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 2z06_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVLFIGDVM AEPGLRAVGL HLPDIRDRYD LVIANGENAA RGKGLDRRSY DATA SEQUENCE RLLREAGVDL VSLGNHAWDH KEVYALLESE PVVRPLNYPP GTPGKGFWRL DATA SEQUENCE EVGGESLLFV QVMGRIFMDP LDDPFRALDR LLEEEKADYV LVEVHAEATS DATA SEQUENCE EKMALAHYLD GRASAVLGTH THVPTLDATR LPKGTLYQTD VGMTGTYHSI DATA SEQUENCE IGGEVETFLA RFLTGRPQPF RAAQGKARFH ATELVFEGGR PVAISPYVWE DATA SEQUENCE EP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.663 32.600 0.104 0.000 1.302 2 R N 3.206 123.670 120.500 -0.060 0.000 2.337 2 R HA 0.730 5.069 4.340 -0.002 0.000 0.319 2 R C -1.446 174.861 176.300 0.012 0.000 0.954 2 R CA -0.669 55.394 56.100 -0.063 0.000 0.840 2 R CB 2.130 32.413 30.300 -0.027 0.000 1.164 2 R HN 0.447 nan 8.270 nan 0.000 0.472 3 V N 4.521 124.377 119.914 -0.096 0.000 2.555 3 V HA 0.387 4.506 4.120 -0.002 0.000 0.302 3 V C -0.362 175.662 176.094 -0.116 0.000 1.038 3 V CA -0.861 61.397 62.300 -0.071 0.000 0.887 3 V CB 2.146 33.922 31.823 -0.079 0.000 0.991 3 V HN 0.572 nan 8.190 nan 0.000 0.434 4 L N 5.049 126.116 121.223 -0.259 0.000 2.305 4 L HA 0.564 4.903 4.340 -0.002 0.000 0.284 4 L C -1.508 175.217 176.870 -0.242 0.000 1.013 4 L CA -0.422 54.138 54.840 -0.467 0.000 0.819 4 L CB 1.324 42.694 42.059 -1.148 0.000 1.227 4 L HN 0.717 nan 8.230 nan 0.000 0.417 5 F N 6.473 126.286 119.950 -0.228 0.000 2.375 5 F HA 0.492 5.018 4.527 -0.002 0.000 0.361 5 F C -0.171 175.531 175.800 -0.164 0.000 1.117 5 F CA -0.622 57.280 58.000 -0.163 0.000 1.037 5 F CB 0.803 39.771 39.000 -0.053 0.000 1.192 5 F HN 0.288 nan 8.300 nan 0.000 0.452 6 I N 5.445 125.631 120.570 -0.640 0.000 2.474 6 I HA 0.292 4.461 4.170 -0.002 0.000 0.287 6 I C 1.116 176.965 176.117 -0.446 0.000 1.048 6 I CA -0.403 60.586 61.300 -0.519 0.000 1.383 6 I CB 0.808 38.454 38.000 -0.591 0.000 1.412 6 I HN 0.725 nan 8.210 nan 0.000 0.531 7 G N 3.434 112.144 108.800 -0.149 0.000 2.527 7 G HA2 0.123 4.082 3.960 -0.002 0.000 0.248 7 G HA3 0.123 4.082 3.960 -0.002 0.000 0.248 7 G C -0.559 174.315 174.900 -0.044 0.000 1.231 7 G CA -0.680 44.449 45.100 0.047 0.000 0.838 7 G HN 0.780 nan 8.290 nan 0.000 0.570 8 D N 0.057 120.495 120.400 0.064 0.000 3.659 8 D HA -0.030 4.609 4.640 -0.002 0.000 0.218 8 D C 0.510 176.773 176.300 -0.063 0.000 1.220 8 D CA 0.169 54.183 54.000 0.024 0.000 0.803 8 D CB -0.072 40.811 40.800 0.139 0.000 1.180 8 D HN 0.114 nan 8.370 nan 0.000 0.610 9 V N 3.122 122.973 119.914 -0.106 0.000 2.403 9 V HA -0.027 4.092 4.120 -0.002 0.000 0.265 9 V C 0.519 176.561 176.094 -0.086 0.000 1.034 9 V CA -0.251 61.985 62.300 -0.106 0.000 1.036 9 V CB 0.264 32.014 31.823 -0.121 0.000 1.032 9 V HN 0.517 nan 8.190 nan 0.000 0.478 10 M N 6.935 126.486 119.600 -0.081 0.000 2.077 10 M HA 0.640 5.119 4.480 -0.002 0.000 0.348 10 M C 0.516 176.799 176.300 -0.028 0.000 1.252 10 M CA 0.600 55.849 55.300 -0.085 0.000 1.096 10 M CB -0.128 32.387 32.600 -0.142 0.000 1.568 10 M HN 1.032 nan 8.290 nan 0.000 0.456 11 A N 4.320 127.133 122.820 -0.012 0.000 5.989 11 A HA -0.316 4.003 4.320 -0.002 0.000 0.346 11 A C 1.091 178.685 177.584 0.017 0.000 1.838 11 A CA 1.490 53.539 52.037 0.021 0.000 0.926 11 A CB -1.317 17.724 19.000 0.067 0.000 1.300 11 A HN 0.843 nan 8.150 nan 0.000 0.441 12 E N 0.458 120.674 120.200 0.028 0.000 2.048 12 E HA -0.129 4.220 4.350 -0.002 0.000 0.202 12 E C -0.399 176.223 176.600 0.037 0.000 1.021 12 E CA 2.467 58.882 56.400 0.026 0.000 0.825 12 E CB -1.299 28.417 29.700 0.026 0.000 0.756 12 E HN 0.648 nan 8.360 nan 0.000 0.454 13 P HA -0.159 nan 4.420 nan 0.000 0.214 13 P C 1.524 178.877 177.300 0.088 0.000 1.163 13 P CA 2.063 65.204 63.100 0.069 0.000 0.889 13 P CB -0.322 31.418 31.700 0.066 0.000 0.790 14 G N -0.138 108.700 108.800 0.063 0.000 2.476 14 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 14 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 14 G C 1.494 176.423 174.900 0.048 0.000 1.164 14 G CA 0.686 45.819 45.100 0.055 0.000 0.768 14 G HN 0.180 nan 8.290 nan 0.000 0.560 15 L N 0.503 121.739 121.223 0.022 0.000 2.079 15 L HA 0.024 4.363 4.340 -0.002 0.000 0.210 15 L C 2.793 179.685 176.870 0.035 0.000 1.081 15 L CA 1.861 56.705 54.840 0.006 0.000 0.752 15 L CB -0.457 41.597 42.059 -0.009 0.000 0.896 15 L HN 0.244 nan 8.230 nan 0.000 0.433 16 R N -0.879 119.660 120.500 0.064 0.000 2.066 16 R HA -0.131 4.208 4.340 -0.002 0.000 0.232 16 R C 2.180 178.567 176.300 0.145 0.000 1.131 16 R CA 1.293 57.444 56.100 0.086 0.000 0.955 16 R CB -0.344 30.010 30.300 0.091 0.000 0.851 16 R HN 0.393 nan 8.270 nan 0.000 0.432 17 A N 0.592 123.544 122.820 0.220 0.000 1.917 17 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 17 A C 2.300 180.074 177.584 0.317 0.000 1.182 17 A CA 1.954 54.219 52.037 0.381 0.000 0.633 17 A CB -0.713 18.576 19.000 0.480 0.000 0.819 17 A HN 0.251 nan 8.150 nan 0.000 0.448 18 V N -0.275 119.788 119.914 0.249 0.000 2.295 18 V HA -0.164 3.954 4.120 -0.002 0.000 0.246 18 V C 2.813 178.931 176.094 0.040 0.000 1.049 18 V CA 1.995 64.411 62.300 0.193 0.000 1.024 18 V CB -1.490 30.365 31.823 0.053 0.000 0.648 18 V HN 0.621 nan 8.190 nan 0.000 0.447 19 G N -0.400 108.412 108.800 0.020 0.000 2.408 19 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.217 19 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.217 19 G C 1.473 176.356 174.900 -0.029 0.000 1.150 19 G CA 0.776 45.864 45.100 -0.020 0.000 0.776 19 G HN 0.392 nan 8.290 nan 0.000 0.542 20 L N -0.731 120.494 121.223 0.003 0.000 2.095 20 L HA 0.135 4.474 4.340 -0.002 0.000 0.204 20 L C 2.354 179.149 176.870 -0.125 0.000 1.080 20 L CA 1.622 56.458 54.840 -0.007 0.000 0.759 20 L CB -0.898 41.226 42.059 0.109 0.000 0.914 20 L HN 0.413 nan 8.230 nan 0.000 0.439 21 H N -1.654 117.131 119.070 -0.474 0.000 2.370 21 H HA -0.052 4.503 4.556 -0.002 0.000 0.304 21 H C 2.187 177.147 175.328 -0.612 0.000 1.055 21 H CA 0.527 56.058 56.048 -0.861 0.000 1.373 21 H CB 0.411 29.131 29.762 -1.737 0.000 1.423 21 H HN 0.125 nan 8.280 nan 0.000 0.533 22 L N 1.901 122.829 121.223 -0.491 0.000 2.089 22 L HA -0.102 4.237 4.340 -0.002 0.000 0.213 22 L C -1.099 175.602 176.870 -0.282 0.000 1.079 22 L CA 1.666 56.251 54.840 -0.425 0.000 0.758 22 L CB -0.966 40.971 42.059 -0.204 0.000 0.891 22 L HN 0.241 nan 8.230 nan 0.000 0.433 23 P HA -0.071 nan 4.420 nan 0.000 0.225 23 P C 0.726 177.952 177.300 -0.123 0.000 1.148 23 P CA 1.142 64.162 63.100 -0.133 0.000 0.779 23 P CB 0.000 31.641 31.700 -0.098 0.000 0.780 24 D N -0.688 119.622 120.400 -0.150 0.000 2.162 24 D HA -0.013 4.626 4.640 -0.002 0.000 0.205 24 D C 1.724 177.958 176.300 -0.111 0.000 0.964 24 D CA 0.945 54.885 54.000 -0.100 0.000 0.847 24 D CB -0.271 40.504 40.800 -0.042 0.000 0.988 24 D HN 0.304 nan 8.370 nan 0.000 0.480 25 I N -1.808 118.646 120.570 -0.195 0.000 3.956 25 I HA 0.296 4.465 4.170 -0.002 0.000 0.333 25 I C 1.889 177.991 176.117 -0.025 0.000 1.302 25 I CA -0.215 61.011 61.300 -0.124 0.000 1.122 25 I CB 0.307 38.207 38.000 -0.166 0.000 1.013 25 I HN -0.256 nan 8.210 nan 0.000 0.405 26 R N 3.277 123.737 120.500 -0.067 0.000 2.117 26 R HA -0.234 4.105 4.340 -0.002 0.000 0.243 26 R C 1.525 177.836 176.300 0.020 0.000 1.143 26 R CA 2.562 58.657 56.100 -0.009 0.000 0.968 26 R CB -0.754 29.507 30.300 -0.066 0.000 0.863 26 R HN 0.714 nan 8.270 nan 0.000 0.444 27 D N -1.034 119.341 120.400 -0.042 0.000 2.348 27 D HA -0.125 4.514 4.640 -0.002 0.000 0.216 27 D C 1.112 177.334 176.300 -0.131 0.000 0.970 27 D CA 0.784 54.746 54.000 -0.065 0.000 0.889 27 D CB -0.275 40.485 40.800 -0.066 0.000 0.912 27 D HN 0.279 nan 8.370 nan 0.000 0.524 28 R N -1.052 119.302 120.500 -0.243 0.000 2.313 28 R HA 0.133 4.472 4.340 -0.002 0.000 0.199 28 R C -0.328 175.457 176.300 -0.859 0.000 0.958 28 R CA 0.336 56.094 56.100 -0.569 0.000 1.047 28 R CB -0.040 29.800 30.300 -0.767 0.000 0.955 28 R HN 0.285 nan 8.270 nan 0.000 0.481 29 Y N -1.671 118.573 120.300 -0.093 0.000 2.581 29 Y HA 0.227 4.776 4.550 -0.002 0.000 0.345 29 Y C 0.524 176.384 175.900 -0.068 0.000 1.036 29 Y CA -1.370 56.676 58.100 -0.090 0.000 1.042 29 Y CB 1.302 39.693 38.460 -0.115 0.000 1.289 29 Y HN -0.248 nan 8.280 nan 0.000 0.471 30 D N 0.376 120.840 120.400 0.107 0.000 2.162 30 D HA 0.073 4.712 4.640 -0.002 0.000 0.205 30 D C -0.205 176.131 176.300 0.060 0.000 0.964 30 D CA 1.417 55.456 54.000 0.065 0.000 0.847 30 D CB 0.658 41.495 40.800 0.062 0.000 0.988 30 D HN 0.087 nan 8.370 nan 0.000 0.480 31 L N 1.178 122.435 121.223 0.056 0.000 2.408 31 L HA 0.393 4.732 4.340 -0.002 0.000 0.268 31 L C -0.640 176.195 176.870 -0.058 0.000 0.986 31 L CA -0.726 54.123 54.840 0.015 0.000 0.820 31 L CB 2.477 44.568 42.059 0.054 0.000 1.303 31 L HN -0.306 nan 8.230 nan 0.000 0.411 32 V N 4.642 124.484 119.914 -0.119 0.000 2.444 32 V HA 0.555 4.673 4.120 -0.002 0.000 0.294 32 V C 0.012 175.945 176.094 -0.268 0.000 1.022 32 V CA -0.423 61.745 62.300 -0.221 0.000 0.850 32 V CB 2.288 33.970 31.823 -0.235 0.000 0.992 32 V HN 0.516 nan 8.190 nan 0.000 0.426 33 I N 3.658 124.023 120.570 -0.341 0.000 2.530 33 I HA 0.888 5.056 4.170 -0.002 0.000 0.297 33 I C 0.086 175.757 176.117 -0.743 0.000 1.011 33 I CA -0.611 60.390 61.300 -0.497 0.000 1.107 33 I CB 2.149 39.860 38.000 -0.482 0.000 1.285 33 I HN 0.697 nan 8.210 nan 0.000 0.436 34 A N 4.141 126.532 122.820 -0.715 0.000 2.486 34 A HA 0.559 4.878 4.320 -0.002 0.000 0.300 34 A C -1.129 176.123 177.584 -0.553 0.000 1.048 34 A CA -0.675 50.923 52.037 -0.732 0.000 0.696 34 A CB 1.545 20.260 19.000 -0.475 0.000 1.278 34 A HN 0.745 nan 8.150 nan 0.000 0.405 35 N N 0.735 119.151 118.700 -0.473 0.000 2.444 35 N HA 0.489 5.227 4.740 -0.002 0.000 0.271 35 N C 0.542 175.959 175.510 -0.156 0.000 1.069 35 N CA 0.598 53.548 53.050 -0.167 0.000 0.965 35 N CB 1.064 39.579 38.487 0.046 0.000 1.092 35 N HN 0.725 nan 8.380 nan 0.000 0.476 36 G N 2.210 110.932 108.800 -0.130 0.000 4.379 36 G HA2 0.009 3.968 3.960 -0.002 0.000 0.290 36 G HA3 0.009 3.968 3.960 -0.002 0.000 0.290 36 G C 0.373 175.216 174.900 -0.096 0.000 1.065 36 G CA -0.379 44.652 45.100 -0.115 0.000 0.833 36 G HN 0.786 nan 8.290 nan 0.000 0.512 37 E N -0.519 119.631 120.200 -0.083 0.000 2.516 37 E HA 0.045 4.394 4.350 -0.002 0.000 0.199 37 E C 0.934 177.492 176.600 -0.071 0.000 1.069 37 E CA 0.532 56.886 56.400 -0.077 0.000 0.876 37 E CB 0.088 29.747 29.700 -0.068 0.000 0.843 37 E HN 0.207 nan 8.360 nan 0.000 0.530 38 N N -0.285 118.365 118.700 -0.084 0.000 2.143 38 N HA 0.197 4.936 4.740 -0.002 0.000 0.229 38 N C 0.833 176.292 175.510 -0.085 0.000 1.294 38 N CA 0.597 53.570 53.050 -0.128 0.000 0.883 38 N CB 0.986 39.381 38.487 -0.154 0.000 1.148 38 N HN 0.235 nan 8.380 nan 0.000 0.511 39 A N 1.117 123.896 122.820 -0.069 0.000 1.940 39 A HA 0.028 4.347 4.320 -0.002 0.000 0.219 39 A C 1.397 178.958 177.584 -0.039 0.000 1.176 39 A CA 1.580 53.583 52.037 -0.057 0.000 0.631 39 A CB -0.309 18.652 19.000 -0.065 0.000 0.814 39 A HN 0.225 nan 8.150 nan 0.000 0.446 40 A N -0.607 122.195 122.820 -0.031 0.000 2.922 40 A HA 0.537 4.856 4.320 -0.002 0.000 0.298 40 A C 0.764 178.368 177.584 0.033 0.000 1.588 40 A CA -0.185 51.834 52.037 -0.030 0.000 1.288 40 A CB -0.707 18.224 19.000 -0.113 0.000 1.130 40 A HN 0.487 nan 8.150 nan 0.000 0.557 41 R N 0.427 120.948 120.500 0.035 0.000 3.770 41 R HA -0.239 4.100 4.340 -0.002 0.000 0.305 41 R C 1.128 177.500 176.300 0.120 0.000 1.184 41 R CA 0.912 57.065 56.100 0.088 0.000 0.823 41 R CB -2.078 28.289 30.300 0.110 0.000 1.285 41 R HN 2.093 nan 8.270 nan 0.000 0.499 42 G N -0.159 108.657 108.800 0.027 0.000 2.179 42 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.260 42 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.260 42 G C -0.018 174.681 174.900 -0.335 0.000 0.977 42 G CA 0.790 45.834 45.100 -0.094 0.000 0.641 42 G HN 0.337 nan 8.290 nan 0.000 0.533 43 K N 0.427 120.734 120.400 -0.155 0.000 2.579 43 K HA 0.544 4.863 4.320 -0.002 0.000 0.225 43 K C 0.888 177.504 176.600 0.026 0.000 0.992 43 K CA -0.073 56.119 56.287 -0.158 0.000 1.018 43 K CB 1.278 33.734 32.500 -0.072 0.000 1.249 43 K HN 1.329 nan 8.250 nan 0.000 0.489 44 G N 1.770 110.557 108.800 -0.021 0.000 2.601 44 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.252 44 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.252 44 G C -1.251 173.688 174.900 0.064 0.000 1.294 44 G CA -0.378 44.754 45.100 0.053 0.000 0.912 44 G HN 0.435 nan 8.290 nan 0.000 0.574 45 L N 0.846 122.104 121.223 0.059 0.000 2.371 45 L HA 0.842 5.181 4.340 -0.002 0.000 0.262 45 L C -0.636 176.192 176.870 -0.070 0.000 1.006 45 L CA 0.207 55.028 54.840 -0.032 0.000 0.818 45 L CB 2.250 44.253 42.059 -0.094 0.000 1.354 45 L HN 1.279 nan 8.230 nan 0.000 0.415 46 D N 0.568 120.893 120.400 -0.124 0.000 2.664 46 D HA 0.433 5.072 4.640 -0.002 0.000 0.292 46 D C 0.388 176.653 176.300 -0.058 0.000 1.214 46 D CA -0.682 53.226 54.000 -0.153 0.000 0.932 46 D CB 0.831 41.439 40.800 -0.321 0.000 1.420 46 D HN 0.200 nan 8.370 nan 0.000 0.471 47 R N -0.040 120.434 120.500 -0.042 0.000 2.094 47 R HA -0.134 4.205 4.340 -0.002 0.000 0.239 47 R C 2.104 178.431 176.300 0.046 0.000 1.137 47 R CA 1.751 57.867 56.100 0.027 0.000 0.943 47 R CB -0.812 29.494 30.300 0.010 0.000 0.850 47 R HN 0.648 nan 8.270 nan 0.000 0.433 48 R N 0.551 121.045 120.500 -0.011 0.000 2.083 48 R HA -0.108 4.231 4.340 -0.002 0.000 0.237 48 R C 2.237 178.521 176.300 -0.027 0.000 1.137 48 R CA 2.108 58.195 56.100 -0.022 0.000 0.951 48 R CB -0.127 30.150 30.300 -0.038 0.000 0.851 48 R HN 0.125 nan 8.270 nan 0.000 0.434 49 S N 0.008 115.689 115.700 -0.032 0.000 2.359 49 S HA -0.224 4.245 4.470 -0.002 0.000 0.224 49 S C 1.586 176.175 174.600 -0.018 0.000 1.035 49 S CA 1.594 59.772 58.200 -0.035 0.000 1.018 49 S CB -0.630 62.542 63.200 -0.047 0.000 0.876 49 S HN 0.539 nan 8.310 nan 0.000 0.448 50 Y N 2.490 122.724 120.300 -0.110 0.000 2.181 50 Y HA -0.162 4.387 4.550 -0.002 0.000 0.288 50 Y C 2.406 178.243 175.900 -0.104 0.000 1.146 50 Y CA 1.477 59.506 58.100 -0.118 0.000 1.164 50 Y CB -0.150 38.237 38.460 -0.120 0.000 0.982 50 Y HN 0.057 nan 8.280 nan 0.000 0.515 51 R N -0.434 119.957 120.500 -0.182 0.000 2.083 51 R HA -0.183 4.155 4.340 -0.002 0.000 0.237 51 R C 2.008 178.157 176.300 -0.252 0.000 1.137 51 R CA 1.675 57.619 56.100 -0.260 0.000 0.951 51 R CB -0.607 29.641 30.300 -0.086 0.000 0.851 51 R HN 0.283 nan 8.270 nan 0.000 0.434 52 L N 0.750 121.876 121.223 -0.163 0.000 2.079 52 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 52 L C 2.187 178.955 176.870 -0.170 0.000 1.081 52 L CA 1.569 56.328 54.840 -0.134 0.000 0.752 52 L CB -0.682 41.326 42.059 -0.085 0.000 0.896 52 L HN 0.209 nan 8.230 nan 0.000 0.433 53 L N -1.535 119.558 121.223 -0.217 0.000 2.056 53 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 53 L C 2.782 179.480 176.870 -0.286 0.000 1.078 53 L CA 0.824 55.526 54.840 -0.230 0.000 0.749 53 L CB -0.423 41.501 42.059 -0.226 0.000 0.901 53 L HN 0.213 nan 8.230 nan 0.000 0.433 54 R N 0.481 120.728 120.500 -0.422 0.000 2.075 54 R HA -0.133 4.206 4.340 -0.002 0.000 0.232 54 R C 1.967 178.116 176.300 -0.251 0.000 1.126 54 R CA 1.196 57.059 56.100 -0.395 0.000 0.963 54 R CB -0.523 29.430 30.300 -0.578 0.000 0.858 54 R HN 0.483 nan 8.270 nan 0.000 0.435 55 E N 0.320 120.386 120.200 -0.223 0.000 2.338 55 E HA -0.065 4.284 4.350 -0.002 0.000 0.197 55 E C 1.505 178.028 176.600 -0.128 0.000 1.007 55 E CA 0.842 57.152 56.400 -0.150 0.000 0.849 55 E CB 0.060 29.685 29.700 -0.125 0.000 0.774 55 E HN 0.292 nan 8.360 nan 0.000 0.506 56 A N 0.014 122.748 122.820 -0.143 0.000 2.178 56 A HA 0.296 4.615 4.320 -0.002 0.000 0.211 56 A C 1.704 179.209 177.584 -0.133 0.000 1.157 56 A CA 0.798 52.761 52.037 -0.123 0.000 0.780 56 A CB 0.152 19.084 19.000 -0.114 0.000 0.828 56 A HN 0.316 nan 8.150 nan 0.000 0.476 57 G N -1.892 106.820 108.800 -0.145 0.000 2.183 57 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.168 57 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.168 57 G C 0.006 174.811 174.900 -0.160 0.000 1.008 57 G CA -0.088 44.929 45.100 -0.137 0.000 0.677 57 G HN 0.625 nan 8.290 nan 0.000 0.498 58 V N 1.773 121.572 119.914 -0.193 0.000 2.530 58 V HA 0.298 4.417 4.120 -0.002 0.000 0.282 58 V C 0.956 176.923 176.094 -0.211 0.000 1.048 58 V CA 0.305 62.471 62.300 -0.223 0.000 0.997 58 V CB 1.496 33.167 31.823 -0.254 0.000 0.987 58 V HN 0.286 nan 8.190 nan 0.000 0.477 59 D N 2.891 123.172 120.400 -0.199 0.000 2.301 59 D HA 0.144 4.783 4.640 -0.002 0.000 0.206 59 D C 0.079 176.238 176.300 -0.236 0.000 0.979 59 D CA 0.684 54.584 54.000 -0.167 0.000 0.874 59 D CB 1.051 41.788 40.800 -0.106 0.000 0.968 59 D HN 0.302 nan 8.370 nan 0.000 0.510 60 L N 0.616 121.657 121.223 -0.305 0.000 2.472 60 L HA 0.339 4.677 4.340 -0.002 0.000 0.260 60 L C -1.664 174.976 176.870 -0.384 0.000 0.963 60 L CA -0.760 53.834 54.840 -0.410 0.000 0.829 60 L CB 2.487 44.259 42.059 -0.478 0.000 1.348 60 L HN -0.350 nan 8.230 nan 0.000 0.408 61 V N 2.954 122.675 119.914 -0.321 0.000 2.540 61 V HA 0.764 4.883 4.120 -0.002 0.000 0.302 61 V C -0.033 175.938 176.094 -0.205 0.000 1.035 61 V CA -0.275 61.874 62.300 -0.251 0.000 0.873 61 V CB 1.793 33.539 31.823 -0.128 0.000 0.992 61 V HN 0.915 nan 8.190 nan 0.000 0.428 62 S N 4.716 120.326 115.700 -0.151 0.000 2.690 62 S HA 0.829 5.298 4.470 -0.002 0.000 0.291 62 S C -0.429 174.128 174.600 -0.072 0.000 1.138 62 S CA -0.569 57.631 58.200 -0.001 0.000 1.013 62 S CB 2.101 65.443 63.200 0.236 0.000 1.053 62 S HN 0.325 nan 8.310 nan 0.000 0.539 63 L N 0.563 121.731 121.223 -0.092 0.000 2.704 63 L HA 0.972 5.311 4.340 -0.002 0.000 0.218 63 L C 1.327 178.045 176.870 -0.253 0.000 1.767 63 L CA 0.849 55.575 54.840 -0.189 0.000 2.905 63 L CB -0.300 41.579 42.059 -0.299 0.000 2.715 63 L HN 1.200 nan 8.230 nan 0.000 0.759 64 G N -1.140 107.511 108.800 -0.248 0.000 2.403 64 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.223 64 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.223 64 G C -0.258 174.636 174.900 -0.009 0.000 1.287 64 G CA 0.150 45.093 45.100 -0.261 0.000 0.982 64 G HN 0.444 nan 8.290 nan 0.000 0.471 65 N N -0.270 118.522 118.700 0.153 0.000 2.205 65 N HA -0.052 4.687 4.740 -0.002 0.000 0.186 65 N C 1.284 176.794 175.510 -0.001 0.000 1.015 65 N CA 2.245 55.391 53.050 0.160 0.000 0.862 65 N CB -0.419 38.160 38.487 0.154 0.000 0.986 65 N HN 0.582 nan 8.380 nan 0.000 0.429 66 H N -0.890 118.190 119.070 0.017 0.000 2.538 66 H HA 0.517 5.072 4.556 -0.002 0.000 0.286 66 H C 1.506 176.691 175.328 -0.239 0.000 1.035 66 H CA 0.200 56.214 56.048 -0.056 0.000 1.169 66 H CB 0.064 29.796 29.762 -0.050 0.000 1.417 66 H HN 0.392 nan 8.280 nan 0.000 0.567 67 A N 0.113 122.680 122.820 -0.422 0.000 2.076 67 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 67 A C 0.882 177.883 177.584 -0.971 0.000 1.160 67 A CA 1.086 52.610 52.037 -0.854 0.000 0.653 67 A CB -0.590 17.610 19.000 -1.333 0.000 0.801 67 A HN 0.621 nan 8.150 nan 0.000 0.455 68 W N -0.782 120.439 121.300 -0.131 0.000 3.239 68 W HA 0.301 4.960 4.660 -0.001 0.000 0.348 68 W C 0.585 177.049 176.519 -0.092 0.000 1.183 68 W CA -0.221 57.029 57.345 -0.159 0.000 1.819 68 W CB -0.025 29.389 29.460 -0.078 0.000 1.091 68 W HN 0.176 nan 8.180 nan 0.000 0.629 69 D N -0.507 119.890 120.400 -0.005 0.000 2.218 69 D HA -0.117 4.522 4.640 -0.002 0.000 0.204 69 D C 0.532 176.632 176.300 -0.332 0.000 0.976 69 D CA 1.379 55.290 54.000 -0.148 0.000 0.853 69 D CB -0.080 40.588 40.800 -0.219 0.000 0.939 69 D HN 0.139 nan 8.370 nan 0.000 0.481 70 H N -0.189 118.899 119.070 0.029 0.000 2.529 70 H HA 0.154 4.709 4.556 -0.002 0.000 0.348 70 H C 1.013 176.386 175.328 0.074 0.000 1.079 70 H CA -0.589 55.482 56.048 0.038 0.000 1.198 70 H CB 2.092 31.849 29.762 -0.008 0.000 1.521 70 H HN -0.199 nan 8.280 nan 0.000 0.514 71 K N 2.795 123.361 120.400 0.278 0.000 2.147 71 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 71 K C 0.879 177.662 176.600 0.305 0.000 1.049 71 K CA 1.252 57.754 56.287 0.358 0.000 0.936 71 K CB 0.214 32.856 32.500 0.237 0.000 0.722 71 K HN 0.666 nan 8.250 nan 0.000 0.446 72 E N 0.625 120.924 120.200 0.165 0.000 2.265 72 E HA -0.142 4.206 4.350 -0.002 0.000 0.196 72 E C 1.820 178.426 176.600 0.009 0.000 0.996 72 E CA 1.143 57.589 56.400 0.078 0.000 0.832 72 E CB -0.159 29.551 29.700 0.017 0.000 0.756 72 E HN 0.312 nan 8.360 nan 0.000 0.491 73 V N -1.151 118.729 119.914 -0.058 0.000 2.407 73 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 73 V C 1.836 177.791 176.094 -0.232 0.000 1.055 73 V CA 1.518 63.681 62.300 -0.228 0.000 1.049 73 V CB -1.060 30.530 31.823 -0.390 0.000 0.662 73 V HN 0.183 nan 8.190 nan 0.000 0.455 74 Y N 1.686 122.003 120.300 0.029 0.000 2.181 74 Y HA 0.004 4.553 4.550 -0.002 0.000 0.288 74 Y C 2.899 178.800 175.900 0.002 0.000 1.146 74 Y CA 1.929 60.059 58.100 0.050 0.000 1.164 74 Y CB -0.940 37.566 38.460 0.076 0.000 0.982 74 Y HN 0.341 nan 8.280 nan 0.000 0.515 75 A N 0.276 123.170 122.820 0.125 0.000 1.898 75 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 75 A C 2.206 179.764 177.584 -0.044 0.000 1.181 75 A CA 1.469 53.531 52.037 0.042 0.000 0.620 75 A CB -1.050 17.967 19.000 0.027 0.000 0.819 75 A HN 0.472 nan 8.150 nan 0.000 0.442 76 L N -1.105 120.040 121.223 -0.130 0.000 2.046 76 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 76 L C 2.362 179.099 176.870 -0.221 0.000 1.077 76 L CA 0.720 55.389 54.840 -0.285 0.000 0.747 76 L CB -0.620 41.182 42.059 -0.429 0.000 0.896 76 L HN 0.276 nan 8.230 nan 0.000 0.432 77 L N -0.153 120.987 121.223 -0.139 0.000 2.191 77 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 77 L C 2.446 179.326 176.870 0.017 0.000 1.103 77 L CA 1.600 56.399 54.840 -0.069 0.000 0.769 77 L CB -0.685 41.357 42.059 -0.030 0.000 0.908 77 L HN 0.277 nan 8.230 nan 0.000 0.438 78 E N -1.647 118.568 120.200 0.026 0.000 2.122 78 E HA -0.078 4.271 4.350 -0.002 0.000 0.190 78 E C 2.011 178.645 176.600 0.057 0.000 0.977 78 E CA 1.245 57.677 56.400 0.053 0.000 0.820 78 E CB 0.119 29.852 29.700 0.055 0.000 0.770 78 E HN 0.561 nan 8.360 nan 0.000 0.462 79 S N -0.244 115.473 115.700 0.029 0.000 2.641 79 S HA 0.083 4.552 4.470 -0.002 0.000 0.239 79 S C 0.863 175.504 174.600 0.069 0.000 1.081 79 S CA -0.376 57.856 58.200 0.054 0.000 0.904 79 S CB 0.220 63.437 63.200 0.028 0.000 0.803 79 S HN -0.093 nan 8.310 nan 0.000 0.510 80 E N 3.237 123.400 120.200 -0.060 0.000 2.371 80 E HA 0.293 4.642 4.350 -0.002 0.000 0.257 80 E C -2.564 173.880 176.600 -0.261 0.000 1.134 80 E CA -2.452 53.864 56.400 -0.140 0.000 0.919 80 E CB -0.183 29.235 29.700 -0.470 0.000 1.025 80 E HN 0.240 nan 8.360 nan 0.000 0.438 81 P HA 0.117 nan 4.420 nan 0.000 0.244 81 P C -0.710 176.090 177.300 -0.834 0.000 1.769 81 P CA 0.055 62.409 63.100 -1.244 0.000 1.102 81 P CB 0.024 31.167 31.700 -0.929 0.000 1.937 82 V N 3.402 122.939 119.914 -0.627 0.000 2.709 82 V HA 0.471 4.590 4.120 -0.002 0.000 0.308 82 V C 0.420 176.385 176.094 -0.215 0.000 1.062 82 V CA -0.911 61.170 62.300 -0.365 0.000 0.901 82 V CB 2.566 34.189 31.823 -0.334 0.000 1.003 82 V HN 0.279 nan 8.190 nan 0.000 0.425 83 V N 2.346 122.194 119.914 -0.110 0.000 3.001 83 V HA 0.994 5.113 4.120 -0.002 0.000 0.314 83 V C -0.726 175.359 176.094 -0.015 0.000 1.099 83 V CA -0.995 61.322 62.300 0.027 0.000 0.989 83 V CB 2.126 34.070 31.823 0.200 0.000 1.040 83 V HN 1.034 nan 8.190 nan 0.000 0.434 84 R N 1.672 122.181 120.500 0.014 0.000 2.912 84 R HA 0.847 5.186 4.340 -0.002 0.000 0.262 84 R C -3.222 173.170 176.300 0.154 0.000 1.057 84 R CA -2.477 53.609 56.100 -0.024 0.000 0.981 84 R CB -0.269 29.925 30.300 -0.177 0.000 1.201 84 R HN 0.459 nan 8.270 nan 0.000 0.484 85 P HA -0.046 nan 4.420 nan 0.000 0.262 85 P C 0.328 177.831 177.300 0.337 0.000 1.182 85 P CA -0.115 63.163 63.100 0.296 0.000 0.761 85 P CB 0.427 32.320 31.700 0.322 0.000 0.795 86 L N 5.004 126.360 121.223 0.223 0.000 2.131 86 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 86 L C 1.060 178.046 176.870 0.193 0.000 1.092 86 L CA 1.879 56.849 54.840 0.216 0.000 0.759 86 L CB -1.094 41.063 42.059 0.162 0.000 0.903 86 L HN 0.359 nan 8.230 nan 0.000 0.435 87 N N -2.653 116.130 118.700 0.138 0.000 2.362 87 N HA -0.029 4.710 4.740 -0.002 0.000 0.211 87 N C -0.244 175.279 175.510 0.021 0.000 1.170 87 N CA -0.306 52.781 53.050 0.062 0.000 0.828 87 N CB -0.310 38.170 38.487 -0.013 0.000 1.034 87 N HN 0.285 nan 8.380 nan 0.000 0.475 88 Y N 1.090 121.455 120.300 0.109 0.000 2.281 88 Y HA 0.238 4.787 4.550 -0.002 0.000 0.337 88 Y C -1.695 174.244 175.900 0.067 0.000 1.304 88 Y CA -2.006 56.155 58.100 0.101 0.000 1.465 88 Y CB 0.327 38.881 38.460 0.158 0.000 1.350 88 Y HN 0.027 nan 8.280 nan 0.000 0.575 89 P HA 0.059 nan 4.420 nan 0.000 0.272 89 P C -2.545 174.823 177.300 0.113 0.000 1.223 89 P CA -1.039 62.133 63.100 0.120 0.000 0.784 89 P CB -0.078 31.670 31.700 0.081 0.000 0.923 90 P HA -0.007 nan 4.420 nan 0.000 0.267 90 P C 0.706 178.038 177.300 0.052 0.000 1.200 90 P CA 0.784 63.927 63.100 0.071 0.000 0.772 90 P CB 0.205 31.936 31.700 0.053 0.000 0.855 91 G N 0.936 109.766 108.800 0.051 0.000 2.176 91 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.253 91 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.253 91 G C 0.244 175.155 174.900 0.019 0.000 0.979 91 G CA 0.114 45.232 45.100 0.029 0.000 0.641 91 G HN 0.675 nan 8.290 nan 0.000 0.530 92 T N 2.715 117.294 114.554 0.042 0.000 2.907 92 T HA 0.486 4.835 4.350 -0.002 0.000 0.298 92 T C -1.751 172.996 174.700 0.079 0.000 1.017 92 T CA -0.380 61.729 62.100 0.015 0.000 1.118 92 T CB 1.396 70.306 68.868 0.070 0.000 0.948 92 T HN 0.124 nan 8.240 nan 0.000 0.531 93 P HA 0.393 nan 4.420 nan 0.000 0.268 93 P C 0.639 178.080 177.300 0.235 0.000 1.205 93 P CA 0.573 63.806 63.100 0.221 0.000 0.771 93 P CB 0.189 32.142 31.700 0.422 0.000 0.858 94 G N 1.659 110.558 108.800 0.164 0.000 2.750 94 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.228 94 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.228 94 G C -1.020 173.947 174.900 0.111 0.000 1.367 94 G CA -0.496 44.677 45.100 0.121 0.000 0.871 94 G HN 0.577 nan 8.290 nan 0.000 0.560 95 K N -0.733 119.719 120.400 0.088 0.000 2.258 95 K HA 0.729 5.048 4.320 -0.002 0.000 0.236 95 K C 1.040 177.711 176.600 0.118 0.000 1.008 95 K CA 0.026 56.342 56.287 0.047 0.000 0.869 95 K CB 1.642 34.040 32.500 -0.170 0.000 1.171 95 K HN 1.072 nan 8.250 nan 0.000 0.447 96 G N 0.122 109.037 108.800 0.191 0.000 3.519 96 G HA2 0.319 4.278 3.960 -0.002 0.000 0.269 96 G HA3 0.319 4.278 3.960 -0.002 0.000 0.269 96 G C -0.669 174.436 174.900 0.341 0.000 1.028 96 G CA -0.119 45.137 45.100 0.261 0.000 0.809 96 G HN 0.422 nan 8.290 nan 0.000 0.521 97 F N -3.323 116.750 119.950 0.205 0.000 2.686 97 F HA 0.830 5.356 4.527 -0.002 0.000 0.311 97 F C -2.122 173.904 175.800 0.376 0.000 1.128 97 F CA -2.418 55.715 58.000 0.221 0.000 0.946 97 F CB 1.475 40.541 39.000 0.111 0.000 1.336 97 F HN -0.043 nan 8.300 nan 0.000 0.457 98 W N 3.085 124.528 121.300 0.238 0.000 3.573 98 W HA 0.417 5.076 4.660 -0.002 0.000 0.306 98 W C -1.841 174.829 176.519 0.251 0.000 1.227 98 W CA -0.751 56.663 57.345 0.115 0.000 1.212 98 W CB 2.347 31.875 29.460 0.114 0.000 1.331 98 W HN 0.927 nan 8.180 nan 0.000 0.524 99 R N 5.612 126.106 120.500 -0.011 0.000 2.198 99 R HA 0.518 4.856 4.340 -0.002 0.000 0.339 99 R C -0.969 175.447 176.300 0.193 0.000 1.020 99 R CA -0.201 55.973 56.100 0.123 0.000 0.864 99 R CB 0.464 30.780 30.300 0.027 0.000 1.105 99 R HN 0.532 nan 8.270 nan 0.000 0.463 100 L N 3.424 124.836 121.223 0.315 0.000 2.352 100 L HA 0.506 4.845 4.340 -0.002 0.000 0.269 100 L C -0.186 176.807 176.870 0.204 0.000 1.034 100 L CA -0.654 54.367 54.840 0.302 0.000 0.806 100 L CB 1.906 44.145 42.059 0.301 0.000 1.244 100 L HN 0.629 nan 8.230 nan 0.000 0.447 101 E N 1.205 121.506 120.200 0.168 0.000 2.308 101 E HA 0.485 4.834 4.350 -0.002 0.000 0.275 101 E C -1.621 175.049 176.600 0.117 0.000 0.890 101 E CA -0.524 55.955 56.400 0.132 0.000 0.754 101 E CB 3.376 33.135 29.700 0.099 0.000 1.207 101 E HN 0.202 nan 8.360 nan 0.000 0.426 102 V N 1.926 121.910 119.914 0.115 0.000 2.532 102 V HA 0.547 4.666 4.120 -0.002 0.000 0.294 102 V C 0.044 176.191 176.094 0.088 0.000 1.036 102 V CA 0.358 62.715 62.300 0.096 0.000 0.876 102 V CB 1.186 33.069 31.823 0.100 0.000 1.012 102 V HN 0.877 nan 8.190 nan 0.000 0.432 103 G N 5.007 113.848 108.800 0.068 0.000 2.290 103 G HA2 0.136 4.094 3.960 -0.002 0.000 0.270 103 G HA3 0.136 4.094 3.960 -0.002 0.000 0.270 103 G C 1.400 176.338 174.900 0.064 0.000 0.891 103 G CA 1.244 46.379 45.100 0.058 0.000 1.321 103 G HN 2.584 nan 8.290 nan 0.000 0.425 104 G N 0.037 108.872 108.800 0.058 0.000 2.458 104 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.237 104 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.237 104 G C 0.428 175.365 174.900 0.062 0.000 1.113 104 G CA 0.942 46.074 45.100 0.053 0.000 0.655 104 G HN 1.059 nan 8.290 nan 0.000 0.513 105 E N 1.193 121.450 120.200 0.095 0.000 2.313 105 E HA 0.541 4.890 4.350 -0.002 0.000 0.272 105 E C 0.171 176.851 176.600 0.133 0.000 1.038 105 E CA 0.225 56.699 56.400 0.122 0.000 0.863 105 E CB 1.346 31.181 29.700 0.224 0.000 1.060 105 E HN 0.544 nan 8.360 nan 0.000 0.402 106 S N 2.113 117.881 115.700 0.114 0.000 2.532 106 S HA 0.634 5.103 4.470 -0.002 0.000 0.301 106 S C -0.969 173.748 174.600 0.194 0.000 1.083 106 S CA -0.986 57.292 58.200 0.130 0.000 1.025 106 S CB 1.316 64.559 63.200 0.071 0.000 1.056 106 S HN 0.320 nan 8.310 nan 0.000 0.494 107 L N 2.716 124.081 121.223 0.236 0.000 2.372 107 L HA 0.657 4.996 4.340 -0.002 0.000 0.274 107 L C -1.418 175.628 176.870 0.293 0.000 0.988 107 L CA -0.891 54.128 54.840 0.299 0.000 0.833 107 L CB 1.626 43.903 42.059 0.362 0.000 1.236 107 L HN 0.839 nan 8.230 nan 0.000 0.410 108 L N 5.659 127.033 121.223 0.253 0.000 2.260 108 L HA 0.509 4.848 4.340 -0.002 0.000 0.289 108 L C -1.253 175.811 176.870 0.323 0.000 1.057 108 L CA 0.206 55.205 54.840 0.264 0.000 0.811 108 L CB 0.625 42.773 42.059 0.149 0.000 1.184 108 L HN 0.611 nan 8.230 nan 0.000 0.429 109 F N 5.973 126.091 119.950 0.279 0.000 2.443 109 F HA 0.770 5.296 4.527 -0.002 0.000 0.335 109 F C -0.947 175.017 175.800 0.274 0.000 1.104 109 F CA -0.489 57.668 58.000 0.261 0.000 1.013 109 F CB 1.437 40.598 39.000 0.269 0.000 1.136 109 F HN 0.257 nan 8.300 nan 0.000 0.470 110 V N 5.374 124.829 119.914 -0.765 0.000 2.841 110 V HA 0.411 4.530 4.120 -0.002 0.000 0.310 110 V C -1.111 174.573 176.094 -0.684 0.000 1.090 110 V CA -0.855 61.173 62.300 -0.453 0.000 0.930 110 V CB 1.767 33.498 31.823 -0.154 0.000 1.014 110 V HN 0.783 nan 8.190 nan 0.000 0.425 111 Q N 2.652 122.289 119.800 -0.271 0.000 2.321 111 Q HA 0.767 5.106 4.340 -0.002 0.000 0.270 111 Q C -1.400 174.601 176.000 0.002 0.000 1.032 111 Q CA -0.521 55.218 55.803 -0.107 0.000 0.784 111 Q CB 2.306 31.098 28.738 0.089 0.000 1.264 111 Q HN 0.834 nan 8.270 nan 0.000 0.448 112 V N 0.968 120.877 119.914 -0.008 0.000 3.046 112 V HA 0.760 4.879 4.120 -0.002 0.000 0.316 112 V C -0.757 175.351 176.094 0.025 0.000 1.104 112 V CA -1.148 61.151 62.300 -0.002 0.000 1.006 112 V CB 1.933 33.714 31.823 -0.071 0.000 1.058 112 V HN 0.965 nan 8.190 nan 0.000 0.440 113 M N 2.329 121.930 119.600 0.002 0.000 2.383 113 M HA 0.807 5.286 4.480 -0.002 0.000 0.325 113 M C 0.337 176.600 176.300 -0.062 0.000 1.092 113 M CA 0.125 55.429 55.300 0.006 0.000 0.961 113 M CB 1.652 34.253 32.600 0.002 0.000 1.672 113 M HN 1.185 nan 8.290 nan 0.000 0.438 114 G N 2.757 111.513 108.800 -0.074 0.000 2.634 114 G HA2 0.344 4.303 3.960 -0.002 0.000 0.255 114 G HA3 0.344 4.303 3.960 -0.002 0.000 0.255 114 G C 0.024 174.874 174.900 -0.084 0.000 1.205 114 G CA -0.488 44.563 45.100 -0.082 0.000 0.884 114 G HN 0.905 nan 8.290 nan 0.000 0.549 115 R N -0.866 119.593 120.500 -0.069 0.000 2.435 115 R HA 0.165 4.504 4.340 -0.002 0.000 0.221 115 R C 0.329 176.572 176.300 -0.096 0.000 0.885 115 R CA -0.497 55.559 56.100 -0.073 0.000 1.018 115 R CB 0.298 30.564 30.300 -0.057 0.000 1.259 115 R HN 0.296 nan 8.270 nan 0.000 0.597 116 I N 2.433 122.919 120.570 -0.140 0.000 2.648 116 I HA -0.061 4.108 4.170 -0.002 0.000 0.284 116 I C 0.374 176.367 176.117 -0.207 0.000 1.153 116 I CA 0.365 61.474 61.300 -0.318 0.000 1.426 116 I CB -0.566 37.163 38.000 -0.452 0.000 1.381 116 I HN 0.221 nan 8.210 nan 0.000 0.571 117 F N 2.830 122.783 119.950 0.005 0.000 3.084 117 F HA -0.287 4.239 4.527 -0.001 0.000 0.286 117 F C 0.476 176.280 175.800 0.007 0.000 0.855 117 F CA 0.577 58.587 58.000 0.016 0.000 1.091 117 F CB -1.861 37.159 39.000 0.033 0.000 1.177 117 F HN 0.480 nan 8.300 nan 0.000 0.542 118 M N -1.722 117.935 119.600 0.094 0.000 3.163 118 M HA 0.391 4.870 4.480 -0.002 0.000 0.287 118 M C -0.227 176.080 176.300 0.012 0.000 1.323 118 M CA -0.992 54.332 55.300 0.040 0.000 0.760 118 M CB 1.148 33.729 32.600 -0.031 0.000 1.770 118 M HN -0.306 nan 8.290 nan 0.000 0.431 119 D N 1.145 121.540 120.400 -0.008 0.000 2.329 119 D HA 0.348 4.987 4.640 -0.002 0.000 0.246 119 D C -2.337 173.935 176.300 -0.046 0.000 1.111 119 D CA -0.931 53.060 54.000 -0.016 0.000 0.941 119 D CB 0.143 40.940 40.800 -0.006 0.000 1.169 119 D HN 0.144 nan 8.370 nan 0.000 0.441 120 P HA 0.231 nan 4.420 nan 0.000 0.275 120 P C -0.502 176.754 177.300 -0.074 0.000 1.276 120 P CA 0.183 63.255 63.100 -0.048 0.000 0.782 120 P CB 0.534 32.216 31.700 -0.029 0.000 0.851 121 L N 1.599 122.765 121.223 -0.095 0.000 2.194 121 L HA 0.495 4.834 4.340 -0.002 0.000 0.248 121 L C 0.219 177.045 176.870 -0.074 0.000 1.071 121 L CA -1.226 53.535 54.840 -0.132 0.000 0.901 121 L CB 1.169 43.078 42.059 -0.250 0.000 1.497 121 L HN 0.132 nan 8.230 nan 0.000 0.442 122 D N 0.219 120.584 120.400 -0.058 0.000 2.361 122 D HA 0.042 4.681 4.640 -0.002 0.000 0.239 122 D C -0.580 175.716 176.300 -0.008 0.000 1.200 122 D CA -0.023 53.967 54.000 -0.016 0.000 0.915 122 D CB 0.532 41.338 40.800 0.010 0.000 1.170 122 D HN 0.346 nan 8.370 nan 0.000 0.444 123 D N 1.008 121.418 120.400 0.017 0.000 2.363 123 D HA -0.004 4.635 4.640 -0.002 0.000 0.263 123 D C -1.511 174.826 176.300 0.061 0.000 1.258 123 D CA -1.442 52.592 54.000 0.057 0.000 0.907 123 D CB 0.999 41.832 40.800 0.055 0.000 1.107 123 D HN 0.020 nan 8.370 nan 0.000 0.495 124 P HA -0.159 nan 4.420 nan 0.000 0.218 124 P C 1.421 178.657 177.300 -0.107 0.000 1.149 124 P CA 0.872 63.922 63.100 -0.084 0.000 0.817 124 P CB 0.027 31.601 31.700 -0.210 0.000 0.785 125 F N 1.160 121.048 119.950 -0.102 0.000 2.051 125 F HA -0.083 4.443 4.527 -0.002 0.000 0.296 125 F C 2.821 178.616 175.800 -0.008 0.000 1.122 125 F CA 1.540 59.439 58.000 -0.169 0.000 1.201 125 F CB -1.230 37.449 39.000 -0.535 0.000 0.978 125 F HN -0.239 nan 8.300 nan 0.000 0.472 126 R N 0.092 120.700 120.500 0.180 0.000 2.189 126 R HA -0.013 4.326 4.340 -0.002 0.000 0.223 126 R C 2.269 178.629 176.300 0.100 0.000 1.092 126 R CA 0.791 56.974 56.100 0.139 0.000 0.989 126 R CB -0.624 29.725 30.300 0.081 0.000 0.876 126 R HN 0.305 nan 8.270 nan 0.000 0.457 127 A N 1.104 123.970 122.820 0.076 0.000 1.930 127 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 127 A C 1.952 179.561 177.584 0.041 0.000 1.175 127 A CA 0.913 52.979 52.037 0.050 0.000 0.627 127 A CB -0.189 18.834 19.000 0.038 0.000 0.815 127 A HN 0.069 nan 8.150 nan 0.000 0.443 128 L N 0.365 121.621 121.223 0.054 0.000 2.093 128 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 128 L C 1.869 178.769 176.870 0.050 0.000 1.085 128 L CA 1.788 56.654 54.840 0.043 0.000 0.755 128 L CB -1.421 40.676 42.059 0.063 0.000 0.904 128 L HN 0.377 nan 8.230 nan 0.000 0.435 129 D N -0.476 119.992 120.400 0.113 0.000 2.104 129 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 129 D C 2.307 178.618 176.300 0.018 0.000 0.994 129 D CA 1.055 55.101 54.000 0.078 0.000 0.830 129 D CB 0.003 40.882 40.800 0.132 0.000 0.959 129 D HN 0.308 nan 8.370 nan 0.000 0.452 130 R N 0.021 120.533 120.500 0.019 0.000 2.073 130 R HA -0.091 4.247 4.340 -0.002 0.000 0.234 130 R C 2.402 178.668 176.300 -0.057 0.000 1.134 130 R CA 0.557 56.651 56.100 -0.011 0.000 0.952 130 R CB -0.494 29.807 30.300 0.003 0.000 0.850 130 R HN 0.139 nan 8.270 nan 0.000 0.433 131 L N 0.851 122.028 121.223 -0.077 0.000 2.046 131 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 131 L C 1.779 178.541 176.870 -0.180 0.000 1.077 131 L CA 1.602 56.337 54.840 -0.175 0.000 0.747 131 L CB -0.325 41.626 42.059 -0.180 0.000 0.896 131 L HN 0.046 nan 8.230 nan 0.000 0.432 132 L N -0.263 120.893 121.223 -0.110 0.000 2.450 132 L HA -0.111 4.228 4.340 -0.002 0.000 0.224 132 L C 2.412 179.229 176.870 -0.088 0.000 1.149 132 L CA 1.306 56.088 54.840 -0.096 0.000 0.816 132 L CB -0.879 41.139 42.059 -0.068 0.000 0.932 132 L HN 0.409 nan 8.230 nan 0.000 0.449 133 E N -0.690 119.461 120.200 -0.082 0.000 2.140 133 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 133 E C 1.479 178.033 176.600 -0.077 0.000 0.973 133 E CA 0.585 56.945 56.400 -0.067 0.000 0.829 133 E CB 0.300 29.971 29.700 -0.048 0.000 0.781 133 E HN 0.522 nan 8.360 nan 0.000 0.466 134 E N 0.513 120.650 120.200 -0.105 0.000 2.400 134 E HA 0.050 4.399 4.350 -0.002 0.000 0.195 134 E C 0.103 176.620 176.600 -0.138 0.000 1.012 134 E CA 0.447 56.780 56.400 -0.111 0.000 0.875 134 E CB 0.507 30.137 29.700 -0.116 0.000 0.859 134 E HN 0.081 nan 8.360 nan 0.000 0.498 135 E N 1.681 121.773 120.200 -0.179 0.000 2.182 135 E HA 0.297 4.646 4.350 -0.002 0.000 0.258 135 E C -0.328 176.211 176.600 -0.102 0.000 0.879 135 E CA -0.417 55.880 56.400 -0.172 0.000 0.754 135 E CB 1.694 31.191 29.700 -0.339 0.000 1.162 135 E HN -0.119 nan 8.360 nan 0.000 0.419 136 K N 0.943 121.306 120.400 -0.062 0.000 2.259 136 K HA 0.890 5.209 4.320 -0.002 0.000 0.249 136 K C -0.550 176.032 176.600 -0.029 0.000 0.942 136 K CA -0.997 55.260 56.287 -0.050 0.000 0.816 136 K CB 2.592 35.061 32.500 -0.052 0.000 1.155 136 K HN 0.535 nan 8.250 nan 0.000 0.428 137 A N 1.036 123.834 122.820 -0.037 0.000 2.610 137 A HA 0.356 4.675 4.320 -0.002 0.000 0.291 137 A C -0.102 177.419 177.584 -0.104 0.000 1.086 137 A CA -0.581 51.439 52.037 -0.029 0.000 0.677 137 A CB 0.824 19.848 19.000 0.039 0.000 1.278 137 A HN 0.595 nan 8.150 nan 0.000 0.414 138 D N -0.448 119.855 120.400 -0.162 0.000 2.133 138 D HA -0.066 4.573 4.640 -0.002 0.000 0.195 138 D C -0.233 175.655 176.300 -0.686 0.000 0.997 138 D CA 2.431 56.169 54.000 -0.435 0.000 0.840 138 D CB -0.137 40.377 40.800 -0.476 0.000 0.947 138 D HN 0.488 nan 8.370 nan 0.000 0.452 139 Y N -1.583 118.690 120.300 -0.046 0.000 2.581 139 Y HA 0.493 5.041 4.550 -0.002 0.000 0.345 139 Y C -0.244 175.585 175.900 -0.118 0.000 1.036 139 Y CA -1.120 56.869 58.100 -0.185 0.000 1.042 139 Y CB 2.106 40.395 38.460 -0.286 0.000 1.289 139 Y HN -0.436 nan 8.280 nan 0.000 0.471 140 V N 3.295 123.195 119.914 -0.024 0.000 2.577 140 V HA 0.429 4.548 4.120 -0.002 0.000 0.303 140 V C -1.403 174.712 176.094 0.034 0.000 1.042 140 V CA -0.669 61.645 62.300 0.024 0.000 0.872 140 V CB 1.956 33.769 31.823 -0.016 0.000 0.998 140 V HN 0.527 nan 8.190 nan 0.000 0.423 141 L N 6.878 128.193 121.223 0.153 0.000 2.319 141 L HA 0.742 5.081 4.340 -0.002 0.000 0.281 141 L C -0.672 176.198 176.870 0.001 0.000 1.005 141 L CA -0.091 54.872 54.840 0.204 0.000 0.828 141 L CB 1.691 44.035 42.059 0.474 0.000 1.227 141 L HN 0.434 nan 8.230 nan 0.000 0.415 142 V N 4.993 124.871 119.914 -0.059 0.000 2.384 142 V HA 0.439 4.558 4.120 -0.002 0.000 0.287 142 V C -0.069 175.923 176.094 -0.169 0.000 1.020 142 V CA -0.664 61.527 62.300 -0.181 0.000 0.850 142 V CB 1.478 33.241 31.823 -0.101 0.000 0.987 142 V HN 0.794 nan 8.190 nan 0.000 0.436 143 E N 4.181 124.227 120.200 -0.257 0.000 2.134 143 E HA 0.483 4.831 4.350 -0.002 0.000 0.278 143 E C -1.436 175.147 176.600 -0.029 0.000 0.959 143 E CA -0.503 55.835 56.400 -0.103 0.000 0.783 143 E CB 1.760 31.532 29.700 0.120 0.000 1.095 143 E HN 0.494 nan 8.360 nan 0.000 0.399 144 V N 5.933 125.849 119.914 0.004 0.000 2.294 144 V HA 0.087 4.206 4.120 -0.002 0.000 0.272 144 V C 0.064 176.218 176.094 0.100 0.000 1.027 144 V CA -0.647 61.671 62.300 0.029 0.000 0.823 144 V CB 0.722 32.550 31.823 0.008 0.000 1.030 144 V HN 0.673 nan 8.190 nan 0.000 0.457 145 H N 5.008 124.094 119.070 0.026 0.000 2.969 145 H HA 0.678 5.232 4.556 -0.002 0.000 0.269 145 H C -0.144 175.163 175.328 -0.034 0.000 1.223 145 H CA 0.330 56.412 56.048 0.056 0.000 1.400 145 H CB 0.823 30.636 29.762 0.085 0.000 1.500 145 H HN 0.792 nan 8.280 nan 0.000 0.486 146 A N 3.788 126.498 122.820 -0.184 0.000 2.583 146 A HA 0.243 4.562 4.320 -0.002 0.000 0.289 146 A C 0.435 177.981 177.584 -0.062 0.000 1.151 146 A CA -0.681 51.238 52.037 -0.196 0.000 0.695 146 A CB 1.615 20.576 19.000 -0.065 0.000 1.290 146 A HN 0.621 nan 8.150 nan 0.000 0.419 147 E N 0.285 120.496 120.200 0.019 0.000 2.079 147 E HA 0.349 4.698 4.350 -0.002 0.000 0.191 147 E C 0.876 177.596 176.600 0.201 0.000 0.961 147 E CA 1.064 57.588 56.400 0.207 0.000 0.823 147 E CB 0.032 29.903 29.700 0.285 0.000 0.789 147 E HN 1.009 nan 8.360 nan 0.000 0.459 148 A N 0.868 123.811 122.820 0.204 0.000 2.451 148 A HA 0.225 4.544 4.320 -0.002 0.000 0.266 148 A C 1.221 178.885 177.584 0.133 0.000 1.119 148 A CA 0.422 52.575 52.037 0.193 0.000 0.786 148 A CB -0.008 19.062 19.000 0.117 0.000 1.061 148 A HN 0.438 nan 8.150 nan 0.000 0.503 149 T N 0.496 115.133 114.554 0.139 0.000 2.788 149 T HA -0.217 4.132 4.350 -0.002 0.000 0.268 149 T C 1.963 176.742 174.700 0.132 0.000 1.044 149 T CA 1.871 64.054 62.100 0.138 0.000 1.139 149 T CB -0.698 68.249 68.868 0.132 0.000 0.867 149 T HN 1.114 nan 8.240 nan 0.000 0.454 150 S N 1.596 117.362 115.700 0.109 0.000 2.382 150 S HA -0.175 4.294 4.470 -0.002 0.000 0.228 150 S C 2.105 176.761 174.600 0.094 0.000 1.027 150 S CA 1.317 59.569 58.200 0.087 0.000 0.991 150 S CB -0.576 62.661 63.200 0.062 0.000 0.823 150 S HN 0.742 nan 8.310 nan 0.000 0.469 151 E N 1.332 121.585 120.200 0.089 0.000 2.072 151 E HA -0.098 4.251 4.350 -0.002 0.000 0.190 151 E C 2.072 178.724 176.600 0.088 0.000 0.982 151 E CA 0.888 57.350 56.400 0.104 0.000 0.803 151 E CB -0.097 29.637 29.700 0.056 0.000 0.755 151 E HN 0.585 nan 8.360 nan 0.000 0.453 152 K N -0.079 120.375 120.400 0.090 0.000 2.057 152 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 152 K C 2.213 178.873 176.600 0.099 0.000 1.049 152 K CA 1.781 58.137 56.287 0.115 0.000 0.931 152 K CB -0.103 32.517 32.500 0.199 0.000 0.714 152 K HN 0.249 nan 8.250 nan 0.000 0.440 153 M N 0.073 119.720 119.600 0.078 0.000 2.156 153 M HA -0.091 4.388 4.480 -0.002 0.000 0.264 153 M C 2.437 178.807 176.300 0.117 0.000 1.067 153 M CA 1.344 56.612 55.300 -0.054 0.000 1.131 153 M CB -0.281 32.339 32.600 0.034 0.000 1.368 153 M HN 0.191 nan 8.290 nan 0.000 0.416 154 A N 0.649 123.573 122.820 0.173 0.000 1.908 154 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 154 A C 2.121 179.923 177.584 0.363 0.000 1.181 154 A CA 1.494 53.691 52.037 0.268 0.000 0.627 154 A CB -0.947 18.220 19.000 0.279 0.000 0.818 154 A HN 0.438 nan 8.150 nan 0.000 0.445 155 L N -0.930 120.400 121.223 0.178 0.000 2.056 155 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 155 L C 3.130 180.037 176.870 0.062 0.000 1.078 155 L CA 1.006 55.829 54.840 -0.027 0.000 0.749 155 L CB -0.505 41.374 42.059 -0.299 0.000 0.901 155 L HN 0.445 nan 8.230 nan 0.000 0.433 156 A N -0.743 122.058 122.820 -0.032 0.000 1.865 156 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 156 A C 2.153 179.639 177.584 -0.163 0.000 1.191 156 A CA 1.700 53.640 52.037 -0.161 0.000 0.623 156 A CB -0.912 17.758 19.000 -0.550 0.000 0.826 156 A HN 0.452 nan 8.150 nan 0.000 0.444 157 H N -2.981 116.069 119.070 -0.033 0.000 2.387 157 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 157 H C 1.989 177.373 175.328 0.093 0.000 1.090 157 H CA 1.943 57.999 56.048 0.013 0.000 1.332 157 H CB -0.361 29.410 29.762 0.014 0.000 1.386 157 H HN 0.677 nan 8.280 nan 0.000 0.516 158 Y N 0.957 121.350 120.300 0.155 0.000 2.274 158 Y HA -0.151 4.398 4.550 -0.002 0.000 0.290 158 Y C 1.940 177.883 175.900 0.070 0.000 1.145 158 Y CA 0.810 59.000 58.100 0.149 0.000 1.203 158 Y CB -0.041 38.596 38.460 0.295 0.000 0.984 158 Y HN 0.037 nan 8.280 nan 0.000 0.533 159 L N 0.083 121.335 121.223 0.047 0.000 2.567 159 L HA 0.045 4.383 4.340 -0.002 0.000 0.225 159 L C 0.154 176.985 176.870 -0.065 0.000 1.119 159 L CA 0.497 55.308 54.840 -0.048 0.000 0.871 159 L CB -1.458 40.594 42.059 -0.012 0.000 1.036 159 L HN 0.110 nan 8.230 nan 0.000 0.459 160 D N 0.707 121.074 120.400 -0.055 0.000 2.586 160 D HA 0.215 4.854 4.640 -0.002 0.000 0.234 160 D C 1.503 177.773 176.300 -0.050 0.000 1.132 160 D CA 1.438 55.405 54.000 -0.055 0.000 0.860 160 D CB 0.663 41.438 40.800 -0.042 0.000 1.159 160 D HN 0.391 nan 8.370 nan 0.000 0.490 161 G N 4.117 112.893 108.800 -0.040 0.000 2.205 161 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.261 161 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.261 161 G C 1.331 176.199 174.900 -0.053 0.000 0.980 161 G CA 0.654 45.732 45.100 -0.037 0.000 0.632 161 G HN 0.584 nan 8.290 nan 0.000 0.533 162 R N -0.028 120.432 120.500 -0.066 0.000 2.164 162 R HA 0.545 4.884 4.340 -0.002 0.000 0.198 162 R C 1.387 177.647 176.300 -0.067 0.000 1.028 162 R CA 0.777 56.832 56.100 -0.075 0.000 1.083 162 R CB 0.345 30.584 30.300 -0.102 0.000 1.026 162 R HN 0.538 nan 8.270 nan 0.000 0.514 163 A N 0.175 122.960 122.820 -0.059 0.000 2.303 163 A HA 0.377 4.696 4.320 -0.002 0.000 0.317 163 A C 0.658 178.204 177.584 -0.064 0.000 1.149 163 A CA -0.427 51.578 52.037 -0.053 0.000 0.822 163 A CB 1.417 20.397 19.000 -0.034 0.000 1.131 163 A HN 0.105 nan 8.150 nan 0.000 0.493 164 S N 0.197 115.825 115.700 -0.119 0.000 2.395 164 S HA 0.340 4.808 4.470 -0.002 0.000 0.225 164 S C 0.799 175.366 174.600 -0.055 0.000 1.027 164 S CA 1.158 59.221 58.200 -0.228 0.000 0.965 164 S CB -0.063 62.683 63.200 -0.757 0.000 0.812 164 S HN 1.409 nan 8.310 nan 0.000 0.482 165 A N 0.359 123.204 122.820 0.041 0.000 2.589 165 A HA 0.665 4.984 4.320 -0.002 0.000 0.296 165 A C -1.535 176.110 177.584 0.102 0.000 1.062 165 A CA -0.498 51.631 52.037 0.154 0.000 0.686 165 A CB 1.397 20.599 19.000 0.337 0.000 1.282 165 A HN 0.041 nan 8.150 nan 0.000 0.404 166 V N 2.595 122.573 119.914 0.107 0.000 2.443 166 V HA 0.483 4.602 4.120 -0.002 0.000 0.293 166 V C -0.696 175.423 176.094 0.041 0.000 1.021 166 V CA -0.174 62.182 62.300 0.092 0.000 0.848 166 V CB 1.150 33.071 31.823 0.164 0.000 0.998 166 V HN 0.724 nan 8.190 nan 0.000 0.424 167 L N 4.246 125.414 121.223 -0.092 0.000 2.341 167 L HA 0.827 5.166 4.340 -0.002 0.000 0.278 167 L C 0.718 177.489 176.870 -0.165 0.000 1.005 167 L CA -0.454 54.255 54.840 -0.218 0.000 0.818 167 L CB 1.996 43.808 42.059 -0.412 0.000 1.259 167 L HN 0.706 nan 8.230 nan 0.000 0.418 168 G N 0.735 109.455 108.800 -0.133 0.000 2.437 168 G HA2 0.725 4.683 3.960 -0.002 0.000 0.319 168 G HA3 0.725 4.683 3.960 -0.002 0.000 0.319 168 G C -0.373 174.545 174.900 0.030 0.000 1.158 168 G CA -0.102 44.984 45.100 -0.023 0.000 0.899 168 G HN 0.615 nan 8.290 nan 0.000 0.502 169 T N -3.243 111.379 114.554 0.114 0.000 2.647 169 T HA 0.527 4.876 4.350 -0.002 0.000 0.295 169 T C 0.211 174.971 174.700 0.100 0.000 1.126 169 T CA 0.256 62.479 62.100 0.205 0.000 1.040 169 T CB 1.710 70.841 68.868 0.438 0.000 1.472 169 T HN 1.563 nan 8.240 nan 0.000 0.500 170 H N -2.175 116.855 119.070 -0.067 0.000 4.486 170 H HA -0.180 4.375 4.556 -0.002 0.000 0.105 170 H C 1.119 176.174 175.328 -0.455 0.000 0.617 170 H CA 2.181 57.978 56.048 -0.417 0.000 1.163 170 H CB -1.582 27.644 29.762 -0.894 0.000 0.506 170 H HN 0.662 nan 8.280 nan 0.000 0.695 171 T N -0.480 113.902 114.554 -0.288 0.000 3.043 171 T HA 0.018 4.367 4.350 -0.002 0.000 0.263 171 T C 0.546 175.114 174.700 -0.219 0.000 1.094 171 T CA 1.099 63.027 62.100 -0.286 0.000 1.127 171 T CB -0.251 68.571 68.868 -0.078 0.000 0.905 171 T HN 0.770 nan 8.240 nan 0.000 0.490 172 H N -1.667 117.360 119.070 -0.073 0.000 3.211 172 H HA -0.115 4.440 4.556 -0.002 0.000 0.240 172 H C -0.665 174.638 175.328 -0.042 0.000 1.148 172 H CA -0.032 55.969 56.048 -0.079 0.000 1.160 172 H CB -1.634 28.033 29.762 -0.158 0.000 1.232 172 H HN 0.172 nan 8.280 nan 0.000 0.321 173 V N 1.701 121.669 119.914 0.092 0.000 2.524 173 V HA 0.271 4.390 4.120 -0.002 0.000 0.297 173 V C -2.013 174.083 176.094 0.004 0.000 1.035 173 V CA -1.486 60.863 62.300 0.082 0.000 0.867 173 V CB 2.195 34.054 31.823 0.061 0.000 1.004 173 V HN -0.024 nan 8.190 nan 0.000 0.426 174 P HA 0.141 nan 4.420 nan 0.000 0.268 174 P C -0.214 177.057 177.300 -0.048 0.000 1.204 174 P CA 0.274 63.303 63.100 -0.119 0.000 0.768 174 P CB 0.698 32.221 31.700 -0.294 0.000 0.842 175 T N 0.445 114.981 114.554 -0.031 0.000 2.859 175 T HA 0.363 4.712 4.350 -0.002 0.000 0.281 175 T C 0.337 175.032 174.700 -0.008 0.000 1.005 175 T CA -0.965 61.126 62.100 -0.015 0.000 1.025 175 T CB 1.108 69.965 68.868 -0.018 0.000 0.977 175 T HN 0.347 nan 8.240 nan 0.000 0.458 176 L N 3.583 124.810 121.223 0.007 0.000 2.536 176 L HA 0.305 4.644 4.340 -0.002 0.000 0.242 176 L C -0.130 176.754 176.870 0.023 0.000 1.280 176 L CA -0.107 54.742 54.840 0.017 0.000 1.221 176 L CB -0.374 41.698 42.059 0.021 0.000 1.449 176 L HN 0.928 nan 8.230 nan 0.000 0.405 177 D N 0.830 121.237 120.400 0.012 0.000 2.672 177 D HA 0.085 4.724 4.640 -0.002 0.000 0.287 177 D C 0.296 176.610 176.300 0.023 0.000 1.559 177 D CA -0.273 53.748 54.000 0.035 0.000 0.796 177 D CB 0.200 41.039 40.800 0.064 0.000 1.181 177 D HN 0.199 nan 8.370 nan 0.000 0.458 178 A N 0.226 123.046 122.820 -0.000 0.000 2.540 178 A HA 0.486 4.805 4.320 -0.002 0.000 0.239 178 A C 0.526 178.142 177.584 0.053 0.000 1.061 178 A CA 0.870 52.906 52.037 -0.001 0.000 0.758 178 A CB 0.269 19.276 19.000 0.013 0.000 0.991 178 A HN 0.388 nan 8.150 nan 0.000 0.502 179 T N 0.866 115.470 114.554 0.085 0.000 2.677 179 T HA 0.502 4.851 4.350 -0.002 0.000 0.305 179 T C -1.168 173.602 174.700 0.116 0.000 1.569 179 T CA -0.711 61.453 62.100 0.106 0.000 0.984 179 T CB 0.810 69.754 68.868 0.127 0.000 1.629 179 T HN 0.979 nan 8.240 nan 0.000 0.494 180 R N 2.190 122.746 120.500 0.093 0.000 2.387 180 R HA 0.696 5.035 4.340 -0.002 0.000 0.314 180 R C -0.524 175.811 176.300 0.058 0.000 0.958 180 R CA -0.716 55.432 56.100 0.079 0.000 0.846 180 R CB 0.710 31.051 30.300 0.069 0.000 1.147 180 R HN 0.614 nan 8.270 nan 0.000 0.447 181 L N 5.979 127.219 121.223 0.029 0.000 2.456 181 L HA 0.294 4.633 4.340 -0.002 0.000 0.257 181 L C -1.390 175.492 176.870 0.019 0.000 1.162 181 L CA -2.166 52.667 54.840 -0.012 0.000 0.808 181 L CB 0.846 42.833 42.059 -0.121 0.000 1.136 181 L HN 0.536 nan 8.230 nan 0.000 0.466 182 P HA -0.216 nan 4.420 nan 0.000 0.219 182 P C 0.443 177.761 177.300 0.030 0.000 1.153 182 P CA 1.649 64.775 63.100 0.044 0.000 0.865 182 P CB 0.124 31.862 31.700 0.063 0.000 0.788 183 K N -2.007 118.405 120.400 0.019 0.000 2.493 183 K HA 0.315 4.634 4.320 -0.002 0.000 0.207 183 K C 1.077 177.684 176.600 0.011 0.000 1.033 183 K CA 0.597 56.891 56.287 0.011 0.000 1.161 183 K CB -0.015 32.485 32.500 0.000 0.000 0.873 183 K HN 0.167 nan 8.250 nan 0.000 0.491 184 G N 0.966 109.778 108.800 0.021 0.000 2.241 184 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 184 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 184 G C 0.390 175.314 174.900 0.039 0.000 0.998 184 G CA 0.087 45.207 45.100 0.033 0.000 0.621 184 G HN 0.316 nan 8.290 nan 0.000 0.519 185 T N 2.920 117.485 114.554 0.018 0.000 2.867 185 T HA 0.457 4.806 4.350 -0.002 0.000 0.297 185 T C 0.965 175.705 174.700 0.066 0.000 0.989 185 T CA 0.092 62.208 62.100 0.026 0.000 1.159 185 T CB 0.764 69.626 68.868 -0.010 0.000 0.928 185 T HN 0.369 nan 8.240 nan 0.000 0.538 186 L N 3.777 125.068 121.223 0.112 0.000 2.417 186 L HA 0.490 4.829 4.340 -0.002 0.000 0.268 186 L C -0.287 176.693 176.870 0.184 0.000 1.158 186 L CA -0.573 54.352 54.840 0.143 0.000 0.819 186 L CB 0.333 42.492 42.059 0.167 0.000 1.112 186 L HN 0.685 nan 8.230 nan 0.000 0.458 187 Y N 2.183 122.490 120.300 0.012 0.000 2.552 187 Y HA 0.417 4.966 4.550 -0.002 0.000 0.337 187 Y C -1.124 174.780 175.900 0.006 0.000 1.094 187 Y CA -0.726 57.369 58.100 -0.008 0.000 1.028 187 Y CB 1.789 40.221 38.460 -0.045 0.000 1.321 187 Y HN 0.586 nan 8.280 nan 0.000 0.456 188 Q N 3.363 122.525 119.800 -1.065 0.000 2.281 188 Q HA 0.263 4.602 4.340 -0.002 0.000 0.263 188 Q C -0.759 174.643 176.000 -0.997 0.000 0.989 188 Q CA -0.293 55.007 55.803 -0.839 0.000 0.852 188 Q CB 2.389 30.932 28.738 -0.325 0.000 1.337 188 Q HN 0.947 nan 8.270 nan 0.000 0.418 189 T N 1.970 116.106 114.554 -0.696 0.000 2.684 189 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 189 T C -0.046 174.576 174.700 -0.131 0.000 1.036 189 T CA 1.500 63.448 62.100 -0.254 0.000 1.148 189 T CB -0.025 68.840 68.868 -0.004 0.000 0.863 189 T HN 0.517 nan 8.240 nan 0.000 0.436 190 D N -0.508 119.825 120.400 -0.112 0.000 2.891 190 D HA 0.216 4.855 4.640 -0.002 0.000 0.224 190 D C 0.593 176.881 176.300 -0.019 0.000 1.321 190 D CA -0.246 53.732 54.000 -0.038 0.000 0.929 190 D CB 2.262 43.062 40.800 0.001 0.000 1.551 190 D HN -0.140 nan 8.370 nan 0.000 0.574 191 V N 2.513 122.443 119.914 0.026 0.000 2.568 191 V HA 0.052 4.171 4.120 -0.002 0.000 0.253 191 V C 1.335 177.476 176.094 0.078 0.000 1.072 191 V CA 1.856 64.208 62.300 0.087 0.000 1.084 191 V CB -1.061 30.890 31.823 0.214 0.000 0.676 191 V HN 0.904 nan 8.190 nan 0.000 0.469 192 G N -0.026 108.816 108.800 0.069 0.000 2.663 192 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.686 192 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.686 192 G C -0.621 174.368 174.900 0.149 0.000 1.288 192 G CA -0.172 44.942 45.100 0.022 0.000 0.836 192 G HN 0.661 nan 8.290 nan 0.000 0.584 193 M N -0.398 119.331 119.600 0.214 0.000 2.478 193 M HA 0.832 5.311 4.480 -0.002 0.000 0.327 193 M C -0.099 176.386 176.300 0.307 0.000 1.187 193 M CA -0.476 54.924 55.300 0.166 0.000 1.022 193 M CB 2.104 34.657 32.600 -0.079 0.000 1.629 193 M HN 0.491 nan 8.290 nan 0.000 0.461 194 T N 2.820 117.442 114.554 0.114 0.000 2.801 194 T HA 0.748 5.097 4.350 -0.002 0.000 0.306 194 T C -0.161 174.587 174.700 0.081 0.000 1.020 194 T CA -0.153 62.003 62.100 0.094 0.000 0.948 194 T CB 0.542 69.321 68.868 -0.148 0.000 0.962 194 T HN 0.995 nan 8.240 nan 0.000 0.465 195 G N 1.376 110.285 108.800 0.182 0.000 2.320 195 G HA2 0.393 4.351 3.960 -0.002 0.000 0.296 195 G HA3 0.393 4.351 3.960 -0.002 0.000 0.296 195 G C -0.690 174.325 174.900 0.192 0.000 1.306 195 G CA -0.766 44.402 45.100 0.113 0.000 0.836 195 G HN 0.471 nan 8.290 nan 0.000 0.517 196 T N -0.273 114.353 114.554 0.120 0.000 2.853 196 T HA 0.278 4.627 4.350 -0.002 0.000 0.298 196 T C 0.491 175.282 174.700 0.152 0.000 0.978 196 T CA 0.261 62.455 62.100 0.157 0.000 1.152 196 T CB 0.026 68.951 68.868 0.094 0.000 0.914 196 T HN 0.366 nan 8.240 nan 0.000 0.539 197 Y N 3.195 123.542 120.300 0.079 0.000 2.490 197 Y HA 0.145 4.693 4.550 -0.002 0.000 0.281 197 Y C 1.573 177.538 175.900 0.108 0.000 1.174 197 Y CA 0.156 58.302 58.100 0.077 0.000 1.295 197 Y CB -0.214 38.295 38.460 0.082 0.000 1.062 197 Y HN 0.784 nan 8.280 nan 0.000 0.522 198 H N 1.002 120.129 119.070 0.094 0.000 2.855 198 H HA 0.393 4.948 4.556 -0.002 0.000 0.238 198 H C -0.299 175.028 175.328 -0.002 0.000 1.847 198 H CA 0.045 56.119 56.048 0.043 0.000 1.368 198 H CB -0.358 29.424 29.762 0.034 0.000 1.758 198 H HN 0.254 nan 8.280 nan 0.000 0.546 199 S N 2.461 118.225 115.700 0.106 0.000 2.663 199 S HA 0.232 4.701 4.470 -0.002 0.000 0.264 199 S C -1.133 173.417 174.600 -0.084 0.000 1.112 199 S CA -1.077 57.105 58.200 -0.030 0.000 0.823 199 S CB 0.954 64.100 63.200 -0.091 0.000 1.111 199 S HN 0.277 nan 8.310 nan 0.000 0.476 200 I N 2.847 123.316 120.570 -0.168 0.000 2.307 200 I HA 0.368 4.537 4.170 -0.002 0.000 0.287 200 I C 0.673 176.527 176.117 -0.438 0.000 1.054 200 I CA -0.826 60.306 61.300 -0.281 0.000 1.218 200 I CB 0.718 38.530 38.000 -0.313 0.000 1.398 200 I HN 0.868 nan 8.210 nan 0.000 0.475 201 I N 3.429 123.817 120.570 -0.303 0.000 6.572 201 I HA -0.336 3.833 4.170 -0.002 0.000 0.126 201 I C 0.707 176.671 176.117 -0.255 0.000 1.771 201 I CA 0.748 61.907 61.300 -0.236 0.000 2.241 201 I CB -2.016 35.973 38.000 -0.017 0.000 3.401 201 I HN 0.939 nan 8.210 nan 0.000 0.227 202 G N 0.038 108.687 108.800 -0.251 0.000 2.241 202 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.244 202 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.244 202 G C 0.551 175.454 174.900 0.006 0.000 0.998 202 G CA -0.063 44.963 45.100 -0.124 0.000 0.621 202 G HN 1.829 nan 8.290 nan 0.000 0.519 203 G N -0.192 108.579 108.800 -0.048 0.000 2.437 203 G HA2 0.575 4.534 3.960 -0.002 0.000 0.319 203 G HA3 0.575 4.534 3.960 -0.002 0.000 0.319 203 G C -0.202 174.656 174.900 -0.072 0.000 1.158 203 G CA 0.251 45.296 45.100 -0.092 0.000 0.899 203 G HN 0.537 nan 8.290 nan 0.000 0.502 204 E N 0.376 120.510 120.200 -0.110 0.000 2.480 204 E HA 0.029 4.378 4.350 -0.002 0.000 0.258 204 E C 1.415 178.036 176.600 0.035 0.000 0.984 204 E CA -0.342 56.015 56.400 -0.071 0.000 0.930 204 E CB 0.814 30.451 29.700 -0.105 0.000 0.936 204 E HN 0.127 nan 8.360 nan 0.000 0.466 205 V N 4.316 124.230 119.914 -0.001 0.000 2.252 205 V HA -0.297 3.822 4.120 -0.002 0.000 0.249 205 V C 2.091 178.240 176.094 0.092 0.000 1.056 205 V CA 2.319 64.651 62.300 0.054 0.000 1.022 205 V CB -0.698 31.145 31.823 0.033 0.000 0.641 205 V HN 0.753 nan 8.190 nan 0.000 0.445 206 E N 0.201 120.426 120.200 0.041 0.000 2.085 206 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 206 E C 2.292 178.919 176.600 0.045 0.000 0.994 206 E CA 2.043 58.466 56.400 0.038 0.000 0.801 206 E CB -0.585 29.118 29.700 0.004 0.000 0.743 206 E HN 0.631 nan 8.360 nan 0.000 0.453 207 T N -0.292 114.275 114.554 0.021 0.000 2.652 207 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 207 T C 1.550 176.233 174.700 -0.028 0.000 1.039 207 T CA 1.545 63.621 62.100 -0.040 0.000 1.153 207 T CB -0.550 68.246 68.868 -0.121 0.000 0.863 207 T HN 0.153 nan 8.240 nan 0.000 0.428 208 F N 0.348 120.299 119.950 0.001 0.000 2.234 208 F HA 0.033 4.559 4.527 -0.002 0.000 0.299 208 F C 2.016 177.937 175.800 0.203 0.000 1.087 208 F CA 0.381 58.436 58.000 0.093 0.000 1.340 208 F CB -0.278 38.807 39.000 0.142 0.000 1.031 208 F HN 0.065 nan 8.300 nan 0.000 0.500 209 L N -0.178 121.231 121.223 0.311 0.000 2.093 209 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 209 L C 2.437 179.416 176.870 0.180 0.000 1.085 209 L CA 1.660 56.651 54.840 0.251 0.000 0.755 209 L CB -1.154 40.992 42.059 0.146 0.000 0.904 209 L HN 0.065 nan 8.230 nan 0.000 0.435 210 A N -0.643 122.233 122.820 0.095 0.000 1.902 210 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 210 A C 2.399 179.988 177.584 0.008 0.000 1.181 210 A CA 1.552 53.611 52.037 0.036 0.000 0.623 210 A CB -0.438 18.558 19.000 -0.007 0.000 0.818 210 A HN 0.426 nan 8.150 nan 0.000 0.443 211 R N -1.633 118.837 120.500 -0.049 0.000 2.073 211 R HA -0.108 4.231 4.340 -0.002 0.000 0.234 211 R C 1.880 178.099 176.300 -0.135 0.000 1.134 211 R CA 1.752 57.754 56.100 -0.163 0.000 0.952 211 R CB -0.548 29.541 30.300 -0.352 0.000 0.850 211 R HN 0.568 nan 8.270 nan 0.000 0.433 212 F N 0.682 120.647 119.950 0.025 0.000 2.293 212 F HA -0.104 4.422 4.527 -0.002 0.000 0.300 212 F C 2.097 177.911 175.800 0.023 0.000 1.086 212 F CA 0.932 58.954 58.000 0.037 0.000 1.375 212 F CB 0.032 39.069 39.000 0.062 0.000 1.045 212 F HN -0.043 nan 8.300 nan 0.000 0.516 213 L N -1.013 120.320 121.223 0.184 0.000 2.202 213 L HA -0.062 4.277 4.340 -0.002 0.000 0.205 213 L C 2.520 179.427 176.870 0.061 0.000 1.083 213 L CA 1.464 56.370 54.840 0.110 0.000 0.790 213 L CB -0.807 41.303 42.059 0.086 0.000 0.942 213 L HN 0.184 nan 8.230 nan 0.000 0.452 214 T N -3.943 110.632 114.554 0.035 0.000 2.976 214 T HA 0.126 4.475 4.350 -0.002 0.000 0.257 214 T C 1.570 176.269 174.700 -0.001 0.000 1.051 214 T CA 0.693 62.800 62.100 0.011 0.000 1.141 214 T CB 0.188 69.053 68.868 -0.005 0.000 0.881 214 T HN 0.379 nan 8.240 nan 0.000 0.461 215 G N 1.549 110.338 108.800 -0.019 0.000 2.143 215 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.248 215 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.248 215 G C 0.047 174.921 174.900 -0.044 0.000 0.991 215 G CA 0.072 45.151 45.100 -0.034 0.000 0.689 215 G HN 0.750 nan 8.290 nan 0.000 0.522 216 R N 0.552 121.022 120.500 -0.050 0.000 2.740 216 R HA 0.582 4.921 4.340 -0.002 0.000 0.282 216 R C -2.276 173.982 176.300 -0.069 0.000 0.969 216 R CA -1.903 54.169 56.100 -0.047 0.000 0.918 216 R CB 1.922 32.203 30.300 -0.031 0.000 1.175 216 R HN 0.103 nan 8.270 nan 0.000 0.464 217 P HA -0.067 nan 4.420 nan 0.000 0.266 217 P C -1.224 176.029 177.300 -0.078 0.000 1.195 217 P CA 0.188 63.244 63.100 -0.075 0.000 0.768 217 P CB 0.809 32.480 31.700 -0.049 0.000 0.838 218 Q N 2.174 121.910 119.800 -0.107 0.000 2.269 218 Q HA 0.373 4.712 4.340 -0.002 0.000 0.263 218 Q C -2.534 173.401 176.000 -0.107 0.000 0.983 218 Q CA -1.967 53.771 55.803 -0.108 0.000 0.777 218 Q CB 1.412 30.063 28.738 -0.144 0.000 1.273 218 Q HN 0.362 nan 8.270 nan 0.000 0.440 219 P HA -0.025 nan 4.420 nan 0.000 0.265 219 P C -0.421 176.868 177.300 -0.018 0.000 1.187 219 P CA -0.007 63.087 63.100 -0.010 0.000 0.766 219 P CB 0.261 31.962 31.700 0.003 0.000 0.820 220 F N 4.206 124.119 119.950 -0.063 0.000 2.518 220 F HA 0.207 4.733 4.527 -0.002 0.000 0.359 220 F C 0.651 176.455 175.800 0.006 0.000 1.118 220 F CA 0.346 58.323 58.000 -0.037 0.000 1.287 220 F CB 0.482 39.491 39.000 0.016 0.000 1.132 220 F HN 0.212 nan 8.300 nan 0.000 0.587 221 R N 4.524 124.517 120.500 -0.845 0.000 2.510 221 R HA 0.532 4.871 4.340 -0.002 0.000 0.294 221 R C -1.069 174.847 176.300 -0.640 0.000 1.056 221 R CA -0.946 54.878 56.100 -0.459 0.000 0.918 221 R CB 1.578 31.731 30.300 -0.245 0.000 1.187 221 R HN 0.756 nan 8.270 nan 0.000 0.437 222 A N 2.350 125.030 122.820 -0.234 0.000 2.450 222 A HA 0.559 4.878 4.320 -0.002 0.000 0.255 222 A C 0.444 177.980 177.584 -0.079 0.000 1.096 222 A CA -0.163 51.844 52.037 -0.049 0.000 0.778 222 A CB 0.363 19.466 19.000 0.172 0.000 1.031 222 A HN 0.801 nan 8.150 nan 0.000 0.494 223 A N 2.814 125.586 122.820 -0.080 0.000 2.366 223 A HA 0.544 4.863 4.320 -0.002 0.000 0.249 223 A C 0.197 177.753 177.584 -0.047 0.000 1.084 223 A CA -0.183 51.803 52.037 -0.085 0.000 0.794 223 A CB 0.200 19.141 19.000 -0.099 0.000 1.034 223 A HN 0.834 nan 8.150 nan 0.000 0.491 224 Q N -0.371 119.395 119.800 -0.056 0.000 2.387 224 Q HA 0.749 5.088 4.340 -0.002 0.000 0.273 224 Q C 0.042 176.030 176.000 -0.021 0.000 1.089 224 Q CA 0.092 55.880 55.803 -0.024 0.000 0.824 224 Q CB 1.973 30.698 28.738 -0.021 0.000 1.367 224 Q HN 1.668 nan 8.270 nan 0.000 0.443 225 G N 0.712 109.521 108.800 0.015 0.000 2.369 225 G HA2 0.021 3.980 3.960 -0.002 0.000 0.293 225 G HA3 0.021 3.980 3.960 -0.002 0.000 0.293 225 G C -1.402 173.532 174.900 0.057 0.000 1.301 225 G CA -1.024 44.099 45.100 0.038 0.000 0.913 225 G HN 0.226 nan 8.290 nan 0.000 0.540 226 K N 0.447 120.883 120.400 0.059 0.000 2.451 226 K HA 0.580 4.899 4.320 -0.002 0.000 0.280 226 K C 0.727 177.371 176.600 0.074 0.000 1.020 226 K CA 0.548 56.859 56.287 0.040 0.000 1.008 226 K CB 1.001 33.499 32.500 -0.003 0.000 0.917 226 K HN 1.030 nan 8.250 nan 0.000 0.478 227 A N 4.071 126.942 122.820 0.086 0.000 2.269 227 A HA 0.593 4.912 4.320 -0.002 0.000 0.319 227 A C -0.281 177.385 177.584 0.137 0.000 1.110 227 A CA -0.567 51.562 52.037 0.153 0.000 0.847 227 A CB 0.727 19.843 19.000 0.194 0.000 1.161 227 A HN 0.674 nan 8.150 nan 0.000 0.497 228 R N 0.002 120.629 120.500 0.211 0.000 2.439 228 R HA 0.354 4.693 4.340 -0.002 0.000 0.310 228 R C -1.696 174.733 176.300 0.216 0.000 0.955 228 R CA -0.326 55.830 56.100 0.093 0.000 0.853 228 R CB 1.584 31.811 30.300 -0.122 0.000 1.171 228 R HN 0.625 nan 8.270 nan 0.000 0.449 229 F N 4.588 124.619 119.950 0.135 0.000 2.375 229 F HA 0.281 4.807 4.527 -0.002 0.000 0.362 229 F C -0.504 175.340 175.800 0.074 0.000 1.129 229 F CA -0.333 57.796 58.000 0.215 0.000 1.154 229 F CB 0.267 39.532 39.000 0.441 0.000 1.205 229 F HN 0.409 nan 8.300 nan 0.000 0.513 230 H N 5.098 124.211 119.070 0.071 0.000 2.459 230 H HA 0.803 5.358 4.556 -0.002 0.000 0.332 230 H C -0.495 174.813 175.328 -0.034 0.000 1.094 230 H CA -0.284 55.840 56.048 0.127 0.000 1.224 230 H CB 1.614 31.451 29.762 0.125 0.000 1.449 230 H HN 0.808 nan 8.280 nan 0.000 0.484 231 A N 2.085 125.079 122.820 0.290 0.000 2.515 231 A HA 0.685 5.004 4.320 -0.002 0.000 0.299 231 A C -0.999 176.732 177.584 0.246 0.000 1.179 231 A CA -0.635 51.500 52.037 0.164 0.000 0.656 231 A CB 1.652 20.668 19.000 0.026 0.000 1.306 231 A HN 0.532 nan 8.150 nan 0.000 0.459 232 T N 1.441 116.103 114.554 0.180 0.000 2.991 232 T HA 0.447 4.796 4.350 -0.002 0.000 0.303 232 T C -1.204 173.551 174.700 0.091 0.000 1.015 232 T CA -0.393 61.802 62.100 0.158 0.000 1.007 232 T CB 1.310 70.249 68.868 0.118 0.000 1.034 232 T HN 0.583 nan 8.240 nan 0.000 0.446 233 E N 2.631 122.895 120.200 0.107 0.000 2.259 233 E HA 0.532 4.881 4.350 -0.002 0.000 0.281 233 E C -0.668 175.935 176.600 0.004 0.000 1.027 233 E CA -0.530 55.918 56.400 0.080 0.000 0.838 233 E CB 1.266 31.093 29.700 0.212 0.000 1.066 233 E HN 0.393 nan 8.360 nan 0.000 0.401 234 L N 2.548 123.706 121.223 -0.108 0.000 2.365 234 L HA 0.541 4.880 4.340 -0.002 0.000 0.273 234 L C -0.864 175.714 176.870 -0.487 0.000 1.000 234 L CA -1.158 53.492 54.840 -0.316 0.000 0.819 234 L CB 1.967 43.733 42.059 -0.490 0.000 1.284 234 L HN 0.274 nan 8.230 nan 0.000 0.418 235 V N 2.705 122.341 119.914 -0.463 0.000 2.483 235 V HA 0.465 4.583 4.120 -0.002 0.000 0.297 235 V C -0.999 174.917 176.094 -0.296 0.000 1.027 235 V CA -0.418 61.665 62.300 -0.361 0.000 0.855 235 V CB 1.582 33.331 31.823 -0.124 0.000 0.995 235 V HN 0.352 nan 8.190 nan 0.000 0.424 236 F N 3.299 123.084 119.950 -0.275 0.000 2.427 236 F HA 0.721 5.247 4.527 -0.002 0.000 0.348 236 F C 0.411 176.003 175.800 -0.347 0.000 1.125 236 F CA -1.122 56.550 58.000 -0.545 0.000 0.989 236 F CB 1.548 39.664 39.000 -1.472 0.000 1.165 236 F HN 0.403 nan 8.300 nan 0.000 0.442 237 E N 0.260 120.537 120.200 0.129 0.000 2.392 237 E HA 0.461 4.810 4.350 -0.002 0.000 0.269 237 E C 0.712 177.470 176.600 0.262 0.000 0.924 237 E CA -0.680 55.837 56.400 0.196 0.000 0.784 237 E CB 1.923 31.690 29.700 0.112 0.000 1.292 237 E HN 0.620 nan 8.360 nan 0.000 0.447 238 G N 0.562 109.491 108.800 0.216 0.000 2.352 238 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.295 238 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.295 238 G C 0.925 175.922 174.900 0.162 0.000 0.991 238 G CA 1.386 46.580 45.100 0.157 0.000 0.796 238 G HN 1.242 nan 8.290 nan 0.000 0.511 239 G N -2.299 106.665 108.800 0.273 0.000 2.137 239 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.237 239 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.237 239 G C 0.186 175.227 174.900 0.235 0.000 1.002 239 G CA 0.832 46.009 45.100 0.128 0.000 0.702 239 G HN 1.047 nan 8.290 nan 0.000 0.515 240 R N -0.602 120.113 120.500 0.358 0.000 2.668 240 R HA 0.478 4.817 4.340 -0.002 0.000 0.272 240 R C -2.941 173.486 176.300 0.211 0.000 1.019 240 R CA -2.062 54.165 56.100 0.212 0.000 0.894 240 R CB 1.857 32.233 30.300 0.126 0.000 1.228 240 R HN 0.096 nan 8.270 nan 0.000 0.460 241 P HA 0.071 nan 4.420 nan 0.000 0.270 241 P C 0.322 177.744 177.300 0.204 0.000 1.242 241 P CA -0.026 63.237 63.100 0.271 0.000 0.768 241 P CB 0.938 32.759 31.700 0.202 0.000 0.820 242 V N 3.389 123.419 119.914 0.193 0.000 2.403 242 V HA 0.227 4.346 4.120 -0.002 0.000 0.239 242 V C 1.157 177.298 176.094 0.079 0.000 1.041 242 V CA 1.691 64.055 62.300 0.108 0.000 1.051 242 V CB -0.604 31.265 31.823 0.075 0.000 0.704 242 V HN 0.685 nan 8.190 nan 0.000 0.472 243 A N -0.273 122.577 122.820 0.051 0.000 2.475 243 A HA 0.818 5.137 4.320 -0.002 0.000 0.301 243 A C -1.314 176.283 177.584 0.021 0.000 1.059 243 A CA -0.379 51.679 52.037 0.035 0.000 0.710 243 A CB 1.982 20.995 19.000 0.021 0.000 1.288 243 A HN 0.293 nan 8.150 nan 0.000 0.408 244 I N 1.020 121.614 120.570 0.041 0.000 2.512 244 I HA 0.624 4.793 4.170 -0.002 0.000 0.287 244 I C -1.190 174.959 176.117 0.053 0.000 1.069 244 I CA 0.002 61.327 61.300 0.041 0.000 1.056 244 I CB 1.846 39.879 38.000 0.054 0.000 1.229 244 I HN 0.483 nan 8.210 nan 0.000 0.429 245 S N 7.601 123.343 115.700 0.070 0.000 2.677 245 S HA 0.493 4.962 4.470 -0.002 0.000 0.283 245 S C -2.632 172.050 174.600 0.138 0.000 1.159 245 S CA -0.879 57.377 58.200 0.094 0.000 1.001 245 S CB 1.929 65.189 63.200 0.100 0.000 1.032 245 S HN 0.422 nan 8.310 nan 0.000 0.487 246 P HA 0.179 nan 4.420 nan 0.000 0.270 246 P C -1.273 176.181 177.300 0.255 0.000 1.221 246 P CA -0.005 63.198 63.100 0.172 0.000 0.788 246 P CB 0.251 32.026 31.700 0.125 0.000 0.904 247 Y N 0.752 121.157 120.300 0.175 0.000 2.401 247 Y HA 0.506 5.055 4.550 -0.002 0.000 0.330 247 Y C -1.638 174.406 175.900 0.240 0.000 1.071 247 Y CA -0.652 57.565 58.100 0.196 0.000 1.049 247 Y CB 1.247 39.828 38.460 0.203 0.000 1.239 247 Y HN 0.084 nan 8.280 nan 0.000 0.437 248 V N 5.021 124.932 119.914 -0.006 0.000 2.962 248 V HA 0.469 4.588 4.120 -0.002 0.000 0.313 248 V C -1.736 174.411 176.094 0.088 0.000 1.099 248 V CA -1.001 61.326 62.300 0.045 0.000 0.971 248 V CB 2.472 34.239 31.823 -0.094 0.000 1.028 248 V HN 0.777 nan 8.190 nan 0.000 0.430 249 W N 2.839 124.136 121.300 -0.004 0.000 2.740 249 W HA 0.499 5.158 4.660 -0.002 0.000 0.316 249 W C -0.363 176.119 176.519 -0.062 0.000 1.020 249 W CA -0.248 57.078 57.345 -0.032 0.000 1.278 249 W CB 1.141 30.644 29.460 0.071 0.000 1.224 249 W HN 0.527 nan 8.180 nan 0.000 0.393 250 E N 3.399 123.308 120.200 -0.487 0.000 2.344 250 E HA -0.016 4.333 4.350 -0.002 0.000 0.270 250 E C -0.240 175.761 176.600 -0.997 0.000 1.021 250 E CA -0.005 56.081 56.400 -0.524 0.000 0.887 250 E CB 1.367 30.841 29.700 -0.377 0.000 0.997 250 E HN 0.544 nan 8.360 nan 0.000 0.429 251 E N 4.203 123.975 120.200 -0.712 0.000 2.324 251 E HA 0.105 4.454 4.350 -0.002 0.000 0.271 251 E C -1.960 174.330 176.600 -0.518 0.000 1.028 251 E CA -1.604 54.331 56.400 -0.776 0.000 0.890 251 E CB 0.523 30.078 29.700 -0.243 0.000 1.004 251 E HN 0.160 nan 8.360 nan 0.000 0.431 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 62.938 63.100 -0.269 0.000 0.800 252 P CB 0.000 31.599 31.700 -0.169 0.000 0.726