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 3gaa_1_E DATA FIRST_RESID 4 DATA SEQUENCE MIMVNKKASE SQVMELEKRN YNNPVVLCGF AGSTPTGVLA ASYIVETLGM DATA SEQUENCE HQVAHLISQH IPPVAVFVGG KLRHPFRIYA NNSNTVLVAM CEVPISSAHI DATA SEQUENCE YEISNTLMNW IDQVGASEIV IMEGSPANGI PEERPVFAVA EKPKLDKFKK DATA SEQUENCE AGIQPADSAI IAGMGGGILN ECLVRKITGL SFITPTSVDI PDPGAVLSII DATA SEQUENCE EAINKAYNLK IKTDLLEEQV KALDEQIKKI EEQYKELQEK QKE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.301 176.300 0.002 0.000 1.140 4 M CA 0.000 55.301 55.300 0.002 0.000 0.988 4 M CB 0.000 32.601 32.600 0.002 0.000 1.302 5 I N 0.420 120.991 120.570 0.001 0.000 6.945 5 I HA -0.197 3.973 4.170 -0.000 0.000 0.126 5 I C -0.298 175.820 176.117 0.001 0.000 1.748 5 I CA 1.343 62.644 61.300 0.001 0.000 2.254 5 I CB -1.853 36.148 38.000 0.001 0.000 3.408 5 I HN 0.793 nan 8.210 nan 0.000 0.230 6 M N -0.439 119.162 119.600 0.002 0.000 2.513 6 M HA 0.841 5.321 4.480 -0.000 0.000 0.250 6 M C 0.013 176.314 176.300 0.002 0.000 1.145 6 M CA -0.806 54.495 55.300 0.002 0.000 0.948 6 M CB 1.079 33.681 32.600 0.003 0.000 1.405 6 M HN -0.161 nan 8.290 nan 0.000 0.546 7 V N 1.075 120.990 119.914 0.002 0.000 2.524 7 V HA 0.342 4.462 4.120 -0.000 0.000 0.297 7 V C -1.199 174.896 176.094 0.002 0.000 1.035 7 V CA -0.714 61.587 62.300 0.001 0.000 0.867 7 V CB 1.424 33.248 31.823 0.001 0.000 1.004 7 V HN 0.845 nan 8.190 nan 0.000 0.426 8 N N 3.951 122.652 118.700 0.002 0.000 2.426 8 N HA 0.474 5.214 4.740 -0.000 0.000 0.275 8 N C -0.689 174.822 175.510 0.002 0.000 1.019 8 N CA -0.825 52.226 53.050 0.002 0.000 0.941 8 N CB 1.936 40.424 38.487 0.002 0.000 1.123 8 N HN 0.446 nan 8.380 nan 0.000 0.486 9 K N 1.672 122.073 120.400 0.003 0.000 2.090 9 K HA 0.202 4.522 4.320 -0.000 0.000 0.250 9 K C 0.920 177.521 176.600 0.002 0.000 1.004 9 K CA -0.512 55.777 56.287 0.002 0.000 0.919 9 K CB 0.725 33.227 32.500 0.003 0.000 1.045 9 K HN 0.236 nan 8.250 nan 0.000 0.471 10 K N 0.956 121.357 120.400 0.001 0.000 1.969 10 K HA -0.073 4.247 4.320 -0.000 0.000 0.220 10 K C 1.729 178.329 176.600 0.000 0.000 1.040 10 K CA 1.868 58.154 56.287 -0.001 0.000 0.981 10 K CB -1.065 31.433 32.500 -0.004 0.000 0.746 10 K HN 0.693 nan 8.250 nan 0.000 0.444 11 A N 1.140 123.960 122.820 0.000 0.000 2.285 11 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 11 A C 1.813 179.404 177.584 0.011 0.000 1.188 11 A CA 1.654 53.693 52.037 0.003 0.000 0.707 11 A CB -0.670 18.332 19.000 0.003 0.000 0.771 11 A HN 0.300 nan 8.150 nan 0.000 0.488 12 S N -0.213 115.494 115.700 0.011 0.000 2.524 12 S HA -0.027 4.443 4.470 -0.000 0.000 0.216 12 S C 1.588 176.198 174.600 0.017 0.000 0.987 12 S CA 0.414 58.624 58.200 0.017 0.000 0.909 12 S CB -0.077 63.131 63.200 0.014 0.000 0.781 12 S HN 0.769 nan 8.310 nan 0.000 0.521 13 E N 2.471 122.677 120.200 0.010 0.000 2.068 13 E HA -0.249 4.101 4.350 -0.000 0.000 0.207 13 E C 2.143 178.750 176.600 0.011 0.000 1.032 13 E CA 1.843 58.248 56.400 0.008 0.000 0.839 13 E CB -1.109 28.592 29.700 0.002 0.000 0.758 13 E HN 0.664 nan 8.360 nan 0.000 0.457 14 S N 0.594 116.303 115.700 0.016 0.000 2.440 14 S HA -0.215 4.255 4.470 -0.000 0.000 0.240 14 S C 1.967 176.582 174.600 0.025 0.000 1.014 14 S CA 1.404 59.616 58.200 0.020 0.000 0.980 14 S CB -0.027 63.194 63.200 0.034 0.000 0.775 14 S HN 0.149 nan 8.310 nan 0.000 0.499 15 Q N 0.656 120.475 119.800 0.032 0.000 2.141 15 Q HA 0.156 4.496 4.340 -0.000 0.000 0.194 15 Q C 2.303 178.318 176.000 0.024 0.000 0.975 15 Q CA 1.260 57.086 55.803 0.037 0.000 0.834 15 Q CB -0.745 28.020 28.738 0.046 0.000 0.916 15 Q HN 0.452 nan 8.270 nan 0.000 0.484 16 V N 0.914 120.839 119.914 0.018 0.000 2.688 16 V HA -0.215 3.905 4.120 -0.000 0.000 0.256 16 V C 1.835 177.935 176.094 0.008 0.000 1.084 16 V CA 1.471 63.779 62.300 0.012 0.000 1.103 16 V CB -0.177 31.651 31.823 0.009 0.000 0.688 16 V HN 0.290 nan 8.190 nan 0.000 0.480 17 M N -0.882 118.722 119.600 0.007 0.000 2.337 17 M HA 0.275 4.755 4.480 -0.000 0.000 0.256 17 M C 0.469 176.769 176.300 -0.001 0.000 1.075 17 M CA 0.151 55.452 55.300 0.002 0.000 1.024 17 M CB 0.376 32.976 32.600 0.001 0.000 1.429 17 M HN 0.172 nan 8.290 nan 0.000 0.497 18 E N 0.996 121.196 120.200 0.000 0.000 2.199 18 E HA -0.233 4.117 4.350 -0.000 0.000 0.208 18 E C -0.086 176.501 176.600 -0.022 0.000 1.310 18 E CA 0.711 57.104 56.400 -0.011 0.000 0.709 18 E CB -2.122 27.571 29.700 -0.011 0.000 1.127 18 E HN 0.643 nan 8.360 nan 0.000 0.354 19 L N -0.897 120.316 121.223 -0.016 0.000 3.083 19 L HA 0.300 4.640 4.340 -0.000 0.000 0.286 19 L C 1.141 178.005 176.870 -0.010 0.000 1.307 19 L CA -0.260 54.572 54.840 -0.014 0.000 0.897 19 L CB 0.556 42.612 42.059 -0.006 0.000 1.306 19 L HN -0.084 nan 8.230 nan 0.000 0.569 20 E N 1.089 121.271 120.200 -0.030 0.000 2.086 20 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 20 E C 2.177 178.796 176.600 0.031 0.000 0.975 20 E CA 2.017 58.405 56.400 -0.021 0.000 0.813 20 E CB 0.252 29.869 29.700 -0.139 0.000 0.768 20 E HN 0.492 nan 8.360 nan 0.000 0.457 21 K N 1.087 121.471 120.400 -0.027 0.000 2.218 21 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 21 K C 2.180 178.819 176.600 0.065 0.000 1.046 21 K CA 1.730 58.019 56.287 0.004 0.000 0.933 21 K CB -0.830 31.648 32.500 -0.038 0.000 0.728 21 K HN 0.183 nan 8.250 nan 0.000 0.454 22 R N 1.228 121.749 120.500 0.035 0.000 2.105 22 R HA -0.108 4.231 4.340 -0.000 0.000 0.239 22 R C 0.917 177.217 176.300 -0.001 0.000 1.135 22 R CA 1.723 57.832 56.100 0.014 0.000 0.967 22 R CB -0.098 30.203 30.300 0.000 0.000 0.861 22 R HN 0.748 nan 8.270 nan 0.000 0.442 23 N N -0.934 117.756 118.700 -0.017 0.000 2.376 23 N HA 0.015 4.755 4.740 -0.000 0.000 0.249 23 N C -1.275 173.987 175.510 -0.412 0.000 1.140 23 N CA 0.030 52.975 53.050 -0.174 0.000 0.870 23 N CB 0.093 38.456 38.487 -0.207 0.000 1.124 23 N HN 0.117 nan 8.380 nan 0.000 0.505 24 Y N -0.783 119.505 120.300 -0.020 0.000 2.562 24 Y HA 0.425 4.975 4.550 -0.000 0.000 0.345 24 Y C -0.404 175.488 175.900 -0.014 0.000 1.045 24 Y CA -1.340 56.753 58.100 -0.013 0.000 1.028 24 Y CB 1.605 40.040 38.460 -0.041 0.000 1.297 24 Y HN -0.092 nan 8.280 nan 0.000 0.463 25 N N 2.160 120.952 118.700 0.153 0.000 2.908 25 N HA 0.153 4.893 4.740 -0.000 0.000 0.316 25 N C -0.783 174.773 175.510 0.078 0.000 1.619 25 N CA -0.341 52.759 53.050 0.084 0.000 1.045 25 N CB -0.119 38.402 38.487 0.057 0.000 1.357 25 N HN 0.688 nan 8.380 nan 0.000 0.501 26 N N 0.028 118.771 118.700 0.071 0.000 2.780 26 N HA -0.105 4.635 4.740 -0.000 0.000 0.247 26 N C -2.704 172.824 175.510 0.031 0.000 1.076 26 N CA 0.143 53.215 53.050 0.037 0.000 0.688 26 N CB -0.328 38.179 38.487 0.034 0.000 0.957 26 N HN 0.310 nan 8.380 nan 0.000 0.551 27 P HA 0.146 nan 4.420 nan 0.000 0.274 27 P C -0.123 177.172 177.300 -0.009 0.000 1.237 27 P CA -0.269 62.845 63.100 0.023 0.000 0.793 27 P CB 1.143 32.862 31.700 0.031 0.000 0.977 28 V N 2.562 122.458 119.914 -0.029 0.000 2.509 28 V HA 0.182 4.302 4.120 -0.000 0.000 0.284 28 V C -0.284 175.758 176.094 -0.086 0.000 1.047 28 V CA -0.468 61.772 62.300 -0.100 0.000 0.952 28 V CB 1.360 33.040 31.823 -0.238 0.000 0.988 28 V HN 0.212 nan 8.190 nan 0.000 0.469 29 V N 8.067 127.935 119.914 -0.076 0.000 2.357 29 V HA 0.448 4.568 4.120 -0.000 0.000 0.284 29 V C -0.132 175.931 176.094 -0.052 0.000 1.018 29 V CA -0.511 61.772 62.300 -0.029 0.000 0.841 29 V CB 1.390 33.229 31.823 0.025 0.000 0.991 29 V HN 0.681 nan 8.190 nan 0.000 0.437 30 L N 4.507 125.698 121.223 -0.054 0.000 2.307 30 L HA 0.616 4.956 4.340 -0.000 0.000 0.282 30 L C -0.434 176.391 176.870 -0.075 0.000 1.051 30 L CA -0.204 54.599 54.840 -0.061 0.000 0.804 30 L CB 1.461 43.485 42.059 -0.058 0.000 1.197 30 L HN 0.563 nan 8.230 nan 0.000 0.431 31 C N 1.935 121.175 119.300 -0.101 0.000 2.507 31 C HA 0.886 5.346 4.460 -0.000 0.000 0.319 31 C C 0.527 175.280 174.990 -0.395 0.000 1.208 31 C CA -0.717 58.138 59.018 -0.271 0.000 1.619 31 C CB 1.218 28.869 27.740 -0.148 0.000 2.230 31 C HN 0.952 nan 8.230 nan 0.000 0.492 32 G N 1.980 110.346 108.800 -0.725 0.000 2.739 32 G HA2 0.742 4.702 3.960 -0.000 0.000 0.291 32 G HA3 0.742 4.702 3.960 -0.000 0.000 0.291 32 G C -1.317 173.056 174.900 -0.880 0.000 1.478 32 G CA -0.155 44.602 45.100 -0.571 0.000 1.062 32 G HN 0.478 nan 8.290 nan 0.000 0.532 33 F N 0.991 120.899 119.950 -0.070 0.000 2.598 33 F HA 0.737 5.264 4.527 -0.000 0.000 0.327 33 F C 0.609 176.371 175.800 -0.062 0.000 1.057 33 F CA -1.213 56.729 58.000 -0.097 0.000 0.957 33 F CB 2.326 41.285 39.000 -0.067 0.000 1.278 33 F HN 0.586 nan 8.300 nan 0.000 0.484 34 A N 1.018 123.917 122.820 0.131 0.000 2.343 34 A HA 0.649 4.969 4.320 -0.000 0.000 0.305 34 A C 0.273 177.907 177.584 0.084 0.000 1.308 34 A CA 0.417 52.490 52.037 0.060 0.000 0.949 34 A CB -0.715 18.290 19.000 0.008 0.000 1.148 34 A HN 0.955 nan 8.150 nan 0.000 0.545 35 G N 0.430 109.277 108.800 0.079 0.000 3.356 35 G HA2 0.387 4.347 3.960 -0.000 0.000 0.178 35 G HA3 0.387 4.347 3.960 -0.000 0.000 0.178 35 G C 1.119 176.053 174.900 0.056 0.000 1.130 35 G CA 0.521 45.664 45.100 0.072 0.000 0.800 35 G HN 1.086 nan 8.290 nan 0.000 0.669 36 S N -0.939 114.790 115.700 0.049 0.000 2.561 36 S HA 0.222 4.692 4.470 -0.000 0.000 0.225 36 S C 0.839 175.459 174.600 0.034 0.000 0.977 36 S CA 1.188 59.411 58.200 0.039 0.000 0.926 36 S CB -0.479 62.740 63.200 0.032 0.000 0.769 36 S HN 1.292 nan 8.310 nan 0.000 0.533 37 T N -1.439 113.136 114.554 0.036 0.000 2.956 37 T HA 0.565 4.915 4.350 -0.000 0.000 0.312 37 T C -2.977 171.739 174.700 0.026 0.000 1.151 37 T CA -1.379 60.737 62.100 0.028 0.000 1.024 37 T CB 2.001 70.884 68.868 0.026 0.000 1.140 37 T HN -0.093 nan 8.240 nan 0.000 0.473 38 P HA 0.082 nan 4.420 nan 0.000 0.249 38 P C 1.488 178.786 177.300 -0.002 0.000 1.229 38 P CA 0.479 63.582 63.100 0.006 0.000 0.788 38 P CB -0.094 31.606 31.700 0.000 0.000 1.072 39 T N -1.440 113.116 114.554 0.002 0.000 2.788 39 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 39 T C 2.040 176.735 174.700 -0.009 0.000 1.044 39 T CA 1.893 63.990 62.100 -0.006 0.000 1.139 39 T CB -1.313 67.555 68.868 -0.001 0.000 0.867 39 T HN 0.094 nan 8.240 nan 0.000 0.454 40 G N 1.355 110.154 108.800 -0.002 0.000 2.491 40 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 40 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 40 G C 1.814 176.669 174.900 -0.075 0.000 1.180 40 G CA 1.904 46.988 45.100 -0.026 0.000 0.774 40 G HN 0.825 nan 8.290 nan 0.000 0.562 41 V N -0.986 118.884 119.914 -0.073 0.000 2.548 41 V HA 0.055 4.175 4.120 -0.000 0.000 0.249 41 V C 2.732 178.789 176.094 -0.061 0.000 1.055 41 V CA 1.368 63.611 62.300 -0.094 0.000 1.065 41 V CB -0.552 31.224 31.823 -0.079 0.000 0.681 41 V HN 0.291 nan 8.190 nan 0.000 0.462 42 L N 0.720 121.920 121.223 -0.038 0.000 2.056 42 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 42 L C 3.015 179.886 176.870 0.002 0.000 1.078 42 L CA 1.651 56.478 54.840 -0.022 0.000 0.749 42 L CB -0.813 41.229 42.059 -0.029 0.000 0.901 42 L HN 0.395 nan 8.230 nan 0.000 0.433 43 A N -0.007 122.809 122.820 -0.007 0.000 1.858 43 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 43 A C 2.522 180.123 177.584 0.029 0.000 1.190 43 A CA 1.863 53.915 52.037 0.024 0.000 0.617 43 A CB -0.882 18.122 19.000 0.008 0.000 0.827 43 A HN 0.397 nan 8.150 nan 0.000 0.443 44 A N -0.717 122.080 122.820 -0.038 0.000 1.908 44 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 44 A C 2.462 179.984 177.584 -0.103 0.000 1.181 44 A CA 2.219 54.205 52.037 -0.085 0.000 0.627 44 A CB -0.897 18.019 19.000 -0.140 0.000 0.818 44 A HN 0.458 nan 8.150 nan 0.000 0.445 45 S N -2.088 113.564 115.700 -0.080 0.000 2.383 45 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 45 S C 1.767 176.328 174.600 -0.065 0.000 1.026 45 S CA 1.214 59.352 58.200 -0.104 0.000 0.981 45 S CB -0.531 62.632 63.200 -0.062 0.000 0.818 45 S HN 0.681 nan 8.310 nan 0.000 0.472 46 Y N 2.121 122.355 120.300 -0.110 0.000 2.114 46 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 46 Y C 2.214 178.055 175.900 -0.099 0.000 1.143 46 Y CA 1.715 59.760 58.100 -0.091 0.000 1.135 46 Y CB -0.325 38.093 38.460 -0.069 0.000 0.980 46 Y HN 0.288 nan 8.280 nan 0.000 0.499 47 I N -0.381 120.128 120.570 -0.102 0.000 2.286 47 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 47 I C 1.850 177.823 176.117 -0.240 0.000 1.115 47 I CA 1.546 62.735 61.300 -0.185 0.000 1.392 47 I CB -0.975 36.993 38.000 -0.053 0.000 1.065 47 I HN 0.113 nan 8.210 nan 0.000 0.418 48 V N 1.017 120.775 119.914 -0.260 0.000 2.407 48 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 48 V C 2.733 178.637 176.094 -0.316 0.000 1.055 48 V CA 2.115 64.202 62.300 -0.356 0.000 1.049 48 V CB -1.024 30.424 31.823 -0.624 0.000 0.662 48 V HN 0.518 nan 8.190 nan 0.000 0.455 49 E N 0.435 120.454 120.200 -0.302 0.000 2.028 49 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 49 E C 2.558 178.999 176.600 -0.266 0.000 0.984 49 E CA 1.977 58.225 56.400 -0.253 0.000 0.800 49 E CB -0.350 29.219 29.700 -0.218 0.000 0.758 49 E HN 0.712 nan 8.360 nan 0.000 0.448 50 T N -0.772 113.535 114.554 -0.411 0.000 2.857 50 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 50 T C 2.082 176.649 174.700 -0.222 0.000 1.048 50 T CA 0.677 62.553 62.100 -0.374 0.000 1.139 50 T CB -0.301 68.191 68.868 -0.627 0.000 0.874 50 T HN 0.082 nan 8.240 nan 0.000 0.455 51 L N 0.822 121.925 121.223 -0.200 0.000 2.610 51 L HA 0.279 4.619 4.340 -0.000 0.000 0.232 51 L C 1.991 178.812 176.870 -0.082 0.000 1.149 51 L CA 0.500 55.271 54.840 -0.115 0.000 0.872 51 L CB -0.782 41.220 42.059 -0.096 0.000 0.992 51 L HN 0.649 nan 8.230 nan 0.000 0.447 52 G N 0.512 109.252 108.800 -0.099 0.000 2.198 52 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 52 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 52 G C 0.338 175.232 174.900 -0.009 0.000 1.025 52 G CA 0.023 45.094 45.100 -0.049 0.000 0.769 52 G HN 0.275 nan 8.290 nan 0.000 0.507 53 M N 1.188 120.751 119.600 -0.061 0.000 2.252 53 M HA 0.262 4.742 4.480 -0.000 0.000 0.321 53 M C 1.255 177.602 176.300 0.079 0.000 1.070 53 M CA 0.353 55.622 55.300 -0.051 0.000 1.143 53 M CB 0.200 32.740 32.600 -0.101 0.000 1.498 53 M HN 0.508 nan 8.290 nan 0.000 0.445 54 H N 0.285 119.466 119.070 0.186 0.000 2.616 54 H HA 0.390 4.946 4.556 -0.000 0.000 0.353 54 H C -1.171 174.286 175.328 0.214 0.000 1.170 54 H CA -1.112 55.052 56.048 0.193 0.000 1.212 54 H CB 0.862 30.676 29.762 0.087 0.000 1.653 54 H HN 0.675 nan 8.280 nan 0.000 0.537 55 Q N 0.585 120.465 119.800 0.134 0.000 2.354 55 Q HA 0.287 4.627 4.340 -0.000 0.000 0.244 55 Q C -0.640 175.295 176.000 -0.108 0.000 0.969 55 Q CA -0.284 55.314 55.803 -0.341 0.000 0.885 55 Q CB 1.291 29.785 28.738 -0.405 0.000 1.241 55 Q HN 0.533 nan 8.270 nan 0.000 0.461 56 V N 1.319 121.108 119.914 -0.207 0.000 3.221 56 V HA 0.519 4.639 4.120 -0.000 0.000 0.254 56 V C -0.720 175.330 176.094 -0.073 0.000 1.586 56 V CA 0.784 63.091 62.300 0.012 0.000 1.074 56 V CB 1.215 33.141 31.823 0.173 0.000 0.912 56 V HN 0.838 nan 8.190 nan 0.000 0.426 57 A N -1.191 121.442 122.820 -0.311 0.000 2.610 57 A HA 0.795 5.114 4.320 -0.000 0.000 0.291 57 A C -1.459 175.785 177.584 -0.567 0.000 1.086 57 A CA -0.533 51.271 52.037 -0.388 0.000 0.677 57 A CB 1.191 19.860 19.000 -0.552 0.000 1.278 57 A HN 0.311 nan 8.150 nan 0.000 0.414 58 H N -0.564 118.308 119.070 -0.331 0.000 2.737 58 H HA 0.677 5.233 4.556 -0.000 0.000 0.358 58 H C -1.233 173.851 175.328 -0.407 0.000 1.187 58 H CA -0.560 55.279 56.048 -0.348 0.000 1.221 58 H CB 1.977 31.450 29.762 -0.483 0.000 1.799 58 H HN 0.611 nan 8.280 nan 0.000 0.568 59 L N 2.328 123.406 121.223 -0.241 0.000 2.343 59 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 59 L C -1.410 175.311 176.870 -0.249 0.000 0.996 59 L CA -0.805 53.785 54.840 -0.416 0.000 0.831 59 L CB 0.662 42.180 42.059 -0.902 0.000 1.232 59 L HN 0.294 nan 8.230 nan 0.000 0.413 60 I N 4.247 124.702 120.570 -0.192 0.000 2.336 60 I HA 0.642 4.812 4.170 -0.000 0.000 0.292 60 I C -0.086 175.973 176.117 -0.096 0.000 0.991 60 I CA 0.085 61.321 61.300 -0.106 0.000 1.227 60 I CB 1.594 39.524 38.000 -0.117 0.000 1.366 60 I HN 0.617 nan 8.210 nan 0.000 0.466 61 S N 4.753 120.414 115.700 -0.065 0.000 2.578 61 S HA 0.181 4.651 4.470 -0.000 0.000 0.285 61 S C 0.173 174.686 174.600 -0.145 0.000 1.126 61 S CA -0.594 57.544 58.200 -0.103 0.000 0.878 61 S CB 1.066 64.215 63.200 -0.085 0.000 1.091 61 S HN 0.677 nan 8.310 nan 0.000 0.450 62 Q N 1.426 121.064 119.800 -0.269 0.000 2.364 62 Q HA -0.089 4.251 4.340 -0.000 0.000 0.209 62 Q C 0.394 176.102 176.000 -0.487 0.000 0.977 62 Q CA 1.581 57.151 55.803 -0.387 0.000 0.885 62 Q CB -0.153 28.271 28.738 -0.523 0.000 0.941 62 Q HN 0.888 nan 8.270 nan 0.000 0.464 63 H N -1.239 117.732 119.070 -0.165 0.000 2.549 63 H HA 0.282 4.838 4.556 -0.000 0.000 0.279 63 H C -0.353 174.885 175.328 -0.150 0.000 1.018 63 H CA -0.517 55.343 56.048 -0.315 0.000 1.175 63 H CB 0.602 30.066 29.762 -0.497 0.000 1.485 63 H HN 0.103 nan 8.280 nan 0.000 0.543 64 I N 2.669 123.244 120.570 0.008 0.000 2.395 64 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 64 I C -2.062 174.061 176.117 0.010 0.000 1.023 64 I CA -2.348 58.983 61.300 0.051 0.000 1.350 64 I CB 1.102 39.152 38.000 0.084 0.000 1.409 64 I HN -0.094 nan 8.210 nan 0.000 0.507 65 P HA -0.020 nan 4.420 nan 0.000 0.261 65 P C -2.283 175.012 177.300 -0.008 0.000 1.173 65 P CA -0.654 62.477 63.100 0.051 0.000 0.760 65 P CB -0.222 31.515 31.700 0.063 0.000 0.783 66 P HA 0.097 nan 4.420 nan 0.000 0.212 66 P C -0.686 176.598 177.300 -0.026 0.000 1.816 66 P CA 0.180 63.262 63.100 -0.031 0.000 0.944 66 P CB 0.250 31.938 31.700 -0.021 0.000 1.896 67 V N 1.146 121.033 119.914 -0.045 0.000 2.555 67 V HA 0.617 4.737 4.120 -0.000 0.000 0.302 67 V C 0.317 176.368 176.094 -0.071 0.000 1.038 67 V CA -0.949 61.339 62.300 -0.021 0.000 0.887 67 V CB 2.028 33.865 31.823 0.024 0.000 0.991 67 V HN 0.311 nan 8.190 nan 0.000 0.434 68 A N 4.118 126.915 122.820 -0.039 0.000 2.310 68 A HA 0.719 5.039 4.320 -0.000 0.000 0.299 68 A C -0.346 177.250 177.584 0.021 0.000 1.147 68 A CA -0.327 51.693 52.037 -0.028 0.000 0.818 68 A CB 1.355 20.340 19.000 -0.024 0.000 1.096 68 A HN 1.104 nan 8.150 nan 0.000 0.495 69 V N 2.794 122.739 119.914 0.051 0.000 2.481 69 V HA 0.696 4.816 4.120 -0.000 0.000 0.286 69 V C -0.436 175.798 176.094 0.233 0.000 1.042 69 V CA -0.227 62.136 62.300 0.105 0.000 0.928 69 V CB 1.259 33.116 31.823 0.057 0.000 0.986 69 V HN 0.927 nan 8.190 nan 0.000 0.462 70 F N 5.125 125.084 119.950 0.015 0.000 2.825 70 F HA 0.464 4.991 4.527 -0.000 0.000 0.322 70 F C 0.326 176.137 175.800 0.019 0.000 1.127 70 F CA -0.328 57.684 58.000 0.020 0.000 1.164 70 F CB 0.365 39.376 39.000 0.019 0.000 1.101 70 F HN 0.431 nan 8.300 nan 0.000 0.529 71 V N 1.082 120.993 119.914 -0.004 0.000 2.901 71 V HA 0.287 4.407 4.120 -0.000 0.000 0.307 71 V C 1.407 177.390 176.094 -0.185 0.000 1.084 71 V CA 1.652 63.899 62.300 -0.088 0.000 1.184 71 V CB 0.723 32.531 31.823 -0.025 0.000 0.941 71 V HN 0.733 nan 8.190 nan 0.000 0.493 72 G N 3.887 112.573 108.800 -0.190 0.000 2.212 72 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.267 72 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.267 72 G C 1.374 176.083 174.900 -0.318 0.000 1.002 72 G CA 0.988 45.971 45.100 -0.195 0.000 0.729 72 G HN 2.531 nan 8.290 nan 0.000 0.517 73 G N -0.711 107.694 108.800 -0.658 0.000 2.196 73 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.268 73 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.268 73 G C 0.460 175.045 174.900 -0.526 0.000 0.975 73 G CA 1.704 46.221 45.100 -0.972 0.000 0.648 73 G HN 1.875 nan 8.290 nan 0.000 0.538 74 K N -0.130 120.110 120.400 -0.267 0.000 2.211 74 K HA 0.706 5.026 4.320 -0.000 0.000 0.275 74 K C -0.443 176.255 176.600 0.164 0.000 1.024 74 K CA -1.170 55.118 56.287 0.002 0.000 0.887 74 K CB 2.198 34.705 32.500 0.011 0.000 1.084 74 K HN 0.245 nan 8.250 nan 0.000 0.463 75 L N 4.302 125.714 121.223 0.315 0.000 2.264 75 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 75 L C -1.101 175.894 176.870 0.209 0.000 1.044 75 L CA 0.105 55.162 54.840 0.361 0.000 0.807 75 L CB 0.546 42.773 42.059 0.280 0.000 1.192 75 L HN 0.852 nan 8.230 nan 0.000 0.425 76 R N 2.558 123.172 120.500 0.190 0.000 2.752 76 R HA 0.475 4.815 4.340 -0.000 0.000 0.271 76 R C -0.879 175.529 176.300 0.181 0.000 1.026 76 R CA -0.816 55.397 56.100 0.188 0.000 0.901 76 R CB 0.130 30.550 30.300 0.200 0.000 1.243 76 R HN 0.580 nan 8.270 nan 0.000 0.463 77 H N 2.353 121.493 119.070 0.116 0.000 2.629 77 H HA 0.191 4.747 4.556 -0.000 0.000 0.357 77 H C -1.486 173.919 175.328 0.129 0.000 1.121 77 H CA -1.798 54.297 56.048 0.078 0.000 1.406 77 H CB 1.569 31.321 29.762 -0.017 0.000 1.456 77 H HN 0.401 nan 8.280 nan 0.000 0.579 78 P HA -0.062 nan 4.420 nan 0.000 0.225 78 P C -0.086 177.304 177.300 0.150 0.000 1.156 78 P CA 0.655 63.740 63.100 -0.025 0.000 0.787 78 P CB 0.308 31.918 31.700 -0.150 0.000 0.802 79 F N 1.597 121.715 119.950 0.281 0.000 2.434 79 F HA 0.463 4.990 4.527 -0.000 0.000 0.355 79 F C 0.165 176.094 175.800 0.214 0.000 1.115 79 F CA -1.302 56.846 58.000 0.246 0.000 1.010 79 F CB 0.950 40.087 39.000 0.229 0.000 1.234 79 F HN -0.345 nan 8.300 nan 0.000 0.439 80 R N 5.576 126.283 120.500 0.345 0.000 2.750 80 R HA 0.684 5.024 4.340 -0.000 0.000 0.281 80 R C -1.245 175.015 176.300 -0.065 0.000 0.972 80 R CA -0.955 55.164 56.100 0.031 0.000 0.912 80 R CB 2.447 32.704 30.300 -0.072 0.000 1.187 80 R HN 0.382 nan 8.270 nan 0.000 0.464 81 I N 2.433 122.816 120.570 -0.312 0.000 2.433 81 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 81 I C -0.681 175.217 176.117 -0.366 0.000 1.001 81 I CA -0.766 60.379 61.300 -0.258 0.000 1.119 81 I CB 1.100 38.877 38.000 -0.372 0.000 1.289 81 I HN 0.539 nan 8.210 nan 0.000 0.438 82 Y N 3.110 123.359 120.300 -0.084 0.000 2.549 82 Y HA 0.765 5.315 4.550 -0.000 0.000 0.339 82 Y C 0.309 176.148 175.900 -0.103 0.000 1.053 82 Y CA -0.736 57.300 58.100 -0.107 0.000 1.105 82 Y CB 2.268 40.658 38.460 -0.117 0.000 1.258 82 Y HN 0.704 nan 8.280 nan 0.000 0.478 83 A N 1.700 124.469 122.820 -0.086 0.000 2.454 83 A HA 0.493 4.813 4.320 -0.000 0.000 0.302 83 A C -0.896 176.497 177.584 -0.318 0.000 1.079 83 A CA -1.066 50.891 52.037 -0.134 0.000 0.731 83 A CB 0.931 19.926 19.000 -0.008 0.000 1.299 83 A HN 0.901 nan 8.150 nan 0.000 0.413 84 N N 0.284 118.925 118.700 -0.098 0.000 2.354 84 N HA 0.041 4.781 4.740 -0.000 0.000 0.246 84 N C 0.293 175.868 175.510 0.109 0.000 1.285 84 N CA -0.203 52.833 53.050 -0.024 0.000 0.925 84 N CB 0.548 39.045 38.487 0.017 0.000 1.174 84 N HN 0.700 nan 8.380 nan 0.000 0.478 85 N N -0.705 118.101 118.700 0.177 0.000 2.309 85 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 85 N C 0.627 176.213 175.510 0.126 0.000 1.018 85 N CA 0.778 53.958 53.050 0.217 0.000 0.876 85 N CB 0.074 38.635 38.487 0.123 0.000 0.972 85 N HN 0.485 nan 8.380 nan 0.000 0.434 86 S N 0.777 116.531 115.700 0.090 0.000 2.650 86 S HA 0.062 4.532 4.470 -0.000 0.000 0.219 86 S C 0.058 174.703 174.600 0.074 0.000 0.960 86 S CA -0.192 58.046 58.200 0.064 0.000 0.925 86 S CB -0.175 63.057 63.200 0.053 0.000 0.775 86 S HN 0.311 nan 8.310 nan 0.000 0.525 87 N N 2.079 120.843 118.700 0.107 0.000 2.702 87 N HA -0.165 4.575 4.740 -0.000 0.000 0.261 87 N C 0.443 176.056 175.510 0.172 0.000 0.965 87 N CA 1.239 54.389 53.050 0.165 0.000 0.795 87 N CB -1.048 37.489 38.487 0.083 0.000 0.909 87 N HN 0.733 nan 8.380 nan 0.000 0.546 88 T N -4.825 109.797 114.554 0.113 0.000 2.985 88 T HA 0.265 4.615 4.350 -0.000 0.000 0.254 88 T C 0.549 175.285 174.700 0.060 0.000 1.021 88 T CA -0.006 62.145 62.100 0.085 0.000 0.957 88 T CB 0.914 69.821 68.868 0.066 0.000 1.047 88 T HN -0.002 nan 8.240 nan 0.000 0.511 89 V N 2.468 122.415 119.914 0.055 0.000 2.577 89 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 89 V C -0.699 175.418 176.094 0.037 0.000 1.042 89 V CA -1.036 61.277 62.300 0.022 0.000 0.872 89 V CB 2.045 33.870 31.823 0.002 0.000 0.998 89 V HN 0.360 nan 8.190 nan 0.000 0.423 90 L N 4.346 125.589 121.223 0.032 0.000 2.334 90 L HA 0.742 5.082 4.340 -0.000 0.000 0.272 90 L C -0.750 176.138 176.870 0.030 0.000 1.020 90 L CA -1.031 53.844 54.840 0.058 0.000 0.812 90 L CB 2.202 44.320 42.059 0.099 0.000 1.264 90 L HN 0.328 nan 8.230 nan 0.000 0.439 91 V N 1.565 121.511 119.914 0.053 0.000 2.378 91 V HA 0.531 4.651 4.120 -0.000 0.000 0.288 91 V C 0.136 176.259 176.094 0.049 0.000 1.016 91 V CA -0.562 61.751 62.300 0.021 0.000 0.840 91 V CB 1.546 33.361 31.823 -0.014 0.000 0.994 91 V HN 0.846 nan 8.190 nan 0.000 0.431 92 A N 7.586 130.399 122.820 -0.011 0.000 2.260 92 A HA 0.918 5.238 4.320 -0.000 0.000 0.308 92 A C -0.283 177.148 177.584 -0.255 0.000 1.254 92 A CA -0.445 51.581 52.037 -0.019 0.000 0.874 92 A CB 0.617 19.673 19.000 0.094 0.000 1.153 92 A HN 1.059 nan 8.150 nan 0.000 0.527 93 M N 1.991 121.416 119.600 -0.292 0.000 2.550 93 M HA 0.753 5.233 4.480 -0.000 0.000 0.292 93 M C -1.480 174.420 176.300 -0.668 0.000 1.221 93 M CA -0.578 54.434 55.300 -0.480 0.000 0.873 93 M CB 2.079 34.539 32.600 -0.234 0.000 1.727 93 M HN 0.630 nan 8.290 nan 0.000 0.459 94 C N 2.158 121.094 119.300 -0.606 0.000 2.551 94 C HA 0.451 4.911 4.460 -0.000 0.000 0.332 94 C C 0.550 175.417 174.990 -0.205 0.000 1.139 94 C CA -0.140 58.572 59.018 -0.512 0.000 1.328 94 C CB 1.974 29.335 27.740 -0.632 0.000 1.903 94 C HN 1.131 nan 8.230 nan 0.000 0.459 95 E N 2.371 122.488 120.200 -0.139 0.000 2.447 95 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 95 E C 0.486 177.020 176.600 -0.110 0.000 1.028 95 E CA 0.510 56.853 56.400 -0.094 0.000 0.876 95 E CB 0.641 30.305 29.700 -0.059 0.000 0.885 95 E HN 0.685 nan 8.360 nan 0.000 0.500 96 V N -1.385 118.441 119.914 -0.147 0.000 2.769 96 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 96 V C -2.824 173.171 176.094 -0.164 0.000 1.061 96 V CA -3.200 58.942 62.300 -0.263 0.000 0.931 96 V CB 1.521 33.055 31.823 -0.482 0.000 1.010 96 V HN -0.221 nan 8.190 nan 0.000 0.433 97 P HA 0.254 nan 4.420 nan 0.000 0.265 97 P C -0.594 176.728 177.300 0.038 0.000 1.187 97 P CA 0.483 63.585 63.100 0.003 0.000 0.766 97 P CB 0.256 32.016 31.700 0.099 0.000 0.820 98 I N 1.636 122.246 120.570 0.067 0.000 2.321 98 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 98 I C 0.840 177.026 176.117 0.116 0.000 0.998 98 I CA -0.521 60.838 61.300 0.097 0.000 1.227 98 I CB 1.222 39.263 38.000 0.069 0.000 1.368 98 I HN 0.310 nan 8.210 nan 0.000 0.466 99 S N 4.020 119.828 115.700 0.181 0.000 2.560 99 S HA -0.019 4.451 4.470 -0.000 0.000 0.284 99 S C 1.456 176.101 174.600 0.075 0.000 1.327 99 S CA 0.087 58.380 58.200 0.155 0.000 1.055 99 S CB 1.039 64.369 63.200 0.216 0.000 0.868 99 S HN 0.789 nan 8.310 nan 0.000 0.506 100 S N 3.561 119.265 115.700 0.007 0.000 2.474 100 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 100 S C 1.876 176.398 174.600 -0.130 0.000 0.997 100 S CA 0.686 58.862 58.200 -0.039 0.000 0.949 100 S CB -0.872 62.310 63.200 -0.029 0.000 0.766 100 S HN 1.162 nan 8.310 nan 0.000 0.517 101 A N 0.793 123.449 122.820 -0.273 0.000 2.172 101 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 101 A C 1.464 178.623 177.584 -0.707 0.000 1.154 101 A CA 1.290 53.012 52.037 -0.525 0.000 0.701 101 A CB -0.638 17.928 19.000 -0.723 0.000 0.789 101 A HN 0.836 nan 8.150 nan 0.000 0.465 102 H N -2.064 116.973 119.070 -0.054 0.000 3.058 102 H HA 0.347 4.903 4.556 -0.000 0.000 0.266 102 H C 1.414 176.737 175.328 -0.009 0.000 1.135 102 H CA -0.300 55.704 56.048 -0.073 0.000 1.174 102 H CB 0.161 29.868 29.762 -0.092 0.000 1.581 102 H HN 0.341 nan 8.280 nan 0.000 0.553 103 I N 0.447 121.047 120.570 0.050 0.000 2.181 103 I HA -0.426 3.744 4.170 -0.000 0.000 0.247 103 I C 2.101 178.242 176.117 0.041 0.000 1.081 103 I CA 1.942 63.254 61.300 0.020 0.000 1.340 103 I CB -0.276 37.724 38.000 0.001 0.000 1.036 103 I HN 0.367 nan 8.210 nan 0.000 0.417 104 Y N 1.364 121.650 120.300 -0.024 0.000 2.184 104 Y HA -0.274 4.276 4.550 -0.000 0.000 0.290 104 Y C 2.661 178.566 175.900 0.008 0.000 1.129 104 Y CA 2.082 60.174 58.100 -0.014 0.000 1.144 104 Y CB -0.141 38.306 38.460 -0.023 0.000 0.995 104 Y HN 0.195 nan 8.280 nan 0.000 0.513 105 E N 0.030 120.290 120.200 0.099 0.000 2.051 105 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 105 E C 1.880 178.464 176.600 -0.026 0.000 0.991 105 E CA 1.863 58.292 56.400 0.048 0.000 0.799 105 E CB -0.234 29.565 29.700 0.165 0.000 0.748 105 E HN 0.413 nan 8.360 nan 0.000 0.449 106 I N 1.217 121.794 120.570 0.011 0.000 2.252 106 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 106 I C 2.372 178.447 176.117 -0.070 0.000 1.102 106 I CA 1.100 62.388 61.300 -0.019 0.000 1.385 106 I CB -1.420 36.600 38.000 0.033 0.000 1.064 106 I HN 0.100 nan 8.210 nan 0.000 0.414 107 S N 0.927 116.565 115.700 -0.102 0.000 2.383 107 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 107 S C 1.835 176.350 174.600 -0.141 0.000 1.026 107 S CA 1.527 59.662 58.200 -0.108 0.000 0.981 107 S CB -0.454 62.671 63.200 -0.124 0.000 0.818 107 S HN 0.487 nan 8.310 nan 0.000 0.472 108 N N 1.008 119.556 118.700 -0.253 0.000 2.216 108 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 108 N C 1.591 177.033 175.510 -0.115 0.000 1.017 108 N CA 1.694 54.593 53.050 -0.251 0.000 0.861 108 N CB -0.320 37.923 38.487 -0.406 0.000 0.986 108 N HN 0.249 nan 8.380 nan 0.000 0.428 109 T N 0.692 115.190 114.554 -0.093 0.000 2.777 109 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 109 T C 1.740 176.424 174.700 -0.027 0.000 1.040 109 T CA 0.822 62.888 62.100 -0.056 0.000 1.141 109 T CB -0.392 68.426 68.868 -0.083 0.000 0.868 109 T HN 0.125 nan 8.240 nan 0.000 0.444 110 L N 0.864 122.063 121.223 -0.040 0.000 2.012 110 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 110 L C 2.157 179.104 176.870 0.129 0.000 1.073 110 L CA 1.801 56.665 54.840 0.040 0.000 0.748 110 L CB -0.589 41.535 42.059 0.108 0.000 0.891 110 L HN 0.186 nan 8.230 nan 0.000 0.431 111 M N -1.261 118.380 119.600 0.067 0.000 2.492 111 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 111 M C 1.840 178.171 176.300 0.052 0.000 1.090 111 M CA 0.939 56.277 55.300 0.064 0.000 1.110 111 M CB -1.240 31.371 32.600 0.019 0.000 1.407 111 M HN 0.428 nan 8.290 nan 0.000 0.470 112 N N -0.904 117.828 118.700 0.054 0.000 2.270 112 N HA -0.191 4.549 4.740 -0.000 0.000 0.181 112 N C 1.491 177.043 175.510 0.070 0.000 1.016 112 N CA 0.921 53.997 53.050 0.043 0.000 0.870 112 N CB -0.022 38.491 38.487 0.043 0.000 0.979 112 N HN 0.369 nan 8.380 nan 0.000 0.431 113 W N 1.713 122.980 121.300 -0.055 0.000 2.407 113 W HA 0.117 4.777 4.660 -0.000 0.000 0.305 113 W C 1.683 178.157 176.519 -0.075 0.000 1.196 113 W CA 0.772 58.080 57.345 -0.062 0.000 1.311 113 W CB -0.209 29.210 29.460 -0.069 0.000 1.135 113 W HN -0.085 nan 8.180 nan 0.000 0.514 114 I N 0.428 121.090 120.570 0.153 0.000 2.208 114 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 114 I C 2.248 178.275 176.117 -0.150 0.000 1.097 114 I CA 1.843 63.131 61.300 -0.019 0.000 1.363 114 I CB -0.757 37.315 38.000 0.120 0.000 1.051 114 I HN -0.019 nan 8.210 nan 0.000 0.413 115 D N 0.480 120.829 120.400 -0.085 0.000 2.106 115 D HA -0.213 4.427 4.640 -0.000 0.000 0.191 115 D C 2.156 178.364 176.300 -0.152 0.000 0.997 115 D CA 1.529 55.476 54.000 -0.089 0.000 0.834 115 D CB -0.028 40.743 40.800 -0.048 0.000 0.956 115 D HN 0.165 nan 8.370 nan 0.000 0.448 116 Q N 0.410 120.089 119.800 -0.203 0.000 1.956 116 Q HA -0.104 4.236 4.340 -0.000 0.000 0.208 116 Q C 2.422 178.228 176.000 -0.323 0.000 0.998 116 Q CA 0.625 56.281 55.803 -0.245 0.000 0.855 116 Q CB -1.121 27.451 28.738 -0.277 0.000 0.928 116 Q HN 0.150 nan 8.270 nan 0.000 0.418 117 V N -0.133 119.434 119.914 -0.580 0.000 2.571 117 V HA -0.303 3.817 4.120 -0.000 0.000 0.264 117 V C 1.225 177.126 176.094 -0.321 0.000 1.121 117 V CA 1.910 63.839 62.300 -0.619 0.000 1.127 117 V CB -1.148 29.991 31.823 -1.139 0.000 0.695 117 V HN 0.774 nan 8.190 nan 0.000 0.477 118 G N -0.966 107.697 108.800 -0.227 0.000 2.212 118 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.255 118 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.255 118 G C 0.032 174.876 174.900 -0.093 0.000 1.062 118 G CA 0.191 45.219 45.100 -0.119 0.000 0.815 118 G HN 1.352 nan 8.290 nan 0.000 0.497 119 A N 0.169 122.923 122.820 -0.111 0.000 2.477 119 A HA 0.696 5.016 4.320 -0.000 0.000 0.246 119 A C 1.749 179.317 177.584 -0.028 0.000 1.078 119 A CA 1.050 53.046 52.037 -0.069 0.000 0.770 119 A CB 0.327 19.289 19.000 -0.063 0.000 1.011 119 A HN 1.723 nan 8.150 nan 0.000 0.494 120 S N 1.856 117.553 115.700 -0.005 0.000 2.355 120 S HA -0.036 4.434 4.470 -0.000 0.000 0.222 120 S C 0.433 175.051 174.600 0.030 0.000 1.031 120 S CA 1.234 59.446 58.200 0.019 0.000 0.993 120 S CB -0.286 62.941 63.200 0.044 0.000 0.859 120 S HN 0.782 nan 8.310 nan 0.000 0.453 121 E N -0.004 120.211 120.200 0.025 0.000 2.331 121 E HA 0.551 4.901 4.350 -0.000 0.000 0.275 121 E C -1.772 174.827 176.600 -0.002 0.000 0.895 121 E CA -0.673 55.748 56.400 0.035 0.000 0.753 121 E CB 1.953 31.715 29.700 0.102 0.000 1.216 121 E HN 0.147 nan 8.360 nan 0.000 0.434 122 I N 1.751 122.329 120.570 0.013 0.000 2.321 122 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 122 I C -0.628 175.486 176.117 -0.006 0.000 0.998 122 I CA -0.643 60.663 61.300 0.010 0.000 1.227 122 I CB 1.557 39.583 38.000 0.043 0.000 1.368 122 I HN 0.208 nan 8.210 nan 0.000 0.466 123 V N 7.870 127.759 119.914 -0.042 0.000 2.357 123 V HA 0.417 4.537 4.120 -0.000 0.000 0.284 123 V C 0.061 176.147 176.094 -0.012 0.000 1.018 123 V CA -0.528 61.733 62.300 -0.065 0.000 0.841 123 V CB 1.303 33.065 31.823 -0.103 0.000 0.991 123 V HN 0.446 nan 8.190 nan 0.000 0.437 124 I N 6.011 126.588 120.570 0.011 0.000 2.297 124 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 124 I C 0.103 176.271 176.117 0.086 0.000 1.033 124 I CA 0.060 61.404 61.300 0.074 0.000 1.253 124 I CB 1.085 39.161 38.000 0.127 0.000 1.396 124 I HN 0.468 nan 8.210 nan 0.000 0.476 125 M N 7.277 126.921 119.600 0.074 0.000 2.209 125 M HA 0.443 4.923 4.480 -0.000 0.000 0.355 125 M C -0.277 176.077 176.300 0.090 0.000 1.171 125 M CA -0.032 55.334 55.300 0.109 0.000 1.069 125 M CB 1.079 33.723 32.600 0.074 0.000 1.622 125 M HN 0.568 nan 8.290 nan 0.000 0.459 126 E N 1.312 121.578 120.200 0.110 0.000 2.437 126 E HA 0.766 5.116 4.350 -0.000 0.000 0.280 126 E C -1.153 175.496 176.600 0.082 0.000 1.044 126 E CA -1.380 55.073 56.400 0.088 0.000 0.826 126 E CB 1.515 31.276 29.700 0.100 0.000 1.358 126 E HN 0.679 nan 8.360 nan 0.000 0.459 127 G N 0.115 108.952 108.800 0.062 0.000 2.482 127 G HA2 0.518 4.478 3.960 -0.000 0.000 0.317 127 G HA3 0.518 4.478 3.960 -0.000 0.000 0.317 127 G C -0.723 174.206 174.900 0.047 0.000 1.241 127 G CA -0.650 44.483 45.100 0.054 0.000 0.967 127 G HN 0.519 nan 8.290 nan 0.000 0.482 128 S N 1.765 117.490 115.700 0.042 0.000 2.475 128 S HA 0.669 5.139 4.470 -0.000 0.000 0.298 128 S C -2.794 171.815 174.600 0.016 0.000 1.119 128 S CA -1.597 56.616 58.200 0.022 0.000 1.085 128 S CB 2.054 65.255 63.200 0.001 0.000 1.028 128 S HN 0.298 nan 8.310 nan 0.000 0.489 129 P HA 0.249 nan 4.420 nan 0.000 0.260 129 P C -0.595 176.708 177.300 0.005 0.000 1.172 129 P CA 0.367 63.473 63.100 0.009 0.000 0.760 129 P CB 0.166 31.870 31.700 0.007 0.000 0.773 130 A N 3.831 126.656 122.820 0.008 0.000 2.389 130 A HA 0.541 4.861 4.320 -0.000 0.000 0.293 130 A C 0.873 178.461 177.584 0.006 0.000 1.186 130 A CA -0.489 51.553 52.037 0.008 0.000 0.828 130 A CB 0.935 19.945 19.000 0.016 0.000 1.369 130 A HN 0.550 nan 8.150 nan 0.000 0.446 131 N N -0.752 117.952 118.700 0.006 0.000 2.684 131 N HA 0.084 4.824 4.740 -0.000 0.000 0.220 131 N C 1.331 176.844 175.510 0.005 0.000 1.037 131 N CA 1.032 54.085 53.050 0.004 0.000 0.975 131 N CB 0.016 38.505 38.487 0.004 0.000 1.426 131 N HN 0.616 nan 8.380 nan 0.000 0.450 132 G N 0.935 109.739 108.800 0.006 0.000 2.726 132 G HA2 0.393 4.353 3.960 -0.000 0.000 0.221 132 G HA3 0.393 4.353 3.960 -0.000 0.000 0.221 132 G C 0.251 175.153 174.900 0.004 0.000 1.327 132 G CA 0.539 45.642 45.100 0.005 0.000 0.884 132 G HN 0.213 nan 8.290 nan 0.000 0.581 133 I N 0.189 120.762 120.570 0.006 0.000 3.493 133 I HA 0.454 4.624 4.170 -0.000 0.000 0.315 133 I C -2.004 174.121 176.117 0.012 0.000 1.202 133 I CA -2.396 58.911 61.300 0.012 0.000 0.943 133 I CB 1.295 39.306 38.000 0.018 0.000 1.349 133 I HN 0.124 nan 8.210 nan 0.000 0.480 134 P HA 0.053 nan 4.420 nan 0.000 0.264 134 P C 0.272 177.574 177.300 0.004 0.000 1.183 134 P CA 0.209 63.318 63.100 0.014 0.000 0.763 134 P CB 0.416 32.130 31.700 0.023 0.000 0.807 135 E N 1.290 121.489 120.200 -0.002 0.000 2.267 135 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 135 E C -0.241 176.350 176.600 -0.015 0.000 0.998 135 E CA 0.881 57.276 56.400 -0.009 0.000 0.830 135 E CB 0.230 29.924 29.700 -0.009 0.000 0.751 135 E HN 0.491 nan 8.360 nan 0.000 0.491 136 E N 0.933 121.126 120.200 -0.012 0.000 2.280 136 E HA 0.109 4.459 4.350 -0.000 0.000 0.279 136 E C -0.632 175.952 176.600 -0.026 0.000 1.325 136 E CA -0.097 56.290 56.400 -0.021 0.000 1.486 136 E CB 0.254 29.945 29.700 -0.016 0.000 1.466 136 E HN 0.011 nan 8.360 nan 0.000 0.473 137 R N 2.923 123.406 120.500 -0.030 0.000 2.345 137 R HA 0.125 4.465 4.340 -0.000 0.000 0.331 137 R C -2.175 174.089 176.300 -0.060 0.000 1.067 137 R CA -1.418 54.668 56.100 -0.024 0.000 0.962 137 R CB 0.143 30.431 30.300 -0.021 0.000 0.987 137 R HN 0.142 nan 8.270 nan 0.000 0.451 138 P HA 0.118 nan 4.420 nan 0.000 0.282 138 P C -0.672 176.477 177.300 -0.252 0.000 1.249 138 P CA -0.504 62.458 63.100 -0.229 0.000 0.806 138 P CB 1.180 32.666 31.700 -0.356 0.000 0.984 139 V N 2.844 122.548 119.914 -0.351 0.000 2.863 139 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 139 V C -0.129 175.670 176.094 -0.490 0.000 1.061 139 V CA 0.005 62.139 62.300 -0.277 0.000 1.024 139 V CB 0.353 31.998 31.823 -0.296 0.000 1.049 139 V HN 0.407 nan 8.190 nan 0.000 0.471 140 F N 0.861 120.828 119.950 0.028 0.000 2.613 140 F HA 0.795 5.322 4.527 -0.000 0.000 0.314 140 F C 0.191 176.075 175.800 0.139 0.000 1.075 140 F CA -0.625 57.417 58.000 0.070 0.000 0.945 140 F CB 1.998 41.032 39.000 0.057 0.000 1.310 140 F HN 0.541 nan 8.300 nan 0.000 0.467 141 A N 1.113 124.129 122.820 0.328 0.000 2.365 141 A HA 0.774 5.094 4.320 -0.000 0.000 0.318 141 A C -1.563 176.138 177.584 0.195 0.000 1.091 141 A CA -0.805 51.365 52.037 0.222 0.000 0.763 141 A CB 1.728 20.853 19.000 0.209 0.000 1.248 141 A HN 0.982 nan 8.150 nan 0.000 0.442 142 V N 0.964 120.955 119.914 0.128 0.000 2.378 142 V HA 0.891 5.011 4.120 -0.000 0.000 0.288 142 V C -0.209 175.945 176.094 0.101 0.000 1.016 142 V CA 0.484 62.848 62.300 0.107 0.000 0.840 142 V CB 0.441 32.310 31.823 0.076 0.000 0.994 142 V HN 2.089 nan 8.190 nan 0.000 0.431 143 A N 4.479 127.373 122.820 0.123 0.000 2.588 143 A HA 0.777 5.097 4.320 -0.000 0.000 0.290 143 A C -0.492 177.136 177.584 0.073 0.000 1.136 143 A CA -0.911 51.195 52.037 0.115 0.000 0.681 143 A CB 1.265 20.389 19.000 0.207 0.000 1.282 143 A HN 0.832 nan 8.150 nan 0.000 0.421 144 E N 0.161 120.386 120.200 0.041 0.000 2.376 144 E HA 0.149 4.499 4.350 -0.000 0.000 0.254 144 E C 0.409 177.013 176.600 0.007 0.000 1.213 144 E CA -0.339 56.074 56.400 0.021 0.000 0.945 144 E CB 0.805 30.510 29.700 0.008 0.000 1.057 144 E HN 0.631 nan 8.360 nan 0.000 0.479 145 K N 1.040 121.442 120.400 0.002 0.000 2.026 145 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 145 K C -0.914 175.667 176.600 -0.032 0.000 1.048 145 K CA 1.330 57.615 56.287 -0.003 0.000 0.929 145 K CB -0.917 31.584 32.500 0.002 0.000 0.713 145 K HN 0.268 nan 8.250 nan 0.000 0.439 146 P HA -0.274 nan 4.420 nan 0.000 0.218 146 P C 0.693 177.903 177.300 -0.150 0.000 1.165 146 P CA 1.672 64.724 63.100 -0.079 0.000 0.922 146 P CB -0.065 31.592 31.700 -0.072 0.000 0.794 147 K N -0.521 119.760 120.400 -0.199 0.000 2.026 147 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 147 K C 2.419 178.745 176.600 -0.456 0.000 1.048 147 K CA 0.911 56.926 56.287 -0.453 0.000 0.929 147 K CB -1.090 31.163 32.500 -0.411 0.000 0.713 147 K HN 0.236 nan 8.250 nan 0.000 0.439 148 L N 1.307 122.466 121.223 -0.107 0.000 1.990 148 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 148 L C 2.022 178.916 176.870 0.040 0.000 1.072 148 L CA 1.573 56.458 54.840 0.075 0.000 0.755 148 L CB -0.670 41.445 42.059 0.093 0.000 0.889 148 L HN 0.183 nan 8.230 nan 0.000 0.432 149 D N -0.142 120.247 120.400 -0.019 0.000 2.104 149 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 149 D C 2.185 178.469 176.300 -0.027 0.000 0.994 149 D CA 1.101 55.095 54.000 -0.011 0.000 0.830 149 D CB -0.157 40.630 40.800 -0.022 0.000 0.959 149 D HN 0.174 nan 8.370 nan 0.000 0.452 150 K N -0.223 120.110 120.400 -0.111 0.000 2.032 150 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 150 K C 2.144 178.742 176.600 -0.005 0.000 1.048 150 K CA 0.829 57.043 56.287 -0.122 0.000 0.927 150 K CB -0.303 32.041 32.500 -0.259 0.000 0.712 150 K HN 0.119 nan 8.250 nan 0.000 0.441 151 F N 1.439 121.401 119.950 0.021 0.000 2.171 151 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 151 F C 2.370 178.185 175.800 0.024 0.000 1.090 151 F CA 1.008 59.032 58.000 0.041 0.000 1.293 151 F CB -0.578 38.478 39.000 0.093 0.000 1.013 151 F HN 0.015 nan 8.300 nan 0.000 0.486 152 K N 0.656 121.179 120.400 0.205 0.000 2.152 152 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 152 K C 1.514 178.156 176.600 0.071 0.000 1.048 152 K CA 1.213 57.567 56.287 0.113 0.000 0.933 152 K CB -0.105 32.446 32.500 0.085 0.000 0.721 152 K HN 0.128 nan 8.250 nan 0.000 0.447 153 K N -0.542 119.897 120.400 0.064 0.000 2.611 153 K HA -0.001 4.319 4.320 -0.000 0.000 0.193 153 K C 0.778 177.405 176.600 0.045 0.000 1.026 153 K CA 0.372 56.683 56.287 0.039 0.000 1.063 153 K CB 0.418 32.931 32.500 0.021 0.000 0.839 153 K HN 0.141 nan 8.250 nan 0.000 0.505 154 A N -0.394 122.467 122.820 0.068 0.000 2.469 154 A HA 0.348 4.668 4.320 -0.000 0.000 0.245 154 A C 1.231 178.811 177.584 -0.006 0.000 1.221 154 A CA 0.359 52.419 52.037 0.039 0.000 0.946 154 A CB 0.323 19.365 19.000 0.070 0.000 1.049 154 A HN 0.301 nan 8.150 nan 0.000 0.529 155 G N -0.306 108.491 108.800 -0.005 0.000 2.176 155 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 155 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 155 G C 0.094 174.933 174.900 -0.103 0.000 0.979 155 G CA 0.224 45.295 45.100 -0.049 0.000 0.641 155 G HN 0.476 nan 8.290 nan 0.000 0.530 156 I N 1.595 122.118 120.570 -0.077 0.000 2.352 156 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 156 I C 0.733 176.837 176.117 -0.023 0.000 1.036 156 I CA -0.250 60.975 61.300 -0.124 0.000 1.336 156 I CB 0.957 38.893 38.000 -0.107 0.000 1.407 156 I HN 0.195 nan 8.210 nan 0.000 0.497 157 Q N 7.198 126.945 119.800 -0.088 0.000 2.241 157 Q HA 0.465 4.805 4.340 -0.000 0.000 0.262 157 Q C -2.461 173.701 176.000 0.269 0.000 1.014 157 Q CA -2.054 53.802 55.803 0.088 0.000 0.885 157 Q CB 1.025 29.814 28.738 0.086 0.000 1.311 157 Q HN 0.334 nan 8.270 nan 0.000 0.461 158 P HA 0.012 nan 4.420 nan 0.000 0.268 158 P C -1.039 176.441 177.300 0.300 0.000 1.204 158 P CA 0.136 63.389 63.100 0.255 0.000 0.768 158 P CB 0.437 32.236 31.700 0.165 0.000 0.842 159 A N 2.763 125.717 122.820 0.223 0.000 2.492 159 A HA 0.087 4.407 4.320 -0.000 0.000 0.236 159 A C 0.468 178.023 177.584 -0.048 0.000 1.078 159 A CA 0.310 52.363 52.037 0.027 0.000 0.773 159 A CB -0.198 18.823 19.000 0.035 0.000 1.023 159 A HN 0.538 nan 8.150 nan 0.000 0.504 160 D N 0.701 120.996 120.400 -0.175 0.000 2.479 160 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 160 D C -0.968 175.281 176.300 -0.086 0.000 1.119 160 D CA 0.137 54.076 54.000 -0.103 0.000 0.922 160 D CB 0.072 40.800 40.800 -0.120 0.000 1.014 160 D HN 0.562 nan 8.370 nan 0.000 0.510 161 S N 0.590 116.264 115.700 -0.044 0.000 2.543 161 S HA 0.586 5.056 4.470 -0.000 0.000 0.273 161 S C 0.737 175.331 174.600 -0.010 0.000 1.152 161 S CA -0.512 57.670 58.200 -0.031 0.000 0.910 161 S CB 1.486 64.667 63.200 -0.032 0.000 1.105 161 S HN 0.165 nan 8.310 nan 0.000 0.465 162 A N 2.657 125.472 122.820 -0.008 0.000 1.877 162 A HA 0.273 4.593 4.320 -0.000 0.000 0.216 162 A C 1.059 178.645 177.584 0.004 0.000 1.186 162 A CA 1.340 53.376 52.037 -0.001 0.000 0.620 162 A CB -0.790 18.208 19.000 -0.003 0.000 0.822 162 A HN 1.249 nan 8.150 nan 0.000 0.443 163 I N -3.819 116.753 120.570 0.002 0.000 2.957 163 I HA 0.633 4.803 4.170 -0.000 0.000 0.310 163 I C -1.474 174.649 176.117 0.009 0.000 1.063 163 I CA -1.263 60.041 61.300 0.007 0.000 1.033 163 I CB 2.027 40.030 38.000 0.005 0.000 1.230 163 I HN -0.093 nan 8.210 nan 0.000 0.447 164 I N 3.428 124.007 120.570 0.016 0.000 2.418 164 I HA 0.686 4.856 4.170 -0.000 0.000 0.287 164 I C 0.441 176.570 176.117 0.019 0.000 1.008 164 I CA -0.332 60.980 61.300 0.020 0.000 1.104 164 I CB 0.868 38.886 38.000 0.029 0.000 1.264 164 I HN 0.947 nan 8.210 nan 0.000 0.438 165 A N 4.068 126.898 122.820 0.017 0.000 3.184 165 A HA 0.994 5.314 4.320 -0.000 0.000 0.206 165 A C 0.551 178.141 177.584 0.010 0.000 1.262 165 A CA -0.193 51.850 52.037 0.011 0.000 0.891 165 A CB 0.126 19.130 19.000 0.007 0.000 1.526 165 A HN 1.219 nan 8.150 nan 0.000 0.508 166 G N -2.069 106.732 108.800 0.002 0.000 2.682 166 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.256 166 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.256 166 G C 0.585 175.457 174.900 -0.047 0.000 1.333 166 G CA 0.583 45.676 45.100 -0.012 0.000 0.904 166 G HN 1.255 nan 8.290 nan 0.000 0.569 167 M N 1.158 120.687 119.600 -0.119 0.000 2.267 167 M HA 0.017 4.497 4.480 -0.000 0.000 0.263 167 M C 2.608 178.825 176.300 -0.138 0.000 1.063 167 M CA 2.782 57.922 55.300 -0.265 0.000 1.090 167 M CB -1.044 31.117 32.600 -0.731 0.000 1.392 167 M HN 0.967 nan 8.290 nan 0.000 0.422 168 G N -1.536 107.255 108.800 -0.014 0.000 2.408 168 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 168 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 168 G C 1.520 176.443 174.900 0.039 0.000 1.150 168 G CA 0.706 45.842 45.100 0.061 0.000 0.776 168 G HN 0.595 nan 8.290 nan 0.000 0.542 169 G N 0.524 109.337 108.800 0.022 0.000 2.421 169 G HA2 0.159 4.119 3.960 -0.000 0.000 0.217 169 G HA3 0.159 4.119 3.960 -0.000 0.000 0.217 169 G C 1.681 176.597 174.900 0.028 0.000 1.143 169 G CA 1.228 46.344 45.100 0.027 0.000 0.784 169 G HN 0.532 nan 8.290 nan 0.000 0.541 170 G N 1.143 109.950 108.800 0.012 0.000 2.404 170 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 170 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 170 G C 1.745 176.645 174.900 0.000 0.000 1.174 170 G CA 0.703 45.810 45.100 0.013 0.000 0.780 170 G HN 0.405 nan 8.290 nan 0.000 0.537 171 I N 0.169 120.739 120.570 0.001 0.000 2.179 171 I HA -0.137 4.032 4.170 -0.000 0.000 0.242 171 I C 2.534 178.674 176.117 0.038 0.000 1.088 171 I CA 0.509 61.827 61.300 0.030 0.000 1.357 171 I CB -0.168 37.881 38.000 0.082 0.000 1.051 171 I HN 0.057 nan 8.210 nan 0.000 0.409 172 L N 0.580 121.829 121.223 0.042 0.000 2.127 172 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 172 L C 2.134 179.026 176.870 0.038 0.000 1.089 172 L CA 1.704 56.569 54.840 0.041 0.000 0.757 172 L CB -1.385 40.700 42.059 0.042 0.000 0.899 172 L HN 0.274 nan 8.230 nan 0.000 0.434 173 N N -0.584 118.140 118.700 0.040 0.000 2.142 173 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 173 N C 1.725 177.261 175.510 0.043 0.000 1.023 173 N CA 0.905 53.984 53.050 0.049 0.000 0.852 173 N CB -0.090 38.441 38.487 0.073 0.000 0.998 173 N HN 0.357 nan 8.380 nan 0.000 0.424 174 E N 0.299 120.514 120.200 0.026 0.000 2.077 174 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 174 E C 2.133 178.743 176.600 0.018 0.000 0.989 174 E CA 0.703 57.109 56.400 0.010 0.000 0.800 174 E CB -0.456 29.230 29.700 -0.023 0.000 0.746 174 E HN 0.364 nan 8.360 nan 0.000 0.452 175 C N 0.858 120.172 119.300 0.023 0.000 2.429 175 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 175 C C 2.665 177.669 174.990 0.023 0.000 1.262 175 C CA 0.138 59.170 59.018 0.024 0.000 1.733 175 C CB -0.965 26.793 27.740 0.030 0.000 2.010 175 C HN 0.333 nan 8.230 nan 0.000 0.483 176 L N 0.531 121.770 121.223 0.027 0.000 2.079 176 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 176 L C 2.460 179.345 176.870 0.024 0.000 1.081 176 L CA 1.782 56.638 54.840 0.026 0.000 0.752 176 L CB -1.152 40.924 42.059 0.029 0.000 0.896 176 L HN 0.199 nan 8.230 nan 0.000 0.433 177 V N -1.243 118.687 119.914 0.027 0.000 2.535 177 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 177 V C 2.352 178.458 176.094 0.020 0.000 1.045 177 V CA 0.954 63.270 62.300 0.027 0.000 1.058 177 V CB -0.324 31.522 31.823 0.039 0.000 0.689 177 V HN 0.355 nan 8.190 nan 0.000 0.461 178 R N 0.232 120.741 120.500 0.016 0.000 2.313 178 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 178 R C 0.237 176.542 176.300 0.007 0.000 0.958 178 R CA -0.006 56.100 56.100 0.009 0.000 1.047 178 R CB -0.023 30.280 30.300 0.005 0.000 0.955 178 R HN 0.393 nan 8.270 nan 0.000 0.481 179 K N 1.045 121.452 120.400 0.010 0.000 3.451 179 K HA -0.198 4.122 4.320 -0.000 0.000 0.273 179 K C -0.597 176.008 176.600 0.007 0.000 0.944 179 K CA 0.748 57.041 56.287 0.009 0.000 0.734 179 K CB -1.618 30.886 32.500 0.006 0.000 1.437 179 K HN 0.324 nan 8.250 nan 0.000 0.454 180 I N 0.623 121.199 120.570 0.010 0.000 2.525 180 I HA 0.115 4.285 4.170 -0.000 0.000 0.301 180 I C 0.980 177.108 176.117 0.018 0.000 0.992 180 I CA -0.838 60.469 61.300 0.011 0.000 1.162 180 I CB 1.844 39.850 38.000 0.010 0.000 1.332 180 I HN 0.006 nan 8.210 nan 0.000 0.458 181 T N 3.862 118.430 114.554 0.022 0.000 2.853 181 T HA 0.338 4.688 4.350 -0.000 0.000 0.298 181 T C 0.241 174.964 174.700 0.039 0.000 0.978 181 T CA -0.224 61.895 62.100 0.031 0.000 1.152 181 T CB 0.514 69.406 68.868 0.041 0.000 0.914 181 T HN 0.844 nan 8.240 nan 0.000 0.539 182 G N 3.811 112.635 108.800 0.039 0.000 2.707 182 G HA2 0.642 4.602 3.960 -0.000 0.000 0.299 182 G HA3 0.642 4.602 3.960 -0.000 0.000 0.299 182 G C -1.072 173.851 174.900 0.039 0.000 1.442 182 G CA -0.748 44.376 45.100 0.039 0.000 1.009 182 G HN 0.664 nan 8.290 nan 0.000 0.515 183 L N -0.518 120.716 121.223 0.018 0.000 2.397 183 L HA 0.976 5.316 4.340 -0.000 0.000 0.251 183 L C -0.997 175.822 176.870 -0.087 0.000 1.064 183 L CA -1.210 53.624 54.840 -0.011 0.000 0.859 183 L CB 1.261 43.344 42.059 0.040 0.000 1.468 183 L HN 0.570 nan 8.230 nan 0.000 0.411 184 S N 0.057 115.691 115.700 -0.109 0.000 2.547 184 S HA 0.793 5.263 4.470 -0.000 0.000 0.281 184 S C -1.680 172.868 174.600 -0.088 0.000 1.118 184 S CA -0.278 57.873 58.200 -0.081 0.000 0.947 184 S CB 0.957 64.177 63.200 0.034 0.000 1.053 184 S HN 0.392 nan 8.310 nan 0.000 0.482 185 F N 4.382 124.353 119.950 0.035 0.000 2.361 185 F HA 0.572 5.099 4.527 -0.000 0.000 0.364 185 F C -0.079 175.749 175.800 0.045 0.000 1.117 185 F CA -1.116 56.888 58.000 0.006 0.000 1.071 185 F CB 0.866 39.848 39.000 -0.029 0.000 1.188 185 F HN 0.401 nan 8.300 nan 0.000 0.464 186 I N 1.993 122.734 120.570 0.286 0.000 2.460 186 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 186 I C 0.182 176.442 176.117 0.238 0.000 0.989 186 I CA -0.341 61.085 61.300 0.210 0.000 1.173 186 I CB 2.115 40.211 38.000 0.159 0.000 1.338 186 I HN 0.417 nan 8.210 nan 0.000 0.456 187 T N 5.562 120.215 114.554 0.164 0.000 2.916 187 T HA 0.533 4.883 4.350 -0.000 0.000 0.298 187 T C -2.798 171.972 174.700 0.116 0.000 1.031 187 T CA -1.882 60.309 62.100 0.151 0.000 0.993 187 T CB 1.692 70.593 68.868 0.055 0.000 1.045 187 T HN 0.169 nan 8.240 nan 0.000 0.454 188 P HA 0.330 nan 4.420 nan 0.000 0.268 188 P C -0.993 176.334 177.300 0.045 0.000 1.204 188 P CA -0.031 63.115 63.100 0.076 0.000 0.768 188 P CB 0.682 32.434 31.700 0.087 0.000 0.842 189 T N 1.097 115.668 114.554 0.030 0.000 2.952 189 T HA 0.368 4.718 4.350 -0.000 0.000 0.305 189 T C -0.697 174.010 174.700 0.011 0.000 1.064 189 T CA -0.609 61.501 62.100 0.017 0.000 1.008 189 T CB 0.460 69.338 68.868 0.017 0.000 1.078 189 T HN 0.204 nan 8.240 nan 0.000 0.459 190 S N 3.826 119.529 115.700 0.005 0.000 2.430 190 S HA 0.169 4.639 4.470 -0.000 0.000 0.282 190 S C 1.781 176.383 174.600 0.004 0.000 1.186 190 S CA -0.268 57.934 58.200 0.004 0.000 1.060 190 S CB -0.130 63.069 63.200 -0.000 0.000 0.966 190 S HN 0.767 nan 8.310 nan 0.000 0.501 191 V N 2.380 122.298 119.914 0.006 0.000 2.720 191 V HA -0.020 4.100 4.120 -0.000 0.000 0.256 191 V C 1.229 177.327 176.094 0.007 0.000 1.082 191 V CA 1.694 63.999 62.300 0.008 0.000 1.101 191 V CB -0.646 31.183 31.823 0.010 0.000 0.693 191 V HN 0.792 nan 8.190 nan 0.000 0.479 192 D N 0.008 120.411 120.400 0.004 0.000 2.473 192 D HA 0.299 4.939 4.640 -0.000 0.000 0.230 192 D C 0.920 177.221 176.300 0.001 0.000 1.097 192 D CA 0.271 54.274 54.000 0.004 0.000 0.861 192 D CB 1.166 41.968 40.800 0.004 0.000 1.114 192 D HN 0.577 nan 8.370 nan 0.000 0.500 193 I N -0.229 120.340 120.570 -0.001 0.000 2.525 193 I HA 0.506 4.676 4.170 -0.000 0.000 0.301 193 I C -2.773 173.339 176.117 -0.008 0.000 0.992 193 I CA -2.212 59.085 61.300 -0.005 0.000 1.162 193 I CB 1.486 39.483 38.000 -0.006 0.000 1.332 193 I HN -0.404 nan 8.210 nan 0.000 0.458 194 P HA 0.064 nan 4.420 nan 0.000 0.266 194 P C -0.880 176.406 177.300 -0.022 0.000 1.193 194 P CA 0.420 63.510 63.100 -0.017 0.000 0.770 194 P CB 0.298 31.986 31.700 -0.020 0.000 0.836 195 D N 2.582 122.965 120.400 -0.028 0.000 2.735 195 D HA 0.184 4.824 4.640 -0.000 0.000 0.291 195 D C -1.887 174.384 176.300 -0.048 0.000 1.205 195 D CA -1.743 52.238 54.000 -0.032 0.000 0.777 195 D CB 0.240 41.028 40.800 -0.021 0.000 1.234 195 D HN 0.032 nan 8.370 nan 0.000 0.520 196 P HA -0.004 nan 4.420 nan 0.000 0.218 196 P C 1.562 178.802 177.300 -0.098 0.000 1.149 196 P CA 0.792 63.835 63.100 -0.095 0.000 0.817 196 P CB 0.262 31.901 31.700 -0.103 0.000 0.785 197 G N 0.508 109.265 108.800 -0.073 0.000 2.442 197 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 197 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 197 G C 1.707 176.569 174.900 -0.065 0.000 1.141 197 G CA 0.980 46.039 45.100 -0.068 0.000 0.763 197 G HN 0.358 nan 8.290 nan 0.000 0.554 198 A N 0.177 122.966 122.820 -0.052 0.000 1.883 198 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 198 A C 2.620 180.169 177.584 -0.058 0.000 1.186 198 A CA 2.038 54.051 52.037 -0.041 0.000 0.624 198 A CB -0.719 18.267 19.000 -0.023 0.000 0.822 198 A HN 0.289 nan 8.150 nan 0.000 0.444 199 V N -0.417 119.450 119.914 -0.079 0.000 2.358 199 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 199 V C 2.464 178.488 176.094 -0.117 0.000 1.047 199 V CA 1.787 64.029 62.300 -0.097 0.000 1.035 199 V CB -0.797 30.945 31.823 -0.135 0.000 0.658 199 V HN 0.566 nan 8.190 nan 0.000 0.452 200 L N 0.300 121.442 121.223 -0.135 0.000 2.013 200 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 200 L C 2.544 179.353 176.870 -0.101 0.000 1.073 200 L CA 2.267 57.034 54.840 -0.121 0.000 0.753 200 L CB -0.792 41.200 42.059 -0.113 0.000 0.890 200 L HN 0.308 nan 8.230 nan 0.000 0.432 201 S N -0.460 115.180 115.700 -0.099 0.000 2.353 201 S HA -0.184 4.286 4.470 -0.000 0.000 0.222 201 S C 1.915 176.421 174.600 -0.156 0.000 1.035 201 S CA 1.687 59.817 58.200 -0.117 0.000 1.025 201 S CB -0.483 62.657 63.200 -0.100 0.000 0.902 201 S HN 0.376 nan 8.310 nan 0.000 0.440 202 I N 1.735 122.228 120.570 -0.129 0.000 2.194 202 I HA -0.172 3.998 4.170 -0.000 0.000 0.246 202 I C 1.904 177.935 176.117 -0.143 0.000 1.093 202 I CA 1.090 62.302 61.300 -0.147 0.000 1.355 202 I CB -0.388 37.584 38.000 -0.046 0.000 1.046 202 I HN 0.252 nan 8.210 nan 0.000 0.413 203 I N -0.025 120.498 120.570 -0.078 0.000 2.353 203 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 203 I C 2.404 178.492 176.117 -0.049 0.000 1.119 203 I CA 1.318 62.603 61.300 -0.025 0.000 1.417 203 I CB -1.325 36.695 38.000 0.034 0.000 1.078 203 I HN 0.363 nan 8.210 nan 0.000 0.421 204 E N 1.220 121.368 120.200 -0.087 0.000 2.051 204 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 204 E C 2.367 178.881 176.600 -0.143 0.000 0.991 204 E CA 1.452 57.796 56.400 -0.092 0.000 0.799 204 E CB -0.174 29.467 29.700 -0.099 0.000 0.748 204 E HN 0.460 nan 8.360 nan 0.000 0.449 205 A N 1.045 123.710 122.820 -0.259 0.000 1.917 205 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 205 A C 2.169 179.558 177.584 -0.325 0.000 1.182 205 A CA 1.429 53.199 52.037 -0.445 0.000 0.633 205 A CB -0.622 17.866 19.000 -0.853 0.000 0.819 205 A HN 0.162 nan 8.150 nan 0.000 0.448 206 I N -0.202 120.273 120.570 -0.158 0.000 2.353 206 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 206 I C 2.074 178.290 176.117 0.166 0.000 1.119 206 I CA 0.830 62.213 61.300 0.137 0.000 1.417 206 I CB -0.293 37.803 38.000 0.160 0.000 1.078 206 I HN 0.250 nan 8.210 nan 0.000 0.421 207 N N 0.840 119.578 118.700 0.063 0.000 2.188 207 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 207 N C 1.825 177.362 175.510 0.045 0.000 1.018 207 N CA 1.031 54.119 53.050 0.063 0.000 0.858 207 N CB -0.180 38.326 38.487 0.032 0.000 0.989 207 N HN 0.213 nan 8.380 nan 0.000 0.426 208 K N 1.300 121.701 120.400 0.001 0.000 2.002 208 K HA 0.028 4.348 4.320 -0.000 0.000 0.209 208 K C 1.591 178.189 176.600 -0.003 0.000 1.048 208 K CA 1.655 57.933 56.287 -0.015 0.000 0.930 208 K CB -0.490 31.974 32.500 -0.060 0.000 0.714 208 K HN 0.079 nan 8.250 nan 0.000 0.438 209 A N -1.563 121.254 122.820 -0.006 0.000 2.132 209 A HA 0.115 4.435 4.320 -0.000 0.000 0.213 209 A C 0.883 178.230 177.584 -0.395 0.000 1.154 209 A CA 0.589 52.561 52.037 -0.109 0.000 0.753 209 A CB -0.189 18.810 19.000 -0.001 0.000 0.826 209 A HN 0.419 nan 8.150 nan 0.000 0.469 210 Y N -1.095 119.287 120.300 0.137 0.000 2.563 210 Y HA 0.231 4.781 4.550 -0.000 0.000 0.250 210 Y C 0.774 176.719 175.900 0.074 0.000 1.126 210 Y CA -0.356 57.812 58.100 0.113 0.000 1.231 210 Y CB -0.070 38.463 38.460 0.122 0.000 1.288 210 Y HN 0.518 nan 8.280 nan 0.000 0.537 211 N N 1.345 120.134 118.700 0.148 0.000 2.710 211 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 211 N C -0.537 175.035 175.510 0.104 0.000 1.059 211 N CA -0.156 52.952 53.050 0.097 0.000 0.720 211 N CB -0.796 37.732 38.487 0.068 0.000 0.983 211 N HN 0.322 nan 8.380 nan 0.000 0.544 212 L N -0.232 121.069 121.223 0.129 0.000 2.456 212 L HA 0.165 4.505 4.340 -0.000 0.000 0.246 212 L C 0.751 177.657 176.870 0.060 0.000 1.238 212 L CA 0.384 55.277 54.840 0.089 0.000 0.826 212 L CB 0.112 42.223 42.059 0.088 0.000 1.150 212 L HN 0.128 nan 8.230 nan 0.000 0.514 213 K N 1.228 121.651 120.400 0.038 0.000 2.752 213 K HA 0.454 4.774 4.320 -0.000 0.000 0.199 213 K C -1.189 175.421 176.600 0.016 0.000 1.069 213 K CA 0.073 56.377 56.287 0.028 0.000 1.033 213 K CB 0.683 33.197 32.500 0.023 0.000 1.229 213 K HN 0.335 nan 8.250 nan 0.000 0.572 214 I N 2.969 123.554 120.570 0.026 0.000 2.287 214 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 214 I C 0.135 176.282 176.117 0.049 0.000 1.069 214 I CA -0.681 60.632 61.300 0.021 0.000 1.237 214 I CB 0.572 38.600 38.000 0.046 0.000 1.418 214 I HN 0.176 nan 8.210 nan 0.000 0.481 215 K N 3.668 124.082 120.400 0.023 0.000 2.550 215 K HA -0.014 4.306 4.320 -0.000 0.000 0.280 215 K C 1.009 177.701 176.600 0.153 0.000 0.987 215 K CA 0.546 56.864 56.287 0.052 0.000 1.048 215 K CB 0.384 32.895 32.500 0.019 0.000 0.879 215 K HN 0.734 nan 8.250 nan 0.000 0.491 216 T N -1.481 113.152 114.554 0.131 0.000 3.209 216 T HA 0.081 4.431 4.350 -0.000 0.000 0.295 216 T C -0.539 174.200 174.700 0.065 0.000 0.977 216 T CA -0.670 61.513 62.100 0.138 0.000 0.922 216 T CB -0.012 68.893 68.868 0.062 0.000 1.152 216 T HN 0.410 nan 8.240 nan 0.000 0.527 217 D N 2.082 122.521 120.400 0.066 0.000 2.458 217 D HA 0.362 5.002 4.640 -0.000 0.000 0.243 217 D C 0.747 177.082 176.300 0.059 0.000 1.146 217 D CA -0.249 53.776 54.000 0.041 0.000 0.877 217 D CB 0.701 41.521 40.800 0.032 0.000 1.176 217 D HN 0.152 nan 8.370 nan 0.000 0.461 218 L N 1.556 122.795 121.223 0.026 0.000 3.839 218 L HA -0.236 4.104 4.340 -0.000 0.000 0.416 218 L C 0.887 177.782 176.870 0.041 0.000 1.195 218 L CA 0.371 55.226 54.840 0.025 0.000 0.946 218 L CB -0.927 41.153 42.059 0.035 0.000 1.891 218 L HN 0.699 nan 8.230 nan 0.000 0.963 219 L N -1.171 120.036 121.223 -0.027 0.000 2.072 219 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 219 L C 2.070 178.773 176.870 -0.278 0.000 1.079 219 L CA 1.738 56.392 54.840 -0.310 0.000 0.752 219 L CB 0.177 41.934 42.059 -0.504 0.000 0.906 219 L HN 0.399 nan 8.230 nan 0.000 0.436 220 E N -0.029 120.074 120.200 -0.161 0.000 2.204 220 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 220 E C 2.028 178.578 176.600 -0.084 0.000 0.989 220 E CA 0.832 57.157 56.400 -0.124 0.000 0.824 220 E CB 0.005 29.652 29.700 -0.087 0.000 0.756 220 E HN 0.487 nan 8.360 nan 0.000 0.477 221 E N 0.722 120.888 120.200 -0.056 0.000 2.011 221 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 221 E C 2.121 178.709 176.600 -0.021 0.000 0.980 221 E CA 0.739 57.121 56.400 -0.029 0.000 0.814 221 E CB -0.398 29.297 29.700 -0.009 0.000 0.775 221 E HN 0.312 nan 8.360 nan 0.000 0.454 222 Q N 0.574 120.380 119.800 0.010 0.000 2.096 222 Q HA -0.163 4.177 4.340 -0.000 0.000 0.208 222 Q C 2.369 178.377 176.000 0.015 0.000 0.993 222 Q CA 1.605 57.441 55.803 0.055 0.000 0.862 222 Q CB -0.325 28.534 28.738 0.202 0.000 0.915 222 Q HN 0.113 nan 8.270 nan 0.000 0.416 223 V N 1.312 121.181 119.914 -0.076 0.000 2.343 223 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 223 V C 2.354 178.413 176.094 -0.059 0.000 1.051 223 V CA 1.586 63.827 62.300 -0.098 0.000 1.036 223 V CB -0.483 31.218 31.823 -0.202 0.000 0.654 223 V HN 0.301 nan 8.190 nan 0.000 0.451 224 K N 0.011 120.377 120.400 -0.056 0.000 2.020 224 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 224 K C 2.332 178.917 176.600 -0.025 0.000 1.050 224 K CA 1.724 57.988 56.287 -0.039 0.000 0.929 224 K CB -0.568 31.911 32.500 -0.035 0.000 0.714 224 K HN 0.475 nan 8.250 nan 0.000 0.443 225 A N 1.615 124.425 122.820 -0.018 0.000 1.859 225 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 225 A C 2.244 179.820 177.584 -0.013 0.000 1.198 225 A CA 1.656 53.686 52.037 -0.013 0.000 0.629 225 A CB -0.915 18.081 19.000 -0.006 0.000 0.830 225 A HN 0.251 nan 8.150 nan 0.000 0.446 226 L N -0.550 120.668 121.223 -0.009 0.000 2.187 226 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 226 L C 2.223 179.085 176.870 -0.015 0.000 1.100 226 L CA 1.599 56.434 54.840 -0.010 0.000 0.765 226 L CB -0.592 41.467 42.059 -0.000 0.000 0.904 226 L HN 0.462 nan 8.230 nan 0.000 0.437 227 D N -0.379 120.010 120.400 -0.018 0.000 2.117 227 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 227 D C 2.067 178.361 176.300 -0.011 0.000 0.982 227 D CA 0.851 54.841 54.000 -0.016 0.000 0.828 227 D CB 0.191 40.978 40.800 -0.020 0.000 0.967 227 D HN 0.176 nan 8.370 nan 0.000 0.464 228 E N 0.771 120.963 120.200 -0.012 0.000 2.048 228 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 228 E C 2.206 178.801 176.600 -0.008 0.000 1.021 228 E CA 1.162 57.556 56.400 -0.010 0.000 0.825 228 E CB -0.702 28.990 29.700 -0.013 0.000 0.756 228 E HN 0.587 nan 8.360 nan 0.000 0.454 229 Q N -0.074 119.719 119.800 -0.012 0.000 1.975 229 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 229 Q C 2.318 178.314 176.000 -0.005 0.000 0.990 229 Q CA 1.243 57.038 55.803 -0.013 0.000 0.845 229 Q CB -0.397 28.329 28.738 -0.019 0.000 0.913 229 Q HN 0.221 nan 8.270 nan 0.000 0.420 230 I N 1.510 122.075 120.570 -0.007 0.000 2.530 230 I HA -0.239 3.931 4.170 -0.000 0.000 0.257 230 I C 2.268 178.388 176.117 0.006 0.000 1.179 230 I CA 1.328 62.625 61.300 -0.005 0.000 1.440 230 I CB -0.663 37.330 38.000 -0.011 0.000 1.087 230 I HN 0.196 nan 8.210 nan 0.000 0.440 231 K N 0.814 121.218 120.400 0.007 0.000 2.167 231 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 231 K C 1.973 178.586 176.600 0.023 0.000 1.052 231 K CA 0.874 57.170 56.287 0.015 0.000 0.956 231 K CB 0.130 32.636 32.500 0.009 0.000 0.735 231 K HN 0.259 nan 8.250 nan 0.000 0.451 232 K N 0.574 120.985 120.400 0.018 0.000 2.057 232 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 232 K C 2.176 178.801 176.600 0.042 0.000 1.049 232 K CA 1.374 57.676 56.287 0.025 0.000 0.931 232 K CB -0.113 32.396 32.500 0.015 0.000 0.714 232 K HN 0.196 nan 8.250 nan 0.000 0.440 233 I N 1.010 121.604 120.570 0.040 0.000 2.439 233 I HA -0.186 3.983 4.170 -0.000 0.000 0.251 233 I C 2.058 178.228 176.117 0.089 0.000 1.139 233 I CA 0.947 62.282 61.300 0.059 0.000 1.438 233 I CB -0.199 37.819 38.000 0.031 0.000 1.085 233 I HN 0.179 nan 8.210 nan 0.000 0.427 234 E N 0.923 121.165 120.200 0.069 0.000 2.070 234 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 234 E C 2.070 178.742 176.600 0.121 0.000 1.004 234 E CA 1.498 57.957 56.400 0.099 0.000 0.805 234 E CB -0.056 29.684 29.700 0.066 0.000 0.744 234 E HN 0.501 nan 8.360 nan 0.000 0.451 235 E N 0.437 120.685 120.200 0.080 0.000 2.047 235 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 235 E C 2.205 178.847 176.600 0.071 0.000 0.987 235 E CA 0.864 57.302 56.400 0.064 0.000 0.799 235 E CB -0.002 29.723 29.700 0.041 0.000 0.752 235 E HN 0.289 nan 8.360 nan 0.000 0.449 236 Q N -0.486 119.365 119.800 0.085 0.000 2.167 236 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 236 Q C 1.837 177.908 176.000 0.118 0.000 0.970 236 Q CA 1.100 56.955 55.803 0.087 0.000 0.855 236 Q CB -0.120 28.671 28.738 0.088 0.000 0.911 236 Q HN 0.314 nan 8.270 nan 0.000 0.438 237 Y N 1.572 121.884 120.300 0.020 0.000 2.184 237 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 237 Y C 2.253 178.164 175.900 0.019 0.000 1.129 237 Y CA 1.360 59.472 58.100 0.020 0.000 1.144 237 Y CB 0.019 38.493 38.460 0.022 0.000 0.995 237 Y HN -0.145 nan 8.280 nan 0.000 0.513 238 K N 0.513 120.923 120.400 0.016 0.000 2.063 238 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 238 K C 1.888 178.433 176.600 -0.091 0.000 1.048 238 K CA 2.099 58.347 56.287 -0.064 0.000 0.928 238 K CB -0.177 32.331 32.500 0.014 0.000 0.713 238 K HN 0.489 nan 8.250 nan 0.000 0.442 239 E N 0.476 120.650 120.200 -0.043 0.000 2.058 239 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 239 E C 1.972 178.533 176.600 -0.064 0.000 0.997 239 E CA 1.272 57.651 56.400 -0.036 0.000 0.801 239 E CB -0.134 29.564 29.700 -0.003 0.000 0.746 239 E HN 0.169 nan 8.360 nan 0.000 0.450 240 L N 1.072 122.242 121.223 -0.089 0.000 2.083 240 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 240 L C 2.072 178.847 176.870 -0.158 0.000 1.083 240 L CA 1.817 56.596 54.840 -0.102 0.000 0.752 240 L CB -0.264 41.743 42.059 -0.086 0.000 0.899 240 L HN 0.052 nan 8.230 nan 0.000 0.433 241 Q N -0.860 118.784 119.800 -0.261 0.000 2.187 241 Q HA -0.184 4.156 4.340 -0.000 0.000 0.199 241 Q C 2.138 178.064 176.000 -0.124 0.000 0.957 241 Q CA 1.389 57.053 55.803 -0.232 0.000 0.857 241 Q CB 0.076 28.618 28.738 -0.326 0.000 0.929 241 Q HN 0.603 nan 8.270 nan 0.000 0.453 242 E N 0.514 120.653 120.200 -0.101 0.000 2.031 242 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 242 E C 1.750 178.322 176.600 -0.047 0.000 0.994 242 E CA 1.246 57.610 56.400 -0.059 0.000 0.800 242 E CB 0.190 29.864 29.700 -0.044 0.000 0.752 242 E HN 0.137 nan 8.360 nan 0.000 0.447 243 K N 0.356 120.728 120.400 -0.046 0.000 2.020 243 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 243 K C 2.078 178.659 176.600 -0.032 0.000 1.050 243 K CA 1.649 57.917 56.287 -0.033 0.000 0.929 243 K CB -0.124 32.359 32.500 -0.028 0.000 0.714 243 K HN 0.136 nan 8.250 nan 0.000 0.443 244 Q N 0.148 119.923 119.800 -0.043 0.000 2.576 244 Q HA -0.123 4.217 4.340 -0.000 0.000 0.218 244 Q C 1.405 177.389 176.000 -0.026 0.000 0.983 244 Q CA 0.775 56.558 55.803 -0.034 0.000 0.920 244 Q CB 0.211 28.923 28.738 -0.044 0.000 0.973 244 Q HN 0.131 nan 8.270 nan 0.000 0.528 245 K N -0.328 120.056 120.400 -0.027 0.000 2.286 245 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 245 K C 0.540 177.131 176.600 -0.014 0.000 1.078 245 K CA 0.615 56.890 56.287 -0.020 0.000 0.957 245 K CB 0.835 33.322 32.500 -0.023 0.000 1.018 245 K HN 0.024 nan 8.250 nan 0.000 0.484 246 E N 0.000 120.191 120.200 -0.015 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 246 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 246 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440