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 1zux_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDFRTTYKAK EKGVKLPGYH FVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.449 55.300 0.249 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -1.132 114.630 115.700 0.103 0.000 1.214 2 S HA 0.381 4.851 4.470 0.000 0.000 0.254 2 S C 2.331 176.973 174.600 0.070 0.000 0.559 2 S CA 2.560 60.800 58.200 0.066 0.000 0.970 2 S CB -2.294 nan 63.200 nan 0.000 0.767 2 S HN 2.712 nan 8.310 nan 0.000 0.489 3 A N 0.763 123.636 122.820 0.088 0.000 1.975 3 A HA 0.627 4.947 4.320 0.000 0.000 0.215 3 A C 0.933 178.542 177.584 0.043 0.000 1.170 3 A CA 1.232 53.316 52.037 0.077 0.000 0.656 3 A CB -0.138 18.934 19.000 0.120 0.000 0.821 3 A HN 0.936 nan 8.150 nan 0.000 0.449 4 I N 0.805 121.418 120.570 0.072 0.000 2.336 4 I HA 0.278 4.449 4.170 0.000 0.000 0.292 4 I C -0.642 175.576 176.117 0.169 0.000 0.991 4 I CA -0.760 60.554 61.300 0.023 0.000 1.227 4 I CB 1.739 39.715 38.000 -0.040 0.000 1.366 4 I HN -0.015 nan 8.210 nan 0.000 0.466 5 K N 7.113 127.568 120.400 0.092 0.000 2.098 5 K HA 0.338 4.658 4.320 0.000 0.000 0.261 5 K C -1.796 174.957 176.600 0.254 0.000 0.987 5 K CA -1.527 54.844 56.287 0.139 0.000 0.916 5 K CB 0.417 32.947 32.500 0.049 0.000 1.039 5 K HN 0.158 nan 8.250 nan 0.000 0.455 6 P HA -0.145 nan 4.420 nan 0.000 0.218 6 P C -1.004 176.439 177.300 0.238 0.000 1.146 6 P CA 1.314 64.577 63.100 0.272 0.000 0.813 6 P CB 0.262 32.017 31.700 0.091 0.000 0.778 7 D N -1.326 119.173 120.400 0.164 0.000 2.469 7 D HA 0.264 4.904 4.640 0.000 0.000 0.251 7 D C -0.204 176.172 176.300 0.127 0.000 1.173 7 D CA -0.249 53.843 54.000 0.154 0.000 0.882 7 D CB 0.618 41.482 40.800 0.108 0.000 1.129 7 D HN -0.185 nan 8.370 nan 0.000 0.549 8 M N 1.294 121.009 119.600 0.191 0.000 2.598 8 M HA 0.464 4.944 4.480 0.000 0.000 0.317 8 M C 0.108 176.512 176.300 0.174 0.000 1.201 8 M CA -0.627 54.757 55.300 0.140 0.000 0.971 8 M CB 1.709 34.426 32.600 0.195 0.000 1.657 8 M HN 0.099 nan 8.290 nan 0.000 0.470 9 K N 1.278 121.721 120.400 0.072 0.000 2.123 9 K HA 0.812 5.133 4.320 0.000 0.000 0.248 9 K C -0.953 175.699 176.600 0.087 0.000 0.969 9 K CA -0.602 55.716 56.287 0.052 0.000 0.882 9 K CB 1.807 34.297 32.500 -0.017 0.000 1.080 9 K HN 0.550 nan 8.250 nan 0.000 0.441 10 I N 1.467 122.065 120.570 0.047 0.000 2.478 10 I HA 0.215 4.385 4.170 0.000 0.000 0.287 10 I C -0.786 175.314 176.117 -0.029 0.000 1.042 10 I CA -0.821 60.514 61.300 0.059 0.000 1.067 10 I CB 1.758 39.799 38.000 0.068 0.000 1.233 10 I HN 0.514 nan 8.210 nan 0.000 0.431 11 N N 7.850 126.485 118.700 -0.108 0.000 2.342 11 N HA 0.678 5.418 4.740 0.000 0.000 0.293 11 N C -1.876 173.664 175.510 0.050 0.000 1.026 11 N CA -0.346 52.658 53.050 -0.076 0.000 0.857 11 N CB 2.675 41.029 38.487 -0.223 0.000 1.256 11 N HN 0.677 nan 8.380 nan 0.000 0.484 12 L N 2.466 123.748 121.223 0.099 0.000 2.466 12 L HA 0.600 4.940 4.340 0.000 0.000 0.258 12 L C -1.451 175.515 176.870 0.160 0.000 0.973 12 L CA -0.773 54.159 54.840 0.154 0.000 0.826 12 L CB 2.172 44.342 42.059 0.185 0.000 1.372 12 L HN 0.613 nan 8.230 nan 0.000 0.409 13 R N 4.882 125.487 120.500 0.174 0.000 2.515 13 R HA 0.577 4.917 4.340 0.000 0.000 0.291 13 R C -1.718 174.684 176.300 0.170 0.000 1.046 13 R CA -0.569 55.629 56.100 0.164 0.000 0.914 13 R CB 1.817 32.195 30.300 0.130 0.000 1.191 13 R HN 0.804 nan 8.270 nan 0.000 0.435 14 M N 3.458 123.188 119.600 0.217 0.000 2.383 14 M HA 0.459 4.940 4.480 0.000 0.000 0.325 14 M C -1.384 174.988 176.300 0.119 0.000 1.092 14 M CA -0.327 55.091 55.300 0.196 0.000 0.961 14 M CB 1.984 34.783 32.600 0.331 0.000 1.672 14 M HN 0.646 nan 8.290 nan 0.000 0.438 15 E N 2.602 122.800 120.200 -0.003 0.000 2.248 15 E HA 0.747 5.097 4.350 0.000 0.000 0.267 15 E C -0.809 175.550 176.600 -0.400 0.000 0.877 15 E CA -0.804 55.500 56.400 -0.159 0.000 0.759 15 E CB 2.548 32.217 29.700 -0.053 0.000 1.182 15 E HN 0.944 nan 8.360 nan 0.000 0.418 16 G N 1.688 109.917 108.800 -0.952 0.000 2.645 16 G HA2 0.380 4.340 3.960 0.000 0.000 0.292 16 G HA3 0.380 4.340 3.960 0.000 0.000 0.292 16 G C -1.511 172.677 174.900 -1.186 0.000 1.415 16 G CA -0.495 43.882 45.100 -1.205 0.000 0.785 16 G HN 0.349 nan 8.290 nan 0.000 0.483 17 N N -0.496 117.851 118.700 -0.588 0.000 2.542 17 N HA 0.422 5.162 4.740 0.000 0.000 0.288 17 N C -1.840 173.788 175.510 0.196 0.000 1.115 17 N CA -0.203 52.818 53.050 -0.048 0.000 0.924 17 N CB 2.218 40.777 38.487 0.119 0.000 1.526 17 N HN 0.342 nan 8.380 nan 0.000 0.515 18 V N 3.912 124.020 119.914 0.323 0.000 2.444 18 V HA 0.361 4.481 4.120 0.000 0.000 0.294 18 V C 0.438 176.658 176.094 0.210 0.000 1.022 18 V CA -0.617 61.779 62.300 0.161 0.000 0.850 18 V CB 1.124 32.687 31.823 -0.434 0.000 0.992 18 V HN 0.845 nan 8.190 nan 0.000 0.426 19 N N 3.833 122.662 118.700 0.214 0.000 2.708 19 N HA -0.218 4.522 4.740 0.000 0.000 0.249 19 N C 1.075 176.706 175.510 0.200 0.000 1.097 19 N CA 1.877 55.048 53.050 0.202 0.000 0.710 19 N CB -0.906 37.706 38.487 0.208 0.000 1.032 19 N HN 1.464 nan 8.380 nan 0.000 0.551 20 G N -1.880 107.041 108.800 0.201 0.000 2.175 20 G HA2 -0.347 3.614 3.960 0.000 0.000 0.244 20 G HA3 -0.347 3.614 3.960 0.000 0.000 0.244 20 G C -0.143 174.896 174.900 0.232 0.000 0.982 20 G CA 0.393 45.602 45.100 0.182 0.000 0.641 20 G HN 0.802 nan 8.290 nan 0.000 0.527 21 H N 0.352 119.561 119.070 0.231 0.000 2.640 21 H HA 0.598 5.154 4.556 0.000 0.000 0.297 21 H C 0.439 175.986 175.328 0.365 0.000 1.073 21 H CA -0.383 55.843 56.048 0.297 0.000 1.305 21 H CB 0.299 30.273 29.762 0.353 0.000 1.404 21 H HN 0.461 nan 8.280 nan 0.000 0.459 22 H N 5.041 124.037 119.070 -0.123 0.000 2.629 22 H HA 0.360 4.916 4.556 0.000 0.000 0.357 22 H C -1.051 174.300 175.328 0.037 0.000 1.121 22 H CA -0.001 55.983 56.048 -0.106 0.000 1.406 22 H CB 0.207 29.896 29.762 -0.122 0.000 1.456 22 H HN 0.517 nan 8.280 nan 0.000 0.579 23 F N 1.222 120.761 119.950 -0.685 0.000 2.703 23 F HA 0.553 5.080 4.527 0.000 0.000 0.308 23 F C -2.320 173.247 175.800 -0.388 0.000 1.126 23 F CA -1.174 56.586 58.000 -0.401 0.000 0.959 23 F CB 0.399 39.406 39.000 0.012 0.000 1.297 23 F HN 0.346 nan 8.300 nan 0.000 0.441 24 V N 3.415 123.364 119.914 0.058 0.000 2.638 24 V HA 0.623 4.743 4.120 0.000 0.000 0.306 24 V C -0.590 175.636 176.094 0.220 0.000 1.052 24 V CA -0.660 61.695 62.300 0.092 0.000 0.885 24 V CB 1.878 33.729 31.823 0.047 0.000 0.999 24 V HN 0.764 nan 8.190 nan 0.000 0.424 25 I N 3.393 124.122 120.570 0.265 0.000 2.499 25 I HA 0.490 4.661 4.170 0.000 0.000 0.288 25 I C -1.154 175.078 176.117 0.193 0.000 1.048 25 I CA -0.545 60.905 61.300 0.250 0.000 1.062 25 I CB 2.330 40.551 38.000 0.368 0.000 1.238 25 I HN 0.469 nan 8.210 nan 0.000 0.426 26 D N 4.062 124.529 120.400 0.112 0.000 2.181 26 D HA 0.653 5.294 4.640 0.000 0.000 0.248 26 D C -0.023 176.285 176.300 0.014 0.000 1.020 26 D CA -0.007 54.042 54.000 0.081 0.000 0.891 26 D CB 2.299 43.140 40.800 0.068 0.000 1.187 26 D HN 0.709 nan 8.370 nan 0.000 0.443 27 G N 0.016 108.827 108.800 0.018 0.000 2.571 27 G HA2 0.507 4.467 3.960 0.000 0.000 0.304 27 G HA3 0.507 4.467 3.960 0.000 0.000 0.304 27 G C -1.524 173.375 174.900 -0.002 0.000 1.314 27 G CA -0.618 44.459 45.100 -0.039 0.000 0.975 27 G HN 0.369 nan 8.290 nan 0.000 0.485 28 D N -0.119 120.269 120.400 -0.020 0.000 2.602 28 D HA 0.603 5.244 4.640 0.000 0.000 0.245 28 D C 0.295 176.586 176.300 -0.015 0.000 1.325 28 D CA -0.012 53.983 54.000 -0.008 0.000 0.952 28 D CB 1.298 42.096 40.800 -0.002 0.000 1.317 28 D HN 0.703 nan 8.370 nan 0.000 0.577 29 G N 1.064 109.856 108.800 -0.013 0.000 2.921 29 G HA2 0.773 4.733 3.960 0.000 0.000 0.291 29 G HA3 0.773 4.733 3.960 0.000 0.000 0.291 29 G C -0.930 173.966 174.900 -0.006 0.000 1.370 29 G CA -0.474 44.615 45.100 -0.018 0.000 0.847 29 G HN 0.576 nan 8.290 nan 0.000 0.532 30 T N -3.636 110.911 114.554 -0.012 0.000 2.843 30 T HA 0.851 5.201 4.350 0.000 0.000 0.302 30 T C -0.237 174.460 174.700 -0.004 0.000 1.232 30 T CA -0.089 62.028 62.100 0.029 0.000 1.009 30 T CB 1.949 70.847 68.868 0.050 0.000 1.254 30 T HN 2.086 nan 8.240 nan 0.000 0.504 31 G N 0.295 109.166 108.800 0.119 0.000 2.547 31 G HA2 0.560 4.521 3.960 0.000 0.000 0.291 31 G HA3 0.560 4.521 3.960 0.000 0.000 0.291 31 G C -1.958 173.217 174.900 0.458 0.000 1.471 31 G CA -1.099 44.111 45.100 0.183 0.000 0.798 31 G HN 0.745 nan 8.290 nan 0.000 0.504 32 K N 2.395 123.052 120.400 0.428 0.000 2.423 32 K HA 0.281 4.601 4.320 0.000 0.000 0.234 32 K C -1.640 175.166 176.600 0.343 0.000 1.051 32 K CA -1.846 54.654 56.287 0.355 0.000 1.021 32 K CB 2.680 35.335 32.500 0.259 0.000 1.474 32 K HN 0.219 nan 8.250 nan 0.000 0.474 33 P HA -0.217 nan 4.420 nan 0.000 0.216 33 P C 0.751 177.894 177.300 -0.262 0.000 1.154 33 P CA 1.553 64.449 63.100 -0.340 0.000 0.865 33 P CB 0.063 31.345 31.700 -0.696 0.000 0.789 34 F N 0.118 120.098 119.950 0.050 0.000 2.661 34 F HA 0.026 4.554 4.527 0.000 0.000 0.298 34 F C 2.171 178.030 175.800 0.098 0.000 1.137 34 F CA 0.858 58.898 58.000 0.067 0.000 1.454 34 F CB -0.596 38.436 39.000 0.054 0.000 1.103 34 F HN -0.016 nan 8.300 nan 0.000 0.577 35 E N -0.579 119.778 120.200 0.261 0.000 2.498 35 E HA 0.194 4.544 4.350 0.000 0.000 0.203 35 E C 1.457 178.202 176.600 0.242 0.000 1.013 35 E CA 0.335 56.873 56.400 0.231 0.000 0.927 35 E CB 0.368 30.192 29.700 0.207 0.000 1.012 35 E HN 0.280 nan 8.360 nan 0.000 0.482 36 G N 2.586 111.513 108.800 0.211 0.000 2.273 36 G HA2 -0.316 3.644 3.960 0.000 0.000 0.280 36 G HA3 -0.316 3.644 3.960 0.000 0.000 0.280 36 G C -0.225 174.839 174.900 0.274 0.000 1.047 36 G CA 0.651 45.874 45.100 0.204 0.000 0.869 36 G HN 0.138 nan 8.290 nan 0.000 0.502 37 K N -0.220 120.345 120.400 0.273 0.000 2.371 37 K HA 0.675 4.995 4.320 0.000 0.000 0.251 37 K C 0.015 176.664 176.600 0.081 0.000 0.934 37 K CA -0.774 55.603 56.287 0.149 0.000 0.798 37 K CB 1.937 34.554 32.500 0.196 0.000 1.204 37 K HN 0.558 nan 8.250 nan 0.000 0.427 38 Q N -0.048 119.662 119.800 -0.150 0.000 2.522 38 Q HA 0.611 4.951 4.340 0.000 0.000 0.285 38 Q C -1.562 174.371 176.000 -0.112 0.000 0.982 38 Q CA -0.958 54.691 55.803 -0.257 0.000 0.805 38 Q CB 2.273 30.559 28.738 -0.754 0.000 1.457 38 Q HN 0.430 nan 8.270 nan 0.000 0.394 39 S N 1.419 117.100 115.700 -0.032 0.000 2.564 39 S HA 0.849 5.320 4.470 0.000 0.000 0.274 39 S C -1.498 173.104 174.600 0.003 0.000 1.124 39 S CA -0.679 57.571 58.200 0.083 0.000 0.869 39 S CB 1.841 65.144 63.200 0.171 0.000 1.105 39 S HN 0.722 nan 8.310 nan 0.000 0.472 40 M N 2.645 122.256 119.600 0.019 0.000 2.465 40 M HA 0.463 4.943 4.480 0.000 0.000 0.284 40 M C -2.286 173.998 176.300 -0.027 0.000 1.212 40 M CA -0.432 54.858 55.300 -0.017 0.000 0.910 40 M CB 1.985 34.566 32.600 -0.032 0.000 1.725 40 M HN 0.560 nan 8.290 nan 0.000 0.477 41 D N 4.669 125.042 120.400 -0.045 0.000 2.344 41 D HA 0.535 5.175 4.640 0.000 0.000 0.239 41 D C -1.106 175.139 176.300 -0.092 0.000 1.064 41 D CA -0.111 53.855 54.000 -0.058 0.000 0.829 41 D CB 1.819 42.595 40.800 -0.040 0.000 1.129 41 D HN 0.507 nan 8.370 nan 0.000 0.506 42 L N 1.421 122.568 121.223 -0.127 0.000 2.331 42 L HA 0.489 4.829 4.340 0.000 0.000 0.275 42 L C 0.262 177.088 176.870 -0.073 0.000 1.022 42 L CA -0.635 54.111 54.840 -0.156 0.000 0.812 42 L CB 1.791 43.691 42.059 -0.265 0.000 1.257 42 L HN 0.268 nan 8.230 nan 0.000 0.435 43 E N 1.380 121.565 120.200 -0.025 0.000 2.281 43 E HA 0.331 4.681 4.350 0.000 0.000 0.266 43 E C -1.582 175.057 176.600 0.065 0.000 0.893 43 E CA -0.650 55.757 56.400 0.013 0.000 0.798 43 E CB 2.127 31.831 29.700 0.007 0.000 1.245 43 E HN 0.302 nan 8.360 nan 0.000 0.410 44 V N 6.037 126.004 119.914 0.089 0.000 2.479 44 V HA 0.029 4.150 4.120 0.000 0.000 0.281 44 V C 1.049 177.201 176.094 0.097 0.000 1.031 44 V CA 0.133 62.506 62.300 0.122 0.000 1.038 44 V CB 0.909 32.803 31.823 0.117 0.000 0.981 44 V HN 0.681 nan 8.190 nan 0.000 0.478 45 K N 3.139 123.604 120.400 0.109 0.000 2.242 45 K HA 0.250 4.570 4.320 0.000 0.000 0.200 45 K C 0.416 177.073 176.600 0.095 0.000 1.050 45 K CA 0.638 56.980 56.287 0.091 0.000 0.981 45 K CB 0.562 33.116 32.500 0.090 0.000 0.795 45 K HN 0.741 nan 8.250 nan 0.000 0.477 46 E N -1.185 119.082 120.200 0.111 0.000 2.356 46 E HA 0.423 4.774 4.350 0.000 0.000 0.275 46 E C -0.251 176.434 176.600 0.140 0.000 0.904 46 E CA -0.295 56.173 56.400 0.114 0.000 0.757 46 E CB 2.125 31.895 29.700 0.117 0.000 1.232 46 E HN 0.149 nan 8.360 nan 0.000 0.442 47 G N 1.400 110.295 108.800 0.158 0.000 2.176 47 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 47 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 47 G C 0.460 175.564 174.900 0.340 0.000 0.979 47 G CA -0.191 45.064 45.100 0.259 0.000 0.641 47 G HN 0.751 nan 8.290 nan 0.000 0.530 48 G N 0.794 109.699 108.800 0.176 0.000 2.432 48 G HA2 0.623 4.583 3.960 0.000 0.000 0.257 48 G HA3 0.623 4.583 3.960 0.000 0.000 0.257 48 G C -1.230 173.720 174.900 0.082 0.000 1.238 48 G CA -0.227 44.931 45.100 0.097 0.000 0.838 48 G HN 0.361 nan 8.290 nan 0.000 0.547 49 P HA 0.260 nan 4.420 nan 0.000 0.285 49 P C 0.023 177.236 177.300 -0.146 0.000 1.259 49 P CA -0.495 62.582 63.100 -0.038 0.000 0.794 49 P CB 1.454 33.130 31.700 -0.040 0.000 0.940 50 L N 5.279 126.343 121.223 -0.265 0.000 2.499 50 L HA 0.053 4.393 4.340 0.000 0.000 0.273 50 L C -0.893 175.603 176.870 -0.624 0.000 1.195 50 L CA -1.078 53.394 54.840 -0.614 0.000 0.882 50 L CB 0.058 41.507 42.059 -1.018 0.000 1.133 50 L HN 0.331 nan 8.230 nan 0.000 0.483 51 P HA 0.046 nan 4.420 nan 0.000 0.257 51 P C -0.600 176.565 177.300 -0.225 0.000 1.325 51 P CA 0.278 63.168 63.100 -0.351 0.000 0.850 51 P CB -0.067 31.462 31.700 -0.286 0.000 1.324 52 F N -1.996 117.774 119.950 -0.301 0.000 2.640 52 F HA 0.808 5.335 4.527 0.000 0.000 0.324 52 F C -0.466 175.112 175.800 -0.370 0.000 1.077 52 F CA -2.395 55.400 58.000 -0.341 0.000 0.965 52 F CB 0.378 39.148 39.000 -0.383 0.000 1.351 52 F HN -0.218 nan 8.300 nan 0.000 0.487 53 A N 1.609 124.339 122.820 -0.150 0.000 2.515 53 A HA 0.137 4.457 4.320 0.000 0.000 0.263 53 A C 0.597 178.068 177.584 -0.189 0.000 1.096 53 A CA -0.190 51.693 52.037 -0.258 0.000 0.769 53 A CB -0.891 17.953 19.000 -0.259 0.000 1.040 53 A HN 0.930 nan 8.150 nan 0.000 0.505 54 F N 1.917 121.545 119.950 -0.536 0.000 2.250 54 F HA -0.199 4.329 4.527 0.000 0.000 0.301 54 F C 1.624 177.343 175.800 -0.135 0.000 1.077 54 F CA 2.273 60.037 58.000 -0.393 0.000 1.348 54 F CB 0.149 38.817 39.000 -0.554 0.000 1.040 54 F HN 0.713 nan 8.300 nan 0.000 0.509 55 D N 0.783 121.193 120.400 0.016 0.000 2.190 55 D HA -0.232 4.408 4.640 0.000 0.000 0.200 55 D C 2.323 178.796 176.300 0.289 0.000 0.992 55 D CA 1.869 55.932 54.000 0.106 0.000 0.854 55 D CB -0.560 40.128 40.800 -0.186 0.000 0.936 55 D HN 0.572 nan 8.370 nan 0.000 0.462 56 I N -1.856 118.808 120.570 0.156 0.000 2.567 56 I HA -0.178 3.992 4.170 0.000 0.000 0.257 56 I C 1.883 178.155 176.117 0.258 0.000 1.184 56 I CA 1.059 62.604 61.300 0.408 0.000 1.451 56 I CB -0.334 37.789 38.000 0.204 0.000 1.089 56 I HN -0.081 nan 8.210 nan 0.000 0.441 57 L N 1.262 122.372 121.223 -0.188 0.000 2.307 57 L HA -0.006 4.334 4.340 0.000 0.000 0.211 57 L C 2.857 179.536 176.870 -0.317 0.000 1.099 57 L CA 1.091 55.572 54.840 -0.598 0.000 0.816 57 L CB -0.977 40.499 42.059 -0.973 0.000 0.952 57 L HN 0.388 nan 8.230 nan 0.000 0.455 58 T N -2.635 111.998 114.554 0.132 0.000 2.685 58 T HA -0.263 4.087 4.350 0.000 0.000 0.268 58 T C 1.852 176.687 174.700 0.224 0.000 1.034 58 T CA 2.053 64.373 62.100 0.366 0.000 1.149 58 T CB -1.053 68.132 68.868 0.528 0.000 0.860 58 T HN 0.471 nan 8.240 nan 0.000 0.449 59 T N -0.592 114.036 114.554 0.123 0.000 3.072 59 T HA 0.404 4.755 4.350 0.000 0.000 0.266 59 T C 2.088 176.819 174.700 0.051 0.000 1.127 59 T CA 0.646 62.757 62.100 0.018 0.000 1.107 59 T CB -0.504 68.330 68.868 -0.056 0.000 0.910 59 T HN 0.562 nan 8.240 nan 0.000 0.513 60 A N 0.298 123.151 122.820 0.055 0.000 2.021 60 A HA 0.403 4.723 4.320 0.000 0.000 0.216 60 A C 0.747 178.421 177.584 0.150 0.000 1.163 60 A CA -0.086 52.064 52.037 0.187 0.000 0.676 60 A CB -0.459 18.596 19.000 0.091 0.000 0.818 60 A HN 0.552 nan 8.150 nan 0.000 0.453 66 R N 2.002 122.444 120.500 -0.096 0.000 2.377 66 R HA 0.156 4.496 4.340 0.000 0.000 0.207 66 R C 1.064 177.104 176.300 -0.433 0.000 1.075 66 R CA 0.781 56.554 56.100 -0.546 0.000 1.035 66 R CB -0.406 28.895 30.300 -1.664 0.000 0.857 66 R HN 0.486 nan 8.270 nan 0.000 0.475 67 V N -0.121 119.663 119.914 -0.216 0.000 2.626 67 V HA -0.139 3.981 4.120 0.000 0.000 0.252 67 V C 0.569 176.396 176.094 -0.445 0.000 1.067 67 V CA 1.159 63.274 62.300 -0.307 0.000 1.081 67 V CB -0.479 31.011 31.823 -0.556 0.000 0.686 67 V HN 0.144 nan 8.190 nan 0.000 0.468 68 F N 1.071 120.930 119.950 -0.153 0.000 2.640 68 F HA 0.596 5.123 4.527 0.000 0.000 0.354 68 F C 0.452 176.206 175.800 -0.076 0.000 1.213 68 F CA 0.189 58.132 58.000 -0.095 0.000 1.314 68 F CB -0.148 38.809 39.000 -0.072 0.000 1.679 68 F HN 0.052 nan 8.300 nan 0.000 0.622 69 A N 1.184 124.020 122.820 0.028 0.000 2.517 69 A HA 0.406 4.726 4.320 0.000 0.000 0.297 69 A C -0.746 176.871 177.584 0.055 0.000 1.050 69 A CA -0.811 51.226 52.037 0.000 0.000 0.694 69 A CB 0.954 19.930 19.000 -0.041 0.000 1.277 69 A HN 0.381 nan 8.150 nan 0.000 0.400 70 E N 2.106 122.306 120.200 0.000 0.000 2.104 70 E HA 0.310 4.660 4.350 0.000 0.000 0.278 70 E C -1.486 175.096 176.600 -0.030 0.000 1.127 70 E CA 0.057 56.487 56.400 0.051 0.000 0.897 70 E CB 0.234 29.976 29.700 0.071 0.000 1.043 70 E HN 0.519 nan 8.360 nan 0.000 0.410 71 Y N 4.990 125.285 120.300 -0.009 0.000 2.328 71 Y HA 0.291 4.841 4.550 0.000 0.000 0.337 71 Y C -1.843 174.036 175.900 -0.035 0.000 1.008 71 Y CA -2.100 55.974 58.100 -0.045 0.000 1.129 71 Y CB 1.247 39.667 38.460 -0.066 0.000 1.185 71 Y HN 0.570 nan 8.280 nan 0.000 0.476 72 P HA 0.084 nan 4.420 nan 0.000 0.274 72 P C 0.053 177.347 177.300 -0.011 0.000 1.237 72 P CA -0.218 62.878 63.100 -0.007 0.000 0.793 72 P CB 0.949 32.582 31.700 -0.112 0.000 0.977 73 D N -0.476 119.971 120.400 0.079 0.000 2.218 73 D HA -0.158 4.482 4.640 0.000 0.000 0.204 73 D C 1.405 177.753 176.300 0.079 0.000 0.976 73 D CA 1.485 55.535 54.000 0.084 0.000 0.853 73 D CB -0.540 40.325 40.800 0.108 0.000 0.939 73 D HN 0.658 nan 8.370 nan 0.000 0.481 74 H N -1.329 117.774 119.070 0.055 0.000 2.547 74 H HA 0.291 4.847 4.556 0.000 0.000 0.266 74 H C 0.345 175.694 175.328 0.035 0.000 0.988 74 H CA -0.035 56.039 56.048 0.043 0.000 1.147 74 H CB -0.072 29.717 29.762 0.046 0.000 1.365 74 H HN 0.022 nan 8.280 nan 0.000 0.589 75 I N 1.923 122.324 120.570 -0.280 0.000 2.406 75 I HA 0.112 4.282 4.170 0.000 0.000 0.290 75 I C -0.454 175.599 176.117 -0.107 0.000 0.999 75 I CA -1.450 59.723 61.300 -0.211 0.000 1.124 75 I CB 1.772 39.584 38.000 -0.313 0.000 1.289 75 I HN 0.110 nan 8.210 nan 0.000 0.441 76 Q N 5.298 125.016 119.800 -0.136 0.000 2.247 76 Q HA -0.059 4.281 4.340 0.000 0.000 0.288 76 Q C -0.437 175.365 176.000 -0.331 0.000 1.079 76 Q CA 0.612 56.317 55.803 -0.163 0.000 0.932 76 Q CB 0.417 29.084 28.738 -0.118 0.000 1.133 76 Q HN 0.410 nan 8.270 nan 0.000 0.377 77 D N 4.171 124.325 120.400 -0.411 0.000 2.500 77 D HA -0.015 4.625 4.640 0.000 0.000 0.219 77 D C -0.023 175.954 176.300 -0.539 0.000 1.137 77 D CA -0.224 53.309 54.000 -0.778 0.000 0.946 77 D CB -0.065 40.387 40.800 -0.580 0.000 1.022 77 D HN 0.775 nan 8.370 nan 0.000 0.518 78 Y N 3.320 123.151 120.300 -0.782 0.000 2.207 78 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 78 Y C 1.177 176.575 175.900 -0.836 0.000 1.156 78 Y CA 1.745 59.364 58.100 -0.801 0.000 1.182 78 Y CB -0.148 37.700 38.460 -1.020 0.000 0.979 78 Y HN 0.319 nan 8.280 nan 0.000 0.521 79 F N -0.085 119.624 119.950 -0.401 0.000 2.128 79 F HA -0.095 4.433 4.527 0.000 0.000 0.295 79 F C 2.276 177.971 175.800 -0.176 0.000 1.100 79 F CA 1.438 59.170 58.000 -0.447 0.000 1.260 79 F CB -0.553 38.193 39.000 -0.424 0.000 1.009 79 F HN -0.210 nan 8.300 nan 0.000 0.476 80 K N -0.079 120.290 120.400 -0.051 0.000 2.148 80 K HA -0.112 4.208 4.320 0.000 0.000 0.204 80 K C 1.871 178.499 176.600 0.046 0.000 1.050 80 K CA 0.785 57.073 56.287 0.002 0.000 0.942 80 K CB -0.204 32.211 32.500 -0.141 0.000 0.724 80 K HN 0.238 nan 8.250 nan 0.000 0.446 81 Q N 0.135 119.865 119.800 -0.116 0.000 2.435 81 Q HA 0.030 4.371 4.340 0.000 0.000 0.207 81 Q C 1.512 177.402 176.000 -0.185 0.000 0.956 81 Q CA 0.715 56.435 55.803 -0.138 0.000 0.917 81 Q CB 0.396 29.006 28.738 -0.213 0.000 0.997 81 Q HN 0.145 nan 8.270 nan 0.000 0.497 82 S N 0.029 115.588 115.700 -0.235 0.000 2.527 82 S HA 0.083 4.553 4.470 0.000 0.000 0.222 82 S C 0.210 174.609 174.600 -0.335 0.000 0.985 82 S CA 0.183 58.164 58.200 -0.365 0.000 0.921 82 S CB 0.058 62.951 63.200 -0.511 0.000 0.772 82 S HN 0.147 nan 8.310 nan 0.000 0.529 83 F N 1.598 121.552 119.950 0.008 0.000 2.450 83 F HA 0.372 4.899 4.527 0.000 0.000 0.328 83 F C -1.032 174.787 175.800 0.033 0.000 1.068 83 F CA -2.152 55.893 58.000 0.075 0.000 1.007 83 F CB 0.220 39.313 39.000 0.155 0.000 1.251 83 F HN -0.169 nan 8.300 nan 0.000 0.492 84 P HA -0.179 nan 4.420 nan 0.000 0.220 84 P C 1.330 178.728 177.300 0.163 0.000 1.148 84 P CA 1.248 64.509 63.100 0.269 0.000 0.803 84 P CB 0.305 32.098 31.700 0.155 0.000 0.782 85 K N 0.533 120.938 120.400 0.008 0.000 2.044 85 K HA -0.001 4.319 4.320 0.000 0.000 0.210 85 K C 1.192 177.690 176.600 -0.171 0.000 1.049 85 K CA 1.732 57.984 56.287 -0.059 0.000 0.927 85 K CB -0.954 31.498 32.500 -0.080 0.000 0.713 85 K HN 0.382 nan 8.250 nan 0.000 0.443 86 G N -2.205 106.279 108.800 -0.526 0.000 2.549 86 G HA2 0.007 3.967 3.960 0.000 0.000 0.404 86 G HA3 0.007 3.967 3.960 0.000 0.000 0.404 86 G C -0.983 173.701 174.900 -0.360 0.000 1.292 86 G CA -0.310 44.276 45.100 -0.857 0.000 0.935 86 G HN 0.655 nan 8.290 nan 0.000 0.512 87 Y N -2.241 117.864 120.300 -0.326 0.000 2.764 87 Y HA 0.873 5.423 4.550 0.000 0.000 0.331 87 Y C -0.143 175.796 175.900 0.065 0.000 1.280 87 Y CA -0.478 57.576 58.100 -0.076 0.000 1.065 87 Y CB 0.942 39.408 38.460 0.011 0.000 1.319 87 Y HN 2.036 nan 8.280 nan 0.000 0.453 88 S N 0.828 116.545 115.700 0.028 0.000 2.564 88 S HA 0.810 5.280 4.470 0.000 0.000 0.274 88 S C -1.630 173.081 174.600 0.185 0.000 1.124 88 S CA -0.662 57.464 58.200 -0.124 0.000 0.869 88 S CB 2.001 65.136 63.200 -0.108 0.000 1.105 88 S HN 1.466 nan 8.310 nan 0.000 0.472 89 W N 0.387 121.695 121.300 0.013 0.000 2.962 89 W HA 0.804 5.464 4.660 0.000 0.000 0.341 89 W C -1.363 175.096 176.519 -0.100 0.000 1.155 89 W CA -0.776 56.565 57.345 -0.007 0.000 1.165 89 W CB 0.912 30.371 29.460 -0.002 0.000 1.435 89 W HN 0.749 nan 8.180 nan 0.000 0.546 90 E N 1.542 121.909 120.200 0.279 0.000 2.317 90 E HA 0.570 4.920 4.350 0.000 0.000 0.270 90 E C -1.211 175.499 176.600 0.183 0.000 0.885 90 E CA -1.058 55.432 56.400 0.150 0.000 0.760 90 E CB 3.621 33.321 29.700 -0.000 0.000 1.227 90 E HN 0.398 nan 8.360 nan 0.000 0.434 91 R N 0.889 121.465 120.500 0.126 0.000 2.668 91 R HA 0.456 4.796 4.340 0.000 0.000 0.272 91 R C -1.650 174.541 176.300 -0.181 0.000 1.019 91 R CA -0.518 55.535 56.100 -0.078 0.000 0.894 91 R CB 1.729 31.936 30.300 -0.154 0.000 1.228 91 R HN 0.628 nan 8.270 nan 0.000 0.460 92 S N 3.339 118.888 115.700 -0.251 0.000 2.502 92 S HA 0.602 5.072 4.470 0.000 0.000 0.304 92 S C -1.090 173.293 174.600 -0.363 0.000 1.097 92 S CA -0.864 57.187 58.200 -0.249 0.000 1.045 92 S CB 1.547 64.650 63.200 -0.162 0.000 1.019 92 S HN 0.340 nan 8.310 nan 0.000 0.481 93 L N 2.760 123.761 121.223 -0.370 0.000 2.318 93 L HA 0.458 4.798 4.340 0.000 0.000 0.277 93 L C -0.059 176.629 176.870 -0.302 0.000 1.008 93 L CA -0.169 54.398 54.840 -0.455 0.000 0.846 93 L CB 1.556 43.329 42.059 -0.477 0.000 1.220 93 L HN 0.772 nan 8.230 nan 0.000 0.423 94 T N 3.575 117.972 114.554 -0.261 0.000 2.781 94 T HA 0.509 4.859 4.350 0.000 0.000 0.305 94 T C -0.062 174.519 174.700 -0.198 0.000 1.001 94 T CA -0.195 61.816 62.100 -0.149 0.000 0.950 94 T CB -0.156 68.663 68.868 -0.081 0.000 0.955 94 T HN 0.018 nan 8.240 nan 0.000 0.471 95 F N 2.031 121.982 119.950 0.001 0.000 2.382 95 F HA 0.220 4.747 4.527 0.000 0.000 0.331 95 F C 1.948 177.720 175.800 -0.046 0.000 1.121 95 F CA -0.959 57.007 58.000 -0.057 0.000 1.183 95 F CB 0.787 39.809 39.000 0.037 0.000 1.207 95 F HN 0.625 nan 8.300 nan 0.000 0.555 96 E N -0.158 120.091 120.200 0.082 0.000 2.338 96 E HA -0.190 4.160 4.350 0.000 0.000 0.197 96 E C 0.348 177.062 176.600 0.190 0.000 1.007 96 E CA 1.304 57.772 56.400 0.114 0.000 0.849 96 E CB -0.402 29.356 29.700 0.097 0.000 0.774 96 E HN 0.666 nan 8.360 nan 0.000 0.506 97 D N -0.460 120.122 120.400 0.304 0.000 2.427 97 D HA 0.149 4.790 4.640 0.000 0.000 0.224 97 D C 1.207 177.603 176.300 0.161 0.000 1.157 97 D CA 0.162 54.312 54.000 0.251 0.000 0.828 97 D CB 0.462 41.455 40.800 0.321 0.000 0.974 97 D HN 0.298 nan 8.370 nan 0.000 0.498 98 G N -0.571 108.301 108.800 0.120 0.000 2.234 98 G HA2 -0.186 3.775 3.960 0.000 0.000 0.235 98 G HA3 -0.186 3.775 3.960 0.000 0.000 0.235 98 G C 0.727 175.591 174.900 -0.060 0.000 0.997 98 G CA -0.123 44.997 45.100 0.034 0.000 0.623 98 G HN 0.788 nan 8.290 nan 0.000 0.514 99 G N 0.080 108.815 108.800 -0.110 0.000 2.398 99 G HA2 0.502 4.462 3.960 0.000 0.000 0.246 99 G HA3 0.502 4.462 3.960 0.000 0.000 0.246 99 G C -0.203 174.509 174.900 -0.313 0.000 1.289 99 G CA 0.171 44.869 45.100 -0.670 0.000 0.869 99 G HN 0.769 nan 8.290 nan 0.000 0.543 100 I N 0.848 121.175 120.570 -0.404 0.000 2.569 100 I HA 0.297 4.467 4.170 0.000 0.000 0.290 100 I C -0.529 175.529 176.117 -0.097 0.000 1.088 100 I CA -0.626 60.605 61.300 -0.115 0.000 1.047 100 I CB 2.366 40.302 38.000 -0.107 0.000 1.237 100 I HN 0.386 nan 8.210 nan 0.000 0.421 101 C N 6.240 125.530 119.300 -0.017 0.000 2.707 101 C HA 0.743 5.203 4.460 0.000 0.000 0.313 101 C C -0.363 174.454 174.990 -0.289 0.000 1.209 101 C CA -0.691 58.234 59.018 -0.155 0.000 1.635 101 C CB 1.703 29.347 27.740 -0.160 0.000 2.206 101 C HN 0.655 nan 8.230 nan 0.000 0.485 102 I N 0.069 120.417 120.570 -0.370 0.000 2.686 102 I HA 0.953 5.124 4.170 0.000 0.000 0.295 102 I C -0.507 175.395 176.117 -0.358 0.000 1.114 102 I CA -0.430 60.697 61.300 -0.289 0.000 1.038 102 I CB 1.838 39.740 38.000 -0.163 0.000 1.238 102 I HN 0.736 nan 8.210 nan 0.000 0.420 103 A N 4.956 127.640 122.820 -0.227 0.000 2.566 103 A HA 0.986 5.306 4.320 0.000 0.000 0.292 103 A C -1.022 176.485 177.584 -0.127 0.000 1.112 103 A CA -0.917 51.034 52.037 -0.144 0.000 0.707 103 A CB 2.102 21.098 19.000 -0.006 0.000 1.302 103 A HN 0.995 nan 8.150 nan 0.000 0.409 104 R N 0.409 120.699 120.500 -0.350 0.000 2.707 104 R HA 0.756 5.096 4.340 0.000 0.000 0.272 104 R C -1.778 173.974 176.300 -0.914 0.000 1.011 104 R CA -0.835 54.889 56.100 -0.627 0.000 0.893 104 R CB 1.592 31.705 30.300 -0.312 0.000 1.233 104 R HN 0.577 nan 8.270 nan 0.000 0.464 105 N N 0.876 118.827 118.700 -1.248 0.000 2.478 105 N HA 0.218 4.958 4.740 0.000 0.000 0.291 105 N C -1.883 173.245 175.510 -0.637 0.000 1.090 105 N CA -0.557 51.929 53.050 -0.940 0.000 0.911 105 N CB 2.066 39.850 38.487 -1.172 0.000 1.546 105 N HN 0.652 nan 8.380 nan 0.000 0.500 106 D N 3.811 124.012 120.400 -0.333 0.000 2.373 106 D HA 0.351 4.991 4.640 0.000 0.000 0.227 106 D C 0.087 176.312 176.300 -0.125 0.000 1.091 106 D CA -0.032 53.840 54.000 -0.213 0.000 0.840 106 D CB 1.351 42.076 40.800 -0.125 0.000 1.060 106 D HN 0.481 nan 8.370 nan 0.000 0.502 107 I N 2.076 122.552 120.570 -0.156 0.000 2.336 107 I HA 0.211 4.381 4.170 0.000 0.000 0.292 107 I C 0.812 177.035 176.117 0.178 0.000 0.991 107 I CA -0.367 60.950 61.300 0.029 0.000 1.227 107 I CB 1.551 39.530 38.000 -0.034 0.000 1.366 107 I HN 0.226 nan 8.210 nan 0.000 0.466 108 T N 3.290 118.053 114.554 0.350 0.000 2.907 108 T HA 0.713 5.063 4.350 0.000 0.000 0.290 108 T C -0.570 174.505 174.700 0.625 0.000 1.066 108 T CA -0.944 61.389 62.100 0.389 0.000 1.012 108 T CB 2.468 71.471 68.868 0.224 0.000 1.184 108 T HN 0.569 nan 8.240 nan 0.000 0.522 109 M N 1.451 121.369 119.600 0.531 0.000 2.267 109 M HA 0.468 4.948 4.480 0.000 0.000 0.289 109 M C -1.909 174.555 176.300 0.275 0.000 1.043 109 M CA -0.431 55.119 55.300 0.416 0.000 0.928 109 M CB 1.954 34.777 32.600 0.371 0.000 1.613 109 M HN 0.666 nan 8.290 nan 0.000 0.450 110 E N 3.831 124.205 120.200 0.291 0.000 2.279 110 E HA 0.535 4.886 4.350 0.000 0.000 0.252 110 E C 0.326 177.014 176.600 0.147 0.000 0.894 110 E CA 0.252 56.773 56.400 0.201 0.000 0.785 110 E CB 1.646 31.455 29.700 0.182 0.000 1.237 110 E HN 1.030 nan 8.360 nan 0.000 0.418 111 G N 4.736 113.573 108.800 0.062 0.000 2.536 111 G HA2 -0.340 3.620 3.960 0.000 0.000 0.280 111 G HA3 -0.340 3.620 3.960 0.000 0.000 0.280 111 G C 0.250 175.120 174.900 -0.051 0.000 1.152 111 G CA 0.452 45.564 45.100 0.021 0.000 0.970 111 G HN 0.600 nan 8.290 nan 0.000 0.549 112 D N 0.659 121.023 120.400 -0.059 0.000 2.388 112 D HA 0.365 5.005 4.640 0.000 0.000 0.221 112 D C 0.640 176.824 176.300 -0.193 0.000 1.133 112 D CA 0.859 54.783 54.000 -0.127 0.000 0.831 112 D CB 0.029 40.795 40.800 -0.057 0.000 0.962 112 D HN 0.484 nan 8.370 nan 0.000 0.502 113 T N 0.396 114.834 114.554 -0.194 0.000 2.841 113 T HA 0.425 4.775 4.350 0.000 0.000 0.283 113 T C -0.765 173.745 174.700 -0.316 0.000 1.000 113 T CA -0.544 61.401 62.100 -0.259 0.000 0.977 113 T CB 1.056 69.756 68.868 -0.279 0.000 0.979 113 T HN -0.130 nan 8.240 nan 0.000 0.446 114 F N 2.321 122.188 119.950 -0.138 0.000 2.408 114 F HA 0.516 5.043 4.527 0.000 0.000 0.344 114 F C -0.210 175.486 175.800 -0.173 0.000 1.112 114 F CA -0.922 57.072 58.000 -0.011 0.000 1.096 114 F CB 0.725 39.786 39.000 0.102 0.000 1.129 114 F HN 0.488 nan 8.300 nan 0.000 0.486 115 Y N 2.186 122.690 120.300 0.339 0.000 2.360 115 Y HA 0.397 4.947 4.550 0.000 0.000 0.337 115 Y C 0.068 176.083 175.900 0.192 0.000 1.039 115 Y CA -0.885 57.345 58.100 0.217 0.000 1.109 115 Y CB 1.270 39.821 38.460 0.152 0.000 1.201 115 Y HN 0.450 nan 8.280 nan 0.000 0.458 116 N N 3.232 122.090 118.700 0.264 0.000 2.448 116 N HA 0.174 4.914 4.740 0.000 0.000 0.279 116 N C -1.293 174.292 175.510 0.125 0.000 1.025 116 N CA -0.801 52.350 53.050 0.168 0.000 0.898 116 N CB 2.329 40.917 38.487 0.168 0.000 1.303 116 N HN 0.530 nan 8.380 nan 0.000 0.495 117 K N 2.983 123.414 120.400 0.052 0.000 2.300 117 K HA 0.328 4.648 4.320 0.000 0.000 0.264 117 K C -1.112 175.456 176.600 -0.052 0.000 1.083 117 K CA -0.386 55.914 56.287 0.020 0.000 0.958 117 K CB 0.508 33.009 32.500 0.002 0.000 1.318 117 K HN 0.216 nan 8.250 nan 0.000 0.448 118 V N 4.298 124.204 119.914 -0.014 0.000 2.581 118 V HA 0.562 4.682 4.120 0.000 0.000 0.303 118 V C -0.154 175.921 176.094 -0.033 0.000 1.041 118 V CA -0.992 61.268 62.300 -0.066 0.000 0.907 118 V CB 1.670 33.499 31.823 0.010 0.000 0.994 118 V HN 0.676 nan 8.190 nan 0.000 0.442 119 R N 2.589 123.049 120.500 -0.067 0.000 2.686 119 R HA 0.590 4.931 4.340 0.000 0.000 0.283 119 R C -1.738 174.560 176.300 -0.003 0.000 0.978 119 R CA -0.571 55.507 56.100 -0.037 0.000 0.897 119 R CB 2.398 32.708 30.300 0.016 0.000 1.192 119 R HN 0.663 nan 8.270 nan 0.000 0.457 120 F N 2.980 122.753 119.950 -0.294 0.000 2.585 120 F HA 0.415 4.943 4.527 0.000 0.000 0.319 120 F C -0.970 174.568 175.800 -0.437 0.000 1.165 120 F CA -0.458 57.419 58.000 -0.206 0.000 0.949 120 F CB 1.161 40.131 39.000 -0.051 0.000 1.218 120 F HN 0.409 nan 8.300 nan 0.000 0.453 121 H N 3.644 122.615 119.070 -0.166 0.000 2.589 121 H HA 0.664 5.220 4.556 0.000 0.000 0.351 121 H C -0.347 174.925 175.328 -0.093 0.000 1.074 121 H CA -0.973 55.053 56.048 -0.037 0.000 1.203 121 H CB 2.066 31.783 29.762 -0.074 0.000 1.558 121 H HN 0.846 nan 8.280 nan 0.000 0.522 122 G N 1.392 110.311 108.800 0.198 0.000 2.617 122 G HA2 0.540 4.500 3.960 0.000 0.000 0.306 122 G HA3 0.540 4.500 3.960 0.000 0.000 0.306 122 G C -0.602 174.384 174.900 0.144 0.000 1.360 122 G CA -0.567 44.656 45.100 0.205 0.000 0.983 122 G HN 0.506 nan 8.290 nan 0.000 0.496 123 V N -0.563 119.330 119.914 -0.035 0.000 3.160 123 V HA 0.713 4.833 4.120 0.000 0.000 0.310 123 V C 0.247 176.208 176.094 -0.223 0.000 1.181 123 V CA -1.193 61.075 62.300 -0.054 0.000 1.047 123 V CB 1.840 33.640 31.823 -0.038 0.000 1.068 123 V HN 0.765 nan 8.190 nan 0.000 0.441 124 N N -0.778 117.862 118.700 -0.100 0.000 2.714 124 N HA -0.192 4.548 4.740 0.000 0.000 0.250 124 N C -0.746 174.690 175.510 -0.124 0.000 1.117 124 N CA 1.096 54.086 53.050 -0.101 0.000 0.719 124 N CB -1.602 36.818 38.487 -0.111 0.000 1.081 124 N HN 0.725 nan 8.380 nan 0.000 0.557 125 F N 1.145 121.104 119.950 0.014 0.000 2.467 125 F HA 0.290 4.817 4.527 0.001 0.000 0.362 125 F C -1.352 174.446 175.800 -0.004 0.000 1.090 125 F CA -1.908 56.087 58.000 -0.008 0.000 1.202 125 F CB 0.376 39.343 39.000 -0.055 0.000 1.113 125 F HN -0.146 nan 8.300 nan 0.000 0.541 126 P HA 0.084 nan 4.420 nan 0.000 0.268 126 P C 0.135 177.478 177.300 0.073 0.000 1.204 126 P CA 0.106 63.266 63.100 0.099 0.000 0.768 126 P CB 0.982 32.728 31.700 0.077 0.000 0.842 127 A N 3.963 126.814 122.820 0.051 0.000 1.948 127 A HA -0.222 4.098 4.320 0.000 0.000 0.220 127 A C 1.502 179.086 177.584 -0.001 0.000 1.177 127 A CA 1.717 53.771 52.037 0.029 0.000 0.636 127 A CB -0.781 18.235 19.000 0.026 0.000 0.815 127 A HN 0.560 nan 8.150 nan 0.000 0.449 128 N N -0.077 118.620 118.700 -0.005 0.000 2.235 128 N HA 0.121 4.861 4.740 0.000 0.000 0.209 128 N C 0.742 176.219 175.510 -0.056 0.000 1.122 128 N CA 0.646 53.679 53.050 -0.028 0.000 0.845 128 N CB 0.266 38.742 38.487 -0.018 0.000 1.004 128 N HN 0.426 nan 8.380 nan 0.000 0.499 129 G N 1.820 110.586 108.800 -0.057 0.000 2.634 129 G HA2 0.120 4.080 3.960 0.000 0.000 0.255 129 G HA3 0.120 4.080 3.960 0.000 0.000 0.255 129 G C -1.118 173.650 174.900 -0.220 0.000 1.205 129 G CA -0.760 44.267 45.100 -0.120 0.000 0.884 129 G HN -0.029 nan 8.290 nan 0.000 0.549 130 P HA -0.083 nan 4.420 nan 0.000 0.222 130 P C 1.799 178.869 177.300 -0.382 0.000 1.147 130 P CA 0.580 63.440 63.100 -0.400 0.000 0.790 130 P CB 0.205 31.564 31.700 -0.568 0.000 0.780 131 V N 0.223 119.874 119.914 -0.439 0.000 2.255 131 V HA -0.176 3.944 4.120 0.000 0.000 0.243 131 V C 2.650 178.547 176.094 -0.328 0.000 1.038 131 V CA 1.707 63.729 62.300 -0.464 0.000 1.008 131 V CB -1.094 30.224 31.823 -0.843 0.000 0.645 131 V HN 0.015 nan 8.190 nan 0.000 0.449 132 M N -0.467 118.981 119.600 -0.254 0.000 2.476 132 M HA -0.034 4.447 4.480 0.000 0.000 0.262 132 M C 1.790 178.017 176.300 -0.122 0.000 1.079 132 M CA 1.183 56.401 55.300 -0.137 0.000 1.104 132 M CB -0.949 31.615 32.600 -0.060 0.000 1.409 132 M HN 0.337 nan 8.290 nan 0.000 0.467 133 Q N 0.505 120.217 119.800 -0.146 0.000 2.319 133 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 133 Q C -0.118 175.798 176.000 -0.140 0.000 0.896 133 Q CA 0.026 55.754 55.803 -0.124 0.000 0.942 133 Q CB 0.225 28.896 28.738 -0.113 0.000 1.083 133 Q HN 0.447 nan 8.270 nan 0.000 0.510 134 K N 0.856 121.148 120.400 -0.180 0.000 3.419 134 K HA -0.200 4.120 4.320 0.000 0.000 0.272 134 K C 0.026 176.526 176.600 -0.166 0.000 0.973 134 K CA 0.525 56.694 56.287 -0.196 0.000 0.749 134 K CB -0.931 31.460 32.500 -0.182 0.000 1.403 134 K HN 0.167 nan 8.250 nan 0.000 0.456 135 K N 0.112 120.403 120.400 -0.183 0.000 2.455 135 K HA 0.020 4.340 4.320 0.000 0.000 0.206 135 K C 0.545 177.048 176.600 -0.162 0.000 1.027 135 K CA 0.252 56.447 56.287 -0.153 0.000 1.113 135 K CB 0.751 33.162 32.500 -0.150 0.000 0.850 135 K HN 0.456 nan 8.250 nan 0.000 0.503 136 T N -2.113 112.328 114.554 -0.189 0.000 2.913 136 T HA 0.371 4.721 4.350 0.000 0.000 0.287 136 T C 1.050 175.666 174.700 -0.139 0.000 1.008 136 T CA -0.697 61.292 62.100 -0.184 0.000 1.067 136 T CB 1.277 70.003 68.868 -0.236 0.000 0.996 136 T HN -0.017 nan 8.240 nan 0.000 0.513 137 L N 0.419 121.573 121.223 -0.115 0.000 2.547 137 L HA 0.422 4.762 4.340 0.000 0.000 0.218 137 L C 0.737 177.594 176.870 -0.022 0.000 1.048 137 L CA -0.110 54.699 54.840 -0.051 0.000 0.859 137 L CB 0.021 42.057 42.059 -0.038 0.000 1.128 137 L HN 0.890 nan 8.230 nan 0.000 0.483 138 K N -2.000 118.367 120.400 -0.054 0.000 2.772 138 K HA 0.196 4.517 4.320 0.000 0.000 0.292 138 K C -2.166 174.432 176.600 -0.002 0.000 1.049 138 K CA -0.862 55.434 56.287 0.015 0.000 0.846 138 K CB 0.280 32.846 32.500 0.109 0.000 1.514 138 K HN -0.196 nan 8.250 nan 0.000 0.373 139 W N 1.623 122.998 121.300 0.125 0.000 2.376 139 W HA 0.321 4.982 4.660 0.000 0.000 0.322 139 W C 0.300 176.880 176.519 0.101 0.000 1.160 139 W CA -0.261 57.150 57.345 0.110 0.000 1.218 139 W CB 1.192 30.701 29.460 0.081 0.000 1.205 139 W HN 0.340 nan 8.180 nan 0.000 0.559 140 E N 2.591 123.015 120.200 0.374 0.000 2.371 140 E HA 0.227 4.577 4.350 0.000 0.000 0.257 140 E C -1.959 174.753 176.600 0.186 0.000 1.134 140 E CA -1.572 54.977 56.400 0.247 0.000 0.919 140 E CB -0.133 29.691 29.700 0.206 0.000 1.025 140 E HN 0.036 nan 8.360 nan 0.000 0.438 141 P HA 0.030 nan 4.420 nan 0.000 0.271 141 P C -0.609 176.726 177.300 0.058 0.000 1.233 141 P CA 0.120 63.280 63.100 0.100 0.000 0.789 141 P CB 0.632 32.386 31.700 0.089 0.000 0.951 142 S N -1.345 114.382 115.700 0.045 0.000 2.705 142 S HA 0.723 5.193 4.470 0.000 0.000 0.280 142 S C -1.222 173.417 174.600 0.065 0.000 1.174 142 S CA -0.631 57.577 58.200 0.014 0.000 0.823 142 S CB 1.249 64.392 63.200 -0.095 0.000 1.162 142 S HN 0.241 nan 8.310 nan 0.000 0.487 143 T N 1.283 115.873 114.554 0.061 0.000 2.985 143 T HA 0.423 4.773 4.350 0.000 0.000 0.315 143 T C -1.041 173.725 174.700 0.110 0.000 1.001 143 T CA -0.425 61.742 62.100 0.111 0.000 1.016 143 T CB 1.112 70.053 68.868 0.121 0.000 0.993 143 T HN 0.718 nan 8.240 nan 0.000 0.454 144 E N 2.730 123.001 120.200 0.118 0.000 2.259 144 E HA 0.276 4.626 4.350 0.000 0.000 0.281 144 E C -0.664 175.916 176.600 -0.034 0.000 1.037 144 E CA -0.715 55.717 56.400 0.053 0.000 0.854 144 E CB 0.492 30.265 29.700 0.122 0.000 1.051 144 E HN 0.111 nan 8.360 nan 0.000 0.409 145 K N 4.615 124.974 120.400 -0.068 0.000 2.264 145 K HA 0.256 4.577 4.320 0.000 0.000 0.277 145 K C -0.504 175.871 176.600 -0.376 0.000 1.067 145 K CA -0.144 55.968 56.287 -0.292 0.000 0.900 145 K CB 0.833 33.272 32.500 -0.102 0.000 1.124 145 K HN 0.508 nan 8.250 nan 0.000 0.469 146 M N 4.892 124.056 119.600 -0.726 0.000 2.157 146 M HA 0.315 4.795 4.480 0.000 0.000 0.354 146 M C -0.601 175.323 176.300 -0.627 0.000 1.170 146 M CA -0.617 54.288 55.300 -0.658 0.000 1.060 146 M CB 0.214 32.206 32.600 -1.013 0.000 1.615 146 M HN 0.625 nan 8.290 nan 0.000 0.460 147 Y N 0.017 120.045 120.300 -0.453 0.000 2.725 147 Y HA 0.763 5.313 4.550 0.000 0.000 0.333 147 Y C -1.389 174.438 175.900 -0.121 0.000 1.242 147 Y CA -1.485 56.461 58.100 -0.256 0.000 1.059 147 Y CB 0.747 39.144 38.460 -0.105 0.000 1.306 147 Y HN 0.203 nan 8.280 nan 0.000 0.454 148 V N 2.738 122.658 119.914 0.010 0.000 2.407 148 V HA 0.532 4.652 4.120 0.000 0.000 0.278 148 V C -0.346 175.754 176.094 0.009 0.000 1.037 148 V CA -0.606 61.643 62.300 -0.085 0.000 0.900 148 V CB 1.173 32.974 31.823 -0.036 0.000 0.983 148 V HN 0.767 nan 8.190 nan 0.000 0.459 149 R N 3.867 124.308 120.500 -0.099 0.000 2.451 149 R HA 0.340 4.681 4.340 0.000 0.000 0.307 149 R C -0.276 176.010 176.300 -0.022 0.000 0.965 149 R CA -0.405 55.693 56.100 -0.004 0.000 0.865 149 R CB 0.683 30.966 30.300 -0.028 0.000 1.174 149 R HN 0.787 nan 8.270 nan 0.000 0.455 150 D N 3.446 123.850 120.400 0.007 0.000 2.708 150 D HA -0.182 4.459 4.640 0.000 0.000 0.236 150 D C 0.685 176.975 176.300 -0.016 0.000 1.146 150 D CA 2.174 56.173 54.000 -0.002 0.000 0.662 150 D CB -0.994 39.804 40.800 -0.004 0.000 1.059 150 D HN 1.077 nan 8.370 nan 0.000 0.428 151 G N -2.065 106.721 108.800 -0.022 0.000 2.162 151 G HA2 -0.238 3.723 3.960 0.000 0.000 0.260 151 G HA3 -0.238 3.723 3.960 0.000 0.000 0.260 151 G C 0.301 175.167 174.900 -0.057 0.000 0.976 151 G CA 0.347 45.429 45.100 -0.031 0.000 0.655 151 G HN 0.957 nan 8.290 nan 0.000 0.533 152 V N 1.148 121.013 119.914 -0.081 0.000 2.487 152 V HA 0.621 4.741 4.120 0.000 0.000 0.298 152 V C 0.418 176.400 176.094 -0.186 0.000 1.028 152 V CA -1.009 61.226 62.300 -0.109 0.000 0.860 152 V CB 1.743 33.526 31.823 -0.067 0.000 0.991 152 V HN 0.428 nan 8.190 nan 0.000 0.427 153 L N 5.491 126.556 121.223 -0.264 0.000 2.534 153 L HA 0.361 4.701 4.340 0.000 0.000 0.271 153 L C 0.276 177.067 176.870 -0.132 0.000 1.178 153 L CA 1.403 56.060 54.840 -0.304 0.000 0.907 153 L CB 0.382 42.103 42.059 -0.563 0.000 1.164 153 L HN 0.830 nan 8.230 nan 0.000 0.482 154 T N 3.963 118.335 114.554 -0.303 0.000 2.876 154 T HA 0.745 5.095 4.350 0.000 0.000 0.289 154 T C -0.114 174.394 174.700 -0.321 0.000 1.014 154 T CA -0.331 61.560 62.100 -0.348 0.000 0.986 154 T CB 1.671 70.153 68.868 -0.643 0.000 1.021 154 T HN 0.824 nan 8.240 nan 0.000 0.458 155 G N 1.600 110.354 108.800 -0.077 0.000 2.557 155 G HA2 0.590 4.550 3.960 0.000 0.000 0.310 155 G HA3 0.590 4.550 3.960 0.000 0.000 0.310 155 G C -1.439 173.466 174.900 0.008 0.000 1.328 155 G CA -0.568 44.538 45.100 0.012 0.000 0.945 155 G HN 0.527 nan 8.290 nan 0.000 0.494 156 D N 1.243 121.682 120.400 0.065 0.000 2.256 156 D HA 0.638 5.278 4.640 0.000 0.000 0.246 156 D C -0.019 176.305 176.300 0.040 0.000 1.042 156 D CA 0.042 54.095 54.000 0.087 0.000 0.841 156 D CB 2.315 43.222 40.800 0.177 0.000 1.223 156 D HN 0.306 nan 8.370 nan 0.000 0.470 157 I N 0.242 120.817 120.570 0.008 0.000 2.722 157 I HA 0.208 4.379 4.170 0.000 0.000 0.295 157 I C -0.251 175.796 176.117 -0.117 0.000 1.161 157 I CA -0.793 60.456 61.300 -0.085 0.000 1.032 157 I CB 2.487 40.335 38.000 -0.253 0.000 1.244 157 I HN -0.004 nan 8.210 nan 0.000 0.421 158 T N 6.274 120.768 114.554 -0.100 0.000 2.891 158 T HA 0.429 4.779 4.350 0.000 0.000 0.315 158 T C 0.083 174.700 174.700 -0.137 0.000 1.054 158 T CA -0.374 61.677 62.100 -0.082 0.000 0.958 158 T CB -0.099 68.750 68.868 -0.032 0.000 1.008 158 T HN 0.242 nan 8.240 nan 0.000 0.521 159 M N 2.470 121.947 119.600 -0.206 0.000 2.444 159 M HA 0.785 5.265 4.480 0.000 0.000 0.319 159 M C -0.002 176.359 176.300 0.101 0.000 1.183 159 M CA -0.884 54.299 55.300 -0.194 0.000 1.032 159 M CB 1.558 33.762 32.600 -0.661 0.000 1.569 159 M HN 0.542 nan 8.290 nan 0.000 0.468 160 A N 2.448 125.448 122.820 0.300 0.000 2.517 160 A HA 0.761 5.082 4.320 0.000 0.000 0.297 160 A C -1.568 176.249 177.584 0.388 0.000 1.050 160 A CA -0.666 51.564 52.037 0.322 0.000 0.694 160 A CB 1.375 20.500 19.000 0.208 0.000 1.277 160 A HN 0.787 nan 8.150 nan 0.000 0.400 161 L N 2.409 123.746 121.223 0.189 0.000 2.282 161 L HA 0.453 4.794 4.340 0.000 0.000 0.288 161 L C -0.344 176.535 176.870 0.014 0.000 1.033 161 L CA -0.903 53.901 54.840 -0.059 0.000 0.807 161 L CB 1.574 43.470 42.059 -0.272 0.000 1.209 161 L HN 0.750 nan 8.230 nan 0.000 0.423 162 L N 4.974 126.149 121.223 -0.079 0.000 2.380 162 L HA 0.382 4.722 4.340 0.000 0.000 0.273 162 L C -0.582 176.160 176.870 -0.214 0.000 1.138 162 L CA 0.558 55.204 54.840 -0.323 0.000 0.832 162 L CB 0.469 42.418 42.059 -0.183 0.000 1.124 162 L HN 0.406 nan 8.230 nan 0.000 0.454 163 L N 3.422 124.506 121.223 -0.231 0.000 2.304 163 L HA 0.497 4.837 4.340 0.000 0.000 0.268 163 L C 0.183 176.980 176.870 -0.121 0.000 1.010 163 L CA -1.019 53.731 54.840 -0.150 0.000 0.813 163 L CB 1.302 43.285 42.059 -0.125 0.000 1.315 163 L HN 0.557 nan 8.230 nan 0.000 0.445 164 E N 0.516 120.658 120.200 -0.097 0.000 2.376 164 E HA 0.256 4.606 4.350 0.000 0.000 0.266 164 E C 0.570 177.133 176.600 -0.062 0.000 1.009 164 E CA 0.848 57.206 56.400 -0.068 0.000 0.902 164 E CB 0.576 30.240 29.700 -0.060 0.000 0.972 164 E HN 0.851 nan 8.360 nan 0.000 0.439 165 G N 3.526 112.298 108.800 -0.047 0.000 2.184 165 G HA2 -0.329 3.631 3.960 0.000 0.000 0.206 165 G HA3 -0.329 3.631 3.960 0.000 0.000 0.206 165 G C 0.668 175.549 174.900 -0.031 0.000 0.995 165 G CA 0.177 45.256 45.100 -0.034 0.000 0.651 165 G HN 0.701 nan 8.290 nan 0.000 0.511 166 N N -1.703 116.965 118.700 -0.053 0.000 2.980 166 N HA -0.096 4.644 4.740 0.000 0.000 0.219 166 N C 0.793 176.263 175.510 -0.066 0.000 0.883 166 N CA 2.358 55.378 53.050 -0.051 0.000 1.018 166 N CB -1.409 37.077 38.487 -0.002 0.000 1.041 166 N HN 2.047 nan 8.380 nan 0.000 0.592 167 A N -0.663 122.120 122.820 -0.062 0.000 2.259 167 A HA 0.604 4.924 4.320 0.000 0.000 0.278 167 A C -0.117 177.391 177.584 -0.128 0.000 1.107 167 A CA 0.138 52.172 52.037 -0.005 0.000 0.828 167 A CB 0.253 19.269 19.000 0.027 0.000 1.111 167 A HN 0.482 nan 8.150 nan 0.000 0.498 168 H N -2.107 117.011 119.070 0.081 0.000 2.621 168 H HA 0.545 5.101 4.556 0.000 0.000 0.360 168 H C -1.667 173.777 175.328 0.193 0.000 1.163 168 H CA 0.062 56.178 56.048 0.114 0.000 1.194 168 H CB 1.577 31.396 29.762 0.095 0.000 1.649 168 H HN 0.587 nan 8.280 nan 0.000 0.532 169 Y N 2.196 122.591 120.300 0.157 0.000 2.363 169 Y HA 0.372 4.922 4.550 0.000 0.000 0.325 169 Y C -0.860 175.173 175.900 0.221 0.000 0.984 169 Y CA -1.019 57.172 58.100 0.151 0.000 1.248 169 Y CB 0.506 39.016 38.460 0.084 0.000 1.116 169 Y HN 0.506 nan 8.280 nan 0.000 0.470 170 R N 3.893 124.404 120.500 0.020 0.000 2.539 170 R HA 0.484 4.824 4.340 0.000 0.000 0.275 170 R C -0.998 175.214 176.300 -0.146 0.000 1.077 170 R CA -0.225 55.862 56.100 -0.022 0.000 1.097 170 R CB 1.167 31.480 30.300 0.022 0.000 1.018 170 R HN 0.780 nan 8.270 nan 0.000 0.483 171 C N 2.157 121.414 119.300 -0.071 0.000 2.701 171 C HA 0.338 4.798 4.460 0.000 0.000 0.336 171 C C -1.477 173.464 174.990 -0.080 0.000 1.123 171 C CA -0.720 58.175 59.018 -0.205 0.000 1.326 171 C CB 1.453 28.992 27.740 -0.335 0.000 1.833 171 C HN 0.697 nan 8.230 nan 0.000 0.473 172 D N 4.005 124.365 120.400 -0.066 0.000 2.233 172 D HA 0.516 5.156 4.640 0.000 0.000 0.240 172 D C -0.683 175.701 176.300 0.140 0.000 1.074 172 D CA 0.125 54.132 54.000 0.012 0.000 0.838 172 D CB 0.981 41.773 40.800 -0.013 0.000 1.124 172 D HN 0.350 nan 8.370 nan 0.000 0.475 173 F N 1.407 121.240 119.950 -0.196 0.000 2.422 173 F HA 0.473 5.000 4.527 0.000 0.000 0.333 173 F C 0.732 176.438 175.800 -0.157 0.000 1.095 173 F CA -0.950 56.922 58.000 -0.214 0.000 1.038 173 F CB 1.355 40.193 39.000 -0.269 0.000 1.156 173 F HN 0.107 nan 8.300 nan 0.000 0.483 174 R N 1.394 121.875 120.500 -0.031 0.000 2.510 174 R HA 0.572 4.912 4.340 0.000 0.000 0.294 174 R C -1.748 174.456 176.300 -0.161 0.000 1.056 174 R CA -0.253 55.808 56.100 -0.064 0.000 0.918 174 R CB 1.361 31.627 30.300 -0.057 0.000 1.187 174 R HN 0.712 nan 8.270 nan 0.000 0.437 175 T N 2.965 117.395 114.554 -0.207 0.000 2.829 175 T HA 0.401 4.752 4.350 0.000 0.000 0.280 175 T C -0.626 173.803 174.700 -0.451 0.000 0.999 175 T CA -0.630 61.234 62.100 -0.392 0.000 0.983 175 T CB 1.702 70.189 68.868 -0.635 0.000 0.968 175 T HN 0.645 nan 8.240 nan 0.000 0.446 176 T N 0.735 115.060 114.554 -0.381 0.000 2.823 176 T HA 0.682 5.032 4.350 0.000 0.000 0.279 176 T C -1.196 173.377 174.700 -0.212 0.000 0.998 176 T CA -0.774 61.183 62.100 -0.240 0.000 0.994 176 T CB 0.595 69.402 68.868 -0.103 0.000 0.960 176 T HN 0.453 nan 8.240 nan 0.000 0.448 177 Y N 1.096 121.486 120.300 0.150 0.000 2.341 177 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 177 Y C 0.404 176.463 175.900 0.264 0.000 0.965 177 Y CA -1.065 57.239 58.100 0.340 0.000 1.108 177 Y CB 2.066 40.767 38.460 0.401 0.000 1.180 177 Y HN 0.523 nan 8.280 nan 0.000 0.458 178 K N 2.308 123.021 120.400 0.521 0.000 2.507 178 K HA 0.739 5.059 4.320 0.000 0.000 0.252 178 K C -0.874 175.948 176.600 0.370 0.000 0.943 178 K CA -0.861 55.651 56.287 0.375 0.000 0.808 178 K CB 2.237 34.857 32.500 0.201 0.000 1.142 178 K HN 0.739 nan 8.250 nan 0.000 0.426 179 A N 2.579 125.562 122.820 0.272 0.000 2.407 179 A HA 0.132 4.452 4.320 0.000 0.000 0.248 179 A C 0.724 178.321 177.584 0.021 0.000 1.082 179 A CA -0.119 51.927 52.037 0.016 0.000 0.785 179 A CB 0.353 19.159 19.000 -0.323 0.000 1.020 179 A HN 0.843 nan 8.150 nan 0.000 0.489 180 K N 0.760 121.145 120.400 -0.025 0.000 2.097 180 K HA -0.083 4.237 4.320 0.000 0.000 0.205 180 K C 0.757 177.335 176.600 -0.037 0.000 1.050 180 K CA 1.228 57.498 56.287 -0.027 0.000 0.938 180 K CB 0.003 32.473 32.500 -0.050 0.000 0.718 180 K HN 0.842 nan 8.250 nan 0.000 0.442 181 E N 2.318 122.476 120.200 -0.069 0.000 2.259 181 E HA 0.034 4.384 4.350 0.000 0.000 0.281 181 E C -0.992 175.579 176.600 -0.049 0.000 1.037 181 E CA -0.310 56.053 56.400 -0.061 0.000 0.854 181 E CB 0.655 30.306 29.700 -0.081 0.000 1.051 181 E HN -0.014 nan 8.360 nan 0.000 0.409 182 K N 2.336 122.720 120.400 -0.027 0.000 2.295 182 K HA 0.282 4.602 4.320 0.000 0.000 0.270 182 K C 0.720 177.308 176.600 -0.020 0.000 1.011 182 K CA 0.513 56.793 56.287 -0.012 0.000 0.953 182 K CB 0.839 33.335 32.500 -0.006 0.000 0.956 182 K HN 0.849 nan 8.250 nan 0.000 0.477 183 G N 0.357 109.153 108.800 -0.007 0.000 2.176 183 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 183 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 183 G C 0.049 174.937 174.900 -0.021 0.000 0.986 183 G CA -0.220 44.873 45.100 -0.011 0.000 0.643 183 G HN 0.397 nan 8.290 nan 0.000 0.522 184 V N 2.244 122.132 119.914 -0.043 0.000 2.485 184 V HA 0.219 4.339 4.120 0.000 0.000 0.287 184 V C 1.279 177.392 176.094 0.031 0.000 1.022 184 V CA 0.288 62.530 62.300 -0.096 0.000 1.067 184 V CB 1.308 32.923 31.823 -0.346 0.000 0.967 184 V HN 0.469 nan 8.190 nan 0.000 0.479 185 K N 5.366 125.769 120.400 0.005 0.000 2.472 185 K HA 0.120 4.440 4.320 0.000 0.000 0.280 185 K C -0.481 176.177 176.600 0.095 0.000 1.028 185 K CA -0.228 56.078 56.287 0.032 0.000 1.045 185 K CB 0.194 32.690 32.500 -0.007 0.000 0.902 185 K HN 0.566 nan 8.250 nan 0.000 0.478 186 L N 7.330 128.577 121.223 0.040 0.000 2.371 186 L HA 0.333 4.673 4.340 0.000 0.000 0.272 186 L C -1.542 175.292 176.870 -0.060 0.000 1.124 186 L CA -1.901 52.903 54.840 -0.060 0.000 0.816 186 L CB 0.910 42.903 42.059 -0.110 0.000 1.129 186 L HN 0.709 nan 8.230 nan 0.000 0.448 187 P HA 0.236 nan 4.420 nan 0.000 0.278 187 P C -0.316 177.000 177.300 0.027 0.000 1.266 187 P CA -0.381 62.693 63.100 -0.043 0.000 0.807 187 P CB 1.081 32.741 31.700 -0.066 0.000 1.094 188 G N -0.712 108.131 108.800 0.073 0.000 2.557 188 G HA2 0.221 4.181 3.960 0.000 0.000 0.292 188 G HA3 0.221 4.181 3.960 0.000 0.000 0.292 188 G C -1.097 173.932 174.900 0.216 0.000 1.237 188 G CA -0.660 44.515 45.100 0.126 0.000 0.978 188 G HN 0.480 nan 8.290 nan 0.000 0.498 189 Y N 2.233 122.569 120.300 0.060 0.000 2.721 189 Y HA 0.224 4.774 4.550 0.000 0.000 0.329 189 Y C 1.099 176.964 175.900 -0.059 0.000 1.211 189 Y CA 0.826 58.907 58.100 -0.031 0.000 1.512 189 Y CB -0.026 38.385 38.460 -0.083 0.000 1.249 189 Y HN 0.702 nan 8.280 nan 0.000 0.549 190 H N 3.340 122.094 119.070 -0.526 0.000 2.928 190 H HA 0.475 5.031 4.556 0.000 0.000 0.285 190 H C -1.964 172.812 175.328 -0.920 0.000 1.438 190 H CA -1.237 54.510 56.048 -0.501 0.000 1.176 190 H CB 0.784 30.448 29.762 -0.163 0.000 1.864 190 H HN 0.459 nan 8.280 nan 0.000 0.567 191 F N -0.631 119.141 119.950 -0.297 0.000 2.593 191 F HA 0.602 5.129 4.527 0.000 0.000 0.320 191 F C -0.433 175.059 175.800 -0.512 0.000 1.060 191 F CA -1.057 56.642 58.000 -0.501 0.000 0.940 191 F CB 2.372 40.984 39.000 -0.646 0.000 1.268 191 F HN 0.303 nan 8.300 nan 0.000 0.475 192 V N 1.602 121.395 119.914 -0.202 0.000 2.488 192 V HA 0.291 4.412 4.120 0.000 0.000 0.293 192 V C -1.111 174.827 176.094 -0.260 0.000 1.027 192 V CA -0.865 61.262 62.300 -0.288 0.000 0.862 192 V CB 1.481 33.100 31.823 -0.340 0.000 1.008 192 V HN 0.608 nan 8.190 nan 0.000 0.428 193 D N 3.354 123.650 120.400 -0.173 0.000 2.345 193 D HA 0.438 5.078 4.640 0.000 0.000 0.247 193 D C -0.204 175.900 176.300 -0.326 0.000 1.108 193 D CA 0.170 54.108 54.000 -0.105 0.000 0.894 193 D CB 0.782 41.570 40.800 -0.020 0.000 1.203 193 D HN 0.523 nan 8.370 nan 0.000 0.430 194 H N -0.181 118.837 119.070 -0.086 0.000 2.865 194 H HA 0.497 5.053 4.556 0.000 0.000 0.372 194 H C -0.877 174.420 175.328 -0.051 0.000 1.173 194 H CA -0.695 55.292 56.048 -0.101 0.000 1.147 194 H CB 2.306 31.995 29.762 -0.122 0.000 1.805 194 H HN 0.325 nan 8.280 nan 0.000 0.553 195 C N 3.838 123.211 119.300 0.121 0.000 2.789 195 C HA 0.462 4.922 4.460 0.000 0.000 0.367 195 C C -0.721 174.353 174.990 0.140 0.000 1.062 195 C CA -0.493 58.608 59.018 0.139 0.000 1.297 195 C CB -0.851 26.994 27.740 0.175 0.000 1.794 195 C HN 0.754 nan 8.230 nan 0.000 0.474 196 I N 5.473 126.134 120.570 0.152 0.000 2.441 196 I HA 0.698 4.868 4.170 0.000 0.000 0.295 196 I C -0.759 175.511 176.117 0.255 0.000 0.994 196 I CA 0.069 61.469 61.300 0.167 0.000 1.144 196 I CB 1.491 39.568 38.000 0.128 0.000 1.314 196 I HN 0.770 nan 8.210 nan 0.000 0.445 197 E N 7.166 127.533 120.200 0.280 0.000 2.343 197 E HA 0.421 4.771 4.350 0.000 0.000 0.278 197 E C -1.229 175.532 176.600 0.268 0.000 0.910 197 E CA -0.757 55.811 56.400 0.279 0.000 0.757 197 E CB 2.769 32.629 29.700 0.265 0.000 1.218 197 E HN 0.478 nan 8.360 nan 0.000 0.435 198 I N 3.617 124.333 120.570 0.243 0.000 2.322 198 I HA 0.052 4.222 4.170 0.000 0.000 0.292 198 I C 1.083 177.303 176.117 0.172 0.000 1.060 198 I CA -0.036 61.395 61.300 0.219 0.000 1.309 198 I CB 0.478 38.621 38.000 0.238 0.000 1.415 198 I HN 0.537 nan 8.210 nan 0.000 0.492 199 L N 4.952 126.251 121.223 0.127 0.000 2.044 199 L HA -0.055 4.285 4.340 0.000 0.000 0.205 199 L C 0.880 177.757 176.870 0.011 0.000 1.075 199 L CA 0.898 55.773 54.840 0.058 0.000 0.747 199 L CB -0.377 41.696 42.059 0.025 0.000 0.903 199 L HN 0.714 nan 8.230 nan 0.000 0.435 200 S N -1.373 114.324 115.700 -0.005 0.000 2.570 200 S HA 0.635 5.105 4.470 0.000 0.000 0.270 200 S C -1.059 173.477 174.600 -0.108 0.000 1.149 200 S CA -0.881 57.250 58.200 -0.114 0.000 0.837 200 S CB 2.157 65.278 63.200 -0.132 0.000 1.124 200 S HN 0.424 nan 8.310 nan 0.000 0.465 201 H N -1.620 117.303 119.070 -0.245 0.000 3.024 201 H HA 0.684 5.240 4.556 0.000 0.000 0.324 201 H C -1.671 173.412 175.328 -0.407 0.000 1.347 201 H CA -0.801 55.016 56.048 -0.385 0.000 1.182 201 H CB 0.062 29.454 29.762 -0.617 0.000 1.889 201 H HN 0.638 nan 8.280 nan 0.000 0.528 202 D N 0.197 120.443 120.400 -0.257 0.000 2.466 202 D HA 0.218 4.858 4.640 0.000 0.000 0.262 202 D C 0.784 176.962 176.300 -0.204 0.000 1.177 202 D CA -0.860 53.005 54.000 -0.224 0.000 1.035 202 D CB 1.097 41.806 40.800 -0.150 0.000 1.105 202 D HN 0.680 nan 8.370 nan 0.000 0.551 203 K N -0.490 119.824 120.400 -0.144 0.000 2.030 203 K HA -0.189 4.131 4.320 0.000 0.000 0.222 203 K C 0.581 177.145 176.600 -0.060 0.000 1.056 203 K CA 1.923 58.154 56.287 -0.093 0.000 0.957 203 K CB -0.320 32.146 32.500 -0.056 0.000 0.727 203 K HN 0.488 nan 8.250 nan 0.000 0.452 204 D N -0.549 119.837 120.400 -0.024 0.000 2.395 204 D HA 0.042 4.682 4.640 0.000 0.000 0.226 204 D C -0.610 175.783 176.300 0.154 0.000 1.146 204 D CA -0.029 54.015 54.000 0.074 0.000 0.830 204 D CB 0.111 40.919 40.800 0.014 0.000 0.958 204 D HN 0.209 nan 8.370 nan 0.000 0.501 205 Y N 0.182 120.398 120.300 -0.140 0.000 3.491 205 Y HA -0.278 4.273 4.550 0.000 0.000 0.215 205 Y C 1.371 177.133 175.900 -0.230 0.000 1.219 205 Y CA -0.035 57.897 58.100 -0.281 0.000 1.485 205 Y CB -2.626 35.561 38.460 -0.455 0.000 1.450 205 Y HN 0.171 nan 8.280 nan 0.000 0.603 206 N N 0.587 119.268 118.700 -0.031 0.000 2.409 206 N HA -0.028 4.712 4.740 0.000 0.000 0.179 206 N C 0.224 175.711 175.510 -0.038 0.000 1.032 206 N CA 1.018 54.065 53.050 -0.005 0.000 0.898 206 N CB 0.183 38.667 38.487 -0.004 0.000 0.971 206 N HN 0.489 nan 8.380 nan 0.000 0.441 207 K N 0.773 121.114 120.400 -0.099 0.000 2.507 207 K HA 0.496 4.816 4.320 0.000 0.000 0.252 207 K C -1.255 175.241 176.600 -0.173 0.000 0.943 207 K CA -0.395 55.826 56.287 -0.110 0.000 0.808 207 K CB 2.981 35.429 32.500 -0.087 0.000 1.142 207 K HN -0.291 nan 8.250 nan 0.000 0.426 208 V N 2.368 122.165 119.914 -0.195 0.000 2.789 208 V HA 0.390 4.510 4.120 0.000 0.000 0.311 208 V C -0.766 175.259 176.094 -0.115 0.000 1.073 208 V CA -0.984 61.187 62.300 -0.215 0.000 0.921 208 V CB 2.203 33.734 31.823 -0.487 0.000 1.009 208 V HN 0.635 nan 8.190 nan 0.000 0.426 209 K N 3.375 123.742 120.400 -0.057 0.000 2.307 209 K HA 0.703 5.023 4.320 0.000 0.000 0.263 209 K C -1.655 174.977 176.600 0.054 0.000 0.973 209 K CA -0.550 55.730 56.287 -0.011 0.000 0.846 209 K CB 1.557 34.048 32.500 -0.015 0.000 1.100 209 K HN 0.520 nan 8.250 nan 0.000 0.438 210 L N 4.776 126.049 121.223 0.083 0.000 2.333 210 L HA 0.546 4.886 4.340 0.000 0.000 0.269 210 L C -1.682 175.315 176.870 0.211 0.000 1.010 210 L CA -0.636 54.303 54.840 0.164 0.000 0.818 210 L CB 1.452 43.623 42.059 0.186 0.000 1.306 210 L HN 0.684 nan 8.230 nan 0.000 0.430 211 Y N 2.662 123.018 120.300 0.093 0.000 2.534 211 Y HA 0.631 5.182 4.550 0.000 0.000 0.345 211 Y C -1.284 174.680 175.900 0.107 0.000 1.031 211 Y CA -0.627 57.517 58.100 0.074 0.000 1.022 211 Y CB 1.549 40.046 38.460 0.063 0.000 1.292 211 Y HN 0.721 nan 8.280 nan 0.000 0.459 212 E N 3.604 123.338 120.200 -0.777 0.000 2.308 212 E HA 0.245 4.595 4.350 0.000 0.000 0.275 212 E C -2.238 174.000 176.600 -0.604 0.000 0.890 212 E CA -0.759 55.347 56.400 -0.489 0.000 0.754 212 E CB 1.481 31.087 29.700 -0.157 0.000 1.207 212 E HN 0.792 nan 8.360 nan 0.000 0.426 213 H N 1.833 120.684 119.070 -0.365 0.000 2.609 213 H HA 0.751 5.307 4.556 0.000 0.000 0.344 213 H C -1.887 173.399 175.328 -0.070 0.000 1.040 213 H CA -0.243 55.702 56.048 -0.171 0.000 1.216 213 H CB 1.611 31.375 29.762 0.003 0.000 1.529 213 H HN 0.538 nan 8.280 nan 0.000 0.519 214 A N 4.252 126.920 122.820 -0.254 0.000 2.486 214 A HA 0.688 5.008 4.320 0.000 0.000 0.300 214 A C -1.625 175.739 177.584 -0.366 0.000 1.048 214 A CA -0.545 51.263 52.037 -0.382 0.000 0.696 214 A CB 1.446 20.249 19.000 -0.330 0.000 1.278 214 A HN 0.472 nan 8.150 nan 0.000 0.405 215 V N 1.251 120.941 119.914 -0.374 0.000 2.623 215 V HA 0.688 4.809 4.120 0.000 0.000 0.304 215 V C 0.395 176.354 176.094 -0.224 0.000 1.054 215 V CA -0.354 61.799 62.300 -0.244 0.000 0.882 215 V CB 1.562 33.284 31.823 -0.168 0.000 1.002 215 V HN 1.449 nan 8.190 nan 0.000 0.424 216 A N 3.923 126.525 122.820 -0.362 0.000 2.316 216 A HA 0.897 5.217 4.320 0.000 0.000 0.284 216 A C -0.343 177.149 177.584 -0.153 0.000 1.115 216 A CA 0.086 51.846 52.037 -0.461 0.000 0.812 216 A CB 0.313 18.567 19.000 -1.242 0.000 1.064 216 A HN 1.468 nan 8.150 nan 0.000 0.489 217 H N -2.304 116.744 119.070 -0.037 0.000 2.948 217 H HA 0.589 5.145 4.556 0.000 0.000 0.315 217 H C -0.391 175.114 175.328 0.296 0.000 1.360 217 H CA -0.144 55.953 56.048 0.082 0.000 1.125 217 H CB 0.750 30.539 29.762 0.045 0.000 1.844 217 H HN 0.163 nan 8.280 nan 0.000 0.529 218 S N 0.261 116.254 115.700 0.487 0.000 2.582 218 S HA 0.450 4.920 4.470 0.000 0.000 0.234 218 S C 1.040 175.952 174.600 0.519 0.000 0.961 218 S CA 0.008 58.525 58.200 0.528 0.000 0.953 218 S CB -0.327 63.139 63.200 0.444 0.000 0.800 218 S HN 1.146 nan 8.310 nan 0.000 0.471 219 G N 1.900 110.990 108.800 0.483 0.000 2.641 219 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 219 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 219 G C -0.347 174.572 174.900 0.032 0.000 1.315 219 G CA -0.607 44.488 45.100 -0.008 0.000 0.907 219 G HN 0.403 nan 8.290 nan 0.000 0.572 220 L N 2.016 123.214 121.223 -0.041 0.000 2.452 220 L HA 0.303 4.643 4.340 0.000 0.000 0.267 220 L C 0.055 176.946 176.870 0.035 0.000 1.188 220 L CA -0.804 54.029 54.840 -0.011 0.000 0.821 220 L CB 0.861 42.900 42.059 -0.034 0.000 1.102 220 L HN 0.664 nan 8.230 nan 0.000 0.470 221 P HA 0.055 nan 4.420 nan 0.000 0.234 221 P C -0.061 177.240 177.300 0.003 0.000 1.175 221 P CA 0.010 63.112 63.100 0.004 0.000 0.801 221 P CB 0.241 31.942 31.700 0.002 0.000 0.891 222 D N 0.000 120.412 120.400 0.020 0.000 6.856 222 D HA 0.000 4.640 4.640 0.000 0.000 0.175 222 D CA 0.000 54.006 54.000 0.010 0.000 0.868 222 D CB 0.000 40.812 40.800 0.019 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683