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 1m5w_1_C DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 E N 0.396 120.607 120.200 0.018 0.000 2.366 3 E HA 0.436 4.786 4.350 0.000 0.000 0.266 3 E C -1.245 175.324 176.600 -0.051 0.000 1.051 3 E CA -0.208 56.185 56.400 -0.011 0.000 0.884 3 E CB 1.221 30.918 29.700 -0.006 0.000 1.006 3 E HN 0.575 nan 8.360 nan 0.000 0.417 4 L N 5.339 126.520 121.223 -0.070 0.000 2.325 4 L HA 0.394 4.734 4.340 0.000 0.000 0.281 4 L C -0.800 175.992 176.870 -0.130 0.000 1.004 4 L CA -0.608 54.170 54.840 -0.103 0.000 0.823 4 L CB 0.817 42.837 42.059 -0.065 0.000 1.236 4 L HN 0.412 nan 8.230 nan 0.000 0.415 5 L N 4.852 125.954 121.223 -0.202 0.000 2.352 5 L HA 0.536 4.876 4.340 0.000 0.000 0.269 5 L C -0.612 176.176 176.870 -0.136 0.000 1.034 5 L CA -0.701 54.033 54.840 -0.177 0.000 0.806 5 L CB 2.065 43.972 42.059 -0.254 0.000 1.244 5 L HN 0.490 nan 8.230 nan 0.000 0.447 6 L N 1.100 122.262 121.223 -0.101 0.000 2.356 6 L HA 0.647 4.987 4.340 0.000 0.000 0.277 6 L C -0.403 176.422 176.870 -0.076 0.000 0.996 6 L CA -0.243 54.546 54.840 -0.085 0.000 0.822 6 L CB 1.735 43.753 42.059 -0.069 0.000 1.256 6 L HN 0.705 nan 8.230 nan 0.000 0.413 7 G N 4.614 113.367 108.800 -0.078 0.000 2.468 7 G HA2 0.496 4.456 3.960 0.000 0.000 0.315 7 G HA3 0.496 4.456 3.960 0.000 0.000 0.315 7 G C -0.790 174.077 174.900 -0.054 0.000 1.203 7 G CA -0.283 44.777 45.100 -0.066 0.000 0.962 7 G HN 0.384 nan 8.290 nan 0.000 0.476 8 V N 3.596 123.484 119.914 -0.044 0.000 2.461 8 V HA 0.199 4.319 4.120 0.000 0.000 0.275 8 V C 0.218 176.291 176.094 -0.035 0.000 1.047 8 V CA -1.074 61.201 62.300 -0.041 0.000 0.955 8 V CB 1.273 33.077 31.823 -0.031 0.000 0.988 8 V HN 0.738 nan 8.190 nan 0.000 0.471 9 N N 5.588 124.264 118.700 -0.040 0.000 2.422 9 N HA 0.221 4.961 4.740 0.000 0.000 0.266 9 N C 0.207 175.695 175.510 -0.036 0.000 1.007 9 N CA -0.581 52.449 53.050 -0.033 0.000 0.941 9 N CB 1.518 39.985 38.487 -0.034 0.000 1.115 9 N HN 0.646 nan 8.380 nan 0.000 0.492 10 I N 0.422 120.976 120.570 -0.028 0.000 3.891 10 I HA 0.253 4.423 4.170 0.000 0.000 0.331 10 I C 0.276 176.371 176.117 -0.037 0.000 1.406 10 I CA -0.151 61.137 61.300 -0.020 0.000 1.139 10 I CB -0.503 37.491 38.000 -0.010 0.000 1.056 10 I HN 0.209 nan 8.210 nan 0.000 0.399 11 D N 1.878 122.220 120.400 -0.097 0.000 2.133 11 D HA -0.232 4.408 4.640 0.000 0.000 0.195 11 D C 1.664 177.841 176.300 -0.206 0.000 0.997 11 D CA 1.869 55.666 54.000 -0.338 0.000 0.840 11 D CB -0.287 40.111 40.800 -0.670 0.000 0.947 11 D HN 0.480 nan 8.370 nan 0.000 0.452 12 H N -0.419 118.542 119.070 -0.182 0.000 2.545 12 H HA 0.073 4.629 4.556 -0.000 0.000 0.282 12 H C 1.965 177.282 175.328 -0.018 0.000 1.020 12 H CA 0.208 56.224 56.048 -0.054 0.000 1.243 12 H CB -0.225 29.562 29.762 0.043 0.000 1.377 12 H HN 0.172 nan 8.280 nan 0.000 0.581 13 I N -0.218 120.396 120.570 0.075 0.000 2.286 13 I HA -0.183 3.987 4.170 0.000 0.000 0.245 13 I C 2.450 178.589 176.117 0.036 0.000 1.104 13 I CA 1.096 62.430 61.300 0.055 0.000 1.397 13 I CB -0.155 37.872 38.000 0.044 0.000 1.072 13 I HN 0.254 nan 8.210 nan 0.000 0.417 14 A N 0.216 123.045 122.820 0.015 0.000 1.968 14 A HA -0.183 4.137 4.320 0.000 0.000 0.217 14 A C 2.439 180.041 177.584 0.030 0.000 1.169 14 A CA 1.971 54.024 52.037 0.026 0.000 0.638 14 A CB -1.230 17.799 19.000 0.048 0.000 0.812 14 A HN 0.503 nan 8.150 nan 0.000 0.446 15 T N -2.050 112.510 114.554 0.008 0.000 2.833 15 T HA -0.111 4.239 4.350 0.000 0.000 0.269 15 T C 1.705 176.395 174.700 -0.017 0.000 1.054 15 T CA 1.523 63.612 62.100 -0.019 0.000 1.135 15 T CB -0.357 68.412 68.868 -0.166 0.000 0.869 15 T HN 0.148 nan 8.240 nan 0.000 0.466 16 L N 0.745 121.971 121.223 0.004 0.000 2.109 16 L HA 0.263 4.603 4.340 0.000 0.000 0.207 16 L C 2.955 179.825 176.870 0.000 0.000 1.086 16 L CA 1.315 56.166 54.840 0.018 0.000 0.760 16 L CB -0.522 41.565 42.059 0.047 0.000 0.910 16 L HN 0.208 nan 8.230 nan 0.000 0.437 17 R N -0.600 119.895 120.500 -0.009 0.000 2.066 17 R HA -0.157 4.183 4.340 0.000 0.000 0.232 17 R C 1.888 178.141 176.300 -0.078 0.000 1.131 17 R CA 1.725 57.789 56.100 -0.060 0.000 0.955 17 R CB -0.236 30.038 30.300 -0.044 0.000 0.851 17 R HN 0.359 nan 8.270 nan 0.000 0.432 18 N N 0.917 119.591 118.700 -0.044 0.000 2.348 18 N HA -0.127 4.613 4.740 0.000 0.000 0.185 18 N C 1.456 176.938 175.510 -0.046 0.000 1.019 18 N CA 1.234 54.258 53.050 -0.044 0.000 0.880 18 N CB -0.341 38.130 38.487 -0.026 0.000 0.965 18 N HN 0.348 nan 8.380 nan 0.000 0.437 19 A N 0.322 123.118 122.820 -0.039 0.000 2.032 19 A HA -0.117 4.203 4.320 0.000 0.000 0.221 19 A C 1.198 178.759 177.584 -0.039 0.000 1.165 19 A CA 1.304 53.323 52.037 -0.031 0.000 0.645 19 A CB 0.065 19.055 19.000 -0.016 0.000 0.807 19 A HN 0.054 nan 8.150 nan 0.000 0.453 20 R N -3.333 117.129 120.500 -0.063 0.000 2.930 20 R HA 0.461 4.801 4.340 0.000 0.000 0.257 20 R C 0.919 177.159 176.300 -0.100 0.000 1.107 20 R CA -0.054 56.000 56.100 -0.077 0.000 0.999 20 R CB 0.566 30.807 30.300 -0.099 0.000 1.209 20 R HN 0.096 nan 8.270 nan 0.000 0.486 21 G N 0.196 108.940 108.800 -0.093 0.000 3.181 21 G HA2 -0.054 3.906 3.960 0.000 0.000 0.219 21 G HA3 -0.054 3.906 3.960 0.000 0.000 0.219 21 G C 0.522 175.344 174.900 -0.129 0.000 1.182 21 G CA 0.284 45.331 45.100 -0.089 0.000 0.791 21 G HN 0.601 nan 8.290 nan 0.000 0.537 22 T N -2.967 111.451 114.554 -0.228 0.000 2.726 22 T HA 0.493 4.843 4.350 0.000 0.000 0.294 22 T C 1.522 176.036 174.700 -0.310 0.000 1.013 22 T CA 0.260 62.136 62.100 -0.373 0.000 0.996 22 T CB 1.728 70.054 68.868 -0.904 0.000 1.016 22 T HN 0.149 nan 8.240 nan 0.000 0.529 23 A N 0.280 122.939 122.820 -0.268 0.000 2.169 23 A HA 0.320 4.640 4.320 0.000 0.000 0.210 23 A C 0.520 178.078 177.584 -0.044 0.000 1.168 23 A CA -0.186 51.795 52.037 -0.094 0.000 0.813 23 A CB -0.555 18.452 19.000 0.012 0.000 0.861 23 A HN 0.894 nan 8.150 nan 0.000 0.481 24 Y N -0.548 119.762 120.300 0.018 0.000 2.387 24 Y HA 0.714 5.264 4.550 -0.000 0.000 0.330 24 Y C -2.901 173.010 175.900 0.019 0.000 1.133 24 Y CA -4.375 53.737 58.100 0.020 0.000 1.152 24 Y CB 0.362 38.832 38.460 0.017 0.000 1.215 24 Y HN -0.084 nan 8.280 nan 0.000 0.466 25 P HA 0.058 nan 4.420 nan 0.000 0.278 25 P C -0.983 176.384 177.300 0.113 0.000 1.238 25 P CA -0.141 63.070 63.100 0.186 0.000 0.794 25 P CB 1.475 33.256 31.700 0.135 0.000 0.955 26 D N 3.035 123.503 120.400 0.113 0.000 2.280 26 D HA 0.188 4.828 4.640 0.000 0.000 0.243 26 D C -1.608 174.737 176.300 0.075 0.000 1.129 26 D CA -2.266 51.785 54.000 0.085 0.000 0.848 26 D CB 1.187 42.044 40.800 0.095 0.000 1.107 26 D HN 0.072 nan 8.370 nan 0.000 0.471 27 P HA -0.136 nan 4.420 nan 0.000 0.219 27 P C 1.523 178.846 177.300 0.039 0.000 1.146 27 P CA 0.488 63.611 63.100 0.039 0.000 0.808 27 P CB 0.462 32.177 31.700 0.024 0.000 0.779 28 V N -0.257 119.692 119.914 0.058 0.000 2.407 28 V HA -0.270 3.850 4.120 0.000 0.000 0.248 28 V C 2.630 178.827 176.094 0.172 0.000 1.055 28 V CA 1.879 64.222 62.300 0.072 0.000 1.049 28 V CB -1.095 30.797 31.823 0.114 0.000 0.662 28 V HN 0.221 nan 8.190 nan 0.000 0.455 29 Q N -0.199 119.713 119.800 0.186 0.000 2.083 29 Q HA -0.159 4.181 4.340 0.000 0.000 0.198 29 Q C 2.305 178.415 176.000 0.185 0.000 0.969 29 Q CA 1.673 57.613 55.803 0.228 0.000 0.838 29 Q CB -0.240 28.581 28.738 0.137 0.000 0.900 29 Q HN 0.614 nan 8.270 nan 0.000 0.436 30 A N 0.940 123.825 122.820 0.108 0.000 1.940 30 A HA -0.163 4.157 4.320 0.000 0.000 0.219 30 A C 2.280 179.896 177.584 0.053 0.000 1.176 30 A CA 1.739 53.820 52.037 0.073 0.000 0.631 30 A CB -0.964 18.064 19.000 0.047 0.000 0.814 30 A HN 0.559 nan 8.150 nan 0.000 0.446 31 A N -0.926 121.900 122.820 0.009 0.000 1.883 31 A HA -0.081 4.239 4.320 0.000 0.000 0.217 31 A C 2.016 179.555 177.584 -0.076 0.000 1.186 31 A CA 1.601 53.588 52.037 -0.083 0.000 0.624 31 A CB -0.861 18.019 19.000 -0.200 0.000 0.822 31 A HN 0.503 nan 8.150 nan 0.000 0.444 32 F N 0.106 120.063 119.950 0.011 0.000 2.069 32 F HA -0.211 4.316 4.527 0.000 0.000 0.298 32 F C 2.320 178.124 175.800 0.007 0.000 1.113 32 F CA 1.274 59.279 58.000 0.009 0.000 1.214 32 F CB -0.229 38.776 39.000 0.009 0.000 0.978 32 F HN 0.131 nan 8.300 nan 0.000 0.474 33 I N 0.214 120.908 120.570 0.206 0.000 2.163 33 I HA -0.325 3.845 4.170 0.000 0.000 0.243 33 I C 2.685 178.845 176.117 0.073 0.000 1.085 33 I CA 1.662 63.030 61.300 0.114 0.000 1.347 33 I CB -1.815 36.236 38.000 0.084 0.000 1.044 33 I HN 0.113 nan 8.210 nan 0.000 0.408 34 A N 0.574 123.426 122.820 0.053 0.000 1.877 34 A HA -0.204 4.116 4.320 0.000 0.000 0.216 34 A C 2.182 179.778 177.584 0.019 0.000 1.186 34 A CA 1.509 53.561 52.037 0.025 0.000 0.620 34 A CB -0.686 18.318 19.000 0.007 0.000 0.822 34 A HN 0.500 nan 8.150 nan 0.000 0.443 35 E N -0.482 119.729 120.200 0.018 0.000 2.265 35 E HA -0.197 4.153 4.350 0.000 0.000 0.196 35 E C 1.626 178.246 176.600 0.034 0.000 0.996 35 E CA 1.169 57.576 56.400 0.012 0.000 0.832 35 E CB -0.119 29.576 29.700 -0.007 0.000 0.756 35 E HN 0.748 nan 8.360 nan 0.000 0.491 36 Q N -0.983 118.850 119.800 0.056 0.000 2.282 36 Q HA 0.217 4.557 4.340 0.000 0.000 0.206 36 Q C 0.988 177.009 176.000 0.035 0.000 0.878 36 Q CA 0.097 55.931 55.803 0.052 0.000 0.944 36 Q CB 1.084 29.866 28.738 0.073 0.000 1.100 36 Q HN 0.113 nan 8.270 nan 0.000 0.509 37 A N -0.590 122.248 122.820 0.030 0.000 2.508 37 A HA 0.551 4.871 4.320 0.000 0.000 0.257 37 A C 1.135 178.728 177.584 0.015 0.000 1.226 37 A CA 0.484 52.535 52.037 0.023 0.000 0.947 37 A CB 0.574 19.590 19.000 0.027 0.000 1.079 37 A HN 0.316 nan 8.150 nan 0.000 0.531 38 G N -1.787 107.018 108.800 0.009 0.000 2.425 38 G HA2 0.265 4.225 3.960 0.000 0.000 0.177 38 G HA3 0.265 4.225 3.960 0.000 0.000 0.177 38 G C 0.356 175.249 174.900 -0.012 0.000 0.999 38 G CA -0.033 45.066 45.100 -0.001 0.000 0.723 38 G HN 1.356 nan 8.290 nan 0.000 0.491 39 A N 0.763 123.577 122.820 -0.010 0.000 2.409 39 A HA 0.578 4.898 4.320 0.000 0.000 0.267 39 A C 0.814 178.385 177.584 -0.022 0.000 1.127 39 A CA 0.476 52.500 52.037 -0.021 0.000 0.795 39 A CB 0.323 19.312 19.000 -0.019 0.000 1.061 39 A HN 0.143 nan 8.150 nan 0.000 0.502 40 D N 1.617 121.998 120.400 -0.031 0.000 2.350 40 D HA 0.239 4.879 4.640 0.000 0.000 0.213 40 D C 0.747 177.038 176.300 -0.016 0.000 1.031 40 D CA 1.363 55.347 54.000 -0.027 0.000 0.861 40 D CB 0.703 41.477 40.800 -0.043 0.000 0.926 40 D HN 0.745 nan 8.370 nan 0.000 0.520 41 G N 0.216 109.005 108.800 -0.018 0.000 2.579 41 G HA2 0.426 4.386 3.960 0.000 0.000 0.292 41 G HA3 0.426 4.386 3.960 0.000 0.000 0.292 41 G C -1.659 173.234 174.900 -0.012 0.000 1.484 41 G CA -0.591 44.510 45.100 0.002 0.000 0.813 41 G HN -0.103 nan 8.290 nan 0.000 0.515 42 I N 1.145 121.712 120.570 -0.005 0.000 2.433 42 I HA 0.493 4.663 4.170 0.000 0.000 0.292 42 I C 0.016 176.135 176.117 0.003 0.000 1.001 42 I CA -0.539 60.751 61.300 -0.016 0.000 1.119 42 I CB 1.459 39.435 38.000 -0.039 0.000 1.289 42 I HN 0.334 nan 8.210 nan 0.000 0.438 43 T N 6.042 120.593 114.554 -0.004 0.000 2.823 43 T HA 0.702 5.052 4.350 0.000 0.000 0.279 43 T C -0.201 174.508 174.700 0.015 0.000 0.998 43 T CA -0.515 61.589 62.100 0.007 0.000 0.994 43 T CB 1.999 70.860 68.868 -0.011 0.000 0.960 43 T HN 0.445 nan 8.240 nan 0.000 0.448 44 V N 0.768 120.706 119.914 0.040 0.000 2.841 44 V HA 0.550 4.670 4.120 0.000 0.000 0.310 44 V C -0.920 175.260 176.094 0.143 0.000 1.090 44 V CA -1.047 61.293 62.300 0.067 0.000 0.930 44 V CB 1.925 33.781 31.823 0.055 0.000 1.014 44 V HN 1.051 nan 8.190 nan 0.000 0.425 45 H N 4.274 123.384 119.070 0.067 0.000 2.638 45 H HA 0.528 5.084 4.556 0.000 0.000 0.303 45 H C -1.066 174.354 175.328 0.154 0.000 1.034 45 H CA -0.896 55.213 56.048 0.103 0.000 1.225 45 H CB 1.614 31.452 29.762 0.128 0.000 1.394 45 H HN 0.827 nan 8.280 nan 0.000 0.477 46 L N 7.135 128.527 121.223 0.282 0.000 2.334 46 L HA 0.284 4.624 4.340 0.000 0.000 0.286 46 L C -0.092 176.796 176.870 0.030 0.000 1.108 46 L CA -0.327 54.580 54.840 0.111 0.000 0.875 46 L CB -0.209 41.904 42.059 0.091 0.000 1.246 46 L HN 0.703 nan 8.230 nan 0.000 0.439 47 R N 2.403 122.777 120.500 -0.210 0.000 2.539 47 R HA 0.026 4.366 4.340 0.000 0.000 0.275 47 R C 1.295 177.517 176.300 -0.130 0.000 1.077 47 R CA -0.202 55.731 56.100 -0.277 0.000 1.097 47 R CB 0.875 30.877 30.300 -0.497 0.000 1.018 47 R HN 0.657 nan 8.270 nan 0.000 0.483 48 E N 1.314 121.468 120.200 -0.076 0.000 2.118 48 E HA -0.242 4.108 4.350 0.000 0.000 0.195 48 E C 0.340 176.897 176.600 -0.071 0.000 0.992 48 E CA 1.754 58.124 56.400 -0.049 0.000 0.804 48 E CB -0.066 29.618 29.700 -0.027 0.000 0.741 48 E HN 0.679 nan 8.360 nan 0.000 0.458 49 D N 0.574 120.911 120.400 -0.104 0.000 2.336 49 D HA -0.088 4.552 4.640 0.000 0.000 0.229 49 D C -0.086 176.138 176.300 -0.126 0.000 1.061 49 D CA -0.170 53.768 54.000 -0.104 0.000 0.875 49 D CB -0.069 40.666 40.800 -0.107 0.000 0.904 49 D HN -0.023 nan 8.370 nan 0.000 0.525 50 R N 0.288 120.702 120.500 -0.143 0.000 3.301 50 R HA -0.264 4.076 4.340 0.000 0.000 0.249 50 R C 1.148 177.343 176.300 -0.175 0.000 0.964 50 R CA 0.688 56.705 56.100 -0.138 0.000 0.653 50 R CB -2.764 27.491 30.300 -0.075 0.000 1.043 50 R HN 0.486 nan 8.270 nan 0.000 0.454 51 R N 0.550 120.873 120.500 -0.295 0.000 2.083 51 R HA -0.215 4.125 4.340 0.000 0.000 0.237 51 R C 1.531 177.696 176.300 -0.224 0.000 1.137 51 R CA 2.474 58.393 56.100 -0.301 0.000 0.951 51 R CB 0.064 30.109 30.300 -0.425 0.000 0.851 51 R HN 0.752 nan 8.270 nan 0.000 0.434 52 H N -2.023 116.987 119.070 -0.100 0.000 2.654 52 H HA 0.293 4.849 4.556 -0.000 0.000 0.170 52 H C 0.422 175.718 175.328 -0.053 0.000 1.045 52 H CA -0.681 55.320 56.048 -0.079 0.000 1.178 52 H CB -0.325 29.384 29.762 -0.087 0.000 1.162 52 H HN -0.124 nan 8.280 nan 0.000 0.399 53 I N 3.688 124.526 120.570 0.446 0.000 2.752 53 I HA 0.136 4.306 4.170 0.000 0.000 0.287 53 I C 0.830 176.998 176.117 0.085 0.000 1.188 53 I CA 0.637 62.053 61.300 0.194 0.000 1.427 53 I CB 0.585 38.702 38.000 0.194 0.000 1.365 53 I HN 0.763 nan 8.210 nan 0.000 0.585 54 T N 0.888 115.470 114.554 0.046 0.000 2.927 54 T HA 0.379 4.729 4.350 0.000 0.000 0.286 54 T C 0.642 175.353 174.700 0.019 0.000 1.040 54 T CA -0.675 61.434 62.100 0.016 0.000 1.010 54 T CB 1.438 70.309 68.868 0.006 0.000 1.177 54 T HN 0.444 nan 8.240 nan 0.000 0.546 55 D N -0.264 120.142 120.400 0.009 0.000 2.144 55 D HA -0.076 4.564 4.640 0.000 0.000 0.199 55 D C 2.140 178.448 176.300 0.013 0.000 0.984 55 D CA 0.637 54.644 54.000 0.011 0.000 0.834 55 D CB -0.049 40.754 40.800 0.006 0.000 0.955 55 D HN 0.430 nan 8.370 nan 0.000 0.465 56 R N 1.303 121.809 120.500 0.011 0.000 2.083 56 R HA -0.167 4.173 4.340 0.000 0.000 0.237 56 R C 1.050 177.360 176.300 0.017 0.000 1.137 56 R CA 1.644 57.752 56.100 0.013 0.000 0.951 56 R CB -0.551 29.755 30.300 0.010 0.000 0.851 56 R HN 0.164 nan 8.270 nan 0.000 0.434 57 D N 0.327 120.739 120.400 0.020 0.000 2.092 57 D HA -0.133 4.507 4.640 0.000 0.000 0.193 57 D C 2.097 178.408 176.300 0.018 0.000 0.994 57 D CA 1.540 55.553 54.000 0.022 0.000 0.828 57 D CB -0.406 40.410 40.800 0.028 0.000 0.963 57 D HN 0.104 nan 8.370 nan 0.000 0.450 58 V N 1.173 121.100 119.914 0.022 0.000 2.332 58 V HA -0.266 3.854 4.120 0.000 0.000 0.248 58 V C 2.599 178.700 176.094 0.013 0.000 1.055 58 V CA 1.904 64.216 62.300 0.020 0.000 1.038 58 V CB -0.532 31.308 31.823 0.027 0.000 0.651 58 V HN 0.159 nan 8.190 nan 0.000 0.450 59 R N -0.125 120.383 120.500 0.013 0.000 2.073 59 R HA -0.153 4.187 4.340 0.000 0.000 0.234 59 R C 2.245 178.552 176.300 0.011 0.000 1.134 59 R CA 1.860 57.966 56.100 0.011 0.000 0.952 59 R CB -0.166 30.141 30.300 0.012 0.000 0.850 59 R HN 0.375 nan 8.270 nan 0.000 0.433 60 I N 0.927 121.505 120.570 0.013 0.000 2.233 60 I HA -0.213 3.957 4.170 0.000 0.000 0.243 60 I C 2.281 178.399 176.117 0.001 0.000 1.093 60 I CA 0.860 62.170 61.300 0.016 0.000 1.380 60 I CB -1.197 36.820 38.000 0.027 0.000 1.067 60 I HN 0.204 nan 8.210 nan 0.000 0.413 61 L N 0.697 121.913 121.223 -0.012 0.000 2.051 61 L HA -0.224 4.116 4.340 0.000 0.000 0.214 61 L C 2.658 179.501 176.870 -0.046 0.000 1.076 61 L CA 1.627 56.440 54.840 -0.045 0.000 0.758 61 L CB -1.228 40.810 42.059 -0.036 0.000 0.890 61 L HN 0.194 nan 8.230 nan 0.000 0.433 62 R N -0.432 120.056 120.500 -0.019 0.000 2.159 62 R HA -0.152 4.188 4.340 0.000 0.000 0.237 62 R C 2.094 178.386 176.300 -0.014 0.000 1.131 62 R CA 1.416 57.508 56.100 -0.014 0.000 0.982 62 R CB -0.161 30.137 30.300 -0.002 0.000 0.868 62 R HN 0.537 nan 8.270 nan 0.000 0.453 63 Q N -1.948 117.847 119.800 -0.008 0.000 2.396 63 Q HA 0.049 4.389 4.340 0.000 0.000 0.209 63 Q C 1.243 177.249 176.000 0.009 0.000 0.906 63 Q CA 1.329 57.136 55.803 0.006 0.000 0.927 63 Q CB 0.837 29.587 28.738 0.020 0.000 1.069 63 Q HN 0.519 nan 8.270 nan 0.000 0.523 64 T N -2.346 112.194 114.554 -0.024 0.000 3.023 64 T HA 0.228 4.578 4.350 0.000 0.000 0.249 64 T C 0.810 175.372 174.700 -0.230 0.000 1.050 64 T CA -0.342 61.728 62.100 -0.050 0.000 1.088 64 T CB -0.019 68.824 68.868 -0.042 0.000 0.946 64 T HN -0.022 nan 8.240 nan 0.000 0.480 65 L N 2.468 123.557 121.223 -0.223 0.000 2.559 65 L HA 0.107 4.447 4.340 0.000 0.000 0.282 65 L C 1.356 178.140 176.870 -0.143 0.000 1.232 65 L CA 0.336 55.035 54.840 -0.235 0.000 0.885 65 L CB 0.347 42.324 42.059 -0.137 0.000 1.131 65 L HN 0.216 nan 8.230 nan 0.000 0.498 66 D N -0.347 119.974 120.400 -0.132 0.000 2.392 66 D HA -0.001 4.639 4.640 0.000 0.000 0.206 66 D C 0.673 176.948 176.300 -0.042 0.000 1.046 66 D CA 0.351 54.325 54.000 -0.043 0.000 0.865 66 D CB 0.501 41.307 40.800 0.010 0.000 0.969 66 D HN 0.685 nan 8.370 nan 0.000 0.509 67 T N -2.089 112.428 114.554 -0.061 0.000 2.905 67 T HA 0.460 4.810 4.350 0.000 0.000 0.283 67 T C 0.151 174.814 174.700 -0.061 0.000 1.031 67 T CA -1.102 60.965 62.100 -0.055 0.000 1.002 67 T CB 1.407 70.251 68.868 -0.040 0.000 1.200 67 T HN 0.006 nan 8.240 nan 0.000 0.560 68 R N 1.377 121.830 120.500 -0.078 0.000 2.590 68 R HA 0.280 4.620 4.340 0.000 0.000 0.274 68 R C -0.236 176.092 176.300 0.046 0.000 1.061 68 R CA -0.435 55.620 56.100 -0.076 0.000 1.081 68 R CB -0.151 29.978 30.300 -0.286 0.000 0.984 68 R HN 0.927 nan 8.270 nan 0.000 0.448 69 M N 2.546 122.182 119.600 0.062 0.000 2.233 69 M HA 0.166 4.646 4.480 0.000 0.000 0.355 69 M C -0.906 175.493 176.300 0.166 0.000 1.191 69 M CA -0.297 55.050 55.300 0.079 0.000 1.101 69 M CB 0.957 33.580 32.600 0.038 0.000 1.592 69 M HN 0.721 nan 8.290 nan 0.000 0.461 70 N N 5.465 124.254 118.700 0.148 0.000 2.518 70 N HA 0.290 5.030 4.740 0.000 0.000 0.254 70 N C -1.947 173.614 175.510 0.084 0.000 0.979 70 N CA -0.566 52.583 53.050 0.164 0.000 0.930 70 N CB 1.070 39.612 38.487 0.093 0.000 1.152 70 N HN 0.715 nan 8.380 nan 0.000 0.505 71 L N 3.277 124.548 121.223 0.081 0.000 2.255 71 L HA 0.462 4.802 4.340 0.000 0.000 0.289 71 L C -0.448 176.441 176.870 0.032 0.000 1.046 71 L CA -0.217 54.658 54.840 0.058 0.000 0.816 71 L CB 0.341 42.433 42.059 0.055 0.000 1.197 71 L HN 0.638 nan 8.230 nan 0.000 0.427 72 E N 7.176 127.381 120.200 0.008 0.000 2.249 72 E HA 0.545 4.895 4.350 0.000 0.000 0.280 72 E C -0.361 176.195 176.600 -0.073 0.000 1.016 72 E CA -0.361 55.971 56.400 -0.113 0.000 0.830 72 E CB 1.725 31.262 29.700 -0.272 0.000 1.081 72 E HN 0.669 nan 8.360 nan 0.000 0.395 73 M N -0.754 118.785 119.600 -0.102 0.000 2.773 73 M HA 0.672 5.152 4.480 0.000 0.000 0.270 73 M C -1.479 174.820 176.300 -0.002 0.000 1.238 73 M CA -1.141 54.174 55.300 0.025 0.000 0.832 73 M CB 1.520 34.155 32.600 0.059 0.000 1.672 73 M HN 0.366 nan 8.290 nan 0.000 0.480 74 A N 0.953 123.810 122.820 0.061 0.000 2.322 74 A HA 0.624 4.944 4.320 0.000 0.000 0.269 74 A C -0.005 177.596 177.584 0.030 0.000 1.094 74 A CA -0.700 51.362 52.037 0.043 0.000 0.807 74 A CB 0.604 19.639 19.000 0.059 0.000 1.047 74 A HN 0.723 nan 8.150 nan 0.000 0.487 75 V N 3.108 123.036 119.914 0.024 0.000 2.055 75 V HA 0.264 4.384 4.120 0.000 0.000 0.248 75 V C 0.786 176.892 176.094 0.020 0.000 1.476 75 V CA 0.736 63.049 62.300 0.022 0.000 1.417 75 V CB -1.235 30.602 31.823 0.023 0.000 1.465 75 V HN 1.013 nan 8.190 nan 0.000 0.502 76 T N -1.356 113.210 114.554 0.020 0.000 2.916 76 T HA 0.470 4.820 4.350 0.000 0.000 0.292 76 T C 0.784 175.492 174.700 0.014 0.000 1.055 76 T CA -0.514 61.595 62.100 0.016 0.000 1.009 76 T CB 2.379 71.256 68.868 0.015 0.000 1.118 76 T HN 0.252 nan 8.240 nan 0.000 0.497 77 E N 0.859 121.066 120.200 0.010 0.000 2.097 77 E HA -0.195 4.155 4.350 0.000 0.000 0.196 77 E C 1.784 178.389 176.600 0.009 0.000 1.000 77 E CA 1.963 58.368 56.400 0.009 0.000 0.804 77 E CB -0.292 29.412 29.700 0.006 0.000 0.740 77 E HN 0.767 nan 8.360 nan 0.000 0.454 78 E N -0.932 119.273 120.200 0.009 0.000 2.058 78 E HA -0.205 4.145 4.350 0.000 0.000 0.194 78 E C 1.934 178.541 176.600 0.012 0.000 0.997 78 E CA 1.582 57.987 56.400 0.008 0.000 0.801 78 E CB -0.093 29.610 29.700 0.006 0.000 0.746 78 E HN 0.362 nan 8.360 nan 0.000 0.450 79 M N 0.118 119.728 119.600 0.017 0.000 2.156 79 M HA -0.071 4.409 4.480 0.000 0.000 0.264 79 M C 2.470 178.782 176.300 0.020 0.000 1.067 79 M CA 0.965 56.279 55.300 0.023 0.000 1.131 79 M CB -0.989 31.631 32.600 0.033 0.000 1.368 79 M HN 0.126 nan 8.290 nan 0.000 0.416 80 L N 0.074 121.307 121.223 0.017 0.000 2.043 80 L HA -0.228 4.112 4.340 0.000 0.000 0.212 80 L C 2.722 179.599 176.870 0.011 0.000 1.075 80 L CA 1.403 56.251 54.840 0.014 0.000 0.752 80 L CB -1.033 41.034 42.059 0.012 0.000 0.891 80 L HN 0.284 nan 8.230 nan 0.000 0.432 81 A N 0.218 123.044 122.820 0.009 0.000 1.898 81 A HA -0.153 4.167 4.320 0.000 0.000 0.216 81 A C 2.190 179.778 177.584 0.007 0.000 1.181 81 A CA 1.465 53.507 52.037 0.007 0.000 0.620 81 A CB -0.580 18.423 19.000 0.006 0.000 0.819 81 A HN 0.359 nan 8.150 nan 0.000 0.442 82 I N -0.226 120.351 120.570 0.010 0.000 2.252 82 I HA -0.248 3.922 4.170 0.000 0.000 0.245 82 I C 2.964 179.088 176.117 0.012 0.000 1.102 82 I CA 0.935 62.242 61.300 0.012 0.000 1.385 82 I CB -0.363 37.646 38.000 0.016 0.000 1.064 82 I HN 0.348 nan 8.210 nan 0.000 0.414 83 A N 0.643 123.472 122.820 0.014 0.000 1.883 83 A HA -0.172 4.148 4.320 0.000 0.000 0.217 83 A C 2.438 180.025 177.584 0.004 0.000 1.186 83 A CA 1.980 54.025 52.037 0.013 0.000 0.624 83 A CB -1.053 17.957 19.000 0.016 0.000 0.822 83 A HN 0.238 nan 8.150 nan 0.000 0.444 84 V N -0.080 119.836 119.914 0.002 0.000 2.407 84 V HA -0.265 3.855 4.120 0.000 0.000 0.248 84 V C 2.496 178.588 176.094 -0.004 0.000 1.055 84 V CA 2.344 64.642 62.300 -0.003 0.000 1.049 84 V CB -0.696 31.125 31.823 -0.002 0.000 0.662 84 V HN 0.760 nan 8.190 nan 0.000 0.455 85 E N -0.273 119.927 120.200 -0.000 0.000 2.152 85 E HA -0.160 4.190 4.350 0.000 0.000 0.192 85 E C 2.174 178.773 176.600 -0.001 0.000 0.983 85 E CA 1.456 57.856 56.400 -0.000 0.000 0.818 85 E CB 0.032 29.733 29.700 0.002 0.000 0.758 85 E HN 0.606 nan 8.360 nan 0.000 0.467 86 T N 0.622 115.177 114.554 0.002 0.000 2.942 86 T HA -0.026 4.324 4.350 0.000 0.000 0.265 86 T C 0.217 174.915 174.700 -0.004 0.000 1.062 86 T CA 0.473 62.574 62.100 0.002 0.000 1.139 86 T CB -0.025 68.848 68.868 0.009 0.000 0.883 86 T HN 0.163 nan 8.240 nan 0.000 0.468 87 K N 1.316 121.710 120.400 -0.010 0.000 3.689 87 K HA -0.131 4.189 4.320 0.000 0.000 0.276 87 K C -2.743 173.840 176.600 -0.028 0.000 0.932 87 K CA -0.049 56.223 56.287 -0.024 0.000 0.758 87 K CB -1.054 31.430 32.500 -0.026 0.000 1.500 87 K HN 0.398 nan 8.250 nan 0.000 0.448 88 P HA -0.003 nan 4.420 nan 0.000 0.276 88 P C 0.388 177.655 177.300 -0.054 0.000 1.252 88 P CA -0.129 62.968 63.100 -0.005 0.000 0.802 88 P CB 0.819 32.535 31.700 0.027 0.000 1.035 89 H N 0.751 119.722 119.070 -0.166 0.000 2.321 89 H HA 0.048 4.604 4.556 -0.000 0.000 0.300 89 H C 0.067 175.084 175.328 -0.517 0.000 1.087 89 H CA 1.670 57.485 56.048 -0.388 0.000 1.319 89 H CB -0.194 29.242 29.762 -0.544 0.000 1.379 89 H HN 0.290 nan 8.280 nan 0.000 0.501 90 F N -1.475 118.510 119.950 0.058 0.000 2.561 90 F HA 0.443 4.970 4.527 -0.000 0.000 0.321 90 F C -0.656 175.124 175.800 -0.034 0.000 1.065 90 F CA -1.018 56.965 58.000 -0.028 0.000 0.934 90 F CB 1.716 40.681 39.000 -0.059 0.000 1.215 90 F HN -0.086 nan 8.300 nan 0.000 0.471 91 C N 2.099 121.506 119.300 0.179 0.000 2.516 91 C HA 0.518 4.978 4.460 0.000 0.000 0.338 91 C C -0.928 174.101 174.990 0.064 0.000 1.132 91 C CA -1.058 58.013 59.018 0.088 0.000 1.310 91 C CB 0.353 28.127 27.740 0.058 0.000 1.898 91 C HN 0.930 nan 8.230 nan 0.000 0.452 92 C N 7.537 126.854 119.300 0.027 0.000 2.271 92 C HA 0.618 5.078 4.460 0.000 0.000 0.323 92 C C -0.231 174.753 174.990 -0.010 0.000 1.245 92 C CA -0.551 58.476 59.018 0.015 0.000 1.548 92 C CB -1.080 26.654 27.740 -0.010 0.000 2.214 92 C HN 0.840 nan 8.230 nan 0.000 0.477 93 L N 7.402 128.642 121.223 0.029 0.000 2.319 93 L HA 0.616 4.956 4.340 0.000 0.000 0.280 93 L C 0.342 177.227 176.870 0.024 0.000 1.099 93 L CA -0.039 54.810 54.840 0.016 0.000 0.828 93 L CB 0.768 42.850 42.059 0.039 0.000 1.150 93 L HN 0.626 nan 8.230 nan 0.000 0.442 94 V N 1.719 121.602 119.914 -0.050 0.000 3.102 94 V HA 0.724 4.844 4.120 0.000 0.000 0.312 94 V C -2.640 173.439 176.094 -0.024 0.000 1.135 94 V CA -2.137 60.124 62.300 -0.064 0.000 1.022 94 V CB 1.983 33.592 31.823 -0.357 0.000 1.056 94 V HN 0.534 nan 8.190 nan 0.000 0.436 95 P HA 0.468 nan 4.420 nan 0.000 0.277 95 P C -0.973 176.340 177.300 0.022 0.000 1.240 95 P CA 0.041 63.155 63.100 0.022 0.000 0.798 95 P CB 1.484 33.203 31.700 0.032 0.000 0.979 96 E N 0.903 121.124 120.200 0.034 0.000 2.352 96 E HA 0.398 4.748 4.350 0.000 0.000 0.280 96 E C -1.334 175.282 176.600 0.026 0.000 0.930 96 E CA -0.730 55.700 56.400 0.050 0.000 0.765 96 E CB 1.852 31.604 29.700 0.086 0.000 1.219 96 E HN 0.315 nan 8.360 nan 0.000 0.434 97 K N 2.165 122.574 120.400 0.016 0.000 2.502 97 K HA 0.309 4.629 4.320 0.000 0.000 0.257 97 K C 0.330 176.922 176.600 -0.015 0.000 0.938 97 K CA -0.744 55.544 56.287 0.001 0.000 0.819 97 K CB 2.279 34.782 32.500 0.004 0.000 1.333 97 K HN 0.407 nan 8.250 nan 0.000 0.434 98 R N 1.082 121.569 120.500 -0.021 0.000 2.092 98 R HA -0.092 4.248 4.340 0.000 0.000 0.231 98 R C 0.929 177.208 176.300 -0.035 0.000 1.119 98 R CA 1.755 57.833 56.100 -0.036 0.000 0.970 98 R CB 0.289 30.570 30.300 -0.032 0.000 0.864 98 R HN 0.503 nan 8.270 nan 0.000 0.440 99 Q N 0.913 120.700 119.800 -0.021 0.000 2.212 99 Q HA 0.007 4.347 4.340 0.000 0.000 0.213 99 Q C -0.812 175.182 176.000 -0.010 0.000 0.874 99 Q CA -0.025 55.768 55.803 -0.017 0.000 0.965 99 Q CB 0.766 29.498 28.738 -0.011 0.000 1.074 99 Q HN 0.487 nan 8.270 nan 0.000 0.473 100 E N -1.309 118.886 120.200 -0.008 0.000 2.266 100 E HA 0.143 4.493 4.350 0.000 0.000 0.277 100 E C 0.559 177.163 176.600 0.007 0.000 1.018 100 E CA -0.443 55.961 56.400 0.007 0.000 0.840 100 E CB 1.468 31.178 29.700 0.017 0.000 1.082 100 E HN -0.206 nan 8.360 nan 0.000 0.395 101 V N 2.407 122.334 119.914 0.022 0.000 2.427 101 V HA -0.078 4.042 4.120 0.000 0.000 0.248 101 V C 1.127 177.247 176.094 0.043 0.000 1.051 101 V CA 2.024 64.337 62.300 0.022 0.000 1.048 101 V CB -0.182 31.659 31.823 0.030 0.000 0.666 101 V HN 0.950 nan 8.190 nan 0.000 0.456 102 T N -2.728 111.873 114.554 0.079 0.000 2.661 102 T HA 0.191 4.541 4.350 0.000 0.000 0.305 102 T C -0.776 174.011 174.700 0.145 0.000 1.441 102 T CA -0.269 61.908 62.100 0.129 0.000 0.999 102 T CB 1.543 70.505 68.868 0.156 0.000 1.650 102 T HN 0.111 nan 8.240 nan 0.000 0.489 103 T N 3.136 117.796 114.554 0.177 0.000 2.765 103 T HA 0.178 4.528 4.350 0.000 0.000 0.284 103 T C 0.795 175.529 174.700 0.057 0.000 0.946 103 T CA 0.348 62.494 62.100 0.077 0.000 1.185 103 T CB 0.135 68.953 68.868 -0.085 0.000 0.887 103 T HN 0.453 nan 8.240 nan 0.000 0.532 104 E N 2.214 122.414 120.200 -0.000 0.000 4.213 104 E HA 0.326 4.676 4.350 0.000 0.000 0.562 104 E C 1.560 178.010 176.600 -0.249 0.000 0.538 104 E CA -0.564 55.802 56.400 -0.055 0.000 3.571 104 E CB -0.097 29.593 29.700 -0.016 0.000 2.299 104 E HN 0.651 nan 8.360 nan 0.000 0.416 105 G N -0.484 108.201 108.800 -0.191 0.000 2.518 105 G HA2 0.220 4.180 3.960 0.000 0.000 0.284 105 G HA3 0.220 4.180 3.960 0.000 0.000 0.284 105 G C 0.306 175.083 174.900 -0.205 0.000 1.362 105 G CA -0.072 44.871 45.100 -0.260 0.000 1.065 105 G HN 0.369 nan 8.290 nan 0.000 0.561 106 G N -1.842 106.867 108.800 -0.151 0.000 2.621 106 G HA2 0.442 4.402 3.960 0.000 0.000 0.271 106 G HA3 0.442 4.402 3.960 0.000 0.000 0.271 106 G C -0.616 174.307 174.900 0.039 0.000 1.236 106 G CA -0.582 44.480 45.100 -0.064 0.000 0.958 106 G HN 0.644 nan 8.290 nan 0.000 0.512 107 L N -0.018 121.256 121.223 0.085 0.000 2.305 107 L HA 0.344 4.684 4.340 0.000 0.000 0.281 107 L C -0.197 176.693 176.870 0.033 0.000 1.085 107 L CA -0.727 54.157 54.840 0.074 0.000 0.813 107 L CB 1.381 43.503 42.059 0.104 0.000 1.157 107 L HN 0.387 nan 8.230 nan 0.000 0.436 108 D N 3.721 124.136 120.400 0.025 0.000 2.359 108 D HA 0.096 4.736 4.640 0.000 0.000 0.250 108 D C 0.668 176.979 176.300 0.019 0.000 1.264 108 D CA 0.067 54.077 54.000 0.017 0.000 0.911 108 D CB 0.931 41.739 40.800 0.013 0.000 1.056 108 D HN 0.415 nan 8.370 nan 0.000 0.499 109 V N 3.989 123.914 119.914 0.018 0.000 2.992 109 V HA 0.034 4.154 4.120 0.000 0.000 0.250 109 V C 2.196 178.300 176.094 0.016 0.000 1.090 109 V CA 1.070 63.381 62.300 0.019 0.000 1.101 109 V CB -0.286 31.549 31.823 0.019 0.000 0.743 109 V HN 0.594 nan 8.190 nan 0.000 0.468 110 A N 1.375 124.205 122.820 0.015 0.000 1.824 110 A HA -0.049 4.271 4.320 0.000 0.000 0.215 110 A C 2.082 179.674 177.584 0.012 0.000 1.209 110 A CA 1.716 53.762 52.037 0.015 0.000 0.614 110 A CB -1.421 17.587 19.000 0.014 0.000 0.852 110 A HN 0.561 nan 8.150 nan 0.000 0.447 111 G N -1.410 107.397 108.800 0.011 0.000 3.352 111 G HA2 0.317 4.277 3.960 0.000 0.000 0.236 111 G HA3 0.317 4.277 3.960 0.000 0.000 0.236 111 G C 0.406 175.312 174.900 0.010 0.000 1.324 111 G CA 0.626 45.732 45.100 0.010 0.000 1.404 111 G HN 0.565 nan 8.290 nan 0.000 0.542 112 Q N -1.282 118.525 119.800 0.011 0.000 2.375 112 Q HA 0.119 4.459 4.340 0.000 0.000 0.261 112 Q C 1.587 177.595 176.000 0.013 0.000 0.741 112 Q CA -0.383 55.427 55.803 0.012 0.000 1.041 112 Q CB 0.169 28.915 28.738 0.014 0.000 1.393 112 Q HN 0.432 nan 8.270 nan 0.000 0.369 113 R N 0.014 120.521 120.500 0.011 0.000 2.070 113 R HA -0.132 4.208 4.340 0.000 0.000 0.232 113 R C 1.103 177.409 176.300 0.010 0.000 1.138 113 R CA 2.019 58.125 56.100 0.011 0.000 0.936 113 R CB 0.027 30.333 30.300 0.010 0.000 0.839 113 R HN 0.312 nan 8.270 nan 0.000 0.429 114 D N 0.429 120.834 120.400 0.009 0.000 2.158 114 D HA -0.203 4.437 4.640 0.000 0.000 0.197 114 D C 1.693 177.999 176.300 0.009 0.000 0.995 114 D CA 1.196 55.200 54.000 0.008 0.000 0.846 114 D CB -0.109 40.695 40.800 0.007 0.000 0.941 114 D HN 0.216 nan 8.370 nan 0.000 0.456 115 K N -0.025 120.381 120.400 0.010 0.000 2.026 115 K HA -0.099 4.221 4.320 0.000 0.000 0.208 115 K C 2.007 178.616 176.600 0.014 0.000 1.048 115 K CA 0.909 57.203 56.287 0.012 0.000 0.929 115 K CB 0.093 32.600 32.500 0.013 0.000 0.713 115 K HN -0.060 nan 8.250 nan 0.000 0.439 116 M N 0.457 120.067 119.600 0.016 0.000 2.319 116 M HA -0.069 4.411 4.480 0.000 0.000 0.265 116 M C 2.072 178.383 176.300 0.017 0.000 1.068 116 M CA 1.243 56.555 55.300 0.019 0.000 1.118 116 M CB -0.844 31.768 32.600 0.022 0.000 1.395 116 M HN 0.205 nan 8.290 nan 0.000 0.435 117 R N 0.748 121.256 120.500 0.013 0.000 2.066 117 R HA -0.164 4.176 4.340 0.000 0.000 0.232 117 R C 1.374 177.681 176.300 0.010 0.000 1.131 117 R CA 1.861 57.967 56.100 0.011 0.000 0.955 117 R CB -0.010 30.295 30.300 0.008 0.000 0.851 117 R HN 0.218 nan 8.270 nan 0.000 0.432 118 D N 0.174 120.580 120.400 0.010 0.000 2.178 118 D HA -0.074 4.566 4.640 0.000 0.000 0.202 118 D C 1.648 177.954 176.300 0.010 0.000 0.974 118 D CA 1.314 55.319 54.000 0.008 0.000 0.841 118 D CB -0.130 40.675 40.800 0.008 0.000 0.953 118 D HN 0.372 nan 8.370 nan 0.000 0.478 119 A N 0.163 122.991 122.820 0.013 0.000 1.855 119 A HA -0.177 4.143 4.320 0.000 0.000 0.215 119 A C 2.423 180.018 177.584 0.018 0.000 1.191 119 A CA 1.258 53.305 52.037 0.016 0.000 0.613 119 A CB -1.016 17.995 19.000 0.020 0.000 0.829 119 A HN 0.362 nan 8.150 nan 0.000 0.442 120 C N -0.524 118.789 119.300 0.021 0.000 2.413 120 C HA -0.076 4.384 4.460 0.000 0.000 0.277 120 C C 2.743 177.743 174.990 0.016 0.000 1.265 120 C CA 1.358 60.390 59.018 0.024 0.000 1.752 120 C CB -0.805 26.951 27.740 0.026 0.000 1.998 120 C HN 0.548 nan 8.230 nan 0.000 0.489 121 K N 0.947 121.353 120.400 0.011 0.000 2.057 121 K HA -0.043 4.277 4.320 0.000 0.000 0.206 121 K C 2.257 178.859 176.600 0.003 0.000 1.050 121 K CA 1.251 57.542 56.287 0.006 0.000 0.935 121 K CB -0.418 32.084 32.500 0.004 0.000 0.715 121 K HN 0.472 nan 8.250 nan 0.000 0.439 122 R N 0.213 120.716 120.500 0.005 0.000 2.073 122 R HA -0.052 4.288 4.340 0.000 0.000 0.234 122 R C 2.500 178.800 176.300 0.000 0.000 1.134 122 R CA 1.436 57.537 56.100 0.002 0.000 0.952 122 R CB -0.318 29.985 30.300 0.005 0.000 0.850 122 R HN 0.142 nan 8.270 nan 0.000 0.433 123 L N -0.242 120.983 121.223 0.004 0.000 2.093 123 L HA -0.126 4.214 4.340 0.000 0.000 0.208 123 L C 2.647 179.512 176.870 -0.009 0.000 1.085 123 L CA 1.124 55.964 54.840 0.000 0.000 0.755 123 L CB -0.536 41.529 42.059 0.011 0.000 0.904 123 L HN 0.252 nan 8.230 nan 0.000 0.435 124 A N -0.063 122.756 122.820 -0.003 0.000 1.902 124 A HA -0.228 4.092 4.320 0.000 0.000 0.217 124 A C 1.909 179.483 177.584 -0.018 0.000 1.181 124 A CA 1.915 53.946 52.037 -0.010 0.000 0.623 124 A CB -0.497 18.503 19.000 -0.001 0.000 0.818 124 A HN 0.357 nan 8.150 nan 0.000 0.443 125 D N 0.086 120.479 120.400 -0.013 0.000 2.218 125 D HA -0.036 4.604 4.640 0.000 0.000 0.204 125 D C 1.904 178.192 176.300 -0.020 0.000 0.976 125 D CA 1.356 55.347 54.000 -0.014 0.000 0.853 125 D CB -0.251 40.543 40.800 -0.009 0.000 0.939 125 D HN 0.469 nan 8.370 nan 0.000 0.481 126 A N -0.323 122.484 122.820 -0.023 0.000 2.208 126 A HA 0.391 4.711 4.320 0.000 0.000 0.209 126 A C 1.706 179.262 177.584 -0.047 0.000 1.161 126 A CA 1.045 53.065 52.037 -0.029 0.000 0.782 126 A CB -0.040 18.945 19.000 -0.024 0.000 0.816 126 A HN 0.241 nan 8.150 nan 0.000 0.477 127 G N -0.890 107.876 108.800 -0.056 0.000 2.130 127 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 127 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 127 G C -0.057 174.758 174.900 -0.143 0.000 0.999 127 G CA 0.140 45.187 45.100 -0.088 0.000 0.686 127 G HN 0.445 nan 8.290 nan 0.000 0.515 128 I N 0.460 120.965 120.570 -0.108 0.000 2.385 128 I HA 0.328 4.498 4.170 0.000 0.000 0.294 128 I C 0.635 176.703 176.117 -0.082 0.000 0.988 128 I CA -0.630 60.593 61.300 -0.128 0.000 1.265 128 I CB 1.486 39.449 38.000 -0.060 0.000 1.388 128 I HN 0.052 nan 8.210 nan 0.000 0.480 129 Q N 4.851 124.590 119.800 -0.103 0.000 2.349 129 Q HA 0.356 4.696 4.340 0.000 0.000 0.254 129 Q C -0.908 175.199 176.000 0.178 0.000 0.980 129 Q CA -0.513 55.338 55.803 0.080 0.000 0.924 129 Q CB 1.763 30.593 28.738 0.153 0.000 1.209 129 Q HN 0.435 nan 8.270 nan 0.000 0.445 130 V N 2.164 122.175 119.914 0.162 0.000 2.546 130 V HA 0.268 4.388 4.120 0.000 0.000 0.284 130 V C 0.118 176.327 176.094 0.192 0.000 1.050 130 V CA -0.260 62.126 62.300 0.143 0.000 0.981 130 V CB 1.545 33.425 31.823 0.094 0.000 0.990 130 V HN 0.661 nan 8.190 nan 0.000 0.474 131 S N 5.110 120.893 115.700 0.138 0.000 2.500 131 S HA 0.719 5.189 4.470 0.000 0.000 0.301 131 S C -0.935 173.741 174.600 0.125 0.000 1.092 131 S CA -0.693 57.600 58.200 0.155 0.000 1.030 131 S CB 0.886 64.115 63.200 0.047 0.000 1.031 131 S HN 0.567 nan 8.310 nan 0.000 0.483 132 L N 4.595 125.895 121.223 0.128 0.000 2.287 132 L HA 0.498 4.838 4.340 0.000 0.000 0.287 132 L C -0.666 176.284 176.870 0.133 0.000 1.022 132 L CA -0.698 54.210 54.840 0.114 0.000 0.814 132 L CB 1.095 43.199 42.059 0.074 0.000 1.217 132 L HN 0.704 nan 8.230 nan 0.000 0.420 133 F N 6.955 126.911 119.950 0.009 0.000 2.464 133 F HA 0.362 4.889 4.527 0.000 0.000 0.353 133 F C 0.109 175.912 175.800 0.005 0.000 1.191 133 F CA -0.622 57.383 58.000 0.009 0.000 1.147 133 F CB 0.164 39.157 39.000 -0.011 0.000 1.294 133 F HN 0.257 nan 8.300 nan 0.000 0.583 134 I N 2.456 122.842 120.570 -0.307 0.000 3.145 134 I HA 0.548 4.718 4.170 0.000 0.000 0.313 134 I C -0.565 175.385 176.117 -0.280 0.000 1.122 134 I CA -0.944 60.223 61.300 -0.222 0.000 0.987 134 I CB 1.378 39.331 38.000 -0.078 0.000 1.236 134 I HN 0.238 nan 8.210 nan 0.000 0.453 135 D N 2.081 122.390 120.400 -0.151 0.000 2.371 135 D HA 0.300 4.940 4.640 0.000 0.000 0.242 135 D C 0.271 176.535 176.300 -0.059 0.000 1.218 135 D CA -0.022 53.927 54.000 -0.085 0.000 0.945 135 D CB 0.995 41.778 40.800 -0.030 0.000 1.137 135 D HN 0.724 nan 8.370 nan 0.000 0.464 136 A N 1.064 123.864 122.820 -0.033 0.000 3.051 136 A HA 0.025 4.345 4.320 0.000 0.000 0.257 136 A C 0.132 177.718 177.584 0.004 0.000 1.785 136 A CA -0.026 52.000 52.037 -0.017 0.000 1.420 136 A CB -0.506 18.483 19.000 -0.019 0.000 1.063 136 A HN 0.332 nan 8.150 nan 0.000 0.630 137 D N 0.331 120.737 120.400 0.009 0.000 2.344 137 D HA 0.243 4.883 4.640 0.000 0.000 0.239 137 D C 0.360 176.692 176.300 0.054 0.000 1.064 137 D CA -0.298 53.713 54.000 0.019 0.000 0.829 137 D CB 1.118 41.923 40.800 0.008 0.000 1.129 137 D HN 0.252 nan 8.370 nan 0.000 0.506 138 E N 2.006 122.233 120.200 0.045 0.000 2.130 138 E HA -0.222 4.128 4.350 0.000 0.000 0.196 138 E C 1.454 178.133 176.600 0.132 0.000 0.998 138 E CA 1.189 57.639 56.400 0.083 0.000 0.806 138 E CB 0.115 29.747 29.700 -0.112 0.000 0.738 138 E HN 0.653 nan 8.360 nan 0.000 0.459 139 E N -0.199 120.037 120.200 0.061 0.000 2.107 139 E HA -0.177 4.173 4.350 0.000 0.000 0.191 139 E C 1.694 178.330 176.600 0.060 0.000 0.982 139 E CA 0.639 57.074 56.400 0.058 0.000 0.809 139 E CB 0.190 29.905 29.700 0.026 0.000 0.756 139 E HN 0.153 nan 8.360 nan 0.000 0.459 140 Q N 0.204 120.033 119.800 0.048 0.000 2.172 140 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 140 Q C 2.213 178.235 176.000 0.036 0.000 0.964 140 Q CA 0.643 56.464 55.803 0.031 0.000 0.855 140 Q CB 0.001 28.745 28.738 0.010 0.000 0.918 140 Q HN 0.404 nan 8.270 nan 0.000 0.444 141 I N 0.804 121.415 120.570 0.068 0.000 2.252 141 I HA -0.214 3.956 4.170 0.000 0.000 0.245 141 I C 2.210 178.333 176.117 0.011 0.000 1.102 141 I CA 1.095 62.420 61.300 0.043 0.000 1.385 141 I CB -0.803 37.263 38.000 0.108 0.000 1.064 141 I HN 0.113 nan 8.210 nan 0.000 0.414 142 K N 1.481 121.936 120.400 0.093 0.000 2.057 142 K HA -0.065 4.255 4.320 0.000 0.000 0.207 142 K C 2.158 178.770 176.600 0.019 0.000 1.049 142 K CA 1.561 57.886 56.287 0.064 0.000 0.931 142 K CB -0.339 32.244 32.500 0.138 0.000 0.714 142 K HN 0.252 nan 8.250 nan 0.000 0.440 143 A N 0.562 123.398 122.820 0.027 0.000 1.858 143 A HA -0.080 4.240 4.320 0.000 0.000 0.216 143 A C 2.382 179.967 177.584 0.003 0.000 1.190 143 A CA 2.116 54.162 52.037 0.015 0.000 0.617 143 A CB -1.266 17.746 19.000 0.019 0.000 0.827 143 A HN 0.390 nan 8.150 nan 0.000 0.443 144 A N -0.054 122.766 122.820 -0.000 0.000 1.903 144 A HA 0.003 4.323 4.320 0.000 0.000 0.219 144 A C 2.515 180.086 177.584 -0.020 0.000 1.191 144 A CA 2.697 54.732 52.037 -0.004 0.000 0.638 144 A CB -1.166 17.830 19.000 -0.007 0.000 0.823 144 A HN 1.230 nan 8.150 nan 0.000 0.451 145 A N -0.715 122.077 122.820 -0.046 0.000 2.015 145 A HA -0.121 4.199 4.320 0.000 0.000 0.219 145 A C 1.878 179.437 177.584 -0.040 0.000 1.163 145 A CA 1.610 53.609 52.037 -0.064 0.000 0.646 145 A CB -0.422 18.513 19.000 -0.110 0.000 0.806 145 A HN 0.681 nan 8.150 nan 0.000 0.448 146 E N -0.230 119.956 120.200 -0.024 0.000 2.230 146 E HA -0.059 4.291 4.350 0.000 0.000 0.192 146 E C 1.835 178.431 176.600 -0.007 0.000 0.987 146 E CA 1.026 57.418 56.400 -0.013 0.000 0.841 146 E CB -0.123 29.575 29.700 -0.003 0.000 0.783 146 E HN 0.601 nan 8.360 nan 0.000 0.481 147 V N -2.423 117.490 119.914 -0.002 0.000 3.217 147 V HA 0.228 4.348 4.120 0.000 0.000 0.264 147 V C 1.462 177.558 176.094 0.003 0.000 1.135 147 V CA 0.970 63.272 62.300 0.004 0.000 1.142 147 V CB -0.390 31.440 31.823 0.010 0.000 0.754 147 V HN 0.321 nan 8.190 nan 0.000 0.484 148 G N -0.490 108.309 108.800 -0.003 0.000 2.163 148 G HA2 0.006 3.966 3.960 0.000 0.000 0.213 148 G HA3 0.006 3.966 3.960 0.000 0.000 0.213 148 G C 0.252 175.156 174.900 0.007 0.000 0.991 148 G CA 0.021 45.119 45.100 -0.002 0.000 0.653 148 G HN 1.543 nan 8.290 nan 0.000 0.518 149 A N 1.008 123.837 122.820 0.015 0.000 2.409 149 A HA 0.721 5.041 4.320 0.000 0.000 0.267 149 A C -0.065 177.534 177.584 0.025 0.000 1.127 149 A CA -0.478 51.584 52.037 0.041 0.000 0.795 149 A CB 0.789 19.822 19.000 0.055 0.000 1.061 149 A HN 0.139 nan 8.150 nan 0.000 0.502 150 P HA 0.045 nan 4.420 nan 0.000 0.224 150 P C -0.047 177.167 177.300 -0.143 0.000 1.157 150 P CA 0.889 63.966 63.100 -0.038 0.000 0.799 150 P CB 0.190 31.906 31.700 0.026 0.000 0.809 151 F N 0.672 120.617 119.950 -0.009 0.000 2.575 151 F HA 0.545 5.073 4.527 0.000 0.000 0.330 151 F C 0.623 176.413 175.800 -0.017 0.000 1.056 151 F CA -1.146 56.840 58.000 -0.022 0.000 0.964 151 F CB 1.668 40.660 39.000 -0.012 0.000 1.258 151 F HN -0.277 nan 8.300 nan 0.000 0.484 152 I N -0.886 119.810 120.570 0.211 0.000 2.722 152 I HA 0.537 4.707 4.170 0.000 0.000 0.292 152 I C -1.598 174.578 176.117 0.098 0.000 1.267 152 I CA -0.775 60.587 61.300 0.105 0.000 1.036 152 I CB 2.286 40.299 38.000 0.022 0.000 1.281 152 I HN 0.601 nan 8.210 nan 0.000 0.423 153 E N 6.128 126.366 120.200 0.064 0.000 2.145 153 E HA 0.557 4.907 4.350 0.000 0.000 0.270 153 E C -1.322 175.184 176.600 -0.156 0.000 0.906 153 E CA -0.779 55.647 56.400 0.043 0.000 0.761 153 E CB 1.654 31.478 29.700 0.206 0.000 1.116 153 E HN 0.692 nan 8.360 nan 0.000 0.408 154 I N 4.646 125.137 120.570 -0.131 0.000 2.396 154 I HA 0.041 4.211 4.170 0.000 0.000 0.289 154 I C 0.714 176.678 176.117 -0.255 0.000 1.056 154 I CA -0.399 60.781 61.300 -0.199 0.000 1.365 154 I CB 0.488 38.425 38.000 -0.106 0.000 1.407 154 I HN 0.553 nan 8.210 nan 0.000 0.509 155 H N 6.524 125.260 119.070 -0.556 0.000 3.046 155 H HA 0.001 4.557 4.556 -0.000 0.000 0.303 155 H C 0.538 175.797 175.328 -0.115 0.000 1.002 155 H CA 0.310 56.092 56.048 -0.444 0.000 1.460 155 H CB 0.911 30.371 29.762 -0.503 0.000 1.493 155 H HN 0.766 nan 8.280 nan 0.000 0.559 156 T N 0.853 115.207 114.554 -0.334 0.000 3.134 156 T HA 0.135 4.485 4.350 0.000 0.000 0.260 156 T C 1.949 176.540 174.700 -0.181 0.000 1.027 156 T CA 0.043 62.047 62.100 -0.159 0.000 0.913 156 T CB 0.346 69.241 68.868 0.044 0.000 1.046 156 T HN 0.600 nan 8.240 nan 0.000 0.553 157 G N 1.007 109.340 108.800 -0.778 0.000 2.442 157 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 157 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 157 G C 1.620 176.475 174.900 -0.076 0.000 1.141 157 G CA 1.069 45.993 45.100 -0.293 0.000 0.763 157 G HN 0.627 nan 8.290 nan 0.000 0.554 158 C N -0.740 118.493 119.300 -0.112 0.000 2.446 158 C HA 0.004 4.464 4.460 0.000 0.000 0.277 158 C C 2.404 177.421 174.990 0.046 0.000 1.275 158 C CA 0.646 59.683 59.018 0.030 0.000 1.727 158 C CB -1.238 26.537 27.740 0.059 0.000 2.010 158 C HN 0.589 nan 8.230 nan 0.000 0.486 159 Y N 2.521 122.788 120.300 -0.056 0.000 2.081 159 Y HA -0.233 4.317 4.550 -0.000 0.000 0.280 159 Y C 2.465 178.363 175.900 -0.004 0.000 1.163 159 Y CA 1.959 60.042 58.100 -0.028 0.000 1.135 159 Y CB -0.507 37.928 38.460 -0.041 0.000 0.970 159 Y HN 0.200 nan 8.280 nan 0.000 0.498 160 A N -0.252 122.444 122.820 -0.206 0.000 2.067 160 A HA -0.126 4.194 4.320 0.000 0.000 0.219 160 A C 1.516 179.017 177.584 -0.138 0.000 1.158 160 A CA 1.711 53.595 52.037 -0.255 0.000 0.661 160 A CB -0.539 18.446 19.000 -0.025 0.000 0.801 160 A HN 0.593 nan 8.150 nan 0.000 0.452 161 D N -0.025 120.341 120.400 -0.056 0.000 2.349 161 D HA 0.278 4.918 4.640 0.000 0.000 0.215 161 D C 0.912 177.193 176.300 -0.032 0.000 1.016 161 D CA 0.693 54.685 54.000 -0.013 0.000 0.870 161 D CB -0.226 40.600 40.800 0.043 0.000 0.917 161 D HN 0.417 nan 8.370 nan 0.000 0.524 162 A N 1.237 124.016 122.820 -0.069 0.000 2.565 162 A HA -0.064 4.256 4.320 0.000 0.000 0.237 162 A C 1.411 178.968 177.584 -0.045 0.000 1.053 162 A CA 0.299 52.306 52.037 -0.051 0.000 0.755 162 A CB 0.448 19.406 19.000 -0.070 0.000 0.980 162 A HN 0.020 nan 8.150 nan 0.000 0.506 163 K N 1.111 121.498 120.400 -0.022 0.000 2.128 163 K HA 0.016 4.336 4.320 0.000 0.000 0.202 163 K C 0.777 177.366 176.600 -0.018 0.000 1.050 163 K CA 1.490 57.767 56.287 -0.017 0.000 0.966 163 K CB -0.339 32.158 32.500 -0.005 0.000 0.759 163 K HN 0.877 nan 8.250 nan 0.000 0.454 164 T N -0.310 114.236 114.554 -0.013 0.000 2.952 164 T HA 0.223 4.573 4.350 0.000 0.000 0.286 164 T C 0.457 175.151 174.700 -0.009 0.000 1.024 164 T CA -0.833 61.262 62.100 -0.009 0.000 1.029 164 T CB 1.604 70.471 68.868 -0.002 0.000 1.094 164 T HN -0.158 nan 8.240 nan 0.000 0.515 165 D N 0.792 121.189 120.400 -0.004 0.000 2.178 165 D HA -0.004 4.636 4.640 0.000 0.000 0.202 165 D C 2.217 178.525 176.300 0.014 0.000 0.974 165 D CA 1.393 55.394 54.000 0.003 0.000 0.841 165 D CB -0.533 40.271 40.800 0.006 0.000 0.953 165 D HN 0.725 nan 8.370 nan 0.000 0.478 166 A N 0.672 123.499 122.820 0.012 0.000 1.929 166 A HA -0.161 4.159 4.320 0.000 0.000 0.216 166 A C 2.113 179.710 177.584 0.022 0.000 1.176 166 A CA 1.487 53.534 52.037 0.017 0.000 0.628 166 A CB -0.452 18.555 19.000 0.012 0.000 0.816 166 A HN 0.229 nan 8.150 nan 0.000 0.444 167 E N -0.539 119.671 120.200 0.017 0.000 2.106 167 E HA -0.236 4.114 4.350 0.000 0.000 0.192 167 E C 2.137 178.759 176.600 0.036 0.000 0.984 167 E CA 1.218 57.631 56.400 0.022 0.000 0.806 167 E CB -0.136 29.572 29.700 0.012 0.000 0.750 167 E HN 0.748 nan 8.360 nan 0.000 0.458 168 Q N -0.197 119.620 119.800 0.029 0.000 2.079 168 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 168 Q C 2.023 178.104 176.000 0.136 0.000 0.974 168 Q CA 1.386 57.222 55.803 0.055 0.000 0.840 168 Q CB -0.156 28.572 28.738 -0.017 0.000 0.898 168 Q HN 0.349 nan 8.270 nan 0.000 0.430 169 A N 0.496 123.369 122.820 0.089 0.000 1.972 169 A HA -0.265 4.055 4.320 0.000 0.000 0.219 169 A C 1.939 179.564 177.584 0.068 0.000 1.169 169 A CA 1.649 53.736 52.037 0.082 0.000 0.635 169 A CB -0.631 18.399 19.000 0.051 0.000 0.810 169 A HN 0.588 nan 8.150 nan 0.000 0.446 170 Q N -0.654 119.181 119.800 0.058 0.000 2.046 170 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 170 Q C 1.843 177.875 176.000 0.053 0.000 0.975 170 Q CA 1.562 57.391 55.803 0.043 0.000 0.836 170 Q CB -0.119 28.640 28.738 0.034 0.000 0.896 170 Q HN 0.585 nan 8.270 nan 0.000 0.428 171 E N 0.695 120.947 120.200 0.087 0.000 2.110 171 E HA -0.179 4.171 4.350 0.000 0.000 0.193 171 E C 2.011 178.657 176.600 0.076 0.000 0.988 171 E CA 0.616 57.077 56.400 0.102 0.000 0.804 171 E CB -0.344 29.459 29.700 0.172 0.000 0.745 171 E HN 0.390 nan 8.360 nan 0.000 0.458 172 L N 0.841 122.128 121.223 0.106 0.000 2.017 172 L HA -0.112 4.228 4.340 0.000 0.000 0.208 172 L C 2.163 179.005 176.870 -0.046 0.000 1.073 172 L CA 2.055 56.874 54.840 -0.035 0.000 0.745 172 L CB -1.007 41.075 42.059 0.038 0.000 0.894 172 L HN 0.018 nan 8.230 nan 0.000 0.432 173 A N 0.145 122.963 122.820 -0.003 0.000 1.933 173 A HA -0.255 4.065 4.320 0.000 0.000 0.218 173 A C 2.455 180.030 177.584 -0.015 0.000 1.175 173 A CA 1.655 53.687 52.037 -0.009 0.000 0.628 173 A CB -0.647 18.355 19.000 0.003 0.000 0.814 173 A HN 0.523 nan 8.150 nan 0.000 0.444 174 R N -0.486 120.009 120.500 -0.008 0.000 2.073 174 R HA -0.127 4.213 4.340 0.000 0.000 0.234 174 R C 1.880 178.167 176.300 -0.021 0.000 1.134 174 R CA 1.739 57.834 56.100 -0.009 0.000 0.952 174 R CB -0.295 30.006 30.300 0.002 0.000 0.850 174 R HN 0.435 nan 8.270 nan 0.000 0.433 175 I N 1.007 121.551 120.570 -0.044 0.000 2.142 175 I HA -0.206 3.964 4.170 0.000 0.000 0.240 175 I C 2.594 178.677 176.117 -0.056 0.000 1.078 175 I CA 1.547 62.806 61.300 -0.068 0.000 1.343 175 I CB -1.651 36.266 38.000 -0.139 0.000 1.046 175 I HN 0.271 nan 8.210 nan 0.000 0.405 176 A N 0.940 123.722 122.820 -0.063 0.000 1.873 176 A HA -0.240 4.080 4.320 0.000 0.000 0.218 176 A C 2.341 179.917 177.584 -0.012 0.000 1.193 176 A CA 1.798 53.809 52.037 -0.043 0.000 0.629 176 A CB -0.511 18.463 19.000 -0.043 0.000 0.826 176 A HN 0.266 nan 8.150 nan 0.000 0.447 177 K N -0.379 120.017 120.400 -0.005 0.000 2.009 177 K HA -0.106 4.214 4.320 0.000 0.000 0.210 177 K C 2.341 178.971 176.600 0.050 0.000 1.049 177 K CA 1.443 57.738 56.287 0.015 0.000 0.929 177 K CB -0.987 31.512 32.500 -0.002 0.000 0.714 177 K HN 0.469 nan 8.250 nan 0.000 0.440 178 A N 1.464 124.309 122.820 0.041 0.000 1.948 178 A HA -0.171 4.149 4.320 0.000 0.000 0.220 178 A C 2.404 180.035 177.584 0.079 0.000 1.177 178 A CA 2.365 54.451 52.037 0.081 0.000 0.636 178 A CB -0.620 18.402 19.000 0.037 0.000 0.815 178 A HN 0.355 nan 8.150 nan 0.000 0.449 179 A N -1.359 121.477 122.820 0.027 0.000 1.930 179 A HA -0.028 4.292 4.320 0.000 0.000 0.217 179 A C 2.282 179.874 177.584 0.014 0.000 1.175 179 A CA 2.133 54.173 52.037 0.005 0.000 0.627 179 A CB -1.076 17.914 19.000 -0.016 0.000 0.815 179 A HN 0.433 nan 8.150 nan 0.000 0.443 180 T N -0.723 113.855 114.554 0.040 0.000 2.777 180 T HA -0.103 4.247 4.350 0.000 0.000 0.266 180 T C 1.620 176.374 174.700 0.090 0.000 1.040 180 T CA 1.529 63.658 62.100 0.048 0.000 1.141 180 T CB -0.366 68.534 68.868 0.052 0.000 0.868 180 T HN 0.483 nan 8.240 nan 0.000 0.444 181 F N 2.463 122.395 119.950 -0.030 0.000 2.146 181 F HA 0.090 4.617 4.527 0.000 0.000 0.298 181 F C 2.410 178.190 175.800 -0.033 0.000 1.096 181 F CA 0.616 58.599 58.000 -0.029 0.000 1.275 181 F CB -0.916 38.068 39.000 -0.027 0.000 1.008 181 F HN 0.138 nan 8.300 nan 0.000 0.480 182 A N 0.656 123.356 122.820 -0.200 0.000 1.908 182 A HA -0.119 4.201 4.320 0.000 0.000 0.218 182 A C 2.475 179.897 177.584 -0.269 0.000 1.181 182 A CA 2.113 53.969 52.037 -0.301 0.000 0.627 182 A CB -1.620 17.298 19.000 -0.136 0.000 0.818 182 A HN 0.517 nan 8.150 nan 0.000 0.445 183 A N 0.251 122.973 122.820 -0.165 0.000 1.933 183 A HA -0.082 4.238 4.320 0.000 0.000 0.218 183 A C 2.467 179.964 177.584 -0.144 0.000 1.175 183 A CA 2.258 54.214 52.037 -0.135 0.000 0.628 183 A CB -0.948 18.006 19.000 -0.077 0.000 0.814 183 A HN 1.059 nan 8.150 nan 0.000 0.444 184 S N -0.807 114.803 115.700 -0.150 0.000 2.423 184 S HA -0.029 4.441 4.470 0.000 0.000 0.231 184 S C 1.241 175.734 174.600 -0.178 0.000 1.014 184 S CA 1.213 59.343 58.200 -0.117 0.000 0.965 184 S CB -0.341 62.840 63.200 -0.031 0.000 0.785 184 S HN 0.209 nan 8.310 nan 0.000 0.495 185 L N 1.731 122.772 121.223 -0.304 0.000 2.612 185 L HA 0.406 4.746 4.340 0.000 0.000 0.230 185 L C 1.834 178.585 176.870 -0.197 0.000 1.140 185 L CA 0.638 55.309 54.840 -0.281 0.000 0.896 185 L CB -0.821 40.984 42.059 -0.422 0.000 1.065 185 L HN 0.585 nan 8.230 nan 0.000 0.447 186 G N -0.844 107.851 108.800 -0.174 0.000 2.184 186 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 186 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 186 G C 0.450 175.236 174.900 -0.189 0.000 0.975 186 G CA 0.175 45.182 45.100 -0.155 0.000 0.642 186 G HN 0.286 nan 8.290 nan 0.000 0.536 187 L N 0.432 121.530 121.223 -0.208 0.000 2.380 187 L HA 0.373 4.713 4.340 0.000 0.000 0.273 187 L C 0.844 177.553 176.870 -0.270 0.000 1.138 187 L CA -0.255 54.448 54.840 -0.228 0.000 0.832 187 L CB 0.845 42.790 42.059 -0.189 0.000 1.124 187 L HN 0.037 nan 8.230 nan 0.000 0.454 188 K N 2.426 122.568 120.400 -0.430 0.000 2.227 188 K HA 0.369 4.689 4.320 0.000 0.000 0.280 188 K C -0.787 175.677 176.600 -0.226 0.000 1.041 188 K CA -0.409 55.563 56.287 -0.524 0.000 0.905 188 K CB 2.022 33.745 32.500 -1.294 0.000 1.068 188 K HN 0.270 nan 8.250 nan 0.000 0.470 189 V N 4.510 124.394 119.914 -0.051 0.000 2.435 189 V HA 0.326 4.446 4.120 0.000 0.000 0.290 189 V C -0.891 175.290 176.094 0.144 0.000 1.030 189 V CA -0.531 61.802 62.300 0.054 0.000 0.881 189 V CB 1.180 33.004 31.823 0.001 0.000 0.983 189 V HN 0.744 nan 8.190 nan 0.000 0.445 190 N N 4.134 122.923 118.700 0.149 0.000 2.457 190 N HA 0.915 5.655 4.740 0.000 0.000 0.290 190 N C -0.741 174.800 175.510 0.051 0.000 1.232 190 N CA -0.123 52.993 53.050 0.111 0.000 0.852 190 N CB 2.152 40.693 38.487 0.090 0.000 1.313 190 N HN 0.932 nan 8.380 nan 0.000 0.522 191 A N -0.941 121.900 122.820 0.035 0.000 2.587 191 A HA 0.940 5.260 4.320 0.000 0.000 0.293 191 A C -0.527 177.100 177.584 0.072 0.000 1.087 191 A CA -0.208 51.845 52.037 0.027 0.000 0.692 191 A CB 1.720 20.708 19.000 -0.020 0.000 1.291 191 A HN 0.789 nan 8.150 nan 0.000 0.407 192 G N -0.252 108.627 108.800 0.132 0.000 2.338 192 G HA2 0.608 4.568 3.960 0.000 0.000 0.295 192 G HA3 0.608 4.568 3.960 0.000 0.000 0.295 192 G C -0.996 174.114 174.900 0.350 0.000 1.461 192 G CA 0.429 45.644 45.100 0.192 0.000 0.817 192 G HN 2.553 nan 8.290 nan 0.000 0.556 193 H N -0.966 118.195 119.070 0.151 0.000 4.353 193 H HA 0.119 4.675 4.556 0.000 0.000 0.354 193 H C 1.012 176.391 175.328 0.086 0.000 0.855 193 H CA 1.924 58.069 56.048 0.161 0.000 1.032 193 H CB -0.914 29.064 29.762 0.360 0.000 1.242 193 H HN 2.775 nan 8.280 nan 0.000 0.350 194 G N 3.640 112.382 108.800 -0.097 0.000 2.179 194 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 194 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 194 G C 0.577 175.506 174.900 0.047 0.000 0.977 194 G CA 0.249 45.350 45.100 0.002 0.000 0.641 194 G HN 0.595 nan 8.290 nan 0.000 0.533 195 L N 1.985 123.235 121.223 0.046 0.000 2.410 195 L HA 0.495 4.835 4.340 0.000 0.000 0.273 195 L C 1.342 178.184 176.870 -0.047 0.000 1.152 195 L CA 0.576 55.437 54.840 0.035 0.000 0.855 195 L CB 0.785 42.855 42.059 0.019 0.000 1.129 195 L HN 0.466 nan 8.230 nan 0.000 0.463 196 T N -1.521 113.011 114.554 -0.037 0.000 2.905 196 T HA 0.312 4.662 4.350 0.000 0.000 0.283 196 T C 0.816 175.419 174.700 -0.162 0.000 1.031 196 T CA -0.557 61.504 62.100 -0.066 0.000 1.002 196 T CB 0.675 69.589 68.868 0.075 0.000 1.200 196 T HN 0.332 nan 8.240 nan 0.000 0.560 197 Y N -0.410 119.815 120.300 -0.125 0.000 2.509 197 Y HA 0.079 4.629 4.550 -0.000 0.000 0.293 197 Y C 2.088 177.765 175.900 -0.371 0.000 1.133 197 Y CA 1.084 59.024 58.100 -0.266 0.000 1.283 197 Y CB -0.478 37.755 38.460 -0.378 0.000 1.001 197 Y HN 0.766 nan 8.280 nan 0.000 0.555 198 H N -1.436 117.708 119.070 0.124 0.000 2.652 198 H HA 0.162 4.718 4.556 0.000 0.000 0.274 198 H C 0.793 176.153 175.328 0.053 0.000 1.021 198 H CA 0.442 56.537 56.048 0.078 0.000 1.187 198 H CB 0.071 29.868 29.762 0.058 0.000 1.505 198 H HN 0.494 nan 8.280 nan 0.000 0.530 199 N N -0.970 117.804 118.700 0.122 0.000 2.116 199 N HA -0.008 4.732 4.740 0.000 0.000 0.230 199 N C 0.644 176.280 175.510 0.209 0.000 1.326 199 N CA 0.123 53.264 53.050 0.151 0.000 0.867 199 N CB 0.386 38.893 38.487 0.034 0.000 1.174 199 N HN 0.033 nan 8.380 nan 0.000 0.506 200 V N 1.655 121.621 119.914 0.087 0.000 2.591 200 V HA -0.065 4.055 4.120 0.000 0.000 0.249 200 V C 2.180 178.290 176.094 0.026 0.000 1.053 200 V CA 1.601 63.924 62.300 0.039 0.000 1.068 200 V CB -0.357 31.427 31.823 -0.064 0.000 0.689 200 V HN 0.214 nan 8.190 nan 0.000 0.462 201 K N 0.277 120.697 120.400 0.033 0.000 2.063 201 K HA -0.164 4.156 4.320 0.000 0.000 0.208 201 K C 2.221 178.831 176.600 0.016 0.000 1.048 201 K CA 1.578 57.877 56.287 0.020 0.000 0.928 201 K CB -0.458 32.060 32.500 0.030 0.000 0.713 201 K HN 0.562 nan 8.250 nan 0.000 0.442 202 A N 1.313 124.161 122.820 0.046 0.000 1.972 202 A HA -0.142 4.178 4.320 0.000 0.000 0.219 202 A C 1.992 179.527 177.584 -0.083 0.000 1.169 202 A CA 1.177 53.221 52.037 0.012 0.000 0.635 202 A CB -0.322 18.729 19.000 0.085 0.000 0.810 202 A HN 0.112 nan 8.150 nan 0.000 0.446 203 I N -0.457 120.042 120.570 -0.118 0.000 2.333 203 I HA -0.099 4.071 4.170 0.000 0.000 0.246 203 I C 2.813 178.872 176.117 -0.096 0.000 1.106 203 I CA 1.266 62.459 61.300 -0.179 0.000 1.411 203 I CB -1.524 36.360 38.000 -0.194 0.000 1.082 203 I HN 0.336 nan 8.210 nan 0.000 0.420 204 A N 0.814 123.598 122.820 -0.059 0.000 2.125 204 A HA 0.000 4.320 4.320 0.000 0.000 0.219 204 A C 2.438 180.000 177.584 -0.037 0.000 1.156 204 A CA 1.454 53.464 52.037 -0.045 0.000 0.671 204 A CB -0.494 18.483 19.000 -0.037 0.000 0.794 204 A HN 0.391 nan 8.150 nan 0.000 0.459 205 A N -0.212 122.586 122.820 -0.037 0.000 2.014 205 A HA 0.187 4.507 4.320 0.000 0.000 0.218 205 A C 0.893 178.459 177.584 -0.030 0.000 1.163 205 A CA 0.216 52.236 52.037 -0.027 0.000 0.652 205 A CB -0.300 18.688 19.000 -0.022 0.000 0.808 205 A HN 0.348 nan 8.150 nan 0.000 0.449 206 I N 0.888 121.432 120.570 -0.044 0.000 2.671 206 I HA 0.025 4.195 4.170 0.000 0.000 0.285 206 I C -1.613 174.490 176.117 -0.023 0.000 1.148 206 I CA -1.623 59.653 61.300 -0.040 0.000 1.386 206 I CB -0.104 37.862 38.000 -0.057 0.000 1.406 206 I HN 0.036 nan 8.210 nan 0.000 0.540 207 P HA -0.166 nan 4.420 nan 0.000 0.216 207 P C 1.168 178.470 177.300 0.003 0.000 1.153 207 P CA 1.359 64.456 63.100 -0.005 0.000 0.858 207 P CB 0.375 32.073 31.700 -0.004 0.000 0.789 208 E N -1.581 118.618 120.200 -0.001 0.000 2.204 208 E HA -0.058 4.292 4.350 0.000 0.000 0.194 208 E C 0.648 177.264 176.600 0.026 0.000 0.989 208 E CA 0.548 56.951 56.400 0.004 0.000 0.824 208 E CB -0.678 29.017 29.700 -0.009 0.000 0.756 208 E HN 0.178 nan 8.360 nan 0.000 0.477 209 M N 0.941 120.552 119.600 0.019 0.000 2.290 209 M HA -0.082 4.398 4.480 0.000 0.000 0.356 209 M C 1.254 177.604 176.300 0.083 0.000 1.448 209 M CA 0.999 56.321 55.300 0.038 0.000 0.993 209 M CB 0.070 32.667 32.600 -0.004 0.000 1.934 209 M HN 0.228 nan 8.290 nan 0.000 0.461 210 H N 1.974 121.060 119.070 0.026 0.000 2.406 210 H HA 0.255 4.811 4.556 -0.000 0.000 0.304 210 H C -0.224 175.118 175.328 0.024 0.000 1.042 210 H CA 0.680 56.758 56.048 0.051 0.000 1.360 210 H CB 1.033 30.878 29.762 0.138 0.000 1.448 210 H HN 0.754 nan 8.280 nan 0.000 0.553 211 E N 0.618 120.794 120.200 -0.041 0.000 2.343 211 E HA 0.348 4.698 4.350 0.000 0.000 0.278 211 E C -1.578 174.984 176.600 -0.063 0.000 0.910 211 E CA -0.587 55.731 56.400 -0.136 0.000 0.757 211 E CB 2.167 31.759 29.700 -0.180 0.000 1.218 211 E HN 0.205 nan 8.360 nan 0.000 0.435 212 L N 3.448 124.626 121.223 -0.075 0.000 2.296 212 L HA 0.496 4.836 4.340 0.000 0.000 0.286 212 L C -0.323 176.516 176.870 -0.052 0.000 1.023 212 L CA -1.031 53.780 54.840 -0.048 0.000 0.812 212 L CB 1.400 43.426 42.059 -0.054 0.000 1.223 212 L HN 0.425 nan 8.230 nan 0.000 0.421 213 N N 5.029 123.716 118.700 -0.022 0.000 2.485 213 N HA 0.520 5.260 4.740 0.000 0.000 0.243 213 N C -0.849 174.652 175.510 -0.016 0.000 0.987 213 N CA -0.156 52.880 53.050 -0.024 0.000 0.940 213 N CB 1.898 40.382 38.487 -0.005 0.000 1.122 213 N HN 0.467 nan 8.380 nan 0.000 0.509 214 I N 0.371 120.911 120.570 -0.049 0.000 2.465 214 I HA 0.427 4.597 4.170 0.000 0.000 0.291 214 I C 1.087 177.154 176.117 -0.083 0.000 1.014 214 I CA -0.588 60.669 61.300 -0.071 0.000 1.093 214 I CB 2.229 40.158 38.000 -0.117 0.000 1.267 214 I HN 0.460 nan 8.210 nan 0.000 0.431 215 G N 2.165 110.908 108.800 -0.096 0.000 2.451 215 G HA2 -0.037 3.923 3.960 0.000 0.000 0.188 215 G HA3 -0.037 3.923 3.960 0.000 0.000 0.188 215 G C 1.149 175.940 174.900 -0.182 0.000 1.512 215 G CA 0.278 45.305 45.100 -0.122 0.000 0.679 215 G HN 0.628 nan 8.290 nan 0.000 0.640 216 H N 1.409 120.234 119.070 -0.407 0.000 2.272 216 H HA -0.178 4.378 4.556 -0.000 0.000 0.289 216 H C 2.673 177.883 175.328 -0.198 0.000 1.100 216 H CA 3.088 58.838 56.048 -0.496 0.000 1.209 216 H CB -0.402 29.079 29.762 -0.468 0.000 1.348 216 H HN 0.335 nan 8.280 nan 0.000 0.481 217 A N 0.682 123.382 122.820 -0.200 0.000 1.940 217 A HA -0.160 4.160 4.320 0.000 0.000 0.219 217 A C 2.450 180.032 177.584 -0.004 0.000 1.176 217 A CA 1.851 53.814 52.037 -0.124 0.000 0.631 217 A CB -0.575 18.372 19.000 -0.088 0.000 0.814 217 A HN 0.483 nan 8.150 nan 0.000 0.446 218 I N 0.324 120.865 120.570 -0.049 0.000 2.202 218 I HA -0.188 3.982 4.170 0.000 0.000 0.242 218 I C 2.321 178.450 176.117 0.020 0.000 1.091 218 I CA 1.091 62.422 61.300 0.053 0.000 1.368 218 I CB -1.261 36.731 38.000 -0.013 0.000 1.058 218 I HN 0.227 nan 8.210 nan 0.000 0.410 219 I N 1.230 121.763 120.570 -0.061 0.000 2.394 219 I HA -0.133 4.037 4.170 0.000 0.000 0.251 219 I C 2.703 178.782 176.117 -0.063 0.000 1.136 219 I CA 1.419 62.694 61.300 -0.042 0.000 1.425 219 I CB -2.052 35.939 38.000 -0.015 0.000 1.079 219 I HN 0.189 nan 8.210 nan 0.000 0.425 220 G N 0.933 109.635 108.800 -0.162 0.000 2.408 220 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 220 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 220 G C 1.876 176.736 174.900 -0.066 0.000 1.150 220 G CA 0.808 45.813 45.100 -0.157 0.000 0.776 220 G HN 0.267 nan 8.290 nan 0.000 0.542 221 R N 1.159 121.641 120.500 -0.030 0.000 2.073 221 R HA 0.246 4.586 4.340 0.000 0.000 0.229 221 R C 2.659 178.929 176.300 -0.051 0.000 1.120 221 R CA 1.673 57.735 56.100 -0.062 0.000 0.967 221 R CB -0.944 29.295 30.300 -0.101 0.000 0.862 221 R HN 0.178 nan 8.270 nan 0.000 0.436 222 A N 0.655 123.467 122.820 -0.014 0.000 1.940 222 A HA -0.124 4.196 4.320 0.000 0.000 0.219 222 A C 2.208 179.788 177.584 -0.007 0.000 1.176 222 A CA 1.837 53.871 52.037 -0.006 0.000 0.631 222 A CB -1.017 17.991 19.000 0.012 0.000 0.814 222 A HN 0.342 nan 8.150 nan 0.000 0.446 223 V N -3.733 116.177 119.914 -0.006 0.000 2.720 223 V HA -0.212 3.908 4.120 0.000 0.000 0.256 223 V C 2.121 178.210 176.094 -0.008 0.000 1.082 223 V CA 2.359 64.660 62.300 0.002 0.000 1.101 223 V CB -0.720 31.109 31.823 0.010 0.000 0.693 223 V HN 0.390 nan 8.190 nan 0.000 0.479 224 M N 1.742 121.329 119.600 -0.022 0.000 2.553 224 M HA 0.083 4.563 4.480 0.000 0.000 0.255 224 M C 2.211 178.492 176.300 -0.032 0.000 1.181 224 M CA 2.142 57.426 55.300 -0.028 0.000 1.210 224 M CB -0.204 32.371 32.600 -0.041 0.000 1.280 224 M HN 0.576 nan 8.290 nan 0.000 0.495 225 T N -2.664 111.863 114.554 -0.044 0.000 3.044 225 T HA 0.530 4.880 4.350 0.000 0.000 0.250 225 T C 0.837 175.521 174.700 -0.026 0.000 1.081 225 T CA 0.292 62.366 62.100 -0.042 0.000 1.040 225 T CB -0.355 68.472 68.868 -0.068 0.000 0.962 225 T HN 0.604 nan 8.240 nan 0.000 0.506 226 G N 0.516 109.306 108.800 -0.017 0.000 2.697 226 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 226 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 226 G C 0.100 175.002 174.900 0.004 0.000 1.179 226 G CA -0.263 44.835 45.100 -0.004 0.000 0.765 226 G HN 0.276 nan 8.290 nan 0.000 0.649 227 L N 0.664 121.896 121.223 0.016 0.000 2.042 227 L HA -0.077 4.263 4.340 0.000 0.000 0.210 227 L C 3.080 179.966 176.870 0.027 0.000 1.076 227 L CA 2.464 57.319 54.840 0.025 0.000 0.749 227 L CB -0.240 41.838 42.059 0.032 0.000 0.893 227 L HN 0.851 nan 8.230 nan 0.000 0.432 228 K N 0.043 120.457 120.400 0.023 0.000 2.001 228 K HA -0.258 4.062 4.320 0.000 0.000 0.214 228 K C 1.622 178.234 176.600 0.021 0.000 1.050 228 K CA 2.288 58.589 56.287 0.023 0.000 0.934 228 K CB -0.138 32.373 32.500 0.018 0.000 0.718 228 K HN 0.298 nan 8.250 nan 0.000 0.443 229 D N 0.078 120.484 120.400 0.010 0.000 2.178 229 D HA -0.113 4.527 4.640 0.000 0.000 0.201 229 D C 1.713 178.021 176.300 0.014 0.000 0.980 229 D CA 1.215 55.216 54.000 0.002 0.000 0.842 229 D CB -0.193 40.596 40.800 -0.019 0.000 0.948 229 D HN 0.376 nan 8.370 nan 0.000 0.472 230 A N 0.348 123.181 122.820 0.023 0.000 1.902 230 A HA -0.123 4.197 4.320 0.000 0.000 0.217 230 A C 2.469 180.153 177.584 0.167 0.000 1.181 230 A CA 1.155 53.239 52.037 0.079 0.000 0.623 230 A CB -0.595 18.448 19.000 0.072 0.000 0.818 230 A HN 0.156 nan 8.150 nan 0.000 0.443 231 V N -0.395 119.572 119.914 0.088 0.000 2.346 231 V HA -0.141 3.979 4.120 0.000 0.000 0.244 231 V C 3.050 179.177 176.094 0.054 0.000 1.037 231 V CA 1.668 64.004 62.300 0.060 0.000 1.029 231 V CB -1.147 30.694 31.823 0.030 0.000 0.663 231 V HN 0.594 nan 8.190 nan 0.000 0.454 232 A N -0.525 122.322 122.820 0.046 0.000 1.908 232 A HA -0.242 4.078 4.320 0.000 0.000 0.218 232 A C 2.225 179.841 177.584 0.052 0.000 1.181 232 A CA 1.836 53.894 52.037 0.035 0.000 0.627 232 A CB -0.494 18.521 19.000 0.024 0.000 0.818 232 A HN 0.486 nan 8.150 nan 0.000 0.445 233 E N -0.943 119.308 120.200 0.085 0.000 2.038 233 E HA -0.241 4.109 4.350 0.000 0.000 0.195 233 E C 1.961 178.662 176.600 0.167 0.000 1.000 233 E CA 1.783 58.258 56.400 0.124 0.000 0.803 233 E CB -0.423 29.353 29.700 0.128 0.000 0.750 233 E HN 0.565 nan 8.360 nan 0.000 0.448 234 M N 1.131 120.849 119.600 0.197 0.000 2.080 234 M HA -0.187 4.293 4.480 0.000 0.000 0.260 234 M C 1.998 178.278 176.300 -0.033 0.000 1.068 234 M CA 1.687 56.977 55.300 -0.016 0.000 1.109 234 M CB -0.298 32.200 32.600 -0.170 0.000 1.342 234 M HN -0.152 nan 8.290 nan 0.000 0.405 235 K N -0.106 120.288 120.400 -0.011 0.000 2.026 235 K HA -0.157 4.163 4.320 0.000 0.000 0.208 235 K C 2.215 178.808 176.600 -0.011 0.000 1.048 235 K CA 1.891 58.166 56.287 -0.020 0.000 0.929 235 K CB -0.517 31.975 32.500 -0.012 0.000 0.713 235 K HN 0.424 nan 8.250 nan 0.000 0.439 236 R N 0.120 120.624 120.500 0.007 0.000 2.083 236 R HA -0.105 4.235 4.340 0.000 0.000 0.237 236 R C 2.242 178.545 176.300 0.005 0.000 1.137 236 R CA 1.781 57.886 56.100 0.008 0.000 0.951 236 R CB -0.394 29.916 30.300 0.017 0.000 0.851 236 R HN 0.230 nan 8.270 nan 0.000 0.434 237 L N 0.074 121.303 121.223 0.010 0.000 2.042 237 L HA -0.229 4.111 4.340 0.000 0.000 0.210 237 L C 2.681 179.543 176.870 -0.012 0.000 1.076 237 L CA 1.551 56.394 54.840 0.004 0.000 0.749 237 L CB -0.387 41.675 42.059 0.005 0.000 0.893 237 L HN 0.327 nan 8.230 nan 0.000 0.432 238 M N -0.563 119.021 119.600 -0.027 0.000 2.117 238 M HA -0.210 4.270 4.480 0.000 0.000 0.262 238 M C 2.265 178.549 176.300 -0.025 0.000 1.065 238 M CA 1.734 57.013 55.300 -0.035 0.000 1.114 238 M CB -0.318 32.251 32.600 -0.051 0.000 1.361 238 M HN 0.220 nan 8.290 nan 0.000 0.408 239 L N -0.447 120.764 121.223 -0.020 0.000 2.141 239 L HA -0.166 4.174 4.340 0.000 0.000 0.209 239 L C 2.170 179.035 176.870 -0.009 0.000 1.094 239 L CA 1.185 56.016 54.840 -0.016 0.000 0.763 239 L CB -0.765 41.286 42.059 -0.013 0.000 0.908 239 L HN 0.368 nan 8.230 nan 0.000 0.437 240 E N 0.553 120.750 120.200 -0.005 0.000 2.106 240 E HA -0.186 4.164 4.350 0.000 0.000 0.192 240 E C 2.333 178.933 176.600 -0.000 0.000 0.984 240 E CA 1.126 57.526 56.400 0.000 0.000 0.806 240 E CB -0.135 29.569 29.700 0.005 0.000 0.750 240 E HN 0.490 nan 8.360 nan 0.000 0.458 241 A N 1.420 124.238 122.820 -0.003 0.000 1.930 241 A HA -0.134 4.186 4.320 0.000 0.000 0.217 241 A C 2.123 179.702 177.584 -0.007 0.000 1.175 241 A CA 0.954 52.989 52.037 -0.004 0.000 0.627 241 A CB -0.162 18.833 19.000 -0.007 0.000 0.815 241 A HN -0.015 nan 8.150 nan 0.000 0.443 242 R N -0.189 120.304 120.500 -0.011 0.000 2.073 242 R HA 0.006 4.346 4.340 0.000 0.000 0.229 242 R C 1.296 177.592 176.300 -0.006 0.000 1.120 242 R CA 1.113 57.207 56.100 -0.011 0.000 0.967 242 R CB -0.851 29.440 30.300 -0.015 0.000 0.862 242 R HN 0.488 nan 8.270 nan 0.000 0.436 243 G N 0.000 108.797 108.800 -0.005 0.000 5.446 243 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 243 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 243 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925