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 3bpm_1_A DATA FIRST_RESID 8 DATA SEQUENCE YEANYEDVIK KYKPADAKLD RIAYDWRLHG GVTPVKDQAL cGSCWAFSSV DATA SEQUENCE GSVESQYAIR KKALFLFSEQ ELVDcSVKNN GcYGGYITNA FDDMIDLGGL DATA SEQUENCE cSQDDYPYVS NLPETcNLKR cNERYTIKSY VSIPDDKFKE ALRYLGPISI DATA SEQUENCE SIAASDDFAF YRGGFYDGEc GAAPNHAVIL VGYGMKDIYN EDTGRMEKFY DATA SEQUENCE YYIIKNSWGS DWGEGGYINL ETDENGYKKT cSIGTEAYVP LLE 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.638 175.900 -0.437 0.000 1.272 8 Y CA 0.000 58.012 58.100 -0.147 0.000 1.940 8 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 9 E N 2.139 122.119 120.200 -0.366 0.000 2.167 9 E HA 0.665 5.022 4.350 0.012 0.000 0.284 9 E C 0.118 176.571 176.600 -0.243 0.000 1.016 9 E CA -0.155 55.876 56.400 -0.615 0.000 0.817 9 E CB 1.178 30.615 29.700 -0.438 0.000 1.080 9 E HN 0.251 nan 8.360 nan 0.000 0.397 10 A N 4.620 127.324 122.820 -0.194 0.000 2.259 10 A HA 0.229 4.556 4.320 0.012 0.000 0.278 10 A C -0.098 177.480 177.584 -0.010 0.000 1.107 10 A CA -0.584 51.412 52.037 -0.068 0.000 0.828 10 A CB 0.542 19.516 19.000 -0.042 0.000 1.111 10 A HN 0.837 nan 8.150 nan 0.000 0.498 11 N N -0.720 117.991 118.700 0.018 0.000 2.342 11 N HA 0.156 4.903 4.740 0.012 0.000 0.293 11 N C 0.068 175.630 175.510 0.086 0.000 1.026 11 N CA -0.375 52.711 53.050 0.059 0.000 0.857 11 N CB 1.064 39.574 38.487 0.039 0.000 1.256 11 N HN 0.663 nan 8.380 nan 0.000 0.484 12 Y N 3.815 124.122 120.300 0.012 0.000 2.128 12 Y HA -0.191 4.367 4.550 0.013 0.000 0.284 12 Y C 1.739 177.652 175.900 0.022 0.000 1.154 12 Y CA 2.018 60.128 58.100 0.017 0.000 1.149 12 Y CB 0.222 38.692 38.460 0.018 0.000 0.976 12 Y HN 0.697 nan 8.280 nan 0.000 0.505 13 E N -0.406 119.864 120.200 0.117 0.000 2.153 13 E HA -0.205 4.152 4.350 0.012 0.000 0.194 13 E C 1.678 178.245 176.600 -0.055 0.000 0.988 13 E CA 1.158 57.575 56.400 0.028 0.000 0.811 13 E CB -0.121 29.626 29.700 0.079 0.000 0.746 13 E HN 0.591 nan 8.360 nan 0.000 0.466 14 D N 0.304 120.684 120.400 -0.034 0.000 2.117 14 D HA -0.106 4.541 4.640 0.012 0.000 0.198 14 D C 2.108 178.371 176.300 -0.061 0.000 0.982 14 D CA 0.796 54.772 54.000 -0.040 0.000 0.828 14 D CB -0.145 40.644 40.800 -0.017 0.000 0.967 14 D HN 0.040 nan 8.370 nan 0.000 0.464 15 V N 1.089 120.951 119.914 -0.086 0.000 2.453 15 V HA -0.167 3.960 4.120 0.012 0.000 0.247 15 V C 2.398 178.458 176.094 -0.057 0.000 1.048 15 V CA 0.779 63.057 62.300 -0.036 0.000 1.049 15 V CB -0.198 31.591 31.823 -0.056 0.000 0.672 15 V HN 0.074 nan 8.190 nan 0.000 0.457 16 I N 1.042 121.417 120.570 -0.325 0.000 2.315 16 I HA -0.210 3.967 4.170 0.012 0.000 0.248 16 I C 2.497 178.526 176.117 -0.147 0.000 1.117 16 I CA 1.575 62.689 61.300 -0.311 0.000 1.404 16 I CB -0.426 37.212 38.000 -0.603 0.000 1.071 16 I HN 0.397 nan 8.210 nan 0.000 0.419 17 K N 0.205 120.528 120.400 -0.128 0.000 2.281 17 K HA -0.248 4.079 4.320 0.012 0.000 0.203 17 K C 2.089 178.640 176.600 -0.082 0.000 1.046 17 K CA 1.688 57.919 56.287 -0.094 0.000 0.938 17 K CB -0.421 32.035 32.500 -0.073 0.000 0.737 17 K HN 0.316 nan 8.250 nan 0.000 0.458 18 K N -0.024 120.341 120.400 -0.058 0.000 2.211 18 K HA -0.024 4.303 4.320 0.012 0.000 0.201 18 K C 0.909 177.410 176.600 -0.166 0.000 1.052 18 K CA 0.608 56.824 56.287 -0.118 0.000 0.973 18 K CB 0.141 32.566 32.500 -0.126 0.000 0.766 18 K HN 0.186 nan 8.250 nan 0.000 0.466 19 Y N 0.466 120.705 120.300 -0.102 0.000 2.462 19 Y HA 0.235 4.793 4.550 0.012 0.000 0.253 19 Y C 0.163 175.996 175.900 -0.111 0.000 1.095 19 Y CA -0.158 57.904 58.100 -0.064 0.000 1.283 19 Y CB 0.769 39.218 38.460 -0.018 0.000 1.138 19 Y HN -0.184 nan 8.280 nan 0.000 0.522 20 K N 2.626 122.961 120.400 -0.108 0.000 2.267 20 K HA 0.257 4.584 4.320 0.012 0.000 0.282 20 K C -2.795 173.626 176.600 -0.299 0.000 1.078 20 K CA -2.013 53.992 56.287 -0.470 0.000 0.903 20 K CB 0.651 32.728 32.500 -0.706 0.000 1.111 20 K HN -0.117 nan 8.250 nan 0.000 0.475 21 P HA -0.082 nan 4.420 nan 0.000 0.264 21 P C -1.000 176.223 177.300 -0.129 0.000 1.183 21 P CA -0.042 62.990 63.100 -0.114 0.000 0.763 21 P CB 0.647 32.323 31.700 -0.040 0.000 0.807 22 A N 3.380 126.147 122.820 -0.088 0.000 2.566 22 A HA 0.032 4.359 4.320 0.012 0.000 0.245 22 A C 0.850 178.397 177.584 -0.062 0.000 1.056 22 A CA 0.355 52.346 52.037 -0.076 0.000 0.757 22 A CB -0.754 18.215 19.000 -0.053 0.000 0.979 22 A HN 0.736 nan 8.150 nan 0.000 0.508 23 D N -0.687 119.676 120.400 -0.063 0.000 3.059 23 D HA -0.199 4.448 4.640 0.012 0.000 0.220 23 D C 0.504 176.791 176.300 -0.021 0.000 1.169 23 D CA 1.537 55.516 54.000 -0.035 0.000 0.902 23 D CB -1.920 38.868 40.800 -0.020 0.000 1.116 23 D HN 1.224 nan 8.370 nan 0.000 0.417 24 A N 0.339 123.135 122.820 -0.039 0.000 2.540 24 A HA 0.144 4.471 4.320 0.012 0.000 0.239 24 A C 0.818 178.441 177.584 0.065 0.000 1.061 24 A CA 0.547 52.596 52.037 0.021 0.000 0.758 24 A CB 0.548 19.566 19.000 0.029 0.000 0.991 24 A HN -0.009 nan 8.150 nan 0.000 0.502 25 K N 1.890 122.340 120.400 0.083 0.000 2.248 25 K HA 0.256 4.583 4.320 0.012 0.000 0.281 25 K C -0.709 175.963 176.600 0.120 0.000 1.054 25 K CA -0.601 55.736 56.287 0.084 0.000 0.903 25 K CB 1.347 33.877 32.500 0.051 0.000 1.077 25 K HN 0.582 nan 8.250 nan 0.000 0.474 26 L N 3.780 125.082 121.223 0.133 0.000 2.361 26 L HA 0.070 4.417 4.340 0.012 0.000 0.278 26 L C -0.009 176.890 176.870 0.048 0.000 1.113 26 L CA 0.025 54.931 54.840 0.110 0.000 0.849 26 L CB 0.254 42.389 42.059 0.127 0.000 1.155 26 L HN 0.428 nan 8.230 nan 0.000 0.452 27 D N 4.512 124.935 120.400 0.038 0.000 2.344 27 D HA 0.061 4.708 4.640 0.012 0.000 0.253 27 D C 0.775 177.154 176.300 0.130 0.000 1.255 27 D CA 0.287 54.326 54.000 0.065 0.000 0.894 27 D CB 0.567 41.406 40.800 0.065 0.000 1.067 27 D HN 0.594 nan 8.370 nan 0.000 0.492 28 R N 3.253 123.791 120.500 0.062 0.000 2.317 28 R HA 0.137 4.483 4.340 0.012 0.000 0.208 28 R C 1.879 178.227 176.300 0.080 0.000 0.914 28 R CA 0.036 56.115 56.100 -0.035 0.000 1.060 28 R CB 0.105 30.291 30.300 -0.191 0.000 1.015 28 R HN 0.636 nan 8.270 nan 0.000 0.498 29 I N -2.254 118.433 120.570 0.194 0.000 2.400 29 I HA 0.179 4.356 4.170 0.012 0.000 0.248 29 I C 0.400 176.694 176.117 0.295 0.000 1.109 29 I CA 0.718 62.172 61.300 0.256 0.000 1.425 29 I CB 0.205 38.323 38.000 0.198 0.000 1.094 29 I HN -0.097 nan 8.210 nan 0.000 0.425 30 A N -0.202 122.767 122.820 0.249 0.000 2.540 30 A HA 0.667 4.994 4.320 0.012 0.000 0.297 30 A C -1.903 175.534 177.584 -0.245 0.000 1.056 30 A CA -0.270 51.763 52.037 -0.006 0.000 0.700 30 A CB 0.923 19.906 19.000 -0.028 0.000 1.280 30 A HN 0.402 nan 8.150 nan 0.000 0.398 31 Y N 1.620 121.396 120.300 -0.873 0.000 2.282 31 Y HA 0.491 5.048 4.550 0.011 0.000 0.317 31 Y C -1.889 173.604 175.900 -0.678 0.000 1.236 31 Y CA -0.556 57.071 58.100 -0.788 0.000 1.134 31 Y CB 1.639 39.521 38.460 -0.964 0.000 1.267 31 Y HN 0.704 nan 8.280 nan 0.000 0.410 32 D N 4.580 124.538 120.400 -0.736 0.000 2.505 32 D HA 0.150 4.797 4.640 0.012 0.000 0.250 32 D C -0.092 175.988 176.300 -0.367 0.000 1.164 32 D CA -0.411 53.348 54.000 -0.403 0.000 0.870 32 D CB 0.794 41.431 40.800 -0.272 0.000 1.160 32 D HN 0.730 nan 8.370 nan 0.000 0.549 33 W N 2.777 124.018 121.300 -0.099 0.000 2.392 33 W HA -0.052 4.614 4.660 0.011 0.000 0.279 33 W C 2.132 178.622 176.519 -0.049 0.000 1.225 33 W CA 0.223 57.565 57.345 -0.005 0.000 1.233 33 W CB 0.186 29.710 29.460 0.107 0.000 1.122 33 W HN 0.345 nan 8.180 nan 0.000 0.561 34 R N -0.061 120.490 120.500 0.085 0.000 2.189 34 R HA -0.083 4.264 4.340 0.012 0.000 0.223 34 R C 1.420 177.656 176.300 -0.106 0.000 1.092 34 R CA 0.827 56.923 56.100 -0.006 0.000 0.989 34 R CB -0.548 29.681 30.300 -0.120 0.000 0.876 34 R HN 0.272 nan 8.270 nan 0.000 0.457 35 L N 0.160 121.222 121.223 -0.268 0.000 2.653 35 L HA 0.105 4.452 4.340 0.012 0.000 0.231 35 L C 0.508 176.938 176.870 -0.733 0.000 1.153 35 L CA 0.104 54.664 54.840 -0.466 0.000 0.933 35 L CB 0.224 41.926 42.059 -0.595 0.000 1.175 35 L HN 0.233 nan 8.230 nan 0.000 0.473 36 H N -0.791 118.212 119.070 -0.111 0.000 2.777 36 H HA 0.246 4.809 4.556 0.011 0.000 0.244 36 H C 1.130 176.610 175.328 0.254 0.000 1.185 36 H CA 0.447 56.479 56.048 -0.027 0.000 0.945 36 H CB 1.092 30.669 29.762 -0.308 0.000 1.994 36 H HN 0.220 nan 8.280 nan 0.000 0.638 37 G N 1.109 110.068 108.800 0.265 0.000 2.176 37 G HA2 -0.269 3.698 3.960 0.012 0.000 0.252 37 G HA3 -0.269 3.698 3.960 0.012 0.000 0.252 37 G C 1.067 176.131 174.900 0.274 0.000 1.024 37 G CA 0.390 45.631 45.100 0.236 0.000 0.755 37 G HN 0.614 nan 8.290 nan 0.000 0.507 38 G N -1.347 107.680 108.800 0.380 0.000 3.453 38 G HA2 0.523 4.490 3.960 0.012 0.000 0.263 38 G HA3 0.523 4.490 3.960 0.012 0.000 0.263 38 G C -0.066 174.869 174.900 0.058 0.000 1.060 38 G CA 0.574 45.749 45.100 0.125 0.000 0.793 38 G HN 0.995 nan 8.290 nan 0.000 0.532 39 V N 1.161 121.154 119.914 0.132 0.000 2.686 39 V HA 0.520 4.647 4.120 0.012 0.000 0.306 39 V C 0.116 176.272 176.094 0.103 0.000 1.065 39 V CA -0.716 61.663 62.300 0.132 0.000 0.894 39 V CB 1.988 33.939 31.823 0.214 0.000 1.004 39 V HN 0.314 nan 8.190 nan 0.000 0.424 40 T N 3.024 117.621 114.554 0.071 0.000 2.936 40 T HA 0.682 5.039 4.350 0.012 0.000 0.282 40 T C -2.723 172.012 174.700 0.060 0.000 1.003 40 T CA -2.225 59.897 62.100 0.036 0.000 1.005 40 T CB 1.563 70.417 68.868 -0.023 0.000 1.097 40 T HN 0.403 nan 8.240 nan 0.000 0.532 41 P HA 0.181 nan 4.420 nan 0.000 0.268 41 P C -0.425 176.891 177.300 0.027 0.000 1.208 41 P CA -0.457 62.672 63.100 0.049 0.000 0.777 41 P CB 0.256 31.971 31.700 0.026 0.000 0.875 42 V N 3.342 123.268 119.914 0.019 0.000 2.740 42 V HA 0.049 4.176 4.120 0.012 0.000 0.303 42 V C 0.791 176.870 176.094 -0.025 0.000 1.054 42 V CA 0.559 62.830 62.300 -0.048 0.000 1.106 42 V CB 0.084 31.857 31.823 -0.082 0.000 0.957 42 V HN 0.494 nan 8.190 nan 0.000 0.486 43 K N 2.521 122.895 120.400 -0.044 0.000 2.306 43 K HA 0.564 4.890 4.320 0.012 0.000 0.236 43 K C -1.176 175.323 176.600 -0.169 0.000 1.013 43 K CA -0.937 55.324 56.287 -0.042 0.000 0.857 43 K CB 1.643 34.203 32.500 0.101 0.000 1.214 43 K HN 0.559 nan 8.250 nan 0.000 0.449 44 D N 1.653 121.925 120.400 -0.212 0.000 2.505 44 D HA 0.026 4.673 4.640 0.012 0.000 0.250 44 D C 0.470 176.497 176.300 -0.455 0.000 1.164 44 D CA -0.336 53.516 54.000 -0.245 0.000 0.870 44 D CB 1.358 42.122 40.800 -0.061 0.000 1.160 44 D HN 0.546 nan 8.370 nan 0.000 0.549 45 Q N 3.432 122.789 119.800 -0.737 0.000 2.488 45 Q HA 0.128 4.475 4.340 0.012 0.000 0.211 45 Q C 1.025 177.026 176.000 0.003 0.000 0.967 45 Q CA 0.658 56.046 55.803 -0.691 0.000 0.926 45 Q CB -0.100 28.206 28.738 -0.720 0.000 0.992 45 Q HN 0.480 nan 8.270 nan 0.000 0.506 46 A N 1.299 124.098 122.820 -0.035 0.000 5.584 46 A HA -0.283 4.044 4.320 0.012 0.000 0.303 46 A C 0.187 177.745 177.584 -0.042 0.000 1.923 46 A CA 1.092 53.124 52.037 -0.007 0.000 0.717 46 A CB -1.435 17.605 19.000 0.068 0.000 1.281 46 A HN 0.506 nan 8.150 nan 0.000 0.379 47 L N -0.044 121.160 121.223 -0.032 0.000 2.598 47 L HA 0.550 4.897 4.340 0.012 0.000 0.241 47 L C 0.025 176.868 176.870 -0.045 0.000 1.244 47 L CA 0.759 55.565 54.840 -0.057 0.000 1.198 47 L CB -0.293 41.734 42.059 -0.054 0.000 1.448 47 L HN 1.373 nan 8.230 nan 0.000 0.406 48 c N 0.686 119.270 118.600 -0.027 0.000 3.046 48 c HA 0.603 5.180 4.570 0.012 0.000 0.388 48 c C 1.038 175.136 174.090 0.014 0.000 1.041 48 c CA -0.618 55.697 56.329 -0.024 0.000 1.241 48 c CB 1.052 43.570 42.510 0.013 0.000 1.638 48 c HN 0.710 nan 8.230 nan 0.000 0.539 49 G N 3.576 112.380 108.800 0.007 0.000 3.455 49 G HA2 0.312 4.279 3.960 0.012 0.000 0.250 49 G HA3 0.312 4.279 3.960 0.012 0.000 0.250 49 G C 0.777 175.764 174.900 0.146 0.000 1.071 49 G CA 0.496 45.648 45.100 0.088 0.000 1.812 49 G HN 1.369 nan 8.290 nan 0.000 0.643 50 S N -1.077 114.659 115.700 0.059 0.000 2.583 50 S HA -0.024 4.453 4.470 0.012 0.000 0.239 50 S C 2.120 176.572 174.600 -0.247 0.000 0.966 50 S CA 0.101 58.193 58.200 -0.180 0.000 0.973 50 S CB -0.893 62.296 63.200 -0.019 0.000 0.794 50 S HN 0.708 nan 8.310 nan 0.000 0.463 51 C N 1.052 120.302 119.300 -0.084 0.000 2.403 51 C HA -0.096 4.371 4.460 0.012 0.000 0.277 51 C C 2.688 177.557 174.990 -0.201 0.000 1.248 51 C CA 0.573 59.493 59.018 -0.163 0.000 1.762 51 C CB -2.054 25.450 27.740 -0.393 0.000 2.014 51 C HN 0.892 nan 8.230 nan 0.000 0.486 52 W N 2.451 123.676 121.300 -0.124 0.000 2.350 52 W HA -0.019 4.648 4.660 0.011 0.000 0.289 52 W C 2.175 178.584 176.519 -0.183 0.000 1.215 52 W CA 1.477 58.718 57.345 -0.173 0.000 1.236 52 W CB -1.482 27.868 29.460 -0.184 0.000 1.130 52 W HN 0.503 nan 8.180 nan 0.000 0.541 53 A N 0.802 123.024 122.820 -0.997 0.000 1.874 53 A HA -0.014 4.313 4.320 0.012 0.000 0.214 53 A C 1.892 179.134 177.584 -0.571 0.000 1.189 53 A CA 1.228 52.705 52.037 -0.934 0.000 0.615 53 A CB -1.391 16.823 19.000 -1.310 0.000 0.830 53 A HN 0.159 nan 8.150 nan 0.000 0.443 54 F N 0.330 119.997 119.950 -0.471 0.000 2.134 54 F HA -0.149 4.385 4.527 0.011 0.000 0.299 54 F C 2.991 178.640 175.800 -0.253 0.000 1.097 54 F CA 1.635 59.431 58.000 -0.341 0.000 1.264 54 F CB -0.389 38.410 39.000 -0.335 0.000 1.001 54 F HN 0.271 nan 8.300 nan 0.000 0.479 55 S N -0.241 115.403 115.700 -0.095 0.000 2.348 55 S HA -0.197 4.280 4.470 0.012 0.000 0.221 55 S C 2.429 176.975 174.600 -0.090 0.000 1.033 55 S CA 1.844 59.987 58.200 -0.094 0.000 1.010 55 S CB -0.740 62.391 63.200 -0.115 0.000 0.891 55 S HN 0.452 nan 8.310 nan 0.000 0.442 56 S N 0.826 116.409 115.700 -0.194 0.000 2.356 56 S HA -0.048 4.429 4.470 0.012 0.000 0.223 56 S C 1.905 176.436 174.600 -0.115 0.000 1.032 56 S CA 1.402 59.415 58.200 -0.312 0.000 1.005 56 S CB -1.008 61.775 63.200 -0.695 0.000 0.867 56 S HN 0.360 nan 8.310 nan 0.000 0.449 57 V N 2.436 122.247 119.914 -0.172 0.000 2.358 57 V HA -0.002 4.125 4.120 0.012 0.000 0.246 57 V C 2.929 179.025 176.094 0.003 0.000 1.047 57 V CA 1.748 63.989 62.300 -0.098 0.000 1.035 57 V CB -1.661 30.016 31.823 -0.244 0.000 0.658 57 V HN 0.652 nan 8.190 nan 0.000 0.452 58 G N -1.007 107.769 108.800 -0.039 0.000 2.418 58 G HA2 -0.283 3.684 3.960 0.012 0.000 0.217 58 G HA3 -0.283 3.684 3.960 0.012 0.000 0.217 58 G C 1.866 176.792 174.900 0.044 0.000 1.158 58 G CA 1.184 46.285 45.100 0.001 0.000 0.771 58 G HN 0.449 nan 8.290 nan 0.000 0.545 59 S N -0.376 115.367 115.700 0.072 0.000 2.390 59 S HA -0.209 4.268 4.470 0.012 0.000 0.234 59 S C 2.519 177.202 174.600 0.138 0.000 1.063 59 S CA 1.761 60.033 58.200 0.120 0.000 1.108 59 S CB -0.362 62.997 63.200 0.265 0.000 0.975 59 S HN 0.208 nan 8.310 nan 0.000 0.442 60 V N 1.395 121.433 119.914 0.207 0.000 2.379 60 V HA -0.123 4.004 4.120 0.012 0.000 0.245 60 V C 2.226 178.518 176.094 0.329 0.000 1.044 60 V CA 1.666 64.130 62.300 0.273 0.000 1.036 60 V CB -0.762 31.209 31.823 0.247 0.000 0.664 60 V HN 0.501 nan 8.190 nan 0.000 0.453 61 E N 0.532 120.868 120.200 0.226 0.000 2.070 61 E HA -0.227 4.130 4.350 0.012 0.000 0.197 61 E C 2.426 179.060 176.600 0.056 0.000 1.004 61 E CA 1.808 58.219 56.400 0.019 0.000 0.805 61 E CB -0.289 29.347 29.700 -0.107 0.000 0.744 61 E HN 0.520 nan 8.360 nan 0.000 0.451 62 S N 0.638 116.358 115.700 0.033 0.000 2.356 62 S HA -0.168 4.309 4.470 0.012 0.000 0.223 62 S C 1.930 176.489 174.600 -0.067 0.000 1.032 62 S CA 0.877 59.050 58.200 -0.045 0.000 1.005 62 S CB -0.142 62.995 63.200 -0.105 0.000 0.867 62 S HN 0.210 nan 8.310 nan 0.000 0.449 63 Q N -0.040 119.754 119.800 -0.008 0.000 2.096 63 Q HA -0.102 4.245 4.340 0.012 0.000 0.204 63 Q C 1.884 177.883 176.000 -0.002 0.000 0.982 63 Q CA 1.526 57.308 55.803 -0.036 0.000 0.850 63 Q CB -0.542 28.190 28.738 -0.010 0.000 0.901 63 Q HN 0.622 nan 8.270 nan 0.000 0.422 64 Y N 0.466 120.733 120.300 -0.055 0.000 2.145 64 Y HA -0.230 4.327 4.550 0.011 0.000 0.286 64 Y C 2.419 178.323 175.900 0.006 0.000 1.145 64 Y CA 1.345 59.378 58.100 -0.111 0.000 1.148 64 Y CB -0.690 37.587 38.460 -0.305 0.000 0.981 64 Y HN 0.155 nan 8.280 nan 0.000 0.507 65 A N 0.158 123.093 122.820 0.192 0.000 1.892 65 A HA -0.218 4.109 4.320 0.012 0.000 0.218 65 A C 2.268 179.914 177.584 0.103 0.000 1.188 65 A CA 2.161 54.293 52.037 0.158 0.000 0.631 65 A CB -1.134 17.919 19.000 0.089 0.000 0.822 65 A HN 0.501 nan 8.150 nan 0.000 0.447 66 I N -1.311 119.268 120.570 0.015 0.000 2.252 66 I HA -0.189 3.988 4.170 0.012 0.000 0.245 66 I C 2.518 178.673 176.117 0.063 0.000 1.102 66 I CA 1.003 62.309 61.300 0.009 0.000 1.385 66 I CB -0.277 37.605 38.000 -0.197 0.000 1.064 66 I HN 0.190 nan 8.210 nan 0.000 0.414 67 R N 1.026 121.537 120.500 0.020 0.000 2.200 67 R HA 0.053 4.399 4.340 0.012 0.000 0.208 67 R C 1.488 177.805 176.300 0.030 0.000 1.033 67 R CA 0.780 56.889 56.100 0.015 0.000 1.000 67 R CB -0.224 30.042 30.300 -0.058 0.000 0.906 67 R HN 0.400 nan 8.270 nan 0.000 0.462 68 K N 0.437 120.877 120.400 0.067 0.000 2.402 68 K HA 0.132 4.459 4.320 0.012 0.000 0.204 68 K C -0.278 176.424 176.600 0.170 0.000 1.056 68 K CA -0.363 56.003 56.287 0.133 0.000 1.069 68 K CB 0.818 33.444 32.500 0.209 0.000 0.888 68 K HN -0.207 nan 8.250 nan 0.000 0.546 69 K N 0.459 120.951 120.400 0.152 0.000 3.156 69 K HA -0.206 4.121 4.320 0.012 0.000 0.266 69 K C -0.606 176.073 176.600 0.131 0.000 0.966 69 K CA 0.948 57.317 56.287 0.136 0.000 0.719 69 K CB -2.132 30.435 32.500 0.112 0.000 1.333 69 K HN 0.412 nan 8.250 nan 0.000 0.468 70 A N -0.003 122.927 122.820 0.182 0.000 2.549 70 A HA 0.675 5.002 4.320 0.012 0.000 0.297 70 A C -0.932 176.692 177.584 0.067 0.000 1.061 70 A CA -0.935 51.160 52.037 0.096 0.000 0.690 70 A CB 1.369 20.433 19.000 0.105 0.000 1.287 70 A HN 0.202 nan 8.150 nan 0.000 0.402 71 L N 1.846 122.993 121.223 -0.127 0.000 2.315 71 L HA 0.648 4.994 4.340 0.012 0.000 0.283 71 L C -1.541 175.092 176.870 -0.394 0.000 1.089 71 L CA 0.298 55.049 54.840 -0.149 0.000 0.833 71 L CB -0.399 41.582 42.059 -0.131 0.000 1.170 71 L HN 0.494 nan 8.230 nan 0.000 0.442 72 F N 5.612 125.359 119.950 -0.339 0.000 2.467 72 F HA 0.499 5.033 4.527 0.012 0.000 0.336 72 F C -0.399 174.877 175.800 -0.873 0.000 1.123 72 F CA -0.583 56.999 58.000 -0.697 0.000 0.964 72 F CB 1.411 39.803 39.000 -1.014 0.000 1.136 72 F HN 0.175 nan 8.300 nan 0.000 0.447 73 L N 4.918 125.778 121.223 -0.606 0.000 2.298 73 L HA 0.518 4.865 4.340 0.012 0.000 0.284 73 L C -0.780 175.843 176.870 -0.412 0.000 1.013 73 L CA -0.401 54.161 54.840 -0.464 0.000 0.824 73 L CB 0.902 42.827 42.059 -0.224 0.000 1.221 73 L HN 0.544 nan 8.230 nan 0.000 0.418 74 F N 0.253 120.106 119.950 -0.163 0.000 2.509 74 F HA 0.370 4.904 4.527 0.011 0.000 0.334 74 F C 0.779 176.475 175.800 -0.174 0.000 1.060 74 F CA -0.984 56.910 58.000 -0.177 0.000 0.997 74 F CB 1.985 40.851 39.000 -0.223 0.000 1.271 74 F HN 0.321 nan 8.300 nan 0.000 0.488 75 S N 0.741 116.479 115.700 0.065 0.000 2.404 75 S HA 0.182 4.659 4.470 0.012 0.000 0.309 75 S C 0.500 174.952 174.600 -0.245 0.000 1.076 75 S CA -0.616 57.536 58.200 -0.080 0.000 1.095 75 S CB 0.507 63.682 63.200 -0.041 0.000 0.972 75 S HN 0.603 nan 8.310 nan 0.000 0.484 76 E N 3.105 123.068 120.200 -0.396 0.000 2.118 76 E HA -0.173 4.184 4.350 0.012 0.000 0.195 76 E C 1.854 178.235 176.600 -0.365 0.000 0.992 76 E CA 1.245 57.290 56.400 -0.592 0.000 0.804 76 E CB -0.113 28.825 29.700 -1.270 0.000 0.741 76 E HN 0.761 nan 8.360 nan 0.000 0.458 77 Q N 0.828 120.533 119.800 -0.158 0.000 2.170 77 Q HA -0.187 4.159 4.340 0.012 0.000 0.203 77 Q C 2.003 177.814 176.000 -0.315 0.000 0.976 77 Q CA 1.558 57.328 55.803 -0.053 0.000 0.858 77 Q CB -0.072 28.764 28.738 0.164 0.000 0.907 77 Q HN 0.354 nan 8.270 nan 0.000 0.433 78 E N -0.194 119.609 120.200 -0.662 0.000 2.085 78 E HA -0.216 4.141 4.350 0.012 0.000 0.194 78 E C 1.804 178.181 176.600 -0.371 0.000 0.994 78 E CA 1.361 57.227 56.400 -0.889 0.000 0.801 78 E CB -0.182 29.056 29.700 -0.770 0.000 0.743 78 E HN 0.488 nan 8.360 nan 0.000 0.453 79 L N 0.329 121.391 121.223 -0.269 0.000 2.056 79 L HA -0.153 4.194 4.340 0.012 0.000 0.207 79 L C 2.689 179.597 176.870 0.063 0.000 1.078 79 L CA 0.651 55.432 54.840 -0.098 0.000 0.749 79 L CB -0.346 41.629 42.059 -0.141 0.000 0.901 79 L HN 0.077 nan 8.230 nan 0.000 0.433 80 V N 0.111 119.994 119.914 -0.053 0.000 2.282 80 V HA -0.336 3.791 4.120 0.012 0.000 0.249 80 V C 2.053 178.221 176.094 0.122 0.000 1.057 80 V CA 2.138 64.493 62.300 0.091 0.000 1.032 80 V CB -0.520 31.299 31.823 -0.007 0.000 0.645 80 V HN 0.448 nan 8.190 nan 0.000 0.447 81 D N -1.145 119.280 120.400 0.042 0.000 2.149 81 D HA -0.092 4.555 4.640 0.012 0.000 0.201 81 D C 1.924 178.265 176.300 0.069 0.000 0.972 81 D CA 1.557 55.599 54.000 0.071 0.000 0.835 81 D CB -0.174 40.693 40.800 0.111 0.000 0.966 81 D HN 0.502 nan 8.370 nan 0.000 0.476 82 c N -0.668 117.956 118.600 0.040 0.000 2.820 82 c HA 0.213 4.790 4.570 0.012 0.000 0.323 82 c C 1.317 175.434 174.090 0.046 0.000 1.279 82 c CA -0.633 55.718 56.329 0.036 0.000 1.790 82 c CB -0.244 42.266 42.510 -0.000 0.000 2.328 82 c HN 0.146 nan 8.230 nan 0.000 0.579 83 S N 2.234 117.980 115.700 0.077 0.000 2.686 83 S HA 0.143 4.620 4.470 0.012 0.000 0.324 83 S C 1.319 175.930 174.600 0.019 0.000 1.172 83 S CA 0.040 58.276 58.200 0.062 0.000 1.127 83 S CB 0.196 63.474 63.200 0.130 0.000 1.338 83 S HN 0.498 nan 8.310 nan 0.000 0.547 84 V N 3.822 123.742 119.914 0.010 0.000 2.626 84 V HA -0.037 4.090 4.120 0.012 0.000 0.252 84 V C 1.900 177.975 176.094 -0.033 0.000 1.067 84 V CA 1.328 63.627 62.300 -0.001 0.000 1.081 84 V CB -0.740 31.089 31.823 0.009 0.000 0.686 84 V HN 0.772 nan 8.190 nan 0.000 0.468 85 K N 0.955 121.324 120.400 -0.051 0.000 2.555 85 K HA 0.098 4.425 4.320 0.012 0.000 0.193 85 K C 0.271 176.785 176.600 -0.143 0.000 1.032 85 K CA 0.278 56.518 56.287 -0.079 0.000 1.004 85 K CB -0.126 32.333 32.500 -0.069 0.000 0.804 85 K HN 0.596 nan 8.250 nan 0.000 0.496 86 N N 0.160 118.713 118.700 -0.245 0.000 2.653 86 N HA 0.172 4.918 4.740 0.012 0.000 0.294 86 N C -0.578 174.760 175.510 -0.287 0.000 1.305 86 N CA -0.604 52.151 53.050 -0.491 0.000 0.827 86 N CB 1.003 38.719 38.487 -1.285 0.000 1.415 86 N HN -0.147 nan 8.380 nan 0.000 0.546 87 N N -0.126 118.399 118.700 -0.291 0.000 2.538 87 N HA 0.272 5.019 4.740 0.012 0.000 0.291 87 N C 0.958 176.563 175.510 0.158 0.000 1.323 87 N CA -0.074 52.980 53.050 0.007 0.000 0.934 87 N CB 0.308 38.843 38.487 0.079 0.000 1.255 87 N HN 0.808 nan 8.380 nan 0.000 0.509 88 G N 0.806 109.759 108.800 0.254 0.000 2.665 88 G HA2 -0.413 3.554 3.960 0.012 0.000 0.326 88 G HA3 -0.413 3.554 3.960 0.012 0.000 0.326 88 G C 1.035 176.126 174.900 0.318 0.000 1.231 88 G CA 0.707 46.011 45.100 0.341 0.000 0.992 88 G HN 0.441 nan 8.290 nan 0.000 0.549 89 c N 0.540 119.085 118.600 -0.092 0.000 2.576 89 c HA 0.392 4.969 4.570 0.012 0.000 0.267 89 c C 1.226 175.097 174.090 -0.364 0.000 1.364 89 c CA 0.646 56.825 56.329 -0.249 0.000 1.723 89 c CB -1.746 40.478 42.510 -0.478 0.000 1.778 89 c HN 0.418 nan 8.230 nan 0.000 0.572 90 Y N 0.884 121.276 120.300 0.153 0.000 2.751 90 Y HA 0.448 5.005 4.550 0.011 0.000 0.289 90 Y C 1.285 177.209 175.900 0.039 0.000 1.110 90 Y CA 0.314 58.460 58.100 0.076 0.000 1.251 90 Y CB -0.281 38.199 38.460 0.033 0.000 1.178 90 Y HN 0.305 nan 8.280 nan 0.000 0.540 91 G N -0.352 108.568 108.800 0.199 0.000 2.699 91 G HA2 0.271 4.237 3.960 0.012 0.000 0.686 91 G HA3 0.271 4.237 3.960 0.012 0.000 0.686 91 G C -0.226 174.380 174.900 -0.490 0.000 1.301 91 G CA -0.586 44.540 45.100 0.043 0.000 0.816 91 G HN 0.786 nan 8.290 nan 0.000 0.595 92 G N -1.264 107.036 108.800 -0.833 0.000 2.570 92 G HA2 0.771 4.738 3.960 0.012 0.000 0.310 92 G HA3 0.771 4.738 3.960 0.012 0.000 0.310 92 G C -1.820 172.516 174.900 -0.940 0.000 1.266 92 G CA -0.419 43.935 45.100 -1.243 0.000 0.825 92 G HN 1.219 nan 8.290 nan 0.000 0.483 93 Y N -0.622 119.434 120.300 -0.408 0.000 2.442 93 Y HA 0.456 5.011 4.550 0.010 0.000 0.344 93 Y C 1.347 177.122 175.900 -0.207 0.000 0.976 93 Y CA -0.776 57.195 58.100 -0.215 0.000 1.040 93 Y CB 2.287 40.623 38.460 -0.207 0.000 1.228 93 Y HN 0.372 nan 8.280 nan 0.000 0.451 94 I N 0.568 121.124 120.570 -0.024 0.000 2.163 94 I HA -0.290 3.887 4.170 0.012 0.000 0.243 94 I C 2.342 178.199 176.117 -0.434 0.000 1.085 94 I CA 2.250 63.420 61.300 -0.215 0.000 1.347 94 I CB -0.333 37.623 38.000 -0.074 0.000 1.044 94 I HN 0.860 nan 8.210 nan 0.000 0.408 95 T N -1.242 113.064 114.554 -0.414 0.000 2.777 95 T HA -0.121 4.236 4.350 0.012 0.000 0.266 95 T C 1.732 176.245 174.700 -0.310 0.000 1.040 95 T CA 1.468 63.253 62.100 -0.525 0.000 1.141 95 T CB -0.584 68.063 68.868 -0.369 0.000 0.868 95 T HN 0.187 nan 8.240 nan 0.000 0.444 96 N N 2.578 121.172 118.700 -0.176 0.000 2.149 96 N HA 0.045 4.792 4.740 0.012 0.000 0.188 96 N C 2.174 177.607 175.510 -0.129 0.000 1.019 96 N CA 1.513 54.494 53.050 -0.116 0.000 0.857 96 N CB -0.888 37.541 38.487 -0.096 0.000 0.997 96 N HN 0.664 nan 8.380 nan 0.000 0.426 97 A N 0.176 122.877 122.820 -0.199 0.000 1.902 97 A HA -0.069 4.258 4.320 0.012 0.000 0.217 97 A C 1.869 179.304 177.584 -0.249 0.000 1.181 97 A CA 1.007 52.942 52.037 -0.171 0.000 0.623 97 A CB -0.769 18.124 19.000 -0.178 0.000 0.818 97 A HN 0.164 nan 8.150 nan 0.000 0.443 98 F N 0.780 120.578 119.950 -0.252 0.000 2.146 98 F HA -0.097 4.437 4.527 0.012 0.000 0.298 98 F C 2.092 177.832 175.800 -0.101 0.000 1.096 98 F CA 1.200 59.022 58.000 -0.296 0.000 1.275 98 F CB -0.687 37.850 39.000 -0.772 0.000 1.008 98 F HN 0.201 nan 8.300 nan 0.000 0.480 99 D N 0.325 120.808 120.400 0.138 0.000 2.116 99 D HA -0.180 4.467 4.640 0.012 0.000 0.193 99 D C 1.782 178.184 176.300 0.170 0.000 0.998 99 D CA 1.678 55.857 54.000 0.299 0.000 0.836 99 D CB -0.488 40.472 40.800 0.267 0.000 0.951 99 D HN 0.224 nan 8.370 nan 0.000 0.449 100 D N -0.279 120.168 120.400 0.079 0.000 2.178 100 D HA -0.048 4.599 4.640 0.012 0.000 0.202 100 D C 2.173 178.484 176.300 0.019 0.000 0.974 100 D CA 0.373 54.402 54.000 0.048 0.000 0.841 100 D CB -0.228 40.589 40.800 0.028 0.000 0.953 100 D HN 0.258 nan 8.370 nan 0.000 0.478 101 M N -0.091 119.516 119.600 0.012 0.000 2.149 101 M HA -0.121 4.366 4.480 0.012 0.000 0.261 101 M C 2.086 178.363 176.300 -0.038 0.000 1.064 101 M CA 1.157 56.447 55.300 -0.016 0.000 1.102 101 M CB -0.055 32.557 32.600 0.020 0.000 1.369 101 M HN 0.017 nan 8.290 nan 0.000 0.408 102 I N -0.470 120.067 120.570 -0.054 0.000 2.277 102 I HA -0.234 3.943 4.170 0.012 0.000 0.243 102 I C 1.818 177.867 176.117 -0.112 0.000 1.094 102 I CA 0.980 62.176 61.300 -0.173 0.000 1.393 102 I CB -0.505 37.203 38.000 -0.486 0.000 1.078 102 I HN 0.212 nan 8.210 nan 0.000 0.417 103 D N 0.977 121.373 120.400 -0.007 0.000 2.178 103 D HA -0.082 4.565 4.640 0.012 0.000 0.202 103 D C 2.218 178.533 176.300 0.025 0.000 0.974 103 D CA 1.144 55.181 54.000 0.062 0.000 0.841 103 D CB -0.035 40.847 40.800 0.136 0.000 0.953 103 D HN 0.304 nan 8.370 nan 0.000 0.478 104 L N -0.328 120.899 121.223 0.006 0.000 2.551 104 L HA 0.075 4.422 4.340 0.012 0.000 0.228 104 L C 1.432 178.291 176.870 -0.019 0.000 1.153 104 L CA 0.532 55.370 54.840 -0.004 0.000 0.851 104 L CB -0.221 41.829 42.059 -0.014 0.000 0.959 104 L HN 0.084 nan 8.230 nan 0.000 0.451 105 G N -0.184 108.596 108.800 -0.033 0.000 2.149 105 G HA2 0.014 3.981 3.960 0.012 0.000 0.235 105 G HA3 0.014 3.981 3.960 0.012 0.000 0.235 105 G C 0.480 175.342 174.900 -0.062 0.000 1.018 105 G CA 0.022 45.096 45.100 -0.044 0.000 0.728 105 G HN 0.876 nan 8.290 nan 0.000 0.508 106 G N -1.809 106.947 108.800 -0.074 0.000 2.497 106 G HA2 0.259 4.226 3.960 0.012 0.000 0.686 106 G HA3 0.259 4.226 3.960 0.012 0.000 0.686 106 G C -0.257 174.566 174.900 -0.129 0.000 1.288 106 G CA -0.428 44.610 45.100 -0.102 0.000 0.899 106 G HN 1.097 nan 8.290 nan 0.000 0.608 107 L N -0.463 120.633 121.223 -0.211 0.000 2.453 107 L HA 0.460 4.807 4.340 0.012 0.000 0.261 107 L C 1.064 177.877 176.870 -0.094 0.000 1.179 107 L CA -0.663 54.026 54.840 -0.252 0.000 0.813 107 L CB 0.827 42.542 42.059 -0.574 0.000 1.110 107 L HN 0.750 nan 8.230 nan 0.000 0.466 108 c N 0.148 118.743 118.600 -0.008 0.000 2.335 108 c HA 0.415 4.992 4.570 0.012 0.000 0.363 108 c C 0.663 174.940 174.090 0.313 0.000 1.198 108 c CA -0.959 55.475 56.329 0.175 0.000 2.279 108 c CB 1.240 43.849 42.510 0.164 0.000 2.334 108 c HN 0.871 nan 8.230 nan 0.000 0.559 109 S N 0.771 116.724 115.700 0.421 0.000 2.576 109 S HA 0.057 4.534 4.470 0.012 0.000 0.276 109 S C 0.781 175.506 174.600 0.208 0.000 1.339 109 S CA -0.110 58.287 58.200 0.328 0.000 1.039 109 S CB 0.541 63.916 63.200 0.292 0.000 0.902 109 S HN 0.877 nan 8.310 nan 0.000 0.516 110 Q N 1.149 121.024 119.800 0.126 0.000 2.197 110 Q HA -0.256 4.091 4.340 0.012 0.000 0.207 110 Q C 1.293 177.356 176.000 0.105 0.000 0.984 110 Q CA 2.067 57.924 55.803 0.089 0.000 0.869 110 Q CB -0.240 28.509 28.738 0.019 0.000 0.906 110 Q HN 0.891 nan 8.270 nan 0.000 0.426 111 D N 0.003 120.455 120.400 0.087 0.000 2.144 111 D HA -0.146 4.501 4.640 0.012 0.000 0.199 111 D C 1.209 177.564 176.300 0.092 0.000 0.984 111 D CA 1.235 55.280 54.000 0.076 0.000 0.834 111 D CB 0.067 40.903 40.800 0.060 0.000 0.955 111 D HN 0.348 nan 8.370 nan 0.000 0.465 112 D N -1.085 119.394 120.400 0.131 0.000 2.224 112 D HA -0.090 4.557 4.640 0.012 0.000 0.205 112 D C 0.214 176.592 176.300 0.129 0.000 0.965 112 D CA 0.778 54.852 54.000 0.124 0.000 0.852 112 D CB 0.153 41.052 40.800 0.164 0.000 0.947 112 D HN 0.314 nan 8.370 nan 0.000 0.494 113 Y N -0.154 120.176 120.300 0.051 0.000 2.520 113 Y HA 0.251 4.808 4.550 0.012 0.000 0.339 113 Y C -2.596 173.332 175.900 0.046 0.000 1.113 113 Y CA -2.061 56.063 58.100 0.040 0.000 1.255 113 Y CB 1.564 40.046 38.460 0.037 0.000 1.099 113 Y HN -0.159 nan 8.280 nan 0.000 0.628 114 P HA 0.002 nan 4.420 nan 0.000 0.274 114 P C -1.106 176.341 177.300 0.246 0.000 1.246 114 P CA 0.008 63.222 63.100 0.191 0.000 0.795 114 P CB 0.750 32.519 31.700 0.115 0.000 1.006 115 Y N 0.736 121.085 120.300 0.082 0.000 2.359 115 Y HA 0.240 4.796 4.550 0.011 0.000 0.330 115 Y C 0.937 176.882 175.900 0.075 0.000 1.143 115 Y CA 0.225 58.375 58.100 0.083 0.000 1.318 115 Y CB 0.516 39.049 38.460 0.120 0.000 1.234 115 Y HN 0.033 nan 8.280 nan 0.000 0.522 116 V N 4.419 124.082 119.914 -0.419 0.000 3.337 116 V HA 0.089 4.216 4.120 0.012 0.000 0.307 116 V C 0.771 176.565 176.094 -0.500 0.000 1.505 116 V CA 0.997 63.109 62.300 -0.313 0.000 1.072 116 V CB -0.341 31.407 31.823 -0.125 0.000 0.929 116 V HN 1.076 nan 8.190 nan 0.000 0.455 117 S N 2.574 117.589 115.700 -1.142 0.000 4.112 117 S HA -0.345 4.132 4.470 0.012 0.000 0.602 117 S C 1.132 175.515 174.600 -0.362 0.000 1.939 117 S CA 2.410 60.129 58.200 -0.802 0.000 4.230 117 S CB -1.107 61.880 63.200 -0.355 0.000 0.245 117 S HN 0.976 nan 8.310 nan 0.000 0.530 118 N N 2.345 120.924 118.700 -0.202 0.000 2.268 118 N HA 0.261 5.008 4.740 0.012 0.000 0.204 118 N C 0.320 175.774 175.510 -0.093 0.000 1.124 118 N CA 0.118 53.088 53.050 -0.133 0.000 0.838 118 N CB -0.686 37.741 38.487 -0.100 0.000 0.994 118 N HN 0.607 nan 8.380 nan 0.000 0.489 119 L N 1.415 122.575 121.223 -0.103 0.000 2.534 119 L HA 0.208 4.555 4.340 0.012 0.000 0.271 119 L C -1.837 175.008 176.870 -0.041 0.000 1.178 119 L CA -1.422 53.380 54.840 -0.063 0.000 0.907 119 L CB -0.138 41.881 42.059 -0.066 0.000 1.164 119 L HN -0.097 nan 8.230 nan 0.000 0.482 120 P HA 0.037 nan 4.420 nan 0.000 0.262 120 P C -0.665 176.640 177.300 0.009 0.000 1.182 120 P CA 0.282 63.387 63.100 0.008 0.000 0.761 120 P CB 0.549 32.261 31.700 0.020 0.000 0.795 121 E N 1.440 121.656 120.200 0.027 0.000 2.304 121 E HA 0.234 4.591 4.350 0.012 0.000 0.277 121 E C -0.889 175.751 176.600 0.065 0.000 0.898 121 E CA -0.556 55.868 56.400 0.039 0.000 0.764 121 E CB 1.191 30.923 29.700 0.053 0.000 1.216 121 E HN 0.218 nan 8.360 nan 0.000 0.419 122 T N 2.389 116.974 114.554 0.052 0.000 2.946 122 T HA -0.062 4.295 4.350 0.012 0.000 0.311 122 T C 0.161 174.926 174.700 0.109 0.000 1.063 122 T CA 0.033 62.170 62.100 0.061 0.000 1.139 122 T CB 0.226 69.115 68.868 0.035 0.000 0.994 122 T HN 0.536 nan 8.240 nan 0.000 0.547 123 c N 5.036 123.703 118.600 0.112 0.000 2.632 123 c HA 0.437 5.014 4.570 0.012 0.000 0.415 123 c C 0.352 174.528 174.090 0.143 0.000 1.332 123 c CA -0.499 55.924 56.329 0.155 0.000 1.874 123 c CB -0.976 41.594 42.510 0.101 0.000 2.596 123 c HN 0.896 nan 8.230 nan 0.000 0.590 124 N N 4.836 123.664 118.700 0.214 0.000 2.827 124 N HA 0.195 4.942 4.740 0.012 0.000 0.240 124 N C 0.091 175.707 175.510 0.176 0.000 1.352 124 N CA -0.383 52.743 53.050 0.125 0.000 0.760 124 N CB 0.437 38.939 38.487 0.025 0.000 1.426 124 N HN 0.762 nan 8.380 nan 0.000 0.561 125 L N 1.727 123.042 121.223 0.153 0.000 2.291 125 L HA 0.062 4.408 4.340 0.012 0.000 0.214 125 L C 1.900 178.825 176.870 0.093 0.000 1.120 125 L CA 0.685 55.615 54.840 0.151 0.000 0.799 125 L CB -0.010 42.102 42.059 0.088 0.000 0.925 125 L HN 0.329 nan 8.230 nan 0.000 0.446 126 K N 0.746 121.178 120.400 0.054 0.000 2.362 126 K HA -0.177 4.150 4.320 0.012 0.000 0.202 126 K C 1.770 178.379 176.600 0.014 0.000 1.045 126 K CA 1.070 57.373 56.287 0.026 0.000 0.936 126 K CB -0.125 32.383 32.500 0.013 0.000 0.747 126 K HN 0.498 nan 8.250 nan 0.000 0.467 127 R N -0.293 120.211 120.500 0.006 0.000 2.310 127 R HA 0.120 4.467 4.340 0.012 0.000 0.202 127 R C 0.206 176.527 176.300 0.035 0.000 0.933 127 R CA 0.072 56.156 56.100 -0.026 0.000 1.054 127 R CB -0.275 29.937 30.300 -0.147 0.000 0.985 127 R HN -0.024 nan 8.270 nan 0.000 0.489 128 c N 1.970 120.622 118.600 0.087 0.000 2.285 128 c HA 0.324 4.901 4.570 0.012 0.000 0.335 128 c C 1.157 175.279 174.090 0.053 0.000 1.267 128 c CA -0.904 55.489 56.329 0.106 0.000 1.762 128 c CB 0.488 43.077 42.510 0.131 0.000 2.365 128 c HN 0.499 nan 8.230 nan 0.000 0.527 129 N N 1.459 120.190 118.700 0.052 0.000 2.288 129 N HA -0.010 4.737 4.740 0.012 0.000 0.199 129 N C 0.494 175.992 175.510 -0.019 0.000 1.043 129 N CA 0.297 53.361 53.050 0.023 0.000 0.947 129 N CB -0.041 38.467 38.487 0.035 0.000 1.140 129 N HN 0.724 nan 8.380 nan 0.000 0.490 130 E N 1.141 121.320 120.200 -0.035 0.000 2.366 130 E HA 0.122 4.479 4.350 0.012 0.000 0.266 130 E C -0.517 175.849 176.600 -0.390 0.000 1.051 130 E CA -0.225 56.044 56.400 -0.219 0.000 0.884 130 E CB 0.664 30.221 29.700 -0.239 0.000 1.006 130 E HN 0.109 nan 8.360 nan 0.000 0.417 131 R N 2.602 122.785 120.500 -0.528 0.000 2.740 131 R HA 0.377 4.724 4.340 0.012 0.000 0.282 131 R C -1.329 174.602 176.300 -0.615 0.000 0.969 131 R CA -0.796 55.044 56.100 -0.433 0.000 0.918 131 R CB 1.085 31.267 30.300 -0.196 0.000 1.175 131 R HN 0.500 nan 8.270 nan 0.000 0.464 132 Y N -0.401 119.802 120.300 -0.162 0.000 2.327 132 Y HA 0.281 4.838 4.550 0.011 0.000 0.325 132 Y C 0.404 176.137 175.900 -0.278 0.000 0.999 132 Y CA -0.463 57.483 58.100 -0.257 0.000 1.195 132 Y CB 2.298 40.364 38.460 -0.657 0.000 1.132 132 Y HN 0.355 nan 8.280 nan 0.000 0.455 133 T N 5.127 119.719 114.554 0.063 0.000 2.928 133 T HA 0.713 5.070 4.350 0.012 0.000 0.284 133 T C -0.275 174.479 174.700 0.091 0.000 1.008 133 T CA -0.528 61.585 62.100 0.023 0.000 1.057 133 T CB 0.461 69.333 68.868 0.008 0.000 1.018 133 T HN 0.583 nan 8.240 nan 0.000 0.493 134 I N 0.163 120.747 120.570 0.023 0.000 2.693 134 I HA 0.726 4.903 4.170 0.012 0.000 0.303 134 I C 0.682 176.775 176.117 -0.039 0.000 1.025 134 I CA -0.989 60.320 61.300 0.016 0.000 1.086 134 I CB 2.027 40.046 38.000 0.032 0.000 1.268 134 I HN 0.372 nan 8.210 nan 0.000 0.440 135 K N 2.557 122.930 120.400 -0.045 0.000 2.166 135 K HA 0.230 4.556 4.320 0.012 0.000 0.201 135 K C 0.386 176.944 176.600 -0.070 0.000 1.052 135 K CA 1.360 57.611 56.287 -0.060 0.000 0.969 135 K CB 0.148 32.625 32.500 -0.038 0.000 0.761 135 K HN 0.977 nan 8.250 nan 0.000 0.459 136 S N -2.261 113.410 115.700 -0.048 0.000 2.683 136 S HA 0.474 4.951 4.470 0.012 0.000 0.269 136 S C -1.610 172.973 174.600 -0.029 0.000 1.165 136 S CA -0.778 57.393 58.200 -0.049 0.000 0.840 136 S CB 0.408 63.560 63.200 -0.079 0.000 1.169 136 S HN 0.208 nan 8.310 nan 0.000 0.490 137 Y N -1.626 118.601 120.300 -0.122 0.000 2.597 137 Y HA 0.896 5.453 4.550 0.011 0.000 0.340 137 Y C -1.217 174.681 175.900 -0.003 0.000 1.097 137 Y CA -1.320 56.648 58.100 -0.219 0.000 1.037 137 Y CB 1.236 39.385 38.460 -0.519 0.000 1.305 137 Y HN 0.856 nan 8.280 nan 0.000 0.463 138 V N 1.704 121.735 119.914 0.195 0.000 2.686 138 V HA 0.573 4.700 4.120 0.012 0.000 0.306 138 V C -0.690 175.568 176.094 0.273 0.000 1.065 138 V CA -0.489 61.928 62.300 0.196 0.000 0.894 138 V CB 1.929 33.819 31.823 0.111 0.000 1.004 138 V HN 1.056 nan 8.190 nan 0.000 0.424 139 S N 5.989 121.809 115.700 0.200 0.000 2.548 139 S HA 0.550 5.027 4.470 0.012 0.000 0.277 139 S C -0.404 174.115 174.600 -0.137 0.000 1.315 139 S CA -0.238 57.840 58.200 -0.203 0.000 1.050 139 S CB 0.183 63.320 63.200 -0.106 0.000 0.918 139 S HN 0.549 nan 8.310 nan 0.000 0.497 140 I N 7.258 127.673 120.570 -0.259 0.000 2.312 140 I HA 0.349 4.526 4.170 0.012 0.000 0.290 140 I C -2.060 173.968 176.117 -0.149 0.000 1.008 140 I CA -2.244 58.927 61.300 -0.215 0.000 1.226 140 I CB 1.653 39.574 38.000 -0.132 0.000 1.371 140 I HN 0.499 nan 8.210 nan 0.000 0.468 141 P HA 0.058 nan 4.420 nan 0.000 0.269 141 P C 0.136 177.354 177.300 -0.136 0.000 1.215 141 P CA -0.166 62.813 63.100 -0.201 0.000 0.780 141 P CB 0.689 32.222 31.700 -0.279 0.000 0.898 142 D N 0.985 121.267 120.400 -0.197 0.000 2.190 142 D HA -0.165 4.482 4.640 0.012 0.000 0.200 142 D C 0.835 176.795 176.300 -0.566 0.000 0.992 142 D CA 1.481 55.226 54.000 -0.426 0.000 0.854 142 D CB -0.282 40.344 40.800 -0.290 0.000 0.936 142 D HN 0.549 nan 8.370 nan 0.000 0.462 143 D N -0.615 119.568 120.400 -0.362 0.000 2.395 143 D HA -0.015 4.632 4.640 0.012 0.000 0.226 143 D C 0.597 176.878 176.300 -0.033 0.000 1.146 143 D CA 0.041 53.870 54.000 -0.285 0.000 0.830 143 D CB 0.160 40.688 40.800 -0.452 0.000 0.958 143 D HN -0.048 nan 8.370 nan 0.000 0.501 144 K N -0.077 120.291 120.400 -0.054 0.000 2.564 144 K HA 0.144 4.471 4.320 0.012 0.000 0.201 144 K C 0.546 177.294 176.600 0.247 0.000 1.086 144 K CA -0.482 55.845 56.287 0.067 0.000 1.062 144 K CB -0.031 32.393 32.500 -0.127 0.000 0.849 144 K HN -0.006 nan 8.250 nan 0.000 0.529 145 F N 2.062 122.031 119.950 0.031 0.000 2.171 145 F HA -0.045 4.489 4.527 0.011 0.000 0.300 145 F C 1.915 177.776 175.800 0.102 0.000 1.090 145 F CA 1.010 59.030 58.000 0.033 0.000 1.293 145 F CB -0.220 38.769 39.000 -0.019 0.000 1.013 145 F HN 0.002 nan 8.300 nan 0.000 0.486 146 K N -0.071 120.475 120.400 0.244 0.000 2.103 146 K HA -0.171 4.156 4.320 0.012 0.000 0.204 146 K C 2.032 178.710 176.600 0.131 0.000 1.052 146 K CA 1.228 57.529 56.287 0.025 0.000 0.945 146 K CB -0.247 31.961 32.500 -0.487 0.000 0.722 146 K HN 0.272 nan 8.250 nan 0.000 0.443 147 E N 1.055 121.358 120.200 0.170 0.000 2.047 147 E HA -0.183 4.173 4.350 0.012 0.000 0.191 147 E C 1.995 178.797 176.600 0.337 0.000 0.987 147 E CA 1.021 57.585 56.400 0.272 0.000 0.799 147 E CB -0.035 29.868 29.700 0.337 0.000 0.752 147 E HN 0.273 nan 8.360 nan 0.000 0.449 148 A N 1.155 124.181 122.820 0.343 0.000 1.908 148 A HA -0.176 4.151 4.320 0.012 0.000 0.218 148 A C 2.224 179.958 177.584 0.250 0.000 1.181 148 A CA 1.236 53.469 52.037 0.328 0.000 0.627 148 A CB -0.724 18.437 19.000 0.269 0.000 0.818 148 A HN 0.325 nan 8.150 nan 0.000 0.445 149 L N -1.219 120.166 121.223 0.270 0.000 2.017 149 L HA -0.184 4.163 4.340 0.012 0.000 0.208 149 L C 2.906 180.012 176.870 0.393 0.000 1.073 149 L CA 1.623 56.694 54.840 0.385 0.000 0.745 149 L CB -0.381 41.978 42.059 0.500 0.000 0.894 149 L HN 0.342 nan 8.230 nan 0.000 0.432 150 R N -0.842 119.663 120.500 0.009 0.000 2.092 150 R HA -0.142 4.205 4.340 0.012 0.000 0.231 150 R C 2.080 178.172 176.300 -0.347 0.000 1.119 150 R CA 1.735 57.493 56.100 -0.569 0.000 0.970 150 R CB -0.177 29.532 30.300 -0.984 0.000 0.864 150 R HN 0.410 nan 8.270 nan 0.000 0.440 151 Y N -1.005 119.359 120.300 0.107 0.000 2.522 151 Y HA 0.119 4.676 4.550 0.011 0.000 0.277 151 Y C 2.127 178.071 175.900 0.074 0.000 1.104 151 Y CA 0.159 58.319 58.100 0.100 0.000 1.260 151 Y CB 0.334 38.836 38.460 0.071 0.000 1.151 151 Y HN -0.105 nan 8.280 nan 0.000 0.539 152 L N -1.424 119.895 121.223 0.160 0.000 2.362 152 L HA 0.448 4.795 4.340 0.012 0.000 0.204 152 L C 0.930 177.754 176.870 -0.077 0.000 1.060 152 L CA 0.684 55.472 54.840 -0.086 0.000 0.827 152 L CB 0.000 41.999 42.059 -0.100 0.000 1.027 152 L HN 0.318 nan 8.230 nan 0.000 0.474 153 G N -0.711 108.115 108.800 0.043 0.000 2.331 153 G HA2 -0.045 3.922 3.960 0.012 0.000 0.402 153 G HA3 -0.045 3.922 3.960 0.012 0.000 0.402 153 G C -3.019 171.813 174.900 -0.112 0.000 1.275 153 G CA -1.171 43.812 45.100 -0.195 0.000 1.003 153 G HN -0.201 nan 8.290 nan 0.000 0.500 154 P HA 0.366 nan 4.420 nan 0.000 0.265 154 P C -0.145 177.138 177.300 -0.028 0.000 1.187 154 P CA 0.251 63.307 63.100 -0.073 0.000 0.766 154 P CB 0.329 31.969 31.700 -0.101 0.000 0.820 155 I N 0.991 121.554 120.570 -0.012 0.000 2.378 155 I HA 0.207 4.383 4.170 0.012 0.000 0.291 155 I C 0.574 176.686 176.117 -0.009 0.000 0.992 155 I CA -0.767 60.508 61.300 -0.041 0.000 1.154 155 I CB 1.723 39.609 38.000 -0.190 0.000 1.315 155 I HN 0.216 nan 8.210 nan 0.000 0.448 156 S N 7.947 123.702 115.700 0.092 0.000 2.488 156 S HA 0.520 4.997 4.470 0.012 0.000 0.278 156 S C -0.380 174.268 174.600 0.080 0.000 1.259 156 S CA -0.393 57.876 58.200 0.114 0.000 1.061 156 S CB -0.126 63.224 63.200 0.250 0.000 0.910 156 S HN 0.521 nan 8.310 nan 0.000 0.491 157 I N 1.939 122.515 120.570 0.010 0.000 2.769 157 I HA 0.666 4.843 4.170 0.012 0.000 0.298 157 I C -0.160 175.961 176.117 0.006 0.000 1.128 157 I CA -0.978 60.315 61.300 -0.012 0.000 1.031 157 I CB 2.193 40.128 38.000 -0.108 0.000 1.235 157 I HN 0.568 nan 8.210 nan 0.000 0.423 158 S N 5.526 121.252 115.700 0.043 0.000 2.632 158 S HA 0.773 5.250 4.470 0.012 0.000 0.267 158 S C -0.396 174.233 174.600 0.049 0.000 1.276 158 S CA -0.572 57.653 58.200 0.041 0.000 0.998 158 S CB 1.879 65.124 63.200 0.075 0.000 0.953 158 S HN 0.816 nan 8.310 nan 0.000 0.547 159 I N -0.373 120.228 120.570 0.051 0.000 2.841 159 I HA 0.555 4.732 4.170 0.012 0.000 0.298 159 I C -1.236 174.901 176.117 0.034 0.000 1.304 159 I CA -1.112 60.231 61.300 0.070 0.000 1.019 159 I CB 1.838 39.897 38.000 0.099 0.000 1.282 159 I HN 0.900 nan 8.210 nan 0.000 0.432 160 A N 6.382 129.220 122.820 0.030 0.000 2.650 160 A HA 0.758 5.085 4.320 0.012 0.000 0.320 160 A C 0.176 177.663 177.584 -0.161 0.000 1.466 160 A CA -0.062 51.962 52.037 -0.021 0.000 1.099 160 A CB -0.245 18.774 19.000 0.033 0.000 1.136 160 A HN 0.831 nan 8.150 nan 0.000 0.532 161 A N 2.355 124.954 122.820 -0.368 0.000 2.332 161 A HA 0.730 5.057 4.320 0.012 0.000 0.258 161 A C 0.771 178.025 177.584 -0.549 0.000 1.087 161 A CA 0.325 51.777 52.037 -0.975 0.000 0.802 161 A CB 0.257 18.698 19.000 -0.931 0.000 1.042 161 A HN 1.688 nan 8.150 nan 0.000 0.489 162 S N -0.494 114.881 115.700 -0.541 0.000 2.697 162 S HA 0.475 4.952 4.470 0.012 0.000 0.289 162 S C -0.176 174.415 174.600 -0.015 0.000 1.149 162 S CA -0.529 57.606 58.200 -0.108 0.000 0.850 162 S CB 1.191 64.449 63.200 0.097 0.000 1.151 162 S HN 0.498 nan 8.310 nan 0.000 0.491 163 D N 0.781 121.186 120.400 0.008 0.000 2.263 163 D HA -0.049 4.598 4.640 0.012 0.000 0.208 163 D C 0.836 177.081 176.300 -0.092 0.000 0.971 163 D CA 1.012 54.986 54.000 -0.044 0.000 0.867 163 D CB -0.323 40.449 40.800 -0.046 0.000 0.929 163 D HN 0.529 nan 8.370 nan 0.000 0.492 164 D N -0.254 120.210 120.400 0.108 0.000 2.218 164 D HA -0.131 4.516 4.640 0.012 0.000 0.204 164 D C 1.712 178.254 176.300 0.404 0.000 0.976 164 D CA 0.305 54.413 54.000 0.181 0.000 0.853 164 D CB -0.280 40.791 40.800 0.452 0.000 0.939 164 D HN 0.189 nan 8.370 nan 0.000 0.481 165 F N 1.455 121.550 119.950 0.242 0.000 2.192 165 F HA -0.153 4.383 4.527 0.014 0.000 0.301 165 F C 2.428 178.554 175.800 0.544 0.000 1.079 165 F CA 0.545 58.801 58.000 0.428 0.000 1.303 165 F CB -0.990 38.246 39.000 0.393 0.000 1.024 165 F HN -0.070 nan 8.300 nan 0.000 0.494 166 A N -0.233 122.755 122.820 0.280 0.000 1.948 166 A HA -0.225 4.102 4.320 0.012 0.000 0.220 166 A C 1.848 179.595 177.584 0.271 0.000 1.177 166 A CA 1.822 53.937 52.037 0.130 0.000 0.636 166 A CB -1.237 17.626 19.000 -0.229 0.000 0.815 166 A HN 0.307 nan 8.150 nan 0.000 0.449 167 F N -2.415 117.751 119.950 0.361 0.000 2.789 167 F HA 0.189 4.723 4.527 0.011 0.000 0.300 167 F C 0.834 176.728 175.800 0.157 0.000 1.132 167 F CA -0.989 57.142 58.000 0.218 0.000 1.404 167 F CB -1.094 38.011 39.000 0.174 0.000 1.114 167 F HN 0.306 nan 8.300 nan 0.000 0.584 168 Y N 2.454 122.868 120.300 0.189 0.000 2.402 168 Y HA 0.354 4.911 4.550 0.012 0.000 0.333 168 Y C 0.821 176.450 175.900 -0.451 0.000 1.076 168 Y CA -0.196 57.833 58.100 -0.118 0.000 1.299 168 Y CB 0.355 38.663 38.460 -0.253 0.000 1.197 168 Y HN -0.118 nan 8.280 nan 0.000 0.517 169 R N 4.714 124.595 120.500 -1.032 0.000 2.599 169 R HA 0.334 4.681 4.340 0.012 0.000 0.451 169 R C -0.274 175.507 176.300 -0.865 0.000 0.988 169 R CA 0.181 55.793 56.100 -0.813 0.000 1.085 169 R CB 0.500 30.578 30.300 -0.369 0.000 1.452 169 R HN 0.991 nan 8.270 nan 0.000 0.596 170 G N -0.800 107.115 108.800 -1.475 0.000 2.353 170 G HA2 0.270 4.237 3.960 0.012 0.000 0.615 170 G HA3 0.270 4.237 3.960 0.012 0.000 0.615 170 G C 0.050 174.636 174.900 -0.522 0.000 1.280 170 G CA -0.104 44.513 45.100 -0.805 0.000 1.000 170 G HN 0.568 nan 8.290 nan 0.000 0.516 171 G N -1.459 107.110 108.800 -0.384 0.000 2.553 171 G HA2 0.257 4.224 3.960 0.012 0.000 0.242 171 G HA3 0.257 4.224 3.960 0.012 0.000 0.242 171 G C -0.210 174.402 174.900 -0.480 0.000 1.277 171 G CA 0.285 45.109 45.100 -0.461 0.000 0.910 171 G HN 1.715 nan 8.290 nan 0.000 0.576 172 F N -0.010 119.979 119.950 0.065 0.000 2.426 172 F HA 0.528 5.062 4.527 0.011 0.000 0.348 172 F C 0.408 176.325 175.800 0.195 0.000 1.124 172 F CA -0.678 57.398 58.000 0.126 0.000 1.008 172 F CB 1.554 40.577 39.000 0.038 0.000 1.139 172 F HN 0.605 nan 8.300 nan 0.000 0.452 173 Y N 4.761 125.187 120.300 0.209 0.000 2.721 173 Y HA 0.010 4.566 4.550 0.010 0.000 0.329 173 Y C 0.729 176.707 175.900 0.131 0.000 1.211 173 Y CA 0.121 58.248 58.100 0.045 0.000 1.512 173 Y CB 0.500 38.772 38.460 -0.313 0.000 1.249 173 Y HN 0.666 nan 8.280 nan 0.000 0.549 174 D N 4.008 124.170 120.400 -0.397 0.000 2.819 174 D HA 0.200 4.847 4.640 0.012 0.000 0.326 174 D C 0.335 176.370 176.300 -0.442 0.000 1.408 174 D CA -0.184 53.638 54.000 -0.296 0.000 0.811 174 D CB -0.297 40.461 40.800 -0.071 0.000 1.148 174 D HN 0.667 nan 8.370 nan 0.000 0.457 175 G N -0.098 108.060 108.800 -1.069 0.000 2.543 175 G HA2 0.330 4.297 3.960 0.012 0.000 0.290 175 G HA3 0.330 4.297 3.960 0.012 0.000 0.290 175 G C -0.183 174.676 174.900 -0.068 0.000 1.310 175 G CA -0.529 44.283 45.100 -0.481 0.000 1.025 175 G HN 0.177 nan 8.290 nan 0.000 0.502 176 E N -2.014 118.305 120.200 0.199 0.000 2.369 176 E HA 0.364 4.721 4.350 0.012 0.000 0.255 176 E C -0.376 176.459 176.600 0.392 0.000 1.172 176 E CA -0.470 56.075 56.400 0.242 0.000 0.932 176 E CB 0.792 30.610 29.700 0.196 0.000 1.040 176 E HN 0.402 nan 8.360 nan 0.000 0.454 177 c N 0.986 119.757 118.600 0.284 0.000 2.401 177 c HA 0.607 5.184 4.570 0.012 0.000 0.356 177 c C 0.745 174.916 174.090 0.135 0.000 1.192 177 c CA -0.732 55.751 56.329 0.257 0.000 2.028 177 c CB 0.872 43.519 42.510 0.228 0.000 2.344 177 c HN 0.831 nan 8.230 nan 0.000 0.525 178 G N 0.540 109.373 108.800 0.054 0.000 2.554 178 G HA2 0.408 4.374 3.960 0.012 0.000 0.238 178 G HA3 0.408 4.374 3.960 0.012 0.000 0.238 178 G C 0.900 175.824 174.900 0.039 0.000 1.259 178 G CA 0.427 45.532 45.100 0.008 0.000 0.843 178 G HN 1.144 nan 8.290 nan 0.000 0.582 179 A N 1.496 124.334 122.820 0.031 0.000 1.858 179 A HA 0.402 4.729 4.320 0.012 0.000 0.216 179 A C 1.628 179.234 177.584 0.036 0.000 1.190 179 A CA 2.178 54.237 52.037 0.036 0.000 0.617 179 A CB -0.470 18.548 19.000 0.029 0.000 0.827 179 A HN 1.820 nan 8.150 nan 0.000 0.443 180 A N -1.575 121.261 122.820 0.027 0.000 2.469 180 A HA 0.675 5.002 4.320 0.012 0.000 0.299 180 A C -3.053 174.546 177.584 0.026 0.000 1.098 180 A CA -1.919 50.137 52.037 0.031 0.000 0.737 180 A CB 0.574 19.593 19.000 0.030 0.000 1.312 180 A HN 0.067 nan 8.150 nan 0.000 0.414 181 P HA 0.161 nan 4.420 nan 0.000 0.267 181 P C -0.320 176.997 177.300 0.028 0.000 1.209 181 P CA 0.469 63.592 63.100 0.040 0.000 0.763 181 P CB 0.420 32.155 31.700 0.060 0.000 0.816 182 N N 0.248 118.963 118.700 0.025 0.000 1.938 182 N HA 0.047 4.794 4.740 0.012 0.000 0.225 182 N C -0.618 174.946 175.510 0.090 0.000 1.400 182 N CA 0.065 53.132 53.050 0.029 0.000 0.772 182 N CB -0.044 38.447 38.487 0.007 0.000 1.124 182 N HN 0.386 nan 8.380 nan 0.000 0.513 183 H N 0.263 119.304 119.070 -0.047 0.000 2.980 183 H HA 0.821 5.383 4.556 0.011 0.000 0.367 183 H C -1.692 173.613 175.328 -0.039 0.000 1.206 183 H CA -0.408 55.614 56.048 -0.044 0.000 1.126 183 H CB 2.063 31.771 29.762 -0.090 0.000 1.838 183 H HN 0.262 nan 8.280 nan 0.000 0.552 184 A N 2.886 125.361 122.820 -0.574 0.000 2.330 184 A HA 0.688 5.015 4.320 0.012 0.000 0.313 184 A C -0.881 176.449 177.584 -0.423 0.000 1.124 184 A CA 0.041 51.878 52.037 -0.334 0.000 0.774 184 A CB 0.353 19.236 19.000 -0.193 0.000 1.198 184 A HN 0.799 nan 8.150 nan 0.000 0.465 185 V N -0.034 119.756 119.914 -0.206 0.000 3.105 185 V HA 0.777 4.904 4.120 0.012 0.000 0.311 185 V C -0.630 175.419 176.094 -0.076 0.000 1.287 185 V CA -1.043 61.163 62.300 -0.158 0.000 1.066 185 V CB 1.568 33.330 31.823 -0.103 0.000 1.105 185 V HN 0.686 nan 8.190 nan 0.000 0.462 186 I N 1.443 121.989 120.570 -0.040 0.000 2.406 186 I HA 0.427 4.604 4.170 0.012 0.000 0.290 186 I C -1.066 175.076 176.117 0.042 0.000 0.999 186 I CA -0.711 60.591 61.300 0.003 0.000 1.124 186 I CB 1.781 39.794 38.000 0.021 0.000 1.289 186 I HN 0.464 nan 8.210 nan 0.000 0.441 187 L N 8.039 129.271 121.223 0.015 0.000 2.315 187 L HA 0.227 4.574 4.340 0.012 0.000 0.283 187 L C 0.685 177.645 176.870 0.149 0.000 1.089 187 L CA 0.343 55.208 54.840 0.043 0.000 0.833 187 L CB 1.293 43.278 42.059 -0.123 0.000 1.170 187 L HN 0.562 nan 8.230 nan 0.000 0.442 188 V N 2.059 122.126 119.914 0.254 0.000 3.605 188 V HA 0.834 4.961 4.120 0.012 0.000 0.284 188 V C 0.595 176.949 176.094 0.433 0.000 1.386 188 V CA 0.552 63.064 62.300 0.353 0.000 1.053 188 V CB -0.239 31.792 31.823 0.345 0.000 0.857 188 V HN 0.879 nan 8.190 nan 0.000 0.436 189 G N 0.020 109.040 108.800 0.366 0.000 2.320 189 G HA2 0.519 4.486 3.960 0.012 0.000 0.296 189 G HA3 0.519 4.486 3.960 0.012 0.000 0.296 189 G C -1.746 173.365 174.900 0.352 0.000 1.306 189 G CA -0.169 45.078 45.100 0.246 0.000 0.836 189 G HN 0.860 nan 8.290 nan 0.000 0.517 190 Y N -1.978 118.397 120.300 0.125 0.000 2.588 190 Y HA 0.904 5.461 4.550 0.012 0.000 0.343 190 Y C 0.245 175.965 175.900 -0.300 0.000 1.065 190 Y CA -0.897 57.171 58.100 -0.053 0.000 1.038 190 Y CB 1.544 39.988 38.460 -0.028 0.000 1.297 190 Y HN 1.347 nan 8.280 nan 0.000 0.467 191 G N 1.291 109.737 108.800 -0.591 0.000 2.682 191 G HA2 0.602 4.569 3.960 0.012 0.000 0.290 191 G HA3 0.602 4.569 3.960 0.012 0.000 0.290 191 G C -2.162 172.439 174.900 -0.499 0.000 1.425 191 G CA -1.176 43.519 45.100 -0.675 0.000 0.807 191 G HN 0.792 nan 8.290 nan 0.000 0.482 192 M N 0.646 120.195 119.600 -0.085 0.000 2.378 192 M HA 0.516 5.003 4.480 0.012 0.000 0.289 192 M C -1.695 174.713 176.300 0.181 0.000 1.136 192 M CA -0.816 54.478 55.300 -0.009 0.000 0.917 192 M CB 2.218 34.709 32.600 -0.181 0.000 1.669 192 M HN 0.319 nan 8.290 nan 0.000 0.461 193 K N 3.054 123.586 120.400 0.219 0.000 2.292 193 K HA 0.366 4.693 4.320 0.012 0.000 0.257 193 K C -1.314 175.320 176.600 0.057 0.000 0.940 193 K CA -0.577 55.812 56.287 0.169 0.000 0.811 193 K CB 1.816 34.451 32.500 0.226 0.000 1.120 193 K HN 0.664 nan 8.250 nan 0.000 0.428 194 D N 3.556 123.977 120.400 0.035 0.000 2.359 194 D HA 0.119 4.766 4.640 0.012 0.000 0.250 194 D C -0.139 176.184 176.300 0.038 0.000 1.264 194 D CA -0.094 53.917 54.000 0.018 0.000 0.911 194 D CB 0.617 41.432 40.800 0.025 0.000 1.056 194 D HN 0.177 nan 8.370 nan 0.000 0.499 195 I N 3.619 124.203 120.570 0.022 0.000 2.331 195 I HA 0.092 4.268 4.170 0.012 0.000 0.292 195 I C 0.331 176.478 176.117 0.049 0.000 0.998 195 I CA -1.059 60.255 61.300 0.023 0.000 1.267 195 I CB -0.085 37.887 38.000 -0.048 0.000 1.386 195 I HN 0.253 nan 8.210 nan 0.000 0.476 196 Y N 6.738 127.025 120.300 -0.022 0.000 2.597 196 Y HA 0.065 4.622 4.550 0.012 0.000 0.336 196 Y C 0.600 176.487 175.900 -0.022 0.000 1.216 196 Y CA 0.501 58.590 58.100 -0.018 0.000 1.463 196 Y CB 0.392 38.843 38.460 -0.015 0.000 1.303 196 Y HN 0.605 nan 8.280 nan 0.000 0.576 197 N N 5.293 123.556 118.700 -0.729 0.000 2.511 197 N HA 0.103 4.850 4.740 0.012 0.000 0.249 197 N C 0.165 175.303 175.510 -0.620 0.000 0.971 197 N CA -0.164 52.598 53.050 -0.480 0.000 0.938 197 N CB 0.763 39.069 38.487 -0.302 0.000 1.131 197 N HN 0.883 nan 8.380 nan 0.000 0.505 198 E N 1.591 121.635 120.200 -0.260 0.000 2.160 198 E HA -0.183 4.174 4.350 0.012 0.000 0.195 198 E C 0.311 176.868 176.600 -0.071 0.000 0.991 198 E CA 1.256 57.629 56.400 -0.045 0.000 0.810 198 E CB 0.366 30.103 29.700 0.063 0.000 0.742 198 E HN 0.634 nan 8.360 nan 0.000 0.466 199 D N 0.105 120.446 120.400 -0.098 0.000 2.085 199 D HA -0.125 4.522 4.640 0.012 0.000 0.199 199 D C 2.303 178.554 176.300 -0.081 0.000 0.981 199 D CA 2.084 56.045 54.000 -0.066 0.000 0.834 199 D CB -0.519 40.247 40.800 -0.057 0.000 0.992 199 D HN 0.275 nan 8.370 nan 0.000 0.457 200 T N -2.078 112.400 114.554 -0.126 0.000 2.951 200 T HA 0.140 4.497 4.350 0.012 0.000 0.268 200 T C 1.779 176.400 174.700 -0.131 0.000 1.073 200 T CA 1.395 63.427 62.100 -0.112 0.000 1.134 200 T CB -0.139 68.661 68.868 -0.113 0.000 0.884 200 T HN 0.305 nan 8.240 nan 0.000 0.479 201 G N 1.532 110.186 108.800 -0.243 0.000 2.168 201 G HA2 -0.273 3.694 3.960 0.012 0.000 0.257 201 G HA3 -0.273 3.694 3.960 0.012 0.000 0.257 201 G C 0.092 174.897 174.900 -0.158 0.000 0.997 201 G CA 0.263 45.247 45.100 -0.194 0.000 0.708 201 G HN 0.737 nan 8.290 nan 0.000 0.520 202 R N -0.750 119.593 120.500 -0.261 0.000 2.711 202 R HA 0.603 4.950 4.340 0.012 0.000 0.284 202 R C 0.596 176.792 176.300 -0.174 0.000 0.968 202 R CA -1.147 54.880 56.100 -0.122 0.000 0.924 202 R CB 0.754 31.010 30.300 -0.073 0.000 1.162 202 R HN 0.139 nan 8.270 nan 0.000 0.465 203 M N 2.792 122.390 119.600 -0.005 0.000 2.239 203 M HA 0.076 4.563 4.480 0.012 0.000 0.348 203 M C 0.329 176.619 176.300 -0.016 0.000 1.239 203 M CA 0.810 56.125 55.300 0.025 0.000 1.114 203 M CB 0.343 32.993 32.600 0.083 0.000 1.641 203 M HN 0.640 nan 8.290 nan 0.000 0.453 204 E N 1.672 121.859 120.200 -0.022 0.000 2.393 204 E HA 0.572 4.929 4.350 0.012 0.000 0.273 204 E C -1.452 175.136 176.600 -0.020 0.000 0.918 204 E CA -1.104 55.286 56.400 -0.017 0.000 0.773 204 E CB 2.152 31.840 29.700 -0.020 0.000 1.275 204 E HN 0.475 nan 8.360 nan 0.000 0.451 205 K N 1.069 121.441 120.400 -0.047 0.000 2.156 205 K HA 0.389 4.716 4.320 0.012 0.000 0.271 205 K C -1.395 175.094 176.600 -0.186 0.000 0.995 205 K CA -0.635 55.550 56.287 -0.170 0.000 0.890 205 K CB 1.113 33.441 32.500 -0.287 0.000 1.073 205 K HN 0.394 nan 8.250 nan 0.000 0.454 206 F N 3.710 123.420 119.950 -0.399 0.000 2.445 206 F HA 0.329 4.862 4.527 0.011 0.000 0.348 206 F C -1.291 174.309 175.800 -0.333 0.000 1.125 206 F CA -0.726 57.087 58.000 -0.312 0.000 0.983 206 F CB 0.635 39.457 39.000 -0.296 0.000 1.198 206 F HN 0.422 nan 8.300 nan 0.000 0.436 207 Y N 5.627 125.615 120.300 -0.519 0.000 2.376 207 Y HA 0.538 5.095 4.550 0.011 0.000 0.325 207 Y C -0.662 174.977 175.900 -0.435 0.000 1.199 207 Y CA -0.604 57.272 58.100 -0.373 0.000 1.206 207 Y CB 1.171 39.420 38.460 -0.351 0.000 1.229 207 Y HN 0.571 nan 8.280 nan 0.000 0.480 208 Y N -1.586 118.617 120.300 -0.162 0.000 2.592 208 Y HA 0.592 5.149 4.550 0.011 0.000 0.334 208 Y C -2.022 173.902 175.900 0.040 0.000 1.136 208 Y CA -2.297 55.747 58.100 -0.093 0.000 1.042 208 Y CB 0.818 39.341 38.460 0.105 0.000 1.325 208 Y HN 0.536 nan 8.280 nan 0.000 0.457 209 Y N 2.192 122.668 120.300 0.293 0.000 2.335 209 Y HA 0.671 5.228 4.550 0.011 0.000 0.323 209 Y C -0.009 176.113 175.900 0.370 0.000 1.224 209 Y CA -0.961 57.307 58.100 0.280 0.000 1.241 209 Y CB 1.521 40.138 38.460 0.262 0.000 1.235 209 Y HN 0.460 nan 8.280 nan 0.000 0.492 210 I N 4.206 125.080 120.570 0.508 0.000 2.433 210 I HA 0.419 4.596 4.170 0.012 0.000 0.292 210 I C -0.924 175.411 176.117 0.363 0.000 1.001 210 I CA -0.489 61.062 61.300 0.417 0.000 1.119 210 I CB 1.627 39.812 38.000 0.310 0.000 1.289 210 I HN 0.383 nan 8.210 nan 0.000 0.438 211 I N 5.661 126.450 120.570 0.364 0.000 2.533 211 I HA 0.309 4.486 4.170 0.012 0.000 0.290 211 I C -0.359 175.951 176.117 0.323 0.000 1.056 211 I CA -0.705 60.767 61.300 0.286 0.000 1.057 211 I CB 2.286 40.402 38.000 0.194 0.000 1.240 211 I HN 0.495 nan 8.210 nan 0.000 0.423 212 K N 5.213 125.730 120.400 0.195 0.000 2.262 212 K HA 0.307 4.634 4.320 0.012 0.000 0.282 212 K C -0.664 175.835 176.600 -0.167 0.000 1.066 212 K CA -0.388 55.836 56.287 -0.105 0.000 0.901 212 K CB 0.726 33.201 32.500 -0.042 0.000 1.089 212 K HN 0.504 nan 8.250 nan 0.000 0.476 213 N N 0.964 119.517 118.700 -0.245 0.000 2.476 213 N HA 0.175 4.922 4.740 0.012 0.000 0.276 213 N C -0.691 174.575 175.510 -0.406 0.000 1.204 213 N CA -0.489 52.317 53.050 -0.407 0.000 0.974 213 N CB 1.513 39.564 38.487 -0.726 0.000 1.204 213 N HN 0.560 nan 8.380 nan 0.000 0.543 214 S N 0.088 115.479 115.700 -0.515 0.000 2.457 214 S HA 0.288 4.765 4.470 0.012 0.000 0.237 214 S C -0.498 173.965 174.600 -0.230 0.000 1.213 214 S CA -0.700 57.267 58.200 -0.388 0.000 1.218 214 S CB -0.531 62.396 63.200 -0.456 0.000 0.922 214 S HN 0.534 nan 8.310 nan 0.000 0.488 215 W N 1.816 122.927 121.300 -0.315 0.000 2.771 215 W HA 0.602 5.268 4.660 0.009 0.000 0.412 215 W C 1.017 177.473 176.519 -0.105 0.000 0.965 215 W CA -0.574 56.601 57.345 -0.283 0.000 2.045 215 W CB -0.436 28.740 29.460 -0.473 0.000 1.176 215 W HN 0.768 nan 8.180 nan 0.000 0.634 216 G N 0.837 109.695 108.800 0.097 0.000 2.730 216 G HA2 -0.212 3.755 3.960 0.012 0.000 0.686 216 G HA3 -0.212 3.755 3.960 0.012 0.000 0.686 216 G C 0.774 175.765 174.900 0.152 0.000 1.343 216 G CA -0.167 44.991 45.100 0.096 0.000 0.826 216 G HN 0.244 nan 8.290 nan 0.000 0.582 217 S N -1.012 114.755 115.700 0.111 0.000 2.489 217 S HA 0.035 4.512 4.470 0.012 0.000 0.228 217 S C 1.284 175.964 174.600 0.133 0.000 0.995 217 S CA 1.630 59.901 58.200 0.118 0.000 0.934 217 S CB 0.208 63.461 63.200 0.088 0.000 0.771 217 S HN 0.558 nan 8.310 nan 0.000 0.522 218 D N 0.210 120.697 120.400 0.144 0.000 2.363 218 D HA 0.135 4.782 4.640 0.012 0.000 0.220 218 D C -0.123 176.297 176.300 0.199 0.000 0.994 218 D CA 0.184 54.262 54.000 0.130 0.000 0.890 218 D CB -0.066 40.800 40.800 0.110 0.000 0.906 218 D HN 0.634 nan 8.370 nan 0.000 0.530 219 W N 1.297 122.654 121.300 0.095 0.000 2.438 219 W HA 0.435 5.101 4.660 0.011 0.000 0.324 219 W C 1.186 177.773 176.519 0.112 0.000 1.119 219 W CA 0.466 57.902 57.345 0.151 0.000 1.221 219 W CB 0.711 30.347 29.460 0.294 0.000 1.253 219 W HN 0.188 nan 8.180 nan 0.000 0.555 220 G N 3.094 111.370 108.800 -0.872 0.000 2.574 220 G HA2 -0.374 3.593 3.960 0.012 0.000 0.282 220 G HA3 -0.374 3.593 3.960 0.012 0.000 0.282 220 G C -0.145 174.502 174.900 -0.423 0.000 1.257 220 G CA 0.323 44.862 45.100 -0.935 0.000 0.956 220 G HN 0.808 nan 8.290 nan 0.000 0.560 221 E N 1.901 122.005 120.200 -0.161 0.000 1.932 221 E HA 0.431 4.788 4.350 0.012 0.000 0.259 221 E C 1.277 177.971 176.600 0.156 0.000 1.099 221 E CA 0.494 56.871 56.400 -0.039 0.000 0.970 221 E CB -0.804 28.906 29.700 0.015 0.000 1.143 221 E HN 2.094 nan 8.360 nan 0.000 0.441 222 G N 2.876 111.739 108.800 0.104 0.000 2.233 222 G HA2 -0.334 3.633 3.960 0.012 0.000 0.270 222 G HA3 -0.334 3.633 3.960 0.012 0.000 0.270 222 G C 0.842 175.888 174.900 0.242 0.000 1.011 222 G CA 0.302 45.511 45.100 0.181 0.000 0.762 222 G HN 1.148 nan 8.290 nan 0.000 0.511 223 G N -2.946 105.984 108.800 0.217 0.000 2.284 223 G HA2 -0.091 3.876 3.960 0.012 0.000 0.201 223 G HA3 -0.091 3.876 3.960 0.012 0.000 0.201 223 G C 0.189 175.119 174.900 0.050 0.000 0.998 223 G CA 0.366 45.530 45.100 0.107 0.000 0.651 223 G HN 1.145 nan 8.290 nan 0.000 0.489 224 Y N -0.203 120.250 120.300 0.256 0.000 2.567 224 Y HA 0.823 5.380 4.550 0.012 0.000 0.333 224 Y C 0.296 176.361 175.900 0.275 0.000 1.106 224 Y CA -1.084 57.169 58.100 0.255 0.000 1.157 224 Y CB 1.804 40.367 38.460 0.171 0.000 1.277 224 Y HN 0.235 nan 8.280 nan 0.000 0.490 225 I N 1.781 122.595 120.570 0.408 0.000 2.533 225 I HA 0.416 4.593 4.170 0.012 0.000 0.290 225 I C -1.579 174.658 176.117 0.201 0.000 1.056 225 I CA -0.696 60.703 61.300 0.166 0.000 1.057 225 I CB 1.220 39.102 38.000 -0.197 0.000 1.240 225 I HN 0.611 nan 8.210 nan 0.000 0.423 226 N N 8.442 127.275 118.700 0.222 0.000 2.419 226 N HA 0.510 5.257 4.740 0.012 0.000 0.277 226 N C -1.335 174.415 175.510 0.401 0.000 1.006 226 N CA -0.282 52.998 53.050 0.384 0.000 0.923 226 N CB 2.108 40.782 38.487 0.311 0.000 1.140 226 N HN 0.480 nan 8.380 nan 0.000 0.488 227 L N 0.956 122.451 121.223 0.454 0.000 2.362 227 L HA 0.349 4.696 4.340 0.012 0.000 0.275 227 L C 0.684 177.779 176.870 0.375 0.000 0.998 227 L CA -0.801 54.275 54.840 0.393 0.000 0.820 227 L CB 2.295 44.553 42.059 0.331 0.000 1.270 227 L HN 0.416 nan 8.230 nan 0.000 0.415 228 E N 1.572 121.942 120.200 0.283 0.000 2.502 228 E HA 0.069 4.425 4.350 0.012 0.000 0.261 228 E C -0.468 176.142 176.600 0.016 0.000 0.974 228 E CA 0.535 56.950 56.400 0.024 0.000 0.936 228 E CB 0.865 30.597 29.700 0.053 0.000 0.926 228 E HN 0.609 nan 8.360 nan 0.000 0.459 229 T N 2.213 116.674 114.554 -0.155 0.000 2.590 229 T HA 0.301 4.658 4.350 0.012 0.000 0.282 229 T C -1.496 173.078 174.700 -0.210 0.000 0.989 229 T CA -0.294 61.704 62.100 -0.170 0.000 1.091 229 T CB 0.853 69.487 68.868 -0.389 0.000 1.460 229 T HN 0.653 nan 8.240 nan 0.000 0.499 230 D N -0.587 119.646 120.400 -0.277 0.000 2.654 230 D HA 0.358 5.005 4.640 0.012 0.000 0.255 230 D C 0.960 176.800 176.300 -0.766 0.000 1.101 230 D CA -0.620 53.171 54.000 -0.348 0.000 1.116 230 D CB 0.272 40.921 40.800 -0.252 0.000 1.348 230 D HN 0.667 nan 8.370 nan 0.000 0.609 231 E N -0.692 118.860 120.200 -1.081 0.000 2.085 231 E HA -0.233 4.124 4.350 0.012 0.000 0.194 231 E C 1.067 177.174 176.600 -0.822 0.000 0.994 231 E CA 1.324 56.924 56.400 -1.333 0.000 0.801 231 E CB -0.032 29.138 29.700 -0.883 0.000 0.743 231 E HN 0.334 nan 8.360 nan 0.000 0.453 232 N N -0.369 117.886 118.700 -0.741 0.000 2.494 232 N HA -0.029 4.718 4.740 0.012 0.000 0.182 232 N C 0.878 175.947 175.510 -0.733 0.000 1.076 232 N CA 1.081 53.615 53.050 -0.861 0.000 0.908 232 N CB 0.489 38.021 38.487 -1.593 0.000 0.967 232 N HN 0.353 nan 8.380 nan 0.000 0.449 233 G N 0.470 108.925 108.800 -0.575 0.000 2.221 233 G HA2 -0.307 3.660 3.960 0.012 0.000 0.265 233 G HA3 -0.307 3.660 3.960 0.012 0.000 0.265 233 G C 0.523 175.428 174.900 0.007 0.000 1.041 233 G CA 0.354 45.275 45.100 -0.298 0.000 0.807 233 G HN 0.516 nan 8.290 nan 0.000 0.502 234 Y N -0.303 119.913 120.300 -0.139 0.000 2.397 234 Y HA 0.167 4.724 4.550 0.012 0.000 0.292 234 Y C 1.969 177.819 175.900 -0.083 0.000 1.115 234 Y CA 0.503 58.520 58.100 -0.139 0.000 1.208 234 Y CB 0.279 38.657 38.460 -0.136 0.000 1.046 234 Y HN 0.250 nan 8.280 nan 0.000 0.552 235 K N 2.484 122.940 120.400 0.094 0.000 2.447 235 K HA -0.021 4.306 4.320 0.012 0.000 0.281 235 K C -0.612 176.080 176.600 0.154 0.000 1.031 235 K CA 0.171 56.508 56.287 0.082 0.000 1.019 235 K CB 0.360 32.877 32.500 0.028 0.000 0.918 235 K HN -0.094 nan 8.250 nan 0.000 0.476 236 K N 4.066 124.551 120.400 0.142 0.000 2.499 236 K HA 0.135 4.462 4.320 0.012 0.000 0.215 236 K C -0.800 175.915 176.600 0.191 0.000 1.041 236 K CA -0.399 56.002 56.287 0.189 0.000 1.031 236 K CB 1.211 33.784 32.500 0.123 0.000 1.479 236 K HN 0.575 nan 8.250 nan 0.000 0.518 237 T N 0.294 114.985 114.554 0.229 0.000 2.928 237 T HA -0.041 4.316 4.350 0.012 0.000 0.305 237 T C 0.747 175.591 174.700 0.240 0.000 1.035 237 T CA 0.019 62.258 62.100 0.231 0.000 1.145 237 T CB 0.123 69.147 68.868 0.261 0.000 0.963 237 T HN 0.663 nan 8.240 nan 0.000 0.545 238 c N 2.812 121.554 118.600 0.236 0.000 4.274 238 c HA -0.225 4.352 4.570 0.012 0.000 0.297 238 c C 1.388 175.580 174.090 0.169 0.000 1.446 238 c CA 0.559 57.022 56.329 0.224 0.000 2.016 238 c CB -3.154 39.536 42.510 0.299 0.000 1.273 238 c HN 1.227 nan 8.230 nan 0.000 0.782 239 S N -2.440 113.352 115.700 0.154 0.000 3.561 239 S HA -0.270 4.207 4.470 0.012 0.000 0.318 239 S C 0.253 174.939 174.600 0.143 0.000 1.181 239 S CA 0.996 59.273 58.200 0.129 0.000 0.916 239 S CB -1.868 61.393 63.200 0.101 0.000 0.966 239 S HN 1.568 nan 8.310 nan 0.000 0.550 240 I N -1.277 119.396 120.570 0.172 0.000 2.752 240 I HA 0.471 4.648 4.170 0.012 0.000 0.289 240 I C 1.409 177.664 176.117 0.229 0.000 1.197 240 I CA 0.609 62.009 61.300 0.167 0.000 1.432 240 I CB -0.218 37.879 38.000 0.160 0.000 1.359 240 I HN 0.472 nan 8.210 nan 0.000 0.571 241 G N 2.961 111.854 108.800 0.155 0.000 2.157 241 G HA2 -0.293 3.673 3.960 0.012 0.000 0.248 241 G HA3 -0.293 3.673 3.960 0.012 0.000 0.248 241 G C 0.662 175.714 174.900 0.254 0.000 0.979 241 G CA 0.424 45.635 45.100 0.185 0.000 0.650 241 G HN 0.788 nan 8.290 nan 0.000 0.529 242 T N 0.436 115.093 114.554 0.172 0.000 2.685 242 T HA -0.040 4.317 4.350 0.012 0.000 0.268 242 T C 0.942 175.717 174.700 0.124 0.000 1.034 242 T CA 1.819 63.995 62.100 0.128 0.000 1.149 242 T CB -0.041 68.890 68.868 0.105 0.000 0.860 242 T HN 0.491 nan 8.240 nan 0.000 0.449 243 E N 0.539 120.823 120.200 0.141 0.000 2.171 243 E HA 0.635 4.992 4.350 0.012 0.000 0.271 243 E C -0.947 175.716 176.600 0.105 0.000 0.916 243 E CA -0.396 56.125 56.400 0.201 0.000 0.774 243 E CB 1.859 31.748 29.700 0.315 0.000 1.128 243 E HN 0.235 nan 8.360 nan 0.000 0.403 244 A N 3.990 126.724 122.820 -0.144 0.000 2.547 244 A HA 0.572 4.899 4.320 0.012 0.000 0.279 244 A C -1.744 175.513 177.584 -0.545 0.000 1.088 244 A CA -0.599 51.276 52.037 -0.271 0.000 0.796 244 A CB 0.382 19.199 19.000 -0.306 0.000 1.308 244 A HN 0.495 nan 8.150 nan 0.000 0.415 245 Y N 0.432 120.776 120.300 0.075 0.000 2.524 245 Y HA 0.608 5.165 4.550 0.010 0.000 0.347 245 Y C -0.144 175.803 175.900 0.077 0.000 1.005 245 Y CA -0.997 57.186 58.100 0.138 0.000 1.025 245 Y CB 2.510 41.148 38.460 0.297 0.000 1.275 245 Y HN 0.393 nan 8.280 nan 0.000 0.460 246 V N 4.938 124.934 119.914 0.137 0.000 2.448 246 V HA 0.472 4.599 4.120 0.012 0.000 0.295 246 V C -2.311 173.683 176.094 -0.166 0.000 1.025 246 V CA -2.216 60.081 62.300 -0.005 0.000 0.859 246 V CB 1.948 33.755 31.823 -0.027 0.000 0.988 246 V HN 0.518 nan 8.190 nan 0.000 0.431 247 P HA 0.359 nan 4.420 nan 0.000 0.278 247 P C -1.248 175.951 177.300 -0.167 0.000 1.238 247 P CA -0.245 62.620 63.100 -0.391 0.000 0.794 247 P CB 1.308 32.822 31.700 -0.310 0.000 0.955 248 L N 3.276 124.427 121.223 -0.120 0.000 2.362 248 L HA 0.356 4.702 4.340 0.012 0.000 0.275 248 L C 1.650 178.497 176.870 -0.039 0.000 0.998 248 L CA -0.818 53.986 54.840 -0.061 0.000 0.820 248 L CB 1.978 44.023 42.059 -0.022 0.000 1.270 248 L HN 0.255 nan 8.230 nan 0.000 0.415 249 L N 1.356 122.552 121.223 -0.046 0.000 2.552 249 L HA 0.163 4.510 4.340 0.012 0.000 0.227 249 L C 0.489 177.321 176.870 -0.063 0.000 1.146 249 L CA 0.905 55.684 54.840 -0.101 0.000 0.858 249 L CB -0.114 41.799 42.059 -0.242 0.000 0.969 249 L HN 0.730 nan 8.230 nan 0.000 0.451 250 E N 0.000 120.192 120.200 -0.013 0.000 2.725 250 E HA 0.000 4.357 4.350 0.012 0.000 0.291 250 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 250 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440