087 0.000 1.346 250 S CA -0.237 58.033 58.200 0.117 0.000 1.034 250 S CB 0.725 63.980 63.200 0.090 0.000 0.879 250 S HN 0.695 nan 8.310 nan 0.000 0.528 251 L N 1.891 123.149 121.223 0.058 0.000 2.131 251 L HA -0.100 4.241 4.340 0.001 0.000 0.210 251 L C 2.705 179.565 176.870 -0.016 0.000 1.092 251 L CA 2.366 57.197 54.840 -0.015 0.000 0.759 251 L CB -1.225 40.779 42.059 -0.091 0.000 0.903 251 L HN 1.017 nan 8.230 nan 0.000 0.435 252 Q N -1.346 118.459 119.800 0.009 0.000 2.124 252 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 252 Q C 1.821 177.827 176.000 0.009 0.000 0.977 252 Q CA 2.444 58.252 55.803 0.009 0.000 0.850 252 Q CB -1.155 27.595 28.738 0.021 0.000 0.901 252 Q HN 0.305 nan 8.270 nan 0.000 0.429 253 V N 0.235 120.162 119.914 0.022 0.000 2.343 253 V HA -0.199 3.922 4.120 0.001 0.000 0.247 253 V C 2.180 178.274 176.094 0.001 0.000 1.051 253 V CA 1.476 63.781 62.300 0.009 0.000 1.036 253 V CB -0.508 31.328 31.823 0.023 0.000 0.654 253 V HN 0.316 nan 8.190 nan 0.000 0.451 254 I N -0.521 120.068 120.570 0.032 0.000 2.286 254 I HA -0.188 3.982 4.170 0.001 0.000 0.248 254 I C 2.116 178.239 176.117 0.010 0.000 1.115 254 I CA 1.561 62.889 61.300 0.047 0.000 1.392 254 I CB -0.365 37.684 38.000 0.082 0.000 1.065 254 I HN 0.192 nan 8.210 nan 0.000 0.418 255 L N -1.034 120.183 121.223 -0.009 0.000 2.072 255 L HA -0.151 4.190 4.340 0.001 0.000 0.205 255 L C 2.436 179.296 176.870 -0.017 0.000 1.079 255 L CA 1.068 55.897 54.840 -0.019 0.000 0.752 255 L CB -0.677 41.368 42.059 -0.022 0.000 0.906 255 L HN 0.084 nan 8.230 nan 0.000 0.436 256 S N -0.199 115.492 115.700 -0.015 0.000 2.442 256 S HA -0.069 4.401 4.470 0.001 0.000 0.236 256 S C 0.835 175.416 174.600 -0.031 0.000 1.007 256 S CA 0.868 59.057 58.200 -0.019 0.000 0.965 256 S CB -0.225 62.965 63.200 -0.017 0.000 0.773 256 S HN 0.406 nan 8.310 nan 0.000 0.504 257 N N 1.436 120.111 118.700 -0.042 0.000 2.990 257 N HA 0.181 4.922 4.740 0.001 0.000 0.288 257 N C -2.311 173.173 175.510 -0.044 0.000 1.624 257 N CA -1.125 51.888 53.050 -0.062 0.000 0.961 257 N CB 1.220 39.637 38.487 -0.116 0.000 1.259 257 N HN 0.266 nan 8.380 nan 0.000 0.489 258 P HA -0.117 nan 4.420 nan 0.000 0.223 258 P C 0.563 177.860 177.300 -0.005 0.000 1.144 258 P CA 1.116 64.209 63.100 -0.012 0.000 0.783 258 P CB 0.462 32.153 31.700 -0.015 0.000 0.771 259 K N -0.631 119.758 120.400 -0.019 0.000 2.374 259 K HA 0.288 4.608 4.320 0.001 0.000 0.196 259 K C 0.874 177.461 176.600 -0.021 0.000 1.023 259 K CA -0.191 56.089 56.287 -0.013 0.000 1.103 259 K CB 0.417 32.905 32.500 -0.019 0.000 0.848 259 K HN 0.002 nan 8.250 nan 0.000 0.528 260 A N 2.253 125.043 122.820 -0.050 0.000 2.350 260 A HA 0.376 4.697 4.320 0.001 0.000 0.293 260 A C 0.157 177.778 177.584 0.062 0.000 1.231 260 A CA -0.426 51.548 52.037 -0.106 0.000 0.883 260 A CB -0.233 18.581 19.000 -0.310 0.000 1.133 260 A HN 0.088 nan 8.150 nan 0.000 0.533 261 V N -0.147 119.826 119.914 0.098 0.000 3.167 261 V HA 0.805 4.926 4.120 0.001 0.000 0.310 261 V C -0.585 175.548 176.094 0.065 0.000 1.207 261 V CA -1.360 61.023 62.300 0.139 0.000 1.059 261 V CB 1.243 33.136 31.823 0.116 0.000 1.079 261 V HN 0.540 nan 8.190 nan 0.000 0.446 262 F N 0.870 120.878 119.950 0.097 0.000 2.412 262 F HA 0.679 5.206 4.527 0.001 0.000 0.348 262 F C 0.495 176.306 175.800 0.018 0.000 1.102 262 F CA -0.013 57.992 58.000 0.008 0.000 1.196 262 F CB 1.129 40.030 39.000 -0.166 0.000 1.144 262 F HN 0.362 nan 8.300 nan 0.000 0.541 263 K N 2.116 122.631 120.400 0.192 0.000 2.293 263 K HA 0.281 4.602 4.320 0.001 0.000 0.267 263 K C 0.599 177.247 176.600 0.079 0.000 1.010 263 K CA -0.605 55.747 56.287 0.108 0.000 0.875 263 K CB 1.272 33.816 32.500 0.073 0.000 1.106 263 K HN 0.404 nan 8.250 nan 0.000 0.450 264 R N 2.520 123.052 120.500 0.054 0.000 2.148 264 R HA 0.033 4.374 4.340 0.001 0.000 0.223 264 R C 0.806 177.116 176.300 0.016 0.000 1.088 264 R CA 1.517 57.631 56.100 0.023 0.000 0.985 264 R CB 0.145 30.451 30.300 0.010 0.000 0.880 264 R HN 0.481 nan 8.270 nan 0.000 0.451 265 R N 0.211 120.724 120.500 0.022 0.000 2.355 265 R HA 0.005 4.346 4.340 0.001 0.000 0.219 265 R C 0.519 176.828 176.300 0.015 0.000 1.107 265 R CA 0.723 56.833 56.100 0.016 0.000 1.021 265 R CB -0.427 29.884 30.300 0.018 0.000 0.852 265 R HN 0.227 nan 8.270 nan 0.000 0.475 266 G N 0.643 109.456 108.800 0.021 0.000 2.369 266 G HA2 -0.072 3.888 3.960 0.001 0.000 0.287 266 G HA3 -0.072 3.888 3.960 0.001 0.000 0.287 266 G C 0.676 175.582 174.900 0.010 0.000 1.009 266 G CA -0.058 45.054 45.100 0.019 0.000 1.393 266 G HN 0.114 nan 8.290 nan 0.000 0.432 267 S N 1.588 117.293 115.700 0.009 0.000 2.399 267 S HA -0.132 4.339 4.470 0.001 0.000 0.231 267 S C 1.508 176.111 174.600 0.005 0.000 1.022 267 S CA 1.082 59.285 58.200 0.005 0.000 0.983 267 S CB -0.073 63.130 63.200 0.005 0.000 0.803 267 S HN 0.641 nan 8.310 nan 0.000 0.480 268 Q N 2.327 122.132 119.800 0.009 0.000 2.314 268 Q HA 0.394 4.735 4.340 0.001 0.000 0.257 268 Q C -2.708 173.297 176.000 0.008 0.000 0.975 268 Q CA -2.515 53.295 55.803 0.012 0.000 0.933 268 Q CB 0.875 29.623 28.738 0.016 0.000 1.195 268 Q HN 0.189 nan 8.270 nan 0.000 0.426 269 P HA 0.168 nan 4.420 nan 0.000 0.270 269 P C 0.136 177.431 177.300 -0.008 0.000 1.223 269 P CA 0.707 63.800 63.100 -0.011 0.000 0.785 269 P CB 0.629 32.319 31.700 -0.017 0.000 0.923 270 G N 1.256 110.037 108.800 -0.032 0.000 2.187 270 G HA2 -0.272 3.689 3.960 0.001 0.000 0.261 270 G HA3 -0.272 3.689 3.960 0.001 0.000 0.261 270 G C 0.610 175.506 174.900 -0.006 0.000 1.000 270 G CA 0.145 45.225 45.100 -0.033 0.000 0.718 270 G HN 0.415 nan 8.290 nan 0.000 0.519 271 M N -0.527 119.077 119.600 0.007 0.000 2.333 271 M HA 0.189 4.669 4.480 0.001 0.000 0.257 271 M C 2.165 178.497 176.300 0.053 0.000 1.078 271 M CA 0.181 55.496 55.300 0.024 0.000 1.005 271 M CB -0.363 32.253 32.600 0.027 0.000 1.444 271 M HN 0.415 nan 8.290 nan 0.000 0.496 272 Q N 1.057 120.893 119.800 0.061 0.000 2.014 272 Q HA -0.237 4.104 4.340 0.001 0.000 0.207 272 Q C 1.639 177.777 176.000 0.231 0.000 0.993 272 Q CA 2.066 57.955 55.803 0.144 0.000 0.850 272 Q CB -0.149 28.633 28.738 0.074 0.000 0.916 272 Q HN 0.503 nan 8.270 nan 0.000 0.417 273 E N 0.400 120.702 120.200 0.170 0.000 2.038 273 E HA -0.177 4.173 4.350 0.001 0.000 0.195 273 E C 2.043 178.670 176.600 0.045 0.000 1.000 273 E CA 1.447 57.953 56.400 0.178 0.000 0.803 273 E CB -0.369 29.400 29.700 0.116 0.000 0.750 273 E HN 0.121 nan 8.360 nan 0.000 0.448 274 S N 0.096 115.810 115.700 0.023 0.000 2.368 274 S HA -0.190 4.281 4.470 0.001 0.000 0.225 274 S C 1.396 176.021 174.600 0.041 0.000 1.030 274 S CA 1.513 59.741 58.200 0.047 0.000 0.999 274 S CB -0.356 62.877 63.200 0.055 0.000 0.844 274 S HN 0.178 nan 8.310 nan 0.000 0.459 275 D N 0.172 120.602 120.400 0.051 0.000 2.144 275 D HA -0.059 4.582 4.640 0.001 0.000 0.199 275 D C 1.491 177.778 176.300 -0.022 0.000 0.984 275 D CA 0.803 54.821 54.000 0.031 0.000 0.834 275 D CB -0.441 40.391 40.800 0.052 0.000 0.955 275 D HN 0.474 nan 8.370 nan 0.000 0.465 276 F N 1.286 121.123 119.950 -0.189 0.000 2.031 276 F HA -0.101 4.427 4.527 0.001 0.000 0.295 276 F C 2.159 177.744 175.800 -0.360 0.000 1.133 276 F CA 1.203 58.997 58.000 -0.343 0.000 1.188 276 F CB -0.536 38.124 39.000 -0.567 0.000 0.974 276 F HN -0.141 nan 8.300 nan 0.000 0.473 277 L N 0.386 121.339 121.223 -0.449 0.000 2.127 277 L HA -0.265 4.076 4.340 0.001 0.000 0.211 277 L C 2.538 178.923 176.870 -0.808 0.000 1.089 277 L CA 1.715 56.060 54.840 -0.825 0.000 0.757 277 L CB -0.753 40.564 42.059 -1.236 0.000 0.899 277 L HN 0.214 nan 8.230 nan 0.000 0.434 278 K N 0.792 120.920 120.400 -0.453 0.000 2.063 278 K HA -0.229 4.091 4.320 0.001 0.000 0.208 278 K C 1.686 178.204 176.600 -0.137 0.000 1.048 278 K CA 1.709 57.944 56.287 -0.085 0.000 0.928 278 K CB 0.017 32.554 32.500 0.063 0.000 0.713 278 K HN 0.488 nan 8.250 nan 0.000 0.442 279 Q N -0.482 119.177 119.800 -0.235 0.000 2.228 279 Q HA 0.092 4.433 4.340 0.001 0.000 0.211 279 Q C 0.797 176.623 176.000 -0.291 0.000 0.890 279 Q CA 0.113 55.787 55.803 -0.214 0.000 0.953 279 Q CB 0.448 29.068 28.738 -0.197 0.000 1.053 279 Q HN 0.242 nan 8.270 nan 0.000 0.471 280 I N -1.225 119.139 120.570 -0.344 0.000 4.770 280 I HA 0.186 4.357 4.170 0.001 0.000 0.327 280 I C 0.010 176.002 176.117 -0.210 0.000 1.271 280 I CA 0.575 61.673 61.300 -0.337 0.000 1.320 280 I CB 2.062 39.735 38.000 -0.545 0.000 1.319 280 I HN 0.227 nan 8.210 nan 0.000 0.462 281 T N -1.485 112.950 114.554 -0.198 0.000 2.661 281 T HA 0.527 4.878 4.350 0.001 0.000 0.305 281 T C -1.164 173.601 174.700 0.109 0.000 1.441 281 T CA 0.192 62.257 62.100 -0.059 0.000 0.999 281 T CB 0.962 69.790 68.868 -0.067 0.000 1.650 281 T HN 0.105 nan 8.240 nan 0.000 0.489 282 T N -0.745 113.939 114.554 0.217 0.000 2.916 282 T HA 0.592 4.943 4.350 0.001 0.000 0.292 282 T C 1.316 176.233 174.700 0.361 0.000 1.064 282 T CA -0.318 61.981 62.100 0.330 0.000 1.011 282 T CB 1.118 70.073 68.868 0.144 0.000 1.152 282 T HN 0.335 nan 8.240 nan 0.000 0.510 283 V N 1.166 121.192 119.914 0.186 0.000 2.392 283 V HA -0.123 3.998 4.120 0.001 0.000 0.249 283 V C 2.521 178.650 176.094 0.058 0.000 1.059 283 V CA 2.013 64.354 62.300 0.069 0.000 1.051 283 V CB -1.107 30.627 31.823 -0.148 0.000 0.658 283 V HN 0.898 nan 8.190 nan 0.000 0.455 284 E N 0.126 120.350 120.200 0.040 0.000 2.268 284 E HA -0.161 4.189 4.350 0.001 0.000 0.195 284 E C 2.063 178.689 176.600 0.044 0.000 0.995 284 E CA 0.887 57.300 56.400 0.022 0.000 0.836 284 E CB -0.203 29.505 29.700 0.014 0.000 0.763 284 E HN 0.683 nan 8.360 nan 0.000 0.491 285 E N -0.014 120.233 120.200 0.079 0.000 2.442 285 E HA 0.064 4.414 4.350 0.001 0.000 0.195 285 E C -0.006 176.651 176.600 0.094 0.000 1.030 285 E CA -0.196 56.251 56.400 0.078 0.000 0.869 285 E CB 0.186 29.932 29.700 0.077 0.000 0.857 285 E HN 0.217 nan 8.360 nan 0.000 0.505 286 L N 2.208 123.506 121.223 0.126 0.000 2.525 286 L HA -0.005 4.335 4.340 0.001 0.000 0.278 286 L C 0.143 177.072 176.870 0.099 0.000 1.218 286 L CA 0.617 55.541 54.840 0.140 0.000 0.878 286 L CB 0.199 42.369 42.059 0.186 0.000 1.127 286 L HN -0.010 nan 8.230 nan 0.000 0.492 287 E N 5.072 125.342 120.200 0.115 0.000 2.035 287 E HA 0.224 4.575 4.350 0.001 0.000 0.271 287 E C -2.249 174.426 176.600 0.125 0.000 0.953 287 E CA -1.846 54.618 56.400 0.106 0.000 0.777 287 E CB 0.804 30.573 29.700 0.116 0.000 1.104 287 E HN 0.329 nan 8.360 nan 0.000 0.408 288 P HA 0.018 nan 4.420 nan 0.000 0.271 288 P C -0.631 176.744 177.300 0.124 0.000 1.220 288 P CA -0.085 63.074 63.100 0.099 0.000 0.768 288 P CB 1.072 32.798 31.700 0.043 0.000 0.848 289 K N 1.852 122.366 120.400 0.189 0.000 2.312 289 K HA 0.605 4.925 4.320 0.001 0.000 0.236 289 K C 0.129 176.800 176.600 0.119 0.000 1.079 289 K CA -0.969 55.419 56.287 0.169 0.000 0.900 289 K CB 0.584 33.247 32.500 0.272 0.000 1.297 289 K HN 0.465 nan 8.250 nan 0.000 0.498 290 A N 1.754 124.596 122.820 0.036 0.000 2.667 290 A HA -0.208 4.112 4.320 0.001 0.000 0.298 290 A C 0.187 177.761 177.584 -0.017 0.000 1.483 290 A CA 0.995 53.020 52.037 -0.019 0.000 0.738 290 A CB -2.127 16.870 19.000 -0.006 0.000 1.067 290 A HN 0.786 nan 8.150 nan 0.000 0.451 291 N N -0.079 118.612 118.700 -0.014 0.000 2.708 291 N HA -0.200 4.540 4.740 0.001 0.000 0.255 291 N C 0.033 175.535 175.510 -0.012 0.000 1.046 291 N CA 1.263 54.302 53.050 -0.018 0.000 0.715 291 N CB -1.186 37.281 38.487 -0.033 0.000 0.895 291 N HN 1.187 nan 8.380 nan 0.000 0.545 292 N N -1.355 117.348 118.700 0.004 0.000 2.740 292 N HA -0.197 4.544 4.740 0.001 0.000 0.248 292 N C 0.018 175.529 175.510 0.002 0.000 1.062 292 N CA 1.276 54.328 53.050 0.004 0.000 0.704 292 N CB -2.090 36.391 38.487 -0.011 0.000 0.968 292 N HN 0.717 nan 8.380 nan 0.000 0.547 293 C N -1.729 117.586 119.300 0.026 0.000 4.300 293 C HA -0.162 4.299 4.460 0.001 0.000 0.304 293 C C 1.624 176.597 174.990 -0.028 0.000 1.367 293 C CA 1.227 60.265 59.018 0.033 0.000 2.032 293 C CB -2.758 25.015 27.740 0.055 0.000 1.285 293 C HN 0.756 nan 8.230 nan 0.000 0.737 294 T N -4.526 109.991 114.554 -0.060 0.000 3.043 294 T HA 0.267 4.618 4.350 0.001 0.000 0.272 294 T C 0.056 174.664 174.700 -0.153 0.000 0.990 294 T CA 0.022 62.053 62.100 -0.115 0.000 0.897 294 T CB 0.543 69.359 68.868 -0.086 0.000 1.111 294 T HN 0.655 nan 8.240 nan 0.000 0.529 295 K N 0.998 121.319 120.400 -0.133 0.000 2.371 295 K HA 0.674 4.995 4.320 0.001 0.000 0.251 295 K C -1.485 174.995 176.600 -0.201 0.000 0.934 295 K CA -0.847 55.347 56.287 -0.156 0.000 0.798 295 K CB 3.103 35.533 32.500 -0.116 0.000 1.204 295 K HN -0.084 nan 8.250 nan 0.000 0.427 296 V N 5.008 124.759 119.914 -0.271 0.000 2.333 296 V HA 0.186 4.306 4.120 0.001 0.000 0.274 296 V C 0.492 176.184 176.094 -0.670 0.000 1.028 296 V CA -0.226 61.816 62.300 -0.430 0.000 0.851 296 V CB 0.748 32.301 31.823 -0.450 0.000 1.000 296 V HN 0.696 nan 8.190 nan 0.000 0.456 297 L N 5.266 126.081 121.223 -0.680 0.000 2.766 297 L HA 0.438 4.779 4.340 0.001 0.000 0.242 297 L C 0.134 176.521 176.870 -0.805 0.000 1.136 297 L CA 0.347 54.773 54.840 -0.691 0.000 0.933 297 L CB 1.159 42.944 42.059 -0.456 0.000 1.241 297 L HN 0.483 nan 8.230 nan 0.000 0.522 298 V N -0.465 118.895 119.914 -0.924 0.000 2.925 298 V HA 0.563 4.684 4.120 0.001 0.000 0.311 298 V C -1.808 173.959 176.094 -0.544 0.000 1.104 298 V CA -0.325 61.611 62.300 -0.607 0.000 0.954 298 V CB 2.810 34.374 31.823 -0.432 0.000 1.022 298 V HN 0.150 nan 8.190 nan 0.000 0.427 299 W N 3.660 124.801 121.300 -0.265 0.000 3.127 299 W HA 0.491 5.152 4.660 0.001 0.000 0.330 299 W C -0.833 175.582 176.519 -0.173 0.000 1.187 299 W CA -0.733 56.534 57.345 -0.130 0.000 1.198 299 W CB 1.674 31.103 29.460 -0.051 0.000 1.408 299 W HN 0.573 nan 8.180 nan 0.000 0.529 300 H N 2.007 121.219 119.070 0.235 0.000 2.580 300 H HA 0.346 4.902 4.556 0.001 0.000 0.322 300 H C 0.054 175.459 175.328 0.128 0.000 1.082 300 H CA 0.755 56.889 56.048 0.143 0.000 1.383 300 H CB 1.557 31.386 29.762 0.110 0.000 1.450 300 H HN 0.230 nan 8.280 nan 0.000 0.505 301 T N 2.535 117.213 114.554 0.208 0.000 2.952 301 T HA 0.605 4.955 4.350 0.001 0.000 0.305 301 T C -0.252 174.507 174.700 0.098 0.000 1.064 301 T CA -1.248 60.921 62.100 0.114 0.000 1.008 301 T CB 2.335 71.229 68.868 0.044 0.000 1.078 301 T HN 0.390 nan 8.240 nan 0.000 0.459 302 R N 1.291 121.830 120.500 0.065 0.000 2.673 302 R HA 0.623 4.964 4.340 0.001 0.000 0.281 302 R C -0.731 175.583 176.300 0.023 0.000 0.991 302 R CA -0.720 55.409 56.100 0.049 0.000 0.896 302 R CB 2.149 32.479 30.300 0.049 0.000 1.201 302 R HN 0.782 nan 8.270 nan 0.000 0.457 303 T N 2.280 116.841 114.554 0.011 0.000 2.889 303 T HA 0.181 4.532 4.350 0.001 0.000 0.291 303 T C 0.282 174.983 174.700 0.002 0.000 0.995 303 T CA -0.444 61.655 62.100 -0.002 0.000 1.092 303 T CB 0.948 69.806 68.868 -0.017 0.000 0.954 303 T HN 0.283 nan 8.240 nan 0.000 0.506 304 E N 1.591 121.792 120.200 0.000 0.000 2.425 304 E HA 0.062 4.412 4.350 0.001 0.000 0.258 304 E C 0.303 176.904 176.600 0.001 0.000 1.151 304 E CA -0.282 56.120 56.400 0.003 0.000 0.958 304 E CB 0.621 30.321 29.700 0.001 0.000 0.968 304 E HN 0.400 nan 8.360 nan 0.000 0.451 305 K N 1.237 121.640 120.400 0.005 0.000 2.451 305 K HA 0.024 4.345 4.320 0.001 0.000 0.280 305 K C -0.729 175.870 176.600 -0.001 0.000 1.020 305 K CA -0.315 55.975 56.287 0.005 0.000 1.008 305 K CB 0.479 32.984 32.500 0.008 0.000 0.917 305 K HN 0.194 nan 8.250 nan 0.000 0.478 306 V N 4.272 124.183 119.914 -0.005 0.000 2.585 306 V HA -0.068 4.053 4.120 0.001 0.000 0.296 306 V C 0.425 176.515 176.094 -0.006 0.000 1.035 306 V CA -0.346 61.949 62.300 -0.009 0.000 1.084 306 V CB 0.632 32.446 31.823 -0.015 0.000 0.953 306 V HN 0.792 nan 8.190 nan 0.000 0.483 307 N N 4.767 123.464 118.700 -0.005 0.000 2.430 307 N HA 0.289 5.029 4.740 0.001 0.000 0.265 307 N C -0.140 175.367 175.510 -0.004 0.000 1.100 307 N CA -0.082 52.966 53.050 -0.003 0.000 0.961 307 N CB 0.610 39.096 38.487 -0.001 0.000 1.075 307 N HN 0.649 nan 8.380 nan 0.000 0.478 308 L N 2.804 124.024 121.223 -0.004 0.000 3.202 308 L HA 0.370 4.710 4.340 0.001 0.000 0.278 308 L C 1.353 178.222 176.870 -0.002 0.000 1.268 308 L CA -0.268 54.568 54.840 -0.006 0.000 1.034 308 L CB 0.197 42.250 42.059 -0.010 0.000 1.407 308 L HN 0.630 nan 8.230 nan 0.000 0.581 309 A N -0.146 122.676 122.820 0.003 0.000 2.259 309 A HA -0.087 4.234 4.320 0.001 0.000 0.212 309 A C 1.406 178.998 177.584 0.014 0.000 1.178 309 A CA 1.282 53.323 52.037 0.007 0.000 0.734 309 A CB -0.505 18.500 19.000 0.008 0.000 0.774 309 A HN 0.633 nan 8.150 nan 0.000 0.481 310 N N -1.165 117.543 118.700 0.013 0.000 2.159 310 N HA 0.068 4.808 4.740 0.001 0.000 0.217 310 N C -0.283 175.238 175.510 0.019 0.000 1.223 310 N CA -0.230 52.833 53.050 0.022 0.000 0.896 310 N CB 0.465 38.965 38.487 0.022 0.000 1.064 310 N HN 0.319 nan 8.380 nan 0.000 0.518 311 E N 2.968 123.170 120.200 0.003 0.000 2.328 311 E HA 0.104 4.455 4.350 0.001 0.000 0.265 311 E C -2.372 174.217 176.600 -0.019 0.000 1.057 311 E CA -1.608 54.783 56.400 -0.016 0.000 0.916 311 E CB 0.342 30.027 29.700 -0.023 0.000 0.993 311 E HN 0.003 nan 8.360 nan 0.000 0.446 312 P HA -0.081 nan 4.420 nan 0.000 0.260 312 P C 0.012 177.276 177.300 -0.060 0.000 1.172 312 P CA 0.262 63.318 63.100 -0.074 0.000 0.760 312 P CB 0.758 32.234 31.700 -0.373 0.000 0.773 313 K N 3.153 123.568 120.400 0.024 0.000 1.992 313 K HA -0.119 4.201 4.320 0.001 0.000 0.210 313 K C 0.916 177.461 176.600 -0.091 0.000 1.036 313 K CA 1.131 57.375 56.287 -0.071 0.000 0.946 313 K CB -0.421 32.002 32.500 -0.129 0.000 0.742 313 K HN 0.254 nan 8.250 nan 0.000 0.442 314 Y N 1.622 121.946 120.300 0.041 0.000 2.540 314 Y HA -0.111 4.439 4.550 -0.000 0.000 0.240 314 Y C 1.531 177.457 175.900 0.043 0.000 1.003 314 Y CA 1.089 59.222 58.100 0.055 0.000 1.018 314 Y CB -1.492 37.023 38.460 0.092 0.000 1.043 314 Y HN 0.333 nan 8.280 nan 0.000 0.471 315 H N 1.523 120.723 119.070 0.217 0.000 3.044 315 H HA 0.161 4.718 4.556 0.000 0.000 0.356 315 H C -0.646 174.724 175.328 0.070 0.000 1.134 315 H CA 0.577 56.686 56.048 0.103 0.000 1.387 315 H CB 0.157 29.959 29.762 0.066 0.000 1.325 315 H HN 0.429 nan 8.280 nan 0.000 0.609 316 L N 0.154 121.288 121.223 -0.148 0.000 2.656 316 L HA 0.211 4.552 4.340 0.001 0.000 0.252 316 L C -0.145 176.689 176.870 -0.060 0.000 1.129 316 L CA -1.057 53.662 54.840 -0.202 0.000 0.962 316 L CB 1.561 43.558 42.059 -0.103 0.000 1.565 316 L HN 0.608 nan 8.230 nan 0.000 0.389 317 D N 0.064 120.435 120.400 -0.048 0.000 2.302 317 D HA 0.111 4.752 4.640 0.001 0.000 0.248 317 D C 0.854 177.156 176.300 0.004 0.000 1.094 317 D CA 0.236 54.233 54.000 -0.006 0.000 0.897 317 D CB 2.092 42.885 40.800 -0.012 0.000 1.200 317 D HN 0.681 nan 8.370 nan 0.000 0.429 318 T N -0.041 114.523 114.554 0.016 0.000 2.951 318 T HA -0.003 4.348 4.350 0.001 0.000 0.268 318 T C 0.996 175.700 174.700 0.008 0.000 1.073 318 T CA 0.408 62.517 62.100 0.015 0.000 1.134 318 T CB -0.006 68.874 68.868 0.019 0.000 0.884 318 T HN 0.110 nan 8.240 nan 0.000 0.479 319 V N 1.621 121.539 119.914 0.005 0.000 2.532 319 V HA 0.406 4.527 4.120 0.001 0.000 0.295 319 V C 0.111 176.204 176.094 -0.002 0.000 1.041 319 V CA -1.381 60.921 62.300 0.003 0.000 0.926 319 V CB 1.681 33.507 31.823 0.004 0.000 0.992 319 V HN 0.327 nan 8.190 nan 0.000 0.457 320 K N 3.330 123.729 120.400 -0.002 0.000 2.297 320 K HA 0.531 4.852 4.320 0.001 0.000 0.286 320 K C -1.350 175.248 176.600 -0.004 0.000 1.053 320 K CA -0.376 55.908 56.287 -0.005 0.000 0.940 320 K CB 0.506 33.004 32.500 -0.004 0.000 1.019 320 K HN 0.510 nan 8.250 nan 0.000 0.475 321 I N 3.614 124.180 120.570 -0.006 0.000 2.418 321 I HA 0.141 4.312 4.170 0.001 0.000 0.287 321 I C -0.288 175.826 176.117 -0.005 0.000 1.008 321 I CA -0.418 60.879 61.300 -0.004 0.000 1.104 321 I CB 1.832 39.829 38.000 -0.005 0.000 1.264 321 I HN 0.592 nan 8.210 nan 0.000 0.438 322 E N 6.140 126.339 120.200 -0.001 0.000 2.200 322 E HA 0.585 4.935 4.350 0.001 0.000 0.283 322 E C -1.247 175.352 176.600 -0.001 0.000 1.015 322 E CA -0.396 56.004 56.400 -0.001 0.000 0.819 322 E CB 1.113 30.817 29.700 0.008 0.000 1.081 322 E HN 0.423 nan 8.360 nan 0.000 0.397 323 V N 0.000 119.908 119.914 -0.010 0.000 2.409 323 V HA 0.000 4.121 4.120 0.001 0.000 0.244 323 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 323 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556