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 1d9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEDXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKETXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.106 174.090 0.026 0.000 1.270 1 c CA 0.000 56.351 56.329 0.036 0.000 1.963 1 c CB 0.000 42.468 42.510 -0.069 0.000 2.134 2 G N 1.754 110.569 108.800 0.026 0.000 2.212 2 G HA2 -0.216 3.688 3.960 -0.095 0.000 0.267 2 G HA3 -0.216 3.688 3.960 -0.095 0.000 0.267 2 G C -0.317 174.747 174.900 0.273 0.000 1.002 2 G CA 0.911 46.051 45.100 0.067 0.000 0.729 2 G HN 1.435 nan 8.290 nan 0.000 0.517 3 L N 0.331 121.676 121.223 0.203 0.000 2.324 3 L HA 0.458 4.742 4.340 -0.095 0.000 0.274 3 L C 0.842 177.634 176.870 -0.130 0.000 1.012 3 L CA -0.926 53.972 54.840 0.097 0.000 0.859 3 L CB 1.279 43.369 42.059 0.052 0.000 1.224 3 L HN 0.054 nan 8.230 nan 0.000 0.429 4 R N 3.948 124.473 120.500 0.043 0.000 2.421 4 R HA 0.093 4.376 4.340 -0.095 0.000 0.305 4 R C -1.382 174.856 176.300 -0.103 0.000 1.039 4 R CA -1.430 54.635 56.100 -0.059 0.000 1.003 4 R CB 0.548 30.903 30.300 0.092 0.000 0.959 4 R HN 0.326 nan 8.270 nan 0.000 0.427 5 P HA -0.168 nan 4.420 nan 0.000 0.219 5 P C 0.547 177.731 177.300 -0.193 0.000 1.146 5 P CA 0.961 63.943 63.100 -0.196 0.000 0.808 5 P CB 0.266 31.844 31.700 -0.203 0.000 0.779 6 L N -3.390 117.699 121.223 -0.225 0.000 2.628 6 L HA 0.289 4.572 4.340 -0.095 0.000 0.229 6 L C 1.107 177.506 176.870 -0.784 0.000 1.137 6 L CA 0.641 55.191 54.840 -0.484 0.000 0.909 6 L CB -0.706 40.989 42.059 -0.605 0.000 1.137 6 L HN -0.157 nan 8.230 nan 0.000 0.470 7 F N -1.784 118.114 119.950 -0.087 0.000 1.963 7 F HA 0.167 4.635 4.527 -0.098 0.000 0.218 7 F C 2.029 177.823 175.800 -0.010 0.000 1.249 7 F CA -0.366 57.613 58.000 -0.035 0.000 1.294 7 F CB -0.297 38.698 39.000 -0.008 0.000 1.877 7 F HN -0.282 nan 8.300 nan 0.000 0.210 8 E N 1.131 121.494 120.200 0.271 0.000 2.095 8 E HA -0.286 4.007 4.350 -0.095 0.000 0.212 8 E C 1.839 178.480 176.600 0.069 0.000 1.044 8 E CA 2.211 58.703 56.400 0.153 0.000 0.857 8 E CB -0.263 29.531 29.700 0.157 0.000 0.764 8 E HN 0.068 nan 8.360 nan 0.000 0.462 9 K N 0.658 121.075 120.400 0.030 0.000 2.000 9 K HA -0.165 4.099 4.320 -0.095 0.000 0.218 9 K C 1.735 178.323 176.600 -0.020 0.000 1.053 9 K CA 1.824 58.102 56.287 -0.014 0.000 0.946 9 K CB -0.173 32.292 32.500 -0.058 0.000 0.723 9 K HN 0.014 nan 8.250 nan 0.000 0.446 10 K N -0.013 120.359 120.400 -0.046 0.000 2.525 10 K HA 0.066 4.329 4.320 -0.095 0.000 0.192 10 K C 0.308 176.893 176.600 -0.025 0.000 1.029 10 K CA 0.625 56.877 56.287 -0.057 0.000 1.029 10 K CB 0.243 32.675 32.500 -0.114 0.000 0.814 10 K HN 0.193 nan 8.250 nan 0.000 0.503 11 S N 0.483 116.190 115.700 0.011 0.000 3.695 11 S HA -0.123 4.290 4.470 -0.095 0.000 0.310 11 S C -0.199 174.429 174.600 0.047 0.000 1.166 11 S CA 0.103 58.322 58.200 0.032 0.000 0.882 11 S CB -1.462 61.746 63.200 0.014 0.000 0.949 11 S HN 0.259 nan 8.310 nan 0.000 0.540 12 L N 1.349 122.617 121.223 0.075 0.000 2.331 12 L HA 0.648 4.932 4.340 -0.095 0.000 0.275 12 L C 0.827 177.891 176.870 0.324 0.000 1.022 12 L CA -0.843 54.076 54.840 0.131 0.000 0.812 12 L CB 1.274 43.323 42.059 -0.018 0.000 1.257 12 L HN 0.303 nan 8.230 nan 0.000 0.435 13 E N 0.499 120.875 120.200 0.292 0.000 2.568 13 E HA 0.375 4.669 4.350 -0.095 0.000 0.242 13 E C -1.272 175.454 176.600 0.210 0.000 0.945 13 E CA -0.813 55.720 56.400 0.221 0.000 0.918 13 E CB 1.340 31.108 29.700 0.113 0.000 1.386 13 E HN 0.458 nan 8.360 nan 0.000 0.426 17 V N 4.599 124.548 119.914 0.057 0.000 2.350 17 V HA 0.405 4.469 4.120 -0.095 0.000 0.276 17 V C 0.585 176.714 176.094 0.058 0.000 1.028 17 V CA -0.355 61.977 62.300 0.054 0.000 0.860 17 V CB 0.946 32.801 31.823 0.053 0.000 0.990 17 V HN 0.854 nan 8.190 nan 0.000 0.453 18 E N 2.364 122.592 120.200 0.048 0.000 2.340 18 E HA -0.163 4.131 4.350 -0.095 0.000 0.240 18 E C 0.419 177.052 176.600 0.055 0.000 1.154 18 E CA 0.946 57.375 56.400 0.048 0.000 0.717 18 E CB -0.763 28.970 29.700 0.054 0.000 1.250 18 E HN 1.017 nan 8.360 nan 0.000 0.386 19 G N -0.556 108.269 108.800 0.042 0.000 2.932 19 G HA2 0.709 4.612 3.960 -0.095 0.000 0.283 19 G HA3 0.709 4.612 3.960 -0.095 0.000 0.283 19 G C -0.350 174.560 174.900 0.018 0.000 1.336 19 G CA -0.006 45.114 45.100 0.033 0.000 1.056 19 G HN 0.111 nan 8.290 nan 0.000 0.522 20 S N -0.699 115.004 115.700 0.005 0.000 2.621 20 S HA 0.495 4.908 4.470 -0.095 0.000 0.302 20 S C -1.169 173.423 174.600 -0.012 0.000 1.093 20 S CA -0.720 57.480 58.200 -0.000 0.000 1.017 20 S CB 1.893 65.093 63.200 -0.001 0.000 1.077 20 S HN 0.464 nan 8.310 nan 0.000 0.517 21 D N 1.735 122.134 120.400 -0.001 0.000 2.417 21 D HA 0.468 5.052 4.640 -0.095 0.000 0.250 21 D C 0.226 176.540 176.300 0.024 0.000 1.166 21 D CA 0.373 54.377 54.000 0.007 0.000 0.881 21 D CB 0.642 41.457 40.800 0.025 0.000 1.164 21 D HN 0.710 nan 8.370 nan 0.000 0.467 22 A N 3.454 126.297 122.820 0.038 0.000 2.386 22 A HA 0.203 4.466 4.320 -0.095 0.000 0.248 22 A C 0.462 178.113 177.584 0.112 0.000 1.082 22 A CA -0.391 51.664 52.037 0.030 0.000 0.789 22 A CB 0.337 19.328 19.000 -0.014 0.000 1.025 22 A HN 0.577 nan 8.150 nan 0.000 0.490 23 E N 0.774 120.982 120.200 0.012 0.000 2.349 23 E HA 0.276 4.570 4.350 -0.095 0.000 0.265 23 E C -0.409 176.144 176.600 -0.079 0.000 1.064 23 E CA -0.320 56.094 56.400 0.023 0.000 0.886 23 E CB 0.761 30.519 29.700 0.097 0.000 1.036 23 E HN 0.540 nan 8.360 nan 0.000 0.413 24 I N 1.241 121.716 120.570 -0.159 0.000 2.710 24 I HA -0.039 4.074 4.170 -0.095 0.000 0.286 24 I C 1.380 177.492 176.117 -0.009 0.000 1.181 24 I CA 0.664 61.816 61.300 -0.245 0.000 1.430 24 I CB -0.136 37.757 38.000 -0.179 0.000 1.367 24 I HN 0.897 nan 8.210 nan 0.000 0.577 25 G N 5.230 114.045 108.800 0.025 0.000 2.203 25 G HA2 -0.314 3.589 3.960 -0.095 0.000 0.263 25 G HA3 -0.314 3.589 3.960 -0.095 0.000 0.263 25 G C 0.753 175.690 174.900 0.063 0.000 1.012 25 G CA 0.583 45.712 45.100 0.048 0.000 0.749 25 G HN 0.760 nan 8.290 nan 0.000 0.512 26 M N -0.288 119.264 119.600 -0.080 0.000 2.506 26 M HA 0.309 4.732 4.480 -0.095 0.000 0.260 26 M C 1.214 177.082 176.300 -0.721 0.000 1.104 26 M CA 1.599 56.676 55.300 -0.372 0.000 1.112 26 M CB 0.409 32.799 32.600 -0.351 0.000 1.401 26 M HN 0.358 nan 8.290 nan 0.000 0.473 27 S N 0.933 116.191 115.700 -0.736 0.000 2.486 27 S HA 0.331 4.744 4.470 -0.095 0.000 0.144 27 S C -2.112 171.884 174.600 -1.007 0.000 1.542 27 S CA -1.026 56.436 58.200 -1.230 0.000 1.262 27 S CB 0.596 63.304 63.200 -0.819 0.000 1.462 27 S HN 0.217 nan 8.310 nan 0.000 0.381 28 P HA 0.050 nan 4.420 nan 0.000 0.239 28 P C 0.581 177.799 177.300 -0.136 0.000 1.184 28 P CA 0.357 63.255 63.100 -0.337 0.000 0.760 28 P CB -0.391 31.201 31.700 -0.181 0.000 0.884 29 W N -1.262 120.020 121.300 -0.030 0.000 3.127 29 W HA 0.458 5.066 4.660 -0.086 0.000 0.344 29 W C 0.481 177.015 176.519 0.025 0.000 1.151 29 W CA -0.606 56.728 57.345 -0.017 0.000 1.765 29 W CB -1.150 28.291 29.460 -0.031 0.000 1.085 29 W HN -0.200 nan 8.180 nan 0.000 0.596 30 Q N 2.481 122.305 119.800 0.040 0.000 2.297 30 Q HA 0.341 4.625 4.340 -0.095 0.000 0.267 30 Q C -0.648 175.481 176.000 0.215 0.000 1.006 30 Q CA 0.116 55.970 55.803 0.085 0.000 0.896 30 Q CB 1.011 29.649 28.738 -0.165 0.000 1.186 30 Q HN 0.128 nan 8.270 nan 0.000 0.392 31 V N 5.077 125.163 119.914 0.287 0.000 2.815 31 V HA 0.475 4.538 4.120 -0.095 0.000 0.314 31 V C -0.182 176.185 176.094 0.455 0.000 1.064 31 V CA -0.979 61.515 62.300 0.324 0.000 0.952 31 V CB 1.850 33.818 31.823 0.242 0.000 1.020 31 V HN 0.939 nan 8.190 nan 0.000 0.439 32 M N 3.620 123.424 119.600 0.339 0.000 2.238 32 M HA 0.538 4.962 4.480 -0.095 0.000 0.350 32 M C -1.366 175.045 176.300 0.185 0.000 1.138 32 M CA -0.472 54.963 55.300 0.223 0.000 1.040 32 M CB 1.120 33.617 32.600 -0.171 0.000 1.639 32 M HN 0.581 nan 8.290 nan 0.000 0.451 33 L N 5.774 127.116 121.223 0.199 0.000 2.264 33 L HA 0.452 4.735 4.340 -0.095 0.000 0.287 33 L C -1.652 175.338 176.870 0.200 0.000 1.039 33 L CA -0.349 54.592 54.840 0.168 0.000 0.829 33 L CB 0.649 42.786 42.059 0.130 0.000 1.211 33 L HN 0.706 nan 8.230 nan 0.000 0.427 34 F N 4.793 124.744 119.950 0.002 0.000 2.467 34 F HA 0.476 4.956 4.527 -0.078 0.000 0.336 34 F C 0.526 176.316 175.800 -0.017 0.000 1.123 34 F CA -0.540 57.448 58.000 -0.021 0.000 0.964 34 F CB 1.233 40.207 39.000 -0.044 0.000 1.136 34 F HN 0.418 nan 8.300 nan 0.000 0.447 35 R N 1.610 121.902 120.500 -0.348 0.000 2.745 35 R HA 0.239 4.523 4.340 -0.095 0.000 0.251 35 R C -0.265 175.819 176.300 -0.360 0.000 1.257 35 R CA -0.337 55.580 56.100 -0.306 0.000 1.102 35 R CB 0.772 30.887 30.300 -0.309 0.000 1.151 35 R HN 0.626 nan 8.270 nan 0.000 0.571 36 S N 1.833 117.470 115.700 -0.105 0.000 2.429 36 S HA 0.175 4.589 4.470 -0.095 0.000 0.292 36 S C -1.985 172.558 174.600 -0.096 0.000 1.183 36 S CA -1.542 56.602 58.200 -0.093 0.000 1.088 36 S CB 0.215 63.382 63.200 -0.055 0.000 1.018 36 S HN 0.277 nan 8.310 nan 0.000 0.511 37 P HA 0.065 nan 4.420 nan 0.000 0.267 37 P C -0.731 176.425 177.300 -0.240 0.000 1.200 37 P CA -0.040 62.979 63.100 -0.135 0.000 0.772 37 P CB 0.273 31.904 31.700 -0.115 0.000 0.855 38 Q N 1.775 121.436 119.800 -0.232 0.000 2.402 38 Q HA 0.159 4.442 4.340 -0.095 0.000 0.238 38 Q C 0.147 175.772 176.000 -0.624 0.000 1.126 38 Q CA 0.063 55.607 55.803 -0.432 0.000 0.904 38 Q CB 0.165 28.895 28.738 -0.013 0.000 1.357 38 Q HN 0.475 nan 8.270 nan 0.000 0.491 39 E N 2.030 121.608 120.200 -1.037 0.000 2.412 39 E HA 0.359 4.652 4.350 -0.095 0.000 0.279 39 E C -1.261 174.974 176.600 -0.609 0.000 0.984 39 E CA -0.992 55.044 56.400 -0.606 0.000 0.788 39 E CB 1.100 30.631 29.700 -0.283 0.000 1.277 39 E HN 0.352 nan 8.360 nan 0.000 0.455 40 L N 3.000 124.133 121.223 -0.149 0.000 2.313 40 L HA 0.176 4.459 4.340 -0.095 0.000 0.282 40 L C 0.112 176.988 176.870 0.010 0.000 1.092 40 L CA -0.567 54.302 54.840 0.048 0.000 0.831 40 L CB 0.472 42.603 42.059 0.121 0.000 1.159 40 L HN 0.777 nan 8.230 nan 0.000 0.442 41 L N 4.573 125.811 121.223 0.025 0.000 2.200 41 L HA 0.421 4.704 4.340 -0.095 0.000 0.200 41 L C 0.488 177.399 176.870 0.068 0.000 1.072 41 L CA 0.352 55.207 54.840 0.025 0.000 0.787 41 L CB -0.528 41.526 42.059 -0.009 0.000 0.957 41 L HN 0.603 nan 8.230 nan 0.000 0.459 42 c N -1.121 117.539 118.600 0.099 0.000 3.316 42 c HA 0.821 5.334 4.570 -0.095 0.000 0.360 42 c C 0.624 174.827 174.090 0.188 0.000 1.560 42 c CA -0.592 55.807 56.329 0.116 0.000 1.229 42 c CB 1.013 43.551 42.510 0.046 0.000 1.823 42 c HN 0.598 nan 8.230 nan 0.000 0.440 43 G N -0.280 108.633 108.800 0.188 0.000 2.511 43 G HA2 0.864 4.767 3.960 -0.095 0.000 0.316 43 G HA3 0.864 4.767 3.960 -0.095 0.000 0.316 43 G C -0.770 174.246 174.900 0.193 0.000 1.210 43 G CA 0.355 45.596 45.100 0.235 0.000 0.969 43 G HN 1.670 nan 8.290 nan 0.000 0.492 44 A N -0.922 122.028 122.820 0.215 0.000 2.515 44 A HA 0.788 5.052 4.320 -0.095 0.000 0.292 44 A C -0.395 177.327 177.584 0.230 0.000 1.065 44 A CA 0.111 52.270 52.037 0.203 0.000 0.641 44 A CB 0.768 19.881 19.000 0.189 0.000 1.306 44 A HN 1.992 nan 8.150 nan 0.000 0.441 45 S N -0.267 115.567 115.700 0.224 0.000 2.599 45 S HA 0.794 5.207 4.470 -0.095 0.000 0.294 45 S C -1.019 173.716 174.600 0.225 0.000 1.094 45 S CA -0.727 57.620 58.200 0.246 0.000 0.931 45 S CB 1.736 65.061 63.200 0.209 0.000 1.093 45 S HN 1.164 nan 8.310 nan 0.000 0.488 46 L N 3.282 124.645 121.223 0.233 0.000 2.283 46 L HA 0.437 4.721 4.340 -0.095 0.000 0.281 46 L C 0.668 177.626 176.870 0.147 0.000 1.033 46 L CA -0.692 54.272 54.840 0.206 0.000 0.848 46 L CB 0.799 42.975 42.059 0.196 0.000 1.226 46 L HN 0.972 nan 8.230 nan 0.000 0.429 47 I N 0.196 120.862 120.570 0.161 0.000 2.867 47 I HA 0.120 4.233 4.170 -0.095 0.000 0.265 47 I C 0.918 177.118 176.117 0.139 0.000 1.162 47 I CA 0.320 61.685 61.300 0.109 0.000 1.471 47 I CB 0.654 38.718 38.000 0.107 0.000 1.123 47 I HN 0.484 nan 8.210 nan 0.000 0.440 48 S N 0.931 116.778 115.700 0.245 0.000 2.998 48 S HA 0.269 4.682 4.470 -0.095 0.000 0.323 48 S C 0.028 174.876 174.600 0.413 0.000 1.141 48 S CA 0.114 58.501 58.200 0.311 0.000 0.873 48 S CB 1.320 64.749 63.200 0.381 0.000 1.315 48 S HN 0.499 nan 8.310 nan 0.000 0.637 49 D N -0.182 120.410 120.400 0.319 0.000 2.389 49 D HA 0.177 4.761 4.640 -0.095 0.000 0.206 49 D C 1.266 177.611 176.300 0.075 0.000 1.055 49 D CA 0.065 54.171 54.000 0.177 0.000 0.856 49 D CB 0.094 40.774 40.800 -0.200 0.000 0.957 49 D HN 0.156 nan 8.370 nan 0.000 0.509 50 R N -0.837 119.702 120.500 0.065 0.000 2.373 50 R HA 0.193 4.476 4.340 -0.095 0.000 0.221 50 R C -0.587 175.480 176.300 -0.389 0.000 0.893 50 R CA 0.023 56.023 56.100 -0.168 0.000 1.049 50 R CB 0.472 30.610 30.300 -0.271 0.000 1.119 50 R HN 0.109 nan 8.270 nan 0.000 0.535 51 W N -0.070 121.279 121.300 0.081 0.000 2.702 51 W HA 0.501 5.105 4.660 -0.094 0.000 0.331 51 W C -0.546 176.032 176.519 0.098 0.000 1.049 51 W CA -0.698 56.691 57.345 0.074 0.000 1.230 51 W CB 1.714 31.197 29.460 0.039 0.000 1.408 51 W HN -0.431 nan 8.180 nan 0.000 0.492 52 V N 4.140 124.273 119.914 0.365 0.000 2.680 52 V HA 0.476 4.539 4.120 -0.095 0.000 0.309 52 V C -1.096 175.168 176.094 0.282 0.000 1.052 52 V CA -1.092 61.372 62.300 0.273 0.000 0.908 52 V CB 1.839 33.784 31.823 0.204 0.000 1.001 52 V HN 0.331 nan 8.190 nan 0.000 0.431 53 L N 3.963 125.326 121.223 0.232 0.000 2.313 53 L HA 0.828 5.111 4.340 -0.095 0.000 0.283 53 L C -0.065 176.922 176.870 0.194 0.000 1.013 53 L CA 0.876 55.848 54.840 0.220 0.000 0.816 53 L CB 1.746 43.921 42.059 0.195 0.000 1.236 53 L HN 0.827 nan 8.230 nan 0.000 0.419 54 T N 2.826 117.488 114.554 0.179 0.000 2.645 54 T HA 0.866 5.159 4.350 -0.095 0.000 0.273 54 T C -0.990 173.755 174.700 0.076 0.000 0.960 54 T CA -0.026 62.146 62.100 0.120 0.000 1.051 54 T CB 1.332 70.254 68.868 0.090 0.000 1.366 54 T HN 0.817 nan 8.240 nan 0.000 0.536 55 A N 0.250 123.056 122.820 -0.023 0.000 2.304 55 A HA 0.725 4.988 4.320 -0.095 0.000 0.301 55 A C 1.403 178.879 177.584 -0.181 0.000 1.132 55 A CA 0.220 52.197 52.037 -0.100 0.000 0.819 55 A CB 0.309 19.144 19.000 -0.274 0.000 1.094 55 A HN 1.052 nan 8.150 nan 0.000 0.492 56 A N 0.933 123.593 122.820 -0.267 0.000 1.902 56 A HA -0.149 4.115 4.320 -0.095 0.000 0.217 56 A C 1.805 179.142 177.584 -0.411 0.000 1.181 56 A CA 1.761 53.497 52.037 -0.503 0.000 0.623 56 A CB -1.109 17.158 19.000 -1.221 0.000 0.818 56 A HN 1.124 nan 8.150 nan 0.000 0.443 57 H N -1.456 117.415 119.070 -0.331 0.000 2.541 57 H HA -0.113 4.386 4.556 -0.094 0.000 0.289 57 H C 1.779 177.109 175.328 0.003 0.000 1.054 57 H CA 1.426 57.459 56.048 -0.025 0.000 1.250 57 H CB -0.715 29.114 29.762 0.112 0.000 1.369 57 H HN 0.431 nan 8.280 nan 0.000 0.578 58 c N 1.058 119.495 118.600 -0.272 0.000 2.492 58 c HA 0.206 4.719 4.570 -0.095 0.000 0.279 58 c C 1.610 175.663 174.090 -0.063 0.000 1.335 58 c CA -0.300 55.922 56.329 -0.177 0.000 1.734 58 c CB -0.464 41.937 42.510 -0.182 0.000 2.027 58 c HN 0.329 nan 8.230 nan 0.000 0.496 59 L N 0.387 121.574 121.223 -0.060 0.000 2.421 59 L HA 0.329 4.612 4.340 -0.095 0.000 0.263 59 L C 0.438 177.293 176.870 -0.025 0.000 1.122 59 L CA 0.246 55.067 54.840 -0.031 0.000 0.804 59 L CB 0.395 42.441 42.059 -0.022 0.000 1.150 59 L HN -0.004 nan 8.230 nan 0.000 0.457 60 T N -0.064 114.472 114.554 -0.030 0.000 2.943 60 T HA 0.119 4.412 4.350 -0.095 0.000 0.284 60 T C 0.678 175.362 174.700 -0.027 0.000 1.015 60 T CA -0.607 61.474 62.100 -0.032 0.000 1.042 60 T CB 0.983 69.832 68.868 -0.032 0.000 1.055 60 T HN 0.689 nan 8.240 nan 0.000 0.500 61 E N 2.265 122.446 120.200 -0.032 0.000 2.357 61 E HA -0.016 4.277 4.350 -0.095 0.000 0.194 61 E C 0.152 176.740 176.600 -0.020 0.000 1.177 61 E CA 0.271 56.657 56.400 -0.025 0.000 0.998 61 E CB -0.083 29.594 29.700 -0.038 0.000 1.106 61 E HN 0.290 nan 8.360 nan 0.000 0.470 62 N N 0.662 119.351 118.700 -0.018 0.000 2.166 62 N HA 0.007 4.690 4.740 -0.095 0.000 0.213 62 N C 0.020 175.522 175.510 -0.013 0.000 1.222 62 N CA 0.068 53.109 53.050 -0.015 0.000 0.900 62 N CB 0.736 39.213 38.487 -0.018 0.000 1.055 62 N HN 0.128 nan 8.380 nan 0.000 0.515 63 D N 0.109 120.500 120.400 -0.016 0.000 2.349 63 D HA 0.192 4.775 4.640 -0.095 0.000 0.214 63 D C 0.312 176.602 176.300 -0.017 0.000 1.063 63 D CA 0.241 54.227 54.000 -0.022 0.000 0.847 63 D CB 1.315 42.096 40.800 -0.032 0.000 0.933 63 D HN 0.212 nan 8.370 nan 0.000 0.513 64 L N 0.121 121.346 121.223 0.004 0.000 2.350 64 L HA 0.504 4.787 4.340 -0.095 0.000 0.260 64 L C -1.157 175.749 176.870 0.060 0.000 1.015 64 L CA -1.075 53.785 54.840 0.032 0.000 0.821 64 L CB 2.281 44.358 42.059 0.031 0.000 1.370 64 L HN -0.295 nan 8.230 nan 0.000 0.416 65 L N 1.791 123.082 121.223 0.112 0.000 2.438 65 L HA 0.528 4.811 4.340 -0.095 0.000 0.270 65 L C -0.498 176.452 176.870 0.133 0.000 0.972 65 L CA -0.387 54.525 54.840 0.121 0.000 0.831 65 L CB 2.195 44.351 42.059 0.161 0.000 1.273 65 L HN 0.161 nan 8.230 nan 0.000 0.405 66 V N 4.091 124.058 119.914 0.088 0.000 2.407 66 V HA 0.514 4.577 4.120 -0.095 0.000 0.278 66 V C 0.233 176.361 176.094 0.057 0.000 1.037 66 V CA -0.733 61.622 62.300 0.091 0.000 0.900 66 V CB 1.334 33.210 31.823 0.090 0.000 0.983 66 V HN 0.582 nan 8.190 nan 0.000 0.459 67 R N 5.083 125.604 120.500 0.035 0.000 2.246 67 R HA 0.611 4.894 4.340 -0.095 0.000 0.332 67 R C -1.265 175.065 176.300 0.051 0.000 0.974 67 R CA -0.529 55.558 56.100 -0.021 0.000 0.837 67 R CB 1.160 31.352 30.300 -0.180 0.000 1.145 67 R HN 0.595 nan 8.270 nan 0.000 0.467 68 I N 0.227 120.846 120.570 0.081 0.000 2.412 68 I HA 0.513 4.627 4.170 -0.095 0.000 0.296 68 I C 1.171 177.360 176.117 0.119 0.000 0.987 68 I CA -0.342 61.036 61.300 0.131 0.000 1.180 68 I CB 1.887 39.978 38.000 0.152 0.000 1.340 68 I HN 0.790 nan 8.210 nan 0.000 0.455 69 G N 3.127 112.017 108.800 0.151 0.000 2.144 69 G HA2 -0.202 3.701 3.960 -0.095 0.000 0.218 69 G HA3 -0.202 3.701 3.960 -0.095 0.000 0.218 69 G C 0.181 175.133 174.900 0.086 0.000 0.988 69 G CA -0.510 44.671 45.100 0.135 0.000 0.659 69 G HN 0.585 nan 8.290 nan 0.000 0.522 70 K N -1.238 119.263 120.400 0.168 0.000 2.090 70 K HA 0.678 4.941 4.320 -0.095 0.000 0.250 70 K C 0.738 177.597 176.600 0.432 0.000 1.004 70 K CA -0.514 55.892 56.287 0.197 0.000 0.919 70 K CB 1.131 33.657 32.500 0.044 0.000 1.045 70 K HN 0.249 nan 8.250 nan 0.000 0.471 71 H N -0.486 118.738 119.070 0.257 0.000 2.286 71 H HA 0.102 4.592 4.556 -0.110 0.000 0.163 71 H C -0.067 175.489 175.328 0.380 0.000 1.015 71 H CA 0.536 56.739 56.048 0.259 0.000 1.107 71 H CB -0.151 29.648 29.762 0.062 0.000 1.050 71 H HN 0.555 nan 8.280 nan 0.000 0.360 72 S N 1.135 116.892 115.700 0.096 0.000 2.579 72 S HA 0.073 4.487 4.470 -0.095 0.000 0.275 72 S C 1.382 175.931 174.600 -0.085 0.000 1.345 72 S CA -0.019 58.173 58.200 -0.013 0.000 1.031 72 S CB 1.652 64.825 63.200 -0.045 0.000 0.892 72 S HN 0.612 nan 8.310 nan 0.000 0.529 73 R N 0.889 121.301 120.500 -0.146 0.000 2.128 73 R HA -0.022 4.261 4.340 -0.095 0.000 0.211 73 R C 2.019 178.144 176.300 -0.292 0.000 1.067 73 R CA 1.493 57.324 56.100 -0.448 0.000 1.010 73 R CB -0.940 29.275 30.300 -0.142 0.000 0.922 73 R HN 0.900 nan 8.270 nan 0.000 0.457 74 T N -1.229 113.245 114.554 -0.134 0.000 2.852 74 T HA 0.133 4.426 4.350 -0.095 0.000 0.256 74 T C 0.818 175.482 174.700 -0.060 0.000 1.038 74 T CA 0.094 62.156 62.100 -0.064 0.000 1.141 74 T CB -0.061 68.791 68.868 -0.026 0.000 0.869 74 T HN 0.061 nan 8.240 nan 0.000 0.439 75 R N 0.472 120.931 120.500 -0.069 0.000 2.528 75 R HA 0.584 4.867 4.340 -0.095 0.000 0.271 75 R C -0.431 175.839 176.300 -0.050 0.000 1.056 75 R CA -0.795 55.282 56.100 -0.040 0.000 1.117 75 R CB 0.195 30.470 30.300 -0.042 0.000 1.085 75 R HN 0.432 nan 8.270 nan 0.000 0.530 76 Y N -0.104 120.121 120.300 -0.126 0.000 2.534 76 Y HA 0.387 4.911 4.550 -0.043 0.000 0.338 76 Y C 0.904 176.740 175.900 -0.106 0.000 1.279 76 Y CA -0.575 57.440 58.100 -0.141 0.000 1.436 76 Y CB 1.035 39.417 38.460 -0.129 0.000 1.573 76 Y HN 0.484 nan 8.280 nan 0.000 0.567 77 R N -0.516 119.561 120.500 -0.704 0.000 3.007 77 R HA 0.304 4.588 4.340 -0.095 0.000 0.162 77 R C 0.512 176.604 176.300 -0.347 0.000 1.083 77 R CA 0.702 56.464 56.100 -0.562 0.000 1.093 77 R CB 0.101 30.273 30.300 -0.214 0.000 1.305 77 R HN 0.824 nan 8.270 nan 0.000 0.511 78 N N 0.123 118.690 118.700 -0.223 0.000 2.184 78 N HA 0.135 4.818 4.740 -0.095 0.000 0.206 78 N C 1.100 176.540 175.510 -0.117 0.000 1.151 78 N CA 0.150 53.129 53.050 -0.119 0.000 0.878 78 N CB 1.019 39.471 38.487 -0.058 0.000 1.014 78 N HN 0.277 nan 8.380 nan 0.000 0.512 79 I N -0.244 120.203 120.570 -0.205 0.000 2.810 79 I HA 0.127 4.241 4.170 -0.095 0.000 0.262 79 I C 0.547 176.580 176.117 -0.141 0.000 1.131 79 I CA 0.198 61.360 61.300 -0.230 0.000 1.453 79 I CB 0.209 37.891 38.000 -0.531 0.000 1.161 79 I HN -0.014 nan 8.210 nan 0.000 0.444 80 E N 2.016 122.115 120.200 -0.168 0.000 2.283 80 E HA 0.452 4.746 4.350 -0.095 0.000 0.271 80 E C -0.964 175.625 176.600 -0.018 0.000 1.031 80 E CA -0.865 55.486 56.400 -0.082 0.000 0.868 80 E CB 1.314 30.944 29.700 -0.115 0.000 1.094 80 E HN 0.213 nan 8.360 nan 0.000 0.401 81 K N 2.223 122.646 120.400 0.040 0.000 2.378 81 K HA 0.470 4.733 4.320 -0.095 0.000 0.252 81 K C -0.988 175.648 176.600 0.060 0.000 0.931 81 K CA -0.588 55.739 56.287 0.066 0.000 0.794 81 K CB 1.739 34.285 32.500 0.076 0.000 1.181 81 K HN 0.506 nan 8.250 nan 0.000 0.425 82 I N 1.681 122.286 120.570 0.057 0.000 2.362 82 I HA 0.299 4.412 4.170 -0.095 0.000 0.289 82 I C -0.316 175.818 176.117 0.028 0.000 0.994 82 I CA -0.540 60.778 61.300 0.029 0.000 1.158 82 I CB 1.915 39.918 38.000 0.005 0.000 1.315 82 I HN 0.442 nan 8.210 nan 0.000 0.451 83 S N 6.151 121.869 115.700 0.030 0.000 2.648 83 S HA 0.696 5.109 4.470 -0.095 0.000 0.305 83 S C -0.402 174.209 174.600 0.019 0.000 1.094 83 S CA -0.741 57.471 58.200 0.022 0.000 0.983 83 S CB 2.051 65.264 63.200 0.023 0.000 1.101 83 S HN 0.458 nan 8.310 nan 0.000 0.514 84 M N 2.150 121.753 119.600 0.004 0.000 2.472 84 M HA 0.484 4.907 4.480 -0.095 0.000 0.331 84 M C -1.049 175.242 176.300 -0.016 0.000 1.170 84 M CA -0.543 54.757 55.300 0.000 0.000 1.009 84 M CB 1.119 33.716 32.600 -0.006 0.000 1.672 84 M HN 0.364 nan 8.290 nan 0.000 0.453 85 L N 1.353 122.568 121.223 -0.014 0.000 2.350 85 L HA 0.282 4.565 4.340 -0.095 0.000 0.275 85 L C 0.974 177.818 176.870 -0.045 0.000 1.099 85 L CA -0.099 54.723 54.840 -0.029 0.000 0.808 85 L CB 0.823 42.876 42.059 -0.009 0.000 1.149 85 L HN 0.855 nan 8.230 nan 0.000 0.442 86 E N 0.938 121.096 120.200 -0.069 0.000 2.290 86 E HA 0.133 4.426 4.350 -0.095 0.000 0.197 86 E C -0.166 176.402 176.600 -0.053 0.000 0.948 86 E CA 0.410 56.772 56.400 -0.063 0.000 0.895 86 E CB 0.836 30.488 29.700 -0.080 0.000 0.865 86 E HN 0.371 nan 8.360 nan 0.000 0.486 87 K N 0.532 120.903 120.400 -0.048 0.000 2.578 87 K HA 0.376 4.639 4.320 -0.095 0.000 0.269 87 K C -1.297 175.227 176.600 -0.128 0.000 0.941 87 K CA -0.470 55.741 56.287 -0.126 0.000 0.847 87 K CB 1.754 34.198 32.500 -0.094 0.000 1.397 87 K HN -0.014 nan 8.250 nan 0.000 0.422 88 I N 2.162 122.546 120.570 -0.310 0.000 2.562 88 I HA 0.403 4.516 4.170 -0.095 0.000 0.301 88 I C -0.901 174.955 176.117 -0.436 0.000 1.003 88 I CA -0.925 60.285 61.300 -0.150 0.000 1.127 88 I CB 1.211 39.173 38.000 -0.063 0.000 1.304 88 I HN 0.487 nan 8.210 nan 0.000 0.446 89 Y N 5.302 125.686 120.300 0.140 0.000 2.445 89 Y HA 0.374 4.867 4.550 -0.095 0.000 0.332 89 Y C -0.090 176.022 175.900 0.354 0.000 1.037 89 Y CA -0.770 57.450 58.100 0.200 0.000 1.296 89 Y CB 0.956 39.501 38.460 0.143 0.000 1.099 89 Y HN 0.237 nan 8.280 nan 0.000 0.496 90 I N 2.002 122.758 120.570 0.310 0.000 2.764 90 I HA 0.076 4.190 4.170 -0.095 0.000 0.294 90 I C 0.873 177.077 176.117 0.144 0.000 1.045 90 I CA -0.605 60.828 61.300 0.221 0.000 1.340 90 I CB 0.440 38.536 38.000 0.159 0.000 1.436 90 I HN 0.582 nan 8.210 nan 0.000 0.567 91 H N 6.413 125.344 119.070 -0.232 0.000 3.004 91 H HA 0.052 4.551 4.556 -0.095 0.000 0.316 91 H C -1.723 173.498 175.328 -0.178 0.000 1.014 91 H CA -1.144 54.517 56.048 -0.645 0.000 1.454 91 H CB 1.212 30.543 29.762 -0.718 0.000 1.472 91 H HN 0.255 nan 8.280 nan 0.000 0.571 92 P HA -0.159 nan 4.420 nan 0.000 0.216 92 P C 0.325 177.742 177.300 0.194 0.000 1.157 92 P CA 1.768 64.901 63.100 0.055 0.000 0.880 92 P CB 0.218 31.915 31.700 -0.004 0.000 0.791 93 R N -1.567 119.172 120.500 0.399 0.000 3.179 93 R HA 0.172 4.455 4.340 -0.095 0.000 0.317 93 R C -0.105 176.243 176.300 0.081 0.000 1.331 93 R CA -0.596 55.601 56.100 0.162 0.000 1.184 93 R CB -0.662 29.683 30.300 0.075 0.000 1.408 93 R HN 0.231 nan 8.270 nan 0.000 0.598 94 Y N 1.650 121.975 120.300 0.043 0.000 2.442 94 Y HA 0.051 4.545 4.550 -0.093 0.000 0.330 94 Y C 0.118 176.025 175.900 0.012 0.000 1.129 94 Y CA -0.975 57.135 58.100 0.016 0.000 1.365 94 Y CB 0.432 38.953 38.460 0.102 0.000 1.233 94 Y HN -0.014 nan 8.280 nan 0.000 0.529 95 N N 8.124 126.647 118.700 -0.295 0.000 3.234 95 N HA 0.040 4.723 4.740 -0.095 0.000 0.272 95 N C -0.271 174.908 175.510 -0.552 0.000 1.254 95 N CA -0.691 52.095 53.050 -0.441 0.000 1.087 95 N CB -0.370 37.960 38.487 -0.263 0.000 1.356 95 N HN 0.769 nan 8.380 nan 0.000 0.511 96 W N 2.328 123.119 121.300 -0.849 0.000 2.785 96 W HA 0.110 4.714 4.660 -0.094 0.000 0.396 96 W C 0.813 177.137 176.519 -0.324 0.000 0.946 96 W CA -0.519 56.433 57.345 -0.654 0.000 2.096 96 W CB -0.827 28.250 29.460 -0.640 0.000 0.812 96 W HN 0.482 nan 8.180 nan 0.000 0.674 97 E N 2.850 122.875 120.200 -0.291 0.000 2.246 97 E HA -0.364 3.929 4.350 -0.095 0.000 0.232 97 E C 1.280 177.716 176.600 -0.274 0.000 1.087 97 E CA 3.001 59.254 56.400 -0.245 0.000 0.964 97 E CB -0.067 29.499 29.700 -0.224 0.000 0.827 97 E HN 0.489 nan 8.360 nan 0.000 0.476 98 N N -1.683 116.850 118.700 -0.279 0.000 2.039 98 N HA 0.023 4.706 4.740 -0.095 0.000 0.228 98 N C 0.296 175.614 175.510 -0.320 0.000 1.369 98 N CA 0.240 53.064 53.050 -0.378 0.000 0.806 98 N CB 0.128 38.436 38.487 -0.298 0.000 1.190 98 N HN 0.284 nan 8.380 nan 0.000 0.506 99 L N 0.190 121.323 121.223 -0.150 0.000 4.140 99 L HA -0.194 4.089 4.340 -0.095 0.000 0.406 99 L C -0.697 176.285 176.870 0.186 0.000 1.175 99 L CA 0.649 55.550 54.840 0.102 0.000 0.939 99 L CB -1.373 40.742 42.059 0.092 0.000 2.105 99 L HN 0.262 nan 8.230 nan 0.000 0.803 100 D N 1.652 122.089 120.400 0.061 0.000 2.458 100 D HA 0.130 4.713 4.640 -0.095 0.000 0.243 100 D C 0.932 177.279 176.300 0.077 0.000 1.146 100 D CA 0.624 54.657 54.000 0.055 0.000 0.877 100 D CB 0.408 41.188 40.800 -0.033 0.000 1.176 100 D HN 0.225 nan 8.370 nan 0.000 0.461 101 R N 1.880 122.397 120.500 0.029 0.000 3.322 101 R HA -0.204 4.079 4.340 -0.095 0.000 0.266 101 R C -0.709 175.620 176.300 0.047 0.000 1.072 101 R CA 0.438 56.483 56.100 -0.091 0.000 0.715 101 R CB -1.776 28.250 30.300 -0.457 0.000 1.199 101 R HN 0.423 nan 8.270 nan 0.000 0.421 102 D N 1.475 121.953 120.400 0.129 0.000 2.600 102 D HA 0.303 4.886 4.640 -0.095 0.000 0.226 102 D C -0.207 176.095 176.300 0.004 0.000 1.119 102 D CA 0.173 54.212 54.000 0.065 0.000 1.051 102 D CB 0.091 41.026 40.800 0.225 0.000 1.106 102 D HN 0.401 nan 8.370 nan 0.000 0.491 103 I N 0.976 121.514 120.570 -0.053 0.000 2.722 103 I HA 0.678 4.792 4.170 -0.095 0.000 0.295 103 I C -1.725 174.442 176.117 0.084 0.000 1.161 103 I CA -0.603 60.733 61.300 0.061 0.000 1.032 103 I CB 1.721 39.804 38.000 0.138 0.000 1.244 103 I HN 0.243 nan 8.210 nan 0.000 0.421 104 A N 7.292 130.252 122.820 0.233 0.000 2.572 104 A HA 0.821 5.085 4.320 -0.095 0.000 0.295 104 A C -2.064 175.765 177.584 0.408 0.000 1.072 104 A CA -0.544 51.703 52.037 0.351 0.000 0.691 104 A CB 1.685 20.785 19.000 0.166 0.000 1.291 104 A HN 0.625 nan 8.150 nan 0.000 0.404 105 L N 1.387 122.897 121.223 0.478 0.000 2.362 105 L HA 0.689 4.972 4.340 -0.095 0.000 0.271 105 L C -0.461 176.726 176.870 0.527 0.000 1.002 105 L CA -0.364 54.741 54.840 0.441 0.000 0.818 105 L CB 2.059 44.291 42.059 0.289 0.000 1.298 105 L HN 0.773 nan 8.230 nan 0.000 0.420 106 M N 3.227 123.107 119.600 0.466 0.000 2.535 106 M HA 0.464 4.887 4.480 -0.095 0.000 0.314 106 M C -0.778 175.576 176.300 0.090 0.000 1.153 106 M CA -0.606 54.864 55.300 0.283 0.000 0.924 106 M CB 2.630 35.324 32.600 0.157 0.000 1.710 106 M HN 0.378 nan 8.290 nan 0.000 0.451 107 K N 3.631 123.881 120.400 -0.249 0.000 2.376 107 K HA 0.629 4.892 4.320 -0.095 0.000 0.257 107 K C -1.573 174.783 176.600 -0.406 0.000 0.939 107 K CA -0.583 55.145 56.287 -0.932 0.000 0.809 107 K CB 1.260 32.913 32.500 -1.411 0.000 1.121 107 K HN 0.765 nan 8.250 nan 0.000 0.425 108 L N 4.296 125.299 121.223 -0.368 0.000 2.439 108 L HA 0.155 4.439 4.340 -0.095 0.000 0.269 108 L C 1.724 178.498 176.870 -0.159 0.000 1.179 108 L CA -0.424 54.308 54.840 -0.180 0.000 0.828 108 L CB 0.578 42.565 42.059 -0.121 0.000 1.106 108 L HN 0.837 nan 8.230 nan 0.000 0.467 109 K N 1.317 121.661 120.400 -0.093 0.000 2.044 109 K HA -0.088 4.175 4.320 -0.095 0.000 0.210 109 K C 0.170 176.727 176.600 -0.072 0.000 1.049 109 K CA 1.534 57.778 56.287 -0.072 0.000 0.927 109 K CB 0.234 32.708 32.500 -0.043 0.000 0.713 109 K HN 0.482 nan 8.250 nan 0.000 0.443 110 K N 0.312 120.673 120.400 -0.065 0.000 2.426 110 K HA 0.342 4.605 4.320 -0.095 0.000 0.251 110 K C -2.729 173.833 176.600 -0.063 0.000 0.941 110 K CA -2.057 54.196 56.287 -0.058 0.000 0.808 110 K CB 1.851 34.328 32.500 -0.039 0.000 1.265 110 K HN -0.108 nan 8.250 nan 0.000 0.432 111 P HA 0.055 nan 4.420 nan 0.000 0.272 111 P C -0.295 176.959 177.300 -0.076 0.000 1.223 111 P CA -0.482 62.569 63.100 -0.082 0.000 0.784 111 P CB 0.449 32.088 31.700 -0.102 0.000 0.923 112 V N -1.230 118.638 119.914 -0.076 0.000 2.612 112 V HA 0.802 4.865 4.120 -0.095 0.000 0.301 112 V C 0.087 176.059 176.094 -0.204 0.000 1.046 112 V CA -1.330 60.947 62.300 -0.037 0.000 0.946 112 V CB 0.930 32.824 31.823 0.119 0.000 1.003 112 V HN 0.666 nan 8.190 nan 0.000 0.459 113 A N 3.487 126.252 122.820 -0.090 0.000 2.309 113 A HA 0.795 5.058 4.320 -0.095 0.000 0.298 113 A C -0.477 177.182 177.584 0.126 0.000 1.165 113 A CA -0.413 51.545 52.037 -0.131 0.000 0.821 113 A CB 0.119 19.096 19.000 -0.039 0.000 1.102 113 A HN 0.645 nan 8.150 nan 0.000 0.500 114 F N 1.620 121.602 119.950 0.053 0.000 2.418 114 F HA 0.512 4.980 4.527 -0.098 0.000 0.341 114 F C 1.220 177.065 175.800 0.075 0.000 1.120 114 F CA -0.405 57.642 58.000 0.078 0.000 1.232 114 F CB 0.908 39.958 39.000 0.083 0.000 1.175 114 F HN 0.676 nan 8.300 nan 0.000 0.569 115 S N -0.381 115.487 115.700 0.280 0.000 2.705 115 S HA 0.341 4.754 4.470 -0.095 0.000 0.280 115 S C 0.025 174.619 174.600 -0.010 0.000 1.174 115 S CA -0.893 57.380 58.200 0.122 0.000 0.823 115 S CB 1.436 64.721 63.200 0.141 0.000 1.162 115 S HN 0.363 nan 8.310 nan 0.000 0.487 116 D N 0.011 120.275 120.400 -0.227 0.000 2.280 116 D HA -0.092 4.491 4.640 -0.095 0.000 0.206 116 D C 0.739 176.680 176.300 -0.598 0.000 0.988 116 D CA 1.977 55.685 54.000 -0.488 0.000 0.886 116 D CB -0.359 39.998 40.800 -0.738 0.000 0.914 116 D HN 0.654 nan 8.370 nan 0.000 0.473 117 Y N -1.074 119.222 120.300 -0.008 0.000 2.442 117 Y HA 0.332 4.847 4.550 -0.058 0.000 0.250 117 Y C 0.709 176.610 175.900 0.001 0.000 1.113 117 Y CA -0.289 57.796 58.100 -0.026 0.000 1.273 117 Y CB 0.750 39.197 38.460 -0.022 0.000 1.138 117 Y HN -0.152 nan 8.280 nan 0.000 0.522 118 I N 1.050 121.719 120.570 0.164 0.000 2.382 118 I HA 0.337 4.450 4.170 -0.095 0.000 0.286 118 I C -1.211 174.900 176.117 -0.010 0.000 1.002 118 I CA -0.383 61.002 61.300 0.143 0.000 1.135 118 I CB 1.296 39.453 38.000 0.261 0.000 1.288 118 I HN 0.159 nan 8.210 nan 0.000 0.448 119 H N 7.435 126.343 119.070 -0.269 0.000 3.155 119 H HA 0.281 4.780 4.556 -0.096 0.000 0.328 119 H C -2.888 172.298 175.328 -0.236 0.000 1.059 119 H CA -0.706 55.022 56.048 -0.533 0.000 1.378 119 H CB 2.696 32.324 29.762 -0.224 0.000 1.998 119 H HN 0.264 nan 8.280 nan 0.000 0.480 120 P HA 0.020 nan 4.420 nan 0.000 0.269 120 P C -0.363 176.919 177.300 -0.029 0.000 1.209 120 P CA -0.087 62.873 63.100 -0.232 0.000 0.776 120 P CB 1.654 33.188 31.700 -0.276 0.000 0.876 121 V N 3.487 123.311 119.914 -0.151 0.000 2.997 121 V HA 0.249 4.312 4.120 -0.095 0.000 0.311 121 V C 0.101 175.987 176.094 -0.347 0.000 1.066 121 V CA -0.402 61.556 62.300 -0.570 0.000 1.039 121 V CB 1.347 32.523 31.823 -1.078 0.000 1.081 121 V HN 0.715 nan 8.190 nan 0.000 0.467 122 c N 4.389 122.730 118.600 -0.431 0.000 2.362 122 c HA 0.567 5.080 4.570 -0.095 0.000 0.363 122 c C -0.003 174.035 174.090 -0.087 0.000 1.220 122 c CA -0.732 55.422 56.329 -0.292 0.000 2.379 122 c CB 0.487 42.581 42.510 -0.693 0.000 2.351 122 c HN 0.748 nan 8.230 nan 0.000 0.582 123 L N 3.667 124.941 121.223 0.085 0.000 2.333 123 L HA 0.422 4.706 4.340 -0.095 0.000 0.280 123 L C -1.852 175.203 176.870 0.309 0.000 1.004 123 L CA -1.318 53.632 54.840 0.185 0.000 0.820 123 L CB 1.717 43.851 42.059 0.125 0.000 1.247 123 L HN 0.522 nan 8.230 nan 0.000 0.416 124 P HA 0.054 nan 4.420 nan 0.000 0.271 124 P C -1.543 175.876 177.300 0.198 0.000 1.233 124 P CA -0.227 62.968 63.100 0.157 0.000 0.789 124 P CB 0.849 32.569 31.700 0.034 0.000 0.951 125 D N 0.211 120.588 120.400 -0.038 0.000 2.299 125 D HA 0.189 4.772 4.640 -0.095 0.000 0.243 125 D C 0.909 176.930 176.300 -0.464 0.000 0.982 125 D CA -0.976 53.023 54.000 -0.002 0.000 0.924 125 D CB 1.746 42.540 40.800 -0.010 0.000 1.238 125 D HN 0.279 nan 8.370 nan 0.000 0.484 126 R N -0.030 120.306 120.500 -0.274 0.000 2.226 126 R HA -0.184 4.100 4.340 -0.095 0.000 0.246 126 R C 1.324 177.383 176.300 -0.401 0.000 1.161 126 R CA 1.824 57.658 56.100 -0.444 0.000 0.997 126 R CB 0.128 30.466 30.300 0.063 0.000 0.870 126 R HN 0.501 nan 8.270 nan 0.000 0.465 127 E N -1.471 118.558 120.200 -0.285 0.000 2.447 127 E HA 0.042 4.335 4.350 -0.095 0.000 0.204 127 E C 0.023 176.465 176.600 -0.262 0.000 0.977 127 E CA 0.145 56.414 56.400 -0.218 0.000 0.950 127 E CB 0.167 29.787 29.700 -0.133 0.000 0.975 127 E HN -0.014 nan 8.360 nan 0.000 0.496 128 T N 2.410 116.757 114.554 -0.344 0.000 2.779 128 T HA 0.401 4.694 4.350 -0.095 0.000 0.296 128 T C 0.999 175.464 174.700 -0.392 0.000 0.938 128 T CA 0.053 61.909 62.100 -0.407 0.000 1.119 128 T CB 0.547 69.048 68.868 -0.611 0.000 0.891 128 T HN 0.233 nan 8.240 nan 0.000 0.526 129 L N 1.988 123.176 121.223 -0.059 0.000 1.988 129 L HA -0.128 4.155 4.340 -0.095 0.000 0.490 129 L C 0.660 177.541 176.870 0.019 0.000 0.728 129 L CA 0.259 55.161 54.840 0.103 0.000 3.008 129 L CB -0.806 41.230 42.059 -0.039 0.000 0.828 129 L HN 0.520 nan 8.230 nan 0.000 0.711 130 L N 2.636 123.751 121.223 -0.180 0.000 2.400 130 L HA 0.137 4.421 4.340 -0.095 0.000 0.262 130 L C -0.004 176.651 176.870 -0.360 0.000 1.309 130 L CA 0.915 55.579 54.840 -0.294 0.000 1.186 130 L CB -0.081 41.789 42.059 -0.315 0.000 1.375 130 L HN 0.246 nan 8.230 nan 0.000 0.433 131 Q N 1.565 121.072 119.800 -0.489 0.000 2.353 131 Q HA 0.454 4.737 4.340 -0.095 0.000 0.275 131 Q C -0.402 175.312 176.000 -0.476 0.000 1.029 131 Q CA -0.804 54.640 55.803 -0.598 0.000 0.848 131 Q CB 2.186 30.389 28.738 -0.893 0.000 1.390 131 Q HN 0.530 nan 8.270 nan 0.000 0.401 132 A N 0.954 123.597 122.820 -0.295 0.000 2.583 132 A HA 0.335 4.598 4.320 -0.095 0.000 0.249 132 A C 1.279 178.813 177.584 -0.083 0.000 1.035 132 A CA 1.545 53.488 52.037 -0.157 0.000 0.777 132 A CB -1.033 17.895 19.000 -0.120 0.000 0.942 132 A HN 1.198 nan 8.150 nan 0.000 0.516 133 G N 1.283 110.094 108.800 0.018 0.000 2.213 133 G HA2 -0.226 3.677 3.960 -0.095 0.000 0.236 133 G HA3 -0.226 3.677 3.960 -0.095 0.000 0.236 133 G C 0.070 175.139 174.900 0.282 0.000 0.991 133 G CA 0.274 45.453 45.100 0.131 0.000 0.629 133 G HN 0.791 nan 8.290 nan 0.000 0.517 134 Y N 1.552 121.825 120.300 -0.044 0.000 2.442 134 Y HA 0.536 5.029 4.550 -0.095 0.000 0.330 134 Y C 1.085 176.962 175.900 -0.037 0.000 1.129 134 Y CA -0.744 57.326 58.100 -0.051 0.000 1.365 134 Y CB 0.634 39.046 38.460 -0.080 0.000 1.233 134 Y HN 0.105 nan 8.280 nan 0.000 0.529 135 K N 1.621 122.048 120.400 0.045 0.000 2.172 135 K HA 0.591 4.854 4.320 -0.095 0.000 0.276 135 K C 0.378 176.931 176.600 -0.079 0.000 1.013 135 K CA -0.302 55.984 56.287 -0.002 0.000 0.913 135 K CB 1.052 33.547 32.500 -0.008 0.000 1.055 135 K HN 0.881 nan 8.250 nan 0.000 0.461 136 G N 1.264 109.939 108.800 -0.208 0.000 2.788 136 G HA2 0.611 4.514 3.960 -0.095 0.000 0.293 136 G HA3 0.611 4.514 3.960 -0.095 0.000 0.293 136 G C -1.429 173.113 174.900 -0.596 0.000 1.305 136 G CA -0.637 44.069 45.100 -0.655 0.000 1.005 136 G HN 0.533 nan 8.290 nan 0.000 0.496 137 R N -0.771 119.354 120.500 -0.626 0.000 2.628 137 R HA 0.630 4.913 4.340 -0.095 0.000 0.288 137 R C -1.303 174.875 176.300 -0.203 0.000 0.980 137 R CA -0.456 55.485 56.100 -0.265 0.000 0.891 137 R CB 2.068 32.316 30.300 -0.086 0.000 1.188 137 R HN 0.435 nan 8.270 nan 0.000 0.450 138 V N 2.026 121.917 119.914 -0.039 0.000 2.769 138 V HA 0.720 4.783 4.120 -0.095 0.000 0.312 138 V C -0.291 175.817 176.094 0.024 0.000 1.058 138 V CA -0.682 61.670 62.300 0.086 0.000 0.952 138 V CB 1.789 33.752 31.823 0.233 0.000 1.019 138 V HN 1.000 nan 8.190 nan 0.000 0.445 139 T N -0.569 113.999 114.554 0.023 0.000 2.916 139 T HA 0.908 5.202 4.350 -0.095 0.000 0.305 139 T C -0.330 174.303 174.700 -0.111 0.000 1.119 139 T CA -0.231 61.814 62.100 -0.091 0.000 1.008 139 T CB 1.914 70.674 68.868 -0.181 0.000 1.129 139 T HN 1.583 nan 8.240 nan 0.000 0.480 140 G N 0.020 108.688 108.800 -0.219 0.000 2.489 140 G HA2 0.452 4.356 3.960 -0.095 0.000 0.291 140 G HA3 0.452 4.356 3.960 -0.095 0.000 0.291 140 G C -0.890 173.888 174.900 -0.202 0.000 1.487 140 G CA -0.804 44.193 45.100 -0.172 0.000 0.795 140 G HN 0.658 nan 8.290 nan 0.000 0.513 141 W N 0.911 122.240 121.300 0.047 0.000 3.220 141 W HA 0.299 4.904 4.660 -0.092 0.000 0.328 141 W C 1.274 177.817 176.519 0.040 0.000 1.205 141 W CA 0.136 57.502 57.345 0.034 0.000 1.773 141 W CB 0.626 30.109 29.460 0.039 0.000 1.086 141 W HN 0.797 nan 8.180 nan 0.000 0.622 142 G N 1.391 110.325 108.800 0.224 0.000 2.631 142 G HA2 -0.049 3.855 3.960 -0.095 0.000 0.271 142 G HA3 -0.049 3.855 3.960 -0.095 0.000 0.271 142 G C 0.120 175.089 174.900 0.115 0.000 1.302 142 G CA -0.447 44.747 45.100 0.157 0.000 1.002 142 G HN -0.119 nan 8.290 nan 0.000 0.519 143 N N -0.792 117.966 118.700 0.096 0.000 2.293 143 N HA -0.037 4.646 4.740 -0.095 0.000 0.253 143 N C 1.122 176.671 175.510 0.066 0.000 1.248 143 N CA 0.126 53.221 53.050 0.075 0.000 0.845 143 N CB 0.869 39.396 38.487 0.066 0.000 1.073 143 N HN 0.343 nan 8.380 nan 0.000 0.464 144 L N 1.230 122.487 121.223 0.057 0.000 2.585 144 L HA 0.196 4.479 4.340 -0.095 0.000 0.226 144 L C 0.368 177.264 176.870 0.042 0.000 1.113 144 L CA 0.587 55.455 54.840 0.048 0.000 0.876 144 L CB 0.107 42.191 42.059 0.043 0.000 1.072 144 L HN 0.451 nan 8.230 nan 0.000 0.468 145 K N -1.326 119.099 120.400 0.043 0.000 2.587 145 K HA 0.097 4.361 4.320 -0.095 0.000 0.276 145 K C 0.045 176.669 176.600 0.039 0.000 0.956 145 K CA -0.437 55.872 56.287 0.037 0.000 0.857 145 K CB 2.322 34.841 32.500 0.032 0.000 1.431 145 K HN -0.254 nan 8.250 nan 0.000 0.420 146 E N 0.199 120.421 120.200 0.036 0.000 2.047 146 E HA -0.052 4.241 4.350 -0.095 0.000 0.191 146 E C -0.114 176.505 176.600 0.031 0.000 0.987 146 E CA 1.419 57.840 56.400 0.035 0.000 0.799 146 E CB 0.397 30.116 29.700 0.032 0.000 0.752 146 E HN 0.505 nan 8.360 nan 0.000 0.449 151 Q N 0.858 120.685 119.800 0.044 0.000 2.320 151 Q HA 0.534 4.818 4.340 -0.095 0.000 0.272 151 Q C -2.618 173.416 176.000 0.056 0.000 1.023 151 Q CA -1.366 54.472 55.803 0.058 0.000 0.855 151 Q CB 3.681 32.454 28.738 0.057 0.000 1.367 151 Q HN 0.509 nan 8.270 nan 0.000 0.406 152 P HA 0.204 nan 4.420 nan 0.000 0.278 152 P C -0.215 177.127 177.300 0.070 0.000 1.258 152 P CA -0.509 62.631 63.100 0.067 0.000 0.811 152 P CB 1.150 32.897 31.700 0.079 0.000 1.063 153 S N -1.427 114.297 115.700 0.040 0.000 2.492 153 S HA 0.222 4.635 4.470 -0.095 0.000 0.218 153 S C 0.606 175.212 174.600 0.010 0.000 1.016 153 S CA 0.050 58.262 58.200 0.020 0.000 0.916 153 S CB -0.013 63.186 63.200 -0.001 0.000 0.791 153 S HN 0.249 nan 8.310 nan 0.000 0.513 154 V N 1.834 121.747 119.914 -0.003 0.000 2.925 154 V HA 0.450 4.513 4.120 -0.095 0.000 0.311 154 V C -0.534 175.523 176.094 -0.061 0.000 1.104 154 V CA -1.224 60.999 62.300 -0.127 0.000 0.954 154 V CB 2.151 33.788 31.823 -0.310 0.000 1.022 154 V HN 0.488 nan 8.190 nan 0.000 0.427 155 L N 4.421 125.572 121.223 -0.121 0.000 2.573 155 L HA 0.079 4.362 4.340 -0.095 0.000 0.290 155 L C 0.148 176.874 176.870 -0.239 0.000 1.247 155 L CA 1.270 55.848 54.840 -0.437 0.000 0.876 155 L CB 0.247 41.954 42.059 -0.586 0.000 1.123 155 L HN 0.654 nan 8.230 nan 0.000 0.505 156 Q N 3.209 122.863 119.800 -0.244 0.000 2.333 156 Q HA 0.690 4.973 4.340 -0.095 0.000 0.266 156 Q C -1.212 174.709 176.000 -0.131 0.000 1.053 156 Q CA -0.651 55.078 55.803 -0.123 0.000 0.890 156 Q CB 2.114 30.813 28.738 -0.064 0.000 1.337 156 Q HN 0.578 nan 8.270 nan 0.000 0.474 157 V N -0.210 119.656 119.914 -0.079 0.000 3.049 157 V HA 0.767 4.830 4.120 -0.095 0.000 0.309 157 V C -1.657 174.421 176.094 -0.026 0.000 1.148 157 V CA -0.681 61.572 62.300 -0.078 0.000 0.990 157 V CB 2.545 34.303 31.823 -0.108 0.000 1.039 157 V HN 0.485 nan 8.190 nan 0.000 0.430 158 V N 5.008 124.918 119.914 -0.007 0.000 2.891 158 V HA 0.620 4.684 4.120 -0.095 0.000 0.304 158 V C -1.514 174.594 176.094 0.023 0.000 1.171 158 V CA -0.684 61.637 62.300 0.034 0.000 0.943 158 V CB 2.630 34.494 31.823 0.068 0.000 1.037 158 V HN 0.980 nan 8.190 nan 0.000 0.427 159 N N 6.490 125.213 118.700 0.038 0.000 2.425 159 N HA 0.709 5.392 4.740 -0.095 0.000 0.268 159 N C -1.105 174.408 175.510 0.006 0.000 0.991 159 N CA -0.151 52.903 53.050 0.008 0.000 0.931 159 N CB 1.818 40.321 38.487 0.026 0.000 1.130 159 N HN 0.565 nan 8.380 nan 0.000 0.493 160 L N 2.593 123.787 121.223 -0.048 0.000 2.401 160 L HA 0.595 4.878 4.340 -0.095 0.000 0.266 160 L C -2.379 174.450 176.870 -0.069 0.000 0.991 160 L CA -1.906 52.844 54.840 -0.150 0.000 0.818 160 L CB 2.871 44.930 42.059 0.001 0.000 1.321 160 L HN 0.293 nan 8.230 nan 0.000 0.413 161 P HA 0.244 nan 4.420 nan 0.000 0.282 161 P C -0.912 176.388 177.300 0.001 0.000 1.249 161 P CA -0.381 62.685 63.100 -0.057 0.000 0.806 161 P CB 0.989 32.635 31.700 -0.089 0.000 0.984 162 I N 2.611 123.198 120.570 0.029 0.000 2.441 162 I HA 0.147 4.260 4.170 -0.095 0.000 0.287 162 I C 0.594 176.664 176.117 -0.078 0.000 1.049 162 I CA -0.422 60.853 61.300 -0.042 0.000 1.381 162 I CB 0.766 38.684 38.000 -0.137 0.000 1.409 162 I HN 0.075 nan 8.210 nan 0.000 0.523 163 V N 6.271 126.114 119.914 -0.118 0.000 2.612 163 V HA 0.238 4.302 4.120 -0.095 0.000 0.301 163 V C 0.099 176.094 176.094 -0.165 0.000 1.046 163 V CA -0.904 61.285 62.300 -0.185 0.000 0.946 163 V CB 1.817 33.415 31.823 -0.375 0.000 1.003 163 V HN 0.680 nan 8.190 nan 0.000 0.459 164 E N 2.819 122.932 120.200 -0.145 0.000 2.373 164 E HA 0.297 4.591 4.350 -0.095 0.000 0.263 164 E C 0.910 177.453 176.600 -0.095 0.000 1.073 164 E CA -0.564 55.776 56.400 -0.101 0.000 0.894 164 E CB 0.411 30.066 29.700 -0.075 0.000 1.008 164 E HN 0.296 nan 8.360 nan 0.000 0.420 165 R N 1.991 122.467 120.500 -0.041 0.000 2.133 165 R HA -0.168 4.116 4.340 -0.095 0.000 0.245 165 R C -0.825 175.482 176.300 0.013 0.000 1.137 165 R CA 1.952 58.057 56.100 0.009 0.000 0.947 165 R CB -2.067 28.247 30.300 0.023 0.000 0.865 165 R HN 0.539 nan 8.270 nan 0.000 0.437 166 P HA -0.112 nan 4.420 nan 0.000 0.214 166 P C 1.759 179.058 177.300 -0.001 0.000 1.163 166 P CA 1.066 64.169 63.100 0.005 0.000 0.889 166 P CB -0.172 31.526 31.700 -0.004 0.000 0.790 167 V N -0.452 119.430 119.914 -0.054 0.000 2.295 167 V HA -0.287 3.776 4.120 -0.095 0.000 0.246 167 V C 2.669 178.703 176.094 -0.100 0.000 1.049 167 V CA 2.070 64.311 62.300 -0.099 0.000 1.024 167 V CB -1.476 30.214 31.823 -0.223 0.000 0.648 167 V HN 0.195 nan 8.190 nan 0.000 0.447 168 c N -0.373 118.151 118.600 -0.127 0.000 2.398 168 c HA -0.222 4.291 4.570 -0.095 0.000 0.276 168 c C 2.757 177.006 174.090 0.265 0.000 1.222 168 c CA 1.379 57.724 56.329 0.027 0.000 1.746 168 c CB -1.005 41.533 42.510 0.047 0.000 2.039 168 c HN 0.540 nan 8.230 nan 0.000 0.470 169 K N 0.433 120.933 120.400 0.166 0.000 2.001 169 K HA -0.121 4.142 4.320 -0.095 0.000 0.208 169 K C 1.357 178.038 176.600 0.134 0.000 1.048 169 K CA 1.582 57.958 56.287 0.149 0.000 0.932 169 K CB -0.273 32.282 32.500 0.093 0.000 0.715 169 K HN 0.354 nan 8.250 nan 0.000 0.437 170 D N -0.150 120.317 120.400 0.113 0.000 2.392 170 D HA -0.063 4.520 4.640 -0.095 0.000 0.228 170 D C 1.342 177.726 176.300 0.140 0.000 1.003 170 D CA 0.649 54.711 54.000 0.103 0.000 0.917 170 D CB 0.133 40.981 40.800 0.079 0.000 0.890 170 D HN 0.200 nan 8.370 nan 0.000 0.532 171 S N -2.216 113.604 115.700 0.200 0.000 2.511 171 S HA 0.110 4.524 4.470 -0.095 0.000 0.214 171 S C 0.906 175.648 174.600 0.236 0.000 0.997 171 S CA -0.161 58.197 58.200 0.264 0.000 0.908 171 S CB 0.867 64.327 63.200 0.433 0.000 0.803 171 S HN 0.089 nan 8.310 nan 0.000 0.504 172 T N -0.109 114.565 114.554 0.200 0.000 2.792 172 T HA 0.496 4.789 4.350 -0.095 0.000 0.303 172 T C -0.333 174.418 174.700 0.085 0.000 1.310 172 T CA -0.747 61.448 62.100 0.159 0.000 1.007 172 T CB 1.593 70.594 68.868 0.222 0.000 1.335 172 T HN 0.080 nan 8.240 nan 0.000 0.504 173 R N 0.563 121.085 120.500 0.037 0.000 2.265 173 R HA 0.354 4.637 4.340 -0.095 0.000 0.194 173 R C 0.754 177.027 176.300 -0.045 0.000 0.931 173 R CA 0.023 56.121 56.100 -0.003 0.000 1.032 173 R CB 0.146 30.435 30.300 -0.019 0.000 0.980 173 R HN 0.519 nan 8.270 nan 0.000 0.497 174 I N 1.669 122.189 120.570 -0.084 0.000 2.696 174 I HA 0.022 4.136 4.170 -0.095 0.000 0.284 174 I C 0.684 176.742 176.117 -0.099 0.000 1.129 174 I CA -0.027 61.167 61.300 -0.177 0.000 1.410 174 I CB 0.397 38.148 38.000 -0.415 0.000 1.399 174 I HN -0.007 nan 8.210 nan 0.000 0.579 175 R N 4.840 125.273 120.500 -0.112 0.000 2.272 175 R HA 0.233 4.516 4.340 -0.095 0.000 0.334 175 R C -0.548 175.739 176.300 -0.022 0.000 1.117 175 R CA -0.729 55.337 56.100 -0.057 0.000 0.966 175 R CB 0.216 30.474 30.300 -0.070 0.000 1.049 175 R HN 0.362 nan 8.270 nan 0.000 0.477 176 I N 4.319 124.905 120.570 0.026 0.000 2.517 176 I HA -0.036 4.077 4.170 -0.095 0.000 0.285 176 I C 1.379 177.545 176.117 0.083 0.000 1.106 176 I CA 0.534 61.885 61.300 0.086 0.000 1.402 176 I CB 0.255 38.331 38.000 0.126 0.000 1.399 176 I HN 0.601 nan 8.210 nan 0.000 0.535 177 T N 1.793 116.407 114.554 0.099 0.000 2.889 177 T HA 0.344 4.638 4.350 -0.095 0.000 0.278 177 T C 0.702 175.462 174.700 0.101 0.000 0.995 177 T CA -0.619 61.524 62.100 0.071 0.000 0.966 177 T CB 1.752 70.644 68.868 0.039 0.000 1.237 177 T HN 0.513 nan 8.240 nan 0.000 0.591 178 D N 0.281 120.719 120.400 0.064 0.000 2.348 178 D HA 0.033 4.616 4.640 -0.095 0.000 0.211 178 D C 0.608 176.951 176.300 0.071 0.000 0.998 178 D CA 0.293 54.328 54.000 0.059 0.000 0.873 178 D CB 0.007 40.804 40.800 -0.004 0.000 0.925 178 D HN 0.434 nan 8.370 nan 0.000 0.524 179 N N 0.496 119.247 118.700 0.085 0.000 2.416 179 N HA 0.078 4.761 4.740 -0.095 0.000 0.215 179 N C 0.078 175.727 175.510 0.232 0.000 1.208 179 N CA 0.309 53.443 53.050 0.140 0.000 0.834 179 N CB 0.377 38.900 38.487 0.060 0.000 1.072 179 N HN 0.279 nan 8.380 nan 0.000 0.472 180 M N 0.138 119.895 119.600 0.261 0.000 2.531 180 M HA 0.483 4.906 4.480 -0.095 0.000 0.286 180 M C -1.526 174.966 176.300 0.320 0.000 1.232 180 M CA -1.015 54.427 55.300 0.236 0.000 0.877 180 M CB 2.587 35.345 32.600 0.264 0.000 1.726 180 M HN 0.019 nan 8.290 nan 0.000 0.463 181 F N 0.346 120.377 119.950 0.136 0.000 2.668 181 F HA 0.842 5.312 4.527 -0.095 0.000 0.309 181 F C -1.298 174.383 175.800 -0.197 0.000 1.117 181 F CA -1.624 56.367 58.000 -0.015 0.000 0.951 181 F CB 0.596 39.545 39.000 -0.085 0.000 1.323 181 F HN 0.811 nan 8.300 nan 0.000 0.451 182 c N 1.955 120.436 118.600 -0.198 0.000 2.562 182 c HA 1.036 5.549 4.570 -0.095 0.000 0.332 182 c C -0.530 173.431 174.090 -0.214 0.000 1.201 182 c CA -0.026 55.899 56.329 -0.673 0.000 1.803 182 c CB 0.752 42.397 42.510 -1.441 0.000 2.328 182 c HN 1.734 nan 8.230 nan 0.000 0.500 183 A N 1.740 124.497 122.820 -0.105 0.000 2.488 183 A HA 0.716 4.979 4.320 -0.095 0.000 0.295 183 A C -1.360 176.310 177.584 0.142 0.000 1.045 183 A CA -0.463 51.600 52.037 0.044 0.000 0.703 183 A CB 0.493 19.478 19.000 -0.024 0.000 1.271 183 A HN 0.903 nan 8.150 nan 0.000 0.400 184 Y N 1.371 121.776 120.300 0.175 0.000 2.295 184 Y HA 0.311 4.804 4.550 -0.095 0.000 0.331 184 Y C 1.640 177.659 175.900 0.199 0.000 1.311 184 Y CA -0.420 57.779 58.100 0.165 0.000 1.430 184 Y CB 0.953 39.469 38.460 0.092 0.000 1.339 184 Y HN 0.642 nan 8.280 nan 0.000 0.552 185 K N 0.531 121.161 120.400 0.383 0.000 2.365 185 K HA -0.013 4.250 4.320 -0.095 0.000 0.197 185 K C -0.038 176.649 176.600 0.147 0.000 1.042 185 K CA 0.280 56.736 56.287 0.283 0.000 0.987 185 K CB -0.081 32.564 32.500 0.242 0.000 0.779 185 K HN 0.623 nan 8.250 nan 0.000 0.484 186 K N 1.497 121.739 120.400 -0.263 0.000 5.910 186 K HA -0.248 4.016 4.320 -0.095 0.000 0.580 186 K C -0.211 176.271 176.600 -0.196 0.000 2.530 186 K CA 1.079 57.125 56.287 -0.402 0.000 1.946 186 K CB 0.100 31.999 32.500 -1.002 0.000 1.720 186 K HN 0.233 nan 8.250 nan 0.000 0.309 187 R N 0.356 120.855 120.500 -0.001 0.000 2.943 187 R HA 0.806 5.089 4.340 -0.095 0.000 0.246 187 R C -0.109 176.347 176.300 0.260 0.000 1.201 187 R CA -0.735 55.460 56.100 0.159 0.000 1.056 187 R CB 1.927 32.269 30.300 0.069 0.000 1.243 187 R HN 0.772 nan 8.270 nan 0.000 0.498 188 G N 0.634 109.555 108.800 0.200 0.000 2.277 188 G HA2 0.294 4.197 3.960 -0.095 0.000 0.272 188 G HA3 0.294 4.197 3.960 -0.095 0.000 0.272 188 G C -2.074 172.901 174.900 0.126 0.000 1.692 188 G CA -0.640 44.563 45.100 0.171 0.000 0.926 188 G HN 0.518 nan 8.290 nan 0.000 0.720 189 D N -0.566 119.898 120.400 0.107 0.000 2.742 189 D HA 0.735 5.318 4.640 -0.095 0.000 0.262 189 D C 0.380 176.742 176.300 0.104 0.000 1.240 189 D CA 0.623 54.685 54.000 0.102 0.000 0.752 189 D CB 1.737 42.576 40.800 0.066 0.000 1.290 189 D HN 1.035 nan 8.370 nan 0.000 0.420 190 A N -0.035 122.853 122.820 0.113 0.000 2.249 190 A HA 0.780 5.043 4.320 -0.095 0.000 0.281 190 A C 0.154 177.784 177.584 0.077 0.000 1.127 190 A CA 0.023 52.123 52.037 0.104 0.000 0.833 190 A CB 0.636 19.706 19.000 0.117 0.000 1.140 190 A HN 0.729 nan 8.150 nan 0.000 0.502 191 c N -2.182 116.465 118.600 0.079 0.000 3.254 191 c HA 0.429 4.942 4.570 -0.095 0.000 0.374 191 c C -0.793 173.351 174.090 0.090 0.000 1.710 191 c CA -0.591 55.782 56.329 0.075 0.000 1.149 191 c CB 0.275 42.826 42.510 0.067 0.000 2.019 191 c HN 0.911 nan 8.230 nan 0.000 0.427 192 E N 0.287 120.538 120.200 0.085 0.000 2.606 192 E HA 0.318 4.611 4.350 -0.095 0.000 0.248 192 E C 1.009 177.673 176.600 0.106 0.000 1.005 192 E CA 1.807 58.263 56.400 0.093 0.000 0.946 192 E CB 0.207 29.952 29.700 0.075 0.000 0.928 192 E HN 1.382 nan 8.360 nan 0.000 0.494 193 G N 4.781 113.655 108.800 0.122 0.000 2.232 193 G HA2 -0.239 3.664 3.960 -0.095 0.000 0.226 193 G HA3 -0.239 3.664 3.960 -0.095 0.000 0.226 193 G C 0.636 175.631 174.900 0.159 0.000 0.996 193 G CA 0.214 45.395 45.100 0.136 0.000 0.626 193 G HN 0.541 nan 8.290 nan 0.000 0.509 194 D N 1.306 121.793 120.400 0.146 0.000 2.347 194 D HA 0.216 4.799 4.640 -0.095 0.000 0.213 194 D C 1.573 177.962 176.300 0.148 0.000 0.985 194 D CA 0.809 54.894 54.000 0.142 0.000 0.879 194 D CB 0.013 40.884 40.800 0.120 0.000 0.919 194 D HN 0.413 nan 8.370 nan 0.000 0.526 195 S N -0.517 115.276 115.700 0.156 0.000 2.550 195 S HA 0.233 4.647 4.470 -0.095 0.000 0.285 195 S C 1.760 176.414 174.600 0.090 0.000 1.326 195 S CA 0.824 59.115 58.200 0.153 0.000 1.037 195 S CB 0.646 63.940 63.200 0.156 0.000 0.838 195 S HN 0.471 nan 8.310 nan 0.000 0.519 196 G N 1.392 110.230 108.800 0.064 0.000 2.412 196 G HA2 -0.268 3.635 3.960 -0.095 0.000 0.252 196 G HA3 -0.268 3.635 3.960 -0.095 0.000 0.252 196 G C 0.565 175.552 174.900 0.145 0.000 1.038 196 G CA 0.412 45.554 45.100 0.070 0.000 0.628 196 G HN 1.248 nan 8.290 nan 0.000 0.531 197 G N 1.646 110.544 108.800 0.164 0.000 2.690 197 G HA2 0.435 4.339 3.960 -0.095 0.000 0.239 197 G HA3 0.435 4.339 3.960 -0.095 0.000 0.239 197 G C -1.616 173.423 174.900 0.231 0.000 1.233 197 G CA 0.336 45.547 45.100 0.185 0.000 0.847 197 G HN 0.522 nan 8.290 nan 0.000 0.588 198 P HA 0.311 nan 4.420 nan 0.000 0.284 198 P C -1.292 176.204 177.300 0.326 0.000 1.258 198 P CA -0.547 62.719 63.100 0.276 0.000 0.824 198 P CB 1.432 33.282 31.700 0.249 0.000 1.038 199 F N 4.109 124.162 119.950 0.172 0.000 2.402 199 F HA 0.453 4.924 4.527 -0.094 0.000 0.355 199 F C -0.637 175.232 175.800 0.116 0.000 1.123 199 F CA -0.689 57.370 58.000 0.099 0.000 1.021 199 F CB 0.989 39.955 39.000 -0.058 0.000 1.160 199 F HN 0.198 nan 8.300 nan 0.000 0.451 200 V N 4.331 124.149 119.914 -0.159 0.000 2.960 200 V HA 0.710 4.773 4.120 -0.095 0.000 0.315 200 V C -0.765 175.307 176.094 -0.036 0.000 1.087 200 V CA -0.971 61.347 62.300 0.030 0.000 0.982 200 V CB 2.080 34.020 31.823 0.195 0.000 1.039 200 V HN 0.918 nan 8.190 nan 0.000 0.437 201 M N 2.153 121.817 119.600 0.107 0.000 2.550 201 M HA 0.549 4.972 4.480 -0.095 0.000 0.292 201 M C -0.996 175.224 176.300 -0.134 0.000 1.221 201 M CA -0.597 54.695 55.300 -0.014 0.000 0.873 201 M CB 2.907 35.479 32.600 -0.046 0.000 1.727 201 M HN 0.783 nan 8.290 nan 0.000 0.459 202 K N 1.194 121.283 120.400 -0.518 0.000 2.367 202 K HA 0.370 4.634 4.320 -0.095 0.000 0.263 202 K C 0.215 176.582 176.600 -0.389 0.000 1.000 202 K CA -0.115 55.668 56.287 -0.839 0.000 0.891 202 K CB 1.674 33.251 32.500 -1.538 0.000 1.117 202 K HN 0.812 nan 8.250 nan 0.000 0.443 203 S N 3.862 119.477 115.700 -0.142 0.000 2.213 203 S HA -0.185 4.228 4.470 -0.095 0.000 0.164 203 S C 0.958 175.461 174.600 -0.163 0.000 1.370 203 S CA 1.487 59.602 58.200 -0.142 0.000 2.315 203 S CB -0.602 62.542 63.200 -0.093 0.000 0.448 203 S HN 0.987 nan 8.310 nan 0.000 0.350 204 N N 1.405 120.092 118.700 -0.021 0.000 2.139 204 N HA -0.409 4.274 4.740 -0.095 0.000 0.233 204 N C 0.113 175.622 175.510 -0.000 0.000 1.321 204 N CA 1.125 54.179 53.050 0.007 0.000 0.801 204 N CB -2.301 36.213 38.487 0.046 0.000 1.254 204 N HN 0.962 nan 8.380 nan 0.000 0.625 205 N N -0.614 118.060 118.700 -0.045 0.000 2.718 205 N HA -0.303 4.381 4.740 -0.095 0.000 0.268 205 N C -0.976 174.456 175.510 -0.129 0.000 0.965 205 N CA 0.728 53.705 53.050 -0.121 0.000 0.817 205 N CB -0.486 37.936 38.487 -0.107 0.000 0.914 205 N HN 0.531 nan 8.380 nan 0.000 0.558 206 R N -0.094 120.343 120.500 -0.105 0.000 2.787 206 R HA 0.432 4.715 4.340 -0.095 0.000 0.271 206 R C -0.859 175.216 176.300 -0.375 0.000 0.993 206 R CA -0.754 55.245 56.100 -0.169 0.000 0.993 206 R CB 0.798 30.983 30.300 -0.192 0.000 1.155 206 R HN 0.203 nan 8.270 nan 0.000 0.486 207 W N 1.250 122.335 121.300 -0.359 0.000 2.361 207 W HA 0.326 4.933 4.660 -0.088 0.000 0.309 207 W C -0.590 175.456 176.519 -0.788 0.000 1.122 207 W CA -0.194 56.911 57.345 -0.401 0.000 1.208 207 W CB 0.613 29.870 29.460 -0.339 0.000 1.246 207 W HN 0.388 nan 8.180 nan 0.000 0.490 208 Y N 1.470 121.733 120.300 -0.061 0.000 2.377 208 Y HA 0.219 4.713 4.550 -0.093 0.000 0.339 208 Y C 0.294 176.153 175.900 -0.067 0.000 1.011 208 Y CA -1.324 56.723 58.100 -0.088 0.000 1.093 208 Y CB 1.671 40.089 38.460 -0.071 0.000 1.201 208 Y HN 0.337 nan 8.280 nan 0.000 0.455 209 Q N 3.588 123.413 119.800 0.042 0.000 2.389 209 Q HA 0.245 4.528 4.340 -0.095 0.000 0.244 209 Q C 0.080 176.200 176.000 0.201 0.000 1.056 209 Q CA -0.133 55.715 55.803 0.075 0.000 0.908 209 Q CB 0.710 29.456 28.738 0.013 0.000 1.273 209 Q HN 0.964 nan 8.270 nan 0.000 0.471 210 M N 2.474 122.238 119.600 0.272 0.000 2.486 210 M HA 0.314 4.737 4.480 -0.095 0.000 0.264 210 M C 0.352 176.875 176.300 0.372 0.000 1.125 210 M CA 0.855 56.317 55.300 0.271 0.000 1.144 210 M CB 0.865 33.584 32.600 0.199 0.000 1.353 210 M HN 0.635 nan 8.290 nan 0.000 0.466 211 G N -0.574 108.523 108.800 0.494 0.000 2.694 211 G HA2 0.662 4.565 3.960 -0.095 0.000 0.290 211 G HA3 0.662 4.565 3.960 -0.095 0.000 0.290 211 G C -1.618 173.491 174.900 0.348 0.000 1.386 211 G CA -0.690 44.643 45.100 0.388 0.000 0.872 211 G HN 0.111 nan 8.290 nan 0.000 0.475 212 I N 0.615 121.353 120.570 0.279 0.000 2.466 212 I HA 0.239 4.352 4.170 -0.095 0.000 0.289 212 I C -0.035 176.209 176.117 0.211 0.000 1.026 212 I CA -1.044 60.410 61.300 0.256 0.000 1.078 212 I CB 2.363 40.480 38.000 0.195 0.000 1.249 212 I HN 0.149 nan 8.210 nan 0.000 0.429 213 V N 5.205 125.251 119.914 0.220 0.000 2.479 213 V HA -0.067 3.996 4.120 -0.095 0.000 0.284 213 V C 0.944 177.074 176.094 0.060 0.000 0.981 213 V CA 0.700 63.009 62.300 0.015 0.000 1.139 213 V CB 0.307 32.196 31.823 0.110 0.000 0.947 213 V HN 0.964 nan 8.190 nan 0.000 0.468 214 S N 5.288 120.943 115.700 -0.075 0.000 2.583 214 S HA 0.319 4.733 4.470 -0.095 0.000 0.203 214 S C 0.146 174.861 174.600 0.191 0.000 0.952 214 S CA 0.040 58.338 58.200 0.163 0.000 0.887 214 S CB 0.424 63.721 63.200 0.162 0.000 0.857 214 S HN 0.892 nan 8.310 nan 0.000 0.611 215 W N -0.065 121.172 121.300 -0.105 0.000 3.118 215 W HA 0.662 5.265 4.660 -0.095 0.000 0.328 215 W C -0.653 175.854 176.519 -0.019 0.000 1.239 215 W CA -0.839 56.447 57.345 -0.098 0.000 1.176 215 W CB 0.486 29.877 29.460 -0.115 0.000 1.433 215 W HN 0.478 nan 8.180 nan 0.000 0.562 216 G N 0.548 109.558 108.800 0.350 0.000 2.660 216 G HA2 0.504 4.408 3.960 -0.095 0.000 0.290 216 G HA3 0.504 4.408 3.960 -0.095 0.000 0.290 216 G C -1.957 173.120 174.900 0.294 0.000 1.432 216 G CA -0.774 44.480 45.100 0.257 0.000 0.807 216 G HN 0.533 nan 8.290 nan 0.000 0.485 220 c N -0.032 118.592 118.600 0.040 0.000 3.482 220 c HA 0.787 5.300 4.570 -0.095 0.000 0.299 220 c C 0.055 174.162 174.090 0.028 0.000 2.619 220 c CA -0.393 55.959 56.329 0.038 0.000 1.533 220 c CB -0.724 41.812 42.510 0.044 0.000 3.079 220 c HN 0.656 nan 8.230 nan 0.000 0.433 221 R N 1.077 121.565 120.500 -0.021 0.000 5.523 221 R HA 0.108 4.392 4.340 -0.095 0.000 0.269 221 R C -1.900 174.358 176.300 -0.071 0.000 0.936 221 R CA -0.254 55.830 56.100 -0.027 0.000 1.517 221 R CB 0.338 30.634 30.300 -0.005 0.000 1.223 221 R HN 0.220 nan 8.270 nan 0.000 0.672 222 D N 1.740 122.109 120.400 -0.053 0.000 2.583 222 D HA 0.106 4.689 4.640 -0.095 0.000 0.232 222 D C 1.326 177.571 176.300 -0.092 0.000 1.128 222 D CA 2.447 56.407 54.000 -0.067 0.000 0.859 222 D CB 0.718 41.504 40.800 -0.024 0.000 1.169 222 D HN 0.813 nan 8.370 nan 0.000 0.481 223 G N 2.131 110.837 108.800 -0.158 0.000 2.168 223 G HA2 -0.318 3.586 3.960 -0.095 0.000 0.257 223 G HA3 -0.318 3.586 3.960 -0.095 0.000 0.257 223 G C 0.236 174.995 174.900 -0.235 0.000 0.997 223 G CA 0.382 45.406 45.100 -0.126 0.000 0.708 223 G HN 0.514 nan 8.290 nan 0.000 0.520 224 K N -0.683 119.453 120.400 -0.440 0.000 2.378 224 K HA 0.622 4.885 4.320 -0.095 0.000 0.252 224 K C -0.899 175.331 176.600 -0.618 0.000 0.931 224 K CA -0.761 55.324 56.287 -0.337 0.000 0.794 224 K CB 1.633 34.093 32.500 -0.066 0.000 1.181 224 K HN 0.170 nan 8.250 nan 0.000 0.425 225 Y N -0.778 119.526 120.300 0.007 0.000 2.587 225 Y HA 0.506 4.999 4.550 -0.095 0.000 0.337 225 Y C 0.857 176.617 175.900 -0.233 0.000 1.065 225 Y CA -1.156 56.870 58.100 -0.122 0.000 1.126 225 Y CB 1.456 39.772 38.460 -0.241 0.000 1.279 225 Y HN 0.632 nan 8.280 nan 0.000 0.489 226 G N 0.710 109.429 108.800 -0.136 0.000 2.356 226 G HA2 0.510 4.413 3.960 -0.095 0.000 0.298 226 G HA3 0.510 4.413 3.960 -0.095 0.000 0.298 226 G C -1.581 172.827 174.900 -0.820 0.000 1.145 226 G CA -0.271 44.615 45.100 -0.357 0.000 0.850 226 G HN 0.315 nan 8.290 nan 0.000 0.487 227 F N 0.853 120.238 119.950 -0.941 0.000 2.443 227 F HA 0.555 5.025 4.527 -0.095 0.000 0.335 227 F C -0.436 174.667 175.800 -1.161 0.000 1.104 227 F CA -0.522 56.822 58.000 -1.094 0.000 1.013 227 F CB 1.961 39.903 39.000 -1.763 0.000 1.136 227 F HN 0.335 nan 8.300 nan 0.000 0.470 228 Y N -0.175 119.724 120.300 -0.668 0.000 2.477 228 Y HA 0.438 4.931 4.550 -0.096 0.000 0.347 228 Y C 0.107 175.735 175.900 -0.454 0.000 0.981 228 Y CA -1.496 56.216 58.100 -0.647 0.000 1.033 228 Y CB 1.683 39.390 38.460 -1.255 0.000 1.245 228 Y HN 0.457 nan 8.280 nan 0.000 0.455 229 T N 1.784 116.324 114.554 -0.023 0.000 2.901 229 T HA -0.029 4.265 4.350 -0.095 0.000 0.301 229 T C -0.178 174.632 174.700 0.183 0.000 1.012 229 T CA -0.254 61.910 62.100 0.106 0.000 1.135 229 T CB 0.113 69.072 68.868 0.152 0.000 0.936 229 T HN 0.529 nan 8.240 nan 0.000 0.539 230 H N 3.755 122.941 119.070 0.193 0.000 3.109 230 H HA 0.178 4.677 4.556 -0.094 0.000 0.266 230 H C 0.971 176.459 175.328 0.267 0.000 1.334 230 H CA -0.514 55.730 56.048 0.328 0.000 1.456 230 H CB -0.113 29.825 29.762 0.294 0.000 1.587 230 H HN 0.428 nan 8.280 nan 0.000 0.500 231 V N 5.757 125.882 119.914 0.351 0.000 2.324 231 V HA -0.303 3.761 4.120 -0.095 0.000 0.250 231 V C 2.171 178.480 176.094 0.357 0.000 1.060 231 V CA 1.949 64.441 62.300 0.320 0.000 1.042 231 V CB -0.891 31.096 31.823 0.274 0.000 0.650 231 V HN 0.574 nan 8.190 nan 0.000 0.450 232 F N 1.087 121.250 119.950 0.355 0.000 2.102 232 F HA -0.150 4.319 4.527 -0.095 0.000 0.298 232 F C 2.603 178.566 175.800 0.272 0.000 1.105 232 F CA 1.698 59.887 58.000 0.315 0.000 1.239 232 F CB -0.419 38.768 39.000 0.312 0.000 0.991 232 F HN -0.048 nan 8.300 nan 0.000 0.474 233 R N 0.229 120.806 120.500 0.128 0.000 2.117 233 R HA -0.137 4.146 4.340 -0.095 0.000 0.243 233 R C 1.785 178.030 176.300 -0.092 0.000 1.143 233 R CA 1.648 57.661 56.100 -0.145 0.000 0.968 233 R CB -0.649 29.566 30.300 -0.143 0.000 0.863 233 R HN 0.376 nan 8.270 nan 0.000 0.444 234 L N 0.360 121.613 121.223 0.051 0.000 2.700 234 L HA 0.129 4.412 4.340 -0.095 0.000 0.234 234 L C 2.051 179.021 176.870 0.167 0.000 1.156 234 L CA -0.143 54.789 54.840 0.153 0.000 0.946 234 L CB -0.066 42.132 42.059 0.231 0.000 1.216 234 L HN -0.041 nan 8.230 nan 0.000 0.493 235 K N 1.941 122.330 120.400 -0.019 0.000 2.152 235 K HA -0.228 4.035 4.320 -0.095 0.000 0.206 235 K C 2.280 178.868 176.600 -0.020 0.000 1.048 235 K CA 1.816 58.088 56.287 -0.026 0.000 0.933 235 K CB 0.150 32.564 32.500 -0.144 0.000 0.721 235 K HN 0.393 nan 8.250 nan 0.000 0.447 236 K N 0.428 120.812 120.400 -0.026 0.000 2.001 236 K HA -0.188 4.075 4.320 -0.095 0.000 0.208 236 K C 1.649 178.277 176.600 0.046 0.000 1.048 236 K CA 1.545 57.829 56.287 -0.005 0.000 0.932 236 K CB -1.527 30.968 32.500 -0.009 0.000 0.715 236 K HN 0.518 nan 8.250 nan 0.000 0.437 237 W N 0.985 122.271 121.300 -0.024 0.000 2.318 237 W HA -0.181 4.422 4.660 -0.096 0.000 0.313 237 W C 1.679 178.162 176.519 -0.059 0.000 1.221 237 W CA 2.040 59.368 57.345 -0.027 0.000 1.266 237 W CB -0.205 29.250 29.460 -0.008 0.000 1.150 237 W HN 0.241 nan 8.180 nan 0.000 0.496 238 I N 0.587 121.036 120.570 -0.203 0.000 2.264 238 I HA -0.365 3.749 4.170 -0.095 0.000 0.248 238 I C 2.555 178.398 176.117 -0.456 0.000 1.111 238 I CA 1.846 62.851 61.300 -0.491 0.000 1.382 238 I CB -0.645 37.258 38.000 -0.162 0.000 1.060 238 I HN 0.166 nan 8.210 nan 0.000 0.418 239 Q N 0.693 120.331 119.800 -0.269 0.000 1.990 239 Q HA -0.209 4.074 4.340 -0.095 0.000 0.200 239 Q C 2.289 178.116 176.000 -0.288 0.000 0.980 239 Q CA 1.541 57.202 55.803 -0.237 0.000 0.832 239 Q CB -0.056 28.600 28.738 -0.138 0.000 0.897 239 Q HN 0.199 nan 8.270 nan 0.000 0.427 240 K N -0.187 120.063 120.400 -0.250 0.000 2.052 240 K HA -0.219 4.044 4.320 -0.095 0.000 0.215 240 K C 2.002 178.420 176.600 -0.302 0.000 1.053 240 K CA 1.900 58.049 56.287 -0.229 0.000 0.934 240 K CB -0.544 31.874 32.500 -0.137 0.000 0.717 240 K HN 0.309 nan 8.250 nan 0.000 0.450 241 V N -0.085 119.549 119.914 -0.467 0.000 2.871 241 V HA -0.096 3.967 4.120 -0.095 0.000 0.256 241 V C 1.838 177.713 176.094 -0.364 0.000 1.082 241 V CA 1.099 63.214 62.300 -0.309 0.000 1.105 241 V CB -0.149 31.250 31.823 -0.707 0.000 0.713 241 V HN 0.248 nan 8.190 nan 0.000 0.473 242 I N 1.788 122.035 120.570 -0.538 0.000 2.500 242 I HA -0.059 4.054 4.170 -0.095 0.000 0.252 242 I C 1.361 177.352 176.117 -0.211 0.000 1.142 242 I CA 1.651 62.616 61.300 -0.559 0.000 1.451 242 I CB -0.067 37.515 38.000 -0.696 0.000 1.093 242 I HN 0.596 nan 8.210 nan 0.000 0.430 243 D N -1.118 119.157 120.400 -0.207 0.000 2.525 243 D HA -0.029 4.554 4.640 -0.095 0.000 0.229 243 D C 1.256 177.432 176.300 -0.206 0.000 1.202 243 D CA -0.126 53.788 54.000 -0.143 0.000 0.828 243 D CB 0.115 40.841 40.800 -0.123 0.000 1.008 243 D HN 0.276 nan 8.370 nan 0.000 0.493 244 Q N -0.387 119.209 119.800 -0.340 0.000 2.511 244 Q HA 0.116 4.399 4.340 -0.095 0.000 0.236 244 Q C -0.090 175.600 176.000 -0.517 0.000 0.893 244 Q CA 0.463 55.876 55.803 -0.649 0.000 0.947 244 Q CB 0.385 28.393 28.738 -1.216 0.000 1.110 244 Q HN 0.342 nan 8.270 nan 0.000 0.591 245 F N -1.393 118.543 119.950 -0.023 0.000 2.859 245 F HA 0.551 5.021 4.527 -0.094 0.000 0.324 245 F C 0.384 176.264 175.800 0.134 0.000 1.158 245 F CA -0.588 57.448 58.000 0.059 0.000 1.147 245 F CB 0.001 39.069 39.000 0.112 0.000 1.137 245 F HN -0.062 nan 8.300 nan 0.000 0.516 246 G N 0.000 109.015 108.800 0.358 0.000 5.446 246 G HA2 0.000 3.903 3.960 -0.095 0.000 0.244 246 G HA3 0.000 3.903 3.960 -0.095 0.000 0.244 246 G CA 0.000 45.389 45.100 0.482 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925