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 2fic_1_A DATA FIRST_RESID 52 DATA SEQUENCE EQFEQCVQNF NKQLTEGTRL QKDLRTYLAS VKAMHEASKK LNECLQEVYE DATA SEQUENCE PDWPGRDEAN KIAENNDLLW MDYHQKLVDQ ALLTMDTYLG QFPDIKSRIA DATA SEQUENCE KRGRKLVDYD SARHHYESLQ TXXXXXXXKI AKAEEELIKA QKVFEEMNVD DATA SEQUENCE LQEELPSLWN SRVGFYVNTF QSIAGLEENF HKEMSKLNQN LNDVLVGL 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.626 176.600 0.044 0.000 1.382 52 E CA 0.000 56.428 56.400 0.047 0.000 0.976 52 E CB 0.000 29.743 29.700 0.072 0.000 0.812 53 Q N 0.216 120.053 119.800 0.063 0.000 2.049 53 Q HA -0.063 4.286 4.340 0.014 0.000 0.198 53 Q C 1.773 177.806 176.000 0.056 0.000 0.971 53 Q CA 1.448 57.279 55.803 0.048 0.000 0.833 53 Q CB -0.064 28.712 28.738 0.064 0.000 0.896 53 Q HN 0.553 nan 8.270 nan 0.000 0.434 54 F N 1.393 121.328 119.950 -0.025 0.000 2.234 54 F HA -0.135 4.401 4.527 0.014 0.000 0.299 54 F C 2.106 177.884 175.800 -0.037 0.000 1.087 54 F CA 1.688 59.668 58.000 -0.033 0.000 1.340 54 F CB 0.073 39.063 39.000 -0.016 0.000 1.031 54 F HN 0.152 nan 8.300 nan 0.000 0.500 55 E N 0.105 120.331 120.200 0.042 0.000 2.106 55 E HA -0.257 4.101 4.350 0.014 0.000 0.192 55 E C 2.098 178.623 176.600 -0.126 0.000 0.984 55 E CA 1.271 57.648 56.400 -0.038 0.000 0.806 55 E CB -0.331 29.390 29.700 0.036 0.000 0.750 55 E HN 0.410 nan 8.360 nan 0.000 0.458 56 Q N -0.299 119.429 119.800 -0.120 0.000 2.167 56 Q HA -0.076 4.273 4.340 0.014 0.000 0.202 56 Q C 1.943 177.784 176.000 -0.265 0.000 0.970 56 Q CA 1.781 57.489 55.803 -0.160 0.000 0.855 56 Q CB -0.694 27.970 28.738 -0.123 0.000 0.911 56 Q HN 0.433 nan 8.270 nan 0.000 0.438 57 C N -1.367 117.741 119.300 -0.319 0.000 2.440 57 C HA -0.037 4.432 4.460 0.014 0.000 0.278 57 C C 2.520 177.281 174.990 -0.381 0.000 1.295 57 C CA 0.736 59.515 59.018 -0.398 0.000 1.738 57 C CB -0.829 26.640 27.740 -0.452 0.000 1.987 57 C HN 0.389 nan 8.230 nan 0.000 0.492 58 V N 0.564 120.219 119.914 -0.433 0.000 2.427 58 V HA -0.208 3.921 4.120 0.014 0.000 0.248 58 V C 2.594 178.645 176.094 -0.072 0.000 1.051 58 V CA 1.663 63.798 62.300 -0.275 0.000 1.048 58 V CB -0.681 30.968 31.823 -0.290 0.000 0.666 58 V HN 0.573 nan 8.190 nan 0.000 0.456 59 Q N 0.026 119.753 119.800 -0.122 0.000 2.050 59 Q HA -0.207 4.141 4.340 0.014 0.000 0.202 59 Q C 2.177 178.109 176.000 -0.114 0.000 0.980 59 Q CA 1.530 57.282 55.803 -0.084 0.000 0.840 59 Q CB -0.557 28.120 28.738 -0.100 0.000 0.898 59 Q HN 0.619 nan 8.270 nan 0.000 0.424 60 N N 0.659 119.189 118.700 -0.283 0.000 2.104 60 N HA -0.151 4.597 4.740 0.014 0.000 0.190 60 N C 1.494 176.946 175.510 -0.096 0.000 1.024 60 N CA 0.934 53.662 53.050 -0.536 0.000 0.853 60 N CB -0.577 37.142 38.487 -1.280 0.000 1.008 60 N HN 0.213 nan 8.380 nan 0.000 0.424 61 F N 1.720 121.601 119.950 -0.114 0.000 2.102 61 F HA -0.087 4.448 4.527 0.014 0.000 0.298 61 F C 1.828 177.716 175.800 0.147 0.000 1.105 61 F CA 1.368 59.420 58.000 0.088 0.000 1.239 61 F CB -0.462 38.535 39.000 -0.005 0.000 0.991 61 F HN 0.049 nan 8.300 nan 0.000 0.474 62 N N 0.250 119.036 118.700 0.143 0.000 2.069 62 N HA -0.259 4.489 4.740 0.014 0.000 0.191 62 N C 1.898 177.393 175.510 -0.026 0.000 1.031 62 N CA 1.477 54.549 53.050 0.036 0.000 0.852 62 N CB -0.291 38.251 38.487 0.092 0.000 1.018 62 N HN 0.289 nan 8.380 nan 0.000 0.423 63 K N 1.475 121.895 120.400 0.032 0.000 2.026 63 K HA -0.225 4.103 4.320 0.014 0.000 0.208 63 K C 2.182 178.845 176.600 0.105 0.000 1.048 63 K CA 1.290 57.621 56.287 0.074 0.000 0.929 63 K CB -0.036 32.539 32.500 0.124 0.000 0.713 63 K HN 0.163 nan 8.250 nan 0.000 0.439 64 Q N 0.334 120.256 119.800 0.203 0.000 2.135 64 Q HA -0.197 4.151 4.340 0.014 0.000 0.204 64 Q C 2.121 178.060 176.000 -0.103 0.000 0.981 64 Q CA 1.509 57.444 55.803 0.218 0.000 0.856 64 Q CB -0.068 28.950 28.738 0.467 0.000 0.902 64 Q HN 0.346 nan 8.270 nan 0.000 0.425 65 L N 0.051 121.075 121.223 -0.332 0.000 2.072 65 L HA -0.093 4.256 4.340 0.014 0.000 0.205 65 L C 2.094 178.781 176.870 -0.305 0.000 1.079 65 L CA 2.015 56.490 54.840 -0.607 0.000 0.752 65 L CB -0.838 40.878 42.059 -0.571 0.000 0.906 65 L HN 0.114 nan 8.230 nan 0.000 0.436 66 T N -0.290 114.176 114.554 -0.146 0.000 2.708 66 T HA -0.190 4.168 4.350 0.014 0.000 0.266 66 T C 1.691 176.382 174.700 -0.016 0.000 1.037 66 T CA 1.888 63.951 62.100 -0.063 0.000 1.146 66 T CB -0.201 68.655 68.868 -0.020 0.000 0.865 66 T HN 0.458 nan 8.240 nan 0.000 0.435 67 E N 0.389 120.608 120.200 0.032 0.000 2.051 67 E HA -0.073 4.286 4.350 0.014 0.000 0.192 67 E C 2.566 179.275 176.600 0.183 0.000 0.991 67 E CA 0.962 57.437 56.400 0.124 0.000 0.799 67 E CB -0.425 29.369 29.700 0.158 0.000 0.748 67 E HN 0.526 nan 8.360 nan 0.000 0.449 68 G N 0.427 109.302 108.800 0.124 0.000 2.422 68 G HA2 -0.270 3.698 3.960 0.014 0.000 0.218 68 G HA3 -0.270 3.698 3.960 0.014 0.000 0.218 68 G C 1.624 176.525 174.900 0.001 0.000 1.146 68 G CA 1.355 46.517 45.100 0.103 0.000 0.769 68 G HN 0.192 nan 8.290 nan 0.000 0.547 69 T N -0.074 114.437 114.554 -0.073 0.000 2.812 69 T HA -0.026 4.333 4.350 0.014 0.000 0.264 69 T C 2.317 177.015 174.700 -0.004 0.000 1.042 69 T CA 0.935 62.997 62.100 -0.062 0.000 1.140 69 T CB -0.078 68.739 68.868 -0.086 0.000 0.870 69 T HN 0.224 nan 8.240 nan 0.000 0.445 70 R N 0.562 121.077 120.500 0.024 0.000 2.096 70 R HA 0.030 4.378 4.340 0.014 0.000 0.235 70 R C 2.405 178.742 176.300 0.063 0.000 1.127 70 R CA 0.933 57.061 56.100 0.046 0.000 0.968 70 R CB -0.441 29.897 30.300 0.062 0.000 0.861 70 R HN 0.362 nan 8.270 nan 0.000 0.440 71 L N 0.731 122.006 121.223 0.087 0.000 2.056 71 L HA -0.206 4.143 4.340 0.014 0.000 0.207 71 L C 2.599 179.470 176.870 0.002 0.000 1.078 71 L CA 1.556 56.434 54.840 0.064 0.000 0.749 71 L CB -0.350 41.738 42.059 0.049 0.000 0.901 71 L HN 0.381 nan 8.230 nan 0.000 0.433 72 Q N 0.214 120.020 119.800 0.010 0.000 2.061 72 Q HA -0.314 4.034 4.340 0.014 0.000 0.204 72 Q C 2.239 178.236 176.000 -0.004 0.000 0.984 72 Q CA 2.158 57.958 55.803 -0.004 0.000 0.846 72 Q CB -0.050 28.687 28.738 -0.002 0.000 0.902 72 Q HN 0.382 nan 8.270 nan 0.000 0.421 73 K N -0.226 120.178 120.400 0.008 0.000 2.026 73 K HA -0.177 4.151 4.320 0.014 0.000 0.208 73 K C 1.430 178.044 176.600 0.025 0.000 1.048 73 K CA 1.782 58.077 56.287 0.014 0.000 0.929 73 K CB 0.050 32.561 32.500 0.017 0.000 0.713 73 K HN 0.243 nan 8.250 nan 0.000 0.439 74 D N 0.727 121.146 120.400 0.032 0.000 2.144 74 D HA -0.138 4.510 4.640 0.014 0.000 0.200 74 D C 1.800 178.124 176.300 0.041 0.000 0.978 74 D CA 0.569 54.598 54.000 0.049 0.000 0.833 74 D CB -0.099 40.738 40.800 0.062 0.000 0.961 74 D HN 0.120 nan 8.370 nan 0.000 0.470 75 L N 1.072 122.284 121.223 -0.018 0.000 2.056 75 L HA -0.080 4.269 4.340 0.014 0.000 0.207 75 L C 2.160 179.036 176.870 0.011 0.000 1.078 75 L CA 1.576 56.383 54.840 -0.055 0.000 0.749 75 L CB -0.290 41.689 42.059 -0.133 0.000 0.901 75 L HN -0.145 nan 8.230 nan 0.000 0.433 76 R N -1.437 119.065 120.500 0.003 0.000 2.091 76 R HA -0.157 4.192 4.340 0.014 0.000 0.238 76 R C 2.055 178.376 176.300 0.035 0.000 1.136 76 R CA 1.961 58.066 56.100 0.009 0.000 0.959 76 R CB -0.808 29.496 30.300 0.007 0.000 0.856 76 R HN 0.386 nan 8.270 nan 0.000 0.437 77 T N 0.076 114.662 114.554 0.054 0.000 2.788 77 T HA -0.202 4.156 4.350 0.014 0.000 0.268 77 T C 1.420 176.173 174.700 0.088 0.000 1.044 77 T CA 1.353 63.490 62.100 0.062 0.000 1.139 77 T CB -0.347 68.561 68.868 0.067 0.000 0.867 77 T HN 0.328 nan 8.240 nan 0.000 0.454 78 Y N 1.178 121.462 120.300 -0.027 0.000 2.163 78 Y HA -0.066 4.492 4.550 0.014 0.000 0.288 78 Y C 1.967 177.829 175.900 -0.064 0.000 1.136 78 Y CA 0.906 58.988 58.100 -0.029 0.000 1.147 78 Y CB -0.340 38.097 38.460 -0.037 0.000 0.987 78 Y HN 0.021 nan 8.280 nan 0.000 0.509 79 L N 0.317 121.576 121.223 0.059 0.000 2.042 79 L HA -0.225 4.123 4.340 0.014 0.000 0.210 79 L C 2.707 179.576 176.870 -0.001 0.000 1.076 79 L CA 2.038 56.821 54.840 -0.097 0.000 0.749 79 L CB -1.432 40.523 42.059 -0.173 0.000 0.893 79 L HN 0.343 nan 8.230 nan 0.000 0.432 80 A N -1.625 121.209 122.820 0.024 0.000 1.933 80 A HA -0.202 4.126 4.320 0.014 0.000 0.218 80 A C 2.479 180.050 177.584 -0.021 0.000 1.175 80 A CA 2.071 54.122 52.037 0.025 0.000 0.628 80 A CB -0.748 18.260 19.000 0.014 0.000 0.814 80 A HN 0.438 nan 8.150 nan 0.000 0.444 81 S N -0.653 115.012 115.700 -0.059 0.000 2.402 81 S HA -0.079 4.400 4.470 0.014 0.000 0.229 81 S C 1.811 176.340 174.600 -0.118 0.000 1.021 81 S CA 1.214 59.359 58.200 -0.093 0.000 0.974 81 S CB -0.261 62.867 63.200 -0.120 0.000 0.800 81 S HN 0.340 nan 8.310 nan 0.000 0.484 82 V N 1.590 121.420 119.914 -0.139 0.000 2.379 82 V HA -0.090 4.038 4.120 0.014 0.000 0.245 82 V C 2.451 178.523 176.094 -0.037 0.000 1.044 82 V CA 1.527 63.777 62.300 -0.083 0.000 1.036 82 V CB -0.443 31.252 31.823 -0.214 0.000 0.664 82 V HN 0.260 nan 8.190 nan 0.000 0.453 83 K N 1.102 121.520 120.400 0.029 0.000 2.063 83 K HA -0.118 4.211 4.320 0.014 0.000 0.208 83 K C 2.077 178.583 176.600 -0.156 0.000 1.048 83 K CA 1.857 58.119 56.287 -0.043 0.000 0.928 83 K CB -0.863 31.592 32.500 -0.075 0.000 0.713 83 K HN 0.406 nan 8.250 nan 0.000 0.442 84 A N 0.334 123.072 122.820 -0.136 0.000 1.933 84 A HA -0.155 4.173 4.320 0.014 0.000 0.218 84 A C 2.252 179.710 177.584 -0.209 0.000 1.175 84 A CA 1.883 53.828 52.037 -0.153 0.000 0.628 84 A CB -0.512 18.428 19.000 -0.099 0.000 0.814 84 A HN 0.510 nan 8.150 nan 0.000 0.444 85 M N -1.542 117.913 119.600 -0.242 0.000 2.156 85 M HA -0.113 4.375 4.480 0.014 0.000 0.264 85 M C 2.111 178.004 176.300 -0.679 0.000 1.067 85 M CA 2.002 57.114 55.300 -0.314 0.000 1.131 85 M CB -0.435 32.069 32.600 -0.159 0.000 1.368 85 M HN 0.713 nan 8.290 nan 0.000 0.416 86 H N 0.330 118.683 119.070 -1.194 0.000 2.265 86 H HA -0.213 4.351 4.556 0.013 0.000 0.293 86 H C 1.617 176.551 175.328 -0.657 0.000 1.089 86 H CA 2.131 57.337 56.048 -1.404 0.000 1.244 86 H CB -0.036 29.220 29.762 -0.844 0.000 1.355 86 H HN 0.451 nan 8.280 nan 0.000 0.485 87 E N 0.455 120.323 120.200 -0.554 0.000 2.118 87 E HA -0.164 4.195 4.350 0.014 0.000 0.195 87 E C 2.369 178.810 176.600 -0.265 0.000 0.992 87 E CA 0.872 57.002 56.400 -0.450 0.000 0.804 87 E CB -0.310 29.189 29.700 -0.335 0.000 0.741 87 E HN 0.620 nan 8.360 nan 0.000 0.458 88 A N 1.048 123.737 122.820 -0.218 0.000 1.968 88 A HA -0.100 4.229 4.320 0.014 0.000 0.217 88 A C 2.366 179.899 177.584 -0.086 0.000 1.169 88 A CA 1.534 53.496 52.037 -0.125 0.000 0.638 88 A CB -0.334 18.609 19.000 -0.095 0.000 0.812 88 A HN 0.212 nan 8.150 nan 0.000 0.446 89 S N -0.560 115.070 115.700 -0.117 0.000 2.357 89 S HA -0.145 4.333 4.470 0.014 0.000 0.221 89 S C 2.104 176.724 174.600 0.033 0.000 1.031 89 S CA 1.697 59.899 58.200 0.003 0.000 0.982 89 S CB -0.279 62.959 63.200 0.063 0.000 0.853 89 S HN 0.603 nan 8.310 nan 0.000 0.458 90 K N 0.869 121.257 120.400 -0.020 0.000 2.032 90 K HA -0.122 4.206 4.320 0.014 0.000 0.209 90 K C 2.139 178.737 176.600 -0.004 0.000 1.048 90 K CA 1.388 57.682 56.287 0.012 0.000 0.927 90 K CB -0.127 32.331 32.500 -0.071 0.000 0.712 90 K HN 0.200 nan 8.250 nan 0.000 0.441 91 K N 0.648 121.023 120.400 -0.042 0.000 2.103 91 K HA -0.171 4.157 4.320 0.014 0.000 0.207 91 K C 2.230 178.834 176.600 0.007 0.000 1.048 91 K CA 1.223 57.496 56.287 -0.024 0.000 0.930 91 K CB -0.275 32.200 32.500 -0.042 0.000 0.716 91 K HN 0.269 nan 8.250 nan 0.000 0.444 92 L N 1.180 122.415 121.223 0.020 0.000 1.994 92 L HA -0.236 4.112 4.340 0.014 0.000 0.208 92 L C 2.064 178.972 176.870 0.063 0.000 1.071 92 L CA 1.446 56.312 54.840 0.043 0.000 0.745 92 L CB -0.526 41.566 42.059 0.055 0.000 0.892 92 L HN 0.337 nan 8.230 nan 0.000 0.431 93 N N -0.611 118.134 118.700 0.076 0.000 2.091 93 N HA -0.270 4.479 4.740 0.014 0.000 0.193 93 N C 1.644 177.199 175.510 0.075 0.000 1.021 93 N CA 1.475 54.578 53.050 0.089 0.000 0.862 93 N CB -0.058 38.490 38.487 0.101 0.000 1.018 93 N HN 0.392 nan 8.380 nan 0.000 0.429 94 E N 0.064 120.295 120.200 0.051 0.000 2.150 94 E HA -0.126 4.232 4.350 0.014 0.000 0.193 94 E C 2.020 178.646 176.600 0.044 0.000 0.985 94 E CA 0.677 57.100 56.400 0.038 0.000 0.814 94 E CB 0.047 29.757 29.700 0.017 0.000 0.752 94 E HN 0.466 nan 8.360 nan 0.000 0.466 95 C N 0.385 119.714 119.300 0.047 0.000 2.429 95 C HA -0.115 4.354 4.460 0.014 0.000 0.277 95 C C 2.549 177.588 174.990 0.082 0.000 1.262 95 C CA 0.176 59.225 59.018 0.052 0.000 1.733 95 C CB -0.796 26.972 27.740 0.048 0.000 2.010 95 C HN 0.434 nan 8.230 nan 0.000 0.483 96 L N 1.245 122.534 121.223 0.110 0.000 2.017 96 L HA -0.180 4.168 4.340 0.014 0.000 0.208 96 L C 2.536 179.530 176.870 0.207 0.000 1.073 96 L CA 1.883 56.829 54.840 0.177 0.000 0.745 96 L CB -1.077 41.104 42.059 0.203 0.000 0.894 96 L HN 0.390 nan 8.230 nan 0.000 0.432 97 Q N -0.803 119.080 119.800 0.139 0.000 2.135 97 Q HA -0.283 4.065 4.340 0.014 0.000 0.204 97 Q C 2.109 178.149 176.000 0.066 0.000 0.981 97 Q CA 1.916 57.775 55.803 0.092 0.000 0.856 97 Q CB -0.173 28.588 28.738 0.039 0.000 0.902 97 Q HN 0.569 nan 8.270 nan 0.000 0.425 98 E N 0.081 120.311 120.200 0.050 0.000 2.216 98 E HA -0.105 4.253 4.350 0.014 0.000 0.192 98 E C 1.680 178.277 176.600 -0.004 0.000 0.988 98 E CA 0.886 57.295 56.400 0.015 0.000 0.834 98 E CB 0.364 30.071 29.700 0.011 0.000 0.772 98 E HN 0.325 nan 8.360 nan 0.000 0.479 99 V N -1.770 118.154 119.914 0.017 0.000 3.354 99 V HA 0.168 4.297 4.120 0.014 0.000 0.258 99 V C 0.765 176.721 176.094 -0.229 0.000 1.159 99 V CA -0.147 62.127 62.300 -0.043 0.000 1.125 99 V CB -1.015 30.834 31.823 0.043 0.000 0.774 99 V HN 0.115 nan 8.190 nan 0.000 0.464 100 Y N 2.969 123.114 120.300 -0.259 0.000 2.677 100 Y HA 0.200 4.763 4.550 0.022 0.000 0.335 100 Y C 0.903 176.372 175.900 -0.719 0.000 1.162 100 Y CA 0.036 57.852 58.100 -0.474 0.000 1.483 100 Y CB 0.306 38.721 38.460 -0.076 0.000 1.209 100 Y HN 0.345 nan 8.280 nan 0.000 0.528 101 E N 7.611 127.020 120.200 -1.319 0.000 2.343 101 E HA 0.079 4.437 4.350 0.014 0.000 0.269 101 E C -1.748 174.623 176.600 -0.382 0.000 1.047 101 E CA -1.895 53.961 56.400 -0.906 0.000 0.874 101 E CB 0.785 29.741 29.700 -1.241 0.000 1.033 101 E HN 0.475 nan 8.360 nan 0.000 0.409 102 P HA -0.123 nan 4.420 nan 0.000 0.219 102 P C 0.544 177.855 177.300 0.019 0.000 1.150 102 P CA 1.082 64.153 63.100 -0.050 0.000 0.814 102 P CB 0.174 31.846 31.700 -0.048 0.000 0.787 103 D N -2.625 117.779 120.400 0.006 0.000 2.336 103 D HA -0.082 4.566 4.640 0.014 0.000 0.229 103 D C -0.253 176.230 176.300 0.304 0.000 1.061 103 D CA -0.143 53.928 54.000 0.119 0.000 0.875 103 D CB -0.667 40.194 40.800 0.101 0.000 0.904 103 D HN 0.084 nan 8.370 nan 0.000 0.525 104 W N 2.635 123.992 121.300 0.094 0.000 2.338 104 W HA 0.379 5.045 4.660 0.010 0.000 0.307 104 W C -2.044 174.595 176.519 0.200 0.000 1.167 104 W CA -3.325 54.080 57.345 0.100 0.000 1.208 104 W CB 0.109 29.567 29.460 -0.003 0.000 1.228 104 W HN -0.137 nan 8.180 nan 0.000 0.499 105 P HA 0.168 nan 4.420 nan 0.000 0.272 105 P C 0.764 178.256 177.300 0.320 0.000 1.223 105 P CA 0.664 63.914 63.100 0.249 0.000 0.784 105 P CB 0.951 32.740 31.700 0.148 0.000 0.923 106 G N 1.479 110.394 108.800 0.192 0.000 2.157 106 G HA2 -0.304 3.664 3.960 0.014 0.000 0.248 106 G HA3 -0.304 3.664 3.960 0.014 0.000 0.248 106 G C 1.212 176.081 174.900 -0.053 0.000 0.979 106 G CA 0.408 45.585 45.100 0.129 0.000 0.650 106 G HN 0.641 nan 8.290 nan 0.000 0.529 107 R N 0.290 120.704 120.500 -0.144 0.000 2.083 107 R HA -0.111 4.237 4.340 0.014 0.000 0.237 107 R C 2.082 178.164 176.300 -0.363 0.000 1.137 107 R CA 2.152 57.898 56.100 -0.591 0.000 0.951 107 R CB -0.286 29.864 30.300 -0.250 0.000 0.851 107 R HN 0.420 nan 8.270 nan 0.000 0.434 108 D N -0.004 120.299 120.400 -0.162 0.000 2.117 108 D HA -0.201 4.447 4.640 0.014 0.000 0.197 108 D C 1.681 177.926 176.300 -0.092 0.000 0.987 108 D CA 1.271 55.209 54.000 -0.104 0.000 0.829 108 D CB -0.262 40.506 40.800 -0.052 0.000 0.961 108 D HN 0.460 nan 8.370 nan 0.000 0.460 109 E N 0.481 120.635 120.200 -0.076 0.000 2.153 109 E HA -0.127 4.231 4.350 0.014 0.000 0.194 109 E C 1.898 178.464 176.600 -0.057 0.000 0.988 109 E CA 0.980 57.353 56.400 -0.044 0.000 0.811 109 E CB 0.047 29.740 29.700 -0.012 0.000 0.746 109 E HN 0.182 nan 8.360 nan 0.000 0.466 110 A N 0.869 123.615 122.820 -0.123 0.000 1.968 110 A HA -0.126 4.203 4.320 0.014 0.000 0.217 110 A C 1.887 179.422 177.584 -0.081 0.000 1.169 110 A CA 1.149 53.124 52.037 -0.103 0.000 0.638 110 A CB -0.366 18.501 19.000 -0.222 0.000 0.812 110 A HN 0.224 nan 8.150 nan 0.000 0.446 111 N N -0.005 118.627 118.700 -0.114 0.000 2.142 111 N HA -0.129 4.620 4.740 0.014 0.000 0.186 111 N C 1.643 177.137 175.510 -0.026 0.000 1.023 111 N CA 1.592 54.604 53.050 -0.064 0.000 0.852 111 N CB -0.279 38.164 38.487 -0.073 0.000 0.998 111 N HN 0.575 nan 8.380 nan 0.000 0.424 112 K N 0.977 121.360 120.400 -0.028 0.000 2.097 112 K HA 0.087 4.415 4.320 0.014 0.000 0.205 112 K C 1.943 178.545 176.600 0.003 0.000 1.050 112 K CA 0.671 56.953 56.287 -0.009 0.000 0.938 112 K CB -0.125 32.367 32.500 -0.012 0.000 0.718 112 K HN 0.084 nan 8.250 nan 0.000 0.442 113 I N 0.460 121.031 120.570 0.003 0.000 2.179 113 I HA -0.284 3.894 4.170 0.014 0.000 0.242 113 I C 2.314 178.453 176.117 0.038 0.000 1.088 113 I CA 1.282 62.592 61.300 0.016 0.000 1.357 113 I CB -0.392 37.620 38.000 0.020 0.000 1.051 113 I HN 0.266 nan 8.210 nan 0.000 0.409 114 A N 0.346 123.192 122.820 0.044 0.000 1.933 114 A HA -0.273 4.056 4.320 0.014 0.000 0.218 114 A C 2.313 179.946 177.584 0.081 0.000 1.175 114 A CA 1.978 54.059 52.037 0.073 0.000 0.628 114 A CB -0.664 18.373 19.000 0.062 0.000 0.814 114 A HN 0.563 nan 8.150 nan 0.000 0.444 115 E N -0.022 120.211 120.200 0.054 0.000 2.077 115 E HA -0.244 4.114 4.350 0.014 0.000 0.193 115 E C 1.600 178.238 176.600 0.063 0.000 0.989 115 E CA 1.427 57.861 56.400 0.057 0.000 0.800 115 E CB -0.233 29.487 29.700 0.033 0.000 0.746 115 E HN 0.525 nan 8.360 nan 0.000 0.452 116 N N 1.169 119.896 118.700 0.044 0.000 2.166 116 N HA -0.169 4.580 4.740 0.014 0.000 0.186 116 N C 1.582 177.120 175.510 0.046 0.000 1.019 116 N CA 0.971 54.040 53.050 0.032 0.000 0.856 116 N CB -0.640 37.851 38.487 0.007 0.000 0.993 116 N HN 0.300 nan 8.380 nan 0.000 0.426 117 N N 1.412 120.158 118.700 0.077 0.000 2.084 117 N HA -0.171 4.578 4.740 0.014 0.000 0.190 117 N C 1.224 176.884 175.510 0.249 0.000 1.030 117 N CA 1.155 54.281 53.050 0.127 0.000 0.849 117 N CB -0.259 38.333 38.487 0.174 0.000 1.012 117 N HN 0.138 nan 8.380 nan 0.000 0.423 118 D N 0.535 121.083 120.400 0.247 0.000 2.084 118 D HA -0.080 4.568 4.640 0.014 0.000 0.194 118 D C 2.346 178.748 176.300 0.170 0.000 0.990 118 D CA 0.903 55.075 54.000 0.287 0.000 0.826 118 D CB -0.295 40.653 40.800 0.246 0.000 0.971 118 D HN 0.262 nan 8.370 nan 0.000 0.453 119 L N 0.106 121.401 121.223 0.120 0.000 2.079 119 L HA -0.153 4.195 4.340 0.014 0.000 0.210 119 L C 2.713 179.628 176.870 0.074 0.000 1.081 119 L CA 0.597 55.486 54.840 0.082 0.000 0.752 119 L CB -0.393 41.700 42.059 0.058 0.000 0.896 119 L HN 0.224 nan 8.230 nan 0.000 0.433 120 L N -1.249 120.010 121.223 0.061 0.000 1.994 120 L HA -0.248 4.101 4.340 0.014 0.000 0.208 120 L C 2.469 179.418 176.870 0.130 0.000 1.071 120 L CA 1.949 56.818 54.840 0.048 0.000 0.745 120 L CB -0.368 41.646 42.059 -0.076 0.000 0.892 120 L HN 0.335 nan 8.230 nan 0.000 0.431 121 W N -0.359 120.973 121.300 0.054 0.000 2.342 121 W HA -0.266 4.396 4.660 0.003 0.000 0.297 121 W C 2.653 179.042 176.519 -0.215 0.000 1.213 121 W CA 0.999 58.257 57.345 -0.144 0.000 1.251 121 W CB -0.213 28.809 29.460 -0.730 0.000 1.136 121 W HN 0.128 nan 8.180 nan 0.000 0.526 122 M N -0.695 118.926 119.600 0.035 0.000 2.175 122 M HA -0.176 4.312 4.480 0.014 0.000 0.264 122 M C 1.637 178.003 176.300 0.110 0.000 1.063 122 M CA 1.795 57.139 55.300 0.073 0.000 1.119 122 M CB -0.588 32.065 32.600 0.087 0.000 1.377 122 M HN -0.082 nan 8.290 nan 0.000 0.415 123 D N -0.299 120.166 120.400 0.108 0.000 2.144 123 D HA -0.200 4.449 4.640 0.014 0.000 0.200 123 D C 1.805 178.184 176.300 0.132 0.000 0.978 123 D CA 1.133 55.194 54.000 0.103 0.000 0.833 123 D CB -0.050 40.802 40.800 0.087 0.000 0.961 123 D HN 0.299 nan 8.370 nan 0.000 0.470 124 Y N 0.871 121.151 120.300 -0.033 0.000 2.114 124 Y HA -0.202 4.353 4.550 0.009 0.000 0.284 124 Y C 2.277 178.127 175.900 -0.084 0.000 1.143 124 Y CA 2.040 60.045 58.100 -0.158 0.000 1.135 124 Y CB -1.150 36.959 38.460 -0.585 0.000 0.980 124 Y HN 0.206 nan 8.280 nan 0.000 0.499 125 H N -0.128 118.818 119.070 -0.206 0.000 2.352 125 H HA -0.175 4.388 4.556 0.013 0.000 0.299 125 H C 2.057 177.312 175.328 -0.122 0.000 1.097 125 H CA 2.125 58.024 56.048 -0.248 0.000 1.311 125 H CB -0.102 29.589 29.762 -0.118 0.000 1.377 125 H HN 0.400 nan 8.280 nan 0.000 0.504 126 Q N 1.131 121.007 119.800 0.128 0.000 2.119 126 Q HA -0.080 4.269 4.340 0.014 0.000 0.201 126 Q C 2.266 178.267 176.000 0.001 0.000 0.972 126 Q CA 1.585 57.440 55.803 0.086 0.000 0.847 126 Q CB 0.009 28.803 28.738 0.094 0.000 0.903 126 Q HN 0.412 nan 8.270 nan 0.000 0.433 127 K N -0.556 119.844 120.400 -0.000 0.000 2.155 127 K HA -0.039 4.289 4.320 0.014 0.000 0.203 127 K C 2.029 178.593 176.600 -0.060 0.000 1.052 127 K CA 0.972 57.254 56.287 -0.008 0.000 0.948 127 K CB -0.068 32.453 32.500 0.035 0.000 0.728 127 K HN 0.209 nan 8.250 nan 0.000 0.448 128 L N 0.468 121.611 121.223 -0.134 0.000 2.017 128 L HA -0.203 4.145 4.340 0.014 0.000 0.208 128 L C 2.286 179.044 176.870 -0.187 0.000 1.073 128 L CA 0.925 55.650 54.840 -0.192 0.000 0.745 128 L CB -0.469 41.395 42.059 -0.325 0.000 0.894 128 L HN -0.016 nan 8.230 nan 0.000 0.432 129 V N -0.054 119.736 119.914 -0.205 0.000 2.252 129 V HA -0.352 3.776 4.120 0.014 0.000 0.249 129 V C 2.109 178.159 176.094 -0.074 0.000 1.056 129 V CA 2.181 64.402 62.300 -0.131 0.000 1.022 129 V CB -0.507 31.270 31.823 -0.077 0.000 0.641 129 V HN 0.470 nan 8.190 nan 0.000 0.445 130 D N -0.929 119.439 120.400 -0.052 0.000 2.149 130 D HA -0.116 4.532 4.640 0.014 0.000 0.201 130 D C 2.312 178.590 176.300 -0.036 0.000 0.972 130 D CA 1.121 55.103 54.000 -0.029 0.000 0.835 130 D CB -0.073 40.719 40.800 -0.013 0.000 0.966 130 D HN 0.539 nan 8.370 nan 0.000 0.476 131 Q N -0.693 119.074 119.800 -0.055 0.000 2.391 131 Q HA 0.265 4.614 4.340 0.014 0.000 0.211 131 Q C 1.523 177.463 176.000 -0.100 0.000 0.908 131 Q CA 0.525 56.291 55.803 -0.063 0.000 0.920 131 Q CB 0.792 29.496 28.738 -0.057 0.000 1.056 131 Q HN 0.148 nan 8.270 nan 0.000 0.523 132 A N -0.054 122.691 122.820 -0.126 0.000 1.988 132 A HA 0.112 4.441 4.320 0.014 0.000 0.201 132 A C 1.645 179.147 177.584 -0.137 0.000 1.410 132 A CA -0.076 51.850 52.037 -0.185 0.000 0.832 132 A CB -0.146 18.702 19.000 -0.254 0.000 0.981 132 A HN 0.236 nan 8.150 nan 0.000 0.492 133 L N -0.116 121.042 121.223 -0.107 0.000 2.102 133 L HA 0.081 4.429 4.340 0.014 0.000 0.202 133 L C 2.023 178.879 176.870 -0.023 0.000 1.076 133 L CA 1.133 55.930 54.840 -0.072 0.000 0.761 133 L CB -0.392 41.618 42.059 -0.082 0.000 0.921 133 L HN 0.239 nan 8.230 nan 0.000 0.444 134 L N 0.211 121.423 121.223 -0.019 0.000 2.201 134 L HA -0.146 4.202 4.340 0.014 0.000 0.212 134 L C 2.706 179.596 176.870 0.032 0.000 1.105 134 L CA 1.966 56.810 54.840 0.006 0.000 0.775 134 L CB -1.519 40.541 42.059 0.002 0.000 0.913 134 L HN 0.452 nan 8.230 nan 0.000 0.440 135 T N -4.024 110.553 114.554 0.039 0.000 2.821 135 T HA -0.189 4.170 4.350 0.014 0.000 0.267 135 T C 1.967 176.783 174.700 0.193 0.000 1.046 135 T CA 0.620 62.780 62.100 0.101 0.000 1.139 135 T CB -0.115 68.798 68.868 0.076 0.000 0.871 135 T HN 0.015 nan 8.240 nan 0.000 0.454 136 M N 1.755 121.457 119.600 0.170 0.000 2.086 136 M HA -0.094 4.394 4.480 0.014 0.000 0.261 136 M C 1.780 178.149 176.300 0.115 0.000 1.067 136 M CA 1.711 57.151 55.300 0.233 0.000 1.116 136 M CB -0.983 31.687 32.600 0.116 0.000 1.348 136 M HN 0.267 nan 8.290 nan 0.000 0.407 137 D N -0.350 120.089 120.400 0.066 0.000 2.104 137 D HA -0.137 4.512 4.640 0.014 0.000 0.194 137 D C 1.865 178.192 176.300 0.045 0.000 0.994 137 D CA 1.792 55.816 54.000 0.039 0.000 0.830 137 D CB -0.533 40.282 40.800 0.025 0.000 0.959 137 D HN 0.332 nan 8.370 nan 0.000 0.452 138 T N 0.001 114.592 114.554 0.061 0.000 2.746 138 T HA -0.199 4.159 4.350 0.014 0.000 0.267 138 T C 1.807 176.549 174.700 0.071 0.000 1.039 138 T CA 1.098 63.235 62.100 0.061 0.000 1.142 138 T CB -0.549 68.360 68.868 0.069 0.000 0.866 138 T HN 0.231 nan 8.240 nan 0.000 0.444 139 Y N 1.795 122.025 120.300 -0.117 0.000 2.145 139 Y HA -0.062 4.496 4.550 0.014 0.000 0.286 139 Y C 1.941 177.831 175.900 -0.017 0.000 1.145 139 Y CA 1.152 59.123 58.100 -0.216 0.000 1.148 139 Y CB -0.556 37.417 38.460 -0.811 0.000 0.981 139 Y HN 0.118 nan 8.280 nan 0.000 0.507 140 L N -0.242 120.939 121.223 -0.070 0.000 2.275 140 L HA -0.093 4.255 4.340 0.014 0.000 0.215 140 L C 2.607 179.518 176.870 0.069 0.000 1.119 140 L CA 0.947 55.721 54.840 -0.109 0.000 0.790 140 L CB -0.979 41.000 42.059 -0.134 0.000 0.919 140 L HN 0.438 nan 8.230 nan 0.000 0.443 141 G N -0.036 108.793 108.800 0.048 0.000 2.470 141 G HA2 -0.249 3.719 3.960 0.014 0.000 0.220 141 G HA3 -0.249 3.719 3.960 0.014 0.000 0.220 141 G C 1.457 176.390 174.900 0.055 0.000 1.121 141 G CA 0.529 45.658 45.100 0.049 0.000 0.766 141 G HN 0.605 nan 8.290 nan 0.000 0.553 142 Q N -0.948 118.874 119.800 0.037 0.000 2.435 142 Q HA 0.098 4.446 4.340 0.014 0.000 0.207 142 Q C 1.762 177.730 176.000 -0.052 0.000 0.956 142 Q CA 0.372 56.140 55.803 -0.058 0.000 0.917 142 Q CB -0.309 28.315 28.738 -0.190 0.000 0.997 142 Q HN 0.411 nan 8.270 nan 0.000 0.497 143 F N 1.766 121.685 119.950 -0.052 0.000 2.187 143 F HA 0.107 4.642 4.527 0.014 0.000 0.295 143 F C -0.620 175.264 175.800 0.140 0.000 1.091 143 F CA 0.149 58.186 58.000 0.061 0.000 1.308 143 F CB -1.338 37.602 39.000 -0.101 0.000 1.030 143 F HN 0.101 nan 8.300 nan 0.000 0.487 144 P HA -0.220 nan 4.420 nan 0.000 0.216 144 P C 1.065 178.432 177.300 0.112 0.000 1.157 144 P CA 2.067 65.260 63.100 0.156 0.000 0.880 144 P CB -0.055 31.703 31.700 0.095 0.000 0.791 145 D N -1.266 119.174 120.400 0.066 0.000 2.178 145 D HA -0.105 4.543 4.640 0.014 0.000 0.202 145 D C 1.779 178.075 176.300 -0.007 0.000 0.974 145 D CA 0.767 54.780 54.000 0.022 0.000 0.841 145 D CB -0.523 40.277 40.800 -0.001 0.000 0.953 145 D HN 0.061 nan 8.370 nan 0.000 0.478 146 I N 0.009 120.569 120.570 -0.017 0.000 2.286 146 I HA -0.169 4.009 4.170 0.014 0.000 0.245 146 I C 2.430 178.438 176.117 -0.181 0.000 1.104 146 I CA 0.750 61.968 61.300 -0.136 0.000 1.397 146 I CB -0.198 37.672 38.000 -0.216 0.000 1.072 146 I HN -0.018 nan 8.210 nan 0.000 0.417 147 K N 0.732 121.147 120.400 0.025 0.000 2.063 147 K HA -0.190 4.138 4.320 0.014 0.000 0.208 147 K C 2.272 178.890 176.600 0.029 0.000 1.048 147 K CA 1.864 58.204 56.287 0.088 0.000 0.928 147 K CB 0.006 32.692 32.500 0.309 0.000 0.713 147 K HN 0.174 nan 8.250 nan 0.000 0.442 148 S N 0.374 116.093 115.700 0.032 0.000 2.368 148 S HA -0.094 4.384 4.470 0.014 0.000 0.225 148 S C 1.811 176.409 174.600 -0.003 0.000 1.030 148 S CA 1.135 59.347 58.200 0.020 0.000 0.999 148 S CB -0.164 63.049 63.200 0.020 0.000 0.844 148 S HN 0.330 nan 8.310 nan 0.000 0.459 149 R N 0.514 120.995 120.500 -0.030 0.000 2.115 149 R HA 0.098 4.446 4.340 0.014 0.000 0.230 149 R C 2.131 178.414 176.300 -0.029 0.000 1.111 149 R CA 0.971 57.047 56.100 -0.040 0.000 0.976 149 R CB -0.367 29.895 30.300 -0.064 0.000 0.870 149 R HN 0.400 nan 8.270 nan 0.000 0.445 150 I N 0.292 120.831 120.570 -0.051 0.000 2.179 150 I HA -0.275 3.904 4.170 0.014 0.000 0.242 150 I C 2.541 178.691 176.117 0.056 0.000 1.088 150 I CA 1.327 62.633 61.300 0.012 0.000 1.357 150 I CB -0.445 37.506 38.000 -0.083 0.000 1.051 150 I HN 0.202 nan 8.210 nan 0.000 0.409 151 A N 0.614 123.456 122.820 0.036 0.000 1.908 151 A HA -0.271 4.058 4.320 0.014 0.000 0.218 151 A C 2.390 180.001 177.584 0.044 0.000 1.181 151 A CA 1.984 54.049 52.037 0.047 0.000 0.627 151 A CB -0.528 18.497 19.000 0.042 0.000 0.818 151 A HN 0.355 nan 8.150 nan 0.000 0.445 152 K N -0.539 119.879 120.400 0.030 0.000 2.025 152 K HA -0.142 4.186 4.320 0.014 0.000 0.207 152 K C 2.371 178.994 176.600 0.038 0.000 1.049 152 K CA 1.227 57.530 56.287 0.026 0.000 0.933 152 K CB -0.223 32.283 32.500 0.010 0.000 0.714 152 K HN 0.431 nan 8.250 nan 0.000 0.438 153 R N 0.189 120.706 120.500 0.029 0.000 2.103 153 R HA -0.149 4.199 4.340 0.014 0.000 0.242 153 R C 2.158 178.523 176.300 0.108 0.000 1.142 153 R CA 1.953 58.077 56.100 0.040 0.000 0.960 153 R CB -0.723 29.549 30.300 -0.047 0.000 0.858 153 R HN 0.382 nan 8.270 nan 0.000 0.439 154 G N 0.745 109.598 108.800 0.089 0.000 2.476 154 G HA2 -0.291 3.678 3.960 0.014 0.000 0.218 154 G HA3 -0.291 3.678 3.960 0.014 0.000 0.218 154 G C 1.474 176.410 174.900 0.060 0.000 1.164 154 G CA 0.924 46.074 45.100 0.083 0.000 0.768 154 G HN 0.371 nan 8.290 nan 0.000 0.560 155 R N 0.080 120.613 120.500 0.056 0.000 2.092 155 R HA 0.018 4.367 4.340 0.014 0.000 0.231 155 R C 2.444 178.774 176.300 0.051 0.000 1.119 155 R CA 1.050 57.177 56.100 0.044 0.000 0.970 155 R CB -0.115 30.207 30.300 0.037 0.000 0.864 155 R HN 0.152 nan 8.270 nan 0.000 0.440 156 K N 0.861 121.311 120.400 0.084 0.000 2.288 156 K HA -0.028 4.300 4.320 0.014 0.000 0.201 156 K C 1.932 178.586 176.600 0.090 0.000 1.048 156 K CA 0.474 56.831 56.287 0.117 0.000 0.956 156 K CB -0.156 32.440 32.500 0.160 0.000 0.746 156 K HN 0.215 nan 8.250 nan 0.000 0.461 157 L N 1.468 122.696 121.223 0.007 0.000 2.044 157 L HA -0.112 4.237 4.340 0.014 0.000 0.205 157 L C 2.312 179.115 176.870 -0.112 0.000 1.075 157 L CA 1.462 56.119 54.840 -0.306 0.000 0.747 157 L CB -0.621 41.263 42.059 -0.291 0.000 0.903 157 L HN 0.003 nan 8.230 nan 0.000 0.435 158 V N -1.906 117.993 119.914 -0.026 0.000 2.307 158 V HA -0.252 3.877 4.120 0.014 0.000 0.245 158 V C 2.334 178.443 176.094 0.025 0.000 1.045 158 V CA 2.099 64.404 62.300 0.008 0.000 1.024 158 V CB -0.884 30.949 31.823 0.016 0.000 0.651 158 V HN 0.459 nan 8.190 nan 0.000 0.449 159 D N -0.619 119.799 120.400 0.030 0.000 2.157 159 D HA -0.316 4.332 4.640 0.014 0.000 0.191 159 D C 1.972 178.304 176.300 0.053 0.000 1.004 159 D CA 2.611 56.633 54.000 0.037 0.000 0.854 159 D CB -0.239 40.591 40.800 0.050 0.000 0.936 159 D HN 0.791 nan 8.370 nan 0.000 0.446 160 Y N 0.925 121.170 120.300 -0.091 0.000 2.243 160 Y HA -0.100 4.458 4.550 0.014 0.000 0.293 160 Y C 1.953 177.789 175.900 -0.107 0.000 1.124 160 Y CA 1.503 59.536 58.100 -0.111 0.000 1.159 160 Y CB -0.217 38.129 38.460 -0.190 0.000 1.008 160 Y HN -0.187 nan 8.280 nan 0.000 0.527 161 D N -0.027 120.375 120.400 0.003 0.000 2.149 161 D HA -0.206 4.443 4.640 0.014 0.000 0.198 161 D C 2.401 178.681 176.300 -0.032 0.000 0.990 161 D CA 1.899 55.853 54.000 -0.076 0.000 0.839 161 D CB -0.387 40.444 40.800 0.052 0.000 0.948 161 D HN 0.469 nan 8.370 nan 0.000 0.460 162 S N -0.520 115.193 115.700 0.021 0.000 2.496 162 S HA 0.142 4.621 4.470 0.014 0.000 0.224 162 S C 1.911 176.533 174.600 0.036 0.000 0.996 162 S CA 0.754 58.996 58.200 0.070 0.000 0.927 162 S CB 0.205 63.427 63.200 0.037 0.000 0.774 162 S HN 0.174 nan 8.310 nan 0.000 0.524 163 A N 2.060 124.849 122.820 -0.052 0.000 1.975 163 A HA 0.184 4.512 4.320 0.014 0.000 0.215 163 A C 2.241 179.792 177.584 -0.054 0.000 1.170 163 A CA 0.963 52.967 52.037 -0.055 0.000 0.656 163 A CB -0.549 18.394 19.000 -0.096 0.000 0.821 163 A HN 0.636 nan 8.150 nan 0.000 0.449 164 R N -1.234 119.140 120.500 -0.210 0.000 2.055 164 R HA -0.117 4.231 4.340 0.014 0.000 0.226 164 R C 1.814 178.073 176.300 -0.067 0.000 1.135 164 R CA 1.307 57.277 56.100 -0.217 0.000 0.959 164 R CB -0.569 29.437 30.300 -0.490 0.000 0.854 164 R HN 0.505 nan 8.270 nan 0.000 0.431 165 H N -0.456 118.594 119.070 -0.034 0.000 2.539 165 H HA -0.146 4.418 4.556 0.014 0.000 0.292 165 H C 1.457 176.815 175.328 0.050 0.000 1.069 165 H CA 1.321 57.372 56.048 0.005 0.000 1.244 165 H CB 0.016 29.779 29.762 0.003 0.000 1.365 165 H HN 0.436 nan 8.280 nan 0.000 0.575 166 H N -1.421 117.700 119.070 0.085 0.000 2.506 166 H HA -0.086 4.478 4.556 0.014 0.000 0.289 166 H C 1.763 177.135 175.328 0.073 0.000 1.009 166 H CA 0.245 56.330 56.048 0.062 0.000 1.303 166 H CB 0.278 30.068 29.762 0.047 0.000 1.453 166 H HN 0.266 nan 8.280 nan 0.000 0.526 167 Y N 2.185 122.512 120.300 0.045 0.000 2.293 167 Y HA -0.189 4.369 4.550 0.014 0.000 0.291 167 Y C 2.541 178.416 175.900 -0.042 0.000 1.137 167 Y CA 2.215 60.308 58.100 -0.011 0.000 1.202 167 Y CB -0.418 38.024 38.460 -0.031 0.000 0.990 167 Y HN 0.354 nan 8.280 nan 0.000 0.537 168 E N 0.005 120.186 120.200 -0.033 0.000 2.077 168 E HA -0.200 4.158 4.350 0.014 0.000 0.193 168 E C 2.366 178.891 176.600 -0.126 0.000 0.989 168 E CA 1.987 58.325 56.400 -0.103 0.000 0.800 168 E CB -1.462 28.224 29.700 -0.023 0.000 0.746 168 E HN 0.718 nan 8.360 nan 0.000 0.452 169 S N 0.132 115.766 115.700 -0.111 0.000 2.387 169 S HA 0.164 4.642 4.470 0.014 0.000 0.226 169 S C 2.237 176.728 174.600 -0.182 0.000 1.026 169 S CA 1.284 59.395 58.200 -0.147 0.000 0.972 169 S CB -0.191 62.891 63.200 -0.196 0.000 0.814 169 S HN 0.373 nan 8.310 nan 0.000 0.477 170 L N 0.266 121.363 121.223 -0.210 0.000 2.044 170 L HA -0.113 4.235 4.340 0.014 0.000 0.205 170 L C 2.834 179.602 176.870 -0.169 0.000 1.075 170 L CA 1.421 56.157 54.840 -0.173 0.000 0.747 170 L CB -0.646 41.334 42.059 -0.131 0.000 0.903 170 L HN 0.534 nan 8.230 nan 0.000 0.435 171 Q N -0.113 119.539 119.800 -0.247 0.000 2.248 171 Q HA -0.129 4.219 4.340 0.014 0.000 0.208 171 Q C 0.587 176.489 176.000 -0.163 0.000 0.984 171 Q CA 1.197 56.847 55.803 -0.255 0.000 0.875 171 Q CB 0.061 28.550 28.738 -0.415 0.000 0.910 171 Q HN 0.447 nan 8.270 nan 0.000 0.433 181 I N 1.465 122.069 120.570 0.057 0.000 2.585 181 I HA -0.035 4.143 4.170 0.014 0.000 0.254 181 I C 2.271 178.470 176.117 0.137 0.000 1.129 181 I CA 1.010 62.367 61.300 0.094 0.000 1.455 181 I CB 0.039 38.058 38.000 0.030 0.000 1.111 181 I HN 0.178 nan 8.210 nan 0.000 0.433 182 A N 1.106 123.978 122.820 0.086 0.000 1.940 182 A HA -0.353 3.976 4.320 0.014 0.000 0.221 182 A C 2.252 179.875 177.584 0.065 0.000 1.190 182 A CA 2.539 54.618 52.037 0.070 0.000 0.647 182 A CB -0.546 18.480 19.000 0.043 0.000 0.821 182 A HN 0.313 nan 8.150 nan 0.000 0.457 183 K N -0.815 119.624 120.400 0.065 0.000 2.044 183 K HA 0.192 4.520 4.320 0.014 0.000 0.204 183 K C 2.121 178.757 176.600 0.060 0.000 1.049 183 K CA 1.214 57.531 56.287 0.051 0.000 0.945 183 K CB -0.407 32.121 32.500 0.046 0.000 0.724 183 K HN 0.330 nan 8.250 nan 0.000 0.440 184 A N 1.195 124.084 122.820 0.115 0.000 1.933 184 A HA -0.231 4.098 4.320 0.014 0.000 0.218 184 A C 2.045 179.659 177.584 0.051 0.000 1.175 184 A CA 1.976 54.099 52.037 0.144 0.000 0.628 184 A CB -0.673 18.491 19.000 0.274 0.000 0.814 184 A HN 0.634 nan 8.150 nan 0.000 0.444 185 E N -0.147 120.061 120.200 0.014 0.000 2.106 185 E HA -0.231 4.127 4.350 0.014 0.000 0.192 185 E C 1.893 178.391 176.600 -0.171 0.000 0.984 185 E CA 1.179 57.402 56.400 -0.296 0.000 0.806 185 E CB -0.289 29.268 29.700 -0.238 0.000 0.750 185 E HN 0.708 nan 8.360 nan 0.000 0.458 186 E N 0.591 120.752 120.200 -0.065 0.000 2.033 186 E HA -0.285 4.073 4.350 0.014 0.000 0.199 186 E C 2.033 178.606 176.600 -0.045 0.000 1.011 186 E CA 1.789 58.163 56.400 -0.042 0.000 0.815 186 E CB -0.066 29.626 29.700 -0.013 0.000 0.755 186 E HN 0.297 nan 8.360 nan 0.000 0.451 187 E N 0.474 120.654 120.200 -0.033 0.000 2.114 187 E HA -0.201 4.157 4.350 0.014 0.000 0.199 187 E C 2.125 178.698 176.600 -0.044 0.000 1.008 187 E CA 1.070 57.452 56.400 -0.029 0.000 0.810 187 E CB -0.130 29.557 29.700 -0.021 0.000 0.739 187 E HN 0.254 nan 8.360 nan 0.000 0.456 188 L N -0.135 121.029 121.223 -0.098 0.000 2.056 188 L HA -0.171 4.177 4.340 0.014 0.000 0.207 188 L C 1.983 178.818 176.870 -0.058 0.000 1.078 188 L CA 0.669 55.427 54.840 -0.137 0.000 0.749 188 L CB -0.077 41.807 42.059 -0.291 0.000 0.901 188 L HN 0.237 nan 8.230 nan 0.000 0.433 189 I N 0.222 120.748 120.570 -0.073 0.000 2.286 189 I HA -0.298 3.880 4.170 0.014 0.000 0.248 189 I C 2.413 178.540 176.117 0.016 0.000 1.115 189 I CA 1.512 62.798 61.300 -0.024 0.000 1.392 189 I CB -0.449 37.523 38.000 -0.047 0.000 1.065 189 I HN 0.125 nan 8.210 nan 0.000 0.418 190 K N -0.143 120.262 120.400 0.008 0.000 2.062 190 K HA -0.023 4.306 4.320 0.014 0.000 0.205 190 K C 2.108 178.740 176.600 0.054 0.000 1.051 190 K CA 1.312 57.612 56.287 0.021 0.000 0.941 190 K CB -0.265 32.240 32.500 0.008 0.000 0.719 190 K HN 0.303 nan 8.250 nan 0.000 0.440 191 A N 0.899 123.766 122.820 0.078 0.000 2.066 191 A HA -0.186 4.143 4.320 0.014 0.000 0.218 191 A C 2.016 179.753 177.584 0.254 0.000 1.157 191 A CA 1.197 53.319 52.037 0.141 0.000 0.670 191 A CB -0.283 18.792 19.000 0.124 0.000 0.804 191 A HN 0.341 nan 8.150 nan 0.000 0.453 192 Q N -0.397 119.566 119.800 0.272 0.000 2.123 192 Q HA -0.053 4.296 4.340 0.014 0.000 0.196 192 Q C 2.060 178.126 176.000 0.110 0.000 0.958 192 Q CA 1.398 57.362 55.803 0.268 0.000 0.841 192 Q CB -0.118 28.796 28.738 0.294 0.000 0.915 192 Q HN 0.603 nan 8.270 nan 0.000 0.455 193 K N -0.468 119.975 120.400 0.072 0.000 2.211 193 K HA -0.066 4.262 4.320 0.014 0.000 0.203 193 K C 1.678 178.278 176.600 -0.000 0.000 1.050 193 K CA 0.929 57.227 56.287 0.018 0.000 0.945 193 K CB 0.289 32.795 32.500 0.010 0.000 0.732 193 K HN 0.107 nan 8.250 nan 0.000 0.451 194 V N 0.568 120.503 119.914 0.035 0.000 2.599 194 V HA -0.136 3.992 4.120 0.014 0.000 0.245 194 V C 1.767 177.864 176.094 0.006 0.000 1.046 194 V CA 1.171 63.481 62.300 0.017 0.000 1.065 194 V CB -0.407 31.438 31.823 0.037 0.000 0.703 194 V HN 0.313 nan 8.190 nan 0.000 0.464 195 F N 1.634 121.526 119.950 -0.098 0.000 2.084 195 F HA -0.116 4.419 4.527 0.014 0.000 0.296 195 F C 2.316 178.000 175.800 -0.194 0.000 1.111 195 F CA 2.063 59.967 58.000 -0.161 0.000 1.224 195 F CB -0.310 38.544 39.000 -0.244 0.000 0.991 195 F HN 0.144 nan 8.300 nan 0.000 0.471 196 E N 0.036 119.986 120.200 -0.417 0.000 2.160 196 E HA -0.227 4.132 4.350 0.014 0.000 0.195 196 E C 2.087 178.444 176.600 -0.404 0.000 0.991 196 E CA 1.449 57.548 56.400 -0.502 0.000 0.810 196 E CB -0.191 29.403 29.700 -0.176 0.000 0.742 196 E HN 0.604 nan 8.360 nan 0.000 0.466 197 E N -0.107 119.931 120.200 -0.270 0.000 2.150 197 E HA -0.148 4.210 4.350 0.014 0.000 0.193 197 E C 1.930 178.389 176.600 -0.235 0.000 0.985 197 E CA 0.808 57.089 56.400 -0.199 0.000 0.814 197 E CB 0.049 29.676 29.700 -0.122 0.000 0.752 197 E HN 0.271 nan 8.360 nan 0.000 0.466 198 M N 0.231 119.645 119.600 -0.309 0.000 2.236 198 M HA -0.100 4.389 4.480 0.014 0.000 0.266 198 M C 2.016 178.077 176.300 -0.397 0.000 1.070 198 M CA 0.724 55.845 55.300 -0.298 0.000 1.137 198 M CB 0.042 32.487 32.600 -0.259 0.000 1.378 198 M HN -0.005 nan 8.290 nan 0.000 0.426 199 N N 0.348 118.648 118.700 -0.667 0.000 2.058 199 N HA -0.144 4.605 4.740 0.014 0.000 0.191 199 N C 1.648 176.934 175.510 -0.374 0.000 1.037 199 N CA 1.973 54.604 53.050 -0.698 0.000 0.848 199 N CB -0.360 37.514 38.487 -1.022 0.000 1.021 199 N HN 0.291 nan 8.380 nan 0.000 0.422 200 V N -1.083 118.648 119.914 -0.306 0.000 2.287 200 V HA -0.185 3.943 4.120 0.014 0.000 0.248 200 V C 1.735 177.757 176.094 -0.120 0.000 1.053 200 V CA 2.192 64.388 62.300 -0.173 0.000 1.027 200 V CB -0.823 30.914 31.823 -0.144 0.000 0.646 200 V HN 0.121 nan 8.190 nan 0.000 0.447 201 D N 0.508 120.829 120.400 -0.132 0.000 2.097 201 D HA -0.067 4.581 4.640 0.014 0.000 0.195 201 D C 2.189 178.452 176.300 -0.062 0.000 0.989 201 D CA 1.869 55.815 54.000 -0.089 0.000 0.827 201 D CB -0.197 40.547 40.800 -0.094 0.000 0.966 201 D HN 0.484 nan 8.370 nan 0.000 0.456 202 L N 0.791 121.980 121.223 -0.057 0.000 2.217 202 L HA -0.127 4.221 4.340 0.014 0.000 0.211 202 L C 2.504 179.438 176.870 0.106 0.000 1.107 202 L CA 0.692 55.551 54.840 0.032 0.000 0.783 202 L CB -0.191 41.952 42.059 0.141 0.000 0.919 202 L HN -0.034 nan 8.230 nan 0.000 0.442 203 Q N -0.039 119.809 119.800 0.080 0.000 2.167 203 Q HA -0.203 4.145 4.340 0.014 0.000 0.202 203 Q C 1.946 177.971 176.000 0.042 0.000 0.970 203 Q CA 1.307 57.168 55.803 0.097 0.000 0.855 203 Q CB 0.011 28.773 28.738 0.040 0.000 0.911 203 Q HN 0.587 nan 8.270 nan 0.000 0.438 204 E N 0.758 120.964 120.200 0.011 0.000 2.072 204 E HA -0.121 4.237 4.350 0.014 0.000 0.190 204 E C 1.849 178.455 176.600 0.010 0.000 0.982 204 E CA 0.795 57.199 56.400 0.007 0.000 0.803 204 E CB 0.162 29.856 29.700 -0.010 0.000 0.755 204 E HN 0.348 nan 8.360 nan 0.000 0.453 205 E N 0.187 120.384 120.200 -0.005 0.000 2.122 205 E HA -0.065 4.294 4.350 0.014 0.000 0.190 205 E C 2.126 178.719 176.600 -0.012 0.000 0.977 205 E CA 0.383 56.771 56.400 -0.020 0.000 0.820 205 E CB 0.130 29.799 29.700 -0.051 0.000 0.770 205 E HN 0.207 nan 8.360 nan 0.000 0.462 206 L N 0.859 122.070 121.223 -0.020 0.000 2.027 206 L HA -0.107 4.242 4.340 0.014 0.000 0.206 206 L C -0.616 176.302 176.870 0.080 0.000 1.074 206 L CA 1.119 55.950 54.840 -0.014 0.000 0.745 206 L CB -1.438 40.545 42.059 -0.126 0.000 0.898 206 L HN 0.084 nan 8.230 nan 0.000 0.433 207 P HA -0.191 nan 4.420 nan 0.000 0.216 207 P C 1.898 179.313 177.300 0.191 0.000 1.150 207 P CA 1.680 64.866 63.100 0.145 0.000 0.837 207 P CB 0.030 31.785 31.700 0.090 0.000 0.786 208 S N -1.315 114.456 115.700 0.118 0.000 2.387 208 S HA -0.101 4.377 4.470 0.014 0.000 0.226 208 S C 1.791 176.459 174.600 0.113 0.000 1.026 208 S CA 0.601 58.860 58.200 0.099 0.000 0.972 208 S CB -0.972 62.260 63.200 0.054 0.000 0.814 208 S HN -0.078 nan 8.310 nan 0.000 0.477 209 L N 1.732 123.021 121.223 0.111 0.000 2.027 209 L HA 0.077 4.425 4.340 0.014 0.000 0.206 209 L C 2.115 179.135 176.870 0.250 0.000 1.074 209 L CA 1.987 56.894 54.840 0.110 0.000 0.745 209 L CB -1.168 40.892 42.059 0.002 0.000 0.898 209 L HN 0.655 nan 8.230 nan 0.000 0.433 210 W N 0.427 121.785 121.300 0.096 0.000 2.335 210 W HA -0.298 4.371 4.660 0.015 0.000 0.311 210 W C 2.086 178.682 176.519 0.127 0.000 1.213 210 W CA 1.639 59.059 57.345 0.125 0.000 1.274 210 W CB -0.236 29.278 29.460 0.089 0.000 1.148 210 W HN 0.323 nan 8.180 nan 0.000 0.498 211 N N 0.697 119.467 118.700 0.118 0.000 2.104 211 N HA -0.204 4.545 4.740 0.014 0.000 0.190 211 N C 1.895 177.395 175.510 -0.017 0.000 1.024 211 N CA 2.399 55.439 53.050 -0.016 0.000 0.853 211 N CB -1.064 37.468 38.487 0.075 0.000 1.008 211 N HN 0.217 nan 8.380 nan 0.000 0.424 212 S N 0.848 116.596 115.700 0.079 0.000 2.555 212 S HA -0.064 4.415 4.470 0.014 0.000 0.230 212 S C 1.770 176.481 174.600 0.185 0.000 0.978 212 S CA 0.214 58.494 58.200 0.132 0.000 0.934 212 S CB -0.066 63.241 63.200 0.179 0.000 0.766 212 S HN 0.343 nan 8.310 nan 0.000 0.533 213 R N 1.250 121.831 120.500 0.134 0.000 2.091 213 R HA -0.075 4.274 4.340 0.014 0.000 0.238 213 R C 1.708 178.110 176.300 0.170 0.000 1.136 213 R CA 1.828 58.050 56.100 0.203 0.000 0.959 213 R CB -0.793 29.494 30.300 -0.021 0.000 0.856 213 R HN 0.399 nan 8.270 nan 0.000 0.437 214 V N 1.018 120.933 119.914 0.002 0.000 2.307 214 V HA -0.132 3.997 4.120 0.014 0.000 0.245 214 V C 2.595 178.720 176.094 0.052 0.000 1.045 214 V CA 2.049 64.341 62.300 -0.013 0.000 1.024 214 V CB -1.083 30.692 31.823 -0.079 0.000 0.651 214 V HN 0.679 nan 8.190 nan 0.000 0.449 215 G N -0.637 108.196 108.800 0.055 0.000 2.440 215 G HA2 -0.342 3.626 3.960 0.014 0.000 0.218 215 G HA3 -0.342 3.626 3.960 0.014 0.000 0.218 215 G C 1.568 176.501 174.900 0.054 0.000 1.154 215 G CA 1.173 46.305 45.100 0.054 0.000 0.767 215 G HN 0.496 nan 8.290 nan 0.000 0.552 216 F N 0.326 120.233 119.950 -0.072 0.000 2.146 216 F HA 0.014 4.550 4.527 0.014 0.000 0.298 216 F C 2.425 178.101 175.800 -0.205 0.000 1.096 216 F CA 0.944 58.802 58.000 -0.236 0.000 1.275 216 F CB -0.284 38.342 39.000 -0.623 0.000 1.008 216 F HN 0.168 nan 8.300 nan 0.000 0.480 217 Y N -0.099 119.985 120.300 -0.360 0.000 2.145 217 Y HA -0.200 4.359 4.550 0.015 0.000 0.286 217 Y C 2.584 178.409 175.900 -0.124 0.000 1.145 217 Y CA 1.910 59.845 58.100 -0.275 0.000 1.148 217 Y CB -1.005 37.412 38.460 -0.072 0.000 0.981 217 Y HN -0.097 nan 8.280 nan 0.000 0.507 218 V N 0.457 120.399 119.914 0.046 0.000 2.287 218 V HA -0.339 3.789 4.120 0.014 0.000 0.248 218 V C 1.916 177.987 176.094 -0.039 0.000 1.053 218 V CA 2.210 64.521 62.300 0.020 0.000 1.027 218 V CB -0.626 31.200 31.823 0.004 0.000 0.646 218 V HN 0.438 nan 8.190 nan 0.000 0.447 219 N N -0.221 118.410 118.700 -0.116 0.000 2.188 219 N HA -0.116 4.632 4.740 0.014 0.000 0.184 219 N C 1.917 177.286 175.510 -0.236 0.000 1.018 219 N CA 1.789 54.756 53.050 -0.140 0.000 0.858 219 N CB -0.660 37.755 38.487 -0.120 0.000 0.989 219 N HN 0.450 nan 8.380 nan 0.000 0.426 220 T N 0.272 114.559 114.554 -0.444 0.000 2.674 220 T HA -0.036 4.322 4.350 0.014 0.000 0.265 220 T C 1.627 176.030 174.700 -0.495 0.000 1.039 220 T CA 0.980 62.726 62.100 -0.590 0.000 1.150 220 T CB -0.408 67.847 68.868 -1.021 0.000 0.864 220 T HN 0.147 nan 8.240 nan 0.000 0.427 221 F N 1.415 121.199 119.950 -0.277 0.000 2.325 221 F HA 0.022 4.558 4.527 0.015 0.000 0.299 221 F C 2.748 178.476 175.800 -0.119 0.000 1.090 221 F CA 0.724 58.618 58.000 -0.177 0.000 1.392 221 F CB -0.275 38.646 39.000 -0.131 0.000 1.053 221 F HN 0.157 nan 8.300 nan 0.000 0.521 222 Q N -0.585 119.229 119.800 0.024 0.000 2.123 222 Q HA -0.131 4.218 4.340 0.014 0.000 0.199 222 Q C 2.363 178.345 176.000 -0.029 0.000 0.966 222 Q CA 1.554 57.359 55.803 0.003 0.000 0.845 222 Q CB -0.207 28.526 28.738 -0.009 0.000 0.907 222 Q HN 0.291 nan 8.270 nan 0.000 0.439 223 S N 0.925 116.576 115.700 -0.082 0.000 2.368 223 S HA -0.111 4.367 4.470 0.014 0.000 0.225 223 S C 1.950 176.509 174.600 -0.068 0.000 1.030 223 S CA 0.898 59.049 58.200 -0.082 0.000 0.999 223 S CB -0.163 62.966 63.200 -0.119 0.000 0.844 223 S HN 0.288 nan 8.310 nan 0.000 0.459 224 I N 1.640 122.142 120.570 -0.114 0.000 2.179 224 I HA -0.209 3.970 4.170 0.014 0.000 0.242 224 I C 2.701 178.833 176.117 0.026 0.000 1.088 224 I CA 1.190 62.446 61.300 -0.074 0.000 1.357 224 I CB -0.482 37.396 38.000 -0.203 0.000 1.051 224 I HN 0.272 nan 8.210 nan 0.000 0.409 225 A N 0.781 123.623 122.820 0.037 0.000 1.969 225 A HA -0.082 4.246 4.320 0.014 0.000 0.218 225 A C 2.398 180.015 177.584 0.055 0.000 1.169 225 A CA 1.748 53.827 52.037 0.070 0.000 0.635 225 A CB -1.269 17.773 19.000 0.071 0.000 0.810 225 A HN 0.472 nan 8.150 nan 0.000 0.445 226 G N 0.630 109.448 108.800 0.030 0.000 2.404 226 G HA2 -0.065 3.903 3.960 0.014 0.000 0.215 226 G HA3 -0.065 3.903 3.960 0.014 0.000 0.215 226 G C 1.466 176.384 174.900 0.030 0.000 1.174 226 G CA 1.213 46.327 45.100 0.023 0.000 0.780 226 G HN 0.811 nan 8.290 nan 0.000 0.537 227 L N -1.242 120.005 121.223 0.039 0.000 2.217 227 L HA 0.303 4.651 4.340 0.014 0.000 0.211 227 L C 2.170 179.072 176.870 0.054 0.000 1.107 227 L CA 1.682 56.555 54.840 0.055 0.000 0.783 227 L CB -0.585 41.518 42.059 0.073 0.000 0.919 227 L HN 0.166 nan 8.230 nan 0.000 0.442 228 E N 0.504 120.753 120.200 0.081 0.000 2.072 228 E HA -0.234 4.124 4.350 0.014 0.000 0.190 228 E C 2.037 178.703 176.600 0.110 0.000 0.982 228 E CA 1.081 57.519 56.400 0.063 0.000 0.803 228 E CB -0.157 29.674 29.700 0.220 0.000 0.755 228 E HN 0.709 nan 8.360 nan 0.000 0.453 229 E N 1.374 121.635 120.200 0.102 0.000 2.086 229 E HA -0.284 4.075 4.350 0.014 0.000 0.200 229 E C 2.035 178.644 176.600 0.014 0.000 1.012 229 E CA 1.335 57.777 56.400 0.070 0.000 0.812 229 E CB -0.117 29.606 29.700 0.038 0.000 0.743 229 E HN 0.176 nan 8.360 nan 0.000 0.453 230 N N -0.574 118.121 118.700 -0.009 0.000 2.216 230 N HA -0.155 4.594 4.740 0.014 0.000 0.183 230 N C 2.003 177.446 175.510 -0.112 0.000 1.017 230 N CA 0.944 53.967 53.050 -0.044 0.000 0.861 230 N CB -0.212 38.262 38.487 -0.021 0.000 0.986 230 N HN 0.180 nan 8.380 nan 0.000 0.428 231 F N 2.344 122.101 119.950 -0.323 0.000 2.075 231 F HA -0.171 4.359 4.527 0.006 0.000 0.297 231 F C 2.469 177.951 175.800 -0.530 0.000 1.113 231 F CA 1.647 59.312 58.000 -0.558 0.000 1.218 231 F CB -0.714 37.638 39.000 -1.080 0.000 0.984 231 F HN 0.135 nan 8.300 nan 0.000 0.472 232 H N 0.557 119.372 119.070 -0.425 0.000 2.357 232 H HA -0.082 4.485 4.556 0.017 0.000 0.301 232 H C 2.236 177.346 175.328 -0.363 0.000 1.082 232 H CA 1.621 57.397 56.048 -0.453 0.000 1.342 232 H CB -0.390 29.264 29.762 -0.181 0.000 1.389 232 H HN 0.348 nan 8.280 nan 0.000 0.511 233 K N 0.556 120.876 120.400 -0.134 0.000 2.032 233 K HA -0.137 4.191 4.320 0.014 0.000 0.209 233 K C 2.114 178.600 176.600 -0.191 0.000 1.048 233 K CA 1.175 57.385 56.287 -0.127 0.000 0.927 233 K CB 0.154 32.604 32.500 -0.083 0.000 0.712 233 K HN 0.217 nan 8.250 nan 0.000 0.441 234 E N 0.468 120.514 120.200 -0.257 0.000 2.106 234 E HA -0.170 4.188 4.350 0.014 0.000 0.192 234 E C 1.914 178.316 176.600 -0.330 0.000 0.984 234 E CA 0.980 57.227 56.400 -0.254 0.000 0.806 234 E CB -0.116 29.446 29.700 -0.230 0.000 0.750 234 E HN 0.197 nan 8.360 nan 0.000 0.458 235 M N 0.619 119.893 119.600 -0.543 0.000 2.175 235 M HA -0.079 4.409 4.480 0.014 0.000 0.264 235 M C 2.294 178.416 176.300 -0.297 0.000 1.063 235 M CA 1.244 56.217 55.300 -0.544 0.000 1.119 235 M CB -0.438 31.597 32.600 -0.942 0.000 1.377 235 M HN -0.039 nan 8.290 nan 0.000 0.415 236 S N 0.050 115.603 115.700 -0.245 0.000 2.374 236 S HA -0.211 4.267 4.470 0.014 0.000 0.227 236 S C 1.900 176.436 174.600 -0.107 0.000 1.037 236 S CA 1.804 59.921 58.200 -0.139 0.000 1.024 236 S CB -0.244 62.890 63.200 -0.111 0.000 0.861 236 S HN 0.627 nan 8.310 nan 0.000 0.456 237 K N 0.521 120.851 120.400 -0.117 0.000 2.057 237 K HA -0.001 4.327 4.320 0.014 0.000 0.207 237 K C 2.153 178.709 176.600 -0.073 0.000 1.049 237 K CA 1.370 57.606 56.287 -0.084 0.000 0.931 237 K CB -0.387 32.063 32.500 -0.083 0.000 0.714 237 K HN 0.388 nan 8.250 nan 0.000 0.440 238 L N 1.440 122.606 121.223 -0.096 0.000 2.093 238 L HA -0.180 4.168 4.340 0.014 0.000 0.208 238 L C 1.882 178.730 176.870 -0.037 0.000 1.085 238 L CA 0.892 55.692 54.840 -0.066 0.000 0.755 238 L CB -0.548 41.462 42.059 -0.081 0.000 0.904 238 L HN 0.240 nan 8.230 nan 0.000 0.435 239 N N -0.159 118.514 118.700 -0.046 0.000 2.188 239 N HA -0.220 4.528 4.740 0.014 0.000 0.184 239 N C 1.797 177.302 175.510 -0.008 0.000 1.018 239 N CA 0.990 54.032 53.050 -0.013 0.000 0.858 239 N CB -0.253 38.226 38.487 -0.015 0.000 0.989 239 N HN 0.427 nan 8.380 nan 0.000 0.426 240 Q N 0.809 120.596 119.800 -0.023 0.000 2.096 240 Q HA -0.101 4.247 4.340 0.014 0.000 0.204 240 Q C 1.194 177.191 176.000 -0.006 0.000 0.982 240 Q CA 1.220 57.013 55.803 -0.016 0.000 0.850 240 Q CB 0.059 28.782 28.738 -0.025 0.000 0.901 240 Q HN 0.284 nan 8.270 nan 0.000 0.422 241 N N 0.556 119.251 118.700 -0.008 0.000 2.104 241 N HA -0.175 4.574 4.740 0.014 0.000 0.190 241 N C 1.669 177.191 175.510 0.020 0.000 1.024 241 N CA 0.894 53.944 53.050 0.002 0.000 0.853 241 N CB -0.380 38.105 38.487 -0.004 0.000 1.008 241 N HN 0.219 nan 8.380 nan 0.000 0.424 242 L N 1.389 122.628 121.223 0.027 0.000 2.093 242 L HA -0.011 4.337 4.340 0.014 0.000 0.208 242 L C 1.762 178.663 176.870 0.051 0.000 1.085 242 L CA 1.513 56.384 54.840 0.052 0.000 0.755 242 L CB -0.861 41.235 42.059 0.062 0.000 0.904 242 L HN 0.051 nan 8.230 nan 0.000 0.435 243 N N -0.113 118.606 118.700 0.030 0.000 2.166 243 N HA -0.197 4.552 4.740 0.014 0.000 0.186 243 N C 1.531 177.051 175.510 0.017 0.000 1.019 243 N CA 1.529 54.591 53.050 0.021 0.000 0.856 243 N CB -0.190 38.302 38.487 0.009 0.000 0.993 243 N HN 0.427 nan 8.380 nan 0.000 0.426 244 D N -0.437 119.973 120.400 0.017 0.000 2.117 244 D HA -0.089 4.560 4.640 0.014 0.000 0.198 244 D C 1.903 178.219 176.300 0.027 0.000 0.982 244 D CA 0.746 54.755 54.000 0.015 0.000 0.828 244 D CB 0.090 40.896 40.800 0.011 0.000 0.967 244 D HN 0.080 nan 8.370 nan 0.000 0.464 245 V N 1.461 121.405 119.914 0.049 0.000 2.343 245 V HA -0.205 3.923 4.120 0.014 0.000 0.247 245 V C 2.650 178.793 176.094 0.081 0.000 1.051 245 V CA 1.086 63.436 62.300 0.083 0.000 1.036 245 V CB -0.379 31.519 31.823 0.124 0.000 0.654 245 V HN 0.189 nan 8.190 nan 0.000 0.451 246 L N -0.593 120.668 121.223 0.062 0.000 2.093 246 L HA -0.112 4.236 4.340 0.014 0.000 0.208 246 L C 2.458 179.303 176.870 -0.041 0.000 1.085 246 L CA 0.892 55.738 54.840 0.010 0.000 0.755 246 L CB -0.560 41.507 42.059 0.014 0.000 0.904 246 L HN 0.192 nan 8.230 nan 0.000 0.435 247 V N 0.306 120.207 119.914 -0.022 0.000 2.469 247 V HA -0.213 3.915 4.120 0.014 0.000 0.251 247 V C 2.227 178.297 176.094 -0.041 0.000 1.064 247 V CA 1.880 64.160 62.300 -0.034 0.000 1.066 247 V CB -0.986 30.826 31.823 -0.018 0.000 0.667 247 V HN 0.581 nan 8.190 nan 0.000 0.461 248 G N -0.898 107.888 108.800 -0.024 0.000 3.210 248 G HA2 0.199 4.167 3.960 0.014 0.000 0.220 248 G HA3 0.199 4.167 3.960 0.014 0.000 0.220 248 G C 0.280 175.149 174.900 -0.052 0.000 1.200 248 G CA -0.043 45.044 45.100 -0.023 0.000 0.834 248 G HN 0.225 nan 8.290 nan 0.000 0.524 249 L N 0.000 121.153 121.223 -0.116 0.000 2.949 249 L HA 0.000 4.348 4.340 0.014 0.000 0.249 249 L CA 0.000 54.703 54.840 -0.228 0.000 0.813 249 L CB 0.000 41.804 42.059 -0.425 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502