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 1sbs_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVNLEESGGG LVQPGGSMKL ScVASGFTFS NYWMNWVRQS PEKGLEWVAD DATA SEQUENCE IRLKSNNYAT LYAESVKGRF TISRDDSKSS VYLQMNNLRA EDTGIYYcTR DATA SEQUENCE GAYYRYDYAM DYWGQGTSVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.562 176.600 -0.063 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 V N 4.152 123.957 119.914 -0.182 0.000 2.637 2 V HA 0.274 4.394 4.120 0.000 0.000 0.296 2 V C 0.331 176.333 176.094 -0.154 0.000 1.046 2 V CA 0.128 62.260 62.300 -0.280 0.000 1.066 2 V CB 0.996 32.211 31.823 -1.014 0.000 0.968 2 V HN 0.611 nan 8.190 nan 0.000 0.483 3 N N 4.032 122.724 118.700 -0.014 0.000 2.264 3 N HA 0.427 5.167 4.740 0.000 0.000 0.288 3 N C -2.201 173.354 175.510 0.074 0.000 1.094 3 N CA -0.632 52.434 53.050 0.026 0.000 0.817 3 N CB 2.137 40.633 38.487 0.016 0.000 1.604 3 N HN 0.369 nan 8.380 nan 0.000 0.473 4 L N 2.596 123.866 121.223 0.078 0.000 2.376 4 L HA 0.412 4.752 4.340 0.000 0.000 0.275 4 L C -0.488 176.413 176.870 0.051 0.000 0.987 4 L CA -0.526 54.355 54.840 0.069 0.000 0.828 4 L CB 1.204 43.313 42.059 0.082 0.000 1.249 4 L HN 0.680 nan 8.230 nan 0.000 0.409 5 E N 2.186 122.396 120.200 0.017 0.000 2.220 5 E HA 0.522 4.872 4.350 0.000 0.000 0.256 5 E C -1.017 175.606 176.600 0.038 0.000 0.881 5 E CA -0.419 55.999 56.400 0.031 0.000 0.766 5 E CB 1.059 30.767 29.700 0.012 0.000 1.187 5 E HN 0.443 nan 8.360 nan 0.000 0.419 6 E N 1.836 122.085 120.200 0.082 0.000 2.349 6 E HA 0.651 5.001 4.350 0.000 0.000 0.262 6 E C -0.605 176.055 176.600 0.100 0.000 1.088 6 E CA -0.200 56.283 56.400 0.138 0.000 0.899 6 E CB 1.359 31.191 29.700 0.220 0.000 1.044 6 E HN 0.599 nan 8.360 nan 0.000 0.420 7 S N -0.826 114.938 115.700 0.108 0.000 2.643 7 S HA 0.691 5.161 4.470 0.000 0.000 0.270 7 S C 0.538 175.152 174.600 0.023 0.000 1.166 7 S CA -0.464 57.764 58.200 0.046 0.000 0.815 7 S CB 1.389 64.606 63.200 0.028 0.000 1.139 7 S HN 0.990 nan 8.310 nan 0.000 0.472 8 G N -0.523 108.263 108.800 -0.025 0.000 2.195 8 G HA2 0.040 4.000 3.960 0.000 0.000 0.224 8 G HA3 0.040 4.000 3.960 0.000 0.000 0.224 8 G C 0.735 175.566 174.900 -0.115 0.000 0.990 8 G CA 0.230 45.289 45.100 -0.068 0.000 0.639 8 G HN 1.587 nan 8.290 nan 0.000 0.514 9 G N -0.454 108.283 108.800 -0.105 0.000 2.653 9 G HA2 0.746 4.706 3.960 0.000 0.000 0.265 9 G HA3 0.746 4.706 3.960 0.000 0.000 0.265 9 G C 0.679 175.504 174.900 -0.124 0.000 1.237 9 G CA 1.018 46.038 45.100 -0.132 0.000 0.946 9 G HN 1.765 nan 8.290 nan 0.000 0.522 10 G N -1.748 106.977 108.800 -0.125 0.000 2.367 10 G HA2 0.411 4.371 3.960 0.000 0.000 0.272 10 G HA3 0.411 4.371 3.960 0.000 0.000 0.272 10 G C -1.665 173.176 174.900 -0.098 0.000 1.271 10 G CA -0.376 44.650 45.100 -0.124 0.000 0.893 10 G HN 1.108 nan 8.290 nan 0.000 0.485 11 L N 0.560 121.739 121.223 -0.073 0.000 2.317 11 L HA 0.827 5.167 4.340 0.000 0.000 0.281 11 L C -0.339 176.522 176.870 -0.016 0.000 1.024 11 L CA -0.880 53.947 54.840 -0.023 0.000 0.810 11 L CB 1.782 43.859 42.059 0.029 0.000 1.240 11 L HN 0.708 nan 8.230 nan 0.000 0.427 12 V N 1.954 121.864 119.914 -0.005 0.000 2.876 12 V HA 0.502 4.622 4.120 0.000 0.000 0.312 12 V C -0.491 175.615 176.094 0.019 0.000 1.085 12 V CA -0.933 61.360 62.300 -0.011 0.000 0.945 12 V CB 1.530 33.328 31.823 -0.041 0.000 1.017 12 V HN 0.792 nan 8.190 nan 0.000 0.428 13 Q N 2.101 121.911 119.800 0.017 0.000 2.368 13 Q HA 0.357 4.698 4.340 0.000 0.000 0.237 13 Q C -2.451 173.562 176.000 0.021 0.000 0.987 13 Q CA -1.625 54.194 55.803 0.027 0.000 0.896 13 Q CB 0.870 29.619 28.738 0.020 0.000 1.241 13 Q HN 0.518 nan 8.270 nan 0.000 0.485 14 P HA -0.096 nan 4.420 nan 0.000 0.262 14 P C 0.352 177.662 177.300 0.017 0.000 1.182 14 P CA 1.271 64.388 63.100 0.028 0.000 0.761 14 P CB 0.307 32.025 31.700 0.030 0.000 0.795 15 G N 1.751 110.561 108.800 0.016 0.000 2.213 15 G HA2 -0.152 3.808 3.960 0.000 0.000 0.236 15 G HA3 -0.152 3.808 3.960 0.000 0.000 0.236 15 G C 0.614 175.512 174.900 -0.004 0.000 0.991 15 G CA -0.166 44.939 45.100 0.007 0.000 0.629 15 G HN 0.885 nan 8.290 nan 0.000 0.517 16 G N -0.196 108.598 108.800 -0.009 0.000 2.616 16 G HA2 0.565 4.525 3.960 0.000 0.000 0.268 16 G HA3 0.565 4.525 3.960 0.000 0.000 0.268 16 G C -0.006 174.864 174.900 -0.050 0.000 1.213 16 G CA 0.799 45.882 45.100 -0.028 0.000 0.926 16 G HN 0.862 nan 8.290 nan 0.000 0.523 17 S N -0.702 114.954 115.700 -0.073 0.000 2.566 17 S HA 0.744 5.214 4.470 0.000 0.000 0.298 17 S C -0.406 174.107 174.600 -0.145 0.000 1.083 17 S CA -0.487 57.647 58.200 -0.110 0.000 0.978 17 S CB 1.615 64.755 63.200 -0.100 0.000 1.073 17 S HN 0.729 nan 8.310 nan 0.000 0.491 18 M N 2.459 121.933 119.600 -0.211 0.000 2.373 18 M HA 0.449 4.929 4.480 0.000 0.000 0.290 18 M C -2.266 173.852 176.300 -0.303 0.000 1.143 18 M CA -0.442 54.715 55.300 -0.239 0.000 0.949 18 M CB 1.678 34.123 32.600 -0.260 0.000 1.756 18 M HN 0.567 nan 8.290 nan 0.000 0.494 19 K N 4.840 125.091 120.400 -0.250 0.000 2.323 19 K HA 0.686 5.006 4.320 0.000 0.000 0.259 19 K C -1.845 174.623 176.600 -0.220 0.000 0.947 19 K CA -0.601 55.537 56.287 -0.249 0.000 0.819 19 K CB 1.401 33.794 32.500 -0.179 0.000 1.109 19 K HN 0.790 nan 8.250 nan 0.000 0.429 20 L N 2.236 123.279 121.223 -0.300 0.000 2.334 20 L HA 0.463 4.803 4.340 0.000 0.000 0.275 20 L C -0.163 176.745 176.870 0.064 0.000 1.036 20 L CA -0.799 53.903 54.840 -0.230 0.000 0.807 20 L CB 1.924 43.638 42.059 -0.575 0.000 1.231 20 L HN 0.612 nan 8.230 nan 0.000 0.438 21 S N 0.449 116.273 115.700 0.205 0.000 2.566 21 S HA 0.565 5.035 4.470 0.000 0.000 0.298 21 S C -1.122 173.624 174.600 0.243 0.000 1.083 21 S CA -0.597 57.768 58.200 0.274 0.000 0.978 21 S CB 2.130 65.476 63.200 0.244 0.000 1.073 21 S HN 0.722 nan 8.310 nan 0.000 0.491 22 c N 2.974 121.596 118.600 0.036 0.000 2.522 22 c HA 0.669 5.239 4.570 0.000 0.000 0.344 22 c C -1.114 172.856 174.090 -0.201 0.000 1.104 22 c CA -0.323 55.975 56.329 -0.052 0.000 1.317 22 c CB -0.802 41.600 42.510 -0.179 0.000 1.896 22 c HN 0.664 nan 8.230 nan 0.000 0.443 23 V N 5.820 125.640 119.914 -0.158 0.000 2.439 23 V HA 0.775 4.895 4.120 0.000 0.000 0.282 23 V C 0.819 176.794 176.094 -0.199 0.000 1.039 23 V CA 0.031 62.193 62.300 -0.231 0.000 0.913 23 V CB 1.273 33.002 31.823 -0.156 0.000 0.983 23 V HN 1.122 nan 8.190 nan 0.000 0.460 24 A N 4.141 126.772 122.820 -0.315 0.000 2.320 24 A HA 0.964 5.284 4.320 0.000 0.000 0.334 24 A C 0.062 177.484 177.584 -0.269 0.000 1.147 24 A CA -0.296 51.622 52.037 -0.199 0.000 0.820 24 A CB 1.394 20.289 19.000 -0.175 0.000 1.218 24 A HN 1.145 nan 8.150 nan 0.000 0.482 25 S N -0.758 114.843 115.700 -0.164 0.000 2.596 25 S HA 0.728 5.198 4.470 0.000 0.000 0.270 25 S C 0.353 174.918 174.600 -0.058 0.000 1.155 25 S CA 0.003 58.102 58.200 -0.169 0.000 0.827 25 S CB 1.135 64.276 63.200 -0.098 0.000 1.130 25 S HN 2.613 nan 8.310 nan 0.000 0.467 26 G N 0.093 108.858 108.800 -0.058 0.000 2.141 26 G HA2 -0.045 3.915 3.960 0.000 0.000 0.242 26 G HA3 -0.045 3.915 3.960 0.000 0.000 0.242 26 G C -0.249 174.732 174.900 0.136 0.000 0.982 26 G CA 0.592 45.709 45.100 0.029 0.000 0.662 26 G HN 1.990 nan 8.290 nan 0.000 0.527 27 F N -2.769 117.132 119.950 -0.083 0.000 2.773 27 F HA 0.694 5.221 4.527 0.000 0.000 0.314 27 F C -0.249 175.577 175.800 0.043 0.000 1.160 27 F CA -1.055 56.906 58.000 -0.064 0.000 0.920 27 F CB 0.423 39.295 39.000 -0.214 0.000 1.323 27 F HN 0.017 nan 8.300 nan 0.000 0.457 28 T N 3.185 117.872 114.554 0.223 0.000 2.855 28 T HA 0.105 4.455 4.350 0.000 0.000 0.290 28 T C 0.713 175.567 174.700 0.256 0.000 0.941 28 T CA -0.021 62.175 62.100 0.160 0.000 1.030 28 T CB -0.410 68.574 68.868 0.193 0.000 0.935 28 T HN 0.598 nan 8.240 nan 0.000 0.564 29 F N 3.313 123.126 119.950 -0.230 0.000 2.120 29 F HA -0.206 4.321 4.527 0.000 0.000 0.300 29 F C 2.409 178.341 175.800 0.221 0.000 1.095 29 F CA 1.580 59.489 58.000 -0.150 0.000 1.249 29 F CB -0.346 38.459 39.000 -0.324 0.000 0.995 29 F HN 0.470 nan 8.300 nan 0.000 0.480 30 S N 0.003 115.806 115.700 0.172 0.000 2.420 30 S HA -0.237 4.233 4.470 0.000 0.000 0.237 30 S C 1.496 176.178 174.600 0.136 0.000 1.023 30 S CA 1.589 59.873 58.200 0.140 0.000 0.991 30 S CB -0.716 62.593 63.200 0.182 0.000 0.792 30 S HN 0.593 nan 8.310 nan 0.000 0.488 31 N N -0.917 117.910 118.700 0.211 0.000 2.398 31 N HA 0.084 4.824 4.740 0.000 0.000 0.188 31 N C -0.808 174.728 175.510 0.043 0.000 1.122 31 N CA 0.191 53.332 53.050 0.152 0.000 0.866 31 N CB 0.304 38.881 38.487 0.150 0.000 0.970 31 N HN 0.310 nan 8.380 nan 0.000 0.462 32 Y N -0.625 119.762 120.300 0.145 0.000 2.485 32 Y HA 0.307 4.857 4.550 0.000 0.000 0.345 32 Y C -0.307 175.691 175.900 0.163 0.000 0.998 32 Y CA -1.293 56.893 58.100 0.143 0.000 1.059 32 Y CB 0.629 39.174 38.460 0.142 0.000 1.234 32 Y HN -0.059 nan 8.280 nan 0.000 0.461 33 W N 3.458 124.800 121.300 0.070 0.000 2.150 33 W HA 0.428 5.088 4.660 0.000 0.000 0.341 33 W C -0.394 176.138 176.519 0.020 0.000 1.276 33 W CA -1.121 56.235 57.345 0.019 0.000 1.238 33 W CB 0.204 29.673 29.460 0.015 0.000 1.128 33 W HN 0.203 nan 8.180 nan 0.000 0.581 34 M N 2.247 121.972 119.600 0.210 0.000 2.644 34 M HA 0.386 4.866 4.480 0.000 0.000 0.304 34 M C -0.348 175.996 176.300 0.074 0.000 1.215 34 M CA -0.787 54.565 55.300 0.086 0.000 0.871 34 M CB 1.890 34.508 32.600 0.029 0.000 1.740 34 M HN 0.382 nan 8.290 nan 0.000 0.464 35 N N -0.090 118.589 118.700 -0.035 0.000 2.509 35 N HA 0.557 5.297 4.740 0.000 0.000 0.280 35 N C -1.886 173.480 175.510 -0.240 0.000 1.306 35 N CA -0.395 52.659 53.050 0.007 0.000 0.782 35 N CB 2.323 40.888 38.487 0.129 0.000 1.493 35 N HN 0.539 nan 8.380 nan 0.000 0.498 36 W N 0.591 121.870 121.300 -0.034 0.000 2.739 36 W HA 0.575 5.235 4.660 0.000 0.000 0.331 36 W C -0.672 175.811 176.519 -0.061 0.000 1.049 36 W CA -0.493 56.851 57.345 -0.002 0.000 1.234 36 W CB 1.519 31.022 29.460 0.073 0.000 1.404 36 W HN -0.002 nan 8.180 nan 0.000 0.477 37 V N 4.194 124.253 119.914 0.243 0.000 2.735 37 V HA 0.646 4.766 4.120 0.000 0.000 0.310 37 V C -0.199 176.036 176.094 0.236 0.000 1.061 37 V CA -1.287 61.134 62.300 0.201 0.000 0.913 37 V CB 1.898 33.810 31.823 0.149 0.000 1.005 37 V HN 0.586 nan 8.190 nan 0.000 0.428 38 R N 2.933 123.478 120.500 0.076 0.000 2.888 38 R HA 0.851 5.191 4.340 0.000 0.000 0.266 38 R C -1.157 175.172 176.300 0.048 0.000 1.020 38 R CA -0.926 55.075 56.100 -0.165 0.000 0.963 38 R CB 2.389 32.213 30.300 -0.793 0.000 1.197 38 R HN 0.647 nan 8.270 nan 0.000 0.481 39 Q N 1.323 121.142 119.800 0.031 0.000 2.289 39 Q HA 0.404 4.744 4.340 0.000 0.000 0.270 39 Q C -1.757 174.281 176.000 0.064 0.000 1.038 39 Q CA -0.571 55.310 55.803 0.129 0.000 0.812 39 Q CB 2.341 31.256 28.738 0.295 0.000 1.300 39 Q HN 0.912 nan 8.270 nan 0.000 0.427 40 S N 1.888 117.629 115.700 0.068 0.000 2.588 40 S HA 0.572 5.042 4.470 0.000 0.000 0.275 40 S C -2.455 172.186 174.600 0.068 0.000 1.130 40 S CA -1.193 57.045 58.200 0.064 0.000 0.855 40 S CB 1.730 64.964 63.200 0.058 0.000 1.116 40 S HN 0.490 nan 8.310 nan 0.000 0.472 41 P HA -0.126 nan 4.420 nan 0.000 0.215 41 P C 1.165 178.499 177.300 0.057 0.000 1.153 41 P CA 1.332 64.469 63.100 0.062 0.000 0.853 41 P CB 0.057 31.796 31.700 0.064 0.000 0.788 42 E N -0.254 119.981 120.200 0.057 0.000 2.216 42 E HA -0.071 4.279 4.350 0.000 0.000 0.192 42 E C 1.490 178.120 176.600 0.051 0.000 0.988 42 E CA 1.025 57.456 56.400 0.052 0.000 0.834 42 E CB -0.366 29.365 29.700 0.052 0.000 0.772 42 E HN 0.336 nan 8.360 nan 0.000 0.479 43 K N 0.046 120.478 120.400 0.055 0.000 2.402 43 K HA 0.201 4.521 4.320 0.000 0.000 0.203 43 K C 0.718 177.357 176.600 0.065 0.000 1.077 43 K CA 0.414 56.735 56.287 0.056 0.000 1.051 43 K CB 1.210 33.742 32.500 0.054 0.000 0.907 43 K HN 0.185 nan 8.250 nan 0.000 0.554 44 G N 1.698 110.539 108.800 0.067 0.000 2.552 44 G HA2 -0.313 3.647 3.960 0.000 0.000 0.265 44 G HA3 -0.313 3.647 3.960 0.000 0.000 0.265 44 G C -0.503 174.457 174.900 0.101 0.000 1.234 44 G CA -0.526 44.620 45.100 0.076 0.000 0.944 44 G HN 0.117 nan 8.290 nan 0.000 0.568 45 L N 1.163 122.457 121.223 0.119 0.000 2.305 45 L HA 0.553 4.893 4.340 0.000 0.000 0.281 45 L C 0.472 177.447 176.870 0.175 0.000 1.085 45 L CA -0.054 54.890 54.840 0.174 0.000 0.813 45 L CB 1.122 43.301 42.059 0.200 0.000 1.157 45 L HN 0.579 nan 8.230 nan 0.000 0.436 46 E N 2.361 122.669 120.200 0.180 0.000 2.246 46 E HA 0.124 4.474 4.350 0.000 0.000 0.266 46 E C -1.541 175.194 176.600 0.224 0.000 0.880 46 E CA -0.756 55.750 56.400 0.177 0.000 0.762 46 E CB 2.045 31.803 29.700 0.097 0.000 1.180 46 E HN 0.431 nan 8.360 nan 0.000 0.416 47 W N 4.619 125.979 121.300 0.101 0.000 2.253 47 W HA 0.172 4.832 4.660 0.000 0.000 0.322 47 W C -0.265 176.317 176.519 0.106 0.000 1.342 47 W CA 0.033 57.435 57.345 0.096 0.000 1.218 47 W CB 0.673 30.175 29.460 0.071 0.000 1.205 47 W HN 0.337 nan 8.180 nan 0.000 0.551 48 V N 5.029 124.555 119.914 -0.648 0.000 2.690 48 V HA 0.457 4.577 4.120 0.000 0.000 0.240 48 V C 0.796 176.321 176.094 -0.949 0.000 1.078 48 V CA 1.018 63.010 62.300 -0.513 0.000 1.102 48 V CB -0.518 31.287 31.823 -0.029 0.000 0.800 48 V HN 0.734 nan 8.190 nan 0.000 0.479 49 A N 0.470 122.631 122.820 -1.099 0.000 2.601 49 A HA 0.667 4.987 4.320 0.000 0.000 0.291 49 A C -2.179 175.226 177.584 -0.299 0.000 1.075 49 A CA -0.192 51.326 52.037 -0.866 0.000 0.671 49 A CB 1.616 20.364 19.000 -0.419 0.000 1.277 49 A HN 0.350 nan 8.150 nan 0.000 0.417 50 D N -0.450 119.933 120.400 -0.029 0.000 2.559 50 D HA 0.742 5.382 4.640 0.000 0.000 0.250 50 D C -0.918 175.345 176.300 -0.061 0.000 1.135 50 D CA -0.439 53.642 54.000 0.135 0.000 0.955 50 D CB 1.611 42.617 40.800 0.344 0.000 1.442 50 D HN 0.898 nan 8.370 nan 0.000 0.471 51 I N -0.484 120.051 120.570 -0.059 0.000 2.644 51 I HA 0.415 4.585 4.170 0.000 0.000 0.291 51 I C -0.518 175.477 176.117 -0.204 0.000 1.180 51 I CA -0.585 60.654 61.300 -0.103 0.000 1.040 51 I CB 1.739 39.746 38.000 0.011 0.000 1.255 51 I HN 0.368 nan 8.210 nan 0.000 0.422 52 R N 5.187 125.486 120.500 -0.335 0.000 2.596 52 R HA 0.636 4.976 4.340 0.000 0.000 0.216 52 R C -0.750 175.513 176.300 -0.062 0.000 1.348 52 R CA -0.747 55.036 56.100 -0.528 0.000 1.009 52 R CB 0.374 30.163 30.300 -0.851 0.000 1.947 52 R HN 0.465 nan 8.270 nan 0.000 0.526 53 L N 0.806 122.004 121.223 -0.042 0.000 2.431 53 L HA 0.283 4.623 4.340 0.000 0.000 0.260 53 L C 1.695 178.419 176.870 -0.244 0.000 1.098 53 L CA -0.506 54.354 54.840 0.034 0.000 0.800 53 L CB 0.521 42.612 42.059 0.053 0.000 1.210 53 L HN 0.582 nan 8.230 nan 0.000 0.465 54 K N 0.537 120.704 120.400 -0.388 0.000 2.103 54 K HA -0.181 4.139 4.320 0.000 0.000 0.207 54 K C 1.816 178.138 176.600 -0.464 0.000 1.048 54 K CA 1.985 57.759 56.287 -0.855 0.000 0.930 54 K CB -0.022 32.258 32.500 -0.367 0.000 0.716 54 K HN 0.781 nan 8.250 nan 0.000 0.444 55 S N -0.320 115.242 115.700 -0.229 0.000 2.555 55 S HA -0.041 4.429 4.470 0.000 0.000 0.230 55 S C 0.631 175.150 174.600 -0.135 0.000 0.978 55 S CA 0.829 58.943 58.200 -0.143 0.000 0.934 55 S CB -0.320 62.835 63.200 -0.075 0.000 0.766 55 S HN 0.422 nan 8.310 nan 0.000 0.533 56 N N 2.258 120.856 118.700 -0.170 0.000 2.238 56 N HA 0.234 4.974 4.740 0.000 0.000 0.222 56 N C 0.070 175.492 175.510 -0.146 0.000 1.133 56 N CA -0.124 52.845 53.050 -0.135 0.000 0.854 56 N CB -0.101 38.302 38.487 -0.140 0.000 1.041 56 N HN 0.492 nan 8.380 nan 0.000 0.510 57 N N 1.140 119.713 118.700 -0.212 0.000 2.735 57 N HA -0.276 4.465 4.740 0.000 0.000 0.248 57 N C -1.028 174.443 175.510 -0.065 0.000 1.083 57 N CA 0.072 53.019 53.050 -0.172 0.000 0.703 57 N CB -0.853 37.597 38.487 -0.062 0.000 1.005 57 N HN 0.313 nan 8.380 nan 0.000 0.550 58 Y N -3.536 116.743 120.300 -0.034 0.000 3.108 58 Y HA -0.284 4.266 4.550 0.000 0.000 0.208 58 Y C 1.051 176.906 175.900 -0.075 0.000 1.245 58 Y CA 0.689 58.762 58.100 -0.044 0.000 1.171 58 Y CB -2.262 36.205 38.460 0.011 0.000 1.331 58 Y HN 0.439 nan 8.280 nan 0.000 0.534 59 A N 0.673 123.478 122.820 -0.025 0.000 2.540 59 A HA 0.466 4.786 4.320 0.000 0.000 0.239 59 A C 0.909 178.425 177.584 -0.112 0.000 1.061 59 A CA 0.678 52.673 52.037 -0.070 0.000 0.758 59 A CB 0.133 19.053 19.000 -0.134 0.000 0.991 59 A HN 0.688 nan 8.150 nan 0.000 0.502 60 T N 0.428 114.943 114.554 -0.064 0.000 2.887 60 T HA 0.744 5.094 4.350 0.000 0.000 0.288 60 T C -0.527 174.084 174.700 -0.148 0.000 1.021 60 T CA -0.709 61.307 62.100 -0.141 0.000 1.000 60 T CB 1.046 69.858 68.868 -0.095 0.000 1.034 60 T HN 0.502 nan 8.240 nan 0.000 0.467 61 L N 1.546 122.615 121.223 -0.257 0.000 2.409 61 L HA 0.670 5.010 4.340 0.000 0.000 0.262 61 L C -1.439 175.269 176.870 -0.269 0.000 0.992 61 L CA -1.151 53.649 54.840 -0.067 0.000 0.817 61 L CB 2.218 44.351 42.059 0.124 0.000 1.350 61 L HN 0.726 nan 8.230 nan 0.000 0.411 62 Y N 0.168 120.531 120.300 0.106 0.000 2.576 62 Y HA 0.694 5.244 4.550 0.000 0.000 0.346 62 Y C 0.337 176.199 175.900 -0.064 0.000 1.018 62 Y CA -0.825 57.199 58.100 -0.126 0.000 1.050 62 Y CB 2.023 40.434 38.460 -0.082 0.000 1.280 62 Y HN 0.584 nan 8.280 nan 0.000 0.474 63 A N 1.157 123.918 122.820 -0.098 0.000 2.407 63 A HA 0.206 4.526 4.320 0.000 0.000 0.248 63 A C 1.123 178.739 177.584 0.053 0.000 1.082 63 A CA -0.365 51.715 52.037 0.072 0.000 0.785 63 A CB 0.343 19.339 19.000 -0.008 0.000 1.020 63 A HN 0.875 nan 8.150 nan 0.000 0.489 64 E N 1.221 121.464 120.200 0.071 0.000 2.097 64 E HA -0.186 4.164 4.350 0.000 0.000 0.196 64 E C 2.353 178.926 176.600 -0.045 0.000 1.000 64 E CA 1.884 58.297 56.400 0.022 0.000 0.804 64 E CB -0.452 29.269 29.700 0.035 0.000 0.740 64 E HN 0.875 nan 8.360 nan 0.000 0.454 65 S N 0.204 115.867 115.700 -0.061 0.000 2.469 65 S HA -0.111 4.359 4.470 0.000 0.000 0.238 65 S C 2.003 176.458 174.600 -0.241 0.000 0.998 65 S CA 1.306 59.438 58.200 -0.114 0.000 0.957 65 S CB -0.327 62.820 63.200 -0.088 0.000 0.764 65 S HN 0.192 nan 8.310 nan 0.000 0.514 66 V N -2.612 117.104 119.914 -0.329 0.000 3.604 66 V HA 0.419 4.539 4.120 0.000 0.000 0.277 66 V C 0.534 176.375 176.094 -0.422 0.000 1.399 66 V CA -0.479 61.446 62.300 -0.625 0.000 1.034 66 V CB -0.682 30.496 31.823 -1.075 0.000 0.824 66 V HN 0.302 nan 8.190 nan 0.000 0.439 67 K N 1.435 121.679 120.400 -0.259 0.000 2.484 67 K HA 0.351 4.671 4.320 0.000 0.000 0.280 67 K C 1.350 177.804 176.600 -0.243 0.000 1.013 67 K CA 1.321 57.447 56.287 -0.268 0.000 1.029 67 K CB 0.146 32.584 32.500 -0.104 0.000 0.902 67 K HN 0.825 nan 8.250 nan 0.000 0.481 68 G N 3.819 112.446 108.800 -0.288 0.000 2.234 68 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 68 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 68 G C 0.876 175.699 174.900 -0.129 0.000 0.987 68 G CA 0.542 45.538 45.100 -0.174 0.000 0.625 68 G HN 0.732 nan 8.290 nan 0.000 0.532 69 R N -1.413 119.014 120.500 -0.123 0.000 2.257 69 R HA 0.382 4.722 4.340 0.000 0.000 0.195 69 R C 0.117 176.554 176.300 0.227 0.000 0.921 69 R CA 0.237 56.355 56.100 0.031 0.000 1.069 69 R CB 0.423 30.751 30.300 0.045 0.000 1.115 69 R HN 0.259 nan 8.270 nan 0.000 0.571 70 F N 0.856 120.680 119.950 -0.210 0.000 2.492 70 F HA 0.433 4.960 4.527 0.000 0.000 0.327 70 F C 0.166 175.856 175.800 -0.184 0.000 1.079 70 F CA -1.221 56.681 58.000 -0.163 0.000 0.967 70 F CB 1.985 40.938 39.000 -0.078 0.000 1.169 70 F HN -0.312 nan 8.300 nan 0.000 0.472 71 T N 4.162 118.790 114.554 0.123 0.000 2.840 71 T HA 0.485 4.835 4.350 0.000 0.000 0.287 71 T C -0.566 174.275 174.700 0.234 0.000 0.991 71 T CA -0.398 61.816 62.100 0.191 0.000 0.964 71 T CB 1.434 70.347 68.868 0.075 0.000 0.954 71 T HN 0.515 nan 8.240 nan 0.000 0.438 72 I N 3.680 124.475 120.570 0.374 0.000 2.385 72 I HA 0.680 4.850 4.170 0.000 0.000 0.294 72 I C -0.134 176.115 176.117 0.220 0.000 0.988 72 I CA 0.003 61.459 61.300 0.261 0.000 1.265 72 I CB 0.738 38.873 38.000 0.225 0.000 1.388 72 I HN 0.789 nan 8.210 nan 0.000 0.480 73 S N 7.068 122.915 115.700 0.245 0.000 2.607 73 S HA 0.742 5.212 4.470 0.000 0.000 0.273 73 S C -0.963 173.788 174.600 0.251 0.000 1.148 73 S CA -1.046 57.266 58.200 0.187 0.000 0.833 73 S CB 2.122 65.410 63.200 0.147 0.000 1.130 73 S HN 0.895 nan 8.310 nan 0.000 0.470 74 R N 0.045 120.603 120.500 0.097 0.000 2.774 74 R HA 0.731 5.071 4.340 0.000 0.000 0.272 74 R C -2.199 174.137 176.300 0.061 0.000 1.000 74 R CA -0.714 55.458 56.100 0.119 0.000 0.906 74 R CB 1.644 32.001 30.300 0.095 0.000 1.227 74 R HN 0.593 nan 8.270 nan 0.000 0.468 75 D N 0.884 121.381 120.400 0.161 0.000 2.421 75 D HA 0.177 4.817 4.640 0.000 0.000 0.254 75 D C -0.426 175.939 176.300 0.108 0.000 1.238 75 D CA -0.406 53.668 54.000 0.123 0.000 0.919 75 D CB 1.558 42.484 40.800 0.209 0.000 1.152 75 D HN 0.500 nan 8.370 nan 0.000 0.552 76 D N 0.984 121.496 120.400 0.186 0.000 2.178 76 D HA -0.161 4.479 4.640 0.000 0.000 0.202 76 D C 2.000 178.378 176.300 0.130 0.000 0.974 76 D CA 1.152 55.323 54.000 0.285 0.000 0.841 76 D CB 0.093 41.087 40.800 0.324 0.000 0.953 76 D HN 0.503 nan 8.370 nan 0.000 0.478 77 S N 0.288 116.038 115.700 0.083 0.000 2.419 77 S HA -0.120 4.350 4.470 0.000 0.000 0.233 77 S C 1.553 176.142 174.600 -0.020 0.000 1.016 77 S CA 0.820 59.041 58.200 0.036 0.000 0.974 77 S CB -0.144 63.080 63.200 0.040 0.000 0.786 77 S HN 0.183 nan 8.310 nan 0.000 0.492 78 K N 0.695 121.063 120.400 -0.053 0.000 2.358 78 K HA 0.299 4.619 4.320 0.000 0.000 0.197 78 K C 0.002 176.429 176.600 -0.287 0.000 1.025 78 K CA 0.365 56.584 56.287 -0.113 0.000 1.104 78 K CB 0.258 32.731 32.500 -0.045 0.000 0.855 78 K HN 0.290 nan 8.250 nan 0.000 0.531 79 S N 1.158 116.607 115.700 -0.419 0.000 3.614 79 S HA -0.127 4.343 4.470 0.000 0.000 0.360 79 S C -0.417 173.281 174.600 -1.504 0.000 1.023 79 S CA 0.586 58.184 58.200 -1.004 0.000 1.114 79 S CB -1.183 61.647 63.200 -0.617 0.000 0.907 79 S HN 0.316 nan 8.310 nan 0.000 0.470 80 S N 0.062 115.087 115.700 -1.125 0.000 2.542 80 S HA 0.768 5.238 4.470 0.000 0.000 0.293 80 S C 0.083 174.319 174.600 -0.607 0.000 1.089 80 S CA -0.495 57.201 58.200 -0.840 0.000 0.961 80 S CB 2.212 65.033 63.200 -0.632 0.000 1.062 80 S HN 0.729 nan 8.310 nan 0.000 0.483 81 V N 0.522 120.156 119.914 -0.466 0.000 2.715 81 V HA 0.819 4.939 4.120 0.000 0.000 0.310 81 V C -1.749 174.187 176.094 -0.263 0.000 1.054 81 V CA -0.690 61.504 62.300 -0.177 0.000 0.928 81 V CB 0.820 32.700 31.823 0.094 0.000 1.007 81 V HN 0.846 nan 8.190 nan 0.000 0.437 82 Y N 2.396 122.942 120.300 0.410 0.000 2.605 82 Y HA 0.773 5.323 4.550 0.000 0.000 0.343 82 Y C -0.392 175.601 175.900 0.156 0.000 1.036 82 Y CA -1.270 57.014 58.100 0.306 0.000 1.065 82 Y CB 2.301 40.809 38.460 0.080 0.000 1.288 82 Y HN 0.630 nan 8.280 nan 0.000 0.481 83 L N 2.506 123.631 121.223 -0.164 0.000 2.457 83 L HA 0.327 4.667 4.340 0.000 0.000 0.266 83 L C -1.235 175.365 176.870 -0.449 0.000 0.979 83 L CA -0.542 53.963 54.840 -0.558 0.000 0.857 83 L CB 1.578 42.794 42.059 -1.406 0.000 1.213 83 L HN 0.636 nan 8.230 nan 0.000 0.418 84 Q N 5.437 125.071 119.800 -0.276 0.000 2.360 84 Q HA 0.431 4.771 4.340 0.000 0.000 0.254 84 Q C -1.135 174.644 176.000 -0.369 0.000 0.975 84 Q CA -0.250 55.388 55.803 -0.276 0.000 0.912 84 Q CB 1.389 30.035 28.738 -0.152 0.000 1.212 84 Q HN 0.630 nan 8.270 nan 0.000 0.452 85 M N 3.468 122.755 119.600 -0.522 0.000 2.205 85 M HA 0.430 4.910 4.480 0.000 0.000 0.344 85 M C -0.359 175.784 176.300 -0.262 0.000 1.085 85 M CA -0.666 54.243 55.300 -0.651 0.000 1.001 85 M CB 1.316 33.214 32.600 -1.171 0.000 1.626 85 M HN 0.316 nan 8.290 nan 0.000 0.442 86 N N 1.589 120.253 118.700 -0.060 0.000 2.402 86 N HA 0.401 5.141 4.740 0.000 0.000 0.294 86 N C -0.716 174.826 175.510 0.053 0.000 1.203 86 N CA -0.611 52.428 53.050 -0.018 0.000 0.838 86 N CB 1.350 39.829 38.487 -0.014 0.000 1.306 86 N HN 0.736 nan 8.380 nan 0.000 0.510 87 N N -0.046 118.667 118.700 0.021 0.000 2.705 87 N HA -0.210 4.530 4.740 0.000 0.000 0.255 87 N C -0.794 174.755 175.510 0.065 0.000 1.008 87 N CA 0.026 53.095 53.050 0.032 0.000 0.742 87 N CB -1.098 37.404 38.487 0.024 0.000 0.906 87 N HN 0.377 nan 8.380 nan 0.000 0.541 88 L N 0.730 121.988 121.223 0.059 0.000 2.426 88 L HA 0.252 4.592 4.340 0.000 0.000 0.271 88 L C 1.009 177.922 176.870 0.071 0.000 1.169 88 L CA 0.348 55.241 54.840 0.088 0.000 0.836 88 L CB 0.561 42.639 42.059 0.033 0.000 1.112 88 L HN 0.203 nan 8.230 nan 0.000 0.465 89 R N 1.380 121.935 120.500 0.091 0.000 2.892 89 R HA 0.535 4.875 4.340 0.000 0.000 0.265 89 R C 0.697 177.045 176.300 0.080 0.000 1.025 89 R CA -0.368 55.773 56.100 0.069 0.000 0.982 89 R CB 1.248 31.581 30.300 0.054 0.000 1.185 89 R HN 0.657 nan 8.270 nan 0.000 0.484 90 A N 1.242 124.103 122.820 0.068 0.000 1.917 90 A HA -0.240 4.080 4.320 0.000 0.000 0.219 90 A C 1.309 178.945 177.584 0.086 0.000 1.182 90 A CA 1.925 54.008 52.037 0.077 0.000 0.633 90 A CB -0.530 18.510 19.000 0.066 0.000 0.819 90 A HN 0.824 nan 8.150 nan 0.000 0.448 91 E N 0.723 120.969 120.200 0.077 0.000 2.515 91 E HA -0.062 4.288 4.350 0.000 0.000 0.201 91 E C 0.585 177.250 176.600 0.108 0.000 1.071 91 E CA 0.913 57.360 56.400 0.078 0.000 0.880 91 E CB -0.148 29.584 29.700 0.054 0.000 0.828 91 E HN 0.585 nan 8.360 nan 0.000 0.540 92 D N 0.405 120.895 120.400 0.150 0.000 2.340 92 D HA -0.003 4.637 4.640 0.000 0.000 0.220 92 D C -0.011 176.463 176.300 0.291 0.000 1.039 92 D CA 0.337 54.493 54.000 0.259 0.000 0.866 92 D CB 0.098 41.098 40.800 0.334 0.000 0.913 92 D HN 0.048 nan 8.370 nan 0.000 0.523 93 T N 0.775 115.444 114.554 0.191 0.000 2.928 93 T HA 0.447 4.797 4.350 0.000 0.000 0.305 93 T C 0.669 175.479 174.700 0.182 0.000 1.035 93 T CA 0.320 62.526 62.100 0.175 0.000 1.145 93 T CB 1.292 70.233 68.868 0.122 0.000 0.963 93 T HN 0.294 nan 8.240 nan 0.000 0.545 94 G N 1.903 110.824 108.800 0.203 0.000 2.343 94 G HA2 0.346 4.306 3.960 0.000 0.000 0.289 94 G HA3 0.346 4.306 3.960 0.000 0.000 0.289 94 G C -1.835 173.157 174.900 0.153 0.000 1.295 94 G CA -1.097 44.075 45.100 0.120 0.000 0.869 94 G HN 0.653 nan 8.290 nan 0.000 0.522 95 I N 0.611 121.193 120.570 0.020 0.000 2.331 95 I HA 0.479 4.649 4.170 0.000 0.000 0.292 95 I C -0.890 175.126 176.117 -0.169 0.000 0.998 95 I CA -0.525 60.738 61.300 -0.061 0.000 1.267 95 I CB 1.209 39.084 38.000 -0.208 0.000 1.386 95 I HN 0.381 nan 8.210 nan 0.000 0.476 96 Y N 5.946 126.148 120.300 -0.163 0.000 2.331 96 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 96 Y C -0.738 175.203 175.900 0.068 0.000 0.992 96 Y CA -0.535 57.592 58.100 0.045 0.000 1.121 96 Y CB 0.981 39.501 38.460 0.101 0.000 1.184 96 Y HN 0.349 nan 8.280 nan 0.000 0.469 97 Y N 1.912 122.486 120.300 0.456 0.000 2.377 97 Y HA 0.481 5.031 4.550 0.000 0.000 0.339 97 Y C 0.187 176.079 175.900 -0.014 0.000 1.011 97 Y CA -1.466 56.803 58.100 0.280 0.000 1.093 97 Y CB 1.108 39.767 38.460 0.332 0.000 1.201 97 Y HN 0.679 nan 8.280 nan 0.000 0.455 98 c N 0.894 119.349 118.600 -0.242 0.000 2.401 98 c HA 0.914 5.484 4.570 0.000 0.000 0.365 98 c C 0.328 174.175 174.090 -0.406 0.000 1.250 98 c CA -0.581 55.253 56.329 -0.826 0.000 2.131 98 c CB 0.031 41.840 42.510 -1.168 0.000 2.445 98 c HN 0.950 nan 8.230 nan 0.000 0.550 99 T N 0.349 114.622 114.554 -0.468 0.000 2.900 99 T HA 0.544 4.894 4.350 0.000 0.000 0.295 99 T C -0.815 173.731 174.700 -0.256 0.000 1.044 99 T CA -0.623 61.191 62.100 -0.478 0.000 0.995 99 T CB 1.333 69.627 68.868 -0.956 0.000 1.072 99 T HN 1.033 nan 8.240 nan 0.000 0.473 100 R N 1.083 121.481 120.500 -0.170 0.000 2.297 100 R HA 0.581 4.921 4.340 0.000 0.000 0.308 100 R C 0.604 176.890 176.300 -0.023 0.000 1.029 100 R CA -0.410 55.639 56.100 -0.084 0.000 0.929 100 R CB 0.453 30.613 30.300 -0.234 0.000 1.046 100 R HN 0.957 nan 8.270 nan 0.000 0.461 101 G N 2.291 111.145 108.800 0.089 0.000 2.432 101 G HA2 0.403 4.363 3.960 0.000 0.000 0.257 101 G HA3 0.403 4.363 3.960 0.000 0.000 0.257 101 G C -0.331 174.631 174.900 0.104 0.000 1.238 101 G CA -0.410 44.751 45.100 0.101 0.000 0.838 101 G HN 0.847 nan 8.290 nan 0.000 0.547 102 A N 1.662 124.504 122.820 0.036 0.000 2.520 102 A HA 0.192 4.512 4.320 0.000 0.000 0.235 102 A C 1.028 178.619 177.584 0.012 0.000 1.065 102 A CA -0.037 52.045 52.037 0.075 0.000 0.764 102 A CB 0.054 19.064 19.000 0.017 0.000 1.002 102 A HN 0.910 nan 8.150 nan 0.000 0.502 103 Y N 2.282 122.573 120.300 -0.015 0.000 2.128 103 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 103 Y C 0.947 176.664 175.900 -0.305 0.000 1.154 103 Y CA 2.272 60.199 58.100 -0.288 0.000 1.149 103 Y CB -0.634 37.686 38.460 -0.234 0.000 0.976 103 Y HN 0.664 nan 8.280 nan 0.000 0.505 104 Y N 2.296 122.399 120.300 -0.329 0.000 2.717 104 Y HA 0.008 4.558 4.550 0.000 0.000 0.330 104 Y C 1.835 177.377 175.900 -0.597 0.000 1.217 104 Y CA -0.192 57.658 58.100 -0.418 0.000 1.506 104 Y CB 0.375 38.710 38.460 -0.208 0.000 1.268 104 Y HN 0.186 nan 8.280 nan 0.000 0.561 105 R N 3.835 123.538 120.500 -1.329 0.000 2.133 105 R HA -0.238 4.102 4.340 0.000 0.000 0.247 105 R C 0.578 175.964 176.300 -1.524 0.000 1.151 105 R CA 2.393 57.671 56.100 -1.370 0.000 0.971 105 R CB -0.685 28.918 30.300 -1.162 0.000 0.866 105 R HN 0.821 nan 8.270 nan 0.000 0.447 106 Y N -0.853 118.645 120.300 -1.336 0.000 2.507 106 Y HA 0.263 4.813 4.550 0.000 0.000 0.254 106 Y C -0.146 175.131 175.900 -1.038 0.000 1.171 106 Y CA -0.628 56.882 58.100 -0.984 0.000 1.238 106 Y CB 0.219 38.342 38.460 -0.562 0.000 1.148 106 Y HN 0.007 nan 8.280 nan 0.000 0.525 107 D N -0.178 119.852 120.400 -0.616 0.000 2.393 107 D HA 0.019 4.659 4.640 0.000 0.000 0.232 107 D C -0.186 175.865 176.300 -0.415 0.000 1.192 107 D CA -0.201 53.591 54.000 -0.348 0.000 0.882 107 D CB 0.328 41.109 40.800 -0.031 0.000 1.038 107 D HN 0.182 nan 8.370 nan 0.000 0.499 108 Y N 1.949 122.177 120.300 -0.120 0.000 2.466 108 Y HA 0.347 4.897 4.550 0.000 0.000 0.272 108 Y C 1.426 177.289 175.900 -0.062 0.000 1.169 108 Y CA -0.569 57.459 58.100 -0.121 0.000 1.285 108 Y CB -0.794 37.627 38.460 -0.066 0.000 1.078 108 Y HN 0.386 nan 8.280 nan 0.000 0.523 109 A N 1.000 123.853 122.820 0.055 0.000 2.507 109 A HA 0.254 4.574 4.320 0.000 0.000 0.235 109 A C 0.248 177.871 177.584 0.065 0.000 1.070 109 A CA 0.023 52.099 52.037 0.065 0.000 0.768 109 A CB -0.009 19.015 19.000 0.039 0.000 1.011 109 A HN 0.367 nan 8.150 nan 0.000 0.502 110 M N 2.341 122.000 119.600 0.099 0.000 2.055 110 M HA 0.159 4.639 4.480 0.000 0.000 0.346 110 M C -0.004 176.369 176.300 0.121 0.000 1.074 110 M CA -0.436 54.886 55.300 0.036 0.000 1.009 110 M CB 1.141 33.664 32.600 -0.129 0.000 1.423 110 M HN 0.866 nan 8.290 nan 0.000 0.410 111 D N 1.566 121.980 120.400 0.024 0.000 2.333 111 D HA -0.065 4.575 4.640 0.000 0.000 0.208 111 D C -0.462 175.681 176.300 -0.261 0.000 0.984 111 D CA 0.969 54.913 54.000 -0.093 0.000 0.873 111 D CB 0.150 40.873 40.800 -0.128 0.000 0.935 111 D HN 0.356 nan 8.370 nan 0.000 0.521 112 Y N -1.290 119.041 120.300 0.051 0.000 2.470 112 Y HA 0.428 4.978 4.550 0.000 0.000 0.341 112 Y C -1.158 174.811 175.900 0.114 0.000 1.021 112 Y CA -1.184 56.967 58.100 0.085 0.000 1.025 112 Y CB 1.502 39.900 38.460 -0.103 0.000 1.266 112 Y HN -0.238 nan 8.280 nan 0.000 0.448 113 W N 1.400 122.740 121.300 0.067 0.000 2.736 113 W HA 0.711 5.371 4.660 0.000 0.000 0.335 113 W C 0.387 176.953 176.519 0.078 0.000 1.059 113 W CA -1.241 56.116 57.345 0.021 0.000 1.226 113 W CB 1.541 30.935 29.460 -0.110 0.000 1.416 113 W HN 0.682 nan 8.180 nan 0.000 0.505 114 G N 1.205 110.191 108.800 0.310 0.000 2.553 114 G HA2 0.212 4.172 3.960 0.000 0.000 0.278 114 G HA3 0.212 4.172 3.960 0.000 0.000 0.278 114 G C 0.672 175.798 174.900 0.378 0.000 1.349 114 G CA -0.264 44.994 45.100 0.263 0.000 1.037 114 G HN 0.497 nan 8.290 nan 0.000 0.508 115 Q N -0.446 119.526 119.800 0.287 0.000 2.389 115 Q HA 0.250 4.590 4.340 0.000 0.000 0.204 115 Q C 0.853 177.043 176.000 0.318 0.000 0.944 115 Q CA 1.092 57.066 55.803 0.285 0.000 0.908 115 Q CB -0.321 28.513 28.738 0.160 0.000 1.002 115 Q HN 1.832 nan 8.270 nan 0.000 0.493 116 G N 0.205 109.150 108.800 0.243 0.000 2.692 116 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 116 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 116 G C -0.905 173.995 174.900 -0.000 0.000 1.243 116 G CA -0.230 44.826 45.100 -0.073 0.000 0.782 116 G HN 0.265 nan 8.290 nan 0.000 0.625 117 T N 0.545 115.107 114.554 0.015 0.000 2.886 117 T HA 0.663 5.013 4.350 0.000 0.000 0.292 117 T C 0.143 174.857 174.700 0.023 0.000 1.012 117 T CA 0.183 62.300 62.100 0.028 0.000 0.982 117 T CB 1.812 70.710 68.868 0.050 0.000 1.018 117 T HN 1.211 nan 8.240 nan 0.000 0.451 118 S N 1.924 117.620 115.700 -0.008 0.000 2.513 118 S HA 0.592 5.062 4.470 0.000 0.000 0.276 118 S C -0.448 174.141 174.600 -0.020 0.000 1.254 118 S CA -0.520 57.681 58.200 0.002 0.000 1.053 118 S CB 0.186 63.370 63.200 -0.027 0.000 0.958 118 S HN 0.479 nan 8.310 nan 0.000 0.491 119 V N 5.124 125.057 119.914 0.032 0.000 2.448 119 V HA 0.463 4.583 4.120 0.000 0.000 0.295 119 V C -0.131 175.978 176.094 0.024 0.000 1.025 119 V CA -0.645 61.639 62.300 -0.028 0.000 0.859 119 V CB 1.885 33.628 31.823 -0.133 0.000 0.988 119 V HN 0.929 nan 8.190 nan 0.000 0.431 120 T N 4.390 118.938 114.554 -0.010 0.000 2.791 120 T HA 0.472 4.822 4.350 0.000 0.000 0.288 120 T C -0.339 174.387 174.700 0.044 0.000 0.999 120 T CA -0.343 61.771 62.100 0.023 0.000 0.952 120 T CB 1.445 70.302 68.868 -0.019 0.000 0.938 120 T HN 0.332 nan 8.240 nan 0.000 0.444 121 V N 3.688 123.646 119.914 0.073 0.000 2.318 121 V HA 0.714 4.834 4.120 0.000 0.000 0.271 121 V C 0.193 176.347 176.094 0.100 0.000 1.030 121 V CA -0.370 61.972 62.300 0.070 0.000 0.844 121 V CB 0.815 32.680 31.823 0.070 0.000 1.015 121 V HN 0.916 nan 8.190 nan 0.000 0.460 122 S N 2.929 118.696 115.700 0.111 0.000 2.570 122 S HA 0.427 4.897 4.470 0.000 0.000 0.270 122 S C 0.752 175.415 174.600 0.105 0.000 1.149 122 S CA 0.140 58.423 58.200 0.139 0.000 0.837 122 S CB 2.245 65.603 63.200 0.263 0.000 1.124 122 S HN 0.847 nan 8.310 nan 0.000 0.465 123 S N 1.877 117.619 115.700 0.071 0.000 2.548 123 S HA 0.455 4.925 4.470 0.000 0.000 0.215 123 S C 0.970 175.587 174.600 0.028 0.000 0.976 123 S CA 0.237 58.462 58.200 0.041 0.000 0.908 123 S CB -0.385 62.826 63.200 0.019 0.000 0.781 123 S HN 1.186 nan 8.310 nan 0.000 0.519 124 A N 2.172 125.004 122.820 0.020 0.000 2.429 124 A HA 0.442 4.762 4.320 0.000 0.000 0.242 124 A C 0.260 177.869 177.584 0.041 0.000 1.088 124 A CA -0.484 51.509 52.037 -0.072 0.000 0.784 124 A CB 0.073 18.845 19.000 -0.380 0.000 1.038 124 A HN 0.633 nan 8.150 nan 0.000 0.501 125 K N 0.331 120.739 120.400 0.012 0.000 2.098 125 K HA 0.532 4.852 4.320 0.000 0.000 0.261 125 K C -0.400 176.335 176.600 0.225 0.000 0.987 125 K CA -0.394 55.950 56.287 0.095 0.000 0.916 125 K CB 0.574 33.105 32.500 0.051 0.000 1.039 125 K HN 0.415 nan 8.250 nan 0.000 0.455 126 T N 1.910 116.597 114.554 0.222 0.000 2.901 126 T HA 0.158 4.508 4.350 0.000 0.000 0.301 126 T C -0.436 174.414 174.700 0.250 0.000 1.012 126 T CA -0.119 62.148 62.100 0.278 0.000 1.135 126 T CB 0.367 69.335 68.868 0.167 0.000 0.936 126 T HN 0.535 nan 8.240 nan 0.000 0.539 127 T N 6.315 121.066 114.554 0.329 0.000 2.949 127 T HA 0.420 4.770 4.350 0.000 0.000 0.300 127 T C -2.598 172.247 174.700 0.242 0.000 0.988 127 T CA -1.210 61.033 62.100 0.238 0.000 0.993 127 T CB 1.722 70.713 68.868 0.206 0.000 0.984 127 T HN 0.329 nan 8.240 nan 0.000 0.442 128 P HA 0.313 nan 4.420 nan 0.000 0.274 128 P C -2.714 174.602 177.300 0.027 0.000 1.231 128 P CA -1.665 61.509 63.100 0.123 0.000 0.790 128 P CB -0.173 31.593 31.700 0.110 0.000 0.951 129 P HA 0.141 nan 4.420 nan 0.000 0.277 129 P C -0.519 176.729 177.300 -0.086 0.000 1.240 129 P CA -0.132 62.934 63.100 -0.057 0.000 0.798 129 P CB 0.575 32.138 31.700 -0.228 0.000 0.979 130 S N 0.338 115.977 115.700 -0.103 0.000 2.554 130 S HA 0.429 4.899 4.470 0.000 0.000 0.278 130 S C -0.068 174.252 174.600 -0.467 0.000 1.242 130 S CA -0.583 57.440 58.200 -0.294 0.000 1.051 130 S CB 0.781 63.794 63.200 -0.311 0.000 0.986 130 S HN 0.231 nan 8.310 nan 0.000 0.502 131 V N 3.708 123.276 119.914 -0.577 0.000 2.444 131 V HA 0.431 4.551 4.120 0.000 0.000 0.294 131 V C -1.564 174.232 176.094 -0.497 0.000 1.022 131 V CA -0.691 61.347 62.300 -0.436 0.000 0.850 131 V CB 0.765 32.442 31.823 -0.243 0.000 0.992 131 V HN 0.817 nan 8.190 nan 0.000 0.426 132 Y N 5.759 126.066 120.300 0.013 0.000 2.364 132 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 132 Y C -2.307 173.617 175.900 0.039 0.000 0.975 132 Y CA -3.269 54.847 58.100 0.026 0.000 1.089 132 Y CB 1.871 40.352 38.460 0.036 0.000 1.192 132 Y HN 0.419 nan 8.280 nan 0.000 0.454 133 P HA 0.183 nan 4.420 nan 0.000 0.279 133 P C -0.991 176.410 177.300 0.168 0.000 1.239 133 P CA -0.286 62.910 63.100 0.160 0.000 0.789 133 P CB 1.261 33.037 31.700 0.127 0.000 0.933 134 L N 2.603 123.936 121.223 0.183 0.000 2.366 134 L HA 0.538 4.878 4.340 0.000 0.000 0.266 134 L C 0.361 177.305 176.870 0.124 0.000 1.010 134 L CA -0.855 54.072 54.840 0.145 0.000 0.879 134 L CB 0.310 42.460 42.059 0.153 0.000 1.228 134 L HN 0.408 nan 8.230 nan 0.000 0.439 135 A N 5.064 127.939 122.820 0.092 0.000 2.295 135 A HA 0.930 5.250 4.320 0.000 0.000 0.318 135 A C -2.150 175.464 177.584 0.050 0.000 1.134 135 A CA -1.089 50.990 52.037 0.071 0.000 0.827 135 A CB -0.036 19.001 19.000 0.062 0.000 1.136 135 A HN 0.522 nan 8.150 nan 0.000 0.493 136 P HA 0.150 nan 4.420 nan 0.000 0.269 136 P C 1.161 178.475 177.300 0.023 0.000 1.217 136 P CA 0.392 63.508 63.100 0.027 0.000 0.783 136 P CB 0.335 32.047 31.700 0.019 0.000 0.898 137 G N 0.252 109.063 108.800 0.018 0.000 2.450 137 G HA2 -0.134 3.826 3.960 0.000 0.000 0.220 137 G HA3 -0.134 3.826 3.960 0.000 0.000 0.220 137 G C 0.581 175.489 174.900 0.013 0.000 1.130 137 G CA 0.861 45.970 45.100 0.014 0.000 0.760 137 G HN 0.695 nan 8.290 nan 0.000 0.557 138 S N -1.470 114.238 115.700 0.013 0.000 2.557 138 S HA 0.633 5.103 4.470 0.000 0.000 0.291 138 S C 0.665 175.273 174.600 0.013 0.000 1.116 138 S CA 0.195 58.402 58.200 0.012 0.000 0.992 138 S CB 1.828 65.033 63.200 0.009 0.000 1.028 138 S HN 0.426 nan 8.310 nan 0.000 0.484 139 A N 3.693 126.521 122.820 0.014 0.000 2.095 139 A HA 0.510 4.830 4.320 0.000 0.000 0.212 139 A C 1.901 179.491 177.584 0.010 0.000 1.162 139 A CA 0.923 52.968 52.037 0.013 0.000 0.753 139 A CB -0.591 18.419 19.000 0.016 0.000 0.840 139 A HN 1.162 nan 8.150 nan 0.000 0.468 140 A N -0.681 122.144 122.820 0.009 0.000 2.081 140 A HA 0.133 4.453 4.320 0.000 0.000 0.214 140 A C 1.017 178.605 177.584 0.006 0.000 1.158 140 A CA 0.221 52.262 52.037 0.007 0.000 0.724 140 A CB -0.070 18.934 19.000 0.007 0.000 0.826 140 A HN 0.553 nan 8.150 nan 0.000 0.463 141 Q N 1.363 121.166 119.800 0.006 0.000 2.465 141 Q HA 0.405 4.745 4.340 0.000 0.000 0.237 141 Q C -0.732 175.271 176.000 0.004 0.000 1.051 141 Q CA -0.281 55.525 55.803 0.005 0.000 0.874 141 Q CB 1.047 29.788 28.738 0.005 0.000 1.207 141 Q HN 0.490 nan 8.270 nan 0.000 0.508 142 T N -0.444 114.111 114.554 0.003 0.000 2.883 142 T HA 0.560 4.910 4.350 0.000 0.000 0.284 142 T C -0.172 174.529 174.700 0.001 0.000 1.041 142 T CA -0.992 61.109 62.100 0.002 0.000 1.007 142 T CB 1.235 70.103 68.868 0.001 0.000 1.220 142 T HN 0.266 nan 8.240 nan 0.000 0.552 143 N N -0.033 118.667 118.700 -0.000 0.000 2.701 143 N HA 0.375 5.115 4.740 0.000 0.000 0.290 143 N C 1.317 176.826 175.510 -0.003 0.000 1.338 143 N CA -0.494 52.556 53.050 -0.001 0.000 0.799 143 N CB 1.385 39.872 38.487 -0.000 0.000 1.491 143 N HN 0.727 nan 8.380 nan 0.000 0.540 144 S N -0.691 115.007 115.700 -0.003 0.000 2.442 144 S HA -0.006 4.464 4.470 0.000 0.000 0.236 144 S C 0.623 175.218 174.600 -0.009 0.000 1.007 144 S CA 0.889 59.086 58.200 -0.005 0.000 0.965 144 S CB -0.098 63.099 63.200 -0.004 0.000 0.773 144 S HN 0.421 nan 8.310 nan 0.000 0.504 145 M N 1.294 120.889 119.600 -0.009 0.000 2.602 145 M HA 0.626 5.106 4.480 0.000 0.000 0.312 145 M C -0.834 175.457 176.300 -0.016 0.000 1.181 145 M CA -0.937 54.354 55.300 -0.016 0.000 0.910 145 M CB 1.694 34.285 32.600 -0.015 0.000 1.723 145 M HN 0.041 nan 8.290 nan 0.000 0.459 146 V N 1.458 121.356 119.914 -0.026 0.000 2.656 146 V HA 0.798 4.918 4.120 0.000 0.000 0.307 146 V C -0.741 175.326 176.094 -0.044 0.000 1.051 146 V CA -0.199 62.086 62.300 -0.025 0.000 0.893 146 V CB 2.097 33.907 31.823 -0.022 0.000 0.999 146 V HN 1.021 nan 8.190 nan 0.000 0.426 147 T N 6.610 121.145 114.554 -0.032 0.000 2.823 147 T HA 0.738 5.088 4.350 0.000 0.000 0.279 147 T C -1.178 173.495 174.700 -0.044 0.000 0.998 147 T CA -0.554 61.516 62.100 -0.051 0.000 0.994 147 T CB 1.299 70.154 68.868 -0.020 0.000 0.960 147 T HN 0.544 nan 8.240 nan 0.000 0.448 148 L N 2.828 123.989 121.223 -0.104 0.000 2.301 148 L HA 0.960 5.300 4.340 0.000 0.000 0.264 148 L C 0.710 177.591 176.870 0.018 0.000 1.016 148 L CA -0.409 54.404 54.840 -0.045 0.000 0.821 148 L CB 1.839 43.841 42.059 -0.096 0.000 1.346 148 L HN 1.070 nan 8.230 nan 0.000 0.429 149 G N -0.833 108.095 108.800 0.213 0.000 2.680 149 G HA2 0.599 4.559 3.960 0.000 0.000 0.290 149 G HA3 0.599 4.559 3.960 0.000 0.000 0.290 149 G C -1.954 173.241 174.900 0.491 0.000 1.355 149 G CA -0.437 44.880 45.100 0.362 0.000 0.903 149 G HN 0.663 nan 8.290 nan 0.000 0.474 150 c N 1.016 119.878 118.600 0.436 0.000 2.551 150 c HA 0.693 5.263 4.570 0.000 0.000 0.332 150 c C -0.687 173.516 174.090 0.188 0.000 1.139 150 c CA -0.713 55.754 56.329 0.229 0.000 1.328 150 c CB 0.012 42.520 42.510 -0.003 0.000 1.903 150 c HN 0.739 nan 8.230 nan 0.000 0.459 151 L N 6.554 127.884 121.223 0.178 0.000 2.272 151 L HA 0.665 5.005 4.340 0.000 0.000 0.289 151 L C -0.729 176.227 176.870 0.143 0.000 1.032 151 L CA -0.296 54.664 54.840 0.200 0.000 0.810 151 L CB 1.555 43.782 42.059 0.281 0.000 1.205 151 L HN 0.563 nan 8.230 nan 0.000 0.422 152 V N 5.419 125.409 119.914 0.128 0.000 2.304 152 V HA 0.350 4.470 4.120 0.000 0.000 0.278 152 V C -0.061 176.159 176.094 0.209 0.000 1.018 152 V CA -0.645 61.693 62.300 0.062 0.000 0.814 152 V CB 1.351 33.162 31.823 -0.021 0.000 1.021 152 V HN 0.636 nan 8.190 nan 0.000 0.440 153 K N 2.807 123.315 120.400 0.181 0.000 2.203 153 K HA 0.665 4.985 4.320 0.000 0.000 0.251 153 K C 0.773 177.503 176.600 0.217 0.000 0.944 153 K CA 0.140 56.566 56.287 0.233 0.000 0.829 153 K CB 1.683 34.347 32.500 0.273 0.000 1.125 153 K HN 0.890 nan 8.250 nan 0.000 0.430 154 G N 2.915 111.812 108.800 0.162 0.000 2.298 154 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 154 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 154 G C -0.731 174.248 174.900 0.131 0.000 1.075 154 G CA 0.997 46.155 45.100 0.097 0.000 0.960 154 G HN 0.601 nan 8.290 nan 0.000 0.502 155 Y N -2.251 118.086 120.300 0.062 0.000 2.650 155 Y HA 0.903 5.453 4.550 0.000 0.000 0.331 155 Y C -0.427 175.625 175.900 0.252 0.000 1.082 155 Y CA -3.151 54.950 58.100 0.002 0.000 1.171 155 Y CB 1.451 39.709 38.460 -0.338 0.000 1.326 155 Y HN 0.541 nan 8.280 nan 0.000 0.513 156 F N 2.223 122.324 119.950 0.253 0.000 2.669 156 F HA 0.562 5.089 4.527 0.000 0.000 0.315 156 F C -3.102 172.957 175.800 0.431 0.000 1.109 156 F CA -1.839 56.352 58.000 0.319 0.000 1.028 156 F CB 2.104 41.205 39.000 0.168 0.000 1.287 156 F HN 0.484 nan 8.300 nan 0.000 0.452 157 P HA 0.258 nan 4.420 nan 0.000 0.310 157 P C -0.970 176.253 177.300 -0.130 0.000 1.309 157 P CA -0.220 62.315 63.100 -0.941 0.000 0.769 157 P CB 1.218 32.347 31.700 -0.953 0.000 1.327 158 E N 0.168 120.153 120.200 -0.358 0.000 2.392 158 E HA 0.241 4.591 4.350 0.000 0.000 0.259 158 E C -1.755 174.786 176.600 -0.098 0.000 1.108 158 E CA -1.030 55.246 56.400 -0.206 0.000 0.916 158 E CB -0.013 29.401 29.700 -0.476 0.000 0.989 158 E HN 0.422 nan 8.360 nan 0.000 0.432 159 P HA 0.362 nan 4.420 nan 0.000 0.307 159 P C -0.839 176.480 177.300 0.032 0.000 1.307 159 P CA -0.596 62.498 63.100 -0.009 0.000 0.814 159 P CB 1.304 32.983 31.700 -0.034 0.000 1.311 160 V N -0.905 118.964 119.914 -0.075 0.000 2.914 160 V HA 0.454 4.574 4.120 0.000 0.000 0.314 160 V C -0.419 175.608 176.094 -0.112 0.000 1.084 160 V CA -0.344 61.850 62.300 -0.177 0.000 0.963 160 V CB 2.293 33.782 31.823 -0.558 0.000 1.025 160 V HN 0.573 nan 8.190 nan 0.000 0.432 161 T N 3.760 118.251 114.554 -0.105 0.000 2.786 161 T HA 0.572 4.922 4.350 0.000 0.000 0.283 161 T C -0.664 173.969 174.700 -0.112 0.000 0.992 161 T CA -0.243 61.809 62.100 -0.081 0.000 0.954 161 T CB 1.298 70.131 68.868 -0.058 0.000 0.934 161 T HN 0.368 nan 8.240 nan 0.000 0.440 162 V N 3.517 123.368 119.914 -0.104 0.000 2.483 162 V HA 0.712 4.832 4.120 0.000 0.000 0.295 162 V C 0.381 176.380 176.094 -0.159 0.000 1.035 162 V CA -0.456 61.740 62.300 -0.173 0.000 0.896 162 V CB 1.947 33.673 31.823 -0.162 0.000 0.986 162 V HN 0.900 nan 8.190 nan 0.000 0.447 163 T N 3.064 117.460 114.554 -0.264 0.000 2.883 163 T HA 0.613 4.963 4.350 0.000 0.000 0.296 163 T C -1.892 172.627 174.700 -0.302 0.000 1.117 163 T CA -0.387 61.625 62.100 -0.146 0.000 1.006 163 T CB 1.429 70.249 68.868 -0.079 0.000 1.191 163 T HN 0.581 nan 8.240 nan 0.000 0.508 164 W N 2.099 123.390 121.300 -0.014 0.000 2.600 164 W HA 0.453 5.113 4.660 0.000 0.000 0.325 164 W C 0.277 176.791 176.519 -0.009 0.000 1.034 164 W CA -0.540 56.800 57.345 -0.009 0.000 1.226 164 W CB 0.769 30.223 29.460 -0.009 0.000 1.379 164 W HN 0.694 nan 8.180 nan 0.000 0.466 165 N N 1.831 120.650 118.700 0.198 0.000 2.727 165 N HA -0.240 4.500 4.740 0.000 0.000 0.249 165 N C 0.177 175.726 175.510 0.065 0.000 1.048 165 N CA 1.625 54.744 53.050 0.115 0.000 0.714 165 N CB -1.721 36.837 38.487 0.118 0.000 0.959 165 N HN 0.519 nan 8.380 nan 0.000 0.544 166 S N -2.787 112.932 115.700 0.031 0.000 3.561 166 S HA -0.138 4.332 4.470 0.000 0.000 0.318 166 S C 1.343 175.955 174.600 0.021 0.000 1.181 166 S CA 1.739 59.944 58.200 0.008 0.000 0.916 166 S CB -1.519 61.685 63.200 0.006 0.000 0.966 166 S HN 1.696 nan 8.310 nan 0.000 0.550 167 G N -0.891 107.936 108.800 0.046 0.000 2.175 167 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 167 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 167 G C 0.843 175.775 174.900 0.053 0.000 0.982 167 G CA 0.760 45.890 45.100 0.050 0.000 0.641 167 G HN 0.782 nan 8.290 nan 0.000 0.527 168 S N -0.823 114.910 115.700 0.056 0.000 2.387 168 S HA 0.150 4.620 4.470 0.000 0.000 0.226 168 S C 0.912 175.541 174.600 0.047 0.000 1.026 168 S CA 0.853 59.079 58.200 0.044 0.000 0.972 168 S CB 0.008 63.232 63.200 0.039 0.000 0.814 168 S HN 0.424 nan 8.310 nan 0.000 0.477 169 L N 2.708 123.979 121.223 0.079 0.000 2.302 169 L HA 0.320 4.660 4.340 0.000 0.000 0.285 169 L C 0.916 177.826 176.870 0.066 0.000 1.090 169 L CA -0.084 54.793 54.840 0.063 0.000 0.866 169 L CB 0.319 42.435 42.059 0.096 0.000 1.244 169 L HN 0.149 nan 8.230 nan 0.000 0.435 170 S N -0.004 115.708 115.700 0.020 0.000 2.575 170 S HA 0.159 4.629 4.470 0.000 0.000 0.230 170 S C 0.710 175.286 174.600 -0.040 0.000 1.062 170 S CA 0.214 58.421 58.200 0.012 0.000 0.913 170 S CB -0.040 63.167 63.200 0.013 0.000 0.837 170 S HN 0.567 nan 8.310 nan 0.000 0.487 171 S N 0.840 116.507 115.700 -0.056 0.000 2.601 171 S HA 0.598 5.068 4.470 0.000 0.000 0.271 171 S C 1.174 175.693 174.600 -0.135 0.000 1.305 171 S CA 0.107 58.255 58.200 -0.086 0.000 1.022 171 S CB 0.481 63.644 63.200 -0.062 0.000 0.940 171 S HN 1.612 nan 8.310 nan 0.000 0.525 172 G N 0.155 108.849 108.800 -0.176 0.000 2.160 172 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 172 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 172 G C -0.106 174.600 174.900 -0.323 0.000 1.008 172 G CA 0.109 45.078 45.100 -0.219 0.000 0.724 172 G HN 1.090 nan 8.290 nan 0.000 0.514 173 V N 0.007 119.701 119.914 -0.366 0.000 2.472 173 V HA 0.658 4.778 4.120 0.000 0.000 0.290 173 V C 0.054 175.847 176.094 -0.502 0.000 1.037 173 V CA -0.676 61.429 62.300 -0.324 0.000 0.908 173 V CB 1.701 33.457 31.823 -0.112 0.000 0.985 173 V HN 0.414 nan 8.190 nan 0.000 0.454 174 H N 1.160 120.157 119.070 -0.122 0.000 2.906 174 H HA 0.449 5.005 4.556 0.000 0.000 0.324 174 H C -0.507 174.556 175.328 -0.441 0.000 0.973 174 H CA -0.345 55.497 56.048 -0.344 0.000 1.321 174 H CB 1.523 31.016 29.762 -0.448 0.000 1.535 174 H HN 0.605 nan 8.280 nan 0.000 0.518 175 T N 4.620 119.025 114.554 -0.247 0.000 2.770 175 T HA 0.250 4.600 4.350 0.000 0.000 0.297 175 T C -0.246 174.326 174.700 -0.213 0.000 0.997 175 T CA -0.575 61.459 62.100 -0.110 0.000 0.949 175 T CB -0.039 68.848 68.868 0.031 0.000 0.941 175 T HN 0.226 nan 8.240 nan 0.000 0.457 176 F N 3.916 123.950 119.950 0.141 0.000 2.399 176 F HA 0.376 4.903 4.527 0.000 0.000 0.342 176 F C -1.646 174.216 175.800 0.104 0.000 1.106 176 F CA -2.499 55.568 58.000 0.113 0.000 1.196 176 F CB -0.037 39.025 39.000 0.103 0.000 1.163 176 F HN 0.338 nan 8.300 nan 0.000 0.547 177 P HA 0.071 nan 4.420 nan 0.000 0.265 177 P C -0.767 176.657 177.300 0.207 0.000 1.187 177 P CA -0.143 63.064 63.100 0.179 0.000 0.766 177 P CB 0.371 32.161 31.700 0.150 0.000 0.820 178 A N 2.821 125.753 122.820 0.186 0.000 2.386 178 A HA 0.448 4.768 4.320 0.000 0.000 0.248 178 A C 0.067 177.804 177.584 0.256 0.000 1.082 178 A CA -0.243 51.933 52.037 0.232 0.000 0.789 178 A CB -0.014 19.110 19.000 0.206 0.000 1.025 178 A HN 0.466 nan 8.150 nan 0.000 0.490 179 V N 0.590 120.644 119.914 0.232 0.000 2.448 179 V HA 0.667 4.787 4.120 0.000 0.000 0.295 179 V C -0.456 175.689 176.094 0.085 0.000 1.025 179 V CA -0.942 61.451 62.300 0.156 0.000 0.859 179 V CB 1.060 32.937 31.823 0.089 0.000 0.988 179 V HN 0.859 nan 8.190 nan 0.000 0.431 180 L N 4.044 125.255 121.223 -0.020 0.000 2.276 180 L HA 0.665 5.005 4.340 0.000 0.000 0.286 180 L C -0.196 176.565 176.870 -0.181 0.000 1.061 180 L CA 0.546 55.200 54.840 -0.311 0.000 0.807 180 L CB 0.967 42.783 42.059 -0.405 0.000 1.177 180 L HN 1.021 nan 8.230 nan 0.000 0.429 181 Q N 3.091 122.776 119.800 -0.192 0.000 2.281 181 Q HA 0.352 4.692 4.340 0.000 0.000 0.263 181 Q C -0.492 175.435 176.000 -0.123 0.000 0.989 181 Q CA -0.363 55.370 55.803 -0.118 0.000 0.852 181 Q CB 1.673 30.372 28.738 -0.066 0.000 1.337 181 Q HN 0.763 nan 8.270 nan 0.000 0.418 182 S N 3.708 119.343 115.700 -0.107 0.000 3.706 182 S HA -0.163 4.307 4.470 0.000 0.000 0.363 182 S C -0.377 174.139 174.600 -0.139 0.000 0.999 182 S CA 1.119 59.258 58.200 -0.101 0.000 1.143 182 S CB -1.135 62.022 63.200 -0.071 0.000 0.902 182 S HN 0.991 nan 8.310 nan 0.000 0.476 183 D N -1.963 118.325 120.400 -0.187 0.000 3.059 183 D HA -0.186 4.454 4.640 0.000 0.000 0.220 183 D C -0.323 175.818 176.300 -0.264 0.000 1.169 183 D CA 1.276 55.119 54.000 -0.261 0.000 0.902 183 D CB -0.749 39.885 40.800 -0.277 0.000 1.116 183 D HN 0.459 nan 8.370 nan 0.000 0.417 184 L N -0.288 120.793 121.223 -0.237 0.000 2.388 184 L HA 0.451 4.791 4.340 0.000 0.000 0.264 184 L C -0.184 176.493 176.870 -0.322 0.000 0.998 184 L CA -1.143 53.594 54.840 -0.171 0.000 0.817 184 L CB 1.322 43.336 42.059 -0.076 0.000 1.338 184 L HN -0.154 nan 8.230 nan 0.000 0.414 185 Y N 0.287 120.384 120.300 -0.338 0.000 2.376 185 Y HA 0.690 5.240 4.550 0.000 0.000 0.325 185 Y C 0.507 176.159 175.900 -0.414 0.000 1.199 185 Y CA -0.241 57.565 58.100 -0.490 0.000 1.206 185 Y CB 1.857 39.757 38.460 -0.934 0.000 1.229 185 Y HN 0.456 nan 8.280 nan 0.000 0.480 186 T N 4.140 118.727 114.554 0.054 0.000 2.916 186 T HA 0.650 5.000 4.350 0.000 0.000 0.298 186 T C -1.559 173.288 174.700 0.245 0.000 1.031 186 T CA -0.692 61.515 62.100 0.178 0.000 0.993 186 T CB 1.178 70.123 68.868 0.127 0.000 1.045 186 T HN 0.475 nan 8.240 nan 0.000 0.454 187 L N 0.307 121.710 121.223 0.301 0.000 2.415 187 L HA 1.027 5.367 4.340 0.000 0.000 0.256 187 L C -0.477 176.538 176.870 0.240 0.000 1.010 187 L CA -0.905 54.096 54.840 0.268 0.000 0.826 187 L CB 1.773 44.002 42.059 0.284 0.000 1.405 187 L HN 0.651 nan 8.230 nan 0.000 0.410 188 S N -0.114 115.754 115.700 0.280 0.000 2.599 188 S HA 0.909 5.379 4.470 0.000 0.000 0.294 188 S C -0.625 174.251 174.600 0.461 0.000 1.094 188 S CA -0.426 57.957 58.200 0.304 0.000 0.931 188 S CB 1.567 64.902 63.200 0.226 0.000 1.093 188 S HN 1.130 nan 8.310 nan 0.000 0.488 189 S N 0.823 116.787 115.700 0.441 0.000 2.571 189 S HA 0.742 5.212 4.470 0.000 0.000 0.284 189 S C -0.700 174.256 174.600 0.593 0.000 1.128 189 S CA -0.465 58.037 58.200 0.503 0.000 0.970 189 S CB 1.159 64.632 63.200 0.456 0.000 1.039 189 S HN 1.319 nan 8.310 nan 0.000 0.485 190 S N 2.859 118.837 115.700 0.464 0.000 2.568 190 S HA 0.864 5.334 4.470 0.000 0.000 0.302 190 S C -0.872 173.653 174.600 -0.124 0.000 1.082 190 S CA -0.715 57.628 58.200 0.239 0.000 1.009 190 S CB 1.628 65.011 63.200 0.306 0.000 1.069 190 S HN 1.013 nan 8.310 nan 0.000 0.500 191 V N 1.701 121.328 119.914 -0.479 0.000 2.686 191 V HA 0.683 4.803 4.120 0.000 0.000 0.306 191 V C -1.105 174.756 176.094 -0.389 0.000 1.065 191 V CA -0.132 61.755 62.300 -0.688 0.000 0.894 191 V CB 2.206 33.172 31.823 -1.427 0.000 1.004 191 V HN 1.135 nan 8.190 nan 0.000 0.424 192 T N 6.382 120.785 114.554 -0.251 0.000 2.786 192 T HA 0.661 5.011 4.350 0.000 0.000 0.283 192 T C -0.478 174.140 174.700 -0.136 0.000 0.992 192 T CA -0.290 61.723 62.100 -0.144 0.000 0.954 192 T CB 1.247 70.077 68.868 -0.064 0.000 0.934 192 T HN 1.057 nan 8.240 nan 0.000 0.440 193 V N 1.865 121.712 119.914 -0.113 0.000 3.001 193 V HA 0.809 4.929 4.120 0.000 0.000 0.314 193 V C -3.016 173.047 176.094 -0.052 0.000 1.099 193 V CA -3.422 58.827 62.300 -0.085 0.000 0.989 193 V CB 1.584 33.355 31.823 -0.087 0.000 1.040 193 V HN 0.453 nan 8.190 nan 0.000 0.434 194 P HA 0.121 nan 4.420 nan 0.000 0.268 194 P C 0.974 178.261 177.300 -0.021 0.000 1.208 194 P CA 0.361 63.446 63.100 -0.025 0.000 0.777 194 P CB 0.639 32.328 31.700 -0.020 0.000 0.875 195 S N 1.143 116.835 115.700 -0.015 0.000 2.419 195 S HA -0.149 4.321 4.470 0.000 0.000 0.235 195 S C 1.793 176.389 174.600 -0.007 0.000 1.019 195 S CA 1.879 60.073 58.200 -0.010 0.000 0.982 195 S CB -0.873 62.323 63.200 -0.006 0.000 0.789 195 S HN 0.631 nan 8.310 nan 0.000 0.490 196 S N 1.068 116.764 115.700 -0.007 0.000 2.447 196 S HA 0.073 4.543 4.470 0.000 0.000 0.233 196 S C -0.840 173.758 174.600 -0.003 0.000 1.006 196 S CA 0.496 58.694 58.200 -0.004 0.000 0.957 196 S CB -1.525 61.673 63.200 -0.004 0.000 0.773 196 S HN 0.435 nan 8.310 nan 0.000 0.507 197 P HA 0.153 nan 4.420 nan 0.000 0.221 197 P C 0.556 177.856 177.300 0.000 0.000 1.155 197 P CA 0.780 63.877 63.100 -0.004 0.000 0.812 197 P CB 0.189 31.881 31.700 -0.013 0.000 0.801 198 R N -0.409 120.089 120.500 -0.003 0.000 2.564 198 R HA 0.250 4.590 4.340 0.000 0.000 0.284 198 R C -2.319 173.984 176.300 0.005 0.000 1.031 198 R CA -1.625 54.478 56.100 0.004 0.000 0.904 198 R CB 2.002 32.304 30.300 0.003 0.000 1.199 198 R HN -0.118 nan 8.270 nan 0.000 0.443 199 P HA 0.103 nan 4.420 nan 0.000 0.257 199 P C 0.230 177.540 177.300 0.016 0.000 1.325 199 P CA 0.201 63.311 63.100 0.016 0.000 0.850 199 P CB 0.618 32.328 31.700 0.018 0.000 1.324 200 S N -0.205 115.502 115.700 0.012 0.000 2.481 200 S HA -0.015 4.455 4.470 0.000 0.000 0.231 200 S C 0.775 175.383 174.600 0.014 0.000 0.996 200 S CA 0.782 58.989 58.200 0.011 0.000 0.942 200 S CB -0.078 63.126 63.200 0.008 0.000 0.768 200 S HN 0.415 nan 8.310 nan 0.000 0.520 201 E N 0.079 120.289 120.200 0.017 0.000 2.320 201 E HA 0.348 4.698 4.350 0.000 0.000 0.264 201 E C -0.905 175.713 176.600 0.031 0.000 0.923 201 E CA -0.540 55.872 56.400 0.021 0.000 0.796 201 E CB 1.371 31.082 29.700 0.019 0.000 1.262 201 E HN -0.104 nan 8.360 nan 0.000 0.428 202 T N 1.097 115.672 114.554 0.036 0.000 2.884 202 T HA 0.266 4.616 4.350 0.000 0.000 0.298 202 T C -0.462 174.279 174.700 0.068 0.000 0.998 202 T CA -0.286 61.843 62.100 0.049 0.000 1.124 202 T CB 0.496 69.390 68.868 0.043 0.000 0.931 202 T HN 0.066 nan 8.240 nan 0.000 0.531 203 V N 3.765 123.737 119.914 0.097 0.000 2.487 203 V HA 0.511 4.631 4.120 0.000 0.000 0.298 203 V C 0.052 176.269 176.094 0.204 0.000 1.028 203 V CA -0.717 61.676 62.300 0.156 0.000 0.860 203 V CB 2.240 34.152 31.823 0.149 0.000 0.991 203 V HN 0.972 nan 8.190 nan 0.000 0.427 204 T N 3.210 117.895 114.554 0.219 0.000 2.841 204 T HA 0.313 4.663 4.350 0.000 0.000 0.283 204 T C -0.603 174.106 174.700 0.015 0.000 1.000 204 T CA -0.318 61.854 62.100 0.120 0.000 0.977 204 T CB 1.482 70.376 68.868 0.044 0.000 0.979 204 T HN 0.802 nan 8.240 nan 0.000 0.446 205 c N 4.343 122.811 118.600 -0.219 0.000 2.347 205 c HA 0.590 5.160 4.570 0.000 0.000 0.353 205 c C -0.244 173.599 174.090 -0.411 0.000 1.273 205 c CA -0.691 55.216 56.329 -0.702 0.000 1.861 205 c CB -1.482 40.575 42.510 -0.755 0.000 2.420 205 c HN 0.937 nan 8.230 nan 0.000 0.542 206 N N 3.856 122.304 118.700 -0.420 0.000 2.407 206 N HA 0.590 5.330 4.740 0.000 0.000 0.277 206 N C -1.347 174.012 175.510 -0.252 0.000 0.995 206 N CA -0.522 52.378 53.050 -0.250 0.000 0.903 206 N CB 1.876 40.263 38.487 -0.167 0.000 1.218 206 N HN 0.446 nan 8.380 nan 0.000 0.487 207 V N 1.183 120.975 119.914 -0.203 0.000 2.448 207 V HA 0.795 4.915 4.120 0.000 0.000 0.295 207 V C -0.268 175.743 176.094 -0.139 0.000 1.025 207 V CA -0.786 61.399 62.300 -0.191 0.000 0.859 207 V CB 1.288 32.986 31.823 -0.208 0.000 0.988 207 V HN 0.802 nan 8.190 nan 0.000 0.431 208 A N 3.219 125.966 122.820 -0.121 0.000 2.330 208 A HA 0.684 5.004 4.320 0.000 0.000 0.327 208 A C -0.524 177.030 177.584 -0.050 0.000 1.155 208 A CA -0.488 51.501 52.037 -0.080 0.000 0.803 208 A CB 0.686 19.643 19.000 -0.071 0.000 1.208 208 A HN 0.990 nan 8.150 nan 0.000 0.477 209 H N 4.618 123.596 119.070 -0.153 0.000 2.675 209 H HA 0.268 4.824 4.556 0.000 0.000 0.258 209 H C -2.116 173.152 175.328 -0.099 0.000 1.271 209 H CA -2.040 53.912 56.048 -0.161 0.000 1.462 209 H CB 1.466 31.124 29.762 -0.174 0.000 1.467 209 H HN 0.409 nan 8.280 nan 0.000 0.501 210 P HA -0.170 nan 4.420 nan 0.000 0.216 210 P C 1.422 178.537 177.300 -0.308 0.000 1.153 210 P CA 1.646 64.611 63.100 -0.224 0.000 0.858 210 P CB 0.160 31.765 31.700 -0.159 0.000 0.789 211 A N 0.198 122.714 122.820 -0.508 0.000 1.972 211 A HA -0.152 4.168 4.320 0.000 0.000 0.219 211 A C 2.139 179.550 177.584 -0.288 0.000 1.169 211 A CA 2.255 54.057 52.037 -0.390 0.000 0.635 211 A CB -1.331 17.433 19.000 -0.392 0.000 0.810 211 A HN 0.389 nan 8.150 nan 0.000 0.446 212 S N -1.890 113.608 115.700 -0.337 0.000 2.557 212 S HA 0.288 4.758 4.470 0.000 0.000 0.223 212 S C 0.456 175.025 174.600 -0.052 0.000 0.969 212 S CA 0.603 58.763 58.200 -0.067 0.000 0.927 212 S CB -0.385 62.896 63.200 0.136 0.000 0.806 212 S HN 0.662 nan 8.310 nan 0.000 0.489 213 S N 1.277 116.918 115.700 -0.099 0.000 3.524 213 S HA -0.122 4.348 4.470 0.000 0.000 0.377 213 S C -0.104 174.475 174.600 -0.034 0.000 0.949 213 S CA 0.919 59.080 58.200 -0.065 0.000 1.264 213 S CB -2.000 61.169 63.200 -0.051 0.000 0.918 213 S HN 0.784 nan 8.310 nan 0.000 0.517 214 T N 2.225 116.766 114.554 -0.022 0.000 2.861 214 T HA 0.561 4.911 4.350 0.000 0.000 0.287 214 T C -0.290 174.396 174.700 -0.023 0.000 1.003 214 T CA -0.793 61.304 62.100 -0.004 0.000 0.977 214 T CB 1.719 70.609 68.868 0.037 0.000 0.996 214 T HN 0.232 nan 8.240 nan 0.000 0.448 215 K N 1.935 122.313 120.400 -0.037 0.000 2.443 215 K HA 0.712 5.032 4.320 0.000 0.000 0.252 215 K C -1.452 175.111 176.600 -0.062 0.000 0.933 215 K CA -0.836 55.419 56.287 -0.054 0.000 0.792 215 K CB 2.560 35.029 32.500 -0.052 0.000 1.185 215 K HN 0.287 nan 8.250 nan 0.000 0.425 216 V N 2.363 122.227 119.914 -0.084 0.000 2.588 216 V HA 0.316 4.436 4.120 0.000 0.000 0.304 216 V C -0.970 175.061 176.094 -0.105 0.000 1.042 216 V CA -0.938 61.308 62.300 -0.091 0.000 0.877 216 V CB 1.976 33.732 31.823 -0.112 0.000 0.996 216 V HN 0.720 nan 8.190 nan 0.000 0.425 217 D N 4.277 124.626 120.400 -0.085 0.000 2.391 217 D HA 0.484 5.124 4.640 0.000 0.000 0.245 217 D C -0.646 175.612 176.300 -0.071 0.000 1.069 217 D CA -0.564 53.385 54.000 -0.086 0.000 0.831 217 D CB 2.279 43.043 40.800 -0.059 0.000 1.204 217 D HN 0.301 nan 8.370 nan 0.000 0.503 218 K N 2.109 122.460 120.400 -0.081 0.000 2.502 218 K HA 0.295 4.615 4.320 0.000 0.000 0.254 218 K C -0.070 176.524 176.600 -0.010 0.000 0.947 218 K CA -0.644 55.617 56.287 -0.044 0.000 0.834 218 K CB 2.612 35.083 32.500 -0.049 0.000 1.112 218 K HN 0.185 nan 8.250 nan 0.000 0.427 219 K N 2.238 122.649 120.400 0.020 0.000 2.326 219 K HA 0.252 4.572 4.320 0.000 0.000 0.275 219 K C 0.302 176.951 176.600 0.081 0.000 1.018 219 K CA -0.496 55.823 56.287 0.053 0.000 0.962 219 K CB 0.611 33.138 32.500 0.044 0.000 0.953 219 K HN 0.304 nan 8.250 nan 0.000 0.475 220 I N 4.156 124.800 120.570 0.123 0.000 2.281 220 I HA 0.051 4.221 4.170 0.000 0.000 0.293 220 I C 0.221 176.395 176.117 0.096 0.000 1.085 220 I CA -0.301 61.083 61.300 0.139 0.000 1.257 220 I CB 0.088 38.210 38.000 0.202 0.000 1.430 220 I HN 0.308 nan 8.210 nan 0.000 0.489 221 V N 7.875 127.835 119.914 0.077 0.000 2.630 221 V HA 0.699 4.819 4.120 0.000 0.000 0.305 221 V C -2.043 174.083 176.094 0.053 0.000 1.046 221 V CA -1.515 60.819 62.300 0.058 0.000 0.934 221 V CB 1.395 33.246 31.823 0.047 0.000 1.003 221 V HN 0.555 nan 8.190 nan 0.000 0.451 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.121 63.100 0.035 0.000 0.800 222 P CB 0.000 31.716 31.700 0.027 0.000 0.726