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 1o7e_1_B DATA FIRST_RESID 18 DATA SEQUENCE TANAPTDAAI TAASDFAALE KACAGRLGVT LLDTASGRRI XGHRQDERFP DATA SEQUENCE MCSTFKSMLA ATVLSQAERM PALLDRRVPV GEADLLSHAP VTRRHAGKDM DATA SEQUENCE TVRDLCRATI ITSDNTAANL LFGVVGGPPA VTAFLRASGD TVSRSDRLEP DATA SEQUENCE ELNSFAKGDP RDTTTPAAMA ATLQRVVLGE VLQPASRQQL ADWLIDNETG DATA SEQUENCE DACLRAGLGK RWRVGDKTGS NXGEDARNDI AVLWPVAGGA PWVLTAYLQA DATA SEQUENCE GAISYEQRAS VLAQVGRIAD RLIG 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.715 174.700 0.025 0.000 1.109 18 T CA 0.000 62.117 62.100 0.029 0.000 1.349 18 T CB 0.000 68.888 68.868 0.034 0.000 0.612 19 A N 1.626 124.460 122.820 0.024 0.000 2.492 19 A HA 0.377 4.697 4.320 -0.000 0.000 0.254 19 A C 1.217 178.814 177.584 0.022 0.000 1.091 19 A CA -0.020 52.029 52.037 0.021 0.000 0.768 19 A CB -0.165 18.847 19.000 0.020 0.000 1.028 19 A HN 0.799 nan 8.150 nan 0.000 0.498 20 N N 1.289 120.001 118.700 0.019 0.000 2.416 20 N HA 0.132 4.872 4.740 -0.000 0.000 0.177 20 N C 0.283 175.805 175.510 0.019 0.000 1.036 20 N CA 1.259 54.321 53.050 0.019 0.000 0.901 20 N CB 0.173 38.670 38.487 0.016 0.000 0.976 20 N HN 0.759 nan 8.380 nan 0.000 0.444 21 A N 0.461 123.291 122.820 0.018 0.000 3.300 21 A HA 0.409 4.729 4.320 -0.000 0.000 0.300 21 A C -2.570 175.024 177.584 0.016 0.000 1.099 21 A CA -0.990 51.057 52.037 0.017 0.000 0.846 21 A CB 0.186 19.195 19.000 0.015 0.000 1.255 21 A HN 0.010 nan 8.150 nan 0.000 0.519 22 P HA 0.284 nan 4.420 nan 0.000 0.265 22 P C 0.390 177.699 177.300 0.014 0.000 1.187 22 P CA 0.697 63.807 63.100 0.017 0.000 0.766 22 P CB 0.788 32.500 31.700 0.020 0.000 0.820 23 T N -2.309 112.251 114.554 0.010 0.000 2.907 23 T HA 0.316 4.666 4.350 -0.000 0.000 0.290 23 T C 0.606 175.309 174.700 0.005 0.000 1.066 23 T CA -0.685 61.420 62.100 0.008 0.000 1.012 23 T CB 1.339 70.211 68.868 0.007 0.000 1.184 23 T HN 0.086 nan 8.240 nan 0.000 0.522 24 D N 0.615 121.017 120.400 0.004 0.000 2.144 24 D HA -0.017 4.623 4.640 -0.000 0.000 0.199 24 D C 2.301 178.599 176.300 -0.002 0.000 0.984 24 D CA 1.684 55.684 54.000 -0.000 0.000 0.834 24 D CB -0.639 40.161 40.800 -0.000 0.000 0.955 24 D HN 0.732 nan 8.370 nan 0.000 0.465 25 A N 0.968 123.788 122.820 -0.001 0.000 1.933 25 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 25 A C 2.303 179.885 177.584 -0.003 0.000 1.175 25 A CA 2.081 54.117 52.037 -0.002 0.000 0.628 25 A CB -0.608 18.391 19.000 -0.001 0.000 0.814 25 A HN 0.235 nan 8.150 nan 0.000 0.444 26 A N -0.147 122.672 122.820 -0.001 0.000 1.930 26 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 26 A C 2.101 179.683 177.584 -0.004 0.000 1.175 26 A CA 1.423 53.459 52.037 -0.002 0.000 0.627 26 A CB -0.553 18.448 19.000 0.002 0.000 0.815 26 A HN 0.485 nan 8.150 nan 0.000 0.443 27 I N -0.610 119.958 120.570 -0.003 0.000 2.179 27 I HA -0.216 3.953 4.170 -0.000 0.000 0.242 27 I C 2.539 178.651 176.117 -0.009 0.000 1.088 27 I CA 1.751 63.048 61.300 -0.005 0.000 1.357 27 I CB -0.528 37.468 38.000 -0.006 0.000 1.051 27 I HN 0.219 nan 8.210 nan 0.000 0.409 28 T N 0.545 115.093 114.554 -0.009 0.000 2.833 28 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 28 T C 1.880 176.571 174.700 -0.015 0.000 1.054 28 T CA 1.366 63.459 62.100 -0.012 0.000 1.135 28 T CB -0.195 68.667 68.868 -0.010 0.000 0.869 28 T HN 0.476 nan 8.240 nan 0.000 0.466 29 A N 1.068 123.879 122.820 -0.014 0.000 2.067 29 A HA 0.547 4.866 4.320 -0.000 0.000 0.217 29 A C 1.439 179.008 177.584 -0.025 0.000 1.156 29 A CA 0.489 52.516 52.037 -0.018 0.000 0.683 29 A CB -0.471 18.521 19.000 -0.014 0.000 0.808 29 A HN 0.490 nan 8.150 nan 0.000 0.455 30 A N 0.823 123.628 122.820 -0.024 0.000 2.491 30 A HA 0.407 4.727 4.320 -0.000 0.000 0.261 30 A C 1.218 178.770 177.584 -0.053 0.000 1.101 30 A CA 0.457 52.474 52.037 -0.033 0.000 0.772 30 A CB -0.004 18.983 19.000 -0.023 0.000 1.043 30 A HN 0.905 nan 8.150 nan 0.000 0.501 31 S N 0.551 116.208 115.700 -0.072 0.000 2.539 31 S HA 0.283 4.753 4.470 -0.000 0.000 0.221 31 S C -0.064 174.434 174.600 -0.171 0.000 0.987 31 S CA 0.240 58.379 58.200 -0.102 0.000 0.929 31 S CB -0.377 62.774 63.200 -0.082 0.000 0.832 31 S HN 0.854 nan 8.310 nan 0.000 0.492 32 D N -1.146 119.144 120.400 -0.183 0.000 2.579 32 D HA 0.506 5.146 4.640 -0.000 0.000 0.257 32 D C 0.046 176.204 176.300 -0.237 0.000 1.176 32 D CA -0.978 52.836 54.000 -0.310 0.000 0.914 32 D CB -0.048 40.615 40.800 -0.229 0.000 1.431 32 D HN -0.133 nan 8.370 nan 0.000 0.454 33 F N 0.390 120.264 119.950 -0.127 0.000 2.126 33 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 33 F C 2.678 178.235 175.800 -0.405 0.000 1.096 33 F CA 1.404 59.274 58.000 -0.217 0.000 1.255 33 F CB -1.180 37.717 39.000 -0.172 0.000 0.997 33 F HN 0.588 nan 8.300 nan 0.000 0.479 34 A N 0.014 122.669 122.820 -0.275 0.000 1.933 34 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 34 A C 2.443 179.953 177.584 -0.124 0.000 1.175 34 A CA 1.727 53.564 52.037 -0.334 0.000 0.628 34 A CB -1.251 17.695 19.000 -0.090 0.000 0.814 34 A HN 0.299 nan 8.150 nan 0.000 0.444 35 A N -0.635 122.136 122.820 -0.080 0.000 1.930 35 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 35 A C 2.089 179.655 177.584 -0.030 0.000 1.175 35 A CA 1.619 53.631 52.037 -0.043 0.000 0.627 35 A CB -0.513 18.460 19.000 -0.045 0.000 0.815 35 A HN 0.651 nan 8.150 nan 0.000 0.443 36 L N 0.236 121.440 121.223 -0.031 0.000 2.056 36 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 36 L C 2.219 179.091 176.870 0.003 0.000 1.078 36 L CA 2.632 57.471 54.840 -0.002 0.000 0.749 36 L CB -0.689 41.391 42.059 0.035 0.000 0.901 36 L HN 0.610 nan 8.230 nan 0.000 0.433 37 E N -0.460 119.733 120.200 -0.012 0.000 2.058 37 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 37 E C 2.116 178.739 176.600 0.038 0.000 0.997 37 E CA 1.456 57.871 56.400 0.025 0.000 0.801 37 E CB -0.058 29.664 29.700 0.037 0.000 0.746 37 E HN 0.504 nan 8.360 nan 0.000 0.450 38 K N -0.081 120.333 120.400 0.024 0.000 2.097 38 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 38 K C 2.169 178.783 176.600 0.024 0.000 1.049 38 K CA 0.901 57.206 56.287 0.031 0.000 0.933 38 K CB -0.129 32.385 32.500 0.024 0.000 0.717 38 K HN 0.160 nan 8.250 nan 0.000 0.442 39 A N 1.213 124.042 122.820 0.014 0.000 1.972 39 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 39 A C 2.333 179.927 177.584 0.017 0.000 1.169 39 A CA 1.741 53.785 52.037 0.012 0.000 0.635 39 A CB -0.776 18.226 19.000 0.004 0.000 0.810 39 A HN 0.637 nan 8.150 nan 0.000 0.446 40 C N -3.822 115.492 119.300 0.022 0.000 2.855 40 C HA 0.684 5.144 4.460 -0.000 0.000 0.279 40 C C 1.487 176.499 174.990 0.037 0.000 1.270 40 C CA -0.290 58.744 59.018 0.026 0.000 1.702 40 C CB -0.962 26.792 27.740 0.023 0.000 1.949 40 C HN 1.895 nan 8.230 nan 0.000 0.618 41 A N 0.043 122.887 122.820 0.040 0.000 2.783 41 A HA 0.166 4.486 4.320 -0.000 0.000 0.292 41 A C 0.855 178.475 177.584 0.060 0.000 1.495 41 A CA 1.204 53.270 52.037 0.047 0.000 0.787 41 A CB -1.885 17.140 19.000 0.041 0.000 1.017 41 A HN 1.531 nan 8.150 nan 0.000 0.516 42 G N -1.373 107.469 108.800 0.071 0.000 2.990 42 G HA2 0.670 4.630 3.960 -0.000 0.000 0.208 42 G HA3 0.670 4.630 3.960 -0.000 0.000 0.208 42 G C -0.175 174.799 174.900 0.124 0.000 1.334 42 G CA -0.207 44.948 45.100 0.091 0.000 1.024 42 G HN 0.873 nan 8.290 nan 0.000 0.574 43 R N -0.580 120.019 120.500 0.165 0.000 2.473 43 R HA 0.512 4.852 4.340 -0.000 0.000 0.303 43 R C -1.929 174.580 176.300 0.349 0.000 1.002 43 R CA -0.613 55.629 56.100 0.237 0.000 0.884 43 R CB 1.274 31.685 30.300 0.185 0.000 1.173 43 R HN 0.353 nan 8.270 nan 0.000 0.464 44 L N 3.546 124.966 121.223 0.328 0.000 2.333 44 L HA 0.717 5.057 4.340 -0.000 0.000 0.280 44 L C -0.773 176.218 176.870 0.201 0.000 1.004 44 L CA -0.114 54.840 54.840 0.190 0.000 0.820 44 L CB 2.023 44.145 42.059 0.105 0.000 1.247 44 L HN 0.696 nan 8.230 nan 0.000 0.416 45 G N 4.699 113.364 108.800 -0.225 0.000 2.487 45 G HA2 0.630 4.590 3.960 -0.000 0.000 0.314 45 G HA3 0.630 4.590 3.960 -0.000 0.000 0.314 45 G C -1.710 173.008 174.900 -0.302 0.000 1.267 45 G CA -0.391 44.543 45.100 -0.278 0.000 0.937 45 G HN 0.517 nan 8.290 nan 0.000 0.481 46 V N 1.533 121.303 119.914 -0.239 0.000 2.760 46 V HA 0.672 4.792 4.120 -0.000 0.000 0.309 46 V C -0.266 175.691 176.094 -0.227 0.000 1.077 46 V CA -0.662 61.423 62.300 -0.358 0.000 0.910 46 V CB 2.433 33.740 31.823 -0.859 0.000 1.008 46 V HN 0.741 nan 8.190 nan 0.000 0.424 47 T N 5.199 119.663 114.554 -0.151 0.000 2.841 47 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 47 T C -1.004 173.676 174.700 -0.034 0.000 0.991 47 T CA -0.265 61.800 62.100 -0.058 0.000 0.966 47 T CB 1.343 70.200 68.868 -0.018 0.000 0.962 47 T HN 0.458 nan 8.240 nan 0.000 0.438 48 L N 5.329 126.578 121.223 0.044 0.000 2.276 48 L HA 0.720 5.060 4.340 -0.000 0.000 0.286 48 L C -1.249 175.731 176.870 0.183 0.000 1.024 48 L CA -0.807 54.106 54.840 0.121 0.000 0.826 48 L CB 0.756 42.923 42.059 0.179 0.000 1.211 48 L HN 0.536 nan 8.230 nan 0.000 0.422 49 L N 4.895 126.206 121.223 0.145 0.000 2.305 49 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 49 L C -0.728 176.080 176.870 -0.104 0.000 1.013 49 L CA -0.119 54.742 54.840 0.036 0.000 0.819 49 L CB 1.284 43.324 42.059 -0.031 0.000 1.227 49 L HN 0.623 nan 8.230 nan 0.000 0.417 50 D N 2.511 122.707 120.400 -0.341 0.000 2.336 50 D HA 0.103 4.743 4.640 -0.000 0.000 0.249 50 D C 1.185 177.156 176.300 -0.548 0.000 1.213 50 D CA 0.424 53.852 54.000 -0.953 0.000 0.870 50 D CB 1.463 41.788 40.800 -0.792 0.000 1.076 50 D HN 0.774 nan 8.370 nan 0.000 0.483 51 T N 1.427 115.647 114.554 -0.558 0.000 2.915 51 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 51 T C 1.765 176.318 174.700 -0.244 0.000 1.071 51 T CA 0.907 62.818 62.100 -0.315 0.000 1.132 51 T CB -0.068 68.643 68.868 -0.262 0.000 0.878 51 T HN 0.300 nan 8.240 nan 0.000 0.479 52 A N 2.360 125.008 122.820 -0.286 0.000 1.841 52 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 52 A C 2.737 180.236 177.584 -0.141 0.000 1.195 52 A CA 2.145 54.075 52.037 -0.179 0.000 0.611 52 A CB -0.999 17.903 19.000 -0.164 0.000 0.835 52 A HN 0.727 nan 8.150 nan 0.000 0.443 53 S N -2.696 112.906 115.700 -0.164 0.000 2.486 53 S HA 0.387 4.857 4.470 -0.000 0.000 0.220 53 S C 1.543 176.086 174.600 -0.095 0.000 1.011 53 S CA 1.200 59.336 58.200 -0.106 0.000 0.921 53 S CB 0.101 63.248 63.200 -0.087 0.000 0.785 53 S HN 1.985 nan 8.310 nan 0.000 0.517 54 G N 2.413 111.137 108.800 -0.127 0.000 2.195 54 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 54 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 54 G C 0.147 175.007 174.900 -0.067 0.000 0.984 54 G CA -0.019 45.026 45.100 -0.092 0.000 0.633 54 G HN 0.931 nan 8.290 nan 0.000 0.525 55 R N 0.262 120.723 120.500 -0.065 0.000 2.537 55 R HA 0.608 4.948 4.340 -0.000 0.000 0.280 55 R C -0.097 176.212 176.300 0.015 0.000 1.058 55 R CA -0.152 55.940 56.100 -0.013 0.000 1.057 55 R CB 0.677 30.984 30.300 0.011 0.000 0.973 55 R HN 0.353 nan 8.270 nan 0.000 0.438 56 R N 2.718 123.244 120.500 0.045 0.000 2.670 56 R HA 0.556 4.896 4.340 -0.000 0.000 0.289 56 R C -0.348 176.018 176.300 0.109 0.000 0.965 56 R CA -0.723 55.422 56.100 0.075 0.000 0.899 56 R CB 1.787 32.115 30.300 0.046 0.000 1.173 56 R HN 0.570 nan 8.270 nan 0.000 0.456 60 H N 0.281 119.355 119.070 0.007 0.000 3.087 60 H HA 0.349 4.905 4.556 -0.000 0.000 0.348 60 H C 0.092 175.447 175.328 0.045 0.000 1.092 60 H CA -0.485 55.598 56.048 0.059 0.000 1.285 60 H CB 1.443 31.254 29.762 0.081 0.000 1.875 60 H HN 0.711 nan 8.280 nan 0.000 0.512 61 R N 2.749 123.089 120.500 -0.268 0.000 3.322 61 R HA -0.211 4.129 4.340 -0.000 0.000 0.253 61 R C 0.805 177.138 176.300 0.055 0.000 0.987 61 R CA 0.934 56.980 56.100 -0.090 0.000 0.666 61 R CB -1.091 29.225 30.300 0.027 0.000 1.072 61 R HN 0.761 nan 8.270 nan 0.000 0.447 62 Q N 0.014 119.824 119.800 0.016 0.000 2.291 62 Q HA -0.103 4.237 4.340 -0.000 0.000 0.205 62 Q C 0.562 176.584 176.000 0.035 0.000 0.970 62 Q CA 1.018 56.836 55.803 0.026 0.000 0.876 62 Q CB 0.261 29.009 28.738 0.016 0.000 0.935 62 Q HN 0.426 nan 8.270 nan 0.000 0.455 63 D N 0.272 120.689 120.400 0.029 0.000 2.462 63 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 63 D C -0.392 175.917 176.300 0.014 0.000 1.173 63 D CA 0.133 54.143 54.000 0.017 0.000 0.831 63 D CB 0.461 41.262 40.800 0.001 0.000 1.001 63 D HN 0.241 nan 8.370 nan 0.000 0.499 64 E N 1.035 121.261 120.200 0.043 0.000 2.277 64 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 64 E C 0.138 176.711 176.600 -0.045 0.000 1.022 64 E CA -0.531 55.846 56.400 -0.039 0.000 0.853 64 E CB 1.772 31.393 29.700 -0.131 0.000 1.086 64 E HN -0.115 nan 8.360 nan 0.000 0.397 65 R N 1.763 122.184 120.500 -0.132 0.000 2.438 65 R HA 0.347 4.687 4.340 -0.000 0.000 0.287 65 R C -0.726 175.367 176.300 -0.346 0.000 1.077 65 R CA 0.181 56.224 56.100 -0.095 0.000 1.034 65 R CB 0.415 30.719 30.300 0.007 0.000 0.993 65 R HN 0.324 nan 8.270 nan 0.000 0.459 66 F N 2.295 122.084 119.950 -0.269 0.000 2.613 66 F HA 0.390 4.917 4.527 -0.000 0.000 0.314 66 F C -1.994 173.558 175.800 -0.414 0.000 1.075 66 F CA -2.743 54.979 58.000 -0.462 0.000 0.945 66 F CB 1.911 40.696 39.000 -0.357 0.000 1.310 66 F HN 0.368 nan 8.300 nan 0.000 0.467 67 P HA 0.152 nan 4.420 nan 0.000 0.271 67 P C 0.143 177.535 177.300 0.153 0.000 1.216 67 P CA 0.022 63.104 63.100 -0.029 0.000 0.771 67 P CB 0.940 32.616 31.700 -0.040 0.000 0.864 68 M N 1.256 120.970 119.600 0.191 0.000 2.254 68 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 68 M C 1.123 177.620 176.300 0.329 0.000 1.066 68 M CA 1.036 56.537 55.300 0.336 0.000 1.123 68 M CB -0.678 32.110 32.600 0.314 0.000 1.388 68 M HN 0.461 nan 8.290 nan 0.000 0.425 69 C N -1.035 118.421 119.300 0.261 0.000 0.168 69 C HA -0.273 4.187 4.460 -0.000 0.000 0.017 69 C C 2.090 177.297 174.990 0.363 0.000 0.171 69 C CA 0.607 59.778 59.018 0.255 0.000 0.499 69 C CB -1.814 26.043 27.740 0.195 0.000 3.212 69 C HN 0.551 nan 8.230 nan 0.000 1.118 70 S N 1.029 116.888 115.700 0.264 0.000 2.547 70 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 70 S C 1.681 176.338 174.600 0.096 0.000 0.980 70 S CA 1.575 59.898 58.200 0.205 0.000 0.941 70 S CB -0.496 62.767 63.200 0.105 0.000 0.763 70 S HN 0.979 nan 8.310 nan 0.000 0.532 71 T N 0.400 115.044 114.554 0.151 0.000 2.929 71 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 71 T C 1.571 176.340 174.700 0.115 0.000 1.085 71 T CA 0.982 63.142 62.100 0.101 0.000 1.125 71 T CB -0.813 68.134 68.868 0.131 0.000 0.874 71 T HN 0.570 nan 8.240 nan 0.000 0.494 72 F N 2.121 122.136 119.950 0.109 0.000 2.333 72 F HA 0.204 4.731 4.527 -0.000 0.000 0.300 72 F C 1.909 177.740 175.800 0.053 0.000 1.083 72 F CA 0.446 58.509 58.000 0.104 0.000 1.395 72 F CB -0.506 38.572 39.000 0.129 0.000 1.056 72 F HN 0.040 nan 8.300 nan 0.000 0.529 73 K N 1.072 120.861 120.400 -1.018 0.000 2.209 73 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 73 K C 2.386 178.732 176.600 -0.424 0.000 1.048 73 K CA 1.378 57.072 56.287 -0.989 0.000 0.940 73 K CB -0.397 31.692 32.500 -0.686 0.000 0.729 73 K HN 0.529 nan 8.250 nan 0.000 0.451 74 S N 0.886 116.462 115.700 -0.208 0.000 2.383 74 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 74 S C 1.914 176.495 174.600 -0.032 0.000 1.030 74 S CA 1.126 59.291 58.200 -0.058 0.000 1.002 74 S CB -0.138 63.072 63.200 0.016 0.000 0.829 74 S HN 0.134 nan 8.310 nan 0.000 0.467 75 M N 0.451 120.041 119.600 -0.017 0.000 2.476 75 M HA 0.328 4.808 4.480 -0.000 0.000 0.262 75 M C 2.034 178.307 176.300 -0.046 0.000 1.111 75 M CA 0.417 55.755 55.300 0.063 0.000 1.127 75 M CB -1.225 31.515 32.600 0.233 0.000 1.376 75 M HN 0.414 nan 8.290 nan 0.000 0.465 76 L N 1.329 122.470 121.223 -0.136 0.000 2.017 76 L HA -0.027 4.312 4.340 -0.000 0.000 0.208 76 L C 2.460 179.204 176.870 -0.209 0.000 1.073 76 L CA 2.188 56.915 54.840 -0.189 0.000 0.745 76 L CB -0.974 40.831 42.059 -0.423 0.000 0.894 76 L HN 0.216 nan 8.230 nan 0.000 0.432 77 A N -0.414 122.290 122.820 -0.194 0.000 1.902 77 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 77 A C 2.449 179.996 177.584 -0.062 0.000 1.181 77 A CA 1.781 53.770 52.037 -0.081 0.000 0.623 77 A CB -1.197 17.821 19.000 0.029 0.000 0.818 77 A HN 0.602 nan 8.150 nan 0.000 0.443 78 A N -1.062 121.669 122.820 -0.150 0.000 1.933 78 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 78 A C 2.285 179.441 177.584 -0.713 0.000 1.175 78 A CA 2.248 54.098 52.037 -0.311 0.000 0.628 78 A CB -1.191 17.665 19.000 -0.240 0.000 0.814 78 A HN 0.426 nan 8.150 nan 0.000 0.444 79 T N -0.269 113.824 114.554 -0.767 0.000 2.708 79 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 79 T C 1.899 176.428 174.700 -0.286 0.000 1.037 79 T CA 1.617 63.321 62.100 -0.660 0.000 1.146 79 T CB -0.455 68.251 68.868 -0.269 0.000 0.865 79 T HN 0.165 nan 8.240 nan 0.000 0.435 80 V N 1.599 121.409 119.914 -0.173 0.000 2.287 80 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 80 V C 2.493 178.559 176.094 -0.046 0.000 1.053 80 V CA 1.582 63.839 62.300 -0.072 0.000 1.027 80 V CB -0.725 31.072 31.823 -0.043 0.000 0.646 80 V HN 0.433 nan 8.190 nan 0.000 0.447 81 L N -0.009 121.183 121.223 -0.052 0.000 2.083 81 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 81 L C 2.721 179.572 176.870 -0.031 0.000 1.083 81 L CA 1.840 56.667 54.840 -0.022 0.000 0.752 81 L CB -0.667 41.379 42.059 -0.022 0.000 0.899 81 L HN 0.419 nan 8.230 nan 0.000 0.433 82 S N -0.576 115.078 115.700 -0.078 0.000 2.382 82 S HA -0.221 4.249 4.470 -0.000 0.000 0.228 82 S C 1.963 176.584 174.600 0.035 0.000 1.027 82 S CA 1.340 59.549 58.200 0.016 0.000 0.991 82 S CB -0.061 63.169 63.200 0.050 0.000 0.823 82 S HN 0.466 nan 8.310 nan 0.000 0.469 83 Q N 0.278 120.084 119.800 0.009 0.000 2.083 83 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 83 Q C 2.551 178.565 176.000 0.023 0.000 0.969 83 Q CA 1.267 57.087 55.803 0.027 0.000 0.838 83 Q CB -0.388 28.364 28.738 0.022 0.000 0.900 83 Q HN 0.702 nan 8.270 nan 0.000 0.436 84 A N 1.428 124.257 122.820 0.015 0.000 2.019 84 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 84 A C 1.707 179.302 177.584 0.018 0.000 1.164 84 A CA 1.154 53.201 52.037 0.018 0.000 0.644 84 A CB -0.330 18.682 19.000 0.020 0.000 0.805 84 A HN 0.325 nan 8.150 nan 0.000 0.449 85 E N -0.750 119.462 120.200 0.020 0.000 2.267 85 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 85 E C 1.734 178.347 176.600 0.023 0.000 0.998 85 E CA 0.663 57.076 56.400 0.021 0.000 0.830 85 E CB 0.010 29.728 29.700 0.030 0.000 0.751 85 E HN 0.328 nan 8.360 nan 0.000 0.491 86 R N -0.660 119.856 120.500 0.026 0.000 2.282 86 R HA 0.206 4.546 4.340 -0.000 0.000 0.195 86 R C 0.658 176.970 176.300 0.021 0.000 0.909 86 R CA 0.199 56.314 56.100 0.025 0.000 1.039 86 R CB 0.398 30.717 30.300 0.031 0.000 1.015 86 R HN 0.121 nan 8.270 nan 0.000 0.513 87 M N 0.780 120.392 119.600 0.020 0.000 2.073 87 M HA 0.302 4.782 4.480 -0.000 0.000 0.218 87 M C -2.325 173.984 176.300 0.016 0.000 0.949 87 M CA -1.639 53.671 55.300 0.017 0.000 0.722 87 M CB 1.819 34.431 32.600 0.019 0.000 1.762 87 M HN -0.246 nan 8.290 nan 0.000 0.348 88 P HA -0.153 nan 4.420 nan 0.000 0.216 88 P C 1.136 178.444 177.300 0.013 0.000 1.154 88 P CA 1.986 65.093 63.100 0.012 0.000 0.865 88 P CB 0.033 31.738 31.700 0.009 0.000 0.789 89 A N -1.141 121.686 122.820 0.012 0.000 2.225 89 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 89 A C 1.990 179.582 177.584 0.014 0.000 1.164 89 A CA 0.822 52.867 52.037 0.012 0.000 0.710 89 A CB -1.564 17.442 19.000 0.010 0.000 0.780 89 A HN 0.158 nan 8.150 nan 0.000 0.473 90 L N -0.508 120.724 121.223 0.015 0.000 2.079 90 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 90 L C 2.107 178.987 176.870 0.017 0.000 1.081 90 L CA 1.722 56.572 54.840 0.016 0.000 0.752 90 L CB -0.375 41.694 42.059 0.017 0.000 0.896 90 L HN 0.430 nan 8.230 nan 0.000 0.433 91 L N -0.921 120.316 121.223 0.024 0.000 2.275 91 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 91 L C 1.575 178.459 176.870 0.024 0.000 1.119 91 L CA 0.768 55.629 54.840 0.036 0.000 0.790 91 L CB -0.539 41.555 42.059 0.058 0.000 0.919 91 L HN 0.274 nan 8.230 nan 0.000 0.443 92 D N -0.391 120.019 120.400 0.017 0.000 2.350 92 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 92 D C 0.994 177.296 176.300 0.003 0.000 1.031 92 D CA 0.117 54.123 54.000 0.010 0.000 0.861 92 D CB 0.169 40.976 40.800 0.010 0.000 0.926 92 D HN 0.151 nan 8.370 nan 0.000 0.520 93 R N 1.476 121.978 120.500 0.003 0.000 2.570 93 R HA 0.069 4.409 4.340 -0.000 0.000 0.277 93 R C -0.151 176.144 176.300 -0.007 0.000 1.039 93 R CA 0.066 56.166 56.100 0.001 0.000 1.065 93 R CB 0.523 30.826 30.300 0.004 0.000 0.964 93 R HN -0.141 nan 8.270 nan 0.000 0.428 94 R N 3.180 123.676 120.500 -0.006 0.000 2.265 94 R HA 0.295 4.635 4.340 -0.000 0.000 0.319 94 R C -0.913 175.382 176.300 -0.009 0.000 1.006 94 R CA -0.668 55.425 56.100 -0.012 0.000 0.880 94 R CB 1.810 32.106 30.300 -0.008 0.000 1.077 94 R HN 0.326 nan 8.270 nan 0.000 0.454 95 V N 5.609 125.513 119.914 -0.016 0.000 2.448 95 V HA 0.285 4.405 4.120 -0.000 0.000 0.295 95 V C -2.170 173.921 176.094 -0.005 0.000 1.025 95 V CA -2.508 59.787 62.300 -0.009 0.000 0.859 95 V CB 1.792 33.607 31.823 -0.015 0.000 0.988 95 V HN 0.635 nan 8.190 nan 0.000 0.431 96 P HA 0.125 nan 4.420 nan 0.000 0.268 96 P C -0.635 176.675 177.300 0.016 0.000 1.204 96 P CA 0.051 63.159 63.100 0.013 0.000 0.768 96 P CB 0.597 32.306 31.700 0.016 0.000 0.842 97 V N 4.067 123.996 119.914 0.026 0.000 2.328 97 V HA 0.545 4.665 4.120 -0.000 0.000 0.278 97 V C 0.924 177.038 176.094 0.034 0.000 1.021 97 V CA -0.158 62.161 62.300 0.033 0.000 0.838 97 V CB 0.879 32.734 31.823 0.053 0.000 0.999 97 V HN 0.706 nan 8.190 nan 0.000 0.447 98 G N 2.506 111.323 108.800 0.028 0.000 2.461 98 G HA2 0.450 4.410 3.960 -0.000 0.000 0.329 98 G HA3 0.450 4.410 3.960 -0.000 0.000 0.329 98 G C 0.511 175.425 174.900 0.023 0.000 1.170 98 G CA -0.284 44.830 45.100 0.024 0.000 0.935 98 G HN 0.532 nan 8.290 nan 0.000 0.492 99 E N 0.598 120.810 120.200 0.019 0.000 2.130 99 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 99 E C 2.704 179.315 176.600 0.017 0.000 0.998 99 E CA 1.420 57.830 56.400 0.017 0.000 0.806 99 E CB -0.309 29.399 29.700 0.013 0.000 0.738 99 E HN 0.490 nan 8.360 nan 0.000 0.459 100 A N 1.394 124.224 122.820 0.017 0.000 2.121 100 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 100 A C 1.580 179.176 177.584 0.021 0.000 1.154 100 A CA 1.331 53.378 52.037 0.016 0.000 0.679 100 A CB -0.120 18.889 19.000 0.014 0.000 0.795 100 A HN 0.075 nan 8.150 nan 0.000 0.458 101 D N -0.374 120.041 120.400 0.025 0.000 2.333 101 D HA 0.091 4.731 4.640 -0.000 0.000 0.208 101 D C 0.452 176.771 176.300 0.032 0.000 0.984 101 D CA 0.149 54.167 54.000 0.031 0.000 0.873 101 D CB -0.051 40.768 40.800 0.033 0.000 0.935 101 D HN 0.380 nan 8.370 nan 0.000 0.521 102 L N 1.648 122.888 121.223 0.029 0.000 2.455 102 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 102 L C 0.475 177.362 176.870 0.029 0.000 1.174 102 L CA 0.157 55.015 54.840 0.031 0.000 0.869 102 L CB 0.580 42.655 42.059 0.028 0.000 1.130 102 L HN -0.201 nan 8.230 nan 0.000 0.474 103 L N 1.457 122.701 121.223 0.034 0.000 2.260 103 L HA 0.333 4.673 4.340 -0.000 0.000 0.265 103 L C 1.248 178.141 176.870 0.039 0.000 1.015 103 L CA -0.345 54.510 54.840 0.024 0.000 0.826 103 L CB 1.774 43.844 42.059 0.019 0.000 1.373 103 L HN 0.604 nan 8.230 nan 0.000 0.450 104 S N -1.415 114.297 115.700 0.020 0.000 2.402 104 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 104 S C 0.684 175.421 174.600 0.228 0.000 1.021 104 S CA 0.808 59.055 58.200 0.078 0.000 0.974 104 S CB -0.280 62.938 63.200 0.029 0.000 0.800 104 S HN 0.532 nan 8.310 nan 0.000 0.484 105 H N 0.741 119.817 119.070 0.011 0.000 2.787 105 H HA 0.566 5.122 4.556 -0.000 0.000 0.275 105 H C -0.247 175.087 175.328 0.010 0.000 1.183 105 H CA -0.151 55.903 56.048 0.009 0.000 1.290 105 H CB 0.689 30.460 29.762 0.014 0.000 1.438 105 H HN 0.334 nan 8.280 nan 0.000 0.487 106 A N 4.826 127.715 122.820 0.115 0.000 3.415 106 A HA 0.184 4.504 4.320 -0.000 0.000 0.244 106 A C -2.030 175.578 177.584 0.040 0.000 0.988 106 A CA -0.865 51.211 52.037 0.066 0.000 0.991 106 A CB 0.433 19.468 19.000 0.059 0.000 1.240 106 A HN 0.423 nan 8.150 nan 0.000 0.541 107 P HA -0.094 nan 4.420 nan 0.000 0.220 107 P C 1.276 178.588 177.300 0.019 0.000 1.148 107 P CA 1.310 64.414 63.100 0.007 0.000 0.803 107 P CB 0.345 32.035 31.700 -0.015 0.000 0.782 108 V N 0.274 120.205 119.914 0.028 0.000 2.627 108 V HA -0.091 4.029 4.120 -0.000 0.000 0.239 108 V C 2.824 179.001 176.094 0.140 0.000 1.077 108 V CA 2.169 64.507 62.300 0.065 0.000 1.103 108 V CB -1.768 30.067 31.823 0.019 0.000 0.802 108 V HN 0.179 nan 8.190 nan 0.000 0.482 109 T N 1.049 115.656 114.554 0.088 0.000 2.881 109 T HA -0.266 4.084 4.350 -0.000 0.000 0.270 109 T C 1.879 176.646 174.700 0.113 0.000 1.068 109 T CA 1.665 63.832 62.100 0.111 0.000 1.131 109 T CB -0.598 68.298 68.868 0.046 0.000 0.871 109 T HN 0.639 nan 8.240 nan 0.000 0.479 110 R N 1.707 122.247 120.500 0.066 0.000 2.127 110 R HA -0.077 4.262 4.340 -0.000 0.000 0.238 110 R C 2.324 178.624 176.300 0.000 0.000 1.134 110 R CA 1.271 57.391 56.100 0.032 0.000 0.975 110 R CB -0.546 29.765 30.300 0.018 0.000 0.865 110 R HN 0.379 nan 8.270 nan 0.000 0.447 111 R N -0.121 120.365 120.500 -0.024 0.000 2.280 111 R HA 0.029 4.369 4.340 -0.000 0.000 0.207 111 R C 0.696 176.772 176.300 -0.373 0.000 1.043 111 R CA 0.832 56.809 56.100 -0.205 0.000 1.006 111 R CB 0.007 30.123 30.300 -0.307 0.000 0.885 111 R HN 0.516 nan 8.270 nan 0.000 0.467 112 H N -0.689 118.377 119.070 -0.007 0.000 2.581 112 H HA 0.306 4.862 4.556 -0.000 0.000 0.275 112 H C -0.088 175.238 175.328 -0.003 0.000 1.126 112 H CA -0.320 55.724 56.048 -0.006 0.000 1.097 112 H CB 0.629 30.385 29.762 -0.010 0.000 1.626 112 H HN 0.073 nan 8.280 nan 0.000 0.565 113 A N 0.584 123.439 122.820 0.059 0.000 2.488 113 A HA 0.437 4.757 4.320 -0.000 0.000 0.249 113 A C 1.489 179.092 177.584 0.030 0.000 1.083 113 A CA 0.819 52.882 52.037 0.043 0.000 0.768 113 A CB -0.172 18.842 19.000 0.024 0.000 1.017 113 A HN 0.592 nan 8.150 nan 0.000 0.496 114 G N 1.631 110.450 108.800 0.032 0.000 2.175 114 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 114 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 114 G C 0.241 175.159 174.900 0.031 0.000 0.982 114 G CA 0.861 45.976 45.100 0.024 0.000 0.641 114 G HN 1.322 nan 8.290 nan 0.000 0.527 115 K N -0.329 120.101 120.400 0.050 0.000 1.956 115 K HA 0.780 5.100 4.320 -0.000 0.000 0.245 115 K C -0.870 175.765 176.600 0.059 0.000 1.015 115 K CA -0.307 56.014 56.287 0.056 0.000 0.864 115 K CB 0.860 33.404 32.500 0.073 0.000 1.570 115 K HN 0.177 nan 8.250 nan 0.000 0.577 116 D N -0.614 119.818 120.400 0.054 0.000 2.533 116 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 116 D C -0.703 175.578 176.300 -0.031 0.000 1.056 116 D CA -0.711 53.299 54.000 0.016 0.000 1.054 116 D CB 1.326 42.130 40.800 0.005 0.000 1.400 116 D HN 0.520 nan 8.370 nan 0.000 0.533 117 M N -0.029 119.523 119.600 -0.080 0.000 2.550 117 M HA 0.384 4.864 4.480 -0.000 0.000 0.292 117 M C -0.549 175.689 176.300 -0.103 0.000 1.221 117 M CA -0.866 54.337 55.300 -0.163 0.000 0.873 117 M CB 2.685 35.136 32.600 -0.248 0.000 1.727 117 M HN 0.604 nan 8.290 nan 0.000 0.459 118 T N -1.086 113.409 114.554 -0.098 0.000 2.898 118 T HA 0.232 4.582 4.350 -0.000 0.000 0.301 118 T C 1.082 175.740 174.700 -0.070 0.000 1.049 118 T CA -0.824 61.240 62.100 -0.060 0.000 1.095 118 T CB 0.816 69.662 68.868 -0.036 0.000 0.976 118 T HN 0.419 nan 8.240 nan 0.000 0.539 119 V N 1.946 121.833 119.914 -0.045 0.000 2.324 119 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 119 V C 3.014 179.071 176.094 -0.063 0.000 1.060 119 V CA 2.298 64.567 62.300 -0.050 0.000 1.042 119 V CB -0.967 30.844 31.823 -0.020 0.000 0.650 119 V HN 0.957 nan 8.190 nan 0.000 0.450 120 R N -0.143 120.351 120.500 -0.010 0.000 2.081 120 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 120 R C 1.976 178.229 176.300 -0.078 0.000 1.131 120 R CA 2.067 58.195 56.100 0.046 0.000 0.960 120 R CB -0.287 30.089 30.300 0.127 0.000 0.856 120 R HN 0.516 nan 8.270 nan 0.000 0.436 121 D N 0.322 120.664 120.400 -0.098 0.000 2.183 121 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 121 D C 1.920 178.077 176.300 -0.238 0.000 0.969 121 D CA 0.749 54.655 54.000 -0.157 0.000 0.842 121 D CB -0.028 40.688 40.800 -0.141 0.000 0.957 121 D HN 0.259 nan 8.370 nan 0.000 0.484 122 L N 0.011 121.103 121.223 -0.219 0.000 2.093 122 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 122 L C 2.488 179.156 176.870 -0.337 0.000 1.085 122 L CA 0.696 55.399 54.840 -0.229 0.000 0.755 122 L CB -0.310 41.649 42.059 -0.166 0.000 0.904 122 L HN 0.125 nan 8.230 nan 0.000 0.435 123 C N -0.531 118.506 119.300 -0.440 0.000 2.436 123 C HA -0.187 4.272 4.460 -0.000 0.000 0.277 123 C C 3.032 177.401 174.990 -1.034 0.000 1.241 123 C CA 1.023 59.616 59.018 -0.709 0.000 1.721 123 C CB -0.896 26.307 27.740 -0.894 0.000 2.043 123 C HN 0.497 nan 8.230 nan 0.000 0.472 124 R N 1.123 120.900 120.500 -1.204 0.000 2.091 124 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 124 R C 2.201 178.176 176.300 -0.541 0.000 1.136 124 R CA 1.925 57.354 56.100 -1.118 0.000 0.959 124 R CB -0.462 29.445 30.300 -0.655 0.000 0.856 124 R HN 0.479 nan 8.270 nan 0.000 0.437 125 A N -0.357 122.236 122.820 -0.379 0.000 1.902 125 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 125 A C 2.251 179.707 177.584 -0.213 0.000 1.181 125 A CA 2.081 53.982 52.037 -0.228 0.000 0.623 125 A CB -1.021 17.876 19.000 -0.172 0.000 0.818 125 A HN 0.478 nan 8.150 nan 0.000 0.443 126 T N -0.794 113.599 114.554 -0.269 0.000 3.023 126 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 126 T C 1.647 176.213 174.700 -0.223 0.000 1.093 126 T CA 1.013 62.977 62.100 -0.226 0.000 1.129 126 T CB -0.340 68.373 68.868 -0.259 0.000 0.899 126 T HN 0.280 nan 8.240 nan 0.000 0.491 127 I N 1.383 121.794 120.570 -0.265 0.000 2.400 127 I HA 0.080 4.250 4.170 -0.000 0.000 0.248 127 I C 2.202 178.260 176.117 -0.098 0.000 1.109 127 I CA 1.145 62.344 61.300 -0.169 0.000 1.425 127 I CB -0.797 37.125 38.000 -0.131 0.000 1.094 127 I HN 0.418 nan 8.210 nan 0.000 0.425 128 I N -1.378 119.125 120.570 -0.111 0.000 3.860 128 I HA 0.091 4.261 4.170 -0.000 0.000 0.319 128 I C 0.975 177.065 176.117 -0.045 0.000 1.279 128 I CA 0.135 61.405 61.300 -0.050 0.000 1.220 128 I CB 0.016 37.999 38.000 -0.028 0.000 1.027 128 I HN 0.184 nan 8.210 nan 0.000 0.428 129 T N -1.698 112.819 114.554 -0.063 0.000 2.773 129 T HA 0.352 4.702 4.350 -0.000 0.000 0.278 129 T C 0.895 175.572 174.700 -0.039 0.000 1.011 129 T CA 0.055 62.127 62.100 -0.046 0.000 1.014 129 T CB 1.386 70.227 68.868 -0.045 0.000 1.293 129 T HN 0.171 nan 8.240 nan 0.000 0.554 130 S N -0.910 114.771 115.700 -0.032 0.000 2.607 130 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 130 S C 0.489 175.122 174.600 0.054 0.000 0.969 130 S CA -0.152 58.048 58.200 0.001 0.000 0.927 130 S CB -0.727 62.418 63.200 -0.091 0.000 0.772 130 S HN 0.739 nan 8.310 nan 0.000 0.533 131 D N 2.535 122.942 120.400 0.012 0.000 2.455 131 D HA 0.042 4.682 4.640 -0.000 0.000 0.265 131 D C 0.290 176.610 176.300 0.033 0.000 1.284 131 D CA 0.223 54.238 54.000 0.024 0.000 0.944 131 D CB 0.238 41.025 40.800 -0.022 0.000 1.121 131 D HN 0.231 nan 8.370 nan 0.000 0.525 132 N N 1.720 120.471 118.700 0.084 0.000 2.368 132 N HA -0.072 4.668 4.740 -0.000 0.000 0.176 132 N C 1.597 177.147 175.510 0.067 0.000 1.021 132 N CA 0.465 53.566 53.050 0.086 0.000 0.888 132 N CB 0.061 38.604 38.487 0.093 0.000 0.995 132 N HN 0.343 nan 8.380 nan 0.000 0.437 133 T N 1.106 115.691 114.554 0.053 0.000 2.720 133 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 133 T C 1.927 176.638 174.700 0.019 0.000 1.037 133 T CA 1.406 63.532 62.100 0.043 0.000 1.144 133 T CB -0.266 68.625 68.868 0.038 0.000 0.864 133 T HN 0.308 nan 8.240 nan 0.000 0.444 134 A N 1.344 124.155 122.820 -0.015 0.000 1.908 134 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 134 A C 2.619 180.151 177.584 -0.087 0.000 1.181 134 A CA 1.983 53.982 52.037 -0.064 0.000 0.627 134 A CB -1.067 17.868 19.000 -0.108 0.000 0.818 134 A HN 0.525 nan 8.150 nan 0.000 0.445 135 A N -0.027 122.744 122.820 -0.081 0.000 1.898 135 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 135 A C 1.932 179.471 177.584 -0.075 0.000 1.181 135 A CA 1.786 53.731 52.037 -0.153 0.000 0.620 135 A CB -0.597 18.349 19.000 -0.090 0.000 0.819 135 A HN 0.521 nan 8.150 nan 0.000 0.442 136 N N 0.156 118.926 118.700 0.116 0.000 2.166 136 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 136 N C 1.597 177.211 175.510 0.172 0.000 1.019 136 N CA 1.176 54.380 53.050 0.257 0.000 0.856 136 N CB -0.462 38.142 38.487 0.194 0.000 0.993 136 N HN 0.519 nan 8.380 nan 0.000 0.426 137 L N 0.227 121.492 121.223 0.070 0.000 2.093 137 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 137 L C 2.086 178.976 176.870 0.033 0.000 1.085 137 L CA 0.719 55.585 54.840 0.043 0.000 0.755 137 L CB -0.355 41.707 42.059 0.005 0.000 0.904 137 L HN 0.141 nan 8.230 nan 0.000 0.435 138 L N -1.671 119.539 121.223 -0.023 0.000 2.093 138 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 138 L C 2.548 179.439 176.870 0.035 0.000 1.085 138 L CA 0.961 55.768 54.840 -0.054 0.000 0.755 138 L CB -0.486 41.471 42.059 -0.169 0.000 0.904 138 L HN 0.102 nan 8.230 nan 0.000 0.435 139 F N 0.766 120.745 119.950 0.048 0.000 2.120 139 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 139 F C 2.489 178.309 175.800 0.035 0.000 1.095 139 F CA 1.405 59.440 58.000 0.058 0.000 1.249 139 F CB -1.353 37.687 39.000 0.067 0.000 0.995 139 F HN 0.034 nan 8.300 nan 0.000 0.480 140 G N -0.579 108.355 108.800 0.224 0.000 2.422 140 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 140 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 140 G C 1.847 176.802 174.900 0.092 0.000 1.146 140 G CA 1.137 46.311 45.100 0.124 0.000 0.769 140 G HN 0.288 nan 8.290 nan 0.000 0.547 141 V N 0.918 120.879 119.914 0.079 0.000 2.358 141 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 141 V C 2.998 179.129 176.094 0.061 0.000 1.047 141 V CA 1.801 64.132 62.300 0.052 0.000 1.035 141 V CB -0.029 31.810 31.823 0.026 0.000 0.658 141 V HN 0.420 nan 8.190 nan 0.000 0.452 142 V N -2.060 117.907 119.914 0.088 0.000 3.506 142 V HA 0.571 4.691 4.120 -0.000 0.000 0.263 142 V C 1.417 177.574 176.094 0.105 0.000 1.203 142 V CA 0.953 63.306 62.300 0.089 0.000 1.133 142 V CB -0.135 31.743 31.823 0.092 0.000 0.802 142 V HN 0.733 nan 8.190 nan 0.000 0.459 143 G N -1.152 107.717 108.800 0.114 0.000 2.135 143 G HA2 0.316 4.275 3.960 -0.000 0.000 0.183 143 G HA3 0.316 4.275 3.960 -0.000 0.000 0.183 143 G C 1.017 175.974 174.900 0.095 0.000 1.004 143 G CA 0.030 45.185 45.100 0.091 0.000 0.677 143 G HN 2.212 nan 8.290 nan 0.000 0.512 144 G N -0.846 108.051 108.800 0.161 0.000 2.725 144 G HA2 0.101 4.061 3.960 -0.000 0.000 0.220 144 G HA3 0.101 4.061 3.960 -0.000 0.000 0.220 144 G C -0.836 174.107 174.900 0.073 0.000 1.357 144 G CA 0.249 45.378 45.100 0.048 0.000 0.866 144 G HN 0.590 nan 8.290 nan 0.000 0.548 145 P HA -0.042 nan 4.420 nan 0.000 0.216 145 P C -1.167 176.163 177.300 0.050 0.000 1.154 145 P CA 2.643 65.676 63.100 -0.111 0.000 0.865 145 P CB -0.491 31.006 31.700 -0.337 0.000 0.789 146 P HA -0.142 nan 4.420 nan 0.000 0.218 146 P C 1.361 178.721 177.300 0.099 0.000 1.148 146 P CA 1.889 65.016 63.100 0.045 0.000 0.822 146 P CB -0.615 31.096 31.700 0.018 0.000 0.784 147 A N -0.811 122.088 122.820 0.131 0.000 1.968 147 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 147 A C 2.252 179.967 177.584 0.218 0.000 1.169 147 A CA 1.393 53.526 52.037 0.159 0.000 0.638 147 A CB -1.535 17.556 19.000 0.153 0.000 0.812 147 A HN 0.026 nan 8.150 nan 0.000 0.446 148 V N -0.436 119.636 119.914 0.262 0.000 2.358 148 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 148 V C 2.703 178.978 176.094 0.301 0.000 1.047 148 V CA 2.409 64.897 62.300 0.313 0.000 1.035 148 V CB -1.196 30.866 31.823 0.399 0.000 0.658 148 V HN 0.566 nan 8.190 nan 0.000 0.452 149 T N 0.437 115.118 114.554 0.212 0.000 2.746 149 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 149 T C 2.076 176.853 174.700 0.127 0.000 1.039 149 T CA 1.584 63.774 62.100 0.149 0.000 1.142 149 T CB -0.387 68.538 68.868 0.095 0.000 0.866 149 T HN 0.560 nan 8.240 nan 0.000 0.444 150 A N 1.133 124.034 122.820 0.135 0.000 1.902 150 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 150 A C 2.008 179.666 177.584 0.123 0.000 1.181 150 A CA 1.445 53.548 52.037 0.109 0.000 0.623 150 A CB -0.972 18.092 19.000 0.107 0.000 0.818 150 A HN 0.518 nan 8.150 nan 0.000 0.443 151 F N 0.593 120.582 119.950 0.065 0.000 2.134 151 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 151 F C 1.823 177.657 175.800 0.057 0.000 1.097 151 F CA 1.677 59.714 58.000 0.062 0.000 1.264 151 F CB -0.327 38.718 39.000 0.074 0.000 1.001 151 F HN 0.144 nan 8.300 nan 0.000 0.479 152 L N 0.002 121.211 121.223 -0.023 0.000 2.017 152 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 152 L C 2.768 179.549 176.870 -0.148 0.000 1.073 152 L CA 1.093 55.870 54.840 -0.104 0.000 0.745 152 L CB -0.641 41.469 42.059 0.084 0.000 0.894 152 L HN 0.025 nan 8.230 nan 0.000 0.432 153 R N 0.114 120.571 120.500 -0.071 0.000 2.081 153 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 153 R C 2.288 178.524 176.300 -0.106 0.000 1.131 153 R CA 1.489 57.550 56.100 -0.064 0.000 0.960 153 R CB -1.139 29.147 30.300 -0.022 0.000 0.856 153 R HN 0.364 nan 8.270 nan 0.000 0.436 154 A N 1.265 124.002 122.820 -0.137 0.000 1.972 154 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 154 A C 2.250 179.709 177.584 -0.208 0.000 1.169 154 A CA 1.981 53.932 52.037 -0.143 0.000 0.635 154 A CB -0.522 18.411 19.000 -0.113 0.000 0.810 154 A HN 0.467 nan 8.150 nan 0.000 0.446 155 S N -1.981 113.505 115.700 -0.356 0.000 2.515 155 S HA 0.329 4.798 4.470 -0.000 0.000 0.231 155 S C 1.415 175.912 174.600 -0.172 0.000 0.987 155 S CA 1.275 59.278 58.200 -0.329 0.000 0.936 155 S CB -0.220 62.666 63.200 -0.524 0.000 0.766 155 S HN 1.927 nan 8.310 nan 0.000 0.528 156 G N 0.525 109.244 108.800 -0.134 0.000 2.184 156 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 156 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 156 G C -0.397 174.467 174.900 -0.060 0.000 0.995 156 G CA -0.006 45.047 45.100 -0.080 0.000 0.651 156 G HN 0.598 nan 8.290 nan 0.000 0.511 157 D N 1.435 121.795 120.400 -0.067 0.000 2.313 157 D HA 0.506 5.146 4.640 -0.000 0.000 0.239 157 D C 1.712 177.999 176.300 -0.022 0.000 1.142 157 D CA 0.541 54.521 54.000 -0.034 0.000 0.847 157 D CB 1.068 41.855 40.800 -0.021 0.000 1.082 157 D HN 0.237 nan 8.370 nan 0.000 0.480 158 T N 0.146 114.691 114.554 -0.015 0.000 3.086 158 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 158 T C 1.405 176.104 174.700 -0.001 0.000 1.074 158 T CA 0.028 62.122 62.100 -0.009 0.000 0.988 158 T CB 0.354 69.215 68.868 -0.011 0.000 0.988 158 T HN 0.170 nan 8.240 nan 0.000 0.530 159 V N 0.652 120.567 119.914 0.002 0.000 2.743 159 V HA 0.196 4.316 4.120 -0.000 0.000 0.237 159 V C 1.234 177.337 176.094 0.016 0.000 1.113 159 V CA 0.208 62.511 62.300 0.004 0.000 1.141 159 V CB -0.103 31.718 31.823 -0.002 0.000 0.873 159 V HN 0.374 nan 8.190 nan 0.000 0.486 160 S N 2.489 118.205 115.700 0.026 0.000 2.560 160 S HA 0.368 4.838 4.470 -0.000 0.000 0.284 160 S C 0.026 174.664 174.600 0.064 0.000 1.327 160 S CA -0.022 58.208 58.200 0.051 0.000 1.055 160 S CB 0.031 63.278 63.200 0.078 0.000 0.868 160 S HN 0.660 nan 8.310 nan 0.000 0.506 161 R N 0.061 120.605 120.500 0.073 0.000 2.535 161 R HA 0.597 4.936 4.340 -0.000 0.000 0.274 161 R C -1.331 175.008 176.300 0.066 0.000 1.090 161 R CA -0.620 55.520 56.100 0.067 0.000 0.930 161 R CB 1.317 31.639 30.300 0.037 0.000 1.223 161 R HN 0.442 nan 8.270 nan 0.000 0.441 162 S N 0.952 116.698 115.700 0.076 0.000 2.442 162 S HA 0.298 4.768 4.470 -0.000 0.000 0.297 162 S C -0.471 174.109 174.600 -0.033 0.000 1.131 162 S CA -0.506 57.710 58.200 0.026 0.000 1.092 162 S CB 1.052 64.349 63.200 0.160 0.000 0.998 162 S HN 0.747 nan 8.310 nan 0.000 0.478 163 D N 3.226 123.562 120.400 -0.107 0.000 2.434 163 D HA 0.189 4.829 4.640 -0.000 0.000 0.288 163 D C 0.309 176.495 176.300 -0.190 0.000 1.083 163 D CA 0.154 54.083 54.000 -0.118 0.000 0.903 163 D CB 0.630 41.386 40.800 -0.074 0.000 1.476 163 D HN 0.447 nan 8.370 nan 0.000 0.502 164 R N 0.384 120.748 120.500 -0.226 0.000 2.892 164 R HA 0.605 4.945 4.340 -0.000 0.000 0.265 164 R C -0.188 175.905 176.300 -0.346 0.000 1.025 164 R CA -0.676 55.280 56.100 -0.240 0.000 0.982 164 R CB 2.224 32.442 30.300 -0.136 0.000 1.185 164 R HN -0.156 nan 8.270 nan 0.000 0.484 165 L N 0.933 121.987 121.223 -0.280 0.000 2.479 165 L HA 0.255 4.595 4.340 -0.000 0.000 0.249 165 L C 0.522 177.414 176.870 0.038 0.000 1.178 165 L CA -0.593 54.147 54.840 -0.168 0.000 0.811 165 L CB 0.434 42.425 42.059 -0.115 0.000 1.187 165 L HN 0.353 nan 8.230 nan 0.000 0.480 166 E N 1.701 122.010 120.200 0.182 0.000 2.366 166 E HA 0.125 4.475 4.350 -0.000 0.000 0.266 166 E C -1.800 174.839 176.600 0.065 0.000 1.051 166 E CA -1.459 55.025 56.400 0.139 0.000 0.884 166 E CB 1.040 30.849 29.700 0.181 0.000 1.006 166 E HN 0.330 nan 8.360 nan 0.000 0.417 167 P HA 0.091 nan 4.420 nan 0.000 0.261 167 P C 0.220 177.530 177.300 0.016 0.000 1.268 167 P CA 0.282 63.395 63.100 0.020 0.000 0.833 167 P CB 0.557 32.239 31.700 -0.030 0.000 1.231 168 E N 1.102 121.304 120.200 0.003 0.000 2.209 168 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 168 E C 1.862 178.462 176.600 -0.001 0.000 0.993 168 E CA 1.115 57.511 56.400 -0.006 0.000 0.819 168 E CB -1.279 28.407 29.700 -0.023 0.000 0.745 168 E HN 0.317 nan 8.360 nan 0.000 0.477 169 L N -0.456 120.761 121.223 -0.011 0.000 2.265 169 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 169 L C 1.300 178.186 176.870 0.027 0.000 1.117 169 L CA 1.591 56.410 54.840 -0.033 0.000 0.782 169 L CB -0.480 41.503 42.059 -0.126 0.000 0.914 169 L HN -0.029 nan 8.230 nan 0.000 0.441 170 N N 0.063 118.800 118.700 0.062 0.000 2.515 170 N HA 0.012 4.752 4.740 -0.000 0.000 0.185 170 N C 0.301 175.885 175.510 0.122 0.000 1.109 170 N CA 0.497 53.610 53.050 0.105 0.000 0.903 170 N CB -0.070 38.478 38.487 0.101 0.000 0.969 170 N HN 0.459 nan 8.380 nan 0.000 0.450 171 S N 0.743 116.503 115.700 0.100 0.000 2.580 171 S HA 0.333 4.803 4.470 -0.000 0.000 0.274 171 S C -0.398 174.323 174.600 0.201 0.000 1.329 171 S CA -0.331 57.940 58.200 0.119 0.000 1.036 171 S CB 0.943 64.177 63.200 0.057 0.000 0.919 171 S HN 0.219 nan 8.310 nan 0.000 0.515 172 F N 0.744 120.710 119.950 0.026 0.000 2.591 172 F HA 0.675 5.202 4.527 -0.000 0.000 0.309 172 F C -0.918 174.886 175.800 0.006 0.000 1.098 172 F CA -0.702 57.311 58.000 0.020 0.000 0.937 172 F CB 1.196 40.222 39.000 0.044 0.000 1.250 172 F HN 0.678 nan 8.300 nan 0.000 0.447 173 A N 5.299 127.530 122.820 -0.981 0.000 2.455 173 A HA 0.522 4.842 4.320 -0.000 0.000 0.300 173 A C -1.289 175.593 177.584 -1.169 0.000 1.040 173 A CA -0.981 50.576 52.037 -0.800 0.000 0.697 173 A CB 1.404 20.186 19.000 -0.364 0.000 1.265 173 A HN 0.836 nan 8.150 nan 0.000 0.407 174 K N 0.932 120.889 120.400 -0.738 0.000 2.484 174 K HA 0.353 4.673 4.320 -0.000 0.000 0.280 174 K C 1.233 177.652 176.600 -0.302 0.000 1.013 174 K CA 1.646 57.680 56.287 -0.422 0.000 1.029 174 K CB 0.081 32.496 32.500 -0.141 0.000 0.902 174 K HN 1.967 nan 8.250 nan 0.000 0.481 175 G N 2.969 111.639 108.800 -0.217 0.000 2.199 175 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 175 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 175 G C -0.346 174.464 174.900 -0.150 0.000 0.982 175 G CA 0.345 45.358 45.100 -0.146 0.000 0.632 175 G HN 0.754 nan 8.290 nan 0.000 0.529 176 D N 0.666 120.930 120.400 -0.227 0.000 2.461 176 D HA 0.492 5.132 4.640 -0.000 0.000 0.240 176 D C -0.725 175.509 176.300 -0.110 0.000 1.094 176 D CA -1.920 51.978 54.000 -0.170 0.000 0.868 176 D CB 1.602 42.277 40.800 -0.209 0.000 1.062 176 D HN 0.144 nan 8.370 nan 0.000 0.530 177 P HA 0.015 nan 4.420 nan 0.000 0.245 177 P C 0.082 177.404 177.300 0.037 0.000 1.212 177 P CA -0.103 63.008 63.100 0.019 0.000 0.774 177 P CB 0.306 32.007 31.700 0.002 0.000 0.999 178 R N 1.856 122.363 120.500 0.013 0.000 2.538 178 R HA 0.004 4.344 4.340 -0.000 0.000 0.282 178 R C 0.374 176.703 176.300 0.048 0.000 1.009 178 R CA 0.276 56.383 56.100 0.012 0.000 1.063 178 R CB -0.407 29.884 30.300 -0.017 0.000 0.945 178 R HN 0.151 nan 8.270 nan 0.000 0.414 179 D N 0.304 120.718 120.400 0.024 0.000 2.772 179 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 179 D C -0.069 176.283 176.300 0.087 0.000 1.143 179 D CA 1.707 55.723 54.000 0.027 0.000 0.700 179 D CB -1.071 39.720 40.800 -0.014 0.000 1.076 179 D HN 0.736 nan 8.370 nan 0.000 0.430 180 T N -3.681 110.925 114.554 0.086 0.000 2.949 180 T HA 0.713 5.063 4.350 -0.000 0.000 0.287 180 T C 0.193 174.908 174.700 0.025 0.000 1.034 180 T CA -0.413 61.731 62.100 0.074 0.000 1.018 180 T CB 3.348 72.282 68.868 0.109 0.000 1.135 180 T HN 0.056 nan 8.240 nan 0.000 0.532 181 T N -0.266 114.254 114.554 -0.056 0.000 2.681 181 T HA 0.734 5.084 4.350 -0.000 0.000 0.296 181 T C -0.975 173.639 174.700 -0.144 0.000 1.157 181 T CA -0.263 61.782 62.100 -0.092 0.000 1.025 181 T CB 1.383 70.184 68.868 -0.110 0.000 1.441 181 T HN 1.212 nan 8.240 nan 0.000 0.504 182 T N -0.148 114.333 114.554 -0.121 0.000 2.932 182 T HA 0.608 4.958 4.350 -0.000 0.000 0.289 182 T C -2.216 172.397 174.700 -0.144 0.000 1.039 182 T CA -1.789 60.263 62.100 -0.081 0.000 1.024 182 T CB 1.391 70.254 68.868 -0.009 0.000 1.090 182 T HN 0.286 nan 8.240 nan 0.000 0.496 183 P HA -0.036 nan 4.420 nan 0.000 0.215 183 P C 1.587 178.884 177.300 -0.005 0.000 1.153 183 P CA 1.546 64.625 63.100 -0.036 0.000 0.853 183 P CB -0.223 31.453 31.700 -0.041 0.000 0.788 184 A N -0.213 122.602 122.820 -0.008 0.000 1.897 184 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 184 A C 2.319 179.900 177.584 -0.005 0.000 1.181 184 A CA 1.847 53.883 52.037 -0.003 0.000 0.620 184 A CB -1.538 17.462 19.000 -0.000 0.000 0.821 184 A HN 0.180 nan 8.150 nan 0.000 0.443 185 A N -0.947 121.868 122.820 -0.009 0.000 1.902 185 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 185 A C 2.162 179.751 177.584 0.008 0.000 1.181 185 A CA 2.202 54.236 52.037 -0.005 0.000 0.623 185 A CB -0.473 18.522 19.000 -0.008 0.000 0.818 185 A HN 0.520 nan 8.150 nan 0.000 0.443 186 M N 0.198 119.807 119.600 0.015 0.000 2.229 186 M HA 0.046 4.526 4.480 -0.000 0.000 0.264 186 M C 2.076 178.404 176.300 0.046 0.000 1.063 186 M CA 1.436 56.770 55.300 0.057 0.000 1.114 186 M CB -0.661 32.011 32.600 0.120 0.000 1.387 186 M HN 0.372 nan 8.290 nan 0.000 0.420 187 A N -0.276 122.559 122.820 0.026 0.000 1.902 187 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 187 A C 2.375 179.951 177.584 -0.014 0.000 1.181 187 A CA 1.984 54.021 52.037 -0.000 0.000 0.623 187 A CB -1.416 17.580 19.000 -0.008 0.000 0.818 187 A HN 0.607 nan 8.150 nan 0.000 0.443 188 A N -1.128 121.685 122.820 -0.011 0.000 1.902 188 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 188 A C 2.310 179.887 177.584 -0.012 0.000 1.181 188 A CA 2.334 54.359 52.037 -0.019 0.000 0.623 188 A CB -1.269 17.720 19.000 -0.018 0.000 0.818 188 A HN 0.420 nan 8.150 nan 0.000 0.443 189 T N 0.291 114.849 114.554 0.006 0.000 2.777 189 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 189 T C 1.797 176.519 174.700 0.038 0.000 1.040 189 T CA 1.336 63.450 62.100 0.023 0.000 1.141 189 T CB -0.344 68.552 68.868 0.046 0.000 0.868 189 T HN 0.357 nan 8.240 nan 0.000 0.444 190 L N 0.803 122.043 121.223 0.028 0.000 2.083 190 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 190 L C 2.885 179.749 176.870 -0.010 0.000 1.083 190 L CA 1.446 56.297 54.840 0.018 0.000 0.752 190 L CB -0.502 41.550 42.059 -0.011 0.000 0.899 190 L HN 0.358 nan 8.230 nan 0.000 0.433 191 Q N 0.230 120.010 119.800 -0.034 0.000 2.020 191 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 191 Q C 2.360 178.350 176.000 -0.016 0.000 0.982 191 Q CA 1.640 57.412 55.803 -0.050 0.000 0.838 191 Q CB 0.016 28.713 28.738 -0.068 0.000 0.899 191 Q HN 0.372 nan 8.270 nan 0.000 0.423 192 R N -0.529 119.968 120.500 -0.006 0.000 2.096 192 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 192 R C 2.246 178.568 176.300 0.037 0.000 1.127 192 R CA 1.489 57.591 56.100 0.003 0.000 0.968 192 R CB -0.046 30.246 30.300 -0.013 0.000 0.861 192 R HN 0.213 nan 8.270 nan 0.000 0.440 193 V N -0.247 119.707 119.914 0.067 0.000 2.500 193 V HA -0.077 4.043 4.120 -0.000 0.000 0.243 193 V C 2.008 178.169 176.094 0.113 0.000 1.039 193 V CA 1.035 63.410 62.300 0.127 0.000 1.053 193 V CB 0.310 32.255 31.823 0.203 0.000 0.695 193 V HN 0.055 nan 8.190 nan 0.000 0.463 194 V N -0.667 119.302 119.914 0.093 0.000 3.174 194 V HA 0.115 4.235 4.120 -0.000 0.000 0.254 194 V C 1.741 177.920 176.094 0.141 0.000 1.120 194 V CA 1.148 63.520 62.300 0.120 0.000 1.114 194 V CB 0.131 32.023 31.823 0.116 0.000 0.756 194 V HN 0.393 nan 8.190 nan 0.000 0.467 195 L N -1.151 120.120 121.223 0.080 0.000 2.685 195 L HA 0.444 4.784 4.340 -0.000 0.000 0.235 195 L C 1.627 178.533 176.870 0.061 0.000 1.070 195 L CA 0.629 55.519 54.840 0.084 0.000 0.888 195 L CB -0.052 42.009 42.059 0.003 0.000 1.203 195 L HN 0.392 nan 8.230 nan 0.000 0.499 196 G N -0.069 108.756 108.800 0.041 0.000 2.630 196 G HA2 0.198 4.158 3.960 -0.000 0.000 0.223 196 G HA3 0.198 4.158 3.960 -0.000 0.000 0.223 196 G C -0.040 174.882 174.900 0.037 0.000 1.434 196 G CA -0.132 44.985 45.100 0.029 0.000 1.057 196 G HN 0.096 nan 8.290 nan 0.000 0.570 197 E N -0.958 119.258 120.200 0.026 0.000 2.499 197 E HA 0.238 4.588 4.350 -0.000 0.000 0.199 197 E C 1.993 178.613 176.600 0.035 0.000 1.016 197 E CA -0.276 56.140 56.400 0.028 0.000 0.933 197 E CB 1.016 30.726 29.700 0.016 0.000 1.050 197 E HN 0.141 nan 8.360 nan 0.000 0.462 198 V N 0.427 120.368 119.914 0.045 0.000 2.295 198 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 198 V C 1.068 177.228 176.094 0.111 0.000 1.049 198 V CA 1.366 63.701 62.300 0.058 0.000 1.024 198 V CB -0.272 31.585 31.823 0.057 0.000 0.648 198 V HN 0.280 nan 8.190 nan 0.000 0.447 199 L N -0.446 120.849 121.223 0.121 0.000 2.375 199 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 199 L C 0.267 177.172 176.870 0.058 0.000 1.058 199 L CA -0.510 54.394 54.840 0.107 0.000 0.803 199 L CB 0.866 42.983 42.059 0.097 0.000 1.212 199 L HN 0.188 nan 8.230 nan 0.000 0.451 200 Q N 1.400 121.225 119.800 0.041 0.000 2.432 200 Q HA 0.028 4.368 4.340 -0.000 0.000 0.264 200 Q C -1.597 174.407 176.000 0.007 0.000 1.035 200 Q CA -1.312 54.503 55.803 0.020 0.000 0.908 200 Q CB 0.455 29.201 28.738 0.013 0.000 1.280 200 Q HN 0.322 nan 8.270 nan 0.000 0.455 201 P HA -0.277 nan 4.420 nan 0.000 0.216 201 P C 0.682 177.962 177.300 -0.033 0.000 1.157 201 P CA 2.003 65.098 63.100 -0.009 0.000 0.880 201 P CB 0.074 31.769 31.700 -0.009 0.000 0.791 202 A N -1.018 121.778 122.820 -0.041 0.000 1.972 202 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 202 A C 2.332 179.856 177.584 -0.100 0.000 1.169 202 A CA 2.096 54.092 52.037 -0.069 0.000 0.635 202 A CB -1.440 17.526 19.000 -0.057 0.000 0.810 202 A HN 0.137 nan 8.150 nan 0.000 0.446 203 S N -0.856 114.800 115.700 -0.074 0.000 2.355 203 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 203 S C 2.087 176.621 174.600 -0.111 0.000 1.031 203 S CA 1.223 59.366 58.200 -0.094 0.000 0.993 203 S CB -0.338 62.839 63.200 -0.038 0.000 0.859 203 S HN 0.701 nan 8.310 nan 0.000 0.453 204 R N 1.271 121.740 120.500 -0.050 0.000 2.083 204 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 204 R C 2.279 178.541 176.300 -0.064 0.000 1.137 204 R CA 1.709 57.797 56.100 -0.020 0.000 0.951 204 R CB -0.275 30.040 30.300 0.026 0.000 0.851 204 R HN 0.463 nan 8.270 nan 0.000 0.434 205 Q N -0.297 119.444 119.800 -0.098 0.000 2.119 205 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 205 Q C 2.130 177.976 176.000 -0.257 0.000 0.972 205 Q CA 1.625 57.342 55.803 -0.144 0.000 0.847 205 Q CB -0.037 28.622 28.738 -0.133 0.000 0.903 205 Q HN 0.322 nan 8.270 nan 0.000 0.433 206 Q N 0.945 120.535 119.800 -0.350 0.000 2.084 206 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 206 Q C 1.838 177.295 176.000 -0.904 0.000 0.978 206 Q CA 1.157 56.562 55.803 -0.662 0.000 0.844 206 Q CB -0.259 28.047 28.738 -0.720 0.000 0.898 206 Q HN 0.339 nan 8.270 nan 0.000 0.426 207 L N 0.099 121.001 121.223 -0.534 0.000 2.056 207 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 207 L C 2.104 178.947 176.870 -0.045 0.000 1.078 207 L CA 2.197 56.902 54.840 -0.226 0.000 0.749 207 L CB -1.170 40.875 42.059 -0.023 0.000 0.901 207 L HN 0.250 nan 8.230 nan 0.000 0.433 208 A N -0.705 122.094 122.820 -0.034 0.000 1.908 208 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 208 A C 1.986 179.559 177.584 -0.019 0.000 1.181 208 A CA 2.010 54.097 52.037 0.083 0.000 0.627 208 A CB -0.878 18.154 19.000 0.054 0.000 0.818 208 A HN 0.536 nan 8.150 nan 0.000 0.445 209 D N -1.187 119.114 120.400 -0.164 0.000 2.117 209 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 209 D C 1.734 178.050 176.300 0.027 0.000 0.982 209 D CA 0.856 54.772 54.000 -0.141 0.000 0.828 209 D CB -0.324 40.337 40.800 -0.233 0.000 0.967 209 D HN 0.657 nan 8.370 nan 0.000 0.464 210 W N 1.092 122.385 121.300 -0.011 0.000 2.358 210 W HA -0.024 4.636 4.660 -0.000 0.000 0.303 210 W C 2.288 178.811 176.519 0.007 0.000 1.208 210 W CA 0.303 57.641 57.345 -0.012 0.000 1.274 210 W CB -1.180 28.265 29.460 -0.025 0.000 1.138 210 W HN 0.064 nan 8.180 nan 0.000 0.515 211 L N -0.435 120.945 121.223 0.261 0.000 2.083 211 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 211 L C 2.313 179.286 176.870 0.171 0.000 1.083 211 L CA 1.092 56.049 54.840 0.196 0.000 0.752 211 L CB -0.888 41.299 42.059 0.214 0.000 0.899 211 L HN -0.152 nan 8.230 nan 0.000 0.433 212 I N -0.123 120.539 120.570 0.155 0.000 2.361 212 I HA -0.267 3.902 4.170 -0.000 0.000 0.251 212 I C 1.307 177.478 176.117 0.089 0.000 1.133 212 I CA 1.122 62.489 61.300 0.113 0.000 1.413 212 I CB -0.239 37.768 38.000 0.011 0.000 1.073 212 I HN 0.232 nan 8.210 nan 0.000 0.424 213 D N 0.512 120.971 120.400 0.099 0.000 2.328 213 D HA -0.012 4.628 4.640 -0.000 0.000 0.226 213 D C 0.441 176.784 176.300 0.071 0.000 1.066 213 D CA 0.125 54.176 54.000 0.084 0.000 0.861 213 D CB -0.648 40.220 40.800 0.113 0.000 0.912 213 D HN 0.195 nan 8.370 nan 0.000 0.521 214 N N 1.234 119.977 118.700 0.072 0.000 2.412 214 N HA -0.095 4.645 4.740 -0.000 0.000 0.254 214 N C 0.624 176.151 175.510 0.028 0.000 1.232 214 N CA 0.659 53.736 53.050 0.044 0.000 0.880 214 N CB 0.612 39.124 38.487 0.042 0.000 1.076 214 N HN 0.013 nan 8.380 nan 0.000 0.458 215 E N 0.383 120.590 120.200 0.012 0.000 2.498 215 E HA 0.003 4.353 4.350 -0.000 0.000 0.203 215 E C 0.589 177.189 176.600 0.001 0.000 1.013 215 E CA 0.365 56.769 56.400 0.007 0.000 0.927 215 E CB 0.325 30.026 29.700 0.001 0.000 1.012 215 E HN 0.822 nan 8.360 nan 0.000 0.482 216 T N -2.854 111.699 114.554 -0.002 0.000 3.086 216 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 216 T C 1.480 176.177 174.700 -0.005 0.000 1.074 216 T CA 0.310 62.408 62.100 -0.003 0.000 0.988 216 T CB 0.600 69.466 68.868 -0.003 0.000 0.988 216 T HN 0.080 nan 8.240 nan 0.000 0.530 217 G N 0.568 109.364 108.800 -0.007 0.000 3.575 217 G HA2 0.224 4.184 3.960 -0.000 0.000 0.273 217 G HA3 0.224 4.184 3.960 -0.000 0.000 0.273 217 G C 0.519 175.409 174.900 -0.016 0.000 1.053 217 G CA -0.284 44.805 45.100 -0.019 0.000 0.803 217 G HN 0.276 nan 8.290 nan 0.000 0.528 218 D N 1.430 121.826 120.400 -0.007 0.000 2.218 218 D HA -0.052 4.588 4.640 -0.000 0.000 0.204 218 D C 2.400 178.693 176.300 -0.012 0.000 0.976 218 D CA 1.180 55.178 54.000 -0.003 0.000 0.853 218 D CB 0.175 40.976 40.800 0.002 0.000 0.939 218 D HN 0.363 nan 8.370 nan 0.000 0.481 219 A N -0.721 122.084 122.820 -0.025 0.000 2.308 219 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 219 A C 1.520 179.072 177.584 -0.054 0.000 1.216 219 A CA -0.139 51.876 52.037 -0.036 0.000 0.864 219 A CB 0.002 18.977 19.000 -0.042 0.000 0.902 219 A HN 0.215 nan 8.150 nan 0.000 0.499 220 C N -1.771 117.495 119.300 -0.058 0.000 2.057 220 C HA 0.332 4.792 4.460 -0.000 0.000 0.076 220 C C 2.249 177.202 174.990 -0.062 0.000 2.621 220 C CA -0.102 58.870 59.018 -0.077 0.000 1.872 220 C CB -0.964 26.718 27.740 -0.096 0.000 2.708 220 C HN 0.528 nan 8.230 nan 0.000 0.295 221 L N 0.652 121.831 121.223 -0.073 0.000 2.043 221 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 221 L C 2.803 179.652 176.870 -0.034 0.000 1.075 221 L CA 1.714 56.515 54.840 -0.065 0.000 0.752 221 L CB -0.747 41.258 42.059 -0.090 0.000 0.891 221 L HN 0.526 nan 8.230 nan 0.000 0.432 222 R N -0.151 120.337 120.500 -0.019 0.000 2.117 222 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 222 R C 2.358 178.668 176.300 0.017 0.000 1.143 222 R CA 1.367 57.474 56.100 0.013 0.000 0.968 222 R CB -0.529 29.784 30.300 0.020 0.000 0.863 222 R HN 0.401 nan 8.270 nan 0.000 0.444 223 A N 0.195 123.015 122.820 -0.001 0.000 2.067 223 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 223 A C 2.070 179.658 177.584 0.006 0.000 1.158 223 A CA 1.559 53.597 52.037 0.001 0.000 0.661 223 A CB -0.367 18.626 19.000 -0.011 0.000 0.801 223 A HN 0.465 nan 8.150 nan 0.000 0.452 224 G N -1.360 107.442 108.800 0.004 0.000 3.126 224 G HA2 0.422 4.382 3.960 -0.000 0.000 0.224 224 G HA3 0.422 4.382 3.960 -0.000 0.000 0.224 224 G C 0.284 175.202 174.900 0.031 0.000 1.142 224 G CA -0.239 44.867 45.100 0.009 0.000 0.759 224 G HN 0.333 nan 8.290 nan 0.000 0.550 225 L N 1.519 122.774 121.223 0.053 0.000 2.295 225 L HA 0.567 4.907 4.340 -0.000 0.000 0.285 225 L C 1.077 178.054 176.870 0.178 0.000 1.035 225 L CA -0.990 53.927 54.840 0.127 0.000 0.806 225 L CB 1.763 43.884 42.059 0.103 0.000 1.214 225 L HN 0.091 nan 8.230 nan 0.000 0.426 226 G N 1.300 110.234 108.800 0.223 0.000 2.634 226 G HA2 0.082 4.042 3.960 -0.000 0.000 0.255 226 G HA3 0.082 4.042 3.960 -0.000 0.000 0.255 226 G C 0.793 175.749 174.900 0.093 0.000 1.205 226 G CA -0.443 44.726 45.100 0.115 0.000 0.884 226 G HN 0.882 nan 8.290 nan 0.000 0.549 227 K N -0.521 119.888 120.400 0.014 0.000 2.442 227 K HA -0.128 4.192 4.320 -0.000 0.000 0.198 227 K C 1.962 178.520 176.600 -0.070 0.000 1.044 227 K CA 1.159 57.445 56.287 -0.001 0.000 0.948 227 K CB -0.105 32.387 32.500 -0.014 0.000 0.762 227 K HN 0.602 nan 8.250 nan 0.000 0.472 228 R N -0.041 120.325 120.500 -0.223 0.000 2.285 228 R HA -0.037 4.302 4.340 -0.000 0.000 0.213 228 R C -0.413 175.590 176.300 -0.495 0.000 1.068 228 R CA 0.326 56.168 56.100 -0.430 0.000 1.004 228 R CB -0.260 29.642 30.300 -0.663 0.000 0.873 228 R HN 0.209 nan 8.270 nan 0.000 0.467 229 W N 1.449 122.777 121.300 0.047 0.000 2.573 229 W HA 0.420 5.080 4.660 -0.000 0.000 0.326 229 W C 0.024 176.610 176.519 0.111 0.000 1.049 229 W CA -1.444 55.953 57.345 0.087 0.000 1.220 229 W CB 1.136 30.632 29.460 0.061 0.000 1.373 229 W HN -0.158 nan 8.180 nan 0.000 0.507 230 R N 2.768 123.529 120.500 0.436 0.000 2.202 230 R HA 0.478 4.818 4.340 -0.000 0.000 0.334 230 R C -1.186 175.387 176.300 0.455 0.000 1.036 230 R CA -0.306 55.998 56.100 0.339 0.000 0.878 230 R CB 0.658 31.114 30.300 0.261 0.000 1.067 230 R HN 0.451 nan 8.270 nan 0.000 0.457 231 V N 3.644 123.754 119.914 0.326 0.000 2.472 231 V HA 0.540 4.660 4.120 -0.000 0.000 0.290 231 V C 0.600 176.877 176.094 0.305 0.000 1.037 231 V CA -0.632 61.840 62.300 0.286 0.000 0.908 231 V CB 1.727 33.644 31.823 0.156 0.000 0.985 231 V HN 0.926 nan 8.190 nan 0.000 0.454 232 G N 3.340 112.360 108.800 0.366 0.000 2.461 232 G HA2 0.727 4.687 3.960 -0.000 0.000 0.323 232 G HA3 0.727 4.687 3.960 -0.000 0.000 0.323 232 G C -1.334 173.653 174.900 0.146 0.000 1.229 232 G CA -0.328 44.961 45.100 0.314 0.000 0.941 232 G HN 0.775 nan 8.290 nan 0.000 0.477 233 D N 0.178 120.637 120.400 0.098 0.000 2.599 233 D HA 0.554 5.194 4.640 -0.000 0.000 0.252 233 D C -1.378 174.936 176.300 0.023 0.000 1.232 233 D CA -0.863 53.157 54.000 0.033 0.000 0.819 233 D CB 2.579 43.378 40.800 -0.002 0.000 1.401 233 D HN 0.321 nan 8.370 nan 0.000 0.429 234 K N 0.460 120.853 120.400 -0.012 0.000 2.507 234 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 234 K C -0.715 175.854 176.600 -0.052 0.000 0.943 234 K CA -0.333 55.940 56.287 -0.023 0.000 0.794 234 K CB 1.591 34.079 32.500 -0.019 0.000 1.188 234 K HN 0.605 nan 8.250 nan 0.000 0.428 235 T N -0.172 114.356 114.554 -0.043 0.000 2.862 235 T HA 0.855 5.205 4.350 -0.000 0.000 0.276 235 T C 0.294 174.981 174.700 -0.021 0.000 0.974 235 T CA -0.609 61.458 62.100 -0.055 0.000 0.966 235 T CB 1.529 70.378 68.868 -0.031 0.000 1.072 235 T HN 0.609 nan 8.240 nan 0.000 0.538 236 G N -0.344 108.447 108.800 -0.015 0.000 2.759 236 G HA2 0.596 4.556 3.960 -0.000 0.000 0.297 236 G HA3 0.596 4.556 3.960 -0.000 0.000 0.297 236 G C -1.029 173.921 174.900 0.082 0.000 1.434 236 G CA -0.416 44.718 45.100 0.057 0.000 0.980 236 G HN 1.420 nan 8.290 nan 0.000 0.531 237 S N 0.132 115.922 115.700 0.150 0.000 2.595 237 S HA 0.794 5.264 4.470 -0.000 0.000 0.270 237 S C -0.992 173.721 174.600 0.189 0.000 1.145 237 S CA -0.881 57.437 58.200 0.197 0.000 0.825 237 S CB 2.015 65.414 63.200 0.332 0.000 1.107 237 S HN 1.508 nan 8.310 nan 0.000 0.461 241 E N 1.150 121.403 120.200 0.087 0.000 3.015 241 E HA 0.329 4.679 4.350 -0.000 0.000 0.334 241 E C 1.074 177.745 176.600 0.118 0.000 0.651 241 E CA 1.149 57.608 56.400 0.098 0.000 1.585 241 E CB 0.151 29.918 29.700 0.112 0.000 2.009 241 E HN 0.237 nan 8.360 nan 0.000 0.525 242 D N -1.015 119.465 120.400 0.134 0.000 2.562 242 D HA 0.316 4.956 4.640 -0.000 0.000 0.246 242 D C -0.622 175.756 176.300 0.129 0.000 1.347 242 D CA -0.297 53.782 54.000 0.132 0.000 0.800 242 D CB 0.207 41.078 40.800 0.117 0.000 1.111 242 D HN 0.229 nan 8.370 nan 0.000 0.508 243 A N 0.724 123.626 122.820 0.136 0.000 2.301 243 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 243 A C -0.199 177.449 177.584 0.108 0.000 1.185 243 A CA -0.667 51.438 52.037 0.113 0.000 0.830 243 A CB 0.614 19.678 19.000 0.106 0.000 1.112 243 A HN 0.172 nan 8.150 nan 0.000 0.508 244 R N 2.421 122.944 120.500 0.039 0.000 2.510 244 R HA 0.412 4.752 4.340 -0.000 0.000 0.287 244 R C -1.580 174.650 176.300 -0.117 0.000 1.084 244 R CA -0.387 55.695 56.100 -0.029 0.000 0.934 244 R CB 1.027 31.262 30.300 -0.109 0.000 1.201 244 R HN 0.866 nan 8.270 nan 0.000 0.431 245 N N 1.898 120.500 118.700 -0.163 0.000 2.312 245 N HA 0.416 5.156 4.740 -0.000 0.000 0.296 245 N C -1.763 173.548 175.510 -0.332 0.000 1.193 245 N CA -0.688 52.141 53.050 -0.368 0.000 0.773 245 N CB 2.080 40.264 38.487 -0.505 0.000 1.435 245 N HN 0.531 nan 8.380 nan 0.000 0.484 246 D N 0.440 120.581 120.400 -0.431 0.000 2.937 246 D HA 0.423 5.063 4.640 -0.000 0.000 0.215 246 D C -1.218 174.896 176.300 -0.311 0.000 1.274 246 D CA -0.476 53.353 54.000 -0.285 0.000 0.869 246 D CB 1.257 41.940 40.800 -0.196 0.000 1.675 246 D HN 0.506 nan 8.370 nan 0.000 0.538 247 I N 0.047 120.490 120.570 -0.212 0.000 2.545 247 I HA 0.989 5.159 4.170 -0.000 0.000 0.292 247 I C -1.065 174.995 176.117 -0.094 0.000 1.040 247 I CA -0.856 60.354 61.300 -0.149 0.000 1.068 247 I CB 2.015 39.965 38.000 -0.083 0.000 1.251 247 I HN 0.410 nan 8.210 nan 0.000 0.424 248 A N 5.053 127.813 122.820 -0.101 0.000 2.539 248 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 248 A C -1.310 176.183 177.584 -0.152 0.000 1.073 248 A CA -0.650 51.328 52.037 -0.097 0.000 0.700 248 A CB 2.072 21.009 19.000 -0.104 0.000 1.296 248 A HN 0.567 nan 8.150 nan 0.000 0.405 249 V N 1.634 121.429 119.914 -0.198 0.000 2.459 249 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 249 V C -1.064 174.764 176.094 -0.443 0.000 1.029 249 V CA -0.428 61.602 62.300 -0.450 0.000 0.874 249 V CB 1.254 32.618 31.823 -0.765 0.000 0.985 249 V HN 0.663 nan 8.190 nan 0.000 0.438 250 L N 5.009 125.973 121.223 -0.431 0.000 2.294 250 L HA 0.476 4.816 4.340 -0.000 0.000 0.283 250 L C -0.572 176.301 176.870 0.006 0.000 1.015 250 L CA -0.216 54.501 54.840 -0.206 0.000 0.831 250 L CB 1.220 42.907 42.059 -0.620 0.000 1.217 250 L HN 0.556 nan 8.230 nan 0.000 0.420 251 W N 5.406 126.883 121.300 0.296 0.000 2.391 251 W HA 0.358 5.018 4.660 -0.000 0.000 0.311 251 W C -2.082 174.703 176.519 0.444 0.000 1.087 251 W CA -1.825 55.712 57.345 0.319 0.000 1.209 251 W CB 1.815 31.382 29.460 0.178 0.000 1.273 251 W HN 0.275 nan 8.180 nan 0.000 0.482 252 P HA -0.041 nan 4.420 nan 0.000 0.271 252 P C 0.889 178.286 177.300 0.162 0.000 1.233 252 P CA 0.269 63.528 63.100 0.266 0.000 0.764 252 P CB 1.066 32.878 31.700 0.187 0.000 0.825 253 V N 1.871 121.819 119.914 0.055 0.000 2.594 253 V HA -0.176 3.944 4.120 -0.000 0.000 0.253 253 V C 1.989 178.090 176.094 0.011 0.000 1.069 253 V CA 1.930 64.253 62.300 0.039 0.000 1.082 253 V CB -1.914 29.910 31.823 0.001 0.000 0.680 253 V HN 0.460 nan 8.190 nan 0.000 0.469 254 A N 0.083 122.890 122.820 -0.022 0.000 2.238 254 A HA 0.523 4.843 4.320 -0.000 0.000 0.208 254 A C 1.445 179.040 177.584 0.018 0.000 1.177 254 A CA 0.994 53.020 52.037 -0.018 0.000 0.804 254 A CB -1.039 17.930 19.000 -0.052 0.000 0.823 254 A HN 1.961 nan 8.150 nan 0.000 0.482 255 G N -2.882 105.953 108.800 0.057 0.000 2.690 255 G HA2 0.507 4.467 3.960 -0.000 0.000 0.686 255 G HA3 0.507 4.467 3.960 -0.000 0.000 0.686 255 G C 0.439 175.404 174.900 0.107 0.000 1.277 255 G CA -0.200 44.951 45.100 0.086 0.000 0.799 255 G HN 2.447 nan 8.290 nan 0.000 0.613 256 G N -1.076 107.800 108.800 0.126 0.000 2.343 256 G HA2 0.571 4.531 3.960 -0.000 0.000 0.562 256 G HA3 0.571 4.531 3.960 -0.000 0.000 0.562 256 G C 0.248 175.245 174.900 0.162 0.000 1.269 256 G CA 0.829 46.008 45.100 0.132 0.000 1.011 256 G HN 2.678 nan 8.290 nan 0.000 0.498 257 A N 1.078 123.978 122.820 0.134 0.000 2.450 257 A HA 0.717 5.037 4.320 -0.000 0.000 0.255 257 A C -1.620 176.029 177.584 0.109 0.000 1.096 257 A CA -0.378 51.694 52.037 0.057 0.000 0.778 257 A CB -0.160 18.797 19.000 -0.072 0.000 1.031 257 A HN 0.572 nan 8.150 nan 0.000 0.494 258 P HA 0.302 nan 4.420 nan 0.000 0.274 258 P C -0.933 176.264 177.300 -0.173 0.000 1.246 258 P CA -0.141 62.940 63.100 -0.032 0.000 0.795 258 P CB 0.427 31.936 31.700 -0.318 0.000 1.006 259 W N -0.487 120.647 121.300 -0.277 0.000 2.799 259 W HA 0.560 5.219 4.660 -0.000 0.000 0.349 259 W C -1.101 175.210 176.519 -0.348 0.000 1.100 259 W CA -0.334 56.834 57.345 -0.295 0.000 1.174 259 W CB 1.263 30.485 29.460 -0.397 0.000 1.427 259 W HN -0.037 nan 8.180 nan 0.000 0.547 260 V N 3.493 123.386 119.914 -0.036 0.000 2.604 260 V HA 0.554 4.674 4.120 -0.000 0.000 0.305 260 V C -1.291 174.771 176.094 -0.053 0.000 1.043 260 V CA -1.051 61.187 62.300 -0.104 0.000 0.888 260 V CB 1.615 33.372 31.823 -0.110 0.000 0.995 260 V HN 0.313 nan 8.190 nan 0.000 0.429 261 L N 5.348 126.511 121.223 -0.100 0.000 2.406 261 L HA 0.747 5.087 4.340 -0.000 0.000 0.270 261 L C 0.009 176.811 176.870 -0.113 0.000 0.982 261 L CA 0.100 54.879 54.840 -0.101 0.000 0.843 261 L CB 1.937 43.909 42.059 -0.145 0.000 1.225 261 L HN 0.839 nan 8.230 nan 0.000 0.412 262 T N 2.154 116.650 114.554 -0.097 0.000 2.859 262 T HA 0.946 5.296 4.350 -0.000 0.000 0.281 262 T C -0.291 174.303 174.700 -0.176 0.000 1.005 262 T CA -0.287 61.756 62.100 -0.095 0.000 1.025 262 T CB 1.824 70.724 68.868 0.054 0.000 0.977 262 T HN 1.042 nan 8.240 nan 0.000 0.458 263 A N 2.454 125.086 122.820 -0.313 0.000 2.414 263 A HA 0.652 4.972 4.320 -0.000 0.000 0.286 263 A C -1.693 175.536 177.584 -0.591 0.000 1.073 263 A CA -0.858 50.958 52.037 -0.368 0.000 0.727 263 A CB 0.807 19.622 19.000 -0.309 0.000 1.215 263 A HN 0.822 nan 8.150 nan 0.000 0.430 264 Y N 1.541 121.544 120.300 -0.494 0.000 2.350 264 Y HA 0.656 5.206 4.550 -0.000 0.000 0.338 264 Y C -0.365 175.189 175.900 -0.577 0.000 0.961 264 Y CA -0.693 57.038 58.100 -0.614 0.000 1.100 264 Y CB 2.287 40.125 38.460 -1.038 0.000 1.179 264 Y HN 0.689 nan 8.280 nan 0.000 0.454 265 L N 3.653 124.791 121.223 -0.142 0.000 2.408 265 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 265 L C -1.349 175.593 176.870 0.119 0.000 0.986 265 L CA -0.486 54.355 54.840 0.002 0.000 0.820 265 L CB 2.085 44.118 42.059 -0.043 0.000 1.303 265 L HN 0.597 nan 8.230 nan 0.000 0.411 266 Q N 3.884 123.801 119.800 0.195 0.000 2.322 266 Q HA 0.822 5.162 4.340 -0.000 0.000 0.265 266 Q C -1.097 174.974 176.000 0.117 0.000 0.985 266 Q CA -0.676 55.216 55.803 0.148 0.000 0.849 266 Q CB 2.174 31.002 28.738 0.149 0.000 1.274 266 Q HN 0.787 nan 8.270 nan 0.000 0.449 267 A N 1.657 124.533 122.820 0.094 0.000 2.839 267 A HA 0.461 4.781 4.320 -0.000 0.000 0.303 267 A C 0.538 178.167 177.584 0.076 0.000 1.181 267 A CA -0.394 51.689 52.037 0.077 0.000 0.808 267 A CB 0.218 19.252 19.000 0.056 0.000 1.391 267 A HN 0.842 nan 8.150 nan 0.000 0.433 268 G N 0.360 109.207 108.800 0.079 0.000 2.848 268 G HA2 0.275 4.235 3.960 -0.000 0.000 0.208 268 G HA3 0.275 4.235 3.960 -0.000 0.000 0.208 268 G C 0.996 175.934 174.900 0.062 0.000 1.152 268 G CA 1.158 46.304 45.100 0.075 0.000 0.789 268 G HN 1.237 nan 8.290 nan 0.000 0.531 269 A N 0.073 122.926 122.820 0.055 0.000 2.308 269 A HA 0.583 4.903 4.320 -0.000 0.000 0.217 269 A C 0.927 178.537 177.584 0.042 0.000 1.216 269 A CA -0.029 52.036 52.037 0.046 0.000 0.864 269 A CB -0.212 18.812 19.000 0.041 0.000 0.902 269 A HN 0.522 nan 8.150 nan 0.000 0.499 270 I N -3.279 117.319 120.570 0.046 0.000 3.067 270 I HA 0.664 4.834 4.170 -0.000 0.000 0.312 270 I C 0.202 176.353 176.117 0.056 0.000 1.073 270 I CA -0.915 60.409 61.300 0.041 0.000 1.016 270 I CB 1.962 39.979 38.000 0.028 0.000 1.227 270 I HN 0.015 nan 8.210 nan 0.000 0.456 271 S N 1.378 117.111 115.700 0.056 0.000 2.645 271 S HA 0.174 4.644 4.470 -0.000 0.000 0.266 271 S C 0.825 175.492 174.600 0.111 0.000 1.258 271 S CA -0.230 58.023 58.200 0.088 0.000 0.990 271 S CB 0.685 63.933 63.200 0.080 0.000 0.967 271 S HN 0.772 nan 8.310 nan 0.000 0.556 272 Y N 0.730 121.042 120.300 0.021 0.000 2.114 272 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 272 Y C 2.574 178.481 175.900 0.012 0.000 1.165 272 Y CA 2.427 60.539 58.100 0.020 0.000 1.148 272 Y CB -0.386 38.088 38.460 0.024 0.000 0.972 272 Y HN 0.954 nan 8.280 nan 0.000 0.504 273 E N -0.363 119.866 120.200 0.049 0.000 2.110 273 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 273 E C 2.086 178.639 176.600 -0.078 0.000 0.988 273 E CA 1.424 57.800 56.400 -0.040 0.000 0.804 273 E CB -0.108 29.612 29.700 0.034 0.000 0.745 273 E HN 0.667 nan 8.360 nan 0.000 0.458 274 Q N -0.178 119.600 119.800 -0.036 0.000 2.170 274 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 274 Q C 2.214 178.174 176.000 -0.068 0.000 0.976 274 Q CA 1.087 56.869 55.803 -0.036 0.000 0.858 274 Q CB -0.010 28.726 28.738 -0.004 0.000 0.907 274 Q HN 0.195 nan 8.270 nan 0.000 0.433 275 R N 0.163 120.600 120.500 -0.105 0.000 2.096 275 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 275 R C 2.266 178.463 176.300 -0.172 0.000 1.127 275 R CA 1.129 57.151 56.100 -0.131 0.000 0.968 275 R CB -0.342 29.867 30.300 -0.152 0.000 0.861 275 R HN 0.183 nan 8.270 nan 0.000 0.440 276 A N 1.167 123.846 122.820 -0.234 0.000 1.902 276 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 276 A C 2.233 179.748 177.584 -0.116 0.000 1.181 276 A CA 1.896 53.817 52.037 -0.194 0.000 0.623 276 A CB -0.623 18.253 19.000 -0.205 0.000 0.818 276 A HN 0.439 nan 8.150 nan 0.000 0.443 277 S N -0.349 115.297 115.700 -0.090 0.000 2.399 277 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 277 S C 1.739 176.311 174.600 -0.047 0.000 1.022 277 S CA 1.448 59.615 58.200 -0.056 0.000 0.983 277 S CB -0.852 62.325 63.200 -0.039 0.000 0.803 277 S HN 0.249 nan 8.310 nan 0.000 0.480 278 V N 2.136 122.018 119.914 -0.053 0.000 2.343 278 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 278 V C 2.577 178.642 176.094 -0.048 0.000 1.051 278 V CA 1.808 64.085 62.300 -0.039 0.000 1.036 278 V CB -0.808 30.992 31.823 -0.038 0.000 0.654 278 V HN 0.493 nan 8.190 nan 0.000 0.451 279 L N 0.067 121.242 121.223 -0.080 0.000 2.093 279 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 279 L C 2.740 179.571 176.870 -0.065 0.000 1.085 279 L CA 1.407 56.191 54.840 -0.093 0.000 0.755 279 L CB -0.858 41.123 42.059 -0.130 0.000 0.904 279 L HN 0.353 nan 8.230 nan 0.000 0.435 280 A N -0.255 122.531 122.820 -0.056 0.000 1.933 280 A HA -0.281 4.038 4.320 -0.000 0.000 0.218 280 A C 2.230 179.804 177.584 -0.017 0.000 1.175 280 A CA 1.850 53.865 52.037 -0.036 0.000 0.628 280 A CB -0.475 18.505 19.000 -0.033 0.000 0.814 280 A HN 0.381 nan 8.150 nan 0.000 0.444 281 Q N -0.244 119.549 119.800 -0.012 0.000 2.167 281 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 281 Q C 1.842 177.869 176.000 0.045 0.000 0.970 281 Q CA 1.736 57.543 55.803 0.006 0.000 0.855 281 Q CB -0.524 28.216 28.738 0.004 0.000 0.911 281 Q HN 0.357 nan 8.270 nan 0.000 0.438 282 V N -0.148 119.799 119.914 0.054 0.000 2.287 282 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 282 V C 2.140 178.302 176.094 0.113 0.000 1.053 282 V CA 2.005 64.383 62.300 0.130 0.000 1.027 282 V CB -1.292 30.518 31.823 -0.021 0.000 0.646 282 V HN 0.608 nan 8.190 nan 0.000 0.447 283 G N -0.576 108.234 108.800 0.017 0.000 2.422 283 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 283 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 283 G C 1.746 176.647 174.900 0.000 0.000 1.146 283 G CA 0.614 45.708 45.100 -0.011 0.000 0.769 283 G HN 0.435 nan 8.290 nan 0.000 0.547 284 R N -0.186 120.318 120.500 0.007 0.000 2.066 284 R HA 0.061 4.401 4.340 -0.000 0.000 0.232 284 R C 2.586 178.871 176.300 -0.024 0.000 1.131 284 R CA 1.098 57.196 56.100 -0.004 0.000 0.955 284 R CB -0.410 29.884 30.300 -0.009 0.000 0.851 284 R HN 0.373 nan 8.270 nan 0.000 0.432 285 I N 0.657 121.211 120.570 -0.027 0.000 2.226 285 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 285 I C 2.625 178.677 176.117 -0.108 0.000 1.100 285 I CA 1.329 62.556 61.300 -0.122 0.000 1.374 285 I CB -0.382 37.470 38.000 -0.247 0.000 1.057 285 I HN 0.194 nan 8.210 nan 0.000 0.413 286 A N 0.094 122.923 122.820 0.016 0.000 1.898 286 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 286 A C 2.055 179.568 177.584 -0.119 0.000 1.181 286 A CA 2.061 54.097 52.037 -0.002 0.000 0.620 286 A CB -0.616 18.402 19.000 0.030 0.000 0.819 286 A HN 0.383 nan 8.150 nan 0.000 0.442 287 D N -0.430 119.924 120.400 -0.076 0.000 2.149 287 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 287 D C 2.188 178.468 176.300 -0.033 0.000 0.990 287 D CA 1.078 55.068 54.000 -0.016 0.000 0.839 287 D CB -0.172 40.675 40.800 0.079 0.000 0.948 287 D HN 0.455 nan 8.370 nan 0.000 0.460 288 R N -0.448 120.018 120.500 -0.057 0.000 2.090 288 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 288 R C 2.562 178.809 176.300 -0.088 0.000 1.110 288 R CA 0.483 56.544 56.100 -0.064 0.000 0.973 288 R CB -0.191 30.066 30.300 -0.072 0.000 0.869 288 R HN 0.264 nan 8.270 nan 0.000 0.440 289 L N 0.452 121.602 121.223 -0.121 0.000 2.083 289 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 289 L C 2.292 179.071 176.870 -0.152 0.000 1.083 289 L CA 1.164 55.934 54.840 -0.118 0.000 0.752 289 L CB -0.317 41.679 42.059 -0.106 0.000 0.899 289 L HN 0.175 nan 8.230 nan 0.000 0.433 290 I N -0.693 119.706 120.570 -0.285 0.000 2.252 290 I HA -0.082 4.087 4.170 -0.000 0.000 0.245 290 I C 1.349 177.388 176.117 -0.130 0.000 1.102 290 I CA 0.850 61.883 61.300 -0.445 0.000 1.385 290 I CB -0.652 36.920 38.000 -0.712 0.000 1.064 290 I HN 0.427 nan 8.210 nan 0.000 0.414 291 G N 0.000 108.759 108.800 -0.068 0.000 5.446 291 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 291 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 291 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925