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 1a2k_1_C DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.930 176.000 -0.117 0.000 1.003 8 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 8 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 9 V N 4.932 124.761 119.914 -0.141 0.000 2.304 9 V HA 0.256 4.375 4.120 -0.001 0.000 0.262 9 V C -0.395 175.454 176.094 -0.410 0.000 1.061 9 V CA -0.109 62.036 62.300 -0.258 0.000 0.872 9 V CB 0.636 32.377 31.823 -0.135 0.000 1.077 9 V HN 0.612 nan 8.190 nan 0.000 0.480 10 Q N 4.002 123.480 119.800 -0.536 0.000 2.353 10 Q HA 0.740 5.080 4.340 -0.001 0.000 0.268 10 Q C -1.606 173.951 176.000 -0.738 0.000 1.045 10 Q CA -0.739 54.762 55.803 -0.503 0.000 0.811 10 Q CB 2.317 30.932 28.738 -0.204 0.000 1.305 10 Q HN 0.445 nan 8.270 nan 0.000 0.447 11 F N 1.247 121.164 119.950 -0.055 0.000 2.426 11 F HA 0.346 4.872 4.527 -0.001 0.000 0.348 11 F C 0.278 176.188 175.800 0.184 0.000 1.124 11 F CA -1.033 56.995 58.000 0.047 0.000 1.008 11 F CB 1.822 40.845 39.000 0.039 0.000 1.139 11 F HN 0.496 nan 8.300 nan 0.000 0.452 12 K N 4.576 125.137 120.400 0.268 0.000 2.412 12 K HA 0.363 4.682 4.320 -0.001 0.000 0.284 12 K C -1.264 175.474 176.600 0.230 0.000 1.046 12 K CA -0.075 56.335 56.287 0.205 0.000 0.999 12 K CB 0.334 32.825 32.500 -0.014 0.000 0.941 12 K HN 0.795 nan 8.250 nan 0.000 0.474 13 L N 6.155 127.549 121.223 0.285 0.000 2.356 13 L HA 0.394 4.733 4.340 -0.001 0.000 0.277 13 L C -0.984 175.985 176.870 0.165 0.000 0.996 13 L CA -1.025 53.961 54.840 0.244 0.000 0.822 13 L CB 1.713 43.970 42.059 0.330 0.000 1.256 13 L HN 0.550 nan 8.230 nan 0.000 0.413 14 V N 3.756 123.725 119.914 0.090 0.000 2.383 14 V HA 0.429 4.548 4.120 -0.001 0.000 0.275 14 V C -0.322 175.882 176.094 0.184 0.000 1.036 14 V CA -0.603 61.774 62.300 0.128 0.000 0.889 14 V CB 1.415 33.306 31.823 0.114 0.000 0.985 14 V HN 0.725 nan 8.190 nan 0.000 0.459 15 L N 7.221 128.580 121.223 0.227 0.000 2.272 15 L HA 0.645 4.985 4.340 -0.001 0.000 0.284 15 L C -0.232 176.691 176.870 0.089 0.000 1.045 15 L CA -0.349 54.569 54.840 0.129 0.000 0.842 15 L CB 1.162 43.318 42.059 0.162 0.000 1.224 15 L HN 0.880 nan 8.230 nan 0.000 0.430 16 V N 1.503 121.389 119.914 -0.047 0.000 3.046 16 V HA 1.106 5.225 4.120 -0.001 0.000 0.316 16 V C -0.066 175.611 176.094 -0.696 0.000 1.104 16 V CA -0.091 62.020 62.300 -0.315 0.000 1.006 16 V CB 1.646 33.414 31.823 -0.092 0.000 1.058 16 V HN 0.853 nan 8.190 nan 0.000 0.440 17 G N 0.624 108.547 108.800 -1.462 0.000 2.345 17 G HA2 0.279 4.239 3.960 -0.001 0.000 0.310 17 G HA3 0.279 4.239 3.960 -0.001 0.000 0.310 17 G C -1.581 172.898 174.900 -0.703 0.000 1.476 17 G CA -0.686 43.665 45.100 -1.250 0.000 0.978 17 G HN 0.948 nan 8.290 nan 0.000 0.656 18 D N -0.069 120.256 120.400 -0.125 0.000 2.478 18 D HA 0.426 5.065 4.640 -0.001 0.000 0.234 18 D C 1.354 177.699 176.300 0.076 0.000 1.154 18 D CA 1.400 55.512 54.000 0.187 0.000 0.874 18 D CB 0.628 41.574 40.800 0.243 0.000 1.198 18 D HN 0.810 nan 8.370 nan 0.000 0.455 19 G N -0.145 108.728 108.800 0.120 0.000 2.380 19 G HA2 0.383 4.342 3.960 -0.001 0.000 0.242 19 G HA3 0.383 4.342 3.960 -0.001 0.000 0.242 19 G C 1.037 175.975 174.900 0.063 0.000 1.298 19 G CA -0.043 45.104 45.100 0.078 0.000 0.878 19 G HN 0.829 nan 8.290 nan 0.000 0.542 20 G N 1.144 109.973 108.800 0.050 0.000 2.143 20 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 20 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 20 G C 1.172 176.097 174.900 0.041 0.000 0.991 20 G CA 1.331 46.459 45.100 0.046 0.000 0.689 20 G HN 1.690 nan 8.290 nan 0.000 0.522 21 T N -2.967 111.605 114.554 0.030 0.000 3.043 21 T HA 0.427 4.776 4.350 -0.001 0.000 0.263 21 T C 2.080 176.779 174.700 -0.003 0.000 1.094 21 T CA 1.536 63.644 62.100 0.013 0.000 1.127 21 T CB 0.439 69.307 68.868 -0.000 0.000 0.905 21 T HN 2.139 nan 8.240 nan 0.000 0.490 22 G N 1.216 110.029 108.800 0.021 0.000 2.157 22 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.118 22 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.118 22 G C 0.599 175.557 174.900 0.097 0.000 1.032 22 G CA 0.079 45.213 45.100 0.056 0.000 0.697 22 G HN 0.469 nan 8.290 nan 0.000 0.495 23 K N -0.318 120.120 120.400 0.064 0.000 2.025 23 K HA -0.017 4.302 4.320 -0.001 0.000 0.207 23 K C 2.461 179.154 176.600 0.156 0.000 1.049 23 K CA 1.741 58.086 56.287 0.096 0.000 0.933 23 K CB -0.209 32.309 32.500 0.030 0.000 0.714 23 K HN 0.259 nan 8.250 nan 0.000 0.438 24 T N 0.975 115.595 114.554 0.109 0.000 2.821 24 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 24 T C 1.916 176.674 174.700 0.097 0.000 1.046 24 T CA 1.624 63.779 62.100 0.092 0.000 1.139 24 T CB -0.313 68.607 68.868 0.086 0.000 0.871 24 T HN 0.275 nan 8.240 nan 0.000 0.454 25 T N 2.203 116.826 114.554 0.114 0.000 2.635 25 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 25 T C 1.502 176.300 174.700 0.163 0.000 1.040 25 T CA 1.283 63.453 62.100 0.117 0.000 1.156 25 T CB -0.651 68.285 68.868 0.112 0.000 0.863 25 T HN 0.314 nan 8.240 nan 0.000 0.430 26 F N 1.635 121.642 119.950 0.096 0.000 2.015 26 F HA -0.206 4.320 4.527 -0.001 0.000 0.297 26 F C 2.522 178.476 175.800 0.257 0.000 1.141 26 F CA 1.398 59.502 58.000 0.175 0.000 1.192 26 F CB -1.065 38.002 39.000 0.111 0.000 0.957 26 F HN -0.051 nan 8.300 nan 0.000 0.491 27 V N 0.218 120.202 119.914 0.116 0.000 2.332 27 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 27 V C 2.457 178.500 176.094 -0.086 0.000 1.055 27 V CA 2.493 64.769 62.300 -0.040 0.000 1.038 27 V CB -0.508 31.231 31.823 -0.139 0.000 0.651 27 V HN 0.422 nan 8.190 nan 0.000 0.450 28 K N -0.488 119.884 120.400 -0.047 0.000 2.218 28 K HA -0.170 4.150 4.320 -0.001 0.000 0.205 28 K C 2.207 178.794 176.600 -0.021 0.000 1.046 28 K CA 1.243 57.549 56.287 0.032 0.000 0.933 28 K CB -0.159 32.376 32.500 0.059 0.000 0.728 28 K HN 0.392 nan 8.250 nan 0.000 0.454 29 R N 0.180 120.607 120.500 -0.121 0.000 2.112 29 R HA -0.170 4.170 4.340 -0.001 0.000 0.242 29 R C 0.931 177.005 176.300 -0.375 0.000 1.137 29 R CA 1.146 57.068 56.100 -0.297 0.000 0.944 29 R CB -1.251 28.726 30.300 -0.538 0.000 0.857 29 R HN 0.378 nan 8.270 nan 0.000 0.435 30 H N 2.048 120.814 119.070 -0.508 0.000 3.191 30 H HA -0.006 4.550 4.556 -0.001 0.000 0.261 30 H C 1.440 176.658 175.328 -0.184 0.000 1.013 30 H CA 0.242 56.059 56.048 -0.385 0.000 1.457 30 H CB 0.274 29.880 29.762 -0.259 0.000 1.535 30 H HN 0.108 nan 8.280 nan 0.000 0.518 31 L N 3.303 124.469 121.223 -0.094 0.000 2.046 31 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 31 L C 2.426 179.340 176.870 0.074 0.000 1.077 31 L CA 1.356 56.178 54.840 -0.029 0.000 0.747 31 L CB -0.327 41.666 42.059 -0.110 0.000 0.896 31 L HN 0.508 nan 8.230 nan 0.000 0.432 32 T N -0.680 113.929 114.554 0.092 0.000 2.821 32 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 32 T C 1.687 176.505 174.700 0.196 0.000 1.046 32 T CA 1.284 63.470 62.100 0.144 0.000 1.139 32 T CB -0.188 68.727 68.868 0.077 0.000 0.871 32 T HN 0.553 nan 8.240 nan 0.000 0.454 33 G N 0.643 109.574 108.800 0.218 0.000 2.403 33 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.216 33 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.216 33 G C 1.443 176.411 174.900 0.114 0.000 1.154 33 G CA 1.071 46.216 45.100 0.075 0.000 0.784 33 G HN 0.496 nan 8.290 nan 0.000 0.538 34 E N 0.369 120.681 120.200 0.188 0.000 2.031 34 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 34 E C 1.991 178.618 176.600 0.046 0.000 0.994 34 E CA 0.909 57.389 56.400 0.133 0.000 0.800 34 E CB -0.642 29.152 29.700 0.156 0.000 0.752 34 E HN 0.302 nan 8.360 nan 0.000 0.447 35 F N 1.316 121.248 119.950 -0.030 0.000 2.161 35 F HA -0.063 4.464 4.527 -0.001 0.000 0.300 35 F C 1.494 177.257 175.800 -0.062 0.000 1.089 35 F CA 1.718 59.692 58.000 -0.044 0.000 1.282 35 F CB 0.084 39.065 39.000 -0.032 0.000 1.010 35 F HN 0.082 nan 8.300 nan 0.000 0.485 36 E N 0.778 120.931 120.200 -0.078 0.000 2.419 36 E HA -0.002 4.348 4.350 -0.001 0.000 0.190 36 E C 0.217 176.705 176.600 -0.186 0.000 1.040 36 E CA -0.266 56.043 56.400 -0.153 0.000 0.900 36 E CB -0.080 29.617 29.700 -0.004 0.000 1.054 36 E HN 0.387 nan 8.360 nan 0.000 0.462 37 K N 1.702 121.947 120.400 -0.258 0.000 2.319 37 K HA 0.131 4.450 4.320 -0.001 0.000 0.265 37 K C -0.207 176.243 176.600 -0.249 0.000 1.000 37 K CA -0.051 56.027 56.287 -0.348 0.000 0.943 37 K CB 0.991 33.067 32.500 -0.707 0.000 0.950 37 K HN -0.210 nan 8.250 nan 0.000 0.485 38 K N 3.310 123.582 120.400 -0.214 0.000 2.502 38 K HA 0.099 4.418 4.320 -0.001 0.000 0.254 38 K C -1.731 174.809 176.600 -0.100 0.000 0.947 38 K CA -0.828 55.372 56.287 -0.146 0.000 0.834 38 K CB 0.874 33.286 32.500 -0.147 0.000 1.112 38 K HN 0.624 nan 8.250 nan 0.000 0.427 39 Y N 4.042 124.242 120.300 -0.167 0.000 2.436 39 Y HA 0.192 4.741 4.550 -0.001 0.000 0.336 39 Y C -0.823 175.002 175.900 -0.125 0.000 1.049 39 Y CA -0.202 57.821 58.100 -0.130 0.000 1.294 39 Y CB 0.744 39.150 38.460 -0.090 0.000 1.179 39 Y HN 0.185 nan 8.280 nan 0.000 0.520 40 V N 8.603 128.163 119.914 -0.591 0.000 2.293 40 V HA 0.321 4.440 4.120 -0.001 0.000 0.275 40 V C 0.947 176.597 176.094 -0.740 0.000 1.021 40 V CA 0.061 62.036 62.300 -0.541 0.000 0.815 40 V CB 0.237 31.842 31.823 -0.364 0.000 1.025 40 V HN 1.056 nan 8.190 nan 0.000 0.448 41 A N 4.352 126.707 122.820 -0.775 0.000 1.892 41 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 41 A C 2.347 179.787 177.584 -0.240 0.000 1.188 41 A CA 2.704 54.404 52.037 -0.561 0.000 0.631 41 A CB -0.644 18.212 19.000 -0.240 0.000 0.822 41 A HN 0.874 nan 8.150 nan 0.000 0.447 42 T N -1.364 113.093 114.554 -0.162 0.000 2.788 42 T HA -0.047 4.303 4.350 -0.001 0.000 0.268 42 T C 1.715 176.394 174.700 -0.035 0.000 1.044 42 T CA 1.487 63.543 62.100 -0.073 0.000 1.139 42 T CB -0.543 68.297 68.868 -0.047 0.000 0.867 42 T HN 0.315 nan 8.240 nan 0.000 0.454 43 L N 0.744 121.937 121.223 -0.050 0.000 2.313 43 L HA 0.295 4.634 4.340 -0.001 0.000 0.214 43 L C 1.959 178.883 176.870 0.089 0.000 1.119 43 L CA 0.529 55.400 54.840 0.051 0.000 0.809 43 L CB -0.966 41.130 42.059 0.061 0.000 0.933 43 L HN 0.596 nan 8.230 nan 0.000 0.449 44 G N 1.063 109.860 108.800 -0.005 0.000 2.298 44 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.287 44 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.287 44 G C -0.383 174.633 174.900 0.193 0.000 1.075 44 G CA 0.396 45.550 45.100 0.091 0.000 0.960 44 G HN 0.188 nan 8.290 nan 0.000 0.502 45 V N -1.037 118.926 119.914 0.082 0.000 2.971 45 V HA 0.731 4.851 4.120 -0.001 0.000 0.309 45 V C -0.693 175.435 176.094 0.056 0.000 1.130 45 V CA -0.957 61.415 62.300 0.121 0.000 0.964 45 V CB 2.165 33.959 31.823 -0.050 0.000 1.029 45 V HN 0.346 nan 8.190 nan 0.000 0.427 46 E N 3.560 123.853 120.200 0.155 0.000 2.114 46 E HA 0.481 4.831 4.350 -0.001 0.000 0.266 46 E C -1.201 175.425 176.600 0.043 0.000 0.896 46 E CA -0.459 56.016 56.400 0.124 0.000 0.750 46 E CB 1.963 31.808 29.700 0.240 0.000 1.121 46 E HN 0.563 nan 8.360 nan 0.000 0.413 47 V N 5.073 124.875 119.914 -0.186 0.000 2.408 47 V HA 0.089 4.209 4.120 -0.001 0.000 0.267 47 V C -0.002 176.066 176.094 -0.044 0.000 1.047 47 V CA -0.313 61.877 62.300 -0.184 0.000 0.937 47 V CB 0.395 31.962 31.823 -0.427 0.000 0.999 47 V HN 0.642 nan 8.190 nan 0.000 0.472 48 H N 6.762 125.821 119.070 -0.020 0.000 2.641 48 H HA 0.253 4.809 4.556 -0.001 0.000 0.295 48 H C -2.354 172.967 175.328 -0.012 0.000 1.070 48 H CA -2.015 54.026 56.048 -0.011 0.000 1.257 48 H CB 1.689 31.460 29.762 0.015 0.000 1.393 48 H HN 0.446 nan 8.280 nan 0.000 0.464 49 P HA 0.053 nan 4.420 nan 0.000 0.273 49 P C -0.270 176.980 177.300 -0.082 0.000 1.319 49 P CA -0.018 63.092 63.100 0.017 0.000 0.885 49 P CB 0.258 31.955 31.700 -0.004 0.000 1.015 50 L N 4.659 125.802 121.223 -0.132 0.000 2.272 50 L HA 0.319 4.658 4.340 -0.001 0.000 0.284 50 L C 0.504 177.249 176.870 -0.208 0.000 1.045 50 L CA -1.039 53.506 54.840 -0.491 0.000 0.842 50 L CB 1.276 43.004 42.059 -0.552 0.000 1.224 50 L HN 0.063 nan 8.230 nan 0.000 0.430 51 V N 3.773 123.571 119.914 -0.193 0.000 2.583 51 V HA 0.290 4.410 4.120 -0.001 0.000 0.287 51 V C -0.271 175.595 176.094 -0.380 0.000 1.051 51 V CA 0.170 62.360 62.300 -0.184 0.000 1.010 51 V CB 1.292 32.989 31.823 -0.209 0.000 0.988 51 V HN 0.352 nan 8.190 nan 0.000 0.478 52 F N 3.126 122.940 119.950 -0.227 0.000 2.536 52 F HA 0.441 4.968 4.527 -0.001 0.000 0.322 52 F C 0.286 175.897 175.800 -0.316 0.000 1.144 52 F CA -0.668 57.121 58.000 -0.353 0.000 0.924 52 F CB 1.312 39.984 39.000 -0.548 0.000 1.181 52 F HN 0.461 nan 8.300 nan 0.000 0.438 53 H N 2.368 121.471 119.070 0.056 0.000 2.782 53 H HA 0.260 4.816 4.556 -0.001 0.000 0.285 53 H C 0.414 175.860 175.328 0.197 0.000 1.093 53 H CA 0.001 56.106 56.048 0.096 0.000 1.410 53 H CB 0.976 30.764 29.762 0.044 0.000 1.439 53 H HN 0.665 nan 8.280 nan 0.000 0.469 54 T N -0.647 114.095 114.554 0.314 0.000 2.922 54 T HA 0.085 4.435 4.350 -0.001 0.000 0.281 54 T C 1.277 176.113 174.700 0.227 0.000 1.005 54 T CA -0.847 61.463 62.100 0.350 0.000 0.982 54 T CB 0.960 70.041 68.868 0.355 0.000 1.158 54 T HN 0.678 nan 8.240 nan 0.000 0.566 55 N N -0.455 118.352 118.700 0.178 0.000 2.515 55 N HA -0.041 4.699 4.740 -0.001 0.000 0.185 55 N C 1.139 176.705 175.510 0.093 0.000 1.109 55 N CA -0.317 52.803 53.050 0.117 0.000 0.903 55 N CB 0.039 38.578 38.487 0.088 0.000 0.969 55 N HN 0.284 nan 8.380 nan 0.000 0.450 56 R N 0.661 121.221 120.500 0.099 0.000 2.466 56 R HA 0.314 4.653 4.340 -0.001 0.000 0.279 56 R C 0.684 177.041 176.300 0.093 0.000 0.976 56 R CA 0.358 56.508 56.100 0.084 0.000 1.081 56 R CB 0.037 30.382 30.300 0.075 0.000 1.215 56 R HN 0.339 nan 8.270 nan 0.000 0.546 57 G N 2.139 111.008 108.800 0.115 0.000 2.592 57 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.684 57 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.684 57 G C -2.967 172.009 174.900 0.127 0.000 1.291 57 G CA -1.143 44.025 45.100 0.112 0.000 0.891 57 G HN -0.012 nan 8.290 nan 0.000 0.544 58 P HA 0.566 nan 4.420 nan 0.000 0.276 58 P C -0.664 176.640 177.300 0.007 0.000 1.230 58 P CA 0.048 63.160 63.100 0.021 0.000 0.776 58 P CB 1.350 33.052 31.700 0.003 0.000 0.888 59 I N 2.702 123.276 120.570 0.007 0.000 2.569 59 I HA 0.381 4.550 4.170 -0.001 0.000 0.296 59 I C 0.113 176.211 176.117 -0.030 0.000 1.028 59 I CA -0.677 60.627 61.300 0.008 0.000 1.082 59 I CB 2.151 40.205 38.000 0.091 0.000 1.264 59 I HN 0.186 nan 8.210 nan 0.000 0.429 60 K N 6.094 126.428 120.400 -0.109 0.000 2.358 60 K HA 0.450 4.769 4.320 -0.001 0.000 0.260 60 K C -1.652 174.911 176.600 -0.060 0.000 0.956 60 K CA -0.509 55.743 56.287 -0.058 0.000 0.834 60 K CB 0.810 33.274 32.500 -0.060 0.000 1.102 60 K HN 0.330 nan 8.250 nan 0.000 0.431 61 F N 3.067 123.172 119.950 0.258 0.000 2.350 61 F HA 0.248 4.775 4.527 -0.001 0.000 0.365 61 F C 0.241 176.182 175.800 0.234 0.000 1.122 61 F CA -0.565 57.629 58.000 0.323 0.000 1.139 61 F CB 0.683 39.962 39.000 0.465 0.000 1.220 61 F HN 0.454 nan 8.300 nan 0.000 0.499 62 N N 2.762 121.698 118.700 0.393 0.000 2.402 62 N HA 0.218 4.958 4.740 -0.001 0.000 0.259 62 N C -0.961 174.825 175.510 0.460 0.000 1.167 62 N CA -0.254 53.003 53.050 0.346 0.000 0.949 62 N CB 0.676 39.348 38.487 0.309 0.000 1.212 62 N HN 0.193 nan 8.380 nan 0.000 0.493 63 V N 2.745 122.897 119.914 0.397 0.000 2.408 63 V HA 0.114 4.234 4.120 -0.001 0.000 0.267 63 V C -0.188 176.144 176.094 0.397 0.000 1.047 63 V CA -0.642 61.904 62.300 0.410 0.000 0.937 63 V CB -0.057 31.973 31.823 0.346 0.000 0.999 63 V HN 0.623 nan 8.190 nan 0.000 0.472 64 W N 3.681 125.037 121.300 0.094 0.000 2.437 64 W HA 0.455 5.114 4.660 -0.001 0.000 0.312 64 W C 0.194 176.797 176.519 0.140 0.000 1.242 64 W CA -0.471 56.879 57.345 0.008 0.000 1.340 64 W CB 0.530 29.798 29.460 -0.321 0.000 1.327 64 W HN 0.588 nan 8.180 nan 0.000 0.476 65 D N 1.867 122.467 120.400 0.333 0.000 2.350 65 D HA 0.357 4.996 4.640 -0.001 0.000 0.245 65 D C 0.222 176.737 176.300 0.359 0.000 1.036 65 D CA -0.394 53.797 54.000 0.318 0.000 0.848 65 D CB 1.415 42.320 40.800 0.175 0.000 1.307 65 D HN 0.199 nan 8.370 nan 0.000 0.469 66 T N 0.047 114.782 114.554 0.303 0.000 2.766 66 T HA 0.441 4.790 4.350 -0.001 0.000 0.295 66 T C 0.936 175.763 174.700 0.212 0.000 1.024 66 T CA -0.272 61.970 62.100 0.237 0.000 1.018 66 T CB 1.334 70.243 68.868 0.068 0.000 1.002 66 T HN 0.362 nan 8.240 nan 0.000 0.532 67 A N -0.279 122.665 122.820 0.206 0.000 2.462 67 A HA 0.612 4.931 4.320 -0.001 0.000 0.261 67 A C 1.681 179.355 177.584 0.151 0.000 1.323 67 A CA 0.111 52.264 52.037 0.194 0.000 0.913 67 A CB -1.277 17.887 19.000 0.274 0.000 1.028 67 A HN 2.148 nan 8.150 nan 0.000 0.511 68 G N -0.115 108.772 108.800 0.144 0.000 2.131 68 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.223 68 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.223 68 G C 0.795 175.831 174.900 0.228 0.000 0.990 68 G CA 0.337 45.532 45.100 0.158 0.000 0.671 68 G HN 0.856 nan 8.290 nan 0.000 0.521 69 Q N 0.788 120.711 119.800 0.205 0.000 2.482 69 Q HA 0.026 4.365 4.340 -0.001 0.000 0.209 69 Q C 1.583 177.748 176.000 0.276 0.000 0.961 69 Q CA 1.268 57.226 55.803 0.258 0.000 0.945 69 Q CB -0.049 28.757 28.738 0.112 0.000 1.012 69 Q HN 0.719 nan 8.270 nan 0.000 0.515 70 E N 1.705 122.045 120.200 0.233 0.000 2.481 70 E HA -0.079 4.270 4.350 -0.001 0.000 0.195 70 E C 0.852 177.591 176.600 0.232 0.000 1.047 70 E CA 0.289 56.860 56.400 0.286 0.000 0.867 70 E CB 0.013 29.915 29.700 0.336 0.000 0.858 70 E HN 0.413 nan 8.360 nan 0.000 0.513 71 K N -0.099 120.396 120.400 0.157 0.000 2.217 71 K HA 0.032 4.352 4.320 -0.001 0.000 0.202 71 K C 1.492 177.975 176.600 -0.195 0.000 1.051 71 K CA 1.101 57.368 56.287 -0.034 0.000 0.952 71 K CB -0.121 32.292 32.500 -0.145 0.000 0.736 71 K HN 0.082 nan 8.250 nan 0.000 0.453 72 F N 0.003 119.991 119.950 0.063 0.000 2.619 72 F HA 0.178 4.705 4.527 -0.001 0.000 0.293 72 F C 1.380 177.201 175.800 0.036 0.000 1.119 72 F CA 0.465 58.492 58.000 0.045 0.000 1.445 72 F CB 0.708 39.732 39.000 0.041 0.000 1.119 72 F HN 0.113 nan 8.300 nan 0.000 0.573 73 G N -0.950 107.969 108.800 0.199 0.000 2.398 73 G HA2 0.331 4.290 3.960 -0.001 0.000 0.251 73 G HA3 0.331 4.290 3.960 -0.001 0.000 0.251 73 G C -0.308 174.643 174.900 0.085 0.000 1.277 73 G CA -0.521 44.639 45.100 0.100 0.000 0.927 73 G HN 0.309 nan 8.290 nan 0.000 0.477 74 G N -0.832 107.980 108.800 0.020 0.000 2.651 74 G HA2 0.562 4.521 3.960 -0.001 0.000 0.260 74 G HA3 0.562 4.521 3.960 -0.001 0.000 0.260 74 G C 0.137 175.092 174.900 0.092 0.000 1.216 74 G CA -0.413 44.694 45.100 0.012 0.000 0.913 74 G HN 0.752 nan 8.290 nan 0.000 0.535 75 L N 0.287 121.590 121.223 0.133 0.000 2.360 75 L HA 0.493 4.833 4.340 -0.001 0.000 0.271 75 L C 0.806 177.731 176.870 0.092 0.000 1.057 75 L CA -1.173 53.673 54.840 0.010 0.000 0.803 75 L CB 0.989 42.862 42.059 -0.310 0.000 1.207 75 L HN 0.363 nan 8.230 nan 0.000 0.445 76 R N 0.559 121.100 120.500 0.069 0.000 2.707 76 R HA 0.042 4.381 4.340 -0.001 0.000 0.270 76 R C 0.348 176.773 176.300 0.208 0.000 1.083 76 R CA -0.501 55.681 56.100 0.136 0.000 1.182 76 R CB 0.412 30.786 30.300 0.124 0.000 1.084 76 R HN 0.585 nan 8.270 nan 0.000 0.528 77 D N 1.099 121.623 120.400 0.206 0.000 2.104 77 D HA -0.111 4.529 4.640 -0.001 0.000 0.194 77 D C 1.858 178.283 176.300 0.209 0.000 0.994 77 D CA 1.955 56.095 54.000 0.234 0.000 0.830 77 D CB -0.472 40.418 40.800 0.150 0.000 0.959 77 D HN 0.799 nan 8.370 nan 0.000 0.452 78 G N -0.430 108.467 108.800 0.161 0.000 2.503 78 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.221 78 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.221 78 G C 1.616 176.598 174.900 0.137 0.000 1.131 78 G CA 1.019 46.206 45.100 0.144 0.000 0.756 78 G HN 0.317 nan 8.290 nan 0.000 0.572 79 Y N 0.197 120.521 120.300 0.039 0.000 2.128 79 Y HA -0.189 4.361 4.550 -0.001 0.000 0.284 79 Y C 2.597 178.301 175.900 -0.326 0.000 1.154 79 Y CA 1.939 60.009 58.100 -0.051 0.000 1.149 79 Y CB -0.147 38.236 38.460 -0.128 0.000 0.976 79 Y HN 0.272 nan 8.280 nan 0.000 0.505 80 Y N -0.129 120.236 120.300 0.109 0.000 2.420 80 Y HA -0.008 4.542 4.550 -0.001 0.000 0.292 80 Y C 1.144 176.976 175.900 -0.112 0.000 1.119 80 Y CA 0.164 58.267 58.100 0.005 0.000 1.229 80 Y CB -0.680 37.844 38.460 0.108 0.000 1.026 80 Y HN 0.060 nan 8.280 nan 0.000 0.554 81 I N 1.353 121.949 120.570 0.045 0.000 2.741 81 I HA -0.126 4.044 4.170 -0.001 0.000 0.288 81 I C 0.539 176.594 176.117 -0.103 0.000 1.192 81 I CA 0.589 61.888 61.300 -0.001 0.000 1.426 81 I CB 0.402 38.416 38.000 0.025 0.000 1.367 81 I HN 0.536 nan 8.210 nan 0.000 0.563 82 Q N 2.829 122.601 119.800 -0.047 0.000 2.429 82 Q HA -0.191 4.148 4.340 -0.001 0.000 0.232 82 Q C 0.319 176.280 176.000 -0.065 0.000 0.724 82 Q CA 0.682 56.457 55.803 -0.047 0.000 1.287 82 Q CB -1.785 26.925 28.738 -0.046 0.000 1.429 82 Q HN 0.994 nan 8.270 nan 0.000 0.721 83 A N 0.581 123.350 122.820 -0.086 0.000 2.498 83 A HA 0.129 4.448 4.320 -0.001 0.000 0.239 83 A C 0.804 178.412 177.584 0.040 0.000 1.068 83 A CA 0.653 52.652 52.037 -0.062 0.000 0.766 83 A CB 0.345 19.329 19.000 -0.027 0.000 1.003 83 A HN 0.390 nan 8.150 nan 0.000 0.497 84 Q N -0.363 119.498 119.800 0.102 0.000 2.247 84 Q HA 0.261 4.600 4.340 -0.001 0.000 0.211 84 Q C -0.055 176.017 176.000 0.121 0.000 0.861 84 Q CA 0.581 56.473 55.803 0.148 0.000 0.949 84 Q CB 0.365 29.277 28.738 0.291 0.000 1.115 84 Q HN 0.990 nan 8.270 nan 0.000 0.507 85 C N -3.753 115.621 119.300 0.124 0.000 3.216 85 C HA 0.921 5.380 4.460 -0.001 0.000 0.346 85 C C -1.555 173.490 174.990 0.093 0.000 1.384 85 C CA -1.006 58.074 59.018 0.103 0.000 1.208 85 C CB 0.923 28.732 27.740 0.115 0.000 1.483 85 C HN 0.132 nan 8.230 nan 0.000 0.453 86 A N 0.307 123.162 122.820 0.058 0.000 2.604 86 A HA 0.837 5.156 4.320 -0.001 0.000 0.295 86 A C -1.607 175.955 177.584 -0.036 0.000 1.067 86 A CA -0.479 51.585 52.037 0.045 0.000 0.683 86 A CB 0.913 19.969 19.000 0.094 0.000 1.281 86 A HN 1.187 nan 8.150 nan 0.000 0.407 87 I N 2.040 122.568 120.570 -0.069 0.000 2.355 87 I HA 0.355 4.525 4.170 -0.001 0.000 0.288 87 I C -0.688 175.353 176.117 -0.127 0.000 0.999 87 I CA -0.289 60.912 61.300 -0.166 0.000 1.163 87 I CB 1.435 39.253 38.000 -0.303 0.000 1.316 87 I HN 0.481 nan 8.210 nan 0.000 0.454 88 I N 6.826 127.329 120.570 -0.112 0.000 2.325 88 I HA 0.324 4.494 4.170 -0.001 0.000 0.291 88 I C 0.000 176.068 176.117 -0.081 0.000 1.019 88 I CA -0.091 61.161 61.300 -0.080 0.000 1.302 88 I CB 1.181 39.184 38.000 0.006 0.000 1.401 88 I HN 0.564 nan 8.210 nan 0.000 0.485 89 M N 8.016 127.535 119.600 -0.135 0.000 2.472 89 M HA 0.600 5.079 4.480 -0.001 0.000 0.331 89 M C -1.157 175.182 176.300 0.067 0.000 1.170 89 M CA -0.452 54.782 55.300 -0.109 0.000 1.009 89 M CB 1.487 33.958 32.600 -0.215 0.000 1.672 89 M HN 0.497 nan 8.290 nan 0.000 0.453 90 F N 0.218 120.152 119.950 -0.028 0.000 2.650 90 F HA 0.687 5.214 4.527 -0.001 0.000 0.320 90 F C -1.349 174.465 175.800 0.023 0.000 1.091 90 F CA -1.297 56.728 58.000 0.040 0.000 0.962 90 F CB 0.802 39.896 39.000 0.156 0.000 1.363 90 F HN 0.411 nan 8.300 nan 0.000 0.482 91 D N 1.146 121.620 120.400 0.123 0.000 2.233 91 D HA 0.271 4.910 4.640 -0.001 0.000 0.240 91 D C 1.030 177.358 176.300 0.047 0.000 1.074 91 D CA -0.361 53.638 54.000 -0.002 0.000 0.838 91 D CB 2.174 43.020 40.800 0.076 0.000 1.124 91 D HN 0.646 nan 8.370 nan 0.000 0.475 92 V N 2.022 121.873 119.914 -0.104 0.000 2.809 92 V HA -0.099 4.020 4.120 -0.001 0.000 0.256 92 V C 1.692 177.811 176.094 0.042 0.000 1.080 92 V CA 1.988 64.277 62.300 -0.018 0.000 1.102 92 V CB -1.234 30.518 31.823 -0.118 0.000 0.705 92 V HN 0.681 nan 8.190 nan 0.000 0.475 93 T N -2.431 112.146 114.554 0.039 0.000 3.100 93 T HA 0.147 4.496 4.350 -0.001 0.000 0.253 93 T C 0.966 175.709 174.700 0.071 0.000 1.118 93 T CA 0.749 62.877 62.100 0.047 0.000 1.058 93 T CB -0.145 68.744 68.868 0.036 0.000 0.953 93 T HN 0.630 nan 8.240 nan 0.000 0.515 94 S N 0.777 116.541 115.700 0.106 0.000 2.640 94 S HA 0.376 4.846 4.470 -0.001 0.000 0.320 94 S C 1.181 175.878 174.600 0.163 0.000 1.097 94 S CA -1.036 57.234 58.200 0.117 0.000 1.092 94 S CB 0.881 64.146 63.200 0.109 0.000 0.988 94 S HN 0.353 nan 8.310 nan 0.000 0.470 95 R N 3.154 123.732 120.500 0.131 0.000 2.096 95 R HA -0.048 4.291 4.340 -0.001 0.000 0.235 95 R C 1.947 178.332 176.300 0.141 0.000 1.127 95 R CA 1.224 57.410 56.100 0.144 0.000 0.968 95 R CB -0.955 29.406 30.300 0.101 0.000 0.861 95 R HN 0.544 nan 8.270 nan 0.000 0.440 96 V N 2.407 122.385 119.914 0.107 0.000 2.594 96 V HA -0.224 3.895 4.120 -0.001 0.000 0.253 96 V C 2.520 178.684 176.094 0.116 0.000 1.069 96 V CA 2.480 64.832 62.300 0.086 0.000 1.082 96 V CB -0.507 31.356 31.823 0.066 0.000 0.680 96 V HN 0.598 nan 8.190 nan 0.000 0.469 97 T N -2.466 112.191 114.554 0.173 0.000 2.821 97 T HA -0.272 4.077 4.350 -0.001 0.000 0.267 97 T C 1.886 176.736 174.700 0.249 0.000 1.046 97 T CA 1.939 64.179 62.100 0.234 0.000 1.139 97 T CB -0.659 68.370 68.868 0.268 0.000 0.871 97 T HN 0.577 nan 8.240 nan 0.000 0.454 98 Y N 2.075 122.388 120.300 0.022 0.000 2.263 98 Y HA 0.242 4.791 4.550 -0.001 0.000 0.292 98 Y C 2.254 178.041 175.900 -0.189 0.000 1.130 98 Y CA 0.859 58.767 58.100 -0.320 0.000 1.179 98 Y CB -0.281 37.864 38.460 -0.525 0.000 0.998 98 Y HN 0.100 nan 8.280 nan 0.000 0.532 99 K N 0.158 120.446 120.400 -0.186 0.000 2.283 99 K HA -0.091 4.229 4.320 -0.001 0.000 0.202 99 K C 1.267 177.787 176.600 -0.134 0.000 1.048 99 K CA 1.073 57.234 56.287 -0.211 0.000 0.948 99 K CB -0.069 32.376 32.500 -0.091 0.000 0.742 99 K HN 0.260 nan 8.250 nan 0.000 0.458 100 N N 0.114 118.799 118.700 -0.025 0.000 2.461 100 N HA -0.044 4.696 4.740 -0.001 0.000 0.188 100 N C 1.215 176.826 175.510 0.169 0.000 1.134 100 N CA 0.301 53.382 53.050 0.051 0.000 0.878 100 N CB 0.231 38.823 38.487 0.175 0.000 0.972 100 N HN -0.057 nan 8.380 nan 0.000 0.456 101 V N 2.261 122.218 119.914 0.071 0.000 2.255 101 V HA -0.181 3.939 4.120 -0.001 0.000 0.247 101 V C -0.533 175.642 176.094 0.136 0.000 1.051 101 V CA 1.892 64.264 62.300 0.120 0.000 1.018 101 V CB -1.406 30.370 31.823 -0.079 0.000 0.641 101 V HN 0.215 nan 8.190 nan 0.000 0.445 102 P HA -0.136 nan 4.420 nan 0.000 0.218 102 P C 1.119 178.417 177.300 -0.003 0.000 1.148 102 P CA 1.643 64.756 63.100 0.021 0.000 0.822 102 P CB -0.302 31.361 31.700 -0.061 0.000 0.784 103 N N -1.423 117.235 118.700 -0.071 0.000 2.120 103 N HA -0.165 4.575 4.740 -0.001 0.000 0.188 103 N C 1.709 177.103 175.510 -0.192 0.000 1.024 103 N CA 0.917 53.859 53.050 -0.181 0.000 0.852 103 N CB -0.608 37.700 38.487 -0.298 0.000 1.003 103 N HN 0.214 nan 8.380 nan 0.000 0.424 104 W N 0.996 122.325 121.300 0.048 0.000 2.333 104 W HA -0.159 4.501 4.660 -0.001 0.000 0.316 104 W C 2.445 179.025 176.519 0.102 0.000 1.215 104 W CA 1.178 58.577 57.345 0.089 0.000 1.278 104 W CB -0.676 28.844 29.460 0.101 0.000 1.154 104 W HN 0.256 nan 8.180 nan 0.000 0.486 105 H N 0.140 119.327 119.070 0.195 0.000 2.289 105 H HA -0.236 4.319 4.556 -0.001 0.000 0.296 105 H C 2.632 177.960 175.328 0.001 0.000 1.091 105 H CA 1.675 57.772 56.048 0.081 0.000 1.274 105 H CB -0.108 29.685 29.762 0.052 0.000 1.364 105 H HN -0.034 nan 8.280 nan 0.000 0.490 106 R N 0.449 120.935 120.500 -0.023 0.000 2.094 106 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 106 R C 1.757 177.987 176.300 -0.117 0.000 1.137 106 R CA 2.154 58.183 56.100 -0.119 0.000 0.943 106 R CB -0.300 29.926 30.300 -0.122 0.000 0.850 106 R HN 0.504 nan 8.270 nan 0.000 0.433 107 D N 0.657 120.988 120.400 -0.115 0.000 2.116 107 D HA -0.203 4.436 4.640 -0.001 0.000 0.193 107 D C 1.897 177.938 176.300 -0.432 0.000 0.998 107 D CA 1.103 54.991 54.000 -0.186 0.000 0.836 107 D CB -0.312 40.434 40.800 -0.091 0.000 0.951 107 D HN 0.175 nan 8.370 nan 0.000 0.449 108 L N 0.788 121.777 121.223 -0.390 0.000 2.046 108 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 108 L C 2.229 178.965 176.870 -0.223 0.000 1.077 108 L CA 1.353 55.909 54.840 -0.473 0.000 0.747 108 L CB -0.491 41.541 42.059 -0.045 0.000 0.896 108 L HN -0.126 nan 8.230 nan 0.000 0.432 109 V N -0.232 119.631 119.914 -0.084 0.000 2.667 109 V HA -0.194 3.925 4.120 -0.001 0.000 0.252 109 V C 2.721 178.764 176.094 -0.085 0.000 1.065 109 V CA 1.594 63.861 62.300 -0.055 0.000 1.083 109 V CB -0.821 30.966 31.823 -0.060 0.000 0.692 109 V HN 0.492 nan 8.190 nan 0.000 0.468 110 R N -0.085 120.346 120.500 -0.115 0.000 2.105 110 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 110 R C 2.039 178.300 176.300 -0.064 0.000 1.135 110 R CA 1.819 57.867 56.100 -0.087 0.000 0.967 110 R CB -0.104 30.140 30.300 -0.092 0.000 0.861 110 R HN 0.450 nan 8.270 nan 0.000 0.442 111 V N -0.901 118.962 119.914 -0.085 0.000 2.575 111 V HA -0.042 4.077 4.120 -0.001 0.000 0.242 111 V C 0.689 176.778 176.094 -0.008 0.000 1.045 111 V CA 0.765 63.052 62.300 -0.020 0.000 1.065 111 V CB 0.544 32.390 31.823 0.038 0.000 0.717 111 V HN 0.313 nan 8.190 nan 0.000 0.467 112 C N 0.935 120.220 119.300 -0.025 0.000 2.409 112 C HA 0.359 4.819 4.460 -0.001 0.000 0.297 112 C C 1.583 176.581 174.990 0.013 0.000 1.083 112 C CA -0.921 58.102 59.018 0.008 0.000 1.515 112 C CB 0.010 27.768 27.740 0.031 0.000 1.869 112 C HN 0.535 nan 8.230 nan 0.000 0.413 113 E N 2.673 122.880 120.200 0.013 0.000 2.005 113 E HA -0.211 4.139 4.350 -0.001 0.000 0.198 113 E C 1.393 178.016 176.600 0.038 0.000 1.010 113 E CA 1.611 58.021 56.400 0.015 0.000 0.825 113 E CB 0.123 29.829 29.700 0.010 0.000 0.769 113 E HN 0.833 nan 8.360 nan 0.000 0.456 114 N N 1.034 119.758 118.700 0.040 0.000 2.451 114 N HA 0.066 4.806 4.740 -0.001 0.000 0.264 114 N C 0.066 175.609 175.510 0.055 0.000 1.167 114 N CA -0.138 52.941 53.050 0.048 0.000 0.898 114 N CB -0.487 38.020 38.487 0.034 0.000 1.176 114 N HN 0.233 nan 8.380 nan 0.000 0.507 115 I N -2.520 118.089 120.570 0.066 0.000 2.499 115 I HA 0.580 4.749 4.170 -0.001 0.000 0.296 115 I C -2.411 173.756 176.117 0.083 0.000 0.992 115 I CA -2.444 58.895 61.300 0.065 0.000 1.297 115 I CB 1.084 39.125 38.000 0.067 0.000 1.410 115 I HN -0.232 nan 8.210 nan 0.000 0.507 116 P HA 0.320 nan 4.420 nan 0.000 0.267 116 P C -0.858 176.550 177.300 0.179 0.000 1.205 116 P CA 0.342 63.541 63.100 0.166 0.000 0.765 116 P CB 0.702 32.453 31.700 0.085 0.000 0.828 117 I N 2.875 123.542 120.570 0.161 0.000 2.545 117 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 117 I C -0.218 175.839 176.117 -0.100 0.000 1.040 117 I CA -1.004 60.299 61.300 0.005 0.000 1.068 117 I CB 2.329 40.254 38.000 -0.124 0.000 1.251 117 I HN 0.013 nan 8.210 nan 0.000 0.424 118 V N 5.812 125.629 119.914 -0.162 0.000 2.581 118 V HA 0.452 4.571 4.120 -0.001 0.000 0.303 118 V C -0.469 175.483 176.094 -0.237 0.000 1.041 118 V CA -0.801 61.308 62.300 -0.319 0.000 0.907 118 V CB 1.919 33.569 31.823 -0.290 0.000 0.994 118 V HN 0.452 nan 8.190 nan 0.000 0.442 119 L N 4.599 125.700 121.223 -0.204 0.000 2.295 119 L HA 0.690 5.029 4.340 -0.001 0.000 0.285 119 L C -0.595 176.250 176.870 -0.042 0.000 1.035 119 L CA 0.274 55.107 54.840 -0.012 0.000 0.806 119 L CB 1.049 43.204 42.059 0.160 0.000 1.214 119 L HN 0.782 nan 8.230 nan 0.000 0.426 120 C N 3.770 123.029 119.300 -0.069 0.000 2.396 120 C HA 0.727 5.186 4.460 -0.001 0.000 0.321 120 C C 0.645 175.376 174.990 -0.430 0.000 1.233 120 C CA -0.892 57.942 59.018 -0.307 0.000 1.440 120 C CB 0.867 28.329 27.740 -0.464 0.000 2.110 120 C HN 1.016 nan 8.230 nan 0.000 0.473 121 G N 3.078 111.541 108.800 -0.561 0.000 2.393 121 G HA2 0.343 4.303 3.960 -0.001 0.000 0.311 121 G HA3 0.343 4.303 3.960 -0.001 0.000 0.311 121 G C -0.272 174.286 174.900 -0.569 0.000 1.067 121 G CA 0.091 44.527 45.100 -1.105 0.000 1.000 121 G HN 0.721 nan 8.290 nan 0.000 0.422 122 N N 1.279 119.683 118.700 -0.493 0.000 2.379 122 N HA 0.224 4.964 4.740 -0.001 0.000 0.260 122 N C 0.711 176.129 175.510 -0.153 0.000 1.254 122 N CA -0.370 52.541 53.050 -0.231 0.000 0.958 122 N CB 0.424 38.812 38.487 -0.165 0.000 1.208 122 N HN 0.520 nan 8.380 nan 0.000 0.532 123 K N -0.984 119.388 120.400 -0.046 0.000 3.167 123 K HA -0.124 4.195 4.320 -0.001 0.000 0.272 123 K C 0.591 177.187 176.600 -0.007 0.000 1.137 123 K CA 0.658 56.940 56.287 -0.008 0.000 0.800 123 K CB -2.090 30.403 32.500 -0.012 0.000 1.253 123 K HN 0.414 nan 8.250 nan 0.000 0.497 124 V N -2.348 117.570 119.914 0.006 0.000 3.510 124 V HA -0.113 4.006 4.120 -0.001 0.000 0.270 124 V C 1.508 177.658 176.094 0.094 0.000 1.201 124 V CA 1.744 64.050 62.300 0.011 0.000 1.166 124 V CB -0.248 31.565 31.823 -0.017 0.000 0.825 124 V HN 0.416 nan 8.190 nan 0.000 0.484 125 D N 1.098 121.540 120.400 0.070 0.000 2.249 125 D HA 0.012 4.651 4.640 -0.001 0.000 0.205 125 D C 0.880 177.212 176.300 0.053 0.000 0.962 125 D CA 0.278 54.310 54.000 0.054 0.000 0.860 125 D CB -0.458 40.369 40.800 0.045 0.000 0.955 125 D HN 0.542 nan 8.370 nan 0.000 0.505 126 I N 1.233 121.833 120.570 0.049 0.000 2.598 126 I HA -0.023 4.147 4.170 -0.001 0.000 0.284 126 I C 1.455 177.608 176.117 0.060 0.000 1.140 126 I CA -0.427 60.899 61.300 0.044 0.000 1.420 126 I CB 0.766 38.786 38.000 0.034 0.000 1.387 126 I HN -0.025 nan 8.210 nan 0.000 0.553 127 K N 3.374 123.805 120.400 0.053 0.000 1.973 127 K HA -0.149 4.171 4.320 -0.001 0.000 0.212 127 K C 0.554 177.194 176.600 0.066 0.000 1.047 127 K CA 1.284 57.608 56.287 0.061 0.000 0.937 127 K CB -0.254 32.268 32.500 0.036 0.000 0.721 127 K HN 0.641 nan 8.250 nan 0.000 0.440 128 D N 2.004 122.432 120.400 0.048 0.000 2.380 128 D HA -0.072 4.567 4.640 -0.001 0.000 0.270 128 D C -0.303 176.023 176.300 0.044 0.000 1.363 128 D CA 0.424 54.451 54.000 0.044 0.000 1.057 128 D CB -0.146 40.674 40.800 0.034 0.000 1.096 128 D HN -0.015 nan 8.370 nan 0.000 0.524 129 R N 3.303 123.833 120.500 0.050 0.000 2.312 129 R HA 0.181 4.520 4.340 -0.001 0.000 0.311 129 R C 0.650 176.964 176.300 0.022 0.000 1.004 129 R CA -0.626 55.491 56.100 0.029 0.000 0.902 129 R CB 0.830 31.143 30.300 0.022 0.000 1.073 129 R HN 0.178 nan 8.270 nan 0.000 0.457 130 K N 2.278 122.689 120.400 0.019 0.000 2.276 130 K HA 0.132 4.451 4.320 -0.001 0.000 0.198 130 K C 0.228 176.830 176.600 0.004 0.000 1.052 130 K CA 0.602 56.903 56.287 0.023 0.000 0.984 130 K CB 0.607 33.133 32.500 0.043 0.000 0.836 130 K HN 0.333 nan 8.250 nan 0.000 0.490 131 V N 3.326 123.232 119.914 -0.013 0.000 2.277 131 V HA 0.205 4.324 4.120 -0.001 0.000 0.269 131 V C 0.064 176.086 176.094 -0.120 0.000 1.036 131 V CA -0.641 61.606 62.300 -0.088 0.000 0.821 131 V CB 0.811 32.569 31.823 -0.110 0.000 1.052 131 V HN 0.032 nan 8.190 nan 0.000 0.462 132 K N 2.473 122.806 120.400 -0.112 0.000 2.179 132 K HA 0.656 4.975 4.320 -0.001 0.000 0.238 132 K C 1.473 177.984 176.600 -0.147 0.000 1.033 132 K CA 0.298 56.523 56.287 -0.105 0.000 0.926 132 K CB 0.625 33.104 32.500 -0.035 0.000 1.151 132 K HN 0.506 nan 8.250 nan 0.000 0.492 133 A N 0.817 123.573 122.820 -0.107 0.000 2.015 133 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 133 A C 1.428 178.932 177.584 -0.135 0.000 1.163 133 A CA 1.340 53.301 52.037 -0.127 0.000 0.646 133 A CB -0.413 18.556 19.000 -0.051 0.000 0.806 133 A HN 0.618 nan 8.150 nan 0.000 0.448 134 K N 0.510 120.861 120.400 -0.081 0.000 2.044 134 K HA -0.135 4.184 4.320 -0.001 0.000 0.210 134 K C 1.934 178.510 176.600 -0.041 0.000 1.049 134 K CA 1.829 58.086 56.287 -0.051 0.000 0.927 134 K CB -0.428 32.062 32.500 -0.016 0.000 0.713 134 K HN 0.538 nan 8.250 nan 0.000 0.443 135 S N 0.655 116.321 115.700 -0.057 0.000 2.528 135 S HA 0.097 4.566 4.470 -0.001 0.000 0.219 135 S C 1.978 176.552 174.600 -0.044 0.000 0.985 135 S CA 0.347 58.558 58.200 0.018 0.000 0.914 135 S CB -0.127 63.091 63.200 0.030 0.000 0.776 135 S HN 0.187 nan 8.310 nan 0.000 0.526 136 I N 1.470 121.849 120.570 -0.318 0.000 2.628 136 I HA 0.043 4.213 4.170 -0.001 0.000 0.255 136 I C 0.528 176.162 176.117 -0.805 0.000 1.119 136 I CA 0.343 61.300 61.300 -0.573 0.000 1.448 136 I CB -0.003 37.473 38.000 -0.874 0.000 1.133 136 I HN 0.144 nan 8.210 nan 0.000 0.438 137 V N -0.276 119.296 119.914 -0.569 0.000 2.270 137 V HA 0.267 4.386 4.120 -0.001 0.000 0.263 137 V C 0.416 176.293 176.094 -0.362 0.000 1.066 137 V CA -0.498 61.487 62.300 -0.524 0.000 0.857 137 V CB -0.814 30.823 31.823 -0.311 0.000 1.099 137 V HN 0.220 nan 8.190 nan 0.000 0.476 138 F N 1.596 121.523 119.950 -0.038 0.000 2.315 138 F HA 0.577 5.104 4.527 -0.001 0.000 0.284 138 F C 0.929 176.766 175.800 0.062 0.000 1.049 138 F CA -0.099 57.914 58.000 0.021 0.000 1.323 138 F CB -0.286 38.743 39.000 0.049 0.000 1.113 138 F HN 0.536 nan 8.300 nan 0.000 0.544 139 H N -0.943 118.235 119.070 0.180 0.000 3.139 139 H HA 0.575 5.131 4.556 -0.001 0.000 0.325 139 H C -1.172 174.207 175.328 0.086 0.000 1.146 139 H CA -0.999 55.122 56.048 0.121 0.000 1.351 139 H CB 1.323 31.185 29.762 0.167 0.000 2.005 139 H HN -0.053 nan 8.280 nan 0.000 0.517 140 R N 0.611 121.178 120.500 0.113 0.000 2.902 140 R HA 0.589 4.929 4.340 -0.001 0.000 0.258 140 R C -0.143 176.209 176.300 0.087 0.000 1.071 140 R CA -0.944 55.186 56.100 0.049 0.000 1.024 140 R CB 1.256 31.511 30.300 -0.076 0.000 1.184 140 R HN 0.312 nan 8.270 nan 0.000 0.492 141 K N -0.150 120.293 120.400 0.071 0.000 2.332 141 K HA 0.122 4.441 4.320 -0.001 0.000 0.246 141 K C 0.716 177.370 176.600 0.090 0.000 1.066 141 K CA -0.484 55.856 56.287 0.088 0.000 0.898 141 K CB 0.506 33.066 32.500 0.100 0.000 1.192 141 K HN 0.382 nan 8.250 nan 0.000 0.509 142 K N 0.488 120.959 120.400 0.118 0.000 2.358 142 K HA 0.245 4.564 4.320 -0.001 0.000 0.200 142 K C 0.273 177.024 176.600 0.253 0.000 1.030 142 K CA 0.042 56.424 56.287 0.158 0.000 1.097 142 K CB 0.037 32.602 32.500 0.109 0.000 0.862 142 K HN 0.460 nan 8.250 nan 0.000 0.534 143 N N 0.667 119.516 118.700 0.248 0.000 2.536 143 N HA 0.174 4.913 4.740 -0.001 0.000 0.286 143 N C -1.384 174.262 175.510 0.227 0.000 1.577 143 N CA -0.094 53.161 53.050 0.341 0.000 0.883 143 N CB 1.186 39.785 38.487 0.185 0.000 1.390 143 N HN 0.044 nan 8.380 nan 0.000 0.491 144 L N 1.503 122.764 121.223 0.064 0.000 2.595 144 L HA 0.351 4.691 4.340 -0.001 0.000 0.259 144 L C -0.863 175.765 176.870 -0.403 0.000 1.033 144 L CA 0.092 54.827 54.840 -0.175 0.000 0.901 144 L CB 1.221 43.226 42.059 -0.091 0.000 1.151 144 L HN 0.035 nan 8.230 nan 0.000 0.453 145 Q N 1.629 120.907 119.800 -0.868 0.000 2.226 145 Q HA 0.342 4.682 4.340 -0.001 0.000 0.256 145 Q C -1.680 173.882 176.000 -0.731 0.000 0.962 145 Q CA -0.536 54.658 55.803 -1.015 0.000 0.887 145 Q CB 3.023 30.562 28.738 -1.999 0.000 1.282 145 Q HN 0.492 nan 8.270 nan 0.000 0.449 146 Y N 1.724 121.548 120.300 -0.794 0.000 2.409 146 Y HA 0.451 5.001 4.550 -0.001 0.000 0.339 146 Y C -1.769 173.597 175.900 -0.890 0.000 1.033 146 Y CA -0.672 57.055 58.100 -0.622 0.000 1.094 146 Y CB 0.981 39.205 38.460 -0.394 0.000 1.210 146 Y HN 0.484 nan 8.280 nan 0.000 0.456 147 Y N 2.756 122.298 120.300 -1.265 0.000 2.470 147 Y HA 0.270 4.819 4.550 -0.001 0.000 0.341 147 Y C -0.685 174.513 175.900 -1.170 0.000 1.021 147 Y CA -1.557 55.933 58.100 -1.016 0.000 1.025 147 Y CB 1.278 39.396 38.460 -0.569 0.000 1.266 147 Y HN 0.534 nan 8.280 nan 0.000 0.448 148 D N 3.941 124.016 120.400 -0.542 0.000 2.417 148 D HA 0.301 4.941 4.640 -0.001 0.000 0.250 148 D C -0.157 176.064 176.300 -0.132 0.000 1.166 148 D CA 0.533 54.401 54.000 -0.220 0.000 0.881 148 D CB 0.429 41.259 40.800 0.049 0.000 1.164 148 D HN 0.559 nan 8.370 nan 0.000 0.467 149 I N -1.513 118.986 120.570 -0.118 0.000 2.892 149 I HA 0.625 4.795 4.170 -0.001 0.000 0.306 149 I C -0.522 175.675 176.117 0.133 0.000 1.078 149 I CA -0.946 60.341 61.300 -0.022 0.000 1.032 149 I CB 2.405 40.363 38.000 -0.069 0.000 1.229 149 I HN 0.144 nan 8.210 nan 0.000 0.435 150 S N 2.769 118.621 115.700 0.253 0.000 2.746 150 S HA 0.650 5.120 4.470 -0.001 0.000 0.273 150 S C 0.485 175.230 174.600 0.242 0.000 1.172 150 S CA 0.018 58.356 58.200 0.231 0.000 1.116 150 S CB 1.322 64.668 63.200 0.243 0.000 1.057 150 S HN 0.973 nan 8.310 nan 0.000 0.483 151 A N 5.047 128.006 122.820 0.231 0.000 1.969 151 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 151 A C 2.013 179.699 177.584 0.170 0.000 1.169 151 A CA 0.932 53.134 52.037 0.275 0.000 0.635 151 A CB -0.233 18.961 19.000 0.324 0.000 0.810 151 A HN 0.709 nan 8.150 nan 0.000 0.445 152 K N 0.417 120.892 120.400 0.124 0.000 2.432 152 K HA -0.005 4.314 4.320 -0.001 0.000 0.196 152 K C 1.727 178.374 176.600 0.078 0.000 1.038 152 K CA 1.212 57.549 56.287 0.083 0.000 0.986 152 K CB -0.045 32.494 32.500 0.065 0.000 0.782 152 K HN 0.653 nan 8.250 nan 0.000 0.485 153 S N -0.156 115.611 115.700 0.111 0.000 2.512 153 S HA 0.072 4.541 4.470 -0.001 0.000 0.216 153 S C 0.389 175.063 174.600 0.123 0.000 1.006 153 S CA -0.230 58.033 58.200 0.105 0.000 0.915 153 S CB 0.127 63.397 63.200 0.116 0.000 0.824 153 S HN 0.153 nan 8.310 nan 0.000 0.497 154 N N -0.337 118.452 118.700 0.148 0.000 2.925 154 N HA -0.181 4.558 4.740 -0.001 0.000 0.244 154 N C -0.670 174.980 175.510 0.234 0.000 1.000 154 N CA 0.874 54.017 53.050 0.155 0.000 0.895 154 N CB -2.160 36.361 38.487 0.056 0.000 1.119 154 N HN 0.687 nan 8.380 nan 0.000 0.569 155 Y N 2.516 122.897 120.300 0.136 0.000 2.605 155 Y HA 0.200 4.750 4.550 -0.001 0.000 0.336 155 Y C 0.817 176.801 175.900 0.140 0.000 1.111 155 Y CA 0.029 58.202 58.100 0.122 0.000 1.422 155 Y CB -0.059 38.461 38.460 0.099 0.000 1.193 155 Y HN 0.169 nan 8.280 nan 0.000 0.526 156 N N 4.049 122.458 118.700 -0.484 0.000 2.741 156 N HA -0.330 4.409 4.740 -0.001 0.000 0.250 156 N C 0.651 176.130 175.510 -0.053 0.000 1.115 156 N CA 1.284 54.093 53.050 -0.401 0.000 0.724 156 N CB -2.027 36.063 38.487 -0.662 0.000 1.090 156 N HN 0.801 nan 8.380 nan 0.000 0.558 157 F N 1.918 121.891 119.950 0.038 0.000 2.063 157 F HA -0.294 4.233 4.527 -0.001 0.000 0.298 157 F C 2.155 178.132 175.800 0.295 0.000 1.109 157 F CA 2.524 60.639 58.000 0.191 0.000 1.212 157 F CB 0.009 39.069 39.000 0.100 0.000 0.973 157 F HN 0.250 nan 8.300 nan 0.000 0.480 158 E N 0.265 120.646 120.200 0.303 0.000 2.274 158 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 158 E C 1.794 178.442 176.600 0.079 0.000 0.996 158 E CA 0.872 57.474 56.400 0.336 0.000 0.840 158 E CB -0.705 29.287 29.700 0.486 0.000 0.772 158 E HN 0.289 nan 8.360 nan 0.000 0.491 159 K N 0.810 121.074 120.400 -0.227 0.000 2.015 159 K HA -0.142 4.178 4.320 -0.001 0.000 0.220 159 K C -0.508 175.725 176.600 -0.611 0.000 1.055 159 K CA 2.011 57.897 56.287 -0.669 0.000 0.951 159 K CB -1.925 29.788 32.500 -1.312 0.000 0.725 159 K HN 0.278 nan 8.250 nan 0.000 0.449 160 P HA -0.130 nan 4.420 nan 0.000 0.215 160 P C 1.511 178.548 177.300 -0.438 0.000 1.153 160 P CA 1.393 64.261 63.100 -0.385 0.000 0.853 160 P CB -0.216 31.126 31.700 -0.596 0.000 0.788 161 F N -1.268 118.516 119.950 -0.277 0.000 2.186 161 F HA -0.086 4.441 4.527 -0.001 0.000 0.299 161 F C 2.290 178.018 175.800 -0.120 0.000 1.090 161 F CA 0.765 58.520 58.000 -0.408 0.000 1.307 161 F CB -1.452 37.103 39.000 -0.740 0.000 1.019 161 F HN -0.156 nan 8.300 nan 0.000 0.489 162 L N -0.979 120.217 121.223 -0.046 0.000 2.072 162 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 162 L C 2.153 178.929 176.870 -0.156 0.000 1.079 162 L CA 1.521 56.107 54.840 -0.424 0.000 0.752 162 L CB -0.926 40.728 42.059 -0.675 0.000 0.906 162 L HN 0.285 nan 8.230 nan 0.000 0.436 163 W N 0.108 121.303 121.300 -0.175 0.000 2.335 163 W HA -0.248 4.412 4.660 -0.001 0.000 0.311 163 W C 2.236 178.709 176.519 -0.078 0.000 1.213 163 W CA 2.351 59.649 57.345 -0.078 0.000 1.274 163 W CB -0.227 29.261 29.460 0.046 0.000 1.148 163 W HN 0.121 nan 8.180 nan 0.000 0.498 164 L N 0.313 121.598 121.223 0.102 0.000 2.046 164 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 164 L C 2.711 179.551 176.870 -0.051 0.000 1.077 164 L CA 1.401 56.221 54.840 -0.033 0.000 0.747 164 L CB -1.506 40.563 42.059 0.017 0.000 0.896 164 L HN 0.106 nan 8.230 nan 0.000 0.432 165 A N 0.241 123.138 122.820 0.129 0.000 1.877 165 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 165 A C 2.400 179.908 177.584 -0.128 0.000 1.186 165 A CA 1.595 53.677 52.037 0.076 0.000 0.620 165 A CB -0.496 18.627 19.000 0.205 0.000 0.822 165 A HN 0.304 nan 8.150 nan 0.000 0.443 166 R N -0.296 120.080 120.500 -0.207 0.000 2.097 166 R HA -0.149 4.190 4.340 -0.001 0.000 0.236 166 R C 2.292 178.397 176.300 -0.326 0.000 1.135 166 R CA 1.720 57.665 56.100 -0.258 0.000 0.934 166 R CB -0.339 29.782 30.300 -0.299 0.000 0.846 166 R HN 0.367 nan 8.270 nan 0.000 0.431 167 K N 0.773 120.863 120.400 -0.516 0.000 2.020 167 K HA -0.166 4.154 4.320 -0.001 0.000 0.212 167 K C 2.235 178.628 176.600 -0.344 0.000 1.050 167 K CA 1.415 57.388 56.287 -0.523 0.000 0.929 167 K CB -0.443 31.575 32.500 -0.803 0.000 0.714 167 K HN 0.212 nan 8.250 nan 0.000 0.443 168 L N 0.239 121.246 121.223 -0.360 0.000 2.093 168 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 168 L C 2.392 179.107 176.870 -0.259 0.000 1.085 168 L CA 0.929 55.524 54.840 -0.408 0.000 0.755 168 L CB -0.211 41.297 42.059 -0.919 0.000 0.904 168 L HN 0.078 nan 8.230 nan 0.000 0.435 169 I N -1.043 119.420 120.570 -0.179 0.000 2.852 169 I HA 0.042 4.211 4.170 -0.001 0.000 0.264 169 I C 1.280 177.365 176.117 -0.054 0.000 1.179 169 I CA 0.718 61.991 61.300 -0.045 0.000 1.480 169 I CB 0.063 38.064 38.000 0.002 0.000 1.111 169 I HN 0.380 nan 8.210 nan 0.000 0.441 170 G N 1.584 110.323 108.800 -0.102 0.000 2.203 170 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.231 170 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.231 170 G C -0.373 174.485 174.900 -0.070 0.000 1.058 170 G CA 0.006 45.053 45.100 -0.089 0.000 0.781 170 G HN 0.326 nan 8.290 nan 0.000 0.496 171 D N -0.341 120.008 120.400 -0.084 0.000 2.476 171 D HA 0.485 5.124 4.640 -0.001 0.000 0.251 171 D C -1.107 175.137 176.300 -0.093 0.000 1.291 171 D CA -1.832 52.128 54.000 -0.066 0.000 0.939 171 D CB 1.999 42.776 40.800 -0.040 0.000 1.221 171 D HN 0.039 nan 8.370 nan 0.000 0.567 172 P HA 0.041 nan 4.420 nan 0.000 0.227 172 P C 0.504 177.766 177.300 -0.064 0.000 1.161 172 P CA 0.396 63.446 63.100 -0.084 0.000 0.788 172 P CB 0.589 32.252 31.700 -0.060 0.000 0.822 173 N N -0.154 118.518 118.700 -0.046 0.000 2.336 173 N HA 0.056 4.795 4.740 -0.001 0.000 0.189 173 N C 0.762 176.251 175.510 -0.034 0.000 1.113 173 N CA -0.187 52.844 53.050 -0.032 0.000 0.858 173 N CB 0.080 38.558 38.487 -0.015 0.000 0.970 173 N HN 0.238 nan 8.380 nan 0.000 0.471 174 L N 1.851 123.044 121.223 -0.050 0.000 2.540 174 L HA -0.035 4.304 4.340 -0.001 0.000 0.276 174 L C -0.125 176.694 176.870 -0.085 0.000 1.212 174 L CA 0.657 55.471 54.840 -0.044 0.000 0.893 174 L CB 0.455 42.483 42.059 -0.052 0.000 1.138 174 L HN -0.026 nan 8.230 nan 0.000 0.491 175 E N 4.248 124.431 120.200 -0.029 0.000 2.369 175 E HA 0.366 4.716 4.350 -0.001 0.000 0.270 175 E C -1.341 175.331 176.600 0.120 0.000 0.909 175 E CA -0.630 55.749 56.400 -0.035 0.000 0.775 175 E CB 1.708 31.426 29.700 0.030 0.000 1.270 175 E HN 0.319 nan 8.360 nan 0.000 0.445 176 F N 1.484 121.494 119.950 0.100 0.000 2.404 176 F HA 0.059 4.586 4.527 -0.001 0.000 0.358 176 F C 1.618 177.499 175.800 0.135 0.000 1.120 176 F CA -1.031 57.060 58.000 0.152 0.000 1.144 176 F CB 0.684 39.800 39.000 0.194 0.000 1.133 176 F HN 0.242 nan 8.300 nan 0.000 0.495 177 V N 0.868 120.972 119.914 0.317 0.000 2.951 177 V HA 0.399 4.519 4.120 -0.001 0.000 0.255 177 V C 0.767 176.958 176.094 0.163 0.000 1.088 177 V CA 0.813 63.230 62.300 0.195 0.000 1.109 177 V CB -0.879 31.030 31.823 0.144 0.000 0.724 177 V HN 0.617 nan 8.190 nan 0.000 0.471 178 A N 0.397 123.330 122.820 0.189 0.000 2.435 178 A HA 0.843 5.163 4.320 -0.001 0.000 0.304 178 A C -0.792 176.865 177.584 0.122 0.000 1.064 178 A CA -0.712 51.397 52.037 0.119 0.000 0.727 178 A CB 1.758 20.787 19.000 0.047 0.000 1.284 178 A HN 0.354 nan 8.150 nan 0.000 0.415 179 M N 2.848 122.493 119.600 0.076 0.000 2.188 179 M HA 0.559 5.039 4.480 -0.001 0.000 0.357 179 M C -2.305 173.939 176.300 -0.093 0.000 1.204 179 M CA -1.574 53.755 55.300 0.049 0.000 1.095 179 M CB 0.542 33.184 32.600 0.069 0.000 1.604 179 M HN 0.435 nan 8.290 nan 0.000 0.464 180 P HA 0.243 nan 4.420 nan 0.000 0.269 180 P C -1.356 175.699 177.300 -0.409 0.000 1.209 180 P CA -0.320 62.485 63.100 -0.492 0.000 0.776 180 P CB 0.316 31.375 31.700 -1.070 0.000 0.876 181 A N 3.103 125.696 122.820 -0.378 0.000 2.492 181 A HA 0.343 4.663 4.320 -0.001 0.000 0.254 181 A C -0.120 177.247 177.584 -0.362 0.000 1.091 181 A CA -0.019 51.848 52.037 -0.283 0.000 0.768 181 A CB -0.636 18.233 19.000 -0.219 0.000 1.028 181 A HN 0.509 nan 8.150 nan 0.000 0.498 182 L N 2.026 123.066 121.223 -0.305 0.000 2.346 182 L HA 0.597 4.936 4.340 -0.001 0.000 0.274 182 L C 0.804 177.544 176.870 -0.218 0.000 1.007 182 L CA -0.903 53.730 54.840 -0.345 0.000 0.818 182 L CB 1.803 43.628 42.059 -0.390 0.000 1.284 182 L HN 0.815 nan 8.230 nan 0.000 0.424 183 A N 3.617 126.319 122.820 -0.196 0.000 2.566 183 A HA 0.260 4.580 4.320 -0.001 0.000 0.245 183 A C -2.244 175.282 177.584 -0.097 0.000 1.056 183 A CA -0.599 51.366 52.037 -0.120 0.000 0.757 183 A CB -0.874 18.069 19.000 -0.095 0.000 0.979 183 A HN 0.395 nan 8.150 nan 0.000 0.508 184 P HA 0.147 nan 4.420 nan 0.000 0.265 184 P C -2.320 174.962 177.300 -0.031 0.000 1.187 184 P CA -0.570 62.501 63.100 -0.049 0.000 0.766 184 P CB -0.283 31.395 31.700 -0.037 0.000 0.820 185 P HA -0.028 nan 4.420 nan 0.000 0.266 185 P C 0.346 177.649 177.300 0.005 0.000 1.186 185 P CA 0.644 63.747 63.100 0.005 0.000 0.767 185 P CB 0.507 32.217 31.700 0.018 0.000 0.820 186 E N 0.093 120.302 120.200 0.015 0.000 2.372 186 E HA 0.098 4.447 4.350 -0.001 0.000 0.201 186 E C 0.036 176.647 176.600 0.019 0.000 0.938 186 E CA 0.222 56.631 56.400 0.015 0.000 0.944 186 E CB 0.434 30.144 29.700 0.017 0.000 0.937 186 E HN 0.185 nan 8.360 nan 0.000 0.495 187 V N 1.304 121.234 119.914 0.027 0.000 3.046 187 V HA 0.310 4.430 4.120 -0.001 0.000 0.316 187 V C -0.021 176.088 176.094 0.026 0.000 1.104 187 V CA -1.175 61.141 62.300 0.026 0.000 1.006 187 V CB 2.064 33.907 31.823 0.033 0.000 1.058 187 V HN -0.158 nan 8.190 nan 0.000 0.440 188 V N 2.110 122.034 119.914 0.017 0.000 2.509 188 V HA 0.431 4.550 4.120 -0.001 0.000 0.284 188 V C 0.038 176.134 176.094 0.003 0.000 1.047 188 V CA -0.377 61.929 62.300 0.011 0.000 0.952 188 V CB 1.200 33.023 31.823 -0.000 0.000 0.988 188 V HN 0.850 nan 8.190 nan 0.000 0.469 189 M N 4.203 123.801 119.600 -0.003 0.000 2.077 189 M HA 0.332 4.811 4.480 -0.001 0.000 0.348 189 M C -0.160 176.087 176.300 -0.089 0.000 1.252 189 M CA -0.332 54.932 55.300 -0.060 0.000 1.096 189 M CB 0.243 32.787 32.600 -0.094 0.000 1.568 189 M HN 0.750 nan 8.290 nan 0.000 0.456 190 D N 7.100 127.444 120.400 -0.093 0.000 2.487 190 D HA 0.033 4.673 4.640 -0.001 0.000 0.243 190 D C -1.789 174.426 176.300 -0.140 0.000 1.154 190 D CA -0.830 53.111 54.000 -0.098 0.000 0.876 190 D CB 1.305 42.048 40.800 -0.096 0.000 1.161 190 D HN 0.453 nan 8.370 nan 0.000 0.478 191 P HA 0.064 nan 4.420 nan 0.000 0.240 191 P C 0.577 177.821 177.300 -0.094 0.000 1.190 191 P CA 0.240 63.287 63.100 -0.088 0.000 0.781 191 P CB 0.410 32.085 31.700 -0.041 0.000 0.931 192 A N -0.253 122.502 122.820 -0.109 0.000 2.030 192 A HA 0.091 4.411 4.320 -0.001 0.000 0.215 192 A C 2.214 179.682 177.584 -0.193 0.000 1.164 192 A CA 0.451 52.418 52.037 -0.116 0.000 0.697 192 A CB -1.172 17.772 19.000 -0.093 0.000 0.827 192 A HN 0.074 nan 8.150 nan 0.000 0.457 193 L N -0.730 120.334 121.223 -0.266 0.000 2.044 193 L HA -0.129 4.211 4.340 -0.001 0.000 0.205 193 L C 3.112 179.634 176.870 -0.579 0.000 1.075 193 L CA 1.062 55.596 54.840 -0.511 0.000 0.747 193 L CB -0.549 41.251 42.059 -0.431 0.000 0.903 193 L HN 0.450 nan 8.230 nan 0.000 0.435 194 A N 0.238 122.860 122.820 -0.331 0.000 1.859 194 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 194 A C 2.497 180.064 177.584 -0.028 0.000 1.198 194 A CA 2.128 54.028 52.037 -0.229 0.000 0.629 194 A CB -0.956 17.864 19.000 -0.300 0.000 0.830 194 A HN 0.438 nan 8.150 nan 0.000 0.446 195 A N -1.185 121.615 122.820 -0.033 0.000 1.917 195 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 195 A C 2.236 179.847 177.584 0.045 0.000 1.182 195 A CA 2.017 54.068 52.037 0.024 0.000 0.633 195 A CB -0.664 18.331 19.000 -0.008 0.000 0.819 195 A HN 0.674 nan 8.150 nan 0.000 0.448 196 Q N -1.435 118.339 119.800 -0.044 0.000 2.030 196 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 196 Q C 1.975 178.044 176.000 0.115 0.000 0.986 196 Q CA 2.151 57.951 55.803 -0.006 0.000 0.843 196 Q CB -0.313 28.323 28.738 -0.171 0.000 0.904 196 Q HN 0.731 nan 8.270 nan 0.000 0.420 197 Y N 1.108 121.454 120.300 0.076 0.000 2.181 197 Y HA -0.171 4.379 4.550 -0.001 0.000 0.288 197 Y C 2.275 178.239 175.900 0.107 0.000 1.146 197 Y CA 1.325 59.473 58.100 0.080 0.000 1.164 197 Y CB -0.709 37.799 38.460 0.081 0.000 0.982 197 Y HN 0.269 nan 8.280 nan 0.000 0.515 198 E N -1.045 119.334 120.200 0.297 0.000 2.058 198 E HA -0.293 4.057 4.350 -0.001 0.000 0.194 198 E C 2.080 178.791 176.600 0.185 0.000 0.997 198 E CA 1.653 58.191 56.400 0.230 0.000 0.801 198 E CB -0.287 29.543 29.700 0.216 0.000 0.746 198 E HN 0.563 nan 8.360 nan 0.000 0.450 199 H N 0.885 120.011 119.070 0.093 0.000 2.353 199 H HA -0.111 4.444 4.556 -0.001 0.000 0.300 199 H C 1.450 176.817 175.328 0.064 0.000 1.090 199 H CA 1.911 57.997 56.048 0.062 0.000 1.327 199 H CB -0.148 29.638 29.762 0.040 0.000 1.383 199 H HN 0.057 nan 8.280 nan 0.000 0.508 200 D N 0.411 120.747 120.400 -0.107 0.000 2.172 200 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 200 D C 0.628 176.872 176.300 -0.093 0.000 0.999 200 D CA 1.247 55.173 54.000 -0.122 0.000 0.856 200 D CB -0.251 40.583 40.800 0.057 0.000 0.934 200 D HN 0.415 nan 8.370 nan 0.000 0.453 201 L N 0.869 122.081 121.223 -0.018 0.000 2.480 201 L HA 0.219 4.558 4.340 -0.001 0.000 0.243 201 L C 0.807 177.660 176.870 -0.027 0.000 1.315 201 L CA -0.053 54.776 54.840 -0.018 0.000 1.231 201 L CB -0.182 41.900 42.059 0.038 0.000 1.444 201 L HN -0.035 nan 8.230 nan 0.000 0.409 202 E N -0.446 119.710 120.200 -0.074 0.000 2.759 202 E HA 0.257 4.606 4.350 -0.001 0.000 0.220 202 E C 0.585 177.145 176.600 -0.068 0.000 0.974 202 E CA -0.288 56.080 56.400 -0.053 0.000 1.148 202 E CB 0.256 29.939 29.700 -0.028 0.000 1.059 202 E HN 0.223 nan 8.360 nan 0.000 0.493 203 V N 0.000 119.862 119.914 -0.087 0.000 2.409 203 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 203 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 203 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556