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 2btj_1_D DATA FIRST_RESID 1 DATA SEQUENCE GGAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA XXXXNRVFAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.967 174.900 0.112 0.000 0.946 1 G CA 0.000 45.193 45.100 0.156 0.000 0.502 2 G N -0.550 108.316 108.800 0.110 0.000 1.929 2 G HA2 0.294 4.254 3.960 -0.001 0.000 0.219 2 G HA3 0.294 4.254 3.960 -0.001 0.000 0.219 2 G C 1.727 176.674 174.900 0.079 0.000 2.200 2 G CA 1.921 47.064 45.100 0.071 0.000 1.552 2 G HN 1.960 nan 8.290 nan 0.000 0.498 3 A N 0.677 123.549 122.820 0.087 0.000 1.917 3 A HA 0.283 4.603 4.320 -0.001 0.000 0.219 3 A C 1.376 178.988 177.584 0.046 0.000 1.182 3 A CA 1.732 53.816 52.037 0.079 0.000 0.633 3 A CB -0.529 18.544 19.000 0.123 0.000 0.819 3 A HN 0.848 nan 8.150 nan 0.000 0.448 4 I N -0.017 120.599 120.570 0.077 0.000 2.353 4 I HA 0.275 4.444 4.170 -0.001 0.000 0.293 4 I C -0.363 175.850 176.117 0.160 0.000 0.992 4 I CA -0.708 60.604 61.300 0.021 0.000 1.268 4 I CB 1.561 39.541 38.000 -0.033 0.000 1.387 4 I HN -0.022 nan 8.210 nan 0.000 0.478 5 K N 7.320 127.771 120.400 0.084 0.000 2.098 5 K HA 0.353 4.673 4.320 -0.001 0.000 0.261 5 K C -1.782 174.979 176.600 0.268 0.000 0.987 5 K CA -1.883 54.493 56.287 0.148 0.000 0.916 5 K CB 0.654 33.186 32.500 0.053 0.000 1.039 5 K HN 0.129 nan 8.250 nan 0.000 0.455 6 P HA -0.140 nan 4.420 nan 0.000 0.220 6 P C -0.623 176.829 177.300 0.254 0.000 1.144 6 P CA 1.334 64.630 63.100 0.327 0.000 0.800 6 P CB 0.298 32.079 31.700 0.134 0.000 0.772 7 D N -0.972 119.534 120.400 0.176 0.000 2.593 7 D HA 0.362 5.001 4.640 -0.001 0.000 0.251 7 D C -0.628 175.751 176.300 0.131 0.000 1.140 7 D CA -0.157 53.936 54.000 0.154 0.000 0.855 7 D CB 0.632 41.494 40.800 0.104 0.000 1.267 7 D HN -0.235 nan 8.370 nan 0.000 0.532 8 M N 2.107 121.821 119.600 0.190 0.000 2.530 8 M HA 0.374 4.854 4.480 -0.001 0.000 0.307 8 M C -0.079 176.328 176.300 0.177 0.000 1.161 8 M CA -0.896 54.493 55.300 0.150 0.000 0.903 8 M CB 2.071 34.803 32.600 0.220 0.000 1.711 8 M HN -0.005 nan 8.290 nan 0.000 0.451 9 K N 2.260 122.707 120.400 0.078 0.000 2.087 9 K HA 0.733 5.052 4.320 -0.001 0.000 0.255 9 K C -0.609 176.049 176.600 0.097 0.000 0.988 9 K CA -0.395 55.927 56.287 0.058 0.000 0.915 9 K CB 1.231 33.727 32.500 -0.008 0.000 1.043 9 K HN 0.664 nan 8.250 nan 0.000 0.457 10 I N 1.776 122.384 120.570 0.062 0.000 2.478 10 I HA 0.182 4.351 4.170 -0.001 0.000 0.287 10 I C -0.171 175.935 176.117 -0.020 0.000 1.042 10 I CA -0.815 60.533 61.300 0.081 0.000 1.067 10 I CB 1.784 39.847 38.000 0.105 0.000 1.233 10 I HN 0.417 nan 8.210 nan 0.000 0.431 11 N N 8.312 126.944 118.700 -0.113 0.000 2.372 11 N HA 0.691 5.431 4.740 -0.001 0.000 0.291 11 N C -1.813 173.702 175.510 0.008 0.000 1.024 11 N CA -0.311 52.667 53.050 -0.120 0.000 0.873 11 N CB 2.573 40.832 38.487 -0.380 0.000 1.206 11 N HN 0.733 nan 8.380 nan 0.000 0.486 12 L N 2.123 123.381 121.223 0.058 0.000 2.518 12 L HA 0.599 4.939 4.340 -0.001 0.000 0.257 12 L C -1.584 175.343 176.870 0.094 0.000 0.980 12 L CA -0.779 54.116 54.840 0.091 0.000 0.837 12 L CB 2.098 44.216 42.059 0.099 0.000 1.410 12 L HN 0.687 nan 8.230 nan 0.000 0.410 13 R N 4.463 125.018 120.500 0.092 0.000 2.510 13 R HA 0.576 4.915 4.340 -0.001 0.000 0.287 13 R C -1.791 174.551 176.300 0.070 0.000 1.084 13 R CA -0.535 55.615 56.100 0.083 0.000 0.934 13 R CB 1.816 32.163 30.300 0.079 0.000 1.201 13 R HN 0.789 nan 8.270 nan 0.000 0.431 14 M N 3.475 123.122 119.600 0.079 0.000 2.311 14 M HA 0.431 4.911 4.480 -0.001 0.000 0.325 14 M C -1.441 174.876 176.300 0.029 0.000 1.061 14 M CA -0.444 54.899 55.300 0.071 0.000 0.957 14 M CB 1.921 34.596 32.600 0.125 0.000 1.646 14 M HN 0.769 nan 8.290 nan 0.000 0.434 15 E N 3.101 123.267 120.200 -0.057 0.000 2.248 15 E HA 0.806 5.155 4.350 -0.001 0.000 0.267 15 E C -1.149 175.203 176.600 -0.412 0.000 0.877 15 E CA -0.646 55.635 56.400 -0.199 0.000 0.759 15 E CB 2.279 31.933 29.700 -0.076 0.000 1.182 15 E HN 0.940 nan 8.360 nan 0.000 0.418 16 G N 2.345 110.588 108.800 -0.929 0.000 2.606 16 G HA2 0.314 4.273 3.960 -0.001 0.000 0.300 16 G HA3 0.314 4.273 3.960 -0.001 0.000 0.300 16 G C -1.697 172.539 174.900 -1.106 0.000 1.360 16 G CA -0.641 43.810 45.100 -1.082 0.000 0.783 16 G HN 0.448 nan 8.290 nan 0.000 0.484 17 N N -0.618 117.806 118.700 -0.461 0.000 2.503 17 N HA 0.463 5.202 4.740 -0.001 0.000 0.287 17 N C -1.857 173.822 175.510 0.282 0.000 1.096 17 N CA -0.206 52.874 53.050 0.050 0.000 0.936 17 N CB 2.312 40.917 38.487 0.195 0.000 1.570 17 N HN 0.375 nan 8.380 nan 0.000 0.504 18 V N 3.766 123.901 119.914 0.369 0.000 2.444 18 V HA 0.350 4.469 4.120 -0.001 0.000 0.294 18 V C 0.300 176.504 176.094 0.185 0.000 1.022 18 V CA -0.644 61.748 62.300 0.153 0.000 0.850 18 V CB 1.191 32.711 31.823 -0.506 0.000 0.992 18 V HN 0.832 nan 8.190 nan 0.000 0.426 19 N N 3.848 122.666 118.700 0.196 0.000 2.696 19 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 19 N C 1.117 176.742 175.510 0.192 0.000 1.090 19 N CA 1.918 55.080 53.050 0.187 0.000 0.716 19 N CB -0.906 37.697 38.487 0.195 0.000 1.020 19 N HN 1.464 nan 8.380 nan 0.000 0.548 20 G N -1.997 106.923 108.800 0.200 0.000 2.195 20 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.246 20 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.246 20 G C -0.130 174.919 174.900 0.249 0.000 0.984 20 G CA 0.365 45.578 45.100 0.189 0.000 0.633 20 G HN 0.787 nan 8.290 nan 0.000 0.525 21 H N 0.526 119.747 119.070 0.252 0.000 2.705 21 H HA 0.595 5.151 4.556 -0.001 0.000 0.291 21 H C 0.443 176.025 175.328 0.423 0.000 1.085 21 H CA -0.315 55.931 56.048 0.329 0.000 1.357 21 H CB 0.253 30.250 29.762 0.391 0.000 1.419 21 H HN 0.464 nan 8.280 nan 0.000 0.462 22 H N 5.007 124.015 119.070 -0.104 0.000 2.629 22 H HA 0.373 4.929 4.556 -0.000 0.000 0.357 22 H C -1.026 174.327 175.328 0.042 0.000 1.121 22 H CA -0.025 55.971 56.048 -0.086 0.000 1.406 22 H CB 0.204 29.898 29.762 -0.114 0.000 1.456 22 H HN 0.526 nan 8.280 nan 0.000 0.579 23 F N 1.081 120.559 119.950 -0.787 0.000 2.719 23 F HA 0.562 5.089 4.527 -0.001 0.000 0.309 23 F C -2.284 173.248 175.800 -0.446 0.000 1.138 23 F CA -1.167 56.554 58.000 -0.465 0.000 0.943 23 F CB 0.457 39.425 39.000 -0.055 0.000 1.304 23 F HN 0.344 nan 8.300 nan 0.000 0.445 24 V N 3.050 122.966 119.914 0.003 0.000 2.638 24 V HA 0.621 4.741 4.120 -0.001 0.000 0.306 24 V C -0.644 175.541 176.094 0.150 0.000 1.052 24 V CA -0.672 61.647 62.300 0.032 0.000 0.885 24 V CB 1.940 33.775 31.823 0.020 0.000 0.999 24 V HN 0.758 nan 8.190 nan 0.000 0.424 25 I N 3.300 123.966 120.570 0.160 0.000 2.499 25 I HA 0.483 4.653 4.170 -0.001 0.000 0.288 25 I C -1.152 175.040 176.117 0.124 0.000 1.048 25 I CA -0.524 60.870 61.300 0.156 0.000 1.062 25 I CB 2.293 40.400 38.000 0.178 0.000 1.238 25 I HN 0.472 nan 8.210 nan 0.000 0.426 26 D N 4.167 124.634 120.400 0.111 0.000 2.193 26 D HA 0.643 5.283 4.640 -0.001 0.000 0.249 26 D C -0.027 176.332 176.300 0.098 0.000 1.034 26 D CA 0.008 54.066 54.000 0.096 0.000 0.902 26 D CB 2.290 43.138 40.800 0.081 0.000 1.182 26 D HN 0.707 nan 8.370 nan 0.000 0.436 27 G N 0.148 109.001 108.800 0.089 0.000 2.591 27 G HA2 0.500 4.459 3.960 -0.001 0.000 0.306 27 G HA3 0.500 4.459 3.960 -0.001 0.000 0.306 27 G C -1.567 173.369 174.900 0.059 0.000 1.334 27 G CA -0.631 44.519 45.100 0.083 0.000 0.981 27 G HN 0.376 nan 8.290 nan 0.000 0.491 28 D N 0.081 120.510 120.400 0.048 0.000 2.855 28 D HA 0.650 5.289 4.640 -0.001 0.000 0.241 28 D C 0.250 176.565 176.300 0.025 0.000 1.277 28 D CA 0.052 54.070 54.000 0.030 0.000 0.918 28 D CB 1.461 42.278 40.800 0.028 0.000 1.462 28 D HN 0.768 nan 8.370 nan 0.000 0.559 29 G N 0.994 109.804 108.800 0.017 0.000 2.706 29 G HA2 0.737 4.696 3.960 -0.001 0.000 0.307 29 G HA3 0.737 4.696 3.960 -0.001 0.000 0.307 29 G C -1.000 173.907 174.900 0.011 0.000 1.307 29 G CA -0.242 44.864 45.100 0.009 0.000 0.790 29 G HN 0.800 nan 8.290 nan 0.000 0.503 30 T N -3.497 111.053 114.554 -0.006 0.000 2.843 30 T HA 0.860 5.210 4.350 -0.001 0.000 0.302 30 T C -0.179 174.498 174.700 -0.039 0.000 1.232 30 T CA 0.056 62.172 62.100 0.027 0.000 1.009 30 T CB 1.852 70.750 68.868 0.049 0.000 1.254 30 T HN 2.115 nan 8.240 nan 0.000 0.504 31 G N 0.072 108.918 108.800 0.077 0.000 2.623 31 G HA2 0.614 4.574 3.960 -0.001 0.000 0.290 31 G HA3 0.614 4.574 3.960 -0.001 0.000 0.290 31 G C -1.951 173.179 174.900 0.383 0.000 1.437 31 G CA -1.134 44.006 45.100 0.067 0.000 0.798 31 G HN 0.753 nan 8.290 nan 0.000 0.488 32 K N 2.071 122.701 120.400 0.384 0.000 2.540 32 K HA 0.287 4.607 4.320 -0.001 0.000 0.218 32 K C -1.771 175.049 176.600 0.367 0.000 1.017 32 K CA -1.774 54.718 56.287 0.342 0.000 1.029 32 K CB 2.878 35.518 32.500 0.234 0.000 1.348 32 K HN 0.198 nan 8.250 nan 0.000 0.508 33 P HA -0.221 nan 4.420 nan 0.000 0.216 33 P C 0.777 177.957 177.300 -0.199 0.000 1.157 33 P CA 1.578 64.566 63.100 -0.186 0.000 0.880 33 P CB 0.050 31.406 31.700 -0.574 0.000 0.791 34 F N 0.187 120.191 119.950 0.090 0.000 2.502 34 F HA 0.008 4.535 4.527 -0.001 0.000 0.298 34 F C 2.215 178.084 175.800 0.114 0.000 1.111 34 F CA 0.872 58.927 58.000 0.091 0.000 1.445 34 F CB -0.772 38.271 39.000 0.071 0.000 1.081 34 F HN -0.007 nan 8.300 nan 0.000 0.558 35 E N -0.406 119.956 120.200 0.270 0.000 2.472 35 E HA 0.177 4.527 4.350 -0.001 0.000 0.196 35 E C 1.516 178.253 176.600 0.228 0.000 1.033 35 E CA 0.375 56.907 56.400 0.221 0.000 0.886 35 E CB 0.173 29.983 29.700 0.182 0.000 0.944 35 E HN 0.301 nan 8.360 nan 0.000 0.492 36 G N 2.436 111.365 108.800 0.215 0.000 2.273 36 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.280 36 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.280 36 G C -0.246 174.804 174.900 0.250 0.000 1.047 36 G CA 0.629 45.858 45.100 0.215 0.000 0.869 36 G HN 0.139 nan 8.290 nan 0.000 0.502 37 K N -0.433 120.090 120.400 0.206 0.000 2.426 37 K HA 0.698 5.018 4.320 -0.001 0.000 0.251 37 K C -0.047 176.496 176.600 -0.095 0.000 0.941 37 K CA -0.812 55.489 56.287 0.022 0.000 0.808 37 K CB 2.029 34.557 32.500 0.046 0.000 1.265 37 K HN 0.563 nan 8.250 nan 0.000 0.432 38 Q N -0.570 119.036 119.800 -0.322 0.000 2.527 38 Q HA 0.592 4.932 4.340 -0.001 0.000 0.280 38 Q C -1.588 174.287 176.000 -0.208 0.000 0.977 38 Q CA -1.054 54.497 55.803 -0.420 0.000 0.837 38 Q CB 2.010 30.170 28.738 -0.964 0.000 1.454 38 Q HN 0.611 nan 8.270 nan 0.000 0.387 39 S N 1.533 117.183 115.700 -0.083 0.000 2.564 39 S HA 0.863 5.332 4.470 -0.001 0.000 0.274 39 S C -0.846 173.758 174.600 0.006 0.000 1.124 39 S CA -0.773 57.466 58.200 0.065 0.000 0.869 39 S CB 2.115 65.423 63.200 0.180 0.000 1.105 39 S HN 0.886 nan 8.310 nan 0.000 0.472 40 M N 1.758 121.383 119.600 0.041 0.000 2.465 40 M HA 0.454 4.934 4.480 -0.001 0.000 0.284 40 M C -2.410 173.922 176.300 0.054 0.000 1.212 40 M CA -0.325 54.997 55.300 0.037 0.000 0.910 40 M CB 2.108 34.730 32.600 0.037 0.000 1.725 40 M HN 0.757 nan 8.290 nan 0.000 0.477 41 D N 4.958 125.384 120.400 0.045 0.000 2.280 41 D HA 0.518 5.157 4.640 -0.001 0.000 0.236 41 D C -1.048 175.286 176.300 0.058 0.000 1.082 41 D CA -0.051 53.973 54.000 0.039 0.000 0.834 41 D CB 1.565 42.379 40.800 0.022 0.000 1.100 41 D HN 0.510 nan 8.370 nan 0.000 0.486 42 L N 1.496 122.762 121.223 0.072 0.000 2.331 42 L HA 0.496 4.835 4.340 -0.001 0.000 0.275 42 L C 0.286 177.210 176.870 0.090 0.000 1.022 42 L CA -0.645 54.263 54.840 0.114 0.000 0.812 42 L CB 1.886 44.073 42.059 0.214 0.000 1.257 42 L HN 0.239 nan 8.230 nan 0.000 0.435 43 E N 1.247 121.510 120.200 0.106 0.000 2.278 43 E HA 0.337 4.687 4.350 -0.001 0.000 0.272 43 E C -1.607 175.060 176.600 0.112 0.000 0.890 43 E CA -0.685 55.767 56.400 0.086 0.000 0.770 43 E CB 2.393 32.129 29.700 0.059 0.000 1.212 43 E HN 0.308 nan 8.360 nan 0.000 0.415 44 V N 6.381 126.364 119.914 0.115 0.000 2.397 44 V HA 0.038 4.158 4.120 -0.001 0.000 0.262 44 V C 1.116 177.267 176.094 0.095 0.000 1.047 44 V CA 0.030 62.402 62.300 0.121 0.000 1.003 44 V CB 0.672 32.563 31.823 0.112 0.000 1.037 44 V HN 0.644 nan 8.190 nan 0.000 0.480 45 K N 3.198 123.656 120.400 0.097 0.000 2.186 45 K HA 0.161 4.480 4.320 -0.001 0.000 0.202 45 K C 0.433 177.084 176.600 0.085 0.000 1.052 45 K CA 0.725 57.061 56.287 0.082 0.000 0.965 45 K CB 0.481 33.028 32.500 0.078 0.000 0.746 45 K HN 0.705 nan 8.250 nan 0.000 0.457 46 E N -1.206 119.052 120.200 0.097 0.000 2.331 46 E HA 0.409 4.759 4.350 -0.001 0.000 0.275 46 E C -0.213 176.461 176.600 0.124 0.000 0.895 46 E CA -0.217 56.244 56.400 0.103 0.000 0.753 46 E CB 2.129 31.894 29.700 0.108 0.000 1.216 46 E HN 0.168 nan 8.360 nan 0.000 0.434 47 G N 1.806 110.691 108.800 0.142 0.000 2.176 47 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.232 47 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.232 47 G C 0.484 175.566 174.900 0.305 0.000 0.986 47 G CA -0.315 44.920 45.100 0.225 0.000 0.643 47 G HN 0.758 nan 8.290 nan 0.000 0.522 48 G N 1.010 109.904 108.800 0.157 0.000 2.432 48 G HA2 0.607 4.567 3.960 -0.001 0.000 0.257 48 G HA3 0.607 4.567 3.960 -0.001 0.000 0.257 48 G C -1.226 173.719 174.900 0.075 0.000 1.238 48 G CA -0.167 44.985 45.100 0.086 0.000 0.838 48 G HN 0.364 nan 8.290 nan 0.000 0.547 49 P HA 0.247 nan 4.420 nan 0.000 0.285 49 P C -0.053 177.154 177.300 -0.156 0.000 1.259 49 P CA -0.481 62.593 63.100 -0.044 0.000 0.794 49 P CB 1.445 33.119 31.700 -0.044 0.000 0.940 50 L N 5.563 126.621 121.223 -0.274 0.000 2.513 50 L HA 0.066 4.406 4.340 -0.001 0.000 0.272 50 L C -0.916 175.556 176.870 -0.664 0.000 1.187 50 L CA -1.105 53.355 54.840 -0.633 0.000 0.895 50 L CB 0.128 41.591 42.059 -0.993 0.000 1.147 50 L HN 0.326 nan 8.230 nan 0.000 0.483 51 P HA 0.052 nan 4.420 nan 0.000 0.256 51 P C -0.705 176.443 177.300 -0.253 0.000 1.384 51 P CA 0.229 63.093 63.100 -0.392 0.000 0.879 51 P CB -0.172 31.331 31.700 -0.328 0.000 1.403 52 F N -2.549 117.207 119.950 -0.324 0.000 2.643 52 F HA 0.780 5.307 4.527 -0.001 0.000 0.314 52 F C -0.617 174.946 175.800 -0.395 0.000 1.096 52 F CA -2.444 55.343 58.000 -0.355 0.000 0.953 52 F CB 0.392 39.169 39.000 -0.373 0.000 1.345 52 F HN -0.205 nan 8.300 nan 0.000 0.468 53 A N 1.807 124.530 122.820 -0.162 0.000 2.537 53 A HA 0.109 4.429 4.320 -0.001 0.000 0.260 53 A C 0.673 178.140 177.584 -0.195 0.000 1.082 53 A CA -0.099 51.777 52.037 -0.268 0.000 0.765 53 A CB -1.020 17.817 19.000 -0.270 0.000 1.019 53 A HN 0.937 nan 8.150 nan 0.000 0.507 54 F N 2.033 121.666 119.950 -0.529 0.000 2.202 54 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 54 F C 1.670 177.377 175.800 -0.155 0.000 1.082 54 F CA 2.321 60.083 58.000 -0.396 0.000 1.313 54 F CB 0.146 38.849 39.000 -0.496 0.000 1.024 54 F HN 0.710 nan 8.300 nan 0.000 0.495 55 D N 0.783 121.207 120.400 0.039 0.000 2.190 55 D HA -0.233 4.407 4.640 -0.001 0.000 0.200 55 D C 2.291 178.756 176.300 0.275 0.000 0.992 55 D CA 1.872 55.935 54.000 0.105 0.000 0.854 55 D CB -0.549 40.141 40.800 -0.183 0.000 0.936 55 D HN 0.579 nan 8.370 nan 0.000 0.462 56 I N -1.896 118.776 120.570 0.171 0.000 2.700 56 I HA -0.172 3.998 4.170 -0.001 0.000 0.261 56 I C 1.831 178.170 176.117 0.370 0.000 1.219 56 I CA 1.032 62.611 61.300 0.466 0.000 1.463 56 I CB -0.308 37.859 38.000 0.278 0.000 1.092 56 I HN -0.085 nan 8.210 nan 0.000 0.452 57 L N 1.148 122.335 121.223 -0.061 0.000 2.416 57 L HA 0.013 4.353 4.340 -0.001 0.000 0.216 57 L C 2.816 179.691 176.870 0.008 0.000 1.098 57 L CA 0.996 55.625 54.840 -0.353 0.000 0.840 57 L CB -0.930 40.674 42.059 -0.759 0.000 0.981 57 L HN 0.372 nan 8.230 nan 0.000 0.462 58 T N -2.448 112.230 114.554 0.207 0.000 2.653 58 T HA -0.290 4.060 4.350 -0.001 0.000 0.268 58 T C 1.861 176.689 174.700 0.213 0.000 1.035 58 T CA 2.154 64.426 62.100 0.286 0.000 1.154 58 T CB -1.170 67.954 68.868 0.428 0.000 0.862 58 T HN 0.461 nan 8.240 nan 0.000 0.441 59 T N 0.010 114.668 114.554 0.173 0.000 3.113 59 T HA 0.479 4.828 4.350 -0.001 0.000 0.263 59 T C 0.883 175.640 174.700 0.094 0.000 1.143 59 T CA 0.239 62.364 62.100 0.042 0.000 1.090 59 T CB -0.600 68.233 68.868 -0.058 0.000 0.922 59 T HN 0.756 nan 8.240 nan 0.000 0.521 66 R N 1.802 122.219 120.500 -0.139 0.000 2.397 66 R HA 0.107 4.446 4.340 -0.001 0.000 0.213 66 R C 1.061 177.043 176.300 -0.530 0.000 1.102 66 R CA 0.910 56.637 56.100 -0.621 0.000 1.040 66 R CB -0.403 28.836 30.300 -1.769 0.000 0.844 66 R HN 0.473 nan 8.270 nan 0.000 0.478 67 V N -0.231 119.505 119.914 -0.297 0.000 2.515 67 V HA -0.133 3.986 4.120 -0.001 0.000 0.250 67 V C 0.677 176.500 176.094 -0.453 0.000 1.058 67 V CA 1.137 63.225 62.300 -0.354 0.000 1.064 67 V CB -0.500 30.960 31.823 -0.605 0.000 0.675 67 V HN 0.141 nan 8.190 nan 0.000 0.461 68 F N 1.229 121.079 119.950 -0.166 0.000 2.626 68 F HA 0.578 5.105 4.527 -0.001 0.000 0.353 68 F C 0.445 176.197 175.800 -0.080 0.000 1.230 68 F CA 0.229 58.164 58.000 -0.109 0.000 1.298 68 F CB -0.155 38.791 39.000 -0.090 0.000 1.670 68 F HN 0.069 nan 8.300 nan 0.000 0.633 69 A N 1.571 124.421 122.820 0.049 0.000 2.513 69 A HA 0.366 4.685 4.320 -0.001 0.000 0.296 69 A C -0.794 176.847 177.584 0.095 0.000 1.052 69 A CA -0.809 51.251 52.037 0.037 0.000 0.714 69 A CB 0.925 19.925 19.000 -0.000 0.000 1.279 69 A HN 0.407 nan 8.150 nan 0.000 0.397 70 E N 1.994 122.224 120.200 0.051 0.000 2.104 70 E HA 0.305 4.654 4.350 -0.001 0.000 0.278 70 E C -1.426 175.193 176.600 0.031 0.000 1.127 70 E CA 0.089 56.546 56.400 0.094 0.000 0.897 70 E CB 0.229 29.995 29.700 0.109 0.000 1.043 70 E HN 0.520 nan 8.360 nan 0.000 0.410 71 Y N 4.804 125.112 120.300 0.013 0.000 2.320 71 Y HA 0.292 4.841 4.550 -0.001 0.000 0.334 71 Y C -1.853 174.042 175.900 -0.008 0.000 1.055 71 Y CA -2.110 55.976 58.100 -0.023 0.000 1.143 71 Y CB 1.234 39.665 38.460 -0.048 0.000 1.193 71 Y HN 0.549 nan 8.280 nan 0.000 0.477 72 P HA 0.128 nan 4.420 nan 0.000 0.276 72 P C -0.047 177.272 177.300 0.031 0.000 1.244 72 P CA -0.292 62.835 63.100 0.045 0.000 0.801 72 P CB 0.986 32.687 31.700 0.001 0.000 1.006 73 D N -0.288 120.180 120.400 0.113 0.000 2.221 73 D HA -0.177 4.463 4.640 -0.001 0.000 0.204 73 D C 1.449 177.804 176.300 0.092 0.000 0.982 73 D CA 1.579 55.640 54.000 0.102 0.000 0.857 73 D CB -0.617 40.253 40.800 0.116 0.000 0.934 73 D HN 0.673 nan 8.370 nan 0.000 0.475 74 H N -1.240 117.865 119.070 0.057 0.000 2.555 74 H HA 0.245 4.801 4.556 -0.001 0.000 0.269 74 H C 0.409 175.758 175.328 0.036 0.000 0.988 74 H CA 0.037 56.112 56.048 0.045 0.000 1.178 74 H CB -0.093 29.697 29.762 0.046 0.000 1.373 74 H HN 0.050 nan 8.280 nan 0.000 0.588 75 I N 1.829 122.210 120.570 -0.316 0.000 2.404 75 I HA 0.113 4.282 4.170 -0.001 0.000 0.293 75 I C -0.356 175.697 176.117 -0.107 0.000 0.992 75 I CA -1.461 59.696 61.300 -0.238 0.000 1.149 75 I CB 1.772 39.565 38.000 -0.345 0.000 1.315 75 I HN 0.128 nan 8.210 nan 0.000 0.446 76 Q N 5.081 124.802 119.800 -0.132 0.000 2.274 76 Q HA -0.048 4.292 4.340 -0.001 0.000 0.280 76 Q C -0.484 175.337 176.000 -0.298 0.000 1.047 76 Q CA 0.541 56.255 55.803 -0.148 0.000 0.907 76 Q CB 0.487 29.160 28.738 -0.108 0.000 1.171 76 Q HN 0.423 nan 8.270 nan 0.000 0.381 77 D N 4.092 124.268 120.400 -0.373 0.000 2.500 77 D HA -0.004 4.635 4.640 -0.001 0.000 0.219 77 D C -0.059 175.937 176.300 -0.508 0.000 1.137 77 D CA -0.268 53.301 54.000 -0.718 0.000 0.946 77 D CB -0.087 40.395 40.800 -0.529 0.000 1.022 77 D HN 0.786 nan 8.370 nan 0.000 0.518 78 Y N 3.162 123.020 120.300 -0.737 0.000 2.207 78 Y HA -0.257 4.293 4.550 -0.001 0.000 0.287 78 Y C 1.178 176.569 175.900 -0.848 0.000 1.156 78 Y CA 1.787 59.417 58.100 -0.783 0.000 1.182 78 Y CB -0.137 37.726 38.460 -0.995 0.000 0.979 78 Y HN 0.313 nan 8.280 nan 0.000 0.521 79 F N -0.065 119.650 119.950 -0.392 0.000 2.128 79 F HA -0.104 4.423 4.527 -0.001 0.000 0.295 79 F C 2.278 177.962 175.800 -0.192 0.000 1.100 79 F CA 1.488 59.217 58.000 -0.452 0.000 1.260 79 F CB -0.591 38.133 39.000 -0.460 0.000 1.009 79 F HN -0.207 nan 8.300 nan 0.000 0.476 80 K N -0.043 120.322 120.400 -0.059 0.000 2.211 80 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 80 K C 1.825 178.445 176.600 0.034 0.000 1.050 80 K CA 0.795 57.082 56.287 0.001 0.000 0.945 80 K CB -0.197 32.226 32.500 -0.128 0.000 0.732 80 K HN 0.262 nan 8.250 nan 0.000 0.451 81 Q N 0.023 119.746 119.800 -0.129 0.000 2.472 81 Q HA 0.034 4.374 4.340 -0.001 0.000 0.208 81 Q C 1.488 177.366 176.000 -0.203 0.000 0.958 81 Q CA 0.673 56.384 55.803 -0.153 0.000 0.932 81 Q CB 0.423 29.023 28.738 -0.230 0.000 1.007 81 Q HN 0.130 nan 8.270 nan 0.000 0.508 82 S N 0.051 115.601 115.700 -0.250 0.000 2.527 82 S HA 0.095 4.565 4.470 -0.001 0.000 0.222 82 S C 0.225 174.600 174.600 -0.375 0.000 0.985 82 S CA 0.155 58.125 58.200 -0.384 0.000 0.921 82 S CB 0.070 62.956 63.200 -0.524 0.000 0.772 82 S HN 0.157 nan 8.310 nan 0.000 0.529 83 F N 1.660 121.613 119.950 0.005 0.000 2.457 83 F HA 0.368 4.895 4.527 -0.001 0.000 0.330 83 F C -1.024 174.792 175.800 0.026 0.000 1.069 83 F CA -2.119 55.924 58.000 0.071 0.000 1.009 83 F CB 0.193 39.282 39.000 0.148 0.000 1.276 83 F HN -0.160 nan 8.300 nan 0.000 0.492 84 P HA -0.151 nan 4.420 nan 0.000 0.223 84 P C 1.263 178.656 177.300 0.155 0.000 1.151 84 P CA 1.154 64.409 63.100 0.259 0.000 0.787 84 P CB 0.312 32.099 31.700 0.145 0.000 0.788 85 K N 0.518 120.919 120.400 0.001 0.000 2.063 85 K HA 0.056 4.376 4.320 -0.001 0.000 0.208 85 K C 1.182 177.684 176.600 -0.164 0.000 1.048 85 K CA 1.587 57.838 56.287 -0.060 0.000 0.928 85 K CB -0.862 31.591 32.500 -0.079 0.000 0.713 85 K HN 0.350 nan 8.250 nan 0.000 0.442 86 G N -2.045 106.458 108.800 -0.495 0.000 2.526 86 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.250 86 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.250 86 G C -1.008 173.691 174.900 -0.335 0.000 1.289 86 G CA -0.318 44.307 45.100 -0.793 0.000 0.947 86 G HN 0.608 nan 8.290 nan 0.000 0.517 87 Y N -2.221 117.889 120.300 -0.316 0.000 2.764 87 Y HA 0.869 5.418 4.550 -0.001 0.000 0.331 87 Y C -0.174 175.763 175.900 0.061 0.000 1.280 87 Y CA -0.503 57.552 58.100 -0.076 0.000 1.065 87 Y CB 0.945 39.412 38.460 0.012 0.000 1.319 87 Y HN 2.050 nan 8.280 nan 0.000 0.453 88 S N 0.889 116.576 115.700 -0.021 0.000 2.564 88 S HA 0.788 5.258 4.470 -0.001 0.000 0.274 88 S C -1.643 173.051 174.600 0.156 0.000 1.124 88 S CA -0.683 57.417 58.200 -0.166 0.000 0.869 88 S CB 1.863 64.985 63.200 -0.129 0.000 1.105 88 S HN 1.443 nan 8.310 nan 0.000 0.472 89 W N 0.629 121.932 121.300 0.004 0.000 2.864 89 W HA 0.795 5.455 4.660 -0.001 0.000 0.343 89 W C -1.257 175.210 176.519 -0.087 0.000 1.109 89 W CA -0.783 56.565 57.345 0.004 0.000 1.192 89 W CB 0.881 30.369 29.460 0.047 0.000 1.426 89 W HN 0.743 nan 8.180 nan 0.000 0.529 90 E N 1.784 122.145 120.200 0.268 0.000 2.288 90 E HA 0.592 4.941 4.350 -0.001 0.000 0.268 90 E C -1.232 175.472 176.600 0.174 0.000 0.885 90 E CA -1.138 55.351 56.400 0.150 0.000 0.767 90 E CB 3.618 33.321 29.700 0.005 0.000 1.220 90 E HN 0.402 nan 8.360 nan 0.000 0.427 91 R N 0.853 121.430 120.500 0.128 0.000 2.668 91 R HA 0.387 4.726 4.340 -0.001 0.000 0.272 91 R C -1.623 174.584 176.300 -0.154 0.000 1.019 91 R CA -0.495 55.567 56.100 -0.064 0.000 0.894 91 R CB 1.809 32.018 30.300 -0.151 0.000 1.228 91 R HN 0.652 nan 8.270 nan 0.000 0.460 92 S N 3.664 119.236 115.700 -0.213 0.000 2.478 92 S HA 0.549 5.019 4.470 -0.001 0.000 0.312 92 S C -0.980 173.448 174.600 -0.287 0.000 1.094 92 S CA -0.860 57.220 58.200 -0.201 0.000 1.081 92 S CB 1.414 64.538 63.200 -0.126 0.000 1.007 92 S HN 0.348 nan 8.310 nan 0.000 0.475 93 L N 3.196 124.250 121.223 -0.281 0.000 2.301 93 L HA 0.436 4.775 4.340 -0.001 0.000 0.278 93 L C 0.043 176.798 176.870 -0.192 0.000 1.022 93 L CA -0.077 54.569 54.840 -0.324 0.000 0.854 93 L CB 1.334 43.227 42.059 -0.276 0.000 1.226 93 L HN 0.763 nan 8.230 nan 0.000 0.429 94 T N 3.598 118.041 114.554 -0.185 0.000 2.781 94 T HA 0.501 4.851 4.350 -0.001 0.000 0.305 94 T C -0.060 174.549 174.700 -0.152 0.000 1.001 94 T CA -0.222 61.825 62.100 -0.089 0.000 0.950 94 T CB -0.147 68.693 68.868 -0.047 0.000 0.955 94 T HN 0.001 nan 8.240 nan 0.000 0.471 95 F N 2.006 121.965 119.950 0.014 0.000 2.382 95 F HA 0.234 4.761 4.527 -0.001 0.000 0.331 95 F C 1.933 177.705 175.800 -0.047 0.000 1.121 95 F CA -1.152 56.812 58.000 -0.061 0.000 1.183 95 F CB 0.764 39.769 39.000 0.008 0.000 1.207 95 F HN 0.623 nan 8.300 nan 0.000 0.555 96 E N -0.281 119.963 120.200 0.073 0.000 2.333 96 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 96 E C 0.362 177.073 176.600 0.185 0.000 1.007 96 E CA 1.380 57.846 56.400 0.110 0.000 0.845 96 E CB -0.428 29.330 29.700 0.097 0.000 0.766 96 E HN 0.665 nan 8.360 nan 0.000 0.507 97 D N -0.541 120.037 120.400 0.295 0.000 2.388 97 D HA 0.148 4.788 4.640 -0.001 0.000 0.221 97 D C 1.236 177.635 176.300 0.166 0.000 1.133 97 D CA 0.201 54.352 54.000 0.252 0.000 0.831 97 D CB 0.505 41.503 40.800 0.330 0.000 0.962 97 D HN 0.296 nan 8.370 nan 0.000 0.502 98 G N -0.583 108.293 108.800 0.127 0.000 2.234 98 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.235 98 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.235 98 G C 0.731 175.599 174.900 -0.053 0.000 0.997 98 G CA -0.128 44.996 45.100 0.041 0.000 0.623 98 G HN 0.784 nan 8.290 nan 0.000 0.514 99 G N 0.120 108.864 108.800 -0.093 0.000 2.380 99 G HA2 0.499 4.458 3.960 -0.001 0.000 0.242 99 G HA3 0.499 4.458 3.960 -0.001 0.000 0.242 99 G C -0.196 174.508 174.900 -0.327 0.000 1.298 99 G CA 0.230 44.919 45.100 -0.686 0.000 0.878 99 G HN 0.807 nan 8.290 nan 0.000 0.542 100 I N 0.867 121.175 120.570 -0.437 0.000 2.569 100 I HA 0.280 4.450 4.170 -0.001 0.000 0.290 100 I C -0.521 175.545 176.117 -0.086 0.000 1.088 100 I CA -0.648 60.594 61.300 -0.097 0.000 1.047 100 I CB 2.362 40.309 38.000 -0.088 0.000 1.237 100 I HN 0.381 nan 8.210 nan 0.000 0.421 101 C N 5.733 125.051 119.300 0.031 0.000 2.707 101 C HA 0.732 5.192 4.460 -0.001 0.000 0.313 101 C C -0.430 174.414 174.990 -0.243 0.000 1.209 101 C CA -0.510 58.436 59.018 -0.118 0.000 1.635 101 C CB 1.832 29.516 27.740 -0.093 0.000 2.206 101 C HN 0.504 nan 8.230 nan 0.000 0.485 102 I N 1.825 122.191 120.570 -0.340 0.000 2.647 102 I HA 0.788 4.957 4.170 -0.001 0.000 0.295 102 I C 0.008 175.928 176.117 -0.329 0.000 1.078 102 I CA 0.063 61.215 61.300 -0.246 0.000 1.048 102 I CB 1.784 39.712 38.000 -0.120 0.000 1.239 102 I HN 0.908 nan 8.210 nan 0.000 0.421 103 A N 5.902 128.615 122.820 -0.179 0.000 2.587 103 A HA 1.010 5.329 4.320 -0.001 0.000 0.293 103 A C -1.284 176.261 177.584 -0.066 0.000 1.087 103 A CA -0.743 51.244 52.037 -0.084 0.000 0.692 103 A CB 1.929 20.984 19.000 0.092 0.000 1.291 103 A HN 0.711 nan 8.150 nan 0.000 0.407 104 R N 0.555 120.892 120.500 -0.271 0.000 2.643 104 R HA 0.733 5.072 4.340 -0.001 0.000 0.269 104 R C -1.784 174.027 176.300 -0.815 0.000 1.037 104 R CA -0.809 54.972 56.100 -0.532 0.000 0.894 104 R CB 1.533 31.672 30.300 -0.268 0.000 1.238 104 R HN 0.569 nan 8.270 nan 0.000 0.459 105 N N 0.992 118.958 118.700 -1.224 0.000 2.397 105 N HA 0.251 4.990 4.740 -0.001 0.000 0.291 105 N C -1.796 173.316 175.510 -0.663 0.000 1.065 105 N CA -0.588 51.887 53.050 -0.958 0.000 0.884 105 N CB 2.092 39.820 38.487 -1.264 0.000 1.551 105 N HN 0.648 nan 8.380 nan 0.000 0.487 106 D N 3.605 123.793 120.400 -0.353 0.000 2.373 106 D HA 0.355 4.994 4.640 -0.001 0.000 0.227 106 D C 0.013 176.224 176.300 -0.148 0.000 1.091 106 D CA -0.031 53.828 54.000 -0.233 0.000 0.840 106 D CB 1.318 42.036 40.800 -0.136 0.000 1.060 106 D HN 0.479 nan 8.370 nan 0.000 0.502 107 I N 2.171 122.633 120.570 -0.179 0.000 2.339 107 I HA 0.199 4.369 4.170 -0.001 0.000 0.290 107 I C 0.871 177.088 176.117 0.167 0.000 0.994 107 I CA -0.381 60.926 61.300 0.012 0.000 1.191 107 I CB 1.510 39.483 38.000 -0.044 0.000 1.343 107 I HN 0.225 nan 8.210 nan 0.000 0.458 108 T N 3.334 118.082 114.554 0.324 0.000 2.883 108 T HA 0.766 5.115 4.350 -0.001 0.000 0.284 108 T C -0.478 174.583 174.700 0.602 0.000 1.041 108 T CA -0.917 61.398 62.100 0.359 0.000 1.007 108 T CB 2.545 71.526 68.868 0.188 0.000 1.220 108 T HN 0.567 nan 8.240 nan 0.000 0.552 109 M N 0.348 120.239 119.600 0.484 0.000 2.569 109 M HA 0.607 5.086 4.480 -0.001 0.000 0.279 109 M C -2.273 174.168 176.300 0.235 0.000 1.253 109 M CA -0.442 55.095 55.300 0.394 0.000 0.867 109 M CB 2.436 35.243 32.600 0.344 0.000 1.727 109 M HN 1.040 nan 8.290 nan 0.000 0.467 110 E N 1.937 122.252 120.200 0.191 0.000 2.506 110 E HA 0.497 4.846 4.350 -0.001 0.000 0.308 110 E C -0.182 176.475 176.600 0.095 0.000 0.931 110 E CA 0.507 56.981 56.400 0.123 0.000 0.800 110 E CB 1.572 31.325 29.700 0.087 0.000 1.292 110 E HN 1.066 nan 8.360 nan 0.000 0.401 111 G N 4.436 113.257 108.800 0.035 0.000 2.556 111 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.283 111 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.283 111 G C 0.029 174.902 174.900 -0.045 0.000 1.177 111 G CA 0.469 45.576 45.100 0.012 0.000 0.978 111 G HN 0.630 nan 8.290 nan 0.000 0.554 112 D N 1.605 121.979 120.400 -0.044 0.000 2.491 112 D HA 0.438 5.078 4.640 -0.001 0.000 0.228 112 D C 0.320 176.535 176.300 -0.143 0.000 1.183 112 D CA 0.686 54.628 54.000 -0.097 0.000 0.827 112 D CB 0.461 41.239 40.800 -0.037 0.000 0.989 112 D HN 0.419 nan 8.370 nan 0.000 0.494 113 T N 0.231 114.693 114.554 -0.155 0.000 2.881 113 T HA 0.394 4.743 4.350 -0.001 0.000 0.290 113 T C -0.504 174.065 174.700 -0.219 0.000 1.000 113 T CA -0.559 61.427 62.100 -0.191 0.000 0.978 113 T CB 1.208 69.965 68.868 -0.185 0.000 0.997 113 T HN -0.199 nan 8.240 nan 0.000 0.443 114 F N 2.333 122.237 119.950 -0.075 0.000 2.408 114 F HA 0.531 5.058 4.527 -0.001 0.000 0.344 114 F C -0.280 175.457 175.800 -0.106 0.000 1.112 114 F CA -0.903 57.120 58.000 0.038 0.000 1.096 114 F CB 0.788 39.841 39.000 0.089 0.000 1.129 114 F HN 0.485 nan 8.300 nan 0.000 0.486 115 Y N 2.403 122.898 120.300 0.326 0.000 2.335 115 Y HA 0.365 4.915 4.550 -0.001 0.000 0.338 115 Y C 0.039 176.041 175.900 0.171 0.000 0.977 115 Y CA -0.928 57.293 58.100 0.202 0.000 1.114 115 Y CB 1.119 39.662 38.460 0.138 0.000 1.182 115 Y HN 0.458 nan 8.280 nan 0.000 0.463 116 N N 3.750 122.584 118.700 0.223 0.000 2.372 116 N HA 0.225 4.965 4.740 -0.001 0.000 0.285 116 N C -1.146 174.417 175.510 0.088 0.000 1.008 116 N CA -0.811 52.318 53.050 0.132 0.000 0.880 116 N CB 2.350 40.910 38.487 0.121 0.000 1.239 116 N HN 0.505 nan 8.380 nan 0.000 0.484 117 K N 2.922 123.335 120.400 0.022 0.000 2.404 117 K HA 0.333 4.653 4.320 -0.001 0.000 0.257 117 K C -1.263 175.294 176.600 -0.072 0.000 1.026 117 K CA -0.431 55.855 56.287 -0.002 0.000 0.951 117 K CB 0.728 33.223 32.500 -0.009 0.000 1.203 117 K HN 0.234 nan 8.250 nan 0.000 0.446 118 V N 4.324 124.213 119.914 -0.042 0.000 2.581 118 V HA 0.561 4.681 4.120 -0.001 0.000 0.303 118 V C -0.181 175.889 176.094 -0.040 0.000 1.041 118 V CA -0.991 61.266 62.300 -0.073 0.000 0.907 118 V CB 1.651 33.478 31.823 0.007 0.000 0.994 118 V HN 0.667 nan 8.190 nan 0.000 0.442 119 R N 2.773 123.236 120.500 -0.061 0.000 2.621 119 R HA 0.588 4.928 4.340 -0.001 0.000 0.292 119 R C -1.689 174.606 176.300 -0.008 0.000 0.969 119 R CA -0.535 55.535 56.100 -0.049 0.000 0.887 119 R CB 2.312 32.607 30.300 -0.008 0.000 1.180 119 R HN 0.670 nan 8.270 nan 0.000 0.450 120 F N 2.994 122.760 119.950 -0.308 0.000 2.562 120 F HA 0.418 4.944 4.527 -0.001 0.000 0.319 120 F C -0.928 174.586 175.800 -0.477 0.000 1.154 120 F CA -0.476 57.406 58.000 -0.197 0.000 0.931 120 F CB 1.223 40.246 39.000 0.039 0.000 1.198 120 F HN 0.405 nan 8.300 nan 0.000 0.444 121 H N 3.696 122.671 119.070 -0.158 0.000 2.689 121 H HA 0.624 5.180 4.556 -0.000 0.000 0.346 121 H C -0.350 174.918 175.328 -0.099 0.000 1.037 121 H CA -0.911 55.116 56.048 -0.035 0.000 1.234 121 H CB 1.935 31.657 29.762 -0.068 0.000 1.572 121 H HN 0.845 nan 8.280 nan 0.000 0.524 122 G N 1.351 110.267 108.800 0.193 0.000 2.542 122 G HA2 0.573 4.532 3.960 -0.001 0.000 0.311 122 G HA3 0.573 4.532 3.960 -0.001 0.000 0.311 122 G C -0.638 174.333 174.900 0.118 0.000 1.298 122 G CA -0.609 44.601 45.100 0.182 0.000 0.973 122 G HN 0.505 nan 8.290 nan 0.000 0.487 123 V N -0.777 119.100 119.914 -0.062 0.000 3.159 123 V HA 0.712 4.831 4.120 -0.001 0.000 0.308 123 V C 0.160 176.112 176.094 -0.237 0.000 1.190 123 V CA -1.162 61.095 62.300 -0.071 0.000 1.037 123 V CB 1.830 33.627 31.823 -0.043 0.000 1.060 123 V HN 0.785 nan 8.190 nan 0.000 0.437 124 N N -0.840 117.795 118.700 -0.108 0.000 2.741 124 N HA -0.183 4.557 4.740 -0.001 0.000 0.251 124 N C -0.680 174.757 175.510 -0.122 0.000 1.112 124 N CA 1.148 54.135 53.050 -0.105 0.000 0.750 124 N CB -1.626 36.791 38.487 -0.116 0.000 1.119 124 N HN 0.744 nan 8.380 nan 0.000 0.561 125 F N 1.311 121.262 119.950 0.003 0.000 2.467 125 F HA 0.264 4.791 4.527 -0.001 0.000 0.362 125 F C -1.319 174.475 175.800 -0.010 0.000 1.090 125 F CA -1.807 56.182 58.000 -0.018 0.000 1.202 125 F CB 0.222 39.178 39.000 -0.072 0.000 1.113 125 F HN -0.157 nan 8.300 nan 0.000 0.541 126 P HA 0.014 nan 4.420 nan 0.000 0.265 126 P C 0.148 177.493 177.300 0.075 0.000 1.193 126 P CA 0.257 63.418 63.100 0.101 0.000 0.765 126 P CB 0.829 32.578 31.700 0.081 0.000 0.823 127 A N 4.158 127.009 122.820 0.052 0.000 1.948 127 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 127 A C 1.371 178.956 177.584 0.001 0.000 1.177 127 A CA 1.696 53.752 52.037 0.031 0.000 0.636 127 A CB -0.702 18.314 19.000 0.027 0.000 0.815 127 A HN 0.571 nan 8.150 nan 0.000 0.449 128 N N -0.090 118.608 118.700 -0.005 0.000 2.321 128 N HA 0.178 4.917 4.740 -0.001 0.000 0.242 128 N C 0.488 175.966 175.510 -0.054 0.000 1.141 128 N CA 0.592 53.624 53.050 -0.029 0.000 0.864 128 N CB 0.540 39.015 38.487 -0.020 0.000 1.100 128 N HN 0.410 nan 8.380 nan 0.000 0.510 129 G N 1.397 110.161 108.800 -0.060 0.000 2.562 129 G HA2 0.194 4.153 3.960 -0.001 0.000 0.275 129 G HA3 0.194 4.153 3.960 -0.001 0.000 0.275 129 G C -1.180 173.588 174.900 -0.219 0.000 1.196 129 G CA -0.898 44.130 45.100 -0.120 0.000 0.908 129 G HN -0.070 nan 8.290 nan 0.000 0.524 130 P HA -0.095 nan 4.420 nan 0.000 0.221 130 P C 1.763 178.832 177.300 -0.385 0.000 1.145 130 P CA 0.642 63.509 63.100 -0.389 0.000 0.795 130 P CB 0.218 31.592 31.700 -0.544 0.000 0.775 131 V N -0.025 119.621 119.914 -0.446 0.000 2.302 131 V HA -0.163 3.957 4.120 -0.001 0.000 0.243 131 V C 2.671 178.560 176.094 -0.342 0.000 1.036 131 V CA 1.646 63.655 62.300 -0.485 0.000 1.020 131 V CB -1.048 30.233 31.823 -0.905 0.000 0.657 131 V HN 0.009 nan 8.190 nan 0.000 0.453 132 M N -0.482 118.959 119.600 -0.266 0.000 2.319 132 M HA -0.033 4.446 4.480 -0.001 0.000 0.265 132 M C 1.849 178.070 176.300 -0.131 0.000 1.068 132 M CA 1.235 56.450 55.300 -0.142 0.000 1.118 132 M CB -0.978 31.583 32.600 -0.066 0.000 1.395 132 M HN 0.322 nan 8.290 nan 0.000 0.435 133 Q N 0.590 120.298 119.800 -0.154 0.000 2.360 133 Q HA 0.109 4.449 4.340 -0.001 0.000 0.202 133 Q C -0.151 175.754 176.000 -0.159 0.000 0.915 133 Q CA 0.028 55.749 55.803 -0.135 0.000 0.943 133 Q CB 0.093 28.759 28.738 -0.121 0.000 1.064 133 Q HN 0.455 nan 8.270 nan 0.000 0.511 134 K N 0.832 121.112 120.400 -0.201 0.000 3.451 134 K HA -0.201 4.119 4.320 -0.001 0.000 0.273 134 K C 0.072 176.553 176.600 -0.197 0.000 0.944 134 K CA 0.487 56.637 56.287 -0.228 0.000 0.734 134 K CB -0.872 31.490 32.500 -0.230 0.000 1.437 134 K HN 0.164 nan 8.250 nan 0.000 0.454 135 K N 0.219 120.495 120.400 -0.206 0.000 2.455 135 K HA 0.016 4.335 4.320 -0.001 0.000 0.206 135 K C 0.649 177.140 176.600 -0.182 0.000 1.027 135 K CA 0.277 56.460 56.287 -0.174 0.000 1.113 135 K CB 0.758 33.159 32.500 -0.166 0.000 0.850 135 K HN 0.483 nan 8.250 nan 0.000 0.503 136 T N -2.250 112.179 114.554 -0.209 0.000 2.899 136 T HA 0.363 4.713 4.350 -0.001 0.000 0.284 136 T C 1.021 175.630 174.700 -0.153 0.000 1.004 136 T CA -0.630 61.350 62.100 -0.200 0.000 1.043 136 T CB 1.282 70.002 68.868 -0.246 0.000 1.013 136 T HN -0.011 nan 8.240 nan 0.000 0.518 137 L N 0.134 121.280 121.223 -0.129 0.000 2.694 137 L HA 0.433 4.773 4.340 -0.001 0.000 0.228 137 L C 0.608 177.459 176.870 -0.032 0.000 1.048 137 L CA -0.139 54.663 54.840 -0.063 0.000 0.887 137 L CB 0.218 42.246 42.059 -0.051 0.000 1.265 137 L HN 0.934 nan 8.230 nan 0.000 0.492 138 K N -2.103 118.256 120.400 -0.068 0.000 2.931 138 K HA 0.157 4.477 4.320 -0.001 0.000 0.292 138 K C -2.158 174.428 176.600 -0.023 0.000 1.077 138 K CA -0.869 55.417 56.287 -0.002 0.000 0.829 138 K CB 0.177 32.733 32.500 0.094 0.000 1.488 138 K HN -0.198 nan 8.250 nan 0.000 0.358 139 W N 1.686 123.057 121.300 0.118 0.000 2.376 139 W HA 0.315 4.974 4.660 -0.001 0.000 0.322 139 W C 0.281 176.857 176.519 0.095 0.000 1.160 139 W CA -0.245 57.163 57.345 0.105 0.000 1.218 139 W CB 1.132 30.638 29.460 0.078 0.000 1.205 139 W HN 0.321 nan 8.180 nan 0.000 0.559 140 E N 2.773 123.193 120.200 0.366 0.000 2.374 140 E HA 0.203 4.553 4.350 -0.001 0.000 0.260 140 E C -1.943 174.768 176.600 0.185 0.000 1.101 140 E CA -1.618 54.928 56.400 0.244 0.000 0.907 140 E CB -0.071 29.756 29.700 0.213 0.000 1.014 140 E HN 0.027 nan 8.360 nan 0.000 0.427 141 P HA -0.005 nan 4.420 nan 0.000 0.270 141 P C -0.548 176.787 177.300 0.058 0.000 1.227 141 P CA 0.231 63.389 63.100 0.097 0.000 0.788 141 P CB 0.605 32.353 31.700 0.081 0.000 0.926 142 S N -0.998 114.730 115.700 0.046 0.000 2.671 142 S HA 0.698 5.167 4.470 -0.001 0.000 0.277 142 S C -1.209 173.429 174.600 0.063 0.000 1.165 142 S CA -0.642 57.567 58.200 0.016 0.000 0.822 142 S CB 1.294 64.445 63.200 -0.082 0.000 1.150 142 S HN 0.229 nan 8.310 nan 0.000 0.479 143 T N 1.371 115.959 114.554 0.057 0.000 2.906 143 T HA 0.454 4.803 4.350 -0.001 0.000 0.302 143 T C -0.988 173.777 174.700 0.109 0.000 1.002 143 T CA -0.420 61.742 62.100 0.103 0.000 0.988 143 T CB 1.153 70.081 68.868 0.101 0.000 0.972 143 T HN 0.712 nan 8.240 nan 0.000 0.447 144 E N 2.729 123.011 120.200 0.136 0.000 2.259 144 E HA 0.315 4.665 4.350 -0.001 0.000 0.281 144 E C -0.728 175.870 176.600 -0.004 0.000 1.027 144 E CA -0.797 55.649 56.400 0.076 0.000 0.838 144 E CB 0.524 30.315 29.700 0.150 0.000 1.066 144 E HN 0.121 nan 8.360 nan 0.000 0.401 145 K N 4.459 124.835 120.400 -0.041 0.000 2.264 145 K HA 0.272 4.591 4.320 -0.001 0.000 0.277 145 K C -0.500 175.901 176.600 -0.331 0.000 1.067 145 K CA -0.133 56.001 56.287 -0.255 0.000 0.900 145 K CB 0.885 33.324 32.500 -0.103 0.000 1.124 145 K HN 0.503 nan 8.250 nan 0.000 0.469 146 M N 4.831 124.022 119.600 -0.682 0.000 2.157 146 M HA 0.348 4.827 4.480 -0.001 0.000 0.354 146 M C -0.640 175.321 176.300 -0.565 0.000 1.170 146 M CA -0.655 54.285 55.300 -0.599 0.000 1.060 146 M CB 0.417 32.442 32.600 -0.958 0.000 1.615 146 M HN 0.661 nan 8.290 nan 0.000 0.460 147 Y N -0.110 119.927 120.300 -0.438 0.000 2.750 147 Y HA 0.733 5.283 4.550 -0.001 0.000 0.335 147 Y C -1.545 174.289 175.900 -0.110 0.000 1.252 147 Y CA -1.470 56.477 58.100 -0.255 0.000 1.064 147 Y CB 0.729 39.097 38.460 -0.154 0.000 1.321 147 Y HN 0.205 nan 8.280 nan 0.000 0.451 148 V N 2.669 122.556 119.914 -0.044 0.000 2.407 148 V HA 0.528 4.648 4.120 -0.001 0.000 0.278 148 V C -0.354 175.706 176.094 -0.057 0.000 1.037 148 V CA -0.597 61.627 62.300 -0.127 0.000 0.900 148 V CB 1.218 33.013 31.823 -0.046 0.000 0.983 148 V HN 0.750 nan 8.190 nan 0.000 0.459 149 R N 3.747 124.153 120.500 -0.155 0.000 2.388 149 R HA 0.355 4.695 4.340 -0.001 0.000 0.314 149 R C -0.167 176.111 176.300 -0.037 0.000 0.959 149 R CA -0.392 55.679 56.100 -0.048 0.000 0.851 149 R CB 0.504 30.749 30.300 -0.093 0.000 1.168 149 R HN 0.844 nan 8.270 nan 0.000 0.472 150 D N 3.484 123.884 120.400 -0.000 0.000 2.686 150 D HA -0.185 4.454 4.640 -0.001 0.000 0.235 150 D C 0.696 176.984 176.300 -0.020 0.000 1.160 150 D CA 2.061 56.058 54.000 -0.005 0.000 0.645 150 D CB -0.926 39.871 40.800 -0.005 0.000 1.039 150 D HN 1.064 nan 8.370 nan 0.000 0.423 151 G N -1.699 107.086 108.800 -0.025 0.000 2.155 151 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.257 151 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.257 151 G C 0.285 175.150 174.900 -0.059 0.000 0.983 151 G CA 0.286 45.366 45.100 -0.033 0.000 0.676 151 G HN 1.008 nan 8.290 nan 0.000 0.528 152 V N 0.890 120.751 119.914 -0.088 0.000 2.588 152 V HA 0.620 4.739 4.120 -0.001 0.000 0.304 152 V C 0.324 176.301 176.094 -0.195 0.000 1.042 152 V CA -1.026 61.204 62.300 -0.117 0.000 0.877 152 V CB 1.783 33.559 31.823 -0.079 0.000 0.996 152 V HN 0.445 nan 8.190 nan 0.000 0.425 153 L N 5.369 126.435 121.223 -0.263 0.000 2.462 153 L HA 0.453 4.792 4.340 -0.001 0.000 0.272 153 L C 0.222 177.019 176.870 -0.123 0.000 1.166 153 L CA 1.420 56.084 54.840 -0.294 0.000 0.880 153 L CB 0.479 42.208 42.059 -0.550 0.000 1.142 153 L HN 0.838 nan 8.230 nan 0.000 0.473 154 T N 3.812 118.206 114.554 -0.267 0.000 2.900 154 T HA 0.747 5.097 4.350 -0.001 0.000 0.295 154 T C -0.185 174.382 174.700 -0.221 0.000 1.044 154 T CA -0.335 61.594 62.100 -0.284 0.000 0.995 154 T CB 1.711 70.252 68.868 -0.545 0.000 1.072 154 T HN 0.828 nan 8.240 nan 0.000 0.473 155 G N 1.475 110.266 108.800 -0.015 0.000 2.644 155 G HA2 0.582 4.542 3.960 -0.001 0.000 0.300 155 G HA3 0.582 4.542 3.960 -0.001 0.000 0.300 155 G C -1.436 173.495 174.900 0.051 0.000 1.395 155 G CA -0.578 44.562 45.100 0.067 0.000 0.964 155 G HN 0.528 nan 8.290 nan 0.000 0.511 156 D N 1.419 121.884 120.400 0.107 0.000 2.192 156 D HA 0.609 5.249 4.640 -0.001 0.000 0.246 156 D C 0.047 176.380 176.300 0.055 0.000 1.042 156 D CA 0.078 54.142 54.000 0.107 0.000 0.847 156 D CB 2.260 43.167 40.800 0.178 0.000 1.186 156 D HN 0.289 nan 8.370 nan 0.000 0.461 157 I N 0.329 120.911 120.570 0.021 0.000 2.686 157 I HA 0.213 4.382 4.170 -0.001 0.000 0.295 157 I C -0.112 175.935 176.117 -0.118 0.000 1.114 157 I CA -0.791 60.464 61.300 -0.075 0.000 1.038 157 I CB 2.469 40.332 38.000 -0.229 0.000 1.238 157 I HN 0.007 nan 8.210 nan 0.000 0.420 158 T N 6.154 120.644 114.554 -0.107 0.000 3.151 158 T HA 0.397 4.747 4.350 -0.001 0.000 0.332 158 T C 0.138 174.745 174.700 -0.155 0.000 1.245 158 T CA -0.383 61.661 62.100 -0.094 0.000 1.019 158 T CB -0.222 68.622 68.868 -0.040 0.000 1.109 158 T HN 0.232 nan 8.240 nan 0.000 0.621 159 M N 2.363 121.809 119.600 -0.257 0.000 2.359 159 M HA 0.755 5.234 4.480 -0.001 0.000 0.322 159 M C 0.098 176.426 176.300 0.047 0.000 1.166 159 M CA -0.802 54.337 55.300 -0.269 0.000 1.067 159 M CB 1.340 33.445 32.600 -0.826 0.000 1.523 159 M HN 0.511 nan 8.290 nan 0.000 0.467 160 A N 2.536 125.516 122.820 0.268 0.000 2.488 160 A HA 0.726 5.045 4.320 -0.001 0.000 0.295 160 A C -1.486 176.329 177.584 0.384 0.000 1.045 160 A CA -0.674 51.549 52.037 0.310 0.000 0.703 160 A CB 1.290 20.419 19.000 0.215 0.000 1.271 160 A HN 0.787 nan 8.150 nan 0.000 0.400 161 L N 2.434 123.772 121.223 0.191 0.000 2.275 161 L HA 0.442 4.781 4.340 -0.001 0.000 0.288 161 L C -0.267 176.602 176.870 -0.003 0.000 1.046 161 L CA -0.889 53.915 54.840 -0.060 0.000 0.805 161 L CB 1.522 43.451 42.059 -0.217 0.000 1.193 161 L HN 0.761 nan 8.230 nan 0.000 0.426 162 L N 5.140 126.304 121.223 -0.099 0.000 2.367 162 L HA 0.382 4.722 4.340 -0.001 0.000 0.275 162 L C -0.640 176.090 176.870 -0.233 0.000 1.129 162 L CA 0.517 55.154 54.840 -0.338 0.000 0.839 162 L CB 0.469 42.407 42.059 -0.201 0.000 1.133 162 L HN 0.396 nan 8.230 nan 0.000 0.453 163 L N 3.731 124.803 121.223 -0.251 0.000 2.322 163 L HA 0.502 4.841 4.340 -0.001 0.000 0.269 163 L C 0.151 176.939 176.870 -0.135 0.000 1.012 163 L CA -1.006 53.734 54.840 -0.165 0.000 0.815 163 L CB 1.427 43.404 42.059 -0.137 0.000 1.295 163 L HN 0.576 nan 8.230 nan 0.000 0.438 164 E N 0.754 120.889 120.200 -0.108 0.000 2.415 164 E HA 0.237 4.586 4.350 -0.001 0.000 0.263 164 E C 0.689 177.248 176.600 -0.068 0.000 0.995 164 E CA 0.821 57.174 56.400 -0.077 0.000 0.915 164 E CB 0.491 30.150 29.700 -0.069 0.000 0.951 164 E HN 0.875 nan 8.360 nan 0.000 0.449 165 G N 3.536 112.305 108.800 -0.050 0.000 2.218 165 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.216 165 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.216 165 G C 0.613 175.495 174.900 -0.030 0.000 0.994 165 G CA -0.017 45.062 45.100 -0.035 0.000 0.637 165 G HN 0.637 nan 8.290 nan 0.000 0.505 166 N N -1.205 117.463 118.700 -0.054 0.000 2.818 166 N HA -0.011 4.728 4.740 -0.001 0.000 0.250 166 N C 0.331 175.815 175.510 -0.043 0.000 1.108 166 N CA 2.117 55.134 53.050 -0.055 0.000 0.745 166 N CB -1.318 37.169 38.487 -0.001 0.000 1.104 166 N HN 1.968 nan 8.380 nan 0.000 0.557 167 A N -0.528 122.253 122.820 -0.065 0.000 2.281 167 A HA 0.734 5.053 4.320 -0.001 0.000 0.329 167 A C -0.376 177.154 177.584 -0.088 0.000 1.122 167 A CA -0.274 51.772 52.037 0.015 0.000 0.850 167 A CB 0.641 19.660 19.000 0.033 0.000 1.207 167 A HN 0.447 nan 8.150 nan 0.000 0.495 168 H N -1.209 117.909 119.070 0.081 0.000 2.492 168 H HA 0.488 5.044 4.556 -0.001 0.000 0.345 168 H C -1.637 173.806 175.328 0.191 0.000 1.136 168 H CA 0.067 56.183 56.048 0.113 0.000 1.202 168 H CB 1.426 31.243 29.762 0.092 0.000 1.524 168 H HN 0.579 nan 8.280 nan 0.000 0.506 169 Y N 3.195 123.578 120.300 0.138 0.000 2.402 169 Y HA 0.340 4.890 4.550 -0.001 0.000 0.332 169 Y C -0.536 175.493 175.900 0.216 0.000 0.960 169 Y CA -1.056 57.133 58.100 0.147 0.000 1.228 169 Y CB 0.326 38.839 38.460 0.088 0.000 1.120 169 Y HN 0.501 nan 8.280 nan 0.000 0.491 170 R N 4.202 124.724 120.500 0.037 0.000 2.490 170 R HA 0.387 4.726 4.340 -0.001 0.000 0.280 170 R C -0.935 175.268 176.300 -0.162 0.000 1.077 170 R CA -0.142 55.945 56.100 -0.021 0.000 1.065 170 R CB 0.920 31.232 30.300 0.020 0.000 1.003 170 R HN 0.781 nan 8.270 nan 0.000 0.470 171 C N 2.481 121.717 119.300 -0.108 0.000 2.608 171 C HA 0.357 4.817 4.460 -0.001 0.000 0.325 171 C C -1.427 173.492 174.990 -0.117 0.000 1.147 171 C CA -0.716 58.154 59.018 -0.247 0.000 1.359 171 C CB 1.467 28.980 27.740 -0.378 0.000 1.912 171 C HN 0.694 nan 8.230 nan 0.000 0.466 172 D N 4.114 124.470 120.400 -0.074 0.000 2.280 172 D HA 0.507 5.147 4.640 -0.001 0.000 0.236 172 D C -0.667 175.725 176.300 0.154 0.000 1.082 172 D CA 0.104 54.108 54.000 0.008 0.000 0.834 172 D CB 0.942 41.737 40.800 -0.009 0.000 1.100 172 D HN 0.344 nan 8.370 nan 0.000 0.486 173 F N 1.460 121.301 119.950 -0.182 0.000 2.422 173 F HA 0.483 5.009 4.527 -0.001 0.000 0.333 173 F C 0.763 176.480 175.800 -0.138 0.000 1.095 173 F CA -0.979 56.905 58.000 -0.195 0.000 1.038 173 F CB 1.300 40.149 39.000 -0.251 0.000 1.156 173 F HN 0.126 nan 8.300 nan 0.000 0.483 174 R N 1.399 121.894 120.500 -0.008 0.000 2.518 174 R HA 0.528 4.868 4.340 -0.001 0.000 0.296 174 R C -1.810 174.404 176.300 -0.144 0.000 1.080 174 R CA -0.238 55.834 56.100 -0.046 0.000 0.922 174 R CB 1.256 31.532 30.300 -0.040 0.000 1.184 174 R HN 0.704 nan 8.270 nan 0.000 0.445 175 T N 3.012 117.449 114.554 -0.196 0.000 2.829 175 T HA 0.405 4.754 4.350 -0.001 0.000 0.280 175 T C -0.544 173.878 174.700 -0.465 0.000 0.999 175 T CA -0.614 61.259 62.100 -0.379 0.000 0.983 175 T CB 1.688 70.193 68.868 -0.604 0.000 0.968 175 T HN 0.634 nan 8.240 nan 0.000 0.446 176 T N 0.719 115.040 114.554 -0.387 0.000 2.823 176 T HA 0.678 5.027 4.350 -0.001 0.000 0.279 176 T C -1.180 173.377 174.700 -0.238 0.000 0.998 176 T CA -0.778 61.165 62.100 -0.261 0.000 0.994 176 T CB 0.574 69.375 68.868 -0.111 0.000 0.960 176 T HN 0.453 nan 8.240 nan 0.000 0.448 177 Y N 1.111 121.498 120.300 0.144 0.000 2.341 177 Y HA 0.585 5.134 4.550 -0.000 0.000 0.338 177 Y C 0.419 176.462 175.900 0.238 0.000 0.965 177 Y CA -1.087 57.208 58.100 0.326 0.000 1.108 177 Y CB 2.016 40.702 38.460 0.377 0.000 1.180 177 Y HN 0.520 nan 8.280 nan 0.000 0.458 178 K N 2.336 123.037 120.400 0.503 0.000 2.507 178 K HA 0.740 5.060 4.320 -0.001 0.000 0.252 178 K C -0.838 175.981 176.600 0.366 0.000 0.943 178 K CA -0.880 55.624 56.287 0.362 0.000 0.808 178 K CB 2.234 34.848 32.500 0.190 0.000 1.142 178 K HN 0.741 nan 8.250 nan 0.000 0.426 179 A N 2.703 125.695 122.820 0.287 0.000 2.407 179 A HA 0.120 4.440 4.320 -0.001 0.000 0.248 179 A C 0.760 178.352 177.584 0.014 0.000 1.082 179 A CA -0.086 51.957 52.037 0.010 0.000 0.785 179 A CB 0.356 19.162 19.000 -0.324 0.000 1.020 179 A HN 0.837 nan 8.150 nan 0.000 0.489 180 K N 0.844 121.223 120.400 -0.035 0.000 2.031 180 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 180 K C 0.864 177.436 176.600 -0.046 0.000 1.049 180 K CA 1.197 57.462 56.287 -0.036 0.000 0.939 180 K CB -0.034 32.431 32.500 -0.060 0.000 0.717 180 K HN 0.862 nan 8.250 nan 0.000 0.438 181 E N 1.984 122.137 120.200 -0.079 0.000 2.354 181 E HA 0.039 4.389 4.350 -0.001 0.000 0.269 181 E C -0.874 175.689 176.600 -0.062 0.000 1.036 181 E CA -0.193 56.165 56.400 -0.070 0.000 0.876 181 E CB 0.752 30.400 29.700 -0.087 0.000 1.009 181 E HN -0.021 nan 8.360 nan 0.000 0.416 182 K N 1.559 121.935 120.400 -0.039 0.000 2.098 182 K HA 0.353 4.673 4.320 -0.001 0.000 0.257 182 K C 0.559 177.139 176.600 -0.032 0.000 0.999 182 K CA 0.340 56.612 56.287 -0.025 0.000 0.924 182 K CB 1.156 33.648 32.500 -0.013 0.000 1.028 182 K HN 0.828 nan 8.250 nan 0.000 0.466 183 G N -0.077 108.712 108.800 -0.019 0.000 2.195 183 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.246 183 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.246 183 G C 0.042 174.921 174.900 -0.034 0.000 0.984 183 G CA -0.118 44.970 45.100 -0.021 0.000 0.633 183 G HN 0.391 nan 8.290 nan 0.000 0.525 184 V N 2.619 122.494 119.914 -0.064 0.000 2.458 184 V HA 0.180 4.300 4.120 -0.001 0.000 0.287 184 V C 1.311 177.406 176.094 0.002 0.000 1.009 184 V CA 0.341 62.564 62.300 -0.127 0.000 1.091 184 V CB 1.160 32.754 31.823 -0.382 0.000 0.960 184 V HN 0.456 nan 8.190 nan 0.000 0.476 185 K N 5.391 125.785 120.400 -0.011 0.000 2.484 185 K HA 0.138 4.457 4.320 -0.001 0.000 0.280 185 K C -0.394 176.267 176.600 0.102 0.000 1.013 185 K CA -0.257 56.048 56.287 0.030 0.000 1.029 185 K CB 0.278 32.774 32.500 -0.006 0.000 0.902 185 K HN 0.561 nan 8.250 nan 0.000 0.481 186 L N 6.830 128.086 121.223 0.055 0.000 2.395 186 L HA 0.343 4.683 4.340 -0.001 0.000 0.269 186 L C -1.615 175.232 176.870 -0.039 0.000 1.133 186 L CA -1.895 52.925 54.840 -0.033 0.000 0.812 186 L CB 0.952 42.958 42.059 -0.088 0.000 1.125 186 L HN 0.673 nan 8.230 nan 0.000 0.452 187 P HA 0.257 nan 4.420 nan 0.000 0.280 187 P C -0.402 176.921 177.300 0.038 0.000 1.272 187 P CA -0.391 62.692 63.100 -0.028 0.000 0.819 187 P CB 1.179 32.846 31.700 -0.055 0.000 1.122 188 G N -0.737 108.109 108.800 0.076 0.000 2.557 188 G HA2 0.209 4.168 3.960 -0.001 0.000 0.292 188 G HA3 0.209 4.168 3.960 -0.001 0.000 0.292 188 G C -1.071 173.962 174.900 0.222 0.000 1.237 188 G CA -0.620 44.558 45.100 0.131 0.000 0.978 188 G HN 0.463 nan 8.290 nan 0.000 0.498 189 Y N 2.335 122.674 120.300 0.066 0.000 2.729 189 Y HA 0.199 4.749 4.550 -0.001 0.000 0.331 189 Y C 1.116 176.968 175.900 -0.080 0.000 1.208 189 Y CA 0.838 58.921 58.100 -0.029 0.000 1.521 189 Y CB -0.075 38.336 38.460 -0.081 0.000 1.233 189 Y HN 0.699 nan 8.280 nan 0.000 0.539 190 H N 3.405 122.158 119.070 -0.528 0.000 2.928 190 H HA 0.477 5.033 4.556 -0.001 0.000 0.285 190 H C -1.955 172.786 175.328 -0.979 0.000 1.438 190 H CA -1.279 54.440 56.048 -0.548 0.000 1.176 190 H CB 0.771 30.413 29.762 -0.200 0.000 1.864 190 H HN 0.454 nan 8.280 nan 0.000 0.567 191 F N -0.530 119.226 119.950 -0.322 0.000 2.577 191 F HA 0.583 5.109 4.527 -0.001 0.000 0.318 191 F C -0.392 175.099 175.800 -0.515 0.000 1.065 191 F CA -1.047 56.642 58.000 -0.519 0.000 0.929 191 F CB 2.472 41.057 39.000 -0.693 0.000 1.237 191 F HN 0.280 nan 8.300 nan 0.000 0.468 192 V N 1.791 121.583 119.914 -0.203 0.000 2.462 192 V HA 0.278 4.398 4.120 -0.001 0.000 0.288 192 V C -1.031 174.898 176.094 -0.274 0.000 1.020 192 V CA -0.880 61.246 62.300 -0.289 0.000 0.857 192 V CB 1.365 32.995 31.823 -0.323 0.000 1.013 192 V HN 0.610 nan 8.190 nan 0.000 0.431 193 D N 3.369 123.652 120.400 -0.196 0.000 2.341 193 D HA 0.418 5.058 4.640 -0.001 0.000 0.245 193 D C -0.165 175.919 176.300 -0.361 0.000 1.106 193 D CA 0.218 54.142 54.000 -0.127 0.000 0.905 193 D CB 0.763 41.539 40.800 -0.040 0.000 1.202 193 D HN 0.519 nan 8.370 nan 0.000 0.426 194 H N -0.229 118.790 119.070 -0.085 0.000 2.865 194 H HA 0.501 5.057 4.556 -0.001 0.000 0.372 194 H C -0.872 174.423 175.328 -0.055 0.000 1.173 194 H CA -0.694 55.295 56.048 -0.099 0.000 1.147 194 H CB 2.290 31.983 29.762 -0.114 0.000 1.805 194 H HN 0.335 nan 8.280 nan 0.000 0.553 195 C N 3.712 123.082 119.300 0.117 0.000 2.982 195 C HA 0.423 4.882 4.460 -0.001 0.000 0.372 195 C C -0.725 174.349 174.990 0.140 0.000 1.061 195 C CA -0.498 58.598 59.018 0.131 0.000 1.309 195 C CB -0.940 26.892 27.740 0.152 0.000 1.766 195 C HN 0.747 nan 8.230 nan 0.000 0.504 196 I N 5.103 125.762 120.570 0.148 0.000 2.441 196 I HA 0.693 4.862 4.170 -0.001 0.000 0.295 196 I C -0.586 175.678 176.117 0.245 0.000 0.994 196 I CA 0.134 61.530 61.300 0.160 0.000 1.144 196 I CB 1.426 39.495 38.000 0.115 0.000 1.314 196 I HN 0.741 nan 8.210 nan 0.000 0.445 197 E N 6.921 127.282 120.200 0.268 0.000 2.356 197 E HA 0.425 4.775 4.350 -0.001 0.000 0.275 197 E C -1.226 175.519 176.600 0.242 0.000 0.904 197 E CA -0.734 55.823 56.400 0.261 0.000 0.757 197 E CB 2.838 32.687 29.700 0.248 0.000 1.232 197 E HN 0.489 nan 8.360 nan 0.000 0.442 198 I N 3.761 124.457 120.570 0.210 0.000 2.291 198 I HA 0.059 4.229 4.170 -0.001 0.000 0.292 198 I C 1.146 177.339 176.117 0.128 0.000 1.064 198 I CA -0.014 61.390 61.300 0.174 0.000 1.269 198 I CB 0.468 38.576 38.000 0.179 0.000 1.418 198 I HN 0.533 nan 8.210 nan 0.000 0.485 199 L N 4.907 126.186 121.223 0.093 0.000 2.093 199 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 199 L C 0.863 177.726 176.870 -0.012 0.000 1.085 199 L CA 0.871 55.728 54.840 0.030 0.000 0.755 199 L CB -0.431 41.627 42.059 -0.002 0.000 0.904 199 L HN 0.751 nan 8.230 nan 0.000 0.435 200 S N -1.580 114.105 115.700 -0.025 0.000 2.587 200 S HA 0.563 5.032 4.470 -0.001 0.000 0.269 200 S C -1.111 173.409 174.600 -0.134 0.000 1.154 200 S CA -0.977 57.150 58.200 -0.123 0.000 0.824 200 S CB 1.965 65.079 63.200 -0.144 0.000 1.118 200 S HN 0.400 nan 8.310 nan 0.000 0.462 201 H N -1.422 117.473 119.070 -0.291 0.000 3.037 201 H HA 0.723 5.279 4.556 -0.001 0.000 0.336 201 H C -1.562 173.520 175.328 -0.411 0.000 1.323 201 H CA -0.724 55.060 56.048 -0.440 0.000 1.159 201 H CB 0.321 29.604 29.762 -0.800 0.000 1.882 201 H HN 0.674 nan 8.280 nan 0.000 0.535 202 D N 0.459 120.699 120.400 -0.268 0.000 2.423 202 D HA 0.140 4.779 4.640 -0.001 0.000 0.255 202 D C 0.750 176.960 176.300 -0.151 0.000 1.174 202 D CA -0.771 53.098 54.000 -0.219 0.000 1.008 202 D CB 0.939 41.658 40.800 -0.134 0.000 1.101 202 D HN 0.486 nan 8.370 nan 0.000 0.516 203 K N 0.300 120.635 120.400 -0.110 0.000 2.023 203 K HA -0.196 4.124 4.320 -0.001 0.000 0.227 203 K C 0.857 177.473 176.600 0.026 0.000 1.054 203 K CA 1.755 58.019 56.287 -0.039 0.000 0.977 203 K CB -0.775 31.706 32.500 -0.031 0.000 0.733 203 K HN 0.586 nan 8.250 nan 0.000 0.451 204 D N -0.646 119.769 120.400 0.025 0.000 2.336 204 D HA 0.027 4.667 4.640 -0.001 0.000 0.228 204 D C -0.391 176.005 176.300 0.159 0.000 1.120 204 D CA -0.179 53.874 54.000 0.087 0.000 0.839 204 D CB -0.084 40.731 40.800 0.025 0.000 0.932 204 D HN 0.207 nan 8.370 nan 0.000 0.509 205 Y N 0.108 120.344 120.300 -0.107 0.000 3.825 205 Y HA -0.274 4.275 4.550 -0.001 0.000 0.221 205 Y C 1.331 177.125 175.900 -0.177 0.000 1.195 205 Y CA 0.005 57.957 58.100 -0.246 0.000 1.699 205 Y CB -2.484 35.758 38.460 -0.363 0.000 1.531 205 Y HN 0.146 nan 8.280 nan 0.000 0.640 206 N N 0.492 119.188 118.700 -0.007 0.000 2.409 206 N HA 0.000 4.740 4.740 -0.001 0.000 0.179 206 N C 0.227 175.733 175.510 -0.006 0.000 1.032 206 N CA 0.983 54.043 53.050 0.018 0.000 0.898 206 N CB 0.211 38.706 38.487 0.012 0.000 0.971 206 N HN 0.465 nan 8.380 nan 0.000 0.441 207 K N 0.568 120.923 120.400 -0.074 0.000 2.471 207 K HA 0.515 4.834 4.320 -0.001 0.000 0.252 207 K C -1.302 175.199 176.600 -0.165 0.000 0.938 207 K CA -0.449 55.789 56.287 -0.082 0.000 0.796 207 K CB 3.105 35.566 32.500 -0.065 0.000 1.161 207 K HN -0.306 nan 8.250 nan 0.000 0.425 208 V N 2.408 122.230 119.914 -0.155 0.000 2.760 208 V HA 0.362 4.481 4.120 -0.001 0.000 0.309 208 V C -0.837 175.220 176.094 -0.061 0.000 1.077 208 V CA -0.969 61.214 62.300 -0.195 0.000 0.910 208 V CB 2.144 33.686 31.823 -0.468 0.000 1.008 208 V HN 0.642 nan 8.190 nan 0.000 0.424 209 K N 3.722 124.100 120.400 -0.036 0.000 2.316 209 K HA 0.648 4.967 4.320 -0.001 0.000 0.267 209 K C -1.456 175.183 176.600 0.065 0.000 1.025 209 K CA -0.528 55.767 56.287 0.014 0.000 0.896 209 K CB 1.372 33.868 32.500 -0.007 0.000 1.124 209 K HN 0.518 nan 8.250 nan 0.000 0.451 210 L N 4.738 126.026 121.223 0.107 0.000 2.334 210 L HA 0.557 4.896 4.340 -0.001 0.000 0.270 210 L C -1.482 175.512 176.870 0.206 0.000 1.018 210 L CA -0.538 54.399 54.840 0.162 0.000 0.811 210 L CB 1.263 43.427 42.059 0.175 0.000 1.271 210 L HN 0.673 nan 8.230 nan 0.000 0.443 211 Y N 2.006 122.345 120.300 0.064 0.000 2.519 211 Y HA 0.560 5.110 4.550 -0.001 0.000 0.336 211 Y C -1.407 174.536 175.900 0.072 0.000 1.089 211 Y CA -0.672 57.454 58.100 0.043 0.000 1.025 211 Y CB 1.353 39.835 38.460 0.038 0.000 1.318 211 Y HN 0.719 nan 8.280 nan 0.000 0.452 212 E N 3.613 123.380 120.200 -0.722 0.000 2.331 212 E HA 0.270 4.619 4.350 -0.001 0.000 0.275 212 E C -2.256 173.995 176.600 -0.582 0.000 0.895 212 E CA -0.784 55.337 56.400 -0.465 0.000 0.753 212 E CB 1.560 31.164 29.700 -0.160 0.000 1.216 212 E HN 0.775 nan 8.360 nan 0.000 0.434 213 H N 1.804 120.661 119.070 -0.356 0.000 2.609 213 H HA 0.732 5.287 4.556 -0.001 0.000 0.344 213 H C -1.919 173.359 175.328 -0.083 0.000 1.040 213 H CA -0.293 55.643 56.048 -0.187 0.000 1.216 213 H CB 1.573 31.318 29.762 -0.027 0.000 1.529 213 H HN 0.534 nan 8.280 nan 0.000 0.519 214 A N 4.546 127.269 122.820 -0.163 0.000 2.422 214 A HA 0.676 4.995 4.320 -0.001 0.000 0.302 214 A C -1.553 175.839 177.584 -0.321 0.000 1.041 214 A CA -0.563 51.273 52.037 -0.336 0.000 0.708 214 A CB 1.329 20.159 19.000 -0.282 0.000 1.257 214 A HN 0.453 nan 8.150 nan 0.000 0.414 215 V N 1.452 121.147 119.914 -0.365 0.000 2.577 215 V HA 0.708 4.828 4.120 -0.001 0.000 0.303 215 V C 0.432 176.395 176.094 -0.218 0.000 1.042 215 V CA -0.387 61.774 62.300 -0.232 0.000 0.872 215 V CB 1.532 33.255 31.823 -0.167 0.000 0.998 215 V HN 1.365 nan 8.190 nan 0.000 0.423 216 A N 3.904 126.527 122.820 -0.328 0.000 2.304 216 A HA 0.927 5.247 4.320 -0.001 0.000 0.301 216 A C -0.365 177.138 177.584 -0.135 0.000 1.132 216 A CA 0.016 51.797 52.037 -0.427 0.000 0.819 216 A CB 0.440 18.748 19.000 -1.153 0.000 1.094 216 A HN 1.450 nan 8.150 nan 0.000 0.492 217 H N -2.415 116.639 119.070 -0.026 0.000 2.918 217 H HA 0.582 5.138 4.556 -0.001 0.000 0.303 217 H C -0.318 175.189 175.328 0.298 0.000 1.380 217 H CA -0.093 56.012 56.048 0.096 0.000 1.134 217 H CB 0.693 30.494 29.762 0.065 0.000 1.842 217 H HN 0.171 nan 8.280 nan 0.000 0.533 218 S N -0.052 115.948 115.700 0.500 0.000 2.557 218 S HA 0.471 4.940 4.470 -0.001 0.000 0.223 218 S C 0.970 175.911 174.600 0.570 0.000 0.969 218 S CA 0.058 58.575 58.200 0.529 0.000 0.927 218 S CB -0.224 63.239 63.200 0.439 0.000 0.806 218 S HN 1.146 nan 8.310 nan 0.000 0.489 219 G N 1.796 110.937 108.800 0.570 0.000 2.752 219 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.234 219 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.234 219 G C -0.460 174.475 174.900 0.057 0.000 1.367 219 G CA -0.783 44.354 45.100 0.063 0.000 0.879 219 G HN 0.367 nan 8.290 nan 0.000 0.563 220 L N 1.801 123.003 121.223 -0.034 0.000 2.439 220 L HA 0.295 4.634 4.340 -0.001 0.000 0.269 220 L C -0.015 176.875 176.870 0.034 0.000 1.179 220 L CA -0.778 54.055 54.840 -0.012 0.000 0.828 220 L CB 0.857 42.893 42.059 -0.038 0.000 1.106 220 L HN 0.670 nan 8.230 nan 0.000 0.467 221 P HA 0.095 nan 4.420 nan 0.000 0.245 221 P C -0.207 177.097 177.300 0.008 0.000 1.203 221 P CA 0.014 63.117 63.100 0.005 0.000 0.792 221 P CB 0.373 32.075 31.700 0.003 0.000 0.997 222 D N 0.000 120.420 120.400 0.033 0.000 6.856 222 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 222 D CA 0.000 54.017 54.000 0.028 0.000 0.868 222 D CB 0.000 40.822 40.800 0.036 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683