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 1qai_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE K 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.636 174.700 -0.106 0.000 1.109 24 T CA 0.000 61.991 62.100 -0.182 0.000 1.349 24 T CB 0.000 68.643 68.868 -0.375 0.000 0.612 25 W N 1.946 123.353 121.300 0.178 0.000 2.333 25 W HA 0.019 4.685 4.660 0.009 0.000 0.316 25 W C 1.936 178.782 176.519 0.546 0.000 1.215 25 W CA 0.547 58.133 57.345 0.402 0.000 1.278 25 W CB -0.472 29.181 29.460 0.323 0.000 1.154 25 W HN 0.184 nan 8.180 nan 0.000 0.486 26 L N -0.079 121.372 121.223 0.380 0.000 1.988 26 L HA -0.193 4.153 4.340 0.010 0.000 0.207 26 L C 2.453 179.490 176.870 0.278 0.000 1.071 26 L CA 1.977 56.956 54.840 0.232 0.000 0.744 26 L CB -1.711 40.267 42.059 -0.135 0.000 0.893 26 L HN -0.178 nan 8.230 nan 0.000 0.433 27 S N -0.363 115.403 115.700 0.110 0.000 2.392 27 S HA -0.241 4.235 4.470 0.010 0.000 0.232 27 S C 1.522 176.101 174.600 -0.035 0.000 1.041 27 S CA 1.779 59.998 58.200 0.032 0.000 1.026 27 S CB -0.486 62.702 63.200 -0.021 0.000 0.845 27 S HN 0.471 nan 8.310 nan 0.000 0.465 28 D N -0.555 119.772 120.400 -0.121 0.000 2.323 28 D HA 0.120 4.766 4.640 0.010 0.000 0.209 28 D C -0.261 175.574 176.300 -0.775 0.000 0.973 28 D CA 0.622 54.328 54.000 -0.491 0.000 0.874 28 D CB 0.139 40.500 40.800 -0.732 0.000 0.930 28 D HN 0.354 nan 8.370 nan 0.000 0.521 29 F N -0.241 119.843 119.950 0.224 0.000 2.593 29 F HA 0.264 4.796 4.527 0.009 0.000 0.336 29 F C -1.744 174.202 175.800 0.243 0.000 1.491 29 F CA -1.853 56.263 58.000 0.194 0.000 1.114 29 F CB 1.337 40.446 39.000 0.182 0.000 1.468 29 F HN -0.173 nan 8.300 nan 0.000 0.579 30 P HA -0.219 nan 4.420 nan 0.000 0.216 30 P C 1.000 178.439 177.300 0.231 0.000 1.150 30 P CA 1.562 64.822 63.100 0.268 0.000 0.837 30 P CB 0.440 32.228 31.700 0.147 0.000 0.786 31 Q N -0.748 119.150 119.800 0.164 0.000 2.515 31 Q HA 0.104 4.450 4.340 0.010 0.000 0.212 31 Q C 1.979 178.008 176.000 0.048 0.000 0.970 31 Q CA 0.853 56.719 55.803 0.104 0.000 0.941 31 Q CB -0.680 28.107 28.738 0.082 0.000 0.998 31 Q HN 0.313 nan 8.270 nan 0.000 0.518 32 A N -1.080 121.735 122.820 -0.008 0.000 2.095 32 A HA 0.097 4.423 4.320 0.010 0.000 0.212 32 A C 0.095 177.420 177.584 -0.432 0.000 1.162 32 A CA -0.074 51.782 52.037 -0.302 0.000 0.753 32 A CB 0.080 18.755 19.000 -0.542 0.000 0.840 32 A HN 0.241 nan 8.150 nan 0.000 0.468 33 W N -2.248 119.114 121.300 0.104 0.000 2.578 33 W HA 0.608 5.276 4.660 0.014 0.000 0.346 33 W C 1.138 177.695 176.519 0.064 0.000 1.075 33 W CA -0.276 57.115 57.345 0.078 0.000 1.233 33 W CB 1.661 31.174 29.460 0.088 0.000 1.358 33 W HN 0.047 nan 8.180 nan 0.000 0.574 34 A N 0.789 123.785 122.820 0.293 0.000 1.929 34 A HA -0.130 4.196 4.320 0.010 0.000 0.216 34 A C 1.645 179.328 177.584 0.165 0.000 1.176 34 A CA 1.443 53.587 52.037 0.178 0.000 0.628 34 A CB -0.338 18.742 19.000 0.133 0.000 0.816 34 A HN 0.724 nan 8.150 nan 0.000 0.444 35 E N -0.306 120.006 120.200 0.187 0.000 2.204 35 E HA -0.109 4.247 4.350 0.010 0.000 0.195 35 E C 1.867 178.538 176.600 0.118 0.000 0.990 35 E CA 1.784 58.254 56.400 0.117 0.000 0.821 35 E CB -0.234 29.504 29.700 0.064 0.000 0.750 35 E HN 0.815 nan 8.360 nan 0.000 0.477 36 T N -5.550 109.114 114.554 0.183 0.000 2.975 36 T HA 0.254 4.610 4.350 0.010 0.000 0.261 36 T C 1.532 176.320 174.700 0.147 0.000 0.984 36 T CA 0.182 62.377 62.100 0.159 0.000 0.911 36 T CB 0.744 69.731 68.868 0.199 0.000 1.127 36 T HN 0.120 nan 8.240 nan 0.000 0.514 37 G N 0.362 109.255 108.800 0.154 0.000 3.228 37 G HA2 0.558 4.524 3.960 0.010 0.000 0.245 37 G HA3 0.558 4.524 3.960 0.010 0.000 0.245 37 G C 0.859 175.811 174.900 0.086 0.000 1.051 37 G CA 0.103 45.271 45.100 0.113 0.000 0.809 37 G HN 0.971 nan 8.290 nan 0.000 0.531 38 G N 0.458 109.311 108.800 0.088 0.000 2.796 38 G HA2 -0.215 3.752 3.960 0.010 0.000 0.226 38 G HA3 -0.215 3.752 3.960 0.010 0.000 0.226 38 G C 0.227 175.172 174.900 0.075 0.000 1.381 38 G CA -0.295 44.848 45.100 0.071 0.000 0.867 38 G HN 0.422 nan 8.290 nan 0.000 0.552 39 M N 1.110 120.753 119.600 0.071 0.000 2.252 39 M HA 0.395 4.881 4.480 0.010 0.000 0.333 39 M C 1.494 177.835 176.300 0.068 0.000 1.111 39 M CA 0.870 56.220 55.300 0.083 0.000 1.140 39 M CB 0.067 32.724 32.600 0.095 0.000 1.538 39 M HN 0.965 nan 8.290 nan 0.000 0.448 40 G N 1.940 110.785 108.800 0.075 0.000 2.525 40 G HA2 0.640 4.606 3.960 0.010 0.000 0.287 40 G HA3 0.640 4.606 3.960 0.010 0.000 0.287 40 G C -1.280 173.631 174.900 0.019 0.000 1.350 40 G CA -0.528 44.593 45.100 0.036 0.000 1.039 40 G HN 0.594 nan 8.290 nan 0.000 0.513 41 L N -0.308 120.883 121.223 -0.053 0.000 2.830 41 L HA 0.509 4.855 4.340 0.010 0.000 0.259 41 L C -0.104 176.658 176.870 -0.181 0.000 0.943 41 L CA -0.584 54.220 54.840 -0.060 0.000 0.997 41 L CB 0.847 42.889 42.059 -0.028 0.000 1.427 41 L HN 0.803 nan 8.230 nan 0.000 0.456 42 A N 4.295 126.963 122.820 -0.255 0.000 2.500 42 A HA 0.339 4.666 4.320 0.010 0.000 0.285 42 A C 1.386 178.854 177.584 -0.193 0.000 1.183 42 A CA 0.436 52.217 52.037 -0.426 0.000 0.851 42 A CB -0.129 18.668 19.000 -0.338 0.000 1.091 42 A HN 1.226 nan 8.150 nan 0.000 0.521 43 V N 1.661 121.472 119.914 -0.172 0.000 2.720 43 V HA -0.159 3.967 4.120 0.010 0.000 0.256 43 V C 1.652 177.720 176.094 -0.044 0.000 1.082 43 V CA 1.994 64.246 62.300 -0.080 0.000 1.101 43 V CB -0.737 31.050 31.823 -0.059 0.000 0.693 43 V HN 0.799 nan 8.190 nan 0.000 0.479 44 R N -0.252 120.224 120.500 -0.040 0.000 2.334 44 R HA 0.256 4.602 4.340 0.010 0.000 0.216 44 R C 0.171 176.477 176.300 0.010 0.000 0.905 44 R CA -0.106 55.993 56.100 -0.002 0.000 1.064 44 R CB 0.208 30.520 30.300 0.019 0.000 1.046 44 R HN 0.515 nan 8.270 nan 0.000 0.508 45 Q N 0.813 120.615 119.800 0.003 0.000 2.368 45 Q HA 0.352 4.698 4.340 0.010 0.000 0.256 45 Q C -0.471 175.547 176.000 0.029 0.000 0.980 45 Q CA -0.318 55.500 55.803 0.024 0.000 0.887 45 Q CB 1.760 30.520 28.738 0.037 0.000 1.221 45 Q HN 0.144 nan 8.270 nan 0.000 0.458 46 A N 4.948 127.791 122.820 0.038 0.000 2.425 46 A HA 0.408 4.734 4.320 0.010 0.000 0.242 46 A C -1.982 175.642 177.584 0.066 0.000 1.077 46 A CA -0.874 51.191 52.037 0.047 0.000 0.781 46 A CB -0.425 18.609 19.000 0.057 0.000 1.020 46 A HN 0.419 nan 8.150 nan 0.000 0.494 47 P HA 0.173 nan 4.420 nan 0.000 0.265 47 P C -0.815 176.573 177.300 0.147 0.000 1.193 47 P CA 0.345 63.499 63.100 0.090 0.000 0.765 47 P CB 0.274 31.992 31.700 0.030 0.000 0.823 48 L N 3.711 125.015 121.223 0.136 0.000 2.326 48 L HA 0.417 4.763 4.340 0.010 0.000 0.278 48 L C 0.629 177.583 176.870 0.140 0.000 1.092 48 L CA -0.821 54.094 54.840 0.126 0.000 0.810 48 L CB 0.627 42.752 42.059 0.110 0.000 1.153 48 L HN 0.354 nan 8.230 nan 0.000 0.439 49 I N 3.059 123.679 120.570 0.082 0.000 2.392 49 I HA 0.432 4.608 4.170 0.010 0.000 0.295 49 I C -0.657 175.484 176.117 0.040 0.000 0.985 49 I CA -0.006 61.305 61.300 0.018 0.000 1.221 49 I CB 1.124 39.064 38.000 -0.101 0.000 1.366 49 I HN 0.252 nan 8.210 nan 0.000 0.467 50 I N 8.077 128.663 120.570 0.026 0.000 2.306 50 I HA 0.426 4.602 4.170 0.010 0.000 0.288 50 I C -2.196 173.933 176.117 0.020 0.000 1.036 50 I CA -2.221 59.112 61.300 0.054 0.000 1.221 50 I CB 0.286 38.295 38.000 0.014 0.000 1.385 50 I HN 0.493 nan 8.210 nan 0.000 0.472 51 P HA 0.326 nan 4.420 nan 0.000 0.271 51 P C -0.315 177.011 177.300 0.043 0.000 1.216 51 P CA -0.209 62.911 63.100 0.033 0.000 0.776 51 P CB 0.897 32.621 31.700 0.040 0.000 0.881 52 L N 1.688 122.935 121.223 0.039 0.000 2.331 52 L HA 0.469 4.816 4.340 0.010 0.000 0.268 52 L C 0.758 177.668 176.870 0.067 0.000 1.015 52 L CA -1.162 53.713 54.840 0.059 0.000 0.807 52 L CB 0.909 43.018 42.059 0.083 0.000 1.293 52 L HN 0.232 nan 8.230 nan 0.000 0.451 53 K N 0.053 120.501 120.400 0.079 0.000 2.237 53 K HA 0.263 4.589 4.320 0.010 0.000 0.270 53 K C 0.854 177.493 176.600 0.064 0.000 1.015 53 K CA 0.058 56.385 56.287 0.067 0.000 0.949 53 K CB 1.442 33.983 32.500 0.068 0.000 0.976 53 K HN 0.703 nan 8.250 nan 0.000 0.472 54 A N 1.814 124.664 122.820 0.050 0.000 1.940 54 A HA -0.223 4.103 4.320 0.010 0.000 0.221 54 A C 1.869 179.478 177.584 0.041 0.000 1.190 54 A CA 2.597 54.659 52.037 0.042 0.000 0.647 54 A CB -1.004 18.015 19.000 0.033 0.000 0.821 54 A HN 0.869 nan 8.150 nan 0.000 0.457 55 T N -2.880 111.699 114.554 0.041 0.000 3.188 55 T HA 0.315 4.671 4.350 0.010 0.000 0.250 55 T C 0.449 175.174 174.700 0.042 0.000 1.077 55 T CA 0.428 62.548 62.100 0.034 0.000 0.967 55 T CB -0.299 68.585 68.868 0.027 0.000 1.006 55 T HN 0.154 nan 8.240 nan 0.000 0.552 56 S N 2.024 117.765 115.700 0.068 0.000 2.531 56 S HA 0.455 4.932 4.470 0.010 0.000 0.279 56 S C 0.148 174.795 174.600 0.077 0.000 1.305 56 S CA -0.399 57.862 58.200 0.101 0.000 1.058 56 S CB 1.105 64.409 63.200 0.172 0.000 0.899 56 S HN 0.554 nan 8.310 nan 0.000 0.493 57 T N 3.365 117.916 114.554 -0.005 0.000 2.907 57 T HA 0.537 4.893 4.350 0.010 0.000 0.292 57 T C -2.821 171.594 174.700 -0.475 0.000 1.043 57 T CA -2.247 59.761 62.100 -0.154 0.000 1.003 57 T CB 0.917 69.704 68.868 -0.134 0.000 1.084 57 T HN 0.173 nan 8.240 nan 0.000 0.483 58 P HA 0.200 nan 4.420 nan 0.000 0.265 58 P C -1.391 175.416 177.300 -0.822 0.000 1.187 58 P CA -0.177 61.894 63.100 -1.714 0.000 0.766 58 P CB 0.461 31.323 31.700 -1.397 0.000 0.820 59 V N 2.678 122.226 119.914 -0.610 0.000 2.588 59 V HA 0.522 4.648 4.120 0.010 0.000 0.304 59 V C -0.773 175.304 176.094 -0.029 0.000 1.042 59 V CA -0.307 61.895 62.300 -0.164 0.000 0.877 59 V CB 1.984 33.814 31.823 0.011 0.000 0.996 59 V HN 0.462 nan 8.190 nan 0.000 0.425 60 S N 7.735 123.422 115.700 -0.021 0.000 2.667 60 S HA 0.592 5.068 4.470 0.010 0.000 0.304 60 S C -0.750 173.885 174.600 0.059 0.000 1.135 60 S CA -0.703 57.519 58.200 0.037 0.000 1.125 60 S CB 0.223 63.422 63.200 -0.001 0.000 0.996 60 S HN 0.597 nan 8.310 nan 0.000 0.474 61 I N 4.340 124.970 120.570 0.100 0.000 2.312 61 I HA 0.351 4.527 4.170 0.010 0.000 0.291 61 I C 0.481 176.663 176.117 0.108 0.000 1.031 61 I CA -0.840 60.519 61.300 0.099 0.000 1.293 61 I CB 0.645 38.715 38.000 0.117 0.000 1.403 61 I HN 0.439 nan 8.210 nan 0.000 0.484 62 K N 3.970 124.424 120.400 0.089 0.000 2.485 62 K HA -0.039 4.287 4.320 0.010 0.000 0.277 62 K C 0.199 176.870 176.600 0.119 0.000 0.990 62 K CA 0.074 56.414 56.287 0.089 0.000 0.994 62 K CB 0.138 32.679 32.500 0.068 0.000 0.906 62 K HN 0.415 nan 8.250 nan 0.000 0.488 63 Q N 2.603 122.472 119.800 0.115 0.000 2.295 63 Q HA 0.077 4.423 4.340 0.010 0.000 0.259 63 Q C -1.434 174.637 176.000 0.118 0.000 0.976 63 Q CA -0.135 55.752 55.803 0.139 0.000 0.923 63 Q CB 0.244 29.064 28.738 0.136 0.000 1.185 63 Q HN 0.485 nan 8.270 nan 0.000 0.410 64 Y N 6.300 126.633 120.300 0.055 0.000 2.465 64 Y HA 0.291 4.847 4.550 0.009 0.000 0.331 64 Y C -1.970 173.945 175.900 0.025 0.000 1.102 64 Y CA -2.149 55.971 58.100 0.035 0.000 1.358 64 Y CB 0.516 38.995 38.460 0.032 0.000 1.213 64 Y HN 0.666 nan 8.280 nan 0.000 0.525 65 P HA -0.102 nan 4.420 nan 0.000 0.259 65 P C -0.603 176.556 177.300 -0.235 0.000 1.163 65 P CA 0.629 63.481 63.100 -0.413 0.000 0.760 65 P CB 0.267 31.666 31.700 -0.502 0.000 0.762 66 M N 2.880 122.428 119.600 -0.086 0.000 2.404 66 M HA 0.301 4.787 4.480 0.010 0.000 0.338 66 M C 0.119 176.385 176.300 -0.057 0.000 1.150 66 M CA -0.600 54.688 55.300 -0.020 0.000 1.016 66 M CB 1.273 33.877 32.600 0.007 0.000 1.672 66 M HN 0.381 nan 8.290 nan 0.000 0.448 67 S N 2.766 118.434 115.700 -0.053 0.000 2.572 67 S HA 0.028 4.504 4.470 0.010 0.000 0.279 67 S C 0.784 175.344 174.600 -0.066 0.000 1.341 67 S CA -0.093 58.074 58.200 -0.055 0.000 1.043 67 S CB 0.903 64.074 63.200 -0.048 0.000 0.887 67 S HN 0.893 nan 8.310 nan 0.000 0.516 68 Q N 1.015 120.787 119.800 -0.046 0.000 2.234 68 Q HA -0.217 4.129 4.340 0.010 0.000 0.206 68 Q C 1.799 177.792 176.000 -0.013 0.000 0.980 68 Q CA 1.716 57.498 55.803 -0.035 0.000 0.869 68 Q CB -0.312 28.411 28.738 -0.025 0.000 0.912 68 Q HN 0.921 nan 8.270 nan 0.000 0.436 69 E N 1.041 121.234 120.200 -0.013 0.000 2.007 69 E HA -0.237 4.119 4.350 0.010 0.000 0.194 69 E C 2.061 178.644 176.600 -0.029 0.000 0.999 69 E CA 1.241 57.657 56.400 0.027 0.000 0.811 69 E CB -0.308 29.430 29.700 0.063 0.000 0.762 69 E HN 0.480 nan 8.360 nan 0.000 0.450 70 A N 1.365 124.012 122.820 -0.289 0.000 1.948 70 A HA -0.249 4.078 4.320 0.010 0.000 0.220 70 A C 2.210 179.691 177.584 -0.171 0.000 1.177 70 A CA 1.876 53.507 52.037 -0.676 0.000 0.636 70 A CB -0.646 17.878 19.000 -0.793 0.000 0.815 70 A HN 0.270 nan 8.150 nan 0.000 0.449 71 R N -1.028 119.448 120.500 -0.040 0.000 2.090 71 R HA -0.007 4.339 4.340 0.010 0.000 0.228 71 R C 2.010 178.427 176.300 0.195 0.000 1.110 71 R CA 0.974 57.140 56.100 0.111 0.000 0.973 71 R CB -0.237 30.066 30.300 0.005 0.000 0.869 71 R HN 0.435 nan 8.270 nan 0.000 0.440 72 L N 0.322 121.620 121.223 0.124 0.000 2.093 72 L HA -0.033 4.313 4.340 0.010 0.000 0.208 72 L C 2.043 179.031 176.870 0.197 0.000 1.085 72 L CA 2.189 57.120 54.840 0.151 0.000 0.755 72 L CB -1.306 40.818 42.059 0.109 0.000 0.904 72 L HN 0.398 nan 8.230 nan 0.000 0.435 73 G N -0.523 108.409 108.800 0.220 0.000 2.403 73 G HA2 -0.193 3.774 3.960 0.010 0.000 0.216 73 G HA3 -0.193 3.774 3.960 0.010 0.000 0.216 73 G C 1.662 176.720 174.900 0.263 0.000 1.154 73 G CA 0.523 45.783 45.100 0.265 0.000 0.784 73 G HN 0.411 nan 8.290 nan 0.000 0.538 74 I N 0.145 120.855 120.570 0.234 0.000 2.617 74 I HA -0.030 4.146 4.170 0.010 0.000 0.256 74 I C 2.579 178.813 176.117 0.195 0.000 1.167 74 I CA 0.648 62.055 61.300 0.178 0.000 1.469 74 I CB -0.059 38.035 38.000 0.157 0.000 1.098 74 I HN 0.132 nan 8.210 nan 0.000 0.436 75 K N 1.538 122.124 120.400 0.310 0.000 2.044 75 K HA -0.200 4.126 4.320 0.010 0.000 0.210 75 K C -0.608 176.090 176.600 0.164 0.000 1.049 75 K CA 1.932 58.407 56.287 0.314 0.000 0.927 75 K CB -0.805 31.906 32.500 0.353 0.000 0.713 75 K HN 0.171 nan 8.250 nan 0.000 0.443 76 P HA -0.111 nan 4.420 nan 0.000 0.217 76 P C 0.470 177.768 177.300 -0.004 0.000 1.150 76 P CA 1.388 64.530 63.100 0.070 0.000 0.832 76 P CB 0.013 31.743 31.700 0.050 0.000 0.787 77 H N -1.144 117.930 119.070 0.006 0.000 2.326 77 H HA -0.057 4.504 4.556 0.009 0.000 0.301 77 H C 1.906 177.192 175.328 -0.069 0.000 1.081 77 H CA 1.067 57.114 56.048 -0.003 0.000 1.334 77 H CB -0.931 28.844 29.762 0.022 0.000 1.385 77 H HN 0.003 nan 8.280 nan 0.000 0.504 78 I N 0.571 121.107 120.570 -0.056 0.000 2.179 78 I HA -0.232 3.944 4.170 0.010 0.000 0.242 78 I C 2.332 178.337 176.117 -0.185 0.000 1.088 78 I CA 1.255 62.391 61.300 -0.273 0.000 1.357 78 I CB -1.002 36.551 38.000 -0.745 0.000 1.051 78 I HN 0.283 nan 8.210 nan 0.000 0.409 79 Q N 1.136 120.878 119.800 -0.096 0.000 2.096 79 Q HA -0.215 4.131 4.340 0.010 0.000 0.204 79 Q C 2.399 178.370 176.000 -0.048 0.000 0.982 79 Q CA 1.780 57.559 55.803 -0.040 0.000 0.850 79 Q CB -0.339 28.408 28.738 0.015 0.000 0.901 79 Q HN 0.348 nan 8.270 nan 0.000 0.422 80 R N -0.956 119.516 120.500 -0.048 0.000 2.062 80 R HA -0.105 4.241 4.340 0.010 0.000 0.231 80 R C 1.902 178.175 176.300 -0.046 0.000 1.136 80 R CA 1.262 57.337 56.100 -0.041 0.000 0.948 80 R CB -0.304 29.968 30.300 -0.047 0.000 0.845 80 R HN 0.273 nan 8.270 nan 0.000 0.430 81 L N 1.275 122.466 121.223 -0.054 0.000 2.013 81 L HA -0.214 4.132 4.340 0.010 0.000 0.212 81 L C 2.412 179.205 176.870 -0.128 0.000 1.073 81 L CA 1.597 56.380 54.840 -0.094 0.000 0.753 81 L CB -1.247 40.733 42.059 -0.132 0.000 0.890 81 L HN 0.328 nan 8.230 nan 0.000 0.432 82 L N -0.732 120.409 121.223 -0.137 0.000 2.046 82 L HA -0.244 4.102 4.340 0.010 0.000 0.208 82 L C 2.265 179.089 176.870 -0.078 0.000 1.077 82 L CA 1.211 55.976 54.840 -0.124 0.000 0.747 82 L CB -0.511 41.481 42.059 -0.112 0.000 0.896 82 L HN 0.313 nan 8.230 nan 0.000 0.432 83 D N -0.614 119.752 120.400 -0.056 0.000 2.178 83 D HA -0.157 4.489 4.640 0.010 0.000 0.202 83 D C 2.162 178.441 176.300 -0.034 0.000 0.974 83 D CA 0.930 54.909 54.000 -0.036 0.000 0.841 83 D CB -0.013 40.773 40.800 -0.024 0.000 0.953 83 D HN 0.366 nan 8.370 nan 0.000 0.478 84 Q N -0.424 119.351 119.800 -0.041 0.000 2.451 84 Q HA 0.087 4.433 4.340 0.010 0.000 0.206 84 Q C 1.373 177.345 176.000 -0.045 0.000 0.947 84 Q CA 0.675 56.458 55.803 -0.034 0.000 0.937 84 Q CB 0.665 29.386 28.738 -0.028 0.000 1.025 84 Q HN 0.357 nan 8.270 nan 0.000 0.511 85 G N 1.116 109.878 108.800 -0.063 0.000 2.162 85 G HA2 -0.284 3.682 3.960 0.010 0.000 0.260 85 G HA3 -0.284 3.682 3.960 0.010 0.000 0.260 85 G C 0.870 175.721 174.900 -0.081 0.000 0.976 85 G CA 0.509 45.569 45.100 -0.065 0.000 0.655 85 G HN 0.419 nan 8.290 nan 0.000 0.533 86 I N -0.422 120.080 120.570 -0.113 0.000 2.617 86 I HA 0.173 4.349 4.170 0.010 0.000 0.256 86 I C 1.332 177.359 176.117 -0.150 0.000 1.167 86 I CA 0.892 62.106 61.300 -0.144 0.000 1.469 86 I CB -0.026 37.804 38.000 -0.283 0.000 1.098 86 I HN 0.134 nan 8.210 nan 0.000 0.436 87 L N 1.339 122.422 121.223 -0.233 0.000 2.346 87 L HA 0.519 4.865 4.340 0.010 0.000 0.276 87 L C -0.676 176.053 176.870 -0.233 0.000 1.006 87 L CA -0.704 53.926 54.840 -0.350 0.000 0.817 87 L CB 2.224 43.993 42.059 -0.482 0.000 1.272 87 L HN -0.154 nan 8.230 nan 0.000 0.421 88 V N 1.044 120.824 119.914 -0.224 0.000 3.007 88 V HA 0.689 4.815 4.120 0.010 0.000 0.311 88 V C -2.813 173.177 176.094 -0.173 0.000 1.120 88 V CA -2.489 59.718 62.300 -0.155 0.000 0.980 88 V CB 1.899 33.664 31.823 -0.096 0.000 1.033 88 V HN 0.472 nan 8.190 nan 0.000 0.429 89 P HA 0.570 nan 4.420 nan 0.000 0.272 89 P C -0.510 176.731 177.300 -0.097 0.000 1.230 89 P CA -0.016 63.014 63.100 -0.116 0.000 0.788 89 P CB 0.582 32.241 31.700 -0.068 0.000 0.949 90 C N -0.132 119.113 119.300 -0.093 0.000 3.231 90 C HA 0.493 4.959 4.460 0.010 0.000 0.343 90 C C -2.046 172.919 174.990 -0.041 0.000 1.349 90 C CA -0.630 58.354 59.018 -0.057 0.000 1.209 90 C CB 0.824 28.532 27.740 -0.053 0.000 1.475 90 C HN 0.562 nan 8.230 nan 0.000 0.460 91 Q N 1.655 121.447 119.800 -0.012 0.000 2.309 91 Q HA 0.693 5.039 4.340 0.010 0.000 0.270 91 Q C -0.804 175.214 176.000 0.031 0.000 1.023 91 Q CA 0.003 55.808 55.803 0.003 0.000 0.758 91 Q CB 2.015 30.753 28.738 0.001 0.000 1.247 91 Q HN 0.859 nan 8.270 nan 0.000 0.455 92 S N 1.910 117.642 115.700 0.052 0.000 2.541 92 S HA 0.510 4.986 4.470 0.010 0.000 0.280 92 S C -2.103 172.558 174.600 0.101 0.000 1.112 92 S CA -1.612 56.654 58.200 0.111 0.000 0.925 92 S CB 1.222 64.523 63.200 0.168 0.000 1.067 92 S HN 0.426 nan 8.310 nan 0.000 0.479 93 P HA 0.059 nan 4.420 nan 0.000 0.230 93 P C -0.430 176.799 177.300 -0.118 0.000 1.158 93 P CA 0.459 63.514 63.100 -0.074 0.000 0.769 93 P CB -0.010 31.585 31.700 -0.174 0.000 0.807 94 W N 1.020 122.312 121.300 -0.014 0.000 2.449 94 W HA 0.513 5.185 4.660 0.021 0.000 0.331 94 W C 0.295 176.829 176.519 0.025 0.000 1.119 94 W CA -0.150 57.189 57.345 -0.009 0.000 1.240 94 W CB 0.601 30.032 29.460 -0.050 0.000 1.251 94 W HN -0.152 nan 8.180 nan 0.000 0.576 95 N N 0.474 119.353 118.700 0.299 0.000 2.521 95 N HA 0.445 5.191 4.740 0.010 0.000 0.269 95 N C -1.483 174.175 175.510 0.247 0.000 1.079 95 N CA -0.425 52.772 53.050 0.245 0.000 0.980 95 N CB 1.261 39.850 38.487 0.170 0.000 1.667 95 N HN 0.328 nan 8.380 nan 0.000 0.498 96 T N 0.260 114.986 114.554 0.286 0.000 2.907 96 T HA 0.680 5.036 4.350 0.010 0.000 0.292 96 T C -2.970 171.887 174.700 0.261 0.000 1.043 96 T CA -1.983 60.270 62.100 0.256 0.000 1.003 96 T CB 1.951 70.977 68.868 0.264 0.000 1.084 96 T HN 0.148 nan 8.240 nan 0.000 0.483 97 P HA 0.356 nan 4.420 nan 0.000 0.271 97 P C -1.015 176.374 177.300 0.148 0.000 1.216 97 P CA -0.686 62.524 63.100 0.183 0.000 0.776 97 P CB 0.371 32.160 31.700 0.149 0.000 0.881 98 L N 4.412 125.722 121.223 0.145 0.000 2.282 98 L HA 0.381 4.727 4.340 0.010 0.000 0.288 98 L C -1.075 175.848 176.870 0.089 0.000 1.033 98 L CA -0.283 54.596 54.840 0.064 0.000 0.807 98 L CB 0.498 42.596 42.059 0.065 0.000 1.209 98 L HN 0.129 nan 8.230 nan 0.000 0.423 99 L N 6.429 127.687 121.223 0.058 0.000 2.329 99 L HA 0.568 4.914 4.340 0.010 0.000 0.279 99 L C -2.326 174.581 176.870 0.061 0.000 1.014 99 L CA -1.970 52.909 54.840 0.064 0.000 0.814 99 L CB 1.247 43.337 42.059 0.053 0.000 1.257 99 L HN 0.439 nan 8.230 nan 0.000 0.424 100 P HA 0.234 nan 4.420 nan 0.000 0.284 100 P C -0.418 177.013 177.300 0.218 0.000 1.343 100 P CA -0.246 62.916 63.100 0.104 0.000 0.826 100 P CB 0.939 32.578 31.700 -0.101 0.000 0.956 101 V N 5.415 125.436 119.914 0.179 0.000 2.439 101 V HA 0.218 4.344 4.120 0.010 0.000 0.282 101 V C 0.448 176.597 176.094 0.092 0.000 1.039 101 V CA -0.465 61.908 62.300 0.121 0.000 0.913 101 V CB 1.118 32.967 31.823 0.043 0.000 0.983 101 V HN 0.348 nan 8.190 nan 0.000 0.460 102 K N 5.344 125.766 120.400 0.036 0.000 2.258 102 K HA 0.570 4.897 4.320 0.010 0.000 0.284 102 K C -0.227 176.318 176.600 -0.091 0.000 1.051 102 K CA -0.379 55.842 56.287 -0.112 0.000 0.923 102 K CB 0.698 33.141 32.500 -0.094 0.000 1.046 102 K HN 0.818 nan 8.250 nan 0.000 0.474 103 K N 0.482 120.808 120.400 -0.123 0.000 2.499 103 K HA 0.527 4.853 4.320 0.010 0.000 0.277 103 K C -2.767 173.782 176.600 -0.085 0.000 1.025 103 K CA -2.263 53.976 56.287 -0.081 0.000 0.900 103 K CB 0.358 32.822 32.500 -0.059 0.000 1.494 103 K HN 0.015 nan 8.250 nan 0.000 0.442 104 P HA 0.033 nan 4.420 nan 0.000 0.227 104 P C -0.750 176.520 177.300 -0.049 0.000 1.036 104 P CA 1.267 64.338 63.100 -0.048 0.000 1.080 104 P CB -0.325 31.355 31.700 -0.034 0.000 1.046 105 G N 1.150 109.911 108.800 -0.066 0.000 2.163 105 G HA2 0.043 4.009 3.960 0.010 0.000 0.191 105 G HA3 0.043 4.009 3.960 0.010 0.000 0.191 105 G C 0.493 175.331 174.900 -0.104 0.000 1.517 105 G CA -0.468 44.596 45.100 -0.060 0.000 1.024 105 G HN 0.242 nan 8.290 nan 0.000 0.664 106 T N 1.521 116.029 114.554 -0.078 0.000 2.275 106 T HA -0.220 4.136 4.350 0.010 0.000 0.215 106 T C 1.862 176.481 174.700 -0.134 0.000 1.557 106 T CA 1.433 63.478 62.100 -0.091 0.000 1.287 106 T CB -0.196 68.652 68.868 -0.032 0.000 0.868 106 T HN 0.548 nan 8.240 nan 0.000 0.385 107 N N 2.374 121.055 118.700 -0.032 0.000 2.482 107 N HA -0.037 4.709 4.740 0.010 0.000 0.220 107 N C -0.532 175.011 175.510 0.055 0.000 1.255 107 N CA 0.113 53.191 53.050 0.047 0.000 0.850 107 N CB -0.403 38.145 38.487 0.103 0.000 1.127 107 N HN 0.352 nan 8.380 nan 0.000 0.475 108 D N 0.069 120.429 120.400 -0.066 0.000 2.772 108 D HA 0.055 4.701 4.640 0.010 0.000 0.273 108 D C -0.739 175.509 176.300 -0.087 0.000 1.233 108 D CA -0.407 53.586 54.000 -0.012 0.000 0.984 108 D CB -0.380 40.414 40.800 -0.011 0.000 1.000 108 D HN 0.031 nan 8.370 nan 0.000 0.514 109 Y N 0.922 121.226 120.300 0.006 0.000 2.346 109 Y HA 0.258 4.814 4.550 0.009 0.000 0.330 109 Y C 1.126 176.937 175.900 -0.148 0.000 1.178 109 Y CA -0.101 57.979 58.100 -0.033 0.000 1.331 109 Y CB 0.789 39.255 38.460 0.009 0.000 1.253 109 Y HN 0.087 nan 8.280 nan 0.000 0.529 110 R N 4.624 125.130 120.500 0.011 0.000 2.445 110 R HA 0.460 4.806 4.340 0.010 0.000 0.308 110 R C -3.050 173.208 176.300 -0.070 0.000 0.961 110 R CA -2.144 53.856 56.100 -0.168 0.000 0.862 110 R CB 1.251 31.481 30.300 -0.118 0.000 1.144 110 R HN 0.307 nan 8.270 nan 0.000 0.447 111 P HA 0.100 nan 4.420 nan 0.000 0.276 111 P C -1.242 176.048 177.300 -0.016 0.000 1.264 111 P CA -0.235 62.838 63.100 -0.045 0.000 0.769 111 P CB 1.145 32.809 31.700 -0.059 0.000 0.840 112 V N 4.607 124.516 119.914 -0.009 0.000 2.483 112 V HA 0.306 4.432 4.120 0.010 0.000 0.297 112 V C 0.066 176.159 176.094 -0.003 0.000 1.027 112 V CA -0.572 61.727 62.300 -0.003 0.000 0.855 112 V CB 1.704 33.531 31.823 0.006 0.000 0.995 112 V HN 0.444 nan 8.190 nan 0.000 0.424 113 Q N 2.541 122.340 119.800 -0.002 0.000 2.243 113 Q HA 0.334 4.680 4.340 0.010 0.000 0.252 113 Q C -0.839 175.197 176.000 0.059 0.000 0.909 113 Q CA -0.571 55.246 55.803 0.023 0.000 0.922 113 Q CB 1.438 30.209 28.738 0.054 0.000 1.215 113 Q HN 0.796 nan 8.270 nan 0.000 0.427 114 D N 4.347 124.799 120.400 0.087 0.000 2.479 114 D HA 0.139 4.785 4.640 0.010 0.000 0.218 114 D C -0.068 176.310 176.300 0.130 0.000 1.131 114 D CA -0.068 53.987 54.000 0.092 0.000 0.916 114 D CB 0.322 41.172 40.800 0.083 0.000 1.022 114 D HN 0.615 nan 8.370 nan 0.000 0.515 115 L N 3.255 124.562 121.223 0.140 0.000 2.629 115 L HA 0.225 4.571 4.340 0.010 0.000 0.230 115 L C 2.177 179.151 176.870 0.173 0.000 1.151 115 L CA -0.176 54.780 54.840 0.193 0.000 0.924 115 L CB -0.003 42.201 42.059 0.241 0.000 1.137 115 L HN 0.279 nan 8.230 nan 0.000 0.457 116 R N 0.137 120.714 120.500 0.127 0.000 2.103 116 R HA -0.169 4.177 4.340 0.010 0.000 0.242 116 R C 1.821 178.193 176.300 0.120 0.000 1.142 116 R CA 1.200 57.364 56.100 0.107 0.000 0.960 116 R CB -0.048 30.297 30.300 0.075 0.000 0.858 116 R HN 0.306 nan 8.270 nan 0.000 0.439 117 E N 0.123 120.403 120.200 0.134 0.000 2.204 117 E HA -0.097 4.259 4.350 0.010 0.000 0.194 117 E C 2.052 178.764 176.600 0.187 0.000 0.989 117 E CA 0.776 57.263 56.400 0.144 0.000 0.824 117 E CB 0.034 29.820 29.700 0.142 0.000 0.756 117 E HN 0.161 nan 8.360 nan 0.000 0.477 118 V N 2.011 122.041 119.914 0.194 0.000 2.407 118 V HA -0.173 3.953 4.120 0.010 0.000 0.245 118 V C 1.870 178.067 176.094 0.171 0.000 1.041 118 V CA 1.249 63.646 62.300 0.162 0.000 1.040 118 V CB -0.416 31.450 31.823 0.072 0.000 0.671 118 V HN 0.175 nan 8.190 nan 0.000 0.455 119 N N 1.344 120.170 118.700 0.211 0.000 2.149 119 N HA -0.184 4.562 4.740 0.010 0.000 0.188 119 N C 1.756 177.344 175.510 0.130 0.000 1.019 119 N CA 1.582 54.754 53.050 0.203 0.000 0.857 119 N CB -0.384 38.192 38.487 0.147 0.000 0.997 119 N HN 0.646 nan 8.380 nan 0.000 0.426 120 K N 0.577 121.044 120.400 0.113 0.000 2.504 120 K HA 0.043 4.369 4.320 0.010 0.000 0.195 120 K C 1.148 177.808 176.600 0.100 0.000 1.036 120 K CA 0.738 57.078 56.287 0.087 0.000 0.984 120 K CB 0.144 32.690 32.500 0.076 0.000 0.788 120 K HN 0.114 nan 8.250 nan 0.000 0.488 121 R N 0.792 121.372 120.500 0.133 0.000 2.365 121 R HA 0.207 4.553 4.340 0.010 0.000 0.223 121 R C -0.122 176.254 176.300 0.127 0.000 0.899 121 R CA -0.216 55.974 56.100 0.150 0.000 1.059 121 R CB 0.893 31.341 30.300 0.247 0.000 1.086 121 R HN -0.072 nan 8.270 nan 0.000 0.522 122 V N 1.846 121.832 119.914 0.121 0.000 2.567 122 V HA 0.061 4.187 4.120 0.010 0.000 0.289 122 V C 0.385 176.534 176.094 0.093 0.000 1.049 122 V CA -0.743 61.631 62.300 0.123 0.000 0.969 122 V CB 1.635 33.611 31.823 0.256 0.000 0.995 122 V HN 0.171 nan 8.190 nan 0.000 0.471 123 E N 3.206 123.454 120.200 0.079 0.000 2.414 123 E HA 0.013 4.369 4.350 0.010 0.000 0.263 123 E C -0.583 176.025 176.600 0.012 0.000 1.000 123 E CA -0.430 56.002 56.400 0.052 0.000 0.914 123 E CB 0.531 30.264 29.700 0.054 0.000 0.948 123 E HN 0.629 nan 8.360 nan 0.000 0.444 124 D N 3.201 123.585 120.400 -0.027 0.000 2.329 124 D HA 0.264 4.910 4.640 0.010 0.000 0.246 124 D C 0.274 176.452 176.300 -0.204 0.000 1.111 124 D CA -0.047 53.867 54.000 -0.142 0.000 0.941 124 D CB 0.880 41.569 40.800 -0.186 0.000 1.169 124 D HN 0.414 nan 8.370 nan 0.000 0.441 125 I N -1.465 118.916 120.570 -0.314 0.000 2.646 125 I HA 0.426 4.603 4.170 0.010 0.000 0.299 125 I C -0.987 174.851 176.117 -0.464 0.000 1.036 125 I CA -0.946 60.198 61.300 -0.260 0.000 1.074 125 I CB 1.819 39.740 38.000 -0.131 0.000 1.258 125 I HN 0.155 nan 8.210 nan 0.000 0.430 126 H N 3.756 122.806 119.070 -0.033 0.000 2.718 126 H HA 0.513 5.076 4.556 0.011 0.000 0.295 126 H C -2.190 173.118 175.328 -0.034 0.000 1.051 126 H CA -1.319 54.710 56.048 -0.032 0.000 1.260 126 H CB 0.472 30.220 29.762 -0.023 0.000 1.403 126 H HN 0.499 nan 8.280 nan 0.000 0.488 127 P HA 0.028 nan 4.420 nan 0.000 0.276 127 P C 0.330 177.633 177.300 0.005 0.000 1.264 127 P CA 0.039 63.135 63.100 -0.006 0.000 0.815 127 P CB 0.664 32.347 31.700 -0.029 0.000 1.121 128 T N -2.349 112.190 114.554 -0.026 0.000 3.403 128 T HA 0.139 4.495 4.350 0.010 0.000 0.308 128 T C -0.117 174.542 174.700 -0.068 0.000 0.952 128 T CA -0.292 61.784 62.100 -0.040 0.000 0.970 128 T CB -0.253 68.583 68.868 -0.054 0.000 1.189 128 T HN 0.341 nan 8.240 nan 0.000 0.528 129 V N 1.158 121.042 119.914 -0.050 0.000 2.409 129 V HA 0.254 4.380 4.120 0.010 0.000 0.270 129 V C -1.377 174.725 176.094 0.014 0.000 1.019 129 V CA -1.230 61.049 62.300 -0.035 0.000 1.066 129 V CB 0.320 32.154 31.823 0.018 0.000 1.021 129 V HN -0.004 nan 8.190 nan 0.000 0.476 130 P HA -0.133 nan 4.420 nan 0.000 0.222 130 P C 0.717 178.077 177.300 0.099 0.000 1.142 130 P CA 1.213 64.339 63.100 0.043 0.000 0.788 130 P CB -0.280 31.439 31.700 0.032 0.000 0.767 131 N N -1.454 117.339 118.700 0.155 0.000 2.522 131 N HA -0.119 4.627 4.740 0.010 0.000 0.281 131 N C -1.940 173.723 175.510 0.255 0.000 1.267 131 N CA -0.012 53.190 53.050 0.254 0.000 0.675 131 N CB -0.447 38.161 38.487 0.203 0.000 0.890 131 N HN 0.012 nan 8.380 nan 0.000 0.542 132 P HA -0.157 nan 4.420 nan 0.000 0.220 132 P C 1.195 178.591 177.300 0.161 0.000 1.144 132 P CA 0.932 64.172 63.100 0.234 0.000 0.800 132 P CB -0.122 31.757 31.700 0.299 0.000 0.772 133 Y N 0.338 120.627 120.300 -0.020 0.000 2.256 133 Y HA -0.187 4.368 4.550 0.009 0.000 0.288 133 Y C 1.784 177.671 175.900 -0.021 0.000 1.155 133 Y CA 1.577 59.585 58.100 -0.153 0.000 1.203 133 Y CB -0.345 37.903 38.460 -0.355 0.000 0.980 133 Y HN 0.031 nan 8.280 nan 0.000 0.530 134 N N -1.745 117.083 118.700 0.214 0.000 2.460 134 N HA -0.003 4.743 4.740 0.010 0.000 0.193 134 N C 1.182 176.738 175.510 0.077 0.000 1.080 134 N CA 0.125 53.251 53.050 0.127 0.000 0.869 134 N CB -0.024 38.527 38.487 0.106 0.000 1.201 134 N HN 0.204 nan 8.380 nan 0.000 0.457 135 L N 2.562 123.844 121.223 0.099 0.000 2.645 135 L HA 0.136 4.482 4.340 0.010 0.000 0.235 135 L C 1.462 178.374 176.870 0.071 0.000 1.150 135 L CA 0.367 55.255 54.840 0.080 0.000 0.911 135 L CB -0.651 41.469 42.059 0.101 0.000 1.077 135 L HN 0.134 nan 8.230 nan 0.000 0.438 136 L N -0.054 121.204 121.223 0.057 0.000 2.291 136 L HA -0.085 4.261 4.340 0.010 0.000 0.214 136 L C 2.235 179.106 176.870 0.001 0.000 1.120 136 L CA 1.520 56.386 54.840 0.042 0.000 0.799 136 L CB -0.433 41.630 42.059 0.006 0.000 0.925 136 L HN 0.446 nan 8.230 nan 0.000 0.446 137 S N -1.226 114.469 115.700 -0.008 0.000 2.515 137 S HA -0.016 4.460 4.470 0.010 0.000 0.231 137 S C 1.638 176.237 174.600 -0.002 0.000 0.987 137 S CA 0.454 58.643 58.200 -0.018 0.000 0.936 137 S CB -0.686 62.502 63.200 -0.020 0.000 0.766 137 S HN 0.471 nan 8.310 nan 0.000 0.528 138 G N 1.136 109.942 108.800 0.010 0.000 3.379 138 G HA2 0.361 4.327 3.960 0.010 0.000 0.253 138 G HA3 0.361 4.327 3.960 0.010 0.000 0.253 138 G C 0.039 174.934 174.900 -0.008 0.000 1.262 138 G CA -0.290 44.814 45.100 0.007 0.000 0.959 138 G HN 0.479 nan 8.290 nan 0.000 0.524 139 L N 2.182 123.404 121.223 -0.002 0.000 2.366 139 L HA 0.417 4.763 4.340 0.010 0.000 0.266 139 L C -2.137 174.753 176.870 0.033 0.000 1.010 139 L CA -1.683 53.158 54.840 0.002 0.000 0.879 139 L CB 1.474 43.548 42.059 0.025 0.000 1.228 139 L HN -0.033 nan 8.230 nan 0.000 0.439 140 P HA 0.265 nan 4.420 nan 0.000 0.270 140 P C -2.422 174.955 177.300 0.129 0.000 1.223 140 P CA -1.062 62.082 63.100 0.073 0.000 0.785 140 P CB 0.280 32.029 31.700 0.081 0.000 0.923 141 P HA -0.035 nan 4.420 nan 0.000 0.234 141 P C 1.740 179.097 177.300 0.095 0.000 1.167 141 P CA 0.860 64.014 63.100 0.089 0.000 0.763 141 P CB -0.042 31.688 31.700 0.050 0.000 0.835 142 S N -1.240 114.550 115.700 0.150 0.000 2.419 142 S HA -0.129 4.347 4.470 0.010 0.000 0.233 142 S C 0.496 175.138 174.600 0.070 0.000 1.016 142 S CA 0.938 59.220 58.200 0.136 0.000 0.974 142 S CB -0.776 62.552 63.200 0.213 0.000 0.786 142 S HN 0.239 nan 8.310 nan 0.000 0.492 143 H N 0.915 120.000 119.070 0.025 0.000 2.673 143 H HA 0.464 5.026 4.556 0.010 0.000 0.293 143 H C 0.305 175.536 175.328 -0.161 0.000 1.065 143 H CA -0.343 55.702 56.048 -0.005 0.000 1.236 143 H CB 0.987 30.770 29.762 0.035 0.000 1.389 143 H HN 0.288 nan 8.280 nan 0.000 0.481 144 Q N 1.827 121.491 119.800 -0.226 0.000 2.217 144 Q HA 0.125 4.471 4.340 0.010 0.000 0.217 144 Q C -0.525 174.824 176.000 -1.086 0.000 0.844 144 Q CA -0.121 55.318 55.803 -0.607 0.000 0.957 144 Q CB 0.878 29.356 28.738 -0.434 0.000 1.127 144 Q HN 0.542 nan 8.270 nan 0.000 0.503 145 W N 0.745 121.652 121.300 -0.655 0.000 2.314 145 W HA 0.419 5.085 4.660 0.009 0.000 0.310 145 W C -0.638 175.554 176.519 -0.545 0.000 1.075 145 W CA -0.624 56.438 57.345 -0.473 0.000 1.253 145 W CB 0.466 29.798 29.460 -0.213 0.000 1.238 145 W HN -0.044 nan 8.180 nan 0.000 0.440 146 Y N 1.172 121.543 120.300 0.118 0.000 2.549 146 Y HA 0.734 5.290 4.550 0.010 0.000 0.339 146 Y C 0.364 176.264 175.900 0.000 0.000 1.053 146 Y CA -1.637 56.481 58.100 0.030 0.000 1.105 146 Y CB 1.986 40.422 38.460 -0.041 0.000 1.258 146 Y HN 0.056 nan 8.280 nan 0.000 0.478 147 T N 1.740 116.369 114.554 0.126 0.000 3.143 147 T HA 0.465 4.821 4.350 0.010 0.000 0.312 147 T C -1.446 173.220 174.700 -0.056 0.000 0.986 147 T CA -0.566 61.527 62.100 -0.012 0.000 1.024 147 T CB 0.815 69.629 68.868 -0.088 0.000 1.030 147 T HN 0.342 nan 8.240 nan 0.000 0.448 148 V N 5.687 125.568 119.914 -0.054 0.000 2.398 148 V HA 0.642 4.768 4.120 0.010 0.000 0.286 148 V C -0.409 175.670 176.094 -0.025 0.000 1.026 148 V CA -0.660 61.604 62.300 -0.061 0.000 0.868 148 V CB 1.442 33.257 31.823 -0.013 0.000 0.982 148 V HN 0.696 nan 8.190 nan 0.000 0.443 149 L N 4.803 126.010 121.223 -0.027 0.000 2.388 149 L HA 0.691 5.037 4.340 0.010 0.000 0.264 149 L C -1.121 175.752 176.870 0.004 0.000 0.998 149 L CA -0.682 54.149 54.840 -0.014 0.000 0.817 149 L CB 2.571 44.571 42.059 -0.098 0.000 1.338 149 L HN 0.717 nan 8.230 nan 0.000 0.414 150 D N 2.929 123.333 120.400 0.007 0.000 2.629 150 D HA 0.378 5.024 4.640 0.010 0.000 0.250 150 D C -0.813 175.461 176.300 -0.044 0.000 1.126 150 D CA -0.529 53.459 54.000 -0.020 0.000 0.852 150 D CB 2.174 42.959 40.800 -0.026 0.000 1.335 150 D HN 0.307 nan 8.370 nan 0.000 0.518 151 L N 1.175 122.346 121.223 -0.088 0.000 2.367 151 L HA 0.213 4.559 4.340 0.010 0.000 0.275 151 L C 0.653 177.441 176.870 -0.138 0.000 1.129 151 L CA -0.589 54.197 54.840 -0.089 0.000 0.839 151 L CB 0.571 42.581 42.059 -0.081 0.000 1.133 151 L HN 0.281 nan 8.230 nan 0.000 0.453 152 K N 2.899 123.257 120.400 -0.070 0.000 2.249 152 K HA 0.076 4.403 4.320 0.010 0.000 0.280 152 K C -0.092 176.435 176.600 -0.121 0.000 1.033 152 K CA -0.080 56.156 56.287 -0.085 0.000 0.946 152 K CB 0.456 32.956 32.500 -0.000 0.000 1.005 152 K HN 0.499 nan 8.250 nan 0.000 0.469 153 D N 3.099 123.365 120.400 -0.223 0.000 2.686 153 D HA -0.245 4.401 4.640 0.010 0.000 0.235 153 D C 0.594 176.736 176.300 -0.264 0.000 1.160 153 D CA 0.963 54.792 54.000 -0.286 0.000 0.645 153 D CB -0.994 39.793 40.800 -0.021 0.000 1.039 153 D HN 0.647 nan 8.370 nan 0.000 0.423 154 A N 0.050 122.580 122.820 -0.483 0.000 1.859 154 A HA -0.243 4.083 4.320 0.010 0.000 0.217 154 A C 1.918 179.385 177.584 -0.194 0.000 1.198 154 A CA 1.549 53.243 52.037 -0.572 0.000 0.629 154 A CB -0.570 17.574 19.000 -1.427 0.000 0.830 154 A HN 0.291 nan 8.150 nan 0.000 0.446 155 F N -0.713 118.996 119.950 -0.401 0.000 2.115 155 F HA -0.179 4.351 4.527 0.004 0.000 0.300 155 F C 2.085 177.958 175.800 0.122 0.000 1.092 155 F CA 0.580 58.502 58.000 -0.131 0.000 1.245 155 F CB -1.613 37.215 39.000 -0.287 0.000 0.995 155 F HN 0.222 nan 8.300 nan 0.000 0.481 156 F N -0.721 119.322 119.950 0.155 0.000 2.494 156 F HA -0.143 4.386 4.527 0.003 0.000 0.298 156 F C 2.432 178.309 175.800 0.128 0.000 1.106 156 F CA -0.086 57.983 58.000 0.116 0.000 1.452 156 F CB -1.794 37.256 39.000 0.083 0.000 1.085 156 F HN 0.029 nan 8.300 nan 0.000 0.569 157 C N -0.202 119.308 119.300 0.350 0.000 2.481 157 C HA 0.074 4.540 4.460 0.010 0.000 0.275 157 C C 1.398 176.514 174.990 0.210 0.000 1.419 157 C CA -0.157 59.010 59.018 0.248 0.000 1.773 157 C CB -1.261 26.654 27.740 0.292 0.000 1.862 157 C HN 0.008 nan 8.230 nan 0.000 0.530 158 L N 1.639 123.033 121.223 0.285 0.000 2.276 158 L HA 0.350 4.696 4.340 0.010 0.000 0.286 158 L C 0.290 177.253 176.870 0.156 0.000 1.061 158 L CA -0.119 54.846 54.840 0.209 0.000 0.807 158 L CB 0.498 42.704 42.059 0.246 0.000 1.177 158 L HN 0.221 nan 8.230 nan 0.000 0.429 159 R N 2.926 123.488 120.500 0.104 0.000 2.531 159 R HA 0.515 4.861 4.340 0.010 0.000 0.273 159 R C -0.692 175.661 176.300 0.088 0.000 1.070 159 R CA -0.558 55.591 56.100 0.082 0.000 1.112 159 R CB 1.024 31.351 30.300 0.045 0.000 1.049 159 R HN 0.495 nan 8.270 nan 0.000 0.508 160 L N 2.035 123.310 121.223 0.087 0.000 2.307 160 L HA 0.265 4.611 4.340 0.010 0.000 0.284 160 L C 0.006 176.944 176.870 0.114 0.000 1.023 160 L CA -0.729 54.176 54.840 0.109 0.000 0.810 160 L CB 1.337 43.467 42.059 0.119 0.000 1.231 160 L HN 0.634 nan 8.230 nan 0.000 0.423 161 H N 5.319 124.418 119.070 0.049 0.000 2.815 161 H HA 0.043 4.616 4.556 0.028 0.000 0.350 161 H C -1.716 173.632 175.328 0.033 0.000 1.080 161 H CA -0.683 55.387 56.048 0.036 0.000 1.433 161 H CB 1.241 31.021 29.762 0.030 0.000 1.432 161 H HN 0.340 nan 8.280 nan 0.000 0.592 162 P HA -0.224 nan 4.420 nan 0.000 0.217 162 P C 1.336 178.746 177.300 0.184 0.000 1.148 162 P CA 2.236 65.386 63.100 0.084 0.000 0.834 162 P CB 0.027 31.722 31.700 -0.007 0.000 0.783 163 T N -5.022 109.754 114.554 0.369 0.000 2.995 163 T HA -0.010 4.346 4.350 0.010 0.000 0.269 163 T C 1.628 176.356 174.700 0.048 0.000 1.091 163 T CA 1.336 63.527 62.100 0.151 0.000 1.128 163 T CB -0.842 68.050 68.868 0.040 0.000 0.891 163 T HN -0.047 nan 8.240 nan 0.000 0.492 164 S N 0.617 116.354 115.700 0.061 0.000 2.540 164 S HA 0.205 4.681 4.470 0.010 0.000 0.218 164 S C 1.837 176.410 174.600 -0.044 0.000 0.977 164 S CA -0.356 57.819 58.200 -0.042 0.000 0.918 164 S CB 0.043 63.246 63.200 0.005 0.000 0.806 164 S HN 0.559 nan 8.310 nan 0.000 0.496 165 Q N 1.364 121.194 119.800 0.050 0.000 2.079 165 Q HA -0.029 4.318 4.340 0.010 0.000 0.200 165 Q C -0.904 175.107 176.000 0.018 0.000 0.974 165 Q CA 1.297 57.165 55.803 0.109 0.000 0.840 165 Q CB -1.119 27.681 28.738 0.103 0.000 0.898 165 Q HN 0.380 nan 8.270 nan 0.000 0.430 166 P HA -0.179 nan 4.420 nan 0.000 0.218 166 P C 0.842 177.988 177.300 -0.256 0.000 1.146 166 P CA 1.123 64.196 63.100 -0.044 0.000 0.813 166 P CB -0.074 31.657 31.700 0.051 0.000 0.778 167 L N -2.830 117.963 121.223 -0.718 0.000 2.127 167 L HA -0.144 4.202 4.340 0.010 0.000 0.211 167 L C 1.333 177.604 176.870 -0.999 0.000 1.089 167 L CA 1.413 55.398 54.840 -1.426 0.000 0.757 167 L CB -0.858 40.112 42.059 -1.815 0.000 0.899 167 L HN -0.019 nan 8.230 nan 0.000 0.434 168 F N 0.053 119.941 119.950 -0.105 0.000 2.639 168 F HA 0.372 4.901 4.527 0.004 0.000 0.300 168 F C 1.293 177.290 175.800 0.328 0.000 1.109 168 F CA -0.824 57.257 58.000 0.136 0.000 1.335 168 F CB -0.679 38.454 39.000 0.221 0.000 1.014 168 F HN -0.141 nan 8.300 nan 0.000 0.537 169 A N 1.141 124.129 122.820 0.281 0.000 2.466 169 A HA 0.484 4.810 4.320 0.010 0.000 0.238 169 A C -0.367 177.425 177.584 0.345 0.000 1.074 169 A CA 0.130 52.289 52.037 0.204 0.000 0.774 169 A CB -0.169 18.890 19.000 0.098 0.000 1.015 169 A HN 0.372 nan 8.150 nan 0.000 0.498 170 F N -0.919 119.112 119.950 0.136 0.000 2.685 170 F HA 0.686 5.216 4.527 0.005 0.000 0.315 170 F C -0.399 175.482 175.800 0.135 0.000 1.126 170 F CA -1.099 56.993 58.000 0.153 0.000 0.950 170 F CB 1.127 40.236 39.000 0.182 0.000 1.360 170 F HN 0.746 nan 8.300 nan 0.000 0.469 171 E N 1.487 121.870 120.200 0.305 0.000 2.242 171 E HA 0.344 4.701 4.350 0.010 0.000 0.275 171 E C -1.777 175.043 176.600 0.366 0.000 1.002 171 E CA -0.707 55.802 56.400 0.180 0.000 0.841 171 E CB 2.592 32.374 29.700 0.137 0.000 1.109 171 E HN 0.829 nan 8.360 nan 0.000 0.394 172 W N 3.502 124.791 121.300 -0.018 0.000 3.132 172 W HA 0.337 5.006 4.660 0.015 0.000 0.337 172 W C -1.568 174.945 176.519 -0.011 0.000 1.082 172 W CA -0.692 56.668 57.345 0.025 0.000 1.242 172 W CB 1.688 31.149 29.460 0.001 0.000 1.354 172 W HN 0.635 nan 8.180 nan 0.000 0.461 173 R N 4.294 124.400 120.500 -0.658 0.000 2.513 173 R HA 0.303 4.649 4.340 0.010 0.000 0.301 173 R C -1.305 174.558 176.300 -0.728 0.000 0.968 173 R CA -0.712 55.079 56.100 -0.515 0.000 0.872 173 R CB 2.356 32.483 30.300 -0.288 0.000 1.177 173 R HN 0.352 nan 8.270 nan 0.000 0.444 174 D N 4.127 124.244 120.400 -0.470 0.000 2.319 174 D HA 0.185 4.831 4.640 0.010 0.000 0.237 174 D C -2.184 174.032 176.300 -0.140 0.000 1.353 174 D CA -1.664 52.141 54.000 -0.325 0.000 0.992 174 D CB 2.307 42.956 40.800 -0.251 0.000 1.368 174 D HN 0.065 nan 8.370 nan 0.000 0.564 175 P HA -0.139 nan 4.420 nan 0.000 0.210 175 P C 0.698 177.976 177.300 -0.035 0.000 1.185 175 P CA 1.215 64.274 63.100 -0.068 0.000 0.924 175 P CB 0.174 31.834 31.700 -0.066 0.000 0.786 176 E N -0.358 119.826 120.200 -0.027 0.000 2.528 176 E HA -0.018 4.339 4.350 0.010 0.000 0.237 176 E C 0.921 177.532 176.600 0.018 0.000 1.408 176 E CA 0.238 56.636 56.400 -0.004 0.000 1.571 176 E CB -0.816 28.883 29.700 -0.001 0.000 1.395 176 E HN 0.355 nan 8.360 nan 0.000 0.438 177 M N -1.338 118.277 119.600 0.025 0.000 2.069 177 M HA 0.251 4.737 4.480 0.010 0.000 0.208 177 M C 0.905 177.238 176.300 0.054 0.000 1.459 177 M CA 1.106 56.444 55.300 0.063 0.000 0.992 177 M CB 0.870 33.544 32.600 0.123 0.000 1.566 177 M HN 0.303 nan 8.290 nan 0.000 0.571 178 G N 1.414 110.237 108.800 0.038 0.000 4.241 178 G HA2 0.015 3.981 3.960 0.010 0.000 0.193 178 G HA3 0.015 3.981 3.960 0.010 0.000 0.193 178 G C 0.095 175.009 174.900 0.022 0.000 1.789 178 G CA 0.003 45.120 45.100 0.028 0.000 1.025 178 G HN 0.520 nan 8.290 nan 0.000 0.346 179 I N -0.518 120.081 120.570 0.049 0.000 3.244 179 I HA 0.820 4.996 4.170 0.010 0.000 0.314 179 I C 0.154 176.276 176.117 0.009 0.000 1.043 179 I CA -0.319 61.005 61.300 0.040 0.000 1.099 179 I CB 1.858 39.905 38.000 0.077 0.000 1.449 179 I HN 0.538 nan 8.210 nan 0.000 0.625 180 S N 1.105 116.802 115.700 -0.005 0.000 2.288 180 S HA 0.598 5.074 4.470 0.010 0.000 0.258 180 S C -0.513 174.067 174.600 -0.034 0.000 0.919 180 S CA 0.131 58.301 58.200 -0.049 0.000 1.010 180 S CB 0.203 63.362 63.200 -0.067 0.000 1.231 180 S HN 1.622 nan 8.310 nan 0.000 0.403 181 G N 4.112 112.897 108.800 -0.025 0.000 2.251 181 G HA2 0.151 4.117 3.960 0.010 0.000 0.058 181 G HA3 0.151 4.117 3.960 0.010 0.000 0.058 181 G C -1.495 173.392 174.900 -0.022 0.000 0.922 181 G CA -0.470 44.617 45.100 -0.022 0.000 1.133 181 G HN 0.721 nan 8.290 nan 0.000 0.410 182 Q N 0.028 119.792 119.800 -0.059 0.000 2.345 182 Q HA 0.785 5.131 4.340 0.010 0.000 0.268 182 Q C -0.962 174.891 176.000 -0.246 0.000 1.054 182 Q CA -0.550 55.171 55.803 -0.138 0.000 0.835 182 Q CB 2.630 31.316 28.738 -0.087 0.000 1.339 182 Q HN 0.466 nan 8.270 nan 0.000 0.447 183 L N 0.254 121.158 121.223 -0.532 0.000 2.354 183 L HA 0.756 5.102 4.340 0.010 0.000 0.264 183 L C -0.312 176.123 176.870 -0.724 0.000 1.008 183 L CA -0.653 53.800 54.840 -0.645 0.000 0.819 183 L CB 2.523 44.055 42.059 -0.878 0.000 1.339 183 L HN 0.571 nan 8.230 nan 0.000 0.420 184 T N -0.720 113.561 114.554 -0.454 0.000 2.816 184 T HA 0.537 4.893 4.350 0.010 0.000 0.299 184 T C -1.934 172.609 174.700 -0.261 0.000 1.230 184 T CA -0.414 61.543 62.100 -0.239 0.000 1.007 184 T CB 1.006 69.874 68.868 -0.000 0.000 1.289 184 T HN 0.371 nan 8.240 nan 0.000 0.508 185 W N 1.332 122.701 121.300 0.115 0.000 2.316 185 W HA 0.422 5.078 4.660 -0.007 0.000 0.321 185 W C 1.545 178.067 176.519 0.005 0.000 1.203 185 W CA -0.352 57.013 57.345 0.033 0.000 1.214 185 W CB 0.752 30.219 29.460 0.012 0.000 1.169 185 W HN 0.761 nan 8.180 nan 0.000 0.561 186 T N -1.440 113.217 114.554 0.172 0.000 3.054 186 T HA 0.316 4.673 4.350 0.010 0.000 0.255 186 T C 0.536 175.298 174.700 0.104 0.000 1.035 186 T CA -0.249 61.909 62.100 0.096 0.000 0.941 186 T CB 0.076 68.959 68.868 0.025 0.000 1.026 186 T HN 0.175 nan 8.240 nan 0.000 0.533 187 R N 0.335 120.922 120.500 0.145 0.000 2.888 187 R HA 0.547 4.893 4.340 0.010 0.000 0.266 187 R C -0.980 175.386 176.300 0.110 0.000 1.020 187 R CA -1.472 54.711 56.100 0.138 0.000 0.963 187 R CB 0.760 31.151 30.300 0.152 0.000 1.197 187 R HN 0.163 nan 8.270 nan 0.000 0.481 188 L N 3.969 125.256 121.223 0.108 0.000 2.584 188 L HA 0.139 4.485 4.340 0.010 0.000 0.272 188 L C -2.186 174.645 176.870 -0.065 0.000 1.195 188 L CA -0.816 54.001 54.840 -0.039 0.000 0.920 188 L CB -0.088 41.993 42.059 0.036 0.000 1.173 188 L HN 0.354 nan 8.230 nan 0.000 0.489 189 P HA 0.162 nan 4.420 nan 0.000 0.276 189 P C -1.174 175.910 177.300 -0.361 0.000 1.244 189 P CA -0.584 62.133 63.100 -0.637 0.000 0.801 189 P CB 0.542 31.545 31.700 -1.163 0.000 1.006 190 Q N 0.621 120.212 119.800 -0.349 0.000 2.340 190 Q HA 0.365 4.712 4.340 0.010 0.000 0.249 190 Q C 1.429 177.344 176.000 -0.141 0.000 0.957 190 Q CA 0.844 56.567 55.803 -0.133 0.000 0.882 190 Q CB 0.469 29.087 28.738 -0.200 0.000 1.235 190 Q HN 0.897 nan 8.270 nan 0.000 0.439 191 G N 1.698 110.472 108.800 -0.043 0.000 2.217 191 G HA2 -0.294 3.673 3.960 0.010 0.000 0.246 191 G HA3 -0.294 3.673 3.960 0.010 0.000 0.246 191 G C -0.277 174.651 174.900 0.047 0.000 0.990 191 G CA 0.030 45.123 45.100 -0.012 0.000 0.627 191 G HN 0.501 nan 8.290 nan 0.000 0.522 192 F N 3.312 123.141 119.950 -0.201 0.000 2.424 192 F HA 0.516 5.048 4.527 0.008 0.000 0.356 192 F C 1.793 177.491 175.800 -0.170 0.000 1.110 192 F CA -0.996 56.896 58.000 -0.180 0.000 1.161 192 F CB 0.941 39.727 39.000 -0.356 0.000 1.115 192 F HN 0.267 nan 8.300 nan 0.000 0.507 193 K N 2.589 122.735 120.400 -0.422 0.000 2.160 193 K HA -0.217 4.109 4.320 0.010 0.000 0.206 193 K C 0.538 176.715 176.600 -0.705 0.000 1.047 193 K CA 2.042 58.043 56.287 -0.476 0.000 0.930 193 K CB -0.243 32.084 32.500 -0.288 0.000 0.720 193 K HN 0.463 nan 8.250 nan 0.000 0.450 194 N N 0.307 118.208 118.700 -1.333 0.000 2.336 194 N HA 0.074 4.820 4.740 0.010 0.000 0.189 194 N C 0.847 175.955 175.510 -0.669 0.000 1.113 194 N CA 0.316 52.827 53.050 -0.899 0.000 0.858 194 N CB 0.542 38.554 38.487 -0.792 0.000 0.970 194 N HN 0.192 nan 8.380 nan 0.000 0.471 195 S N 1.615 116.861 115.700 -0.757 0.000 2.353 195 S HA -0.059 4.417 4.470 0.010 0.000 0.222 195 S C -0.653 173.486 174.600 -0.769 0.000 1.035 195 S CA 1.180 58.887 58.200 -0.822 0.000 1.025 195 S CB -0.914 61.473 63.200 -1.354 0.000 0.902 195 S HN 0.295 nan 8.310 nan 0.000 0.440 196 P HA -0.078 nan 4.420 nan 0.000 0.214 196 P C 1.497 178.761 177.300 -0.060 0.000 1.163 196 P CA 1.462 64.509 63.100 -0.089 0.000 0.889 196 P CB -0.302 31.359 31.700 -0.065 0.000 0.790 197 T N -0.340 114.127 114.554 -0.146 0.000 2.708 197 T HA -0.094 4.262 4.350 0.010 0.000 0.266 197 T C 1.780 176.441 174.700 -0.065 0.000 1.037 197 T CA 1.103 63.139 62.100 -0.105 0.000 1.146 197 T CB -0.963 67.819 68.868 -0.142 0.000 0.865 197 T HN 0.035 nan 8.240 nan 0.000 0.435 198 L N -0.229 120.940 121.223 -0.091 0.000 2.083 198 L HA -0.030 4.316 4.340 0.010 0.000 0.209 198 L C 2.256 179.133 176.870 0.013 0.000 1.083 198 L CA 1.285 56.104 54.840 -0.036 0.000 0.752 198 L CB -0.498 41.545 42.059 -0.027 0.000 0.899 198 L HN 0.217 nan 8.230 nan 0.000 0.433 199 F N 1.158 121.075 119.950 -0.054 0.000 2.113 199 F HA -0.239 4.288 4.527 -0.001 0.000 0.297 199 F C 2.200 178.014 175.800 0.023 0.000 1.103 199 F CA 1.922 59.950 58.000 0.048 0.000 1.248 199 F CB -0.201 38.913 39.000 0.190 0.000 0.999 199 F HN 0.103 nan 8.300 nan 0.000 0.475 200 D N -0.082 120.369 120.400 0.085 0.000 2.123 200 D HA -0.219 4.427 4.640 0.010 0.000 0.196 200 D C 2.024 178.338 176.300 0.024 0.000 0.992 200 D CA 1.914 55.933 54.000 0.032 0.000 0.833 200 D CB -0.112 40.730 40.800 0.070 0.000 0.954 200 D HN 0.510 nan 8.370 nan 0.000 0.455 201 E N -0.077 120.123 120.200 -0.000 0.000 2.047 201 E HA -0.152 4.204 4.350 0.010 0.000 0.191 201 E C 2.221 178.802 176.600 -0.032 0.000 0.987 201 E CA 0.876 57.285 56.400 0.014 0.000 0.799 201 E CB -0.205 29.489 29.700 -0.010 0.000 0.752 201 E HN 0.363 nan 8.360 nan 0.000 0.449 202 A N 1.513 124.258 122.820 -0.125 0.000 1.883 202 A HA -0.186 4.140 4.320 0.010 0.000 0.217 202 A C 2.194 179.648 177.584 -0.216 0.000 1.186 202 A CA 1.180 53.133 52.037 -0.141 0.000 0.624 202 A CB -0.593 18.316 19.000 -0.151 0.000 0.822 202 A HN 0.206 nan 8.150 nan 0.000 0.444 203 L N -0.947 119.984 121.223 -0.487 0.000 2.141 203 L HA -0.136 4.210 4.340 0.010 0.000 0.209 203 L C 2.302 178.978 176.870 -0.323 0.000 1.094 203 L CA 1.891 56.398 54.840 -0.555 0.000 0.763 203 L CB -0.761 40.810 42.059 -0.812 0.000 0.908 203 L HN 0.504 nan 8.230 nan 0.000 0.437 204 H N -0.329 118.634 119.070 -0.177 0.000 2.357 204 H HA -0.050 4.511 4.556 0.008 0.000 0.301 204 H C 2.357 177.655 175.328 -0.050 0.000 1.082 204 H CA 1.610 57.607 56.048 -0.085 0.000 1.342 204 H CB 0.184 29.913 29.762 -0.056 0.000 1.389 204 H HN 0.348 nan 8.280 nan 0.000 0.511 205 R N 0.287 120.827 120.500 0.066 0.000 2.096 205 R HA -0.107 4.239 4.340 0.010 0.000 0.235 205 R C 1.681 178.004 176.300 0.039 0.000 1.127 205 R CA 1.287 57.416 56.100 0.048 0.000 0.968 205 R CB 0.052 30.371 30.300 0.032 0.000 0.861 205 R HN 0.307 nan 8.270 nan 0.000 0.440 206 D N 0.289 120.699 120.400 0.015 0.000 2.234 206 D HA -0.036 4.610 4.640 0.010 0.000 0.205 206 D C 1.546 177.868 176.300 0.037 0.000 0.962 206 D CA 0.908 54.935 54.000 0.046 0.000 0.855 206 D CB 0.244 41.111 40.800 0.112 0.000 0.951 206 D HN 0.195 nan 8.370 nan 0.000 0.500 207 L N 0.136 121.355 121.223 -0.007 0.000 2.607 207 L HA 0.256 4.602 4.340 0.010 0.000 0.228 207 L C 2.171 179.117 176.870 0.127 0.000 1.123 207 L CA -0.094 54.763 54.840 0.028 0.000 0.890 207 L CB 0.108 42.110 42.059 -0.096 0.000 1.103 207 L HN -0.114 nan 8.230 nan 0.000 0.468 208 A N 0.450 123.332 122.820 0.103 0.000 1.940 208 A HA -0.227 4.099 4.320 0.010 0.000 0.219 208 A C 1.887 179.541 177.584 0.117 0.000 1.176 208 A CA 1.901 54.005 52.037 0.112 0.000 0.631 208 A CB -0.277 18.775 19.000 0.086 0.000 0.814 208 A HN 0.375 nan 8.150 nan 0.000 0.446 209 D N -1.263 119.212 120.400 0.124 0.000 2.123 209 D HA -0.113 4.533 4.640 0.010 0.000 0.200 209 D C 1.686 178.078 176.300 0.154 0.000 0.976 209 D CA 1.223 55.291 54.000 0.113 0.000 0.831 209 D CB -0.413 40.450 40.800 0.106 0.000 0.974 209 D HN 0.489 nan 8.370 nan 0.000 0.469 210 F N 2.520 122.516 119.950 0.076 0.000 2.120 210 F HA -0.198 4.336 4.527 0.011 0.000 0.300 210 F C 2.406 178.305 175.800 0.164 0.000 1.095 210 F CA 1.495 59.577 58.000 0.137 0.000 1.249 210 F CB 0.016 39.047 39.000 0.051 0.000 0.995 210 F HN -0.221 nan 8.300 nan 0.000 0.480 211 R N -0.053 120.567 120.500 0.200 0.000 2.070 211 R HA -0.175 4.171 4.340 0.010 0.000 0.233 211 R C 2.161 178.462 176.300 0.002 0.000 1.137 211 R CA 1.740 57.899 56.100 0.098 0.000 0.945 211 R CB -0.581 29.799 30.300 0.134 0.000 0.845 211 R HN 0.276 nan 8.270 nan 0.000 0.430 212 I N 1.225 121.802 120.570 0.011 0.000 2.286 212 I HA -0.240 3.936 4.170 0.010 0.000 0.248 212 I C 1.995 178.059 176.117 -0.087 0.000 1.115 212 I CA 1.600 62.886 61.300 -0.022 0.000 1.392 212 I CB -0.862 37.136 38.000 -0.003 0.000 1.065 212 I HN 0.243 nan 8.210 nan 0.000 0.418 213 Q N -0.726 118.990 119.800 -0.140 0.000 2.311 213 Q HA -0.037 4.309 4.340 0.010 0.000 0.203 213 Q C 0.460 176.120 176.000 -0.565 0.000 0.954 213 Q CA 0.746 56.369 55.803 -0.299 0.000 0.885 213 Q CB 0.212 28.782 28.738 -0.279 0.000 0.963 213 Q HN 0.538 nan 8.270 nan 0.000 0.471 214 H N -0.281 118.590 119.070 -0.331 0.000 2.429 214 H HA 0.147 4.709 4.556 0.009 0.000 0.237 214 H C -1.840 173.384 175.328 -0.173 0.000 1.378 214 H CA -1.582 54.270 56.048 -0.326 0.000 1.170 214 H CB 0.810 30.189 29.762 -0.638 0.000 1.671 214 H HN 0.192 nan 8.280 nan 0.000 0.541 215 P HA -0.160 nan 4.420 nan 0.000 0.221 215 P C 0.895 178.221 177.300 0.043 0.000 1.145 215 P CA 1.154 64.251 63.100 -0.004 0.000 0.795 215 P CB 0.330 32.017 31.700 -0.022 0.000 0.775 216 D N -0.967 119.461 120.400 0.047 0.000 2.349 216 D HA 0.008 4.655 4.640 0.010 0.000 0.224 216 D C 0.731 177.130 176.300 0.166 0.000 1.029 216 D CA 0.137 54.191 54.000 0.089 0.000 0.879 216 D CB -0.391 40.430 40.800 0.036 0.000 0.906 216 D HN 0.240 nan 8.370 nan 0.000 0.528 217 L N 0.200 121.514 121.223 0.151 0.000 2.322 217 L HA 0.412 4.758 4.340 0.010 0.000 0.269 217 L C -0.238 176.718 176.870 0.143 0.000 1.012 217 L CA -1.172 53.779 54.840 0.185 0.000 0.815 217 L CB 2.278 44.414 42.059 0.129 0.000 1.295 217 L HN -0.176 nan 8.230 nan 0.000 0.438 218 I N 3.162 123.807 120.570 0.124 0.000 2.389 218 I HA 0.336 4.512 4.170 0.010 0.000 0.288 218 I C -0.690 175.461 176.117 0.057 0.000 0.999 218 I CA -0.428 60.872 61.300 0.001 0.000 1.129 218 I CB 1.730 39.620 38.000 -0.184 0.000 1.288 218 I HN 0.302 nan 8.210 nan 0.000 0.444 219 L N 8.267 129.530 121.223 0.067 0.000 2.319 219 L HA 0.578 4.924 4.340 0.010 0.000 0.281 219 L C -1.385 175.506 176.870 0.035 0.000 1.005 219 L CA -0.349 54.526 54.840 0.057 0.000 0.828 219 L CB 1.363 43.493 42.059 0.120 0.000 1.227 219 L HN 0.301 nan 8.230 nan 0.000 0.415 220 L N 5.129 126.347 121.223 -0.007 0.000 2.307 220 L HA 0.627 4.973 4.340 0.010 0.000 0.284 220 L C -0.460 176.463 176.870 0.087 0.000 1.023 220 L CA 0.029 54.903 54.840 0.056 0.000 0.810 220 L CB 1.791 43.876 42.059 0.043 0.000 1.231 220 L HN 0.770 nan 8.230 nan 0.000 0.423 221 Q N 3.154 123.040 119.800 0.144 0.000 2.285 221 Q HA 0.438 4.784 4.340 0.010 0.000 0.269 221 Q C -1.756 174.390 176.000 0.242 0.000 1.030 221 Q CA -0.832 55.039 55.803 0.114 0.000 0.788 221 Q CB 1.984 30.628 28.738 -0.156 0.000 1.266 221 Q HN 0.555 nan 8.270 nan 0.000 0.438 222 Y N 5.028 125.413 120.300 0.141 0.000 2.426 222 Y HA 0.414 4.972 4.550 0.014 0.000 0.325 222 Y C 0.255 176.224 175.900 0.116 0.000 0.989 222 Y CA -0.228 57.952 58.100 0.133 0.000 1.284 222 Y CB 0.494 39.009 38.460 0.092 0.000 1.104 222 Y HN 0.789 nan 8.280 nan 0.000 0.481 223 V N 1.987 121.816 119.914 -0.141 0.000 0.686 223 V HA -0.506 3.621 4.120 0.010 0.000 0.092 223 V C 1.043 177.272 176.094 0.225 0.000 0.856 223 V CA 2.140 64.459 62.300 0.033 0.000 3.113 223 V CB -1.077 30.640 31.823 -0.177 0.000 0.236 223 V HN 0.886 nan 8.190 nan 0.000 0.173 224 D N 0.652 121.050 120.400 -0.003 0.000 2.368 224 D HA 0.149 4.795 4.640 0.010 0.000 0.218 224 D C -0.045 176.247 176.300 -0.013 0.000 1.112 224 D CA 0.226 54.178 54.000 -0.080 0.000 0.834 224 D CB -0.178 40.349 40.800 -0.454 0.000 0.953 224 D HN 0.701 nan 8.370 nan 0.000 0.505 225 D N 1.172 121.624 120.400 0.087 0.000 2.329 225 D HA 0.308 4.954 4.640 0.010 0.000 0.232 225 D C 0.028 176.493 176.300 0.274 0.000 1.088 225 D CA -0.300 53.796 54.000 0.160 0.000 0.835 225 D CB 2.163 43.043 40.800 0.133 0.000 1.078 225 D HN 0.126 nan 8.370 nan 0.000 0.495 226 L N 2.230 123.553 121.223 0.167 0.000 2.334 226 L HA 0.606 4.952 4.340 0.010 0.000 0.273 226 L C -0.343 176.449 176.870 -0.131 0.000 1.013 226 L CA -0.982 53.877 54.840 0.032 0.000 0.816 226 L CB 2.273 44.277 42.059 -0.092 0.000 1.278 226 L HN 0.133 nan 8.230 nan 0.000 0.431 227 L N 3.584 124.612 121.223 -0.324 0.000 2.439 227 L HA 0.570 4.916 4.340 0.010 0.000 0.270 227 L C -1.749 174.990 176.870 -0.218 0.000 0.972 227 L CA -0.606 53.937 54.840 -0.495 0.000 0.836 227 L CB 2.070 43.415 42.059 -1.190 0.000 1.255 227 L HN 0.469 nan 8.230 nan 0.000 0.404 228 L N 5.234 126.400 121.223 -0.095 0.000 2.313 228 L HA 0.907 5.253 4.340 0.010 0.000 0.283 228 L C -0.636 176.306 176.870 0.121 0.000 1.013 228 L CA -0.066 54.781 54.840 0.012 0.000 0.816 228 L CB 1.603 43.658 42.059 -0.006 0.000 1.236 228 L HN 0.703 nan 8.230 nan 0.000 0.419 229 A N 4.050 126.969 122.820 0.164 0.000 2.371 229 A HA 0.998 5.324 4.320 0.010 0.000 0.311 229 A C -0.999 176.743 177.584 0.262 0.000 1.068 229 A CA 0.039 52.204 52.037 0.213 0.000 0.744 229 A CB 1.505 20.696 19.000 0.318 0.000 1.239 229 A HN 1.063 nan 8.150 nan 0.000 0.435 230 A N 0.438 123.367 122.820 0.182 0.000 2.532 230 A HA 0.761 5.087 4.320 0.010 0.000 0.290 230 A C 0.825 178.392 177.584 -0.029 0.000 1.143 230 A CA 0.262 52.373 52.037 0.122 0.000 0.728 230 A CB 0.580 19.615 19.000 0.059 0.000 1.317 230 A HN 1.626 nan 8.150 nan 0.000 0.414 231 T N -1.865 112.559 114.554 -0.217 0.000 3.100 231 T HA 0.316 4.672 4.350 0.010 0.000 0.253 231 T C 0.649 175.336 174.700 -0.021 0.000 1.118 231 T CA 0.971 62.966 62.100 -0.174 0.000 1.058 231 T CB -0.665 68.033 68.868 -0.283 0.000 0.953 231 T HN 1.682 nan 8.240 nan 0.000 0.515 232 S N -0.955 114.612 115.700 -0.221 0.000 2.607 232 S HA 0.458 4.934 4.470 0.010 0.000 0.273 232 S C 0.535 174.463 174.600 -1.120 0.000 1.148 232 S CA -0.795 57.026 58.200 -0.632 0.000 0.833 232 S CB 2.074 65.063 63.200 -0.353 0.000 1.130 232 S HN 0.126 nan 8.310 nan 0.000 0.470 233 E N -0.300 118.907 120.200 -1.655 0.000 2.077 233 E HA -0.156 4.200 4.350 0.010 0.000 0.193 233 E C 1.710 178.010 176.600 -0.500 0.000 0.989 233 E CA 1.274 56.892 56.400 -1.304 0.000 0.800 233 E CB -0.166 28.793 29.700 -1.235 0.000 0.746 233 E HN 0.585 nan 8.360 nan 0.000 0.452 234 L N 1.597 122.590 121.223 -0.382 0.000 2.046 234 L HA -0.181 4.165 4.340 0.010 0.000 0.208 234 L C 1.684 178.486 176.870 -0.114 0.000 1.077 234 L CA 1.904 56.636 54.840 -0.181 0.000 0.747 234 L CB -0.381 41.590 42.059 -0.147 0.000 0.896 234 L HN 0.111 nan 8.230 nan 0.000 0.432 235 D N -1.301 119.006 120.400 -0.154 0.000 2.117 235 D HA -0.214 4.432 4.640 0.010 0.000 0.198 235 D C 2.320 178.610 176.300 -0.017 0.000 0.982 235 D CA 1.532 55.491 54.000 -0.068 0.000 0.828 235 D CB -0.330 40.422 40.800 -0.080 0.000 0.967 235 D HN 0.564 nan 8.370 nan 0.000 0.464 236 C N 0.938 120.213 119.300 -0.043 0.000 2.440 236 C HA -0.076 4.390 4.460 0.010 0.000 0.278 236 C C 2.573 177.616 174.990 0.087 0.000 1.295 236 C CA 0.722 59.766 59.018 0.043 0.000 1.738 236 C CB -0.868 26.930 27.740 0.096 0.000 1.987 236 C HN 0.266 nan 8.230 nan 0.000 0.492 237 Q N -0.336 119.523 119.800 0.099 0.000 1.975 237 Q HA -0.212 4.134 4.340 0.010 0.000 0.205 237 Q C 2.554 178.704 176.000 0.250 0.000 0.990 237 Q CA 1.888 57.837 55.803 0.243 0.000 0.845 237 Q CB -0.268 28.570 28.738 0.166 0.000 0.913 237 Q HN 0.658 nan 8.270 nan 0.000 0.420 238 Q N -0.728 119.158 119.800 0.143 0.000 2.170 238 Q HA -0.110 4.236 4.340 0.010 0.000 0.203 238 Q C 2.015 178.092 176.000 0.127 0.000 0.976 238 Q CA 1.519 57.406 55.803 0.140 0.000 0.858 238 Q CB -0.603 28.194 28.738 0.099 0.000 0.907 238 Q HN 0.503 nan 8.270 nan 0.000 0.433 239 G N 0.035 108.890 108.800 0.091 0.000 2.402 239 G HA2 -0.213 3.753 3.960 0.010 0.000 0.216 239 G HA3 -0.213 3.753 3.960 0.010 0.000 0.216 239 G C 1.472 176.406 174.900 0.058 0.000 1.162 239 G CA 1.287 46.413 45.100 0.043 0.000 0.777 239 G HN 0.331 nan 8.290 nan 0.000 0.539 240 T N 0.530 115.119 114.554 0.059 0.000 2.777 240 T HA -0.052 4.304 4.350 0.010 0.000 0.266 240 T C 2.492 177.168 174.700 -0.040 0.000 1.040 240 T CA 0.987 63.066 62.100 -0.035 0.000 1.141 240 T CB -0.123 68.680 68.868 -0.109 0.000 0.868 240 T HN 0.224 nan 8.240 nan 0.000 0.444 241 R N 0.921 121.517 120.500 0.161 0.000 2.105 241 R HA 0.006 4.352 4.340 0.010 0.000 0.239 241 R C 2.725 178.873 176.300 -0.254 0.000 1.135 241 R CA 1.320 57.412 56.100 -0.014 0.000 0.967 241 R CB -0.392 30.112 30.300 0.340 0.000 0.861 241 R HN 0.351 nan 8.270 nan 0.000 0.442 242 A N 0.798 123.608 122.820 -0.017 0.000 1.968 242 A HA -0.107 4.219 4.320 0.010 0.000 0.217 242 A C 1.999 179.581 177.584 -0.003 0.000 1.169 242 A CA 0.786 52.864 52.037 0.069 0.000 0.638 242 A CB -0.258 18.822 19.000 0.133 0.000 0.812 242 A HN 0.216 nan 8.150 nan 0.000 0.446 243 L N -0.188 120.914 121.223 -0.202 0.000 2.072 243 L HA -0.022 4.324 4.340 0.010 0.000 0.205 243 L C 2.230 178.815 176.870 -0.474 0.000 1.079 243 L CA 1.527 56.019 54.840 -0.580 0.000 0.752 243 L CB -0.538 41.157 42.059 -0.607 0.000 0.906 243 L HN 0.388 nan 8.230 nan 0.000 0.436 244 L N -0.930 119.985 121.223 -0.515 0.000 2.017 244 L HA -0.246 4.100 4.340 0.010 0.000 0.208 244 L C 2.658 179.295 176.870 -0.389 0.000 1.073 244 L CA 1.551 56.042 54.840 -0.581 0.000 0.745 244 L CB -0.713 40.834 42.059 -0.853 0.000 0.894 244 L HN 0.352 nan 8.230 nan 0.000 0.432 245 Q N 0.001 119.584 119.800 -0.361 0.000 2.077 245 Q HA -0.203 4.143 4.340 0.010 0.000 0.206 245 Q C 2.095 178.096 176.000 0.001 0.000 0.989 245 Q CA 2.698 58.502 55.803 0.002 0.000 0.853 245 Q CB -0.369 28.449 28.738 0.133 0.000 0.907 245 Q HN 0.390 nan 8.270 nan 0.000 0.418 246 T N 0.698 115.222 114.554 -0.049 0.000 2.708 246 T HA -0.112 4.244 4.350 0.010 0.000 0.266 246 T C 1.740 176.420 174.700 -0.032 0.000 1.037 246 T CA 1.423 63.512 62.100 -0.019 0.000 1.146 246 T CB -0.315 68.519 68.868 -0.056 0.000 0.865 246 T HN 0.220 nan 8.240 nan 0.000 0.435 247 L N 0.648 121.805 121.223 -0.110 0.000 2.012 247 L HA -0.052 4.295 4.340 0.010 0.000 0.210 247 L C 3.058 179.946 176.870 0.029 0.000 1.073 247 L CA 1.534 56.362 54.840 -0.019 0.000 0.748 247 L CB -1.132 40.841 42.059 -0.143 0.000 0.891 247 L HN 0.371 nan 8.230 nan 0.000 0.431 248 G N -0.321 108.460 108.800 -0.032 0.000 2.440 248 G HA2 -0.282 3.684 3.960 0.010 0.000 0.218 248 G HA3 -0.282 3.684 3.960 0.010 0.000 0.218 248 G C 1.331 176.243 174.900 0.020 0.000 1.154 248 G CA 1.092 46.193 45.100 0.002 0.000 0.767 248 G HN 0.463 nan 8.290 nan 0.000 0.552 249 N N -0.056 118.664 118.700 0.033 0.000 2.223 249 N HA 0.004 4.750 4.740 0.010 0.000 0.185 249 N C 2.067 177.584 175.510 0.011 0.000 1.016 249 N CA 0.386 53.456 53.050 0.034 0.000 0.863 249 N CB -0.123 38.396 38.487 0.053 0.000 0.983 249 N HN 0.248 nan 8.380 nan 0.000 0.429 250 L N -0.460 120.774 121.223 0.019 0.000 2.395 250 L HA 0.069 4.415 4.340 0.010 0.000 0.218 250 L C 1.485 178.226 176.870 -0.216 0.000 1.130 250 L CA 0.478 55.309 54.840 -0.016 0.000 0.826 250 L CB -0.032 42.126 42.059 0.165 0.000 0.941 250 L HN 0.306 nan 8.230 nan 0.000 0.451 251 G N -1.910 106.791 108.800 -0.165 0.000 2.179 251 G HA2 -0.271 3.695 3.960 0.010 0.000 0.220 251 G HA3 -0.271 3.695 3.960 0.010 0.000 0.220 251 G C 0.018 174.769 174.900 -0.248 0.000 0.990 251 G CA -0.478 44.489 45.100 -0.221 0.000 0.646 251 G HN 0.174 nan 8.290 nan 0.000 0.517 252 Y N 0.679 120.985 120.300 0.010 0.000 2.298 252 Y HA 0.770 5.334 4.550 0.024 0.000 0.329 252 Y C 1.123 177.010 175.900 -0.022 0.000 1.293 252 Y CA -0.472 57.641 58.100 0.022 0.000 1.388 252 Y CB 0.641 39.114 38.460 0.022 0.000 1.309 252 Y HN -0.007 nan 8.280 nan 0.000 0.544 253 R N 1.001 121.595 120.500 0.157 0.000 2.502 253 R HA 0.659 5.005 4.340 0.010 0.000 0.300 253 R C -1.057 175.258 176.300 0.024 0.000 0.984 253 R CA -1.070 55.065 56.100 0.058 0.000 0.882 253 R CB 1.669 32.020 30.300 0.085 0.000 1.180 253 R HN 0.758 nan 8.270 nan 0.000 0.444 254 A N 1.493 124.276 122.820 -0.062 0.000 2.293 254 A HA 0.418 4.744 4.320 0.010 0.000 0.302 254 A C 0.063 177.793 177.584 0.244 0.000 1.119 254 A CA -0.360 51.660 52.037 -0.029 0.000 0.823 254 A CB 1.090 19.902 19.000 -0.312 0.000 1.097 254 A HN 0.539 nan 8.150 nan 0.000 0.491 255 S N 1.009 116.844 115.700 0.225 0.000 2.448 255 S HA 0.396 4.872 4.470 0.010 0.000 0.279 255 S C 1.208 176.011 174.600 0.338 0.000 1.195 255 S CA -0.069 58.271 58.200 0.233 0.000 1.051 255 S CB 0.410 63.666 63.200 0.094 0.000 0.948 255 S HN 1.224 nan 8.310 nan 0.000 0.493 256 A N 5.539 128.523 122.820 0.273 0.000 2.014 256 A HA 0.038 4.364 4.320 0.010 0.000 0.218 256 A C 2.018 179.515 177.584 -0.145 0.000 1.163 256 A CA 1.155 53.080 52.037 -0.187 0.000 0.652 256 A CB -0.268 18.433 19.000 -0.499 0.000 0.808 256 A HN 0.752 nan 8.150 nan 0.000 0.449 257 K N 0.158 120.533 120.400 -0.042 0.000 2.167 257 K HA 0.015 4.341 4.320 0.010 0.000 0.203 257 K C 1.558 178.144 176.600 -0.023 0.000 1.052 257 K CA 1.317 57.579 56.287 -0.042 0.000 0.956 257 K CB 0.004 32.490 32.500 -0.023 0.000 0.735 257 K HN 0.508 nan 8.250 nan 0.000 0.451 258 K N -0.005 120.399 120.400 0.006 0.000 2.367 258 K HA 0.262 4.589 4.320 0.010 0.000 0.194 258 K C 0.082 176.694 176.600 0.020 0.000 1.027 258 K CA -0.010 56.280 56.287 0.006 0.000 1.075 258 K CB 0.771 33.273 32.500 0.003 0.000 0.845 258 K HN -0.006 nan 8.250 nan 0.000 0.529 259 A N 2.277 125.124 122.820 0.045 0.000 2.524 259 A HA -0.007 4.319 4.320 0.010 0.000 0.250 259 A C -0.340 177.244 177.584 -0.001 0.000 1.078 259 A CA 0.098 52.175 52.037 0.067 0.000 0.761 259 A CB -0.014 19.099 19.000 0.188 0.000 1.012 259 A HN 0.261 nan 8.150 nan 0.000 0.500 260 Q N 2.636 122.433 119.800 -0.005 0.000 2.509 260 Q HA 0.304 4.650 4.340 0.010 0.000 0.230 260 Q C -0.777 175.191 176.000 -0.053 0.000 1.089 260 Q CA -0.409 55.383 55.803 -0.020 0.000 0.901 260 Q CB 0.925 29.661 28.738 -0.003 0.000 1.208 260 Q HN 0.606 nan 8.270 nan 0.000 0.529 261 I N 1.294 121.796 120.570 -0.114 0.000 2.337 261 I HA 0.030 4.206 4.170 0.010 0.000 0.291 261 I C 0.453 176.495 176.117 -0.125 0.000 1.046 261 I CA -0.660 60.485 61.300 -0.258 0.000 1.324 261 I CB 0.601 38.248 38.000 -0.589 0.000 1.409 261 I HN 0.733 nan 8.210 nan 0.000 0.494 262 C N 5.356 124.612 119.300 -0.073 0.000 3.004 262 C HA -0.184 4.282 4.460 0.010 0.000 0.267 262 C C 0.701 175.781 174.990 0.151 0.000 1.211 262 C CA 0.506 59.577 59.018 0.089 0.000 2.485 262 C CB -2.166 25.671 27.740 0.161 0.000 1.539 262 C HN 0.767 nan 8.230 nan 0.000 0.462 263 Q N 0.208 120.089 119.800 0.135 0.000 2.416 263 Q HA 0.514 4.860 4.340 0.010 0.000 0.279 263 Q C 0.885 176.933 176.000 0.080 0.000 1.101 263 Q CA -0.601 55.269 55.803 0.111 0.000 0.830 263 Q CB 0.903 29.687 28.738 0.077 0.000 1.402 263 Q HN 0.304 nan 8.270 nan 0.000 0.445 264 K N 0.226 120.622 120.400 -0.007 0.000 2.242 264 K HA 0.104 4.430 4.320 0.010 0.000 0.200 264 K C -0.290 176.324 176.600 0.023 0.000 1.050 264 K CA 0.566 56.773 56.287 -0.133 0.000 0.981 264 K CB 0.651 33.014 32.500 -0.229 0.000 0.795 264 K HN 0.561 nan 8.250 nan 0.000 0.477 265 Q N 0.888 120.712 119.800 0.040 0.000 2.310 265 Q HA 0.352 4.698 4.340 0.010 0.000 0.270 265 Q C -1.201 174.816 176.000 0.028 0.000 1.025 265 Q CA -0.533 55.291 55.803 0.035 0.000 0.772 265 Q CB 1.773 30.512 28.738 0.002 0.000 1.253 265 Q HN -0.053 nan 8.270 nan 0.000 0.450 266 V N 0.088 119.996 119.914 -0.010 0.000 3.160 266 V HA 0.676 4.802 4.120 0.010 0.000 0.310 266 V C -1.332 174.735 176.094 -0.045 0.000 1.181 266 V CA -1.111 61.172 62.300 -0.029 0.000 1.047 266 V CB 2.329 34.127 31.823 -0.040 0.000 1.068 266 V HN 0.591 nan 8.190 nan 0.000 0.441 267 K N 1.856 122.243 120.400 -0.021 0.000 2.367 267 K HA 0.473 4.800 4.320 0.010 0.000 0.263 267 K C -2.066 174.552 176.600 0.030 0.000 1.000 267 K CA -0.255 56.021 56.287 -0.018 0.000 0.891 267 K CB 1.524 34.004 32.500 -0.035 0.000 1.117 267 K HN 0.867 nan 8.250 nan 0.000 0.443 268 Y N 4.330 124.537 120.300 -0.155 0.000 2.332 268 Y HA 0.169 4.724 4.550 0.009 0.000 0.326 268 Y C -0.065 175.686 175.900 -0.248 0.000 0.978 268 Y CA -1.140 56.854 58.100 -0.177 0.000 1.205 268 Y CB 0.596 38.945 38.460 -0.184 0.000 1.131 268 Y HN 0.535 nan 8.280 nan 0.000 0.462 269 L N 5.611 126.424 121.223 -0.684 0.000 3.717 269 L HA -0.180 4.167 4.340 0.010 0.000 0.411 269 L C 1.181 177.547 176.870 -0.840 0.000 1.233 269 L CA 1.421 55.754 54.840 -0.845 0.000 0.917 269 L CB -1.666 39.621 42.059 -1.286 0.000 1.902 269 L HN 1.137 nan 8.230 nan 0.000 0.894 270 G N -3.048 105.426 108.800 -0.543 0.000 2.179 270 G HA2 -0.363 3.603 3.960 0.010 0.000 0.260 270 G HA3 -0.363 3.603 3.960 0.010 0.000 0.260 270 G C -0.006 174.586 174.900 -0.514 0.000 0.977 270 G CA 0.378 45.168 45.100 -0.517 0.000 0.641 270 G HN 0.426 nan 8.290 nan 0.000 0.533 271 Y N -0.255 119.919 120.300 -0.210 0.000 2.328 271 Y HA 0.650 5.206 4.550 0.010 0.000 0.337 271 Y C 0.559 176.387 175.900 -0.120 0.000 0.966 271 Y CA -1.513 56.490 58.100 -0.162 0.000 1.136 271 Y CB 1.450 39.789 38.460 -0.202 0.000 1.170 271 Y HN 0.242 nan 8.280 nan 0.000 0.470 272 L N 5.143 126.406 121.223 0.068 0.000 2.331 272 L HA 0.432 4.778 4.340 0.010 0.000 0.278 272 L C -1.134 175.724 176.870 -0.020 0.000 1.106 272 L CA -0.267 54.576 54.840 0.005 0.000 0.824 272 L CB 0.317 42.376 42.059 -0.000 0.000 1.142 272 L HN 0.596 nan 8.230 nan 0.000 0.443 273 L N 6.099 127.281 121.223 -0.069 0.000 2.322 273 L HA 0.498 4.844 4.340 0.010 0.000 0.281 273 L C 0.002 176.844 176.870 -0.047 0.000 1.014 273 L CA -0.558 54.212 54.840 -0.116 0.000 0.815 273 L CB 1.558 43.413 42.059 -0.339 0.000 1.247 273 L HN 0.612 nan 8.230 nan 0.000 0.421 274 K N 0.000 120.396 120.400 -0.007 0.000 2.780 274 K HA 0.000 4.326 4.320 0.010 0.000 0.191 274 K CA 0.000 56.296 56.287 0.015 0.000 0.838 274 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543