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 1f8g_1_C DATA FIRST_RESID 2 DATA SEQUENCE KIAIPKERRP GEDRVAISPE VVKKLVGLGF EVIVEQGAGV GASITDDALT DATA SEQUENCE AAGATIASTA AQALSQADVV WKVQRPXTAE EGTDEVALIK EGAVLXCHLG DATA SEQUENCE ALTNRPVVEA LTKRKITAYA XELXPRISRA QSXDILSSQS NLAGYRAVID DATA SEQUENCE GAYEFARAFP XXXTAAGTVP PARVLVFGVG VAGLQAIATA KRLGAVVXAT DATA SEQUENCE DVRAATKEQV ESLGGKFITV DDEAXKTAET AGGYAKEXGE EFRKKQAEAV DATA SEQUENCE LKELVKTDIA ITTALIPGKP APVLITEEXV TKXKPGSVII DLAVEAGGNC DATA SEQUENCE PLSEPGKIVV KHGVKIVGHT NVPSRVAADA SPLFAKNLLN FLTPHVDKXX DATA SEQUENCE KTLVXKLEDE TVSGTCVTRD GAIVHP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.644 176.600 0.073 0.000 0.988 2 K CA 0.000 56.352 56.287 0.109 0.000 0.838 2 K CB 0.000 32.527 32.500 0.045 0.000 1.064 3 I N 1.711 122.261 120.570 -0.032 0.000 2.378 3 I HA 0.660 4.829 4.170 -0.002 0.000 0.291 3 I C -1.076 174.915 176.117 -0.209 0.000 0.992 3 I CA -0.349 60.799 61.300 -0.254 0.000 1.154 3 I CB 1.295 38.882 38.000 -0.688 0.000 1.315 3 I HN 0.858 nan 8.210 nan 0.000 0.448 4 A N 7.427 130.158 122.820 -0.149 0.000 2.374 4 A HA 0.858 5.176 4.320 -0.002 0.000 0.317 4 A C -1.260 176.305 177.584 -0.031 0.000 1.094 4 A CA -0.504 51.489 52.037 -0.074 0.000 0.765 4 A CB 1.270 20.257 19.000 -0.022 0.000 1.268 4 A HN 0.605 nan 8.150 nan 0.000 0.438 5 I N 3.099 123.670 120.570 0.001 0.000 2.476 5 I HA 0.389 4.558 4.170 -0.002 0.000 0.281 5 I C -2.339 173.804 176.117 0.043 0.000 1.040 5 I CA -1.420 59.916 61.300 0.061 0.000 1.094 5 I CB 2.229 40.281 38.000 0.086 0.000 1.219 5 I HN 0.456 nan 8.210 nan 0.000 0.450 6 P HA 0.250 nan 4.420 nan 0.000 0.281 6 P C -0.829 176.482 177.300 0.019 0.000 1.281 6 P CA -0.846 62.270 63.100 0.027 0.000 0.811 6 P CB 1.204 32.921 31.700 0.028 0.000 1.154 7 K N 0.692 121.097 120.400 0.008 0.000 2.270 7 K HA 0.082 4.401 4.320 -0.002 0.000 0.276 7 K C 0.191 176.786 176.600 -0.009 0.000 1.023 7 K CA -0.256 56.030 56.287 -0.003 0.000 0.955 7 K CB 0.276 32.773 32.500 -0.004 0.000 0.975 7 K HN 0.303 nan 8.250 nan 0.000 0.471 8 E N 3.704 123.890 120.200 -0.024 0.000 2.299 8 E HA 0.001 4.350 4.350 -0.002 0.000 0.272 8 E C 0.382 176.965 176.600 -0.028 0.000 1.043 8 E CA 0.041 56.420 56.400 -0.035 0.000 0.895 8 E CB 0.971 30.634 29.700 -0.063 0.000 1.011 8 E HN 0.476 nan 8.360 nan 0.000 0.432 9 R N 2.097 122.584 120.500 -0.022 0.000 2.265 9 R HA 0.116 4.455 4.340 -0.002 0.000 0.194 9 R C 0.569 176.856 176.300 -0.022 0.000 0.931 9 R CA 0.039 56.128 56.100 -0.018 0.000 1.032 9 R CB 0.175 30.468 30.300 -0.011 0.000 0.980 9 R HN 0.338 nan 8.270 nan 0.000 0.497 10 R N 1.875 122.358 120.500 -0.028 0.000 2.679 10 R HA 0.081 4.420 4.340 -0.002 0.000 0.268 10 R C -2.144 174.138 176.300 -0.030 0.000 1.044 10 R CA -1.372 54.711 56.100 -0.030 0.000 1.105 10 R CB -0.280 29.997 30.300 -0.038 0.000 0.989 10 R HN -0.117 nan 8.270 nan 0.000 0.447 11 P HA -0.039 nan 4.420 nan 0.000 0.261 11 P C 0.513 177.797 177.300 -0.026 0.000 1.183 11 P CA 0.901 63.988 63.100 -0.022 0.000 0.761 11 P CB 0.574 32.264 31.700 -0.017 0.000 0.785 12 G N 1.975 110.758 108.800 -0.027 0.000 2.184 12 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.264 12 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.264 12 G C 0.251 175.127 174.900 -0.040 0.000 0.975 12 G CA 0.086 45.167 45.100 -0.031 0.000 0.642 12 G HN 0.615 nan 8.290 nan 0.000 0.536 13 E N 1.166 121.339 120.200 -0.045 0.000 2.070 13 E HA 0.475 4.824 4.350 -0.002 0.000 0.282 13 E C 0.653 177.218 176.600 -0.058 0.000 1.104 13 E CA -0.235 56.129 56.400 -0.059 0.000 0.876 13 E CB 0.378 30.037 29.700 -0.070 0.000 1.055 13 E HN 0.183 nan 8.360 nan 0.000 0.401 14 D N 3.596 123.961 120.400 -0.059 0.000 2.389 14 D HA 0.072 4.711 4.640 -0.002 0.000 0.206 14 D C 0.080 176.344 176.300 -0.060 0.000 1.055 14 D CA 0.117 54.086 54.000 -0.052 0.000 0.856 14 D CB 0.304 41.077 40.800 -0.045 0.000 0.957 14 D HN 0.337 nan 8.370 nan 0.000 0.509 15 R N 0.150 120.598 120.500 -0.087 0.000 2.707 15 R HA 0.453 4.792 4.340 -0.002 0.000 0.270 15 R C -0.322 175.907 176.300 -0.118 0.000 1.083 15 R CA -0.245 55.788 56.100 -0.112 0.000 1.182 15 R CB 1.451 31.644 30.300 -0.179 0.000 1.084 15 R HN -0.159 nan 8.270 nan 0.000 0.528 16 V N 0.068 119.917 119.914 -0.109 0.000 2.971 16 V HA 0.479 4.598 4.120 -0.002 0.000 0.309 16 V C -0.801 175.259 176.094 -0.057 0.000 1.130 16 V CA -0.503 61.755 62.300 -0.070 0.000 0.964 16 V CB 2.083 33.897 31.823 -0.015 0.000 1.029 16 V HN 0.881 nan 8.190 nan 0.000 0.427 17 A N 5.970 128.790 122.820 -0.001 0.000 3.019 17 A HA 0.666 4.984 4.320 -0.002 0.000 0.262 17 A C -0.241 177.522 177.584 0.297 0.000 1.509 17 A CA 0.218 52.337 52.037 0.138 0.000 1.159 17 A CB -0.875 18.250 19.000 0.208 0.000 1.042 17 A HN 0.946 nan 8.150 nan 0.000 0.641 18 I N -1.132 119.563 120.570 0.208 0.000 3.099 18 I HA 0.573 4.742 4.170 -0.002 0.000 0.308 18 I C -0.744 175.457 176.117 0.139 0.000 1.405 18 I CA 0.198 61.632 61.300 0.223 0.000 0.953 18 I CB 2.226 40.326 38.000 0.167 0.000 1.324 18 I HN 0.240 nan 8.210 nan 0.000 0.495 19 S N 3.385 119.162 115.700 0.127 0.000 2.565 19 S HA 0.649 5.118 4.470 -0.002 0.000 0.269 19 S C -2.766 171.876 174.600 0.069 0.000 1.153 19 S CA -0.975 57.276 58.200 0.084 0.000 0.835 19 S CB 1.843 65.091 63.200 0.079 0.000 1.122 19 S HN 0.370 nan 8.310 nan 0.000 0.462 20 P HA -0.111 nan 4.420 nan 0.000 0.215 20 P C 1.377 178.702 177.300 0.042 0.000 1.153 20 P CA 1.415 64.538 63.100 0.038 0.000 0.853 20 P CB 0.086 31.802 31.700 0.028 0.000 0.788 21 E N -0.383 119.844 120.200 0.045 0.000 2.110 21 E HA -0.141 4.207 4.350 -0.002 0.000 0.193 21 E C 1.703 178.341 176.600 0.063 0.000 0.988 21 E CA 1.081 57.509 56.400 0.046 0.000 0.804 21 E CB -0.218 29.507 29.700 0.042 0.000 0.745 21 E HN -0.009 nan 8.360 nan 0.000 0.458 22 V N 0.262 120.228 119.914 0.086 0.000 2.488 22 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 22 V C 2.391 178.535 176.094 0.083 0.000 1.046 22 V CA 1.003 63.376 62.300 0.121 0.000 1.053 22 V CB 0.039 31.987 31.823 0.208 0.000 0.679 22 V HN 0.178 nan 8.190 nan 0.000 0.458 23 V N 1.618 121.566 119.914 0.057 0.000 2.282 23 V HA -0.365 3.754 4.120 -0.002 0.000 0.249 23 V C 2.555 178.664 176.094 0.025 0.000 1.057 23 V CA 2.730 65.041 62.300 0.018 0.000 1.032 23 V CB -0.989 30.842 31.823 0.014 0.000 0.645 23 V HN 0.804 nan 8.190 nan 0.000 0.447 24 K N 0.032 120.453 120.400 0.035 0.000 2.057 24 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 24 K C 2.107 178.734 176.600 0.046 0.000 1.049 24 K CA 1.390 57.698 56.287 0.035 0.000 0.931 24 K CB -0.386 32.133 32.500 0.032 0.000 0.714 24 K HN 0.200 nan 8.250 nan 0.000 0.440 25 K N 1.246 121.680 120.400 0.056 0.000 2.057 25 K HA -0.052 4.267 4.320 -0.002 0.000 0.207 25 K C 2.238 178.894 176.600 0.093 0.000 1.049 25 K CA 1.346 57.675 56.287 0.071 0.000 0.931 25 K CB -0.524 32.025 32.500 0.081 0.000 0.714 25 K HN 0.256 nan 8.250 nan 0.000 0.440 26 L N 0.559 121.827 121.223 0.076 0.000 1.989 26 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 26 L C 2.496 179.486 176.870 0.200 0.000 1.071 26 L CA 0.990 55.892 54.840 0.103 0.000 0.749 26 L CB -0.718 41.268 42.059 -0.123 0.000 0.890 26 L HN -0.109 nan 8.230 nan 0.000 0.431 27 V N 0.365 120.342 119.914 0.105 0.000 2.287 27 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 27 V C 2.608 178.744 176.094 0.069 0.000 1.053 27 V CA 2.114 64.465 62.300 0.085 0.000 1.027 27 V CB -1.360 30.490 31.823 0.045 0.000 0.646 27 V HN 0.615 nan 8.190 nan 0.000 0.447 28 G N -0.522 108.316 108.800 0.063 0.000 2.462 28 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.220 28 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.220 28 G C 1.453 176.380 174.900 0.044 0.000 1.121 28 G CA 0.655 45.781 45.100 0.044 0.000 0.758 28 G HN 0.518 nan 8.290 nan 0.000 0.559 29 L N -0.138 121.139 121.223 0.090 0.000 2.554 29 L HA 0.262 4.601 4.340 -0.002 0.000 0.226 29 L C 2.025 178.849 176.870 -0.077 0.000 1.137 29 L CA 0.556 55.436 54.840 0.066 0.000 0.863 29 L CB 0.131 42.324 42.059 0.223 0.000 0.985 29 L HN 0.389 nan 8.230 nan 0.000 0.451 30 G N -0.871 107.889 108.800 -0.065 0.000 2.168 30 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.197 30 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.197 30 G C 0.073 174.843 174.900 -0.216 0.000 0.997 30 G CA -0.670 44.332 45.100 -0.163 0.000 0.658 30 G HN 0.116 nan 8.290 nan 0.000 0.513 31 F N 1.196 121.119 119.950 -0.044 0.000 2.382 31 F HA 0.534 5.060 4.527 -0.002 0.000 0.331 31 F C 0.964 176.728 175.800 -0.059 0.000 1.121 31 F CA -0.278 57.685 58.000 -0.062 0.000 1.183 31 F CB 0.952 39.891 39.000 -0.102 0.000 1.207 31 F HN 0.100 nan 8.300 nan 0.000 0.555 32 E N 1.927 122.218 120.200 0.151 0.000 2.089 32 E HA 0.383 4.732 4.350 -0.002 0.000 0.284 32 E C -1.581 175.049 176.600 0.049 0.000 1.023 32 E CA -0.451 55.990 56.400 0.069 0.000 0.819 32 E CB 0.900 30.623 29.700 0.038 0.000 1.076 32 E HN 0.400 nan 8.360 nan 0.000 0.396 33 V N 7.177 127.096 119.914 0.008 0.000 2.350 33 V HA 0.315 4.433 4.120 -0.002 0.000 0.276 33 V C 0.155 176.223 176.094 -0.043 0.000 1.028 33 V CA -0.518 61.749 62.300 -0.056 0.000 0.860 33 V CB 0.804 32.580 31.823 -0.078 0.000 0.990 33 V HN 0.643 nan 8.190 nan 0.000 0.453 34 I N 5.865 126.404 120.570 -0.053 0.000 2.354 34 I HA 0.619 4.788 4.170 -0.002 0.000 0.292 34 I C -0.406 175.694 176.117 -0.028 0.000 0.989 34 I CA -0.778 60.504 61.300 -0.030 0.000 1.188 34 I CB 1.880 39.869 38.000 -0.019 0.000 1.342 34 I HN 0.455 nan 8.210 nan 0.000 0.457 35 V N 5.456 125.362 119.914 -0.012 0.000 2.709 35 V HA 0.416 4.535 4.120 -0.002 0.000 0.308 35 V C -0.281 175.814 176.094 0.003 0.000 1.062 35 V CA -0.479 61.820 62.300 -0.002 0.000 0.901 35 V CB 1.970 33.797 31.823 0.005 0.000 1.003 35 V HN 0.900 nan 8.190 nan 0.000 0.425 36 E N 4.092 124.296 120.200 0.006 0.000 2.414 36 E HA 0.074 4.423 4.350 -0.002 0.000 0.263 36 E C 0.138 176.741 176.600 0.004 0.000 1.000 36 E CA -0.092 56.312 56.400 0.005 0.000 0.914 36 E CB 0.654 30.359 29.700 0.007 0.000 0.948 36 E HN 0.884 nan 8.360 nan 0.000 0.444 37 Q N 3.080 122.882 119.800 0.003 0.000 2.308 37 Q HA -0.050 4.289 4.340 -0.002 0.000 0.313 37 Q C 0.602 176.603 176.000 0.002 0.000 1.075 37 Q CA 1.118 56.922 55.803 0.002 0.000 0.995 37 Q CB 0.000 28.739 28.738 0.002 0.000 1.107 37 Q HN 0.897 nan 8.270 nan 0.000 0.380 38 G N 2.674 111.475 108.800 0.001 0.000 2.148 38 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.254 38 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.254 38 G C 0.667 175.566 174.900 -0.001 0.000 0.981 38 G CA 0.481 45.581 45.100 -0.000 0.000 0.670 38 G HN 0.947 nan 8.290 nan 0.000 0.528 39 A N -0.084 122.737 122.820 0.001 0.000 1.969 39 A HA 0.377 4.695 4.320 -0.002 0.000 0.218 39 A C 2.481 180.064 177.584 -0.003 0.000 1.169 39 A CA 2.214 54.251 52.037 0.000 0.000 0.635 39 A CB -0.428 18.577 19.000 0.008 0.000 0.810 39 A HN 1.599 nan 8.150 nan 0.000 0.445 40 G N -1.138 107.663 108.800 0.001 0.000 3.233 40 G HA2 0.271 4.230 3.960 -0.002 0.000 0.227 40 G HA3 0.271 4.230 3.960 -0.002 0.000 0.227 40 G C 1.070 175.968 174.900 -0.004 0.000 1.175 40 G CA 0.616 45.716 45.100 0.000 0.000 0.781 40 G HN 0.212 nan 8.290 nan 0.000 0.542 41 V N 1.469 121.379 119.914 -0.006 0.000 2.332 41 V HA -0.134 3.985 4.120 -0.002 0.000 0.248 41 V C 3.047 179.134 176.094 -0.012 0.000 1.055 41 V CA 2.345 64.640 62.300 -0.008 0.000 1.038 41 V CB -0.705 31.113 31.823 -0.008 0.000 0.651 41 V HN 0.413 nan 8.190 nan 0.000 0.450 42 G N -0.820 107.970 108.800 -0.017 0.000 2.448 42 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.219 42 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.219 42 G C 1.360 176.247 174.900 -0.021 0.000 1.127 42 G CA 0.815 45.902 45.100 -0.023 0.000 0.766 42 G HN 0.650 nan 8.290 nan 0.000 0.552 43 A N -0.368 122.442 122.820 -0.017 0.000 2.345 43 A HA 0.526 4.845 4.320 -0.002 0.000 0.225 43 A C 1.456 179.036 177.584 -0.006 0.000 1.243 43 A CA 0.974 53.004 52.037 -0.012 0.000 0.875 43 A CB -0.077 18.917 19.000 -0.010 0.000 0.929 43 A HN 0.647 nan 8.150 nan 0.000 0.502 44 S N -1.359 114.338 115.700 -0.006 0.000 3.635 44 S HA -0.160 4.309 4.470 -0.002 0.000 0.328 44 S C -0.055 174.546 174.600 0.002 0.000 1.135 44 S CA 1.070 59.268 58.200 -0.003 0.000 0.942 44 S CB -2.050 61.148 63.200 -0.003 0.000 0.930 44 S HN 0.592 nan 8.310 nan 0.000 0.512 45 I N 1.597 122.169 120.570 0.004 0.000 2.359 45 I HA 0.265 4.434 4.170 -0.002 0.000 0.284 45 I C 0.656 176.777 176.117 0.007 0.000 1.018 45 I CA -0.111 61.194 61.300 0.009 0.000 1.173 45 I CB 1.642 39.651 38.000 0.015 0.000 1.326 45 I HN 0.156 nan 8.210 nan 0.000 0.462 46 T N 2.773 117.331 114.554 0.007 0.000 2.828 46 T HA 0.068 4.417 4.350 -0.002 0.000 0.290 46 T C 1.027 175.731 174.700 0.007 0.000 1.019 46 T CA -0.251 61.852 62.100 0.005 0.000 1.031 46 T CB 0.851 69.722 68.868 0.004 0.000 1.001 46 T HN 0.530 nan 8.240 nan 0.000 0.531 47 D N 1.382 121.785 120.400 0.005 0.000 2.117 47 D HA -0.070 4.569 4.640 -0.002 0.000 0.197 47 D C 1.692 177.995 176.300 0.006 0.000 0.987 47 D CA 1.179 55.182 54.000 0.005 0.000 0.829 47 D CB -0.096 40.707 40.800 0.004 0.000 0.961 47 D HN 0.563 nan 8.370 nan 0.000 0.460 48 D N 0.162 120.565 120.400 0.005 0.000 2.144 48 D HA -0.088 4.551 4.640 -0.002 0.000 0.199 48 D C 1.960 178.264 176.300 0.007 0.000 0.984 48 D CA 1.133 55.136 54.000 0.005 0.000 0.834 48 D CB -0.211 40.592 40.800 0.005 0.000 0.955 48 D HN 0.153 nan 8.370 nan 0.000 0.465 49 A N 0.430 123.255 122.820 0.008 0.000 1.930 49 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 49 A C 2.369 179.960 177.584 0.012 0.000 1.175 49 A CA 0.745 52.788 52.037 0.010 0.000 0.627 49 A CB -0.590 18.417 19.000 0.011 0.000 0.815 49 A HN 0.195 nan 8.150 nan 0.000 0.443 50 L N -0.997 120.233 121.223 0.012 0.000 2.072 50 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 50 L C 2.748 179.624 176.870 0.010 0.000 1.079 50 L CA 1.617 56.465 54.840 0.013 0.000 0.752 50 L CB -0.861 41.205 42.059 0.012 0.000 0.906 50 L HN 0.300 nan 8.230 nan 0.000 0.436 51 T N 0.073 114.632 114.554 0.008 0.000 2.746 51 T HA -0.172 4.176 4.350 -0.002 0.000 0.267 51 T C 2.018 176.722 174.700 0.007 0.000 1.039 51 T CA 1.357 63.461 62.100 0.006 0.000 1.142 51 T CB -0.246 68.625 68.868 0.005 0.000 0.866 51 T HN 0.432 nan 8.240 nan 0.000 0.444 52 A N 1.268 124.093 122.820 0.008 0.000 1.972 52 A HA 0.167 4.485 4.320 -0.002 0.000 0.219 52 A C 2.479 180.070 177.584 0.010 0.000 1.169 52 A CA 1.675 53.717 52.037 0.009 0.000 0.635 52 A CB -0.806 18.199 19.000 0.009 0.000 0.810 52 A HN 0.513 nan 8.150 nan 0.000 0.446 53 A N -2.229 120.599 122.820 0.012 0.000 2.167 53 A HA 0.404 4.723 4.320 -0.002 0.000 0.214 53 A C 1.731 179.324 177.584 0.014 0.000 1.151 53 A CA 1.402 53.448 52.037 0.015 0.000 0.735 53 A CB -0.554 18.458 19.000 0.019 0.000 0.802 53 A HN 1.778 nan 8.150 nan 0.000 0.467 54 G N -2.690 106.117 108.800 0.011 0.000 2.205 54 G HA2 0.222 4.181 3.960 -0.002 0.000 0.180 54 G HA3 0.222 4.181 3.960 -0.002 0.000 0.180 54 G C 0.347 175.251 174.900 0.007 0.000 1.004 54 G CA 0.057 45.163 45.100 0.010 0.000 0.670 54 G HN 1.358 nan 8.290 nan 0.000 0.496 55 A N 0.161 122.983 122.820 0.004 0.000 2.332 55 A HA 0.751 5.070 4.320 -0.002 0.000 0.258 55 A C 0.527 178.111 177.584 -0.000 0.000 1.087 55 A CA 0.838 52.874 52.037 -0.002 0.000 0.802 55 A CB 0.545 19.543 19.000 -0.004 0.000 1.042 55 A HN 0.638 nan 8.150 nan 0.000 0.489 56 T N 2.668 117.220 114.554 -0.003 0.000 2.795 56 T HA 0.449 4.798 4.350 -0.002 0.000 0.282 56 T C -0.052 174.647 174.700 -0.002 0.000 0.980 56 T CA -0.140 61.960 62.100 -0.001 0.000 1.012 56 T CB 0.408 69.276 68.868 -0.001 0.000 0.936 56 T HN 0.368 nan 8.240 nan 0.000 0.457 57 I N 3.067 123.637 120.570 0.000 0.000 2.331 57 I HA 0.508 4.677 4.170 -0.002 0.000 0.292 57 I C 0.617 176.735 176.117 0.001 0.000 0.998 57 I CA -0.842 60.459 61.300 0.001 0.000 1.267 57 I CB 0.749 38.750 38.000 0.002 0.000 1.386 57 I HN 0.652 nan 8.210 nan 0.000 0.476 58 A N 4.372 127.193 122.820 0.001 0.000 2.312 58 A HA 0.516 4.835 4.320 -0.002 0.000 0.328 58 A C 0.920 178.505 177.584 0.002 0.000 1.158 58 A CA -0.245 51.793 52.037 0.002 0.000 0.821 58 A CB 0.947 19.949 19.000 0.002 0.000 1.170 58 A HN 0.791 nan 8.150 nan 0.000 0.490 59 S N 0.430 116.132 115.700 0.002 0.000 2.436 59 S HA 0.075 4.544 4.470 -0.002 0.000 0.228 59 S C 0.868 175.470 174.600 0.002 0.000 1.014 59 S CA 1.160 59.361 58.200 0.002 0.000 0.950 59 S CB -0.556 62.645 63.200 0.002 0.000 0.784 59 S HN 1.465 nan 8.310 nan 0.000 0.504 60 T N -3.268 111.288 114.554 0.003 0.000 2.887 60 T HA 0.826 5.175 4.350 -0.002 0.000 0.292 60 T C 1.011 175.714 174.700 0.005 0.000 1.087 60 T CA -0.388 61.714 62.100 0.004 0.000 1.009 60 T CB 1.359 70.229 68.868 0.004 0.000 1.203 60 T HN 0.116 nan 8.240 nan 0.000 0.518 61 A N 0.858 123.682 122.820 0.006 0.000 1.877 61 A HA 0.272 4.591 4.320 -0.002 0.000 0.216 61 A C 2.574 180.164 177.584 0.010 0.000 1.186 61 A CA 1.981 54.023 52.037 0.009 0.000 0.620 61 A CB -1.550 17.455 19.000 0.009 0.000 0.822 61 A HN 1.366 nan 8.150 nan 0.000 0.443 62 A N -0.693 122.132 122.820 0.009 0.000 1.908 62 A HA -0.251 4.067 4.320 -0.002 0.000 0.218 62 A C 2.235 179.825 177.584 0.009 0.000 1.181 62 A CA 1.918 53.961 52.037 0.009 0.000 0.627 62 A CB -0.620 18.385 19.000 0.008 0.000 0.818 62 A HN 0.693 nan 8.150 nan 0.000 0.445 63 Q N -0.609 119.196 119.800 0.007 0.000 2.119 63 Q HA -0.077 4.262 4.340 -0.002 0.000 0.201 63 Q C 2.136 178.140 176.000 0.006 0.000 0.972 63 Q CA 1.441 57.247 55.803 0.006 0.000 0.847 63 Q CB -0.324 28.417 28.738 0.005 0.000 0.903 63 Q HN 0.583 nan 8.270 nan 0.000 0.433 64 A N 0.432 123.256 122.820 0.007 0.000 1.898 64 A HA -0.124 4.194 4.320 -0.002 0.000 0.216 64 A C 1.836 179.424 177.584 0.008 0.000 1.181 64 A CA 1.060 53.100 52.037 0.005 0.000 0.620 64 A CB -0.334 18.669 19.000 0.006 0.000 0.819 64 A HN 0.406 nan 8.150 nan 0.000 0.442 65 L N 0.624 121.855 121.223 0.012 0.000 2.375 65 L HA -0.033 4.306 4.340 -0.002 0.000 0.215 65 L C 2.746 179.626 176.870 0.017 0.000 1.108 65 L CA 1.640 56.490 54.840 0.017 0.000 0.830 65 L CB -0.681 41.392 42.059 0.023 0.000 0.959 65 L HN 0.585 nan 8.230 nan 0.000 0.457 66 S N 0.118 115.827 115.700 0.014 0.000 2.393 66 S HA -0.360 4.109 4.470 -0.002 0.000 0.235 66 S C 1.617 176.226 174.600 0.015 0.000 1.061 66 S CA 1.924 60.132 58.200 0.014 0.000 1.129 66 S CB -0.613 62.593 63.200 0.010 0.000 1.011 66 S HN 0.633 nan 8.310 nan 0.000 0.436 67 Q N 1.058 120.867 119.800 0.015 0.000 2.219 67 Q HA 0.577 4.915 4.340 -0.002 0.000 0.209 67 Q C 0.258 176.271 176.000 0.022 0.000 0.854 67 Q CA 0.088 55.901 55.803 0.017 0.000 0.960 67 Q CB 0.648 29.395 28.738 0.014 0.000 1.116 67 Q HN 0.698 nan 8.270 nan 0.000 0.500 68 A N 1.096 123.929 122.820 0.022 0.000 2.488 68 A HA 0.014 4.333 4.320 -0.002 0.000 0.249 68 A C 0.335 177.943 177.584 0.039 0.000 1.083 68 A CA -0.102 51.950 52.037 0.024 0.000 0.768 68 A CB 0.304 19.312 19.000 0.013 0.000 1.017 68 A HN 0.168 nan 8.150 nan 0.000 0.496 69 D N 0.854 121.286 120.400 0.053 0.000 2.249 69 D HA 0.077 4.715 4.640 -0.002 0.000 0.205 69 D C -0.040 176.313 176.300 0.089 0.000 0.962 69 D CA 1.234 55.278 54.000 0.073 0.000 0.860 69 D CB 0.338 41.194 40.800 0.094 0.000 0.955 69 D HN 0.255 nan 8.370 nan 0.000 0.505 70 V N 1.375 121.328 119.914 0.064 0.000 2.686 70 V HA 0.291 4.410 4.120 -0.002 0.000 0.306 70 V C -0.321 175.782 176.094 0.015 0.000 1.065 70 V CA -0.804 61.533 62.300 0.062 0.000 0.894 70 V CB 2.867 34.694 31.823 0.006 0.000 1.004 70 V HN -0.271 nan 8.190 nan 0.000 0.424 71 V N 3.379 123.364 119.914 0.119 0.000 2.487 71 V HA 0.543 4.662 4.120 -0.002 0.000 0.298 71 V C -1.191 175.103 176.094 0.333 0.000 1.028 71 V CA -0.577 61.806 62.300 0.138 0.000 0.860 71 V CB 2.037 33.934 31.823 0.122 0.000 0.991 71 V HN 0.819 nan 8.190 nan 0.000 0.427 72 W N 5.076 126.408 121.300 0.053 0.000 2.529 72 W HA 0.771 5.429 4.660 -0.002 0.000 0.321 72 W C 0.076 176.641 176.519 0.077 0.000 1.047 72 W CA -1.260 56.134 57.345 0.081 0.000 1.216 72 W CB 1.715 31.218 29.460 0.073 0.000 1.357 72 W HN 0.651 nan 8.180 nan 0.000 0.489 73 K N -0.114 120.459 120.400 0.288 0.000 2.533 73 K HA 0.681 5.000 4.320 -0.002 0.000 0.284 73 K C -0.729 175.916 176.600 0.075 0.000 1.025 73 K CA -0.756 55.620 56.287 0.147 0.000 0.900 73 K CB 1.414 33.973 32.500 0.099 0.000 1.519 73 K HN 0.049 nan 8.250 nan 0.000 0.432 74 V N -0.091 119.751 119.914 -0.120 0.000 2.398 74 V HA -0.009 4.110 4.120 -0.002 0.000 0.236 74 V C 0.779 176.825 176.094 -0.080 0.000 1.054 74 V CA 0.821 62.896 62.300 -0.376 0.000 1.060 74 V CB -0.397 31.061 31.823 -0.608 0.000 0.707 74 V HN 0.626 nan 8.190 nan 0.000 0.480 75 Q N 0.722 120.475 119.800 -0.077 0.000 2.193 75 Q HA 0.373 4.712 4.340 -0.002 0.000 0.246 75 Q C -0.043 175.963 176.000 0.009 0.000 0.959 75 Q CA -0.730 55.047 55.803 -0.042 0.000 0.904 75 Q CB 1.148 29.834 28.738 -0.087 0.000 1.238 75 Q HN 0.524 nan 8.270 nan 0.000 0.469 76 R N 0.813 121.322 120.500 0.016 0.000 2.640 76 R HA 0.168 4.507 4.340 -0.002 0.000 0.270 76 R C -2.338 173.974 176.300 0.019 0.000 1.024 76 R CA -1.173 54.949 56.100 0.036 0.000 1.085 76 R CB -0.513 29.808 30.300 0.034 0.000 0.963 76 R HN 0.229 nan 8.270 nan 0.000 0.426 80 A N 0.554 123.376 122.820 0.003 0.000 1.940 80 A HA -0.036 4.282 4.320 -0.002 0.000 0.219 80 A C 1.966 179.550 177.584 0.000 0.000 1.176 80 A CA 1.865 53.903 52.037 0.002 0.000 0.631 80 A CB -0.973 18.028 19.000 0.002 0.000 0.814 80 A HN 0.848 nan 8.150 nan 0.000 0.446 81 E N 0.333 120.533 120.200 -0.000 0.000 2.268 81 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 81 E C 1.205 177.804 176.600 -0.002 0.000 0.995 81 E CA 1.143 57.543 56.400 -0.001 0.000 0.836 81 E CB -0.314 29.386 29.700 -0.001 0.000 0.763 81 E HN 0.799 nan 8.360 nan 0.000 0.491 82 E N -0.238 119.961 120.200 -0.002 0.000 2.489 82 E HA 0.106 4.455 4.350 -0.002 0.000 0.193 82 E C 1.042 177.641 176.600 -0.003 0.000 1.057 82 E CA 0.331 56.729 56.400 -0.003 0.000 0.866 82 E CB 0.476 30.173 29.700 -0.004 0.000 0.916 82 E HN 0.387 nan 8.360 nan 0.000 0.500 83 G N 1.702 110.500 108.800 -0.002 0.000 2.232 83 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.226 83 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.226 83 G C 0.535 175.434 174.900 -0.001 0.000 0.996 83 G CA 0.363 45.462 45.100 -0.002 0.000 0.626 83 G HN 0.288 nan 8.290 nan 0.000 0.509 84 T N 0.116 114.669 114.554 -0.000 0.000 3.078 84 T HA 0.464 4.812 4.350 -0.002 0.000 0.328 84 T C -1.545 173.157 174.700 0.002 0.000 0.987 84 T CA 0.135 62.235 62.100 0.001 0.000 1.049 84 T CB 1.412 70.279 68.868 -0.001 0.000 1.011 84 T HN 0.073 nan 8.240 nan 0.000 0.463 85 D N 3.775 124.177 120.400 0.004 0.000 2.455 85 D HA 0.177 4.816 4.640 -0.002 0.000 0.234 85 D C 1.118 177.423 176.300 0.008 0.000 1.224 85 D CA -0.076 53.927 54.000 0.006 0.000 0.999 85 D CB 0.791 41.594 40.800 0.005 0.000 1.072 85 D HN 0.717 nan 8.370 nan 0.000 0.514 86 E N 1.315 121.521 120.200 0.010 0.000 2.216 86 E HA -0.063 4.286 4.350 -0.002 0.000 0.192 86 E C 1.979 178.589 176.600 0.018 0.000 0.988 86 E CA 0.332 56.740 56.400 0.014 0.000 0.834 86 E CB 0.541 30.250 29.700 0.014 0.000 0.772 86 E HN 0.311 nan 8.360 nan 0.000 0.479 87 V N 1.608 121.532 119.914 0.017 0.000 2.407 87 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 87 V C 2.347 178.451 176.094 0.017 0.000 1.055 87 V CA 1.829 64.140 62.300 0.019 0.000 1.049 87 V CB -0.627 31.205 31.823 0.015 0.000 0.662 87 V HN 0.296 nan 8.190 nan 0.000 0.455 88 A N -0.550 122.278 122.820 0.014 0.000 2.125 88 A HA -0.091 4.228 4.320 -0.002 0.000 0.219 88 A C 1.960 179.552 177.584 0.014 0.000 1.156 88 A CA 1.269 53.314 52.037 0.012 0.000 0.671 88 A CB -0.371 18.635 19.000 0.009 0.000 0.794 88 A HN 0.426 nan 8.150 nan 0.000 0.459 89 L N -0.495 120.737 121.223 0.016 0.000 2.418 89 L HA 0.241 4.580 4.340 -0.002 0.000 0.218 89 L C 0.684 177.567 176.870 0.022 0.000 1.125 89 L CA 0.560 55.410 54.840 0.017 0.000 0.835 89 L CB -0.551 41.518 42.059 0.017 0.000 0.953 89 L HN 0.303 nan 8.230 nan 0.000 0.454 90 I N 0.254 120.839 120.570 0.025 0.000 2.416 90 I HA 0.039 4.208 4.170 -0.002 0.000 0.288 90 I C 0.910 177.043 176.117 0.027 0.000 1.051 90 I CA -0.264 61.054 61.300 0.031 0.000 1.375 90 I CB 0.544 38.567 38.000 0.039 0.000 1.407 90 I HN 0.009 nan 8.210 nan 0.000 0.516 91 K N 6.070 126.488 120.400 0.029 0.000 2.485 91 K HA 0.023 4.342 4.320 -0.002 0.000 0.277 91 K C -0.096 176.520 176.600 0.026 0.000 0.990 91 K CA -0.104 56.198 56.287 0.026 0.000 0.994 91 K CB 0.477 32.993 32.500 0.028 0.000 0.906 91 K HN 0.510 nan 8.250 nan 0.000 0.488 92 E N 1.407 121.619 120.200 0.021 0.000 2.415 92 E HA 0.010 4.359 4.350 -0.002 0.000 0.263 92 E C 0.786 177.399 176.600 0.022 0.000 0.995 92 E CA 0.749 57.160 56.400 0.019 0.000 0.915 92 E CB 0.473 30.182 29.700 0.014 0.000 0.951 92 E HN 0.916 nan 8.360 nan 0.000 0.449 93 G N 1.925 110.738 108.800 0.022 0.000 2.176 93 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.253 93 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.253 93 G C 0.445 175.368 174.900 0.038 0.000 0.979 93 G CA 0.049 45.165 45.100 0.026 0.000 0.641 93 G HN 0.787 nan 8.290 nan 0.000 0.530 94 A N -0.683 122.163 122.820 0.043 0.000 2.310 94 A HA 0.741 5.060 4.320 -0.002 0.000 0.260 94 A C 0.549 178.179 177.584 0.077 0.000 1.112 94 A CA 0.507 52.582 52.037 0.063 0.000 0.804 94 A CB 0.847 19.883 19.000 0.061 0.000 1.081 94 A HN 1.154 nan 8.150 nan 0.000 0.499 95 V N 0.555 120.539 119.914 0.117 0.000 2.483 95 V HA 0.513 4.632 4.120 -0.002 0.000 0.295 95 V C -0.074 176.136 176.094 0.192 0.000 1.035 95 V CA -0.284 62.119 62.300 0.171 0.000 0.896 95 V CB 1.066 33.047 31.823 0.264 0.000 0.986 95 V HN 0.843 nan 8.190 nan 0.000 0.447 99 H N 1.680 120.859 119.070 0.182 0.000 3.067 99 H HA 0.378 4.933 4.556 -0.002 0.000 0.265 99 H C 0.630 175.995 175.328 0.062 0.000 1.234 99 H CA -0.105 56.011 56.048 0.113 0.000 1.452 99 H CB 0.467 30.328 29.762 0.166 0.000 1.527 99 H HN 0.691 nan 8.280 nan 0.000 0.486 100 L N 3.380 124.769 121.223 0.276 0.000 2.418 100 L HA 0.042 4.381 4.340 -0.002 0.000 0.218 100 L C 1.329 178.304 176.870 0.175 0.000 1.125 100 L CA 0.868 55.812 54.840 0.173 0.000 0.835 100 L CB -0.047 42.070 42.059 0.097 0.000 0.953 100 L HN 0.948 nan 8.230 nan 0.000 0.454 101 G N -0.003 108.979 108.800 0.303 0.000 2.323 101 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.292 101 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.292 101 G C 1.090 176.051 174.900 0.102 0.000 1.040 101 G CA 0.558 45.771 45.100 0.189 0.000 0.942 101 G HN 0.499 nan 8.290 nan 0.000 0.506 102 A N -0.400 122.474 122.820 0.091 0.000 1.883 102 A HA 0.050 4.369 4.320 -0.002 0.000 0.217 102 A C 2.505 180.121 177.584 0.053 0.000 1.186 102 A CA 1.783 53.858 52.037 0.063 0.000 0.624 102 A CB -0.300 18.737 19.000 0.063 0.000 0.822 102 A HN 0.887 nan 8.150 nan 0.000 0.444 103 L N -1.179 120.080 121.223 0.059 0.000 2.191 103 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 103 L C 2.282 179.166 176.870 0.024 0.000 1.103 103 L CA 1.634 56.500 54.840 0.044 0.000 0.769 103 L CB -0.579 41.510 42.059 0.049 0.000 0.908 103 L HN 0.344 nan 8.230 nan 0.000 0.438 104 T N -1.377 113.194 114.554 0.029 0.000 3.040 104 T HA 0.127 4.476 4.350 -0.002 0.000 0.250 104 T C 0.710 175.418 174.700 0.013 0.000 1.058 104 T CA 0.095 62.206 62.100 0.017 0.000 0.988 104 T CB 0.107 68.987 68.868 0.021 0.000 0.993 104 T HN 0.203 nan 8.240 nan 0.000 0.519 105 N N 1.629 120.340 118.700 0.019 0.000 2.844 105 N HA 0.228 4.967 4.740 -0.002 0.000 0.268 105 N C 0.779 176.296 175.510 0.011 0.000 1.574 105 N CA -0.142 52.916 53.050 0.013 0.000 0.838 105 N CB 1.200 39.697 38.487 0.017 0.000 1.177 105 N HN 0.196 nan 8.380 nan 0.000 0.495 106 R N 1.757 122.260 120.500 0.004 0.000 2.081 106 R HA -0.036 4.303 4.340 -0.002 0.000 0.235 106 R C -0.853 175.447 176.300 -0.000 0.000 1.131 106 R CA 1.603 57.703 56.100 -0.001 0.000 0.960 106 R CB -0.490 29.805 30.300 -0.008 0.000 0.856 106 R HN 0.176 nan 8.270 nan 0.000 0.436 107 P HA -0.148 nan 4.420 nan 0.000 0.218 107 P C 1.410 178.712 177.300 0.003 0.000 1.148 107 P CA 0.848 63.948 63.100 0.000 0.000 0.822 107 P CB -0.061 31.639 31.700 -0.001 0.000 0.784 108 V N -0.365 119.553 119.914 0.007 0.000 2.358 108 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 108 V C 2.232 178.332 176.094 0.010 0.000 1.047 108 V CA 1.649 63.955 62.300 0.010 0.000 1.035 108 V CB -0.835 30.997 31.823 0.015 0.000 0.658 108 V HN -0.098 nan 8.190 nan 0.000 0.452 109 V N 0.333 120.252 119.914 0.009 0.000 2.295 109 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 109 V C 2.427 178.520 176.094 -0.001 0.000 1.049 109 V CA 2.509 64.811 62.300 0.005 0.000 1.024 109 V CB -0.846 30.980 31.823 0.005 0.000 0.648 109 V HN 0.652 nan 8.190 nan 0.000 0.447 110 E N 0.555 120.754 120.200 -0.001 0.000 2.077 110 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 110 E C 2.340 178.940 176.600 -0.001 0.000 0.989 110 E CA 1.344 57.742 56.400 -0.003 0.000 0.800 110 E CB -0.398 29.300 29.700 -0.004 0.000 0.746 110 E HN 0.602 nan 8.360 nan 0.000 0.452 111 A N 1.217 124.038 122.820 0.002 0.000 1.902 111 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 111 A C 2.212 179.799 177.584 0.005 0.000 1.181 111 A CA 1.102 53.141 52.037 0.004 0.000 0.623 111 A CB -0.628 18.375 19.000 0.005 0.000 0.818 111 A HN 0.122 nan 8.150 nan 0.000 0.443 112 L N -0.825 120.401 121.223 0.005 0.000 2.046 112 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 112 L C 2.770 179.639 176.870 -0.001 0.000 1.077 112 L CA 1.717 56.560 54.840 0.004 0.000 0.747 112 L CB -0.899 41.162 42.059 0.003 0.000 0.896 112 L HN 0.326 nan 8.230 nan 0.000 0.432 113 T N -0.570 113.981 114.554 -0.005 0.000 2.759 113 T HA -0.217 4.131 4.350 -0.002 0.000 0.269 113 T C 1.902 176.600 174.700 -0.003 0.000 1.042 113 T CA 1.280 63.376 62.100 -0.007 0.000 1.140 113 T CB -0.122 68.741 68.868 -0.008 0.000 0.864 113 T HN 0.250 nan 8.240 nan 0.000 0.455 114 K N 0.520 120.919 120.400 -0.001 0.000 2.209 114 K HA 0.018 4.337 4.320 -0.002 0.000 0.204 114 K C 2.135 178.736 176.600 0.003 0.000 1.048 114 K CA 0.905 57.192 56.287 0.001 0.000 0.940 114 K CB 0.002 32.503 32.500 0.002 0.000 0.729 114 K HN 0.201 nan 8.250 nan 0.000 0.451 115 R N 0.371 120.873 120.500 0.004 0.000 2.359 115 R HA 0.122 4.461 4.340 -0.002 0.000 0.231 115 R C -0.283 176.021 176.300 0.007 0.000 0.913 115 R CA 0.031 56.135 56.100 0.007 0.000 1.075 115 R CB 0.308 30.614 30.300 0.010 0.000 1.087 115 R HN 0.038 nan 8.270 nan 0.000 0.515 116 K N 0.842 121.244 120.400 0.003 0.000 3.071 116 K HA -0.183 4.136 4.320 -0.002 0.000 0.265 116 K C -0.528 176.072 176.600 0.001 0.000 1.060 116 K CA 0.589 56.876 56.287 0.001 0.000 0.767 116 K CB -1.431 31.072 32.500 0.004 0.000 1.241 116 K HN 0.278 nan 8.250 nan 0.000 0.486 117 I N 0.874 121.443 120.570 -0.002 0.000 2.472 117 I HA 0.033 4.202 4.170 -0.002 0.000 0.290 117 I C 0.937 177.036 176.117 -0.030 0.000 1.016 117 I CA -0.136 61.164 61.300 -0.000 0.000 1.348 117 I CB 1.414 39.420 38.000 0.011 0.000 1.417 117 I HN -0.037 nan 8.210 nan 0.000 0.521 118 T N 6.039 120.570 114.554 -0.040 0.000 2.729 118 T HA 0.498 4.847 4.350 -0.002 0.000 0.296 118 T C -0.061 174.517 174.700 -0.204 0.000 0.928 118 T CA -0.469 61.546 62.100 -0.141 0.000 1.045 118 T CB 0.660 69.453 68.868 -0.125 0.000 0.902 118 T HN 0.647 nan 8.240 nan 0.000 0.500 119 A N 4.075 126.733 122.820 -0.271 0.000 2.303 119 A HA 0.670 4.989 4.320 -0.002 0.000 0.320 119 A C -1.137 176.255 177.584 -0.319 0.000 1.192 119 A CA -0.715 51.211 52.037 -0.184 0.000 0.821 119 A CB 0.539 19.501 19.000 -0.064 0.000 1.188 119 A HN 0.854 nan 8.150 nan 0.000 0.492 120 Y N 2.022 122.359 120.300 0.063 0.000 2.385 120 Y HA 0.509 5.058 4.550 -0.002 0.000 0.341 120 Y C 0.894 176.756 175.900 -0.063 0.000 0.965 120 Y CA -0.017 58.094 58.100 0.019 0.000 1.180 120 Y CB 1.430 39.950 38.460 0.099 0.000 1.139 120 Y HN 0.860 nan 8.280 nan 0.000 0.502 127 R N 2.312 122.815 120.500 0.006 0.000 4.164 127 R HA 0.312 4.651 4.340 -0.002 0.000 0.195 127 R C 0.214 176.501 176.300 -0.021 0.000 1.712 127 R CA 0.090 56.183 56.100 -0.011 0.000 1.457 127 R CB -0.759 29.543 30.300 0.002 0.000 1.387 127 R HN 0.507 nan 8.270 nan 0.000 0.785 128 I N -2.501 118.057 120.570 -0.019 0.000 2.569 128 I HA 0.289 4.457 4.170 -0.002 0.000 0.296 128 I C 1.300 177.404 176.117 -0.022 0.000 1.028 128 I CA -0.814 60.476 61.300 -0.017 0.000 1.082 128 I CB 2.291 40.289 38.000 -0.005 0.000 1.264 128 I HN 0.004 nan 8.210 nan 0.000 0.429 129 S N 4.499 120.185 115.700 -0.023 0.000 2.400 129 S HA -0.241 4.228 4.470 -0.002 0.000 0.232 129 S C 1.763 176.351 174.600 -0.020 0.000 1.025 129 S CA 1.320 59.504 58.200 -0.025 0.000 0.993 129 S CB -0.559 62.627 63.200 -0.025 0.000 0.808 129 S HN 0.928 nan 8.310 nan 0.000 0.478 130 R N 1.544 122.036 120.500 -0.013 0.000 2.285 130 R HA 0.274 4.613 4.340 -0.002 0.000 0.213 130 R C 1.752 178.049 176.300 -0.005 0.000 1.068 130 R CA 0.949 57.043 56.100 -0.010 0.000 1.004 130 R CB -0.482 29.814 30.300 -0.007 0.000 0.873 130 R HN 0.446 nan 8.270 nan 0.000 0.467 131 A N 0.602 123.419 122.820 -0.005 0.000 2.345 131 A HA 0.126 4.445 4.320 -0.002 0.000 0.225 131 A C 1.483 179.052 177.584 -0.026 0.000 1.243 131 A CA -0.328 51.708 52.037 -0.001 0.000 0.875 131 A CB 0.125 19.127 19.000 0.003 0.000 0.929 131 A HN 0.200 nan 8.150 nan 0.000 0.502 132 Q N 0.919 120.701 119.800 -0.030 0.000 2.124 132 Q HA -0.087 4.252 4.340 -0.002 0.000 0.202 132 Q C 1.634 177.607 176.000 -0.046 0.000 0.977 132 Q CA 1.285 57.064 55.803 -0.041 0.000 0.850 132 Q CB -0.450 28.266 28.738 -0.037 0.000 0.901 132 Q HN 0.773 nan 8.270 nan 0.000 0.429 136 I N 0.963 121.366 120.570 -0.278 0.000 2.439 136 I HA 0.001 4.169 4.170 -0.002 0.000 0.251 136 I C 1.497 177.555 176.117 -0.099 0.000 1.139 136 I CA 0.427 61.556 61.300 -0.286 0.000 1.438 136 I CB -0.175 37.524 38.000 -0.501 0.000 1.085 136 I HN 0.376 nan 8.210 nan 0.000 0.427 137 L N 1.574 122.746 121.223 -0.084 0.000 2.046 137 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 137 L C 2.987 179.870 176.870 0.022 0.000 1.077 137 L CA 1.874 56.715 54.840 0.001 0.000 0.747 137 L CB -0.674 41.390 42.059 0.008 0.000 0.896 137 L HN 0.546 nan 8.230 nan 0.000 0.432 138 S N -1.073 114.622 115.700 -0.007 0.000 2.414 138 S HA -0.126 4.343 4.470 -0.002 0.000 0.227 138 S C 2.178 176.782 174.600 0.006 0.000 1.022 138 S CA 0.762 58.964 58.200 0.003 0.000 0.958 138 S CB -0.331 62.859 63.200 -0.016 0.000 0.797 138 S HN 0.499 nan 8.310 nan 0.000 0.493 139 S N 1.581 117.275 115.700 -0.011 0.000 2.383 139 S HA -0.099 4.370 4.470 -0.002 0.000 0.227 139 S C 2.013 176.639 174.600 0.045 0.000 1.026 139 S CA 0.726 58.928 58.200 0.004 0.000 0.981 139 S CB -0.577 62.611 63.200 -0.020 0.000 0.818 139 S HN 0.482 nan 8.310 nan 0.000 0.472 140 Q N 1.310 121.153 119.800 0.072 0.000 2.137 140 Q HA 0.156 4.495 4.340 -0.002 0.000 0.198 140 Q C 2.541 178.595 176.000 0.090 0.000 0.960 140 Q CA 1.253 57.120 55.803 0.106 0.000 0.847 140 Q CB -0.949 27.886 28.738 0.162 0.000 0.915 140 Q HN 0.592 nan 8.270 nan 0.000 0.448 141 S N 1.591 117.339 115.700 0.081 0.000 2.370 141 S HA -0.124 4.345 4.470 -0.002 0.000 0.226 141 S C 1.720 176.367 174.600 0.079 0.000 1.033 141 S CA 0.912 59.160 58.200 0.080 0.000 1.011 141 S CB -0.175 63.068 63.200 0.072 0.000 0.852 141 S HN 0.378 nan 8.310 nan 0.000 0.457 142 N N 1.345 120.084 118.700 0.065 0.000 2.036 142 N HA -0.086 4.653 4.740 -0.002 0.000 0.195 142 N C 1.696 177.261 175.510 0.091 0.000 1.037 142 N CA 1.244 54.333 53.050 0.065 0.000 0.855 142 N CB -0.467 38.044 38.487 0.039 0.000 1.033 142 N HN 0.362 nan 8.380 nan 0.000 0.423 143 L N 0.622 121.896 121.223 0.086 0.000 2.141 143 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 143 L C 2.487 179.456 176.870 0.166 0.000 1.094 143 L CA 0.835 55.744 54.840 0.115 0.000 0.763 143 L CB -0.404 41.701 42.059 0.077 0.000 0.908 143 L HN 0.105 nan 8.230 nan 0.000 0.437 144 A N 0.405 123.298 122.820 0.121 0.000 1.930 144 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 144 A C 2.408 180.055 177.584 0.105 0.000 1.175 144 A CA 1.610 53.711 52.037 0.107 0.000 0.627 144 A CB -1.104 17.949 19.000 0.089 0.000 0.815 144 A HN 0.424 nan 8.150 nan 0.000 0.443 145 G N -1.537 107.331 108.800 0.114 0.000 2.408 145 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.217 145 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.217 145 G C 1.531 176.497 174.900 0.110 0.000 1.150 145 G CA 1.234 46.396 45.100 0.103 0.000 0.776 145 G HN 0.640 nan 8.290 nan 0.000 0.542 146 Y N 1.541 121.862 120.300 0.035 0.000 2.145 146 Y HA -0.096 4.453 4.550 -0.002 0.000 0.286 146 Y C 2.871 178.782 175.900 0.019 0.000 1.145 146 Y CA 2.081 60.196 58.100 0.024 0.000 1.148 146 Y CB -0.252 38.217 38.460 0.015 0.000 0.981 146 Y HN 0.136 nan 8.280 nan 0.000 0.507 147 R N 1.143 121.629 120.500 -0.023 0.000 2.105 147 R HA -0.125 4.214 4.340 -0.002 0.000 0.239 147 R C 2.324 178.548 176.300 -0.126 0.000 1.135 147 R CA 1.527 57.552 56.100 -0.125 0.000 0.967 147 R CB -1.100 29.231 30.300 0.052 0.000 0.861 147 R HN 0.508 nan 8.270 nan 0.000 0.442 148 A N -0.360 122.436 122.820 -0.040 0.000 1.892 148 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 148 A C 2.303 179.870 177.584 -0.027 0.000 1.188 148 A CA 1.977 54.015 52.037 0.002 0.000 0.631 148 A CB -0.812 18.211 19.000 0.039 0.000 0.822 148 A HN 0.193 nan 8.150 nan 0.000 0.447 149 V N 0.421 120.283 119.914 -0.088 0.000 2.427 149 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 149 V C 2.408 178.374 176.094 -0.213 0.000 1.051 149 V CA 1.612 63.855 62.300 -0.094 0.000 1.048 149 V CB -0.647 31.115 31.823 -0.101 0.000 0.666 149 V HN 0.510 nan 8.190 nan 0.000 0.456 150 I N 0.265 120.637 120.570 -0.330 0.000 2.252 150 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 150 I C 2.242 178.303 176.117 -0.093 0.000 1.102 150 I CA 1.546 62.676 61.300 -0.285 0.000 1.385 150 I CB -1.255 36.521 38.000 -0.374 0.000 1.064 150 I HN 0.340 nan 8.210 nan 0.000 0.414 151 D N 0.761 121.133 120.400 -0.047 0.000 2.144 151 D HA -0.085 4.554 4.640 -0.002 0.000 0.200 151 D C 2.277 178.665 176.300 0.147 0.000 0.978 151 D CA 1.399 55.442 54.000 0.073 0.000 0.833 151 D CB -0.355 40.515 40.800 0.117 0.000 0.961 151 D HN 0.349 nan 8.370 nan 0.000 0.470 152 G N 0.952 109.814 108.800 0.104 0.000 2.421 152 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.216 152 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.216 152 G C 1.723 176.764 174.900 0.236 0.000 1.171 152 G CA 1.232 46.425 45.100 0.154 0.000 0.775 152 G HN 0.382 nan 8.290 nan 0.000 0.543 153 A N -0.318 122.584 122.820 0.137 0.000 1.933 153 A HA -0.009 4.309 4.320 -0.002 0.000 0.218 153 A C 2.201 179.899 177.584 0.190 0.000 1.175 153 A CA 1.643 53.752 52.037 0.121 0.000 0.628 153 A CB -0.602 18.159 19.000 -0.399 0.000 0.814 153 A HN 0.478 nan 8.150 nan 0.000 0.444 154 Y N 0.665 120.993 120.300 0.046 0.000 2.200 154 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 154 Y C 2.121 178.081 175.900 0.100 0.000 1.137 154 Y CA 1.999 60.131 58.100 0.053 0.000 1.163 154 Y CB 0.131 38.607 38.460 0.026 0.000 0.988 154 Y HN 0.312 nan 8.280 nan 0.000 0.518 155 E N -0.489 119.859 120.200 0.246 0.000 2.371 155 E HA -0.075 4.273 4.350 -0.002 0.000 0.194 155 E C -0.224 176.493 176.600 0.195 0.000 1.012 155 E CA 0.146 56.654 56.400 0.180 0.000 0.860 155 E CB -0.312 29.517 29.700 0.215 0.000 0.811 155 E HN 0.229 nan 8.360 nan 0.000 0.502 156 F N 1.121 121.106 119.950 0.059 0.000 2.396 156 F HA 0.342 4.870 4.527 0.002 0.000 0.343 156 F C 0.974 176.789 175.800 0.024 0.000 1.104 156 F CA -0.994 57.045 58.000 0.065 0.000 1.161 156 F CB 1.178 40.269 39.000 0.152 0.000 1.146 156 F HN -0.176 nan 8.300 nan 0.000 0.522 157 A N 6.732 129.245 122.820 -0.513 0.000 2.370 157 A HA 0.327 4.646 4.320 -0.002 0.000 0.238 157 A C 0.653 177.909 177.584 -0.546 0.000 1.289 157 A CA -0.140 51.643 52.037 -0.424 0.000 0.885 157 A CB -0.354 18.483 19.000 -0.270 0.000 0.961 157 A HN 0.700 nan 8.150 nan 0.000 0.499 158 R N -1.326 118.636 120.500 -0.897 0.000 2.888 158 R HA 0.699 5.038 4.340 -0.002 0.000 0.266 158 R C -0.374 175.885 176.300 -0.068 0.000 1.020 158 R CA -0.447 55.370 56.100 -0.472 0.000 0.963 158 R CB 1.685 31.710 30.300 -0.458 0.000 1.197 158 R HN 0.207 nan 8.270 nan 0.000 0.481 159 A N 0.701 123.564 122.820 0.072 0.000 2.304 159 A HA 0.318 4.637 4.320 -0.002 0.000 0.271 159 A C 0.242 178.045 177.584 0.365 0.000 1.091 159 A CA -0.310 51.854 52.037 0.211 0.000 0.812 159 A CB 0.132 19.207 19.000 0.126 0.000 1.056 159 A HN 0.666 nan 8.150 nan 0.000 0.489 160 F N 1.138 121.171 119.950 0.140 0.000 2.084 160 F HA 0.028 4.553 4.527 -0.003 0.000 0.296 160 F C -0.855 174.994 175.800 0.083 0.000 1.111 160 F CA 0.973 59.045 58.000 0.121 0.000 1.224 160 F CB -0.961 38.087 39.000 0.080 0.000 0.991 160 F HN 0.351 nan 8.300 nan 0.000 0.471 166 A N 0.374 123.197 122.820 0.005 0.000 1.972 166 A HA 0.350 4.669 4.320 -0.002 0.000 0.219 166 A C 2.465 180.051 177.584 0.003 0.000 1.169 166 A CA 2.319 54.358 52.037 0.004 0.000 0.635 166 A CB -1.418 17.584 19.000 0.003 0.000 0.810 166 A HN 1.609 nan 8.150 nan 0.000 0.446 167 A N -1.675 121.146 122.820 0.002 0.000 2.067 167 A HA 0.458 4.777 4.320 -0.002 0.000 0.217 167 A C 1.319 178.904 177.584 0.001 0.000 1.156 167 A CA 1.581 53.618 52.037 0.001 0.000 0.683 167 A CB -0.567 18.433 19.000 -0.001 0.000 0.808 167 A HN 1.902 nan 8.150 nan 0.000 0.455 168 G N -3.091 105.710 108.800 0.002 0.000 2.368 168 G HA2 0.359 4.318 3.960 -0.002 0.000 0.302 168 G HA3 0.359 4.318 3.960 -0.002 0.000 0.302 168 G C -0.798 174.104 174.900 0.004 0.000 1.329 168 G CA -0.235 44.866 45.100 0.002 0.000 0.935 168 G HN 0.268 nan 8.290 nan 0.000 0.590 169 T N -0.161 114.396 114.554 0.005 0.000 2.829 169 T HA 0.639 4.988 4.350 -0.002 0.000 0.282 169 T C -0.456 174.249 174.700 0.007 0.000 0.990 169 T CA -0.365 61.739 62.100 0.007 0.000 1.028 169 T CB 1.795 70.667 68.868 0.008 0.000 0.951 169 T HN 0.794 nan 8.240 nan 0.000 0.460 170 V N 5.936 125.856 119.914 0.011 0.000 2.495 170 V HA 0.496 4.615 4.120 -0.002 0.000 0.298 170 V C -1.843 174.262 176.094 0.018 0.000 1.031 170 V CA -1.907 60.400 62.300 0.011 0.000 0.871 170 V CB 2.003 33.831 31.823 0.008 0.000 0.988 170 V HN 0.794 nan 8.190 nan 0.000 0.432 171 P HA 0.357 nan 4.420 nan 0.000 0.272 171 P C -2.723 174.595 177.300 0.029 0.000 1.240 171 P CA -1.081 62.030 63.100 0.019 0.000 0.791 171 P CB 0.152 31.861 31.700 0.015 0.000 0.978 172 P HA 0.189 nan 4.420 nan 0.000 0.277 172 P C -0.607 176.680 177.300 -0.021 0.000 1.271 172 P CA -0.361 62.745 63.100 0.010 0.000 0.795 172 P CB 0.420 32.115 31.700 -0.009 0.000 1.101 173 A N 1.669 124.422 122.820 -0.111 0.000 2.371 173 A HA 0.299 4.617 4.320 -0.002 0.000 0.257 173 A C 0.310 177.701 177.584 -0.322 0.000 1.089 173 A CA -0.352 51.512 52.037 -0.289 0.000 0.794 173 A CB -0.135 18.349 19.000 -0.859 0.000 1.029 173 A HN 0.446 nan 8.150 nan 0.000 0.488 174 R N 1.140 121.466 120.500 -0.289 0.000 2.295 174 R HA 0.520 4.859 4.340 -0.002 0.000 0.324 174 R C -1.379 174.759 176.300 -0.271 0.000 0.968 174 R CA -0.451 55.516 56.100 -0.221 0.000 0.837 174 R CB 1.727 31.948 30.300 -0.132 0.000 1.133 174 R HN 0.461 nan 8.270 nan 0.000 0.450 175 V N 4.638 124.415 119.914 -0.228 0.000 2.555 175 V HA 0.382 4.501 4.120 -0.002 0.000 0.302 175 V C -0.885 175.138 176.094 -0.118 0.000 1.038 175 V CA -0.918 61.273 62.300 -0.181 0.000 0.887 175 V CB 1.892 33.623 31.823 -0.153 0.000 0.991 175 V HN 0.448 nan 8.190 nan 0.000 0.434 176 L N 6.563 127.732 121.223 -0.091 0.000 2.343 176 L HA 0.671 5.010 4.340 -0.002 0.000 0.278 176 L C -0.668 176.148 176.870 -0.089 0.000 0.996 176 L CA -0.252 54.504 54.840 -0.140 0.000 0.831 176 L CB 1.753 43.709 42.059 -0.172 0.000 1.232 176 L HN 0.410 nan 8.230 nan 0.000 0.413 177 V N 6.258 126.095 119.914 -0.128 0.000 2.333 177 V HA 0.382 4.501 4.120 -0.002 0.000 0.274 177 V C -0.306 175.744 176.094 -0.073 0.000 1.028 177 V CA -0.212 62.078 62.300 -0.017 0.000 0.851 177 V CB 0.728 32.560 31.823 0.015 0.000 1.000 177 V HN 0.545 nan 8.190 nan 0.000 0.456 178 F N 3.388 123.335 119.950 -0.005 0.000 2.375 178 F HA 0.662 5.187 4.527 -0.003 0.000 0.362 178 F C 0.964 176.781 175.800 0.028 0.000 1.129 178 F CA 0.093 58.093 58.000 0.000 0.000 1.154 178 F CB 1.302 40.302 39.000 0.000 0.000 1.205 178 F HN 0.745 nan 8.300 nan 0.000 0.513 179 G N 2.329 111.234 108.800 0.174 0.000 3.380 179 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.685 179 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.685 179 G C -1.138 173.834 174.900 0.120 0.000 1.136 179 G CA -1.135 44.055 45.100 0.149 0.000 1.011 179 G HN 0.550 nan 8.290 nan 0.000 0.471 180 V N 3.478 123.463 119.914 0.119 0.000 2.435 180 V HA 0.652 4.771 4.120 -0.002 0.000 0.263 180 V C 1.364 177.509 176.094 0.086 0.000 1.087 180 V CA 0.473 62.837 62.300 0.107 0.000 1.253 180 V CB 0.203 32.108 31.823 0.137 0.000 1.462 180 V HN 1.214 nan 8.190 nan 0.000 0.547 181 G N 0.583 109.431 108.800 0.080 0.000 2.695 181 G HA2 0.382 4.341 3.960 -0.002 0.000 0.213 181 G HA3 0.382 4.341 3.960 -0.002 0.000 0.213 181 G C 1.084 176.015 174.900 0.051 0.000 1.406 181 G CA 0.057 45.192 45.100 0.059 0.000 1.049 181 G HN 0.097 nan 8.290 nan 0.000 0.573 182 V N 1.034 120.975 119.914 0.044 0.000 2.295 182 V HA -0.149 3.970 4.120 -0.002 0.000 0.246 182 V C 3.315 179.445 176.094 0.058 0.000 1.049 182 V CA 2.609 64.933 62.300 0.041 0.000 1.024 182 V CB -1.053 30.790 31.823 0.035 0.000 0.648 182 V HN 0.732 nan 8.190 nan 0.000 0.447 183 A N 0.482 123.344 122.820 0.071 0.000 1.873 183 A HA -0.064 4.255 4.320 -0.002 0.000 0.215 183 A C 2.438 180.071 177.584 0.082 0.000 1.186 183 A CA 1.885 53.970 52.037 0.080 0.000 0.616 183 A CB -1.303 17.748 19.000 0.084 0.000 0.823 183 A HN 0.526 nan 8.150 nan 0.000 0.442 184 G N -0.159 108.690 108.800 0.081 0.000 2.442 184 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.219 184 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.219 184 G C 1.551 176.496 174.900 0.075 0.000 1.141 184 G CA 1.101 46.250 45.100 0.082 0.000 0.763 184 G HN 0.432 nan 8.290 nan 0.000 0.554 185 L N -0.207 121.057 121.223 0.069 0.000 2.093 185 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 185 L C 3.138 180.049 176.870 0.068 0.000 1.085 185 L CA 0.872 55.749 54.840 0.062 0.000 0.755 185 L CB -0.256 41.832 42.059 0.048 0.000 0.904 185 L HN 0.166 nan 8.230 nan 0.000 0.435 186 Q N -0.408 119.438 119.800 0.077 0.000 2.172 186 Q HA -0.069 4.270 4.340 -0.002 0.000 0.200 186 Q C 2.402 178.467 176.000 0.108 0.000 0.964 186 Q CA 1.360 57.221 55.803 0.097 0.000 0.855 186 Q CB -0.153 28.652 28.738 0.112 0.000 0.918 186 Q HN 0.522 nan 8.270 nan 0.000 0.444 187 A N 1.145 124.021 122.820 0.093 0.000 1.877 187 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 187 A C 2.158 179.792 177.584 0.084 0.000 1.186 187 A CA 1.070 53.156 52.037 0.083 0.000 0.620 187 A CB -0.675 18.371 19.000 0.077 0.000 0.822 187 A HN 0.283 nan 8.150 nan 0.000 0.443 188 I N -0.178 120.437 120.570 0.076 0.000 2.127 188 I HA -0.329 3.840 4.170 -0.002 0.000 0.241 188 I C 3.033 179.196 176.117 0.077 0.000 1.075 188 I CA 1.240 62.581 61.300 0.069 0.000 1.334 188 I CB -0.475 37.560 38.000 0.059 0.000 1.040 188 I HN 0.372 nan 8.210 nan 0.000 0.405 189 A N 0.424 123.290 122.820 0.078 0.000 1.883 189 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 189 A C 2.388 180.030 177.584 0.097 0.000 1.186 189 A CA 2.716 54.801 52.037 0.079 0.000 0.624 189 A CB -1.228 17.817 19.000 0.075 0.000 0.822 189 A HN 0.436 nan 8.150 nan 0.000 0.444 190 T N 0.226 114.848 114.554 0.114 0.000 2.708 190 T HA 0.004 4.353 4.350 -0.002 0.000 0.266 190 T C 2.228 176.992 174.700 0.107 0.000 1.037 190 T CA 1.646 63.816 62.100 0.117 0.000 1.146 190 T CB -0.488 68.444 68.868 0.107 0.000 0.865 190 T HN 0.613 nan 8.240 nan 0.000 0.435 191 A N 1.723 124.630 122.820 0.143 0.000 1.898 191 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 191 A C 2.184 179.902 177.584 0.224 0.000 1.181 191 A CA 2.027 54.226 52.037 0.271 0.000 0.620 191 A CB -0.493 18.661 19.000 0.256 0.000 0.819 191 A HN 0.402 nan 8.150 nan 0.000 0.442 192 K N 1.057 121.537 120.400 0.133 0.000 2.057 192 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 192 K C 2.127 178.788 176.600 0.102 0.000 1.049 192 K CA 1.906 58.252 56.287 0.099 0.000 0.931 192 K CB -0.423 32.119 32.500 0.069 0.000 0.714 192 K HN 0.589 nan 8.250 nan 0.000 0.440 193 R N 0.346 120.905 120.500 0.098 0.000 2.148 193 R HA -0.036 4.303 4.340 -0.002 0.000 0.227 193 R C 1.999 178.356 176.300 0.096 0.000 1.103 193 R CA 1.385 57.536 56.100 0.085 0.000 0.983 193 R CB -0.684 29.661 30.300 0.075 0.000 0.874 193 R HN 0.220 nan 8.270 nan 0.000 0.451 194 L N 0.396 121.696 121.223 0.128 0.000 2.465 194 L HA 0.101 4.440 4.340 -0.002 0.000 0.224 194 L C 1.172 178.170 176.870 0.213 0.000 1.145 194 L CA 1.039 55.969 54.840 0.150 0.000 0.834 194 L CB 0.052 42.180 42.059 0.114 0.000 0.944 194 L HN 0.758 nan 8.230 nan 0.000 0.451 195 G N -1.062 107.845 108.800 0.178 0.000 2.184 195 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.206 195 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.206 195 G C 0.402 175.360 174.900 0.097 0.000 0.995 195 G CA -0.123 45.055 45.100 0.131 0.000 0.651 195 G HN 0.460 nan 8.290 nan 0.000 0.511 196 A N 0.002 122.888 122.820 0.109 0.000 2.406 196 A HA 0.631 4.950 4.320 -0.002 0.000 0.243 196 A C 0.710 178.273 177.584 -0.036 0.000 1.082 196 A CA 0.502 52.507 52.037 -0.054 0.000 0.786 196 A CB 0.718 19.605 19.000 -0.187 0.000 1.029 196 A HN 1.154 nan 8.150 nan 0.000 0.495 197 V N 2.816 122.685 119.914 -0.075 0.000 2.408 197 V HA 0.331 4.450 4.120 -0.002 0.000 0.267 197 V C 0.337 176.388 176.094 -0.072 0.000 1.047 197 V CA -0.096 62.172 62.300 -0.054 0.000 0.937 197 V CB 0.456 32.247 31.823 -0.053 0.000 0.999 197 V HN 0.630 nan 8.190 nan 0.000 0.472 201 T N -0.008 114.273 114.554 -0.455 0.000 2.883 201 T HA 0.711 5.060 4.350 -0.002 0.000 0.301 201 T C -2.126 172.483 174.700 -0.151 0.000 1.158 201 T CA -0.156 61.597 62.100 -0.578 0.000 1.007 201 T CB 1.823 70.384 68.868 -0.512 0.000 1.186 201 T HN 0.977 nan 8.240 nan 0.000 0.499 202 D N 0.369 120.784 120.400 0.026 0.000 2.653 202 D HA 0.217 4.856 4.640 -0.002 0.000 0.258 202 D C 1.147 177.606 176.300 0.266 0.000 1.252 202 D CA -0.214 53.908 54.000 0.205 0.000 0.777 202 D CB 1.960 42.914 40.800 0.257 0.000 1.339 202 D HN 0.435 nan 8.370 nan 0.000 0.422 203 V N 0.030 120.045 119.914 0.170 0.000 2.788 203 V HA 0.291 4.410 4.120 -0.002 0.000 0.251 203 V C 0.961 177.098 176.094 0.072 0.000 1.068 203 V CA 0.561 62.903 62.300 0.071 0.000 1.090 203 V CB -0.394 31.359 31.823 -0.117 0.000 0.710 203 V HN 0.279 nan 8.190 nan 0.000 0.467 204 R N 0.619 121.172 120.500 0.087 0.000 2.389 204 R HA 0.578 4.917 4.340 -0.002 0.000 0.295 204 R C 1.382 177.701 176.300 0.031 0.000 1.075 204 R CA 0.375 56.500 56.100 0.042 0.000 1.005 204 R CB 1.299 31.613 30.300 0.023 0.000 0.987 204 R HN 0.401 nan 8.270 nan 0.000 0.452 205 A N 3.117 125.929 122.820 -0.014 0.000 1.969 205 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 205 A C 2.096 179.597 177.584 -0.139 0.000 1.169 205 A CA 1.572 53.562 52.037 -0.078 0.000 0.635 205 A CB -0.342 18.627 19.000 -0.052 0.000 0.810 205 A HN 0.834 nan 8.150 nan 0.000 0.445 206 A N -1.195 121.570 122.820 -0.091 0.000 2.070 206 A HA -0.095 4.224 4.320 -0.002 0.000 0.220 206 A C 2.202 179.715 177.584 -0.118 0.000 1.159 206 A CA 2.148 54.128 52.037 -0.095 0.000 0.656 206 A CB -1.076 17.886 19.000 -0.064 0.000 0.800 206 A HN 0.390 nan 8.150 nan 0.000 0.453 207 T N -0.719 113.764 114.554 -0.119 0.000 2.867 207 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 207 T C 1.939 176.493 174.700 -0.244 0.000 1.057 207 T CA 1.641 63.685 62.100 -0.093 0.000 1.136 207 T CB -0.175 68.716 68.868 0.037 0.000 0.874 207 T HN 0.652 nan 8.240 nan 0.000 0.466 208 K N 0.959 120.985 120.400 -0.623 0.000 2.020 208 K HA -0.215 4.104 4.320 -0.002 0.000 0.212 208 K C 2.237 178.628 176.600 -0.349 0.000 1.050 208 K CA 2.060 57.795 56.287 -0.921 0.000 0.929 208 K CB -0.155 31.748 32.500 -0.996 0.000 0.714 208 K HN 0.388 nan 8.250 nan 0.000 0.443 209 E N 0.055 120.118 120.200 -0.230 0.000 2.153 209 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 209 E C 1.998 178.555 176.600 -0.071 0.000 0.988 209 E CA 1.341 57.670 56.400 -0.119 0.000 0.811 209 E CB 0.128 29.769 29.700 -0.099 0.000 0.746 209 E HN 0.436 nan 8.360 nan 0.000 0.466 210 Q N -0.261 119.499 119.800 -0.067 0.000 2.083 210 Q HA -0.106 4.233 4.340 -0.002 0.000 0.198 210 Q C 2.354 178.359 176.000 0.007 0.000 0.969 210 Q CA 1.370 57.159 55.803 -0.023 0.000 0.838 210 Q CB 0.130 28.859 28.738 -0.015 0.000 0.900 210 Q HN 0.199 nan 8.270 nan 0.000 0.436 211 V N 1.632 121.561 119.914 0.025 0.000 2.237 211 V HA -0.284 3.835 4.120 -0.002 0.000 0.245 211 V C 1.973 178.100 176.094 0.055 0.000 1.046 211 V CA 2.115 64.463 62.300 0.081 0.000 1.007 211 V CB -0.528 31.421 31.823 0.211 0.000 0.638 211 V HN 0.366 nan 8.190 nan 0.000 0.445 212 E N 0.624 120.844 120.200 0.033 0.000 2.118 212 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 212 E C 2.283 178.891 176.600 0.014 0.000 0.992 212 E CA 1.620 58.034 56.400 0.024 0.000 0.804 212 E CB -0.274 29.429 29.700 0.004 0.000 0.741 212 E HN 0.750 nan 8.360 nan 0.000 0.458 213 S N 0.526 116.228 115.700 0.004 0.000 2.474 213 S HA -0.060 4.408 4.470 -0.002 0.000 0.235 213 S C 1.806 176.415 174.600 0.014 0.000 0.997 213 S CA 0.591 58.794 58.200 0.005 0.000 0.949 213 S CB -0.151 63.047 63.200 -0.003 0.000 0.766 213 S HN 0.187 nan 8.310 nan 0.000 0.517 214 L N 0.738 121.975 121.223 0.023 0.000 2.592 214 L HA 0.334 4.673 4.340 -0.002 0.000 0.227 214 L C 1.722 178.611 176.870 0.032 0.000 1.127 214 L CA 0.355 55.213 54.840 0.030 0.000 0.884 214 L CB -0.382 41.700 42.059 0.038 0.000 1.065 214 L HN 0.598 nan 8.230 nan 0.000 0.457 215 G N 0.123 108.941 108.800 0.029 0.000 2.132 215 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.234 215 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.234 215 G C 0.431 175.348 174.900 0.029 0.000 0.989 215 G CA -0.125 44.991 45.100 0.027 0.000 0.676 215 G HN 0.491 nan 8.290 nan 0.000 0.522 216 G N -0.685 108.138 108.800 0.038 0.000 2.477 216 G HA2 0.628 4.587 3.960 -0.002 0.000 0.304 216 G HA3 0.628 4.587 3.960 -0.002 0.000 0.304 216 G C -0.259 174.669 174.900 0.047 0.000 1.175 216 G CA -0.210 44.911 45.100 0.036 0.000 0.907 216 G HN 0.541 nan 8.290 nan 0.000 0.509 217 K N 0.390 120.807 120.400 0.029 0.000 2.240 217 K HA 0.440 4.758 4.320 -0.002 0.000 0.271 217 K C -1.201 175.433 176.600 0.056 0.000 1.018 217 K CA -0.895 55.416 56.287 0.040 0.000 0.874 217 K CB 0.583 33.083 32.500 -0.001 0.000 1.098 217 K HN 0.197 nan 8.250 nan 0.000 0.458 218 F N 5.417 125.345 119.950 -0.036 0.000 2.427 218 F HA 0.394 4.920 4.527 -0.002 0.000 0.352 218 F C -0.123 175.651 175.800 -0.044 0.000 1.100 218 F CA -0.588 57.389 58.000 -0.038 0.000 1.191 218 F CB 0.504 39.492 39.000 -0.021 0.000 1.128 218 F HN 0.469 nan 8.300 nan 0.000 0.533 219 I N 5.918 126.091 120.570 -0.662 0.000 2.291 219 I HA 0.121 4.290 4.170 -0.002 0.000 0.290 219 I C 0.062 175.947 176.117 -0.387 0.000 1.050 219 I CA -0.574 60.482 61.300 -0.406 0.000 1.245 219 I CB 0.641 38.422 38.000 -0.366 0.000 1.405 219 I HN 0.597 nan 8.210 nan 0.000 0.478 220 T N 3.128 117.657 114.554 -0.041 0.000 2.870 220 T HA 0.282 4.631 4.350 -0.002 0.000 0.300 220 T C 0.735 175.449 174.700 0.024 0.000 0.989 220 T CA -0.612 61.558 62.100 0.116 0.000 1.139 220 T CB 1.843 70.802 68.868 0.152 0.000 0.920 220 T HN 0.290 nan 8.240 nan 0.000 0.537 221 V N 1.719 121.677 119.914 0.072 0.000 2.939 221 V HA 0.300 4.419 4.120 -0.002 0.000 0.228 221 V C 0.503 176.631 176.094 0.056 0.000 1.162 221 V CA 0.291 62.582 62.300 -0.015 0.000 1.222 221 V CB 0.002 31.744 31.823 -0.135 0.000 1.053 221 V HN 0.913 nan 8.190 nan 0.000 0.504 222 D N 0.218 120.753 120.400 0.226 0.000 2.513 222 D HA 0.173 4.812 4.640 -0.002 0.000 0.295 222 D C 1.012 177.430 176.300 0.196 0.000 1.202 222 D CA 0.027 54.164 54.000 0.227 0.000 0.849 222 D CB 0.206 41.226 40.800 0.366 0.000 1.116 222 D HN 0.474 nan 8.370 nan 0.000 0.502 223 D N 1.280 121.765 120.400 0.141 0.000 2.600 223 D HA -0.349 4.290 4.640 -0.002 0.000 0.194 223 D C 0.985 177.334 176.300 0.081 0.000 1.040 223 D CA 1.501 55.565 54.000 0.107 0.000 0.871 223 D CB 0.058 40.902 40.800 0.074 0.000 0.973 223 D HN 0.516 nan 8.370 nan 0.000 0.470 224 E N 1.285 121.526 120.200 0.069 0.000 2.208 224 E HA 0.132 4.481 4.350 -0.002 0.000 0.193 224 E C 1.406 178.034 176.600 0.047 0.000 0.988 224 E CA 0.427 56.855 56.400 0.048 0.000 0.828 224 E CB 0.026 29.750 29.700 0.040 0.000 0.763 224 E HN 0.431 nan 8.360 nan 0.000 0.478 228 T N -1.488 113.057 114.554 -0.015 0.000 3.092 228 T HA 0.363 4.711 4.350 -0.002 0.000 0.258 228 T C 1.494 176.177 174.700 -0.029 0.000 1.031 228 T CA 0.348 62.437 62.100 -0.018 0.000 0.925 228 T CB 0.754 69.614 68.868 -0.014 0.000 1.036 228 T HN 0.165 nan 8.240 nan 0.000 0.544 229 A N 1.065 123.861 122.820 -0.040 0.000 2.119 229 A HA 0.193 4.511 4.320 -0.002 0.000 0.217 229 A C 1.034 178.602 177.584 -0.027 0.000 1.153 229 A CA 0.279 52.282 52.037 -0.057 0.000 0.692 229 A CB -0.250 18.698 19.000 -0.088 0.000 0.799 229 A HN 0.663 nan 8.150 nan 0.000 0.458 230 E N 0.460 120.651 120.200 -0.015 0.000 2.277 230 E HA 0.384 4.733 4.350 -0.002 0.000 0.274 230 E C 0.391 176.995 176.600 0.007 0.000 1.022 230 E CA -0.043 56.355 56.400 -0.003 0.000 0.853 230 E CB 0.900 30.590 29.700 -0.016 0.000 1.086 230 E HN 0.409 nan 8.360 nan 0.000 0.397 231 T N 0.246 114.817 114.554 0.029 0.000 2.833 231 T HA 0.445 4.793 4.350 -0.002 0.000 0.292 231 T C 1.007 175.719 174.700 0.020 0.000 1.031 231 T CA -0.034 62.090 62.100 0.041 0.000 0.937 231 T CB 1.219 70.143 68.868 0.094 0.000 1.256 231 T HN 0.440 nan 8.240 nan 0.000 0.551 232 A N -0.529 122.307 122.820 0.028 0.000 2.123 232 A HA 0.371 4.690 4.320 -0.002 0.000 0.214 232 A C 2.214 179.800 177.584 0.003 0.000 1.152 232 A CA 0.852 52.895 52.037 0.010 0.000 0.728 232 A CB -1.115 17.893 19.000 0.015 0.000 0.814 232 A HN 1.019 nan 8.150 nan 0.000 0.464 233 G N -1.747 107.076 108.800 0.037 0.000 2.880 233 G HA2 0.356 4.314 3.960 -0.002 0.000 0.209 233 G HA3 0.356 4.314 3.960 -0.002 0.000 0.209 233 G C 1.106 175.885 174.900 -0.201 0.000 1.157 233 G CA 0.523 45.635 45.100 0.020 0.000 0.779 233 G HN 1.557 nan 8.290 nan 0.000 0.539 234 G N -1.583 107.115 108.800 -0.170 0.000 2.159 234 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.227 234 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.227 234 G C 0.151 174.869 174.900 -0.305 0.000 0.986 234 G CA 0.115 45.061 45.100 -0.256 0.000 0.651 234 G HN 0.439 nan 8.290 nan 0.000 0.523 235 Y N 0.654 120.951 120.300 -0.005 0.000 2.392 235 Y HA 0.673 5.222 4.550 -0.002 0.000 0.323 235 Y C 0.987 176.884 175.900 -0.005 0.000 1.291 235 Y CA -0.184 57.915 58.100 -0.001 0.000 1.345 235 Y CB 0.976 39.436 38.460 -0.001 0.000 1.320 235 Y HN 0.373 nan 8.280 nan 0.000 0.518 236 A N 1.406 124.339 122.820 0.188 0.000 2.322 236 A HA 0.471 4.790 4.320 -0.002 0.000 0.269 236 A C -0.481 177.139 177.584 0.059 0.000 1.094 236 A CA -0.777 51.311 52.037 0.085 0.000 0.807 236 A CB 0.290 19.330 19.000 0.068 0.000 1.047 236 A HN 0.770 nan 8.150 nan 0.000 0.487 237 K N 0.674 121.080 120.400 0.010 0.000 2.095 237 K HA 0.357 4.676 4.320 -0.002 0.000 0.252 237 K C 0.068 176.651 176.600 -0.029 0.000 0.977 237 K CA -0.500 55.783 56.287 -0.007 0.000 0.900 237 K CB 1.306 33.794 32.500 -0.020 0.000 1.060 237 K HN 0.845 nan 8.250 nan 0.000 0.449 241 E N -0.399 119.853 120.200 0.087 0.000 2.158 241 E HA 0.034 4.382 4.350 -0.002 0.000 0.191 241 E C 1.989 178.637 176.600 0.080 0.000 0.982 241 E CA 1.839 58.285 56.400 0.075 0.000 0.823 241 E CB 0.135 29.862 29.700 0.045 0.000 0.766 241 E HN 0.489 nan 8.360 nan 0.000 0.468 242 E N -0.340 119.913 120.200 0.089 0.000 2.077 242 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 242 E C 1.626 178.286 176.600 0.101 0.000 0.989 242 E CA 1.253 57.701 56.400 0.079 0.000 0.800 242 E CB -0.405 29.342 29.700 0.077 0.000 0.746 242 E HN 0.349 nan 8.360 nan 0.000 0.452 243 F N 1.129 121.090 119.950 0.018 0.000 2.146 243 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 243 F C 2.302 178.116 175.800 0.023 0.000 1.096 243 F CA 1.350 59.363 58.000 0.022 0.000 1.275 243 F CB 0.046 39.062 39.000 0.027 0.000 1.008 243 F HN -0.161 nan 8.300 nan 0.000 0.480 244 R N 0.690 121.290 120.500 0.166 0.000 2.112 244 R HA -0.273 4.066 4.340 -0.002 0.000 0.242 244 R C 2.479 178.745 176.300 -0.056 0.000 1.137 244 R CA 2.284 58.426 56.100 0.070 0.000 0.944 244 R CB -0.504 29.851 30.300 0.091 0.000 0.857 244 R HN 0.285 nan 8.270 nan 0.000 0.435 245 K N 0.601 120.976 120.400 -0.042 0.000 2.063 245 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 245 K C 1.982 178.511 176.600 -0.117 0.000 1.048 245 K CA 1.635 57.886 56.287 -0.059 0.000 0.928 245 K CB 0.027 32.508 32.500 -0.031 0.000 0.713 245 K HN 0.092 nan 8.250 nan 0.000 0.442 246 K N 0.576 120.866 120.400 -0.183 0.000 1.991 246 K HA -0.242 4.076 4.320 -0.002 0.000 0.212 246 K C 2.337 178.744 176.600 -0.322 0.000 1.049 246 K CA 1.870 58.008 56.287 -0.249 0.000 0.932 246 K CB -0.255 32.058 32.500 -0.313 0.000 0.717 246 K HN 0.324 nan 8.250 nan 0.000 0.441 247 Q N 0.426 119.908 119.800 -0.530 0.000 2.062 247 Q HA -0.246 4.093 4.340 -0.002 0.000 0.209 247 Q C 2.036 177.939 176.000 -0.161 0.000 0.996 247 Q CA 2.088 57.643 55.803 -0.412 0.000 0.859 247 Q CB -0.204 28.297 28.738 -0.395 0.000 0.920 247 Q HN 0.367 nan 8.270 nan 0.000 0.415 248 A N 0.708 123.465 122.820 -0.105 0.000 1.892 248 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 248 A C 1.908 179.462 177.584 -0.049 0.000 1.188 248 A CA 1.939 53.952 52.037 -0.041 0.000 0.631 248 A CB -0.861 18.116 19.000 -0.037 0.000 0.822 248 A HN 0.642 nan 8.150 nan 0.000 0.447 249 E N -0.622 119.534 120.200 -0.074 0.000 2.110 249 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 249 E C 2.174 178.734 176.600 -0.066 0.000 0.988 249 E CA 0.896 57.259 56.400 -0.063 0.000 0.804 249 E CB -0.207 29.454 29.700 -0.064 0.000 0.745 249 E HN 0.589 nan 8.360 nan 0.000 0.458 250 A N 0.221 122.986 122.820 -0.091 0.000 1.872 250 A HA -0.097 4.222 4.320 -0.002 0.000 0.214 250 A C 2.361 179.890 177.584 -0.091 0.000 1.187 250 A CA 1.048 53.029 52.037 -0.094 0.000 0.614 250 A CB -0.521 18.405 19.000 -0.123 0.000 0.826 250 A HN 0.197 nan 8.150 nan 0.000 0.442 251 V N 0.078 119.944 119.914 -0.081 0.000 2.307 251 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 251 V C 2.494 178.577 176.094 -0.018 0.000 1.045 251 V CA 1.716 63.980 62.300 -0.060 0.000 1.024 251 V CB -0.618 31.233 31.823 0.048 0.000 0.651 251 V HN 0.590 nan 8.190 nan 0.000 0.449 252 L N -0.062 121.159 121.223 -0.004 0.000 2.043 252 L HA -0.286 4.053 4.340 -0.002 0.000 0.212 252 L C 2.653 179.514 176.870 -0.016 0.000 1.075 252 L CA 2.149 56.989 54.840 0.000 0.000 0.752 252 L CB -0.490 41.563 42.059 -0.011 0.000 0.891 252 L HN 0.383 nan 8.230 nan 0.000 0.432 253 K N -0.401 119.981 120.400 -0.031 0.000 2.044 253 K HA -0.234 4.085 4.320 -0.002 0.000 0.210 253 K C 1.870 178.448 176.600 -0.038 0.000 1.049 253 K CA 1.664 57.930 56.287 -0.034 0.000 0.927 253 K CB 0.096 32.572 32.500 -0.040 0.000 0.713 253 K HN 0.327 nan 8.250 nan 0.000 0.443 254 E N 0.401 120.570 120.200 -0.052 0.000 2.170 254 E HA -0.112 4.236 4.350 -0.002 0.000 0.191 254 E C 1.958 178.532 176.600 -0.043 0.000 0.981 254 E CA 0.336 56.699 56.400 -0.062 0.000 0.830 254 E CB -0.085 29.555 29.700 -0.101 0.000 0.775 254 E HN 0.201 nan 8.360 nan 0.000 0.470 255 L N 1.489 122.703 121.223 -0.015 0.000 2.083 255 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 255 L C 2.393 179.269 176.870 0.010 0.000 1.083 255 L CA 1.214 56.070 54.840 0.027 0.000 0.752 255 L CB -0.518 41.597 42.059 0.092 0.000 0.899 255 L HN 0.023 nan 8.230 nan 0.000 0.433 256 V N -3.413 116.499 119.914 -0.002 0.000 2.720 256 V HA -0.195 3.924 4.120 -0.002 0.000 0.256 256 V C 2.029 178.118 176.094 -0.008 0.000 1.082 256 V CA 1.832 64.128 62.300 -0.005 0.000 1.101 256 V CB -1.061 30.756 31.823 -0.010 0.000 0.693 256 V HN 0.496 nan 8.190 nan 0.000 0.479 257 K N 0.230 120.619 120.400 -0.017 0.000 2.367 257 K HA 0.206 4.525 4.320 -0.002 0.000 0.194 257 K C 0.655 177.235 176.600 -0.034 0.000 1.027 257 K CA 0.135 56.409 56.287 -0.021 0.000 1.075 257 K CB 0.220 32.703 32.500 -0.030 0.000 0.845 257 K HN 0.438 nan 8.250 nan 0.000 0.529 258 T N 2.152 116.683 114.554 -0.038 0.000 2.870 258 T HA 0.013 4.362 4.350 -0.002 0.000 0.300 258 T C 0.431 175.081 174.700 -0.083 0.000 0.989 258 T CA 0.020 62.081 62.100 -0.065 0.000 1.139 258 T CB 0.935 69.781 68.868 -0.037 0.000 0.920 258 T HN 0.083 nan 8.240 nan 0.000 0.537 259 D N 1.317 121.609 120.400 -0.180 0.000 2.259 259 D HA 0.082 4.721 4.640 -0.002 0.000 0.216 259 D C 0.454 176.517 176.300 -0.396 0.000 0.961 259 D CA 0.805 54.621 54.000 -0.306 0.000 0.878 259 D CB 0.474 40.920 40.800 -0.589 0.000 1.009 259 D HN 0.337 nan 8.370 nan 0.000 0.490 260 I N 1.145 121.500 120.570 -0.359 0.000 2.439 260 I HA 0.413 4.582 4.170 -0.002 0.000 0.285 260 I C -0.507 175.560 176.117 -0.083 0.000 1.021 260 I CA -1.003 60.158 61.300 -0.232 0.000 1.091 260 I CB 1.384 39.248 38.000 -0.227 0.000 1.242 260 I HN -0.246 nan 8.210 nan 0.000 0.439 261 A N 7.943 130.762 122.820 -0.001 0.000 2.271 261 A HA 0.833 5.151 4.320 -0.002 0.000 0.317 261 A C -0.445 177.206 177.584 0.112 0.000 1.245 261 A CA -0.424 51.679 52.037 0.110 0.000 0.857 261 A CB 0.686 19.788 19.000 0.169 0.000 1.175 261 A HN 0.653 nan 8.150 nan 0.000 0.512 262 I N 2.027 122.689 120.570 0.153 0.000 2.362 262 I HA 0.311 4.480 4.170 -0.002 0.000 0.289 262 I C 0.058 176.287 176.117 0.188 0.000 0.994 262 I CA -0.094 61.282 61.300 0.125 0.000 1.158 262 I CB 2.158 40.215 38.000 0.096 0.000 1.315 262 I HN 0.508 nan 8.210 nan 0.000 0.451 263 T N 3.452 118.075 114.554 0.115 0.000 2.770 263 T HA 0.358 4.707 4.350 -0.002 0.000 0.283 263 T C 0.545 175.294 174.700 0.081 0.000 0.988 263 T CA -0.351 61.807 62.100 0.096 0.000 0.957 263 T CB 0.836 69.679 68.868 -0.041 0.000 0.930 263 T HN 0.812 nan 8.240 nan 0.000 0.443 264 T N 0.263 114.882 114.554 0.108 0.000 3.262 264 T HA 0.514 4.862 4.350 -0.002 0.000 0.300 264 T C 0.543 175.297 174.700 0.091 0.000 0.959 264 T CA -0.283 61.871 62.100 0.091 0.000 0.936 264 T CB 0.193 69.121 68.868 0.099 0.000 1.169 264 T HN 0.573 nan 8.240 nan 0.000 0.532 265 A N 1.757 124.632 122.820 0.093 0.000 2.401 265 A HA 0.697 5.016 4.320 -0.002 0.000 0.259 265 A C -0.575 177.050 177.584 0.068 0.000 1.103 265 A CA -0.246 51.846 52.037 0.093 0.000 0.789 265 A CB 0.178 19.241 19.000 0.104 0.000 1.035 265 A HN 0.430 nan 8.150 nan 0.000 0.491 266 L N 2.038 123.305 121.223 0.074 0.000 2.371 266 L HA 0.653 4.992 4.340 -0.002 0.000 0.262 266 L C -0.588 176.305 176.870 0.038 0.000 1.006 266 L CA -0.246 54.623 54.840 0.048 0.000 0.818 266 L CB 1.920 44.008 42.059 0.049 0.000 1.354 266 L HN 0.642 nan 8.230 nan 0.000 0.415 267 I N 3.236 123.807 120.570 0.001 0.000 2.447 267 I HA 0.360 4.529 4.170 -0.002 0.000 0.287 267 I C -2.193 173.879 176.117 -0.075 0.000 1.023 267 I CA -1.777 59.511 61.300 -0.019 0.000 1.083 267 I CB 1.976 39.973 38.000 -0.006 0.000 1.245 267 I HN 0.391 nan 8.210 nan 0.000 0.434 268 P HA -0.000 nan 4.420 nan 0.000 0.256 268 P C 0.955 178.189 177.300 -0.111 0.000 1.173 268 P CA 0.886 63.858 63.100 -0.213 0.000 0.768 268 P CB 0.312 31.835 31.700 -0.295 0.000 0.758 269 G N 1.659 110.407 108.800 -0.088 0.000 2.175 269 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.265 269 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.265 269 G C 0.218 175.099 174.900 -0.032 0.000 0.979 269 G CA 0.542 45.613 45.100 -0.048 0.000 0.663 269 G HN 0.530 nan 8.290 nan 0.000 0.533 270 K N 0.109 120.491 120.400 -0.032 0.000 2.352 270 K HA 0.688 5.006 4.320 -0.002 0.000 0.240 270 K C -2.337 174.255 176.600 -0.013 0.000 1.017 270 K CA -2.009 54.267 56.287 -0.018 0.000 0.851 270 K CB 1.332 33.824 32.500 -0.015 0.000 1.261 270 K HN -0.007 nan 8.250 nan 0.000 0.451 271 P HA 0.146 nan 4.420 nan 0.000 0.272 271 P C -1.181 176.118 177.300 -0.002 0.000 1.230 271 P CA -0.495 62.602 63.100 -0.005 0.000 0.788 271 P CB 0.542 32.239 31.700 -0.004 0.000 0.949 272 A N 3.272 126.093 122.820 0.000 0.000 2.498 272 A HA 0.343 4.662 4.320 -0.002 0.000 0.239 272 A C -1.925 175.662 177.584 0.006 0.000 1.068 272 A CA -0.901 51.139 52.037 0.005 0.000 0.766 272 A CB -1.246 17.756 19.000 0.004 0.000 1.003 272 A HN 0.438 nan 8.150 nan 0.000 0.497 273 P HA 0.152 nan 4.420 nan 0.000 0.271 273 P C -0.483 176.819 177.300 0.004 0.000 1.216 273 P CA -0.041 63.072 63.100 0.022 0.000 0.771 273 P CB 0.601 32.329 31.700 0.047 0.000 0.864 274 V N 5.529 125.442 119.914 -0.001 0.000 2.415 274 V HA 0.008 4.127 4.120 -0.002 0.000 0.267 274 V C 1.674 177.743 176.094 -0.042 0.000 1.042 274 V CA 0.505 62.788 62.300 -0.029 0.000 1.000 274 V CB -0.067 31.742 31.823 -0.022 0.000 1.015 274 V HN 0.515 nan 8.190 nan 0.000 0.478 275 L N 5.394 126.549 121.223 -0.113 0.000 2.575 275 L HA 0.422 4.761 4.340 -0.002 0.000 0.228 275 L C 0.361 177.038 176.870 -0.322 0.000 1.075 275 L CA 0.580 55.312 54.840 -0.180 0.000 0.867 275 L CB 0.454 42.361 42.059 -0.253 0.000 1.097 275 L HN 0.464 nan 8.230 nan 0.000 0.485 276 I N 0.704 121.090 120.570 -0.307 0.000 2.563 276 I HA 0.121 4.290 4.170 -0.002 0.000 0.276 276 I C 0.339 176.376 176.117 -0.134 0.000 1.074 276 I CA -0.371 60.769 61.300 -0.267 0.000 1.124 276 I CB 1.624 39.415 38.000 -0.347 0.000 1.225 276 I HN 0.026 nan 8.210 nan 0.000 0.482 277 T N -0.228 114.274 114.554 -0.086 0.000 2.802 277 T HA 0.080 4.429 4.350 -0.002 0.000 0.305 277 T C 1.118 175.799 174.700 -0.032 0.000 1.053 277 T CA -0.224 61.846 62.100 -0.049 0.000 1.058 277 T CB 1.691 70.538 68.868 -0.034 0.000 0.988 277 T HN 0.696 nan 8.240 nan 0.000 0.539 278 E N 0.413 120.609 120.200 -0.007 0.000 2.085 278 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 278 E C 1.018 177.612 176.600 -0.009 0.000 0.994 278 E CA 0.998 57.416 56.400 0.029 0.000 0.801 278 E CB -0.004 29.734 29.700 0.063 0.000 0.743 278 E HN 0.819 nan 8.360 nan 0.000 0.453 282 T N 1.554 116.024 114.554 -0.140 0.000 2.881 282 T HA 0.086 4.435 4.350 -0.002 0.000 0.270 282 T C 0.879 175.501 174.700 -0.130 0.000 1.068 282 T CA 1.883 63.816 62.100 -0.278 0.000 1.131 282 T CB -0.230 68.389 68.868 -0.415 0.000 0.871 282 T HN 0.637 nan 8.240 nan 0.000 0.479 286 P HA 0.068 nan 4.420 nan 0.000 0.267 286 P C 0.490 177.834 177.300 0.073 0.000 1.205 286 P CA 0.842 63.975 63.100 0.055 0.000 0.765 286 P CB 0.770 32.493 31.700 0.038 0.000 0.828 287 G N 1.777 110.630 108.800 0.088 0.000 2.195 287 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.224 287 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.224 287 G C 0.382 175.425 174.900 0.238 0.000 0.990 287 G CA -0.047 45.130 45.100 0.128 0.000 0.639 287 G HN 0.603 nan 8.290 nan 0.000 0.514 288 S N -0.627 115.175 115.700 0.170 0.000 2.593 288 S HA 0.612 5.081 4.470 -0.002 0.000 0.269 288 S C 0.298 174.954 174.600 0.093 0.000 1.334 288 S CA 0.360 58.633 58.200 0.122 0.000 1.015 288 S CB 2.109 65.341 63.200 0.054 0.000 0.912 288 S HN 1.636 nan 8.310 nan 0.000 0.541 289 V N 1.977 121.907 119.914 0.027 0.000 2.841 289 V HA 0.688 4.807 4.120 -0.002 0.000 0.310 289 V C -1.361 174.737 176.094 0.006 0.000 1.090 289 V CA -0.818 61.504 62.300 0.036 0.000 0.930 289 V CB 1.519 33.389 31.823 0.079 0.000 1.014 289 V HN 0.797 nan 8.190 nan 0.000 0.425 290 I N 6.278 126.854 120.570 0.009 0.000 2.406 290 I HA 0.498 4.667 4.170 -0.002 0.000 0.290 290 I C -0.758 175.357 176.117 -0.003 0.000 0.999 290 I CA -0.676 60.623 61.300 -0.001 0.000 1.124 290 I CB 1.948 39.935 38.000 -0.022 0.000 1.289 290 I HN 0.439 nan 8.210 nan 0.000 0.441 291 I N 5.092 125.668 120.570 0.011 0.000 2.371 291 I HA 0.178 4.347 4.170 -0.002 0.000 0.282 291 I C -0.225 175.897 176.117 0.007 0.000 1.031 291 I CA -0.219 61.089 61.300 0.012 0.000 1.180 291 I CB 0.815 38.840 38.000 0.041 0.000 1.336 291 I HN 0.511 nan 8.210 nan 0.000 0.467 292 D N 6.977 127.367 120.400 -0.017 0.000 2.468 292 D HA 0.180 4.819 4.640 -0.002 0.000 0.218 292 D C 1.092 177.393 176.300 0.002 0.000 1.155 292 D CA -0.141 53.849 54.000 -0.018 0.000 0.924 292 D CB 0.855 41.632 40.800 -0.039 0.000 1.029 292 D HN 0.426 nan 8.370 nan 0.000 0.515 293 L N 2.107 123.345 121.223 0.025 0.000 2.551 293 L HA 0.011 4.350 4.340 -0.002 0.000 0.228 293 L C 1.802 178.693 176.870 0.036 0.000 1.153 293 L CA 0.405 55.269 54.840 0.040 0.000 0.851 293 L CB 0.012 42.106 42.059 0.058 0.000 0.959 293 L HN 0.344 nan 8.230 nan 0.000 0.451 294 A N -1.048 121.786 122.820 0.023 0.000 2.423 294 A HA 0.081 4.400 4.320 -0.002 0.000 0.246 294 A C 1.984 179.572 177.584 0.007 0.000 1.278 294 A CA 0.052 52.101 52.037 0.020 0.000 0.903 294 A CB -0.054 18.957 19.000 0.018 0.000 0.997 294 A HN 0.113 nan 8.150 nan 0.000 0.510 295 V N 0.413 120.328 119.914 0.001 0.000 2.324 295 V HA -0.306 3.813 4.120 -0.002 0.000 0.250 295 V C 2.103 178.195 176.094 -0.004 0.000 1.060 295 V CA 2.861 65.156 62.300 -0.008 0.000 1.042 295 V CB -0.361 31.453 31.823 -0.016 0.000 0.650 295 V HN 0.756 nan 8.190 nan 0.000 0.450 296 E N -0.236 119.966 120.200 0.003 0.000 2.274 296 E HA 0.005 4.354 4.350 -0.002 0.000 0.194 296 E C 1.882 178.483 176.600 0.001 0.000 0.996 296 E CA 0.929 57.329 56.400 0.001 0.000 0.840 296 E CB -0.228 29.473 29.700 0.002 0.000 0.772 296 E HN 0.677 nan 8.360 nan 0.000 0.491 297 A N -0.181 122.642 122.820 0.004 0.000 2.307 297 A HA 0.389 4.708 4.320 -0.002 0.000 0.218 297 A C 1.509 179.092 177.584 -0.002 0.000 1.228 297 A CA 0.685 52.724 52.037 0.003 0.000 0.857 297 A CB 0.180 19.185 19.000 0.009 0.000 0.897 297 A HN 0.316 nan 8.150 nan 0.000 0.495 298 G N -2.429 106.368 108.800 -0.005 0.000 2.480 298 G HA2 0.372 4.331 3.960 -0.002 0.000 0.193 298 G HA3 0.372 4.331 3.960 -0.002 0.000 0.193 298 G C 1.112 176.004 174.900 -0.014 0.000 1.004 298 G CA 0.385 45.479 45.100 -0.009 0.000 0.696 298 G HN 2.259 nan 8.290 nan 0.000 0.478 299 G N -0.410 108.381 108.800 -0.014 0.000 2.767 299 G HA2 -0.030 3.928 3.960 -0.002 0.000 0.686 299 G HA3 -0.030 3.928 3.960 -0.002 0.000 0.686 299 G C 0.112 174.993 174.900 -0.032 0.000 1.213 299 G CA 0.362 45.448 45.100 -0.023 0.000 0.803 299 G HN 0.942 nan 8.290 nan 0.000 0.603 300 N N -0.774 117.898 118.700 -0.048 0.000 2.412 300 N HA 0.232 4.971 4.740 -0.002 0.000 0.184 300 N C 0.511 175.953 175.510 -0.112 0.000 1.101 300 N CA 0.762 53.767 53.050 -0.075 0.000 0.881 300 N CB 0.645 39.074 38.487 -0.096 0.000 0.969 300 N HN 0.715 nan 8.380 nan 0.000 0.459 301 C N 0.665 119.910 119.300 -0.091 0.000 2.397 301 C HA 0.403 4.862 4.460 -0.002 0.000 0.325 301 C C -1.755 173.203 174.990 -0.054 0.000 1.201 301 C CA -1.987 56.979 59.018 -0.088 0.000 1.377 301 C CB 1.100 28.783 27.740 -0.095 0.000 2.038 301 C HN 0.183 nan 8.230 nan 0.000 0.457 302 P HA -0.040 nan 4.420 nan 0.000 0.225 302 P C 1.127 178.413 177.300 -0.024 0.000 1.148 302 P CA 1.247 64.331 63.100 -0.027 0.000 0.779 302 P CB 0.089 31.777 31.700 -0.019 0.000 0.780 303 L N -1.414 119.794 121.223 -0.026 0.000 2.492 303 L HA 0.045 4.384 4.340 -0.002 0.000 0.223 303 L C 1.190 178.039 176.870 -0.035 0.000 1.132 303 L CA 0.066 54.890 54.840 -0.027 0.000 0.850 303 L CB -0.611 41.435 42.059 -0.021 0.000 0.966 303 L HN -0.001 nan 8.230 nan 0.000 0.454 304 S N 0.376 116.052 115.700 -0.039 0.000 2.564 304 S HA 0.223 4.692 4.470 -0.002 0.000 0.278 304 S C -0.168 174.409 174.600 -0.038 0.000 1.333 304 S CA -0.480 57.694 58.200 -0.044 0.000 1.048 304 S CB 0.956 64.128 63.200 -0.047 0.000 0.900 304 S HN 0.206 nan 8.310 nan 0.000 0.505 305 E N 2.560 122.735 120.200 -0.042 0.000 2.234 305 E HA 0.378 4.727 4.350 -0.002 0.000 0.266 305 E C -2.845 173.735 176.600 -0.034 0.000 0.877 305 E CA -2.584 53.797 56.400 -0.033 0.000 0.758 305 E CB 1.731 31.413 29.700 -0.030 0.000 1.170 305 E HN 0.436 nan 8.360 nan 0.000 0.415 306 P HA -0.006 nan 4.420 nan 0.000 0.263 306 P C 0.602 177.899 177.300 -0.006 0.000 1.195 306 P CA 0.825 63.917 63.100 -0.013 0.000 0.762 306 P CB 0.416 32.111 31.700 -0.008 0.000 0.799 307 G N 1.669 110.474 108.800 0.008 0.000 2.148 307 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 307 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 307 G C 0.042 174.959 174.900 0.028 0.000 0.981 307 G CA 0.179 45.304 45.100 0.041 0.000 0.670 307 G HN 0.559 nan 8.290 nan 0.000 0.528 308 K N -1.023 119.358 120.400 -0.031 0.000 2.480 308 K HA 0.756 5.075 4.320 -0.002 0.000 0.258 308 K C -0.428 176.108 176.600 -0.106 0.000 0.990 308 K CA -1.001 55.261 56.287 -0.042 0.000 0.857 308 K CB 1.878 34.361 32.500 -0.027 0.000 1.384 308 K HN 0.079 nan 8.250 nan 0.000 0.446 309 I N 2.317 122.846 120.570 -0.070 0.000 2.354 309 I HA 0.256 4.425 4.170 -0.002 0.000 0.286 309 I C -0.789 175.305 176.117 -0.038 0.000 1.007 309 I CA -0.970 60.288 61.300 -0.071 0.000 1.167 309 I CB 1.525 39.507 38.000 -0.030 0.000 1.320 309 I HN 0.138 nan 8.210 nan 0.000 0.458 310 V N 7.369 127.256 119.914 -0.045 0.000 2.472 310 V HA 0.361 4.480 4.120 -0.002 0.000 0.290 310 V C 0.063 176.136 176.094 -0.034 0.000 1.037 310 V CA -0.631 61.646 62.300 -0.039 0.000 0.908 310 V CB 2.205 34.001 31.823 -0.046 0.000 0.985 310 V HN 0.356 nan 8.190 nan 0.000 0.454 311 V N 5.341 125.234 119.914 -0.035 0.000 2.357 311 V HA 0.557 4.675 4.120 -0.002 0.000 0.284 311 V C -0.112 175.939 176.094 -0.071 0.000 1.018 311 V CA -0.559 61.721 62.300 -0.033 0.000 0.841 311 V CB 1.384 33.197 31.823 -0.017 0.000 0.991 311 V HN 0.870 nan 8.190 nan 0.000 0.437 312 K N 2.850 123.196 120.400 -0.089 0.000 2.525 312 K HA 0.449 4.768 4.320 -0.002 0.000 0.254 312 K C -0.369 176.139 176.600 -0.154 0.000 0.934 312 K CA -0.698 55.455 56.287 -0.223 0.000 0.802 312 K CB 0.921 33.221 32.500 -0.334 0.000 1.295 312 K HN 0.803 nan 8.250 nan 0.000 0.433 313 H N 1.193 120.262 119.070 -0.001 0.000 2.820 313 H HA -0.190 4.364 4.556 -0.002 0.000 0.295 313 H C 0.695 176.027 175.328 0.005 0.000 1.187 313 H CA 1.510 57.559 56.048 0.000 0.000 1.144 313 H CB -1.577 28.183 29.762 -0.003 0.000 1.354 313 H HN 1.126 nan 8.280 nan 0.000 0.395 314 G N -1.476 107.371 108.800 0.079 0.000 2.162 314 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.260 314 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.260 314 G C 0.248 175.185 174.900 0.062 0.000 0.976 314 G CA 0.377 45.513 45.100 0.060 0.000 0.655 314 G HN 0.544 nan 8.290 nan 0.000 0.533 315 V N 0.518 120.469 119.914 0.062 0.000 2.513 315 V HA 0.489 4.608 4.120 -0.002 0.000 0.299 315 V C 0.397 176.512 176.094 0.036 0.000 1.035 315 V CA -0.978 61.356 62.300 0.057 0.000 0.889 315 V CB 1.854 33.715 31.823 0.063 0.000 0.988 315 V HN 0.267 nan 8.190 nan 0.000 0.440 316 K N 4.316 124.742 120.400 0.043 0.000 2.248 316 K HA 0.551 4.869 4.320 -0.002 0.000 0.281 316 K C -1.111 175.495 176.600 0.010 0.000 1.054 316 K CA -0.371 55.932 56.287 0.028 0.000 0.903 316 K CB 1.180 33.710 32.500 0.049 0.000 1.077 316 K HN 0.454 nan 8.250 nan 0.000 0.474 317 I N 3.736 124.298 120.570 -0.014 0.000 2.347 317 I HA 0.082 4.251 4.170 -0.002 0.000 0.283 317 I C -0.458 175.621 176.117 -0.062 0.000 1.058 317 I CA -0.579 60.702 61.300 -0.031 0.000 1.202 317 I CB 1.241 39.221 38.000 -0.034 0.000 1.386 317 I HN 0.203 nan 8.210 nan 0.000 0.475 318 V N 4.946 124.815 119.914 -0.076 0.000 2.461 318 V HA 0.545 4.664 4.120 -0.002 0.000 0.275 318 V C 0.990 176.972 176.094 -0.187 0.000 1.047 318 V CA -0.258 61.942 62.300 -0.167 0.000 0.955 318 V CB 1.082 32.820 31.823 -0.143 0.000 0.988 318 V HN 0.874 nan 8.190 nan 0.000 0.471 319 G N 3.581 112.229 108.800 -0.254 0.000 4.956 319 G HA2 0.251 4.210 3.960 -0.002 0.000 0.290 319 G HA3 0.251 4.210 3.960 -0.002 0.000 0.290 319 G C -0.068 174.745 174.900 -0.145 0.000 1.352 319 G CA -0.467 44.541 45.100 -0.152 0.000 0.983 319 G HN 0.686 nan 8.290 nan 0.000 0.581 320 H N 1.219 120.290 119.070 0.002 0.000 2.871 320 H HA 0.150 4.705 4.556 -0.003 0.000 0.355 320 H C 1.027 176.353 175.328 -0.005 0.000 1.092 320 H CA 0.799 56.845 56.048 -0.004 0.000 1.420 320 H CB 1.043 30.801 29.762 -0.007 0.000 1.400 320 H HN 0.418 nan 8.280 nan 0.000 0.604 321 T N -0.540 114.094 114.554 0.133 0.000 2.918 321 T HA 0.076 4.425 4.350 -0.002 0.000 0.283 321 T C 0.654 175.382 174.700 0.047 0.000 1.001 321 T CA -1.028 61.109 62.100 0.061 0.000 1.041 321 T CB 0.839 69.725 68.868 0.031 0.000 1.028 321 T HN 0.631 nan 8.240 nan 0.000 0.511 322 N N 0.642 119.354 118.700 0.021 0.000 2.650 322 N HA -0.156 4.583 4.740 -0.002 0.000 0.272 322 N C 0.677 176.196 175.510 0.014 0.000 1.058 322 N CA 0.655 53.708 53.050 0.005 0.000 0.765 322 N CB -1.319 37.156 38.487 -0.020 0.000 0.902 322 N HN 0.568 nan 8.380 nan 0.000 0.551 323 V N 1.623 121.560 119.914 0.038 0.000 2.407 323 V HA -0.137 3.981 4.120 -0.002 0.000 0.248 323 V C -0.521 175.593 176.094 0.034 0.000 1.055 323 V CA 2.077 64.402 62.300 0.042 0.000 1.049 323 V CB -0.828 31.035 31.823 0.068 0.000 0.662 323 V HN 0.438 nan 8.190 nan 0.000 0.455 324 P HA -0.153 nan 4.420 nan 0.000 0.216 324 P C 2.006 179.314 177.300 0.015 0.000 1.150 324 P CA 1.859 64.985 63.100 0.044 0.000 0.837 324 P CB -0.084 31.652 31.700 0.059 0.000 0.786 325 S N -1.063 114.631 115.700 -0.010 0.000 2.515 325 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 325 S C 1.680 176.259 174.600 -0.034 0.000 0.987 325 S CA 0.597 58.778 58.200 -0.031 0.000 0.936 325 S CB -0.621 62.551 63.200 -0.046 0.000 0.766 325 S HN 0.048 nan 8.310 nan 0.000 0.528 326 R N 0.108 120.589 120.500 -0.032 0.000 2.307 326 R HA 0.097 4.436 4.340 -0.002 0.000 0.199 326 R C 0.317 176.610 176.300 -0.012 0.000 1.000 326 R CA 0.649 56.718 56.100 -0.052 0.000 1.023 326 R CB 0.180 30.428 30.300 -0.087 0.000 0.908 326 R HN 0.301 nan 8.270 nan 0.000 0.473 327 V N -0.428 119.495 119.914 0.016 0.000 2.778 327 V HA 0.268 4.387 4.120 -0.002 0.000 0.356 327 V C 1.137 177.237 176.094 0.010 0.000 1.283 327 V CA -0.026 62.294 62.300 0.034 0.000 1.247 327 V CB 0.578 32.445 31.823 0.073 0.000 1.408 327 V HN 0.161 nan 8.190 nan 0.000 0.620 328 A N 1.342 124.158 122.820 -0.007 0.000 1.948 328 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 328 A C 2.311 179.889 177.584 -0.010 0.000 1.177 328 A CA 2.326 54.353 52.037 -0.017 0.000 0.636 328 A CB -0.257 18.725 19.000 -0.030 0.000 0.815 328 A HN 0.850 nan 8.150 nan 0.000 0.449 329 A N -1.135 121.680 122.820 -0.009 0.000 2.066 329 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 329 A C 1.694 179.276 177.584 -0.003 0.000 1.157 329 A CA 1.753 53.787 52.037 -0.006 0.000 0.670 329 A CB -0.284 18.712 19.000 -0.007 0.000 0.804 329 A HN 0.443 nan 8.150 nan 0.000 0.453 330 D N -0.832 119.563 120.400 -0.007 0.000 2.323 330 D HA 0.213 4.852 4.640 -0.002 0.000 0.218 330 D C 2.234 178.541 176.300 0.012 0.000 0.973 330 D CA 1.047 55.041 54.000 -0.011 0.000 0.890 330 D CB -0.162 40.612 40.800 -0.043 0.000 1.011 330 D HN 0.306 nan 8.370 nan 0.000 0.499 331 A N 0.451 123.284 122.820 0.022 0.000 1.902 331 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 331 A C 2.354 179.986 177.584 0.080 0.000 1.181 331 A CA 1.842 53.910 52.037 0.053 0.000 0.623 331 A CB -0.544 18.481 19.000 0.041 0.000 0.818 331 A HN 0.146 nan 8.150 nan 0.000 0.443 332 S N 0.193 115.919 115.700 0.044 0.000 2.348 332 S HA -0.081 4.388 4.470 -0.002 0.000 0.221 332 S C -0.288 174.373 174.600 0.101 0.000 1.033 332 S CA 1.652 59.884 58.200 0.053 0.000 1.010 332 S CB -1.112 62.097 63.200 0.015 0.000 0.891 332 S HN 0.511 nan 8.310 nan 0.000 0.442 333 P HA -0.035 nan 4.420 nan 0.000 0.217 333 P C 1.336 178.679 177.300 0.072 0.000 1.150 333 P CA 0.951 64.093 63.100 0.070 0.000 0.832 333 P CB -0.175 31.550 31.700 0.042 0.000 0.787 334 L N -2.574 118.690 121.223 0.068 0.000 2.109 334 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 334 L C 2.525 179.429 176.870 0.057 0.000 1.086 334 L CA 1.223 56.091 54.840 0.047 0.000 0.760 334 L CB -0.828 41.252 42.059 0.036 0.000 0.910 334 L HN -0.100 nan 8.230 nan 0.000 0.437 335 F N 0.816 120.740 119.950 -0.043 0.000 2.146 335 F HA -0.206 4.320 4.527 -0.002 0.000 0.298 335 F C 2.505 178.228 175.800 -0.128 0.000 1.096 335 F CA 1.249 59.203 58.000 -0.077 0.000 1.275 335 F CB -0.042 38.927 39.000 -0.052 0.000 1.008 335 F HN -0.001 nan 8.300 nan 0.000 0.480 336 A N 0.328 123.263 122.820 0.192 0.000 1.908 336 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 336 A C 2.231 179.803 177.584 -0.020 0.000 1.181 336 A CA 1.890 53.989 52.037 0.103 0.000 0.627 336 A CB -0.639 18.473 19.000 0.188 0.000 0.818 336 A HN 0.413 nan 8.150 nan 0.000 0.445 337 K N -0.447 119.952 120.400 -0.003 0.000 2.097 337 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 337 K C 1.785 178.325 176.600 -0.101 0.000 1.050 337 K CA 1.464 57.739 56.287 -0.020 0.000 0.938 337 K CB -0.344 32.156 32.500 0.001 0.000 0.718 337 K HN 0.616 nan 8.250 nan 0.000 0.442 338 N N 1.039 119.625 118.700 -0.189 0.000 2.069 338 N HA -0.163 4.576 4.740 -0.002 0.000 0.191 338 N C 1.872 177.193 175.510 -0.315 0.000 1.031 338 N CA 1.011 53.899 53.050 -0.270 0.000 0.852 338 N CB -0.154 38.075 38.487 -0.429 0.000 1.018 338 N HN 0.040 nan 8.380 nan 0.000 0.423 339 L N 0.189 121.103 121.223 -0.515 0.000 2.046 339 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 339 L C 2.272 178.917 176.870 -0.376 0.000 1.077 339 L CA 0.586 54.985 54.840 -0.735 0.000 0.747 339 L CB -0.394 40.648 42.059 -1.695 0.000 0.896 339 L HN 0.233 nan 8.230 nan 0.000 0.432 340 L N 0.209 121.328 121.223 -0.173 0.000 2.046 340 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 340 L C 2.257 179.192 176.870 0.108 0.000 1.077 340 L CA 1.779 56.728 54.840 0.182 0.000 0.747 340 L CB -0.700 41.490 42.059 0.218 0.000 0.896 340 L HN 0.256 nan 8.230 nan 0.000 0.432 341 N N -0.933 117.791 118.700 0.040 0.000 2.244 341 N HA -0.211 4.528 4.740 -0.002 0.000 0.183 341 N C 1.746 177.300 175.510 0.073 0.000 1.016 341 N CA 1.492 54.565 53.050 0.037 0.000 0.866 341 N CB -0.519 37.972 38.487 0.007 0.000 0.980 341 N HN 0.447 nan 8.380 nan 0.000 0.430 342 F N 1.290 121.197 119.950 -0.071 0.000 2.163 342 F HA 0.068 4.594 4.527 -0.002 0.000 0.297 342 F C 2.068 177.907 175.800 0.065 0.000 1.094 342 F CA 0.661 58.632 58.000 -0.047 0.000 1.290 342 F CB -0.292 38.625 39.000 -0.139 0.000 1.017 342 F HN -0.030 nan 8.300 nan 0.000 0.483 343 L N -0.896 120.346 121.223 0.032 0.000 2.209 343 L HA -0.057 4.281 4.340 -0.002 0.000 0.207 343 L C 2.126 179.049 176.870 0.089 0.000 1.094 343 L CA 1.377 56.248 54.840 0.052 0.000 0.790 343 L CB -0.752 41.475 42.059 0.280 0.000 0.932 343 L HN 0.068 nan 8.230 nan 0.000 0.447 344 T N 1.141 115.736 114.554 0.069 0.000 2.665 344 T HA -0.122 4.226 4.350 -0.002 0.000 0.268 344 T C -0.600 174.057 174.700 -0.072 0.000 1.035 344 T CA 1.931 64.056 62.100 0.041 0.000 1.151 344 T CB -1.230 67.665 68.868 0.045 0.000 0.862 344 T HN 0.344 nan 8.240 nan 0.000 0.438 345 P HA -0.089 nan 4.420 nan 0.000 0.221 345 P C 0.829 177.809 177.300 -0.533 0.000 1.145 345 P CA 1.070 63.924 63.100 -0.409 0.000 0.795 345 P CB -0.143 31.223 31.700 -0.557 0.000 0.775 346 H N -1.914 117.104 119.070 -0.087 0.000 2.524 346 H HA 0.229 4.784 4.556 -0.002 0.000 0.280 346 H C 0.251 175.567 175.328 -0.020 0.000 1.018 346 H CA -0.002 56.002 56.048 -0.073 0.000 1.165 346 H CB 0.162 29.845 29.762 -0.131 0.000 1.411 346 H HN 0.013 nan 8.280 nan 0.000 0.569 347 V N 2.554 122.494 119.914 0.044 0.000 2.483 347 V HA 0.190 4.309 4.120 -0.002 0.000 0.295 347 V C 0.239 176.328 176.094 -0.008 0.000 1.035 347 V CA -0.709 61.613 62.300 0.037 0.000 0.896 347 V CB 2.087 33.953 31.823 0.072 0.000 0.986 347 V HN 0.374 nan 8.190 nan 0.000 0.447 348 D N 3.537 123.924 120.400 -0.023 0.000 2.781 348 D HA 0.600 5.239 4.640 -0.002 0.000 0.295 348 D C -0.751 175.528 176.300 -0.035 0.000 1.143 348 D CA -0.821 53.163 54.000 -0.027 0.000 1.076 348 D CB 1.779 42.565 40.800 -0.022 0.000 1.444 348 D HN 0.304 nan 8.370 nan 0.000 0.567 353 T N -0.541 113.948 114.554 -0.109 0.000 2.936 353 T HA 0.490 4.839 4.350 -0.002 0.000 0.282 353 T C -0.116 174.538 174.700 -0.076 0.000 1.003 353 T CA -1.040 60.992 62.100 -0.114 0.000 1.005 353 T CB 1.657 70.489 68.868 -0.059 0.000 1.097 353 T HN 0.338 nan 8.240 nan 0.000 0.532 354 L N 2.405 123.599 121.223 -0.048 0.000 2.262 354 L HA 0.640 4.979 4.340 -0.002 0.000 0.288 354 L C -1.178 175.729 176.870 0.062 0.000 1.035 354 L CA -0.440 54.434 54.840 0.057 0.000 0.820 354 L CB 0.597 42.758 42.059 0.169 0.000 1.204 354 L HN 0.588 nan 8.230 nan 0.000 0.424 358 L N 1.103 122.333 121.223 0.011 0.000 2.265 358 L HA -0.186 4.153 4.340 -0.002 0.000 0.215 358 L C 1.227 178.124 176.870 0.044 0.000 1.117 358 L CA 1.400 56.261 54.840 0.036 0.000 0.782 358 L CB -0.286 41.802 42.059 0.049 0.000 0.914 358 L HN 0.529 nan 8.230 nan 0.000 0.441 359 E N -0.671 119.554 120.200 0.041 0.000 2.358 359 E HA -0.070 4.279 4.350 -0.002 0.000 0.195 359 E C 0.619 177.247 176.600 0.047 0.000 1.010 359 E CA 0.115 56.540 56.400 0.041 0.000 0.856 359 E CB -0.213 29.507 29.700 0.034 0.000 0.795 359 E HN 0.240 nan 8.360 nan 0.000 0.504 360 D N 1.148 121.583 120.400 0.059 0.000 2.458 360 D HA -0.092 4.546 4.640 -0.002 0.000 0.243 360 D C 0.871 177.212 176.300 0.069 0.000 1.146 360 D CA 0.239 54.283 54.000 0.074 0.000 0.877 360 D CB 0.895 41.776 40.800 0.135 0.000 1.176 360 D HN 0.110 nan 8.370 nan 0.000 0.461 361 E N 1.792 122.029 120.200 0.062 0.000 2.153 361 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 361 E C 1.460 178.109 176.600 0.081 0.000 0.988 361 E CA 1.556 57.991 56.400 0.058 0.000 0.811 361 E CB 0.186 29.910 29.700 0.040 0.000 0.746 361 E HN 0.683 nan 8.360 nan 0.000 0.466 362 T N -2.404 112.223 114.554 0.121 0.000 2.951 362 T HA -0.034 4.314 4.350 -0.002 0.000 0.268 362 T C 1.874 176.751 174.700 0.295 0.000 1.073 362 T CA 0.959 63.180 62.100 0.202 0.000 1.134 362 T CB -0.092 68.964 68.868 0.314 0.000 0.884 362 T HN 0.008 nan 8.240 nan 0.000 0.479 363 V N 2.591 122.619 119.914 0.191 0.000 2.302 363 V HA -0.090 4.029 4.120 -0.002 0.000 0.243 363 V C 3.211 179.453 176.094 0.246 0.000 1.036 363 V CA 1.825 64.221 62.300 0.160 0.000 1.020 363 V CB -0.798 30.970 31.823 -0.091 0.000 0.657 363 V HN 0.740 nan 8.190 nan 0.000 0.453 364 S N 1.170 116.958 115.700 0.147 0.000 2.383 364 S HA -0.081 4.388 4.470 -0.002 0.000 0.227 364 S C 2.046 176.697 174.600 0.084 0.000 1.026 364 S CA 1.398 59.668 58.200 0.117 0.000 0.981 364 S CB -0.840 62.404 63.200 0.074 0.000 0.818 364 S HN 0.540 nan 8.310 nan 0.000 0.472 365 G N 0.249 109.087 108.800 0.064 0.000 2.448 365 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.218 365 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.218 365 G C 1.421 176.308 174.900 -0.023 0.000 1.135 365 G CA 1.155 46.251 45.100 -0.008 0.000 0.784 365 G HN 0.544 nan 8.290 nan 0.000 0.543 366 T N -0.741 113.856 114.554 0.071 0.000 3.040 366 T HA 0.055 4.404 4.350 -0.002 0.000 0.252 366 T C 1.191 175.974 174.700 0.137 0.000 1.064 366 T CA -0.161 61.979 62.100 0.067 0.000 1.110 366 T CB -0.216 68.675 68.868 0.038 0.000 0.921 366 T HN 0.214 nan 8.240 nan 0.000 0.480 367 C N 3.908 123.329 119.300 0.203 0.000 2.657 367 C HA 0.316 4.775 4.460 -0.002 0.000 0.404 367 C C 2.052 177.033 174.990 -0.015 0.000 1.369 367 C CA -0.371 58.651 59.018 0.007 0.000 1.665 367 C CB -1.013 26.745 27.740 0.030 0.000 2.453 367 C HN 0.457 nan 8.230 nan 0.000 0.599 368 V N 3.366 123.250 119.914 -0.050 0.000 3.565 368 V HA 0.359 4.478 4.120 -0.002 0.000 0.260 368 V C 0.732 176.817 176.094 -0.014 0.000 1.231 368 V CA 0.816 63.124 62.300 0.014 0.000 1.100 368 V CB -0.415 31.429 31.823 0.035 0.000 0.807 368 V HN 0.865 nan 8.190 nan 0.000 0.454 369 T N 0.607 115.119 114.554 -0.071 0.000 3.012 369 T HA 0.609 4.958 4.350 -0.002 0.000 0.330 369 T C -1.424 173.214 174.700 -0.103 0.000 1.321 369 T CA -0.544 61.519 62.100 -0.061 0.000 1.067 369 T CB 2.114 70.957 68.868 -0.041 0.000 1.235 369 T HN 0.690 nan 8.240 nan 0.000 0.479 370 R N 3.114 123.575 120.500 -0.066 0.000 2.563 370 R HA 0.409 4.748 4.340 -0.002 0.000 0.262 370 R C -1.212 175.071 176.300 -0.028 0.000 1.128 370 R CA -0.314 55.748 56.100 -0.064 0.000 0.969 370 R CB 0.921 31.181 30.300 -0.068 0.000 1.251 370 R HN 0.738 nan 8.270 nan 0.000 0.442 371 D N 3.166 123.556 120.400 -0.017 0.000 2.701 371 D HA -0.192 4.447 4.640 -0.002 0.000 0.235 371 D C 0.770 177.067 176.300 -0.004 0.000 1.155 371 D CA 2.236 56.233 54.000 -0.005 0.000 0.649 371 D CB -1.066 39.735 40.800 0.002 0.000 1.050 371 D HN 1.081 nan 8.370 nan 0.000 0.425 372 G N -1.758 107.037 108.800 -0.008 0.000 2.179 372 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.260 372 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.260 372 G C 0.327 175.222 174.900 -0.007 0.000 0.977 372 G CA 0.559 45.655 45.100 -0.006 0.000 0.641 372 G HN 1.310 nan 8.290 nan 0.000 0.533 373 A N -0.086 122.729 122.820 -0.009 0.000 2.331 373 A HA 0.800 5.119 4.320 -0.002 0.000 0.320 373 A C 0.049 177.627 177.584 -0.010 0.000 1.138 373 A CA -0.640 51.393 52.037 -0.007 0.000 0.790 373 A CB 0.977 19.975 19.000 -0.003 0.000 1.206 373 A HN 0.633 nan 8.150 nan 0.000 0.470 374 I N 3.711 124.275 120.570 -0.009 0.000 2.396 374 I HA 0.090 4.259 4.170 -0.002 0.000 0.289 374 I C 0.968 177.085 176.117 0.001 0.000 1.056 374 I CA -0.154 61.141 61.300 -0.009 0.000 1.365 374 I CB 1.322 39.313 38.000 -0.015 0.000 1.407 374 I HN 0.524 nan 8.210 nan 0.000 0.509 375 V N 5.532 125.456 119.914 0.015 0.000 2.283 375 V HA -0.131 3.987 4.120 -0.002 0.000 0.239 375 V C 1.005 177.148 176.094 0.081 0.000 1.035 375 V CA 1.003 63.329 62.300 0.043 0.000 1.018 375 V CB -0.387 31.465 31.823 0.048 0.000 0.658 375 V HN 0.688 nan 8.190 nan 0.000 0.459 376 H N 2.853 121.919 119.070 -0.007 0.000 2.690 376 H HA 0.323 4.878 4.556 -0.002 0.000 0.280 376 H C -2.277 173.047 175.328 -0.006 0.000 1.138 376 H CA -2.000 54.047 56.048 -0.003 0.000 1.241 376 H CB 1.321 31.084 29.762 0.000 0.000 1.394 376 H HN 0.300 nan 8.280 nan 0.000 0.489 377 P HA 0.000 nan 4.420 nan 0.000 0.216 377 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 377 P CB 0.000 31.606 31.700 -0.157 0.000 0.726