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 3nic_1_F DATA FIRST_RESID 2 DATA SEQUENCE HNKKFDRSEH VYRNDSFLEL IKDAVRFFSG TPVHSLPPPE RFQGAGVFAL DATA SEQUENCE YYTGHYSLYD EYSRINRKAY NLPIYVGKAV PAGWRQSRIS DHETRAGSEL DATA SEQUENCE SNRIREHGRN IAKTSNLDLC DFSCRFVIFE ATGSDMISTV EAALIKIYKP DATA SEQUENCE LWNTVVDGFG NHTPGAGRFA QAKSDWDVIH PGREWAEKCT GVHSEPYFIE DATA SEQUENCE ERIKQYFSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.354 175.328 0.044 0.000 0.993 2 H CA 0.000 56.071 56.048 0.039 0.000 1.023 2 H CB 0.000 29.779 29.762 0.029 0.000 1.292 3 N N -0.082 118.743 118.700 0.208 0.000 3.342 3 N HA 0.540 5.280 4.740 -0.000 0.000 0.211 3 N C 0.470 176.064 175.510 0.139 0.000 1.380 3 N CA 0.951 54.082 53.050 0.135 0.000 1.192 3 N CB 0.545 39.089 38.487 0.094 0.000 1.060 3 N HN 0.759 nan 8.380 nan 0.000 0.743 4 K N -0.772 119.717 120.400 0.148 0.000 1.961 4 K HA 0.865 5.185 4.320 -0.000 0.000 0.247 4 K C 0.352 177.048 176.600 0.159 0.000 0.976 4 K CA 0.463 56.822 56.287 0.121 0.000 0.828 4 K CB -0.875 31.670 32.500 0.076 0.000 1.585 4 K HN 1.239 nan 8.250 nan 0.000 0.537 5 K N 0.405 120.878 120.400 0.122 0.000 2.524 5 K HA 0.457 4.776 4.320 -0.000 0.000 0.279 5 K C -0.044 176.674 176.600 0.197 0.000 0.993 5 K CA 0.184 56.557 56.287 0.144 0.000 1.030 5 K CB -0.866 31.690 32.500 0.093 0.000 0.891 5 K HN 0.818 nan 8.250 nan 0.000 0.488 6 F N 1.930 121.926 119.950 0.077 0.000 2.506 6 F HA 0.323 4.850 4.527 -0.000 0.000 0.351 6 F C 0.521 176.359 175.800 0.063 0.000 1.136 6 F CA 0.607 58.647 58.000 0.068 0.000 1.298 6 F CB 0.956 39.981 39.000 0.042 0.000 1.145 6 F HN 0.731 nan 8.300 nan 0.000 0.593 7 D N 5.310 125.270 120.400 -0.734 0.000 2.296 7 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 7 D C 0.367 176.330 176.300 -0.562 0.000 1.324 7 D CA -0.458 53.251 54.000 -0.484 0.000 0.940 7 D CB 0.685 41.382 40.800 -0.172 0.000 1.492 7 D HN 0.682 nan 8.370 nan 0.000 0.531 8 R N 1.585 121.698 120.500 -0.646 0.000 2.105 8 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 8 R C 1.765 178.001 176.300 -0.106 0.000 1.135 8 R CA 1.768 57.644 56.100 -0.374 0.000 0.967 8 R CB -0.004 30.185 30.300 -0.184 0.000 0.861 8 R HN 0.395 nan 8.270 nan 0.000 0.442 9 S N 0.597 116.240 115.700 -0.095 0.000 2.387 9 S HA -0.205 4.265 4.470 -0.000 0.000 0.230 9 S C 1.549 176.135 174.600 -0.023 0.000 1.035 9 S CA 1.685 59.860 58.200 -0.042 0.000 1.014 9 S CB -0.164 63.009 63.200 -0.045 0.000 0.836 9 S HN 0.442 nan 8.310 nan 0.000 0.466 10 E N -0.772 119.403 120.200 -0.040 0.000 2.401 10 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 10 E C 1.270 177.766 176.600 -0.173 0.000 1.023 10 E CA 0.803 57.144 56.400 -0.099 0.000 0.859 10 E CB -0.055 29.555 29.700 -0.150 0.000 0.780 10 E HN 0.714 nan 8.360 nan 0.000 0.523 11 H N -1.243 117.787 119.070 -0.066 0.000 2.652 11 H HA 0.148 4.704 4.556 -0.000 0.000 0.274 11 H C -0.027 175.305 175.328 0.006 0.000 1.021 11 H CA -0.073 55.955 56.048 -0.033 0.000 1.187 11 H CB 0.887 30.623 29.762 -0.043 0.000 1.505 11 H HN -0.078 nan 8.280 nan 0.000 0.530 12 V N 1.678 121.652 119.914 0.099 0.000 2.546 12 V HA 0.064 4.184 4.120 -0.000 0.000 0.284 12 V C -0.615 175.553 176.094 0.123 0.000 1.050 12 V CA -0.401 61.951 62.300 0.087 0.000 0.981 12 V CB 1.160 33.005 31.823 0.037 0.000 0.990 12 V HN 0.206 nan 8.190 nan 0.000 0.474 13 Y N 5.991 126.276 120.300 -0.024 0.000 2.331 13 Y HA 0.652 5.202 4.550 -0.000 0.000 0.326 13 Y C -0.136 175.739 175.900 -0.041 0.000 1.020 13 Y CA -1.059 57.021 58.100 -0.034 0.000 1.136 13 Y CB 1.109 39.544 38.460 -0.041 0.000 1.157 13 Y HN 0.720 nan 8.280 nan 0.000 0.444 14 R N 4.104 124.263 120.500 -0.569 0.000 2.740 14 R HA 0.589 4.929 4.340 -0.000 0.000 0.282 14 R C -1.653 174.221 176.300 -0.710 0.000 0.969 14 R CA -1.045 54.728 56.100 -0.545 0.000 0.918 14 R CB 1.975 32.127 30.300 -0.247 0.000 1.175 14 R HN 0.631 nan 8.270 nan 0.000 0.464 15 N N 1.380 119.794 118.700 -0.476 0.000 2.621 15 N HA 0.075 4.815 4.740 -0.000 0.000 0.271 15 N C -0.794 174.686 175.510 -0.050 0.000 1.181 15 N CA -0.166 52.744 53.050 -0.232 0.000 0.805 15 N CB 1.404 39.831 38.487 -0.100 0.000 1.351 15 N HN 0.557 nan 8.380 nan 0.000 0.539 16 D N 0.504 120.879 120.400 -0.042 0.000 2.178 16 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 16 D C 1.280 177.605 176.300 0.043 0.000 0.974 16 D CA 1.123 55.121 54.000 -0.003 0.000 0.841 16 D CB 0.403 41.194 40.800 -0.015 0.000 0.953 16 D HN 0.397 nan 8.370 nan 0.000 0.478 17 S N 0.110 115.841 115.700 0.051 0.000 2.383 17 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 17 S C 1.617 176.277 174.600 0.100 0.000 1.026 17 S CA 0.269 58.501 58.200 0.054 0.000 0.981 17 S CB -0.213 63.007 63.200 0.033 0.000 0.818 17 S HN 0.201 nan 8.310 nan 0.000 0.472 18 F N 2.406 122.352 119.950 -0.005 0.000 2.186 18 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 18 F C 1.797 177.601 175.800 0.006 0.000 1.090 18 F CA 0.762 58.770 58.000 0.014 0.000 1.307 18 F CB -0.512 38.510 39.000 0.036 0.000 1.019 18 F HN 0.106 nan 8.300 nan 0.000 0.489 19 L N -0.379 121.003 121.223 0.265 0.000 2.042 19 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 19 L C 2.296 179.237 176.870 0.119 0.000 1.076 19 L CA 1.784 56.717 54.840 0.154 0.000 0.749 19 L CB -0.805 41.291 42.059 0.061 0.000 0.893 19 L HN 0.157 nan 8.230 nan 0.000 0.432 20 E N -0.122 120.131 120.200 0.088 0.000 2.072 20 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 20 E C 2.215 178.848 176.600 0.055 0.000 0.985 20 E CA 0.711 57.147 56.400 0.059 0.000 0.801 20 E CB -0.108 29.615 29.700 0.038 0.000 0.750 20 E HN 0.260 nan 8.360 nan 0.000 0.452 21 L N 1.328 122.570 121.223 0.032 0.000 2.021 21 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 21 L C 2.138 179.037 176.870 0.049 0.000 1.074 21 L CA 1.809 56.643 54.840 -0.010 0.000 0.760 21 L CB -0.664 41.303 42.059 -0.153 0.000 0.889 21 L HN 0.227 nan 8.230 nan 0.000 0.433 22 I N -0.087 120.546 120.570 0.104 0.000 2.163 22 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 22 I C 2.642 178.826 176.117 0.112 0.000 1.085 22 I CA 1.495 62.873 61.300 0.129 0.000 1.347 22 I CB -0.440 37.660 38.000 0.167 0.000 1.044 22 I HN 0.282 nan 8.210 nan 0.000 0.408 23 K N 0.570 121.026 120.400 0.093 0.000 2.113 23 K HA -0.306 4.014 4.320 -0.000 0.000 0.208 23 K C 1.677 178.342 176.600 0.108 0.000 1.047 23 K CA 2.325 58.662 56.287 0.083 0.000 0.928 23 K CB -0.183 32.355 32.500 0.062 0.000 0.716 23 K HN 0.290 nan 8.250 nan 0.000 0.446 24 D N -0.614 119.851 120.400 0.109 0.000 2.149 24 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 24 D C 1.659 178.081 176.300 0.204 0.000 0.972 24 D CA 1.173 55.250 54.000 0.128 0.000 0.835 24 D CB 0.068 40.916 40.800 0.080 0.000 0.966 24 D HN 0.290 nan 8.370 nan 0.000 0.476 25 A N -0.200 122.751 122.820 0.218 0.000 1.930 25 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 25 A C 2.403 180.232 177.584 0.409 0.000 1.175 25 A CA 1.309 53.552 52.037 0.344 0.000 0.627 25 A CB -0.729 18.505 19.000 0.391 0.000 0.815 25 A HN 0.212 nan 8.150 nan 0.000 0.443 26 V N -0.127 119.956 119.914 0.281 0.000 2.307 26 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 26 V C 3.312 179.576 176.094 0.282 0.000 1.045 26 V CA 2.456 64.906 62.300 0.249 0.000 1.024 26 V CB -1.352 30.550 31.823 0.133 0.000 0.651 26 V HN 0.718 nan 8.190 nan 0.000 0.449 27 R N -0.347 120.290 120.500 0.229 0.000 2.075 27 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 27 R C 2.108 178.540 176.300 0.221 0.000 1.126 27 R CA 1.942 58.161 56.100 0.198 0.000 0.963 27 R CB -1.588 28.799 30.300 0.145 0.000 0.858 27 R HN 0.582 nan 8.270 nan 0.000 0.435 28 F N 0.457 120.485 119.950 0.131 0.000 2.091 28 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 28 F C 2.038 177.904 175.800 0.110 0.000 1.103 28 F CA 1.976 60.031 58.000 0.091 0.000 1.228 28 F CB -0.616 38.425 39.000 0.068 0.000 0.984 28 F HN 0.265 nan 8.300 nan 0.000 0.477 29 F N 0.831 120.825 119.950 0.072 0.000 2.065 29 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 29 F C 2.620 178.357 175.800 -0.105 0.000 1.112 29 F CA 2.290 60.281 58.000 -0.016 0.000 1.212 29 F CB -0.982 38.117 39.000 0.165 0.000 0.975 29 F HN -0.069 nan 8.300 nan 0.000 0.476 30 S N -0.196 115.683 115.700 0.299 0.000 2.423 30 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 30 S C 1.947 176.516 174.600 -0.051 0.000 1.028 30 S CA 1.204 59.517 58.200 0.188 0.000 1.000 30 S CB -0.995 62.337 63.200 0.220 0.000 0.797 30 S HN 0.659 nan 8.310 nan 0.000 0.487 31 G N 0.763 109.441 108.800 -0.204 0.000 2.986 31 G HA2 0.133 4.093 3.960 -0.000 0.000 0.213 31 G HA3 0.133 4.093 3.960 -0.000 0.000 0.213 31 G C 0.520 175.176 174.900 -0.407 0.000 1.156 31 G CA 0.275 45.217 45.100 -0.264 0.000 0.763 31 G HN 0.562 nan 8.290 nan 0.000 0.547 32 T N 0.889 115.088 114.554 -0.592 0.000 2.898 32 T HA 0.422 4.772 4.350 -0.000 0.000 0.301 32 T C -2.466 171.942 174.700 -0.487 0.000 1.049 32 T CA -1.532 60.183 62.100 -0.642 0.000 1.095 32 T CB 1.537 69.908 68.868 -0.828 0.000 0.976 32 T HN -0.066 nan 8.240 nan 0.000 0.539 33 P HA 0.132 nan 4.420 nan 0.000 0.264 33 P C -0.218 176.817 177.300 -0.443 0.000 1.193 33 P CA -0.341 62.520 63.100 -0.398 0.000 0.763 33 P CB 0.253 31.737 31.700 -0.360 0.000 0.810 34 V N 5.017 124.656 119.914 -0.460 0.000 2.614 34 V HA 0.115 4.235 4.120 -0.000 0.000 0.291 34 V C 0.546 176.333 176.094 -0.511 0.000 1.049 34 V CA 0.338 62.343 62.300 -0.491 0.000 1.038 34 V CB -0.466 30.905 31.823 -0.754 0.000 0.980 34 V HN 0.617 nan 8.190 nan 0.000 0.481 35 H N 0.905 119.881 119.070 -0.155 0.000 2.894 35 H HA 0.521 5.076 4.556 -0.000 0.000 0.368 35 H C 0.268 175.589 175.328 -0.012 0.000 1.181 35 H CA -0.146 55.873 56.048 -0.049 0.000 1.146 35 H CB 1.714 31.513 29.762 0.062 0.000 1.839 35 H HN 0.797 nan 8.280 nan 0.000 0.557 36 S N 0.929 116.739 115.700 0.183 0.000 2.598 36 S HA 0.098 4.568 4.470 -0.000 0.000 0.256 36 S C -0.266 174.442 174.600 0.179 0.000 1.350 36 S CA -0.562 57.730 58.200 0.153 0.000 0.984 36 S CB 0.432 63.714 63.200 0.136 0.000 0.930 36 S HN 0.438 nan 8.310 nan 0.000 0.577 37 L N 2.077 123.407 121.223 0.179 0.000 2.316 37 L HA 0.645 4.985 4.340 -0.000 0.000 0.280 37 L C -2.493 174.444 176.870 0.111 0.000 1.006 37 L CA -1.984 52.951 54.840 0.157 0.000 0.836 37 L CB 1.357 43.535 42.059 0.199 0.000 1.221 37 L HN 0.594 nan 8.230 nan 0.000 0.418 38 P HA 0.506 nan 4.420 nan 0.000 0.281 38 P C -2.857 174.487 177.300 0.073 0.000 1.281 38 P CA -1.967 61.166 63.100 0.054 0.000 0.811 38 P CB -0.009 31.691 31.700 -0.001 0.000 1.154 39 P HA 0.063 nan 4.420 nan 0.000 0.268 39 P C -1.524 175.775 177.300 -0.001 0.000 1.208 39 P CA -0.714 62.404 63.100 0.031 0.000 0.777 39 P CB -0.803 30.927 31.700 0.049 0.000 0.875 40 P HA -0.061 nan 4.420 nan 0.000 0.228 40 P C -0.121 177.180 177.300 0.001 0.000 1.151 40 P CA 1.408 64.508 63.100 0.000 0.000 0.770 40 P CB 0.551 32.259 31.700 0.014 0.000 0.786 41 E N -1.097 119.106 120.200 0.006 0.000 2.367 41 E HA 0.431 4.781 4.350 -0.000 0.000 0.273 41 E C -0.487 176.161 176.600 0.080 0.000 0.903 41 E CA -0.979 55.446 56.400 0.040 0.000 0.764 41 E CB 2.245 31.976 29.700 0.052 0.000 1.252 41 E HN -0.167 nan 8.360 nan 0.000 0.446 42 R N 0.987 121.500 120.500 0.021 0.000 2.637 42 R HA 0.518 4.858 4.340 -0.000 0.000 0.269 42 R C -0.786 175.551 176.300 0.063 0.000 1.089 42 R CA 0.053 56.111 56.100 -0.069 0.000 1.177 42 R CB 0.444 30.678 30.300 -0.111 0.000 1.091 42 R HN 0.404 nan 8.270 nan 0.000 0.540 43 F N -2.525 117.373 119.950 -0.087 0.000 2.719 43 F HA 0.317 4.844 4.527 -0.000 0.000 0.309 43 F C -1.570 174.199 175.800 -0.052 0.000 1.138 43 F CA -1.282 56.683 58.000 -0.059 0.000 0.943 43 F CB 1.209 40.177 39.000 -0.054 0.000 1.304 43 F HN 0.293 nan 8.300 nan 0.000 0.445 44 Q N 1.284 121.214 119.800 0.216 0.000 2.235 44 Q HA 0.725 5.065 4.340 -0.000 0.000 0.250 44 Q C -0.070 176.071 176.000 0.235 0.000 0.909 44 Q CA -0.361 55.511 55.803 0.116 0.000 0.910 44 Q CB 1.896 30.683 28.738 0.081 0.000 1.223 44 Q HN 1.237 nan 8.270 nan 0.000 0.432 45 G N 0.095 108.986 108.800 0.151 0.000 2.353 45 G HA2 0.416 4.376 3.960 -0.000 0.000 0.308 45 G HA3 0.416 4.376 3.960 -0.000 0.000 0.308 45 G C -1.958 173.052 174.900 0.183 0.000 1.418 45 G CA -0.371 44.848 45.100 0.198 0.000 0.966 45 G HN 0.681 nan 8.290 nan 0.000 0.638 46 A N -0.965 121.982 122.820 0.211 0.000 2.356 46 A HA 1.176 5.496 4.320 -0.000 0.000 0.323 46 A C 0.613 178.404 177.584 0.346 0.000 1.119 46 A CA 0.412 52.590 52.037 0.234 0.000 0.790 46 A CB 1.719 20.831 19.000 0.186 0.000 1.273 46 A HN 2.741 nan 8.150 nan 0.000 0.452 47 G N -1.178 107.861 108.800 0.398 0.000 2.399 47 G HA2 0.518 4.478 3.960 -0.000 0.000 0.256 47 G HA3 0.518 4.478 3.960 -0.000 0.000 0.256 47 G C -1.601 173.604 174.900 0.509 0.000 1.236 47 G CA 0.226 45.675 45.100 0.582 0.000 0.914 47 G HN 1.352 nan 8.290 nan 0.000 0.482 48 V N 0.412 120.690 119.914 0.608 0.000 2.960 48 V HA 0.923 5.043 4.120 -0.000 0.000 0.315 48 V C -0.553 175.909 176.094 0.614 0.000 1.087 48 V CA -0.394 62.163 62.300 0.428 0.000 0.982 48 V CB 1.417 33.456 31.823 0.361 0.000 1.039 48 V HN 1.317 nan 8.190 nan 0.000 0.437 49 F N 0.467 120.656 119.950 0.399 0.000 2.711 49 F HA 0.997 5.524 4.527 -0.000 0.000 0.313 49 F C -0.593 175.392 175.800 0.309 0.000 1.141 49 F CA -1.214 57.076 58.000 0.485 0.000 0.941 49 F CB 1.465 40.700 39.000 0.392 0.000 1.349 49 F HN 0.716 nan 8.300 nan 0.000 0.464 50 A N 1.870 125.073 122.820 0.638 0.000 2.486 50 A HA 0.816 5.136 4.320 -0.000 0.000 0.300 50 A C -2.286 175.392 177.584 0.157 0.000 1.048 50 A CA -0.705 51.449 52.037 0.195 0.000 0.696 50 A CB 1.635 20.673 19.000 0.063 0.000 1.278 50 A HN 0.717 nan 8.150 nan 0.000 0.405 51 L N 1.396 122.610 121.223 -0.015 0.000 2.334 51 L HA 0.662 5.002 4.340 -0.000 0.000 0.276 51 L C -1.055 175.639 176.870 -0.294 0.000 1.014 51 L CA -0.300 54.559 54.840 0.031 0.000 0.815 51 L CB 1.095 43.283 42.059 0.215 0.000 1.268 51 L HN 0.662 nan 8.230 nan 0.000 0.428 52 Y N 1.775 122.143 120.300 0.113 0.000 2.446 52 Y HA 0.487 5.037 4.550 -0.000 0.000 0.345 52 Y C -0.878 174.951 175.900 -0.118 0.000 0.984 52 Y CA -0.662 57.437 58.100 -0.002 0.000 1.058 52 Y CB 1.788 40.339 38.460 0.153 0.000 1.220 52 Y HN 0.414 nan 8.280 nan 0.000 0.455 53 Y N 1.489 121.565 120.300 -0.373 0.000 2.352 53 Y HA 0.408 4.958 4.550 -0.000 0.000 0.339 53 Y C 0.568 176.283 175.900 -0.308 0.000 0.992 53 Y CA -1.065 56.641 58.100 -0.657 0.000 1.100 53 Y CB 1.749 39.653 38.460 -0.928 0.000 1.192 53 Y HN 0.717 nan 8.280 nan 0.000 0.458 54 T N 0.738 114.795 114.554 -0.827 0.000 3.091 54 T HA 0.393 4.742 4.350 -0.000 0.000 0.277 54 T C 0.708 174.887 174.700 -0.867 0.000 0.996 54 T CA 0.107 61.843 62.100 -0.606 0.000 0.897 54 T CB -0.107 68.554 68.868 -0.346 0.000 1.109 54 T HN 0.734 nan 8.240 nan 0.000 0.534 55 G N 0.145 107.991 108.800 -1.591 0.000 2.535 55 G HA2 0.407 4.367 3.960 -0.000 0.000 0.282 55 G HA3 0.407 4.367 3.960 -0.000 0.000 0.282 55 G C 0.057 174.635 174.900 -0.537 0.000 1.350 55 G CA -0.552 43.960 45.100 -0.979 0.000 1.039 55 G HN 0.494 nan 8.290 nan 0.000 0.509 56 H N -1.447 117.715 119.070 0.153 0.000 2.785 56 H HA 0.089 4.645 4.556 -0.000 0.000 0.268 56 H C -0.403 175.084 175.328 0.266 0.000 1.153 56 H CA -0.674 55.484 56.048 0.184 0.000 1.111 56 H CB 0.228 30.039 29.762 0.081 0.000 1.633 56 H HN 0.430 nan 8.280 nan 0.000 0.576 57 Y N 3.699 124.222 120.300 0.372 0.000 2.895 57 Y HA -0.187 4.363 4.550 -0.000 0.000 0.334 57 Y C 1.736 177.716 175.900 0.132 0.000 1.261 57 Y CA 0.219 58.451 58.100 0.220 0.000 1.560 57 Y CB 0.880 39.450 38.460 0.183 0.000 1.253 57 Y HN 0.159 nan 8.280 nan 0.000 0.582 58 S N 5.143 120.538 115.700 -0.507 0.000 2.369 58 S HA -0.315 4.155 4.470 -0.000 0.000 0.225 58 S C 1.785 176.159 174.600 -0.377 0.000 1.043 58 S CA 2.054 60.028 58.200 -0.377 0.000 1.074 58 S CB -0.912 62.066 63.200 -0.369 0.000 0.962 58 S HN 0.802 nan 8.310 nan 0.000 0.433 59 L N -0.897 119.931 121.223 -0.659 0.000 2.265 59 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 59 L C 1.616 178.535 176.870 0.082 0.000 1.117 59 L CA 0.991 55.651 54.840 -0.300 0.000 0.782 59 L CB -0.565 41.280 42.059 -0.357 0.000 0.914 59 L HN 0.348 nan 8.230 nan 0.000 0.441 60 Y N -1.864 118.478 120.300 0.069 0.000 2.584 60 Y HA 0.090 4.640 4.550 -0.000 0.000 0.254 60 Y C 1.651 177.665 175.900 0.190 0.000 1.177 60 Y CA -1.029 57.236 58.100 0.275 0.000 1.216 60 Y CB -0.508 38.215 38.460 0.438 0.000 1.172 60 Y HN 0.076 nan 8.280 nan 0.000 0.529 61 D N 0.871 121.352 120.400 0.135 0.000 2.263 61 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 61 D C 1.856 178.136 176.300 -0.033 0.000 0.971 61 D CA 0.978 55.038 54.000 0.099 0.000 0.867 61 D CB 0.335 41.168 40.800 0.055 0.000 0.929 61 D HN 0.212 nan 8.370 nan 0.000 0.492 62 E N -1.251 118.779 120.200 -0.284 0.000 2.268 62 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 62 E C 1.332 177.796 176.600 -0.227 0.000 0.995 62 E CA 0.724 56.869 56.400 -0.426 0.000 0.836 62 E CB -0.256 28.817 29.700 -1.044 0.000 0.763 62 E HN 0.434 nan 8.360 nan 0.000 0.491 63 Y N 0.027 120.335 120.300 0.014 0.000 2.242 63 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 63 Y C 2.641 178.512 175.900 -0.049 0.000 1.137 63 Y CA 1.378 59.528 58.100 0.083 0.000 1.181 63 Y CB -0.777 37.802 38.460 0.198 0.000 0.989 63 Y HN 0.147 nan 8.280 nan 0.000 0.527 64 S N 0.189 115.904 115.700 0.026 0.000 2.440 64 S HA -0.257 4.213 4.470 -0.000 0.000 0.238 64 S C 2.035 176.591 174.600 -0.073 0.000 1.010 64 S CA 1.420 59.532 58.200 -0.147 0.000 0.972 64 S CB -0.325 62.663 63.200 -0.354 0.000 0.774 64 S HN 0.529 nan 8.310 nan 0.000 0.501 65 R N 0.581 121.061 120.500 -0.033 0.000 2.087 65 R HA 0.331 4.671 4.340 -0.000 0.000 0.216 65 R C 2.280 178.568 176.300 -0.020 0.000 1.114 65 R CA 0.868 56.950 56.100 -0.030 0.000 1.002 65 R CB -0.380 29.900 30.300 -0.033 0.000 0.903 65 R HN 0.455 nan 8.270 nan 0.000 0.445 66 I N 1.306 121.885 120.570 0.015 0.000 2.208 66 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 66 I C 0.644 176.775 176.117 0.023 0.000 1.097 66 I CA 1.604 62.935 61.300 0.053 0.000 1.363 66 I CB -0.176 37.907 38.000 0.139 0.000 1.051 66 I HN 0.294 nan 8.210 nan 0.000 0.413 67 N N -0.015 118.684 118.700 -0.001 0.000 2.320 67 N HA 0.055 4.795 4.740 -0.000 0.000 0.237 67 N C 1.372 176.737 175.510 -0.242 0.000 1.129 67 N CA -0.245 52.720 53.050 -0.142 0.000 0.854 67 N CB 0.312 38.713 38.487 -0.144 0.000 1.083 67 N HN 0.110 nan 8.380 nan 0.000 0.504 68 R N 1.345 121.752 120.500 -0.155 0.000 2.075 68 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 68 R C 1.265 177.457 176.300 -0.179 0.000 1.126 68 R CA 1.601 57.612 56.100 -0.148 0.000 0.963 68 R CB 0.225 30.475 30.300 -0.083 0.000 0.858 68 R HN 0.082 nan 8.270 nan 0.000 0.435 69 K N -1.763 118.534 120.400 -0.172 0.000 2.380 69 K HA 0.372 4.692 4.320 -0.000 0.000 0.198 69 K C -0.574 175.907 176.600 -0.197 0.000 1.070 69 K CA 0.415 56.611 56.287 -0.152 0.000 1.040 69 K CB 1.533 33.977 32.500 -0.093 0.000 0.903 69 K HN 0.167 nan 8.250 nan 0.000 0.549 70 A N 0.234 122.884 122.820 -0.283 0.000 2.608 70 A HA 0.462 4.782 4.320 -0.000 0.000 0.292 70 A C -1.809 175.522 177.584 -0.422 0.000 1.066 70 A CA -0.734 51.140 52.037 -0.272 0.000 0.676 70 A CB 0.446 19.376 19.000 -0.117 0.000 1.277 70 A HN 0.152 nan 8.150 nan 0.000 0.413 71 Y N 2.316 122.450 120.300 -0.277 0.000 2.667 71 Y HA 0.127 4.677 4.550 -0.000 0.000 0.340 71 Y C 1.309 177.002 175.900 -0.346 0.000 1.303 71 Y CA -0.172 57.620 58.100 -0.513 0.000 1.769 71 Y CB -0.052 37.867 38.460 -0.902 0.000 1.804 71 Y HN 0.727 nan 8.280 nan 0.000 0.451 72 N N 0.918 119.600 118.700 -0.029 0.000 2.182 72 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 72 N C -0.238 175.387 175.510 0.192 0.000 1.036 72 N CA 0.743 53.850 53.050 0.095 0.000 0.850 72 N CB 0.099 38.636 38.487 0.083 0.000 1.010 72 N HN 0.296 nan 8.380 nan 0.000 0.432 73 L N 2.840 124.223 121.223 0.267 0.000 2.298 73 L HA 0.484 4.823 4.340 -0.000 0.000 0.284 73 L C -2.515 174.491 176.870 0.227 0.000 1.013 73 L CA -2.237 52.759 54.840 0.261 0.000 0.824 73 L CB 1.336 43.614 42.059 0.364 0.000 1.221 73 L HN -0.014 nan 8.230 nan 0.000 0.418 74 P HA 0.125 nan 4.420 nan 0.000 0.272 74 P C 0.512 177.652 177.300 -0.267 0.000 1.230 74 P CA 0.021 62.855 63.100 -0.444 0.000 0.788 74 P CB 1.333 32.682 31.700 -0.586 0.000 0.949 75 I N 0.194 120.498 120.570 -0.443 0.000 3.854 75 I HA 0.184 4.354 4.170 -0.000 0.000 0.312 75 I C -0.385 175.501 176.117 -0.386 0.000 1.273 75 I CA 0.190 61.126 61.300 -0.607 0.000 1.298 75 I CB 0.322 37.631 38.000 -1.152 0.000 1.071 75 I HN 0.204 nan 8.210 nan 0.000 0.428 76 Y N -0.503 119.585 120.300 -0.353 0.000 2.558 76 Y HA 0.549 5.099 4.550 -0.000 0.000 0.333 76 Y C -1.621 174.204 175.900 -0.124 0.000 1.125 76 Y CA -1.110 56.924 58.100 -0.109 0.000 1.039 76 Y CB 1.521 40.034 38.460 0.090 0.000 1.331 76 Y HN -0.347 nan 8.280 nan 0.000 0.456 77 V N 4.061 123.511 119.914 -0.774 0.000 2.709 77 V HA 0.960 5.080 4.120 -0.000 0.000 0.308 77 V C -0.167 175.191 176.094 -1.227 0.000 1.062 77 V CA -0.039 61.780 62.300 -0.801 0.000 0.901 77 V CB 1.610 33.141 31.823 -0.487 0.000 1.003 77 V HN 1.053 nan 8.190 nan 0.000 0.425 78 G N 3.182 111.152 108.800 -1.382 0.000 2.682 78 G HA2 0.781 4.741 3.960 -0.000 0.000 0.290 78 G HA3 0.781 4.741 3.960 -0.000 0.000 0.290 78 G C -1.562 172.824 174.900 -0.857 0.000 1.425 78 G CA -0.723 43.712 45.100 -1.109 0.000 0.807 78 G HN 0.790 nan 8.290 nan 0.000 0.482 79 K N -1.485 118.784 120.400 -0.219 0.000 2.466 79 K HA 0.852 5.171 4.320 -0.000 0.000 0.260 79 K C -1.373 175.367 176.600 0.233 0.000 1.011 79 K CA -0.995 55.318 56.287 0.044 0.000 0.871 79 K CB 2.531 35.030 32.500 -0.002 0.000 1.404 79 K HN 1.191 nan 8.250 nan 0.000 0.450 80 A N 1.662 124.631 122.820 0.248 0.000 2.414 80 A HA 0.461 4.781 4.320 -0.000 0.000 0.286 80 A C -1.226 176.453 177.584 0.158 0.000 1.073 80 A CA -0.738 51.421 52.037 0.203 0.000 0.727 80 A CB 1.526 20.656 19.000 0.216 0.000 1.215 80 A HN 0.374 nan 8.150 nan 0.000 0.430 81 V N 4.868 124.848 119.914 0.109 0.000 2.686 81 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 81 V C -1.017 175.125 176.094 0.080 0.000 1.057 81 V CA -1.079 61.273 62.300 0.087 0.000 1.012 81 V CB 1.766 33.620 31.823 0.053 0.000 1.006 81 V HN 0.867 nan 8.190 nan 0.000 0.477 82 P HA -0.034 nan 4.420 nan 0.000 0.221 82 P C 0.553 177.881 177.300 0.046 0.000 1.150 82 P CA 0.778 63.919 63.100 0.069 0.000 0.800 82 P CB 0.003 31.747 31.700 0.073 0.000 0.787 83 A N 0.571 123.415 122.820 0.040 0.000 2.573 83 A HA 0.239 4.559 4.320 -0.000 0.000 0.229 83 A C 0.978 178.574 177.584 0.020 0.000 1.216 83 A CA 1.225 53.279 52.037 0.028 0.000 1.085 83 A CB -1.509 17.505 19.000 0.022 0.000 0.956 83 A HN 0.644 nan 8.150 nan 0.000 0.465 84 G N -1.301 107.509 108.800 0.015 0.000 3.269 84 G HA2 0.303 4.263 3.960 -0.000 0.000 0.668 84 G HA3 0.303 4.263 3.960 -0.000 0.000 0.668 84 G C 0.184 175.091 174.900 0.012 0.000 1.100 84 G CA 0.863 45.973 45.100 0.016 0.000 0.940 84 G HN 2.726 nan 8.290 nan 0.000 0.438 85 W N 0.106 121.411 121.300 0.008 0.000 1.141 85 W HA 0.770 5.430 4.660 -0.000 0.000 0.154 85 W C 1.420 177.941 176.519 0.004 0.000 0.692 85 W CA 1.621 58.970 57.345 0.007 0.000 0.637 85 W CB -0.674 28.791 29.460 0.009 0.000 0.726 85 W HN 2.652 nan 8.180 nan 0.000 0.471 86 R N 0.004 120.506 120.500 0.003 0.000 3.301 86 R HA 0.280 4.620 4.340 -0.000 0.000 0.249 86 R C 1.190 177.491 176.300 0.000 0.000 0.964 86 R CA 2.811 58.912 56.100 0.000 0.000 0.653 86 R CB -2.880 27.419 30.300 -0.001 0.000 1.043 86 R HN 2.775 nan 8.270 nan 0.000 0.454 87 Q N -3.940 115.861 119.800 0.001 0.000 2.436 87 Q HA 0.376 4.716 4.340 -0.000 0.000 0.362 87 Q C 0.507 176.507 176.000 0.000 0.000 1.423 87 Q CA 2.095 57.898 55.803 0.001 0.000 1.014 87 Q CB -2.682 nan 28.738 nan 0.000 1.177 87 Q HN 2.897 nan 8.270 nan 0.000 0.324 88 S N -0.935 114.766 115.700 0.001 0.000 2.549 88 S HA 0.962 5.432 4.470 -0.000 0.000 0.280 88 S C 1.010 175.611 174.600 0.002 0.000 1.109 88 S CA 0.509 58.710 58.200 0.001 0.000 0.905 88 S CB 0.903 nan 63.200 nan 0.000 1.081 88 S HN 2.163 nan 8.310 nan 0.000 0.477 89 R N 0.925 121.426 120.500 0.001 0.000 2.417 89 R HA 0.352 4.692 4.340 -0.000 0.000 0.220 89 R C 0.814 177.115 176.300 0.002 0.000 1.128 89 R CA 1.139 57.240 56.100 0.002 0.000 1.048 89 R CB -1.824 nan 30.300 nan 0.000 0.835 89 R HN 1.534 nan 8.270 nan 0.000 0.483 90 I N -2.101 118.470 120.570 0.003 0.000 7.202 90 I HA -0.178 3.992 4.170 -0.000 0.000 0.126 90 I C 0.095 176.213 176.117 0.002 0.000 1.836 90 I CA 0.499 61.801 61.300 0.003 0.000 2.038 90 I CB -2.160 35.843 38.000 0.005 0.000 3.612 90 I HN 0.433 nan 8.210 nan 0.000 0.169 91 S N 3.375 119.076 115.700 0.001 0.000 2.512 91 S HA 0.618 5.088 4.470 -0.000 0.000 0.291 91 S C 0.928 175.528 174.600 0.000 0.000 1.151 91 S CA 0.923 59.123 58.200 0.001 0.000 1.120 91 S CB 0.767 63.967 63.200 -0.000 0.000 1.029 91 S HN 1.387 nan 8.310 nan 0.000 0.485 92 D N -1.525 118.876 120.400 0.001 0.000 2.202 92 D HA -0.115 4.525 4.640 -0.000 0.000 0.165 92 D C 0.844 177.145 176.300 0.002 0.000 1.170 92 D CA 2.127 56.127 54.000 0.001 0.000 1.110 92 D CB -2.490 nan 40.800 nan 0.000 1.160 92 D HN 2.022 nan 8.370 nan 0.000 0.496 93 H N -2.070 117.001 119.070 0.002 0.000 2.581 93 H HA 0.895 5.451 4.556 -0.000 0.000 0.369 93 H C 1.832 177.163 175.328 0.006 0.000 1.351 93 H CA 2.267 58.317 56.048 0.004 0.000 1.434 93 H CB 0.290 nan 29.762 nan 0.000 1.558 93 H HN 2.219 nan 8.280 nan 0.000 0.608 94 E N -2.338 117.867 120.200 0.008 0.000 3.035 94 E HA 0.457 4.807 4.350 -0.000 0.000 0.340 94 E C 0.744 177.351 176.600 0.011 0.000 0.886 94 E CA 1.719 58.125 56.400 0.011 0.000 1.122 94 E CB -2.437 nan 29.700 nan 0.000 1.494 94 E HN 3.130 nan 8.360 nan 0.000 0.391 95 T N -3.776 110.784 114.554 0.010 0.000 2.891 95 T HA 0.952 5.302 4.350 -0.000 0.000 0.317 95 T C -0.136 174.567 174.700 0.005 0.000 1.838 95 T CA 0.902 63.007 62.100 0.009 0.000 1.018 95 T CB -0.330 nan 68.868 nan 0.000 1.941 95 T HN 2.006 nan 8.240 nan 0.000 0.534 96 R N 0.160 120.662 120.500 0.003 0.000 2.850 96 R HA 0.979 5.319 4.340 -0.000 0.000 0.266 96 R C -0.442 175.860 176.300 0.004 0.000 1.782 96 R CA 0.630 56.734 56.100 0.006 0.000 1.310 96 R CB -0.145 nan 30.300 nan 0.000 1.337 96 R HN 2.579 nan 8.270 nan 0.000 0.546 97 A N 0.328 123.151 122.820 0.005 0.000 2.594 97 A HA 0.815 5.135 4.320 -0.000 0.000 0.296 97 A C 0.384 177.973 177.584 0.007 0.000 1.056 97 A CA -0.253 51.790 52.037 0.010 0.000 0.693 97 A CB 1.045 20.057 19.000 0.020 0.000 1.278 97 A HN 1.849 nan 8.150 nan 0.000 0.408 98 G N 0.746 109.550 108.800 0.007 0.000 2.349 98 G HA2 0.440 4.399 3.960 -0.000 0.000 0.232 98 G HA3 0.440 4.399 3.960 -0.000 0.000 0.232 98 G C 0.597 175.489 174.900 -0.012 0.000 1.240 98 G CA 0.686 45.784 45.100 -0.004 0.000 0.870 98 G HN 2.018 nan 8.290 nan 0.000 0.528 99 S N 0.435 116.101 115.700 -0.056 0.000 2.422 99 S HA 0.210 4.680 4.470 -0.000 0.000 0.226 99 S C 0.975 175.476 174.600 -0.165 0.000 1.242 99 S CA -0.034 58.094 58.200 -0.120 0.000 1.231 99 S CB 0.824 63.921 63.200 -0.172 0.000 1.067 99 S HN 0.758 nan 8.310 nan 0.000 0.462 100 E N 0.904 121.059 120.200 -0.074 0.000 2.208 100 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 100 E C 1.619 178.194 176.600 -0.042 0.000 0.988 100 E CA 0.354 56.724 56.400 -0.050 0.000 0.828 100 E CB -0.448 29.256 29.700 0.006 0.000 0.763 100 E HN 0.548 nan 8.360 nan 0.000 0.478 101 L N 1.976 123.189 121.223 -0.016 0.000 2.005 101 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 101 L C 2.659 179.411 176.870 -0.196 0.000 1.072 101 L CA 2.158 57.022 54.840 0.040 0.000 0.744 101 L CB -1.031 41.158 42.059 0.217 0.000 0.895 101 L HN 0.184 nan 8.230 nan 0.000 0.433 102 S N -0.398 114.945 115.700 -0.596 0.000 2.359 102 S HA -0.282 4.188 4.470 -0.000 0.000 0.223 102 S C 1.819 176.145 174.600 -0.458 0.000 1.039 102 S CA 2.109 59.759 58.200 -0.918 0.000 1.042 102 S CB -0.648 61.665 63.200 -1.478 0.000 0.915 102 S HN 0.712 nan 8.310 nan 0.000 0.439 103 N N 0.821 119.321 118.700 -0.332 0.000 2.025 103 N HA -0.109 4.630 4.740 -0.000 0.000 0.194 103 N C 2.154 177.549 175.510 -0.191 0.000 1.044 103 N CA 1.722 54.638 53.050 -0.224 0.000 0.851 103 N CB -0.207 38.177 38.487 -0.173 0.000 1.036 103 N HN 0.375 nan 8.380 nan 0.000 0.422 104 R N 0.841 121.259 120.500 -0.138 0.000 2.096 104 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 104 R C 2.258 178.458 176.300 -0.167 0.000 1.139 104 R CA 1.194 57.221 56.100 -0.121 0.000 0.952 104 R CB -0.994 29.358 30.300 0.086 0.000 0.854 104 R HN 0.369 nan 8.270 nan 0.000 0.436 105 I N 0.775 121.213 120.570 -0.220 0.000 2.194 105 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 105 I C 2.626 178.658 176.117 -0.142 0.000 1.093 105 I CA 1.547 62.678 61.300 -0.282 0.000 1.355 105 I CB -0.286 37.528 38.000 -0.310 0.000 1.046 105 I HN 0.175 nan 8.210 nan 0.000 0.413 106 R N 0.319 120.723 120.500 -0.161 0.000 2.081 106 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 106 R C 2.322 178.551 176.300 -0.119 0.000 1.131 106 R CA 1.374 57.401 56.100 -0.122 0.000 0.960 106 R CB -0.373 29.844 30.300 -0.139 0.000 0.856 106 R HN 0.409 nan 8.270 nan 0.000 0.436 107 E N 0.465 120.552 120.200 -0.189 0.000 2.110 107 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 107 E C 1.543 177.990 176.600 -0.254 0.000 0.988 107 E CA 1.305 57.555 56.400 -0.249 0.000 0.804 107 E CB 0.010 29.498 29.700 -0.353 0.000 0.745 107 E HN 0.513 nan 8.360 nan 0.000 0.458 108 H N -0.472 118.525 119.070 -0.122 0.000 2.389 108 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 108 H C 2.106 177.462 175.328 0.047 0.000 1.081 108 H CA 1.314 57.315 56.048 -0.080 0.000 1.345 108 H CB -0.509 29.252 29.762 -0.002 0.000 1.393 108 H HN 0.354 nan 8.280 nan 0.000 0.520 109 G N 1.024 109.885 108.800 0.102 0.000 2.446 109 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 109 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 109 G C 1.897 176.816 174.900 0.032 0.000 1.168 109 G CA 0.339 45.467 45.100 0.046 0.000 0.771 109 G HN 0.311 nan 8.290 nan 0.000 0.551 110 R N 0.118 120.621 120.500 0.005 0.000 2.127 110 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 110 R C 2.329 178.649 176.300 0.033 0.000 1.134 110 R CA 1.262 57.364 56.100 0.004 0.000 0.975 110 R CB -0.255 30.029 30.300 -0.028 0.000 0.865 110 R HN 0.277 nan 8.270 nan 0.000 0.447 111 N N 0.691 119.423 118.700 0.053 0.000 2.216 111 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 111 N C 1.817 177.456 175.510 0.215 0.000 1.017 111 N CA 0.968 54.087 53.050 0.115 0.000 0.861 111 N CB -0.085 38.444 38.487 0.071 0.000 0.986 111 N HN 0.191 nan 8.380 nan 0.000 0.428 112 I N 1.002 121.685 120.570 0.188 0.000 2.252 112 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 112 I C 2.116 178.271 176.117 0.063 0.000 1.102 112 I CA 0.835 62.195 61.300 0.100 0.000 1.385 112 I CB -0.246 37.657 38.000 -0.162 0.000 1.064 112 I HN 0.035 nan 8.210 nan 0.000 0.414 113 A N 0.304 123.155 122.820 0.051 0.000 2.131 113 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 113 A C 2.211 179.820 177.584 0.042 0.000 1.158 113 A CA 1.554 53.619 52.037 0.046 0.000 0.665 113 A CB -0.425 18.597 19.000 0.037 0.000 0.795 113 A HN 0.372 nan 8.150 nan 0.000 0.460 114 K N -0.263 120.168 120.400 0.051 0.000 2.379 114 K HA 0.019 4.339 4.320 -0.000 0.000 0.194 114 K C 0.732 177.342 176.600 0.018 0.000 1.031 114 K CA 0.673 56.980 56.287 0.034 0.000 1.037 114 K CB 0.073 32.597 32.500 0.039 0.000 0.824 114 K HN 0.662 nan 8.250 nan 0.000 0.516 115 T N -1.376 113.191 114.554 0.022 0.000 2.868 115 T HA 0.046 4.396 4.350 -0.000 0.000 0.292 115 T C 1.197 175.878 174.700 -0.031 0.000 1.028 115 T CA -0.362 61.717 62.100 -0.035 0.000 1.059 115 T CB 1.608 70.416 68.868 -0.100 0.000 0.991 115 T HN 0.045 nan 8.240 nan 0.000 0.531 116 S N 0.448 116.117 115.700 -0.051 0.000 2.517 116 S HA 0.010 4.480 4.470 -0.000 0.000 0.214 116 S C 1.195 175.778 174.600 -0.028 0.000 0.991 116 S CA 0.100 58.284 58.200 -0.027 0.000 0.906 116 S CB -0.447 62.738 63.200 -0.025 0.000 0.789 116 S HN 0.890 nan 8.310 nan 0.000 0.513 117 N N 0.821 119.470 118.700 -0.086 0.000 2.171 117 N HA 0.283 5.023 4.740 -0.000 0.000 0.212 117 N C -0.321 175.064 175.510 -0.208 0.000 1.184 117 N CA -0.303 52.661 53.050 -0.143 0.000 0.888 117 N CB -0.093 38.257 38.487 -0.229 0.000 1.038 117 N HN 0.387 nan 8.380 nan 0.000 0.517 118 L N 0.178 121.343 121.223 -0.096 0.000 2.365 118 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 118 L C -0.918 176.083 176.870 0.219 0.000 1.000 118 L CA -0.908 53.992 54.840 0.099 0.000 0.819 118 L CB 2.132 44.254 42.059 0.106 0.000 1.284 118 L HN -0.048 nan 8.230 nan 0.000 0.418 119 D N 2.178 122.792 120.400 0.356 0.000 2.280 119 D HA 0.140 4.780 4.640 -0.000 0.000 0.236 119 D C 0.617 177.168 176.300 0.419 0.000 1.082 119 D CA -0.432 53.746 54.000 0.297 0.000 0.834 119 D CB 2.064 43.003 40.800 0.231 0.000 1.100 119 D HN 0.349 nan 8.370 nan 0.000 0.486 120 L N 4.150 125.544 121.223 0.286 0.000 2.187 120 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 120 L C 2.185 179.253 176.870 0.330 0.000 1.100 120 L CA 1.460 56.472 54.840 0.286 0.000 0.765 120 L CB -0.275 41.867 42.059 0.138 0.000 0.904 120 L HN 0.592 nan 8.230 nan 0.000 0.437 121 C N -0.465 118.978 119.300 0.238 0.000 2.403 121 C HA -0.155 4.305 4.460 -0.000 0.000 0.282 121 C C 1.838 176.930 174.990 0.169 0.000 1.297 121 C CA 0.763 59.888 59.018 0.177 0.000 1.785 121 C CB -1.177 26.638 27.740 0.126 0.000 1.963 121 C HN 0.532 nan 8.230 nan 0.000 0.507 122 D N -0.886 119.641 120.400 0.213 0.000 2.325 122 D HA 0.199 4.839 4.640 -0.000 0.000 0.225 122 D C -0.013 176.156 176.300 -0.218 0.000 1.096 122 D CA 0.371 54.331 54.000 -0.067 0.000 0.844 122 D CB 0.077 40.753 40.800 -0.206 0.000 0.925 122 D HN 0.398 nan 8.370 nan 0.000 0.513 123 F N 0.053 120.077 119.950 0.123 0.000 2.538 123 F HA 0.408 4.935 4.527 -0.000 0.000 0.325 123 F C 0.712 176.596 175.800 0.140 0.000 1.066 123 F CA -0.578 57.515 58.000 0.155 0.000 0.946 123 F CB 1.881 40.983 39.000 0.169 0.000 1.199 123 F HN -0.410 nan 8.300 nan 0.000 0.473 124 S N 0.117 116.020 115.700 0.338 0.000 2.661 124 S HA 0.761 5.231 4.470 -0.000 0.000 0.285 124 S C -1.399 173.385 174.600 0.307 0.000 1.138 124 S CA -0.817 57.508 58.200 0.209 0.000 0.855 124 S CB 1.939 65.117 63.200 -0.038 0.000 1.136 124 S HN 0.857 nan 8.310 nan 0.000 0.484 125 C N 0.537 119.986 119.300 0.248 0.000 2.994 125 C HA 0.834 5.294 4.460 -0.000 0.000 0.305 125 C C -0.887 174.285 174.990 0.304 0.000 1.251 125 C CA -0.924 58.304 59.018 0.350 0.000 1.478 125 C CB 0.983 28.919 27.740 0.327 0.000 1.922 125 C HN 0.955 nan 8.230 nan 0.000 0.472 126 R N 0.864 121.585 120.500 0.368 0.000 2.732 126 R HA 0.893 5.232 4.340 -0.000 0.000 0.278 126 R C -1.151 175.290 176.300 0.235 0.000 0.976 126 R CA -0.310 55.837 56.100 0.078 0.000 0.963 126 R CB 1.932 32.129 30.300 -0.172 0.000 1.150 126 R HN 0.853 nan 8.270 nan 0.000 0.478 127 F N -1.595 118.294 119.950 -0.101 0.000 2.654 127 F HA 0.646 5.173 4.527 -0.000 0.000 0.308 127 F C -1.710 174.074 175.800 -0.027 0.000 1.108 127 F CA -1.087 56.985 58.000 0.120 0.000 0.957 127 F CB 1.075 40.232 39.000 0.262 0.000 1.309 127 F HN 0.117 nan 8.300 nan 0.000 0.446 128 V N 3.408 123.565 119.914 0.405 0.000 2.656 128 V HA 0.497 4.617 4.120 -0.000 0.000 0.307 128 V C -0.396 175.833 176.094 0.225 0.000 1.051 128 V CA -0.794 61.620 62.300 0.190 0.000 0.893 128 V CB 2.070 34.029 31.823 0.226 0.000 0.999 128 V HN 0.767 nan 8.190 nan 0.000 0.426 129 I N 4.304 124.904 120.570 0.049 0.000 2.315 129 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 129 I C -0.948 175.032 176.117 -0.228 0.000 1.006 129 I CA 0.034 61.379 61.300 0.076 0.000 1.265 129 I CB 0.854 38.949 38.000 0.158 0.000 1.387 129 I HN 0.417 nan 8.210 nan 0.000 0.475 130 F N 5.163 125.217 119.950 0.173 0.000 2.411 130 F HA 0.419 4.946 4.527 -0.000 0.000 0.352 130 F C 0.567 176.420 175.800 0.089 0.000 1.123 130 F CA -0.599 57.467 58.000 0.109 0.000 1.044 130 F CB 0.888 39.950 39.000 0.104 0.000 1.135 130 F HN 0.412 nan 8.300 nan 0.000 0.461 131 E N 1.751 122.057 120.200 0.178 0.000 2.232 131 E HA 0.699 5.049 4.350 -0.000 0.000 0.264 131 E C 0.458 177.124 176.600 0.109 0.000 0.973 131 E CA -0.611 55.864 56.400 0.125 0.000 0.849 131 E CB 1.801 31.545 29.700 0.073 0.000 1.198 131 E HN 0.738 nan 8.360 nan 0.000 0.407 132 A N 1.052 123.922 122.820 0.084 0.000 5.481 132 A HA -0.333 3.987 4.320 -0.000 0.000 0.318 132 A C 1.604 179.227 177.584 0.066 0.000 1.837 132 A CA 1.961 54.036 52.037 0.063 0.000 0.717 132 A CB -2.256 16.771 19.000 0.045 0.000 1.349 132 A HN 0.704 nan 8.150 nan 0.000 0.388 133 T N 0.480 115.063 114.554 0.050 0.000 2.881 133 T HA 0.122 4.472 4.350 -0.000 0.000 0.270 133 T C 1.833 176.566 174.700 0.054 0.000 1.068 133 T CA 2.086 64.212 62.100 0.043 0.000 1.131 133 T CB -0.672 68.212 68.868 0.027 0.000 0.871 133 T HN 1.489 nan 8.240 nan 0.000 0.479 134 G N 1.489 110.336 108.800 0.078 0.000 2.534 134 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 134 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 134 G C 1.767 176.746 174.900 0.131 0.000 1.128 134 G CA 0.954 46.120 45.100 0.111 0.000 0.784 134 G HN 0.628 nan 8.290 nan 0.000 0.542 135 S N 1.200 116.980 115.700 0.134 0.000 2.442 135 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 135 S C 1.652 176.264 174.600 0.019 0.000 1.007 135 S CA 1.336 59.602 58.200 0.112 0.000 0.965 135 S CB -0.206 63.071 63.200 0.129 0.000 0.773 135 S HN 0.268 nan 8.310 nan 0.000 0.504 136 D N 1.632 122.047 120.400 0.024 0.000 2.254 136 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 136 D C 1.546 177.833 176.300 -0.021 0.000 0.998 136 D CA 1.276 55.284 54.000 0.014 0.000 0.885 136 D CB -0.381 40.444 40.800 0.042 0.000 0.915 136 D HN 0.462 nan 8.370 nan 0.000 0.460 137 M N -0.394 119.153 119.600 -0.088 0.000 2.595 137 M HA 0.072 4.552 4.480 -0.000 0.000 0.248 137 M C 1.620 177.715 176.300 -0.341 0.000 1.119 137 M CA 0.077 55.270 55.300 -0.177 0.000 1.079 137 M CB 0.299 32.726 32.600 -0.288 0.000 1.472 137 M HN 0.021 nan 8.290 nan 0.000 0.501 138 I N -0.929 119.449 120.570 -0.321 0.000 2.113 138 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 138 I C 2.369 178.363 176.117 -0.204 0.000 1.070 138 I CA 1.213 62.312 61.300 -0.335 0.000 1.332 138 I CB -0.684 37.251 38.000 -0.108 0.000 1.044 138 I HN 0.174 nan 8.210 nan 0.000 0.402 139 S N 0.366 115.993 115.700 -0.121 0.000 2.380 139 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 139 S C 2.033 176.572 174.600 -0.101 0.000 1.043 139 S CA 2.181 60.323 58.200 -0.095 0.000 1.038 139 S CB -0.477 62.684 63.200 -0.065 0.000 0.872 139 S HN 0.501 nan 8.310 nan 0.000 0.456 140 T N 1.788 116.283 114.554 -0.100 0.000 2.674 140 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 140 T C 1.940 176.588 174.700 -0.086 0.000 1.039 140 T CA 1.475 63.531 62.100 -0.073 0.000 1.150 140 T CB -0.544 68.307 68.868 -0.027 0.000 0.864 140 T HN 0.210 nan 8.240 nan 0.000 0.427 141 V N 1.469 121.304 119.914 -0.132 0.000 2.295 141 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 141 V C 2.552 178.573 176.094 -0.122 0.000 1.049 141 V CA 2.048 64.287 62.300 -0.101 0.000 1.024 141 V CB -0.675 31.084 31.823 -0.106 0.000 0.648 141 V HN 0.572 nan 8.190 nan 0.000 0.447 142 E N 0.456 120.569 120.200 -0.146 0.000 2.065 142 E HA -0.317 4.033 4.350 -0.000 0.000 0.201 142 E C 2.199 178.707 176.600 -0.154 0.000 1.016 142 E CA 1.943 58.238 56.400 -0.175 0.000 0.818 142 E CB -0.305 29.292 29.700 -0.172 0.000 0.749 142 E HN 0.556 nan 8.360 nan 0.000 0.453 143 A N 0.945 123.696 122.820 -0.115 0.000 1.933 143 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 143 A C 2.397 179.934 177.584 -0.079 0.000 1.175 143 A CA 1.880 53.863 52.037 -0.090 0.000 0.628 143 A CB -0.777 18.181 19.000 -0.070 0.000 0.814 143 A HN 0.458 nan 8.150 nan 0.000 0.444 144 A N -0.315 122.460 122.820 -0.074 0.000 1.933 144 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 144 A C 2.169 179.706 177.584 -0.080 0.000 1.175 144 A CA 1.499 53.498 52.037 -0.062 0.000 0.628 144 A CB -0.554 18.423 19.000 -0.039 0.000 0.814 144 A HN 0.472 nan 8.150 nan 0.000 0.444 145 L N -0.438 120.728 121.223 -0.094 0.000 2.027 145 L HA -0.141 4.198 4.340 -0.000 0.000 0.206 145 L C 2.405 179.276 176.870 0.002 0.000 1.074 145 L CA 1.166 55.971 54.840 -0.058 0.000 0.745 145 L CB -0.433 41.513 42.059 -0.188 0.000 0.898 145 L HN 0.368 nan 8.230 nan 0.000 0.433 146 I N -0.351 120.185 120.570 -0.057 0.000 2.454 146 I HA -0.294 3.876 4.170 -0.000 0.000 0.254 146 I C 2.620 178.729 176.117 -0.013 0.000 1.156 146 I CA 1.230 62.513 61.300 -0.029 0.000 1.433 146 I CB -0.402 37.557 38.000 -0.069 0.000 1.082 146 I HN 0.321 nan 8.210 nan 0.000 0.432 147 K N 1.546 121.917 120.400 -0.048 0.000 2.044 147 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 147 K C 2.166 178.718 176.600 -0.080 0.000 1.049 147 K CA 1.142 57.400 56.287 -0.049 0.000 0.945 147 K CB 0.047 32.515 32.500 -0.054 0.000 0.724 147 K HN 0.204 nan 8.250 nan 0.000 0.440 148 I N 0.115 120.587 120.570 -0.162 0.000 2.226 148 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 148 I C 1.524 177.413 176.117 -0.380 0.000 1.100 148 I CA 1.429 62.528 61.300 -0.335 0.000 1.374 148 I CB -0.068 37.608 38.000 -0.540 0.000 1.057 148 I HN 0.184 nan 8.210 nan 0.000 0.413 149 Y N -0.006 120.302 120.300 0.013 0.000 2.498 149 Y HA 0.201 4.751 4.550 -0.000 0.000 0.259 149 Y C 0.556 176.504 175.900 0.080 0.000 1.086 149 Y CA -0.675 57.453 58.100 0.047 0.000 1.287 149 Y CB 0.045 38.528 38.460 0.038 0.000 1.146 149 Y HN -0.087 nan 8.280 nan 0.000 0.523 150 K N 0.017 120.530 120.400 0.188 0.000 3.689 150 K HA -0.185 4.135 4.320 -0.000 0.000 0.276 150 K C -2.938 173.783 176.600 0.202 0.000 0.932 150 K CA -0.095 56.296 56.287 0.173 0.000 0.758 150 K CB -1.338 31.276 32.500 0.190 0.000 1.500 150 K HN 0.195 nan 8.250 nan 0.000 0.448 151 P HA -0.041 nan 4.420 nan 0.000 0.271 151 P C 0.861 178.146 177.300 -0.025 0.000 1.216 151 P CA -0.498 62.636 63.100 0.058 0.000 0.771 151 P CB 0.726 32.426 31.700 -0.001 0.000 0.864 152 L N 3.775 124.875 121.223 -0.205 0.000 1.997 152 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 152 L C 1.373 178.341 176.870 0.165 0.000 1.074 152 L CA 2.134 56.780 54.840 -0.323 0.000 0.763 152 L CB -1.046 40.823 42.059 -0.317 0.000 0.890 152 L HN 0.442 nan 8.230 nan 0.000 0.434 153 W N -0.341 120.985 121.300 0.043 0.000 2.595 153 W HA -0.030 4.630 4.660 -0.000 0.000 0.257 153 W C 2.411 179.079 176.519 0.247 0.000 1.267 153 W CA 0.450 57.901 57.345 0.176 0.000 1.300 153 W CB -1.141 28.401 29.460 0.137 0.000 1.120 153 W HN 0.317 nan 8.180 nan 0.000 0.618 154 N N -0.795 118.144 118.700 0.398 0.000 2.336 154 N HA -0.066 4.674 4.740 -0.000 0.000 0.177 154 N C 1.623 177.228 175.510 0.158 0.000 1.018 154 N CA 2.135 55.332 53.050 0.245 0.000 0.878 154 N CB -0.261 38.280 38.487 0.090 0.000 0.997 154 N HN 0.198 nan 8.380 nan 0.000 0.433 155 T N -3.407 111.220 114.554 0.121 0.000 2.975 155 T HA 0.283 4.633 4.350 -0.000 0.000 0.257 155 T C 1.491 176.240 174.700 0.081 0.000 1.003 155 T CA -0.035 62.118 62.100 0.088 0.000 0.932 155 T CB 0.243 69.158 68.868 0.079 0.000 1.087 155 T HN -0.125 nan 8.240 nan 0.000 0.512 156 V N -0.047 119.913 119.914 0.076 0.000 3.159 156 V HA 0.396 4.516 4.120 -0.000 0.000 0.234 156 V C 0.488 176.663 176.094 0.136 0.000 1.313 156 V CA -0.157 62.188 62.300 0.075 0.000 1.271 156 V CB 1.137 32.949 31.823 -0.019 0.000 1.053 156 V HN 0.290 nan 8.190 nan 0.000 0.476 157 V N 2.231 122.267 119.914 0.204 0.000 2.320 157 V HA 0.376 4.496 4.120 -0.000 0.000 0.257 157 V C -0.852 175.397 176.094 0.258 0.000 0.996 157 V CA -0.774 61.669 62.300 0.238 0.000 0.928 157 V CB 0.481 32.482 31.823 0.298 0.000 1.169 157 V HN 0.343 nan 8.190 nan 0.000 0.475 158 D N 2.596 123.122 120.400 0.210 0.000 2.563 158 D HA 0.317 4.957 4.640 -0.000 0.000 0.229 158 D C 1.318 177.737 176.300 0.198 0.000 1.159 158 D CA 2.190 56.304 54.000 0.190 0.000 0.869 158 D CB 0.991 41.882 40.800 0.152 0.000 1.203 158 D HN 0.742 nan 8.370 nan 0.000 0.478 159 G N 0.753 109.636 108.800 0.138 0.000 2.367 159 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.181 159 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.181 159 G C 0.848 175.741 174.900 -0.012 0.000 1.000 159 G CA 0.038 45.218 45.100 0.134 0.000 0.693 159 G HN 0.426 nan 8.290 nan 0.000 0.480 160 F N 2.804 122.433 119.950 -0.534 0.000 2.250 160 F HA 0.111 4.638 4.527 -0.000 0.000 0.301 160 F C 2.229 177.749 175.800 -0.467 0.000 1.077 160 F CA 2.407 59.758 58.000 -1.081 0.000 1.348 160 F CB -0.381 37.600 39.000 -1.699 0.000 1.040 160 F HN 0.173 nan 8.300 nan 0.000 0.509 161 G N -0.241 108.423 108.800 -0.228 0.000 2.559 161 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 161 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 161 G C 0.325 175.161 174.900 -0.106 0.000 1.126 161 G CA -0.051 45.012 45.100 -0.063 0.000 0.778 161 G HN 0.401 nan 8.290 nan 0.000 0.543 162 N N 0.190 118.854 118.700 -0.061 0.000 2.458 162 N HA 0.285 5.025 4.740 -0.000 0.000 0.270 162 N C 0.013 175.515 175.510 -0.013 0.000 1.102 162 N CA -0.287 52.739 53.050 -0.040 0.000 0.967 162 N CB 0.715 39.266 38.487 0.107 0.000 1.078 162 N HN 0.395 nan 8.380 nan 0.000 0.471 163 H N 0.203 119.146 119.070 -0.212 0.000 2.430 163 H HA 0.092 4.648 4.556 -0.000 0.000 0.359 163 H C 0.341 175.205 175.328 -0.773 0.000 1.672 163 H CA -0.510 55.343 56.048 -0.326 0.000 1.445 163 H CB 0.621 30.224 29.762 -0.265 0.000 1.642 163 H HN 0.376 nan 8.280 nan 0.000 0.593 164 T N 2.774 116.852 114.554 -0.794 0.000 2.829 164 T HA -0.044 4.306 4.350 -0.000 0.000 0.293 164 T C -1.427 172.806 174.700 -0.777 0.000 0.970 164 T CA -0.983 60.292 62.100 -1.376 0.000 1.168 164 T CB 0.534 68.967 68.868 -0.725 0.000 0.911 164 T HN 0.490 nan 8.240 nan 0.000 0.535 165 P HA 0.018 nan 4.420 nan 0.000 0.217 165 P C 0.782 177.968 177.300 -0.191 0.000 1.148 165 P CA 1.252 64.152 63.100 -0.332 0.000 0.828 165 P CB -0.161 31.428 31.700 -0.186 0.000 0.783 166 G N -1.326 107.369 108.800 -0.175 0.000 2.690 166 G HA2 0.120 4.080 3.960 -0.000 0.000 0.686 166 G HA3 0.120 4.080 3.960 -0.000 0.000 0.686 166 G C -0.088 174.833 174.900 0.036 0.000 1.277 166 G CA -0.775 44.286 45.100 -0.066 0.000 0.799 166 G HN 0.331 nan 8.290 nan 0.000 0.613 167 A N 0.040 122.892 122.820 0.053 0.000 2.615 167 A HA 0.588 4.908 4.320 -0.000 0.000 0.230 167 A C 2.335 179.996 177.584 0.128 0.000 1.062 167 A CA 2.746 54.845 52.037 0.102 0.000 0.758 167 A CB -0.254 18.774 19.000 0.047 0.000 0.995 167 A HN 3.059 nan 8.150 nan 0.000 0.511 168 G N 0.736 109.673 108.800 0.229 0.000 2.253 168 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 168 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 168 G C 0.763 175.706 174.900 0.072 0.000 0.998 168 G CA 0.789 45.976 45.100 0.145 0.000 0.621 168 G HN 0.943 nan 8.290 nan 0.000 0.524 169 R N -0.347 120.198 120.500 0.075 0.000 2.590 169 R HA 0.290 4.630 4.340 -0.000 0.000 0.410 169 R C 1.818 178.101 176.300 -0.028 0.000 1.010 169 R CA 0.310 56.391 56.100 -0.031 0.000 1.155 169 R CB -0.147 30.131 30.300 -0.036 0.000 1.455 169 R HN 0.528 nan 8.270 nan 0.000 0.567 170 F N -0.585 119.382 119.950 0.029 0.000 2.408 170 F HA 0.097 4.623 4.527 -0.000 0.000 0.300 170 F C 1.678 177.517 175.800 0.064 0.000 1.090 170 F CA 0.745 58.779 58.000 0.057 0.000 1.427 170 F CB -0.093 38.938 39.000 0.051 0.000 1.070 170 F HN -0.128 nan 8.300 nan 0.000 0.549 171 A N 0.648 123.037 122.820 -0.718 0.000 2.218 171 A HA 0.083 4.403 4.320 -0.000 0.000 0.209 171 A C 1.198 178.669 177.584 -0.189 0.000 1.168 171 A CA -0.102 51.585 52.037 -0.583 0.000 0.804 171 A CB -0.712 17.823 19.000 -0.776 0.000 0.834 171 A HN 0.657 nan 8.150 nan 0.000 0.482 172 Q N -0.586 119.153 119.800 -0.103 0.000 2.368 172 Q HA 0.626 4.966 4.340 -0.000 0.000 0.237 172 Q C 0.003 176.042 176.000 0.065 0.000 0.987 172 Q CA -0.259 55.537 55.803 -0.012 0.000 0.896 172 Q CB 0.722 29.461 28.738 0.002 0.000 1.241 172 Q HN 0.210 nan 8.270 nan 0.000 0.485 173 A N 2.055 124.922 122.820 0.079 0.000 2.409 173 A HA 0.227 4.547 4.320 -0.000 0.000 0.262 173 A C 0.002 177.685 177.584 0.165 0.000 1.113 173 A CA -0.671 51.442 52.037 0.127 0.000 0.790 173 A CB 0.210 19.276 19.000 0.109 0.000 1.046 173 A HN 0.770 nan 8.150 nan 0.000 0.496 174 K N 2.332 122.846 120.400 0.190 0.000 2.485 174 K HA 0.177 4.497 4.320 -0.000 0.000 0.277 174 K C 0.345 177.024 176.600 0.132 0.000 0.990 174 K CA 0.449 56.826 56.287 0.150 0.000 0.994 174 K CB 0.356 32.884 32.500 0.046 0.000 0.906 174 K HN 0.721 nan 8.250 nan 0.000 0.488 175 S N 1.812 117.600 115.700 0.148 0.000 2.608 175 S HA 0.015 4.485 4.470 -0.000 0.000 0.261 175 S C 0.417 175.081 174.600 0.107 0.000 1.314 175 S CA -0.244 58.047 58.200 0.151 0.000 0.992 175 S CB 0.988 64.310 63.200 0.202 0.000 0.935 175 S HN 0.676 nan 8.310 nan 0.000 0.564 176 D N 0.146 120.617 120.400 0.119 0.000 2.178 176 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 176 D C 1.287 177.607 176.300 0.032 0.000 0.980 176 D CA 0.978 55.023 54.000 0.075 0.000 0.842 176 D CB -0.349 40.512 40.800 0.102 0.000 0.948 176 D HN 0.793 nan 8.370 nan 0.000 0.472 177 W N 1.993 123.247 121.300 -0.076 0.000 2.355 177 W HA -0.137 4.523 4.660 -0.000 0.000 0.309 177 W C 1.724 178.161 176.519 -0.136 0.000 1.206 177 W CA 1.288 58.550 57.345 -0.139 0.000 1.284 177 W CB 0.036 29.384 29.460 -0.187 0.000 1.145 177 W HN -0.130 nan 8.180 nan 0.000 0.502 178 D N -0.275 120.205 120.400 0.134 0.000 2.178 178 D HA -0.192 4.448 4.640 -0.000 0.000 0.202 178 D C 2.269 178.432 176.300 -0.228 0.000 0.974 178 D CA 1.803 55.776 54.000 -0.045 0.000 0.841 178 D CB -0.634 40.129 40.800 -0.061 0.000 0.953 178 D HN 0.298 nan 8.370 nan 0.000 0.478 179 V N 1.552 121.331 119.914 -0.224 0.000 2.548 179 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 179 V C 2.102 178.012 176.094 -0.306 0.000 1.055 179 V CA 1.179 63.312 62.300 -0.278 0.000 1.065 179 V CB -0.482 31.180 31.823 -0.268 0.000 0.681 179 V HN 0.256 nan 8.190 nan 0.000 0.462 180 I N -2.553 117.758 120.570 -0.433 0.000 3.603 180 I HA 0.233 4.403 4.170 -0.000 0.000 0.297 180 I C 0.982 176.599 176.117 -0.833 0.000 1.269 180 I CA 0.622 61.575 61.300 -0.579 0.000 1.361 180 I CB -0.283 37.380 38.000 -0.562 0.000 1.063 180 I HN 0.254 nan 8.210 nan 0.000 0.448 181 H N 2.615 121.301 119.070 -0.640 0.000 2.386 181 H HA 0.461 5.017 4.556 -0.000 0.000 0.232 181 H C -2.528 172.481 175.328 -0.532 0.000 1.416 181 H CA -2.238 53.347 56.048 -0.772 0.000 1.285 181 H CB -0.121 28.706 29.762 -1.558 0.000 1.625 181 H HN 0.228 nan 8.280 nan 0.000 0.521 182 P HA 0.231 nan 4.420 nan 0.000 0.270 182 P C 0.629 177.849 177.300 -0.134 0.000 1.223 182 P CA -0.090 62.900 63.100 -0.184 0.000 0.785 182 P CB 1.208 32.816 31.700 -0.153 0.000 0.923 183 G N 0.960 109.698 108.800 -0.102 0.000 2.744 183 G HA2 0.432 4.392 3.960 -0.000 0.000 0.286 183 G HA3 0.432 4.392 3.960 -0.000 0.000 0.286 183 G C -0.890 173.928 174.900 -0.137 0.000 1.497 183 G CA -0.743 44.277 45.100 -0.133 0.000 1.070 183 G HN 0.256 nan 8.290 nan 0.000 0.539 184 R N 2.099 122.466 120.500 -0.222 0.000 2.401 184 R HA 0.208 4.548 4.340 -0.000 0.000 0.299 184 R C 0.725 176.796 176.300 -0.381 0.000 1.064 184 R CA -0.378 55.526 56.100 -0.326 0.000 1.000 184 R CB 1.058 30.987 30.300 -0.618 0.000 0.973 184 R HN 0.548 nan 8.270 nan 0.000 0.438 185 E N 3.552 123.650 120.200 -0.170 0.000 2.171 185 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 185 E C 1.455 178.039 176.600 -0.027 0.000 0.997 185 E CA 1.688 58.046 56.400 -0.070 0.000 0.810 185 E CB -0.417 29.291 29.700 0.013 0.000 0.738 185 E HN 0.792 nan 8.360 nan 0.000 0.467 186 W N 0.917 122.235 121.300 0.030 0.000 2.363 186 W HA 0.076 4.736 4.660 -0.000 0.000 0.296 186 W C 1.961 178.511 176.519 0.051 0.000 1.212 186 W CA 0.735 58.102 57.345 0.037 0.000 1.260 186 W CB -0.981 28.499 29.460 0.033 0.000 1.131 186 W HN 0.113 nan 8.180 nan 0.000 0.530 187 A N 1.612 124.200 122.820 -0.387 0.000 2.084 187 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 187 A C 1.796 179.364 177.584 -0.025 0.000 1.161 187 A CA 2.043 53.927 52.037 -0.255 0.000 0.653 187 A CB -0.836 17.833 19.000 -0.552 0.000 0.802 187 A HN 0.495 nan 8.150 nan 0.000 0.457 188 E N -0.847 119.342 120.200 -0.018 0.000 2.489 188 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 188 E C 1.292 177.941 176.600 0.082 0.000 1.057 188 E CA 0.272 56.685 56.400 0.020 0.000 0.866 188 E CB 0.157 29.851 29.700 -0.010 0.000 0.916 188 E HN 0.567 nan 8.360 nan 0.000 0.500 189 K N -0.285 120.198 120.400 0.138 0.000 2.374 189 K HA 0.153 4.472 4.320 -0.000 0.000 0.196 189 K C -0.135 176.607 176.600 0.236 0.000 1.023 189 K CA -0.146 56.238 56.287 0.163 0.000 1.103 189 K CB 0.506 33.104 32.500 0.163 0.000 0.848 189 K HN 0.047 nan 8.250 nan 0.000 0.528 190 C N 2.424 121.867 119.300 0.239 0.000 2.627 190 C HA 0.040 4.500 4.460 -0.000 0.000 0.404 190 C C 2.055 177.171 174.990 0.211 0.000 1.340 190 C CA -0.188 58.975 59.018 0.242 0.000 1.758 190 C CB -0.008 27.873 27.740 0.234 0.000 2.501 190 C HN 0.530 nan 8.230 nan 0.000 0.588 191 T N 0.656 115.340 114.554 0.217 0.000 3.037 191 T HA 0.154 4.504 4.350 -0.000 0.000 0.252 191 T C 1.053 175.821 174.700 0.113 0.000 1.073 191 T CA 0.525 62.733 62.100 0.181 0.000 1.091 191 T CB -0.076 68.936 68.868 0.241 0.000 0.935 191 T HN 0.775 nan 8.240 nan 0.000 0.488 192 G N 1.619 110.470 108.800 0.086 0.000 2.732 192 G HA2 0.395 4.354 3.960 -0.000 0.000 0.244 192 G HA3 0.395 4.354 3.960 -0.000 0.000 0.244 192 G C -0.229 174.697 174.900 0.043 0.000 1.226 192 G CA -0.507 44.621 45.100 0.047 0.000 0.860 192 G HN 0.395 nan 8.290 nan 0.000 0.583 193 V N 2.330 122.239 119.914 -0.008 0.000 2.421 193 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 193 V C 0.451 176.523 176.094 -0.036 0.000 1.031 193 V CA -0.257 61.993 62.300 -0.083 0.000 1.032 193 V CB -0.723 31.057 31.823 -0.072 0.000 1.009 193 V HN 0.866 nan 8.190 nan 0.000 0.477 194 H N 1.890 120.981 119.070 0.034 0.000 2.496 194 H HA 0.705 5.261 4.556 -0.000 0.000 0.342 194 H C 0.365 175.716 175.328 0.039 0.000 1.170 194 H CA -0.877 55.194 56.048 0.039 0.000 1.274 194 H CB 0.489 30.277 29.762 0.043 0.000 1.538 194 H HN 0.502 nan 8.280 nan 0.000 0.542 195 S N 1.055 116.882 115.700 0.213 0.000 2.580 195 S HA 0.035 4.505 4.470 -0.000 0.000 0.266 195 S C 0.037 174.809 174.600 0.286 0.000 1.354 195 S CA -0.725 57.582 58.200 0.177 0.000 1.008 195 S CB 0.260 63.545 63.200 0.142 0.000 0.898 195 S HN 0.624 nan 8.310 nan 0.000 0.555 196 E N 1.198 121.567 120.200 0.281 0.000 2.231 196 E HA 0.216 4.566 4.350 -0.000 0.000 0.277 196 E C -1.814 174.948 176.600 0.271 0.000 0.999 196 E CA -2.319 54.265 56.400 0.307 0.000 0.827 196 E CB 0.523 30.440 29.700 0.361 0.000 1.101 196 E HN 0.237 nan 8.360 nan 0.000 0.393 197 P HA -0.212 nan 4.420 nan 0.000 0.216 197 P C 1.385 178.740 177.300 0.092 0.000 1.153 197 P CA 1.265 64.419 63.100 0.090 0.000 0.858 197 P CB -0.070 31.656 31.700 0.044 0.000 0.789 198 Y N -0.437 119.857 120.300 -0.009 0.000 2.069 198 Y HA -0.287 4.263 4.550 -0.000 0.000 0.278 198 Y C 2.134 177.932 175.900 -0.171 0.000 1.175 198 Y CA 1.777 59.792 58.100 -0.142 0.000 1.134 198 Y CB -1.182 37.108 38.460 -0.283 0.000 0.965 198 Y HN -0.170 nan 8.280 nan 0.000 0.498 199 F N -0.358 119.693 119.950 0.169 0.000 2.113 199 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 199 F C 2.290 178.095 175.800 0.007 0.000 1.103 199 F CA 1.637 59.690 58.000 0.089 0.000 1.248 199 F CB -0.545 38.553 39.000 0.164 0.000 0.999 199 F HN 0.012 nan 8.300 nan 0.000 0.475 200 I N 0.043 120.735 120.570 0.204 0.000 2.286 200 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 200 I C 2.129 178.280 176.117 0.056 0.000 1.115 200 I CA 1.490 62.863 61.300 0.121 0.000 1.392 200 I CB -0.462 37.592 38.000 0.091 0.000 1.065 200 I HN 0.173 nan 8.210 nan 0.000 0.418 201 E N 0.349 120.533 120.200 -0.027 0.000 2.077 201 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 201 E C 2.136 178.684 176.600 -0.086 0.000 0.989 201 E CA 0.915 57.275 56.400 -0.068 0.000 0.800 201 E CB -0.076 29.539 29.700 -0.142 0.000 0.746 201 E HN 0.411 nan 8.360 nan 0.000 0.452 202 E N 0.792 120.874 120.200 -0.196 0.000 2.070 202 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 202 E C 2.111 178.718 176.600 0.013 0.000 1.004 202 E CA 1.001 57.312 56.400 -0.148 0.000 0.805 202 E CB -0.077 29.505 29.700 -0.195 0.000 0.744 202 E HN 0.260 nan 8.360 nan 0.000 0.451 203 R N 0.329 120.869 120.500 0.067 0.000 2.073 203 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 203 R C 2.584 178.975 176.300 0.152 0.000 1.134 203 R CA 0.918 57.088 56.100 0.117 0.000 0.952 203 R CB -0.782 29.596 30.300 0.129 0.000 0.850 203 R HN 0.265 nan 8.270 nan 0.000 0.433 204 I N 1.414 122.084 120.570 0.167 0.000 2.163 204 I HA -0.290 3.879 4.170 -0.000 0.000 0.243 204 I C 2.438 178.769 176.117 0.356 0.000 1.085 204 I CA 1.540 62.997 61.300 0.262 0.000 1.347 204 I CB -0.335 37.858 38.000 0.322 0.000 1.044 204 I HN 0.157 nan 8.210 nan 0.000 0.408 205 K N 0.259 120.813 120.400 0.256 0.000 2.097 205 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 205 K C 2.203 178.933 176.600 0.217 0.000 1.049 205 K CA 1.448 57.883 56.287 0.247 0.000 0.933 205 K CB -0.156 32.402 32.500 0.097 0.000 0.717 205 K HN 0.252 nan 8.250 nan 0.000 0.442 206 Q N -0.444 119.449 119.800 0.156 0.000 2.230 206 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 206 Q C 1.709 177.773 176.000 0.106 0.000 0.963 206 Q CA 1.061 56.932 55.803 0.113 0.000 0.866 206 Q CB -0.093 28.705 28.738 0.100 0.000 0.931 206 Q HN 0.333 nan 8.270 nan 0.000 0.452 207 Y N -0.584 119.699 120.300 -0.029 0.000 2.145 207 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 207 Y C 1.209 176.959 175.900 -0.250 0.000 1.145 207 Y CA 1.693 59.689 58.100 -0.172 0.000 1.148 207 Y CB -0.228 38.056 38.460 -0.294 0.000 0.981 207 Y HN 0.124 nan 8.280 nan 0.000 0.507 208 F N -0.886 119.037 119.950 -0.044 0.000 2.325 208 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 208 F C 2.605 178.326 175.800 -0.132 0.000 1.090 208 F CA 1.353 59.256 58.000 -0.161 0.000 1.392 208 F CB -0.657 38.312 39.000 -0.053 0.000 1.053 208 F HN -0.041 nan 8.300 nan 0.000 0.521 209 S N -1.329 114.416 115.700 0.074 0.000 2.362 209 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 209 S C 0.669 175.262 174.600 -0.011 0.000 1.032 209 S CA 0.386 58.609 58.200 0.040 0.000 0.973 209 S CB 0.048 63.280 63.200 0.053 0.000 0.849 209 S HN 0.145 nan 8.310 nan 0.000 0.465 210 K N 0.000 120.377 120.400 -0.039 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 210 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543