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 1mci_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 2 S N 0.793 116.517 115.700 0.040 0.000 1.926 2 S HA -0.377 4.093 4.470 -0.000 0.000 0.218 2 S C 1.272 175.895 174.600 0.038 0.000 1.007 2 S CA 1.920 60.147 58.200 0.044 0.000 1.736 2 S CB -2.138 61.078 63.200 0.028 0.000 2.324 2 S HN 1.596 nan 8.310 nan 0.000 0.555 3 A N 3.141 125.974 122.820 0.021 0.000 2.916 3 A HA 0.384 4.704 4.320 -0.000 0.000 0.246 3 A C 0.338 177.931 177.584 0.014 0.000 1.971 3 A CA 0.763 52.808 52.037 0.015 0.000 1.681 3 A CB -1.201 17.801 19.000 0.004 0.000 0.745 3 A HN 0.520 nan 8.150 nan 0.000 0.627 4 L N -0.127 121.108 121.223 0.020 0.000 2.370 4 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 4 L C -0.136 176.747 176.870 0.021 0.000 1.002 4 L CA -0.787 54.062 54.840 0.014 0.000 0.818 4 L CB 2.544 44.602 42.059 -0.002 0.000 1.325 4 L HN 0.263 nan 8.230 nan 0.000 0.418 5 T N -0.623 113.943 114.554 0.021 0.000 2.786 5 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 5 T C -0.636 174.082 174.700 0.029 0.000 0.992 5 T CA -0.742 61.373 62.100 0.025 0.000 0.954 5 T CB 2.113 70.995 68.868 0.024 0.000 0.934 5 T HN 0.557 nan 8.240 nan 0.000 0.440 6 Q N 2.776 122.592 119.800 0.027 0.000 2.323 6 Q HA 0.386 4.726 4.340 -0.000 0.000 0.271 6 Q C -2.714 173.299 176.000 0.021 0.000 1.048 6 Q CA -2.518 53.307 55.803 0.036 0.000 0.792 6 Q CB 2.410 31.159 28.738 0.018 0.000 1.280 6 Q HN 0.425 nan 8.270 nan 0.000 0.441 7 P HA 0.006 nan 4.420 nan 0.000 0.265 7 P C -2.217 175.063 177.300 -0.033 0.000 1.193 7 P CA -0.780 62.319 63.100 -0.001 0.000 0.765 7 P CB 0.564 32.268 31.700 0.006 0.000 0.823 8 P HA -0.161 nan 4.420 nan 0.000 0.208 8 P C 0.791 178.024 177.300 -0.111 0.000 1.189 8 P CA 1.274 64.330 63.100 -0.073 0.000 0.931 8 P CB -0.064 31.598 31.700 -0.063 0.000 0.783 9 S N -0.813 114.788 115.700 -0.164 0.000 2.616 9 S HA 0.579 5.049 4.470 -0.000 0.000 0.277 9 S C -0.628 173.887 174.600 -0.142 0.000 1.234 9 S CA -0.269 57.811 58.200 -0.200 0.000 1.028 9 S CB 0.086 63.075 63.200 -0.352 0.000 0.988 9 S HN 0.418 nan 8.310 nan 0.000 0.522 10 A N 2.396 125.141 122.820 -0.125 0.000 2.488 10 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 10 A C -0.874 176.662 177.584 -0.080 0.000 1.045 10 A CA -0.548 51.445 52.037 -0.073 0.000 0.703 10 A CB 1.568 20.555 19.000 -0.021 0.000 1.271 10 A HN 0.741 nan 8.150 nan 0.000 0.400 11 S N -0.478 115.193 115.700 -0.049 0.000 2.552 11 S HA 0.902 5.372 4.470 -0.000 0.000 0.272 11 S C -0.179 174.419 174.600 -0.003 0.000 1.150 11 S CA -0.067 58.113 58.200 -0.033 0.000 0.849 11 S CB 2.036 65.213 63.200 -0.038 0.000 1.113 11 S HN 2.088 nan 8.310 nan 0.000 0.458 12 G N 0.631 109.439 108.800 0.014 0.000 2.606 12 G HA2 0.627 4.587 3.960 -0.000 0.000 0.300 12 G HA3 0.627 4.587 3.960 -0.000 0.000 0.300 12 G C -0.684 174.240 174.900 0.040 0.000 1.360 12 G CA -0.508 44.606 45.100 0.023 0.000 0.783 12 G HN 0.669 nan 8.290 nan 0.000 0.484 13 S N -1.036 114.686 115.700 0.037 0.000 2.397 13 S HA 0.636 5.106 4.470 -0.000 0.000 0.261 13 S C 0.229 174.849 174.600 0.035 0.000 1.187 13 S CA -0.565 57.660 58.200 0.043 0.000 1.023 13 S CB 0.091 63.312 63.200 0.036 0.000 1.103 13 S HN 0.447 nan 8.310 nan 0.000 0.474 14 L N 0.647 121.889 121.223 0.032 0.000 2.416 14 L HA 0.494 4.834 4.340 -0.000 0.000 0.262 14 L C 1.782 178.660 176.870 0.015 0.000 1.093 14 L CA 0.895 55.751 54.840 0.027 0.000 0.801 14 L CB -0.367 41.709 42.059 0.030 0.000 1.191 14 L HN 1.013 nan 8.230 nan 0.000 0.459 15 G N 1.125 109.929 108.800 0.007 0.000 3.444 15 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.222 15 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.222 15 G C 0.490 175.382 174.900 -0.014 0.000 1.358 15 G CA 0.012 45.111 45.100 -0.003 0.000 0.880 15 G HN 0.588 nan 8.290 nan 0.000 0.555 16 Q N 1.531 121.326 119.800 -0.008 0.000 2.310 16 Q HA 0.383 4.723 4.340 -0.000 0.000 0.315 16 Q C -0.158 175.821 176.000 -0.035 0.000 1.081 16 Q CA 0.795 56.589 55.803 -0.015 0.000 0.981 16 Q CB 0.383 29.119 28.738 -0.002 0.000 1.184 16 Q HN 0.468 nan 8.270 nan 0.000 0.389 17 S N 1.748 117.419 115.700 -0.048 0.000 2.442 17 S HA 0.466 4.936 4.470 -0.000 0.000 0.297 17 S C -0.478 174.080 174.600 -0.070 0.000 1.131 17 S CA -0.848 57.304 58.200 -0.079 0.000 1.092 17 S CB 1.306 64.453 63.200 -0.089 0.000 0.998 17 S HN 0.349 nan 8.310 nan 0.000 0.478 18 V N 3.003 122.866 119.914 -0.084 0.000 2.495 18 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 18 V C 0.084 176.129 176.094 -0.081 0.000 1.031 18 V CA -0.707 61.560 62.300 -0.056 0.000 0.871 18 V CB 1.775 33.587 31.823 -0.018 0.000 0.988 18 V HN 0.872 nan 8.190 nan 0.000 0.432 19 T N 5.813 120.329 114.554 -0.063 0.000 2.795 19 T HA 0.737 5.087 4.350 -0.000 0.000 0.282 19 T C -0.481 174.205 174.700 -0.023 0.000 0.980 19 T CA -0.144 61.907 62.100 -0.082 0.000 1.012 19 T CB 1.136 69.961 68.868 -0.072 0.000 0.936 19 T HN 0.348 nan 8.240 nan 0.000 0.457 20 I N 2.963 123.512 120.570 -0.035 0.000 2.433 20 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 20 I C 0.596 176.861 176.117 0.247 0.000 1.001 20 I CA -0.292 61.093 61.300 0.141 0.000 1.119 20 I CB 1.942 40.130 38.000 0.315 0.000 1.289 20 I HN 0.740 nan 8.210 nan 0.000 0.438 21 S N 3.551 119.434 115.700 0.304 0.000 2.776 21 S HA 0.850 5.320 4.470 -0.000 0.000 0.306 21 S C -0.494 174.304 174.600 0.330 0.000 1.114 21 S CA -0.767 57.624 58.200 0.318 0.000 0.973 21 S CB 2.001 65.297 63.200 0.160 0.000 1.250 21 S HN 0.984 nan 8.310 nan 0.000 0.549 22 c N 1.289 120.018 118.600 0.215 0.000 3.101 22 c HA 0.562 5.132 4.570 -0.000 0.000 0.401 22 c C -0.846 173.292 174.090 0.079 0.000 1.075 22 c CA -0.226 56.164 56.329 0.101 0.000 1.281 22 c CB -0.194 42.319 42.510 0.005 0.000 1.667 22 c HN 0.938 nan 8.230 nan 0.000 0.517 23 T N 3.880 118.468 114.554 0.056 0.000 2.867 23 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 23 T C 0.645 175.363 174.700 0.030 0.000 1.000 23 T CA 0.088 62.215 62.100 0.045 0.000 1.042 23 T CB 1.684 70.576 68.868 0.040 0.000 0.973 23 T HN 1.293 nan 8.240 nan 0.000 0.465 24 G N 1.258 110.074 108.800 0.027 0.000 2.365 24 G HA2 0.376 4.336 3.960 -0.000 0.000 0.293 24 G HA3 0.376 4.336 3.960 -0.000 0.000 0.293 24 G C 0.349 175.257 174.900 0.014 0.000 1.128 24 G CA -0.575 44.536 45.100 0.018 0.000 0.971 24 G HN 0.686 nan 8.290 nan 0.000 0.422 25 T N 2.005 116.566 114.554 0.011 0.000 4.320 25 T HA 0.453 4.803 4.350 -0.000 0.000 0.221 25 T C 0.374 175.076 174.700 0.004 0.000 0.896 25 T CA 0.360 62.466 62.100 0.010 0.000 0.928 25 T CB -0.657 68.218 68.868 0.012 0.000 1.369 25 T HN 0.561 nan 8.240 nan 0.000 0.836 26 S N 0.133 115.835 115.700 0.003 0.000 2.643 26 S HA 0.028 4.498 4.470 -0.000 0.000 0.278 26 S C -0.646 173.952 174.600 -0.003 0.000 0.842 26 S CA -1.227 56.972 58.200 -0.002 0.000 1.149 26 S CB 0.042 63.237 63.200 -0.008 0.000 1.437 26 S HN 0.566 nan 8.310 nan 0.000 0.448 27 S N 1.534 117.230 115.700 -0.006 0.000 2.515 27 S HA 0.336 4.806 4.470 -0.000 0.000 0.285 27 S C 0.215 174.810 174.600 -0.009 0.000 1.265 27 S CA -0.087 58.110 58.200 -0.005 0.000 1.079 27 S CB 0.683 63.879 63.200 -0.007 0.000 0.877 27 S HN 0.711 nan 8.310 nan 0.000 0.493 28 D N 1.326 121.727 120.400 0.000 0.000 3.000 28 D HA 0.028 4.668 4.640 -0.000 0.000 0.190 28 D C 0.406 176.719 176.300 0.021 0.000 1.503 28 D CA -0.157 53.846 54.000 0.005 0.000 1.496 28 D CB 0.204 41.009 40.800 0.009 0.000 1.163 28 D HN 0.445 nan 8.370 nan 0.000 0.231 29 V N 0.723 120.653 119.914 0.026 0.000 3.005 29 V HA 0.186 4.306 4.120 -0.000 0.000 0.287 29 V C 1.467 177.567 176.094 0.011 0.000 1.344 29 V CA 2.262 64.574 62.300 0.020 0.000 1.410 29 V CB 0.488 32.322 31.823 0.018 0.000 0.913 29 V HN 0.818 nan 8.190 nan 0.000 0.525 30 G N 3.872 112.672 108.800 0.001 0.000 3.400 30 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.209 30 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.209 30 G C 0.894 175.796 174.900 0.004 0.000 1.411 30 G CA 0.295 45.394 45.100 -0.002 0.000 0.917 30 G HN 1.859 nan 8.290 nan 0.000 0.570 31 G N -0.116 108.698 108.800 0.023 0.000 2.393 31 G HA2 0.357 4.317 3.960 -0.000 0.000 0.268 31 G HA3 0.357 4.317 3.960 -0.000 0.000 0.268 31 G C 0.226 175.178 174.900 0.085 0.000 1.472 31 G CA 0.242 45.387 45.100 0.076 0.000 1.059 31 G HN 0.591 nan 8.290 nan 0.000 0.555 32 Y N -0.109 120.134 120.300 -0.097 0.000 2.712 32 Y HA 0.065 4.615 4.550 -0.000 0.000 0.333 32 Y C 1.343 177.208 175.900 -0.059 0.000 1.225 32 Y CA 0.803 58.832 58.100 -0.117 0.000 1.499 32 Y CB 0.839 39.210 38.460 -0.148 0.000 1.288 32 Y HN 0.519 nan 8.280 nan 0.000 0.575 33 N N 1.961 120.450 118.700 -0.351 0.000 2.197 33 N HA 0.036 4.776 4.740 -0.000 0.000 0.228 33 N C -1.573 173.929 175.510 -0.014 0.000 1.212 33 N CA -0.188 52.780 53.050 -0.137 0.000 0.883 33 N CB 0.171 38.578 38.487 -0.135 0.000 1.107 33 N HN 0.430 nan 8.380 nan 0.000 0.519 34 Y N 0.047 120.304 120.300 -0.072 0.000 2.919 34 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 34 Y C -0.313 175.691 175.900 0.173 0.000 1.045 34 Y CA -2.245 55.890 58.100 0.059 0.000 1.218 34 Y CB -0.852 37.631 38.460 0.039 0.000 1.137 34 Y HN -0.151 nan 8.280 nan 0.000 0.577 35 V N 0.370 120.457 119.914 0.289 0.000 2.997 35 V HA 0.961 5.081 4.120 -0.000 0.000 0.311 35 V C -0.118 176.081 176.094 0.175 0.000 1.066 35 V CA -0.363 62.056 62.300 0.198 0.000 1.039 35 V CB 1.459 33.360 31.823 0.130 0.000 1.081 35 V HN 0.838 nan 8.190 nan 0.000 0.467 36 S N 0.996 116.738 115.700 0.070 0.000 2.536 36 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 36 S C -1.579 173.009 174.600 -0.020 0.000 1.134 36 S CA -0.602 57.645 58.200 0.079 0.000 0.897 36 S CB 1.045 64.262 63.200 0.028 0.000 1.094 36 S HN 0.841 nan 8.310 nan 0.000 0.473 37 W N 1.976 123.320 121.300 0.074 0.000 2.335 37 W HA 0.586 5.246 4.660 -0.000 0.000 0.307 37 W C -1.196 175.420 176.519 0.162 0.000 1.117 37 W CA -0.302 57.136 57.345 0.155 0.000 1.228 37 W CB 0.822 30.312 29.460 0.050 0.000 1.240 37 W HN 0.612 nan 8.180 nan 0.000 0.468 38 Y N 2.027 122.491 120.300 0.275 0.000 2.328 38 Y HA 0.241 4.791 4.550 -0.000 0.000 0.333 38 Y C 0.260 176.391 175.900 0.384 0.000 0.958 38 Y CA -1.903 56.367 58.100 0.283 0.000 1.167 38 Y CB 1.074 39.694 38.460 0.267 0.000 1.151 38 Y HN 0.360 nan 8.280 nan 0.000 0.470 39 Q N 3.816 123.875 119.800 0.432 0.000 2.279 39 Q HA 0.263 4.603 4.340 -0.000 0.000 0.256 39 Q C -0.959 175.230 176.000 0.316 0.000 0.937 39 Q CA -0.499 55.563 55.803 0.431 0.000 0.933 39 Q CB 1.036 29.923 28.738 0.248 0.000 1.189 39 Q HN 0.787 nan 8.270 nan 0.000 0.417 40 Q N 4.126 124.097 119.800 0.285 0.000 2.325 40 Q HA 0.249 4.589 4.340 -0.000 0.000 0.270 40 Q C -1.231 174.812 176.000 0.072 0.000 1.020 40 Q CA -0.705 55.221 55.803 0.204 0.000 0.785 40 Q CB 1.092 30.004 28.738 0.290 0.000 1.259 40 Q HN 0.743 nan 8.270 nan 0.000 0.452 41 H N 1.281 120.435 119.070 0.140 0.000 2.505 41 H HA 0.268 4.824 4.556 -0.000 0.000 0.355 41 H C -0.223 175.147 175.328 0.070 0.000 1.179 41 H CA -0.083 56.019 56.048 0.090 0.000 1.343 41 H CB 1.494 31.304 29.762 0.081 0.000 1.501 41 H HN 0.782 nan 8.280 nan 0.000 0.569 42 A N 1.291 124.228 122.820 0.195 0.000 2.517 42 A HA 0.284 4.604 4.320 -0.000 0.000 0.284 42 A C 1.280 178.919 177.584 0.091 0.000 1.195 42 A CA 0.710 52.813 52.037 0.110 0.000 0.873 42 A CB -1.400 17.650 19.000 0.082 0.000 1.055 42 A HN 0.989 nan 8.150 nan 0.000 0.538 43 G N 1.765 110.614 108.800 0.081 0.000 2.291 43 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.271 43 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.271 43 G C -0.188 174.751 174.900 0.065 0.000 1.099 43 G CA 0.684 45.819 45.100 0.059 0.000 0.919 43 G HN 1.777 nan 8.290 nan 0.000 0.496 44 K N -2.573 117.880 120.400 0.089 0.000 2.670 44 K HA 0.818 5.138 4.320 -0.000 0.000 0.289 44 K C 0.248 176.911 176.600 0.106 0.000 1.045 44 K CA -0.405 55.935 56.287 0.087 0.000 0.834 44 K CB -0.051 32.501 32.500 0.087 0.000 1.531 44 K HN 1.541 nan 8.250 nan 0.000 0.376 45 A N 1.192 124.071 122.820 0.098 0.000 2.540 45 A HA 0.194 4.514 4.320 -0.000 0.000 0.268 45 A C -2.063 175.604 177.584 0.139 0.000 1.061 45 A CA -0.188 51.909 52.037 0.100 0.000 0.821 45 A CB -1.207 17.843 19.000 0.084 0.000 0.970 45 A HN 0.377 nan 8.150 nan 0.000 0.524 46 P HA 0.128 nan 4.420 nan 0.000 0.260 46 P C -0.481 176.931 177.300 0.187 0.000 1.207 46 P CA 0.470 63.690 63.100 0.200 0.000 0.780 46 P CB 0.269 32.084 31.700 0.191 0.000 0.789 47 K N 2.799 123.303 120.400 0.173 0.000 2.394 47 K HA 0.375 4.695 4.320 -0.000 0.000 0.260 47 K C -0.857 175.771 176.600 0.047 0.000 0.967 47 K CA -0.929 55.410 56.287 0.087 0.000 0.855 47 K CB 0.975 33.511 32.500 0.059 0.000 1.101 47 K HN -0.027 nan 8.250 nan 0.000 0.433 48 V N 6.095 125.963 119.914 -0.076 0.000 2.475 48 V HA -0.074 4.046 4.120 -0.000 0.000 0.292 48 V C 1.243 177.295 176.094 -0.069 0.000 1.003 48 V CA 0.381 62.556 62.300 -0.207 0.000 1.120 48 V CB -0.803 30.830 31.823 -0.318 0.000 0.937 48 V HN 0.868 nan 8.190 nan 0.000 0.476 49 I N 3.000 123.555 120.570 -0.025 0.000 3.941 49 I HA 0.405 4.575 4.170 -0.000 0.000 0.321 49 I C 0.455 176.555 176.117 -0.030 0.000 1.284 49 I CA 0.670 61.922 61.300 -0.080 0.000 1.226 49 I CB 0.334 38.215 38.000 -0.199 0.000 1.045 49 I HN 0.271 nan 8.210 nan 0.000 0.420 50 I N 1.579 122.187 120.570 0.063 0.000 2.656 50 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 50 I C -1.410 174.780 176.117 0.121 0.000 1.144 50 I CA -0.685 60.655 61.300 0.068 0.000 1.038 50 I CB 2.363 40.418 38.000 0.091 0.000 1.244 50 I HN 0.089 nan 8.210 nan 0.000 0.420 51 Y N 2.718 123.020 120.300 0.003 0.000 2.429 51 Y HA 0.546 5.096 4.550 0.000 0.000 0.342 51 Y C 0.102 176.010 175.900 0.013 0.000 1.004 51 Y CA -1.295 56.791 58.100 -0.024 0.000 1.075 51 Y CB 1.042 39.454 38.460 -0.081 0.000 1.214 51 Y HN 0.705 nan 8.280 nan 0.000 0.455 52 E N 3.349 123.668 120.200 0.199 0.000 2.272 52 E HA -0.226 4.124 4.350 -0.000 0.000 0.160 52 E C 0.328 176.972 176.600 0.075 0.000 1.627 52 E CA 0.881 57.374 56.400 0.155 0.000 0.641 52 E CB -0.956 28.835 29.700 0.152 0.000 1.060 52 E HN 0.887 nan 8.360 nan 0.000 0.324 53 V N -0.854 119.141 119.914 0.135 0.000 0.417 53 V HA -0.499 3.621 4.120 -0.000 0.000 0.090 53 V C 1.424 177.549 176.094 0.051 0.000 2.688 53 V CA 2.736 65.112 62.300 0.126 0.000 3.781 53 V CB -1.156 30.722 31.823 0.091 0.000 1.055 53 V HN 0.852 nan 8.190 nan 0.000 1.103 54 N N -1.740 116.932 118.700 -0.047 0.000 1.921 54 N HA 0.044 4.784 4.740 -0.000 0.000 0.237 54 N C 0.107 175.498 175.510 -0.198 0.000 1.352 54 N CA 0.297 53.286 53.050 -0.102 0.000 0.805 54 N CB 0.185 38.624 38.487 -0.081 0.000 1.159 54 N HN 0.580 nan 8.380 nan 0.000 0.473 55 K N 1.414 121.597 120.400 -0.362 0.000 2.412 55 K HA 0.177 4.497 4.320 -0.000 0.000 0.284 55 K C -0.244 175.995 176.600 -0.602 0.000 1.046 55 K CA 0.025 55.940 56.287 -0.621 0.000 0.999 55 K CB 0.935 32.744 32.500 -1.152 0.000 0.941 55 K HN 0.095 nan 8.250 nan 0.000 0.474 56 R N 4.369 124.683 120.500 -0.310 0.000 2.220 56 R HA 0.138 4.478 4.340 -0.000 0.000 0.340 56 R C -2.191 174.097 176.300 -0.020 0.000 1.076 56 R CA -1.805 54.215 56.100 -0.135 0.000 0.920 56 R CB 0.211 30.468 30.300 -0.072 0.000 1.062 56 R HN 0.424 nan 8.270 nan 0.000 0.469 57 P HA -0.101 nan 4.420 nan 0.000 0.269 57 P C -0.423 176.917 177.300 0.067 0.000 1.205 57 P CA 0.295 63.512 63.100 0.195 0.000 0.780 57 P CB 0.512 32.304 31.700 0.155 0.000 0.858 58 S N 0.623 116.356 115.700 0.054 0.000 2.558 58 S HA 0.298 4.768 4.470 -0.000 0.000 0.288 58 S C 1.527 176.124 174.600 -0.004 0.000 1.318 58 S CA 1.030 59.240 58.200 0.017 0.000 1.056 58 S CB -0.266 62.939 63.200 0.009 0.000 0.853 58 S HN 0.911 nan 8.310 nan 0.000 0.505 59 G N 1.606 110.399 108.800 -0.012 0.000 2.812 59 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 59 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 59 G C 0.209 175.079 174.900 -0.049 0.000 1.275 59 G CA -0.134 44.951 45.100 -0.026 0.000 0.769 59 G HN 0.895 nan 8.290 nan 0.000 0.527 60 V N 4.020 123.892 119.914 -0.070 0.000 2.843 60 V HA 0.327 4.447 4.120 -0.000 0.000 0.305 60 V C -0.613 175.435 176.094 -0.077 0.000 1.120 60 V CA 0.194 62.413 62.300 -0.135 0.000 1.254 60 V CB 0.313 32.056 31.823 -0.133 0.000 0.901 60 V HN 0.491 nan 8.190 nan 0.000 0.503 61 P HA 0.267 nan 4.420 nan 0.000 0.289 61 P C 0.005 177.372 177.300 0.112 0.000 1.299 61 P CA -0.406 62.727 63.100 0.055 0.000 0.766 61 P CB 0.439 32.223 31.700 0.140 0.000 1.226 62 D N -1.680 118.789 120.400 0.116 0.000 2.367 62 D HA -0.040 4.600 4.640 -0.000 0.000 0.207 62 D C 0.638 176.986 176.300 0.079 0.000 1.034 62 D CA 0.280 54.328 54.000 0.079 0.000 0.861 62 D CB -0.532 40.286 40.800 0.030 0.000 0.943 62 D HN 0.268 nan 8.370 nan 0.000 0.515 63 R N 0.040 120.608 120.500 0.113 0.000 3.192 63 R HA 0.334 4.674 4.340 -0.000 0.000 0.264 63 R C -0.889 175.228 176.300 -0.306 0.000 1.464 63 R CA -0.213 55.852 56.100 -0.058 0.000 1.309 63 R CB -0.967 29.283 30.300 -0.083 0.000 1.283 63 R HN -0.004 nan 8.270 nan 0.000 0.584 64 F N 0.138 120.023 119.950 -0.109 0.000 2.562 64 F HA 0.410 4.937 4.527 0.000 0.000 0.319 64 F C -0.433 175.261 175.800 -0.176 0.000 1.154 64 F CA -0.696 57.205 58.000 -0.165 0.000 0.931 64 F CB 2.353 41.260 39.000 -0.155 0.000 1.198 64 F HN -0.040 nan 8.300 nan 0.000 0.444 65 S N 1.401 117.021 115.700 -0.133 0.000 2.614 65 S HA 0.762 5.232 4.470 -0.000 0.000 0.288 65 S C -0.220 174.242 174.600 -0.229 0.000 1.137 65 S CA -1.009 57.103 58.200 -0.147 0.000 0.992 65 S CB 1.791 64.906 63.200 -0.141 0.000 1.026 65 S HN 0.861 nan 8.310 nan 0.000 0.486 66 G N 0.708 109.397 108.800 -0.184 0.000 2.410 66 G HA2 0.718 4.678 3.960 -0.000 0.000 0.330 66 G HA3 0.718 4.678 3.960 -0.000 0.000 0.330 66 G C -0.650 174.191 174.900 -0.098 0.000 1.142 66 G CA -0.543 44.444 45.100 -0.188 0.000 0.902 66 G HN 0.708 nan 8.290 nan 0.000 0.491 67 S N -0.441 115.229 115.700 -0.051 0.000 2.636 67 S HA 0.578 5.048 4.470 -0.000 0.000 0.266 67 S C -0.775 173.851 174.600 0.044 0.000 1.147 67 S CA -0.760 57.432 58.200 -0.012 0.000 0.815 67 S CB 1.526 64.702 63.200 -0.041 0.000 1.119 67 S HN 0.588 nan 8.310 nan 0.000 0.470 68 K N 0.108 120.532 120.400 0.040 0.000 2.270 68 K HA 0.746 5.066 4.320 -0.000 0.000 0.248 68 K C -0.007 176.616 176.600 0.039 0.000 1.076 68 K CA -0.794 55.529 56.287 0.059 0.000 0.957 68 K CB 1.410 33.944 32.500 0.056 0.000 1.400 68 K HN 0.463 nan 8.250 nan 0.000 0.573 69 S N -2.084 113.640 115.700 0.040 0.000 4.193 69 S HA 0.238 4.708 4.470 -0.000 0.000 0.211 69 S C 0.650 175.264 174.600 0.024 0.000 1.162 69 S CA 0.362 58.578 58.200 0.027 0.000 1.039 69 S CB 1.140 64.357 63.200 0.028 0.000 1.371 69 S HN 0.817 nan 8.310 nan 0.000 0.550 70 G N 0.538 109.356 108.800 0.029 0.000 4.130 70 G HA2 0.141 4.101 3.960 -0.000 0.000 0.162 70 G HA3 0.141 4.101 3.960 -0.000 0.000 0.162 70 G C 0.313 175.230 174.900 0.027 0.000 1.099 70 G CA 0.359 45.473 45.100 0.023 0.000 0.889 70 G HN 0.350 nan 8.290 nan 0.000 0.547 71 N N -0.041 118.679 118.700 0.034 0.000 2.075 71 N HA 0.075 4.815 4.740 -0.000 0.000 0.226 71 N C -0.632 174.908 175.510 0.050 0.000 1.343 71 N CA 0.344 53.415 53.050 0.036 0.000 0.881 71 N CB 1.162 39.665 38.487 0.027 0.000 1.100 71 N HN 0.141 nan 8.380 nan 0.000 0.495 72 T N 1.122 115.711 114.554 0.058 0.000 2.743 72 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 72 T C -0.093 174.675 174.700 0.112 0.000 0.972 72 T CA -0.435 61.715 62.100 0.083 0.000 0.967 72 T CB 1.813 70.725 68.868 0.074 0.000 0.926 72 T HN 0.196 nan 8.240 nan 0.000 0.459 73 A N 3.177 126.095 122.820 0.163 0.000 2.310 73 A HA 0.786 5.106 4.320 -0.000 0.000 0.299 73 A C 0.114 177.926 177.584 0.380 0.000 1.147 73 A CA -0.596 51.593 52.037 0.254 0.000 0.818 73 A CB 0.664 19.834 19.000 0.284 0.000 1.096 73 A HN 0.717 nan 8.150 nan 0.000 0.495 74 S N 1.043 116.924 115.700 0.302 0.000 2.536 74 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 74 S C -1.193 173.227 174.600 -0.300 0.000 1.134 74 S CA -0.558 57.708 58.200 0.111 0.000 0.897 74 S CB 1.589 64.804 63.200 0.026 0.000 1.094 74 S HN 0.850 nan 8.310 nan 0.000 0.473 75 L N 1.973 122.726 121.223 -0.783 0.000 2.341 75 L HA 0.836 5.175 4.340 -0.000 0.000 0.267 75 L C -1.384 175.151 176.870 -0.558 0.000 1.009 75 L CA -0.151 54.080 54.840 -1.014 0.000 0.819 75 L CB 1.850 42.623 42.059 -2.143 0.000 1.323 75 L HN 0.717 nan 8.230 nan 0.000 0.425 76 T N 3.587 117.875 114.554 -0.443 0.000 3.050 76 T HA 0.337 4.687 4.350 -0.000 0.000 0.310 76 T C -0.442 174.013 174.700 -0.407 0.000 0.978 76 T CA -0.299 61.605 62.100 -0.326 0.000 1.013 76 T CB 1.361 70.093 68.868 -0.225 0.000 1.000 76 T HN 0.382 nan 8.240 nan 0.000 0.447 77 V N 3.264 122.918 119.914 -0.433 0.000 2.267 77 V HA 0.159 4.279 4.120 -0.000 0.000 0.254 77 V C 1.028 176.901 176.094 -0.368 0.000 1.144 77 V CA -0.362 61.564 62.300 -0.623 0.000 0.992 77 V CB 0.082 31.578 31.823 -0.546 0.000 1.199 77 V HN 0.963 nan 8.190 nan 0.000 0.493 78 S N 2.984 118.482 115.700 -0.336 0.000 2.942 78 S HA 0.367 4.837 4.470 -0.000 0.000 0.244 78 S C 0.995 175.509 174.600 -0.142 0.000 1.011 78 S CA 0.445 58.529 58.200 -0.194 0.000 1.102 78 S CB 0.016 63.122 63.200 -0.157 0.000 0.812 78 S HN 1.040 nan 8.310 nan 0.000 0.486 79 G N 1.218 109.930 108.800 -0.145 0.000 3.163 79 G HA2 0.197 4.157 3.960 -0.000 0.000 0.266 79 G HA3 0.197 4.157 3.960 -0.000 0.000 0.266 79 G C -0.805 174.059 174.900 -0.060 0.000 3.692 79 G CA -0.772 44.282 45.100 -0.077 0.000 0.490 79 G HN 0.207 nan 8.290 nan 0.000 0.318 80 L N 1.580 122.778 121.223 -0.042 0.000 2.453 80 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 80 L C -0.082 176.805 176.870 0.028 0.000 1.182 80 L CA 0.602 55.437 54.840 -0.009 0.000 0.858 80 L CB 1.328 43.387 42.059 0.000 0.000 1.120 80 L HN 0.448 nan 8.230 nan 0.000 0.474 81 Q N 1.298 121.136 119.800 0.062 0.000 2.315 81 Q HA 0.301 4.641 4.340 -0.000 0.000 0.273 81 Q C 0.453 176.514 176.000 0.102 0.000 1.053 81 Q CA -0.259 55.592 55.803 0.080 0.000 0.817 81 Q CB 2.225 31.021 28.738 0.097 0.000 1.326 81 Q HN 0.767 nan 8.270 nan 0.000 0.423 82 A N 2.400 125.271 122.820 0.085 0.000 1.927 82 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 82 A C 1.126 178.778 177.584 0.113 0.000 1.185 82 A CA 1.950 54.038 52.037 0.086 0.000 0.639 82 A CB -0.054 18.984 19.000 0.064 0.000 0.820 82 A HN 0.641 nan 8.150 nan 0.000 0.451 83 E N 0.178 120.453 120.200 0.124 0.000 2.321 83 E HA 0.095 4.445 4.350 -0.000 0.000 0.189 83 E C 0.188 176.984 176.600 0.326 0.000 1.125 83 E CA 0.106 56.602 56.400 0.160 0.000 1.005 83 E CB -0.046 29.691 29.700 0.061 0.000 1.140 83 E HN 0.495 nan 8.360 nan 0.000 0.457 84 D N 0.031 120.603 120.400 0.287 0.000 2.327 84 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 84 D C 0.033 176.486 176.300 0.254 0.000 0.989 84 D CA 0.192 54.396 54.000 0.340 0.000 0.873 84 D CB 0.178 41.138 40.800 0.268 0.000 0.955 84 D HN 0.224 nan 8.370 nan 0.000 0.515 85 E N 0.857 121.171 120.200 0.189 0.000 2.606 85 E HA 0.263 4.613 4.350 -0.000 0.000 0.248 85 E C -0.183 176.462 176.600 0.074 0.000 1.005 85 E CA 0.192 56.644 56.400 0.087 0.000 0.946 85 E CB 0.561 30.316 29.700 0.092 0.000 0.928 85 E HN 0.137 nan 8.360 nan 0.000 0.494 86 A N 4.123 126.842 122.820 -0.167 0.000 2.428 86 A HA 0.232 4.552 4.320 -0.000 0.000 0.304 86 A C -1.457 175.879 177.584 -0.415 0.000 1.085 86 A CA -0.794 51.083 52.037 -0.267 0.000 0.605 86 A CB 1.184 19.895 19.000 -0.482 0.000 1.393 86 A HN 0.513 nan 8.150 nan 0.000 0.541 87 D N 1.308 121.533 120.400 -0.291 0.000 2.514 87 D HA 0.446 5.086 4.640 -0.000 0.000 0.267 87 D C -1.109 175.109 176.300 -0.137 0.000 1.165 87 D CA 0.254 54.099 54.000 -0.259 0.000 0.958 87 D CB 0.193 40.938 40.800 -0.092 0.000 0.992 87 D HN 0.324 nan 8.370 nan 0.000 0.506 88 Y N 0.713 120.996 120.300 -0.027 0.000 2.379 88 Y HA 0.231 4.781 4.550 -0.000 0.000 0.337 88 Y C 0.270 176.136 175.900 -0.056 0.000 1.238 88 Y CA -0.243 57.947 58.100 0.150 0.000 1.405 88 Y CB 0.228 38.898 38.460 0.350 0.000 1.310 88 Y HN 0.187 nan 8.280 nan 0.000 0.569 89 Y N -0.406 120.085 120.300 0.319 0.000 2.581 89 Y HA 0.573 5.123 4.550 -0.000 0.000 0.345 89 Y C -0.179 175.603 175.900 -0.197 0.000 1.036 89 Y CA -1.601 56.545 58.100 0.077 0.000 1.042 89 Y CB 1.576 40.092 38.460 0.094 0.000 1.289 89 Y HN 0.810 nan 8.280 nan 0.000 0.471 90 c N -0.541 117.893 118.600 -0.276 0.000 2.486 90 c HA 0.956 5.526 4.570 -0.000 0.000 0.348 90 c C -0.015 173.820 174.090 -0.425 0.000 1.203 90 c CA -0.795 55.115 56.329 -0.699 0.000 1.911 90 c CB 1.247 43.214 42.510 -0.905 0.000 2.340 90 c HN 0.821 nan 8.230 nan 0.000 0.511 91 S N 0.320 115.771 115.700 -0.414 0.000 2.638 91 S HA 0.906 5.376 4.470 -0.000 0.000 0.274 91 S C -0.816 173.671 174.600 -0.188 0.000 1.157 91 S CA -0.178 57.722 58.200 -0.500 0.000 0.826 91 S CB 1.965 64.879 63.200 -0.475 0.000 1.139 91 S HN 1.142 nan 8.310 nan 0.000 0.474 92 S N 0.276 115.903 115.700 -0.121 0.000 2.643 92 S HA 0.687 5.157 4.470 -0.000 0.000 0.270 92 S C -2.376 172.353 174.600 0.216 0.000 1.166 92 S CA -0.465 57.783 58.200 0.080 0.000 0.815 92 S CB 1.451 64.664 63.200 0.022 0.000 1.139 92 S HN 0.676 nan 8.310 nan 0.000 0.472 93 Y N 1.231 121.524 120.300 -0.012 0.000 2.361 93 Y HA 0.561 5.111 4.550 -0.000 0.000 0.328 93 Y C -0.200 175.356 175.900 -0.575 0.000 1.044 93 Y CA -0.369 57.567 58.100 -0.273 0.000 1.085 93 Y CB 1.367 39.703 38.460 -0.206 0.000 1.194 93 Y HN 0.833 nan 8.280 nan 0.000 0.438 94 E N 2.499 122.035 120.200 -1.106 0.000 3.371 94 E HA 0.556 4.905 4.350 -0.000 0.000 0.263 94 E C -0.302 175.491 176.600 -1.345 0.000 0.652 94 E CA -1.020 54.803 56.400 -0.962 0.000 1.779 94 E CB 0.914 30.295 29.700 -0.532 0.000 1.956 94 E HN 0.788 nan 8.360 nan 0.000 0.401 95 G N 0.295 108.607 108.800 -0.814 0.000 2.444 95 G HA2 0.294 4.254 3.960 -0.000 0.000 0.303 95 G HA3 0.294 4.254 3.960 -0.000 0.000 0.303 95 G C 0.216 174.801 174.900 -0.524 0.000 1.032 95 G CA 0.564 45.305 45.100 -0.599 0.000 1.137 95 G HN 0.477 nan 8.290 nan 0.000 0.430 96 S N 2.187 117.634 115.700 -0.420 0.000 4.158 96 S HA -0.332 4.138 4.470 -0.000 0.000 0.535 96 S C 0.837 175.344 174.600 -0.155 0.000 1.843 96 S CA 2.236 60.398 58.200 -0.064 0.000 4.225 96 S CB -1.219 61.966 63.200 -0.024 0.000 0.460 96 S HN 0.993 nan 8.310 nan 0.000 0.454 97 D N 2.290 122.581 120.400 -0.181 0.000 2.518 97 D HA 0.616 5.256 4.640 -0.000 0.000 0.230 97 D C -0.341 175.765 176.300 -0.322 0.000 1.138 97 D CA -0.319 53.626 54.000 -0.093 0.000 0.964 97 D CB 0.105 40.988 40.800 0.139 0.000 1.011 97 D HN 0.258 nan 8.370 nan 0.000 0.517 98 N N 2.065 120.241 118.700 -0.873 0.000 2.679 98 N HA 0.081 4.821 4.740 -0.000 0.000 0.240 98 N C -1.730 173.488 175.510 -0.488 0.000 1.537 98 N CA -0.451 52.278 53.050 -0.535 0.000 0.793 98 N CB 0.143 38.327 38.487 -0.505 0.000 1.391 98 N HN 0.149 nan 8.380 nan 0.000 0.524 99 F N 0.284 120.261 119.950 0.045 0.000 2.371 99 F HA 0.444 4.971 4.527 -0.000 0.000 0.363 99 F C 0.769 176.648 175.800 0.133 0.000 1.122 99 F CA -1.079 57.003 58.000 0.136 0.000 1.129 99 F CB 0.760 39.922 39.000 0.269 0.000 1.173 99 F HN -0.231 nan 8.300 nan 0.000 0.489 100 V N 4.800 124.812 119.914 0.163 0.000 2.383 100 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 100 V C -0.344 175.751 176.094 0.002 0.000 1.036 100 V CA -0.610 61.754 62.300 0.106 0.000 0.889 100 V CB 0.615 32.452 31.823 0.024 0.000 0.985 100 V HN 0.461 nan 8.190 nan 0.000 0.459 101 F N 2.706 122.655 119.950 -0.001 0.000 2.420 101 F HA 0.662 5.189 4.527 -0.000 0.000 0.342 101 F C 1.134 176.928 175.800 -0.011 0.000 1.113 101 F CA -0.309 57.662 58.000 -0.048 0.000 1.059 101 F CB 1.461 40.380 39.000 -0.136 0.000 1.128 101 F HN 0.593 nan 8.300 nan 0.000 0.475 102 G N 0.469 109.343 108.800 0.123 0.000 2.664 102 G HA2 0.263 4.223 3.960 -0.000 0.000 0.242 102 G HA3 0.263 4.223 3.960 -0.000 0.000 0.242 102 G C 0.854 175.871 174.900 0.195 0.000 1.225 102 G CA -0.002 45.155 45.100 0.095 0.000 0.849 102 G HN 0.761 nan 8.290 nan 0.000 0.581 103 T N -2.196 112.425 114.554 0.111 0.000 3.148 103 T HA 0.434 4.784 4.350 -0.000 0.000 0.253 103 T C 1.246 175.982 174.700 0.060 0.000 1.134 103 T CA 0.865 63.027 62.100 0.104 0.000 1.051 103 T CB -0.450 68.449 68.868 0.051 0.000 0.959 103 T HN 2.268 nan 8.240 nan 0.000 0.525 104 G N -0.263 108.517 108.800 -0.033 0.000 2.603 104 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 104 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 104 G C -0.713 174.025 174.900 -0.271 0.000 1.286 104 G CA -0.612 44.230 45.100 -0.430 0.000 0.871 104 G HN 0.700 nan 8.290 nan 0.000 0.568 105 T N 0.428 114.765 114.554 -0.360 0.000 2.885 105 T HA 0.615 4.965 4.350 -0.000 0.000 0.322 105 T C -0.845 173.689 174.700 -0.277 0.000 1.387 105 T CA -0.907 61.072 62.100 -0.203 0.000 1.041 105 T CB 2.057 70.900 68.868 -0.042 0.000 1.287 105 T HN 0.663 nan 8.240 nan 0.000 0.491 106 K N 1.414 121.675 120.400 -0.231 0.000 2.292 106 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 106 K C -1.189 175.255 176.600 -0.261 0.000 0.940 106 K CA -0.781 55.352 56.287 -0.258 0.000 0.811 106 K CB 2.380 34.755 32.500 -0.207 0.000 1.120 106 K HN 0.265 nan 8.250 nan 0.000 0.428 107 V N 3.306 123.016 119.914 -0.340 0.000 2.347 107 V HA 0.236 4.356 4.120 -0.000 0.000 0.280 107 V C -0.414 175.589 176.094 -0.151 0.000 1.021 107 V CA -0.403 61.753 62.300 -0.240 0.000 0.847 107 V CB 1.574 33.218 31.823 -0.298 0.000 0.990 107 V HN 0.789 nan 8.190 nan 0.000 0.444 108 T N 4.122 118.611 114.554 -0.109 0.000 2.797 108 T HA 0.514 4.864 4.350 -0.000 0.000 0.279 108 T C -0.326 174.367 174.700 -0.012 0.000 0.991 108 T CA -0.535 61.517 62.100 -0.081 0.000 0.979 108 T CB 1.886 70.656 68.868 -0.163 0.000 0.943 108 T HN 0.246 nan 8.240 nan 0.000 0.444 109 V N 4.330 124.261 119.914 0.029 0.000 2.385 109 V HA 0.199 4.319 4.120 -0.000 0.000 0.269 109 V C -0.260 175.905 176.094 0.119 0.000 1.043 109 V CA -0.805 61.535 62.300 0.066 0.000 0.906 109 V CB 0.747 32.611 31.823 0.068 0.000 0.995 109 V HN 0.647 nan 8.190 nan 0.000 0.467 110 L N 5.715 127.024 121.223 0.143 0.000 2.433 110 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 110 L C 1.068 178.046 176.870 0.181 0.000 1.128 110 L CA 0.579 55.570 54.840 0.252 0.000 0.875 110 L CB 0.594 42.785 42.059 0.219 0.000 1.171 110 L HN 0.705 nan 8.230 nan 0.000 0.463 111 G N 3.996 112.921 108.800 0.208 0.000 4.956 111 G HA2 0.489 4.449 3.960 -0.000 0.000 0.290 111 G HA3 0.489 4.449 3.960 -0.000 0.000 0.290 111 G C -0.292 174.591 174.900 -0.027 0.000 1.352 111 G CA -0.092 45.058 45.100 0.084 0.000 0.983 111 G HN 0.541 nan 8.290 nan 0.000 0.581 112 Q N -0.314 119.413 119.800 -0.123 0.000 2.944 112 Q HA 0.147 4.487 4.340 -0.000 0.000 0.247 112 Q C -3.121 172.687 176.000 -0.321 0.000 0.985 112 Q CA -0.880 54.682 55.803 -0.402 0.000 0.872 112 Q CB 1.754 29.912 28.738 -0.966 0.000 2.052 112 Q HN 0.186 nan 8.270 nan 0.000 0.515 113 P HA 0.233 nan 4.420 nan 0.000 0.276 113 P C -1.190 176.117 177.300 0.012 0.000 1.244 113 P CA -0.308 62.748 63.100 -0.073 0.000 0.801 113 P CB 0.599 32.267 31.700 -0.053 0.000 1.006 114 K N 0.826 121.318 120.400 0.153 0.000 2.295 114 K HA 0.558 4.878 4.320 -0.000 0.000 0.270 114 K C -0.379 176.341 176.600 0.201 0.000 1.011 114 K CA -0.015 56.437 56.287 0.275 0.000 0.953 114 K CB 0.336 32.972 32.500 0.226 0.000 0.956 114 K HN 0.498 nan 8.250 nan 0.000 0.477 115 A N 3.115 126.084 122.820 0.249 0.000 2.429 115 A HA 0.315 4.635 4.320 -0.000 0.000 0.289 115 A C -1.112 176.523 177.584 0.085 0.000 1.043 115 A CA -0.957 51.171 52.037 0.151 0.000 0.722 115 A CB 0.803 19.892 19.000 0.148 0.000 1.243 115 A HN 0.663 nan 8.150 nan 0.000 0.415 116 N N 2.954 121.673 118.700 0.033 0.000 2.515 116 N HA 0.493 5.233 4.740 -0.000 0.000 0.279 116 N C -2.436 173.036 175.510 -0.064 0.000 1.164 116 N CA -1.078 51.926 53.050 -0.077 0.000 0.982 116 N CB 1.104 39.591 38.487 0.001 0.000 1.170 116 N HN 0.465 nan 8.380 nan 0.000 0.474 117 P HA 0.050 nan 4.420 nan 0.000 0.270 117 P C -0.633 176.632 177.300 -0.058 0.000 1.227 117 P CA 0.062 63.053 63.100 -0.181 0.000 0.788 117 P CB 0.465 31.904 31.700 -0.434 0.000 0.926 118 T N 0.811 115.357 114.554 -0.013 0.000 3.068 118 T HA 0.285 4.635 4.350 -0.000 0.000 0.364 118 T C -0.248 174.461 174.700 0.016 0.000 1.161 118 T CA -0.379 61.732 62.100 0.017 0.000 1.155 118 T CB 0.072 68.973 68.868 0.054 0.000 1.060 118 T HN 0.057 nan 8.240 nan 0.000 0.513 119 V N 4.111 124.016 119.914 -0.015 0.000 2.583 119 V HA 0.558 4.678 4.120 -0.000 0.000 0.287 119 V C 0.548 176.661 176.094 0.032 0.000 1.051 119 V CA -0.494 61.798 62.300 -0.014 0.000 1.010 119 V CB 0.975 32.760 31.823 -0.064 0.000 0.988 119 V HN 0.957 nan 8.190 nan 0.000 0.478 120 T N 3.191 117.803 114.554 0.098 0.000 3.262 120 T HA 0.387 4.737 4.350 -0.000 0.000 0.336 120 T C -0.889 174.005 174.700 0.323 0.000 0.911 120 T CA -0.518 61.681 62.100 0.167 0.000 1.154 120 T CB 0.771 69.787 68.868 0.246 0.000 1.007 120 T HN 0.480 nan 8.240 nan 0.000 0.488 121 L N 2.789 124.108 121.223 0.160 0.000 2.331 121 L HA 0.773 5.112 4.340 -0.000 0.000 0.278 121 L C -1.552 175.477 176.870 0.264 0.000 1.106 121 L CA -0.659 54.310 54.840 0.214 0.000 0.824 121 L CB -0.358 41.711 42.059 0.017 0.000 1.142 121 L HN 0.480 nan 8.230 nan 0.000 0.443 122 F N 6.124 126.091 119.950 0.028 0.000 2.402 122 F HA 0.598 5.125 4.527 -0.000 0.000 0.355 122 F C -2.028 173.774 175.800 0.002 0.000 1.123 122 F CA -2.524 55.491 58.000 0.025 0.000 1.021 122 F CB 0.931 39.946 39.000 0.025 0.000 1.160 122 F HN 0.460 nan 8.300 nan 0.000 0.451 123 P HA 0.233 nan 4.420 nan 0.000 0.282 123 P C -2.661 174.680 177.300 0.068 0.000 1.249 123 P CA -1.822 61.307 63.100 0.048 0.000 0.806 123 P CB 0.231 32.022 31.700 0.150 0.000 0.984 124 P HA -0.038 nan 4.420 nan 0.000 0.260 124 P C 0.524 177.889 177.300 0.108 0.000 1.185 124 P CA 0.389 63.493 63.100 0.006 0.000 0.763 124 P CB -0.170 31.495 31.700 -0.058 0.000 0.776 125 S N 2.284 118.035 115.700 0.085 0.000 2.560 125 S HA -0.015 4.455 4.470 -0.000 0.000 0.276 125 S C 1.516 176.171 174.600 0.092 0.000 1.350 125 S CA 0.309 58.563 58.200 0.089 0.000 1.024 125 S CB -0.016 63.227 63.200 0.071 0.000 0.864 125 S HN 0.470 nan 8.310 nan 0.000 0.536 126 S N 1.536 117.285 115.700 0.083 0.000 2.359 126 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 126 S C 1.680 176.315 174.600 0.059 0.000 1.039 126 S CA 1.369 59.612 58.200 0.073 0.000 1.042 126 S CB -1.036 62.198 63.200 0.057 0.000 0.915 126 S HN 0.885 nan 8.310 nan 0.000 0.439 127 E N 1.649 121.877 120.200 0.046 0.000 2.097 127 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 127 E C 2.012 178.631 176.600 0.032 0.000 1.000 127 E CA 1.720 58.140 56.400 0.034 0.000 0.804 127 E CB -0.301 29.415 29.700 0.026 0.000 0.740 127 E HN 0.743 nan 8.360 nan 0.000 0.454 128 E N -0.508 119.713 120.200 0.034 0.000 2.072 128 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 128 E C 1.880 178.504 176.600 0.040 0.000 0.985 128 E CA 0.810 57.225 56.400 0.025 0.000 0.801 128 E CB -0.067 29.640 29.700 0.012 0.000 0.750 128 E HN 0.187 nan 8.360 nan 0.000 0.452 129 L N 1.242 122.507 121.223 0.069 0.000 2.131 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 129 L C 2.230 179.133 176.870 0.056 0.000 1.092 129 L CA 1.651 56.542 54.840 0.085 0.000 0.759 129 L CB -1.140 40.991 42.059 0.119 0.000 0.903 129 L HN 0.205 nan 8.230 nan 0.000 0.435 130 Q N -0.863 118.963 119.800 0.044 0.000 2.170 130 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 130 Q C 1.758 177.772 176.000 0.024 0.000 0.976 130 Q CA 1.428 57.249 55.803 0.031 0.000 0.858 130 Q CB -0.084 28.670 28.738 0.026 0.000 0.907 130 Q HN 0.520 nan 8.270 nan 0.000 0.433 131 A N 0.856 123.689 122.820 0.022 0.000 2.327 131 A HA 0.037 4.357 4.320 -0.000 0.000 0.228 131 A C 0.268 177.861 177.584 0.016 0.000 1.275 131 A CA 0.065 52.111 52.037 0.014 0.000 0.875 131 A CB -0.329 18.674 19.000 0.005 0.000 0.925 131 A HN 0.505 nan 8.150 nan 0.000 0.493 132 N N -0.449 118.267 118.700 0.027 0.000 2.725 132 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 132 N C -0.922 174.606 175.510 0.030 0.000 1.031 132 N CA 1.537 54.606 53.050 0.032 0.000 0.720 132 N CB -1.001 37.500 38.487 0.024 0.000 0.930 132 N HN 0.662 nan 8.380 nan 0.000 0.543 133 K N -1.219 119.199 120.400 0.032 0.000 2.562 133 K HA 0.862 5.182 4.320 -0.000 0.000 0.267 133 K C -1.329 175.281 176.600 0.016 0.000 0.938 133 K CA -0.318 55.979 56.287 0.017 0.000 0.840 133 K CB 1.242 33.734 32.500 -0.012 0.000 1.390 133 K HN 0.160 nan 8.250 nan 0.000 0.428 134 A N 0.914 123.728 122.820 -0.010 0.000 2.343 134 A HA 0.784 5.104 4.320 -0.000 0.000 0.308 134 A C -1.108 176.352 177.584 -0.206 0.000 1.092 134 A CA -0.697 51.294 52.037 -0.077 0.000 0.751 134 A CB 1.079 20.091 19.000 0.020 0.000 1.203 134 A HN 0.634 nan 8.150 nan 0.000 0.452 135 T N 2.827 117.240 114.554 -0.236 0.000 2.965 135 T HA 0.495 4.845 4.350 -0.000 0.000 0.306 135 T C -0.619 173.941 174.700 -0.233 0.000 0.991 135 T CA -0.335 61.626 62.100 -0.230 0.000 1.001 135 T CB 0.569 69.333 68.868 -0.173 0.000 0.984 135 T HN 0.371 nan 8.240 nan 0.000 0.446 136 L N 2.774 123.828 121.223 -0.282 0.000 2.395 136 L HA 0.637 4.976 4.340 -0.000 0.000 0.269 136 L C -0.101 176.841 176.870 0.120 0.000 1.133 136 L CA -0.369 54.420 54.840 -0.086 0.000 0.812 136 L CB 1.197 43.237 42.059 -0.032 0.000 1.125 136 L HN 0.436 nan 8.230 nan 0.000 0.452 137 V N 2.162 122.221 119.914 0.241 0.000 2.447 137 V HA 0.235 4.355 4.120 -0.000 0.000 0.292 137 V C -0.706 175.573 176.094 0.307 0.000 1.021 137 V CA -0.690 61.763 62.300 0.255 0.000 0.850 137 V CB 1.804 33.654 31.823 0.045 0.000 1.005 137 V HN 0.880 nan 8.190 nan 0.000 0.426 138 c N 6.880 125.730 118.600 0.415 0.000 2.452 138 c HA 0.773 5.343 4.570 -0.000 0.000 0.379 138 c C -0.203 173.968 174.090 0.134 0.000 1.275 138 c CA -0.396 56.040 56.329 0.178 0.000 2.056 138 c CB 0.191 42.670 42.510 -0.051 0.000 2.506 138 c HN 0.812 nan 8.230 nan 0.000 0.560 139 L N 8.015 129.296 121.223 0.098 0.000 2.381 139 L HA 0.727 5.067 4.340 -0.000 0.000 0.274 139 L C -0.839 176.067 176.870 0.060 0.000 0.988 139 L CA -0.234 54.650 54.840 0.073 0.000 0.824 139 L CB 1.377 43.461 42.059 0.041 0.000 1.263 139 L HN 0.590 nan 8.230 nan 0.000 0.410 140 I N 2.497 123.101 120.570 0.056 0.000 2.433 140 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 140 I C -0.246 175.985 176.117 0.190 0.000 1.001 140 I CA -0.361 60.943 61.300 0.007 0.000 1.119 140 I CB 1.062 38.948 38.000 -0.190 0.000 1.289 140 I HN 0.563 nan 8.210 nan 0.000 0.438 141 S N 2.679 118.504 115.700 0.208 0.000 2.638 141 S HA 0.399 4.869 4.470 -0.000 0.000 0.274 141 S C -0.456 174.360 174.600 0.359 0.000 1.157 141 S CA -0.384 58.009 58.200 0.321 0.000 0.826 141 S CB 1.754 65.056 63.200 0.170 0.000 1.139 141 S HN 0.817 nan 8.310 nan 0.000 0.474 142 D N 0.222 120.773 120.400 0.251 0.000 2.837 142 D HA -0.152 4.488 4.640 -0.000 0.000 0.230 142 D C -0.543 175.890 176.300 0.221 0.000 1.152 142 D CA 1.356 55.447 54.000 0.152 0.000 0.736 142 D CB -1.243 39.617 40.800 0.099 0.000 1.084 142 D HN 0.337 nan 8.370 nan 0.000 0.429 143 F N -1.055 118.921 119.950 0.044 0.000 2.450 143 F HA 0.748 5.275 4.527 -0.000 0.000 0.328 143 F C -0.517 175.431 175.800 0.248 0.000 1.068 143 F CA -1.624 56.394 58.000 0.029 0.000 1.007 143 F CB 0.944 39.854 39.000 -0.150 0.000 1.251 143 F HN -0.073 nan 8.300 nan 0.000 0.492 144 Y N 2.539 122.945 120.300 0.175 0.000 2.399 144 Y HA 0.564 5.114 4.550 -0.000 0.000 0.327 144 Y C -3.166 172.937 175.900 0.338 0.000 1.111 144 Y CA -2.259 55.979 58.100 0.230 0.000 1.047 144 Y CB 2.418 40.964 38.460 0.143 0.000 1.259 144 Y HN 0.565 nan 8.280 nan 0.000 0.434 145 P HA 0.286 nan 4.420 nan 0.000 0.284 145 P C 0.004 177.194 177.300 -0.183 0.000 1.287 145 P CA -0.480 62.395 63.100 -0.375 0.000 0.824 145 P CB 1.581 32.927 31.700 -0.591 0.000 1.180 146 G N -0.424 107.871 108.800 -0.842 0.000 3.266 146 G HA2 0.348 4.308 3.960 -0.000 0.000 0.238 146 G HA3 0.348 4.308 3.960 -0.000 0.000 0.238 146 G C 0.164 174.911 174.900 -0.255 0.000 1.076 146 G CA 0.019 44.567 45.100 -0.920 0.000 1.804 146 G HN 0.701 nan 8.290 nan 0.000 0.600 147 A N -0.241 122.594 122.820 0.025 0.000 2.402 147 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 147 A C -1.238 176.431 177.584 0.142 0.000 1.051 147 A CA -0.530 51.524 52.037 0.028 0.000 0.716 147 A CB 2.283 21.229 19.000 -0.090 0.000 1.223 147 A HN 0.656 nan 8.150 nan 0.000 0.425 148 V N 1.636 121.614 119.914 0.107 0.000 3.077 148 V HA 0.624 4.744 4.120 -0.000 0.000 0.299 148 V C -0.424 175.674 176.094 0.008 0.000 1.276 148 V CA -0.356 61.984 62.300 0.066 0.000 0.993 148 V CB 2.844 34.670 31.823 0.006 0.000 1.076 148 V HN 1.002 nan 8.190 nan 0.000 0.434 149 T N 3.723 118.270 114.554 -0.012 0.000 2.875 149 T HA 0.735 5.085 4.350 -0.000 0.000 0.284 149 T C -0.696 173.992 174.700 -0.020 0.000 0.995 149 T CA -0.394 61.700 62.100 -0.010 0.000 1.060 149 T CB 1.612 70.475 68.868 -0.009 0.000 0.967 149 T HN 0.472 nan 8.240 nan 0.000 0.476 150 V N 1.528 121.446 119.914 0.007 0.000 2.789 150 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 150 V C -0.482 175.653 176.094 0.069 0.000 1.073 150 V CA -0.777 61.534 62.300 0.018 0.000 0.921 150 V CB 1.811 33.674 31.823 0.065 0.000 1.009 150 V HN 1.156 nan 8.190 nan 0.000 0.426 151 A N 3.464 126.303 122.820 0.033 0.000 2.549 151 A HA 0.897 5.217 4.320 -0.000 0.000 0.297 151 A C -2.166 175.454 177.584 0.060 0.000 1.061 151 A CA -0.524 51.574 52.037 0.101 0.000 0.690 151 A CB 1.362 20.384 19.000 0.037 0.000 1.287 151 A HN 0.718 nan 8.150 nan 0.000 0.402 152 W N 0.863 122.162 121.300 -0.002 0.000 2.761 152 W HA 0.717 5.377 4.660 -0.000 0.000 0.340 152 W C -0.159 176.366 176.519 0.010 0.000 1.072 152 W CA -0.315 57.042 57.345 0.020 0.000 1.215 152 W CB 2.087 31.569 29.460 0.037 0.000 1.420 152 W HN 0.595 nan 8.180 nan 0.000 0.519 153 K N 1.702 122.244 120.400 0.236 0.000 2.468 153 K HA 0.754 5.074 4.320 -0.000 0.000 0.252 153 K C -1.096 175.435 176.600 -0.115 0.000 0.932 153 K CA -1.089 55.228 56.287 0.051 0.000 0.794 153 K CB 2.303 34.794 32.500 -0.014 0.000 1.241 153 K HN 0.422 nan 8.250 nan 0.000 0.428 154 A N 3.163 125.796 122.820 -0.311 0.000 2.644 154 A HA 0.328 4.648 4.320 -0.000 0.000 0.343 154 A C -0.831 176.488 177.584 -0.442 0.000 1.324 154 A CA -0.479 51.038 52.037 -0.867 0.000 0.846 154 A CB -0.102 18.322 19.000 -0.960 0.000 1.128 154 A HN 0.843 nan 8.150 nan 0.000 0.484 155 D N 1.662 121.884 120.400 -0.296 0.000 3.357 155 D HA -0.178 4.462 4.640 -0.000 0.000 0.238 155 D C 1.238 177.505 176.300 -0.055 0.000 1.126 155 D CA 2.283 56.230 54.000 -0.087 0.000 0.984 155 D CB -1.177 39.638 40.800 0.026 0.000 0.925 155 D HN 1.693 nan 8.370 nan 0.000 0.414 156 G N 0.839 109.606 108.800 -0.055 0.000 5.266 156 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.262 156 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.262 156 G C 0.507 175.392 174.900 -0.026 0.000 1.359 156 G CA 0.574 45.658 45.100 -0.028 0.000 0.955 156 G HN 1.041 nan 8.290 nan 0.000 0.754 157 S N 3.885 119.572 115.700 -0.021 0.000 4.080 157 S HA 0.222 4.692 4.470 -0.000 0.000 0.487 157 S C -2.206 172.390 174.600 -0.006 0.000 0.925 157 S CA 0.773 58.968 58.200 -0.009 0.000 1.594 157 S CB 0.102 63.299 63.200 -0.004 0.000 0.960 157 S HN 0.596 nan 8.310 nan 0.000 0.565 158 P HA 0.110 nan 4.420 nan 0.000 0.259 158 P C -0.150 177.177 177.300 0.046 0.000 1.211 158 P CA -0.214 62.909 63.100 0.038 0.000 0.810 158 P CB 0.025 31.744 31.700 0.032 0.000 0.815 159 V N 1.452 121.409 119.914 0.072 0.000 2.472 159 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 159 V C 1.101 177.233 176.094 0.063 0.000 1.037 159 V CA -0.467 61.871 62.300 0.064 0.000 0.908 159 V CB 2.032 33.898 31.823 0.071 0.000 0.985 159 V HN 0.211 nan 8.190 nan 0.000 0.454 160 K N 3.845 124.261 120.400 0.026 0.000 2.313 160 K HA 0.520 4.840 4.320 -0.000 0.000 0.197 160 K C 1.041 177.612 176.600 -0.049 0.000 1.061 160 K CA 0.752 57.037 56.287 -0.003 0.000 0.980 160 K CB 0.151 32.651 32.500 0.000 0.000 0.888 160 K HN 1.050 nan 8.250 nan 0.000 0.502 161 A N 0.402 123.200 122.820 -0.037 0.000 2.546 161 A HA 0.428 4.748 4.320 -0.000 0.000 0.243 161 A C 1.051 178.569 177.584 -0.110 0.000 1.063 161 A CA 0.711 52.715 52.037 -0.056 0.000 0.757 161 A CB -0.721 18.265 19.000 -0.024 0.000 0.991 161 A HN 0.737 nan 8.150 nan 0.000 0.503 162 G N 0.667 109.381 108.800 -0.143 0.000 2.213 162 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.226 162 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.226 162 G C 0.523 175.217 174.900 -0.343 0.000 0.992 162 G CA 0.433 45.422 45.100 -0.185 0.000 0.632 162 G HN 2.255 nan 8.290 nan 0.000 0.511 163 V N -1.892 117.782 119.914 -0.401 0.000 3.003 163 V HA 0.827 4.947 4.120 -0.000 0.000 0.305 163 V C -0.113 175.663 176.094 -0.529 0.000 1.078 163 V CA -0.478 61.483 62.300 -0.566 0.000 1.083 163 V CB 1.768 33.327 31.823 -0.440 0.000 1.039 163 V HN 0.266 nan 8.190 nan 0.000 0.481 164 E N 1.480 121.285 120.200 -0.657 0.000 2.415 164 E HA 0.313 4.663 4.350 -0.000 0.000 0.302 164 E C -1.228 175.138 176.600 -0.390 0.000 0.907 164 E CA -0.340 55.701 56.400 -0.598 0.000 0.798 164 E CB 1.870 30.985 29.700 -0.975 0.000 1.315 164 E HN 0.882 nan 8.360 nan 0.000 0.396 165 T N 2.209 116.662 114.554 -0.169 0.000 2.743 165 T HA 0.368 4.718 4.350 -0.000 0.000 0.292 165 T C 0.267 174.959 174.700 -0.012 0.000 0.972 165 T CA -0.317 61.757 62.100 -0.043 0.000 0.967 165 T CB 1.014 69.893 68.868 0.018 0.000 0.926 165 T HN 0.126 nan 8.240 nan 0.000 0.459 166 T N 3.961 118.532 114.554 0.029 0.000 2.899 166 T HA 0.255 4.605 4.350 -0.000 0.000 0.295 166 T C 0.658 175.399 174.700 0.069 0.000 1.033 166 T CA -0.624 61.509 62.100 0.055 0.000 1.084 166 T CB 0.496 69.413 68.868 0.081 0.000 0.979 166 T HN 0.623 nan 8.240 nan 0.000 0.532 167 K N 2.098 122.536 120.400 0.063 0.000 2.126 167 K HA 0.405 4.725 4.320 -0.000 0.000 0.257 167 K C -2.781 173.878 176.600 0.098 0.000 1.007 167 K CA -1.734 54.593 56.287 0.067 0.000 0.928 167 K CB 0.092 32.616 32.500 0.040 0.000 1.013 167 K HN 0.161 nan 8.250 nan 0.000 0.473 168 P HA 0.048 nan 4.420 nan 0.000 0.267 168 P C -1.053 176.336 177.300 0.149 0.000 1.209 168 P CA 0.078 63.263 63.100 0.141 0.000 0.763 168 P CB 1.034 32.745 31.700 0.018 0.000 0.816 169 S N 2.285 118.097 115.700 0.185 0.000 2.617 169 S HA 0.263 4.733 4.470 -0.000 0.000 0.283 169 S C -0.023 174.704 174.600 0.211 0.000 1.189 169 S CA -0.773 57.526 58.200 0.166 0.000 1.036 169 S CB 0.708 63.959 63.200 0.086 0.000 1.014 169 S HN 0.283 nan 8.310 nan 0.000 0.522 170 K N 2.350 122.818 120.400 0.114 0.000 2.379 170 K HA 0.110 4.430 4.320 -0.000 0.000 0.284 170 K C -0.099 176.405 176.600 -0.160 0.000 1.044 170 K CA 0.071 56.215 56.287 -0.239 0.000 0.974 170 K CB 0.314 32.713 32.500 -0.168 0.000 0.962 170 K HN 0.585 nan 8.250 nan 0.000 0.474 171 Q N 1.016 120.679 119.800 -0.229 0.000 2.256 171 Q HA 0.145 4.485 4.340 -0.000 0.000 0.232 171 Q C -0.008 175.912 176.000 -0.133 0.000 0.965 171 Q CA -0.537 55.189 55.803 -0.129 0.000 0.908 171 Q CB 1.222 29.900 28.738 -0.100 0.000 1.209 171 Q HN 0.561 nan 8.270 nan 0.000 0.489 172 S N 2.237 117.888 115.700 -0.083 0.000 3.544 172 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 172 S C 0.211 174.765 174.600 -0.075 0.000 1.387 172 S CA -0.188 57.970 58.200 -0.070 0.000 1.182 172 S CB -0.865 62.308 63.200 -0.044 0.000 1.243 172 S HN 0.684 nan 8.310 nan 0.000 0.467 173 N N 0.011 118.646 118.700 -0.109 0.000 1.958 173 N HA -0.020 4.720 4.740 -0.000 0.000 0.223 173 N C -0.472 174.951 175.510 -0.146 0.000 1.395 173 N CA -0.269 52.718 53.050 -0.105 0.000 0.737 173 N CB -0.623 37.815 38.487 -0.083 0.000 1.155 173 N HN 0.146 nan 8.380 nan 0.000 0.529 174 N N 0.251 118.836 118.700 -0.191 0.000 2.776 174 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 174 N C -1.174 174.155 175.510 -0.302 0.000 1.112 174 N CA 1.093 54.007 53.050 -0.227 0.000 0.733 174 N CB -1.148 37.245 38.487 -0.157 0.000 1.097 174 N HN 0.617 nan 8.380 nan 0.000 0.558 175 K N -0.639 119.534 120.400 -0.379 0.000 2.400 175 K HA 0.527 4.847 4.320 -0.000 0.000 0.246 175 K C -0.715 175.462 176.600 -0.705 0.000 0.995 175 K CA -0.652 55.403 56.287 -0.387 0.000 0.840 175 K CB 1.399 33.805 32.500 -0.157 0.000 1.293 175 K HN -0.054 nan 8.250 nan 0.000 0.445 176 Y N -0.079 119.954 120.300 -0.445 0.000 2.496 176 Y HA 0.565 5.115 4.550 -0.000 0.000 0.331 176 Y C 0.256 175.871 175.900 -0.474 0.000 1.140 176 Y CA -0.733 56.984 58.100 -0.638 0.000 1.166 176 Y CB 1.770 39.583 38.460 -1.078 0.000 1.249 176 Y HN 0.647 nan 8.280 nan 0.000 0.479 177 A N 0.907 123.742 122.820 0.025 0.000 2.346 177 A HA 1.005 5.325 4.320 -0.000 0.000 0.313 177 A C -1.037 176.804 177.584 0.429 0.000 1.140 177 A CA -0.117 52.088 52.037 0.280 0.000 0.826 177 A CB 1.240 20.327 19.000 0.144 0.000 1.332 177 A HN 1.126 nan 8.150 nan 0.000 0.457 178 A N -0.472 122.578 122.820 0.383 0.000 2.567 178 A HA 0.775 5.094 4.320 -0.000 0.000 0.291 178 A C -0.827 176.855 177.584 0.164 0.000 1.048 178 A CA 0.140 52.342 52.037 0.274 0.000 0.661 178 A CB 0.503 19.705 19.000 0.336 0.000 1.288 178 A HN 2.371 nan 8.150 nan 0.000 0.424 179 S N -0.155 115.623 115.700 0.130 0.000 2.582 179 S HA 0.687 5.157 4.470 -0.000 0.000 0.287 179 S C -0.921 173.764 174.600 0.142 0.000 1.146 179 S CA -0.310 57.963 58.200 0.122 0.000 0.941 179 S CB 1.016 64.276 63.200 0.101 0.000 1.115 179 S HN 1.508 nan 8.310 nan 0.000 0.458 180 S N 2.577 118.403 115.700 0.211 0.000 2.473 180 S HA 0.768 5.238 4.470 -0.000 0.000 0.307 180 S C -0.729 174.060 174.600 0.315 0.000 1.094 180 S CA -0.847 57.502 58.200 0.248 0.000 1.070 180 S CB 0.488 63.975 63.200 0.478 0.000 1.019 180 S HN 0.914 nan 8.310 nan 0.000 0.480 181 Y N 1.249 121.548 120.300 -0.001 0.000 2.567 181 Y HA 0.841 5.391 4.550 -0.000 0.000 0.333 181 Y C -1.068 174.528 175.900 -0.506 0.000 1.106 181 Y CA -1.985 56.022 58.100 -0.154 0.000 1.157 181 Y CB 1.027 39.418 38.460 -0.115 0.000 1.277 181 Y HN 0.621 nan 8.280 nan 0.000 0.490 182 L N 2.861 123.929 121.223 -0.259 0.000 2.541 182 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 182 L C -1.391 175.346 176.870 -0.222 0.000 0.966 182 L CA -0.355 54.180 54.840 -0.509 0.000 0.871 182 L CB 1.863 43.218 42.059 -1.173 0.000 1.232 182 L HN 0.895 nan 8.230 nan 0.000 0.408 183 S N 5.685 121.337 115.700 -0.080 0.000 2.415 183 S HA 0.474 4.944 4.470 -0.000 0.000 0.313 183 S C -0.181 174.353 174.600 -0.109 0.000 1.067 183 S CA -0.529 57.620 58.200 -0.086 0.000 1.099 183 S CB 0.503 63.693 63.200 -0.017 0.000 0.991 183 S HN 0.350 nan 8.310 nan 0.000 0.491 184 L N 2.627 123.761 121.223 -0.149 0.000 2.399 184 L HA 0.370 4.710 4.340 -0.000 0.000 0.266 184 L C 1.212 178.073 176.870 -0.016 0.000 1.114 184 L CA -0.376 54.404 54.840 -0.100 0.000 0.804 184 L CB 0.336 42.290 42.059 -0.176 0.000 1.146 184 L HN 0.590 nan 8.230 nan 0.000 0.451 185 T N -0.534 114.042 114.554 0.037 0.000 2.961 185 T HA 0.126 4.476 4.350 -0.000 0.000 0.270 185 T C -1.572 173.207 174.700 0.131 0.000 0.926 185 T CA -1.350 60.794 62.100 0.075 0.000 1.112 185 T CB -0.031 68.885 68.868 0.080 0.000 0.926 185 T HN 0.470 nan 8.240 nan 0.000 0.612 186 P HA -0.317 nan 4.420 nan 0.000 0.219 186 P C 1.558 178.981 177.300 0.204 0.000 1.153 186 P CA 1.682 64.904 63.100 0.202 0.000 0.865 186 P CB 0.246 32.030 31.700 0.140 0.000 0.788 187 E N 0.919 121.198 120.200 0.131 0.000 2.072 187 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 187 E C 2.103 178.779 176.600 0.127 0.000 0.985 187 E CA 1.199 57.653 56.400 0.090 0.000 0.801 187 E CB -1.143 28.590 29.700 0.056 0.000 0.750 187 E HN 0.301 nan 8.360 nan 0.000 0.452 188 Q N -0.329 119.580 119.800 0.181 0.000 2.297 188 Q HA -0.128 4.212 4.340 -0.000 0.000 0.208 188 Q C 1.852 178.131 176.000 0.466 0.000 0.981 188 Q CA 1.327 57.293 55.803 0.270 0.000 0.876 188 Q CB -0.320 28.592 28.738 0.290 0.000 0.921 188 Q HN 0.611 nan 8.270 nan 0.000 0.446 189 W N 0.672 122.066 121.300 0.156 0.000 2.453 189 W HA -0.113 4.547 4.660 -0.000 0.000 0.289 189 W C 1.740 178.360 176.519 0.168 0.000 1.215 189 W CA 0.434 57.867 57.345 0.147 0.000 1.297 189 W CB 0.090 29.560 29.460 0.016 0.000 1.113 189 W HN -0.043 nan 8.180 nan 0.000 0.551 190 K N 1.310 121.664 120.400 -0.077 0.000 1.991 190 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 190 K C 1.694 178.227 176.600 -0.112 0.000 1.049 190 K CA 2.113 58.265 56.287 -0.226 0.000 0.932 190 K CB -0.871 31.549 32.500 -0.133 0.000 0.717 190 K HN 0.139 nan 8.250 nan 0.000 0.441 191 S N 1.097 116.780 115.700 -0.027 0.000 2.954 191 S HA 0.019 4.489 4.470 -0.000 0.000 0.234 191 S C 0.098 174.583 174.600 -0.193 0.000 0.978 191 S CA -0.160 57.982 58.200 -0.098 0.000 1.045 191 S CB -0.563 62.564 63.200 -0.122 0.000 0.807 191 S HN 0.197 nan 8.310 nan 0.000 0.508 192 H N 0.322 119.456 119.070 0.106 0.000 2.667 192 H HA 0.405 4.961 4.556 -0.000 0.000 0.353 192 H C 0.406 175.781 175.328 0.078 0.000 1.072 192 H CA -0.743 55.381 56.048 0.126 0.000 1.214 192 H CB 1.754 31.674 29.762 0.263 0.000 1.600 192 H HN 0.039 nan 8.280 nan 0.000 0.527 193 R N 1.125 121.716 120.500 0.153 0.000 2.092 193 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 193 R C 0.185 176.554 176.300 0.115 0.000 1.119 193 R CA 0.962 57.112 56.100 0.084 0.000 0.970 193 R CB 0.253 30.581 30.300 0.046 0.000 0.864 193 R HN 0.635 nan 8.270 nan 0.000 0.440 194 S N -2.805 112.964 115.700 0.115 0.000 2.625 194 S HA 0.548 5.018 4.470 -0.000 0.000 0.271 194 S C -1.476 173.102 174.600 -0.036 0.000 1.161 194 S CA -0.999 57.283 58.200 0.137 0.000 0.820 194 S CB 1.480 64.722 63.200 0.069 0.000 1.137 194 S HN 0.028 nan 8.310 nan 0.000 0.470 195 Y N 0.024 120.443 120.300 0.199 0.000 2.470 195 Y HA 0.673 5.223 4.550 -0.000 0.000 0.341 195 Y C -0.445 175.488 175.900 0.055 0.000 1.021 195 Y CA -0.348 57.845 58.100 0.155 0.000 1.025 195 Y CB 2.807 41.389 38.460 0.202 0.000 1.266 195 Y HN 0.860 nan 8.280 nan 0.000 0.448 196 S N 1.817 117.577 115.700 0.100 0.000 2.557 196 S HA 0.429 4.899 4.470 -0.000 0.000 0.291 196 S C -1.340 173.071 174.600 -0.316 0.000 1.116 196 S CA -0.695 57.457 58.200 -0.079 0.000 0.992 196 S CB 1.433 64.592 63.200 -0.069 0.000 1.028 196 S HN 0.740 nan 8.310 nan 0.000 0.484 197 c N 3.863 122.129 118.600 -0.556 0.000 2.303 197 c HA 0.651 5.221 4.570 -0.000 0.000 0.326 197 c C -0.272 173.541 174.090 -0.461 0.000 1.285 197 c CA -0.139 55.630 56.329 -0.934 0.000 1.675 197 c CB -0.048 41.808 42.510 -1.090 0.000 2.289 197 c HN 0.941 nan 8.230 nan 0.000 0.512 198 Q N 3.870 123.438 119.800 -0.387 0.000 2.340 198 Q HA 0.720 5.060 4.340 -0.000 0.000 0.268 198 Q C -1.509 174.392 176.000 -0.166 0.000 1.031 198 Q CA -0.491 55.190 55.803 -0.204 0.000 0.804 198 Q CB 2.037 30.695 28.738 -0.134 0.000 1.286 198 Q HN 0.727 nan 8.270 nan 0.000 0.448 199 V N 2.893 122.728 119.914 -0.132 0.000 2.409 199 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 199 V C -0.429 175.621 176.094 -0.072 0.000 1.017 199 V CA -0.712 61.518 62.300 -0.117 0.000 0.841 199 V CB 1.756 33.480 31.823 -0.165 0.000 1.003 199 V HN 0.776 nan 8.190 nan 0.000 0.426 200 T N 5.094 119.621 114.554 -0.044 0.000 2.806 200 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 200 T C -0.577 174.144 174.700 0.034 0.000 0.966 200 T CA -0.046 62.048 62.100 -0.009 0.000 1.060 200 T CB 0.319 69.179 68.868 -0.014 0.000 0.927 200 T HN 0.741 nan 8.240 nan 0.000 0.485 201 H N 1.988 121.024 119.070 -0.056 0.000 3.016 201 H HA 0.169 4.725 4.556 -0.000 0.000 0.362 201 H C -0.535 174.788 175.328 -0.008 0.000 1.233 201 H CA -0.744 55.282 56.048 -0.037 0.000 1.124 201 H CB 1.844 31.576 29.762 -0.050 0.000 1.850 201 H HN 0.755 nan 8.280 nan 0.000 0.549 202 E N 1.563 121.537 120.200 -0.376 0.000 2.175 202 E HA 0.174 4.524 4.350 -0.000 0.000 0.247 202 E C 0.490 177.084 176.600 -0.011 0.000 1.259 202 E CA 0.676 56.975 56.400 -0.169 0.000 0.969 202 E CB -0.582 28.988 29.700 -0.216 0.000 1.051 202 E HN 0.880 nan 8.360 nan 0.000 0.448 203 G N 2.506 111.309 108.800 0.006 0.000 2.192 203 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.193 203 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.193 203 G C 0.010 174.931 174.900 0.036 0.000 0.999 203 G CA -0.040 45.075 45.100 0.025 0.000 0.659 203 G HN 0.552 nan 8.290 nan 0.000 0.503 204 S N 0.224 115.954 115.700 0.049 0.000 2.619 204 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 204 S C -0.482 174.136 174.600 0.029 0.000 1.150 204 S CA -0.156 58.069 58.200 0.043 0.000 0.978 204 S CB 2.106 65.343 63.200 0.061 0.000 1.041 204 S HN 0.494 nan 8.310 nan 0.000 0.485 205 T N 2.461 117.019 114.554 0.007 0.000 2.912 205 T HA 0.409 4.759 4.350 -0.000 0.000 0.326 205 T C -0.322 174.363 174.700 -0.025 0.000 1.080 205 T CA -0.423 61.670 62.100 -0.011 0.000 1.000 205 T CB 0.750 69.611 68.868 -0.012 0.000 1.008 205 T HN 0.330 nan 8.240 nan 0.000 0.473 206 V N 3.187 123.077 119.914 -0.041 0.000 2.481 206 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 206 V C 0.294 176.344 176.094 -0.073 0.000 1.042 206 V CA -0.687 61.582 62.300 -0.052 0.000 0.928 206 V CB 1.633 33.423 31.823 -0.055 0.000 0.986 206 V HN 0.814 nan 8.190 nan 0.000 0.462 207 E N 3.327 123.488 120.200 -0.066 0.000 2.155 207 E HA 0.510 4.860 4.350 -0.000 0.000 0.264 207 E C -1.068 175.486 176.600 -0.077 0.000 0.886 207 E CA -0.850 55.502 56.400 -0.081 0.000 0.752 207 E CB 1.251 30.915 29.700 -0.061 0.000 1.133 207 E HN 0.474 nan 8.360 nan 0.000 0.414 208 K N 2.265 122.600 120.400 -0.107 0.000 2.394 208 K HA 0.377 4.697 4.320 -0.000 0.000 0.260 208 K C -1.218 175.334 176.600 -0.080 0.000 0.967 208 K CA -0.354 55.882 56.287 -0.086 0.000 0.855 208 K CB 1.837 34.281 32.500 -0.094 0.000 1.101 208 K HN 0.374 nan 8.250 nan 0.000 0.433 209 T N 1.167 115.704 114.554 -0.028 0.000 2.952 209 T HA 0.683 5.033 4.350 -0.000 0.000 0.286 209 T C -0.892 173.848 174.700 0.067 0.000 1.024 209 T CA -0.740 61.371 62.100 0.018 0.000 1.029 209 T CB 1.527 70.408 68.868 0.021 0.000 1.094 209 T HN 0.197 nan 8.240 nan 0.000 0.515 210 V N 0.726 120.730 119.914 0.150 0.000 2.891 210 V HA 0.745 4.865 4.120 -0.000 0.000 0.304 210 V C -0.880 175.428 176.094 0.357 0.000 1.171 210 V CA -0.837 61.602 62.300 0.231 0.000 0.943 210 V CB 1.946 33.908 31.823 0.231 0.000 1.037 210 V HN 1.169 nan 8.190 nan 0.000 0.427 211 A N 6.229 129.234 122.820 0.307 0.000 2.380 211 A HA 1.084 5.404 4.320 -0.000 0.000 0.315 211 A C -2.833 174.854 177.584 0.172 0.000 1.101 211 A CA -1.443 50.742 52.037 0.247 0.000 0.771 211 A CB 1.976 21.047 19.000 0.119 0.000 1.287 211 A HN 0.606 nan 8.150 nan 0.000 0.436 212 P HA 0.626 nan 4.420 nan 0.000 0.285 212 P C -0.027 177.131 177.300 -0.237 0.000 1.285 212 P CA -0.035 62.795 63.100 -0.449 0.000 0.854 212 P CB 1.997 32.955 31.700 -1.238 0.000 1.180 213 T N -4.321 110.106 114.554 -0.212 0.000 3.545 213 T HA 0.128 4.478 4.350 -0.000 0.000 0.274 213 T C -0.281 174.362 174.700 -0.094 0.000 0.989 213 T CA -0.195 61.840 62.100 -0.107 0.000 1.129 213 T CB -0.373 68.477 68.868 -0.030 0.000 1.165 213 T HN 0.422 nan 8.240 nan 0.000 0.436 214 E N 1.873 122.032 120.200 -0.068 0.000 5.278 214 E HA -0.114 4.236 4.350 -0.000 0.000 0.173 214 E C 0.344 176.937 176.600 -0.011 0.000 1.365 214 E CA 0.571 56.952 56.400 -0.033 0.000 1.205 214 E CB -1.998 27.673 29.700 -0.047 0.000 1.015 214 E HN 0.941 nan 8.360 nan 0.000 0.350 215 C N 1.172 120.478 119.300 0.010 0.000 2.590 215 C HA 0.829 5.289 4.460 -0.000 0.000 0.354 215 C C 1.463 176.461 174.990 0.012 0.000 1.622 215 C CA 0.270 59.297 59.018 0.014 0.000 2.050 215 C CB 0.605 28.362 27.740 0.028 0.000 1.960 215 C HN 1.430 nan 8.230 nan 0.000 0.550 216 S N 0.000 115.708 115.700 0.013 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.207 58.200 0.012 0.000 1.107 216 S CB 0.000 63.210 63.200 0.017 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517