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 2jap_1_B DATA FIRST_RESID 3 DATA SEQUENCE SALQGKVALI TGASSGIGEA TARALAAEGA AVAIAARRVE KLRALGDELT DATA SEQUENCE AAGAKVHVLE LDVADRQGVD AAVASTVEAL GGLDILVNNA GIMLLGPVED DATA SEQUENCE ADTTDWTRMI DTNLLGLMYM TRAALPHLLR SKGTVVQMSS IAGRVNVRNA DATA SEQUENCE AVYQATKFGV NAFSETLRQE VTERGVRVVV IEPGTTDTEL RGHITHTATK DATA SEQUENCE EMYEQRISQI RKLQAQDIAE AVRYAVTAPH HATVHEIFIR PTDQV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.012 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.207 63.200 0.011 0.000 0.593 4 A N 1.732 124.560 122.820 0.014 0.000 2.168 4 A HA 0.369 4.689 4.320 0.001 0.000 0.215 4 A C 1.298 178.887 177.584 0.009 0.000 1.152 4 A CA 0.737 52.781 52.037 0.012 0.000 0.716 4 A CB -0.328 18.680 19.000 0.013 0.000 0.794 4 A HN 0.836 nan 8.150 nan 0.000 0.465 5 L N -0.536 120.692 121.223 0.009 0.000 3.014 5 L HA 0.173 4.514 4.340 0.001 0.000 0.263 5 L C 0.419 177.293 176.870 0.007 0.000 1.207 5 L CA -0.485 54.360 54.840 0.008 0.000 1.017 5 L CB 0.037 42.102 42.059 0.009 0.000 1.360 5 L HN 0.318 nan 8.230 nan 0.000 0.560 6 Q N 1.331 121.135 119.800 0.007 0.000 2.283 6 Q HA 0.173 4.513 4.340 0.001 0.000 0.301 6 Q C 1.326 177.328 176.000 0.003 0.000 1.063 6 Q CA 1.552 57.358 55.803 0.006 0.000 0.952 6 Q CB 0.573 29.314 28.738 0.006 0.000 1.166 6 Q HN 0.424 nan 8.270 nan 0.000 0.381 7 G N 2.765 111.566 108.800 0.002 0.000 2.184 7 G HA2 -0.240 3.720 3.960 0.001 0.000 0.264 7 G HA3 -0.240 3.720 3.960 0.001 0.000 0.264 7 G C -0.228 174.671 174.900 -0.002 0.000 0.975 7 G CA 0.373 45.472 45.100 -0.001 0.000 0.642 7 G HN 0.520 nan 8.290 nan 0.000 0.536 8 K N 0.016 120.416 120.400 0.001 0.000 2.098 8 K HA 0.682 5.002 4.320 0.001 0.000 0.261 8 K C -0.005 176.595 176.600 0.000 0.000 0.987 8 K CA -0.623 55.665 56.287 0.001 0.000 0.916 8 K CB 2.290 34.794 32.500 0.005 0.000 1.039 8 K HN 0.562 nan 8.250 nan 0.000 0.455 9 V N 0.558 120.471 119.914 -0.002 0.000 2.448 9 V HA 0.697 4.817 4.120 0.001 0.000 0.295 9 V C -1.086 175.010 176.094 0.002 0.000 1.025 9 V CA -0.554 61.743 62.300 -0.005 0.000 0.859 9 V CB 1.271 33.080 31.823 -0.023 0.000 0.988 9 V HN 0.804 nan 8.190 nan 0.000 0.431 10 A N 6.779 129.604 122.820 0.009 0.000 2.318 10 A HA 0.827 5.147 4.320 0.001 0.000 0.324 10 A C -1.101 176.495 177.584 0.021 0.000 1.170 10 A CA -0.643 51.403 52.037 0.016 0.000 0.810 10 A CB 1.445 20.456 19.000 0.018 0.000 1.198 10 A HN 1.337 nan 8.150 nan 0.000 0.484 11 L N 3.521 124.758 121.223 0.023 0.000 2.287 11 L HA 0.753 5.093 4.340 0.001 0.000 0.287 11 L C -1.328 175.562 176.870 0.034 0.000 1.022 11 L CA -0.416 54.443 54.840 0.031 0.000 0.814 11 L CB 0.704 42.780 42.059 0.028 0.000 1.217 11 L HN 0.502 nan 8.230 nan 0.000 0.420 12 I N 4.372 124.962 120.570 0.035 0.000 2.382 12 I HA 0.433 4.604 4.170 0.001 0.000 0.286 12 I C 0.455 176.591 176.117 0.032 0.000 1.002 12 I CA -0.218 61.101 61.300 0.032 0.000 1.135 12 I CB 1.876 39.894 38.000 0.029 0.000 1.288 12 I HN 0.738 nan 8.210 nan 0.000 0.448 13 T N 1.688 116.262 114.554 0.032 0.000 2.913 13 T HA 0.575 4.925 4.350 0.001 0.000 0.287 13 T C 0.949 175.665 174.700 0.027 0.000 1.008 13 T CA -0.094 62.024 62.100 0.030 0.000 1.067 13 T CB 1.394 70.281 68.868 0.032 0.000 0.996 13 T HN 1.220 nan 8.240 nan 0.000 0.513 14 G N 0.643 109.457 108.800 0.023 0.000 2.272 14 G HA2 -0.023 3.937 3.960 0.001 0.000 0.280 14 G HA3 -0.023 3.937 3.960 0.001 0.000 0.280 14 G C 0.679 175.594 174.900 0.026 0.000 1.067 14 G CA -0.002 45.112 45.100 0.023 0.000 0.902 14 G HN 1.499 nan 8.290 nan 0.000 0.500 15 A N -0.227 122.607 122.820 0.023 0.000 2.275 15 A HA 0.486 4.807 4.320 0.001 0.000 0.212 15 A C 2.343 179.940 177.584 0.022 0.000 1.201 15 A CA 1.626 53.677 52.037 0.023 0.000 0.843 15 A CB -0.225 18.787 19.000 0.021 0.000 0.873 15 A HN 1.578 nan 8.150 nan 0.000 0.492 16 S N -0.191 115.522 115.700 0.022 0.000 2.522 16 S HA 0.146 4.616 4.470 0.001 0.000 0.227 16 S C 0.795 175.413 174.600 0.029 0.000 0.986 16 S CA 0.592 58.805 58.200 0.022 0.000 0.929 16 S CB -0.509 62.704 63.200 0.021 0.000 0.769 16 S HN 1.087 nan 8.310 nan 0.000 0.529 17 S N -1.499 114.222 115.700 0.035 0.000 2.661 17 S HA 0.711 5.181 4.470 0.001 0.000 0.268 17 S C 0.476 175.102 174.600 0.043 0.000 1.162 17 S CA -0.411 57.813 58.200 0.041 0.000 0.817 17 S CB 0.677 63.909 63.200 0.053 0.000 1.141 17 S HN 1.492 nan 8.310 nan 0.000 0.477 18 G N 1.210 110.036 108.800 0.044 0.000 2.596 18 G HA2 -0.287 3.673 3.960 0.001 0.000 0.295 18 G HA3 -0.287 3.673 3.960 0.001 0.000 0.295 18 G C 0.709 175.635 174.900 0.043 0.000 1.240 18 G CA 0.486 45.614 45.100 0.047 0.000 0.985 18 G HN 1.287 nan 8.290 nan 0.000 0.555 19 I N 1.679 122.277 120.570 0.047 0.000 2.226 19 I HA -0.065 4.105 4.170 0.001 0.000 0.245 19 I C 3.088 179.228 176.117 0.038 0.000 1.100 19 I CA 1.935 63.261 61.300 0.044 0.000 1.374 19 I CB -0.704 37.326 38.000 0.049 0.000 1.057 19 I HN 0.630 nan 8.210 nan 0.000 0.413 20 G N 0.124 108.947 108.800 0.038 0.000 2.422 20 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 20 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 20 G C 1.541 176.459 174.900 0.030 0.000 1.146 20 G CA 0.852 45.972 45.100 0.033 0.000 0.769 20 G HN 0.494 nan 8.290 nan 0.000 0.547 21 E N 0.541 120.759 120.200 0.030 0.000 2.047 21 E HA -0.026 4.324 4.350 0.001 0.000 0.191 21 E C 2.731 179.347 176.600 0.025 0.000 0.987 21 E CA 1.051 57.467 56.400 0.026 0.000 0.799 21 E CB -0.280 29.435 29.700 0.026 0.000 0.752 21 E HN 0.309 nan 8.360 nan 0.000 0.449 22 A N 0.349 123.186 122.820 0.028 0.000 1.933 22 A HA -0.146 4.175 4.320 0.001 0.000 0.218 22 A C 2.381 179.982 177.584 0.027 0.000 1.175 22 A CA 1.976 54.029 52.037 0.027 0.000 0.628 22 A CB -0.904 18.113 19.000 0.029 0.000 0.814 22 A HN 0.372 nan 8.150 nan 0.000 0.444 23 T N 0.345 114.916 114.554 0.029 0.000 2.777 23 T HA 0.009 4.359 4.350 0.001 0.000 0.266 23 T C 2.240 176.955 174.700 0.026 0.000 1.040 23 T CA 1.476 63.593 62.100 0.029 0.000 1.141 23 T CB -0.461 68.425 68.868 0.030 0.000 0.868 23 T HN 0.588 nan 8.240 nan 0.000 0.444 24 A N 2.065 124.901 122.820 0.025 0.000 1.908 24 A HA -0.153 4.167 4.320 0.001 0.000 0.218 24 A C 2.403 180.001 177.584 0.022 0.000 1.181 24 A CA 1.376 53.427 52.037 0.024 0.000 0.627 24 A CB -0.494 18.520 19.000 0.023 0.000 0.818 24 A HN 0.402 nan 8.150 nan 0.000 0.445 25 R N -0.609 119.904 120.500 0.022 0.000 2.073 25 R HA -0.099 4.241 4.340 0.001 0.000 0.234 25 R C 2.518 178.830 176.300 0.020 0.000 1.134 25 R CA 1.289 57.401 56.100 0.020 0.000 0.952 25 R CB -0.535 29.776 30.300 0.019 0.000 0.850 25 R HN 0.520 nan 8.270 nan 0.000 0.433 26 A N 1.449 124.283 122.820 0.023 0.000 1.873 26 A HA -0.100 4.221 4.320 0.001 0.000 0.215 26 A C 2.247 179.845 177.584 0.023 0.000 1.186 26 A CA 1.092 53.143 52.037 0.024 0.000 0.616 26 A CB -0.513 18.505 19.000 0.028 0.000 0.823 26 A HN 0.152 nan 8.150 nan 0.000 0.442 27 L N -0.872 120.364 121.223 0.022 0.000 2.093 27 L HA -0.153 4.188 4.340 0.001 0.000 0.208 27 L C 3.082 179.962 176.870 0.018 0.000 1.085 27 L CA 0.991 55.843 54.840 0.020 0.000 0.755 27 L CB -0.699 41.371 42.059 0.019 0.000 0.904 27 L HN 0.436 nan 8.230 nan 0.000 0.435 28 A N 0.416 123.247 122.820 0.018 0.000 1.902 28 A HA -0.166 4.154 4.320 0.001 0.000 0.217 28 A C 2.538 180.132 177.584 0.016 0.000 1.181 28 A CA 1.723 53.770 52.037 0.017 0.000 0.623 28 A CB -0.637 18.374 19.000 0.018 0.000 0.818 28 A HN 0.396 nan 8.150 nan 0.000 0.443 29 A N -0.695 122.135 122.820 0.017 0.000 2.019 29 A HA -0.103 4.218 4.320 0.001 0.000 0.219 29 A C 1.734 179.328 177.584 0.016 0.000 1.164 29 A CA 1.506 53.553 52.037 0.016 0.000 0.644 29 A CB -0.280 18.730 19.000 0.017 0.000 0.805 29 A HN 0.428 nan 8.150 nan 0.000 0.449 30 E N -1.273 118.937 120.200 0.017 0.000 2.502 30 E HA 0.172 4.523 4.350 0.001 0.000 0.194 30 E C 1.210 177.818 176.600 0.013 0.000 1.062 30 E CA 0.671 57.080 56.400 0.016 0.000 0.867 30 E CB -0.057 29.653 29.700 0.017 0.000 0.888 30 E HN 0.782 nan 8.360 nan 0.000 0.510 31 G N 0.854 109.661 108.800 0.013 0.000 2.176 31 G HA2 -0.264 3.696 3.960 0.001 0.000 0.232 31 G HA3 -0.264 3.696 3.960 0.001 0.000 0.232 31 G C 0.486 175.393 174.900 0.010 0.000 0.986 31 G CA 0.084 45.190 45.100 0.011 0.000 0.643 31 G HN 0.476 nan 8.290 nan 0.000 0.522 32 A N 0.242 123.068 122.820 0.011 0.000 2.388 32 A HA 0.834 5.154 4.320 0.001 0.000 0.257 32 A C 0.932 178.523 177.584 0.012 0.000 1.095 32 A CA 0.909 52.953 52.037 0.011 0.000 0.791 32 A CB 0.580 19.587 19.000 0.012 0.000 1.029 32 A HN 2.070 nan 8.150 nan 0.000 0.489 33 A N 1.633 124.459 122.820 0.010 0.000 2.440 33 A HA 0.509 4.829 4.320 0.001 0.000 0.251 33 A C 0.249 177.844 177.584 0.019 0.000 1.089 33 A CA 0.207 52.252 52.037 0.013 0.000 0.779 33 A CB -0.228 18.775 19.000 0.005 0.000 1.022 33 A HN 2.044 nan 8.150 nan 0.000 0.492 34 V N 0.338 120.270 119.914 0.030 0.000 2.444 34 V HA 0.806 4.926 4.120 0.001 0.000 0.294 34 V C 0.135 176.266 176.094 0.061 0.000 1.022 34 V CA -0.421 61.901 62.300 0.037 0.000 0.850 34 V CB 0.916 32.757 31.823 0.031 0.000 0.992 34 V HN 1.409 nan 8.190 nan 0.000 0.426 35 A N 7.073 129.934 122.820 0.069 0.000 2.252 35 A HA 0.822 5.143 4.320 0.001 0.000 0.309 35 A C -0.026 177.598 177.584 0.067 0.000 1.285 35 A CA -0.614 51.491 52.037 0.114 0.000 0.900 35 A CB 0.115 19.201 19.000 0.143 0.000 1.157 35 A HN 1.449 nan 8.150 nan 0.000 0.536 36 I N 0.701 121.297 120.570 0.043 0.000 2.339 36 I HA 0.778 4.948 4.170 0.001 0.000 0.290 36 I C 0.047 176.169 176.117 0.007 0.000 0.994 36 I CA -0.635 60.677 61.300 0.021 0.000 1.191 36 I CB 1.796 39.804 38.000 0.013 0.000 1.343 36 I HN 0.500 nan 8.210 nan 0.000 0.458 37 A N 5.020 127.849 122.820 0.015 0.000 2.355 37 A HA 1.023 5.343 4.320 0.001 0.000 0.317 37 A C -0.299 177.291 177.584 0.010 0.000 1.094 37 A CA -0.062 51.981 52.037 0.011 0.000 0.764 37 A CB 1.484 20.498 19.000 0.024 0.000 1.230 37 A HN 1.412 nan 8.150 nan 0.000 0.448 38 A N 1.644 124.466 122.820 0.004 0.000 2.410 38 A HA 0.638 4.959 4.320 0.001 0.000 0.300 38 A C 0.188 177.772 177.584 0.000 0.000 1.077 38 A CA -0.416 51.624 52.037 0.005 0.000 0.610 38 A CB 0.137 19.142 19.000 0.008 0.000 1.371 38 A HN 0.708 nan 8.150 nan 0.000 0.510 39 R N -0.472 120.028 120.500 0.001 0.000 2.112 39 R HA 0.121 4.461 4.340 0.001 0.000 0.216 39 R C 0.262 176.563 176.300 0.001 0.000 1.080 39 R CA 0.580 56.680 56.100 -0.000 0.000 0.996 39 R CB -0.016 30.283 30.300 -0.001 0.000 0.902 39 R HN 0.555 nan 8.270 nan 0.000 0.449 40 R N 2.108 122.611 120.500 0.006 0.000 2.609 40 R HA 0.021 4.361 4.340 0.001 0.000 0.271 40 R C 1.328 177.629 176.300 0.002 0.000 1.403 40 R CA -0.251 55.854 56.100 0.008 0.000 1.138 40 R CB 0.462 30.773 30.300 0.018 0.000 1.142 40 R HN 0.125 nan 8.270 nan 0.000 0.559 41 V N 0.297 120.209 119.914 -0.004 0.000 2.392 41 V HA -0.299 3.821 4.120 0.001 0.000 0.249 41 V C 2.405 178.493 176.094 -0.009 0.000 1.059 41 V CA 1.873 64.166 62.300 -0.012 0.000 1.051 41 V CB -0.523 31.291 31.823 -0.016 0.000 0.658 41 V HN 0.672 nan 8.190 nan 0.000 0.455 42 E N 2.055 122.253 120.200 -0.004 0.000 2.085 42 E HA -0.319 4.032 4.350 0.001 0.000 0.194 42 E C 2.060 178.661 176.600 0.000 0.000 0.994 42 E CA 2.108 58.507 56.400 -0.002 0.000 0.801 42 E CB -0.523 29.178 29.700 0.002 0.000 0.743 42 E HN 0.665 nan 8.360 nan 0.000 0.453 43 K N 0.277 120.680 120.400 0.004 0.000 2.103 43 K HA 0.045 4.365 4.320 0.001 0.000 0.204 43 K C 2.526 179.128 176.600 0.004 0.000 1.052 43 K CA 0.952 57.243 56.287 0.007 0.000 0.945 43 K CB -0.098 32.411 32.500 0.014 0.000 0.722 43 K HN 0.138 nan 8.250 nan 0.000 0.443 44 L N 0.534 121.756 121.223 -0.001 0.000 2.046 44 L HA -0.189 4.151 4.340 0.001 0.000 0.208 44 L C 2.508 179.372 176.870 -0.011 0.000 1.077 44 L CA 1.269 56.105 54.840 -0.007 0.000 0.747 44 L CB -0.339 41.710 42.059 -0.016 0.000 0.896 44 L HN 0.143 nan 8.230 nan 0.000 0.432 45 R N -0.158 120.334 120.500 -0.013 0.000 2.081 45 R HA -0.141 4.199 4.340 0.001 0.000 0.235 45 R C 2.412 178.708 176.300 -0.006 0.000 1.131 45 R CA 1.367 57.459 56.100 -0.014 0.000 0.960 45 R CB -0.518 29.773 30.300 -0.014 0.000 0.856 45 R HN 0.363 nan 8.270 nan 0.000 0.436 46 A N 1.329 124.148 122.820 -0.002 0.000 1.902 46 A HA -0.168 4.153 4.320 0.001 0.000 0.217 46 A C 2.103 179.689 177.584 0.003 0.000 1.181 46 A CA 1.103 53.141 52.037 0.001 0.000 0.623 46 A CB -0.468 18.534 19.000 0.004 0.000 0.818 46 A HN 0.224 nan 8.150 nan 0.000 0.443 47 L N 0.097 121.323 121.223 0.004 0.000 2.056 47 L HA 0.012 4.352 4.340 0.001 0.000 0.207 47 L C 2.416 179.290 176.870 0.006 0.000 1.078 47 L CA 2.305 57.149 54.840 0.007 0.000 0.749 47 L CB -1.128 40.937 42.059 0.009 0.000 0.901 47 L HN 0.302 nan 8.230 nan 0.000 0.433 48 G N -1.075 107.725 108.800 0.001 0.000 2.440 48 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 48 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 48 G C 1.235 176.137 174.900 0.003 0.000 1.154 48 G CA 0.933 46.034 45.100 0.001 0.000 0.767 48 G HN 0.432 nan 8.290 nan 0.000 0.552 49 D N 0.157 120.558 120.400 0.002 0.000 2.097 49 D HA -0.085 4.556 4.640 0.001 0.000 0.195 49 D C 2.193 178.496 176.300 0.005 0.000 0.989 49 D CA 1.149 55.151 54.000 0.003 0.000 0.827 49 D CB -0.332 40.469 40.800 0.002 0.000 0.966 49 D HN 0.531 nan 8.370 nan 0.000 0.456 50 E N 0.261 120.465 120.200 0.006 0.000 2.051 50 E HA -0.137 4.213 4.350 0.001 0.000 0.192 50 E C 2.268 178.874 176.600 0.009 0.000 0.991 50 E CA 0.589 56.993 56.400 0.007 0.000 0.799 50 E CB -0.069 29.635 29.700 0.008 0.000 0.748 50 E HN 0.206 nan 8.360 nan 0.000 0.449 51 L N 0.266 121.495 121.223 0.010 0.000 2.056 51 L HA -0.155 4.185 4.340 0.001 0.000 0.207 51 L C 2.660 179.537 176.870 0.012 0.000 1.078 51 L CA 1.545 56.392 54.840 0.012 0.000 0.749 51 L CB -0.563 41.504 42.059 0.014 0.000 0.901 51 L HN 0.216 nan 8.230 nan 0.000 0.433 52 T N -0.024 114.537 114.554 0.011 0.000 2.788 52 T HA -0.145 4.205 4.350 0.001 0.000 0.268 52 T C 1.944 176.649 174.700 0.010 0.000 1.044 52 T CA 1.261 63.368 62.100 0.012 0.000 1.139 52 T CB -0.187 68.687 68.868 0.011 0.000 0.867 52 T HN 0.440 nan 8.240 nan 0.000 0.454 53 A N 1.090 123.915 122.820 0.008 0.000 2.015 53 A HA 0.310 4.631 4.320 0.001 0.000 0.219 53 A C 2.321 179.909 177.584 0.008 0.000 1.163 53 A CA 1.377 53.418 52.037 0.007 0.000 0.646 53 A CB -0.588 18.416 19.000 0.007 0.000 0.806 53 A HN 0.489 nan 8.150 nan 0.000 0.448 54 A N -1.871 120.955 122.820 0.009 0.000 2.278 54 A HA 0.441 4.761 4.320 0.001 0.000 0.212 54 A C 1.614 179.203 177.584 0.009 0.000 1.213 54 A CA 1.058 53.100 52.037 0.009 0.000 0.840 54 A CB -0.785 18.221 19.000 0.010 0.000 0.866 54 A HN 1.780 nan 8.150 nan 0.000 0.489 55 G N -2.121 106.685 108.800 0.010 0.000 2.157 55 G HA2 0.121 4.081 3.960 0.001 0.000 0.239 55 G HA3 0.121 4.081 3.960 0.001 0.000 0.239 55 G C 0.388 175.295 174.900 0.011 0.000 0.982 55 G CA 0.198 45.304 45.100 0.010 0.000 0.650 55 G HN 1.516 nan 8.290 nan 0.000 0.527 56 A N -0.180 122.648 122.820 0.012 0.000 2.286 56 A HA 0.733 5.053 4.320 0.001 0.000 0.286 56 A C 0.454 178.048 177.584 0.017 0.000 1.097 56 A CA 0.051 52.097 52.037 0.015 0.000 0.821 56 A CB 0.692 19.702 19.000 0.016 0.000 1.076 56 A HN 0.403 nan 8.150 nan 0.000 0.490 57 K N 1.220 121.631 120.400 0.019 0.000 2.248 57 K HA 0.531 4.852 4.320 0.001 0.000 0.281 57 K C -1.446 175.175 176.600 0.035 0.000 1.054 57 K CA -0.186 56.115 56.287 0.024 0.000 0.903 57 K CB 0.735 33.245 32.500 0.018 0.000 1.077 57 K HN 0.433 nan 8.250 nan 0.000 0.474 58 V N 3.689 123.630 119.914 0.046 0.000 2.656 58 V HA 0.227 4.348 4.120 0.001 0.000 0.307 58 V C -1.109 175.047 176.094 0.102 0.000 1.051 58 V CA -0.945 61.389 62.300 0.057 0.000 0.893 58 V CB 1.509 33.350 31.823 0.031 0.000 0.999 58 V HN 0.768 nan 8.190 nan 0.000 0.426 59 H N 2.865 121.933 119.070 -0.003 0.000 2.800 59 H HA 0.643 5.199 4.556 0.001 0.000 0.322 59 H C -1.034 174.292 175.328 -0.003 0.000 0.979 59 H CA -0.389 55.656 56.048 -0.005 0.000 1.277 59 H CB 1.599 31.355 29.762 -0.010 0.000 1.484 59 H HN 0.424 nan 8.280 nan 0.000 0.512 60 V N 7.284 126.994 119.914 -0.340 0.000 2.461 60 V HA 0.196 4.316 4.120 0.001 0.000 0.275 60 V C 0.043 175.938 176.094 -0.332 0.000 1.047 60 V CA -0.422 61.734 62.300 -0.240 0.000 0.955 60 V CB 0.842 32.579 31.823 -0.143 0.000 0.988 60 V HN 0.667 nan 8.190 nan 0.000 0.471 61 L N 4.543 125.665 121.223 -0.169 0.000 2.342 61 L HA 0.461 4.802 4.340 0.001 0.000 0.276 61 L C 0.238 177.076 176.870 -0.053 0.000 0.997 61 L CA -0.281 54.495 54.840 -0.107 0.000 0.838 61 L CB 1.799 43.844 42.059 -0.023 0.000 1.224 61 L HN 0.676 nan 8.230 nan 0.000 0.416 62 E N 4.429 124.600 120.200 -0.048 0.000 2.217 62 E HA 0.339 4.689 4.350 0.001 0.000 0.279 62 E C -1.405 175.189 176.600 -0.011 0.000 1.068 62 E CA -0.388 55.997 56.400 -0.025 0.000 0.882 62 E CB 0.883 30.569 29.700 -0.024 0.000 1.039 62 E HN 0.354 nan 8.360 nan 0.000 0.418 63 L N 5.055 126.277 121.223 -0.003 0.000 2.493 63 L HA 0.345 4.685 4.340 0.001 0.000 0.265 63 L C -1.667 175.209 176.870 0.010 0.000 0.954 63 L CA -0.615 54.228 54.840 0.006 0.000 0.844 63 L CB 2.108 44.175 42.059 0.014 0.000 1.302 63 L HN 0.432 nan 8.230 nan 0.000 0.405 64 D N 3.199 123.606 120.400 0.012 0.000 2.329 64 D HA 0.217 4.858 4.640 0.001 0.000 0.232 64 D C 1.151 177.472 176.300 0.034 0.000 1.088 64 D CA -0.071 53.940 54.000 0.018 0.000 0.835 64 D CB 1.914 42.723 40.800 0.016 0.000 1.078 64 D HN 0.505 nan 8.370 nan 0.000 0.495 65 V N 2.843 122.783 119.914 0.043 0.000 2.759 65 V HA -0.063 4.057 4.120 0.001 0.000 0.256 65 V C 1.862 178.033 176.094 0.128 0.000 1.080 65 V CA 1.617 63.960 62.300 0.072 0.000 1.101 65 V CB -0.840 31.017 31.823 0.057 0.000 0.698 65 V HN 0.500 nan 8.190 nan 0.000 0.477 66 A N 0.366 123.248 122.820 0.102 0.000 2.119 66 A HA -0.030 4.290 4.320 0.001 0.000 0.217 66 A C 1.201 178.886 177.584 0.169 0.000 1.153 66 A CA 1.041 53.163 52.037 0.143 0.000 0.692 66 A CB -0.638 18.408 19.000 0.077 0.000 0.799 66 A HN 0.638 nan 8.150 nan 0.000 0.458 67 D N -0.520 119.930 120.400 0.083 0.000 2.393 67 D HA 0.231 4.872 4.640 0.001 0.000 0.232 67 D C 1.264 177.509 176.300 -0.091 0.000 1.192 67 D CA -0.292 53.714 54.000 0.010 0.000 0.882 67 D CB 0.372 41.171 40.800 -0.001 0.000 1.038 67 D HN 0.246 nan 8.370 nan 0.000 0.499 68 R N 2.827 123.163 120.500 -0.273 0.000 2.096 68 R HA -0.274 4.066 4.340 0.001 0.000 0.240 68 R C 1.617 177.731 176.300 -0.310 0.000 1.139 68 R CA 1.805 57.525 56.100 -0.633 0.000 0.952 68 R CB 0.077 29.896 30.300 -0.802 0.000 0.854 68 R HN 0.492 nan 8.270 nan 0.000 0.436 69 Q N -0.833 118.858 119.800 -0.182 0.000 2.079 69 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 69 Q C 1.906 177.866 176.000 -0.067 0.000 0.974 69 Q CA 1.975 57.716 55.803 -0.104 0.000 0.840 69 Q CB -0.395 28.302 28.738 -0.069 0.000 0.898 69 Q HN 0.532 nan 8.270 nan 0.000 0.430 70 G N -0.670 108.097 108.800 -0.055 0.000 2.422 70 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 70 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 70 G C 1.426 176.316 174.900 -0.017 0.000 1.146 70 G CA 0.945 46.029 45.100 -0.025 0.000 0.769 70 G HN 0.295 nan 8.290 nan 0.000 0.547 71 V N 1.237 121.132 119.914 -0.032 0.000 2.255 71 V HA -0.177 3.944 4.120 0.001 0.000 0.247 71 V C 2.632 178.725 176.094 -0.001 0.000 1.051 71 V CA 2.283 64.579 62.300 -0.006 0.000 1.018 71 V CB -0.394 31.428 31.823 -0.000 0.000 0.641 71 V HN 0.276 nan 8.190 nan 0.000 0.445 72 D N 0.165 120.548 120.400 -0.028 0.000 2.123 72 D HA -0.145 4.496 4.640 0.001 0.000 0.196 72 D C 2.194 178.501 176.300 0.012 0.000 0.992 72 D CA 1.728 55.726 54.000 -0.004 0.000 0.833 72 D CB -0.316 40.468 40.800 -0.026 0.000 0.954 72 D HN 0.449 nan 8.370 nan 0.000 0.455 73 A N 0.876 123.697 122.820 0.002 0.000 1.930 73 A HA -0.007 4.313 4.320 0.001 0.000 0.217 73 A C 2.305 179.903 177.584 0.024 0.000 1.175 73 A CA 2.079 54.123 52.037 0.012 0.000 0.627 73 A CB -0.622 18.382 19.000 0.006 0.000 0.815 73 A HN 0.233 nan 8.150 nan 0.000 0.443 74 A N -0.503 122.333 122.820 0.027 0.000 1.902 74 A HA 0.007 4.328 4.320 0.001 0.000 0.217 74 A C 2.226 179.831 177.584 0.034 0.000 1.181 74 A CA 1.783 53.846 52.037 0.045 0.000 0.623 74 A CB -0.894 18.130 19.000 0.040 0.000 0.818 74 A HN 0.370 nan 8.150 nan 0.000 0.443 75 V N -0.142 119.781 119.914 0.016 0.000 2.295 75 V HA -0.237 3.883 4.120 0.001 0.000 0.246 75 V C 3.066 179.104 176.094 -0.092 0.000 1.049 75 V CA 1.944 64.229 62.300 -0.025 0.000 1.024 75 V CB -1.268 30.575 31.823 0.032 0.000 0.648 75 V HN 0.609 nan 8.190 nan 0.000 0.447 76 A N -0.703 122.098 122.820 -0.031 0.000 1.933 76 A HA -0.245 4.076 4.320 0.001 0.000 0.218 76 A C 2.558 180.105 177.584 -0.062 0.000 1.175 76 A CA 2.263 54.278 52.037 -0.036 0.000 0.628 76 A CB -0.771 18.238 19.000 0.015 0.000 0.814 76 A HN 0.484 nan 8.150 nan 0.000 0.444 77 S N -1.060 114.625 115.700 -0.025 0.000 2.368 77 S HA -0.136 4.334 4.470 0.001 0.000 0.225 77 S C 2.078 176.556 174.600 -0.204 0.000 1.030 77 S CA 2.164 60.357 58.200 -0.012 0.000 0.999 77 S CB -0.581 62.713 63.200 0.157 0.000 0.844 77 S HN 0.629 nan 8.310 nan 0.000 0.459 78 T N 1.549 115.995 114.554 -0.181 0.000 2.674 78 T HA -0.061 4.289 4.350 0.001 0.000 0.265 78 T C 1.831 176.362 174.700 -0.283 0.000 1.039 78 T CA 1.596 63.528 62.100 -0.280 0.000 1.150 78 T CB -0.581 68.221 68.868 -0.110 0.000 0.864 78 T HN 0.254 nan 8.240 nan 0.000 0.427 79 V N 1.184 120.947 119.914 -0.253 0.000 2.407 79 V HA -0.129 3.992 4.120 0.001 0.000 0.248 79 V C 2.598 178.595 176.094 -0.162 0.000 1.055 79 V CA 1.749 63.908 62.300 -0.236 0.000 1.049 79 V CB -0.528 31.075 31.823 -0.365 0.000 0.662 79 V HN 0.390 nan 8.190 nan 0.000 0.455 80 E N 0.512 120.621 120.200 -0.152 0.000 2.072 80 E HA -0.135 4.215 4.350 0.001 0.000 0.191 80 E C 2.131 178.650 176.600 -0.135 0.000 0.985 80 E CA 1.603 57.937 56.400 -0.109 0.000 0.801 80 E CB -0.392 29.262 29.700 -0.076 0.000 0.750 80 E HN 0.528 nan 8.360 nan 0.000 0.452 81 A N -0.439 122.236 122.820 -0.241 0.000 1.970 81 A HA 0.061 4.382 4.320 0.001 0.000 0.216 81 A C 1.872 179.348 177.584 -0.179 0.000 1.170 81 A CA 0.895 52.782 52.037 -0.250 0.000 0.645 81 A CB -0.062 18.616 19.000 -0.538 0.000 0.816 81 A HN 0.293 nan 8.150 nan 0.000 0.447 82 L N -2.327 118.781 121.223 -0.192 0.000 2.858 82 L HA 0.340 4.680 4.340 0.001 0.000 0.251 82 L C 1.508 178.330 176.870 -0.081 0.000 1.149 82 L CA 0.492 55.264 54.840 -0.115 0.000 0.955 82 L CB 0.499 42.493 42.059 -0.108 0.000 1.289 82 L HN 0.517 nan 8.230 nan 0.000 0.542 83 G N 0.001 108.750 108.800 -0.086 0.000 2.194 83 G HA2 -0.108 3.853 3.960 0.001 0.000 0.236 83 G HA3 -0.108 3.853 3.960 0.001 0.000 0.236 83 G C 0.423 175.295 174.900 -0.047 0.000 0.987 83 G CA -0.136 44.931 45.100 -0.055 0.000 0.635 83 G HN 0.733 nan 8.290 nan 0.000 0.520 84 G N -1.547 107.212 108.800 -0.069 0.000 2.317 84 G HA2 0.591 4.551 3.960 0.001 0.000 0.293 84 G HA3 0.591 4.551 3.960 0.001 0.000 0.293 84 G C -2.222 172.633 174.900 -0.074 0.000 1.287 84 G CA 0.090 45.158 45.100 -0.053 0.000 0.850 84 G HN 1.453 nan 8.290 nan 0.000 0.515 85 L N 0.408 121.614 121.223 -0.029 0.000 2.476 85 L HA 0.670 5.010 4.340 0.001 0.000 0.269 85 L C -0.377 176.510 176.870 0.028 0.000 0.965 85 L CA -0.511 54.321 54.840 -0.014 0.000 0.845 85 L CB 1.954 43.993 42.059 -0.034 0.000 1.259 85 L HN 0.647 nan 8.230 nan 0.000 0.403 86 D N 4.499 124.911 120.400 0.020 0.000 2.470 86 D HA 0.321 4.961 4.640 0.001 0.000 0.238 86 D C 0.001 176.320 176.300 0.032 0.000 1.054 86 D CA 0.812 54.828 54.000 0.027 0.000 0.896 86 D CB 1.483 42.293 40.800 0.017 0.000 1.118 86 D HN 0.306 nan 8.370 nan 0.000 0.497 87 I N 1.748 122.334 120.570 0.026 0.000 2.534 87 I HA 0.207 4.378 4.170 0.001 0.000 0.288 87 I C -1.429 174.706 176.117 0.030 0.000 1.077 87 I CA -0.907 60.409 61.300 0.027 0.000 1.051 87 I CB 2.965 40.976 38.000 0.019 0.000 1.234 87 I HN -0.193 nan 8.210 nan 0.000 0.425 88 L N 8.369 129.614 121.223 0.037 0.000 2.313 88 L HA 0.617 4.957 4.340 0.001 0.000 0.283 88 L C -0.984 175.909 176.870 0.038 0.000 1.013 88 L CA -0.372 54.493 54.840 0.042 0.000 0.816 88 L CB 1.704 43.797 42.059 0.057 0.000 1.236 88 L HN 0.321 nan 8.230 nan 0.000 0.419 89 V N 5.297 125.232 119.914 0.035 0.000 2.293 89 V HA 0.393 4.514 4.120 0.001 0.000 0.275 89 V C -0.002 176.113 176.094 0.035 0.000 1.021 89 V CA -0.666 61.653 62.300 0.032 0.000 0.815 89 V CB 0.898 32.738 31.823 0.028 0.000 1.025 89 V HN 0.700 nan 8.190 nan 0.000 0.448 90 N N 4.727 123.449 118.700 0.037 0.000 2.739 90 N HA 0.074 4.814 4.740 0.001 0.000 0.266 90 N C 0.927 176.452 175.510 0.025 0.000 1.168 90 N CA 0.130 53.202 53.050 0.036 0.000 1.055 90 N CB 0.346 38.859 38.487 0.044 0.000 1.393 90 N HN 0.719 nan 8.380 nan 0.000 0.514 91 N N 0.810 119.526 118.700 0.027 0.000 2.348 91 N HA -0.001 4.739 4.740 0.001 0.000 0.183 91 N C 0.034 175.561 175.510 0.028 0.000 1.094 91 N CA -0.171 52.895 53.050 0.027 0.000 0.885 91 N CB 0.454 38.960 38.487 0.031 0.000 1.065 91 N HN 0.240 nan 8.380 nan 0.000 0.472 92 A N 0.646 123.481 122.820 0.024 0.000 2.566 92 A HA 0.467 4.787 4.320 0.001 0.000 0.245 92 A C 0.557 178.153 177.584 0.020 0.000 1.056 92 A CA 0.788 52.836 52.037 0.019 0.000 0.757 92 A CB -0.454 18.555 19.000 0.016 0.000 0.979 92 A HN 0.445 nan 8.150 nan 0.000 0.508 93 G N 0.854 109.668 108.800 0.024 0.000 2.632 93 G HA2 0.595 4.556 3.960 0.001 0.000 0.292 93 G HA3 0.595 4.556 3.960 0.001 0.000 0.292 93 G C -0.998 173.924 174.900 0.037 0.000 1.465 93 G CA -0.165 44.962 45.100 0.045 0.000 0.824 93 G HN 1.505 nan 8.290 nan 0.000 0.509 94 I N -2.054 118.554 120.570 0.063 0.000 2.769 94 I HA 0.801 4.971 4.170 0.001 0.000 0.298 94 I C -0.655 175.494 176.117 0.053 0.000 1.128 94 I CA -1.344 59.963 61.300 0.013 0.000 1.031 94 I CB 2.691 40.661 38.000 -0.050 0.000 1.235 94 I HN 0.549 nan 8.210 nan 0.000 0.423 95 M N 6.702 126.237 119.600 -0.108 0.000 2.018 95 M HA 0.534 5.014 4.480 0.001 0.000 0.311 95 M C -2.078 174.065 176.300 -0.261 0.000 0.928 95 M CA -0.538 54.500 55.300 -0.436 0.000 0.911 95 M CB 1.133 33.219 32.600 -0.856 0.000 1.447 95 M HN 0.654 nan 8.290 nan 0.000 0.407 96 L N 6.679 127.824 121.223 -0.131 0.000 2.313 96 L HA 0.490 4.831 4.340 0.001 0.000 0.273 96 L C -0.845 176.008 176.870 -0.028 0.000 1.028 96 L CA -0.471 54.350 54.840 -0.032 0.000 0.871 96 L CB 0.812 42.907 42.059 0.060 0.000 1.242 96 L HN 0.677 nan 8.230 nan 0.000 0.434 97 L N 2.603 123.774 121.223 -0.087 0.000 2.379 97 L HA 0.926 5.266 4.340 0.001 0.000 0.269 97 L C 0.641 177.505 176.870 -0.011 0.000 1.084 97 L CA -0.459 54.333 54.840 -0.080 0.000 0.802 97 L CB 1.597 43.548 42.059 -0.181 0.000 1.175 97 L HN 0.711 nan 8.230 nan 0.000 0.448 98 G N 1.405 110.175 108.800 -0.050 0.000 2.347 98 G HA2 0.217 4.177 3.960 0.001 0.000 0.303 98 G HA3 0.217 4.177 3.960 0.001 0.000 0.303 98 G C -3.265 171.537 174.900 -0.164 0.000 1.481 98 G CA -0.943 44.026 45.100 -0.218 0.000 0.914 98 G HN 0.274 nan 8.290 nan 0.000 0.638 99 P HA 0.288 nan 4.420 nan 0.000 0.270 99 P C 1.274 178.590 177.300 0.027 0.000 1.223 99 P CA -0.438 62.604 63.100 -0.096 0.000 0.785 99 P CB 0.944 32.577 31.700 -0.112 0.000 0.923 100 V N 0.113 120.078 119.914 0.084 0.000 2.358 100 V HA -0.164 3.957 4.120 0.001 0.000 0.246 100 V C 1.217 177.428 176.094 0.195 0.000 1.047 100 V CA 1.459 63.887 62.300 0.214 0.000 1.035 100 V CB -1.026 30.871 31.823 0.122 0.000 0.658 100 V HN 0.640 nan 8.190 nan 0.000 0.452 101 E N 0.948 121.204 120.200 0.092 0.000 2.480 101 E HA -0.123 4.227 4.350 0.001 0.000 0.258 101 E C 0.025 176.652 176.600 0.046 0.000 0.984 101 E CA 0.182 56.621 56.400 0.065 0.000 0.930 101 E CB 0.035 29.759 29.700 0.040 0.000 0.936 101 E HN 0.479 nan 8.360 nan 0.000 0.466 102 D N 1.270 121.689 120.400 0.031 0.000 2.882 102 D HA -0.235 4.405 4.640 0.001 0.000 0.229 102 D C -0.312 175.971 176.300 -0.028 0.000 1.167 102 D CA 1.089 55.089 54.000 -0.000 0.000 0.759 102 D CB -1.628 39.184 40.800 0.020 0.000 1.088 102 D HN 0.533 nan 8.370 nan 0.000 0.425 103 A N 0.393 123.181 122.820 -0.054 0.000 2.466 103 A HA 0.200 4.521 4.320 0.001 0.000 0.238 103 A C 0.566 177.985 177.584 -0.275 0.000 1.074 103 A CA 0.045 52.011 52.037 -0.118 0.000 0.774 103 A CB 0.464 19.441 19.000 -0.038 0.000 1.015 103 A HN 0.071 nan 8.150 nan 0.000 0.498 104 D N 1.479 121.753 120.400 -0.209 0.000 2.344 104 D HA 0.124 4.764 4.640 0.001 0.000 0.253 104 D C 1.629 177.654 176.300 -0.459 0.000 1.255 104 D CA 0.726 54.583 54.000 -0.238 0.000 0.894 104 D CB 0.542 41.282 40.800 -0.100 0.000 1.067 104 D HN 0.551 nan 8.370 nan 0.000 0.492 105 T N -0.373 113.822 114.554 -0.599 0.000 3.051 105 T HA -0.171 4.179 4.350 0.001 0.000 0.269 105 T C 1.755 176.251 174.700 -0.341 0.000 1.127 105 T CA 1.327 62.926 62.100 -0.835 0.000 1.107 105 T CB -0.460 68.018 68.868 -0.650 0.000 0.898 105 T HN 0.420 nan 8.240 nan 0.000 0.517 106 T N -0.096 114.340 114.554 -0.196 0.000 2.881 106 T HA -0.130 4.221 4.350 0.001 0.000 0.270 106 T C 1.457 176.154 174.700 -0.004 0.000 1.068 106 T CA 1.191 63.252 62.100 -0.066 0.000 1.131 106 T CB -0.604 68.236 68.868 -0.048 0.000 0.871 106 T HN 0.236 nan 8.240 nan 0.000 0.479 107 D N 0.646 121.035 120.400 -0.018 0.000 2.133 107 D HA -0.087 4.553 4.640 0.001 0.000 0.195 107 D C 1.591 178.048 176.300 0.261 0.000 0.997 107 D CA 1.083 55.147 54.000 0.107 0.000 0.840 107 D CB -0.344 40.541 40.800 0.142 0.000 0.947 107 D HN 0.529 nan 8.370 nan 0.000 0.452 108 W N 0.920 122.225 121.300 0.009 0.000 2.407 108 W HA -0.046 4.615 4.660 0.001 0.000 0.305 108 W C 2.667 179.187 176.519 0.001 0.000 1.196 108 W CA 1.678 59.027 57.345 0.007 0.000 1.311 108 W CB -1.678 27.783 29.460 0.001 0.000 1.135 108 W HN 0.086 nan 8.180 nan 0.000 0.514 109 T N -1.158 113.538 114.554 0.236 0.000 2.821 109 T HA -0.138 4.212 4.350 0.001 0.000 0.267 109 T C 1.859 176.610 174.700 0.084 0.000 1.046 109 T CA 1.363 63.540 62.100 0.127 0.000 1.139 109 T CB -0.439 68.477 68.868 0.081 0.000 0.871 109 T HN 0.079 nan 8.240 nan 0.000 0.454 110 R N 0.511 121.060 120.500 0.081 0.000 2.073 110 R HA 0.119 4.459 4.340 0.001 0.000 0.234 110 R C 2.785 179.118 176.300 0.055 0.000 1.134 110 R CA 1.798 57.931 56.100 0.054 0.000 0.952 110 R CB -0.470 29.856 30.300 0.043 0.000 0.850 110 R HN 0.402 nan 8.270 nan 0.000 0.433 111 M N 0.050 119.703 119.600 0.088 0.000 2.117 111 M HA -0.161 4.320 4.480 0.001 0.000 0.262 111 M C 2.270 178.592 176.300 0.036 0.000 1.065 111 M CA 1.642 56.993 55.300 0.085 0.000 1.114 111 M CB -0.234 32.448 32.600 0.137 0.000 1.361 111 M HN 0.151 nan 8.290 nan 0.000 0.408 112 I N 0.077 120.666 120.570 0.030 0.000 2.252 112 I HA -0.302 3.868 4.170 0.001 0.000 0.245 112 I C 1.884 177.972 176.117 -0.049 0.000 1.102 112 I CA 1.132 62.419 61.300 -0.021 0.000 1.385 112 I CB -0.512 37.482 38.000 -0.010 0.000 1.064 112 I HN 0.247 nan 8.210 nan 0.000 0.414 113 D N 0.394 120.783 120.400 -0.017 0.000 2.097 113 D HA -0.142 4.499 4.640 0.001 0.000 0.195 113 D C 2.208 178.491 176.300 -0.030 0.000 0.989 113 D CA 1.701 55.688 54.000 -0.022 0.000 0.827 113 D CB -0.311 40.499 40.800 0.017 0.000 0.966 113 D HN 0.268 nan 8.370 nan 0.000 0.456 114 T N 1.034 115.580 114.554 -0.012 0.000 2.735 114 T HA -0.052 4.298 4.350 0.001 0.000 0.256 114 T C 1.608 176.290 174.700 -0.030 0.000 1.042 114 T CA 0.834 62.928 62.100 -0.010 0.000 1.147 114 T CB -0.190 68.678 68.868 0.001 0.000 0.865 114 T HN 0.024 nan 8.240 nan 0.000 0.421 115 N N 0.882 119.565 118.700 -0.028 0.000 2.270 115 N HA 0.059 4.799 4.740 0.001 0.000 0.181 115 N C 1.487 176.934 175.510 -0.105 0.000 1.016 115 N CA 0.577 53.600 53.050 -0.046 0.000 0.870 115 N CB -0.223 38.245 38.487 -0.031 0.000 0.979 115 N HN 0.196 nan 8.380 nan 0.000 0.431 116 L N -0.641 120.500 121.223 -0.137 0.000 2.546 116 L HA 0.280 4.620 4.340 0.001 0.000 0.182 116 L C 1.770 178.453 176.870 -0.313 0.000 1.167 116 L CA 0.480 55.192 54.840 -0.212 0.000 0.845 116 L CB -1.010 40.939 42.059 -0.182 0.000 1.134 116 L HN -0.068 nan 8.230 nan 0.000 0.500 117 L N 0.242 121.279 121.223 -0.310 0.000 2.017 117 L HA -0.013 4.328 4.340 0.001 0.000 0.208 117 L C 2.237 178.799 176.870 -0.514 0.000 1.073 117 L CA 2.248 56.789 54.840 -0.498 0.000 0.745 117 L CB -1.261 40.533 42.059 -0.443 0.000 0.894 117 L HN 0.402 nan 8.230 nan 0.000 0.432 118 G N -0.617 108.053 108.800 -0.216 0.000 2.446 118 G HA2 -0.326 3.634 3.960 0.001 0.000 0.217 118 G HA3 -0.326 3.634 3.960 0.001 0.000 0.217 118 G C 1.695 176.574 174.900 -0.035 0.000 1.168 118 G CA 1.077 46.159 45.100 -0.030 0.000 0.771 118 G HN 0.449 nan 8.290 nan 0.000 0.551 119 L N -0.155 121.006 121.223 -0.104 0.000 2.042 119 L HA -0.033 4.307 4.340 0.001 0.000 0.210 119 L C 2.957 179.757 176.870 -0.116 0.000 1.076 119 L CA 1.572 56.363 54.840 -0.083 0.000 0.749 119 L CB -0.126 41.870 42.059 -0.105 0.000 0.893 119 L HN 0.248 nan 8.230 nan 0.000 0.432 120 M N -1.955 117.435 119.600 -0.349 0.000 2.175 120 M HA -0.211 4.269 4.480 0.001 0.000 0.264 120 M C 2.192 178.462 176.300 -0.051 0.000 1.063 120 M CA 1.783 56.807 55.300 -0.459 0.000 1.119 120 M CB -0.526 31.557 32.600 -0.862 0.000 1.377 120 M HN 0.269 nan 8.290 nan 0.000 0.415 121 Y N -0.134 120.123 120.300 -0.071 0.000 2.097 121 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 121 Y C 2.735 178.651 175.900 0.027 0.000 1.152 121 Y CA 0.544 58.637 58.100 -0.011 0.000 1.136 121 Y CB -0.128 38.322 38.460 -0.017 0.000 0.975 121 Y HN 0.155 nan 8.280 nan 0.000 0.498 122 M N -0.341 119.380 119.600 0.200 0.000 2.080 122 M HA -0.210 4.271 4.480 0.001 0.000 0.260 122 M C 2.152 178.537 176.300 0.142 0.000 1.068 122 M CA 1.751 57.134 55.300 0.138 0.000 1.109 122 M CB -1.457 31.204 32.600 0.101 0.000 1.342 122 M HN 0.230 nan 8.290 nan 0.000 0.405 123 T N -0.113 114.539 114.554 0.163 0.000 2.635 123 T HA -0.212 4.138 4.350 0.001 0.000 0.267 123 T C 1.945 176.754 174.700 0.183 0.000 1.040 123 T CA 1.770 63.988 62.100 0.198 0.000 1.156 123 T CB -0.308 68.766 68.868 0.344 0.000 0.863 123 T HN 0.375 nan 8.240 nan 0.000 0.430 124 R N 0.779 121.401 120.500 0.203 0.000 2.081 124 R HA -0.021 4.319 4.340 0.001 0.000 0.235 124 R C 2.590 178.964 176.300 0.123 0.000 1.131 124 R CA 1.427 57.627 56.100 0.167 0.000 0.960 124 R CB -0.440 29.973 30.300 0.188 0.000 0.856 124 R HN 0.381 nan 8.270 nan 0.000 0.436 125 A N 0.544 123.442 122.820 0.129 0.000 1.930 125 A HA -0.031 4.289 4.320 0.001 0.000 0.217 125 A C 2.258 179.941 177.584 0.165 0.000 1.175 125 A CA 1.508 53.615 52.037 0.117 0.000 0.627 125 A CB -0.524 18.535 19.000 0.100 0.000 0.815 125 A HN 0.526 nan 8.150 nan 0.000 0.443 126 A N -0.895 122.023 122.820 0.163 0.000 2.016 126 A HA 0.133 4.454 4.320 0.001 0.000 0.217 126 A C 1.976 179.663 177.584 0.171 0.000 1.162 126 A CA 1.289 53.447 52.037 0.201 0.000 0.662 126 A CB -0.465 18.615 19.000 0.133 0.000 0.812 126 A HN 0.453 nan 8.150 nan 0.000 0.450 127 L N 0.543 121.827 121.223 0.102 0.000 2.013 127 L HA -0.107 4.233 4.340 0.001 0.000 0.212 127 L C -0.712 176.157 176.870 -0.002 0.000 1.073 127 L CA 2.512 57.384 54.840 0.053 0.000 0.753 127 L CB -1.228 40.857 42.059 0.044 0.000 0.890 127 L HN 0.178 nan 8.230 nan 0.000 0.432 128 P HA -0.156 nan 4.420 nan 0.000 0.216 128 P C 1.091 178.266 177.300 -0.208 0.000 1.150 128 P CA 1.719 64.707 63.100 -0.187 0.000 0.837 128 P CB -0.128 31.379 31.700 -0.321 0.000 0.786 129 H N -1.467 117.611 119.070 0.013 0.000 2.395 129 H HA 0.038 4.594 4.556 0.000 0.000 0.299 129 H C 1.924 177.258 175.328 0.011 0.000 1.070 129 H CA 0.804 56.857 56.048 0.009 0.000 1.356 129 H CB -0.822 28.945 29.762 0.008 0.000 1.401 129 H HN 0.036 nan 8.280 nan 0.000 0.524 130 L N 0.029 121.326 121.223 0.124 0.000 2.141 130 L HA -0.132 4.208 4.340 0.001 0.000 0.209 130 L C 2.028 178.929 176.870 0.051 0.000 1.094 130 L CA 0.688 55.576 54.840 0.080 0.000 0.763 130 L CB -0.322 41.781 42.059 0.073 0.000 0.908 130 L HN 0.265 nan 8.230 nan 0.000 0.437 131 L N -0.540 120.701 121.223 0.029 0.000 2.046 131 L HA -0.218 4.122 4.340 0.001 0.000 0.208 131 L C 2.872 179.747 176.870 0.009 0.000 1.077 131 L CA 1.382 56.230 54.840 0.013 0.000 0.747 131 L CB -0.406 41.649 42.059 -0.008 0.000 0.896 131 L HN 0.191 nan 8.230 nan 0.000 0.432 132 R N -0.481 120.023 120.500 0.007 0.000 2.092 132 R HA -0.111 4.230 4.340 0.001 0.000 0.231 132 R C 2.294 178.598 176.300 0.006 0.000 1.119 132 R CA 1.620 57.723 56.100 0.005 0.000 0.970 132 R CB -0.239 30.068 30.300 0.011 0.000 0.864 132 R HN 0.426 nan 8.270 nan 0.000 0.440 133 S N 0.135 115.847 115.700 0.020 0.000 2.575 133 S HA 0.091 4.562 4.470 0.001 0.000 0.215 133 S C 0.287 174.882 174.600 -0.009 0.000 0.966 133 S CA -0.235 57.969 58.200 0.008 0.000 0.911 133 S CB 0.125 63.341 63.200 0.026 0.000 0.780 133 S HN 0.150 nan 8.310 nan 0.000 0.514 134 K N 1.239 121.641 120.400 0.004 0.000 3.156 134 K HA -0.135 4.185 4.320 0.001 0.000 0.266 134 K C 0.672 177.339 176.600 0.113 0.000 0.966 134 K CA 0.258 56.566 56.287 0.036 0.000 0.719 134 K CB -2.017 30.393 32.500 -0.150 0.000 1.333 134 K HN 0.665 nan 8.250 nan 0.000 0.468 135 G N -0.111 108.743 108.800 0.089 0.000 2.510 135 G HA2 0.469 4.429 3.960 0.001 0.000 0.280 135 G HA3 0.469 4.429 3.960 0.001 0.000 0.280 135 G C -0.406 174.542 174.900 0.080 0.000 1.386 135 G CA -0.311 44.838 45.100 0.082 0.000 1.047 135 G HN 0.127 nan 8.290 nan 0.000 0.527 136 T N -0.676 113.909 114.554 0.052 0.000 2.881 136 T HA 0.434 4.785 4.350 0.001 0.000 0.290 136 T C -0.907 173.811 174.700 0.029 0.000 1.000 136 T CA -0.312 61.806 62.100 0.029 0.000 0.978 136 T CB 1.768 70.641 68.868 0.009 0.000 0.997 136 T HN 0.556 nan 8.240 nan 0.000 0.443 137 V N 4.615 124.546 119.914 0.028 0.000 2.370 137 V HA 0.658 4.779 4.120 0.001 0.000 0.283 137 V C -0.734 175.375 176.094 0.025 0.000 1.023 137 V CA -0.386 61.936 62.300 0.037 0.000 0.857 137 V CB 0.974 32.828 31.823 0.052 0.000 0.985 137 V HN 0.714 nan 8.190 nan 0.000 0.443 138 V N 7.752 127.679 119.914 0.023 0.000 2.347 138 V HA 0.491 4.612 4.120 0.001 0.000 0.280 138 V C -0.229 175.874 176.094 0.016 0.000 1.021 138 V CA -0.631 61.675 62.300 0.010 0.000 0.847 138 V CB 1.414 33.241 31.823 0.007 0.000 0.990 138 V HN 0.873 nan 8.190 nan 0.000 0.444 139 Q N 4.315 124.116 119.800 0.002 0.000 2.303 139 Q HA 0.438 4.778 4.340 0.001 0.000 0.257 139 Q C -0.404 175.585 176.000 -0.019 0.000 0.941 139 Q CA -0.791 55.015 55.803 0.004 0.000 0.931 139 Q CB 1.875 30.618 28.738 0.008 0.000 1.215 139 Q HN 0.692 nan 8.270 nan 0.000 0.437 140 M N 2.444 122.039 119.600 -0.008 0.000 2.497 140 M HA 0.115 4.595 4.480 0.001 0.000 0.336 140 M C 0.190 176.470 176.300 -0.033 0.000 1.378 140 M CA 0.191 55.485 55.300 -0.009 0.000 1.375 140 M CB 0.011 32.620 32.600 0.014 0.000 1.337 140 M HN 0.593 nan 8.290 nan 0.000 0.461 141 S N 2.338 117.997 115.700 -0.069 0.000 2.218 141 S HA 0.771 5.241 4.470 0.001 0.000 0.225 141 S C -0.166 174.375 174.600 -0.098 0.000 1.243 141 S CA -0.041 58.086 58.200 -0.122 0.000 1.057 141 S CB 0.522 63.610 63.200 -0.187 0.000 0.985 141 S HN 0.783 nan 8.310 nan 0.000 0.434 142 S N -1.505 114.105 115.700 -0.151 0.000 2.611 142 S HA 0.292 4.762 4.470 0.001 0.000 0.270 142 S C 0.400 174.904 174.600 -0.159 0.000 1.131 142 S CA -0.204 57.951 58.200 -0.076 0.000 0.826 142 S CB 0.243 63.431 63.200 -0.020 0.000 1.095 142 S HN 0.717 nan 8.310 nan 0.000 0.461 143 I N 2.565 123.129 120.570 -0.010 0.000 2.399 143 I HA -0.131 4.039 4.170 0.001 0.000 0.254 143 I C 2.035 178.106 176.117 -0.077 0.000 1.146 143 I CA 2.213 63.516 61.300 0.005 0.000 1.412 143 I CB -0.372 37.810 38.000 0.304 0.000 1.076 143 I HN 0.755 nan 8.210 nan 0.000 0.432 144 A N 0.108 122.912 122.820 -0.027 0.000 2.172 144 A HA -0.002 4.319 4.320 0.001 0.000 0.216 144 A C 2.077 179.549 177.584 -0.187 0.000 1.154 144 A CA 1.203 53.233 52.037 -0.011 0.000 0.701 144 A CB -0.979 18.042 19.000 0.035 0.000 0.789 144 A HN 0.551 nan 8.150 nan 0.000 0.465 145 G N -1.971 106.545 108.800 -0.473 0.000 3.042 145 G HA2 0.162 4.122 3.960 0.001 0.000 0.212 145 G HA3 0.162 4.122 3.960 0.001 0.000 0.212 145 G C 1.353 175.303 174.900 -1.582 0.000 1.166 145 G CA -0.069 44.450 45.100 -0.967 0.000 0.767 145 G HN 0.305 nan 8.290 nan 0.000 0.546 146 R N -1.049 118.880 120.500 -0.950 0.000 2.412 146 R HA 0.310 4.650 4.340 0.001 0.000 0.212 146 R C -0.404 175.871 176.300 -0.042 0.000 0.878 146 R CA 0.225 55.946 56.100 -0.632 0.000 1.022 146 R CB 0.991 30.833 30.300 -0.764 0.000 1.265 146 R HN 0.164 nan 8.270 nan 0.000 0.620 147 V N 2.389 122.368 119.914 0.110 0.000 2.808 147 V HA 0.354 4.474 4.120 0.001 0.000 0.308 147 V C -1.041 175.215 176.094 0.270 0.000 1.099 147 V CA -1.072 61.367 62.300 0.231 0.000 0.920 147 V CB 2.785 34.723 31.823 0.191 0.000 1.014 147 V HN 0.119 nan 8.190 nan 0.000 0.425 148 N N 2.847 121.668 118.700 0.201 0.000 2.419 148 N HA 0.643 5.383 4.740 0.001 0.000 0.277 148 N C -0.554 175.012 175.510 0.093 0.000 1.006 148 N CA -0.170 52.956 53.050 0.126 0.000 0.923 148 N CB 2.496 40.990 38.487 0.011 0.000 1.140 148 N HN 0.613 nan 8.380 nan 0.000 0.488 149 V N 0.114 120.086 119.914 0.097 0.000 3.046 149 V HA 0.597 4.718 4.120 0.001 0.000 0.316 149 V C 0.401 176.531 176.094 0.060 0.000 1.104 149 V CA -1.220 61.129 62.300 0.081 0.000 1.006 149 V CB 1.761 33.647 31.823 0.105 0.000 1.058 149 V HN 0.476 nan 8.190 nan 0.000 0.440 150 R N 2.076 122.606 120.500 0.049 0.000 2.698 150 R HA 0.232 4.572 4.340 0.001 0.000 0.266 150 R C 0.421 176.741 176.300 0.034 0.000 1.026 150 R CA 0.821 56.941 56.100 0.033 0.000 1.102 150 R CB -0.167 30.152 30.300 0.031 0.000 0.978 150 R HN 0.960 nan 8.270 nan 0.000 0.436 151 N N -0.347 118.361 118.700 0.013 0.000 2.850 151 N HA -0.194 4.547 4.740 0.001 0.000 0.249 151 N C -0.768 174.743 175.510 0.001 0.000 1.060 151 N CA 1.421 54.469 53.050 -0.004 0.000 0.825 151 N CB -0.998 37.486 38.487 -0.005 0.000 1.132 151 N HN 0.730 nan 8.380 nan 0.000 0.564 152 A N -1.388 121.447 122.820 0.025 0.000 2.568 152 A HA 0.758 5.078 4.320 0.001 0.000 0.287 152 A C 1.563 179.184 177.584 0.062 0.000 0.967 152 A CA 0.750 52.825 52.037 0.064 0.000 1.004 152 A CB 0.157 19.226 19.000 0.114 0.000 1.233 152 A HN 0.346 nan 8.150 nan 0.000 0.513 153 A N -0.218 122.596 122.820 -0.009 0.000 1.865 153 A HA -0.054 4.267 4.320 0.001 0.000 0.217 153 A C 1.938 179.440 177.584 -0.136 0.000 1.191 153 A CA 2.333 54.320 52.037 -0.083 0.000 0.623 153 A CB -0.659 18.264 19.000 -0.128 0.000 0.826 153 A HN 0.628 nan 8.150 nan 0.000 0.444 154 V N -1.699 118.101 119.914 -0.191 0.000 2.488 154 V HA -0.190 3.930 4.120 0.001 0.000 0.246 154 V C 2.301 178.356 176.094 -0.066 0.000 1.046 154 V CA 1.741 63.880 62.300 -0.268 0.000 1.053 154 V CB -1.019 30.464 31.823 -0.565 0.000 0.679 154 V HN 0.667 nan 8.190 nan 0.000 0.458 155 Y N 1.440 121.687 120.300 -0.089 0.000 2.097 155 Y HA -0.322 4.229 4.550 0.001 0.000 0.282 155 Y C 2.644 178.534 175.900 -0.016 0.000 1.152 155 Y CA 2.163 60.237 58.100 -0.044 0.000 1.136 155 Y CB -0.411 38.027 38.460 -0.036 0.000 0.975 155 Y HN 0.273 nan 8.280 nan 0.000 0.498 156 Q N -0.329 119.465 119.800 -0.010 0.000 2.124 156 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 156 Q C 2.506 178.531 176.000 0.042 0.000 0.977 156 Q CA 1.572 57.383 55.803 0.013 0.000 0.850 156 Q CB -0.436 28.373 28.738 0.120 0.000 0.901 156 Q HN 0.613 nan 8.270 nan 0.000 0.429 157 A N 0.753 123.537 122.820 -0.060 0.000 1.892 157 A HA -0.278 4.043 4.320 0.001 0.000 0.218 157 A C 2.336 179.882 177.584 -0.065 0.000 1.188 157 A CA 2.260 54.247 52.037 -0.084 0.000 0.631 157 A CB -1.395 17.510 19.000 -0.158 0.000 0.822 157 A HN 0.586 nan 8.150 nan 0.000 0.447 158 T N -2.392 112.090 114.554 -0.120 0.000 2.746 158 T HA -0.146 4.205 4.350 0.001 0.000 0.267 158 T C 1.814 176.420 174.700 -0.158 0.000 1.039 158 T CA 1.542 63.558 62.100 -0.139 0.000 1.142 158 T CB -0.225 68.556 68.868 -0.144 0.000 0.866 158 T HN 0.352 nan 8.240 nan 0.000 0.444 159 K N 0.394 120.654 120.400 -0.234 0.000 2.076 159 K HA 0.162 4.483 4.320 0.001 0.000 0.204 159 K C 1.985 178.475 176.600 -0.183 0.000 1.051 159 K CA 0.708 56.838 56.287 -0.261 0.000 0.949 159 K CB -0.747 31.501 32.500 -0.420 0.000 0.726 159 K HN 0.430 nan 8.250 nan 0.000 0.443 160 F N 1.333 121.178 119.950 -0.175 0.000 2.171 160 F HA -0.132 4.396 4.527 0.001 0.000 0.300 160 F C 2.477 178.226 175.800 -0.086 0.000 1.090 160 F CA 1.588 59.515 58.000 -0.122 0.000 1.293 160 F CB -0.838 38.097 39.000 -0.109 0.000 1.013 160 F HN 0.161 nan 8.300 nan 0.000 0.486 161 G N -0.339 108.512 108.800 0.086 0.000 2.446 161 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 161 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 161 G C 1.850 176.773 174.900 0.039 0.000 1.168 161 G CA 1.155 46.276 45.100 0.035 0.000 0.771 161 G HN 0.242 nan 8.290 nan 0.000 0.551 162 V N 1.529 121.433 119.914 -0.016 0.000 2.287 162 V HA -0.243 3.878 4.120 0.001 0.000 0.248 162 V C 2.732 178.864 176.094 0.064 0.000 1.053 162 V CA 2.192 64.502 62.300 0.016 0.000 1.027 162 V CB -0.562 31.224 31.823 -0.061 0.000 0.646 162 V HN 0.322 nan 8.190 nan 0.000 0.447 163 N N 0.398 119.081 118.700 -0.030 0.000 2.084 163 N HA -0.111 4.630 4.740 0.001 0.000 0.190 163 N C 1.829 177.359 175.510 0.033 0.000 1.030 163 N CA 1.709 54.728 53.050 -0.053 0.000 0.849 163 N CB -0.637 37.743 38.487 -0.177 0.000 1.012 163 N HN 0.490 nan 8.380 nan 0.000 0.423 164 A N 0.314 123.174 122.820 0.066 0.000 1.873 164 A HA -0.103 4.218 4.320 0.001 0.000 0.215 164 A C 2.125 179.768 177.584 0.097 0.000 1.186 164 A CA 1.017 53.102 52.037 0.080 0.000 0.616 164 A CB -1.077 17.975 19.000 0.088 0.000 0.823 164 A HN 0.311 nan 8.150 nan 0.000 0.442 165 F N 1.689 121.634 119.950 -0.009 0.000 2.091 165 F HA -0.225 4.302 4.527 0.001 0.000 0.299 165 F C 2.469 178.272 175.800 0.005 0.000 1.103 165 F CA 2.108 60.102 58.000 -0.011 0.000 1.228 165 F CB -0.375 38.609 39.000 -0.027 0.000 0.984 165 F HN 0.203 nan 8.300 nan 0.000 0.477 166 S N -0.327 115.372 115.700 -0.001 0.000 2.371 166 S HA -0.181 4.289 4.470 0.001 0.000 0.224 166 S C 1.785 176.388 174.600 0.004 0.000 1.029 166 S CA 1.142 59.312 58.200 -0.050 0.000 0.978 166 S CB -0.414 62.827 63.200 0.068 0.000 0.833 166 S HN 0.508 nan 8.310 nan 0.000 0.466 167 E N 1.937 122.178 120.200 0.068 0.000 2.051 167 E HA -0.129 4.221 4.350 0.001 0.000 0.192 167 E C 1.921 178.458 176.600 -0.105 0.000 0.991 167 E CA 2.044 58.455 56.400 0.017 0.000 0.799 167 E CB -0.943 28.793 29.700 0.059 0.000 0.748 167 E HN 0.409 nan 8.360 nan 0.000 0.449 168 T N 1.369 115.856 114.554 -0.112 0.000 2.708 168 T HA -0.161 4.189 4.350 0.001 0.000 0.266 168 T C 1.791 176.371 174.700 -0.199 0.000 1.037 168 T CA 1.342 63.359 62.100 -0.138 0.000 1.146 168 T CB -0.535 68.262 68.868 -0.118 0.000 0.865 168 T HN 0.192 nan 8.240 nan 0.000 0.435 169 L N 1.485 122.516 121.223 -0.321 0.000 2.013 169 L HA -0.117 4.223 4.340 0.001 0.000 0.212 169 L C 2.561 179.319 176.870 -0.187 0.000 1.073 169 L CA 1.863 56.510 54.840 -0.322 0.000 0.753 169 L CB -0.523 41.251 42.059 -0.475 0.000 0.890 169 L HN 0.088 nan 8.230 nan 0.000 0.432 170 R N -0.803 119.599 120.500 -0.164 0.000 2.094 170 R HA -0.235 4.105 4.340 0.001 0.000 0.239 170 R C 2.298 178.510 176.300 -0.146 0.000 1.137 170 R CA 2.333 58.338 56.100 -0.159 0.000 0.943 170 R CB -0.362 29.774 30.300 -0.273 0.000 0.850 170 R HN 0.604 nan 8.270 nan 0.000 0.433 171 Q N -0.193 119.520 119.800 -0.145 0.000 2.135 171 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 171 Q C 1.895 177.842 176.000 -0.087 0.000 0.981 171 Q CA 1.897 57.635 55.803 -0.110 0.000 0.856 171 Q CB -0.015 28.665 28.738 -0.096 0.000 0.902 171 Q HN 0.548 nan 8.270 nan 0.000 0.425 172 E N -0.214 119.929 120.200 -0.094 0.000 2.158 172 E HA -0.101 4.249 4.350 0.001 0.000 0.191 172 E C 1.834 178.398 176.600 -0.060 0.000 0.982 172 E CA 1.407 57.763 56.400 -0.074 0.000 0.823 172 E CB 0.363 30.014 29.700 -0.083 0.000 0.766 172 E HN 0.334 nan 8.360 nan 0.000 0.468 173 V N -3.491 116.383 119.914 -0.066 0.000 3.548 173 V HA 0.142 4.262 4.120 0.001 0.000 0.279 173 V C 1.922 177.995 176.094 -0.035 0.000 1.446 173 V CA 0.498 62.772 62.300 -0.043 0.000 1.023 173 V CB 0.494 32.293 31.823 -0.040 0.000 0.820 173 V HN 0.026 nan 8.190 nan 0.000 0.438 174 T N 1.203 115.725 114.554 -0.054 0.000 2.759 174 T HA -0.206 4.145 4.350 0.001 0.000 0.269 174 T C 1.671 176.354 174.700 -0.028 0.000 1.042 174 T CA 2.588 64.655 62.100 -0.054 0.000 1.140 174 T CB -0.311 68.505 68.868 -0.086 0.000 0.864 174 T HN 0.747 nan 8.240 nan 0.000 0.455 175 E N -0.062 120.124 120.200 -0.023 0.000 2.268 175 E HA -0.003 4.348 4.350 0.001 0.000 0.195 175 E C 2.112 178.721 176.600 0.014 0.000 0.995 175 E CA 0.557 56.954 56.400 -0.006 0.000 0.836 175 E CB 0.049 29.742 29.700 -0.012 0.000 0.763 175 E HN 0.364 nan 8.360 nan 0.000 0.491 176 R N -0.579 119.930 120.500 0.014 0.000 2.334 176 R HA 0.100 4.440 4.340 0.001 0.000 0.220 176 R C 0.793 177.131 176.300 0.064 0.000 0.917 176 R CA 0.464 56.580 56.100 0.027 0.000 1.073 176 R CB 0.661 30.967 30.300 0.011 0.000 1.056 176 R HN 0.202 nan 8.270 nan 0.000 0.506 177 G N 0.604 109.461 108.800 0.095 0.000 2.141 177 G HA2 -0.239 3.722 3.960 0.001 0.000 0.242 177 G HA3 -0.239 3.722 3.960 0.001 0.000 0.242 177 G C 0.050 175.080 174.900 0.216 0.000 0.982 177 G CA -0.094 45.147 45.100 0.234 0.000 0.662 177 G HN 0.146 nan 8.290 nan 0.000 0.527 178 V N 1.925 121.889 119.914 0.083 0.000 2.408 178 V HA 0.391 4.511 4.120 0.001 0.000 0.267 178 V C 1.055 177.146 176.094 -0.005 0.000 1.047 178 V CA -0.424 61.909 62.300 0.054 0.000 0.937 178 V CB 0.928 32.769 31.823 0.029 0.000 0.999 178 V HN 0.375 nan 8.190 nan 0.000 0.472 179 R N 3.585 124.072 120.500 -0.020 0.000 2.357 179 R HA 0.569 4.909 4.340 0.001 0.000 0.296 179 R C -1.015 175.276 176.300 -0.015 0.000 1.052 179 R CA -0.539 55.523 56.100 -0.064 0.000 0.988 179 R CB 1.594 31.825 30.300 -0.114 0.000 1.025 179 R HN 0.497 nan 8.270 nan 0.000 0.469 180 V N 4.272 124.193 119.914 0.011 0.000 2.357 180 V HA 0.269 4.389 4.120 0.001 0.000 0.284 180 V C -0.158 176.020 176.094 0.140 0.000 1.018 180 V CA -0.711 61.631 62.300 0.070 0.000 0.841 180 V CB 1.668 33.539 31.823 0.079 0.000 0.991 180 V HN 0.452 nan 8.190 nan 0.000 0.437 181 V N 5.751 125.684 119.914 0.031 0.000 2.495 181 V HA 0.538 4.658 4.120 0.001 0.000 0.298 181 V C -0.295 175.737 176.094 -0.103 0.000 1.031 181 V CA -0.576 61.703 62.300 -0.035 0.000 0.871 181 V CB 2.193 33.994 31.823 -0.036 0.000 0.988 181 V HN 0.594 nan 8.190 nan 0.000 0.432 182 V N 5.884 125.667 119.914 -0.219 0.000 2.407 182 V HA 0.490 4.610 4.120 0.001 0.000 0.291 182 V C -0.372 175.635 176.094 -0.144 0.000 1.018 182 V CA -0.534 61.637 62.300 -0.214 0.000 0.842 182 V CB 1.673 33.284 31.823 -0.354 0.000 0.996 182 V HN 0.578 nan 8.190 nan 0.000 0.426 183 I N 4.139 124.661 120.570 -0.081 0.000 2.359 183 I HA 0.471 4.642 4.170 0.001 0.000 0.294 183 I C 0.299 176.390 176.117 -0.044 0.000 0.987 183 I CA -0.453 60.828 61.300 -0.032 0.000 1.225 183 I CB 1.526 39.530 38.000 0.007 0.000 1.366 183 I HN 0.712 nan 8.210 nan 0.000 0.466 184 E N 7.164 127.357 120.200 -0.012 0.000 2.795 184 E HA 0.324 4.675 4.350 0.001 0.000 0.226 184 E C -2.497 174.186 176.600 0.137 0.000 1.088 184 E CA -1.593 54.790 56.400 -0.029 0.000 0.812 184 E CB 1.359 30.920 29.700 -0.232 0.000 1.328 184 E HN 0.335 nan 8.360 nan 0.000 0.410 185 P HA 0.118 nan 4.420 nan 0.000 0.278 185 P C 0.373 177.781 177.300 0.181 0.000 1.238 185 P CA -0.202 62.984 63.100 0.143 0.000 0.794 185 P CB 1.160 32.920 31.700 0.101 0.000 0.955 186 G N 1.082 109.991 108.800 0.182 0.000 2.494 186 G HA2 0.210 4.170 3.960 0.001 0.000 0.270 186 G HA3 0.210 4.170 3.960 0.001 0.000 0.270 186 G C -0.591 174.389 174.900 0.133 0.000 1.423 186 G CA -0.429 44.772 45.100 0.167 0.000 1.055 186 G HN 0.425 nan 8.290 nan 0.000 0.536 187 T N 1.031 115.659 114.554 0.123 0.000 2.750 187 T HA 0.312 4.663 4.350 0.001 0.000 0.277 187 T C 0.012 174.760 174.700 0.080 0.000 0.996 187 T CA 0.652 62.821 62.100 0.114 0.000 1.195 187 T CB -0.138 68.769 68.868 0.064 0.000 0.963 187 T HN 0.412 nan 8.240 nan 0.000 0.516 188 T N 2.889 117.499 114.554 0.093 0.000 2.848 188 T HA 0.217 4.567 4.350 0.001 0.000 0.285 188 T C -0.198 174.541 174.700 0.065 0.000 0.995 188 T CA -0.839 61.302 62.100 0.069 0.000 0.970 188 T CB 1.558 70.470 68.868 0.074 0.000 0.976 188 T HN 0.459 nan 8.240 nan 0.000 0.441 189 D N 3.535 123.961 120.400 0.044 0.000 2.398 189 D HA 0.240 4.881 4.640 0.001 0.000 0.250 189 D C 0.480 176.805 176.300 0.041 0.000 1.287 189 D CA 0.220 54.241 54.000 0.036 0.000 0.992 189 D CB 0.012 40.824 40.800 0.019 0.000 1.071 189 D HN 0.665 nan 8.370 nan 0.000 0.514 190 T N -0.712 113.875 114.554 0.054 0.000 2.693 190 T HA 0.364 4.714 4.350 0.001 0.000 0.278 190 T C 1.049 175.780 174.700 0.052 0.000 0.994 190 T CA -0.715 61.418 62.100 0.054 0.000 1.033 190 T CB 0.924 69.832 68.868 0.067 0.000 1.342 190 T HN 0.109 nan 8.240 nan 0.000 0.538 191 E N -0.266 119.967 120.200 0.056 0.000 2.427 191 E HA 0.044 4.395 4.350 0.001 0.000 0.196 191 E C 1.788 178.426 176.600 0.063 0.000 1.028 191 E CA 0.106 56.528 56.400 0.037 0.000 0.864 191 E CB -0.217 29.517 29.700 0.057 0.000 0.813 191 E HN 0.466 nan 8.360 nan 0.000 0.514 192 L N 2.225 123.520 121.223 0.120 0.000 2.010 192 L HA -0.304 4.037 4.340 0.001 0.000 0.219 192 L C 2.451 179.392 176.870 0.118 0.000 1.077 192 L CA 2.068 57.001 54.840 0.156 0.000 0.773 192 L CB -0.268 41.842 42.059 0.086 0.000 0.892 192 L HN 0.098 nan 8.230 nan 0.000 0.436 193 R N -1.095 119.445 120.500 0.067 0.000 2.189 193 R HA -0.019 4.322 4.340 0.001 0.000 0.223 193 R C 2.019 178.321 176.300 0.003 0.000 1.092 193 R CA 1.087 57.219 56.100 0.052 0.000 0.989 193 R CB -1.307 29.126 30.300 0.222 0.000 0.876 193 R HN 0.443 nan 8.270 nan 0.000 0.457 194 G N 0.571 109.318 108.800 -0.088 0.000 2.498 194 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 194 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 194 G C 0.599 175.348 174.900 -0.252 0.000 1.119 194 G CA 0.782 45.762 45.100 -0.200 0.000 0.766 194 G HN 0.521 nan 8.290 nan 0.000 0.552 195 H N -0.592 118.475 119.070 -0.004 0.000 2.562 195 H HA 0.287 4.844 4.556 0.000 0.000 0.267 195 H C 0.928 176.249 175.328 -0.013 0.000 0.959 195 H CA -0.571 55.472 56.048 -0.009 0.000 1.204 195 H CB 0.329 30.084 29.762 -0.011 0.000 1.430 195 H HN 0.233 nan 8.280 nan 0.000 0.545 196 I N 2.441 123.048 120.570 0.062 0.000 2.906 196 I HA -0.169 4.002 4.170 0.001 0.000 0.301 196 I C 1.540 177.688 176.117 0.052 0.000 1.221 196 I CA 0.639 61.959 61.300 0.033 0.000 1.435 196 I CB 0.777 38.777 38.000 0.000 0.000 1.345 196 I HN 0.406 nan 8.210 nan 0.000 0.558 197 T N 1.734 116.329 114.554 0.067 0.000 3.051 197 T HA -0.081 4.270 4.350 0.001 0.000 0.255 197 T C 0.910 175.650 174.700 0.065 0.000 1.085 197 T CA 0.301 62.436 62.100 0.058 0.000 1.109 197 T CB -0.110 68.789 68.868 0.052 0.000 0.921 197 T HN 0.560 nan 8.240 nan 0.000 0.488 198 H N 2.139 121.214 119.070 0.009 0.000 2.934 198 H HA 0.233 4.789 4.556 0.001 0.000 0.273 198 H C 0.637 175.973 175.328 0.014 0.000 1.121 198 H CA 0.163 56.218 56.048 0.011 0.000 1.451 198 H CB 1.012 30.786 29.762 0.020 0.000 1.469 198 H HN 0.220 nan 8.280 nan 0.000 0.476 199 T N 3.591 118.025 114.554 -0.200 0.000 2.708 199 T HA -0.161 4.190 4.350 0.001 0.000 0.266 199 T C 2.228 176.900 174.700 -0.046 0.000 1.037 199 T CA 1.322 63.363 62.100 -0.099 0.000 1.146 199 T CB -0.089 68.713 68.868 -0.110 0.000 0.865 199 T HN 0.686 nan 8.240 nan 0.000 0.435 200 A N 1.506 124.264 122.820 -0.103 0.000 1.940 200 A HA -0.138 4.182 4.320 0.001 0.000 0.219 200 A C 2.555 180.233 177.584 0.157 0.000 1.176 200 A CA 2.093 54.154 52.037 0.040 0.000 0.631 200 A CB -1.221 17.816 19.000 0.061 0.000 0.814 200 A HN 0.503 nan 8.150 nan 0.000 0.446 201 T N -0.589 114.152 114.554 0.311 0.000 2.812 201 T HA -0.085 4.266 4.350 0.001 0.000 0.264 201 T C 1.956 176.757 174.700 0.168 0.000 1.042 201 T CA 1.375 63.612 62.100 0.228 0.000 1.140 201 T CB -0.157 68.829 68.868 0.198 0.000 0.870 201 T HN 0.567 nan 8.240 nan 0.000 0.445 202 K N 1.070 121.555 120.400 0.141 0.000 2.074 202 K HA -0.211 4.109 4.320 0.001 0.000 0.209 202 K C 2.328 179.008 176.600 0.134 0.000 1.048 202 K CA 1.700 58.061 56.287 0.123 0.000 0.926 202 K CB -0.092 32.451 32.500 0.073 0.000 0.713 202 K HN 0.387 nan 8.250 nan 0.000 0.444 203 E N 0.004 120.259 120.200 0.092 0.000 2.072 203 E HA -0.156 4.194 4.350 0.001 0.000 0.191 203 E C 2.116 178.761 176.600 0.074 0.000 0.985 203 E CA 1.176 57.615 56.400 0.065 0.000 0.801 203 E CB 0.034 29.759 29.700 0.041 0.000 0.750 203 E HN 0.320 nan 8.360 nan 0.000 0.452 204 M N -0.454 119.205 119.600 0.099 0.000 2.117 204 M HA -0.196 4.285 4.480 0.001 0.000 0.262 204 M C 2.183 178.552 176.300 0.115 0.000 1.065 204 M CA 1.355 56.712 55.300 0.096 0.000 1.114 204 M CB -0.300 32.365 32.600 0.108 0.000 1.361 204 M HN 0.253 nan 8.290 nan 0.000 0.408 205 Y N 1.261 121.575 120.300 0.024 0.000 2.200 205 Y HA -0.194 4.357 4.550 0.000 0.000 0.290 205 Y C 2.295 178.202 175.900 0.011 0.000 1.137 205 Y CA 1.545 59.655 58.100 0.017 0.000 1.163 205 Y CB -0.205 38.262 38.460 0.011 0.000 0.988 205 Y HN 0.162 nan 8.280 nan 0.000 0.518 206 E N 0.038 120.224 120.200 -0.023 0.000 2.085 206 E HA -0.239 4.112 4.350 0.001 0.000 0.194 206 E C 2.035 178.562 176.600 -0.122 0.000 0.994 206 E CA 1.560 57.900 56.400 -0.101 0.000 0.801 206 E CB -0.108 29.590 29.700 -0.003 0.000 0.743 206 E HN 0.620 nan 8.360 nan 0.000 0.453 207 Q N 0.105 119.866 119.800 -0.064 0.000 2.079 207 Q HA -0.131 4.209 4.340 0.001 0.000 0.200 207 Q C 2.218 178.171 176.000 -0.077 0.000 0.974 207 Q CA 0.828 56.600 55.803 -0.052 0.000 0.840 207 Q CB -0.472 28.256 28.738 -0.017 0.000 0.898 207 Q HN 0.248 nan 8.270 nan 0.000 0.430 208 R N 1.233 121.675 120.500 -0.097 0.000 2.096 208 R HA -0.108 4.233 4.340 0.001 0.000 0.235 208 R C 2.137 178.347 176.300 -0.149 0.000 1.127 208 R CA 1.394 57.435 56.100 -0.098 0.000 0.968 208 R CB -0.150 30.111 30.300 -0.064 0.000 0.861 208 R HN 0.418 nan 8.270 nan 0.000 0.440 209 I N -1.203 119.211 120.570 -0.261 0.000 3.883 209 I HA 0.121 4.291 4.170 0.001 0.000 0.326 209 I C 1.416 177.442 176.117 -0.152 0.000 1.283 209 I CA 0.366 61.519 61.300 -0.245 0.000 1.161 209 I CB 0.369 38.116 38.000 -0.421 0.000 1.012 209 I HN -0.020 nan 8.210 nan 0.000 0.421 210 S N 0.412 116.039 115.700 -0.121 0.000 2.481 210 S HA -0.004 4.466 4.470 0.001 0.000 0.231 210 S C 1.603 176.170 174.600 -0.056 0.000 0.996 210 S CA 0.409 58.562 58.200 -0.079 0.000 0.942 210 S CB -0.231 62.931 63.200 -0.063 0.000 0.768 210 S HN 0.522 nan 8.310 nan 0.000 0.520 211 Q N 1.047 120.815 119.800 -0.054 0.000 2.220 211 Q HA 0.458 4.798 4.340 0.001 0.000 0.205 211 Q C 0.317 176.296 176.000 -0.034 0.000 0.865 211 Q CA -0.021 55.759 55.803 -0.038 0.000 0.960 211 Q CB 0.078 28.797 28.738 -0.032 0.000 1.097 211 Q HN 0.879 nan 8.270 nan 0.000 0.493 212 I N -2.974 117.572 120.570 -0.040 0.000 2.740 212 I HA 0.517 4.687 4.170 0.001 0.000 0.303 212 I C -0.381 175.718 176.117 -0.029 0.000 1.044 212 I CA -1.453 59.827 61.300 -0.033 0.000 1.064 212 I CB 1.763 39.743 38.000 -0.034 0.000 1.249 212 I HN -0.285 nan 8.210 nan 0.000 0.433 213 R N 3.773 124.260 120.500 -0.022 0.000 2.343 213 R HA 0.254 4.594 4.340 0.001 0.000 0.326 213 R C -0.554 175.737 176.300 -0.016 0.000 1.055 213 R CA -0.334 55.755 56.100 -0.018 0.000 0.961 213 R CB 0.330 30.620 30.300 -0.016 0.000 0.978 213 R HN 0.550 nan 8.270 nan 0.000 0.443 214 K N 2.708 123.100 120.400 -0.013 0.000 2.202 214 K HA 0.171 4.491 4.320 0.001 0.000 0.264 214 K C 0.228 176.831 176.600 0.005 0.000 1.010 214 K CA -0.476 55.808 56.287 -0.004 0.000 0.940 214 K CB 0.699 33.197 32.500 -0.003 0.000 0.983 214 K HN 0.289 nan 8.250 nan 0.000 0.475 215 L N 2.564 123.795 121.223 0.015 0.000 2.483 215 L HA -0.046 4.294 4.340 0.001 0.000 0.275 215 L C 0.657 177.541 176.870 0.023 0.000 1.220 215 L CA 0.054 54.905 54.840 0.019 0.000 0.833 215 L CB 0.082 42.160 42.059 0.031 0.000 1.102 215 L HN 0.441 nan 8.230 nan 0.000 0.490 216 Q N 0.996 120.809 119.800 0.020 0.000 2.226 216 Q HA 0.307 4.647 4.340 0.001 0.000 0.256 216 Q C 0.771 176.789 176.000 0.029 0.000 0.962 216 Q CA -0.195 55.621 55.803 0.022 0.000 0.887 216 Q CB 1.763 30.510 28.738 0.015 0.000 1.282 216 Q HN 0.765 nan 8.270 nan 0.000 0.449 217 A N 1.967 124.805 122.820 0.031 0.000 1.948 217 A HA -0.307 4.013 4.320 0.001 0.000 0.220 217 A C 1.869 179.472 177.584 0.032 0.000 1.177 217 A CA 2.335 54.393 52.037 0.035 0.000 0.636 217 A CB -0.517 18.503 19.000 0.034 0.000 0.815 217 A HN 0.835 nan 8.150 nan 0.000 0.449 218 Q N -0.827 118.989 119.800 0.026 0.000 2.170 218 Q HA -0.219 4.122 4.340 0.001 0.000 0.203 218 Q C 0.979 176.994 176.000 0.026 0.000 0.976 218 Q CA 1.562 57.379 55.803 0.025 0.000 0.858 218 Q CB -0.522 28.228 28.738 0.020 0.000 0.907 218 Q HN 0.548 nan 8.270 nan 0.000 0.433 219 D N 1.339 121.754 120.400 0.024 0.000 2.117 219 D HA -0.111 4.529 4.640 0.001 0.000 0.197 219 D C 1.988 178.308 176.300 0.033 0.000 0.987 219 D CA 0.987 55.001 54.000 0.023 0.000 0.829 219 D CB -0.004 40.806 40.800 0.018 0.000 0.961 219 D HN 0.319 nan 8.370 nan 0.000 0.460 220 I N 1.216 121.809 120.570 0.038 0.000 2.353 220 I HA -0.085 4.085 4.170 0.001 0.000 0.248 220 I C 2.523 178.669 176.117 0.047 0.000 1.119 220 I CA 0.374 61.702 61.300 0.046 0.000 1.417 220 I CB -1.524 36.506 38.000 0.049 0.000 1.078 220 I HN -0.139 nan 8.210 nan 0.000 0.421 221 A N 0.836 123.681 122.820 0.042 0.000 1.908 221 A HA -0.260 4.060 4.320 0.001 0.000 0.218 221 A C 2.300 179.913 177.584 0.048 0.000 1.181 221 A CA 2.096 54.157 52.037 0.041 0.000 0.627 221 A CB -0.617 18.404 19.000 0.034 0.000 0.818 221 A HN 0.390 nan 8.150 nan 0.000 0.445 222 E N 0.302 120.531 120.200 0.049 0.000 2.110 222 E HA -0.062 4.289 4.350 0.001 0.000 0.193 222 E C 2.007 178.665 176.600 0.096 0.000 0.988 222 E CA 1.556 57.993 56.400 0.060 0.000 0.804 222 E CB -0.526 29.199 29.700 0.041 0.000 0.745 222 E HN 0.473 nan 8.360 nan 0.000 0.458 223 A N 0.049 122.923 122.820 0.090 0.000 1.877 223 A HA -0.153 4.168 4.320 0.001 0.000 0.216 223 A C 2.512 180.182 177.584 0.142 0.000 1.186 223 A CA 1.781 53.898 52.037 0.133 0.000 0.620 223 A CB -0.861 18.197 19.000 0.096 0.000 0.822 223 A HN 0.189 nan 8.150 nan 0.000 0.443 224 V N 0.089 120.052 119.914 0.081 0.000 2.287 224 V HA -0.276 3.845 4.120 0.001 0.000 0.248 224 V C 2.654 178.771 176.094 0.038 0.000 1.053 224 V CA 2.313 64.641 62.300 0.048 0.000 1.027 224 V CB -0.861 30.982 31.823 0.035 0.000 0.646 224 V HN 0.616 nan 8.190 nan 0.000 0.447 225 R N -0.952 119.583 120.500 0.058 0.000 2.083 225 R HA -0.232 4.108 4.340 0.001 0.000 0.237 225 R C 2.439 178.774 176.300 0.058 0.000 1.137 225 R CA 2.278 58.409 56.100 0.051 0.000 0.951 225 R CB -0.519 29.817 30.300 0.060 0.000 0.851 225 R HN 0.637 nan 8.270 nan 0.000 0.434 226 Y N 0.671 120.973 120.300 0.003 0.000 2.128 226 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 226 Y C 2.033 177.929 175.900 -0.006 0.000 1.154 226 Y CA 1.656 59.756 58.100 -0.001 0.000 1.149 226 Y CB -0.659 37.802 38.460 0.001 0.000 0.976 226 Y HN 0.148 nan 8.280 nan 0.000 0.505 227 A N 0.201 122.818 122.820 -0.338 0.000 1.877 227 A HA -0.143 4.177 4.320 0.001 0.000 0.216 227 A C 2.330 179.752 177.584 -0.271 0.000 1.186 227 A CA 2.651 54.448 52.037 -0.400 0.000 0.620 227 A CB -1.603 17.309 19.000 -0.147 0.000 0.822 227 A HN 0.699 nan 8.150 nan 0.000 0.443 228 V N -2.057 117.770 119.914 -0.145 0.000 2.871 228 V HA -0.066 4.055 4.120 0.001 0.000 0.256 228 V C 2.079 178.121 176.094 -0.086 0.000 1.082 228 V CA 2.193 64.440 62.300 -0.089 0.000 1.105 228 V CB -1.441 30.361 31.823 -0.036 0.000 0.713 228 V HN 0.663 nan 8.190 nan 0.000 0.473 229 T N -1.639 112.854 114.554 -0.102 0.000 3.107 229 T HA 0.487 4.837 4.350 0.001 0.000 0.249 229 T C 0.941 175.579 174.700 -0.104 0.000 1.096 229 T CA 0.440 62.499 62.100 -0.069 0.000 1.012 229 T CB -0.306 68.548 68.868 -0.023 0.000 0.977 229 T HN 0.955 nan 8.240 nan 0.000 0.527 230 A N 2.992 125.687 122.820 -0.207 0.000 2.483 230 A HA 0.507 4.828 4.320 0.001 0.000 0.238 230 A C -2.088 175.388 177.584 -0.181 0.000 1.070 230 A CA -1.151 50.746 52.037 -0.233 0.000 0.770 230 A CB -0.392 18.384 19.000 -0.373 0.000 1.008 230 A HN 0.316 nan 8.150 nan 0.000 0.497 231 P HA 0.008 nan 4.420 nan 0.000 0.269 231 P C 0.929 178.078 177.300 -0.251 0.000 1.215 231 P CA -0.026 62.965 63.100 -0.181 0.000 0.780 231 P CB 0.265 31.841 31.700 -0.207 0.000 0.898 232 H N 2.623 121.612 119.070 -0.135 0.000 2.422 232 H HA -0.194 4.362 4.556 0.000 0.000 0.298 232 H C 1.563 176.840 175.328 -0.086 0.000 1.098 232 H CA 1.709 57.706 56.048 -0.086 0.000 1.315 232 H CB 0.037 29.792 29.762 -0.013 0.000 1.382 232 H HN 0.580 nan 8.280 nan 0.000 0.523 233 H N -0.965 118.096 119.070 -0.014 0.000 2.545 233 H HA 0.213 4.769 4.556 0.001 0.000 0.282 233 H C 0.177 175.453 175.328 -0.086 0.000 1.020 233 H CA 0.616 56.637 56.048 -0.046 0.000 1.243 233 H CB -0.119 29.648 29.762 0.009 0.000 1.377 233 H HN 0.255 nan 8.280 nan 0.000 0.581 234 A N 1.489 124.027 122.820 -0.471 0.000 2.271 234 A HA 0.427 4.747 4.320 0.001 0.000 0.317 234 A C -0.382 177.060 177.584 -0.236 0.000 1.245 234 A CA -0.574 51.287 52.037 -0.292 0.000 0.857 234 A CB 0.877 19.674 19.000 -0.338 0.000 1.175 234 A HN 0.274 nan 8.150 nan 0.000 0.512 235 T N 2.695 117.160 114.554 -0.149 0.000 2.770 235 T HA 0.337 4.687 4.350 0.001 0.000 0.297 235 T C -0.063 174.608 174.700 -0.048 0.000 0.997 235 T CA -0.144 61.889 62.100 -0.113 0.000 0.949 235 T CB 0.630 69.444 68.868 -0.089 0.000 0.941 235 T HN 0.381 nan 8.240 nan 0.000 0.457 236 V N 4.984 124.855 119.914 -0.071 0.000 2.287 236 V HA 0.057 4.177 4.120 0.001 0.000 0.246 236 V C 1.430 177.542 176.094 0.031 0.000 1.165 236 V CA -0.076 62.213 62.300 -0.019 0.000 1.088 236 V CB -0.574 31.199 31.823 -0.083 0.000 1.242 236 V HN 0.879 nan 8.190 nan 0.000 0.497 237 H N 3.104 122.154 119.070 -0.032 0.000 2.428 237 H HA 0.123 4.680 4.556 0.000 0.000 0.296 237 H C 0.703 176.017 175.328 -0.023 0.000 1.062 237 H CA 1.367 57.393 56.048 -0.036 0.000 1.350 237 H CB 0.512 30.250 29.762 -0.040 0.000 1.403 237 H HN 0.670 nan 8.280 nan 0.000 0.533 238 E N -0.099 120.058 120.200 -0.072 0.000 2.278 238 E HA 0.353 4.703 4.350 0.001 0.000 0.272 238 E C -1.193 175.416 176.600 0.016 0.000 0.890 238 E CA -0.469 55.867 56.400 -0.106 0.000 0.770 238 E CB 2.439 32.077 29.700 -0.103 0.000 1.212 238 E HN 0.156 nan 8.360 nan 0.000 0.415 239 I N 3.371 123.959 120.570 0.029 0.000 2.410 239 I HA 0.293 4.463 4.170 0.001 0.000 0.286 239 I C -1.060 175.150 176.117 0.155 0.000 1.009 239 I CA -0.810 60.552 61.300 0.103 0.000 1.111 239 I CB 1.068 39.138 38.000 0.117 0.000 1.262 239 I HN 0.396 nan 8.210 nan 0.000 0.443 240 F N 8.661 128.599 119.950 -0.020 0.000 2.332 240 F HA 0.545 5.072 4.527 0.000 0.000 0.368 240 F C -0.656 175.135 175.800 -0.015 0.000 1.110 240 F CA -1.630 56.355 58.000 -0.026 0.000 1.087 240 F CB 0.948 39.929 39.000 -0.030 0.000 1.235 240 F HN 0.278 nan 8.300 nan 0.000 0.470 241 I N 7.370 128.076 120.570 0.227 0.000 2.389 241 I HA 0.496 4.666 4.170 0.001 0.000 0.288 241 I C -1.026 175.080 176.117 -0.018 0.000 0.999 241 I CA -0.452 60.862 61.300 0.023 0.000 1.129 241 I CB 0.792 38.819 38.000 0.044 0.000 1.288 241 I HN 0.572 nan 8.210 nan 0.000 0.444 242 R N 6.685 127.098 120.500 -0.145 0.000 2.778 242 R HA 0.569 4.910 4.340 0.001 0.000 0.277 242 R C -2.602 173.656 176.300 -0.071 0.000 0.977 242 R CA -1.827 54.195 56.100 -0.130 0.000 0.950 242 R CB 1.338 31.478 30.300 -0.267 0.000 1.165 242 R HN 0.395 nan 8.270 nan 0.000 0.474 243 P HA 0.060 nan 4.420 nan 0.000 0.271 243 P C 0.145 177.418 177.300 -0.045 0.000 1.220 243 P CA 0.018 63.100 63.100 -0.029 0.000 0.768 243 P CB 0.768 32.461 31.700 -0.012 0.000 0.848 244 T N 0.313 114.841 114.554 -0.044 0.000 2.803 244 T HA -0.136 4.215 4.350 0.001 0.000 0.269 244 T C 0.885 175.564 174.700 -0.036 0.000 1.052 244 T CA 1.504 63.577 62.100 -0.045 0.000 1.136 244 T CB -0.487 68.358 68.868 -0.039 0.000 0.864 244 T HN 0.448 nan 8.240 nan 0.000 0.467 245 D N 0.801 121.184 120.400 -0.029 0.000 2.347 245 D HA 0.019 4.659 4.640 0.001 0.000 0.215 245 D C 0.974 177.261 176.300 -0.022 0.000 0.976 245 D CA 0.513 54.499 54.000 -0.024 0.000 0.884 245 D CB -0.028 40.758 40.800 -0.022 0.000 0.915 245 D HN 0.448 nan 8.370 nan 0.000 0.526 246 Q N 1.119 120.905 119.800 -0.024 0.000 2.372 246 Q HA 0.305 4.646 4.340 0.001 0.000 0.259 246 Q C -0.338 175.653 176.000 -0.015 0.000 0.993 246 Q CA -0.450 55.344 55.803 -0.015 0.000 0.854 246 Q CB 1.434 30.168 28.738 -0.007 0.000 1.231 246 Q HN -0.172 nan 8.270 nan 0.000 0.462 247 V N 0.000 119.910 119.914 -0.007 0.000 2.409 247 V HA 0.000 4.120 4.120 0.001 0.000 0.244 247 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 247 V CB 0.000 31.824 31.823 0.002 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556