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 2ntl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYLGRILAVG RNSNGSFVAY RVSSRSFPNR TTSIQEERVA VVPVEGHERD DATA SEQUENCE VFRNPYIAYN CIRIVGDTAV VSNGSHTDTI ADKVALGMNL RDAIGLSLLA DATA SEQUENCE MDYEKDELNT PRIAAAINGS EAFIGIVTAD GLMVSRVPEE TPVYISTYEQ DATA SEQUENCE TEPAATEFKA GSPEEAAEFI LKGGEFAAFT HPVTAAAAFN DGEGWNLATR DATA SEQUENCE EM 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 0.000 176.523 176.300 0.371 0.000 1.140 1 M CA 0.000 55.467 55.300 0.278 0.000 0.988 1 M CB 0.000 32.727 32.600 0.212 0.000 1.302 2 Y N 2.299 122.701 120.300 0.169 0.000 2.417 2 Y HA 0.522 5.071 4.550 -0.002 0.000 0.336 2 Y C 0.358 176.343 175.900 0.143 0.000 0.961 2 Y CA -0.436 57.759 58.100 0.158 0.000 1.215 2 Y CB 0.626 39.123 38.460 0.061 0.000 1.120 2 Y HN 0.059 nan 8.280 nan 0.000 0.499 3 L N 5.399 126.444 121.223 -0.298 0.000 2.567 3 L HA 0.341 4.680 4.340 -0.001 0.000 0.225 3 L C 1.503 178.118 176.870 -0.424 0.000 1.119 3 L CA 0.911 55.558 54.840 -0.323 0.000 0.871 3 L CB -0.752 41.058 42.059 -0.415 0.000 1.036 3 L HN 1.022 nan 8.230 nan 0.000 0.459 4 G N -0.132 108.157 108.800 -0.853 0.000 2.528 4 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.262 4 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.262 4 G C -0.048 174.680 174.900 -0.288 0.000 1.200 4 G CA -0.289 44.498 45.100 -0.522 0.000 0.951 4 G HN 0.214 nan 8.290 nan 0.000 0.566 5 R N 0.144 120.494 120.500 -0.250 0.000 2.491 5 R HA 0.662 5.001 4.340 -0.001 0.000 0.283 5 R C 0.432 176.576 176.300 -0.260 0.000 1.072 5 R CA 0.268 56.235 56.100 -0.223 0.000 1.048 5 R CB 0.062 30.310 30.300 -0.086 0.000 0.983 5 R HN 0.533 nan 8.270 nan 0.000 0.450 6 I N 3.953 124.323 120.570 -0.332 0.000 2.689 6 I HA 0.500 4.669 4.170 -0.001 0.000 0.299 6 I C -1.051 174.955 176.117 -0.186 0.000 1.059 6 I CA -1.385 59.815 61.300 -0.166 0.000 1.055 6 I CB 1.743 39.723 38.000 -0.034 0.000 1.243 6 I HN 0.359 nan 8.210 nan 0.000 0.425 7 L N 3.073 124.327 121.223 0.052 0.000 2.434 7 L HA 1.069 5.408 4.340 -0.001 0.000 0.260 7 L C -1.046 175.933 176.870 0.182 0.000 0.983 7 L CA -0.448 54.473 54.840 0.134 0.000 0.820 7 L CB 1.899 44.104 42.059 0.242 0.000 1.361 7 L HN 0.658 nan 8.230 nan 0.000 0.410 8 A N 1.588 124.485 122.820 0.128 0.000 2.469 8 A HA 0.987 5.306 4.320 -0.001 0.000 0.299 8 A C -1.312 176.238 177.584 -0.057 0.000 1.098 8 A CA -0.433 51.681 52.037 0.127 0.000 0.737 8 A CB 2.172 21.248 19.000 0.127 0.000 1.312 8 A HN 1.734 nan 8.150 nan 0.000 0.414 9 V N -0.150 119.653 119.914 -0.185 0.000 3.147 9 V HA 0.878 4.997 4.120 -0.001 0.000 0.299 9 V C -0.064 175.657 176.094 -0.621 0.000 1.302 9 V CA 0.930 62.939 62.300 -0.485 0.000 1.015 9 V CB 1.920 33.592 31.823 -0.251 0.000 1.086 9 V HN 2.645 nan 8.190 nan 0.000 0.437 10 G N 4.955 113.181 108.800 -0.957 0.000 2.352 10 G HA2 0.351 4.310 3.960 -0.001 0.000 0.283 10 G HA3 0.351 4.310 3.960 -0.001 0.000 0.283 10 G C -1.712 172.830 174.900 -0.596 0.000 1.308 10 G CA -0.654 44.091 45.100 -0.592 0.000 0.892 10 G HN 0.897 nan 8.290 nan 0.000 0.504 11 R N 0.077 120.494 120.500 -0.139 0.000 2.795 11 R HA 0.694 5.033 4.340 -0.001 0.000 0.275 11 R C -0.515 175.920 176.300 0.224 0.000 0.981 11 R CA -0.872 55.254 56.100 0.043 0.000 0.917 11 R CB 2.108 32.400 30.300 -0.014 0.000 1.202 11 R HN 0.862 nan 8.270 nan 0.000 0.469 12 N N -1.631 117.232 118.700 0.271 0.000 3.102 12 N HA 0.113 4.852 4.740 -0.001 0.000 0.299 12 N C 0.258 175.869 175.510 0.168 0.000 1.482 12 N CA -0.826 52.366 53.050 0.237 0.000 0.785 12 N CB 0.394 39.053 38.487 0.286 0.000 1.680 12 N HN 0.383 nan 8.380 nan 0.000 0.594 13 S N -0.897 114.879 115.700 0.127 0.000 2.419 13 S HA -0.160 4.309 4.470 -0.001 0.000 0.235 13 S C 0.800 175.468 174.600 0.114 0.000 1.019 13 S CA 0.937 59.193 58.200 0.093 0.000 0.982 13 S CB -0.682 62.554 63.200 0.060 0.000 0.789 13 S HN 0.615 nan 8.310 nan 0.000 0.490 14 N N 1.599 120.410 118.700 0.186 0.000 2.392 14 N HA 0.318 5.057 4.740 -0.001 0.000 0.177 14 N C 0.967 176.712 175.510 0.392 0.000 1.066 14 N CA 0.895 54.093 53.050 0.247 0.000 0.895 14 N CB 0.685 39.290 38.487 0.198 0.000 0.988 14 N HN 0.621 nan 8.380 nan 0.000 0.457 15 G N -0.475 108.510 108.800 0.307 0.000 2.351 15 G HA2 0.137 4.096 3.960 -0.001 0.000 0.279 15 G HA3 0.137 4.096 3.960 -0.001 0.000 0.279 15 G C -1.600 173.144 174.900 -0.259 0.000 1.297 15 G CA -0.626 44.453 45.100 -0.034 0.000 0.886 15 G HN 0.043 nan 8.290 nan 0.000 0.493 16 S N -0.664 114.716 115.700 -0.534 0.000 2.651 16 S HA 0.945 5.414 4.470 -0.001 0.000 0.291 16 S C -0.679 173.705 174.600 -0.361 0.000 1.141 16 S CA 0.049 58.038 58.200 -0.351 0.000 1.027 16 S CB 1.176 64.235 63.200 -0.234 0.000 1.043 16 S HN 1.565 nan 8.310 nan 0.000 0.530 17 F N -1.109 118.775 119.950 -0.111 0.000 2.807 17 F HA 0.715 5.241 4.527 -0.001 0.000 0.316 17 F C -1.640 174.169 175.800 0.015 0.000 1.162 17 F CA -1.401 56.624 58.000 0.041 0.000 0.910 17 F CB 0.791 39.761 39.000 -0.050 0.000 1.314 17 F HN 0.491 nan 8.300 nan 0.000 0.454 18 V N -0.676 119.355 119.914 0.195 0.000 2.733 18 V HA 1.009 5.128 4.120 -0.001 0.000 0.306 18 V C -1.017 175.204 176.094 0.212 0.000 1.084 18 V CA -0.416 61.905 62.300 0.035 0.000 0.905 18 V CB 0.762 32.526 31.823 -0.097 0.000 1.010 18 V HN 1.870 nan 8.190 nan 0.000 0.424 19 A N 3.859 126.779 122.820 0.167 0.000 2.413 19 A HA 0.967 5.286 4.320 -0.001 0.000 0.307 19 A C -1.650 176.057 177.584 0.205 0.000 1.087 19 A CA -0.806 51.346 52.037 0.191 0.000 0.750 19 A CB 2.024 21.121 19.000 0.162 0.000 1.296 19 A HN 1.723 nan 8.150 nan 0.000 0.423 20 Y N 0.594 120.932 120.300 0.063 0.000 2.504 20 Y HA 0.688 5.238 4.550 -0.001 0.000 0.344 20 Y C -0.466 175.467 175.900 0.056 0.000 1.023 20 Y CA -0.579 57.552 58.100 0.052 0.000 1.020 20 Y CB 1.706 40.197 38.460 0.052 0.000 1.282 20 Y HN 0.864 nan 8.280 nan 0.000 0.454 21 R N 4.805 124.947 120.500 -0.597 0.000 2.564 21 R HA 0.711 5.050 4.340 -0.001 0.000 0.284 21 R C -2.315 173.729 176.300 -0.427 0.000 1.031 21 R CA -0.709 55.197 56.100 -0.324 0.000 0.904 21 R CB 1.758 31.966 30.300 -0.154 0.000 1.199 21 R HN 0.562 nan 8.270 nan 0.000 0.443 22 V N 3.340 123.182 119.914 -0.120 0.000 2.406 22 V HA 0.351 4.470 4.120 -0.001 0.000 0.272 22 V C -0.351 175.789 176.094 0.078 0.000 1.043 22 V CA -0.186 62.123 62.300 0.015 0.000 0.915 22 V CB 1.543 33.458 31.823 0.153 0.000 0.988 22 V HN 0.772 nan 8.190 nan 0.000 0.466 23 S N 3.520 119.285 115.700 0.108 0.000 2.502 23 S HA 0.746 5.215 4.470 -0.001 0.000 0.304 23 S C -0.390 174.435 174.600 0.374 0.000 1.097 23 S CA -0.476 57.871 58.200 0.244 0.000 1.045 23 S CB 1.735 65.045 63.200 0.182 0.000 1.019 23 S HN 0.791 nan 8.310 nan 0.000 0.481 24 S N 1.655 117.614 115.700 0.431 0.000 2.570 24 S HA 0.582 5.051 4.470 -0.001 0.000 0.270 24 S C -0.007 174.722 174.600 0.214 0.000 1.149 24 S CA -0.672 57.761 58.200 0.390 0.000 0.837 24 S CB 1.337 64.735 63.200 0.330 0.000 1.124 24 S HN 0.709 nan 8.310 nan 0.000 0.465 25 R N 0.553 121.086 120.500 0.055 0.000 2.197 25 R HA 0.160 4.499 4.340 -0.001 0.000 0.188 25 R C 2.161 178.444 176.300 -0.029 0.000 1.015 25 R CA 0.991 57.031 56.100 -0.099 0.000 1.132 25 R CB -0.540 29.520 30.300 -0.398 0.000 1.134 25 R HN 0.686 nan 8.270 nan 0.000 0.560 26 S N 0.230 115.920 115.700 -0.016 0.000 2.453 26 S HA 0.046 4.516 4.470 -0.001 0.000 0.231 26 S C 0.404 174.727 174.600 -0.462 0.000 1.005 26 S CA 0.630 58.711 58.200 -0.199 0.000 0.949 26 S CB 0.046 63.161 63.200 -0.141 0.000 0.774 26 S HN 0.125 nan 8.310 nan 0.000 0.510 27 F N 2.112 122.112 119.950 0.084 0.000 2.769 27 F HA 0.431 4.958 4.527 -0.000 0.000 0.358 27 F C -2.259 173.579 175.800 0.063 0.000 1.285 27 F CA -1.912 56.133 58.000 0.075 0.000 1.199 27 F CB 2.028 41.087 39.000 0.099 0.000 1.558 27 F HN 0.005 nan 8.300 nan 0.000 0.583 28 P HA 0.046 nan 4.420 nan 0.000 0.257 28 P C -0.308 177.008 177.300 0.026 0.000 1.241 28 P CA 0.427 63.587 63.100 0.099 0.000 0.816 28 P CB 0.220 31.965 31.700 0.074 0.000 1.150 29 N N 0.896 119.569 118.700 -0.045 0.000 3.243 29 N HA 0.142 4.882 4.740 -0.001 0.000 0.310 29 N C 0.101 175.548 175.510 -0.105 0.000 1.313 29 N CA -0.134 52.785 53.050 -0.219 0.000 1.204 29 N CB -0.055 37.999 38.487 -0.722 0.000 1.483 29 N HN 0.107 nan 8.380 nan 0.000 0.553 30 R N -0.489 120.003 120.500 -0.014 0.000 2.836 30 R HA 0.559 4.898 4.340 -0.001 0.000 0.269 30 R C -0.691 175.616 176.300 0.012 0.000 1.010 30 R CA -0.700 55.404 56.100 0.007 0.000 0.930 30 R CB 2.233 32.554 30.300 0.036 0.000 1.218 30 R HN 0.028 nan 8.270 nan 0.000 0.473 31 T N -0.403 114.151 114.554 0.001 0.000 2.787 31 T HA 0.445 4.795 4.350 -0.001 0.000 0.297 31 T C -1.167 173.529 174.700 -0.007 0.000 1.221 31 T CA -0.531 61.574 62.100 0.008 0.000 1.006 31 T CB 1.716 70.589 68.868 0.009 0.000 1.328 31 T HN 0.663 nan 8.240 nan 0.000 0.509 32 T N 0.212 114.770 114.554 0.007 0.000 2.902 32 T HA 0.717 5.066 4.350 -0.001 0.000 0.283 32 T C -0.306 174.389 174.700 -0.008 0.000 1.009 32 T CA -0.763 61.334 62.100 -0.005 0.000 1.051 32 T CB 1.415 70.301 68.868 0.030 0.000 0.999 32 T HN 0.600 nan 8.240 nan 0.000 0.474 33 S N 1.731 117.416 115.700 -0.025 0.000 2.538 33 S HA 0.631 5.100 4.470 -0.001 0.000 0.288 33 S C -0.762 173.828 174.600 -0.016 0.000 1.108 33 S CA -0.984 57.206 58.200 -0.018 0.000 0.971 33 S CB 0.431 63.614 63.200 -0.027 0.000 1.041 33 S HN 0.695 nan 8.310 nan 0.000 0.483 34 I N 4.502 125.071 120.570 -0.002 0.000 2.331 34 I HA 0.439 4.608 4.170 -0.001 0.000 0.292 34 I C 0.096 176.212 176.117 -0.001 0.000 0.998 34 I CA -0.556 60.746 61.300 0.003 0.000 1.267 34 I CB 1.368 39.379 38.000 0.019 0.000 1.386 34 I HN 0.572 nan 8.210 nan 0.000 0.476 35 Q N 3.515 123.312 119.800 -0.006 0.000 2.892 35 Q HA 0.290 4.630 4.340 -0.001 0.000 0.307 35 Q C -0.783 175.216 176.000 -0.001 0.000 1.039 35 Q CA -1.037 54.763 55.803 -0.006 0.000 0.792 35 Q CB 0.952 29.680 28.738 -0.016 0.000 1.504 35 Q HN 0.515 nan 8.270 nan 0.000 0.487 36 E N 1.485 121.684 120.200 -0.001 0.000 2.603 36 E HA -0.130 4.219 4.350 -0.001 0.000 0.242 36 E C -0.598 176.001 176.600 -0.001 0.000 1.083 36 E CA 0.642 57.044 56.400 0.003 0.000 0.950 36 E CB -0.219 29.482 29.700 0.002 0.000 0.952 36 E HN 0.434 nan 8.360 nan 0.000 0.498 37 E N 2.153 122.358 120.200 0.009 0.000 2.539 37 E HA -0.311 4.038 4.350 -0.001 0.000 0.253 37 E C -0.420 176.164 176.600 -0.026 0.000 1.145 37 E CA 1.138 57.540 56.400 0.003 0.000 0.738 37 E CB -1.248 28.453 29.700 0.002 0.000 1.308 37 E HN 0.719 nan 8.360 nan 0.000 0.409 38 R N -2.473 118.011 120.500 -0.025 0.000 2.690 38 R HA 0.634 4.974 4.340 -0.001 0.000 0.269 38 R C -1.292 174.983 176.300 -0.041 0.000 1.037 38 R CA -0.974 55.097 56.100 -0.048 0.000 0.877 38 R CB 1.394 31.660 30.300 -0.057 0.000 1.255 38 R HN -0.068 nan 8.270 nan 0.000 0.467 39 V N 0.865 120.744 119.914 -0.059 0.000 2.487 39 V HA 0.738 4.857 4.120 -0.001 0.000 0.298 39 V C -0.320 175.715 176.094 -0.098 0.000 1.028 39 V CA -0.633 61.635 62.300 -0.054 0.000 0.860 39 V CB 1.446 33.252 31.823 -0.029 0.000 0.991 39 V HN 0.948 nan 8.190 nan 0.000 0.427 40 A N 4.328 127.087 122.820 -0.103 0.000 2.317 40 A HA 0.825 5.144 4.320 -0.001 0.000 0.327 40 A C -0.572 176.889 177.584 -0.206 0.000 1.178 40 A CA -0.570 51.368 52.037 -0.165 0.000 0.817 40 A CB 1.482 20.404 19.000 -0.129 0.000 1.189 40 A HN 0.670 nan 8.150 nan 0.000 0.489 41 V N 3.635 123.318 119.914 -0.385 0.000 2.385 41 V HA 0.458 4.578 4.120 -0.001 0.000 0.269 41 V C 0.229 176.128 176.094 -0.325 0.000 1.043 41 V CA 0.015 62.090 62.300 -0.375 0.000 0.906 41 V CB 0.478 31.911 31.823 -0.649 0.000 0.995 41 V HN 0.945 nan 8.190 nan 0.000 0.467 42 V N 3.992 123.805 119.914 -0.168 0.000 3.141 42 V HA 0.783 4.902 4.120 -0.001 0.000 0.312 42 V C -2.965 173.095 176.094 -0.056 0.000 1.157 42 V CA -3.003 59.226 62.300 -0.118 0.000 1.041 42 V CB 2.295 34.066 31.823 -0.087 0.000 1.071 42 V HN 0.575 nan 8.190 nan 0.000 0.441 43 P HA 0.340 nan 4.420 nan 0.000 0.275 43 P C -0.110 177.214 177.300 0.040 0.000 1.228 43 P CA -0.109 63.006 63.100 0.026 0.000 0.786 43 P CB 0.897 32.641 31.700 0.072 0.000 0.927 44 V N 0.090 120.028 119.914 0.040 0.000 3.185 44 V HA 0.204 4.324 4.120 -0.001 0.000 0.305 44 V C 0.526 176.703 176.094 0.139 0.000 1.090 44 V CA -0.695 61.641 62.300 0.061 0.000 1.107 44 V CB 0.044 31.885 31.823 0.030 0.000 1.061 44 V HN 0.578 nan 8.190 nan 0.000 0.480 45 E N 1.481 121.749 120.200 0.113 0.000 2.481 45 E HA 0.309 4.658 4.350 -0.001 0.000 0.263 45 E C 1.234 177.936 176.600 0.170 0.000 0.992 45 E CA 1.029 57.497 56.400 0.113 0.000 0.938 45 E CB -0.034 29.709 29.700 0.073 0.000 0.933 45 E HN 1.602 nan 8.360 nan 0.000 0.453 46 G N 4.030 112.889 108.800 0.098 0.000 2.258 46 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.233 46 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.233 46 G C 0.438 175.243 174.900 -0.158 0.000 1.006 46 G CA 0.417 45.505 45.100 -0.020 0.000 0.620 46 G HN 0.724 nan 8.290 nan 0.000 0.511 47 H N 0.715 119.823 119.070 0.063 0.000 2.486 47 H HA 0.462 5.017 4.556 -0.002 0.000 0.284 47 H C 1.758 177.138 175.328 0.086 0.000 1.103 47 H CA 0.447 56.545 56.048 0.083 0.000 1.089 47 H CB 0.486 30.304 29.762 0.093 0.000 1.603 47 H HN 0.395 nan 8.280 nan 0.000 0.557 48 E N 0.910 121.201 120.200 0.151 0.000 2.114 48 E HA -0.204 4.145 4.350 -0.001 0.000 0.199 48 E C 1.797 178.485 176.600 0.147 0.000 1.008 48 E CA 0.870 57.340 56.400 0.116 0.000 0.810 48 E CB 0.042 29.812 29.700 0.115 0.000 0.739 48 E HN 0.257 nan 8.360 nan 0.000 0.456 49 R N 0.918 121.550 120.500 0.218 0.000 2.133 49 R HA -0.173 4.166 4.340 -0.001 0.000 0.247 49 R C 1.549 178.024 176.300 0.292 0.000 1.151 49 R CA 1.455 57.758 56.100 0.337 0.000 0.971 49 R CB -0.835 29.596 30.300 0.218 0.000 0.866 49 R HN 0.337 nan 8.270 nan 0.000 0.447 50 D N 0.352 120.885 120.400 0.221 0.000 2.170 50 D HA -0.160 4.479 4.640 -0.001 0.000 0.193 50 D C 1.938 178.270 176.300 0.053 0.000 1.004 50 D CA 1.753 55.890 54.000 0.228 0.000 0.860 50 D CB -0.453 40.529 40.800 0.302 0.000 0.931 50 D HN 0.279 nan 8.370 nan 0.000 0.448 51 V N -1.499 118.338 119.914 -0.128 0.000 2.688 51 V HA -0.223 3.896 4.120 -0.001 0.000 0.256 51 V C 1.956 177.835 176.094 -0.359 0.000 1.084 51 V CA 1.406 63.513 62.300 -0.321 0.000 1.103 51 V CB -1.197 30.330 31.823 -0.494 0.000 0.688 51 V HN 0.054 nan 8.190 nan 0.000 0.480 52 F N 0.238 120.196 119.950 0.015 0.000 2.743 52 F HA 0.304 4.828 4.527 -0.004 0.000 0.297 52 F C 2.562 178.376 175.800 0.023 0.000 1.131 52 F CA 0.538 58.544 58.000 0.009 0.000 1.426 52 F CB -0.109 38.902 39.000 0.019 0.000 1.116 52 F HN 0.027 nan 8.300 nan 0.000 0.583 53 R N -0.533 120.085 120.500 0.197 0.000 2.128 53 R HA 0.067 4.406 4.340 -0.001 0.000 0.211 53 R C 0.358 176.732 176.300 0.123 0.000 1.067 53 R CA 0.559 56.774 56.100 0.192 0.000 1.010 53 R CB 0.074 30.544 30.300 0.283 0.000 0.922 53 R HN -0.017 nan 8.270 nan 0.000 0.457 54 N N 0.163 118.865 118.700 0.004 0.000 2.430 54 N HA 0.129 4.869 4.740 -0.001 0.000 0.290 54 N C -2.426 172.940 175.510 -0.240 0.000 1.063 54 N CA -1.812 51.161 53.050 -0.128 0.000 0.883 54 N CB 2.268 40.572 38.487 -0.304 0.000 1.465 54 N HN -0.168 nan 8.380 nan 0.000 0.493 55 P HA 0.068 nan 4.420 nan 0.000 0.245 55 P C -0.077 176.970 177.300 -0.421 0.000 1.212 55 P CA 0.574 63.421 63.100 -0.421 0.000 0.774 55 P CB -0.120 31.268 31.700 -0.520 0.000 0.999 56 Y N -0.196 120.067 120.300 -0.061 0.000 2.531 56 Y HA 0.289 4.839 4.550 0.000 0.000 0.249 56 Y C 2.135 178.069 175.900 0.056 0.000 1.168 56 Y CA -0.558 57.532 58.100 -0.017 0.000 1.226 56 Y CB -0.047 38.396 38.460 -0.028 0.000 1.177 56 Y HN -0.115 nan 8.280 nan 0.000 0.527 57 I N -2.518 118.090 120.570 0.063 0.000 3.783 57 I HA 0.469 4.638 4.170 -0.001 0.000 0.310 57 I C 0.756 176.906 176.117 0.055 0.000 1.274 57 I CA -0.115 61.210 61.300 0.043 0.000 1.294 57 I CB 0.320 38.133 38.000 -0.311 0.000 1.051 57 I HN -0.032 nan 8.210 nan 0.000 0.435 58 A N 1.434 124.283 122.820 0.048 0.000 2.330 58 A HA 0.796 5.115 4.320 -0.001 0.000 0.313 58 A C -1.070 176.510 177.584 -0.007 0.000 1.124 58 A CA -0.373 51.586 52.037 -0.130 0.000 0.774 58 A CB 0.616 19.534 19.000 -0.137 0.000 1.198 58 A HN 0.509 nan 8.150 nan 0.000 0.465 59 Y N -0.455 119.802 120.300 -0.071 0.000 2.765 59 Y HA 0.426 4.974 4.550 -0.002 0.000 0.350 59 Y C -1.140 174.686 175.900 -0.124 0.000 1.196 59 Y CA -1.670 56.376 58.100 -0.090 0.000 1.119 59 Y CB 0.369 38.779 38.460 -0.083 0.000 1.368 59 Y HN 0.441 nan 8.280 nan 0.000 0.463 60 N N 1.087 119.794 118.700 0.012 0.000 2.442 60 N HA 0.243 4.982 4.740 -0.001 0.000 0.265 60 N C 0.531 176.022 175.510 -0.032 0.000 1.138 60 N CA 0.218 53.223 53.050 -0.074 0.000 0.956 60 N CB 1.442 39.886 38.487 -0.073 0.000 1.067 60 N HN 0.955 nan 8.380 nan 0.000 0.474 61 C N 1.266 120.465 119.300 -0.169 0.000 2.634 61 C HA 0.481 4.941 4.460 -0.001 0.000 0.268 61 C C 0.750 175.541 174.990 -0.331 0.000 1.322 61 C CA -0.445 58.355 59.018 -0.364 0.000 1.737 61 C CB -0.842 26.456 27.740 -0.737 0.000 1.976 61 C HN 0.567 nan 8.230 nan 0.000 0.547 62 I N 1.151 121.598 120.570 -0.204 0.000 2.607 62 I HA 0.509 4.679 4.170 -0.001 0.000 0.290 62 I C -0.983 175.045 176.117 -0.148 0.000 1.129 62 I CA -0.431 60.768 61.300 -0.169 0.000 1.042 62 I CB 1.650 39.582 38.000 -0.113 0.000 1.242 62 I HN 0.032 nan 8.210 nan 0.000 0.421 63 R N 5.899 126.296 120.500 -0.172 0.000 2.575 63 R HA 0.599 4.939 4.340 -0.001 0.000 0.293 63 R C -1.344 174.833 176.300 -0.204 0.000 0.983 63 R CA -0.869 55.139 56.100 -0.153 0.000 0.887 63 R CB 2.753 32.973 30.300 -0.134 0.000 1.184 63 R HN 0.429 nan 8.270 nan 0.000 0.445 64 I N 4.186 124.653 120.570 -0.170 0.000 2.362 64 I HA 0.296 4.465 4.170 -0.001 0.000 0.289 64 I C 0.208 176.252 176.117 -0.122 0.000 0.994 64 I CA -0.862 60.307 61.300 -0.219 0.000 1.158 64 I CB 1.655 39.573 38.000 -0.137 0.000 1.315 64 I HN 0.254 nan 8.210 nan 0.000 0.451 65 V N 3.482 123.321 119.914 -0.126 0.000 2.380 65 V HA 0.896 5.015 4.120 -0.001 0.000 0.286 65 V C 0.545 176.633 176.094 -0.011 0.000 1.015 65 V CA 0.053 62.319 62.300 -0.056 0.000 0.834 65 V CB 0.577 32.363 31.823 -0.062 0.000 1.009 65 V HN 1.063 nan 8.190 nan 0.000 0.428 66 G N 5.250 114.070 108.800 0.033 0.000 2.622 66 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.307 66 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.307 66 G C 0.548 175.546 174.900 0.162 0.000 1.226 66 G CA 0.909 46.054 45.100 0.076 0.000 0.997 66 G HN 1.378 nan 8.290 nan 0.000 0.551 67 D N 0.703 121.203 120.400 0.168 0.000 2.340 67 D HA 0.167 4.806 4.640 -0.001 0.000 0.220 67 D C 0.834 177.374 176.300 0.399 0.000 1.039 67 D CA 1.171 55.349 54.000 0.297 0.000 0.866 67 D CB -0.238 40.663 40.800 0.168 0.000 0.913 67 D HN 0.412 nan 8.370 nan 0.000 0.523 68 T N 0.686 115.313 114.554 0.122 0.000 2.794 68 T HA 0.623 4.972 4.350 -0.001 0.000 0.280 68 T C -0.341 174.097 174.700 -0.438 0.000 0.987 68 T CA -0.637 61.424 62.100 -0.065 0.000 0.993 68 T CB 1.838 70.672 68.868 -0.057 0.000 0.939 68 T HN 0.223 nan 8.240 nan 0.000 0.449 69 A N 2.962 125.368 122.820 -0.690 0.000 2.304 69 A HA 0.758 5.078 4.320 -0.001 0.000 0.323 69 A C -0.514 176.792 177.584 -0.463 0.000 1.195 69 A CA -0.598 50.885 52.037 -0.923 0.000 0.826 69 A CB 0.694 18.696 19.000 -1.663 0.000 1.184 69 A HN 0.679 nan 8.150 nan 0.000 0.496 70 V N 2.555 122.258 119.914 -0.352 0.000 2.604 70 V HA 0.683 4.802 4.120 -0.001 0.000 0.305 70 V C -0.479 175.488 176.094 -0.212 0.000 1.043 70 V CA -0.573 61.589 62.300 -0.229 0.000 0.888 70 V CB 1.535 33.249 31.823 -0.182 0.000 0.995 70 V HN 0.850 nan 8.190 nan 0.000 0.429 71 V N 4.089 123.902 119.914 -0.168 0.000 2.760 71 V HA 0.968 5.087 4.120 -0.001 0.000 0.309 71 V C -0.538 175.463 176.094 -0.154 0.000 1.077 71 V CA 0.425 62.631 62.300 -0.156 0.000 0.910 71 V CB 2.337 34.122 31.823 -0.062 0.000 1.008 71 V HN 1.241 nan 8.190 nan 0.000 0.424 72 S N 4.094 119.627 115.700 -0.277 0.000 2.587 72 S HA 0.388 4.857 4.470 -0.001 0.000 0.269 72 S C -0.215 174.139 174.600 -0.409 0.000 1.154 72 S CA -0.167 57.860 58.200 -0.289 0.000 0.824 72 S CB 1.667 64.513 63.200 -0.590 0.000 1.118 72 S HN 1.091 nan 8.310 nan 0.000 0.462 73 N N 0.844 119.440 118.700 -0.175 0.000 2.362 73 N HA 0.326 5.065 4.740 -0.001 0.000 0.204 73 N C 0.477 175.457 175.510 -0.883 0.000 1.166 73 N CA 0.421 53.369 53.050 -0.170 0.000 0.831 73 N CB 0.363 38.907 38.487 0.095 0.000 1.008 73 N HN 1.017 nan 8.380 nan 0.000 0.472 74 G N -0.599 107.617 108.800 -0.973 0.000 2.554 74 G HA2 0.229 4.189 3.960 -0.001 0.000 0.306 74 G HA3 0.229 4.189 3.960 -0.001 0.000 0.306 74 G C 0.167 174.806 174.900 -0.435 0.000 1.320 74 G CA -0.049 44.528 45.100 -0.872 0.000 0.800 74 G HN 0.083 nan 8.290 nan 0.000 0.481 75 S N -0.205 115.461 115.700 -0.056 0.000 2.493 75 S HA -0.193 4.277 4.470 -0.001 0.000 0.243 75 S C 1.768 176.360 174.600 -0.013 0.000 0.991 75 S CA 1.985 60.196 58.200 0.018 0.000 0.957 75 S CB -0.702 62.541 63.200 0.072 0.000 0.756 75 S HN 0.873 nan 8.310 nan 0.000 0.521 76 H N 0.189 119.210 119.070 -0.082 0.000 2.561 76 H HA 0.090 4.644 4.556 -0.002 0.000 0.278 76 H C 1.479 176.760 175.328 -0.078 0.000 1.014 76 H CA 1.154 57.157 56.048 -0.076 0.000 1.211 76 H CB -1.488 28.222 29.762 -0.087 0.000 1.365 76 H HN 0.369 nan 8.280 nan 0.000 0.594 77 T N 1.432 115.762 114.554 -0.374 0.000 2.746 77 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 77 T C 1.450 176.064 174.700 -0.143 0.000 1.039 77 T CA 1.618 63.551 62.100 -0.279 0.000 1.142 77 T CB -0.088 68.619 68.868 -0.268 0.000 0.866 77 T HN 0.441 nan 8.240 nan 0.000 0.444 78 D N 0.742 121.081 120.400 -0.101 0.000 2.149 78 D HA -0.038 4.602 4.640 -0.001 0.000 0.201 78 D C 2.305 178.578 176.300 -0.045 0.000 0.972 78 D CA 1.088 55.050 54.000 -0.064 0.000 0.835 78 D CB -0.414 40.360 40.800 -0.043 0.000 0.966 78 D HN 0.335 nan 8.370 nan 0.000 0.476 79 T N 1.455 115.993 114.554 -0.026 0.000 2.746 79 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 79 T C 2.268 176.953 174.700 -0.025 0.000 1.039 79 T CA 0.673 62.766 62.100 -0.013 0.000 1.142 79 T CB -0.113 68.765 68.868 0.016 0.000 0.866 79 T HN 0.159 nan 8.240 nan 0.000 0.444 80 I N 1.291 121.843 120.570 -0.030 0.000 2.163 80 I HA -0.120 4.049 4.170 -0.001 0.000 0.240 80 I C 3.006 179.087 176.117 -0.060 0.000 1.081 80 I CA 1.064 62.338 61.300 -0.043 0.000 1.353 80 I CB -0.578 37.395 38.000 -0.044 0.000 1.054 80 I HN 0.181 nan 8.210 nan 0.000 0.407 81 A N 0.693 123.469 122.820 -0.073 0.000 1.908 81 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 81 A C 1.931 179.480 177.584 -0.059 0.000 1.181 81 A CA 2.223 54.213 52.037 -0.078 0.000 0.627 81 A CB -0.669 18.276 19.000 -0.092 0.000 0.818 81 A HN 0.356 nan 8.150 nan 0.000 0.445 82 D N -0.204 120.167 120.400 -0.049 0.000 2.123 82 D HA -0.117 4.522 4.640 -0.001 0.000 0.196 82 D C 1.897 178.175 176.300 -0.036 0.000 0.992 82 D CA 1.108 55.084 54.000 -0.038 0.000 0.833 82 D CB -0.133 40.648 40.800 -0.032 0.000 0.954 82 D HN 0.232 nan 8.370 nan 0.000 0.455 83 K N 0.434 120.810 120.400 -0.040 0.000 2.097 83 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 83 K C 2.219 178.794 176.600 -0.042 0.000 1.050 83 K CA 0.241 56.504 56.287 -0.040 0.000 0.938 83 K CB -0.569 31.904 32.500 -0.045 0.000 0.718 83 K HN 0.120 nan 8.250 nan 0.000 0.442 84 V N 1.538 121.423 119.914 -0.048 0.000 2.358 84 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 84 V C 2.468 178.542 176.094 -0.035 0.000 1.047 84 V CA 1.850 64.122 62.300 -0.046 0.000 1.035 84 V CB -0.808 30.982 31.823 -0.054 0.000 0.658 84 V HN 0.249 nan 8.190 nan 0.000 0.452 85 A N -0.060 122.739 122.820 -0.035 0.000 1.908 85 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 85 A C 2.062 179.633 177.584 -0.021 0.000 1.181 85 A CA 1.688 53.709 52.037 -0.026 0.000 0.627 85 A CB -0.525 18.459 19.000 -0.027 0.000 0.818 85 A HN 0.535 nan 8.150 nan 0.000 0.445 86 L N -0.914 120.295 121.223 -0.024 0.000 2.599 86 L HA 0.254 4.593 4.340 -0.001 0.000 0.230 86 L C 0.994 177.851 176.870 -0.021 0.000 1.141 86 L CA 0.351 55.179 54.840 -0.021 0.000 0.877 86 L CB -0.719 41.327 42.059 -0.022 0.000 1.009 86 L HN 0.582 nan 8.230 nan 0.000 0.447 87 G N 1.494 110.279 108.800 -0.024 0.000 2.897 87 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.436 87 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.436 87 G C -0.874 174.007 174.900 -0.032 0.000 1.079 87 G CA -0.294 44.792 45.100 -0.024 0.000 1.090 87 G HN 0.148 nan 8.290 nan 0.000 0.480 88 M N 1.941 121.517 119.600 -0.040 0.000 2.323 88 M HA 0.329 4.809 4.480 -0.001 0.000 0.278 88 M C -0.029 176.230 176.300 -0.068 0.000 1.069 88 M CA -0.776 54.492 55.300 -0.054 0.000 0.950 88 M CB 1.112 33.677 32.600 -0.058 0.000 1.879 88 M HN 0.887 nan 8.290 nan 0.000 0.491 89 N N 3.842 122.492 118.700 -0.083 0.000 2.374 89 N HA 0.120 4.859 4.740 -0.001 0.000 0.241 89 N C 0.529 175.939 175.510 -0.166 0.000 1.262 89 N CA -0.375 52.610 53.050 -0.108 0.000 0.880 89 N CB 0.610 39.022 38.487 -0.125 0.000 1.105 89 N HN 0.756 nan 8.380 nan 0.000 0.438 90 L N -0.439 120.677 121.223 -0.178 0.000 1.990 90 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 90 L C 2.825 179.450 176.870 -0.409 0.000 1.072 90 L CA 1.529 56.246 54.840 -0.205 0.000 0.755 90 L CB -0.595 41.441 42.059 -0.038 0.000 0.889 90 L HN 0.704 nan 8.230 nan 0.000 0.432 91 R N 0.377 120.345 120.500 -0.886 0.000 2.094 91 R HA -0.213 4.126 4.340 -0.001 0.000 0.239 91 R C 1.985 178.058 176.300 -0.378 0.000 1.137 91 R CA 2.332 57.891 56.100 -0.902 0.000 0.943 91 R CB -0.282 29.350 30.300 -1.113 0.000 0.850 91 R HN 0.372 nan 8.270 nan 0.000 0.433 92 D N -0.010 120.217 120.400 -0.288 0.000 2.117 92 D HA -0.124 4.516 4.640 -0.001 0.000 0.197 92 D C 1.756 177.979 176.300 -0.129 0.000 0.987 92 D CA 1.464 55.364 54.000 -0.167 0.000 0.829 92 D CB -0.340 40.381 40.800 -0.131 0.000 0.961 92 D HN 0.394 nan 8.370 nan 0.000 0.460 93 A N 0.733 123.475 122.820 -0.131 0.000 1.908 93 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 93 A C 2.381 179.920 177.584 -0.075 0.000 1.181 93 A CA 1.038 53.021 52.037 -0.091 0.000 0.627 93 A CB -0.669 18.279 19.000 -0.087 0.000 0.818 93 A HN 0.205 nan 8.150 nan 0.000 0.445 94 I N -0.810 119.707 120.570 -0.088 0.000 2.233 94 I HA -0.120 4.049 4.170 -0.001 0.000 0.243 94 I C 2.760 178.847 176.117 -0.050 0.000 1.093 94 I CA 0.943 62.214 61.300 -0.048 0.000 1.380 94 I CB -0.733 37.247 38.000 -0.033 0.000 1.067 94 I HN 0.393 nan 8.210 nan 0.000 0.413 95 G N 1.370 110.125 108.800 -0.075 0.000 2.491 95 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 95 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 95 G C 1.647 176.513 174.900 -0.056 0.000 1.180 95 G CA 0.927 45.989 45.100 -0.063 0.000 0.774 95 G HN 0.257 nan 8.290 nan 0.000 0.562 96 L N 1.216 122.403 121.223 -0.059 0.000 2.042 96 L HA -0.040 4.300 4.340 -0.001 0.000 0.210 96 L C 2.941 179.784 176.870 -0.046 0.000 1.076 96 L CA 2.589 57.399 54.840 -0.051 0.000 0.749 96 L CB -0.735 41.294 42.059 -0.050 0.000 0.893 96 L HN 0.204 nan 8.230 nan 0.000 0.432 97 S N -0.365 115.310 115.700 -0.040 0.000 2.356 97 S HA -0.138 4.331 4.470 -0.001 0.000 0.223 97 S C 1.953 176.519 174.600 -0.056 0.000 1.032 97 S CA 1.682 59.864 58.200 -0.030 0.000 1.005 97 S CB -0.516 62.685 63.200 0.002 0.000 0.867 97 S HN 0.464 nan 8.310 nan 0.000 0.449 98 L N 0.794 121.977 121.223 -0.067 0.000 2.056 98 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 98 L C 2.450 179.262 176.870 -0.096 0.000 1.078 98 L CA 0.744 55.517 54.840 -0.112 0.000 0.749 98 L CB -0.598 41.407 42.059 -0.091 0.000 0.901 98 L HN 0.278 nan 8.230 nan 0.000 0.433 99 L N 0.316 121.499 121.223 -0.067 0.000 2.042 99 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 99 L C 2.536 179.366 176.870 -0.066 0.000 1.076 99 L CA 2.158 56.964 54.840 -0.057 0.000 0.749 99 L CB -0.672 41.360 42.059 -0.045 0.000 0.893 99 L HN 0.145 nan 8.230 nan 0.000 0.432 100 A N -0.933 121.848 122.820 -0.065 0.000 1.855 100 A HA -0.099 4.220 4.320 -0.001 0.000 0.213 100 A C 2.166 179.699 177.584 -0.084 0.000 1.195 100 A CA 1.725 53.724 52.037 -0.064 0.000 0.610 100 A CB -0.467 18.503 19.000 -0.049 0.000 0.837 100 A HN 0.444 nan 8.150 nan 0.000 0.444 101 M N -1.161 118.381 119.600 -0.095 0.000 2.086 101 M HA -0.030 4.450 4.480 -0.001 0.000 0.261 101 M C 0.644 176.842 176.300 -0.171 0.000 1.067 101 M CA 1.373 56.603 55.300 -0.118 0.000 1.116 101 M CB -1.467 31.048 32.600 -0.143 0.000 1.348 101 M HN 0.527 nan 8.290 nan 0.000 0.407 102 D N -1.180 119.108 120.400 -0.186 0.000 9.948 102 D HA -0.185 4.455 4.640 -0.001 0.000 0.354 102 D C -0.569 175.586 176.300 -0.241 0.000 2.964 102 D CA 0.726 54.596 54.000 -0.215 0.000 2.324 102 D CB -0.476 40.140 40.800 -0.306 0.000 1.175 102 D HN 0.331 nan 8.370 nan 0.000 1.063 103 Y N 0.003 120.218 120.300 -0.142 0.000 2.426 103 Y HA 0.421 4.972 4.550 0.001 0.000 0.344 103 Y C 1.006 176.788 175.900 -0.196 0.000 1.256 103 Y CA -0.429 57.567 58.100 -0.173 0.000 1.451 103 Y CB 0.168 38.554 38.460 -0.124 0.000 1.342 103 Y HN 0.162 nan 8.280 nan 0.000 0.600 104 E N 1.920 122.048 120.200 -0.121 0.000 2.373 104 E HA 0.076 4.425 4.350 -0.001 0.000 0.267 104 E C -0.453 176.101 176.600 -0.077 0.000 1.032 104 E CA -0.661 55.487 56.400 -0.420 0.000 0.889 104 E CB 0.540 29.628 29.700 -1.021 0.000 0.984 104 E HN 0.425 nan 8.360 nan 0.000 0.425 105 K N 3.608 124.025 120.400 0.028 0.000 2.751 105 K HA 0.077 4.396 4.320 -0.001 0.000 0.252 105 K C -0.576 176.173 176.600 0.248 0.000 1.277 105 K CA -0.040 56.357 56.287 0.183 0.000 1.226 105 K CB -0.803 31.787 32.500 0.149 0.000 1.658 105 K HN 0.490 nan 8.250 nan 0.000 0.303 106 D N -1.736 118.780 120.400 0.193 0.000 2.588 106 D HA 0.120 4.759 4.640 -0.001 0.000 0.268 106 D C 0.648 177.038 176.300 0.151 0.000 1.176 106 D CA -0.702 53.422 54.000 0.207 0.000 1.080 106 D CB 0.531 41.457 40.800 0.210 0.000 1.186 106 D HN -0.051 nan 8.370 nan 0.000 0.619 107 E N -0.908 119.372 120.200 0.135 0.000 2.472 107 E HA -0.001 4.348 4.350 -0.001 0.000 0.200 107 E C 1.030 177.670 176.600 0.066 0.000 1.046 107 E CA 0.510 56.965 56.400 0.092 0.000 0.871 107 E CB -0.021 29.727 29.700 0.081 0.000 0.806 107 E HN 0.399 nan 8.360 nan 0.000 0.533 108 L N -0.005 121.268 121.223 0.083 0.000 2.858 108 L HA 0.143 4.482 4.340 -0.001 0.000 0.251 108 L C -0.130 176.771 176.870 0.051 0.000 1.149 108 L CA -0.273 54.605 54.840 0.063 0.000 0.955 108 L CB 0.202 42.318 42.059 0.095 0.000 1.289 108 L HN -0.045 nan 8.230 nan 0.000 0.542 109 N N 0.564 119.297 118.700 0.054 0.000 2.735 109 N HA -0.145 4.594 4.740 -0.001 0.000 0.248 109 N C 0.079 175.591 175.510 0.004 0.000 1.083 109 N CA 1.013 54.062 53.050 -0.001 0.000 0.703 109 N CB -1.802 36.471 38.487 -0.357 0.000 1.005 109 N HN 0.201 nan 8.380 nan 0.000 0.550 110 T N 1.695 116.286 114.554 0.062 0.000 2.800 110 T HA 0.086 4.435 4.350 -0.001 0.000 0.283 110 T C -1.919 172.734 174.700 -0.078 0.000 0.999 110 T CA -0.134 61.975 62.100 0.016 0.000 1.176 110 T CB 0.582 69.444 68.868 -0.011 0.000 0.973 110 T HN 0.124 nan 8.240 nan 0.000 0.519 111 P HA 0.230 nan 4.420 nan 0.000 0.272 111 P C -0.065 177.139 177.300 -0.161 0.000 1.240 111 P CA -0.365 62.670 63.100 -0.108 0.000 0.791 111 P CB 0.601 32.227 31.700 -0.125 0.000 0.978 112 R N 1.736 122.130 120.500 -0.177 0.000 2.338 112 R HA 0.570 4.910 4.340 -0.001 0.000 0.317 112 R C -0.110 176.107 176.300 -0.137 0.000 0.968 112 R CA -0.653 55.280 56.100 -0.279 0.000 0.849 112 R CB 0.640 30.549 30.300 -0.652 0.000 1.128 112 R HN 0.520 nan 8.270 nan 0.000 0.448 113 I N -0.820 119.771 120.570 0.034 0.000 2.846 113 I HA 0.961 5.130 4.170 -0.001 0.000 0.307 113 I C -0.649 175.571 176.117 0.171 0.000 1.053 113 I CA -0.997 60.340 61.300 0.062 0.000 1.050 113 I CB 2.417 40.430 38.000 0.021 0.000 1.239 113 I HN 0.634 nan 8.210 nan 0.000 0.439 114 A N 2.707 125.584 122.820 0.095 0.000 2.566 114 A HA 0.962 5.281 4.320 -0.001 0.000 0.290 114 A C -1.555 176.050 177.584 0.035 0.000 1.071 114 A CA -0.178 51.898 52.037 0.066 0.000 0.658 114 A CB 1.334 20.394 19.000 0.100 0.000 1.285 114 A HN 1.750 nan 8.150 nan 0.000 0.427 115 A N -0.724 122.098 122.820 0.003 0.000 2.604 115 A HA 1.032 5.352 4.320 -0.001 0.000 0.295 115 A C -0.637 176.921 177.584 -0.043 0.000 1.067 115 A CA 0.111 52.146 52.037 -0.004 0.000 0.683 115 A CB 1.006 19.994 19.000 -0.020 0.000 1.281 115 A HN 2.677 nan 8.150 nan 0.000 0.407 116 A N 0.647 123.452 122.820 -0.024 0.000 2.520 116 A HA 0.841 5.160 4.320 -0.001 0.000 0.298 116 A C -1.194 176.370 177.584 -0.033 0.000 1.051 116 A CA -0.236 51.764 52.037 -0.062 0.000 0.690 116 A CB 1.098 20.073 19.000 -0.041 0.000 1.281 116 A HN 1.981 nan 8.150 nan 0.000 0.402 117 I N 2.051 122.572 120.570 -0.081 0.000 2.722 117 I HA 0.574 4.743 4.170 -0.001 0.000 0.295 117 I C -1.270 174.892 176.117 0.075 0.000 1.161 117 I CA -0.562 60.733 61.300 -0.009 0.000 1.032 117 I CB 2.195 40.172 38.000 -0.039 0.000 1.244 117 I HN 1.014 nan 8.210 nan 0.000 0.421 118 N N 3.951 122.724 118.700 0.121 0.000 3.283 118 N HA 0.474 5.214 4.740 -0.001 0.000 0.338 118 N C 0.700 176.290 175.510 0.132 0.000 1.517 118 N CA -0.117 53.038 53.050 0.176 0.000 0.733 118 N CB 0.333 38.888 38.487 0.112 0.000 1.797 118 N HN 0.476 nan 8.380 nan 0.000 0.637 119 G N -0.927 107.932 108.800 0.099 0.000 2.442 119 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.219 119 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.219 119 G C 0.961 175.875 174.900 0.022 0.000 1.141 119 G CA 1.732 46.855 45.100 0.039 0.000 0.763 119 G HN 0.736 nan 8.290 nan 0.000 0.554 120 S N -0.685 115.036 115.700 0.034 0.000 2.514 120 S HA 0.270 4.739 4.470 -0.001 0.000 0.223 120 S C 0.581 175.193 174.600 0.020 0.000 1.046 120 S CA 0.260 58.474 58.200 0.023 0.000 0.914 120 S CB 0.371 63.588 63.200 0.028 0.000 0.807 120 S HN 0.678 nan 8.310 nan 0.000 0.497 121 E N 0.158 120.383 120.200 0.042 0.000 2.456 121 E HA 0.830 5.179 4.350 -0.001 0.000 0.276 121 E C -1.374 175.246 176.600 0.034 0.000 0.981 121 E CA -1.593 54.825 56.400 0.030 0.000 0.814 121 E CB 1.757 31.527 29.700 0.117 0.000 1.382 121 E HN 0.245 nan 8.360 nan 0.000 0.459 122 A N 0.710 123.494 122.820 -0.060 0.000 2.547 122 A HA 0.710 5.029 4.320 -0.001 0.000 0.297 122 A C -1.909 175.549 177.584 -0.211 0.000 1.056 122 A CA -0.649 51.361 52.037 -0.044 0.000 0.688 122 A CB 0.929 19.862 19.000 -0.111 0.000 1.282 122 A HN 0.432 nan 8.150 nan 0.000 0.400 123 F N 0.520 120.435 119.950 -0.057 0.000 2.588 123 F HA 0.771 5.298 4.527 -0.000 0.000 0.314 123 F C -0.134 175.634 175.800 -0.052 0.000 1.069 123 F CA -0.664 57.307 58.000 -0.048 0.000 0.931 123 F CB 2.288 41.264 39.000 -0.040 0.000 1.260 123 F HN 0.598 nan 8.300 nan 0.000 0.465 124 I N 0.860 121.506 120.570 0.126 0.000 2.647 124 I HA 0.873 5.042 4.170 -0.001 0.000 0.295 124 I C -0.865 175.294 176.117 0.070 0.000 1.078 124 I CA -0.220 61.116 61.300 0.059 0.000 1.048 124 I CB 2.005 40.005 38.000 0.001 0.000 1.239 124 I HN 0.663 nan 8.210 nan 0.000 0.421 125 G N 6.609 115.436 108.800 0.044 0.000 2.684 125 G HA2 0.678 4.637 3.960 -0.001 0.000 0.290 125 G HA3 0.678 4.637 3.960 -0.001 0.000 0.290 125 G C -2.201 172.700 174.900 0.003 0.000 1.425 125 G CA -0.541 44.576 45.100 0.027 0.000 0.822 125 G HN 0.733 nan 8.290 nan 0.000 0.482 126 I N -0.362 120.198 120.570 -0.016 0.000 2.841 126 I HA 0.715 4.884 4.170 -0.001 0.000 0.298 126 I C -1.680 174.411 176.117 -0.044 0.000 1.304 126 I CA -1.136 60.141 61.300 -0.039 0.000 1.019 126 I CB 2.297 40.268 38.000 -0.048 0.000 1.282 126 I HN 0.582 nan 8.210 nan 0.000 0.432 127 V N 6.281 126.160 119.914 -0.059 0.000 2.577 127 V HA 0.813 4.932 4.120 -0.001 0.000 0.303 127 V C -0.482 175.612 176.094 0.001 0.000 1.042 127 V CA 0.414 62.695 62.300 -0.033 0.000 0.872 127 V CB 2.042 33.833 31.823 -0.054 0.000 0.998 127 V HN 0.962 nan 8.190 nan 0.000 0.423 128 T N 3.109 117.675 114.554 0.021 0.000 2.804 128 T HA 0.690 5.040 4.350 -0.001 0.000 0.290 128 T C 1.039 175.710 174.700 -0.049 0.000 1.099 128 T CA -0.040 62.046 62.100 -0.023 0.000 1.011 128 T CB 1.625 70.440 68.868 -0.089 0.000 1.291 128 T HN 1.246 nan 8.240 nan 0.000 0.523 129 A N -0.012 122.564 122.820 -0.407 0.000 2.125 129 A HA 0.026 4.346 4.320 -0.001 0.000 0.219 129 A C 1.504 179.008 177.584 -0.133 0.000 1.156 129 A CA 1.559 53.320 52.037 -0.460 0.000 0.671 129 A CB -0.835 17.744 19.000 -0.702 0.000 0.794 129 A HN 0.809 nan 8.150 nan 0.000 0.459 130 D N -1.549 118.790 120.400 -0.101 0.000 2.369 130 D HA 0.370 5.010 4.640 -0.001 0.000 0.211 130 D C 0.912 177.198 176.300 -0.023 0.000 1.077 130 D CA 1.227 55.195 54.000 -0.052 0.000 0.842 130 D CB 0.771 41.538 40.800 -0.056 0.000 0.947 130 D HN 0.495 nan 8.370 nan 0.000 0.509 131 G N 0.115 108.908 108.800 -0.011 0.000 2.327 131 G HA2 0.357 4.317 3.960 -0.001 0.000 0.291 131 G HA3 0.357 4.317 3.960 -0.001 0.000 0.291 131 G C -2.358 172.542 174.900 0.000 0.000 1.290 131 G CA -0.846 44.252 45.100 -0.002 0.000 0.857 131 G HN 0.065 nan 8.290 nan 0.000 0.520 132 L N 0.025 121.245 121.223 -0.006 0.000 2.431 132 L HA 0.958 5.297 4.340 -0.001 0.000 0.266 132 L C -0.694 176.169 176.870 -0.011 0.000 0.978 132 L CA -0.672 54.161 54.840 -0.011 0.000 0.822 132 L CB 2.038 44.089 42.059 -0.012 0.000 1.310 132 L HN 0.913 nan 8.230 nan 0.000 0.409 133 M N 5.543 125.136 119.600 -0.011 0.000 2.322 133 M HA 0.638 5.117 4.480 -0.001 0.000 0.286 133 M C -2.225 174.081 176.300 0.011 0.000 1.111 133 M CA -0.479 54.820 55.300 -0.002 0.000 0.941 133 M CB 2.078 34.673 32.600 -0.008 0.000 1.671 133 M HN 0.439 nan 8.290 nan 0.000 0.470 134 V N 3.608 123.542 119.914 0.034 0.000 2.569 134 V HA 0.694 4.813 4.120 -0.001 0.000 0.301 134 V C -0.696 175.484 176.094 0.143 0.000 1.044 134 V CA -0.478 61.869 62.300 0.078 0.000 0.874 134 V CB 2.055 33.907 31.823 0.048 0.000 1.002 134 V HN 0.964 nan 8.190 nan 0.000 0.424 135 S N 3.870 119.678 115.700 0.180 0.000 2.564 135 S HA 0.696 5.166 4.470 -0.001 0.000 0.274 135 S C -0.703 173.890 174.600 -0.011 0.000 1.124 135 S CA -1.007 57.279 58.200 0.143 0.000 0.869 135 S CB 2.091 65.309 63.200 0.029 0.000 1.105 135 S HN 0.761 nan 8.310 nan 0.000 0.472 136 R N 1.296 121.623 120.500 -0.289 0.000 2.522 136 R HA 0.342 4.681 4.340 -0.001 0.000 0.284 136 R C -0.796 175.232 176.300 -0.454 0.000 1.032 136 R CA -0.256 55.314 56.100 -0.882 0.000 1.049 136 R CB 0.114 30.024 30.300 -0.649 0.000 0.956 136 R HN 0.610 nan 8.270 nan 0.000 0.422 137 V N 8.249 127.890 119.914 -0.455 0.000 2.470 137 V HA 0.161 4.280 4.120 -0.001 0.000 0.276 137 V C -1.607 174.368 176.094 -0.199 0.000 1.040 137 V CA -1.344 60.812 62.300 -0.239 0.000 1.008 137 V CB 0.956 32.661 31.823 -0.197 0.000 0.990 137 V HN 0.856 nan 8.190 nan 0.000 0.477 138 P HA 0.094 nan 4.420 nan 0.000 0.267 138 P C 0.430 177.689 177.300 -0.069 0.000 1.205 138 P CA -0.059 62.989 63.100 -0.087 0.000 0.765 138 P CB 1.079 32.751 31.700 -0.047 0.000 0.828 139 E N 2.662 122.824 120.200 -0.064 0.000 2.204 139 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 139 E C 1.621 178.214 176.600 -0.012 0.000 0.989 139 E CA 1.114 57.488 56.400 -0.044 0.000 0.824 139 E CB -0.078 29.599 29.700 -0.039 0.000 0.756 139 E HN 0.684 nan 8.360 nan 0.000 0.477 140 E N 0.365 120.562 120.200 -0.005 0.000 2.333 140 E HA -0.082 4.267 4.350 -0.001 0.000 0.198 140 E C 0.655 177.280 176.600 0.041 0.000 1.007 140 E CA 0.808 57.218 56.400 0.017 0.000 0.845 140 E CB 0.007 29.715 29.700 0.013 0.000 0.766 140 E HN -0.054 nan 8.360 nan 0.000 0.507 141 T N 0.228 114.807 114.554 0.042 0.000 3.087 141 T HA 0.283 4.632 4.350 -0.001 0.000 0.351 141 T C -3.025 171.731 174.700 0.093 0.000 1.520 141 T CA -1.645 60.507 62.100 0.087 0.000 1.111 141 T CB 1.881 70.807 68.868 0.097 0.000 1.353 141 T HN -0.222 nan 8.240 nan 0.000 0.481 142 P HA 0.470 nan 4.420 nan 0.000 0.274 142 P C -0.766 176.667 177.300 0.222 0.000 1.231 142 P CA -0.409 62.797 63.100 0.177 0.000 0.790 142 P CB 0.727 32.678 31.700 0.418 0.000 0.951 143 V N -0.123 119.894 119.914 0.172 0.000 3.141 143 V HA 0.858 4.977 4.120 -0.001 0.000 0.312 143 V C -1.218 175.066 176.094 0.316 0.000 1.157 143 V CA -1.083 61.345 62.300 0.214 0.000 1.041 143 V CB 1.792 33.649 31.823 0.057 0.000 1.071 143 V HN 0.658 nan 8.190 nan 0.000 0.441 144 Y N 0.296 120.698 120.300 0.170 0.000 2.625 144 Y HA 0.905 5.454 4.550 -0.001 0.000 0.338 144 Y C -1.235 174.724 175.900 0.099 0.000 1.123 144 Y CA -1.313 56.898 58.100 0.186 0.000 1.046 144 Y CB 1.989 40.696 38.460 0.412 0.000 1.299 144 Y HN 0.938 nan 8.280 nan 0.000 0.464 145 I N 1.967 122.576 120.570 0.066 0.000 3.004 145 I HA 0.676 4.845 4.170 -0.001 0.000 0.305 145 I C -1.337 174.774 176.117 -0.010 0.000 1.312 145 I CA -0.571 60.671 61.300 -0.096 0.000 0.992 145 I CB 2.430 40.381 38.000 -0.081 0.000 1.282 145 I HN 1.041 nan 8.210 nan 0.000 0.449 146 S N 1.273 116.914 115.700 -0.099 0.000 2.697 146 S HA 0.418 4.887 4.470 -0.001 0.000 0.289 146 S C 0.414 174.880 174.600 -0.224 0.000 1.149 146 S CA 0.175 58.286 58.200 -0.149 0.000 0.850 146 S CB 1.541 64.627 63.200 -0.189 0.000 1.151 146 S HN 0.772 nan 8.310 nan 0.000 0.491 147 T N -2.112 112.215 114.554 -0.379 0.000 3.043 147 T HA 0.215 4.564 4.350 -0.001 0.000 0.263 147 T C -0.060 174.268 174.700 -0.620 0.000 1.094 147 T CA 0.508 62.267 62.100 -0.568 0.000 1.127 147 T CB -0.737 67.628 68.868 -0.839 0.000 0.905 147 T HN 0.651 nan 8.240 nan 0.000 0.490 148 Y N 0.835 121.045 120.300 -0.150 0.000 2.425 148 Y HA 0.531 5.081 4.550 -0.002 0.000 0.344 148 Y C 0.732 176.552 175.900 -0.134 0.000 0.969 148 Y CA -1.363 56.658 58.100 -0.132 0.000 1.052 148 Y CB 1.663 40.035 38.460 -0.146 0.000 1.215 148 Y HN -0.132 nan 8.280 nan 0.000 0.451 149 E N -0.178 120.069 120.200 0.078 0.000 4.027 149 E HA -0.335 4.015 4.350 -0.001 0.000 0.194 149 E C 0.542 177.119 176.600 -0.038 0.000 1.213 149 E CA 1.494 57.904 56.400 0.016 0.000 2.285 149 E CB -0.884 28.825 29.700 0.015 0.000 1.825 149 E HN 0.676 nan 8.360 nan 0.000 0.363 150 Q N 2.596 122.342 119.800 -0.091 0.000 3.254 150 Q HA 0.158 4.497 4.340 -0.001 0.000 0.315 150 Q C 0.123 176.035 176.000 -0.147 0.000 1.405 150 Q CA 0.967 56.686 55.803 -0.139 0.000 0.966 150 Q CB -0.696 27.920 28.738 -0.203 0.000 1.706 150 Q HN 0.419 nan 8.270 nan 0.000 0.525 151 T N -0.953 113.539 114.554 -0.105 0.000 3.393 151 T HA 0.204 4.554 4.350 -0.001 0.000 0.248 151 T C -0.118 174.526 174.700 -0.093 0.000 0.992 151 T CA -0.191 61.850 62.100 -0.098 0.000 0.929 151 T CB -0.547 68.278 68.868 -0.072 0.000 1.065 151 T HN 0.564 nan 8.240 nan 0.000 0.597 152 E N -0.958 119.171 120.200 -0.118 0.000 2.375 152 E HA 0.497 4.847 4.350 -0.001 0.000 0.280 152 E C -3.449 173.059 176.600 -0.154 0.000 0.972 152 E CA -2.842 53.494 56.400 -0.106 0.000 0.782 152 E CB 0.710 30.361 29.700 -0.081 0.000 1.229 152 E HN -0.056 nan 8.360 nan 0.000 0.439 153 P HA 0.125 nan 4.420 nan 0.000 0.264 153 P C -1.174 176.007 177.300 -0.197 0.000 1.183 153 P CA 0.295 63.302 63.100 -0.155 0.000 0.763 153 P CB 0.630 32.279 31.700 -0.086 0.000 0.807 154 A N 2.844 125.474 122.820 -0.317 0.000 2.359 154 A HA 0.690 5.010 4.320 -0.001 0.000 0.303 154 A C -0.248 177.315 177.584 -0.035 0.000 1.066 154 A CA -0.680 51.195 52.037 -0.270 0.000 0.730 154 A CB 1.228 19.897 19.000 -0.551 0.000 1.211 154 A HN 0.542 nan 8.150 nan 0.000 0.439 155 A N 1.438 124.311 122.820 0.088 0.000 2.483 155 A HA 0.615 4.934 4.320 -0.001 0.000 0.238 155 A C 0.513 178.303 177.584 0.343 0.000 1.070 155 A CA 0.856 53.007 52.037 0.191 0.000 0.770 155 A CB 0.167 19.244 19.000 0.129 0.000 1.008 155 A HN 1.807 nan 8.150 nan 0.000 0.497 156 T N 0.657 115.449 114.554 0.397 0.000 3.041 156 T HA 0.325 4.674 4.350 -0.001 0.000 0.321 156 T C -1.071 173.882 174.700 0.423 0.000 1.184 156 T CA -0.524 61.848 62.100 0.453 0.000 1.050 156 T CB 1.140 70.406 68.868 0.663 0.000 1.159 156 T HN 0.706 nan 8.240 nan 0.000 0.469 157 E N 3.808 124.210 120.200 0.336 0.000 1.941 157 E HA 0.250 4.599 4.350 -0.001 0.000 0.275 157 E C -1.111 175.666 176.600 0.294 0.000 1.113 157 E CA -0.379 56.177 56.400 0.261 0.000 0.878 157 E CB 0.154 29.948 29.700 0.156 0.000 1.070 157 E HN 0.479 nan 8.360 nan 0.000 0.399 158 F N 5.647 125.711 119.950 0.189 0.000 2.334 158 F HA 0.160 4.686 4.527 -0.001 0.000 0.365 158 F C 0.104 175.701 175.800 -0.338 0.000 1.124 158 F CA -0.767 57.244 58.000 0.019 0.000 1.166 158 F CB 0.267 39.420 39.000 0.255 0.000 1.355 158 F HN 0.200 nan 8.300 nan 0.000 0.532 159 K N 4.652 124.560 120.400 -0.819 0.000 2.227 159 K HA 0.842 5.162 4.320 -0.001 0.000 0.280 159 K C -1.156 175.046 176.600 -0.663 0.000 1.041 159 K CA -0.609 55.338 56.287 -0.567 0.000 0.905 159 K CB 1.519 33.730 32.500 -0.483 0.000 1.068 159 K HN 0.536 nan 8.250 nan 0.000 0.470 160 A N 1.909 124.541 122.820 -0.314 0.000 2.583 160 A HA 0.544 4.864 4.320 -0.001 0.000 0.298 160 A C -0.157 177.269 177.584 -0.263 0.000 1.055 160 A CA -0.528 51.344 52.037 -0.275 0.000 0.714 160 A CB 1.320 20.209 19.000 -0.185 0.000 1.277 160 A HN 0.785 nan 8.150 nan 0.000 0.406 161 G N 0.079 108.604 108.800 -0.458 0.000 3.441 161 G HA2 0.533 4.493 3.960 -0.001 0.000 0.263 161 G HA3 0.533 4.493 3.960 -0.001 0.000 0.263 161 G C 0.245 174.452 174.900 -1.154 0.000 1.014 161 G CA 0.909 45.609 45.100 -0.667 0.000 0.833 161 G HN 1.951 nan 8.290 nan 0.000 0.514 162 S N -1.179 113.874 115.700 -1.079 0.000 2.588 162 S HA 0.573 5.043 4.470 -0.001 0.000 0.269 162 S C -2.460 171.975 174.600 -0.274 0.000 1.157 162 S CA -0.844 56.926 58.200 -0.717 0.000 0.824 162 S CB 2.294 65.304 63.200 -0.316 0.000 1.126 162 S HN -0.137 nan 8.310 nan 0.000 0.464 163 P HA -0.099 nan 4.420 nan 0.000 0.216 163 P C 0.884 178.252 177.300 0.114 0.000 1.150 163 P CA 1.511 64.733 63.100 0.203 0.000 0.837 163 P CB 0.020 31.856 31.700 0.227 0.000 0.786 164 E N 0.591 120.816 120.200 0.040 0.000 2.051 164 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 164 E C 2.181 178.792 176.600 0.019 0.000 0.991 164 E CA 1.340 57.757 56.400 0.028 0.000 0.799 164 E CB -0.756 28.944 29.700 0.000 0.000 0.748 164 E HN 0.430 nan 8.360 nan 0.000 0.449 165 E N 0.155 120.335 120.200 -0.033 0.000 2.077 165 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 165 E C 2.049 178.656 176.600 0.012 0.000 0.989 165 E CA 0.929 57.299 56.400 -0.050 0.000 0.800 165 E CB -0.172 29.441 29.700 -0.145 0.000 0.746 165 E HN 0.275 nan 8.360 nan 0.000 0.452 166 A N 1.500 124.368 122.820 0.080 0.000 1.883 166 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 166 A C 2.397 180.163 177.584 0.302 0.000 1.186 166 A CA 1.861 54.074 52.037 0.292 0.000 0.624 166 A CB -0.751 18.470 19.000 0.368 0.000 0.822 166 A HN 0.307 nan 8.150 nan 0.000 0.444 167 A N -0.444 122.494 122.820 0.197 0.000 1.902 167 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 167 A C 1.982 179.623 177.584 0.095 0.000 1.181 167 A CA 2.164 54.291 52.037 0.152 0.000 0.623 167 A CB -0.484 18.588 19.000 0.120 0.000 0.818 167 A HN 0.551 nan 8.150 nan 0.000 0.443 168 E N -0.781 119.464 120.200 0.075 0.000 2.077 168 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 168 E C 1.614 178.231 176.600 0.028 0.000 0.989 168 E CA 1.367 57.792 56.400 0.042 0.000 0.800 168 E CB -0.494 29.226 29.700 0.034 0.000 0.746 168 E HN 0.517 nan 8.360 nan 0.000 0.452 169 F N 0.513 120.369 119.950 -0.158 0.000 2.134 169 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 169 F C 2.171 177.792 175.800 -0.299 0.000 1.097 169 F CA 1.451 59.275 58.000 -0.293 0.000 1.264 169 F CB -0.291 38.325 39.000 -0.639 0.000 1.001 169 F HN 0.137 nan 8.300 nan 0.000 0.479 170 I N -0.612 119.797 120.570 -0.268 0.000 2.830 170 I HA -0.181 3.988 4.170 -0.001 0.000 0.263 170 I C 1.835 177.789 176.117 -0.273 0.000 1.230 170 I CA 0.657 61.612 61.300 -0.575 0.000 1.480 170 I CB -0.037 37.798 38.000 -0.274 0.000 1.095 170 I HN 0.246 nan 8.210 nan 0.000 0.455 171 L N 0.404 121.551 121.223 -0.127 0.000 2.168 171 L HA 0.001 4.340 4.340 -0.001 0.000 0.203 171 L C 1.802 178.650 176.870 -0.038 0.000 1.078 171 L CA 1.756 56.571 54.840 -0.040 0.000 0.780 171 L CB -0.201 41.854 42.059 -0.007 0.000 0.939 171 L HN 0.027 nan 8.230 nan 0.000 0.451 172 K N -1.705 118.638 120.400 -0.094 0.000 2.567 172 K HA 0.308 4.627 4.320 -0.001 0.000 0.218 172 K C 0.874 177.361 176.600 -0.188 0.000 1.440 172 K CA 0.340 56.567 56.287 -0.099 0.000 0.995 172 K CB 0.572 33.038 32.500 -0.056 0.000 1.186 172 K HN 0.251 nan 8.250 nan 0.000 0.593 173 G N 0.950 109.538 108.800 -0.353 0.000 2.684 173 G HA2 0.358 4.318 3.960 -0.001 0.000 0.255 173 G HA3 0.358 4.318 3.960 -0.001 0.000 0.255 173 G C 0.800 175.250 174.900 -0.751 0.000 1.219 173 G CA 0.104 44.853 45.100 -0.586 0.000 0.901 173 G HN 0.200 nan 8.290 nan 0.000 0.548 174 G N 0.520 109.039 108.800 -0.468 0.000 2.606 174 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.497 174 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.497 174 G C 1.412 176.076 174.900 -0.393 0.000 1.309 174 G CA 1.332 46.284 45.100 -0.247 0.000 0.936 174 G HN 1.030 nan 8.290 nan 0.000 0.550 175 E N 0.286 120.192 120.200 -0.489 0.000 2.209 175 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 175 E C 2.329 178.254 176.600 -1.126 0.000 0.993 175 E CA 2.058 58.034 56.400 -0.707 0.000 0.819 175 E CB -0.477 28.841 29.700 -0.636 0.000 0.745 175 E HN 0.615 nan 8.360 nan 0.000 0.477 176 F N 1.792 121.381 119.950 -0.602 0.000 2.451 176 F HA 0.080 4.606 4.527 -0.001 0.000 0.299 176 F C 2.681 178.212 175.800 -0.450 0.000 1.101 176 F CA 0.723 58.452 58.000 -0.450 0.000 1.436 176 F CB -0.420 38.424 39.000 -0.259 0.000 1.074 176 F HN 0.092 nan 8.300 nan 0.000 0.553 177 A N 0.308 122.929 122.820 -0.333 0.000 1.972 177 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 177 A C 2.371 179.805 177.584 -0.249 0.000 1.169 177 A CA 1.514 53.416 52.037 -0.225 0.000 0.635 177 A CB -1.006 17.873 19.000 -0.202 0.000 0.810 177 A HN 0.301 nan 8.150 nan 0.000 0.446 178 A N -1.087 121.455 122.820 -0.464 0.000 2.119 178 A HA 0.316 4.635 4.320 -0.001 0.000 0.216 178 A C 0.243 177.685 177.584 -0.237 0.000 1.152 178 A CA 0.028 51.834 52.037 -0.384 0.000 0.708 178 A CB -0.396 18.327 19.000 -0.462 0.000 0.805 178 A HN 0.318 nan 8.150 nan 0.000 0.460 179 F N 1.914 121.877 119.950 0.022 0.000 2.445 179 F HA 0.327 4.854 4.527 -0.001 0.000 0.359 179 F C 1.389 177.273 175.800 0.140 0.000 1.101 179 F CA -0.659 57.391 58.000 0.085 0.000 1.177 179 F CB -0.028 39.020 39.000 0.080 0.000 1.110 179 F HN 0.089 nan 8.300 nan 0.000 0.522 180 T N -0.544 114.258 114.554 0.413 0.000 2.860 180 T HA 0.213 4.562 4.350 -0.001 0.000 0.299 180 T C -0.203 174.840 174.700 0.572 0.000 1.045 180 T CA -0.328 62.016 62.100 0.407 0.000 1.071 180 T CB 0.099 69.246 68.868 0.465 0.000 0.985 180 T HN 0.734 nan 8.240 nan 0.000 0.537 181 H N -1.624 117.572 119.070 0.210 0.000 2.819 181 H HA -0.066 4.490 4.556 -0.001 0.000 0.315 181 H C -2.761 172.684 175.328 0.195 0.000 1.242 181 H CA 0.456 56.618 56.048 0.191 0.000 1.157 181 H CB -2.395 27.497 29.762 0.216 0.000 1.451 181 H HN 0.567 nan 8.280 nan 0.000 0.430 182 P HA 0.097 nan 4.420 nan 0.000 0.271 182 P C 0.484 177.859 177.300 0.125 0.000 1.218 182 P CA -0.141 63.051 63.100 0.152 0.000 0.780 182 P CB 1.593 33.351 31.700 0.097 0.000 0.901 183 V N 0.276 120.259 119.914 0.114 0.000 3.102 183 V HA 0.243 4.363 4.120 -0.001 0.000 0.225 183 V C 0.656 176.792 176.094 0.070 0.000 1.301 183 V CA 0.972 63.330 62.300 0.096 0.000 1.308 183 V CB 0.703 32.599 31.823 0.121 0.000 1.129 183 V HN 0.656 nan 8.190 nan 0.000 0.502 184 T N -0.993 113.604 114.554 0.072 0.000 2.786 184 T HA 0.763 5.112 4.350 -0.001 0.000 0.316 184 T C -1.938 172.803 174.700 0.069 0.000 1.503 184 T CA 0.342 62.480 62.100 0.064 0.000 1.019 184 T CB 1.810 70.715 68.868 0.062 0.000 1.415 184 T HN 0.678 nan 8.240 nan 0.000 0.496 185 A N 1.000 123.865 122.820 0.075 0.000 2.602 185 A HA 1.049 5.368 4.320 -0.001 0.000 0.290 185 A C -1.112 176.544 177.584 0.120 0.000 1.114 185 A CA -0.168 51.925 52.037 0.093 0.000 0.683 185 A CB 1.312 20.345 19.000 0.055 0.000 1.281 185 A HN 1.794 nan 8.150 nan 0.000 0.416 186 A N -0.863 122.054 122.820 0.162 0.000 2.609 186 A HA 1.069 5.388 4.320 -0.001 0.000 0.291 186 A C -0.539 177.152 177.584 0.179 0.000 1.096 186 A CA 0.033 52.160 52.037 0.149 0.000 0.684 186 A CB 1.014 20.091 19.000 0.128 0.000 1.282 186 A HN 2.738 nan 8.150 nan 0.000 0.412 187 A N -0.749 122.175 122.820 0.172 0.000 2.610 187 A HA 0.986 5.305 4.320 -0.001 0.000 0.291 187 A C -0.750 176.974 177.584 0.233 0.000 1.086 187 A CA 0.021 52.189 52.037 0.219 0.000 0.677 187 A CB 0.912 20.074 19.000 0.270 0.000 1.278 187 A HN 2.610 nan 8.150 nan 0.000 0.414 188 A N 0.224 123.222 122.820 0.298 0.000 2.359 188 A HA 0.789 5.108 4.320 -0.001 0.000 0.303 188 A C -1.382 176.595 177.584 0.655 0.000 1.066 188 A CA -0.286 51.985 52.037 0.391 0.000 0.730 188 A CB 0.689 19.795 19.000 0.178 0.000 1.211 188 A HN 1.569 nan 8.150 nan 0.000 0.439 189 F N 2.389 122.626 119.950 0.479 0.000 2.546 189 F HA 0.670 5.197 4.527 -0.001 0.000 0.320 189 F C -0.345 175.450 175.800 -0.007 0.000 1.076 189 F CA -0.529 57.661 58.000 0.317 0.000 0.928 189 F CB 2.073 41.177 39.000 0.174 0.000 1.189 189 F HN 0.532 nan 8.300 nan 0.000 0.465 190 N N 3.116 121.384 118.700 -0.719 0.000 2.577 190 N HA 0.159 4.898 4.740 -0.001 0.000 0.275 190 N C -0.741 174.519 175.510 -0.416 0.000 1.091 190 N CA -0.485 52.108 53.050 -0.762 0.000 0.843 190 N CB 1.053 38.495 38.487 -1.743 0.000 1.295 190 N HN 0.691 nan 8.380 nan 0.000 0.530 191 D N 1.927 122.336 120.400 0.014 0.000 2.340 191 D HA 0.227 4.867 4.640 -0.001 0.000 0.220 191 D C 1.210 177.495 176.300 -0.026 0.000 1.039 191 D CA 0.592 54.667 54.000 0.125 0.000 0.866 191 D CB 0.087 41.006 40.800 0.199 0.000 0.913 191 D HN 0.699 nan 8.370 nan 0.000 0.523 192 G N 0.132 108.852 108.800 -0.133 0.000 2.336 192 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.194 192 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.194 192 G C 0.698 175.535 174.900 -0.104 0.000 0.999 192 G CA -0.096 44.933 45.100 -0.119 0.000 0.669 192 G HN 0.371 nan 8.290 nan 0.000 0.482 193 E N 0.543 120.690 120.200 -0.089 0.000 2.501 193 E HA 0.478 4.827 4.350 -0.001 0.000 0.200 193 E C 0.922 177.480 176.600 -0.071 0.000 1.016 193 E CA 0.322 56.687 56.400 -0.059 0.000 0.921 193 E CB 0.988 30.673 29.700 -0.025 0.000 1.034 193 E HN 1.335 nan 8.360 nan 0.000 0.468 194 G N 0.893 109.598 108.800 -0.159 0.000 2.392 194 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.677 194 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.677 194 G C -1.636 173.136 174.900 -0.213 0.000 1.334 194 G CA -1.222 43.783 45.100 -0.158 0.000 0.961 194 G HN 0.118 nan 8.290 nan 0.000 0.616 195 W N 1.285 122.608 121.300 0.039 0.000 2.287 195 W HA 0.581 5.241 4.660 0.000 0.000 0.313 195 W C 0.437 176.998 176.519 0.070 0.000 1.267 195 W CA -0.348 57.028 57.345 0.050 0.000 1.201 195 W CB 1.055 30.530 29.460 0.025 0.000 1.196 195 W HN 0.471 nan 8.180 nan 0.000 0.536 196 N N 3.522 122.428 118.700 0.343 0.000 2.272 196 N HA 0.553 5.292 4.740 -0.001 0.000 0.305 196 N C -1.016 174.650 175.510 0.259 0.000 1.103 196 N CA -0.746 52.448 53.050 0.241 0.000 0.791 196 N CB 1.947 40.542 38.487 0.181 0.000 1.356 196 N HN 0.190 nan 8.380 nan 0.000 0.486 197 L N 0.703 122.033 121.223 0.177 0.000 2.332 197 L HA 0.941 5.280 4.340 -0.001 0.000 0.269 197 L C 0.045 176.987 176.870 0.120 0.000 1.016 197 L CA -0.865 54.065 54.840 0.150 0.000 0.809 197 L CB 1.633 43.753 42.059 0.101 0.000 1.280 197 L HN 0.593 nan 8.230 nan 0.000 0.447 198 A N 0.266 123.154 122.820 0.113 0.000 2.597 198 A HA 0.733 5.052 4.320 -0.001 0.000 0.292 198 A C -0.806 176.829 177.584 0.086 0.000 1.057 198 A CA -0.386 51.705 52.037 0.090 0.000 0.674 198 A CB 1.855 20.910 19.000 0.091 0.000 1.278 198 A HN 0.679 nan 8.150 nan 0.000 0.416 199 T N -0.444 114.150 114.554 0.067 0.000 2.906 199 T HA 0.924 5.273 4.350 -0.001 0.000 0.295 199 T C -0.942 173.790 174.700 0.054 0.000 1.075 199 T CA -0.943 61.195 62.100 0.064 0.000 1.005 199 T CB 1.773 70.670 68.868 0.049 0.000 1.136 199 T HN 0.714 nan 8.240 nan 0.000 0.498 200 R N 1.402 121.934 120.500 0.054 0.000 2.548 200 R HA 0.490 4.829 4.340 -0.001 0.000 0.280 200 R C -0.945 175.378 176.300 0.038 0.000 1.061 200 R CA -0.624 55.501 56.100 0.042 0.000 0.915 200 R CB 2.156 32.481 30.300 0.042 0.000 1.210 200 R HN 0.743 nan 8.270 nan 0.000 0.442 201 E N 1.943 122.161 120.200 0.030 0.000 2.239 201 E HA 0.409 4.759 4.350 -0.001 0.000 0.261 201 E C 0.717 177.331 176.600 0.023 0.000 1.016 201 E CA -0.929 55.488 56.400 0.028 0.000 0.882 201 E CB 1.091 30.806 29.700 0.024 0.000 1.190 201 E HN 0.230 nan 8.360 nan 0.000 0.415 202 M N 0.000 119.614 119.600 0.023 0.000 2.572 202 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 202 M CA 0.000 55.310 55.300 0.017 0.000 0.988 202 M CB 0.000 32.611 32.600 0.018 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411