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_C DATA FIRST_RESID 2 DATA SEQUENCE PSALQGKVAL ITGASSGIGE ATARALAAEG AAVAIAARRV EKLRALGDEL DATA SEQUENCE TAAGAKVHVL ELDVADRQGV DAAVASTVEA LGGLDILVNN AGIMLLGPVE DATA SEQUENCE DADTTDWTRM IDTNLLGLMY MTRAALPHLL RSKGTVVQMS SIAGRVNVRN DATA SEQUENCE AAVYQATKFG VNAFSETLRQ EVTERGVRVV VIEPGTTDTE LRGHITHTAT DATA SEQUENCE KEMYEQRISQ IRKLQAQDIA EAVRYAVTAP HHATVHEIFI RPTDQV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.013 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.708 31.700 0.014 0.000 0.726 3 S N 0.010 115.717 115.700 0.012 0.000 2.381 3 S HA 0.501 4.972 4.470 0.000 0.000 0.193 3 S C 0.493 175.100 174.600 0.010 0.000 1.287 3 S CA 0.168 58.375 58.200 0.011 0.000 1.199 3 S CB 1.186 64.392 63.200 0.009 0.000 1.214 3 S HN 0.670 nan 8.310 nan 0.000 0.444 4 A N 1.895 124.722 122.820 0.011 0.000 2.168 4 A HA 0.219 4.540 4.320 0.000 0.000 0.215 4 A C 1.042 178.629 177.584 0.005 0.000 1.152 4 A CA 0.925 52.967 52.037 0.009 0.000 0.716 4 A CB -0.206 18.799 19.000 0.009 0.000 0.794 4 A HN 0.695 nan 8.150 nan 0.000 0.465 5 L N -0.516 120.710 121.223 0.006 0.000 3.168 5 L HA 0.186 4.526 4.340 0.000 0.000 0.277 5 L C 0.308 177.180 176.870 0.005 0.000 1.245 5 L CA -0.535 54.308 54.840 0.005 0.000 1.035 5 L CB 0.190 42.253 42.059 0.006 0.000 1.399 5 L HN 0.271 nan 8.230 nan 0.000 0.580 6 Q N 1.348 121.151 119.800 0.005 0.000 2.283 6 Q HA 0.202 4.542 4.340 0.000 0.000 0.301 6 Q C 1.335 177.336 176.000 0.001 0.000 1.063 6 Q CA 1.532 57.337 55.803 0.004 0.000 0.952 6 Q CB 0.618 29.359 28.738 0.004 0.000 1.166 6 Q HN 0.430 nan 8.270 nan 0.000 0.381 7 G N 2.860 111.660 108.800 0.001 0.000 2.184 7 G HA2 -0.240 3.721 3.960 0.000 0.000 0.264 7 G HA3 -0.240 3.721 3.960 0.000 0.000 0.264 7 G C -0.246 174.653 174.900 -0.002 0.000 0.975 7 G CA 0.385 45.484 45.100 -0.002 0.000 0.642 7 G HN 0.533 nan 8.290 nan 0.000 0.536 8 K N 0.058 120.458 120.400 0.000 0.000 2.098 8 K HA 0.672 4.993 4.320 0.000 0.000 0.261 8 K C 0.080 176.681 176.600 0.002 0.000 0.987 8 K CA -0.632 55.655 56.287 0.001 0.000 0.916 8 K CB 2.192 34.694 32.500 0.003 0.000 1.039 8 K HN 0.138 nan 8.250 nan 0.000 0.455 9 V N 1.255 121.171 119.914 0.002 0.000 2.448 9 V HA 0.491 4.611 4.120 0.000 0.000 0.295 9 V C -0.391 175.709 176.094 0.010 0.000 1.025 9 V CA -0.987 61.314 62.300 0.003 0.000 0.859 9 V CB 1.444 33.262 31.823 -0.009 0.000 0.988 9 V HN 0.839 nan 8.190 nan 0.000 0.431 10 A N 5.280 128.109 122.820 0.015 0.000 2.331 10 A HA 0.844 5.164 4.320 0.000 0.000 0.320 10 A C -1.113 176.486 177.584 0.025 0.000 1.138 10 A CA -0.538 51.511 52.037 0.020 0.000 0.790 10 A CB 1.288 20.300 19.000 0.020 0.000 1.206 10 A HN 0.798 nan 8.150 nan 0.000 0.470 11 L N 3.706 124.945 121.223 0.027 0.000 2.287 11 L HA 0.739 5.080 4.340 0.000 0.000 0.287 11 L C -1.236 175.652 176.870 0.029 0.000 1.022 11 L CA -0.517 54.341 54.840 0.030 0.000 0.814 11 L CB 0.517 42.593 42.059 0.030 0.000 1.217 11 L HN 0.505 nan 8.230 nan 0.000 0.420 12 I N 4.507 125.092 120.570 0.026 0.000 2.382 12 I HA 0.409 4.579 4.170 0.000 0.000 0.286 12 I C 0.474 176.603 176.117 0.021 0.000 1.002 12 I CA -0.252 61.063 61.300 0.024 0.000 1.135 12 I CB 1.828 39.842 38.000 0.023 0.000 1.288 12 I HN 0.735 nan 8.210 nan 0.000 0.448 13 T N 1.749 116.317 114.554 0.023 0.000 2.913 13 T HA 0.575 4.925 4.350 0.000 0.000 0.287 13 T C 0.948 175.659 174.700 0.019 0.000 1.008 13 T CA -0.056 62.056 62.100 0.019 0.000 1.067 13 T CB 1.428 70.309 68.868 0.023 0.000 0.996 13 T HN 1.205 nan 8.240 nan 0.000 0.513 14 G N 0.712 109.521 108.800 0.015 0.000 2.272 14 G HA2 -0.024 3.936 3.960 0.000 0.000 0.280 14 G HA3 -0.024 3.936 3.960 0.000 0.000 0.280 14 G C 0.695 175.608 174.900 0.022 0.000 1.067 14 G CA 0.001 45.112 45.100 0.018 0.000 0.902 14 G HN 1.503 nan 8.290 nan 0.000 0.500 15 A N -0.218 122.612 122.820 0.016 0.000 2.218 15 A HA 0.470 4.790 4.320 0.000 0.000 0.209 15 A C 2.369 179.963 177.584 0.016 0.000 1.168 15 A CA 1.673 53.720 52.037 0.016 0.000 0.804 15 A CB -0.240 18.767 19.000 0.011 0.000 0.834 15 A HN 1.598 nan 8.150 nan 0.000 0.482 16 S N -0.222 115.489 115.700 0.017 0.000 2.489 16 S HA 0.143 4.613 4.470 0.000 0.000 0.228 16 S C 0.802 175.418 174.600 0.026 0.000 0.995 16 S CA 0.608 58.819 58.200 0.018 0.000 0.934 16 S CB -0.503 62.707 63.200 0.017 0.000 0.771 16 S HN 1.088 nan 8.310 nan 0.000 0.522 17 S N -1.501 114.219 115.700 0.033 0.000 2.661 17 S HA 0.712 5.182 4.470 0.000 0.000 0.268 17 S C 0.489 175.113 174.600 0.041 0.000 1.162 17 S CA -0.405 57.818 58.200 0.038 0.000 0.817 17 S CB 0.679 63.910 63.200 0.051 0.000 1.141 17 S HN 1.496 nan 8.310 nan 0.000 0.477 18 G N 1.216 110.040 108.800 0.041 0.000 2.596 18 G HA2 -0.289 3.671 3.960 0.000 0.000 0.295 18 G HA3 -0.289 3.671 3.960 0.000 0.000 0.295 18 G C 0.705 175.629 174.900 0.040 0.000 1.240 18 G CA 0.497 45.623 45.100 0.044 0.000 0.985 18 G HN 1.278 nan 8.290 nan 0.000 0.555 19 I N 1.718 122.316 120.570 0.045 0.000 2.226 19 I HA -0.065 4.105 4.170 0.000 0.000 0.245 19 I C 3.069 179.208 176.117 0.037 0.000 1.100 19 I CA 1.983 63.308 61.300 0.042 0.000 1.374 19 I CB -0.651 37.378 38.000 0.049 0.000 1.057 19 I HN 0.629 nan 8.210 nan 0.000 0.413 20 G N -0.076 108.745 108.800 0.036 0.000 2.408 20 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 20 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 20 G C 1.538 176.454 174.900 0.027 0.000 1.150 20 G CA 0.743 45.862 45.100 0.031 0.000 0.776 20 G HN 0.460 nan 8.290 nan 0.000 0.542 21 E N 0.528 120.744 120.200 0.027 0.000 2.051 21 E HA -0.070 4.280 4.350 0.000 0.000 0.192 21 E C 2.776 179.390 176.600 0.023 0.000 0.991 21 E CA 1.060 57.474 56.400 0.023 0.000 0.799 21 E CB -0.262 29.452 29.700 0.023 0.000 0.748 21 E HN 0.313 nan 8.360 nan 0.000 0.449 22 A N 0.285 123.120 122.820 0.025 0.000 1.902 22 A HA -0.164 4.156 4.320 0.000 0.000 0.217 22 A C 2.381 179.980 177.584 0.025 0.000 1.181 22 A CA 2.055 54.107 52.037 0.025 0.000 0.623 22 A CB -0.923 18.092 19.000 0.026 0.000 0.818 22 A HN 0.362 nan 8.150 nan 0.000 0.443 23 T N 0.254 114.824 114.554 0.027 0.000 2.777 23 T HA 0.014 4.364 4.350 0.000 0.000 0.266 23 T C 2.245 176.960 174.700 0.025 0.000 1.040 23 T CA 1.490 63.606 62.100 0.028 0.000 1.141 23 T CB -0.453 68.432 68.868 0.029 0.000 0.868 23 T HN 0.595 nan 8.240 nan 0.000 0.444 24 A N 2.020 124.854 122.820 0.023 0.000 1.908 24 A HA -0.152 4.168 4.320 0.000 0.000 0.218 24 A C 2.386 179.982 177.584 0.020 0.000 1.181 24 A CA 1.445 53.495 52.037 0.021 0.000 0.627 24 A CB -0.505 18.507 19.000 0.019 0.000 0.818 24 A HN 0.423 nan 8.150 nan 0.000 0.445 25 R N -0.555 119.957 120.500 0.019 0.000 2.081 25 R HA -0.099 4.242 4.340 0.000 0.000 0.235 25 R C 2.500 178.811 176.300 0.019 0.000 1.131 25 R CA 1.276 57.387 56.100 0.018 0.000 0.960 25 R CB -0.522 29.788 30.300 0.017 0.000 0.856 25 R HN 0.515 nan 8.270 nan 0.000 0.436 26 A N 1.326 124.159 122.820 0.021 0.000 1.902 26 A HA -0.108 4.213 4.320 0.000 0.000 0.217 26 A C 2.213 179.811 177.584 0.022 0.000 1.181 26 A CA 1.124 53.175 52.037 0.023 0.000 0.623 26 A CB -0.481 18.535 19.000 0.027 0.000 0.818 26 A HN 0.159 nan 8.150 nan 0.000 0.443 27 L N -0.933 120.302 121.223 0.021 0.000 2.056 27 L HA -0.143 4.197 4.340 0.000 0.000 0.207 27 L C 3.108 179.988 176.870 0.017 0.000 1.078 27 L CA 0.966 55.818 54.840 0.019 0.000 0.749 27 L CB -0.625 41.446 42.059 0.019 0.000 0.901 27 L HN 0.431 nan 8.230 nan 0.000 0.433 28 A N 0.297 123.128 122.820 0.017 0.000 1.940 28 A HA -0.193 4.127 4.320 0.000 0.000 0.219 28 A C 2.501 180.094 177.584 0.015 0.000 1.176 28 A CA 1.776 53.823 52.037 0.016 0.000 0.631 28 A CB -0.667 18.343 19.000 0.017 0.000 0.814 28 A HN 0.407 nan 8.150 nan 0.000 0.446 29 A N -0.780 122.049 122.820 0.016 0.000 2.019 29 A HA -0.081 4.239 4.320 0.000 0.000 0.219 29 A C 1.706 179.299 177.584 0.015 0.000 1.164 29 A CA 1.492 53.538 52.037 0.015 0.000 0.644 29 A CB -0.252 18.758 19.000 0.016 0.000 0.805 29 A HN 0.408 nan 8.150 nan 0.000 0.449 30 E N -1.265 118.944 120.200 0.015 0.000 2.489 30 E HA 0.194 4.544 4.350 0.000 0.000 0.193 30 E C 1.186 177.793 176.600 0.012 0.000 1.057 30 E CA 0.658 57.067 56.400 0.014 0.000 0.866 30 E CB -0.034 29.675 29.700 0.015 0.000 0.916 30 E HN 0.772 nan 8.360 nan 0.000 0.500 31 G N 0.768 109.575 108.800 0.011 0.000 2.159 31 G HA2 -0.250 3.711 3.960 0.000 0.000 0.227 31 G HA3 -0.250 3.711 3.960 0.000 0.000 0.227 31 G C 0.477 175.382 174.900 0.009 0.000 0.986 31 G CA 0.058 45.164 45.100 0.010 0.000 0.651 31 G HN 0.474 nan 8.290 nan 0.000 0.523 32 A N 0.213 123.039 122.820 0.011 0.000 2.388 32 A HA 0.852 5.172 4.320 0.000 0.000 0.257 32 A C 0.906 178.497 177.584 0.012 0.000 1.095 32 A CA 0.876 52.919 52.037 0.011 0.000 0.791 32 A CB 0.631 19.638 19.000 0.012 0.000 1.029 32 A HN 2.061 nan 8.150 nan 0.000 0.489 33 A N 1.584 124.410 122.820 0.011 0.000 2.401 33 A HA 0.514 4.834 4.320 0.000 0.000 0.259 33 A C 0.234 177.831 177.584 0.022 0.000 1.103 33 A CA 0.178 52.224 52.037 0.015 0.000 0.789 33 A CB -0.197 18.808 19.000 0.008 0.000 1.035 33 A HN 2.033 nan 8.150 nan 0.000 0.491 34 V N 0.317 120.250 119.914 0.032 0.000 2.444 34 V HA 0.802 4.922 4.120 0.000 0.000 0.294 34 V C 0.149 176.277 176.094 0.057 0.000 1.022 34 V CA -0.435 61.887 62.300 0.036 0.000 0.850 34 V CB 0.888 32.728 31.823 0.028 0.000 0.992 34 V HN 1.400 nan 8.190 nan 0.000 0.426 35 A N 7.158 130.016 122.820 0.064 0.000 2.269 35 A HA 0.815 5.135 4.320 0.000 0.000 0.302 35 A C 0.007 177.608 177.584 0.030 0.000 1.266 35 A CA -0.618 51.468 52.037 0.081 0.000 0.894 35 A CB 0.110 19.185 19.000 0.125 0.000 1.147 35 A HN 1.435 nan 8.150 nan 0.000 0.537 36 I N 0.669 121.238 120.570 -0.001 0.000 2.339 36 I HA 0.781 4.951 4.170 0.000 0.000 0.290 36 I C 0.000 176.099 176.117 -0.031 0.000 0.994 36 I CA -0.646 60.648 61.300 -0.009 0.000 1.191 36 I CB 1.799 39.796 38.000 -0.006 0.000 1.343 36 I HN 0.505 nan 8.210 nan 0.000 0.458 37 A N 5.030 127.841 122.820 -0.015 0.000 2.343 37 A HA 1.018 5.339 4.320 0.000 0.000 0.316 37 A C -0.303 177.276 177.584 -0.008 0.000 1.104 37 A CA -0.049 51.977 52.037 -0.019 0.000 0.768 37 A CB 1.497 20.493 19.000 -0.007 0.000 1.213 37 A HN 1.406 nan 8.150 nan 0.000 0.456 38 A N 1.719 124.531 122.820 -0.012 0.000 2.410 38 A HA 0.640 4.960 4.320 0.000 0.000 0.300 38 A C 0.200 177.779 177.584 -0.010 0.000 1.077 38 A CA -0.388 51.645 52.037 -0.006 0.000 0.610 38 A CB 0.101 19.101 19.000 -0.000 0.000 1.371 38 A HN 0.701 nan 8.150 nan 0.000 0.510 39 R N -0.472 120.024 120.500 -0.007 0.000 2.128 39 R HA 0.132 4.472 4.340 0.000 0.000 0.211 39 R C 0.263 176.560 176.300 -0.005 0.000 1.067 39 R CA 0.540 56.636 56.100 -0.007 0.000 1.010 39 R CB -0.011 30.284 30.300 -0.009 0.000 0.922 39 R HN 0.544 nan 8.270 nan 0.000 0.457 40 R N 1.849 122.349 120.500 0.000 0.000 2.441 40 R HA 0.056 4.396 4.340 0.000 0.000 0.300 40 R C 0.912 177.211 176.300 -0.001 0.000 1.284 40 R CA -0.304 55.798 56.100 0.004 0.000 1.069 40 R CB 0.562 30.870 30.300 0.014 0.000 1.087 40 R HN 0.045 nan 8.270 nan 0.000 0.519 41 V N 2.038 121.948 119.914 -0.006 0.000 2.427 41 V HA -0.268 3.852 4.120 0.000 0.000 0.248 41 V C 1.644 177.733 176.094 -0.009 0.000 1.051 41 V CA 1.764 64.056 62.300 -0.013 0.000 1.048 41 V CB -0.429 31.384 31.823 -0.016 0.000 0.666 41 V HN 0.617 nan 8.190 nan 0.000 0.456 42 E N 1.243 121.442 120.200 -0.003 0.000 2.070 42 E HA -0.242 4.108 4.350 0.000 0.000 0.197 42 E C 2.071 178.672 176.600 0.001 0.000 1.004 42 E CA 1.450 57.849 56.400 -0.001 0.000 0.805 42 E CB -0.472 29.230 29.700 0.003 0.000 0.744 42 E HN 0.540 nan 8.360 nan 0.000 0.451 43 K N 0.323 120.725 120.400 0.004 0.000 2.097 43 K HA -0.004 4.316 4.320 0.000 0.000 0.205 43 K C 2.230 178.832 176.600 0.003 0.000 1.050 43 K CA 0.904 57.194 56.287 0.006 0.000 0.938 43 K CB -0.221 32.287 32.500 0.013 0.000 0.718 43 K HN 0.123 nan 8.250 nan 0.000 0.442 44 L N 0.771 121.992 121.223 -0.003 0.000 2.046 44 L HA -0.201 4.140 4.340 0.000 0.000 0.208 44 L C 2.582 179.445 176.870 -0.010 0.000 1.077 44 L CA 1.212 56.046 54.840 -0.009 0.000 0.747 44 L CB -0.360 41.687 42.059 -0.021 0.000 0.896 44 L HN 0.156 nan 8.230 nan 0.000 0.432 45 R N -0.094 120.400 120.500 -0.010 0.000 2.081 45 R HA -0.131 4.209 4.340 0.000 0.000 0.235 45 R C 2.347 178.646 176.300 -0.002 0.000 1.131 45 R CA 1.441 57.536 56.100 -0.008 0.000 0.960 45 R CB -0.647 29.649 30.300 -0.007 0.000 0.856 45 R HN 0.370 nan 8.270 nan 0.000 0.436 46 A N 1.458 124.278 122.820 0.000 0.000 1.877 46 A HA -0.168 4.152 4.320 0.000 0.000 0.216 46 A C 2.178 179.765 177.584 0.005 0.000 1.186 46 A CA 1.164 53.203 52.037 0.003 0.000 0.620 46 A CB -0.524 18.479 19.000 0.005 0.000 0.822 46 A HN 0.225 nan 8.150 nan 0.000 0.443 47 L N 0.101 121.326 121.223 0.005 0.000 2.046 47 L HA 0.006 4.346 4.340 0.000 0.000 0.208 47 L C 2.402 179.276 176.870 0.007 0.000 1.077 47 L CA 2.338 57.182 54.840 0.007 0.000 0.747 47 L CB -1.103 40.961 42.059 0.007 0.000 0.896 47 L HN 0.299 nan 8.230 nan 0.000 0.432 48 G N -1.084 107.718 108.800 0.004 0.000 2.440 48 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 48 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 48 G C 1.250 176.155 174.900 0.008 0.000 1.154 48 G CA 0.901 46.005 45.100 0.005 0.000 0.767 48 G HN 0.427 nan 8.290 nan 0.000 0.552 49 D N 0.258 120.662 120.400 0.007 0.000 2.104 49 D HA -0.092 4.548 4.640 0.000 0.000 0.194 49 D C 2.206 178.511 176.300 0.008 0.000 0.994 49 D CA 1.282 55.286 54.000 0.007 0.000 0.830 49 D CB -0.335 40.468 40.800 0.006 0.000 0.959 49 D HN 0.510 nan 8.370 nan 0.000 0.452 50 E N 0.217 120.421 120.200 0.008 0.000 2.038 50 E HA -0.148 4.203 4.350 0.000 0.000 0.195 50 E C 2.289 178.895 176.600 0.010 0.000 1.000 50 E CA 0.831 57.236 56.400 0.009 0.000 0.803 50 E CB -0.114 29.591 29.700 0.009 0.000 0.750 50 E HN 0.191 nan 8.360 nan 0.000 0.448 51 L N 0.084 121.313 121.223 0.011 0.000 2.056 51 L HA -0.157 4.184 4.340 0.000 0.000 0.207 51 L C 2.640 179.518 176.870 0.013 0.000 1.078 51 L CA 1.562 56.409 54.840 0.013 0.000 0.749 51 L CB -0.714 41.354 42.059 0.014 0.000 0.901 51 L HN 0.248 nan 8.230 nan 0.000 0.433 52 T N 0.195 114.757 114.554 0.013 0.000 2.720 52 T HA -0.181 4.169 4.350 0.000 0.000 0.268 52 T C 1.967 176.674 174.700 0.011 0.000 1.037 52 T CA 1.397 63.505 62.100 0.014 0.000 1.144 52 T CB -0.239 68.638 68.868 0.014 0.000 0.864 52 T HN 0.450 nan 8.240 nan 0.000 0.444 53 A N 1.089 123.915 122.820 0.010 0.000 2.067 53 A HA 0.314 4.634 4.320 0.000 0.000 0.219 53 A C 2.328 179.917 177.584 0.008 0.000 1.158 53 A CA 1.372 53.414 52.037 0.008 0.000 0.661 53 A CB -0.618 18.387 19.000 0.008 0.000 0.801 53 A HN 0.497 nan 8.150 nan 0.000 0.452 54 A N -1.805 121.021 122.820 0.009 0.000 2.278 54 A HA 0.436 4.756 4.320 0.000 0.000 0.212 54 A C 1.627 179.217 177.584 0.009 0.000 1.213 54 A CA 1.064 53.107 52.037 0.009 0.000 0.840 54 A CB -0.838 18.168 19.000 0.010 0.000 0.866 54 A HN 1.783 nan 8.150 nan 0.000 0.489 55 G N -2.163 106.642 108.800 0.009 0.000 2.157 55 G HA2 0.115 4.075 3.960 0.000 0.000 0.239 55 G HA3 0.115 4.075 3.960 0.000 0.000 0.239 55 G C 0.393 175.300 174.900 0.010 0.000 0.982 55 G CA 0.208 45.314 45.100 0.009 0.000 0.650 55 G HN 1.524 nan 8.290 nan 0.000 0.527 56 A N -0.232 122.595 122.820 0.012 0.000 2.286 56 A HA 0.744 5.064 4.320 0.000 0.000 0.286 56 A C 0.434 178.028 177.584 0.016 0.000 1.097 56 A CA 0.215 52.261 52.037 0.014 0.000 0.821 56 A CB 0.688 19.697 19.000 0.015 0.000 1.076 56 A HN 0.513 nan 8.150 nan 0.000 0.490 57 K N 1.259 121.669 120.400 0.017 0.000 2.253 57 K HA 0.532 4.853 4.320 0.000 0.000 0.277 57 K C -1.438 175.182 176.600 0.034 0.000 1.053 57 K CA -0.196 56.103 56.287 0.021 0.000 0.892 57 K CB 0.656 33.164 32.500 0.013 0.000 1.102 57 K HN 0.421 nan 8.250 nan 0.000 0.469 58 V N 3.756 123.698 119.914 0.046 0.000 2.656 58 V HA 0.251 4.371 4.120 0.000 0.000 0.307 58 V C -1.140 175.024 176.094 0.118 0.000 1.051 58 V CA -0.953 61.385 62.300 0.062 0.000 0.893 58 V CB 1.484 33.330 31.823 0.037 0.000 0.999 58 V HN 0.765 nan 8.190 nan 0.000 0.426 59 H N 2.884 121.952 119.070 -0.003 0.000 2.800 59 H HA 0.638 5.194 4.556 0.000 0.000 0.322 59 H C -1.076 174.250 175.328 -0.003 0.000 0.979 59 H CA -0.424 55.621 56.048 -0.005 0.000 1.277 59 H CB 1.632 31.387 29.762 -0.010 0.000 1.484 59 H HN 0.407 nan 8.280 nan 0.000 0.512 60 V N 7.366 127.100 119.914 -0.299 0.000 2.461 60 V HA 0.227 4.347 4.120 0.000 0.000 0.275 60 V C -0.044 175.825 176.094 -0.375 0.000 1.047 60 V CA -0.431 61.722 62.300 -0.244 0.000 0.955 60 V CB 0.807 32.558 31.823 -0.120 0.000 0.988 60 V HN 0.639 nan 8.190 nan 0.000 0.471 61 L N 4.679 125.758 121.223 -0.241 0.000 2.342 61 L HA 0.479 4.819 4.340 0.000 0.000 0.276 61 L C 0.195 177.010 176.870 -0.092 0.000 0.997 61 L CA -0.238 54.491 54.840 -0.184 0.000 0.838 61 L CB 1.748 43.726 42.059 -0.135 0.000 1.224 61 L HN 0.629 nan 8.230 nan 0.000 0.416 62 E N 4.360 124.516 120.200 -0.072 0.000 2.217 62 E HA 0.358 4.708 4.350 0.000 0.000 0.279 62 E C -1.400 175.184 176.600 -0.027 0.000 1.068 62 E CA -0.417 55.959 56.400 -0.040 0.000 0.882 62 E CB 0.936 30.617 29.700 -0.031 0.000 1.039 62 E HN 0.390 nan 8.360 nan 0.000 0.418 63 L N 5.008 126.221 121.223 -0.017 0.000 2.493 63 L HA 0.355 4.695 4.340 0.000 0.000 0.265 63 L C -1.618 175.253 176.870 0.002 0.000 0.954 63 L CA -0.641 54.196 54.840 -0.005 0.000 0.844 63 L CB 2.102 44.160 42.059 -0.002 0.000 1.302 63 L HN 0.388 nan 8.230 nan 0.000 0.405 64 D N 3.122 123.527 120.400 0.008 0.000 2.317 64 D HA 0.229 4.869 4.640 0.000 0.000 0.234 64 D C 1.174 177.495 176.300 0.035 0.000 1.112 64 D CA -0.056 53.953 54.000 0.016 0.000 0.840 64 D CB 1.848 42.657 40.800 0.015 0.000 1.078 64 D HN 0.501 nan 8.370 nan 0.000 0.486 65 V N 2.827 122.765 119.914 0.040 0.000 2.759 65 V HA -0.077 4.043 4.120 0.000 0.000 0.256 65 V C 1.902 178.073 176.094 0.129 0.000 1.080 65 V CA 1.591 63.933 62.300 0.070 0.000 1.101 65 V CB -0.949 30.901 31.823 0.045 0.000 0.698 65 V HN 0.502 nan 8.190 nan 0.000 0.477 66 A N 0.418 123.298 122.820 0.099 0.000 2.168 66 A HA -0.048 4.273 4.320 0.000 0.000 0.215 66 A C 1.264 178.966 177.584 0.198 0.000 1.152 66 A CA 1.087 53.208 52.037 0.141 0.000 0.716 66 A CB -0.583 18.459 19.000 0.070 0.000 0.794 66 A HN 0.617 nan 8.150 nan 0.000 0.465 67 D N -0.270 120.198 120.400 0.113 0.000 2.411 67 D HA 0.167 4.807 4.640 0.000 0.000 0.225 67 D C 1.218 177.494 176.300 -0.041 0.000 1.156 67 D CA -0.362 53.662 54.000 0.039 0.000 0.874 67 D CB 0.317 41.126 40.800 0.016 0.000 1.034 67 D HN 0.255 nan 8.370 nan 0.000 0.502 68 R N 2.809 123.187 120.500 -0.204 0.000 2.096 68 R HA -0.218 4.123 4.340 0.000 0.000 0.240 68 R C 1.510 177.653 176.300 -0.262 0.000 1.139 68 R CA 1.715 57.492 56.100 -0.538 0.000 0.952 68 R CB 0.164 30.020 30.300 -0.740 0.000 0.854 68 R HN 0.582 nan 8.270 nan 0.000 0.436 69 Q N -1.217 118.489 119.800 -0.156 0.000 2.119 69 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 69 Q C 2.090 178.058 176.000 -0.053 0.000 0.972 69 Q CA 1.364 57.114 55.803 -0.089 0.000 0.847 69 Q CB -0.161 28.541 28.738 -0.060 0.000 0.903 69 Q HN 0.546 nan 8.270 nan 0.000 0.433 70 G N 0.222 108.997 108.800 -0.041 0.000 2.422 70 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 70 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 70 G C 1.506 176.401 174.900 -0.008 0.000 1.146 70 G CA 0.736 45.826 45.100 -0.016 0.000 0.769 70 G HN 0.188 nan 8.290 nan 0.000 0.547 71 V N 1.384 121.290 119.914 -0.013 0.000 2.255 71 V HA -0.192 3.928 4.120 0.000 0.000 0.247 71 V C 2.640 178.740 176.094 0.010 0.000 1.051 71 V CA 2.309 64.615 62.300 0.011 0.000 1.018 71 V CB -0.420 31.421 31.823 0.030 0.000 0.641 71 V HN 0.295 nan 8.190 nan 0.000 0.445 72 D N 0.207 120.599 120.400 -0.014 0.000 2.123 72 D HA -0.168 4.472 4.640 0.000 0.000 0.196 72 D C 2.190 178.501 176.300 0.018 0.000 0.992 72 D CA 1.792 55.795 54.000 0.005 0.000 0.833 72 D CB -0.329 40.461 40.800 -0.017 0.000 0.954 72 D HN 0.464 nan 8.370 nan 0.000 0.455 73 A N 0.989 123.813 122.820 0.008 0.000 1.898 73 A HA -0.011 4.309 4.320 0.000 0.000 0.216 73 A C 2.328 179.928 177.584 0.026 0.000 1.181 73 A CA 2.126 54.172 52.037 0.015 0.000 0.620 73 A CB -0.631 18.374 19.000 0.009 0.000 0.819 73 A HN 0.239 nan 8.150 nan 0.000 0.442 74 A N -0.553 122.281 122.820 0.024 0.000 1.902 74 A HA 0.004 4.324 4.320 0.000 0.000 0.217 74 A C 2.228 179.834 177.584 0.036 0.000 1.181 74 A CA 1.778 53.835 52.037 0.033 0.000 0.623 74 A CB -0.893 18.120 19.000 0.021 0.000 0.818 74 A HN 0.368 nan 8.150 nan 0.000 0.443 75 V N -0.181 119.747 119.914 0.023 0.000 2.295 75 V HA -0.235 3.885 4.120 0.000 0.000 0.246 75 V C 3.063 179.118 176.094 -0.065 0.000 1.049 75 V CA 1.925 64.218 62.300 -0.011 0.000 1.024 75 V CB -1.198 30.643 31.823 0.030 0.000 0.648 75 V HN 0.614 nan 8.190 nan 0.000 0.447 76 A N -0.839 121.974 122.820 -0.011 0.000 1.902 76 A HA -0.240 4.080 4.320 0.000 0.000 0.217 76 A C 2.553 180.122 177.584 -0.025 0.000 1.181 76 A CA 2.250 54.279 52.037 -0.012 0.000 0.623 76 A CB -0.775 18.242 19.000 0.028 0.000 0.818 76 A HN 0.474 nan 8.150 nan 0.000 0.443 77 S N -1.052 114.659 115.700 0.019 0.000 2.368 77 S HA -0.133 4.337 4.470 0.000 0.000 0.225 77 S C 2.073 176.661 174.600 -0.020 0.000 1.030 77 S CA 2.129 60.365 58.200 0.060 0.000 0.999 77 S CB -0.550 62.767 63.200 0.196 0.000 0.844 77 S HN 0.643 nan 8.310 nan 0.000 0.459 78 T N 1.543 116.109 114.554 0.019 0.000 2.708 78 T HA -0.055 4.295 4.350 0.000 0.000 0.266 78 T C 1.836 176.449 174.700 -0.144 0.000 1.037 78 T CA 1.589 63.675 62.100 -0.025 0.000 1.146 78 T CB -0.500 68.382 68.868 0.024 0.000 0.865 78 T HN 0.269 nan 8.240 nan 0.000 0.435 79 V N 1.357 121.166 119.914 -0.175 0.000 2.427 79 V HA -0.133 3.987 4.120 0.000 0.000 0.248 79 V C 2.509 178.527 176.094 -0.127 0.000 1.051 79 V CA 1.684 63.870 62.300 -0.190 0.000 1.048 79 V CB -0.554 31.063 31.823 -0.343 0.000 0.666 79 V HN 0.545 nan 8.190 nan 0.000 0.456 80 E N 0.389 120.518 120.200 -0.118 0.000 2.047 80 E HA -0.202 4.148 4.350 0.000 0.000 0.191 80 E C 2.202 178.718 176.600 -0.140 0.000 0.987 80 E CA 1.413 57.755 56.400 -0.097 0.000 0.799 80 E CB -0.166 29.492 29.700 -0.071 0.000 0.752 80 E HN 0.561 nan 8.360 nan 0.000 0.449 81 A N 0.348 123.018 122.820 -0.250 0.000 1.970 81 A HA 0.024 4.345 4.320 0.000 0.000 0.216 81 A C 1.903 179.356 177.584 -0.220 0.000 1.170 81 A CA 0.720 52.562 52.037 -0.325 0.000 0.645 81 A CB -0.025 18.503 19.000 -0.785 0.000 0.816 81 A HN 0.297 nan 8.150 nan 0.000 0.447 82 L N -2.351 118.761 121.223 -0.185 0.000 2.858 82 L HA 0.341 4.682 4.340 0.000 0.000 0.251 82 L C 1.526 178.353 176.870 -0.070 0.000 1.149 82 L CA 0.495 55.272 54.840 -0.106 0.000 0.955 82 L CB 0.481 42.492 42.059 -0.080 0.000 1.289 82 L HN 0.519 nan 8.230 nan 0.000 0.542 83 G N -0.022 108.734 108.800 -0.074 0.000 2.213 83 G HA2 -0.107 3.853 3.960 0.000 0.000 0.236 83 G HA3 -0.107 3.853 3.960 0.000 0.000 0.236 83 G C 0.425 175.306 174.900 -0.032 0.000 0.991 83 G CA -0.149 44.924 45.100 -0.045 0.000 0.629 83 G HN 0.733 nan 8.290 nan 0.000 0.517 84 G N -1.519 107.251 108.800 -0.049 0.000 2.317 84 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 84 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 84 G C -2.206 172.663 174.900 -0.052 0.000 1.287 84 G CA 0.095 45.177 45.100 -0.031 0.000 0.850 84 G HN 1.473 nan 8.290 nan 0.000 0.515 85 L N 0.370 121.586 121.223 -0.012 0.000 2.476 85 L HA 0.664 5.004 4.340 0.000 0.000 0.269 85 L C -0.353 176.537 176.870 0.034 0.000 0.965 85 L CA -0.485 54.354 54.840 -0.001 0.000 0.845 85 L CB 1.927 43.974 42.059 -0.020 0.000 1.259 85 L HN 0.651 nan 8.230 nan 0.000 0.403 86 D N 4.521 124.935 120.400 0.023 0.000 2.470 86 D HA 0.324 4.964 4.640 0.000 0.000 0.238 86 D C -0.040 176.278 176.300 0.031 0.000 1.054 86 D CA 0.846 54.861 54.000 0.025 0.000 0.896 86 D CB 1.413 42.221 40.800 0.013 0.000 1.118 86 D HN 0.324 nan 8.370 nan 0.000 0.497 87 I N 1.709 122.295 120.570 0.028 0.000 2.534 87 I HA 0.221 4.391 4.170 0.000 0.000 0.288 87 I C -1.365 174.772 176.117 0.034 0.000 1.077 87 I CA -0.923 60.394 61.300 0.030 0.000 1.051 87 I CB 2.944 40.957 38.000 0.022 0.000 1.234 87 I HN -0.202 nan 8.210 nan 0.000 0.425 88 L N 8.236 129.484 121.223 0.041 0.000 2.313 88 L HA 0.627 4.967 4.340 0.000 0.000 0.283 88 L C -0.944 175.951 176.870 0.041 0.000 1.013 88 L CA -0.353 54.514 54.840 0.045 0.000 0.816 88 L CB 1.682 43.777 42.059 0.060 0.000 1.236 88 L HN 0.344 nan 8.230 nan 0.000 0.419 89 V N 5.041 124.977 119.914 0.036 0.000 2.313 89 V HA 0.404 4.525 4.120 0.000 0.000 0.278 89 V C -0.023 176.090 176.094 0.033 0.000 1.017 89 V CA -0.684 61.635 62.300 0.032 0.000 0.823 89 V CB 0.846 32.685 31.823 0.027 0.000 1.010 89 V HN 0.703 nan 8.190 nan 0.000 0.443 90 N N 4.698 123.419 118.700 0.034 0.000 2.739 90 N HA 0.085 4.825 4.740 0.000 0.000 0.266 90 N C 0.899 176.421 175.510 0.020 0.000 1.168 90 N CA 0.142 53.209 53.050 0.029 0.000 1.055 90 N CB 0.410 38.917 38.487 0.033 0.000 1.393 90 N HN 0.734 nan 8.380 nan 0.000 0.514 91 N N 0.928 119.642 118.700 0.022 0.000 2.407 91 N HA 0.001 4.742 4.740 0.000 0.000 0.182 91 N C 0.109 175.635 175.510 0.027 0.000 1.079 91 N CA -0.141 52.924 53.050 0.025 0.000 0.882 91 N CB 0.455 38.960 38.487 0.029 0.000 1.106 91 N HN 0.280 nan 8.380 nan 0.000 0.461 92 A N 0.670 123.503 122.820 0.021 0.000 2.584 92 A HA 0.439 4.760 4.320 0.000 0.000 0.239 92 A C 0.553 178.149 177.584 0.019 0.000 1.043 92 A CA 0.925 52.972 52.037 0.017 0.000 0.756 92 A CB -0.470 18.536 19.000 0.010 0.000 0.963 92 A HN 0.464 nan 8.150 nan 0.000 0.511 93 G N 0.758 109.574 108.800 0.026 0.000 2.519 93 G HA2 0.588 4.548 3.960 0.000 0.000 0.292 93 G HA3 0.588 4.548 3.960 0.000 0.000 0.292 93 G C -1.013 173.917 174.900 0.050 0.000 1.507 93 G CA -0.140 44.990 45.100 0.051 0.000 0.806 93 G HN 1.634 nan 8.290 nan 0.000 0.523 94 I N -2.067 118.548 120.570 0.075 0.000 2.769 94 I HA 0.834 5.005 4.170 0.000 0.000 0.298 94 I C -0.590 175.555 176.117 0.046 0.000 1.128 94 I CA -1.373 59.944 61.300 0.028 0.000 1.031 94 I CB 2.672 40.649 38.000 -0.038 0.000 1.235 94 I HN 0.575 nan 8.210 nan 0.000 0.423 95 M N 6.724 126.248 119.600 -0.126 0.000 2.018 95 M HA 0.531 5.011 4.480 0.000 0.000 0.311 95 M C -2.071 174.058 176.300 -0.286 0.000 0.928 95 M CA -0.514 54.484 55.300 -0.504 0.000 0.911 95 M CB 1.058 33.111 32.600 -0.911 0.000 1.447 95 M HN 0.653 nan 8.290 nan 0.000 0.407 96 L N 6.757 127.890 121.223 -0.149 0.000 2.297 96 L HA 0.479 4.819 4.340 0.000 0.000 0.277 96 L C -0.813 176.040 176.870 -0.028 0.000 1.040 96 L CA -0.510 54.308 54.840 -0.036 0.000 0.867 96 L CB 0.720 42.813 42.059 0.057 0.000 1.244 96 L HN 0.695 nan 8.230 nan 0.000 0.433 97 L N 2.588 123.761 121.223 -0.083 0.000 2.379 97 L HA 0.907 5.247 4.340 0.000 0.000 0.269 97 L C 0.644 177.518 176.870 0.006 0.000 1.084 97 L CA -0.467 54.331 54.840 -0.071 0.000 0.802 97 L CB 1.538 43.492 42.059 -0.175 0.000 1.175 97 L HN 0.703 nan 8.230 nan 0.000 0.448 98 G N 1.342 110.126 108.800 -0.027 0.000 2.350 98 G HA2 0.214 4.175 3.960 0.000 0.000 0.305 98 G HA3 0.214 4.175 3.960 0.000 0.000 0.305 98 G C -3.269 171.546 174.900 -0.142 0.000 1.479 98 G CA -0.938 44.058 45.100 -0.173 0.000 0.949 98 G HN 0.283 nan 8.290 nan 0.000 0.651 99 P HA 0.311 nan 4.420 nan 0.000 0.270 99 P C 1.273 178.586 177.300 0.021 0.000 1.223 99 P CA -0.433 62.610 63.100 -0.094 0.000 0.785 99 P CB 0.943 32.574 31.700 -0.114 0.000 0.923 100 V N 0.019 119.979 119.914 0.075 0.000 2.307 100 V HA -0.168 3.952 4.120 0.000 0.000 0.245 100 V C 1.233 177.438 176.094 0.185 0.000 1.045 100 V CA 1.447 63.867 62.300 0.200 0.000 1.024 100 V CB -1.115 30.771 31.823 0.106 0.000 0.651 100 V HN 0.653 nan 8.190 nan 0.000 0.449 101 E N 0.732 120.982 120.200 0.082 0.000 2.558 101 E HA -0.140 4.210 4.350 0.000 0.000 0.255 101 E C 0.141 176.762 176.600 0.035 0.000 0.968 101 E CA 0.347 56.781 56.400 0.056 0.000 0.939 101 E CB -0.208 29.511 29.700 0.032 0.000 0.921 101 E HN 0.516 nan 8.360 nan 0.000 0.477 102 D N 1.739 122.154 120.400 0.026 0.000 2.792 102 D HA -0.248 4.393 4.640 0.000 0.000 0.231 102 D C -0.636 175.637 176.300 -0.045 0.000 1.160 102 D CA 0.818 54.812 54.000 -0.010 0.000 0.697 102 D CB -0.680 40.123 40.800 0.007 0.000 1.070 102 D HN 0.589 nan 8.370 nan 0.000 0.426 103 A N 0.562 123.340 122.820 -0.069 0.000 2.466 103 A HA 0.258 4.578 4.320 0.000 0.000 0.238 103 A C 0.490 177.890 177.584 -0.308 0.000 1.074 103 A CA -0.019 51.931 52.037 -0.145 0.000 0.774 103 A CB 0.487 19.459 19.000 -0.046 0.000 1.015 103 A HN 0.223 nan 8.150 nan 0.000 0.498 104 D N 1.397 121.650 120.400 -0.245 0.000 2.344 104 D HA 0.123 4.763 4.640 0.000 0.000 0.253 104 D C 1.581 177.574 176.300 -0.512 0.000 1.255 104 D CA 0.685 54.523 54.000 -0.270 0.000 0.894 104 D CB 0.510 41.238 40.800 -0.119 0.000 1.067 104 D HN 0.531 nan 8.370 nan 0.000 0.492 105 T N -0.331 113.837 114.554 -0.644 0.000 3.113 105 T HA -0.165 4.186 4.350 0.000 0.000 0.263 105 T C 1.751 176.232 174.700 -0.365 0.000 1.143 105 T CA 1.241 62.807 62.100 -0.890 0.000 1.090 105 T CB -0.484 67.967 68.868 -0.694 0.000 0.922 105 T HN 0.423 nan 8.240 nan 0.000 0.521 106 T N -0.297 114.126 114.554 -0.218 0.000 2.915 106 T HA -0.124 4.226 4.350 0.000 0.000 0.269 106 T C 1.484 176.172 174.700 -0.021 0.000 1.071 106 T CA 1.141 63.193 62.100 -0.080 0.000 1.132 106 T CB -0.577 68.255 68.868 -0.059 0.000 0.878 106 T HN 0.218 nan 8.240 nan 0.000 0.479 107 D N 0.664 121.037 120.400 -0.045 0.000 2.116 107 D HA -0.085 4.556 4.640 0.000 0.000 0.193 107 D C 1.652 178.107 176.300 0.257 0.000 0.998 107 D CA 1.136 55.189 54.000 0.089 0.000 0.836 107 D CB -0.336 40.536 40.800 0.119 0.000 0.951 107 D HN 0.540 nan 8.370 nan 0.000 0.449 108 W N 0.967 122.270 121.300 0.005 0.000 2.407 108 W HA -0.055 4.605 4.660 0.000 0.000 0.305 108 W C 2.660 179.178 176.519 -0.002 0.000 1.196 108 W CA 1.677 59.025 57.345 0.004 0.000 1.311 108 W CB -1.748 27.711 29.460 -0.002 0.000 1.135 108 W HN 0.085 nan 8.180 nan 0.000 0.514 109 T N -1.024 113.672 114.554 0.237 0.000 2.788 109 T HA -0.146 4.204 4.350 0.000 0.000 0.268 109 T C 1.868 176.618 174.700 0.082 0.000 1.044 109 T CA 1.409 63.585 62.100 0.126 0.000 1.139 109 T CB -0.448 68.467 68.868 0.079 0.000 0.867 109 T HN 0.079 nan 8.240 nan 0.000 0.454 110 R N 0.476 121.023 120.500 0.078 0.000 2.073 110 R HA 0.121 4.461 4.340 0.000 0.000 0.234 110 R C 2.811 179.141 176.300 0.051 0.000 1.134 110 R CA 1.776 57.906 56.100 0.049 0.000 0.952 110 R CB -0.459 29.863 30.300 0.036 0.000 0.850 110 R HN 0.405 nan 8.270 nan 0.000 0.433 111 M N 0.096 119.749 119.600 0.088 0.000 2.117 111 M HA -0.183 4.298 4.480 0.000 0.000 0.262 111 M C 2.292 178.614 176.300 0.037 0.000 1.065 111 M CA 1.711 57.065 55.300 0.089 0.000 1.114 111 M CB -0.314 32.374 32.600 0.147 0.000 1.361 111 M HN 0.148 nan 8.290 nan 0.000 0.408 112 I N 0.132 120.720 120.570 0.030 0.000 2.226 112 I HA -0.304 3.866 4.170 0.000 0.000 0.245 112 I C 1.891 177.973 176.117 -0.058 0.000 1.100 112 I CA 1.159 62.444 61.300 -0.024 0.000 1.374 112 I CB -0.524 37.470 38.000 -0.011 0.000 1.057 112 I HN 0.244 nan 8.210 nan 0.000 0.413 113 D N 0.384 120.768 120.400 -0.027 0.000 2.104 113 D HA -0.143 4.497 4.640 0.000 0.000 0.194 113 D C 2.230 178.496 176.300 -0.056 0.000 0.994 113 D CA 1.750 55.725 54.000 -0.041 0.000 0.830 113 D CB -0.341 40.462 40.800 0.005 0.000 0.959 113 D HN 0.283 nan 8.370 nan 0.000 0.452 114 T N 0.906 115.442 114.554 -0.029 0.000 2.735 114 T HA -0.048 4.302 4.350 0.000 0.000 0.256 114 T C 1.620 176.291 174.700 -0.048 0.000 1.042 114 T CA 0.817 62.901 62.100 -0.026 0.000 1.147 114 T CB -0.210 68.654 68.868 -0.007 0.000 0.865 114 T HN 0.017 nan 8.240 nan 0.000 0.421 115 N N 0.892 119.568 118.700 -0.040 0.000 2.216 115 N HA 0.058 4.799 4.740 0.000 0.000 0.183 115 N C 1.490 176.928 175.510 -0.119 0.000 1.017 115 N CA 0.614 53.631 53.050 -0.055 0.000 0.861 115 N CB -0.256 38.211 38.487 -0.033 0.000 0.986 115 N HN 0.178 nan 8.380 nan 0.000 0.428 116 L N -0.713 120.418 121.223 -0.153 0.000 2.546 116 L HA 0.268 4.608 4.340 0.000 0.000 0.182 116 L C 1.735 178.403 176.870 -0.337 0.000 1.167 116 L CA 0.499 55.204 54.840 -0.226 0.000 0.845 116 L CB -0.973 40.974 42.059 -0.186 0.000 1.134 116 L HN -0.063 nan 8.230 nan 0.000 0.500 117 L N 0.155 121.171 121.223 -0.345 0.000 2.017 117 L HA 0.004 4.344 4.340 0.000 0.000 0.208 117 L C 2.261 178.730 176.870 -0.668 0.000 1.073 117 L CA 2.198 56.694 54.840 -0.574 0.000 0.745 117 L CB -1.323 40.421 42.059 -0.524 0.000 0.894 117 L HN 0.396 nan 8.230 nan 0.000 0.432 118 G N -0.680 107.921 108.800 -0.333 0.000 2.446 118 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 118 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 118 G C 1.707 176.550 174.900 -0.095 0.000 1.168 118 G CA 1.053 46.082 45.100 -0.118 0.000 0.771 118 G HN 0.453 nan 8.290 nan 0.000 0.551 119 L N -0.288 120.843 121.223 -0.153 0.000 2.046 119 L HA -0.020 4.320 4.340 0.000 0.000 0.208 119 L C 2.913 179.676 176.870 -0.179 0.000 1.077 119 L CA 1.544 56.307 54.840 -0.128 0.000 0.747 119 L CB -0.135 41.841 42.059 -0.139 0.000 0.896 119 L HN 0.252 nan 8.230 nan 0.000 0.432 120 M N -1.659 117.695 119.600 -0.410 0.000 2.132 120 M HA -0.213 4.267 4.480 0.000 0.000 0.263 120 M C 2.191 178.449 176.300 -0.070 0.000 1.065 120 M CA 1.920 56.910 55.300 -0.515 0.000 1.122 120 M CB -0.578 31.547 32.600 -0.791 0.000 1.365 120 M HN 0.249 nan 8.290 nan 0.000 0.411 121 Y N -0.318 119.931 120.300 -0.084 0.000 2.128 121 Y HA -0.287 4.264 4.550 0.000 0.000 0.284 121 Y C 2.705 178.616 175.900 0.018 0.000 1.154 121 Y CA 0.466 58.556 58.100 -0.017 0.000 1.149 121 Y CB -0.195 38.253 38.460 -0.020 0.000 0.976 121 Y HN 0.177 nan 8.280 nan 0.000 0.505 122 M N -0.283 119.427 119.600 0.183 0.000 2.086 122 M HA -0.200 4.281 4.480 0.000 0.000 0.261 122 M C 2.162 178.542 176.300 0.133 0.000 1.067 122 M CA 1.750 57.126 55.300 0.128 0.000 1.116 122 M CB -1.468 31.185 32.600 0.088 0.000 1.348 122 M HN 0.228 nan 8.290 nan 0.000 0.407 123 T N -0.070 114.574 114.554 0.149 0.000 2.635 123 T HA -0.214 4.136 4.350 0.000 0.000 0.267 123 T C 1.927 176.741 174.700 0.189 0.000 1.040 123 T CA 1.810 64.028 62.100 0.197 0.000 1.156 123 T CB -0.341 68.735 68.868 0.346 0.000 0.863 123 T HN 0.379 nan 8.240 nan 0.000 0.430 124 R N 0.901 121.524 120.500 0.206 0.000 2.081 124 R HA -0.031 4.309 4.340 0.000 0.000 0.235 124 R C 2.586 178.963 176.300 0.128 0.000 1.131 124 R CA 1.465 57.668 56.100 0.172 0.000 0.960 124 R CB -0.456 29.958 30.300 0.190 0.000 0.856 124 R HN 0.383 nan 8.270 nan 0.000 0.436 125 A N 0.498 123.396 122.820 0.130 0.000 1.930 125 A HA -0.019 4.301 4.320 0.000 0.000 0.217 125 A C 2.252 179.937 177.584 0.169 0.000 1.175 125 A CA 1.484 53.593 52.037 0.120 0.000 0.627 125 A CB -0.510 18.550 19.000 0.101 0.000 0.815 125 A HN 0.534 nan 8.150 nan 0.000 0.443 126 A N -0.898 122.020 122.820 0.162 0.000 2.016 126 A HA 0.153 4.474 4.320 0.000 0.000 0.217 126 A C 1.981 179.671 177.584 0.176 0.000 1.162 126 A CA 1.253 53.405 52.037 0.191 0.000 0.662 126 A CB -0.453 18.625 19.000 0.130 0.000 0.812 126 A HN 0.478 nan 8.150 nan 0.000 0.450 127 L N 0.586 121.879 121.223 0.116 0.000 2.013 127 L HA -0.084 4.257 4.340 0.000 0.000 0.212 127 L C -0.775 176.107 176.870 0.020 0.000 1.073 127 L CA 2.416 57.298 54.840 0.069 0.000 0.753 127 L CB -1.142 40.952 42.059 0.059 0.000 0.890 127 L HN 0.171 nan 8.230 nan 0.000 0.432 128 P HA -0.168 nan 4.420 nan 0.000 0.216 128 P C 1.303 178.491 177.300 -0.187 0.000 1.150 128 P CA 1.626 64.631 63.100 -0.158 0.000 0.837 128 P CB -0.252 31.276 31.700 -0.288 0.000 0.786 129 H N -1.097 117.984 119.070 0.019 0.000 2.363 129 H HA 0.055 4.612 4.556 0.000 0.000 0.301 129 H C 2.091 177.427 175.328 0.014 0.000 1.074 129 H CA 0.971 57.028 56.048 0.015 0.000 1.354 129 H CB -0.777 28.995 29.762 0.017 0.000 1.397 129 H HN 0.151 nan 8.280 nan 0.000 0.516 130 L N 0.440 121.742 121.223 0.132 0.000 2.093 130 L HA -0.158 4.182 4.340 0.000 0.000 0.208 130 L C 2.631 179.531 176.870 0.050 0.000 1.085 130 L CA 0.637 55.526 54.840 0.082 0.000 0.755 130 L CB -0.453 41.652 42.059 0.077 0.000 0.904 130 L HN 0.138 nan 8.230 nan 0.000 0.435 131 L N -0.490 120.751 121.223 0.031 0.000 2.042 131 L HA -0.233 4.107 4.340 0.000 0.000 0.210 131 L C 2.858 179.732 176.870 0.007 0.000 1.076 131 L CA 1.440 56.288 54.840 0.014 0.000 0.749 131 L CB -0.452 41.605 42.059 -0.004 0.000 0.893 131 L HN 0.200 nan 8.230 nan 0.000 0.432 132 R N -0.419 120.083 120.500 0.004 0.000 2.096 132 R HA -0.118 4.222 4.340 0.000 0.000 0.235 132 R C 2.320 178.622 176.300 0.002 0.000 1.127 132 R CA 1.666 57.767 56.100 0.002 0.000 0.968 132 R CB -0.378 29.927 30.300 0.009 0.000 0.861 132 R HN 0.448 nan 8.270 nan 0.000 0.440 133 S N 0.162 115.871 115.700 0.015 0.000 2.575 133 S HA 0.105 4.575 4.470 0.000 0.000 0.215 133 S C 0.282 174.866 174.600 -0.027 0.000 0.966 133 S CA -0.295 57.904 58.200 -0.001 0.000 0.911 133 S CB 0.141 63.353 63.200 0.020 0.000 0.780 133 S HN 0.160 nan 8.310 nan 0.000 0.514 134 K N 1.302 121.693 120.400 -0.015 0.000 3.278 134 K HA -0.127 4.193 4.320 0.000 0.000 0.270 134 K C 0.634 177.256 176.600 0.036 0.000 0.955 134 K CA 0.235 56.517 56.287 -0.007 0.000 0.723 134 K CB -2.078 30.327 32.500 -0.158 0.000 1.382 134 K HN 0.644 nan 8.250 nan 0.000 0.461 135 G N -0.041 108.791 108.800 0.053 0.000 2.510 135 G HA2 0.486 4.447 3.960 0.000 0.000 0.280 135 G HA3 0.486 4.447 3.960 0.000 0.000 0.280 135 G C -0.423 174.522 174.900 0.074 0.000 1.386 135 G CA -0.322 44.812 45.100 0.058 0.000 1.047 135 G HN 0.118 nan 8.290 nan 0.000 0.527 136 T N -0.628 113.959 114.554 0.055 0.000 2.848 136 T HA 0.439 4.789 4.350 0.000 0.000 0.285 136 T C -0.929 173.797 174.700 0.043 0.000 0.995 136 T CA -0.299 61.828 62.100 0.045 0.000 0.970 136 T CB 1.784 70.668 68.868 0.028 0.000 0.976 136 T HN 0.500 nan 8.240 nan 0.000 0.441 137 V N 4.758 124.699 119.914 0.045 0.000 2.398 137 V HA 0.651 4.771 4.120 0.000 0.000 0.286 137 V C -0.732 175.385 176.094 0.039 0.000 1.026 137 V CA -0.401 61.929 62.300 0.050 0.000 0.868 137 V CB 1.074 32.939 31.823 0.069 0.000 0.982 137 V HN 0.720 nan 8.190 nan 0.000 0.443 138 V N 7.648 127.582 119.914 0.032 0.000 2.370 138 V HA 0.510 4.630 4.120 0.000 0.000 0.283 138 V C -0.283 175.824 176.094 0.021 0.000 1.023 138 V CA -0.665 61.646 62.300 0.018 0.000 0.857 138 V CB 1.461 33.293 31.823 0.014 0.000 0.985 138 V HN 0.861 nan 8.190 nan 0.000 0.443 139 Q N 4.249 124.053 119.800 0.007 0.000 2.290 139 Q HA 0.465 4.805 4.340 0.000 0.000 0.259 139 Q C -0.479 175.511 176.000 -0.015 0.000 0.941 139 Q CA -0.856 54.951 55.803 0.007 0.000 0.912 139 Q CB 2.019 30.765 28.738 0.012 0.000 1.244 139 Q HN 0.685 nan 8.270 nan 0.000 0.441 140 M N 2.402 121.998 119.600 -0.006 0.000 2.497 140 M HA 0.121 4.601 4.480 0.000 0.000 0.336 140 M C 0.158 176.440 176.300 -0.029 0.000 1.378 140 M CA 0.178 55.474 55.300 -0.006 0.000 1.375 140 M CB -0.015 32.595 32.600 0.017 0.000 1.337 140 M HN 0.604 nan 8.290 nan 0.000 0.461 141 S N 2.169 117.833 115.700 -0.060 0.000 2.232 141 S HA 0.778 5.248 4.470 0.000 0.000 0.240 141 S C -0.193 174.355 174.600 -0.087 0.000 1.224 141 S CA -0.105 58.027 58.200 -0.113 0.000 1.019 141 S CB 0.573 63.670 63.200 -0.172 0.000 1.039 141 S HN 0.761 nan 8.310 nan 0.000 0.439 142 S N -1.456 114.161 115.700 -0.138 0.000 2.611 142 S HA 0.302 4.772 4.470 0.000 0.000 0.270 142 S C 0.428 174.947 174.600 -0.136 0.000 1.131 142 S CA -0.217 57.946 58.200 -0.061 0.000 0.826 142 S CB 0.299 63.488 63.200 -0.018 0.000 1.095 142 S HN 0.719 nan 8.310 nan 0.000 0.461 143 I N 2.599 123.185 120.570 0.026 0.000 2.300 143 I HA -0.138 4.032 4.170 0.000 0.000 0.252 143 I C 2.050 178.125 176.117 -0.071 0.000 1.119 143 I CA 2.243 63.577 61.300 0.056 0.000 1.384 143 I CB -0.366 37.827 38.000 0.322 0.000 1.062 143 I HN 0.758 nan 8.210 nan 0.000 0.426 144 A N 0.116 122.917 122.820 -0.031 0.000 2.172 144 A HA -0.013 4.307 4.320 0.000 0.000 0.216 144 A C 2.091 179.538 177.584 -0.227 0.000 1.154 144 A CA 1.233 53.253 52.037 -0.028 0.000 0.701 144 A CB -1.016 17.983 19.000 -0.001 0.000 0.789 144 A HN 0.556 nan 8.150 nan 0.000 0.465 145 G N -1.942 106.553 108.800 -0.508 0.000 3.042 145 G HA2 0.149 4.110 3.960 0.000 0.000 0.212 145 G HA3 0.149 4.110 3.960 0.000 0.000 0.212 145 G C 1.375 175.313 174.900 -1.603 0.000 1.166 145 G CA -0.042 44.464 45.100 -0.990 0.000 0.767 145 G HN 0.327 nan 8.290 nan 0.000 0.546 146 R N -0.690 119.203 120.500 -1.012 0.000 2.492 146 R HA 0.218 4.558 4.340 0.000 0.000 0.219 146 R C 0.182 176.408 176.300 -0.124 0.000 0.886 146 R CA 0.484 56.168 56.100 -0.693 0.000 1.003 146 R CB 0.647 30.452 30.300 -0.825 0.000 1.345 146 R HN 0.348 nan 8.270 nan 0.000 0.631 147 V N -0.413 119.532 119.914 0.052 0.000 2.841 147 V HA 0.601 4.721 4.120 0.000 0.000 0.310 147 V C -0.960 175.305 176.094 0.286 0.000 1.090 147 V CA -1.217 61.221 62.300 0.229 0.000 0.930 147 V CB 2.745 34.676 31.823 0.181 0.000 1.014 147 V HN -0.041 nan 8.190 nan 0.000 0.425 148 N N 2.210 121.040 118.700 0.216 0.000 2.408 148 N HA 0.710 5.451 4.740 0.000 0.000 0.280 148 N C -0.434 175.133 175.510 0.095 0.000 1.002 148 N CA -0.190 52.940 53.050 0.134 0.000 0.907 148 N CB 2.304 40.798 38.487 0.013 0.000 1.161 148 N HN 1.006 nan 8.380 nan 0.000 0.488 149 V N 0.078 120.050 119.914 0.096 0.000 3.046 149 V HA 0.618 4.739 4.120 0.000 0.000 0.316 149 V C 0.349 176.478 176.094 0.058 0.000 1.104 149 V CA -1.245 61.103 62.300 0.079 0.000 1.006 149 V CB 1.743 33.627 31.823 0.101 0.000 1.058 149 V HN 0.472 nan 8.190 nan 0.000 0.440 150 R N 1.969 122.497 120.500 0.048 0.000 2.698 150 R HA 0.251 4.591 4.340 0.000 0.000 0.266 150 R C 0.413 176.733 176.300 0.033 0.000 1.026 150 R CA 0.648 56.768 56.100 0.032 0.000 1.102 150 R CB -0.209 30.110 30.300 0.032 0.000 0.978 150 R HN 0.939 nan 8.270 nan 0.000 0.436 151 N N -0.717 117.991 118.700 0.015 0.000 2.782 151 N HA -0.212 4.528 4.740 0.000 0.000 0.251 151 N C -0.558 174.955 175.510 0.006 0.000 1.101 151 N CA 1.463 54.514 53.050 0.002 0.000 0.764 151 N CB -0.987 37.502 38.487 0.004 0.000 1.122 151 N HN 0.763 nan 8.380 nan 0.000 0.561 152 A N -1.399 121.437 122.820 0.026 0.000 2.568 152 A HA 0.746 5.067 4.320 0.000 0.000 0.287 152 A C 1.588 179.209 177.584 0.062 0.000 0.967 152 A CA 0.759 52.835 52.037 0.064 0.000 1.004 152 A CB 0.200 19.266 19.000 0.109 0.000 1.233 152 A HN 0.361 nan 8.150 nan 0.000 0.513 153 A N -0.101 122.713 122.820 -0.010 0.000 1.859 153 A HA -0.106 4.214 4.320 0.000 0.000 0.217 153 A C 1.963 179.464 177.584 -0.139 0.000 1.198 153 A CA 2.445 54.429 52.037 -0.088 0.000 0.629 153 A CB -0.804 18.115 19.000 -0.135 0.000 0.830 153 A HN 0.696 nan 8.150 nan 0.000 0.446 154 V N -1.789 118.008 119.914 -0.194 0.000 2.453 154 V HA -0.217 3.904 4.120 0.000 0.000 0.247 154 V C 2.307 178.364 176.094 -0.061 0.000 1.048 154 V CA 1.781 63.922 62.300 -0.264 0.000 1.049 154 V CB -1.070 30.435 31.823 -0.530 0.000 0.672 154 V HN 0.684 nan 8.190 nan 0.000 0.457 155 Y N 1.147 121.397 120.300 -0.084 0.000 2.145 155 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 155 Y C 2.751 178.646 175.900 -0.008 0.000 1.145 155 Y CA 2.097 60.174 58.100 -0.038 0.000 1.148 155 Y CB -0.070 38.372 38.460 -0.031 0.000 0.981 155 Y HN 0.248 nan 8.280 nan 0.000 0.507 156 Q N -0.042 119.752 119.800 -0.011 0.000 2.124 156 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 156 Q C 2.501 178.537 176.000 0.059 0.000 0.977 156 Q CA 1.335 57.154 55.803 0.028 0.000 0.850 156 Q CB -0.355 28.461 28.738 0.130 0.000 0.901 156 Q HN 0.641 nan 8.270 nan 0.000 0.429 157 A N 1.010 123.795 122.820 -0.057 0.000 1.908 157 A HA -0.241 4.079 4.320 0.000 0.000 0.218 157 A C 2.357 179.905 177.584 -0.060 0.000 1.181 157 A CA 2.097 54.084 52.037 -0.083 0.000 0.627 157 A CB -1.202 17.703 19.000 -0.159 0.000 0.818 157 A HN 0.565 nan 8.150 nan 0.000 0.445 158 T N -2.538 111.947 114.554 -0.115 0.000 2.821 158 T HA -0.111 4.239 4.350 0.000 0.000 0.267 158 T C 1.823 176.431 174.700 -0.154 0.000 1.046 158 T CA 1.456 63.476 62.100 -0.134 0.000 1.139 158 T CB -0.176 68.608 68.868 -0.139 0.000 0.871 158 T HN 0.306 nan 8.240 nan 0.000 0.454 159 K N 0.478 120.743 120.400 -0.226 0.000 2.076 159 K HA 0.184 4.504 4.320 0.000 0.000 0.204 159 K C 1.957 178.452 176.600 -0.174 0.000 1.051 159 K CA 0.694 56.828 56.287 -0.255 0.000 0.949 159 K CB -0.806 31.444 32.500 -0.418 0.000 0.726 159 K HN 0.428 nan 8.250 nan 0.000 0.443 160 F N 1.302 121.148 119.950 -0.174 0.000 2.161 160 F HA -0.145 4.382 4.527 0.001 0.000 0.300 160 F C 2.453 178.202 175.800 -0.085 0.000 1.089 160 F CA 1.615 59.542 58.000 -0.121 0.000 1.282 160 F CB -0.837 38.098 39.000 -0.110 0.000 1.010 160 F HN 0.166 nan 8.300 nan 0.000 0.485 161 G N -0.322 108.531 108.800 0.089 0.000 2.421 161 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 161 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 161 G C 1.840 176.764 174.900 0.040 0.000 1.171 161 G CA 1.153 46.276 45.100 0.038 0.000 0.775 161 G HN 0.239 nan 8.290 nan 0.000 0.543 162 V N 1.624 121.528 119.914 -0.017 0.000 2.324 162 V HA -0.242 3.878 4.120 0.000 0.000 0.250 162 V C 2.719 178.853 176.094 0.067 0.000 1.060 162 V CA 2.152 64.458 62.300 0.011 0.000 1.042 162 V CB -0.550 31.235 31.823 -0.064 0.000 0.650 162 V HN 0.323 nan 8.190 nan 0.000 0.450 163 N N 0.435 119.123 118.700 -0.019 0.000 2.120 163 N HA -0.093 4.647 4.740 0.000 0.000 0.188 163 N C 1.834 177.370 175.510 0.043 0.000 1.024 163 N CA 1.669 54.697 53.050 -0.037 0.000 0.852 163 N CB -0.623 37.772 38.487 -0.154 0.000 1.003 163 N HN 0.493 nan 8.380 nan 0.000 0.424 164 A N 0.391 123.254 122.820 0.071 0.000 1.873 164 A HA -0.089 4.231 4.320 0.000 0.000 0.215 164 A C 2.112 179.757 177.584 0.101 0.000 1.186 164 A CA 0.914 53.000 52.037 0.081 0.000 0.616 164 A CB -1.048 18.003 19.000 0.085 0.000 0.823 164 A HN 0.298 nan 8.150 nan 0.000 0.442 165 F N 1.664 121.611 119.950 -0.005 0.000 2.091 165 F HA -0.233 4.294 4.527 0.000 0.000 0.299 165 F C 2.435 178.242 175.800 0.012 0.000 1.103 165 F CA 2.172 60.170 58.000 -0.005 0.000 1.228 165 F CB -0.288 38.700 39.000 -0.020 0.000 0.984 165 F HN 0.203 nan 8.300 nan 0.000 0.477 166 S N -0.447 115.282 115.700 0.048 0.000 2.395 166 S HA -0.153 4.317 4.470 0.000 0.000 0.225 166 S C 1.756 176.376 174.600 0.033 0.000 1.027 166 S CA 1.020 59.213 58.200 -0.012 0.000 0.965 166 S CB -0.346 62.912 63.200 0.097 0.000 0.812 166 S HN 0.499 nan 8.310 nan 0.000 0.482 167 E N 1.990 122.244 120.200 0.090 0.000 2.077 167 E HA -0.129 4.221 4.350 0.000 0.000 0.193 167 E C 1.864 178.408 176.600 -0.093 0.000 0.989 167 E CA 1.989 58.412 56.400 0.038 0.000 0.800 167 E CB -0.842 28.901 29.700 0.071 0.000 0.746 167 E HN 0.408 nan 8.360 nan 0.000 0.452 168 T N 1.187 115.676 114.554 -0.109 0.000 2.708 168 T HA -0.139 4.211 4.350 0.000 0.000 0.266 168 T C 1.761 176.340 174.700 -0.202 0.000 1.037 168 T CA 1.231 63.247 62.100 -0.141 0.000 1.146 168 T CB -0.505 68.287 68.868 -0.127 0.000 0.865 168 T HN 0.174 nan 8.240 nan 0.000 0.435 169 L N 1.571 122.597 121.223 -0.327 0.000 2.013 169 L HA -0.117 4.223 4.340 0.000 0.000 0.212 169 L C 2.566 179.331 176.870 -0.175 0.000 1.073 169 L CA 1.846 56.493 54.840 -0.321 0.000 0.753 169 L CB -0.528 41.255 42.059 -0.461 0.000 0.890 169 L HN 0.094 nan 8.230 nan 0.000 0.432 170 R N -0.818 119.597 120.500 -0.142 0.000 2.096 170 R HA -0.236 4.104 4.340 0.000 0.000 0.240 170 R C 2.281 178.501 176.300 -0.134 0.000 1.139 170 R CA 2.292 58.311 56.100 -0.135 0.000 0.952 170 R CB -0.350 29.806 30.300 -0.241 0.000 0.854 170 R HN 0.596 nan 8.270 nan 0.000 0.436 171 Q N -0.134 119.583 119.800 -0.138 0.000 2.135 171 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 171 Q C 1.927 177.876 176.000 -0.084 0.000 0.981 171 Q CA 1.953 57.692 55.803 -0.107 0.000 0.856 171 Q CB -0.016 28.665 28.738 -0.096 0.000 0.902 171 Q HN 0.544 nan 8.270 nan 0.000 0.425 172 E N -0.220 119.926 120.200 -0.091 0.000 2.158 172 E HA -0.109 4.241 4.350 0.000 0.000 0.191 172 E C 1.837 178.404 176.600 -0.056 0.000 0.982 172 E CA 1.443 57.800 56.400 -0.072 0.000 0.823 172 E CB 0.330 29.979 29.700 -0.084 0.000 0.766 172 E HN 0.340 nan 8.360 nan 0.000 0.468 173 V N -3.401 116.477 119.914 -0.059 0.000 3.604 173 V HA 0.138 4.259 4.120 0.000 0.000 0.277 173 V C 1.924 178.003 176.094 -0.025 0.000 1.399 173 V CA 0.556 62.835 62.300 -0.035 0.000 1.034 173 V CB 0.491 32.296 31.823 -0.029 0.000 0.824 173 V HN 0.037 nan 8.190 nan 0.000 0.439 174 T N 1.095 115.623 114.554 -0.044 0.000 2.788 174 T HA -0.193 4.157 4.350 0.000 0.000 0.268 174 T C 1.671 176.356 174.700 -0.026 0.000 1.044 174 T CA 2.518 64.591 62.100 -0.045 0.000 1.139 174 T CB -0.308 68.514 68.868 -0.077 0.000 0.867 174 T HN 0.739 nan 8.240 nan 0.000 0.454 175 E N -0.075 120.112 120.200 -0.022 0.000 2.338 175 E HA 0.007 4.357 4.350 0.000 0.000 0.197 175 E C 2.096 178.705 176.600 0.015 0.000 1.007 175 E CA 0.539 56.935 56.400 -0.007 0.000 0.849 175 E CB 0.067 29.760 29.700 -0.013 0.000 0.774 175 E HN 0.371 nan 8.360 nan 0.000 0.506 176 R N -0.599 119.911 120.500 0.018 0.000 2.334 176 R HA 0.106 4.446 4.340 0.000 0.000 0.220 176 R C 0.782 177.124 176.300 0.070 0.000 0.917 176 R CA 0.461 56.580 56.100 0.032 0.000 1.073 176 R CB 0.690 30.999 30.300 0.015 0.000 1.056 176 R HN 0.190 nan 8.270 nan 0.000 0.506 177 G N 0.615 109.475 108.800 0.100 0.000 2.136 177 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 177 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 177 G C 0.024 175.072 174.900 0.248 0.000 0.989 177 G CA -0.116 45.128 45.100 0.240 0.000 0.682 177 G HN 0.148 nan 8.290 nan 0.000 0.522 178 V N 1.906 121.882 119.914 0.103 0.000 2.385 178 V HA 0.405 4.526 4.120 0.000 0.000 0.269 178 V C 1.020 177.136 176.094 0.037 0.000 1.043 178 V CA -0.491 61.855 62.300 0.076 0.000 0.906 178 V CB 0.957 32.807 31.823 0.044 0.000 0.995 178 V HN 0.384 nan 8.190 nan 0.000 0.467 179 R N 3.658 124.181 120.500 0.039 0.000 2.357 179 R HA 0.574 4.914 4.340 0.000 0.000 0.296 179 R C -1.020 175.297 176.300 0.028 0.000 1.052 179 R CA -0.563 55.539 56.100 0.002 0.000 0.988 179 R CB 1.547 31.832 30.300 -0.024 0.000 1.025 179 R HN 0.488 nan 8.270 nan 0.000 0.469 180 V N 4.170 124.117 119.914 0.054 0.000 2.357 180 V HA 0.264 4.385 4.120 0.000 0.000 0.284 180 V C -0.104 176.077 176.094 0.146 0.000 1.018 180 V CA -0.725 61.636 62.300 0.101 0.000 0.841 180 V CB 1.629 33.526 31.823 0.123 0.000 0.991 180 V HN 0.456 nan 8.190 nan 0.000 0.437 181 V N 5.731 125.665 119.914 0.033 0.000 2.459 181 V HA 0.538 4.658 4.120 0.000 0.000 0.295 181 V C -0.272 175.756 176.094 -0.109 0.000 1.029 181 V CA -0.570 61.708 62.300 -0.037 0.000 0.874 181 V CB 2.163 33.972 31.823 -0.023 0.000 0.985 181 V HN 0.601 nan 8.190 nan 0.000 0.438 182 V N 5.835 125.614 119.914 -0.225 0.000 2.407 182 V HA 0.493 4.613 4.120 0.000 0.000 0.291 182 V C -0.347 175.668 176.094 -0.132 0.000 1.018 182 V CA -0.513 61.663 62.300 -0.208 0.000 0.842 182 V CB 1.695 33.315 31.823 -0.339 0.000 0.996 182 V HN 0.585 nan 8.190 nan 0.000 0.426 183 I N 4.089 124.617 120.570 -0.070 0.000 2.359 183 I HA 0.485 4.655 4.170 0.000 0.000 0.294 183 I C 0.221 176.323 176.117 -0.025 0.000 0.987 183 I CA -0.351 60.937 61.300 -0.019 0.000 1.225 183 I CB 1.605 39.613 38.000 0.013 0.000 1.366 183 I HN 0.715 nan 8.210 nan 0.000 0.466 184 E N 7.126 127.336 120.200 0.017 0.000 2.795 184 E HA 0.324 4.675 4.350 0.000 0.000 0.226 184 E C -2.519 174.190 176.600 0.180 0.000 1.088 184 E CA -1.603 54.808 56.400 0.019 0.000 0.812 184 E CB 1.438 31.049 29.700 -0.148 0.000 1.328 184 E HN 0.338 nan 8.360 nan 0.000 0.410 185 P HA 0.101 nan 4.420 nan 0.000 0.279 185 P C 0.367 177.776 177.300 0.182 0.000 1.239 185 P CA -0.160 63.026 63.100 0.144 0.000 0.789 185 P CB 1.140 32.901 31.700 0.101 0.000 0.933 186 G N 1.280 110.180 108.800 0.166 0.000 2.494 186 G HA2 0.205 4.165 3.960 0.000 0.000 0.270 186 G HA3 0.205 4.165 3.960 0.000 0.000 0.270 186 G C -0.586 174.390 174.900 0.127 0.000 1.423 186 G CA -0.424 44.769 45.100 0.155 0.000 1.055 186 G HN 0.422 nan 8.290 nan 0.000 0.536 187 T N 0.988 115.613 114.554 0.119 0.000 2.778 187 T HA 0.322 4.673 4.350 0.000 0.000 0.282 187 T C 0.020 174.764 174.700 0.073 0.000 0.983 187 T CA 0.617 62.783 62.100 0.111 0.000 1.193 187 T CB -0.063 68.846 68.868 0.067 0.000 0.938 187 T HN 0.408 nan 8.240 nan 0.000 0.523 188 T N 2.758 117.363 114.554 0.085 0.000 2.861 188 T HA 0.241 4.591 4.350 0.000 0.000 0.287 188 T C -0.232 174.502 174.700 0.057 0.000 1.003 188 T CA -0.835 61.302 62.100 0.063 0.000 0.977 188 T CB 1.599 70.509 68.868 0.069 0.000 0.996 188 T HN 0.491 nan 8.240 nan 0.000 0.448 189 D N 3.369 123.790 120.400 0.035 0.000 2.416 189 D HA 0.283 4.923 4.640 0.000 0.000 0.240 189 D C 0.437 176.756 176.300 0.032 0.000 1.250 189 D CA 0.146 54.162 54.000 0.026 0.000 0.967 189 D CB -0.008 40.798 40.800 0.010 0.000 1.059 189 D HN 0.645 nan 8.370 nan 0.000 0.512 190 T N -0.599 113.981 114.554 0.044 0.000 2.693 190 T HA 0.360 4.710 4.350 0.000 0.000 0.278 190 T C 1.023 175.745 174.700 0.037 0.000 0.994 190 T CA -0.740 61.387 62.100 0.045 0.000 1.033 190 T CB 0.896 69.801 68.868 0.061 0.000 1.342 190 T HN 0.136 nan 8.240 nan 0.000 0.538 191 E N -0.240 119.983 120.200 0.039 0.000 2.418 191 E HA 0.026 4.376 4.350 0.000 0.000 0.197 191 E C 1.777 178.383 176.600 0.011 0.000 1.026 191 E CA 0.125 56.528 56.400 0.007 0.000 0.862 191 E CB -0.225 29.493 29.700 0.030 0.000 0.799 191 E HN 0.434 nan 8.360 nan 0.000 0.518 192 L N 2.247 123.523 121.223 0.089 0.000 2.010 192 L HA -0.299 4.041 4.340 0.000 0.000 0.219 192 L C 2.458 179.381 176.870 0.088 0.000 1.077 192 L CA 2.133 57.055 54.840 0.135 0.000 0.773 192 L CB -0.284 41.828 42.059 0.088 0.000 0.892 192 L HN 0.094 nan 8.230 nan 0.000 0.436 193 R N -1.252 119.283 120.500 0.059 0.000 2.189 193 R HA -0.008 4.332 4.340 0.000 0.000 0.223 193 R C 2.023 178.320 176.300 -0.004 0.000 1.092 193 R CA 1.044 57.184 56.100 0.067 0.000 0.989 193 R CB -1.282 29.179 30.300 0.268 0.000 0.876 193 R HN 0.430 nan 8.270 nan 0.000 0.457 194 G N 0.574 109.303 108.800 -0.118 0.000 2.498 194 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 194 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 194 G C 0.613 175.360 174.900 -0.255 0.000 1.119 194 G CA 0.767 45.736 45.100 -0.217 0.000 0.766 194 G HN 0.520 nan 8.290 nan 0.000 0.552 195 H N -0.574 118.496 119.070 -0.000 0.000 2.544 195 H HA 0.283 4.839 4.556 0.001 0.000 0.269 195 H C 0.894 176.216 175.328 -0.011 0.000 0.970 195 H CA -0.600 55.444 56.048 -0.007 0.000 1.219 195 H CB 0.328 30.084 29.762 -0.011 0.000 1.421 195 H HN 0.232 nan 8.280 nan 0.000 0.555 196 I N 2.491 123.100 120.570 0.064 0.000 2.919 196 I HA -0.174 3.996 4.170 0.000 0.000 0.299 196 I C 1.554 177.702 176.117 0.053 0.000 1.221 196 I CA 0.648 61.970 61.300 0.036 0.000 1.424 196 I CB 0.752 38.757 38.000 0.008 0.000 1.358 196 I HN 0.408 nan 8.210 nan 0.000 0.551 197 T N 1.760 116.353 114.554 0.066 0.000 3.051 197 T HA -0.080 4.270 4.350 0.000 0.000 0.255 197 T C 0.899 175.640 174.700 0.068 0.000 1.085 197 T CA 0.287 62.421 62.100 0.057 0.000 1.109 197 T CB -0.117 68.780 68.868 0.049 0.000 0.921 197 T HN 0.567 nan 8.240 nan 0.000 0.488 198 H N 1.865 120.940 119.070 0.008 0.000 2.934 198 H HA 0.241 4.797 4.556 0.001 0.000 0.273 198 H C 0.599 175.935 175.328 0.014 0.000 1.121 198 H CA 0.077 56.131 56.048 0.010 0.000 1.451 198 H CB 1.030 30.802 29.762 0.018 0.000 1.469 198 H HN 0.165 nan 8.280 nan 0.000 0.476 199 T N 3.752 118.158 114.554 -0.246 0.000 2.708 199 T HA -0.160 4.190 4.350 0.000 0.000 0.266 199 T C 2.181 176.822 174.700 -0.099 0.000 1.037 199 T CA 1.418 63.436 62.100 -0.137 0.000 1.146 199 T CB -0.080 68.710 68.868 -0.131 0.000 0.865 199 T HN 0.730 nan 8.240 nan 0.000 0.435 200 A N 1.240 123.945 122.820 -0.193 0.000 1.908 200 A HA -0.152 4.169 4.320 0.000 0.000 0.218 200 A C 2.536 180.190 177.584 0.116 0.000 1.181 200 A CA 2.206 54.228 52.037 -0.024 0.000 0.627 200 A CB -1.189 17.810 19.000 -0.002 0.000 0.818 200 A HN 0.502 nan 8.150 nan 0.000 0.445 201 T N -0.655 114.059 114.554 0.266 0.000 2.812 201 T HA -0.084 4.267 4.350 0.000 0.000 0.264 201 T C 1.952 176.752 174.700 0.166 0.000 1.042 201 T CA 1.391 63.632 62.100 0.235 0.000 1.140 201 T CB -0.150 68.869 68.868 0.253 0.000 0.870 201 T HN 0.569 nan 8.240 nan 0.000 0.445 202 K N 1.138 121.618 120.400 0.133 0.000 2.044 202 K HA -0.204 4.117 4.320 0.000 0.000 0.210 202 K C 2.212 178.890 176.600 0.129 0.000 1.049 202 K CA 1.678 58.038 56.287 0.121 0.000 0.927 202 K CB -0.054 32.486 32.500 0.067 0.000 0.713 202 K HN 0.431 nan 8.250 nan 0.000 0.443 203 E N 0.071 120.320 120.200 0.082 0.000 2.072 203 E HA -0.197 4.153 4.350 0.000 0.000 0.191 203 E C 2.077 178.718 176.600 0.069 0.000 0.985 203 E CA 1.338 57.772 56.400 0.057 0.000 0.801 203 E CB -0.067 29.651 29.700 0.030 0.000 0.750 203 E HN 0.310 nan 8.360 nan 0.000 0.452 204 M N -0.152 119.506 119.600 0.096 0.000 2.117 204 M HA -0.207 4.273 4.480 0.000 0.000 0.262 204 M C 2.154 178.528 176.300 0.123 0.000 1.065 204 M CA 1.515 56.873 55.300 0.098 0.000 1.114 204 M CB -0.131 32.536 32.600 0.112 0.000 1.361 204 M HN 0.175 nan 8.290 nan 0.000 0.408 205 Y N 0.406 120.721 120.300 0.025 0.000 2.163 205 Y HA -0.251 4.299 4.550 0.001 0.000 0.288 205 Y C 2.285 178.191 175.900 0.011 0.000 1.136 205 Y CA 1.535 59.646 58.100 0.018 0.000 1.147 205 Y CB 0.024 38.492 38.460 0.013 0.000 0.987 205 Y HN 0.179 nan 8.280 nan 0.000 0.509 206 E N 0.236 120.407 120.200 -0.048 0.000 2.085 206 E HA -0.294 4.056 4.350 0.000 0.000 0.194 206 E C 2.078 178.600 176.600 -0.130 0.000 0.994 206 E CA 1.600 57.919 56.400 -0.135 0.000 0.801 206 E CB -0.229 29.454 29.700 -0.029 0.000 0.743 206 E HN 0.513 nan 8.360 nan 0.000 0.453 207 Q N 0.931 120.692 119.800 -0.064 0.000 2.119 207 Q HA -0.128 4.213 4.340 0.000 0.000 0.201 207 Q C 2.098 178.057 176.000 -0.068 0.000 0.972 207 Q CA 1.574 57.347 55.803 -0.050 0.000 0.847 207 Q CB -0.200 28.529 28.738 -0.015 0.000 0.903 207 Q HN 0.096 nan 8.270 nan 0.000 0.433 208 R N 0.433 120.886 120.500 -0.078 0.000 2.096 208 R HA -0.102 4.239 4.340 0.000 0.000 0.235 208 R C 1.900 178.128 176.300 -0.120 0.000 1.127 208 R CA 1.635 57.693 56.100 -0.070 0.000 0.968 208 R CB -0.399 29.889 30.300 -0.020 0.000 0.861 208 R HN 0.573 nan 8.270 nan 0.000 0.440 209 I N -0.798 119.633 120.570 -0.232 0.000 3.793 209 I HA 0.108 4.278 4.170 0.000 0.000 0.315 209 I C 1.402 177.429 176.117 -0.151 0.000 1.275 209 I CA 0.455 61.618 61.300 -0.228 0.000 1.214 209 I CB 0.274 38.030 38.000 -0.407 0.000 1.018 209 I HN 0.001 nan 8.210 nan 0.000 0.439 210 S N 0.245 115.872 115.700 -0.121 0.000 2.489 210 S HA 0.017 4.487 4.470 0.000 0.000 0.228 210 S C 1.632 176.197 174.600 -0.058 0.000 0.995 210 S CA 0.307 58.458 58.200 -0.082 0.000 0.934 210 S CB -0.252 62.908 63.200 -0.066 0.000 0.771 210 S HN 0.557 nan 8.310 nan 0.000 0.522 211 Q N 0.973 120.741 119.800 -0.054 0.000 2.247 211 Q HA 0.422 4.763 4.340 0.000 0.000 0.204 211 Q C 0.372 176.351 176.000 -0.034 0.000 0.872 211 Q CA 0.042 55.822 55.803 -0.038 0.000 0.951 211 Q CB 0.294 29.013 28.738 -0.031 0.000 1.099 211 Q HN 0.849 nan 8.270 nan 0.000 0.501 212 I N -2.873 117.672 120.570 -0.041 0.000 2.785 212 I HA 0.500 4.670 4.170 0.000 0.000 0.302 212 I C -0.522 175.576 176.117 -0.032 0.000 1.069 212 I CA -1.464 59.816 61.300 -0.034 0.000 1.045 212 I CB 1.791 39.771 38.000 -0.034 0.000 1.236 212 I HN -0.284 nan 8.210 nan 0.000 0.429 213 R N 3.981 124.466 120.500 -0.026 0.000 2.343 213 R HA 0.274 4.615 4.340 0.000 0.000 0.326 213 R C -0.512 175.776 176.300 -0.020 0.000 1.055 213 R CA -0.384 55.703 56.100 -0.022 0.000 0.961 213 R CB 0.413 30.701 30.300 -0.019 0.000 0.978 213 R HN 0.543 nan 8.270 nan 0.000 0.443 214 K N 2.772 123.161 120.400 -0.019 0.000 2.202 214 K HA 0.161 4.481 4.320 0.000 0.000 0.264 214 K C 0.257 176.856 176.600 -0.002 0.000 1.010 214 K CA -0.442 55.839 56.287 -0.011 0.000 0.940 214 K CB 0.695 33.188 32.500 -0.011 0.000 0.983 214 K HN 0.301 nan 8.250 nan 0.000 0.475 215 L N 2.550 123.778 121.223 0.007 0.000 2.483 215 L HA -0.034 4.306 4.340 0.000 0.000 0.276 215 L C 0.644 177.524 176.870 0.016 0.000 1.213 215 L CA -0.052 54.795 54.840 0.012 0.000 0.843 215 L CB 0.099 42.171 42.059 0.023 0.000 1.107 215 L HN 0.420 nan 8.230 nan 0.000 0.487 216 Q N 0.910 120.718 119.800 0.014 0.000 2.226 216 Q HA 0.309 4.649 4.340 0.000 0.000 0.256 216 Q C 0.765 176.780 176.000 0.024 0.000 0.962 216 Q CA -0.139 55.674 55.803 0.017 0.000 0.887 216 Q CB 1.736 30.481 28.738 0.011 0.000 1.282 216 Q HN 0.745 nan 8.270 nan 0.000 0.449 217 A N 1.817 124.653 122.820 0.027 0.000 1.948 217 A HA -0.300 4.020 4.320 0.000 0.000 0.220 217 A C 1.826 179.427 177.584 0.029 0.000 1.177 217 A CA 2.305 54.361 52.037 0.031 0.000 0.636 217 A CB -0.465 18.553 19.000 0.031 0.000 0.815 217 A HN 0.838 nan 8.150 nan 0.000 0.449 218 Q N -0.473 119.341 119.800 0.023 0.000 2.170 218 Q HA -0.248 4.092 4.340 0.000 0.000 0.203 218 Q C 1.097 177.111 176.000 0.023 0.000 0.976 218 Q CA 1.845 57.661 55.803 0.022 0.000 0.858 218 Q CB -0.324 28.424 28.738 0.017 0.000 0.907 218 Q HN 0.605 nan 8.270 nan 0.000 0.433 219 D N 0.929 121.341 120.400 0.020 0.000 2.117 219 D HA -0.146 4.494 4.640 0.000 0.000 0.197 219 D C 1.976 178.293 176.300 0.028 0.000 0.987 219 D CA 1.096 55.107 54.000 0.018 0.000 0.829 219 D CB -0.064 40.744 40.800 0.012 0.000 0.961 219 D HN 0.348 nan 8.370 nan 0.000 0.460 220 I N 1.312 121.902 120.570 0.034 0.000 2.286 220 I HA -0.117 4.054 4.170 0.000 0.000 0.245 220 I C 2.553 178.698 176.117 0.045 0.000 1.104 220 I CA 0.459 61.785 61.300 0.043 0.000 1.397 220 I CB -1.525 36.504 38.000 0.047 0.000 1.072 220 I HN -0.134 nan 8.210 nan 0.000 0.417 221 A N 0.741 123.585 122.820 0.040 0.000 1.940 221 A HA -0.260 4.061 4.320 0.000 0.000 0.219 221 A C 2.295 179.908 177.584 0.047 0.000 1.176 221 A CA 2.102 54.162 52.037 0.040 0.000 0.631 221 A CB -0.612 18.408 19.000 0.033 0.000 0.814 221 A HN 0.411 nan 8.150 nan 0.000 0.446 222 E N 0.263 120.491 120.200 0.047 0.000 2.106 222 E HA -0.017 4.333 4.350 0.000 0.000 0.192 222 E C 1.973 178.628 176.600 0.093 0.000 0.984 222 E CA 1.446 57.881 56.400 0.058 0.000 0.806 222 E CB -0.491 29.233 29.700 0.039 0.000 0.750 222 E HN 0.465 nan 8.360 nan 0.000 0.458 223 A N 0.120 122.992 122.820 0.085 0.000 1.877 223 A HA -0.155 4.165 4.320 0.000 0.000 0.216 223 A C 2.498 180.167 177.584 0.142 0.000 1.186 223 A CA 1.779 53.891 52.037 0.126 0.000 0.620 223 A CB -0.903 18.150 19.000 0.090 0.000 0.822 223 A HN 0.190 nan 8.150 nan 0.000 0.443 224 V N 0.228 120.192 119.914 0.084 0.000 2.287 224 V HA -0.285 3.835 4.120 0.000 0.000 0.248 224 V C 2.673 178.794 176.094 0.045 0.000 1.053 224 V CA 2.332 64.665 62.300 0.054 0.000 1.027 224 V CB -0.870 30.977 31.823 0.039 0.000 0.646 224 V HN 0.630 nan 8.190 nan 0.000 0.447 225 R N -0.867 119.670 120.500 0.062 0.000 2.083 225 R HA -0.241 4.099 4.340 0.000 0.000 0.237 225 R C 2.438 178.774 176.300 0.059 0.000 1.137 225 R CA 2.399 58.531 56.100 0.053 0.000 0.951 225 R CB -0.551 29.787 30.300 0.062 0.000 0.851 225 R HN 0.642 nan 8.270 nan 0.000 0.434 226 Y N 0.618 120.921 120.300 0.005 0.000 2.128 226 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 226 Y C 2.057 177.956 175.900 -0.002 0.000 1.154 226 Y CA 1.672 59.773 58.100 0.002 0.000 1.149 226 Y CB -0.610 37.851 38.460 0.002 0.000 0.976 226 Y HN 0.157 nan 8.280 nan 0.000 0.505 227 A N 0.203 122.856 122.820 -0.279 0.000 1.898 227 A HA -0.134 4.186 4.320 0.000 0.000 0.216 227 A C 2.303 179.741 177.584 -0.243 0.000 1.181 227 A CA 2.530 54.358 52.037 -0.349 0.000 0.620 227 A CB -1.568 17.367 19.000 -0.108 0.000 0.819 227 A HN 0.687 nan 8.150 nan 0.000 0.442 228 V N -2.131 117.707 119.914 -0.128 0.000 2.871 228 V HA -0.057 4.064 4.120 0.000 0.000 0.256 228 V C 2.056 178.101 176.094 -0.081 0.000 1.082 228 V CA 2.130 64.383 62.300 -0.078 0.000 1.105 228 V CB -1.397 30.409 31.823 -0.028 0.000 0.713 228 V HN 0.645 nan 8.190 nan 0.000 0.473 229 T N -1.522 112.971 114.554 -0.102 0.000 3.107 229 T HA 0.478 4.828 4.350 0.000 0.000 0.249 229 T C 0.949 175.579 174.700 -0.115 0.000 1.096 229 T CA 0.448 62.503 62.100 -0.075 0.000 1.012 229 T CB -0.329 68.520 68.868 -0.031 0.000 0.977 229 T HN 0.948 nan 8.240 nan 0.000 0.527 230 A N 3.547 126.235 122.820 -0.220 0.000 2.483 230 A HA 0.485 4.805 4.320 0.000 0.000 0.238 230 A C -1.810 175.665 177.584 -0.181 0.000 1.070 230 A CA -1.233 50.655 52.037 -0.248 0.000 0.770 230 A CB -0.293 18.481 19.000 -0.377 0.000 1.008 230 A HN 0.356 nan 8.150 nan 0.000 0.497 231 P HA -0.057 nan 4.420 nan 0.000 0.268 231 P C 0.768 177.926 177.300 -0.237 0.000 1.208 231 P CA 0.147 63.134 63.100 -0.187 0.000 0.777 231 P CB 0.242 31.799 31.700 -0.237 0.000 0.875 232 H N 2.741 121.728 119.070 -0.139 0.000 2.422 232 H HA -0.194 4.362 4.556 0.000 0.000 0.298 232 H C 1.657 176.938 175.328 -0.078 0.000 1.098 232 H CA 1.794 57.792 56.048 -0.082 0.000 1.315 232 H CB -0.031 29.724 29.762 -0.012 0.000 1.382 232 H HN 0.578 nan 8.280 nan 0.000 0.523 233 H N -0.816 118.193 119.070 -0.103 0.000 2.545 233 H HA 0.207 4.763 4.556 0.000 0.000 0.282 233 H C 0.151 175.399 175.328 -0.133 0.000 1.020 233 H CA 0.593 56.561 56.048 -0.133 0.000 1.243 233 H CB -0.116 29.626 29.762 -0.033 0.000 1.377 233 H HN 0.274 nan 8.280 nan 0.000 0.581 234 A N 1.454 124.006 122.820 -0.447 0.000 2.287 234 A HA 0.436 4.756 4.320 0.000 0.000 0.317 234 A C -0.399 177.060 177.584 -0.209 0.000 1.220 234 A CA -0.581 51.294 52.037 -0.270 0.000 0.835 234 A CB 0.948 19.762 19.000 -0.311 0.000 1.180 234 A HN 0.284 nan 8.150 nan 0.000 0.500 235 T N 2.660 117.138 114.554 -0.126 0.000 2.770 235 T HA 0.340 4.691 4.350 0.000 0.000 0.297 235 T C -0.096 174.590 174.700 -0.024 0.000 0.997 235 T CA -0.167 61.884 62.100 -0.082 0.000 0.949 235 T CB 0.673 69.505 68.868 -0.061 0.000 0.941 235 T HN 0.384 nan 8.240 nan 0.000 0.457 236 V N 4.868 124.756 119.914 -0.043 0.000 2.287 236 V HA 0.056 4.176 4.120 0.000 0.000 0.246 236 V C 1.449 177.573 176.094 0.050 0.000 1.165 236 V CA -0.063 62.241 62.300 0.007 0.000 1.088 236 V CB -0.649 31.148 31.823 -0.043 0.000 1.242 236 V HN 0.884 nan 8.190 nan 0.000 0.497 237 H N 2.950 122.011 119.070 -0.015 0.000 2.428 237 H HA 0.120 4.677 4.556 0.000 0.000 0.296 237 H C 0.804 176.127 175.328 -0.008 0.000 1.062 237 H CA 1.448 57.485 56.048 -0.019 0.000 1.350 237 H CB 0.505 30.250 29.762 -0.027 0.000 1.403 237 H HN 0.663 nan 8.280 nan 0.000 0.533 238 E N -0.122 120.046 120.200 -0.054 0.000 2.278 238 E HA 0.354 4.705 4.350 0.000 0.000 0.272 238 E C -1.298 175.318 176.600 0.027 0.000 0.890 238 E CA -0.477 55.871 56.400 -0.086 0.000 0.770 238 E CB 2.048 31.706 29.700 -0.070 0.000 1.212 238 E HN 0.179 nan 8.360 nan 0.000 0.415 239 I N 3.764 124.357 120.570 0.039 0.000 2.410 239 I HA 0.302 4.472 4.170 0.000 0.000 0.286 239 I C -1.066 175.147 176.117 0.160 0.000 1.009 239 I CA -0.817 60.546 61.300 0.104 0.000 1.111 239 I CB 1.062 39.130 38.000 0.113 0.000 1.262 239 I HN 0.400 nan 8.210 nan 0.000 0.443 240 F N 8.637 128.574 119.950 -0.020 0.000 2.332 240 F HA 0.549 5.076 4.527 0.001 0.000 0.368 240 F C -0.673 175.116 175.800 -0.017 0.000 1.110 240 F CA -1.626 56.358 58.000 -0.027 0.000 1.087 240 F CB 0.987 39.968 39.000 -0.032 0.000 1.235 240 F HN 0.283 nan 8.300 nan 0.000 0.470 241 I N 7.502 128.157 120.570 0.141 0.000 2.389 241 I HA 0.490 4.660 4.170 0.000 0.000 0.288 241 I C -1.008 175.053 176.117 -0.093 0.000 0.999 241 I CA -0.483 60.795 61.300 -0.038 0.000 1.129 241 I CB 0.740 38.748 38.000 0.014 0.000 1.288 241 I HN 0.579 nan 8.210 nan 0.000 0.444 242 R N 6.749 127.121 120.500 -0.212 0.000 2.732 242 R HA 0.565 4.906 4.340 0.000 0.000 0.278 242 R C -2.588 173.654 176.300 -0.097 0.000 0.976 242 R CA -1.810 54.181 56.100 -0.181 0.000 0.963 242 R CB 1.311 31.426 30.300 -0.308 0.000 1.150 242 R HN 0.401 nan 8.270 nan 0.000 0.478 243 P HA 0.057 nan 4.420 nan 0.000 0.271 243 P C 0.148 177.416 177.300 -0.053 0.000 1.226 243 P CA 0.040 63.116 63.100 -0.039 0.000 0.765 243 P CB 0.745 32.433 31.700 -0.020 0.000 0.835 244 T N 0.335 114.859 114.554 -0.050 0.000 2.849 244 T HA -0.139 4.211 4.350 0.000 0.000 0.270 244 T C 0.917 175.593 174.700 -0.039 0.000 1.066 244 T CA 1.503 63.574 62.100 -0.050 0.000 1.130 244 T CB -0.452 68.391 68.868 -0.042 0.000 0.864 244 T HN 0.449 nan 8.240 nan 0.000 0.481 245 D N 0.668 121.049 120.400 -0.032 0.000 2.347 245 D HA 0.028 4.669 4.640 0.000 0.000 0.215 245 D C 0.965 177.252 176.300 -0.022 0.000 0.976 245 D CA 0.466 54.451 54.000 -0.025 0.000 0.884 245 D CB 0.025 40.810 40.800 -0.024 0.000 0.915 245 D HN 0.443 nan 8.370 nan 0.000 0.526 246 Q N 1.226 121.011 119.800 -0.024 0.000 2.372 246 Q HA 0.296 4.636 4.340 0.000 0.000 0.259 246 Q C -0.299 175.693 176.000 -0.013 0.000 0.993 246 Q CA -0.437 55.358 55.803 -0.014 0.000 0.854 246 Q CB 1.453 30.187 28.738 -0.006 0.000 1.231 246 Q HN -0.178 nan 8.270 nan 0.000 0.462 247 V N 0.000 119.911 119.914 -0.004 0.000 2.409 247 V HA 0.000 4.120 4.120 0.000 0.000 0.244 247 V CA 0.000 62.301 62.300 0.002 0.000 1.235 247 V CB 0.000 31.827 31.823 0.007 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556