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 2f9z_1_A DATA FIRST_RESID 3 DATA SEQUENCE ISERQKDLLK EIGNIGAGNA ATAISYMINK KVEISVPNVE IVPISKVIFI DATA SEQUENCE AKDPEEIVVG VKMPVTGDIE GSVLLIMGTT VVKKILEILT GXXXXXLLNL DATA SEQUENCE DEFSASALRE IGNIMCGTYV SALADFLGFK IDTLPPQLVI DMISAIFAEA DATA SEQUENCE SIEELEDNSE DQIVFVETLL KVEXXXEPLT SYMMMIPKPG YLVKIFERMG DATA SEQUENCE I 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.004 176.117 -0.189 0.000 1.063 3 I CA 0.000 61.106 61.300 -0.323 0.000 1.566 3 I CB 0.000 37.751 38.000 -0.416 0.000 1.214 4 S N 1.843 117.435 115.700 -0.180 0.000 2.745 4 S HA 0.629 5.099 4.470 -0.000 0.000 0.292 4 S C 0.476 175.026 174.600 -0.083 0.000 1.127 4 S CA -0.491 57.647 58.200 -0.104 0.000 1.007 4 S CB 1.430 64.582 63.200 -0.081 0.000 1.165 4 S HN 0.674 nan 8.310 nan 0.000 0.544 5 E N 0.298 120.467 120.200 -0.051 0.000 2.274 5 E HA -0.020 4.329 4.350 -0.000 0.000 0.194 5 E C 1.919 178.502 176.600 -0.029 0.000 0.996 5 E CA 0.430 56.810 56.400 -0.033 0.000 0.840 5 E CB -0.306 29.382 29.700 -0.021 0.000 0.772 5 E HN 0.634 nan 8.360 nan 0.000 0.491 6 R N 1.109 121.590 120.500 -0.032 0.000 2.061 6 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 6 R C 2.199 178.486 176.300 -0.021 0.000 1.140 6 R CA 1.415 57.503 56.100 -0.019 0.000 0.940 6 R CB -0.020 30.271 30.300 -0.014 0.000 0.839 6 R HN 0.124 nan 8.270 nan 0.000 0.429 7 Q N -0.013 119.762 119.800 -0.043 0.000 2.297 7 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 7 Q C 1.874 177.870 176.000 -0.007 0.000 0.981 7 Q CA 1.508 57.294 55.803 -0.028 0.000 0.876 7 Q CB 0.101 28.760 28.738 -0.133 0.000 0.921 7 Q HN 0.335 nan 8.270 nan 0.000 0.446 8 K N 0.275 120.659 120.400 -0.026 0.000 2.044 8 K HA -0.080 4.239 4.320 -0.000 0.000 0.204 8 K C 1.307 177.902 176.600 -0.009 0.000 1.049 8 K CA 1.018 57.302 56.287 -0.005 0.000 0.945 8 K CB 0.147 32.639 32.500 -0.012 0.000 0.724 8 K HN 0.074 nan 8.250 nan 0.000 0.440 9 D N 0.780 121.170 120.400 -0.016 0.000 2.378 9 D HA -0.081 4.559 4.640 -0.000 0.000 0.222 9 D C 1.523 177.793 176.300 -0.049 0.000 0.980 9 D CA 0.607 54.596 54.000 -0.019 0.000 0.907 9 D CB 0.223 41.020 40.800 -0.006 0.000 0.899 9 D HN 0.041 nan 8.370 nan 0.000 0.527 10 L N -0.291 120.886 121.223 -0.076 0.000 2.145 10 L HA 0.081 4.421 4.340 -0.000 0.000 0.201 10 L C 2.194 178.905 176.870 -0.266 0.000 1.075 10 L CA 0.615 55.335 54.840 -0.199 0.000 0.773 10 L CB -0.813 41.159 42.059 -0.145 0.000 0.936 10 L HN 0.083 nan 8.230 nan 0.000 0.451 11 L N -0.291 120.869 121.223 -0.105 0.000 2.456 11 L HA -0.182 4.158 4.340 -0.000 0.000 0.224 11 L C 2.318 179.178 176.870 -0.017 0.000 1.148 11 L CA 0.827 55.644 54.840 -0.038 0.000 0.825 11 L CB -0.253 41.869 42.059 0.105 0.000 0.937 11 L HN 0.253 nan 8.230 nan 0.000 0.450 12 K N -0.079 120.296 120.400 -0.043 0.000 2.276 12 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 12 K C 1.858 178.433 176.600 -0.043 0.000 1.052 12 K CA 0.308 56.585 56.287 -0.016 0.000 0.984 12 K CB 0.330 32.826 32.500 -0.008 0.000 0.836 12 K HN 0.204 nan 8.250 nan 0.000 0.490 13 E N 0.528 120.670 120.200 -0.097 0.000 2.072 13 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 13 E C 1.829 178.372 176.600 -0.095 0.000 0.985 13 E CA 1.162 57.521 56.400 -0.069 0.000 0.801 13 E CB 0.045 29.700 29.700 -0.075 0.000 0.750 13 E HN 0.309 nan 8.360 nan 0.000 0.452 14 I N 0.589 121.005 120.570 -0.256 0.000 2.252 14 I HA -0.145 4.024 4.170 -0.000 0.000 0.245 14 I C 2.551 178.542 176.117 -0.209 0.000 1.102 14 I CA 1.021 62.155 61.300 -0.278 0.000 1.385 14 I CB -0.501 37.216 38.000 -0.473 0.000 1.064 14 I HN 0.146 nan 8.210 nan 0.000 0.414 15 G N 1.000 109.739 108.800 -0.102 0.000 2.440 15 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 15 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 15 G C 1.493 176.426 174.900 0.054 0.000 1.154 15 G CA 0.717 45.872 45.100 0.092 0.000 0.767 15 G HN 0.295 nan 8.290 nan 0.000 0.552 16 N N 0.549 119.261 118.700 0.020 0.000 2.106 16 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 16 N C 2.259 177.782 175.510 0.022 0.000 1.029 16 N CA 0.865 53.929 53.050 0.023 0.000 0.848 16 N CB -0.173 38.326 38.487 0.020 0.000 1.007 16 N HN 0.141 nan 8.380 nan 0.000 0.423 17 I N 1.041 121.621 120.570 0.016 0.000 2.151 17 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 17 I C 2.451 178.576 176.117 0.013 0.000 1.080 17 I CA 1.279 62.594 61.300 0.026 0.000 1.339 17 I CB -1.747 36.283 38.000 0.050 0.000 1.039 17 I HN 0.117 nan 8.210 nan 0.000 0.409 18 G N 0.371 109.170 108.800 -0.003 0.000 2.432 18 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 18 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 18 G C 1.823 176.749 174.900 0.042 0.000 1.135 18 G CA 0.874 45.984 45.100 0.018 0.000 0.767 18 G HN 0.512 nan 8.290 nan 0.000 0.550 19 A N 0.718 123.564 122.820 0.044 0.000 2.014 19 A HA 0.254 4.574 4.320 -0.000 0.000 0.218 19 A C 2.626 180.226 177.584 0.026 0.000 1.163 19 A CA 1.776 53.835 52.037 0.037 0.000 0.652 19 A CB -0.725 18.295 19.000 0.033 0.000 0.808 19 A HN 0.448 nan 8.150 nan 0.000 0.449 20 G N 0.150 108.964 108.800 0.023 0.000 2.408 20 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 20 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 20 G C 1.304 176.212 174.900 0.014 0.000 1.150 20 G CA 1.100 46.210 45.100 0.018 0.000 0.776 20 G HN 0.685 nan 8.290 nan 0.000 0.542 21 N N 0.421 119.129 118.700 0.014 0.000 2.446 21 N HA 0.229 4.969 4.740 -0.000 0.000 0.179 21 N C 2.158 177.676 175.510 0.013 0.000 1.054 21 N CA 0.520 53.575 53.050 0.008 0.000 0.905 21 N CB 0.106 38.597 38.487 0.006 0.000 0.973 21 N HN 0.331 nan 8.380 nan 0.000 0.448 22 A N 0.626 123.459 122.820 0.022 0.000 2.021 22 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 22 A C 2.209 179.807 177.584 0.024 0.000 1.163 22 A CA 1.033 53.085 52.037 0.026 0.000 0.676 22 A CB -0.361 18.658 19.000 0.033 0.000 0.818 22 A HN 0.288 nan 8.150 nan 0.000 0.453 23 A N -0.834 121.999 122.820 0.022 0.000 1.897 23 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 23 A C 2.267 179.870 177.584 0.031 0.000 1.181 23 A CA 2.074 54.126 52.037 0.024 0.000 0.620 23 A CB -1.079 17.933 19.000 0.020 0.000 0.821 23 A HN 0.366 nan 8.150 nan 0.000 0.443 24 T N 0.517 115.086 114.554 0.024 0.000 2.643 24 T HA -0.070 4.280 4.350 -0.000 0.000 0.264 24 T C 2.266 176.992 174.700 0.043 0.000 1.045 24 T CA 1.834 63.949 62.100 0.025 0.000 1.155 24 T CB -0.569 68.297 68.868 -0.004 0.000 0.863 24 T HN 0.587 nan 8.240 nan 0.000 0.420 25 A N 0.738 123.573 122.820 0.026 0.000 1.986 25 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 25 A C 2.265 179.903 177.584 0.090 0.000 1.171 25 A CA 1.431 53.493 52.037 0.041 0.000 0.640 25 A CB -0.768 18.244 19.000 0.021 0.000 0.811 25 A HN 0.576 nan 8.150 nan 0.000 0.451 26 I N -1.752 118.858 120.570 0.067 0.000 2.494 26 I HA -0.101 4.069 4.170 -0.000 0.000 0.250 26 I C 2.676 178.835 176.117 0.070 0.000 1.112 26 I CA 1.093 62.428 61.300 0.058 0.000 1.438 26 I CB -0.254 37.764 38.000 0.031 0.000 1.111 26 I HN 0.369 nan 8.210 nan 0.000 0.431 27 S N 0.177 115.922 115.700 0.076 0.000 2.419 27 S HA -0.254 4.216 4.470 -0.000 0.000 0.235 27 S C 2.044 176.709 174.600 0.108 0.000 1.019 27 S CA 1.453 59.697 58.200 0.073 0.000 0.982 27 S CB -0.311 62.930 63.200 0.068 0.000 0.789 27 S HN 0.478 nan 8.310 nan 0.000 0.490 28 Y N 1.163 121.465 120.300 0.003 0.000 2.153 28 Y HA -0.014 4.536 4.550 -0.000 0.000 0.289 28 Y C 2.449 178.352 175.900 0.005 0.000 1.119 28 Y CA 2.017 60.120 58.100 0.005 0.000 1.116 28 Y CB -0.447 38.016 38.460 0.004 0.000 1.004 28 Y HN 0.307 nan 8.280 nan 0.000 0.501 29 M N 0.687 120.365 119.600 0.129 0.000 2.110 29 M HA -0.252 4.228 4.480 -0.000 0.000 0.257 29 M C 2.007 178.285 176.300 -0.037 0.000 1.071 29 M CA 2.890 58.205 55.300 0.024 0.000 1.096 29 M CB -0.573 32.056 32.600 0.048 0.000 1.300 29 M HN 0.513 nan 8.290 nan 0.000 0.411 30 I N -2.516 118.046 120.570 -0.013 0.000 3.251 30 I HA 0.101 4.271 4.170 -0.000 0.000 0.277 30 I C 0.113 176.216 176.117 -0.025 0.000 1.268 30 I CA 0.399 61.689 61.300 -0.016 0.000 1.449 30 I CB -0.648 37.349 38.000 -0.004 0.000 1.083 30 I HN 0.500 nan 8.210 nan 0.000 0.464 31 N N 2.028 120.703 118.700 -0.042 0.000 2.708 31 N HA -0.155 4.585 4.740 -0.000 0.000 0.255 31 N C -0.737 174.763 175.510 -0.017 0.000 1.046 31 N CA 0.784 53.805 53.050 -0.049 0.000 0.715 31 N CB -0.361 38.078 38.487 -0.079 0.000 0.895 31 N HN 0.531 nan 8.380 nan 0.000 0.545 32 K N -0.180 120.220 120.400 0.000 0.000 2.305 32 K HA 0.373 4.693 4.320 -0.000 0.000 0.268 32 K C -0.449 176.159 176.600 0.014 0.000 1.034 32 K CA -0.735 55.555 56.287 0.005 0.000 0.879 32 K CB 0.952 33.454 32.500 0.004 0.000 1.506 32 K HN 0.083 nan 8.250 nan 0.000 0.425 33 K N 1.806 122.213 120.400 0.012 0.000 2.264 33 K HA 0.332 4.651 4.320 -0.000 0.000 0.277 33 K C -1.251 175.357 176.600 0.013 0.000 1.067 33 K CA -0.324 55.972 56.287 0.015 0.000 0.900 33 K CB 0.908 33.415 32.500 0.012 0.000 1.124 33 K HN 0.277 nan 8.250 nan 0.000 0.469 34 V N 4.381 124.306 119.914 0.017 0.000 2.531 34 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 34 V C -1.321 174.781 176.094 0.014 0.000 1.034 34 V CA -0.629 61.679 62.300 0.014 0.000 0.865 34 V CB 1.763 33.595 31.823 0.015 0.000 0.995 34 V HN 0.892 nan 8.190 nan 0.000 0.424 35 E N 6.551 126.757 120.200 0.009 0.000 2.129 35 E HA 0.533 4.883 4.350 -0.000 0.000 0.268 35 E C -1.277 175.327 176.600 0.006 0.000 0.900 35 E CA -0.584 55.821 56.400 0.009 0.000 0.755 35 E CB 1.352 31.056 29.700 0.008 0.000 1.117 35 E HN 0.715 nan 8.360 nan 0.000 0.410 36 I N 4.162 124.738 120.570 0.009 0.000 2.362 36 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 36 I C 0.058 176.180 176.117 0.008 0.000 0.994 36 I CA -0.597 60.707 61.300 0.007 0.000 1.158 36 I CB 1.599 39.605 38.000 0.011 0.000 1.315 36 I HN 0.490 nan 8.210 nan 0.000 0.451 37 S N 5.143 120.845 115.700 0.003 0.000 2.726 37 S HA 0.768 5.238 4.470 -0.000 0.000 0.308 37 S C -0.506 174.095 174.600 0.001 0.000 1.115 37 S CA -0.726 57.477 58.200 0.005 0.000 0.965 37 S CB 2.420 65.622 63.200 0.004 0.000 1.145 37 S HN 0.300 nan 8.310 nan 0.000 0.532 38 V N 2.489 122.405 119.914 0.002 0.000 2.564 38 V HA 0.299 4.419 4.120 -0.000 0.000 0.259 38 V C -1.607 174.483 176.094 -0.008 0.000 0.936 38 V CA -1.171 61.126 62.300 -0.005 0.000 0.867 38 V CB 0.819 32.651 31.823 0.015 0.000 1.076 38 V HN 0.849 nan 8.190 nan 0.000 0.476 39 P HA -0.109 nan 4.420 nan 0.000 0.215 39 P C 0.307 177.605 177.300 -0.003 0.000 1.153 39 P CA 1.423 64.523 63.100 -0.000 0.000 0.853 39 P CB 0.505 32.210 31.700 0.009 0.000 0.788 40 N N -1.943 116.744 118.700 -0.022 0.000 2.647 40 N HA 0.265 5.005 4.740 -0.000 0.000 0.259 40 N C -2.091 173.383 175.510 -0.060 0.000 1.098 40 N CA -0.746 52.293 53.050 -0.019 0.000 0.984 40 N CB 1.311 39.804 38.487 0.011 0.000 1.683 40 N HN -0.334 nan 8.380 nan 0.000 0.501 41 V N 2.241 122.136 119.914 -0.031 0.000 2.495 41 V HA 0.621 4.740 4.120 -0.000 0.000 0.298 41 V C -0.440 175.667 176.094 0.021 0.000 1.031 41 V CA -0.460 61.819 62.300 -0.035 0.000 0.871 41 V CB 1.200 33.033 31.823 0.016 0.000 0.988 41 V HN 0.850 nan 8.190 nan 0.000 0.432 42 E N 4.189 124.422 120.200 0.055 0.000 2.383 42 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 42 E C -1.780 174.895 176.600 0.124 0.000 0.918 42 E CA -1.083 55.374 56.400 0.096 0.000 0.764 42 E CB 2.621 32.386 29.700 0.109 0.000 1.252 42 E HN 0.367 nan 8.360 nan 0.000 0.449 43 I N 2.044 122.677 120.570 0.104 0.000 2.306 43 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 43 I C -0.580 175.579 176.117 0.069 0.000 1.036 43 I CA -0.355 61.016 61.300 0.118 0.000 1.221 43 I CB 1.300 39.403 38.000 0.171 0.000 1.385 43 I HN 0.490 nan 8.210 nan 0.000 0.472 44 V N 5.044 124.987 119.914 0.048 0.000 3.120 44 V HA 0.737 4.857 4.120 -0.000 0.000 0.303 44 V C -2.840 173.234 176.094 -0.033 0.000 1.238 44 V CA -2.026 60.275 62.300 0.002 0.000 1.008 44 V CB 2.051 33.861 31.823 -0.022 0.000 1.064 44 V HN 0.333 nan 8.190 nan 0.000 0.434 45 P HA 0.249 nan 4.420 nan 0.000 0.271 45 P C 1.085 178.314 177.300 -0.119 0.000 1.244 45 P CA -0.169 62.893 63.100 -0.064 0.000 0.793 45 P CB 0.726 32.401 31.700 -0.042 0.000 0.984 46 I N -1.676 118.816 120.570 -0.131 0.000 2.500 46 I HA -0.091 4.079 4.170 -0.000 0.000 0.252 46 I C 2.009 178.070 176.117 -0.094 0.000 1.142 46 I CA 1.519 62.709 61.300 -0.183 0.000 1.451 46 I CB -2.148 35.748 38.000 -0.174 0.000 1.093 46 I HN 0.223 nan 8.210 nan 0.000 0.430 47 S N 1.263 116.928 115.700 -0.058 0.000 2.537 47 S HA -0.064 4.406 4.470 -0.000 0.000 0.240 47 S C 1.789 176.364 174.600 -0.042 0.000 0.981 47 S CA 1.831 60.012 58.200 -0.032 0.000 0.948 47 S CB -0.459 62.727 63.200 -0.023 0.000 0.759 47 S HN 0.735 nan 8.310 nan 0.000 0.531 48 K N -0.705 119.655 120.400 -0.067 0.000 2.502 48 K HA 0.449 4.769 4.320 -0.000 0.000 0.211 48 K C 1.441 177.967 176.600 -0.123 0.000 1.259 48 K CA 0.634 56.877 56.287 -0.075 0.000 0.983 48 K CB -0.744 31.720 32.500 -0.060 0.000 1.054 48 K HN 0.246 nan 8.250 nan 0.000 0.572 49 V N 1.967 121.776 119.914 -0.175 0.000 2.871 49 V HA -0.037 4.083 4.120 -0.000 0.000 0.256 49 V C 2.195 178.157 176.094 -0.220 0.000 1.082 49 V CA 1.627 63.746 62.300 -0.302 0.000 1.105 49 V CB -0.426 31.127 31.823 -0.451 0.000 0.713 49 V HN 0.618 nan 8.190 nan 0.000 0.473 50 I N -2.626 117.895 120.570 -0.082 0.000 2.439 50 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 50 I C 2.607 178.692 176.117 -0.053 0.000 1.139 50 I CA 2.193 63.497 61.300 0.007 0.000 1.438 50 I CB -1.020 37.007 38.000 0.045 0.000 1.085 50 I HN 0.218 nan 8.210 nan 0.000 0.427 51 F N 1.722 121.629 119.950 -0.072 0.000 2.293 51 F HA 0.185 4.712 4.527 -0.000 0.000 0.297 51 F C 2.169 177.913 175.800 -0.093 0.000 1.089 51 F CA 1.371 59.331 58.000 -0.066 0.000 1.377 51 F CB -0.677 38.291 39.000 -0.054 0.000 1.051 51 F HN 0.102 nan 8.300 nan 0.000 0.511 52 I N 0.128 120.608 120.570 -0.149 0.000 3.564 52 I HA 0.278 4.448 4.170 -0.000 0.000 0.294 52 I C 1.340 177.299 176.117 -0.264 0.000 1.289 52 I CA 0.468 61.654 61.300 -0.191 0.000 1.325 52 I CB -0.452 37.402 38.000 -0.243 0.000 1.039 52 I HN 0.354 nan 8.210 nan 0.000 0.474 53 A N 0.082 122.760 122.820 -0.238 0.000 2.269 53 A HA 0.615 4.935 4.320 -0.000 0.000 0.319 53 A C 1.040 178.560 177.584 -0.106 0.000 1.110 53 A CA 0.081 51.976 52.037 -0.237 0.000 0.847 53 A CB 0.778 19.682 19.000 -0.160 0.000 1.161 53 A HN 0.156 nan 8.150 nan 0.000 0.497 54 K N 0.392 120.757 120.400 -0.057 0.000 1.984 54 K HA 0.070 4.390 4.320 -0.000 0.000 0.219 54 K C 0.268 176.860 176.600 -0.013 0.000 1.033 54 K CA 1.923 58.207 56.287 -0.005 0.000 0.983 54 K CB -0.697 31.834 32.500 0.051 0.000 0.762 54 K HN 0.840 nan 8.250 nan 0.000 0.445 55 D N -1.150 119.243 120.400 -0.012 0.000 2.248 55 D HA 0.353 4.993 4.640 -0.000 0.000 0.246 55 D C -1.897 174.375 176.300 -0.046 0.000 1.027 55 D CA -2.259 51.728 54.000 -0.022 0.000 0.853 55 D CB 2.056 42.848 40.800 -0.013 0.000 1.243 55 D HN 0.092 nan 8.370 nan 0.000 0.462 56 P HA 0.034 nan 4.420 nan 0.000 0.235 56 P C 0.276 177.530 177.300 -0.076 0.000 1.177 56 P CA 0.656 63.716 63.100 -0.067 0.000 0.785 56 P CB 0.650 32.324 31.700 -0.043 0.000 0.885 57 E N 0.114 120.280 120.200 -0.056 0.000 2.476 57 E HA 0.037 4.386 4.350 -0.000 0.000 0.199 57 E C 0.486 177.055 176.600 -0.052 0.000 1.021 57 E CA -0.215 56.154 56.400 -0.052 0.000 0.907 57 E CB 0.266 29.945 29.700 -0.035 0.000 0.974 57 E HN 0.403 nan 8.360 nan 0.000 0.489 58 E N 2.225 122.394 120.200 -0.051 0.000 2.534 58 E HA -0.083 4.267 4.350 -0.000 0.000 0.264 58 E C 0.142 176.712 176.600 -0.050 0.000 0.981 58 E CA -0.187 56.189 56.400 -0.040 0.000 0.948 58 E CB 0.454 30.138 29.700 -0.027 0.000 0.934 58 E HN 0.023 nan 8.360 nan 0.000 0.459 59 I N 3.190 123.740 120.570 -0.034 0.000 2.441 59 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 59 I C -0.002 176.097 176.117 -0.030 0.000 1.049 59 I CA -0.352 60.928 61.300 -0.033 0.000 1.381 59 I CB 0.158 38.145 38.000 -0.022 0.000 1.409 59 I HN 0.321 nan 8.210 nan 0.000 0.523 60 V N 6.268 126.159 119.914 -0.037 0.000 3.178 60 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 60 V C -0.980 175.101 176.094 -0.021 0.000 1.262 60 V CA -0.569 61.715 62.300 -0.027 0.000 1.030 60 V CB 2.713 34.517 31.823 -0.031 0.000 1.074 60 V HN 0.588 nan 8.190 nan 0.000 0.438 61 V N 3.552 123.462 119.914 -0.008 0.000 2.427 61 V HA 0.884 5.004 4.120 -0.000 0.000 0.286 61 V C 0.632 176.735 176.094 0.014 0.000 1.034 61 V CA 0.450 62.749 62.300 -0.001 0.000 0.893 61 V CB 1.268 33.089 31.823 -0.003 0.000 0.982 61 V HN 1.174 nan 8.190 nan 0.000 0.452 62 G N 3.128 111.939 108.800 0.017 0.000 2.687 62 G HA2 0.601 4.561 3.960 -0.000 0.000 0.301 62 G HA3 0.601 4.561 3.960 -0.000 0.000 0.301 62 G C -1.388 173.531 174.900 0.032 0.000 1.416 62 G CA -0.455 44.669 45.100 0.040 0.000 1.005 62 G HN 0.533 nan 8.290 nan 0.000 0.509 63 V N 2.281 122.216 119.914 0.035 0.000 2.328 63 V HA 0.395 4.515 4.120 -0.000 0.000 0.278 63 V C 0.336 176.446 176.094 0.028 0.000 1.021 63 V CA -0.940 61.373 62.300 0.023 0.000 0.838 63 V CB 1.272 33.103 31.823 0.015 0.000 0.999 63 V HN 0.726 nan 8.190 nan 0.000 0.447 64 K N 6.005 126.418 120.400 0.023 0.000 2.263 64 K HA 0.506 4.826 4.320 -0.000 0.000 0.282 64 K C -0.673 175.931 176.600 0.007 0.000 1.089 64 K CA -0.403 55.895 56.287 0.019 0.000 0.907 64 K CB 0.711 33.222 32.500 0.019 0.000 1.148 64 K HN 0.708 nan 8.250 nan 0.000 0.470 65 M N 7.734 127.337 119.600 0.004 0.000 2.149 65 M HA 0.368 4.848 4.480 -0.000 0.000 0.342 65 M C -2.367 173.925 176.300 -0.014 0.000 1.068 65 M CA -2.191 53.108 55.300 -0.002 0.000 0.991 65 M CB 1.703 34.306 32.600 0.005 0.000 1.596 65 M HN 0.406 nan 8.290 nan 0.000 0.439 66 P HA 0.255 nan 4.420 nan 0.000 0.285 66 P C -1.281 175.996 177.300 -0.039 0.000 1.259 66 P CA -0.381 62.698 63.100 -0.036 0.000 0.794 66 P CB 1.067 32.747 31.700 -0.034 0.000 0.940 67 V N 0.126 120.003 119.914 -0.062 0.000 2.495 67 V HA 0.780 4.900 4.120 -0.000 0.000 0.298 67 V C -0.066 175.971 176.094 -0.094 0.000 1.031 67 V CA -0.367 61.894 62.300 -0.064 0.000 0.871 67 V CB 1.362 33.148 31.823 -0.061 0.000 0.988 67 V HN 0.632 nan 8.190 nan 0.000 0.432 68 T N 2.454 116.968 114.554 -0.067 0.000 2.676 68 T HA 0.896 5.246 4.350 -0.000 0.000 0.269 68 T C 0.587 175.264 174.700 -0.038 0.000 0.952 68 T CA 0.967 63.028 62.100 -0.065 0.000 1.040 68 T CB 1.158 70.002 68.868 -0.041 0.000 1.352 68 T HN 2.581 nan 8.240 nan 0.000 0.554 69 G N 1.253 110.047 108.800 -0.011 0.000 2.509 69 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.256 69 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.256 69 G C 0.229 175.150 174.900 0.035 0.000 1.152 69 G CA 0.676 45.788 45.100 0.020 0.000 0.951 69 G HN 0.699 nan 8.290 nan 0.000 0.559 70 D N 0.507 120.935 120.400 0.047 0.000 2.309 70 D HA 0.123 4.763 4.640 -0.000 0.000 0.212 70 D C 1.055 177.255 176.300 -0.166 0.000 0.968 70 D CA 1.243 55.271 54.000 0.047 0.000 0.882 70 D CB 0.164 41.131 40.800 0.279 0.000 0.918 70 D HN 0.333 nan 8.370 nan 0.000 0.503 71 I N 1.047 121.518 120.570 -0.165 0.000 2.500 71 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 71 I C -0.268 175.727 176.117 -0.202 0.000 1.063 71 I CA -0.542 60.653 61.300 -0.174 0.000 1.062 71 I CB 1.831 39.615 38.000 -0.361 0.000 1.223 71 I HN -0.229 nan 8.210 nan 0.000 0.435 72 E N 3.397 123.315 120.200 -0.469 0.000 2.242 72 E HA 0.761 5.111 4.350 -0.000 0.000 0.275 72 E C 0.396 176.628 176.600 -0.613 0.000 1.002 72 E CA -0.425 55.630 56.400 -0.576 0.000 0.841 72 E CB 2.465 31.758 29.700 -0.677 0.000 1.109 72 E HN 0.853 nan 8.360 nan 0.000 0.394 73 G N 1.150 109.740 108.800 -0.351 0.000 2.295 73 G HA2 0.112 4.072 3.960 -0.000 0.000 0.155 73 G HA3 0.112 4.072 3.960 -0.000 0.000 0.155 73 G C -1.042 173.770 174.900 -0.147 0.000 1.307 73 G CA -0.179 44.769 45.100 -0.253 0.000 1.140 73 G HN 0.852 nan 8.290 nan 0.000 0.470 74 S N -2.141 113.492 115.700 -0.111 0.000 2.588 74 S HA 0.764 5.234 4.470 -0.000 0.000 0.269 74 S C -1.657 172.912 174.600 -0.052 0.000 1.157 74 S CA 0.050 58.210 58.200 -0.068 0.000 0.824 74 S CB 1.760 64.929 63.200 -0.051 0.000 1.126 74 S HN 2.182 nan 8.310 nan 0.000 0.464 75 V N 1.945 121.840 119.914 -0.031 0.000 2.482 75 V HA 0.728 4.848 4.120 -0.000 0.000 0.295 75 V C -1.367 174.720 176.094 -0.011 0.000 1.026 75 V CA -0.668 61.614 62.300 -0.029 0.000 0.856 75 V CB 1.162 32.979 31.823 -0.010 0.000 1.001 75 V HN 1.027 nan 8.190 nan 0.000 0.424 76 L N 7.109 128.329 121.223 -0.004 0.000 2.322 76 L HA 0.655 4.994 4.340 -0.000 0.000 0.279 76 L C -1.059 175.844 176.870 0.055 0.000 1.036 76 L CA -0.144 54.719 54.840 0.040 0.000 0.807 76 L CB 1.570 43.676 42.059 0.080 0.000 1.226 76 L HN 0.680 nan 8.230 nan 0.000 0.433 77 L N 6.164 127.425 121.223 0.065 0.000 2.325 77 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 77 L C -1.258 175.672 176.870 0.099 0.000 1.004 77 L CA -0.457 54.423 54.840 0.067 0.000 0.823 77 L CB 1.587 43.666 42.059 0.033 0.000 1.236 77 L HN 0.564 nan 8.230 nan 0.000 0.415 78 I N 5.711 126.369 120.570 0.148 0.000 2.433 78 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 78 I C -0.258 175.907 176.117 0.081 0.000 1.001 78 I CA -0.435 60.961 61.300 0.160 0.000 1.119 78 I CB 1.960 40.149 38.000 0.314 0.000 1.289 78 I HN 0.655 nan 8.210 nan 0.000 0.438 79 M N 4.033 123.651 119.600 0.030 0.000 2.393 79 M HA 0.473 4.953 4.480 -0.000 0.000 0.299 79 M C 0.347 176.633 176.300 -0.023 0.000 1.103 79 M CA -0.512 54.771 55.300 -0.028 0.000 0.910 79 M CB 2.563 35.147 32.600 -0.027 0.000 1.659 79 M HN 0.649 nan 8.290 nan 0.000 0.445 80 G N 0.876 109.647 108.800 -0.049 0.000 2.667 80 G HA2 0.232 4.192 3.960 -0.000 0.000 0.250 80 G HA3 0.232 4.192 3.960 -0.000 0.000 0.250 80 G C 0.606 175.493 174.900 -0.021 0.000 1.212 80 G CA -0.343 44.742 45.100 -0.025 0.000 0.874 80 G HN 0.783 nan 8.290 nan 0.000 0.561 81 T N 0.368 114.914 114.554 -0.013 0.000 2.652 81 T HA -0.228 4.121 4.350 -0.000 0.000 0.267 81 T C 2.905 177.597 174.700 -0.012 0.000 1.039 81 T CA 2.643 64.736 62.100 -0.011 0.000 1.153 81 T CB -0.676 68.187 68.868 -0.008 0.000 0.863 81 T HN 0.826 nan 8.240 nan 0.000 0.428 82 T N 1.241 115.787 114.554 -0.012 0.000 2.699 82 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 82 T C 2.019 176.709 174.700 -0.016 0.000 1.036 82 T CA 1.620 63.713 62.100 -0.012 0.000 1.147 82 T CB -1.132 67.729 68.868 -0.012 0.000 0.862 82 T HN 0.234 nan 8.240 nan 0.000 0.446 83 V N 1.447 121.346 119.914 -0.025 0.000 2.261 83 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 83 V C 2.999 179.079 176.094 -0.022 0.000 1.047 83 V CA 1.632 63.914 62.300 -0.030 0.000 1.015 83 V CB -0.959 30.835 31.823 -0.048 0.000 0.642 83 V HN 0.418 nan 8.190 nan 0.000 0.446 84 V N -0.189 119.713 119.914 -0.020 0.000 2.392 84 V HA -0.288 3.831 4.120 -0.000 0.000 0.249 84 V C 2.489 178.578 176.094 -0.009 0.000 1.059 84 V CA 1.967 64.258 62.300 -0.015 0.000 1.051 84 V CB -0.771 31.044 31.823 -0.013 0.000 0.658 84 V HN 0.558 nan 8.190 nan 0.000 0.455 85 K N 0.009 120.405 120.400 -0.007 0.000 1.973 85 K HA -0.119 4.200 4.320 -0.000 0.000 0.210 85 K C 2.035 178.635 176.600 -0.000 0.000 1.045 85 K CA 1.002 57.288 56.287 -0.001 0.000 0.937 85 K CB -0.332 32.167 32.500 -0.001 0.000 0.721 85 K HN 0.263 nan 8.250 nan 0.000 0.438 86 K N 0.951 121.349 120.400 -0.004 0.000 2.520 86 K HA -0.117 4.203 4.320 -0.000 0.000 0.198 86 K C 1.775 178.373 176.600 -0.003 0.000 1.045 86 K CA 1.119 57.404 56.287 -0.003 0.000 0.934 86 K CB -0.298 32.198 32.500 -0.007 0.000 0.766 86 K HN 0.350 nan 8.250 nan 0.000 0.483 87 I N -1.057 119.511 120.570 -0.004 0.000 3.565 87 I HA -0.036 4.134 4.170 -0.000 0.000 0.287 87 I C 2.073 178.190 176.117 -0.000 0.000 1.193 87 I CA -0.049 61.248 61.300 -0.006 0.000 1.402 87 I CB -0.017 37.975 38.000 -0.014 0.000 1.284 87 I HN -0.069 nan 8.210 nan 0.000 0.454 88 L N 1.387 122.612 121.223 0.002 0.000 2.042 88 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 88 L C 2.589 179.481 176.870 0.037 0.000 1.076 88 L CA 1.904 56.753 54.840 0.016 0.000 0.749 88 L CB -0.172 41.897 42.059 0.016 0.000 0.893 88 L HN 0.325 nan 8.230 nan 0.000 0.432 89 E N 0.279 120.494 120.200 0.026 0.000 2.031 89 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 89 E C 2.269 178.888 176.600 0.031 0.000 0.994 89 E CA 1.636 58.054 56.400 0.029 0.000 0.800 89 E CB -0.210 29.500 29.700 0.017 0.000 0.752 89 E HN 0.580 nan 8.360 nan 0.000 0.447 90 I N 1.154 121.737 120.570 0.022 0.000 2.248 90 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 90 I C 2.641 178.777 176.117 0.032 0.000 1.107 90 I CA 0.828 62.140 61.300 0.019 0.000 1.373 90 I CB -0.243 37.763 38.000 0.009 0.000 1.055 90 I HN 0.285 nan 8.210 nan 0.000 0.418 91 L N -0.035 121.216 121.223 0.046 0.000 2.012 91 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 91 L C 0.766 177.723 176.870 0.145 0.000 1.073 91 L CA 1.601 56.492 54.840 0.084 0.000 0.748 91 L CB -0.018 42.084 42.059 0.071 0.000 0.891 91 L HN 0.237 nan 8.230 nan 0.000 0.431 92 T N -0.152 114.483 114.554 0.136 0.000 3.954 92 T HA 0.445 4.794 4.350 -0.000 0.000 0.226 92 T C 0.002 174.728 174.700 0.043 0.000 1.049 92 T CA 0.071 62.227 62.100 0.093 0.000 1.481 92 T CB 0.505 69.430 68.868 0.094 0.000 0.853 92 T HN 0.600 nan 8.240 nan 0.000 0.632 100 L N 2.413 123.635 121.223 -0.001 0.000 2.688 100 L HA 0.323 4.663 4.340 -0.000 0.000 0.234 100 L C 0.315 177.186 176.870 0.002 0.000 1.192 100 L CA 0.453 55.292 54.840 -0.001 0.000 0.984 100 L CB -0.203 41.853 42.059 -0.004 0.000 1.232 100 L HN 0.460 nan 8.230 nan 0.000 0.465 101 N N 0.687 119.389 118.700 0.005 0.000 2.732 101 N HA 0.224 4.964 4.740 -0.000 0.000 0.230 101 N C -1.396 174.121 175.510 0.012 0.000 1.487 101 N CA -0.189 52.865 53.050 0.007 0.000 0.765 101 N CB 0.164 38.654 38.487 0.006 0.000 1.384 101 N HN 0.012 nan 8.380 nan 0.000 0.530 102 L N 1.228 122.460 121.223 0.014 0.000 2.309 102 L HA 0.512 4.852 4.340 -0.000 0.000 0.282 102 L C 0.326 177.214 176.870 0.031 0.000 1.036 102 L CA -1.173 53.680 54.840 0.022 0.000 0.806 102 L CB 1.261 43.331 42.059 0.018 0.000 1.220 102 L HN 0.430 nan 8.230 nan 0.000 0.429 103 D N -0.069 120.358 120.400 0.045 0.000 2.369 103 D HA -0.052 4.588 4.640 -0.000 0.000 0.241 103 D C 0.908 177.251 176.300 0.073 0.000 1.271 103 D CA -0.427 53.607 54.000 0.058 0.000 0.942 103 D CB 0.704 41.548 40.800 0.073 0.000 1.129 103 D HN 0.699 nan 8.370 nan 0.000 0.476 104 E N -0.409 119.843 120.200 0.087 0.000 2.072 104 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 104 E C 1.730 178.406 176.600 0.126 0.000 0.985 104 E CA 0.677 57.131 56.400 0.090 0.000 0.801 104 E CB -0.432 29.322 29.700 0.089 0.000 0.750 104 E HN 0.572 nan 8.360 nan 0.000 0.452 105 F N 1.290 121.240 119.950 0.001 0.000 2.087 105 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 105 F C 2.373 178.174 175.800 0.001 0.000 1.100 105 F CA 1.928 59.928 58.000 0.001 0.000 1.226 105 F CB -0.132 38.867 39.000 -0.002 0.000 0.983 105 F HN 0.075 nan 8.300 nan 0.000 0.479 106 S N 0.035 115.786 115.700 0.084 0.000 2.368 106 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 106 S C 2.160 176.731 174.600 -0.048 0.000 1.030 106 S CA 0.958 59.156 58.200 -0.003 0.000 0.999 106 S CB -0.745 62.479 63.200 0.040 0.000 0.844 106 S HN 0.510 nan 8.310 nan 0.000 0.459 107 A N 1.155 123.965 122.820 -0.018 0.000 1.832 107 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 107 A C 2.273 179.829 177.584 -0.047 0.000 1.200 107 A CA 1.803 53.826 52.037 -0.022 0.000 0.610 107 A CB -1.344 17.656 19.000 0.001 0.000 0.842 107 A HN 0.450 nan 8.150 nan 0.000 0.444 108 S N -0.581 115.089 115.700 -0.049 0.000 2.420 108 S HA -0.075 4.395 4.470 -0.000 0.000 0.237 108 S C 1.920 176.452 174.600 -0.113 0.000 1.023 108 S CA 1.649 59.812 58.200 -0.061 0.000 0.991 108 S CB -0.386 62.791 63.200 -0.038 0.000 0.792 108 S HN 0.792 nan 8.310 nan 0.000 0.488 109 A N 0.122 122.828 122.820 -0.191 0.000 2.030 109 A HA 0.277 4.597 4.320 -0.000 0.000 0.215 109 A C 1.928 179.436 177.584 -0.128 0.000 1.164 109 A CA 0.529 52.431 52.037 -0.224 0.000 0.697 109 A CB -0.445 18.313 19.000 -0.403 0.000 0.827 109 A HN 0.490 nan 8.150 nan 0.000 0.457 110 L N -0.066 121.099 121.223 -0.096 0.000 2.109 110 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 110 L C 2.506 179.353 176.870 -0.038 0.000 1.086 110 L CA 1.438 56.245 54.840 -0.056 0.000 0.760 110 L CB -0.442 41.594 42.059 -0.039 0.000 0.910 110 L HN 0.301 nan 8.230 nan 0.000 0.437 111 R N -0.913 119.564 120.500 -0.038 0.000 2.066 111 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 111 R C 2.045 178.332 176.300 -0.022 0.000 1.131 111 R CA 1.056 57.142 56.100 -0.023 0.000 0.955 111 R CB -0.417 29.870 30.300 -0.020 0.000 0.851 111 R HN 0.291 nan 8.270 nan 0.000 0.432 112 E N 1.160 121.339 120.200 -0.035 0.000 2.267 112 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 112 E C 1.868 178.457 176.600 -0.019 0.000 0.998 112 E CA 0.926 57.309 56.400 -0.028 0.000 0.830 112 E CB -0.003 29.670 29.700 -0.044 0.000 0.751 112 E HN 0.359 nan 8.360 nan 0.000 0.491 113 I N -0.435 120.120 120.570 -0.024 0.000 2.193 113 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 113 I C 2.517 178.633 176.117 -0.002 0.000 1.084 113 I CA 1.039 62.331 61.300 -0.014 0.000 1.365 113 I CB -0.600 37.387 38.000 -0.021 0.000 1.064 113 I HN 0.104 nan 8.210 nan 0.000 0.410 114 G N 0.829 109.628 108.800 -0.002 0.000 2.446 114 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 114 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 114 G C 1.372 176.279 174.900 0.013 0.000 1.168 114 G CA 1.384 46.488 45.100 0.007 0.000 0.771 114 G HN 0.359 nan 8.290 nan 0.000 0.551 115 N N 0.483 119.188 118.700 0.008 0.000 2.061 115 N HA -0.114 4.625 4.740 -0.000 0.000 0.193 115 N C 2.183 177.705 175.510 0.019 0.000 1.030 115 N CA 1.511 54.569 53.050 0.012 0.000 0.856 115 N CB -0.246 38.244 38.487 0.005 0.000 1.023 115 N HN 0.437 nan 8.380 nan 0.000 0.424 116 I N -0.243 120.336 120.570 0.015 0.000 2.142 116 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 116 I C 2.198 178.334 176.117 0.032 0.000 1.078 116 I CA 0.853 62.165 61.300 0.021 0.000 1.343 116 I CB -0.279 37.731 38.000 0.018 0.000 1.046 116 I HN 0.261 nan 8.210 nan 0.000 0.405 117 M N 0.229 119.847 119.600 0.030 0.000 2.084 117 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 117 M C 2.667 179.010 176.300 0.071 0.000 1.072 117 M CA 1.951 57.276 55.300 0.041 0.000 1.107 117 M CB -1.425 31.188 32.600 0.023 0.000 1.299 117 M HN 0.396 nan 8.290 nan 0.000 0.413 118 C N 0.086 119.420 119.300 0.057 0.000 2.436 118 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 118 C C 2.849 177.906 174.990 0.112 0.000 1.241 118 C CA 0.899 59.965 59.018 0.079 0.000 1.721 118 C CB -2.042 25.722 27.740 0.040 0.000 2.043 118 C HN 0.762 nan 8.230 nan 0.000 0.472 119 G N 0.684 109.525 108.800 0.068 0.000 2.499 119 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.221 119 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.221 119 G C 1.673 176.608 174.900 0.058 0.000 1.109 119 G CA 1.982 47.116 45.100 0.056 0.000 0.749 119 G HN 0.665 nan 8.290 nan 0.000 0.568 120 T N -3.207 111.389 114.554 0.070 0.000 2.976 120 T HA -0.015 4.335 4.350 -0.000 0.000 0.257 120 T C 2.091 176.824 174.700 0.055 0.000 1.051 120 T CA 0.914 63.045 62.100 0.053 0.000 1.141 120 T CB -0.395 68.501 68.868 0.046 0.000 0.881 120 T HN 0.243 nan 8.240 nan 0.000 0.461 121 Y N 2.138 122.442 120.300 0.006 0.000 2.145 121 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 121 Y C 2.356 178.263 175.900 0.013 0.000 1.145 121 Y CA 1.219 59.321 58.100 0.003 0.000 1.148 121 Y CB -0.543 37.913 38.460 -0.008 0.000 0.981 121 Y HN 0.049 nan 8.280 nan 0.000 0.507 122 V N -0.873 119.122 119.914 0.136 0.000 2.237 122 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 122 V C 2.609 178.705 176.094 0.003 0.000 1.046 122 V CA 2.098 64.442 62.300 0.074 0.000 1.007 122 V CB -1.202 30.674 31.823 0.089 0.000 0.638 122 V HN 0.517 nan 8.190 nan 0.000 0.445 123 S N -0.204 115.505 115.700 0.015 0.000 2.372 123 S HA -0.301 4.169 4.470 -0.000 0.000 0.227 123 S C 2.087 176.686 174.600 -0.001 0.000 1.044 123 S CA 2.121 60.328 58.200 0.012 0.000 1.050 123 S CB -0.441 62.768 63.200 0.014 0.000 0.901 123 S HN 0.644 nan 8.310 nan 0.000 0.447 124 A N 1.006 123.798 122.820 -0.047 0.000 1.877 124 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 124 A C 2.197 179.767 177.584 -0.023 0.000 1.186 124 A CA 1.650 53.662 52.037 -0.043 0.000 0.620 124 A CB -0.932 18.000 19.000 -0.114 0.000 0.822 124 A HN 0.583 nan 8.150 nan 0.000 0.443 125 L N -0.199 120.943 121.223 -0.136 0.000 1.989 125 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 125 L C 2.744 179.682 176.870 0.113 0.000 1.071 125 L CA 2.260 57.063 54.840 -0.063 0.000 0.749 125 L CB -0.732 41.264 42.059 -0.105 0.000 0.890 125 L HN 0.381 nan 8.230 nan 0.000 0.431 126 A N -0.359 122.529 122.820 0.113 0.000 1.859 126 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 126 A C 2.016 179.671 177.584 0.117 0.000 1.209 126 A CA 2.323 54.458 52.037 0.162 0.000 0.639 126 A CB -1.304 17.764 19.000 0.114 0.000 0.835 126 A HN 0.569 nan 8.150 nan 0.000 0.450 127 D N -1.398 119.050 120.400 0.080 0.000 2.158 127 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 127 D C 1.606 177.931 176.300 0.042 0.000 0.995 127 D CA 1.281 55.307 54.000 0.043 0.000 0.846 127 D CB -0.424 40.391 40.800 0.025 0.000 0.941 127 D HN 0.528 nan 8.370 nan 0.000 0.456 128 F N 0.151 120.077 119.950 -0.039 0.000 2.206 128 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 128 F C 1.952 177.715 175.800 -0.061 0.000 1.090 128 F CA 0.890 58.863 58.000 -0.046 0.000 1.323 128 F CB 0.276 39.249 39.000 -0.046 0.000 1.028 128 F HN -0.083 nan 8.300 nan 0.000 0.492 129 L N -2.046 119.281 121.223 0.174 0.000 2.515 129 L HA 0.365 4.705 4.340 -0.000 0.000 0.223 129 L C 1.814 178.546 176.870 -0.229 0.000 1.079 129 L CA 0.750 55.576 54.840 -0.023 0.000 0.857 129 L CB -0.066 41.945 42.059 -0.081 0.000 1.050 129 L HN 0.274 nan 8.230 nan 0.000 0.476 130 G N -0.128 108.580 108.800 -0.154 0.000 2.253 130 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.209 130 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.209 130 G C 0.272 175.108 174.900 -0.106 0.000 0.997 130 G CA -0.555 44.449 45.100 -0.160 0.000 0.640 130 G HN 0.118 nan 8.290 nan 0.000 0.496 131 F N 1.260 121.226 119.950 0.027 0.000 2.633 131 F HA 0.372 4.899 4.527 0.000 0.000 0.338 131 F C 1.413 177.226 175.800 0.021 0.000 1.206 131 F CA 0.540 58.556 58.000 0.026 0.000 1.378 131 F CB 0.471 39.490 39.000 0.031 0.000 1.116 131 F HN -0.163 nan 8.300 nan 0.000 0.615 132 K N 2.989 123.549 120.400 0.266 0.000 2.562 132 K HA 0.405 4.725 4.320 -0.000 0.000 0.206 132 K C -1.096 175.566 176.600 0.104 0.000 1.033 132 K CA -0.157 56.212 56.287 0.137 0.000 1.029 132 K CB 0.765 33.325 32.500 0.099 0.000 1.393 132 K HN 0.404 nan 8.250 nan 0.000 0.539 133 I N 1.569 122.194 120.570 0.091 0.000 2.396 133 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 133 I C -0.108 176.026 176.117 0.028 0.000 0.999 133 I CA -0.487 60.836 61.300 0.039 0.000 1.310 133 I CB 1.258 39.275 38.000 0.029 0.000 1.404 133 I HN 0.375 nan 8.210 nan 0.000 0.496 134 D N 2.561 122.966 120.400 0.010 0.000 2.384 134 D HA 0.590 5.230 4.640 -0.000 0.000 0.250 134 D C -0.555 175.745 176.300 0.001 0.000 1.029 134 D CA -0.441 53.564 54.000 0.008 0.000 0.990 134 D CB 1.680 42.482 40.800 0.005 0.000 1.175 134 D HN 0.565 nan 8.370 nan 0.000 0.532 135 T N -1.207 113.349 114.554 0.004 0.000 2.881 135 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 135 T C -0.636 174.063 174.700 -0.000 0.000 1.000 135 T CA -0.885 61.216 62.100 0.002 0.000 0.978 135 T CB 0.456 69.330 68.868 0.010 0.000 0.997 135 T HN 0.220 nan 8.240 nan 0.000 0.443 136 L N 2.769 123.989 121.223 -0.005 0.000 2.331 136 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 136 L C -1.989 174.879 176.870 -0.003 0.000 1.015 136 L CA -3.101 51.736 54.840 -0.005 0.000 0.807 136 L CB 1.423 43.476 42.059 -0.010 0.000 1.293 136 L HN 0.474 nan 8.230 nan 0.000 0.451 137 P HA 0.035 nan 4.420 nan 0.000 0.260 137 P C -2.506 174.793 177.300 -0.001 0.000 1.185 137 P CA -0.567 62.533 63.100 -0.001 0.000 0.763 137 P CB -0.382 31.318 31.700 -0.001 0.000 0.776 138 P HA 0.145 nan 4.420 nan 0.000 0.272 138 P C -0.508 176.793 177.300 0.001 0.000 1.223 138 P CA -0.018 63.083 63.100 0.001 0.000 0.784 138 P CB 1.009 32.710 31.700 0.002 0.000 0.923 139 Q N 0.665 120.467 119.800 0.003 0.000 2.309 139 Q HA 0.553 4.893 4.340 -0.000 0.000 0.264 139 Q C -0.671 175.332 176.000 0.005 0.000 1.008 139 Q CA -0.833 54.973 55.803 0.004 0.000 0.853 139 Q CB 2.236 30.977 28.738 0.005 0.000 1.314 139 Q HN 0.413 nan 8.270 nan 0.000 0.448 140 L N 3.210 124.435 121.223 0.003 0.000 2.276 140 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 140 L C -1.373 175.499 176.870 0.002 0.000 1.024 140 L CA -0.710 54.132 54.840 0.002 0.000 0.826 140 L CB 1.054 43.112 42.059 -0.001 0.000 1.211 140 L HN 0.416 nan 8.230 nan 0.000 0.422 141 V N 5.494 125.410 119.914 0.004 0.000 2.823 141 V HA 0.507 4.627 4.120 -0.000 0.000 0.312 141 V C -0.633 175.458 176.094 -0.005 0.000 1.072 141 V CA -0.524 61.776 62.300 0.000 0.000 0.937 141 V CB 2.449 34.273 31.823 0.003 0.000 1.013 141 V HN 0.523 nan 8.190 nan 0.000 0.430 142 I N 3.606 124.170 120.570 -0.010 0.000 2.542 142 I HA 0.583 4.753 4.170 -0.000 0.000 0.278 142 I C -0.415 175.688 176.117 -0.022 0.000 1.069 142 I CA 0.244 61.535 61.300 -0.015 0.000 1.100 142 I CB 1.218 39.212 38.000 -0.011 0.000 1.204 142 I HN 0.503 nan 8.210 nan 0.000 0.470 143 D N 3.718 124.097 120.400 -0.035 0.000 2.812 143 D HA 0.487 5.126 4.640 -0.000 0.000 0.318 143 D C -0.440 175.818 176.300 -0.069 0.000 1.234 143 D CA -0.639 53.335 54.000 -0.044 0.000 0.989 143 D CB 1.751 42.527 40.800 -0.040 0.000 1.442 143 D HN 0.169 nan 8.370 nan 0.000 0.537 144 M N 1.497 121.052 119.600 -0.075 0.000 2.248 144 M HA 0.026 4.506 4.480 -0.000 0.000 0.345 144 M C 1.485 177.680 176.300 -0.175 0.000 1.243 144 M CA -0.067 55.173 55.300 -0.101 0.000 1.090 144 M CB 0.634 33.185 32.600 -0.081 0.000 1.683 144 M HN 0.437 nan 8.290 nan 0.000 0.450 145 I N 3.131 123.561 120.570 -0.234 0.000 2.113 145 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 145 I C 2.497 178.215 176.117 -0.664 0.000 1.064 145 I CA 2.663 63.685 61.300 -0.463 0.000 1.320 145 I CB -0.260 37.498 38.000 -0.404 0.000 1.028 145 I HN 0.930 nan 8.210 nan 0.000 0.406 146 S N 0.872 116.345 115.700 -0.380 0.000 2.400 146 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 146 S C 2.187 176.718 174.600 -0.114 0.000 1.025 146 S CA 1.072 59.144 58.200 -0.213 0.000 0.993 146 S CB -1.254 61.892 63.200 -0.090 0.000 0.808 146 S HN 0.589 nan 8.310 nan 0.000 0.478 147 A N 2.186 124.933 122.820 -0.121 0.000 1.873 147 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 147 A C 2.260 179.828 177.584 -0.027 0.000 1.186 147 A CA 1.300 53.305 52.037 -0.054 0.000 0.616 147 A CB -0.815 18.153 19.000 -0.053 0.000 0.823 147 A HN 0.550 nan 8.150 nan 0.000 0.442 148 I N -1.184 119.339 120.570 -0.078 0.000 2.208 148 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 148 I C 2.432 178.647 176.117 0.163 0.000 1.097 148 I CA 1.550 62.850 61.300 0.001 0.000 1.363 148 I CB -0.545 37.426 38.000 -0.048 0.000 1.051 148 I HN 0.400 nan 8.210 nan 0.000 0.413 149 F N 0.934 120.874 119.950 -0.017 0.000 2.031 149 F HA -0.265 4.262 4.527 -0.000 0.000 0.295 149 F C 2.839 178.625 175.800 -0.024 0.000 1.133 149 F CA 0.687 58.672 58.000 -0.025 0.000 1.188 149 F CB -0.543 38.432 39.000 -0.041 0.000 0.974 149 F HN 0.057 nan 8.300 nan 0.000 0.473 150 A N 0.117 123.053 122.820 0.193 0.000 1.958 150 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 150 A C 2.025 179.645 177.584 0.060 0.000 1.178 150 A CA 1.897 53.989 52.037 0.091 0.000 0.642 150 A CB -0.658 18.376 19.000 0.057 0.000 0.816 150 A HN 0.360 nan 8.150 nan 0.000 0.453 151 E N -0.343 119.895 120.200 0.062 0.000 2.031 151 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 151 E C 2.421 179.042 176.600 0.035 0.000 0.994 151 E CA 1.323 57.747 56.400 0.039 0.000 0.800 151 E CB -0.699 29.021 29.700 0.034 0.000 0.752 151 E HN 0.589 nan 8.360 nan 0.000 0.447 152 A N 1.064 123.915 122.820 0.052 0.000 2.019 152 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 152 A C 2.440 180.028 177.584 0.006 0.000 1.164 152 A CA 1.591 53.645 52.037 0.027 0.000 0.644 152 A CB -0.409 18.615 19.000 0.040 0.000 0.805 152 A HN 0.148 nan 8.150 nan 0.000 0.449 153 S N -0.322 115.388 115.700 0.018 0.000 2.399 153 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 153 S C 1.642 176.240 174.600 -0.002 0.000 1.022 153 S CA 1.446 59.646 58.200 -0.000 0.000 0.983 153 S CB -0.429 62.779 63.200 0.013 0.000 0.803 153 S HN 0.844 nan 8.310 nan 0.000 0.480 154 I N -1.092 119.480 120.570 0.004 0.000 4.018 154 I HA 0.308 4.478 4.170 -0.000 0.000 0.337 154 I C 1.862 177.976 176.117 -0.005 0.000 1.327 154 I CA 0.168 61.468 61.300 0.000 0.000 1.100 154 I CB -0.037 37.965 38.000 0.004 0.000 1.025 154 I HN 0.032 nan 8.210 nan 0.000 0.396 155 E N 3.265 123.460 120.200 -0.008 0.000 2.153 155 E HA -0.298 4.051 4.350 -0.000 0.000 0.194 155 E C 1.739 178.324 176.600 -0.025 0.000 0.988 155 E CA 2.162 58.553 56.400 -0.015 0.000 0.811 155 E CB 0.021 29.710 29.700 -0.018 0.000 0.746 155 E HN 0.880 nan 8.360 nan 0.000 0.466 156 E N 0.670 120.852 120.200 -0.030 0.000 2.033 156 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 156 E C 1.585 178.171 176.600 -0.023 0.000 1.011 156 E CA 2.417 58.795 56.400 -0.036 0.000 0.815 156 E CB -0.517 29.165 29.700 -0.030 0.000 0.755 156 E HN 0.196 nan 8.360 nan 0.000 0.451 157 L N 0.144 121.360 121.223 -0.012 0.000 2.539 157 L HA 0.424 4.764 4.340 -0.000 0.000 0.251 157 L C 1.697 178.565 176.870 -0.004 0.000 1.382 157 L CA -0.183 54.654 54.840 -0.006 0.000 1.448 157 L CB -0.207 41.852 42.059 0.001 0.000 1.824 157 L HN 0.304 nan 8.230 nan 0.000 0.544 158 E N 0.957 121.156 120.200 -0.001 0.000 1.999 158 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 158 E C 0.603 177.203 176.600 0.000 0.000 0.995 158 E CA 1.273 57.673 56.400 -0.000 0.000 0.825 158 E CB -0.710 28.991 29.700 0.001 0.000 0.777 158 E HN 1.048 nan 8.360 nan 0.000 0.459 159 D N 0.274 120.675 120.400 0.001 0.000 2.232 159 D HA 0.544 5.184 4.640 -0.000 0.000 0.242 159 D C -0.236 176.065 176.300 0.002 0.000 1.093 159 D CA 0.353 54.354 54.000 0.002 0.000 0.845 159 D CB 0.254 41.055 40.800 0.002 0.000 1.124 159 D HN 0.648 nan 8.370 nan 0.000 0.467 160 N N -0.464 118.237 118.700 0.001 0.000 3.049 160 N HA 0.655 5.395 4.740 -0.000 0.000 0.244 160 N C -0.927 174.583 175.510 -0.001 0.000 1.203 160 N CA -0.054 52.996 53.050 0.000 0.000 0.945 160 N CB 1.900 40.386 38.487 -0.002 0.000 1.616 160 N HN 0.730 nan 8.380 nan 0.000 0.505 161 S N 0.415 116.113 115.700 -0.002 0.000 2.548 161 S HA 0.267 4.737 4.470 -0.000 0.000 0.168 161 S C -1.883 172.713 174.600 -0.007 0.000 1.068 161 S CA -0.265 57.933 58.200 -0.005 0.000 1.129 161 S CB 0.133 63.332 63.200 -0.002 0.000 1.435 161 S HN 0.627 nan 8.310 nan 0.000 0.410 162 E N 2.536 122.730 120.200 -0.011 0.000 2.044 162 E HA 0.223 4.572 4.350 -0.000 0.000 0.282 162 E C 0.304 176.893 176.600 -0.018 0.000 1.031 162 E CA -0.135 56.261 56.400 -0.008 0.000 0.824 162 E CB 0.950 30.648 29.700 -0.003 0.000 1.076 162 E HN 0.541 nan 8.360 nan 0.000 0.395 163 D N 2.454 122.846 120.400 -0.013 0.000 2.120 163 D HA -0.155 4.485 4.640 -0.000 0.000 0.216 163 D C 0.176 176.462 176.300 -0.023 0.000 0.999 163 D CA 1.084 55.070 54.000 -0.022 0.000 0.903 163 D CB -0.195 40.596 40.800 -0.015 0.000 1.104 163 D HN 0.452 nan 8.370 nan 0.000 0.466 164 Q N 0.241 120.041 119.800 0.001 0.000 2.398 164 Q HA 0.160 4.500 4.340 -0.000 0.000 0.329 164 Q C -0.452 175.558 176.000 0.017 0.000 1.079 164 Q CA 0.366 56.181 55.803 0.020 0.000 1.041 164 Q CB 0.068 28.843 28.738 0.061 0.000 1.084 164 Q HN 0.316 nan 8.270 nan 0.000 0.386 165 I N -1.538 119.038 120.570 0.009 0.000 3.191 165 I HA 0.427 4.597 4.170 -0.000 0.000 0.313 165 I C -0.820 175.322 176.117 0.042 0.000 1.193 165 I CA -1.155 60.145 61.300 -0.001 0.000 0.968 165 I CB 1.486 39.447 38.000 -0.065 0.000 1.262 165 I HN 0.116 nan 8.210 nan 0.000 0.456 166 V N 3.149 123.081 119.914 0.030 0.000 2.284 166 V HA 0.267 4.387 4.120 -0.000 0.000 0.260 166 V C -0.621 175.486 176.094 0.021 0.000 1.084 166 V CA -0.059 62.271 62.300 0.049 0.000 0.894 166 V CB -0.286 31.560 31.823 0.038 0.000 1.119 166 V HN 0.601 nan 8.190 nan 0.000 0.484 167 F N 6.521 126.420 119.950 -0.086 0.000 2.375 167 F HA 0.585 5.112 4.527 0.000 0.000 0.362 167 F C -0.126 175.635 175.800 -0.065 0.000 1.129 167 F CA -0.589 57.349 58.000 -0.104 0.000 1.154 167 F CB 0.959 39.889 39.000 -0.117 0.000 1.205 167 F HN 0.221 nan 8.300 nan 0.000 0.513 168 V N 6.596 126.127 119.914 -0.639 0.000 2.328 168 V HA 0.192 4.311 4.120 -0.000 0.000 0.278 168 V C -0.002 175.675 176.094 -0.694 0.000 1.021 168 V CA -0.847 61.097 62.300 -0.594 0.000 0.838 168 V CB 1.172 32.764 31.823 -0.386 0.000 0.999 168 V HN 0.732 nan 8.190 nan 0.000 0.447 169 E N 4.373 124.150 120.200 -0.706 0.000 1.996 169 E HA 0.254 4.604 4.350 -0.000 0.000 0.280 169 E C 0.252 176.771 176.600 -0.135 0.000 1.092 169 E CA -0.415 55.788 56.400 -0.329 0.000 0.862 169 E CB 0.724 30.353 29.700 -0.118 0.000 1.066 169 E HN 0.836 nan 8.360 nan 0.000 0.396 170 T N 1.583 116.078 114.554 -0.099 0.000 2.874 170 T HA 0.467 4.817 4.350 -0.000 0.000 0.281 170 T C -0.241 174.426 174.700 -0.056 0.000 0.994 170 T CA -0.926 61.137 62.100 -0.062 0.000 1.015 170 T CB 1.288 70.129 68.868 -0.046 0.000 1.028 170 T HN 0.298 nan 8.240 nan 0.000 0.523 171 L N 1.619 122.820 121.223 -0.036 0.000 2.406 171 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 171 L C -1.190 175.665 176.870 -0.024 0.000 0.980 171 L CA -0.819 54.001 54.840 -0.033 0.000 0.831 171 L CB 1.639 43.688 42.059 -0.017 0.000 1.253 171 L HN 0.821 nan 8.230 nan 0.000 0.406 172 L N 5.128 126.333 121.223 -0.030 0.000 2.276 172 L HA 0.540 4.880 4.340 -0.000 0.000 0.286 172 L C -0.692 176.168 176.870 -0.016 0.000 1.024 172 L CA -0.384 54.444 54.840 -0.021 0.000 0.826 172 L CB 0.674 42.717 42.059 -0.026 0.000 1.211 172 L HN 0.660 nan 8.230 nan 0.000 0.422 173 K N 4.402 124.797 120.400 -0.008 0.000 2.559 173 K HA 0.427 4.747 4.320 -0.000 0.000 0.249 173 K C -1.457 175.142 176.600 -0.001 0.000 0.958 173 K CA -0.609 55.675 56.287 -0.005 0.000 0.901 173 K CB 1.542 34.040 32.500 -0.003 0.000 1.124 173 K HN 0.378 nan 8.250 nan 0.000 0.437 174 V N 4.295 124.208 119.914 -0.002 0.000 2.368 174 V HA 0.152 4.272 4.120 -0.000 0.000 0.266 174 V C 0.591 176.686 176.094 0.002 0.000 1.045 174 V CA -0.539 61.761 62.300 0.001 0.000 0.899 174 V CB 0.837 32.660 31.823 0.000 0.000 1.006 174 V HN 0.806 nan 8.190 nan 0.000 0.470 180 P HA 0.115 nan 4.420 nan 0.000 0.265 180 P C -0.620 176.670 177.300 -0.018 0.000 1.222 180 P CA 0.302 63.398 63.100 -0.008 0.000 0.767 180 P CB -0.079 31.620 31.700 -0.002 0.000 0.801 181 L N 2.847 124.054 121.223 -0.027 0.000 2.328 181 L HA 0.247 4.587 4.340 -0.000 0.000 0.280 181 L C 1.251 178.077 176.870 -0.073 0.000 1.111 181 L CA -0.486 54.328 54.840 -0.044 0.000 0.909 181 L CB 0.158 42.195 42.059 -0.037 0.000 1.277 181 L HN 0.315 nan 8.230 nan 0.000 0.433 182 T N 1.316 115.810 114.554 -0.099 0.000 2.898 182 T HA 0.315 4.665 4.350 -0.000 0.000 0.301 182 T C 0.326 174.847 174.700 -0.298 0.000 1.049 182 T CA 0.045 62.047 62.100 -0.163 0.000 1.095 182 T CB 0.724 69.505 68.868 -0.144 0.000 0.976 182 T HN 0.597 nan 8.240 nan 0.000 0.539 183 S N 1.610 117.126 115.700 -0.307 0.000 2.634 183 S HA 0.638 5.108 4.470 -0.000 0.000 0.296 183 S C -1.689 172.728 174.600 -0.305 0.000 1.104 183 S CA -0.574 57.435 58.200 -0.319 0.000 0.920 183 S CB 1.152 64.276 63.200 -0.126 0.000 1.111 183 S HN 0.710 nan 8.310 nan 0.000 0.493 184 Y N 1.134 121.506 120.300 0.121 0.000 2.338 184 Y HA 0.574 5.124 4.550 -0.000 0.000 0.333 184 Y C -0.194 175.795 175.900 0.148 0.000 0.968 184 Y CA -0.693 57.550 58.100 0.238 0.000 1.123 184 Y CB 1.568 40.302 38.460 0.456 0.000 1.165 184 Y HN 0.393 nan 8.280 nan 0.000 0.452 185 M N 6.579 126.281 119.600 0.170 0.000 2.464 185 M HA 0.683 5.163 4.480 -0.000 0.000 0.308 185 M C -1.625 174.673 176.300 -0.003 0.000 1.127 185 M CA -0.894 54.424 55.300 0.030 0.000 0.913 185 M CB 1.980 34.502 32.600 -0.130 0.000 1.689 185 M HN 0.829 nan 8.290 nan 0.000 0.445 186 M N 4.017 123.609 119.600 -0.013 0.000 2.238 186 M HA 0.431 4.911 4.480 -0.000 0.000 0.278 186 M C -1.750 174.490 176.300 -0.100 0.000 1.040 186 M CA -0.652 54.623 55.300 -0.042 0.000 0.969 186 M CB 2.141 34.744 32.600 0.004 0.000 1.694 186 M HN 0.705 nan 8.290 nan 0.000 0.472 187 M N 4.376 123.896 119.600 -0.133 0.000 2.162 187 M HA 0.480 4.960 4.480 -0.000 0.000 0.356 187 M C -1.357 174.899 176.300 -0.074 0.000 1.303 187 M CA -0.194 55.049 55.300 -0.096 0.000 1.116 187 M CB 0.662 33.224 32.600 -0.062 0.000 1.632 187 M HN 0.840 nan 8.290 nan 0.000 0.469 188 I N 7.915 128.440 120.570 -0.075 0.000 2.503 188 I HA 0.310 4.480 4.170 -0.000 0.000 0.277 188 I C -2.116 173.944 176.117 -0.094 0.000 1.078 188 I CA -1.790 59.463 61.300 -0.079 0.000 1.184 188 I CB 0.705 38.658 38.000 -0.078 0.000 1.353 188 I HN 0.395 nan 8.210 nan 0.000 0.490 189 P HA 0.178 nan 4.420 nan 0.000 0.275 189 P C -0.239 176.990 177.300 -0.118 0.000 1.227 189 P CA -0.291 62.733 63.100 -0.126 0.000 0.781 189 P CB 1.287 32.956 31.700 -0.052 0.000 0.906 190 K N 2.767 122.996 120.400 -0.285 0.000 2.244 190 K HA 0.100 4.420 4.320 -0.000 0.000 0.242 190 K C -1.718 174.952 176.600 0.117 0.000 1.082 190 K CA -1.065 55.110 56.287 -0.187 0.000 0.841 190 K CB -0.836 31.424 32.500 -0.400 0.000 1.129 190 K HN 0.454 nan 8.250 nan 0.000 0.516 191 P HA -0.101 nan 4.420 nan 0.000 0.257 191 P C 0.181 177.614 177.300 0.222 0.000 1.189 191 P CA 0.931 64.138 63.100 0.178 0.000 0.780 191 P CB -0.137 31.635 31.700 0.119 0.000 0.772 192 G N 2.896 111.764 108.800 0.113 0.000 2.179 192 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 192 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 192 G C 0.461 175.311 174.900 -0.083 0.000 1.010 192 G CA 0.187 45.290 45.100 0.005 0.000 0.736 192 G HN 0.502 nan 8.290 nan 0.000 0.513 193 Y N -1.299 118.956 120.300 -0.075 0.000 2.389 193 Y HA 0.270 4.820 4.550 -0.000 0.000 0.292 193 Y C 2.651 178.449 175.900 -0.170 0.000 1.117 193 Y CA 0.850 58.876 58.100 -0.123 0.000 1.195 193 Y CB -0.177 38.195 38.460 -0.147 0.000 1.076 193 Y HN 0.311 nan 8.280 nan 0.000 0.548 194 L N -0.370 120.838 121.223 -0.025 0.000 2.079 194 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 194 L C 2.052 178.746 176.870 -0.294 0.000 1.081 194 L CA 1.410 56.117 54.840 -0.222 0.000 0.752 194 L CB -0.776 41.211 42.059 -0.120 0.000 0.896 194 L HN 0.041 nan 8.230 nan 0.000 0.433 195 V N -0.178 119.697 119.914 -0.065 0.000 2.295 195 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 195 V C 2.638 178.734 176.094 0.005 0.000 1.049 195 V CA 2.188 64.510 62.300 0.037 0.000 1.024 195 V CB -0.649 31.195 31.823 0.036 0.000 0.648 195 V HN 0.525 nan 8.190 nan 0.000 0.447 196 K N -0.416 119.952 120.400 -0.055 0.000 2.211 196 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 196 K C 1.994 178.653 176.600 0.099 0.000 1.047 196 K CA 1.404 57.682 56.287 -0.014 0.000 0.935 196 K CB -0.167 32.244 32.500 -0.148 0.000 0.728 196 K HN 0.449 nan 8.250 nan 0.000 0.452 197 I N -0.108 120.434 120.570 -0.047 0.000 2.162 197 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 197 I C 1.803 177.944 176.117 0.040 0.000 1.076 197 I CA 1.293 62.588 61.300 -0.008 0.000 1.353 197 I CB -0.280 37.534 38.000 -0.309 0.000 1.063 197 I HN 0.121 nan 8.210 nan 0.000 0.408 198 F N 0.883 120.900 119.950 0.113 0.000 2.269 198 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 198 F C 2.611 178.450 175.800 0.065 0.000 1.082 198 F CA 0.443 58.488 58.000 0.075 0.000 1.360 198 F CB -0.273 38.757 39.000 0.050 0.000 1.041 198 F HN 0.086 nan 8.300 nan 0.000 0.512 199 E N 0.498 120.832 120.200 0.222 0.000 2.031 199 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 199 E C 2.149 178.811 176.600 0.104 0.000 0.994 199 E CA 1.027 57.511 56.400 0.140 0.000 0.800 199 E CB -0.483 29.278 29.700 0.103 0.000 0.752 199 E HN 0.199 nan 8.360 nan 0.000 0.447 200 R N 1.165 121.724 120.500 0.100 0.000 2.159 200 R HA -0.081 4.258 4.340 -0.000 0.000 0.237 200 R C 1.806 178.120 176.300 0.022 0.000 1.131 200 R CA 1.182 57.280 56.100 -0.002 0.000 0.982 200 R CB -0.402 29.794 30.300 -0.174 0.000 0.868 200 R HN 0.230 nan 8.270 nan 0.000 0.453 201 M N -1.376 118.283 119.600 0.099 0.000 3.179 201 M HA 0.445 4.925 4.480 -0.000 0.000 0.267 201 M C -0.004 176.358 176.300 0.103 0.000 1.212 201 M CA -0.261 55.105 55.300 0.111 0.000 1.105 201 M CB 1.212 33.900 32.600 0.146 0.000 1.211 201 M HN -0.009 nan 8.290 nan 0.000 0.541 202 G N 0.795 109.640 108.800 0.075 0.000 2.569 202 G HA2 0.867 4.826 3.960 -0.000 0.000 0.300 202 G HA3 0.867 4.826 3.960 -0.000 0.000 0.300 202 G C -1.127 173.795 174.900 0.037 0.000 1.269 202 G CA -0.834 44.301 45.100 0.059 0.000 0.959 202 G HN 0.431 nan 8.290 nan 0.000 0.478 203 I N 0.000 120.587 120.570 0.028 0.000 2.984 203 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 203 I CA 0.000 61.311 61.300 0.018 0.000 1.566 203 I CB 0.000 38.010 38.000 0.017 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494