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 3gto_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.307 176.300 0.011 0.000 2.045 2 D CA 0.000 54.006 54.000 0.011 0.000 0.868 2 D CB 0.000 40.809 40.800 0.014 0.000 0.688 3 Q N -0.371 119.438 119.800 0.015 0.000 2.987 3 Q HA 0.035 4.375 4.340 -0.000 0.000 0.236 3 Q C -1.805 174.208 176.000 0.022 0.000 0.975 3 Q CA -0.049 55.763 55.803 0.016 0.000 0.892 3 Q CB -0.385 28.361 28.738 0.013 0.000 2.138 3 Q HN -0.075 nan 8.270 nan 0.000 0.580 4 E N 0.941 121.154 120.200 0.022 0.000 2.359 4 E HA 0.156 4.506 4.350 -0.000 0.000 0.187 4 E C 0.339 176.956 176.600 0.029 0.000 1.081 4 E CA 0.308 56.723 56.400 0.026 0.000 0.929 4 E CB 0.064 29.777 29.700 0.023 0.000 1.086 4 E HN 0.432 nan 8.360 nan 0.000 0.462 5 N N 0.054 118.771 118.700 0.028 0.000 2.405 5 N HA -0.080 4.660 4.740 -0.000 0.000 0.175 5 N C 1.417 176.952 175.510 0.040 0.000 1.051 5 N CA 0.491 53.560 53.050 0.031 0.000 0.899 5 N CB 0.335 38.835 38.487 0.022 0.000 1.000 5 N HN 0.042 nan 8.380 nan 0.000 0.451 6 E N 0.841 121.065 120.200 0.040 0.000 2.072 6 E HA -0.017 4.332 4.350 -0.000 0.000 0.190 6 E C 1.607 178.250 176.600 0.072 0.000 0.982 6 E CA 0.635 57.065 56.400 0.051 0.000 0.803 6 E CB 0.073 29.798 29.700 0.041 0.000 0.755 6 E HN 0.324 nan 8.360 nan 0.000 0.453 7 R N 0.687 121.226 120.500 0.064 0.000 2.115 7 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 7 R C 2.060 178.406 176.300 0.078 0.000 1.111 7 R CA 0.637 56.780 56.100 0.071 0.000 0.976 7 R CB -0.368 29.964 30.300 0.053 0.000 0.870 7 R HN 0.164 nan 8.270 nan 0.000 0.445 8 N N 1.071 119.812 118.700 0.069 0.000 2.443 8 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 8 N C 1.509 177.083 175.510 0.106 0.000 1.037 8 N CA 0.907 54.002 53.050 0.074 0.000 0.896 8 N CB 0.136 38.658 38.487 0.059 0.000 0.959 8 N HN 0.180 nan 8.380 nan 0.000 0.442 9 I N -0.463 120.180 120.570 0.122 0.000 2.512 9 I HA -0.083 4.087 4.170 -0.000 0.000 0.247 9 I C 2.388 178.648 176.117 0.238 0.000 1.094 9 I CA 0.481 61.888 61.300 0.178 0.000 1.427 9 I CB -0.303 37.779 38.000 0.137 0.000 1.149 9 I HN -0.016 nan 8.210 nan 0.000 0.438 10 S N 0.435 116.263 115.700 0.214 0.000 2.368 10 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 10 S C 2.290 177.020 174.600 0.217 0.000 1.030 10 S CA 1.329 59.706 58.200 0.293 0.000 0.999 10 S CB -0.230 63.111 63.200 0.235 0.000 0.844 10 S HN 0.287 nan 8.310 nan 0.000 0.459 11 R N -0.028 120.549 120.500 0.129 0.000 2.075 11 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 11 R C 2.262 178.606 176.300 0.074 0.000 1.126 11 R CA 1.485 57.625 56.100 0.067 0.000 0.963 11 R CB -0.583 29.748 30.300 0.051 0.000 0.858 11 R HN 0.408 nan 8.270 nan 0.000 0.435 12 L N 0.251 121.550 121.223 0.127 0.000 2.362 12 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 12 L C 1.708 178.630 176.870 0.087 0.000 1.134 12 L CA 1.217 56.146 54.840 0.148 0.000 0.807 12 L CB -0.288 41.889 42.059 0.196 0.000 0.927 12 L HN 0.267 nan 8.230 nan 0.000 0.447 13 W N 0.511 121.708 121.300 -0.172 0.000 2.443 13 W HA -0.059 4.601 4.660 -0.000 0.000 0.296 13 W C 2.325 178.700 176.519 -0.240 0.000 1.202 13 W CA 1.201 58.256 57.345 -0.483 0.000 1.312 13 W CB -0.243 29.021 29.460 -0.326 0.000 1.120 13 W HN 0.009 nan 8.180 nan 0.000 0.536 14 R N 0.281 120.588 120.500 -0.322 0.000 2.148 14 R HA 0.026 4.365 4.340 -0.000 0.000 0.223 14 R C 2.361 178.544 176.300 -0.196 0.000 1.088 14 R CA 1.183 57.022 56.100 -0.435 0.000 0.985 14 R CB -0.884 29.197 30.300 -0.366 0.000 0.880 14 R HN 0.200 nan 8.270 nan 0.000 0.451 15 A N 1.246 124.032 122.820 -0.056 0.000 1.933 15 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 15 A C 1.868 179.542 177.584 0.151 0.000 1.175 15 A CA 1.036 53.101 52.037 0.046 0.000 0.628 15 A CB -0.521 18.547 19.000 0.114 0.000 0.814 15 A HN 0.288 nan 8.150 nan 0.000 0.444 16 F N 0.488 120.422 119.950 -0.028 0.000 2.031 16 F HA -0.146 4.381 4.527 -0.000 0.000 0.295 16 F C 2.324 178.121 175.800 -0.006 0.000 1.133 16 F CA 1.997 60.000 58.000 0.005 0.000 1.188 16 F CB -0.693 38.172 39.000 -0.224 0.000 0.974 16 F HN 0.244 nan 8.300 nan 0.000 0.473 17 R N -0.289 120.158 120.500 -0.088 0.000 2.162 17 R HA -0.262 4.078 4.340 -0.000 0.000 0.245 17 R C 2.064 178.263 176.300 -0.168 0.000 1.129 17 R CA 2.961 58.953 56.100 -0.179 0.000 0.940 17 R CB -1.110 29.048 30.300 -0.237 0.000 0.875 17 R HN 0.354 nan 8.270 nan 0.000 0.437 18 T N 0.302 114.774 114.554 -0.136 0.000 2.849 18 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 18 T C 1.751 176.423 174.700 -0.046 0.000 1.066 18 T CA 1.382 63.424 62.100 -0.096 0.000 1.130 18 T CB -0.123 68.684 68.868 -0.101 0.000 0.864 18 T HN 0.132 nan 8.240 nan 0.000 0.481 19 V N 1.346 121.225 119.914 -0.058 0.000 2.427 19 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 19 V C 2.521 178.557 176.094 -0.096 0.000 1.051 19 V CA 1.303 63.569 62.300 -0.057 0.000 1.048 19 V CB -0.420 31.401 31.823 -0.003 0.000 0.666 19 V HN 0.410 nan 8.190 nan 0.000 0.456 20 K N 0.486 120.793 120.400 -0.156 0.000 1.973 20 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 20 K C 2.107 178.677 176.600 -0.051 0.000 1.045 20 K CA 1.528 57.747 56.287 -0.114 0.000 0.937 20 K CB -0.546 31.840 32.500 -0.189 0.000 0.721 20 K HN 0.498 nan 8.250 nan 0.000 0.438 21 E N 0.865 121.040 120.200 -0.042 0.000 2.208 21 E HA -0.231 4.118 4.350 -0.000 0.000 0.202 21 E C 1.985 178.611 176.600 0.045 0.000 1.014 21 E CA 1.544 57.957 56.400 0.022 0.000 0.819 21 E CB -0.150 29.567 29.700 0.028 0.000 0.735 21 E HN 0.263 nan 8.360 nan 0.000 0.469 22 M N 0.134 119.718 119.600 -0.026 0.000 2.098 22 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 22 M C 2.202 178.394 176.300 -0.181 0.000 1.072 22 M CA 1.289 56.438 55.300 -0.251 0.000 1.133 22 M CB 0.106 32.472 32.600 -0.389 0.000 1.344 22 M HN 0.002 nan 8.290 nan 0.000 0.414 23 V N 2.191 122.064 119.914 -0.068 0.000 2.392 23 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 23 V C 2.382 178.558 176.094 0.137 0.000 1.059 23 V CA 2.359 64.693 62.300 0.057 0.000 1.051 23 V CB -1.164 30.686 31.823 0.045 0.000 0.658 23 V HN 0.613 nan 8.190 nan 0.000 0.455 24 K N -0.171 120.271 120.400 0.071 0.000 2.148 24 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 24 K C 1.509 178.122 176.600 0.021 0.000 1.050 24 K CA 1.893 58.219 56.287 0.064 0.000 0.942 24 K CB -0.417 32.095 32.500 0.020 0.000 0.724 24 K HN 0.323 nan 8.250 nan 0.000 0.446 25 D N 1.056 121.458 120.400 0.004 0.000 2.224 25 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 25 D C 1.889 178.153 176.300 -0.060 0.000 0.965 25 D CA 0.597 54.606 54.000 0.014 0.000 0.852 25 D CB 0.002 40.861 40.800 0.099 0.000 0.947 25 D HN 0.202 nan 8.370 nan 0.000 0.494 26 R N -0.323 120.093 120.500 -0.141 0.000 2.193 26 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 26 R C 1.457 177.512 176.300 -0.408 0.000 1.110 26 R CA 1.197 57.135 56.100 -0.271 0.000 0.988 26 R CB -0.008 30.133 30.300 -0.265 0.000 0.871 26 R HN 0.315 nan 8.270 nan 0.000 0.458 27 G N -1.290 107.331 108.800 -0.299 0.000 2.318 27 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.172 27 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.172 27 G C 0.041 174.866 174.900 -0.125 0.000 1.002 27 G CA -0.533 44.444 45.100 -0.205 0.000 0.697 27 G HN 0.252 nan 8.290 nan 0.000 0.483 28 Y N -0.663 119.678 120.300 0.069 0.000 2.240 28 Y HA 0.611 5.160 4.550 -0.000 0.000 0.341 28 Y C 0.412 176.413 175.900 0.168 0.000 1.326 28 Y CA -0.720 57.447 58.100 0.113 0.000 1.569 28 Y CB 0.499 38.999 38.460 0.068 0.000 1.426 28 Y HN 0.070 nan 8.280 nan 0.000 0.587 29 F N 1.795 121.894 119.950 0.248 0.000 2.411 29 F HA 0.629 5.156 4.527 -0.000 0.000 0.352 29 F C -1.159 174.717 175.800 0.128 0.000 1.123 29 F CA -0.730 57.362 58.000 0.153 0.000 1.044 29 F CB 0.260 39.340 39.000 0.133 0.000 1.135 29 F HN 0.179 nan 8.300 nan 0.000 0.461 30 I N 3.738 124.033 120.570 -0.459 0.000 2.842 30 I HA 0.204 4.374 4.170 -0.000 0.000 0.297 30 I C -0.214 175.644 176.117 -0.432 0.000 1.380 30 I CA -0.676 60.431 61.300 -0.320 0.000 1.018 30 I CB 2.614 40.561 38.000 -0.088 0.000 1.311 30 I HN 0.612 nan 8.210 nan 0.000 0.439 31 T N 0.279 114.665 114.554 -0.279 0.000 2.732 31 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 31 T C 0.543 175.179 174.700 -0.106 0.000 0.993 31 T CA 0.078 62.065 62.100 -0.187 0.000 0.966 31 T CB 1.082 69.900 68.868 -0.082 0.000 1.047 31 T HN 0.687 nan 8.240 nan 0.000 0.527 32 Q N -0.798 118.965 119.800 -0.062 0.000 2.402 32 Q HA 0.135 4.475 4.340 -0.000 0.000 0.206 32 Q C 2.079 178.081 176.000 0.003 0.000 0.919 32 Q CA 0.843 56.631 55.803 -0.024 0.000 0.923 32 Q CB -0.064 28.666 28.738 -0.014 0.000 1.048 32 Q HN 0.807 nan 8.270 nan 0.000 0.515 33 E N 0.246 120.448 120.200 0.004 0.000 2.072 33 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 33 E C 1.441 178.067 176.600 0.043 0.000 0.985 33 E CA 1.000 57.416 56.400 0.026 0.000 0.801 33 E CB 0.121 29.835 29.700 0.023 0.000 0.750 33 E HN 0.467 nan 8.360 nan 0.000 0.452 34 E N 0.055 120.270 120.200 0.026 0.000 2.204 34 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 34 E C 1.897 178.542 176.600 0.075 0.000 0.990 34 E CA 0.668 57.093 56.400 0.042 0.000 0.821 34 E CB 0.351 30.045 29.700 -0.010 0.000 0.750 34 E HN 0.036 nan 8.360 nan 0.000 0.477 35 V N 0.589 120.532 119.914 0.048 0.000 2.283 35 V HA -0.130 3.990 4.120 -0.000 0.000 0.239 35 V C 1.258 177.428 176.094 0.126 0.000 1.035 35 V CA 1.288 63.620 62.300 0.053 0.000 1.018 35 V CB -0.289 31.542 31.823 0.013 0.000 0.658 35 V HN 0.141 nan 8.190 nan 0.000 0.459 36 E N 0.904 121.169 120.200 0.109 0.000 2.506 36 E HA -0.025 4.324 4.350 -0.000 0.000 0.210 36 E C 0.206 176.922 176.600 0.192 0.000 1.325 36 E CA -0.196 56.289 56.400 0.143 0.000 1.273 36 E CB -0.451 29.305 29.700 0.093 0.000 1.276 36 E HN 0.333 nan 8.360 nan 0.000 0.442 37 L N 1.634 123.008 121.223 0.251 0.000 2.536 37 L HA 0.171 4.511 4.340 -0.000 0.000 0.282 37 L C -2.346 174.685 176.870 0.268 0.000 1.147 37 L CA -1.654 53.330 54.840 0.241 0.000 0.936 37 L CB 0.198 42.434 42.059 0.295 0.000 1.279 37 L HN -0.133 nan 8.230 nan 0.000 0.461 38 P HA -0.092 nan 4.420 nan 0.000 0.270 38 P C 0.749 177.810 177.300 -0.398 0.000 1.221 38 P CA -0.343 62.784 63.100 0.044 0.000 0.788 38 P CB 0.565 32.278 31.700 0.021 0.000 0.904 39 L N 1.777 122.496 121.223 -0.840 0.000 1.997 39 L HA -0.254 4.085 4.340 -0.000 0.000 0.216 39 L C 2.040 178.591 176.870 -0.532 0.000 1.074 39 L CA 2.032 56.153 54.840 -1.198 0.000 0.763 39 L CB -1.193 40.388 42.059 -0.797 0.000 0.890 39 L HN 0.348 nan 8.230 nan 0.000 0.434 40 E N -0.017 120.007 120.200 -0.294 0.000 2.086 40 E HA -0.299 4.051 4.350 -0.000 0.000 0.205 40 E C 1.873 178.386 176.600 -0.146 0.000 1.027 40 E CA 2.223 58.522 56.400 -0.169 0.000 0.830 40 E CB -0.505 29.130 29.700 -0.109 0.000 0.751 40 E HN 0.683 nan 8.360 nan 0.000 0.456 41 D N -0.796 119.527 120.400 -0.128 0.000 2.323 41 D HA -0.050 4.590 4.640 -0.000 0.000 0.209 41 D C 1.468 177.739 176.300 -0.050 0.000 0.973 41 D CA 0.128 54.082 54.000 -0.077 0.000 0.874 41 D CB -0.224 40.556 40.800 -0.034 0.000 0.930 41 D HN 0.090 nan 8.370 nan 0.000 0.521 42 F N 1.411 121.219 119.950 -0.237 0.000 2.259 42 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 42 F C 1.873 177.574 175.800 -0.165 0.000 1.088 42 F CA 0.981 58.861 58.000 -0.199 0.000 1.358 42 F CB 0.157 38.965 39.000 -0.319 0.000 1.040 42 F HN -0.253 nan 8.300 nan 0.000 0.505 43 K N -0.205 120.078 120.400 -0.195 0.000 2.217 43 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 43 K C 1.949 178.418 176.600 -0.219 0.000 1.051 43 K CA 0.939 57.094 56.287 -0.220 0.000 0.952 43 K CB -0.115 32.304 32.500 -0.135 0.000 0.736 43 K HN 0.322 nan 8.250 nan 0.000 0.453 44 A N 0.318 123.022 122.820 -0.194 0.000 2.044 44 A HA 0.026 4.345 4.320 -0.000 0.000 0.213 44 A C 1.813 179.265 177.584 -0.220 0.000 1.169 44 A CA 0.546 52.480 52.037 -0.172 0.000 0.724 44 A CB 0.045 18.968 19.000 -0.128 0.000 0.840 44 A HN 0.107 nan 8.150 nan 0.000 0.463 45 K N -2.232 118.000 120.400 -0.279 0.000 2.166 45 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 45 K C 1.064 177.312 176.600 -0.587 0.000 1.052 45 K CA 1.071 57.118 56.287 -0.400 0.000 0.969 45 K CB 0.021 32.291 32.500 -0.383 0.000 0.761 45 K HN 0.606 nan 8.250 nan 0.000 0.459 46 Y N -1.060 118.950 120.300 -0.485 0.000 2.589 46 Y HA 0.152 4.702 4.550 -0.000 0.000 0.271 46 Y C 0.930 176.561 175.900 -0.449 0.000 1.107 46 Y CA -0.781 57.002 58.100 -0.529 0.000 1.273 46 Y CB 0.692 38.651 38.460 -0.834 0.000 1.266 46 Y HN -0.094 nan 8.280 nan 0.000 0.504 47 C N 2.416 121.518 119.300 -0.330 0.000 2.703 47 C HA 0.055 4.515 4.460 -0.000 0.000 0.411 47 C C 0.842 175.746 174.990 -0.143 0.000 1.290 47 C CA -0.260 58.624 59.018 -0.223 0.000 2.054 47 C CB -0.584 27.030 27.740 -0.211 0.000 2.732 47 C HN 0.592 nan 8.230 nan 0.000 0.650 48 D N 0.397 120.739 120.400 -0.096 0.000 2.539 48 D HA 0.206 4.846 4.640 -0.000 0.000 0.280 48 D C 1.229 177.494 176.300 -0.058 0.000 1.208 48 D CA -0.091 53.869 54.000 -0.067 0.000 1.088 48 D CB 0.285 41.059 40.800 -0.043 0.000 1.149 48 D HN 0.361 nan 8.370 nan 0.000 0.596 49 S N -1.241 114.434 115.700 -0.043 0.000 2.389 49 S HA -0.292 4.178 4.470 -0.000 0.000 0.231 49 S C 1.729 176.309 174.600 -0.034 0.000 1.052 49 S CA 2.053 60.231 58.200 -0.037 0.000 1.053 49 S CB -0.506 62.679 63.200 -0.026 0.000 0.886 49 S HN 0.553 nan 8.310 nan 0.000 0.456 50 M N -0.155 119.426 119.600 -0.031 0.000 2.257 50 M HA 0.301 4.781 4.480 -0.000 0.000 0.260 50 M C 1.106 177.388 176.300 -0.030 0.000 1.102 50 M CA 1.874 57.159 55.300 -0.025 0.000 1.169 50 M CB 0.289 32.879 32.600 -0.017 0.000 1.323 50 M HN 0.357 nan 8.290 nan 0.000 0.447 51 G N 0.926 109.705 108.800 -0.035 0.000 2.500 51 G HA2 0.069 4.029 3.960 -0.000 0.000 0.227 51 G HA3 0.069 4.029 3.960 -0.000 0.000 0.227 51 G C -0.560 174.323 174.900 -0.028 0.000 1.157 51 G CA -0.639 44.439 45.100 -0.036 0.000 0.945 51 G HN 0.401 nan 8.290 nan 0.000 0.518 52 R N -0.084 120.396 120.500 -0.034 0.000 2.867 52 R HA 0.674 5.014 4.340 -0.000 0.000 0.268 52 R C -2.849 173.427 176.300 -0.039 0.000 1.014 52 R CA -1.994 54.093 56.100 -0.021 0.000 0.946 52 R CB 2.697 32.992 30.300 -0.009 0.000 1.208 52 R HN 0.060 nan 8.270 nan 0.000 0.477 53 P HA 0.112 nan 4.420 nan 0.000 0.291 53 P C -1.326 175.953 177.300 -0.035 0.000 1.340 53 P CA -0.570 62.504 63.100 -0.043 0.000 0.799 53 P CB 1.243 32.951 31.700 0.014 0.000 0.917 54 Q N 3.187 122.954 119.800 -0.056 0.000 2.389 54 Q HA 0.159 4.499 4.340 -0.000 0.000 0.244 54 Q C 1.208 177.189 176.000 -0.032 0.000 1.056 54 Q CA 0.123 55.912 55.803 -0.023 0.000 0.908 54 Q CB 0.239 28.969 28.738 -0.013 0.000 1.273 54 Q HN 0.266 nan 8.270 nan 0.000 0.471 55 R N 2.329 122.825 120.500 -0.007 0.000 2.057 55 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 55 R C 1.249 177.554 176.300 0.009 0.000 1.136 55 R CA 1.042 57.137 56.100 -0.008 0.000 0.952 55 R CB 0.028 30.385 30.300 0.095 0.000 0.848 55 R HN 0.452 nan 8.270 nan 0.000 0.430 56 K N 0.544 120.976 120.400 0.054 0.000 2.442 56 K HA -0.155 4.165 4.320 -0.000 0.000 0.200 56 K C 1.876 178.529 176.600 0.088 0.000 1.045 56 K CA 0.945 57.274 56.287 0.071 0.000 0.937 56 K CB -0.035 32.509 32.500 0.073 0.000 0.757 56 K HN 0.136 nan 8.250 nan 0.000 0.474 57 M N -0.204 119.441 119.600 0.075 0.000 2.349 57 M HA -0.063 4.417 4.480 -0.000 0.000 0.266 57 M C 1.772 178.214 176.300 0.236 0.000 1.076 57 M CA 1.130 56.521 55.300 0.151 0.000 1.126 57 M CB 0.194 32.887 32.600 0.154 0.000 1.392 57 M HN 0.118 nan 8.290 nan 0.000 0.440 58 M N -0.761 118.807 119.600 -0.053 0.000 2.132 58 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 58 M C 0.751 177.123 176.300 0.120 0.000 1.065 58 M CA 0.619 55.736 55.300 -0.304 0.000 1.122 58 M CB -0.374 31.691 32.600 -0.891 0.000 1.365 58 M HN -0.005 nan 8.290 nan 0.000 0.411 59 S N 2.511 118.240 115.700 0.048 0.000 2.980 59 S HA -0.060 4.410 4.470 -0.000 0.000 0.324 59 S C -0.130 174.326 174.600 -0.240 0.000 0.784 59 S CA 0.240 58.357 58.200 -0.138 0.000 2.221 59 S CB -1.603 61.564 63.200 -0.054 0.000 1.225 59 S HN 0.298 nan 8.310 nan 0.000 0.692 60 F N 0.677 120.417 119.950 -0.351 0.000 2.535 60 F HA 0.793 5.319 4.527 -0.000 0.000 0.367 60 F C -0.058 175.495 175.800 -0.411 0.000 1.096 60 F CA -1.513 56.369 58.000 -0.196 0.000 1.088 60 F CB 0.905 39.941 39.000 0.060 0.000 1.387 60 F HN 0.319 nan 8.300 nan 0.000 0.494 61 Q N 1.158 121.024 119.800 0.110 0.000 2.501 61 Q HA 0.865 5.204 4.340 -0.000 0.000 0.288 61 Q C -2.062 174.057 176.000 0.200 0.000 1.051 61 Q CA -1.308 54.496 55.803 0.003 0.000 0.788 61 Q CB 2.275 31.221 28.738 0.346 0.000 1.469 61 Q HN 1.198 nan 8.270 nan 0.000 0.416 62 A N 1.111 123.938 122.820 0.011 0.000 2.574 62 A HA 0.655 4.974 4.320 -0.000 0.000 0.297 62 A C -1.620 175.912 177.584 -0.087 0.000 1.062 62 A CA -0.759 51.324 52.037 0.076 0.000 0.686 62 A CB 1.665 20.769 19.000 0.173 0.000 1.285 62 A HN 0.802 nan 8.150 nan 0.000 0.403 63 N N 0.422 119.163 118.700 0.069 0.000 2.619 63 N HA 0.629 5.369 4.740 -0.000 0.000 0.294 63 N C -2.722 172.951 175.510 0.272 0.000 1.279 63 N CA -1.812 51.299 53.050 0.100 0.000 0.867 63 N CB 1.734 40.287 38.487 0.111 0.000 1.329 63 N HN 0.374 nan 8.380 nan 0.000 0.557 64 P HA -0.002 nan 4.420 nan 0.000 0.271 64 P C -0.520 176.944 177.300 0.272 0.000 1.244 64 P CA -0.028 63.291 63.100 0.364 0.000 0.793 64 P CB 0.222 32.078 31.700 0.259 0.000 0.984 65 T N -2.223 112.510 114.554 0.298 0.000 2.743 65 T HA 0.188 4.538 4.350 -0.000 0.000 0.293 65 T C 1.023 175.811 174.700 0.146 0.000 0.945 65 T CA -0.373 61.884 62.100 0.261 0.000 1.030 65 T CB 0.067 69.180 68.868 0.408 0.000 0.912 65 T HN 0.295 nan 8.240 nan 0.000 0.483 66 E N 1.951 122.192 120.200 0.069 0.000 2.253 66 E HA -0.237 4.112 4.350 -0.000 0.000 0.202 66 E C 1.778 178.417 176.600 0.065 0.000 1.014 66 E CA 1.565 57.998 56.400 0.056 0.000 0.823 66 E CB -0.022 29.690 29.700 0.020 0.000 0.736 66 E HN 0.946 nan 8.360 nan 0.000 0.478 67 E N -0.172 120.073 120.200 0.075 0.000 2.208 67 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 67 E C 1.518 178.154 176.600 0.061 0.000 1.014 67 E CA 1.472 57.911 56.400 0.064 0.000 0.819 67 E CB 0.032 29.781 29.700 0.083 0.000 0.735 67 E HN 0.143 nan 8.360 nan 0.000 0.469 68 S N 0.053 115.815 115.700 0.104 0.000 2.425 68 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 68 S C 1.660 176.339 174.600 0.133 0.000 1.024 68 S CA 0.453 58.745 58.200 0.154 0.000 0.951 68 S CB 0.066 63.382 63.200 0.193 0.000 0.796 68 S HN 0.325 nan 8.310 nan 0.000 0.498 69 I N 1.696 122.326 120.570 0.100 0.000 3.083 69 I HA 0.003 4.173 4.170 -0.000 0.000 0.273 69 I C 2.148 178.278 176.117 0.022 0.000 1.297 69 I CA 0.687 62.033 61.300 0.076 0.000 1.452 69 I CB -1.479 36.561 38.000 0.067 0.000 1.078 69 I HN 0.249 nan 8.210 nan 0.000 0.484 70 S N 0.592 116.287 115.700 -0.008 0.000 2.406 70 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 70 S C 1.975 176.498 174.600 -0.128 0.000 1.030 70 S CA 1.020 59.190 58.200 -0.049 0.000 0.958 70 S CB 0.337 63.514 63.200 -0.038 0.000 0.811 70 S HN 0.426 nan 8.310 nan 0.000 0.489 71 K N -0.734 119.516 120.400 -0.249 0.000 2.225 71 K HA 0.219 4.539 4.320 -0.000 0.000 0.204 71 K C -0.603 175.661 176.600 -0.561 0.000 1.047 71 K CA 0.372 56.343 56.287 -0.528 0.000 0.970 71 K CB 0.228 32.176 32.500 -0.920 0.000 0.939 71 K HN 0.282 nan 8.250 nan 0.000 0.472 72 F N 1.739 121.693 119.950 0.007 0.000 2.293 72 F HA 0.291 4.817 4.527 -0.000 0.000 0.370 72 F C -2.078 173.733 175.800 0.019 0.000 1.090 72 F CA -2.424 55.581 58.000 0.008 0.000 1.133 72 F CB 1.291 40.288 39.000 -0.004 0.000 1.360 72 F HN -0.048 nan 8.300 nan 0.000 0.489 73 P HA -0.031 nan 4.420 nan 0.000 0.236 73 P C 0.632 177.998 177.300 0.110 0.000 1.177 73 P CA 0.896 64.055 63.100 0.098 0.000 0.773 73 P CB 0.376 32.111 31.700 0.057 0.000 0.878 74 D N -1.079 119.399 120.400 0.129 0.000 2.333 74 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 74 D C 0.993 177.364 176.300 0.118 0.000 0.984 74 D CA 0.238 54.302 54.000 0.107 0.000 0.873 74 D CB -0.144 40.712 40.800 0.092 0.000 0.935 74 D HN 0.244 nan 8.370 nan 0.000 0.521 75 M N 0.449 120.135 119.600 0.144 0.000 2.228 75 M HA 0.328 4.808 4.480 -0.000 0.000 0.351 75 M C 0.610 177.027 176.300 0.196 0.000 1.233 75 M CA 0.629 56.022 55.300 0.155 0.000 1.129 75 M CB 0.883 33.552 32.600 0.115 0.000 1.604 75 M HN 0.080 nan 8.290 nan 0.000 0.457 76 G N 1.557 110.497 108.800 0.233 0.000 3.645 76 G HA2 0.039 3.999 3.960 -0.000 0.000 0.122 76 G HA3 0.039 3.999 3.960 -0.000 0.000 0.122 76 G C -0.825 174.184 174.900 0.183 0.000 1.252 76 G CA -0.204 45.024 45.100 0.214 0.000 1.225 76 G HN 0.628 nan 8.290 nan 0.000 0.541 77 S N 1.624 117.434 115.700 0.184 0.000 3.024 77 S HA 0.489 4.959 4.470 -0.000 0.000 0.316 77 S C -0.268 174.355 174.600 0.038 0.000 1.197 77 S CA 0.014 58.361 58.200 0.244 0.000 1.097 77 S CB 0.384 63.858 63.200 0.458 0.000 1.471 77 S HN 0.575 nan 8.310 nan 0.000 0.543 78 L N 4.201 125.290 121.223 -0.224 0.000 2.329 78 L HA 0.772 5.112 4.340 -0.000 0.000 0.279 78 L C -1.037 175.536 176.870 -0.495 0.000 1.014 78 L CA -0.535 54.047 54.840 -0.431 0.000 0.814 78 L CB 1.312 42.895 42.059 -0.793 0.000 1.257 78 L HN 0.797 nan 8.230 nan 0.000 0.424 79 W N 6.687 127.547 121.300 -0.733 0.000 3.129 79 W HA 0.644 5.304 4.660 -0.000 0.000 0.333 79 W C -2.321 173.937 176.519 -0.436 0.000 1.141 79 W CA -0.717 56.211 57.345 -0.696 0.000 1.224 79 W CB 1.792 30.578 29.460 -1.123 0.000 1.393 79 W HN 0.342 nan 8.180 nan 0.000 0.499 80 V N 3.915 123.058 119.914 -1.286 0.000 2.581 80 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 80 V C -0.744 174.563 176.094 -1.313 0.000 1.041 80 V CA -0.663 60.985 62.300 -1.087 0.000 0.907 80 V CB 1.671 32.912 31.823 -0.970 0.000 0.994 80 V HN 0.563 nan 8.190 nan 0.000 0.442 81 E N 2.205 121.965 120.200 -0.734 0.000 2.278 81 E HA 0.592 4.942 4.350 -0.000 0.000 0.272 81 E C -1.768 174.665 176.600 -0.277 0.000 0.890 81 E CA -0.494 55.574 56.400 -0.552 0.000 0.770 81 E CB 1.562 30.800 29.700 -0.769 0.000 1.212 81 E HN 0.422 nan 8.360 nan 0.000 0.415 82 F N 2.039 121.840 119.950 -0.249 0.000 2.380 82 F HA 0.587 5.114 4.527 -0.000 0.000 0.319 82 F C 0.039 175.813 175.800 -0.043 0.000 1.113 82 F CA -0.545 57.396 58.000 -0.097 0.000 1.056 82 F CB 1.482 40.443 39.000 -0.065 0.000 1.289 82 F HN 0.442 nan 8.300 nan 0.000 0.515 83 C N 1.480 120.891 119.300 0.185 0.000 2.609 83 C HA 0.311 4.771 4.460 -0.000 0.000 0.313 83 C C 0.767 175.835 174.990 0.129 0.000 1.175 83 C CA -0.704 58.404 59.018 0.150 0.000 1.434 83 C CB 0.924 28.776 27.740 0.187 0.000 2.005 83 C HN 0.819 nan 8.230 nan 0.000 0.471 84 D N 1.072 121.534 120.400 0.103 0.000 2.271 84 D HA 0.020 4.660 4.640 -0.000 0.000 0.206 84 D C 0.279 176.619 176.300 0.067 0.000 0.967 84 D CA 0.849 54.898 54.000 0.081 0.000 0.867 84 D CB 0.470 41.310 40.800 0.066 0.000 0.960 84 D HN 0.691 nan 8.370 nan 0.000 0.509 85 E N 1.408 121.649 120.200 0.068 0.000 2.313 85 E HA 0.065 4.415 4.350 -0.000 0.000 0.276 85 E C -1.475 175.150 176.600 0.042 0.000 1.031 85 E CA -1.380 55.051 56.400 0.052 0.000 0.857 85 E CB 1.306 31.038 29.700 0.053 0.000 1.040 85 E HN 0.019 nan 8.360 nan 0.000 0.408 86 P HA -0.106 nan 4.420 nan 0.000 0.218 86 P C 0.362 177.669 177.300 0.011 0.000 1.152 86 P CA 0.764 63.881 63.100 0.028 0.000 0.826 86 P CB 0.364 32.078 31.700 0.025 0.000 0.790 87 S N 0.646 116.351 115.700 0.008 0.000 2.409 87 S HA 0.288 4.758 4.470 -0.000 0.000 0.308 87 S C -0.071 174.520 174.600 -0.015 0.000 1.080 87 S CA -0.589 57.607 58.200 -0.006 0.000 1.081 87 S CB -0.584 62.619 63.200 0.005 0.000 1.009 87 S HN -0.198 nan 8.310 nan 0.000 0.502 88 V N 6.189 126.065 119.914 -0.063 0.000 2.192 88 V HA 0.447 4.567 4.120 -0.000 0.000 0.264 88 V C 1.279 177.334 176.094 -0.065 0.000 1.155 88 V CA -0.479 61.768 62.300 -0.088 0.000 1.005 88 V CB 0.006 31.667 31.823 -0.270 0.000 1.201 88 V HN 0.850 nan 8.190 nan 0.000 0.468 89 G N 1.220 110.015 108.800 -0.008 0.000 2.516 89 G HA2 0.280 4.239 3.960 -0.000 0.000 0.276 89 G HA3 0.280 4.239 3.960 -0.000 0.000 0.276 89 G C 0.866 175.779 174.900 0.023 0.000 1.390 89 G CA -0.082 45.018 45.100 -0.000 0.000 1.050 89 G HN 0.370 nan 8.290 nan 0.000 0.519 90 V N -0.535 119.393 119.914 0.024 0.000 3.630 90 V HA 0.153 4.273 4.120 -0.000 0.000 0.273 90 V C 2.061 178.187 176.094 0.053 0.000 1.248 90 V CA 1.326 63.648 62.300 0.037 0.000 1.170 90 V CB -0.699 31.138 31.823 0.023 0.000 0.899 90 V HN 0.682 nan 8.190 nan 0.000 0.457 91 K N -0.738 119.696 120.400 0.057 0.000 2.244 91 K HA 0.038 4.358 4.320 -0.000 0.000 0.200 91 K C 1.856 178.509 176.600 0.090 0.000 1.052 91 K CA 1.345 57.669 56.287 0.063 0.000 0.980 91 K CB 0.164 32.693 32.500 0.049 0.000 0.838 91 K HN 0.522 nan 8.250 nan 0.000 0.481 92 T N 0.951 115.574 114.554 0.114 0.000 3.043 92 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 92 T C 1.561 176.398 174.700 0.229 0.000 1.094 92 T CA 0.506 62.705 62.100 0.164 0.000 1.127 92 T CB 0.034 69.014 68.868 0.187 0.000 0.905 92 T HN 0.055 nan 8.240 nan 0.000 0.490 93 M N 1.308 121.039 119.600 0.220 0.000 2.254 93 M HA 0.107 4.587 4.480 -0.000 0.000 0.265 93 M C 1.752 178.149 176.300 0.161 0.000 1.066 93 M CA 1.450 56.899 55.300 0.248 0.000 1.123 93 M CB -0.229 32.485 32.600 0.190 0.000 1.388 93 M HN -0.181 nan 8.290 nan 0.000 0.425 94 K N -0.814 119.657 120.400 0.118 0.000 2.432 94 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 94 K C 1.601 178.257 176.600 0.094 0.000 1.038 94 K CA 1.321 57.658 56.287 0.084 0.000 0.986 94 K CB -0.272 32.265 32.500 0.061 0.000 0.782 94 K HN 0.429 nan 8.250 nan 0.000 0.485 95 T N 0.537 115.172 114.554 0.134 0.000 2.896 95 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 95 T C 1.358 176.191 174.700 0.221 0.000 1.050 95 T CA 0.703 62.893 62.100 0.150 0.000 1.140 95 T CB -0.142 68.814 68.868 0.147 0.000 0.877 95 T HN 0.112 nan 8.240 nan 0.000 0.457 96 F N 1.333 121.281 119.950 -0.003 0.000 2.505 96 F HA 0.290 4.817 4.527 -0.000 0.000 0.289 96 F C 2.074 177.869 175.800 -0.007 0.000 1.101 96 F CA -0.599 57.371 58.000 -0.049 0.000 1.446 96 F CB -0.729 38.091 39.000 -0.300 0.000 1.123 96 F HN -0.145 nan 8.300 nan 0.000 0.564 97 V N 1.078 120.954 119.914 -0.063 0.000 2.317 97 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 97 V C 2.494 178.531 176.094 -0.095 0.000 1.065 97 V CA 1.882 64.106 62.300 -0.127 0.000 1.049 97 V CB -0.607 31.195 31.823 -0.035 0.000 0.651 97 V HN 0.272 nan 8.190 nan 0.000 0.450 98 I N -0.708 119.854 120.570 -0.015 0.000 2.406 98 I HA -0.176 3.994 4.170 -0.000 0.000 0.249 98 I C 2.314 178.424 176.117 -0.011 0.000 1.122 98 I CA 1.916 63.207 61.300 -0.015 0.000 1.431 98 I CB -1.515 36.488 38.000 0.005 0.000 1.087 98 I HN 0.490 nan 8.210 nan 0.000 0.424 99 H N 1.133 120.185 119.070 -0.031 0.000 2.357 99 H HA -0.188 4.367 4.556 -0.000 0.000 0.296 99 H C 2.255 177.502 175.328 -0.135 0.000 1.108 99 H CA 2.224 58.262 56.048 -0.017 0.000 1.273 99 H CB 0.134 30.032 29.762 0.226 0.000 1.367 99 H HN 0.255 nan 8.280 nan 0.000 0.498 100 I N -0.439 120.152 120.570 0.035 0.000 2.494 100 I HA -0.136 4.034 4.170 -0.000 0.000 0.250 100 I C 2.573 178.620 176.117 -0.117 0.000 1.112 100 I CA 0.831 62.144 61.300 0.021 0.000 1.438 100 I CB -0.203 37.805 38.000 0.014 0.000 1.111 100 I HN 0.332 nan 8.210 nan 0.000 0.431 101 Q N 1.573 121.304 119.800 -0.115 0.000 2.197 101 Q HA -0.287 4.053 4.340 -0.000 0.000 0.207 101 Q C 1.861 177.771 176.000 -0.150 0.000 0.984 101 Q CA 2.005 57.740 55.803 -0.113 0.000 0.869 101 Q CB -0.068 28.619 28.738 -0.086 0.000 0.906 101 Q HN 0.490 nan 8.270 nan 0.000 0.426 102 E N -0.239 119.850 120.200 -0.185 0.000 2.033 102 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 102 E C 1.447 177.857 176.600 -0.316 0.000 0.979 102 E CA 0.675 56.944 56.400 -0.218 0.000 0.802 102 E CB 0.129 29.699 29.700 -0.217 0.000 0.763 102 E HN 0.249 nan 8.360 nan 0.000 0.449 103 K N 0.718 120.837 120.400 -0.468 0.000 2.574 103 K HA -0.063 4.257 4.320 -0.000 0.000 0.193 103 K C -0.071 176.017 176.600 -0.853 0.000 1.035 103 K CA 0.238 56.077 56.287 -0.746 0.000 0.982 103 K CB -0.303 31.531 32.500 -1.110 0.000 0.795 103 K HN 0.158 nan 8.250 nan 0.000 0.491 104 N N 0.084 118.474 118.700 -0.517 0.000 2.696 104 N HA -0.204 4.536 4.740 -0.000 0.000 0.256 104 N C -0.501 174.843 175.510 -0.276 0.000 1.031 104 N CA -0.028 52.831 53.050 -0.319 0.000 0.730 104 N CB -0.910 37.445 38.487 -0.220 0.000 0.894 104 N HN 0.127 nan 8.380 nan 0.000 0.544 105 F N -0.421 119.495 119.950 -0.056 0.000 2.261 105 F HA 0.319 4.845 4.527 -0.000 0.000 0.228 105 F C 1.938 177.727 175.800 -0.017 0.000 0.816 105 F CA -0.152 57.831 58.000 -0.028 0.000 1.114 105 F CB 0.216 39.204 39.000 -0.021 0.000 2.090 105 F HN 0.129 nan 8.300 nan 0.000 0.634 106 Q N -1.442 118.507 119.800 0.249 0.000 2.451 106 Q HA 0.134 4.474 4.340 -0.000 0.000 0.216 106 Q C -0.842 175.198 176.000 0.068 0.000 0.746 106 Q CA 0.267 56.142 55.803 0.119 0.000 0.940 106 Q CB 1.552 30.355 28.738 0.109 0.000 1.311 106 Q HN 0.542 nan 8.270 nan 0.000 0.481 107 T N 0.332 114.911 114.554 0.042 0.000 2.823 107 T HA 0.667 5.017 4.350 -0.000 0.000 0.279 107 T C -0.219 174.435 174.700 -0.075 0.000 0.998 107 T CA -0.550 61.537 62.100 -0.021 0.000 0.994 107 T CB 1.759 70.618 68.868 -0.015 0.000 0.960 107 T HN 0.225 nan 8.240 nan 0.000 0.448 108 G N 2.085 110.828 108.800 -0.095 0.000 2.609 108 G HA2 0.615 4.575 3.960 -0.000 0.000 0.308 108 G HA3 0.615 4.575 3.960 -0.000 0.000 0.308 108 G C -0.974 173.857 174.900 -0.116 0.000 1.369 108 G CA -0.616 44.419 45.100 -0.108 0.000 0.958 108 G HN 0.630 nan 8.290 nan 0.000 0.499 109 I N 2.915 123.428 120.570 -0.094 0.000 2.390 109 I HA 0.304 4.474 4.170 -0.000 0.000 0.283 109 I C -1.072 175.025 176.117 -0.034 0.000 1.016 109 I CA -1.129 60.053 61.300 -0.197 0.000 1.151 109 I CB 1.169 38.961 38.000 -0.346 0.000 1.293 109 I HN 0.255 nan 8.210 nan 0.000 0.458 110 F N 6.907 126.798 119.950 -0.098 0.000 2.405 110 F HA 0.345 4.871 4.527 -0.000 0.000 0.355 110 F C 0.387 176.078 175.800 -0.182 0.000 1.121 110 F CA -0.952 57.023 58.000 -0.040 0.000 1.112 110 F CB 1.387 40.472 39.000 0.141 0.000 1.126 110 F HN 0.092 nan 8.300 nan 0.000 0.481 111 V N 8.177 128.084 119.914 -0.012 0.000 2.180 111 V HA 0.094 4.214 4.120 -0.000 0.000 0.265 111 V C -0.453 175.470 176.094 -0.284 0.000 1.214 111 V CA -0.804 61.254 62.300 -0.404 0.000 1.130 111 V CB -1.613 29.522 31.823 -1.146 0.000 1.266 111 V HN 0.530 nan 8.190 nan 0.000 0.473 112 Y N 0.885 121.025 120.300 -0.266 0.000 2.336 112 Y HA 0.421 4.971 4.550 -0.000 0.000 0.331 112 Y C 1.359 177.164 175.900 -0.158 0.000 1.211 112 Y CA -0.635 57.287 58.100 -0.297 0.000 1.346 112 Y CB 0.745 38.899 38.460 -0.511 0.000 1.271 112 Y HN 0.523 nan 8.280 nan 0.000 0.538 113 Q N 0.238 120.049 119.800 0.019 0.000 2.378 113 Q HA 0.153 4.493 4.340 -0.000 0.000 0.216 113 Q C -0.004 176.029 176.000 0.054 0.000 0.892 113 Q CA 0.422 56.218 55.803 -0.010 0.000 0.931 113 Q CB 0.239 28.991 28.738 0.024 0.000 1.086 113 Q HN 0.734 nan 8.270 nan 0.000 0.528 114 N N 0.559 119.353 118.700 0.157 0.000 2.782 114 N HA 0.091 4.831 4.740 -0.000 0.000 0.244 114 N C -0.713 174.901 175.510 0.173 0.000 1.029 114 N CA 1.131 54.253 53.050 0.121 0.000 0.999 114 N CB 0.827 39.349 38.487 0.058 0.000 1.634 114 N HN 0.419 nan 8.380 nan 0.000 0.478 115 N N -0.413 118.358 118.700 0.118 0.000 4.046 115 N HA 0.094 4.834 4.740 -0.000 0.000 0.217 115 N C -1.871 173.390 175.510 -0.416 0.000 1.317 115 N CA -0.502 52.480 53.050 -0.113 0.000 0.871 115 N CB 0.706 39.166 38.487 -0.045 0.000 1.461 115 N HN -0.206 nan 8.380 nan 0.000 0.489 116 I N 1.012 121.273 120.570 -0.515 0.000 2.392 116 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 116 I C 0.796 176.789 176.117 -0.206 0.000 0.985 116 I CA -0.305 60.742 61.300 -0.422 0.000 1.221 116 I CB 1.170 38.896 38.000 -0.457 0.000 1.366 116 I HN 0.740 nan 8.210 nan 0.000 0.467 117 T N 3.519 117.987 114.554 -0.144 0.000 2.780 117 T HA 0.265 4.615 4.350 -0.000 0.000 0.294 117 T C -1.660 173.003 174.700 -0.062 0.000 0.949 117 T CA -1.580 60.472 62.100 -0.080 0.000 1.074 117 T CB 1.066 69.903 68.868 -0.052 0.000 0.910 117 T HN 0.355 nan 8.240 nan 0.000 0.501 118 P HA -0.189 nan 4.420 nan 0.000 0.222 118 P C 1.550 178.838 177.300 -0.020 0.000 1.154 118 P CA 1.151 64.233 63.100 -0.031 0.000 0.874 118 P CB -0.002 31.685 31.700 -0.022 0.000 0.787 119 S N -1.696 113.994 115.700 -0.016 0.000 2.470 119 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 119 S C 1.908 176.508 174.600 -0.000 0.000 1.006 119 S CA 0.729 58.925 58.200 -0.006 0.000 0.934 119 S CB -0.509 62.690 63.200 -0.002 0.000 0.778 119 S HN 0.165 nan 8.310 nan 0.000 0.517 120 A N 0.964 123.780 122.820 -0.007 0.000 2.066 120 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 120 A C 1.988 179.579 177.584 0.012 0.000 1.157 120 A CA 0.771 52.813 52.037 0.008 0.000 0.670 120 A CB -0.427 18.570 19.000 -0.005 0.000 0.804 120 A HN 0.455 nan 8.150 nan 0.000 0.453 121 M N -1.190 118.405 119.600 -0.008 0.000 2.229 121 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 121 M C 1.728 178.035 176.300 0.012 0.000 1.063 121 M CA 1.287 56.587 55.300 -0.000 0.000 1.114 121 M CB -0.164 32.429 32.600 -0.011 0.000 1.387 121 M HN 0.153 nan 8.290 nan 0.000 0.420 122 K N 0.325 120.731 120.400 0.010 0.000 2.589 122 K HA 0.044 4.363 4.320 -0.000 0.000 0.192 122 K C -0.128 176.481 176.600 0.015 0.000 1.029 122 K CA 0.516 56.809 56.287 0.011 0.000 1.031 122 K CB 0.079 32.584 32.500 0.008 0.000 0.821 122 K HN 0.107 nan 8.250 nan 0.000 0.502 123 L N 0.685 121.922 121.223 0.023 0.000 2.839 123 L HA 0.200 4.540 4.340 -0.000 0.000 0.259 123 L C 0.147 177.035 176.870 0.030 0.000 1.369 123 L CA 0.117 54.972 54.840 0.026 0.000 0.845 123 L CB 0.772 42.852 42.059 0.035 0.000 1.181 123 L HN -0.106 nan 8.230 nan 0.000 0.529 124 V N 0.502 120.430 119.914 0.023 0.000 3.103 124 V HA 0.157 4.277 4.120 -0.000 0.000 0.229 124 V C -1.537 174.562 176.094 0.008 0.000 1.304 124 V CA 0.319 62.632 62.300 0.021 0.000 1.298 124 V CB 0.343 32.187 31.823 0.034 0.000 1.093 124 V HN 0.351 nan 8.190 nan 0.000 0.489 125 P HA 0.184 nan 4.420 nan 0.000 0.218 125 P C 0.538 177.839 177.300 0.002 0.000 1.826 125 P CA 0.526 63.629 63.100 0.006 0.000 0.946 125 P CB 0.055 31.760 31.700 0.009 0.000 1.728 126 S N -0.317 115.382 115.700 -0.002 0.000 2.523 126 S HA 0.092 4.562 4.470 -0.000 0.000 0.217 126 S C 1.017 175.611 174.600 -0.010 0.000 0.996 126 S CA -0.340 57.858 58.200 -0.004 0.000 0.921 126 S CB -0.294 62.905 63.200 -0.002 0.000 0.829 126 S HN 0.218 nan 8.310 nan 0.000 0.495 127 I N 0.390 120.951 120.570 -0.014 0.000 2.886 127 I HA 0.554 4.724 4.170 -0.000 0.000 0.311 127 I C -3.388 172.720 176.117 -0.014 0.000 1.287 127 I CA -2.541 58.747 61.300 -0.019 0.000 0.995 127 I CB -0.618 37.362 38.000 -0.032 0.000 1.962 127 I HN -0.191 nan 8.210 nan 0.000 0.586 128 P HA 0.292 nan 4.420 nan 0.000 0.267 128 P C -1.700 175.597 177.300 -0.006 0.000 1.205 128 P CA -0.384 62.714 63.100 -0.005 0.000 0.765 128 P CB 0.293 31.992 31.700 -0.002 0.000 0.828 129 P HA 0.133 nan 4.420 nan 0.000 0.220 129 P C 0.116 177.419 177.300 0.005 0.000 1.154 129 P CA 0.299 63.401 63.100 0.004 0.000 0.837 129 P CB -0.063 31.643 31.700 0.009 0.000 0.815 130 A N 0.567 123.389 122.820 0.004 0.000 2.587 130 A HA 0.335 4.655 4.320 -0.000 0.000 0.233 130 A C 0.143 177.726 177.584 -0.003 0.000 1.049 130 A CA 0.787 52.830 52.037 0.009 0.000 0.754 130 A CB -0.606 18.402 19.000 0.013 0.000 0.977 130 A HN 0.282 nan 8.150 nan 0.000 0.509 131 T N 1.839 116.392 114.554 -0.002 0.000 2.912 131 T HA 0.615 4.965 4.350 -0.000 0.000 0.299 131 T C -0.482 174.201 174.700 -0.028 0.000 1.052 131 T CA -0.207 61.886 62.100 -0.012 0.000 0.996 131 T CB 1.172 70.039 68.868 -0.001 0.000 1.070 131 T HN 0.481 nan 8.240 nan 0.000 0.465 132 I N 1.835 122.383 120.570 -0.037 0.000 2.530 132 I HA 0.470 4.640 4.170 -0.000 0.000 0.297 132 I C -0.107 175.988 176.117 -0.037 0.000 1.011 132 I CA -0.842 60.423 61.300 -0.057 0.000 1.107 132 I CB 2.094 40.047 38.000 -0.079 0.000 1.285 132 I HN 0.600 nan 8.210 nan 0.000 0.436 133 E N 2.238 122.380 120.200 -0.098 0.000 2.227 133 E HA 0.500 4.850 4.350 -0.000 0.000 0.268 133 E C -0.772 175.719 176.600 -0.181 0.000 0.907 133 E CA -0.834 55.481 56.400 -0.141 0.000 0.786 133 E CB 2.302 31.826 29.700 -0.293 0.000 1.191 133 E HN 0.468 nan 8.360 nan 0.000 0.411 134 T N 2.299 116.861 114.554 0.013 0.000 2.991 134 T HA 0.428 4.778 4.350 -0.000 0.000 0.347 134 T C -1.506 173.505 174.700 0.518 0.000 1.122 134 T CA -0.677 61.558 62.100 0.224 0.000 1.062 134 T CB -0.171 68.841 68.868 0.239 0.000 1.043 134 T HN 0.199 nan 8.240 nan 0.000 0.491 135 F N 3.575 123.591 119.950 0.111 0.000 2.421 135 F HA 0.523 5.050 4.527 -0.000 0.000 0.337 135 F C 0.908 176.326 175.800 -0.636 0.000 1.105 135 F CA -2.050 55.883 58.000 -0.112 0.000 1.049 135 F CB 0.911 39.826 39.000 -0.142 0.000 1.139 135 F HN 0.467 nan 8.300 nan 0.000 0.479 136 N N 1.505 119.889 118.700 -0.525 0.000 2.317 136 N HA 0.012 4.752 4.740 -0.000 0.000 0.245 136 N C 0.823 176.040 175.510 -0.488 0.000 1.294 136 N CA 0.167 52.667 53.050 -0.916 0.000 0.924 136 N CB 0.786 39.060 38.487 -0.355 0.000 1.186 136 N HN 0.645 nan 8.380 nan 0.000 0.495 137 E N 0.123 120.095 120.200 -0.380 0.000 2.216 137 E HA 0.061 4.411 4.350 -0.000 0.000 0.192 137 E C 1.197 177.727 176.600 -0.117 0.000 0.973 137 E CA 0.316 56.596 56.400 -0.200 0.000 0.851 137 E CB 0.021 29.642 29.700 -0.131 0.000 0.804 137 E HN 0.648 nan 8.360 nan 0.000 0.477 138 A N 1.254 124.008 122.820 -0.110 0.000 2.168 138 A HA 0.086 4.405 4.320 -0.000 0.000 0.215 138 A C 2.182 179.711 177.584 -0.091 0.000 1.152 138 A CA 1.106 53.097 52.037 -0.077 0.000 0.716 138 A CB -0.215 18.752 19.000 -0.056 0.000 0.794 138 A HN 0.222 nan 8.150 nan 0.000 0.465 139 A N -0.792 121.954 122.820 -0.122 0.000 2.169 139 A HA 0.376 4.696 4.320 -0.000 0.000 0.212 139 A C 1.157 178.659 177.584 -0.138 0.000 1.153 139 A CA 0.677 52.629 52.037 -0.141 0.000 0.756 139 A CB -0.220 18.672 19.000 -0.179 0.000 0.813 139 A HN 0.458 nan 8.150 nan 0.000 0.471 140 L N -0.601 120.557 121.223 -0.108 0.000 3.291 140 L HA 0.199 4.538 4.340 -0.000 0.000 0.307 140 L C 0.630 177.460 176.870 -0.066 0.000 1.303 140 L CA -0.295 54.499 54.840 -0.077 0.000 0.949 140 L CB 0.947 42.983 42.059 -0.038 0.000 1.375 140 L HN 0.049 nan 8.230 nan 0.000 0.596 141 V N -1.226 118.642 119.914 -0.078 0.000 2.599 141 V HA 0.100 4.220 4.120 -0.000 0.000 0.245 141 V C 0.858 176.883 176.094 -0.114 0.000 1.046 141 V CA 0.572 62.824 62.300 -0.081 0.000 1.065 141 V CB 0.712 32.497 31.823 -0.063 0.000 0.703 141 V HN 0.193 nan 8.190 nan 0.000 0.464 142 V N 0.742 120.589 119.914 -0.112 0.000 2.604 142 V HA 0.419 4.539 4.120 -0.000 0.000 0.305 142 V C -0.339 175.656 176.094 -0.166 0.000 1.043 142 V CA -0.901 61.320 62.300 -0.132 0.000 0.888 142 V CB 1.776 33.548 31.823 -0.084 0.000 0.995 142 V HN 0.285 nan 8.190 nan 0.000 0.429 143 N N 2.567 121.104 118.700 -0.272 0.000 2.434 143 N HA 0.093 4.833 4.740 -0.000 0.000 0.268 143 N C 1.160 176.517 175.510 -0.255 0.000 1.256 143 N CA 0.031 52.864 53.050 -0.362 0.000 0.914 143 N CB 0.705 38.706 38.487 -0.811 0.000 1.088 143 N HN 0.725 nan 8.380 nan 0.000 0.478 144 I N 0.972 121.390 120.570 -0.254 0.000 2.286 144 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 144 I C 1.664 177.672 176.117 -0.182 0.000 1.115 144 I CA 1.287 62.465 61.300 -0.204 0.000 1.392 144 I CB -0.795 37.067 38.000 -0.230 0.000 1.065 144 I HN 0.453 nan 8.210 nan 0.000 0.418 145 T N -2.763 111.588 114.554 -0.338 0.000 3.308 145 T HA 0.004 4.353 4.350 -0.000 0.000 0.255 145 T C 1.282 176.047 174.700 0.108 0.000 1.162 145 T CA 0.628 62.613 62.100 -0.193 0.000 1.031 145 T CB -0.671 67.971 68.868 -0.375 0.000 0.973 145 T HN 0.450 nan 8.240 nan 0.000 0.544 146 H N -0.032 118.981 119.070 -0.094 0.000 2.476 146 H HA 0.282 4.838 4.556 -0.000 0.000 0.292 146 H C 0.672 175.981 175.328 -0.031 0.000 1.019 146 H CA -0.324 55.690 56.048 -0.057 0.000 1.330 146 H CB -0.602 29.125 29.762 -0.058 0.000 1.451 146 H HN 0.609 nan 8.280 nan 0.000 0.535 147 H N 1.562 120.657 119.070 0.041 0.000 3.064 147 H HA -0.076 4.480 4.556 -0.000 0.000 0.329 147 H C 1.320 176.634 175.328 -0.022 0.000 1.020 147 H CA 0.558 56.603 56.048 -0.005 0.000 1.402 147 H CB 0.658 30.405 29.762 -0.025 0.000 1.379 147 H HN 0.302 nan 8.280 nan 0.000 0.594 148 E N 3.135 123.152 120.200 -0.306 0.000 2.110 148 E HA -0.309 4.041 4.350 -0.000 0.000 0.225 148 E C 1.855 178.483 176.600 0.047 0.000 1.063 148 E CA 2.186 58.506 56.400 -0.132 0.000 0.906 148 E CB -0.156 29.426 29.700 -0.197 0.000 0.795 148 E HN 0.667 nan 8.360 nan 0.000 0.479 149 L N 1.081 122.436 121.223 0.220 0.000 2.642 149 L HA -0.055 4.285 4.340 -0.000 0.000 0.236 149 L C 0.347 177.267 176.870 0.083 0.000 1.169 149 L CA -0.031 54.892 54.840 0.138 0.000 0.851 149 L CB -0.434 41.706 42.059 0.135 0.000 0.968 149 L HN -0.041 nan 8.230 nan 0.000 0.453 150 V N 0.576 120.544 119.914 0.091 0.000 2.407 150 V HA 0.348 4.467 4.120 -0.000 0.000 0.278 150 V C -2.097 173.990 176.094 -0.012 0.000 1.037 150 V CA -1.424 60.904 62.300 0.046 0.000 0.900 150 V CB 0.981 32.835 31.823 0.052 0.000 0.983 150 V HN 0.020 nan 8.190 nan 0.000 0.459 151 P HA 0.387 nan 4.420 nan 0.000 0.299 151 P C -1.021 176.115 177.300 -0.273 0.000 1.323 151 P CA -1.133 61.865 63.100 -0.170 0.000 0.896 151 P CB 1.001 32.573 31.700 -0.214 0.000 1.081 152 K N 2.556 122.853 120.400 -0.170 0.000 2.382 152 K HA 0.107 4.427 4.320 -0.000 0.000 0.286 152 K C -0.716 175.788 176.600 -0.159 0.000 1.062 152 K CA 0.001 56.229 56.287 -0.098 0.000 1.000 152 K CB -0.508 31.971 32.500 -0.035 0.000 0.954 152 K HN 0.473 nan 8.250 nan 0.000 0.470 153 H N 2.243 121.299 119.070 -0.024 0.000 2.562 153 H HA 0.329 4.884 4.556 -0.000 0.000 0.352 153 H C -0.117 175.211 175.328 -0.000 0.000 1.125 153 H CA -0.402 55.630 56.048 -0.026 0.000 1.379 153 H CB 0.876 30.630 29.762 -0.013 0.000 1.464 153 H HN 0.426 nan 8.280 nan 0.000 0.563 154 I N 1.706 122.341 120.570 0.108 0.000 2.548 154 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 154 I C 0.294 176.469 176.117 0.097 0.000 1.103 154 I CA -0.637 60.713 61.300 0.084 0.000 1.049 154 I CB 1.644 39.669 38.000 0.042 0.000 1.232 154 I HN 0.553 nan 8.210 nan 0.000 0.429 155 R N 4.808 125.375 120.500 0.112 0.000 2.774 155 R HA 0.639 4.979 4.340 -0.000 0.000 0.269 155 R C -0.842 175.591 176.300 0.221 0.000 1.068 155 R CA -0.121 56.053 56.100 0.122 0.000 1.180 155 R CB 0.848 31.156 30.300 0.013 0.000 1.077 155 R HN 0.621 nan 8.270 nan 0.000 0.513 156 L N -1.486 119.879 121.223 0.237 0.000 2.409 156 L HA 0.624 4.964 4.340 -0.000 0.000 0.255 156 L C -0.529 176.517 176.870 0.294 0.000 1.027 156 L CA -1.046 53.947 54.840 0.255 0.000 0.834 156 L CB 2.055 44.220 42.059 0.177 0.000 1.426 156 L HN 0.663 nan 8.230 nan 0.000 0.411 157 S N -0.670 115.147 115.700 0.196 0.000 2.693 157 S HA 0.315 4.785 4.470 -0.000 0.000 0.276 157 S C 1.193 175.859 174.600 0.109 0.000 1.192 157 S CA 0.072 58.372 58.200 0.167 0.000 0.994 157 S CB 1.429 64.608 63.200 -0.035 0.000 1.012 157 S HN 1.007 nan 8.310 nan 0.000 0.550 158 S N 0.521 116.282 115.700 0.102 0.000 2.380 158 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 158 S C 1.258 175.879 174.600 0.034 0.000 1.043 158 S CA 2.022 60.260 58.200 0.064 0.000 1.038 158 S CB -0.947 62.288 63.200 0.059 0.000 0.872 158 S HN 0.759 nan 8.310 nan 0.000 0.456 159 D N 0.493 120.902 120.400 0.016 0.000 2.110 159 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 159 D C 2.093 178.390 176.300 -0.004 0.000 0.975 159 D CA 1.127 55.125 54.000 -0.003 0.000 0.839 159 D CB -0.433 40.354 40.800 -0.021 0.000 0.996 159 D HN 0.610 nan 8.370 nan 0.000 0.464 160 E N 0.906 121.106 120.200 -0.001 0.000 2.209 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 160 E C 1.963 178.572 176.600 0.015 0.000 0.993 160 E CA 0.827 57.230 56.400 0.006 0.000 0.819 160 E CB 0.136 29.849 29.700 0.023 0.000 0.745 160 E HN 0.171 nan 8.360 nan 0.000 0.477 161 K N 0.982 121.401 120.400 0.032 0.000 1.975 161 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 161 K C 2.237 178.836 176.600 -0.001 0.000 1.041 161 K CA 0.753 57.058 56.287 0.029 0.000 0.942 161 K CB -0.029 32.502 32.500 0.051 0.000 0.729 161 K HN -0.117 nan 8.250 nan 0.000 0.439 162 R N 0.651 121.153 120.500 0.003 0.000 2.154 162 R HA -0.225 4.115 4.340 -0.000 0.000 0.248 162 R C 2.077 178.361 176.300 -0.026 0.000 1.155 162 R CA 2.039 58.136 56.100 -0.006 0.000 0.979 162 R CB -0.203 30.096 30.300 -0.002 0.000 0.869 162 R HN 0.358 nan 8.270 nan 0.000 0.452 163 E N 0.625 120.803 120.200 -0.036 0.000 1.999 163 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 163 E C 1.932 178.468 176.600 -0.107 0.000 0.995 163 E CA 1.383 57.745 56.400 -0.063 0.000 0.825 163 E CB -0.621 29.045 29.700 -0.057 0.000 0.777 163 E HN 0.185 nan 8.360 nan 0.000 0.459 164 L N 0.440 121.583 121.223 -0.134 0.000 2.011 164 L HA -0.256 4.084 4.340 -0.000 0.000 0.225 164 L C 2.396 179.167 176.870 -0.164 0.000 1.084 164 L CA 2.036 56.735 54.840 -0.234 0.000 0.791 164 L CB -0.780 41.123 42.059 -0.260 0.000 0.898 164 L HN 0.386 nan 8.230 nan 0.000 0.440 165 L N -0.338 120.838 121.223 -0.078 0.000 2.054 165 L HA -0.346 3.994 4.340 -0.000 0.000 0.220 165 L C 2.645 179.506 176.870 -0.015 0.000 1.081 165 L CA 2.619 57.444 54.840 -0.025 0.000 0.780 165 L CB -0.839 41.215 42.059 -0.008 0.000 0.893 165 L HN 0.564 nan 8.230 nan 0.000 0.438 166 K N -1.021 119.355 120.400 -0.039 0.000 2.284 166 K HA -0.027 4.293 4.320 -0.000 0.000 0.198 166 K C 1.417 177.992 176.600 -0.041 0.000 1.048 166 K CA -0.058 56.213 56.287 -0.026 0.000 0.987 166 K CB 0.318 32.802 32.500 -0.026 0.000 0.800 166 K HN 0.106 nan 8.250 nan 0.000 0.486 167 R N 0.145 120.577 120.500 -0.113 0.000 2.404 167 R HA 0.015 4.355 4.340 -0.000 0.000 0.236 167 R C -0.052 176.100 176.300 -0.247 0.000 1.044 167 R CA 0.444 56.436 56.100 -0.180 0.000 1.133 167 R CB -0.255 29.895 30.300 -0.250 0.000 1.142 167 R HN 0.388 nan 8.270 nan 0.000 0.512 168 Y N 0.465 120.731 120.300 -0.056 0.000 2.888 168 Y HA 0.068 4.618 4.550 -0.000 0.000 0.260 168 Y C 0.070 175.951 175.900 -0.033 0.000 1.113 168 Y CA -0.835 57.236 58.100 -0.048 0.000 1.237 168 Y CB 0.706 39.123 38.460 -0.071 0.000 1.307 168 Y HN 0.036 nan 8.280 nan 0.000 0.580 169 R N 0.616 121.179 120.500 0.106 0.000 2.879 169 R HA -0.210 4.130 4.340 -0.000 0.000 0.241 169 R C -1.677 174.654 176.300 0.051 0.000 0.845 169 R CA 0.797 56.931 56.100 0.057 0.000 0.599 169 R CB -2.838 27.487 30.300 0.043 0.000 1.213 169 R HN 0.436 nan 8.270 nan 0.000 0.510 170 L N 0.417 121.670 121.223 0.050 0.000 2.277 170 L HA 0.663 5.003 4.340 -0.000 0.000 0.254 170 L C -0.211 176.675 176.870 0.027 0.000 1.044 170 L CA -1.392 53.470 54.840 0.037 0.000 0.842 170 L CB 1.840 43.925 42.059 0.044 0.000 1.422 170 L HN 0.252 nan 8.230 nan 0.000 0.422 171 K N -0.388 120.026 120.400 0.023 0.000 2.545 171 K HA 0.443 4.762 4.320 -0.000 0.000 0.252 171 K C -0.330 176.284 176.600 0.022 0.000 0.948 171 K CA -0.819 55.480 56.287 0.020 0.000 0.827 171 K CB 2.297 34.807 32.500 0.016 0.000 1.128 171 K HN 0.566 nan 8.250 nan 0.000 0.429 172 E N 0.964 121.178 120.200 0.024 0.000 3.079 172 E HA -0.399 3.951 4.350 -0.000 0.000 0.208 172 E C 0.643 177.259 176.600 0.028 0.000 0.922 172 E CA 2.796 59.213 56.400 0.027 0.000 1.679 172 E CB -1.092 28.623 29.700 0.024 0.000 1.651 172 E HN 0.798 nan 8.360 nan 0.000 0.398 173 S N 1.713 117.426 115.700 0.023 0.000 3.800 173 S HA -0.049 4.421 4.470 -0.000 0.000 0.174 173 S C 0.744 175.356 174.600 0.020 0.000 1.061 173 S CA 0.634 58.846 58.200 0.021 0.000 0.993 173 S CB 0.081 63.291 63.200 0.017 0.000 1.535 173 S HN 0.330 nan 8.310 nan 0.000 0.457 174 Q N -0.196 119.619 119.800 0.024 0.000 1.784 174 Q HA 0.228 4.568 4.340 -0.000 0.000 0.191 174 Q C -0.415 175.601 176.000 0.027 0.000 0.694 174 Q CA -0.359 55.457 55.803 0.021 0.000 0.794 174 Q CB 0.282 29.032 28.738 0.019 0.000 1.209 174 Q HN 0.466 nan 8.270 nan 0.000 0.406 175 L N 2.989 124.236 121.223 0.040 0.000 2.399 175 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 175 L C -1.992 174.912 176.870 0.057 0.000 1.114 175 L CA -1.330 53.545 54.840 0.058 0.000 0.804 175 L CB 0.045 42.150 42.059 0.077 0.000 1.146 175 L HN -0.090 nan 8.230 nan 0.000 0.451 176 P HA 0.286 nan 4.420 nan 0.000 0.271 176 P C -0.931 176.408 177.300 0.065 0.000 1.233 176 P CA -0.253 62.886 63.100 0.065 0.000 0.789 176 P CB 0.642 32.389 31.700 0.078 0.000 0.951 177 R N 0.532 121.063 120.500 0.052 0.000 2.795 177 R HA 0.738 5.078 4.340 -0.000 0.000 0.275 177 R C -0.793 175.529 176.300 0.037 0.000 0.981 177 R CA -0.951 55.175 56.100 0.045 0.000 0.917 177 R CB 2.000 32.320 30.300 0.034 0.000 1.202 177 R HN 0.407 nan 8.270 nan 0.000 0.469 178 I N 1.276 121.863 120.570 0.029 0.000 2.509 178 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 178 I C -0.584 175.533 176.117 0.001 0.000 1.020 178 I CA -0.811 60.495 61.300 0.009 0.000 1.088 178 I CB 1.871 39.867 38.000 -0.006 0.000 1.267 178 I HN 0.381 nan 8.210 nan 0.000 0.430 179 Q N 6.106 125.901 119.800 -0.008 0.000 2.313 179 Q HA 0.127 4.467 4.340 -0.000 0.000 0.266 179 Q C 0.847 176.842 176.000 -0.008 0.000 0.989 179 Q CA 0.140 55.939 55.803 -0.006 0.000 0.890 179 Q CB 1.110 29.842 28.738 -0.010 0.000 1.200 179 Q HN 0.659 nan 8.270 nan 0.000 0.396 180 R N 2.382 122.883 120.500 0.003 0.000 2.119 180 R HA -0.236 4.104 4.340 -0.000 0.000 0.246 180 R C 1.418 177.724 176.300 0.010 0.000 1.146 180 R CA 2.050 58.156 56.100 0.010 0.000 0.962 180 R CB -0.078 30.232 30.300 0.018 0.000 0.863 180 R HN 0.700 nan 8.270 nan 0.000 0.442 181 A N 0.272 123.094 122.820 0.004 0.000 2.238 181 A HA -0.012 4.308 4.320 -0.000 0.000 0.208 181 A C 0.174 177.741 177.584 -0.028 0.000 1.177 181 A CA -0.055 51.981 52.037 -0.001 0.000 0.804 181 A CB -0.122 18.878 19.000 0.001 0.000 0.823 181 A HN 0.323 nan 8.150 nan 0.000 0.482 182 D N 0.519 120.897 120.400 -0.036 0.000 2.434 182 D HA 0.062 4.702 4.640 -0.000 0.000 0.252 182 D C -1.454 174.794 176.300 -0.088 0.000 1.185 182 D CA -1.315 52.649 54.000 -0.060 0.000 0.886 182 D CB 1.054 41.815 40.800 -0.064 0.000 1.148 182 D HN -0.003 nan 8.370 nan 0.000 0.483 183 P HA -0.227 nan 4.420 nan 0.000 0.222 183 P C 1.476 178.689 177.300 -0.145 0.000 1.155 183 P CA 0.790 63.806 63.100 -0.142 0.000 0.890 183 P CB 0.358 31.975 31.700 -0.138 0.000 0.790 184 V N -0.696 119.125 119.914 -0.155 0.000 2.331 184 V HA -0.130 3.990 4.120 -0.000 0.000 0.242 184 V C 2.416 178.454 176.094 -0.093 0.000 1.034 184 V CA 1.926 64.122 62.300 -0.174 0.000 1.027 184 V CB -1.574 30.031 31.823 -0.362 0.000 0.667 184 V HN 0.074 nan 8.190 nan 0.000 0.457 185 A N -0.262 122.482 122.820 -0.127 0.000 1.997 185 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 185 A C 2.181 179.768 177.584 0.005 0.000 1.172 185 A CA 2.017 54.014 52.037 -0.066 0.000 0.645 185 A CB -0.627 18.339 19.000 -0.057 0.000 0.813 185 A HN 0.522 nan 8.150 nan 0.000 0.454 186 L N -2.470 118.757 121.223 0.006 0.000 2.093 186 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 186 L C 2.512 179.472 176.870 0.151 0.000 1.085 186 L CA 1.600 56.480 54.840 0.067 0.000 0.755 186 L CB -0.535 41.477 42.059 -0.078 0.000 0.904 186 L HN 0.651 nan 8.230 nan 0.000 0.435 187 Y N 0.061 120.314 120.300 -0.080 0.000 2.574 187 Y HA -0.120 4.430 4.550 -0.000 0.000 0.294 187 Y C 1.816 177.739 175.900 0.038 0.000 1.142 187 Y CA 1.098 59.177 58.100 -0.036 0.000 1.314 187 Y CB 0.220 38.612 38.460 -0.112 0.000 0.991 187 Y HN 0.074 nan 8.280 nan 0.000 0.555 188 L N -1.990 119.269 121.223 0.061 0.000 2.854 188 L HA 0.374 4.714 4.340 -0.000 0.000 0.249 188 L C 1.301 178.150 176.870 -0.035 0.000 1.091 188 L CA 0.500 55.325 54.840 -0.025 0.000 0.935 188 L CB 0.582 42.656 42.059 0.025 0.000 1.367 188 L HN 0.164 nan 8.230 nan 0.000 0.524 189 G N 1.528 110.337 108.800 0.015 0.000 2.215 189 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.198 189 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.198 189 G C -0.024 174.867 174.900 -0.014 0.000 1.047 189 G CA -0.589 44.517 45.100 0.010 0.000 0.747 189 G HN -0.007 nan 8.290 nan 0.000 0.495 190 L N -0.355 120.863 121.223 -0.009 0.000 2.499 190 L HA 0.382 4.721 4.340 -0.000 0.000 0.281 190 L C 0.845 177.716 176.870 0.002 0.000 1.234 190 L CA 1.041 55.875 54.840 -0.010 0.000 0.839 190 L CB 0.632 42.689 42.059 -0.004 0.000 1.104 190 L HN 0.470 nan 8.230 nan 0.000 0.500 191 K N 0.861 121.263 120.400 0.004 0.000 2.352 191 K HA 0.352 4.672 4.320 -0.000 0.000 0.240 191 K C -0.233 176.378 176.600 0.018 0.000 1.017 191 K CA -1.003 55.291 56.287 0.012 0.000 0.851 191 K CB 1.449 33.955 32.500 0.010 0.000 1.261 191 K HN 0.417 nan 8.250 nan 0.000 0.451 192 R N 0.682 121.193 120.500 0.019 0.000 2.723 192 R HA -0.014 4.326 4.340 -0.000 0.000 0.358 192 R C 0.337 176.652 176.300 0.025 0.000 0.966 192 R CA 1.752 57.865 56.100 0.021 0.000 1.022 192 R CB -1.054 29.258 30.300 0.019 0.000 0.945 192 R HN 0.831 nan 8.270 nan 0.000 0.420 193 G N 2.716 111.533 108.800 0.030 0.000 2.316 193 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.203 193 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.203 193 G C -0.260 174.667 174.900 0.045 0.000 0.999 193 G CA -0.237 44.884 45.100 0.036 0.000 0.649 193 G HN 0.584 nan 8.290 nan 0.000 0.489 194 E N 1.295 121.520 120.200 0.041 0.000 2.166 194 E HA 0.394 4.744 4.350 -0.000 0.000 0.279 194 E C 0.012 176.648 176.600 0.060 0.000 1.095 194 E CA -0.150 56.279 56.400 0.048 0.000 0.888 194 E CB 1.608 31.322 29.700 0.025 0.000 1.041 194 E HN 0.176 nan 8.360 nan 0.000 0.414 195 V N 4.766 124.732 119.914 0.087 0.000 2.498 195 V HA 0.091 4.211 4.120 -0.000 0.000 0.279 195 V C 0.481 176.647 176.094 0.120 0.000 1.048 195 V CA -0.614 61.752 62.300 0.111 0.000 0.967 195 V CB 1.161 33.069 31.823 0.143 0.000 0.988 195 V HN 0.388 nan 8.190 nan 0.000 0.473 196 V N 2.534 122.512 119.914 0.107 0.000 2.743 196 V HA 0.588 4.708 4.120 -0.000 0.000 0.301 196 V C -0.112 176.018 176.094 0.059 0.000 1.057 196 V CA -0.960 61.397 62.300 0.096 0.000 1.006 196 V CB 1.152 33.041 31.823 0.110 0.000 1.024 196 V HN 0.890 nan 8.190 nan 0.000 0.473 197 K N 2.720 123.101 120.400 -0.033 0.000 2.164 197 K HA 0.757 5.077 4.320 -0.000 0.000 0.258 197 K C -1.394 175.035 176.600 -0.285 0.000 0.951 197 K CA -0.805 55.280 56.287 -0.336 0.000 0.844 197 K CB 1.616 33.937 32.500 -0.299 0.000 1.099 197 K HN 0.809 nan 8.250 nan 0.000 0.435 198 I N 4.996 125.304 120.570 -0.437 0.000 2.499 198 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 198 I C -0.458 175.444 176.117 -0.357 0.000 1.048 198 I CA -0.717 60.369 61.300 -0.356 0.000 1.062 198 I CB 2.031 39.842 38.000 -0.315 0.000 1.238 198 I HN 0.578 nan 8.210 nan 0.000 0.426 199 I N 6.223 126.626 120.570 -0.277 0.000 3.004 199 I HA 0.206 4.376 4.170 -0.000 0.000 0.328 199 I C 0.642 176.673 176.117 -0.143 0.000 1.296 199 I CA -0.379 60.804 61.300 -0.195 0.000 1.005 199 I CB -0.054 37.861 38.000 -0.140 0.000 1.928 199 I HN 0.558 nan 8.210 nan 0.000 0.545 200 R N 2.104 122.523 120.500 -0.136 0.000 2.594 200 R HA 0.324 4.664 4.340 -0.000 0.000 0.272 200 R C -0.534 175.762 176.300 -0.007 0.000 1.074 200 R CA -0.421 55.640 56.100 -0.065 0.000 1.105 200 R CB 0.882 31.164 30.300 -0.030 0.000 1.008 200 R HN 0.037 nan 8.270 nan 0.000 0.472 201 K N 1.715 122.113 120.400 -0.004 0.000 2.172 201 K HA 0.204 4.524 4.320 -0.000 0.000 0.276 201 K C -0.652 175.963 176.600 0.026 0.000 1.013 201 K CA -0.473 55.820 56.287 0.010 0.000 0.913 201 K CB 1.871 34.367 32.500 -0.007 0.000 1.055 201 K HN 0.626 nan 8.250 nan 0.000 0.461 202 S N 0.836 116.554 115.700 0.032 0.000 2.526 202 S HA 0.078 4.548 4.470 -0.000 0.000 0.293 202 S C 0.711 175.315 174.600 0.006 0.000 1.092 202 S CA -0.716 57.498 58.200 0.022 0.000 0.980 202 S CB 1.092 64.309 63.200 0.028 0.000 1.048 202 S HN 0.662 nan 8.310 nan 0.000 0.483 203 E N 2.357 122.555 120.200 -0.003 0.000 2.516 203 E HA -0.041 4.309 4.350 -0.000 0.000 0.199 203 E C 0.560 177.153 176.600 -0.011 0.000 1.069 203 E CA 0.790 57.186 56.400 -0.007 0.000 0.876 203 E CB 0.010 29.704 29.700 -0.010 0.000 0.843 203 E HN 0.518 nan 8.360 nan 0.000 0.530 204 T N 0.022 114.567 114.554 -0.015 0.000 3.046 204 T HA 0.032 4.381 4.350 -0.000 0.000 0.242 204 T C 0.287 174.978 174.700 -0.015 0.000 1.018 204 T CA 0.843 62.929 62.100 -0.024 0.000 1.131 204 T CB 0.401 69.240 68.868 -0.048 0.000 0.904 204 T HN 0.324 nan 8.240 nan 0.000 0.459 205 S N -0.408 115.291 115.700 -0.003 0.000 2.626 205 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 205 S C 1.200 175.815 174.600 0.025 0.000 1.175 205 S CA -0.085 58.122 58.200 0.011 0.000 0.982 205 S CB 1.111 64.322 63.200 0.018 0.000 1.093 205 S HN 0.269 nan 8.310 nan 0.000 0.472 206 G N 3.164 111.975 108.800 0.019 0.000 2.888 206 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 206 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 206 G C 0.512 175.431 174.900 0.031 0.000 1.113 206 G CA 1.153 46.264 45.100 0.019 0.000 0.745 206 G HN 0.846 nan 8.290 nan 0.000 0.647 207 R N -2.051 118.479 120.500 0.050 0.000 2.807 207 R HA 0.586 4.926 4.340 -0.000 0.000 0.276 207 R C -1.758 174.632 176.300 0.151 0.000 0.979 207 R CA -0.871 55.270 56.100 0.068 0.000 0.928 207 R CB 2.207 32.531 30.300 0.040 0.000 1.191 207 R HN 0.195 nan 8.270 nan 0.000 0.471 208 Y N 0.034 120.326 120.300 -0.013 0.000 2.492 208 Y HA 0.561 5.110 4.550 -0.000 0.000 0.346 208 Y C -1.554 174.336 175.900 -0.016 0.000 0.997 208 Y CA -1.229 56.871 58.100 -0.001 0.000 1.025 208 Y CB 2.122 40.582 38.460 -0.000 0.000 1.263 208 Y HN 0.731 nan 8.280 nan 0.000 0.454 209 A N 4.412 126.958 122.820 -0.456 0.000 2.736 209 A HA 0.563 4.883 4.320 -0.000 0.000 0.335 209 A C -0.447 176.714 177.584 -0.706 0.000 1.446 209 A CA -0.283 51.483 52.037 -0.452 0.000 1.028 209 A CB -0.251 18.729 19.000 -0.034 0.000 1.154 209 A HN 0.592 nan 8.150 nan 0.000 0.507 210 S N 1.004 116.204 115.700 -0.834 0.000 2.616 210 S HA 0.753 5.223 4.470 -0.000 0.000 0.277 210 S C -1.137 173.157 174.600 -0.509 0.000 1.234 210 S CA -0.158 57.724 58.200 -0.531 0.000 1.028 210 S CB 0.379 63.351 63.200 -0.380 0.000 0.988 210 S HN 0.470 nan 8.310 nan 0.000 0.522 211 Y N 1.959 122.221 120.300 -0.063 0.000 2.386 211 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 211 Y C 0.054 175.971 175.900 0.028 0.000 1.002 211 Y CA -0.861 57.242 58.100 0.004 0.000 1.068 211 Y CB 1.610 40.094 38.460 0.039 0.000 1.203 211 Y HN 0.495 nan 8.280 nan 0.000 0.443 212 R N 3.923 124.521 120.500 0.163 0.000 2.439 212 R HA 0.541 4.881 4.340 -0.000 0.000 0.310 212 R C -1.010 175.357 176.300 0.111 0.000 0.955 212 R CA -0.831 55.342 56.100 0.121 0.000 0.853 212 R CB 2.589 32.940 30.300 0.085 0.000 1.171 212 R HN 0.733 nan 8.270 nan 0.000 0.449 213 I N 2.083 122.710 120.570 0.096 0.000 2.638 213 I HA 0.100 4.269 4.170 -0.000 0.000 0.286 213 I C -0.065 176.084 176.117 0.053 0.000 1.088 213 I CA -0.372 60.972 61.300 0.074 0.000 1.397 213 I CB 0.883 38.922 38.000 0.064 0.000 1.414 213 I HN 0.737 nan 8.210 nan 0.000 0.566 214 C N 8.607 127.933 119.300 0.043 0.000 2.401 214 C HA 0.482 4.942 4.460 -0.000 0.000 0.365 214 C C 0.453 175.458 174.990 0.025 0.000 1.250 214 C CA -0.809 58.226 59.018 0.028 0.000 2.131 214 C CB 0.484 28.236 27.740 0.021 0.000 2.445 214 C HN 0.810 nan 8.230 nan 0.000 0.550 215 M N 0.000 119.612 119.600 0.019 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.310 55.300 0.017 0.000 0.988 215 M CB 0.000 32.609 32.600 0.015 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411