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 1wv7_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKCFYTTDT DATA SEQUENCE ECDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKSXXXGK KTAKTNTNEF LIDVDKGENY CFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVECM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.725 174.700 0.042 0.000 1.109 6 T CA 0.000 62.118 62.100 0.031 0.000 1.349 6 T CB 0.000 68.881 68.868 0.022 0.000 0.612 7 V N 0.712 120.664 119.914 0.063 0.000 2.851 7 V HA 0.793 4.913 4.120 0.000 0.000 0.307 7 V C 0.538 176.702 176.094 0.117 0.000 1.129 7 V CA -0.579 61.772 62.300 0.086 0.000 0.932 7 V CB 1.664 33.559 31.823 0.119 0.000 1.024 7 V HN 1.538 nan 8.190 nan 0.000 0.426 8 A N 3.294 126.162 122.820 0.081 0.000 2.462 8 A HA 0.735 5.055 4.320 0.000 0.000 0.243 8 A C 0.752 178.421 177.584 0.142 0.000 1.076 8 A CA 0.618 52.692 52.037 0.061 0.000 0.773 8 A CB 0.354 19.338 19.000 -0.026 0.000 1.010 8 A HN 1.603 nan 8.150 nan 0.000 0.493 9 A N 1.196 124.060 122.820 0.073 0.000 2.366 9 A HA 0.606 4.926 4.320 0.000 0.000 0.250 9 A C -0.057 177.580 177.584 0.089 0.000 1.099 9 A CA 0.705 52.755 52.037 0.022 0.000 0.794 9 A CB -0.061 18.712 19.000 -0.378 0.000 1.056 9 A HN 1.850 nan 8.150 nan 0.000 0.499 10 Y N -3.212 117.088 120.300 0.000 0.000 2.705 10 Y HA 0.553 5.103 4.550 0.000 0.000 0.332 10 Y C 0.001 175.912 175.900 0.019 0.000 1.221 10 Y CA -1.324 56.770 58.100 -0.011 0.000 1.059 10 Y CB 0.582 39.040 38.460 -0.003 0.000 1.298 10 Y HN 0.611 nan 8.280 nan 0.000 0.459 11 N N 0.193 119.012 118.700 0.198 0.000 2.727 11 N HA -0.174 4.566 4.740 0.000 0.000 0.249 11 N C -1.246 174.265 175.510 0.001 0.000 1.048 11 N CA 0.781 53.888 53.050 0.094 0.000 0.714 11 N CB -1.006 37.535 38.487 0.090 0.000 0.959 11 N HN 0.671 nan 8.380 nan 0.000 0.544 12 L N 0.469 121.685 121.223 -0.011 0.000 2.499 12 L HA 0.143 4.483 4.340 0.000 0.000 0.273 12 L C 1.059 177.870 176.870 -0.097 0.000 1.195 12 L CA 1.105 55.904 54.840 -0.069 0.000 0.882 12 L CB 0.624 42.598 42.059 -0.142 0.000 1.133 12 L HN 0.082 nan 8.230 nan 0.000 0.483 13 T N 1.036 115.486 114.554 -0.175 0.000 2.903 13 T HA 0.417 4.767 4.350 0.000 0.000 0.299 13 T C -1.272 173.251 174.700 -0.295 0.000 1.093 13 T CA -0.519 61.497 62.100 -0.139 0.000 1.002 13 T CB 0.908 69.743 68.868 -0.055 0.000 1.127 13 T HN 0.291 nan 8.240 nan 0.000 0.488 14 W N 2.521 123.736 121.300 -0.141 0.000 2.314 14 W HA 0.520 5.180 4.660 -0.000 0.000 0.310 14 W C 0.158 176.538 176.519 -0.231 0.000 1.075 14 W CA -0.844 56.324 57.345 -0.296 0.000 1.253 14 W CB 0.873 29.961 29.460 -0.620 0.000 1.238 14 W HN 0.052 nan 8.180 nan 0.000 0.440 15 K N 3.070 123.459 120.400 -0.017 0.000 2.334 15 K HA 0.464 4.785 4.320 0.000 0.000 0.265 15 K C -0.662 175.944 176.600 0.009 0.000 1.039 15 K CA -0.508 55.773 56.287 -0.011 0.000 0.920 15 K CB 1.726 34.200 32.500 -0.044 0.000 1.160 15 K HN 0.309 nan 8.250 nan 0.000 0.451 16 S N 1.543 117.265 115.700 0.037 0.000 2.571 16 S HA 0.632 5.102 4.470 0.000 0.000 0.284 16 S C -1.256 173.371 174.600 0.046 0.000 1.128 16 S CA -0.390 57.857 58.200 0.078 0.000 0.970 16 S CB 1.088 64.404 63.200 0.194 0.000 1.039 16 S HN 0.432 nan 8.310 nan 0.000 0.485 17 T N 4.690 119.253 114.554 0.016 0.000 3.143 17 T HA 0.420 4.770 4.350 0.000 0.000 0.312 17 T C -0.570 174.090 174.700 -0.066 0.000 0.986 17 T CA -0.727 61.352 62.100 -0.035 0.000 1.024 17 T CB 0.885 69.741 68.868 -0.019 0.000 1.030 17 T HN 0.754 nan 8.240 nan 0.000 0.448 18 N N 2.093 120.683 118.700 -0.185 0.000 2.735 18 N HA -0.198 4.542 4.740 0.000 0.000 0.248 18 N C -0.002 175.459 175.510 -0.081 0.000 1.083 18 N CA 0.943 53.872 53.050 -0.202 0.000 0.703 18 N CB -1.231 37.249 38.487 -0.013 0.000 1.005 18 N HN 0.849 nan 8.380 nan 0.000 0.550 19 F N -3.677 116.355 119.950 0.137 0.000 2.656 19 F HA -0.261 4.266 4.527 0.000 0.000 0.381 19 F C 0.944 176.820 175.800 0.126 0.000 0.603 19 F CA 1.017 59.103 58.000 0.144 0.000 1.335 19 F CB -1.543 37.526 39.000 0.114 0.000 1.836 19 F HN 0.077 nan 8.300 nan 0.000 0.290 20 K N 2.154 122.661 120.400 0.178 0.000 2.315 20 K HA 0.464 4.784 4.320 0.000 0.000 0.291 20 K C -0.360 176.317 176.600 0.128 0.000 1.074 20 K CA 0.504 56.866 56.287 0.125 0.000 0.936 20 K CB 0.447 32.981 32.500 0.056 0.000 1.049 20 K HN 0.133 nan 8.250 nan 0.000 0.471 21 T N 6.303 120.948 114.554 0.151 0.000 2.833 21 T HA 0.490 4.840 4.350 0.000 0.000 0.297 21 T C -0.299 174.455 174.700 0.091 0.000 1.015 21 T CA -0.569 61.622 62.100 0.151 0.000 0.963 21 T CB 0.153 69.183 68.868 0.271 0.000 0.955 21 T HN 0.447 nan 8.240 nan 0.000 0.449 22 I N 3.519 124.103 120.570 0.023 0.000 2.465 22 I HA 0.475 4.646 4.170 0.000 0.000 0.291 22 I C -0.782 175.252 176.117 -0.138 0.000 1.014 22 I CA -1.195 60.078 61.300 -0.044 0.000 1.093 22 I CB 2.016 39.980 38.000 -0.060 0.000 1.267 22 I HN 0.347 nan 8.210 nan 0.000 0.431 23 L N 6.715 127.814 121.223 -0.207 0.000 2.275 23 L HA 0.483 4.823 4.340 0.000 0.000 0.288 23 L C -0.365 176.414 176.870 -0.152 0.000 1.046 23 L CA 0.394 55.017 54.840 -0.362 0.000 0.805 23 L CB 0.780 42.526 42.059 -0.521 0.000 1.193 23 L HN 0.575 nan 8.230 nan 0.000 0.426 24 E N 3.808 123.895 120.200 -0.189 0.000 2.299 24 E HA 0.680 5.030 4.350 0.000 0.000 0.260 24 E C -1.593 174.968 176.600 -0.064 0.000 0.944 24 E CA -0.560 55.674 56.400 -0.276 0.000 0.815 24 E CB 1.910 31.434 29.700 -0.293 0.000 1.252 24 E HN 0.674 nan 8.360 nan 0.000 0.418 25 W N -0.588 120.513 121.300 -0.331 0.000 2.760 25 W HA 0.490 5.150 4.660 0.000 0.000 0.430 25 W C -1.557 174.712 176.519 -0.417 0.000 1.072 25 W CA -0.660 56.456 57.345 -0.382 0.000 1.181 25 W CB 0.553 29.750 29.460 -0.437 0.000 1.466 25 W HN 0.303 nan 8.180 nan 0.000 0.597 26 E N 0.952 121.003 120.200 -0.248 0.000 2.433 26 E HA 0.542 4.893 4.350 0.000 0.000 0.273 26 E C -2.546 173.854 176.600 -0.334 0.000 0.950 26 E CA -1.980 54.144 56.400 -0.460 0.000 0.796 26 E CB 3.319 32.518 29.700 -0.836 0.000 1.330 26 E HN 0.143 nan 8.360 nan 0.000 0.455 27 P HA 0.232 nan 4.420 nan 0.000 0.325 27 P C -0.962 176.374 177.300 0.059 0.000 1.298 27 P CA -0.700 62.372 63.100 -0.046 0.000 0.771 27 P CB 0.778 32.566 31.700 0.146 0.000 1.389 28 K N 1.510 121.940 120.400 0.049 0.000 2.294 28 K HA 0.209 4.529 4.320 0.000 0.000 0.288 28 K C -1.827 174.845 176.600 0.120 0.000 1.072 28 K CA -1.637 54.685 56.287 0.059 0.000 0.960 28 K CB -1.271 31.242 32.500 0.023 0.000 1.043 28 K HN 0.375 nan 8.250 nan 0.000 0.455 29 P HA -0.134 nan 4.420 nan 0.000 0.255 29 P C -0.427 176.913 177.300 0.066 0.000 1.141 29 P CA 0.271 63.455 63.100 0.140 0.000 0.767 29 P CB 0.201 31.987 31.700 0.143 0.000 0.726 30 V N 4.691 124.635 119.914 0.049 0.000 2.289 30 V HA 0.201 4.321 4.120 0.000 0.000 0.272 30 V C 0.817 176.923 176.094 0.020 0.000 1.026 30 V CA -0.420 61.902 62.300 0.036 0.000 0.807 30 V CB -0.313 31.537 31.823 0.046 0.000 1.044 30 V HN 0.695 nan 8.190 nan 0.000 0.443 31 N N 2.690 121.396 118.700 0.011 0.000 2.818 31 N HA -0.182 4.558 4.740 0.000 0.000 0.250 31 N C -0.058 175.448 175.510 -0.006 0.000 1.108 31 N CA 0.895 53.948 53.050 0.006 0.000 0.745 31 N CB -0.478 38.016 38.487 0.012 0.000 1.104 31 N HN 0.945 nan 8.380 nan 0.000 0.557 32 Q N -1.150 118.627 119.800 -0.038 0.000 2.320 32 Q HA 0.642 4.982 4.340 0.000 0.000 0.272 32 Q C -0.700 175.177 176.000 -0.204 0.000 1.023 32 Q CA -1.019 54.729 55.803 -0.092 0.000 0.855 32 Q CB 2.110 30.772 28.738 -0.127 0.000 1.367 32 Q HN 0.066 nan 8.270 nan 0.000 0.406 33 V N -0.349 119.501 119.914 -0.108 0.000 3.193 33 V HA 0.720 4.840 4.120 0.000 0.000 0.320 33 V C -1.257 174.772 176.094 -0.108 0.000 1.112 33 V CA -0.549 61.724 62.300 -0.044 0.000 1.026 33 V CB 1.237 33.189 31.823 0.216 0.000 1.128 33 V HN 0.813 nan 8.190 nan 0.000 0.452 34 Y N -0.980 119.541 120.300 0.368 0.000 2.570 34 Y HA 0.809 5.359 4.550 0.000 0.000 0.345 34 Y C 0.219 176.282 175.900 0.271 0.000 1.014 34 Y CA -0.768 57.500 58.100 0.280 0.000 1.063 34 Y CB 2.596 41.222 38.460 0.277 0.000 1.272 34 Y HN 0.765 nan 8.280 nan 0.000 0.477 35 T N 1.615 116.390 114.554 0.368 0.000 3.109 35 T HA 0.466 4.816 4.350 0.000 0.000 0.311 35 T C -1.208 173.561 174.700 0.114 0.000 1.011 35 T CA -0.596 61.634 62.100 0.217 0.000 1.026 35 T CB 1.159 70.201 68.868 0.291 0.000 1.047 35 T HN 0.333 nan 8.240 nan 0.000 0.448 36 V N 3.831 123.715 119.914 -0.050 0.000 2.716 36 V HA 0.550 4.670 4.120 0.000 0.000 0.304 36 V C -0.085 175.995 176.094 -0.023 0.000 1.053 36 V CA -0.584 61.628 62.300 -0.147 0.000 0.984 36 V CB 1.787 33.506 31.823 -0.173 0.000 1.021 36 V HN 0.790 nan 8.190 nan 0.000 0.467 37 Q N 2.915 122.709 119.800 -0.010 0.000 2.359 37 Q HA 0.684 5.024 4.340 0.000 0.000 0.274 37 Q C -1.254 174.945 176.000 0.331 0.000 1.074 37 Q CA -0.548 55.380 55.803 0.208 0.000 0.810 37 Q CB 3.322 32.216 28.738 0.260 0.000 1.342 37 Q HN 0.720 nan 8.270 nan 0.000 0.427 38 I N 0.745 121.550 120.570 0.392 0.000 2.894 38 I HA 0.685 4.855 4.170 0.000 0.000 0.302 38 I C -1.347 174.876 176.117 0.177 0.000 1.188 38 I CA -0.315 61.187 61.300 0.337 0.000 1.014 38 I CB 2.131 40.283 38.000 0.253 0.000 1.242 38 I HN 0.874 nan 8.210 nan 0.000 0.430 39 S N 2.573 118.259 115.700 -0.024 0.000 2.636 39 S HA 0.590 5.060 4.470 0.000 0.000 0.268 39 S C -0.797 173.678 174.600 -0.209 0.000 1.159 39 S CA -0.482 57.554 58.200 -0.272 0.000 0.815 39 S CB 1.507 64.112 63.200 -0.991 0.000 1.130 39 S HN 0.775 nan 8.310 nan 0.000 0.471 40 T N -1.235 113.142 114.554 -0.296 0.000 2.943 40 T HA 0.504 4.854 4.350 0.000 0.000 0.284 40 T C 0.962 175.473 174.700 -0.316 0.000 1.015 40 T CA -0.783 61.105 62.100 -0.354 0.000 1.042 40 T CB 1.526 70.178 68.868 -0.361 0.000 1.055 40 T HN 0.867 nan 8.240 nan 0.000 0.500 41 K N 0.642 120.895 120.400 -0.246 0.000 2.189 41 K HA -0.171 4.149 4.320 0.000 0.000 0.207 41 K C 1.489 177.994 176.600 -0.159 0.000 1.046 41 K CA 1.719 57.903 56.287 -0.172 0.000 0.928 41 K CB -0.273 32.157 32.500 -0.117 0.000 0.720 41 K HN 0.547 nan 8.250 nan 0.000 0.458 42 S N -0.750 114.852 115.700 -0.164 0.000 2.629 42 S HA 0.220 4.690 4.470 0.000 0.000 0.236 42 S C 0.137 174.656 174.600 -0.136 0.000 1.010 42 S CA -0.206 57.920 58.200 -0.124 0.000 0.981 42 S CB 1.371 64.517 63.200 -0.090 0.000 0.919 42 S HN 0.483 nan 8.310 nan 0.000 0.514 43 G N 0.745 109.427 108.800 -0.195 0.000 2.535 43 G HA2 0.467 4.427 3.960 0.000 0.000 0.303 43 G HA3 0.467 4.427 3.960 0.000 0.000 0.303 43 G C -0.894 173.880 174.900 -0.209 0.000 1.237 43 G CA -0.453 44.545 45.100 -0.169 0.000 0.986 43 G HN 0.112 nan 8.290 nan 0.000 0.494 44 D N -1.034 119.295 120.400 -0.118 0.000 2.354 44 D HA 0.203 4.843 4.640 0.000 0.000 0.247 44 D C -0.573 175.675 176.300 -0.086 0.000 1.138 44 D CA 0.185 54.152 54.000 -0.055 0.000 0.958 44 D CB 0.865 41.690 40.800 0.042 0.000 1.144 44 D HN 0.318 nan 8.370 nan 0.000 0.458 45 W N 1.018 122.358 121.300 0.066 0.000 2.335 45 W HA 0.250 4.910 4.660 -0.000 0.000 0.306 45 W C 0.866 177.443 176.519 0.096 0.000 1.216 45 W CA -0.516 56.879 57.345 0.083 0.000 1.237 45 W CB 0.615 30.127 29.460 0.085 0.000 1.243 45 W HN -0.051 nan 8.180 nan 0.000 0.493 46 K N 2.889 123.474 120.400 0.309 0.000 2.265 46 K HA 0.422 4.742 4.320 0.000 0.000 0.267 46 K C -0.138 176.606 176.600 0.241 0.000 0.994 46 K CA -0.385 56.045 56.287 0.239 0.000 0.860 46 K CB 0.848 33.450 32.500 0.170 0.000 1.099 46 K HN 0.357 nan 8.250 nan 0.000 0.448 47 S N 3.251 119.099 115.700 0.246 0.000 2.592 47 S HA 0.362 4.832 4.470 0.000 0.000 0.271 47 S C -0.643 173.895 174.600 -0.105 0.000 1.326 47 S CA -0.533 57.769 58.200 0.169 0.000 1.024 47 S CB 0.754 64.164 63.200 0.350 0.000 0.921 47 S HN 0.476 nan 8.310 nan 0.000 0.527 48 K N -0.032 120.123 120.400 -0.409 0.000 2.551 48 K HA 0.346 4.666 4.320 0.000 0.000 0.269 48 K C -0.763 175.426 176.600 -0.686 0.000 0.949 48 K CA -0.730 55.189 56.287 -0.615 0.000 0.849 48 K CB 1.407 33.782 32.500 -0.208 0.000 1.411 48 K HN 0.806 nan 8.250 nan 0.000 0.432 49 C N 1.642 120.569 119.300 -0.621 0.000 4.056 49 C HA -0.160 4.300 4.460 0.000 0.000 0.302 49 C C 0.332 175.175 174.990 -0.245 0.000 1.356 49 C CA -0.237 58.619 59.018 -0.270 0.000 2.074 49 C CB -3.018 24.697 27.740 -0.042 0.000 1.328 49 C HN 0.607 nan 8.230 nan 0.000 0.684 50 F N -0.498 119.458 119.950 0.011 0.000 2.604 50 F HA 0.242 4.769 4.527 -0.000 0.000 0.393 50 F C 1.244 177.024 175.800 -0.033 0.000 1.043 50 F CA 0.609 58.519 58.000 -0.150 0.000 1.227 50 F CB -0.350 38.574 39.000 -0.126 0.000 1.016 50 F HN 0.506 nan 8.300 nan 0.000 0.556 51 Y N 0.176 120.650 120.300 0.290 0.000 2.973 51 Y HA -0.296 4.254 4.550 0.000 0.000 0.210 51 Y C 0.938 176.962 175.900 0.206 0.000 1.191 51 Y CA 0.644 58.877 58.100 0.221 0.000 0.991 51 Y CB -2.350 36.179 38.460 0.115 0.000 1.231 51 Y HN 0.712 nan 8.280 nan 0.000 0.504 52 T N -0.360 114.387 114.554 0.322 0.000 2.910 52 T HA 0.376 4.726 4.350 0.000 0.000 0.293 52 T C 1.265 176.152 174.700 0.312 0.000 1.015 52 T CA 0.129 62.395 62.100 0.277 0.000 1.094 52 T CB 0.900 69.913 68.868 0.241 0.000 0.968 52 T HN 0.467 nan 8.240 nan 0.000 0.521 53 T N 0.552 115.239 114.554 0.221 0.000 3.069 53 T HA 0.234 4.584 4.350 0.000 0.000 0.252 53 T C 0.213 175.027 174.700 0.190 0.000 1.053 53 T CA -0.435 61.785 62.100 0.200 0.000 0.964 53 T CB 0.067 69.004 68.868 0.115 0.000 1.005 53 T HN 0.505 nan 8.240 nan 0.000 0.532 54 D N 2.855 123.338 120.400 0.138 0.000 2.383 54 D HA 0.261 4.901 4.640 0.000 0.000 0.248 54 D C 0.843 177.042 176.300 -0.168 0.000 1.170 54 D CA 0.009 53.994 54.000 -0.025 0.000 0.977 54 D CB 1.276 42.028 40.800 -0.081 0.000 1.120 54 D HN 0.348 nan 8.370 nan 0.000 0.481 55 T N -2.946 111.279 114.554 -0.549 0.000 3.275 55 T HA 0.326 4.676 4.350 0.000 0.000 0.265 55 T C 0.134 173.685 174.700 -1.915 0.000 0.978 55 T CA -0.632 60.634 62.100 -1.389 0.000 0.923 55 T CB -0.386 67.897 68.868 -0.976 0.000 1.126 55 T HN 0.541 nan 8.240 nan 0.000 0.538 56 E N -0.627 118.768 120.200 -1.342 0.000 2.433 56 E HA 0.635 4.985 4.350 0.000 0.000 0.278 56 E C -1.767 174.646 176.600 -0.312 0.000 0.976 56 E CA -1.364 54.532 56.400 -0.839 0.000 0.793 56 E CB 1.694 31.131 29.700 -0.439 0.000 1.311 56 E HN 0.161 nan 8.360 nan 0.000 0.460 57 C N 2.132 121.396 119.300 -0.061 0.000 2.817 57 C HA 0.398 4.858 4.460 0.000 0.000 0.385 57 C C -1.419 173.570 174.990 -0.002 0.000 1.050 57 C CA -0.558 58.491 59.018 0.053 0.000 1.245 57 C CB 0.326 28.186 27.740 0.199 0.000 1.706 57 C HN 0.893 nan 8.230 nan 0.000 0.488 58 D N 3.659 124.056 120.400 -0.004 0.000 2.343 58 D HA 0.383 5.023 4.640 0.000 0.000 0.255 58 D C 0.456 176.772 176.300 0.026 0.000 1.187 58 D CA 0.117 54.123 54.000 0.010 0.000 0.875 58 D CB 0.711 41.521 40.800 0.017 0.000 1.136 58 D HN 0.658 nan 8.370 nan 0.000 0.469 59 L N 3.219 124.472 121.223 0.050 0.000 3.122 59 L HA 0.126 4.466 4.340 0.000 0.000 0.274 59 L C 1.877 178.790 176.870 0.072 0.000 1.222 59 L CA -0.224 54.654 54.840 0.063 0.000 1.028 59 L CB 0.265 42.381 42.059 0.095 0.000 1.386 59 L HN 0.417 nan 8.230 nan 0.000 0.578 60 T N -0.051 114.557 114.554 0.090 0.000 2.624 60 T HA -0.222 4.128 4.350 0.000 0.000 0.268 60 T C 1.316 176.067 174.700 0.086 0.000 1.041 60 T CA 2.095 64.263 62.100 0.113 0.000 1.159 60 T CB -0.099 68.843 68.868 0.124 0.000 0.863 60 T HN 0.326 nan 8.240 nan 0.000 0.434 61 D N 0.555 121.000 120.400 0.075 0.000 2.182 61 D HA -0.077 4.563 4.640 0.000 0.000 0.201 61 D C 2.322 178.645 176.300 0.038 0.000 0.986 61 D CA 0.815 54.853 54.000 0.063 0.000 0.847 61 D CB -0.150 40.689 40.800 0.066 0.000 0.942 61 D HN 0.424 nan 8.370 nan 0.000 0.467 62 E N 0.426 120.637 120.200 0.019 0.000 2.033 62 E HA -0.070 4.280 4.350 0.000 0.000 0.189 62 E C 2.409 178.950 176.600 -0.099 0.000 0.979 62 E CA 0.358 56.754 56.400 -0.007 0.000 0.802 62 E CB -0.450 29.249 29.700 -0.003 0.000 0.763 62 E HN 0.464 nan 8.360 nan 0.000 0.449 63 I N -0.116 120.312 120.570 -0.237 0.000 2.614 63 I HA -0.129 4.041 4.170 0.000 0.000 0.258 63 I C 2.046 178.119 176.117 -0.073 0.000 1.189 63 I CA 0.733 61.780 61.300 -0.423 0.000 1.462 63 I CB -0.796 36.983 38.000 -0.367 0.000 1.092 63 I HN -0.071 nan 8.210 nan 0.000 0.442 64 V N -1.730 118.170 119.914 -0.023 0.000 3.510 64 V HA 0.104 4.224 4.120 0.000 0.000 0.270 64 V C 2.064 178.130 176.094 -0.046 0.000 1.201 64 V CA 0.768 63.034 62.300 -0.057 0.000 1.166 64 V CB -1.472 30.341 31.823 -0.017 0.000 0.825 64 V HN 0.406 nan 8.190 nan 0.000 0.484 65 K N 0.768 121.176 120.400 0.013 0.000 2.217 65 K HA 0.010 4.330 4.320 0.000 0.000 0.202 65 K C 0.429 177.035 176.600 0.011 0.000 1.051 65 K CA 1.238 57.538 56.287 0.021 0.000 0.952 65 K CB 0.086 32.623 32.500 0.061 0.000 0.736 65 K HN 0.521 nan 8.250 nan 0.000 0.453 66 D N -0.191 120.242 120.400 0.056 0.000 2.362 66 D HA -0.013 4.627 4.640 0.000 0.000 0.232 66 D C 0.528 176.860 176.300 0.053 0.000 1.329 66 D CA -0.190 53.815 54.000 0.007 0.000 0.944 66 D CB 1.207 41.999 40.800 -0.013 0.000 1.471 66 D HN -0.108 nan 8.370 nan 0.000 0.533 67 V N 1.658 121.533 119.914 -0.066 0.000 2.913 67 V HA 0.009 4.129 4.120 0.000 0.000 0.260 67 V C 1.513 177.616 176.094 0.015 0.000 1.098 67 V CA 1.076 63.352 62.300 -0.039 0.000 1.121 67 V CB -0.444 31.207 31.823 -0.287 0.000 0.714 67 V HN 0.262 nan 8.190 nan 0.000 0.487 68 K N -0.226 120.115 120.400 -0.098 0.000 2.404 68 K HA 0.186 4.506 4.320 0.000 0.000 0.194 68 K C 0.753 177.262 176.600 -0.152 0.000 1.023 68 K CA -0.127 56.066 56.287 -0.156 0.000 1.094 68 K CB 0.126 32.449 32.500 -0.294 0.000 0.841 68 K HN 0.485 nan 8.250 nan 0.000 0.523 69 Q N 0.621 120.324 119.800 -0.163 0.000 2.312 69 Q HA 0.151 4.491 4.340 0.000 0.000 0.236 69 Q C -0.327 175.446 176.000 -0.378 0.000 0.965 69 Q CA 0.338 55.942 55.803 -0.333 0.000 0.894 69 Q CB 1.627 30.034 28.738 -0.551 0.000 1.225 69 Q HN -0.060 nan 8.270 nan 0.000 0.478 70 T N 2.615 116.926 114.554 -0.404 0.000 2.749 70 T HA 0.460 4.810 4.350 0.000 0.000 0.287 70 T C -0.741 173.748 174.700 -0.353 0.000 0.970 70 T CA -0.252 61.682 62.100 -0.277 0.000 0.980 70 T CB 0.066 68.833 68.868 -0.169 0.000 0.924 70 T HN 0.212 nan 8.240 nan 0.000 0.456 71 Y N 1.984 122.227 120.300 -0.095 0.000 2.496 71 Y HA 0.715 5.265 4.550 0.000 0.000 0.331 71 Y C -0.137 175.816 175.900 0.088 0.000 1.140 71 Y CA -1.411 56.684 58.100 -0.007 0.000 1.166 71 Y CB 1.177 39.676 38.460 0.065 0.000 1.249 71 Y HN 0.386 nan 8.280 nan 0.000 0.479 72 L N 1.965 123.371 121.223 0.306 0.000 2.409 72 L HA 0.902 5.242 4.340 0.000 0.000 0.272 72 L C -0.993 176.155 176.870 0.463 0.000 0.980 72 L CA -0.661 54.394 54.840 0.359 0.000 0.826 72 L CB 1.283 43.489 42.059 0.244 0.000 1.268 72 L HN 0.704 nan 8.230 nan 0.000 0.407 73 A N 5.070 128.189 122.820 0.500 0.000 2.386 73 A HA 1.030 5.350 4.320 0.000 0.000 0.308 73 A C -1.119 176.544 177.584 0.132 0.000 1.128 73 A CA -0.730 51.504 52.037 0.327 0.000 0.789 73 A CB 1.440 20.536 19.000 0.160 0.000 1.325 73 A HN 0.777 nan 8.150 nan 0.000 0.437 74 R N -0.049 120.400 120.500 -0.085 0.000 2.626 74 R HA 0.650 4.990 4.340 0.000 0.000 0.274 74 R C -2.140 173.799 176.300 -0.601 0.000 1.031 74 R CA -0.700 55.201 56.100 -0.331 0.000 0.898 74 R CB 1.447 31.491 30.300 -0.426 0.000 1.222 74 R HN 0.318 nan 8.270 nan 0.000 0.455 75 V N 3.495 123.018 119.914 -0.650 0.000 2.347 75 V HA 0.411 4.531 4.120 0.000 0.000 0.280 75 V C -0.736 175.041 176.094 -0.529 0.000 1.021 75 V CA -0.514 61.329 62.300 -0.763 0.000 0.847 75 V CB 0.791 31.864 31.823 -1.251 0.000 0.990 75 V HN 0.525 nan 8.190 nan 0.000 0.444 76 F N 2.288 122.097 119.950 -0.235 0.000 2.385 76 F HA 0.526 5.053 4.527 -0.000 0.000 0.336 76 F C 0.909 176.510 175.800 -0.331 0.000 1.100 76 F CA -0.065 57.775 58.000 -0.268 0.000 1.116 76 F CB 1.604 40.396 39.000 -0.347 0.000 1.166 76 F HN 0.357 nan 8.300 nan 0.000 0.511 77 S N 2.287 117.874 115.700 -0.189 0.000 2.472 77 S HA 0.693 5.163 4.470 0.000 0.000 0.303 77 S C -1.440 172.876 174.600 -0.474 0.000 1.099 77 S CA -0.557 57.502 58.200 -0.234 0.000 1.077 77 S CB 0.857 64.048 63.200 -0.016 0.000 1.031 77 S HN 0.372 nan 8.310 nan 0.000 0.487 78 Y N 1.795 122.107 120.300 0.021 0.000 2.545 78 Y HA 0.525 5.075 4.550 -0.000 0.000 0.348 78 Y C -2.247 173.640 175.900 -0.021 0.000 1.002 78 Y CA -2.331 55.785 58.100 0.028 0.000 1.039 78 Y CB 1.039 39.545 38.460 0.078 0.000 1.271 78 Y HN 0.405 nan 8.280 nan 0.000 0.467 92 P HA 0.329 nan 4.420 nan 0.000 0.277 92 P C -0.577 176.833 177.300 0.183 0.000 1.271 92 P CA -0.529 62.611 63.100 0.066 0.000 0.795 92 P CB 0.737 32.414 31.700 -0.038 0.000 1.101 93 L N 1.092 122.387 121.223 0.119 0.000 2.380 93 L HA 0.264 4.604 4.340 0.000 0.000 0.273 93 L C 0.149 177.143 176.870 0.207 0.000 1.138 93 L CA -0.402 54.509 54.840 0.120 0.000 0.832 93 L CB -0.081 41.996 42.059 0.030 0.000 1.124 93 L HN 0.527 nan 8.230 nan 0.000 0.454 94 Y N 0.889 121.175 120.300 -0.023 0.000 2.689 94 Y HA 0.792 5.342 4.550 0.000 0.000 0.333 94 Y C -1.135 174.659 175.900 -0.178 0.000 1.190 94 Y CA -1.565 56.437 58.100 -0.164 0.000 1.063 94 Y CB 1.523 39.781 38.460 -0.337 0.000 1.294 94 Y HN 0.446 nan 8.280 nan 0.000 0.466 95 E N 1.022 121.071 120.200 -0.252 0.000 2.308 95 E HA 0.422 4.772 4.350 0.000 0.000 0.275 95 E C -1.917 174.601 176.600 -0.137 0.000 0.890 95 E CA -0.652 55.594 56.400 -0.256 0.000 0.754 95 E CB 1.298 30.887 29.700 -0.185 0.000 1.207 95 E HN 0.664 nan 8.360 nan 0.000 0.426 96 N N 1.297 119.959 118.700 -0.062 0.000 2.524 96 N HA 0.325 5.065 4.740 0.000 0.000 0.283 96 N C -0.554 174.973 175.510 0.028 0.000 1.142 96 N CA -0.253 52.817 53.050 0.034 0.000 0.984 96 N CB 1.476 40.034 38.487 0.119 0.000 1.155 96 N HN 0.593 nan 8.380 nan 0.000 0.467 97 S N 0.587 116.334 115.700 0.079 0.000 2.707 97 S HA 0.634 5.104 4.470 0.000 0.000 0.276 97 S C -2.602 172.177 174.600 0.298 0.000 1.179 97 S CA -1.148 57.126 58.200 0.123 0.000 0.992 97 S CB 0.992 64.224 63.200 0.053 0.000 1.030 97 S HN 0.235 nan 8.310 nan 0.000 0.554 98 P HA 0.258 nan 4.420 nan 0.000 0.274 98 P C -0.481 177.088 177.300 0.448 0.000 1.231 98 P CA -0.402 62.934 63.100 0.393 0.000 0.790 98 P CB 0.253 32.196 31.700 0.404 0.000 0.951 99 E N 0.778 121.123 120.200 0.243 0.000 2.404 99 E HA 0.216 4.567 4.350 0.000 0.000 0.261 99 E C -0.835 175.790 176.600 0.042 0.000 1.074 99 E CA 0.342 56.837 56.400 0.157 0.000 0.917 99 E CB 0.263 30.012 29.700 0.082 0.000 0.965 99 E HN 0.314 nan 8.360 nan 0.000 0.433 100 F N 0.885 120.639 119.950 -0.327 0.000 2.617 100 F HA 0.216 4.743 4.527 0.000 0.000 0.325 100 F C -1.122 174.522 175.800 -0.260 0.000 1.179 100 F CA -0.528 57.109 58.000 -0.604 0.000 0.965 100 F CB 1.746 39.696 39.000 -1.749 0.000 1.232 100 F HN 0.132 nan 8.300 nan 0.000 0.461 101 T N 8.656 122.766 114.554 -0.741 0.000 2.874 101 T HA 0.251 4.601 4.350 0.000 0.000 0.321 101 T C -2.026 172.225 174.700 -0.748 0.000 1.075 101 T CA -1.252 60.534 62.100 -0.523 0.000 0.966 101 T CB 1.441 70.172 68.868 -0.229 0.000 1.001 101 T HN 0.324 nan 8.240 nan 0.000 0.476 102 P HA -0.228 nan 4.420 nan 0.000 0.216 102 P C 1.114 178.500 177.300 0.143 0.000 1.167 102 P CA 1.153 64.076 63.100 -0.296 0.000 0.914 102 P CB 0.016 31.805 31.700 0.147 0.000 0.793 103 Y N -0.267 120.113 120.300 0.133 0.000 2.151 103 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 103 Y C 2.078 178.141 175.900 0.271 0.000 1.166 103 Y CA 1.627 59.882 58.100 0.258 0.000 1.163 103 Y CB -0.857 37.657 38.460 0.089 0.000 0.974 103 Y HN -0.150 nan 8.280 nan 0.000 0.511 104 L N -1.032 120.309 121.223 0.195 0.000 2.446 104 L HA -0.005 4.335 4.340 0.000 0.000 0.219 104 L C 1.441 178.311 176.870 0.001 0.000 1.116 104 L CA 0.909 55.800 54.840 0.084 0.000 0.844 104 L CB -0.136 41.957 42.059 0.056 0.000 0.970 104 L HN 0.219 nan 8.230 nan 0.000 0.457 105 E N -1.624 118.553 120.200 -0.037 0.000 2.474 105 E HA 0.046 4.396 4.350 0.000 0.000 0.215 105 E C 0.727 177.401 176.600 0.123 0.000 0.867 105 E CA -0.096 56.329 56.400 0.041 0.000 1.135 105 E CB 0.605 30.368 29.700 0.104 0.000 1.147 105 E HN 0.066 nan 8.360 nan 0.000 0.534 106 T N 1.661 116.269 114.554 0.090 0.000 2.946 106 T HA 0.013 4.364 4.350 0.000 0.000 0.311 106 T C 0.214 174.881 174.700 -0.055 0.000 1.063 106 T CA -0.183 61.957 62.100 0.068 0.000 1.139 106 T CB 0.218 68.985 68.868 -0.168 0.000 0.994 106 T HN -0.037 nan 8.240 nan 0.000 0.547 107 N N 3.788 122.465 118.700 -0.039 0.000 2.525 107 N HA 0.222 4.962 4.740 0.000 0.000 0.271 107 N C -0.322 175.119 175.510 -0.115 0.000 1.194 107 N CA -0.254 52.756 53.050 -0.067 0.000 0.964 107 N CB 0.736 39.206 38.487 -0.028 0.000 1.126 107 N HN 0.559 nan 8.380 nan 0.000 0.452 108 L N 1.306 122.458 121.223 -0.119 0.000 2.281 108 L HA 0.306 4.646 4.340 0.000 0.000 0.285 108 L C 1.508 178.352 176.870 -0.042 0.000 1.074 108 L CA -0.690 54.085 54.840 -0.108 0.000 0.817 108 L CB 0.512 42.487 42.059 -0.141 0.000 1.168 108 L HN 0.470 nan 8.230 nan 0.000 0.434 109 G N 2.235 111.023 108.800 -0.019 0.000 2.664 109 G HA2 0.029 3.989 3.960 0.000 0.000 0.242 109 G HA3 0.029 3.989 3.960 0.000 0.000 0.242 109 G C -0.238 174.679 174.900 0.029 0.000 1.225 109 G CA -0.361 44.741 45.100 0.003 0.000 0.849 109 G HN 0.709 nan 8.290 nan 0.000 0.581 110 Q N 0.853 120.667 119.800 0.024 0.000 2.274 110 Q HA 0.147 4.487 4.340 0.000 0.000 0.280 110 Q C -1.997 174.030 176.000 0.045 0.000 1.047 110 Q CA -1.024 54.800 55.803 0.035 0.000 0.907 110 Q CB 0.593 29.344 28.738 0.023 0.000 1.171 110 Q HN 0.217 nan 8.270 nan 0.000 0.381 111 P HA 0.187 nan 4.420 nan 0.000 0.275 111 P C -1.254 176.052 177.300 0.011 0.000 1.266 111 P CA -0.330 62.795 63.100 0.043 0.000 0.793 111 P CB 0.897 32.633 31.700 0.060 0.000 1.074 112 T N 0.603 115.142 114.554 -0.025 0.000 3.011 112 T HA 0.407 4.757 4.350 0.000 0.000 0.303 112 T C -0.079 174.589 174.700 -0.053 0.000 0.997 112 T CA -0.387 61.697 62.100 -0.026 0.000 1.007 112 T CB 0.220 69.073 68.868 -0.026 0.000 1.017 112 T HN 0.170 nan 8.240 nan 0.000 0.443 113 I N 3.355 123.905 120.570 -0.033 0.000 2.505 113 I HA 0.074 4.244 4.170 0.000 0.000 0.287 113 I C 1.885 177.938 176.117 -0.107 0.000 1.104 113 I CA 0.026 61.297 61.300 -0.048 0.000 1.387 113 I CB 0.993 39.004 38.000 0.018 0.000 1.404 113 I HN 0.755 nan 8.210 nan 0.000 0.528 114 Q N 4.916 124.644 119.800 -0.120 0.000 2.172 114 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 114 Q C 0.338 176.208 176.000 -0.218 0.000 0.964 114 Q CA 1.207 56.928 55.803 -0.136 0.000 0.855 114 Q CB 0.392 29.068 28.738 -0.104 0.000 0.918 114 Q HN 0.924 nan 8.270 nan 0.000 0.444 115 S N -2.174 113.349 115.700 -0.294 0.000 2.621 115 S HA 0.455 4.925 4.470 0.000 0.000 0.271 115 S C -1.686 172.647 174.600 -0.445 0.000 1.131 115 S CA -0.641 57.249 58.200 -0.517 0.000 0.962 115 S CB 0.343 63.364 63.200 -0.298 0.000 1.199 115 S HN 0.406 nan 8.310 nan 0.000 0.474 116 F N -0.706 119.201 119.950 -0.071 0.000 2.660 116 F HA 0.731 5.258 4.527 0.000 0.000 0.320 116 F C -1.242 174.513 175.800 -0.076 0.000 1.099 116 F CA -0.899 57.033 58.000 -0.114 0.000 1.061 116 F CB 0.403 39.286 39.000 -0.194 0.000 1.300 116 F HN 0.947 nan 8.300 nan 0.000 0.479 117 E N 1.571 121.863 120.200 0.154 0.000 2.212 117 E HA 0.566 4.916 4.350 0.000 0.000 0.268 117 E C -1.465 175.153 176.600 0.030 0.000 0.902 117 E CA -1.111 55.343 56.400 0.090 0.000 0.779 117 E CB 2.912 32.632 29.700 0.033 0.000 1.172 117 E HN 0.744 nan 8.360 nan 0.000 0.409 118 Q N 1.748 121.562 119.800 0.022 0.000 2.241 118 Q HA 0.416 4.756 4.340 0.000 0.000 0.254 118 Q C -1.250 174.740 176.000 -0.017 0.000 0.917 118 Q CA -0.857 54.934 55.803 -0.021 0.000 0.919 118 Q CB 1.699 30.426 28.738 -0.018 0.000 1.237 118 Q HN 0.556 nan 8.270 nan 0.000 0.434 119 V N 4.324 124.219 119.914 -0.032 0.000 2.467 119 V HA 0.406 4.526 4.120 0.000 0.000 0.260 119 V C 0.653 176.731 176.094 -0.026 0.000 0.963 119 V CA 0.254 62.540 62.300 -0.023 0.000 0.856 119 V CB 0.095 31.903 31.823 -0.024 0.000 1.087 119 V HN 1.130 nan 8.190 nan 0.000 0.467 120 G N 3.525 112.313 108.800 -0.020 0.000 3.487 120 G HA2 -0.349 3.611 3.960 0.000 0.000 0.295 120 G HA3 -0.349 3.611 3.960 0.000 0.000 0.295 120 G C 0.943 175.827 174.900 -0.026 0.000 1.454 120 G CA 0.924 46.013 45.100 -0.017 0.000 1.039 120 G HN 0.933 nan 8.290 nan 0.000 0.624 121 T N 1.574 116.109 114.554 -0.032 0.000 3.174 121 T HA 0.554 4.904 4.350 0.000 0.000 0.269 121 T C 0.329 174.987 174.700 -0.069 0.000 1.017 121 T CA 0.996 63.071 62.100 -0.041 0.000 0.899 121 T CB -0.333 68.522 68.868 -0.022 0.000 1.077 121 T HN 0.567 nan 8.240 nan 0.000 0.552 122 K N 0.210 120.563 120.400 -0.079 0.000 2.482 122 K HA 0.757 5.077 4.320 0.000 0.000 0.257 122 K C -1.629 174.895 176.600 -0.126 0.000 0.969 122 K CA -0.956 55.268 56.287 -0.104 0.000 0.842 122 K CB 2.886 35.342 32.500 -0.072 0.000 1.359 122 K HN -0.066 nan 8.250 nan 0.000 0.441 123 V N 1.599 121.410 119.914 -0.172 0.000 2.686 123 V HA 0.249 4.369 4.120 0.000 0.000 0.306 123 V C -1.122 174.864 176.094 -0.181 0.000 1.065 123 V CA -1.001 61.185 62.300 -0.190 0.000 0.894 123 V CB 1.768 33.408 31.823 -0.306 0.000 1.004 123 V HN 0.784 nan 8.190 nan 0.000 0.424 124 N N 3.963 122.600 118.700 -0.105 0.000 2.589 124 N HA 0.340 5.080 4.740 0.000 0.000 0.232 124 N C -0.912 174.570 175.510 -0.046 0.000 1.015 124 N CA -0.201 52.807 53.050 -0.070 0.000 0.931 124 N CB 1.343 39.806 38.487 -0.039 0.000 1.150 124 N HN 0.400 nan 8.380 nan 0.000 0.512 125 V N 3.179 123.043 119.914 -0.082 0.000 2.461 125 V HA 0.285 4.405 4.120 0.000 0.000 0.275 125 V C 0.360 176.492 176.094 0.063 0.000 1.047 125 V CA -0.224 62.054 62.300 -0.035 0.000 0.955 125 V CB 0.963 32.648 31.823 -0.231 0.000 0.988 125 V HN 0.650 nan 8.190 nan 0.000 0.471 126 T N 4.922 119.484 114.554 0.014 0.000 2.771 126 T HA 0.458 4.808 4.350 0.000 0.000 0.281 126 T C -0.237 174.436 174.700 -0.046 0.000 0.982 126 T CA -0.353 61.731 62.100 -0.025 0.000 0.978 126 T CB 1.496 70.329 68.868 -0.059 0.000 0.930 126 T HN 0.330 nan 8.240 nan 0.000 0.447 127 V N 3.727 123.590 119.914 -0.086 0.000 2.364 127 V HA 0.233 4.353 4.120 0.000 0.000 0.272 127 V C 0.729 176.706 176.094 -0.194 0.000 1.036 127 V CA -0.785 61.399 62.300 -0.193 0.000 0.880 127 V CB 1.069 32.612 31.823 -0.467 0.000 0.991 127 V HN 0.861 nan 8.190 nan 0.000 0.460 128 E N 3.541 123.656 120.200 -0.142 0.000 2.406 128 E HA -0.044 4.306 4.350 0.000 0.000 0.258 128 E C -0.454 176.102 176.600 -0.074 0.000 1.043 128 E CA -0.368 55.980 56.400 -0.087 0.000 0.929 128 E CB 0.406 30.068 29.700 -0.063 0.000 0.969 128 E HN 0.676 nan 8.360 nan 0.000 0.462 129 D N 4.843 125.230 120.400 -0.022 0.000 2.359 129 D HA -0.006 4.634 4.640 0.000 0.000 0.250 129 D C -0.268 176.073 176.300 0.069 0.000 1.264 129 D CA 0.153 54.186 54.000 0.055 0.000 0.911 129 D CB 0.317 41.170 40.800 0.089 0.000 1.056 129 D HN 0.405 nan 8.370 nan 0.000 0.499 130 E N 2.525 122.774 120.200 0.083 0.000 2.390 130 E HA 0.104 4.454 4.350 0.000 0.000 0.261 130 E C 0.333 176.991 176.600 0.096 0.000 1.076 130 E CA -0.637 55.805 56.400 0.071 0.000 0.905 130 E CB 0.752 30.490 29.700 0.063 0.000 0.984 130 E HN 0.467 nan 8.360 nan 0.000 0.427 131 R N 0.838 121.379 120.500 0.068 0.000 2.531 131 R HA 0.308 4.648 4.340 0.000 0.000 0.273 131 R C 0.010 176.356 176.300 0.077 0.000 1.070 131 R CA -0.598 55.553 56.100 0.085 0.000 1.112 131 R CB 0.760 31.091 30.300 0.052 0.000 1.049 131 R HN 0.488 nan 8.270 nan 0.000 0.508 132 T N -1.328 113.319 114.554 0.154 0.000 2.870 132 T HA 0.257 4.607 4.350 0.000 0.000 0.277 132 T C 0.915 175.725 174.700 0.183 0.000 1.000 132 T CA -1.134 61.100 62.100 0.224 0.000 0.982 132 T CB 0.893 70.026 68.868 0.441 0.000 1.249 132 T HN 0.358 nan 8.240 nan 0.000 0.589 133 L N 0.509 121.896 121.223 0.273 0.000 2.509 133 L HA 0.254 4.594 4.340 0.000 0.000 0.222 133 L C 0.591 177.689 176.870 0.381 0.000 1.123 133 L CA 0.501 55.493 54.840 0.255 0.000 0.856 133 L CB -0.405 41.789 42.059 0.225 0.000 0.985 133 L HN 0.530 nan 8.230 nan 0.000 0.456 134 V N 1.943 122.021 119.914 0.272 0.000 2.450 134 V HA 0.020 4.140 4.120 0.000 0.000 0.281 134 V C 1.003 177.176 176.094 0.131 0.000 1.019 134 V CA -0.090 62.258 62.300 0.080 0.000 1.062 134 V CB 0.114 31.837 31.823 -0.168 0.000 0.979 134 V HN 0.304 nan 8.190 nan 0.000 0.477 135 R N 4.329 124.854 120.500 0.041 0.000 2.543 135 R HA 0.760 5.100 4.340 0.000 0.000 0.268 135 R C 0.134 176.379 176.300 -0.091 0.000 1.067 135 R CA -0.734 55.303 56.100 -0.106 0.000 1.142 135 R CB 0.841 31.037 30.300 -0.174 0.000 1.110 135 R HN 0.631 nan 8.270 nan 0.000 0.549 136 R N 1.331 121.759 120.500 -0.120 0.000 3.170 136 R HA -0.016 4.324 4.340 0.000 0.000 0.257 136 R C -1.400 174.849 176.300 -0.085 0.000 1.139 136 R CA -0.453 55.597 56.100 -0.083 0.000 1.158 136 R CB 0.565 30.830 30.300 -0.058 0.000 1.269 136 R HN 0.849 nan 8.270 nan 0.000 0.459 137 N N 2.930 121.587 118.700 -0.073 0.000 2.727 137 N HA -0.256 4.484 4.740 0.000 0.000 0.249 137 N C -0.333 175.128 175.510 -0.081 0.000 1.048 137 N CA 1.642 54.654 53.050 -0.063 0.000 0.714 137 N CB -1.403 37.056 38.487 -0.046 0.000 0.959 137 N HN 0.981 nan 8.380 nan 0.000 0.544 138 N N -1.575 117.058 118.700 -0.112 0.000 2.758 138 N HA -0.271 4.469 4.740 0.000 0.000 0.248 138 N C -1.023 174.377 175.510 -0.183 0.000 1.076 138 N CA 1.210 54.175 53.050 -0.142 0.000 0.696 138 N CB -0.839 37.594 38.487 -0.089 0.000 0.979 138 N HN 0.729 nan 8.380 nan 0.000 0.550 139 T N -3.133 111.275 114.554 -0.244 0.000 2.802 139 T HA 0.556 4.906 4.350 0.000 0.000 0.311 139 T C -0.769 173.743 174.700 -0.314 0.000 1.405 139 T CA -0.802 61.155 62.100 -0.239 0.000 1.016 139 T CB 0.959 69.782 68.868 -0.074 0.000 1.352 139 T HN 0.070 nan 8.240 nan 0.000 0.498 140 F N 1.008 120.973 119.950 0.025 0.000 2.408 140 F HA 0.576 5.103 4.527 0.000 0.000 0.344 140 F C 0.501 176.324 175.800 0.039 0.000 1.112 140 F CA -1.260 56.761 58.000 0.035 0.000 1.096 140 F CB 0.989 40.019 39.000 0.049 0.000 1.129 140 F HN 0.406 nan 8.300 nan 0.000 0.486 141 L N 2.784 124.140 121.223 0.223 0.000 2.436 141 L HA 0.290 4.631 4.340 0.000 0.000 0.265 141 L C 0.729 177.706 176.870 0.179 0.000 1.168 141 L CA -0.435 54.493 54.840 0.145 0.000 0.815 141 L CB 1.012 43.118 42.059 0.079 0.000 1.109 141 L HN 0.758 nan 8.230 nan 0.000 0.462 142 S N 1.437 117.226 115.700 0.148 0.000 2.655 142 S HA 0.149 4.619 4.470 0.000 0.000 0.265 142 S C 0.667 175.386 174.600 0.198 0.000 1.240 142 S CA -0.668 57.629 58.200 0.161 0.000 0.986 142 S CB 1.029 64.310 63.200 0.135 0.000 0.985 142 S HN 0.518 nan 8.310 nan 0.000 0.562 143 L N 0.290 121.651 121.223 0.229 0.000 2.217 143 L HA 0.202 4.543 4.340 0.000 0.000 0.211 143 L C 2.562 179.606 176.870 0.290 0.000 1.107 143 L CA 1.539 56.562 54.840 0.305 0.000 0.783 143 L CB -1.057 41.165 42.059 0.273 0.000 0.919 143 L HN 0.867 nan 8.230 nan 0.000 0.442 144 R N -0.151 120.474 120.500 0.209 0.000 2.073 144 R HA -0.099 4.241 4.340 0.000 0.000 0.229 144 R C 1.817 178.197 176.300 0.133 0.000 1.120 144 R CA 1.576 57.774 56.100 0.163 0.000 0.967 144 R CB -0.620 29.765 30.300 0.141 0.000 0.862 144 R HN 0.323 nan 8.270 nan 0.000 0.436 145 D N -0.417 120.051 120.400 0.114 0.000 2.182 145 D HA -0.124 4.517 4.640 0.000 0.000 0.201 145 D C 1.693 178.022 176.300 0.049 0.000 0.986 145 D CA 1.397 55.441 54.000 0.072 0.000 0.847 145 D CB 0.117 40.955 40.800 0.063 0.000 0.942 145 D HN 0.155 nan 8.370 nan 0.000 0.467 146 V N -0.159 119.784 119.914 0.048 0.000 2.374 146 V HA -0.090 4.030 4.120 0.000 0.000 0.241 146 V C 1.872 177.933 176.094 -0.055 0.000 1.034 146 V CA 0.939 63.202 62.300 -0.062 0.000 1.037 146 V CB -0.413 31.313 31.823 -0.163 0.000 0.682 146 V HN 0.014 nan 8.190 nan 0.000 0.463 147 F N 0.769 120.816 119.950 0.161 0.000 2.615 147 F HA 0.399 4.926 4.527 0.000 0.000 0.297 147 F C 1.919 177.789 175.800 0.117 0.000 1.124 147 F CA 0.583 58.648 58.000 0.109 0.000 1.451 147 F CB -0.923 38.014 39.000 -0.104 0.000 1.103 147 F HN 0.280 nan 8.300 nan 0.000 0.569 148 G N 1.093 110.020 108.800 0.211 0.000 2.672 148 G HA2 -0.440 3.520 3.960 0.000 0.000 0.324 148 G HA3 -0.440 3.520 3.960 0.000 0.000 0.324 148 G C 1.336 176.304 174.900 0.114 0.000 1.286 148 G CA 0.814 45.994 45.100 0.134 0.000 1.004 148 G HN 0.334 nan 8.290 nan 0.000 0.548 149 K N 0.975 121.430 120.400 0.091 0.000 2.360 149 K HA -0.023 4.298 4.320 0.000 0.000 0.201 149 K C 1.760 178.395 176.600 0.059 0.000 1.046 149 K CA 1.109 57.432 56.287 0.059 0.000 0.945 149 K CB -0.112 32.416 32.500 0.048 0.000 0.750 149 K HN 0.442 nan 8.250 nan 0.000 0.464 150 D N 0.816 121.287 120.400 0.118 0.000 2.310 150 D HA -0.078 4.562 4.640 0.000 0.000 0.212 150 D C 0.333 176.609 176.300 -0.041 0.000 0.965 150 D CA 0.611 54.665 54.000 0.091 0.000 0.879 150 D CB 0.095 41.036 40.800 0.234 0.000 0.921 150 D HN 0.073 nan 8.370 nan 0.000 0.510 151 L N 1.114 122.306 121.223 -0.052 0.000 2.317 151 L HA 0.426 4.767 4.340 0.000 0.000 0.281 151 L C -0.605 176.132 176.870 -0.221 0.000 1.024 151 L CA -0.714 54.000 54.840 -0.210 0.000 0.810 151 L CB 1.376 43.303 42.059 -0.220 0.000 1.240 151 L HN -0.075 nan 8.230 nan 0.000 0.427 152 I N 0.974 121.370 120.570 -0.291 0.000 2.722 152 I HA 0.520 4.690 4.170 0.000 0.000 0.295 152 I C -1.760 174.207 176.117 -0.251 0.000 1.161 152 I CA -0.716 60.462 61.300 -0.205 0.000 1.032 152 I CB 2.090 40.047 38.000 -0.072 0.000 1.244 152 I HN 0.509 nan 8.210 nan 0.000 0.421 153 Y N 2.424 122.739 120.300 0.024 0.000 2.387 153 Y HA 0.692 5.242 4.550 0.000 0.000 0.336 153 Y C 0.440 176.576 175.900 0.393 0.000 1.067 153 Y CA -0.487 57.713 58.100 0.168 0.000 1.114 153 Y CB 2.295 40.851 38.460 0.161 0.000 1.208 153 Y HN 0.686 nan 8.280 nan 0.000 0.458 154 T N 1.285 116.192 114.554 0.588 0.000 2.863 154 T HA 0.618 4.968 4.350 0.000 0.000 0.285 154 T C -1.311 173.520 174.700 0.218 0.000 1.009 154 T CA -0.833 61.545 62.100 0.464 0.000 0.989 154 T CB 1.640 70.667 68.868 0.264 0.000 1.004 154 T HN 0.415 nan 8.240 nan 0.000 0.455 155 L N 2.895 124.066 121.223 -0.088 0.000 2.317 155 L HA 0.645 4.985 4.340 0.000 0.000 0.281 155 L C -1.400 175.565 176.870 0.159 0.000 1.024 155 L CA -1.112 53.550 54.840 -0.296 0.000 0.810 155 L CB 1.248 42.729 42.059 -0.964 0.000 1.240 155 L HN 0.837 nan 8.230 nan 0.000 0.427 156 Y N 6.471 126.833 120.300 0.104 0.000 2.555 156 Y HA 0.502 5.052 4.550 0.000 0.000 0.326 156 Y C -1.293 174.734 175.900 0.212 0.000 0.984 156 Y CA -0.768 57.429 58.100 0.162 0.000 1.298 156 Y CB 0.247 38.800 38.460 0.155 0.000 1.094 156 Y HN 0.647 nan 8.280 nan 0.000 0.500 157 Y N 2.718 122.898 120.300 -0.200 0.000 2.772 157 Y HA 0.933 5.483 4.550 0.000 0.000 0.324 157 Y C -1.482 174.297 175.900 -0.201 0.000 1.169 157 Y CA -2.340 55.569 58.100 -0.318 0.000 1.198 157 Y CB 0.849 39.290 38.460 -0.032 0.000 1.402 157 Y HN 0.417 nan 8.280 nan 0.000 0.577 158 W N -1.231 119.978 121.300 -0.150 0.000 3.524 158 W HA 0.389 5.049 4.660 0.000 0.000 0.287 158 W C -1.927 174.338 176.519 -0.423 0.000 1.247 158 W CA -1.702 55.462 57.345 -0.301 0.000 1.197 158 W CB 0.898 30.160 29.460 -0.330 0.000 1.323 158 W HN 0.712 nan 8.180 nan 0.000 0.567 159 K N 3.468 123.668 120.400 -0.333 0.000 2.166 159 K HA 0.241 4.561 4.320 0.000 0.000 0.273 159 K C 0.694 177.120 176.600 -0.289 0.000 1.095 159 K CA 0.188 55.964 56.287 -0.851 0.000 0.985 159 K CB 0.544 32.674 32.500 -0.615 0.000 1.172 159 K HN 0.586 nan 8.250 nan 0.000 0.401 165 K N 0.902 121.217 120.400 -0.141 0.000 2.203 165 K HA 0.737 5.057 4.320 0.000 0.000 0.251 165 K C -0.543 175.892 176.600 -0.276 0.000 0.944 165 K CA -0.828 55.326 56.287 -0.221 0.000 0.829 165 K CB 2.697 35.117 32.500 -0.133 0.000 1.125 165 K HN 0.424 nan 8.250 nan 0.000 0.430 166 K N 0.681 120.792 120.400 -0.482 0.000 2.532 166 K HA 0.419 4.739 4.320 0.000 0.000 0.265 166 K C -1.071 175.203 176.600 -0.543 0.000 0.948 166 K CA -0.823 55.112 56.287 -0.586 0.000 0.842 166 K CB 2.390 34.271 32.500 -1.032 0.000 1.392 166 K HN 0.846 nan 8.250 nan 0.000 0.436 167 T N -2.068 112.368 114.554 -0.197 0.000 2.841 167 T HA 0.895 5.245 4.350 0.000 0.000 0.296 167 T C -1.251 173.603 174.700 0.258 0.000 1.166 167 T CA -0.919 61.230 62.100 0.083 0.000 1.007 167 T CB 2.077 71.015 68.868 0.117 0.000 1.253 167 T HN 0.705 nan 8.240 nan 0.000 0.511 168 A N 0.975 123.962 122.820 0.279 0.000 2.612 168 A HA 0.828 5.148 4.320 0.000 0.000 0.293 168 A C -1.506 176.312 177.584 0.390 0.000 1.075 168 A CA -1.092 51.132 52.037 0.312 0.000 0.680 168 A CB 1.554 20.752 19.000 0.331 0.000 1.279 168 A HN 0.894 nan 8.150 nan 0.000 0.411 169 K N 0.062 120.681 120.400 0.365 0.000 2.469 169 K HA 0.782 5.102 4.320 0.000 0.000 0.254 169 K C -1.178 175.520 176.600 0.164 0.000 0.939 169 K CA -0.595 55.884 56.287 0.320 0.000 0.812 169 K CB 2.487 35.093 32.500 0.177 0.000 1.301 169 K HN 0.732 nan 8.250 nan 0.000 0.433 170 T N 0.120 114.676 114.554 0.004 0.000 2.900 170 T HA 0.227 4.577 4.350 0.000 0.000 0.303 170 T C -0.812 173.823 174.700 -0.107 0.000 1.142 170 T CA -0.771 61.227 62.100 -0.171 0.000 1.007 170 T CB 0.835 69.370 68.868 -0.555 0.000 1.156 170 T HN 0.743 nan 8.240 nan 0.000 0.490 171 N N 1.993 120.645 118.700 -0.081 0.000 2.273 171 N HA 0.179 4.919 4.740 0.000 0.000 0.231 171 N C 0.291 175.776 175.510 -0.041 0.000 1.134 171 N CA -0.157 52.863 53.050 -0.051 0.000 0.856 171 N CB 0.221 38.691 38.487 -0.028 0.000 1.068 171 N HN 0.774 nan 8.380 nan 0.000 0.510 172 T N -2.806 111.712 114.554 -0.060 0.000 2.572 172 T HA 0.386 4.736 4.350 0.000 0.000 0.274 172 T C -0.401 174.303 174.700 0.007 0.000 0.949 172 T CA -0.626 61.457 62.100 -0.027 0.000 1.126 172 T CB 0.465 69.297 68.868 -0.061 0.000 1.478 172 T HN -0.110 nan 8.240 nan 0.000 0.492 173 N N 0.738 119.426 118.700 -0.021 0.000 2.380 173 N HA 0.403 5.143 4.740 0.000 0.000 0.255 173 N C -1.071 174.333 175.510 -0.176 0.000 1.158 173 N CA -0.311 52.705 53.050 -0.057 0.000 0.878 173 N CB 0.304 38.780 38.487 -0.019 0.000 1.138 173 N HN 0.519 nan 8.380 nan 0.000 0.509 174 E N -0.393 119.630 120.200 -0.295 0.000 2.372 174 E HA 0.310 4.660 4.350 0.000 0.000 0.279 174 E C -1.338 175.003 176.600 -0.431 0.000 0.946 174 E CA -0.632 55.614 56.400 -0.257 0.000 0.769 174 E CB 1.680 31.309 29.700 -0.119 0.000 1.230 174 E HN -0.031 nan 8.360 nan 0.000 0.442 175 F N 1.963 121.856 119.950 -0.094 0.000 2.467 175 F HA 0.358 4.885 4.527 0.000 0.000 0.336 175 F C -0.404 175.301 175.800 -0.157 0.000 1.123 175 F CA -0.900 57.030 58.000 -0.115 0.000 0.964 175 F CB 1.310 40.211 39.000 -0.165 0.000 1.136 175 F HN 0.118 nan 8.300 nan 0.000 0.447 176 L N 6.887 128.131 121.223 0.035 0.000 2.294 176 L HA 0.643 4.983 4.340 0.000 0.000 0.283 176 L C -0.636 176.208 176.870 -0.044 0.000 1.015 176 L CA -0.389 54.432 54.840 -0.033 0.000 0.831 176 L CB 0.621 42.662 42.059 -0.030 0.000 1.217 176 L HN 0.745 nan 8.230 nan 0.000 0.420 177 I N 0.582 121.078 120.570 -0.123 0.000 3.145 177 I HA 0.588 4.758 4.170 0.000 0.000 0.313 177 I C -0.822 175.209 176.117 -0.144 0.000 1.122 177 I CA -0.971 60.249 61.300 -0.133 0.000 0.987 177 I CB 2.547 40.387 38.000 -0.267 0.000 1.236 177 I HN 0.294 nan 8.210 nan 0.000 0.453 178 D N 2.207 122.555 120.400 -0.087 0.000 2.312 178 D HA 0.611 5.252 4.640 0.000 0.000 0.248 178 D C -0.439 175.773 176.300 -0.147 0.000 1.086 178 D CA 0.081 54.035 54.000 -0.078 0.000 0.948 178 D CB 2.474 43.271 40.800 -0.004 0.000 1.162 178 D HN 0.586 nan 8.370 nan 0.000 0.446 179 V N -1.885 117.931 119.914 -0.164 0.000 3.147 179 V HA 0.385 4.505 4.120 0.000 0.000 0.299 179 V C -1.239 174.831 176.094 -0.040 0.000 1.302 179 V CA -1.144 60.988 62.300 -0.280 0.000 1.015 179 V CB 2.287 33.699 31.823 -0.684 0.000 1.086 179 V HN 0.203 nan 8.190 nan 0.000 0.437 180 D N 2.637 123.128 120.400 0.153 0.000 2.264 180 D HA 0.276 4.917 4.640 0.000 0.000 0.250 180 D C 0.046 176.422 176.300 0.127 0.000 1.113 180 D CA -0.097 53.995 54.000 0.153 0.000 0.871 180 D CB 1.551 42.466 40.800 0.191 0.000 1.167 180 D HN 0.672 nan 8.370 nan 0.000 0.447 181 K N 1.153 121.592 120.400 0.065 0.000 2.414 181 K HA 0.165 4.485 4.320 0.000 0.000 0.272 181 K C 1.158 177.793 176.600 0.059 0.000 0.993 181 K CA 0.819 57.135 56.287 0.048 0.000 0.964 181 K CB 0.652 33.168 32.500 0.028 0.000 0.925 181 K HN 0.634 nan 8.250 nan 0.000 0.487 182 G N 3.314 112.144 108.800 0.051 0.000 2.900 182 G HA2 -0.236 3.724 3.960 0.000 0.000 0.223 182 G HA3 -0.236 3.724 3.960 0.000 0.000 0.223 182 G C -0.280 174.652 174.900 0.054 0.000 1.293 182 G CA 0.160 45.287 45.100 0.044 0.000 0.792 182 G HN 0.640 nan 8.290 nan 0.000 0.527 183 E N 2.120 122.366 120.200 0.077 0.000 2.398 183 E HA 0.434 4.784 4.350 0.000 0.000 0.263 183 E C 0.183 176.850 176.600 0.112 0.000 1.046 183 E CA -0.156 56.279 56.400 0.059 0.000 0.908 183 E CB 0.373 30.090 29.700 0.028 0.000 0.963 183 E HN 0.537 nan 8.360 nan 0.000 0.431 184 N N 0.836 119.548 118.700 0.021 0.000 2.492 184 N HA 0.317 5.057 4.740 0.000 0.000 0.289 184 N C -1.067 174.391 175.510 -0.086 0.000 1.133 184 N CA -0.302 52.767 53.050 0.031 0.000 0.961 184 N CB 0.589 39.065 38.487 -0.018 0.000 1.186 184 N HN 0.273 nan 8.380 nan 0.000 0.493 185 Y N -0.410 119.690 120.300 -0.334 0.000 2.446 185 Y HA 0.504 5.054 4.550 0.000 0.000 0.345 185 Y C -0.248 175.010 175.900 -1.069 0.000 0.984 185 Y CA -0.887 56.811 58.100 -0.670 0.000 1.058 185 Y CB 1.329 39.352 38.460 -0.728 0.000 1.220 185 Y HN 0.401 nan 8.280 nan 0.000 0.455 186 C N 3.146 121.709 119.300 -1.229 0.000 2.454 186 C HA 0.775 5.235 4.460 0.000 0.000 0.336 186 C C -0.763 173.271 174.990 -1.594 0.000 1.189 186 C CA -0.958 57.331 59.018 -1.215 0.000 1.877 186 C CB 0.019 27.109 27.740 -1.082 0.000 2.348 186 C HN 0.617 nan 8.230 nan 0.000 0.508 187 F N 0.573 120.245 119.950 -0.463 0.000 2.629 187 F HA 0.734 5.261 4.527 0.000 0.000 0.316 187 F C 0.184 175.897 175.800 -0.146 0.000 1.081 187 F CA -0.602 57.213 58.000 -0.307 0.000 0.954 187 F CB 1.584 40.455 39.000 -0.215 0.000 1.337 187 F HN 0.494 nan 8.300 nan 0.000 0.474 188 S N 0.912 116.707 115.700 0.158 0.000 2.548 188 S HA 0.694 5.164 4.470 0.000 0.000 0.278 188 S C -1.701 172.973 174.600 0.123 0.000 1.150 188 S CA -0.621 57.671 58.200 0.153 0.000 0.907 188 S CB 1.031 64.361 63.200 0.216 0.000 1.108 188 S HN 1.074 nan 8.310 nan 0.000 0.459 189 V N 2.269 122.238 119.914 0.092 0.000 3.046 189 V HA 0.833 4.953 4.120 0.000 0.000 0.316 189 V C -1.148 175.041 176.094 0.158 0.000 1.104 189 V CA -0.570 61.794 62.300 0.106 0.000 1.006 189 V CB 1.865 33.751 31.823 0.105 0.000 1.058 189 V HN 0.899 nan 8.190 nan 0.000 0.440 190 Q N 1.239 121.180 119.800 0.236 0.000 2.331 190 Q HA 0.746 5.086 4.340 0.000 0.000 0.272 190 Q C -0.666 175.531 176.000 0.328 0.000 1.062 190 Q CA -0.644 55.288 55.803 0.216 0.000 0.806 190 Q CB 2.458 31.273 28.738 0.127 0.000 1.312 190 Q HN 1.262 nan 8.270 nan 0.000 0.431 191 A N 1.730 124.711 122.820 0.269 0.000 2.371 191 A HA 0.679 4.999 4.320 0.000 0.000 0.257 191 A C -0.509 177.018 177.584 -0.094 0.000 1.089 191 A CA -0.168 51.911 52.037 0.071 0.000 0.794 191 A CB 0.601 19.643 19.000 0.069 0.000 1.029 191 A HN 0.422 nan 8.150 nan 0.000 0.488 192 V N 2.835 122.605 119.914 -0.240 0.000 2.932 192 V HA 0.357 4.477 4.120 0.000 0.000 0.307 192 V C -1.084 174.850 176.094 -0.266 0.000 1.147 192 V CA -0.503 61.683 62.300 -0.190 0.000 0.951 192 V CB 2.053 33.827 31.823 -0.082 0.000 1.031 192 V HN 0.707 nan 8.190 nan 0.000 0.426 193 I N 4.652 125.068 120.570 -0.256 0.000 2.502 193 I HA 0.317 4.487 4.170 0.000 0.000 0.276 193 I C -1.831 174.197 176.117 -0.148 0.000 1.057 193 I CA -2.189 58.950 61.300 -0.268 0.000 1.163 193 I CB 1.323 39.073 38.000 -0.417 0.000 1.288 193 I HN 0.384 nan 8.210 nan 0.000 0.479 194 P HA -0.204 nan 4.420 nan 0.000 0.216 194 P C 1.878 179.157 177.300 -0.036 0.000 1.157 194 P CA 1.810 64.880 63.100 -0.050 0.000 0.880 194 P CB 0.285 31.967 31.700 -0.030 0.000 0.791 195 S N -0.920 114.763 115.700 -0.028 0.000 2.387 195 S HA -0.191 4.279 4.470 0.000 0.000 0.230 195 S C 1.274 175.868 174.600 -0.010 0.000 1.035 195 S CA 0.755 58.953 58.200 -0.004 0.000 1.014 195 S CB -1.023 62.193 63.200 0.025 0.000 0.836 195 S HN 0.032 nan 8.310 nan 0.000 0.466 196 R N 0.701 121.179 120.500 -0.037 0.000 2.944 196 R HA 0.195 4.535 4.340 0.000 0.000 0.279 196 R C 1.705 177.990 176.300 -0.024 0.000 1.048 196 R CA 1.030 57.108 56.100 -0.037 0.000 1.196 196 R CB 0.019 30.272 30.300 -0.078 0.000 1.134 196 R HN 0.653 nan 8.270 nan 0.000 0.525 197 T N -3.600 110.943 114.554 -0.017 0.000 3.115 197 T HA 0.127 4.477 4.350 0.000 0.000 0.256 197 T C 0.545 175.239 174.700 -0.010 0.000 0.970 197 T CA -0.053 62.042 62.100 -0.009 0.000 1.010 197 T CB 0.049 68.918 68.868 0.001 0.000 1.151 197 T HN 0.384 nan 8.240 nan 0.000 0.479 198 V N 0.469 120.378 119.914 -0.009 0.000 2.581 198 V HA 0.645 4.765 4.120 0.000 0.000 0.303 198 V C -0.546 175.536 176.094 -0.020 0.000 1.041 198 V CA -1.102 61.195 62.300 -0.005 0.000 0.907 198 V CB 1.052 32.884 31.823 0.014 0.000 0.994 198 V HN 0.448 nan 8.190 nan 0.000 0.442 199 N N 2.081 120.768 118.700 -0.022 0.000 2.725 199 N HA -0.212 4.528 4.740 0.000 0.000 0.251 199 N C 1.223 176.684 175.510 -0.082 0.000 1.031 199 N CA 1.323 54.347 53.050 -0.043 0.000 0.720 199 N CB -0.732 37.735 38.487 -0.033 0.000 0.930 199 N HN 1.045 nan 8.380 nan 0.000 0.543 200 R N -0.662 119.794 120.500 -0.073 0.000 2.153 200 R HA 0.074 4.414 4.340 0.000 0.000 0.218 200 R C 0.207 176.441 176.300 -0.110 0.000 1.072 200 R CA 0.766 56.807 56.100 -0.098 0.000 0.990 200 R CB 0.249 30.510 30.300 -0.065 0.000 0.889 200 R HN 0.155 nan 8.270 nan 0.000 0.452 201 K N 1.107 121.461 120.400 -0.076 0.000 2.385 201 K HA 0.265 4.585 4.320 0.000 0.000 0.248 201 K C -0.699 175.873 176.600 -0.048 0.000 0.955 201 K CA -0.658 55.593 56.287 -0.060 0.000 0.816 201 K CB 2.264 34.748 32.500 -0.027 0.000 1.250 201 K HN 0.123 nan 8.250 nan 0.000 0.434 202 S N -0.435 115.249 115.700 -0.027 0.000 2.694 202 S HA 0.302 4.772 4.470 0.000 0.000 0.278 202 S C 0.407 175.011 174.600 0.006 0.000 1.152 202 S CA -0.614 57.580 58.200 -0.010 0.000 1.010 202 S CB 0.775 63.986 63.200 0.018 0.000 1.104 202 S HN 0.639 nan 8.310 nan 0.000 0.547 203 T N -0.831 113.729 114.554 0.010 0.000 2.828 203 T HA 0.289 4.639 4.350 0.000 0.000 0.290 203 T C -0.331 174.385 174.700 0.027 0.000 1.019 203 T CA -0.717 61.389 62.100 0.010 0.000 1.031 203 T CB -0.137 68.735 68.868 0.007 0.000 1.001 203 T HN 0.606 nan 8.240 nan 0.000 0.531 204 D N 1.812 122.225 120.400 0.021 0.000 2.414 204 D HA 0.188 4.828 4.640 0.000 0.000 0.242 204 D C 0.850 177.182 176.300 0.053 0.000 1.129 204 D CA 0.076 54.099 54.000 0.039 0.000 0.885 204 D CB 1.000 41.812 40.800 0.021 0.000 1.198 204 D HN 0.760 nan 8.370 nan 0.000 0.437 205 S N 2.052 117.794 115.700 0.069 0.000 2.617 205 S HA 0.328 4.798 4.470 0.000 0.000 0.259 205 S C -2.459 172.184 174.600 0.071 0.000 1.301 205 S CA -1.124 57.113 58.200 0.062 0.000 0.984 205 S CB 0.762 63.998 63.200 0.060 0.000 0.954 205 S HN 0.143 nan 8.310 nan 0.000 0.572 206 P HA 0.250 nan 4.420 nan 0.000 0.272 206 P C -0.929 176.429 177.300 0.096 0.000 1.230 206 P CA -0.570 62.573 63.100 0.072 0.000 0.788 206 P CB 0.341 32.073 31.700 0.054 0.000 0.949 207 V N 2.806 122.787 119.914 0.112 0.000 2.583 207 V HA 0.173 4.293 4.120 0.000 0.000 0.287 207 V C 0.465 176.627 176.094 0.113 0.000 1.051 207 V CA 0.347 62.719 62.300 0.120 0.000 1.010 207 V CB 0.349 32.273 31.823 0.167 0.000 0.988 207 V HN 0.469 nan 8.190 nan 0.000 0.478 208 E N 2.498 122.778 120.200 0.134 0.000 2.248 208 E HA 0.535 4.885 4.350 0.000 0.000 0.267 208 E C -1.370 175.339 176.600 0.181 0.000 0.877 208 E CA -0.371 56.169 56.400 0.232 0.000 0.759 208 E CB 2.071 32.002 29.700 0.385 0.000 1.182 208 E HN 0.700 nan 8.360 nan 0.000 0.418 209 C N 3.024 122.427 119.300 0.172 0.000 2.498 209 C HA 0.579 5.039 4.460 0.000 0.000 0.316 209 C C 0.763 175.800 174.990 0.078 0.000 1.209 209 C CA -0.981 58.025 59.018 -0.020 0.000 1.518 209 C CB 0.244 27.958 27.740 -0.042 0.000 2.147 209 C HN 0.826 nan 8.230 nan 0.000 0.483 210 M N 0.000 119.509 119.600 -0.152 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 210 M CB 0.000 32.473 32.600 -0.211 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411