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 3fij_1_G DATA FIRST_RESID 3 DATA SEQUENCE LKPVIGITGN XXXXXXXXXX XXXXXXXXQR YVDAIQKVGG FPIALPIDDP DATA SEQUENCE STAVQAISLV DGLLLTGGQD ITPQLYLEEP SQEIGAYFPP RDSYEIALVR DATA SEQUENCE AALDAGKPIF AICRGXQLVN VALGGTLYQD ISQVETKALQ HLQRVDEQLG DATA SEQUENCE SHTIDIEPTS ELAKHHPNKK LVNSLHHQFI KKLAPSFKVT ARTADGXIEA DATA SEQUENCE VEGDNLPSWY LGVQWHPELX FQTDPESEQL FQALVDESKK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.864 176.870 -0.011 0.000 1.165 3 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 3 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 4 K N 0.818 121.215 120.400 -0.005 0.000 2.110 4 K HA 0.552 4.871 4.320 -0.002 0.000 0.263 4 K C -2.401 174.240 176.600 0.068 0.000 0.975 4 K CA -1.539 54.772 56.287 0.040 0.000 0.895 4 K CB 0.768 33.315 32.500 0.079 0.000 1.060 4 K HN 0.204 nan 8.250 nan 0.000 0.448 5 P HA 0.007 nan 4.420 nan 0.000 0.267 5 P C -0.767 176.610 177.300 0.129 0.000 1.205 5 P CA -0.269 62.875 63.100 0.073 0.000 0.765 5 P CB 0.466 32.190 31.700 0.041 0.000 0.828 6 V N 5.834 125.830 119.914 0.135 0.000 2.405 6 V HA 0.104 4.223 4.120 -0.002 0.000 0.264 6 V C 0.509 176.672 176.094 0.114 0.000 1.048 6 V CA -0.065 62.345 62.300 0.183 0.000 0.966 6 V CB -0.104 31.828 31.823 0.182 0.000 1.015 6 V HN 0.395 nan 8.190 nan 0.000 0.477 7 I N 4.655 125.279 120.570 0.090 0.000 2.321 7 I HA 0.395 4.564 4.170 -0.002 0.000 0.291 7 I C 0.957 177.101 176.117 0.044 0.000 0.998 7 I CA 0.044 61.386 61.300 0.071 0.000 1.227 7 I CB 1.262 39.309 38.000 0.079 0.000 1.368 7 I HN 0.628 nan 8.210 nan 0.000 0.466 8 G N 7.450 116.282 108.800 0.053 0.000 2.339 8 G HA2 0.571 4.531 3.960 -0.002 0.000 0.287 8 G HA3 0.571 4.531 3.960 -0.002 0.000 0.287 8 G C -0.298 174.618 174.900 0.026 0.000 1.163 8 G CA -0.370 44.753 45.100 0.038 0.000 0.872 8 G HN 0.532 nan 8.290 nan 0.000 0.464 9 I N 1.845 122.418 120.570 0.005 0.000 2.362 9 I HA 0.178 4.347 4.170 -0.002 0.000 0.289 9 I C 0.681 176.779 176.117 -0.032 0.000 0.994 9 I CA -0.534 60.750 61.300 -0.027 0.000 1.158 9 I CB 1.978 39.961 38.000 -0.029 0.000 1.315 9 I HN 0.345 nan 8.210 nan 0.000 0.451 10 T N 4.732 119.251 114.554 -0.057 0.000 2.907 10 T HA 0.465 4.814 4.350 -0.002 0.000 0.298 10 T C 0.326 174.999 174.700 -0.046 0.000 1.017 10 T CA -0.192 61.899 62.100 -0.016 0.000 1.118 10 T CB 0.678 69.537 68.868 -0.015 0.000 0.948 10 T HN 0.809 nan 8.240 nan 0.000 0.531 11 G N 3.615 112.422 108.800 0.012 0.000 2.820 11 G HA2 0.445 4.404 3.960 -0.002 0.000 0.291 11 G HA3 0.445 4.404 3.960 -0.002 0.000 0.291 11 G C -0.144 174.774 174.900 0.030 0.000 1.323 11 G CA -0.826 44.276 45.100 0.004 0.000 1.055 11 G HN 0.760 nan 8.290 nan 0.000 0.520 32 R N -0.530 119.999 120.500 0.049 0.000 2.148 32 R HA 0.144 4.483 4.340 -0.002 0.000 0.223 32 R C 1.301 177.561 176.300 -0.068 0.000 1.088 32 R CA 1.651 57.750 56.100 -0.002 0.000 0.985 32 R CB -0.319 29.934 30.300 -0.079 0.000 0.880 32 R HN 0.376 nan 8.270 nan 0.000 0.451 33 Y N -1.101 119.219 120.300 0.033 0.000 2.242 33 Y HA -0.179 4.370 4.550 -0.002 0.000 0.291 33 Y C 2.223 178.058 175.900 -0.108 0.000 1.137 33 Y CA 1.059 59.147 58.100 -0.021 0.000 1.181 33 Y CB -0.422 38.079 38.460 0.068 0.000 0.989 33 Y HN -0.188 nan 8.280 nan 0.000 0.527 34 V N 0.267 120.243 119.914 0.104 0.000 2.261 34 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 34 V C 1.820 177.879 176.094 -0.058 0.000 1.047 34 V CA 2.159 64.463 62.300 0.007 0.000 1.015 34 V CB -0.600 31.231 31.823 0.013 0.000 0.642 34 V HN 0.357 nan 8.190 nan 0.000 0.446 35 D N 0.450 120.836 120.400 -0.024 0.000 2.116 35 D HA -0.192 4.447 4.640 -0.002 0.000 0.193 35 D C 2.208 178.381 176.300 -0.212 0.000 0.998 35 D CA 1.835 55.846 54.000 0.018 0.000 0.836 35 D CB -0.490 40.442 40.800 0.220 0.000 0.951 35 D HN 0.448 nan 8.370 nan 0.000 0.449 36 A N 0.990 123.407 122.820 -0.672 0.000 1.865 36 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 36 A C 2.213 179.372 177.584 -0.708 0.000 1.191 36 A CA 1.135 52.288 52.037 -1.472 0.000 0.623 36 A CB -0.575 17.046 19.000 -2.298 0.000 0.826 36 A HN 0.122 nan 8.150 nan 0.000 0.444 37 I N -0.118 120.235 120.570 -0.362 0.000 2.099 37 I HA -0.281 3.888 4.170 -0.002 0.000 0.239 37 I C 2.655 178.721 176.117 -0.086 0.000 1.066 37 I CA 1.798 63.029 61.300 -0.115 0.000 1.324 37 I CB -1.815 36.170 38.000 -0.025 0.000 1.037 37 I HN 0.473 nan 8.210 nan 0.000 0.401 38 Q N 0.408 120.161 119.800 -0.080 0.000 2.112 38 Q HA -0.270 4.069 4.340 -0.002 0.000 0.206 38 Q C 2.283 178.279 176.000 -0.007 0.000 0.987 38 Q CA 2.069 57.861 55.803 -0.019 0.000 0.858 38 Q CB -0.241 28.494 28.738 -0.005 0.000 0.905 38 Q HN 0.429 nan 8.270 nan 0.000 0.420 39 K N 0.216 120.594 120.400 -0.037 0.000 2.211 39 K HA -0.091 4.228 4.320 -0.002 0.000 0.203 39 K C 1.460 178.060 176.600 -0.000 0.000 1.050 39 K CA 0.843 57.135 56.287 0.008 0.000 0.945 39 K CB 0.232 32.772 32.500 0.066 0.000 0.732 39 K HN 0.023 nan 8.250 nan 0.000 0.451 40 V N 0.094 119.983 119.914 -0.042 0.000 3.623 40 V HA 0.109 4.228 4.120 -0.002 0.000 0.271 40 V C 1.154 177.253 176.094 0.009 0.000 1.248 40 V CA 0.976 63.270 62.300 -0.011 0.000 1.156 40 V CB 0.291 32.105 31.823 -0.014 0.000 0.870 40 V HN 0.718 nan 8.190 nan 0.000 0.453 41 G N -0.476 108.335 108.800 0.018 0.000 2.195 41 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.224 41 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.224 41 G C 0.565 175.498 174.900 0.056 0.000 0.990 41 G CA -0.156 44.965 45.100 0.034 0.000 0.639 41 G HN 0.884 nan 8.290 nan 0.000 0.514 42 G N -0.508 108.324 108.800 0.055 0.000 2.528 42 G HA2 0.585 4.544 3.960 -0.002 0.000 0.289 42 G HA3 0.585 4.544 3.960 -0.002 0.000 0.289 42 G C -0.687 174.298 174.900 0.142 0.000 1.192 42 G CA -0.508 44.645 45.100 0.088 0.000 0.921 42 G HN 0.793 nan 8.290 nan 0.000 0.512 43 F N 3.068 123.030 119.950 0.019 0.000 2.347 43 F HA 0.492 5.018 4.527 -0.001 0.000 0.366 43 F C -1.994 173.825 175.800 0.031 0.000 1.107 43 F CA -3.146 54.867 58.000 0.021 0.000 1.058 43 F CB 1.964 40.975 39.000 0.019 0.000 1.236 43 F HN 0.181 nan 8.300 nan 0.000 0.456 44 P HA 0.249 nan 4.420 nan 0.000 0.278 44 P C -0.984 176.004 177.300 -0.519 0.000 1.238 44 P CA -0.181 62.708 63.100 -0.351 0.000 0.794 44 P CB 1.988 33.559 31.700 -0.216 0.000 0.955 45 I N 1.225 121.657 120.570 -0.229 0.000 2.569 45 I HA 0.350 4.519 4.170 -0.002 0.000 0.290 45 I C -0.050 176.032 176.117 -0.057 0.000 1.088 45 I CA -1.155 60.062 61.300 -0.138 0.000 1.047 45 I CB 1.838 39.827 38.000 -0.018 0.000 1.237 45 I HN 0.365 nan 8.210 nan 0.000 0.421 46 A N 7.573 130.370 122.820 -0.038 0.000 2.276 46 A HA 0.688 5.007 4.320 -0.002 0.000 0.300 46 A C -0.479 177.117 177.584 0.020 0.000 1.235 46 A CA -0.400 51.632 52.037 -0.009 0.000 0.867 46 A CB 0.295 19.289 19.000 -0.009 0.000 1.137 46 A HN 0.657 nan 8.150 nan 0.000 0.527 47 L N 5.805 127.054 121.223 0.043 0.000 2.272 47 L HA 0.318 4.657 4.340 -0.002 0.000 0.284 47 L C -1.767 175.149 176.870 0.077 0.000 1.045 47 L CA -1.728 53.166 54.840 0.089 0.000 0.842 47 L CB 1.036 43.187 42.059 0.152 0.000 1.224 47 L HN 0.583 nan 8.230 nan 0.000 0.430 48 P HA 0.091 nan 4.420 nan 0.000 0.271 48 P C -0.045 177.164 177.300 -0.151 0.000 1.233 48 P CA -0.296 62.784 63.100 -0.035 0.000 0.789 48 P CB 1.140 32.814 31.700 -0.044 0.000 0.951 49 I N 1.079 121.555 120.570 -0.156 0.000 2.618 49 I HA 0.085 4.254 4.170 -0.002 0.000 0.284 49 I C 1.095 176.881 176.117 -0.552 0.000 1.146 49 I CA 0.990 62.094 61.300 -0.327 0.000 1.425 49 I CB -0.009 37.965 38.000 -0.044 0.000 1.383 49 I HN 0.364 nan 8.210 nan 0.000 0.562 50 D N 4.288 123.989 120.400 -1.164 0.000 2.744 50 D HA 0.139 4.778 4.640 -0.002 0.000 0.304 50 D C -1.288 174.760 176.300 -0.418 0.000 1.179 50 D CA -0.490 53.079 54.000 -0.718 0.000 1.024 50 D CB 1.974 42.409 40.800 -0.608 0.000 1.453 50 D HN 0.428 nan 8.370 nan 0.000 0.529 51 D N -0.006 120.339 120.400 -0.092 0.000 2.372 51 D HA 0.105 4.744 4.640 -0.002 0.000 0.243 51 D C -1.675 174.784 176.300 0.266 0.000 1.121 51 D CA -1.329 52.711 54.000 0.067 0.000 0.898 51 D CB 1.777 42.599 40.800 0.038 0.000 1.202 51 D HN -0.024 nan 8.370 nan 0.000 0.428 52 P HA -0.172 nan 4.420 nan 0.000 0.217 52 P C 1.369 178.730 177.300 0.103 0.000 1.148 52 P CA 1.549 64.749 63.100 0.167 0.000 0.828 52 P CB 0.027 31.769 31.700 0.071 0.000 0.783 53 S N -1.479 114.274 115.700 0.088 0.000 2.469 53 S HA -0.135 4.334 4.470 -0.002 0.000 0.238 53 S C 1.723 176.368 174.600 0.075 0.000 0.998 53 S CA 1.703 59.938 58.200 0.059 0.000 0.957 53 S CB -1.822 61.404 63.200 0.043 0.000 0.764 53 S HN 0.316 nan 8.310 nan 0.000 0.514 54 T N -2.253 112.385 114.554 0.140 0.000 3.107 54 T HA 0.551 4.900 4.350 -0.002 0.000 0.249 54 T C 1.700 176.495 174.700 0.158 0.000 1.096 54 T CA 0.336 62.529 62.100 0.155 0.000 1.012 54 T CB -0.062 68.916 68.868 0.183 0.000 0.977 54 T HN 0.442 nan 8.240 nan 0.000 0.527 55 A N 1.376 124.240 122.820 0.073 0.000 1.933 55 A HA 0.079 4.398 4.320 -0.002 0.000 0.218 55 A C 2.439 179.998 177.584 -0.042 0.000 1.175 55 A CA 1.466 53.441 52.037 -0.103 0.000 0.628 55 A CB -1.036 17.811 19.000 -0.255 0.000 0.814 55 A HN 0.425 nan 8.150 nan 0.000 0.444 56 V N -0.052 119.855 119.914 -0.011 0.000 2.343 56 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 56 V C 2.716 178.820 176.094 0.015 0.000 1.051 56 V CA 2.359 64.658 62.300 -0.003 0.000 1.036 56 V CB -0.757 31.068 31.823 0.003 0.000 0.654 56 V HN 0.809 nan 8.190 nan 0.000 0.451 57 Q N -0.334 119.486 119.800 0.034 0.000 2.172 57 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 57 Q C 2.194 178.226 176.000 0.052 0.000 0.964 57 Q CA 1.529 57.358 55.803 0.043 0.000 0.855 57 Q CB -0.206 28.562 28.738 0.051 0.000 0.918 57 Q HN 0.633 nan 8.270 nan 0.000 0.444 58 A N 1.033 123.893 122.820 0.066 0.000 1.855 58 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 58 A C 1.941 179.552 177.584 0.046 0.000 1.191 58 A CA 1.207 53.292 52.037 0.079 0.000 0.613 58 A CB -0.541 18.534 19.000 0.124 0.000 0.829 58 A HN 0.451 nan 8.150 nan 0.000 0.442 59 I N 1.324 121.903 120.570 0.016 0.000 2.286 59 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 59 I C 2.699 178.832 176.117 0.026 0.000 1.115 59 I CA 1.976 63.284 61.300 0.013 0.000 1.392 59 I CB -1.452 36.543 38.000 -0.008 0.000 1.065 59 I HN 0.527 nan 8.210 nan 0.000 0.418 60 S N 0.675 116.390 115.700 0.026 0.000 2.500 60 S HA -0.065 4.404 4.470 -0.002 0.000 0.239 60 S C 1.756 176.377 174.600 0.036 0.000 0.989 60 S CA 0.700 58.917 58.200 0.027 0.000 0.951 60 S CB -0.639 62.575 63.200 0.024 0.000 0.759 60 S HN 0.502 nan 8.310 nan 0.000 0.523 61 L N 1.325 122.575 121.223 0.045 0.000 2.567 61 L HA 0.342 4.681 4.340 -0.002 0.000 0.225 61 L C 0.717 177.626 176.870 0.066 0.000 1.119 61 L CA -0.173 54.700 54.840 0.056 0.000 0.871 61 L CB 0.247 42.345 42.059 0.065 0.000 1.036 61 L HN 0.407 nan 8.230 nan 0.000 0.459 62 V N -5.185 114.764 119.914 0.059 0.000 3.113 62 V HA 0.472 4.591 4.120 -0.002 0.000 0.316 62 V C -0.192 175.936 176.094 0.056 0.000 1.125 62 V CA -0.707 61.632 62.300 0.066 0.000 1.026 62 V CB 2.295 34.157 31.823 0.065 0.000 1.080 62 V HN -0.059 nan 8.190 nan 0.000 0.444 63 D N 1.222 121.658 120.400 0.060 0.000 2.423 63 D HA 0.330 4.969 4.640 -0.002 0.000 0.208 63 D C 0.678 177.010 176.300 0.053 0.000 1.068 63 D CA 1.259 55.288 54.000 0.048 0.000 0.860 63 D CB 1.397 42.222 40.800 0.042 0.000 0.992 63 D HN 0.973 nan 8.370 nan 0.000 0.504 64 G N 0.429 109.269 108.800 0.067 0.000 2.696 64 G HA2 0.554 4.513 3.960 -0.002 0.000 0.295 64 G HA3 0.554 4.513 3.960 -0.002 0.000 0.295 64 G C -1.796 173.161 174.900 0.096 0.000 1.398 64 G CA -0.497 44.655 45.100 0.087 0.000 0.920 64 G HN 0.041 nan 8.290 nan 0.000 0.492 65 L N 1.695 122.990 121.223 0.120 0.000 2.349 65 L HA 0.655 4.994 4.340 -0.002 0.000 0.278 65 L C -1.358 175.585 176.870 0.121 0.000 0.996 65 L CA -1.029 53.869 54.840 0.096 0.000 0.825 65 L CB 1.737 43.837 42.059 0.068 0.000 1.243 65 L HN 0.448 nan 8.230 nan 0.000 0.412 66 L N 6.120 127.391 121.223 0.081 0.000 2.294 66 L HA 0.483 4.822 4.340 -0.002 0.000 0.283 66 L C -1.021 175.808 176.870 -0.070 0.000 1.015 66 L CA -0.100 54.771 54.840 0.052 0.000 0.831 66 L CB 1.374 43.504 42.059 0.117 0.000 1.217 66 L HN 0.477 nan 8.230 nan 0.000 0.420 67 L N 4.998 126.147 121.223 -0.123 0.000 2.265 67 L HA 0.497 4.836 4.340 -0.002 0.000 0.288 67 L C 0.587 177.286 176.870 -0.285 0.000 1.058 67 L CA -0.432 54.307 54.840 -0.168 0.000 0.809 67 L CB 1.364 43.349 42.059 -0.123 0.000 1.179 67 L HN 0.720 nan 8.230 nan 0.000 0.429 68 T N -0.063 114.283 114.554 -0.348 0.000 2.936 68 T HA 0.590 4.939 4.350 -0.002 0.000 0.282 68 T C 0.552 175.127 174.700 -0.210 0.000 1.003 68 T CA -0.520 61.268 62.100 -0.520 0.000 1.005 68 T CB 1.734 70.033 68.868 -0.949 0.000 1.097 68 T HN 0.559 nan 8.240 nan 0.000 0.532 69 G N -1.312 107.478 108.800 -0.016 0.000 2.653 69 G HA2 0.572 4.531 3.960 -0.002 0.000 0.265 69 G HA3 0.572 4.531 3.960 -0.002 0.000 0.265 69 G C 0.333 175.304 174.900 0.118 0.000 1.237 69 G CA -0.193 44.978 45.100 0.119 0.000 0.946 69 G HN 1.415 nan 8.290 nan 0.000 0.522 70 G N -1.748 107.139 108.800 0.145 0.000 2.441 70 G HA2 0.269 4.228 3.960 -0.002 0.000 0.222 70 G HA3 0.269 4.228 3.960 -0.002 0.000 0.222 70 G C -0.728 174.247 174.900 0.126 0.000 1.254 70 G CA -0.676 44.496 45.100 0.121 0.000 0.959 70 G HN 0.742 nan 8.290 nan 0.000 0.474 71 Q N 0.500 120.374 119.800 0.125 0.000 2.382 71 Q HA 0.366 4.705 4.340 -0.002 0.000 0.229 71 Q C -0.567 175.533 176.000 0.167 0.000 1.006 71 Q CA -0.525 55.370 55.803 0.153 0.000 0.916 71 Q CB 0.610 29.448 28.738 0.166 0.000 1.235 71 Q HN 0.459 nan 8.270 nan 0.000 0.512 72 D N 0.816 121.341 120.400 0.208 0.000 2.419 72 D HA 0.048 4.687 4.640 -0.002 0.000 0.236 72 D C -0.100 176.313 176.300 0.187 0.000 1.165 72 D CA 0.391 54.504 54.000 0.188 0.000 0.882 72 D CB 0.475 41.428 40.800 0.255 0.000 1.201 72 D HN 0.298 nan 8.370 nan 0.000 0.443 73 I N 0.606 121.248 120.570 0.121 0.000 2.575 73 I HA -0.006 4.163 4.170 -0.002 0.000 0.285 73 I C 1.312 177.433 176.117 0.007 0.000 1.085 73 I CA -0.309 61.050 61.300 0.099 0.000 1.403 73 I CB 0.805 38.857 38.000 0.087 0.000 1.409 73 I HN 0.249 nan 8.210 nan 0.000 0.557 74 T N 7.026 121.521 114.554 -0.099 0.000 2.831 74 T HA 0.075 4.424 4.350 -0.002 0.000 0.291 74 T C -1.000 173.435 174.700 -0.442 0.000 0.981 74 T CA -1.191 60.590 62.100 -0.532 0.000 1.174 74 T CB 0.764 69.466 68.868 -0.277 0.000 0.929 74 T HN 0.490 nan 8.240 nan 0.000 0.532 75 P HA -0.200 nan 4.420 nan 0.000 0.217 75 P C 1.198 178.018 177.300 -0.800 0.000 1.151 75 P CA 1.385 63.995 63.100 -0.818 0.000 0.849 75 P CB 0.194 31.550 31.700 -0.574 0.000 0.787 76 Q N -0.183 119.343 119.800 -0.457 0.000 2.181 76 Q HA -0.088 4.251 4.340 -0.002 0.000 0.205 76 Q C 2.408 178.268 176.000 -0.234 0.000 0.980 76 Q CA 1.132 56.757 55.803 -0.297 0.000 0.862 76 Q CB -1.129 27.502 28.738 -0.178 0.000 0.905 76 Q HN 0.295 nan 8.270 nan 0.000 0.429 77 L N -0.361 120.747 121.223 -0.192 0.000 2.187 77 L HA -0.166 4.173 4.340 -0.002 0.000 0.213 77 L C 0.943 177.828 176.870 0.024 0.000 1.100 77 L CA 1.031 55.837 54.840 -0.056 0.000 0.765 77 L CB -0.341 41.720 42.059 0.004 0.000 0.904 77 L HN 0.457 nan 8.230 nan 0.000 0.437 78 Y N -3.763 116.482 120.300 -0.093 0.000 2.734 78 Y HA 0.532 5.081 4.550 -0.002 0.000 0.278 78 Y C 0.410 176.263 175.900 -0.078 0.000 1.108 78 Y CA -1.229 56.819 58.100 -0.086 0.000 1.211 78 Y CB 0.065 38.468 38.460 -0.096 0.000 1.182 78 Y HN -0.170 nan 8.280 nan 0.000 0.547 79 L N 0.318 121.458 121.223 -0.139 0.000 3.865 79 L HA -0.274 4.065 4.340 -0.002 0.000 0.408 79 L C -0.535 176.224 176.870 -0.184 0.000 1.209 79 L CA 0.497 55.257 54.840 -0.133 0.000 0.940 79 L CB -2.300 39.728 42.059 -0.052 0.000 1.971 79 L HN 0.652 nan 8.230 nan 0.000 0.899 80 E N -0.702 119.287 120.200 -0.353 0.000 2.312 80 E HA 0.540 4.889 4.350 -0.002 0.000 0.267 80 E C -0.014 176.416 176.600 -0.282 0.000 0.894 80 E CA -1.046 55.171 56.400 -0.305 0.000 0.773 80 E CB 1.914 31.393 29.700 -0.368 0.000 1.241 80 E HN 0.051 nan 8.360 nan 0.000 0.432 81 E N 2.232 122.333 120.200 -0.164 0.000 2.283 81 E HA 0.256 4.605 4.350 -0.002 0.000 0.267 81 E C -2.221 174.321 176.600 -0.097 0.000 1.045 81 E CA -2.004 54.327 56.400 -0.115 0.000 0.884 81 E CB 0.764 30.430 29.700 -0.056 0.000 1.106 81 E HN 0.268 nan 8.360 nan 0.000 0.408 82 P HA -0.019 nan 4.420 nan 0.000 0.267 82 P C -0.250 177.080 177.300 0.051 0.000 1.209 82 P CA 0.017 63.128 63.100 0.019 0.000 0.763 82 P CB 0.527 32.310 31.700 0.138 0.000 0.816 83 S N 2.585 118.325 115.700 0.067 0.000 2.652 83 S HA 0.149 4.618 4.470 -0.002 0.000 0.270 83 S C 1.351 176.010 174.600 0.098 0.000 1.243 83 S CA -0.541 57.705 58.200 0.077 0.000 0.999 83 S CB 1.028 64.282 63.200 0.090 0.000 0.973 83 S HN 0.433 nan 8.310 nan 0.000 0.544 84 Q N 0.559 120.409 119.800 0.083 0.000 2.297 84 Q HA -0.119 4.220 4.340 -0.002 0.000 0.208 84 Q C 1.272 177.327 176.000 0.092 0.000 0.981 84 Q CA 1.479 57.329 55.803 0.079 0.000 0.876 84 Q CB -0.146 28.628 28.738 0.060 0.000 0.921 84 Q HN 0.838 nan 8.270 nan 0.000 0.446 85 E N 0.266 120.536 120.200 0.118 0.000 2.465 85 E HA 0.057 4.406 4.350 -0.002 0.000 0.191 85 E C 0.531 177.256 176.600 0.208 0.000 1.053 85 E CA -0.082 56.401 56.400 0.138 0.000 0.869 85 E CB -0.047 29.745 29.700 0.153 0.000 0.977 85 E HN 0.368 nan 8.360 nan 0.000 0.483 86 I N 1.316 122.016 120.570 0.217 0.000 2.638 86 I HA 0.242 4.411 4.170 -0.002 0.000 0.286 86 I C 0.715 176.981 176.117 0.249 0.000 1.088 86 I CA -0.125 61.352 61.300 0.295 0.000 1.397 86 I CB 1.001 39.156 38.000 0.260 0.000 1.414 86 I HN 0.029 nan 8.210 nan 0.000 0.566 87 G N 4.603 113.583 108.800 0.299 0.000 2.582 87 G HA2 0.582 4.541 3.960 -0.002 0.000 0.232 87 G HA3 0.582 4.541 3.960 -0.002 0.000 0.232 87 G C -0.567 174.451 174.900 0.197 0.000 1.458 87 G CA -0.170 45.034 45.100 0.174 0.000 1.062 87 G HN 0.854 nan 8.290 nan 0.000 0.566 88 A N -1.263 121.624 122.820 0.111 0.000 2.322 88 A HA 0.712 5.031 4.320 -0.002 0.000 0.269 88 A C -0.808 176.868 177.584 0.154 0.000 1.094 88 A CA -0.211 51.832 52.037 0.011 0.000 0.807 88 A CB 0.128 19.112 19.000 -0.026 0.000 1.047 88 A HN 1.226 nan 8.150 nan 0.000 0.487 89 Y N -2.557 117.817 120.300 0.124 0.000 2.597 89 Y HA 0.671 5.220 4.550 -0.001 0.000 0.340 89 Y C -1.283 174.759 175.900 0.238 0.000 1.097 89 Y CA -1.901 56.290 58.100 0.153 0.000 1.037 89 Y CB 1.323 39.854 38.460 0.118 0.000 1.305 89 Y HN 0.561 nan 8.280 nan 0.000 0.463 90 F N 3.938 124.011 119.950 0.205 0.000 2.646 90 F HA 0.468 4.994 4.527 -0.001 0.000 0.364 90 F C -2.169 173.718 175.800 0.145 0.000 1.137 90 F CA -2.403 55.666 58.000 0.116 0.000 1.085 90 F CB 2.056 41.091 39.000 0.058 0.000 1.331 90 F HN 0.300 nan 8.300 nan 0.000 0.472 91 P HA -0.201 nan 4.420 nan 0.000 0.218 91 P C -1.670 175.486 177.300 -0.240 0.000 1.154 91 P CA 1.892 64.924 63.100 -0.114 0.000 0.872 91 P CB -0.636 31.012 31.700 -0.087 0.000 0.790 92 P HA -0.138 nan 4.420 nan 0.000 0.215 92 P C 1.728 178.963 177.300 -0.108 0.000 1.153 92 P CA 1.317 64.193 63.100 -0.373 0.000 0.853 92 P CB -0.289 31.049 31.700 -0.604 0.000 0.788 93 R N 0.122 120.609 120.500 -0.022 0.000 2.080 93 R HA -0.159 4.180 4.340 -0.002 0.000 0.236 93 R C 1.712 178.085 176.300 0.122 0.000 1.137 93 R CA 1.985 58.179 56.100 0.157 0.000 0.943 93 R CB -1.146 29.305 30.300 0.253 0.000 0.846 93 R HN 0.180 nan 8.270 nan 0.000 0.431 94 D N -0.101 120.344 120.400 0.075 0.000 2.106 94 D HA -0.127 4.512 4.640 -0.002 0.000 0.191 94 D C 1.955 178.274 176.300 0.030 0.000 0.997 94 D CA 1.554 55.582 54.000 0.048 0.000 0.834 94 D CB -0.341 40.481 40.800 0.037 0.000 0.956 94 D HN 0.136 nan 8.370 nan 0.000 0.448 95 S N -0.088 115.625 115.700 0.022 0.000 2.359 95 S HA -0.215 4.254 4.470 -0.002 0.000 0.224 95 S C 1.896 176.530 174.600 0.056 0.000 1.035 95 S CA 0.939 59.151 58.200 0.021 0.000 1.018 95 S CB -0.502 62.703 63.200 0.008 0.000 0.876 95 S HN 0.329 nan 8.310 nan 0.000 0.448 96 Y N 2.188 122.469 120.300 -0.031 0.000 2.181 96 Y HA -0.093 4.456 4.550 -0.002 0.000 0.288 96 Y C 2.179 178.070 175.900 -0.015 0.000 1.146 96 Y CA 1.504 59.593 58.100 -0.019 0.000 1.164 96 Y CB -0.311 38.143 38.460 -0.009 0.000 0.982 96 Y HN 0.299 nan 8.280 nan 0.000 0.515 97 E N -0.235 119.953 120.200 -0.020 0.000 2.268 97 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 97 E C 2.170 178.692 176.600 -0.130 0.000 0.995 97 E CA 1.142 57.479 56.400 -0.106 0.000 0.836 97 E CB -0.117 29.573 29.700 -0.018 0.000 0.763 97 E HN 0.557 nan 8.360 nan 0.000 0.491 98 I N 0.962 121.476 120.570 -0.094 0.000 2.286 98 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 98 I C 2.526 178.577 176.117 -0.111 0.000 1.104 98 I CA 0.720 61.967 61.300 -0.088 0.000 1.397 98 I CB -0.205 37.761 38.000 -0.056 0.000 1.072 98 I HN 0.047 nan 8.210 nan 0.000 0.417 99 A N 0.583 123.320 122.820 -0.139 0.000 1.930 99 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 99 A C 2.190 179.655 177.584 -0.199 0.000 1.175 99 A CA 1.279 53.227 52.037 -0.149 0.000 0.627 99 A CB -0.650 18.260 19.000 -0.149 0.000 0.815 99 A HN 0.297 nan 8.150 nan 0.000 0.443 100 L N -0.583 120.460 121.223 -0.301 0.000 2.046 100 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 100 L C 2.564 179.346 176.870 -0.147 0.000 1.077 100 L CA 1.922 56.596 54.840 -0.277 0.000 0.747 100 L CB -0.544 41.311 42.059 -0.339 0.000 0.896 100 L HN 0.261 nan 8.230 nan 0.000 0.432 101 V N -0.755 119.084 119.914 -0.125 0.000 2.427 101 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 101 V C 2.687 178.738 176.094 -0.072 0.000 1.051 101 V CA 1.538 63.785 62.300 -0.089 0.000 1.048 101 V CB -0.274 31.488 31.823 -0.102 0.000 0.666 101 V HN 0.486 nan 8.190 nan 0.000 0.456 102 R N 0.232 120.686 120.500 -0.076 0.000 2.075 102 R HA -0.044 4.295 4.340 -0.002 0.000 0.232 102 R C 2.432 178.703 176.300 -0.047 0.000 1.126 102 R CA 1.478 57.544 56.100 -0.057 0.000 0.963 102 R CB -0.679 29.588 30.300 -0.055 0.000 0.858 102 R HN 0.593 nan 8.270 nan 0.000 0.435 103 A N 1.148 123.934 122.820 -0.058 0.000 1.969 103 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 103 A C 2.312 179.880 177.584 -0.026 0.000 1.169 103 A CA 1.548 53.559 52.037 -0.042 0.000 0.635 103 A CB -0.453 18.515 19.000 -0.054 0.000 0.810 103 A HN 0.399 nan 8.150 nan 0.000 0.445 104 A N -0.122 122.681 122.820 -0.027 0.000 1.873 104 A HA 0.013 4.332 4.320 -0.002 0.000 0.215 104 A C 2.133 179.722 177.584 0.008 0.000 1.186 104 A CA 1.362 53.398 52.037 -0.001 0.000 0.616 104 A CB -0.580 18.424 19.000 0.007 0.000 0.823 104 A HN 0.451 nan 8.150 nan 0.000 0.442 105 L N -0.643 120.576 121.223 -0.007 0.000 2.083 105 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 105 L C 2.230 179.097 176.870 -0.006 0.000 1.083 105 L CA 1.635 56.471 54.840 -0.007 0.000 0.752 105 L CB -0.692 41.350 42.059 -0.028 0.000 0.899 105 L HN 0.325 nan 8.230 nan 0.000 0.433 106 D N 0.336 120.729 120.400 -0.011 0.000 2.092 106 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 106 D C 1.993 178.293 176.300 -0.000 0.000 0.994 106 D CA 1.601 55.596 54.000 -0.009 0.000 0.828 106 D CB -0.050 40.743 40.800 -0.012 0.000 0.963 106 D HN 0.292 nan 8.370 nan 0.000 0.450 107 A N -0.705 122.117 122.820 0.004 0.000 2.252 107 A HA 0.389 4.708 4.320 -0.002 0.000 0.207 107 A C 1.838 179.434 177.584 0.020 0.000 1.194 107 A CA 1.065 53.109 52.037 0.011 0.000 0.809 107 A CB -0.722 18.286 19.000 0.013 0.000 0.814 107 A HN 0.311 nan 8.150 nan 0.000 0.482 108 G N -0.259 108.554 108.800 0.023 0.000 2.205 108 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.269 108 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.269 108 G C 0.365 175.301 174.900 0.060 0.000 0.977 108 G CA 0.766 45.888 45.100 0.037 0.000 0.652 108 G HN 0.518 nan 8.290 nan 0.000 0.539 109 K N 0.900 121.334 120.400 0.057 0.000 2.469 109 K HA 0.218 4.537 4.320 -0.002 0.000 0.274 109 K C -2.208 174.466 176.600 0.125 0.000 0.983 109 K CA -1.170 55.161 56.287 0.074 0.000 0.974 109 K CB 0.216 32.752 32.500 0.060 0.000 0.913 109 K HN 0.147 nan 8.250 nan 0.000 0.493 110 P HA 0.214 nan 4.420 nan 0.000 0.272 110 P C -0.378 177.111 177.300 0.315 0.000 1.223 110 P CA 0.067 63.345 63.100 0.296 0.000 0.784 110 P CB 0.508 32.346 31.700 0.231 0.000 0.923 111 I N 2.105 122.935 120.570 0.433 0.000 2.533 111 I HA 0.387 4.557 4.170 -0.002 0.000 0.290 111 I C -1.051 175.328 176.117 0.436 0.000 1.056 111 I CA -0.673 60.854 61.300 0.379 0.000 1.057 111 I CB 1.720 39.918 38.000 0.330 0.000 1.240 111 I HN 0.205 nan 8.210 nan 0.000 0.423 112 F N 6.687 126.721 119.950 0.141 0.000 2.496 112 F HA 0.790 5.316 4.527 -0.001 0.000 0.341 112 F C -0.485 175.270 175.800 -0.075 0.000 1.134 112 F CA -1.075 56.904 58.000 -0.036 0.000 0.968 112 F CB 1.165 40.175 39.000 0.017 0.000 1.205 112 F HN 0.448 nan 8.300 nan 0.000 0.436 113 A N 6.911 129.552 122.820 -0.297 0.000 2.325 113 A HA 0.868 5.188 4.320 -0.002 0.000 0.333 113 A C -1.089 176.094 177.584 -0.669 0.000 1.155 113 A CA -0.631 51.184 52.037 -0.371 0.000 0.814 113 A CB 0.856 19.819 19.000 -0.061 0.000 1.206 113 A HN 0.714 nan 8.150 nan 0.000 0.482 114 I N 1.130 121.370 120.570 -0.551 0.000 2.582 114 I HA 0.337 4.506 4.170 -0.002 0.000 0.292 114 I C 0.813 176.681 176.117 -0.414 0.000 1.066 114 I CA -0.457 60.508 61.300 -0.558 0.000 1.053 114 I CB 1.607 39.329 38.000 -0.463 0.000 1.241 114 I HN 1.120 nan 8.210 nan 0.000 0.421 115 C N 4.085 123.113 119.300 -0.452 0.000 2.650 115 C HA -0.365 4.094 4.460 -0.002 0.000 0.148 115 C C 2.893 177.749 174.990 -0.222 0.000 1.104 115 C CA 2.138 60.959 59.018 -0.328 0.000 1.084 115 C CB -1.275 26.271 27.740 -0.323 0.000 3.217 115 C HN 1.089 nan 8.230 nan 0.000 1.005 116 R N 1.593 122.019 120.500 -0.123 0.000 2.119 116 R HA -0.017 4.322 4.340 -0.002 0.000 0.246 116 R C 1.288 177.514 176.300 -0.124 0.000 1.146 116 R CA 2.183 58.233 56.100 -0.084 0.000 0.962 116 R CB -1.201 29.092 30.300 -0.012 0.000 0.863 116 R HN 0.999 nan 8.270 nan 0.000 0.442 120 L N 1.139 122.274 121.223 -0.147 0.000 1.994 120 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 120 L C 1.992 178.763 176.870 -0.166 0.000 1.071 120 L CA 1.593 56.359 54.840 -0.124 0.000 0.745 120 L CB -0.277 41.729 42.059 -0.089 0.000 0.892 120 L HN 0.098 nan 8.230 nan 0.000 0.431 121 V N 0.587 120.381 119.914 -0.200 0.000 2.282 121 V HA -0.381 3.738 4.120 -0.002 0.000 0.249 121 V C 2.512 178.376 176.094 -0.383 0.000 1.057 121 V CA 2.308 64.433 62.300 -0.292 0.000 1.032 121 V CB -1.047 30.544 31.823 -0.386 0.000 0.645 121 V HN 0.663 nan 8.190 nan 0.000 0.447 122 N N -0.119 118.340 118.700 -0.402 0.000 2.244 122 N HA -0.125 4.614 4.740 -0.002 0.000 0.183 122 N C 1.701 177.036 175.510 -0.292 0.000 1.016 122 N CA 1.470 54.259 53.050 -0.435 0.000 0.866 122 N CB 0.154 38.418 38.487 -0.371 0.000 0.980 122 N HN 0.380 nan 8.380 nan 0.000 0.430 123 V N 1.291 121.067 119.914 -0.230 0.000 2.407 123 V HA -0.046 4.073 4.120 -0.002 0.000 0.245 123 V C 2.483 178.520 176.094 -0.094 0.000 1.041 123 V CA 1.443 63.653 62.300 -0.150 0.000 1.040 123 V CB -0.681 31.084 31.823 -0.096 0.000 0.671 123 V HN 0.326 nan 8.190 nan 0.000 0.455 124 A N -0.405 122.349 122.820 -0.110 0.000 2.076 124 A HA -0.081 4.238 4.320 -0.002 0.000 0.220 124 A C 1.804 179.350 177.584 -0.064 0.000 1.160 124 A CA 1.421 53.410 52.037 -0.081 0.000 0.653 124 A CB -0.387 18.556 19.000 -0.096 0.000 0.801 124 A HN 0.542 nan 8.150 nan 0.000 0.455 125 L N -1.645 119.531 121.223 -0.079 0.000 3.017 125 L HA 0.376 4.715 4.340 -0.002 0.000 0.255 125 L C 1.322 178.184 176.870 -0.013 0.000 1.247 125 L CA 0.357 55.186 54.840 -0.018 0.000 1.038 125 L CB 0.151 42.255 42.059 0.075 0.000 1.380 125 L HN 0.503 nan 8.230 nan 0.000 0.548 126 G N -0.522 108.257 108.800 -0.035 0.000 2.194 126 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.236 126 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.236 126 G C 0.588 175.460 174.900 -0.046 0.000 0.987 126 G CA -0.249 44.837 45.100 -0.025 0.000 0.635 126 G HN 0.521 nan 8.290 nan 0.000 0.520 127 G N -0.424 108.317 108.800 -0.098 0.000 2.621 127 G HA2 0.720 4.679 3.960 -0.002 0.000 0.271 127 G HA3 0.720 4.679 3.960 -0.002 0.000 0.271 127 G C 0.334 175.132 174.900 -0.171 0.000 1.236 127 G CA 1.035 46.052 45.100 -0.138 0.000 0.958 127 G HN 1.433 nan 8.290 nan 0.000 0.512 128 T N -2.636 111.775 114.554 -0.237 0.000 2.887 128 T HA 0.746 5.095 4.350 -0.002 0.000 0.292 128 T C -0.472 173.912 174.700 -0.527 0.000 1.087 128 T CA -0.856 61.020 62.100 -0.373 0.000 1.009 128 T CB 1.621 70.399 68.868 -0.151 0.000 1.203 128 T HN 0.420 nan 8.240 nan 0.000 0.518 129 L N -0.402 120.361 121.223 -0.767 0.000 2.359 129 L HA 0.559 4.898 4.340 -0.002 0.000 0.256 129 L C -1.311 175.428 176.870 -0.218 0.000 1.026 129 L CA -1.472 53.087 54.840 -0.468 0.000 0.828 129 L CB 1.836 43.563 42.059 -0.554 0.000 1.406 129 L HN 0.680 nan 8.230 nan 0.000 0.413 130 Y N 0.665 120.961 120.300 -0.007 0.000 2.350 130 Y HA 0.146 4.696 4.550 -0.002 0.000 0.340 130 Y C 1.260 177.216 175.900 0.093 0.000 1.006 130 Y CA 0.006 58.162 58.100 0.093 0.000 1.166 130 Y CB 1.282 39.848 38.460 0.176 0.000 1.168 130 Y HN 0.544 nan 8.280 nan 0.000 0.502 131 Q N 1.365 121.321 119.800 0.259 0.000 2.364 131 Q HA -0.124 4.215 4.340 -0.002 0.000 0.209 131 Q C -0.276 175.823 176.000 0.164 0.000 0.977 131 Q CA 1.301 57.223 55.803 0.199 0.000 0.885 131 Q CB 0.230 29.087 28.738 0.197 0.000 0.941 131 Q HN 0.715 nan 8.270 nan 0.000 0.464 132 D N -2.253 118.287 120.400 0.234 0.000 2.683 132 D HA 0.080 4.719 4.640 -0.002 0.000 0.246 132 D C -0.275 176.221 176.300 0.326 0.000 1.238 132 D CA -0.522 53.643 54.000 0.276 0.000 0.759 132 D CB 0.716 41.721 40.800 0.342 0.000 1.349 132 D HN -0.084 nan 8.370 nan 0.000 0.426 133 I N 1.583 122.386 120.570 0.388 0.000 2.567 133 I HA -0.158 4.011 4.170 -0.002 0.000 0.257 133 I C 1.552 177.769 176.117 0.168 0.000 1.184 133 I CA 1.795 63.337 61.300 0.403 0.000 1.451 133 I CB 0.050 38.311 38.000 0.435 0.000 1.089 133 I HN 0.465 nan 8.210 nan 0.000 0.441 134 S N -0.429 115.371 115.700 0.167 0.000 2.489 134 S HA -0.128 4.341 4.470 -0.002 0.000 0.228 134 S C 1.617 176.270 174.600 0.090 0.000 0.995 134 S CA 0.415 58.679 58.200 0.107 0.000 0.934 134 S CB -0.262 63.003 63.200 0.108 0.000 0.771 134 S HN 0.628 nan 8.310 nan 0.000 0.522 135 Q N 0.940 120.816 119.800 0.127 0.000 2.403 135 Q HA 0.265 4.604 4.340 -0.002 0.000 0.203 135 Q C -0.430 175.649 176.000 0.130 0.000 0.932 135 Q CA -0.102 55.796 55.803 0.158 0.000 0.945 135 Q CB 0.336 29.223 28.738 0.248 0.000 1.045 135 Q HN 0.411 nan 8.270 nan 0.000 0.511 136 V N 2.848 122.713 119.914 -0.082 0.000 2.546 136 V HA -0.036 4.083 4.120 -0.002 0.000 0.284 136 V C 1.453 177.486 176.094 -0.101 0.000 1.050 136 V CA -0.249 61.876 62.300 -0.292 0.000 0.981 136 V CB 1.249 32.711 31.823 -0.602 0.000 0.990 136 V HN 0.327 nan 8.190 nan 0.000 0.474 137 E N 2.167 122.346 120.200 -0.036 0.000 2.153 137 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 137 E C 1.045 177.623 176.600 -0.036 0.000 0.988 137 E CA 0.901 57.297 56.400 -0.007 0.000 0.811 137 E CB -0.157 29.558 29.700 0.025 0.000 0.746 137 E HN 0.589 nan 8.360 nan 0.000 0.466 138 T N 1.314 115.822 114.554 -0.077 0.000 2.767 138 T HA 0.125 4.474 4.350 -0.002 0.000 0.288 138 T C -0.095 174.551 174.700 -0.089 0.000 0.963 138 T CA -0.789 61.268 62.100 -0.071 0.000 1.019 138 T CB 0.911 69.734 68.868 -0.076 0.000 0.923 138 T HN -0.168 nan 8.240 nan 0.000 0.468 139 K N 4.046 124.415 120.400 -0.053 0.000 2.366 139 K HA 0.212 4.531 4.320 -0.002 0.000 0.279 139 K C 0.382 176.953 176.600 -0.048 0.000 1.098 139 K CA -0.049 56.214 56.287 -0.040 0.000 1.087 139 K CB -0.367 32.122 32.500 -0.017 0.000 0.901 139 K HN 0.792 nan 8.250 nan 0.000 0.463 140 A N 5.030 127.811 122.820 -0.065 0.000 2.296 140 A HA 0.318 4.637 4.320 -0.002 0.000 0.264 140 A C 0.602 178.209 177.584 0.040 0.000 1.097 140 A CA -0.462 51.550 52.037 -0.040 0.000 0.811 140 A CB 0.355 19.286 19.000 -0.115 0.000 1.072 140 A HN 0.758 nan 8.150 nan 0.000 0.495 141 L N -0.488 120.775 121.223 0.066 0.000 2.540 141 L HA 0.246 4.585 4.340 -0.002 0.000 0.215 141 L C 1.056 177.931 176.870 0.008 0.000 1.204 141 L CA -0.332 54.513 54.840 0.008 0.000 0.841 141 L CB 0.180 42.210 42.059 -0.048 0.000 1.420 141 L HN 0.868 nan 8.230 nan 0.000 0.519 142 Q N -0.266 119.494 119.800 -0.065 0.000 2.288 142 Q HA 0.064 4.403 4.340 -0.002 0.000 0.258 142 Q C -0.303 175.585 176.000 -0.187 0.000 0.957 142 Q CA -0.112 55.659 55.803 -0.053 0.000 0.919 142 Q CB 0.563 29.274 28.738 -0.045 0.000 1.185 142 Q HN 0.477 nan 8.270 nan 0.000 0.408 143 H N 4.242 123.345 119.070 0.056 0.000 2.784 143 H HA 0.175 4.730 4.556 -0.002 0.000 0.273 143 H C -0.828 174.340 175.328 -0.267 0.000 1.112 143 H CA -0.015 55.973 56.048 -0.100 0.000 1.162 143 H CB 1.035 30.643 29.762 -0.256 0.000 1.586 143 H HN 0.419 nan 8.280 nan 0.000 0.548 144 L N 3.119 124.310 121.223 -0.054 0.000 2.488 144 L HA 0.202 4.541 4.340 -0.002 0.000 0.250 144 L C 0.298 177.142 176.870 -0.043 0.000 1.280 144 L CA -0.654 54.160 54.840 -0.044 0.000 0.929 144 L CB 0.757 42.809 42.059 -0.011 0.000 1.200 144 L HN 0.130 nan 8.230 nan 0.000 0.495 145 Q N 0.469 120.230 119.800 -0.064 0.000 2.386 145 Q HA 0.085 4.424 4.340 -0.002 0.000 0.282 145 Q C -0.025 175.945 176.000 -0.051 0.000 1.050 145 Q CA 0.104 55.864 55.803 -0.070 0.000 0.918 145 Q CB 1.037 29.716 28.738 -0.098 0.000 1.266 145 Q HN 0.403 nan 8.270 nan 0.000 0.423 146 R N 1.346 121.819 120.500 -0.045 0.000 2.290 146 R HA 0.190 4.529 4.340 -0.002 0.000 0.197 146 R C -0.068 176.209 176.300 -0.039 0.000 0.913 146 R CA 0.191 56.269 56.100 -0.037 0.000 1.040 146 R CB 0.253 30.535 30.300 -0.030 0.000 0.992 146 R HN 0.575 nan 8.270 nan 0.000 0.500 147 V N 1.568 121.454 119.914 -0.046 0.000 3.237 147 V HA -0.040 4.079 4.120 -0.002 0.000 0.305 147 V C 0.479 176.546 176.094 -0.044 0.000 1.096 147 V CA -0.839 61.433 62.300 -0.045 0.000 1.130 147 V CB 0.547 32.338 31.823 -0.054 0.000 1.048 147 V HN 0.214 nan 8.190 nan 0.000 0.484 148 D N 2.414 122.790 120.400 -0.040 0.000 2.554 148 D HA -0.108 4.531 4.640 -0.002 0.000 0.251 148 D C 1.569 177.845 176.300 -0.041 0.000 1.213 148 D CA 0.566 54.543 54.000 -0.039 0.000 0.900 148 D CB 0.567 41.345 40.800 -0.037 0.000 1.135 148 D HN 0.862 nan 8.370 nan 0.000 0.522 149 E N 2.728 122.903 120.200 -0.042 0.000 2.284 149 E HA -0.323 4.026 4.350 -0.002 0.000 0.200 149 E C 0.809 177.397 176.600 -0.020 0.000 1.008 149 E CA 1.172 57.547 56.400 -0.040 0.000 0.829 149 E CB -0.200 29.465 29.700 -0.057 0.000 0.744 149 E HN 0.689 nan 8.360 nan 0.000 0.491 150 Q N -0.034 119.750 119.800 -0.026 0.000 2.472 150 Q HA 0.090 4.429 4.340 -0.002 0.000 0.208 150 Q C -0.101 175.888 176.000 -0.019 0.000 0.958 150 Q CA 0.148 55.939 55.803 -0.021 0.000 0.932 150 Q CB 0.201 28.912 28.738 -0.045 0.000 1.007 150 Q HN 0.196 nan 8.270 nan 0.000 0.508 151 L N -0.430 120.775 121.223 -0.030 0.000 2.334 151 L HA 0.479 4.818 4.340 -0.002 0.000 0.270 151 L C 0.538 177.373 176.870 -0.058 0.000 1.018 151 L CA -0.451 54.364 54.840 -0.041 0.000 0.811 151 L CB 1.257 43.288 42.059 -0.045 0.000 1.271 151 L HN -0.093 nan 8.230 nan 0.000 0.443 152 G N -0.543 108.210 108.800 -0.079 0.000 2.444 152 G HA2 0.460 4.419 3.960 -0.002 0.000 0.268 152 G HA3 0.460 4.419 3.960 -0.002 0.000 0.268 152 G C 0.351 175.181 174.900 -0.117 0.000 1.203 152 G CA 0.322 45.351 45.100 -0.118 0.000 0.835 152 G HN 0.736 nan 8.290 nan 0.000 0.543 153 S N 0.253 115.848 115.700 -0.174 0.000 2.731 153 S HA 0.134 4.603 4.470 -0.002 0.000 0.244 153 S C 0.527 175.078 174.600 -0.083 0.000 1.084 153 S CA 0.261 58.369 58.200 -0.153 0.000 0.877 153 S CB -0.001 63.077 63.200 -0.204 0.000 0.798 153 S HN 0.881 nan 8.310 nan 0.000 0.496 154 H N 2.388 121.419 119.070 -0.066 0.000 2.469 154 H HA 0.700 5.256 4.556 -0.001 0.000 0.342 154 H C -0.378 174.910 175.328 -0.066 0.000 1.115 154 H CA -0.930 55.079 56.048 -0.066 0.000 1.204 154 H CB 0.121 29.834 29.762 -0.082 0.000 1.492 154 H HN 0.146 nan 8.280 nan 0.000 0.499 155 T N 1.783 116.395 114.554 0.097 0.000 2.884 155 T HA 0.468 4.817 4.350 -0.002 0.000 0.298 155 T C 0.664 175.350 174.700 -0.023 0.000 0.998 155 T CA -0.819 61.290 62.100 0.015 0.000 1.124 155 T CB -0.059 68.806 68.868 -0.005 0.000 0.931 155 T HN 0.741 nan 8.240 nan 0.000 0.531 156 I N -0.636 119.908 120.570 -0.043 0.000 2.562 156 I HA 0.610 4.779 4.170 -0.002 0.000 0.301 156 I C -0.859 175.256 176.117 -0.003 0.000 1.003 156 I CA -1.165 60.116 61.300 -0.032 0.000 1.127 156 I CB 1.778 39.763 38.000 -0.026 0.000 1.304 156 I HN 0.409 nan 8.210 nan 0.000 0.446 157 D N 6.368 126.780 120.400 0.020 0.000 2.274 157 D HA 0.516 5.155 4.640 -0.002 0.000 0.239 157 D C -0.324 176.011 176.300 0.058 0.000 1.104 157 D CA 0.028 54.046 54.000 0.031 0.000 0.840 157 D CB 2.526 43.341 40.800 0.025 0.000 1.100 157 D HN 0.437 nan 8.370 nan 0.000 0.477 158 I N 1.325 121.935 120.570 0.066 0.000 2.460 158 I HA 0.087 4.256 4.170 -0.002 0.000 0.298 158 I C 0.530 176.691 176.117 0.072 0.000 0.989 158 I CA -0.973 60.383 61.300 0.093 0.000 1.173 158 I CB 1.701 39.773 38.000 0.121 0.000 1.338 158 I HN 0.157 nan 8.210 nan 0.000 0.456 159 E N 8.291 128.535 120.200 0.072 0.000 2.299 159 E HA 0.137 4.486 4.350 -0.002 0.000 0.272 159 E C -2.050 174.582 176.600 0.053 0.000 1.043 159 E CA -1.719 54.714 56.400 0.055 0.000 0.895 159 E CB 1.012 30.743 29.700 0.051 0.000 1.011 159 E HN 0.233 nan 8.360 nan 0.000 0.432 160 P HA -0.176 nan 4.420 nan 0.000 0.217 160 P C 0.519 177.839 177.300 0.033 0.000 1.151 160 P CA 1.890 65.012 63.100 0.036 0.000 0.849 160 P CB 0.093 31.809 31.700 0.027 0.000 0.787 161 T N -4.738 109.835 114.554 0.032 0.000 3.273 161 T HA 0.269 4.618 4.350 -0.002 0.000 0.254 161 T C 0.436 175.157 174.700 0.035 0.000 1.002 161 T CA -0.421 61.696 62.100 0.029 0.000 0.913 161 T CB -0.800 68.082 68.868 0.023 0.000 1.056 161 T HN -0.171 nan 8.240 nan 0.000 0.576 162 S N 1.638 117.365 115.700 0.046 0.000 2.610 162 S HA 0.285 4.754 4.470 -0.002 0.000 0.273 162 S C 1.147 175.790 174.600 0.071 0.000 1.274 162 S CA -0.662 57.570 58.200 0.054 0.000 1.023 162 S CB 1.618 64.859 63.200 0.069 0.000 0.962 162 S HN 0.510 nan 8.310 nan 0.000 0.523 163 E N 1.213 121.456 120.200 0.072 0.000 2.150 163 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 163 E C 1.609 178.340 176.600 0.219 0.000 0.985 163 E CA 0.888 57.375 56.400 0.145 0.000 0.814 163 E CB -0.211 29.547 29.700 0.096 0.000 0.752 163 E HN 0.573 nan 8.360 nan 0.000 0.466 164 L N 0.119 121.425 121.223 0.139 0.000 2.072 164 L HA 0.095 4.434 4.340 -0.002 0.000 0.205 164 L C 2.132 179.116 176.870 0.190 0.000 1.079 164 L CA 2.001 56.947 54.840 0.176 0.000 0.752 164 L CB -0.869 41.294 42.059 0.173 0.000 0.906 164 L HN 0.151 nan 8.230 nan 0.000 0.436 165 A N -0.894 122.007 122.820 0.135 0.000 2.178 165 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 165 A C 2.171 179.778 177.584 0.039 0.000 1.157 165 A CA 1.603 53.700 52.037 0.099 0.000 0.689 165 A CB -0.589 18.454 19.000 0.071 0.000 0.787 165 A HN 0.536 nan 8.150 nan 0.000 0.465 166 K N -1.567 118.829 120.400 -0.006 0.000 2.459 166 K HA 0.026 4.345 4.320 -0.002 0.000 0.193 166 K C 0.755 177.068 176.600 -0.478 0.000 1.030 166 K CA 1.019 57.168 56.287 -0.230 0.000 1.026 166 K CB 0.018 32.338 32.500 -0.301 0.000 0.809 166 K HN 0.743 nan 8.250 nan 0.000 0.504 167 H N -2.252 116.785 119.070 -0.054 0.000 3.400 167 H HA 0.215 4.770 4.556 -0.002 0.000 0.251 167 H C -0.312 174.941 175.328 -0.126 0.000 1.040 167 H CA -0.198 55.767 56.048 -0.138 0.000 1.175 167 H CB 0.670 30.268 29.762 -0.274 0.000 1.487 167 H HN -0.041 nan 8.280 nan 0.000 0.505 168 H N 0.814 120.000 119.070 0.193 0.000 2.600 168 H HA 0.288 4.843 4.556 -0.001 0.000 0.357 168 H C -2.527 172.849 175.328 0.081 0.000 1.106 168 H CA -2.683 53.445 56.048 0.133 0.000 1.193 168 H CB 1.866 31.716 29.762 0.146 0.000 1.594 168 H HN 0.104 nan 8.280 nan 0.000 0.526 169 P HA 0.031 nan 4.420 nan 0.000 0.276 169 P C 0.134 177.481 177.300 0.079 0.000 1.244 169 P CA -0.496 62.664 63.100 0.099 0.000 0.801 169 P CB 1.414 33.154 31.700 0.068 0.000 1.006 170 N N 1.923 120.657 118.700 0.057 0.000 2.482 170 N HA -0.004 4.735 4.740 -0.002 0.000 0.260 170 N C 0.338 175.859 175.510 0.018 0.000 1.236 170 N CA 0.401 53.476 53.050 0.042 0.000 0.938 170 N CB -0.152 38.357 38.487 0.036 0.000 1.128 170 N HN 0.248 nan 8.380 nan 0.000 0.448 171 K N -0.918 119.485 120.400 0.005 0.000 3.339 171 K HA -0.224 4.095 4.320 -0.002 0.000 0.299 171 K C -0.525 176.056 176.600 -0.033 0.000 1.270 171 K CA 0.557 56.838 56.287 -0.010 0.000 0.875 171 K CB -1.731 30.767 32.500 -0.004 0.000 1.298 171 K HN 0.771 nan 8.250 nan 0.000 0.485 172 K N 0.903 121.269 120.400 -0.056 0.000 2.295 172 K HA 0.233 4.552 4.320 -0.002 0.000 0.270 172 K C 0.130 176.645 176.600 -0.142 0.000 1.011 172 K CA -0.283 55.938 56.287 -0.109 0.000 0.953 172 K CB 0.437 32.830 32.500 -0.179 0.000 0.956 172 K HN 0.102 nan 8.250 nan 0.000 0.477 173 L N 4.111 125.250 121.223 -0.140 0.000 2.290 173 L HA 0.322 4.661 4.340 -0.002 0.000 0.284 173 L C -0.270 176.464 176.870 -0.226 0.000 1.078 173 L CA -0.540 54.224 54.840 -0.126 0.000 0.815 173 L CB 1.464 43.470 42.059 -0.088 0.000 1.162 173 L HN 0.387 nan 8.230 nan 0.000 0.435 174 V N 3.395 123.173 119.914 -0.227 0.000 3.040 174 V HA 0.460 4.579 4.120 -0.002 0.000 0.312 174 V C -0.658 175.294 176.094 -0.237 0.000 1.115 174 V CA -0.757 61.306 62.300 -0.397 0.000 0.998 174 V CB 2.609 33.900 31.823 -0.887 0.000 1.042 174 V HN 0.939 nan 8.190 nan 0.000 0.433 175 N N 2.310 120.921 118.700 -0.149 0.000 2.405 175 N HA 0.526 5.265 4.740 -0.002 0.000 0.269 175 N C -0.673 174.875 175.510 0.062 0.000 1.249 175 N CA -0.384 52.625 53.050 -0.068 0.000 0.974 175 N CB 1.571 40.084 38.487 0.044 0.000 1.204 175 N HN 0.493 nan 8.380 nan 0.000 0.565 176 S N -1.552 114.180 115.700 0.054 0.000 2.564 176 S HA 0.695 5.164 4.470 -0.002 0.000 0.274 176 S C -1.360 173.401 174.600 0.269 0.000 1.124 176 S CA -0.779 57.590 58.200 0.281 0.000 0.869 176 S CB 0.278 63.535 63.200 0.096 0.000 1.105 176 S HN 0.488 nan 8.310 nan 0.000 0.472 177 L N 4.723 126.211 121.223 0.443 0.000 2.481 177 L HA 0.404 4.743 4.340 -0.002 0.000 0.263 177 L C -0.964 176.065 176.870 0.265 0.000 1.537 177 L CA -0.504 54.452 54.840 0.193 0.000 0.741 177 L CB 0.254 42.285 42.059 -0.047 0.000 0.974 177 L HN 0.864 nan 8.230 nan 0.000 0.519 178 H N -3.329 115.809 119.070 0.113 0.000 3.017 178 H HA 0.584 5.139 4.556 -0.001 0.000 0.346 178 H C -0.195 175.111 175.328 -0.037 0.000 1.286 178 H CA -0.930 55.132 56.048 0.024 0.000 1.120 178 H CB 1.114 30.820 29.762 -0.092 0.000 1.860 178 H HN 0.277 nan 8.280 nan 0.000 0.542 179 H N -1.332 117.648 119.070 -0.149 0.000 3.230 179 H HA 0.421 4.976 4.556 -0.001 0.000 0.259 179 H C -0.553 174.646 175.328 -0.215 0.000 1.195 179 H CA -0.418 55.522 56.048 -0.180 0.000 1.112 179 H CB 0.738 30.488 29.762 -0.019 0.000 1.638 179 H HN 0.520 nan 8.280 nan 0.000 0.624 180 Q N 0.643 120.010 119.800 -0.722 0.000 2.387 180 Q HA 0.461 4.800 4.340 -0.002 0.000 0.273 180 Q C -1.461 174.195 176.000 -0.574 0.000 1.089 180 Q CA -1.056 54.434 55.803 -0.521 0.000 0.824 180 Q CB 2.627 31.139 28.738 -0.378 0.000 1.367 180 Q HN 0.184 nan 8.270 nan 0.000 0.443 181 F N -0.143 119.816 119.950 0.015 0.000 2.629 181 F HA 0.510 5.036 4.527 -0.002 0.000 0.316 181 F C -0.113 175.700 175.800 0.021 0.000 1.081 181 F CA -0.985 57.017 58.000 0.004 0.000 0.954 181 F CB 0.959 39.962 39.000 0.003 0.000 1.337 181 F HN 0.307 nan 8.300 nan 0.000 0.474 182 I N 1.879 122.553 120.570 0.172 0.000 2.496 182 I HA 0.138 4.307 4.170 -0.002 0.000 0.285 182 I C 0.822 177.005 176.117 0.109 0.000 1.080 182 I CA 0.114 61.425 61.300 0.019 0.000 1.404 182 I CB 1.497 39.465 38.000 -0.052 0.000 1.403 182 I HN 0.737 nan 8.210 nan 0.000 0.539 183 K N 6.024 126.377 120.400 -0.079 0.000 2.183 183 K HA 0.182 4.501 4.320 -0.002 0.000 0.218 183 K C 0.302 176.828 176.600 -0.125 0.000 1.025 183 K CA 0.249 56.401 56.287 -0.224 0.000 0.944 183 K CB 0.328 32.428 32.500 -0.666 0.000 0.936 183 K HN 0.382 nan 8.250 nan 0.000 0.460 184 K N 2.251 122.555 120.400 -0.160 0.000 2.234 184 K HA 0.203 4.522 4.320 -0.002 0.000 0.277 184 K C -0.561 175.983 176.600 -0.094 0.000 1.038 184 K CA -0.322 55.905 56.287 -0.100 0.000 0.888 184 K CB 1.292 33.736 32.500 -0.093 0.000 1.091 184 K HN 0.234 nan 8.250 nan 0.000 0.467 185 L N 2.509 123.697 121.223 -0.057 0.000 2.461 185 L HA 0.129 4.468 4.340 -0.002 0.000 0.272 185 L C 0.159 177.006 176.870 -0.039 0.000 1.197 185 L CA -0.053 54.753 54.840 -0.056 0.000 0.836 185 L CB 0.793 42.852 42.059 -0.000 0.000 1.105 185 L HN 0.751 nan 8.230 nan 0.000 0.477 186 A N 5.514 128.296 122.820 -0.063 0.000 2.286 186 A HA 0.606 4.925 4.320 -0.002 0.000 0.286 186 A C -2.392 175.340 177.584 0.247 0.000 1.097 186 A CA -1.557 50.495 52.037 0.026 0.000 0.821 186 A CB 0.220 19.167 19.000 -0.089 0.000 1.076 186 A HN 0.534 nan 8.150 nan 0.000 0.490 187 P HA 0.160 nan 4.420 nan 0.000 0.266 187 P C 0.157 177.523 177.300 0.110 0.000 1.195 187 P CA 0.998 64.174 63.100 0.126 0.000 0.768 187 P CB 0.625 32.357 31.700 0.055 0.000 0.838 188 S N -1.052 114.608 115.700 -0.066 0.000 3.450 188 S HA -0.159 4.310 4.470 -0.002 0.000 0.288 188 S C -0.274 173.933 174.600 -0.656 0.000 1.256 188 S CA 0.763 58.752 58.200 -0.351 0.000 0.910 188 S CB -2.344 60.557 63.200 -0.498 0.000 1.090 188 S HN 0.398 nan 8.310 nan 0.000 0.630 189 F N 0.977 120.909 119.950 -0.031 0.000 2.613 189 F HA 0.607 5.133 4.527 -0.001 0.000 0.310 189 F C -0.066 175.729 175.800 -0.007 0.000 1.085 189 F CA -1.009 56.982 58.000 -0.016 0.000 0.945 189 F CB 1.633 40.619 39.000 -0.023 0.000 1.298 189 F HN -0.014 nan 8.300 nan 0.000 0.455 190 K N 0.757 121.274 120.400 0.196 0.000 2.378 190 K HA 0.700 5.019 4.320 -0.002 0.000 0.252 190 K C -1.382 175.279 176.600 0.100 0.000 0.931 190 K CA -1.042 55.310 56.287 0.109 0.000 0.794 190 K CB 2.557 35.092 32.500 0.059 0.000 1.181 190 K HN 0.517 nan 8.250 nan 0.000 0.425 191 V N 3.490 123.447 119.914 0.072 0.000 2.485 191 V HA 0.023 4.142 4.120 -0.002 0.000 0.287 191 V C 0.127 176.253 176.094 0.054 0.000 1.022 191 V CA 0.797 63.130 62.300 0.056 0.000 1.067 191 V CB 0.610 32.459 31.823 0.044 0.000 0.967 191 V HN 1.010 nan 8.190 nan 0.000 0.479 192 T N 5.785 120.371 114.554 0.055 0.000 3.040 192 T HA 0.514 4.863 4.350 -0.002 0.000 0.252 192 T C 0.417 175.172 174.700 0.091 0.000 1.064 192 T CA 0.757 62.894 62.100 0.062 0.000 1.110 192 T CB 0.372 69.266 68.868 0.044 0.000 0.921 192 T HN 1.099 nan 8.240 nan 0.000 0.480 193 A N 0.947 123.832 122.820 0.108 0.000 2.572 193 A HA 0.855 5.174 4.320 -0.002 0.000 0.295 193 A C -1.106 176.546 177.584 0.114 0.000 1.072 193 A CA -0.905 51.215 52.037 0.139 0.000 0.691 193 A CB 1.662 20.811 19.000 0.249 0.000 1.291 193 A HN 0.200 nan 8.150 nan 0.000 0.404 194 R N -0.109 120.444 120.500 0.089 0.000 2.643 194 R HA 0.595 4.934 4.340 -0.002 0.000 0.269 194 R C -0.773 175.542 176.300 0.025 0.000 1.037 194 R CA -0.436 55.699 56.100 0.058 0.000 0.894 194 R CB 2.378 32.699 30.300 0.035 0.000 1.238 194 R HN 0.928 nan 8.270 nan 0.000 0.459 195 T N -1.247 113.308 114.554 0.001 0.000 2.874 195 T HA 0.322 4.671 4.350 -0.002 0.000 0.281 195 T C 1.357 176.044 174.700 -0.023 0.000 0.994 195 T CA -0.306 61.756 62.100 -0.063 0.000 1.015 195 T CB 1.522 70.299 68.868 -0.152 0.000 1.028 195 T HN 0.660 nan 8.240 nan 0.000 0.523 196 A N 0.152 122.955 122.820 -0.028 0.000 2.245 196 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 196 A C 1.891 179.468 177.584 -0.012 0.000 1.171 196 A CA 1.357 53.385 52.037 -0.014 0.000 0.688 196 A CB -1.001 17.991 19.000 -0.013 0.000 0.781 196 A HN 0.876 nan 8.150 nan 0.000 0.479 197 D N -0.790 119.609 120.400 -0.002 0.000 2.144 197 D HA 0.247 4.886 4.640 -0.002 0.000 0.200 197 D C 1.284 177.557 176.300 -0.045 0.000 0.978 197 D CA 1.656 55.653 54.000 -0.004 0.000 0.833 197 D CB -0.052 40.798 40.800 0.084 0.000 0.961 197 D HN 0.702 nan 8.370 nan 0.000 0.470 201 E N 4.085 124.361 120.200 0.127 0.000 2.473 201 E HA 0.502 4.851 4.350 -0.002 0.000 0.204 201 E C 0.195 176.889 176.600 0.157 0.000 0.994 201 E CA 0.422 56.956 56.400 0.224 0.000 0.945 201 E CB 1.714 31.654 29.700 0.399 0.000 0.990 201 E HN 0.743 nan 8.360 nan 0.000 0.493 202 A N 0.482 123.351 122.820 0.083 0.000 2.566 202 A HA 0.587 4.906 4.320 -0.002 0.000 0.297 202 A C -1.109 176.461 177.584 -0.023 0.000 1.059 202 A CA -0.523 51.500 52.037 -0.023 0.000 0.691 202 A CB 1.580 20.625 19.000 0.075 0.000 1.282 202 A HN -0.077 nan 8.150 nan 0.000 0.401 203 V N 1.595 121.462 119.914 -0.079 0.000 2.789 203 V HA 0.595 4.714 4.120 -0.002 0.000 0.311 203 V C -0.305 175.781 176.094 -0.014 0.000 1.073 203 V CA -0.495 61.814 62.300 0.015 0.000 0.921 203 V CB 1.924 33.784 31.823 0.062 0.000 1.009 203 V HN 0.999 nan 8.190 nan 0.000 0.426 204 E N 1.265 121.519 120.200 0.091 0.000 2.299 204 E HA 0.637 4.986 4.350 -0.002 0.000 0.265 204 E C 0.015 176.767 176.600 0.253 0.000 0.911 204 E CA -0.757 55.663 56.400 0.033 0.000 0.789 204 E CB 2.261 31.913 29.700 -0.081 0.000 1.246 204 E HN 0.877 nan 8.360 nan 0.000 0.427 205 G N 0.716 109.627 108.800 0.185 0.000 2.483 205 G HA2 0.142 4.101 3.960 -0.002 0.000 0.248 205 G HA3 0.142 4.101 3.960 -0.002 0.000 0.248 205 G C -0.653 174.178 174.900 -0.115 0.000 1.248 205 G CA 0.001 45.099 45.100 -0.004 0.000 0.838 205 G HN 0.390 nan 8.290 nan 0.000 0.566 206 D N 0.592 120.839 120.400 -0.255 0.000 2.473 206 D HA 0.167 4.806 4.640 -0.002 0.000 0.253 206 D C 0.541 176.726 176.300 -0.191 0.000 1.233 206 D CA -0.435 53.465 54.000 -0.166 0.000 0.908 206 D CB 0.204 40.928 40.800 -0.127 0.000 1.170 206 D HN 0.705 nan 8.370 nan 0.000 0.558 207 N N 2.935 121.562 118.700 -0.123 0.000 2.776 207 N HA -0.179 4.560 4.740 -0.002 0.000 0.250 207 N C -0.780 174.650 175.510 -0.133 0.000 1.112 207 N CA 0.110 53.097 53.050 -0.104 0.000 0.733 207 N CB -0.530 37.899 38.487 -0.096 0.000 1.097 207 N HN 0.467 nan 8.380 nan 0.000 0.558 208 L N 0.894 122.023 121.223 -0.156 0.000 2.375 208 L HA 0.315 4.654 4.340 -0.002 0.000 0.271 208 L C -0.707 176.121 176.870 -0.070 0.000 1.107 208 L CA -1.394 53.348 54.840 -0.162 0.000 0.806 208 L CB 0.731 42.657 42.059 -0.220 0.000 1.146 208 L HN 0.037 nan 8.230 nan 0.000 0.447 209 P HA -0.033 nan 4.420 nan 0.000 0.239 209 P C -0.448 176.864 177.300 0.021 0.000 1.184 209 P CA 0.468 63.559 63.100 -0.017 0.000 0.760 209 P CB 0.110 31.797 31.700 -0.022 0.000 0.884 210 S N -2.471 113.254 115.700 0.041 0.000 2.567 210 S HA 0.293 4.762 4.470 -0.002 0.000 0.270 210 S C -1.434 173.278 174.600 0.187 0.000 1.152 210 S CA -1.182 57.089 58.200 0.117 0.000 0.835 210 S CB 0.478 63.748 63.200 0.116 0.000 1.115 210 S HN 0.112 nan 8.310 nan 0.000 0.459 211 W N 2.606 123.938 121.300 0.054 0.000 2.264 211 W HA 0.504 5.163 4.660 -0.002 0.000 0.331 211 W C -1.055 175.556 176.519 0.153 0.000 1.364 211 W CA 0.627 58.011 57.345 0.066 0.000 1.253 211 W CB 0.198 29.672 29.460 0.023 0.000 1.215 211 W HN 0.722 nan 8.180 nan 0.000 0.561 212 Y N 7.983 127.883 120.300 -0.666 0.000 2.401 212 Y HA 0.503 5.052 4.550 -0.002 0.000 0.330 212 Y C -2.118 173.295 175.900 -0.812 0.000 1.071 212 Y CA -1.628 56.109 58.100 -0.606 0.000 1.049 212 Y CB 0.920 39.271 38.460 -0.182 0.000 1.239 212 Y HN 0.386 nan 8.280 nan 0.000 0.437 213 L N 5.793 126.043 121.223 -1.622 0.000 2.409 213 L HA 0.944 5.283 4.340 -0.002 0.000 0.272 213 L C -0.881 175.337 176.870 -1.086 0.000 0.980 213 L CA -0.298 53.813 54.840 -1.215 0.000 0.826 213 L CB 2.036 43.572 42.059 -0.871 0.000 1.268 213 L HN 0.805 nan 8.230 nan 0.000 0.407 214 G N 4.560 112.804 108.800 -0.927 0.000 2.626 214 G HA2 0.597 4.556 3.960 -0.002 0.000 0.304 214 G HA3 0.597 4.556 3.960 -0.002 0.000 0.304 214 G C -1.389 173.235 174.900 -0.460 0.000 1.385 214 G CA -0.389 44.371 45.100 -0.567 0.000 0.957 214 G HN 0.848 nan 8.290 nan 0.000 0.504 215 V N 1.265 120.819 119.914 -0.599 0.000 2.495 215 V HA 0.511 4.630 4.120 -0.002 0.000 0.298 215 V C 0.934 176.605 176.094 -0.706 0.000 1.031 215 V CA -0.857 60.895 62.300 -0.913 0.000 0.871 215 V CB 1.882 32.671 31.823 -1.723 0.000 0.988 215 V HN 0.611 nan 8.190 nan 0.000 0.432 216 Q N 3.563 123.114 119.800 -0.415 0.000 2.224 216 Q HA 0.059 4.398 4.340 -0.002 0.000 0.203 216 Q C 0.701 176.651 176.000 -0.084 0.000 0.970 216 Q CA 1.682 57.335 55.803 -0.250 0.000 0.865 216 Q CB -0.137 28.513 28.738 -0.147 0.000 0.922 216 Q HN 0.907 nan 8.270 nan 0.000 0.445 217 W N -0.947 120.369 121.300 0.028 0.000 1.835 217 W HA 0.389 5.048 4.660 -0.002 0.000 0.458 217 W C -0.102 176.420 176.519 0.006 0.000 1.983 217 W CA -0.404 57.025 57.345 0.140 0.000 2.219 217 W CB 0.002 29.581 29.460 0.198 0.000 1.539 217 W HN -0.090 nan 8.180 nan 0.000 0.760 218 H N 1.629 120.982 119.070 0.472 0.000 2.423 218 H HA 0.148 4.703 4.556 -0.001 0.000 0.237 218 H C -1.684 173.906 175.328 0.435 0.000 1.391 218 H CA -1.380 54.849 56.048 0.301 0.000 1.453 218 H CB 0.879 30.760 29.762 0.199 0.000 1.484 218 H HN 0.202 nan 8.280 nan 0.000 0.505 219 P HA -0.158 nan 4.420 nan 0.000 0.222 219 P C 0.856 178.587 177.300 0.718 0.000 1.147 219 P CA 0.931 64.460 63.100 0.714 0.000 0.790 219 P CB 0.406 32.549 31.700 0.738 0.000 0.780 220 E N -0.515 120.054 120.200 0.614 0.000 2.409 220 E HA -0.034 4.315 4.350 -0.002 0.000 0.198 220 E C 1.159 177.944 176.600 0.308 0.000 1.024 220 E CA 0.571 57.205 56.400 0.390 0.000 0.861 220 E CB -0.833 28.821 29.700 -0.078 0.000 0.788 220 E HN 0.293 nan 8.360 nan 0.000 0.521 224 Q N 1.026 120.204 119.800 -1.038 0.000 2.435 224 Q HA 0.156 4.495 4.340 -0.002 0.000 0.207 224 Q C 1.601 177.428 176.000 -0.289 0.000 0.956 224 Q CA 1.730 57.061 55.803 -0.786 0.000 0.917 224 Q CB -0.034 28.235 28.738 -0.782 0.000 0.997 224 Q HN 0.585 nan 8.270 nan 0.000 0.497 225 T N -1.675 112.772 114.554 -0.178 0.000 3.016 225 T HA 0.081 4.431 4.350 -0.002 0.000 0.271 225 T C -0.978 173.717 174.700 -0.010 0.000 0.968 225 T CA -0.202 61.852 62.100 -0.077 0.000 0.891 225 T CB 0.327 69.149 68.868 -0.076 0.000 1.149 225 T HN 0.094 nan 8.240 nan 0.000 0.524 226 D N 1.841 122.263 120.400 0.037 0.000 2.408 226 D HA 0.399 5.038 4.640 -0.002 0.000 0.261 226 D C -1.409 174.988 176.300 0.163 0.000 1.190 226 D CA -2.183 51.870 54.000 0.089 0.000 0.910 226 D CB 1.931 42.785 40.800 0.091 0.000 1.097 226 D HN -0.018 nan 8.370 nan 0.000 0.522 227 P HA -0.246 nan 4.420 nan 0.000 0.218 227 P C 0.755 178.188 177.300 0.222 0.000 1.152 227 P CA 1.291 64.492 63.100 0.169 0.000 0.857 227 P CB 0.419 32.190 31.700 0.118 0.000 0.787 228 E N -0.177 120.167 120.200 0.239 0.000 2.153 228 E HA -0.088 4.261 4.350 -0.002 0.000 0.194 228 E C 2.212 179.107 176.600 0.492 0.000 0.988 228 E CA 1.055 57.658 56.400 0.338 0.000 0.811 228 E CB -0.410 29.530 29.700 0.400 0.000 0.746 228 E HN 0.279 nan 8.360 nan 0.000 0.466 229 S N 0.860 116.853 115.700 0.488 0.000 2.428 229 S HA -0.150 4.319 4.470 -0.002 0.000 0.230 229 S C 1.865 176.798 174.600 0.555 0.000 1.014 229 S CA 0.698 59.249 58.200 0.586 0.000 0.957 229 S CB -0.047 63.463 63.200 0.517 0.000 0.784 229 S HN 0.283 nan 8.310 nan 0.000 0.499 230 E N 1.262 121.740 120.200 0.464 0.000 2.106 230 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 230 E C 2.033 178.801 176.600 0.281 0.000 0.984 230 E CA 0.808 57.453 56.400 0.408 0.000 0.806 230 E CB -0.044 29.859 29.700 0.339 0.000 0.750 230 E HN 0.547 nan 8.360 nan 0.000 0.458 231 Q N 0.212 120.140 119.800 0.213 0.000 2.112 231 Q HA -0.199 4.140 4.340 -0.002 0.000 0.206 231 Q C 2.415 178.361 176.000 -0.090 0.000 0.987 231 Q CA 1.475 57.346 55.803 0.112 0.000 0.858 231 Q CB -0.142 28.705 28.738 0.182 0.000 0.905 231 Q HN 0.396 nan 8.270 nan 0.000 0.420 232 L N -0.717 120.412 121.223 -0.156 0.000 2.042 232 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 232 L C 2.096 178.549 176.870 -0.695 0.000 1.076 232 L CA 1.257 55.780 54.840 -0.530 0.000 0.749 232 L CB -0.516 41.312 42.059 -0.384 0.000 0.893 232 L HN 0.204 nan 8.230 nan 0.000 0.432 233 F N -0.263 119.538 119.950 -0.249 0.000 2.367 233 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 233 F C 2.739 178.420 175.800 -0.198 0.000 1.094 233 F CA 0.816 58.704 58.000 -0.186 0.000 1.409 233 F CB -0.277 38.672 39.000 -0.085 0.000 1.064 233 F HN 0.040 nan 8.300 nan 0.000 0.528 234 Q N 0.981 120.782 119.800 0.001 0.000 2.079 234 Q HA -0.108 4.231 4.340 -0.002 0.000 0.200 234 Q C 2.272 178.176 176.000 -0.161 0.000 0.974 234 Q CA 1.856 57.634 55.803 -0.041 0.000 0.840 234 Q CB -0.543 28.198 28.738 0.005 0.000 0.898 234 Q HN 0.301 nan 8.270 nan 0.000 0.430 235 A N 0.349 123.002 122.820 -0.278 0.000 1.865 235 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 235 A C 2.033 179.217 177.584 -0.667 0.000 1.191 235 A CA 1.690 53.458 52.037 -0.449 0.000 0.623 235 A CB -1.093 17.581 19.000 -0.543 0.000 0.826 235 A HN 0.497 nan 8.150 nan 0.000 0.444 236 L N -0.029 120.851 121.223 -0.573 0.000 2.042 236 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 236 L C 2.356 179.075 176.870 -0.253 0.000 1.076 236 L CA 2.093 56.684 54.840 -0.414 0.000 0.749 236 L CB -0.570 41.429 42.059 -0.101 0.000 0.893 236 L HN 0.158 nan 8.230 nan 0.000 0.432 237 V N -0.059 119.760 119.914 -0.159 0.000 2.270 237 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 237 V C 2.334 178.352 176.094 -0.127 0.000 1.043 237 V CA 1.964 64.212 62.300 -0.086 0.000 1.014 237 V CB -0.817 30.986 31.823 -0.033 0.000 0.645 237 V HN 0.456 nan 8.190 nan 0.000 0.447 238 D N -0.131 120.165 120.400 -0.173 0.000 2.092 238 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 238 D C 2.177 178.348 176.300 -0.215 0.000 0.994 238 D CA 1.605 55.505 54.000 -0.167 0.000 0.828 238 D CB -0.283 40.416 40.800 -0.168 0.000 0.963 238 D HN 0.439 nan 8.370 nan 0.000 0.450 239 E N 0.431 120.408 120.200 -0.372 0.000 2.209 239 E HA -0.133 4.216 4.350 -0.002 0.000 0.196 239 E C 1.907 178.369 176.600 -0.230 0.000 0.993 239 E CA 0.825 56.971 56.400 -0.422 0.000 0.819 239 E CB -0.153 29.002 29.700 -0.908 0.000 0.745 239 E HN 0.042 nan 8.360 nan 0.000 0.477 240 S N -0.255 115.340 115.700 -0.175 0.000 2.395 240 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 240 S C 1.726 176.300 174.600 -0.043 0.000 1.027 240 S CA 1.229 59.387 58.200 -0.070 0.000 0.965 240 S CB -0.205 62.976 63.200 -0.032 0.000 0.812 240 S HN 0.433 nan 8.310 nan 0.000 0.482 241 K N 0.856 121.225 120.400 -0.053 0.000 2.211 241 K HA 0.017 4.336 4.320 -0.002 0.000 0.203 241 K C 0.827 177.407 176.600 -0.033 0.000 1.050 241 K CA 0.611 56.879 56.287 -0.032 0.000 0.945 241 K CB -0.137 32.344 32.500 -0.031 0.000 0.732 241 K HN 0.203 nan 8.250 nan 0.000 0.451 242 K N 0.000 120.369 120.400 -0.052 0.000 2.780 242 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 242 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 242 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 242 K HN 0.000 nan 8.250 nan 0.000 0.543