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 1vh1_1_D DATA FIRST_RESID 2 DATA SEQUENCE SFVVIIPARY ASTRLPGKPL VDINGKPXIV HVLERARESG AERIIVATDH DATA SEQUENCE EDVARAVEAA GGEVCXTXXX XXSGTERLAE VVEKCAFSDD TVIVNVQGDE DATA SEQUENCE PXIPATIIRQ VADNLAQRQV GXATLAVPIH NAEEAFNPNA VKVVLDAEGY DATA SEQUENCE ALYFSRATIP WDRDRFAEGL ETVGDNFLRH LGIYGYRAGF IRRYVNWQPS DATA SEQUENCE PLEHIEXLEQ LRVLWYGEKI HVAVAQEVPG TGVDTPEDLE RVRAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.727 174.600 0.211 0.000 1.055 2 S CA 0.000 58.267 58.200 0.111 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 F N 1.942 121.872 119.950 -0.032 0.000 2.693 3 F HA 0.855 5.382 4.527 0.000 0.000 0.309 3 F C -1.864 173.893 175.800 -0.071 0.000 1.129 3 F CA -1.023 56.943 58.000 -0.057 0.000 0.948 3 F CB 0.852 39.825 39.000 -0.046 0.000 1.315 3 F HN 0.333 nan 8.300 nan 0.000 0.447 4 V N 2.544 122.452 119.914 -0.011 0.000 2.628 4 V HA 0.666 4.786 4.120 0.000 0.000 0.306 4 V C -0.731 175.377 176.094 0.024 0.000 1.045 4 V CA -0.887 61.333 62.300 -0.133 0.000 0.905 4 V CB 1.842 33.460 31.823 -0.341 0.000 0.997 4 V HN 0.776 nan 8.190 nan 0.000 0.436 5 V N 5.932 125.855 119.914 0.015 0.000 2.483 5 V HA 0.533 4.653 4.120 0.000 0.000 0.295 5 V C -0.277 175.869 176.094 0.088 0.000 1.035 5 V CA -0.403 61.954 62.300 0.095 0.000 0.896 5 V CB 1.775 33.658 31.823 0.101 0.000 0.986 5 V HN 0.648 nan 8.190 nan 0.000 0.447 6 I N 5.736 126.373 120.570 0.111 0.000 2.406 6 I HA 0.498 4.668 4.170 0.000 0.000 0.290 6 I C -0.697 175.485 176.117 0.107 0.000 0.999 6 I CA -0.372 61.004 61.300 0.125 0.000 1.124 6 I CB 1.881 39.974 38.000 0.155 0.000 1.289 6 I HN 0.424 nan 8.210 nan 0.000 0.441 7 I N 8.028 128.654 120.570 0.093 0.000 2.405 7 I HA 0.312 4.482 4.170 0.000 0.000 0.280 7 I C -2.395 173.767 176.117 0.075 0.000 1.027 7 I CA -2.014 59.333 61.300 0.079 0.000 1.161 7 I CB 1.130 39.170 38.000 0.067 0.000 1.300 7 I HN 0.204 nan 8.210 nan 0.000 0.463 8 P HA 0.120 nan 4.420 nan 0.000 0.271 8 P C -0.580 176.757 177.300 0.061 0.000 1.226 8 P CA -0.146 62.995 63.100 0.070 0.000 0.765 8 P CB 0.897 32.639 31.700 0.070 0.000 0.835 9 A N 2.938 125.795 122.820 0.062 0.000 2.316 9 A HA 0.626 4.946 4.320 0.000 0.000 0.324 9 A C 0.557 178.176 177.584 0.059 0.000 1.375 9 A CA -0.682 51.390 52.037 0.057 0.000 0.882 9 A CB 0.047 19.086 19.000 0.065 0.000 1.152 9 A HN 0.518 nan 8.150 nan 0.000 0.512 10 R N 1.451 121.977 120.500 0.042 0.000 2.196 10 R HA 0.430 4.770 4.340 0.000 0.000 0.340 10 R C 0.296 176.606 176.300 0.016 0.000 1.043 10 R CA -0.337 55.788 56.100 0.042 0.000 0.883 10 R CB -0.523 29.797 30.300 0.034 0.000 1.078 10 R HN 0.905 nan 8.270 nan 0.000 0.462 11 Y N 2.773 122.977 120.300 -0.159 0.000 2.163 11 Y HA 0.192 4.742 4.550 0.000 0.000 0.288 11 Y C 1.688 177.505 175.900 -0.139 0.000 1.136 11 Y CA 1.476 59.413 58.100 -0.272 0.000 1.147 11 Y CB 0.063 38.087 38.460 -0.727 0.000 0.987 11 Y HN 0.866 nan 8.280 nan 0.000 0.509 12 A N 0.242 123.102 122.820 0.066 0.000 2.561 12 A HA 0.348 4.668 4.320 0.000 0.000 0.234 12 A C 0.164 177.736 177.584 -0.020 0.000 1.055 12 A CA 1.018 53.082 52.037 0.045 0.000 0.756 12 A CB -0.314 18.732 19.000 0.077 0.000 0.986 12 A HN 0.377 nan 8.150 nan 0.000 0.505 13 S N 1.100 116.785 115.700 -0.025 0.000 2.484 13 S HA 0.203 4.673 4.470 0.000 0.000 0.330 13 S C 0.693 175.278 174.600 -0.025 0.000 0.882 13 S CA 0.098 58.279 58.200 -0.031 0.000 0.851 13 S CB -0.124 63.043 63.200 -0.054 0.000 1.146 13 S HN 0.885 nan 8.310 nan 0.000 0.466 14 T N 3.644 118.193 114.554 -0.008 0.000 2.597 14 T HA -0.166 4.184 4.350 0.000 0.000 0.267 14 T C 2.436 177.129 174.700 -0.012 0.000 1.053 14 T CA 2.489 64.586 62.100 -0.004 0.000 1.165 14 T CB -0.285 68.584 68.868 0.002 0.000 0.863 14 T HN 0.900 nan 8.240 nan 0.000 0.427 15 R N -0.346 120.145 120.500 -0.015 0.000 2.297 15 R HA 0.485 4.825 4.340 0.000 0.000 0.197 15 R C 0.500 176.783 176.300 -0.028 0.000 0.943 15 R CA 0.408 56.497 56.100 -0.018 0.000 1.038 15 R CB -0.320 29.971 30.300 -0.014 0.000 0.957 15 R HN 0.311 nan 8.270 nan 0.000 0.484 16 L N 1.011 122.210 121.223 -0.041 0.000 2.549 16 L HA 0.421 4.761 4.340 0.000 0.000 0.260 16 L C -2.939 173.871 176.870 -0.100 0.000 1.109 16 L CA -2.823 51.980 54.840 -0.061 0.000 0.900 16 L CB 2.387 44.412 42.059 -0.057 0.000 1.119 16 L HN -0.059 nan 8.230 nan 0.000 0.471 17 P HA 0.300 nan 4.420 nan 0.000 0.271 17 P C 0.747 177.873 177.300 -0.290 0.000 1.218 17 P CA 0.490 63.495 63.100 -0.159 0.000 0.780 17 P CB 0.832 32.481 31.700 -0.085 0.000 0.901 18 G N 2.833 111.270 108.800 -0.605 0.000 2.341 18 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 18 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 18 G C 1.003 175.588 174.900 -0.525 0.000 1.021 18 G CA 0.868 45.360 45.100 -1.013 0.000 0.905 18 G HN 0.763 nan 8.290 nan 0.000 0.508 19 K N -0.467 119.714 120.400 -0.365 0.000 2.074 19 K HA -0.115 4.205 4.320 0.000 0.000 0.209 19 K C 0.179 176.702 176.600 -0.129 0.000 1.048 19 K CA 1.745 57.920 56.287 -0.187 0.000 0.926 19 K CB -0.923 31.503 32.500 -0.124 0.000 0.713 19 K HN 0.421 nan 8.250 nan 0.000 0.444 20 P HA -0.162 nan 4.420 nan 0.000 0.216 20 P C 1.264 178.553 177.300 -0.019 0.000 1.150 20 P CA 1.296 64.374 63.100 -0.037 0.000 0.837 20 P CB -0.049 31.654 31.700 0.005 0.000 0.786 21 L N -1.167 120.030 121.223 -0.044 0.000 2.591 21 L HA 0.067 4.407 4.340 0.000 0.000 0.228 21 L C 0.811 177.669 176.870 -0.020 0.000 1.133 21 L CA -0.253 54.581 54.840 -0.009 0.000 0.880 21 L CB -0.257 41.820 42.059 0.030 0.000 1.033 21 L HN -0.228 nan 8.230 nan 0.000 0.450 22 V N 1.440 121.330 119.914 -0.040 0.000 2.644 22 V HA -0.184 3.936 4.120 0.000 0.000 0.305 22 V C 0.314 176.413 176.094 0.009 0.000 1.053 22 V CA 0.337 62.623 62.300 -0.024 0.000 1.186 22 V CB 0.698 32.502 31.823 -0.032 0.000 0.895 22 V HN 0.285 nan 8.190 nan 0.000 0.490 23 D N 5.042 125.449 120.400 0.012 0.000 2.308 23 D HA 0.374 5.014 4.640 0.000 0.000 0.251 23 D C -0.445 175.888 176.300 0.054 0.000 1.127 23 D CA -0.048 53.969 54.000 0.028 0.000 0.876 23 D CB 0.584 41.395 40.800 0.018 0.000 1.176 23 D HN 0.413 nan 8.370 nan 0.000 0.446 24 I N 3.627 124.261 120.570 0.108 0.000 2.495 24 I HA 0.204 4.374 4.170 0.000 0.000 0.277 24 I C -0.400 175.851 176.117 0.223 0.000 1.045 24 I CA -0.851 60.543 61.300 0.157 0.000 1.135 24 I CB 1.055 39.172 38.000 0.195 0.000 1.241 24 I HN 0.388 nan 8.210 nan 0.000 0.469 25 N N 5.096 123.863 118.700 0.112 0.000 2.725 25 N HA -0.211 4.529 4.740 0.000 0.000 0.251 25 N C 0.868 176.427 175.510 0.081 0.000 1.031 25 N CA 1.415 54.520 53.050 0.092 0.000 0.720 25 N CB -0.974 37.571 38.487 0.097 0.000 0.930 25 N HN 1.139 nan 8.380 nan 0.000 0.543 26 G N -1.605 107.224 108.800 0.048 0.000 2.254 26 G HA2 -0.295 3.666 3.960 0.000 0.000 0.225 26 G HA3 -0.295 3.666 3.960 0.000 0.000 0.225 26 G C -0.157 174.726 174.900 -0.028 0.000 1.003 26 G CA 0.503 45.609 45.100 0.011 0.000 0.622 26 G HN 0.769 nan 8.290 nan 0.000 0.507 27 K N 0.413 120.773 120.400 -0.065 0.000 2.482 27 K HA 0.701 5.021 4.320 0.000 0.000 0.257 27 K C -3.155 173.373 176.600 -0.119 0.000 0.969 27 K CA -2.210 53.987 56.287 -0.150 0.000 0.842 27 K CB 3.088 35.425 32.500 -0.273 0.000 1.359 27 K HN 0.056 nan 8.250 nan 0.000 0.441 31 V N 2.353 122.269 119.914 0.003 0.000 2.287 31 V HA -0.269 3.851 4.120 0.000 0.000 0.248 31 V C 2.409 178.492 176.094 -0.017 0.000 1.053 31 V CA 2.542 64.821 62.300 -0.035 0.000 1.027 31 V CB -1.043 30.721 31.823 -0.100 0.000 0.646 31 V HN 0.443 nan 8.190 nan 0.000 0.447 32 H N -0.258 118.817 119.070 0.008 0.000 2.352 32 H HA -0.125 4.431 4.556 0.000 0.000 0.299 32 H C 2.389 177.722 175.328 0.009 0.000 1.097 32 H CA 1.996 58.048 56.048 0.007 0.000 1.311 32 H CB -0.347 29.417 29.762 0.003 0.000 1.377 32 H HN 0.334 nan 8.280 nan 0.000 0.504 33 V N 1.339 121.336 119.914 0.138 0.000 2.343 33 V HA -0.223 3.897 4.120 0.000 0.000 0.247 33 V C 2.738 178.871 176.094 0.065 0.000 1.051 33 V CA 1.411 63.760 62.300 0.083 0.000 1.036 33 V CB -0.755 31.107 31.823 0.064 0.000 0.654 33 V HN 0.198 nan 8.190 nan 0.000 0.451 34 L N 0.569 121.824 121.223 0.054 0.000 2.042 34 L HA -0.192 4.148 4.340 0.000 0.000 0.210 34 L C 2.397 179.289 176.870 0.036 0.000 1.076 34 L CA 1.973 56.836 54.840 0.038 0.000 0.749 34 L CB -0.738 41.335 42.059 0.025 0.000 0.893 34 L HN 0.405 nan 8.230 nan 0.000 0.432 35 E N -0.676 119.550 120.200 0.043 0.000 2.031 35 E HA -0.227 4.124 4.350 0.000 0.000 0.193 35 E C 2.204 178.833 176.600 0.048 0.000 0.994 35 E CA 1.138 57.564 56.400 0.044 0.000 0.800 35 E CB -0.250 29.485 29.700 0.058 0.000 0.752 35 E HN 0.423 nan 8.360 nan 0.000 0.447 36 R N 0.681 121.216 120.500 0.059 0.000 2.115 36 R HA -0.183 4.157 4.340 0.000 0.000 0.239 36 R C 2.364 178.694 176.300 0.051 0.000 1.133 36 R CA 1.542 57.672 56.100 0.050 0.000 0.935 36 R CB -1.231 29.097 30.300 0.046 0.000 0.853 36 R HN 0.234 nan 8.270 nan 0.000 0.433 37 A N 1.839 124.691 122.820 0.053 0.000 1.948 37 A HA -0.198 4.122 4.320 0.000 0.000 0.220 37 A C 2.251 179.856 177.584 0.035 0.000 1.177 37 A CA 1.582 53.654 52.037 0.058 0.000 0.636 37 A CB -0.408 18.625 19.000 0.055 0.000 0.815 37 A HN 0.295 nan 8.150 nan 0.000 0.449 38 R N -0.261 120.251 120.500 0.021 0.000 2.092 38 R HA -0.130 4.210 4.340 0.000 0.000 0.231 38 R C 1.799 178.106 176.300 0.013 0.000 1.119 38 R CA 1.478 57.579 56.100 0.002 0.000 0.970 38 R CB -0.449 29.852 30.300 0.001 0.000 0.864 38 R HN 0.701 nan 8.270 nan 0.000 0.440 39 E N 0.972 121.191 120.200 0.031 0.000 2.268 39 E HA -0.122 4.228 4.350 0.000 0.000 0.195 39 E C 2.011 178.645 176.600 0.056 0.000 0.995 39 E CA 1.351 57.773 56.400 0.036 0.000 0.836 39 E CB -0.005 29.716 29.700 0.035 0.000 0.763 39 E HN 0.332 nan 8.360 nan 0.000 0.491 40 S N -0.467 115.284 115.700 0.085 0.000 2.447 40 S HA -0.033 4.437 4.470 0.000 0.000 0.233 40 S C 1.772 176.496 174.600 0.207 0.000 1.006 40 S CA 0.852 59.150 58.200 0.164 0.000 0.957 40 S CB -0.010 63.344 63.200 0.258 0.000 0.773 40 S HN 0.394 nan 8.310 nan 0.000 0.507 41 G N 0.526 109.370 108.800 0.075 0.000 2.159 41 G HA2 -0.007 3.953 3.960 0.000 0.000 0.227 41 G HA3 -0.007 3.953 3.960 0.000 0.000 0.227 41 G C 0.248 174.994 174.900 -0.257 0.000 0.986 41 G CA -0.022 45.084 45.100 0.009 0.000 0.651 41 G HN 1.339 nan 8.290 nan 0.000 0.523 42 A N 0.085 122.615 122.820 -0.483 0.000 2.561 42 A HA 0.509 4.829 4.320 0.000 0.000 0.234 42 A C 1.143 178.425 177.584 -0.503 0.000 1.055 42 A CA 1.353 52.779 52.037 -1.019 0.000 0.756 42 A CB 0.207 18.824 19.000 -0.639 0.000 0.986 42 A HN 0.489 nan 8.150 nan 0.000 0.505 43 E N 0.378 120.294 120.200 -0.474 0.000 2.230 43 E HA -0.007 4.343 4.350 0.000 0.000 0.192 43 E C 0.607 177.123 176.600 -0.140 0.000 0.987 43 E CA 0.593 56.856 56.400 -0.228 0.000 0.841 43 E CB 0.212 29.814 29.700 -0.162 0.000 0.783 43 E HN 0.581 nan 8.360 nan 0.000 0.481 44 R N 0.476 120.885 120.500 -0.151 0.000 2.533 44 R HA 0.415 4.755 4.340 0.000 0.000 0.288 44 R C -1.540 174.740 176.300 -0.033 0.000 1.039 44 R CA -0.361 55.713 56.100 -0.043 0.000 0.909 44 R CB 1.215 31.540 30.300 0.041 0.000 1.195 44 R HN -0.074 nan 8.270 nan 0.000 0.438 45 I N 5.569 126.140 120.570 0.001 0.000 2.406 45 I HA 0.451 4.621 4.170 0.000 0.000 0.290 45 I C -0.403 175.749 176.117 0.059 0.000 0.999 45 I CA -0.715 60.599 61.300 0.022 0.000 1.124 45 I CB 2.038 40.043 38.000 0.008 0.000 1.289 45 I HN 0.431 nan 8.210 nan 0.000 0.441 46 I N 6.427 127.051 120.570 0.088 0.000 2.447 46 I HA 0.322 4.492 4.170 0.000 0.000 0.287 46 I C -0.567 175.599 176.117 0.083 0.000 1.023 46 I CA -0.879 60.478 61.300 0.095 0.000 1.083 46 I CB 2.214 40.305 38.000 0.152 0.000 1.245 46 I HN 0.177 nan 8.210 nan 0.000 0.434 47 V N 5.767 125.719 119.914 0.063 0.000 2.385 47 V HA 0.421 4.541 4.120 0.000 0.000 0.269 47 V C 0.615 176.745 176.094 0.061 0.000 1.043 47 V CA -0.388 61.948 62.300 0.061 0.000 0.906 47 V CB 1.304 33.158 31.823 0.051 0.000 0.995 47 V HN 0.813 nan 8.190 nan 0.000 0.467 48 A N 4.335 127.195 122.820 0.067 0.000 2.269 48 A HA 0.712 5.032 4.320 0.000 0.000 0.302 48 A C 0.133 177.757 177.584 0.066 0.000 1.266 48 A CA -0.172 51.903 52.037 0.062 0.000 0.894 48 A CB 0.834 19.874 19.000 0.067 0.000 1.147 48 A HN 0.783 nan 8.150 nan 0.000 0.537 49 T N 0.432 115.026 114.554 0.066 0.000 2.868 49 T HA 0.504 4.854 4.350 0.000 0.000 0.306 49 T C -0.792 173.962 174.700 0.090 0.000 1.224 49 T CA -0.061 62.093 62.100 0.089 0.000 1.012 49 T CB 1.470 70.394 68.868 0.093 0.000 1.221 49 T HN 0.627 nan 8.240 nan 0.000 0.499 50 D N 0.516 121.004 120.400 0.147 0.000 2.479 50 D HA 0.196 4.836 4.640 0.000 0.000 0.218 50 D C -0.169 176.150 176.300 0.031 0.000 1.177 50 D CA -0.066 53.991 54.000 0.094 0.000 0.830 50 D CB -0.232 40.621 40.800 0.090 0.000 1.014 50 D HN 0.433 nan 8.370 nan 0.000 0.503 51 H N 0.453 119.471 119.070 -0.086 0.000 2.489 51 H HA 0.294 4.850 4.556 0.000 0.000 0.343 51 H C 0.770 176.049 175.328 -0.082 0.000 1.086 51 H CA -0.557 55.398 56.048 -0.155 0.000 1.198 51 H CB 2.336 31.922 29.762 -0.294 0.000 1.490 51 H HN -0.103 nan 8.280 nan 0.000 0.504 52 E N 1.946 122.127 120.200 -0.033 0.000 2.150 52 E HA -0.178 4.172 4.350 0.000 0.000 0.193 52 E C 0.943 177.558 176.600 0.025 0.000 0.985 52 E CA 1.282 57.675 56.400 -0.011 0.000 0.814 52 E CB 0.351 30.029 29.700 -0.037 0.000 0.752 52 E HN 0.800 nan 8.360 nan 0.000 0.466 53 D N -0.059 120.369 120.400 0.047 0.000 2.149 53 D HA -0.131 4.509 4.640 0.000 0.000 0.201 53 D C 2.023 178.378 176.300 0.091 0.000 0.972 53 D CA 0.695 54.739 54.000 0.072 0.000 0.835 53 D CB -0.514 40.346 40.800 0.100 0.000 0.966 53 D HN 0.136 nan 8.370 nan 0.000 0.476 54 V N 1.723 121.712 119.914 0.125 0.000 2.295 54 V HA -0.214 3.906 4.120 0.000 0.000 0.246 54 V C 2.960 179.097 176.094 0.072 0.000 1.049 54 V CA 1.961 64.329 62.300 0.114 0.000 1.024 54 V CB -1.032 30.872 31.823 0.135 0.000 0.648 54 V HN 0.381 nan 8.190 nan 0.000 0.447 55 A N -0.199 122.659 122.820 0.063 0.000 1.908 55 A HA -0.265 4.055 4.320 0.000 0.000 0.218 55 A C 2.381 179.983 177.584 0.029 0.000 1.181 55 A CA 2.031 54.093 52.037 0.040 0.000 0.627 55 A CB -0.530 18.488 19.000 0.030 0.000 0.818 55 A HN 0.513 nan 8.150 nan 0.000 0.445 56 R N -0.807 119.711 120.500 0.030 0.000 2.075 56 R HA -0.052 4.288 4.340 0.000 0.000 0.232 56 R C 2.546 178.858 176.300 0.021 0.000 1.126 56 R CA 1.102 57.215 56.100 0.021 0.000 0.963 56 R CB -0.476 29.836 30.300 0.020 0.000 0.858 56 R HN 0.530 nan 8.270 nan 0.000 0.435 57 A N 0.736 123.573 122.820 0.029 0.000 1.883 57 A HA -0.142 4.178 4.320 0.000 0.000 0.217 57 A C 2.353 179.944 177.584 0.012 0.000 1.186 57 A CA 1.580 53.629 52.037 0.020 0.000 0.624 57 A CB -0.652 18.365 19.000 0.029 0.000 0.822 57 A HN 0.123 nan 8.150 nan 0.000 0.444 58 V N 0.113 120.039 119.914 0.019 0.000 2.358 58 V HA -0.250 3.870 4.120 0.000 0.000 0.246 58 V C 2.366 178.466 176.094 0.010 0.000 1.047 58 V CA 2.277 64.586 62.300 0.015 0.000 1.035 58 V CB -0.858 30.980 31.823 0.025 0.000 0.658 58 V HN 0.660 nan 8.190 nan 0.000 0.452 59 E N 0.353 120.560 120.200 0.011 0.000 2.204 59 E HA -0.135 4.215 4.350 0.000 0.000 0.194 59 E C 2.252 178.853 176.600 0.002 0.000 0.989 59 E CA 1.102 57.506 56.400 0.007 0.000 0.824 59 E CB -0.309 29.395 29.700 0.006 0.000 0.756 59 E HN 0.607 nan 8.360 nan 0.000 0.477 60 A N 1.218 124.039 122.820 0.002 0.000 2.015 60 A HA 0.003 4.323 4.320 0.000 0.000 0.219 60 A C 2.117 179.698 177.584 -0.006 0.000 1.163 60 A CA 1.405 53.441 52.037 -0.002 0.000 0.646 60 A CB -0.155 18.844 19.000 -0.002 0.000 0.806 60 A HN 0.235 nan 8.150 nan 0.000 0.448 61 A N -1.593 121.223 122.820 -0.008 0.000 2.507 61 A HA 0.473 4.793 4.320 0.000 0.000 0.270 61 A C 1.431 179.010 177.584 -0.008 0.000 1.318 61 A CA 0.785 52.815 52.037 -0.013 0.000 0.924 61 A CB -1.033 17.954 19.000 -0.022 0.000 1.061 61 A HN 1.796 nan 8.150 nan 0.000 0.516 62 G N -0.995 107.802 108.800 -0.004 0.000 2.176 62 G HA2 -0.045 3.915 3.960 0.000 0.000 0.252 62 G HA3 -0.045 3.915 3.960 0.000 0.000 0.252 62 G C 0.584 175.484 174.900 0.001 0.000 1.024 62 G CA 0.283 45.382 45.100 -0.002 0.000 0.755 62 G HN 1.398 nan 8.290 nan 0.000 0.507 63 G N -0.812 107.990 108.800 0.004 0.000 2.389 63 G HA2 0.597 4.557 3.960 0.000 0.000 0.317 63 G HA3 0.597 4.557 3.960 0.000 0.000 0.317 63 G C -0.163 174.745 174.900 0.013 0.000 1.137 63 G CA 0.132 45.238 45.100 0.010 0.000 0.870 63 G HN 0.570 nan 8.290 nan 0.000 0.496 64 E N -0.176 120.035 120.200 0.018 0.000 2.301 64 E HA 0.431 4.781 4.350 0.000 0.000 0.275 64 E C -0.218 176.398 176.600 0.027 0.000 1.030 64 E CA -0.695 55.718 56.400 0.021 0.000 0.852 64 E CB 1.352 31.067 29.700 0.026 0.000 1.060 64 E HN 0.420 nan 8.360 nan 0.000 0.401 65 V N 2.032 121.959 119.914 0.021 0.000 2.735 65 V HA 0.596 4.716 4.120 0.000 0.000 0.310 65 V C -0.451 175.652 176.094 0.015 0.000 1.061 65 V CA -1.042 61.273 62.300 0.024 0.000 0.913 65 V CB 0.937 32.774 31.823 0.023 0.000 1.005 65 V HN 0.916 nan 8.190 nan 0.000 0.428 75 G N 2.879 111.705 108.800 0.043 0.000 5.059 75 G HA2 -0.513 3.447 3.960 0.000 0.000 0.336 75 G HA3 -0.513 3.447 3.960 0.000 0.000 0.336 75 G C 1.348 176.262 174.900 0.022 0.000 1.364 75 G CA 1.705 46.830 45.100 0.041 0.000 1.020 75 G HN 1.731 nan 8.290 nan 0.000 0.807 76 T N -0.683 113.874 114.554 0.005 0.000 2.777 76 T HA 0.088 4.438 4.350 0.000 0.000 0.266 76 T C 1.874 176.553 174.700 -0.035 0.000 1.040 76 T CA 1.900 63.965 62.100 -0.059 0.000 1.141 76 T CB -0.357 68.445 68.868 -0.111 0.000 0.868 76 T HN 0.659 nan 8.240 nan 0.000 0.444 77 E N 1.253 121.460 120.200 0.012 0.000 2.097 77 E HA -0.196 4.154 4.350 0.000 0.000 0.196 77 E C 2.991 179.592 176.600 0.001 0.000 1.000 77 E CA 1.692 58.097 56.400 0.008 0.000 0.804 77 E CB -0.359 29.354 29.700 0.022 0.000 0.740 77 E HN 0.673 nan 8.360 nan 0.000 0.454 78 R N 0.822 121.330 120.500 0.013 0.000 2.091 78 R HA -0.144 4.196 4.340 0.000 0.000 0.238 78 R C 2.162 178.473 176.300 0.018 0.000 1.136 78 R CA 1.695 57.807 56.100 0.021 0.000 0.959 78 R CB -1.527 28.794 30.300 0.035 0.000 0.856 78 R HN 0.171 nan 8.270 nan 0.000 0.437 79 L N 0.100 121.329 121.223 0.010 0.000 2.083 79 L HA 0.031 4.371 4.340 0.000 0.000 0.209 79 L C 2.820 179.689 176.870 -0.001 0.000 1.083 79 L CA 2.038 56.886 54.840 0.013 0.000 0.752 79 L CB -0.605 41.445 42.059 -0.015 0.000 0.899 79 L HN 0.460 nan 8.230 nan 0.000 0.433 80 A N -0.524 122.275 122.820 -0.034 0.000 1.902 80 A HA -0.181 4.139 4.320 0.000 0.000 0.217 80 A C 2.362 179.936 177.584 -0.017 0.000 1.181 80 A CA 2.077 54.090 52.037 -0.040 0.000 0.623 80 A CB -1.156 17.812 19.000 -0.054 0.000 0.818 80 A HN 0.517 nan 8.150 nan 0.000 0.443 81 E N -0.449 119.744 120.200 -0.010 0.000 2.058 81 E HA -0.129 4.221 4.350 0.000 0.000 0.194 81 E C 2.053 178.645 176.600 -0.013 0.000 0.997 81 E CA 1.889 58.282 56.400 -0.012 0.000 0.801 81 E CB -1.334 28.363 29.700 -0.004 0.000 0.746 81 E HN 0.475 nan 8.360 nan 0.000 0.450 82 V N 0.811 120.730 119.914 0.009 0.000 2.295 82 V HA -0.239 3.881 4.120 0.000 0.000 0.246 82 V C 2.701 178.792 176.094 -0.005 0.000 1.049 82 V CA 1.737 64.045 62.300 0.014 0.000 1.024 82 V CB -0.536 31.332 31.823 0.076 0.000 0.648 82 V HN 0.489 nan 8.190 nan 0.000 0.447 83 V N -0.364 119.594 119.914 0.073 0.000 2.392 83 V HA -0.248 3.872 4.120 0.000 0.000 0.249 83 V C 2.576 178.660 176.094 -0.017 0.000 1.059 83 V CA 1.935 64.315 62.300 0.133 0.000 1.051 83 V CB -0.606 31.308 31.823 0.152 0.000 0.658 83 V HN 0.565 nan 8.190 nan 0.000 0.455 84 E N 0.581 120.760 120.200 -0.035 0.000 2.007 84 E HA -0.237 4.113 4.350 0.000 0.000 0.194 84 E C 2.317 178.861 176.600 -0.094 0.000 0.999 84 E CA 1.532 57.899 56.400 -0.055 0.000 0.811 84 E CB -0.189 29.486 29.700 -0.042 0.000 0.762 84 E HN 0.592 nan 8.360 nan 0.000 0.450 85 K N -0.155 120.185 120.400 -0.099 0.000 2.211 85 K HA -0.108 4.212 4.320 0.000 0.000 0.204 85 K C 2.108 178.596 176.600 -0.187 0.000 1.047 85 K CA 1.236 57.454 56.287 -0.115 0.000 0.935 85 K CB -0.084 32.364 32.500 -0.087 0.000 0.728 85 K HN 0.164 nan 8.250 nan 0.000 0.452 86 C N 0.239 119.346 119.300 -0.321 0.000 2.696 86 C HA 0.348 4.808 4.460 0.000 0.000 0.264 86 C C 0.877 175.572 174.990 -0.490 0.000 1.288 86 C CA -0.325 58.369 59.018 -0.540 0.000 1.717 86 C CB -0.933 26.166 27.740 -1.069 0.000 1.893 86 C HN 0.535 nan 8.230 nan 0.000 0.577 87 A N 0.440 123.085 122.820 -0.291 0.000 2.415 87 A HA -0.248 4.072 4.320 0.000 0.000 0.292 87 A C 0.112 177.648 177.584 -0.080 0.000 1.452 87 A CA 0.481 52.434 52.037 -0.138 0.000 0.750 87 A CB -2.321 16.624 19.000 -0.091 0.000 1.099 87 A HN 0.635 nan 8.150 nan 0.000 0.391 88 F N 0.825 120.775 119.950 0.000 0.000 2.506 88 F HA 0.334 4.861 4.527 0.000 0.000 0.351 88 F C 1.559 177.365 175.800 0.009 0.000 1.136 88 F CA 0.638 58.643 58.000 0.009 0.000 1.298 88 F CB 0.754 39.764 39.000 0.017 0.000 1.145 88 F HN 0.656 nan 8.300 nan 0.000 0.593 89 S N 1.146 116.987 115.700 0.235 0.000 2.593 89 S HA 0.036 4.506 4.470 0.000 0.000 0.269 89 S C 0.736 175.402 174.600 0.111 0.000 1.334 89 S CA -0.859 57.418 58.200 0.127 0.000 1.015 89 S CB 1.028 64.287 63.200 0.098 0.000 0.912 89 S HN 0.610 nan 8.310 nan 0.000 0.541 90 D N 1.347 121.793 120.400 0.077 0.000 2.116 90 D HA -0.149 4.491 4.640 0.000 0.000 0.193 90 D C 1.470 177.809 176.300 0.066 0.000 0.998 90 D CA 1.870 55.910 54.000 0.066 0.000 0.836 90 D CB -0.440 40.391 40.800 0.052 0.000 0.951 90 D HN 0.898 nan 8.370 nan 0.000 0.449 91 D N 0.194 120.629 120.400 0.058 0.000 2.352 91 D HA -0.068 4.572 4.640 0.000 0.000 0.232 91 D C -0.131 176.194 176.300 0.042 0.000 1.055 91 D CA 0.216 54.246 54.000 0.051 0.000 0.891 91 D CB -0.457 40.370 40.800 0.045 0.000 0.897 91 D HN -0.018 nan 8.370 nan 0.000 0.529 92 T N 1.246 115.820 114.554 0.033 0.000 2.799 92 T HA 0.179 4.529 4.350 0.000 0.000 0.296 92 T C 0.339 175.023 174.700 -0.026 0.000 0.947 92 T CA -0.428 61.663 62.100 -0.016 0.000 1.141 92 T CB 1.979 70.796 68.868 -0.084 0.000 0.891 92 T HN -0.091 nan 8.240 nan 0.000 0.533 93 V N 6.059 125.972 119.914 -0.001 0.000 2.432 93 V HA 0.298 4.418 4.120 0.000 0.000 0.271 93 V C 0.388 176.501 176.094 0.032 0.000 1.046 93 V CA -0.420 61.902 62.300 0.037 0.000 0.945 93 V CB 0.229 32.089 31.823 0.061 0.000 0.992 93 V HN 0.731 nan 8.190 nan 0.000 0.471 94 I N 5.461 126.064 120.570 0.055 0.000 2.441 94 I HA 0.527 4.697 4.170 0.000 0.000 0.295 94 I C -0.595 175.599 176.117 0.128 0.000 0.994 94 I CA -0.768 60.575 61.300 0.072 0.000 1.144 94 I CB 2.103 40.168 38.000 0.108 0.000 1.314 94 I HN 0.237 nan 8.210 nan 0.000 0.445 95 V N 4.821 124.814 119.914 0.132 0.000 2.407 95 V HA 0.292 4.412 4.120 0.000 0.000 0.291 95 V C -0.017 176.142 176.094 0.108 0.000 1.018 95 V CA -0.776 61.565 62.300 0.068 0.000 0.842 95 V CB 1.726 33.580 31.823 0.052 0.000 0.996 95 V HN 0.646 nan 8.190 nan 0.000 0.426 96 N N 3.832 122.596 118.700 0.105 0.000 2.406 96 N HA 0.335 5.075 4.740 0.000 0.000 0.251 96 N C -0.910 174.657 175.510 0.095 0.000 1.069 96 N CA 0.058 53.198 53.050 0.150 0.000 0.947 96 N CB 1.557 40.190 38.487 0.242 0.000 1.111 96 N HN 0.456 nan 8.380 nan 0.000 0.497 97 V N 3.914 123.879 119.914 0.084 0.000 2.409 97 V HA 0.223 4.343 4.120 0.000 0.000 0.291 97 V C 0.120 176.248 176.094 0.057 0.000 1.020 97 V CA -0.974 61.359 62.300 0.056 0.000 0.848 97 V CB 1.535 33.391 31.823 0.056 0.000 0.990 97 V HN 0.504 nan 8.190 nan 0.000 0.430 98 Q N 2.444 122.270 119.800 0.043 0.000 2.361 98 Q HA 0.162 4.502 4.340 0.000 0.000 0.276 98 Q C 1.327 177.348 176.000 0.035 0.000 1.022 98 Q CA 0.618 56.445 55.803 0.040 0.000 0.898 98 Q CB 0.930 29.684 28.738 0.027 0.000 1.246 98 Q HN 0.931 nan 8.270 nan 0.000 0.410 99 G N 0.843 109.665 108.800 0.037 0.000 2.920 99 G HA2 -0.052 3.908 3.960 0.000 0.000 0.208 99 G HA3 -0.052 3.908 3.960 0.000 0.000 0.208 99 G C 0.709 175.623 174.900 0.023 0.000 1.159 99 G CA 0.630 45.751 45.100 0.035 0.000 0.784 99 G HN 0.729 nan 8.290 nan 0.000 0.535 100 D N 0.200 120.609 120.400 0.015 0.000 2.363 100 D HA 0.295 4.935 4.640 0.000 0.000 0.214 100 D C 0.704 177.003 176.300 -0.002 0.000 1.093 100 D CA -0.213 53.789 54.000 0.003 0.000 0.837 100 D CB -0.190 40.609 40.800 -0.001 0.000 0.948 100 D HN 0.467 nan 8.370 nan 0.000 0.507 101 E N 1.293 121.496 120.200 0.005 0.000 2.916 101 E HA 0.219 4.569 4.350 0.000 0.000 0.217 101 E C -2.539 174.062 176.600 0.000 0.000 1.100 101 E CA -1.525 54.872 56.400 -0.005 0.000 0.891 101 E CB 2.096 31.791 29.700 -0.008 0.000 1.311 101 E HN 0.376 nan 8.360 nan 0.000 0.421 105 P HA 0.158 nan 4.420 nan 0.000 0.262 105 P C 0.477 177.777 177.300 0.000 0.000 1.199 105 P CA 0.130 63.225 63.100 -0.008 0.000 0.763 105 P CB 1.122 32.812 31.700 -0.016 0.000 0.790 106 A N 4.033 126.861 122.820 0.014 0.000 1.917 106 A HA -0.235 4.085 4.320 0.000 0.000 0.219 106 A C 2.078 179.677 177.584 0.025 0.000 1.182 106 A CA 2.554 54.609 52.037 0.031 0.000 0.633 106 A CB -1.888 17.136 19.000 0.040 0.000 0.819 106 A HN 0.593 nan 8.150 nan 0.000 0.448 107 T N -0.224 114.336 114.554 0.010 0.000 2.759 107 T HA -0.198 4.152 4.350 0.000 0.000 0.269 107 T C 1.757 176.442 174.700 -0.024 0.000 1.042 107 T CA 1.595 63.693 62.100 -0.003 0.000 1.140 107 T CB -0.892 67.972 68.868 -0.007 0.000 0.864 107 T HN 0.849 nan 8.240 nan 0.000 0.455 108 I N -1.148 119.404 120.570 -0.030 0.000 2.928 108 I HA 0.139 4.309 4.170 0.000 0.000 0.266 108 I C 2.172 178.248 176.117 -0.068 0.000 1.234 108 I CA 0.761 62.029 61.300 -0.053 0.000 1.483 108 I CB -0.580 37.385 38.000 -0.060 0.000 1.097 108 I HN 0.165 nan 8.210 nan 0.000 0.455 109 I N 0.821 121.368 120.570 -0.039 0.000 2.286 109 I HA -0.159 4.011 4.170 0.000 0.000 0.245 109 I C 2.768 178.807 176.117 -0.131 0.000 1.104 109 I CA 0.750 62.029 61.300 -0.035 0.000 1.397 109 I CB -0.502 37.534 38.000 0.060 0.000 1.072 109 I HN 0.206 nan 8.210 nan 0.000 0.417 110 R N 1.104 121.548 120.500 -0.093 0.000 2.073 110 R HA -0.179 4.161 4.340 0.000 0.000 0.234 110 R C 2.146 178.299 176.300 -0.246 0.000 1.134 110 R CA 1.583 57.573 56.100 -0.184 0.000 0.952 110 R CB -0.810 29.472 30.300 -0.030 0.000 0.850 110 R HN 0.421 nan 8.270 nan 0.000 0.433 111 Q N -0.184 119.528 119.800 -0.148 0.000 2.014 111 Q HA -0.159 4.181 4.340 0.000 0.000 0.207 111 Q C 2.003 177.914 176.000 -0.148 0.000 0.993 111 Q CA 2.485 58.214 55.803 -0.123 0.000 0.850 111 Q CB -0.082 28.607 28.738 -0.081 0.000 0.916 111 Q HN 0.164 nan 8.270 nan 0.000 0.417 112 V N 0.877 120.695 119.914 -0.160 0.000 2.282 112 V HA -0.342 3.778 4.120 0.000 0.000 0.249 112 V C 2.350 178.312 176.094 -0.220 0.000 1.057 112 V CA 1.996 64.202 62.300 -0.158 0.000 1.032 112 V CB -1.196 30.531 31.823 -0.160 0.000 0.645 112 V HN 0.545 nan 8.190 nan 0.000 0.447 113 A N -0.184 122.410 122.820 -0.377 0.000 1.877 113 A HA -0.258 4.062 4.320 0.000 0.000 0.216 113 A C 2.024 179.410 177.584 -0.330 0.000 1.186 113 A CA 2.049 53.782 52.037 -0.506 0.000 0.620 113 A CB -0.676 17.548 19.000 -1.294 0.000 0.822 113 A HN 0.556 nan 8.150 nan 0.000 0.443 114 D N 0.231 120.462 120.400 -0.283 0.000 2.117 114 D HA -0.138 4.502 4.640 0.000 0.000 0.197 114 D C 1.625 177.846 176.300 -0.133 0.000 0.987 114 D CA 1.305 55.205 54.000 -0.166 0.000 0.829 114 D CB -0.448 40.277 40.800 -0.125 0.000 0.961 114 D HN 0.374 nan 8.370 nan 0.000 0.460 115 N N 0.770 119.391 118.700 -0.131 0.000 2.120 115 N HA -0.115 4.625 4.740 0.000 0.000 0.188 115 N C 1.831 177.252 175.510 -0.149 0.000 1.024 115 N CA 0.241 53.208 53.050 -0.138 0.000 0.852 115 N CB -0.392 38.065 38.487 -0.050 0.000 1.003 115 N HN 0.199 nan 8.380 nan 0.000 0.424 116 L N 1.246 122.402 121.223 -0.112 0.000 2.044 116 L HA 0.048 4.388 4.340 0.000 0.000 0.205 116 L C 2.041 178.871 176.870 -0.068 0.000 1.075 116 L CA 1.358 56.150 54.840 -0.080 0.000 0.747 116 L CB -1.314 40.699 42.059 -0.077 0.000 0.903 116 L HN 0.061 nan 8.230 nan 0.000 0.435 117 A N 0.508 123.283 122.820 -0.075 0.000 1.940 117 A HA -0.271 4.049 4.320 0.000 0.000 0.221 117 A C 1.869 179.430 177.584 -0.037 0.000 1.190 117 A CA 2.243 54.253 52.037 -0.045 0.000 0.647 117 A CB -0.597 18.376 19.000 -0.045 0.000 0.821 117 A HN 0.817 nan 8.150 nan 0.000 0.457 118 Q N -1.418 118.348 119.800 -0.056 0.000 2.220 118 Q HA 0.298 4.638 4.340 0.000 0.000 0.205 118 Q C -0.182 175.793 176.000 -0.041 0.000 0.865 118 Q CA -0.247 55.530 55.803 -0.044 0.000 0.960 118 Q CB 0.311 29.018 28.738 -0.051 0.000 1.097 118 Q HN 0.540 nan 8.270 nan 0.000 0.493 119 R N 0.994 121.469 120.500 -0.042 0.000 2.513 119 R HA 0.256 4.596 4.340 0.000 0.000 0.301 119 R C -0.641 175.670 176.300 0.018 0.000 0.968 119 R CA -0.710 55.386 56.100 -0.007 0.000 0.872 119 R CB 1.400 31.683 30.300 -0.028 0.000 1.177 119 R HN -0.001 nan 8.270 nan 0.000 0.444 120 Q N 2.295 122.114 119.800 0.031 0.000 3.254 120 Q HA 0.163 4.503 4.340 0.000 0.000 0.315 120 Q C -0.309 175.713 176.000 0.037 0.000 1.405 120 Q CA 0.036 55.859 55.803 0.033 0.000 0.966 120 Q CB 0.087 28.846 28.738 0.035 0.000 1.706 120 Q HN 0.300 nan 8.270 nan 0.000 0.525 121 V N -0.617 119.317 119.914 0.034 0.000 2.732 121 V HA 0.653 4.773 4.120 0.000 0.000 0.310 121 V C 1.086 177.116 176.094 -0.108 0.000 1.053 121 V CA -0.802 61.516 62.300 0.030 0.000 0.957 121 V CB 1.812 33.726 31.823 0.151 0.000 1.018 121 V HN 0.582 nan 8.190 nan 0.000 0.452 125 T N -0.077 114.502 114.554 0.042 0.000 2.716 125 T HA 0.878 5.228 4.350 0.000 0.000 0.286 125 T C -0.407 174.266 174.700 -0.045 0.000 1.052 125 T CA -0.849 61.236 62.100 -0.025 0.000 1.024 125 T CB 1.094 70.008 68.868 0.078 0.000 1.349 125 T HN 0.860 nan 8.240 nan 0.000 0.525 126 L N -0.344 120.840 121.223 -0.066 0.000 2.303 126 L HA 0.948 5.288 4.340 0.000 0.000 0.256 126 L C -0.486 176.369 176.870 -0.024 0.000 1.034 126 L CA -1.403 53.394 54.840 -0.071 0.000 0.832 126 L CB 1.956 43.952 42.059 -0.104 0.000 1.403 126 L HN 1.033 nan 8.230 nan 0.000 0.419 127 A N 0.415 123.209 122.820 -0.045 0.000 2.593 127 A HA 0.903 5.223 4.320 0.000 0.000 0.290 127 A C -1.699 175.852 177.584 -0.055 0.000 1.126 127 A CA -0.560 51.461 52.037 -0.026 0.000 0.695 127 A CB 2.142 21.134 19.000 -0.012 0.000 1.290 127 A HN 0.328 nan 8.150 nan 0.000 0.414 128 V N 1.239 121.120 119.914 -0.054 0.000 2.841 128 V HA 0.516 4.636 4.120 0.000 0.000 0.310 128 V C -2.593 173.442 176.094 -0.098 0.000 1.090 128 V CA -1.805 60.450 62.300 -0.074 0.000 0.930 128 V CB 2.426 34.205 31.823 -0.074 0.000 1.014 128 V HN 0.781 nan 8.190 nan 0.000 0.425 129 P HA 0.227 nan 4.420 nan 0.000 0.265 129 P C -0.677 176.410 177.300 -0.355 0.000 1.193 129 P CA 0.254 63.214 63.100 -0.235 0.000 0.765 129 P CB 0.342 31.860 31.700 -0.303 0.000 0.823 130 I N 4.275 124.726 120.570 -0.199 0.000 2.304 130 I HA 0.129 4.299 4.170 0.000 0.000 0.291 130 I C 1.278 177.334 176.117 -0.101 0.000 1.018 130 I CA -0.386 60.830 61.300 -0.139 0.000 1.260 130 I CB 0.864 38.851 38.000 -0.021 0.000 1.390 130 I HN 0.493 nan 8.210 nan 0.000 0.475 131 H N 4.016 123.109 119.070 0.038 0.000 2.582 131 H HA 0.114 4.670 4.556 0.000 0.000 0.269 131 H C 0.182 175.524 175.328 0.024 0.000 0.962 131 H CA 0.132 56.202 56.048 0.038 0.000 1.230 131 H CB 0.090 29.867 29.762 0.025 0.000 1.445 131 H HN 0.617 nan 8.280 nan 0.000 0.528 132 N N -0.503 118.263 118.700 0.109 0.000 2.472 132 N HA 0.398 5.138 4.740 0.000 0.000 0.289 132 N C 0.725 176.246 175.510 0.019 0.000 1.156 132 N CA -0.032 53.054 53.050 0.060 0.000 0.940 132 N CB 1.569 40.083 38.487 0.044 0.000 1.200 132 N HN -0.090 nan 8.380 nan 0.000 0.511 133 A N -0.174 122.664 122.820 0.029 0.000 2.123 133 A HA 0.075 4.395 4.320 0.000 0.000 0.214 133 A C 2.106 179.750 177.584 0.100 0.000 1.152 133 A CA 1.167 53.238 52.037 0.057 0.000 0.728 133 A CB -1.383 17.651 19.000 0.058 0.000 0.814 133 A HN 0.858 nan 8.150 nan 0.000 0.464 134 E N 0.468 120.693 120.200 0.041 0.000 2.072 134 E HA -0.224 4.126 4.350 0.000 0.000 0.191 134 E C 1.803 178.425 176.600 0.037 0.000 0.985 134 E CA 1.488 57.912 56.400 0.040 0.000 0.801 134 E CB -0.670 29.039 29.700 0.014 0.000 0.750 134 E HN 0.806 nan 8.360 nan 0.000 0.452 135 E N -0.587 119.612 120.200 -0.002 0.000 2.072 135 E HA 0.007 4.357 4.350 0.000 0.000 0.191 135 E C 2.498 179.044 176.600 -0.090 0.000 0.985 135 E CA 0.726 57.108 56.400 -0.030 0.000 0.801 135 E CB -0.156 29.523 29.700 -0.035 0.000 0.750 135 E HN 0.518 nan 8.360 nan 0.000 0.452 136 A N 0.284 122.996 122.820 -0.181 0.000 1.940 136 A HA -0.161 4.159 4.320 0.000 0.000 0.219 136 A C 1.591 178.863 177.584 -0.520 0.000 1.176 136 A CA 1.227 52.984 52.037 -0.466 0.000 0.631 136 A CB -0.505 17.988 19.000 -0.846 0.000 0.814 136 A HN 0.228 nan 8.150 nan 0.000 0.446 137 F N -0.492 119.344 119.950 -0.189 0.000 2.693 137 F HA 0.214 4.741 4.527 0.000 0.000 0.303 137 F C 0.743 176.505 175.800 -0.063 0.000 1.097 137 F CA -0.344 57.581 58.000 -0.125 0.000 1.330 137 F CB 0.153 39.062 39.000 -0.152 0.000 1.067 137 F HN 0.103 nan 8.300 nan 0.000 0.565 138 N N 1.409 120.129 118.700 0.033 0.000 2.414 138 N HA 0.155 4.895 4.740 0.000 0.000 0.256 138 N C -2.030 173.490 175.510 0.017 0.000 1.029 138 N CA -2.273 50.795 53.050 0.031 0.000 0.948 138 N CB 1.513 40.010 38.487 0.017 0.000 1.102 138 N HN -0.137 nan 8.380 nan 0.000 0.496 139 P HA -0.020 nan 4.420 nan 0.000 0.220 139 P C 0.615 177.933 177.300 0.030 0.000 1.148 139 P CA 0.872 63.991 63.100 0.031 0.000 0.803 139 P CB 0.435 32.156 31.700 0.034 0.000 0.782 140 N N -0.279 118.435 118.700 0.025 0.000 2.331 140 N HA -0.029 4.711 4.740 0.000 0.000 0.180 140 N C 0.784 176.310 175.510 0.027 0.000 1.019 140 N CA 0.517 53.581 53.050 0.024 0.000 0.881 140 N CB -0.555 37.942 38.487 0.017 0.000 0.972 140 N HN 0.061 nan 8.380 nan 0.000 0.435 141 A N 1.079 123.912 122.820 0.021 0.000 2.362 141 A HA 0.411 4.731 4.320 0.000 0.000 0.276 141 A C -0.018 177.595 177.584 0.048 0.000 1.153 141 A CA -0.366 51.685 52.037 0.023 0.000 0.813 141 A CB 0.568 19.569 19.000 0.001 0.000 1.081 141 A HN -0.049 nan 8.150 nan 0.000 0.507 142 V N 4.115 124.082 119.914 0.088 0.000 2.383 142 V HA 0.214 4.334 4.120 0.000 0.000 0.275 142 V C 0.248 176.428 176.094 0.143 0.000 1.036 142 V CA -0.382 62.000 62.300 0.136 0.000 0.889 142 V CB 0.929 32.886 31.823 0.223 0.000 0.985 142 V HN 0.916 nan 8.190 nan 0.000 0.459 143 K N 3.133 123.594 120.400 0.101 0.000 2.118 143 K HA 0.684 5.004 4.320 0.000 0.000 0.267 143 K C -0.719 175.882 176.600 0.002 0.000 0.991 143 K CA -0.295 56.042 56.287 0.083 0.000 0.916 143 K CB 1.974 34.549 32.500 0.125 0.000 1.041 143 K HN 0.457 nan 8.250 nan 0.000 0.455 144 V N 2.754 122.612 119.914 -0.094 0.000 2.709 144 V HA 0.548 4.668 4.120 0.000 0.000 0.308 144 V C -1.551 174.404 176.094 -0.231 0.000 1.062 144 V CA -0.727 61.361 62.300 -0.354 0.000 0.901 144 V CB 2.031 33.471 31.823 -0.637 0.000 1.003 144 V HN 0.433 nan 8.190 nan 0.000 0.425 145 V N 7.314 127.092 119.914 -0.227 0.000 2.448 145 V HA 0.573 4.693 4.120 0.000 0.000 0.295 145 V C -0.642 175.368 176.094 -0.140 0.000 1.025 145 V CA -0.633 61.589 62.300 -0.130 0.000 0.859 145 V CB 1.412 33.211 31.823 -0.040 0.000 0.988 145 V HN 0.678 nan 8.190 nan 0.000 0.431 146 L N 4.388 125.538 121.223 -0.122 0.000 2.334 146 L HA 0.594 4.934 4.340 0.000 0.000 0.272 146 L C 0.204 177.051 176.870 -0.038 0.000 1.020 146 L CA -0.423 54.359 54.840 -0.097 0.000 0.812 146 L CB 1.558 43.536 42.059 -0.135 0.000 1.264 146 L HN 0.845 nan 8.230 nan 0.000 0.439 147 D N 0.863 121.272 120.400 0.015 0.000 2.414 147 D HA 0.232 4.872 4.640 0.000 0.000 0.251 147 D C 0.995 177.314 176.300 0.032 0.000 1.252 147 D CA 0.024 54.051 54.000 0.046 0.000 0.999 147 D CB 0.522 41.386 40.800 0.107 0.000 1.093 147 D HN 0.539 nan 8.370 nan 0.000 0.515 148 A N -0.277 122.567 122.820 0.039 0.000 2.076 148 A HA -0.204 4.116 4.320 0.000 0.000 0.220 148 A C 1.605 179.210 177.584 0.035 0.000 1.160 148 A CA 1.349 53.402 52.037 0.026 0.000 0.653 148 A CB -0.670 18.348 19.000 0.029 0.000 0.801 148 A HN 0.667 nan 8.150 nan 0.000 0.455 149 E N -1.785 118.465 120.200 0.084 0.000 2.465 149 E HA 0.307 4.657 4.350 0.000 0.000 0.195 149 E C 1.000 177.545 176.600 -0.091 0.000 1.028 149 E CA 0.246 56.688 56.400 0.069 0.000 0.899 149 E CB 0.067 29.911 29.700 0.239 0.000 1.032 149 E HN 0.721 nan 8.360 nan 0.000 0.468 150 G N 1.173 109.897 108.800 -0.128 0.000 2.175 150 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 150 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 150 G C -0.143 174.492 174.900 -0.441 0.000 0.982 150 G CA -0.211 44.704 45.100 -0.308 0.000 0.641 150 G HN 0.278 nan 8.290 nan 0.000 0.527 151 Y N 1.216 121.517 120.300 0.000 0.000 2.319 151 Y HA 0.537 5.087 4.550 0.000 0.000 0.328 151 Y C 1.087 176.960 175.900 -0.045 0.000 1.133 151 Y CA -0.090 58.018 58.100 0.013 0.000 1.265 151 Y CB 1.099 39.607 38.460 0.080 0.000 1.218 151 Y HN 0.427 nan 8.280 nan 0.000 0.508 152 A N 3.837 126.708 122.820 0.085 0.000 2.491 152 A HA 0.129 4.449 4.320 0.000 0.000 0.261 152 A C 0.757 178.364 177.584 0.038 0.000 1.101 152 A CA -0.343 51.642 52.037 -0.086 0.000 0.772 152 A CB 0.132 18.965 19.000 -0.279 0.000 1.043 152 A HN 0.843 nan 8.150 nan 0.000 0.501 153 L N 1.809 123.033 121.223 0.003 0.000 2.095 153 L HA 0.159 4.499 4.340 0.000 0.000 0.204 153 L C 0.525 177.520 176.870 0.208 0.000 1.080 153 L CA 1.751 56.646 54.840 0.092 0.000 0.759 153 L CB -1.084 41.014 42.059 0.065 0.000 0.914 153 L HN 0.771 nan 8.230 nan 0.000 0.439 154 Y N -2.627 117.643 120.300 -0.050 0.000 2.638 154 Y HA 0.368 4.918 4.550 0.000 0.000 0.334 154 Y C -1.448 174.401 175.900 -0.085 0.000 1.182 154 Y CA -1.608 56.516 58.100 0.039 0.000 1.102 154 Y CB 0.967 39.462 38.460 0.058 0.000 1.343 154 Y HN -0.205 nan 8.280 nan 0.000 0.463 155 F N 2.742 122.308 119.950 -0.641 0.000 2.522 155 F HA 0.800 5.327 4.527 0.000 0.000 0.324 155 F C 0.106 175.492 175.800 -0.689 0.000 1.077 155 F CA -0.517 57.201 58.000 -0.469 0.000 0.944 155 F CB 2.201 40.990 39.000 -0.352 0.000 1.175 155 F HN 0.370 nan 8.300 nan 0.000 0.468 156 S N 0.739 116.376 115.700 -0.105 0.000 2.587 156 S HA 0.424 4.894 4.470 0.000 0.000 0.269 156 S C 0.029 174.664 174.600 0.058 0.000 1.154 156 S CA -0.790 57.383 58.200 -0.045 0.000 0.824 156 S CB 1.407 64.693 63.200 0.143 0.000 1.118 156 S HN 0.699 nan 8.310 nan 0.000 0.462 157 R N 0.718 121.260 120.500 0.070 0.000 2.276 157 R HA 0.334 4.674 4.340 0.000 0.000 0.196 157 R C 0.949 177.288 176.300 0.065 0.000 0.961 157 R CA 0.623 56.761 56.100 0.063 0.000 1.024 157 R CB -0.065 30.266 30.300 0.051 0.000 0.940 157 R HN 0.585 nan 8.270 nan 0.000 0.480 158 A N 0.899 123.778 122.820 0.098 0.000 2.313 158 A HA 0.213 4.533 4.320 0.000 0.000 0.261 158 A C 0.009 177.650 177.584 0.095 0.000 1.090 158 A CA -0.117 51.982 52.037 0.103 0.000 0.807 158 A CB 0.413 19.496 19.000 0.138 0.000 1.055 158 A HN 0.076 nan 8.150 nan 0.000 0.492 159 T N 2.137 116.739 114.554 0.079 0.000 2.776 159 T HA 0.468 4.818 4.350 0.000 0.000 0.292 159 T C 0.082 174.988 174.700 0.344 0.000 0.921 159 T CA 0.394 62.522 62.100 0.046 0.000 1.038 159 T CB -1.156 67.474 68.868 -0.398 0.000 0.910 159 T HN 0.530 nan 8.240 nan 0.000 0.536 160 I N 1.079 121.858 120.570 0.349 0.000 2.730 160 I HA 0.705 4.875 4.170 0.000 0.000 0.298 160 I C -2.863 173.372 176.117 0.196 0.000 1.089 160 I CA -3.448 58.038 61.300 0.311 0.000 1.041 160 I CB 2.616 40.753 38.000 0.228 0.000 1.235 160 I HN 0.163 nan 8.210 nan 0.000 0.423 161 P HA -0.017 nan 4.420 nan 0.000 0.275 161 P C -0.972 176.425 177.300 0.161 0.000 1.228 161 P CA -0.068 63.048 63.100 0.026 0.000 0.786 161 P CB 0.678 32.304 31.700 -0.124 0.000 0.927 162 W N 3.852 125.216 121.300 0.107 0.000 2.356 162 W HA 0.074 4.734 4.660 0.000 0.000 0.311 162 W C -0.486 176.042 176.519 0.015 0.000 1.328 162 W CA 0.308 57.787 57.345 0.224 0.000 1.251 162 W CB 0.426 30.010 29.460 0.207 0.000 1.280 162 W HN 0.336 nan 8.180 nan 0.000 0.524 163 D N 6.232 126.133 120.400 -0.833 0.000 2.494 163 D HA 0.004 4.644 4.640 0.000 0.000 0.217 163 D C 1.561 177.282 176.300 -0.965 0.000 1.153 163 D CA -0.150 53.306 54.000 -0.906 0.000 0.954 163 D CB 0.608 40.730 40.800 -1.129 0.000 1.034 163 D HN 0.491 nan 8.370 nan 0.000 0.518 164 R N 2.923 123.237 120.500 -0.310 0.000 2.091 164 R HA -0.138 4.202 4.340 0.000 0.000 0.238 164 R C 0.796 177.083 176.300 -0.022 0.000 1.136 164 R CA 1.602 57.731 56.100 0.049 0.000 0.959 164 R CB -0.303 30.210 30.300 0.355 0.000 0.856 164 R HN 0.156 nan 8.270 nan 0.000 0.437 165 D N 0.103 120.447 120.400 -0.093 0.000 2.149 165 D HA -0.107 4.533 4.640 0.000 0.000 0.201 165 D C 1.888 178.140 176.300 -0.081 0.000 0.972 165 D CA 1.140 55.108 54.000 -0.053 0.000 0.835 165 D CB -0.322 40.451 40.800 -0.045 0.000 0.966 165 D HN 0.363 nan 8.370 nan 0.000 0.476 166 R N -0.077 120.295 120.500 -0.213 0.000 2.066 166 R HA -0.097 4.243 4.340 0.000 0.000 0.232 166 R C 1.850 178.136 176.300 -0.022 0.000 1.131 166 R CA 0.962 56.952 56.100 -0.183 0.000 0.955 166 R CB -0.148 29.935 30.300 -0.362 0.000 0.851 166 R HN 0.062 nan 8.270 nan 0.000 0.432 167 F N 0.430 120.299 119.950 -0.135 0.000 2.558 167 F HA 0.156 4.683 4.527 0.000 0.000 0.298 167 F C 2.218 178.057 175.800 0.064 0.000 1.119 167 F CA 0.228 58.166 58.000 -0.103 0.000 1.451 167 F CB -0.858 37.895 39.000 -0.412 0.000 1.091 167 F HN 0.127 nan 8.300 nan 0.000 0.563 168 A N 0.449 123.405 122.820 0.227 0.000 1.969 168 A HA -0.082 4.238 4.320 0.000 0.000 0.218 168 A C 2.256 179.918 177.584 0.130 0.000 1.169 168 A CA 1.908 54.059 52.037 0.190 0.000 0.635 168 A CB -0.964 18.120 19.000 0.140 0.000 0.810 168 A HN 0.370 nan 8.150 nan 0.000 0.445 169 E N -0.723 119.539 120.200 0.104 0.000 2.033 169 E HA 0.378 4.728 4.350 0.000 0.000 0.189 169 E C 1.108 177.752 176.600 0.073 0.000 0.979 169 E CA 1.265 57.709 56.400 0.073 0.000 0.802 169 E CB -0.613 29.118 29.700 0.050 0.000 0.763 169 E HN 1.426 nan 8.360 nan 0.000 0.449 170 G N -1.846 107.014 108.800 0.101 0.000 2.489 170 G HA2 0.444 4.404 3.960 0.000 0.000 0.291 170 G HA3 0.444 4.404 3.960 0.000 0.000 0.291 170 G C -0.918 174.019 174.900 0.062 0.000 1.487 170 G CA -0.419 44.713 45.100 0.053 0.000 0.795 170 G HN 0.333 nan 8.290 nan 0.000 0.513 171 L N 0.415 121.562 121.223 -0.125 0.000 2.965 171 L HA 0.455 4.795 4.340 0.000 0.000 0.254 171 L C 2.002 178.675 176.870 -0.328 0.000 1.220 171 L CA 0.953 55.557 54.840 -0.393 0.000 1.023 171 L CB 0.534 42.062 42.059 -0.885 0.000 1.355 171 L HN 0.862 nan 8.230 nan 0.000 0.545 172 E N -0.396 119.729 120.200 -0.125 0.000 2.451 172 E HA 0.658 5.008 4.350 0.000 0.000 0.194 172 E C 0.782 177.379 176.600 -0.006 0.000 1.027 172 E CA 0.853 57.203 56.400 -0.083 0.000 0.914 172 E CB -0.233 29.428 29.700 -0.065 0.000 1.054 172 E HN 0.429 nan 8.360 nan 0.000 0.461 173 T N -1.046 113.542 114.554 0.057 0.000 3.159 173 T HA 0.590 4.940 4.350 0.000 0.000 0.343 173 T C -0.212 174.608 174.700 0.200 0.000 1.364 173 T CA -0.058 62.102 62.100 0.101 0.000 1.102 173 T CB 0.784 69.697 68.868 0.074 0.000 1.263 173 T HN 0.899 nan 8.240 nan 0.000 0.477 174 V N 0.386 120.412 119.914 0.188 0.000 3.158 174 V HA 1.067 5.187 4.120 0.000 0.000 0.315 174 V C 0.817 177.057 176.094 0.243 0.000 1.148 174 V CA -0.097 62.371 62.300 0.281 0.000 1.042 174 V CB 1.304 33.242 31.823 0.193 0.000 1.101 174 V HN 1.360 nan 8.190 nan 0.000 0.448 175 G N -0.302 108.681 108.800 0.304 0.000 2.630 175 G HA2 0.439 4.399 3.960 0.000 0.000 0.223 175 G HA3 0.439 4.399 3.960 0.000 0.000 0.223 175 G C -0.434 174.584 174.900 0.197 0.000 1.434 175 G CA 0.035 45.232 45.100 0.162 0.000 1.057 175 G HN 0.753 nan 8.290 nan 0.000 0.570 176 D N -0.656 119.803 120.400 0.098 0.000 2.424 176 D HA 0.073 4.713 4.640 0.000 0.000 0.220 176 D C 1.122 177.429 176.300 0.011 0.000 1.150 176 D CA -0.083 53.977 54.000 0.100 0.000 0.831 176 D CB 0.172 41.014 40.800 0.071 0.000 0.981 176 D HN 0.442 nan 8.370 nan 0.000 0.500 177 N N -0.470 118.171 118.700 -0.099 0.000 2.270 177 N HA 0.040 4.780 4.740 0.000 0.000 0.198 177 N C -0.348 174.927 175.510 -0.393 0.000 1.117 177 N CA -0.226 52.663 53.050 -0.268 0.000 0.845 177 N CB -0.130 38.142 38.487 -0.358 0.000 0.980 177 N HN -0.085 nan 8.380 nan 0.000 0.486 178 F N 0.532 120.462 119.950 -0.033 0.000 2.399 178 F HA 0.507 5.034 4.527 0.000 0.000 0.334 178 F C 0.154 175.914 175.800 -0.068 0.000 1.097 178 F CA -0.910 57.065 58.000 -0.043 0.000 1.076 178 F CB 1.257 40.240 39.000 -0.029 0.000 1.162 178 F HN -0.140 nan 8.300 nan 0.000 0.495 179 L N 3.239 124.531 121.223 0.115 0.000 2.406 179 L HA 0.477 4.817 4.340 0.000 0.000 0.272 179 L C -0.409 176.487 176.870 0.044 0.000 0.980 179 L CA -0.793 54.063 54.840 0.027 0.000 0.831 179 L CB 2.163 44.200 42.059 -0.036 0.000 1.253 179 L HN 0.548 nan 8.230 nan 0.000 0.406 180 R N 1.815 122.328 120.500 0.021 0.000 2.234 180 R HA 0.245 4.585 4.340 0.000 0.000 0.324 180 R C -0.451 175.888 176.300 0.065 0.000 1.054 180 R CA -0.600 55.521 56.100 0.036 0.000 0.912 180 R CB 0.574 30.871 30.300 -0.005 0.000 1.030 180 R HN 0.567 nan 8.270 nan 0.000 0.455 181 H N 4.270 123.352 119.070 0.019 0.000 2.764 181 H HA 0.212 4.769 4.556 0.000 0.000 0.341 181 H C -0.956 174.366 175.328 -0.010 0.000 1.072 181 H CA 0.105 56.180 56.048 0.045 0.000 1.444 181 H CB 0.572 30.458 29.762 0.207 0.000 1.458 181 H HN 0.475 nan 8.280 nan 0.000 0.572 182 L N 4.105 125.030 121.223 -0.496 0.000 2.307 182 L HA 0.324 4.664 4.340 0.000 0.000 0.284 182 L C 1.454 177.821 176.870 -0.840 0.000 1.023 182 L CA -0.519 54.016 54.840 -0.509 0.000 0.810 182 L CB 1.951 43.844 42.059 -0.277 0.000 1.231 182 L HN 0.958 nan 8.230 nan 0.000 0.423 183 G N 3.655 112.104 108.800 -0.585 0.000 3.262 183 G HA2 0.030 3.990 3.960 0.000 0.000 0.222 183 G HA3 0.030 3.990 3.960 0.000 0.000 0.222 183 G C 0.235 174.861 174.900 -0.455 0.000 1.269 183 G CA 0.052 44.853 45.100 -0.499 0.000 1.032 183 G HN 0.518 nan 8.290 nan 0.000 0.502 184 I N -0.322 119.935 120.570 -0.523 0.000 2.321 184 I HA 0.613 4.783 4.170 0.000 0.000 0.291 184 I C -1.133 174.716 176.117 -0.446 0.000 0.998 184 I CA -1.198 59.909 61.300 -0.322 0.000 1.227 184 I CB 0.846 38.728 38.000 -0.196 0.000 1.368 184 I HN 0.014 nan 8.210 nan 0.000 0.466 185 Y N 4.840 125.026 120.300 -0.190 0.000 2.524 185 Y HA 0.746 5.296 4.550 0.000 0.000 0.344 185 Y C 0.528 176.089 175.900 -0.566 0.000 1.012 185 Y CA -0.855 57.025 58.100 -0.366 0.000 1.068 185 Y CB 2.237 40.406 38.460 -0.484 0.000 1.249 185 Y HN 0.567 nan 8.280 nan 0.000 0.468 186 G N 1.381 109.917 108.800 -0.440 0.000 2.566 186 G HA2 0.670 4.630 3.960 0.000 0.000 0.311 186 G HA3 0.670 4.630 3.960 0.000 0.000 0.311 186 G C -1.961 172.675 174.900 -0.441 0.000 1.322 186 G CA -0.676 44.182 45.100 -0.403 0.000 0.969 186 G HN 0.659 nan 8.290 nan 0.000 0.490 187 Y N -0.639 119.654 120.300 -0.010 0.000 2.641 187 Y HA 0.622 5.172 4.550 0.000 0.000 0.333 187 Y C -0.093 175.803 175.900 -0.008 0.000 1.174 187 Y CA -1.760 56.316 58.100 -0.041 0.000 1.057 187 Y CB 1.318 39.769 38.460 -0.015 0.000 1.322 187 Y HN 0.474 nan 8.280 nan 0.000 0.457 188 R N 0.407 121.033 120.500 0.211 0.000 2.531 188 R HA 0.565 4.905 4.340 0.000 0.000 0.273 188 R C 0.932 177.307 176.300 0.125 0.000 1.070 188 R CA 0.295 56.478 56.100 0.138 0.000 1.112 188 R CB 1.186 31.550 30.300 0.107 0.000 1.049 188 R HN 0.926 nan 8.270 nan 0.000 0.508 189 A N 2.050 124.911 122.820 0.067 0.000 1.908 189 A HA -0.150 4.170 4.320 0.000 0.000 0.218 189 A C 2.138 179.748 177.584 0.044 0.000 1.181 189 A CA 2.022 54.091 52.037 0.053 0.000 0.627 189 A CB -1.229 17.833 19.000 0.103 0.000 0.818 189 A HN 0.937 nan 8.150 nan 0.000 0.445 190 G N -1.299 107.540 108.800 0.065 0.000 2.469 190 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 190 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 190 G C 1.475 176.387 174.900 0.020 0.000 1.150 190 G CA 1.240 46.365 45.100 0.042 0.000 0.763 190 G HN 0.495 nan 8.290 nan 0.000 0.561 191 F N 1.028 120.935 119.950 -0.072 0.000 2.084 191 F HA 0.050 4.577 4.527 0.000 0.000 0.296 191 F C 2.570 178.234 175.800 -0.227 0.000 1.111 191 F CA 1.150 59.079 58.000 -0.118 0.000 1.224 191 F CB -0.203 38.784 39.000 -0.021 0.000 0.991 191 F HN 0.081 nan 8.300 nan 0.000 0.471 192 I N 1.002 121.514 120.570 -0.096 0.000 2.113 192 I HA -0.394 3.776 4.170 0.000 0.000 0.242 192 I C 2.606 178.548 176.117 -0.292 0.000 1.064 192 I CA 2.118 63.219 61.300 -0.333 0.000 1.320 192 I CB -0.531 37.242 38.000 -0.378 0.000 1.028 192 I HN 0.186 nan 8.210 nan 0.000 0.406 193 R N 1.137 121.511 120.500 -0.210 0.000 2.316 193 R HA -0.067 4.273 4.340 0.000 0.000 0.202 193 R C 2.137 178.273 176.300 -0.274 0.000 1.029 193 R CA 1.177 57.165 56.100 -0.187 0.000 1.018 193 R CB -0.297 29.939 30.300 -0.106 0.000 0.888 193 R HN 0.303 nan 8.270 nan 0.000 0.471 194 R N 0.549 120.784 120.500 -0.442 0.000 2.121 194 R HA -0.038 4.302 4.340 0.000 0.000 0.206 194 R C 1.862 177.518 176.300 -1.073 0.000 1.094 194 R CA 0.781 56.487 56.100 -0.656 0.000 1.055 194 R CB -1.742 28.142 30.300 -0.694 0.000 0.964 194 R HN 0.478 nan 8.270 nan 0.000 0.473 195 Y N 1.950 121.408 120.300 -1.405 0.000 2.096 195 Y HA -0.331 4.219 4.550 0.000 0.000 0.278 195 Y C 2.300 177.797 175.900 -0.671 0.000 1.192 195 Y CA 3.033 60.309 58.100 -1.373 0.000 1.143 195 Y CB -0.304 37.624 38.460 -0.887 0.000 0.963 195 Y HN 0.126 nan 8.280 nan 0.000 0.505 196 V N -0.804 119.018 119.914 -0.153 0.000 2.720 196 V HA -0.216 3.904 4.120 0.000 0.000 0.256 196 V C 1.200 177.220 176.094 -0.123 0.000 1.082 196 V CA 2.246 64.522 62.300 -0.041 0.000 1.101 196 V CB -0.648 31.159 31.823 -0.026 0.000 0.693 196 V HN 0.511 nan 8.190 nan 0.000 0.479 197 N N -1.843 116.729 118.700 -0.214 0.000 2.236 197 N HA 0.084 4.824 4.740 0.000 0.000 0.196 197 N C 0.059 175.553 175.510 -0.026 0.000 1.114 197 N CA -0.143 52.840 53.050 -0.111 0.000 0.859 197 N CB -0.060 38.362 38.487 -0.107 0.000 0.982 197 N HN 0.556 nan 8.380 nan 0.000 0.493 198 W N 2.486 123.617 121.300 -0.282 0.000 2.193 198 W HA 0.099 4.759 4.660 0.000 0.000 0.338 198 W C 1.258 177.697 176.519 -0.133 0.000 1.310 198 W CA -0.687 56.449 57.345 -0.348 0.000 1.243 198 W CB -0.153 28.876 29.460 -0.718 0.000 1.165 198 W HN 0.031 nan 8.180 nan 0.000 0.566 199 Q N 5.900 125.844 119.800 0.241 0.000 2.286 199 Q HA 0.097 4.437 4.340 0.000 0.000 0.267 199 Q C -1.826 174.293 176.000 0.198 0.000 1.028 199 Q CA -1.579 54.337 55.803 0.189 0.000 0.901 199 Q CB 0.599 29.451 28.738 0.189 0.000 1.183 199 Q HN 0.011 nan 8.270 nan 0.000 0.392 200 P HA -0.126 nan 4.420 nan 0.000 0.260 200 P C -0.670 176.553 177.300 -0.129 0.000 1.172 200 P CA 0.381 63.485 63.100 0.006 0.000 0.760 200 P CB 0.644 32.329 31.700 -0.025 0.000 0.773 201 S N 5.081 120.639 115.700 -0.237 0.000 2.564 201 S HA 0.203 4.673 4.470 0.000 0.000 0.278 201 S C -1.088 173.090 174.600 -0.703 0.000 1.333 201 S CA -1.166 56.527 58.200 -0.845 0.000 1.048 201 S CB 0.149 62.917 63.200 -0.720 0.000 0.900 201 S HN 0.288 nan 8.310 nan 0.000 0.505 202 P HA -0.076 nan 4.420 nan 0.000 0.218 202 P C 1.583 178.708 177.300 -0.291 0.000 1.149 202 P CA 0.487 63.322 63.100 -0.441 0.000 0.817 202 P CB 0.019 31.500 31.700 -0.365 0.000 0.785 203 L N 0.671 121.648 121.223 -0.410 0.000 2.017 203 L HA -0.119 4.221 4.340 0.000 0.000 0.208 203 L C 2.671 179.508 176.870 -0.055 0.000 1.073 203 L CA 1.836 56.590 54.840 -0.144 0.000 0.745 203 L CB -1.466 40.553 42.059 -0.068 0.000 0.894 203 L HN -0.065 nan 8.230 nan 0.000 0.432 204 E N -1.394 118.751 120.200 -0.092 0.000 2.136 204 E HA -0.360 3.990 4.350 0.000 0.000 0.208 204 E C 2.250 178.869 176.600 0.032 0.000 1.035 204 E CA 1.890 58.282 56.400 -0.015 0.000 0.838 204 E CB -0.265 29.416 29.700 -0.032 0.000 0.748 204 E HN 0.652 nan 8.360 nan 0.000 0.459 205 H N -0.106 118.919 119.070 -0.075 0.000 2.403 205 H HA -0.037 4.519 4.556 0.000 0.000 0.298 205 H C 2.186 177.498 175.328 -0.027 0.000 1.059 205 H CA 1.329 57.349 56.048 -0.047 0.000 1.363 205 H CB 0.095 29.818 29.762 -0.064 0.000 1.410 205 H HN 0.204 nan 8.280 nan 0.000 0.528 206 I N 0.819 121.376 120.570 -0.022 0.000 2.163 206 I HA -0.161 4.009 4.170 0.000 0.000 0.240 206 I C 1.419 177.505 176.117 -0.052 0.000 1.081 206 I CA 0.863 62.130 61.300 -0.055 0.000 1.353 206 I CB -0.248 37.760 38.000 0.014 0.000 1.054 206 I HN 0.186 nan 8.210 nan 0.000 0.407 210 E N 1.699 121.928 120.200 0.049 0.000 2.371 210 E HA -0.100 4.250 4.350 0.000 0.000 0.194 210 E C 1.507 178.188 176.600 0.135 0.000 1.012 210 E CA 0.930 57.395 56.400 0.108 0.000 0.860 210 E CB -0.022 29.763 29.700 0.141 0.000 0.811 210 E HN 0.711 nan 8.360 nan 0.000 0.502 211 Q N 0.245 120.039 119.800 -0.011 0.000 2.369 211 Q HA 0.040 4.380 4.340 0.000 0.000 0.206 211 Q C 2.083 178.097 176.000 0.024 0.000 0.963 211 Q CA 0.808 56.570 55.803 -0.068 0.000 0.894 211 Q CB -0.417 28.060 28.738 -0.434 0.000 0.965 211 Q HN 0.559 nan 8.270 nan 0.000 0.475 212 L N 0.713 121.953 121.223 0.029 0.000 2.265 212 L HA -0.087 4.253 4.340 0.000 0.000 0.215 212 L C 2.851 179.865 176.870 0.241 0.000 1.117 212 L CA 1.162 56.083 54.840 0.135 0.000 0.782 212 L CB -0.473 41.638 42.059 0.086 0.000 0.914 212 L HN 0.247 nan 8.230 nan 0.000 0.441 213 R N 0.029 120.682 120.500 0.255 0.000 2.081 213 R HA -0.147 4.193 4.340 0.000 0.000 0.235 213 R C 2.209 178.820 176.300 0.520 0.000 1.131 213 R CA 1.356 57.667 56.100 0.352 0.000 0.960 213 R CB -0.107 30.327 30.300 0.223 0.000 0.856 213 R HN 0.140 nan 8.270 nan 0.000 0.436 214 V N 1.305 121.559 119.914 0.566 0.000 2.295 214 V HA -0.247 3.873 4.120 0.000 0.000 0.246 214 V C 2.346 178.718 176.094 0.463 0.000 1.049 214 V CA 1.703 64.401 62.300 0.664 0.000 1.024 214 V CB -0.319 31.912 31.823 0.679 0.000 0.648 214 V HN 0.346 nan 8.190 nan 0.000 0.447 215 L N -1.830 119.627 121.223 0.391 0.000 2.046 215 L HA -0.206 4.134 4.340 0.000 0.000 0.208 215 L C 2.323 179.355 176.870 0.271 0.000 1.077 215 L CA 2.012 57.047 54.840 0.325 0.000 0.747 215 L CB -0.598 41.678 42.059 0.360 0.000 0.896 215 L HN 0.485 nan 8.230 nan 0.000 0.432 216 W N 0.050 121.393 121.300 0.072 0.000 2.374 216 W HA -0.237 4.423 4.660 0.000 0.000 0.288 216 W C 1.977 178.337 176.519 -0.265 0.000 1.218 216 W CA 1.259 58.544 57.345 -0.100 0.000 1.245 216 W CB -0.226 29.138 29.460 -0.160 0.000 1.126 216 W HN 0.072 nan 8.180 nan 0.000 0.545 217 Y N 0.073 120.291 120.300 -0.137 0.000 2.502 217 Y HA 0.225 4.775 4.550 0.000 0.000 0.295 217 Y C 1.993 177.728 175.900 -0.275 0.000 1.193 217 Y CA 0.826 58.657 58.100 -0.448 0.000 1.295 217 Y CB -0.137 37.738 38.460 -0.974 0.000 1.059 217 Y HN 0.080 nan 8.280 nan 0.000 0.514 218 G N -0.248 108.538 108.800 -0.024 0.000 2.141 218 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 218 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 218 G C 0.062 175.034 174.900 0.119 0.000 0.982 218 G CA -0.127 44.983 45.100 0.015 0.000 0.662 218 G HN 0.281 nan 8.290 nan 0.000 0.527 219 E N 0.070 120.409 120.200 0.232 0.000 2.254 219 E HA 0.522 4.872 4.350 0.000 0.000 0.261 219 E C 0.255 177.005 176.600 0.249 0.000 1.051 219 E CA -0.484 56.102 56.400 0.311 0.000 0.902 219 E CB 1.086 31.144 29.700 0.596 0.000 1.168 219 E HN 0.342 nan 8.360 nan 0.000 0.423 220 K N 0.885 121.399 120.400 0.191 0.000 2.156 220 K HA 0.569 4.889 4.320 0.000 0.000 0.250 220 K C -0.228 176.522 176.600 0.250 0.000 0.955 220 K CA -0.628 55.763 56.287 0.173 0.000 0.855 220 K CB 1.299 33.799 32.500 -0.001 0.000 1.101 220 K HN 0.342 nan 8.250 nan 0.000 0.434 221 I N 2.248 123.024 120.570 0.344 0.000 2.448 221 I HA 0.110 4.280 4.170 0.000 0.000 0.281 221 I C -0.454 175.886 176.117 0.372 0.000 1.027 221 I CA -0.783 60.726 61.300 0.348 0.000 1.111 221 I CB 1.184 39.428 38.000 0.407 0.000 1.236 221 I HN 0.608 nan 8.210 nan 0.000 0.452 222 H N 6.207 125.416 119.070 0.232 0.000 2.683 222 H HA 0.509 5.065 4.556 0.000 0.000 0.339 222 H C -1.169 174.152 175.328 -0.012 0.000 1.081 222 H CA 0.092 56.144 56.048 0.006 0.000 1.432 222 H CB 1.004 30.705 29.762 -0.102 0.000 1.462 222 H HN 0.256 nan 8.280 nan 0.000 0.557 223 V N 4.188 123.586 119.914 -0.860 0.000 2.638 223 V HA 0.714 4.834 4.120 0.000 0.000 0.306 223 V C -0.321 175.390 176.094 -0.638 0.000 1.052 223 V CA -0.308 61.693 62.300 -0.499 0.000 0.885 223 V CB 1.267 32.923 31.823 -0.279 0.000 0.999 223 V HN 1.052 nan 8.190 nan 0.000 0.424 224 A N 3.486 126.119 122.820 -0.313 0.000 2.423 224 A HA 0.879 5.199 4.320 0.000 0.000 0.304 224 A C -0.770 176.747 177.584 -0.112 0.000 1.104 224 A CA -0.708 51.219 52.037 -0.182 0.000 0.757 224 A CB 1.883 20.858 19.000 -0.041 0.000 1.313 224 A HN 0.644 nan 8.150 nan 0.000 0.423 225 V N 1.969 121.832 119.914 -0.085 0.000 2.479 225 V HA 0.371 4.491 4.120 0.000 0.000 0.281 225 V C 1.156 177.216 176.094 -0.056 0.000 1.031 225 V CA 0.317 62.577 62.300 -0.067 0.000 1.038 225 V CB 0.398 32.189 31.823 -0.053 0.000 0.981 225 V HN 1.184 nan 8.190 nan 0.000 0.478 226 A N 4.361 127.146 122.820 -0.060 0.000 2.561 226 A HA 0.020 4.340 4.320 0.000 0.000 0.234 226 A C 1.272 178.831 177.584 -0.042 0.000 1.055 226 A CA 0.301 52.304 52.037 -0.057 0.000 0.756 226 A CB 0.015 18.975 19.000 -0.065 0.000 0.986 226 A HN 0.972 nan 8.150 nan 0.000 0.505 227 Q N 0.447 120.224 119.800 -0.039 0.000 2.437 227 Q HA -0.031 4.309 4.340 0.000 0.000 0.210 227 Q C 0.183 176.170 176.000 -0.023 0.000 0.972 227 Q CA 1.422 57.208 55.803 -0.028 0.000 0.903 227 Q CB 0.123 28.844 28.738 -0.027 0.000 0.967 227 Q HN 0.809 nan 8.270 nan 0.000 0.486 228 E N -0.761 119.423 120.200 -0.027 0.000 2.352 228 E HA 0.261 4.611 4.350 0.000 0.000 0.280 228 E C -1.715 174.868 176.600 -0.028 0.000 0.930 228 E CA -0.562 55.825 56.400 -0.022 0.000 0.765 228 E CB 2.341 32.029 29.700 -0.019 0.000 1.219 228 E HN -0.033 nan 8.360 nan 0.000 0.434 229 V N 4.719 124.620 119.914 -0.022 0.000 2.427 229 V HA 0.225 4.345 4.120 0.000 0.000 0.268 229 V C -1.979 174.097 176.094 -0.030 0.000 1.046 229 V CA -1.174 61.109 62.300 -0.028 0.000 0.970 229 V CB 0.292 32.104 31.823 -0.018 0.000 1.001 229 V HN 0.548 nan 8.190 nan 0.000 0.476 230 P HA 0.269 nan 4.420 nan 0.000 0.276 230 P C 0.287 177.565 177.300 -0.037 0.000 1.230 230 P CA 0.062 63.137 63.100 -0.041 0.000 0.776 230 P CB 0.793 32.461 31.700 -0.055 0.000 0.888 231 G N 1.999 110.779 108.800 -0.033 0.000 2.483 231 G HA2 0.384 4.344 3.960 0.000 0.000 0.248 231 G HA3 0.384 4.344 3.960 0.000 0.000 0.248 231 G C 0.209 175.089 174.900 -0.034 0.000 1.248 231 G CA -0.267 44.814 45.100 -0.031 0.000 0.838 231 G HN 0.634 nan 8.290 nan 0.000 0.566 232 T N -0.117 114.419 114.554 -0.031 0.000 2.860 232 T HA 0.504 4.854 4.350 0.000 0.000 0.299 232 T C 1.259 175.942 174.700 -0.029 0.000 1.045 232 T CA 0.040 62.122 62.100 -0.031 0.000 1.071 232 T CB 1.086 69.939 68.868 -0.026 0.000 0.985 232 T HN 0.832 nan 8.240 nan 0.000 0.537 233 G N -0.035 108.749 108.800 -0.026 0.000 2.661 233 G HA2 0.417 4.377 3.960 0.000 0.000 0.272 233 G HA3 0.417 4.377 3.960 0.000 0.000 0.272 233 G C -0.756 174.132 174.900 -0.021 0.000 1.296 233 G CA -0.625 44.462 45.100 -0.022 0.000 0.998 233 G HN 0.931 nan 8.290 nan 0.000 0.553 234 V N 1.137 121.040 119.914 -0.019 0.000 2.380 234 V HA 0.316 4.436 4.120 0.000 0.000 0.286 234 V C -0.564 175.517 176.094 -0.021 0.000 1.015 234 V CA -0.150 62.137 62.300 -0.021 0.000 0.834 234 V CB 1.407 33.216 31.823 -0.023 0.000 1.009 234 V HN 0.907 nan 8.190 nan 0.000 0.428 235 D N 1.332 121.720 120.400 -0.020 0.000 2.401 235 D HA 0.085 4.725 4.640 0.000 0.000 0.269 235 D C 0.731 177.018 176.300 -0.022 0.000 1.117 235 D CA 0.027 54.014 54.000 -0.022 0.000 0.829 235 D CB 0.646 41.437 40.800 -0.015 0.000 1.350 235 D HN 0.387 nan 8.370 nan 0.000 0.529 236 T N 2.012 116.555 114.554 -0.019 0.000 2.875 236 T HA 0.325 4.675 4.350 0.000 0.000 0.284 236 T C -1.831 172.858 174.700 -0.019 0.000 0.995 236 T CA -1.903 60.187 62.100 -0.017 0.000 1.060 236 T CB 2.041 70.901 68.868 -0.013 0.000 0.967 236 T HN -0.216 nan 8.240 nan 0.000 0.476 237 P HA -0.101 nan 4.420 nan 0.000 0.218 237 P C 0.937 178.229 177.300 -0.015 0.000 1.148 237 P CA 1.220 64.309 63.100 -0.017 0.000 0.822 237 P CB 0.361 32.052 31.700 -0.015 0.000 0.784 238 E N -0.209 119.983 120.200 -0.013 0.000 2.107 238 E HA -0.136 4.214 4.350 0.000 0.000 0.191 238 E C 1.634 178.225 176.600 -0.015 0.000 0.982 238 E CA 0.809 57.202 56.400 -0.012 0.000 0.809 238 E CB -0.355 29.339 29.700 -0.011 0.000 0.756 238 E HN 0.255 nan 8.360 nan 0.000 0.459 239 D N 0.909 121.300 120.400 -0.016 0.000 2.144 239 D HA -0.125 4.515 4.640 0.000 0.000 0.200 239 D C 1.976 178.263 176.300 -0.022 0.000 0.978 239 D CA 0.506 54.494 54.000 -0.019 0.000 0.833 239 D CB -0.116 40.672 40.800 -0.020 0.000 0.961 239 D HN 0.062 nan 8.370 nan 0.000 0.470 240 L N 1.188 122.398 121.223 -0.021 0.000 2.017 240 L HA -0.120 4.220 4.340 0.000 0.000 0.208 240 L C 1.973 178.831 176.870 -0.019 0.000 1.073 240 L CA 1.739 56.567 54.840 -0.021 0.000 0.745 240 L CB -0.373 41.674 42.059 -0.019 0.000 0.894 240 L HN -0.168 nan 8.230 nan 0.000 0.432 241 E N -0.243 119.948 120.200 -0.016 0.000 2.077 241 E HA -0.248 4.102 4.350 0.000 0.000 0.193 241 E C 2.332 178.922 176.600 -0.017 0.000 0.989 241 E CA 1.035 57.426 56.400 -0.014 0.000 0.800 241 E CB -0.197 29.496 29.700 -0.011 0.000 0.746 241 E HN 0.476 nan 8.360 nan 0.000 0.452 242 R N 0.474 120.963 120.500 -0.019 0.000 2.103 242 R HA -0.149 4.191 4.340 0.000 0.000 0.234 242 R C 2.376 178.659 176.300 -0.029 0.000 1.132 242 R CA 1.918 58.005 56.100 -0.021 0.000 0.925 242 R CB -0.486 29.802 30.300 -0.021 0.000 0.842 242 R HN -0.003 nan 8.270 nan 0.000 0.430 243 V N 1.648 121.540 119.914 -0.037 0.000 2.324 243 V HA -0.303 3.817 4.120 0.000 0.000 0.250 243 V C 2.611 178.669 176.094 -0.060 0.000 1.060 243 V CA 2.029 64.296 62.300 -0.055 0.000 1.042 243 V CB -0.616 31.169 31.823 -0.063 0.000 0.650 243 V HN 0.410 nan 8.190 nan 0.000 0.450 244 R N -0.125 120.350 120.500 -0.041 0.000 2.103 244 R HA -0.197 4.143 4.340 0.000 0.000 0.242 244 R C 2.358 178.644 176.300 -0.024 0.000 1.142 244 R CA 1.755 57.839 56.100 -0.027 0.000 0.960 244 R CB -0.808 29.485 30.300 -0.011 0.000 0.858 244 R HN 0.572 nan 8.270 nan 0.000 0.439 245 A N 1.038 123.845 122.820 -0.022 0.000 1.897 245 A HA -0.072 4.248 4.320 0.000 0.000 0.215 245 A C 1.223 178.793 177.584 -0.022 0.000 1.181 245 A CA 0.691 52.717 52.037 -0.018 0.000 0.620 245 A CB -0.131 18.860 19.000 -0.015 0.000 0.821 245 A HN 0.223 nan 8.150 nan 0.000 0.443 246 E N 0.000 120.181 120.200 -0.031 0.000 2.725 246 E HA 0.000 4.350 4.350 0.000 0.000 0.291 246 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 246 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440