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 2a4a_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYTEKFAAWS VICLTDHTFL DENGTEDDIR ELCNESVKTC PFAAAVCVYP DATA SEQUENCE KFVKFINEKI KQEINPFKPK IACVINFPYG TDSMEKVLND TEKALDDGAD DATA SEQUENCE EIDLVINYKK IIENTDEGLK EATKLTQSVK KLLTNKILKV IIEVGELKTE DATA SEQUENCE DLIIKTTLAV LNGNADFIKT STGKVQINAT PSSVEYIIKA IKEYIKNNPE DATA SEQUENCE KNNKIGLKVS GGISDLNTAS HYILLARRFL SXXXXXXDNF RIGSSSLVIK DATA SEQUENCE LRKVIS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.414 175.510 -0.161 0.000 1.280 3 N CA 0.000 52.926 53.050 -0.207 0.000 0.885 3 N CB 0.000 38.433 38.487 -0.091 0.000 1.341 4 Y N 0.285 120.609 120.300 0.040 0.000 2.314 4 Y HA -0.034 4.515 4.550 -0.002 0.000 0.293 4 Y C 2.341 178.299 175.900 0.097 0.000 1.129 4 Y CA 1.392 59.522 58.100 0.050 0.000 1.201 4 Y CB -0.277 38.185 38.460 0.004 0.000 0.999 4 Y HN 0.297 nan 8.280 nan 0.000 0.541 5 T N -0.172 114.514 114.554 0.220 0.000 2.652 5 T HA -0.270 4.078 4.350 -0.003 0.000 0.267 5 T C 1.810 176.630 174.700 0.200 0.000 1.039 5 T CA 1.782 64.009 62.100 0.211 0.000 1.153 5 T CB -0.295 68.653 68.868 0.134 0.000 0.863 5 T HN 0.463 nan 8.240 nan 0.000 0.428 6 E N 0.935 121.210 120.200 0.124 0.000 2.077 6 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 6 E C 2.138 178.811 176.600 0.123 0.000 0.989 6 E CA 1.136 57.591 56.400 0.091 0.000 0.800 6 E CB -0.016 29.714 29.700 0.049 0.000 0.746 6 E HN 0.407 nan 8.360 nan 0.000 0.452 7 K N -0.337 120.159 120.400 0.161 0.000 2.097 7 K HA -0.142 4.177 4.320 -0.003 0.000 0.205 7 K C 2.006 178.788 176.600 0.303 0.000 1.050 7 K CA 1.208 57.625 56.287 0.216 0.000 0.938 7 K CB -0.256 32.382 32.500 0.231 0.000 0.718 7 K HN 0.162 nan 8.250 nan 0.000 0.442 8 F N 1.635 121.662 119.950 0.130 0.000 2.113 8 F HA -0.076 4.449 4.527 -0.004 0.000 0.297 8 F C 2.108 177.983 175.800 0.125 0.000 1.103 8 F CA 1.142 59.194 58.000 0.086 0.000 1.248 8 F CB -0.596 38.414 39.000 0.017 0.000 0.999 8 F HN -0.059 nan 8.300 nan 0.000 0.475 9 A N 0.803 123.542 122.820 -0.135 0.000 1.908 9 A HA -0.074 4.245 4.320 -0.003 0.000 0.218 9 A C 2.473 180.015 177.584 -0.070 0.000 1.181 9 A CA 2.074 53.987 52.037 -0.207 0.000 0.627 9 A CB -1.649 17.312 19.000 -0.065 0.000 0.818 9 A HN 0.543 nan 8.150 nan 0.000 0.445 10 A N -1.338 121.506 122.820 0.040 0.000 1.908 10 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 10 A C 2.091 179.734 177.584 0.099 0.000 1.181 10 A CA 1.528 53.605 52.037 0.068 0.000 0.627 10 A CB -0.871 18.182 19.000 0.089 0.000 0.818 10 A HN 0.846 nan 8.150 nan 0.000 0.445 11 W N 1.383 122.657 121.300 -0.043 0.000 2.354 11 W HA -0.149 4.509 4.660 -0.003 0.000 0.315 11 W C 2.251 178.725 176.519 -0.074 0.000 1.206 11 W CA 2.007 59.334 57.345 -0.031 0.000 1.290 11 W CB -0.799 28.676 29.460 0.026 0.000 1.152 11 W HN 0.400 nan 8.180 nan 0.000 0.489 12 S N 0.643 116.446 115.700 0.171 0.000 2.370 12 S HA -0.195 4.274 4.470 -0.003 0.000 0.226 12 S C 1.873 176.488 174.600 0.024 0.000 1.033 12 S CA 1.748 59.965 58.200 0.029 0.000 1.011 12 S CB -0.751 62.308 63.200 -0.236 0.000 0.852 12 S HN 0.109 nan 8.310 nan 0.000 0.457 13 V N 1.985 121.903 119.914 0.008 0.000 2.358 13 V HA -0.123 3.995 4.120 -0.003 0.000 0.246 13 V C 2.052 178.166 176.094 0.033 0.000 1.047 13 V CA 1.305 63.626 62.300 0.035 0.000 1.035 13 V CB -0.664 31.181 31.823 0.037 0.000 0.658 13 V HN 0.449 nan 8.190 nan 0.000 0.452 14 I N -0.276 120.288 120.570 -0.011 0.000 2.194 14 I HA -0.325 3.843 4.170 -0.003 0.000 0.246 14 I C 2.513 178.612 176.117 -0.031 0.000 1.093 14 I CA 1.666 62.933 61.300 -0.054 0.000 1.355 14 I CB -0.565 37.348 38.000 -0.145 0.000 1.046 14 I HN 0.357 nan 8.210 nan 0.000 0.413 15 C N 0.515 119.805 119.300 -0.018 0.000 2.409 15 C HA -0.118 4.340 4.460 -0.003 0.000 0.284 15 C C 2.285 177.306 174.990 0.053 0.000 1.354 15 C CA 0.672 59.701 59.018 0.018 0.000 1.787 15 C CB -1.212 26.564 27.740 0.060 0.000 1.900 15 C HN 0.468 nan 8.230 nan 0.000 0.520 16 L N -0.558 120.711 121.223 0.076 0.000 2.693 16 L HA 0.118 4.456 4.340 -0.003 0.000 0.235 16 L C 0.487 177.414 176.870 0.095 0.000 1.127 16 L CA 0.274 55.189 54.840 0.124 0.000 0.914 16 L CB -0.248 41.943 42.059 0.219 0.000 1.193 16 L HN 0.150 nan 8.230 nan 0.000 0.502 17 T N -0.315 114.272 114.554 0.055 0.000 2.837 17 T HA 0.224 4.572 4.350 -0.003 0.000 0.285 17 T C -0.441 174.273 174.700 0.023 0.000 0.984 17 T CA -0.444 61.681 62.100 0.042 0.000 1.049 17 T CB 1.482 70.376 68.868 0.043 0.000 0.947 17 T HN -0.109 nan 8.240 nan 0.000 0.472 18 D N 2.267 122.669 120.400 0.003 0.000 2.393 18 D HA 0.141 4.779 4.640 -0.003 0.000 0.232 18 D C -0.064 176.274 176.300 0.063 0.000 1.192 18 D CA -0.259 53.740 54.000 -0.003 0.000 0.882 18 D CB 0.202 40.959 40.800 -0.072 0.000 1.038 18 D HN 0.441 nan 8.370 nan 0.000 0.499 19 H N 1.425 120.483 119.070 -0.020 0.000 2.819 19 H HA 0.250 4.804 4.556 -0.003 0.000 0.303 19 H C -0.543 174.794 175.328 0.015 0.000 1.058 19 H CA 0.190 56.239 56.048 0.002 0.000 1.471 19 H CB 0.267 30.034 29.762 0.009 0.000 1.480 19 H HN 0.049 nan 8.280 nan 0.000 0.517 20 T N 6.523 120.969 114.554 -0.181 0.000 2.829 20 T HA 0.335 4.683 4.350 -0.003 0.000 0.280 20 T C -1.109 173.524 174.700 -0.111 0.000 0.999 20 T CA -0.545 61.471 62.100 -0.140 0.000 0.983 20 T CB 0.562 69.371 68.868 -0.100 0.000 0.968 20 T HN 0.475 nan 8.240 nan 0.000 0.446 21 F N 3.740 123.568 119.950 -0.203 0.000 2.612 21 F HA 0.534 5.059 4.527 -0.003 0.000 0.332 21 F C -0.817 174.950 175.800 -0.055 0.000 1.167 21 F CA -0.961 56.956 58.000 -0.138 0.000 0.970 21 F CB 0.800 39.702 39.000 -0.164 0.000 1.234 21 F HN 0.438 nan 8.300 nan 0.000 0.453 22 L N 4.852 125.765 121.223 -0.517 0.000 3.347 22 L HA 0.280 4.618 4.340 -0.003 0.000 0.306 22 L C -0.798 175.975 176.870 -0.162 0.000 1.301 22 L CA -0.275 54.430 54.840 -0.225 0.000 0.985 22 L CB 0.216 42.122 42.059 -0.255 0.000 1.400 22 L HN 0.412 nan 8.230 nan 0.000 0.601 23 D N 0.932 120.903 120.400 -0.714 0.000 2.339 23 D HA 0.082 4.720 4.640 -0.003 0.000 0.256 23 D C 1.038 177.289 176.300 -0.081 0.000 1.214 23 D CA 0.061 53.824 54.000 -0.395 0.000 0.877 23 D CB 1.682 42.170 40.800 -0.520 0.000 1.111 23 D HN 0.103 nan 8.370 nan 0.000 0.478 24 E N 1.256 121.447 120.200 -0.015 0.000 2.160 24 E HA -0.143 4.205 4.350 -0.003 0.000 0.195 24 E C 0.928 177.522 176.600 -0.009 0.000 0.991 24 E CA 0.918 57.249 56.400 -0.115 0.000 0.810 24 E CB 0.053 29.653 29.700 -0.166 0.000 0.742 24 E HN 0.290 nan 8.360 nan 0.000 0.466 25 N N 0.599 119.325 118.700 0.042 0.000 2.449 25 N HA 0.040 4.778 4.740 -0.003 0.000 0.191 25 N C 0.399 176.008 175.510 0.165 0.000 1.161 25 N CA 0.508 53.603 53.050 0.076 0.000 0.863 25 N CB 0.026 38.542 38.487 0.049 0.000 0.980 25 N HN 0.097 nan 8.380 nan 0.000 0.458 26 G N 0.039 109.018 108.800 0.299 0.000 2.667 26 G HA2 0.284 4.242 3.960 -0.003 0.000 0.250 26 G HA3 0.284 4.242 3.960 -0.003 0.000 0.250 26 G C 0.368 175.421 174.900 0.256 0.000 1.212 26 G CA -0.054 45.280 45.100 0.390 0.000 0.874 26 G HN 0.230 nan 8.290 nan 0.000 0.561 27 T N -2.684 111.850 114.554 -0.033 0.000 2.910 27 T HA 0.420 4.768 4.350 -0.003 0.000 0.287 27 T C 0.909 175.322 174.700 -0.477 0.000 1.050 27 T CA -0.497 61.544 62.100 -0.099 0.000 1.011 27 T CB 2.041 70.851 68.868 -0.098 0.000 1.195 27 T HN 0.481 nan 8.240 nan 0.000 0.540 28 E N 0.239 120.164 120.200 -0.458 0.000 2.160 28 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 28 E C 1.315 177.601 176.600 -0.522 0.000 0.991 28 E CA 1.408 57.297 56.400 -0.852 0.000 0.810 28 E CB -0.100 28.941 29.700 -1.099 0.000 0.742 28 E HN 0.582 nan 8.360 nan 0.000 0.466 29 D N 1.058 121.258 120.400 -0.334 0.000 2.104 29 D HA -0.162 4.476 4.640 -0.003 0.000 0.194 29 D C 1.551 177.672 176.300 -0.299 0.000 0.994 29 D CA 1.020 54.885 54.000 -0.225 0.000 0.830 29 D CB -0.300 40.403 40.800 -0.161 0.000 0.959 29 D HN 0.167 nan 8.370 nan 0.000 0.452 30 D N 0.472 120.598 120.400 -0.455 0.000 2.117 30 D HA -0.121 4.517 4.640 -0.003 0.000 0.197 30 D C 2.185 178.034 176.300 -0.753 0.000 0.987 30 D CA 0.501 54.065 54.000 -0.727 0.000 0.829 30 D CB -0.024 40.054 40.800 -1.204 0.000 0.961 30 D HN 0.200 nan 8.370 nan 0.000 0.460 31 I N 0.875 121.032 120.570 -0.688 0.000 2.252 31 I HA -0.161 4.007 4.170 -0.003 0.000 0.245 31 I C 2.515 178.544 176.117 -0.146 0.000 1.102 31 I CA 0.709 61.750 61.300 -0.431 0.000 1.385 31 I CB -0.988 36.748 38.000 -0.441 0.000 1.064 31 I HN -0.006 nan 8.210 nan 0.000 0.414 32 R N 1.058 121.533 120.500 -0.042 0.000 2.081 32 R HA -0.241 4.097 4.340 -0.003 0.000 0.235 32 R C 2.261 178.518 176.300 -0.072 0.000 1.131 32 R CA 1.853 57.953 56.100 -0.001 0.000 0.960 32 R CB -0.100 30.233 30.300 0.056 0.000 0.856 32 R HN 0.188 nan 8.270 nan 0.000 0.436 33 E N 0.601 120.731 120.200 -0.117 0.000 2.077 33 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 33 E C 1.835 178.407 176.600 -0.046 0.000 0.989 33 E CA 1.239 57.586 56.400 -0.089 0.000 0.800 33 E CB -0.362 29.264 29.700 -0.123 0.000 0.746 33 E HN 0.321 nan 8.360 nan 0.000 0.452 34 L N -0.118 121.040 121.223 -0.108 0.000 2.012 34 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 34 L C 2.324 179.260 176.870 0.111 0.000 1.073 34 L CA 2.006 56.824 54.840 -0.037 0.000 0.748 34 L CB -0.693 41.263 42.059 -0.171 0.000 0.891 34 L HN 0.318 nan 8.230 nan 0.000 0.431 35 C N -0.491 118.835 119.300 0.043 0.000 2.446 35 C HA -0.092 4.366 4.460 -0.003 0.000 0.277 35 C C 2.458 177.538 174.990 0.149 0.000 1.275 35 C CA 1.045 60.138 59.018 0.125 0.000 1.727 35 C CB -1.595 26.046 27.740 -0.166 0.000 2.010 35 C HN 0.643 nan 8.230 nan 0.000 0.486 36 N N 0.864 119.588 118.700 0.041 0.000 2.104 36 N HA -0.145 4.593 4.740 -0.003 0.000 0.190 36 N C 1.640 177.161 175.510 0.019 0.000 1.024 36 N CA 1.331 54.393 53.050 0.021 0.000 0.853 36 N CB -0.224 38.259 38.487 -0.008 0.000 1.008 36 N HN 0.603 nan 8.380 nan 0.000 0.424 37 E N -0.084 120.146 120.200 0.050 0.000 2.110 37 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 37 E C 1.964 178.531 176.600 -0.054 0.000 0.988 37 E CA 1.369 57.780 56.400 0.019 0.000 0.804 37 E CB -0.120 29.651 29.700 0.118 0.000 0.745 37 E HN 0.467 nan 8.360 nan 0.000 0.458 38 S N 0.461 116.183 115.700 0.036 0.000 2.447 38 S HA -0.094 4.374 4.470 -0.003 0.000 0.233 38 S C 1.891 176.385 174.600 -0.176 0.000 1.006 38 S CA 1.090 59.266 58.200 -0.040 0.000 0.957 38 S CB -0.031 63.216 63.200 0.079 0.000 0.773 38 S HN 0.219 nan 8.310 nan 0.000 0.507 39 V N -2.732 117.039 119.914 -0.239 0.000 3.253 39 V HA 0.456 4.574 4.120 -0.003 0.000 0.320 39 V C 1.620 177.631 176.094 -0.139 0.000 1.442 39 V CA -0.188 61.786 62.300 -0.543 0.000 1.097 39 V CB -0.375 30.877 31.823 -0.952 0.000 1.008 39 V HN 0.274 nan 8.190 nan 0.000 0.463 40 K N 1.601 121.974 120.400 -0.044 0.000 2.015 40 K HA -0.135 4.183 4.320 -0.003 0.000 0.220 40 K C 1.019 177.650 176.600 0.051 0.000 1.055 40 K CA 2.621 58.907 56.287 -0.002 0.000 0.951 40 K CB -0.129 32.360 32.500 -0.019 0.000 0.725 40 K HN 0.706 nan 8.250 nan 0.000 0.449 41 T N -2.100 112.489 114.554 0.060 0.000 2.633 41 T HA 0.095 4.443 4.350 -0.003 0.000 0.262 41 T C 0.911 175.640 174.700 0.048 0.000 0.920 41 T CA -0.657 61.478 62.100 0.059 0.000 1.062 41 T CB 0.632 69.496 68.868 -0.007 0.000 1.390 41 T HN 0.244 nan 8.240 nan 0.000 0.549 42 C N 2.135 121.356 119.300 -0.131 0.000 2.413 42 C HA 0.035 4.493 4.460 -0.003 0.000 0.278 42 C C -1.389 173.235 174.990 -0.609 0.000 1.224 42 C CA 1.066 59.899 59.018 -0.308 0.000 1.732 42 C CB -1.359 26.312 27.740 -0.115 0.000 2.050 42 C HN 0.614 nan 8.230 nan 0.000 0.463 43 P HA 0.181 nan 4.420 nan 0.000 0.276 43 P C -0.804 176.338 177.300 -0.263 0.000 1.253 43 P CA 0.495 63.121 63.100 -0.789 0.000 0.766 43 P CB 0.087 31.017 31.700 -1.283 0.000 0.845 44 F N 1.729 121.527 119.950 -0.253 0.000 2.379 44 F HA 0.483 5.009 4.527 -0.002 0.000 0.332 44 F C 1.277 176.967 175.800 -0.183 0.000 1.096 44 F CA -1.896 55.977 58.000 -0.211 0.000 1.105 44 F CB 0.175 39.055 39.000 -0.199 0.000 1.189 44 F HN 0.322 nan 8.300 nan 0.000 0.515 45 A N 1.623 124.457 122.820 0.023 0.000 2.466 45 A HA 0.462 4.780 4.320 -0.003 0.000 0.238 45 A C 1.232 178.810 177.584 -0.011 0.000 1.074 45 A CA 0.274 52.301 52.037 -0.015 0.000 0.774 45 A CB -0.175 18.817 19.000 -0.013 0.000 1.015 45 A HN 0.996 nan 8.150 nan 0.000 0.498 46 A N 1.207 124.025 122.820 -0.003 0.000 1.933 46 A HA 0.383 4.701 4.320 -0.003 0.000 0.218 46 A C 1.217 178.778 177.584 -0.038 0.000 1.175 46 A CA 2.096 54.126 52.037 -0.011 0.000 0.628 46 A CB -0.469 18.529 19.000 -0.004 0.000 0.814 46 A HN 2.357 nan 8.150 nan 0.000 0.444 47 A N -1.854 120.948 122.820 -0.030 0.000 2.610 47 A HA 0.561 4.879 4.320 -0.003 0.000 0.291 47 A C -0.649 176.952 177.584 0.028 0.000 1.086 47 A CA 0.049 52.072 52.037 -0.023 0.000 0.677 47 A CB 0.678 19.647 19.000 -0.053 0.000 1.278 47 A HN 1.248 nan 8.150 nan 0.000 0.414 48 V N -1.810 118.144 119.914 0.066 0.000 2.472 48 V HA 0.710 4.828 4.120 -0.003 0.000 0.290 48 V C -0.035 176.070 176.094 0.018 0.000 1.037 48 V CA -0.794 61.556 62.300 0.083 0.000 0.908 48 V CB 0.667 32.586 31.823 0.160 0.000 0.985 48 V HN 1.385 nan 8.190 nan 0.000 0.454 49 C N 6.797 126.080 119.300 -0.028 0.000 2.301 49 C HA 0.904 5.363 4.460 -0.003 0.000 0.323 49 C C -0.073 174.855 174.990 -0.102 0.000 1.265 49 C CA 0.367 59.330 59.018 -0.092 0.000 1.503 49 C CB -0.267 27.388 27.740 -0.142 0.000 2.195 49 C HN 1.326 nan 8.230 nan 0.000 0.477 50 V N 3.853 123.712 119.914 -0.093 0.000 3.182 50 V HA 0.623 4.741 4.120 -0.003 0.000 0.308 50 V C -1.117 174.929 176.094 -0.079 0.000 1.240 50 V CA -1.043 61.255 62.300 -0.003 0.000 1.063 50 V CB 1.101 33.024 31.823 0.168 0.000 1.076 50 V HN 0.751 nan 8.190 nan 0.000 0.446 51 Y N 1.214 121.549 120.300 0.058 0.000 2.379 51 Y HA 0.333 4.882 4.550 -0.003 0.000 0.337 51 Y C -1.392 174.526 175.900 0.029 0.000 1.238 51 Y CA -0.616 57.490 58.100 0.010 0.000 1.405 51 Y CB 1.085 39.574 38.460 0.049 0.000 1.310 51 Y HN 0.485 nan 8.280 nan 0.000 0.569 52 P HA -0.254 nan 4.420 nan 0.000 0.217 52 P C 0.924 178.242 177.300 0.029 0.000 1.148 52 P CA 2.151 65.299 63.100 0.081 0.000 0.828 52 P CB 0.123 31.863 31.700 0.068 0.000 0.783 53 K N -1.652 118.713 120.400 -0.058 0.000 2.360 53 K HA -0.084 4.235 4.320 -0.003 0.000 0.201 53 K C 0.942 177.328 176.600 -0.357 0.000 1.046 53 K CA 1.571 57.692 56.287 -0.276 0.000 0.945 53 K CB -0.952 31.263 32.500 -0.476 0.000 0.750 53 K HN 0.082 nan 8.250 nan 0.000 0.464 54 F N -0.137 119.867 119.950 0.090 0.000 2.678 54 F HA 0.248 4.773 4.527 -0.003 0.000 0.305 54 F C 1.509 177.387 175.800 0.130 0.000 1.090 54 F CA -0.715 57.354 58.000 0.114 0.000 1.272 54 F CB 0.395 39.467 39.000 0.119 0.000 1.060 54 F HN -0.209 nan 8.300 nan 0.000 0.576 55 V N 0.264 120.305 119.914 0.212 0.000 2.343 55 V HA -0.310 3.809 4.120 -0.003 0.000 0.247 55 V C 2.569 178.727 176.094 0.107 0.000 1.051 55 V CA 1.991 64.371 62.300 0.133 0.000 1.036 55 V CB -0.440 31.428 31.823 0.076 0.000 0.654 55 V HN 0.248 nan 8.190 nan 0.000 0.451 56 K N -0.529 119.936 120.400 0.108 0.000 2.026 56 K HA -0.229 4.089 4.320 -0.003 0.000 0.208 56 K C 2.110 178.772 176.600 0.103 0.000 1.048 56 K CA 1.921 58.258 56.287 0.083 0.000 0.929 56 K CB -0.343 32.201 32.500 0.073 0.000 0.713 56 K HN 0.373 nan 8.250 nan 0.000 0.439 57 F N 1.675 121.650 119.950 0.041 0.000 2.091 57 F HA -0.218 4.307 4.527 -0.003 0.000 0.299 57 F C 1.669 177.444 175.800 -0.043 0.000 1.103 57 F CA 1.621 59.638 58.000 0.028 0.000 1.228 57 F CB -0.220 38.851 39.000 0.118 0.000 0.984 57 F HN -0.006 nan 8.300 nan 0.000 0.477 58 I N 0.161 120.648 120.570 -0.137 0.000 2.202 58 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 58 I C 2.186 178.118 176.117 -0.308 0.000 1.091 58 I CA 1.781 62.880 61.300 -0.334 0.000 1.368 58 I CB -0.738 37.165 38.000 -0.161 0.000 1.058 58 I HN 0.199 nan 8.210 nan 0.000 0.410 59 N N 0.465 119.079 118.700 -0.143 0.000 2.244 59 N HA -0.159 4.579 4.740 -0.003 0.000 0.183 59 N C 1.615 177.054 175.510 -0.119 0.000 1.016 59 N CA 1.377 54.370 53.050 -0.096 0.000 0.866 59 N CB 0.203 38.672 38.487 -0.030 0.000 0.980 59 N HN 0.405 nan 8.380 nan 0.000 0.430 60 E N -0.766 119.347 120.200 -0.146 0.000 2.101 60 E HA 0.069 4.417 4.350 -0.003 0.000 0.194 60 E C 1.547 178.021 176.600 -0.210 0.000 0.950 60 E CA -0.004 56.318 56.400 -0.130 0.000 0.917 60 E CB 0.004 29.665 29.700 -0.065 0.000 0.963 60 E HN 0.020 nan 8.360 nan 0.000 0.476 61 K N 1.062 121.270 120.400 -0.320 0.000 1.985 61 K HA -0.101 4.217 4.320 -0.003 0.000 0.210 61 K C 2.147 178.461 176.600 -0.476 0.000 1.047 61 K CA 0.997 57.040 56.287 -0.407 0.000 0.932 61 K CB -0.311 31.838 32.500 -0.584 0.000 0.716 61 K HN 0.117 nan 8.250 nan 0.000 0.439 62 I N 1.467 121.623 120.570 -0.690 0.000 2.226 62 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 62 I C 2.045 177.886 176.117 -0.460 0.000 1.100 62 I CA 1.293 62.217 61.300 -0.628 0.000 1.374 62 I CB -0.782 36.718 38.000 -0.833 0.000 1.057 62 I HN 0.174 nan 8.210 nan 0.000 0.413 63 K N 0.341 120.516 120.400 -0.375 0.000 2.280 63 K HA -0.177 4.141 4.320 -0.003 0.000 0.202 63 K C 2.053 178.580 176.600 -0.121 0.000 1.047 63 K CA 0.971 57.146 56.287 -0.187 0.000 0.942 63 K CB -0.036 32.399 32.500 -0.108 0.000 0.739 63 K HN 0.457 nan 8.250 nan 0.000 0.457 64 Q N 0.189 119.899 119.800 -0.149 0.000 2.187 64 Q HA -0.100 4.238 4.340 -0.003 0.000 0.199 64 Q C 1.518 177.463 176.000 -0.092 0.000 0.957 64 Q CA 1.035 56.777 55.803 -0.101 0.000 0.857 64 Q CB 0.279 28.956 28.738 -0.101 0.000 0.929 64 Q HN 0.348 nan 8.270 nan 0.000 0.453 65 E N 0.092 120.213 120.200 -0.131 0.000 2.122 65 E HA 0.015 4.363 4.350 -0.003 0.000 0.190 65 E C 0.034 176.590 176.600 -0.074 0.000 0.977 65 E CA 0.513 56.851 56.400 -0.103 0.000 0.820 65 E CB 0.432 30.052 29.700 -0.134 0.000 0.770 65 E HN 0.227 nan 8.360 nan 0.000 0.462 66 I N 2.065 122.585 120.570 -0.084 0.000 2.405 66 I HA 0.222 4.390 4.170 -0.003 0.000 0.280 66 I C -0.549 175.589 176.117 0.035 0.000 1.027 66 I CA -0.616 60.680 61.300 -0.006 0.000 1.161 66 I CB 0.906 38.941 38.000 0.059 0.000 1.300 66 I HN -0.092 nan 8.210 nan 0.000 0.463 67 N N 7.937 126.655 118.700 0.029 0.000 2.491 67 N HA 0.506 5.244 4.740 -0.003 0.000 0.274 67 N C -2.500 173.038 175.510 0.046 0.000 1.023 67 N CA -1.132 51.940 53.050 0.037 0.000 0.902 67 N CB 1.958 40.453 38.487 0.013 0.000 1.267 67 N HN 0.346 nan 8.380 nan 0.000 0.503 68 P HA 0.399 nan 4.420 nan 0.000 0.282 68 P C -1.237 176.119 177.300 0.093 0.000 1.259 68 P CA -0.466 62.678 63.100 0.074 0.000 0.826 68 P CB 0.901 32.640 31.700 0.065 0.000 1.064 69 F N 1.807 121.718 119.950 -0.066 0.000 2.334 69 F HA 0.306 4.832 4.527 -0.002 0.000 0.367 69 F C 1.482 177.238 175.800 -0.074 0.000 1.115 69 F CA -0.579 57.351 58.000 -0.117 0.000 1.116 69 F CB 1.192 40.118 39.000 -0.124 0.000 1.230 69 F HN 0.340 nan 8.300 nan 0.000 0.484 70 K N 5.161 125.253 120.400 -0.513 0.000 2.098 70 K HA 0.173 4.491 4.320 -0.003 0.000 0.203 70 K C -1.517 174.876 176.600 -0.345 0.000 1.051 70 K CA 0.181 56.312 56.287 -0.260 0.000 0.957 70 K CB -0.643 31.888 32.500 0.052 0.000 0.738 70 K HN 0.374 nan 8.250 nan 0.000 0.447 71 P HA -0.019 nan 4.420 nan 0.000 0.265 71 P C -0.867 176.324 177.300 -0.182 0.000 1.193 71 P CA 0.226 63.098 63.100 -0.380 0.000 0.765 71 P CB 0.559 31.986 31.700 -0.455 0.000 0.823 72 K N 2.527 122.889 120.400 -0.064 0.000 2.319 72 K HA 0.214 4.532 4.320 -0.003 0.000 0.265 72 K C 0.370 176.998 176.600 0.047 0.000 1.000 72 K CA -0.097 56.188 56.287 -0.002 0.000 0.943 72 K CB 0.331 32.817 32.500 -0.024 0.000 0.950 72 K HN 0.449 nan 8.250 nan 0.000 0.485 73 I N 2.047 122.655 120.570 0.062 0.000 2.281 73 I HA 0.116 4.284 4.170 -0.003 0.000 0.293 73 I C 0.192 176.313 176.117 0.006 0.000 1.085 73 I CA -0.455 60.883 61.300 0.062 0.000 1.257 73 I CB 0.927 38.968 38.000 0.069 0.000 1.430 73 I HN 0.420 nan 8.210 nan 0.000 0.489 74 A N 6.132 128.940 122.820 -0.021 0.000 2.274 74 A HA 0.476 4.794 4.320 -0.003 0.000 0.309 74 A C -0.540 176.995 177.584 -0.080 0.000 1.226 74 A CA -0.412 51.584 52.037 -0.069 0.000 0.853 74 A CB 1.011 19.943 19.000 -0.112 0.000 1.146 74 A HN 0.814 nan 8.150 nan 0.000 0.518 75 C N 4.589 123.838 119.300 -0.084 0.000 2.322 75 C HA 0.676 5.134 4.460 -0.003 0.000 0.324 75 C C 0.426 175.320 174.990 -0.160 0.000 1.284 75 C CA -0.321 58.641 59.018 -0.094 0.000 1.606 75 C CB -0.333 27.387 27.740 -0.035 0.000 2.251 75 C HN 1.100 nan 8.230 nan 0.000 0.502 76 V N 5.278 125.013 119.914 -0.298 0.000 3.003 76 V HA 0.721 4.839 4.120 -0.003 0.000 0.305 76 V C -0.323 175.684 176.094 -0.144 0.000 1.078 76 V CA -0.187 61.892 62.300 -0.368 0.000 1.083 76 V CB 1.289 32.501 31.823 -1.017 0.000 1.039 76 V HN 0.885 nan 8.190 nan 0.000 0.481 77 I N 2.076 122.648 120.570 0.003 0.000 2.775 77 I HA 0.432 4.600 4.170 -0.003 0.000 0.295 77 I C 0.155 176.368 176.117 0.161 0.000 1.287 77 I CA 0.022 61.373 61.300 0.084 0.000 1.029 77 I CB 1.639 39.665 38.000 0.044 0.000 1.282 77 I HN 1.044 nan 8.210 nan 0.000 0.426 78 N N 4.161 122.960 118.700 0.165 0.000 2.747 78 N HA -0.268 4.470 4.740 -0.003 0.000 0.249 78 N C -1.286 174.350 175.510 0.211 0.000 1.107 78 N CA 0.471 53.616 53.050 0.159 0.000 0.707 78 N CB -0.574 37.980 38.487 0.111 0.000 1.054 78 N HN 0.435 nan 8.380 nan 0.000 0.555 79 F N 0.798 120.798 119.950 0.084 0.000 2.480 79 F HA 0.564 5.090 4.527 -0.003 0.000 0.329 79 F C -1.575 174.287 175.800 0.104 0.000 1.091 79 F CA -1.744 56.279 58.000 0.038 0.000 0.972 79 F CB 1.430 40.383 39.000 -0.077 0.000 1.150 79 F HN -0.113 nan 8.300 nan 0.000 0.467 80 P HA 0.028 nan 4.420 nan 0.000 0.257 80 P C 0.515 177.488 177.300 -0.545 0.000 1.241 80 P CA 0.900 63.289 63.100 -1.185 0.000 0.816 80 P CB 0.064 30.966 31.700 -1.331 0.000 1.150 81 Y N 0.421 120.664 120.300 -0.095 0.000 2.519 81 Y HA 0.262 4.810 4.550 -0.003 0.000 0.287 81 Y C 2.014 177.889 175.900 -0.042 0.000 1.128 81 Y CA 0.809 58.892 58.100 -0.028 0.000 1.282 81 Y CB -0.678 37.755 38.460 -0.045 0.000 1.027 81 Y HN 0.043 nan 8.280 nan 0.000 0.551 82 G N 0.425 109.294 108.800 0.116 0.000 2.160 82 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.251 82 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.251 82 G C 0.719 175.624 174.900 0.009 0.000 1.008 82 G CA 0.858 45.998 45.100 0.066 0.000 0.724 82 G HN 0.465 nan 8.290 nan 0.000 0.514 83 T N -2.834 111.738 114.554 0.030 0.000 3.084 83 T HA 0.387 4.735 4.350 -0.003 0.000 0.270 83 T C 0.305 175.007 174.700 0.003 0.000 1.008 83 T CA 0.265 62.358 62.100 -0.012 0.000 0.900 83 T CB 0.954 69.798 68.868 -0.040 0.000 1.084 83 T HN 0.151 nan 8.240 nan 0.000 0.538 84 D N 3.376 123.794 120.400 0.030 0.000 2.362 84 D HA 0.290 4.928 4.640 -0.003 0.000 0.242 84 D C 0.701 177.010 176.300 0.015 0.000 1.132 84 D CA 0.097 54.113 54.000 0.027 0.000 0.907 84 D CB 1.232 42.060 40.800 0.047 0.000 1.195 84 D HN 0.495 nan 8.370 nan 0.000 0.429 85 S N 0.861 116.567 115.700 0.010 0.000 2.573 85 S HA -0.038 4.430 4.470 -0.003 0.000 0.277 85 S C 1.384 175.991 174.600 0.013 0.000 1.346 85 S CA -0.641 57.563 58.200 0.007 0.000 1.034 85 S CB 0.710 63.912 63.200 0.003 0.000 0.879 85 S HN 0.606 nan 8.310 nan 0.000 0.528 86 M N 0.635 120.241 119.600 0.011 0.000 2.106 86 M HA -0.195 4.283 4.480 -0.003 0.000 0.259 86 M C 2.162 178.470 176.300 0.015 0.000 1.068 86 M CA 2.333 57.642 55.300 0.014 0.000 1.100 86 M CB -0.495 32.111 32.600 0.011 0.000 1.351 86 M HN 1.013 nan 8.290 nan 0.000 0.404 87 E N 0.347 120.554 120.200 0.011 0.000 2.058 87 E HA -0.299 4.049 4.350 -0.003 0.000 0.194 87 E C 2.020 178.628 176.600 0.013 0.000 0.997 87 E CA 1.884 58.290 56.400 0.011 0.000 0.801 87 E CB -0.138 29.566 29.700 0.007 0.000 0.746 87 E HN 0.572 nan 8.360 nan 0.000 0.450 88 K N 0.036 120.445 120.400 0.015 0.000 2.026 88 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 88 K C 2.098 178.713 176.600 0.026 0.000 1.048 88 K CA 1.447 57.745 56.287 0.019 0.000 0.929 88 K CB -0.055 32.457 32.500 0.021 0.000 0.713 88 K HN 0.042 nan 8.250 nan 0.000 0.439 89 V N 1.942 121.874 119.914 0.030 0.000 2.255 89 V HA -0.295 3.823 4.120 -0.003 0.000 0.247 89 V C 2.380 178.491 176.094 0.029 0.000 1.051 89 V CA 1.872 64.194 62.300 0.036 0.000 1.018 89 V CB -0.425 31.421 31.823 0.038 0.000 0.641 89 V HN 0.337 nan 8.190 nan 0.000 0.445 90 L N 0.072 121.309 121.223 0.023 0.000 2.046 90 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 90 L C 2.488 179.368 176.870 0.018 0.000 1.077 90 L CA 1.596 56.448 54.840 0.019 0.000 0.747 90 L CB -0.806 41.263 42.059 0.016 0.000 0.896 90 L HN 0.379 nan 8.230 nan 0.000 0.432 91 N N 0.007 118.717 118.700 0.017 0.000 2.120 91 N HA -0.182 4.556 4.740 -0.003 0.000 0.188 91 N C 1.466 176.986 175.510 0.016 0.000 1.024 91 N CA 1.396 54.454 53.050 0.014 0.000 0.852 91 N CB -0.405 38.089 38.487 0.012 0.000 1.003 91 N HN 0.305 nan 8.380 nan 0.000 0.424 92 D N -0.185 120.228 120.400 0.022 0.000 2.144 92 D HA -0.055 4.583 4.640 -0.003 0.000 0.200 92 D C 1.693 178.008 176.300 0.024 0.000 0.978 92 D CA 1.047 55.063 54.000 0.026 0.000 0.833 92 D CB -0.478 40.345 40.800 0.039 0.000 0.961 92 D HN 0.232 nan 8.370 nan 0.000 0.470 93 T N 0.515 115.083 114.554 0.023 0.000 2.777 93 T HA -0.139 4.209 4.350 -0.003 0.000 0.266 93 T C 1.800 176.509 174.700 0.016 0.000 1.040 93 T CA 1.207 63.319 62.100 0.019 0.000 1.141 93 T CB -0.086 68.793 68.868 0.019 0.000 0.868 93 T HN 0.281 nan 8.240 nan 0.000 0.444 94 E N 1.169 121.378 120.200 0.015 0.000 2.058 94 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 94 E C 2.272 178.879 176.600 0.012 0.000 0.997 94 E CA 1.230 57.637 56.400 0.013 0.000 0.801 94 E CB -0.065 29.642 29.700 0.012 0.000 0.746 94 E HN 0.369 nan 8.360 nan 0.000 0.450 95 K N 0.037 120.444 120.400 0.012 0.000 2.026 95 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 95 K C 2.108 178.716 176.600 0.013 0.000 1.048 95 K CA 1.210 57.503 56.287 0.010 0.000 0.929 95 K CB -0.241 32.264 32.500 0.008 0.000 0.713 95 K HN 0.179 nan 8.250 nan 0.000 0.439 96 A N 1.464 124.293 122.820 0.015 0.000 1.908 96 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 96 A C 2.159 179.752 177.584 0.015 0.000 1.181 96 A CA 1.484 53.531 52.037 0.017 0.000 0.627 96 A CB -0.648 18.362 19.000 0.017 0.000 0.818 96 A HN 0.334 nan 8.150 nan 0.000 0.445 97 L N -0.656 120.575 121.223 0.013 0.000 2.017 97 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 97 L C 2.184 179.061 176.870 0.012 0.000 1.073 97 L CA 1.455 56.302 54.840 0.012 0.000 0.745 97 L CB -0.736 41.330 42.059 0.012 0.000 0.894 97 L HN 0.280 nan 8.230 nan 0.000 0.432 98 D N 0.161 120.568 120.400 0.012 0.000 2.158 98 D HA -0.202 4.437 4.640 -0.003 0.000 0.197 98 D C 1.626 177.933 176.300 0.012 0.000 0.995 98 D CA 1.344 55.350 54.000 0.011 0.000 0.846 98 D CB -0.258 40.547 40.800 0.009 0.000 0.941 98 D HN 0.306 nan 8.370 nan 0.000 0.456 99 D N -1.251 119.158 120.400 0.014 0.000 2.347 99 D HA 0.134 4.772 4.640 -0.003 0.000 0.215 99 D C 1.467 177.778 176.300 0.018 0.000 0.976 99 D CA 1.013 55.023 54.000 0.018 0.000 0.884 99 D CB 0.491 41.306 40.800 0.025 0.000 0.915 99 D HN 0.345 nan 8.370 nan 0.000 0.526 100 G N -0.431 108.379 108.800 0.016 0.000 2.164 100 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.154 100 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.154 100 G C 0.391 175.303 174.900 0.021 0.000 1.014 100 G CA -0.073 45.037 45.100 0.016 0.000 0.683 100 G HN 0.508 nan 8.290 nan 0.000 0.500 101 A N 0.253 123.085 122.820 0.019 0.000 2.477 101 A HA 0.570 4.888 4.320 -0.003 0.000 0.246 101 A C 1.057 178.647 177.584 0.010 0.000 1.078 101 A CA 0.837 52.883 52.037 0.015 0.000 0.770 101 A CB 0.372 19.378 19.000 0.009 0.000 1.011 101 A HN 0.171 nan 8.150 nan 0.000 0.494 102 D N 0.899 121.303 120.400 0.007 0.000 2.323 102 D HA 0.075 4.713 4.640 -0.003 0.000 0.218 102 D C 0.157 176.447 176.300 -0.016 0.000 0.973 102 D CA 1.037 55.038 54.000 0.001 0.000 0.890 102 D CB 0.453 41.257 40.800 0.005 0.000 1.011 102 D HN 0.786 nan 8.370 nan 0.000 0.499 103 E N 0.218 120.398 120.200 -0.034 0.000 2.343 103 E HA 0.468 4.816 4.350 -0.003 0.000 0.270 103 E C -0.709 175.854 176.600 -0.062 0.000 0.895 103 E CA -0.711 55.652 56.400 -0.061 0.000 0.767 103 E CB 2.918 32.551 29.700 -0.111 0.000 1.248 103 E HN -0.152 nan 8.360 nan 0.000 0.440 104 I N 1.958 122.490 120.570 -0.062 0.000 2.436 104 I HA 0.266 4.434 4.170 -0.003 0.000 0.289 104 I C -1.045 175.031 176.117 -0.068 0.000 1.010 104 I CA -0.764 60.504 61.300 -0.054 0.000 1.098 104 I CB 1.610 39.597 38.000 -0.022 0.000 1.266 104 I HN 0.465 nan 8.210 nan 0.000 0.434 105 D N 6.054 126.402 120.400 -0.087 0.000 2.454 105 D HA 0.389 5.027 4.640 -0.003 0.000 0.225 105 D C -0.398 175.894 176.300 -0.014 0.000 1.081 105 D CA -0.156 53.799 54.000 -0.076 0.000 0.864 105 D CB 1.346 42.067 40.800 -0.131 0.000 1.040 105 D HN 0.238 nan 8.370 nan 0.000 0.517 106 L N 3.139 124.374 121.223 0.020 0.000 2.282 106 L HA 0.434 4.772 4.340 -0.003 0.000 0.288 106 L C -0.995 175.925 176.870 0.083 0.000 1.033 106 L CA -0.648 54.225 54.840 0.055 0.000 0.807 106 L CB 1.408 43.490 42.059 0.039 0.000 1.209 106 L HN 0.067 nan 8.230 nan 0.000 0.423 107 V N 6.254 126.242 119.914 0.122 0.000 2.498 107 V HA 0.272 4.390 4.120 -0.003 0.000 0.279 107 V C 0.518 176.674 176.094 0.104 0.000 1.048 107 V CA -0.487 61.882 62.300 0.116 0.000 0.967 107 V CB 0.774 32.664 31.823 0.113 0.000 0.988 107 V HN 0.768 nan 8.190 nan 0.000 0.473 108 I N 2.073 122.708 120.570 0.108 0.000 3.078 108 I HA 0.461 4.630 4.170 -0.003 0.000 0.318 108 I C 0.531 176.713 176.117 0.107 0.000 1.016 108 I CA -0.761 60.593 61.300 0.091 0.000 1.130 108 I CB 0.183 38.225 38.000 0.070 0.000 1.397 108 I HN 0.386 nan 8.210 nan 0.000 0.570 109 N N 1.399 120.122 118.700 0.039 0.000 2.819 109 N HA 0.000 4.738 4.740 -0.003 0.000 0.284 109 N C 0.541 176.018 175.510 -0.054 0.000 1.196 109 N CA -0.126 52.896 53.050 -0.048 0.000 1.114 109 N CB -0.478 37.978 38.487 -0.052 0.000 1.437 109 N HN 0.758 nan 8.380 nan 0.000 0.518 110 Y N 1.053 121.352 120.300 -0.000 0.000 2.352 110 Y HA 0.054 4.602 4.550 -0.003 0.000 0.292 110 Y C 1.597 177.497 175.900 0.000 0.000 1.136 110 Y CA 0.856 58.954 58.100 -0.004 0.000 1.227 110 Y CB -0.133 38.320 38.460 -0.012 0.000 0.991 110 Y HN 0.103 nan 8.280 nan 0.000 0.545 111 K N 0.960 120.997 120.400 -0.606 0.000 2.057 111 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 111 K C 2.127 178.648 176.600 -0.132 0.000 1.049 111 K CA 1.835 57.924 56.287 -0.329 0.000 0.931 111 K CB -0.180 32.088 32.500 -0.385 0.000 0.714 111 K HN 0.297 nan 8.250 nan 0.000 0.440 112 K N 1.200 121.527 120.400 -0.122 0.000 2.097 112 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 112 K C 1.909 178.495 176.600 -0.023 0.000 1.049 112 K CA 1.042 57.294 56.287 -0.059 0.000 0.933 112 K CB -0.007 32.462 32.500 -0.052 0.000 0.717 112 K HN 0.045 nan 8.250 nan 0.000 0.442 113 I N 0.680 121.249 120.570 -0.003 0.000 2.286 113 I HA -0.287 3.881 4.170 -0.003 0.000 0.248 113 I C 2.044 178.178 176.117 0.027 0.000 1.115 113 I CA 1.167 62.481 61.300 0.024 0.000 1.392 113 I CB -0.159 37.873 38.000 0.053 0.000 1.065 113 I HN 0.182 nan 8.210 nan 0.000 0.418 114 I N 0.368 120.960 120.570 0.037 0.000 2.233 114 I HA -0.240 3.928 4.170 -0.003 0.000 0.243 114 I C 2.380 178.507 176.117 0.016 0.000 1.093 114 I CA 1.503 62.827 61.300 0.039 0.000 1.380 114 I CB -0.256 37.784 38.000 0.066 0.000 1.067 114 I HN 0.193 nan 8.210 nan 0.000 0.413 115 E N 0.078 120.278 120.200 0.001 0.000 2.076 115 E HA -0.102 4.246 4.350 -0.003 0.000 0.190 115 E C 0.557 177.154 176.600 -0.006 0.000 0.979 115 E CA 0.653 57.049 56.400 -0.006 0.000 0.807 115 E CB 0.149 29.838 29.700 -0.019 0.000 0.761 115 E HN 0.184 nan 8.360 nan 0.000 0.454 116 N N -0.197 118.499 118.700 -0.007 0.000 2.710 116 N HA 0.083 4.821 4.740 -0.003 0.000 0.244 116 N C -0.239 175.270 175.510 -0.002 0.000 1.321 116 N CA 0.039 53.086 53.050 -0.005 0.000 0.758 116 N CB 0.742 39.223 38.487 -0.010 0.000 1.284 116 N HN -0.203 nan 8.380 nan 0.000 0.530 117 T N 0.262 114.817 114.554 0.002 0.000 2.674 117 T HA -0.112 4.236 4.350 -0.003 0.000 0.265 117 T C 0.945 175.648 174.700 0.005 0.000 1.039 117 T CA 1.300 63.404 62.100 0.006 0.000 1.150 117 T CB 0.030 68.902 68.868 0.006 0.000 0.864 117 T HN 0.430 nan 8.240 nan 0.000 0.427 118 D N 1.104 121.506 120.400 0.004 0.000 2.097 118 D HA -0.097 4.542 4.640 -0.003 0.000 0.195 118 D C 2.259 178.561 176.300 0.004 0.000 0.989 118 D CA 1.041 55.044 54.000 0.004 0.000 0.827 118 D CB -0.219 40.583 40.800 0.003 0.000 0.966 118 D HN 0.503 nan 8.370 nan 0.000 0.456 119 E N 0.378 120.579 120.200 0.002 0.000 2.077 119 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 119 E C 2.206 178.806 176.600 0.001 0.000 0.989 119 E CA 0.907 57.307 56.400 0.000 0.000 0.800 119 E CB -0.214 29.484 29.700 -0.003 0.000 0.746 119 E HN 0.266 nan 8.360 nan 0.000 0.452 120 G N 1.270 110.070 108.800 0.000 0.000 2.418 120 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.217 120 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.217 120 G C 1.619 176.525 174.900 0.009 0.000 1.158 120 G CA 0.412 45.513 45.100 0.002 0.000 0.771 120 G HN 0.084 nan 8.290 nan 0.000 0.545 121 L N -0.029 121.200 121.223 0.011 0.000 2.027 121 L HA -0.040 4.298 4.340 -0.003 0.000 0.206 121 L C 2.978 179.856 176.870 0.013 0.000 1.074 121 L CA 1.296 56.144 54.840 0.014 0.000 0.745 121 L CB -0.328 41.739 42.059 0.013 0.000 0.898 121 L HN 0.159 nan 8.230 nan 0.000 0.433 122 K N -0.034 120.373 120.400 0.011 0.000 2.063 122 K HA -0.255 4.063 4.320 -0.003 0.000 0.208 122 K C 2.041 178.648 176.600 0.011 0.000 1.048 122 K CA 1.669 57.963 56.287 0.011 0.000 0.928 122 K CB -0.186 32.320 32.500 0.010 0.000 0.713 122 K HN 0.321 nan 8.250 nan 0.000 0.442 123 E N 0.839 121.044 120.200 0.008 0.000 2.051 123 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 123 E C 2.010 178.617 176.600 0.011 0.000 0.991 123 E CA 1.127 57.532 56.400 0.007 0.000 0.799 123 E CB -0.060 29.642 29.700 0.002 0.000 0.748 123 E HN 0.318 nan 8.360 nan 0.000 0.449 124 A N 0.304 123.133 122.820 0.014 0.000 1.908 124 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 124 A C 2.407 179.999 177.584 0.014 0.000 1.181 124 A CA 2.191 54.239 52.037 0.018 0.000 0.627 124 A CB -1.102 17.912 19.000 0.023 0.000 0.818 124 A HN 0.362 nan 8.150 nan 0.000 0.445 125 T N -0.517 114.044 114.554 0.012 0.000 2.684 125 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 125 T C 2.004 176.713 174.700 0.015 0.000 1.036 125 T CA 1.831 63.938 62.100 0.012 0.000 1.148 125 T CB -0.179 68.699 68.868 0.016 0.000 0.863 125 T HN 0.608 nan 8.240 nan 0.000 0.436 126 K N 0.243 120.652 120.400 0.015 0.000 2.057 126 K HA -0.032 4.287 4.320 -0.003 0.000 0.206 126 K C 2.256 178.866 176.600 0.016 0.000 1.050 126 K CA 0.877 57.173 56.287 0.015 0.000 0.935 126 K CB -0.274 32.233 32.500 0.013 0.000 0.715 126 K HN 0.144 nan 8.250 nan 0.000 0.439 127 L N 1.096 122.329 121.223 0.016 0.000 1.994 127 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 127 L C 2.004 178.886 176.870 0.020 0.000 1.071 127 L CA 2.020 56.871 54.840 0.019 0.000 0.745 127 L CB -0.883 41.188 42.059 0.021 0.000 0.892 127 L HN 0.177 nan 8.230 nan 0.000 0.431 128 T N -0.902 113.663 114.554 0.018 0.000 2.665 128 T HA -0.295 4.053 4.350 -0.003 0.000 0.268 128 T C 1.780 176.491 174.700 0.018 0.000 1.035 128 T CA 1.832 63.942 62.100 0.016 0.000 1.151 128 T CB -0.296 68.577 68.868 0.008 0.000 0.862 128 T HN 0.376 nan 8.240 nan 0.000 0.438 129 Q N 1.424 121.235 119.800 0.018 0.000 2.084 129 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 129 Q C 2.446 178.459 176.000 0.022 0.000 0.978 129 Q CA 2.226 58.042 55.803 0.022 0.000 0.844 129 Q CB -0.579 28.173 28.738 0.024 0.000 0.898 129 Q HN 0.635 nan 8.270 nan 0.000 0.426 130 S N -1.338 114.374 115.700 0.020 0.000 2.368 130 S HA -0.128 4.340 4.470 -0.003 0.000 0.225 130 S C 1.988 176.599 174.600 0.019 0.000 1.030 130 S CA 1.374 59.585 58.200 0.019 0.000 0.999 130 S CB -0.871 62.339 63.200 0.017 0.000 0.844 130 S HN 0.208 nan 8.310 nan 0.000 0.459 131 V N 2.258 122.184 119.914 0.020 0.000 2.343 131 V HA -0.112 4.006 4.120 -0.003 0.000 0.247 131 V C 2.801 178.907 176.094 0.021 0.000 1.051 131 V CA 2.148 64.460 62.300 0.021 0.000 1.036 131 V CB -0.886 30.951 31.823 0.022 0.000 0.654 131 V HN 0.437 nan 8.190 nan 0.000 0.451 132 K N 0.909 121.322 120.400 0.023 0.000 2.152 132 K HA -0.174 4.144 4.320 -0.003 0.000 0.206 132 K C 1.989 178.604 176.600 0.025 0.000 1.048 132 K CA 1.503 57.805 56.287 0.025 0.000 0.933 132 K CB -0.395 32.122 32.500 0.029 0.000 0.721 132 K HN 0.405 nan 8.250 nan 0.000 0.447 133 K N -0.357 120.057 120.400 0.023 0.000 2.280 133 K HA -0.106 4.212 4.320 -0.003 0.000 0.202 133 K C 1.146 177.758 176.600 0.019 0.000 1.047 133 K CA 0.922 57.221 56.287 0.021 0.000 0.942 133 K CB -0.039 32.473 32.500 0.019 0.000 0.739 133 K HN 0.063 nan 8.250 nan 0.000 0.457 134 L N -0.032 121.203 121.223 0.019 0.000 2.591 134 L HA 0.064 4.402 4.340 -0.003 0.000 0.228 134 L C 0.893 177.773 176.870 0.017 0.000 1.133 134 L CA 1.015 55.865 54.840 0.017 0.000 0.880 134 L CB 0.142 42.210 42.059 0.016 0.000 1.033 134 L HN 0.040 nan 8.230 nan 0.000 0.450 135 L N -0.743 120.492 121.223 0.020 0.000 3.083 135 L HA 0.250 4.588 4.340 -0.003 0.000 0.286 135 L C 0.041 176.926 176.870 0.025 0.000 1.307 135 L CA -0.200 54.653 54.840 0.021 0.000 0.897 135 L CB 0.190 42.261 42.059 0.020 0.000 1.306 135 L HN -0.086 nan 8.230 nan 0.000 0.569 136 T N 0.061 114.630 114.554 0.024 0.000 2.853 136 T HA 0.028 4.376 4.350 -0.003 0.000 0.298 136 T C 0.832 175.549 174.700 0.027 0.000 0.978 136 T CA 0.322 62.438 62.100 0.027 0.000 1.152 136 T CB 0.062 68.944 68.868 0.024 0.000 0.914 136 T HN 0.550 nan 8.240 nan 0.000 0.539 137 N N 1.174 119.894 118.700 0.032 0.000 2.708 137 N HA -0.189 4.549 4.740 -0.003 0.000 0.249 137 N C -0.511 175.018 175.510 0.032 0.000 1.097 137 N CA 0.895 53.966 53.050 0.034 0.000 0.710 137 N CB -0.763 37.741 38.487 0.030 0.000 1.032 137 N HN 0.563 nan 8.380 nan 0.000 0.551 138 K N 0.147 120.566 120.400 0.031 0.000 2.385 138 K HA 0.548 4.866 4.320 -0.003 0.000 0.248 138 K C -0.326 176.291 176.600 0.029 0.000 0.955 138 K CA -0.844 55.456 56.287 0.023 0.000 0.816 138 K CB 1.998 34.507 32.500 0.014 0.000 1.250 138 K HN -0.020 nan 8.250 nan 0.000 0.434 139 I N 2.742 123.320 120.570 0.013 0.000 2.371 139 I HA 0.096 4.264 4.170 -0.003 0.000 0.290 139 I C -0.629 175.484 176.117 -0.006 0.000 1.028 139 I CA -0.671 60.641 61.300 0.019 0.000 1.345 139 I CB 0.677 38.653 38.000 -0.040 0.000 1.407 139 I HN 0.226 nan 8.210 nan 0.000 0.501 140 L N 8.824 130.067 121.223 0.033 0.000 2.280 140 L HA 0.408 4.746 4.340 -0.003 0.000 0.287 140 L C -0.619 176.278 176.870 0.045 0.000 1.023 140 L CA -0.234 54.619 54.840 0.021 0.000 0.819 140 L CB 0.493 42.571 42.059 0.032 0.000 1.212 140 L HN 0.412 nan 8.230 nan 0.000 0.420 141 K N 4.752 125.149 120.400 -0.006 0.000 2.159 141 K HA 0.636 4.954 4.320 -0.003 0.000 0.266 141 K C -1.197 175.415 176.600 0.019 0.000 0.975 141 K CA -0.883 55.417 56.287 0.022 0.000 0.865 141 K CB 2.367 34.812 32.500 -0.092 0.000 1.087 141 K HN 0.360 nan 8.250 nan 0.000 0.446 142 V N 4.675 124.611 119.914 0.037 0.000 2.384 142 V HA 0.317 4.435 4.120 -0.003 0.000 0.287 142 V C -0.074 176.030 176.094 0.017 0.000 1.020 142 V CA -0.842 61.473 62.300 0.025 0.000 0.850 142 V CB 1.230 33.064 31.823 0.018 0.000 0.987 142 V HN 0.651 nan 8.190 nan 0.000 0.436 143 I N 6.157 126.741 120.570 0.023 0.000 2.352 143 I HA 0.254 4.422 4.170 -0.003 0.000 0.290 143 I C 1.273 177.386 176.117 -0.007 0.000 1.036 143 I CA 0.011 61.312 61.300 0.003 0.000 1.336 143 I CB 1.098 39.115 38.000 0.028 0.000 1.407 143 I HN 0.724 nan 8.210 nan 0.000 0.497 144 I N 1.796 122.343 120.570 -0.039 0.000 3.783 144 I HA 0.269 4.437 4.170 -0.003 0.000 0.310 144 I C 0.433 176.466 176.117 -0.141 0.000 1.274 144 I CA 0.019 61.296 61.300 -0.038 0.000 1.294 144 I CB 0.004 37.993 38.000 -0.019 0.000 1.051 144 I HN 0.620 nan 8.210 nan 0.000 0.435 145 E N 1.408 121.469 120.200 -0.231 0.000 2.302 145 E HA -0.164 4.184 4.350 -0.003 0.000 0.186 145 E C 0.891 177.311 176.600 -0.301 0.000 1.444 145 E CA 0.652 56.807 56.400 -0.409 0.000 0.671 145 E CB -1.290 27.833 29.700 -0.961 0.000 1.122 145 E HN 0.564 nan 8.360 nan 0.000 0.366 146 V N -0.095 119.716 119.914 -0.171 0.000 2.490 146 V HA -0.109 4.009 4.120 -0.003 0.000 0.250 146 V C 2.144 178.188 176.094 -0.084 0.000 1.061 146 V CA 2.111 64.356 62.300 -0.091 0.000 1.064 146 V CB -0.567 31.224 31.823 -0.054 0.000 0.670 146 V HN 0.504 nan 8.190 nan 0.000 0.461 147 G N -0.534 108.194 108.800 -0.120 0.000 2.509 147 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.218 147 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.218 147 G C 1.513 176.363 174.900 -0.084 0.000 1.124 147 G CA 0.747 45.793 45.100 -0.089 0.000 0.776 147 G HN 0.555 nan 8.290 nan 0.000 0.547 148 E N 0.000 120.114 120.200 -0.144 0.000 2.162 148 E HA 0.151 4.499 4.350 -0.003 0.000 0.193 148 E C 2.719 179.321 176.600 0.003 0.000 0.953 148 E CA -0.122 56.233 56.400 -0.074 0.000 0.849 148 E CB -0.242 29.368 29.700 -0.150 0.000 0.810 148 E HN 0.368 nan 8.360 nan 0.000 0.470 149 L N 0.846 122.054 121.223 -0.025 0.000 2.012 149 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 149 L C 1.564 178.453 176.870 0.032 0.000 1.073 149 L CA 1.649 56.507 54.840 0.030 0.000 0.748 149 L CB -0.362 41.708 42.059 0.018 0.000 0.891 149 L HN 0.156 nan 8.230 nan 0.000 0.431 150 K N -1.907 118.509 120.400 0.028 0.000 6.796 150 K HA -0.245 4.073 4.320 -0.003 0.000 0.469 150 K C 0.738 177.384 176.600 0.078 0.000 0.368 150 K CA 1.831 58.146 56.287 0.047 0.000 1.945 150 K CB -1.671 30.851 32.500 0.036 0.000 0.693 150 K HN 0.557 nan 8.250 nan 0.000 0.773 151 T N -0.571 114.009 114.554 0.044 0.000 2.910 151 T HA 0.246 4.594 4.350 -0.003 0.000 0.293 151 T C 0.979 175.647 174.700 -0.053 0.000 1.015 151 T CA 0.145 62.249 62.100 0.007 0.000 1.094 151 T CB 1.997 70.853 68.868 -0.021 0.000 0.968 151 T HN 0.355 nan 8.240 nan 0.000 0.521 152 E N 1.203 121.254 120.200 -0.249 0.000 2.114 152 E HA -0.305 4.043 4.350 -0.003 0.000 0.199 152 E C 1.427 177.833 176.600 -0.323 0.000 1.008 152 E CA 2.050 58.040 56.400 -0.683 0.000 0.810 152 E CB -0.219 28.856 29.700 -1.042 0.000 0.739 152 E HN 0.883 nan 8.360 nan 0.000 0.456 153 D N -0.301 119.984 120.400 -0.193 0.000 2.097 153 D HA -0.132 4.506 4.640 -0.003 0.000 0.195 153 D C 2.068 178.332 176.300 -0.061 0.000 0.989 153 D CA 1.180 55.113 54.000 -0.111 0.000 0.827 153 D CB -0.073 40.682 40.800 -0.075 0.000 0.966 153 D HN 0.240 nan 8.370 nan 0.000 0.456 154 L N 0.019 121.220 121.223 -0.038 0.000 2.093 154 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 154 L C 2.483 179.357 176.870 0.006 0.000 1.085 154 L CA 0.544 55.382 54.840 -0.004 0.000 0.755 154 L CB -0.303 41.764 42.059 0.014 0.000 0.904 154 L HN 0.174 nan 8.230 nan 0.000 0.435 155 I N -0.116 120.460 120.570 0.010 0.000 2.252 155 I HA -0.312 3.856 4.170 -0.003 0.000 0.245 155 I C 2.401 178.537 176.117 0.031 0.000 1.102 155 I CA 1.472 62.798 61.300 0.043 0.000 1.385 155 I CB -0.117 37.958 38.000 0.125 0.000 1.064 155 I HN 0.157 nan 8.210 nan 0.000 0.414 156 I N 0.529 121.101 120.570 0.003 0.000 2.202 156 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 156 I C 2.479 178.599 176.117 0.005 0.000 1.091 156 I CA 1.485 62.787 61.300 0.004 0.000 1.368 156 I CB -0.349 37.635 38.000 -0.027 0.000 1.058 156 I HN 0.131 nan 8.210 nan 0.000 0.410 157 K N 0.194 120.592 120.400 -0.003 0.000 2.057 157 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 157 K C 2.097 178.702 176.600 0.008 0.000 1.049 157 K CA 1.873 58.163 56.287 0.004 0.000 0.931 157 K CB -0.246 32.255 32.500 0.001 0.000 0.714 157 K HN 0.297 nan 8.250 nan 0.000 0.440 158 T N 0.447 115.007 114.554 0.011 0.000 2.777 158 T HA -0.114 4.234 4.350 -0.003 0.000 0.266 158 T C 1.898 176.596 174.700 -0.003 0.000 1.040 158 T CA 1.694 63.801 62.100 0.013 0.000 1.141 158 T CB -0.351 68.532 68.868 0.026 0.000 0.868 158 T HN 0.251 nan 8.240 nan 0.000 0.444 159 T N 2.570 117.121 114.554 -0.005 0.000 2.720 159 T HA 0.006 4.354 4.350 -0.003 0.000 0.268 159 T C 1.971 176.635 174.700 -0.060 0.000 1.037 159 T CA 0.945 63.029 62.100 -0.028 0.000 1.144 159 T CB -0.475 68.388 68.868 -0.008 0.000 0.864 159 T HN 0.252 nan 8.240 nan 0.000 0.444 160 L N 0.603 121.811 121.223 -0.025 0.000 2.056 160 L HA -0.069 4.269 4.340 -0.003 0.000 0.207 160 L C 3.073 179.926 176.870 -0.028 0.000 1.078 160 L CA 1.148 55.980 54.840 -0.013 0.000 0.749 160 L CB -0.725 41.361 42.059 0.044 0.000 0.901 160 L HN 0.246 nan 8.230 nan 0.000 0.433 161 A N 0.268 123.079 122.820 -0.014 0.000 1.883 161 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 161 A C 2.327 179.893 177.584 -0.030 0.000 1.186 161 A CA 2.191 54.224 52.037 -0.007 0.000 0.624 161 A CB -0.951 18.051 19.000 0.005 0.000 0.822 161 A HN 0.335 nan 8.150 nan 0.000 0.444 162 V N -2.087 117.797 119.914 -0.051 0.000 2.548 162 V HA -0.095 4.023 4.120 -0.003 0.000 0.249 162 V C 2.229 178.245 176.094 -0.131 0.000 1.055 162 V CA 1.708 63.972 62.300 -0.061 0.000 1.065 162 V CB -0.880 30.921 31.823 -0.037 0.000 0.681 162 V HN 0.432 nan 8.190 nan 0.000 0.462 163 L N 0.869 121.936 121.223 -0.260 0.000 2.083 163 L HA -0.118 4.220 4.340 -0.003 0.000 0.209 163 L C 2.482 179.094 176.870 -0.429 0.000 1.083 163 L CA 2.306 56.802 54.840 -0.573 0.000 0.752 163 L CB -0.860 40.510 42.059 -1.149 0.000 0.899 163 L HN 0.385 nan 8.230 nan 0.000 0.433 164 N N -0.250 118.358 118.700 -0.153 0.000 2.453 164 N HA -0.092 4.646 4.740 -0.003 0.000 0.183 164 N C 1.577 177.118 175.510 0.051 0.000 1.041 164 N CA 0.828 53.930 53.050 0.086 0.000 0.900 164 N CB -0.039 38.516 38.487 0.114 0.000 0.961 164 N HN 0.295 nan 8.380 nan 0.000 0.443 165 G N -0.326 108.472 108.800 -0.002 0.000 3.088 165 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.212 165 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.212 165 G C -0.074 174.833 174.900 0.013 0.000 1.173 165 G CA -0.273 44.833 45.100 0.010 0.000 0.779 165 G HN 0.296 nan 8.290 nan 0.000 0.540 166 N N -1.502 117.203 118.700 0.009 0.000 2.815 166 N HA -0.152 4.586 4.740 -0.003 0.000 0.249 166 N C 0.566 176.083 175.510 0.011 0.000 1.114 166 N CA 0.064 53.131 53.050 0.028 0.000 0.717 166 N CB -1.249 37.271 38.487 0.055 0.000 1.074 166 N HN 0.568 nan 8.380 nan 0.000 0.555 167 A N 0.084 122.888 122.820 -0.027 0.000 2.498 167 A HA 0.083 4.401 4.320 -0.003 0.000 0.239 167 A C 1.091 178.684 177.584 0.015 0.000 1.068 167 A CA 0.381 52.415 52.037 -0.005 0.000 0.766 167 A CB 0.341 19.324 19.000 -0.029 0.000 1.003 167 A HN 0.292 nan 8.150 nan 0.000 0.497 168 D N 0.437 120.890 120.400 0.087 0.000 2.216 168 D HA 0.104 4.742 4.640 -0.003 0.000 0.208 168 D C -0.401 175.995 176.300 0.160 0.000 0.960 168 D CA 1.352 55.438 54.000 0.143 0.000 0.861 168 D CB 0.126 41.064 40.800 0.231 0.000 0.985 168 D HN 0.474 nan 8.370 nan 0.000 0.493 169 F N 0.309 120.235 119.950 -0.039 0.000 2.588 169 F HA 0.357 4.881 4.527 -0.004 0.000 0.314 169 F C -0.184 175.576 175.800 -0.066 0.000 1.069 169 F CA -1.076 56.894 58.000 -0.051 0.000 0.931 169 F CB 1.964 40.926 39.000 -0.064 0.000 1.260 169 F HN -0.317 nan 8.300 nan 0.000 0.465 170 I N 2.588 123.209 120.570 0.085 0.000 2.336 170 I HA 0.315 4.484 4.170 -0.003 0.000 0.292 170 I C -0.316 175.825 176.117 0.040 0.000 0.991 170 I CA -0.725 60.595 61.300 0.033 0.000 1.227 170 I CB 1.371 39.360 38.000 -0.019 0.000 1.366 170 I HN 0.501 nan 8.210 nan 0.000 0.466 171 K N 3.911 124.317 120.400 0.011 0.000 2.244 171 K HA 0.333 4.652 4.320 -0.003 0.000 0.260 171 K C 1.123 177.685 176.600 -0.064 0.000 0.951 171 K CA -0.354 55.913 56.287 -0.033 0.000 0.826 171 K CB 1.640 34.119 32.500 -0.035 0.000 1.108 171 K HN 0.757 nan 8.250 nan 0.000 0.433 172 T N -0.400 114.093 114.554 -0.103 0.000 2.737 172 T HA -0.010 4.338 4.350 -0.003 0.000 0.265 172 T C 0.397 175.025 174.700 -0.121 0.000 1.038 172 T CA 0.632 62.662 62.100 -0.116 0.000 1.144 172 T CB -0.047 68.724 68.868 -0.161 0.000 0.866 172 T HN 0.395 nan 8.240 nan 0.000 0.434 173 S N -0.007 115.625 115.700 -0.115 0.000 2.550 173 S HA 0.463 4.931 4.470 -0.003 0.000 0.270 173 S C 0.873 175.426 174.600 -0.077 0.000 1.145 173 S CA -0.318 57.806 58.200 -0.127 0.000 0.852 173 S CB 1.877 65.000 63.200 -0.127 0.000 1.119 173 S HN 0.518 nan 8.310 nan 0.000 0.465 174 T N -1.252 113.231 114.554 -0.119 0.000 3.023 174 T HA 0.278 4.626 4.350 -0.003 0.000 0.266 174 T C 1.576 176.293 174.700 0.028 0.000 1.093 174 T CA 1.033 63.106 62.100 -0.046 0.000 1.129 174 T CB -0.556 68.024 68.868 -0.479 0.000 0.899 174 T HN 1.867 nan 8.240 nan 0.000 0.491 175 G N 1.536 110.301 108.800 -0.058 0.000 2.162 175 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.260 175 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.260 175 G C 0.819 175.684 174.900 -0.058 0.000 0.976 175 G CA 0.408 45.483 45.100 -0.041 0.000 0.655 175 G HN 0.516 nan 8.290 nan 0.000 0.533 176 K N -0.263 120.061 120.400 -0.127 0.000 2.358 176 K HA 0.390 4.708 4.320 -0.003 0.000 0.200 176 K C 1.099 177.613 176.600 -0.144 0.000 1.030 176 K CA 0.891 57.087 56.287 -0.151 0.000 1.097 176 K CB 0.927 33.262 32.500 -0.276 0.000 0.862 176 K HN 0.934 nan 8.250 nan 0.000 0.534 177 V N -2.174 117.661 119.914 -0.133 0.000 3.103 177 V HA 0.304 4.422 4.120 -0.003 0.000 0.318 177 V C 1.414 177.470 176.094 -0.063 0.000 1.114 177 V CA -0.856 61.389 62.300 -0.092 0.000 1.020 177 V CB 1.948 33.706 31.823 -0.108 0.000 1.085 177 V HN 0.000 nan 8.190 nan 0.000 0.446 178 Q N 0.318 120.095 119.800 -0.038 0.000 2.119 178 Q HA 0.113 4.451 4.340 -0.003 0.000 0.201 178 Q C 0.321 176.305 176.000 -0.028 0.000 0.972 178 Q CA 1.431 57.220 55.803 -0.024 0.000 0.847 178 Q CB 0.019 28.751 28.738 -0.010 0.000 0.903 178 Q HN 0.782 nan 8.270 nan 0.000 0.433 179 I N 1.423 121.970 120.570 -0.038 0.000 2.336 179 I HA 0.205 4.373 4.170 -0.003 0.000 0.292 179 I C -0.361 175.719 176.117 -0.061 0.000 0.991 179 I CA -0.551 60.727 61.300 -0.037 0.000 1.227 179 I CB 1.658 39.641 38.000 -0.029 0.000 1.366 179 I HN 0.181 nan 8.210 nan 0.000 0.466 180 N N 3.095 121.765 118.700 -0.052 0.000 2.982 180 N HA 0.640 5.378 4.740 -0.003 0.000 0.319 180 N C -0.244 175.220 175.510 -0.076 0.000 1.372 180 N CA -0.746 52.261 53.050 -0.073 0.000 0.735 180 N CB 0.181 38.630 38.487 -0.062 0.000 1.158 180 N HN 0.633 nan 8.380 nan 0.000 0.505 181 A N 0.091 122.847 122.820 -0.108 0.000 2.445 181 A HA 0.441 4.759 4.320 -0.003 0.000 0.242 181 A C 0.011 177.590 177.584 -0.008 0.000 1.075 181 A CA 0.115 52.070 52.037 -0.136 0.000 0.777 181 A CB -0.440 18.349 19.000 -0.352 0.000 1.013 181 A HN 0.570 nan 8.150 nan 0.000 0.493 182 T N -0.580 113.989 114.554 0.026 0.000 2.901 182 T HA 0.628 4.976 4.350 -0.003 0.000 0.293 182 T C -2.437 172.337 174.700 0.123 0.000 1.084 182 T CA -1.636 60.522 62.100 0.096 0.000 1.008 182 T CB 1.608 70.481 68.868 0.008 0.000 1.170 182 T HN 0.206 nan 8.240 nan 0.000 0.509 183 P HA -0.081 nan 4.420 nan 0.000 0.216 183 P C 1.736 178.953 177.300 -0.139 0.000 1.153 183 P CA 1.130 64.189 63.100 -0.069 0.000 0.858 183 P CB -0.063 31.542 31.700 -0.158 0.000 0.789 184 S N -0.183 115.387 115.700 -0.217 0.000 2.353 184 S HA -0.162 4.306 4.470 -0.003 0.000 0.222 184 S C 2.122 176.208 174.600 -0.857 0.000 1.035 184 S CA 1.948 59.850 58.200 -0.497 0.000 1.025 184 S CB -1.138 61.821 63.200 -0.402 0.000 0.902 184 S HN 0.343 nan 8.310 nan 0.000 0.440 185 S N 1.208 116.617 115.700 -0.486 0.000 2.402 185 S HA -0.019 4.449 4.470 -0.003 0.000 0.229 185 S C 1.844 176.340 174.600 -0.174 0.000 1.021 185 S CA 0.937 58.949 58.200 -0.313 0.000 0.974 185 S CB -0.640 62.508 63.200 -0.086 0.000 0.800 185 S HN 0.269 nan 8.310 nan 0.000 0.484 186 V N 2.347 122.187 119.914 -0.124 0.000 2.427 186 V HA -0.135 3.983 4.120 -0.003 0.000 0.248 186 V C 2.754 178.829 176.094 -0.033 0.000 1.051 186 V CA 2.015 64.299 62.300 -0.027 0.000 1.048 186 V CB -0.808 31.072 31.823 0.094 0.000 0.666 186 V HN 0.554 nan 8.190 nan 0.000 0.456 187 E N -0.769 119.349 120.200 -0.138 0.000 2.077 187 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 187 E C 2.146 178.752 176.600 0.010 0.000 0.989 187 E CA 1.723 58.046 56.400 -0.128 0.000 0.800 187 E CB -0.262 29.302 29.700 -0.227 0.000 0.746 187 E HN 0.758 nan 8.360 nan 0.000 0.452 188 Y N 0.573 120.861 120.300 -0.020 0.000 2.181 188 Y HA -0.184 4.364 4.550 -0.003 0.000 0.288 188 Y C 2.429 178.325 175.900 -0.006 0.000 1.146 188 Y CA 0.168 58.259 58.100 -0.015 0.000 1.164 188 Y CB -0.195 38.257 38.460 -0.013 0.000 0.982 188 Y HN -0.001 nan 8.280 nan 0.000 0.515 189 I N 0.234 120.889 120.570 0.141 0.000 2.163 189 I HA -0.339 3.829 4.170 -0.003 0.000 0.243 189 I C 2.150 178.310 176.117 0.072 0.000 1.085 189 I CA 1.518 62.865 61.300 0.078 0.000 1.347 189 I CB -0.409 37.613 38.000 0.037 0.000 1.044 189 I HN 0.245 nan 8.210 nan 0.000 0.408 190 I N 0.445 121.061 120.570 0.076 0.000 2.179 190 I HA -0.306 3.862 4.170 -0.003 0.000 0.242 190 I C 2.585 178.754 176.117 0.086 0.000 1.088 190 I CA 1.408 62.760 61.300 0.087 0.000 1.357 190 I CB -0.417 37.647 38.000 0.107 0.000 1.051 190 I HN 0.158 nan 8.210 nan 0.000 0.409 191 K N 0.832 121.280 120.400 0.081 0.000 2.034 191 K HA -0.270 4.048 4.320 -0.003 0.000 0.214 191 K C 2.237 178.883 176.600 0.076 0.000 1.051 191 K CA 1.991 58.324 56.287 0.076 0.000 0.931 191 K CB -0.312 32.238 32.500 0.084 0.000 0.715 191 K HN 0.357 nan 8.250 nan 0.000 0.446 192 A N 1.148 124.014 122.820 0.077 0.000 1.877 192 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 192 A C 2.101 179.741 177.584 0.095 0.000 1.186 192 A CA 1.488 53.568 52.037 0.071 0.000 0.620 192 A CB -0.608 18.423 19.000 0.052 0.000 0.822 192 A HN 0.256 nan 8.150 nan 0.000 0.443 193 I N -0.527 120.094 120.570 0.084 0.000 2.226 193 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 193 I C 2.469 178.675 176.117 0.148 0.000 1.100 193 I CA 1.687 63.053 61.300 0.110 0.000 1.374 193 I CB -0.307 37.732 38.000 0.065 0.000 1.057 193 I HN 0.298 nan 8.210 nan 0.000 0.413 194 K N 0.485 120.950 120.400 0.109 0.000 2.057 194 K HA -0.255 4.064 4.320 -0.003 0.000 0.207 194 K C 2.078 178.729 176.600 0.084 0.000 1.049 194 K CA 1.695 58.038 56.287 0.093 0.000 0.931 194 K CB -0.196 32.356 32.500 0.086 0.000 0.714 194 K HN 0.353 nan 8.250 nan 0.000 0.440 195 E N 0.211 120.466 120.200 0.091 0.000 2.077 195 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 195 E C 1.956 178.613 176.600 0.096 0.000 0.989 195 E CA 1.023 57.470 56.400 0.078 0.000 0.800 195 E CB -0.156 29.589 29.700 0.074 0.000 0.746 195 E HN 0.337 nan 8.360 nan 0.000 0.452 196 Y N 0.906 121.215 120.300 0.015 0.000 2.145 196 Y HA -0.219 4.328 4.550 -0.004 0.000 0.286 196 Y C 1.932 177.839 175.900 0.011 0.000 1.145 196 Y CA 1.560 59.667 58.100 0.012 0.000 1.148 196 Y CB -0.119 38.347 38.460 0.011 0.000 0.981 196 Y HN 0.103 nan 8.280 nan 0.000 0.507 197 I N 0.963 121.537 120.570 0.007 0.000 2.226 197 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 197 I C 2.399 178.457 176.117 -0.099 0.000 1.100 197 I CA 1.587 62.842 61.300 -0.075 0.000 1.374 197 I CB -1.452 36.569 38.000 0.034 0.000 1.057 197 I HN 0.265 nan 8.210 nan 0.000 0.413 198 K N 1.143 121.516 120.400 -0.044 0.000 2.044 198 K HA -0.211 4.107 4.320 -0.003 0.000 0.210 198 K C 1.620 178.177 176.600 -0.072 0.000 1.049 198 K CA 1.841 58.105 56.287 -0.038 0.000 0.927 198 K CB 0.012 32.508 32.500 -0.007 0.000 0.713 198 K HN 0.296 nan 8.250 nan 0.000 0.443 199 N N 0.661 119.298 118.700 -0.105 0.000 2.463 199 N HA -0.046 4.692 4.740 -0.003 0.000 0.181 199 N C -0.404 174.988 175.510 -0.196 0.000 1.078 199 N CA 0.620 53.596 53.050 -0.123 0.000 0.902 199 N CB 0.212 38.642 38.487 -0.094 0.000 0.970 199 N HN 0.245 nan 8.380 nan 0.000 0.451 200 N N 0.322 118.846 118.700 -0.294 0.000 2.725 200 N HA 0.170 4.908 4.740 -0.003 0.000 0.248 200 N C -2.304 173.078 175.510 -0.214 0.000 1.402 200 N CA -0.847 52.013 53.050 -0.317 0.000 0.766 200 N CB 2.196 40.313 38.487 -0.616 0.000 1.223 200 N HN -0.056 nan 8.380 nan 0.000 0.515 201 P HA -0.171 nan 4.420 nan 0.000 0.219 201 P C 1.514 178.784 177.300 -0.050 0.000 1.146 201 P CA 1.135 64.192 63.100 -0.071 0.000 0.808 201 P CB 0.323 31.994 31.700 -0.048 0.000 0.779 202 E N 0.387 120.556 120.200 -0.051 0.000 2.409 202 E HA -0.166 4.182 4.350 -0.003 0.000 0.198 202 E C 1.102 177.697 176.600 -0.008 0.000 1.024 202 E CA 1.079 57.465 56.400 -0.023 0.000 0.861 202 E CB -0.557 29.133 29.700 -0.017 0.000 0.788 202 E HN 0.191 nan 8.360 nan 0.000 0.521 203 K N 1.266 121.653 120.400 -0.021 0.000 2.404 203 K HA 0.088 4.406 4.320 -0.003 0.000 0.194 203 K C 0.525 177.149 176.600 0.041 0.000 1.023 203 K CA -0.235 56.072 56.287 0.034 0.000 1.094 203 K CB -0.228 32.320 32.500 0.081 0.000 0.841 203 K HN 0.205 nan 8.250 nan 0.000 0.523 204 N N 1.960 120.667 118.700 0.013 0.000 2.454 204 N HA -0.095 4.643 4.740 -0.003 0.000 0.260 204 N C -0.431 175.092 175.510 0.021 0.000 1.218 204 N CA 0.462 53.523 53.050 0.017 0.000 0.904 204 N CB 0.192 38.683 38.487 0.006 0.000 1.065 204 N HN 0.196 nan 8.380 nan 0.000 0.462 205 N N 0.969 119.681 118.700 0.020 0.000 2.713 205 N HA -0.180 4.558 4.740 -0.003 0.000 0.251 205 N C -0.256 175.260 175.510 0.010 0.000 1.117 205 N CA 0.577 53.635 53.050 0.013 0.000 0.770 205 N CB -0.244 38.253 38.487 0.016 0.000 1.137 205 N HN 0.636 nan 8.380 nan 0.000 0.566 206 K N -0.202 120.209 120.400 0.018 0.000 2.355 206 K HA 0.246 4.564 4.320 -0.003 0.000 0.198 206 K C 0.111 176.703 176.600 -0.014 0.000 1.039 206 K CA 0.296 56.596 56.287 0.023 0.000 1.075 206 K CB 0.992 33.523 32.500 0.052 0.000 0.870 206 K HN 0.238 nan 8.250 nan 0.000 0.540 207 I N 1.035 121.573 120.570 -0.054 0.000 2.404 207 I HA 0.312 4.480 4.170 -0.003 0.000 0.293 207 I C 0.637 176.546 176.117 -0.347 0.000 0.992 207 I CA -0.756 60.459 61.300 -0.141 0.000 1.149 207 I CB 1.232 39.209 38.000 -0.039 0.000 1.315 207 I HN -0.091 nan 8.210 nan 0.000 0.446 208 G N 5.277 113.600 108.800 -0.795 0.000 2.471 208 G HA2 0.641 4.599 3.960 -0.003 0.000 0.332 208 G HA3 0.641 4.599 3.960 -0.003 0.000 0.332 208 G C -1.485 172.902 174.900 -0.855 0.000 1.176 208 G CA -0.422 43.830 45.100 -1.413 0.000 0.949 208 G HN 0.431 nan 8.290 nan 0.000 0.488 209 L N -0.140 120.806 121.223 -0.461 0.000 2.362 209 L HA 0.727 5.065 4.340 -0.003 0.000 0.275 209 L C -0.336 176.440 176.870 -0.156 0.000 0.998 209 L CA -0.927 53.827 54.840 -0.142 0.000 0.820 209 L CB 1.952 44.006 42.059 -0.009 0.000 1.270 209 L HN 0.481 nan 8.230 nan 0.000 0.415 210 K N 4.495 124.856 120.400 -0.064 0.000 2.394 210 K HA 0.650 4.968 4.320 -0.003 0.000 0.260 210 K C -1.780 174.644 176.600 -0.294 0.000 0.967 210 K CA -0.645 55.501 56.287 -0.235 0.000 0.855 210 K CB 1.517 33.955 32.500 -0.104 0.000 1.101 210 K HN 0.529 nan 8.250 nan 0.000 0.433 211 V N 4.043 123.699 119.914 -0.430 0.000 2.383 211 V HA 0.368 4.486 4.120 -0.003 0.000 0.275 211 V C -0.344 175.587 176.094 -0.271 0.000 1.036 211 V CA -0.460 61.621 62.300 -0.365 0.000 0.889 211 V CB 0.912 32.446 31.823 -0.482 0.000 0.985 211 V HN 0.933 nan 8.190 nan 0.000 0.459 212 S N 2.753 118.319 115.700 -0.222 0.000 2.595 212 S HA 0.939 5.407 4.470 -0.003 0.000 0.281 212 S C -0.161 174.367 174.600 -0.120 0.000 1.117 212 S CA -0.305 57.810 58.200 -0.141 0.000 0.873 212 S CB 1.973 65.107 63.200 -0.109 0.000 1.108 212 S HN 2.204 nan 8.310 nan 0.000 0.477 213 G N -0.245 108.511 108.800 -0.072 0.000 3.402 213 G HA2 0.424 4.382 3.960 -0.003 0.000 0.686 213 G HA3 0.424 4.382 3.960 -0.003 0.000 0.686 213 G C 0.871 175.751 174.900 -0.033 0.000 0.983 213 G CA 0.086 45.155 45.100 -0.052 0.000 0.821 213 G HN 2.524 nan 8.290 nan 0.000 0.500 214 G N 0.333 109.130 108.800 -0.005 0.000 2.179 214 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.257 214 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.257 214 G C 0.349 175.280 174.900 0.052 0.000 1.010 214 G CA 0.604 45.717 45.100 0.021 0.000 0.736 214 G HN 1.690 nan 8.290 nan 0.000 0.513 215 I N 1.798 122.397 120.570 0.049 0.000 2.306 215 I HA 0.425 4.593 4.170 -0.003 0.000 0.288 215 I C 1.100 177.263 176.117 0.077 0.000 1.036 215 I CA 0.050 61.403 61.300 0.088 0.000 1.221 215 I CB 0.685 38.739 38.000 0.092 0.000 1.385 215 I HN 0.307 nan 8.210 nan 0.000 0.472 216 S N 2.709 118.456 115.700 0.078 0.000 2.733 216 S HA 0.256 4.724 4.470 -0.003 0.000 0.247 216 S C -0.069 174.568 174.600 0.062 0.000 1.043 216 S CA -0.602 57.637 58.200 0.065 0.000 1.066 216 S CB -0.016 63.217 63.200 0.054 0.000 1.045 216 S HN 0.660 nan 8.310 nan 0.000 0.586 217 D N -0.189 120.254 120.400 0.072 0.000 2.645 217 D HA 0.500 5.138 4.640 -0.003 0.000 0.228 217 D C 0.652 176.994 176.300 0.070 0.000 1.148 217 D CA -1.024 53.014 54.000 0.062 0.000 0.860 217 D CB 0.897 41.728 40.800 0.052 0.000 1.548 217 D HN -0.106 nan 8.370 nan 0.000 0.460 218 L N 1.885 123.141 121.223 0.055 0.000 2.042 218 L HA -0.071 4.267 4.340 -0.003 0.000 0.210 218 L C 1.621 178.523 176.870 0.053 0.000 1.076 218 L CA 2.003 56.874 54.840 0.052 0.000 0.749 218 L CB -1.282 40.800 42.059 0.038 0.000 0.893 218 L HN 0.726 nan 8.230 nan 0.000 0.432 219 N N -1.531 117.195 118.700 0.043 0.000 2.120 219 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 219 N C 1.644 177.187 175.510 0.055 0.000 1.024 219 N CA 1.966 55.035 53.050 0.031 0.000 0.852 219 N CB -0.163 38.332 38.487 0.013 0.000 1.003 219 N HN 0.415 nan 8.380 nan 0.000 0.424 220 T N -0.290 114.314 114.554 0.084 0.000 2.812 220 T HA 0.028 4.376 4.350 -0.003 0.000 0.264 220 T C 1.863 176.678 174.700 0.191 0.000 1.042 220 T CA 1.144 63.315 62.100 0.119 0.000 1.140 220 T CB -0.584 68.371 68.868 0.146 0.000 0.870 220 T HN 0.392 nan 8.240 nan 0.000 0.445 221 A N 1.681 124.619 122.820 0.196 0.000 1.883 221 A HA -0.139 4.180 4.320 -0.003 0.000 0.217 221 A C 2.603 180.296 177.584 0.182 0.000 1.186 221 A CA 2.119 54.299 52.037 0.239 0.000 0.624 221 A CB -0.989 18.111 19.000 0.168 0.000 0.822 221 A HN 0.451 nan 8.150 nan 0.000 0.444 222 S N -1.568 114.190 115.700 0.096 0.000 2.382 222 S HA -0.195 4.273 4.470 -0.003 0.000 0.228 222 S C 1.814 176.444 174.600 0.050 0.000 1.027 222 S CA 1.263 59.483 58.200 0.034 0.000 0.991 222 S CB -0.630 62.575 63.200 0.008 0.000 0.823 222 S HN 0.829 nan 8.310 nan 0.000 0.469 223 H N -0.500 118.522 119.070 -0.080 0.000 2.289 223 H HA -0.187 4.367 4.556 -0.003 0.000 0.296 223 H C 1.927 177.162 175.328 -0.156 0.000 1.091 223 H CA 1.916 57.862 56.048 -0.170 0.000 1.274 223 H CB -0.135 29.439 29.762 -0.313 0.000 1.364 223 H HN 0.411 nan 8.280 nan 0.000 0.490 224 Y N 0.446 120.786 120.300 0.067 0.000 2.242 224 Y HA -0.156 4.391 4.550 -0.004 0.000 0.291 224 Y C 2.655 178.484 175.900 -0.118 0.000 1.137 224 Y CA 1.119 59.236 58.100 0.029 0.000 1.181 224 Y CB -0.265 38.309 38.460 0.189 0.000 0.989 224 Y HN 0.258 nan 8.280 nan 0.000 0.527 225 I N -0.649 119.797 120.570 -0.206 0.000 2.208 225 I HA -0.335 3.834 4.170 -0.003 0.000 0.245 225 I C 2.112 178.025 176.117 -0.340 0.000 1.097 225 I CA 1.419 62.294 61.300 -0.708 0.000 1.363 225 I CB -0.539 37.174 38.000 -0.479 0.000 1.051 225 I HN 0.190 nan 8.210 nan 0.000 0.413 226 L N 0.049 121.197 121.223 -0.126 0.000 2.056 226 L HA -0.211 4.127 4.340 -0.003 0.000 0.207 226 L C 2.535 179.408 176.870 0.006 0.000 1.078 226 L CA 1.191 55.996 54.840 -0.058 0.000 0.749 226 L CB -0.438 41.613 42.059 -0.012 0.000 0.901 226 L HN 0.245 nan 8.230 nan 0.000 0.433 227 L N -0.466 120.825 121.223 0.113 0.000 2.013 227 L HA -0.271 4.068 4.340 -0.003 0.000 0.212 227 L C 2.867 179.877 176.870 0.233 0.000 1.073 227 L CA 1.458 56.457 54.840 0.265 0.000 0.753 227 L CB -0.772 41.433 42.059 0.244 0.000 0.890 227 L HN 0.281 nan 8.230 nan 0.000 0.432 228 A N -0.254 122.635 122.820 0.115 0.000 1.933 228 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 228 A C 2.380 179.981 177.584 0.029 0.000 1.175 228 A CA 1.545 53.650 52.037 0.113 0.000 0.628 228 A CB -0.470 18.608 19.000 0.129 0.000 0.814 228 A HN 0.325 nan 8.150 nan 0.000 0.444 229 R N -1.166 119.295 120.500 -0.065 0.000 2.075 229 R HA -0.033 4.305 4.340 -0.003 0.000 0.232 229 R C 2.456 178.676 176.300 -0.134 0.000 1.126 229 R CA 1.116 57.162 56.100 -0.090 0.000 0.963 229 R CB -0.214 30.018 30.300 -0.114 0.000 0.858 229 R HN 0.325 nan 8.270 nan 0.000 0.435 230 R N -0.314 120.045 120.500 -0.235 0.000 2.066 230 R HA -0.050 4.289 4.340 -0.003 0.000 0.232 230 R C 1.866 177.831 176.300 -0.558 0.000 1.131 230 R CA 1.497 57.274 56.100 -0.538 0.000 0.955 230 R CB -0.266 29.444 30.300 -0.983 0.000 0.851 230 R HN 0.261 nan 8.270 nan 0.000 0.432 231 F N -1.332 118.630 119.950 0.020 0.000 2.717 231 F HA 0.107 4.632 4.527 -0.002 0.000 0.297 231 F C 1.783 177.603 175.800 0.033 0.000 1.113 231 F CA -0.231 57.786 58.000 0.029 0.000 1.319 231 F CB 0.184 39.206 39.000 0.037 0.000 1.097 231 F HN -0.079 nan 8.300 nan 0.000 0.595 232 L N -0.639 120.683 121.223 0.164 0.000 2.519 232 L HA 0.323 4.661 4.340 -0.003 0.000 0.194 232 L C 1.468 178.378 176.870 0.067 0.000 1.072 232 L CA 0.488 55.401 54.840 0.121 0.000 0.845 232 L CB -0.616 41.519 42.059 0.127 0.000 1.138 232 L HN -0.002 nan 8.230 nan 0.000 0.487 241 N N -0.915 117.934 118.700 0.248 0.000 2.082 241 N HA 0.247 4.985 4.740 -0.003 0.000 0.228 241 N C -1.154 174.406 175.510 0.082 0.000 1.341 241 N CA -0.029 53.007 53.050 -0.023 0.000 0.873 241 N CB 1.942 40.407 38.487 -0.037 0.000 1.137 241 N HN 0.099 nan 8.380 nan 0.000 0.505 242 F N 1.239 121.298 119.950 0.182 0.000 2.574 242 F HA 0.547 5.071 4.527 -0.004 0.000 0.313 242 F C -1.095 174.864 175.800 0.264 0.000 1.130 242 F CA -0.703 57.423 58.000 0.209 0.000 0.936 242 F CB 1.276 40.338 39.000 0.103 0.000 1.219 242 F HN -0.364 nan 8.300 nan 0.000 0.445 243 R N 5.588 125.907 120.500 -0.301 0.000 2.795 243 R HA 0.597 4.935 4.340 -0.003 0.000 0.275 243 R C -1.552 174.499 176.300 -0.415 0.000 0.981 243 R CA -1.018 54.966 56.100 -0.194 0.000 0.917 243 R CB 2.425 32.624 30.300 -0.169 0.000 1.202 243 R HN 0.681 nan 8.270 nan 0.000 0.469 244 I N 0.277 120.798 120.570 -0.081 0.000 2.392 244 I HA 0.367 4.535 4.170 -0.003 0.000 0.295 244 I C 0.751 176.834 176.117 -0.056 0.000 0.985 244 I CA -0.362 60.915 61.300 -0.038 0.000 1.221 244 I CB 2.008 40.077 38.000 0.114 0.000 1.366 244 I HN 0.616 nan 8.210 nan 0.000 0.467 245 G N 3.393 112.145 108.800 -0.080 0.000 2.384 245 G HA2 0.551 4.509 3.960 -0.003 0.000 0.316 245 G HA3 0.551 4.509 3.960 -0.003 0.000 0.316 245 G C -0.913 173.973 174.900 -0.024 0.000 1.160 245 G CA -0.226 44.837 45.100 -0.063 0.000 0.936 245 G HN 0.496 nan 8.290 nan 0.000 0.455 246 S N 0.513 116.221 115.700 0.014 0.000 2.533 246 S HA 0.490 4.959 4.470 -0.003 0.000 0.271 246 S C 1.017 175.657 174.600 0.068 0.000 1.143 246 S CA 0.070 58.295 58.200 0.041 0.000 0.891 246 S CB 1.556 64.797 63.200 0.068 0.000 1.105 246 S HN 1.009 nan 8.310 nan 0.000 0.468 247 S N 1.976 117.703 115.700 0.044 0.000 2.528 247 S HA 0.073 4.542 4.470 -0.003 0.000 0.219 247 S C 1.259 175.937 174.600 0.131 0.000 0.985 247 S CA 0.856 59.079 58.200 0.038 0.000 0.914 247 S CB -0.137 63.059 63.200 -0.006 0.000 0.776 247 S HN 0.918 nan 8.310 nan 0.000 0.526 248 S N 0.252 116.034 115.700 0.136 0.000 2.619 248 S HA 0.257 4.725 4.470 -0.003 0.000 0.238 248 S C 1.396 176.063 174.600 0.112 0.000 1.068 248 S CA 0.108 58.389 58.200 0.134 0.000 0.926 248 S CB -0.642 62.609 63.200 0.084 0.000 0.864 248 S HN 0.261 nan 8.310 nan 0.000 0.493 249 L N 2.925 124.207 121.223 0.098 0.000 2.013 249 L HA 0.002 4.340 4.340 -0.003 0.000 0.212 249 L C 2.355 179.233 176.870 0.014 0.000 1.073 249 L CA 1.767 56.643 54.840 0.059 0.000 0.753 249 L CB -0.905 41.194 42.059 0.066 0.000 0.890 249 L HN 0.250 nan 8.230 nan 0.000 0.432 250 V N -0.053 119.841 119.914 -0.033 0.000 2.282 250 V HA -0.354 3.765 4.120 -0.003 0.000 0.249 250 V C 2.496 178.503 176.094 -0.146 0.000 1.057 250 V CA 2.331 64.530 62.300 -0.168 0.000 1.032 250 V CB -0.575 30.978 31.823 -0.450 0.000 0.645 250 V HN 0.472 nan 8.190 nan 0.000 0.447 251 I N -0.409 120.102 120.570 -0.097 0.000 2.163 251 I HA -0.287 3.881 4.170 -0.003 0.000 0.243 251 I C 2.593 178.701 176.117 -0.014 0.000 1.085 251 I CA 1.886 63.165 61.300 -0.036 0.000 1.347 251 I CB -0.521 37.501 38.000 0.037 0.000 1.044 251 I HN 0.246 nan 8.210 nan 0.000 0.408 252 K N 1.222 121.625 120.400 0.005 0.000 2.026 252 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 252 K C 2.172 178.774 176.600 0.004 0.000 1.048 252 K CA 1.505 57.800 56.287 0.012 0.000 0.929 252 K CB -0.109 32.406 32.500 0.025 0.000 0.713 252 K HN 0.302 nan 8.250 nan 0.000 0.439 253 L N 0.367 121.586 121.223 -0.007 0.000 2.141 253 L HA -0.116 4.222 4.340 -0.003 0.000 0.209 253 L C 2.587 179.449 176.870 -0.014 0.000 1.094 253 L CA 0.821 55.658 54.840 -0.005 0.000 0.763 253 L CB -0.367 41.685 42.059 -0.012 0.000 0.908 253 L HN 0.166 nan 8.230 nan 0.000 0.437 254 R N 0.585 121.059 120.500 -0.042 0.000 2.105 254 R HA -0.175 4.163 4.340 -0.003 0.000 0.239 254 R C 2.239 178.535 176.300 -0.007 0.000 1.135 254 R CA 1.303 57.377 56.100 -0.044 0.000 0.967 254 R CB -0.252 30.010 30.300 -0.063 0.000 0.861 254 R HN 0.400 nan 8.270 nan 0.000 0.442 255 K N 0.162 120.562 120.400 -0.000 0.000 2.097 255 K HA -0.065 4.254 4.320 -0.003 0.000 0.205 255 K C 2.105 178.718 176.600 0.021 0.000 1.050 255 K CA 1.040 57.334 56.287 0.011 0.000 0.938 255 K CB -0.060 32.447 32.500 0.011 0.000 0.718 255 K HN -0.030 nan 8.250 nan 0.000 0.442 256 V N 1.806 121.735 119.914 0.025 0.000 2.295 256 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 256 V C 2.144 178.273 176.094 0.058 0.000 1.049 256 V CA 1.712 64.033 62.300 0.036 0.000 1.024 256 V CB -0.386 31.461 31.823 0.041 0.000 0.648 256 V HN 0.273 nan 8.190 nan 0.000 0.447 257 I N -0.662 119.954 120.570 0.078 0.000 2.286 257 I HA -0.138 4.030 4.170 -0.003 0.000 0.248 257 I C 1.657 177.842 176.117 0.113 0.000 1.115 257 I CA 0.621 62.001 61.300 0.133 0.000 1.392 257 I CB -0.281 37.808 38.000 0.150 0.000 1.065 257 I HN 0.210 nan 8.210 nan 0.000 0.418 258 S N 0.000 115.742 115.700 0.070 0.000 2.498 258 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 258 S CA 0.000 58.234 58.200 0.057 0.000 1.107 258 S CB 0.000 63.222 63.200 0.037 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517