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 3a28_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKVAMVTGGA QGIGRGISEK LAADGFDIAV ADLPQQEEQA AETIKLIEAA DATA SEQUENCE DQKAVFVGLD VTDKANFDSA IDEAAEKLGG FDVLVNNAGI AQIKPLLEVT DATA SEQUENCE EEDLKQIYSV NVFSVFFGIQ AASRKFDELG VKGKIINAAS IAAIQGFPIL DATA SEQUENCE SAYSTTKFAV RGLTQAAAQE LAPKGHTVNA YAPGIVGTGM WEQIDAELSK DATA SEQUENCE INGKPIGENF KEYSSSIALG RPSVPEDVAG LVSFLASENS NYVTGQVMLV DATA SEQUENCE DGGMLYN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.561 174.600 -0.065 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 2 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 3 K N 1.264 121.560 120.400 -0.173 0.000 2.380 3 K HA 0.401 4.722 4.320 0.001 0.000 0.267 3 K C -0.599 176.050 176.600 0.081 0.000 0.990 3 K CA 0.034 56.226 56.287 -0.158 0.000 0.946 3 K CB 0.468 32.601 32.500 -0.612 0.000 0.937 3 K HN 0.445 nan 8.250 nan 0.000 0.491 4 V N 1.309 121.339 119.914 0.192 0.000 2.540 4 V HA 0.599 4.719 4.120 0.001 0.000 0.302 4 V C -0.402 175.742 176.094 0.083 0.000 1.035 4 V CA -0.982 61.430 62.300 0.188 0.000 0.873 4 V CB 1.647 33.550 31.823 0.134 0.000 0.992 4 V HN 0.850 nan 8.190 nan 0.000 0.428 5 A N 5.417 128.250 122.820 0.021 0.000 2.422 5 A HA 0.877 5.197 4.320 0.001 0.000 0.302 5 A C -0.812 176.702 177.584 -0.116 0.000 1.041 5 A CA -0.589 51.319 52.037 -0.215 0.000 0.708 5 A CB 1.848 20.579 19.000 -0.448 0.000 1.257 5 A HN 0.927 nan 8.150 nan 0.000 0.414 6 M N 3.064 122.598 119.600 -0.110 0.000 2.300 6 M HA 0.643 5.123 4.480 0.001 0.000 0.348 6 M C -1.778 174.543 176.300 0.036 0.000 1.151 6 M CA -0.492 54.852 55.300 0.072 0.000 1.046 6 M CB 1.270 34.061 32.600 0.319 0.000 1.647 6 M HN 0.365 nan 8.290 nan 0.000 0.451 7 V N 4.318 124.249 119.914 0.029 0.000 2.325 7 V HA 0.293 4.413 4.120 0.001 0.000 0.280 7 V C 0.228 176.342 176.094 0.033 0.000 1.016 7 V CA -0.731 61.585 62.300 0.027 0.000 0.818 7 V CB 1.178 33.002 31.823 0.000 0.000 1.019 7 V HN 0.972 nan 8.190 nan 0.000 0.434 8 T N 0.966 115.552 114.554 0.053 0.000 2.898 8 T HA 0.473 4.824 4.350 0.001 0.000 0.301 8 T C 1.237 175.955 174.700 0.030 0.000 1.049 8 T CA 0.524 62.628 62.100 0.007 0.000 1.095 8 T CB 1.284 70.154 68.868 0.003 0.000 0.976 8 T HN 1.875 nan 8.240 nan 0.000 0.539 9 G N 1.176 109.984 108.800 0.014 0.000 2.225 9 G HA2 -0.174 3.786 3.960 0.001 0.000 0.267 9 G HA3 -0.174 3.786 3.960 0.001 0.000 0.267 9 G C 0.875 175.811 174.900 0.059 0.000 1.024 9 G CA 0.241 45.367 45.100 0.044 0.000 0.784 9 G HN 1.476 nan 8.290 nan 0.000 0.507 10 G N -0.520 108.314 108.800 0.057 0.000 2.920 10 G HA2 0.397 4.358 3.960 0.001 0.000 0.208 10 G HA3 0.397 4.358 3.960 0.001 0.000 0.208 10 G C 1.664 176.616 174.900 0.088 0.000 1.159 10 G CA 1.540 46.679 45.100 0.064 0.000 0.784 10 G HN 1.404 nan 8.290 nan 0.000 0.535 11 A N -0.224 122.664 122.820 0.114 0.000 2.019 11 A HA 0.231 4.552 4.320 0.001 0.000 0.219 11 A C 1.321 178.942 177.584 0.062 0.000 1.164 11 A CA 1.606 53.711 52.037 0.114 0.000 0.644 11 A CB -0.141 18.938 19.000 0.131 0.000 0.805 11 A HN 0.624 nan 8.150 nan 0.000 0.449 12 Q N -4.936 114.896 119.800 0.053 0.000 2.832 12 Q HA 0.495 4.835 4.340 0.001 0.000 0.322 12 Q C 0.548 176.572 176.000 0.039 0.000 0.842 12 Q CA -0.620 55.205 55.803 0.037 0.000 0.780 12 Q CB 0.026 28.779 28.738 0.026 0.000 1.411 12 Q HN 1.211 nan 8.270 nan 0.000 0.490 13 G N 0.848 109.667 108.800 0.033 0.000 2.634 13 G HA2 -0.364 3.596 3.960 0.001 0.000 0.309 13 G HA3 -0.364 3.596 3.960 0.001 0.000 0.309 13 G C 0.770 175.697 174.900 0.044 0.000 1.265 13 G CA 0.742 45.867 45.100 0.042 0.000 0.998 13 G HN 0.786 nan 8.290 nan 0.000 0.551 14 I N 1.645 122.252 120.570 0.063 0.000 2.208 14 I HA -0.111 4.059 4.170 0.001 0.000 0.245 14 I C 3.134 179.272 176.117 0.034 0.000 1.097 14 I CA 1.842 63.176 61.300 0.057 0.000 1.363 14 I CB -0.890 37.177 38.000 0.112 0.000 1.051 14 I HN 0.629 nan 8.210 nan 0.000 0.413 15 G N 0.790 109.623 108.800 0.056 0.000 2.440 15 G HA2 -0.296 3.664 3.960 0.001 0.000 0.218 15 G HA3 -0.296 3.664 3.960 0.001 0.000 0.218 15 G C 1.792 176.707 174.900 0.025 0.000 1.154 15 G CA 0.856 45.983 45.100 0.045 0.000 0.767 15 G HN 0.325 nan 8.290 nan 0.000 0.552 16 R N 0.287 120.805 120.500 0.030 0.000 2.066 16 R HA 0.013 4.354 4.340 0.001 0.000 0.232 16 R C 2.754 179.060 176.300 0.011 0.000 1.131 16 R CA 1.615 57.730 56.100 0.026 0.000 0.955 16 R CB -0.801 29.516 30.300 0.028 0.000 0.851 16 R HN 0.281 nan 8.270 nan 0.000 0.432 17 G N 1.323 110.125 108.800 0.004 0.000 2.446 17 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 17 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 17 G C 1.510 176.393 174.900 -0.029 0.000 1.168 17 G CA 1.016 46.111 45.100 -0.008 0.000 0.771 17 G HN 0.293 nan 8.290 nan 0.000 0.551 18 I N 0.915 121.454 120.570 -0.052 0.000 2.179 18 I HA -0.193 3.977 4.170 0.001 0.000 0.242 18 I C 3.048 179.127 176.117 -0.063 0.000 1.088 18 I CA 1.212 62.457 61.300 -0.090 0.000 1.357 18 I CB -0.235 37.685 38.000 -0.133 0.000 1.051 18 I HN 0.111 nan 8.210 nan 0.000 0.409 19 S N 0.014 115.695 115.700 -0.033 0.000 2.370 19 S HA -0.269 4.201 4.470 0.001 0.000 0.226 19 S C 1.955 176.559 174.600 0.007 0.000 1.033 19 S CA 1.632 59.824 58.200 -0.012 0.000 1.011 19 S CB -0.326 62.883 63.200 0.014 0.000 0.852 19 S HN 0.483 nan 8.310 nan 0.000 0.457 20 E N 0.851 121.056 120.200 0.009 0.000 2.072 20 E HA -0.210 4.141 4.350 0.001 0.000 0.191 20 E C 2.032 178.646 176.600 0.023 0.000 0.985 20 E CA 1.124 57.536 56.400 0.019 0.000 0.801 20 E CB -0.037 29.673 29.700 0.015 0.000 0.750 20 E HN 0.190 nan 8.360 nan 0.000 0.452 21 K N 0.864 121.269 120.400 0.008 0.000 2.026 21 K HA -0.092 4.228 4.320 0.001 0.000 0.208 21 K C 2.139 178.765 176.600 0.044 0.000 1.048 21 K CA 1.236 57.532 56.287 0.015 0.000 0.929 21 K CB -0.445 32.049 32.500 -0.010 0.000 0.713 21 K HN 0.162 nan 8.250 nan 0.000 0.439 22 L N 0.091 121.325 121.223 0.019 0.000 2.083 22 L HA -0.151 4.189 4.340 0.001 0.000 0.209 22 L C 2.458 179.458 176.870 0.216 0.000 1.083 22 L CA 1.297 56.181 54.840 0.073 0.000 0.752 22 L CB -0.735 41.230 42.059 -0.157 0.000 0.899 22 L HN 0.296 nan 8.230 nan 0.000 0.433 23 A N 0.210 123.105 122.820 0.124 0.000 1.902 23 A HA -0.157 4.163 4.320 0.001 0.000 0.217 23 A C 2.550 180.193 177.584 0.098 0.000 1.181 23 A CA 1.688 53.797 52.037 0.120 0.000 0.623 23 A CB -0.626 18.419 19.000 0.074 0.000 0.818 23 A HN 0.399 nan 8.150 nan 0.000 0.443 24 A N -0.178 122.689 122.820 0.078 0.000 1.972 24 A HA -0.161 4.159 4.320 0.001 0.000 0.219 24 A C 1.601 179.225 177.584 0.066 0.000 1.169 24 A CA 1.787 53.859 52.037 0.058 0.000 0.635 24 A CB -0.476 18.551 19.000 0.045 0.000 0.810 24 A HN 0.443 nan 8.150 nan 0.000 0.446 25 D N -1.529 118.940 120.400 0.114 0.000 2.347 25 D HA 0.206 4.846 4.640 0.001 0.000 0.215 25 D C 1.382 177.698 176.300 0.026 0.000 0.976 25 D CA 1.285 55.354 54.000 0.115 0.000 0.884 25 D CB 0.184 41.127 40.800 0.238 0.000 0.915 25 D HN 0.629 nan 8.370 nan 0.000 0.526 26 G N -0.320 108.494 108.800 0.023 0.000 2.205 26 G HA2 -0.203 3.757 3.960 0.001 0.000 0.180 26 G HA3 -0.203 3.757 3.960 0.001 0.000 0.180 26 G C 0.045 174.843 174.900 -0.170 0.000 1.004 26 G CA -0.666 44.373 45.100 -0.102 0.000 0.670 26 G HN 0.174 nan 8.290 nan 0.000 0.496 27 F N 1.814 121.757 119.950 -0.012 0.000 2.375 27 F HA 0.569 5.097 4.527 0.001 0.000 0.333 27 F C 0.620 176.417 175.800 -0.004 0.000 1.104 27 F CA -0.594 57.396 58.000 -0.016 0.000 1.149 27 F CB 0.864 39.847 39.000 -0.029 0.000 1.190 27 F HN -0.132 nan 8.300 nan 0.000 0.533 28 D N 2.350 122.863 120.400 0.189 0.000 2.264 28 D HA 0.392 5.032 4.640 0.001 0.000 0.249 28 D C -0.294 176.091 176.300 0.142 0.000 1.070 28 D CA 0.078 54.154 54.000 0.126 0.000 0.912 28 D CB 1.185 42.042 40.800 0.094 0.000 1.193 28 D HN 0.074 nan 8.370 nan 0.000 0.427 29 I N 0.863 121.494 120.570 0.102 0.000 2.509 29 I HA 0.413 4.583 4.170 0.001 0.000 0.293 29 I C -0.181 175.979 176.117 0.073 0.000 1.020 29 I CA -1.025 60.322 61.300 0.078 0.000 1.088 29 I CB 1.383 39.418 38.000 0.058 0.000 1.267 29 I HN 0.268 nan 8.210 nan 0.000 0.430 30 A N 6.533 129.393 122.820 0.068 0.000 2.280 30 A HA 0.580 4.901 4.320 0.001 0.000 0.320 30 A C -0.330 177.265 177.584 0.019 0.000 1.366 30 A CA -0.471 51.601 52.037 0.058 0.000 0.938 30 A CB 0.331 19.398 19.000 0.110 0.000 1.157 30 A HN 0.435 nan 8.150 nan 0.000 0.536 31 V N 2.868 122.786 119.914 0.006 0.000 2.372 31 V HA 0.436 4.556 4.120 0.001 0.000 0.261 31 V C 0.756 176.739 176.094 -0.185 0.000 1.055 31 V CA 0.142 62.443 62.300 0.002 0.000 0.930 31 V CB 0.404 32.307 31.823 0.134 0.000 1.031 31 V HN 0.939 nan 8.190 nan 0.000 0.479 32 A N 4.536 127.251 122.820 -0.175 0.000 2.271 32 A HA 0.750 5.071 4.320 0.001 0.000 0.317 32 A C -0.341 177.113 177.584 -0.218 0.000 1.245 32 A CA -0.328 51.520 52.037 -0.316 0.000 0.857 32 A CB 0.749 19.614 19.000 -0.226 0.000 1.175 32 A HN 0.757 nan 8.150 nan 0.000 0.512 33 D N 1.439 121.681 120.400 -0.264 0.000 2.665 33 D HA 0.319 4.959 4.640 0.001 0.000 0.287 33 D C -0.703 175.650 176.300 0.088 0.000 1.266 33 D CA -0.449 53.554 54.000 0.006 0.000 0.830 33 D CB 1.136 42.068 40.800 0.220 0.000 1.356 33 D HN 0.436 nan 8.370 nan 0.000 0.437 34 L N 1.969 123.264 121.223 0.119 0.000 2.514 34 L HA 0.087 4.428 4.340 0.001 0.000 0.280 34 L C -1.284 175.738 176.870 0.252 0.000 1.223 34 L CA -0.921 53.992 54.840 0.122 0.000 0.864 34 L CB 0.122 42.225 42.059 0.072 0.000 1.118 34 L HN 0.334 nan 8.230 nan 0.000 0.494 35 P HA -0.257 nan 4.420 nan 0.000 0.216 35 P C 1.302 178.650 177.300 0.079 0.000 1.154 35 P CA 1.415 64.649 63.100 0.223 0.000 0.865 35 P CB 0.011 31.786 31.700 0.124 0.000 0.789 36 Q N -0.845 118.984 119.800 0.048 0.000 2.297 36 Q HA -0.204 4.136 4.340 0.001 0.000 0.208 36 Q C 1.605 177.583 176.000 -0.037 0.000 0.981 36 Q CA 1.090 56.891 55.803 -0.002 0.000 0.876 36 Q CB -0.907 27.835 28.738 0.007 0.000 0.921 36 Q HN 0.309 nan 8.270 nan 0.000 0.446 37 Q N 0.619 120.414 119.800 -0.008 0.000 2.403 37 Q HA -0.002 4.339 4.340 0.001 0.000 0.203 37 Q C 1.184 177.041 176.000 -0.238 0.000 0.932 37 Q CA 0.407 56.187 55.803 -0.040 0.000 0.945 37 Q CB 0.452 29.236 28.738 0.077 0.000 1.045 37 Q HN 0.617 nan 8.270 nan 0.000 0.511 38 E N 1.306 121.180 120.200 -0.544 0.000 2.085 38 E HA -0.239 4.111 4.350 0.001 0.000 0.194 38 E C 0.994 177.287 176.600 -0.511 0.000 0.994 38 E CA 1.341 57.091 56.400 -1.083 0.000 0.801 38 E CB 0.368 29.437 29.700 -1.052 0.000 0.743 38 E HN 0.216 nan 8.360 nan 0.000 0.453 39 E N 0.273 120.299 120.200 -0.290 0.000 2.085 39 E HA -0.244 4.107 4.350 0.001 0.000 0.194 39 E C 1.931 178.456 176.600 -0.125 0.000 0.994 39 E CA 1.457 57.755 56.400 -0.170 0.000 0.801 39 E CB -0.199 29.433 29.700 -0.113 0.000 0.743 39 E HN 0.189 nan 8.360 nan 0.000 0.453 40 Q N 0.353 120.087 119.800 -0.110 0.000 2.124 40 Q HA -0.020 4.320 4.340 0.001 0.000 0.202 40 Q C 1.819 177.792 176.000 -0.044 0.000 0.977 40 Q CA 1.725 57.492 55.803 -0.059 0.000 0.850 40 Q CB -0.409 28.309 28.738 -0.034 0.000 0.901 40 Q HN 0.256 nan 8.270 nan 0.000 0.429 41 A N -0.091 122.687 122.820 -0.070 0.000 2.172 41 A HA 0.140 4.460 4.320 0.001 0.000 0.216 41 A C 2.158 179.737 177.584 -0.009 0.000 1.154 41 A CA 1.160 53.197 52.037 -0.000 0.000 0.701 41 A CB -0.842 18.205 19.000 0.078 0.000 0.789 41 A HN 0.495 nan 8.150 nan 0.000 0.465 42 A N -0.127 122.660 122.820 -0.056 0.000 1.917 42 A HA -0.207 4.114 4.320 0.001 0.000 0.219 42 A C 2.030 179.611 177.584 -0.006 0.000 1.182 42 A CA 1.899 53.914 52.037 -0.035 0.000 0.633 42 A CB -0.382 18.588 19.000 -0.050 0.000 0.819 42 A HN 0.419 nan 8.150 nan 0.000 0.448 43 E N -0.339 119.858 120.200 -0.005 0.000 2.031 43 E HA -0.125 4.225 4.350 0.001 0.000 0.193 43 E C 2.259 178.870 176.600 0.018 0.000 0.994 43 E CA 1.774 58.176 56.400 0.005 0.000 0.800 43 E CB -0.867 28.834 29.700 0.002 0.000 0.752 43 E HN 0.595 nan 8.360 nan 0.000 0.447 44 T N 1.645 116.216 114.554 0.028 0.000 2.665 44 T HA -0.168 4.183 4.350 0.001 0.000 0.268 44 T C 2.108 176.836 174.700 0.047 0.000 1.035 44 T CA 1.536 63.661 62.100 0.042 0.000 1.151 44 T CB -0.313 68.593 68.868 0.062 0.000 0.862 44 T HN 0.155 nan 8.240 nan 0.000 0.438 45 I N 0.686 121.288 120.570 0.054 0.000 2.286 45 I HA -0.170 4.001 4.170 0.001 0.000 0.248 45 I C 2.627 178.768 176.117 0.040 0.000 1.115 45 I CA 1.245 62.579 61.300 0.057 0.000 1.392 45 I CB -0.296 37.742 38.000 0.063 0.000 1.065 45 I HN 0.211 nan 8.210 nan 0.000 0.418 46 K N 1.390 121.807 120.400 0.028 0.000 2.057 46 K HA -0.153 4.167 4.320 0.001 0.000 0.206 46 K C 2.169 178.783 176.600 0.023 0.000 1.050 46 K CA 1.277 57.577 56.287 0.021 0.000 0.935 46 K CB -0.032 32.476 32.500 0.013 0.000 0.715 46 K HN 0.261 nan 8.250 nan 0.000 0.439 47 L N 0.844 122.081 121.223 0.024 0.000 2.083 47 L HA -0.179 4.161 4.340 0.001 0.000 0.209 47 L C 2.387 179.274 176.870 0.029 0.000 1.083 47 L CA 1.059 55.913 54.840 0.023 0.000 0.752 47 L CB -0.353 41.719 42.059 0.022 0.000 0.899 47 L HN 0.211 nan 8.230 nan 0.000 0.433 48 I N -0.309 120.283 120.570 0.036 0.000 2.202 48 I HA -0.255 3.915 4.170 0.001 0.000 0.242 48 I C 2.334 178.475 176.117 0.040 0.000 1.091 48 I CA 1.341 62.667 61.300 0.043 0.000 1.368 48 I CB -0.279 37.752 38.000 0.052 0.000 1.058 48 I HN 0.233 nan 8.210 nan 0.000 0.410 49 E N 0.804 121.026 120.200 0.036 0.000 2.268 49 E HA -0.157 4.194 4.350 0.001 0.000 0.195 49 E C 2.175 178.790 176.600 0.025 0.000 0.995 49 E CA 0.918 57.337 56.400 0.031 0.000 0.836 49 E CB -0.082 29.636 29.700 0.030 0.000 0.763 49 E HN 0.503 nan 8.360 nan 0.000 0.491 50 A N 0.813 123.647 122.820 0.024 0.000 2.119 50 A HA 0.073 4.393 4.320 0.001 0.000 0.217 50 A C 2.065 179.661 177.584 0.020 0.000 1.153 50 A CA 1.124 53.173 52.037 0.019 0.000 0.692 50 A CB -0.037 18.973 19.000 0.017 0.000 0.799 50 A HN 0.227 nan 8.150 nan 0.000 0.458 51 A N -0.879 121.955 122.820 0.024 0.000 2.415 51 A HA 0.361 4.682 4.320 0.001 0.000 0.248 51 A C 0.203 177.801 177.584 0.023 0.000 1.299 51 A CA 0.405 52.457 52.037 0.025 0.000 0.899 51 A CB -0.197 18.823 19.000 0.033 0.000 0.997 51 A HN 0.338 nan 8.150 nan 0.000 0.506 52 D N -0.015 120.398 120.400 0.021 0.000 2.723 52 D HA -0.106 4.535 4.640 0.001 0.000 0.236 52 D C -0.313 176.000 176.300 0.022 0.000 1.138 52 D CA 1.141 55.152 54.000 0.018 0.000 0.676 52 D CB -0.616 40.192 40.800 0.012 0.000 1.069 52 D HN 0.503 nan 8.370 nan 0.000 0.430 53 Q N -0.397 119.421 119.800 0.031 0.000 2.458 53 Q HA 0.456 4.796 4.340 0.001 0.000 0.282 53 Q C 0.378 176.404 176.000 0.043 0.000 1.106 53 Q CA -0.590 55.236 55.803 0.038 0.000 0.814 53 Q CB 1.692 30.462 28.738 0.053 0.000 1.425 53 Q HN 0.045 nan 8.270 nan 0.000 0.437 54 K N 0.531 120.960 120.400 0.049 0.000 2.205 54 K HA 0.697 5.017 4.320 0.001 0.000 0.279 54 K C -0.775 175.864 176.600 0.064 0.000 1.027 54 K CA -0.254 56.065 56.287 0.053 0.000 0.932 54 K CB 1.163 33.695 32.500 0.053 0.000 1.032 54 K HN 0.605 nan 8.250 nan 0.000 0.466 55 A N 2.133 124.992 122.820 0.064 0.000 2.422 55 A HA 0.622 4.943 4.320 0.001 0.000 0.302 55 A C -1.571 176.062 177.584 0.081 0.000 1.041 55 A CA -0.707 51.374 52.037 0.073 0.000 0.708 55 A CB 1.859 20.902 19.000 0.072 0.000 1.257 55 A HN 0.454 nan 8.150 nan 0.000 0.414 56 V N 2.890 122.857 119.914 0.088 0.000 2.808 56 V HA 0.681 4.801 4.120 0.001 0.000 0.308 56 V C -1.539 174.623 176.094 0.114 0.000 1.099 56 V CA -0.711 61.648 62.300 0.100 0.000 0.920 56 V CB 1.726 33.593 31.823 0.073 0.000 1.014 56 V HN 1.017 nan 8.190 nan 0.000 0.425 57 F N 6.621 126.586 119.950 0.024 0.000 2.412 57 F HA 0.695 5.222 4.527 0.001 0.000 0.348 57 F C -0.311 175.498 175.800 0.015 0.000 1.102 57 F CA -0.054 57.956 58.000 0.017 0.000 1.196 57 F CB 1.399 40.404 39.000 0.010 0.000 1.144 57 F HN 0.303 nan 8.300 nan 0.000 0.541 58 V N 6.060 125.418 119.914 -0.926 0.000 2.409 58 V HA 0.395 4.516 4.120 0.001 0.000 0.290 58 V C 0.411 175.991 176.094 -0.858 0.000 1.017 58 V CA -0.870 61.064 62.300 -0.610 0.000 0.841 58 V CB 1.122 32.759 31.823 -0.310 0.000 1.003 58 V HN 1.025 nan 8.190 nan 0.000 0.426 59 G N 4.511 113.035 108.800 -0.460 0.000 2.299 59 G HA2 0.426 4.387 3.960 0.001 0.000 0.256 59 G HA3 0.426 4.387 3.960 0.001 0.000 0.256 59 G C -0.908 173.880 174.900 -0.186 0.000 1.259 59 G CA 0.265 45.254 45.100 -0.185 0.000 0.943 59 G HN 0.682 nan 8.290 nan 0.000 0.479 60 L N 2.012 123.126 121.223 -0.182 0.000 2.565 60 L HA 0.513 4.853 4.340 0.001 0.000 0.261 60 L C -1.779 175.004 176.870 -0.146 0.000 0.932 60 L CA -0.896 53.827 54.840 -0.194 0.000 0.878 60 L CB 2.667 44.530 42.059 -0.327 0.000 1.333 60 L HN 0.424 nan 8.230 nan 0.000 0.409 61 D N 3.412 123.748 120.400 -0.106 0.000 2.460 61 D HA 0.217 4.857 4.640 0.001 0.000 0.232 61 D C 1.170 177.433 176.300 -0.061 0.000 1.079 61 D CA -0.109 53.860 54.000 -0.052 0.000 0.864 61 D CB 1.662 42.461 40.800 -0.002 0.000 1.048 61 D HN 0.497 nan 8.370 nan 0.000 0.523 62 V N 2.272 122.124 119.914 -0.103 0.000 2.982 62 V HA -0.179 3.941 4.120 0.001 0.000 0.265 62 V C 1.712 177.967 176.094 0.268 0.000 1.122 62 V CA 2.145 64.412 62.300 -0.056 0.000 1.143 62 V CB -1.668 30.130 31.823 -0.040 0.000 0.726 62 V HN 0.644 nan 8.190 nan 0.000 0.507 63 T N -3.419 111.266 114.554 0.218 0.000 3.113 63 T HA 0.026 4.376 4.350 0.001 0.000 0.256 63 T C 0.700 175.630 174.700 0.384 0.000 1.131 63 T CA 0.621 62.925 62.100 0.341 0.000 1.074 63 T CB -0.313 68.678 68.868 0.204 0.000 0.944 63 T HN 0.554 nan 8.240 nan 0.000 0.516 64 D N 1.340 121.870 120.400 0.217 0.000 2.443 64 D HA 0.235 4.875 4.640 0.001 0.000 0.221 64 D C 0.946 177.231 176.300 -0.025 0.000 1.097 64 D CA -0.392 53.648 54.000 0.067 0.000 0.865 64 D CB 1.378 42.194 40.800 0.026 0.000 1.034 64 D HN 0.149 nan 8.370 nan 0.000 0.511 65 K N 2.846 123.011 120.400 -0.391 0.000 2.044 65 K HA -0.218 4.102 4.320 0.001 0.000 0.210 65 K C 1.639 178.119 176.600 -0.201 0.000 1.049 65 K CA 1.434 57.354 56.287 -0.613 0.000 0.927 65 K CB 0.057 31.884 32.500 -1.122 0.000 0.713 65 K HN 0.443 nan 8.250 nan 0.000 0.443 66 A N 1.370 124.089 122.820 -0.168 0.000 1.908 66 A HA -0.250 4.071 4.320 0.001 0.000 0.218 66 A C 1.902 179.464 177.584 -0.036 0.000 1.181 66 A CA 2.054 54.037 52.037 -0.090 0.000 0.627 66 A CB -0.946 18.007 19.000 -0.078 0.000 0.818 66 A HN 0.646 nan 8.150 nan 0.000 0.445 67 N N -1.886 116.801 118.700 -0.022 0.000 2.166 67 N HA -0.130 4.610 4.740 0.001 0.000 0.186 67 N C 1.677 177.202 175.510 0.026 0.000 1.019 67 N CA 1.099 54.139 53.050 -0.016 0.000 0.856 67 N CB -0.238 38.229 38.487 -0.034 0.000 0.993 67 N HN 0.557 nan 8.380 nan 0.000 0.426 68 F N 1.254 121.169 119.950 -0.058 0.000 2.146 68 F HA -0.180 4.348 4.527 0.001 0.000 0.298 68 F C 2.111 177.856 175.800 -0.092 0.000 1.096 68 F CA 0.797 58.772 58.000 -0.041 0.000 1.275 68 F CB 0.080 39.097 39.000 0.029 0.000 1.008 68 F HN 0.109 nan 8.300 nan 0.000 0.480 69 D N -0.282 120.191 120.400 0.122 0.000 2.117 69 D HA -0.169 4.471 4.640 0.001 0.000 0.197 69 D C 2.393 178.672 176.300 -0.035 0.000 0.987 69 D CA 1.817 55.808 54.000 -0.014 0.000 0.829 69 D CB -0.367 40.398 40.800 -0.059 0.000 0.961 69 D HN 0.326 nan 8.370 nan 0.000 0.460 70 S N 0.873 116.561 115.700 -0.021 0.000 2.383 70 S HA -0.031 4.440 4.470 0.001 0.000 0.227 70 S C 2.232 176.805 174.600 -0.045 0.000 1.026 70 S CA 1.093 59.269 58.200 -0.039 0.000 0.981 70 S CB -0.215 62.965 63.200 -0.033 0.000 0.818 70 S HN 0.225 nan 8.310 nan 0.000 0.472 71 A N 2.131 124.934 122.820 -0.028 0.000 1.877 71 A HA 0.084 4.405 4.320 0.001 0.000 0.216 71 A C 2.254 179.804 177.584 -0.056 0.000 1.186 71 A CA 1.496 53.503 52.037 -0.051 0.000 0.620 71 A CB -0.853 18.096 19.000 -0.085 0.000 0.822 71 A HN 0.575 nan 8.150 nan 0.000 0.443 72 I N -0.340 120.187 120.570 -0.071 0.000 2.394 72 I HA -0.191 3.979 4.170 0.001 0.000 0.251 72 I C 1.672 177.596 176.117 -0.323 0.000 1.136 72 I CA 1.201 62.318 61.300 -0.305 0.000 1.425 72 I CB -0.398 37.310 38.000 -0.488 0.000 1.079 72 I HN 0.282 nan 8.210 nan 0.000 0.425 73 D N 0.596 120.882 120.400 -0.189 0.000 2.097 73 D HA -0.225 4.415 4.640 0.001 0.000 0.197 73 D C 1.974 178.226 176.300 -0.079 0.000 0.984 73 D CA 1.189 55.108 54.000 -0.134 0.000 0.826 73 D CB -0.172 40.574 40.800 -0.090 0.000 0.973 73 D HN 0.391 nan 8.370 nan 0.000 0.460 74 E N 0.617 120.781 120.200 -0.059 0.000 2.077 74 E HA -0.169 4.181 4.350 0.001 0.000 0.193 74 E C 1.973 178.572 176.600 -0.001 0.000 0.989 74 E CA 1.120 57.504 56.400 -0.027 0.000 0.800 74 E CB 0.024 29.706 29.700 -0.030 0.000 0.746 74 E HN 0.153 nan 8.360 nan 0.000 0.452 75 A N 1.269 124.090 122.820 0.002 0.000 1.877 75 A HA -0.111 4.209 4.320 0.001 0.000 0.216 75 A C 2.441 180.104 177.584 0.131 0.000 1.186 75 A CA 1.938 54.026 52.037 0.086 0.000 0.620 75 A CB -0.925 18.178 19.000 0.173 0.000 0.822 75 A HN 0.432 nan 8.150 nan 0.000 0.443 76 A N -0.638 122.233 122.820 0.085 0.000 1.902 76 A HA -0.192 4.129 4.320 0.001 0.000 0.217 76 A C 2.108 179.743 177.584 0.086 0.000 1.181 76 A CA 1.831 53.944 52.037 0.127 0.000 0.623 76 A CB -0.463 18.555 19.000 0.030 0.000 0.818 76 A HN 0.603 nan 8.150 nan 0.000 0.443 77 E N -0.180 120.045 120.200 0.042 0.000 2.072 77 E HA -0.192 4.158 4.350 0.001 0.000 0.190 77 E C 1.860 178.486 176.600 0.045 0.000 0.982 77 E CA 1.372 57.793 56.400 0.035 0.000 0.803 77 E CB -0.085 29.624 29.700 0.015 0.000 0.755 77 E HN 0.382 nan 8.360 nan 0.000 0.453 78 K N 0.291 120.720 120.400 0.048 0.000 2.097 78 K HA 0.036 4.356 4.320 0.001 0.000 0.205 78 K C 2.016 178.653 176.600 0.062 0.000 1.050 78 K CA 0.781 57.098 56.287 0.050 0.000 0.938 78 K CB -0.055 32.474 32.500 0.049 0.000 0.718 78 K HN 0.167 nan 8.250 nan 0.000 0.442 79 L N -1.466 119.807 121.223 0.083 0.000 2.585 79 L HA 0.229 4.570 4.340 0.001 0.000 0.226 79 L C 0.803 177.725 176.870 0.086 0.000 1.113 79 L CA 0.320 55.214 54.840 0.090 0.000 0.876 79 L CB 0.076 42.205 42.059 0.116 0.000 1.072 79 L HN 0.392 nan 8.230 nan 0.000 0.468 80 G N 0.544 109.396 108.800 0.086 0.000 2.160 80 G HA2 -0.072 3.888 3.960 0.001 0.000 0.244 80 G HA3 -0.072 3.888 3.960 0.001 0.000 0.244 80 G C 0.336 175.295 174.900 0.098 0.000 1.022 80 G CA 0.039 45.186 45.100 0.078 0.000 0.741 80 G HN 0.716 nan 8.290 nan 0.000 0.508 81 G N -1.905 106.981 108.800 0.144 0.000 2.316 81 G HA2 0.622 4.582 3.960 0.001 0.000 0.296 81 G HA3 0.622 4.582 3.960 0.001 0.000 0.296 81 G C -1.514 173.572 174.900 0.310 0.000 1.399 81 G CA -0.036 45.174 45.100 0.183 0.000 0.833 81 G HN 1.470 nan 8.290 nan 0.000 0.565 82 F N 1.192 121.230 119.950 0.147 0.000 3.240 82 F HA 0.432 4.959 4.527 0.001 0.000 0.370 82 F C -0.371 175.623 175.800 0.323 0.000 1.271 82 F CA -0.814 57.311 58.000 0.208 0.000 1.224 82 F CB 1.562 40.661 39.000 0.165 0.000 1.624 82 F HN 0.424 nan 8.300 nan 0.000 0.658 83 D N 3.035 123.401 120.400 -0.057 0.000 2.473 83 D HA 0.247 4.888 4.640 0.001 0.000 0.230 83 D C -0.299 175.895 176.300 -0.177 0.000 1.097 83 D CA 0.687 54.645 54.000 -0.069 0.000 0.861 83 D CB 1.792 42.603 40.800 0.019 0.000 1.114 83 D HN 0.129 nan 8.370 nan 0.000 0.500 84 V N 1.597 121.355 119.914 -0.260 0.000 2.888 84 V HA 0.386 4.507 4.120 0.001 0.000 0.309 84 V C -1.314 174.599 176.094 -0.301 0.000 1.114 84 V CA -0.960 61.218 62.300 -0.204 0.000 0.940 84 V CB 3.088 34.734 31.823 -0.295 0.000 1.021 84 V HN -0.046 nan 8.190 nan 0.000 0.426 85 L N 4.829 126.031 121.223 -0.036 0.000 2.376 85 L HA 0.775 5.115 4.340 0.001 0.000 0.275 85 L C -0.925 175.985 176.870 0.067 0.000 0.987 85 L CA -0.176 54.698 54.840 0.057 0.000 0.828 85 L CB 1.966 44.148 42.059 0.204 0.000 1.249 85 L HN 0.441 nan 8.230 nan 0.000 0.409 86 V N 5.130 125.085 119.914 0.070 0.000 2.311 86 V HA 0.415 4.535 4.120 0.001 0.000 0.275 86 V C 0.032 176.219 176.094 0.154 0.000 1.022 86 V CA -0.652 61.709 62.300 0.102 0.000 0.830 86 V CB 0.945 32.803 31.823 0.057 0.000 1.012 86 V HN 0.712 nan 8.190 nan 0.000 0.452 87 N N 4.056 122.847 118.700 0.152 0.000 2.739 87 N HA 0.054 4.795 4.740 0.001 0.000 0.266 87 N C 0.896 176.474 175.510 0.113 0.000 1.168 87 N CA 0.123 53.264 53.050 0.153 0.000 1.055 87 N CB 0.525 39.080 38.487 0.114 0.000 1.393 87 N HN 0.724 nan 8.380 nan 0.000 0.514 88 N N 1.210 119.996 118.700 0.144 0.000 2.402 88 N HA 0.020 4.760 4.740 0.001 0.000 0.174 88 N C 0.311 175.879 175.510 0.098 0.000 1.027 88 N CA -0.082 53.064 53.050 0.160 0.000 0.891 88 N CB 0.235 38.841 38.487 0.200 0.000 1.016 88 N HN 0.375 nan 8.380 nan 0.000 0.439 89 A N -0.281 122.583 122.820 0.074 0.000 2.565 89 A HA 0.485 4.805 4.320 0.001 0.000 0.237 89 A C 0.633 178.241 177.584 0.039 0.000 1.053 89 A CA 0.795 52.861 52.037 0.048 0.000 0.755 89 A CB -0.603 18.409 19.000 0.020 0.000 0.980 89 A HN 0.488 nan 8.150 nan 0.000 0.506 90 G N 0.455 109.279 108.800 0.039 0.000 2.466 90 G HA2 0.572 4.532 3.960 0.001 0.000 0.291 90 G HA3 0.572 4.532 3.960 0.001 0.000 0.291 90 G C -0.875 174.055 174.900 0.050 0.000 1.460 90 G CA -0.133 44.988 45.100 0.035 0.000 0.791 90 G HN 1.631 nan 8.290 nan 0.000 0.505 91 I N -2.397 118.210 120.570 0.062 0.000 3.042 91 I HA 0.962 5.132 4.170 0.001 0.000 0.310 91 I C -0.088 176.095 176.117 0.110 0.000 1.117 91 I CA -1.522 59.806 61.300 0.047 0.000 1.003 91 I CB 2.217 40.222 38.000 0.009 0.000 1.228 91 I HN 0.980 nan 8.210 nan 0.000 0.443 92 A N 2.570 125.369 122.820 -0.035 0.000 2.354 92 A HA 0.816 5.137 4.320 0.001 0.000 0.321 92 A C -0.933 176.566 177.584 -0.143 0.000 1.125 92 A CA -0.620 51.298 52.037 -0.199 0.000 0.799 92 A CB 1.864 20.537 19.000 -0.545 0.000 1.293 92 A HN 0.815 nan 8.150 nan 0.000 0.452 93 Q N -0.199 119.518 119.800 -0.138 0.000 2.359 93 Q HA 0.597 4.938 4.340 0.001 0.000 0.274 93 Q C -1.904 174.019 176.000 -0.129 0.000 1.074 93 Q CA -0.576 55.173 55.803 -0.091 0.000 0.810 93 Q CB 2.528 31.259 28.738 -0.011 0.000 1.342 93 Q HN 0.590 nan 8.270 nan 0.000 0.427 94 I N 2.251 122.748 120.570 -0.121 0.000 2.468 94 I HA 0.454 4.624 4.170 0.001 0.000 0.284 94 I C -0.817 175.266 176.117 -0.057 0.000 1.038 94 I CA -0.194 61.036 61.300 -0.117 0.000 1.083 94 I CB 1.735 39.630 38.000 -0.176 0.000 1.223 94 I HN 0.397 nan 8.210 nan 0.000 0.443 95 K N 6.443 126.830 120.400 -0.020 0.000 2.600 95 K HA 0.479 4.799 4.320 0.001 0.000 0.262 95 K C -3.054 173.557 176.600 0.018 0.000 0.935 95 K CA -1.358 54.928 56.287 -0.002 0.000 0.866 95 K CB 2.165 34.665 32.500 -0.001 0.000 1.354 95 K HN 0.098 nan 8.250 nan 0.000 0.419 96 P HA -0.049 nan 4.420 nan 0.000 0.265 96 P C 0.626 177.943 177.300 0.029 0.000 1.193 96 P CA -0.338 62.779 63.100 0.029 0.000 0.765 96 P CB 0.496 32.211 31.700 0.024 0.000 0.823 97 L N 4.764 126.007 121.223 0.033 0.000 2.089 97 L HA -0.208 4.132 4.340 0.001 0.000 0.213 97 L C 1.602 178.485 176.870 0.022 0.000 1.079 97 L CA 1.932 56.790 54.840 0.030 0.000 0.758 97 L CB -1.015 41.061 42.059 0.027 0.000 0.891 97 L HN 0.399 nan 8.230 nan 0.000 0.433 98 L N -1.103 120.131 121.223 0.019 0.000 2.465 98 L HA -0.101 4.239 4.340 0.001 0.000 0.224 98 L C 1.882 178.760 176.870 0.013 0.000 1.145 98 L CA 0.745 55.593 54.840 0.014 0.000 0.834 98 L CB -0.394 41.673 42.059 0.012 0.000 0.944 98 L HN 0.398 nan 8.230 nan 0.000 0.451 99 E N -0.991 119.218 120.200 0.015 0.000 2.489 99 E HA 0.081 4.431 4.350 0.001 0.000 0.204 99 E C 0.316 176.925 176.600 0.014 0.000 1.006 99 E CA -0.240 56.168 56.400 0.012 0.000 0.936 99 E CB 0.810 30.517 29.700 0.011 0.000 1.002 99 E HN 0.098 nan 8.360 nan 0.000 0.488 100 V N 2.972 122.897 119.914 0.019 0.000 2.617 100 V HA -0.033 4.087 4.120 0.001 0.000 0.304 100 V C 0.764 176.870 176.094 0.021 0.000 1.040 100 V CA 0.477 62.792 62.300 0.024 0.000 1.149 100 V CB 0.528 32.372 31.823 0.035 0.000 0.914 100 V HN 0.256 nan 8.190 nan 0.000 0.487 101 T N 0.676 115.242 114.554 0.020 0.000 2.948 101 T HA 0.369 4.720 4.350 0.001 0.000 0.285 101 T C 0.908 175.619 174.700 0.020 0.000 1.019 101 T CA -0.305 61.805 62.100 0.016 0.000 1.013 101 T CB 1.681 70.557 68.868 0.013 0.000 1.117 101 T HN 0.713 nan 8.240 nan 0.000 0.533 102 E N 0.027 120.235 120.200 0.014 0.000 2.153 102 E HA -0.204 4.146 4.350 0.001 0.000 0.194 102 E C 1.838 178.449 176.600 0.019 0.000 0.988 102 E CA 1.336 57.743 56.400 0.012 0.000 0.811 102 E CB -0.025 29.679 29.700 0.006 0.000 0.746 102 E HN 0.843 nan 8.360 nan 0.000 0.466 103 E N 0.176 120.387 120.200 0.019 0.000 2.072 103 E HA -0.218 4.133 4.350 0.001 0.000 0.191 103 E C 1.437 178.052 176.600 0.025 0.000 0.985 103 E CA 1.388 57.801 56.400 0.021 0.000 0.801 103 E CB 0.015 29.725 29.700 0.016 0.000 0.750 103 E HN 0.286 nan 8.360 nan 0.000 0.452 104 D N 0.854 121.270 120.400 0.026 0.000 2.092 104 D HA -0.189 4.451 4.640 0.001 0.000 0.193 104 D C 2.208 178.540 176.300 0.053 0.000 0.994 104 D CA 1.057 55.075 54.000 0.031 0.000 0.828 104 D CB -0.338 40.480 40.800 0.031 0.000 0.963 104 D HN 0.268 nan 8.370 nan 0.000 0.450 105 L N 0.611 121.879 121.223 0.074 0.000 2.012 105 L HA -0.186 4.154 4.340 0.001 0.000 0.210 105 L C 2.463 179.417 176.870 0.139 0.000 1.073 105 L CA 1.286 56.213 54.840 0.145 0.000 0.748 105 L CB -0.333 41.776 42.059 0.084 0.000 0.891 105 L HN -0.021 nan 8.230 nan 0.000 0.431 106 K N -0.380 120.054 120.400 0.056 0.000 2.097 106 K HA -0.258 4.063 4.320 0.001 0.000 0.206 106 K C 2.153 178.753 176.600 0.001 0.000 1.049 106 K CA 1.601 57.907 56.287 0.030 0.000 0.933 106 K CB -0.153 32.371 32.500 0.040 0.000 0.717 106 K HN 0.362 nan 8.250 nan 0.000 0.442 107 Q N 1.174 120.981 119.800 0.011 0.000 2.016 107 Q HA -0.131 4.209 4.340 0.001 0.000 0.200 107 Q C 2.149 178.122 176.000 -0.045 0.000 0.978 107 Q CA 1.273 57.072 55.803 -0.008 0.000 0.833 107 Q CB -0.074 28.666 28.738 0.004 0.000 0.895 107 Q HN 0.344 nan 8.270 nan 0.000 0.427 108 I N -0.094 120.454 120.570 -0.037 0.000 2.394 108 I HA -0.249 3.921 4.170 0.001 0.000 0.251 108 I C 1.393 177.358 176.117 -0.254 0.000 1.136 108 I CA 0.967 62.204 61.300 -0.104 0.000 1.425 108 I CB 0.051 38.004 38.000 -0.079 0.000 1.079 108 I HN 0.325 nan 8.210 nan 0.000 0.425 109 Y N -0.220 119.918 120.300 -0.270 0.000 2.314 109 Y HA -0.206 4.344 4.550 0.000 0.000 0.293 109 Y C 2.948 178.352 175.900 -0.825 0.000 1.129 109 Y CA 1.686 59.493 58.100 -0.487 0.000 1.201 109 Y CB -0.353 37.786 38.460 -0.535 0.000 0.999 109 Y HN 0.165 nan 8.280 nan 0.000 0.541 110 S N -0.707 114.662 115.700 -0.552 0.000 2.355 110 S HA -0.146 4.325 4.470 0.001 0.000 0.222 110 S C 2.063 176.573 174.600 -0.150 0.000 1.031 110 S CA 1.631 59.585 58.200 -0.410 0.000 0.993 110 S CB -0.618 62.534 63.200 -0.079 0.000 0.859 110 S HN 0.178 nan 8.310 nan 0.000 0.453 111 V N 2.156 122.005 119.914 -0.109 0.000 2.453 111 V HA -0.004 4.116 4.120 0.001 0.000 0.247 111 V C 1.945 178.001 176.094 -0.062 0.000 1.048 111 V CA 1.709 63.985 62.300 -0.041 0.000 1.049 111 V CB -0.801 31.006 31.823 -0.027 0.000 0.672 111 V HN 0.436 nan 8.190 nan 0.000 0.457 112 N N -0.794 117.818 118.700 -0.147 0.000 2.392 112 N HA 0.049 4.789 4.740 0.001 0.000 0.177 112 N C 1.220 176.641 175.510 -0.148 0.000 1.066 112 N CA 0.649 53.601 53.050 -0.163 0.000 0.895 112 N CB 0.836 39.169 38.487 -0.256 0.000 0.988 112 N HN 0.366 nan 8.380 nan 0.000 0.457 113 V N -0.810 119.024 119.914 -0.135 0.000 3.054 113 V HA 0.115 4.235 4.120 0.001 0.000 0.227 113 V C 1.350 177.599 176.094 0.259 0.000 1.252 113 V CA 0.186 62.516 62.300 0.051 0.000 1.279 113 V CB -0.322 31.580 31.823 0.132 0.000 1.118 113 V HN -0.066 nan 8.190 nan 0.000 0.504 114 F N 2.560 122.476 119.950 -0.057 0.000 2.161 114 F HA -0.169 4.359 4.527 0.001 0.000 0.300 114 F C 2.847 178.198 175.800 -0.748 0.000 1.089 114 F CA 1.538 59.299 58.000 -0.399 0.000 1.282 114 F CB -1.613 37.136 39.000 -0.417 0.000 1.010 114 F HN 0.360 nan 8.300 nan 0.000 0.485 115 S N -0.092 115.550 115.700 -0.097 0.000 2.399 115 S HA -0.129 4.342 4.470 0.001 0.000 0.231 115 S C 2.053 176.759 174.600 0.177 0.000 1.022 115 S CA 1.330 59.610 58.200 0.134 0.000 0.983 115 S CB -1.155 62.179 63.200 0.222 0.000 0.803 115 S HN 0.169 nan 8.310 nan 0.000 0.480 116 V N 0.522 120.478 119.914 0.071 0.000 2.453 116 V HA -0.008 4.113 4.120 0.001 0.000 0.247 116 V C 2.164 178.215 176.094 -0.072 0.000 1.048 116 V CA 1.425 63.729 62.300 0.007 0.000 1.049 116 V CB -1.083 30.704 31.823 -0.061 0.000 0.672 116 V HN 0.389 nan 8.190 nan 0.000 0.457 117 F N 0.005 119.861 119.950 -0.157 0.000 2.075 117 F HA -0.117 4.410 4.527 0.001 0.000 0.297 117 F C 2.203 177.976 175.800 -0.045 0.000 1.113 117 F CA 1.971 59.895 58.000 -0.128 0.000 1.218 117 F CB -0.714 38.174 39.000 -0.187 0.000 0.984 117 F HN 0.065 nan 8.300 nan 0.000 0.472 118 F N -0.384 119.645 119.950 0.131 0.000 2.095 118 F HA -0.213 4.314 4.527 0.001 0.000 0.298 118 F C 2.646 178.132 175.800 -0.523 0.000 1.104 118 F CA 0.620 58.578 58.000 -0.070 0.000 1.232 118 F CB -1.236 37.836 39.000 0.119 0.000 0.987 118 F HN 0.029 nan 8.300 nan 0.000 0.475 119 G N 0.558 108.984 108.800 -0.622 0.000 2.418 119 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 119 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 119 G C 1.605 176.176 174.900 -0.548 0.000 1.158 119 G CA 0.767 45.096 45.100 -1.283 0.000 0.771 119 G HN 0.316 nan 8.290 nan 0.000 0.545 120 I N 0.310 120.712 120.570 -0.279 0.000 2.226 120 I HA -0.216 3.954 4.170 0.001 0.000 0.245 120 I C 3.050 179.060 176.117 -0.178 0.000 1.100 120 I CA 1.184 62.373 61.300 -0.185 0.000 1.374 120 I CB -0.258 37.653 38.000 -0.148 0.000 1.057 120 I HN 0.269 nan 8.210 nan 0.000 0.413 121 Q N 0.603 120.325 119.800 -0.130 0.000 2.050 121 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 121 Q C 2.455 178.347 176.000 -0.180 0.000 0.980 121 Q CA 1.826 57.574 55.803 -0.091 0.000 0.840 121 Q CB -0.328 28.410 28.738 0.001 0.000 0.898 121 Q HN 0.562 nan 8.270 nan 0.000 0.424 122 A N 1.045 123.701 122.820 -0.273 0.000 1.930 122 A HA -0.066 4.254 4.320 0.001 0.000 0.217 122 A C 2.282 179.618 177.584 -0.414 0.000 1.175 122 A CA 1.474 53.321 52.037 -0.316 0.000 0.627 122 A CB -0.705 18.084 19.000 -0.353 0.000 0.815 122 A HN 0.388 nan 8.150 nan 0.000 0.443 123 A N -0.817 121.721 122.820 -0.471 0.000 1.898 123 A HA -0.079 4.242 4.320 0.001 0.000 0.216 123 A C 2.471 179.448 177.584 -1.011 0.000 1.181 123 A CA 2.048 53.661 52.037 -0.707 0.000 0.620 123 A CB -0.980 17.709 19.000 -0.518 0.000 0.819 123 A HN 0.549 nan 8.150 nan 0.000 0.442 124 S N -0.502 114.880 115.700 -0.529 0.000 2.370 124 S HA -0.213 4.257 4.470 0.001 0.000 0.226 124 S C 2.183 176.687 174.600 -0.161 0.000 1.033 124 S CA 1.743 59.775 58.200 -0.280 0.000 1.011 124 S CB -0.298 62.867 63.200 -0.059 0.000 0.852 124 S HN 0.611 nan 8.310 nan 0.000 0.457 125 R N 0.399 120.794 120.500 -0.175 0.000 2.092 125 R HA 0.037 4.377 4.340 0.001 0.000 0.231 125 R C 2.420 178.660 176.300 -0.100 0.000 1.119 125 R CA 1.408 57.449 56.100 -0.097 0.000 0.970 125 R CB -0.210 30.026 30.300 -0.107 0.000 0.864 125 R HN 0.222 nan 8.270 nan 0.000 0.440 126 K N 0.610 120.874 120.400 -0.226 0.000 2.103 126 K HA -0.011 4.310 4.320 0.001 0.000 0.204 126 K C 1.541 178.197 176.600 0.093 0.000 1.052 126 K CA 1.402 57.598 56.287 -0.153 0.000 0.945 126 K CB -0.235 32.034 32.500 -0.385 0.000 0.722 126 K HN 0.110 nan 8.250 nan 0.000 0.443 127 F N 0.884 120.858 119.950 0.040 0.000 2.069 127 F HA -0.239 4.288 4.527 0.001 0.000 0.298 127 F C 1.883 177.756 175.800 0.123 0.000 1.113 127 F CA 0.747 58.782 58.000 0.058 0.000 1.214 127 F CB -0.215 38.659 39.000 -0.210 0.000 0.978 127 F HN 0.107 nan 8.300 nan 0.000 0.474 128 D N 0.277 120.868 120.400 0.319 0.000 2.097 128 D HA -0.217 4.423 4.640 0.001 0.000 0.195 128 D C 1.954 178.342 176.300 0.147 0.000 0.989 128 D CA 1.416 55.557 54.000 0.235 0.000 0.827 128 D CB -0.649 40.262 40.800 0.186 0.000 0.966 128 D HN 0.388 nan 8.370 nan 0.000 0.456 129 E N 0.444 120.706 120.200 0.104 0.000 2.097 129 E HA -0.176 4.174 4.350 0.001 0.000 0.196 129 E C 1.908 178.561 176.600 0.087 0.000 1.000 129 E CA 0.831 57.273 56.400 0.070 0.000 0.804 129 E CB -0.162 29.558 29.700 0.033 0.000 0.740 129 E HN 0.258 nan 8.360 nan 0.000 0.454 130 L N -0.254 121.046 121.223 0.127 0.000 2.554 130 L HA 0.158 4.498 4.340 0.001 0.000 0.226 130 L C 1.361 178.303 176.870 0.119 0.000 1.137 130 L CA 0.350 55.266 54.840 0.127 0.000 0.863 130 L CB -0.063 42.099 42.059 0.172 0.000 0.985 130 L HN 0.468 nan 8.230 nan 0.000 0.451 131 G N 1.263 110.142 108.800 0.131 0.000 2.221 131 G HA2 -0.241 3.719 3.960 0.001 0.000 0.265 131 G HA3 -0.241 3.719 3.960 0.001 0.000 0.265 131 G C 0.130 175.094 174.900 0.106 0.000 1.041 131 G CA 0.426 45.591 45.100 0.108 0.000 0.807 131 G HN 0.303 nan 8.290 nan 0.000 0.502 132 V N -4.419 115.584 119.914 0.148 0.000 3.019 132 V HA 0.871 4.992 4.120 0.001 0.000 0.317 132 V C 0.123 176.285 176.094 0.112 0.000 1.094 132 V CA -1.875 60.481 62.300 0.093 0.000 1.000 132 V CB 1.839 33.699 31.823 0.061 0.000 1.060 132 V HN 0.205 nan 8.190 nan 0.000 0.443 133 K N 1.797 122.204 120.400 0.012 0.000 2.253 133 K HA 0.649 4.969 4.320 0.001 0.000 0.277 133 K C 0.202 176.666 176.600 -0.227 0.000 1.053 133 K CA 0.041 56.348 56.287 0.034 0.000 0.892 133 K CB 1.512 33.995 32.500 -0.028 0.000 1.102 133 K HN 1.086 nan 8.250 nan 0.000 0.469 134 G N 2.297 110.747 108.800 -0.584 0.000 2.521 134 G HA2 0.414 4.375 3.960 0.001 0.000 0.323 134 G HA3 0.414 4.375 3.960 0.001 0.000 0.323 134 G C -0.925 173.574 174.900 -0.668 0.000 1.211 134 G CA -0.658 43.513 45.100 -1.549 0.000 0.979 134 G HN 0.415 nan 8.290 nan 0.000 0.490 135 K N 0.075 120.204 120.400 -0.451 0.000 2.463 135 K HA 0.459 4.780 4.320 0.001 0.000 0.255 135 K C -0.979 175.652 176.600 0.052 0.000 0.942 135 K CA -0.358 55.860 56.287 -0.116 0.000 0.814 135 K CB 2.443 34.870 32.500 -0.123 0.000 1.122 135 K HN 0.286 nan 8.250 nan 0.000 0.425 136 I N 4.556 125.184 120.570 0.096 0.000 2.404 136 I HA 0.421 4.592 4.170 0.001 0.000 0.293 136 I C -0.476 175.668 176.117 0.045 0.000 0.992 136 I CA -0.842 60.521 61.300 0.105 0.000 1.149 136 I CB 1.289 39.352 38.000 0.105 0.000 1.315 136 I HN 0.417 nan 8.210 nan 0.000 0.446 137 I N 6.151 126.754 120.570 0.056 0.000 2.439 137 I HA 0.326 4.496 4.170 0.001 0.000 0.285 137 I C -0.742 175.440 176.117 0.109 0.000 1.021 137 I CA -0.647 60.706 61.300 0.089 0.000 1.091 137 I CB 1.327 39.391 38.000 0.107 0.000 1.242 137 I HN 0.500 nan 8.210 nan 0.000 0.439 138 N N 4.465 123.168 118.700 0.006 0.000 2.456 138 N HA 0.515 5.255 4.740 0.001 0.000 0.296 138 N C -0.296 174.923 175.510 -0.485 0.000 1.102 138 N CA -0.572 52.402 53.050 -0.127 0.000 0.924 138 N CB 2.276 40.680 38.487 -0.139 0.000 1.186 138 N HN 0.628 nan 8.380 nan 0.000 0.492 139 A N 0.956 123.444 122.820 -0.555 0.000 2.437 139 A HA 0.577 4.898 4.320 0.001 0.000 0.303 139 A C 0.601 177.864 177.584 -0.535 0.000 1.324 139 A CA -0.386 51.078 52.037 -0.955 0.000 0.983 139 A CB -0.508 18.254 19.000 -0.397 0.000 1.142 139 A HN 0.755 nan 8.150 nan 0.000 0.541 140 A N 2.274 124.776 122.820 -0.530 0.000 3.337 140 A HA 0.927 5.248 4.320 0.001 0.000 0.173 140 A C 0.652 178.123 177.584 -0.188 0.000 1.986 140 A CA 0.236 52.097 52.037 -0.294 0.000 0.954 140 A CB 0.322 19.179 19.000 -0.237 0.000 1.899 140 A HN 2.004 nan 8.150 nan 0.000 0.732 141 S N -3.072 112.565 115.700 -0.104 0.000 2.686 141 S HA 0.234 4.705 4.470 0.001 0.000 0.273 141 S C 0.560 175.193 174.600 0.056 0.000 1.060 141 S CA 0.035 58.249 58.200 0.024 0.000 0.845 141 S CB -0.530 62.731 63.200 0.103 0.000 1.086 141 S HN 1.315 nan 8.310 nan 0.000 0.461 142 I N 0.976 121.632 120.570 0.143 0.000 2.454 142 I HA 0.135 4.306 4.170 0.001 0.000 0.254 142 I C 2.055 178.402 176.117 0.385 0.000 1.156 142 I CA 1.719 63.147 61.300 0.213 0.000 1.433 142 I CB -0.692 37.469 38.000 0.268 0.000 1.082 142 I HN 0.559 nan 8.210 nan 0.000 0.432 143 A N 1.036 124.129 122.820 0.455 0.000 2.239 143 A HA 0.363 4.684 4.320 0.001 0.000 0.209 143 A C 2.329 180.088 177.584 0.292 0.000 1.171 143 A CA 1.128 53.529 52.037 0.606 0.000 0.768 143 A CB -0.579 18.800 19.000 0.631 0.000 0.790 143 A HN 0.586 nan 8.150 nan 0.000 0.478 144 A N -0.909 121.878 122.820 -0.055 0.000 2.169 144 A HA 0.325 4.645 4.320 0.001 0.000 0.210 144 A C 1.596 178.519 177.584 -1.101 0.000 1.168 144 A CA 0.592 52.291 52.037 -0.564 0.000 0.813 144 A CB -0.011 18.764 19.000 -0.375 0.000 0.861 144 A HN 0.360 nan 8.150 nan 0.000 0.481 145 I N -1.226 119.078 120.570 -0.443 0.000 3.339 145 I HA 0.140 4.311 4.170 0.001 0.000 0.285 145 I C 0.823 176.935 176.117 -0.008 0.000 1.201 145 I CA 0.875 61.999 61.300 -0.293 0.000 1.434 145 I CB -0.467 37.465 38.000 -0.114 0.000 1.152 145 I HN 0.380 nan 8.210 nan 0.000 0.443 146 Q N 1.053 120.911 119.800 0.097 0.000 2.275 146 Q HA 0.499 4.839 4.340 0.001 0.000 0.266 146 Q C -0.203 175.770 176.000 -0.045 0.000 1.002 146 Q CA -0.446 55.379 55.803 0.036 0.000 0.761 146 Q CB 2.223 30.816 28.738 -0.242 0.000 1.255 146 Q HN 0.312 nan 8.270 nan 0.000 0.446 147 G N 2.571 111.430 108.800 0.100 0.000 2.414 147 G HA2 0.238 4.199 3.960 0.001 0.000 0.236 147 G HA3 0.238 4.199 3.960 0.001 0.000 0.236 147 G C -0.848 173.943 174.900 -0.182 0.000 1.293 147 G CA 0.051 45.174 45.100 0.038 0.000 0.869 147 G HN 0.473 nan 8.290 nan 0.000 0.556 148 F N 1.862 121.912 119.950 0.166 0.000 2.469 148 F HA 0.403 4.930 4.527 0.000 0.000 0.332 148 F C -1.805 174.068 175.800 0.121 0.000 1.103 148 F CA -2.011 56.081 58.000 0.153 0.000 0.979 148 F CB 2.475 41.606 39.000 0.218 0.000 1.137 148 F HN 0.243 nan 8.300 nan 0.000 0.463 149 P HA 0.260 nan 4.420 nan 0.000 0.269 149 P C 0.527 177.944 177.300 0.194 0.000 1.209 149 P CA 0.286 63.488 63.100 0.171 0.000 0.776 149 P CB 0.503 32.280 31.700 0.128 0.000 0.876 150 I N -1.368 119.280 120.570 0.129 0.000 4.063 150 I HA -0.300 3.870 4.170 0.001 0.000 0.156 150 I C 0.146 176.312 176.117 0.081 0.000 1.137 150 I CA 0.941 62.299 61.300 0.096 0.000 1.255 150 I CB -1.424 36.638 38.000 0.105 0.000 1.568 150 I HN 0.262 nan 8.210 nan 0.000 0.223 151 L N 0.675 121.980 121.223 0.135 0.000 3.255 151 L HA 0.253 4.594 4.340 0.001 0.000 0.293 151 L C 1.593 178.585 176.870 0.203 0.000 1.302 151 L CA 0.758 55.679 54.840 0.135 0.000 0.977 151 L CB 0.871 43.001 42.059 0.118 0.000 1.390 151 L HN 0.271 nan 8.230 nan 0.000 0.588 152 S N 0.019 115.805 115.700 0.143 0.000 2.351 152 S HA -0.249 4.222 4.470 0.001 0.000 0.220 152 S C 2.227 176.900 174.600 0.121 0.000 1.035 152 S CA 1.173 59.442 58.200 0.116 0.000 1.031 152 S CB -0.382 62.860 63.200 0.071 0.000 0.928 152 S HN 0.389 nan 8.310 nan 0.000 0.433 153 A N 1.229 124.119 122.820 0.116 0.000 1.873 153 A HA -0.140 4.181 4.320 0.001 0.000 0.218 153 A C 2.140 179.772 177.584 0.079 0.000 1.193 153 A CA 1.977 54.083 52.037 0.115 0.000 0.629 153 A CB -1.577 17.484 19.000 0.101 0.000 0.826 153 A HN 0.728 nan 8.150 nan 0.000 0.447 154 Y N 1.351 121.639 120.300 -0.021 0.000 2.128 154 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 154 Y C 2.783 178.693 175.900 0.016 0.000 1.154 154 Y CA 1.986 60.059 58.100 -0.044 0.000 1.149 154 Y CB -0.478 37.961 38.460 -0.036 0.000 0.976 154 Y HN 0.311 nan 8.280 nan 0.000 0.505 155 S N -0.550 115.274 115.700 0.207 0.000 2.370 155 S HA -0.253 4.218 4.470 0.001 0.000 0.226 155 S C 2.052 176.760 174.600 0.180 0.000 1.033 155 S CA 2.043 60.379 58.200 0.226 0.000 1.011 155 S CB -1.036 62.353 63.200 0.314 0.000 0.852 155 S HN 0.794 nan 8.310 nan 0.000 0.457 156 T N 0.922 115.524 114.554 0.080 0.000 2.833 156 T HA -0.136 4.214 4.350 0.001 0.000 0.269 156 T C 2.022 176.749 174.700 0.045 0.000 1.054 156 T CA 1.781 63.937 62.100 0.092 0.000 1.135 156 T CB -1.110 67.849 68.868 0.152 0.000 0.869 156 T HN 0.601 nan 8.240 nan 0.000 0.466 157 T N -0.147 114.259 114.554 -0.246 0.000 2.857 157 T HA 0.070 4.420 4.350 0.001 0.000 0.266 157 T C 1.996 176.545 174.700 -0.251 0.000 1.048 157 T CA 0.421 62.242 62.100 -0.466 0.000 1.139 157 T CB -0.240 68.214 68.868 -0.691 0.000 0.874 157 T HN 0.163 nan 8.240 nan 0.000 0.455 158 K N 0.458 120.703 120.400 -0.258 0.000 2.155 158 K HA 0.154 4.474 4.320 0.001 0.000 0.203 158 K C 1.839 178.375 176.600 -0.106 0.000 1.052 158 K CA 0.667 56.814 56.287 -0.233 0.000 0.948 158 K CB -0.724 31.587 32.500 -0.315 0.000 0.728 158 K HN 0.420 nan 8.250 nan 0.000 0.448 159 F N 1.414 121.303 119.950 -0.101 0.000 2.186 159 F HA -0.147 4.381 4.527 0.001 0.000 0.299 159 F C 2.377 178.163 175.800 -0.023 0.000 1.090 159 F CA 1.187 59.163 58.000 -0.040 0.000 1.307 159 F CB -0.518 38.479 39.000 -0.005 0.000 1.019 159 F HN 0.006 nan 8.300 nan 0.000 0.489 160 A N -0.394 122.527 122.820 0.167 0.000 1.902 160 A HA -0.135 4.185 4.320 0.001 0.000 0.217 160 A C 2.352 179.960 177.584 0.041 0.000 1.181 160 A CA 1.872 53.994 52.037 0.143 0.000 0.623 160 A CB -1.214 17.909 19.000 0.205 0.000 0.818 160 A HN 0.167 nan 8.150 nan 0.000 0.443 161 V N 0.154 120.043 119.914 -0.042 0.000 2.343 161 V HA -0.264 3.856 4.120 0.001 0.000 0.247 161 V C 2.640 178.663 176.094 -0.119 0.000 1.051 161 V CA 2.270 64.506 62.300 -0.106 0.000 1.036 161 V CB -0.842 30.887 31.823 -0.157 0.000 0.654 161 V HN 0.692 nan 8.190 nan 0.000 0.451 162 R N 0.377 120.803 120.500 -0.124 0.000 2.083 162 R HA -0.163 4.178 4.340 0.001 0.000 0.237 162 R C 2.346 178.597 176.300 -0.082 0.000 1.137 162 R CA 2.042 58.061 56.100 -0.134 0.000 0.951 162 R CB -0.817 29.358 30.300 -0.209 0.000 0.851 162 R HN 0.519 nan 8.270 nan 0.000 0.434 163 G N 1.218 109.998 108.800 -0.034 0.000 2.418 163 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 163 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 163 G C 1.326 176.201 174.900 -0.040 0.000 1.158 163 G CA 0.644 45.740 45.100 -0.006 0.000 0.771 163 G HN 0.325 nan 8.290 nan 0.000 0.545 164 L N 1.100 122.274 121.223 -0.082 0.000 2.046 164 L HA -0.017 4.323 4.340 0.001 0.000 0.208 164 L C 2.852 179.616 176.870 -0.177 0.000 1.077 164 L CA 2.581 57.303 54.840 -0.197 0.000 0.747 164 L CB -1.090 40.759 42.059 -0.350 0.000 0.896 164 L HN 0.176 nan 8.230 nan 0.000 0.432 165 T N -0.408 114.062 114.554 -0.140 0.000 2.720 165 T HA -0.234 4.116 4.350 0.001 0.000 0.268 165 T C 1.785 176.438 174.700 -0.078 0.000 1.037 165 T CA 1.937 63.972 62.100 -0.109 0.000 1.144 165 T CB -0.187 68.622 68.868 -0.099 0.000 0.864 165 T HN 0.546 nan 8.240 nan 0.000 0.444 166 Q N 0.620 120.381 119.800 -0.065 0.000 2.049 166 Q HA 0.068 4.409 4.340 0.001 0.000 0.198 166 Q C 2.800 178.777 176.000 -0.039 0.000 0.971 166 Q CA 1.301 57.077 55.803 -0.045 0.000 0.833 166 Q CB -0.324 28.395 28.738 -0.032 0.000 0.896 166 Q HN 0.539 nan 8.270 nan 0.000 0.434 167 A N 1.525 124.320 122.820 -0.042 0.000 1.877 167 A HA -0.115 4.206 4.320 0.001 0.000 0.216 167 A C 2.365 179.927 177.584 -0.037 0.000 1.186 167 A CA 1.667 53.687 52.037 -0.029 0.000 0.620 167 A CB -0.866 18.123 19.000 -0.018 0.000 0.822 167 A HN 0.387 nan 8.150 nan 0.000 0.443 168 A N -0.139 122.638 122.820 -0.071 0.000 1.902 168 A HA 0.154 4.474 4.320 0.001 0.000 0.217 168 A C 2.516 180.087 177.584 -0.021 0.000 1.181 168 A CA 2.135 54.136 52.037 -0.061 0.000 0.623 168 A CB -1.065 17.867 19.000 -0.112 0.000 0.818 168 A HN 1.089 nan 8.150 nan 0.000 0.443 169 A N -0.552 122.251 122.820 -0.028 0.000 1.883 169 A HA -0.262 4.058 4.320 0.001 0.000 0.217 169 A C 2.131 179.707 177.584 -0.013 0.000 1.186 169 A CA 1.835 53.862 52.037 -0.016 0.000 0.624 169 A CB -0.637 18.344 19.000 -0.032 0.000 0.822 169 A HN 0.670 nan 8.150 nan 0.000 0.444 170 Q N -0.747 119.043 119.800 -0.017 0.000 2.119 170 Q HA -0.153 4.187 4.340 0.001 0.000 0.201 170 Q C 1.953 177.951 176.000 -0.002 0.000 0.972 170 Q CA 1.464 57.259 55.803 -0.014 0.000 0.847 170 Q CB -0.148 28.583 28.738 -0.012 0.000 0.903 170 Q HN 0.756 nan 8.270 nan 0.000 0.433 171 E N 0.349 120.553 120.200 0.006 0.000 2.152 171 E HA -0.079 4.271 4.350 0.001 0.000 0.192 171 E C 1.710 178.328 176.600 0.030 0.000 0.983 171 E CA 0.668 57.079 56.400 0.018 0.000 0.818 171 E CB 0.172 29.886 29.700 0.023 0.000 0.758 171 E HN 0.350 nan 8.360 nan 0.000 0.467 172 L N 0.111 121.360 121.223 0.044 0.000 2.567 172 L HA 0.175 4.516 4.340 0.001 0.000 0.225 172 L C 2.364 179.249 176.870 0.026 0.000 1.119 172 L CA -0.023 54.867 54.840 0.082 0.000 0.871 172 L CB -0.179 41.984 42.059 0.174 0.000 1.036 172 L HN 0.057 nan 8.230 nan 0.000 0.459 173 A N 1.844 124.666 122.820 0.002 0.000 1.892 173 A HA -0.140 4.181 4.320 0.001 0.000 0.218 173 A C 0.127 177.681 177.584 -0.050 0.000 1.188 173 A CA 1.739 53.760 52.037 -0.027 0.000 0.631 173 A CB -1.793 17.188 19.000 -0.031 0.000 0.822 173 A HN 0.292 nan 8.150 nan 0.000 0.447 174 P HA -0.185 nan 4.420 nan 0.000 0.217 174 P C 0.748 177.997 177.300 -0.084 0.000 1.148 174 P CA 1.526 64.599 63.100 -0.045 0.000 0.828 174 P CB -0.169 31.517 31.700 -0.024 0.000 0.783 175 K N -1.503 118.813 120.400 -0.140 0.000 2.418 175 K HA 0.168 4.489 4.320 0.001 0.000 0.195 175 K C 1.447 177.795 176.600 -0.421 0.000 1.035 175 K CA 0.717 56.836 56.287 -0.279 0.000 1.003 175 K CB -0.269 32.002 32.500 -0.381 0.000 0.793 175 K HN 0.196 nan 8.250 nan 0.000 0.494 176 G N 1.500 110.134 108.800 -0.276 0.000 2.175 176 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 176 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 176 G C -0.354 174.461 174.900 -0.142 0.000 0.982 176 G CA -0.120 44.865 45.100 -0.192 0.000 0.641 176 G HN 0.496 nan 8.290 nan 0.000 0.527 177 H N 1.116 120.183 119.070 -0.006 0.000 2.525 177 H HA 0.559 5.115 4.556 0.001 0.000 0.339 177 H C 0.758 176.078 175.328 -0.014 0.000 1.109 177 H CA 0.290 56.331 56.048 -0.013 0.000 1.352 177 H CB 1.182 31.006 29.762 0.104 0.000 1.461 177 H HN 0.339 nan 8.280 nan 0.000 0.533 178 T N -0.292 114.319 114.554 0.096 0.000 2.918 178 T HA 0.612 4.962 4.350 0.001 0.000 0.286 178 T C -0.583 174.137 174.700 0.035 0.000 1.026 178 T CA -0.929 61.188 62.100 0.028 0.000 1.031 178 T CB 1.379 70.231 68.868 -0.026 0.000 1.046 178 T HN 0.297 nan 8.240 nan 0.000 0.479 179 V N 3.151 123.070 119.914 0.008 0.000 2.482 179 V HA 0.584 4.705 4.120 0.001 0.000 0.295 179 V C -0.773 175.308 176.094 -0.022 0.000 1.026 179 V CA -0.843 61.456 62.300 -0.002 0.000 0.856 179 V CB 1.410 33.225 31.823 -0.013 0.000 1.001 179 V HN 0.968 nan 8.190 nan 0.000 0.424 180 N N 2.010 120.700 118.700 -0.016 0.000 2.831 180 N HA 0.915 5.655 4.740 0.001 0.000 0.276 180 N C -0.811 174.696 175.510 -0.004 0.000 1.416 180 N CA -0.417 52.627 53.050 -0.011 0.000 0.799 180 N CB 2.667 41.153 38.487 -0.001 0.000 1.554 180 N HN 0.810 nan 8.380 nan 0.000 0.541 181 A N -0.026 122.795 122.820 0.003 0.000 2.587 181 A HA 0.659 4.980 4.320 0.001 0.000 0.293 181 A C -1.941 175.671 177.584 0.046 0.000 1.087 181 A CA -0.683 51.332 52.037 -0.037 0.000 0.692 181 A CB 0.942 19.858 19.000 -0.140 0.000 1.291 181 A HN 0.616 nan 8.150 nan 0.000 0.407 182 Y N -0.956 119.340 120.300 -0.007 0.000 2.409 182 Y HA 0.792 5.342 4.550 0.001 0.000 0.339 182 Y C 0.036 175.936 175.900 0.001 0.000 1.033 182 Y CA -1.030 57.075 58.100 0.007 0.000 1.094 182 Y CB 1.833 40.304 38.460 0.018 0.000 1.210 182 Y HN 0.861 nan 8.280 nan 0.000 0.456 183 A N 5.265 128.149 122.820 0.107 0.000 2.508 183 A HA 0.641 4.961 4.320 0.001 0.000 0.336 183 A C -2.988 174.661 177.584 0.108 0.000 1.360 183 A CA -1.970 50.093 52.037 0.042 0.000 0.841 183 A CB 0.087 19.083 19.000 -0.006 0.000 1.136 183 A HN 0.588 nan 8.150 nan 0.000 0.489 184 P HA 0.321 nan 4.420 nan 0.000 0.274 184 P C 0.983 178.348 177.300 0.109 0.000 1.246 184 P CA 0.165 63.356 63.100 0.151 0.000 0.795 184 P CB 1.190 33.011 31.700 0.202 0.000 1.006 185 G N 0.663 109.507 108.800 0.074 0.000 2.756 185 G HA2 0.247 4.208 3.960 0.001 0.000 0.203 185 G HA3 0.247 4.208 3.960 0.001 0.000 0.203 185 G C -0.445 174.484 174.900 0.049 0.000 2.015 185 G CA 0.054 45.180 45.100 0.043 0.000 0.835 185 G HN 0.387 nan 8.290 nan 0.000 0.648 186 I N 1.968 122.502 120.570 -0.059 0.000 2.359 186 I HA 0.389 4.559 4.170 0.001 0.000 0.284 186 I C -0.676 175.367 176.117 -0.123 0.000 1.018 186 I CA -0.638 60.532 61.300 -0.216 0.000 1.173 186 I CB 0.887 38.532 38.000 -0.592 0.000 1.326 186 I HN -0.132 nan 8.210 nan 0.000 0.462 187 V N 4.658 124.623 119.914 0.084 0.000 2.384 187 V HA 0.480 4.600 4.120 0.001 0.000 0.287 187 V C 1.012 177.254 176.094 0.247 0.000 1.020 187 V CA -0.790 61.603 62.300 0.154 0.000 0.850 187 V CB 1.662 33.581 31.823 0.161 0.000 0.987 187 V HN 0.871 nan 8.190 nan 0.000 0.436 188 G N 3.592 112.522 108.800 0.215 0.000 2.778 188 G HA2 0.424 4.384 3.960 0.001 0.000 0.287 188 G HA3 0.424 4.384 3.960 0.001 0.000 0.287 188 G C 0.399 175.313 174.900 0.024 0.000 0.747 188 G CA 0.465 45.594 45.100 0.048 0.000 1.961 188 G HN 0.845 nan 8.290 nan 0.000 0.539 189 T N -1.611 112.994 114.554 0.084 0.000 2.773 189 T HA 0.599 4.950 4.350 0.001 0.000 0.278 189 T C 1.662 176.380 174.700 0.030 0.000 1.011 189 T CA 0.111 62.242 62.100 0.053 0.000 1.014 189 T CB 1.516 70.433 68.868 0.083 0.000 1.293 189 T HN 0.230 nan 8.240 nan 0.000 0.554 190 G N -0.165 108.641 108.800 0.009 0.000 2.448 190 G HA2 -0.141 3.819 3.960 0.001 0.000 0.219 190 G HA3 -0.141 3.819 3.960 0.001 0.000 0.219 190 G C 1.359 176.242 174.900 -0.027 0.000 1.127 190 G CA 0.949 46.040 45.100 -0.015 0.000 0.766 190 G HN 0.763 nan 8.290 nan 0.000 0.552 191 M N -1.242 118.350 119.600 -0.013 0.000 2.117 191 M HA 0.015 4.496 4.480 0.001 0.000 0.262 191 M C 2.264 178.464 176.300 -0.166 0.000 1.065 191 M CA 1.377 56.625 55.300 -0.086 0.000 1.114 191 M CB -0.087 32.474 32.600 -0.066 0.000 1.361 191 M HN 0.364 nan 8.290 nan 0.000 0.408 192 W N 1.057 122.301 121.300 -0.094 0.000 2.584 192 W HA -0.041 4.619 4.660 0.000 0.000 0.264 192 W C 2.004 178.436 176.519 -0.145 0.000 1.264 192 W CA 1.008 58.297 57.345 -0.094 0.000 1.306 192 W CB 0.156 29.630 29.460 0.023 0.000 1.110 192 W HN 0.299 nan 8.180 nan 0.000 0.606 193 E N -0.337 119.881 120.200 0.030 0.000 2.110 193 E HA -0.310 4.041 4.350 0.001 0.000 0.193 193 E C 1.956 178.515 176.600 -0.069 0.000 0.988 193 E CA 1.286 57.664 56.400 -0.037 0.000 0.804 193 E CB -0.302 29.362 29.700 -0.061 0.000 0.745 193 E HN 0.405 nan 8.360 nan 0.000 0.458 194 Q N 0.833 120.561 119.800 -0.121 0.000 2.016 194 Q HA -0.169 4.172 4.340 0.001 0.000 0.200 194 Q C 2.271 178.123 176.000 -0.247 0.000 0.978 194 Q CA 1.156 56.861 55.803 -0.164 0.000 0.833 194 Q CB -0.017 28.615 28.738 -0.176 0.000 0.895 194 Q HN 0.281 nan 8.270 nan 0.000 0.427 195 I N 1.376 121.685 120.570 -0.435 0.000 2.163 195 I HA -0.291 3.879 4.170 0.001 0.000 0.243 195 I C 2.443 178.293 176.117 -0.444 0.000 1.085 195 I CA 1.519 62.420 61.300 -0.665 0.000 1.347 195 I CB -0.541 36.588 38.000 -1.452 0.000 1.044 195 I HN 0.414 nan 8.210 nan 0.000 0.408 196 D N 1.321 121.604 120.400 -0.194 0.000 2.104 196 D HA -0.213 4.427 4.640 0.001 0.000 0.194 196 D C 2.181 178.479 176.300 -0.003 0.000 0.994 196 D CA 1.788 55.834 54.000 0.076 0.000 0.830 196 D CB 0.225 41.177 40.800 0.253 0.000 0.959 196 D HN 0.341 nan 8.370 nan 0.000 0.452 197 A N 1.011 123.806 122.820 -0.041 0.000 1.902 197 A HA -0.168 4.152 4.320 0.001 0.000 0.217 197 A C 2.142 179.694 177.584 -0.052 0.000 1.181 197 A CA 1.356 53.370 52.037 -0.039 0.000 0.623 197 A CB -0.408 18.563 19.000 -0.049 0.000 0.818 197 A HN 0.170 nan 8.150 nan 0.000 0.443 198 E N -0.303 119.841 120.200 -0.095 0.000 2.106 198 E HA -0.116 4.235 4.350 0.001 0.000 0.192 198 E C 1.922 178.482 176.600 -0.066 0.000 0.984 198 E CA 0.775 57.122 56.400 -0.089 0.000 0.806 198 E CB -0.423 29.199 29.700 -0.129 0.000 0.750 198 E HN 0.464 nan 8.360 nan 0.000 0.458 199 L N 0.768 121.943 121.223 -0.080 0.000 2.056 199 L HA -0.100 4.240 4.340 0.001 0.000 0.207 199 L C 2.486 179.367 176.870 0.018 0.000 1.078 199 L CA 1.362 56.188 54.840 -0.025 0.000 0.749 199 L CB -1.147 40.899 42.059 -0.021 0.000 0.901 199 L HN 0.031 nan 8.230 nan 0.000 0.433 200 S N -0.507 115.202 115.700 0.016 0.000 2.359 200 S HA -0.241 4.229 4.470 0.001 0.000 0.224 200 S C 2.006 176.617 174.600 0.018 0.000 1.035 200 S CA 1.442 59.659 58.200 0.028 0.000 1.018 200 S CB -0.105 63.110 63.200 0.024 0.000 0.876 200 S HN 0.411 nan 8.310 nan 0.000 0.448 201 K N 0.070 120.472 120.400 0.003 0.000 2.360 201 K HA 0.040 4.361 4.320 0.001 0.000 0.201 201 K C 1.751 178.355 176.600 0.007 0.000 1.046 201 K CA 1.053 57.341 56.287 0.001 0.000 0.945 201 K CB -0.123 32.371 32.500 -0.010 0.000 0.750 201 K HN 0.477 nan 8.250 nan 0.000 0.464 202 I N 1.138 121.716 120.570 0.013 0.000 2.522 202 I HA -0.185 3.985 4.170 0.001 0.000 0.240 202 I C 1.714 177.850 176.117 0.031 0.000 1.078 202 I CA 0.834 62.146 61.300 0.020 0.000 1.422 202 I CB -0.145 37.869 38.000 0.023 0.000 1.188 202 I HN 0.238 nan 8.210 nan 0.000 0.442 203 N N 0.869 119.596 118.700 0.044 0.000 2.383 203 N HA 0.038 4.778 4.740 0.001 0.000 0.192 203 N C 1.404 176.941 175.510 0.045 0.000 1.141 203 N CA 0.730 53.811 53.050 0.051 0.000 0.851 203 N CB 0.610 39.141 38.487 0.073 0.000 0.976 203 N HN 0.426 nan 8.380 nan 0.000 0.465 204 G N 1.292 110.115 108.800 0.037 0.000 2.196 204 G HA2 -0.366 3.594 3.960 0.001 0.000 0.268 204 G HA3 -0.366 3.594 3.960 0.001 0.000 0.268 204 G C -0.046 174.877 174.900 0.037 0.000 0.975 204 G CA 0.430 45.549 45.100 0.032 0.000 0.648 204 G HN 0.465 nan 8.290 nan 0.000 0.538 205 K N 1.641 122.071 120.400 0.050 0.000 2.414 205 K HA 0.298 4.619 4.320 0.001 0.000 0.272 205 K C -1.647 174.983 176.600 0.051 0.000 0.993 205 K CA -0.845 55.476 56.287 0.056 0.000 0.964 205 K CB 0.557 33.105 32.500 0.079 0.000 0.925 205 K HN 0.209 nan 8.250 nan 0.000 0.487 206 P HA -0.014 nan 4.420 nan 0.000 0.271 206 P C -0.026 177.302 177.300 0.047 0.000 1.244 206 P CA -0.285 62.838 63.100 0.039 0.000 0.793 206 P CB 0.424 32.144 31.700 0.034 0.000 0.984 207 I N 0.359 120.951 120.570 0.035 0.000 2.752 207 I HA -0.020 4.151 4.170 0.001 0.000 0.289 207 I C 1.946 178.092 176.117 0.049 0.000 1.197 207 I CA 1.648 62.969 61.300 0.035 0.000 1.432 207 I CB -1.104 36.904 38.000 0.014 0.000 1.359 207 I HN 0.881 nan 8.210 nan 0.000 0.571 208 G N 5.366 114.208 108.800 0.071 0.000 2.184 208 G HA2 -0.327 3.633 3.960 0.001 0.000 0.264 208 G HA3 -0.327 3.633 3.960 0.001 0.000 0.264 208 G C 1.043 176.036 174.900 0.156 0.000 0.975 208 G CA 0.623 45.784 45.100 0.101 0.000 0.642 208 G HN 0.568 nan 8.290 nan 0.000 0.536 209 E N 0.661 120.938 120.200 0.129 0.000 2.158 209 E HA 0.065 4.415 4.350 0.001 0.000 0.191 209 E C 2.351 179.049 176.600 0.163 0.000 0.982 209 E CA 1.269 57.743 56.400 0.123 0.000 0.823 209 E CB -0.252 29.503 29.700 0.092 0.000 0.766 209 E HN 0.514 nan 8.360 nan 0.000 0.468 210 N N -0.309 118.517 118.700 0.209 0.000 2.142 210 N HA -0.153 4.587 4.740 0.001 0.000 0.186 210 N C 1.662 177.349 175.510 0.295 0.000 1.023 210 N CA 0.927 54.152 53.050 0.292 0.000 0.852 210 N CB -0.365 38.281 38.487 0.265 0.000 0.998 210 N HN 0.194 nan 8.380 nan 0.000 0.424 211 F N 2.516 122.504 119.950 0.064 0.000 2.069 211 F HA -0.161 4.367 4.527 0.001 0.000 0.298 211 F C 2.203 177.854 175.800 -0.249 0.000 1.113 211 F CA 1.567 59.374 58.000 -0.322 0.000 1.214 211 F CB -0.132 38.748 39.000 -0.200 0.000 0.978 211 F HN -0.111 nan 8.300 nan 0.000 0.474 212 K N -0.352 120.041 120.400 -0.011 0.000 2.057 212 K HA -0.237 4.084 4.320 0.001 0.000 0.207 212 K C 2.039 178.579 176.600 -0.100 0.000 1.049 212 K CA 1.649 57.876 56.287 -0.099 0.000 0.931 212 K CB -0.328 32.193 32.500 0.035 0.000 0.714 212 K HN 0.217 nan 8.250 nan 0.000 0.440 213 E N 0.485 120.697 120.200 0.020 0.000 2.072 213 E HA -0.174 4.176 4.350 0.001 0.000 0.191 213 E C 1.577 178.192 176.600 0.025 0.000 0.985 213 E CA 1.464 57.893 56.400 0.048 0.000 0.801 213 E CB -0.247 29.531 29.700 0.130 0.000 0.750 213 E HN 0.289 nan 8.360 nan 0.000 0.452 214 Y N 0.104 120.308 120.300 -0.159 0.000 2.421 214 Y HA -0.015 4.536 4.550 0.001 0.000 0.292 214 Y C 2.303 178.017 175.900 -0.310 0.000 1.136 214 Y CA 1.386 59.375 58.100 -0.184 0.000 1.255 214 Y CB 0.060 38.416 38.460 -0.173 0.000 0.991 214 Y HN 0.024 nan 8.280 nan 0.000 0.552 215 S N -1.321 114.199 115.700 -0.300 0.000 2.524 215 S HA -0.080 4.391 4.470 0.001 0.000 0.216 215 S C 2.122 176.603 174.600 -0.198 0.000 0.987 215 S CA 0.589 58.575 58.200 -0.357 0.000 0.909 215 S CB -0.267 62.570 63.200 -0.605 0.000 0.781 215 S HN 0.581 nan 8.310 nan 0.000 0.521 216 S N 2.683 118.300 115.700 -0.137 0.000 2.387 216 S HA -0.160 4.310 4.470 0.001 0.000 0.230 216 S C 1.805 176.371 174.600 -0.056 0.000 1.035 216 S CA 1.563 59.714 58.200 -0.082 0.000 1.014 216 S CB -0.724 62.443 63.200 -0.054 0.000 0.836 216 S HN 0.586 nan 8.310 nan 0.000 0.466 217 S N 0.796 116.466 115.700 -0.049 0.000 2.593 217 S HA 0.309 4.780 4.470 0.001 0.000 0.217 217 S C 0.497 175.095 174.600 -0.003 0.000 0.966 217 S CA -0.599 57.592 58.200 -0.014 0.000 0.914 217 S CB -0.914 62.289 63.200 0.005 0.000 0.776 217 S HN 0.553 nan 8.310 nan 0.000 0.523 218 I N 2.419 122.967 120.570 -0.036 0.000 2.581 218 I HA 0.114 4.284 4.170 0.001 0.000 0.285 218 I C 1.765 177.882 176.117 0.001 0.000 1.129 218 I CA -0.191 61.092 61.300 -0.028 0.000 1.397 218 I CB 0.474 38.431 38.000 -0.072 0.000 1.399 218 I HN 0.281 nan 8.210 nan 0.000 0.537 219 A N 7.625 130.470 122.820 0.042 0.000 1.903 219 A HA -0.181 4.139 4.320 0.001 0.000 0.219 219 A C 1.932 179.533 177.584 0.028 0.000 1.191 219 A CA 1.613 53.685 52.037 0.057 0.000 0.638 219 A CB -0.594 18.478 19.000 0.120 0.000 0.823 219 A HN 0.798 nan 8.150 nan 0.000 0.451 220 L N -0.938 120.296 121.223 0.018 0.000 2.633 220 L HA 0.062 4.402 4.340 0.001 0.000 0.235 220 L C 1.739 178.605 176.870 -0.007 0.000 1.163 220 L CA 0.506 55.350 54.840 0.007 0.000 0.859 220 L CB -0.701 41.361 42.059 0.004 0.000 0.973 220 L HN 0.687 nan 8.230 nan 0.000 0.451 221 G N 1.460 110.252 108.800 -0.014 0.000 2.155 221 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 221 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 221 G C 0.287 175.165 174.900 -0.037 0.000 0.983 221 G CA 0.605 45.690 45.100 -0.024 0.000 0.676 221 G HN 0.595 nan 8.290 nan 0.000 0.528 222 R N -0.974 119.498 120.500 -0.047 0.000 2.680 222 R HA 0.717 5.058 4.340 0.001 0.000 0.269 222 R C -2.999 173.249 176.300 -0.086 0.000 1.026 222 R CA -1.633 54.434 56.100 -0.055 0.000 0.889 222 R CB 1.427 31.711 30.300 -0.026 0.000 1.241 222 R HN 0.089 nan 8.270 nan 0.000 0.463 223 P HA 0.045 nan 4.420 nan 0.000 0.274 223 P C -0.652 176.619 177.300 -0.049 0.000 1.256 223 P CA -0.374 62.628 63.100 -0.164 0.000 0.795 223 P CB 1.203 32.777 31.700 -0.210 0.000 1.038 224 S N -0.618 115.061 115.700 -0.034 0.000 2.646 224 S HA 0.541 5.011 4.470 0.001 0.000 0.276 224 S C -0.215 174.416 174.600 0.051 0.000 1.222 224 S CA -0.648 57.558 58.200 0.011 0.000 1.014 224 S CB 0.233 63.439 63.200 0.010 0.000 0.991 224 S HN 0.379 nan 8.310 nan 0.000 0.533 225 V N 1.744 121.682 119.914 0.039 0.000 3.001 225 V HA 0.611 4.731 4.120 0.001 0.000 0.314 225 V C -2.301 173.812 176.094 0.032 0.000 1.099 225 V CA -2.186 60.138 62.300 0.040 0.000 0.989 225 V CB 0.846 32.686 31.823 0.027 0.000 1.040 225 V HN 0.605 nan 8.190 nan 0.000 0.434 226 P HA -0.243 nan 4.420 nan 0.000 0.217 226 P C 1.587 178.887 177.300 -0.001 0.000 1.158 226 P CA 2.263 65.375 63.100 0.019 0.000 0.887 226 P CB 0.227 31.938 31.700 0.018 0.000 0.792 227 E N -0.521 119.680 120.200 0.001 0.000 2.130 227 E HA -0.267 4.083 4.350 0.001 0.000 0.196 227 E C 1.467 178.062 176.600 -0.008 0.000 0.998 227 E CA 1.543 57.941 56.400 -0.005 0.000 0.806 227 E CB -0.426 29.275 29.700 0.002 0.000 0.738 227 E HN 0.212 nan 8.360 nan 0.000 0.459 228 D N -0.004 120.396 120.400 -0.001 0.000 2.104 228 D HA -0.157 4.483 4.640 0.001 0.000 0.194 228 D C 2.085 178.380 176.300 -0.008 0.000 0.994 228 D CA 1.372 55.372 54.000 0.000 0.000 0.830 228 D CB -0.216 40.589 40.800 0.008 0.000 0.959 228 D HN 0.166 nan 8.370 nan 0.000 0.452 229 V N 1.506 121.411 119.914 -0.015 0.000 2.453 229 V HA -0.161 3.959 4.120 0.001 0.000 0.247 229 V C 2.559 178.573 176.094 -0.132 0.000 1.048 229 V CA 1.523 63.791 62.300 -0.053 0.000 1.049 229 V CB -0.768 31.031 31.823 -0.040 0.000 0.672 229 V HN 0.162 nan 8.190 nan 0.000 0.457 230 A N 0.765 123.521 122.820 -0.107 0.000 2.024 230 A HA -0.102 4.218 4.320 0.001 0.000 0.220 230 A C 2.399 179.942 177.584 -0.068 0.000 1.164 230 A CA 1.843 53.812 52.037 -0.114 0.000 0.643 230 A CB -1.122 17.837 19.000 -0.068 0.000 0.806 230 A HN 0.529 nan 8.150 nan 0.000 0.451 231 G N -0.038 108.742 108.800 -0.034 0.000 2.446 231 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 231 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 231 G C 1.475 176.390 174.900 0.025 0.000 1.168 231 G CA 1.302 46.401 45.100 -0.001 0.000 0.771 231 G HN 0.559 nan 8.290 nan 0.000 0.551 232 L N 0.782 122.013 121.223 0.014 0.000 2.072 232 L HA 0.097 4.437 4.340 0.001 0.000 0.205 232 L C 2.834 179.748 176.870 0.074 0.000 1.079 232 L CA 1.305 56.191 54.840 0.077 0.000 0.752 232 L CB -0.472 41.632 42.059 0.074 0.000 0.906 232 L HN 0.065 nan 8.230 nan 0.000 0.436 233 V N -0.821 119.045 119.914 -0.080 0.000 2.490 233 V HA -0.252 3.868 4.120 0.001 0.000 0.250 233 V C 2.790 178.843 176.094 -0.067 0.000 1.061 233 V CA 1.644 63.860 62.300 -0.141 0.000 1.064 233 V CB -0.877 30.742 31.823 -0.339 0.000 0.670 233 V HN 0.651 nan 8.190 nan 0.000 0.461 234 S N -0.012 115.679 115.700 -0.015 0.000 2.365 234 S HA -0.270 4.201 4.470 0.001 0.000 0.225 234 S C 1.948 176.608 174.600 0.101 0.000 1.039 234 S CA 2.214 60.437 58.200 0.038 0.000 1.033 234 S CB -0.470 62.770 63.200 0.067 0.000 0.887 234 S HN 0.612 nan 8.310 nan 0.000 0.447 235 F N 2.182 122.131 119.950 -0.002 0.000 2.134 235 F HA 0.029 4.556 4.527 0.001 0.000 0.299 235 F C 1.783 177.594 175.800 0.018 0.000 1.097 235 F CA 1.486 59.495 58.000 0.016 0.000 1.264 235 F CB -0.592 38.416 39.000 0.013 0.000 1.001 235 F HN 0.215 nan 8.300 nan 0.000 0.479 236 L N -0.115 120.976 121.223 -0.220 0.000 2.275 236 L HA -0.109 4.231 4.340 0.001 0.000 0.215 236 L C 2.500 179.232 176.870 -0.230 0.000 1.119 236 L CA 0.968 55.620 54.840 -0.314 0.000 0.790 236 L CB -1.015 40.987 42.059 -0.094 0.000 0.919 236 L HN 0.305 nan 8.230 nan 0.000 0.443 237 A N -0.720 122.005 122.820 -0.158 0.000 2.147 237 A HA 0.067 4.387 4.320 0.001 0.000 0.211 237 A C 1.396 179.011 177.584 0.051 0.000 1.160 237 A CA 0.424 52.383 52.037 -0.129 0.000 0.781 237 A CB -0.078 18.735 19.000 -0.312 0.000 0.842 237 A HN 0.404 nan 8.150 nan 0.000 0.475 238 S N -0.723 114.980 115.700 0.006 0.000 2.669 238 S HA 0.285 4.755 4.470 0.001 0.000 0.270 238 S C 0.553 175.132 174.600 -0.034 0.000 1.225 238 S CA -0.338 57.892 58.200 0.050 0.000 0.991 238 S CB 0.747 63.996 63.200 0.081 0.000 0.987 238 S HN 0.241 nan 8.310 nan 0.000 0.552 239 E N 1.175 121.376 120.200 0.002 0.000 2.268 239 E HA -0.110 4.240 4.350 0.001 0.000 0.195 239 E C 1.551 178.152 176.600 0.003 0.000 0.995 239 E CA 0.792 57.186 56.400 -0.009 0.000 0.836 239 E CB -0.764 28.938 29.700 0.002 0.000 0.763 239 E HN 0.752 nan 8.360 nan 0.000 0.491 240 N N 0.698 119.427 118.700 0.047 0.000 2.258 240 N HA -0.130 4.611 4.740 0.001 0.000 0.187 240 N C 1.392 176.986 175.510 0.141 0.000 1.012 240 N CA 1.270 54.423 53.050 0.171 0.000 0.870 240 N CB 0.020 38.731 38.487 0.373 0.000 0.977 240 N HN 0.075 nan 8.380 nan 0.000 0.434 241 S N -0.584 114.948 115.700 -0.280 0.000 2.577 241 S HA 0.188 4.658 4.470 0.001 0.000 0.219 241 S C 1.046 175.554 174.600 -0.153 0.000 0.962 241 S CA -0.362 57.545 58.200 -0.488 0.000 0.921 241 S CB 0.166 62.670 63.200 -1.159 0.000 0.789 241 S HN 0.159 nan 8.310 nan 0.000 0.497 242 N N 1.670 120.343 118.700 -0.045 0.000 2.184 242 N HA -0.140 4.600 4.740 0.001 0.000 0.190 242 N C 0.598 176.169 175.510 0.102 0.000 1.011 242 N CA 1.282 54.342 53.050 0.016 0.000 0.867 242 N CB -0.545 37.967 38.487 0.041 0.000 0.993 242 N HN 0.631 nan 8.380 nan 0.000 0.433 243 Y N 0.347 120.642 120.300 -0.008 0.000 2.532 243 Y HA 0.326 4.877 4.550 0.001 0.000 0.283 243 Y C -0.336 175.577 175.900 0.022 0.000 1.181 243 Y CA -0.401 57.705 58.100 0.010 0.000 1.256 243 Y CB 0.341 38.816 38.460 0.026 0.000 1.112 243 Y HN -0.307 nan 8.280 nan 0.000 0.521 244 V N 0.440 120.352 119.914 -0.003 0.000 2.417 244 V HA 0.537 4.657 4.120 0.001 0.000 0.291 244 V C -0.098 175.952 176.094 -0.072 0.000 1.024 244 V CA -0.441 61.844 62.300 -0.025 0.000 0.861 244 V CB 1.636 33.492 31.823 0.055 0.000 0.985 244 V HN 0.163 nan 8.190 nan 0.000 0.436 245 T N 2.576 117.079 114.554 -0.085 0.000 2.942 245 T HA 0.577 4.927 4.350 0.001 0.000 0.327 245 T C 0.515 175.181 174.700 -0.056 0.000 1.360 245 T CA 0.650 62.707 62.100 -0.071 0.000 1.055 245 T CB 1.393 70.210 68.868 -0.085 0.000 1.261 245 T HN 1.658 nan 8.240 nan 0.000 0.485 246 G N 2.729 111.503 108.800 -0.043 0.000 2.168 246 G HA2 -0.180 3.781 3.960 0.001 0.000 0.257 246 G HA3 -0.180 3.781 3.960 0.001 0.000 0.257 246 G C -0.062 174.818 174.900 -0.034 0.000 0.997 246 G CA 0.338 45.414 45.100 -0.041 0.000 0.708 246 G HN 0.718 nan 8.290 nan 0.000 0.520 247 Q N -0.675 119.112 119.800 -0.022 0.000 2.226 247 Q HA 0.649 4.989 4.340 0.001 0.000 0.256 247 Q C -0.021 175.973 176.000 -0.010 0.000 0.962 247 Q CA -0.687 55.112 55.803 -0.008 0.000 0.887 247 Q CB 2.320 31.070 28.738 0.021 0.000 1.282 247 Q HN 0.291 nan 8.270 nan 0.000 0.449 248 V N 3.099 123.002 119.914 -0.018 0.000 2.326 248 V HA 0.381 4.502 4.120 0.001 0.000 0.281 248 V C -0.278 175.815 176.094 -0.001 0.000 1.015 248 V CA -0.353 61.928 62.300 -0.032 0.000 0.823 248 V CB 0.832 32.606 31.823 -0.081 0.000 1.009 248 V HN 0.679 nan 8.190 nan 0.000 0.436 249 M N 5.579 125.203 119.600 0.040 0.000 2.180 249 M HA 0.513 4.993 4.480 0.001 0.000 0.350 249 M C -0.626 175.709 176.300 0.058 0.000 1.125 249 M CA -0.296 55.040 55.300 0.059 0.000 1.031 249 M CB 1.546 34.211 32.600 0.108 0.000 1.623 249 M HN 0.397 nan 8.290 nan 0.000 0.451 250 L N 4.161 125.399 121.223 0.024 0.000 2.319 250 L HA 0.305 4.646 4.340 0.001 0.000 0.280 250 L C -0.291 176.590 176.870 0.019 0.000 1.099 250 L CA -0.546 54.300 54.840 0.010 0.000 0.828 250 L CB 0.591 42.623 42.059 -0.045 0.000 1.150 250 L HN 0.485 nan 8.230 nan 0.000 0.442 251 V N 0.749 120.687 119.914 0.040 0.000 2.320 251 V HA 0.182 4.303 4.120 0.001 0.000 0.257 251 V C -0.199 175.908 176.094 0.021 0.000 0.996 251 V CA -0.497 61.824 62.300 0.034 0.000 0.928 251 V CB 0.399 32.256 31.823 0.057 0.000 1.169 251 V HN 0.838 nan 8.190 nan 0.000 0.475 252 D N 0.936 121.328 120.400 -0.013 0.000 2.469 252 D HA 0.226 4.866 4.640 0.001 0.000 0.215 252 D C 1.521 177.798 176.300 -0.039 0.000 1.154 252 D CA 0.416 54.401 54.000 -0.025 0.000 0.832 252 D CB 0.782 41.556 40.800 -0.043 0.000 1.008 252 D HN 0.671 nan 8.370 nan 0.000 0.506 253 G N 0.068 108.851 108.800 -0.028 0.000 2.162 253 G HA2 -0.005 3.955 3.960 0.001 0.000 0.260 253 G HA3 -0.005 3.955 3.960 0.001 0.000 0.260 253 G C 0.880 175.777 174.900 -0.005 0.000 0.976 253 G CA 0.274 45.365 45.100 -0.016 0.000 0.655 253 G HN 1.433 nan 8.290 nan 0.000 0.533 254 G N -1.749 107.024 108.800 -0.046 0.000 2.858 254 G HA2 0.168 4.128 3.960 0.001 0.000 0.272 254 G HA3 0.168 4.128 3.960 0.001 0.000 0.272 254 G C 0.324 175.184 174.900 -0.067 0.000 1.003 254 G CA 0.632 45.715 45.100 -0.029 0.000 1.241 254 G HN 0.936 nan 8.290 nan 0.000 0.569 255 M N -0.083 119.349 119.600 -0.280 0.000 2.330 255 M HA 0.390 4.870 4.480 0.001 0.000 0.207 255 M C 0.762 176.917 176.300 -0.241 0.000 1.622 255 M CA 0.655 55.876 55.300 -0.132 0.000 1.045 255 M CB 0.721 33.295 32.600 -0.043 0.000 1.461 255 M HN 0.275 nan 8.290 nan 0.000 0.564 256 L N -0.556 120.390 121.223 -0.460 0.000 2.354 256 L HA 0.374 4.714 4.340 0.001 0.000 0.264 256 L C -0.774 175.649 176.870 -0.746 0.000 1.008 256 L CA -0.611 54.007 54.840 -0.370 0.000 0.819 256 L CB 1.996 43.995 42.059 -0.100 0.000 1.339 256 L HN 0.205 nan 8.230 nan 0.000 0.420 257 Y N -0.648 119.668 120.300 0.026 0.000 2.527 257 Y HA 0.213 4.764 4.550 0.001 0.000 0.247 257 Y C 0.840 176.748 175.900 0.013 0.000 1.138 257 Y CA -0.659 57.451 58.100 0.018 0.000 1.228 257 Y CB 0.312 38.780 38.460 0.014 0.000 1.252 257 Y HN 0.689 nan 8.280 nan 0.000 0.531 258 N N 0.000 118.752 118.700 0.086 0.000 1.763 258 N HA 0.000 4.740 4.740 0.001 0.000 0.220 258 N CA 0.000 53.082 53.050 0.054 0.000 0.885 258 N CB 0.000 38.498 38.487 0.018 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667