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 3eh8_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSDLTYAYLV GLYEGDGYFS ITKKGKYLTY ELGIELSIKD VQLIYKIKKI DATA SEQUENCE LGIGIVSFRK RNEIEMVALR IRDKNHLKSK ILPIFEKYPM FSNKQYDYLR DATA SEQUENCE FRNALLSGII YLEDLPDYTR SDEPLNSIES IINTSYFSAW LVGFIEAEGC DATA SEQUENCE FSVYKLNKDD DYLIASFDIA QRDGDILISA IRKYLSFTTK VYLDKTNCSK DATA SEQUENCE LKVTSVRSVE NIIKFLQNAP VKLLGNKKLQ YKLWLKQLRK ISRYSEKIKI DATA SEQUENCE PSNY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.857 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 2 S N 0.588 116.227 115.700 -0.102 0.000 2.564 2 S HA 0.576 5.052 4.470 0.010 0.000 0.274 2 S C 0.445 174.994 174.600 -0.084 0.000 1.124 2 S CA -0.483 57.677 58.200 -0.066 0.000 0.869 2 S CB 2.101 65.266 63.200 -0.060 0.000 1.105 2 S HN 0.271 nan 8.310 nan 0.000 0.472 3 D N 1.681 122.103 120.400 0.037 0.000 2.172 3 D HA -0.146 4.501 4.640 0.010 0.000 0.196 3 D C 1.646 177.992 176.300 0.077 0.000 0.999 3 D CA 1.440 55.549 54.000 0.182 0.000 0.856 3 D CB -0.531 40.442 40.800 0.288 0.000 0.934 3 D HN 0.522 nan 8.370 nan 0.000 0.453 4 L N 0.399 121.600 121.223 -0.035 0.000 2.265 4 L HA -0.120 4.226 4.340 0.010 0.000 0.215 4 L C 2.236 178.993 176.870 -0.189 0.000 1.117 4 L CA 1.033 55.784 54.840 -0.148 0.000 0.782 4 L CB -0.709 41.312 42.059 -0.065 0.000 0.914 4 L HN 0.065 nan 8.230 nan 0.000 0.441 5 T N -0.907 113.506 114.554 -0.236 0.000 2.778 5 T HA -0.245 4.111 4.350 0.010 0.000 0.269 5 T C 1.602 176.193 174.700 -0.183 0.000 1.050 5 T CA 1.599 63.539 62.100 -0.267 0.000 1.137 5 T CB -0.351 68.281 68.868 -0.394 0.000 0.860 5 T HN 0.373 nan 8.240 nan 0.000 0.468 6 Y N 1.080 121.348 120.300 -0.054 0.000 2.200 6 Y HA -0.003 4.553 4.550 0.010 0.000 0.290 6 Y C 2.779 178.546 175.900 -0.221 0.000 1.137 6 Y CA 0.487 58.552 58.100 -0.059 0.000 1.163 6 Y CB -0.447 38.058 38.460 0.075 0.000 0.988 6 Y HN 0.193 nan 8.280 nan 0.000 0.518 7 A N -0.211 122.346 122.820 -0.438 0.000 1.933 7 A HA -0.264 4.062 4.320 0.010 0.000 0.218 7 A C 2.006 179.569 177.584 -0.034 0.000 1.175 7 A CA 1.623 53.386 52.037 -0.456 0.000 0.628 7 A CB -1.342 17.282 19.000 -0.626 0.000 0.814 7 A HN 0.654 nan 8.150 nan 0.000 0.444 8 Y N 0.080 120.299 120.300 -0.135 0.000 2.128 8 Y HA -0.228 4.329 4.550 0.011 0.000 0.284 8 Y C 1.919 177.775 175.900 -0.073 0.000 1.154 8 Y CA 1.825 59.864 58.100 -0.102 0.000 1.149 8 Y CB -0.294 38.098 38.460 -0.114 0.000 0.976 8 Y HN 0.196 nan 8.280 nan 0.000 0.505 9 L N -0.007 121.257 121.223 0.068 0.000 2.042 9 L HA -0.186 4.161 4.340 0.010 0.000 0.210 9 L C 2.849 179.769 176.870 0.083 0.000 1.076 9 L CA 1.900 56.790 54.840 0.082 0.000 0.749 9 L CB -1.598 40.610 42.059 0.248 0.000 0.893 9 L HN 0.456 nan 8.230 nan 0.000 0.432 10 V N -0.799 119.095 119.914 -0.033 0.000 2.548 10 V HA -0.066 4.060 4.120 0.010 0.000 0.249 10 V C 2.319 178.511 176.094 0.162 0.000 1.055 10 V CA 1.681 63.968 62.300 -0.022 0.000 1.065 10 V CB -0.700 30.858 31.823 -0.442 0.000 0.681 10 V HN 0.429 nan 8.190 nan 0.000 0.462 11 G N 0.426 109.154 108.800 -0.120 0.000 2.459 11 G HA2 -0.297 3.669 3.960 0.010 0.000 0.217 11 G HA3 -0.297 3.669 3.960 0.010 0.000 0.217 11 G C 1.519 176.231 174.900 -0.313 0.000 1.183 11 G CA 1.365 46.071 45.100 -0.658 0.000 0.776 11 G HN 0.547 nan 8.290 nan 0.000 0.552 12 L N -0.731 120.256 121.223 -0.394 0.000 2.083 12 L HA 0.063 4.410 4.340 0.010 0.000 0.209 12 L C 2.589 179.338 176.870 -0.201 0.000 1.083 12 L CA 1.449 56.068 54.840 -0.369 0.000 0.752 12 L CB -0.656 41.073 42.059 -0.550 0.000 0.899 12 L HN 0.307 nan 8.230 nan 0.000 0.433 13 Y N 0.031 120.317 120.300 -0.024 0.000 2.242 13 Y HA -0.201 4.355 4.550 0.009 0.000 0.291 13 Y C 2.693 178.692 175.900 0.165 0.000 1.137 13 Y CA 1.760 59.902 58.100 0.069 0.000 1.181 13 Y CB -0.290 38.278 38.460 0.181 0.000 0.989 13 Y HN 0.363 nan 8.280 nan 0.000 0.527 14 E N -0.351 120.104 120.200 0.426 0.000 2.085 14 E HA -0.173 4.184 4.350 0.010 0.000 0.194 14 E C 2.435 179.285 176.600 0.416 0.000 0.994 14 E CA 1.355 58.043 56.400 0.479 0.000 0.801 14 E CB -0.444 29.633 29.700 0.627 0.000 0.743 14 E HN 0.480 nan 8.360 nan 0.000 0.453 15 G N 0.042 109.027 108.800 0.307 0.000 2.425 15 G HA2 -0.179 3.787 3.960 0.010 0.000 0.213 15 G HA3 -0.179 3.787 3.960 0.010 0.000 0.213 15 G C 1.165 176.069 174.900 0.007 0.000 1.201 15 G CA 0.867 46.008 45.100 0.068 0.000 0.799 15 G HN 0.181 nan 8.290 nan 0.000 0.534 16 D N 0.077 120.451 120.400 -0.043 0.000 2.367 16 D HA 0.198 4.844 4.640 0.010 0.000 0.207 16 D C 1.455 177.775 176.300 0.034 0.000 1.034 16 D CA 0.346 54.320 54.000 -0.044 0.000 0.861 16 D CB 0.596 41.322 40.800 -0.124 0.000 0.943 16 D HN 0.275 nan 8.370 nan 0.000 0.515 17 G N -0.498 108.344 108.800 0.069 0.000 2.671 17 G HA2 0.536 4.502 3.960 0.010 0.000 0.275 17 G HA3 0.536 4.502 3.960 0.010 0.000 0.275 17 G C -1.165 173.885 174.900 0.250 0.000 1.368 17 G CA -0.608 44.561 45.100 0.116 0.000 1.044 17 G HN 0.138 nan 8.290 nan 0.000 0.543 18 Y N -3.391 116.914 120.300 0.008 0.000 2.521 18 Y HA 0.649 5.206 4.550 0.012 0.000 0.328 18 Y C -1.989 173.780 175.900 -0.217 0.000 1.151 18 Y CA -1.910 56.178 58.100 -0.020 0.000 1.054 18 Y CB 1.034 39.516 38.460 0.037 0.000 1.338 18 Y HN 0.328 nan 8.280 nan 0.000 0.453 19 F N 2.169 122.133 119.950 0.024 0.000 2.361 19 F HA 0.675 5.208 4.527 0.009 0.000 0.364 19 F C 0.258 176.134 175.800 0.127 0.000 1.117 19 F CA -0.291 57.589 58.000 -0.201 0.000 1.071 19 F CB 1.964 40.698 39.000 -0.443 0.000 1.188 19 F HN 0.606 nan 8.300 nan 0.000 0.464 20 S N 4.233 120.195 115.700 0.436 0.000 2.542 20 S HA 0.741 5.218 4.470 0.010 0.000 0.293 20 S C -0.678 174.105 174.600 0.304 0.000 1.089 20 S CA -0.585 57.838 58.200 0.371 0.000 0.961 20 S CB 1.071 64.465 63.200 0.323 0.000 1.062 20 S HN 0.422 nan 8.310 nan 0.000 0.483 21 I N 3.627 124.248 120.570 0.085 0.000 2.437 21 I HA 0.298 4.475 4.170 0.010 0.000 0.279 21 I C 0.061 176.111 176.117 -0.112 0.000 1.028 21 I CA -0.504 60.679 61.300 -0.195 0.000 1.142 21 I CB 1.471 39.216 38.000 -0.425 0.000 1.266 21 I HN 0.553 nan 8.210 nan 0.000 0.461 22 T N 1.612 116.118 114.554 -0.080 0.000 2.895 22 T HA 0.395 4.751 4.350 0.010 0.000 0.283 22 T C -0.247 174.436 174.700 -0.027 0.000 1.014 22 T CA -0.980 61.107 62.100 -0.022 0.000 1.037 22 T CB 2.188 71.071 68.868 0.026 0.000 1.006 22 T HN 0.492 nan 8.240 nan 0.000 0.468 23 K N 1.133 121.530 120.400 -0.005 0.000 2.485 23 K HA 0.089 4.416 4.320 0.010 0.000 0.277 23 K C -0.225 176.392 176.600 0.030 0.000 0.990 23 K CA 0.002 56.294 56.287 0.009 0.000 0.994 23 K CB 0.316 32.823 32.500 0.012 0.000 0.906 23 K HN 0.779 nan 8.250 nan 0.000 0.488 24 K N 3.422 123.854 120.400 0.053 0.000 3.088 24 K HA 0.153 4.479 4.320 0.010 0.000 0.193 24 K C -0.254 176.420 176.600 0.123 0.000 1.176 24 K CA 0.238 56.572 56.287 0.079 0.000 0.907 24 K CB 0.208 32.758 32.500 0.083 0.000 1.139 24 K HN 1.025 nan 8.250 nan 0.000 0.597 25 G N 2.976 111.830 108.800 0.089 0.000 2.547 25 G HA2 -0.386 3.581 3.960 0.010 0.000 0.271 25 G HA3 -0.386 3.581 3.960 0.010 0.000 0.271 25 G C 0.402 175.331 174.900 0.050 0.000 1.209 25 G CA 0.380 45.534 45.100 0.089 0.000 0.959 25 G HN 0.503 nan 8.290 nan 0.000 0.563 26 K N 0.693 121.090 120.400 -0.004 0.000 2.555 26 K HA 0.112 4.438 4.320 0.010 0.000 0.193 26 K C 0.758 177.202 176.600 -0.260 0.000 1.032 26 K CA 1.057 57.257 56.287 -0.144 0.000 1.004 26 K CB -0.291 32.077 32.500 -0.219 0.000 0.804 26 K HN 0.610 nan 8.250 nan 0.000 0.496 27 Y N 0.358 120.664 120.300 0.011 0.000 2.612 27 Y HA 0.564 5.117 4.550 0.006 0.000 0.334 27 Y C 0.621 176.496 175.900 -0.042 0.000 1.227 27 Y CA -1.188 56.889 58.100 -0.040 0.000 1.356 27 Y CB 0.818 39.244 38.460 -0.057 0.000 1.534 27 Y HN -0.281 nan 8.280 nan 0.000 0.576 28 L N -0.177 121.127 121.223 0.135 0.000 2.371 28 L HA 0.598 4.944 4.340 0.010 0.000 0.262 28 L C -1.141 175.737 176.870 0.013 0.000 1.006 28 L CA -0.880 53.964 54.840 0.006 0.000 0.818 28 L CB 2.527 44.529 42.059 -0.095 0.000 1.354 28 L HN 0.531 nan 8.230 nan 0.000 0.415 29 T N -0.385 114.138 114.554 -0.051 0.000 2.786 29 T HA 0.489 4.845 4.350 0.010 0.000 0.283 29 T C -0.917 173.744 174.700 -0.065 0.000 0.992 29 T CA -0.445 61.663 62.100 0.014 0.000 0.954 29 T CB 0.573 69.471 68.868 0.050 0.000 0.934 29 T HN 0.157 nan 8.240 nan 0.000 0.440 30 Y N 2.107 122.411 120.300 0.006 0.000 2.367 30 Y HA 0.439 4.997 4.550 0.015 0.000 0.342 30 Y C 0.747 176.787 175.900 0.234 0.000 0.979 30 Y CA -0.633 57.476 58.100 0.015 0.000 1.161 30 Y CB 0.912 39.239 38.460 -0.222 0.000 1.155 30 Y HN 0.661 nan 8.280 nan 0.000 0.503 31 E N 4.127 124.626 120.200 0.498 0.000 2.241 31 E HA 0.422 4.778 4.350 0.010 0.000 0.263 31 E C -2.064 174.602 176.600 0.111 0.000 0.882 31 E CA -1.066 55.505 56.400 0.285 0.000 0.769 31 E CB 1.210 31.033 29.700 0.205 0.000 1.185 31 E HN 0.565 nan 8.360 nan 0.000 0.415 32 L N 4.717 125.852 121.223 -0.147 0.000 2.276 32 L HA 0.730 5.077 4.340 0.010 0.000 0.286 32 L C -0.390 176.180 176.870 -0.500 0.000 1.024 32 L CA 0.054 54.523 54.840 -0.618 0.000 0.826 32 L CB 1.033 42.578 42.059 -0.857 0.000 1.211 32 L HN 0.588 nan 8.230 nan 0.000 0.422 33 G N 4.860 113.150 108.800 -0.850 0.000 2.600 33 G HA2 0.719 4.685 3.960 0.010 0.000 0.303 33 G HA3 0.719 4.685 3.960 0.010 0.000 0.303 33 G C -1.638 172.760 174.900 -0.837 0.000 1.253 33 G CA -0.595 43.994 45.100 -0.850 0.000 0.974 33 G HN 0.695 nan 8.290 nan 0.000 0.483 34 I N -0.044 120.345 120.570 -0.302 0.000 2.651 34 I HA 0.372 4.548 4.170 0.010 0.000 0.287 34 I C -1.613 174.518 176.117 0.023 0.000 1.244 34 I CA -0.484 60.756 61.300 -0.099 0.000 1.061 34 I CB 2.038 39.870 38.000 -0.281 0.000 1.286 34 I HN 0.586 nan 8.210 nan 0.000 0.434 35 E N 7.936 128.217 120.200 0.136 0.000 2.145 35 E HA 0.650 5.006 4.350 0.010 0.000 0.270 35 E C -1.692 174.914 176.600 0.009 0.000 0.906 35 E CA -0.524 55.914 56.400 0.064 0.000 0.761 35 E CB 1.481 31.241 29.700 0.101 0.000 1.116 35 E HN 0.574 nan 8.360 nan 0.000 0.408 36 L N 1.867 123.071 121.223 -0.031 0.000 2.279 36 L HA 0.464 4.811 4.340 0.010 0.000 0.262 36 L C 0.276 177.134 176.870 -0.020 0.000 1.019 36 L CA -1.202 53.619 54.840 -0.032 0.000 0.823 36 L CB 1.764 43.794 42.059 -0.049 0.000 1.358 36 L HN 0.417 nan 8.230 nan 0.000 0.432 37 S N 0.169 115.864 115.700 -0.008 0.000 2.560 37 S HA 0.018 4.494 4.470 0.010 0.000 0.284 37 S C 1.147 175.761 174.600 0.024 0.000 1.327 37 S CA -0.292 57.914 58.200 0.010 0.000 1.055 37 S CB 0.285 63.492 63.200 0.011 0.000 0.868 37 S HN 0.518 nan 8.310 nan 0.000 0.506 38 I N 4.537 125.138 120.570 0.052 0.000 2.236 38 I HA -0.241 3.936 4.170 0.010 0.000 0.249 38 I C 2.290 178.454 176.117 0.080 0.000 1.102 38 I CA 2.114 63.471 61.300 0.095 0.000 1.365 38 I CB -0.397 37.675 38.000 0.119 0.000 1.051 38 I HN 0.895 nan 8.210 nan 0.000 0.420 39 K N -0.948 119.484 120.400 0.053 0.000 2.515 39 K HA -0.109 4.217 4.320 0.010 0.000 0.196 39 K C 0.524 177.149 176.600 0.041 0.000 1.038 39 K CA 1.180 57.494 56.287 0.046 0.000 0.967 39 K CB -0.269 32.253 32.500 0.037 0.000 0.780 39 K HN 0.266 nan 8.250 nan 0.000 0.483 40 D N 1.478 121.898 120.400 0.034 0.000 2.525 40 D HA 0.028 4.674 4.640 0.010 0.000 0.229 40 D C 1.489 177.805 176.300 0.027 0.000 1.202 40 D CA -0.100 53.915 54.000 0.026 0.000 0.828 40 D CB 0.853 41.655 40.800 0.005 0.000 1.008 40 D HN 0.096 nan 8.370 nan 0.000 0.493 41 V N -1.179 118.768 119.914 0.054 0.000 2.324 41 V HA -0.287 3.839 4.120 0.010 0.000 0.250 41 V C 2.037 178.180 176.094 0.083 0.000 1.060 41 V CA 1.411 63.755 62.300 0.073 0.000 1.042 41 V CB -0.664 31.262 31.823 0.173 0.000 0.650 41 V HN 0.171 nan 8.190 nan 0.000 0.450 42 Q N -0.404 119.439 119.800 0.072 0.000 2.172 42 Q HA -0.073 4.274 4.340 0.010 0.000 0.200 42 Q C 2.250 178.335 176.000 0.142 0.000 0.964 42 Q CA 1.690 57.546 55.803 0.089 0.000 0.855 42 Q CB -0.223 28.538 28.738 0.039 0.000 0.918 42 Q HN 0.659 nan 8.270 nan 0.000 0.444 43 L N 0.887 122.161 121.223 0.085 0.000 2.017 43 L HA -0.197 4.149 4.340 0.010 0.000 0.208 43 L C 2.068 178.973 176.870 0.058 0.000 1.073 43 L CA 1.458 56.339 54.840 0.068 0.000 0.745 43 L CB -0.453 41.627 42.059 0.035 0.000 0.894 43 L HN 0.161 nan 8.230 nan 0.000 0.432 44 I N -0.961 119.631 120.570 0.037 0.000 2.208 44 I HA -0.348 3.828 4.170 0.010 0.000 0.245 44 I C 2.524 178.680 176.117 0.065 0.000 1.097 44 I CA 1.787 63.093 61.300 0.010 0.000 1.363 44 I CB -1.249 36.726 38.000 -0.042 0.000 1.051 44 I HN 0.435 nan 8.210 nan 0.000 0.413 45 Y N 2.242 122.536 120.300 -0.010 0.000 2.097 45 Y HA -0.302 4.254 4.550 0.010 0.000 0.282 45 Y C 2.663 178.567 175.900 0.005 0.000 1.152 45 Y CA 2.025 60.129 58.100 0.006 0.000 1.136 45 Y CB -0.357 38.114 38.460 0.018 0.000 0.975 45 Y HN 0.012 nan 8.280 nan 0.000 0.498 46 K N 0.234 120.662 120.400 0.048 0.000 2.044 46 K HA -0.207 4.119 4.320 0.010 0.000 0.210 46 K C 2.015 178.557 176.600 -0.097 0.000 1.049 46 K CA 2.309 58.555 56.287 -0.067 0.000 0.927 46 K CB -0.405 32.122 32.500 0.046 0.000 0.713 46 K HN 0.410 nan 8.250 nan 0.000 0.443 47 I N 1.045 121.600 120.570 -0.025 0.000 2.076 47 I HA -0.356 3.820 4.170 0.010 0.000 0.237 47 I C 2.532 178.638 176.117 -0.017 0.000 1.059 47 I CA 1.430 62.737 61.300 0.012 0.000 1.317 47 I CB -0.399 37.618 38.000 0.030 0.000 1.037 47 I HN 0.162 nan 8.210 nan 0.000 0.398 48 K N 1.175 121.545 120.400 -0.050 0.000 2.059 48 K HA -0.250 4.076 4.320 0.010 0.000 0.212 48 K C 2.213 178.736 176.600 -0.130 0.000 1.050 48 K CA 1.670 57.914 56.287 -0.072 0.000 0.927 48 K CB 0.023 32.481 32.500 -0.070 0.000 0.714 48 K HN 0.071 nan 8.250 nan 0.000 0.447 49 K N 0.530 120.774 120.400 -0.260 0.000 2.097 49 K HA -0.095 4.231 4.320 0.010 0.000 0.206 49 K C 2.132 178.645 176.600 -0.145 0.000 1.049 49 K CA 1.255 57.368 56.287 -0.290 0.000 0.933 49 K CB -0.257 31.910 32.500 -0.556 0.000 0.717 49 K HN 0.295 nan 8.250 nan 0.000 0.442 50 I N 0.549 121.062 120.570 -0.096 0.000 2.113 50 I HA -0.287 3.889 4.170 0.010 0.000 0.238 50 I C 1.893 178.049 176.117 0.065 0.000 1.070 50 I CA 0.965 62.254 61.300 -0.019 0.000 1.332 50 I CB -0.230 37.765 38.000 -0.009 0.000 1.044 50 I HN -0.020 nan 8.210 nan 0.000 0.402 51 L N 0.588 121.858 121.223 0.079 0.000 2.217 51 L HA 0.045 4.392 4.340 0.010 0.000 0.211 51 L C 1.788 178.667 176.870 0.014 0.000 1.107 51 L CA 1.398 56.291 54.840 0.088 0.000 0.783 51 L CB -1.495 40.612 42.059 0.080 0.000 0.919 51 L HN 0.492 nan 8.230 nan 0.000 0.442 52 G N 0.313 109.097 108.800 -0.026 0.000 2.179 52 G HA2 -0.285 3.681 3.960 0.010 0.000 0.257 52 G HA3 -0.285 3.681 3.960 0.010 0.000 0.257 52 G C 0.323 175.152 174.900 -0.118 0.000 1.010 52 G CA 0.780 45.844 45.100 -0.060 0.000 0.736 52 G HN 0.512 nan 8.290 nan 0.000 0.513 53 I N -4.860 115.637 120.570 -0.121 0.000 3.004 53 I HA 0.883 5.060 4.170 0.010 0.000 0.305 53 I C 0.305 176.361 176.117 -0.103 0.000 1.312 53 I CA -0.818 60.361 61.300 -0.201 0.000 0.992 53 I CB 2.201 40.042 38.000 -0.264 0.000 1.282 53 I HN 1.709 nan 8.210 nan 0.000 0.449 54 G N 2.525 111.269 108.800 -0.093 0.000 2.617 54 G HA2 0.195 4.161 3.960 0.010 0.000 0.686 54 G HA3 0.195 4.161 3.960 0.010 0.000 0.686 54 G C -1.835 173.055 174.900 -0.016 0.000 1.214 54 G CA -0.948 44.133 45.100 -0.033 0.000 0.796 54 G HN 0.684 nan 8.290 nan 0.000 0.654 55 I N 1.154 121.725 120.570 0.003 0.000 2.330 55 I HA 0.423 4.600 4.170 0.010 0.000 0.289 55 I C 0.906 177.026 176.117 0.006 0.000 1.001 55 I CA -0.598 60.711 61.300 0.015 0.000 1.193 55 I CB 1.580 39.597 38.000 0.029 0.000 1.345 55 I HN 0.518 nan 8.210 nan 0.000 0.461 56 V N 5.289 125.208 119.914 0.009 0.000 2.843 56 V HA 0.426 4.552 4.120 0.010 0.000 0.305 56 V C 0.462 176.542 176.094 -0.022 0.000 1.065 56 V CA 0.114 62.397 62.300 -0.029 0.000 1.116 56 V CB 1.231 33.060 31.823 0.011 0.000 0.968 56 V HN 0.799 nan 8.190 nan 0.000 0.487 57 S N 3.013 118.622 115.700 -0.153 0.000 2.562 57 S HA 0.695 5.171 4.470 0.010 0.000 0.274 57 S C -1.425 173.024 174.600 -0.250 0.000 1.160 57 S CA -0.504 57.656 58.200 -0.067 0.000 0.933 57 S CB 0.731 63.922 63.200 -0.015 0.000 1.100 57 S HN 0.377 nan 8.310 nan 0.000 0.468 58 F N 3.913 123.883 119.950 0.033 0.000 2.522 58 F HA 0.751 5.283 4.527 0.009 0.000 0.324 58 F C 0.636 176.452 175.800 0.026 0.000 1.077 58 F CA -0.620 57.397 58.000 0.028 0.000 0.944 58 F CB 1.852 40.865 39.000 0.023 0.000 1.175 58 F HN 0.606 nan 8.300 nan 0.000 0.468 59 R N 1.217 121.834 120.500 0.194 0.000 2.707 59 R HA 0.602 4.948 4.340 0.010 0.000 0.272 59 R C -1.914 174.450 176.300 0.106 0.000 1.011 59 R CA -1.219 54.957 56.100 0.127 0.000 0.893 59 R CB 2.382 32.729 30.300 0.078 0.000 1.233 59 R HN 0.627 nan 8.270 nan 0.000 0.464 60 K N 2.053 122.499 120.400 0.077 0.000 2.358 60 K HA 0.408 4.734 4.320 0.010 0.000 0.260 60 K C -1.058 175.566 176.600 0.040 0.000 0.956 60 K CA -0.681 55.640 56.287 0.056 0.000 0.834 60 K CB 1.673 34.201 32.500 0.047 0.000 1.102 60 K HN 0.609 nan 8.250 nan 0.000 0.431 61 R N 3.471 123.991 120.500 0.032 0.000 2.561 61 R HA 0.272 4.619 4.340 0.010 0.000 0.297 61 R C -0.065 176.246 176.300 0.018 0.000 0.969 61 R CA -0.341 55.773 56.100 0.023 0.000 0.879 61 R CB 1.186 31.497 30.300 0.018 0.000 1.178 61 R HN 1.001 nan 8.270 nan 0.000 0.445 62 N N 1.235 119.944 118.700 0.015 0.000 3.489 62 N HA -0.344 4.402 4.740 0.010 0.000 0.206 62 N C 0.170 175.688 175.510 0.014 0.000 0.368 62 N CA 2.057 55.115 53.050 0.012 0.000 2.164 62 N CB -0.637 37.856 38.487 0.010 0.000 1.440 62 N HN 0.641 nan 8.380 nan 0.000 0.372 63 E N -0.914 119.295 120.200 0.015 0.000 2.767 63 E HA 0.443 4.800 4.350 0.010 0.000 0.192 63 E C -1.664 174.948 176.600 0.020 0.000 0.938 63 E CA -0.140 56.269 56.400 0.016 0.000 1.312 63 E CB 0.744 30.451 29.700 0.012 0.000 1.072 63 E HN 0.357 nan 8.360 nan 0.000 0.511 64 I N 2.278 122.862 120.570 0.022 0.000 2.433 64 I HA 0.281 4.457 4.170 0.010 0.000 0.292 64 I C -0.618 175.522 176.117 0.038 0.000 1.001 64 I CA -1.071 60.245 61.300 0.028 0.000 1.119 64 I CB 1.161 39.174 38.000 0.021 0.000 1.289 64 I HN 0.016 nan 8.210 nan 0.000 0.438 65 E N 7.671 127.903 120.200 0.053 0.000 2.231 65 E HA 0.538 4.895 4.350 0.010 0.000 0.277 65 E C -1.226 175.426 176.600 0.086 0.000 0.999 65 E CA -0.823 55.626 56.400 0.083 0.000 0.827 65 E CB 1.736 31.501 29.700 0.108 0.000 1.101 65 E HN 0.316 nan 8.360 nan 0.000 0.393 66 M N 1.850 121.504 119.600 0.090 0.000 2.644 66 M HA 0.454 4.940 4.480 0.010 0.000 0.304 66 M C -0.865 175.428 176.300 -0.012 0.000 1.215 66 M CA -1.256 54.068 55.300 0.040 0.000 0.871 66 M CB 2.007 34.619 32.600 0.021 0.000 1.740 66 M HN 0.493 nan 8.290 nan 0.000 0.464 67 V N 1.233 121.079 119.914 -0.114 0.000 2.638 67 V HA 0.922 5.048 4.120 0.010 0.000 0.306 67 V C -1.439 174.525 176.094 -0.216 0.000 1.052 67 V CA -0.355 61.742 62.300 -0.337 0.000 0.885 67 V CB 1.656 33.171 31.823 -0.512 0.000 0.999 67 V HN 1.015 nan 8.190 nan 0.000 0.424 68 A N 5.972 128.664 122.820 -0.213 0.000 2.371 68 A HA 0.848 5.174 4.320 0.010 0.000 0.311 68 A C -1.364 176.162 177.584 -0.098 0.000 1.068 68 A CA -0.643 51.336 52.037 -0.097 0.000 0.744 68 A CB 1.700 20.700 19.000 -0.000 0.000 1.239 68 A HN 1.185 nan 8.150 nan 0.000 0.435 69 L N 2.532 123.714 121.223 -0.068 0.000 2.262 69 L HA 0.555 4.901 4.340 0.010 0.000 0.288 69 L C -0.087 176.765 176.870 -0.030 0.000 1.035 69 L CA 0.052 54.868 54.840 -0.040 0.000 0.820 69 L CB 0.387 42.433 42.059 -0.021 0.000 1.204 69 L HN 0.691 nan 8.230 nan 0.000 0.424 70 R N 6.099 126.589 120.500 -0.015 0.000 2.310 70 R HA 0.548 4.894 4.340 0.010 0.000 0.324 70 R C -1.048 175.252 176.300 -0.000 0.000 0.955 70 R CA -0.565 55.527 56.100 -0.014 0.000 0.830 70 R CB 1.383 31.703 30.300 0.033 0.000 1.154 70 R HN 0.555 nan 8.270 nan 0.000 0.458 71 I N 3.246 123.806 120.570 -0.017 0.000 2.330 71 I HA 0.291 4.467 4.170 0.010 0.000 0.286 71 I C 0.976 177.136 176.117 0.072 0.000 1.025 71 I CA -0.168 61.142 61.300 0.017 0.000 1.197 71 I CB 1.200 39.195 38.000 -0.010 0.000 1.358 71 I HN 0.528 nan 8.210 nan 0.000 0.467 72 R N 2.095 122.655 120.500 0.099 0.000 2.446 72 R HA 0.086 4.432 4.340 0.010 0.000 0.254 72 R C 0.297 176.677 176.300 0.134 0.000 0.918 72 R CA -0.173 56.008 56.100 0.135 0.000 1.069 72 R CB 0.449 30.816 30.300 0.112 0.000 1.194 72 R HN 0.565 nan 8.270 nan 0.000 0.534 73 D N 1.621 122.103 120.400 0.137 0.000 2.346 73 D HA -0.016 4.630 4.640 0.010 0.000 0.260 73 D C 0.332 176.677 176.300 0.075 0.000 1.252 73 D CA 0.358 54.432 54.000 0.124 0.000 0.895 73 D CB 0.981 41.935 40.800 0.258 0.000 1.097 73 D HN 0.032 nan 8.370 nan 0.000 0.489 74 K N 3.104 123.503 120.400 -0.002 0.000 2.103 74 K HA -0.141 4.185 4.320 0.010 0.000 0.207 74 K C 1.586 178.130 176.600 -0.092 0.000 1.048 74 K CA 0.869 57.112 56.287 -0.073 0.000 0.930 74 K CB 0.125 32.531 32.500 -0.156 0.000 0.716 74 K HN 0.468 nan 8.250 nan 0.000 0.444 75 N N 0.712 119.330 118.700 -0.138 0.000 2.120 75 N HA -0.153 4.593 4.740 0.010 0.000 0.188 75 N C 1.679 177.088 175.510 -0.168 0.000 1.024 75 N CA 1.449 54.383 53.050 -0.194 0.000 0.852 75 N CB -0.452 37.860 38.487 -0.291 0.000 1.003 75 N HN 0.454 nan 8.380 nan 0.000 0.424 76 H N 0.340 119.410 119.070 -0.001 0.000 2.462 76 H HA 0.136 4.698 4.556 0.010 0.000 0.292 76 H C 2.091 177.436 175.328 0.029 0.000 1.049 76 H CA 0.433 56.487 56.048 0.011 0.000 1.334 76 H CB 0.109 29.881 29.762 0.015 0.000 1.404 76 H HN 0.079 nan 8.280 nan 0.000 0.544 77 L N 0.357 121.667 121.223 0.145 0.000 2.072 77 L HA -0.140 4.206 4.340 0.010 0.000 0.205 77 L C 2.146 179.089 176.870 0.121 0.000 1.079 77 L CA 1.253 56.188 54.840 0.160 0.000 0.752 77 L CB -0.172 42.014 42.059 0.211 0.000 0.906 77 L HN 0.183 nan 8.230 nan 0.000 0.436 78 K N -0.108 120.315 120.400 0.038 0.000 2.057 78 K HA -0.134 4.192 4.320 0.010 0.000 0.207 78 K C 2.300 178.913 176.600 0.022 0.000 1.049 78 K CA 1.798 58.089 56.287 0.006 0.000 0.931 78 K CB -0.130 32.337 32.500 -0.055 0.000 0.714 78 K HN 0.350 nan 8.250 nan 0.000 0.440 79 S N 0.208 115.922 115.700 0.022 0.000 2.425 79 S HA -0.003 4.473 4.470 0.010 0.000 0.225 79 S C 1.858 176.475 174.600 0.027 0.000 1.024 79 S CA 0.782 58.993 58.200 0.018 0.000 0.951 79 S CB 0.213 63.421 63.200 0.013 0.000 0.796 79 S HN 0.147 nan 8.310 nan 0.000 0.498 80 K N -0.701 119.731 120.400 0.053 0.000 2.511 80 K HA 0.420 4.746 4.320 0.010 0.000 0.206 80 K C 1.383 178.002 176.600 0.032 0.000 1.333 80 K CA 0.055 56.353 56.287 0.019 0.000 0.957 80 K CB 0.291 32.808 32.500 0.027 0.000 1.172 80 K HN 0.133 nan 8.250 nan 0.000 0.547 81 I N 1.533 122.165 120.570 0.103 0.000 2.400 81 I HA -0.099 4.077 4.170 0.010 0.000 0.248 81 I C 1.928 178.217 176.117 0.288 0.000 1.109 81 I CA 1.078 62.489 61.300 0.184 0.000 1.425 81 I CB -0.717 37.381 38.000 0.163 0.000 1.094 81 I HN 0.169 nan 8.210 nan 0.000 0.425 82 L N 0.925 122.293 121.223 0.242 0.000 2.017 82 L HA -0.152 4.194 4.340 0.010 0.000 0.208 82 L C -0.123 176.859 176.870 0.187 0.000 1.073 82 L CA 1.712 56.725 54.840 0.288 0.000 0.745 82 L CB -2.342 39.837 42.059 0.199 0.000 0.894 82 L HN 0.165 nan 8.230 nan 0.000 0.432 83 P HA -0.165 nan 4.420 nan 0.000 0.215 83 P C 1.882 179.113 177.300 -0.114 0.000 1.153 83 P CA 1.459 64.537 63.100 -0.036 0.000 0.853 83 P CB 0.046 31.700 31.700 -0.076 0.000 0.788 84 I N -2.026 118.475 120.570 -0.116 0.000 2.151 84 I HA -0.265 3.911 4.170 0.010 0.000 0.243 84 I C 1.944 177.895 176.117 -0.275 0.000 1.080 84 I CA 1.661 62.831 61.300 -0.217 0.000 1.339 84 I CB -0.655 37.205 38.000 -0.233 0.000 1.039 84 I HN -0.151 nan 8.210 nan 0.000 0.409 85 F N 0.326 120.142 119.950 -0.224 0.000 2.661 85 F HA -0.085 4.450 4.527 0.012 0.000 0.298 85 F C 2.316 177.820 175.800 -0.494 0.000 1.137 85 F CA 0.665 58.388 58.000 -0.462 0.000 1.454 85 F CB -0.187 38.288 39.000 -0.875 0.000 1.103 85 F HN 0.009 nan 8.300 nan 0.000 0.577 86 E N 0.507 120.629 120.200 -0.129 0.000 2.042 86 E HA -0.125 4.231 4.350 0.010 0.000 0.189 86 E C 2.145 178.601 176.600 -0.241 0.000 0.974 86 E CA 0.907 57.246 56.400 -0.103 0.000 0.806 86 E CB -0.033 29.654 29.700 -0.021 0.000 0.769 86 E HN 0.152 nan 8.360 nan 0.000 0.451 87 K N -0.610 119.567 120.400 -0.371 0.000 2.032 87 K HA -0.130 4.196 4.320 0.010 0.000 0.209 87 K C -0.124 175.945 176.600 -0.884 0.000 1.048 87 K CA 1.306 57.207 56.287 -0.644 0.000 0.927 87 K CB -0.119 31.861 32.500 -0.866 0.000 0.712 87 K HN 0.146 nan 8.250 nan 0.000 0.441 88 Y N 1.153 121.129 120.300 -0.539 0.000 2.919 88 Y HA 0.381 4.937 4.550 0.010 0.000 0.341 88 Y C -2.368 173.127 175.900 -0.675 0.000 1.045 88 Y CA -3.181 54.306 58.100 -1.020 0.000 1.218 88 Y CB 0.775 38.610 38.460 -1.041 0.000 1.137 88 Y HN 0.055 nan 8.280 nan 0.000 0.577 89 P HA 0.047 nan 4.420 nan 0.000 0.269 89 P C 0.179 177.249 177.300 -0.384 0.000 1.215 89 P CA -0.007 62.934 63.100 -0.265 0.000 0.780 89 P CB 0.775 32.363 31.700 -0.187 0.000 0.898 90 M N 1.410 120.853 119.600 -0.262 0.000 2.232 90 M HA 0.140 4.626 4.480 0.010 0.000 0.321 90 M C 0.668 176.651 176.300 -0.529 0.000 1.101 90 M CA 0.803 55.943 55.300 -0.266 0.000 1.181 90 M CB -0.022 32.627 32.600 0.081 0.000 1.432 90 M HN 0.353 nan 8.290 nan 0.000 0.457 91 F N -0.742 119.063 119.950 -0.242 0.000 2.622 91 F HA 0.050 4.583 4.527 0.010 0.000 0.288 91 F C 1.746 177.441 175.800 -0.175 0.000 1.120 91 F CA -0.282 57.526 58.000 -0.321 0.000 1.423 91 F CB 0.169 38.791 39.000 -0.630 0.000 1.127 91 F HN 0.610 nan 8.300 nan 0.000 0.588 92 S N -0.326 115.425 115.700 0.084 0.000 2.707 92 S HA 0.171 4.647 4.470 0.010 0.000 0.276 92 S C 0.644 175.289 174.600 0.075 0.000 1.179 92 S CA -0.583 57.682 58.200 0.108 0.000 0.992 92 S CB 0.663 63.979 63.200 0.193 0.000 1.030 92 S HN 0.277 nan 8.310 nan 0.000 0.554 93 N N 0.277 119.052 118.700 0.125 0.000 2.519 93 N HA -0.080 4.666 4.740 0.010 0.000 0.186 93 N C 1.664 177.311 175.510 0.228 0.000 1.062 93 N CA 0.358 53.517 53.050 0.181 0.000 0.910 93 N CB -0.157 38.505 38.487 0.292 0.000 0.958 93 N HN 0.547 nan 8.380 nan 0.000 0.445 94 K N 1.210 121.736 120.400 0.211 0.000 2.160 94 K HA -0.267 4.059 4.320 0.010 0.000 0.206 94 K C 1.917 178.635 176.600 0.196 0.000 1.047 94 K CA 1.223 57.657 56.287 0.246 0.000 0.930 94 K CB -0.009 32.660 32.500 0.281 0.000 0.720 94 K HN 0.130 nan 8.250 nan 0.000 0.450 95 Q N 0.081 119.925 119.800 0.073 0.000 2.248 95 Q HA -0.199 4.148 4.340 0.010 0.000 0.208 95 Q C 1.410 177.408 176.000 -0.003 0.000 0.984 95 Q CA 1.735 57.530 55.803 -0.014 0.000 0.875 95 Q CB -0.441 28.200 28.738 -0.162 0.000 0.910 95 Q HN 0.491 nan 8.270 nan 0.000 0.433 96 Y N 0.086 120.469 120.300 0.138 0.000 2.224 96 Y HA -0.207 4.349 4.550 0.010 0.000 0.289 96 Y C 1.846 177.800 175.900 0.090 0.000 1.146 96 Y CA 0.929 59.115 58.100 0.144 0.000 1.182 96 Y CB -0.028 38.564 38.460 0.219 0.000 0.983 96 Y HN 0.238 nan 8.280 nan 0.000 0.524 97 D N -0.790 119.772 120.400 0.271 0.000 2.144 97 D HA -0.232 4.414 4.640 0.010 0.000 0.199 97 D C 1.787 177.999 176.300 -0.147 0.000 0.984 97 D CA 1.336 55.378 54.000 0.069 0.000 0.834 97 D CB -0.809 40.122 40.800 0.219 0.000 0.955 97 D HN 0.396 nan 8.370 nan 0.000 0.465 98 Y N 1.433 121.517 120.300 -0.361 0.000 2.145 98 Y HA -0.165 4.391 4.550 0.010 0.000 0.286 98 Y C 2.121 177.816 175.900 -0.342 0.000 1.145 98 Y CA 1.372 59.031 58.100 -0.736 0.000 1.148 98 Y CB -0.474 37.524 38.460 -0.770 0.000 0.981 98 Y HN -0.088 nan 8.280 nan 0.000 0.507 99 L N 0.119 121.156 121.223 -0.309 0.000 2.046 99 L HA -0.230 4.116 4.340 0.010 0.000 0.208 99 L C 2.828 179.547 176.870 -0.252 0.000 1.077 99 L CA 1.635 56.305 54.840 -0.284 0.000 0.747 99 L CB -0.681 41.363 42.059 -0.025 0.000 0.896 99 L HN 0.171 nan 8.230 nan 0.000 0.432 100 R N 0.093 120.469 120.500 -0.206 0.000 2.091 100 R HA -0.231 4.115 4.340 0.010 0.000 0.238 100 R C 2.352 178.534 176.300 -0.198 0.000 1.136 100 R CA 1.869 57.819 56.100 -0.250 0.000 0.959 100 R CB -0.497 29.463 30.300 -0.568 0.000 0.856 100 R HN 0.257 nan 8.270 nan 0.000 0.437 101 F N 1.807 121.530 119.950 -0.378 0.000 2.039 101 F HA -0.228 4.304 4.527 0.009 0.000 0.294 101 F C 2.702 178.362 175.800 -0.234 0.000 1.130 101 F CA 2.323 60.173 58.000 -0.249 0.000 1.189 101 F CB -0.262 38.528 39.000 -0.351 0.000 0.983 101 F HN 0.036 nan 8.300 nan 0.000 0.471 102 R N 0.450 120.812 120.500 -0.231 0.000 2.115 102 R HA -0.134 4.212 4.340 0.010 0.000 0.230 102 R C 1.754 177.923 176.300 -0.219 0.000 1.111 102 R CA 1.800 57.739 56.100 -0.268 0.000 0.976 102 R CB -1.128 28.909 30.300 -0.438 0.000 0.870 102 R HN 0.202 nan 8.270 nan 0.000 0.445 103 N N 1.302 119.882 118.700 -0.201 0.000 2.069 103 N HA -0.159 4.587 4.740 0.010 0.000 0.191 103 N C 1.776 177.223 175.510 -0.104 0.000 1.031 103 N CA 2.037 55.009 53.050 -0.129 0.000 0.852 103 N CB -0.554 37.871 38.487 -0.102 0.000 1.018 103 N HN 0.458 nan 8.380 nan 0.000 0.423 104 A N 0.852 123.618 122.820 -0.091 0.000 1.873 104 A HA -0.070 4.256 4.320 0.010 0.000 0.215 104 A C 2.218 179.749 177.584 -0.089 0.000 1.186 104 A CA 0.943 52.968 52.037 -0.021 0.000 0.616 104 A CB -0.747 18.285 19.000 0.054 0.000 0.823 104 A HN 0.223 nan 8.150 nan 0.000 0.442 105 L N -0.263 120.807 121.223 -0.255 0.000 2.017 105 L HA -0.079 4.267 4.340 0.010 0.000 0.208 105 L C 2.232 178.900 176.870 -0.336 0.000 1.073 105 L CA 1.727 56.221 54.840 -0.577 0.000 0.745 105 L CB -0.548 41.124 42.059 -0.644 0.000 0.894 105 L HN 0.404 nan 8.230 nan 0.000 0.432 106 L N -1.070 120.026 121.223 -0.211 0.000 2.179 106 L HA -0.058 4.288 4.340 0.010 0.000 0.208 106 L C 2.336 179.141 176.870 -0.108 0.000 1.096 106 L CA 1.042 55.796 54.840 -0.143 0.000 0.779 106 L CB -0.484 41.511 42.059 -0.107 0.000 0.922 106 L HN 0.440 nan 8.230 nan 0.000 0.443 107 S N -0.729 114.915 115.700 -0.094 0.000 2.562 107 S HA 0.097 4.573 4.470 0.010 0.000 0.221 107 S C 1.460 176.030 174.600 -0.050 0.000 0.975 107 S CA 0.394 58.559 58.200 -0.059 0.000 0.918 107 S CB 0.220 63.396 63.200 -0.041 0.000 0.772 107 S HN 0.499 nan 8.310 nan 0.000 0.531 108 G N 1.905 110.655 108.800 -0.082 0.000 2.171 108 G HA2 -0.253 3.714 3.960 0.010 0.000 0.238 108 G HA3 -0.253 3.714 3.960 0.010 0.000 0.238 108 G C -0.054 174.835 174.900 -0.017 0.000 1.039 108 G CA 0.088 45.143 45.100 -0.075 0.000 0.759 108 G HN 1.090 nan 8.290 nan 0.000 0.501 109 I N -1.369 119.210 120.570 0.016 0.000 2.416 109 I HA 0.693 4.869 4.170 0.010 0.000 0.288 109 I C 0.906 177.081 176.117 0.096 0.000 1.051 109 I CA -0.651 60.696 61.300 0.079 0.000 1.375 109 I CB 0.855 38.903 38.000 0.079 0.000 1.407 109 I HN 0.021 nan 8.210 nan 0.000 0.516 110 I N 6.812 127.396 120.570 0.023 0.000 4.541 110 I HA 0.347 4.523 4.170 0.010 0.000 0.337 110 I C -0.975 174.983 176.117 -0.265 0.000 1.338 110 I CA -0.334 60.903 61.300 -0.105 0.000 1.244 110 I CB 0.129 38.013 38.000 -0.193 0.000 1.417 110 I HN 0.567 nan 8.210 nan 0.000 0.501 111 Y N -0.042 120.264 120.300 0.010 0.000 2.360 111 Y HA 0.341 4.896 4.550 0.008 0.000 0.337 111 Y C 1.073 176.935 175.900 -0.063 0.000 1.039 111 Y CA -0.779 57.275 58.100 -0.077 0.000 1.109 111 Y CB 1.198 39.590 38.460 -0.114 0.000 1.201 111 Y HN -0.011 nan 8.280 nan 0.000 0.458 112 L N 1.652 122.907 121.223 0.054 0.000 2.129 112 L HA -0.198 4.148 4.340 0.010 0.000 0.212 112 L C 1.804 178.688 176.870 0.024 0.000 1.087 112 L CA 1.881 56.732 54.840 0.018 0.000 0.757 112 L CB -0.391 41.665 42.059 -0.004 0.000 0.896 112 L HN 0.744 nan 8.230 nan 0.000 0.434 113 E N -0.442 119.777 120.200 0.031 0.000 2.171 113 E HA -0.230 4.126 4.350 0.010 0.000 0.197 113 E C 1.462 178.070 176.600 0.014 0.000 0.997 113 E CA 1.474 57.877 56.400 0.006 0.000 0.810 113 E CB -0.133 29.549 29.700 -0.029 0.000 0.738 113 E HN 0.704 nan 8.360 nan 0.000 0.467 114 D N 0.241 120.669 120.400 0.046 0.000 2.216 114 D HA -0.039 4.607 4.640 0.010 0.000 0.208 114 D C 0.798 177.116 176.300 0.030 0.000 0.960 114 D CA 0.053 54.078 54.000 0.042 0.000 0.861 114 D CB -0.073 40.778 40.800 0.086 0.000 0.985 114 D HN 0.055 nan 8.370 nan 0.000 0.493 115 L N 3.494 124.733 121.223 0.026 0.000 2.565 115 L HA 0.157 4.503 4.340 0.010 0.000 0.275 115 L C -2.282 174.598 176.870 0.017 0.000 1.137 115 L CA -0.988 53.858 54.840 0.009 0.000 0.915 115 L CB 0.054 42.102 42.059 -0.018 0.000 1.232 115 L HN -0.251 nan 8.230 nan 0.000 0.473 116 P HA 0.060 nan 4.420 nan 0.000 0.268 116 P C -0.839 176.497 177.300 0.060 0.000 1.205 116 P CA -0.298 62.824 63.100 0.036 0.000 0.771 116 P CB 0.376 32.100 31.700 0.040 0.000 0.858 117 D N 1.162 121.593 120.400 0.052 0.000 2.533 117 D HA -0.092 4.554 4.640 0.010 0.000 0.236 117 D C -0.495 175.874 176.300 0.114 0.000 1.137 117 D CA 0.985 55.024 54.000 0.064 0.000 0.867 117 D CB 0.164 40.980 40.800 0.027 0.000 1.170 117 D HN 0.335 nan 8.370 nan 0.000 0.474 118 Y N 1.243 121.541 120.300 -0.003 0.000 2.341 118 Y HA 0.304 4.859 4.550 0.008 0.000 0.338 118 Y C -0.567 175.335 175.900 0.003 0.000 0.965 118 Y CA -0.658 57.443 58.100 0.001 0.000 1.108 118 Y CB 1.802 40.270 38.460 0.014 0.000 1.180 118 Y HN 0.126 nan 8.280 nan 0.000 0.458 119 T N 7.408 121.537 114.554 -0.708 0.000 2.815 119 T HA 0.337 4.693 4.350 0.010 0.000 0.289 119 T C -0.762 173.368 174.700 -0.951 0.000 1.000 119 T CA -0.823 60.836 62.100 -0.735 0.000 0.958 119 T CB 0.248 68.927 68.868 -0.316 0.000 0.944 119 T HN 0.879 nan 8.240 nan 0.000 0.442 120 R N 3.930 123.895 120.500 -0.891 0.000 2.504 120 R HA 0.154 4.501 4.340 0.010 0.000 0.291 120 R C 0.369 176.516 176.300 -0.255 0.000 0.974 120 R CA 0.241 56.114 56.100 -0.379 0.000 1.077 120 R CB 0.157 30.457 30.300 -0.000 0.000 0.926 120 R HN 0.612 nan 8.270 nan 0.000 0.407 121 S N 1.779 117.279 115.700 -0.333 0.000 2.576 121 S HA -0.004 4.473 4.470 0.010 0.000 0.276 121 S C 0.368 174.851 174.600 -0.195 0.000 1.339 121 S CA -0.272 57.659 58.200 -0.448 0.000 1.039 121 S CB 0.733 63.319 63.200 -1.022 0.000 0.902 121 S HN 0.796 nan 8.310 nan 0.000 0.516 122 D N 2.348 122.688 120.400 -0.101 0.000 2.462 122 D HA 0.091 4.737 4.640 0.010 0.000 0.221 122 D C -0.503 175.836 176.300 0.065 0.000 1.173 122 D CA -0.280 53.739 54.000 0.031 0.000 0.831 122 D CB 0.037 40.844 40.800 0.012 0.000 1.001 122 D HN 0.434 nan 8.370 nan 0.000 0.499 123 E N 2.093 122.326 120.200 0.055 0.000 2.290 123 E HA 0.226 4.582 4.350 0.010 0.000 0.277 123 E C -2.203 174.518 176.600 0.202 0.000 1.035 123 E CA -1.776 54.686 56.400 0.104 0.000 0.873 123 E CB 0.843 30.584 29.700 0.068 0.000 1.029 123 E HN 0.195 nan 8.360 nan 0.000 0.419 124 P HA -0.037 nan 4.420 nan 0.000 0.264 124 P C 0.266 177.629 177.300 0.104 0.000 1.193 124 P CA 0.081 63.244 63.100 0.104 0.000 0.763 124 P CB 0.467 32.202 31.700 0.059 0.000 0.810 125 L N 2.612 123.876 121.223 0.068 0.000 2.664 125 L HA 0.355 4.701 4.340 0.010 0.000 0.233 125 L C -0.046 176.822 176.870 -0.003 0.000 1.113 125 L CA 0.790 55.637 54.840 0.012 0.000 0.896 125 L CB 0.080 42.085 42.059 -0.089 0.000 1.163 125 L HN 0.311 nan 8.230 nan 0.000 0.497 126 N N -1.845 116.857 118.700 0.002 0.000 2.961 126 N HA 0.418 5.164 4.740 0.010 0.000 0.245 126 N C -1.375 174.118 175.510 -0.028 0.000 1.404 126 N CA 0.077 53.117 53.050 -0.017 0.000 0.880 126 N CB 1.834 40.310 38.487 -0.019 0.000 1.461 126 N HN -0.032 nan 8.380 nan 0.000 0.510 127 S N -0.831 114.836 115.700 -0.055 0.000 2.671 127 S HA 0.591 5.067 4.470 0.010 0.000 0.299 127 S C 1.277 175.807 174.600 -0.118 0.000 1.116 127 S CA -0.641 57.519 58.200 -0.066 0.000 0.912 127 S CB 1.269 64.438 63.200 -0.052 0.000 1.130 127 S HN 0.423 nan 8.310 nan 0.000 0.501 128 I N 1.286 121.786 120.570 -0.117 0.000 2.163 128 I HA -0.173 4.003 4.170 0.010 0.000 0.243 128 I C 2.783 178.774 176.117 -0.211 0.000 1.085 128 I CA 1.913 63.111 61.300 -0.170 0.000 1.347 128 I CB -0.370 37.559 38.000 -0.117 0.000 1.044 128 I HN 0.952 nan 8.210 nan 0.000 0.408 129 E N 0.468 120.581 120.200 -0.145 0.000 2.077 129 E HA -0.263 4.094 4.350 0.010 0.000 0.193 129 E C 2.331 178.835 176.600 -0.160 0.000 0.989 129 E CA 1.645 57.963 56.400 -0.136 0.000 0.800 129 E CB -0.060 29.590 29.700 -0.084 0.000 0.746 129 E HN 0.554 nan 8.360 nan 0.000 0.452 130 S N 0.220 115.836 115.700 -0.139 0.000 2.382 130 S HA -0.177 4.299 4.470 0.010 0.000 0.228 130 S C 2.002 176.472 174.600 -0.216 0.000 1.027 130 S CA 1.268 59.392 58.200 -0.127 0.000 0.991 130 S CB -0.520 62.637 63.200 -0.071 0.000 0.823 130 S HN 0.347 nan 8.310 nan 0.000 0.469 131 I N 0.670 121.023 120.570 -0.361 0.000 2.162 131 I HA -0.058 4.118 4.170 0.010 0.000 0.238 131 I C 2.227 177.734 176.117 -1.018 0.000 1.076 131 I CA 0.773 61.630 61.300 -0.737 0.000 1.353 131 I CB -0.480 36.992 38.000 -0.880 0.000 1.063 131 I HN 0.225 nan 8.210 nan 0.000 0.408 132 I N 1.268 121.310 120.570 -0.879 0.000 2.381 132 I HA -0.331 3.845 4.170 0.010 0.000 0.255 132 I C 1.805 177.702 176.117 -0.368 0.000 1.140 132 I CA 1.566 62.444 61.300 -0.703 0.000 1.404 132 I CB -1.023 36.783 38.000 -0.322 0.000 1.075 132 I HN 0.338 nan 8.210 nan 0.000 0.433 133 N N -0.456 118.076 118.700 -0.279 0.000 2.270 133 N HA 0.051 4.797 4.740 0.010 0.000 0.198 133 N C 0.132 175.586 175.510 -0.094 0.000 1.117 133 N CA 0.117 53.093 53.050 -0.123 0.000 0.845 133 N CB 0.395 38.832 38.487 -0.083 0.000 0.980 133 N HN 0.276 nan 8.380 nan 0.000 0.486 134 T N 0.560 115.010 114.554 -0.172 0.000 2.832 134 T HA 0.013 4.369 4.350 0.010 0.000 0.296 134 T C 1.657 176.333 174.700 -0.039 0.000 0.968 134 T CA -0.268 61.761 62.100 -0.119 0.000 1.107 134 T CB 1.757 70.499 68.868 -0.211 0.000 0.916 134 T HN 0.167 nan 8.240 nan 0.000 0.517 135 S N 3.239 118.981 115.700 0.069 0.000 2.372 135 S HA -0.265 4.211 4.470 0.010 0.000 0.227 135 S C 1.769 176.505 174.600 0.227 0.000 1.044 135 S CA 1.847 60.149 58.200 0.169 0.000 1.050 135 S CB -0.892 62.446 63.200 0.230 0.000 0.901 135 S HN 0.897 nan 8.310 nan 0.000 0.447 136 Y N -1.120 119.339 120.300 0.265 0.000 2.466 136 Y HA 0.450 5.006 4.550 0.010 0.000 0.272 136 Y C 1.677 177.756 175.900 0.298 0.000 1.169 136 Y CA -0.783 57.468 58.100 0.252 0.000 1.285 136 Y CB -0.760 37.867 38.460 0.278 0.000 1.078 136 Y HN 0.199 nan 8.280 nan 0.000 0.523 137 F N 2.601 122.432 119.950 -0.198 0.000 2.115 137 F HA -0.299 4.234 4.527 0.010 0.000 0.300 137 F C 2.545 178.365 175.800 0.033 0.000 1.092 137 F CA 2.025 59.898 58.000 -0.211 0.000 1.245 137 F CB -0.599 38.082 39.000 -0.532 0.000 0.995 137 F HN 0.273 nan 8.300 nan 0.000 0.481 138 S N 0.027 115.714 115.700 -0.022 0.000 2.406 138 S HA 0.004 4.480 4.470 0.010 0.000 0.228 138 S C 2.218 176.886 174.600 0.113 0.000 1.020 138 S CA 0.585 58.819 58.200 0.057 0.000 0.965 138 S CB -1.011 62.387 63.200 0.330 0.000 0.798 138 S HN 0.415 nan 8.310 nan 0.000 0.488 139 A N 0.918 123.817 122.820 0.131 0.000 1.897 139 A HA 0.051 4.378 4.320 0.010 0.000 0.215 139 A C 1.842 179.529 177.584 0.171 0.000 1.181 139 A CA 1.078 53.191 52.037 0.127 0.000 0.620 139 A CB -1.420 17.624 19.000 0.073 0.000 0.821 139 A HN 0.767 nan 8.150 nan 0.000 0.443 140 W N 0.524 121.853 121.300 0.049 0.000 2.318 140 W HA -0.239 4.426 4.660 0.010 0.000 0.313 140 W C 1.696 178.192 176.519 -0.038 0.000 1.221 140 W CA 2.123 59.505 57.345 0.061 0.000 1.266 140 W CB -0.351 29.267 29.460 0.262 0.000 1.150 140 W HN 0.298 nan 8.180 nan 0.000 0.496 141 L N 0.298 121.483 121.223 -0.064 0.000 2.141 141 L HA -0.131 4.215 4.340 0.010 0.000 0.209 141 L C 2.124 178.940 176.870 -0.089 0.000 1.094 141 L CA 1.857 56.539 54.840 -0.262 0.000 0.763 141 L CB -0.982 40.814 42.059 -0.438 0.000 0.908 141 L HN -0.026 nan 8.230 nan 0.000 0.437 142 V N -0.213 119.748 119.914 0.078 0.000 2.427 142 V HA -0.143 3.983 4.120 0.010 0.000 0.248 142 V C 2.590 178.685 176.094 0.003 0.000 1.051 142 V CA 1.597 63.995 62.300 0.162 0.000 1.048 142 V CB -1.588 30.375 31.823 0.233 0.000 0.666 142 V HN 0.600 nan 8.190 nan 0.000 0.456 143 G N -1.098 107.526 108.800 -0.292 0.000 2.408 143 G HA2 -0.261 3.705 3.960 0.010 0.000 0.217 143 G HA3 -0.261 3.705 3.960 0.010 0.000 0.217 143 G C 1.514 176.112 174.900 -0.502 0.000 1.150 143 G CA 0.618 45.237 45.100 -0.802 0.000 0.776 143 G HN 0.467 nan 8.290 nan 0.000 0.542 144 F N 0.923 120.447 119.950 -0.710 0.000 2.293 144 F HA 0.232 4.765 4.527 0.010 0.000 0.297 144 F C 2.370 177.988 175.800 -0.304 0.000 1.089 144 F CA 0.368 57.995 58.000 -0.621 0.000 1.377 144 F CB 0.019 38.387 39.000 -1.054 0.000 1.051 144 F HN 0.060 nan 8.300 nan 0.000 0.511 145 I N -0.113 120.395 120.570 -0.103 0.000 2.202 145 I HA -0.255 3.921 4.170 0.010 0.000 0.242 145 I C 2.370 178.458 176.117 -0.048 0.000 1.091 145 I CA 1.491 62.787 61.300 -0.007 0.000 1.368 145 I CB -0.428 37.671 38.000 0.165 0.000 1.058 145 I HN 0.057 nan 8.210 nan 0.000 0.410 146 E N 1.295 121.467 120.200 -0.046 0.000 2.086 146 E HA -0.300 4.056 4.350 0.010 0.000 0.200 146 E C 2.041 178.568 176.600 -0.120 0.000 1.012 146 E CA 2.213 58.592 56.400 -0.036 0.000 0.812 146 E CB -0.135 29.534 29.700 -0.053 0.000 0.743 146 E HN 0.482 nan 8.360 nan 0.000 0.453 147 A N 0.131 122.806 122.820 -0.241 0.000 1.843 147 A HA -0.081 4.246 4.320 0.010 0.000 0.213 147 A C 1.956 179.361 177.584 -0.300 0.000 1.202 147 A CA 1.531 53.404 52.037 -0.272 0.000 0.607 147 A CB -0.278 18.529 19.000 -0.322 0.000 0.847 147 A HN 0.244 nan 8.150 nan 0.000 0.445 148 E N -0.268 119.657 120.200 -0.458 0.000 2.447 148 E HA 0.140 4.496 4.350 0.010 0.000 0.204 148 E C 1.122 177.505 176.600 -0.361 0.000 0.977 148 E CA 0.469 56.590 56.400 -0.464 0.000 0.950 148 E CB -0.289 28.947 29.700 -0.773 0.000 0.975 148 E HN 0.438 nan 8.360 nan 0.000 0.496 149 G N 0.962 109.580 108.800 -0.304 0.000 2.606 149 G HA2 0.252 4.218 3.960 0.010 0.000 0.252 149 G HA3 0.252 4.218 3.960 0.010 0.000 0.252 149 G C -0.481 174.202 174.900 -0.361 0.000 1.206 149 G CA -0.082 44.812 45.100 -0.344 0.000 0.861 149 G HN 0.238 nan 8.290 nan 0.000 0.561 150 C N 0.716 119.653 119.300 -0.606 0.000 2.701 150 C HA 0.739 5.205 4.460 0.010 0.000 0.336 150 C C -1.473 173.141 174.990 -0.627 0.000 1.123 150 C CA -1.384 57.374 59.018 -0.432 0.000 1.326 150 C CB -0.265 27.294 27.740 -0.301 0.000 1.833 150 C HN 0.503 nan 8.230 nan 0.000 0.473 151 F N 4.330 124.129 119.950 -0.252 0.000 2.427 151 F HA 0.674 5.207 4.527 0.010 0.000 0.348 151 F C 0.496 176.145 175.800 -0.252 0.000 1.125 151 F CA -0.131 57.513 58.000 -0.594 0.000 0.989 151 F CB 1.952 40.329 39.000 -1.038 0.000 1.165 151 F HN 0.663 nan 8.300 nan 0.000 0.442 152 S N 2.833 118.628 115.700 0.159 0.000 2.540 152 S HA 0.861 5.337 4.470 0.010 0.000 0.275 152 S C -1.567 173.326 174.600 0.488 0.000 1.123 152 S CA -0.528 57.875 58.200 0.339 0.000 0.907 152 S CB 1.415 64.768 63.200 0.256 0.000 1.081 152 S HN 0.320 nan 8.310 nan 0.000 0.476 153 V N 5.486 125.618 119.914 0.364 0.000 2.540 153 V HA 0.761 4.887 4.120 0.010 0.000 0.302 153 V C -1.126 175.084 176.094 0.194 0.000 1.035 153 V CA -0.552 61.841 62.300 0.155 0.000 0.873 153 V CB 0.950 32.809 31.823 0.060 0.000 0.992 153 V HN 0.928 nan 8.190 nan 0.000 0.428 154 Y N 1.474 121.826 120.300 0.087 0.000 2.689 154 Y HA 0.688 5.244 4.550 0.011 0.000 0.333 154 Y C -0.780 175.162 175.900 0.070 0.000 1.208 154 Y CA -1.613 56.528 58.100 0.068 0.000 1.055 154 Y CB 1.266 39.764 38.460 0.063 0.000 1.304 154 Y HN 0.398 nan 8.280 nan 0.000 0.455 155 K N 1.449 121.995 120.400 0.245 0.000 2.174 155 K HA 0.249 4.575 4.320 0.010 0.000 0.275 155 K C 0.313 177.064 176.600 0.252 0.000 1.015 155 K CA -0.697 55.689 56.287 0.165 0.000 0.933 155 K CB 1.962 34.539 32.500 0.130 0.000 1.025 155 K HN 0.740 nan 8.250 nan 0.000 0.463 156 L N 2.533 123.874 121.223 0.197 0.000 2.187 156 L HA -0.155 4.191 4.340 0.010 0.000 0.213 156 L C 0.171 177.125 176.870 0.140 0.000 1.100 156 L CA 1.694 56.650 54.840 0.192 0.000 0.765 156 L CB -0.440 41.717 42.059 0.164 0.000 0.904 156 L HN 0.826 nan 8.230 nan 0.000 0.437 157 N N -3.385 115.386 118.700 0.120 0.000 3.043 157 N HA 0.032 4.779 4.740 0.010 0.000 0.243 157 N C -0.139 175.415 175.510 0.074 0.000 1.347 157 N CA -0.528 52.571 53.050 0.082 0.000 0.896 157 N CB 0.810 39.328 38.487 0.052 0.000 1.501 157 N HN -0.171 nan 8.380 nan 0.000 0.504 158 K N -0.147 120.287 120.400 0.056 0.000 2.057 158 K HA -0.154 4.172 4.320 0.010 0.000 0.207 158 K C 0.664 177.289 176.600 0.042 0.000 1.049 158 K CA 2.418 58.734 56.287 0.048 0.000 0.931 158 K CB -0.210 32.312 32.500 0.036 0.000 0.714 158 K HN 0.621 nan 8.250 nan 0.000 0.440 159 D N 0.086 120.508 120.400 0.036 0.000 2.347 159 D HA -0.027 4.619 4.640 0.010 0.000 0.213 159 D C 0.054 176.375 176.300 0.035 0.000 0.985 159 D CA 0.373 54.391 54.000 0.030 0.000 0.879 159 D CB -0.136 40.677 40.800 0.022 0.000 0.919 159 D HN 0.072 nan 8.370 nan 0.000 0.526 160 D N -0.946 119.483 120.400 0.048 0.000 2.326 160 D HA 0.200 4.846 4.640 0.010 0.000 0.248 160 D C 0.235 176.579 176.300 0.075 0.000 1.001 160 D CA -0.627 53.409 54.000 0.059 0.000 0.961 160 D CB 1.648 42.487 40.800 0.065 0.000 1.183 160 D HN -0.340 nan 8.370 nan 0.000 0.502 161 D N -0.132 120.318 120.400 0.084 0.000 2.354 161 D HA -0.050 4.596 4.640 0.010 0.000 0.209 161 D C -0.240 176.108 176.300 0.080 0.000 1.015 161 D CA 0.078 54.119 54.000 0.068 0.000 0.867 161 D CB 0.055 40.880 40.800 0.041 0.000 0.933 161 D HN 0.384 nan 8.370 nan 0.000 0.520 162 Y N 1.524 121.822 120.300 -0.003 0.000 2.729 162 Y HA 0.034 4.591 4.550 0.010 0.000 0.331 162 Y C 0.236 176.125 175.900 -0.018 0.000 1.208 162 Y CA 0.400 58.492 58.100 -0.012 0.000 1.521 162 Y CB 0.165 38.617 38.460 -0.012 0.000 1.233 162 Y HN -0.174 nan 8.280 nan 0.000 0.539 163 L N 6.977 128.061 121.223 -0.232 0.000 2.334 163 L HA 0.501 4.847 4.340 0.010 0.000 0.275 163 L C -0.482 176.282 176.870 -0.178 0.000 1.036 163 L CA -0.705 54.038 54.840 -0.163 0.000 0.807 163 L CB 1.400 43.364 42.059 -0.158 0.000 1.231 163 L HN 0.507 nan 8.230 nan 0.000 0.438 164 I N 1.652 122.078 120.570 -0.240 0.000 2.465 164 I HA 0.502 4.678 4.170 0.010 0.000 0.291 164 I C -0.215 175.724 176.117 -0.296 0.000 1.014 164 I CA -0.610 60.553 61.300 -0.229 0.000 1.093 164 I CB 2.106 39.883 38.000 -0.372 0.000 1.267 164 I HN 0.611 nan 8.210 nan 0.000 0.431 165 A N 4.399 127.176 122.820 -0.072 0.000 2.292 165 A HA 0.691 5.017 4.320 0.010 0.000 0.319 165 A C -0.391 177.323 177.584 0.217 0.000 1.206 165 A CA -0.361 51.621 52.037 -0.093 0.000 0.835 165 A CB 1.287 19.855 19.000 -0.720 0.000 1.164 165 A HN 0.618 nan 8.150 nan 0.000 0.505 166 S N 1.537 117.523 115.700 0.478 0.000 2.526 166 S HA 0.747 5.223 4.470 0.010 0.000 0.293 166 S C -1.423 173.368 174.600 0.319 0.000 1.092 166 S CA -0.413 58.024 58.200 0.396 0.000 0.980 166 S CB 0.811 64.238 63.200 0.378 0.000 1.048 166 S HN 0.921 nan 8.310 nan 0.000 0.483 167 F N 5.103 125.040 119.950 -0.022 0.000 2.507 167 F HA 0.660 5.193 4.527 0.011 0.000 0.325 167 F C -0.931 174.713 175.800 -0.260 0.000 1.116 167 F CA -0.744 57.051 58.000 -0.342 0.000 0.930 167 F CB 1.401 40.188 39.000 -0.355 0.000 1.146 167 F HN 0.695 nan 8.300 nan 0.000 0.447 168 D N 6.590 126.303 120.400 -1.145 0.000 2.661 168 D HA 0.493 5.139 4.640 0.010 0.000 0.228 168 D C -1.744 173.997 176.300 -0.932 0.000 1.210 168 D CA -0.364 53.133 54.000 -0.838 0.000 0.826 168 D CB 2.607 43.177 40.800 -0.383 0.000 1.542 168 D HN 0.727 nan 8.370 nan 0.000 0.447 169 I N -0.052 120.186 120.570 -0.552 0.000 2.918 169 I HA 0.683 4.859 4.170 0.010 0.000 0.301 169 I C -1.879 174.163 176.117 -0.126 0.000 1.312 169 I CA -0.476 60.612 61.300 -0.352 0.000 1.007 169 I CB 1.955 39.792 38.000 -0.273 0.000 1.281 169 I HN 0.842 nan 8.210 nan 0.000 0.440 170 A N 5.330 128.107 122.820 -0.071 0.000 2.587 170 A HA 0.887 5.214 4.320 0.010 0.000 0.293 170 A C -1.798 175.831 177.584 0.075 0.000 1.087 170 A CA -0.481 51.563 52.037 0.011 0.000 0.692 170 A CB 2.416 21.405 19.000 -0.017 0.000 1.291 170 A HN 0.527 nan 8.150 nan 0.000 0.407 171 Q N 0.560 120.427 119.800 0.111 0.000 2.353 171 Q HA 0.284 4.630 4.340 0.010 0.000 0.275 171 Q C -1.098 174.962 176.000 0.099 0.000 1.029 171 Q CA -0.591 55.298 55.803 0.145 0.000 0.848 171 Q CB 2.543 31.428 28.738 0.244 0.000 1.390 171 Q HN 0.910 nan 8.270 nan 0.000 0.401 172 R N 1.389 121.942 120.500 0.088 0.000 2.441 172 R HA 0.112 4.459 4.340 0.010 0.000 0.284 172 R C -0.227 176.122 176.300 0.081 0.000 1.070 172 R CA 0.281 56.419 56.100 0.064 0.000 1.047 172 R CB 0.411 30.742 30.300 0.052 0.000 1.016 172 R HN 0.674 nan 8.270 nan 0.000 0.477 173 D N 1.917 122.353 120.400 0.060 0.000 2.701 173 D HA -0.164 4.482 4.640 0.010 0.000 0.235 173 D C -0.371 175.985 176.300 0.093 0.000 1.155 173 D CA 1.705 55.746 54.000 0.069 0.000 0.649 173 D CB -0.996 39.848 40.800 0.074 0.000 1.050 173 D HN 0.804 nan 8.370 nan 0.000 0.425 174 G N 0.141 108.998 108.800 0.094 0.000 4.683 174 G HA2 0.233 4.199 3.960 0.010 0.000 0.273 174 G HA3 0.233 4.199 3.960 0.010 0.000 0.273 174 G C 0.621 175.576 174.900 0.092 0.000 1.065 174 G CA 0.238 45.408 45.100 0.116 0.000 0.837 174 G HN 0.312 nan 8.290 nan 0.000 0.526 175 D N 0.434 120.872 120.400 0.063 0.000 2.117 175 D HA -0.111 4.535 4.640 0.010 0.000 0.197 175 D C 2.296 178.620 176.300 0.039 0.000 0.987 175 D CA 0.771 54.799 54.000 0.047 0.000 0.829 175 D CB 0.169 40.986 40.800 0.029 0.000 0.961 175 D HN 0.222 nan 8.370 nan 0.000 0.460 176 I N 0.312 120.899 120.570 0.029 0.000 2.163 176 I HA -0.167 4.009 4.170 0.010 0.000 0.240 176 I C 2.349 178.458 176.117 -0.013 0.000 1.081 176 I CA 0.634 61.934 61.300 0.001 0.000 1.353 176 I CB -0.989 37.006 38.000 -0.008 0.000 1.054 176 I HN 0.244 nan 8.210 nan 0.000 0.407 177 L N 1.101 122.328 121.223 0.008 0.000 2.042 177 L HA -0.179 4.167 4.340 0.010 0.000 0.210 177 L C 2.357 179.268 176.870 0.068 0.000 1.076 177 L CA 1.853 56.695 54.840 0.003 0.000 0.749 177 L CB -0.630 41.457 42.059 0.047 0.000 0.893 177 L HN 0.083 nan 8.230 nan 0.000 0.432 178 I N -1.324 119.312 120.570 0.110 0.000 2.353 178 I HA -0.191 3.985 4.170 0.010 0.000 0.248 178 I C 2.392 178.579 176.117 0.118 0.000 1.119 178 I CA 1.083 62.472 61.300 0.148 0.000 1.417 178 I CB -1.158 36.928 38.000 0.142 0.000 1.078 178 I HN 0.225 nan 8.210 nan 0.000 0.421 179 S N 0.970 116.713 115.700 0.070 0.000 2.423 179 S HA -0.063 4.413 4.470 0.010 0.000 0.231 179 S C 2.180 176.788 174.600 0.014 0.000 1.014 179 S CA 1.134 59.364 58.200 0.049 0.000 0.965 179 S CB -0.096 63.119 63.200 0.025 0.000 0.785 179 S HN 0.532 nan 8.310 nan 0.000 0.495 180 A N 1.577 124.379 122.820 -0.029 0.000 1.854 180 A HA 0.029 4.355 4.320 0.010 0.000 0.214 180 A C 2.003 179.568 177.584 -0.031 0.000 1.192 180 A CA 0.980 52.942 52.037 -0.126 0.000 0.611 180 A CB -0.657 18.172 19.000 -0.285 0.000 0.832 180 A HN 0.461 nan 8.150 nan 0.000 0.442 181 I N -0.584 120.048 120.570 0.102 0.000 2.208 181 I HA -0.297 3.879 4.170 0.010 0.000 0.245 181 I C 2.711 178.886 176.117 0.096 0.000 1.097 181 I CA 1.875 63.297 61.300 0.203 0.000 1.363 181 I CB -0.315 37.843 38.000 0.263 0.000 1.051 181 I HN 0.400 nan 8.210 nan 0.000 0.413 182 R N 1.412 121.982 120.500 0.116 0.000 2.073 182 R HA -0.254 4.092 4.340 0.010 0.000 0.234 182 R C 2.313 178.611 176.300 -0.003 0.000 1.134 182 R CA 1.981 58.153 56.100 0.120 0.000 0.952 182 R CB -0.128 30.287 30.300 0.191 0.000 0.850 182 R HN 0.108 nan 8.270 nan 0.000 0.433 183 K N -0.291 120.116 120.400 0.011 0.000 2.002 183 K HA -0.217 4.109 4.320 0.010 0.000 0.209 183 K C 1.994 178.567 176.600 -0.045 0.000 1.048 183 K CA 1.784 58.061 56.287 -0.017 0.000 0.930 183 K CB -0.697 31.787 32.500 -0.026 0.000 0.714 183 K HN 0.255 nan 8.250 nan 0.000 0.438 184 Y N -0.056 120.154 120.300 -0.149 0.000 2.207 184 Y HA -0.150 4.406 4.550 0.011 0.000 0.287 184 Y C 1.202 176.981 175.900 -0.202 0.000 1.156 184 Y CA 1.387 59.411 58.100 -0.127 0.000 1.182 184 Y CB 0.079 38.539 38.460 0.000 0.000 0.979 184 Y HN 0.064 nan 8.280 nan 0.000 0.521 185 L N -0.081 120.965 121.223 -0.296 0.000 2.591 185 L HA 0.106 4.452 4.340 0.010 0.000 0.228 185 L C 1.110 177.608 176.870 -0.621 0.000 1.133 185 L CA 0.716 55.172 54.840 -0.640 0.000 0.880 185 L CB -0.953 40.358 42.059 -1.246 0.000 1.033 185 L HN 0.181 nan 8.230 nan 0.000 0.450 186 S N -0.934 114.562 115.700 -0.340 0.000 3.561 186 S HA -0.208 4.268 4.470 0.010 0.000 0.318 186 S C 0.527 175.168 174.600 0.068 0.000 1.181 186 S CA 0.365 58.496 58.200 -0.114 0.000 0.916 186 S CB -2.011 61.151 63.200 -0.062 0.000 0.966 186 S HN 0.342 nan 8.310 nan 0.000 0.550 187 F N 0.533 120.525 119.950 0.069 0.000 2.418 187 F HA 0.210 4.743 4.527 0.010 0.000 0.341 187 F C 1.865 177.709 175.800 0.073 0.000 1.120 187 F CA -0.131 57.921 58.000 0.088 0.000 1.232 187 F CB 0.773 39.844 39.000 0.117 0.000 1.175 187 F HN 0.060 nan 8.300 nan 0.000 0.569 188 T N -1.878 112.845 114.554 0.281 0.000 2.975 188 T HA 0.007 4.364 4.350 0.010 0.000 0.257 188 T C 0.534 175.312 174.700 0.131 0.000 1.003 188 T CA -0.079 62.120 62.100 0.165 0.000 0.932 188 T CB -0.035 68.907 68.868 0.123 0.000 1.087 188 T HN 0.672 nan 8.240 nan 0.000 0.512 189 T N 1.166 115.797 114.554 0.129 0.000 2.930 189 T HA 0.282 4.639 4.350 0.010 0.000 0.306 189 T C 0.028 174.788 174.700 0.100 0.000 1.045 189 T CA -0.682 61.472 62.100 0.089 0.000 1.134 189 T CB 0.994 69.895 68.868 0.054 0.000 0.961 189 T HN 0.176 nan 8.240 nan 0.000 0.545 190 K N 2.327 122.778 120.400 0.086 0.000 2.489 190 K HA 0.137 4.464 4.320 0.010 0.000 0.278 190 K C -0.463 176.203 176.600 0.110 0.000 1.000 190 K CA -0.519 55.823 56.287 0.092 0.000 1.012 190 K CB 0.317 32.868 32.500 0.085 0.000 0.903 190 K HN 0.538 nan 8.250 nan 0.000 0.485 191 V N 5.770 125.749 119.914 0.109 0.000 2.470 191 V HA -0.043 4.083 4.120 0.010 0.000 0.276 191 V C -0.121 176.060 176.094 0.145 0.000 1.040 191 V CA -0.296 62.075 62.300 0.117 0.000 1.008 191 V CB -0.096 31.782 31.823 0.090 0.000 0.990 191 V HN 0.596 nan 8.190 nan 0.000 0.477 192 Y N 6.261 126.574 120.300 0.022 0.000 2.359 192 Y HA 0.480 5.036 4.550 0.010 0.000 0.330 192 Y C -0.275 175.635 175.900 0.016 0.000 1.143 192 Y CA -0.920 57.188 58.100 0.014 0.000 1.318 192 Y CB 1.183 39.645 38.460 0.003 0.000 1.234 192 Y HN 0.545 nan 8.280 nan 0.000 0.522 193 L N 7.452 128.275 121.223 -0.668 0.000 2.377 193 L HA 0.404 4.750 4.340 0.010 0.000 0.270 193 L C -1.133 175.239 176.870 -0.830 0.000 0.991 193 L CA -0.616 53.900 54.840 -0.539 0.000 0.851 193 L CB 0.552 42.466 42.059 -0.241 0.000 1.218 193 L HN 0.776 nan 8.230 nan 0.000 0.420 194 D N 3.346 123.337 120.400 -0.682 0.000 2.423 194 D HA 0.192 4.839 4.640 0.010 0.000 0.255 194 D C 0.669 176.859 176.300 -0.184 0.000 1.174 194 D CA -0.377 53.358 54.000 -0.442 0.000 1.008 194 D CB 0.782 41.524 40.800 -0.097 0.000 1.101 194 D HN 0.508 nan 8.370 nan 0.000 0.516 195 K N -0.724 119.633 120.400 -0.073 0.000 2.442 195 K HA -0.140 4.186 4.320 0.010 0.000 0.199 195 K C 1.242 177.822 176.600 -0.033 0.000 1.044 195 K CA 1.424 57.688 56.287 -0.038 0.000 0.941 195 K CB -1.066 31.432 32.500 -0.004 0.000 0.759 195 K HN 0.639 nan 8.250 nan 0.000 0.472 196 T N -2.065 112.469 114.554 -0.034 0.000 3.145 196 T HA 0.103 4.460 4.350 0.010 0.000 0.255 196 T C 0.265 174.951 174.700 -0.025 0.000 1.039 196 T CA -0.204 61.884 62.100 -0.020 0.000 0.928 196 T CB -0.401 68.463 68.868 -0.006 0.000 1.029 196 T HN 0.275 nan 8.240 nan 0.000 0.554 197 N N -0.514 118.157 118.700 -0.047 0.000 2.754 197 N HA -0.162 4.585 4.740 0.010 0.000 0.248 197 N C -0.542 174.949 175.510 -0.032 0.000 1.093 197 N CA 0.659 53.682 53.050 -0.045 0.000 0.699 197 N CB -2.068 36.406 38.487 -0.020 0.000 1.016 197 N HN 0.680 nan 8.380 nan 0.000 0.552 198 C N 0.842 120.114 119.300 -0.047 0.000 2.285 198 C HA 0.613 5.080 4.460 0.010 0.000 0.335 198 C C 0.577 175.544 174.990 -0.039 0.000 1.267 198 C CA -0.422 58.585 59.018 -0.019 0.000 1.762 198 C CB -0.204 27.534 27.740 -0.004 0.000 2.365 198 C HN 0.462 nan 8.230 nan 0.000 0.527 199 S N 5.430 121.132 115.700 0.003 0.000 2.465 199 S HA 0.333 4.809 4.470 0.010 0.000 0.279 199 S C -0.437 174.191 174.600 0.047 0.000 1.201 199 S CA -0.137 58.072 58.200 0.014 0.000 1.053 199 S CB 0.281 63.506 63.200 0.041 0.000 0.953 199 S HN 0.723 nan 8.310 nan 0.000 0.488 200 K N 2.812 123.253 120.400 0.068 0.000 2.507 200 K HA 0.366 4.693 4.320 0.010 0.000 0.253 200 K C -1.300 175.353 176.600 0.087 0.000 0.969 200 K CA -0.678 55.660 56.287 0.086 0.000 0.908 200 K CB 1.543 34.138 32.500 0.158 0.000 1.127 200 K HN 0.358 nan 8.250 nan 0.000 0.437 201 L N 3.398 124.647 121.223 0.044 0.000 2.280 201 L HA 0.397 4.743 4.340 0.010 0.000 0.287 201 L C -0.904 175.940 176.870 -0.044 0.000 1.023 201 L CA 0.032 54.904 54.840 0.053 0.000 0.819 201 L CB 0.686 42.822 42.059 0.128 0.000 1.212 201 L HN 0.414 nan 8.230 nan 0.000 0.420 202 K N 5.394 125.769 120.400 -0.041 0.000 2.443 202 K HA 0.685 5.011 4.320 0.010 0.000 0.252 202 K C -1.716 174.828 176.600 -0.093 0.000 0.933 202 K CA -0.588 55.640 56.287 -0.099 0.000 0.792 202 K CB 2.035 34.495 32.500 -0.067 0.000 1.185 202 K HN 0.523 nan 8.250 nan 0.000 0.425 203 V N 0.136 119.966 119.914 -0.140 0.000 2.914 203 V HA 0.640 4.766 4.120 0.010 0.000 0.314 203 V C 0.234 176.338 176.094 0.018 0.000 1.084 203 V CA -0.216 61.994 62.300 -0.150 0.000 0.963 203 V CB 1.426 32.932 31.823 -0.527 0.000 1.025 203 V HN 0.941 nan 8.190 nan 0.000 0.432 204 T N -1.997 112.601 114.554 0.073 0.000 3.028 204 T HA 0.221 4.577 4.350 0.010 0.000 0.262 204 T C 0.868 175.701 174.700 0.223 0.000 0.916 204 T CA 0.648 62.851 62.100 0.171 0.000 0.873 204 T CB -0.202 68.763 68.868 0.161 0.000 1.232 204 T HN 1.532 nan 8.240 nan 0.000 0.529 205 S N 1.245 117.038 115.700 0.155 0.000 2.584 205 S HA 0.343 4.819 4.470 0.010 0.000 0.270 205 S C 1.497 176.228 174.600 0.218 0.000 1.346 205 S CA -0.266 58.021 58.200 0.145 0.000 1.018 205 S CB 0.992 64.252 63.200 0.099 0.000 0.899 205 S HN 0.113 nan 8.310 nan 0.000 0.542 206 V N 2.490 122.478 119.914 0.125 0.000 2.332 206 V HA -0.172 3.954 4.120 0.010 0.000 0.248 206 V C 2.888 179.093 176.094 0.185 0.000 1.055 206 V CA 2.358 64.743 62.300 0.141 0.000 1.038 206 V CB -1.109 30.682 31.823 -0.054 0.000 0.651 206 V HN 0.965 nan 8.190 nan 0.000 0.450 207 R N -0.153 120.432 120.500 0.142 0.000 2.066 207 R HA -0.130 4.216 4.340 0.010 0.000 0.232 207 R C 2.507 178.937 176.300 0.216 0.000 1.131 207 R CA 1.801 57.991 56.100 0.151 0.000 0.955 207 R CB -0.264 30.108 30.300 0.121 0.000 0.851 207 R HN 0.496 nan 8.270 nan 0.000 0.432 208 S N 0.057 115.897 115.700 0.233 0.000 2.382 208 S HA -0.091 4.385 4.470 0.010 0.000 0.228 208 S C 1.905 176.708 174.600 0.339 0.000 1.027 208 S CA 1.239 59.624 58.200 0.308 0.000 0.991 208 S CB -0.056 63.181 63.200 0.062 0.000 0.823 208 S HN 0.151 nan 8.310 nan 0.000 0.469 209 V N 1.647 121.738 119.914 0.296 0.000 2.343 209 V HA -0.180 3.946 4.120 0.010 0.000 0.247 209 V C 2.444 178.711 176.094 0.289 0.000 1.051 209 V CA 1.869 64.368 62.300 0.333 0.000 1.036 209 V CB -0.571 31.387 31.823 0.225 0.000 0.654 209 V HN 0.512 nan 8.190 nan 0.000 0.451 210 E N 0.417 120.759 120.200 0.236 0.000 2.085 210 E HA -0.271 4.086 4.350 0.010 0.000 0.194 210 E C 2.018 178.740 176.600 0.203 0.000 0.994 210 E CA 1.986 58.498 56.400 0.185 0.000 0.801 210 E CB -0.174 29.614 29.700 0.147 0.000 0.743 210 E HN 0.757 nan 8.360 nan 0.000 0.453 211 N N 0.067 118.910 118.700 0.239 0.000 2.043 211 N HA -0.189 4.557 4.740 0.010 0.000 0.193 211 N C 2.012 177.670 175.510 0.246 0.000 1.037 211 N CA 1.131 54.314 53.050 0.222 0.000 0.851 211 N CB -0.194 38.434 38.487 0.236 0.000 1.027 211 N HN 0.149 nan 8.380 nan 0.000 0.422 212 I N 1.484 122.244 120.570 0.318 0.000 2.208 212 I HA -0.211 3.965 4.170 0.010 0.000 0.245 212 I C 1.747 178.030 176.117 0.277 0.000 1.097 212 I CA 1.217 62.666 61.300 0.249 0.000 1.363 212 I CB -0.185 37.875 38.000 0.101 0.000 1.051 212 I HN 0.176 nan 8.210 nan 0.000 0.413 213 I N 0.268 121.024 120.570 0.309 0.000 2.163 213 I HA -0.344 3.832 4.170 0.010 0.000 0.243 213 I C 2.502 178.728 176.117 0.181 0.000 1.085 213 I CA 1.582 63.043 61.300 0.269 0.000 1.347 213 I CB -0.512 37.620 38.000 0.220 0.000 1.044 213 I HN 0.179 nan 8.210 nan 0.000 0.408 214 K N 0.167 120.671 120.400 0.173 0.000 2.032 214 K HA -0.230 4.096 4.320 0.010 0.000 0.209 214 K C 2.131 178.806 176.600 0.125 0.000 1.048 214 K CA 1.843 58.208 56.287 0.130 0.000 0.927 214 K CB -0.365 32.207 32.500 0.120 0.000 0.712 214 K HN 0.185 nan 8.250 nan 0.000 0.441 215 F N 1.726 121.700 119.950 0.040 0.000 2.095 215 F HA -0.201 4.332 4.527 0.010 0.000 0.298 215 F C 1.674 177.496 175.800 0.037 0.000 1.104 215 F CA 1.425 59.448 58.000 0.038 0.000 1.232 215 F CB -0.254 38.767 39.000 0.035 0.000 0.987 215 F HN -0.091 nan 8.300 nan 0.000 0.475 216 L N -0.001 121.127 121.223 -0.158 0.000 2.141 216 L HA -0.186 4.160 4.340 0.010 0.000 0.209 216 L C 2.583 179.398 176.870 -0.093 0.000 1.094 216 L CA 0.893 55.568 54.840 -0.274 0.000 0.763 216 L CB -0.726 41.116 42.059 -0.362 0.000 0.908 216 L HN 0.214 nan 8.230 nan 0.000 0.437 217 Q N 0.133 119.929 119.800 -0.008 0.000 2.167 217 Q HA -0.120 4.226 4.340 0.010 0.000 0.202 217 Q C 1.105 177.092 176.000 -0.022 0.000 0.970 217 Q CA 1.305 57.145 55.803 0.062 0.000 0.855 217 Q CB -0.186 28.599 28.738 0.078 0.000 0.911 217 Q HN 0.684 nan 8.270 nan 0.000 0.438 218 N N -0.249 118.394 118.700 -0.094 0.000 2.235 218 N HA 0.251 4.997 4.740 0.010 0.000 0.209 218 N C -0.262 175.144 175.510 -0.173 0.000 1.122 218 N CA -0.363 52.632 53.050 -0.093 0.000 0.845 218 N CB 0.740 39.204 38.487 -0.038 0.000 1.004 218 N HN 0.016 nan 8.380 nan 0.000 0.499 219 A N 1.898 124.530 122.820 -0.314 0.000 2.371 219 A HA 0.262 4.588 4.320 0.010 0.000 0.257 219 A C -1.096 176.392 177.584 -0.160 0.000 1.089 219 A CA -1.132 50.701 52.037 -0.339 0.000 0.794 219 A CB 0.289 18.963 19.000 -0.543 0.000 1.029 219 A HN 0.032 nan 8.150 nan 0.000 0.488 220 P HA -0.002 nan 4.420 nan 0.000 0.226 220 P C 0.250 177.490 177.300 -0.100 0.000 1.153 220 P CA 1.374 64.433 63.100 -0.067 0.000 0.777 220 P CB -0.470 31.217 31.700 -0.022 0.000 0.794 221 V N -4.271 115.572 119.914 -0.118 0.000 3.141 221 V HA 0.624 4.750 4.120 0.010 0.000 0.312 221 V C -0.615 175.378 176.094 -0.168 0.000 1.157 221 V CA -1.407 60.788 62.300 -0.174 0.000 1.041 221 V CB 2.495 34.186 31.823 -0.219 0.000 1.071 221 V HN -0.283 nan 8.190 nan 0.000 0.441 222 K N 1.224 121.481 120.400 -0.238 0.000 2.328 222 K HA 0.674 5.001 4.320 0.010 0.000 0.246 222 K C -1.121 175.400 176.600 -0.131 0.000 0.955 222 K CA -0.918 55.270 56.287 -0.165 0.000 0.817 222 K CB 2.220 34.518 32.500 -0.338 0.000 1.208 222 K HN 0.671 nan 8.250 nan 0.000 0.432 223 L N 3.806 125.087 121.223 0.095 0.000 2.628 223 L HA -0.069 4.277 4.340 0.010 0.000 0.274 223 L C 1.123 178.024 176.870 0.051 0.000 1.209 223 L CA 0.220 55.153 54.840 0.154 0.000 0.930 223 L CB -0.133 42.040 42.059 0.189 0.000 1.183 223 L HN 0.551 nan 8.230 nan 0.000 0.492 224 L N 2.904 124.156 121.223 0.049 0.000 2.463 224 L HA 0.196 4.542 4.340 0.010 0.000 0.219 224 L C 1.414 178.312 176.870 0.048 0.000 1.088 224 L CA 0.378 55.213 54.840 -0.008 0.000 0.849 224 L CB -0.154 41.874 42.059 -0.052 0.000 1.012 224 L HN 0.811 nan 8.230 nan 0.000 0.468 225 G N -0.736 108.116 108.800 0.086 0.000 3.099 225 G HA2 -0.004 3.962 3.960 0.010 0.000 0.151 225 G HA3 -0.004 3.962 3.960 0.010 0.000 0.151 225 G C 0.365 175.308 174.900 0.071 0.000 1.265 225 G CA -0.060 45.082 45.100 0.070 0.000 0.981 225 G HN -0.012 nan 8.290 nan 0.000 0.601 226 N N -0.661 118.074 118.700 0.059 0.000 2.223 226 N HA -0.122 4.624 4.740 0.010 0.000 0.185 226 N C 1.954 177.513 175.510 0.083 0.000 1.016 226 N CA 1.403 54.489 53.050 0.061 0.000 0.863 226 N CB 0.001 38.516 38.487 0.046 0.000 0.983 226 N HN 0.235 nan 8.380 nan 0.000 0.429 227 K N 1.570 122.025 120.400 0.091 0.000 2.103 227 K HA -0.128 4.199 4.320 0.010 0.000 0.207 227 K C 1.762 178.450 176.600 0.147 0.000 1.048 227 K CA 1.298 57.664 56.287 0.131 0.000 0.930 227 K CB -0.353 32.226 32.500 0.131 0.000 0.716 227 K HN 0.218 nan 8.250 nan 0.000 0.444 228 K N -0.227 120.261 120.400 0.147 0.000 1.991 228 K HA -0.158 4.168 4.320 0.010 0.000 0.212 228 K C 1.911 178.618 176.600 0.178 0.000 1.049 228 K CA 1.618 58.026 56.287 0.201 0.000 0.932 228 K CB -0.252 32.360 32.500 0.188 0.000 0.717 228 K HN 0.000 nan 8.250 nan 0.000 0.441 229 L N 1.602 122.897 121.223 0.121 0.000 2.089 229 L HA -0.238 4.108 4.340 0.010 0.000 0.213 229 L C 2.607 179.527 176.870 0.085 0.000 1.079 229 L CA 1.754 56.648 54.840 0.090 0.000 0.758 229 L CB -0.727 41.373 42.059 0.068 0.000 0.891 229 L HN 0.379 nan 8.230 nan 0.000 0.433 230 Q N -1.998 117.862 119.800 0.100 0.000 2.049 230 Q HA -0.251 4.095 4.340 0.010 0.000 0.198 230 Q C 2.314 178.351 176.000 0.062 0.000 0.971 230 Q CA 1.340 57.207 55.803 0.106 0.000 0.833 230 Q CB -0.265 28.561 28.738 0.147 0.000 0.896 230 Q HN 0.505 nan 8.270 nan 0.000 0.434 231 Y N 1.696 121.868 120.300 -0.212 0.000 2.193 231 Y HA -0.280 4.276 4.550 0.010 0.000 0.285 231 Y C 1.771 177.574 175.900 -0.162 0.000 1.166 231 Y CA 1.839 59.632 58.100 -0.510 0.000 1.181 231 Y CB 0.027 38.082 38.460 -0.675 0.000 0.976 231 Y HN 0.037 nan 8.280 nan 0.000 0.520 232 K N -0.359 119.983 120.400 -0.097 0.000 1.985 232 K HA -0.194 4.132 4.320 0.010 0.000 0.210 232 K C 2.054 178.606 176.600 -0.080 0.000 1.047 232 K CA 1.644 57.867 56.287 -0.107 0.000 0.932 232 K CB -0.971 31.536 32.500 0.012 0.000 0.716 232 K HN 0.274 nan 8.250 nan 0.000 0.439 233 L N 0.255 121.478 121.223 0.001 0.000 2.051 233 L HA -0.219 4.127 4.340 0.010 0.000 0.214 233 L C 2.389 179.291 176.870 0.053 0.000 1.076 233 L CA 1.812 56.671 54.840 0.031 0.000 0.758 233 L CB -0.598 41.504 42.059 0.073 0.000 0.890 233 L HN 0.298 nan 8.230 nan 0.000 0.433 234 W N -0.642 120.557 121.300 -0.168 0.000 2.333 234 W HA -0.239 4.428 4.660 0.011 0.000 0.316 234 W C 2.297 178.653 176.519 -0.273 0.000 1.215 234 W CA 1.298 58.530 57.345 -0.188 0.000 1.278 234 W CB -0.376 28.959 29.460 -0.208 0.000 1.154 234 W HN 0.027 nan 8.180 nan 0.000 0.486 235 L N 0.914 121.981 121.223 -0.260 0.000 2.083 235 L HA -0.174 4.172 4.340 0.010 0.000 0.209 235 L C 2.429 179.136 176.870 -0.272 0.000 1.083 235 L CA 1.967 56.575 54.840 -0.387 0.000 0.752 235 L CB -1.652 40.142 42.059 -0.441 0.000 0.899 235 L HN 0.010 nan 8.230 nan 0.000 0.433 236 K N -0.774 119.517 120.400 -0.182 0.000 2.063 236 K HA -0.225 4.101 4.320 0.010 0.000 0.208 236 K C 2.086 178.605 176.600 -0.136 0.000 1.048 236 K CA 1.558 57.769 56.287 -0.126 0.000 0.928 236 K CB 0.038 32.493 32.500 -0.076 0.000 0.713 236 K HN 0.408 nan 8.250 nan 0.000 0.442 237 Q N 0.119 119.826 119.800 -0.156 0.000 2.046 237 Q HA -0.154 4.192 4.340 0.010 0.000 0.200 237 Q C 2.113 177.969 176.000 -0.240 0.000 0.975 237 Q CA 1.062 56.765 55.803 -0.167 0.000 0.836 237 Q CB -0.094 28.557 28.738 -0.146 0.000 0.896 237 Q HN 0.178 nan 8.270 nan 0.000 0.428 238 L N 1.184 122.175 121.223 -0.387 0.000 2.081 238 L HA -0.235 4.111 4.340 0.010 0.000 0.212 238 L C 2.157 178.889 176.870 -0.231 0.000 1.080 238 L CA 1.745 56.314 54.840 -0.452 0.000 0.754 238 L CB -0.404 41.245 42.059 -0.683 0.000 0.893 238 L HN 0.118 nan 8.230 nan 0.000 0.433 239 R N -0.699 119.687 120.500 -0.189 0.000 2.105 239 R HA -0.182 4.165 4.340 0.010 0.000 0.239 239 R C 1.680 177.926 176.300 -0.089 0.000 1.135 239 R CA 1.517 57.547 56.100 -0.118 0.000 0.967 239 R CB -0.228 30.010 30.300 -0.104 0.000 0.861 239 R HN 0.334 nan 8.270 nan 0.000 0.442 240 K N 0.167 120.509 120.400 -0.097 0.000 2.417 240 K HA 0.161 4.487 4.320 0.010 0.000 0.196 240 K C -0.233 176.320 176.600 -0.079 0.000 1.023 240 K CA 0.148 56.388 56.287 -0.077 0.000 1.122 240 K CB 0.492 32.949 32.500 -0.072 0.000 0.850 240 K HN 0.088 nan 8.250 nan 0.000 0.521 241 I N 1.249 121.775 120.570 -0.073 0.000 2.330 241 I HA 0.006 4.182 4.170 0.010 0.000 0.286 241 I C 1.394 177.483 176.117 -0.047 0.000 1.025 241 I CA -0.372 60.892 61.300 -0.060 0.000 1.197 241 I CB 1.653 39.662 38.000 0.015 0.000 1.358 241 I HN 0.032 nan 8.210 nan 0.000 0.467 242 S N 6.360 122.006 115.700 -0.090 0.000 2.359 242 S HA -0.284 4.192 4.470 0.010 0.000 0.223 242 S C 2.075 176.612 174.600 -0.106 0.000 1.039 242 S CA 1.457 59.608 58.200 -0.081 0.000 1.042 242 S CB -0.335 62.820 63.200 -0.075 0.000 0.915 242 S HN 0.748 nan 8.310 nan 0.000 0.439 243 R N -0.003 120.387 120.500 -0.185 0.000 2.140 243 R HA -0.217 4.129 4.340 0.010 0.000 0.250 243 R C 1.944 178.037 176.300 -0.344 0.000 1.150 243 R CA 2.282 58.204 56.100 -0.297 0.000 0.966 243 R CB -0.463 29.571 30.300 -0.443 0.000 0.869 243 R HN 0.671 nan 8.270 nan 0.000 0.445 244 Y N -0.723 119.508 120.300 -0.116 0.000 2.262 244 Y HA 0.107 4.663 4.550 0.011 0.000 0.295 244 Y C 2.742 178.579 175.900 -0.104 0.000 1.121 244 Y CA 0.860 58.889 58.100 -0.118 0.000 1.144 244 Y CB -0.394 37.955 38.460 -0.185 0.000 1.043 244 Y HN -0.002 nan 8.280 nan 0.000 0.528 245 S N 0.419 116.146 115.700 0.045 0.000 2.372 245 S HA -0.286 4.190 4.470 0.010 0.000 0.227 245 S C 1.826 176.419 174.600 -0.011 0.000 1.044 245 S CA 2.032 60.228 58.200 -0.007 0.000 1.050 245 S CB -0.402 62.782 63.200 -0.028 0.000 0.901 245 S HN 0.515 nan 8.310 nan 0.000 0.447 246 E N 0.266 120.452 120.200 -0.023 0.000 2.106 246 E HA -0.073 4.283 4.350 0.010 0.000 0.192 246 E C 2.210 178.802 176.600 -0.014 0.000 0.984 246 E CA 0.815 57.200 56.400 -0.024 0.000 0.806 246 E CB 0.031 29.710 29.700 -0.036 0.000 0.750 246 E HN 0.355 nan 8.360 nan 0.000 0.458 247 K N 0.012 120.406 120.400 -0.010 0.000 2.214 247 K HA 0.141 4.468 4.320 0.010 0.000 0.201 247 K C 0.541 177.155 176.600 0.022 0.000 1.049 247 K CA 0.211 56.500 56.287 0.004 0.000 0.978 247 K CB 0.455 32.955 32.500 -0.001 0.000 0.842 247 K HN 0.035 nan 8.250 nan 0.000 0.474 248 I N 2.417 123.007 120.570 0.034 0.000 2.342 248 I HA 0.085 4.261 4.170 0.010 0.000 0.291 248 I C 0.102 176.230 176.117 0.017 0.000 1.010 248 I CA -0.479 60.845 61.300 0.040 0.000 1.308 248 I CB 1.151 39.185 38.000 0.057 0.000 1.400 248 I HN -0.102 nan 8.210 nan 0.000 0.488 249 K N 7.417 127.829 120.400 0.020 0.000 2.363 249 K HA 0.324 4.650 4.320 0.010 0.000 0.289 249 K C -0.742 175.863 176.600 0.008 0.000 1.063 249 K CA -0.115 56.179 56.287 0.012 0.000 0.967 249 K CB 0.263 32.774 32.500 0.018 0.000 0.987 249 K HN 0.530 nan 8.250 nan 0.000 0.473 250 I N 7.990 128.552 120.570 -0.014 0.000 2.315 250 I HA 0.220 4.396 4.170 0.010 0.000 0.291 250 I C -1.644 174.461 176.117 -0.020 0.000 1.006 250 I CA -2.427 58.851 61.300 -0.037 0.000 1.265 250 I CB 1.233 39.181 38.000 -0.087 0.000 1.387 250 I HN 0.587 nan 8.210 nan 0.000 0.475 251 P HA 0.066 nan 4.420 nan 0.000 0.265 251 P C 0.190 177.503 177.300 0.022 0.000 1.193 251 P CA 0.055 63.180 63.100 0.042 0.000 0.765 251 P CB 1.042 32.811 31.700 0.115 0.000 0.823 252 S N 1.601 117.316 115.700 0.025 0.000 2.446 252 S HA -0.051 4.425 4.470 0.010 0.000 0.225 252 S C 1.032 175.648 174.600 0.026 0.000 1.016 252 S CA 0.802 59.008 58.200 0.011 0.000 0.943 252 S CB -0.355 62.847 63.200 0.005 0.000 0.786 252 S HN 0.675 nan 8.310 nan 0.000 0.508 253 N N 0.086 118.819 118.700 0.053 0.000 2.620 253 N HA 0.210 4.957 4.740 0.010 0.000 0.277 253 N C -0.746 174.806 175.510 0.071 0.000 1.726 253 N CA -0.264 52.813 53.050 0.045 0.000 0.840 253 N CB 0.213 38.707 38.487 0.011 0.000 1.379 253 N HN 0.193 nan 8.380 nan 0.000 0.506 254 Y N 0.000 120.314 120.300 0.023 0.000 2.660 254 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 254 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 254 Y CB 0.000 38.563 38.460 0.171 0.000 1.050 254 Y HN 0.000 nan 8.280 nan 0.000 0.758