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 1bs0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SWQEKINAAL DARRAADALR RRYPVAQGAG RWLVADDRQY LNFSSNDYLG DATA SEQUENCE LSHHPQIIRA WQQGAEQFGI GSGGSGHVSG YSVVHQALEE ELAEWLGYSR DATA SEQUENCE ALLFISGFAA NQAVIAAMMA KEDRIAADRL SHASLLEAAS LSPSQLRRFA DATA SEQUENCE HNDVTHLARL LASPCPGQQM VVTEGVFSMD GDSAPLAEIQ QVTQQHNGWL DATA SEQUENCE MVDDAHGTGV IGEQGRGSCW LQKVKPELLV VTFGKGFGVS GAAVLCSSTV DATA SEQUENCE ADYLLQFARH LIYSTSMPPA QAQALRASLA VIRSDEGDAR REKLAALITR DATA SEQUENCE FRAGVQDLPF TLADSCSAIQ PLIVGDNSRA LQLAEKLRQQ GCWVTAIRPP DATA SEQUENCE TVPAGTARLR LTLTAAHEMQ DIDRLLEVLH GNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.014 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.223 63.200 0.038 0.000 0.593 3 W N 0.741 122.042 121.300 0.001 0.000 2.355 3 W HA -0.025 4.634 4.660 -0.002 0.000 0.309 3 W C 2.766 179.286 176.519 0.001 0.000 1.206 3 W CA 1.743 59.088 57.345 0.000 0.000 1.284 3 W CB -0.207 29.253 29.460 -0.000 0.000 1.145 3 W HN 0.898 nan 8.180 nan 0.000 0.502 4 Q N 0.793 120.747 119.800 0.257 0.000 2.170 4 Q HA -0.197 4.140 4.340 -0.005 0.000 0.203 4 Q C 1.678 177.740 176.000 0.103 0.000 0.976 4 Q CA 1.852 57.745 55.803 0.150 0.000 0.858 4 Q CB -0.242 28.557 28.738 0.102 0.000 0.907 4 Q HN 0.333 nan 8.270 nan 0.000 0.433 5 E N -0.353 119.894 120.200 0.079 0.000 2.107 5 E HA -0.162 4.184 4.350 -0.005 0.000 0.191 5 E C 1.729 178.350 176.600 0.036 0.000 0.982 5 E CA 0.933 57.358 56.400 0.042 0.000 0.809 5 E CB -0.066 29.644 29.700 0.017 0.000 0.756 5 E HN 0.276 nan 8.360 nan 0.000 0.459 6 K N 0.858 121.280 120.400 0.037 0.000 2.032 6 K HA -0.189 4.128 4.320 -0.005 0.000 0.209 6 K C 1.987 178.631 176.600 0.074 0.000 1.048 6 K CA 1.331 57.634 56.287 0.028 0.000 0.927 6 K CB 0.008 32.497 32.500 -0.018 0.000 0.712 6 K HN 0.018 nan 8.250 nan 0.000 0.441 7 I N 2.273 122.917 120.570 0.124 0.000 2.142 7 I HA -0.257 3.910 4.170 -0.005 0.000 0.240 7 I C 1.915 178.072 176.117 0.067 0.000 1.078 7 I CA 1.326 62.690 61.300 0.107 0.000 1.343 7 I CB -1.754 36.320 38.000 0.124 0.000 1.046 7 I HN 0.265 nan 8.210 nan 0.000 0.405 8 N N 1.476 120.211 118.700 0.058 0.000 2.104 8 N HA -0.131 4.606 4.740 -0.005 0.000 0.190 8 N C 1.930 177.459 175.510 0.032 0.000 1.024 8 N CA 1.751 54.825 53.050 0.040 0.000 0.853 8 N CB -0.363 38.145 38.487 0.036 0.000 1.008 8 N HN 0.396 nan 8.380 nan 0.000 0.424 9 A N 0.844 123.682 122.820 0.031 0.000 1.930 9 A HA 0.083 4.400 4.320 -0.005 0.000 0.217 9 A C 2.358 179.955 177.584 0.022 0.000 1.175 9 A CA 1.816 53.865 52.037 0.021 0.000 0.627 9 A CB -0.722 18.286 19.000 0.013 0.000 0.815 9 A HN 0.323 nan 8.150 nan 0.000 0.443 10 A N -0.341 122.497 122.820 0.030 0.000 1.898 10 A HA 0.030 4.347 4.320 -0.005 0.000 0.216 10 A C 2.148 179.748 177.584 0.028 0.000 1.181 10 A CA 1.371 53.425 52.037 0.029 0.000 0.620 10 A CB -0.543 18.480 19.000 0.039 0.000 0.819 10 A HN 0.452 nan 8.150 nan 0.000 0.442 11 L N -0.599 120.642 121.223 0.030 0.000 2.093 11 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 11 L C 1.950 178.834 176.870 0.022 0.000 1.085 11 L CA 1.341 56.197 54.840 0.027 0.000 0.755 11 L CB -0.521 41.554 42.059 0.028 0.000 0.904 11 L HN 0.262 nan 8.230 nan 0.000 0.435 12 D N 0.056 120.468 120.400 0.021 0.000 2.178 12 D HA -0.114 4.523 4.640 -0.005 0.000 0.202 12 D C 2.145 178.455 176.300 0.016 0.000 0.974 12 D CA 1.269 55.279 54.000 0.018 0.000 0.841 12 D CB 0.044 40.854 40.800 0.017 0.000 0.953 12 D HN 0.283 nan 8.370 nan 0.000 0.478 13 A N 0.281 123.110 122.820 0.016 0.000 2.119 13 A HA -0.017 4.300 4.320 -0.005 0.000 0.216 13 A C 1.162 178.754 177.584 0.014 0.000 1.152 13 A CA 0.133 52.178 52.037 0.014 0.000 0.708 13 A CB -0.203 18.805 19.000 0.013 0.000 0.805 13 A HN 0.057 nan 8.150 nan 0.000 0.460 14 R N 1.066 121.576 120.500 0.016 0.000 2.502 14 R HA 0.150 4.487 4.340 -0.005 0.000 0.292 14 R C -0.059 176.250 176.300 0.015 0.000 0.998 14 R CA 0.131 56.241 56.100 0.017 0.000 1.056 14 R CB 0.322 30.634 30.300 0.019 0.000 0.939 14 R HN 0.473 nan 8.270 nan 0.000 0.411 15 R N 1.663 122.172 120.500 0.014 0.000 2.679 15 R HA 0.083 4.420 4.340 -0.005 0.000 0.269 15 R C 1.220 177.529 176.300 0.014 0.000 1.076 15 R CA 0.090 56.198 56.100 0.013 0.000 1.160 15 R CB 0.441 30.748 30.300 0.012 0.000 1.054 15 R HN 0.714 nan 8.270 nan 0.000 0.507 16 A N 1.545 124.373 122.820 0.013 0.000 1.978 16 A HA -0.188 4.128 4.320 -0.005 0.000 0.220 16 A C 1.978 179.571 177.584 0.015 0.000 1.170 16 A CA 2.041 54.086 52.037 0.014 0.000 0.636 16 A CB -0.597 18.411 19.000 0.012 0.000 0.810 16 A HN 0.800 nan 8.150 nan 0.000 0.448 17 A N 0.195 123.023 122.820 0.014 0.000 2.169 17 A HA 0.004 4.321 4.320 -0.005 0.000 0.212 17 A C 1.477 179.071 177.584 0.017 0.000 1.153 17 A CA 1.212 53.257 52.037 0.014 0.000 0.756 17 A CB -0.292 18.715 19.000 0.012 0.000 0.813 17 A HN 0.736 nan 8.150 nan 0.000 0.471 18 D N -0.712 119.698 120.400 0.017 0.000 2.395 18 D HA 0.325 4.962 4.640 -0.005 0.000 0.213 18 D C 0.522 176.835 176.300 0.022 0.000 1.110 18 D CA 0.444 54.456 54.000 0.020 0.000 0.835 18 D CB 0.135 40.946 40.800 0.018 0.000 0.965 18 D HN 0.253 nan 8.370 nan 0.000 0.505 19 A N 1.132 123.966 122.820 0.023 0.000 2.331 19 A HA 0.508 4.825 4.320 -0.005 0.000 0.283 19 A C 0.003 177.604 177.584 0.029 0.000 1.142 19 A CA -0.541 51.511 52.037 0.025 0.000 0.812 19 A CB 0.648 19.663 19.000 0.024 0.000 1.074 19 A HN 0.260 nan 8.150 nan 0.000 0.497 20 L N 2.959 124.200 121.223 0.030 0.000 2.350 20 L HA 0.331 4.668 4.340 -0.005 0.000 0.275 20 L C 0.998 177.893 176.870 0.042 0.000 1.099 20 L CA -0.341 54.520 54.840 0.036 0.000 0.808 20 L CB 0.745 42.822 42.059 0.030 0.000 1.149 20 L HN 0.768 nan 8.230 nan 0.000 0.442 21 R N 2.249 122.783 120.500 0.057 0.000 2.707 21 R HA 0.283 4.620 4.340 -0.005 0.000 0.270 21 R C -0.108 176.235 176.300 0.073 0.000 1.083 21 R CA -0.902 55.241 56.100 0.071 0.000 1.182 21 R CB 0.422 30.780 30.300 0.098 0.000 1.084 21 R HN 0.487 nan 8.270 nan 0.000 0.528 22 R N 1.778 122.326 120.500 0.081 0.000 2.734 22 R HA 0.018 4.355 4.340 -0.005 0.000 0.266 22 R C 0.265 176.613 176.300 0.080 0.000 1.044 22 R CA 0.198 56.340 56.100 0.071 0.000 1.128 22 R CB 0.077 30.423 30.300 0.076 0.000 1.010 22 R HN 0.465 nan 8.270 nan 0.000 0.461 23 R N 1.619 122.133 120.500 0.022 0.000 2.543 23 R HA 0.062 4.399 4.340 -0.005 0.000 0.277 23 R C -0.478 175.831 176.300 0.016 0.000 1.074 23 R CA 0.023 56.089 56.100 -0.057 0.000 1.076 23 R CB 0.214 30.460 30.300 -0.090 0.000 0.993 23 R HN 0.520 nan 8.270 nan 0.000 0.459 24 Y N 0.446 120.778 120.300 0.053 0.000 2.331 24 Y HA 0.479 5.026 4.550 -0.005 0.000 0.338 24 Y C -2.271 173.624 175.900 -0.008 0.000 0.976 24 Y CA -3.867 54.261 58.100 0.047 0.000 1.137 24 Y CB 0.140 38.668 38.460 0.113 0.000 1.172 24 Y HN 0.414 nan 8.280 nan 0.000 0.478 25 P HA 0.316 nan 4.420 nan 0.000 0.280 25 P C -0.653 176.672 177.300 0.042 0.000 1.244 25 P CA -0.382 62.740 63.100 0.037 0.000 0.784 25 P CB 1.821 33.540 31.700 0.031 0.000 0.913 26 V N -0.971 118.943 119.914 0.000 0.000 2.864 26 V HA 0.760 4.877 4.120 -0.005 0.000 0.314 26 V C 0.982 177.064 176.094 -0.020 0.000 1.073 26 V CA -0.329 61.955 62.300 -0.027 0.000 0.956 26 V CB 1.314 33.097 31.823 -0.067 0.000 1.023 26 V HN 0.529 nan 8.190 nan 0.000 0.435 27 A N 1.293 124.103 122.820 -0.017 0.000 1.975 27 A HA 0.256 4.573 4.320 -0.005 0.000 0.215 27 A C 0.942 178.526 177.584 0.000 0.000 1.170 27 A CA 0.789 52.822 52.037 -0.007 0.000 0.656 27 A CB -0.175 18.823 19.000 -0.003 0.000 0.821 27 A HN 0.872 nan 8.150 nan 0.000 0.449 28 Q N -1.879 117.920 119.800 -0.001 0.000 2.289 28 Q HA 0.483 4.819 4.340 -0.005 0.000 0.270 28 Q C -0.122 175.876 176.000 -0.002 0.000 1.038 28 Q CA 0.286 56.105 55.803 0.025 0.000 0.812 28 Q CB 1.784 30.552 28.738 0.050 0.000 1.300 28 Q HN 0.233 nan 8.270 nan 0.000 0.427 29 G N 0.031 108.835 108.800 0.007 0.000 3.342 29 G HA2 0.426 4.383 3.960 -0.005 0.000 0.252 29 G HA3 0.426 4.383 3.960 -0.005 0.000 0.252 29 G C -0.045 174.859 174.900 0.007 0.000 1.011 29 G CA 0.341 45.428 45.100 -0.021 0.000 0.869 29 G HN 0.571 nan 8.290 nan 0.000 0.514 30 A N 0.164 123.017 122.820 0.056 0.000 2.303 30 A HA 0.847 5.164 4.320 -0.005 0.000 0.320 30 A C 0.771 178.419 177.584 0.107 0.000 1.192 30 A CA 0.347 52.421 52.037 0.061 0.000 0.821 30 A CB 0.755 19.766 19.000 0.018 0.000 1.188 30 A HN 1.761 nan 8.150 nan 0.000 0.492 31 G N 1.407 110.219 108.800 0.020 0.000 2.466 31 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.218 31 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.218 31 G C 0.907 175.647 174.900 -0.265 0.000 1.237 31 G CA 0.413 45.480 45.100 -0.056 0.000 0.954 31 G HN 1.062 nan 8.290 nan 0.000 0.580 32 R N -0.690 119.553 120.500 -0.429 0.000 2.092 32 R HA 0.027 4.364 4.340 -0.005 0.000 0.231 32 R C 0.370 176.197 176.300 -0.787 0.000 1.119 32 R CA 1.388 56.971 56.100 -0.863 0.000 0.970 32 R CB -0.029 29.840 30.300 -0.718 0.000 0.864 32 R HN 0.482 nan 8.270 nan 0.000 0.440 33 W N 0.388 121.558 121.300 -0.217 0.000 2.632 33 W HA 0.423 5.080 4.660 -0.006 0.000 0.328 33 W C -0.936 175.526 176.519 -0.095 0.000 1.044 33 W CA -0.930 56.336 57.345 -0.131 0.000 1.225 33 W CB 1.339 30.721 29.460 -0.129 0.000 1.396 33 W HN -0.060 nan 8.180 nan 0.000 0.499 34 L N 3.772 125.110 121.223 0.192 0.000 2.325 34 L HA 0.804 5.141 4.340 -0.005 0.000 0.278 34 L C -1.056 175.886 176.870 0.120 0.000 1.023 34 L CA -0.795 54.068 54.840 0.037 0.000 0.811 34 L CB 1.238 43.181 42.059 -0.193 0.000 1.249 34 L HN 0.199 nan 8.230 nan 0.000 0.431 35 V N 4.416 124.345 119.914 0.025 0.000 2.443 35 V HA 0.776 4.893 4.120 -0.005 0.000 0.293 35 V C -0.269 175.819 176.094 -0.009 0.000 1.021 35 V CA -0.385 61.950 62.300 0.059 0.000 0.848 35 V CB 1.268 33.107 31.823 0.027 0.000 0.998 35 V HN 0.856 nan 8.190 nan 0.000 0.424 36 A N 3.103 125.947 122.820 0.040 0.000 2.357 36 A HA 0.725 5.042 4.320 -0.005 0.000 0.295 36 A C 0.127 177.767 177.584 0.093 0.000 1.121 36 A CA -0.178 51.846 52.037 -0.022 0.000 0.742 36 A CB 0.834 19.668 19.000 -0.276 0.000 1.181 36 A HN 0.894 nan 8.150 nan 0.000 0.454 37 D N 1.223 121.658 120.400 0.058 0.000 4.635 37 D HA -0.216 4.421 4.640 -0.005 0.000 0.145 37 D C -0.080 176.246 176.300 0.042 0.000 0.678 37 D CA 2.479 56.515 54.000 0.060 0.000 1.200 37 D CB -0.656 40.195 40.800 0.085 0.000 0.687 37 D HN 0.728 nan 8.370 nan 0.000 0.557 38 D N 0.213 120.640 120.400 0.045 0.000 2.562 38 D HA 0.136 4.773 4.640 -0.005 0.000 0.246 38 D C -0.306 175.994 176.300 0.000 0.000 1.347 38 D CA -0.195 53.814 54.000 0.014 0.000 0.800 38 D CB 0.733 41.534 40.800 0.003 0.000 1.111 38 D HN 0.035 nan 8.370 nan 0.000 0.508 39 R N 1.334 121.854 120.500 0.033 0.000 2.407 39 R HA 0.396 4.733 4.340 -0.005 0.000 0.303 39 R C -0.139 176.128 176.300 -0.054 0.000 0.981 39 R CA -0.536 55.536 56.100 -0.047 0.000 0.905 39 R CB 1.331 31.588 30.300 -0.072 0.000 1.099 39 R HN 0.085 nan 8.270 nan 0.000 0.459 40 Q N 2.854 122.568 119.800 -0.145 0.000 2.267 40 Q HA 0.286 4.623 4.340 -0.005 0.000 0.255 40 Q C -0.876 175.122 176.000 -0.004 0.000 0.923 40 Q CA 0.015 55.799 55.803 -0.031 0.000 0.925 40 Q CB 1.095 29.725 28.738 -0.180 0.000 1.195 40 Q HN 0.440 nan 8.270 nan 0.000 0.417 41 Y N 0.465 120.965 120.300 0.334 0.000 2.462 41 Y HA 0.350 4.897 4.550 -0.005 0.000 0.346 41 Y C 0.161 176.226 175.900 0.275 0.000 0.976 41 Y CA -0.865 57.441 58.100 0.342 0.000 1.044 41 Y CB 1.346 39.994 38.460 0.314 0.000 1.230 41 Y HN 0.436 nan 8.280 nan 0.000 0.455 42 L N 2.989 124.314 121.223 0.171 0.000 2.455 42 L HA 0.090 4.426 4.340 -0.005 0.000 0.272 42 L C 0.185 176.880 176.870 -0.292 0.000 1.174 42 L CA 0.049 54.629 54.840 -0.433 0.000 0.869 42 L CB 0.232 42.023 42.059 -0.448 0.000 1.130 42 L HN 0.601 nan 8.230 nan 0.000 0.474 43 N N 3.159 121.603 118.700 -0.426 0.000 2.462 43 N HA 0.183 4.920 4.740 -0.005 0.000 0.242 43 N C -0.576 174.752 175.510 -0.303 0.000 1.010 43 N CA -0.111 52.822 53.050 -0.195 0.000 0.939 43 N CB 0.377 38.787 38.487 -0.129 0.000 1.127 43 N HN 0.287 nan 8.380 nan 0.000 0.509 44 F N 1.006 121.049 119.950 0.156 0.000 2.850 44 F HA 0.196 4.720 4.527 -0.005 0.000 0.306 44 F C 1.437 177.291 175.800 0.090 0.000 1.162 44 F CA -0.322 57.699 58.000 0.034 0.000 1.327 44 F CB 0.157 39.100 39.000 -0.094 0.000 0.953 44 F HN 0.515 nan 8.300 nan 0.000 0.507 45 S N -2.256 113.605 115.700 0.269 0.000 2.847 45 S HA 0.191 4.658 4.470 -0.005 0.000 0.254 45 S C 0.461 175.179 174.600 0.196 0.000 1.039 45 S CA 0.021 58.377 58.200 0.261 0.000 1.113 45 S CB -0.334 63.102 63.200 0.394 0.000 1.092 45 S HN 0.108 nan 8.310 nan 0.000 0.620 46 S N 1.441 117.233 115.700 0.153 0.000 2.713 46 S HA 0.531 4.998 4.470 -0.005 0.000 0.283 46 S C 0.229 174.865 174.600 0.061 0.000 1.161 46 S CA -0.689 57.565 58.200 0.089 0.000 0.999 46 S CB 0.720 63.946 63.200 0.042 0.000 1.039 46 S HN 0.192 nan 8.310 nan 0.000 0.548 47 N N 0.576 119.235 118.700 -0.069 0.000 2.268 47 N HA 0.123 4.860 4.740 -0.005 0.000 0.204 47 N C -0.696 174.405 175.510 -0.681 0.000 1.124 47 N CA 0.127 52.945 53.050 -0.387 0.000 0.838 47 N CB -0.124 38.224 38.487 -0.231 0.000 0.994 47 N HN 0.718 nan 8.380 nan 0.000 0.489 48 D N 0.113 120.355 120.400 -0.263 0.000 2.801 48 D HA 0.007 4.644 4.640 -0.005 0.000 0.232 48 D C 0.538 176.830 176.300 -0.014 0.000 1.128 48 D CA -0.302 53.615 54.000 -0.139 0.000 1.003 48 D CB -0.224 40.554 40.800 -0.036 0.000 1.110 48 D HN 0.057 nan 8.370 nan 0.000 0.477 49 Y N 0.288 120.656 120.300 0.114 0.000 2.403 49 Y HA -0.033 4.514 4.550 -0.005 0.000 0.291 49 Y C 1.732 177.685 175.900 0.088 0.000 1.143 49 Y CA 0.691 58.858 58.100 0.111 0.000 1.257 49 Y CB -0.217 38.318 38.460 0.125 0.000 0.984 49 Y HN 0.338 nan 8.280 nan 0.000 0.550 50 L N -1.591 119.750 121.223 0.197 0.000 2.693 50 L HA 0.333 4.670 4.340 -0.005 0.000 0.235 50 L C 1.489 178.411 176.870 0.086 0.000 1.127 50 L CA 0.464 55.379 54.840 0.123 0.000 0.914 50 L CB 0.029 42.132 42.059 0.073 0.000 1.193 50 L HN 0.301 nan 8.230 nan 0.000 0.502 51 G N 0.475 109.321 108.800 0.078 0.000 2.160 51 G HA2 -0.278 3.678 3.960 -0.005 0.000 0.251 51 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.251 51 G C 0.584 175.537 174.900 0.088 0.000 1.008 51 G CA 0.083 45.222 45.100 0.065 0.000 0.724 51 G HN 0.179 nan 8.290 nan 0.000 0.514 52 L N 1.539 122.798 121.223 0.060 0.000 2.492 52 L HA 0.140 4.477 4.340 -0.005 0.000 0.223 52 L C 2.844 179.725 176.870 0.018 0.000 1.132 52 L CA 2.144 57.013 54.840 0.049 0.000 0.850 52 L CB -0.486 41.553 42.059 -0.034 0.000 0.966 52 L HN 0.637 nan 8.230 nan 0.000 0.454 53 S N -1.418 114.269 115.700 -0.023 0.000 2.400 53 S HA -0.195 4.272 4.470 -0.005 0.000 0.232 53 S C 1.465 175.893 174.600 -0.287 0.000 1.025 53 S CA 1.121 59.216 58.200 -0.176 0.000 0.993 53 S CB -0.559 62.506 63.200 -0.224 0.000 0.808 53 S HN 0.548 nan 8.310 nan 0.000 0.478 54 H N 0.127 119.182 119.070 -0.025 0.000 2.487 54 H HA 0.240 4.793 4.556 -0.005 0.000 0.290 54 H C -0.003 175.328 175.328 0.005 0.000 1.081 54 H CA -0.256 55.774 56.048 -0.030 0.000 1.116 54 H CB -0.203 29.537 29.762 -0.037 0.000 1.560 54 H HN 0.482 nan 8.280 nan 0.000 0.548 55 H N 3.190 122.264 119.070 0.007 0.000 2.722 55 H HA 0.039 4.591 4.556 -0.005 0.000 0.328 55 H C -1.641 173.682 175.328 -0.009 0.000 1.067 55 H CA -1.904 54.144 56.048 -0.000 0.000 1.447 55 H CB 1.793 31.542 29.762 -0.022 0.000 1.469 55 H HN 0.090 nan 8.280 nan 0.000 0.544 56 P HA -0.161 nan 4.420 nan 0.000 0.218 56 P C 1.087 178.464 177.300 0.127 0.000 1.148 56 P CA 1.305 64.402 63.100 -0.005 0.000 0.822 56 P CB 0.370 32.010 31.700 -0.100 0.000 0.784 57 Q N -0.800 119.211 119.800 0.352 0.000 2.123 57 Q HA -0.034 4.303 4.340 -0.005 0.000 0.199 57 Q C 2.350 178.427 176.000 0.129 0.000 0.966 57 Q CA 1.003 56.943 55.803 0.229 0.000 0.845 57 Q CB -0.388 28.489 28.738 0.231 0.000 0.907 57 Q HN 0.299 nan 8.270 nan 0.000 0.439 58 I N 0.383 121.030 120.570 0.128 0.000 2.286 58 I HA -0.246 3.921 4.170 -0.005 0.000 0.245 58 I C 2.140 178.308 176.117 0.085 0.000 1.104 58 I CA 0.909 62.242 61.300 0.054 0.000 1.397 58 I CB -0.191 37.803 38.000 -0.009 0.000 1.072 58 I HN 0.179 nan 8.210 nan 0.000 0.417 59 I N 0.419 121.026 120.570 0.060 0.000 2.163 59 I HA -0.315 3.852 4.170 -0.005 0.000 0.243 59 I C 2.756 178.946 176.117 0.121 0.000 1.085 59 I CA 1.287 62.611 61.300 0.040 0.000 1.347 59 I CB -0.325 37.676 38.000 0.001 0.000 1.044 59 I HN 0.153 nan 8.210 nan 0.000 0.408 60 R N 1.000 121.560 120.500 0.100 0.000 2.091 60 R HA -0.133 4.204 4.340 -0.005 0.000 0.238 60 R C 2.273 178.641 176.300 0.113 0.000 1.136 60 R CA 1.765 57.920 56.100 0.093 0.000 0.959 60 R CB -0.776 29.562 30.300 0.064 0.000 0.856 60 R HN 0.425 nan 8.270 nan 0.000 0.437 61 A N -0.043 122.849 122.820 0.120 0.000 1.877 61 A HA -0.197 4.120 4.320 -0.005 0.000 0.216 61 A C 2.088 179.770 177.584 0.163 0.000 1.186 61 A CA 1.357 53.460 52.037 0.110 0.000 0.620 61 A CB -1.152 17.897 19.000 0.082 0.000 0.822 61 A HN 0.667 nan 8.150 nan 0.000 0.443 62 W N 0.805 122.107 121.300 0.004 0.000 2.338 62 W HA -0.233 4.424 4.660 -0.005 0.000 0.304 62 W C 1.950 178.477 176.519 0.012 0.000 1.212 62 W CA 2.212 59.562 57.345 0.008 0.000 1.264 62 W CB -0.434 29.026 29.460 0.001 0.000 1.142 62 W HN 0.525 nan 8.180 nan 0.000 0.512 63 Q N -0.020 119.948 119.800 0.281 0.000 2.049 63 Q HA -0.227 4.110 4.340 -0.005 0.000 0.198 63 Q C 2.406 178.431 176.000 0.042 0.000 0.971 63 Q CA 1.692 57.588 55.803 0.156 0.000 0.833 63 Q CB -0.435 28.395 28.738 0.153 0.000 0.896 63 Q HN 0.355 nan 8.270 nan 0.000 0.434 64 Q N -0.526 119.297 119.800 0.038 0.000 2.119 64 Q HA -0.094 4.243 4.340 -0.005 0.000 0.201 64 Q C 2.028 178.000 176.000 -0.046 0.000 0.972 64 Q CA 1.205 57.001 55.803 -0.013 0.000 0.847 64 Q CB -0.156 28.578 28.738 -0.007 0.000 0.903 64 Q HN 0.488 nan 8.270 nan 0.000 0.433 65 G N 0.190 108.986 108.800 -0.006 0.000 2.462 65 G HA2 -0.245 3.711 3.960 -0.005 0.000 0.220 65 G HA3 -0.245 3.711 3.960 -0.005 0.000 0.220 65 G C 1.353 176.260 174.900 0.011 0.000 1.121 65 G CA 0.838 45.968 45.100 0.050 0.000 0.758 65 G HN 0.424 nan 8.290 nan 0.000 0.559 66 A N 0.437 123.210 122.820 -0.078 0.000 1.930 66 A HA 0.141 4.457 4.320 -0.005 0.000 0.215 66 A C 2.129 179.663 177.584 -0.083 0.000 1.176 66 A CA 1.901 53.881 52.037 -0.094 0.000 0.632 66 A CB -0.249 18.669 19.000 -0.136 0.000 0.819 66 A HN 0.336 nan 8.150 nan 0.000 0.445 67 E N -0.176 119.968 120.200 -0.092 0.000 2.077 67 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 67 E C 2.143 178.637 176.600 -0.176 0.000 0.989 67 E CA 1.782 58.118 56.400 -0.107 0.000 0.800 67 E CB -0.204 29.442 29.700 -0.090 0.000 0.746 67 E HN 0.716 nan 8.360 nan 0.000 0.452 68 Q N -1.639 117.988 119.800 -0.288 0.000 2.083 68 Q HA -0.051 4.286 4.340 -0.005 0.000 0.198 68 Q C 0.713 176.316 176.000 -0.661 0.000 0.969 68 Q CA 1.388 56.846 55.803 -0.576 0.000 0.838 68 Q CB 0.065 28.258 28.738 -0.908 0.000 0.900 68 Q HN 0.317 nan 8.270 nan 0.000 0.436 69 F N -0.931 118.962 119.950 -0.095 0.000 2.706 69 F HA 0.425 4.949 4.527 -0.006 0.000 0.313 69 F C 0.929 176.673 175.800 -0.093 0.000 1.096 69 F CA 0.290 58.230 58.000 -0.100 0.000 1.219 69 F CB 0.905 39.828 39.000 -0.129 0.000 1.051 69 F HN 0.204 nan 8.300 nan 0.000 0.568 70 G N 0.910 109.727 108.800 0.029 0.000 2.642 70 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.231 70 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.231 70 G C 0.353 175.243 174.900 -0.017 0.000 1.338 70 G CA -0.172 44.929 45.100 0.002 0.000 0.883 70 G HN -0.069 nan 8.290 nan 0.000 0.570 71 I N 1.041 121.588 120.570 -0.037 0.000 3.904 71 I HA 0.317 4.484 4.170 -0.005 0.000 0.235 71 I C 2.349 178.431 176.117 -0.059 0.000 1.062 71 I CA 1.481 62.734 61.300 -0.078 0.000 1.574 71 I CB -1.575 36.379 38.000 -0.076 0.000 1.503 71 I HN 0.956 nan 8.210 nan 0.000 0.463 72 G N 0.860 109.641 108.800 -0.033 0.000 2.544 72 G HA2 0.235 4.192 3.960 -0.005 0.000 0.242 72 G HA3 0.235 4.192 3.960 -0.005 0.000 0.242 72 G C 0.953 175.850 174.900 -0.005 0.000 1.247 72 G CA 0.481 45.571 45.100 -0.017 0.000 0.840 72 G HN 0.435 nan 8.290 nan 0.000 0.578 73 S N -0.046 115.661 115.700 0.011 0.000 2.496 73 S HA 0.237 4.704 4.470 -0.005 0.000 0.224 73 S C 1.955 176.572 174.600 0.028 0.000 0.996 73 S CA 0.960 59.177 58.200 0.028 0.000 0.927 73 S CB 0.023 63.274 63.200 0.086 0.000 0.774 73 S HN 2.277 nan 8.310 nan 0.000 0.524 74 G N -0.027 108.787 108.800 0.023 0.000 2.176 74 G HA2 0.190 4.147 3.960 -0.005 0.000 0.253 74 G HA3 0.190 4.147 3.960 -0.005 0.000 0.253 74 G C 0.637 175.554 174.900 0.027 0.000 0.979 74 G CA -0.034 45.079 45.100 0.022 0.000 0.641 74 G HN 1.722 nan 8.290 nan 0.000 0.530 75 G N -1.405 107.414 108.800 0.032 0.000 2.368 75 G HA2 0.614 4.571 3.960 -0.005 0.000 0.269 75 G HA3 0.614 4.571 3.960 -0.005 0.000 0.269 75 G C -0.045 174.873 174.900 0.031 0.000 1.291 75 G CA 0.763 45.883 45.100 0.033 0.000 0.903 75 G HN 1.911 nan 8.290 nan 0.000 0.483 76 S N -0.521 115.199 115.700 0.033 0.000 2.652 76 S HA 0.551 5.018 4.470 -0.005 0.000 0.270 76 S C 1.702 176.321 174.600 0.032 0.000 1.243 76 S CA 0.855 59.065 58.200 0.017 0.000 0.999 76 S CB 1.298 64.503 63.200 0.009 0.000 0.973 76 S HN 2.106 nan 8.310 nan 0.000 0.544 77 G N -0.089 108.722 108.800 0.019 0.000 2.470 77 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.220 77 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.220 77 G C 0.876 175.768 174.900 -0.014 0.000 1.121 77 G CA 0.636 45.747 45.100 0.018 0.000 0.766 77 G HN 0.872 nan 8.290 nan 0.000 0.553 78 H N -1.721 117.252 119.070 -0.162 0.000 2.551 78 H HA 0.390 4.943 4.556 -0.005 0.000 0.271 78 H C 1.415 176.688 175.328 -0.092 0.000 0.984 78 H CA -0.009 55.938 56.048 -0.168 0.000 1.164 78 H CB 0.576 30.192 29.762 -0.244 0.000 1.437 78 H HN 0.237 nan 8.280 nan 0.000 0.550 79 V N -0.975 118.967 119.914 0.046 0.000 6.561 79 V HA 0.080 4.197 4.120 -0.005 0.000 0.157 79 V C 1.409 177.526 176.094 0.039 0.000 1.389 79 V CA 0.424 62.745 62.300 0.036 0.000 1.058 79 V CB 0.266 32.117 31.823 0.047 0.000 2.168 79 V HN 0.311 nan 8.190 nan 0.000 0.310 80 S N 0.062 115.788 115.700 0.045 0.000 2.572 80 S HA 0.196 4.663 4.470 -0.005 0.000 0.228 80 S C 1.220 175.858 174.600 0.064 0.000 0.963 80 S CA 0.498 58.726 58.200 0.048 0.000 0.939 80 S CB 0.141 63.361 63.200 0.034 0.000 0.804 80 S HN 0.833 nan 8.310 nan 0.000 0.480 81 G N 0.388 109.236 108.800 0.081 0.000 3.371 81 G HA2 0.168 4.125 3.960 -0.005 0.000 0.248 81 G HA3 0.168 4.125 3.960 -0.005 0.000 0.248 81 G C -0.405 174.618 174.900 0.204 0.000 1.161 81 G CA -0.325 44.840 45.100 0.108 0.000 0.796 81 G HN 0.511 nan 8.290 nan 0.000 0.539 82 Y N 2.055 122.380 120.300 0.041 0.000 2.594 82 Y HA 0.571 5.118 4.550 -0.006 0.000 0.342 82 Y C 0.419 176.364 175.900 0.075 0.000 1.010 82 Y CA -1.698 56.456 58.100 0.090 0.000 1.270 82 Y CB 0.552 39.004 38.460 -0.014 0.000 1.125 82 Y HN 0.013 nan 8.280 nan 0.000 0.513 83 S N 3.407 119.055 115.700 -0.087 0.000 2.592 83 S HA 0.190 4.657 4.470 -0.005 0.000 0.271 83 S C 1.428 175.678 174.600 -0.584 0.000 1.326 83 S CA -0.147 57.787 58.200 -0.443 0.000 1.024 83 S CB 0.621 63.336 63.200 -0.809 0.000 0.921 83 S HN 0.749 nan 8.310 nan 0.000 0.527 84 V N 3.852 123.506 119.914 -0.433 0.000 2.546 84 V HA -0.106 4.011 4.120 -0.005 0.000 0.254 84 V C 1.797 177.670 176.094 -0.368 0.000 1.076 84 V CA 2.060 64.153 62.300 -0.345 0.000 1.087 84 V CB -1.334 30.379 31.823 -0.184 0.000 0.674 84 V HN 0.699 nan 8.190 nan 0.000 0.470 85 V N 0.756 120.363 119.914 -0.510 0.000 2.453 85 V HA -0.185 3.932 4.120 -0.005 0.000 0.247 85 V C 2.473 178.350 176.094 -0.362 0.000 1.048 85 V CA 2.333 64.365 62.300 -0.447 0.000 1.049 85 V CB -1.328 30.133 31.823 -0.603 0.000 0.672 85 V HN 0.633 nan 8.190 nan 0.000 0.457 86 H N -0.074 118.799 119.070 -0.328 0.000 2.357 86 H HA -0.177 4.375 4.556 -0.005 0.000 0.301 86 H C 2.453 177.660 175.328 -0.201 0.000 1.082 86 H CA 1.701 57.611 56.048 -0.229 0.000 1.342 86 H CB 0.043 29.691 29.762 -0.191 0.000 1.389 86 H HN 0.415 nan 8.280 nan 0.000 0.511 87 Q N 0.812 120.439 119.800 -0.288 0.000 2.084 87 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 87 Q C 2.463 178.436 176.000 -0.046 0.000 0.978 87 Q CA 1.326 57.041 55.803 -0.147 0.000 0.844 87 Q CB -0.120 28.441 28.738 -0.295 0.000 0.898 87 Q HN 0.501 nan 8.270 nan 0.000 0.426 88 A N 1.056 123.821 122.820 -0.091 0.000 1.902 88 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 88 A C 2.064 179.635 177.584 -0.022 0.000 1.181 88 A CA 1.079 53.086 52.037 -0.050 0.000 0.623 88 A CB -0.820 18.137 19.000 -0.071 0.000 0.818 88 A HN 0.537 nan 8.150 nan 0.000 0.443 89 L N -0.458 120.747 121.223 -0.031 0.000 2.046 89 L HA -0.223 4.114 4.340 -0.005 0.000 0.208 89 L C 2.548 179.447 176.870 0.049 0.000 1.077 89 L CA 2.133 56.968 54.840 -0.009 0.000 0.747 89 L CB -0.535 41.512 42.059 -0.021 0.000 0.896 89 L HN 0.548 nan 8.230 nan 0.000 0.432 90 E N -0.230 120.017 120.200 0.079 0.000 2.058 90 E HA -0.285 4.062 4.350 -0.005 0.000 0.194 90 E C 1.957 178.626 176.600 0.115 0.000 0.997 90 E CA 1.667 58.136 56.400 0.115 0.000 0.801 90 E CB -0.070 29.712 29.700 0.137 0.000 0.746 90 E HN 0.569 nan 8.360 nan 0.000 0.450 91 E N 0.654 120.909 120.200 0.091 0.000 2.058 91 E HA -0.227 4.120 4.350 -0.005 0.000 0.194 91 E C 2.068 178.728 176.600 0.101 0.000 0.997 91 E CA 1.226 57.680 56.400 0.089 0.000 0.801 91 E CB -0.044 29.692 29.700 0.060 0.000 0.746 91 E HN 0.289 nan 8.360 nan 0.000 0.450 92 E N 0.554 120.801 120.200 0.080 0.000 2.072 92 E HA -0.163 4.184 4.350 -0.005 0.000 0.191 92 E C 2.196 178.900 176.600 0.174 0.000 0.985 92 E CA 0.730 57.181 56.400 0.085 0.000 0.801 92 E CB -0.046 29.663 29.700 0.015 0.000 0.750 92 E HN 0.196 nan 8.360 nan 0.000 0.452 93 L N 0.570 121.915 121.223 0.203 0.000 2.046 93 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 93 L C 2.553 179.635 176.870 0.352 0.000 1.077 93 L CA 1.118 56.179 54.840 0.368 0.000 0.747 93 L CB -0.458 41.799 42.059 0.330 0.000 0.896 93 L HN 0.159 nan 8.230 nan 0.000 0.432 94 A N -0.634 122.330 122.820 0.241 0.000 1.902 94 A HA -0.234 4.083 4.320 -0.005 0.000 0.217 94 A C 2.341 180.058 177.584 0.221 0.000 1.181 94 A CA 1.673 53.844 52.037 0.225 0.000 0.623 94 A CB -0.501 18.607 19.000 0.180 0.000 0.818 94 A HN 0.415 nan 8.150 nan 0.000 0.443 95 E N -1.202 119.116 120.200 0.197 0.000 2.077 95 E HA -0.234 4.113 4.350 -0.005 0.000 0.193 95 E C 1.836 178.557 176.600 0.203 0.000 0.989 95 E CA 1.602 58.105 56.400 0.172 0.000 0.800 95 E CB -0.312 29.471 29.700 0.138 0.000 0.746 95 E HN 0.773 nan 8.360 nan 0.000 0.452 96 W N 1.285 122.600 121.300 0.026 0.000 2.355 96 W HA -0.134 4.523 4.660 -0.005 0.000 0.309 96 W C 1.861 178.332 176.519 -0.080 0.000 1.206 96 W CA 1.393 58.713 57.345 -0.041 0.000 1.284 96 W CB -0.550 28.905 29.460 -0.009 0.000 1.145 96 W HN 0.020 nan 8.180 nan 0.000 0.502 97 L N 0.398 121.573 121.223 -0.080 0.000 2.558 97 L HA 0.288 4.625 4.340 -0.005 0.000 0.225 97 L C 1.758 178.745 176.870 0.195 0.000 1.128 97 L CA 0.761 55.510 54.840 -0.151 0.000 0.868 97 L CB -0.794 41.244 42.059 -0.035 0.000 1.006 97 L HN 0.278 nan 8.230 nan 0.000 0.454 98 G N -1.071 107.851 108.800 0.202 0.000 2.130 98 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.216 98 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.216 98 G C -0.289 174.617 174.900 0.010 0.000 0.999 98 G CA -0.494 44.705 45.100 0.165 0.000 0.686 98 G HN 0.196 nan 8.290 nan 0.000 0.515 99 Y N -0.201 120.140 120.300 0.067 0.000 2.528 99 Y HA 0.585 5.132 4.550 -0.005 0.000 0.335 99 Y C 1.694 177.624 175.900 0.049 0.000 1.093 99 Y CA 0.013 58.139 58.100 0.044 0.000 1.134 99 Y CB 1.902 40.384 38.460 0.036 0.000 1.253 99 Y HN 0.034 nan 8.280 nan 0.000 0.478 100 S N 0.966 116.774 115.700 0.179 0.000 2.406 100 S HA 0.076 4.543 4.470 -0.005 0.000 0.228 100 S C 0.291 174.971 174.600 0.134 0.000 1.020 100 S CA 0.791 59.063 58.200 0.120 0.000 0.965 100 S CB -0.036 63.213 63.200 0.082 0.000 0.798 100 S HN 0.381 nan 8.310 nan 0.000 0.488 101 R N -0.089 120.508 120.500 0.162 0.000 2.698 101 R HA 0.745 5.082 4.340 -0.005 0.000 0.275 101 R C -1.255 175.117 176.300 0.119 0.000 1.001 101 R CA -0.572 55.604 56.100 0.127 0.000 0.896 101 R CB 1.648 32.010 30.300 0.103 0.000 1.218 101 R HN 0.129 nan 8.270 nan 0.000 0.462 102 A N 2.620 125.506 122.820 0.109 0.000 2.371 102 A HA 0.792 5.109 4.320 -0.005 0.000 0.311 102 A C -1.053 176.586 177.584 0.092 0.000 1.068 102 A CA -0.653 51.445 52.037 0.102 0.000 0.744 102 A CB 1.206 20.286 19.000 0.134 0.000 1.239 102 A HN 0.500 nan 8.150 nan 0.000 0.435 103 L N 2.690 123.967 121.223 0.090 0.000 2.356 103 L HA 0.458 4.795 4.340 -0.005 0.000 0.277 103 L C -0.596 176.251 176.870 -0.039 0.000 0.996 103 L CA -0.432 54.413 54.840 0.008 0.000 0.822 103 L CB 1.723 43.789 42.059 0.012 0.000 1.256 103 L HN 0.606 nan 8.230 nan 0.000 0.413 104 L N 2.934 124.071 121.223 -0.144 0.000 2.371 104 L HA 0.461 4.797 4.340 -0.005 0.000 0.272 104 L C -0.774 175.837 176.870 -0.431 0.000 1.124 104 L CA 0.074 54.852 54.840 -0.103 0.000 0.816 104 L CB 0.750 42.779 42.059 -0.050 0.000 1.129 104 L HN 0.402 nan 8.230 nan 0.000 0.448 105 F N 1.159 121.122 119.950 0.023 0.000 2.640 105 F HA 0.301 4.824 4.527 -0.006 0.000 0.324 105 F C 0.657 176.471 175.800 0.023 0.000 1.077 105 F CA -0.606 57.398 58.000 0.008 0.000 0.965 105 F CB 1.456 40.450 39.000 -0.009 0.000 1.351 105 F HN 0.190 nan 8.300 nan 0.000 0.487 106 I N 0.678 121.386 120.570 0.231 0.000 2.928 106 I HA 0.060 4.227 4.170 -0.005 0.000 0.266 106 I C 0.388 176.584 176.117 0.133 0.000 1.234 106 I CA 0.793 62.181 61.300 0.147 0.000 1.483 106 I CB -0.465 37.602 38.000 0.112 0.000 1.097 106 I HN 0.487 nan 8.210 nan 0.000 0.455 107 S N -2.818 112.961 115.700 0.131 0.000 2.615 107 S HA 0.501 4.968 4.470 -0.005 0.000 0.268 107 S C 0.703 175.315 174.600 0.019 0.000 1.146 107 S CA -0.424 57.821 58.200 0.075 0.000 0.818 107 S CB 0.512 63.773 63.200 0.101 0.000 1.111 107 S HN 0.040 nan 8.310 nan 0.000 0.465 108 G N 0.355 109.140 108.800 -0.025 0.000 2.421 108 G HA2 0.008 3.965 3.960 -0.005 0.000 0.216 108 G HA3 0.008 3.965 3.960 -0.005 0.000 0.216 108 G C 0.946 175.774 174.900 -0.119 0.000 1.171 108 G CA 0.631 45.661 45.100 -0.117 0.000 0.775 108 G HN 0.538 nan 8.290 nan 0.000 0.543 109 F N 1.875 121.745 119.950 -0.133 0.000 2.091 109 F HA -0.095 4.430 4.527 -0.004 0.000 0.299 109 F C 3.072 178.805 175.800 -0.111 0.000 1.103 109 F CA 1.415 59.344 58.000 -0.119 0.000 1.228 109 F CB -0.313 38.638 39.000 -0.082 0.000 0.984 109 F HN 0.246 nan 8.300 nan 0.000 0.477 110 A N -0.364 122.519 122.820 0.104 0.000 1.902 110 A HA -0.063 4.254 4.320 -0.005 0.000 0.217 110 A C 2.375 179.808 177.584 -0.252 0.000 1.181 110 A CA 1.736 53.804 52.037 0.052 0.000 0.623 110 A CB -1.341 17.760 19.000 0.168 0.000 0.818 110 A HN 0.336 nan 8.150 nan 0.000 0.443 111 A N 0.342 122.887 122.820 -0.459 0.000 1.858 111 A HA -0.208 4.108 4.320 -0.005 0.000 0.216 111 A C 1.970 179.172 177.584 -0.638 0.000 1.190 111 A CA 1.839 53.264 52.037 -1.021 0.000 0.617 111 A CB -0.723 17.878 19.000 -0.666 0.000 0.827 111 A HN 0.518 nan 8.150 nan 0.000 0.443 112 N N -0.587 117.885 118.700 -0.380 0.000 2.104 112 N HA -0.202 4.535 4.740 -0.005 0.000 0.190 112 N C 1.903 177.264 175.510 -0.248 0.000 1.024 112 N CA 1.854 54.737 53.050 -0.278 0.000 0.853 112 N CB -0.424 37.909 38.487 -0.257 0.000 1.008 112 N HN 0.640 nan 8.380 nan 0.000 0.424 113 Q N 0.568 120.233 119.800 -0.226 0.000 2.123 113 Q HA 0.139 4.476 4.340 -0.005 0.000 0.199 113 Q C 1.779 177.548 176.000 -0.385 0.000 0.966 113 Q CA 1.501 57.184 55.803 -0.202 0.000 0.845 113 Q CB -0.364 28.339 28.738 -0.058 0.000 0.907 113 Q HN 0.342 nan 8.270 nan 0.000 0.439 114 A N -0.714 121.838 122.820 -0.448 0.000 1.969 114 A HA -0.071 4.246 4.320 -0.005 0.000 0.218 114 A C 2.198 179.635 177.584 -0.245 0.000 1.169 114 A CA 1.411 53.165 52.037 -0.471 0.000 0.635 114 A CB -0.592 18.296 19.000 -0.187 0.000 0.810 114 A HN 0.262 nan 8.150 nan 0.000 0.445 115 V N -0.033 119.743 119.914 -0.230 0.000 2.307 115 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 115 V C 2.386 178.457 176.094 -0.039 0.000 1.045 115 V CA 1.959 64.210 62.300 -0.082 0.000 1.024 115 V CB -0.566 31.194 31.823 -0.104 0.000 0.651 115 V HN 0.566 nan 8.190 nan 0.000 0.449 116 I N 0.267 120.783 120.570 -0.089 0.000 2.315 116 I HA -0.191 3.975 4.170 -0.005 0.000 0.248 116 I C 2.601 178.696 176.117 -0.036 0.000 1.117 116 I CA 1.323 62.595 61.300 -0.047 0.000 1.404 116 I CB -0.447 37.518 38.000 -0.059 0.000 1.071 116 I HN 0.278 nan 8.210 nan 0.000 0.419 117 A N 0.536 123.297 122.820 -0.098 0.000 1.933 117 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 117 A C 2.473 180.070 177.584 0.021 0.000 1.175 117 A CA 1.786 53.787 52.037 -0.059 0.000 0.628 117 A CB -0.689 18.217 19.000 -0.157 0.000 0.814 117 A HN 0.425 nan 8.150 nan 0.000 0.444 118 A N -1.128 121.723 122.820 0.051 0.000 1.970 118 A HA 0.114 4.431 4.320 -0.005 0.000 0.216 118 A C 2.150 179.901 177.584 0.278 0.000 1.170 118 A CA 1.523 53.663 52.037 0.173 0.000 0.645 118 A CB -0.327 18.817 19.000 0.240 0.000 0.816 118 A HN 0.500 nan 8.150 nan 0.000 0.447 119 M N -1.125 118.594 119.600 0.199 0.000 2.516 119 M HA 0.220 4.697 4.480 -0.005 0.000 0.259 119 M C -0.326 176.008 176.300 0.057 0.000 1.146 119 M CA 0.313 55.702 55.300 0.147 0.000 1.122 119 M CB 0.210 32.861 32.600 0.084 0.000 1.341 119 M HN 0.195 nan 8.290 nan 0.000 0.478 120 M N 0.661 120.286 119.600 0.041 0.000 2.238 120 M HA 0.532 5.009 4.480 -0.005 0.000 0.350 120 M C -0.139 176.167 176.300 0.011 0.000 1.138 120 M CA -0.477 54.831 55.300 0.013 0.000 1.040 120 M CB 0.731 33.338 32.600 0.011 0.000 1.639 120 M HN -0.026 nan 8.290 nan 0.000 0.451 121 A N 3.326 126.144 122.820 -0.004 0.000 2.284 121 A HA 0.562 4.878 4.320 -0.005 0.000 0.317 121 A C 1.074 178.655 177.584 -0.005 0.000 1.120 121 A CA -0.539 51.495 52.037 -0.005 0.000 0.900 121 A CB 0.843 19.833 19.000 -0.016 0.000 1.319 121 A HN 0.914 nan 8.150 nan 0.000 0.494 122 K N -0.385 120.013 120.400 -0.004 0.000 2.211 122 K HA -0.165 4.152 4.320 -0.005 0.000 0.204 122 K C 0.749 177.346 176.600 -0.005 0.000 1.047 122 K CA 2.183 58.470 56.287 -0.001 0.000 0.935 122 K CB -0.167 32.333 32.500 -0.000 0.000 0.728 122 K HN 0.583 nan 8.250 nan 0.000 0.452 123 E N 1.370 121.563 120.200 -0.011 0.000 2.274 123 E HA -0.022 4.325 4.350 -0.005 0.000 0.194 123 E C -0.017 176.573 176.600 -0.017 0.000 0.996 123 E CA 0.731 57.122 56.400 -0.015 0.000 0.840 123 E CB 0.058 29.745 29.700 -0.022 0.000 0.772 123 E HN 0.401 nan 8.360 nan 0.000 0.491 124 D N -0.003 120.386 120.400 -0.017 0.000 2.423 124 D HA 0.212 4.848 4.640 -0.005 0.000 0.255 124 D C -0.030 176.266 176.300 -0.006 0.000 1.174 124 D CA -0.266 53.723 54.000 -0.019 0.000 1.008 124 D CB 0.860 41.645 40.800 -0.025 0.000 1.101 124 D HN -0.113 nan 8.370 nan 0.000 0.516 125 R N 0.440 120.939 120.500 -0.002 0.000 2.561 125 R HA 0.505 4.842 4.340 -0.005 0.000 0.297 125 R C -1.126 175.189 176.300 0.026 0.000 0.969 125 R CA -0.596 55.511 56.100 0.012 0.000 0.879 125 R CB 0.925 31.230 30.300 0.010 0.000 1.178 125 R HN 0.358 nan 8.270 nan 0.000 0.445 126 I N 3.196 123.788 120.570 0.037 0.000 2.336 126 I HA 0.362 4.529 4.170 -0.005 0.000 0.292 126 I C -0.044 176.125 176.117 0.087 0.000 0.991 126 I CA -0.603 60.732 61.300 0.058 0.000 1.227 126 I CB 1.965 39.994 38.000 0.048 0.000 1.366 126 I HN 0.653 nan 8.210 nan 0.000 0.466 127 A N 5.943 128.842 122.820 0.131 0.000 2.273 127 A HA 0.818 5.135 4.320 -0.005 0.000 0.320 127 A C -0.208 177.589 177.584 0.355 0.000 1.358 127 A CA -0.393 51.782 52.037 0.229 0.000 0.910 127 A CB 0.411 19.521 19.000 0.183 0.000 1.159 127 A HN 0.762 nan 8.150 nan 0.000 0.526 128 A N 2.536 125.489 122.820 0.222 0.000 2.342 128 A HA 0.605 4.922 4.320 -0.005 0.000 0.323 128 A C -0.208 177.106 177.584 -0.449 0.000 1.125 128 A CA -0.602 51.455 52.037 0.033 0.000 0.785 128 A CB 0.608 19.615 19.000 0.011 0.000 1.221 128 A HN 0.782 nan 8.150 nan 0.000 0.463 129 D N 1.233 121.235 120.400 -0.664 0.000 2.488 129 D HA -0.018 4.619 4.640 -0.005 0.000 0.238 129 D C 1.134 177.208 176.300 -0.377 0.000 1.138 129 D CA 0.260 53.692 54.000 -0.947 0.000 0.873 129 D CB 0.597 41.233 40.800 -0.274 0.000 1.183 129 D HN 0.621 nan 8.370 nan 0.000 0.458 130 R N 2.733 123.025 120.500 -0.346 0.000 2.152 130 R HA -0.055 4.282 4.340 -0.005 0.000 0.232 130 R C 1.387 177.636 176.300 -0.086 0.000 1.117 130 R CA 0.869 56.879 56.100 -0.151 0.000 0.981 130 R CB 0.095 30.336 30.300 -0.099 0.000 0.870 130 R HN 0.525 nan 8.270 nan 0.000 0.451 131 L N 0.802 121.971 121.223 -0.090 0.000 2.728 131 L HA 0.182 4.519 4.340 -0.005 0.000 0.235 131 L C -0.006 176.971 176.870 0.178 0.000 1.197 131 L CA -0.449 54.342 54.840 -0.080 0.000 0.992 131 L CB 0.634 42.428 42.059 -0.441 0.000 1.263 131 L HN -0.022 nan 8.230 nan 0.000 0.484 132 S N -0.117 115.714 115.700 0.219 0.000 2.558 132 S HA 0.007 4.474 4.470 -0.005 0.000 0.288 132 S C 0.303 175.038 174.600 0.225 0.000 1.318 132 S CA -0.328 58.020 58.200 0.247 0.000 1.056 132 S CB 0.062 63.343 63.200 0.135 0.000 0.853 132 S HN 0.487 nan 8.310 nan 0.000 0.505 133 H N -0.079 119.023 119.070 0.053 0.000 2.597 133 H HA 0.549 5.102 4.556 -0.005 0.000 0.370 133 H C 1.329 176.628 175.328 -0.048 0.000 1.281 133 H CA -0.578 55.488 56.048 0.029 0.000 1.422 133 H CB 0.468 30.264 29.762 0.056 0.000 1.524 133 H HN 0.553 nan 8.280 nan 0.000 0.607 134 A N 1.310 124.098 122.820 -0.055 0.000 1.933 134 A HA -0.234 4.082 4.320 -0.005 0.000 0.218 134 A C 2.573 179.856 177.584 -0.502 0.000 1.175 134 A CA 1.768 53.735 52.037 -0.116 0.000 0.628 134 A CB -1.225 17.833 19.000 0.096 0.000 0.814 134 A HN 0.816 nan 8.150 nan 0.000 0.444 135 S N -0.736 114.289 115.700 -1.125 0.000 2.372 135 S HA -0.179 4.288 4.470 -0.005 0.000 0.227 135 S C 1.907 175.988 174.600 -0.865 0.000 1.044 135 S CA 1.767 58.899 58.200 -1.779 0.000 1.050 135 S CB -0.375 61.939 63.200 -1.477 0.000 0.901 135 S HN 0.526 nan 8.310 nan 0.000 0.447 136 L N 0.211 121.159 121.223 -0.458 0.000 2.071 136 L HA 0.123 4.460 4.340 -0.005 0.000 0.201 136 L C 2.514 179.309 176.870 -0.125 0.000 1.076 136 L CA 0.922 55.656 54.840 -0.178 0.000 0.755 136 L CB -0.419 41.649 42.059 0.015 0.000 0.915 136 L HN 0.362 nan 8.230 nan 0.000 0.445 137 L N -0.348 120.831 121.223 -0.073 0.000 2.042 137 L HA -0.247 4.090 4.340 -0.005 0.000 0.210 137 L C 2.694 179.545 176.870 -0.032 0.000 1.076 137 L CA 1.406 56.229 54.840 -0.030 0.000 0.749 137 L CB -0.426 41.634 42.059 0.001 0.000 0.893 137 L HN 0.366 nan 8.230 nan 0.000 0.432 138 E N -0.150 120.020 120.200 -0.050 0.000 2.077 138 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 138 E C 2.147 178.748 176.600 0.003 0.000 0.989 138 E CA 1.331 57.739 56.400 0.014 0.000 0.800 138 E CB -0.088 29.677 29.700 0.107 0.000 0.746 138 E HN 0.494 nan 8.360 nan 0.000 0.452 139 A N 1.225 124.011 122.820 -0.056 0.000 1.908 139 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 139 A C 2.375 179.942 177.584 -0.028 0.000 1.181 139 A CA 2.254 54.262 52.037 -0.048 0.000 0.627 139 A CB -0.526 18.409 19.000 -0.109 0.000 0.818 139 A HN 0.280 nan 8.150 nan 0.000 0.445 140 A N -0.494 122.309 122.820 -0.027 0.000 2.014 140 A HA 0.018 4.335 4.320 -0.005 0.000 0.218 140 A C 2.452 180.040 177.584 0.007 0.000 1.163 140 A CA 1.938 53.971 52.037 -0.007 0.000 0.652 140 A CB -0.747 18.252 19.000 -0.001 0.000 0.808 140 A HN 0.828 nan 8.150 nan 0.000 0.449 141 S N 0.091 115.797 115.700 0.010 0.000 2.355 141 S HA -0.041 4.426 4.470 -0.005 0.000 0.222 141 S C 1.499 176.114 174.600 0.025 0.000 1.031 141 S CA 1.200 59.412 58.200 0.020 0.000 0.993 141 S CB -0.525 62.690 63.200 0.026 0.000 0.859 141 S HN 0.424 nan 8.310 nan 0.000 0.453 142 L N 2.147 123.388 121.223 0.030 0.000 2.713 142 L HA 0.266 4.602 4.340 -0.005 0.000 0.245 142 L C 0.906 177.797 176.870 0.035 0.000 1.169 142 L CA -0.186 54.677 54.840 0.040 0.000 0.962 142 L CB -0.308 41.784 42.059 0.055 0.000 1.161 142 L HN 0.322 nan 8.230 nan 0.000 0.427 143 S N -0.114 115.601 115.700 0.024 0.000 2.593 143 S HA 0.458 4.925 4.470 -0.005 0.000 0.297 143 S C -1.592 173.020 174.600 0.021 0.000 1.112 143 S CA -1.332 56.880 58.200 0.021 0.000 1.043 143 S CB 1.436 64.643 63.200 0.011 0.000 1.054 143 S HN -0.041 nan 8.310 nan 0.000 0.516 144 P HA 0.100 nan 4.420 nan 0.000 0.240 144 P C 0.471 177.778 177.300 0.012 0.000 1.190 144 P CA 0.103 63.213 63.100 0.017 0.000 0.781 144 P CB -0.352 31.358 31.700 0.016 0.000 0.931 145 S N -0.348 115.359 115.700 0.011 0.000 2.587 145 S HA 0.020 4.487 4.470 -0.005 0.000 0.260 145 S C 0.370 174.977 174.600 0.012 0.000 1.353 145 S CA -0.612 57.594 58.200 0.009 0.000 0.995 145 S CB 0.243 63.448 63.200 0.009 0.000 0.912 145 S HN 0.142 nan 8.310 nan 0.000 0.568 146 Q N 0.348 120.155 119.800 0.011 0.000 2.293 146 Q HA 0.358 4.695 4.340 -0.005 0.000 0.263 146 Q C -1.165 174.848 176.000 0.021 0.000 1.002 146 Q CA -0.638 55.173 55.803 0.014 0.000 0.910 146 Q CB 0.537 29.281 28.738 0.010 0.000 1.185 146 Q HN 0.659 nan 8.270 nan 0.000 0.401 147 L N 5.234 126.471 121.223 0.023 0.000 2.272 147 L HA 0.498 4.835 4.340 -0.005 0.000 0.289 147 L C -1.334 175.558 176.870 0.036 0.000 1.032 147 L CA -0.089 54.770 54.840 0.031 0.000 0.810 147 L CB 1.106 43.181 42.059 0.026 0.000 1.205 147 L HN 0.545 nan 8.230 nan 0.000 0.422 148 R N 4.745 125.277 120.500 0.054 0.000 2.513 148 R HA 0.499 4.836 4.340 -0.005 0.000 0.301 148 R C -0.711 175.646 176.300 0.096 0.000 0.968 148 R CA -0.697 55.443 56.100 0.065 0.000 0.872 148 R CB 1.774 32.113 30.300 0.065 0.000 1.177 148 R HN 0.708 nan 8.270 nan 0.000 0.444 149 R N 2.025 122.569 120.500 0.073 0.000 2.500 149 R HA 0.450 4.787 4.340 -0.005 0.000 0.277 149 R C -0.150 176.235 176.300 0.140 0.000 1.026 149 R CA -0.374 55.751 56.100 0.042 0.000 1.058 149 R CB 0.697 30.990 30.300 -0.012 0.000 1.078 149 R HN 0.442 nan 8.270 nan 0.000 0.509 150 F N -0.486 119.512 119.950 0.079 0.000 2.538 150 F HA 0.740 5.264 4.527 -0.005 0.000 0.325 150 F C -0.022 175.843 175.800 0.108 0.000 1.066 150 F CA -1.827 56.241 58.000 0.114 0.000 0.946 150 F CB 0.848 39.910 39.000 0.102 0.000 1.199 150 F HN 0.542 nan 8.300 nan 0.000 0.473 151 A N 1.165 124.168 122.820 0.306 0.000 2.561 151 A HA 0.030 4.347 4.320 -0.005 0.000 0.234 151 A C -0.122 177.488 177.584 0.044 0.000 1.055 151 A CA -0.094 51.990 52.037 0.079 0.000 0.756 151 A CB -0.649 18.260 19.000 -0.152 0.000 0.986 151 A HN 0.968 nan 8.150 nan 0.000 0.505 152 H N 2.126 121.108 119.070 -0.147 0.000 3.216 152 H HA -0.021 4.532 4.556 -0.005 0.000 0.283 152 H C 0.790 176.050 175.328 -0.113 0.000 0.921 152 H CA 1.743 57.658 56.048 -0.222 0.000 1.419 152 H CB -0.297 29.294 29.762 -0.285 0.000 1.460 152 H HN 0.777 nan 8.280 nan 0.000 0.553 153 N N 2.289 120.768 118.700 -0.368 0.000 2.713 153 N HA -0.252 4.485 4.740 -0.005 0.000 0.251 153 N C -0.918 174.563 175.510 -0.047 0.000 1.117 153 N CA 1.394 54.309 53.050 -0.226 0.000 0.770 153 N CB -0.957 37.220 38.487 -0.518 0.000 1.137 153 N HN 0.724 nan 8.380 nan 0.000 0.566 154 D N 0.641 121.073 120.400 0.054 0.000 2.456 154 D HA 0.298 4.935 4.640 -0.005 0.000 0.219 154 D C 1.179 177.480 176.300 0.002 0.000 1.126 154 D CA -0.335 53.648 54.000 -0.029 0.000 0.890 154 D CB 0.621 41.287 40.800 -0.223 0.000 1.025 154 D HN -0.073 nan 8.370 nan 0.000 0.511 155 V N 3.260 123.145 119.914 -0.048 0.000 2.626 155 V HA -0.169 3.948 4.120 -0.005 0.000 0.252 155 V C 2.373 178.422 176.094 -0.074 0.000 1.067 155 V CA 1.536 63.774 62.300 -0.104 0.000 1.081 155 V CB -0.420 31.363 31.823 -0.067 0.000 0.686 155 V HN 0.541 nan 8.190 nan 0.000 0.468 156 T N -1.313 113.239 114.554 -0.004 0.000 2.708 156 T HA -0.187 4.160 4.350 -0.005 0.000 0.266 156 T C 1.774 176.525 174.700 0.086 0.000 1.037 156 T CA 1.575 63.701 62.100 0.043 0.000 1.146 156 T CB -0.338 68.581 68.868 0.084 0.000 0.865 156 T HN 0.602 nan 8.240 nan 0.000 0.435 157 H N 0.033 119.077 119.070 -0.043 0.000 2.353 157 H HA -0.051 4.502 4.556 -0.005 0.000 0.300 157 H C 2.359 177.631 175.328 -0.092 0.000 1.090 157 H CA 1.323 57.361 56.048 -0.017 0.000 1.327 157 H CB -0.146 29.663 29.762 0.078 0.000 1.383 157 H HN 0.140 nan 8.280 nan 0.000 0.508 158 L N 1.133 122.277 121.223 -0.133 0.000 2.017 158 L HA -0.105 4.232 4.340 -0.005 0.000 0.208 158 L C 2.595 179.284 176.870 -0.301 0.000 1.073 158 L CA 1.875 56.444 54.840 -0.452 0.000 0.745 158 L CB -0.839 40.649 42.059 -0.951 0.000 0.894 158 L HN 0.153 nan 8.230 nan 0.000 0.432 159 A N -0.374 122.307 122.820 -0.231 0.000 1.908 159 A HA -0.265 4.052 4.320 -0.005 0.000 0.218 159 A C 2.483 179.906 177.584 -0.268 0.000 1.181 159 A CA 2.006 53.891 52.037 -0.254 0.000 0.627 159 A CB -0.667 18.285 19.000 -0.080 0.000 0.818 159 A HN 0.533 nan 8.150 nan 0.000 0.445 160 R N -1.375 119.037 120.500 -0.146 0.000 2.080 160 R HA -0.155 4.182 4.340 -0.005 0.000 0.236 160 R C 2.075 178.296 176.300 -0.131 0.000 1.137 160 R CA 1.610 57.642 56.100 -0.114 0.000 0.943 160 R CB -0.572 29.667 30.300 -0.100 0.000 0.846 160 R HN 0.444 nan 8.270 nan 0.000 0.431 161 L N 0.813 121.961 121.223 -0.126 0.000 1.971 161 L HA -0.233 4.104 4.340 -0.005 0.000 0.215 161 L C 2.223 179.005 176.870 -0.147 0.000 1.072 161 L CA 1.761 56.542 54.840 -0.097 0.000 0.758 161 L CB -0.548 41.482 42.059 -0.049 0.000 0.889 161 L HN 0.225 nan 8.230 nan 0.000 0.433 162 L N -1.579 119.479 121.223 -0.276 0.000 2.201 162 L HA -0.140 4.197 4.340 -0.005 0.000 0.212 162 L C 2.443 179.139 176.870 -0.290 0.000 1.105 162 L CA 0.867 55.510 54.840 -0.328 0.000 0.775 162 L CB -0.732 41.010 42.059 -0.529 0.000 0.913 162 L HN 0.307 nan 8.230 nan 0.000 0.440 163 A N -0.912 121.718 122.820 -0.317 0.000 2.067 163 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 163 A C 1.533 179.122 177.584 0.007 0.000 1.156 163 A CA 0.377 52.401 52.037 -0.022 0.000 0.683 163 A CB -0.232 18.791 19.000 0.038 0.000 0.808 163 A HN 0.284 nan 8.150 nan 0.000 0.455 164 S N 1.048 116.727 115.700 -0.036 0.000 2.546 164 S HA 0.279 4.746 4.470 -0.005 0.000 0.290 164 S C -2.530 172.067 174.600 -0.005 0.000 1.290 164 S CA -1.168 57.021 58.200 -0.019 0.000 1.069 164 S CB 0.018 63.201 63.200 -0.028 0.000 0.846 164 S HN 0.190 nan 8.310 nan 0.000 0.495 165 P HA 0.073 nan 4.420 nan 0.000 0.262 165 P C -0.948 176.350 177.300 -0.003 0.000 1.182 165 P CA -0.057 63.044 63.100 0.002 0.000 0.761 165 P CB 0.204 31.903 31.700 -0.001 0.000 0.795 166 C N 6.634 125.932 119.300 -0.004 0.000 2.408 166 C HA 0.494 4.951 4.460 -0.005 0.000 0.321 166 C C -1.116 173.866 174.990 -0.014 0.000 1.245 166 C CA -1.787 57.225 59.018 -0.009 0.000 1.523 166 C CB 0.758 28.492 27.740 -0.011 0.000 2.178 166 C HN 0.587 nan 8.230 nan 0.000 0.488 167 P HA 0.196 nan 4.420 nan 0.000 0.233 167 P C 0.588 177.872 177.300 -0.026 0.000 1.167 167 P CA 0.859 63.948 63.100 -0.018 0.000 0.770 167 P CB 0.223 31.914 31.700 -0.015 0.000 0.837 168 G N -1.070 107.712 108.800 -0.031 0.000 3.259 168 G HA2 0.396 4.353 3.960 -0.005 0.000 0.178 168 G HA3 0.396 4.353 3.960 -0.005 0.000 0.178 168 G C -0.960 173.905 174.900 -0.059 0.000 1.129 168 G CA -0.283 44.789 45.100 -0.046 0.000 0.816 168 G HN -0.122 nan 8.290 nan 0.000 0.634 169 Q N 0.109 119.861 119.800 -0.080 0.000 2.204 169 Q HA 0.484 4.820 4.340 -0.005 0.000 0.254 169 Q C -0.732 175.229 176.000 -0.065 0.000 0.981 169 Q CA -0.300 55.441 55.803 -0.104 0.000 0.897 169 Q CB 1.680 30.306 28.738 -0.187 0.000 1.273 169 Q HN 0.536 nan 8.270 nan 0.000 0.464 170 Q N 0.744 120.512 119.800 -0.053 0.000 2.337 170 Q HA 0.582 4.919 4.340 -0.005 0.000 0.266 170 Q C -0.929 175.087 176.000 0.027 0.000 1.023 170 Q CA -0.695 55.104 55.803 -0.006 0.000 0.829 170 Q CB 2.211 30.952 28.738 0.005 0.000 1.306 170 Q HN 0.384 nan 8.270 nan 0.000 0.449 171 M N 2.478 122.110 119.600 0.054 0.000 2.167 171 M HA 0.320 4.797 4.480 -0.005 0.000 0.333 171 M C -1.579 174.784 176.300 0.106 0.000 1.030 171 M CA -0.607 54.753 55.300 0.101 0.000 0.963 171 M CB 1.541 34.197 32.600 0.094 0.000 1.589 171 M HN 0.361 nan 8.290 nan 0.000 0.431 172 V N 6.086 126.074 119.914 0.123 0.000 2.498 172 V HA 0.593 4.710 4.120 -0.005 0.000 0.279 172 V C -0.467 175.716 176.094 0.149 0.000 1.048 172 V CA -0.575 61.811 62.300 0.144 0.000 0.967 172 V CB 1.073 32.961 31.823 0.109 0.000 0.988 172 V HN 0.737 nan 8.190 nan 0.000 0.473 173 V N 2.166 122.189 119.914 0.182 0.000 2.604 173 V HA 0.972 5.089 4.120 -0.005 0.000 0.305 173 V C -0.506 175.679 176.094 0.151 0.000 1.043 173 V CA -0.083 62.289 62.300 0.121 0.000 0.888 173 V CB 1.789 33.652 31.823 0.067 0.000 0.995 173 V HN 0.878 nan 8.190 nan 0.000 0.429 174 T N 2.465 117.074 114.554 0.092 0.000 2.739 174 T HA 0.485 4.832 4.350 -0.005 0.000 0.303 174 T C -1.210 173.418 174.700 -0.119 0.000 1.389 174 T CA -0.469 61.680 62.100 0.081 0.000 1.001 174 T CB 2.198 71.208 68.868 0.237 0.000 1.436 174 T HN 0.962 nan 8.240 nan 0.000 0.500 175 E N -0.150 119.796 120.200 -0.424 0.000 2.222 175 E HA 0.509 4.855 4.350 -0.005 0.000 0.272 175 E C 0.944 177.248 176.600 -0.492 0.000 0.982 175 E CA -0.554 55.476 56.400 -0.617 0.000 0.842 175 E CB 1.325 30.413 29.700 -1.019 0.000 1.144 175 E HN 0.738 nan 8.360 nan 0.000 0.397 176 G N 0.972 109.598 108.800 -0.290 0.000 2.396 176 G HA2 -0.049 3.908 3.960 -0.005 0.000 0.214 176 G HA3 -0.049 3.908 3.960 -0.005 0.000 0.214 176 G C 0.284 175.112 174.900 -0.121 0.000 1.166 176 G CA 0.325 45.341 45.100 -0.140 0.000 0.793 176 G HN 0.286 nan 8.290 nan 0.000 0.533 177 V N 0.976 120.807 119.914 -0.138 0.000 2.487 177 V HA 0.457 4.574 4.120 -0.005 0.000 0.298 177 V C -1.025 174.994 176.094 -0.126 0.000 1.028 177 V CA -1.083 61.190 62.300 -0.045 0.000 0.860 177 V CB 1.590 33.433 31.823 0.033 0.000 0.991 177 V HN 0.152 nan 8.190 nan 0.000 0.427 178 F N 2.542 122.506 119.950 0.024 0.000 2.456 178 F HA 0.159 4.683 4.527 -0.005 0.000 0.358 178 F C 1.897 177.650 175.800 -0.079 0.000 1.095 178 F CA 0.422 58.423 58.000 0.001 0.000 1.216 178 F CB 1.422 40.449 39.000 0.045 0.000 1.125 178 F HN 0.577 nan 8.300 nan 0.000 0.549 179 S N 2.324 118.055 115.700 0.051 0.000 2.400 179 S HA -0.254 4.213 4.470 -0.005 0.000 0.232 179 S C 1.907 176.478 174.600 -0.048 0.000 1.025 179 S CA 1.025 59.154 58.200 -0.117 0.000 0.993 179 S CB -0.230 63.139 63.200 0.281 0.000 0.808 179 S HN 0.685 nan 8.310 nan 0.000 0.478 180 M N 2.234 121.875 119.600 0.068 0.000 2.334 180 M HA -0.069 4.408 4.480 -0.005 0.000 0.265 180 M C 0.994 177.295 176.300 0.000 0.000 1.085 180 M CA 1.805 57.121 55.300 0.028 0.000 1.093 180 M CB -0.778 31.817 32.600 -0.009 0.000 1.237 180 M HN 0.022 nan 8.290 nan 0.000 0.457 181 D N -0.853 119.551 120.400 0.006 0.000 2.349 181 D HA 0.276 4.913 4.640 -0.005 0.000 0.215 181 D C 1.015 177.331 176.300 0.027 0.000 1.016 181 D CA 1.049 55.053 54.000 0.006 0.000 0.870 181 D CB -0.037 40.756 40.800 -0.011 0.000 0.917 181 D HN 0.726 nan 8.370 nan 0.000 0.524 182 G N 1.441 110.259 108.800 0.031 0.000 2.155 182 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.257 182 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.257 182 G C -0.109 174.833 174.900 0.070 0.000 0.983 182 G CA 0.493 45.596 45.100 0.006 0.000 0.676 182 G HN 0.456 nan 8.290 nan 0.000 0.528 183 D N 0.299 120.789 120.400 0.149 0.000 2.312 183 D HA 0.575 5.212 4.640 -0.005 0.000 0.248 183 D C 0.333 176.794 176.300 0.269 0.000 1.086 183 D CA -0.193 53.911 54.000 0.173 0.000 0.948 183 D CB 1.125 42.023 40.800 0.163 0.000 1.162 183 D HN 0.087 nan 8.370 nan 0.000 0.446 184 S N -0.446 115.367 115.700 0.188 0.000 2.586 184 S HA 0.588 5.055 4.470 -0.005 0.000 0.274 184 S C 0.085 174.819 174.600 0.222 0.000 1.281 184 S CA -0.838 57.469 58.200 0.178 0.000 1.035 184 S CB 1.280 64.538 63.200 0.096 0.000 0.962 184 S HN 0.727 nan 8.310 nan 0.000 0.512 185 A N 3.321 126.285 122.820 0.241 0.000 2.340 185 A HA 0.561 4.878 4.320 -0.005 0.000 0.268 185 A C -2.331 175.317 177.584 0.106 0.000 1.100 185 A CA -1.730 50.446 52.037 0.232 0.000 0.803 185 A CB -0.131 19.040 19.000 0.285 0.000 1.043 185 A HN 0.570 nan 8.150 nan 0.000 0.488 186 P HA 0.171 nan 4.420 nan 0.000 0.238 186 P C 0.608 177.930 177.300 0.037 0.000 1.794 186 P CA -0.065 63.057 63.100 0.036 0.000 1.088 186 P CB 0.145 31.852 31.700 0.012 0.000 1.923 187 L N 1.738 122.984 121.223 0.039 0.000 2.046 187 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 187 L C 2.573 179.451 176.870 0.013 0.000 1.077 187 L CA 1.904 56.763 54.840 0.033 0.000 0.747 187 L CB -1.031 41.045 42.059 0.027 0.000 0.896 187 L HN 0.188 nan 8.230 nan 0.000 0.432 188 A N -0.173 122.648 122.820 0.002 0.000 1.877 188 A HA -0.223 4.094 4.320 -0.005 0.000 0.216 188 A C 2.201 179.780 177.584 -0.008 0.000 1.186 188 A CA 1.659 53.689 52.037 -0.011 0.000 0.620 188 A CB -0.464 18.524 19.000 -0.019 0.000 0.822 188 A HN 0.428 nan 8.150 nan 0.000 0.443 189 E N -0.458 119.739 120.200 -0.006 0.000 2.051 189 E HA -0.180 4.167 4.350 -0.005 0.000 0.192 189 E C 1.957 178.549 176.600 -0.013 0.000 0.991 189 E CA 1.332 57.726 56.400 -0.010 0.000 0.799 189 E CB -0.304 29.389 29.700 -0.012 0.000 0.748 189 E HN 0.708 nan 8.360 nan 0.000 0.449 190 I N 0.979 121.544 120.570 -0.010 0.000 2.179 190 I HA -0.327 3.840 4.170 -0.005 0.000 0.242 190 I C 2.821 178.935 176.117 -0.005 0.000 1.088 190 I CA 1.342 62.630 61.300 -0.020 0.000 1.357 190 I CB -0.244 37.764 38.000 0.013 0.000 1.051 190 I HN 0.124 nan 8.210 nan 0.000 0.409 191 Q N 0.769 120.574 119.800 0.007 0.000 2.181 191 Q HA -0.297 4.040 4.340 -0.005 0.000 0.205 191 Q C 2.201 178.209 176.000 0.014 0.000 0.980 191 Q CA 1.793 57.602 55.803 0.011 0.000 0.862 191 Q CB -0.130 28.607 28.738 -0.001 0.000 0.905 191 Q HN 0.503 nan 8.270 nan 0.000 0.429 192 Q N -0.386 119.417 119.800 0.005 0.000 2.049 192 Q HA -0.124 4.213 4.340 -0.005 0.000 0.198 192 Q C 2.093 178.110 176.000 0.028 0.000 0.971 192 Q CA 1.923 57.731 55.803 0.009 0.000 0.833 192 Q CB 0.078 28.815 28.738 -0.001 0.000 0.896 192 Q HN 0.515 nan 8.270 nan 0.000 0.434 193 V N -1.494 118.437 119.914 0.029 0.000 2.667 193 V HA -0.132 3.985 4.120 -0.005 0.000 0.252 193 V C 2.307 178.480 176.094 0.133 0.000 1.065 193 V CA 1.904 64.254 62.300 0.084 0.000 1.083 193 V CB -1.469 30.372 31.823 0.030 0.000 0.692 193 V HN 0.486 nan 8.190 nan 0.000 0.468 194 T N -1.399 113.195 114.554 0.066 0.000 2.904 194 T HA -0.213 4.134 4.350 -0.005 0.000 0.267 194 T C 1.979 176.751 174.700 0.120 0.000 1.059 194 T CA 1.804 63.959 62.100 0.091 0.000 1.137 194 T CB -0.398 68.514 68.868 0.073 0.000 0.879 194 T HN 0.570 nan 8.240 nan 0.000 0.467 195 Q N 0.471 120.325 119.800 0.090 0.000 2.084 195 Q HA -0.159 4.178 4.340 -0.005 0.000 0.202 195 Q C 2.475 178.502 176.000 0.045 0.000 0.978 195 Q CA 1.839 57.689 55.803 0.078 0.000 0.844 195 Q CB -0.240 28.526 28.738 0.047 0.000 0.898 195 Q HN 0.770 nan 8.270 nan 0.000 0.426 196 Q N -0.344 119.470 119.800 0.024 0.000 2.297 196 Q HA -0.200 4.137 4.340 -0.005 0.000 0.208 196 Q C 0.243 176.106 176.000 -0.229 0.000 0.981 196 Q CA 1.368 57.120 55.803 -0.085 0.000 0.876 196 Q CB 0.138 28.830 28.738 -0.078 0.000 0.921 196 Q HN 0.512 nan 8.270 nan 0.000 0.446 197 H N -0.198 118.870 119.070 -0.003 0.000 2.581 197 H HA 0.261 4.814 4.556 -0.005 0.000 0.275 197 H C -0.600 174.722 175.328 -0.008 0.000 1.126 197 H CA -0.072 55.970 56.048 -0.010 0.000 1.097 197 H CB 0.672 30.423 29.762 -0.018 0.000 1.626 197 H HN 0.264 nan 8.280 nan 0.000 0.565 198 N N 0.257 119.000 118.700 0.071 0.000 2.747 198 N HA -0.128 4.609 4.740 -0.005 0.000 0.249 198 N C 0.465 176.000 175.510 0.041 0.000 1.107 198 N CA 1.000 54.075 53.050 0.041 0.000 0.707 198 N CB -1.141 37.342 38.487 -0.008 0.000 1.054 198 N HN 0.568 nan 8.380 nan 0.000 0.555 199 G N -1.525 107.338 108.800 0.106 0.000 2.522 199 G HA2 0.510 4.467 3.960 -0.005 0.000 0.304 199 G HA3 0.510 4.467 3.960 -0.005 0.000 0.304 199 G C -0.605 174.479 174.900 0.307 0.000 1.210 199 G CA -0.372 44.798 45.100 0.117 0.000 0.960 199 G HN 0.150 nan 8.290 nan 0.000 0.497 200 W N -0.931 120.374 121.300 0.007 0.000 2.639 200 W HA 0.636 5.293 4.660 -0.006 0.000 0.347 200 W C -0.694 175.834 176.519 0.016 0.000 1.067 200 W CA -1.054 56.296 57.345 0.007 0.000 1.218 200 W CB 1.842 31.299 29.460 -0.004 0.000 1.393 200 W HN 0.327 nan 8.180 nan 0.000 0.557 201 L N 4.297 125.613 121.223 0.155 0.000 2.341 201 L HA 0.626 4.963 4.340 -0.005 0.000 0.278 201 L C -0.812 176.089 176.870 0.052 0.000 1.005 201 L CA -0.807 54.087 54.840 0.090 0.000 0.818 201 L CB 1.381 43.473 42.059 0.054 0.000 1.259 201 L HN 0.403 nan 8.230 nan 0.000 0.418 202 M N 5.901 125.535 119.600 0.058 0.000 2.134 202 M HA 0.611 5.087 4.480 -0.005 0.000 0.310 202 M C -1.872 174.431 176.300 0.006 0.000 0.966 202 M CA -0.551 54.761 55.300 0.020 0.000 0.922 202 M CB 1.428 34.043 32.600 0.025 0.000 1.537 202 M HN 0.426 nan 8.290 nan 0.000 0.424 203 V N 4.083 123.983 119.914 -0.022 0.000 2.459 203 V HA 0.367 4.484 4.120 -0.005 0.000 0.295 203 V C -0.550 175.495 176.094 -0.082 0.000 1.029 203 V CA -0.684 61.591 62.300 -0.042 0.000 0.874 203 V CB 1.783 33.590 31.823 -0.027 0.000 0.985 203 V HN 0.763 nan 8.190 nan 0.000 0.438 204 D N 3.247 123.580 120.400 -0.112 0.000 2.317 204 D HA 0.186 4.822 4.640 -0.005 0.000 0.234 204 D C -0.463 175.740 176.300 -0.161 0.000 1.112 204 D CA -0.141 53.780 54.000 -0.131 0.000 0.840 204 D CB 1.739 42.478 40.800 -0.102 0.000 1.078 204 D HN 0.591 nan 8.370 nan 0.000 0.486 205 D N 2.684 123.012 120.400 -0.121 0.000 2.755 205 D HA 0.287 4.924 4.640 -0.005 0.000 0.257 205 D C 1.371 177.636 176.300 -0.058 0.000 1.291 205 D CA -0.227 53.724 54.000 -0.082 0.000 0.836 205 D CB 0.284 41.067 40.800 -0.028 0.000 1.059 205 D HN 0.411 nan 8.370 nan 0.000 0.486 206 A N 0.004 122.743 122.820 -0.136 0.000 1.927 206 A HA -0.230 4.087 4.320 -0.005 0.000 0.220 206 A C 1.680 179.201 177.584 -0.106 0.000 1.185 206 A CA 1.406 53.339 52.037 -0.172 0.000 0.639 206 A CB -0.479 18.352 19.000 -0.280 0.000 0.820 206 A HN 0.460 nan 8.150 nan 0.000 0.451 207 H N -1.909 117.212 119.070 0.087 0.000 2.575 207 H HA 0.160 4.713 4.556 -0.005 0.000 0.267 207 H C 2.061 177.467 175.328 0.129 0.000 0.966 207 H CA 0.811 56.974 56.048 0.191 0.000 1.165 207 H CB 0.127 29.943 29.762 0.090 0.000 1.433 207 H HN 0.535 nan 8.280 nan 0.000 0.544 208 G N -0.063 108.845 108.800 0.180 0.000 2.784 208 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.208 208 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.208 208 G C 0.805 175.826 174.900 0.202 0.000 1.120 208 G CA 0.035 45.222 45.100 0.145 0.000 0.774 208 G HN 0.191 nan 8.290 nan 0.000 0.528 209 T N 0.213 114.918 114.554 0.251 0.000 2.916 209 T HA 0.407 4.754 4.350 -0.005 0.000 0.303 209 T C 1.634 176.644 174.700 0.516 0.000 1.025 209 T CA 1.393 63.725 62.100 0.387 0.000 1.142 209 T CB 0.365 69.488 68.868 0.426 0.000 0.947 209 T HN 1.112 nan 8.240 nan 0.000 0.544 210 G N 2.993 112.109 108.800 0.526 0.000 2.267 210 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.257 210 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.257 210 G C 0.864 175.876 174.900 0.187 0.000 0.998 210 G CA 0.602 45.871 45.100 0.282 0.000 0.620 210 G HN 0.813 nan 8.290 nan 0.000 0.529 211 V N 1.361 121.398 119.914 0.206 0.000 3.263 211 V HA 0.416 4.533 4.120 -0.005 0.000 0.248 211 V C 1.254 177.414 176.094 0.109 0.000 1.145 211 V CA 1.457 63.847 62.300 0.151 0.000 1.107 211 V CB -0.043 31.876 31.823 0.160 0.000 0.797 211 V HN 0.766 nan 8.190 nan 0.000 0.467 212 I N -2.189 118.450 120.570 0.114 0.000 2.934 212 I HA 0.917 5.084 4.170 -0.005 0.000 0.306 212 I C 0.119 176.300 176.117 0.107 0.000 1.110 212 I CA -0.543 60.814 61.300 0.096 0.000 1.019 212 I CB 1.858 39.906 38.000 0.080 0.000 1.227 212 I HN 0.276 nan 8.210 nan 0.000 0.434 213 G N 2.603 111.471 108.800 0.112 0.000 2.781 213 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.683 213 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.683 213 G C -0.532 174.430 174.900 0.103 0.000 1.390 213 G CA -0.137 45.050 45.100 0.147 0.000 0.850 213 G HN 1.209 nan 8.290 nan 0.000 0.557 214 E N 0.679 120.955 120.200 0.128 0.000 2.558 214 E HA 0.172 4.519 4.350 -0.005 0.000 0.255 214 E C 1.031 177.598 176.600 -0.055 0.000 0.968 214 E CA 0.939 57.373 56.400 0.056 0.000 0.939 214 E CB -0.067 29.724 29.700 0.151 0.000 0.921 214 E HN 0.638 nan 8.360 nan 0.000 0.477 215 Q N 2.165 121.986 119.800 0.034 0.000 2.468 215 Q HA -0.286 4.051 4.340 -0.005 0.000 0.256 215 Q C 0.708 176.854 176.000 0.244 0.000 0.984 215 Q CA 0.542 56.412 55.803 0.111 0.000 1.110 215 Q CB -1.842 26.979 28.738 0.140 0.000 1.527 215 Q HN 1.100 nan 8.270 nan 0.000 0.535 216 G N 0.081 108.974 108.800 0.154 0.000 2.168 216 G HA2 -0.373 3.583 3.960 -0.005 0.000 0.257 216 G HA3 -0.373 3.583 3.960 -0.005 0.000 0.257 216 G C 0.233 175.282 174.900 0.248 0.000 0.997 216 G CA 0.684 45.916 45.100 0.220 0.000 0.708 216 G HN 0.375 nan 8.290 nan 0.000 0.520 217 R N -0.001 120.451 120.500 -0.080 0.000 2.893 217 R HA 0.428 4.765 4.340 -0.005 0.000 0.279 217 R C 1.710 177.901 176.300 -0.181 0.000 1.076 217 R CA 0.191 55.967 56.100 -0.540 0.000 1.203 217 R CB 0.023 29.707 30.300 -1.027 0.000 1.137 217 R HN 0.327 nan 8.270 nan 0.000 0.541 218 G N -0.363 108.346 108.800 -0.151 0.000 2.529 218 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.277 218 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.277 218 G C 0.687 175.647 174.900 0.099 0.000 1.383 218 G CA -0.372 44.745 45.100 0.028 0.000 1.050 218 G HN 0.501 nan 8.290 nan 0.000 0.526 219 S N -1.388 114.359 115.700 0.079 0.000 2.400 219 S HA -0.188 4.279 4.470 -0.005 0.000 0.232 219 S C 2.385 177.030 174.600 0.076 0.000 1.025 219 S CA 1.444 59.685 58.200 0.069 0.000 0.993 219 S CB -0.398 62.824 63.200 0.035 0.000 0.808 219 S HN 0.545 nan 8.310 nan 0.000 0.478 220 C N 0.167 119.519 119.300 0.085 0.000 2.476 220 C HA -0.012 4.444 4.460 -0.005 0.000 0.278 220 C C 2.291 177.346 174.990 0.109 0.000 1.274 220 C CA -0.169 58.900 59.018 0.085 0.000 1.713 220 C CB -1.384 26.418 27.740 0.103 0.000 2.039 220 C HN 0.777 nan 8.230 nan 0.000 0.484 221 W N 1.254 122.526 121.300 -0.047 0.000 2.317 221 W HA -0.222 4.435 4.660 -0.005 0.000 0.318 221 W C 2.319 178.818 176.519 -0.033 0.000 1.227 221 W CA 1.634 58.945 57.345 -0.056 0.000 1.269 221 W CB -0.903 28.502 29.460 -0.091 0.000 1.155 221 W HN 0.267 nan 8.180 nan 0.000 0.484 222 L N 1.477 122.835 121.223 0.226 0.000 2.051 222 L HA -0.273 4.064 4.340 -0.005 0.000 0.214 222 L C 2.159 179.040 176.870 0.017 0.000 1.076 222 L CA 2.240 57.156 54.840 0.126 0.000 0.758 222 L CB -0.913 41.218 42.059 0.120 0.000 0.890 222 L HN 0.129 nan 8.230 nan 0.000 0.433 223 Q N -0.616 119.184 119.800 0.001 0.000 2.222 223 Q HA 0.069 4.406 4.340 -0.005 0.000 0.206 223 Q C -0.305 175.643 176.000 -0.086 0.000 0.877 223 Q CA -0.038 55.747 55.803 -0.031 0.000 0.958 223 Q CB 0.293 29.028 28.738 -0.005 0.000 1.075 223 Q HN 0.356 nan 8.270 nan 0.000 0.483 224 K N -0.728 119.572 120.400 -0.168 0.000 3.148 224 K HA -0.164 4.152 4.320 -0.005 0.000 0.267 224 K C -0.932 175.567 176.600 -0.169 0.000 0.996 224 K CA 0.364 56.504 56.287 -0.245 0.000 0.737 224 K CB -2.121 30.250 32.500 -0.214 0.000 1.308 224 K HN 0.023 nan 8.250 nan 0.000 0.470 225 V N 0.246 120.089 119.914 -0.119 0.000 2.789 225 V HA 0.405 4.522 4.120 -0.005 0.000 0.311 225 V C -0.220 175.840 176.094 -0.057 0.000 1.073 225 V CA -0.790 61.464 62.300 -0.076 0.000 0.921 225 V CB 2.187 33.989 31.823 -0.034 0.000 1.009 225 V HN 0.281 nan 8.190 nan 0.000 0.426 226 K N 5.842 126.199 120.400 -0.072 0.000 2.530 226 K HA 0.456 4.773 4.320 -0.005 0.000 0.230 226 K C -2.614 173.975 176.600 -0.019 0.000 1.002 226 K CA -1.617 54.632 56.287 -0.064 0.000 1.014 226 K CB 1.684 34.039 32.500 -0.241 0.000 1.286 226 K HN 0.449 nan 8.250 nan 0.000 0.480 227 P HA 0.052 nan 4.420 nan 0.000 0.270 227 P C 0.003 177.317 177.300 0.023 0.000 1.223 227 P CA 0.022 63.138 63.100 0.027 0.000 0.785 227 P CB 1.009 32.734 31.700 0.041 0.000 0.923 228 E N 0.373 120.480 120.200 -0.154 0.000 2.097 228 E HA -0.107 4.239 4.350 -0.005 0.000 0.196 228 E C 0.265 176.775 176.600 -0.150 0.000 1.000 228 E CA 1.393 57.585 56.400 -0.346 0.000 0.804 228 E CB -0.322 28.870 29.700 -0.846 0.000 0.740 228 E HN 0.403 nan 8.360 nan 0.000 0.454 229 L N 0.444 121.614 121.223 -0.088 0.000 2.362 229 L HA 0.430 4.767 4.340 -0.005 0.000 0.275 229 L C -1.177 175.621 176.870 -0.119 0.000 0.998 229 L CA -0.951 53.834 54.840 -0.090 0.000 0.820 229 L CB 1.761 43.787 42.059 -0.055 0.000 1.270 229 L HN -0.005 nan 8.230 nan 0.000 0.415 230 L N 4.324 125.389 121.223 -0.264 0.000 2.362 230 L HA 0.704 5.041 4.340 -0.005 0.000 0.275 230 L C -1.030 175.708 176.870 -0.219 0.000 0.998 230 L CA -0.392 54.302 54.840 -0.243 0.000 0.820 230 L CB 2.053 43.905 42.059 -0.344 0.000 1.270 230 L HN 0.271 nan 8.230 nan 0.000 0.415 231 V N 5.697 125.512 119.914 -0.164 0.000 2.370 231 V HA 0.620 4.737 4.120 -0.005 0.000 0.283 231 V C -0.223 175.766 176.094 -0.174 0.000 1.023 231 V CA -0.546 61.652 62.300 -0.170 0.000 0.857 231 V CB 1.585 33.303 31.823 -0.174 0.000 0.985 231 V HN 0.661 nan 8.190 nan 0.000 0.443 232 V N 2.068 121.852 119.914 -0.216 0.000 2.628 232 V HA 0.979 5.096 4.120 -0.005 0.000 0.306 232 V C -0.028 175.726 176.094 -0.567 0.000 1.045 232 V CA -0.348 61.795 62.300 -0.263 0.000 0.905 232 V CB 1.746 33.507 31.823 -0.103 0.000 0.997 232 V HN 0.921 nan 8.190 nan 0.000 0.436 233 T N 0.100 114.335 114.554 -0.532 0.000 2.916 233 T HA 0.748 5.095 4.350 -0.005 0.000 0.292 233 T C -0.482 173.902 174.700 -0.527 0.000 1.055 233 T CA -0.426 61.278 62.100 -0.660 0.000 1.009 233 T CB 1.867 70.552 68.868 -0.306 0.000 1.118 233 T HN 0.474 nan 8.240 nan 0.000 0.497 234 F N 0.101 119.956 119.950 -0.158 0.000 2.729 234 F HA 0.455 4.978 4.527 -0.006 0.000 0.315 234 F C 2.008 177.815 175.800 0.011 0.000 1.102 234 F CA -0.971 56.919 58.000 -0.184 0.000 1.204 234 F CB 0.096 38.928 39.000 -0.281 0.000 1.052 234 F HN 0.820 nan 8.300 nan 0.000 0.551 235 G N -0.169 108.700 108.800 0.116 0.000 2.985 235 G HA2 0.046 4.003 3.960 -0.005 0.000 0.209 235 G HA3 0.046 4.003 3.960 -0.005 0.000 0.209 235 G C 1.211 176.126 174.900 0.025 0.000 1.165 235 G CA 0.317 45.459 45.100 0.070 0.000 0.776 235 G HN 0.235 nan 8.290 nan 0.000 0.541 236 K N -0.918 119.508 120.400 0.044 0.000 4.399 236 K HA 0.310 4.627 4.320 -0.005 0.000 0.226 236 K C 2.426 179.014 176.600 -0.021 0.000 1.205 236 K CA 0.138 56.364 56.287 -0.101 0.000 1.822 236 K CB -0.465 31.983 32.500 -0.086 0.000 2.605 236 K HN -0.053 nan 8.250 nan 0.000 0.531 237 G N 0.843 109.748 108.800 0.174 0.000 2.450 237 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.220 237 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.220 237 G C 1.101 176.128 174.900 0.211 0.000 1.130 237 G CA 0.923 46.177 45.100 0.256 0.000 0.760 237 G HN 0.125 nan 8.290 nan 0.000 0.557 238 F N 0.934 120.948 119.950 0.107 0.000 2.502 238 F HA 0.236 4.760 4.527 -0.005 0.000 0.298 238 F C 2.238 178.037 175.800 -0.001 0.000 1.111 238 F CA 0.508 58.541 58.000 0.055 0.000 1.445 238 F CB -0.078 38.989 39.000 0.113 0.000 1.081 238 F HN 0.287 nan 8.300 nan 0.000 0.558 239 G N -0.057 108.838 108.800 0.159 0.000 2.160 239 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.251 239 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.251 239 G C 0.378 175.285 174.900 0.011 0.000 1.008 239 G CA 0.376 45.497 45.100 0.035 0.000 0.724 239 G HN 0.275 nan 8.290 nan 0.000 0.514 240 V N -1.394 118.579 119.914 0.097 0.000 5.945 240 V HA 0.923 5.040 4.120 -0.005 0.000 0.105 240 V C 0.772 176.933 176.094 0.113 0.000 1.019 240 V CA 0.617 62.963 62.300 0.077 0.000 1.291 240 V CB 1.228 33.130 31.823 0.133 0.000 2.431 240 V HN 1.005 nan 8.190 nan 0.000 0.328 241 S N -1.839 113.975 115.700 0.191 0.000 2.586 241 S HA 0.602 5.069 4.470 -0.005 0.000 0.277 241 S C -0.552 174.202 174.600 0.257 0.000 1.131 241 S CA 0.658 58.965 58.200 0.180 0.000 0.848 241 S CB 1.091 64.383 63.200 0.155 0.000 1.091 241 S HN 2.280 nan 8.310 nan 0.000 0.453 242 G N 1.154 110.066 108.800 0.187 0.000 2.483 242 G HA2 0.535 4.492 3.960 -0.005 0.000 0.521 242 G HA3 0.535 4.492 3.960 -0.005 0.000 0.521 242 G C -0.452 174.401 174.900 -0.079 0.000 1.278 242 G CA -0.096 45.121 45.100 0.195 0.000 0.965 242 G HN 2.000 nan 8.290 nan 0.000 0.504 243 A N -1.499 121.245 122.820 -0.127 0.000 2.586 243 A HA 1.202 5.519 4.320 -0.005 0.000 0.290 243 A C -0.244 177.247 177.584 -0.156 0.000 1.086 243 A CA 0.613 52.327 52.037 -0.539 0.000 0.665 243 A CB 0.850 19.702 19.000 -0.247 0.000 1.279 243 A HN 2.788 nan 8.150 nan 0.000 0.423 244 A N -0.451 122.248 122.820 -0.202 0.000 2.572 244 A HA 0.711 5.028 4.320 -0.005 0.000 0.295 244 A C -1.440 176.183 177.584 0.066 0.000 1.072 244 A CA -0.416 51.697 52.037 0.125 0.000 0.691 244 A CB 1.357 20.493 19.000 0.227 0.000 1.291 244 A HN 1.635 nan 8.150 nan 0.000 0.404 245 V N 2.949 122.971 119.914 0.180 0.000 2.398 245 V HA 0.393 4.510 4.120 -0.005 0.000 0.286 245 V C -0.485 175.601 176.094 -0.013 0.000 1.026 245 V CA -0.564 61.769 62.300 0.054 0.000 0.868 245 V CB 1.252 33.159 31.823 0.140 0.000 0.982 245 V HN 0.695 nan 8.190 nan 0.000 0.443 246 L N 5.354 126.458 121.223 -0.198 0.000 2.295 246 L HA 0.739 5.076 4.340 -0.005 0.000 0.285 246 L C 0.038 176.678 176.870 -0.384 0.000 1.035 246 L CA 0.094 54.711 54.840 -0.372 0.000 0.806 246 L CB 1.094 42.648 42.059 -0.842 0.000 1.214 246 L HN 1.054 nan 8.230 nan 0.000 0.426 247 C N 0.441 119.710 119.300 -0.051 0.000 3.272 247 C HA 0.672 5.129 4.460 -0.005 0.000 0.363 247 C C 0.439 175.544 174.990 0.191 0.000 1.514 247 C CA -0.756 58.323 59.018 0.103 0.000 1.185 247 C CB 1.347 29.111 27.740 0.041 0.000 1.716 247 C HN 0.835 nan 8.230 nan 0.000 0.440 248 S N 0.853 116.616 115.700 0.106 0.000 2.655 248 S HA 0.449 4.916 4.470 -0.005 0.000 0.265 248 S C 0.868 175.520 174.600 0.085 0.000 1.240 248 S CA 0.542 58.788 58.200 0.077 0.000 0.986 248 S CB 0.966 64.175 63.200 0.015 0.000 0.985 248 S HN 0.997 nan 8.310 nan 0.000 0.562 249 S N 0.841 116.586 115.700 0.075 0.000 2.356 249 S HA -0.108 4.358 4.470 -0.005 0.000 0.223 249 S C 2.210 176.865 174.600 0.093 0.000 1.032 249 S CA 1.848 60.094 58.200 0.076 0.000 1.005 249 S CB -1.059 62.179 63.200 0.062 0.000 0.867 249 S HN 0.974 nan 8.310 nan 0.000 0.449 250 T N -0.096 114.521 114.554 0.105 0.000 2.857 250 T HA 0.049 4.396 4.350 -0.005 0.000 0.266 250 T C 1.787 176.599 174.700 0.187 0.000 1.048 250 T CA 0.986 63.171 62.100 0.142 0.000 1.139 250 T CB -0.687 68.271 68.868 0.151 0.000 0.874 250 T HN 0.167 nan 8.240 nan 0.000 0.455 251 V N 2.219 122.234 119.914 0.167 0.000 2.343 251 V HA -0.060 4.056 4.120 -0.005 0.000 0.247 251 V C 3.249 179.473 176.094 0.217 0.000 1.051 251 V CA 1.630 64.046 62.300 0.193 0.000 1.036 251 V CB -1.374 30.522 31.823 0.121 0.000 0.654 251 V HN 0.687 nan 8.190 nan 0.000 0.451 252 A N -0.446 122.467 122.820 0.155 0.000 1.933 252 A HA -0.244 4.073 4.320 -0.005 0.000 0.218 252 A C 2.037 179.696 177.584 0.126 0.000 1.175 252 A CA 1.922 54.039 52.037 0.134 0.000 0.628 252 A CB -0.575 18.482 19.000 0.093 0.000 0.814 252 A HN 0.514 nan 8.150 nan 0.000 0.444 253 D N -1.750 118.722 120.400 0.121 0.000 2.117 253 D HA -0.152 4.484 4.640 -0.005 0.000 0.197 253 D C 1.650 178.022 176.300 0.120 0.000 0.987 253 D CA 1.406 55.458 54.000 0.085 0.000 0.829 253 D CB -0.355 40.493 40.800 0.080 0.000 0.961 253 D HN 0.603 nan 8.370 nan 0.000 0.460 254 Y N 1.209 121.572 120.300 0.105 0.000 2.181 254 Y HA -0.150 4.397 4.550 -0.005 0.000 0.288 254 Y C 2.197 178.205 175.900 0.180 0.000 1.146 254 Y CA 1.352 59.573 58.100 0.201 0.000 1.164 254 Y CB -0.273 38.359 38.460 0.288 0.000 0.982 254 Y HN -0.082 nan 8.280 nan 0.000 0.515 255 L N -0.645 120.787 121.223 0.348 0.000 2.093 255 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 255 L C 2.301 179.223 176.870 0.088 0.000 1.085 255 L CA 1.010 56.001 54.840 0.252 0.000 0.755 255 L CB -0.576 41.645 42.059 0.271 0.000 0.904 255 L HN 0.250 nan 8.230 nan 0.000 0.435 256 L N -0.749 120.505 121.223 0.051 0.000 2.275 256 L HA -0.159 4.178 4.340 -0.005 0.000 0.215 256 L C 2.608 179.452 176.870 -0.044 0.000 1.119 256 L CA 0.707 55.569 54.840 0.037 0.000 0.790 256 L CB -0.311 41.750 42.059 0.003 0.000 0.919 256 L HN 0.335 nan 8.230 nan 0.000 0.443 257 Q N -1.430 118.219 119.800 -0.252 0.000 2.339 257 Q HA 0.057 4.393 4.340 -0.005 0.000 0.205 257 Q C 1.493 177.115 176.000 -0.631 0.000 0.925 257 Q CA 1.116 56.593 55.803 -0.544 0.000 0.898 257 Q CB 0.353 28.517 28.738 -0.955 0.000 1.013 257 Q HN 0.437 nan 8.270 nan 0.000 0.504 258 F N -0.660 119.175 119.950 -0.192 0.000 2.752 258 F HA 0.375 4.898 4.527 -0.006 0.000 0.310 258 F C 0.629 176.375 175.800 -0.089 0.000 1.097 258 F CA -0.645 57.228 58.000 -0.211 0.000 1.238 258 F CB 0.264 38.969 39.000 -0.492 0.000 1.061 258 F HN -0.251 nan 8.300 nan 0.000 0.591 259 A N 1.049 123.931 122.820 0.104 0.000 2.415 259 A HA 0.340 4.657 4.320 -0.005 0.000 0.309 259 A C 1.322 178.993 177.584 0.144 0.000 1.356 259 A CA -0.376 51.757 52.037 0.159 0.000 0.998 259 A CB 0.016 19.130 19.000 0.190 0.000 1.145 259 A HN 0.319 nan 8.150 nan 0.000 0.545 260 R N 0.867 121.514 120.500 0.245 0.000 2.120 260 R HA -0.126 4.211 4.340 -0.005 0.000 0.234 260 R C 1.067 177.516 176.300 0.247 0.000 1.123 260 R CA 1.672 57.935 56.100 0.271 0.000 0.975 260 R CB -0.190 30.283 30.300 0.289 0.000 0.866 260 R HN 0.891 nan 8.270 nan 0.000 0.446 261 H N -0.333 118.816 119.070 0.133 0.000 2.491 261 H HA -0.091 4.462 4.556 -0.004 0.000 0.290 261 H C 1.889 177.307 175.328 0.149 0.000 1.050 261 H CA 0.913 57.053 56.048 0.153 0.000 1.309 261 H CB 0.267 30.131 29.762 0.170 0.000 1.392 261 H HN 0.112 nan 8.280 nan 0.000 0.554 262 L N 0.453 121.805 121.223 0.214 0.000 2.357 262 L HA 0.102 4.439 4.340 -0.005 0.000 0.211 262 L C 1.907 178.647 176.870 -0.218 0.000 1.075 262 L CA 0.995 55.843 54.840 0.013 0.000 0.830 262 L CB -0.191 41.895 42.059 0.044 0.000 0.996 262 L HN 0.010 nan 8.230 nan 0.000 0.467 263 I N -1.239 119.094 120.570 -0.394 0.000 2.333 263 I HA -0.206 3.961 4.170 -0.005 0.000 0.246 263 I C 1.220 176.891 176.117 -0.743 0.000 1.106 263 I CA 1.327 62.040 61.300 -0.978 0.000 1.411 263 I CB -0.076 37.153 38.000 -1.285 0.000 1.082 263 I HN 0.185 nan 8.210 nan 0.000 0.420 264 Y N -0.062 120.147 120.300 -0.153 0.000 2.481 264 Y HA 0.233 4.780 4.550 -0.004 0.000 0.247 264 Y C 1.491 177.355 175.900 -0.060 0.000 1.151 264 Y CA -0.668 57.375 58.100 -0.094 0.000 1.238 264 Y CB -0.215 38.193 38.460 -0.086 0.000 1.179 264 Y HN -0.020 nan 8.280 nan 0.000 0.524 265 S N -0.375 115.360 115.700 0.058 0.000 2.603 265 S HA 0.231 4.697 4.470 -0.005 0.000 0.268 265 S C 0.325 174.934 174.600 0.016 0.000 1.317 265 S CA -0.705 57.522 58.200 0.044 0.000 1.012 265 S CB 1.022 64.258 63.200 0.061 0.000 0.926 265 S HN 0.125 nan 8.310 nan 0.000 0.539 266 T N 3.106 117.671 114.554 0.018 0.000 2.870 266 T HA 0.334 4.680 4.350 -0.005 0.000 0.300 266 T C 0.760 175.450 174.700 -0.017 0.000 0.989 266 T CA -0.293 61.811 62.100 0.007 0.000 1.139 266 T CB 0.276 69.152 68.868 0.015 0.000 0.920 266 T HN 0.885 nan 8.240 nan 0.000 0.537 267 S N 4.260 119.935 115.700 -0.043 0.000 2.593 267 S HA 0.378 4.845 4.470 -0.005 0.000 0.269 267 S C 0.523 175.096 174.600 -0.044 0.000 1.334 267 S CA -1.127 56.998 58.200 -0.125 0.000 1.015 267 S CB 0.114 63.174 63.200 -0.233 0.000 0.912 267 S HN 0.792 nan 8.310 nan 0.000 0.541 268 M N -0.333 119.239 119.600 -0.047 0.000 2.245 268 M HA 0.386 4.863 4.480 -0.005 0.000 0.330 268 M C -2.696 173.680 176.300 0.126 0.000 1.098 268 M CA -1.373 53.960 55.300 0.056 0.000 1.172 268 M CB -0.878 31.769 32.600 0.079 0.000 1.467 268 M HN 0.241 nan 8.290 nan 0.000 0.454 269 P HA 0.057 nan 4.420 nan 0.000 0.261 269 P C -2.178 175.073 177.300 -0.082 0.000 1.173 269 P CA -0.541 62.531 63.100 -0.047 0.000 0.760 269 P CB -0.036 31.573 31.700 -0.151 0.000 0.783 270 P HA -0.280 nan 4.420 nan 0.000 0.217 270 P C 1.223 178.356 177.300 -0.278 0.000 1.151 270 P CA 2.095 64.927 63.100 -0.447 0.000 0.849 270 P CB -0.209 31.069 31.700 -0.703 0.000 0.787 271 A N -0.500 122.210 122.820 -0.185 0.000 1.933 271 A HA -0.270 4.047 4.320 -0.005 0.000 0.218 271 A C 2.375 179.828 177.584 -0.218 0.000 1.175 271 A CA 1.751 53.676 52.037 -0.185 0.000 0.628 271 A CB -1.337 17.469 19.000 -0.324 0.000 0.814 271 A HN 0.224 nan 8.150 nan 0.000 0.444 272 Q N -0.403 119.248 119.800 -0.248 0.000 2.084 272 Q HA -0.121 4.216 4.340 -0.005 0.000 0.202 272 Q C 2.136 178.156 176.000 0.034 0.000 0.978 272 Q CA 1.672 57.449 55.803 -0.044 0.000 0.844 272 Q CB -0.368 28.378 28.738 0.014 0.000 0.898 272 Q HN 0.579 nan 8.270 nan 0.000 0.426 273 A N 0.496 123.301 122.820 -0.026 0.000 1.933 273 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 273 A C 2.041 179.587 177.584 -0.062 0.000 1.175 273 A CA 1.357 53.373 52.037 -0.036 0.000 0.628 273 A CB -0.458 18.507 19.000 -0.060 0.000 0.814 273 A HN 0.441 nan 8.150 nan 0.000 0.444 274 Q N -0.530 119.233 119.800 -0.061 0.000 2.079 274 Q HA -0.116 4.221 4.340 -0.005 0.000 0.200 274 Q C 2.473 178.485 176.000 0.021 0.000 0.974 274 Q CA 1.502 57.294 55.803 -0.018 0.000 0.840 274 Q CB -0.638 28.118 28.738 0.030 0.000 0.898 274 Q HN 0.661 nan 8.270 nan 0.000 0.430 275 A N 1.117 123.989 122.820 0.086 0.000 1.908 275 A HA -0.161 4.155 4.320 -0.005 0.000 0.218 275 A C 2.254 179.866 177.584 0.047 0.000 1.181 275 A CA 1.182 53.302 52.037 0.138 0.000 0.627 275 A CB -0.796 18.421 19.000 0.361 0.000 0.818 275 A HN 0.314 nan 8.150 nan 0.000 0.445 276 L N -1.168 120.058 121.223 0.006 0.000 2.083 276 L HA -0.215 4.122 4.340 -0.005 0.000 0.209 276 L C 2.870 179.665 176.870 -0.125 0.000 1.083 276 L CA 1.551 56.329 54.840 -0.103 0.000 0.752 276 L CB -0.484 41.415 42.059 -0.267 0.000 0.899 276 L HN 0.373 nan 8.230 nan 0.000 0.433 277 R N -0.171 120.264 120.500 -0.107 0.000 2.092 277 R HA -0.107 4.230 4.340 -0.005 0.000 0.231 277 R C 2.459 178.686 176.300 -0.121 0.000 1.119 277 R CA 1.247 57.279 56.100 -0.113 0.000 0.970 277 R CB -0.454 29.795 30.300 -0.085 0.000 0.864 277 R HN 0.349 nan 8.270 nan 0.000 0.440 278 A N 0.393 123.159 122.820 -0.090 0.000 1.898 278 A HA -0.176 4.141 4.320 -0.005 0.000 0.216 278 A C 2.195 179.668 177.584 -0.184 0.000 1.181 278 A CA 1.746 53.718 52.037 -0.107 0.000 0.620 278 A CB -0.679 18.291 19.000 -0.050 0.000 0.819 278 A HN 0.295 nan 8.150 nan 0.000 0.442 279 S N -0.574 115.023 115.700 -0.172 0.000 2.359 279 S HA -0.147 4.320 4.470 -0.005 0.000 0.224 279 S C 1.954 176.307 174.600 -0.412 0.000 1.035 279 S CA 1.491 59.535 58.200 -0.261 0.000 1.018 279 S CB -0.473 62.655 63.200 -0.121 0.000 0.876 279 S HN 0.498 nan 8.310 nan 0.000 0.448 280 L N 0.796 121.803 121.223 -0.360 0.000 2.042 280 L HA -0.144 4.193 4.340 -0.005 0.000 0.210 280 L C 2.755 179.346 176.870 -0.465 0.000 1.076 280 L CA 1.598 56.128 54.840 -0.516 0.000 0.749 280 L CB -0.899 40.922 42.059 -0.395 0.000 0.893 280 L HN 0.490 nan 8.230 nan 0.000 0.432 281 A N -0.648 121.983 122.820 -0.315 0.000 1.865 281 A HA -0.197 4.119 4.320 -0.005 0.000 0.217 281 A C 2.193 179.628 177.584 -0.248 0.000 1.191 281 A CA 2.015 53.906 52.037 -0.244 0.000 0.623 281 A CB -0.938 17.962 19.000 -0.168 0.000 0.826 281 A HN 0.291 nan 8.150 nan 0.000 0.444 282 V N 0.145 119.886 119.914 -0.288 0.000 2.332 282 V HA -0.292 3.825 4.120 -0.005 0.000 0.248 282 V C 2.417 178.355 176.094 -0.259 0.000 1.055 282 V CA 2.120 64.248 62.300 -0.287 0.000 1.038 282 V CB -0.713 30.835 31.823 -0.458 0.000 0.651 282 V HN 0.575 nan 8.190 nan 0.000 0.450 283 I N -0.549 119.808 120.570 -0.355 0.000 2.361 283 I HA -0.236 3.931 4.170 -0.005 0.000 0.251 283 I C 2.625 178.611 176.117 -0.219 0.000 1.133 283 I CA 1.546 62.646 61.300 -0.334 0.000 1.413 283 I CB -0.284 37.370 38.000 -0.577 0.000 1.073 283 I HN 0.234 nan 8.210 nan 0.000 0.424 284 R N 0.208 120.555 120.500 -0.254 0.000 2.246 284 R HA 0.037 4.373 4.340 -0.005 0.000 0.199 284 R C 1.322 177.575 176.300 -0.078 0.000 0.984 284 R CA 0.366 56.379 56.100 -0.145 0.000 1.015 284 R CB -0.018 30.162 30.300 -0.201 0.000 0.930 284 R HN 0.392 nan 8.270 nan 0.000 0.475 285 S N 0.315 115.959 115.700 -0.093 0.000 2.641 285 S HA 0.032 4.499 4.470 -0.005 0.000 0.261 285 S C 0.637 175.222 174.600 -0.025 0.000 1.257 285 S CA -0.684 57.483 58.200 -0.054 0.000 0.983 285 S CB 0.933 64.097 63.200 -0.060 0.000 0.990 285 S HN -0.060 nan 8.310 nan 0.000 0.572 286 D N 0.420 120.815 120.400 -0.009 0.000 2.178 286 D HA -0.108 4.529 4.640 -0.005 0.000 0.201 286 D C 1.757 178.062 176.300 0.008 0.000 0.980 286 D CA 1.445 55.447 54.000 0.005 0.000 0.842 286 D CB -0.381 40.425 40.800 0.010 0.000 0.948 286 D HN 0.832 nan 8.370 nan 0.000 0.472 287 E N 0.384 120.588 120.200 0.007 0.000 2.110 287 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 287 E C 2.137 178.743 176.600 0.009 0.000 0.988 287 E CA 1.150 57.562 56.400 0.020 0.000 0.804 287 E CB -0.226 29.501 29.700 0.045 0.000 0.745 287 E HN 0.252 nan 8.360 nan 0.000 0.458 288 G N 1.195 109.982 108.800 -0.022 0.000 2.476 288 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.218 288 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.218 288 G C 1.233 176.134 174.900 0.002 0.000 1.164 288 G CA 1.177 46.257 45.100 -0.034 0.000 0.768 288 G HN 0.277 nan 8.290 nan 0.000 0.560 289 D N 0.948 121.355 120.400 0.011 0.000 2.117 289 D HA -0.039 4.598 4.640 -0.005 0.000 0.197 289 D C 2.816 179.135 176.300 0.032 0.000 0.987 289 D CA 1.244 55.260 54.000 0.027 0.000 0.829 289 D CB -0.463 40.354 40.800 0.028 0.000 0.961 289 D HN 0.327 nan 8.370 nan 0.000 0.460 290 A N 0.901 123.738 122.820 0.029 0.000 1.930 290 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 290 A C 2.198 179.806 177.584 0.041 0.000 1.175 290 A CA 1.121 53.179 52.037 0.034 0.000 0.627 290 A CB -0.359 18.660 19.000 0.032 0.000 0.815 290 A HN 0.106 nan 8.150 nan 0.000 0.443 291 R N -0.796 119.728 120.500 0.040 0.000 2.092 291 R HA -0.020 4.317 4.340 -0.005 0.000 0.231 291 R C 2.427 178.761 176.300 0.057 0.000 1.119 291 R CA 1.327 57.457 56.100 0.050 0.000 0.970 291 R CB -0.233 30.096 30.300 0.048 0.000 0.864 291 R HN 0.466 nan 8.270 nan 0.000 0.440 292 R N 0.237 120.767 120.500 0.051 0.000 2.092 292 R HA -0.151 4.186 4.340 -0.005 0.000 0.231 292 R C 2.181 178.514 176.300 0.056 0.000 1.119 292 R CA 1.476 57.611 56.100 0.059 0.000 0.970 292 R CB -0.112 30.223 30.300 0.058 0.000 0.864 292 R HN 0.137 nan 8.270 nan 0.000 0.440 293 E N 1.495 121.726 120.200 0.051 0.000 2.072 293 E HA -0.195 4.152 4.350 -0.005 0.000 0.191 293 E C 1.747 178.378 176.600 0.052 0.000 0.985 293 E CA 1.551 57.980 56.400 0.048 0.000 0.801 293 E CB -0.023 29.703 29.700 0.043 0.000 0.750 293 E HN 0.119 nan 8.360 nan 0.000 0.452 294 K N 0.064 120.496 120.400 0.054 0.000 2.032 294 K HA -0.119 4.198 4.320 -0.005 0.000 0.209 294 K C 2.267 178.909 176.600 0.070 0.000 1.048 294 K CA 1.426 57.749 56.287 0.060 0.000 0.927 294 K CB -0.341 32.196 32.500 0.062 0.000 0.712 294 K HN 0.288 nan 8.250 nan 0.000 0.441 295 L N 0.428 121.696 121.223 0.075 0.000 2.012 295 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 295 L C 2.377 179.286 176.870 0.066 0.000 1.073 295 L CA 1.702 56.591 54.840 0.081 0.000 0.748 295 L CB -0.551 41.559 42.059 0.085 0.000 0.891 295 L HN 0.343 nan 8.230 nan 0.000 0.431 296 A N -0.372 122.483 122.820 0.057 0.000 1.933 296 A HA -0.190 4.127 4.320 -0.005 0.000 0.218 296 A C 2.417 180.035 177.584 0.055 0.000 1.175 296 A CA 1.686 53.755 52.037 0.052 0.000 0.628 296 A CB -0.710 18.319 19.000 0.048 0.000 0.814 296 A HN 0.566 nan 8.150 nan 0.000 0.444 297 A N -0.329 122.525 122.820 0.056 0.000 1.933 297 A HA -0.016 4.301 4.320 -0.005 0.000 0.218 297 A C 2.149 179.774 177.584 0.067 0.000 1.175 297 A CA 1.486 53.557 52.037 0.057 0.000 0.628 297 A CB -0.545 18.487 19.000 0.053 0.000 0.814 297 A HN 0.475 nan 8.150 nan 0.000 0.444 298 L N -0.758 120.510 121.223 0.075 0.000 2.056 298 L HA -0.128 4.209 4.340 -0.005 0.000 0.207 298 L C 2.435 179.364 176.870 0.099 0.000 1.078 298 L CA 1.039 55.930 54.840 0.085 0.000 0.749 298 L CB -0.482 41.629 42.059 0.087 0.000 0.901 298 L HN 0.347 nan 8.230 nan 0.000 0.433 299 I N -0.536 120.087 120.570 0.088 0.000 2.179 299 I HA -0.299 3.868 4.170 -0.005 0.000 0.242 299 I C 2.539 178.734 176.117 0.130 0.000 1.088 299 I CA 1.575 62.943 61.300 0.113 0.000 1.357 299 I CB -0.559 37.485 38.000 0.073 0.000 1.051 299 I HN 0.234 nan 8.210 nan 0.000 0.409 300 T N 0.190 114.795 114.554 0.085 0.000 2.665 300 T HA -0.288 4.059 4.350 -0.005 0.000 0.268 300 T C 2.032 176.769 174.700 0.061 0.000 1.035 300 T CA 1.714 63.852 62.100 0.062 0.000 1.151 300 T CB -0.346 68.550 68.868 0.047 0.000 0.862 300 T HN 0.296 nan 8.240 nan 0.000 0.438 301 R N -0.455 120.093 120.500 0.078 0.000 2.081 301 R HA -0.082 4.255 4.340 -0.005 0.000 0.235 301 R C 2.241 178.593 176.300 0.086 0.000 1.131 301 R CA 1.371 57.513 56.100 0.071 0.000 0.960 301 R CB -0.415 29.933 30.300 0.079 0.000 0.856 301 R HN 0.400 nan 8.270 nan 0.000 0.436 302 F N 1.271 121.206 119.950 -0.026 0.000 2.075 302 F HA -0.123 4.401 4.527 -0.005 0.000 0.297 302 F C 2.126 177.904 175.800 -0.036 0.000 1.113 302 F CA 1.593 59.562 58.000 -0.051 0.000 1.218 302 F CB -0.165 38.789 39.000 -0.077 0.000 0.984 302 F HN -0.103 nan 8.300 nan 0.000 0.472 303 R N 0.084 120.522 120.500 -0.103 0.000 2.096 303 R HA -0.093 4.244 4.340 -0.005 0.000 0.235 303 R C 2.416 178.609 176.300 -0.179 0.000 1.127 303 R CA 1.133 57.116 56.100 -0.196 0.000 0.968 303 R CB -0.825 29.461 30.300 -0.022 0.000 0.861 303 R HN 0.400 nan 8.270 nan 0.000 0.440 304 A N 0.695 123.454 122.820 -0.100 0.000 1.930 304 A HA -0.059 4.258 4.320 -0.005 0.000 0.217 304 A C 2.353 179.875 177.584 -0.104 0.000 1.175 304 A CA 1.634 53.626 52.037 -0.075 0.000 0.627 304 A CB -0.931 18.049 19.000 -0.033 0.000 0.815 304 A HN 0.454 nan 8.150 nan 0.000 0.443 305 G N -0.918 107.798 108.800 -0.140 0.000 2.471 305 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.219 305 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.219 305 G C 1.308 176.116 174.900 -0.154 0.000 1.125 305 G CA 1.073 46.097 45.100 -0.128 0.000 0.775 305 G HN 0.317 nan 8.290 nan 0.000 0.548 306 V N 0.307 120.057 119.914 -0.273 0.000 3.041 306 V HA -0.134 3.983 4.120 -0.005 0.000 0.260 306 V C 2.702 178.742 176.094 -0.090 0.000 1.105 306 V CA 1.352 63.518 62.300 -0.224 0.000 1.125 306 V CB -0.214 31.362 31.823 -0.412 0.000 0.730 306 V HN 0.434 nan 8.190 nan 0.000 0.479 307 Q N -0.107 119.639 119.800 -0.090 0.000 2.135 307 Q HA -0.216 4.121 4.340 -0.005 0.000 0.204 307 Q C 1.162 177.146 176.000 -0.027 0.000 0.981 307 Q CA 1.563 57.336 55.803 -0.050 0.000 0.856 307 Q CB -0.127 28.584 28.738 -0.045 0.000 0.902 307 Q HN 0.592 nan 8.270 nan 0.000 0.425 308 D N -0.241 120.153 120.400 -0.011 0.000 2.336 308 D HA 0.155 4.791 4.640 -0.005 0.000 0.228 308 D C -0.094 176.234 176.300 0.046 0.000 1.120 308 D CA 0.369 54.380 54.000 0.019 0.000 0.839 308 D CB 0.255 41.077 40.800 0.036 0.000 0.932 308 D HN 0.153 nan 8.370 nan 0.000 0.509 309 L N 1.005 122.244 121.223 0.026 0.000 2.319 309 L HA 0.367 4.704 4.340 -0.005 0.000 0.267 309 L C -1.986 174.783 176.870 -0.168 0.000 1.011 309 L CA -2.002 52.846 54.840 0.014 0.000 0.818 309 L CB 2.336 44.541 42.059 0.242 0.000 1.316 309 L HN -0.297 nan 8.230 nan 0.000 0.432 310 P HA 0.190 nan 4.420 nan 0.000 0.228 310 P C -1.168 175.526 177.300 -1.010 0.000 1.748 310 P CA 0.258 62.989 63.100 -0.614 0.000 0.909 310 P CB -0.450 30.880 31.700 -0.616 0.000 1.882 311 F N -0.475 119.447 119.950 -0.046 0.000 2.629 311 F HA 0.503 5.027 4.527 -0.005 0.000 0.316 311 F C 0.875 176.648 175.800 -0.045 0.000 1.081 311 F CA -0.640 57.335 58.000 -0.041 0.000 0.954 311 F CB 1.514 40.490 39.000 -0.041 0.000 1.337 311 F HN -0.209 nan 8.300 nan 0.000 0.474 312 T N -0.534 114.123 114.554 0.171 0.000 2.932 312 T HA 0.838 5.185 4.350 -0.005 0.000 0.289 312 T C -0.885 173.857 174.700 0.070 0.000 1.039 312 T CA -0.802 61.345 62.100 0.078 0.000 1.024 312 T CB 1.491 70.385 68.868 0.044 0.000 1.090 312 T HN 0.531 nan 8.240 nan 0.000 0.496 313 L N 1.261 122.505 121.223 0.035 0.000 2.334 313 L HA 0.762 5.099 4.340 -0.005 0.000 0.270 313 L C 0.694 177.584 176.870 0.032 0.000 1.018 313 L CA -1.345 53.516 54.840 0.034 0.000 0.811 313 L CB 1.615 43.680 42.059 0.010 0.000 1.271 313 L HN 1.006 nan 8.230 nan 0.000 0.443 314 A N 0.175 123.018 122.820 0.039 0.000 2.252 314 A HA 0.234 4.551 4.320 -0.005 0.000 0.305 314 A C -0.360 177.243 177.584 0.032 0.000 1.097 314 A CA -0.419 51.636 52.037 0.030 0.000 0.849 314 A CB 0.472 19.488 19.000 0.026 0.000 1.142 314 A HN 0.705 nan 8.150 nan 0.000 0.499 315 D N 0.817 121.235 120.400 0.030 0.000 2.600 315 D HA 0.289 4.926 4.640 -0.005 0.000 0.226 315 D C -0.319 176.006 176.300 0.041 0.000 1.119 315 D CA 0.743 54.763 54.000 0.033 0.000 1.051 315 D CB -0.375 40.443 40.800 0.030 0.000 1.106 315 D HN 0.405 nan 8.370 nan 0.000 0.491 316 S N 1.727 117.451 115.700 0.040 0.000 2.538 316 S HA 0.357 4.824 4.470 -0.005 0.000 0.288 316 S C 0.115 174.736 174.600 0.034 0.000 1.108 316 S CA -0.799 57.424 58.200 0.038 0.000 0.971 316 S CB 1.412 64.630 63.200 0.031 0.000 1.041 316 S HN 0.378 nan 8.310 nan 0.000 0.483 317 C N 3.871 123.187 119.300 0.027 0.000 3.125 317 C HA 0.559 5.015 4.460 -0.005 0.000 0.284 317 C C 0.984 175.976 174.990 0.002 0.000 1.386 317 C CA -0.055 58.977 59.018 0.024 0.000 1.763 317 C CB -1.650 26.108 27.740 0.029 0.000 2.377 317 C HN 0.828 nan 8.230 nan 0.000 0.620 318 S N -0.066 115.621 115.700 -0.021 0.000 2.645 318 S HA 0.553 5.020 4.470 -0.005 0.000 0.266 318 S C 1.455 175.983 174.600 -0.121 0.000 1.258 318 S CA 0.331 58.480 58.200 -0.086 0.000 0.990 318 S CB 1.277 64.414 63.200 -0.106 0.000 0.967 318 S HN 0.672 nan 8.310 nan 0.000 0.556 319 A N 2.621 125.294 122.820 -0.244 0.000 2.131 319 A HA 0.077 4.393 4.320 -0.005 0.000 0.220 319 A C 0.821 178.306 177.584 -0.165 0.000 1.158 319 A CA 0.951 52.850 52.037 -0.230 0.000 0.665 319 A CB -0.780 17.960 19.000 -0.433 0.000 0.795 319 A HN 0.751 nan 8.150 nan 0.000 0.460 320 I N 1.100 121.559 120.570 -0.185 0.000 2.363 320 I HA 0.094 4.261 4.170 -0.005 0.000 0.292 320 I C -0.279 175.808 176.117 -0.051 0.000 1.075 320 I CA 0.030 61.272 61.300 -0.097 0.000 1.333 320 I CB 0.765 38.685 38.000 -0.134 0.000 1.415 320 I HN 0.202 nan 8.210 nan 0.000 0.502 321 Q N 7.947 127.722 119.800 -0.041 0.000 2.932 321 Q HA 0.337 4.674 4.340 -0.005 0.000 0.248 321 Q C -2.450 173.567 176.000 0.029 0.000 0.982 321 Q CA -1.850 53.960 55.803 0.011 0.000 0.730 321 Q CB 1.351 30.091 28.738 0.004 0.000 1.249 321 Q HN 0.303 nan 8.270 nan 0.000 0.476 322 P HA -0.032 nan 4.420 nan 0.000 0.264 322 P C -0.416 176.919 177.300 0.057 0.000 1.183 322 P CA -0.232 62.883 63.100 0.025 0.000 0.763 322 P CB 0.488 32.200 31.700 0.019 0.000 0.807 323 L N 5.475 126.714 121.223 0.026 0.000 2.277 323 L HA 0.324 4.661 4.340 -0.005 0.000 0.284 323 L C -0.608 176.269 176.870 0.012 0.000 1.028 323 L CA -0.449 54.400 54.840 0.014 0.000 0.835 323 L CB 0.118 42.131 42.059 -0.077 0.000 1.215 323 L HN 0.160 nan 8.230 nan 0.000 0.425 324 I N 6.342 126.951 120.570 0.066 0.000 2.396 324 I HA 0.106 4.273 4.170 -0.005 0.000 0.289 324 I C 1.039 177.257 176.117 0.168 0.000 1.056 324 I CA 0.043 61.392 61.300 0.081 0.000 1.365 324 I CB 1.129 39.168 38.000 0.064 0.000 1.407 324 I HN 0.437 nan 8.210 nan 0.000 0.509 325 V N 5.130 125.132 119.914 0.148 0.000 2.788 325 V HA 0.348 4.465 4.120 -0.005 0.000 0.241 325 V C 1.495 177.666 176.094 0.128 0.000 1.083 325 V CA 1.354 63.795 62.300 0.235 0.000 1.103 325 V CB 0.045 31.974 31.823 0.177 0.000 0.800 325 V HN 1.097 nan 8.190 nan 0.000 0.476 326 G N 0.128 108.971 108.800 0.073 0.000 3.405 326 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.246 326 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.246 326 G C 0.002 174.919 174.900 0.028 0.000 1.852 326 G CA 0.150 45.273 45.100 0.039 0.000 1.510 326 G HN 0.439 nan 8.290 nan 0.000 0.570 327 D N 1.834 122.250 120.400 0.026 0.000 2.390 327 D HA 0.216 4.853 4.640 -0.005 0.000 0.249 327 D C 1.195 177.507 176.300 0.020 0.000 1.144 327 D CA -0.109 53.902 54.000 0.018 0.000 0.880 327 D CB 0.540 41.347 40.800 0.012 0.000 1.182 327 D HN 0.189 nan 8.370 nan 0.000 0.451 328 N N 2.069 120.777 118.700 0.013 0.000 2.084 328 N HA -0.149 4.588 4.740 -0.005 0.000 0.190 328 N C 1.728 177.244 175.510 0.009 0.000 1.030 328 N CA 0.939 53.995 53.050 0.011 0.000 0.849 328 N CB -0.364 38.127 38.487 0.007 0.000 1.012 328 N HN 0.303 nan 8.380 nan 0.000 0.423 329 S N 0.675 116.380 115.700 0.008 0.000 2.368 329 S HA -0.052 4.415 4.470 -0.005 0.000 0.225 329 S C 1.993 176.599 174.600 0.010 0.000 1.030 329 S CA 0.796 59.000 58.200 0.006 0.000 0.999 329 S CB -0.029 63.174 63.200 0.005 0.000 0.844 329 S HN 0.252 nan 8.310 nan 0.000 0.459 330 R N 1.168 121.678 120.500 0.018 0.000 2.091 330 R HA -0.053 4.284 4.340 -0.005 0.000 0.238 330 R C 2.387 178.711 176.300 0.040 0.000 1.136 330 R CA 1.475 57.594 56.100 0.032 0.000 0.959 330 R CB -0.550 29.776 30.300 0.044 0.000 0.856 330 R HN 0.401 nan 8.270 nan 0.000 0.437 331 A N 0.416 123.256 122.820 0.034 0.000 1.873 331 A HA -0.124 4.193 4.320 -0.005 0.000 0.215 331 A C 2.041 179.618 177.584 -0.010 0.000 1.186 331 A CA 1.018 53.066 52.037 0.019 0.000 0.616 331 A CB -0.553 18.455 19.000 0.014 0.000 0.823 331 A HN 0.201 nan 8.150 nan 0.000 0.442 332 L N -0.529 120.687 121.223 -0.011 0.000 2.012 332 L HA -0.243 4.094 4.340 -0.005 0.000 0.210 332 L C 2.770 179.621 176.870 -0.032 0.000 1.073 332 L CA 2.230 57.054 54.840 -0.027 0.000 0.748 332 L CB -1.425 40.623 42.059 -0.018 0.000 0.891 332 L HN 0.544 nan 8.230 nan 0.000 0.431 333 Q N -0.757 119.034 119.800 -0.014 0.000 2.135 333 Q HA -0.249 4.088 4.340 -0.005 0.000 0.204 333 Q C 2.121 178.113 176.000 -0.014 0.000 0.981 333 Q CA 1.275 57.070 55.803 -0.012 0.000 0.856 333 Q CB -0.196 28.543 28.738 0.001 0.000 0.902 333 Q HN 0.271 nan 8.270 nan 0.000 0.425 334 L N 0.432 121.652 121.223 -0.006 0.000 2.017 334 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 334 L C 2.105 178.940 176.870 -0.058 0.000 1.073 334 L CA 2.176 57.009 54.840 -0.012 0.000 0.745 334 L CB -0.900 41.161 42.059 0.003 0.000 0.894 334 L HN 0.152 nan 8.230 nan 0.000 0.432 335 A N -0.906 121.863 122.820 -0.085 0.000 1.902 335 A HA -0.218 4.098 4.320 -0.005 0.000 0.217 335 A C 2.140 179.626 177.584 -0.164 0.000 1.181 335 A CA 1.748 53.702 52.037 -0.138 0.000 0.623 335 A CB -0.628 18.279 19.000 -0.155 0.000 0.818 335 A HN 0.618 nan 8.150 nan 0.000 0.443 336 E N -0.579 119.545 120.200 -0.127 0.000 2.085 336 E HA -0.250 4.097 4.350 -0.005 0.000 0.194 336 E C 2.096 178.653 176.600 -0.072 0.000 0.994 336 E CA 1.577 57.907 56.400 -0.116 0.000 0.801 336 E CB -0.135 29.523 29.700 -0.071 0.000 0.743 336 E HN 0.561 nan 8.360 nan 0.000 0.453 337 K N 1.033 121.408 120.400 -0.042 0.000 2.057 337 K HA -0.108 4.209 4.320 -0.005 0.000 0.206 337 K C 2.005 178.607 176.600 0.003 0.000 1.050 337 K CA 0.739 57.021 56.287 -0.008 0.000 0.935 337 K CB -0.142 32.360 32.500 0.004 0.000 0.715 337 K HN 0.011 nan 8.250 nan 0.000 0.439 338 L N 0.218 121.428 121.223 -0.022 0.000 2.056 338 L HA -0.141 4.196 4.340 -0.005 0.000 0.207 338 L C 2.436 179.331 176.870 0.042 0.000 1.078 338 L CA 1.384 56.226 54.840 0.004 0.000 0.749 338 L CB -0.227 41.810 42.059 -0.036 0.000 0.901 338 L HN 0.135 nan 8.230 nan 0.000 0.433 339 R N -0.639 119.834 120.500 -0.045 0.000 2.073 339 R HA -0.195 4.142 4.340 -0.005 0.000 0.234 339 R C 2.286 178.703 176.300 0.195 0.000 1.134 339 R CA 1.459 57.554 56.100 -0.009 0.000 0.952 339 R CB -0.370 29.725 30.300 -0.342 0.000 0.850 339 R HN 0.439 nan 8.270 nan 0.000 0.433 340 Q N 0.160 120.016 119.800 0.095 0.000 2.197 340 Q HA -0.171 4.165 4.340 -0.005 0.000 0.207 340 Q C 1.591 177.658 176.000 0.112 0.000 0.984 340 Q CA 1.186 57.053 55.803 0.106 0.000 0.869 340 Q CB 0.130 28.901 28.738 0.055 0.000 0.906 340 Q HN 0.364 nan 8.270 nan 0.000 0.426 341 Q N -1.424 118.444 119.800 0.113 0.000 2.280 341 Q HA 0.110 4.447 4.340 -0.005 0.000 0.201 341 Q C 0.426 176.513 176.000 0.145 0.000 0.890 341 Q CA 0.550 56.417 55.803 0.107 0.000 0.947 341 Q CB 1.412 30.203 28.738 0.088 0.000 1.081 341 Q HN 0.536 nan 8.270 nan 0.000 0.502 342 G N 0.538 109.470 108.800 0.219 0.000 2.144 342 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.218 342 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.218 342 G C -0.050 175.096 174.900 0.410 0.000 0.988 342 G CA -0.263 44.992 45.100 0.257 0.000 0.659 342 G HN 0.340 nan 8.290 nan 0.000 0.522 343 C N 1.296 120.833 119.300 0.395 0.000 2.293 343 C HA 0.522 4.979 4.460 -0.005 0.000 0.323 343 C C 0.454 175.665 174.990 0.369 0.000 1.240 343 C CA -1.107 58.158 59.018 0.412 0.000 1.497 343 C CB 0.081 28.013 27.740 0.319 0.000 2.171 343 C HN 0.410 nan 8.230 nan 0.000 0.465 344 W N 5.830 127.257 121.300 0.213 0.000 2.416 344 W HA 0.541 5.198 4.660 -0.005 0.000 0.318 344 W C -0.412 176.158 176.519 0.085 0.000 1.150 344 W CA 0.195 57.552 57.345 0.020 0.000 1.392 344 W CB 1.111 30.492 29.460 -0.132 0.000 1.311 344 W HN 0.623 nan 8.180 nan 0.000 0.436 345 V N 3.269 123.039 119.914 -0.240 0.000 3.102 345 V HA 0.835 4.952 4.120 -0.005 0.000 0.312 345 V C -0.393 175.546 176.094 -0.259 0.000 1.135 345 V CA -0.777 61.456 62.300 -0.111 0.000 1.022 345 V CB 1.789 33.562 31.823 -0.084 0.000 1.056 345 V HN 0.435 nan 8.190 nan 0.000 0.436 346 T N 0.134 114.632 114.554 -0.094 0.000 2.900 346 T HA 0.893 5.240 4.350 -0.005 0.000 0.295 346 T C -0.236 174.435 174.700 -0.048 0.000 1.044 346 T CA -0.123 61.925 62.100 -0.087 0.000 0.995 346 T CB 1.527 70.416 68.868 0.035 0.000 1.072 346 T HN 1.943 nan 8.240 nan 0.000 0.473 347 A N 2.729 125.516 122.820 -0.054 0.000 2.306 347 A HA 0.837 5.153 4.320 -0.005 0.000 0.314 347 A C -0.362 177.218 177.584 -0.007 0.000 1.164 347 A CA -0.976 51.040 52.037 -0.035 0.000 0.822 347 A CB 0.200 19.174 19.000 -0.044 0.000 1.130 347 A HN 0.903 nan 8.150 nan 0.000 0.496 348 I N 1.750 122.319 120.570 -0.001 0.000 2.608 348 I HA 0.570 4.737 4.170 -0.005 0.000 0.295 348 I C 0.174 176.295 176.117 0.007 0.000 1.049 348 I CA -0.628 60.678 61.300 0.010 0.000 1.063 348 I CB 2.150 40.160 38.000 0.016 0.000 1.248 348 I HN 0.942 nan 8.210 nan 0.000 0.424 349 R N 3.721 124.227 120.500 0.009 0.000 2.855 349 R HA 0.693 5.030 4.340 -0.005 0.000 0.266 349 R C -3.142 173.162 176.300 0.008 0.000 1.034 349 R CA -2.141 53.964 56.100 0.008 0.000 0.944 349 R CB 0.702 31.007 30.300 0.007 0.000 1.219 349 R HN 0.090 nan 8.270 nan 0.000 0.474 350 P HA -0.021 nan 4.420 nan 0.000 0.267 350 P C -1.991 175.314 177.300 0.008 0.000 1.195 350 P CA -0.520 62.583 63.100 0.005 0.000 0.773 350 P CB 0.205 31.907 31.700 0.004 0.000 0.837 351 P HA 0.062 nan 4.420 nan 0.000 0.258 351 P C 0.471 177.774 177.300 0.005 0.000 1.416 351 P CA 0.341 63.444 63.100 0.005 0.000 0.927 351 P CB -0.263 31.441 31.700 0.006 0.000 1.444 352 T N -1.272 113.286 114.554 0.008 0.000 2.915 352 T HA 0.005 4.352 4.350 -0.005 0.000 0.269 352 T C 1.118 175.817 174.700 -0.002 0.000 1.071 352 T CA 0.842 62.948 62.100 0.009 0.000 1.132 352 T CB -0.450 68.429 68.868 0.018 0.000 0.878 352 T HN 0.129 nan 8.240 nan 0.000 0.479 353 V N -2.104 117.807 119.914 -0.005 0.000 2.960 353 V HA 0.675 4.792 4.120 -0.005 0.000 0.315 353 V C -3.150 172.936 176.094 -0.014 0.000 1.087 353 V CA -3.417 58.874 62.300 -0.015 0.000 0.982 353 V CB 1.711 33.528 31.823 -0.011 0.000 1.039 353 V HN -0.199 nan 8.190 nan 0.000 0.437 354 P HA 0.245 nan 4.420 nan 0.000 0.269 354 P C -0.113 177.182 177.300 -0.008 0.000 1.217 354 P CA 0.401 63.491 63.100 -0.016 0.000 0.783 354 P CB 0.228 31.915 31.700 -0.022 0.000 0.898 355 A N 2.248 125.065 122.820 -0.005 0.000 2.540 355 A HA 0.398 4.715 4.320 -0.005 0.000 0.239 355 A C 1.482 179.066 177.584 -0.001 0.000 1.061 355 A CA 0.684 52.720 52.037 -0.002 0.000 0.758 355 A CB -1.451 17.548 19.000 -0.001 0.000 0.991 355 A HN 0.903 nan 8.150 nan 0.000 0.502 356 G N 1.333 110.134 108.800 0.002 0.000 2.153 356 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.252 356 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.252 356 G C 0.589 175.494 174.900 0.007 0.000 0.994 356 G CA 0.969 46.072 45.100 0.004 0.000 0.698 356 G HN 1.668 nan 8.290 nan 0.000 0.521 357 T N -0.267 114.291 114.554 0.007 0.000 3.339 357 T HA 0.634 4.981 4.350 -0.005 0.000 0.292 357 T C 1.204 175.911 174.700 0.012 0.000 1.012 357 T CA 1.219 63.325 62.100 0.009 0.000 0.937 357 T CB -0.538 68.330 68.868 0.000 0.000 1.164 357 T HN 1.542 nan 8.240 nan 0.000 0.509 358 A N 2.658 125.487 122.820 0.015 0.000 2.587 358 A HA 0.464 4.781 4.320 -0.005 0.000 0.235 358 A C 0.671 178.267 177.584 0.021 0.000 1.044 358 A CA 0.320 52.366 52.037 0.016 0.000 0.754 358 A CB 0.035 19.046 19.000 0.017 0.000 0.968 358 A HN 0.807 nan 8.150 nan 0.000 0.509 359 R N 1.353 121.859 120.500 0.009 0.000 2.752 359 R HA 0.651 4.988 4.340 -0.005 0.000 0.271 359 R C -1.750 174.536 176.300 -0.023 0.000 1.026 359 R CA -1.080 55.020 56.100 0.001 0.000 0.901 359 R CB 0.824 31.127 30.300 0.005 0.000 1.243 359 R HN 0.449 nan 8.270 nan 0.000 0.463 360 L N 1.689 122.881 121.223 -0.052 0.000 2.290 360 L HA 0.467 4.803 4.340 -0.005 0.000 0.284 360 L C 0.325 177.171 176.870 -0.039 0.000 1.078 360 L CA -0.666 54.134 54.840 -0.066 0.000 0.815 360 L CB 1.080 43.066 42.059 -0.122 0.000 1.162 360 L HN 0.590 nan 8.230 nan 0.000 0.435 361 R N 4.529 125.020 120.500 -0.016 0.000 2.287 361 R HA 0.457 4.794 4.340 -0.005 0.000 0.327 361 R C -1.028 175.276 176.300 0.007 0.000 1.109 361 R CA -0.469 55.632 56.100 0.001 0.000 1.013 361 R CB 0.239 30.553 30.300 0.025 0.000 1.126 361 R HN 0.587 nan 8.270 nan 0.000 0.503 362 L N 3.512 124.712 121.223 -0.038 0.000 2.350 362 L HA 0.444 4.781 4.340 -0.005 0.000 0.275 362 L C 0.362 177.211 176.870 -0.035 0.000 1.099 362 L CA -0.523 54.273 54.840 -0.074 0.000 0.808 362 L CB 1.752 43.644 42.059 -0.278 0.000 1.149 362 L HN 0.651 nan 8.230 nan 0.000 0.442 363 T N 0.604 115.190 114.554 0.053 0.000 2.893 363 T HA 0.733 5.080 4.350 -0.005 0.000 0.291 363 T C -0.554 174.212 174.700 0.110 0.000 1.028 363 T CA -0.857 61.303 62.100 0.101 0.000 0.995 363 T CB 1.532 70.552 68.868 0.252 0.000 1.051 363 T HN 0.320 nan 8.240 nan 0.000 0.470 364 L N 2.179 123.443 121.223 0.070 0.000 2.322 364 L HA 0.852 5.189 4.340 -0.005 0.000 0.269 364 L C 0.555 177.579 176.870 0.255 0.000 1.012 364 L CA -0.995 53.883 54.840 0.063 0.000 0.815 364 L CB 2.281 44.314 42.059 -0.044 0.000 1.295 364 L HN 1.084 nan 8.230 nan 0.000 0.438 365 T N -2.517 112.293 114.554 0.428 0.000 2.883 365 T HA 0.537 4.884 4.350 -0.005 0.000 0.296 365 T C 0.476 175.321 174.700 0.242 0.000 1.117 365 T CA -0.109 62.190 62.100 0.331 0.000 1.006 365 T CB 1.855 70.860 68.868 0.229 0.000 1.191 365 T HN 0.587 nan 8.240 nan 0.000 0.508 366 A N 0.391 123.306 122.820 0.159 0.000 2.172 366 A HA 0.426 4.743 4.320 -0.005 0.000 0.216 366 A C 2.257 179.881 177.584 0.066 0.000 1.154 366 A CA 1.269 53.371 52.037 0.110 0.000 0.701 366 A CB -1.174 17.882 19.000 0.093 0.000 0.789 366 A HN 1.294 nan 8.150 nan 0.000 0.465 367 A N -0.978 121.851 122.820 0.014 0.000 2.123 367 A HA 0.166 4.483 4.320 -0.005 0.000 0.214 367 A C 0.877 178.368 177.584 -0.156 0.000 1.152 367 A CA 0.136 52.126 52.037 -0.080 0.000 0.728 367 A CB -0.431 18.485 19.000 -0.141 0.000 0.814 367 A HN 0.641 nan 8.150 nan 0.000 0.464 368 H N -0.009 119.035 119.070 -0.044 0.000 2.671 368 H HA 0.382 4.935 4.556 -0.005 0.000 0.372 368 H C 0.054 175.374 175.328 -0.014 0.000 1.227 368 H CA 0.267 56.270 56.048 -0.075 0.000 1.426 368 H CB 0.571 30.306 29.762 -0.045 0.000 1.480 368 H HN 0.260 nan 8.280 nan 0.000 0.611 369 E N 0.703 120.986 120.200 0.138 0.000 2.339 369 E HA 0.117 4.464 4.350 -0.005 0.000 0.262 369 E C 0.801 177.468 176.600 0.111 0.000 0.934 369 E CA -0.729 55.733 56.400 0.104 0.000 0.802 369 E CB 1.355 31.106 29.700 0.085 0.000 1.275 369 E HN 0.541 nan 8.360 nan 0.000 0.427 370 M N 0.797 120.451 119.600 0.090 0.000 2.117 370 M HA -0.175 4.302 4.480 -0.005 0.000 0.262 370 M C 1.810 178.162 176.300 0.088 0.000 1.065 370 M CA 1.671 57.021 55.300 0.084 0.000 1.114 370 M CB -1.076 31.564 32.600 0.067 0.000 1.361 370 M HN 0.468 nan 8.290 nan 0.000 0.408 371 Q N -0.089 119.763 119.800 0.087 0.000 2.364 371 Q HA -0.162 4.175 4.340 -0.005 0.000 0.207 371 Q C 0.763 176.828 176.000 0.108 0.000 0.970 371 Q CA 1.274 57.130 55.803 0.089 0.000 0.888 371 Q CB -0.666 28.124 28.738 0.086 0.000 0.951 371 Q HN 0.454 nan 8.270 nan 0.000 0.469 372 D N 1.309 121.783 120.400 0.124 0.000 2.123 372 D HA -0.058 4.579 4.640 -0.005 0.000 0.200 372 D C 1.999 178.426 176.300 0.211 0.000 0.976 372 D CA 0.588 54.689 54.000 0.168 0.000 0.831 372 D CB 0.014 40.916 40.800 0.170 0.000 0.974 372 D HN 0.208 nan 8.370 nan 0.000 0.469 373 I N 1.776 122.434 120.570 0.147 0.000 2.286 373 I HA -0.179 3.988 4.170 -0.005 0.000 0.248 373 I C 1.608 177.777 176.117 0.086 0.000 1.115 373 I CA 1.133 62.489 61.300 0.095 0.000 1.392 373 I CB -0.977 37.087 38.000 0.106 0.000 1.065 373 I HN -0.078 nan 8.210 nan 0.000 0.418 374 D N 0.261 120.711 120.400 0.083 0.000 2.178 374 D HA -0.190 4.447 4.640 -0.005 0.000 0.201 374 D C 2.280 178.617 176.300 0.063 0.000 0.980 374 D CA 0.891 54.928 54.000 0.061 0.000 0.842 374 D CB -0.156 40.675 40.800 0.053 0.000 0.948 374 D HN 0.169 nan 8.370 nan 0.000 0.472 375 R N 0.731 121.284 120.500 0.088 0.000 2.075 375 R HA -0.058 4.279 4.340 -0.005 0.000 0.232 375 R C 2.064 178.413 176.300 0.081 0.000 1.126 375 R CA 0.691 56.850 56.100 0.097 0.000 0.963 375 R CB -0.935 29.445 30.300 0.133 0.000 0.858 375 R HN 0.143 nan 8.270 nan 0.000 0.435 376 L N 0.432 121.684 121.223 0.049 0.000 1.989 376 L HA -0.104 4.233 4.340 -0.005 0.000 0.211 376 L C 2.008 178.873 176.870 -0.008 0.000 1.071 376 L CA 1.850 56.647 54.840 -0.072 0.000 0.749 376 L CB -0.668 41.154 42.059 -0.396 0.000 0.890 376 L HN 0.327 nan 8.230 nan 0.000 0.431 377 L N -0.514 120.730 121.223 0.035 0.000 2.042 377 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 377 L C 2.619 179.530 176.870 0.068 0.000 1.076 377 L CA 1.877 56.747 54.840 0.050 0.000 0.749 377 L CB -0.719 41.357 42.059 0.028 0.000 0.893 377 L HN 0.501 nan 8.230 nan 0.000 0.432 378 E N 0.198 120.431 120.200 0.055 0.000 2.072 378 E HA -0.180 4.167 4.350 -0.005 0.000 0.191 378 E C 2.193 178.858 176.600 0.108 0.000 0.985 378 E CA 1.355 57.795 56.400 0.067 0.000 0.801 378 E CB 0.101 29.829 29.700 0.047 0.000 0.750 378 E HN 0.261 nan 8.360 nan 0.000 0.452 379 V N 1.399 121.364 119.914 0.084 0.000 2.515 379 V HA -0.231 3.886 4.120 -0.005 0.000 0.250 379 V C 2.410 178.558 176.094 0.090 0.000 1.058 379 V CA 1.325 63.673 62.300 0.081 0.000 1.064 379 V CB -0.371 31.490 31.823 0.063 0.000 0.675 379 V HN 0.352 nan 8.190 nan 0.000 0.461 380 L N -0.842 120.434 121.223 0.088 0.000 2.201 380 L HA -0.159 4.178 4.340 -0.005 0.000 0.212 380 L C 2.471 179.488 176.870 0.244 0.000 1.105 380 L CA 1.475 56.385 54.840 0.117 0.000 0.775 380 L CB -0.613 41.471 42.059 0.043 0.000 0.913 380 L HN 0.424 nan 8.230 nan 0.000 0.440 381 H N -0.119 119.016 119.070 0.108 0.000 2.363 381 H HA -0.045 4.508 4.556 -0.005 0.000 0.301 381 H C 2.090 177.459 175.328 0.068 0.000 1.074 381 H CA 1.474 57.575 56.048 0.089 0.000 1.354 381 H CB -0.009 29.784 29.762 0.051 0.000 1.397 381 H HN 0.190 nan 8.280 nan 0.000 0.516 382 G N -1.069 107.831 108.800 0.166 0.000 2.848 382 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.208 382 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.208 382 G C 0.867 175.799 174.900 0.054 0.000 1.152 382 G CA 0.511 45.667 45.100 0.093 0.000 0.789 382 G HN 0.435 nan 8.290 nan 0.000 0.531 383 N N -0.376 118.365 118.700 0.070 0.000 2.113 383 N HA 0.072 4.808 4.740 -0.005 0.000 0.223 383 N C 1.230 176.797 175.510 0.095 0.000 1.310 383 N CA 0.105 53.195 53.050 0.066 0.000 0.896 383 N CB 1.227 39.754 38.487 0.067 0.000 1.097 383 N HN 0.222 nan 8.380 nan 0.000 0.507 384 G N 0.000 108.877 108.800 0.128 0.000 5.446 384 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 384 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 384 G CA 0.000 45.192 45.100 0.153 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925