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 3f1e_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.891 174.900 -0.016 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 N N 1.205 119.891 118.700 -0.023 0.000 2.604 3 N HA 0.290 5.030 4.740 0.000 0.000 0.234 3 N C -0.100 175.373 175.510 -0.062 0.000 1.064 3 N CA -0.128 52.896 53.050 -0.044 0.000 1.202 3 N CB -0.219 38.239 38.487 -0.049 0.000 1.575 3 N HN 0.113 nan 8.380 nan 0.000 0.619 4 K N 1.442 121.792 120.400 -0.083 0.000 6.012 4 K HA -0.125 4.195 4.320 0.000 0.000 0.567 4 K C -0.445 176.077 176.600 -0.131 0.000 1.451 4 K CA 0.044 56.265 56.287 -0.110 0.000 1.465 4 K CB -1.289 31.180 32.500 -0.051 0.000 1.828 4 K HN 0.455 nan 8.250 nan 0.000 0.335 5 I N -0.121 120.333 120.570 -0.194 0.000 2.882 5 I HA 0.097 4.267 4.170 0.000 0.000 0.286 5 I C 0.715 176.750 176.117 -0.136 0.000 1.139 5 I CA -0.136 61.056 61.300 -0.179 0.000 1.379 5 I CB 0.337 38.180 38.000 -0.262 0.000 1.410 5 I HN 0.542 nan 8.210 nan 0.000 0.594 6 H N 6.568 125.506 119.070 -0.220 0.000 3.191 6 H HA 0.121 4.678 4.556 0.000 0.000 0.261 6 H C -1.494 173.690 175.328 -0.240 0.000 1.013 6 H CA -0.921 54.935 56.048 -0.320 0.000 1.457 6 H CB 0.591 30.155 29.762 -0.331 0.000 1.535 6 H HN 0.427 nan 8.280 nan 0.000 0.518 7 P HA -0.298 nan 4.420 nan 0.000 0.218 7 P C 1.402 178.763 177.300 0.102 0.000 1.152 7 P CA 1.123 64.281 63.100 0.097 0.000 0.857 7 P CB 0.334 32.074 31.700 0.067 0.000 0.787 8 I N 0.553 121.164 120.570 0.069 0.000 2.058 8 I HA -0.160 4.010 4.170 0.000 0.000 0.235 8 I C 2.811 178.839 176.117 -0.149 0.000 1.053 8 I CA 2.142 63.386 61.300 -0.094 0.000 1.313 8 I CB -2.430 35.401 38.000 -0.281 0.000 1.039 8 I HN 0.036 nan 8.210 nan 0.000 0.396 9 G N 0.017 108.682 108.800 -0.225 0.000 2.517 9 G HA2 -0.319 3.641 3.960 0.000 0.000 0.222 9 G HA3 -0.319 3.641 3.960 0.000 0.000 0.222 9 G C 1.638 176.538 174.900 0.001 0.000 1.109 9 G CA 0.507 45.505 45.100 -0.169 0.000 0.746 9 G HN 0.282 nan 8.290 nan 0.000 0.576 10 F N 1.647 121.521 119.950 -0.126 0.000 2.206 10 F HA 0.139 4.666 4.527 0.000 0.000 0.298 10 F C 1.747 177.499 175.800 -0.080 0.000 1.090 10 F CA 0.447 58.395 58.000 -0.086 0.000 1.323 10 F CB 0.165 39.127 39.000 -0.064 0.000 1.028 10 F HN -0.007 nan 8.300 nan 0.000 0.492 11 R N 0.868 121.309 120.500 -0.100 0.000 3.179 11 R HA 0.162 4.502 4.340 0.000 0.000 0.317 11 R C 1.569 177.757 176.300 -0.186 0.000 1.331 11 R CA -0.074 55.909 56.100 -0.196 0.000 1.184 11 R CB -0.462 29.754 30.300 -0.140 0.000 1.408 11 R HN 0.323 nan 8.270 nan 0.000 0.598 12 L N -0.236 120.860 121.223 -0.211 0.000 2.068 12 L HA 0.034 4.374 4.340 0.000 0.000 0.204 12 L C 1.695 178.398 176.870 -0.278 0.000 1.076 12 L CA 1.767 56.390 54.840 -0.362 0.000 0.753 12 L CB -0.693 41.105 42.059 -0.435 0.000 0.910 12 L HN 0.363 nan 8.230 nan 0.000 0.439 13 G N -0.437 108.291 108.800 -0.121 0.000 3.094 13 G HA2 0.119 4.079 3.960 0.000 0.000 0.208 13 G HA3 0.119 4.079 3.960 0.000 0.000 0.208 13 G C 0.501 175.396 174.900 -0.008 0.000 1.189 13 G CA 0.175 45.275 45.100 -0.001 0.000 0.856 13 G HN 0.314 nan 8.290 nan 0.000 0.510 14 I N -3.637 116.901 120.570 -0.053 0.000 3.266 14 I HA 0.215 4.385 4.170 0.000 0.000 0.317 14 I C 1.255 177.339 176.117 -0.055 0.000 1.352 14 I CA -0.015 61.260 61.300 -0.041 0.000 0.908 14 I CB 0.583 38.542 38.000 -0.068 0.000 1.302 14 I HN 0.181 nan 8.210 nan 0.000 0.507 15 T N 1.443 115.975 114.554 -0.036 0.000 13.084 15 T HA -0.347 4.003 4.350 0.000 0.000 0.413 15 T C 0.436 175.113 174.700 -0.038 0.000 1.448 15 T CA 2.108 64.189 62.100 -0.033 0.000 2.331 15 T CB -0.987 67.858 68.868 -0.038 0.000 2.773 15 T HN 0.779 nan 8.240 nan 0.000 0.614 16 R N 3.980 124.437 120.500 -0.071 0.000 2.296 16 R HA 0.309 4.649 4.340 0.000 0.000 0.323 16 R C -0.691 175.531 176.300 -0.130 0.000 1.067 16 R CA 0.025 56.073 56.100 -0.087 0.000 0.946 16 R CB 0.063 30.299 30.300 -0.106 0.000 0.991 16 R HN 0.371 nan 8.270 nan 0.000 0.448 17 D N 2.900 123.281 120.400 -0.031 0.000 2.383 17 D HA 0.096 4.736 4.640 0.000 0.000 0.248 17 D C -0.032 176.305 176.300 0.062 0.000 1.170 17 D CA -0.130 53.922 54.000 0.088 0.000 0.977 17 D CB 0.449 41.372 40.800 0.205 0.000 1.120 17 D HN 0.463 nan 8.370 nan 0.000 0.481 18 W N 1.516 122.801 121.300 -0.026 0.000 2.505 18 W HA -0.029 4.631 4.660 0.000 0.000 0.332 18 W C 1.358 177.873 176.519 -0.007 0.000 1.434 18 W CA -0.116 57.208 57.345 -0.035 0.000 1.320 18 W CB 0.166 29.584 29.460 -0.070 0.000 1.363 18 W HN 0.514 nan 8.180 nan 0.000 0.565 19 E N 2.009 122.293 120.200 0.140 0.000 2.058 19 E HA -0.172 4.178 4.350 0.000 0.000 0.194 19 E C 0.863 177.572 176.600 0.181 0.000 0.997 19 E CA 1.038 57.518 56.400 0.133 0.000 0.801 19 E CB 0.103 29.855 29.700 0.088 0.000 0.746 19 E HN 0.082 nan 8.360 nan 0.000 0.450 20 S N -0.061 115.756 115.700 0.194 0.000 2.429 20 S HA 0.327 4.797 4.470 0.000 0.000 0.302 20 S C -0.917 173.744 174.600 0.102 0.000 1.115 20 S CA -0.800 57.530 58.200 0.216 0.000 1.095 20 S CB 0.324 63.677 63.200 0.255 0.000 0.987 20 S HN 0.171 nan 8.310 nan 0.000 0.474 21 R N 4.788 125.352 120.500 0.108 0.000 2.518 21 R HA 0.640 4.980 4.340 0.000 0.000 0.296 21 R C -0.263 176.049 176.300 0.021 0.000 1.080 21 R CA -0.877 55.165 56.100 -0.096 0.000 0.922 21 R CB 0.589 30.901 30.300 0.020 0.000 1.184 21 R HN 0.681 nan 8.270 nan 0.000 0.445 22 W N 1.303 122.543 121.300 -0.099 0.000 4.080 22 W HA 0.503 5.163 4.660 0.000 0.000 0.386 22 W C -1.496 175.010 176.519 -0.021 0.000 2.473 22 W CA -1.030 56.278 57.345 -0.062 0.000 1.272 22 W CB 0.380 29.804 29.460 -0.061 0.000 1.755 22 W HN 0.436 nan 8.180 nan 0.000 0.585 23 Y N 0.777 121.290 120.300 0.356 0.000 2.620 23 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 23 Y C -0.672 175.408 175.900 0.300 0.000 1.173 23 Y CA -0.149 58.030 58.100 0.133 0.000 1.076 23 Y CB 1.061 39.537 38.460 0.028 0.000 1.336 23 Y HN 0.888 nan 8.280 nan 0.000 0.459 24 A N 1.946 124.457 122.820 -0.515 0.000 3.963 24 A HA 0.930 5.250 4.320 0.000 0.000 0.283 24 A C -0.964 176.394 177.584 -0.375 0.000 1.085 24 A CA -0.266 51.670 52.037 -0.169 0.000 0.591 24 A CB 0.601 19.684 19.000 0.140 0.000 1.632 24 A HN 1.627 nan 8.150 nan 0.000 0.761 25 G N -1.048 107.726 108.800 -0.043 0.000 2.788 25 G HA2 0.524 4.484 3.960 0.000 0.000 0.293 25 G HA3 0.524 4.484 3.960 0.000 0.000 0.293 25 G C -0.738 174.203 174.900 0.068 0.000 1.392 25 G CA -0.104 44.994 45.100 -0.002 0.000 0.810 25 G HN 1.021 nan 8.290 nan 0.000 0.508 26 K N -0.189 120.240 120.400 0.049 0.000 3.414 26 K HA 0.122 4.443 4.320 0.000 0.000 0.297 26 K C 0.655 177.296 176.600 0.067 0.000 0.885 26 K CA 0.762 57.077 56.287 0.047 0.000 1.051 26 K CB -0.426 32.091 32.500 0.028 0.000 1.158 26 K HN 0.643 nan 8.250 nan 0.000 0.365 27 K N -1.657 118.805 120.400 0.103 0.000 2.325 27 K HA -0.033 4.287 4.320 0.000 0.000 0.139 27 K C 0.963 177.670 176.600 0.179 0.000 2.050 27 K CA -0.461 55.897 56.287 0.118 0.000 1.231 27 K CB -0.250 32.295 32.500 0.075 0.000 2.204 27 K HN -0.006 nan 8.250 nan 0.000 0.512 28 Q N 0.397 120.300 119.800 0.172 0.000 2.287 28 Q HA 0.068 4.408 4.340 0.000 0.000 0.201 28 Q C 1.730 177.901 176.000 0.285 0.000 0.946 28 Q CA 0.822 56.735 55.803 0.184 0.000 0.868 28 Q CB -0.394 28.404 28.738 0.100 0.000 0.967 28 Q HN 0.255 nan 8.270 nan 0.000 0.516 29 Y N 2.798 123.202 120.300 0.174 0.000 2.132 29 Y HA -0.324 4.226 4.550 0.000 0.000 0.280 29 Y C 2.520 178.548 175.900 0.213 0.000 1.193 29 Y CA 2.143 60.391 58.100 0.247 0.000 1.157 29 Y CB -0.184 38.323 38.460 0.077 0.000 0.966 29 Y HN 0.047 nan 8.280 nan 0.000 0.511 30 R N -1.188 119.528 120.500 0.360 0.000 2.073 30 R HA -0.182 4.158 4.340 0.000 0.000 0.234 30 R C 2.253 178.565 176.300 0.020 0.000 1.134 30 R CA 1.980 58.156 56.100 0.127 0.000 0.952 30 R CB -0.362 29.905 30.300 -0.054 0.000 0.850 30 R HN 0.520 nan 8.270 nan 0.000 0.433 31 H N 0.084 119.232 119.070 0.130 0.000 2.329 31 H HA -0.019 4.537 4.556 0.000 0.000 0.306 31 H C 2.308 177.661 175.328 0.043 0.000 1.062 31 H CA 1.400 57.489 56.048 0.068 0.000 1.364 31 H CB -0.138 29.641 29.762 0.027 0.000 1.409 31 H HN 0.188 nan 8.280 nan 0.000 0.519 32 L N 0.773 122.070 121.223 0.124 0.000 2.051 32 L HA -0.240 4.100 4.340 0.000 0.000 0.214 32 L C 2.731 179.624 176.870 0.039 0.000 1.076 32 L CA 1.039 55.793 54.840 -0.143 0.000 0.758 32 L CB -0.651 41.049 42.059 -0.598 0.000 0.890 32 L HN 0.166 nan 8.230 nan 0.000 0.433 33 L N 0.125 121.544 121.223 0.326 0.000 1.994 33 L HA -0.191 4.149 4.340 0.000 0.000 0.208 33 L C 2.404 179.395 176.870 0.202 0.000 1.071 33 L CA 1.526 56.591 54.840 0.375 0.000 0.745 33 L CB -0.677 41.642 42.059 0.434 0.000 0.892 33 L HN 0.126 nan 8.230 nan 0.000 0.431 34 L N -0.594 120.713 121.223 0.139 0.000 2.021 34 L HA -0.261 4.079 4.340 0.000 0.000 0.215 34 L C 2.587 179.502 176.870 0.074 0.000 1.074 34 L CA 1.813 56.701 54.840 0.080 0.000 0.760 34 L CB -0.420 41.657 42.059 0.030 0.000 0.889 34 L HN 0.404 nan 8.230 nan 0.000 0.433 35 E N -0.386 119.854 120.200 0.066 0.000 2.028 35 E HA -0.238 4.112 4.350 0.000 0.000 0.191 35 E C 1.904 178.526 176.600 0.037 0.000 0.988 35 E CA 1.181 57.603 56.400 0.036 0.000 0.799 35 E CB -0.811 28.890 29.700 0.003 0.000 0.755 35 E HN 0.496 nan 8.360 nan 0.000 0.447 36 D N 0.729 121.153 120.400 0.041 0.000 2.157 36 D HA -0.213 4.428 4.640 0.000 0.000 0.191 36 D C 2.000 178.359 176.300 0.099 0.000 1.004 36 D CA 1.506 55.551 54.000 0.075 0.000 0.854 36 D CB 0.011 40.923 40.800 0.186 0.000 0.936 36 D HN 0.038 nan 8.370 nan 0.000 0.446 37 Q N 0.429 120.295 119.800 0.109 0.000 1.975 37 Q HA -0.153 4.187 4.340 0.000 0.000 0.205 37 Q C 2.271 178.313 176.000 0.070 0.000 0.990 37 Q CA 2.185 58.046 55.803 0.096 0.000 0.845 37 Q CB -0.237 28.557 28.738 0.092 0.000 0.913 37 Q HN 0.436 nan 8.270 nan 0.000 0.420 38 R N -0.263 120.271 120.500 0.056 0.000 2.159 38 R HA -0.112 4.228 4.340 0.000 0.000 0.237 38 R C 2.196 178.520 176.300 0.039 0.000 1.131 38 R CA 1.683 57.809 56.100 0.043 0.000 0.982 38 R CB -0.843 29.478 30.300 0.036 0.000 0.868 38 R HN 0.298 nan 8.270 nan 0.000 0.453 39 I N 1.333 121.926 120.570 0.039 0.000 2.179 39 I HA -0.217 3.953 4.170 0.000 0.000 0.242 39 I C 2.495 178.638 176.117 0.043 0.000 1.088 39 I CA 1.474 62.794 61.300 0.033 0.000 1.357 39 I CB -0.322 37.694 38.000 0.025 0.000 1.051 39 I HN 0.125 nan 8.210 nan 0.000 0.409 40 R N 0.951 121.486 120.500 0.058 0.000 2.120 40 R HA -0.082 4.258 4.340 0.000 0.000 0.234 40 R C 2.443 178.777 176.300 0.057 0.000 1.123 40 R CA 1.341 57.480 56.100 0.066 0.000 0.975 40 R CB -0.778 29.571 30.300 0.082 0.000 0.866 40 R HN 0.475 nan 8.270 nan 0.000 0.446 41 G N 1.823 110.654 108.800 0.050 0.000 2.433 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 41 G C 1.388 176.309 174.900 0.035 0.000 1.186 41 G CA 0.496 45.620 45.100 0.041 0.000 0.779 41 G HN 0.224 nan 8.290 nan 0.000 0.543 42 L N 0.447 121.690 121.223 0.033 0.000 2.079 42 L HA 0.020 4.360 4.340 0.000 0.000 0.210 42 L C 2.559 179.450 176.870 0.036 0.000 1.081 42 L CA 1.449 56.306 54.840 0.030 0.000 0.752 42 L CB -0.231 41.843 42.059 0.025 0.000 0.896 42 L HN 0.206 nan 8.230 nan 0.000 0.433 43 L N -1.061 120.187 121.223 0.042 0.000 2.156 43 L HA -0.078 4.262 4.340 0.000 0.000 0.208 43 L C 2.623 179.533 176.870 0.066 0.000 1.095 43 L CA 0.632 55.502 54.840 0.049 0.000 0.770 43 L CB -0.689 41.400 42.059 0.049 0.000 0.914 43 L HN 0.301 nan 8.230 nan 0.000 0.439 44 E N 0.625 120.862 120.200 0.062 0.000 2.038 44 E HA -0.244 4.106 4.350 0.000 0.000 0.195 44 E C 1.783 178.427 176.600 0.073 0.000 1.000 44 E CA 1.175 57.615 56.400 0.067 0.000 0.803 44 E CB -0.059 29.661 29.700 0.034 0.000 0.750 44 E HN 0.333 nan 8.360 nan 0.000 0.448 45 K N 1.411 121.839 120.400 0.047 0.000 1.994 45 K HA -0.176 4.144 4.320 0.000 0.000 0.229 45 K C 0.372 177.020 176.600 0.080 0.000 1.007 45 K CA 1.476 57.791 56.287 0.047 0.000 1.072 45 K CB -0.164 32.355 32.500 0.031 0.000 0.735 45 K HN -0.047 nan 8.250 nan 0.000 0.461 46 E N 0.790 121.026 120.200 0.059 0.000 1.791 46 E HA 0.119 4.469 4.350 0.000 0.000 0.263 46 E C -0.266 176.368 176.600 0.056 0.000 1.213 46 E CA 0.097 56.530 56.400 0.055 0.000 0.991 46 E CB 0.419 30.139 29.700 0.034 0.000 1.068 46 E HN 0.335 nan 8.360 nan 0.000 0.417 47 L N 1.759 123.028 121.223 0.076 0.000 3.148 47 L HA -0.113 4.227 4.340 0.000 0.000 0.392 47 L C 0.912 177.824 176.870 0.070 0.000 1.028 47 L CA 0.349 55.224 54.840 0.058 0.000 1.794 47 L CB -0.830 41.262 42.059 0.056 0.000 2.507 47 L HN 0.503 nan 8.230 nan 0.000 0.517 48 Y N 1.224 121.527 120.300 0.006 0.000 2.384 48 Y HA -0.099 4.451 4.550 0.000 0.000 0.289 48 Y C 1.878 177.778 175.900 0.001 0.000 1.152 48 Y CA 1.899 60.001 58.100 0.003 0.000 1.258 48 Y CB -0.366 38.093 38.460 -0.003 0.000 0.979 48 Y HN 0.241 nan 8.280 nan 0.000 0.549 49 S N 0.051 115.618 115.700 -0.222 0.000 2.626 49 S HA 0.030 4.500 4.470 0.000 0.000 0.245 49 S C 1.530 175.962 174.600 -0.281 0.000 0.973 49 S CA 0.702 58.722 58.200 -0.300 0.000 0.959 49 S CB -0.453 62.696 63.200 -0.085 0.000 0.762 49 S HN 0.645 nan 8.310 nan 0.000 0.539 50 A N 0.031 122.694 122.820 -0.261 0.000 2.474 50 A HA 0.642 4.962 4.320 0.000 0.000 0.221 50 A C 1.157 178.654 177.584 -0.145 0.000 1.298 50 A CA 0.224 52.167 52.037 -0.157 0.000 1.008 50 A CB 0.280 19.232 19.000 -0.080 0.000 1.217 50 A HN 1.005 nan 8.150 nan 0.000 0.553 51 G N -0.062 108.621 108.800 -0.194 0.000 2.327 51 G HA2 0.013 3.974 3.960 0.000 0.000 0.159 51 G HA3 0.013 3.974 3.960 0.000 0.000 0.159 51 G C -0.211 174.687 174.900 -0.002 0.000 1.056 51 G CA -0.105 44.939 45.100 -0.095 0.000 0.751 51 G HN 1.170 nan 8.290 nan 0.000 0.488 52 L N 1.107 122.350 121.223 0.034 0.000 2.600 52 L HA 0.711 5.051 4.340 0.000 0.000 0.278 52 L C 1.136 178.075 176.870 0.114 0.000 1.139 52 L CA 1.105 56.000 54.840 0.091 0.000 0.933 52 L CB 0.077 42.209 42.059 0.121 0.000 1.266 52 L HN 0.653 nan 8.230 nan 0.000 0.471 53 A N 6.020 128.900 122.820 0.099 0.000 2.250 53 A HA 0.293 4.613 4.320 0.000 0.000 0.222 53 A C 1.097 178.739 177.584 0.097 0.000 1.768 53 A CA 0.028 52.117 52.037 0.086 0.000 0.660 53 A CB -0.172 18.863 19.000 0.057 0.000 1.318 53 A HN 0.662 nan 8.150 nan 0.000 0.527 54 R N -0.810 119.751 120.500 0.102 0.000 2.560 54 R HA 0.464 4.804 4.340 0.000 0.000 0.270 54 R C -1.454 174.993 176.300 0.245 0.000 1.074 54 R CA 0.129 56.302 56.100 0.121 0.000 1.140 54 R CB 1.257 31.538 30.300 -0.032 0.000 1.073 54 R HN 0.399 nan 8.270 nan 0.000 0.527 55 V N 3.563 123.604 119.914 0.212 0.000 2.629 55 V HA 0.175 4.295 4.120 0.000 0.000 0.263 55 V C -1.345 174.858 176.094 0.181 0.000 0.959 55 V CA -0.574 61.840 62.300 0.191 0.000 0.869 55 V CB 1.196 33.095 31.823 0.127 0.000 1.060 55 V HN 0.853 nan 8.190 nan 0.000 0.474 56 D N 4.815 125.350 120.400 0.226 0.000 2.339 56 D HA 0.552 5.192 4.640 0.000 0.000 0.245 56 D C -0.410 175.982 176.300 0.154 0.000 1.115 56 D CA 0.014 54.136 54.000 0.204 0.000 0.917 56 D CB 0.870 41.830 40.800 0.267 0.000 1.192 56 D HN 0.435 nan 8.370 nan 0.000 0.428 57 I N 1.830 122.507 120.570 0.177 0.000 2.827 57 I HA 0.340 4.510 4.170 0.000 0.000 0.298 57 I C -0.704 175.560 176.117 0.244 0.000 1.235 57 I CA -0.552 60.857 61.300 0.182 0.000 1.021 57 I CB 1.970 40.097 38.000 0.213 0.000 1.259 57 I HN 0.516 nan 8.210 nan 0.000 0.427 58 E N 4.192 124.498 120.200 0.177 0.000 2.331 58 E HA 0.715 5.065 4.350 0.000 0.000 0.275 58 E C -1.123 175.496 176.600 0.031 0.000 0.895 58 E CA -0.759 55.755 56.400 0.190 0.000 0.753 58 E CB 3.393 33.165 29.700 0.121 0.000 1.216 58 E HN 0.447 nan 8.360 nan 0.000 0.434 59 R N 0.690 121.200 120.500 0.017 0.000 2.781 59 R HA 0.839 5.179 4.340 0.000 0.000 0.268 59 R C -0.576 175.715 176.300 -0.013 0.000 1.047 59 R CA -0.276 55.713 56.100 -0.185 0.000 0.925 59 R CB 1.709 31.590 30.300 -0.698 0.000 1.246 59 R HN 0.553 nan 8.270 nan 0.000 0.456 60 A N -0.330 122.452 122.820 -0.063 0.000 3.381 60 A HA 0.420 4.740 4.320 0.000 0.000 0.198 60 A C -1.174 176.408 177.584 -0.004 0.000 1.370 60 A CA 0.553 52.610 52.037 0.033 0.000 1.349 60 A CB -0.133 18.899 19.000 0.053 0.000 1.095 60 A HN 0.711 nan 8.150 nan 0.000 0.475 61 A N -0.168 122.634 122.820 -0.031 0.000 3.158 61 A HA 0.571 4.891 4.320 0.000 0.000 0.302 61 A C -0.071 177.485 177.584 -0.048 0.000 1.162 61 A CA 0.836 52.854 52.037 -0.033 0.000 0.824 61 A CB -0.298 18.696 19.000 -0.011 0.000 1.322 61 A HN 0.753 nan 8.150 nan 0.000 0.510 62 D N 0.196 120.552 120.400 -0.073 0.000 2.880 62 D HA -0.189 4.451 4.640 0.000 0.000 0.198 62 D C 0.429 176.690 176.300 -0.066 0.000 1.059 62 D CA 2.008 55.965 54.000 -0.072 0.000 1.019 62 D CB -0.670 40.099 40.800 -0.052 0.000 1.112 62 D HN 0.863 nan 8.370 nan 0.000 0.424 63 N N 0.632 119.296 118.700 -0.061 0.000 2.520 63 N HA 0.293 5.033 4.740 0.000 0.000 0.273 63 N C -0.588 174.879 175.510 -0.072 0.000 1.155 63 N CA -0.071 52.949 53.050 -0.050 0.000 0.967 63 N CB 1.850 40.320 38.487 -0.030 0.000 1.092 63 N HN 0.018 nan 8.380 nan 0.000 0.457 64 V N 0.485 120.365 119.914 -0.058 0.000 2.559 64 V HA 0.421 4.541 4.120 0.000 0.000 0.289 64 V C -0.106 175.970 176.094 -0.031 0.000 1.036 64 V CA -0.957 61.304 62.300 -0.066 0.000 0.887 64 V CB 1.042 32.816 31.823 -0.083 0.000 1.022 64 V HN 1.004 nan 8.190 nan 0.000 0.442 65 A N 3.921 126.737 122.820 -0.008 0.000 2.322 65 A HA 0.787 5.107 4.320 0.000 0.000 0.269 65 A C 0.200 177.793 177.584 0.016 0.000 1.094 65 A CA -0.220 51.823 52.037 0.010 0.000 0.807 65 A CB 1.197 20.217 19.000 0.034 0.000 1.047 65 A HN 1.199 nan 8.150 nan 0.000 0.487 66 V N 1.187 121.105 119.914 0.006 0.000 3.187 66 V HA 0.069 4.189 4.120 0.000 0.000 0.402 66 V C 0.162 176.244 176.094 -0.019 0.000 1.457 66 V CA -0.188 62.117 62.300 0.007 0.000 1.409 66 V CB -0.260 31.562 31.823 -0.002 0.000 1.218 66 V HN 0.830 nan 8.190 nan 0.000 0.595 67 T N 2.004 116.535 114.554 -0.038 0.000 2.736 67 T HA 0.195 4.545 4.350 0.000 0.000 0.275 67 T C 0.143 174.707 174.700 -0.228 0.000 0.962 67 T CA 0.621 62.634 62.100 -0.146 0.000 1.214 67 T CB 0.840 69.610 68.868 -0.163 0.000 0.904 67 T HN 0.149 nan 8.240 nan 0.000 0.529 68 V N 6.372 126.164 119.914 -0.203 0.000 2.333 68 V HA 0.174 4.294 4.120 0.000 0.000 0.274 68 V C 0.427 176.418 176.094 -0.172 0.000 1.028 68 V CA -0.895 61.333 62.300 -0.120 0.000 0.851 68 V CB 0.327 32.136 31.823 -0.023 0.000 1.000 68 V HN 0.847 nan 8.190 nan 0.000 0.456 69 H N 4.203 123.291 119.070 0.030 0.000 2.620 69 H HA 0.541 5.097 4.556 0.000 0.000 0.313 69 H C -0.553 174.786 175.328 0.018 0.000 1.075 69 H CA -0.346 55.715 56.048 0.023 0.000 1.397 69 H CB 1.676 31.453 29.762 0.025 0.000 1.446 69 H HN 0.363 nan 8.280 nan 0.000 0.493 70 V N 1.395 121.370 119.914 0.101 0.000 2.962 70 V HA 0.262 4.382 4.120 0.000 0.000 0.313 70 V C 0.901 177.016 176.094 0.034 0.000 1.099 70 V CA -0.594 61.738 62.300 0.052 0.000 0.971 70 V CB 1.831 33.664 31.823 0.017 0.000 1.028 70 V HN 0.904 nan 8.190 nan 0.000 0.430 71 A N 2.410 125.237 122.820 0.013 0.000 2.067 71 A HA 0.106 4.426 4.320 0.000 0.000 0.217 71 A C 1.099 178.676 177.584 -0.012 0.000 1.156 71 A CA 1.003 53.040 52.037 0.001 0.000 0.683 71 A CB -0.010 18.983 19.000 -0.011 0.000 0.808 71 A HN 0.674 nan 8.150 nan 0.000 0.455 72 K N 0.290 120.677 120.400 -0.021 0.000 2.687 72 K HA 0.272 4.592 4.320 0.000 0.000 0.197 72 K C -2.336 174.251 176.600 -0.022 0.000 1.049 72 K CA -1.803 54.468 56.287 -0.026 0.000 1.030 72 K CB 1.490 33.965 32.500 -0.041 0.000 1.261 72 K HN -0.002 nan 8.250 nan 0.000 0.565 73 P HA -0.124 nan 4.420 nan 0.000 0.220 73 P C 1.255 178.546 177.300 -0.015 0.000 1.148 73 P CA 1.163 64.256 63.100 -0.012 0.000 0.803 73 P CB 0.257 31.953 31.700 -0.008 0.000 0.782 74 G N 0.587 109.377 108.800 -0.016 0.000 2.469 74 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 74 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 74 G C 1.605 176.494 174.900 -0.018 0.000 1.136 74 G CA 0.849 45.940 45.100 -0.016 0.000 0.759 74 G HN 0.236 nan 8.290 nan 0.000 0.562 75 V N 0.873 120.773 119.914 -0.023 0.000 3.041 75 V HA -0.078 4.042 4.120 0.000 0.000 0.260 75 V C 2.828 178.911 176.094 -0.019 0.000 1.105 75 V CA 1.429 63.714 62.300 -0.025 0.000 1.125 75 V CB 0.250 32.050 31.823 -0.038 0.000 0.730 75 V HN 0.425 nan 8.190 nan 0.000 0.479 76 V N -2.505 117.399 119.914 -0.017 0.000 3.506 76 V HA 0.167 4.287 4.120 0.000 0.000 0.263 76 V C 1.705 177.792 176.094 -0.012 0.000 1.203 76 V CA 1.161 63.453 62.300 -0.012 0.000 1.133 76 V CB -0.141 31.674 31.823 -0.013 0.000 0.802 76 V HN 0.413 nan 8.190 nan 0.000 0.459 77 I N 0.601 121.163 120.570 -0.012 0.000 2.947 77 I HA 0.571 4.741 4.170 0.000 0.000 0.263 77 I C 1.820 177.932 176.117 -0.010 0.000 1.130 77 I CA 0.988 62.281 61.300 -0.011 0.000 1.448 77 I CB -0.189 37.804 38.000 -0.011 0.000 1.222 77 I HN 0.525 nan 8.210 nan 0.000 0.453 78 G N 2.359 111.153 108.800 -0.010 0.000 2.662 78 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 78 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 78 G C 0.764 175.658 174.900 -0.009 0.000 1.212 78 G CA 0.204 45.299 45.100 -0.009 0.000 0.968 78 G HN 0.230 nan 8.290 nan 0.000 0.576 79 R N 1.731 122.226 120.500 -0.007 0.000 2.250 79 R HA 0.423 4.763 4.340 0.000 0.000 0.194 79 R C 1.747 178.043 176.300 -0.006 0.000 0.927 79 R CA 1.893 57.989 56.100 -0.007 0.000 1.052 79 R CB 0.253 30.549 30.300 -0.006 0.000 1.055 79 R HN 1.975 nan 8.270 nan 0.000 0.537 80 G N -0.889 107.907 108.800 -0.007 0.000 4.469 80 G HA2 0.198 4.158 3.960 0.000 0.000 0.183 80 G HA3 0.198 4.158 3.960 0.000 0.000 0.183 80 G C 0.312 175.208 174.900 -0.007 0.000 0.797 80 G CA 0.027 45.123 45.100 -0.006 0.000 0.770 80 G HN 0.594 nan 8.290 nan 0.000 0.484 81 G N 0.121 108.917 108.800 -0.007 0.000 3.669 81 G HA2 0.362 4.322 3.960 0.000 0.000 0.230 81 G HA3 0.362 4.322 3.960 0.000 0.000 0.230 81 G C -0.084 174.812 174.900 -0.006 0.000 2.671 81 G CA 0.530 45.626 45.100 -0.007 0.000 0.975 81 G HN 0.201 nan 8.290 nan 0.000 0.448 82 E N -0.385 119.811 120.200 -0.006 0.000 3.249 82 E HA 0.250 4.600 4.350 0.000 0.000 0.184 82 E C 2.008 178.605 176.600 -0.005 0.000 1.163 82 E CA 0.087 56.484 56.400 -0.005 0.000 1.353 82 E CB -0.142 29.556 29.700 -0.005 0.000 1.466 82 E HN 0.080 nan 8.360 nan 0.000 0.502 83 R N 1.406 121.903 120.500 -0.006 0.000 2.091 83 R HA -0.087 4.253 4.340 0.000 0.000 0.238 83 R C 2.076 178.373 176.300 -0.006 0.000 1.136 83 R CA 1.314 57.411 56.100 -0.005 0.000 0.959 83 R CB -0.813 29.483 30.300 -0.007 0.000 0.856 83 R HN 0.314 nan 8.270 nan 0.000 0.437 84 I N 0.237 120.803 120.570 -0.007 0.000 2.179 84 I HA -0.140 4.030 4.170 0.000 0.000 0.242 84 I C 1.901 178.013 176.117 -0.008 0.000 1.088 84 I CA 1.633 62.928 61.300 -0.009 0.000 1.357 84 I CB -0.295 37.698 38.000 -0.011 0.000 1.051 84 I HN 0.061 nan 8.210 nan 0.000 0.409 85 R N 0.265 120.761 120.500 -0.007 0.000 2.073 85 R HA -0.057 4.283 4.340 0.000 0.000 0.229 85 R C 2.399 178.696 176.300 -0.005 0.000 1.120 85 R CA 1.768 57.864 56.100 -0.007 0.000 0.967 85 R CB -0.930 29.366 30.300 -0.007 0.000 0.862 85 R HN 0.503 nan 8.270 nan 0.000 0.436 86 V N -0.731 119.180 119.914 -0.004 0.000 2.380 86 V HA -0.249 3.871 4.120 0.000 0.000 0.251 86 V C 1.875 177.968 176.094 -0.002 0.000 1.063 86 V CA 1.804 64.102 62.300 -0.003 0.000 1.055 86 V CB -0.775 31.047 31.823 -0.001 0.000 0.657 86 V HN 0.196 nan 8.190 nan 0.000 0.455 87 L N -0.294 120.928 121.223 -0.002 0.000 2.027 87 L HA -0.062 4.278 4.340 0.000 0.000 0.206 87 L C 3.087 179.956 176.870 -0.003 0.000 1.074 87 L CA 2.003 56.843 54.840 -0.000 0.000 0.745 87 L CB -0.667 41.393 42.059 0.001 0.000 0.898 87 L HN 0.193 nan 8.230 nan 0.000 0.433 88 R N 0.002 120.499 120.500 -0.005 0.000 2.113 88 R HA -0.259 4.081 4.340 0.000 0.000 0.244 88 R C 2.165 178.460 176.300 -0.008 0.000 1.142 88 R CA 1.903 57.998 56.100 -0.008 0.000 0.953 88 R CB -0.472 29.822 30.300 -0.010 0.000 0.860 88 R HN 0.323 nan 8.270 nan 0.000 0.438 89 E N 1.399 121.595 120.200 -0.006 0.000 2.000 89 E HA -0.214 4.137 4.350 0.000 0.000 0.199 89 E C 1.762 178.359 176.600 -0.005 0.000 1.011 89 E CA 1.782 58.178 56.400 -0.006 0.000 0.836 89 E CB -0.186 29.511 29.700 -0.005 0.000 0.778 89 E HN 0.149 nan 8.360 nan 0.000 0.462 90 E N 0.601 120.800 120.200 -0.002 0.000 2.219 90 E HA -0.193 4.157 4.350 0.000 0.000 0.198 90 E C 2.270 178.870 176.600 -0.001 0.000 0.998 90 E CA 0.843 57.242 56.400 -0.000 0.000 0.818 90 E CB -0.550 29.151 29.700 0.002 0.000 0.741 90 E HN 0.424 nan 8.360 nan 0.000 0.477 91 L N 0.385 121.607 121.223 -0.002 0.000 1.961 91 L HA -0.121 4.219 4.340 0.000 0.000 0.209 91 L C 2.241 179.107 176.870 -0.008 0.000 1.075 91 L CA 1.668 56.506 54.840 -0.003 0.000 0.749 91 L CB -0.347 41.709 42.059 -0.004 0.000 0.890 91 L HN 0.114 nan 8.230 nan 0.000 0.433 92 A N -0.674 122.139 122.820 -0.011 0.000 2.121 92 A HA -0.221 4.099 4.320 0.000 0.000 0.218 92 A C 2.193 179.769 177.584 -0.012 0.000 1.154 92 A CA 1.377 53.405 52.037 -0.015 0.000 0.679 92 A CB -0.535 18.454 19.000 -0.018 0.000 0.795 92 A HN 0.488 nan 8.150 nan 0.000 0.458 93 K N -0.312 120.082 120.400 -0.009 0.000 2.585 93 K HA 0.011 4.331 4.320 0.000 0.000 0.194 93 K C 0.650 177.247 176.600 -0.006 0.000 1.037 93 K CA 0.987 57.270 56.287 -0.007 0.000 0.964 93 K CB -0.182 32.316 32.500 -0.004 0.000 0.787 93 K HN 0.558 nan 8.250 nan 0.000 0.488 94 L N -1.159 120.060 121.223 -0.006 0.000 3.284 94 L HA 0.164 4.504 4.340 0.000 0.000 0.294 94 L C -0.209 176.657 176.870 -0.007 0.000 1.183 94 L CA -0.354 54.483 54.840 -0.004 0.000 1.056 94 L CB 1.274 43.333 42.059 0.000 0.000 1.513 94 L HN -0.095 nan 8.230 nan 0.000 0.601 95 T N -0.100 114.446 114.554 -0.013 0.000 2.855 95 T HA 0.452 4.802 4.350 0.000 0.000 0.281 95 T C 0.817 175.501 174.700 -0.026 0.000 1.007 95 T CA -0.319 61.768 62.100 -0.022 0.000 1.009 95 T CB 2.060 70.910 68.868 -0.029 0.000 0.983 95 T HN 0.141 nan 8.240 nan 0.000 0.455 96 G N 2.535 111.316 108.800 -0.031 0.000 3.530 96 G HA2 0.308 4.268 3.960 0.000 0.000 0.269 96 G HA3 0.308 4.268 3.960 0.000 0.000 0.269 96 G C 0.162 175.037 174.900 -0.041 0.000 1.314 96 G CA -0.386 44.694 45.100 -0.033 0.000 1.441 96 G HN 0.407 nan 8.290 nan 0.000 0.595 97 K N -0.135 120.240 120.400 -0.042 0.000 2.469 97 K HA 0.309 4.629 4.320 0.000 0.000 0.268 97 K C -1.003 175.572 176.600 -0.042 0.000 1.027 97 K CA -1.041 55.216 56.287 -0.050 0.000 0.893 97 K CB 1.076 33.534 32.500 -0.070 0.000 1.460 97 K HN -0.080 nan 8.250 nan 0.000 0.449 98 N N 1.793 120.467 118.700 -0.043 0.000 2.420 98 N HA 0.161 4.901 4.740 0.000 0.000 0.249 98 N C 0.255 175.742 175.510 -0.037 0.000 1.033 98 N CA -0.155 52.874 53.050 -0.035 0.000 0.944 98 N CB 1.251 39.719 38.487 -0.032 0.000 1.113 98 N HN 0.417 nan 8.380 nan 0.000 0.502 99 V N 0.087 119.983 119.914 -0.030 0.000 3.503 99 V HA 0.986 5.106 4.120 0.000 0.000 0.294 99 V C 0.029 176.109 176.094 -0.022 0.000 1.102 99 V CA -0.875 61.408 62.300 -0.028 0.000 0.979 99 V CB 1.296 33.105 31.823 -0.024 0.000 1.240 99 V HN 0.646 nan 8.190 nan 0.000 0.444 100 A N 1.180 123.988 122.820 -0.019 0.000 2.330 100 A HA 0.449 4.769 4.320 0.000 0.000 0.303 100 A C -0.780 176.792 177.584 -0.019 0.000 1.150 100 A CA -0.499 51.528 52.037 -0.017 0.000 0.921 100 A CB -0.133 18.857 19.000 -0.016 0.000 1.462 100 A HN 0.939 nan 8.150 nan 0.000 0.388 101 L N 2.959 124.171 121.223 -0.019 0.000 2.511 101 L HA 0.086 4.426 4.340 0.000 0.000 0.239 101 L C 0.239 177.090 176.870 -0.031 0.000 1.400 101 L CA -0.517 54.310 54.840 -0.022 0.000 1.226 101 L CB -0.798 41.252 42.059 -0.016 0.000 1.475 101 L HN 0.598 nan 8.230 nan 0.000 0.428 102 N N 0.841 119.517 118.700 -0.039 0.000 2.329 102 N HA 0.091 4.831 4.740 0.000 0.000 0.237 102 N C -0.329 175.134 175.510 -0.079 0.000 1.258 102 N CA 0.210 53.228 53.050 -0.053 0.000 0.866 102 N CB 1.474 39.927 38.487 -0.057 0.000 1.102 102 N HN -0.001 nan 8.380 nan 0.000 0.440 103 V N 1.587 121.455 119.914 -0.077 0.000 2.567 103 V HA 0.157 4.277 4.120 0.000 0.000 0.298 103 V C 0.073 176.119 176.094 -0.079 0.000 1.047 103 V CA -0.793 61.455 62.300 -0.086 0.000 0.880 103 V CB 1.805 33.600 31.823 -0.047 0.000 1.009 103 V HN 0.524 nan 8.190 nan 0.000 0.429 104 Q N 2.477 122.206 119.800 -0.118 0.000 2.185 104 Q HA 0.498 4.838 4.340 0.000 0.000 0.225 104 Q C 0.020 176.031 176.000 0.019 0.000 0.983 104 Q CA -0.207 55.579 55.803 -0.028 0.000 0.950 104 Q CB 2.024 30.785 28.738 0.040 0.000 1.176 104 Q HN 0.878 nan 8.270 nan 0.000 0.510 105 E N -0.577 119.651 120.200 0.047 0.000 3.552 105 E HA 0.446 4.796 4.350 0.000 0.000 0.264 105 E C -1.097 175.545 176.600 0.069 0.000 1.170 105 E CA -0.557 55.868 56.400 0.043 0.000 1.313 105 E CB 1.087 30.802 29.700 0.026 0.000 1.522 105 E HN 0.276 nan 8.360 nan 0.000 0.653 106 V N 2.483 122.423 119.914 0.043 0.000 2.568 106 V HA 0.004 4.124 4.120 0.000 0.000 0.276 106 V C -0.029 176.076 176.094 0.018 0.000 1.002 106 V CA -0.528 61.794 62.300 0.036 0.000 0.879 106 V CB 1.128 32.970 31.823 0.032 0.000 1.040 106 V HN 0.574 nan 8.190 nan 0.000 0.457 107 Q N 1.908 121.717 119.800 0.016 0.000 2.217 107 Q HA -0.122 4.218 4.340 0.000 0.000 0.209 107 Q C 0.947 176.949 176.000 0.002 0.000 0.988 107 Q CA 1.605 57.413 55.803 0.008 0.000 0.878 107 Q CB -0.092 28.650 28.738 0.006 0.000 0.909 107 Q HN 0.638 nan 8.270 nan 0.000 0.424 108 N N -1.221 117.480 118.700 0.001 0.000 2.752 108 N HA 0.080 4.820 4.740 0.000 0.000 0.268 108 N C -2.517 172.991 175.510 -0.003 0.000 1.190 108 N CA -1.147 51.901 53.050 -0.003 0.000 0.897 108 N CB 1.360 39.843 38.487 -0.006 0.000 1.515 108 N HN -0.201 nan 8.380 nan 0.000 0.567 109 P HA -0.074 nan 4.420 nan 0.000 0.216 109 P C 0.504 177.802 177.300 -0.005 0.000 1.150 109 P CA 1.010 64.108 63.100 -0.003 0.000 0.837 109 P CB 0.385 32.081 31.700 -0.006 0.000 0.786 110 N N -0.198 118.499 118.700 -0.006 0.000 2.666 110 N HA -0.035 4.706 4.740 0.000 0.000 0.194 110 N C 1.084 176.592 175.510 -0.003 0.000 1.220 110 N CA 0.677 53.724 53.050 -0.005 0.000 0.928 110 N CB -0.399 38.084 38.487 -0.005 0.000 0.997 110 N HN 0.344 nan 8.380 nan 0.000 0.447 111 L N -1.126 120.094 121.223 -0.005 0.000 3.267 111 L HA 0.233 4.573 4.340 0.000 0.000 0.289 111 L C 0.111 176.977 176.870 -0.007 0.000 1.260 111 L CA -0.140 54.696 54.840 -0.006 0.000 1.034 111 L CB 0.657 42.709 42.059 -0.011 0.000 1.413 111 L HN -0.146 nan 8.230 nan 0.000 0.594 112 S N -0.248 115.448 115.700 -0.006 0.000 2.707 112 S HA 0.597 5.067 4.470 0.000 0.000 0.312 112 S C 0.954 175.547 174.600 -0.012 0.000 1.116 112 S CA 0.065 58.260 58.200 -0.008 0.000 1.078 112 S CB 1.666 64.862 63.200 -0.006 0.000 0.997 112 S HN 0.257 nan 8.310 nan 0.000 0.477 113 A N 7.138 129.945 122.820 -0.021 0.000 1.859 113 A HA 0.056 4.376 4.320 0.000 0.000 0.217 113 A C -0.740 176.808 177.584 -0.059 0.000 1.198 113 A CA 1.751 53.756 52.037 -0.053 0.000 0.629 113 A CB -1.923 17.017 19.000 -0.099 0.000 0.830 113 A HN 0.677 nan 8.150 nan 0.000 0.446 114 P HA -0.130 nan 4.420 nan 0.000 0.220 114 P C 1.300 178.599 177.300 -0.003 0.000 1.144 114 P CA 0.858 63.945 63.100 -0.021 0.000 0.800 114 P CB -0.095 31.618 31.700 0.022 0.000 0.772 115 L N -1.509 119.715 121.223 0.002 0.000 2.034 115 L HA -0.097 4.243 4.340 0.000 0.000 0.203 115 L C 2.336 179.206 176.870 0.001 0.000 1.074 115 L CA 1.126 55.974 54.840 0.012 0.000 0.748 115 L CB -1.248 40.816 42.059 0.008 0.000 0.905 115 L HN -0.178 nan 8.230 nan 0.000 0.439 116 V N 0.590 120.497 119.914 -0.012 0.000 2.317 116 V HA -0.365 3.755 4.120 0.000 0.000 0.251 116 V C 2.749 178.831 176.094 -0.021 0.000 1.065 116 V CA 1.970 64.261 62.300 -0.015 0.000 1.049 116 V CB -1.294 30.518 31.823 -0.019 0.000 0.651 116 V HN 0.506 nan 8.190 nan 0.000 0.450 117 A N -0.450 122.345 122.820 -0.042 0.000 1.835 117 A HA -0.303 4.018 4.320 0.000 0.000 0.215 117 A C 2.182 179.738 177.584 -0.046 0.000 1.199 117 A CA 2.039 54.039 52.037 -0.062 0.000 0.615 117 A CB -0.702 18.235 19.000 -0.106 0.000 0.838 117 A HN 0.587 nan 8.150 nan 0.000 0.444 118 Q N -1.063 118.722 119.800 -0.025 0.000 2.308 118 Q HA -0.218 4.122 4.340 0.000 0.000 0.209 118 Q C 2.190 178.225 176.000 0.058 0.000 0.985 118 Q CA 1.625 57.442 55.803 0.022 0.000 0.881 118 Q CB -0.174 28.644 28.738 0.133 0.000 0.917 118 Q HN 0.683 nan 8.270 nan 0.000 0.443 119 R N -0.055 120.466 120.500 0.035 0.000 2.051 119 R HA -0.082 4.258 4.340 0.000 0.000 0.225 119 R C 2.034 178.354 176.300 0.034 0.000 1.155 119 R CA 1.138 57.260 56.100 0.035 0.000 0.945 119 R CB -0.179 30.130 30.300 0.016 0.000 0.840 119 R HN 0.051 nan 8.270 nan 0.000 0.432 120 V N 1.643 121.568 119.914 0.019 0.000 2.594 120 V HA -0.188 3.933 4.120 0.000 0.000 0.253 120 V C 2.381 178.494 176.094 0.030 0.000 1.069 120 V CA 1.719 64.035 62.300 0.027 0.000 1.082 120 V CB -0.721 31.111 31.823 0.014 0.000 0.680 120 V HN 0.583 nan 8.190 nan 0.000 0.469 121 A N -0.298 122.524 122.820 0.004 0.000 1.972 121 A HA -0.259 4.061 4.320 0.000 0.000 0.219 121 A C 2.333 179.923 177.584 0.010 0.000 1.169 121 A CA 1.958 53.984 52.037 -0.019 0.000 0.635 121 A CB -0.345 18.608 19.000 -0.079 0.000 0.810 121 A HN 0.641 nan 8.150 nan 0.000 0.446 122 E N -0.070 120.157 120.200 0.044 0.000 2.016 122 E HA -0.215 4.135 4.350 0.000 0.000 0.190 122 E C 2.080 178.745 176.600 0.109 0.000 0.985 122 E CA 1.148 57.591 56.400 0.072 0.000 0.802 122 E CB -0.300 29.461 29.700 0.101 0.000 0.762 122 E HN 0.758 nan 8.360 nan 0.000 0.448 123 Q N 0.298 120.195 119.800 0.162 0.000 2.248 123 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 123 Q C 2.358 178.519 176.000 0.268 0.000 0.984 123 Q CA 1.361 57.364 55.803 0.335 0.000 0.875 123 Q CB -0.171 28.728 28.738 0.269 0.000 0.910 123 Q HN 0.452 nan 8.270 nan 0.000 0.433 124 I N 0.828 121.479 120.570 0.135 0.000 2.202 124 I HA -0.234 3.936 4.170 0.000 0.000 0.242 124 I C 2.104 178.225 176.117 0.006 0.000 1.091 124 I CA 1.162 62.513 61.300 0.084 0.000 1.368 124 I CB -0.293 37.755 38.000 0.080 0.000 1.058 124 I HN 0.234 nan 8.210 nan 0.000 0.410 125 E N 0.750 120.943 120.200 -0.012 0.000 2.097 125 E HA -0.214 4.136 4.350 0.000 0.000 0.196 125 E C 1.747 178.277 176.600 -0.116 0.000 1.000 125 E CA 0.960 57.319 56.400 -0.069 0.000 0.804 125 E CB -0.058 29.614 29.700 -0.047 0.000 0.740 125 E HN 0.332 nan 8.360 nan 0.000 0.454 126 R N 1.076 121.513 120.500 -0.105 0.000 2.328 126 R HA 0.064 4.404 4.340 0.000 0.000 0.206 126 R C -0.384 175.502 176.300 -0.689 0.000 0.990 126 R CA 0.055 56.000 56.100 -0.259 0.000 1.085 126 R CB -0.444 29.843 30.300 -0.022 0.000 0.998 126 R HN 0.112 nan 8.270 nan 0.000 0.484 127 R N -0.300 119.948 120.500 -0.419 0.000 2.381 127 R HA -0.196 4.144 4.340 0.000 0.000 0.314 127 R C -0.855 175.065 176.300 -0.635 0.000 1.073 127 R CA 0.757 56.632 56.100 -0.375 0.000 0.953 127 R CB -2.263 27.869 30.300 -0.280 0.000 2.657 127 R HN 0.169 nan 8.270 nan 0.000 0.507 128 F N -0.434 119.543 119.950 0.045 0.000 2.754 128 F HA 0.666 5.193 4.527 0.000 0.000 0.320 128 F C 0.372 176.193 175.800 0.036 0.000 1.156 128 F CA -1.423 56.598 58.000 0.034 0.000 0.950 128 F CB 1.292 40.307 39.000 0.025 0.000 1.388 128 F HN 0.371 nan 8.300 nan 0.000 0.485 129 A N 1.170 124.159 122.820 0.281 0.000 2.500 129 A HA 0.355 4.675 4.320 0.000 0.000 0.285 129 A C 0.803 178.457 177.584 0.116 0.000 1.183 129 A CA -0.215 51.910 52.037 0.146 0.000 0.851 129 A CB -0.732 18.328 19.000 0.100 0.000 1.091 129 A HN 0.634 nan 8.150 nan 0.000 0.521 130 V N 4.043 124.017 119.914 0.100 0.000 2.233 130 V HA -0.251 3.869 4.120 0.000 0.000 0.247 130 V C 2.718 178.849 176.094 0.063 0.000 1.050 130 V CA 1.946 64.296 62.300 0.082 0.000 1.010 130 V CB -0.944 30.921 31.823 0.070 0.000 0.637 130 V HN 0.907 nan 8.190 nan 0.000 0.444 131 R N 0.043 120.576 120.500 0.056 0.000 2.115 131 R HA -0.223 4.117 4.340 0.000 0.000 0.239 131 R C 2.447 178.773 176.300 0.043 0.000 1.133 131 R CA 2.322 58.452 56.100 0.050 0.000 0.935 131 R CB -0.819 29.510 30.300 0.047 0.000 0.853 131 R HN 0.426 nan 8.270 nan 0.000 0.433 132 R N 0.271 120.796 120.500 0.042 0.000 2.122 132 R HA -0.150 4.190 4.340 0.000 0.000 0.236 132 R C 2.161 178.474 176.300 0.022 0.000 1.129 132 R CA 2.396 58.513 56.100 0.029 0.000 0.925 132 R CB -0.993 29.323 30.300 0.026 0.000 0.850 132 R HN 0.320 nan 8.270 nan 0.000 0.431 133 A N 0.194 123.032 122.820 0.030 0.000 1.883 133 A HA -0.152 4.168 4.320 0.000 0.000 0.217 133 A C 2.389 179.983 177.584 0.017 0.000 1.186 133 A CA 1.926 53.975 52.037 0.020 0.000 0.624 133 A CB -0.752 18.275 19.000 0.045 0.000 0.822 133 A HN 0.416 nan 8.150 nan 0.000 0.444 134 I N -0.650 119.935 120.570 0.025 0.000 2.127 134 I HA -0.274 3.896 4.170 0.000 0.000 0.241 134 I C 2.599 178.717 176.117 0.002 0.000 1.075 134 I CA 1.701 63.008 61.300 0.011 0.000 1.334 134 I CB -0.276 37.733 38.000 0.015 0.000 1.040 134 I HN 0.210 nan 8.210 nan 0.000 0.405 135 K N 0.794 121.201 120.400 0.013 0.000 2.147 135 K HA -0.191 4.129 4.320 0.000 0.000 0.205 135 K C 2.036 178.640 176.600 0.007 0.000 1.049 135 K CA 1.580 57.875 56.287 0.013 0.000 0.936 135 K CB -0.119 32.398 32.500 0.028 0.000 0.722 135 K HN 0.469 nan 8.250 nan 0.000 0.446 136 Q N -0.569 119.233 119.800 0.003 0.000 2.083 136 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 136 Q C 2.093 178.089 176.000 -0.006 0.000 0.969 136 Q CA 1.214 57.015 55.803 -0.003 0.000 0.838 136 Q CB -0.113 28.618 28.738 -0.011 0.000 0.900 136 Q HN 0.325 nan 8.270 nan 0.000 0.436 137 A N 0.588 123.404 122.820 -0.006 0.000 1.917 137 A HA -0.180 4.140 4.320 0.000 0.000 0.219 137 A C 2.346 179.926 177.584 -0.007 0.000 1.182 137 A CA 1.634 53.666 52.037 -0.008 0.000 0.633 137 A CB -0.824 18.171 19.000 -0.008 0.000 0.819 137 A HN 0.209 nan 8.150 nan 0.000 0.448 138 V N -0.341 119.567 119.914 -0.010 0.000 2.237 138 V HA -0.261 3.859 4.120 0.000 0.000 0.245 138 V C 2.686 178.781 176.094 0.002 0.000 1.046 138 V CA 2.297 64.592 62.300 -0.008 0.000 1.007 138 V CB -0.777 31.034 31.823 -0.020 0.000 0.638 138 V HN 0.691 nan 8.190 nan 0.000 0.445 139 Q N -0.021 119.781 119.800 0.004 0.000 2.368 139 Q HA -0.182 4.158 4.340 0.000 0.000 0.210 139 Q C 2.143 178.146 176.000 0.004 0.000 0.982 139 Q CA 1.551 57.358 55.803 0.008 0.000 0.884 139 Q CB -0.363 28.380 28.738 0.008 0.000 0.933 139 Q HN 0.547 nan 8.270 nan 0.000 0.460 140 R N -1.287 119.213 120.500 0.000 0.000 2.057 140 R HA -0.017 4.323 4.340 0.000 0.000 0.224 140 R C 1.881 178.182 176.300 0.001 0.000 1.136 140 R CA 1.312 57.411 56.100 -0.002 0.000 0.968 140 R CB -0.185 30.111 30.300 -0.007 0.000 0.863 140 R HN 0.231 nan 8.270 nan 0.000 0.433 141 V N 1.480 121.395 119.914 0.002 0.000 2.407 141 V HA -0.267 3.853 4.120 0.000 0.000 0.248 141 V C 2.485 178.586 176.094 0.012 0.000 1.055 141 V CA 1.427 63.731 62.300 0.006 0.000 1.049 141 V CB -0.308 31.521 31.823 0.010 0.000 0.662 141 V HN 0.364 nan 8.190 nan 0.000 0.455 142 M N -0.643 118.966 119.600 0.015 0.000 2.134 142 M HA -0.087 4.393 4.480 0.000 0.000 0.262 142 M C 2.230 178.539 176.300 0.015 0.000 1.076 142 M CA 1.525 56.838 55.300 0.021 0.000 1.143 142 M CB -1.145 31.471 32.600 0.026 0.000 1.346 142 M HN 0.427 nan 8.290 nan 0.000 0.421 143 E N -0.300 119.907 120.200 0.011 0.000 2.209 143 E HA -0.167 4.184 4.350 0.000 0.000 0.196 143 E C 1.603 178.206 176.600 0.004 0.000 0.993 143 E CA 1.107 57.511 56.400 0.008 0.000 0.819 143 E CB 0.061 29.764 29.700 0.005 0.000 0.745 143 E HN 0.271 nan 8.360 nan 0.000 0.477 144 S N -0.225 115.477 115.700 0.003 0.000 2.660 144 S HA 0.085 4.555 4.470 0.000 0.000 0.228 144 S C 0.379 174.977 174.600 -0.002 0.000 0.966 144 S CA 0.691 58.890 58.200 -0.001 0.000 0.940 144 S CB -0.634 62.565 63.200 -0.002 0.000 0.773 144 S HN 0.526 nan 8.310 nan 0.000 0.535 145 G N 0.413 109.213 108.800 0.000 0.000 3.414 145 G HA2 0.298 4.258 3.960 0.000 0.000 0.504 145 G HA3 0.298 4.258 3.960 0.000 0.000 0.504 145 G C -0.332 174.562 174.900 -0.009 0.000 0.936 145 G CA -0.279 44.819 45.100 -0.003 0.000 0.748 145 G HN 1.371 nan 8.290 nan 0.000 0.408 146 A N 3.021 125.838 122.820 -0.005 0.000 2.586 146 A HA 0.765 5.085 4.320 0.000 0.000 0.296 146 A C 0.588 178.176 177.584 0.006 0.000 1.040 146 A CA 0.092 52.120 52.037 -0.013 0.000 0.701 146 A CB 0.786 19.788 19.000 0.004 0.000 1.277 146 A HN 0.668 nan 8.150 nan 0.000 0.413 147 K N 0.395 120.775 120.400 -0.032 0.000 2.432 147 K HA 0.292 4.612 4.320 0.000 0.000 0.196 147 K C 0.853 177.612 176.600 0.266 0.000 1.038 147 K CA 1.275 57.585 56.287 0.038 0.000 0.986 147 K CB -0.048 32.336 32.500 -0.193 0.000 0.782 147 K HN 1.507 nan 8.250 nan 0.000 0.485 148 G N -0.810 108.137 108.800 0.246 0.000 2.411 148 G HA2 0.580 4.540 3.960 0.000 0.000 0.295 148 G HA3 0.580 4.540 3.960 0.000 0.000 0.295 148 G C -1.836 173.176 174.900 0.187 0.000 1.542 148 G CA -0.176 45.084 45.100 0.265 0.000 0.814 148 G HN 0.196 nan 8.290 nan 0.000 0.557 149 A N 0.337 123.224 122.820 0.112 0.000 2.605 149 A HA 0.937 5.257 4.320 0.000 0.000 0.294 149 A C -1.022 176.557 177.584 -0.009 0.000 1.062 149 A CA -0.408 51.672 52.037 0.071 0.000 0.682 149 A CB 2.210 21.238 19.000 0.048 0.000 1.278 149 A HN 1.343 nan 8.150 nan 0.000 0.410 150 K N 0.905 121.294 120.400 -0.018 0.000 2.569 150 K HA 0.648 4.968 4.320 0.000 0.000 0.259 150 K C -2.159 174.388 176.600 -0.088 0.000 0.932 150 K CA -0.469 55.715 56.287 -0.171 0.000 0.833 150 K CB 2.186 34.487 32.500 -0.332 0.000 1.340 150 K HN 0.798 nan 8.250 nan 0.000 0.429 151 V N 4.516 124.317 119.914 -0.187 0.000 2.888 151 V HA 0.638 4.758 4.120 0.000 0.000 0.309 151 V C -0.848 175.154 176.094 -0.154 0.000 1.114 151 V CA -0.798 61.445 62.300 -0.094 0.000 0.940 151 V CB 2.036 33.823 31.823 -0.060 0.000 1.021 151 V HN 0.775 nan 8.190 nan 0.000 0.426 152 I N 3.482 124.013 120.570 -0.066 0.000 2.667 152 I HA 0.428 4.598 4.170 0.000 0.000 0.288 152 I C -0.544 175.587 176.117 0.023 0.000 1.267 152 I CA -0.656 60.612 61.300 -0.052 0.000 1.055 152 I CB 2.306 40.250 38.000 -0.094 0.000 1.294 152 I HN 0.591 nan 8.210 nan 0.000 0.429 153 V N 3.001 122.937 119.914 0.035 0.000 3.109 153 V HA 0.932 5.052 4.120 0.000 0.000 0.317 153 V C -0.096 176.040 176.094 0.069 0.000 1.074 153 V CA -0.342 61.995 62.300 0.060 0.000 1.033 153 V CB 1.763 33.621 31.823 0.058 0.000 1.111 153 V HN 0.812 nan 8.190 nan 0.000 0.458 154 S N 0.052 115.799 115.700 0.078 0.000 2.562 154 S HA 0.934 5.404 4.470 0.000 0.000 0.274 154 S C -0.125 174.519 174.600 0.072 0.000 1.160 154 S CA 0.027 58.270 58.200 0.072 0.000 0.933 154 S CB 0.963 64.207 63.200 0.074 0.000 1.100 154 S HN 2.444 nan 8.310 nan 0.000 0.468 155 G N 2.268 111.102 108.800 0.056 0.000 2.384 155 G HA2 0.133 4.093 3.960 0.000 0.000 0.150 155 G HA3 0.133 4.093 3.960 0.000 0.000 0.150 155 G C -1.560 173.353 174.900 0.021 0.000 1.269 155 G CA -1.087 44.045 45.100 0.053 0.000 1.094 155 G HN 0.721 nan 8.290 nan 0.000 0.467 156 R N 1.436 121.944 120.500 0.013 0.000 4.071 156 R HA 0.284 4.624 4.340 0.000 0.000 0.220 156 R C 0.333 176.526 176.300 -0.179 0.000 1.614 156 R CA -0.414 55.623 56.100 -0.106 0.000 1.505 156 R CB -0.195 30.005 30.300 -0.167 0.000 1.384 156 R HN 0.371 nan 8.270 nan 0.000 0.758 157 I N 1.307 121.829 120.570 -0.081 0.000 2.742 157 I HA -0.053 4.117 4.170 0.000 0.000 0.287 157 I C 1.540 177.583 176.117 -0.124 0.000 1.186 157 I CA 0.966 62.232 61.300 -0.056 0.000 1.417 157 I CB -0.596 37.400 38.000 -0.008 0.000 1.377 157 I HN 0.835 nan 8.210 nan 0.000 0.556 158 G N 5.047 113.776 108.800 -0.118 0.000 2.212 158 G HA2 -0.205 3.755 3.960 0.000 0.000 0.266 158 G HA3 -0.205 3.755 3.960 0.000 0.000 0.266 158 G C 0.991 175.701 174.900 -0.315 0.000 0.978 158 G CA 0.321 45.344 45.100 -0.128 0.000 0.632 158 G HN 1.830 nan 8.290 nan 0.000 0.537 159 G N -0.983 107.408 108.800 -0.682 0.000 2.130 159 G HA2 0.270 4.230 3.960 0.000 0.000 0.216 159 G HA3 0.270 4.230 3.960 0.000 0.000 0.216 159 G C 0.808 175.442 174.900 -0.444 0.000 0.999 159 G CA 0.956 45.417 45.100 -1.066 0.000 0.686 159 G HN 2.272 nan 8.290 nan 0.000 0.515 160 A N -0.446 122.202 122.820 -0.286 0.000 2.346 160 A HA 0.637 4.957 4.320 0.000 0.000 0.255 160 A C 1.449 178.963 177.584 -0.117 0.000 1.113 160 A CA 0.922 52.869 52.037 -0.150 0.000 0.798 160 A CB 0.334 19.273 19.000 -0.101 0.000 1.073 160 A HN 0.254 nan 8.150 nan 0.000 0.502 161 E N -0.369 119.791 120.200 -0.067 0.000 2.028 161 E HA -0.097 4.253 4.350 0.000 0.000 0.190 161 E C 0.835 177.415 176.600 -0.033 0.000 0.984 161 E CA 0.817 57.194 56.400 -0.040 0.000 0.800 161 E CB -0.246 29.440 29.700 -0.024 0.000 0.758 161 E HN 0.689 nan 8.360 nan 0.000 0.448 162 Q N 0.697 120.478 119.800 -0.031 0.000 2.352 162 Q HA 0.281 4.621 4.340 0.000 0.000 0.260 162 Q C -0.546 175.440 176.000 -0.024 0.000 0.976 162 Q CA -0.005 55.785 55.803 -0.021 0.000 0.881 162 Q CB 1.127 29.855 28.738 -0.017 0.000 1.235 162 Q HN 0.117 nan 8.270 nan 0.000 0.419 163 A N 4.057 126.871 122.820 -0.011 0.000 2.325 163 A HA 0.589 4.909 4.320 0.000 0.000 0.260 163 A C 0.095 177.678 177.584 -0.001 0.000 1.133 163 A CA 0.257 52.292 52.037 -0.003 0.000 0.801 163 A CB 0.404 19.410 19.000 0.010 0.000 1.092 163 A HN 0.887 nan 8.150 nan 0.000 0.504 164 R N -2.792 117.714 120.500 0.010 0.000 3.304 164 R HA 0.527 4.867 4.340 0.000 0.000 0.262 164 R C -1.851 174.471 176.300 0.037 0.000 0.972 164 R CA 0.256 56.367 56.100 0.019 0.000 0.829 164 R CB 0.871 31.177 30.300 0.010 0.000 1.583 164 R HN 1.188 nan 8.270 nan 0.000 0.422 165 T N 0.565 115.148 114.554 0.049 0.000 4.063 165 T HA 0.210 4.560 4.350 0.000 0.000 0.430 165 T C -2.167 172.589 174.700 0.095 0.000 1.293 165 T CA -0.554 61.588 62.100 0.071 0.000 1.109 165 T CB 1.260 70.176 68.868 0.079 0.000 1.320 165 T HN 0.473 nan 8.240 nan 0.000 0.456 166 E N 3.366 123.623 120.200 0.094 0.000 2.113 166 E HA 0.558 4.908 4.350 0.000 0.000 0.273 166 E C -1.201 175.487 176.600 0.146 0.000 0.924 166 E CA -0.488 55.983 56.400 0.117 0.000 0.764 166 E CB 0.761 30.510 29.700 0.083 0.000 1.104 166 E HN 0.606 nan 8.360 nan 0.000 0.406 167 W N 3.830 125.132 121.300 0.003 0.000 2.303 167 W HA 0.613 5.273 4.660 0.000 0.000 0.334 167 W C -0.696 175.822 176.519 -0.003 0.000 1.197 167 W CA -0.024 57.317 57.345 -0.006 0.000 1.262 167 W CB 1.068 30.519 29.460 -0.015 0.000 1.153 167 W HN 0.569 nan 8.180 nan 0.000 0.596 168 A N 3.214 125.831 122.820 -0.339 0.000 2.562 168 A HA 0.706 5.026 4.320 0.000 0.000 0.305 168 A C -1.544 175.711 177.584 -0.548 0.000 1.059 168 A CA -0.084 51.828 52.037 -0.207 0.000 0.835 168 A CB 0.160 19.124 19.000 -0.060 0.000 1.299 168 A HN 1.566 nan 8.150 nan 0.000 0.392 169 A N 1.556 124.159 122.820 -0.363 0.000 2.599 169 A HA 0.835 5.155 4.320 0.000 0.000 0.294 169 A C -1.127 176.440 177.584 -0.028 0.000 1.055 169 A CA -0.133 51.724 52.037 -0.299 0.000 0.683 169 A CB 1.367 20.019 19.000 -0.581 0.000 1.278 169 A HN 1.358 nan 8.150 nan 0.000 0.412 170 Q N 0.374 120.171 119.800 -0.005 0.000 2.379 170 Q HA 0.556 4.896 4.340 0.000 0.000 0.278 170 Q C -0.057 175.977 176.000 0.057 0.000 1.068 170 Q CA 0.159 55.991 55.803 0.049 0.000 0.816 170 Q CB 2.195 30.959 28.738 0.044 0.000 1.387 170 Q HN 2.811 nan 8.270 nan 0.000 0.413 171 G N 2.551 111.394 108.800 0.071 0.000 2.797 171 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 171 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 171 G C -0.808 174.145 174.900 0.087 0.000 1.452 171 G CA -0.325 44.827 45.100 0.085 0.000 0.986 171 G HN 0.711 nan 8.290 nan 0.000 0.595 172 R N -0.644 119.908 120.500 0.087 0.000 2.538 172 R HA 0.211 4.551 4.340 0.000 0.000 0.273 172 R C 0.234 176.482 176.300 -0.087 0.000 0.967 172 R CA 0.674 56.776 56.100 0.002 0.000 1.101 172 R CB 0.273 30.571 30.300 -0.003 0.000 0.908 172 R HN 0.732 nan 8.270 nan 0.000 0.411 173 V N 3.442 123.241 119.914 -0.193 0.000 2.786 173 V HA 0.126 4.246 4.120 0.000 0.000 0.326 173 V C -2.273 173.677 176.094 -0.240 0.000 1.185 173 V CA -1.266 60.897 62.300 -0.228 0.000 1.355 173 V CB 1.036 32.823 31.823 -0.060 0.000 1.275 173 V HN 0.704 nan 8.190 nan 0.000 0.611 174 P HA 0.161 nan 4.420 nan 0.000 0.263 174 P C 0.908 178.162 177.300 -0.076 0.000 1.276 174 P CA 0.299 63.285 63.100 -0.189 0.000 0.986 174 P CB 0.721 32.277 31.700 -0.240 0.000 1.105 175 L N 2.339 123.571 121.223 0.015 0.000 2.478 175 L HA -0.073 4.267 4.340 0.000 0.000 0.223 175 L C 1.758 178.679 176.870 0.085 0.000 1.140 175 L CA 0.773 55.653 54.840 0.068 0.000 0.842 175 L CB -0.206 41.884 42.059 0.052 0.000 0.953 175 L HN 0.476 nan 8.230 nan 0.000 0.452 176 H N -0.868 118.264 119.070 0.103 0.000 2.512 176 H HA 0.096 4.652 4.556 0.000 0.000 0.279 176 H C 0.250 175.682 175.328 0.173 0.000 0.999 176 H CA 0.639 56.785 56.048 0.164 0.000 1.283 176 H CB 0.144 29.959 29.762 0.088 0.000 1.421 176 H HN 0.247 nan 8.280 nan 0.000 0.554 177 T N 2.497 117.154 114.554 0.173 0.000 2.889 177 T HA 0.085 4.435 4.350 0.000 0.000 0.291 177 T C 1.580 176.279 174.700 -0.002 0.000 0.995 177 T CA -0.589 61.559 62.100 0.079 0.000 1.092 177 T CB 1.719 70.613 68.868 0.044 0.000 0.954 177 T HN -0.047 nan 8.240 nan 0.000 0.506 178 L N 2.012 123.184 121.223 -0.084 0.000 2.007 178 L HA 0.040 4.380 4.340 0.000 0.000 0.205 178 L C 1.700 178.532 176.870 -0.063 0.000 1.073 178 L CA 1.573 56.305 54.840 -0.180 0.000 0.744 178 L CB -1.052 40.870 42.059 -0.229 0.000 0.898 178 L HN 0.731 nan 8.230 nan 0.000 0.435 179 R N 0.479 120.971 120.500 -0.012 0.000 2.630 179 R HA 0.295 4.635 4.340 0.000 0.000 0.286 179 R C 0.365 176.740 176.300 0.125 0.000 1.391 179 R CA 0.780 56.903 56.100 0.038 0.000 1.027 179 R CB -0.291 30.033 30.300 0.039 0.000 1.099 179 R HN 0.222 nan 8.270 nan 0.000 0.525 180 A N 2.938 125.855 122.820 0.162 0.000 1.660 180 A HA 0.084 4.404 4.320 0.000 0.000 0.204 180 A C 0.005 177.781 177.584 0.320 0.000 1.880 180 A CA 0.074 52.352 52.037 0.401 0.000 1.437 180 A CB -0.091 19.088 19.000 0.299 0.000 1.444 180 A HN 0.685 nan 8.150 nan 0.000 0.360 181 N N 0.026 118.821 118.700 0.159 0.000 2.456 181 N HA -0.159 4.581 4.740 0.000 0.000 0.297 181 N C -0.833 174.776 175.510 0.165 0.000 1.441 181 N CA 1.115 54.224 53.050 0.098 0.000 0.649 181 N CB -1.205 37.293 38.487 0.019 0.000 0.983 181 N HN 0.570 nan 8.380 nan 0.000 0.488 182 I N 1.495 122.169 120.570 0.174 0.000 2.542 182 I HA 0.159 4.329 4.170 0.000 0.000 0.278 182 I C -0.068 176.134 176.117 0.142 0.000 1.069 182 I CA -0.977 60.456 61.300 0.220 0.000 1.100 182 I CB 1.187 39.369 38.000 0.302 0.000 1.204 182 I HN 0.381 nan 8.210 nan 0.000 0.470 183 D N 4.681 125.137 120.400 0.094 0.000 2.520 183 D HA -0.105 4.535 4.640 0.000 0.000 0.243 183 D C -0.870 175.456 176.300 0.042 0.000 1.160 183 D CA 0.824 54.860 54.000 0.060 0.000 0.877 183 D CB 0.474 41.289 40.800 0.025 0.000 1.150 183 D HN 0.344 nan 8.370 nan 0.000 0.494 184 Y N 2.307 122.552 120.300 -0.092 0.000 2.342 184 Y HA 0.546 5.096 4.550 0.000 0.000 0.334 184 Y C 0.219 176.055 175.900 -0.106 0.000 1.067 184 Y CA -0.430 57.544 58.100 -0.211 0.000 1.128 184 Y CB 1.428 39.770 38.460 -0.197 0.000 1.200 184 Y HN 0.329 nan 8.280 nan 0.000 0.464 185 G N 5.186 113.506 108.800 -0.801 0.000 2.591 185 G HA2 0.531 4.491 3.960 0.000 0.000 0.306 185 G HA3 0.531 4.491 3.960 0.000 0.000 0.306 185 G C -2.485 172.084 174.900 -0.551 0.000 1.334 185 G CA -0.586 44.238 45.100 -0.461 0.000 0.981 185 G HN 0.554 nan 8.290 nan 0.000 0.491 186 F N 1.114 120.854 119.950 -0.350 0.000 2.613 186 F HA 0.867 5.394 4.527 0.000 0.000 0.310 186 F C -0.643 175.103 175.800 -0.090 0.000 1.085 186 F CA -0.965 56.907 58.000 -0.213 0.000 0.945 186 F CB 2.303 41.264 39.000 -0.066 0.000 1.298 186 F HN 0.993 nan 8.300 nan 0.000 0.455 187 A N 4.658 126.859 122.820 -1.032 0.000 2.594 187 A HA 0.639 4.959 4.320 0.000 0.000 0.296 187 A C -2.106 174.981 177.584 -0.828 0.000 1.061 187 A CA -0.745 50.774 52.037 -0.863 0.000 0.689 187 A CB 1.037 19.820 19.000 -0.363 0.000 1.280 187 A HN 0.663 nan 8.150 nan 0.000 0.406 188 L N 0.299 121.165 121.223 -0.595 0.000 2.543 188 L HA 0.836 5.176 4.340 0.000 0.000 0.231 188 L C 0.816 177.580 176.870 -0.177 0.000 1.194 188 L CA 0.320 54.976 54.840 -0.307 0.000 0.823 188 L CB 0.571 42.505 42.059 -0.207 0.000 1.374 188 L HN 1.440 nan 8.230 nan 0.000 0.507 189 A N 0.667 123.430 122.820 -0.095 0.000 2.538 189 A HA 0.464 4.784 4.320 0.000 0.000 0.293 189 A C -0.555 176.995 177.584 -0.057 0.000 1.065 189 A CA -0.709 51.288 52.037 -0.065 0.000 0.936 189 A CB 0.661 19.644 19.000 -0.027 0.000 1.481 189 A HN 0.640 nan 8.150 nan 0.000 0.394 190 R N 1.361 121.812 120.500 -0.082 0.000 2.357 190 R HA 0.727 5.067 4.340 0.000 0.000 0.296 190 R C 0.025 176.225 176.300 -0.167 0.000 1.052 190 R CA 0.168 56.208 56.100 -0.101 0.000 0.988 190 R CB 1.429 31.676 30.300 -0.088 0.000 1.025 190 R HN 0.793 nan 8.270 nan 0.000 0.469 191 T N -2.283 112.116 114.554 -0.259 0.000 2.778 191 T HA 0.172 4.522 4.350 0.000 0.000 0.293 191 T C 1.076 175.511 174.700 -0.441 0.000 1.144 191 T CA -0.863 60.959 62.100 -0.463 0.000 1.010 191 T CB 1.373 69.664 68.868 -0.961 0.000 1.325 191 T HN 0.363 nan 8.240 nan 0.000 0.515 192 T N 0.798 115.067 114.554 -0.475 0.000 2.699 192 T HA -0.143 4.207 4.350 0.000 0.000 0.268 192 T C 1.345 175.945 174.700 -0.167 0.000 1.036 192 T CA 2.381 64.331 62.100 -0.249 0.000 1.147 192 T CB -0.751 68.030 68.868 -0.146 0.000 0.862 192 T HN 0.804 nan 8.240 nan 0.000 0.446 193 Y N 0.831 121.123 120.300 -0.014 0.000 2.470 193 Y HA 0.550 5.100 4.550 0.000 0.000 0.284 193 Y C 1.200 177.097 175.900 -0.004 0.000 1.188 193 Y CA -0.799 57.297 58.100 -0.008 0.000 1.269 193 Y CB -0.908 37.548 38.460 -0.007 0.000 1.094 193 Y HN 0.309 nan 8.280 nan 0.000 0.518 194 G N 0.105 108.882 108.800 -0.039 0.000 2.527 194 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 194 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 194 G C -0.614 174.310 174.900 0.041 0.000 1.291 194 G CA -0.631 44.474 45.100 0.010 0.000 0.904 194 G HN 0.303 nan 8.290 nan 0.000 0.577 195 V N 1.176 121.124 119.914 0.057 0.000 3.139 195 V HA 0.508 4.628 4.120 0.000 0.000 0.307 195 V C 0.608 176.760 176.094 0.096 0.000 1.095 195 V CA 0.441 62.777 62.300 0.059 0.000 1.160 195 V CB 1.264 33.122 31.823 0.059 0.000 1.003 195 V HN 1.160 nan 8.190 nan 0.000 0.489 196 L N 2.538 123.811 121.223 0.084 0.000 2.795 196 L HA 0.501 4.841 4.340 0.000 0.000 0.260 196 L C -0.028 176.897 176.870 0.091 0.000 0.935 196 L CA 0.152 55.051 54.840 0.098 0.000 0.985 196 L CB 1.024 43.150 42.059 0.111 0.000 1.433 196 L HN 0.786 nan 8.230 nan 0.000 0.447 197 G N 3.140 112.018 108.800 0.130 0.000 2.476 197 G HA2 0.580 4.540 3.960 0.000 0.000 0.269 197 G HA3 0.580 4.540 3.960 0.000 0.000 0.269 197 G C -0.993 174.005 174.900 0.162 0.000 1.195 197 G CA -0.276 44.951 45.100 0.211 0.000 0.843 197 G HN 0.394 nan 8.290 nan 0.000 0.545 198 V N 1.150 121.186 119.914 0.203 0.000 2.733 198 V HA 0.538 4.658 4.120 0.000 0.000 0.306 198 V C -0.259 175.940 176.094 0.176 0.000 1.084 198 V CA -0.919 61.446 62.300 0.109 0.000 0.905 198 V CB 2.021 33.836 31.823 -0.013 0.000 1.010 198 V HN 0.773 nan 8.190 nan 0.000 0.424 199 K N 2.079 122.530 120.400 0.086 0.000 2.426 199 K HA 0.922 5.242 4.320 0.000 0.000 0.251 199 K C -0.960 175.628 176.600 -0.020 0.000 0.941 199 K CA -0.641 55.655 56.287 0.016 0.000 0.808 199 K CB 2.722 35.314 32.500 0.154 0.000 1.265 199 K HN 0.903 nan 8.250 nan 0.000 0.432 200 A N 2.153 124.851 122.820 -0.202 0.000 2.486 200 A HA 0.715 5.035 4.320 0.000 0.000 0.300 200 A C -2.022 175.454 177.584 -0.181 0.000 1.048 200 A CA -0.582 51.401 52.037 -0.089 0.000 0.696 200 A CB 0.897 19.816 19.000 -0.135 0.000 1.278 200 A HN 0.595 nan 8.150 nan 0.000 0.405 201 Y N 1.671 121.921 120.300 -0.082 0.000 2.396 201 Y HA 0.554 5.104 4.550 0.000 0.000 0.332 201 Y C -0.347 175.568 175.900 0.024 0.000 1.034 201 Y CA -0.993 57.106 58.100 -0.001 0.000 1.057 201 Y CB 2.061 40.523 38.460 0.004 0.000 1.220 201 Y HN 0.515 nan 8.280 nan 0.000 0.440 202 I N 4.296 124.973 120.570 0.179 0.000 2.466 202 I HA 0.158 4.328 4.170 0.000 0.000 0.279 202 I C -0.828 175.416 176.117 0.211 0.000 1.033 202 I CA -0.681 60.708 61.300 0.149 0.000 1.123 202 I CB 0.878 38.920 38.000 0.069 0.000 1.237 202 I HN 0.439 nan 8.210 nan 0.000 0.460 203 F N 7.013 127.004 119.950 0.068 0.000 2.506 203 F HA 0.387 4.914 4.527 0.000 0.000 0.371 203 F C -0.046 175.776 175.800 0.037 0.000 1.078 203 F CA 0.201 58.235 58.000 0.057 0.000 1.195 203 F CB 0.659 39.694 39.000 0.057 0.000 1.099 203 F HN 0.392 nan 8.300 nan 0.000 0.548 204 L N 3.954 124.939 121.223 -0.398 0.000 3.776 204 L HA 0.492 4.832 4.340 0.000 0.000 0.190 204 L C 1.587 178.130 176.870 -0.546 0.000 1.238 204 L CA 0.027 54.639 54.840 -0.381 0.000 1.153 204 L CB -1.123 40.842 42.059 -0.157 0.000 1.662 204 L HN 0.604 nan 8.230 nan 0.000 0.759 205 G N -0.656 107.954 108.800 -0.316 0.000 2.418 205 G HA2 0.358 4.318 3.960 0.000 0.000 0.276 205 G HA3 0.358 4.318 3.960 0.000 0.000 0.276 205 G C -0.625 174.128 174.900 -0.244 0.000 1.442 205 G CA 0.269 45.232 45.100 -0.227 0.000 1.066 205 G HN 0.449 nan 8.290 nan 0.000 0.553 206 E N -3.874 116.276 120.200 -0.084 0.000 2.310 206 E HA 0.340 4.690 4.350 0.000 0.000 0.264 206 E C -0.443 176.168 176.600 0.019 0.000 1.309 206 E CA -0.370 56.038 56.400 0.013 0.000 0.900 206 E CB 0.825 30.546 29.700 0.035 0.000 1.496 206 E HN 0.894 nan 8.360 nan 0.000 0.433 207 V N 0.000 119.939 119.914 0.042 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.316 62.300 0.026 0.000 1.235 207 V CB 0.000 31.834 31.823 0.019 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556