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 1fbx_1_M DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.024 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.712 31.700 0.019 0.000 0.726 2 S N 1.464 117.179 115.700 0.026 0.000 5.776 2 S HA 0.359 4.829 4.470 0.000 0.000 0.126 2 S C -0.808 173.815 174.600 0.038 0.000 1.108 2 S CA 0.130 58.349 58.200 0.031 0.000 1.418 2 S CB -0.095 63.120 63.200 0.025 0.000 2.040 2 S HN 0.263 nan 8.310 nan 0.000 0.591 3 L N 1.917 123.155 121.223 0.026 0.000 2.277 3 L HA 0.719 5.059 4.340 0.000 0.000 0.254 3 L C -0.506 176.370 176.870 0.009 0.000 1.044 3 L CA -0.781 54.073 54.840 0.024 0.000 0.842 3 L CB 2.099 44.161 42.059 0.005 0.000 1.422 3 L HN 0.521 nan 8.230 nan 0.000 0.422 4 S N -1.233 114.467 115.700 0.000 0.000 2.593 4 S HA 0.384 4.854 4.470 0.000 0.000 0.297 4 S C 0.466 175.039 174.600 -0.046 0.000 1.112 4 S CA -0.796 57.399 58.200 -0.007 0.000 1.043 4 S CB 1.964 65.178 63.200 0.023 0.000 1.054 4 S HN 0.638 nan 8.310 nan 0.000 0.516 5 K N 1.212 121.592 120.400 -0.035 0.000 2.089 5 K HA -0.214 4.106 4.320 0.000 0.000 0.210 5 K C 1.749 178.299 176.600 -0.084 0.000 1.048 5 K CA 2.260 58.518 56.287 -0.049 0.000 0.926 5 K CB -0.303 32.181 32.500 -0.027 0.000 0.714 5 K HN 0.665 nan 8.250 nan 0.000 0.448 6 E N 0.611 120.762 120.200 -0.082 0.000 2.028 6 E HA -0.138 4.212 4.350 0.000 0.000 0.191 6 E C 2.060 178.422 176.600 -0.396 0.000 0.988 6 E CA 1.306 57.624 56.400 -0.136 0.000 0.799 6 E CB -0.301 29.401 29.700 0.003 0.000 0.755 6 E HN 0.355 nan 8.360 nan 0.000 0.447 7 A N 1.323 123.843 122.820 -0.500 0.000 1.859 7 A HA -0.243 4.077 4.320 0.000 0.000 0.217 7 A C 2.423 179.742 177.584 -0.441 0.000 1.198 7 A CA 2.477 54.096 52.037 -0.698 0.000 0.629 7 A CB -1.257 17.594 19.000 -0.249 0.000 0.830 7 A HN 0.304 nan 8.150 nan 0.000 0.446 8 A N -0.657 122.005 122.820 -0.265 0.000 1.873 8 A HA -0.148 4.172 4.320 0.000 0.000 0.218 8 A C 2.261 179.727 177.584 -0.198 0.000 1.193 8 A CA 1.722 53.638 52.037 -0.201 0.000 0.629 8 A CB -0.765 18.160 19.000 -0.124 0.000 0.826 8 A HN 0.522 nan 8.150 nan 0.000 0.447 9 L N -0.574 120.546 121.223 -0.172 0.000 2.042 9 L HA -0.207 4.133 4.340 0.000 0.000 0.210 9 L C 2.586 179.382 176.870 -0.123 0.000 1.076 9 L CA 1.499 56.260 54.840 -0.131 0.000 0.749 9 L CB -0.285 41.715 42.059 -0.098 0.000 0.893 9 L HN 0.304 nan 8.230 nan 0.000 0.432 10 V N -1.137 118.684 119.914 -0.155 0.000 2.270 10 V HA -0.323 3.797 4.120 0.000 0.000 0.245 10 V C 2.415 178.522 176.094 0.020 0.000 1.043 10 V CA 2.022 64.304 62.300 -0.030 0.000 1.014 10 V CB -0.798 31.024 31.823 -0.001 0.000 0.645 10 V HN 0.543 nan 8.190 nan 0.000 0.447 11 H N 0.895 119.795 119.070 -0.284 0.000 2.289 11 H HA -0.208 4.348 4.556 0.000 0.000 0.296 11 H C 2.249 177.472 175.328 -0.175 0.000 1.091 11 H CA 2.453 58.271 56.048 -0.383 0.000 1.274 11 H CB -0.287 28.925 29.762 -0.917 0.000 1.364 11 H HN 0.527 nan 8.280 nan 0.000 0.490 12 E N -0.235 119.736 120.200 -0.381 0.000 2.049 12 E HA -0.215 4.135 4.350 0.000 0.000 0.198 12 E C 2.404 178.882 176.600 -0.203 0.000 1.007 12 E CA 1.105 57.291 56.400 -0.356 0.000 0.809 12 E CB -0.296 29.268 29.700 -0.228 0.000 0.749 12 E HN 0.617 nan 8.360 nan 0.000 0.450 13 A N 0.894 123.646 122.820 -0.114 0.000 1.940 13 A HA -0.185 4.135 4.320 0.000 0.000 0.219 13 A C 2.163 179.727 177.584 -0.034 0.000 1.176 13 A CA 1.151 53.153 52.037 -0.059 0.000 0.631 13 A CB -0.578 18.404 19.000 -0.030 0.000 0.814 13 A HN 0.161 nan 8.150 nan 0.000 0.446 14 L N -0.701 120.523 121.223 0.002 0.000 2.056 14 L HA -0.136 4.204 4.340 0.000 0.000 0.207 14 L C 2.531 179.413 176.870 0.020 0.000 1.078 14 L CA 0.990 55.859 54.840 0.048 0.000 0.749 14 L CB -0.410 41.754 42.059 0.175 0.000 0.901 14 L HN 0.269 nan 8.230 nan 0.000 0.433 15 V N -0.045 119.846 119.914 -0.039 0.000 2.307 15 V HA -0.272 3.848 4.120 0.000 0.000 0.245 15 V C 2.777 178.840 176.094 -0.052 0.000 1.045 15 V CA 1.666 63.933 62.300 -0.055 0.000 1.024 15 V CB -1.046 30.677 31.823 -0.166 0.000 0.651 15 V HN 0.473 nan 8.190 nan 0.000 0.449 16 A N 0.300 123.076 122.820 -0.073 0.000 1.927 16 A HA -0.284 4.036 4.320 0.000 0.000 0.220 16 A C 2.261 179.827 177.584 -0.031 0.000 1.185 16 A CA 2.348 54.353 52.037 -0.053 0.000 0.639 16 A CB -0.482 18.484 19.000 -0.057 0.000 0.820 16 A HN 0.480 nan 8.150 nan 0.000 0.451 17 R N -1.419 119.067 120.500 -0.022 0.000 2.310 17 R HA 0.276 4.616 4.340 0.000 0.000 0.202 17 R C 1.123 177.421 176.300 -0.004 0.000 0.933 17 R CA 0.689 56.781 56.100 -0.012 0.000 1.054 17 R CB -0.339 29.954 30.300 -0.011 0.000 0.985 17 R HN 0.816 nan 8.270 nan 0.000 0.489 18 G N 0.768 109.568 108.800 -0.000 0.000 2.298 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.287 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.287 18 G C 0.172 175.085 174.900 0.022 0.000 1.075 18 G CA 0.174 45.281 45.100 0.011 0.000 0.960 18 G HN 0.365 nan 8.290 nan 0.000 0.502 19 L N -1.042 120.200 121.223 0.032 0.000 3.069 19 L HA 0.313 4.653 4.340 0.000 0.000 0.271 19 L C 0.974 177.889 176.870 0.076 0.000 1.201 19 L CA -0.468 54.394 54.840 0.037 0.000 1.015 19 L CB 0.324 42.391 42.059 0.012 0.000 1.371 19 L HN 0.174 nan 8.230 nan 0.000 0.574 20 E N 1.068 121.335 120.200 0.113 0.000 2.374 20 E HA 0.173 4.523 4.350 0.000 0.000 0.260 20 E C -0.204 176.480 176.600 0.140 0.000 1.101 20 E CA 0.025 56.538 56.400 0.188 0.000 0.907 20 E CB 1.308 31.163 29.700 0.258 0.000 1.014 20 E HN -0.042 nan 8.360 nan 0.000 0.427 21 T N 4.044 118.691 114.554 0.154 0.000 2.916 21 T HA 0.125 4.475 4.350 0.000 0.000 0.303 21 T C -2.231 172.508 174.700 0.064 0.000 1.025 21 T CA -0.954 61.198 62.100 0.087 0.000 1.142 21 T CB 0.214 69.121 68.868 0.066 0.000 0.947 21 T HN 0.145 nan 8.240 nan 0.000 0.544 22 P HA 0.158 nan 4.420 nan 0.000 0.252 22 P C -0.995 176.307 177.300 0.003 0.000 1.183 22 P CA -0.041 63.068 63.100 0.014 0.000 0.973 22 P CB -0.012 31.683 31.700 -0.009 0.000 0.990 23 L N 4.106 125.342 121.223 0.021 0.000 2.341 23 L HA 0.518 4.858 4.340 0.000 0.000 0.267 23 L C 0.656 177.531 176.870 0.009 0.000 1.009 23 L CA -0.705 54.141 54.840 0.009 0.000 0.819 23 L CB 1.814 43.889 42.059 0.026 0.000 1.323 23 L HN 0.179 nan 8.230 nan 0.000 0.425 24 R N 1.446 121.941 120.500 -0.008 0.000 2.668 24 R HA 0.645 4.985 4.340 0.000 0.000 0.279 24 R C -2.188 174.106 176.300 -0.011 0.000 0.976 24 R CA -1.619 54.474 56.100 -0.011 0.000 0.978 24 R CB 0.748 31.031 30.300 -0.028 0.000 1.133 24 R HN 0.410 nan 8.270 nan 0.000 0.484 25 P HA 0.085 nan 4.420 nan 0.000 0.270 25 P C -2.201 175.079 177.300 -0.034 0.000 1.223 25 P CA -0.989 62.106 63.100 -0.008 0.000 0.785 25 P CB 0.287 31.985 31.700 -0.004 0.000 0.923 26 P HA 0.005 nan 4.420 nan 0.000 0.263 26 P C 0.462 177.681 177.300 -0.135 0.000 1.386 26 P CA 0.277 63.337 63.100 -0.067 0.000 0.797 26 P CB -0.099 31.584 31.700 -0.028 0.000 1.381 27 V N -1.589 118.261 119.914 -0.107 0.000 0.677 27 V HA -0.344 3.776 4.120 0.000 0.000 0.092 27 V C 0.981 177.038 176.094 -0.061 0.000 0.988 27 V CA 2.404 64.632 62.300 -0.118 0.000 3.141 27 V CB -2.113 29.570 31.823 -0.234 0.000 0.307 27 V HN 0.529 nan 8.190 nan 0.000 0.273 28 H N 0.778 119.859 119.070 0.018 0.000 2.533 28 H HA 0.689 5.245 4.556 0.000 0.000 0.343 28 H C -0.300 175.041 175.328 0.021 0.000 1.160 28 H CA -1.013 55.045 56.048 0.018 0.000 1.218 28 H CB 0.440 30.212 29.762 0.017 0.000 1.566 28 H HN 0.574 nan 8.280 nan 0.000 0.522 29 E N 2.281 122.618 120.200 0.229 0.000 2.026 29 E HA -0.039 4.311 4.350 0.000 0.000 0.249 29 E C -0.415 176.310 176.600 0.208 0.000 1.273 29 E CA 0.045 56.541 56.400 0.160 0.000 0.991 29 E CB -0.124 29.634 29.700 0.096 0.000 1.076 29 E HN 0.506 nan 8.360 nan 0.000 0.438 30 M N 2.602 122.334 119.600 0.220 0.000 2.216 30 M HA 0.091 4.571 4.480 0.000 0.000 0.356 30 M C -0.145 176.220 176.300 0.109 0.000 1.205 30 M CA -0.560 54.857 55.300 0.195 0.000 1.122 30 M CB 0.825 33.548 32.600 0.206 0.000 1.571 30 M HN 0.103 nan 8.290 nan 0.000 0.464 31 D N 2.690 123.144 120.400 0.090 0.000 2.414 31 D HA 0.026 4.666 4.640 0.000 0.000 0.242 31 D C 0.530 176.871 176.300 0.070 0.000 1.129 31 D CA 0.455 54.495 54.000 0.068 0.000 0.885 31 D CB 0.835 41.667 40.800 0.054 0.000 1.198 31 D HN 0.722 nan 8.370 nan 0.000 0.437 32 N N 1.666 120.404 118.700 0.063 0.000 2.244 32 N HA -0.110 4.630 4.740 0.000 0.000 0.183 32 N C 0.907 176.461 175.510 0.072 0.000 1.016 32 N CA 0.931 54.021 53.050 0.066 0.000 0.866 32 N CB 0.161 38.683 38.487 0.059 0.000 0.980 32 N HN 0.512 nan 8.380 nan 0.000 0.430 33 E N -1.565 118.675 120.200 0.067 0.000 2.216 33 E HA 0.001 4.351 4.350 0.000 0.000 0.192 33 E C 1.492 178.136 176.600 0.072 0.000 0.988 33 E CA 0.880 57.324 56.400 0.073 0.000 0.834 33 E CB 0.061 29.795 29.700 0.057 0.000 0.772 33 E HN 0.218 nan 8.360 nan 0.000 0.479 34 T N 0.461 115.054 114.554 0.065 0.000 2.812 34 T HA -0.044 4.306 4.350 0.000 0.000 0.264 34 T C 1.770 176.518 174.700 0.079 0.000 1.042 34 T CA 0.605 62.742 62.100 0.062 0.000 1.140 34 T CB -0.010 68.893 68.868 0.059 0.000 0.870 34 T HN 0.054 nan 8.240 nan 0.000 0.445 35 R N 0.989 121.543 120.500 0.089 0.000 2.091 35 R HA -0.052 4.288 4.340 0.000 0.000 0.238 35 R C 2.421 178.790 176.300 0.115 0.000 1.136 35 R CA 1.277 57.438 56.100 0.102 0.000 0.959 35 R CB -0.082 30.275 30.300 0.096 0.000 0.856 35 R HN 0.374 nan 8.270 nan 0.000 0.437 36 K N -0.128 120.340 120.400 0.113 0.000 2.062 36 K HA -0.058 4.262 4.320 0.000 0.000 0.205 36 K C 2.160 178.845 176.600 0.142 0.000 1.051 36 K CA 1.630 57.995 56.287 0.129 0.000 0.941 36 K CB -0.004 32.577 32.500 0.134 0.000 0.719 36 K HN 0.181 nan 8.250 nan 0.000 0.440 37 S N 1.526 117.294 115.700 0.114 0.000 2.402 37 S HA -0.067 4.403 4.470 0.000 0.000 0.229 37 S C 2.054 176.686 174.600 0.054 0.000 1.021 37 S CA 0.751 58.997 58.200 0.076 0.000 0.974 37 S CB -0.477 62.739 63.200 0.025 0.000 0.800 37 S HN 0.148 nan 8.310 nan 0.000 0.484 38 L N 0.862 122.125 121.223 0.066 0.000 2.027 38 L HA 0.028 4.368 4.340 0.000 0.000 0.206 38 L C 2.590 179.520 176.870 0.101 0.000 1.074 38 L CA 1.172 56.044 54.840 0.053 0.000 0.745 38 L CB -0.602 41.512 42.059 0.092 0.000 0.898 38 L HN 0.284 nan 8.230 nan 0.000 0.433 39 I N 0.189 120.857 120.570 0.162 0.000 2.226 39 I HA -0.284 3.886 4.170 0.000 0.000 0.245 39 I C 2.784 178.985 176.117 0.141 0.000 1.100 39 I CA 1.206 62.631 61.300 0.209 0.000 1.374 39 I CB -0.505 37.609 38.000 0.190 0.000 1.057 39 I HN 0.209 nan 8.210 nan 0.000 0.413 40 A N 0.959 123.839 122.820 0.100 0.000 2.019 40 A HA -0.118 4.202 4.320 0.000 0.000 0.219 40 A C 2.389 179.996 177.584 0.039 0.000 1.164 40 A CA 1.806 53.889 52.037 0.078 0.000 0.644 40 A CB -1.209 17.872 19.000 0.136 0.000 0.805 40 A HN 0.489 nan 8.150 nan 0.000 0.449 41 G N -1.511 107.286 108.800 -0.005 0.000 2.394 41 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 41 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 41 G C 1.510 176.348 174.900 -0.104 0.000 1.165 41 G CA 0.939 45.984 45.100 -0.092 0.000 0.784 41 G HN 0.650 nan 8.290 nan 0.000 0.535 42 H N -0.171 118.920 119.070 0.034 0.000 2.357 42 H HA 0.023 4.579 4.556 0.000 0.000 0.301 42 H C 2.746 178.090 175.328 0.028 0.000 1.082 42 H CA 1.220 57.287 56.048 0.032 0.000 1.342 42 H CB -0.094 29.693 29.762 0.042 0.000 1.389 42 H HN 0.182 nan 8.280 nan 0.000 0.511 43 M N 0.214 119.895 119.600 0.135 0.000 2.159 43 M HA -0.112 4.368 4.480 0.000 0.000 0.263 43 M C 2.298 178.627 176.300 0.048 0.000 1.063 43 M CA 1.055 56.399 55.300 0.075 0.000 1.110 43 M CB -1.190 31.427 32.600 0.027 0.000 1.374 43 M HN 0.141 nan 8.290 nan 0.000 0.411 44 T N 0.558 115.132 114.554 0.033 0.000 2.665 44 T HA -0.160 4.190 4.350 0.000 0.000 0.268 44 T C 1.781 176.494 174.700 0.021 0.000 1.035 44 T CA 1.363 63.474 62.100 0.018 0.000 1.151 44 T CB -0.123 68.746 68.868 0.003 0.000 0.862 44 T HN 0.308 nan 8.240 nan 0.000 0.438 45 E N 0.762 120.978 120.200 0.027 0.000 2.038 45 E HA -0.067 4.283 4.350 0.000 0.000 0.195 45 E C 2.302 178.928 176.600 0.043 0.000 1.000 45 E CA 0.934 57.355 56.400 0.034 0.000 0.803 45 E CB -0.496 29.234 29.700 0.050 0.000 0.750 45 E HN 0.515 nan 8.360 nan 0.000 0.448 46 I N 0.604 121.209 120.570 0.058 0.000 2.208 46 I HA -0.303 3.867 4.170 0.000 0.000 0.245 46 I C 2.612 178.751 176.117 0.036 0.000 1.097 46 I CA 1.095 62.425 61.300 0.050 0.000 1.363 46 I CB -0.238 37.798 38.000 0.059 0.000 1.051 46 I HN 0.108 nan 8.210 nan 0.000 0.413 47 M N -0.361 119.258 119.600 0.032 0.000 2.117 47 M HA -0.246 4.234 4.480 0.000 0.000 0.262 47 M C 2.332 178.644 176.300 0.019 0.000 1.065 47 M CA 1.787 57.101 55.300 0.023 0.000 1.114 47 M CB -0.390 32.221 32.600 0.018 0.000 1.361 47 M HN 0.249 nan 8.290 nan 0.000 0.408 48 Q N 0.254 120.065 119.800 0.018 0.000 2.124 48 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 48 Q C 2.032 178.042 176.000 0.016 0.000 0.977 48 Q CA 1.151 56.963 55.803 0.014 0.000 0.850 48 Q CB -0.264 28.481 28.738 0.012 0.000 0.901 48 Q HN 0.542 nan 8.270 nan 0.000 0.429 49 L N 0.269 121.504 121.223 0.020 0.000 2.201 49 L HA -0.146 4.194 4.340 0.000 0.000 0.212 49 L C 1.912 178.793 176.870 0.018 0.000 1.105 49 L CA 0.695 55.547 54.840 0.019 0.000 0.775 49 L CB -0.151 41.922 42.059 0.023 0.000 0.913 49 L HN 0.225 nan 8.230 nan 0.000 0.440 50 L N -0.410 120.824 121.223 0.019 0.000 2.591 50 L HA 0.061 4.401 4.340 0.000 0.000 0.228 50 L C 0.548 177.427 176.870 0.015 0.000 1.133 50 L CA 0.017 54.868 54.840 0.018 0.000 0.880 50 L CB -0.194 41.878 42.059 0.021 0.000 1.033 50 L HN 0.389 nan 8.230 nan 0.000 0.450 51 N N -0.355 118.352 118.700 0.013 0.000 2.925 51 N HA -0.156 4.584 4.740 0.000 0.000 0.244 51 N C -0.076 175.440 175.510 0.009 0.000 1.000 51 N CA 0.622 53.678 53.050 0.010 0.000 0.895 51 N CB -1.409 37.084 38.487 0.010 0.000 1.119 51 N HN 0.255 nan 8.380 nan 0.000 0.569 52 L N 1.203 122.432 121.223 0.010 0.000 2.416 52 L HA 0.159 4.499 4.340 0.000 0.000 0.272 52 L C 0.965 177.839 176.870 0.007 0.000 1.161 52 L CA -0.177 54.668 54.840 0.008 0.000 0.845 52 L CB 0.416 42.481 42.059 0.009 0.000 1.119 52 L HN -0.050 nan 8.230 nan 0.000 0.464 53 D N 3.508 123.911 120.400 0.005 0.000 2.416 53 D HA 0.092 4.732 4.640 0.000 0.000 0.240 53 D C 0.982 177.284 176.300 0.003 0.000 1.250 53 D CA 0.041 54.043 54.000 0.004 0.000 0.967 53 D CB 0.619 41.420 40.800 0.003 0.000 1.059 53 D HN 0.414 nan 8.370 nan 0.000 0.512 54 L N 2.594 123.819 121.223 0.003 0.000 2.549 54 L HA -0.100 4.240 4.340 0.000 0.000 0.230 54 L C 2.177 179.048 176.870 0.001 0.000 1.162 54 L CA 0.603 55.445 54.840 0.003 0.000 0.834 54 L CB -0.262 41.799 42.059 0.003 0.000 0.947 54 L HN 0.406 nan 8.230 nan 0.000 0.452 55 A N -0.661 122.160 122.820 0.001 0.000 2.066 55 A HA -0.152 4.168 4.320 0.000 0.000 0.218 55 A C 0.886 178.469 177.584 -0.000 0.000 1.157 55 A CA 0.265 52.302 52.037 -0.000 0.000 0.670 55 A CB -0.414 18.586 19.000 -0.001 0.000 0.804 55 A HN 0.375 nan 8.150 nan 0.000 0.453 56 D N 0.664 121.064 120.400 0.000 0.000 2.493 56 D HA 0.018 4.658 4.640 0.000 0.000 0.240 56 D C 1.156 177.456 176.300 0.000 0.000 1.142 56 D CA 0.621 54.621 54.000 0.000 0.000 0.872 56 D CB 0.597 41.397 40.800 0.000 0.000 1.173 56 D HN 0.393 nan 8.370 nan 0.000 0.467 57 D N 1.829 122.229 120.400 -0.001 0.000 2.221 57 D HA -0.209 4.431 4.640 0.000 0.000 0.204 57 D C 1.395 177.695 176.300 -0.000 0.000 0.982 57 D CA 0.994 54.994 54.000 -0.000 0.000 0.857 57 D CB -0.133 40.666 40.800 -0.001 0.000 0.934 57 D HN 0.262 nan 8.370 nan 0.000 0.475 58 S N -0.675 115.024 115.700 -0.001 0.000 2.388 58 S HA 0.086 4.556 4.470 0.000 0.000 0.223 58 S C 2.122 176.720 174.600 -0.002 0.000 1.034 58 S CA 0.152 58.351 58.200 -0.002 0.000 0.963 58 S CB -0.136 63.062 63.200 -0.004 0.000 0.827 58 S HN 0.284 nan 8.310 nan 0.000 0.481 59 L N 1.153 122.376 121.223 -0.001 0.000 2.270 59 L HA 0.113 4.453 4.340 0.000 0.000 0.210 59 L C 2.538 179.409 176.870 0.003 0.000 1.104 59 L CA 0.675 55.515 54.840 0.000 0.000 0.804 59 L CB -0.503 41.557 42.059 0.001 0.000 0.937 59 L HN 0.417 nan 8.230 nan 0.000 0.450 60 M N 0.186 119.788 119.600 0.004 0.000 2.116 60 M HA -0.282 4.198 4.480 0.000 0.000 0.255 60 M C 1.757 178.065 176.300 0.015 0.000 1.075 60 M CA 1.904 57.208 55.300 0.007 0.000 1.087 60 M CB 0.003 32.605 32.600 0.004 0.000 1.340 60 M HN 0.183 nan 8.290 nan 0.000 0.402 61 E N -0.827 119.383 120.200 0.017 0.000 2.442 61 E HA -0.007 4.343 4.350 0.000 0.000 0.195 61 E C 1.808 178.423 176.600 0.026 0.000 1.030 61 E CA 0.851 57.271 56.400 0.033 0.000 0.869 61 E CB -0.138 29.578 29.700 0.028 0.000 0.857 61 E HN 0.562 nan 8.360 nan 0.000 0.505 62 T N 1.665 116.222 114.554 0.006 0.000 2.665 62 T HA -0.131 4.219 4.350 0.000 0.000 0.268 62 T C -0.867 173.820 174.700 -0.022 0.000 1.035 62 T CA 1.441 63.532 62.100 -0.015 0.000 1.151 62 T CB -1.069 67.790 68.868 -0.015 0.000 0.862 62 T HN 0.143 nan 8.240 nan 0.000 0.438 63 P HA -0.148 nan 4.420 nan 0.000 0.214 63 P C 1.255 178.570 177.300 0.026 0.000 1.163 63 P CA 1.305 64.410 63.100 0.010 0.000 0.889 63 P CB -0.062 31.656 31.700 0.031 0.000 0.790 64 H N -0.580 118.468 119.070 -0.037 0.000 2.423 64 H HA 0.030 4.586 4.556 0.000 0.000 0.297 64 H C 2.003 177.303 175.328 -0.047 0.000 1.075 64 H CA 1.434 57.462 56.048 -0.034 0.000 1.342 64 H CB -0.240 29.509 29.762 -0.022 0.000 1.395 64 H HN -0.094 nan 8.280 nan 0.000 0.530 65 R N -0.349 120.053 120.500 -0.163 0.000 2.081 65 R HA -0.067 4.273 4.340 0.000 0.000 0.235 65 R C 2.343 178.510 176.300 -0.222 0.000 1.131 65 R CA 1.658 57.638 56.100 -0.200 0.000 0.960 65 R CB -0.166 30.071 30.300 -0.106 0.000 0.856 65 R HN 0.384 nan 8.270 nan 0.000 0.436 66 I N 0.277 120.715 120.570 -0.220 0.000 2.439 66 I HA -0.192 3.978 4.170 0.000 0.000 0.251 66 I C 2.544 178.400 176.117 -0.436 0.000 1.139 66 I CA 0.838 61.926 61.300 -0.353 0.000 1.438 66 I CB -0.369 37.412 38.000 -0.366 0.000 1.085 66 I HN 0.174 nan 8.210 nan 0.000 0.427 67 A N 1.013 123.676 122.820 -0.262 0.000 1.877 67 A HA -0.268 4.052 4.320 0.000 0.000 0.216 67 A C 2.390 179.904 177.584 -0.116 0.000 1.186 67 A CA 1.963 53.917 52.037 -0.139 0.000 0.620 67 A CB -0.498 18.487 19.000 -0.026 0.000 0.822 67 A HN 0.319 nan 8.150 nan 0.000 0.443 68 K N -0.905 119.360 120.400 -0.226 0.000 2.057 68 K HA -0.093 4.227 4.320 0.000 0.000 0.206 68 K C 2.160 178.705 176.600 -0.091 0.000 1.050 68 K CA 1.496 57.680 56.287 -0.173 0.000 0.935 68 K CB -0.241 32.091 32.500 -0.279 0.000 0.715 68 K HN 0.543 nan 8.250 nan 0.000 0.439 69 M N -0.140 119.387 119.600 -0.122 0.000 2.108 69 M HA -0.225 4.255 4.480 0.000 0.000 0.261 69 M C 1.414 177.734 176.300 0.033 0.000 1.066 69 M CA 1.644 56.899 55.300 -0.074 0.000 1.107 69 M CB -0.156 32.382 32.600 -0.105 0.000 1.356 69 M HN 0.145 nan 8.290 nan 0.000 0.406 70 Y N 0.047 120.315 120.300 -0.053 0.000 2.145 70 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 70 Y C 2.574 178.563 175.900 0.147 0.000 1.145 70 Y CA 1.291 59.434 58.100 0.070 0.000 1.148 70 Y CB -1.311 37.348 38.460 0.331 0.000 0.981 70 Y HN 0.101 nan 8.280 nan 0.000 0.507 71 V N -0.153 119.919 119.914 0.264 0.000 2.346 71 V HA -0.169 3.951 4.120 0.000 0.000 0.244 71 V C 1.737 177.882 176.094 0.083 0.000 1.037 71 V CA 1.995 64.395 62.300 0.167 0.000 1.029 71 V CB -0.365 31.536 31.823 0.130 0.000 0.663 71 V HN 0.228 nan 8.190 nan 0.000 0.454 72 D N -0.801 119.623 120.400 0.040 0.000 2.216 72 D HA 0.001 4.641 4.640 0.000 0.000 0.208 72 D C 1.947 178.234 176.300 -0.021 0.000 0.960 72 D CA 0.763 54.767 54.000 0.007 0.000 0.861 72 D CB 0.366 41.162 40.800 -0.008 0.000 0.985 72 D HN 0.548 nan 8.370 nan 0.000 0.493 73 E N 0.363 120.537 120.200 -0.043 0.000 2.205 73 E HA 0.135 4.485 4.350 0.000 0.000 0.219 73 E C 2.207 178.715 176.600 -0.153 0.000 0.948 73 E CA -0.166 56.181 56.400 -0.088 0.000 0.993 73 E CB 0.026 29.669 29.700 -0.095 0.000 1.441 73 E HN 0.108 nan 8.360 nan 0.000 0.511 74 I N -0.860 119.558 120.570 -0.254 0.000 2.567 74 I HA -0.105 4.065 4.170 0.000 0.000 0.257 74 I C 0.875 176.656 176.117 -0.560 0.000 1.184 74 I CA 1.381 62.411 61.300 -0.450 0.000 1.451 74 I CB -0.014 37.629 38.000 -0.595 0.000 1.089 74 I HN -0.004 nan 8.210 nan 0.000 0.441 75 F N 1.338 121.206 119.950 -0.137 0.000 2.683 75 F HA 0.244 4.771 4.527 0.000 0.000 0.306 75 F C 2.388 178.076 175.800 -0.187 0.000 1.102 75 F CA -0.150 57.732 58.000 -0.198 0.000 1.244 75 F CB -0.398 38.481 39.000 -0.201 0.000 1.029 75 F HN 0.120 nan 8.300 nan 0.000 0.545 76 S N -0.578 115.100 115.700 -0.035 0.000 2.488 76 S HA -0.125 4.345 4.470 0.000 0.000 0.246 76 S C 2.051 176.540 174.600 -0.185 0.000 0.992 76 S CA 1.203 59.362 58.200 -0.067 0.000 0.963 76 S CB -0.797 62.366 63.200 -0.062 0.000 0.754 76 S HN 0.357 nan 8.310 nan 0.000 0.519 77 G N 0.413 108.997 108.800 -0.360 0.000 3.181 77 G HA2 0.383 4.343 3.960 0.000 0.000 0.219 77 G HA3 0.383 4.343 3.960 0.000 0.000 0.219 77 G C 0.927 175.373 174.900 -0.757 0.000 1.182 77 G CA -0.177 44.398 45.100 -0.875 0.000 0.791 77 G HN 0.539 nan 8.290 nan 0.000 0.537 78 L N -0.581 120.436 121.223 -0.343 0.000 2.529 78 L HA 0.218 4.558 4.340 0.000 0.000 0.223 78 L C 0.316 177.108 176.870 -0.130 0.000 1.113 78 L CA 0.086 54.796 54.840 -0.216 0.000 0.861 78 L CB 0.438 42.424 42.059 -0.121 0.000 1.012 78 L HN 0.028 nan 8.230 nan 0.000 0.461 79 D N -0.921 119.416 120.400 -0.104 0.000 2.454 79 D HA 0.072 4.712 4.640 0.000 0.000 0.225 79 D C 0.455 176.822 176.300 0.111 0.000 1.081 79 D CA -0.583 53.435 54.000 0.030 0.000 0.864 79 D CB 0.791 41.617 40.800 0.044 0.000 1.040 79 D HN -0.008 nan 8.370 nan 0.000 0.517 80 Y N 2.071 122.465 120.300 0.156 0.000 2.736 80 Y HA -0.066 4.484 4.550 0.000 0.000 0.298 80 Y C 2.209 178.196 175.900 0.146 0.000 1.156 80 Y CA 0.767 58.994 58.100 0.212 0.000 1.384 80 Y CB -0.225 38.266 38.460 0.052 0.000 0.976 80 Y HN 0.570 nan 8.280 nan 0.000 0.556 81 A N -0.179 122.774 122.820 0.222 0.000 2.119 81 A HA -0.102 4.218 4.320 0.000 0.000 0.217 81 A C 1.672 179.341 177.584 0.141 0.000 1.153 81 A CA 1.112 53.239 52.037 0.150 0.000 0.692 81 A CB -0.216 18.847 19.000 0.105 0.000 0.799 81 A HN 0.370 nan 8.150 nan 0.000 0.458 82 N N -1.117 117.693 118.700 0.184 0.000 2.235 82 N HA 0.131 4.871 4.740 0.000 0.000 0.209 82 N C -0.396 175.191 175.510 0.128 0.000 1.122 82 N CA -0.237 52.910 53.050 0.162 0.000 0.845 82 N CB 0.021 38.606 38.487 0.164 0.000 1.004 82 N HN 0.426 nan 8.380 nan 0.000 0.499 83 F N 4.415 124.273 119.950 -0.153 0.000 2.563 83 F HA 0.131 4.658 4.527 0.000 0.000 0.363 83 F C -1.544 174.079 175.800 -0.295 0.000 1.123 83 F CA -1.644 56.001 58.000 -0.591 0.000 1.307 83 F CB 0.450 39.168 39.000 -0.469 0.000 1.115 83 F HN 0.022 nan 8.300 nan 0.000 0.592 84 P HA 0.077 nan 4.420 nan 0.000 0.274 84 P C -1.440 175.743 177.300 -0.195 0.000 1.231 84 P CA -0.409 62.461 63.100 -0.383 0.000 0.790 84 P CB 0.677 32.111 31.700 -0.443 0.000 0.951 85 K N 2.050 122.404 120.400 -0.078 0.000 2.326 85 K HA 0.340 4.660 4.320 0.000 0.000 0.275 85 K C 0.197 176.788 176.600 -0.015 0.000 1.018 85 K CA -0.256 56.027 56.287 -0.007 0.000 0.962 85 K CB 0.349 32.847 32.500 -0.003 0.000 0.953 85 K HN 0.387 nan 8.250 nan 0.000 0.475 86 I N 2.421 123.009 120.570 0.030 0.000 2.433 86 I HA 0.178 4.348 4.170 0.000 0.000 0.292 86 I C 0.200 176.331 176.117 0.023 0.000 1.001 86 I CA -0.578 60.738 61.300 0.026 0.000 1.119 86 I CB 1.571 39.612 38.000 0.069 0.000 1.289 86 I HN 0.701 nan 8.210 nan 0.000 0.438 87 T N 5.022 119.584 114.554 0.013 0.000 2.824 87 T HA 0.784 5.134 4.350 0.000 0.000 0.282 87 T C -0.714 173.996 174.700 0.018 0.000 0.993 87 T CA -0.722 61.388 62.100 0.015 0.000 0.967 87 T CB 1.666 70.542 68.868 0.013 0.000 0.960 87 T HN 0.364 nan 8.240 nan 0.000 0.441 88 L N 4.456 125.692 121.223 0.021 0.000 2.356 88 L HA 0.636 4.976 4.340 0.000 0.000 0.277 88 L C 0.047 176.935 176.870 0.030 0.000 0.996 88 L CA -1.321 53.534 54.840 0.025 0.000 0.822 88 L CB 1.826 43.899 42.059 0.022 0.000 1.256 88 L HN 0.769 nan 8.230 nan 0.000 0.413 89 I N -1.094 119.499 120.570 0.038 0.000 2.577 89 I HA 0.484 4.654 4.170 0.000 0.000 0.305 89 I C 0.027 176.170 176.117 0.042 0.000 0.986 89 I CA -0.597 60.725 61.300 0.037 0.000 1.189 89 I CB 1.717 39.740 38.000 0.038 0.000 1.355 89 I HN 0.668 nan 8.210 nan 0.000 0.476 90 E N 3.519 123.740 120.200 0.035 0.000 2.360 90 E HA -0.025 4.325 4.350 0.000 0.000 0.269 90 E C -0.261 176.363 176.600 0.040 0.000 1.022 90 E CA -0.397 56.024 56.400 0.035 0.000 0.887 90 E CB 0.672 30.388 29.700 0.026 0.000 0.990 90 E HN 0.676 nan 8.360 nan 0.000 0.426 91 N N 4.030 122.757 118.700 0.045 0.000 3.103 91 N HA -0.019 4.721 4.740 0.000 0.000 0.305 91 N C 0.101 175.630 175.510 0.031 0.000 1.232 91 N CA 0.304 53.381 53.050 0.045 0.000 1.190 91 N CB 0.108 38.626 38.487 0.053 0.000 1.461 91 N HN 0.414 nan 8.380 nan 0.000 0.538 92 K N 0.691 121.107 120.400 0.027 0.000 2.167 92 K HA -0.010 4.310 4.320 0.000 0.000 0.203 92 K C 1.178 177.788 176.600 0.017 0.000 1.052 92 K CA 1.027 57.326 56.287 0.020 0.000 0.956 92 K CB 0.098 32.609 32.500 0.018 0.000 0.735 92 K HN 0.347 nan 8.250 nan 0.000 0.451 93 M N 1.208 120.819 119.600 0.019 0.000 2.700 93 M HA -0.042 4.438 4.480 0.000 0.000 0.249 93 M C -0.278 176.029 176.300 0.011 0.000 1.082 93 M CA 0.998 56.307 55.300 0.014 0.000 1.077 93 M CB -0.557 32.052 32.600 0.015 0.000 1.477 93 M HN -0.036 nan 8.290 nan 0.000 0.529 94 K N -0.398 120.010 120.400 0.014 0.000 3.278 94 K HA -0.140 4.180 4.320 0.000 0.000 0.270 94 K C -0.892 175.711 176.600 0.005 0.000 0.955 94 K CA -0.103 56.190 56.287 0.011 0.000 0.723 94 K CB -2.379 30.125 32.500 0.007 0.000 1.382 94 K HN 0.174 nan 8.250 nan 0.000 0.461 95 V N 2.402 122.319 119.914 0.005 0.000 2.450 95 V HA -0.034 4.086 4.120 0.000 0.000 0.281 95 V C 1.314 177.399 176.094 -0.016 0.000 1.019 95 V CA 0.764 63.059 62.300 -0.010 0.000 1.062 95 V CB 0.645 32.457 31.823 -0.018 0.000 0.979 95 V HN 0.482 nan 8.190 nan 0.000 0.477 96 D N 2.574 122.961 120.400 -0.021 0.000 2.501 96 D HA 0.156 4.796 4.640 0.000 0.000 0.224 96 D C 0.262 176.538 176.300 -0.039 0.000 1.202 96 D CA -0.229 53.755 54.000 -0.026 0.000 0.829 96 D CB 0.759 41.548 40.800 -0.019 0.000 1.023 96 D HN 0.451 nan 8.370 nan 0.000 0.499 97 E N 0.693 120.867 120.200 -0.044 0.000 2.359 97 E HA 0.324 4.674 4.350 0.000 0.000 0.266 97 E C 0.346 176.910 176.600 -0.060 0.000 0.920 97 E CA -0.854 55.521 56.400 -0.042 0.000 0.788 97 E CB 2.311 31.997 29.700 -0.023 0.000 1.279 97 E HN 0.225 nan 8.360 nan 0.000 0.438 98 M N -0.350 119.237 119.600 -0.022 0.000 2.243 98 M HA 0.373 4.853 4.480 0.000 0.000 0.341 98 M C -0.538 175.725 176.300 -0.061 0.000 1.130 98 M CA -0.397 54.897 55.300 -0.011 0.000 1.162 98 M CB 0.524 33.240 32.600 0.194 0.000 1.497 98 M HN -0.016 nan 8.290 nan 0.000 0.456 99 V N 2.636 122.428 119.914 -0.203 0.000 2.483 99 V HA 0.517 4.637 4.120 0.000 0.000 0.295 99 V C -0.065 176.020 176.094 -0.016 0.000 1.035 99 V CA -0.358 61.846 62.300 -0.159 0.000 0.896 99 V CB 1.903 33.533 31.823 -0.321 0.000 0.986 99 V HN 1.048 nan 8.190 nan 0.000 0.447 100 T N 3.789 118.380 114.554 0.062 0.000 2.848 100 T HA 0.574 4.924 4.350 0.000 0.000 0.285 100 T C -0.745 174.021 174.700 0.111 0.000 0.995 100 T CA -0.415 61.762 62.100 0.129 0.000 0.970 100 T CB 1.774 70.725 68.868 0.138 0.000 0.976 100 T HN 0.315 nan 8.240 nan 0.000 0.441 101 V N 4.745 124.739 119.914 0.134 0.000 2.378 101 V HA 0.539 4.659 4.120 0.000 0.000 0.288 101 V C 0.231 176.382 176.094 0.096 0.000 1.016 101 V CA -0.944 61.418 62.300 0.103 0.000 0.840 101 V CB 1.163 33.052 31.823 0.110 0.000 0.994 101 V HN 0.836 nan 8.190 nan 0.000 0.431 102 R N 2.357 122.903 120.500 0.076 0.000 2.828 102 R HA 0.612 4.952 4.340 0.000 0.000 0.264 102 R C -0.648 175.687 176.300 0.058 0.000 1.022 102 R CA -0.742 55.410 56.100 0.086 0.000 1.021 102 R CB 0.940 31.332 30.300 0.153 0.000 1.163 102 R HN 0.523 nan 8.270 nan 0.000 0.494 103 D N 0.632 121.063 120.400 0.052 0.000 2.686 103 D HA -0.162 4.478 4.640 0.000 0.000 0.235 103 D C -0.351 175.956 176.300 0.012 0.000 1.160 103 D CA 0.997 55.011 54.000 0.022 0.000 0.645 103 D CB -0.929 39.881 40.800 0.017 0.000 1.039 103 D HN 0.498 nan 8.370 nan 0.000 0.423 104 I N 0.674 121.257 120.570 0.021 0.000 2.556 104 I HA -0.038 4.132 4.170 0.000 0.000 0.284 104 I C 1.328 177.448 176.117 0.005 0.000 1.114 104 I CA 0.293 61.604 61.300 0.019 0.000 1.418 104 I CB 0.700 38.720 38.000 0.033 0.000 1.394 104 I HN -0.187 nan 8.210 nan 0.000 0.552 105 T N 7.962 122.515 114.554 -0.002 0.000 2.853 105 T HA 0.292 4.642 4.350 0.000 0.000 0.298 105 T C -0.261 174.434 174.700 -0.008 0.000 0.978 105 T CA 0.065 62.158 62.100 -0.011 0.000 1.152 105 T CB 0.193 69.051 68.868 -0.016 0.000 0.914 105 T HN 0.362 nan 8.240 nan 0.000 0.539 106 L N 4.651 125.867 121.223 -0.013 0.000 2.504 106 L HA 0.496 4.836 4.340 0.000 0.000 0.265 106 L C -0.442 176.415 176.870 -0.022 0.000 0.975 106 L CA -0.551 54.283 54.840 -0.011 0.000 0.864 106 L CB 1.404 43.463 42.059 -0.000 0.000 1.212 106 L HN 0.681 nan 8.230 nan 0.000 0.416 107 T N 0.633 115.170 114.554 -0.028 0.000 2.770 107 T HA 0.635 4.985 4.350 0.000 0.000 0.283 107 T C -0.216 174.458 174.700 -0.044 0.000 0.988 107 T CA -0.524 61.555 62.100 -0.035 0.000 0.957 107 T CB 1.837 70.678 68.868 -0.044 0.000 0.930 107 T HN 0.480 nan 8.240 nan 0.000 0.443 108 S N 1.416 117.095 115.700 -0.034 0.000 2.998 108 S HA 0.873 5.343 4.470 0.000 0.000 0.307 108 S C -0.906 173.680 174.600 -0.023 0.000 1.063 108 S CA -0.627 57.553 58.200 -0.033 0.000 0.895 108 S CB 1.527 64.727 63.200 0.001 0.000 1.362 108 S HN 0.858 nan 8.310 nan 0.000 0.657 109 T N 1.193 115.751 114.554 0.007 0.000 3.071 109 T HA 0.351 4.701 4.350 0.000 0.000 0.311 109 T C -0.393 174.381 174.700 0.123 0.000 1.042 109 T CA -0.587 61.534 62.100 0.035 0.000 1.028 109 T CB 0.384 69.206 68.868 -0.076 0.000 1.068 109 T HN 0.926 nan 8.240 nan 0.000 0.451 110 C N 3.231 122.671 119.300 0.234 0.000 2.653 110 C HA 0.361 4.821 4.460 0.000 0.000 0.421 110 C C 1.772 176.954 174.990 0.320 0.000 1.334 110 C CA -0.346 58.866 59.018 0.322 0.000 1.885 110 C CB -0.517 27.466 27.740 0.406 0.000 2.645 110 C HN 1.084 nan 8.230 nan 0.000 0.601 111 E N 1.127 121.508 120.200 0.301 0.000 2.511 111 E HA -0.127 4.223 4.350 0.000 0.000 0.196 111 E C 0.617 177.304 176.600 0.145 0.000 1.066 111 E CA 0.878 57.409 56.400 0.218 0.000 0.871 111 E CB -0.293 29.442 29.700 0.058 0.000 0.863 111 E HN 0.956 nan 8.360 nan 0.000 0.520 112 H N 0.198 119.302 119.070 0.056 0.000 2.525 112 H HA 0.152 4.708 4.556 0.000 0.000 0.275 112 H C 0.590 175.585 175.328 -0.555 0.000 0.984 112 H CA 1.271 57.152 56.048 -0.278 0.000 1.264 112 H CB 0.284 29.803 29.762 -0.406 0.000 1.432 112 H HN 0.418 nan 8.280 nan 0.000 0.549 113 H N -2.059 117.202 119.070 0.318 0.000 3.394 113 H HA 0.088 4.644 4.556 0.000 0.000 0.256 113 H C -0.326 175.235 175.328 0.388 0.000 1.180 113 H CA -0.288 55.909 56.048 0.248 0.000 1.064 113 H CB 0.402 30.273 29.762 0.183 0.000 1.854 113 H HN 0.027 nan 8.280 nan 0.000 0.731 114 F N 1.543 121.618 119.950 0.208 0.000 3.067 114 F HA -0.213 4.314 4.527 0.000 0.000 0.279 114 F C -0.165 175.755 175.800 0.199 0.000 0.945 114 F CA 0.119 58.236 58.000 0.195 0.000 0.948 114 F CB -1.985 37.111 39.000 0.159 0.000 0.898 114 F HN 0.003 nan 8.300 nan 0.000 0.746 115 V N -0.391 119.726 119.914 0.339 0.000 2.715 115 V HA 0.422 4.542 4.120 0.000 0.000 0.310 115 V C 0.709 176.918 176.094 0.192 0.000 1.054 115 V CA -0.964 61.479 62.300 0.238 0.000 0.928 115 V CB 2.268 34.230 31.823 0.231 0.000 1.007 115 V HN 0.222 nan 8.190 nan 0.000 0.437 116 T N 5.412 120.051 114.554 0.141 0.000 2.903 116 T HA 0.141 4.491 4.350 0.000 0.000 0.299 116 T C -0.158 174.663 174.700 0.202 0.000 1.041 116 T CA 0.890 63.065 62.100 0.125 0.000 1.138 116 T CB -0.287 68.606 68.868 0.042 0.000 1.040 116 T HN 0.362 nan 8.240 nan 0.000 0.524 117 I N 3.069 123.696 120.570 0.095 0.000 2.389 117 I HA 0.310 4.480 4.170 0.000 0.000 0.288 117 I C -0.304 175.803 176.117 -0.015 0.000 0.999 117 I CA -0.712 60.581 61.300 -0.011 0.000 1.129 117 I CB 1.768 39.726 38.000 -0.069 0.000 1.288 117 I HN 0.494 nan 8.210 nan 0.000 0.444 118 D N 4.787 125.173 120.400 -0.022 0.000 2.502 118 D HA 0.749 5.389 4.640 0.000 0.000 0.249 118 D C -0.360 175.903 176.300 -0.061 0.000 1.092 118 D CA 0.000 54.000 54.000 0.000 0.000 0.839 118 D CB 2.104 42.967 40.800 0.106 0.000 1.264 118 D HN 0.737 nan 8.370 nan 0.000 0.511 119 G N 1.664 110.433 108.800 -0.052 0.000 2.606 119 G HA2 0.521 4.481 3.960 0.000 0.000 0.300 119 G HA3 0.521 4.481 3.960 0.000 0.000 0.300 119 G C -1.444 173.432 174.900 -0.040 0.000 1.360 119 G CA -0.655 44.410 45.100 -0.058 0.000 0.783 119 G HN 0.247 nan 8.290 nan 0.000 0.484 120 K N -0.439 119.940 120.400 -0.036 0.000 2.324 120 K HA 0.832 5.152 4.320 0.000 0.000 0.253 120 K C -0.332 176.263 176.600 -0.007 0.000 0.932 120 K CA -0.252 56.020 56.287 -0.025 0.000 0.799 120 K CB 1.889 34.366 32.500 -0.038 0.000 1.154 120 K HN 0.895 nan 8.250 nan 0.000 0.425 121 A N 1.647 124.472 122.820 0.009 0.000 2.340 121 A HA 0.765 5.085 4.320 0.000 0.000 0.331 121 A C -0.863 176.747 177.584 0.043 0.000 1.140 121 A CA -0.510 51.544 52.037 0.029 0.000 0.801 121 A CB 1.055 20.079 19.000 0.040 0.000 1.234 121 A HN 0.570 nan 8.150 nan 0.000 0.469 122 T N 1.286 115.876 114.554 0.061 0.000 2.812 122 T HA 0.580 4.930 4.350 0.000 0.000 0.282 122 T C -0.940 173.863 174.700 0.171 0.000 0.990 122 T CA -0.304 61.847 62.100 0.085 0.000 0.960 122 T CB 1.270 70.141 68.868 0.004 0.000 0.948 122 T HN 0.526 nan 8.240 nan 0.000 0.438 123 V N 2.250 122.273 119.914 0.182 0.000 2.638 123 V HA 0.878 4.998 4.120 0.000 0.000 0.306 123 V C -0.303 175.937 176.094 0.244 0.000 1.052 123 V CA -0.767 61.645 62.300 0.187 0.000 0.885 123 V CB 1.699 33.595 31.823 0.121 0.000 0.999 123 V HN 1.104 nan 8.190 nan 0.000 0.424 124 A N 4.479 127.415 122.820 0.193 0.000 2.423 124 A HA 1.085 5.405 4.320 0.000 0.000 0.304 124 A C -1.400 176.271 177.584 0.145 0.000 1.104 124 A CA -0.645 51.506 52.037 0.191 0.000 0.757 124 A CB 2.089 21.277 19.000 0.314 0.000 1.313 124 A HN 1.736 nan 8.150 nan 0.000 0.423 125 Y N -1.398 118.997 120.300 0.157 0.000 2.522 125 Y HA 0.609 5.159 4.550 0.000 0.000 0.326 125 Y C -1.851 174.194 175.900 0.241 0.000 1.198 125 Y CA -1.222 57.015 58.100 0.228 0.000 1.112 125 Y CB 0.460 38.985 38.460 0.107 0.000 1.342 125 Y HN 0.533 nan 8.280 nan 0.000 0.460 126 I N 4.990 125.677 120.570 0.195 0.000 2.307 126 I HA 0.382 4.552 4.170 0.000 0.000 0.289 126 I C -2.346 173.836 176.117 0.108 0.000 1.021 126 I CA -2.041 59.260 61.300 0.001 0.000 1.224 126 I CB 1.218 39.204 38.000 -0.023 0.000 1.376 126 I HN 0.406 nan 8.210 nan 0.000 0.470 127 P HA 0.055 nan 4.420 nan 0.000 0.267 127 P C -0.111 177.262 177.300 0.121 0.000 1.201 127 P CA -0.001 63.221 63.100 0.205 0.000 0.775 127 P CB 1.319 33.102 31.700 0.139 0.000 0.854 128 K N 1.155 121.630 120.400 0.125 0.000 3.959 128 K HA 0.108 4.428 4.320 0.000 0.000 0.251 128 K C 0.828 177.466 176.600 0.063 0.000 1.293 128 K CA -0.172 56.159 56.287 0.073 0.000 1.563 128 K CB -0.067 32.472 32.500 0.066 0.000 2.393 128 K HN 0.151 nan 8.250 nan 0.000 0.488 129 D N 0.652 121.087 120.400 0.058 0.000 2.271 129 D HA 0.074 4.714 4.640 0.000 0.000 0.206 129 D C -0.048 176.285 176.300 0.055 0.000 0.967 129 D CA 0.534 54.562 54.000 0.046 0.000 0.867 129 D CB 0.541 41.361 40.800 0.034 0.000 0.960 129 D HN 0.135 nan 8.370 nan 0.000 0.509 130 S N -0.393 115.349 115.700 0.071 0.000 2.607 130 S HA 0.622 5.092 4.470 0.000 0.000 0.303 130 S C -0.309 174.366 174.600 0.125 0.000 1.086 130 S CA -0.828 57.417 58.200 0.074 0.000 0.995 130 S CB 3.067 66.296 63.200 0.048 0.000 1.084 130 S HN -0.186 nan 8.310 nan 0.000 0.507 131 V N 2.204 122.188 119.914 0.117 0.000 2.483 131 V HA 0.441 4.561 4.120 0.000 0.000 0.297 131 V C -0.469 175.695 176.094 0.116 0.000 1.027 131 V CA -0.609 61.795 62.300 0.175 0.000 0.855 131 V CB 1.507 33.413 31.823 0.139 0.000 0.995 131 V HN 0.900 nan 8.190 nan 0.000 0.424 132 I N 3.602 124.236 120.570 0.106 0.000 2.440 132 I HA 0.642 4.812 4.170 0.000 0.000 0.294 132 I C 1.133 177.287 176.117 0.062 0.000 0.995 132 I CA -0.034 61.286 61.300 0.034 0.000 1.306 132 I CB 1.225 39.185 38.000 -0.067 0.000 1.407 132 I HN 0.749 nan 8.210 nan 0.000 0.501 133 G N 6.598 115.421 108.800 0.037 0.000 2.265 133 G HA2 0.064 4.024 3.960 0.000 0.000 0.240 133 G HA3 0.064 4.024 3.960 0.000 0.000 0.240 133 G C 0.799 175.725 174.900 0.044 0.000 1.270 133 G CA -0.333 44.790 45.100 0.038 0.000 0.901 133 G HN 0.804 nan 8.290 nan 0.000 0.507 134 L N 2.492 123.749 121.223 0.058 0.000 1.990 134 L HA -0.213 4.127 4.340 0.000 0.000 0.213 134 L C 3.250 180.143 176.870 0.039 0.000 1.072 134 L CA 2.043 56.923 54.840 0.066 0.000 0.755 134 L CB -0.615 41.482 42.059 0.063 0.000 0.889 134 L HN 0.747 nan 8.230 nan 0.000 0.432 135 S N -0.589 115.124 115.700 0.022 0.000 2.462 135 S HA -0.171 4.299 4.470 0.000 0.000 0.243 135 S C 1.868 176.462 174.600 -0.010 0.000 1.003 135 S CA 0.855 59.059 58.200 0.006 0.000 0.970 135 S CB -0.269 62.931 63.200 -0.001 0.000 0.762 135 S HN 0.304 nan 8.310 nan 0.000 0.510 136 K N 1.533 121.925 120.400 -0.013 0.000 2.148 136 K HA 0.197 4.517 4.320 0.000 0.000 0.204 136 K C 2.015 178.592 176.600 -0.039 0.000 1.050 136 K CA 0.972 57.233 56.287 -0.042 0.000 0.942 136 K CB -0.748 31.728 32.500 -0.040 0.000 0.724 136 K HN 0.507 nan 8.250 nan 0.000 0.446 137 I N 1.766 122.332 120.570 -0.006 0.000 2.286 137 I HA -0.293 3.877 4.170 0.000 0.000 0.248 137 I C 1.952 178.081 176.117 0.021 0.000 1.115 137 I CA 1.014 62.322 61.300 0.012 0.000 1.392 137 I CB -0.388 37.641 38.000 0.049 0.000 1.065 137 I HN 0.232 nan 8.210 nan 0.000 0.418 138 N N 1.316 120.025 118.700 0.014 0.000 2.039 138 N HA -0.163 4.577 4.740 0.000 0.000 0.193 138 N C 1.927 177.436 175.510 -0.001 0.000 1.044 138 N CA 1.370 54.428 53.050 0.013 0.000 0.847 138 N CB -0.319 38.171 38.487 0.006 0.000 1.030 138 N HN 0.389 nan 8.380 nan 0.000 0.422 139 R N 0.734 121.213 120.500 -0.034 0.000 2.127 139 R HA -0.032 4.308 4.340 0.000 0.000 0.238 139 R C 2.294 178.538 176.300 -0.093 0.000 1.134 139 R CA 0.796 56.854 56.100 -0.070 0.000 0.975 139 R CB -0.328 29.904 30.300 -0.113 0.000 0.865 139 R HN 0.297 nan 8.270 nan 0.000 0.447 140 I N 0.138 120.656 120.570 -0.088 0.000 2.133 140 I HA -0.258 3.912 4.170 0.000 0.000 0.238 140 I C 2.255 178.475 176.117 0.171 0.000 1.074 140 I CA 1.152 62.421 61.300 -0.053 0.000 1.342 140 I CB -0.260 37.752 38.000 0.020 0.000 1.053 140 I HN -0.057 nan 8.210 nan 0.000 0.404 141 V N 0.449 120.454 119.914 0.153 0.000 2.317 141 V HA -0.342 3.778 4.120 0.000 0.000 0.251 141 V C 2.418 178.596 176.094 0.141 0.000 1.065 141 V CA 1.777 64.179 62.300 0.170 0.000 1.049 141 V CB -0.737 31.143 31.823 0.095 0.000 0.651 141 V HN 0.495 nan 8.190 nan 0.000 0.450 142 Q N -1.493 118.351 119.800 0.073 0.000 2.297 142 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 142 Q C 2.009 178.012 176.000 0.005 0.000 0.962 142 Q CA 1.324 57.143 55.803 0.026 0.000 0.879 142 Q CB -0.278 28.456 28.738 -0.005 0.000 0.947 142 Q HN 0.746 nan 8.270 nan 0.000 0.462 143 F N 0.060 119.911 119.950 -0.165 0.000 2.084 143 F HA -0.182 4.345 4.527 0.000 0.000 0.296 143 F C 1.559 177.178 175.800 -0.301 0.000 1.111 143 F CA 1.219 59.033 58.000 -0.310 0.000 1.224 143 F CB -0.319 38.355 39.000 -0.543 0.000 0.991 143 F HN -0.075 nan 8.300 nan 0.000 0.471 144 F N 0.530 120.463 119.950 -0.029 0.000 2.604 144 F HA 0.099 4.626 4.527 0.000 0.000 0.298 144 F C 2.356 178.083 175.800 -0.123 0.000 1.131 144 F CA 0.753 58.689 58.000 -0.108 0.000 1.457 144 F CB -1.058 38.016 39.000 0.123 0.000 1.095 144 F HN 0.122 nan 8.300 nan 0.000 0.574 145 A N -1.184 121.656 122.820 0.033 0.000 2.021 145 A HA -0.010 4.310 4.320 0.000 0.000 0.216 145 A C 1.425 178.965 177.584 -0.074 0.000 1.163 145 A CA 0.357 52.398 52.037 0.006 0.000 0.676 145 A CB -0.226 18.781 19.000 0.012 0.000 0.818 145 A HN 0.112 nan 8.150 nan 0.000 0.453 146 Q N 1.223 120.925 119.800 -0.163 0.000 3.184 146 Q HA 0.299 4.639 4.340 0.000 0.000 0.288 146 Q C -0.753 175.159 176.000 -0.147 0.000 1.412 146 Q CA 0.424 56.113 55.803 -0.189 0.000 0.991 146 Q CB -0.255 28.344 28.738 -0.232 0.000 1.688 146 Q HN 0.533 nan 8.270 nan 0.000 0.554 147 R N 0.403 120.882 120.500 -0.035 0.000 2.663 147 R HA 0.396 4.736 4.340 0.000 0.000 0.267 147 R C -2.926 173.403 176.300 0.048 0.000 1.038 147 R CA -2.015 54.103 56.100 0.029 0.000 0.886 147 R CB 1.507 31.766 30.300 -0.068 0.000 1.249 147 R HN 0.047 nan 8.270 nan 0.000 0.463 148 P HA 0.078 nan 4.420 nan 0.000 0.271 148 P C -0.857 176.429 177.300 -0.024 0.000 1.226 148 P CA -0.014 62.995 63.100 -0.152 0.000 0.765 148 P CB 0.806 32.284 31.700 -0.369 0.000 0.835 149 Q N 1.312 121.139 119.800 0.045 0.000 2.552 149 Q HA 0.673 5.013 4.340 0.000 0.000 0.289 149 Q C -1.090 175.001 176.000 0.151 0.000 1.097 149 Q CA -0.930 54.926 55.803 0.088 0.000 0.812 149 Q CB 2.465 31.256 28.738 0.088 0.000 1.460 149 Q HN 0.096 nan 8.270 nan 0.000 0.452 150 V N 1.424 121.424 119.914 0.143 0.000 2.569 150 V HA 0.107 4.227 4.120 0.000 0.000 0.301 150 V C 0.983 177.152 176.094 0.124 0.000 1.044 150 V CA -0.327 62.066 62.300 0.156 0.000 0.874 150 V CB 1.839 33.757 31.823 0.158 0.000 1.002 150 V HN 0.791 nan 8.190 nan 0.000 0.424 151 Q N 2.404 122.292 119.800 0.148 0.000 2.173 151 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 151 Q C 1.511 177.559 176.000 0.081 0.000 0.989 151 Q CA 2.631 58.516 55.803 0.138 0.000 0.872 151 Q CB 0.300 29.157 28.738 0.199 0.000 0.909 151 Q HN 0.885 nan 8.270 nan 0.000 0.420 152 E N -0.144 120.092 120.200 0.061 0.000 2.085 152 E HA -0.199 4.151 4.350 0.000 0.000 0.194 152 E C 1.843 178.463 176.600 0.033 0.000 0.994 152 E CA 1.277 57.701 56.400 0.041 0.000 0.801 152 E CB -0.166 29.553 29.700 0.032 0.000 0.743 152 E HN 0.250 nan 8.360 nan 0.000 0.453 153 R N 0.204 120.729 120.500 0.041 0.000 2.119 153 R HA -0.046 4.294 4.340 0.000 0.000 0.222 153 R C 2.148 178.457 176.300 0.015 0.000 1.088 153 R CA 0.560 56.677 56.100 0.028 0.000 0.984 153 R CB -0.153 30.172 30.300 0.042 0.000 0.884 153 R HN 0.208 nan 8.270 nan 0.000 0.447 154 L N 0.963 122.208 121.223 0.036 0.000 2.017 154 L HA -0.126 4.214 4.340 0.000 0.000 0.208 154 L C 1.861 178.729 176.870 -0.002 0.000 1.073 154 L CA 2.124 56.984 54.840 0.033 0.000 0.745 154 L CB -0.697 41.403 42.059 0.067 0.000 0.894 154 L HN 0.139 nan 8.230 nan 0.000 0.432 155 T N -0.710 113.850 114.554 0.010 0.000 2.635 155 T HA -0.228 4.122 4.350 0.000 0.000 0.267 155 T C 1.828 176.506 174.700 -0.037 0.000 1.040 155 T CA 1.654 63.754 62.100 -0.000 0.000 1.156 155 T CB -0.365 68.512 68.868 0.015 0.000 0.863 155 T HN 0.412 nan 8.240 nan 0.000 0.430 156 Q N 1.192 120.969 119.800 -0.039 0.000 2.084 156 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 156 Q C 2.569 178.497 176.000 -0.120 0.000 0.978 156 Q CA 1.386 57.153 55.803 -0.059 0.000 0.844 156 Q CB -0.412 28.305 28.738 -0.036 0.000 0.898 156 Q HN 0.695 nan 8.270 nan 0.000 0.426 157 Q N 0.161 119.855 119.800 -0.177 0.000 2.061 157 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 157 Q C 2.278 177.950 176.000 -0.548 0.000 0.984 157 Q CA 1.095 56.661 55.803 -0.395 0.000 0.846 157 Q CB -0.255 28.179 28.738 -0.507 0.000 0.902 157 Q HN 0.375 nan 8.270 nan 0.000 0.421 158 I N 0.555 120.909 120.570 -0.361 0.000 2.179 158 I HA -0.289 3.881 4.170 0.000 0.000 0.242 158 I C 2.319 178.367 176.117 -0.115 0.000 1.088 158 I CA 0.627 61.813 61.300 -0.189 0.000 1.357 158 I CB -0.335 37.651 38.000 -0.023 0.000 1.051 158 I HN 0.185 nan 8.210 nan 0.000 0.409 159 L N 1.048 122.208 121.223 -0.105 0.000 1.944 159 L HA -0.254 4.086 4.340 0.000 0.000 0.218 159 L C 2.413 179.244 176.870 -0.065 0.000 1.075 159 L CA 2.071 56.865 54.840 -0.077 0.000 0.767 159 L CB -0.728 41.287 42.059 -0.073 0.000 0.890 159 L HN 0.075 nan 8.230 nan 0.000 0.434 160 I N 0.450 120.974 120.570 -0.076 0.000 2.087 160 I HA -0.377 3.793 4.170 0.000 0.000 0.240 160 I C 2.784 178.887 176.117 -0.023 0.000 1.054 160 I CA 1.906 63.176 61.300 -0.049 0.000 1.311 160 I CB -2.183 35.785 38.000 -0.054 0.000 1.024 160 I HN 0.474 nan 8.210 nan 0.000 0.402 161 A N 0.773 123.570 122.820 -0.038 0.000 1.927 161 A HA -0.225 4.095 4.320 0.000 0.000 0.220 161 A C 2.464 180.113 177.584 0.109 0.000 1.185 161 A CA 1.930 54.030 52.037 0.105 0.000 0.639 161 A CB -0.938 18.209 19.000 0.244 0.000 0.820 161 A HN 0.469 nan 8.150 nan 0.000 0.451 162 L N -1.795 119.455 121.223 0.045 0.000 2.044 162 L HA -0.188 4.152 4.340 0.000 0.000 0.205 162 L C 2.869 179.729 176.870 -0.017 0.000 1.075 162 L CA 1.497 56.339 54.840 0.003 0.000 0.747 162 L CB -0.645 41.388 42.059 -0.042 0.000 0.903 162 L HN 0.467 nan 8.230 nan 0.000 0.435 163 Q N -0.572 119.221 119.800 -0.011 0.000 2.173 163 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 163 Q C 2.044 178.046 176.000 0.004 0.000 0.989 163 Q CA 2.403 58.206 55.803 0.000 0.000 0.872 163 Q CB -0.075 28.663 28.738 0.001 0.000 0.909 163 Q HN 0.506 nan 8.270 nan 0.000 0.420 164 T N 0.542 115.101 114.554 0.009 0.000 2.668 164 T HA -0.064 4.286 4.350 0.000 0.000 0.258 164 T C 1.798 176.503 174.700 0.010 0.000 1.051 164 T CA 0.822 62.928 62.100 0.009 0.000 1.155 164 T CB -0.321 68.555 68.868 0.012 0.000 0.864 164 T HN 0.197 nan 8.240 nan 0.000 0.413 165 L N 0.669 121.907 121.223 0.026 0.000 2.089 165 L HA -0.137 4.203 4.340 0.000 0.000 0.213 165 L C 2.315 179.182 176.870 -0.004 0.000 1.079 165 L CA 1.354 56.209 54.840 0.025 0.000 0.758 165 L CB -0.563 41.533 42.059 0.061 0.000 0.891 165 L HN 0.285 nan 8.230 nan 0.000 0.433 166 L N -1.398 119.807 121.223 -0.030 0.000 2.446 166 L HA 0.148 4.488 4.340 0.000 0.000 0.219 166 L C 1.552 178.425 176.870 0.005 0.000 1.116 166 L CA 0.597 55.413 54.840 -0.039 0.000 0.844 166 L CB -0.290 41.698 42.059 -0.118 0.000 0.970 166 L HN 0.470 nan 8.230 nan 0.000 0.457 167 G N 0.503 109.309 108.800 0.010 0.000 2.141 167 G HA2 -0.233 3.728 3.960 0.000 0.000 0.242 167 G HA3 -0.233 3.728 3.960 0.000 0.000 0.242 167 G C 0.182 175.100 174.900 0.031 0.000 0.982 167 G CA 0.317 45.428 45.100 0.019 0.000 0.662 167 G HN 0.327 nan 8.290 nan 0.000 0.527 168 T N -0.846 113.733 114.554 0.042 0.000 2.888 168 T HA 0.610 4.960 4.350 0.000 0.000 0.288 168 T C 0.636 175.370 174.700 0.057 0.000 1.063 168 T CA -0.523 61.613 62.100 0.060 0.000 1.010 168 T CB 1.535 70.466 68.868 0.105 0.000 1.214 168 T HN -0.011 nan 8.240 nan 0.000 0.533 169 N N 0.543 119.281 118.700 0.064 0.000 2.197 169 N HA 0.050 4.790 4.740 0.000 0.000 0.201 169 N C -0.350 175.232 175.510 0.120 0.000 1.148 169 N CA -0.029 53.059 53.050 0.064 0.000 0.883 169 N CB 0.267 38.779 38.487 0.042 0.000 1.012 169 N HN 0.384 nan 8.380 nan 0.000 0.507 170 N N 1.786 120.579 118.700 0.155 0.000 2.819 170 N HA 0.113 4.853 4.740 0.000 0.000 0.284 170 N C -0.582 175.216 175.510 0.481 0.000 1.196 170 N CA 0.309 53.527 53.050 0.280 0.000 1.114 170 N CB 0.592 39.157 38.487 0.131 0.000 1.437 170 N HN -0.074 nan 8.380 nan 0.000 0.518 171 V N -0.332 119.785 119.914 0.339 0.000 3.114 171 V HA 0.889 5.009 4.120 0.000 0.000 0.308 171 V C -0.551 175.252 176.094 -0.486 0.000 1.168 171 V CA -1.110 61.194 62.300 0.007 0.000 1.015 171 V CB 2.177 34.002 31.823 0.004 0.000 1.050 171 V HN 0.414 nan 8.190 nan 0.000 0.433 172 A N 1.731 124.067 122.820 -0.808 0.000 2.547 172 A HA 0.912 5.232 4.320 0.000 0.000 0.297 172 A C -1.697 175.575 177.584 -0.519 0.000 1.056 172 A CA -0.526 50.897 52.037 -1.024 0.000 0.688 172 A CB 2.102 19.693 19.000 -2.348 0.000 1.282 172 A HN 0.877 nan 8.150 nan 0.000 0.400 173 V N 0.994 120.764 119.914 -0.241 0.000 2.686 173 V HA 0.758 4.878 4.120 0.000 0.000 0.306 173 V C -0.084 176.069 176.094 0.098 0.000 1.065 173 V CA -0.453 61.845 62.300 -0.004 0.000 0.894 173 V CB 1.892 33.702 31.823 -0.022 0.000 1.004 173 V HN 1.032 nan 8.190 nan 0.000 0.424 174 S N 4.886 120.695 115.700 0.181 0.000 2.526 174 S HA 0.866 5.336 4.470 0.000 0.000 0.293 174 S C -1.122 173.519 174.600 0.069 0.000 1.092 174 S CA -0.483 57.797 58.200 0.133 0.000 0.980 174 S CB 1.159 64.444 63.200 0.141 0.000 1.048 174 S HN 0.575 nan 8.310 nan 0.000 0.483 175 I N 2.987 123.584 120.570 0.045 0.000 2.534 175 I HA 0.360 4.530 4.170 0.000 0.000 0.288 175 I C -1.428 174.698 176.117 0.014 0.000 1.077 175 I CA -0.585 60.731 61.300 0.027 0.000 1.051 175 I CB 2.267 40.286 38.000 0.031 0.000 1.234 175 I HN 0.601 nan 8.210 nan 0.000 0.425 176 D N 5.270 125.667 120.400 -0.005 0.000 2.492 176 D HA 0.798 5.438 4.640 0.000 0.000 0.248 176 D C -1.014 175.262 176.300 -0.039 0.000 1.101 176 D CA -0.112 53.879 54.000 -0.015 0.000 0.840 176 D CB 1.707 42.495 40.800 -0.020 0.000 1.209 176 D HN 0.711 nan 8.370 nan 0.000 0.524 177 A N 2.301 125.085 122.820 -0.060 0.000 2.602 177 A HA 0.669 4.989 4.320 0.000 0.000 0.290 177 A C -1.590 175.882 177.584 -0.187 0.000 1.114 177 A CA -0.681 51.277 52.037 -0.132 0.000 0.683 177 A CB 1.533 20.420 19.000 -0.189 0.000 1.281 177 A HN 0.376 nan 8.150 nan 0.000 0.416 178 V N 2.199 121.968 119.914 -0.241 0.000 2.417 178 V HA 0.395 4.515 4.120 0.000 0.000 0.291 178 V C -0.686 175.172 176.094 -0.393 0.000 1.024 178 V CA -0.551 61.586 62.300 -0.272 0.000 0.861 178 V CB 1.386 33.051 31.823 -0.263 0.000 0.985 178 V HN 0.827 nan 8.190 nan 0.000 0.436 179 H N 4.856 123.817 119.070 -0.182 0.000 2.556 179 H HA 0.230 4.786 4.556 0.000 0.000 0.310 179 H C -0.058 175.134 175.328 -0.227 0.000 1.057 179 H CA -0.123 55.851 56.048 -0.123 0.000 1.264 179 H CB 1.120 30.846 29.762 -0.059 0.000 1.404 179 H HN 0.668 nan 8.280 nan 0.000 0.462 180 Y N 1.053 121.394 120.300 0.069 0.000 2.574 180 Y HA -0.181 4.369 4.550 0.000 0.000 0.294 180 Y C 2.540 178.441 175.900 0.001 0.000 1.142 180 Y CA 0.792 58.910 58.100 0.030 0.000 1.314 180 Y CB 0.058 38.528 38.460 0.017 0.000 0.991 180 Y HN 0.649 nan 8.280 nan 0.000 0.555 181 C N -3.282 116.055 119.300 0.062 0.000 2.626 181 C HA 0.218 4.678 4.460 0.000 0.000 0.266 181 C C 1.806 176.726 174.990 -0.117 0.000 1.317 181 C CA -0.217 58.726 59.018 -0.125 0.000 1.716 181 C CB -1.373 26.148 27.740 -0.365 0.000 1.819 181 C HN 0.237 nan 8.230 nan 0.000 0.578 182 V N 0.522 120.405 119.914 -0.051 0.000 3.212 182 V HA 0.066 4.186 4.120 0.000 0.000 0.244 182 V C 2.641 178.697 176.094 -0.062 0.000 1.151 182 V CA 1.412 63.678 62.300 -0.056 0.000 1.119 182 V CB -0.329 31.473 31.823 -0.034 0.000 0.838 182 V HN 0.540 nan 8.190 nan 0.000 0.470 183 K N 1.158 121.500 120.400 -0.096 0.000 2.063 183 K HA 0.115 4.435 4.320 0.000 0.000 0.204 183 K C 1.987 178.594 176.600 0.011 0.000 1.039 183 K CA 1.193 57.423 56.287 -0.095 0.000 0.957 183 K CB -0.182 32.150 32.500 -0.280 0.000 0.764 183 K HN 0.323 nan 8.250 nan 0.000 0.447 184 A N 1.598 124.479 122.820 0.103 0.000 2.206 184 A HA -0.004 4.316 4.320 0.000 0.000 0.211 184 A C 0.692 178.312 177.584 0.060 0.000 1.158 184 A CA 0.298 52.416 52.037 0.134 0.000 0.761 184 A CB -0.173 18.964 19.000 0.229 0.000 0.801 184 A HN 0.397 nan 8.150 nan 0.000 0.473 185 R N -2.930 117.581 120.500 0.019 0.000 2.709 185 R HA 0.464 4.804 4.340 0.000 0.000 0.270 185 R C 0.258 176.539 176.300 -0.031 0.000 1.038 185 R CA 0.476 56.573 56.100 -0.005 0.000 0.872 185 R CB -0.296 29.999 30.300 -0.009 0.000 1.259 185 R HN 1.357 nan 8.270 nan 0.000 0.473 186 G N 2.126 110.914 108.800 -0.020 0.000 2.596 186 G HA2 -0.324 3.636 3.960 0.000 0.000 0.258 186 G HA3 -0.324 3.636 3.960 0.000 0.000 0.258 186 G C 0.619 175.511 174.900 -0.013 0.000 1.207 186 G CA 0.275 45.363 45.100 -0.020 0.000 0.954 186 G HN 0.724 nan 8.290 nan 0.000 0.551 187 I N 2.321 122.880 120.570 -0.018 0.000 2.614 187 I HA 0.166 4.336 4.170 0.000 0.000 0.258 187 I C 1.740 177.849 176.117 -0.013 0.000 1.189 187 I CA 1.860 63.151 61.300 -0.014 0.000 1.462 187 I CB -0.427 37.562 38.000 -0.018 0.000 1.092 187 I HN 0.566 nan 8.210 nan 0.000 0.442 188 R N 1.041 121.531 120.500 -0.016 0.000 3.525 188 R HA -0.213 4.127 4.340 0.000 0.000 0.276 188 R C -0.179 176.112 176.300 -0.015 0.000 1.116 188 R CA 0.757 56.851 56.100 -0.011 0.000 0.745 188 R CB -2.192 28.108 30.300 -0.000 0.000 1.185 188 R HN 0.454 nan 8.270 nan 0.000 0.454 189 D N -0.002 120.383 120.400 -0.026 0.000 2.346 189 D HA 0.179 4.819 4.640 0.000 0.000 0.260 189 D C 0.997 177.274 176.300 -0.038 0.000 1.252 189 D CA 0.718 54.702 54.000 -0.027 0.000 0.895 189 D CB 0.908 41.691 40.800 -0.029 0.000 1.097 189 D HN 0.391 nan 8.370 nan 0.000 0.489 190 A N 3.010 125.815 122.820 -0.025 0.000 2.206 190 A HA -0.063 4.257 4.320 0.000 0.000 0.211 190 A C 1.758 179.323 177.584 -0.032 0.000 1.158 190 A CA 1.379 53.401 52.037 -0.026 0.000 0.761 190 A CB -0.019 18.978 19.000 -0.006 0.000 0.801 190 A HN 0.643 nan 8.150 nan 0.000 0.473 191 T N -3.145 111.392 114.554 -0.030 0.000 3.019 191 T HA 0.140 4.490 4.350 0.000 0.000 0.247 191 T C 1.201 175.884 174.700 -0.029 0.000 0.992 191 T CA 0.610 62.695 62.100 -0.025 0.000 1.036 191 T CB -0.870 67.990 68.868 -0.014 0.000 1.063 191 T HN 0.541 nan 8.240 nan 0.000 0.476 192 S N 1.710 117.392 115.700 -0.029 0.000 2.569 192 S HA 0.626 5.096 4.470 0.000 0.000 0.274 192 S C 0.063 174.647 174.600 -0.027 0.000 1.353 192 S CA -0.351 57.836 58.200 -0.022 0.000 1.023 192 S CB 0.534 63.724 63.200 -0.017 0.000 0.876 192 S HN 1.064 nan 8.310 nan 0.000 0.540 193 A N 1.370 124.183 122.820 -0.011 0.000 2.569 193 A HA 0.793 5.113 4.320 0.000 0.000 0.290 193 A C -0.469 177.128 177.584 0.021 0.000 1.136 193 A CA -0.948 51.085 52.037 -0.007 0.000 0.710 193 A CB 1.438 20.427 19.000 -0.019 0.000 1.303 193 A HN 0.865 nan 8.150 nan 0.000 0.413 194 T N 1.488 116.067 114.554 0.042 0.000 2.824 194 T HA 0.634 4.984 4.350 0.000 0.000 0.282 194 T C -0.699 174.028 174.700 0.044 0.000 0.993 194 T CA -0.235 61.902 62.100 0.063 0.000 0.967 194 T CB 1.462 70.414 68.868 0.140 0.000 0.960 194 T HN 0.596 nan 8.240 nan 0.000 0.441 195 T N 3.160 117.734 114.554 0.033 0.000 2.770 195 T HA 0.655 5.005 4.350 0.000 0.000 0.283 195 T C 0.176 174.898 174.700 0.037 0.000 0.988 195 T CA -0.815 61.302 62.100 0.028 0.000 0.957 195 T CB 1.067 69.943 68.868 0.015 0.000 0.930 195 T HN 0.765 nan 8.240 nan 0.000 0.443 196 T N -0.195 114.385 114.554 0.043 0.000 2.887 196 T HA 0.836 5.186 4.350 0.000 0.000 0.288 196 T C -0.375 174.354 174.700 0.049 0.000 1.021 196 T CA -0.913 61.214 62.100 0.045 0.000 1.000 196 T CB 1.784 70.680 68.868 0.048 0.000 1.034 196 T HN 0.630 nan 8.240 nan 0.000 0.467 197 T N -0.965 113.619 114.554 0.050 0.000 2.952 197 T HA 0.673 5.023 4.350 0.000 0.000 0.305 197 T C -0.890 173.827 174.700 0.028 0.000 1.064 197 T CA -0.816 61.322 62.100 0.062 0.000 1.008 197 T CB 1.590 70.521 68.868 0.106 0.000 1.078 197 T HN 0.584 nan 8.240 nan 0.000 0.459 198 S N 2.698 118.395 115.700 -0.005 0.000 2.707 198 S HA 0.518 4.988 4.470 0.000 0.000 0.312 198 S C -0.390 174.155 174.600 -0.092 0.000 1.116 198 S CA -0.810 57.370 58.200 -0.034 0.000 1.078 198 S CB 0.413 63.591 63.200 -0.037 0.000 0.997 198 S HN 0.669 nan 8.310 nan 0.000 0.477 199 L N 3.158 124.340 121.223 -0.069 0.000 2.264 199 L HA 0.650 4.990 4.340 0.000 0.000 0.289 199 L C 0.946 177.801 176.870 -0.025 0.000 1.044 199 L CA -0.469 54.314 54.840 -0.095 0.000 0.807 199 L CB 1.003 43.049 42.059 -0.021 0.000 1.192 199 L HN 0.718 nan 8.230 nan 0.000 0.425 200 G N 1.115 109.908 108.800 -0.011 0.000 2.552 200 G HA2 0.585 4.545 3.960 0.000 0.000 0.318 200 G HA3 0.585 4.545 3.960 0.000 0.000 0.318 200 G C 0.432 175.438 174.900 0.176 0.000 1.240 200 G CA -0.031 45.109 45.100 0.066 0.000 1.002 200 G HN 0.863 nan 8.290 nan 0.000 0.493 201 G N -0.631 108.238 108.800 0.115 0.000 2.616 201 G HA2 -0.319 3.641 3.960 0.000 0.000 0.361 201 G HA3 -0.319 3.641 3.960 0.000 0.000 0.361 201 G C 1.338 176.245 174.900 0.012 0.000 1.361 201 G CA 0.828 45.970 45.100 0.069 0.000 0.969 201 G HN 0.996 nan 8.290 nan 0.000 0.528 202 L N -0.220 120.939 121.223 -0.108 0.000 2.353 202 L HA 0.019 4.359 4.340 0.000 0.000 0.220 202 L C 2.771 179.532 176.870 -0.181 0.000 1.133 202 L CA 0.936 55.667 54.840 -0.181 0.000 0.798 202 L CB -0.395 41.492 42.059 -0.286 0.000 0.922 202 L HN 0.406 nan 8.230 nan 0.000 0.445 203 F N 0.022 119.933 119.950 -0.065 0.000 2.234 203 F HA -0.177 4.350 4.527 0.000 0.000 0.299 203 F C 2.564 178.319 175.800 -0.074 0.000 1.087 203 F CA 1.344 59.288 58.000 -0.093 0.000 1.340 203 F CB -0.252 38.636 39.000 -0.187 0.000 1.031 203 F HN -0.023 nan 8.300 nan 0.000 0.500 204 K N -0.171 120.298 120.400 0.116 0.000 2.244 204 K HA -0.040 4.280 4.320 0.000 0.000 0.200 204 K C 2.235 178.843 176.600 0.014 0.000 1.052 204 K CA 1.024 57.344 56.287 0.054 0.000 0.980 204 K CB 0.062 32.586 32.500 0.041 0.000 0.838 204 K HN 0.241 nan 8.250 nan 0.000 0.481 205 S N -0.296 115.403 115.700 -0.002 0.000 2.371 205 S HA -0.019 4.451 4.470 0.000 0.000 0.221 205 S C 1.203 175.778 174.600 -0.042 0.000 1.036 205 S CA 0.216 58.402 58.200 -0.023 0.000 0.965 205 S CB -0.114 63.070 63.200 -0.025 0.000 0.845 205 S HN 0.103 nan 8.310 nan 0.000 0.475 206 S N 1.788 117.452 115.700 -0.061 0.000 2.416 206 S HA 0.231 4.701 4.470 0.000 0.000 0.302 206 S C 0.934 175.485 174.600 -0.082 0.000 1.120 206 S CA -0.540 57.616 58.200 -0.074 0.000 1.067 206 S CB 0.753 63.893 63.200 -0.099 0.000 1.057 206 S HN 0.370 nan 8.310 nan 0.000 0.518 207 Q N 4.735 124.479 119.800 -0.093 0.000 2.248 207 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 207 Q C 1.602 177.503 176.000 -0.165 0.000 0.984 207 Q CA 2.420 58.126 55.803 -0.163 0.000 0.875 207 Q CB -0.415 28.244 28.738 -0.133 0.000 0.910 207 Q HN 0.910 nan 8.270 nan 0.000 0.433 208 N N -1.828 116.828 118.700 -0.072 0.000 2.148 208 N HA -0.090 4.650 4.740 0.000 0.000 0.186 208 N C 1.375 176.892 175.510 0.012 0.000 1.031 208 N CA 2.123 55.163 53.050 -0.016 0.000 0.848 208 N CB -0.526 37.954 38.487 -0.011 0.000 1.005 208 N HN 0.159 nan 8.380 nan 0.000 0.427 209 T N 0.250 114.786 114.554 -0.030 0.000 2.833 209 T HA -0.107 4.243 4.350 0.000 0.000 0.269 209 T C 1.776 176.548 174.700 0.120 0.000 1.054 209 T CA 0.905 62.989 62.100 -0.027 0.000 1.135 209 T CB -0.289 68.441 68.868 -0.230 0.000 0.869 209 T HN 0.288 nan 8.240 nan 0.000 0.466 210 R N 0.445 120.997 120.500 0.087 0.000 2.080 210 R HA -0.153 4.187 4.340 0.000 0.000 0.236 210 R C 2.207 178.674 176.300 0.279 0.000 1.137 210 R CA 1.844 58.048 56.100 0.173 0.000 0.943 210 R CB -0.375 29.919 30.300 -0.010 0.000 0.846 210 R HN 0.595 nan 8.270 nan 0.000 0.431 211 H N -0.542 118.620 119.070 0.152 0.000 2.389 211 H HA -0.049 4.507 4.556 0.000 0.000 0.299 211 H C 2.045 177.451 175.328 0.130 0.000 1.081 211 H CA 1.163 57.285 56.048 0.123 0.000 1.345 211 H CB 0.209 30.015 29.762 0.074 0.000 1.393 211 H HN 0.432 nan 8.280 nan 0.000 0.520 212 E N 0.421 120.781 120.200 0.266 0.000 2.038 212 E HA -0.218 4.132 4.350 0.000 0.000 0.195 212 E C 1.820 178.560 176.600 0.232 0.000 1.000 212 E CA 1.291 57.813 56.400 0.204 0.000 0.803 212 E CB -0.155 29.652 29.700 0.179 0.000 0.750 212 E HN 0.361 nan 8.360 nan 0.000 0.448 213 F N 1.380 121.445 119.950 0.191 0.000 2.102 213 F HA -0.172 4.355 4.527 0.000 0.000 0.298 213 F C 1.961 177.821 175.800 0.099 0.000 1.105 213 F CA 1.323 59.426 58.000 0.171 0.000 1.239 213 F CB -0.142 38.996 39.000 0.230 0.000 0.991 213 F HN -0.081 nan 8.300 nan 0.000 0.474 214 L N 0.056 121.396 121.223 0.195 0.000 2.191 214 L HA -0.192 4.148 4.340 0.000 0.000 0.212 214 L C 2.696 179.518 176.870 -0.081 0.000 1.103 214 L CA 1.360 56.222 54.840 0.036 0.000 0.769 214 L CB -0.719 41.464 42.059 0.207 0.000 0.908 214 L HN 0.181 nan 8.230 nan 0.000 0.438 215 R N 0.756 121.242 120.500 -0.023 0.000 2.066 215 R HA -0.129 4.211 4.340 0.000 0.000 0.232 215 R C 2.124 178.356 176.300 -0.114 0.000 1.131 215 R CA 1.401 57.469 56.100 -0.052 0.000 0.955 215 R CB -0.189 30.114 30.300 0.005 0.000 0.851 215 R HN 0.296 nan 8.270 nan 0.000 0.432 216 A N 0.829 123.576 122.820 -0.122 0.000 2.239 216 A HA 0.110 4.430 4.320 0.000 0.000 0.209 216 A C 0.625 177.953 177.584 -0.426 0.000 1.171 216 A CA 0.219 52.187 52.037 -0.115 0.000 0.768 216 A CB -0.040 18.961 19.000 0.001 0.000 0.790 216 A HN 0.126 nan 8.150 nan 0.000 0.478 217 V N -0.619 118.997 119.914 -0.498 0.000 2.785 217 V HA 0.493 4.613 4.120 0.000 0.000 0.300 217 V C 0.753 176.542 176.094 -0.507 0.000 1.062 217 V CA -0.496 61.491 62.300 -0.522 0.000 1.029 217 V CB 1.014 32.585 31.823 -0.419 0.000 1.024 217 V HN 0.698 nan 8.190 nan 0.000 0.477 218 R N 2.549 122.806 120.500 -0.405 0.000 2.872 218 R HA -0.137 4.203 4.340 0.000 0.000 0.287 218 R C -0.811 175.319 176.300 -0.283 0.000 0.969 218 R CA 0.262 56.209 56.100 -0.257 0.000 0.653 218 R CB -2.293 27.906 30.300 -0.167 0.000 1.565 218 R HN 0.861 nan 8.270 nan 0.000 0.432 219 H N 2.743 121.805 119.070 -0.014 0.000 2.482 219 H HA 0.119 4.675 4.556 0.000 0.000 0.231 219 H C 0.022 175.374 175.328 0.041 0.000 1.612 219 H CA -0.500 55.553 56.048 0.008 0.000 1.279 219 H CB 0.217 29.970 29.762 -0.015 0.000 1.562 219 H HN 0.309 nan 8.280 nan 0.000 0.553 220 H N 3.939 123.043 119.070 0.057 0.000 3.596 220 H HA -0.080 4.476 4.556 0.000 0.000 0.231 220 H C -0.236 175.114 175.328 0.037 0.000 1.234 220 H CA 0.517 56.583 56.048 0.031 0.000 1.498 220 H CB -0.686 29.081 29.762 0.009 0.000 1.668 220 H HN 0.672 nan 8.280 nan 0.000 0.555 221 N N 0.000 118.723 118.700 0.039 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.083 53.050 0.056 0.000 0.885 221 N CB 0.000 38.547 38.487 0.100 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667