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 3pl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRALIIVDVQ NDFCEGGSLA VTGGAALARA ISDYLAEAAD YHHVVATKDF DATA SEQUENCE HIDPGDHFSG TPDYSSSWPP HCVSGTPGAD FHPSLDTSAI EAVFYKGAYT DATA SEQUENCE GAYSGFEGVD ENGTPLLNWL RQRGVDEVDV VGIATDHCVR QTAEDAVRNG DATA SEQUENCE LATRVLVDLT AGVSADTTVA ALEEMRTASV ELVCS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.142 55.300 -0.264 0.000 0.988 1 M CB 0.000 32.423 32.600 -0.296 0.000 1.302 2 R N 1.162 121.705 120.500 0.072 0.000 2.494 2 R HA 0.854 5.201 4.340 0.011 0.000 0.305 2 R C -1.451 175.095 176.300 0.411 0.000 0.959 2 R CA 0.168 56.419 56.100 0.251 0.000 0.864 2 R CB 1.795 32.246 30.300 0.251 0.000 1.159 2 R HN 0.320 nan 8.270 nan 0.000 0.446 3 A N 3.854 126.892 122.820 0.364 0.000 2.413 3 A HA 0.551 4.877 4.320 0.011 0.000 0.307 3 A C -1.719 175.893 177.584 0.047 0.000 1.087 3 A CA -0.756 51.460 52.037 0.299 0.000 0.750 3 A CB 1.596 20.763 19.000 0.278 0.000 1.296 3 A HN 0.586 nan 8.150 nan 0.000 0.423 4 L N 2.246 123.265 121.223 -0.341 0.000 2.295 4 L HA 0.626 4.973 4.340 0.011 0.000 0.285 4 L C -1.138 175.591 176.870 -0.235 0.000 1.035 4 L CA -0.346 54.169 54.840 -0.541 0.000 0.806 4 L CB 1.038 42.445 42.059 -1.088 0.000 1.214 4 L HN 0.494 nan 8.230 nan 0.000 0.426 5 I N 6.978 127.454 120.570 -0.157 0.000 2.354 5 I HA 0.309 4.486 4.170 0.011 0.000 0.286 5 I C -0.169 175.882 176.117 -0.111 0.000 1.007 5 I CA -0.380 60.837 61.300 -0.138 0.000 1.167 5 I CB 1.086 38.999 38.000 -0.145 0.000 1.320 5 I HN 0.546 nan 8.210 nan 0.000 0.458 6 I N 6.576 127.086 120.570 -0.101 0.000 2.301 6 I HA 0.225 4.402 4.170 0.011 0.000 0.292 6 I C 0.066 176.165 176.117 -0.029 0.000 1.046 6 I CA -0.600 60.662 61.300 -0.063 0.000 1.282 6 I CB 1.139 39.095 38.000 -0.072 0.000 1.409 6 I HN 0.151 nan 8.210 nan 0.000 0.484 7 V N 6.095 125.995 119.914 -0.024 0.000 2.364 7 V HA 0.123 4.250 4.120 0.011 0.000 0.272 7 V C -0.028 176.079 176.094 0.022 0.000 1.036 7 V CA -0.260 62.029 62.300 -0.018 0.000 0.880 7 V CB 0.819 32.616 31.823 -0.043 0.000 0.991 7 V HN 0.807 nan 8.190 nan 0.000 0.460 8 D N 2.896 123.340 120.400 0.074 0.000 2.689 8 D HA -0.142 4.505 4.640 0.011 0.000 0.237 8 D C 0.150 176.611 176.300 0.268 0.000 1.148 8 D CA 0.704 54.804 54.000 0.167 0.000 0.656 8 D CB -0.834 39.985 40.800 0.031 0.000 1.050 8 D HN 0.343 nan 8.370 nan 0.000 0.426 9 V N 0.819 120.889 119.914 0.259 0.000 2.071 9 V HA 0.110 4.236 4.120 0.011 0.000 0.254 9 V C 0.758 177.059 176.094 0.346 0.000 1.456 9 V CA 0.237 62.693 62.300 0.261 0.000 1.383 9 V CB 0.121 32.053 31.823 0.181 0.000 1.433 9 V HN 0.138 nan 8.190 nan 0.000 0.499 10 Q N 1.308 121.303 119.800 0.325 0.000 2.387 10 Q HA 0.427 4.774 4.340 0.011 0.000 0.273 10 Q C 0.601 176.677 176.000 0.128 0.000 1.089 10 Q CA -0.898 55.016 55.803 0.185 0.000 0.824 10 Q CB 1.740 30.519 28.738 0.068 0.000 1.367 10 Q HN 0.337 nan 8.270 nan 0.000 0.443 11 N N 1.015 119.750 118.700 0.059 0.000 2.060 11 N HA -0.206 4.541 4.740 0.011 0.000 0.195 11 N C 0.624 176.110 175.510 -0.040 0.000 1.028 11 N CA 1.586 54.659 53.050 0.038 0.000 0.861 11 N CB -0.001 38.475 38.487 -0.019 0.000 1.029 11 N HN 0.582 nan 8.380 nan 0.000 0.428 12 D N -0.392 119.879 120.400 -0.216 0.000 2.309 12 D HA -0.071 4.575 4.640 0.011 0.000 0.212 12 D C 0.845 176.991 176.300 -0.257 0.000 0.968 12 D CA 0.518 54.340 54.000 -0.298 0.000 0.882 12 D CB -0.099 40.448 40.800 -0.422 0.000 0.918 12 D HN 0.254 nan 8.370 nan 0.000 0.503 13 F N -0.239 119.736 119.950 0.041 0.000 2.695 13 F HA 0.169 4.703 4.527 0.010 0.000 0.303 13 F C 0.945 176.763 175.800 0.031 0.000 1.091 13 F CA -0.695 57.316 58.000 0.018 0.000 1.300 13 F CB -0.268 38.734 39.000 0.005 0.000 1.071 13 F HN -0.137 nan 8.300 nan 0.000 0.578 14 C N -0.477 118.929 119.300 0.177 0.000 2.531 14 C HA 0.490 4.956 4.460 0.011 0.000 0.369 14 C C 0.393 175.447 174.990 0.106 0.000 1.258 14 C CA -1.232 57.864 59.018 0.130 0.000 1.876 14 C CB 1.131 28.963 27.740 0.154 0.000 2.256 14 C HN 0.156 nan 8.230 nan 0.000 0.510 15 E N 0.625 120.875 120.200 0.085 0.000 2.652 15 E HA 0.340 4.697 4.350 0.011 0.000 0.255 15 E C 1.105 177.748 176.600 0.073 0.000 0.952 15 E CA 1.901 58.344 56.400 0.071 0.000 0.947 15 E CB -0.306 29.430 29.700 0.060 0.000 0.912 15 E HN 1.062 nan 8.360 nan 0.000 0.489 16 G N 1.855 110.686 108.800 0.052 0.000 2.258 16 G HA2 -0.234 3.733 3.960 0.011 0.000 0.233 16 G HA3 -0.234 3.733 3.960 0.011 0.000 0.233 16 G C 0.689 175.605 174.900 0.027 0.000 1.006 16 G CA -0.201 44.922 45.100 0.038 0.000 0.620 16 G HN 0.882 nan 8.290 nan 0.000 0.511 17 G N 0.158 108.978 108.800 0.035 0.000 2.572 17 G HA2 0.549 4.515 3.960 0.011 0.000 0.261 17 G HA3 0.549 4.515 3.960 0.011 0.000 0.261 17 G C 1.305 176.211 174.900 0.010 0.000 1.197 17 G CA 0.960 46.063 45.100 0.006 0.000 0.870 17 G HN 1.342 nan 8.290 nan 0.000 0.548 18 S N -0.408 115.281 115.700 -0.018 0.000 2.419 18 S HA -0.037 4.439 4.470 0.011 0.000 0.233 18 S C 1.242 175.881 174.600 0.065 0.000 1.016 18 S CA 0.714 58.919 58.200 0.009 0.000 0.974 18 S CB -0.019 63.166 63.200 -0.025 0.000 0.786 18 S HN 0.204 nan 8.310 nan 0.000 0.492 19 L N 1.873 123.131 121.223 0.058 0.000 3.168 19 L HA 0.574 4.920 4.340 0.011 0.000 0.277 19 L C 0.567 177.548 176.870 0.185 0.000 1.308 19 L CA -0.948 53.983 54.840 0.151 0.000 0.976 19 L CB -0.490 41.656 42.059 0.145 0.000 1.383 19 L HN 0.362 nan 8.230 nan 0.000 0.572 20 A N 0.289 123.184 122.820 0.126 0.000 2.583 20 A HA 0.204 4.531 4.320 0.011 0.000 0.249 20 A C 0.250 177.902 177.584 0.113 0.000 1.035 20 A CA 0.421 52.526 52.037 0.113 0.000 0.777 20 A CB -0.146 18.901 19.000 0.078 0.000 0.942 20 A HN 0.124 nan 8.150 nan 0.000 0.516 21 V N 4.916 124.898 119.914 0.115 0.000 2.311 21 V HA 0.156 4.283 4.120 0.011 0.000 0.275 21 V C 0.756 176.882 176.094 0.054 0.000 1.022 21 V CA -0.394 61.954 62.300 0.080 0.000 0.830 21 V CB 0.847 32.711 31.823 0.069 0.000 1.012 21 V HN 0.951 nan 8.190 nan 0.000 0.452 22 T N 4.372 118.951 114.554 0.041 0.000 2.849 22 T HA 0.302 4.658 4.350 0.011 0.000 0.289 22 T C 1.294 176.004 174.700 0.015 0.000 1.010 22 T CA 1.544 63.660 62.100 0.026 0.000 1.161 22 T CB 0.263 69.144 68.868 0.021 0.000 0.989 22 T HN 1.389 nan 8.240 nan 0.000 0.523 23 G N 2.505 111.308 108.800 0.004 0.000 2.176 23 G HA2 -0.219 3.748 3.960 0.011 0.000 0.232 23 G HA3 -0.219 3.748 3.960 0.011 0.000 0.232 23 G C 1.171 176.056 174.900 -0.025 0.000 0.986 23 G CA 0.306 45.401 45.100 -0.010 0.000 0.643 23 G HN 1.059 nan 8.290 nan 0.000 0.522 24 G N 0.860 109.649 108.800 -0.019 0.000 2.414 24 G HA2 0.234 4.201 3.960 0.011 0.000 0.215 24 G HA3 0.234 4.201 3.960 0.011 0.000 0.215 24 G C 2.036 176.847 174.900 -0.149 0.000 1.188 24 G CA 2.779 47.857 45.100 -0.037 0.000 0.783 24 G HN 1.556 nan 8.290 nan 0.000 0.537 25 A N 1.431 124.132 122.820 -0.198 0.000 1.851 25 A HA 0.153 4.479 4.320 0.011 0.000 0.216 25 A C 2.883 180.319 177.584 -0.245 0.000 1.195 25 A CA 2.779 54.574 52.037 -0.405 0.000 0.622 25 A CB -1.155 17.762 19.000 -0.139 0.000 0.831 25 A HN 0.970 nan 8.150 nan 0.000 0.444 26 A N -0.455 122.300 122.820 -0.107 0.000 1.903 26 A HA -0.176 4.151 4.320 0.011 0.000 0.219 26 A C 2.185 179.733 177.584 -0.060 0.000 1.191 26 A CA 2.086 54.088 52.037 -0.058 0.000 0.638 26 A CB -0.817 18.165 19.000 -0.030 0.000 0.823 26 A HN 1.006 nan 8.150 nan 0.000 0.451 27 L N -0.364 120.819 121.223 -0.067 0.000 2.079 27 L HA -0.089 4.258 4.340 0.011 0.000 0.210 27 L C 2.580 179.420 176.870 -0.050 0.000 1.081 27 L CA 2.284 57.093 54.840 -0.051 0.000 0.752 27 L CB -0.736 41.298 42.059 -0.042 0.000 0.896 27 L HN 0.351 nan 8.230 nan 0.000 0.433 28 A N 0.420 123.187 122.820 -0.089 0.000 1.933 28 A HA -0.236 4.091 4.320 0.011 0.000 0.218 28 A C 2.454 180.034 177.584 -0.007 0.000 1.175 28 A CA 1.818 53.824 52.037 -0.051 0.000 0.628 28 A CB -0.627 18.302 19.000 -0.119 0.000 0.814 28 A HN 0.678 nan 8.150 nan 0.000 0.444 29 R N -0.665 119.826 120.500 -0.014 0.000 2.161 29 R HA 0.280 4.627 4.340 0.011 0.000 0.213 29 R C 2.032 178.346 176.300 0.023 0.000 1.055 29 R CA 1.285 57.395 56.100 0.018 0.000 0.996 29 R CB -0.502 29.814 30.300 0.026 0.000 0.901 29 R HN 0.252 nan 8.270 nan 0.000 0.456 30 A N 1.587 124.414 122.820 0.010 0.000 1.933 30 A HA -0.054 4.273 4.320 0.011 0.000 0.218 30 A C 2.140 179.755 177.584 0.052 0.000 1.175 30 A CA 1.306 53.356 52.037 0.021 0.000 0.628 30 A CB -0.461 18.536 19.000 -0.006 0.000 0.814 30 A HN 0.363 nan 8.150 nan 0.000 0.444 31 I N 0.010 120.604 120.570 0.041 0.000 2.202 31 I HA -0.137 4.040 4.170 0.011 0.000 0.242 31 I C 1.082 177.270 176.117 0.119 0.000 1.091 31 I CA 0.316 61.666 61.300 0.085 0.000 1.368 31 I CB -0.403 37.618 38.000 0.035 0.000 1.058 31 I HN 0.115 nan 8.210 nan 0.000 0.410 32 S N 1.042 116.778 115.700 0.060 0.000 2.569 32 S HA -0.058 4.419 4.470 0.011 0.000 0.274 32 S C 0.860 175.501 174.600 0.069 0.000 1.353 32 S CA 0.482 58.709 58.200 0.045 0.000 1.023 32 S CB 0.791 64.007 63.200 0.027 0.000 0.876 32 S HN 0.677 nan 8.310 nan 0.000 0.540 33 D N -0.484 119.944 120.400 0.047 0.000 2.527 33 D HA -0.302 4.344 4.640 0.011 0.000 0.160 33 D C 0.056 176.420 176.300 0.106 0.000 1.646 33 D CA 2.111 56.143 54.000 0.055 0.000 1.652 33 D CB -1.724 39.104 40.800 0.046 0.000 1.337 33 D HN 0.607 nan 8.370 nan 0.000 0.432 34 Y N 1.330 121.639 120.300 0.015 0.000 2.158 34 Y HA 0.367 4.923 4.550 0.010 0.000 0.365 34 Y C 2.216 178.135 175.900 0.032 0.000 1.301 34 Y CA 1.003 59.121 58.100 0.030 0.000 1.735 34 Y CB 0.132 38.614 38.460 0.036 0.000 1.509 34 Y HN 0.131 nan 8.280 nan 0.000 0.657 35 L N -0.936 120.044 121.223 -0.404 0.000 3.417 35 L HA -0.448 3.899 4.340 0.011 0.000 0.368 35 L C 1.628 178.418 176.870 -0.134 0.000 0.810 35 L CA 1.334 56.066 54.840 -0.181 0.000 3.108 35 L CB -1.981 40.054 42.059 -0.039 0.000 0.687 35 L HN 0.760 nan 8.230 nan 0.000 0.756 36 A N -1.032 121.737 122.820 -0.084 0.000 1.970 36 A HA -0.047 4.280 4.320 0.011 0.000 0.216 36 A C 1.832 179.374 177.584 -0.070 0.000 1.170 36 A CA 1.644 53.647 52.037 -0.058 0.000 0.645 36 A CB -0.101 18.887 19.000 -0.020 0.000 0.816 36 A HN 0.582 nan 8.150 nan 0.000 0.447 37 E N 0.536 120.683 120.200 -0.087 0.000 2.156 37 E HA 0.411 4.768 4.350 0.011 0.000 0.225 37 E C 1.017 177.545 176.600 -0.121 0.000 0.906 37 E CA 0.713 57.075 56.400 -0.064 0.000 0.988 37 E CB -1.108 28.597 29.700 0.009 0.000 1.151 37 E HN 0.361 nan 8.360 nan 0.000 0.504 38 A N 0.289 123.006 122.820 -0.172 0.000 2.269 38 A HA 0.689 5.015 4.320 0.011 0.000 0.319 38 A C 0.038 177.172 177.584 -0.750 0.000 1.110 38 A CA 0.334 52.194 52.037 -0.295 0.000 0.847 38 A CB 0.686 19.597 19.000 -0.149 0.000 1.161 38 A HN 0.667 nan 8.150 nan 0.000 0.497 39 A N 0.196 122.674 122.820 -0.570 0.000 5.986 39 A HA 0.298 4.625 4.320 0.011 0.000 0.304 39 A C 0.193 177.551 177.584 -0.378 0.000 2.253 39 A CA 0.707 52.597 52.037 -0.245 0.000 0.638 39 A CB -1.674 17.213 19.000 -0.188 0.000 1.540 39 A HN 2.270 nan 8.150 nan 0.000 0.371 40 D N -3.018 117.193 120.400 -0.315 0.000 2.914 40 D HA -0.120 4.526 4.640 0.011 0.000 0.226 40 D C -0.739 175.237 176.300 -0.540 0.000 1.112 40 D CA 2.084 55.858 54.000 -0.376 0.000 0.778 40 D CB -1.555 39.040 40.800 -0.342 0.000 1.095 40 D HN 0.971 nan 8.370 nan 0.000 0.436 41 Y N -0.169 120.096 120.300 -0.057 0.000 2.335 41 Y HA 0.366 4.923 4.550 0.011 0.000 0.338 41 Y C 1.669 177.520 175.900 -0.080 0.000 0.977 41 Y CA -0.797 57.306 58.100 0.005 0.000 1.114 41 Y CB 1.063 39.548 38.460 0.041 0.000 1.182 41 Y HN 0.074 nan 8.280 nan 0.000 0.463 42 H N 2.031 121.143 119.070 0.069 0.000 2.387 42 H HA -0.067 4.495 4.556 0.011 0.000 0.299 42 H C -0.187 174.881 175.328 -0.434 0.000 1.099 42 H CA 1.570 57.524 56.048 -0.157 0.000 1.315 42 H CB 0.414 30.119 29.762 -0.094 0.000 1.380 42 H HN 0.553 nan 8.280 nan 0.000 0.513 43 H N -1.164 118.105 119.070 0.331 0.000 2.930 43 H HA 0.336 4.899 4.556 0.011 0.000 0.371 43 H C -0.875 174.571 175.328 0.196 0.000 1.169 43 H CA -0.590 55.637 56.048 0.299 0.000 1.157 43 H CB 2.218 32.240 29.762 0.433 0.000 1.789 43 H HN -0.169 nan 8.280 nan 0.000 0.547 44 V N 2.799 122.862 119.914 0.248 0.000 2.483 44 V HA 0.405 4.531 4.120 0.011 0.000 0.297 44 V C 0.052 176.144 176.094 -0.004 0.000 1.027 44 V CA -0.806 61.522 62.300 0.048 0.000 0.855 44 V CB 1.700 33.517 31.823 -0.010 0.000 0.995 44 V HN 0.591 nan 8.190 nan 0.000 0.424 45 V N 1.831 121.692 119.914 -0.088 0.000 3.102 45 V HA 1.099 5.226 4.120 0.011 0.000 0.312 45 V C -0.223 175.807 176.094 -0.108 0.000 1.135 45 V CA -0.729 61.486 62.300 -0.142 0.000 1.022 45 V CB 1.960 33.654 31.823 -0.215 0.000 1.056 45 V HN 1.178 nan 8.190 nan 0.000 0.436 46 A N 1.447 124.230 122.820 -0.061 0.000 2.469 46 A HA 1.003 5.330 4.320 0.011 0.000 0.299 46 A C -0.087 177.502 177.584 0.008 0.000 1.098 46 A CA -0.120 51.905 52.037 -0.020 0.000 0.737 46 A CB 1.908 20.924 19.000 0.027 0.000 1.312 46 A HN 1.842 nan 8.150 nan 0.000 0.414 47 T N -0.854 113.694 114.554 -0.010 0.000 2.932 47 T HA 0.791 5.148 4.350 0.011 0.000 0.289 47 T C -0.711 173.947 174.700 -0.071 0.000 1.039 47 T CA -0.759 61.303 62.100 -0.063 0.000 1.024 47 T CB 1.465 70.284 68.868 -0.081 0.000 1.090 47 T HN 0.585 nan 8.240 nan 0.000 0.496 48 K N 1.128 121.427 120.400 -0.169 0.000 2.513 48 K HA 0.326 4.653 4.320 0.011 0.000 0.251 48 K C -1.524 175.063 176.600 -0.022 0.000 0.939 48 K CA -0.851 55.364 56.287 -0.120 0.000 0.793 48 K CB 2.242 34.542 32.500 -0.333 0.000 1.241 48 K HN 0.671 nan 8.250 nan 0.000 0.431 49 D N 1.507 121.957 120.400 0.082 0.000 2.425 49 D HA 0.120 4.767 4.640 0.011 0.000 0.247 49 D C -1.345 174.940 176.300 -0.024 0.000 1.147 49 D CA 0.749 54.756 54.000 0.012 0.000 0.879 49 D CB 0.248 41.179 40.800 0.218 0.000 1.179 49 D HN 0.273 nan 8.370 nan 0.000 0.456 50 F N 3.950 123.644 119.950 -0.427 0.000 3.164 50 F HA 0.169 4.702 4.527 0.010 0.000 0.375 50 F C -1.314 174.286 175.800 -0.335 0.000 1.257 50 F CA -0.630 57.210 58.000 -0.267 0.000 1.171 50 F CB 0.667 39.665 39.000 -0.003 0.000 1.588 50 F HN 0.324 nan 8.300 nan 0.000 0.604 51 H N 7.056 125.907 119.070 -0.365 0.000 2.476 51 H HA 0.492 5.054 4.556 0.011 0.000 0.328 51 H C 0.697 175.753 175.328 -0.453 0.000 1.073 51 H CA -0.238 55.596 56.048 -0.355 0.000 1.229 51 H CB 2.131 31.757 29.762 -0.227 0.000 1.432 51 H HN 0.651 nan 8.280 nan 0.000 0.477 52 I N 0.729 121.087 120.570 -0.353 0.000 2.900 52 I HA -0.000 4.176 4.170 0.011 0.000 0.251 52 I C 0.008 175.952 176.117 -0.289 0.000 1.102 52 I CA 0.630 61.709 61.300 -0.370 0.000 1.457 52 I CB 0.579 38.278 38.000 -0.501 0.000 1.285 52 I HN 0.377 nan 8.210 nan 0.000 0.459 53 D N 1.148 121.310 120.400 -0.397 0.000 2.337 53 D HA 0.173 4.819 4.640 0.011 0.000 0.238 53 D C -2.248 173.905 176.300 -0.244 0.000 1.331 53 D CA -1.447 52.413 54.000 -0.232 0.000 0.967 53 D CB 1.390 42.159 40.800 -0.051 0.000 1.382 53 D HN -0.029 nan 8.370 nan 0.000 0.549 54 P HA 0.239 nan 4.420 nan 0.000 0.261 54 P C 0.998 178.100 177.300 -0.330 0.000 1.352 54 P CA 0.351 63.176 63.100 -0.458 0.000 0.891 54 P CB 0.474 31.631 31.700 -0.907 0.000 1.383 55 G N 2.768 111.429 108.800 -0.232 0.000 2.622 55 G HA2 -0.370 3.596 3.960 0.011 0.000 0.307 55 G HA3 -0.370 3.596 3.960 0.011 0.000 0.307 55 G C 0.570 175.425 174.900 -0.075 0.000 1.226 55 G CA 0.958 45.997 45.100 -0.101 0.000 0.997 55 G HN 0.251 nan 8.290 nan 0.000 0.551 56 D N -0.319 120.075 120.400 -0.008 0.000 2.311 56 D HA 0.049 4.695 4.640 0.011 0.000 0.212 56 D C 1.769 178.120 176.300 0.086 0.000 0.972 56 D CA 1.527 55.550 54.000 0.039 0.000 0.887 56 D CB -0.278 40.551 40.800 0.049 0.000 0.915 56 D HN 0.641 nan 8.370 nan 0.000 0.497 57 H N -0.696 118.340 119.070 -0.056 0.000 2.460 57 H HA -0.072 4.490 4.556 0.011 0.000 0.297 57 H C -0.155 175.337 175.328 0.273 0.000 1.103 57 H CA 0.869 56.932 56.048 0.025 0.000 1.292 57 H CB -0.016 29.590 29.762 -0.260 0.000 1.376 57 H HN -0.032 nan 8.280 nan 0.000 0.531 58 F N -0.762 119.179 119.950 -0.015 0.000 2.492 58 F HA 0.545 5.080 4.527 0.013 0.000 0.327 58 F C 0.225 175.993 175.800 -0.053 0.000 1.079 58 F CA -1.279 56.688 58.000 -0.056 0.000 0.967 58 F CB 1.667 40.626 39.000 -0.068 0.000 1.169 58 F HN -0.093 nan 8.300 nan 0.000 0.472 59 S N -0.211 115.564 115.700 0.125 0.000 2.550 59 S HA 0.560 5.037 4.470 0.011 0.000 0.270 59 S C 0.550 175.142 174.600 -0.014 0.000 1.145 59 S CA -0.015 58.204 58.200 0.031 0.000 0.852 59 S CB 1.551 64.735 63.200 -0.027 0.000 1.119 59 S HN 0.834 nan 8.310 nan 0.000 0.465 60 G N 0.889 109.685 108.800 -0.008 0.000 2.484 60 G HA2 0.087 4.054 3.960 0.011 0.000 0.218 60 G HA3 0.087 4.054 3.960 0.011 0.000 0.218 60 G C 0.729 175.619 174.900 -0.017 0.000 1.130 60 G CA 1.079 46.170 45.100 -0.016 0.000 0.784 60 G HN 1.089 nan 8.290 nan 0.000 0.543 61 T N -0.094 114.446 114.554 -0.023 0.000 3.438 61 T HA 0.493 4.850 4.350 0.011 0.000 0.244 61 T C -2.560 172.112 174.700 -0.047 0.000 1.269 61 T CA -1.616 60.473 62.100 -0.018 0.000 1.371 61 T CB 1.548 70.410 68.868 -0.010 0.000 1.002 61 T HN 0.018 nan 8.240 nan 0.000 0.637 62 P HA 0.258 nan 4.420 nan 0.000 0.271 62 P C -0.140 177.046 177.300 -0.190 0.000 1.218 62 P CA -0.032 62.919 63.100 -0.248 0.000 0.780 62 P CB 1.058 32.462 31.700 -0.493 0.000 0.901 63 D N 0.090 120.323 120.400 -0.279 0.000 2.349 63 D HA -0.072 4.574 4.640 0.011 0.000 0.214 63 D C 0.217 176.415 176.300 -0.170 0.000 1.063 63 D CA -0.511 53.402 54.000 -0.145 0.000 0.847 63 D CB -0.908 39.807 40.800 -0.142 0.000 0.933 63 D HN 0.351 nan 8.370 nan 0.000 0.513 64 Y N -0.727 119.160 120.300 -0.688 0.000 3.875 64 Y HA -0.329 4.227 4.550 0.010 0.000 0.216 64 Y C 1.591 176.940 175.900 -0.918 0.000 1.148 64 Y CA 0.765 58.252 58.100 -1.022 0.000 1.629 64 Y CB -2.257 36.007 38.460 -0.327 0.000 1.506 64 Y HN 0.258 nan 8.280 nan 0.000 0.629 65 S N -1.515 113.770 115.700 -0.693 0.000 3.186 65 S HA 0.067 4.543 4.470 0.011 0.000 0.253 65 S C 1.555 176.061 174.600 -0.157 0.000 1.071 65 S CA 0.467 58.512 58.200 -0.259 0.000 0.796 65 S CB -0.072 63.083 63.200 -0.075 0.000 0.818 65 S HN 0.434 nan 8.310 nan 0.000 0.498 66 S N 0.618 116.167 115.700 -0.251 0.000 2.632 66 S HA 0.363 4.840 4.470 0.011 0.000 0.237 66 S C 0.242 174.763 174.600 -0.131 0.000 1.037 66 S CA 0.325 58.522 58.200 -0.005 0.000 1.009 66 S CB 0.419 63.651 63.200 0.054 0.000 0.974 66 S HN 0.562 nan 8.310 nan 0.000 0.544 67 S N -0.156 115.216 115.700 -0.548 0.000 2.536 67 S HA 0.814 5.291 4.470 0.011 0.000 0.287 67 S C -1.565 172.498 174.600 -0.896 0.000 1.101 67 S CA -0.815 57.122 58.200 -0.439 0.000 0.950 67 S CB 0.908 63.977 63.200 -0.218 0.000 1.056 67 S HN 0.483 nan 8.310 nan 0.000 0.481 68 W N 1.344 122.496 121.300 -0.247 0.000 2.962 68 W HA 0.596 5.262 4.660 0.010 0.000 0.341 68 W C -2.643 173.712 176.519 -0.274 0.000 1.155 68 W CA -2.102 55.026 57.345 -0.360 0.000 1.165 68 W CB 1.144 30.443 29.460 -0.269 0.000 1.435 68 W HN 0.493 nan 8.180 nan 0.000 0.546 69 P HA 0.135 nan 4.420 nan 0.000 0.272 69 P C -2.385 174.789 177.300 -0.209 0.000 1.223 69 P CA -1.163 61.868 63.100 -0.116 0.000 0.784 69 P CB 0.115 31.779 31.700 -0.060 0.000 0.923 70 P HA -0.025 nan 4.420 nan 0.000 0.263 70 P C -0.367 176.589 177.300 -0.574 0.000 1.175 70 P CA 1.234 63.571 63.100 -1.271 0.000 0.761 70 P CB -0.109 31.089 31.700 -0.837 0.000 0.794 71 H N 0.446 119.188 119.070 -0.547 0.000 3.046 71 H HA 0.218 4.780 4.556 0.010 0.000 0.361 71 H C -0.481 174.820 175.328 -0.045 0.000 1.235 71 H CA -1.036 54.877 56.048 -0.224 0.000 1.146 71 H CB 0.335 29.993 29.762 -0.173 0.000 1.859 71 H HN 0.495 nan 8.280 nan 0.000 0.548 72 C N 0.937 120.145 119.300 -0.154 0.000 4.235 72 C HA -0.139 4.328 4.460 0.011 0.000 0.301 72 C C 0.776 175.641 174.990 -0.207 0.000 1.409 72 C CA 0.266 59.180 59.018 -0.175 0.000 2.024 72 C CB -3.304 24.356 27.740 -0.134 0.000 1.286 72 C HN 0.522 nan 8.230 nan 0.000 0.746 73 V N 2.288 122.087 119.914 -0.192 0.000 2.508 73 V HA 0.324 4.450 4.120 0.011 0.000 0.281 73 V C 1.144 177.010 176.094 -0.380 0.000 1.041 73 V CA 0.835 63.007 62.300 -0.213 0.000 1.016 73 V CB 1.423 33.168 31.823 -0.130 0.000 0.984 73 V HN 0.794 nan 8.190 nan 0.000 0.478 74 S N 3.958 119.272 115.700 -0.644 0.000 2.575 74 S HA 0.339 4.815 4.470 0.011 0.000 0.295 74 S C 1.245 175.677 174.600 -0.280 0.000 1.267 74 S CA 0.156 57.899 58.200 -0.761 0.000 1.074 74 S CB 0.318 63.016 63.200 -0.837 0.000 0.829 74 S HN 2.166 nan 8.310 nan 0.000 0.497 75 G N 2.000 110.720 108.800 -0.133 0.000 2.175 75 G HA2 -0.212 3.754 3.960 0.011 0.000 0.244 75 G HA3 -0.212 3.754 3.960 0.011 0.000 0.244 75 G C 0.215 175.077 174.900 -0.063 0.000 0.982 75 G CA 0.353 45.418 45.100 -0.059 0.000 0.641 75 G HN 1.751 nan 8.290 nan 0.000 0.527 76 T N -2.624 111.876 114.554 -0.089 0.000 2.950 76 T HA 0.729 5.085 4.350 0.011 0.000 0.288 76 T C -0.978 173.683 174.700 -0.065 0.000 1.035 76 T CA -0.966 61.088 62.100 -0.078 0.000 1.028 76 T CB 2.677 71.486 68.868 -0.098 0.000 1.109 76 T HN -0.115 nan 8.240 nan 0.000 0.514 77 P HA 0.074 nan 4.420 nan 0.000 0.218 77 P C 1.836 179.094 177.300 -0.069 0.000 1.149 77 P CA 1.081 64.149 63.100 -0.053 0.000 0.817 77 P CB -0.466 31.206 31.700 -0.048 0.000 0.785 78 G N 0.455 109.201 108.800 -0.090 0.000 2.475 78 G HA2 -0.281 3.686 3.960 0.011 0.000 0.220 78 G HA3 -0.281 3.686 3.960 0.011 0.000 0.220 78 G C 1.564 176.377 174.900 -0.144 0.000 1.125 78 G CA 0.927 45.952 45.100 -0.124 0.000 0.755 78 G HN 0.401 nan 8.290 nan 0.000 0.565 79 A N -0.246 122.507 122.820 -0.111 0.000 2.123 79 A HA 0.223 4.550 4.320 0.011 0.000 0.214 79 A C 0.783 178.318 177.584 -0.082 0.000 1.152 79 A CA 0.359 52.350 52.037 -0.078 0.000 0.728 79 A CB 0.057 19.038 19.000 -0.031 0.000 0.814 79 A HN 0.272 nan 8.150 nan 0.000 0.464 80 D N -0.744 119.603 120.400 -0.089 0.000 2.344 80 D HA 0.372 5.019 4.640 0.011 0.000 0.244 80 D C -0.179 176.049 176.300 -0.120 0.000 1.134 80 D CA -0.361 53.557 54.000 -0.137 0.000 0.930 80 D CB 0.176 40.946 40.800 -0.050 0.000 1.175 80 D HN 0.135 nan 8.370 nan 0.000 0.437 81 F N 0.627 120.597 119.950 0.033 0.000 2.629 81 F HA -0.026 4.506 4.527 0.009 0.000 0.377 81 F C 1.406 177.239 175.800 0.055 0.000 1.101 81 F CA 0.211 58.240 58.000 0.047 0.000 1.301 81 F CB -0.430 38.588 39.000 0.030 0.000 1.062 81 F HN 0.308 nan 8.300 nan 0.000 0.583 82 H N 5.489 124.699 119.070 0.234 0.000 3.001 82 H HA 0.042 4.602 4.556 0.005 0.000 0.334 82 H C -1.579 173.821 175.328 0.119 0.000 1.034 82 H CA -0.984 55.145 56.048 0.135 0.000 1.420 82 H CB 0.841 30.668 29.762 0.108 0.000 1.405 82 H HN 0.252 nan 8.280 nan 0.000 0.593 83 P HA -0.087 nan 4.420 nan 0.000 0.222 83 P C 0.158 177.503 177.300 0.075 0.000 1.147 83 P CA 0.720 63.774 63.100 -0.075 0.000 0.790 83 P CB 0.282 31.888 31.700 -0.157 0.000 0.780 84 S N -0.145 115.724 115.700 0.283 0.000 2.632 84 S HA 0.205 4.682 4.470 0.011 0.000 0.254 84 S C 0.331 175.029 174.600 0.163 0.000 1.291 84 S CA -0.056 58.284 58.200 0.233 0.000 0.974 84 S CB -0.536 62.816 63.200 0.254 0.000 1.016 84 S HN 0.168 nan 8.310 nan 0.000 0.579 85 L N 1.634 122.907 121.223 0.084 0.000 2.719 85 L HA -0.102 4.245 4.340 0.011 0.000 0.708 85 L C -1.533 175.318 176.870 -0.031 0.000 1.102 85 L CA -0.049 54.802 54.840 0.019 0.000 1.378 85 L CB -1.638 40.435 42.059 0.023 0.000 2.051 85 L HN 0.589 nan 8.230 nan 0.000 0.945 86 D N 2.184 122.565 120.400 -0.031 0.000 2.487 86 D HA 0.083 4.730 4.640 0.011 0.000 0.243 86 D C 1.292 177.525 176.300 -0.111 0.000 1.154 86 D CA 0.889 54.860 54.000 -0.048 0.000 0.876 86 D CB 1.306 42.087 40.800 -0.030 0.000 1.161 86 D HN 0.550 nan 8.370 nan 0.000 0.478 87 T N 0.293 114.776 114.554 -0.118 0.000 3.014 87 T HA -0.044 4.313 4.350 0.011 0.000 0.250 87 T C 1.924 176.562 174.700 -0.104 0.000 1.060 87 T CA 0.391 62.383 62.100 -0.180 0.000 1.040 87 T CB 0.111 68.883 68.868 -0.159 0.000 0.971 87 T HN 0.223 nan 8.240 nan 0.000 0.497 88 S N 1.120 116.785 115.700 -0.059 0.000 2.408 88 S HA -0.241 4.235 4.470 0.011 0.000 0.241 88 S C 2.094 176.675 174.600 -0.031 0.000 1.080 88 S CA 1.823 60.002 58.200 -0.034 0.000 1.109 88 S CB -0.583 62.602 63.200 -0.024 0.000 0.966 88 S HN 0.750 nan 8.310 nan 0.000 0.449 89 A N -0.368 122.425 122.820 -0.045 0.000 2.208 89 A HA 0.326 4.652 4.320 0.011 0.000 0.209 89 A C 0.731 178.303 177.584 -0.020 0.000 1.161 89 A CA 0.034 52.056 52.037 -0.025 0.000 0.782 89 A CB -0.175 18.808 19.000 -0.029 0.000 0.816 89 A HN 0.488 nan 8.150 nan 0.000 0.477 90 I N 0.799 121.334 120.570 -0.057 0.000 2.322 90 I HA 0.082 4.258 4.170 0.011 0.000 0.292 90 I C 0.780 176.881 176.117 -0.027 0.000 1.060 90 I CA -0.121 61.135 61.300 -0.074 0.000 1.309 90 I CB 1.162 39.061 38.000 -0.169 0.000 1.415 90 I HN 0.359 nan 8.210 nan 0.000 0.492 91 E N 4.913 125.125 120.200 0.019 0.000 2.170 91 E HA 0.144 4.501 4.350 0.011 0.000 0.191 91 E C 0.430 177.025 176.600 -0.008 0.000 0.981 91 E CA 0.333 56.791 56.400 0.098 0.000 0.830 91 E CB 0.312 30.201 29.700 0.314 0.000 0.775 91 E HN 0.708 nan 8.360 nan 0.000 0.470 92 A N 0.676 123.365 122.820 -0.219 0.000 2.549 92 A HA 0.506 4.833 4.320 0.011 0.000 0.297 92 A C -1.069 176.240 177.584 -0.458 0.000 1.061 92 A CA -0.666 51.114 52.037 -0.428 0.000 0.690 92 A CB 1.778 20.263 19.000 -0.859 0.000 1.287 92 A HN -0.027 nan 8.150 nan 0.000 0.402 93 V N 1.756 121.367 119.914 -0.505 0.000 2.398 93 V HA 0.481 4.608 4.120 0.011 0.000 0.286 93 V C -1.100 174.467 176.094 -0.877 0.000 1.026 93 V CA -0.148 61.840 62.300 -0.520 0.000 0.868 93 V CB 0.688 32.295 31.823 -0.360 0.000 0.982 93 V HN 0.644 nan 8.190 nan 0.000 0.443 94 F N 4.583 124.239 119.950 -0.490 0.000 2.385 94 F HA 0.566 5.099 4.527 0.010 0.000 0.360 94 F C -0.158 175.375 175.800 -0.445 0.000 1.122 94 F CA -0.624 57.151 58.000 -0.374 0.000 1.090 94 F CB 0.770 39.586 39.000 -0.307 0.000 1.150 94 F HN 0.372 nan 8.300 nan 0.000 0.472 95 Y N 2.759 123.000 120.300 -0.099 0.000 2.323 95 Y HA 0.530 5.086 4.550 0.011 0.000 0.331 95 Y C 0.113 175.992 175.900 -0.035 0.000 1.092 95 Y CA -0.999 57.023 58.100 -0.129 0.000 1.150 95 Y CB 1.336 39.617 38.460 -0.298 0.000 1.200 95 Y HN 0.463 nan 8.280 nan 0.000 0.472 96 K N -0.080 120.375 120.400 0.093 0.000 2.482 96 K HA 0.785 5.112 4.320 0.011 0.000 0.257 96 K C 0.203 176.796 176.600 -0.012 0.000 0.969 96 K CA -0.882 55.435 56.287 0.050 0.000 0.842 96 K CB 2.096 34.602 32.500 0.010 0.000 1.359 96 K HN 0.741 nan 8.250 nan 0.000 0.441 97 G N 0.098 108.891 108.800 -0.011 0.000 2.132 97 G HA2 -0.295 3.671 3.960 0.011 0.000 0.234 97 G HA3 -0.295 3.671 3.960 0.011 0.000 0.234 97 G C 0.873 175.800 174.900 0.044 0.000 0.989 97 G CA 0.343 45.436 45.100 -0.011 0.000 0.676 97 G HN 0.915 nan 8.290 nan 0.000 0.522 98 A N -0.478 122.338 122.820 -0.006 0.000 1.892 98 A HA 0.110 4.437 4.320 0.011 0.000 0.218 98 A C 1.662 178.883 177.584 -0.605 0.000 1.188 98 A CA 2.275 54.176 52.037 -0.227 0.000 0.631 98 A CB -0.316 18.610 19.000 -0.123 0.000 0.822 98 A HN 1.037 nan 8.150 nan 0.000 0.447 99 Y N -1.540 118.759 120.300 -0.003 0.000 2.660 99 Y HA 0.445 5.002 4.550 0.012 0.000 0.254 99 Y C 0.528 176.374 175.900 -0.090 0.000 1.176 99 Y CA 0.299 58.369 58.100 -0.050 0.000 1.195 99 Y CB 0.718 39.160 38.460 -0.030 0.000 1.190 99 Y HN 0.156 nan 8.280 nan 0.000 0.535 100 T N -0.588 113.932 114.554 -0.056 0.000 2.886 100 T HA 0.483 4.840 4.350 0.011 0.000 0.330 100 T C -0.203 174.308 174.700 -0.314 0.000 1.488 100 T CA -0.552 61.478 62.100 -0.117 0.000 1.054 100 T CB 0.983 69.841 68.868 -0.017 0.000 1.348 100 T HN 0.320 nan 8.240 nan 0.000 0.489 101 G N 1.610 110.124 108.800 -0.477 0.000 2.313 101 G HA2 0.515 4.482 3.960 0.011 0.000 0.250 101 G HA3 0.515 4.482 3.960 0.011 0.000 0.250 101 G C -0.025 174.458 174.900 -0.694 0.000 1.281 101 G CA 0.200 44.718 45.100 -0.971 0.000 0.917 101 G HN 0.923 nan 8.290 nan 0.000 0.501 102 A N 2.507 124.953 122.820 -0.623 0.000 2.337 102 A HA 0.723 5.050 4.320 0.011 0.000 0.329 102 A C -0.172 177.071 177.584 -0.568 0.000 1.146 102 A CA -0.770 50.982 52.037 -0.474 0.000 0.800 102 A CB 1.141 20.039 19.000 -0.169 0.000 1.220 102 A HN 0.728 nan 8.150 nan 0.000 0.472 103 Y N 0.922 121.268 120.300 0.076 0.000 2.498 103 Y HA 0.332 4.888 4.550 0.011 0.000 0.259 103 Y C 1.270 177.213 175.900 0.071 0.000 1.086 103 Y CA 0.672 58.826 58.100 0.089 0.000 1.287 103 Y CB 0.581 39.106 38.460 0.109 0.000 1.146 103 Y HN 0.573 nan 8.280 nan 0.000 0.523 104 S N -0.591 115.211 115.700 0.169 0.000 2.541 104 S HA 0.504 4.980 4.470 0.011 0.000 0.280 104 S C 1.092 175.740 174.600 0.079 0.000 1.112 104 S CA -0.176 58.115 58.200 0.152 0.000 0.925 104 S CB 1.299 64.630 63.200 0.219 0.000 1.067 104 S HN 0.374 nan 8.310 nan 0.000 0.479 105 G N 2.147 110.954 108.800 0.011 0.000 2.499 105 G HA2 -0.130 3.837 3.960 0.011 0.000 0.221 105 G HA3 -0.130 3.837 3.960 0.011 0.000 0.221 105 G C 0.724 175.470 174.900 -0.257 0.000 1.109 105 G CA 0.700 45.708 45.100 -0.153 0.000 0.749 105 G HN 0.697 nan 8.290 nan 0.000 0.568 106 F N 0.705 120.635 119.950 -0.035 0.000 2.748 106 F HA 0.154 4.688 4.527 0.012 0.000 0.299 106 F C 2.381 178.180 175.800 -0.002 0.000 1.154 106 F CA 0.690 58.666 58.000 -0.041 0.000 1.446 106 F CB 0.254 39.237 39.000 -0.028 0.000 1.112 106 F HN 0.243 nan 8.300 nan 0.000 0.584 107 E N -0.099 120.172 120.200 0.119 0.000 2.481 107 E HA 0.074 4.430 4.350 0.011 0.000 0.195 107 E C 1.510 178.154 176.600 0.073 0.000 1.047 107 E CA -0.003 56.456 56.400 0.098 0.000 0.867 107 E CB 0.002 29.755 29.700 0.087 0.000 0.858 107 E HN 0.283 nan 8.360 nan 0.000 0.513 108 G N 1.323 110.143 108.800 0.033 0.000 2.503 108 G HA2 0.360 4.327 3.960 0.011 0.000 0.257 108 G HA3 0.360 4.327 3.960 0.011 0.000 0.257 108 G C -0.170 174.859 174.900 0.215 0.000 1.214 108 G CA -0.439 44.721 45.100 0.100 0.000 0.839 108 G HN 0.060 nan 8.290 nan 0.000 0.559 109 V N -0.179 119.881 119.914 0.244 0.000 2.735 109 V HA 0.663 4.790 4.120 0.011 0.000 0.310 109 V C -0.397 175.768 176.094 0.119 0.000 1.061 109 V CA -1.136 61.312 62.300 0.246 0.000 0.913 109 V CB 1.775 33.688 31.823 0.150 0.000 1.005 109 V HN 0.821 nan 8.190 nan 0.000 0.428 110 D N 2.389 122.748 120.400 -0.070 0.000 2.451 110 D HA 0.141 4.788 4.640 0.011 0.000 0.259 110 D C 1.066 177.307 176.300 -0.098 0.000 1.201 110 D CA 0.151 53.942 54.000 -0.348 0.000 1.028 110 D CB 0.836 41.160 40.800 -0.793 0.000 1.095 110 D HN 0.840 nan 8.370 nan 0.000 0.539 111 E N -0.215 119.921 120.200 -0.108 0.000 2.265 111 E HA -0.211 4.146 4.350 0.011 0.000 0.196 111 E C -0.025 176.539 176.600 -0.059 0.000 0.996 111 E CA 0.633 56.969 56.400 -0.105 0.000 0.832 111 E CB -0.498 29.137 29.700 -0.107 0.000 0.756 111 E HN 0.480 nan 8.360 nan 0.000 0.491 112 N N 0.395 119.082 118.700 -0.022 0.000 2.452 112 N HA 0.217 4.964 4.740 0.011 0.000 0.296 112 N C 1.217 176.744 175.510 0.028 0.000 1.304 112 N CA -0.085 52.971 53.050 0.010 0.000 0.956 112 N CB 0.008 38.517 38.487 0.036 0.000 1.106 112 N HN 0.070 nan 8.380 nan 0.000 0.555 113 G N -1.080 107.748 108.800 0.046 0.000 2.586 113 G HA2 -0.141 3.826 3.960 0.011 0.000 0.215 113 G HA3 -0.141 3.826 3.960 0.011 0.000 0.215 113 G C -0.141 174.820 174.900 0.101 0.000 1.128 113 G CA 0.648 45.786 45.100 0.063 0.000 0.774 113 G HN 0.429 nan 8.290 nan 0.000 0.543 114 T N 2.911 117.546 114.554 0.135 0.000 2.729 114 T HA 0.409 4.766 4.350 0.011 0.000 0.296 114 T C -2.509 172.379 174.700 0.314 0.000 0.928 114 T CA -1.185 61.050 62.100 0.226 0.000 1.045 114 T CB 1.914 70.972 68.868 0.317 0.000 0.902 114 T HN -0.051 nan 8.240 nan 0.000 0.500 115 P HA 0.113 nan 4.420 nan 0.000 0.271 115 P C 1.040 178.454 177.300 0.189 0.000 1.216 115 P CA -0.662 62.572 63.100 0.224 0.000 0.776 115 P CB 0.551 32.347 31.700 0.160 0.000 0.881 116 L N 4.105 125.269 121.223 -0.098 0.000 2.034 116 L HA -0.223 4.124 4.340 0.011 0.000 0.217 116 L C 1.916 178.700 176.870 -0.144 0.000 1.077 116 L CA 2.092 56.542 54.840 -0.649 0.000 0.769 116 L CB -1.566 39.878 42.059 -1.024 0.000 0.890 116 L HN 0.350 nan 8.230 nan 0.000 0.435 117 L N -0.394 120.915 121.223 0.144 0.000 2.093 117 L HA -0.174 4.173 4.340 0.011 0.000 0.208 117 L C 2.247 179.224 176.870 0.179 0.000 1.085 117 L CA 1.718 56.716 54.840 0.265 0.000 0.755 117 L CB -0.916 41.302 42.059 0.266 0.000 0.904 117 L HN 0.422 nan 8.230 nan 0.000 0.435 118 N N -1.015 117.787 118.700 0.170 0.000 2.043 118 N HA -0.290 4.457 4.740 0.011 0.000 0.193 118 N C 1.717 177.342 175.510 0.191 0.000 1.037 118 N CA 2.040 55.183 53.050 0.156 0.000 0.851 118 N CB -0.594 37.985 38.487 0.153 0.000 1.027 118 N HN 0.529 nan 8.380 nan 0.000 0.422 119 W N 2.363 123.704 121.300 0.067 0.000 2.321 119 W HA -0.121 4.547 4.660 0.013 0.000 0.306 119 W C 2.069 178.591 176.519 0.005 0.000 1.217 119 W CA 1.149 58.542 57.345 0.080 0.000 1.257 119 W CB -0.285 29.321 29.460 0.244 0.000 1.145 119 W HN 0.002 nan 8.180 nan 0.000 0.509 120 L N 0.057 121.493 121.223 0.355 0.000 2.027 120 L HA -0.186 4.161 4.340 0.011 0.000 0.206 120 L C 2.705 179.608 176.870 0.055 0.000 1.074 120 L CA 1.075 56.055 54.840 0.233 0.000 0.745 120 L CB -0.918 41.279 42.059 0.231 0.000 0.898 120 L HN -0.155 nan 8.230 nan 0.000 0.433 121 R N 0.258 120.792 120.500 0.057 0.000 2.148 121 R HA -0.101 4.246 4.340 0.011 0.000 0.227 121 R C 2.035 178.313 176.300 -0.036 0.000 1.103 121 R CA 0.878 56.988 56.100 0.018 0.000 0.983 121 R CB -0.498 29.822 30.300 0.034 0.000 0.874 121 R HN 0.539 nan 8.270 nan 0.000 0.451 122 Q N -0.030 119.721 119.800 -0.081 0.000 2.436 122 Q HA -0.002 4.344 4.340 0.011 0.000 0.209 122 Q C 1.089 176.976 176.000 -0.188 0.000 0.965 122 Q CA 0.824 56.549 55.803 -0.130 0.000 0.910 122 Q CB 0.165 28.802 28.738 -0.168 0.000 0.980 122 Q HN 0.194 nan 8.270 nan 0.000 0.491 123 R N -1.128 119.238 120.500 -0.222 0.000 2.509 123 R HA 0.147 4.494 4.340 0.011 0.000 0.300 123 R C 0.641 176.908 176.300 -0.055 0.000 0.985 123 R CA 0.364 56.334 56.100 -0.217 0.000 1.092 123 R CB 0.898 30.873 30.300 -0.542 0.000 1.237 123 R HN 0.249 nan 8.270 nan 0.000 0.546 124 G N 1.191 109.965 108.800 -0.044 0.000 2.187 124 G HA2 -0.278 3.689 3.960 0.011 0.000 0.261 124 G HA3 -0.278 3.689 3.960 0.011 0.000 0.261 124 G C 0.285 175.187 174.900 0.003 0.000 1.000 124 G CA 0.325 45.415 45.100 -0.017 0.000 0.718 124 G HN 0.172 nan 8.290 nan 0.000 0.519 125 V N 0.682 120.618 119.914 0.038 0.000 2.585 125 V HA 0.336 4.462 4.120 0.011 0.000 0.296 125 V C 1.160 177.292 176.094 0.063 0.000 1.035 125 V CA 1.156 63.504 62.300 0.080 0.000 1.084 125 V CB 1.671 33.590 31.823 0.161 0.000 0.953 125 V HN 0.421 nan 8.190 nan 0.000 0.483 126 D N 2.437 122.868 120.400 0.053 0.000 2.490 126 D HA 0.076 4.722 4.640 0.011 0.000 0.246 126 D C 0.312 176.644 176.300 0.053 0.000 1.196 126 D CA 0.059 54.083 54.000 0.040 0.000 0.812 126 D CB 0.946 41.753 40.800 0.012 0.000 1.191 126 D HN 0.818 nan 8.370 nan 0.000 0.531 127 E N 0.461 120.708 120.200 0.078 0.000 2.308 127 E HA 0.470 4.826 4.350 0.011 0.000 0.275 127 E C -0.741 175.943 176.600 0.140 0.000 0.890 127 E CA -1.006 55.451 56.400 0.094 0.000 0.754 127 E CB 2.425 32.173 29.700 0.080 0.000 1.207 127 E HN -0.080 nan 8.360 nan 0.000 0.426 128 V N -0.870 119.126 119.914 0.137 0.000 2.823 128 V HA 0.633 4.760 4.120 0.011 0.000 0.312 128 V C -1.149 175.030 176.094 0.142 0.000 1.072 128 V CA -0.869 61.521 62.300 0.149 0.000 0.937 128 V CB 1.921 33.829 31.823 0.141 0.000 1.013 128 V HN 0.648 nan 8.190 nan 0.000 0.430 129 D N 2.079 122.565 120.400 0.143 0.000 2.192 129 D HA 0.710 5.357 4.640 0.011 0.000 0.246 129 D C -0.657 175.659 176.300 0.027 0.000 1.042 129 D CA -0.096 53.973 54.000 0.116 0.000 0.847 129 D CB 2.119 43.051 40.800 0.220 0.000 1.186 129 D HN 0.588 nan 8.370 nan 0.000 0.461 130 V N 2.229 122.157 119.914 0.023 0.000 2.495 130 V HA 0.629 4.756 4.120 0.011 0.000 0.298 130 V C 0.185 176.267 176.094 -0.021 0.000 1.031 130 V CA -0.739 61.559 62.300 -0.004 0.000 0.871 130 V CB 1.675 33.510 31.823 0.021 0.000 0.988 130 V HN 0.459 nan 8.190 nan 0.000 0.432 131 V N 1.582 121.473 119.914 -0.039 0.000 3.160 131 V HA 1.157 5.284 4.120 0.011 0.000 0.310 131 V C 0.136 176.208 176.094 -0.038 0.000 1.181 131 V CA 0.162 62.435 62.300 -0.045 0.000 1.047 131 V CB 1.447 33.235 31.823 -0.059 0.000 1.068 131 V HN 1.698 nan 8.190 nan 0.000 0.441 132 G N 0.792 109.571 108.800 -0.034 0.000 2.295 132 G HA2 0.114 4.080 3.960 0.011 0.000 0.195 132 G HA3 0.114 4.080 3.960 0.011 0.000 0.195 132 G C -1.358 173.523 174.900 -0.031 0.000 1.269 132 G CA -0.301 44.786 45.100 -0.023 0.000 1.170 132 G HN 1.370 nan 8.290 nan 0.000 0.511 133 I N 1.000 121.541 120.570 -0.049 0.000 2.647 133 I HA 0.685 4.862 4.170 0.011 0.000 0.295 133 I C 0.428 176.431 176.117 -0.189 0.000 1.078 133 I CA -0.847 60.398 61.300 -0.093 0.000 1.048 133 I CB 2.136 40.094 38.000 -0.069 0.000 1.239 133 I HN 1.025 nan 8.210 nan 0.000 0.421 134 A N 3.191 125.913 122.820 -0.163 0.000 2.325 134 A HA 0.535 4.862 4.320 0.011 0.000 0.333 134 A C 0.952 178.527 177.584 -0.014 0.000 1.155 134 A CA -0.408 51.597 52.037 -0.054 0.000 0.814 134 A CB 0.879 19.890 19.000 0.019 0.000 1.206 134 A HN 0.836 nan 8.150 nan 0.000 0.482 135 T N 1.113 115.659 114.554 -0.014 0.000 2.680 135 T HA -0.203 4.154 4.350 0.011 0.000 0.268 135 T C 0.979 175.652 174.700 -0.045 0.000 1.033 135 T CA 2.419 64.505 62.100 -0.023 0.000 1.152 135 T CB -0.379 68.477 68.868 -0.021 0.000 0.859 135 T HN 0.854 nan 8.240 nan 0.000 0.452 136 D N -0.627 119.733 120.400 -0.066 0.000 2.339 136 D HA 0.099 4.745 4.640 0.011 0.000 0.217 136 D C 1.111 177.136 176.300 -0.459 0.000 1.050 136 D CA 0.510 54.381 54.000 -0.214 0.000 0.856 136 D CB -0.111 40.559 40.800 -0.216 0.000 0.922 136 D HN 0.504 nan 8.370 nan 0.000 0.518 137 H N -1.045 118.022 119.070 -0.006 0.000 5.025 137 H HA 0.254 4.817 4.556 0.011 0.000 0.095 137 H C 1.179 176.505 175.328 -0.003 0.000 1.287 137 H CA 0.209 56.260 56.048 0.005 0.000 0.619 137 H CB -0.417 29.325 29.762 -0.034 0.000 1.585 137 H HN 0.081 nan 8.280 nan 0.000 0.173 138 C N 1.106 120.451 119.300 0.076 0.000 2.446 138 C HA 0.006 4.472 4.460 0.011 0.000 0.279 138 C C 2.528 177.528 174.990 0.017 0.000 1.366 138 C CA 0.628 59.663 59.018 0.030 0.000 1.763 138 C CB -1.025 26.682 27.740 -0.054 0.000 1.929 138 C HN 0.392 nan 8.230 nan 0.000 0.509 139 V N 1.250 121.160 119.914 -0.006 0.000 2.295 139 V HA -0.196 3.931 4.120 0.011 0.000 0.246 139 V C 2.793 178.896 176.094 0.015 0.000 1.049 139 V CA 2.315 64.613 62.300 -0.003 0.000 1.024 139 V CB -0.861 30.951 31.823 -0.018 0.000 0.648 139 V HN 0.549 nan 8.190 nan 0.000 0.447 140 R N -0.156 120.347 120.500 0.004 0.000 2.080 140 R HA -0.271 4.076 4.340 0.011 0.000 0.236 140 R C 2.420 178.738 176.300 0.031 0.000 1.137 140 R CA 2.376 58.478 56.100 0.003 0.000 0.943 140 R CB -0.345 29.938 30.300 -0.029 0.000 0.846 140 R HN 0.463 nan 8.270 nan 0.000 0.431 141 Q N -0.085 119.747 119.800 0.053 0.000 2.124 141 Q HA -0.093 4.254 4.340 0.011 0.000 0.202 141 Q C 1.750 177.820 176.000 0.116 0.000 0.977 141 Q CA 2.433 58.288 55.803 0.085 0.000 0.850 141 Q CB -0.241 28.575 28.738 0.130 0.000 0.901 141 Q HN 0.369 nan 8.270 nan 0.000 0.429 142 T N -0.128 114.502 114.554 0.126 0.000 2.812 142 T HA -0.005 4.352 4.350 0.011 0.000 0.264 142 T C 1.705 176.535 174.700 0.218 0.000 1.042 142 T CA 1.091 63.316 62.100 0.209 0.000 1.140 142 T CB -0.518 68.415 68.868 0.108 0.000 0.870 142 T HN 0.429 nan 8.240 nan 0.000 0.445 143 A N 2.020 124.909 122.820 0.116 0.000 1.865 143 A HA -0.184 4.143 4.320 0.011 0.000 0.217 143 A C 2.164 179.771 177.584 0.039 0.000 1.191 143 A CA 1.785 53.869 52.037 0.079 0.000 0.623 143 A CB -0.614 18.412 19.000 0.044 0.000 0.826 143 A HN 0.597 nan 8.150 nan 0.000 0.444 144 E N -0.448 119.766 120.200 0.024 0.000 2.204 144 E HA -0.149 4.208 4.350 0.011 0.000 0.194 144 E C 1.286 177.855 176.600 -0.052 0.000 0.989 144 E CA 0.908 57.302 56.400 -0.010 0.000 0.824 144 E CB -0.182 29.515 29.700 -0.005 0.000 0.756 144 E HN 0.519 nan 8.360 nan 0.000 0.477 145 D N 0.790 121.160 120.400 -0.050 0.000 2.144 145 D HA -0.085 4.562 4.640 0.011 0.000 0.200 145 D C 1.926 177.935 176.300 -0.485 0.000 0.978 145 D CA 1.108 54.986 54.000 -0.204 0.000 0.833 145 D CB -0.224 40.511 40.800 -0.109 0.000 0.961 145 D HN 0.156 nan 8.370 nan 0.000 0.470 146 A N 0.484 123.080 122.820 -0.374 0.000 1.892 146 A HA -0.183 4.143 4.320 0.011 0.000 0.218 146 A C 2.482 179.937 177.584 -0.215 0.000 1.188 146 A CA 1.525 53.357 52.037 -0.341 0.000 0.631 146 A CB -0.788 18.244 19.000 0.053 0.000 0.822 146 A HN 0.166 nan 8.150 nan 0.000 0.447 147 V N -0.461 119.379 119.914 -0.123 0.000 2.358 147 V HA -0.218 3.909 4.120 0.011 0.000 0.246 147 V C 2.579 178.613 176.094 -0.101 0.000 1.047 147 V CA 2.074 64.324 62.300 -0.083 0.000 1.035 147 V CB -0.800 30.995 31.823 -0.046 0.000 0.658 147 V HN 0.515 nan 8.190 nan 0.000 0.452 148 R N 0.523 120.949 120.500 -0.122 0.000 2.103 148 R HA -0.138 4.209 4.340 0.011 0.000 0.242 148 R C 1.677 177.900 176.300 -0.129 0.000 1.142 148 R CA 1.563 57.597 56.100 -0.111 0.000 0.960 148 R CB -0.276 29.957 30.300 -0.111 0.000 0.858 148 R HN 0.506 nan 8.270 nan 0.000 0.439 149 N N -0.483 118.094 118.700 -0.204 0.000 2.434 149 N HA 0.021 4.767 4.740 0.011 0.000 0.196 149 N C 0.600 176.036 175.510 -0.124 0.000 1.183 149 N CA 1.003 53.937 53.050 -0.193 0.000 0.849 149 N CB 1.123 39.408 38.487 -0.336 0.000 0.992 149 N HN 0.445 nan 8.380 nan 0.000 0.460 150 G N 0.329 109.072 108.800 -0.095 0.000 2.157 150 G HA2 -0.257 3.710 3.960 0.011 0.000 0.248 150 G HA3 -0.257 3.710 3.960 0.011 0.000 0.248 150 G C -0.093 174.785 174.900 -0.036 0.000 0.979 150 G CA -0.137 44.931 45.100 -0.053 0.000 0.650 150 G HN 0.280 nan 8.290 nan 0.000 0.529 151 L N 0.633 121.830 121.223 -0.043 0.000 2.357 151 L HA 0.744 5.091 4.340 0.011 0.000 0.273 151 L C 1.047 177.920 176.870 0.006 0.000 1.080 151 L CA -0.521 54.318 54.840 -0.002 0.000 0.803 151 L CB 1.566 43.642 42.059 0.028 0.000 1.174 151 L HN 0.258 nan 8.230 nan 0.000 0.443 152 A N 1.919 124.753 122.820 0.024 0.000 2.454 152 A HA 0.532 4.858 4.320 0.011 0.000 0.260 152 A C -0.056 177.557 177.584 0.048 0.000 1.106 152 A CA 0.030 52.085 52.037 0.029 0.000 0.780 152 A CB -0.146 18.873 19.000 0.031 0.000 1.044 152 A HN 0.691 nan 8.150 nan 0.000 0.498 153 T N 3.842 118.421 114.554 0.042 0.000 2.879 153 T HA 0.520 4.876 4.350 0.011 0.000 0.290 153 T C -0.335 174.395 174.700 0.050 0.000 0.993 153 T CA -0.541 61.591 62.100 0.053 0.000 0.975 153 T CB 1.044 69.937 68.868 0.041 0.000 0.981 153 T HN 0.727 nan 8.240 nan 0.000 0.439 154 R N 1.595 122.134 120.500 0.065 0.000 2.637 154 R HA 0.756 5.103 4.340 0.011 0.000 0.291 154 R C -1.050 175.279 176.300 0.048 0.000 0.963 154 R CA -0.985 55.148 56.100 0.055 0.000 0.901 154 R CB 1.971 32.312 30.300 0.068 0.000 1.160 154 R HN 0.326 nan 8.270 nan 0.000 0.457 155 V N 4.107 124.038 119.914 0.028 0.000 2.394 155 V HA 0.260 4.387 4.120 0.011 0.000 0.282 155 V C 0.202 176.297 176.094 0.001 0.000 1.031 155 V CA -0.719 61.589 62.300 0.013 0.000 0.881 155 V CB 1.476 33.301 31.823 0.004 0.000 0.982 155 V HN 0.541 nan 8.190 nan 0.000 0.451 156 L N 6.016 127.229 121.223 -0.016 0.000 2.358 156 L HA 0.179 4.526 4.340 0.011 0.000 0.274 156 L C 1.452 178.284 176.870 -0.063 0.000 1.136 156 L CA -0.336 54.474 54.840 -0.050 0.000 0.970 156 L CB 0.647 42.647 42.059 -0.098 0.000 1.314 156 L HN 0.744 nan 8.230 nan 0.000 0.427 157 V N -1.080 118.808 119.914 -0.043 0.000 2.469 157 V HA -0.244 3.882 4.120 0.011 0.000 0.251 157 V C 1.959 178.025 176.094 -0.046 0.000 1.064 157 V CA 1.823 64.101 62.300 -0.037 0.000 1.066 157 V CB -0.631 31.177 31.823 -0.025 0.000 0.667 157 V HN 0.877 nan 8.190 nan 0.000 0.461 158 D N 0.674 121.039 120.400 -0.059 0.000 2.350 158 D HA -0.130 4.516 4.640 0.011 0.000 0.216 158 D C 1.457 177.711 176.300 -0.077 0.000 0.968 158 D CA 0.927 54.890 54.000 -0.062 0.000 0.894 158 D CB -0.173 40.588 40.800 -0.065 0.000 0.909 158 D HN 0.549 nan 8.370 nan 0.000 0.520 159 L N 0.964 122.129 121.223 -0.097 0.000 3.141 159 L HA 0.225 4.572 4.340 0.011 0.000 0.267 159 L C 0.209 177.038 176.870 -0.068 0.000 1.281 159 L CA -0.296 54.483 54.840 -0.103 0.000 1.037 159 L CB 0.527 42.480 42.059 -0.176 0.000 1.407 159 L HN 0.024 nan 8.230 nan 0.000 0.566 160 T N -2.901 111.623 114.554 -0.051 0.000 2.916 160 T HA 0.833 5.190 4.350 0.011 0.000 0.292 160 T C -0.520 174.163 174.700 -0.028 0.000 1.064 160 T CA -0.759 61.319 62.100 -0.037 0.000 1.011 160 T CB 2.879 71.727 68.868 -0.032 0.000 1.152 160 T HN 0.042 nan 8.240 nan 0.000 0.510 161 A N 0.670 123.477 122.820 -0.021 0.000 2.353 161 A HA 0.852 5.178 4.320 0.011 0.000 0.299 161 A C 0.133 177.717 177.584 -0.001 0.000 1.089 161 A CA -0.543 51.488 52.037 -0.010 0.000 0.736 161 A CB 1.056 20.052 19.000 -0.007 0.000 1.195 161 A HN 1.353 nan 8.150 nan 0.000 0.447 162 G N 0.154 108.958 108.800 0.007 0.000 2.471 162 G HA2 0.486 4.453 3.960 0.011 0.000 0.332 162 G HA3 0.486 4.453 3.960 0.011 0.000 0.332 162 G C 0.519 175.444 174.900 0.042 0.000 1.176 162 G CA -0.304 44.810 45.100 0.023 0.000 0.949 162 G HN 0.638 nan 8.290 nan 0.000 0.488 163 V N 0.050 120.011 119.914 0.078 0.000 2.407 163 V HA 0.095 4.221 4.120 0.011 0.000 0.245 163 V C 1.434 177.568 176.094 0.067 0.000 1.041 163 V CA 2.024 64.380 62.300 0.094 0.000 1.040 163 V CB 0.428 32.354 31.823 0.171 0.000 0.671 163 V HN 0.683 nan 8.190 nan 0.000 0.455 164 S N -2.250 113.485 115.700 0.059 0.000 2.564 164 S HA 0.659 5.135 4.470 0.011 0.000 0.274 164 S C 0.642 175.255 174.600 0.023 0.000 1.124 164 S CA -0.059 58.164 58.200 0.038 0.000 0.869 164 S CB 1.918 65.145 63.200 0.045 0.000 1.105 164 S HN 0.274 nan 8.310 nan 0.000 0.472 165 A N 2.401 125.229 122.820 0.014 0.000 1.902 165 A HA -0.078 4.248 4.320 0.011 0.000 0.217 165 A C 1.746 179.332 177.584 0.004 0.000 1.181 165 A CA 2.327 54.368 52.037 0.006 0.000 0.623 165 A CB -1.116 17.887 19.000 0.004 0.000 0.818 165 A HN 0.980 nan 8.150 nan 0.000 0.443 166 D N 0.108 120.512 120.400 0.006 0.000 2.084 166 D HA -0.177 4.470 4.640 0.011 0.000 0.196 166 D C 1.900 178.200 176.300 -0.000 0.000 0.985 166 D CA 2.463 56.465 54.000 0.003 0.000 0.826 166 D CB -1.552 39.252 40.800 0.005 0.000 0.978 166 D HN 0.453 nan 8.370 nan 0.000 0.456 167 T N -2.336 112.220 114.554 0.005 0.000 2.833 167 T HA -0.134 4.222 4.350 0.011 0.000 0.269 167 T C 2.013 176.695 174.700 -0.030 0.000 1.054 167 T CA 1.982 64.076 62.100 -0.010 0.000 1.135 167 T CB -1.131 67.741 68.868 0.007 0.000 0.869 167 T HN 0.143 nan 8.240 nan 0.000 0.466 168 T N 1.886 116.430 114.554 -0.017 0.000 2.777 168 T HA -0.025 4.331 4.350 0.011 0.000 0.266 168 T C 2.144 176.831 174.700 -0.022 0.000 1.040 168 T CA 1.212 63.298 62.100 -0.023 0.000 1.141 168 T CB -0.575 68.287 68.868 -0.010 0.000 0.868 168 T HN 0.304 nan 8.240 nan 0.000 0.444 169 V N 2.111 122.017 119.914 -0.015 0.000 2.233 169 V HA -0.219 3.908 4.120 0.011 0.000 0.247 169 V C 2.966 179.050 176.094 -0.017 0.000 1.050 169 V CA 1.847 64.139 62.300 -0.013 0.000 1.010 169 V CB -1.427 30.390 31.823 -0.009 0.000 0.637 169 V HN 0.531 nan 8.190 nan 0.000 0.444 170 A N -0.008 122.801 122.820 -0.019 0.000 1.948 170 A HA -0.192 4.134 4.320 0.011 0.000 0.220 170 A C 2.397 179.963 177.584 -0.029 0.000 1.177 170 A CA 2.551 54.575 52.037 -0.021 0.000 0.636 170 A CB -0.835 18.153 19.000 -0.021 0.000 0.815 170 A HN 0.635 nan 8.150 nan 0.000 0.449 171 A N -0.426 122.369 122.820 -0.040 0.000 1.872 171 A HA 0.047 4.374 4.320 0.011 0.000 0.214 171 A C 2.166 179.732 177.584 -0.031 0.000 1.187 171 A CA 1.363 53.371 52.037 -0.048 0.000 0.614 171 A CB -0.607 18.349 19.000 -0.074 0.000 0.826 171 A HN 0.460 nan 8.150 nan 0.000 0.442 172 L N -0.069 121.139 121.223 -0.026 0.000 2.012 172 L HA -0.257 4.090 4.340 0.011 0.000 0.210 172 L C 2.633 179.495 176.870 -0.014 0.000 1.073 172 L CA 1.925 56.755 54.840 -0.018 0.000 0.748 172 L CB -0.816 41.234 42.059 -0.015 0.000 0.891 172 L HN 0.517 nan 8.230 nan 0.000 0.431 173 E N -0.151 120.040 120.200 -0.014 0.000 2.085 173 E HA -0.228 4.129 4.350 0.011 0.000 0.194 173 E C 1.947 178.540 176.600 -0.012 0.000 0.994 173 E CA 1.176 57.569 56.400 -0.012 0.000 0.801 173 E CB -0.261 29.433 29.700 -0.011 0.000 0.743 173 E HN 0.508 nan 8.360 nan 0.000 0.453 174 E N 0.682 120.873 120.200 -0.016 0.000 2.204 174 E HA -0.090 4.267 4.350 0.011 0.000 0.194 174 E C 2.037 178.630 176.600 -0.013 0.000 0.989 174 E CA 0.770 57.161 56.400 -0.015 0.000 0.824 174 E CB -0.222 29.466 29.700 -0.019 0.000 0.756 174 E HN 0.405 nan 8.360 nan 0.000 0.477 175 M N 0.242 119.834 119.600 -0.012 0.000 2.099 175 M HA -0.102 4.384 4.480 0.011 0.000 0.262 175 M C 2.383 178.679 176.300 -0.006 0.000 1.067 175 M CA 1.359 56.654 55.300 -0.008 0.000 1.124 175 M CB -0.230 32.366 32.600 -0.007 0.000 1.353 175 M HN -0.008 nan 8.290 nan 0.000 0.410 176 R N -0.454 120.042 120.500 -0.006 0.000 2.096 176 R HA -0.130 4.217 4.340 0.011 0.000 0.240 176 R C 2.060 178.356 176.300 -0.006 0.000 1.139 176 R CA 1.969 58.066 56.100 -0.005 0.000 0.952 176 R CB -0.822 29.475 30.300 -0.005 0.000 0.854 176 R HN 0.373 nan 8.270 nan 0.000 0.436 177 T N 0.405 114.955 114.554 -0.007 0.000 2.929 177 T HA -0.084 4.273 4.350 0.011 0.000 0.271 177 T C 1.601 176.296 174.700 -0.009 0.000 1.085 177 T CA 1.258 63.353 62.100 -0.008 0.000 1.125 177 T CB -0.027 68.836 68.868 -0.009 0.000 0.874 177 T HN 0.355 nan 8.240 nan 0.000 0.494 178 A N 1.047 123.861 122.820 -0.010 0.000 2.251 178 A HA 0.419 4.746 4.320 0.011 0.000 0.209 178 A C 1.554 179.132 177.584 -0.011 0.000 1.187 178 A CA 0.939 52.969 52.037 -0.012 0.000 0.823 178 A CB -0.382 18.610 19.000 -0.013 0.000 0.846 178 A HN 0.870 nan 8.150 nan 0.000 0.486 179 S N -2.970 112.726 115.700 -0.007 0.000 3.244 179 S HA -0.147 4.330 4.470 0.011 0.000 0.279 179 S C -0.031 174.569 174.600 -0.001 0.000 1.293 179 S CA 0.289 58.486 58.200 -0.005 0.000 0.990 179 S CB -2.954 60.242 63.200 -0.006 0.000 1.202 179 S HN 0.946 nan 8.310 nan 0.000 0.666 180 V N 2.018 121.932 119.914 0.001 0.000 2.715 180 V HA 0.434 4.561 4.120 0.011 0.000 0.299 180 V C 0.809 176.908 176.094 0.008 0.000 1.054 180 V CA 0.427 62.731 62.300 0.007 0.000 1.077 180 V CB 1.184 33.012 31.823 0.008 0.000 0.972 180 V HN 0.617 nan 8.190 nan 0.000 0.484 181 E N 4.731 124.939 120.200 0.014 0.000 2.167 181 E HA 0.429 4.785 4.350 0.011 0.000 0.284 181 E C -1.211 175.397 176.600 0.014 0.000 1.016 181 E CA -0.574 55.835 56.400 0.015 0.000 0.817 181 E CB 0.764 30.477 29.700 0.021 0.000 1.080 181 E HN 0.641 nan 8.360 nan 0.000 0.397 182 L N 6.087 127.315 121.223 0.008 0.000 2.276 182 L HA 0.461 4.808 4.340 0.011 0.000 0.286 182 L C -0.411 176.460 176.870 0.002 0.000 1.024 182 L CA -0.894 53.948 54.840 0.003 0.000 0.826 182 L CB 0.857 42.914 42.059 -0.002 0.000 1.211 182 L HN 0.434 nan 8.230 nan 0.000 0.422 183 V N -0.776 119.139 119.914 0.002 0.000 3.141 183 V HA 0.599 4.726 4.120 0.011 0.000 0.312 183 V C -0.141 175.946 176.094 -0.011 0.000 1.157 183 V CA -0.931 61.370 62.300 0.001 0.000 1.041 183 V CB 1.843 33.673 31.823 0.012 0.000 1.071 183 V HN 0.720 nan 8.190 nan 0.000 0.441 184 C N 2.030 121.321 119.300 -0.014 0.000 2.398 184 C HA 0.749 5.215 4.460 0.011 0.000 0.364 184 C C 1.347 176.319 174.990 -0.031 0.000 1.219 184 C CA 0.365 59.365 59.018 -0.030 0.000 2.312 184 C CB 1.151 28.877 27.740 -0.024 0.000 2.428 184 C HN 1.246 nan 8.230 nan 0.000 0.564 185 S N 0.000 115.653 115.700 -0.079 0.000 2.498 185 S HA 0.000 4.477 4.470 0.011 0.000 0.327 185 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 185 S CB 0.000 62.943 63.200 -0.428 0.000 0.593 185 S HN 0.000 nan 8.310 nan 0.000 0.517