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 1apn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTXXXXX XXPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS XXXXXXGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 D N 1.322 121.714 120.400 -0.013 0.000 2.382 2 D HA 0.448 5.071 4.640 -0.028 0.000 0.240 2 D C -0.159 176.149 176.300 0.012 0.000 1.146 2 D CA 0.799 54.789 54.000 -0.016 0.000 0.897 2 D CB 0.586 41.347 40.800 -0.065 0.000 1.197 2 D HN 0.392 nan 8.370 nan 0.000 0.432 3 T N 2.065 116.638 114.554 0.031 0.000 2.749 3 T HA 0.423 4.757 4.350 -0.028 0.000 0.287 3 T C 0.088 174.823 174.700 0.059 0.000 0.970 3 T CA -0.580 61.558 62.100 0.064 0.000 0.980 3 T CB 0.612 69.528 68.868 0.079 0.000 0.924 3 T HN 0.111 nan 8.240 nan 0.000 0.456 4 I N 3.804 124.427 120.570 0.087 0.000 2.436 4 I HA 0.436 4.590 4.170 -0.028 0.000 0.289 4 I C -0.291 175.915 176.117 0.149 0.000 1.010 4 I CA -0.880 60.464 61.300 0.072 0.000 1.098 4 I CB 1.851 39.790 38.000 -0.102 0.000 1.266 4 I HN 0.314 nan 8.210 nan 0.000 0.434 5 V N 5.188 125.178 119.914 0.126 0.000 2.513 5 V HA 0.866 4.970 4.120 -0.028 0.000 0.299 5 V C 0.088 176.275 176.094 0.156 0.000 1.035 5 V CA -0.419 61.972 62.300 0.152 0.000 0.889 5 V CB 1.803 33.704 31.823 0.131 0.000 0.988 5 V HN 0.917 nan 8.190 nan 0.000 0.440 6 A N 4.140 127.079 122.820 0.198 0.000 2.549 6 A HA 0.834 5.137 4.320 -0.028 0.000 0.297 6 A C -1.375 176.342 177.584 0.222 0.000 1.061 6 A CA -0.511 51.645 52.037 0.199 0.000 0.690 6 A CB 2.093 21.195 19.000 0.170 0.000 1.287 6 A HN 0.594 nan 8.150 nan 0.000 0.402 7 V N 2.649 122.720 119.914 0.261 0.000 2.328 7 V HA 0.518 4.621 4.120 -0.028 0.000 0.278 7 V C -0.332 175.846 176.094 0.139 0.000 1.021 7 V CA -0.248 62.182 62.300 0.216 0.000 0.838 7 V CB 0.776 32.770 31.823 0.285 0.000 0.999 7 V HN 1.035 nan 8.190 nan 0.000 0.447 8 E N 5.786 126.025 120.200 0.066 0.000 2.256 8 E HA 0.787 5.121 4.350 -0.028 0.000 0.267 8 E C -1.245 175.253 176.600 -0.168 0.000 0.892 8 E CA -0.847 55.544 56.400 -0.015 0.000 0.775 8 E CB 1.975 31.707 29.700 0.054 0.000 1.207 8 E HN 0.477 nan 8.360 nan 0.000 0.420 9 L N 1.938 122.962 121.223 -0.332 0.000 2.319 9 L HA 0.698 5.021 4.340 -0.028 0.000 0.281 9 L C -0.967 175.683 176.870 -0.368 0.000 1.005 9 L CA -0.850 53.575 54.840 -0.690 0.000 0.828 9 L CB 0.855 42.112 42.059 -1.336 0.000 1.227 9 L HN 0.790 nan 8.230 nan 0.000 0.415 10 D N 0.045 120.302 120.400 -0.239 0.000 2.596 10 D HA 0.487 5.111 4.640 -0.028 0.000 0.262 10 D C 0.127 176.477 176.300 0.083 0.000 1.210 10 D CA -0.380 53.643 54.000 0.038 0.000 0.873 10 D CB 2.121 43.020 40.800 0.165 0.000 1.408 10 D HN 0.406 nan 8.370 nan 0.000 0.441 11 T N -3.161 111.423 114.554 0.051 0.000 3.170 11 T HA 0.226 4.559 4.350 -0.028 0.000 0.288 11 T C -0.243 174.409 174.700 -0.081 0.000 0.992 11 T CA -0.374 61.720 62.100 -0.009 0.000 0.909 11 T CB -0.868 67.931 68.868 -0.116 0.000 1.133 11 T HN 0.336 nan 8.240 nan 0.000 0.530 12 Y N 2.691 123.066 120.300 0.125 0.000 2.497 12 Y HA 0.260 4.793 4.550 -0.028 0.000 0.334 12 Y C -0.902 175.070 175.900 0.120 0.000 1.199 12 Y CA -1.587 56.582 58.100 0.115 0.000 1.425 12 Y CB 0.198 38.726 38.460 0.113 0.000 1.291 12 Y HN 0.055 nan 8.280 nan 0.000 0.562 13 P HA -0.211 nan 4.420 nan 0.000 0.211 13 P C -0.470 176.922 177.300 0.154 0.000 1.181 13 P CA 1.481 64.680 63.100 0.165 0.000 0.929 13 P CB -0.016 31.773 31.700 0.147 0.000 0.789 14 N N 0.282 119.078 118.700 0.160 0.000 1.830 14 N HA -0.093 4.631 4.740 -0.028 0.000 0.306 14 N C -0.069 175.480 175.510 0.066 0.000 1.266 14 N CA 0.894 54.004 53.050 0.100 0.000 0.920 14 N CB -0.904 37.636 38.487 0.089 0.000 1.234 14 N HN 0.338 nan 8.380 nan 0.000 0.498 24 H N 0.459 119.789 119.070 0.432 0.000 3.064 24 H HA 0.534 5.074 4.556 -0.028 0.000 0.352 24 H C -1.589 173.840 175.328 0.168 0.000 1.260 24 H CA -0.827 55.395 56.048 0.288 0.000 1.160 24 H CB 1.717 31.579 29.762 0.165 0.000 1.879 24 H HN 0.478 nan 8.280 nan 0.000 0.544 25 I N 1.272 121.897 120.570 0.092 0.000 2.488 25 I HA 0.675 4.828 4.170 -0.028 0.000 0.299 25 I C -0.328 175.851 176.117 0.103 0.000 0.984 25 I CA -0.237 61.008 61.300 -0.092 0.000 1.250 25 I CB 1.318 39.228 38.000 -0.150 0.000 1.389 25 I HN 0.846 nan 8.210 nan 0.000 0.488 26 G N 6.909 115.762 108.800 0.088 0.000 2.690 26 G HA2 0.575 4.518 3.960 -0.028 0.000 0.293 26 G HA3 0.575 4.518 3.960 -0.028 0.000 0.293 26 G C -1.543 173.406 174.900 0.081 0.000 1.399 26 G CA -0.648 44.528 45.100 0.127 0.000 0.890 26 G HN 0.575 nan 8.290 nan 0.000 0.485 27 I N 1.474 122.070 120.570 0.043 0.000 2.321 27 I HA 0.257 4.411 4.170 -0.028 0.000 0.291 27 I C -0.971 175.134 176.117 -0.020 0.000 0.998 27 I CA -0.686 60.638 61.300 0.041 0.000 1.227 27 I CB 1.744 39.767 38.000 0.038 0.000 1.368 27 I HN 0.213 nan 8.210 nan 0.000 0.466 28 D N 7.910 128.344 120.400 0.056 0.000 2.349 28 D HA 0.386 5.010 4.640 -0.028 0.000 0.232 28 D C -0.324 176.020 176.300 0.073 0.000 1.071 28 D CA -0.184 53.835 54.000 0.032 0.000 0.832 28 D CB 2.155 43.042 40.800 0.145 0.000 1.086 28 D HN 0.156 nan 8.370 nan 0.000 0.504 29 I N 2.925 123.495 120.570 0.001 0.000 2.371 29 I HA 0.118 4.271 4.170 -0.028 0.000 0.282 29 I C 1.197 177.353 176.117 0.065 0.000 1.031 29 I CA -0.287 61.057 61.300 0.074 0.000 1.180 29 I CB 0.729 38.785 38.000 0.093 0.000 1.336 29 I HN 0.446 nan 8.210 nan 0.000 0.467 30 K N 1.688 122.176 120.400 0.147 0.000 3.595 30 K HA -0.224 4.079 4.320 -0.028 0.000 0.284 30 K C 0.595 177.241 176.600 0.078 0.000 1.150 30 K CA 1.680 58.069 56.287 0.169 0.000 1.056 30 K CB -0.709 31.853 32.500 0.102 0.000 1.354 30 K HN 0.696 nan 8.250 nan 0.000 0.448 31 S N -0.550 115.036 115.700 -0.191 0.000 2.638 31 S HA 0.445 4.899 4.470 -0.028 0.000 0.302 31 S C 0.469 174.440 174.600 -1.049 0.000 1.096 31 S CA -0.311 57.592 58.200 -0.495 0.000 0.953 31 S CB 2.520 65.561 63.200 -0.264 0.000 1.107 31 S HN 0.059 nan 8.310 nan 0.000 0.503 32 V N 1.874 121.081 119.914 -1.178 0.000 3.306 32 V HA 0.259 4.362 4.120 -0.028 0.000 0.264 32 V C 0.730 176.574 176.094 -0.418 0.000 1.149 32 V CA 0.641 62.348 62.300 -0.989 0.000 1.143 32 V CB -0.612 30.857 31.823 -0.589 0.000 0.767 32 V HN 0.712 nan 8.190 nan 0.000 0.476 33 R N 2.171 122.472 120.500 -0.332 0.000 2.459 33 R HA 0.208 4.532 4.340 -0.028 0.000 0.301 33 R C 0.379 176.568 176.300 -0.185 0.000 1.286 33 R CA 0.158 56.138 56.100 -0.200 0.000 1.046 33 R CB -0.289 29.916 30.300 -0.158 0.000 1.071 33 R HN 0.422 nan 8.270 nan 0.000 0.512 34 S N 3.249 118.861 115.700 -0.147 0.000 2.593 34 S HA -0.034 4.420 4.470 -0.028 0.000 0.300 34 S C 1.349 175.849 174.600 -0.167 0.000 1.267 34 S CA -0.013 58.110 58.200 -0.128 0.000 1.065 34 S CB 0.658 63.823 63.200 -0.059 0.000 0.807 34 S HN 0.296 nan 8.310 nan 0.000 0.499 35 K N 1.632 121.873 120.400 -0.265 0.000 2.217 35 K HA 0.092 4.395 4.320 -0.028 0.000 0.202 35 K C 0.506 176.910 176.600 -0.327 0.000 1.051 35 K CA 0.969 57.008 56.287 -0.413 0.000 0.952 35 K CB -0.041 31.890 32.500 -0.948 0.000 0.736 35 K HN 0.495 nan 8.250 nan 0.000 0.453 36 K N 0.162 120.434 120.400 -0.213 0.000 2.557 36 K HA 0.175 4.478 4.320 -0.028 0.000 0.257 36 K C -1.606 174.993 176.600 -0.001 0.000 0.933 36 K CA -0.289 55.963 56.287 -0.059 0.000 0.820 36 K CB 1.676 34.187 32.500 0.018 0.000 1.330 36 K HN 0.008 nan 8.250 nan 0.000 0.432 37 T N 0.062 114.635 114.554 0.032 0.000 2.903 37 T HA 0.920 5.254 4.350 -0.028 0.000 0.299 37 T C -0.938 173.821 174.700 0.098 0.000 1.093 37 T CA -0.886 61.262 62.100 0.079 0.000 1.002 37 T CB 1.834 70.721 68.868 0.032 0.000 1.127 37 T HN 0.591 nan 8.240 nan 0.000 0.488 38 A N 1.384 124.289 122.820 0.142 0.000 2.479 38 A HA 0.795 5.098 4.320 -0.028 0.000 0.296 38 A C -0.373 177.332 177.584 0.202 0.000 1.121 38 A CA -1.113 51.007 52.037 0.139 0.000 0.743 38 A CB 1.493 20.567 19.000 0.123 0.000 1.323 38 A HN 1.003 nan 8.150 nan 0.000 0.415 39 K N 0.636 121.148 120.400 0.187 0.000 2.379 39 K HA 0.172 4.475 4.320 -0.028 0.000 0.284 39 K C -1.251 175.531 176.600 0.303 0.000 1.044 39 K CA 0.025 56.447 56.287 0.224 0.000 0.974 39 K CB 0.415 33.005 32.500 0.150 0.000 0.962 39 K HN 0.615 nan 8.250 nan 0.000 0.474 40 W N 4.508 125.876 121.300 0.112 0.000 2.666 40 W HA 0.359 5.003 4.660 -0.027 0.000 0.334 40 W C -1.139 175.444 176.519 0.107 0.000 1.051 40 W CA -1.019 56.390 57.345 0.107 0.000 1.224 40 W CB 1.133 30.644 29.460 0.084 0.000 1.405 40 W HN 0.480 nan 8.180 nan 0.000 0.513 41 N N 6.407 125.066 118.700 -0.068 0.000 2.707 41 N HA 0.118 4.841 4.740 -0.028 0.000 0.235 41 N C -0.215 174.919 175.510 -0.628 0.000 1.028 41 N CA -0.435 52.464 53.050 -0.252 0.000 0.906 41 N CB 0.995 39.439 38.487 -0.071 0.000 1.131 41 N HN 0.460 nan 8.380 nan 0.000 0.509 42 M N 1.623 120.556 119.600 -1.112 0.000 2.327 42 M HA -0.029 4.434 4.480 -0.028 0.000 0.353 42 M C -0.331 175.601 176.300 -0.612 0.000 1.539 42 M CA 0.759 55.352 55.300 -1.179 0.000 1.039 42 M CB 0.088 32.002 32.600 -1.144 0.000 1.967 42 M HN 0.275 nan 8.290 nan 0.000 0.459 43 Q N 4.133 123.524 119.800 -0.681 0.000 2.431 43 Q HA 0.211 4.534 4.340 -0.028 0.000 0.249 43 Q C -0.417 175.349 176.000 -0.389 0.000 1.025 43 Q CA -0.544 54.849 55.803 -0.682 0.000 0.835 43 Q CB 0.792 28.843 28.738 -1.146 0.000 1.207 43 Q HN 0.583 nan 8.270 nan 0.000 0.490 44 N N 1.012 119.563 118.700 -0.248 0.000 2.412 44 N HA -0.053 4.670 4.740 -0.028 0.000 0.258 44 N C 1.028 176.473 175.510 -0.110 0.000 1.236 44 N CA 1.900 54.866 53.050 -0.140 0.000 0.882 44 N CB 0.723 39.131 38.487 -0.132 0.000 1.066 44 N HN 0.876 nan 8.380 nan 0.000 0.465 45 G N 2.559 111.327 108.800 -0.053 0.000 2.257 45 G HA2 -0.270 3.673 3.960 -0.028 0.000 0.267 45 G HA3 -0.270 3.673 3.960 -0.028 0.000 0.267 45 G C -0.113 174.762 174.900 -0.043 0.000 0.984 45 G CA 0.598 45.675 45.100 -0.039 0.000 0.626 45 G HN 0.641 nan 8.290 nan 0.000 0.540 46 K N 0.485 120.839 120.400 -0.076 0.000 2.110 46 K HA 0.582 4.886 4.320 -0.028 0.000 0.263 46 K C 0.204 176.832 176.600 0.047 0.000 0.975 46 K CA -0.821 55.436 56.287 -0.050 0.000 0.895 46 K CB 2.620 35.029 32.500 -0.152 0.000 1.060 46 K HN 0.033 nan 8.250 nan 0.000 0.448 47 V N 2.234 122.162 119.914 0.022 0.000 2.479 47 V HA 0.131 4.234 4.120 -0.028 0.000 0.281 47 V C 0.878 176.879 176.094 -0.155 0.000 1.031 47 V CA 0.035 62.292 62.300 -0.071 0.000 1.038 47 V CB 0.648 32.443 31.823 -0.046 0.000 0.981 47 V HN 0.913 nan 8.190 nan 0.000 0.478 48 G N 3.511 111.868 108.800 -0.737 0.000 2.509 48 G HA2 0.653 4.597 3.960 -0.028 0.000 0.328 48 G HA3 0.653 4.597 3.960 -0.028 0.000 0.328 48 G C -0.632 173.683 174.900 -0.975 0.000 1.194 48 G CA -0.439 43.917 45.100 -1.239 0.000 0.967 48 G HN 0.576 nan 8.290 nan 0.000 0.488 49 T N 0.170 114.405 114.554 -0.532 0.000 2.949 49 T HA 0.604 4.937 4.350 -0.028 0.000 0.300 49 T C -0.142 174.322 174.700 -0.394 0.000 0.988 49 T CA -0.101 61.782 62.100 -0.361 0.000 0.993 49 T CB 1.364 70.036 68.868 -0.327 0.000 0.984 49 T HN 0.887 nan 8.240 nan 0.000 0.442 50 A N 3.329 125.774 122.820 -0.625 0.000 2.305 50 A HA 0.712 5.015 4.320 -0.028 0.000 0.322 50 A C -0.604 176.651 177.584 -0.549 0.000 1.187 50 A CA -0.611 51.029 52.037 -0.661 0.000 0.825 50 A CB 0.499 18.843 19.000 -1.093 0.000 1.164 50 A HN 0.858 nan 8.150 nan 0.000 0.498 51 H N 2.085 121.074 119.070 -0.134 0.000 2.589 51 H HA 0.475 5.014 4.556 -0.028 0.000 0.335 51 H C -1.078 174.244 175.328 -0.010 0.000 1.019 51 H CA -0.179 55.839 56.048 -0.049 0.000 1.213 51 H CB 1.398 31.139 29.762 -0.036 0.000 1.472 51 H HN 0.540 nan 8.280 nan 0.000 0.508 52 I N 5.421 126.067 120.570 0.127 0.000 2.433 52 I HA 0.382 4.535 4.170 -0.028 0.000 0.292 52 I C 0.144 176.330 176.117 0.116 0.000 1.001 52 I CA -0.708 60.674 61.300 0.137 0.000 1.119 52 I CB 1.847 39.931 38.000 0.141 0.000 1.289 52 I HN 0.397 nan 8.210 nan 0.000 0.438 53 I N 3.211 123.810 120.570 0.048 0.000 2.802 53 I HA 0.625 4.778 4.170 -0.028 0.000 0.298 53 I C -1.862 174.137 176.117 -0.197 0.000 1.176 53 I CA -0.981 60.258 61.300 -0.102 0.000 1.025 53 I CB 2.499 40.450 38.000 -0.080 0.000 1.243 53 I HN 0.580 nan 8.210 nan 0.000 0.424 54 Y N 4.183 124.107 120.300 -0.627 0.000 2.521 54 Y HA 0.565 5.098 4.550 -0.028 0.000 0.332 54 Y C -1.870 173.768 175.900 -0.436 0.000 1.121 54 Y CA -0.725 57.025 58.100 -0.583 0.000 1.037 54 Y CB 2.037 39.922 38.460 -0.958 0.000 1.330 54 Y HN 0.933 nan 8.280 nan 0.000 0.452 55 N N 0.172 118.286 118.700 -0.975 0.000 2.329 55 N HA 0.355 5.078 4.740 -0.028 0.000 0.282 55 N C -0.591 174.414 175.510 -0.843 0.000 1.198 55 N CA -0.283 52.356 53.050 -0.685 0.000 0.790 55 N CB 1.840 40.108 38.487 -0.364 0.000 1.579 55 N HN 0.406 nan 8.380 nan 0.000 0.475 56 S N -0.364 115.072 115.700 -0.440 0.000 2.561 56 S HA -0.034 4.419 4.470 -0.028 0.000 0.225 56 S C 1.187 175.670 174.600 -0.195 0.000 0.977 56 S CA 0.452 58.501 58.200 -0.252 0.000 0.926 56 S CB -0.443 62.723 63.200 -0.056 0.000 0.769 56 S HN 0.385 nan 8.310 nan 0.000 0.533 57 V N 2.206 121.998 119.914 -0.203 0.000 2.346 57 V HA -0.063 4.040 4.120 -0.028 0.000 0.244 57 V C 2.214 178.217 176.094 -0.152 0.000 1.037 57 V CA 1.773 63.986 62.300 -0.146 0.000 1.029 57 V CB -0.560 31.189 31.823 -0.124 0.000 0.663 57 V HN 0.417 nan 8.190 nan 0.000 0.454 58 D N -0.369 119.909 120.400 -0.202 0.000 2.213 58 D HA 0.001 4.624 4.640 -0.028 0.000 0.205 58 D C 0.935 177.136 176.300 -0.165 0.000 0.961 58 D CA 0.314 54.213 54.000 -0.168 0.000 0.853 58 D CB -0.106 40.591 40.800 -0.171 0.000 0.967 58 D HN 0.366 nan 8.370 nan 0.000 0.496 59 K N 0.196 120.440 120.400 -0.261 0.000 3.244 59 K HA -0.242 4.061 4.320 -0.028 0.000 0.270 59 K C -0.169 176.451 176.600 0.033 0.000 1.016 59 K CA 0.301 56.515 56.287 -0.122 0.000 0.754 59 K CB -1.109 31.375 32.500 -0.027 0.000 1.326 59 K HN 0.243 nan 8.250 nan 0.000 0.465 60 R N 0.366 120.862 120.500 -0.006 0.000 2.533 60 R HA 0.450 4.773 4.340 -0.028 0.000 0.288 60 R C -1.668 174.776 176.300 0.240 0.000 1.039 60 R CA -1.030 55.131 56.100 0.101 0.000 0.909 60 R CB 1.064 31.357 30.300 -0.011 0.000 1.195 60 R HN 0.060 nan 8.270 nan 0.000 0.438 61 L N 3.009 124.433 121.223 0.334 0.000 2.264 61 L HA 0.580 4.904 4.340 -0.028 0.000 0.289 61 L C -1.119 175.882 176.870 0.217 0.000 1.044 61 L CA 0.428 55.466 54.840 0.329 0.000 0.807 61 L CB 1.685 43.940 42.059 0.326 0.000 1.192 61 L HN 0.817 nan 8.230 nan 0.000 0.425 62 S N 3.457 119.250 115.700 0.155 0.000 2.536 62 S HA 0.969 5.423 4.470 -0.028 0.000 0.298 62 S C -0.811 173.856 174.600 0.113 0.000 1.083 62 S CA -0.410 57.858 58.200 0.114 0.000 0.995 62 S CB 1.843 65.079 63.200 0.061 0.000 1.058 62 S HN 0.916 nan 8.310 nan 0.000 0.488 63 A N 1.582 124.462 122.820 0.100 0.000 2.539 63 A HA 0.869 5.172 4.320 -0.028 0.000 0.296 63 A C -1.364 176.257 177.584 0.062 0.000 1.073 63 A CA -0.750 51.339 52.037 0.086 0.000 0.700 63 A CB 1.275 20.326 19.000 0.084 0.000 1.296 63 A HN 0.734 nan 8.150 nan 0.000 0.405 64 V N 0.209 120.158 119.914 0.058 0.000 2.709 64 V HA 0.717 4.821 4.120 -0.028 0.000 0.308 64 V C -0.628 175.465 176.094 -0.001 0.000 1.062 64 V CA -0.775 61.558 62.300 0.056 0.000 0.901 64 V CB 1.480 33.367 31.823 0.107 0.000 1.003 64 V HN 0.745 nan 8.190 nan 0.000 0.425 65 V N 2.818 122.718 119.914 -0.023 0.000 2.487 65 V HA 0.789 4.892 4.120 -0.028 0.000 0.298 65 V C 0.039 176.119 176.094 -0.024 0.000 1.028 65 V CA -0.262 61.991 62.300 -0.079 0.000 0.860 65 V CB 1.749 33.498 31.823 -0.124 0.000 0.991 65 V HN 1.101 nan 8.190 nan 0.000 0.427 66 S N 3.545 119.184 115.700 -0.102 0.000 2.568 66 S HA 0.860 5.313 4.470 -0.028 0.000 0.293 66 S C -1.409 173.081 174.600 -0.184 0.000 1.089 66 S CA -0.821 57.354 58.200 -0.043 0.000 0.945 66 S CB 1.777 64.994 63.200 0.028 0.000 1.077 66 S HN 0.430 nan 8.310 nan 0.000 0.485 67 Y N 0.398 120.726 120.300 0.047 0.000 2.509 67 Y HA 0.547 5.080 4.550 -0.027 0.000 0.341 67 Y C -2.589 173.308 175.900 -0.006 0.000 1.038 67 Y CA -2.289 55.808 58.100 -0.004 0.000 1.089 67 Y CB 1.181 39.642 38.460 0.001 0.000 1.241 67 Y HN 0.464 nan 8.280 nan 0.000 0.468 68 P HA 0.047 nan 4.420 nan 0.000 0.262 68 P C 0.187 177.530 177.300 0.072 0.000 1.199 68 P CA 0.787 63.939 63.100 0.086 0.000 0.763 68 P CB 0.305 32.040 31.700 0.059 0.000 0.790 69 N N 2.948 121.682 118.700 0.056 0.000 2.963 69 N HA -0.149 4.574 4.740 -0.028 0.000 0.183 69 N C -0.019 175.520 175.510 0.048 0.000 0.994 69 N CA 0.915 53.988 53.050 0.038 0.000 1.070 69 N CB -1.235 37.261 38.487 0.015 0.000 0.991 69 N HN 0.521 nan 8.380 nan 0.000 0.543 70 A N 0.222 123.086 122.820 0.073 0.000 3.095 70 A HA -0.188 4.115 4.320 -0.028 0.000 0.248 70 A C -0.520 177.120 177.584 0.093 0.000 1.369 70 A CA 1.258 53.341 52.037 0.077 0.000 0.843 70 A CB -2.127 16.903 19.000 0.051 0.000 1.064 70 A HN 0.562 nan 8.150 nan 0.000 0.636 71 D N 0.398 120.877 120.400 0.132 0.000 2.274 71 D HA 0.603 5.226 4.640 -0.028 0.000 0.239 71 D C -0.039 176.382 176.300 0.203 0.000 1.104 71 D CA -0.024 54.066 54.000 0.150 0.000 0.840 71 D CB 1.315 42.202 40.800 0.144 0.000 1.100 71 D HN 0.171 nan 8.370 nan 0.000 0.477 72 S N 0.407 116.199 115.700 0.154 0.000 2.578 72 S HA 0.867 5.321 4.470 -0.028 0.000 0.301 72 S C -0.644 174.047 174.600 0.152 0.000 1.091 72 S CA -0.755 57.527 58.200 0.136 0.000 1.032 72 S CB 1.747 65.004 63.200 0.095 0.000 1.064 72 S HN 0.780 nan 8.310 nan 0.000 0.508 73 A N 1.156 124.064 122.820 0.146 0.000 2.515 73 A HA 0.864 5.167 4.320 -0.028 0.000 0.298 73 A C -0.633 177.006 177.584 0.092 0.000 1.059 73 A CA -0.673 51.450 52.037 0.143 0.000 0.698 73 A CB 2.023 21.150 19.000 0.212 0.000 1.289 73 A HN 0.619 nan 8.150 nan 0.000 0.404 74 T N -0.017 114.587 114.554 0.084 0.000 2.923 74 T HA 0.630 4.963 4.350 -0.028 0.000 0.311 74 T C -1.865 172.880 174.700 0.075 0.000 1.183 74 T CA -0.218 61.924 62.100 0.069 0.000 1.020 74 T CB 1.394 70.300 68.868 0.063 0.000 1.165 74 T HN 1.893 nan 8.240 nan 0.000 0.482 75 V N 2.896 122.857 119.914 0.078 0.000 3.012 75 V HA 0.909 5.012 4.120 -0.028 0.000 0.307 75 V C -1.335 174.826 176.094 0.112 0.000 1.166 75 V CA -0.260 62.096 62.300 0.093 0.000 0.974 75 V CB 2.561 34.439 31.823 0.092 0.000 1.040 75 V HN 1.037 nan 8.190 nan 0.000 0.428 76 S N 4.151 119.932 115.700 0.135 0.000 2.546 76 S HA 0.773 5.227 4.470 -0.028 0.000 0.274 76 S C -2.005 172.743 174.600 0.246 0.000 1.121 76 S CA -0.438 57.858 58.200 0.159 0.000 0.887 76 S CB 1.831 65.095 63.200 0.106 0.000 1.094 76 S HN 0.871 nan 8.310 nan 0.000 0.474 77 Y N 1.381 121.732 120.300 0.085 0.000 2.433 77 Y HA 0.357 4.890 4.550 -0.028 0.000 0.337 77 Y C -1.613 174.345 175.900 0.096 0.000 1.026 77 Y CA -1.109 57.041 58.100 0.082 0.000 1.037 77 Y CB 1.315 39.828 38.460 0.089 0.000 1.245 77 Y HN 0.589 nan 8.280 nan 0.000 0.443 78 D N 5.157 125.296 120.400 -0.436 0.000 2.339 78 D HA 0.391 5.014 4.640 -0.028 0.000 0.241 78 D C -1.038 174.989 176.300 -0.456 0.000 1.183 78 D CA 0.367 54.180 54.000 -0.311 0.000 0.859 78 D CB 1.832 42.492 40.800 -0.232 0.000 1.067 78 D HN 0.331 nan 8.370 nan 0.000 0.484 79 V N 2.364 122.207 119.914 -0.117 0.000 2.891 79 V HA 0.142 4.246 4.120 -0.028 0.000 0.304 79 V C -1.550 174.628 176.094 0.139 0.000 1.171 79 V CA -0.864 61.431 62.300 -0.007 0.000 0.943 79 V CB 2.656 34.559 31.823 0.132 0.000 1.037 79 V HN 0.312 nan 8.190 nan 0.000 0.427 80 D N 5.236 125.686 120.400 0.084 0.000 2.441 80 D HA 0.268 4.891 4.640 -0.028 0.000 0.221 80 D C 1.145 177.487 176.300 0.069 0.000 1.156 80 D CA -0.028 54.032 54.000 0.100 0.000 0.896 80 D CB 1.039 41.844 40.800 0.008 0.000 1.028 80 D HN 0.604 nan 8.370 nan 0.000 0.509 81 L N 2.419 123.693 121.223 0.086 0.000 2.450 81 L HA -0.109 4.214 4.340 -0.028 0.000 0.224 81 L C 1.314 178.190 176.870 0.010 0.000 1.149 81 L CA 0.505 55.351 54.840 0.009 0.000 0.816 81 L CB -0.006 41.951 42.059 -0.169 0.000 0.932 81 L HN 0.290 nan 8.230 nan 0.000 0.449 82 D N 0.061 120.347 120.400 -0.190 0.000 2.178 82 D HA -0.128 4.496 4.640 -0.028 0.000 0.202 82 D C 1.488 177.544 176.300 -0.407 0.000 0.974 82 D CA 0.948 54.497 54.000 -0.752 0.000 0.841 82 D CB -0.147 40.048 40.800 -1.008 0.000 0.953 82 D HN 0.300 nan 8.370 nan 0.000 0.478 83 N N -0.221 118.377 118.700 -0.170 0.000 2.398 83 N HA -0.000 4.723 4.740 -0.028 0.000 0.188 83 N C 1.301 176.837 175.510 0.043 0.000 1.122 83 N CA 0.100 53.114 53.050 -0.061 0.000 0.866 83 N CB 0.954 39.416 38.487 -0.042 0.000 0.970 83 N HN 0.097 nan 8.380 nan 0.000 0.462 84 V N -0.605 119.363 119.914 0.090 0.000 3.137 84 V HA 0.262 4.365 4.120 -0.028 0.000 0.236 84 V C 0.726 176.927 176.094 0.177 0.000 1.260 84 V CA 0.233 62.606 62.300 0.122 0.000 1.244 84 V CB 0.635 32.526 31.823 0.113 0.000 1.016 84 V HN 0.018 nan 8.190 nan 0.000 0.477 85 L N 2.452 123.825 121.223 0.251 0.000 2.360 85 L HA 0.444 4.767 4.340 -0.028 0.000 0.271 85 L C -2.154 174.969 176.870 0.422 0.000 1.057 85 L CA -1.814 53.197 54.840 0.286 0.000 0.803 85 L CB 1.542 43.758 42.059 0.262 0.000 1.207 85 L HN 0.104 nan 8.230 nan 0.000 0.445 86 P HA -0.043 nan 4.420 nan 0.000 0.271 86 P C -0.008 177.222 177.300 -0.116 0.000 1.244 86 P CA -0.113 63.074 63.100 0.145 0.000 0.793 86 P CB 0.812 32.565 31.700 0.088 0.000 0.984 87 E N -0.016 119.902 120.200 -0.470 0.000 2.152 87 E HA -0.100 4.234 4.350 -0.028 0.000 0.192 87 E C -0.311 175.943 176.600 -0.576 0.000 0.983 87 E CA 0.742 56.471 56.400 -1.119 0.000 0.818 87 E CB 0.078 29.178 29.700 -1.000 0.000 0.758 87 E HN 0.409 nan 8.360 nan 0.000 0.467 88 W N 0.623 121.771 121.300 -0.253 0.000 2.532 88 W HA 0.382 5.024 4.660 -0.029 0.000 0.321 88 W C -0.631 175.830 176.519 -0.096 0.000 1.037 88 W CA -0.809 56.449 57.345 -0.145 0.000 1.220 88 W CB 1.601 30.952 29.460 -0.181 0.000 1.361 88 W HN -0.211 nan 8.180 nan 0.000 0.468 89 V N 0.462 120.462 119.914 0.144 0.000 3.160 89 V HA 0.695 4.799 4.120 -0.028 0.000 0.310 89 V C -0.667 175.451 176.094 0.040 0.000 1.181 89 V CA -1.814 60.522 62.300 0.060 0.000 1.047 89 V CB 2.100 33.926 31.823 0.004 0.000 1.068 89 V HN 0.553 nan 8.190 nan 0.000 0.441 90 R N 0.135 120.615 120.500 -0.033 0.000 2.778 90 R HA 0.866 5.190 4.340 -0.028 0.000 0.277 90 R C -0.963 175.197 176.300 -0.232 0.000 0.977 90 R CA -0.581 55.470 56.100 -0.083 0.000 0.950 90 R CB 2.224 32.475 30.300 -0.081 0.000 1.165 90 R HN 0.962 nan 8.270 nan 0.000 0.474 91 V N -1.019 118.723 119.914 -0.287 0.000 2.919 91 V HA 1.019 5.122 4.120 -0.028 0.000 0.316 91 V C 0.041 175.845 176.094 -0.483 0.000 1.077 91 V CA -0.487 61.490 62.300 -0.538 0.000 0.977 91 V CB 1.709 33.177 31.823 -0.592 0.000 1.039 91 V HN 0.912 nan 8.190 nan 0.000 0.441 92 G N 1.282 109.484 108.800 -0.997 0.000 2.550 92 G HA2 0.602 4.545 3.960 -0.028 0.000 0.293 92 G HA3 0.602 4.545 3.960 -0.028 0.000 0.293 92 G C -1.974 172.339 174.900 -0.979 0.000 1.402 92 G CA -1.017 43.613 45.100 -0.783 0.000 0.784 92 G HN 0.857 nan 8.290 nan 0.000 0.482 93 L N 0.519 121.346 121.223 -0.659 0.000 2.346 93 L HA 0.782 5.105 4.340 -0.028 0.000 0.274 93 L C 0.098 176.903 176.870 -0.108 0.000 1.007 93 L CA -0.850 53.676 54.840 -0.523 0.000 0.818 93 L CB 2.107 43.659 42.059 -0.845 0.000 1.284 93 L HN 0.538 nan 8.230 nan 0.000 0.424 94 S N 1.306 116.965 115.700 -0.069 0.000 2.570 94 S HA 0.945 5.398 4.470 -0.028 0.000 0.286 94 S C -1.250 173.279 174.600 -0.119 0.000 1.099 94 S CA -0.311 57.836 58.200 -0.087 0.000 0.913 94 S CB 1.990 65.078 63.200 -0.187 0.000 1.085 94 S HN 0.764 nan 8.310 nan 0.000 0.480 95 A N 1.818 124.580 122.820 -0.095 0.000 2.589 95 A HA 0.799 5.102 4.320 -0.028 0.000 0.296 95 A C -0.901 176.677 177.584 -0.010 0.000 1.062 95 A CA -0.545 51.466 52.037 -0.043 0.000 0.686 95 A CB 1.439 20.422 19.000 -0.027 0.000 1.282 95 A HN 1.374 nan 8.150 nan 0.000 0.404 96 S N 0.100 115.835 115.700 0.057 0.000 2.541 96 S HA 0.829 5.282 4.470 -0.028 0.000 0.280 96 S C -0.370 174.354 174.600 0.206 0.000 1.112 96 S CA 0.027 58.286 58.200 0.099 0.000 0.925 96 S CB 1.487 64.724 63.200 0.061 0.000 1.067 96 S HN 1.851 nan 8.310 nan 0.000 0.479 97 T N 0.432 115.096 114.554 0.182 0.000 2.824 97 T HA 0.755 5.089 4.350 -0.028 0.000 0.280 97 T C 0.899 175.773 174.700 0.290 0.000 0.995 97 T CA -0.309 61.913 62.100 0.203 0.000 1.009 97 T CB 1.024 69.977 68.868 0.141 0.000 0.955 97 T HN 0.976 nan 8.240 nan 0.000 0.452 98 G N 1.356 110.378 108.800 0.369 0.000 2.481 98 G HA2 0.367 4.311 3.960 -0.028 0.000 0.251 98 G HA3 0.367 4.311 3.960 -0.028 0.000 0.251 98 G C -0.111 174.972 174.900 0.305 0.000 1.492 98 G CA -0.987 44.362 45.100 0.415 0.000 1.060 98 G HN 0.818 nan 8.290 nan 0.000 0.553 99 L N 1.010 122.342 121.223 0.182 0.000 2.423 99 L HA 0.368 4.692 4.340 -0.028 0.000 0.249 99 L C -1.125 175.602 176.870 -0.239 0.000 1.276 99 L CA -0.154 54.665 54.840 -0.035 0.000 1.199 99 L CB -0.896 41.089 42.059 -0.123 0.000 1.407 99 L HN 0.328 nan 8.230 nan 0.000 0.410 100 Y N 0.249 120.559 120.300 0.017 0.000 2.615 100 Y HA 0.306 4.839 4.550 -0.028 0.000 0.341 100 Y C -0.063 175.833 175.900 -0.006 0.000 1.089 100 Y CA -1.097 57.000 58.100 -0.006 0.000 1.049 100 Y CB 1.562 40.007 38.460 -0.024 0.000 1.296 100 Y HN 0.048 nan 8.280 nan 0.000 0.470 101 K N 2.939 123.431 120.400 0.154 0.000 2.285 101 K HA 0.305 4.608 4.320 -0.028 0.000 0.286 101 K C -1.046 175.608 176.600 0.090 0.000 1.072 101 K CA -0.014 56.326 56.287 0.087 0.000 0.913 101 K CB 0.342 32.871 32.500 0.048 0.000 1.067 101 K HN 0.897 nan 8.250 nan 0.000 0.479 102 E N 1.554 121.798 120.200 0.074 0.000 2.401 102 E HA 0.202 4.536 4.350 -0.028 0.000 0.280 102 E C -1.316 175.313 176.600 0.048 0.000 1.039 102 E CA -1.026 55.404 56.400 0.051 0.000 0.814 102 E CB 1.169 30.893 29.700 0.040 0.000 1.275 102 E HN 0.512 nan 8.360 nan 0.000 0.448 103 T N -0.907 113.676 114.554 0.047 0.000 2.918 103 T HA 0.549 4.882 4.350 -0.028 0.000 0.286 103 T C -0.482 174.260 174.700 0.070 0.000 1.026 103 T CA -0.924 61.206 62.100 0.049 0.000 1.031 103 T CB 0.840 69.734 68.868 0.044 0.000 1.046 103 T HN 0.513 nan 8.240 nan 0.000 0.479 104 N N 0.980 119.716 118.700 0.062 0.000 2.841 104 N HA 0.326 5.049 4.740 -0.028 0.000 0.257 104 N C -1.067 174.477 175.510 0.057 0.000 1.396 104 N CA -0.504 52.596 53.050 0.083 0.000 0.823 104 N CB 1.153 39.669 38.487 0.049 0.000 1.162 104 N HN 0.601 nan 8.380 nan 0.000 0.503 105 T N 1.434 116.039 114.554 0.084 0.000 2.889 105 T HA 0.340 4.673 4.350 -0.028 0.000 0.291 105 T C 0.148 174.901 174.700 0.088 0.000 0.995 105 T CA -0.136 61.992 62.100 0.047 0.000 1.092 105 T CB 1.019 69.920 68.868 0.055 0.000 0.954 105 T HN 0.117 nan 8.240 nan 0.000 0.506 106 I N 4.599 125.167 120.570 -0.003 0.000 2.355 106 I HA 0.184 4.338 4.170 -0.028 0.000 0.288 106 I C 0.344 176.522 176.117 0.101 0.000 0.999 106 I CA -0.613 60.721 61.300 0.056 0.000 1.163 106 I CB 1.449 39.372 38.000 -0.129 0.000 1.316 106 I HN 0.484 nan 8.210 nan 0.000 0.454 107 L N 4.210 125.577 121.223 0.240 0.000 2.249 107 L HA 0.116 4.440 4.340 -0.028 0.000 0.207 107 L C 1.006 178.176 176.870 0.499 0.000 1.090 107 L CA 0.947 55.969 54.840 0.302 0.000 0.802 107 L CB -0.827 41.353 42.059 0.202 0.000 0.947 107 L HN 0.737 nan 8.230 nan 0.000 0.453 108 S N -2.843 113.165 115.700 0.512 0.000 2.550 108 S HA 0.543 4.996 4.470 -0.028 0.000 0.270 108 S C -1.856 173.164 174.600 0.700 0.000 1.145 108 S CA -0.735 57.810 58.200 0.575 0.000 0.852 108 S CB 2.385 65.798 63.200 0.355 0.000 1.119 108 S HN 0.124 nan 8.310 nan 0.000 0.465 109 W N 2.371 123.982 121.300 0.517 0.000 3.439 109 W HA 0.701 5.345 4.660 -0.026 0.000 0.323 109 W C -1.472 175.293 176.519 0.409 0.000 1.174 109 W CA -0.224 57.418 57.345 0.496 0.000 1.224 109 W CB 1.563 31.373 29.460 0.583 0.000 1.348 109 W HN 1.302 nan 8.180 nan 0.000 0.498 110 S N 4.613 120.451 115.700 0.229 0.000 2.564 110 S HA 0.878 5.331 4.470 -0.028 0.000 0.274 110 S C -1.665 172.666 174.600 -0.449 0.000 1.124 110 S CA -0.679 57.342 58.200 -0.298 0.000 0.869 110 S CB 2.615 65.748 63.200 -0.112 0.000 1.105 110 S HN 0.765 nan 8.310 nan 0.000 0.472 111 F N 0.451 119.685 119.950 -1.192 0.000 2.619 111 F HA 0.733 5.244 4.527 -0.027 0.000 0.308 111 F C -1.386 174.034 175.800 -0.634 0.000 1.097 111 F CA -0.007 57.456 58.000 -0.895 0.000 0.953 111 F CB 2.184 40.456 39.000 -1.215 0.000 1.287 111 F HN 0.768 nan 8.300 nan 0.000 0.446 112 T N 3.136 117.117 114.554 -0.954 0.000 2.971 112 T HA 0.490 4.824 4.350 -0.028 0.000 0.304 112 T C -1.543 172.664 174.700 -0.821 0.000 1.038 112 T CA -0.720 61.008 62.100 -0.621 0.000 1.007 112 T CB 1.593 70.316 68.868 -0.242 0.000 1.055 112 T HN 0.581 nan 8.240 nan 0.000 0.451 113 S N 2.313 117.731 115.700 -0.470 0.000 2.532 113 S HA 0.700 5.153 4.470 -0.028 0.000 0.299 113 S C -1.210 173.354 174.600 -0.060 0.000 1.105 113 S CA -0.750 57.330 58.200 -0.201 0.000 1.018 113 S CB 0.673 63.883 63.200 0.016 0.000 1.021 113 S HN 0.569 nan 8.310 nan 0.000 0.483 114 K N 3.254 123.638 120.400 -0.027 0.000 2.443 114 K HA 0.571 4.875 4.320 -0.028 0.000 0.252 114 K C -1.442 175.152 176.600 -0.010 0.000 0.933 114 K CA -0.474 55.798 56.287 -0.024 0.000 0.792 114 K CB 1.814 34.284 32.500 -0.049 0.000 1.185 114 K HN 0.491 nan 8.250 nan 0.000 0.425 115 L N 4.035 125.245 121.223 -0.022 0.000 2.316 115 L HA 0.419 4.743 4.340 -0.028 0.000 0.280 115 L C -0.596 176.261 176.870 -0.023 0.000 1.006 115 L CA -0.968 53.850 54.840 -0.036 0.000 0.836 115 L CB 1.048 43.052 42.059 -0.093 0.000 1.221 115 L HN 0.304 nan 8.230 nan 0.000 0.418 116 K N 2.578 122.968 120.400 -0.017 0.000 2.240 116 K HA 0.432 4.735 4.320 -0.028 0.000 0.271 116 K C -0.183 176.417 176.600 0.000 0.000 1.018 116 K CA -0.382 55.900 56.287 -0.008 0.000 0.874 116 K CB 1.894 34.386 32.500 -0.012 0.000 1.098 116 K HN 0.381 nan 8.250 nan 0.000 0.458 117 S N 1.227 116.934 115.700 0.012 0.000 2.617 117 S HA 0.071 4.524 4.470 -0.028 0.000 0.259 117 S C 1.870 176.481 174.600 0.017 0.000 1.301 117 S CA 0.231 58.441 58.200 0.018 0.000 0.984 117 S CB 0.467 63.684 63.200 0.028 0.000 0.954 117 S HN 0.755 nan 8.310 nan 0.000 0.572 118 N N 0.521 119.231 118.700 0.017 0.000 2.270 118 N HA 0.005 4.728 4.740 -0.028 0.000 0.181 118 N C 0.947 176.465 175.510 0.014 0.000 1.016 118 N CA 1.044 54.102 53.050 0.012 0.000 0.870 118 N CB -0.336 38.158 38.487 0.011 0.000 0.979 118 N HN 0.483 nan 8.380 nan 0.000 0.431 119 S N 0.770 116.482 115.700 0.020 0.000 2.558 119 S HA 0.169 4.622 4.470 -0.028 0.000 0.293 119 S C 0.100 174.716 174.600 0.026 0.000 1.292 119 S CA -0.183 58.029 58.200 0.020 0.000 1.063 119 S CB -0.232 62.985 63.200 0.029 0.000 0.831 119 S HN 0.615 nan 8.310 nan 0.000 0.499 120 T N 5.815 120.370 114.554 0.002 0.000 2.817 120 T HA 0.186 4.519 4.350 -0.028 0.000 0.295 120 T C 0.160 174.885 174.700 0.042 0.000 0.958 120 T CA 0.251 62.336 62.100 -0.026 0.000 1.157 120 T CB -0.336 68.462 68.868 -0.116 0.000 0.898 120 T HN 0.896 nan 8.240 nan 0.000 0.536 121 H N 0.902 119.970 119.070 -0.003 0.000 2.960 121 H HA -0.174 4.385 4.556 0.004 0.000 0.325 121 H C 1.066 176.395 175.328 0.001 0.000 1.301 121 H CA -0.142 55.904 56.048 -0.003 0.000 1.190 121 H CB -1.046 28.715 29.762 -0.001 0.000 1.462 121 H HN 0.776 nan 8.280 nan 0.000 0.442 122 E N -0.169 120.102 120.200 0.118 0.000 2.239 122 E HA -0.220 4.113 4.350 -0.028 0.000 0.240 122 E C 0.839 177.459 176.600 0.034 0.000 1.079 122 E CA 2.172 58.606 56.400 0.058 0.000 0.991 122 E CB -0.335 29.388 29.700 0.038 0.000 0.863 122 E HN 0.491 nan 8.360 nan 0.000 0.491 123 T N 2.052 116.614 114.554 0.013 0.000 2.829 123 T HA 0.154 4.487 4.350 -0.028 0.000 0.293 123 T C -0.002 174.705 174.700 0.010 0.000 0.970 123 T CA -0.208 61.891 62.100 -0.001 0.000 1.168 123 T CB 0.121 68.973 68.868 -0.026 0.000 0.911 123 T HN 0.070 nan 8.240 nan 0.000 0.535 124 N N 1.792 120.501 118.700 0.015 0.000 2.421 124 N HA 0.661 5.385 4.740 -0.028 0.000 0.285 124 N C -0.698 174.827 175.510 0.025 0.000 1.027 124 N CA -0.362 52.708 53.050 0.033 0.000 0.918 124 N CB 1.435 39.949 38.487 0.046 0.000 1.152 124 N HN 0.835 nan 8.380 nan 0.000 0.485 125 A N 1.446 124.288 122.820 0.038 0.000 2.539 125 A HA 0.760 5.063 4.320 -0.028 0.000 0.296 125 A C -1.776 175.852 177.584 0.074 0.000 1.073 125 A CA -0.516 51.539 52.037 0.031 0.000 0.700 125 A CB 1.199 20.196 19.000 -0.004 0.000 1.296 125 A HN 0.530 nan 8.150 nan 0.000 0.405 126 L N 1.142 122.416 121.223 0.085 0.000 2.408 126 L HA 0.838 5.161 4.340 -0.028 0.000 0.268 126 L C -1.073 175.868 176.870 0.118 0.000 0.986 126 L CA -0.099 54.830 54.840 0.150 0.000 0.820 126 L CB 2.051 44.263 42.059 0.256 0.000 1.303 126 L HN 0.962 nan 8.230 nan 0.000 0.411 127 H N 3.772 122.833 119.070 -0.015 0.000 2.954 127 H HA 0.700 5.240 4.556 -0.027 0.000 0.361 127 H C -1.776 173.481 175.328 -0.119 0.000 1.122 127 H CA -0.628 55.328 56.048 -0.153 0.000 1.217 127 H CB 1.332 30.996 29.762 -0.164 0.000 1.776 127 H HN 0.495 nan 8.280 nan 0.000 0.533 128 F N 2.673 122.105 119.950 -0.863 0.000 2.603 128 F HA 0.654 5.164 4.527 -0.029 0.000 0.317 128 F C -1.368 173.793 175.800 -1.065 0.000 1.066 128 F CA -1.367 56.040 58.000 -0.988 0.000 0.941 128 F CB 1.894 40.219 39.000 -1.125 0.000 1.291 128 F HN 0.540 nan 8.300 nan 0.000 0.472 129 M N 2.987 122.223 119.600 -0.608 0.000 2.224 129 M HA 0.545 5.008 4.480 -0.028 0.000 0.281 129 M C -2.454 173.629 176.300 -0.361 0.000 1.025 129 M CA -0.335 54.733 55.300 -0.386 0.000 0.954 129 M CB 1.514 33.980 32.600 -0.223 0.000 1.639 129 M HN 0.671 nan 8.290 nan 0.000 0.461 130 F N 4.136 124.070 119.950 -0.026 0.000 2.375 130 F HA 0.435 4.946 4.527 -0.027 0.000 0.361 130 F C 0.819 176.513 175.800 -0.176 0.000 1.117 130 F CA -0.490 57.385 58.000 -0.208 0.000 1.037 130 F CB 0.957 39.715 39.000 -0.404 0.000 1.192 130 F HN 0.599 nan 8.300 nan 0.000 0.452 131 N N 1.798 120.502 118.700 0.007 0.000 2.205 131 N HA 0.032 4.755 4.740 -0.028 0.000 0.201 131 N C -0.431 175.110 175.510 0.052 0.000 1.128 131 N CA 0.336 53.430 53.050 0.073 0.000 0.867 131 N CB 0.749 39.281 38.487 0.075 0.000 0.996 131 N HN 0.562 nan 8.380 nan 0.000 0.503 132 Q N 0.218 119.955 119.800 -0.105 0.000 2.364 132 Q HA 0.214 4.537 4.340 -0.028 0.000 0.251 132 Q C -1.801 174.124 176.000 -0.125 0.000 0.927 132 Q CA -0.312 55.503 55.803 0.021 0.000 0.924 132 Q CB 1.044 29.807 28.738 0.043 0.000 1.419 132 Q HN -0.090 nan 8.270 nan 0.000 0.427 133 F N 0.561 120.594 119.950 0.139 0.000 2.422 133 F HA 0.486 4.997 4.527 -0.027 0.000 0.333 133 F C 0.895 176.743 175.800 0.079 0.000 1.095 133 F CA -0.425 57.636 58.000 0.101 0.000 1.038 133 F CB 1.930 40.948 39.000 0.030 0.000 1.156 133 F HN 0.256 nan 8.300 nan 0.000 0.483 134 S N 1.099 116.931 115.700 0.220 0.000 2.654 134 S HA 0.257 4.710 4.470 -0.028 0.000 0.283 134 S C 1.145 175.819 174.600 0.124 0.000 1.180 134 S CA -0.643 57.641 58.200 0.140 0.000 1.021 134 S CB 1.326 64.589 63.200 0.106 0.000 1.018 134 S HN 0.697 nan 8.310 nan 0.000 0.532 135 K N 1.763 122.214 120.400 0.085 0.000 2.057 135 K HA 0.016 4.320 4.320 -0.028 0.000 0.206 135 K C -0.061 176.568 176.600 0.048 0.000 1.050 135 K CA 1.620 57.943 56.287 0.060 0.000 0.935 135 K CB -0.080 32.448 32.500 0.045 0.000 0.715 135 K HN 0.453 nan 8.250 nan 0.000 0.439 136 D N 0.926 121.352 120.400 0.045 0.000 2.473 136 D HA 0.132 4.755 4.640 -0.028 0.000 0.226 136 D C -1.312 175.013 176.300 0.041 0.000 1.089 136 D CA -0.219 53.799 54.000 0.030 0.000 0.883 136 D CB 1.122 41.930 40.800 0.013 0.000 1.029 136 D HN 0.072 nan 8.370 nan 0.000 0.517 137 Q N 2.923 122.754 119.800 0.051 0.000 2.730 137 Q HA 0.195 4.518 4.340 -0.028 0.000 0.244 137 Q C 0.713 176.729 176.000 0.028 0.000 1.176 137 Q CA -0.216 55.634 55.803 0.078 0.000 1.024 137 Q CB 0.460 29.270 28.738 0.121 0.000 1.215 137 Q HN 0.260 nan 8.270 nan 0.000 0.542 138 K N 0.417 120.801 120.400 -0.026 0.000 2.280 138 K HA -0.135 4.169 4.320 -0.028 0.000 0.202 138 K C 0.432 176.878 176.600 -0.256 0.000 1.047 138 K CA 1.396 57.601 56.287 -0.137 0.000 0.942 138 K CB 0.323 32.719 32.500 -0.173 0.000 0.739 138 K HN 0.556 nan 8.250 nan 0.000 0.457 139 D N 0.187 120.504 120.400 -0.137 0.000 2.324 139 D HA -0.024 4.599 4.640 -0.028 0.000 0.235 139 D C 0.163 176.425 176.300 -0.064 0.000 1.095 139 D CA 0.321 54.211 54.000 -0.183 0.000 0.871 139 D CB -0.091 40.718 40.800 0.014 0.000 0.906 139 D HN 0.081 nan 8.370 nan 0.000 0.522 140 L N 0.246 121.486 121.223 0.028 0.000 2.362 140 L HA 0.469 4.792 4.340 -0.028 0.000 0.271 140 L C -0.274 176.647 176.870 0.085 0.000 1.002 140 L CA -1.097 53.791 54.840 0.080 0.000 0.818 140 L CB 2.580 44.684 42.059 0.075 0.000 1.298 140 L HN -0.202 nan 8.230 nan 0.000 0.420 141 I N 3.871 124.495 120.570 0.091 0.000 2.312 141 I HA 0.308 4.462 4.170 -0.028 0.000 0.290 141 I C -0.552 175.588 176.117 0.037 0.000 1.008 141 I CA -0.290 61.052 61.300 0.071 0.000 1.226 141 I CB 1.144 39.163 38.000 0.031 0.000 1.371 141 I HN 0.316 nan 8.210 nan 0.000 0.468 142 L N 7.264 128.499 121.223 0.020 0.000 2.295 142 L HA 0.482 4.806 4.340 -0.028 0.000 0.285 142 L C -0.288 176.576 176.870 -0.010 0.000 1.035 142 L CA -0.422 54.416 54.840 -0.003 0.000 0.806 142 L CB 1.248 43.300 42.059 -0.011 0.000 1.214 142 L HN 0.549 nan 8.230 nan 0.000 0.426 143 Q N 1.537 121.324 119.800 -0.021 0.000 2.375 143 Q HA 0.616 4.940 4.340 -0.028 0.000 0.271 143 Q C 0.370 176.345 176.000 -0.042 0.000 1.074 143 Q CA -0.153 55.632 55.803 -0.031 0.000 0.808 143 Q CB 2.598 31.314 28.738 -0.036 0.000 1.327 143 Q HN 0.824 nan 8.270 nan 0.000 0.441 144 G N 2.315 111.090 108.800 -0.041 0.000 2.531 144 G HA2 -0.297 3.646 3.960 -0.028 0.000 0.274 144 G HA3 -0.297 3.646 3.960 -0.028 0.000 0.274 144 G C -0.102 174.777 174.900 -0.035 0.000 1.159 144 G CA 0.272 45.347 45.100 -0.042 0.000 0.969 144 G HN 0.721 nan 8.290 nan 0.000 0.554 145 D N 2.203 122.582 120.400 -0.035 0.000 2.325 145 D HA 0.473 5.096 4.640 -0.028 0.000 0.225 145 D C 1.313 177.592 176.300 -0.035 0.000 1.096 145 D CA 0.892 54.875 54.000 -0.028 0.000 0.844 145 D CB -0.063 40.725 40.800 -0.020 0.000 0.925 145 D HN 0.830 nan 8.370 nan 0.000 0.513 146 A N 0.824 123.617 122.820 -0.045 0.000 2.407 146 A HA 0.523 4.826 4.320 -0.028 0.000 0.248 146 A C 0.769 178.321 177.584 -0.053 0.000 1.082 146 A CA -0.043 51.958 52.037 -0.061 0.000 0.785 146 A CB 0.372 19.327 19.000 -0.074 0.000 1.020 146 A HN 0.167 nan 8.150 nan 0.000 0.489 147 T N -1.422 113.094 114.554 -0.063 0.000 2.843 147 T HA 0.776 5.109 4.350 -0.028 0.000 0.302 147 T C -0.370 174.295 174.700 -0.058 0.000 1.232 147 T CA -0.076 61.997 62.100 -0.044 0.000 1.009 147 T CB 1.409 70.261 68.868 -0.026 0.000 1.254 147 T HN 1.262 nan 8.240 nan 0.000 0.504 148 T N -2.349 112.192 114.554 -0.021 0.000 2.930 148 T HA 0.795 5.128 4.350 -0.028 0.000 0.290 148 T C 1.077 175.804 174.700 0.046 0.000 1.052 148 T CA -0.068 62.032 62.100 0.001 0.000 1.017 148 T CB 1.223 70.135 68.868 0.072 0.000 1.137 148 T HN 2.111 nan 8.240 nan 0.000 0.511 149 G N 0.615 109.470 108.800 0.093 0.000 2.349 149 G HA2 -0.230 3.713 3.960 -0.028 0.000 0.213 149 G HA3 -0.230 3.713 3.960 -0.028 0.000 0.213 149 G C 0.411 175.356 174.900 0.075 0.000 1.044 149 G CA -0.111 45.046 45.100 0.095 0.000 0.633 149 G HN 1.105 nan 8.290 nan 0.000 0.506 150 T N 2.528 117.110 114.554 0.046 0.000 2.708 150 T HA 0.358 4.692 4.350 -0.028 0.000 0.257 150 T C 0.715 175.448 174.700 0.055 0.000 1.002 150 T CA 1.405 63.528 62.100 0.038 0.000 1.269 150 T CB -0.122 68.756 68.868 0.018 0.000 0.966 150 T HN 0.547 nan 8.240 nan 0.000 0.534 151 D N 2.088 122.526 120.400 0.063 0.000 3.090 151 D HA -0.185 4.438 4.640 -0.028 0.000 0.215 151 D C 1.052 177.416 176.300 0.108 0.000 1.140 151 D CA 1.196 55.241 54.000 0.074 0.000 0.937 151 D CB -1.112 39.728 40.800 0.067 0.000 1.108 151 D HN 1.104 nan 8.370 nan 0.000 0.420 152 G N -0.216 108.662 108.800 0.129 0.000 2.176 152 G HA2 -0.307 3.636 3.960 -0.028 0.000 0.252 152 G HA3 -0.307 3.636 3.960 -0.028 0.000 0.252 152 G C 0.101 175.181 174.900 0.300 0.000 1.024 152 G CA 0.668 45.884 45.100 0.194 0.000 0.755 152 G HN 0.436 nan 8.290 nan 0.000 0.507 153 N N -1.163 117.660 118.700 0.205 0.000 2.577 153 N HA 0.745 5.468 4.740 -0.028 0.000 0.285 153 N C -0.717 174.705 175.510 -0.146 0.000 1.309 153 N CA -0.791 52.333 53.050 0.123 0.000 0.798 153 N CB 1.645 40.162 38.487 0.051 0.000 1.463 153 N HN 0.344 nan 8.380 nan 0.000 0.518 154 L N 0.730 121.641 121.223 -0.521 0.000 2.296 154 L HA 0.464 4.788 4.340 -0.028 0.000 0.286 154 L C -0.713 175.982 176.870 -0.292 0.000 1.023 154 L CA -0.180 54.311 54.840 -0.582 0.000 0.812 154 L CB 0.881 42.276 42.059 -1.105 0.000 1.223 154 L HN 0.295 nan 8.230 nan 0.000 0.421 155 E N 5.970 126.061 120.200 -0.182 0.000 2.114 155 E HA 0.231 4.565 4.350 -0.028 0.000 0.266 155 E C 0.567 177.106 176.600 -0.103 0.000 0.896 155 E CA -0.210 56.129 56.400 -0.102 0.000 0.750 155 E CB 1.785 31.452 29.700 -0.056 0.000 1.121 155 E HN 0.777 nan 8.360 nan 0.000 0.413 156 L N 1.189 122.354 121.223 -0.096 0.000 2.095 156 L HA -0.053 4.270 4.340 -0.028 0.000 0.204 156 L C 1.394 178.231 176.870 -0.056 0.000 1.080 156 L CA 1.100 55.884 54.840 -0.093 0.000 0.759 156 L CB -0.151 41.845 42.059 -0.104 0.000 0.914 156 L HN 0.412 nan 8.230 nan 0.000 0.439 157 T N -1.434 113.103 114.554 -0.029 0.000 2.948 157 T HA 0.472 4.806 4.350 -0.028 0.000 0.285 157 T C -0.083 174.613 174.700 -0.006 0.000 1.019 157 T CA -0.985 61.109 62.100 -0.010 0.000 1.013 157 T CB 1.653 70.529 68.868 0.015 0.000 1.117 157 T HN 0.174 nan 8.240 nan 0.000 0.533 158 R N 0.220 120.720 120.500 0.000 0.000 2.390 158 R HA 0.673 4.996 4.340 -0.028 0.000 0.291 158 R C -0.422 175.884 176.300 0.010 0.000 1.070 158 R CA -0.912 55.188 56.100 0.001 0.000 1.014 158 R CB 0.679 30.979 30.300 0.000 0.000 1.007 158 R HN 0.459 nan 8.270 nan 0.000 0.466 159 V N 3.212 123.130 119.914 0.007 0.000 2.567 159 V HA 0.281 4.384 4.120 -0.028 0.000 0.289 159 V C -0.177 175.924 176.094 0.011 0.000 1.049 159 V CA -0.274 62.033 62.300 0.012 0.000 0.969 159 V CB 1.711 33.540 31.823 0.010 0.000 0.995 159 V HN 1.066 nan 8.190 nan 0.000 0.471 168 S N -0.645 115.094 115.700 0.064 0.000 3.080 168 S HA 0.127 4.580 4.470 -0.028 0.000 0.790 168 S C -0.247 174.377 174.600 0.040 0.000 0.736 168 S CA 0.973 59.210 58.200 0.061 0.000 1.493 168 S CB -1.004 62.220 63.200 0.040 0.000 1.047 168 S HN 2.268 nan 8.310 nan 0.000 0.709 169 S N 3.786 119.513 115.700 0.045 0.000 2.562 169 S HA 0.725 5.178 4.470 -0.028 0.000 0.274 169 S C -0.944 173.666 174.600 0.016 0.000 1.160 169 S CA -0.251 57.962 58.200 0.023 0.000 0.933 169 S CB 1.746 64.962 63.200 0.026 0.000 1.100 169 S HN 1.009 nan 8.310 nan 0.000 0.468 170 V N 3.147 123.054 119.914 -0.012 0.000 2.769 170 V HA 0.971 5.075 4.120 -0.028 0.000 0.312 170 V C 0.627 176.692 176.094 -0.049 0.000 1.061 170 V CA 0.014 62.293 62.300 -0.036 0.000 0.931 170 V CB 1.899 33.688 31.823 -0.057 0.000 1.010 170 V HN 1.113 nan 8.190 nan 0.000 0.433 171 G N 3.449 112.210 108.800 -0.064 0.000 2.704 171 G HA2 0.795 4.739 3.960 -0.028 0.000 0.293 171 G HA3 0.795 4.739 3.960 -0.028 0.000 0.293 171 G C -1.638 173.210 174.900 -0.086 0.000 1.421 171 G CA -0.833 44.226 45.100 -0.069 0.000 0.870 171 G HN 0.587 nan 8.290 nan 0.000 0.492 172 R N -0.431 120.026 120.500 -0.072 0.000 2.604 172 R HA 0.698 5.021 4.340 -0.028 0.000 0.270 172 R C -1.081 175.206 176.300 -0.022 0.000 1.052 172 R CA -0.927 55.150 56.100 -0.037 0.000 0.902 172 R CB 2.488 32.775 30.300 -0.021 0.000 1.233 172 R HN 0.815 nan 8.270 nan 0.000 0.455 173 A N 3.228 126.024 122.820 -0.040 0.000 2.318 173 A HA 0.705 5.008 4.320 -0.028 0.000 0.317 173 A C -1.044 176.559 177.584 0.032 0.000 1.159 173 A CA -0.597 51.422 52.037 -0.031 0.000 0.799 173 A CB 0.712 19.648 19.000 -0.107 0.000 1.194 173 A HN 0.462 nan 8.150 nan 0.000 0.479 174 L N 1.988 123.264 121.223 0.087 0.000 2.346 174 L HA 0.535 4.858 4.340 -0.028 0.000 0.274 174 L C -0.263 176.705 176.870 0.164 0.000 1.007 174 L CA -0.369 54.526 54.840 0.091 0.000 0.818 174 L CB 1.520 43.590 42.059 0.017 0.000 1.284 174 L HN 0.704 nan 8.230 nan 0.000 0.424 175 F N 1.014 120.974 119.950 0.016 0.000 2.471 175 F HA 0.092 4.601 4.527 -0.029 0.000 0.353 175 F C 1.020 176.791 175.800 -0.049 0.000 1.113 175 F CA 0.040 57.964 58.000 -0.126 0.000 1.262 175 F CB 0.543 39.249 39.000 -0.490 0.000 1.146 175 F HN 0.470 nan 8.300 nan 0.000 0.578 176 Y N 4.202 123.937 120.300 -0.941 0.000 2.053 176 Y HA -0.048 4.485 4.550 -0.029 0.000 0.277 176 Y C 1.371 176.993 175.900 -0.464 0.000 1.159 176 Y CA 1.702 59.419 58.100 -0.638 0.000 1.125 176 Y CB -0.755 37.308 38.460 -0.662 0.000 0.969 176 Y HN 0.578 nan 8.280 nan 0.000 0.492 177 A N 1.252 123.799 122.820 -0.455 0.000 2.440 177 A HA 0.295 4.598 4.320 -0.028 0.000 0.251 177 A C -2.376 175.234 177.584 0.044 0.000 1.089 177 A CA -1.228 50.759 52.037 -0.083 0.000 0.779 177 A CB -0.604 18.496 19.000 0.166 0.000 1.022 177 A HN 0.197 nan 8.150 nan 0.000 0.492 178 P HA 0.263 nan 4.420 nan 0.000 0.269 178 P C -0.756 176.778 177.300 0.389 0.000 1.209 178 P CA -0.069 63.149 63.100 0.196 0.000 0.776 178 P CB 0.677 32.465 31.700 0.147 0.000 0.876 179 V N 2.543 122.658 119.914 0.335 0.000 2.513 179 V HA 0.187 4.290 4.120 -0.028 0.000 0.299 179 V C 0.148 176.266 176.094 0.040 0.000 1.035 179 V CA -0.473 61.982 62.300 0.259 0.000 0.889 179 V CB 1.146 33.105 31.823 0.228 0.000 0.988 179 V HN 0.576 nan 8.190 nan 0.000 0.440 180 H N 4.369 123.204 119.070 -0.392 0.000 3.008 180 H HA 0.255 4.794 4.556 -0.029 0.000 0.268 180 H C 0.905 176.013 175.328 -0.367 0.000 1.323 180 H CA -0.599 54.911 56.048 -0.896 0.000 1.401 180 H CB 0.680 29.819 29.762 -1.038 0.000 1.556 180 H HN 0.731 nan 8.280 nan 0.000 0.502 181 I N 2.828 123.326 120.570 -0.120 0.000 3.226 181 I HA 0.111 4.265 4.170 -0.028 0.000 0.277 181 I C 0.286 176.499 176.117 0.160 0.000 1.243 181 I CA -0.141 61.205 61.300 0.076 0.000 1.459 181 I CB 0.032 38.142 38.000 0.183 0.000 1.093 181 I HN 0.336 nan 8.210 nan 0.000 0.453 182 W N 0.370 121.600 121.300 -0.117 0.000 3.075 182 W HA 0.763 5.405 4.660 -0.030 0.000 0.334 182 W C -1.357 174.992 176.519 -0.284 0.000 1.243 182 W CA -0.754 56.513 57.345 -0.130 0.000 1.170 182 W CB 1.277 30.742 29.460 0.008 0.000 1.452 182 W HN -0.147 nan 8.180 nan 0.000 0.572 183 E N 0.339 120.685 120.200 0.243 0.000 2.352 183 E HA 0.240 4.573 4.350 -0.028 0.000 0.280 183 E C -0.095 176.681 176.600 0.293 0.000 0.930 183 E CA -0.386 56.083 56.400 0.115 0.000 0.765 183 E CB 2.802 32.407 29.700 -0.158 0.000 1.219 183 E HN 0.391 nan 8.360 nan 0.000 0.434 184 S N 0.573 116.458 115.700 0.308 0.000 2.402 184 S HA -0.132 4.321 4.470 -0.028 0.000 0.229 184 S C 1.492 176.155 174.600 0.104 0.000 1.021 184 S CA 1.508 59.833 58.200 0.208 0.000 0.974 184 S CB -0.037 63.292 63.200 0.215 0.000 0.800 184 S HN 0.575 nan 8.310 nan 0.000 0.484 185 S N 0.961 116.714 115.700 0.088 0.000 2.605 185 S HA 0.542 4.995 4.470 -0.028 0.000 0.217 185 S C 0.514 175.136 174.600 0.036 0.000 0.958 185 S CA -0.206 58.026 58.200 0.054 0.000 0.919 185 S CB -0.097 63.136 63.200 0.054 0.000 0.780 185 S HN 0.428 nan 8.310 nan 0.000 0.507 186 A N 1.179 124.020 122.820 0.036 0.000 2.425 186 A HA 0.572 4.875 4.320 -0.028 0.000 0.249 186 A C 1.171 178.760 177.584 0.008 0.000 1.084 186 A CA -0.324 51.723 52.037 0.016 0.000 0.781 186 A CB 0.591 19.597 19.000 0.010 0.000 1.019 186 A HN 0.491 nan 8.150 nan 0.000 0.490 187 V N 2.888 122.801 119.914 -0.001 0.000 2.649 187 V HA 0.160 4.263 4.120 -0.028 0.000 0.248 187 V C 0.619 176.699 176.094 -0.023 0.000 1.054 187 V CA 2.056 64.350 62.300 -0.011 0.000 1.073 187 V CB 0.131 31.949 31.823 -0.009 0.000 0.699 187 V HN 1.089 nan 8.190 nan 0.000 0.463 188 V N 0.313 120.212 119.914 -0.024 0.000 2.711 188 V HA 0.850 4.953 4.120 -0.028 0.000 0.304 188 V C -0.489 175.592 176.094 -0.020 0.000 1.097 188 V CA -0.064 62.213 62.300 -0.038 0.000 0.906 188 V CB 1.355 33.142 31.823 -0.060 0.000 1.015 188 V HN 0.513 nan 8.190 nan 0.000 0.427 189 A N 4.957 127.777 122.820 0.000 0.000 2.325 189 A HA 1.011 5.315 4.320 -0.028 0.000 0.333 189 A C -0.038 177.563 177.584 0.027 0.000 1.155 189 A CA 0.086 52.152 52.037 0.047 0.000 0.814 189 A CB 1.614 20.694 19.000 0.133 0.000 1.206 189 A HN 2.007 nan 8.150 nan 0.000 0.482 190 S N 0.492 116.219 115.700 0.046 0.000 2.537 190 S HA 0.842 5.296 4.470 -0.028 0.000 0.270 190 S C -0.737 173.915 174.600 0.086 0.000 1.142 190 S CA -0.648 57.545 58.200 -0.012 0.000 0.870 190 S CB 1.036 64.172 63.200 -0.106 0.000 1.112 190 S HN 1.664 nan 8.310 nan 0.000 0.466 191 F N -0.480 119.508 119.950 0.063 0.000 2.664 191 F HA 0.937 5.447 4.527 -0.029 0.000 0.329 191 F C -0.629 175.120 175.800 -0.085 0.000 1.090 191 F CA -0.920 57.027 58.000 -0.089 0.000 0.978 191 F CB 1.324 40.347 39.000 0.039 0.000 1.378 191 F HN 0.844 nan 8.300 nan 0.000 0.495 192 E N 0.560 120.826 120.200 0.111 0.000 2.363 192 E HA 0.687 5.020 4.350 -0.028 0.000 0.281 192 E C -2.071 174.576 176.600 0.078 0.000 0.953 192 E CA -1.036 55.397 56.400 0.055 0.000 0.778 192 E CB 2.363 32.015 29.700 -0.079 0.000 1.220 192 E HN 1.164 nan 8.360 nan 0.000 0.431 193 A N 2.194 125.091 122.820 0.129 0.000 2.455 193 A HA 0.742 5.046 4.320 -0.028 0.000 0.300 193 A C -1.129 176.543 177.584 0.146 0.000 1.040 193 A CA -0.486 51.610 52.037 0.098 0.000 0.697 193 A CB 2.247 21.060 19.000 -0.311 0.000 1.265 193 A HN 0.380 nan 8.150 nan 0.000 0.407 194 T N 2.085 116.799 114.554 0.266 0.000 2.886 194 T HA 0.732 5.065 4.350 -0.028 0.000 0.292 194 T C -1.210 173.774 174.700 0.473 0.000 1.012 194 T CA -0.149 62.092 62.100 0.236 0.000 0.982 194 T CB 0.733 69.713 68.868 0.187 0.000 1.018 194 T HN 1.032 nan 8.240 nan 0.000 0.451 195 F N -0.348 119.681 119.950 0.132 0.000 2.608 195 F HA 0.746 5.256 4.527 -0.028 0.000 0.309 195 F C -0.171 175.752 175.800 0.206 0.000 1.103 195 F CA -1.234 56.898 58.000 0.219 0.000 0.954 195 F CB 0.793 39.868 39.000 0.124 0.000 1.267 195 F HN 0.476 nan 8.300 nan 0.000 0.444 196 T N 1.009 115.748 114.554 0.308 0.000 2.824 196 T HA 0.792 5.125 4.350 -0.028 0.000 0.280 196 T C -0.876 174.010 174.700 0.309 0.000 0.995 196 T CA -0.485 61.708 62.100 0.154 0.000 1.009 196 T CB 1.221 70.124 68.868 0.058 0.000 0.955 196 T HN 0.812 nan 8.240 nan 0.000 0.452 197 F N 1.151 121.145 119.950 0.073 0.000 2.611 197 F HA 0.828 5.338 4.527 -0.028 0.000 0.324 197 F C -1.544 174.329 175.800 0.122 0.000 1.061 197 F CA -2.059 56.019 58.000 0.130 0.000 0.954 197 F CB 1.674 40.788 39.000 0.190 0.000 1.301 197 F HN 0.638 nan 8.300 nan 0.000 0.482 198 L N 3.694 125.036 121.223 0.198 0.000 2.446 198 L HA 0.558 4.881 4.340 -0.028 0.000 0.268 198 L C -1.662 175.327 176.870 0.199 0.000 0.975 198 L CA -0.548 54.363 54.840 0.118 0.000 0.848 198 L CB 1.527 43.632 42.059 0.076 0.000 1.225 198 L HN 0.739 nan 8.230 nan 0.000 0.410 199 I N 4.945 125.652 120.570 0.228 0.000 2.330 199 I HA 0.342 4.496 4.170 -0.028 0.000 0.289 199 I C -0.277 175.895 176.117 0.092 0.000 1.001 199 I CA -0.373 61.042 61.300 0.192 0.000 1.193 199 I CB 1.625 39.780 38.000 0.258 0.000 1.345 199 I HN 0.435 nan 8.210 nan 0.000 0.461 200 K N 4.585 125.020 120.400 0.058 0.000 2.394 200 K HA 0.513 4.816 4.320 -0.028 0.000 0.260 200 K C -0.998 175.607 176.600 0.008 0.000 0.967 200 K CA -0.273 56.027 56.287 0.021 0.000 0.855 200 K CB 1.638 34.151 32.500 0.021 0.000 1.101 200 K HN 0.532 nan 8.250 nan 0.000 0.433 201 S N 3.768 119.457 115.700 -0.018 0.000 2.500 201 S HA 0.435 4.889 4.470 -0.028 0.000 0.301 201 S C -1.838 172.744 174.600 -0.030 0.000 1.092 201 S CA -1.815 56.371 58.200 -0.024 0.000 1.030 201 S CB 1.296 64.457 63.200 -0.064 0.000 1.031 201 S HN 0.563 nan 8.310 nan 0.000 0.483 202 P HA 0.028 nan 4.420 nan 0.000 0.223 202 P C -0.436 176.844 177.300 -0.034 0.000 1.151 202 P CA 0.572 63.661 63.100 -0.018 0.000 0.787 202 P CB -0.019 31.679 31.700 -0.004 0.000 0.788 203 D N 0.170 120.548 120.400 -0.037 0.000 2.304 203 D HA 0.055 4.678 4.640 -0.028 0.000 0.247 203 D C 1.437 177.630 176.300 -0.179 0.000 1.089 203 D CA 0.106 54.056 54.000 -0.083 0.000 0.910 203 D CB 1.546 42.367 40.800 0.035 0.000 1.199 203 D HN 0.096 nan 8.370 nan 0.000 0.426 204 S N 1.412 116.966 115.700 -0.244 0.000 2.387 204 S HA -0.182 4.271 4.470 -0.028 0.000 0.226 204 S C 0.862 175.361 174.600 -0.169 0.000 1.026 204 S CA 0.700 58.797 58.200 -0.172 0.000 0.972 204 S CB -0.457 62.707 63.200 -0.060 0.000 0.814 204 S HN 0.672 nan 8.310 nan 0.000 0.477 205 H N 0.536 119.550 119.070 -0.094 0.000 2.317 205 H HA 0.709 5.248 4.556 -0.028 0.000 0.231 205 H C -3.254 171.872 175.328 -0.337 0.000 1.442 205 H CA -2.675 53.280 56.048 -0.155 0.000 1.336 205 H CB -0.553 29.163 29.762 -0.077 0.000 1.533 205 H HN 0.208 nan 8.280 nan 0.000 0.522 206 P HA 0.337 nan 4.420 nan 0.000 0.278 206 P C -0.313 176.525 177.300 -0.769 0.000 1.238 206 P CA -0.632 61.900 63.100 -0.947 0.000 0.794 206 P CB 1.282 32.643 31.700 -0.565 0.000 0.955 207 A N 1.731 123.981 122.820 -0.949 0.000 2.269 207 A HA 0.567 4.870 4.320 -0.028 0.000 0.302 207 A C -0.322 176.857 177.584 -0.675 0.000 1.266 207 A CA 0.072 51.691 52.037 -0.697 0.000 0.894 207 A CB -0.553 18.226 19.000 -0.367 0.000 1.147 207 A HN 0.624 nan 8.150 nan 0.000 0.537 208 D N 0.531 120.495 120.400 -0.727 0.000 2.623 208 D HA 0.635 5.259 4.640 -0.028 0.000 0.241 208 D C -0.476 175.794 176.300 -0.050 0.000 1.241 208 D CA 0.292 54.146 54.000 -0.244 0.000 0.788 208 D CB 1.732 42.483 40.800 -0.081 0.000 1.413 208 D HN 0.802 nan 8.370 nan 0.000 0.429 209 G N 1.011 109.923 108.800 0.187 0.000 2.753 209 G HA2 0.568 4.511 3.960 -0.028 0.000 0.297 209 G HA3 0.568 4.511 3.960 -0.028 0.000 0.297 209 G C -1.250 173.693 174.900 0.072 0.000 1.430 209 G CA -0.694 44.517 45.100 0.185 0.000 1.040 209 G HN 0.506 nan 8.290 nan 0.000 0.530 210 I N -0.592 119.959 120.570 -0.032 0.000 2.846 210 I HA 0.947 5.100 4.170 -0.028 0.000 0.307 210 I C -0.098 175.952 176.117 -0.112 0.000 1.053 210 I CA -1.803 59.440 61.300 -0.095 0.000 1.050 210 I CB 1.365 39.266 38.000 -0.164 0.000 1.239 210 I HN 0.860 nan 8.210 nan 0.000 0.439 211 A N 3.177 125.926 122.820 -0.118 0.000 2.547 211 A HA 0.694 4.997 4.320 -0.028 0.000 0.297 211 A C -1.732 175.799 177.584 -0.087 0.000 1.056 211 A CA -0.472 51.537 52.037 -0.047 0.000 0.688 211 A CB 1.645 20.639 19.000 -0.009 0.000 1.282 211 A HN 0.631 nan 8.150 nan 0.000 0.400 212 F N 2.984 122.837 119.950 -0.162 0.000 2.408 212 F HA 0.763 5.273 4.527 -0.029 0.000 0.344 212 F C -0.643 175.167 175.800 0.018 0.000 1.112 212 F CA -1.027 56.840 58.000 -0.223 0.000 1.096 212 F CB 0.721 39.660 39.000 -0.102 0.000 1.129 212 F HN 0.614 nan 8.300 nan 0.000 0.486 213 F N 4.992 124.377 119.950 -0.941 0.000 2.650 213 F HA 0.835 5.346 4.527 -0.027 0.000 0.320 213 F C -1.935 173.418 175.800 -0.744 0.000 1.091 213 F CA -1.684 55.936 58.000 -0.633 0.000 0.962 213 F CB 1.238 39.996 39.000 -0.403 0.000 1.363 213 F HN 0.259 nan 8.300 nan 0.000 0.482 214 I N 2.144 122.528 120.570 -0.310 0.000 2.533 214 I HA 0.584 4.738 4.170 -0.028 0.000 0.290 214 I C -0.815 175.295 176.117 -0.012 0.000 1.056 214 I CA -0.569 60.549 61.300 -0.304 0.000 1.057 214 I CB 2.291 40.157 38.000 -0.223 0.000 1.240 214 I HN 0.925 nan 8.210 nan 0.000 0.423 215 S N 4.065 119.768 115.700 0.005 0.000 2.732 215 S HA 0.529 4.983 4.470 -0.028 0.000 0.293 215 S C -0.809 173.813 174.600 0.037 0.000 1.159 215 S CA -1.102 57.145 58.200 0.079 0.000 0.847 215 S CB 1.548 64.859 63.200 0.186 0.000 1.169 215 S HN 0.655 nan 8.310 nan 0.000 0.501 216 N N 0.533 119.256 118.700 0.038 0.000 2.344 216 N HA 0.031 4.754 4.740 -0.028 0.000 0.236 216 N C 1.400 176.915 175.510 0.009 0.000 1.279 216 N CA 0.070 53.137 53.050 0.028 0.000 0.882 216 N CB 0.236 38.736 38.487 0.020 0.000 1.110 216 N HN 0.901 nan 8.380 nan 0.000 0.436 217 I N -3.198 117.369 120.570 -0.005 0.000 3.176 217 I HA -0.052 4.102 4.170 -0.028 0.000 0.275 217 I C 0.254 176.335 176.117 -0.061 0.000 1.298 217 I CA 0.886 62.165 61.300 -0.035 0.000 1.445 217 I CB -0.309 37.660 38.000 -0.052 0.000 1.075 217 I HN 0.425 nan 8.210 nan 0.000 0.482 218 D N 0.983 121.354 120.400 -0.048 0.000 2.892 218 D HA 0.132 4.755 4.640 -0.028 0.000 0.291 218 D C 0.084 176.359 176.300 -0.041 0.000 1.341 218 D CA -0.277 53.689 54.000 -0.057 0.000 0.844 218 D CB 0.164 40.928 40.800 -0.062 0.000 1.093 218 D HN 0.160 nan 8.370 nan 0.000 0.480 219 S N 0.464 116.150 115.700 -0.023 0.000 2.576 219 S HA 0.422 4.875 4.470 -0.028 0.000 0.276 219 S C 0.099 174.668 174.600 -0.051 0.000 1.339 219 S CA -0.178 58.001 58.200 -0.034 0.000 1.039 219 S CB 0.558 63.758 63.200 0.001 0.000 0.902 219 S HN 0.526 nan 8.310 nan 0.000 0.516 220 S N 3.506 119.156 115.700 -0.084 0.000 2.651 220 S HA 0.561 5.014 4.470 -0.028 0.000 0.279 220 S C -0.657 173.865 174.600 -0.130 0.000 1.148 220 S CA -1.012 57.135 58.200 -0.088 0.000 0.837 220 S CB 0.478 63.638 63.200 -0.067 0.000 1.138 220 S HN 0.631 nan 8.310 nan 0.000 0.478 221 I N 3.117 123.609 120.570 -0.129 0.000 2.578 221 I HA 0.195 4.349 4.170 -0.028 0.000 0.286 221 I C -1.771 174.273 176.117 -0.121 0.000 1.126 221 I CA -1.334 59.874 61.300 -0.153 0.000 1.380 221 I CB -0.105 37.818 38.000 -0.129 0.000 1.408 221 I HN 0.500 nan 8.210 nan 0.000 0.532 222 P HA 0.001 nan 4.420 nan 0.000 0.267 222 P C -0.264 176.992 177.300 -0.074 0.000 1.200 222 P CA -0.318 62.726 63.100 -0.092 0.000 0.772 222 P CB 0.468 32.112 31.700 -0.092 0.000 0.855 223 S N 0.587 116.255 115.700 -0.053 0.000 2.515 223 S HA 0.372 4.825 4.470 -0.028 0.000 0.285 223 S C 1.222 175.799 174.600 -0.039 0.000 1.265 223 S CA 0.219 58.394 58.200 -0.042 0.000 1.079 223 S CB -0.708 62.473 63.200 -0.032 0.000 0.877 223 S HN 1.049 nan 8.310 nan 0.000 0.493 224 G N 2.418 111.194 108.800 -0.040 0.000 2.141 224 G HA2 -0.276 3.668 3.960 -0.028 0.000 0.231 224 G HA3 -0.276 3.668 3.960 -0.028 0.000 0.231 224 G C 0.322 175.196 174.900 -0.043 0.000 0.984 224 G CA 0.061 45.139 45.100 -0.035 0.000 0.660 224 G HN 1.898 nan 8.290 nan 0.000 0.525 225 S N 0.821 116.485 115.700 -0.060 0.000 3.456 225 S HA 0.497 4.950 4.470 -0.028 0.000 0.229 225 S C 0.826 175.376 174.600 -0.084 0.000 1.416 225 S CA 0.647 58.804 58.200 -0.072 0.000 1.197 225 S CB -0.210 62.921 63.200 -0.115 0.000 1.201 225 S HN 1.284 nan 8.310 nan 0.000 0.479 226 T N -2.044 112.464 114.554 -0.075 0.000 2.881 226 T HA 0.755 5.089 4.350 -0.028 0.000 0.278 226 T C 1.256 175.861 174.700 -0.158 0.000 0.982 226 T CA -0.131 61.919 62.100 -0.082 0.000 0.989 226 T CB 0.715 69.556 68.868 -0.045 0.000 1.058 226 T HN 1.096 nan 8.240 nan 0.000 0.529 227 G N 2.108 110.790 108.800 -0.198 0.000 2.629 227 G HA2 -0.426 3.518 3.960 -0.028 0.000 0.313 227 G HA3 -0.426 3.518 3.960 -0.028 0.000 0.313 227 G C 0.903 175.251 174.900 -0.921 0.000 1.217 227 G CA 1.018 45.765 45.100 -0.589 0.000 0.994 227 G HN 1.262 nan 8.290 nan 0.000 0.549 228 R N 1.029 120.966 120.500 -0.939 0.000 2.316 228 R HA 0.308 4.631 4.340 -0.028 0.000 0.202 228 R C 2.257 178.468 176.300 -0.149 0.000 1.029 228 R CA 1.486 57.263 56.100 -0.539 0.000 1.018 228 R CB -0.333 29.804 30.300 -0.272 0.000 0.888 228 R HN 0.507 nan 8.270 nan 0.000 0.471 229 L N 1.025 122.180 121.223 -0.112 0.000 2.554 229 L HA 0.149 4.472 4.340 -0.028 0.000 0.226 229 L C 0.604 177.484 176.870 0.017 0.000 1.137 229 L CA 0.121 55.000 54.840 0.064 0.000 0.863 229 L CB -0.328 41.749 42.059 0.031 0.000 0.985 229 L HN 0.216 nan 8.230 nan 0.000 0.451 230 L N 0.299 121.479 121.223 -0.073 0.000 4.137 230 L HA -0.321 4.002 4.340 -0.028 0.000 0.421 230 L C 1.231 177.983 176.870 -0.197 0.000 1.162 230 L CA 0.435 55.213 54.840 -0.103 0.000 0.978 230 L CB -2.447 39.573 42.059 -0.064 0.000 1.957 230 L HN 0.512 nan 8.230 nan 0.000 0.978 231 G N -1.672 107.005 108.800 -0.206 0.000 2.179 231 G HA2 -0.329 3.614 3.960 -0.028 0.000 0.260 231 G HA3 -0.329 3.614 3.960 -0.028 0.000 0.260 231 G C 0.676 175.320 174.900 -0.428 0.000 0.977 231 G CA 0.514 45.454 45.100 -0.267 0.000 0.641 231 G HN 0.395 nan 8.290 nan 0.000 0.533 232 L N -1.889 119.009 121.223 -0.541 0.000 2.445 232 L HA 0.470 4.793 4.340 -0.028 0.000 0.207 232 L C 0.752 177.109 176.870 -0.854 0.000 1.053 232 L CA 0.270 54.570 54.840 -0.899 0.000 0.841 232 L CB 0.087 41.349 42.059 -1.328 0.000 1.074 232 L HN 0.107 nan 8.230 nan 0.000 0.479 233 F N 0.502 120.358 119.950 -0.157 0.000 2.480 233 F HA 0.381 4.891 4.527 -0.028 0.000 0.329 233 F C -1.649 174.091 175.800 -0.100 0.000 1.091 233 F CA -2.333 55.599 58.000 -0.113 0.000 0.972 233 F CB 0.538 39.483 39.000 -0.092 0.000 1.150 233 F HN -0.244 nan 8.300 nan 0.000 0.467 234 P HA 0.056 nan 4.420 nan 0.000 0.245 234 P C -0.507 176.811 177.300 0.029 0.000 1.203 234 P CA 0.870 63.986 63.100 0.026 0.000 0.792 234 P CB 1.222 32.927 31.700 0.008 0.000 0.997 235 D N -1.771 118.661 120.400 0.053 0.000 2.710 235 D HA 0.316 4.939 4.640 -0.028 0.000 0.276 235 D C -0.741 175.551 176.300 -0.013 0.000 1.267 235 D CA -0.517 53.491 54.000 0.012 0.000 0.772 235 D CB 1.573 42.373 40.800 0.000 0.000 1.299 235 D HN -0.237 nan 8.370 nan 0.000 0.421 236 A N 1.412 124.209 122.820 -0.039 0.000 2.412 236 A HA 0.213 4.517 4.320 -0.028 0.000 0.253 236 A C 0.448 177.981 177.584 -0.085 0.000 1.334 236 A CA -0.009 51.985 52.037 -0.073 0.000 0.929 236 A CB -0.748 18.219 19.000 -0.055 0.000 0.983 236 A HN 0.362 nan 8.150 nan 0.000 0.508 237 N N 0.000 118.652 118.700 -0.080 0.000 1.763 237 N HA 0.000 4.723 4.740 -0.028 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 237 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667