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 3pk0_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMFDLQGRS VVVTGGTKGI GRGIATVFAR AGANVAVAGR STADIDACVA DATA SEQUENCE DLDQLGSGKV IGVQTDVSDR AQCDALAGRA VEEFGGIDVV CANAGVFPDA DATA SEQUENCE PLATMTPEQL NGIFAVNVNG TFYAVQACLD ALIASGSGRV VLTSSITGPI DATA SEQUENCE TGYPGWSHYG ATKAAQLGFM RTAAIELAPH KITVNAIMPG NIMTEGLLEN DATA SEQUENCE GEEYIASMAR SIPAGALGTP EDIGHLAAFL ATKEAGYITG QAIAVDGGQV DATA SEQUENCE LPESLDAIAT 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 -1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 0 S N 1.097 116.791 115.700 -0.010 0.000 2.587 0 S HA 0.385 4.855 4.470 0.001 0.000 0.260 0 S C 0.528 175.095 174.600 -0.056 0.000 1.353 0 S CA -0.100 58.087 58.200 -0.022 0.000 0.995 0 S CB 0.691 63.895 63.200 0.006 0.000 0.912 0 S HN 0.428 nan 8.310 nan 0.000 0.568 1 M N 1.823 121.353 119.600 -0.118 0.000 2.251 1 M HA 0.080 4.560 4.480 0.001 0.000 0.343 1 M C -0.820 175.368 176.300 -0.185 0.000 1.245 1 M CA 0.486 55.599 55.300 -0.313 0.000 1.061 1 M CB -0.658 31.663 32.600 -0.465 0.000 1.723 1 M HN 0.647 nan 8.290 nan 0.000 0.449 2 F N 1.248 121.230 119.950 0.052 0.000 3.074 2 F HA -0.225 4.303 4.527 0.001 0.000 0.289 2 F C 0.183 176.010 175.800 0.046 0.000 0.863 2 F CA 0.787 58.825 58.000 0.062 0.000 1.121 2 F CB -2.911 36.147 39.000 0.097 0.000 1.169 2 F HN 0.618 nan 8.300 nan 0.000 0.570 3 D N 1.130 121.619 120.400 0.148 0.000 2.458 3 D HA 0.313 4.954 4.640 0.001 0.000 0.243 3 D C 0.761 177.127 176.300 0.110 0.000 1.146 3 D CA 0.426 54.487 54.000 0.103 0.000 0.877 3 D CB 0.563 41.394 40.800 0.052 0.000 1.176 3 D HN 0.380 nan 8.370 nan 0.000 0.461 4 L N 2.598 123.885 121.223 0.107 0.000 3.069 4 L HA 0.183 4.524 4.340 0.001 0.000 0.271 4 L C 0.809 177.725 176.870 0.077 0.000 1.201 4 L CA -0.319 54.590 54.840 0.115 0.000 1.015 4 L CB 0.087 42.252 42.059 0.176 0.000 1.371 4 L HN 0.446 nan 8.230 nan 0.000 0.574 5 Q N 1.150 120.982 119.800 0.052 0.000 2.271 5 Q HA 0.216 4.556 4.340 0.001 0.000 0.273 5 Q C 1.244 177.247 176.000 0.006 0.000 1.051 5 Q CA 1.096 56.915 55.803 0.026 0.000 0.901 5 Q CB 0.607 29.358 28.738 0.023 0.000 1.174 5 Q HN 0.402 nan 8.270 nan 0.000 0.385 6 G N 3.765 112.551 108.800 -0.022 0.000 2.184 6 G HA2 -0.255 3.705 3.960 0.001 0.000 0.264 6 G HA3 -0.255 3.705 3.960 0.001 0.000 0.264 6 G C 0.040 174.903 174.900 -0.062 0.000 0.975 6 G CA -0.016 45.054 45.100 -0.050 0.000 0.642 6 G HN 0.589 nan 8.290 nan 0.000 0.536 7 R N 0.620 121.096 120.500 -0.040 0.000 2.590 7 R HA 0.424 4.764 4.340 0.001 0.000 0.274 7 R C -0.099 176.122 176.300 -0.131 0.000 1.061 7 R CA 0.283 56.354 56.100 -0.048 0.000 1.081 7 R CB 0.795 31.096 30.300 0.003 0.000 0.984 7 R HN 0.230 nan 8.270 nan 0.000 0.448 8 S N 1.465 117.089 115.700 -0.126 0.000 2.456 8 S HA 0.408 4.878 4.470 0.001 0.000 0.316 8 S C -0.369 174.161 174.600 -0.117 0.000 1.089 8 S CA -0.750 57.351 58.200 -0.164 0.000 1.101 8 S CB 1.623 64.821 63.200 -0.003 0.000 0.995 8 S HN 0.259 nan 8.310 nan 0.000 0.468 9 V N 3.732 123.546 119.914 -0.166 0.000 2.604 9 V HA 0.520 4.641 4.120 0.001 0.000 0.305 9 V C -0.410 175.652 176.094 -0.054 0.000 1.043 9 V CA -0.755 61.396 62.300 -0.248 0.000 0.888 9 V CB 1.963 33.408 31.823 -0.631 0.000 0.995 9 V HN 0.621 nan 8.190 nan 0.000 0.429 10 V N 4.975 124.856 119.914 -0.055 0.000 2.398 10 V HA 0.482 4.602 4.120 0.001 0.000 0.286 10 V C -0.313 175.763 176.094 -0.031 0.000 1.026 10 V CA -0.495 61.804 62.300 -0.001 0.000 0.868 10 V CB 1.940 33.769 31.823 0.011 0.000 0.982 10 V HN 0.634 nan 8.190 nan 0.000 0.443 11 V N 4.422 124.336 119.914 0.001 0.000 2.350 11 V HA 0.395 4.516 4.120 0.001 0.000 0.285 11 V C 0.460 176.571 176.094 0.028 0.000 1.014 11 V CA -0.559 61.752 62.300 0.018 0.000 0.831 11 V CB 1.786 33.636 31.823 0.044 0.000 1.000 11 V HN 1.003 nan 8.190 nan 0.000 0.433 12 T N 0.885 115.455 114.554 0.027 0.000 2.904 12 T HA 0.523 4.873 4.350 0.001 0.000 0.290 12 T C 1.085 175.806 174.700 0.034 0.000 1.018 12 T CA 0.305 62.422 62.100 0.028 0.000 1.075 12 T CB 1.378 70.262 68.868 0.026 0.000 0.986 12 T HN 1.811 nan 8.240 nan 0.000 0.523 13 G N 1.082 109.901 108.800 0.032 0.000 2.395 13 G HA2 -0.120 3.840 3.960 0.001 0.000 0.300 13 G HA3 -0.120 3.840 3.960 0.001 0.000 0.300 13 G C 0.759 175.683 174.900 0.041 0.000 0.998 13 G CA 0.055 45.176 45.100 0.036 0.000 1.046 13 G HN 1.469 nan 8.290 nan 0.000 0.513 14 G N -0.999 107.824 108.800 0.039 0.000 3.141 14 G HA2 0.319 4.279 3.960 0.001 0.000 0.218 14 G HA3 0.319 4.279 3.960 0.001 0.000 0.218 14 G C 1.391 176.315 174.900 0.040 0.000 1.170 14 G CA 1.412 46.539 45.100 0.045 0.000 0.769 14 G HN 1.201 nan 8.290 nan 0.000 0.546 15 T N -3.925 110.649 114.554 0.034 0.000 3.060 15 T HA 0.509 4.859 4.350 0.001 0.000 0.249 15 T C 0.833 175.550 174.700 0.027 0.000 1.079 15 T CA 1.007 63.125 62.100 0.029 0.000 1.013 15 T CB 0.161 69.042 68.868 0.022 0.000 0.975 15 T HN 0.482 nan 8.240 nan 0.000 0.518 16 K N -0.091 120.329 120.400 0.032 0.000 2.512 16 K HA 0.773 5.093 4.320 0.001 0.000 0.263 16 K C 0.737 177.362 176.600 0.042 0.000 0.966 16 K CA -0.269 56.038 56.287 0.034 0.000 0.851 16 K CB 0.681 33.201 32.500 0.034 0.000 1.395 16 K HN 0.959 nan 8.250 nan 0.000 0.440 17 G N 0.508 109.332 108.800 0.040 0.000 2.596 17 G HA2 -0.288 3.673 3.960 0.001 0.000 0.295 17 G HA3 -0.288 3.673 3.960 0.001 0.000 0.295 17 G C 1.210 176.129 174.900 0.033 0.000 1.240 17 G CA 0.833 45.959 45.100 0.044 0.000 0.985 17 G HN 1.270 nan 8.290 nan 0.000 0.555 18 I N 1.780 122.372 120.570 0.038 0.000 2.226 18 I HA -0.062 4.108 4.170 0.001 0.000 0.245 18 I C 3.084 179.221 176.117 0.033 0.000 1.100 18 I CA 1.870 63.185 61.300 0.025 0.000 1.374 18 I CB -0.703 37.311 38.000 0.025 0.000 1.057 18 I HN 0.631 nan 8.210 nan 0.000 0.413 19 G N 0.413 109.242 108.800 0.049 0.000 2.422 19 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 19 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 19 G C 1.779 176.710 174.900 0.051 0.000 1.146 19 G CA 0.590 45.723 45.100 0.055 0.000 0.769 19 G HN 0.284 nan 8.290 nan 0.000 0.547 20 R N 0.278 120.802 120.500 0.039 0.000 2.092 20 R HA 0.001 4.342 4.340 0.001 0.000 0.231 20 R C 2.723 179.034 176.300 0.019 0.000 1.119 20 R CA 1.426 57.546 56.100 0.033 0.000 0.970 20 R CB -0.623 29.693 30.300 0.026 0.000 0.864 20 R HN 0.307 nan 8.270 nan 0.000 0.440 21 G N 1.132 109.935 108.800 0.004 0.000 2.418 21 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 21 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 21 G C 1.438 176.311 174.900 -0.047 0.000 1.158 21 G CA 0.948 46.028 45.100 -0.034 0.000 0.771 21 G HN 0.267 nan 8.290 nan 0.000 0.545 22 I N 1.388 121.963 120.570 0.009 0.000 2.142 22 I HA -0.198 3.973 4.170 0.001 0.000 0.240 22 I C 3.333 179.548 176.117 0.164 0.000 1.078 22 I CA 1.105 62.446 61.300 0.070 0.000 1.343 22 I CB -0.305 37.782 38.000 0.144 0.000 1.046 22 I HN 0.246 nan 8.210 nan 0.000 0.405 23 A N 0.276 123.185 122.820 0.149 0.000 1.908 23 A HA -0.228 4.092 4.320 0.001 0.000 0.218 23 A C 2.381 180.039 177.584 0.122 0.000 1.181 23 A CA 2.573 54.707 52.037 0.163 0.000 0.627 23 A CB -1.181 17.877 19.000 0.097 0.000 0.818 23 A HN 0.411 nan 8.150 nan 0.000 0.445 24 T N -0.365 114.217 114.554 0.046 0.000 2.720 24 T HA -0.129 4.222 4.350 0.001 0.000 0.268 24 T C 1.880 176.562 174.700 -0.030 0.000 1.037 24 T CA 1.668 63.772 62.100 0.006 0.000 1.144 24 T CB -0.430 68.425 68.868 -0.022 0.000 0.864 24 T HN 0.175 nan 8.240 nan 0.000 0.444 25 V N 0.613 120.457 119.914 -0.118 0.000 2.358 25 V HA -0.099 4.022 4.120 0.001 0.000 0.246 25 V C 2.123 178.111 176.094 -0.177 0.000 1.047 25 V CA 1.537 63.696 62.300 -0.235 0.000 1.035 25 V CB -0.776 30.758 31.823 -0.482 0.000 0.658 25 V HN 0.366 nan 8.190 nan 0.000 0.452 26 F N 0.933 120.862 119.950 -0.036 0.000 2.134 26 F HA -0.153 4.375 4.527 0.001 0.000 0.299 26 F C 2.451 178.237 175.800 -0.024 0.000 1.097 26 F CA 1.453 59.440 58.000 -0.022 0.000 1.264 26 F CB -1.064 37.923 39.000 -0.022 0.000 1.001 26 F HN 0.090 nan 8.300 nan 0.000 0.479 27 A N 0.146 123.057 122.820 0.151 0.000 1.902 27 A HA -0.196 4.125 4.320 0.001 0.000 0.217 27 A C 2.337 179.950 177.584 0.047 0.000 1.181 27 A CA 1.579 53.660 52.037 0.075 0.000 0.623 27 A CB -0.663 18.370 19.000 0.055 0.000 0.818 27 A HN 0.304 nan 8.150 nan 0.000 0.443 28 R N -0.590 119.929 120.500 0.032 0.000 2.120 28 R HA -0.075 4.266 4.340 0.001 0.000 0.234 28 R C 2.077 178.397 176.300 0.032 0.000 1.123 28 R CA 1.087 57.202 56.100 0.025 0.000 0.975 28 R CB -0.416 29.895 30.300 0.017 0.000 0.866 28 R HN 0.494 nan 8.270 nan 0.000 0.446 29 A N 0.144 122.986 122.820 0.038 0.000 2.235 29 A HA 0.175 4.496 4.320 0.001 0.000 0.208 29 A C 1.377 178.996 177.584 0.058 0.000 1.172 29 A CA 0.828 52.895 52.037 0.051 0.000 0.786 29 A CB -0.178 18.852 19.000 0.049 0.000 0.804 29 A HN 0.472 nan 8.150 nan 0.000 0.479 30 G N -2.105 106.722 108.800 0.045 0.000 2.143 30 G HA2 0.072 4.032 3.960 0.001 0.000 0.249 30 G HA3 0.072 4.032 3.960 0.001 0.000 0.249 30 G C 0.439 175.343 174.900 0.006 0.000 0.981 30 G CA 0.346 45.459 45.100 0.023 0.000 0.665 30 G HN 1.575 nan 8.290 nan 0.000 0.528 31 A N -0.124 122.717 122.820 0.035 0.000 2.386 31 A HA 0.602 4.923 4.320 0.001 0.000 0.248 31 A C 0.549 178.046 177.584 -0.146 0.000 1.082 31 A CA -0.222 51.803 52.037 -0.021 0.000 0.789 31 A CB 0.296 19.352 19.000 0.093 0.000 1.025 31 A HN 0.377 nan 8.150 nan 0.000 0.490 32 N N 0.165 118.660 118.700 -0.342 0.000 2.514 32 N HA 0.404 5.144 4.740 0.001 0.000 0.277 32 N C -1.035 174.133 175.510 -0.571 0.000 1.126 32 N CA 0.022 52.651 53.050 -0.702 0.000 0.978 32 N CB 1.474 39.078 38.487 -1.470 0.000 1.106 32 N HN 0.296 nan 8.380 nan 0.000 0.461 33 V N 0.810 120.561 119.914 -0.272 0.000 2.577 33 V HA 0.554 4.674 4.120 0.001 0.000 0.303 33 V C -0.279 175.998 176.094 0.305 0.000 1.042 33 V CA -1.079 61.236 62.300 0.025 0.000 0.872 33 V CB 1.583 33.430 31.823 0.039 0.000 0.998 33 V HN 0.746 nan 8.190 nan 0.000 0.423 34 A N 4.795 127.819 122.820 0.340 0.000 2.249 34 A HA 0.779 5.099 4.320 0.001 0.000 0.314 34 A C -0.509 177.132 177.584 0.096 0.000 1.290 34 A CA -0.455 51.704 52.037 0.203 0.000 0.893 34 A CB 0.883 19.938 19.000 0.090 0.000 1.165 34 A HN 0.700 nan 8.150 nan 0.000 0.530 35 V N 2.469 122.428 119.914 0.074 0.000 2.407 35 V HA 0.587 4.707 4.120 0.001 0.000 0.278 35 V C 0.702 176.815 176.094 0.031 0.000 1.037 35 V CA -0.072 62.258 62.300 0.051 0.000 0.900 35 V CB 0.984 32.838 31.823 0.052 0.000 0.983 35 V HN 1.048 nan 8.190 nan 0.000 0.459 36 A N 3.835 126.670 122.820 0.026 0.000 2.325 36 A HA 1.008 5.329 4.320 0.001 0.000 0.333 36 A C 0.262 177.858 177.584 0.019 0.000 1.155 36 A CA 0.096 52.143 52.037 0.017 0.000 0.814 36 A CB 1.638 20.647 19.000 0.015 0.000 1.206 36 A HN 1.225 nan 8.150 nan 0.000 0.482 37 G N -0.217 108.592 108.800 0.014 0.000 2.550 37 G HA2 0.468 4.428 3.960 0.001 0.000 0.293 37 G HA3 0.468 4.428 3.960 0.001 0.000 0.293 37 G C -0.151 174.753 174.900 0.007 0.000 1.402 37 G CA -0.659 44.449 45.100 0.013 0.000 0.784 37 G HN 0.556 nan 8.290 nan 0.000 0.482 38 R N -0.669 119.834 120.500 0.004 0.000 2.237 38 R HA 0.202 4.542 4.340 0.001 0.000 0.195 38 R C 0.933 177.232 176.300 -0.001 0.000 0.956 38 R CA 0.497 56.597 56.100 0.000 0.000 1.029 38 R CB 0.584 30.881 30.300 -0.004 0.000 0.972 38 R HN 0.347 nan 8.270 nan 0.000 0.493 39 S N 0.822 116.521 115.700 -0.000 0.000 2.433 39 S HA 0.107 4.577 4.470 0.001 0.000 0.310 39 S C 1.153 175.754 174.600 0.001 0.000 1.097 39 S CA -0.621 57.578 58.200 -0.001 0.000 1.103 39 S CB 1.534 64.733 63.200 -0.002 0.000 0.992 39 S HN 0.300 nan 8.310 nan 0.000 0.469 40 T N 3.228 117.782 114.554 0.001 0.000 2.833 40 T HA -0.045 4.305 4.350 0.001 0.000 0.269 40 T C 1.971 176.673 174.700 0.003 0.000 1.054 40 T CA 1.087 63.188 62.100 0.002 0.000 1.135 40 T CB -0.574 68.294 68.868 -0.000 0.000 0.869 40 T HN 0.694 nan 8.240 nan 0.000 0.466 41 A N 2.354 125.176 122.820 0.003 0.000 1.877 41 A HA -0.108 4.213 4.320 0.001 0.000 0.216 41 A C 2.206 179.794 177.584 0.006 0.000 1.186 41 A CA 1.732 53.771 52.037 0.004 0.000 0.620 41 A CB -0.803 18.198 19.000 0.002 0.000 0.822 41 A HN 0.461 nan 8.150 nan 0.000 0.443 42 D N -0.031 120.372 120.400 0.006 0.000 2.144 42 D HA -0.087 4.554 4.640 0.001 0.000 0.200 42 D C 1.858 178.165 176.300 0.012 0.000 0.978 42 D CA 1.020 55.025 54.000 0.009 0.000 0.833 42 D CB -0.324 40.481 40.800 0.008 0.000 0.961 42 D HN 0.532 nan 8.370 nan 0.000 0.470 43 I N 1.172 121.749 120.570 0.012 0.000 2.142 43 I HA -0.245 3.925 4.170 0.001 0.000 0.240 43 I C 1.868 177.995 176.117 0.017 0.000 1.078 43 I CA 1.112 62.421 61.300 0.015 0.000 1.343 43 I CB -0.137 37.870 38.000 0.012 0.000 1.046 43 I HN -0.136 nan 8.210 nan 0.000 0.405 44 D N 1.064 121.472 120.400 0.013 0.000 2.117 44 D HA -0.151 4.489 4.640 0.001 0.000 0.197 44 D C 2.242 178.551 176.300 0.015 0.000 0.987 44 D CA 1.601 55.609 54.000 0.014 0.000 0.829 44 D CB -0.248 40.558 40.800 0.010 0.000 0.961 44 D HN 0.360 nan 8.370 nan 0.000 0.460 45 A N 0.465 123.293 122.820 0.014 0.000 1.877 45 A HA -0.197 4.124 4.320 0.001 0.000 0.216 45 A C 2.521 180.116 177.584 0.018 0.000 1.186 45 A CA 1.605 53.650 52.037 0.014 0.000 0.620 45 A CB -1.205 17.802 19.000 0.012 0.000 0.822 45 A HN 0.425 nan 8.150 nan 0.000 0.443 46 C N -0.905 118.407 119.300 0.020 0.000 2.413 46 C HA -0.081 4.380 4.460 0.001 0.000 0.276 46 C C 2.698 177.706 174.990 0.029 0.000 1.236 46 C CA 1.439 60.471 59.018 0.024 0.000 1.735 46 C CB -1.361 26.395 27.740 0.027 0.000 2.031 46 C HN 0.409 nan 8.230 nan 0.000 0.474 47 V N 1.578 121.511 119.914 0.031 0.000 2.343 47 V HA -0.132 3.988 4.120 0.001 0.000 0.247 47 V C 2.908 179.022 176.094 0.033 0.000 1.051 47 V CA 2.135 64.457 62.300 0.037 0.000 1.036 47 V CB -1.341 30.505 31.823 0.038 0.000 0.654 47 V HN 0.703 nan 8.190 nan 0.000 0.451 48 A N 0.066 122.901 122.820 0.026 0.000 1.883 48 A HA -0.277 4.044 4.320 0.001 0.000 0.217 48 A C 2.007 179.605 177.584 0.022 0.000 1.186 48 A CA 2.219 54.269 52.037 0.023 0.000 0.624 48 A CB -0.633 18.377 19.000 0.018 0.000 0.822 48 A HN 0.551 nan 8.150 nan 0.000 0.444 49 D N -0.058 120.355 120.400 0.021 0.000 2.117 49 D HA -0.070 4.570 4.640 0.001 0.000 0.198 49 D C 1.968 178.281 176.300 0.023 0.000 0.982 49 D CA 1.019 55.031 54.000 0.020 0.000 0.828 49 D CB -0.354 40.457 40.800 0.018 0.000 0.967 49 D HN 0.460 nan 8.370 nan 0.000 0.464 50 L N 0.612 121.852 121.223 0.028 0.000 2.141 50 L HA -0.128 4.213 4.340 0.001 0.000 0.209 50 L C 2.045 178.933 176.870 0.031 0.000 1.094 50 L CA 0.796 55.655 54.840 0.032 0.000 0.763 50 L CB -0.224 41.860 42.059 0.042 0.000 0.908 50 L HN -0.092 nan 8.230 nan 0.000 0.437 51 D N -0.357 120.062 120.400 0.032 0.000 2.264 51 D HA -0.162 4.478 4.640 0.001 0.000 0.208 51 D C 2.150 178.464 176.300 0.024 0.000 0.966 51 D CA 0.828 54.846 54.000 0.031 0.000 0.864 51 D CB 0.185 41.006 40.800 0.035 0.000 0.933 51 D HN 0.192 nan 8.370 nan 0.000 0.499 52 Q N -0.406 119.407 119.800 0.022 0.000 2.435 52 Q HA 0.054 4.394 4.340 0.001 0.000 0.207 52 Q C 2.048 178.059 176.000 0.017 0.000 0.956 52 Q CA 0.208 56.022 55.803 0.018 0.000 0.917 52 Q CB 0.275 29.023 28.738 0.017 0.000 0.997 52 Q HN 0.446 nan 8.270 nan 0.000 0.497 53 L N -1.151 120.083 121.223 0.019 0.000 2.418 53 L HA 0.165 4.505 4.340 0.001 0.000 0.218 53 L C 1.066 177.947 176.870 0.019 0.000 1.125 53 L CA 0.455 55.307 54.840 0.019 0.000 0.835 53 L CB 0.115 42.186 42.059 0.020 0.000 0.953 53 L HN 0.064 nan 8.230 nan 0.000 0.454 54 G N -1.392 107.418 108.800 0.017 0.000 2.550 54 G HA2 0.218 4.179 3.960 0.001 0.000 0.293 54 G HA3 0.218 4.179 3.960 0.001 0.000 0.293 54 G C 0.178 175.083 174.900 0.008 0.000 1.402 54 G CA 0.272 45.380 45.100 0.014 0.000 0.784 54 G HN -0.105 nan 8.290 nan 0.000 0.482 55 S N -1.038 114.664 115.700 0.004 0.000 2.522 55 S HA 0.268 4.738 4.470 0.001 0.000 0.227 55 S C 1.359 175.950 174.600 -0.015 0.000 0.986 55 S CA 0.763 58.962 58.200 -0.001 0.000 0.929 55 S CB -0.142 63.058 63.200 -0.000 0.000 0.769 55 S HN 1.320 nan 8.310 nan 0.000 0.529 56 G N 1.217 109.999 108.800 -0.031 0.000 2.569 56 G HA2 0.322 4.282 3.960 0.001 0.000 0.249 56 G HA3 0.322 4.282 3.960 0.001 0.000 0.249 56 G C -0.574 174.289 174.900 -0.061 0.000 1.216 56 G CA -0.761 44.292 45.100 -0.077 0.000 0.845 56 G HN 0.436 nan 8.290 nan 0.000 0.568 57 K N -0.059 120.283 120.400 -0.097 0.000 2.249 57 K HA 0.430 4.750 4.320 0.001 0.000 0.280 57 K C -0.708 175.926 176.600 0.056 0.000 1.033 57 K CA -0.459 55.841 56.287 0.022 0.000 0.946 57 K CB 0.904 33.487 32.500 0.138 0.000 1.005 57 K HN 0.158 nan 8.250 nan 0.000 0.469 58 V N 6.316 126.307 119.914 0.128 0.000 2.555 58 V HA 0.485 4.605 4.120 0.001 0.000 0.302 58 V C -0.035 176.172 176.094 0.189 0.000 1.038 58 V CA -0.852 61.546 62.300 0.163 0.000 0.887 58 V CB 1.291 33.167 31.823 0.088 0.000 0.991 58 V HN 0.797 nan 8.190 nan 0.000 0.434 59 I N 0.996 121.692 120.570 0.211 0.000 2.934 59 I HA 1.043 5.214 4.170 0.001 0.000 0.306 59 I C -0.062 176.092 176.117 0.062 0.000 1.110 59 I CA -0.739 60.618 61.300 0.095 0.000 1.019 59 I CB 2.652 40.653 38.000 0.001 0.000 1.227 59 I HN 0.676 nan 8.210 nan 0.000 0.434 60 G N 2.999 111.814 108.800 0.025 0.000 2.566 60 G HA2 0.645 4.605 3.960 0.001 0.000 0.311 60 G HA3 0.645 4.605 3.960 0.001 0.000 0.311 60 G C -1.483 173.415 174.900 -0.003 0.000 1.322 60 G CA -0.632 44.479 45.100 0.017 0.000 0.969 60 G HN 0.531 nan 8.290 nan 0.000 0.490 61 V N 1.927 121.837 119.914 -0.005 0.000 2.525 61 V HA 0.341 4.461 4.120 0.001 0.000 0.299 61 V C 0.004 176.094 176.094 -0.007 0.000 1.034 61 V CA -0.828 61.462 62.300 -0.016 0.000 0.863 61 V CB 1.558 33.364 31.823 -0.030 0.000 0.999 61 V HN 0.869 nan 8.190 nan 0.000 0.423 62 Q N 2.716 122.512 119.800 -0.007 0.000 2.286 62 Q HA 0.434 4.774 4.340 0.001 0.000 0.267 62 Q C -0.686 175.312 176.000 -0.003 0.000 1.028 62 Q CA 0.385 56.186 55.803 -0.003 0.000 0.901 62 Q CB 0.737 29.473 28.738 -0.004 0.000 1.183 62 Q HN 0.847 nan 8.270 nan 0.000 0.392 63 T N 3.736 118.291 114.554 0.003 0.000 3.071 63 T HA 0.115 4.466 4.350 0.001 0.000 0.311 63 T C -1.549 173.160 174.700 0.014 0.000 1.042 63 T CA -0.803 61.301 62.100 0.007 0.000 1.028 63 T CB 1.244 70.118 68.868 0.010 0.000 1.068 63 T HN 0.545 nan 8.240 nan 0.000 0.451 64 D N 2.884 123.295 120.400 0.018 0.000 2.428 64 D HA 0.197 4.837 4.640 0.001 0.000 0.221 64 D C 1.572 177.902 176.300 0.050 0.000 1.123 64 D CA -0.831 53.186 54.000 0.027 0.000 0.869 64 D CB 1.062 41.877 40.800 0.024 0.000 1.032 64 D HN 0.345 nan 8.370 nan 0.000 0.506 65 V N 2.231 122.178 119.914 0.055 0.000 2.867 65 V HA -0.146 3.975 4.120 0.001 0.000 0.260 65 V C 1.802 177.990 176.094 0.156 0.000 1.099 65 V CA 1.692 64.046 62.300 0.090 0.000 1.122 65 V CB -1.124 30.736 31.823 0.061 0.000 0.708 65 V HN 0.526 nan 8.190 nan 0.000 0.490 66 S N -0.265 115.509 115.700 0.123 0.000 2.555 66 S HA -0.073 4.397 4.470 0.001 0.000 0.230 66 S C 0.789 175.549 174.600 0.267 0.000 0.978 66 S CA 0.737 59.038 58.200 0.167 0.000 0.934 66 S CB -0.605 62.650 63.200 0.092 0.000 0.766 66 S HN 0.726 nan 8.310 nan 0.000 0.533 67 D N 1.016 121.521 120.400 0.174 0.000 2.392 67 D HA 0.350 4.991 4.640 0.001 0.000 0.228 67 D C 0.944 177.217 176.300 -0.045 0.000 1.074 67 D CA -0.666 53.370 54.000 0.060 0.000 0.838 67 D CB 1.531 42.342 40.800 0.019 0.000 1.067 67 D HN 0.020 nan 8.370 nan 0.000 0.511 68 R N 3.989 124.259 120.500 -0.383 0.000 2.103 68 R HA -0.148 4.193 4.340 0.001 0.000 0.242 68 R C 1.678 177.833 176.300 -0.242 0.000 1.142 68 R CA 2.285 58.018 56.100 -0.612 0.000 0.960 68 R CB -0.733 28.953 30.300 -1.024 0.000 0.858 68 R HN 0.448 nan 8.270 nan 0.000 0.439 69 A N 0.224 122.938 122.820 -0.177 0.000 1.940 69 A HA -0.217 4.104 4.320 0.001 0.000 0.219 69 A C 2.094 179.640 177.584 -0.063 0.000 1.176 69 A CA 1.725 53.701 52.037 -0.102 0.000 0.631 69 A CB -0.502 18.451 19.000 -0.078 0.000 0.814 69 A HN 0.592 nan 8.150 nan 0.000 0.446 70 Q N -1.227 118.546 119.800 -0.045 0.000 2.172 70 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 70 Q C 2.265 178.258 176.000 -0.011 0.000 0.964 70 Q CA 1.389 57.179 55.803 -0.021 0.000 0.855 70 Q CB -0.383 28.352 28.738 -0.004 0.000 0.918 70 Q HN 0.771 nan 8.270 nan 0.000 0.444 71 C N 1.122 120.421 119.300 -0.002 0.000 2.429 71 C HA -0.123 4.337 4.460 0.001 0.000 0.277 71 C C 2.084 177.071 174.990 -0.006 0.000 1.262 71 C CA 0.587 59.616 59.018 0.018 0.000 1.733 71 C CB -0.725 27.058 27.740 0.071 0.000 2.010 71 C HN 0.522 nan 8.230 nan 0.000 0.483 72 D N 1.044 121.427 120.400 -0.028 0.000 2.117 72 D HA -0.090 4.550 4.640 0.001 0.000 0.197 72 D C 2.289 178.569 176.300 -0.034 0.000 0.987 72 D CA 1.728 55.709 54.000 -0.033 0.000 0.829 72 D CB -0.517 40.255 40.800 -0.047 0.000 0.961 72 D HN 0.507 nan 8.370 nan 0.000 0.460 73 A N 0.720 123.519 122.820 -0.035 0.000 1.902 73 A HA -0.128 4.192 4.320 0.001 0.000 0.217 73 A C 2.157 179.714 177.584 -0.044 0.000 1.181 73 A CA 1.011 53.025 52.037 -0.038 0.000 0.623 73 A CB -0.670 18.310 19.000 -0.034 0.000 0.818 73 A HN 0.256 nan 8.150 nan 0.000 0.443 74 L N -0.072 121.130 121.223 -0.035 0.000 2.017 74 L HA -0.073 4.268 4.340 0.001 0.000 0.208 74 L C 2.620 179.456 176.870 -0.057 0.000 1.073 74 L CA 2.378 57.194 54.840 -0.041 0.000 0.745 74 L CB -0.909 41.138 42.059 -0.019 0.000 0.894 74 L HN 0.325 nan 8.230 nan 0.000 0.432 75 A N -0.305 122.491 122.820 -0.040 0.000 1.908 75 A HA -0.117 4.203 4.320 0.001 0.000 0.218 75 A C 2.364 179.910 177.584 -0.062 0.000 1.181 75 A CA 1.771 53.783 52.037 -0.042 0.000 0.627 75 A CB -1.725 17.262 19.000 -0.021 0.000 0.818 75 A HN 0.572 nan 8.150 nan 0.000 0.445 76 G N -0.701 108.064 108.800 -0.059 0.000 2.440 76 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 76 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 76 G C 1.716 176.559 174.900 -0.095 0.000 1.154 76 G CA 0.828 45.890 45.100 -0.064 0.000 0.767 76 G HN 0.443 nan 8.290 nan 0.000 0.552 77 R N 0.702 121.135 120.500 -0.112 0.000 2.081 77 R HA 0.001 4.341 4.340 0.001 0.000 0.235 77 R C 2.977 179.109 176.300 -0.280 0.000 1.131 77 R CA 1.305 57.309 56.100 -0.160 0.000 0.960 77 R CB -0.973 29.241 30.300 -0.144 0.000 0.856 77 R HN 0.363 nan 8.270 nan 0.000 0.436 78 A N 0.730 123.371 122.820 -0.300 0.000 1.902 78 A HA -0.102 4.218 4.320 0.001 0.000 0.217 78 A C 2.495 179.869 177.584 -0.351 0.000 1.181 78 A CA 1.503 53.244 52.037 -0.495 0.000 0.623 78 A CB -0.565 18.302 19.000 -0.222 0.000 0.818 78 A HN 0.104 nan 8.150 nan 0.000 0.443 79 V N 0.086 119.908 119.914 -0.153 0.000 2.358 79 V HA -0.201 3.919 4.120 0.001 0.000 0.246 79 V C 3.118 179.169 176.094 -0.072 0.000 1.047 79 V CA 2.616 64.876 62.300 -0.066 0.000 1.035 79 V CB -1.348 30.451 31.823 -0.039 0.000 0.658 79 V HN 0.789 nan 8.190 nan 0.000 0.452 80 E N -0.030 120.108 120.200 -0.105 0.000 2.051 80 E HA -0.285 4.066 4.350 0.001 0.000 0.192 80 E C 2.017 178.567 176.600 -0.083 0.000 0.991 80 E CA 1.621 57.973 56.400 -0.081 0.000 0.799 80 E CB -0.428 29.222 29.700 -0.083 0.000 0.748 80 E HN 0.706 nan 8.360 nan 0.000 0.449 81 E N -1.175 118.916 120.200 -0.183 0.000 2.170 81 E HA 0.038 4.388 4.350 0.001 0.000 0.191 81 E C 1.629 178.275 176.600 0.076 0.000 0.981 81 E CA 0.698 57.008 56.400 -0.151 0.000 0.830 81 E CB 0.028 29.523 29.700 -0.341 0.000 0.775 81 E HN 0.625 nan 8.360 nan 0.000 0.470 82 F N -0.712 119.233 119.950 -0.010 0.000 2.694 82 F HA 0.348 4.875 4.527 0.001 0.000 0.292 82 F C 1.791 177.586 175.800 -0.009 0.000 1.121 82 F CA 0.456 58.450 58.000 -0.010 0.000 1.352 82 F CB 0.043 39.033 39.000 -0.016 0.000 1.107 82 F HN 0.117 nan 8.300 nan 0.000 0.597 83 G N -0.128 108.760 108.800 0.147 0.000 2.195 83 G HA2 0.070 4.031 3.960 0.001 0.000 0.246 83 G HA3 0.070 4.031 3.960 0.001 0.000 0.246 83 G C 0.562 175.505 174.900 0.071 0.000 0.984 83 G CA 0.069 45.218 45.100 0.082 0.000 0.633 83 G HN 0.928 nan 8.290 nan 0.000 0.525 84 G N -1.201 107.662 108.800 0.105 0.000 2.342 84 G HA2 0.609 4.570 3.960 0.001 0.000 0.297 84 G HA3 0.609 4.570 3.960 0.001 0.000 0.297 84 G C -1.748 173.218 174.900 0.110 0.000 1.313 84 G CA -0.287 44.858 45.100 0.075 0.000 0.830 84 G HN 0.891 nan 8.290 nan 0.000 0.506 85 I N 0.726 121.334 120.570 0.064 0.000 2.512 85 I HA 0.329 4.499 4.170 0.001 0.000 0.287 85 I C -0.480 175.649 176.117 0.019 0.000 1.069 85 I CA -0.739 60.596 61.300 0.058 0.000 1.056 85 I CB 2.443 40.465 38.000 0.038 0.000 1.229 85 I HN 0.478 nan 8.210 nan 0.000 0.429 86 D N 4.095 124.494 120.400 -0.002 0.000 2.338 86 D HA 0.149 4.789 4.640 0.001 0.000 0.208 86 D C 0.180 176.458 176.300 -0.037 0.000 0.997 86 D CA 1.104 55.094 54.000 -0.017 0.000 0.880 86 D CB 1.380 42.167 40.800 -0.022 0.000 0.980 86 D HN 0.153 nan 8.370 nan 0.000 0.509 87 V N 1.430 121.299 119.914 -0.075 0.000 2.623 87 V HA 0.294 4.414 4.120 0.001 0.000 0.304 87 V C -0.585 175.447 176.094 -0.103 0.000 1.054 87 V CA -0.943 61.292 62.300 -0.108 0.000 0.882 87 V CB 2.980 34.663 31.823 -0.232 0.000 1.002 87 V HN -0.193 nan 8.190 nan 0.000 0.424 88 V N 4.909 124.791 119.914 -0.054 0.000 2.384 88 V HA 0.471 4.591 4.120 0.001 0.000 0.287 88 V C -0.287 175.796 176.094 -0.019 0.000 1.020 88 V CA -0.142 62.138 62.300 -0.033 0.000 0.850 88 V CB 1.274 33.098 31.823 0.002 0.000 0.987 88 V HN 1.065 nan 8.190 nan 0.000 0.436 89 C N 7.232 126.519 119.300 -0.022 0.000 2.176 89 C HA 0.659 5.119 4.460 0.001 0.000 0.329 89 C C 0.997 176.002 174.990 0.026 0.000 1.113 89 C CA -0.737 58.295 59.018 0.023 0.000 1.562 89 C CB -0.344 27.427 27.740 0.051 0.000 2.040 89 C HN 0.981 nan 8.230 nan 0.000 0.460 90 A N 3.294 126.130 122.820 0.027 0.000 2.807 90 A HA 0.240 4.561 4.320 0.001 0.000 0.307 90 A C 0.954 178.550 177.584 0.019 0.000 1.532 90 A CA -0.005 52.041 52.037 0.015 0.000 1.215 90 A CB -0.381 18.618 19.000 -0.002 0.000 1.127 90 A HN 0.910 nan 8.150 nan 0.000 0.543 91 N N 2.074 120.791 118.700 0.029 0.000 2.407 91 N HA 0.182 4.922 4.740 0.001 0.000 0.182 91 N C 0.827 176.365 175.510 0.046 0.000 1.079 91 N CA 0.641 53.716 53.050 0.041 0.000 0.882 91 N CB 0.094 38.613 38.487 0.053 0.000 1.106 91 N HN 0.590 nan 8.380 nan 0.000 0.461 92 A N -0.053 122.789 122.820 0.036 0.000 2.565 92 A HA 0.488 4.808 4.320 0.001 0.000 0.237 92 A C 0.568 178.179 177.584 0.045 0.000 1.053 92 A CA 0.803 52.863 52.037 0.038 0.000 0.755 92 A CB -0.580 18.434 19.000 0.024 0.000 0.980 92 A HN 0.453 nan 8.150 nan 0.000 0.506 93 G N -0.005 108.838 108.800 0.071 0.000 2.556 93 G HA2 0.631 4.592 3.960 0.001 0.000 0.294 93 G HA3 0.631 4.592 3.960 0.001 0.000 0.294 93 G C -0.917 174.056 174.900 0.122 0.000 1.516 93 G CA 0.110 45.273 45.100 0.107 0.000 0.824 93 G HN 1.999 nan 8.290 nan 0.000 0.535 94 V N -0.988 118.979 119.914 0.089 0.000 2.960 94 V HA 0.933 5.053 4.120 0.001 0.000 0.315 94 V C -0.312 175.813 176.094 0.052 0.000 1.087 94 V CA -1.210 61.038 62.300 -0.085 0.000 0.982 94 V CB 1.662 33.397 31.823 -0.147 0.000 1.039 94 V HN 1.362 nan 8.190 nan 0.000 0.437 95 F N 0.292 120.214 119.950 -0.046 0.000 2.541 95 F HA 0.657 5.184 4.527 0.001 0.000 0.368 95 F C -2.500 173.358 175.800 0.097 0.000 1.530 95 F CA -2.014 55.892 58.000 -0.157 0.000 1.102 95 F CB -0.216 38.386 39.000 -0.663 0.000 1.382 95 F HN 0.397 nan 8.300 nan 0.000 0.541 96 P HA 0.107 nan 4.420 nan 0.000 0.269 96 P C -0.451 176.870 177.300 0.035 0.000 1.215 96 P CA 0.135 63.258 63.100 0.038 0.000 0.780 96 P CB 1.301 32.998 31.700 -0.006 0.000 0.898 97 D N 0.012 120.311 120.400 -0.169 0.000 2.277 97 D HA 0.536 5.176 4.640 0.001 0.000 0.250 97 D C -0.927 175.183 176.300 -0.317 0.000 1.032 97 D CA -1.000 52.628 54.000 -0.619 0.000 0.947 97 D CB 1.473 41.641 40.800 -1.054 0.000 1.159 97 D HN 0.456 nan 8.370 nan 0.000 0.460 98 A N 1.472 124.028 122.820 -0.441 0.000 2.513 98 A HA 0.510 4.830 4.320 0.001 0.000 0.285 98 A C -2.966 174.405 177.584 -0.356 0.000 1.047 98 A CA -1.222 50.598 52.037 -0.362 0.000 0.864 98 A CB 1.154 19.908 19.000 -0.410 0.000 1.373 98 A HN 0.361 nan 8.150 nan 0.000 0.403 99 P HA 0.089 nan 4.420 nan 0.000 0.267 99 P C 1.139 178.357 177.300 -0.137 0.000 1.200 99 P CA -0.297 62.712 63.100 -0.151 0.000 0.772 99 P CB 0.657 32.299 31.700 -0.097 0.000 0.855 100 L N 4.027 125.196 121.223 -0.090 0.000 2.079 100 L HA -0.198 4.143 4.340 0.001 0.000 0.210 100 L C 2.129 178.967 176.870 -0.053 0.000 1.081 100 L CA 2.253 57.053 54.840 -0.067 0.000 0.752 100 L CB -1.474 40.572 42.059 -0.022 0.000 0.896 100 L HN 0.448 nan 8.230 nan 0.000 0.433 101 A N -1.725 121.070 122.820 -0.042 0.000 2.019 101 A HA -0.189 4.132 4.320 0.001 0.000 0.219 101 A C 2.123 179.684 177.584 -0.038 0.000 1.164 101 A CA 2.182 54.199 52.037 -0.032 0.000 0.644 101 A CB -0.908 18.077 19.000 -0.025 0.000 0.805 101 A HN 0.604 nan 8.150 nan 0.000 0.449 102 T N -4.566 109.956 114.554 -0.055 0.000 3.003 102 T HA 0.368 4.719 4.350 0.001 0.000 0.261 102 T C 0.616 175.278 174.700 -0.062 0.000 1.003 102 T CA 0.068 62.136 62.100 -0.052 0.000 0.917 102 T CB -0.381 68.455 68.868 -0.053 0.000 1.084 102 T HN 0.310 nan 8.240 nan 0.000 0.522 103 M N 4.520 124.068 119.600 -0.086 0.000 2.284 103 M HA 0.195 4.676 4.480 0.001 0.000 0.351 103 M C 0.257 176.528 176.300 -0.047 0.000 1.443 103 M CA 0.247 55.487 55.300 -0.100 0.000 1.031 103 M CB 0.564 33.067 32.600 -0.161 0.000 1.893 103 M HN 0.440 nan 8.290 nan 0.000 0.456 104 T N 2.891 117.430 114.554 -0.026 0.000 2.874 104 T HA 0.431 4.781 4.350 0.001 0.000 0.281 104 T C -2.189 172.520 174.700 0.015 0.000 0.994 104 T CA -1.643 60.454 62.100 -0.005 0.000 1.015 104 T CB 0.881 69.748 68.868 -0.002 0.000 1.028 104 T HN 0.492 nan 8.240 nan 0.000 0.523 105 P HA -0.120 nan 4.420 nan 0.000 0.216 105 P C 1.452 178.773 177.300 0.036 0.000 1.150 105 P CA 1.098 64.210 63.100 0.019 0.000 0.843 105 P CB 0.083 31.786 31.700 0.006 0.000 0.787 106 E N -0.157 120.062 120.200 0.031 0.000 2.077 106 E HA -0.250 4.101 4.350 0.001 0.000 0.193 106 E C 1.955 178.594 176.600 0.066 0.000 0.989 106 E CA 1.143 57.566 56.400 0.039 0.000 0.800 106 E CB -0.233 29.482 29.700 0.025 0.000 0.746 106 E HN 0.294 nan 8.360 nan 0.000 0.452 107 Q N 0.009 119.854 119.800 0.075 0.000 2.119 107 Q HA -0.140 4.200 4.340 0.001 0.000 0.201 107 Q C 2.285 178.426 176.000 0.235 0.000 0.972 107 Q CA 1.004 56.886 55.803 0.130 0.000 0.847 107 Q CB -0.035 28.764 28.738 0.102 0.000 0.903 107 Q HN 0.264 nan 8.270 nan 0.000 0.433 108 L N 1.183 122.532 121.223 0.210 0.000 2.005 108 L HA -0.148 4.192 4.340 0.001 0.000 0.207 108 L C 1.695 178.741 176.870 0.293 0.000 1.072 108 L CA 1.738 56.751 54.840 0.288 0.000 0.744 108 L CB -0.602 41.554 42.059 0.162 0.000 0.895 108 L HN 0.150 nan 8.230 nan 0.000 0.433 109 N N 0.052 118.847 118.700 0.158 0.000 2.149 109 N HA -0.152 4.589 4.740 0.001 0.000 0.188 109 N C 1.730 177.332 175.510 0.153 0.000 1.019 109 N CA 1.511 54.641 53.050 0.133 0.000 0.857 109 N CB -0.572 37.951 38.487 0.060 0.000 0.997 109 N HN 0.581 nan 8.380 nan 0.000 0.426 110 G N 1.514 110.388 108.800 0.122 0.000 2.418 110 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 110 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 110 G C 1.601 176.546 174.900 0.074 0.000 1.158 110 G CA 0.218 45.369 45.100 0.085 0.000 0.771 110 G HN 0.303 nan 8.290 nan 0.000 0.545 111 I N -0.988 119.632 120.570 0.084 0.000 2.353 111 I HA 0.018 4.188 4.170 0.001 0.000 0.248 111 I C 2.313 178.380 176.117 -0.082 0.000 1.119 111 I CA 0.726 62.007 61.300 -0.031 0.000 1.417 111 I CB 0.018 37.917 38.000 -0.169 0.000 1.078 111 I HN 0.160 nan 8.210 nan 0.000 0.421 112 F N 0.872 120.819 119.950 -0.004 0.000 2.186 112 F HA -0.158 4.370 4.527 0.001 0.000 0.299 112 F C 2.544 178.318 175.800 -0.044 0.000 1.090 112 F CA 1.339 59.327 58.000 -0.019 0.000 1.307 112 F CB -0.587 38.404 39.000 -0.014 0.000 1.019 112 F HN 0.092 nan 8.300 nan 0.000 0.489 113 A N -0.318 122.576 122.820 0.124 0.000 1.902 113 A HA -0.124 4.197 4.320 0.001 0.000 0.217 113 A C 2.306 179.892 177.584 0.004 0.000 1.181 113 A CA 2.005 54.073 52.037 0.052 0.000 0.623 113 A CB -1.122 17.916 19.000 0.063 0.000 0.818 113 A HN 0.163 nan 8.150 nan 0.000 0.443 114 V N 0.522 120.435 119.914 -0.002 0.000 2.283 114 V HA -0.180 3.940 4.120 0.001 0.000 0.243 114 V C 2.195 178.261 176.094 -0.048 0.000 1.039 114 V CA 2.116 64.406 62.300 -0.017 0.000 1.016 114 V CB -0.976 30.840 31.823 -0.012 0.000 0.650 114 V HN 0.520 nan 8.190 nan 0.000 0.449 115 N N -0.260 118.389 118.700 -0.084 0.000 2.270 115 N HA -0.060 4.681 4.740 0.001 0.000 0.181 115 N C 1.459 176.891 175.510 -0.130 0.000 1.016 115 N CA 1.105 54.085 53.050 -0.116 0.000 0.870 115 N CB -0.003 38.367 38.487 -0.196 0.000 0.979 115 N HN 0.350 nan 8.380 nan 0.000 0.431 116 V N 0.424 120.268 119.914 -0.116 0.000 2.743 116 V HA 0.073 4.194 4.120 0.001 0.000 0.237 116 V C 1.486 177.551 176.094 -0.049 0.000 1.113 116 V CA 0.549 62.830 62.300 -0.031 0.000 1.141 116 V CB -0.323 31.560 31.823 0.100 0.000 0.873 116 V HN 0.119 nan 8.190 nan 0.000 0.486 117 N N 1.679 120.275 118.700 -0.173 0.000 2.120 117 N HA -0.121 4.620 4.740 0.001 0.000 0.188 117 N C 1.857 177.007 175.510 -0.600 0.000 1.024 117 N CA 1.679 54.402 53.050 -0.545 0.000 0.852 117 N CB -0.798 37.356 38.487 -0.554 0.000 1.003 117 N HN 0.490 nan 8.380 nan 0.000 0.424 118 G N -0.116 108.543 108.800 -0.234 0.000 2.442 118 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 118 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 118 G C 1.611 176.465 174.900 -0.077 0.000 1.141 118 G CA 1.507 46.559 45.100 -0.079 0.000 0.763 118 G HN 0.283 nan 8.290 nan 0.000 0.554 119 T N 0.812 115.282 114.554 -0.139 0.000 2.668 119 T HA -0.036 4.314 4.350 0.001 0.000 0.262 119 T C 2.048 176.543 174.700 -0.341 0.000 1.045 119 T CA 1.063 63.032 62.100 -0.219 0.000 1.152 119 T CB -0.372 68.326 68.868 -0.282 0.000 0.864 119 T HN 0.232 nan 8.240 nan 0.000 0.419 120 F N 0.436 120.054 119.950 -0.554 0.000 2.065 120 F HA -0.186 4.341 4.527 0.001 0.000 0.298 120 F C 2.330 178.076 175.800 -0.090 0.000 1.112 120 F CA 1.390 59.108 58.000 -0.469 0.000 1.212 120 F CB -0.592 38.155 39.000 -0.422 0.000 0.975 120 F HN 0.181 nan 8.300 nan 0.000 0.476 121 Y N -0.353 119.998 120.300 0.086 0.000 2.242 121 Y HA -0.085 4.466 4.550 0.001 0.000 0.291 121 Y C 2.407 178.321 175.900 0.023 0.000 1.137 121 Y CA 0.259 58.390 58.100 0.053 0.000 1.181 121 Y CB -1.625 36.855 38.460 0.034 0.000 0.989 121 Y HN 0.034 nan 8.280 nan 0.000 0.527 122 A N -0.315 122.595 122.820 0.150 0.000 1.930 122 A HA -0.095 4.225 4.320 0.001 0.000 0.217 122 A C 2.471 180.096 177.584 0.068 0.000 1.175 122 A CA 1.825 53.911 52.037 0.083 0.000 0.627 122 A CB -1.074 17.950 19.000 0.041 0.000 0.815 122 A HN 0.229 nan 8.150 nan 0.000 0.443 123 V N -0.105 119.848 119.914 0.064 0.000 2.358 123 V HA -0.292 3.829 4.120 0.001 0.000 0.246 123 V C 2.606 178.762 176.094 0.103 0.000 1.047 123 V CA 2.143 64.497 62.300 0.089 0.000 1.035 123 V CB -0.960 30.956 31.823 0.154 0.000 0.658 123 V HN 0.625 nan 8.190 nan 0.000 0.452 124 Q N -0.008 119.874 119.800 0.137 0.000 2.084 124 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 124 Q C 2.438 178.484 176.000 0.076 0.000 0.978 124 Q CA 1.773 57.655 55.803 0.130 0.000 0.844 124 Q CB -0.439 28.409 28.738 0.183 0.000 0.898 124 Q HN 0.668 nan 8.270 nan 0.000 0.426 125 A N 0.162 123.024 122.820 0.071 0.000 1.933 125 A HA -0.184 4.136 4.320 0.001 0.000 0.218 125 A C 2.099 179.694 177.584 0.017 0.000 1.175 125 A CA 1.303 53.359 52.037 0.032 0.000 0.628 125 A CB -0.642 18.375 19.000 0.029 0.000 0.814 125 A HN 0.502 nan 8.150 nan 0.000 0.444 126 C N -0.962 118.353 119.300 0.025 0.000 2.626 126 C HA 0.218 4.679 4.460 0.001 0.000 0.266 126 C C 2.268 177.261 174.990 0.005 0.000 1.317 126 C CA 0.321 59.346 59.018 0.012 0.000 1.716 126 C CB -1.368 26.382 27.740 0.016 0.000 1.819 126 C HN 0.652 nan 8.230 nan 0.000 0.578 127 L N 1.802 123.030 121.223 0.009 0.000 2.017 127 L HA -0.100 4.240 4.340 0.001 0.000 0.208 127 L C 2.019 178.858 176.870 -0.051 0.000 1.073 127 L CA 2.129 56.962 54.840 -0.012 0.000 0.745 127 L CB -0.774 41.286 42.059 0.002 0.000 0.894 127 L HN 0.216 nan 8.230 nan 0.000 0.432 128 D N -0.077 120.296 120.400 -0.044 0.000 2.123 128 D HA -0.185 4.455 4.640 0.001 0.000 0.196 128 D C 2.175 178.448 176.300 -0.045 0.000 0.992 128 D CA 1.611 55.577 54.000 -0.056 0.000 0.833 128 D CB -0.203 40.575 40.800 -0.037 0.000 0.954 128 D HN 0.512 nan 8.370 nan 0.000 0.455 129 A N 0.582 123.387 122.820 -0.026 0.000 1.898 129 A HA -0.100 4.220 4.320 0.001 0.000 0.216 129 A C 2.421 179.997 177.584 -0.013 0.000 1.181 129 A CA 0.820 52.849 52.037 -0.013 0.000 0.620 129 A CB -0.754 18.244 19.000 -0.002 0.000 0.819 129 A HN 0.207 nan 8.150 nan 0.000 0.442 130 L N -0.566 120.646 121.223 -0.017 0.000 2.083 130 L HA -0.185 4.156 4.340 0.001 0.000 0.209 130 L C 2.421 179.279 176.870 -0.021 0.000 1.083 130 L CA 1.155 55.987 54.840 -0.013 0.000 0.752 130 L CB -0.527 41.527 42.059 -0.008 0.000 0.899 130 L HN 0.385 nan 8.230 nan 0.000 0.433 131 I N -0.155 120.377 120.570 -0.063 0.000 2.252 131 I HA -0.254 3.916 4.170 0.001 0.000 0.245 131 I C 2.770 178.873 176.117 -0.023 0.000 1.102 131 I CA 1.158 62.407 61.300 -0.084 0.000 1.385 131 I CB -0.457 37.399 38.000 -0.240 0.000 1.064 131 I HN 0.178 nan 8.210 nan 0.000 0.414 132 A N -0.143 122.664 122.820 -0.023 0.000 1.969 132 A HA -0.223 4.097 4.320 0.001 0.000 0.218 132 A C 2.464 180.053 177.584 0.008 0.000 1.169 132 A CA 1.927 53.962 52.037 -0.003 0.000 0.635 132 A CB -0.740 18.258 19.000 -0.004 0.000 0.810 132 A HN 0.420 nan 8.150 nan 0.000 0.445 133 S N -1.189 114.516 115.700 0.008 0.000 2.365 133 S HA 0.021 4.492 4.470 0.001 0.000 0.225 133 S C 1.831 176.442 174.600 0.018 0.000 1.039 133 S CA 2.533 60.740 58.200 0.013 0.000 1.033 133 S CB -0.618 62.588 63.200 0.010 0.000 0.887 133 S HN 1.952 nan 8.310 nan 0.000 0.447 134 G N -0.303 108.512 108.800 0.025 0.000 2.267 134 G HA2 -0.278 3.682 3.960 0.001 0.000 0.257 134 G HA3 -0.278 3.682 3.960 0.001 0.000 0.257 134 G C 0.563 175.481 174.900 0.030 0.000 0.998 134 G CA 0.921 46.040 45.100 0.032 0.000 0.620 134 G HN 1.736 nan 8.290 nan 0.000 0.529 135 S N -0.127 115.587 115.700 0.023 0.000 2.526 135 S HA 0.643 5.113 4.470 0.001 0.000 0.220 135 S C 0.662 175.271 174.600 0.015 0.000 1.159 135 S CA 0.558 58.770 58.200 0.021 0.000 1.196 135 S CB 0.656 63.867 63.200 0.018 0.000 1.225 135 S HN 1.570 nan 8.310 nan 0.000 0.432 136 G N 1.601 110.411 108.800 0.017 0.000 2.594 136 G HA2 0.546 4.506 3.960 0.001 0.000 0.243 136 G HA3 0.546 4.506 3.960 0.001 0.000 0.243 136 G C -0.310 174.594 174.900 0.005 0.000 1.229 136 G CA -0.555 44.550 45.100 0.010 0.000 0.843 136 G HN 0.417 nan 8.290 nan 0.000 0.578 137 R N 0.177 120.676 120.500 -0.001 0.000 2.533 137 R HA 0.374 4.714 4.340 0.001 0.000 0.288 137 R C -1.498 174.802 176.300 0.001 0.000 1.039 137 R CA -0.672 55.427 56.100 -0.001 0.000 0.909 137 R CB 1.932 32.233 30.300 0.002 0.000 1.195 137 R HN 0.325 nan 8.270 nan 0.000 0.438 138 V N 3.139 123.057 119.914 0.006 0.000 2.417 138 V HA 0.475 4.595 4.120 0.001 0.000 0.291 138 V C -0.195 175.916 176.094 0.027 0.000 1.024 138 V CA -0.806 61.506 62.300 0.020 0.000 0.861 138 V CB 2.131 33.972 31.823 0.029 0.000 0.985 138 V HN 0.409 nan 8.190 nan 0.000 0.436 139 V N 6.590 126.529 119.914 0.042 0.000 2.407 139 V HA 0.473 4.593 4.120 0.001 0.000 0.291 139 V C -0.254 175.873 176.094 0.055 0.000 1.018 139 V CA -0.458 61.875 62.300 0.056 0.000 0.842 139 V CB 1.622 33.499 31.823 0.089 0.000 0.996 139 V HN 0.638 nan 8.190 nan 0.000 0.426 140 L N 3.696 124.949 121.223 0.051 0.000 2.307 140 L HA 0.540 4.881 4.340 0.001 0.000 0.282 140 L C 0.384 177.274 176.870 0.034 0.000 1.051 140 L CA -0.330 54.536 54.840 0.045 0.000 0.804 140 L CB 1.666 43.759 42.059 0.056 0.000 1.197 140 L HN 0.514 nan 8.230 nan 0.000 0.431 141 T N 1.377 115.948 114.554 0.028 0.000 2.794 141 T HA 0.184 4.535 4.350 0.001 0.000 0.304 141 T C 0.360 175.061 174.700 0.003 0.000 0.973 141 T CA -0.095 62.020 62.100 0.024 0.000 0.972 141 T CB 1.250 70.140 68.868 0.037 0.000 0.952 141 T HN 0.684 nan 8.240 nan 0.000 0.509 142 S N 2.779 118.473 115.700 -0.010 0.000 2.666 142 S HA 0.795 5.265 4.470 0.001 0.000 0.230 142 S C 0.200 174.772 174.600 -0.046 0.000 1.146 142 S CA -0.414 57.758 58.200 -0.046 0.000 1.162 142 S CB 0.864 64.042 63.200 -0.037 0.000 1.085 142 S HN 0.672 nan 8.310 nan 0.000 0.514 143 S N -1.461 114.205 115.700 -0.057 0.000 2.597 143 S HA 0.274 4.744 4.470 0.001 0.000 0.274 143 S C 0.688 175.274 174.600 -0.024 0.000 1.132 143 S CA -0.113 58.069 58.200 -0.030 0.000 0.835 143 S CB 0.321 63.514 63.200 -0.010 0.000 1.092 143 S HN 0.778 nan 8.310 nan 0.000 0.457 144 I N 0.594 121.159 120.570 -0.008 0.000 2.361 144 I HA 0.091 4.261 4.170 0.001 0.000 0.251 144 I C 0.765 176.894 176.117 0.021 0.000 1.133 144 I CA 1.050 62.352 61.300 0.002 0.000 1.413 144 I CB -0.961 37.040 38.000 0.001 0.000 1.073 144 I HN 0.480 nan 8.210 nan 0.000 0.424 145 T N 2.425 117.004 114.554 0.043 0.000 2.738 145 T HA 0.489 4.840 4.350 0.001 0.000 0.293 145 T C 0.796 175.520 174.700 0.040 0.000 0.913 145 T CA 0.423 62.581 62.100 0.096 0.000 1.103 145 T CB 0.916 69.903 68.868 0.198 0.000 0.880 145 T HN 0.769 nan 8.240 nan 0.000 0.526 146 G N 6.152 114.987 108.800 0.058 0.000 3.178 146 G HA2 -0.158 3.803 3.960 0.001 0.000 0.200 146 G HA3 -0.158 3.803 3.960 0.001 0.000 0.200 146 G C -1.668 173.248 174.900 0.027 0.000 1.831 146 G CA -0.254 44.865 45.100 0.032 0.000 1.470 146 G HN 0.604 nan 8.290 nan 0.000 0.591 147 P HA 0.230 nan 4.420 nan 0.000 0.218 147 P C 1.593 178.904 177.300 0.018 0.000 1.149 147 P CA 1.441 64.548 63.100 0.011 0.000 0.817 147 P CB -0.014 31.685 31.700 -0.002 0.000 0.785 148 I N -3.330 117.252 120.570 0.020 0.000 3.650 148 I HA 0.076 4.247 4.170 0.001 0.000 0.261 148 I C 0.989 177.123 176.117 0.029 0.000 1.154 148 I CA 0.439 61.751 61.300 0.020 0.000 1.418 148 I CB -0.245 37.762 38.000 0.012 0.000 1.539 148 I HN -0.103 nan 8.210 nan 0.000 0.449 149 T N -0.633 113.945 114.554 0.040 0.000 2.948 149 T HA 0.734 5.084 4.350 0.001 0.000 0.285 149 T C -0.064 174.688 174.700 0.086 0.000 1.019 149 T CA -0.626 61.503 62.100 0.049 0.000 1.013 149 T CB 2.018 70.914 68.868 0.047 0.000 1.117 149 T HN 0.201 nan 8.240 nan 0.000 0.533 150 G N -0.743 108.111 108.800 0.089 0.000 2.537 150 G HA2 0.604 4.564 3.960 0.001 0.000 0.308 150 G HA3 0.604 4.564 3.960 0.001 0.000 0.308 150 G C -2.204 172.803 174.900 0.178 0.000 1.237 150 G CA -0.804 44.384 45.100 0.147 0.000 0.968 150 G HN 0.704 nan 8.290 nan 0.000 0.481 151 Y N 0.936 121.350 120.300 0.190 0.000 2.274 151 Y HA 0.391 4.942 4.550 0.001 0.000 0.323 151 Y C -2.466 173.659 175.900 0.374 0.000 1.171 151 Y CA -2.108 56.135 58.100 0.239 0.000 1.163 151 Y CB 2.151 40.721 38.460 0.184 0.000 1.183 151 Y HN 0.365 nan 8.280 nan 0.000 0.424 152 P HA 0.224 nan 4.420 nan 0.000 0.261 152 P C 0.669 178.197 177.300 0.379 0.000 1.173 152 P CA 2.418 65.725 63.100 0.345 0.000 0.760 152 P CB 0.627 32.456 31.700 0.215 0.000 0.783 153 G N 1.615 110.474 108.800 0.099 0.000 2.213 153 G HA2 -0.181 3.779 3.960 0.001 0.000 0.226 153 G HA3 -0.181 3.779 3.960 0.001 0.000 0.226 153 G C 0.217 174.829 174.900 -0.481 0.000 0.992 153 G CA -0.505 44.402 45.100 -0.322 0.000 0.632 153 G HN 0.520 nan 8.290 nan 0.000 0.511 154 W N 1.982 123.416 121.300 0.223 0.000 2.357 154 W HA 0.386 5.046 4.660 0.001 0.000 0.386 154 W C 1.667 178.416 176.519 0.384 0.000 0.889 154 W CA 0.371 57.923 57.345 0.345 0.000 2.425 154 W CB 0.051 29.668 29.460 0.262 0.000 1.244 154 W HN 0.455 nan 8.180 nan 0.000 0.646 155 S N -0.096 115.829 115.700 0.375 0.000 2.402 155 S HA -0.276 4.194 4.470 0.001 0.000 0.229 155 S C 1.729 176.557 174.600 0.380 0.000 1.021 155 S CA 1.975 60.358 58.200 0.304 0.000 0.974 155 S CB -0.588 62.712 63.200 0.167 0.000 0.800 155 S HN 0.396 nan 8.310 nan 0.000 0.484 156 H N 0.337 119.536 119.070 0.214 0.000 2.363 156 H HA -0.026 4.531 4.556 0.001 0.000 0.301 156 H C 2.015 177.448 175.328 0.175 0.000 1.074 156 H CA 1.459 57.651 56.048 0.240 0.000 1.354 156 H CB -1.605 28.294 29.762 0.228 0.000 1.397 156 H HN 0.532 nan 8.280 nan 0.000 0.516 157 Y N 2.334 122.718 120.300 0.141 0.000 2.145 157 Y HA -0.063 4.488 4.550 0.001 0.000 0.286 157 Y C 2.888 178.827 175.900 0.064 0.000 1.145 157 Y CA 2.032 60.147 58.100 0.025 0.000 1.148 157 Y CB -0.750 37.889 38.460 0.297 0.000 0.981 157 Y HN 0.311 nan 8.280 nan 0.000 0.507 158 G N -0.134 108.774 108.800 0.180 0.000 2.440 158 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 158 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 158 G C 1.845 176.738 174.900 -0.013 0.000 1.154 158 G CA 1.121 46.246 45.100 0.041 0.000 0.767 158 G HN 0.640 nan 8.290 nan 0.000 0.552 159 A N 0.875 123.747 122.820 0.087 0.000 1.908 159 A HA -0.113 4.208 4.320 0.001 0.000 0.218 159 A C 2.687 180.267 177.584 -0.007 0.000 1.181 159 A CA 3.038 55.165 52.037 0.149 0.000 0.627 159 A CB -1.258 17.977 19.000 0.390 0.000 0.818 159 A HN 0.610 nan 8.150 nan 0.000 0.445 160 T N -2.431 111.908 114.554 -0.359 0.000 2.821 160 T HA -0.127 4.223 4.350 0.001 0.000 0.267 160 T C 1.821 176.338 174.700 -0.305 0.000 1.046 160 T CA 1.467 63.229 62.100 -0.564 0.000 1.139 160 T CB -0.227 68.173 68.868 -0.780 0.000 0.871 160 T HN 0.337 nan 8.240 nan 0.000 0.454 161 K N 1.666 121.855 120.400 -0.353 0.000 2.057 161 K HA 0.228 4.548 4.320 0.001 0.000 0.206 161 K C 2.733 179.264 176.600 -0.116 0.000 1.050 161 K CA 1.329 57.449 56.287 -0.279 0.000 0.935 161 K CB -0.944 31.302 32.500 -0.423 0.000 0.715 161 K HN 0.537 nan 8.250 nan 0.000 0.439 162 A N 1.512 124.293 122.820 -0.065 0.000 1.930 162 A HA -0.011 4.310 4.320 0.001 0.000 0.217 162 A C 2.420 180.033 177.584 0.048 0.000 1.175 162 A CA 1.727 53.767 52.037 0.004 0.000 0.627 162 A CB -0.525 18.494 19.000 0.033 0.000 0.815 162 A HN 0.272 nan 8.150 nan 0.000 0.443 163 A N -0.398 122.465 122.820 0.072 0.000 1.917 163 A HA -0.275 4.045 4.320 0.001 0.000 0.219 163 A C 2.097 179.772 177.584 0.151 0.000 1.182 163 A CA 1.825 53.952 52.037 0.151 0.000 0.633 163 A CB -0.639 18.495 19.000 0.223 0.000 0.819 163 A HN 0.664 nan 8.150 nan 0.000 0.448 164 Q N -0.521 119.322 119.800 0.071 0.000 2.135 164 Q HA -0.126 4.214 4.340 0.001 0.000 0.204 164 Q C 2.052 178.134 176.000 0.136 0.000 0.981 164 Q CA 1.529 57.382 55.803 0.084 0.000 0.856 164 Q CB -0.335 28.406 28.738 0.006 0.000 0.902 164 Q HN 0.715 nan 8.270 nan 0.000 0.425 165 L N -0.667 120.599 121.223 0.073 0.000 2.109 165 L HA -0.041 4.299 4.340 0.001 0.000 0.207 165 L C 2.397 179.296 176.870 0.047 0.000 1.086 165 L CA 0.955 55.821 54.840 0.043 0.000 0.760 165 L CB -0.889 41.183 42.059 0.021 0.000 0.910 165 L HN 0.324 nan 8.230 nan 0.000 0.437 166 G N 0.451 109.303 108.800 0.088 0.000 2.446 166 G HA2 -0.351 3.609 3.960 0.001 0.000 0.217 166 G HA3 -0.351 3.609 3.960 0.001 0.000 0.217 166 G C 1.493 176.462 174.900 0.115 0.000 1.168 166 G CA 0.762 45.921 45.100 0.098 0.000 0.771 166 G HN 0.309 nan 8.290 nan 0.000 0.551 167 F N 1.228 121.182 119.950 0.006 0.000 2.065 167 F HA -0.147 4.381 4.527 0.001 0.000 0.298 167 F C 2.590 178.320 175.800 -0.116 0.000 1.112 167 F CA 2.295 60.237 58.000 -0.095 0.000 1.212 167 F CB -0.327 38.463 39.000 -0.351 0.000 0.975 167 F HN 0.189 nan 8.300 nan 0.000 0.476 168 M N 0.508 119.919 119.600 -0.316 0.000 2.082 168 M HA -0.282 4.198 4.480 0.001 0.000 0.258 168 M C 2.365 178.485 176.300 -0.301 0.000 1.069 168 M CA 2.132 57.200 55.300 -0.386 0.000 1.102 168 M CB -0.386 32.133 32.600 -0.136 0.000 1.336 168 M HN 0.191 nan 8.290 nan 0.000 0.404 169 R N -0.916 119.484 120.500 -0.166 0.000 2.120 169 R HA -0.099 4.241 4.340 0.001 0.000 0.234 169 R C 2.016 178.242 176.300 -0.124 0.000 1.123 169 R CA 1.883 57.915 56.100 -0.114 0.000 0.975 169 R CB -0.538 29.729 30.300 -0.056 0.000 0.866 169 R HN 0.479 nan 8.270 nan 0.000 0.446 170 T N 0.540 115.009 114.554 -0.142 0.000 2.851 170 T HA 0.008 4.358 4.350 0.001 0.000 0.262 170 T C 1.921 176.504 174.700 -0.194 0.000 1.043 170 T CA 1.084 63.110 62.100 -0.122 0.000 1.140 170 T CB -0.075 68.764 68.868 -0.049 0.000 0.872 170 T HN 0.325 nan 8.240 nan 0.000 0.446 171 A N 1.596 124.183 122.820 -0.389 0.000 1.933 171 A HA 0.139 4.460 4.320 0.001 0.000 0.218 171 A C 2.614 180.045 177.584 -0.255 0.000 1.175 171 A CA 1.795 53.577 52.037 -0.426 0.000 0.628 171 A CB -1.060 17.374 19.000 -0.943 0.000 0.814 171 A HN 0.488 nan 8.150 nan 0.000 0.444 172 A N 0.033 122.709 122.820 -0.240 0.000 1.940 172 A HA -0.139 4.182 4.320 0.001 0.000 0.219 172 A C 2.107 179.625 177.584 -0.111 0.000 1.176 172 A CA 1.708 53.653 52.037 -0.154 0.000 0.631 172 A CB -0.586 18.329 19.000 -0.142 0.000 0.814 172 A HN 0.542 nan 8.150 nan 0.000 0.446 173 I N -1.346 119.161 120.570 -0.104 0.000 2.277 173 I HA -0.168 4.002 4.170 0.001 0.000 0.243 173 I C 2.520 178.601 176.117 -0.060 0.000 1.094 173 I CA 1.482 62.737 61.300 -0.075 0.000 1.393 173 I CB -0.399 37.564 38.000 -0.062 0.000 1.078 173 I HN 0.424 nan 8.210 nan 0.000 0.417 174 E N 1.136 121.303 120.200 -0.055 0.000 2.153 174 E HA -0.151 4.199 4.350 0.001 0.000 0.194 174 E C 2.030 178.637 176.600 0.011 0.000 0.988 174 E CA 0.952 57.340 56.400 -0.020 0.000 0.811 174 E CB 0.154 29.849 29.700 -0.007 0.000 0.746 174 E HN 0.473 nan 8.360 nan 0.000 0.466 175 L N -0.633 120.593 121.223 0.004 0.000 2.616 175 L HA 0.243 4.583 4.340 0.001 0.000 0.229 175 L C 2.228 179.117 176.870 0.031 0.000 1.110 175 L CA 0.202 55.089 54.840 0.078 0.000 0.884 175 L CB 0.069 42.160 42.059 0.053 0.000 1.115 175 L HN 0.099 nan 8.230 nan 0.000 0.481 176 A N 1.581 124.381 122.820 -0.034 0.000 1.908 176 A HA -0.123 4.198 4.320 0.001 0.000 0.218 176 A C -0.079 177.461 177.584 -0.073 0.000 1.181 176 A CA 1.604 53.611 52.037 -0.049 0.000 0.627 176 A CB -1.628 17.334 19.000 -0.063 0.000 0.818 176 A HN 0.272 nan 8.150 nan 0.000 0.445 177 P HA -0.126 nan 4.420 nan 0.000 0.221 177 P C 0.649 177.777 177.300 -0.285 0.000 1.145 177 P CA 1.090 64.044 63.100 -0.243 0.000 0.795 177 P CB -0.173 31.311 31.700 -0.360 0.000 0.775 178 H N -1.496 117.573 119.070 -0.002 0.000 2.526 178 H HA 0.228 4.785 4.556 0.001 0.000 0.274 178 H C 1.280 176.609 175.328 0.001 0.000 0.999 178 H CA 0.954 57.002 56.048 0.001 0.000 1.157 178 H CB -0.208 29.555 29.762 0.002 0.000 1.407 178 H HN 0.028 nan 8.280 nan 0.000 0.568 179 K N 0.818 121.260 120.400 0.071 0.000 3.160 179 K HA -0.183 4.137 4.320 0.001 0.000 0.280 179 K C 0.157 176.785 176.600 0.047 0.000 1.154 179 K CA 1.281 57.597 56.287 0.049 0.000 0.822 179 K CB -3.037 29.492 32.500 0.048 0.000 1.239 179 K HN 0.415 nan 8.250 nan 0.000 0.489 180 I N 2.322 122.924 120.570 0.055 0.000 2.321 180 I HA 0.345 4.515 4.170 0.001 0.000 0.291 180 I C 1.130 177.247 176.117 -0.000 0.000 0.998 180 I CA -0.292 61.027 61.300 0.032 0.000 1.227 180 I CB 1.918 39.944 38.000 0.044 0.000 1.368 180 I HN 0.445 nan 8.210 nan 0.000 0.466 181 T N 3.389 117.935 114.554 -0.012 0.000 2.913 181 T HA 0.650 5.000 4.350 0.001 0.000 0.287 181 T C -0.342 174.334 174.700 -0.039 0.000 1.008 181 T CA -0.656 61.423 62.100 -0.034 0.000 1.067 181 T CB 1.686 70.532 68.868 -0.035 0.000 0.996 181 T HN 0.244 nan 8.240 nan 0.000 0.513 182 V N 3.693 123.570 119.914 -0.062 0.000 2.447 182 V HA 0.509 4.629 4.120 0.001 0.000 0.292 182 V C -0.656 175.400 176.094 -0.063 0.000 1.021 182 V CA -0.938 61.318 62.300 -0.072 0.000 0.850 182 V CB 1.165 32.899 31.823 -0.147 0.000 1.005 182 V HN 0.950 nan 8.190 nan 0.000 0.426 183 N N 2.312 120.996 118.700 -0.027 0.000 2.509 183 N HA 0.893 5.634 4.740 0.001 0.000 0.280 183 N C -0.715 174.801 175.510 0.010 0.000 1.306 183 N CA -0.464 52.580 53.050 -0.010 0.000 0.782 183 N CB 2.796 41.288 38.487 0.008 0.000 1.493 183 N HN 0.749 nan 8.380 nan 0.000 0.498 184 A N 0.543 123.372 122.820 0.015 0.000 2.475 184 A HA 0.755 5.076 4.320 0.001 0.000 0.301 184 A C -0.957 176.642 177.584 0.024 0.000 1.059 184 A CA -0.563 51.487 52.037 0.021 0.000 0.710 184 A CB 0.975 19.983 19.000 0.014 0.000 1.288 184 A HN 0.560 nan 8.150 nan 0.000 0.408 185 I N 1.508 122.093 120.570 0.025 0.000 2.404 185 I HA 0.364 4.534 4.170 0.001 0.000 0.293 185 I C -0.306 175.816 176.117 0.008 0.000 0.992 185 I CA -0.209 61.104 61.300 0.021 0.000 1.149 185 I CB 1.928 39.945 38.000 0.029 0.000 1.315 185 I HN 0.598 nan 8.210 nan 0.000 0.446 186 M N 7.655 127.256 119.600 0.002 0.000 2.268 186 M HA 0.337 4.817 4.480 0.001 0.000 0.340 186 M C -2.523 173.770 176.300 -0.011 0.000 1.099 186 M CA -1.668 53.628 55.300 -0.008 0.000 1.053 186 M CB 0.665 33.260 32.600 -0.008 0.000 1.284 186 M HN 0.105 nan 8.290 nan 0.000 0.410 187 P HA 0.054 nan 4.420 nan 0.000 0.268 187 P C 0.362 177.641 177.300 -0.036 0.000 1.205 187 P CA 0.194 63.279 63.100 -0.025 0.000 0.771 187 P CB 0.810 32.492 31.700 -0.030 0.000 0.858 188 G N 2.874 111.650 108.800 -0.039 0.000 3.022 188 G HA2 0.032 3.993 3.960 0.001 0.000 0.157 188 G HA3 0.032 3.993 3.960 0.001 0.000 0.157 188 G C -0.111 174.742 174.900 -0.078 0.000 1.691 188 G CA -0.206 44.864 45.100 -0.049 0.000 1.079 188 G HN 0.452 nan 8.290 nan 0.000 0.549 189 N N 1.113 119.769 118.700 -0.073 0.000 2.420 189 N HA 0.306 5.046 4.740 0.001 0.000 0.249 189 N C -0.737 174.731 175.510 -0.071 0.000 1.033 189 N CA -0.063 52.933 53.050 -0.091 0.000 0.944 189 N CB 1.479 39.917 38.487 -0.081 0.000 1.113 189 N HN 0.074 nan 8.380 nan 0.000 0.502 190 I N 2.510 123.033 120.570 -0.080 0.000 2.404 190 I HA 0.265 4.435 4.170 0.001 0.000 0.293 190 I C 0.521 176.613 176.117 -0.042 0.000 0.992 190 I CA -0.854 60.414 61.300 -0.054 0.000 1.149 190 I CB 1.520 39.489 38.000 -0.052 0.000 1.315 190 I HN 0.321 nan 8.210 nan 0.000 0.446 191 M N 7.307 126.894 119.600 -0.022 0.000 2.227 191 M HA 0.241 4.722 4.480 0.001 0.000 0.349 191 M C 0.070 176.369 176.300 -0.002 0.000 1.443 191 M CA 0.565 55.862 55.300 -0.006 0.000 1.110 191 M CB 0.179 32.779 32.600 -0.000 0.000 1.773 191 M HN 0.776 nan 8.290 nan 0.000 0.463 192 T N 0.601 115.159 114.554 0.007 0.000 2.907 192 T HA 0.481 4.832 4.350 0.001 0.000 0.290 192 T C 0.601 175.315 174.700 0.022 0.000 1.066 192 T CA -0.845 61.265 62.100 0.016 0.000 1.012 192 T CB 1.154 70.039 68.868 0.027 0.000 1.184 192 T HN 0.714 nan 8.240 nan 0.000 0.522 193 E N 0.638 120.852 120.200 0.022 0.000 2.085 193 E HA -0.107 4.243 4.350 0.001 0.000 0.194 193 E C 2.261 178.874 176.600 0.022 0.000 0.994 193 E CA 1.362 57.774 56.400 0.020 0.000 0.801 193 E CB -0.717 28.993 29.700 0.017 0.000 0.743 193 E HN 0.870 nan 8.360 nan 0.000 0.453 194 G N 1.367 110.187 108.800 0.033 0.000 2.469 194 G HA2 -0.270 3.690 3.960 0.001 0.000 0.219 194 G HA3 -0.270 3.690 3.960 0.001 0.000 0.219 194 G C 1.547 176.464 174.900 0.028 0.000 1.150 194 G CA 0.615 45.737 45.100 0.037 0.000 0.763 194 G HN 0.131 nan 8.290 nan 0.000 0.561 195 L N 0.113 121.357 121.223 0.034 0.000 2.217 195 L HA 0.270 4.610 4.340 0.001 0.000 0.211 195 L C 2.594 179.483 176.870 0.032 0.000 1.107 195 L CA 0.754 55.616 54.840 0.036 0.000 0.783 195 L CB -0.093 41.996 42.059 0.051 0.000 0.919 195 L HN 0.163 nan 8.230 nan 0.000 0.442 196 L N -0.505 120.733 121.223 0.026 0.000 2.275 196 L HA -0.155 4.185 4.340 0.001 0.000 0.215 196 L C 2.845 179.718 176.870 0.004 0.000 1.119 196 L CA 1.136 55.990 54.840 0.024 0.000 0.790 196 L CB -0.932 41.139 42.059 0.020 0.000 0.919 196 L HN 0.459 nan 8.230 nan 0.000 0.443 197 E N 0.404 120.598 120.200 -0.011 0.000 2.160 197 E HA -0.248 4.102 4.350 0.001 0.000 0.195 197 E C 1.702 178.268 176.600 -0.058 0.000 0.991 197 E CA 1.564 57.948 56.400 -0.028 0.000 0.810 197 E CB -0.747 28.936 29.700 -0.029 0.000 0.742 197 E HN 0.536 nan 8.360 nan 0.000 0.466 198 N N 0.091 118.731 118.700 -0.100 0.000 2.453 198 N HA 0.135 4.875 4.740 0.001 0.000 0.183 198 N C 1.102 176.568 175.510 -0.073 0.000 1.041 198 N CA 1.044 53.975 53.050 -0.199 0.000 0.900 198 N CB 0.342 38.511 38.487 -0.529 0.000 0.961 198 N HN 0.750 nan 8.380 nan 0.000 0.443 199 G N 0.755 109.556 108.800 0.002 0.000 2.699 199 G HA2 -0.214 3.747 3.960 0.001 0.000 0.686 199 G HA3 -0.214 3.747 3.960 0.001 0.000 0.686 199 G C 0.229 175.182 174.900 0.088 0.000 1.301 199 G CA -0.278 44.846 45.100 0.040 0.000 0.816 199 G HN 0.190 nan 8.290 nan 0.000 0.595 200 E N 0.557 120.796 120.200 0.065 0.000 2.204 200 E HA 0.065 4.416 4.350 0.001 0.000 0.194 200 E C 2.818 179.460 176.600 0.070 0.000 0.989 200 E CA 1.835 58.272 56.400 0.061 0.000 0.824 200 E CB -0.049 29.673 29.700 0.037 0.000 0.756 200 E HN 0.849 nan 8.360 nan 0.000 0.477 201 E N 0.659 120.907 120.200 0.080 0.000 2.106 201 E HA -0.207 4.143 4.350 0.001 0.000 0.192 201 E C 1.585 178.241 176.600 0.094 0.000 0.984 201 E CA 1.197 57.640 56.400 0.072 0.000 0.806 201 E CB -0.937 28.803 29.700 0.067 0.000 0.750 201 E HN 0.444 nan 8.360 nan 0.000 0.458 202 Y N 0.557 120.861 120.300 0.008 0.000 2.145 202 Y HA -0.112 4.438 4.550 0.001 0.000 0.286 202 Y C 2.249 178.151 175.900 0.003 0.000 1.145 202 Y CA 2.081 60.187 58.100 0.009 0.000 1.148 202 Y CB -0.170 38.297 38.460 0.010 0.000 0.981 202 Y HN 0.209 nan 8.280 nan 0.000 0.507 203 I N 0.061 120.696 120.570 0.109 0.000 2.179 203 I HA -0.321 3.850 4.170 0.001 0.000 0.242 203 I C 2.683 178.770 176.117 -0.051 0.000 1.088 203 I CA 1.263 62.571 61.300 0.013 0.000 1.357 203 I CB -0.779 37.262 38.000 0.068 0.000 1.051 203 I HN 0.322 nan 8.210 nan 0.000 0.409 204 A N -0.305 122.502 122.820 -0.021 0.000 1.933 204 A HA -0.249 4.071 4.320 0.001 0.000 0.218 204 A C 2.489 180.038 177.584 -0.058 0.000 1.175 204 A CA 2.243 54.263 52.037 -0.029 0.000 0.628 204 A CB -0.820 18.175 19.000 -0.008 0.000 0.814 204 A HN 0.403 nan 8.150 nan 0.000 0.444 205 S N -0.972 114.677 115.700 -0.084 0.000 2.356 205 S HA -0.216 4.255 4.470 0.001 0.000 0.223 205 S C 2.117 176.635 174.600 -0.136 0.000 1.032 205 S CA 1.809 59.946 58.200 -0.105 0.000 1.005 205 S CB -0.428 62.696 63.200 -0.127 0.000 0.867 205 S HN 0.616 nan 8.310 nan 0.000 0.449 206 M N 1.145 120.620 119.600 -0.209 0.000 2.080 206 M HA -0.087 4.394 4.480 0.001 0.000 0.260 206 M C 2.093 178.330 176.300 -0.106 0.000 1.068 206 M CA 1.928 57.116 55.300 -0.187 0.000 1.109 206 M CB -0.549 31.902 32.600 -0.249 0.000 1.342 206 M HN 0.401 nan 8.290 nan 0.000 0.405 207 A N 0.557 123.326 122.820 -0.085 0.000 1.978 207 A HA -0.184 4.136 4.320 0.001 0.000 0.220 207 A C 2.068 179.624 177.584 -0.047 0.000 1.170 207 A CA 1.747 53.751 52.037 -0.056 0.000 0.636 207 A CB -0.770 18.205 19.000 -0.042 0.000 0.810 207 A HN 0.643 nan 8.150 nan 0.000 0.448 208 R N -0.333 120.137 120.500 -0.049 0.000 2.237 208 R HA 0.005 4.346 4.340 0.001 0.000 0.219 208 R C 1.442 177.719 176.300 -0.039 0.000 1.080 208 R CA 1.125 57.202 56.100 -0.039 0.000 0.995 208 R CB -0.154 30.124 30.300 -0.036 0.000 0.875 208 R HN 0.432 nan 8.270 nan 0.000 0.462 209 S N 0.303 115.975 115.700 -0.046 0.000 2.575 209 S HA 0.209 4.679 4.470 0.001 0.000 0.215 209 S C 0.483 175.061 174.600 -0.037 0.000 0.966 209 S CA 0.145 58.320 58.200 -0.041 0.000 0.911 209 S CB 0.249 63.421 63.200 -0.047 0.000 0.780 209 S HN 0.127 nan 8.310 nan 0.000 0.514 210 I N 1.959 122.507 120.570 -0.036 0.000 2.354 210 I HA 0.260 4.431 4.170 0.001 0.000 0.292 210 I C -1.941 174.159 176.117 -0.027 0.000 0.989 210 I CA -2.506 58.775 61.300 -0.032 0.000 1.188 210 I CB 1.947 39.927 38.000 -0.035 0.000 1.342 210 I HN -0.152 nan 8.210 nan 0.000 0.457 211 P HA -0.214 nan 4.420 nan 0.000 0.216 211 P C 1.436 178.723 177.300 -0.022 0.000 1.150 211 P CA 1.234 64.321 63.100 -0.022 0.000 0.843 211 P CB 0.266 31.954 31.700 -0.020 0.000 0.787 212 A N -0.871 121.935 122.820 -0.023 0.000 2.070 212 A HA 0.123 4.444 4.320 0.001 0.000 0.220 212 A C 1.902 179.473 177.584 -0.021 0.000 1.159 212 A CA 1.634 53.657 52.037 -0.022 0.000 0.656 212 A CB -1.592 17.395 19.000 -0.023 0.000 0.800 212 A HN 0.291 nan 8.150 nan 0.000 0.453 213 G N -3.029 105.757 108.800 -0.023 0.000 2.143 213 G HA2 0.192 4.152 3.960 0.001 0.000 0.249 213 G HA3 0.192 4.152 3.960 0.001 0.000 0.249 213 G C 0.223 175.110 174.900 -0.023 0.000 0.981 213 G CA 0.749 45.836 45.100 -0.023 0.000 0.665 213 G HN 1.951 nan 8.290 nan 0.000 0.528 214 A N -1.226 121.580 122.820 -0.024 0.000 2.606 214 A HA 0.826 5.146 4.320 0.001 0.000 0.293 214 A C -0.478 177.091 177.584 -0.026 0.000 1.082 214 A CA -0.664 51.360 52.037 -0.022 0.000 0.685 214 A CB 1.067 20.056 19.000 -0.017 0.000 1.284 214 A HN 0.907 nan 8.150 nan 0.000 0.408 215 L N 1.335 122.543 121.223 -0.025 0.000 2.452 215 L HA 0.501 4.841 4.340 0.001 0.000 0.267 215 L C 1.434 178.291 176.870 -0.022 0.000 1.188 215 L CA 1.247 56.070 54.840 -0.028 0.000 0.821 215 L CB 0.704 42.747 42.059 -0.026 0.000 1.102 215 L HN 0.959 nan 8.230 nan 0.000 0.470 216 G N 0.028 108.813 108.800 -0.025 0.000 2.535 216 G HA2 0.549 4.509 3.960 0.001 0.000 0.282 216 G HA3 0.549 4.509 3.960 0.001 0.000 0.282 216 G C -0.471 174.420 174.900 -0.015 0.000 1.350 216 G CA 0.158 45.247 45.100 -0.018 0.000 1.039 216 G HN 0.681 nan 8.290 nan 0.000 0.509 217 T N -3.088 111.461 114.554 -0.010 0.000 2.930 217 T HA 0.553 4.903 4.350 0.001 0.000 0.290 217 T C -2.193 172.497 174.700 -0.016 0.000 1.052 217 T CA -1.581 60.514 62.100 -0.009 0.000 1.017 217 T CB 2.445 71.313 68.868 0.000 0.000 1.137 217 T HN 0.113 nan 8.240 nan 0.000 0.511 218 P HA -0.069 nan 4.420 nan 0.000 0.218 218 P C 1.327 178.591 177.300 -0.060 0.000 1.149 218 P CA 1.030 64.113 63.100 -0.029 0.000 0.817 218 P CB 0.030 31.718 31.700 -0.019 0.000 0.785 219 E N -0.564 119.591 120.200 -0.075 0.000 2.347 219 E HA -0.166 4.184 4.350 0.001 0.000 0.196 219 E C 1.100 177.627 176.600 -0.122 0.000 1.008 219 E CA 0.750 57.040 56.400 -0.183 0.000 0.852 219 E CB -0.760 28.817 29.700 -0.204 0.000 0.783 219 E HN 0.146 nan 8.360 nan 0.000 0.505 220 D N 1.340 121.740 120.400 -0.000 0.000 2.123 220 D HA -0.149 4.492 4.640 0.001 0.000 0.196 220 D C 1.952 178.256 176.300 0.007 0.000 0.992 220 D CA 1.029 55.056 54.000 0.044 0.000 0.833 220 D CB 0.026 40.837 40.800 0.018 0.000 0.954 220 D HN 0.290 nan 8.370 nan 0.000 0.455 221 I N 0.833 121.389 120.570 -0.025 0.000 2.202 221 I HA -0.093 4.077 4.170 0.001 0.000 0.242 221 I C 2.643 178.731 176.117 -0.048 0.000 1.091 221 I CA 1.020 62.307 61.300 -0.021 0.000 1.368 221 I CB -1.734 36.259 38.000 -0.012 0.000 1.058 221 I HN -0.038 nan 8.210 nan 0.000 0.410 222 G N 0.098 108.826 108.800 -0.119 0.000 2.442 222 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 222 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 222 G C 1.571 176.300 174.900 -0.285 0.000 1.141 222 G CA 0.916 45.888 45.100 -0.213 0.000 0.763 222 G HN 0.459 nan 8.290 nan 0.000 0.554 223 H N -0.882 118.109 119.070 -0.131 0.000 2.387 223 H HA -0.003 4.553 4.556 0.001 0.000 0.299 223 H C 2.337 177.601 175.328 -0.107 0.000 1.090 223 H CA 0.982 56.943 56.048 -0.145 0.000 1.332 223 H CB 0.059 29.750 29.762 -0.119 0.000 1.386 223 H HN 0.312 nan 8.280 nan 0.000 0.516 224 L N 0.595 121.846 121.223 0.047 0.000 2.072 224 L HA 0.001 4.342 4.340 0.001 0.000 0.205 224 L C 2.391 179.316 176.870 0.091 0.000 1.079 224 L CA 1.631 56.513 54.840 0.071 0.000 0.752 224 L CB -0.882 41.206 42.059 0.047 0.000 0.906 224 L HN 0.212 nan 8.230 nan 0.000 0.436 225 A N -0.231 122.612 122.820 0.037 0.000 1.908 225 A HA -0.172 4.149 4.320 0.001 0.000 0.218 225 A C 2.453 180.069 177.584 0.052 0.000 1.181 225 A CA 2.050 54.139 52.037 0.087 0.000 0.627 225 A CB -1.217 17.872 19.000 0.148 0.000 0.818 225 A HN 0.590 nan 8.150 nan 0.000 0.445 226 A N -1.238 121.438 122.820 -0.240 0.000 1.898 226 A HA 0.001 4.321 4.320 0.001 0.000 0.216 226 A C 2.038 179.592 177.584 -0.051 0.000 1.181 226 A CA 1.582 53.392 52.037 -0.377 0.000 0.620 226 A CB -0.707 17.976 19.000 -0.530 0.000 0.819 226 A HN 0.740 nan 8.150 nan 0.000 0.442 227 F N 0.861 120.727 119.950 -0.140 0.000 2.095 227 F HA -0.159 4.368 4.527 0.001 0.000 0.298 227 F C 1.840 177.630 175.800 -0.017 0.000 1.104 227 F CA 1.808 59.719 58.000 -0.148 0.000 1.232 227 F CB -0.451 38.415 39.000 -0.223 0.000 0.987 227 F HN 0.136 nan 8.300 nan 0.000 0.475 228 L N 0.140 121.258 121.223 -0.175 0.000 2.127 228 L HA -0.205 4.136 4.340 0.001 0.000 0.211 228 L C 2.652 179.437 176.870 -0.141 0.000 1.089 228 L CA 1.150 55.864 54.840 -0.210 0.000 0.757 228 L CB -1.156 40.910 42.059 0.012 0.000 0.899 228 L HN 0.298 nan 8.230 nan 0.000 0.434 229 A N -0.529 122.293 122.820 0.003 0.000 2.167 229 A HA -0.022 4.299 4.320 0.001 0.000 0.214 229 A C 1.366 178.974 177.584 0.040 0.000 1.151 229 A CA 0.853 52.945 52.037 0.091 0.000 0.735 229 A CB -0.813 18.404 19.000 0.361 0.000 0.802 229 A HN 0.469 nan 8.150 nan 0.000 0.467 230 T N -2.790 111.744 114.554 -0.034 0.000 2.856 230 T HA 0.228 4.579 4.350 0.001 0.000 0.306 230 T C 0.770 175.464 174.700 -0.009 0.000 1.062 230 T CA -0.001 62.111 62.100 0.020 0.000 1.083 230 T CB 0.794 69.730 68.868 0.114 0.000 0.984 230 T HN 0.323 nan 8.240 nan 0.000 0.542 231 K N 0.716 121.135 120.400 0.031 0.000 2.211 231 K HA -0.133 4.188 4.320 0.001 0.000 0.204 231 K C 2.062 178.672 176.600 0.017 0.000 1.047 231 K CA 1.615 57.913 56.287 0.019 0.000 0.935 231 K CB -0.120 32.392 32.500 0.021 0.000 0.728 231 K HN 0.668 nan 8.250 nan 0.000 0.452 232 E N 0.096 120.323 120.200 0.045 0.000 2.418 232 E HA -0.077 4.273 4.350 0.001 0.000 0.197 232 E C 1.029 177.655 176.600 0.044 0.000 1.026 232 E CA 0.735 57.186 56.400 0.085 0.000 0.862 232 E CB 0.197 30.026 29.700 0.216 0.000 0.799 232 E HN 0.292 nan 8.360 nan 0.000 0.518 233 A N 0.057 122.799 122.820 -0.129 0.000 2.460 233 A HA 0.339 4.659 4.320 0.001 0.000 0.258 233 A C 1.871 179.419 177.584 -0.060 0.000 1.300 233 A CA 0.315 52.217 52.037 -0.225 0.000 0.913 233 A CB -0.243 18.328 19.000 -0.714 0.000 1.031 233 A HN 0.274 nan 8.150 nan 0.000 0.512 234 G N -1.552 107.257 108.800 0.014 0.000 2.509 234 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 234 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 234 G C 1.006 175.975 174.900 0.116 0.000 1.124 234 G CA 0.936 46.066 45.100 0.051 0.000 0.776 234 G HN 0.559 nan 8.290 nan 0.000 0.547 235 Y N 0.527 120.826 120.300 -0.001 0.000 2.485 235 Y HA 0.468 5.018 4.550 0.001 0.000 0.260 235 Y C 0.552 176.461 175.900 0.015 0.000 1.173 235 Y CA -1.232 56.874 58.100 0.009 0.000 1.252 235 Y CB 0.241 38.713 38.460 0.019 0.000 1.123 235 Y HN -0.040 nan 8.280 nan 0.000 0.524 236 I N 0.708 121.292 120.570 0.022 0.000 2.312 236 I HA 0.314 4.485 4.170 0.001 0.000 0.290 236 I C -0.012 176.072 176.117 -0.056 0.000 1.008 236 I CA -0.239 61.055 61.300 -0.009 0.000 1.226 236 I CB 1.435 39.471 38.000 0.058 0.000 1.371 236 I HN -0.108 nan 8.210 nan 0.000 0.468 237 T N 3.434 117.933 114.554 -0.091 0.000 2.942 237 T HA 0.518 4.869 4.350 0.001 0.000 0.327 237 T C 0.325 174.972 174.700 -0.088 0.000 1.360 237 T CA 0.267 62.313 62.100 -0.089 0.000 1.055 237 T CB 1.489 70.290 68.868 -0.112 0.000 1.261 237 T HN 0.956 nan 8.240 nan 0.000 0.485 238 G N 2.832 111.584 108.800 -0.081 0.000 2.198 238 G HA2 -0.174 3.787 3.960 0.001 0.000 0.260 238 G HA3 -0.174 3.787 3.960 0.001 0.000 0.260 238 G C -0.145 174.726 174.900 -0.049 0.000 1.025 238 G CA 0.189 45.243 45.100 -0.077 0.000 0.769 238 G HN 0.682 nan 8.290 nan 0.000 0.507 239 Q N -0.431 119.350 119.800 -0.030 0.000 2.256 239 Q HA 0.723 5.064 4.340 0.001 0.000 0.257 239 Q C 0.158 176.157 176.000 -0.002 0.000 0.936 239 Q CA 0.157 55.954 55.803 -0.010 0.000 0.903 239 Q CB 1.933 30.676 28.738 0.009 0.000 1.263 239 Q HN 0.858 nan 8.270 nan 0.000 0.440 240 A N 3.618 126.439 122.820 0.000 0.000 2.303 240 A HA 0.744 5.064 4.320 0.001 0.000 0.320 240 A C -0.530 177.059 177.584 0.009 0.000 1.192 240 A CA -0.577 51.462 52.037 0.005 0.000 0.821 240 A CB 0.461 19.462 19.000 0.000 0.000 1.188 240 A HN 0.694 nan 8.150 nan 0.000 0.492 241 I N 2.297 122.875 120.570 0.014 0.000 2.447 241 I HA 0.486 4.656 4.170 0.001 0.000 0.287 241 I C 0.533 176.653 176.117 0.006 0.000 1.023 241 I CA -0.474 60.834 61.300 0.013 0.000 1.083 241 I CB 1.973 39.988 38.000 0.026 0.000 1.245 241 I HN 0.700 nan 8.210 nan 0.000 0.434 242 A N 6.153 128.973 122.820 -0.001 0.000 2.363 242 A HA 0.647 4.968 4.320 0.001 0.000 0.270 242 A C -0.227 177.351 177.584 -0.010 0.000 1.121 242 A CA -0.288 51.745 52.037 -0.006 0.000 0.800 242 A CB 0.678 19.673 19.000 -0.008 0.000 1.052 242 A HN 0.503 nan 8.150 nan 0.000 0.493 243 V N 3.886 123.793 119.914 -0.012 0.000 2.276 243 V HA 0.307 4.427 4.120 0.001 0.000 0.268 243 V C -0.481 175.601 176.094 -0.020 0.000 1.032 243 V CA 0.025 62.315 62.300 -0.016 0.000 0.810 243 V CB 0.644 32.460 31.823 -0.011 0.000 1.060 243 V HN 1.041 nan 8.190 nan 0.000 0.446 244 D N 2.045 122.432 120.400 -0.022 0.000 2.563 244 D HA 0.139 4.779 4.640 0.001 0.000 0.256 244 D C 1.226 177.510 176.300 -0.026 0.000 1.400 244 D CA 0.432 54.417 54.000 -0.025 0.000 0.800 244 D CB 0.489 41.276 40.800 -0.023 0.000 1.145 244 D HN 0.677 nan 8.370 nan 0.000 0.501 245 G N 0.592 109.377 108.800 -0.025 0.000 2.187 245 G HA2 -0.078 3.883 3.960 0.001 0.000 0.261 245 G HA3 -0.078 3.883 3.960 0.001 0.000 0.261 245 G C 1.269 176.154 174.900 -0.024 0.000 1.000 245 G CA 0.852 45.937 45.100 -0.025 0.000 0.718 245 G HN 1.490 nan 8.290 nan 0.000 0.519 246 G N -1.201 107.586 108.800 -0.022 0.000 2.141 246 G HA2 -0.214 3.747 3.960 0.001 0.000 0.242 246 G HA3 -0.214 3.747 3.960 0.001 0.000 0.242 246 G C 0.938 175.826 174.900 -0.020 0.000 0.982 246 G CA 1.384 46.472 45.100 -0.020 0.000 0.662 246 G HN 1.600 nan 8.290 nan 0.000 0.527 247 Q N 0.784 120.571 119.800 -0.022 0.000 2.112 247 Q HA -0.106 4.234 4.340 0.001 0.000 0.206 247 Q C 2.679 178.667 176.000 -0.019 0.000 0.987 247 Q CA 3.452 59.242 55.803 -0.022 0.000 0.858 247 Q CB -0.318 28.406 28.738 -0.023 0.000 0.905 247 Q HN 1.371 nan 8.270 nan 0.000 0.420 248 V N -2.250 117.655 119.914 -0.015 0.000 3.461 248 V HA 0.027 4.148 4.120 0.001 0.000 0.267 248 V C 1.822 177.909 176.094 -0.012 0.000 1.186 248 V CA 0.903 63.196 62.300 -0.011 0.000 1.154 248 V CB -0.563 31.256 31.823 -0.006 0.000 0.802 248 V HN 0.326 nan 8.190 nan 0.000 0.474 249 L N -0.269 120.946 121.223 -0.014 0.000 2.095 249 L HA 0.199 4.540 4.340 0.001 0.000 0.204 249 L C -0.916 175.946 176.870 -0.013 0.000 1.080 249 L CA 0.223 55.055 54.840 -0.013 0.000 0.759 249 L CB -1.484 40.567 42.059 -0.013 0.000 0.914 249 L HN 0.407 nan 8.230 nan 0.000 0.439 250 P HA -0.029 nan 4.420 nan 0.000 0.271 250 P C 0.400 177.690 177.300 -0.017 0.000 1.216 250 P CA 0.176 63.266 63.100 -0.016 0.000 0.771 250 P CB 0.668 32.356 31.700 -0.019 0.000 0.864 251 E N 1.874 122.065 120.200 -0.015 0.000 2.153 251 E HA -0.097 4.253 4.350 0.001 0.000 0.194 251 E C 0.044 176.634 176.600 -0.017 0.000 0.988 251 E CA 0.938 57.329 56.400 -0.014 0.000 0.811 251 E CB 0.262 29.955 29.700 -0.011 0.000 0.746 251 E HN 0.574 nan 8.360 nan 0.000 0.466 252 S N -1.878 113.810 115.700 -0.019 0.000 2.661 252 S HA 0.108 4.578 4.470 0.001 0.000 0.268 252 S C 0.384 174.971 174.600 -0.022 0.000 1.162 252 S CA -0.516 57.671 58.200 -0.022 0.000 0.817 252 S CB 0.597 63.785 63.200 -0.019 0.000 1.141 252 S HN 0.079 nan 8.310 nan 0.000 0.477 253 L N 1.312 122.520 121.223 -0.024 0.000 2.129 253 L HA -0.045 4.296 4.340 0.001 0.000 0.212 253 L C 1.636 178.494 176.870 -0.019 0.000 1.087 253 L CA 2.244 57.070 54.840 -0.023 0.000 0.757 253 L CB -1.069 40.975 42.059 -0.024 0.000 0.896 253 L HN 0.777 nan 8.230 nan 0.000 0.434 254 D N -0.277 120.113 120.400 -0.017 0.000 2.263 254 D HA -0.092 4.548 4.640 0.001 0.000 0.208 254 D C 1.927 178.219 176.300 -0.013 0.000 0.971 254 D CA 1.244 55.236 54.000 -0.014 0.000 0.867 254 D CB 0.071 40.864 40.800 -0.012 0.000 0.929 254 D HN 0.544 nan 8.370 nan 0.000 0.492 255 A N 0.212 123.023 122.820 -0.014 0.000 2.251 255 A HA 0.115 4.436 4.320 0.001 0.000 0.209 255 A C 1.102 178.678 177.584 -0.014 0.000 1.187 255 A CA -0.198 51.831 52.037 -0.013 0.000 0.823 255 A CB -0.120 18.872 19.000 -0.013 0.000 0.846 255 A HN 0.103 nan 8.150 nan 0.000 0.486 256 I N 1.204 121.764 120.570 -0.016 0.000 2.416 256 I HA 0.330 4.500 4.170 0.001 0.000 0.288 256 I C 0.714 176.822 176.117 -0.015 0.000 1.051 256 I CA -0.368 60.922 61.300 -0.017 0.000 1.375 256 I CB 1.320 39.308 38.000 -0.019 0.000 1.407 256 I HN 0.243 nan 8.210 nan 0.000 0.516 257 A N 5.217 128.029 122.820 -0.014 0.000 2.282 257 A HA 0.834 5.155 4.320 0.001 0.000 0.319 257 A C 0.094 177.670 177.584 -0.014 0.000 1.121 257 A CA -0.279 51.750 52.037 -0.013 0.000 0.836 257 A CB 0.975 19.968 19.000 -0.012 0.000 1.146 257 A HN 0.764 nan 8.150 nan 0.000 0.494 258 T N 0.000 114.547 114.554 -0.012 0.000 3.816 258 T HA 0.000 4.350 4.350 0.001 0.000 0.228 258 T CA 0.000 62.093 62.100 -0.013 0.000 1.349 258 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658