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 2q8z_1_A DATA FIRST_RESID -6 DATA SEQUENCE GLVPRGSMGF KVKLEKRRNA INTCLCIGLD PDEKDIENFM KNEKENNYNN DATA SEQUENCE IKKNLKEKYI NNVSIKKDIL LKAPDNIIRE EKSEEFFYFF NHFCFYIINE DATA SEQUENCE TNKYALTFKM NFAFYIPYGS VGIDVLKNVF DYLYELNIPT ILDMKINDIG DATA SEQUENCE NTVKNYRKFI FEYLKSDSCT VNIYMGTNML KDICYDEEKN KYYSAFVLVK DATA SEQUENCE TTNPDSAIFQ KNLSLDNKQA YVIMAQEALN MSSYLNLEQN NEFIGFVVGA DATA SEQUENCE NSYDEMNYIR TYFPNCYILS PGIGAQNGDL HKTLTNGYHK SYEKILINIG DATA SEQUENCE RAITKNPYPQ KAAQMYYDQI NAILKQNMES 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 -6 G C 0.000 174.896 174.900 -0.006 0.000 0.946 -6 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 -5 L N 2.347 123.567 121.223 -0.006 0.000 2.309 -5 L HA 0.685 5.031 4.340 0.010 0.000 0.282 -5 L C 0.478 177.344 176.870 -0.007 0.000 1.036 -5 L CA -1.628 53.208 54.840 -0.007 0.000 0.806 -5 L CB 1.510 43.564 42.059 -0.007 0.000 1.220 -5 L HN 0.133 nan 8.230 nan 0.000 0.429 -4 V N 1.992 121.901 119.914 -0.008 0.000 2.439 -4 V HA 0.710 4.836 4.120 0.010 0.000 0.282 -4 V C -2.207 173.879 176.094 -0.013 0.000 1.039 -4 V CA -1.631 60.665 62.300 -0.008 0.000 0.913 -4 V CB 0.743 32.562 31.823 -0.005 0.000 0.983 -4 V HN 0.691 nan 8.190 nan 0.000 0.460 -3 P HA 0.343 nan 4.420 nan 0.000 0.276 -3 P C -0.272 177.005 177.300 -0.038 0.000 1.244 -3 P CA -0.771 62.316 63.100 -0.022 0.000 0.801 -3 P CB 0.492 32.185 31.700 -0.012 0.000 1.006 -2 R N 0.964 121.422 120.500 -0.070 0.000 2.537 -2 R HA 0.207 4.553 4.340 0.010 0.000 0.281 -2 R C 1.041 177.261 176.300 -0.133 0.000 0.988 -2 R CA 1.372 57.392 56.100 -0.133 0.000 1.077 -2 R CB -0.924 29.256 30.300 -0.201 0.000 0.932 -2 R HN 0.839 nan 8.270 nan 0.000 0.409 -1 G N 2.282 110.997 108.800 -0.141 0.000 2.199 -1 G HA2 -0.268 3.697 3.960 0.010 0.000 0.254 -1 G HA3 -0.268 3.697 3.960 0.010 0.000 0.254 -1 G C 0.157 175.091 174.900 0.056 0.000 0.982 -1 G CA 0.373 45.456 45.100 -0.029 0.000 0.632 -1 G HN 0.577 nan 8.290 nan 0.000 0.529 0 S N 1.096 116.809 115.700 0.022 0.000 2.449 0 S HA 0.644 5.120 4.470 0.010 0.000 0.237 0 S C 0.159 174.773 174.600 0.023 0.000 1.214 0 S CA 0.488 58.706 58.200 0.030 0.000 1.226 0 S CB -0.251 62.961 63.200 0.020 0.000 0.904 0 S HN 0.897 nan 8.310 nan 0.000 0.490 1 M N -1.535 118.086 119.600 0.035 0.000 2.643 1 M HA 0.651 5.137 4.480 0.010 0.000 0.276 1 M C -0.358 175.979 176.300 0.061 0.000 1.200 1 M CA -0.937 54.383 55.300 0.034 0.000 0.863 1 M CB 0.690 33.307 32.600 0.028 0.000 1.711 1 M HN 0.104 nan 8.290 nan 0.000 0.492 2 G N 0.621 109.451 108.800 0.050 0.000 2.569 2 G HA2 0.361 4.327 3.960 0.010 0.000 0.249 2 G HA3 0.361 4.327 3.960 0.010 0.000 0.249 2 G C -0.102 174.894 174.900 0.160 0.000 1.216 2 G CA -0.441 44.702 45.100 0.072 0.000 0.845 2 G HN 0.723 nan 8.290 nan 0.000 0.568 3 F N 0.729 120.667 119.950 -0.021 0.000 2.154 3 F HA -0.102 4.431 4.527 0.009 0.000 0.301 3 F C 2.572 178.425 175.800 0.088 0.000 1.087 3 F CA 1.574 59.581 58.000 0.012 0.000 1.274 3 F CB -0.115 38.830 39.000 -0.090 0.000 1.009 3 F HN 0.515 nan 8.300 nan 0.000 0.485 4 K N -0.480 119.966 120.400 0.076 0.000 2.044 4 K HA -0.189 4.137 4.320 0.010 0.000 0.210 4 K C 2.061 178.653 176.600 -0.012 0.000 1.049 4 K CA 1.851 58.145 56.287 0.013 0.000 0.927 4 K CB -0.609 31.925 32.500 0.056 0.000 0.713 4 K HN 0.185 nan 8.250 nan 0.000 0.443 5 V N 1.342 121.267 119.914 0.018 0.000 2.453 5 V HA -0.197 3.929 4.120 0.010 0.000 0.247 5 V C 2.290 178.390 176.094 0.011 0.000 1.048 5 V CA 1.459 63.765 62.300 0.009 0.000 1.049 5 V CB -0.301 31.530 31.823 0.014 0.000 0.672 5 V HN 0.309 nan 8.190 nan 0.000 0.457 6 K N -0.100 120.332 120.400 0.052 0.000 2.057 6 K HA -0.134 4.191 4.320 0.010 0.000 0.207 6 K C 2.166 178.782 176.600 0.026 0.000 1.049 6 K CA 1.431 57.764 56.287 0.077 0.000 0.931 6 K CB -0.162 32.464 32.500 0.210 0.000 0.714 6 K HN 0.358 nan 8.250 nan 0.000 0.440 7 L N 0.822 121.999 121.223 -0.076 0.000 2.046 7 L HA -0.182 4.163 4.340 0.010 0.000 0.208 7 L C 2.700 179.524 176.870 -0.075 0.000 1.077 7 L CA 1.502 56.272 54.840 -0.118 0.000 0.747 7 L CB -0.434 41.466 42.059 -0.265 0.000 0.896 7 L HN 0.397 nan 8.230 nan 0.000 0.432 8 E N 0.560 120.716 120.200 -0.075 0.000 2.077 8 E HA -0.252 4.104 4.350 0.010 0.000 0.193 8 E C 2.118 178.680 176.600 -0.063 0.000 0.989 8 E CA 1.247 57.597 56.400 -0.084 0.000 0.800 8 E CB 0.131 29.790 29.700 -0.068 0.000 0.746 8 E HN 0.403 nan 8.360 nan 0.000 0.452 9 K N 0.212 120.591 120.400 -0.034 0.000 2.057 9 K HA -0.161 4.165 4.320 0.010 0.000 0.207 9 K C 2.465 179.058 176.600 -0.012 0.000 1.049 9 K CA 1.405 57.679 56.287 -0.021 0.000 0.931 9 K CB -0.157 32.337 32.500 -0.010 0.000 0.714 9 K HN 0.010 nan 8.250 nan 0.000 0.440 10 R N 1.118 121.617 120.500 -0.001 0.000 2.092 10 R HA -0.081 4.265 4.340 0.010 0.000 0.231 10 R C 2.358 178.672 176.300 0.024 0.000 1.119 10 R CA 1.091 57.202 56.100 0.019 0.000 0.970 10 R CB -0.025 30.300 30.300 0.042 0.000 0.864 10 R HN 0.041 nan 8.270 nan 0.000 0.440 11 R N 0.417 120.908 120.500 -0.015 0.000 2.091 11 R HA -0.145 4.201 4.340 0.010 0.000 0.238 11 R C 1.456 177.736 176.300 -0.032 0.000 1.136 11 R CA 1.849 57.919 56.100 -0.050 0.000 0.959 11 R CB -0.306 29.861 30.300 -0.221 0.000 0.856 11 R HN 0.309 nan 8.270 nan 0.000 0.437 12 N N 0.472 119.145 118.700 -0.045 0.000 2.205 12 N HA -0.148 4.598 4.740 0.010 0.000 0.186 12 N C 1.539 177.067 175.510 0.030 0.000 1.015 12 N CA 1.437 54.479 53.050 -0.014 0.000 0.862 12 N CB -0.244 38.229 38.487 -0.022 0.000 0.986 12 N HN 0.327 nan 8.380 nan 0.000 0.429 13 A N 1.100 123.941 122.820 0.035 0.000 1.854 13 A HA -0.013 4.313 4.320 0.010 0.000 0.214 13 A C 2.039 179.675 177.584 0.087 0.000 1.192 13 A CA 1.224 53.289 52.037 0.047 0.000 0.611 13 A CB -0.350 18.668 19.000 0.030 0.000 0.832 13 A HN 0.412 nan 8.150 nan 0.000 0.442 14 I N -5.465 115.180 120.570 0.124 0.000 4.139 14 I HA 0.293 4.469 4.170 0.010 0.000 0.335 14 I C -0.211 176.081 176.117 0.291 0.000 1.327 14 I CA 0.286 61.710 61.300 0.207 0.000 1.112 14 I CB -0.374 37.748 38.000 0.204 0.000 1.058 14 I HN 0.272 nan 8.210 nan 0.000 0.396 15 N N 1.616 120.469 118.700 0.256 0.000 2.714 15 N HA -0.186 4.560 4.740 0.010 0.000 0.253 15 N C -0.032 175.659 175.510 0.301 0.000 1.024 15 N CA 1.201 54.457 53.050 0.344 0.000 0.726 15 N CB -1.318 37.307 38.487 0.230 0.000 0.908 15 N HN 0.694 nan 8.380 nan 0.000 0.542 16 T N -1.836 112.968 114.554 0.416 0.000 2.787 16 T HA 0.611 4.967 4.350 0.010 0.000 0.297 16 T C -0.002 174.917 174.700 0.366 0.000 1.221 16 T CA -0.176 62.052 62.100 0.213 0.000 1.006 16 T CB 0.922 69.883 68.868 0.155 0.000 1.328 16 T HN 0.423 nan 8.240 nan 0.000 0.509 17 C N 2.094 121.523 119.300 0.215 0.000 3.240 17 C HA 0.640 5.106 4.460 0.010 0.000 0.271 17 C C 0.325 175.383 174.990 0.113 0.000 1.534 17 C CA -0.782 58.358 59.018 0.203 0.000 1.796 17 C CB -1.902 25.967 27.740 0.215 0.000 2.892 17 C HN 0.705 nan 8.230 nan 0.000 0.566 18 L N 2.372 123.663 121.223 0.114 0.000 2.584 18 L HA 0.299 4.645 4.340 0.010 0.000 0.272 18 L C 0.142 177.021 176.870 0.016 0.000 1.195 18 L CA 0.353 55.236 54.840 0.072 0.000 0.920 18 L CB 0.013 42.153 42.059 0.134 0.000 1.173 18 L HN 0.638 nan 8.230 nan 0.000 0.489 19 C N 7.430 126.711 119.300 -0.032 0.000 2.264 19 C HA 0.519 4.985 4.460 0.010 0.000 0.324 19 C C 0.204 175.095 174.990 -0.165 0.000 1.267 19 C CA -1.041 57.928 59.018 -0.081 0.000 1.618 19 C CB -0.980 26.740 27.740 -0.033 0.000 2.278 19 C HN 0.751 nan 8.230 nan 0.000 0.499 20 I N 5.958 126.320 120.570 -0.346 0.000 2.325 20 I HA 0.346 4.522 4.170 0.010 0.000 0.291 20 I C 1.188 177.199 176.117 -0.175 0.000 1.019 20 I CA 0.296 61.373 61.300 -0.371 0.000 1.302 20 I CB 1.041 38.628 38.000 -0.689 0.000 1.401 20 I HN 0.868 nan 8.210 nan 0.000 0.485 21 G N 6.731 115.491 108.800 -0.066 0.000 2.339 21 G HA2 0.473 4.439 3.960 0.010 0.000 0.287 21 G HA3 0.473 4.439 3.960 0.010 0.000 0.287 21 G C -0.929 174.015 174.900 0.073 0.000 1.163 21 G CA -0.344 44.769 45.100 0.022 0.000 0.872 21 G HN 0.429 nan 8.290 nan 0.000 0.464 22 L N 2.334 123.650 121.223 0.155 0.000 2.356 22 L HA 0.503 4.849 4.340 0.010 0.000 0.264 22 L C -1.071 175.884 176.870 0.141 0.000 1.029 22 L CA -0.792 54.153 54.840 0.174 0.000 0.897 22 L CB 1.315 43.528 42.059 0.256 0.000 1.256 22 L HN 0.286 nan 8.230 nan 0.000 0.444 23 D N 5.815 126.147 120.400 -0.114 0.000 2.517 23 D HA 0.325 4.971 4.640 0.010 0.000 0.301 23 D C -2.554 173.393 176.300 -0.588 0.000 1.202 23 D CA -1.182 52.443 54.000 -0.626 0.000 0.910 23 D CB 0.980 41.100 40.800 -1.133 0.000 1.021 23 D HN 0.296 nan 8.370 nan 0.000 0.499 24 P HA 0.137 nan 4.420 nan 0.000 0.276 24 P C -0.244 177.040 177.300 -0.026 0.000 1.243 24 P CA -0.329 62.762 63.100 -0.014 0.000 0.768 24 P CB 1.029 32.838 31.700 0.183 0.000 0.856 25 D N 0.398 120.797 120.400 -0.002 0.000 2.478 25 D HA 0.117 4.763 4.640 0.010 0.000 0.263 25 D C 1.070 177.355 176.300 -0.025 0.000 1.153 25 D CA -0.754 53.323 54.000 0.129 0.000 1.038 25 D CB 0.564 41.486 40.800 0.203 0.000 1.120 25 D HN 0.332 nan 8.370 nan 0.000 0.564 26 E N -0.518 119.725 120.200 0.073 0.000 2.118 26 E HA -0.235 4.121 4.350 0.010 0.000 0.195 26 E C 1.485 178.057 176.600 -0.046 0.000 0.992 26 E CA 1.184 57.613 56.400 0.048 0.000 0.804 26 E CB 0.096 29.878 29.700 0.137 0.000 0.741 26 E HN 0.385 nan 8.360 nan 0.000 0.458 27 K N 0.310 120.685 120.400 -0.041 0.000 2.097 27 K HA -0.135 4.191 4.320 0.010 0.000 0.205 27 K C 1.798 178.314 176.600 -0.140 0.000 1.050 27 K CA 1.446 57.694 56.287 -0.064 0.000 0.938 27 K CB 0.044 32.526 32.500 -0.031 0.000 0.718 27 K HN 0.146 nan 8.250 nan 0.000 0.442 28 D N 0.932 121.200 120.400 -0.221 0.000 2.117 28 D HA -0.144 4.502 4.640 0.010 0.000 0.197 28 D C 1.911 177.828 176.300 -0.639 0.000 0.987 28 D CA 1.162 54.889 54.000 -0.455 0.000 0.829 28 D CB -0.166 40.280 40.800 -0.590 0.000 0.961 28 D HN 0.195 nan 8.370 nan 0.000 0.460 29 I N 1.137 121.391 120.570 -0.526 0.000 2.252 29 I HA -0.208 3.968 4.170 0.010 0.000 0.245 29 I C 2.324 178.354 176.117 -0.144 0.000 1.102 29 I CA 1.058 62.124 61.300 -0.390 0.000 1.385 29 I CB -0.221 37.500 38.000 -0.464 0.000 1.064 29 I HN -0.063 nan 8.210 nan 0.000 0.414 30 E N 0.801 120.929 120.200 -0.120 0.000 2.077 30 E HA -0.198 4.158 4.350 0.010 0.000 0.193 30 E C 1.931 178.475 176.600 -0.093 0.000 0.989 30 E CA 1.134 57.485 56.400 -0.082 0.000 0.800 30 E CB -0.116 29.549 29.700 -0.059 0.000 0.746 30 E HN 0.445 nan 8.360 nan 0.000 0.452 31 N N 0.535 119.182 118.700 -0.089 0.000 2.084 31 N HA -0.163 4.583 4.740 0.010 0.000 0.190 31 N C 1.599 177.096 175.510 -0.022 0.000 1.030 31 N CA 0.802 53.816 53.050 -0.060 0.000 0.849 31 N CB -0.494 37.965 38.487 -0.048 0.000 1.012 31 N HN 0.093 nan 8.380 nan 0.000 0.423 32 F N 1.717 121.575 119.950 -0.153 0.000 2.095 32 F HA -0.155 4.378 4.527 0.010 0.000 0.298 32 F C 2.529 178.315 175.800 -0.024 0.000 1.104 32 F CA 1.358 59.332 58.000 -0.044 0.000 1.232 32 F CB -0.500 38.528 39.000 0.046 0.000 0.987 32 F HN -0.024 nan 8.300 nan 0.000 0.475 33 M N 0.254 119.784 119.600 -0.116 0.000 2.073 33 M HA -0.305 4.181 4.480 0.010 0.000 0.258 33 M C 2.396 178.452 176.300 -0.405 0.000 1.070 33 M CA 2.281 57.271 55.300 -0.517 0.000 1.103 33 M CB -0.425 31.768 32.600 -0.678 0.000 1.321 33 M HN 0.179 nan 8.290 nan 0.000 0.405 34 K N -0.149 120.095 120.400 -0.260 0.000 2.009 34 K HA -0.204 4.122 4.320 0.010 0.000 0.210 34 K C 1.612 178.097 176.600 -0.193 0.000 1.049 34 K CA 2.011 58.181 56.287 -0.196 0.000 0.929 34 K CB -0.128 32.292 32.500 -0.133 0.000 0.714 34 K HN 0.401 nan 8.250 nan 0.000 0.440 35 N N 0.957 119.542 118.700 -0.190 0.000 2.120 35 N HA -0.145 4.601 4.740 0.010 0.000 0.188 35 N C 1.587 176.945 175.510 -0.254 0.000 1.024 35 N CA 1.099 54.038 53.050 -0.185 0.000 0.852 35 N CB -0.189 38.209 38.487 -0.147 0.000 1.003 35 N HN 0.252 nan 8.380 nan 0.000 0.424 36 E N 1.114 121.101 120.200 -0.355 0.000 2.072 36 E HA -0.086 4.270 4.350 0.010 0.000 0.191 36 E C 1.780 178.156 176.600 -0.373 0.000 0.985 36 E CA 0.788 56.995 56.400 -0.322 0.000 0.801 36 E CB -0.139 29.407 29.700 -0.257 0.000 0.750 36 E HN 0.425 nan 8.360 nan 0.000 0.452 37 K N 0.736 120.960 120.400 -0.293 0.000 2.103 37 K HA -0.153 4.173 4.320 0.010 0.000 0.207 37 K C 2.047 178.431 176.600 -0.361 0.000 1.048 37 K CA 1.173 57.246 56.287 -0.357 0.000 0.930 37 K CB -0.075 32.327 32.500 -0.164 0.000 0.716 37 K HN 0.156 nan 8.250 nan 0.000 0.444 38 E N 0.240 120.286 120.200 -0.256 0.000 2.274 38 E HA -0.052 4.304 4.350 0.010 0.000 0.194 38 E C 0.527 177.009 176.600 -0.196 0.000 0.996 38 E CA 0.528 56.814 56.400 -0.189 0.000 0.840 38 E CB 0.178 29.798 29.700 -0.133 0.000 0.772 38 E HN 0.270 nan 8.360 nan 0.000 0.491 39 N N 1.069 119.618 118.700 -0.251 0.000 2.416 39 N HA 0.011 4.757 4.740 0.010 0.000 0.267 39 N C -0.455 174.917 175.510 -0.230 0.000 1.294 39 N CA -0.087 52.849 53.050 -0.191 0.000 0.891 39 N CB 0.711 39.122 38.487 -0.126 0.000 1.238 39 N HN -0.003 nan 8.380 nan 0.000 0.508 40 N N 1.405 119.877 118.700 -0.381 0.000 2.708 40 N HA -0.284 4.462 4.740 0.010 0.000 0.251 40 N C -0.970 174.400 175.510 -0.234 0.000 1.017 40 N CA 0.698 53.494 53.050 -0.423 0.000 0.742 40 N CB -1.867 36.541 38.487 -0.131 0.000 0.943 40 N HN 0.457 nan 8.380 nan 0.000 0.539 41 Y N -4.077 116.196 120.300 -0.044 0.000 3.689 41 Y HA -0.342 4.214 4.550 0.010 0.000 0.221 41 Y C 1.386 177.252 175.900 -0.057 0.000 1.247 41 Y CA 0.504 58.568 58.100 -0.061 0.000 1.671 41 Y CB -2.198 36.248 38.460 -0.023 0.000 1.521 41 Y HN 0.267 nan 8.280 nan 0.000 0.632 42 N N 0.881 119.595 118.700 0.024 0.000 2.061 42 N HA -0.175 4.570 4.740 0.010 0.000 0.193 42 N C 1.448 177.000 175.510 0.069 0.000 1.030 42 N CA 1.774 54.850 53.050 0.044 0.000 0.856 42 N CB -0.241 38.263 38.487 0.029 0.000 1.023 42 N HN 0.615 nan 8.380 nan 0.000 0.424 43 N N 0.551 119.276 118.700 0.043 0.000 2.300 43 N HA 0.039 4.785 4.740 0.010 0.000 0.179 43 N C 1.896 177.495 175.510 0.149 0.000 1.016 43 N CA 0.352 53.470 53.050 0.113 0.000 0.876 43 N CB 0.016 38.511 38.487 0.014 0.000 0.979 43 N HN 0.311 nan 8.380 nan 0.000 0.432 44 I N 1.618 122.232 120.570 0.074 0.000 2.252 44 I HA -0.217 3.959 4.170 0.010 0.000 0.245 44 I C 2.107 178.200 176.117 -0.040 0.000 1.102 44 I CA 1.096 62.357 61.300 -0.065 0.000 1.385 44 I CB -0.069 37.768 38.000 -0.273 0.000 1.064 44 I HN 0.039 nan 8.210 nan 0.000 0.414 45 K N 0.871 121.287 120.400 0.028 0.000 2.097 45 K HA -0.171 4.155 4.320 0.010 0.000 0.206 45 K C 2.101 178.740 176.600 0.065 0.000 1.049 45 K CA 1.240 57.553 56.287 0.043 0.000 0.933 45 K CB -0.112 32.428 32.500 0.066 0.000 0.717 45 K HN 0.285 nan 8.250 nan 0.000 0.442 46 K N 0.671 121.126 120.400 0.091 0.000 2.097 46 K HA -0.092 4.234 4.320 0.010 0.000 0.206 46 K C 1.825 178.495 176.600 0.118 0.000 1.049 46 K CA 1.181 57.532 56.287 0.105 0.000 0.933 46 K CB -0.131 32.449 32.500 0.134 0.000 0.717 46 K HN 0.092 nan 8.250 nan 0.000 0.442 47 N N 1.330 120.122 118.700 0.153 0.000 2.094 47 N HA -0.160 4.586 4.740 0.010 0.000 0.191 47 N C 1.706 177.297 175.510 0.135 0.000 1.023 47 N CA 1.132 54.288 53.050 0.176 0.000 0.857 47 N CB -0.310 38.375 38.487 0.329 0.000 1.013 47 N HN 0.144 nan 8.380 nan 0.000 0.426 48 L N 0.630 121.925 121.223 0.120 0.000 2.456 48 L HA -0.033 4.313 4.340 0.010 0.000 0.224 48 L C 2.208 179.117 176.870 0.064 0.000 1.148 48 L CA 0.689 55.592 54.840 0.104 0.000 0.825 48 L CB -0.168 41.938 42.059 0.078 0.000 0.937 48 L HN 0.179 nan 8.230 nan 0.000 0.450 49 K N 0.225 120.658 120.400 0.054 0.000 2.296 49 K HA -0.041 4.285 4.320 0.010 0.000 0.200 49 K C 0.259 176.865 176.600 0.009 0.000 1.048 49 K CA 0.332 56.637 56.287 0.030 0.000 0.966 49 K CB 0.392 32.913 32.500 0.035 0.000 0.754 49 K HN 0.107 nan 8.250 nan 0.000 0.466 50 E N 1.880 122.095 120.200 0.025 0.000 2.324 50 E HA -0.066 4.290 4.350 0.010 0.000 0.271 50 E C 0.634 177.204 176.600 -0.051 0.000 1.028 50 E CA 0.134 56.537 56.400 0.004 0.000 0.890 50 E CB 1.450 31.205 29.700 0.090 0.000 1.004 50 E HN 0.338 nan 8.360 nan 0.000 0.431 51 K N 2.485 122.768 120.400 -0.197 0.000 2.103 51 K HA -0.206 4.120 4.320 0.010 0.000 0.207 51 K C 0.950 177.401 176.600 -0.249 0.000 1.048 51 K CA 1.512 57.618 56.287 -0.302 0.000 0.930 51 K CB -0.273 31.921 32.500 -0.512 0.000 0.716 51 K HN 0.317 nan 8.250 nan 0.000 0.444 52 Y N 1.093 121.401 120.300 0.013 0.000 2.583 52 Y HA 0.109 4.665 4.550 0.010 0.000 0.293 52 Y C 1.942 177.919 175.900 0.129 0.000 1.157 52 Y CA -0.367 57.743 58.100 0.018 0.000 1.315 52 Y CB -0.293 38.067 38.460 -0.167 0.000 1.021 52 Y HN 0.092 nan 8.280 nan 0.000 0.536 53 I N 0.279 120.979 120.570 0.217 0.000 2.454 53 I HA -0.313 3.863 4.170 0.010 0.000 0.254 53 I C 1.357 177.535 176.117 0.103 0.000 1.156 53 I CA 1.174 62.503 61.300 0.048 0.000 1.433 53 I CB -0.032 37.947 38.000 -0.034 0.000 1.082 53 I HN 0.264 nan 8.210 nan 0.000 0.432 54 N N 1.119 119.878 118.700 0.098 0.000 2.550 54 N HA -0.077 4.669 4.740 0.010 0.000 0.186 54 N C 0.715 176.287 175.510 0.104 0.000 1.110 54 N CA 0.718 53.821 53.050 0.087 0.000 0.912 54 N CB -0.252 38.268 38.487 0.055 0.000 0.968 54 N HN 0.591 nan 8.380 nan 0.000 0.448 55 N N 0.688 119.473 118.700 0.142 0.000 2.205 55 N HA 0.022 4.768 4.740 0.010 0.000 0.201 55 N C 0.517 176.097 175.510 0.116 0.000 1.128 55 N CA -0.049 53.082 53.050 0.135 0.000 0.867 55 N CB 1.392 39.989 38.487 0.184 0.000 0.996 55 N HN 0.037 nan 8.380 nan 0.000 0.503 56 V N -1.174 118.820 119.914 0.133 0.000 3.083 56 V HA 0.281 4.406 4.120 0.010 0.000 0.306 56 V C 1.243 177.390 176.094 0.088 0.000 1.077 56 V CA -0.269 62.108 62.300 0.127 0.000 1.073 56 V CB 1.615 33.560 31.823 0.203 0.000 1.081 56 V HN -0.106 nan 8.190 nan 0.000 0.474 57 S N 1.439 117.174 115.700 0.059 0.000 2.439 57 S HA 0.348 4.824 4.470 0.010 0.000 0.224 57 S C 0.598 175.233 174.600 0.057 0.000 1.029 57 S CA 0.405 58.624 58.200 0.031 0.000 0.946 57 S CB -0.154 63.029 63.200 -0.029 0.000 0.797 57 S HN 0.634 nan 8.310 nan 0.000 0.504 58 I N 2.053 122.676 120.570 0.088 0.000 2.378 58 I HA 0.339 4.515 4.170 0.010 0.000 0.291 58 I C 0.154 176.338 176.117 0.111 0.000 0.992 58 I CA -0.419 60.932 61.300 0.085 0.000 1.154 58 I CB 0.874 38.934 38.000 0.101 0.000 1.315 58 I HN 0.148 nan 8.210 nan 0.000 0.448 59 K N 3.942 124.364 120.400 0.036 0.000 3.156 59 K HA -0.219 4.107 4.320 0.010 0.000 0.266 59 K C 1.060 177.752 176.600 0.153 0.000 0.966 59 K CA 0.421 56.728 56.287 0.033 0.000 0.719 59 K CB -0.769 31.631 32.500 -0.167 0.000 1.333 59 K HN 0.600 nan 8.250 nan 0.000 0.468 60 K N 0.860 121.336 120.400 0.127 0.000 2.113 60 K HA -0.206 4.120 4.320 0.010 0.000 0.208 60 K C 1.734 178.412 176.600 0.131 0.000 1.047 60 K CA 1.946 58.313 56.287 0.134 0.000 0.928 60 K CB -0.104 32.457 32.500 0.103 0.000 0.716 60 K HN 0.534 nan 8.250 nan 0.000 0.446 61 D N 1.071 121.531 120.400 0.100 0.000 2.149 61 D HA -0.214 4.432 4.640 0.010 0.000 0.198 61 D C 1.713 178.080 176.300 0.111 0.000 0.990 61 D CA 1.169 55.219 54.000 0.084 0.000 0.839 61 D CB -0.092 40.739 40.800 0.052 0.000 0.948 61 D HN 0.112 nan 8.370 nan 0.000 0.460 62 I N 0.856 121.520 120.570 0.156 0.000 2.339 62 I HA -0.061 4.115 4.170 0.010 0.000 0.245 62 I C 2.831 179.168 176.117 0.368 0.000 1.096 62 I CA 0.241 61.675 61.300 0.223 0.000 1.408 62 I CB -1.025 37.136 38.000 0.268 0.000 1.092 62 I HN 0.067 nan 8.210 nan 0.000 0.423 63 L N 0.066 121.511 121.223 0.370 0.000 2.127 63 L HA -0.206 4.140 4.340 0.010 0.000 0.211 63 L C 2.013 179.111 176.870 0.381 0.000 1.089 63 L CA 1.126 56.146 54.840 0.300 0.000 0.757 63 L CB -0.257 41.855 42.059 0.088 0.000 0.899 63 L HN 0.235 nan 8.230 nan 0.000 0.434 64 L N -0.769 120.614 121.223 0.266 0.000 2.592 64 L HA 0.105 4.451 4.340 0.010 0.000 0.227 64 L C 0.982 177.952 176.870 0.168 0.000 1.127 64 L CA 0.601 55.563 54.840 0.204 0.000 0.884 64 L CB -0.703 41.436 42.059 0.133 0.000 1.065 64 L HN 0.004 nan 8.230 nan 0.000 0.457 65 K N 0.472 120.980 120.400 0.180 0.000 2.355 65 K HA 0.363 4.689 4.320 0.010 0.000 0.270 65 K C 0.526 177.135 176.600 0.016 0.000 1.003 65 K CA -0.143 56.176 56.287 0.053 0.000 0.957 65 K CB 0.725 33.204 32.500 -0.036 0.000 0.939 65 K HN 0.139 nan 8.250 nan 0.000 0.482 66 A N 4.393 127.181 122.820 -0.054 0.000 2.511 66 A HA 0.094 4.420 4.320 0.010 0.000 0.242 66 A C -1.526 175.897 177.584 -0.268 0.000 1.069 66 A CA -1.069 50.904 52.037 -0.107 0.000 0.763 66 A CB -0.110 18.841 19.000 -0.082 0.000 1.001 66 A HN 0.539 nan 8.150 nan 0.000 0.498 67 P HA -0.199 nan 4.420 nan 0.000 0.216 67 P C 0.764 177.671 177.300 -0.655 0.000 1.150 67 P CA 1.681 64.364 63.100 -0.696 0.000 0.837 67 P CB -0.057 30.969 31.700 -1.123 0.000 0.786 68 D N -1.084 119.021 120.400 -0.491 0.000 2.219 68 D HA -0.145 4.501 4.640 0.010 0.000 0.205 68 D C 1.452 177.672 176.300 -0.133 0.000 0.970 68 D CA 0.845 54.736 54.000 -0.181 0.000 0.851 68 D CB -1.167 39.643 40.800 0.017 0.000 0.943 68 D HN 0.047 nan 8.370 nan 0.000 0.488 69 N N 0.552 119.150 118.700 -0.170 0.000 2.188 69 N HA -0.051 4.695 4.740 0.010 0.000 0.184 69 N C 1.907 177.319 175.510 -0.164 0.000 1.018 69 N CA 0.285 53.256 53.050 -0.131 0.000 0.858 69 N CB -0.103 38.317 38.487 -0.111 0.000 0.989 69 N HN 0.205 nan 8.380 nan 0.000 0.426 70 I N 1.556 121.947 120.570 -0.298 0.000 2.127 70 I HA -0.227 3.949 4.170 0.010 0.000 0.241 70 I C 2.147 178.187 176.117 -0.127 0.000 1.075 70 I CA 1.020 62.124 61.300 -0.327 0.000 1.334 70 I CB -0.959 36.577 38.000 -0.773 0.000 1.040 70 I HN 0.083 nan 8.210 nan 0.000 0.405 71 I N 0.164 120.693 120.570 -0.069 0.000 2.264 71 I HA -0.301 3.875 4.170 0.010 0.000 0.248 71 I C 2.655 178.780 176.117 0.013 0.000 1.111 71 I CA 1.385 62.705 61.300 0.034 0.000 1.382 71 I CB -0.340 37.711 38.000 0.085 0.000 1.060 71 I HN 0.239 nan 8.210 nan 0.000 0.418 72 R N -0.012 120.480 120.500 -0.013 0.000 2.105 72 R HA 0.021 4.367 4.340 0.010 0.000 0.214 72 R C 1.780 178.074 176.300 -0.010 0.000 1.091 72 R CA 0.649 56.746 56.100 -0.005 0.000 1.007 72 R CB 0.118 30.414 30.300 -0.007 0.000 0.912 72 R HN 0.223 nan 8.270 nan 0.000 0.450 73 E N 0.176 120.362 120.200 -0.025 0.000 2.473 73 E HA 0.062 4.418 4.350 0.010 0.000 0.204 73 E C 0.013 176.603 176.600 -0.017 0.000 0.994 73 E CA 0.411 56.798 56.400 -0.020 0.000 0.945 73 E CB 0.916 30.600 29.700 -0.028 0.000 0.990 73 E HN 0.196 nan 8.360 nan 0.000 0.493 74 E N 0.818 121.005 120.200 -0.022 0.000 4.017 74 E HA 0.164 4.520 4.350 0.010 0.000 0.205 74 E C 0.496 177.112 176.600 0.026 0.000 1.054 74 E CA -0.069 56.327 56.400 -0.006 0.000 1.398 74 E CB 0.643 30.323 29.700 -0.032 0.000 1.164 74 E HN 0.118 nan 8.360 nan 0.000 0.445 75 K N 0.260 120.680 120.400 0.035 0.000 2.209 75 K HA -0.104 4.222 4.320 0.010 0.000 0.204 75 K C 1.986 178.639 176.600 0.088 0.000 1.048 75 K CA 1.448 57.772 56.287 0.061 0.000 0.940 75 K CB 0.021 32.548 32.500 0.045 0.000 0.729 75 K HN 0.081 nan 8.250 nan 0.000 0.451 76 S N 1.068 116.813 115.700 0.075 0.000 2.481 76 S HA -0.056 4.420 4.470 0.010 0.000 0.231 76 S C 1.407 176.090 174.600 0.139 0.000 0.996 76 S CA 0.667 58.921 58.200 0.090 0.000 0.942 76 S CB 0.064 63.298 63.200 0.058 0.000 0.768 76 S HN 0.187 nan 8.310 nan 0.000 0.520 77 E N 0.748 121.038 120.200 0.150 0.000 2.481 77 E HA 0.144 4.500 4.350 0.010 0.000 0.198 77 E C 1.447 178.243 176.600 0.327 0.000 1.027 77 E CA -0.031 56.509 56.400 0.233 0.000 0.900 77 E CB 0.076 29.885 29.700 0.181 0.000 0.993 77 E HN 0.787 nan 8.360 nan 0.000 0.482 78 E N 0.481 120.854 120.200 0.288 0.000 2.038 78 E HA -0.206 4.150 4.350 0.010 0.000 0.195 78 E C 1.674 178.598 176.600 0.540 0.000 1.000 78 E CA 0.921 57.557 56.400 0.394 0.000 0.803 78 E CB -0.075 29.818 29.700 0.322 0.000 0.750 78 E HN 0.144 nan 8.360 nan 0.000 0.448 79 F N 0.646 120.775 119.950 0.299 0.000 2.069 79 F HA -0.226 4.307 4.527 0.010 0.000 0.298 79 F C 2.031 178.035 175.800 0.340 0.000 1.113 79 F CA 1.799 59.955 58.000 0.259 0.000 1.214 79 F CB -0.686 38.386 39.000 0.121 0.000 0.978 79 F HN 0.150 nan 8.300 nan 0.000 0.474 80 F N -0.209 119.886 119.950 0.242 0.000 2.091 80 F HA -0.314 4.218 4.527 0.010 0.000 0.299 80 F C 2.295 178.128 175.800 0.055 0.000 1.103 80 F CA 2.264 60.328 58.000 0.105 0.000 1.228 80 F CB -1.300 37.778 39.000 0.129 0.000 0.984 80 F HN 0.179 nan 8.300 nan 0.000 0.477 81 Y N -0.492 119.741 120.300 -0.112 0.000 2.163 81 Y HA -0.202 4.354 4.550 0.010 0.000 0.288 81 Y C 2.066 177.797 175.900 -0.282 0.000 1.136 81 Y CA 2.068 59.993 58.100 -0.292 0.000 1.147 81 Y CB -0.786 37.593 38.460 -0.135 0.000 0.987 81 Y HN 0.072 nan 8.280 nan 0.000 0.509 82 F N -1.155 118.888 119.950 0.154 0.000 2.259 82 F HA -0.141 4.392 4.527 0.010 0.000 0.298 82 F C 2.380 178.222 175.800 0.070 0.000 1.088 82 F CA 1.405 59.514 58.000 0.181 0.000 1.358 82 F CB -0.901 38.228 39.000 0.215 0.000 1.040 82 F HN 0.127 nan 8.300 nan 0.000 0.505 83 F N 0.673 120.471 119.950 -0.255 0.000 2.075 83 F HA -0.289 4.244 4.527 0.010 0.000 0.297 83 F C 2.352 177.924 175.800 -0.379 0.000 1.113 83 F CA 1.579 59.342 58.000 -0.394 0.000 1.218 83 F CB -0.345 38.223 39.000 -0.720 0.000 0.984 83 F HN -0.030 nan 8.300 nan 0.000 0.472 84 N N -0.949 117.431 118.700 -0.533 0.000 2.142 84 N HA -0.228 4.518 4.740 0.010 0.000 0.186 84 N C 1.805 176.743 175.510 -0.954 0.000 1.023 84 N CA 0.949 53.428 53.050 -0.951 0.000 0.852 84 N CB -0.129 37.523 38.487 -1.392 0.000 0.998 84 N HN 0.280 nan 8.380 nan 0.000 0.424 85 H N -0.851 117.832 119.070 -0.645 0.000 2.457 85 H HA -0.111 4.451 4.556 0.010 0.000 0.294 85 H C 1.676 176.804 175.328 -0.333 0.000 1.064 85 H CA 0.860 56.654 56.048 -0.424 0.000 1.330 85 H CB -0.223 29.325 29.762 -0.357 0.000 1.395 85 H HN 0.327 nan 8.280 nan 0.000 0.541 86 F N 1.171 120.834 119.950 -0.477 0.000 2.095 86 F HA -0.242 4.291 4.527 0.010 0.000 0.298 86 F C 2.428 178.037 175.800 -0.319 0.000 1.104 86 F CA 1.187 58.660 58.000 -0.879 0.000 1.232 86 F CB -0.762 37.885 39.000 -0.589 0.000 0.987 86 F HN 0.068 nan 8.300 nan 0.000 0.475 87 C N 0.153 119.260 119.300 -0.321 0.000 2.425 87 C HA -0.159 4.307 4.460 0.010 0.000 0.277 87 C C 2.719 177.613 174.990 -0.159 0.000 1.280 87 C CA 0.450 59.305 59.018 -0.272 0.000 1.744 87 C CB -1.698 25.986 27.740 -0.093 0.000 1.989 87 C HN 0.475 nan 8.230 nan 0.000 0.491 88 F N 0.383 120.120 119.950 -0.355 0.000 2.171 88 F HA -0.076 4.457 4.527 0.010 0.000 0.300 88 F C 2.328 178.020 175.800 -0.180 0.000 1.090 88 F CA 1.139 58.919 58.000 -0.367 0.000 1.293 88 F CB -1.613 37.095 39.000 -0.487 0.000 1.013 88 F HN 0.379 nan 8.300 nan 0.000 0.486 89 Y N 0.648 120.884 120.300 -0.108 0.000 2.163 89 Y HA -0.193 4.363 4.550 0.010 0.000 0.288 89 Y C 2.233 178.043 175.900 -0.150 0.000 1.136 89 Y CA 1.342 59.382 58.100 -0.101 0.000 1.147 89 Y CB -0.631 37.728 38.460 -0.168 0.000 0.987 89 Y HN -0.111 nan 8.280 nan 0.000 0.509 90 I N 0.842 121.068 120.570 -0.572 0.000 2.163 90 I HA -0.328 3.847 4.170 0.010 0.000 0.243 90 I C 2.560 178.558 176.117 -0.200 0.000 1.085 90 I CA 1.666 62.650 61.300 -0.527 0.000 1.347 90 I CB -1.375 36.343 38.000 -0.469 0.000 1.044 90 I HN 0.364 nan 8.210 nan 0.000 0.408 91 I N 0.951 121.426 120.570 -0.159 0.000 2.163 91 I HA -0.341 3.835 4.170 0.010 0.000 0.243 91 I C 2.301 178.407 176.117 -0.018 0.000 1.085 91 I CA 1.407 62.614 61.300 -0.155 0.000 1.347 91 I CB -0.556 37.298 38.000 -0.243 0.000 1.044 91 I HN 0.285 nan 8.210 nan 0.000 0.408 92 N N 0.581 119.286 118.700 0.008 0.000 2.120 92 N HA -0.170 4.576 4.740 0.010 0.000 0.188 92 N C 1.758 177.272 175.510 0.007 0.000 1.024 92 N CA 1.213 54.288 53.050 0.041 0.000 0.852 92 N CB -0.288 38.254 38.487 0.091 0.000 1.003 92 N HN 0.384 nan 8.380 nan 0.000 0.424 93 E N -0.298 119.869 120.200 -0.055 0.000 2.152 93 E HA -0.056 4.300 4.350 0.010 0.000 0.192 93 E C 1.649 178.268 176.600 0.032 0.000 0.983 93 E CA 1.245 57.622 56.400 -0.039 0.000 0.818 93 E CB -0.123 29.473 29.700 -0.174 0.000 0.758 93 E HN 0.595 nan 8.360 nan 0.000 0.467 94 T N -1.859 112.737 114.554 0.070 0.000 2.985 94 T HA -0.035 4.321 4.350 0.010 0.000 0.254 94 T C 1.369 176.169 174.700 0.166 0.000 1.021 94 T CA 0.392 62.594 62.100 0.171 0.000 0.957 94 T CB -0.298 68.673 68.868 0.171 0.000 1.047 94 T HN 0.104 nan 8.240 nan 0.000 0.511 95 N N 3.195 122.008 118.700 0.189 0.000 2.205 95 N HA -0.214 4.532 4.740 0.010 0.000 0.186 95 N C 1.693 177.198 175.510 -0.007 0.000 1.015 95 N CA 1.426 54.618 53.050 0.237 0.000 0.862 95 N CB -0.608 37.987 38.487 0.180 0.000 0.986 95 N HN 0.665 nan 8.380 nan 0.000 0.429 96 K N -0.789 119.478 120.400 -0.222 0.000 2.360 96 K HA -0.177 4.148 4.320 0.010 0.000 0.201 96 K C 0.654 176.922 176.600 -0.553 0.000 1.046 96 K CA 1.122 57.162 56.287 -0.412 0.000 0.945 96 K CB -0.417 31.740 32.500 -0.572 0.000 0.750 96 K HN 0.427 nan 8.250 nan 0.000 0.464 97 Y N 0.957 121.137 120.300 -0.201 0.000 2.462 97 Y HA 0.311 4.867 4.550 0.010 0.000 0.261 97 Y C 0.859 176.719 175.900 -0.066 0.000 1.146 97 Y CA -0.582 57.319 58.100 -0.332 0.000 1.283 97 Y CB 0.659 38.912 38.460 -0.345 0.000 1.090 97 Y HN 0.085 nan 8.280 nan 0.000 0.526 98 A N 0.689 123.524 122.820 0.026 0.000 2.260 98 A HA 0.335 4.661 4.320 0.010 0.000 0.308 98 A C 0.773 178.376 177.584 0.031 0.000 1.254 98 A CA -0.426 51.572 52.037 -0.065 0.000 0.874 98 A CB 0.606 19.347 19.000 -0.430 0.000 1.153 98 A HN 0.385 nan 8.150 nan 0.000 0.527 99 L N 3.148 124.414 121.223 0.071 0.000 2.093 99 L HA 0.077 4.423 4.340 0.010 0.000 0.208 99 L C 1.206 178.140 176.870 0.106 0.000 1.085 99 L CA 2.778 57.679 54.840 0.102 0.000 0.755 99 L CB -0.346 41.786 42.059 0.122 0.000 0.904 99 L HN 0.884 nan 8.230 nan 0.000 0.435 100 T N -4.570 110.019 114.554 0.059 0.000 2.816 100 T HA 0.479 4.835 4.350 0.010 0.000 0.299 100 T C -0.788 173.905 174.700 -0.012 0.000 1.230 100 T CA -0.679 61.499 62.100 0.130 0.000 1.007 100 T CB 1.112 70.111 68.868 0.218 0.000 1.289 100 T HN -0.104 nan 8.240 nan 0.000 0.508 101 F N 0.683 120.657 119.950 0.039 0.000 2.495 101 F HA 0.696 5.229 4.527 0.010 0.000 0.327 101 F C 0.261 176.067 175.800 0.010 0.000 1.103 101 F CA -0.801 57.196 58.000 -0.004 0.000 0.949 101 F CB 2.388 41.344 39.000 -0.074 0.000 1.142 101 F HN 0.694 nan 8.300 nan 0.000 0.457 102 K N 3.594 124.106 120.400 0.185 0.000 2.358 102 K HA 0.638 4.964 4.320 0.010 0.000 0.260 102 K C -1.472 175.251 176.600 0.205 0.000 0.956 102 K CA -0.710 55.678 56.287 0.169 0.000 0.834 102 K CB 0.933 33.499 32.500 0.110 0.000 1.102 102 K HN 0.550 nan 8.250 nan 0.000 0.431 103 M N 3.504 123.252 119.600 0.247 0.000 2.149 103 M HA 0.269 4.755 4.480 0.010 0.000 0.342 103 M C -0.439 176.102 176.300 0.401 0.000 1.068 103 M CA -0.655 54.840 55.300 0.325 0.000 0.991 103 M CB 1.324 34.080 32.600 0.260 0.000 1.596 103 M HN 0.425 nan 8.290 nan 0.000 0.439 104 N N 2.174 121.159 118.700 0.475 0.000 2.408 104 N HA 0.069 4.815 4.740 0.010 0.000 0.257 104 N C 0.518 176.443 175.510 0.691 0.000 1.064 104 N CA 0.045 53.411 53.050 0.528 0.000 0.952 104 N CB 0.470 39.284 38.487 0.546 0.000 1.093 104 N HN 0.674 nan 8.380 nan 0.000 0.490 105 F N 4.510 124.700 119.950 0.399 0.000 2.192 105 F HA -0.208 4.325 4.527 0.010 0.000 0.301 105 F C 2.048 178.084 175.800 0.392 0.000 1.079 105 F CA 1.816 60.047 58.000 0.386 0.000 1.303 105 F CB -0.007 39.124 39.000 0.218 0.000 1.024 105 F HN 0.668 nan 8.300 nan 0.000 0.494 106 A N -0.317 122.706 122.820 0.338 0.000 1.978 106 A HA -0.207 4.119 4.320 0.010 0.000 0.220 106 A C 1.954 179.424 177.584 -0.190 0.000 1.170 106 A CA 1.722 53.770 52.037 0.019 0.000 0.636 106 A CB -1.492 17.453 19.000 -0.091 0.000 0.810 106 A HN 0.465 nan 8.150 nan 0.000 0.448 107 F N -2.497 117.499 119.950 0.077 0.000 2.558 107 F HA 0.012 4.545 4.527 0.010 0.000 0.298 107 F C 1.531 177.263 175.800 -0.114 0.000 1.119 107 F CA 0.794 58.759 58.000 -0.057 0.000 1.451 107 F CB -0.197 38.746 39.000 -0.096 0.000 1.091 107 F HN 0.299 nan 8.300 nan 0.000 0.563 108 Y N -1.985 118.408 120.300 0.153 0.000 2.449 108 Y HA 0.146 4.702 4.550 0.010 0.000 0.254 108 Y C 1.787 177.666 175.900 -0.036 0.000 1.140 108 Y CA -0.122 58.083 58.100 0.174 0.000 1.272 108 Y CB 0.130 38.621 38.460 0.053 0.000 1.114 108 Y HN 0.002 nan 8.280 nan 0.000 0.525 109 I N 0.981 121.454 120.570 -0.161 0.000 3.708 109 I HA 0.116 4.292 4.170 0.010 0.000 0.302 109 I C -1.059 174.962 176.117 -0.161 0.000 1.255 109 I CA -0.643 60.542 61.300 -0.192 0.000 1.362 109 I CB -0.494 37.329 38.000 -0.295 0.000 1.100 109 I HN -0.138 nan 8.210 nan 0.000 0.434 110 P HA -0.079 nan 4.420 nan 0.000 0.237 110 P C 0.394 177.395 177.300 -0.497 0.000 1.178 110 P CA 1.230 64.045 63.100 -0.474 0.000 0.766 110 P CB -0.215 31.096 31.700 -0.648 0.000 0.876 111 Y N -0.538 119.810 120.300 0.079 0.000 2.485 111 Y HA 0.435 4.991 4.550 0.010 0.000 0.260 111 Y C 1.834 177.784 175.900 0.083 0.000 1.173 111 Y CA 0.222 58.363 58.100 0.069 0.000 1.252 111 Y CB -0.352 38.201 38.460 0.155 0.000 1.123 111 Y HN 0.063 nan 8.280 nan 0.000 0.524 112 G N 0.739 109.624 108.800 0.142 0.000 2.488 112 G HA2 -0.358 3.608 3.960 0.010 0.000 0.237 112 G HA3 -0.358 3.608 3.960 0.010 0.000 0.237 112 G C 1.237 176.230 174.900 0.155 0.000 1.209 112 G CA 0.246 45.417 45.100 0.117 0.000 0.929 112 G HN 0.511 nan 8.290 nan 0.000 0.578 113 S N -0.404 115.374 115.700 0.130 0.000 2.423 113 S HA 0.037 4.513 4.470 0.010 0.000 0.231 113 S C 2.430 177.139 174.600 0.181 0.000 1.014 113 S CA 2.252 60.526 58.200 0.124 0.000 0.965 113 S CB 0.007 63.252 63.200 0.074 0.000 0.785 113 S HN 1.940 nan 8.310 nan 0.000 0.495 114 V N 2.585 122.649 119.914 0.251 0.000 2.343 114 V HA -0.010 4.116 4.120 0.010 0.000 0.247 114 V C 2.395 178.709 176.094 0.367 0.000 1.051 114 V CA 2.210 64.706 62.300 0.326 0.000 1.036 114 V CB -1.300 30.790 31.823 0.445 0.000 0.654 114 V HN 0.607 nan 8.190 nan 0.000 0.451 115 G N -0.326 108.736 108.800 0.437 0.000 2.448 115 G HA2 -0.131 3.834 3.960 0.010 0.000 0.218 115 G HA3 -0.131 3.834 3.960 0.010 0.000 0.218 115 G C 1.388 176.440 174.900 0.252 0.000 1.135 115 G CA 0.862 46.194 45.100 0.386 0.000 0.784 115 G HN 0.485 nan 8.290 nan 0.000 0.543 116 I N 1.573 122.283 120.570 0.234 0.000 2.500 116 I HA -0.013 4.163 4.170 0.010 0.000 0.252 116 I C 1.988 178.249 176.117 0.240 0.000 1.142 116 I CA 0.495 61.939 61.300 0.239 0.000 1.451 116 I CB -0.776 37.356 38.000 0.220 0.000 1.093 116 I HN 0.052 nan 8.210 nan 0.000 0.430 117 D N 1.028 121.555 120.400 0.213 0.000 2.117 117 D HA -0.124 4.522 4.640 0.010 0.000 0.197 117 D C 2.484 178.910 176.300 0.209 0.000 0.987 117 D CA 1.038 55.170 54.000 0.219 0.000 0.829 117 D CB -0.186 40.714 40.800 0.167 0.000 0.961 117 D HN 0.113 nan 8.370 nan 0.000 0.460 118 V N 1.142 121.122 119.914 0.110 0.000 2.287 118 V HA -0.234 3.892 4.120 0.010 0.000 0.248 118 V C 2.538 178.572 176.094 -0.099 0.000 1.053 118 V CA 1.219 63.403 62.300 -0.194 0.000 1.027 118 V CB -0.506 30.869 31.823 -0.746 0.000 0.646 118 V HN 0.133 nan 8.190 nan 0.000 0.447 119 L N 0.468 121.686 121.223 -0.010 0.000 2.046 119 L HA -0.172 4.173 4.340 0.010 0.000 0.208 119 L C 2.429 179.347 176.870 0.080 0.000 1.077 119 L CA 2.307 57.095 54.840 -0.087 0.000 0.747 119 L CB -0.730 41.246 42.059 -0.139 0.000 0.896 119 L HN 0.288 nan 8.230 nan 0.000 0.432 120 K N 0.038 120.499 120.400 0.101 0.000 2.032 120 K HA -0.198 4.128 4.320 0.010 0.000 0.209 120 K C 1.906 178.539 176.600 0.055 0.000 1.048 120 K CA 1.949 58.261 56.287 0.042 0.000 0.927 120 K CB -0.541 32.007 32.500 0.080 0.000 0.712 120 K HN 0.369 nan 8.250 nan 0.000 0.441 121 N N 0.047 118.791 118.700 0.075 0.000 2.166 121 N HA -0.119 4.627 4.740 0.010 0.000 0.186 121 N C 1.727 177.369 175.510 0.219 0.000 1.019 121 N CA 1.330 54.454 53.050 0.123 0.000 0.856 121 N CB -0.319 38.200 38.487 0.053 0.000 0.993 121 N HN 0.044 nan 8.380 nan 0.000 0.426 122 V N 0.509 120.505 119.914 0.136 0.000 2.295 122 V HA -0.190 3.936 4.120 0.010 0.000 0.246 122 V C 1.860 177.975 176.094 0.035 0.000 1.049 122 V CA 1.367 63.744 62.300 0.128 0.000 1.024 122 V CB -0.610 31.208 31.823 -0.009 0.000 0.648 122 V HN 0.116 nan 8.190 nan 0.000 0.447 123 F N 0.477 120.393 119.950 -0.056 0.000 2.186 123 F HA -0.126 4.406 4.527 0.010 0.000 0.299 123 F C 2.254 178.028 175.800 -0.043 0.000 1.090 123 F CA 1.609 59.559 58.000 -0.082 0.000 1.307 123 F CB -0.483 38.414 39.000 -0.173 0.000 1.019 123 F HN 0.211 nan 8.300 nan 0.000 0.489 124 D N -1.237 119.235 120.400 0.120 0.000 2.117 124 D HA -0.218 4.428 4.640 0.010 0.000 0.197 124 D C 2.014 178.377 176.300 0.104 0.000 0.987 124 D CA 1.159 55.197 54.000 0.064 0.000 0.829 124 D CB -0.628 40.198 40.800 0.044 0.000 0.961 124 D HN 0.240 nan 8.370 nan 0.000 0.460 125 Y N 1.276 121.545 120.300 -0.052 0.000 2.145 125 Y HA -0.110 4.446 4.550 0.010 0.000 0.286 125 Y C 2.242 178.012 175.900 -0.216 0.000 1.145 125 Y CA 1.162 59.154 58.100 -0.181 0.000 1.148 125 Y CB -0.486 37.776 38.460 -0.330 0.000 0.981 125 Y HN -0.093 nan 8.280 nan 0.000 0.507 126 L N -1.409 119.716 121.223 -0.163 0.000 2.079 126 L HA -0.284 4.062 4.340 0.010 0.000 0.210 126 L C 2.280 179.032 176.870 -0.196 0.000 1.081 126 L CA 1.800 56.475 54.840 -0.274 0.000 0.752 126 L CB -0.849 41.013 42.059 -0.328 0.000 0.896 126 L HN 0.287 nan 8.230 nan 0.000 0.433 127 Y N 0.880 121.056 120.300 -0.206 0.000 2.181 127 Y HA -0.263 4.293 4.550 0.010 0.000 0.288 127 Y C 2.659 178.402 175.900 -0.263 0.000 1.146 127 Y CA 1.605 59.603 58.100 -0.170 0.000 1.164 127 Y CB 0.078 38.478 38.460 -0.100 0.000 0.982 127 Y HN 0.133 nan 8.280 nan 0.000 0.515 128 E N 0.290 120.359 120.200 -0.219 0.000 2.110 128 E HA -0.177 4.179 4.350 0.010 0.000 0.193 128 E C 2.180 178.263 176.600 -0.862 0.000 0.988 128 E CA 1.322 57.386 56.400 -0.559 0.000 0.804 128 E CB -0.444 28.894 29.700 -0.604 0.000 0.745 128 E HN 0.548 nan 8.360 nan 0.000 0.458 129 L N 0.441 121.240 121.223 -0.707 0.000 2.478 129 L HA -0.040 4.306 4.340 0.010 0.000 0.223 129 L C 0.574 177.230 176.870 -0.358 0.000 1.140 129 L CA 0.182 54.695 54.840 -0.545 0.000 0.842 129 L CB -0.394 41.371 42.059 -0.490 0.000 0.953 129 L HN 0.145 nan 8.230 nan 0.000 0.452 130 N N 0.193 118.677 118.700 -0.360 0.000 2.780 130 N HA -0.180 4.565 4.740 0.010 0.000 0.248 130 N C -0.531 174.896 175.510 -0.139 0.000 1.102 130 N CA 0.297 53.182 53.050 -0.274 0.000 0.697 130 N CB -0.884 37.458 38.487 -0.242 0.000 1.028 130 N HN 0.054 nan 8.380 nan 0.000 0.554 131 I N 0.694 121.196 120.570 -0.113 0.000 2.342 131 I HA 0.326 4.502 4.170 0.010 0.000 0.291 131 I C -1.664 174.498 176.117 0.075 0.000 1.010 131 I CA -2.090 59.218 61.300 0.013 0.000 1.308 131 I CB 0.497 38.526 38.000 0.048 0.000 1.400 131 I HN -0.006 nan 8.210 nan 0.000 0.488 132 P HA 0.072 nan 4.420 nan 0.000 0.266 132 P C -0.314 177.134 177.300 0.247 0.000 1.195 132 P CA 0.302 63.587 63.100 0.308 0.000 0.768 132 P CB 0.447 32.432 31.700 0.475 0.000 0.838 133 T N 0.427 115.077 114.554 0.159 0.000 2.907 133 T HA 0.788 5.144 4.350 0.010 0.000 0.292 133 T C -0.456 174.333 174.700 0.148 0.000 1.043 133 T CA -0.792 61.365 62.100 0.095 0.000 1.003 133 T CB 1.016 69.868 68.868 -0.027 0.000 1.084 133 T HN 0.130 nan 8.240 nan 0.000 0.483 134 I N 2.014 122.710 120.570 0.210 0.000 2.533 134 I HA 0.398 4.574 4.170 0.010 0.000 0.290 134 I C -1.214 175.083 176.117 0.301 0.000 1.056 134 I CA -1.169 60.284 61.300 0.254 0.000 1.057 134 I CB 2.220 40.378 38.000 0.262 0.000 1.240 134 I HN 0.514 nan 8.210 nan 0.000 0.423 135 L N 5.951 127.321 121.223 0.244 0.000 2.257 135 L HA 0.404 4.750 4.340 0.010 0.000 0.290 135 L C -0.387 176.582 176.870 0.165 0.000 1.044 135 L CA 0.084 55.057 54.840 0.221 0.000 0.810 135 L CB 0.753 42.773 42.059 -0.066 0.000 1.193 135 L HN 0.432 nan 8.230 nan 0.000 0.425 136 D N 5.113 125.648 120.400 0.226 0.000 2.411 136 D HA 0.174 4.820 4.640 0.010 0.000 0.225 136 D C 0.250 176.672 176.300 0.204 0.000 1.156 136 D CA 0.199 54.318 54.000 0.198 0.000 0.874 136 D CB 0.868 41.793 40.800 0.208 0.000 1.034 136 D HN 0.718 nan 8.370 nan 0.000 0.502 137 M N 2.090 121.751 119.600 0.101 0.000 2.249 137 M HA 0.145 4.631 4.480 0.010 0.000 0.318 137 M C -0.021 176.250 176.300 -0.047 0.000 0.930 137 M CA -0.152 55.159 55.300 0.019 0.000 1.080 137 M CB 0.303 32.798 32.600 -0.175 0.000 1.797 137 M HN 0.156 nan 8.290 nan 0.000 0.619 138 K N 2.407 122.807 120.400 -0.000 0.000 3.156 138 K HA -0.167 4.159 4.320 0.010 0.000 0.266 138 K C -0.208 176.349 176.600 -0.071 0.000 0.966 138 K CA 0.660 56.951 56.287 0.007 0.000 0.719 138 K CB -2.178 30.349 32.500 0.045 0.000 1.333 138 K HN 0.697 nan 8.250 nan 0.000 0.468 139 I N -0.900 119.576 120.570 -0.157 0.000 2.836 139 I HA 0.217 4.393 4.170 0.010 0.000 0.285 139 I C 0.265 176.317 176.117 -0.108 0.000 1.174 139 I CA -0.014 61.098 61.300 -0.313 0.000 1.405 139 I CB 0.754 38.454 38.000 -0.500 0.000 1.385 139 I HN 0.380 nan 8.210 nan 0.000 0.594 140 N N 2.367 121.030 118.700 -0.062 0.000 2.516 140 N HA 0.553 5.299 4.740 0.010 0.000 0.268 140 N C -1.695 173.882 175.510 0.111 0.000 1.096 140 N CA -0.898 52.182 53.050 0.050 0.000 0.954 140 N CB 2.102 40.625 38.487 0.059 0.000 1.676 140 N HN 0.812 nan 8.380 nan 0.000 0.490 141 D N 0.304 120.773 120.400 0.115 0.000 2.827 141 D HA 0.237 4.883 4.640 0.010 0.000 0.336 141 D C -0.847 175.492 176.300 0.065 0.000 1.374 141 D CA -0.571 53.489 54.000 0.100 0.000 0.794 141 D CB 1.442 42.324 40.800 0.137 0.000 1.364 141 D HN 0.609 nan 8.370 nan 0.000 0.464 142 I N -0.790 119.804 120.570 0.039 0.000 2.938 142 I HA 0.398 4.574 4.170 0.010 0.000 0.285 142 I C 1.621 177.754 176.117 0.026 0.000 1.182 142 I CA 0.179 61.492 61.300 0.022 0.000 1.388 142 I CB 0.456 38.460 38.000 0.007 0.000 1.390 142 I HN 0.421 nan 8.210 nan 0.000 0.600 143 G N 3.258 112.071 108.800 0.022 0.000 2.529 143 G HA2 -0.384 3.582 3.960 0.010 0.000 0.219 143 G HA3 -0.384 3.582 3.960 0.010 0.000 0.219 143 G C 1.349 176.257 174.900 0.012 0.000 1.177 143 G CA 1.342 46.457 45.100 0.026 0.000 0.773 143 G HN 0.959 nan 8.290 nan 0.000 0.573 144 N N -0.079 118.620 118.700 -0.002 0.000 2.149 144 N HA -0.126 4.620 4.740 0.010 0.000 0.188 144 N C 2.068 177.555 175.510 -0.038 0.000 1.019 144 N CA 1.826 54.865 53.050 -0.018 0.000 0.857 144 N CB -0.120 38.354 38.487 -0.022 0.000 0.997 144 N HN 0.304 nan 8.380 nan 0.000 0.426 145 T N 0.063 114.594 114.554 -0.039 0.000 2.851 145 T HA -0.010 4.346 4.350 0.010 0.000 0.262 145 T C 1.866 176.504 174.700 -0.103 0.000 1.043 145 T CA 0.357 62.407 62.100 -0.083 0.000 1.140 145 T CB -0.201 68.630 68.868 -0.062 0.000 0.872 145 T HN 0.022 nan 8.240 nan 0.000 0.446 146 V N 2.845 122.761 119.914 0.003 0.000 2.759 146 V HA -0.138 3.988 4.120 0.010 0.000 0.256 146 V C 2.339 178.477 176.094 0.072 0.000 1.080 146 V CA 1.594 63.958 62.300 0.106 0.000 1.101 146 V CB -0.507 31.414 31.823 0.164 0.000 0.698 146 V HN 0.615 nan 8.190 nan 0.000 0.477 147 K N -0.520 119.889 120.400 0.016 0.000 2.442 147 K HA -0.114 4.212 4.320 0.010 0.000 0.198 147 K C 1.530 178.117 176.600 -0.022 0.000 1.042 147 K CA 1.471 57.767 56.287 0.014 0.000 0.958 147 K CB -0.401 32.097 32.500 -0.003 0.000 0.766 147 K HN 0.447 nan 8.250 nan 0.000 0.474 148 N N 0.496 119.131 118.700 -0.109 0.000 2.250 148 N HA -0.091 4.655 4.740 0.010 0.000 0.181 148 N C 1.395 176.831 175.510 -0.124 0.000 1.017 148 N CA 1.080 54.028 53.050 -0.170 0.000 0.866 148 N CB -0.199 38.105 38.487 -0.305 0.000 0.985 148 N HN 0.240 nan 8.380 nan 0.000 0.429 149 Y N 1.839 122.122 120.300 -0.028 0.000 2.181 149 Y HA -0.039 4.517 4.550 0.009 0.000 0.288 149 Y C 2.636 178.530 175.900 -0.010 0.000 1.146 149 Y CA 0.781 58.868 58.100 -0.023 0.000 1.164 149 Y CB -0.534 37.895 38.460 -0.052 0.000 0.982 149 Y HN 0.006 nan 8.280 nan 0.000 0.515 150 R N 0.988 121.596 120.500 0.180 0.000 2.096 150 R HA -0.254 4.091 4.340 0.010 0.000 0.240 150 R C 2.363 178.708 176.300 0.075 0.000 1.139 150 R CA 2.182 58.388 56.100 0.176 0.000 0.952 150 R CB -0.292 30.112 30.300 0.173 0.000 0.854 150 R HN 0.315 nan 8.270 nan 0.000 0.436 151 K N -0.441 119.991 120.400 0.052 0.000 2.032 151 K HA -0.218 4.108 4.320 0.010 0.000 0.209 151 K C 2.037 178.665 176.600 0.046 0.000 1.048 151 K CA 1.853 58.160 56.287 0.034 0.000 0.927 151 K CB -0.404 32.108 32.500 0.021 0.000 0.712 151 K HN 0.163 nan 8.250 nan 0.000 0.441 152 F N 1.621 121.516 119.950 -0.091 0.000 2.069 152 F HA -0.168 4.364 4.527 0.009 0.000 0.298 152 F C 1.796 177.493 175.800 -0.171 0.000 1.113 152 F CA 1.580 59.523 58.000 -0.097 0.000 1.214 152 F CB -0.236 38.699 39.000 -0.108 0.000 0.978 152 F HN 0.004 nan 8.300 nan 0.000 0.474 153 I N -1.313 118.988 120.570 -0.450 0.000 2.233 153 I HA -0.250 3.926 4.170 0.010 0.000 0.243 153 I C 1.880 177.443 176.117 -0.923 0.000 1.093 153 I CA 1.194 61.952 61.300 -0.904 0.000 1.380 153 I CB -0.439 36.937 38.000 -1.040 0.000 1.067 153 I HN 0.037 nan 8.210 nan 0.000 0.413 154 F N 0.286 119.976 119.950 -0.434 0.000 2.656 154 F HA 0.080 4.612 4.527 0.009 0.000 0.291 154 F C 2.311 177.912 175.800 -0.331 0.000 1.122 154 F CA 0.467 58.147 58.000 -0.534 0.000 1.427 154 F CB -0.162 38.121 39.000 -1.196 0.000 1.125 154 F HN -0.022 nan 8.300 nan 0.000 0.583 155 E N -1.414 118.733 120.200 -0.089 0.000 2.132 155 E HA -0.089 4.267 4.350 0.010 0.000 0.193 155 E C 1.561 178.123 176.600 -0.064 0.000 0.951 155 E CA 0.508 56.888 56.400 -0.034 0.000 0.843 155 E CB -0.306 29.407 29.700 0.021 0.000 0.807 155 E HN 0.346 nan 8.360 nan 0.000 0.467 156 Y N 1.611 121.787 120.300 -0.207 0.000 2.176 156 Y HA -0.027 4.529 4.550 0.010 0.000 0.291 156 Y C 1.930 177.642 175.900 -0.314 0.000 1.122 156 Y CA 1.284 59.259 58.100 -0.208 0.000 1.128 156 Y CB 0.011 38.393 38.460 -0.130 0.000 1.005 156 Y HN -0.107 nan 8.280 nan 0.000 0.509 157 L N 0.143 121.059 121.223 -0.512 0.000 2.341 157 L HA -0.061 4.284 4.340 0.010 0.000 0.214 157 L C 0.768 177.411 176.870 -0.379 0.000 1.115 157 L CA 0.843 55.300 54.840 -0.639 0.000 0.820 157 L CB -0.337 41.016 42.059 -1.176 0.000 0.944 157 L HN 0.139 nan 8.230 nan 0.000 0.452 158 K N 0.095 120.308 120.400 -0.312 0.000 3.069 158 K HA -0.174 4.152 4.320 0.010 0.000 0.267 158 K C 0.454 177.058 176.600 0.007 0.000 1.082 158 K CA 0.344 56.539 56.287 -0.152 0.000 0.782 158 K CB -1.790 30.534 32.500 -0.292 0.000 1.230 158 K HN 0.267 nan 8.250 nan 0.000 0.488 159 S N 0.580 116.210 115.700 -0.117 0.000 2.568 159 S HA -0.011 4.465 4.470 0.010 0.000 0.282 159 S C 1.134 175.771 174.600 0.063 0.000 1.338 159 S CA -0.336 57.873 58.200 0.016 0.000 1.045 159 S CB 0.611 63.639 63.200 -0.287 0.000 0.873 159 S HN 0.182 nan 8.310 nan 0.000 0.516 160 D N 1.099 121.473 120.400 -0.044 0.000 2.249 160 D HA 0.091 4.737 4.640 0.010 0.000 0.205 160 D C 0.657 176.740 176.300 -0.362 0.000 0.962 160 D CA 0.815 54.607 54.000 -0.347 0.000 0.860 160 D CB 0.164 40.358 40.800 -1.010 0.000 0.955 160 D HN 0.588 nan 8.370 nan 0.000 0.505 161 S N -0.887 114.731 115.700 -0.136 0.000 2.643 161 S HA 0.605 5.081 4.470 0.010 0.000 0.270 161 S C -0.648 174.017 174.600 0.110 0.000 1.166 161 S CA -0.997 57.245 58.200 0.069 0.000 0.815 161 S CB 2.188 65.403 63.200 0.024 0.000 1.139 161 S HN 0.314 nan 8.310 nan 0.000 0.472 162 C N -0.215 119.211 119.300 0.211 0.000 3.318 162 C HA 0.944 5.410 4.460 0.010 0.000 0.322 162 C C -0.010 175.133 174.990 0.256 0.000 1.398 162 C CA -0.071 59.028 59.018 0.134 0.000 1.339 162 C CB 0.740 28.434 27.740 -0.077 0.000 1.668 162 C HN 1.349 nan 8.230 nan 0.000 0.462 163 T N -0.144 114.531 114.554 0.202 0.000 2.907 163 T HA 0.747 5.103 4.350 0.010 0.000 0.284 163 T C -0.562 174.221 174.700 0.138 0.000 1.004 163 T CA -0.478 61.756 62.100 0.225 0.000 1.063 163 T CB 1.253 70.234 68.868 0.188 0.000 0.992 163 T HN 1.224 nan 8.240 nan 0.000 0.483 164 V N 2.406 122.414 119.914 0.157 0.000 2.760 164 V HA 0.502 4.628 4.120 0.010 0.000 0.309 164 V C -0.708 175.461 176.094 0.125 0.000 1.077 164 V CA -1.096 61.272 62.300 0.112 0.000 0.910 164 V CB 2.125 34.024 31.823 0.127 0.000 1.008 164 V HN 1.016 nan 8.190 nan 0.000 0.424 165 N N 3.980 122.737 118.700 0.096 0.000 2.457 165 N HA 0.349 5.095 4.740 0.010 0.000 0.250 165 N C 0.233 175.819 175.510 0.125 0.000 0.982 165 N CA -0.543 52.577 53.050 0.117 0.000 0.941 165 N CB 1.358 39.904 38.487 0.098 0.000 1.120 165 N HN 0.787 nan 8.380 nan 0.000 0.505 166 I N 1.323 121.978 120.570 0.141 0.000 3.858 166 I HA 0.160 4.336 4.170 0.010 0.000 0.325 166 I C 0.969 177.153 176.117 0.112 0.000 1.403 166 I CA -0.535 60.834 61.300 0.115 0.000 1.169 166 I CB -0.371 37.693 38.000 0.106 0.000 1.077 166 I HN 0.315 nan 8.210 nan 0.000 0.403 167 Y N 1.958 122.277 120.300 0.031 0.000 2.207 167 Y HA -0.194 4.360 4.550 0.006 0.000 0.287 167 Y C 2.264 178.163 175.900 -0.002 0.000 1.156 167 Y CA 1.836 59.941 58.100 0.008 0.000 1.182 167 Y CB -0.129 38.323 38.460 -0.013 0.000 0.979 167 Y HN 0.228 nan 8.280 nan 0.000 0.521 168 M N -0.506 119.027 119.600 -0.111 0.000 2.213 168 M HA 0.026 4.512 4.480 0.010 0.000 0.263 168 M C 1.006 177.212 176.300 -0.158 0.000 1.062 168 M CA 1.463 56.665 55.300 -0.162 0.000 1.105 168 M CB -0.406 32.173 32.600 -0.035 0.000 1.385 168 M HN 0.402 nan 8.290 nan 0.000 0.417 169 G N -1.325 107.418 108.800 -0.095 0.000 2.361 169 G HA2 0.015 3.981 3.960 0.010 0.000 0.305 169 G HA3 0.015 3.981 3.960 0.010 0.000 0.305 169 G C 0.007 174.900 174.900 -0.011 0.000 1.367 169 G CA -0.162 44.899 45.100 -0.066 0.000 0.951 169 G HN 0.123 nan 8.290 nan 0.000 0.615 170 T N -2.057 112.495 114.554 -0.004 0.000 3.044 170 T HA 0.091 4.447 4.350 0.010 0.000 0.250 170 T C 1.697 176.412 174.700 0.024 0.000 1.081 170 T CA 1.189 63.303 62.100 0.024 0.000 1.040 170 T CB 0.138 69.023 68.868 0.028 0.000 0.962 170 T HN 0.473 nan 8.240 nan 0.000 0.506 171 N N 2.443 121.145 118.700 0.003 0.000 2.149 171 N HA -0.164 4.582 4.740 0.010 0.000 0.188 171 N C 2.030 177.562 175.510 0.037 0.000 1.019 171 N CA 1.951 55.005 53.050 0.007 0.000 0.857 171 N CB -0.596 37.885 38.487 -0.010 0.000 0.997 171 N HN 0.732 nan 8.380 nan 0.000 0.426 172 M N -0.777 118.848 119.600 0.041 0.000 2.260 172 M HA -0.157 4.328 4.480 0.010 0.000 0.261 172 M C 1.471 177.822 176.300 0.084 0.000 1.066 172 M CA 1.515 56.852 55.300 0.062 0.000 1.082 172 M CB -0.552 32.086 32.600 0.065 0.000 1.388 172 M HN 0.080 nan 8.290 nan 0.000 0.419 173 L N 0.539 121.814 121.223 0.085 0.000 2.265 173 L HA -0.110 4.236 4.340 0.010 0.000 0.215 173 L C 2.393 179.335 176.870 0.120 0.000 1.117 173 L CA 1.213 56.115 54.840 0.102 0.000 0.782 173 L CB -0.659 41.458 42.059 0.097 0.000 0.914 173 L HN 0.403 nan 8.230 nan 0.000 0.441 174 K N -0.379 120.094 120.400 0.121 0.000 2.283 174 K HA -0.110 4.216 4.320 0.010 0.000 0.202 174 K C 0.904 177.598 176.600 0.156 0.000 1.048 174 K CA 0.866 57.250 56.287 0.162 0.000 0.948 174 K CB 0.021 32.612 32.500 0.151 0.000 0.742 174 K HN 0.282 nan 8.250 nan 0.000 0.458 175 D N -0.268 120.199 120.400 0.112 0.000 2.369 175 D HA 0.148 4.793 4.640 0.010 0.000 0.211 175 D C 1.288 177.652 176.300 0.106 0.000 1.077 175 D CA 0.408 54.460 54.000 0.086 0.000 0.842 175 D CB 0.592 41.433 40.800 0.067 0.000 0.947 175 D HN 0.176 nan 8.370 nan 0.000 0.509 176 I N -0.809 119.839 120.570 0.130 0.000 3.570 176 I HA -0.031 4.145 4.170 0.010 0.000 0.270 176 I C 1.667 177.864 176.117 0.133 0.000 1.162 176 I CA 0.312 61.713 61.300 0.167 0.000 1.413 176 I CB 0.592 38.701 38.000 0.181 0.000 1.437 176 I HN -0.081 nan 8.210 nan 0.000 0.457 177 C N 0.358 119.725 119.300 0.112 0.000 2.626 177 C HA 0.132 4.597 4.460 0.010 0.000 0.266 177 C C 0.242 175.292 174.990 0.102 0.000 1.317 177 C CA 0.007 59.065 59.018 0.067 0.000 1.716 177 C CB -1.349 26.426 27.740 0.059 0.000 1.819 177 C HN 0.380 nan 8.230 nan 0.000 0.578 178 Y N 0.755 121.017 120.300 -0.064 0.000 2.470 178 Y HA 0.515 5.071 4.550 0.010 0.000 0.341 178 Y C -1.396 174.420 175.900 -0.140 0.000 1.021 178 Y CA -1.399 56.559 58.100 -0.236 0.000 1.025 178 Y CB 0.890 39.213 38.460 -0.228 0.000 1.266 178 Y HN 0.017 nan 8.280 nan 0.000 0.448 179 D N 4.611 124.465 120.400 -0.911 0.000 2.453 179 D HA 0.148 4.794 4.640 0.010 0.000 0.238 179 D C 0.480 176.134 176.300 -1.077 0.000 1.088 179 D CA -0.139 53.463 54.000 -0.662 0.000 0.854 179 D CB 1.281 41.913 40.800 -0.280 0.000 1.076 179 D HN 0.906 nan 8.370 nan 0.000 0.533 180 E N 2.729 122.429 120.200 -0.833 0.000 2.204 180 E HA -0.148 4.208 4.350 0.010 0.000 0.194 180 E C 0.846 177.265 176.600 -0.301 0.000 0.989 180 E CA 0.945 57.006 56.400 -0.566 0.000 0.824 180 E CB 0.446 30.076 29.700 -0.118 0.000 0.756 180 E HN 0.554 nan 8.360 nan 0.000 0.477 181 E N 0.323 120.376 120.200 -0.245 0.000 2.072 181 E HA -0.140 4.216 4.350 0.010 0.000 0.190 181 E C 1.815 178.334 176.600 -0.135 0.000 0.982 181 E CA 0.924 57.240 56.400 -0.140 0.000 0.803 181 E CB 0.060 29.699 29.700 -0.101 0.000 0.755 181 E HN 0.206 nan 8.360 nan 0.000 0.453 182 K N 0.370 120.661 120.400 -0.182 0.000 2.379 182 K HA 0.027 4.352 4.320 0.010 0.000 0.194 182 K C 0.309 176.808 176.600 -0.168 0.000 1.031 182 K CA 0.042 56.244 56.287 -0.142 0.000 1.037 182 K CB 0.141 32.575 32.500 -0.111 0.000 0.824 182 K HN -0.039 nan 8.250 nan 0.000 0.516 183 N N 2.086 120.617 118.700 -0.282 0.000 2.738 183 N HA -0.165 4.581 4.740 0.010 0.000 0.249 183 N C -1.510 173.854 175.510 -0.242 0.000 1.047 183 N CA 0.805 53.724 53.050 -0.219 0.000 0.707 183 N CB -0.958 37.534 38.487 0.008 0.000 0.937 183 N HN 0.189 nan 8.380 nan 0.000 0.545 184 K N 0.765 120.871 120.400 -0.490 0.000 2.203 184 K HA 0.439 4.765 4.320 0.010 0.000 0.251 184 K C -0.760 175.346 176.600 -0.823 0.000 0.944 184 K CA -0.578 55.408 56.287 -0.501 0.000 0.829 184 K CB 1.145 33.358 32.500 -0.479 0.000 1.125 184 K HN 0.125 nan 8.250 nan 0.000 0.430 185 Y N 0.879 120.817 120.300 -0.602 0.000 2.429 185 Y HA 0.420 4.976 4.550 0.009 0.000 0.342 185 Y C -0.633 174.764 175.900 -0.838 0.000 1.004 185 Y CA -0.797 57.005 58.100 -0.498 0.000 1.075 185 Y CB 1.342 39.671 38.460 -0.219 0.000 1.214 185 Y HN 0.425 nan 8.280 nan 0.000 0.455 186 Y N -0.728 119.437 120.300 -0.225 0.000 2.609 186 Y HA 0.573 5.128 4.550 0.009 0.000 0.342 186 Y C -0.217 175.419 175.900 -0.440 0.000 1.058 186 Y CA -1.310 56.463 58.100 -0.545 0.000 1.055 186 Y CB 2.022 39.649 38.460 -1.388 0.000 1.292 186 Y HN 0.407 nan 8.280 nan 0.000 0.476 187 S N 0.594 116.125 115.700 -0.282 0.000 2.608 187 S HA 0.914 5.390 4.470 0.010 0.000 0.291 187 S C -0.756 173.687 174.600 -0.261 0.000 1.146 187 S CA -0.519 57.411 58.200 -0.450 0.000 1.043 187 S CB 1.330 64.071 63.200 -0.765 0.000 1.037 187 S HN 0.763 nan 8.310 nan 0.000 0.520 188 A N 1.558 124.175 122.820 -0.338 0.000 2.587 188 A HA 0.809 5.135 4.320 0.010 0.000 0.293 188 A C -1.871 175.611 177.584 -0.171 0.000 1.087 188 A CA -0.689 51.297 52.037 -0.086 0.000 0.692 188 A CB 0.852 19.897 19.000 0.075 0.000 1.291 188 A HN 0.626 nan 8.150 nan 0.000 0.407 189 F N 1.076 121.136 119.950 0.183 0.000 2.449 189 F HA 0.505 5.037 4.527 0.009 0.000 0.342 189 F C 0.573 176.502 175.800 0.215 0.000 1.127 189 F CA -0.637 57.504 58.000 0.235 0.000 0.975 189 F CB 2.125 41.280 39.000 0.258 0.000 1.146 189 F HN 0.525 nan 8.300 nan 0.000 0.444 190 V N 2.353 122.508 119.914 0.403 0.000 2.644 190 V HA 0.507 4.633 4.120 0.010 0.000 0.295 190 V C -0.059 176.226 176.094 0.319 0.000 1.053 190 V CA -1.101 61.391 62.300 0.321 0.000 0.987 190 V CB 1.315 33.308 31.823 0.284 0.000 1.006 190 V HN 0.605 nan 8.190 nan 0.000 0.472 191 L N 4.017 125.378 121.223 0.230 0.000 2.477 191 L HA 0.222 4.568 4.340 0.010 0.000 0.272 191 L C 0.866 177.839 176.870 0.173 0.000 1.157 191 L CA -0.043 54.911 54.840 0.190 0.000 0.889 191 L CB 0.879 43.025 42.059 0.144 0.000 1.158 191 L HN 0.644 nan 8.230 nan 0.000 0.473 192 V N 1.973 121.981 119.914 0.157 0.000 2.870 192 V HA 0.146 4.272 4.120 0.010 0.000 0.232 192 V C 0.163 176.305 176.094 0.080 0.000 1.161 192 V CA 0.528 62.897 62.300 0.114 0.000 1.204 192 V CB 0.491 32.344 31.823 0.050 0.000 1.003 192 V HN 0.735 nan 8.190 nan 0.000 0.499 193 K N 1.582 121.992 120.400 0.015 0.000 2.578 193 K HA 0.481 4.807 4.320 0.010 0.000 0.250 193 K C -0.440 176.134 176.600 -0.044 0.000 0.955 193 K CA -0.052 56.183 56.287 -0.087 0.000 0.825 193 K CB 1.568 33.899 32.500 -0.280 0.000 1.151 193 K HN 0.481 nan 8.250 nan 0.000 0.432 194 T N -0.450 114.086 114.554 -0.030 0.000 2.923 194 T HA 0.290 4.646 4.350 0.010 0.000 0.281 194 T C 1.025 175.703 174.700 -0.037 0.000 0.995 194 T CA -0.089 62.005 62.100 -0.010 0.000 0.985 194 T CB 1.256 70.137 68.868 0.021 0.000 1.114 194 T HN 0.584 nan 8.240 nan 0.000 0.548 195 T N -1.899 112.642 114.554 -0.021 0.000 3.081 195 T HA 0.085 4.441 4.350 0.010 0.000 0.250 195 T C 0.775 175.460 174.700 -0.025 0.000 1.100 195 T CA -0.531 61.548 62.100 -0.034 0.000 1.038 195 T CB -0.658 68.200 68.868 -0.018 0.000 0.962 195 T HN 0.769 nan 8.240 nan 0.000 0.516 196 N N 2.884 121.576 118.700 -0.013 0.000 2.441 196 N HA 0.063 4.809 4.740 0.010 0.000 0.251 196 N C -1.911 173.583 175.510 -0.027 0.000 1.242 196 N CA -1.298 51.746 53.050 -0.010 0.000 0.898 196 N CB 0.764 39.251 38.487 -0.000 0.000 1.100 196 N HN 0.074 nan 8.380 nan 0.000 0.443 197 P HA -0.143 nan 4.420 nan 0.000 0.220 197 P C 0.396 177.668 177.300 -0.047 0.000 1.148 197 P CA 1.369 64.451 63.100 -0.031 0.000 0.803 197 P CB 0.039 31.727 31.700 -0.021 0.000 0.782 198 D N -0.563 119.804 120.400 -0.055 0.000 2.358 198 D HA -0.018 4.628 4.640 0.010 0.000 0.224 198 D C 1.191 177.428 176.300 -0.105 0.000 1.123 198 D CA 0.123 54.072 54.000 -0.086 0.000 0.833 198 D CB -0.649 40.091 40.800 -0.099 0.000 0.946 198 D HN 0.145 nan 8.370 nan 0.000 0.505 199 S N -0.118 115.537 115.700 -0.076 0.000 2.440 199 S HA -0.130 4.346 4.470 0.010 0.000 0.238 199 S C 2.064 176.616 174.600 -0.079 0.000 1.010 199 S CA 0.639 58.800 58.200 -0.065 0.000 0.972 199 S CB -0.388 62.779 63.200 -0.054 0.000 0.774 199 S HN 0.353 nan 8.310 nan 0.000 0.501 200 A N 1.536 124.298 122.820 -0.095 0.000 2.067 200 A HA 0.175 4.501 4.320 0.010 0.000 0.219 200 A C 2.024 179.537 177.584 -0.119 0.000 1.158 200 A CA 0.945 52.932 52.037 -0.083 0.000 0.661 200 A CB -0.747 18.210 19.000 -0.072 0.000 0.801 200 A HN 0.618 nan 8.150 nan 0.000 0.452 201 I N -1.972 118.453 120.570 -0.241 0.000 2.264 201 I HA -0.251 3.925 4.170 0.010 0.000 0.248 201 I C 1.691 177.482 176.117 -0.543 0.000 1.111 201 I CA 1.707 62.737 61.300 -0.449 0.000 1.382 201 I CB 0.011 37.618 38.000 -0.654 0.000 1.060 201 I HN 0.360 nan 8.210 nan 0.000 0.418 202 F N -0.408 119.524 119.950 -0.030 0.000 2.557 202 F HA 0.135 4.666 4.527 0.006 0.000 0.278 202 F C 2.411 178.216 175.800 0.008 0.000 1.051 202 F CA -0.017 57.965 58.000 -0.031 0.000 1.357 202 F CB -0.827 38.111 39.000 -0.103 0.000 1.104 202 F HN -0.135 nan 8.300 nan 0.000 0.654 203 Q N 0.682 120.586 119.800 0.174 0.000 2.181 203 Q HA -0.165 4.181 4.340 0.010 0.000 0.205 203 Q C 1.557 177.680 176.000 0.204 0.000 0.980 203 Q CA 1.680 57.584 55.803 0.169 0.000 0.862 203 Q CB -0.073 28.724 28.738 0.098 0.000 0.905 203 Q HN 0.424 nan 8.270 nan 0.000 0.429 204 K N -0.974 119.502 120.400 0.126 0.000 2.344 204 K HA 0.099 4.425 4.320 0.010 0.000 0.200 204 K C 1.574 178.226 176.600 0.087 0.000 1.132 204 K CA 0.176 56.544 56.287 0.134 0.000 0.935 204 K CB 0.307 32.851 32.500 0.074 0.000 1.089 204 K HN -0.016 nan 8.250 nan 0.000 0.496 205 N N 1.222 119.955 118.700 0.055 0.000 2.166 205 N HA -0.048 4.698 4.740 0.010 0.000 0.186 205 N C 0.315 175.872 175.510 0.078 0.000 1.019 205 N CA 0.819 53.897 53.050 0.047 0.000 0.856 205 N CB -0.126 38.367 38.487 0.010 0.000 0.993 205 N HN 0.058 nan 8.380 nan 0.000 0.426 206 L N 0.639 121.934 121.223 0.120 0.000 2.397 206 L HA 0.226 4.572 4.340 0.010 0.000 0.271 206 L C 0.594 177.514 176.870 0.083 0.000 1.148 206 L CA -0.284 54.628 54.840 0.121 0.000 0.825 206 L CB 0.910 43.068 42.059 0.166 0.000 1.117 206 L HN 0.122 nan 8.230 nan 0.000 0.456 207 S N 2.864 118.601 115.700 0.061 0.000 2.671 207 S HA 0.796 5.272 4.470 0.010 0.000 0.277 207 S C -1.281 173.335 174.600 0.028 0.000 1.165 207 S CA -0.893 57.326 58.200 0.032 0.000 0.822 207 S CB 2.175 65.386 63.200 0.018 0.000 1.150 207 S HN 0.401 nan 8.310 nan 0.000 0.479 208 L N 1.122 122.353 121.223 0.012 0.000 2.482 208 L HA 0.596 4.942 4.340 0.010 0.000 0.269 208 L C -1.270 175.604 176.870 0.006 0.000 0.967 208 L CA 0.264 55.112 54.840 0.012 0.000 0.851 208 L CB 0.877 42.944 42.059 0.013 0.000 1.242 208 L HN 0.845 nan 8.230 nan 0.000 0.404 209 D N 4.215 124.620 120.400 0.008 0.000 2.697 209 D HA -0.276 4.370 4.640 0.010 0.000 0.238 209 D C 0.450 176.752 176.300 0.004 0.000 1.152 209 D CA 1.428 55.432 54.000 0.007 0.000 0.666 209 D CB -0.901 39.902 40.800 0.006 0.000 1.037 209 D HN 1.019 nan 8.370 nan 0.000 0.423 210 N N -1.491 117.212 118.700 0.005 0.000 2.753 210 N HA -0.259 4.487 4.740 0.010 0.000 0.251 210 N C -0.413 175.090 175.510 -0.011 0.000 1.097 210 N CA 1.089 54.141 53.050 0.004 0.000 0.786 210 N CB -0.347 38.148 38.487 0.012 0.000 1.137 210 N HN 0.414 nan 8.380 nan 0.000 0.566 211 K N 1.234 121.618 120.400 -0.027 0.000 2.323 211 K HA 0.304 4.630 4.320 0.010 0.000 0.259 211 K C -0.200 176.343 176.600 -0.094 0.000 0.947 211 K CA -0.456 55.786 56.287 -0.073 0.000 0.819 211 K CB 1.569 34.037 32.500 -0.054 0.000 1.109 211 K HN 0.091 nan 8.250 nan 0.000 0.429 212 Q N 0.758 120.456 119.800 -0.171 0.000 2.421 212 Q HA 0.059 4.404 4.340 0.010 0.000 0.255 212 Q C 1.182 177.100 176.000 -0.137 0.000 1.013 212 Q CA -0.013 55.717 55.803 -0.123 0.000 0.895 212 Q CB 0.935 29.616 28.738 -0.096 0.000 1.271 212 Q HN 0.835 nan 8.270 nan 0.000 0.460 213 A N 2.101 124.925 122.820 0.007 0.000 1.927 213 A HA -0.274 4.052 4.320 0.010 0.000 0.220 213 A C 1.776 179.383 177.584 0.039 0.000 1.185 213 A CA 2.271 54.342 52.037 0.056 0.000 0.639 213 A CB -0.976 18.107 19.000 0.138 0.000 0.820 213 A HN 0.899 nan 8.150 nan 0.000 0.451 214 Y N -1.280 119.021 120.300 0.003 0.000 2.293 214 Y HA 0.033 4.590 4.550 0.012 0.000 0.291 214 Y C 1.885 177.763 175.900 -0.036 0.000 1.137 214 Y CA 1.031 59.120 58.100 -0.018 0.000 1.202 214 Y CB -0.818 37.625 38.460 -0.028 0.000 0.990 214 Y HN -0.006 nan 8.280 nan 0.000 0.537 215 V N 1.167 120.670 119.914 -0.684 0.000 2.323 215 V HA -0.239 3.887 4.120 0.010 0.000 0.244 215 V C 2.511 178.562 176.094 -0.073 0.000 1.041 215 V CA 1.476 63.551 62.300 -0.375 0.000 1.025 215 V CB -0.549 30.970 31.823 -0.507 0.000 0.656 215 V HN 0.423 nan 8.190 nan 0.000 0.451 216 I N -0.446 120.076 120.570 -0.081 0.000 2.163 216 I HA -0.305 3.871 4.170 0.010 0.000 0.243 216 I C 2.403 178.525 176.117 0.009 0.000 1.085 216 I CA 2.080 63.378 61.300 -0.003 0.000 1.347 216 I CB -0.938 37.062 38.000 0.001 0.000 1.044 216 I HN 0.354 nan 8.210 nan 0.000 0.408 217 M N 0.602 120.205 119.600 0.006 0.000 2.080 217 M HA -0.206 4.280 4.480 0.010 0.000 0.260 217 M C 2.412 178.694 176.300 -0.030 0.000 1.068 217 M CA 2.301 57.616 55.300 0.024 0.000 1.109 217 M CB -0.136 32.505 32.600 0.069 0.000 1.342 217 M HN 0.221 nan 8.290 nan 0.000 0.405 218 A N -0.371 122.346 122.820 -0.172 0.000 1.883 218 A HA -0.287 4.039 4.320 0.010 0.000 0.217 218 A C 1.933 179.346 177.584 -0.285 0.000 1.186 218 A CA 2.182 53.923 52.037 -0.493 0.000 0.624 218 A CB -1.036 17.409 19.000 -0.926 0.000 0.822 218 A HN 0.630 nan 8.150 nan 0.000 0.444 219 Q N -0.431 119.286 119.800 -0.138 0.000 2.084 219 Q HA -0.179 4.167 4.340 0.010 0.000 0.202 219 Q C 1.919 177.949 176.000 0.051 0.000 0.978 219 Q CA 2.035 57.852 55.803 0.023 0.000 0.844 219 Q CB -0.244 28.619 28.738 0.207 0.000 0.898 219 Q HN 0.627 nan 8.270 nan 0.000 0.426 220 E N -0.151 120.077 120.200 0.046 0.000 2.077 220 E HA -0.142 4.214 4.350 0.010 0.000 0.193 220 E C 1.857 178.500 176.600 0.072 0.000 0.989 220 E CA 1.131 57.563 56.400 0.053 0.000 0.800 220 E CB -0.485 29.238 29.700 0.039 0.000 0.746 220 E HN 0.472 nan 8.360 nan 0.000 0.452 221 A N 1.349 124.229 122.820 0.100 0.000 1.883 221 A HA -0.169 4.157 4.320 0.010 0.000 0.217 221 A C 2.410 180.071 177.584 0.128 0.000 1.186 221 A CA 1.302 53.427 52.037 0.146 0.000 0.624 221 A CB -0.817 18.342 19.000 0.264 0.000 0.822 221 A HN 0.201 nan 8.150 nan 0.000 0.444 222 L N -0.564 120.734 121.223 0.125 0.000 2.083 222 L HA -0.229 4.117 4.340 0.010 0.000 0.209 222 L C 2.349 179.274 176.870 0.093 0.000 1.083 222 L CA 1.632 56.526 54.840 0.090 0.000 0.752 222 L CB -0.751 41.351 42.059 0.071 0.000 0.899 222 L HN 0.532 nan 8.230 nan 0.000 0.433 223 N N -0.336 118.420 118.700 0.094 0.000 2.104 223 N HA -0.261 4.485 4.740 0.010 0.000 0.190 223 N C 1.842 177.416 175.510 0.107 0.000 1.024 223 N CA 1.290 54.396 53.050 0.093 0.000 0.853 223 N CB -0.130 38.400 38.487 0.073 0.000 1.008 223 N HN 0.183 nan 8.380 nan 0.000 0.424 224 M N 0.777 120.435 119.600 0.098 0.000 2.175 224 M HA -0.043 4.443 4.480 0.010 0.000 0.264 224 M C 2.166 178.550 176.300 0.140 0.000 1.063 224 M CA 1.271 56.644 55.300 0.122 0.000 1.119 224 M CB -0.485 32.170 32.600 0.092 0.000 1.377 224 M HN -0.044 nan 8.290 nan 0.000 0.415 225 S N -1.118 114.642 115.700 0.099 0.000 2.370 225 S HA -0.168 4.307 4.470 0.010 0.000 0.226 225 S C 2.148 176.782 174.600 0.056 0.000 1.033 225 S CA 1.957 60.198 58.200 0.068 0.000 1.011 225 S CB -0.677 62.552 63.200 0.049 0.000 0.852 225 S HN 0.692 nan 8.310 nan 0.000 0.457 226 S N -0.714 115.030 115.700 0.074 0.000 2.368 226 S HA -0.137 4.339 4.470 0.010 0.000 0.224 226 S C 1.705 176.336 174.600 0.052 0.000 1.029 226 S CA 1.389 59.622 58.200 0.055 0.000 0.988 226 S CB -0.778 62.467 63.200 0.074 0.000 0.838 226 S HN 0.744 nan 8.310 nan 0.000 0.462 227 Y N 1.961 122.257 120.300 -0.007 0.000 2.128 227 Y HA -0.009 4.548 4.550 0.012 0.000 0.284 227 Y C 1.784 177.659 175.900 -0.042 0.000 1.154 227 Y CA 1.812 59.901 58.100 -0.019 0.000 1.149 227 Y CB -0.385 38.069 38.460 -0.010 0.000 0.976 227 Y HN 0.262 nan 8.280 nan 0.000 0.505 228 L N 0.629 121.823 121.223 -0.048 0.000 2.551 228 L HA -0.124 4.222 4.340 0.010 0.000 0.228 228 L C 0.361 177.145 176.870 -0.143 0.000 1.153 228 L CA 0.813 55.573 54.840 -0.134 0.000 0.851 228 L CB -0.557 41.514 42.059 0.021 0.000 0.959 228 L HN 0.332 nan 8.230 nan 0.000 0.451 229 N N -0.488 118.119 118.700 -0.154 0.000 2.747 229 N HA -0.216 4.530 4.740 0.010 0.000 0.249 229 N C 0.985 176.351 175.510 -0.241 0.000 1.107 229 N CA 0.602 53.537 53.050 -0.192 0.000 0.707 229 N CB -1.507 36.830 38.487 -0.250 0.000 1.054 229 N HN 0.337 nan 8.380 nan 0.000 0.555 230 L N 0.543 121.683 121.223 -0.138 0.000 2.012 230 L HA -0.177 4.169 4.340 0.010 0.000 0.210 230 L C 2.125 178.898 176.870 -0.162 0.000 1.073 230 L CA 1.612 56.367 54.840 -0.141 0.000 0.748 230 L CB -0.296 41.736 42.059 -0.045 0.000 0.891 230 L HN 0.304 nan 8.230 nan 0.000 0.431 231 E N -0.501 119.641 120.200 -0.096 0.000 2.208 231 E HA -0.195 4.160 4.350 0.010 0.000 0.193 231 E C 2.134 178.676 176.600 -0.097 0.000 0.988 231 E CA 0.428 56.792 56.400 -0.059 0.000 0.828 231 E CB -0.001 29.699 29.700 -0.001 0.000 0.763 231 E HN 0.510 nan 8.360 nan 0.000 0.478 232 Q N 0.333 120.046 119.800 -0.145 0.000 2.364 232 Q HA -0.051 4.295 4.340 0.010 0.000 0.207 232 Q C 0.960 176.826 176.000 -0.224 0.000 0.970 232 Q CA 0.633 56.336 55.803 -0.165 0.000 0.888 232 Q CB 0.165 28.793 28.738 -0.182 0.000 0.951 232 Q HN 0.242 nan 8.270 nan 0.000 0.469 233 N N 0.527 119.041 118.700 -0.310 0.000 2.234 233 N HA 0.033 4.779 4.740 0.010 0.000 0.227 233 N C -0.598 174.793 175.510 -0.198 0.000 1.151 233 N CA -0.015 52.819 53.050 -0.359 0.000 0.865 233 N CB 0.668 38.680 38.487 -0.792 0.000 1.066 233 N HN 0.109 nan 8.380 nan 0.000 0.515 234 N N 1.438 120.063 118.700 -0.125 0.000 2.747 234 N HA -0.141 4.605 4.740 0.010 0.000 0.249 234 N C -0.663 174.830 175.510 -0.027 0.000 1.107 234 N CA 1.148 54.168 53.050 -0.050 0.000 0.707 234 N CB -0.651 37.818 38.487 -0.029 0.000 1.054 234 N HN 0.458 nan 8.380 nan 0.000 0.555 235 E N -0.503 119.656 120.200 -0.068 0.000 2.393 235 E HA 0.776 5.132 4.350 0.010 0.000 0.265 235 E C 0.102 176.649 176.600 -0.088 0.000 0.941 235 E CA -0.587 55.741 56.400 -0.121 0.000 0.801 235 E CB 1.369 30.982 29.700 -0.144 0.000 1.313 235 E HN 0.137 nan 8.360 nan 0.000 0.435 236 F N -1.914 117.895 119.950 -0.234 0.000 2.713 236 F HA 0.619 5.152 4.527 0.009 0.000 0.311 236 F C -1.290 174.342 175.800 -0.279 0.000 1.141 236 F CA -1.135 56.681 58.000 -0.307 0.000 0.939 236 F CB 0.757 39.398 39.000 -0.598 0.000 1.325 236 F HN 0.239 nan 8.300 nan 0.000 0.453 237 I N 1.756 122.351 120.570 0.040 0.000 2.378 237 I HA 0.690 4.866 4.170 0.010 0.000 0.291 237 I C 0.364 176.470 176.117 -0.019 0.000 0.992 237 I CA -0.477 60.815 61.300 -0.013 0.000 1.154 237 I CB 1.465 39.472 38.000 0.013 0.000 1.315 237 I HN 0.977 nan 8.210 nan 0.000 0.448 238 G N 5.001 113.779 108.800 -0.037 0.000 3.075 238 G HA2 0.742 4.708 3.960 0.010 0.000 0.253 238 G HA3 0.742 4.708 3.960 0.010 0.000 0.253 238 G C -1.385 173.559 174.900 0.073 0.000 1.353 238 G CA -0.333 44.665 45.100 -0.170 0.000 1.051 238 G HN 0.258 nan 8.290 nan 0.000 0.553 239 F N -0.538 119.683 119.950 0.452 0.000 2.529 239 F HA 0.480 5.014 4.527 0.012 0.000 0.320 239 F C 0.038 176.040 175.800 0.337 0.000 1.118 239 F CA -1.436 56.766 58.000 0.336 0.000 0.915 239 F CB 2.100 41.240 39.000 0.233 0.000 1.161 239 F HN 0.130 nan 8.300 nan 0.000 0.445 240 V N 4.254 124.437 119.914 0.448 0.000 2.408 240 V HA 0.459 4.585 4.120 0.010 0.000 0.267 240 V C -0.291 175.919 176.094 0.192 0.000 1.047 240 V CA -0.475 61.974 62.300 0.247 0.000 0.937 240 V CB 1.025 32.955 31.823 0.178 0.000 0.999 240 V HN 0.518 nan 8.190 nan 0.000 0.472 241 V N 4.420 124.422 119.914 0.147 0.000 2.443 241 V HA 0.577 4.703 4.120 0.010 0.000 0.293 241 V C 0.770 176.879 176.094 0.024 0.000 1.021 241 V CA -0.577 61.772 62.300 0.081 0.000 0.848 241 V CB 1.688 33.583 31.823 0.120 0.000 0.998 241 V HN 0.916 nan 8.190 nan 0.000 0.424 242 G N 2.838 111.621 108.800 -0.028 0.000 2.484 242 G HA2 0.366 4.332 3.960 0.010 0.000 0.235 242 G HA3 0.366 4.332 3.960 0.010 0.000 0.235 242 G C 1.049 175.898 174.900 -0.085 0.000 1.282 242 G CA 0.275 45.343 45.100 -0.054 0.000 0.857 242 G HN 1.120 nan 8.290 nan 0.000 0.571 243 A N 1.782 124.566 122.820 -0.059 0.000 2.119 243 A HA -0.069 4.257 4.320 0.010 0.000 0.217 243 A C 2.048 179.537 177.584 -0.159 0.000 1.153 243 A CA 1.467 53.485 52.037 -0.032 0.000 0.692 243 A CB -0.222 18.796 19.000 0.028 0.000 0.799 243 A HN 0.730 nan 8.150 nan 0.000 0.458 244 N N -0.531 117.997 118.700 -0.287 0.000 2.398 244 N HA 0.029 4.775 4.740 0.010 0.000 0.188 244 N C -0.225 174.720 175.510 -0.943 0.000 1.122 244 N CA 0.617 53.322 53.050 -0.574 0.000 0.866 244 N CB -0.209 38.142 38.487 -0.228 0.000 0.970 244 N HN 0.089 nan 8.380 nan 0.000 0.462 245 S N 0.988 116.284 115.700 -0.673 0.000 2.912 245 S HA 0.254 4.730 4.470 0.010 0.000 0.184 245 S C 0.090 174.484 174.600 -0.344 0.000 1.390 245 S CA -0.805 57.128 58.200 -0.446 0.000 1.088 245 S CB -0.476 62.560 63.200 -0.272 0.000 1.284 245 S HN 0.251 nan 8.310 nan 0.000 0.502 246 Y N 1.017 121.322 120.300 0.007 0.000 2.181 246 Y HA -0.177 4.379 4.550 0.010 0.000 0.288 246 Y C 2.060 177.983 175.900 0.037 0.000 1.146 246 Y CA 0.908 59.025 58.100 0.028 0.000 1.164 246 Y CB -0.256 38.223 38.460 0.031 0.000 0.982 246 Y HN 0.323 nan 8.280 nan 0.000 0.515 247 D N 0.068 120.553 120.400 0.141 0.000 2.117 247 D HA -0.117 4.529 4.640 0.010 0.000 0.198 247 D C 1.898 178.274 176.300 0.126 0.000 0.982 247 D CA 1.283 55.359 54.000 0.126 0.000 0.828 247 D CB -0.224 40.636 40.800 0.100 0.000 0.967 247 D HN 0.380 nan 8.370 nan 0.000 0.464 248 E N 0.023 120.234 120.200 0.019 0.000 2.072 248 E HA -0.133 4.223 4.350 0.010 0.000 0.191 248 E C 1.855 178.534 176.600 0.132 0.000 0.985 248 E CA 0.607 56.990 56.400 -0.027 0.000 0.801 248 E CB -0.171 29.276 29.700 -0.422 0.000 0.750 248 E HN 0.132 nan 8.360 nan 0.000 0.452 249 M N 1.043 120.697 119.600 0.089 0.000 2.080 249 M HA -0.203 4.283 4.480 0.010 0.000 0.260 249 M C 1.830 178.237 176.300 0.178 0.000 1.068 249 M CA 1.683 57.070 55.300 0.145 0.000 1.109 249 M CB -0.428 32.245 32.600 0.121 0.000 1.342 249 M HN 0.103 nan 8.290 nan 0.000 0.405 250 N N -1.156 117.638 118.700 0.156 0.000 2.069 250 N HA -0.265 4.481 4.740 0.010 0.000 0.191 250 N C 2.023 177.580 175.510 0.080 0.000 1.031 250 N CA 1.936 55.053 53.050 0.110 0.000 0.852 250 N CB -0.400 38.143 38.487 0.093 0.000 1.018 250 N HN 0.579 nan 8.380 nan 0.000 0.423 251 Y N 1.342 121.665 120.300 0.039 0.000 2.128 251 Y HA -0.165 4.392 4.550 0.011 0.000 0.284 251 Y C 2.412 178.341 175.900 0.048 0.000 1.154 251 Y CA 1.358 59.454 58.100 -0.007 0.000 1.149 251 Y CB -0.132 38.420 38.460 0.153 0.000 0.976 251 Y HN 0.088 nan 8.280 nan 0.000 0.505 252 I N 0.244 121.082 120.570 0.448 0.000 2.226 252 I HA -0.250 3.926 4.170 0.010 0.000 0.245 252 I C 2.417 178.757 176.117 0.372 0.000 1.100 252 I CA 1.500 63.111 61.300 0.519 0.000 1.374 252 I CB -1.046 37.257 38.000 0.505 0.000 1.057 252 I HN 0.237 nan 8.210 nan 0.000 0.413 253 R N 0.960 121.593 120.500 0.221 0.000 2.115 253 R HA -0.077 4.269 4.340 0.010 0.000 0.226 253 R C 2.171 178.497 176.300 0.042 0.000 1.100 253 R CA 1.716 57.915 56.100 0.165 0.000 0.980 253 R CB -0.848 29.534 30.300 0.138 0.000 0.875 253 R HN 0.220 nan 8.270 nan 0.000 0.445 254 T N -0.153 114.326 114.554 -0.125 0.000 2.737 254 T HA -0.101 4.254 4.350 0.010 0.000 0.265 254 T C 0.757 175.272 174.700 -0.308 0.000 1.038 254 T CA 1.522 63.422 62.100 -0.332 0.000 1.144 254 T CB -0.295 68.172 68.868 -0.669 0.000 0.866 254 T HN 0.180 nan 8.240 nan 0.000 0.434 255 Y N -0.593 119.468 120.300 -0.398 0.000 2.462 255 Y HA 0.378 4.934 4.550 0.010 0.000 0.261 255 Y C 0.047 175.465 175.900 -0.804 0.000 1.146 255 Y CA -1.354 56.358 58.100 -0.646 0.000 1.283 255 Y CB 0.042 37.955 38.460 -0.911 0.000 1.090 255 Y HN 0.148 nan 8.280 nan 0.000 0.526 256 F N -0.070 120.014 119.950 0.223 0.000 2.550 256 F HA 0.412 4.943 4.527 0.007 0.000 0.348 256 F C -2.045 173.854 175.800 0.164 0.000 1.219 256 F CA -2.981 55.154 58.000 0.226 0.000 1.203 256 F CB 0.898 40.119 39.000 0.368 0.000 1.436 256 F HN -0.164 nan 8.300 nan 0.000 0.541 257 P HA -0.102 nan 4.420 nan 0.000 0.219 257 P C 0.247 177.662 177.300 0.192 0.000 1.146 257 P CA 1.527 64.725 63.100 0.162 0.000 0.808 257 P CB 0.188 31.949 31.700 0.101 0.000 0.779 258 N N -1.606 117.176 118.700 0.136 0.000 2.234 258 N HA 0.085 4.831 4.740 0.010 0.000 0.227 258 N C 0.039 175.426 175.510 -0.205 0.000 1.151 258 N CA -0.403 52.633 53.050 -0.024 0.000 0.865 258 N CB -0.119 38.370 38.487 0.004 0.000 1.066 258 N HN 0.215 nan 8.380 nan 0.000 0.515 259 C N -0.228 119.033 119.300 -0.064 0.000 2.656 259 C HA 0.293 4.759 4.460 0.010 0.000 0.391 259 C C 0.257 175.043 174.990 -0.340 0.000 1.300 259 C CA -1.255 57.674 59.018 -0.149 0.000 2.302 259 C CB -0.772 26.965 27.740 -0.005 0.000 2.655 259 C HN 0.240 nan 8.230 nan 0.000 0.656 260 Y N 1.696 121.748 120.300 -0.414 0.000 2.350 260 Y HA 0.612 5.167 4.550 0.009 0.000 0.340 260 Y C 0.693 176.573 175.900 -0.033 0.000 1.006 260 Y CA -0.132 57.747 58.100 -0.368 0.000 1.166 260 Y CB 0.526 38.486 38.460 -0.833 0.000 1.168 260 Y HN 0.531 nan 8.280 nan 0.000 0.502 261 I N 4.983 125.668 120.570 0.192 0.000 2.441 261 I HA 0.280 4.455 4.170 0.010 0.000 0.295 261 I C -1.135 175.111 176.117 0.215 0.000 0.994 261 I CA -1.065 60.402 61.300 0.278 0.000 1.144 261 I CB 1.833 39.966 38.000 0.222 0.000 1.314 261 I HN 0.359 nan 8.210 nan 0.000 0.445 262 L N 5.743 127.038 121.223 0.119 0.000 2.305 262 L HA 0.531 4.877 4.340 0.010 0.000 0.284 262 L C -0.473 176.378 176.870 -0.032 0.000 1.013 262 L CA 0.253 55.004 54.840 -0.149 0.000 0.819 262 L CB 1.662 43.294 42.059 -0.712 0.000 1.227 262 L HN 0.518 nan 8.230 nan 0.000 0.417 263 S N 7.246 122.935 115.700 -0.018 0.000 2.653 263 S HA 0.679 5.155 4.470 0.010 0.000 0.272 263 S C -2.693 171.902 174.600 -0.007 0.000 1.221 263 S CA -1.194 57.012 58.200 0.011 0.000 1.149 263 S CB 0.621 63.845 63.200 0.040 0.000 1.029 263 S HN 0.595 nan 8.310 nan 0.000 0.481 264 P HA 0.588 nan 4.420 nan 0.000 0.281 264 P C 0.658 177.954 177.300 -0.007 0.000 1.264 264 P CA 0.026 63.120 63.100 -0.010 0.000 0.824 264 P CB 1.137 32.839 31.700 0.004 0.000 1.092 265 G N -0.341 108.454 108.800 -0.009 0.000 2.205 265 G HA2 -0.128 3.838 3.960 0.010 0.000 0.180 265 G HA3 -0.128 3.838 3.960 0.010 0.000 0.180 265 G C -0.136 174.767 174.900 0.005 0.000 1.004 265 G CA -0.477 44.622 45.100 -0.002 0.000 0.670 265 G HN 0.408 nan 8.290 nan 0.000 0.496 266 I N 1.902 122.466 120.570 -0.010 0.000 2.416 266 I HA 0.539 4.715 4.170 0.010 0.000 0.288 266 I C 1.445 177.527 176.117 -0.057 0.000 1.051 266 I CA 1.591 62.884 61.300 -0.012 0.000 1.375 266 I CB 0.121 38.102 38.000 -0.031 0.000 1.407 266 I HN 1.051 nan 8.210 nan 0.000 0.516 267 G N 5.727 114.528 108.800 0.002 0.000 2.938 267 G HA2 -0.211 3.755 3.960 0.010 0.000 0.234 267 G HA3 -0.211 3.755 3.960 0.010 0.000 0.234 267 G C 0.954 175.878 174.900 0.040 0.000 1.707 267 G CA 0.470 45.576 45.100 0.010 0.000 1.299 267 G HN 0.685 nan 8.290 nan 0.000 0.515 268 A N 0.062 122.894 122.820 0.019 0.000 1.940 268 A HA 0.044 4.370 4.320 0.010 0.000 0.219 268 A C 2.101 179.707 177.584 0.037 0.000 1.176 268 A CA 2.515 54.573 52.037 0.035 0.000 0.631 268 A CB -0.460 18.557 19.000 0.029 0.000 0.814 268 A HN 0.678 nan 8.150 nan 0.000 0.446 269 Q N -1.750 118.068 119.800 0.030 0.000 2.319 269 Q HA 0.080 4.425 4.340 0.010 0.000 0.202 269 Q C 0.034 176.059 176.000 0.040 0.000 0.896 269 Q CA 0.101 55.923 55.803 0.032 0.000 0.942 269 Q CB 0.216 28.969 28.738 0.024 0.000 1.083 269 Q HN 0.676 nan 8.270 nan 0.000 0.510 270 N N 0.396 119.127 118.700 0.052 0.000 2.740 270 N HA -0.143 4.602 4.740 0.010 0.000 0.248 270 N C -0.448 175.114 175.510 0.087 0.000 1.062 270 N CA 0.762 53.853 53.050 0.068 0.000 0.704 270 N CB -0.896 37.628 38.487 0.061 0.000 0.968 270 N HN 0.427 nan 8.380 nan 0.000 0.547 271 G N -0.212 108.642 108.800 0.089 0.000 2.539 271 G HA2 0.252 4.218 3.960 0.010 0.000 0.258 271 G HA3 0.252 4.218 3.960 0.010 0.000 0.258 271 G C -0.602 174.410 174.900 0.185 0.000 1.202 271 G CA -0.258 44.926 45.100 0.139 0.000 0.851 271 G HN 0.383 nan 8.290 nan 0.000 0.556 272 D N 1.112 121.689 120.400 0.295 0.000 2.347 272 D HA 0.081 4.727 4.640 0.010 0.000 0.235 272 D C 1.271 177.683 176.300 0.187 0.000 1.149 272 D CA -0.626 53.484 54.000 0.184 0.000 0.850 272 D CB 1.517 42.338 40.800 0.034 0.000 1.061 272 D HN 0.089 nan 8.370 nan 0.000 0.487 273 L N 6.123 127.434 121.223 0.147 0.000 2.027 273 L HA -0.130 4.216 4.340 0.010 0.000 0.206 273 L C 2.149 179.086 176.870 0.112 0.000 1.074 273 L CA 1.704 56.622 54.840 0.130 0.000 0.745 273 L CB -0.741 41.396 42.059 0.131 0.000 0.898 273 L HN 0.623 nan 8.230 nan 0.000 0.433 274 H N 0.176 119.257 119.070 0.019 0.000 2.319 274 H HA -0.189 4.373 4.556 0.010 0.000 0.299 274 H C 2.129 177.445 175.328 -0.020 0.000 1.092 274 H CA 2.180 58.221 56.048 -0.013 0.000 1.302 274 H CB 0.235 29.974 29.762 -0.039 0.000 1.373 274 H HN 0.365 nan 8.280 nan 0.000 0.497 275 K N -0.635 119.834 120.400 0.115 0.000 2.097 275 K HA -0.078 4.248 4.320 0.010 0.000 0.206 275 K C 2.284 178.947 176.600 0.105 0.000 1.049 275 K CA 1.670 57.958 56.287 0.000 0.000 0.933 275 K CB 0.128 32.397 32.500 -0.386 0.000 0.717 275 K HN 0.251 nan 8.250 nan 0.000 0.442 276 T N 1.625 116.297 114.554 0.196 0.000 2.770 276 T HA -0.063 4.293 4.350 0.010 0.000 0.263 276 T C 1.737 176.513 174.700 0.127 0.000 1.039 276 T CA 0.735 62.973 62.100 0.229 0.000 1.142 276 T CB -0.087 68.905 68.868 0.206 0.000 0.868 276 T HN 0.122 nan 8.240 nan 0.000 0.435 277 L N 0.687 121.951 121.223 0.068 0.000 2.093 277 L HA -0.117 4.229 4.340 0.010 0.000 0.208 277 L C 2.680 179.580 176.870 0.049 0.000 1.085 277 L CA 1.224 56.096 54.840 0.053 0.000 0.755 277 L CB -0.576 41.483 42.059 0.000 0.000 0.904 277 L HN 0.345 nan 8.230 nan 0.000 0.435 278 T N -0.613 113.906 114.554 -0.058 0.000 2.701 278 T HA -0.172 4.184 4.350 0.010 0.000 0.263 278 T C 1.548 176.274 174.700 0.044 0.000 1.040 278 T CA 1.709 63.761 62.100 -0.080 0.000 1.147 278 T CB -0.341 68.408 68.868 -0.198 0.000 0.865 278 T HN 0.452 nan 8.240 nan 0.000 0.426 279 N N 0.410 119.155 118.700 0.075 0.000 2.289 279 N HA -0.051 4.695 4.740 0.010 0.000 0.184 279 N C 1.826 177.415 175.510 0.132 0.000 1.016 279 N CA 0.744 53.860 53.050 0.109 0.000 0.872 279 N CB -0.045 38.531 38.487 0.149 0.000 0.973 279 N HN 0.393 nan 8.380 nan 0.000 0.433 280 G N -0.710 108.177 108.800 0.146 0.000 3.126 280 G HA2 -0.070 3.896 3.960 0.010 0.000 0.224 280 G HA3 -0.070 3.896 3.960 0.010 0.000 0.224 280 G C 0.017 175.013 174.900 0.160 0.000 1.142 280 G CA -0.461 44.728 45.100 0.150 0.000 0.759 280 G HN 0.225 nan 8.290 nan 0.000 0.550 281 Y N 2.214 122.543 120.300 0.048 0.000 2.811 281 Y HA 0.223 4.778 4.550 0.010 0.000 0.334 281 Y C 0.113 176.070 175.900 0.094 0.000 1.247 281 Y CA 0.080 58.208 58.100 0.047 0.000 1.526 281 Y CB 0.218 38.672 38.460 -0.009 0.000 1.284 281 Y HN 0.194 nan 8.280 nan 0.000 0.586 282 H N 6.218 124.826 119.070 -0.770 0.000 2.806 282 H HA 0.202 4.764 4.556 0.010 0.000 0.367 282 H C 0.291 175.015 175.328 -1.007 0.000 1.136 282 H CA -0.407 55.233 56.048 -0.680 0.000 1.178 282 H CB 1.923 31.467 29.762 -0.363 0.000 1.718 282 H HN 0.866 nan 8.280 nan 0.000 0.540 283 K N 1.534 121.521 120.400 -0.688 0.000 2.211 283 K HA 0.001 4.327 4.320 0.010 0.000 0.204 283 K C 0.072 176.647 176.600 -0.041 0.000 1.047 283 K CA 0.830 56.966 56.287 -0.251 0.000 0.935 283 K CB 0.150 32.584 32.500 -0.110 0.000 0.728 283 K HN 0.059 nan 8.250 nan 0.000 0.452 284 S N 2.193 117.970 115.700 0.128 0.000 2.642 284 S HA 0.131 4.607 4.470 0.010 0.000 0.309 284 S C -0.233 174.215 174.600 -0.253 0.000 1.125 284 S CA -0.931 57.190 58.200 -0.131 0.000 1.055 284 S CB -0.027 63.065 63.200 -0.180 0.000 1.157 284 S HN 0.412 nan 8.310 nan 0.000 0.513 285 Y N 1.022 121.242 120.300 -0.135 0.000 2.502 285 Y HA 0.186 4.742 4.550 0.010 0.000 0.295 285 Y C 1.848 177.682 175.900 -0.110 0.000 1.193 285 Y CA -0.283 57.726 58.100 -0.151 0.000 1.295 285 Y CB -0.531 37.869 38.460 -0.100 0.000 1.059 285 Y HN 0.572 nan 8.280 nan 0.000 0.514 286 E N 1.970 122.041 120.200 -0.214 0.000 2.409 286 E HA -0.176 4.180 4.350 0.010 0.000 0.198 286 E C 0.833 177.362 176.600 -0.118 0.000 1.024 286 E CA 0.807 57.145 56.400 -0.103 0.000 0.861 286 E CB -0.235 29.392 29.700 -0.122 0.000 0.788 286 E HN 0.576 nan 8.360 nan 0.000 0.521 287 K N 0.300 120.509 120.400 -0.319 0.000 2.487 287 K HA 0.087 4.413 4.320 0.010 0.000 0.192 287 K C 0.309 176.815 176.600 -0.157 0.000 1.027 287 K CA 0.083 56.090 56.287 -0.467 0.000 1.054 287 K CB 0.211 32.189 32.500 -0.870 0.000 0.824 287 K HN 0.052 nan 8.250 nan 0.000 0.510 288 I N 1.348 121.897 120.570 -0.035 0.000 2.796 288 I HA 0.155 4.331 4.170 0.010 0.000 0.279 288 I C -1.123 175.037 176.117 0.071 0.000 1.289 288 I CA -0.829 60.497 61.300 0.044 0.000 1.021 288 I CB 0.451 38.486 38.000 0.059 0.000 1.414 288 I HN -0.091 nan 8.210 nan 0.000 0.562 289 L N 5.696 126.961 121.223 0.070 0.000 2.410 289 L HA 0.314 4.660 4.340 0.010 0.000 0.273 289 L C -0.190 176.696 176.870 0.026 0.000 1.144 289 L CA -0.091 54.782 54.840 0.054 0.000 0.863 289 L CB 0.451 42.531 42.059 0.035 0.000 1.140 289 L HN 0.286 nan 8.230 nan 0.000 0.463 290 I N 3.418 124.002 120.570 0.024 0.000 2.330 290 I HA 0.159 4.335 4.170 0.010 0.000 0.286 290 I C 0.078 176.176 176.117 -0.032 0.000 1.025 290 I CA -0.374 60.928 61.300 0.004 0.000 1.197 290 I CB 0.992 39.002 38.000 0.017 0.000 1.358 290 I HN 0.569 nan 8.210 nan 0.000 0.467 291 N N 7.178 125.850 118.700 -0.046 0.000 2.488 291 N HA 0.427 5.173 4.740 0.010 0.000 0.274 291 N C -0.973 174.471 175.510 -0.110 0.000 1.111 291 N CA -0.005 53.003 53.050 -0.069 0.000 0.974 291 N CB 0.779 39.237 38.487 -0.050 0.000 1.089 291 N HN 0.459 nan 8.380 nan 0.000 0.465 292 I N 2.559 123.035 120.570 -0.156 0.000 2.468 292 I HA 0.387 4.563 4.170 0.010 0.000 0.285 292 I C 0.908 176.923 176.117 -0.169 0.000 1.039 292 I CA -0.660 60.497 61.300 -0.239 0.000 1.074 292 I CB 1.967 39.680 38.000 -0.478 0.000 1.228 292 I HN 0.699 nan 8.210 nan 0.000 0.436 293 G N 4.521 113.247 108.800 -0.123 0.000 2.529 293 G HA2 0.133 4.098 3.960 0.010 0.000 0.220 293 G HA3 0.133 4.098 3.960 0.010 0.000 0.220 293 G C 1.182 176.052 174.900 -0.051 0.000 1.976 293 G CA -0.111 44.944 45.100 -0.075 0.000 0.789 293 G HN 0.491 nan 8.290 nan 0.000 0.695 294 R N 0.673 121.150 120.500 -0.037 0.000 2.105 294 R HA -0.037 4.309 4.340 0.010 0.000 0.239 294 R C 2.797 179.116 176.300 0.031 0.000 1.135 294 R CA 1.239 57.341 56.100 0.002 0.000 0.967 294 R CB -0.390 29.916 30.300 0.011 0.000 0.861 294 R HN 0.344 nan 8.270 nan 0.000 0.442 295 A N 0.696 123.521 122.820 0.009 0.000 2.024 295 A HA -0.159 4.167 4.320 0.010 0.000 0.220 295 A C 2.003 179.670 177.584 0.137 0.000 1.164 295 A CA 1.341 53.424 52.037 0.077 0.000 0.643 295 A CB -0.335 18.687 19.000 0.037 0.000 0.806 295 A HN 0.233 nan 8.150 nan 0.000 0.451 296 I N -1.071 119.537 120.570 0.063 0.000 2.512 296 I HA -0.104 4.072 4.170 0.010 0.000 0.247 296 I C 2.721 178.891 176.117 0.088 0.000 1.094 296 I CA 1.452 62.807 61.300 0.092 0.000 1.427 296 I CB -0.356 37.669 38.000 0.040 0.000 1.149 296 I HN 0.440 nan 8.210 nan 0.000 0.438 297 T N -1.567 113.033 114.554 0.078 0.000 2.951 297 T HA -0.052 4.304 4.350 0.010 0.000 0.268 297 T C 1.610 176.438 174.700 0.214 0.000 1.073 297 T CA 0.811 62.994 62.100 0.139 0.000 1.134 297 T CB -0.235 68.722 68.868 0.149 0.000 0.884 297 T HN 0.202 nan 8.240 nan 0.000 0.479 298 K N 1.167 121.650 120.400 0.139 0.000 2.444 298 K HA 0.180 4.506 4.320 0.010 0.000 0.193 298 K C 0.692 177.361 176.600 0.114 0.000 1.024 298 K CA -0.283 56.077 56.287 0.121 0.000 1.077 298 K CB 0.086 32.633 32.500 0.079 0.000 0.833 298 K HN 0.312 nan 8.250 nan 0.000 0.517 299 N N 1.874 120.648 118.700 0.123 0.000 2.488 299 N HA 0.043 4.789 4.740 0.010 0.000 0.274 299 N C -1.869 173.690 175.510 0.081 0.000 1.111 299 N CA -1.557 51.561 53.050 0.113 0.000 0.974 299 N CB 1.306 39.876 38.487 0.138 0.000 1.089 299 N HN -0.149 nan 8.380 nan 0.000 0.465 300 P HA -0.126 nan 4.420 nan 0.000 0.220 300 P C -0.552 176.393 177.300 -0.592 0.000 1.144 300 P CA 1.487 64.433 63.100 -0.256 0.000 0.800 300 P CB -0.015 31.497 31.700 -0.312 0.000 0.772 301 Y N -1.281 119.111 120.300 0.154 0.000 2.584 301 Y HA 0.299 4.855 4.550 0.010 0.000 0.358 301 Y C -1.607 174.352 175.900 0.098 0.000 1.028 301 Y CA -2.266 55.915 58.100 0.135 0.000 1.148 301 Y CB 0.884 39.404 38.460 0.100 0.000 1.126 301 Y HN -0.031 nan 8.280 nan 0.000 0.658 302 P HA -0.229 nan 4.420 nan 0.000 0.218 302 P C 1.568 178.919 177.300 0.085 0.000 1.149 302 P CA 1.326 64.468 63.100 0.069 0.000 0.817 302 P CB 0.463 32.124 31.700 -0.064 0.000 0.785 303 Q N 0.474 120.338 119.800 0.105 0.000 2.061 303 Q HA -0.189 4.157 4.340 0.010 0.000 0.204 303 Q C 2.020 178.098 176.000 0.130 0.000 0.984 303 Q CA 1.742 57.636 55.803 0.153 0.000 0.846 303 Q CB -0.186 28.652 28.738 0.167 0.000 0.902 303 Q HN 0.181 nan 8.270 nan 0.000 0.421 304 K N -0.226 120.249 120.400 0.125 0.000 2.062 304 K HA -0.065 4.261 4.320 0.010 0.000 0.205 304 K C 2.155 178.761 176.600 0.010 0.000 1.051 304 K CA 0.857 57.177 56.287 0.055 0.000 0.941 304 K CB -0.179 32.361 32.500 0.068 0.000 0.719 304 K HN 0.235 nan 8.250 nan 0.000 0.440 305 A N 2.007 124.872 122.820 0.075 0.000 1.892 305 A HA -0.217 4.109 4.320 0.010 0.000 0.218 305 A C 2.450 180.097 177.584 0.105 0.000 1.188 305 A CA 2.220 54.310 52.037 0.088 0.000 0.631 305 A CB -0.848 18.252 19.000 0.166 0.000 0.822 305 A HN 0.351 nan 8.150 nan 0.000 0.447 306 A N -0.993 121.872 122.820 0.076 0.000 1.883 306 A HA -0.267 4.059 4.320 0.010 0.000 0.217 306 A C 2.231 179.653 177.584 -0.269 0.000 1.186 306 A CA 2.001 54.052 52.037 0.024 0.000 0.624 306 A CB -0.691 18.359 19.000 0.084 0.000 0.822 306 A HN 0.693 nan 8.150 nan 0.000 0.444 307 Q N -1.009 118.444 119.800 -0.578 0.000 2.135 307 Q HA -0.199 4.147 4.340 0.010 0.000 0.204 307 Q C 2.068 177.882 176.000 -0.310 0.000 0.981 307 Q CA 1.898 57.162 55.803 -0.897 0.000 0.856 307 Q CB -0.204 28.177 28.738 -0.594 0.000 0.902 307 Q HN 0.733 nan 8.270 nan 0.000 0.425 308 M N -0.917 118.562 119.600 -0.203 0.000 2.067 308 M HA -0.191 4.295 4.480 0.010 0.000 0.260 308 M C 1.767 177.951 176.300 -0.194 0.000 1.069 308 M CA 1.563 56.742 55.300 -0.201 0.000 1.117 308 M CB -0.351 32.085 32.600 -0.274 0.000 1.334 308 M HN 0.221 nan 8.290 nan 0.000 0.407 309 Y N -1.133 119.141 120.300 -0.043 0.000 2.224 309 Y HA -0.278 4.278 4.550 0.010 0.000 0.289 309 Y C 2.365 178.272 175.900 0.011 0.000 1.146 309 Y CA 1.712 59.803 58.100 -0.014 0.000 1.182 309 Y CB -0.969 37.487 38.460 -0.007 0.000 0.983 309 Y HN 0.232 nan 8.280 nan 0.000 0.524 310 Y N 1.261 121.561 120.300 0.000 0.000 2.097 310 Y HA -0.305 4.251 4.550 0.010 0.000 0.282 310 Y C 2.037 177.919 175.900 -0.030 0.000 1.152 310 Y CA 2.088 60.174 58.100 -0.024 0.000 1.136 310 Y CB -0.474 37.916 38.460 -0.116 0.000 0.975 310 Y HN 0.077 nan 8.280 nan 0.000 0.498 311 D N -0.179 120.240 120.400 0.031 0.000 2.117 311 D HA -0.208 4.438 4.640 0.010 0.000 0.197 311 D C 2.133 178.379 176.300 -0.091 0.000 0.987 311 D CA 1.509 55.471 54.000 -0.063 0.000 0.829 311 D CB -0.477 40.318 40.800 -0.008 0.000 0.961 311 D HN 0.554 nan 8.370 nan 0.000 0.460 312 Q N 0.118 119.882 119.800 -0.060 0.000 2.050 312 Q HA -0.113 4.232 4.340 0.010 0.000 0.202 312 Q C 2.401 178.378 176.000 -0.038 0.000 0.980 312 Q CA 0.883 56.660 55.803 -0.043 0.000 0.840 312 Q CB -0.094 28.625 28.738 -0.032 0.000 0.898 312 Q HN 0.261 nan 8.270 nan 0.000 0.424 313 I N 1.292 121.846 120.570 -0.027 0.000 2.151 313 I HA -0.342 3.834 4.170 0.010 0.000 0.243 313 I C 1.804 177.828 176.117 -0.154 0.000 1.080 313 I CA 1.214 62.477 61.300 -0.061 0.000 1.339 313 I CB -0.341 37.636 38.000 -0.037 0.000 1.039 313 I HN 0.278 nan 8.210 nan 0.000 0.409 314 N N 0.919 119.478 118.700 -0.234 0.000 2.244 314 N HA -0.103 4.643 4.740 0.010 0.000 0.183 314 N C 1.817 177.209 175.510 -0.197 0.000 1.016 314 N CA 1.420 54.295 53.050 -0.291 0.000 0.866 314 N CB -0.427 37.811 38.487 -0.414 0.000 0.980 314 N HN 0.372 nan 8.380 nan 0.000 0.430 315 A N 0.875 123.611 122.820 -0.141 0.000 1.902 315 A HA -0.048 4.277 4.320 0.010 0.000 0.217 315 A C 2.248 179.776 177.584 -0.094 0.000 1.181 315 A CA 0.928 52.907 52.037 -0.096 0.000 0.623 315 A CB -0.598 18.364 19.000 -0.062 0.000 0.818 315 A HN 0.217 nan 8.150 nan 0.000 0.443 316 I N -0.360 120.152 120.570 -0.097 0.000 2.353 316 I HA -0.211 3.965 4.170 0.010 0.000 0.248 316 I C 2.314 178.321 176.117 -0.184 0.000 1.119 316 I CA 0.756 61.980 61.300 -0.126 0.000 1.417 316 I CB -0.311 37.614 38.000 -0.125 0.000 1.078 316 I HN 0.276 nan 8.210 nan 0.000 0.421 317 L N 0.717 121.832 121.223 -0.180 0.000 2.013 317 L HA -0.288 4.058 4.340 0.010 0.000 0.212 317 L C 2.677 179.437 176.870 -0.184 0.000 1.073 317 L CA 1.626 56.351 54.840 -0.191 0.000 0.753 317 L CB -0.691 41.156 42.059 -0.353 0.000 0.890 317 L HN 0.255 nan 8.230 nan 0.000 0.432 318 K N 0.009 120.313 120.400 -0.160 0.000 2.063 318 K HA -0.247 4.079 4.320 0.010 0.000 0.208 318 K C 2.121 178.646 176.600 -0.126 0.000 1.048 318 K CA 1.681 57.898 56.287 -0.117 0.000 0.928 318 K CB -0.029 32.417 32.500 -0.091 0.000 0.713 318 K HN 0.414 nan 8.250 nan 0.000 0.442 319 Q N -0.120 119.595 119.800 -0.140 0.000 2.119 319 Q HA -0.135 4.211 4.340 0.010 0.000 0.201 319 Q C 1.734 177.606 176.000 -0.213 0.000 0.972 319 Q CA 1.678 57.401 55.803 -0.134 0.000 0.847 319 Q CB -0.079 28.603 28.738 -0.093 0.000 0.903 319 Q HN 0.401 nan 8.270 nan 0.000 0.433 320 N N 0.295 118.782 118.700 -0.356 0.000 2.270 320 N HA -0.091 4.655 4.740 0.010 0.000 0.181 320 N C 1.593 176.773 175.510 -0.549 0.000 1.016 320 N CA 0.838 53.514 53.050 -0.622 0.000 0.870 320 N CB 0.016 37.783 38.487 -1.200 0.000 0.979 320 N HN 0.169 nan 8.380 nan 0.000 0.431 321 M N 0.656 120.064 119.600 -0.320 0.000 2.254 321 M HA -0.015 4.471 4.480 0.010 0.000 0.265 321 M C 0.309 176.565 176.300 -0.074 0.000 1.066 321 M CA 1.524 56.771 55.300 -0.089 0.000 1.123 321 M CB 0.324 32.932 32.600 0.013 0.000 1.388 321 M HN -0.010 nan 8.290 nan 0.000 0.425 322 E N 0.536 120.679 120.200 -0.095 0.000 2.311 322 E HA 0.213 4.569 4.350 0.010 0.000 0.198 322 E C -0.675 175.879 176.600 -0.076 0.000 1.115 322 E CA -0.430 55.930 56.400 -0.066 0.000 1.140 322 E CB 0.302 29.970 29.700 -0.053 0.000 1.204 322 E HN 0.308 nan 8.360 nan 0.000 0.446 323 S N 0.000 115.638 115.700 -0.103 0.000 2.498 323 S HA 0.000 4.476 4.470 0.010 0.000 0.327 323 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 323 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 323 S HN 0.000 nan 8.310 nan 0.000 0.517