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 1kjx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGKGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VARRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGRRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.824 174.900 -0.127 0.000 0.946 1 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 2 N N 0.559 119.266 118.700 0.011 0.000 2.135 2 N HA -0.032 4.707 4.740 -0.002 0.000 0.186 2 N C 0.607 176.261 175.510 0.241 0.000 1.027 2 N CA 0.741 53.857 53.050 0.110 0.000 0.849 2 N CB 0.112 38.739 38.487 0.234 0.000 1.002 2 N HN 0.450 nan 8.380 nan 0.000 0.425 3 N N 1.181 119.994 118.700 0.188 0.000 2.645 3 N HA 0.163 4.902 4.740 -0.002 0.000 0.233 3 N C -1.090 174.486 175.510 0.110 0.000 1.058 3 N CA -0.006 53.192 53.050 0.246 0.000 0.942 3 N CB 1.320 39.974 38.487 0.279 0.000 1.210 3 N HN -0.131 nan 8.380 nan 0.000 0.512 4 V N 2.431 122.334 119.914 -0.020 0.000 2.472 4 V HA 0.419 4.537 4.120 -0.002 0.000 0.290 4 V C 0.436 176.545 176.094 0.026 0.000 1.037 4 V CA -0.672 61.488 62.300 -0.234 0.000 0.908 4 V CB 2.038 33.263 31.823 -0.996 0.000 0.985 4 V HN 0.154 nan 8.190 nan 0.000 0.454 5 V N 4.671 124.616 119.914 0.051 0.000 2.769 5 V HA 0.635 4.753 4.120 -0.002 0.000 0.312 5 V C -0.488 175.662 176.094 0.094 0.000 1.058 5 V CA -0.614 61.756 62.300 0.117 0.000 0.952 5 V CB 2.203 34.011 31.823 -0.026 0.000 1.019 5 V HN 0.568 nan 8.190 nan 0.000 0.445 6 V N 5.205 125.214 119.914 0.158 0.000 2.532 6 V HA 0.531 4.650 4.120 -0.002 0.000 0.294 6 V C -0.569 175.623 176.094 0.164 0.000 1.036 6 V CA -0.327 62.044 62.300 0.119 0.000 0.876 6 V CB 1.478 33.360 31.823 0.097 0.000 1.012 6 V HN 0.778 nan 8.190 nan 0.000 0.432 7 L N 2.429 123.716 121.223 0.107 0.000 2.341 7 L HA 1.062 5.401 4.340 -0.002 0.000 0.254 7 L C 0.008 176.913 176.870 0.058 0.000 1.040 7 L CA -0.739 54.174 54.840 0.122 0.000 0.837 7 L CB 2.414 44.567 42.059 0.157 0.000 1.425 7 L HN 0.630 nan 8.230 nan 0.000 0.414 8 G N -0.206 108.628 108.800 0.057 0.000 2.338 8 G HA2 0.440 4.398 3.960 -0.002 0.000 0.298 8 G HA3 0.440 4.398 3.960 -0.002 0.000 0.298 8 G C 0.708 175.619 174.900 0.018 0.000 1.140 8 G CA 0.288 45.411 45.100 0.039 0.000 0.860 8 G HN 0.938 nan 8.290 nan 0.000 0.470 9 T N 0.998 115.574 114.554 0.037 0.000 2.706 9 T HA -0.045 4.303 4.350 -0.002 0.000 0.255 9 T C 1.654 176.286 174.700 -0.112 0.000 1.048 9 T CA 0.848 62.959 62.100 0.018 0.000 1.153 9 T CB -0.377 68.598 68.868 0.178 0.000 0.865 9 T HN 0.402 nan 8.240 nan 0.000 0.414 10 Q N 0.151 119.881 119.800 -0.117 0.000 1.446 10 Q HA 0.077 4.416 4.340 -0.002 0.000 0.844 10 Q C 0.544 176.315 176.000 -0.380 0.000 0.926 10 Q CA 1.119 56.728 55.803 -0.323 0.000 0.904 10 Q CB -0.126 28.657 28.738 0.075 0.000 2.058 10 Q HN 0.675 nan 8.270 nan 0.000 0.257 11 W N 0.692 121.951 121.300 -0.068 0.000 2.637 11 W HA 0.467 5.126 4.660 -0.002 0.000 0.420 11 W C 0.294 176.764 176.519 -0.080 0.000 0.766 11 W CA 0.189 57.479 57.345 -0.092 0.000 2.499 11 W CB -0.551 28.800 29.460 -0.182 0.000 1.395 11 W HN 0.779 nan 8.180 nan 0.000 0.802 12 G N 1.810 110.680 108.800 0.116 0.000 2.615 12 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.218 12 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.218 12 G C -0.062 174.873 174.900 0.058 0.000 1.339 12 G CA -0.240 44.908 45.100 0.080 0.000 0.884 12 G HN 0.186 nan 8.290 nan 0.000 0.559 13 D N -0.463 119.962 120.400 0.042 0.000 2.845 13 D HA -0.156 4.483 4.640 -0.002 0.000 0.229 13 D C 1.291 177.590 176.300 -0.003 0.000 1.170 13 D CA 1.940 55.950 54.000 0.016 0.000 0.717 13 D CB -0.671 40.123 40.800 -0.010 0.000 1.073 13 D HN 0.734 nan 8.370 nan 0.000 0.424 14 E N -0.271 119.934 120.200 0.008 0.000 2.107 14 E HA 0.245 4.593 4.350 -0.002 0.000 0.191 14 E C 1.685 178.295 176.600 0.015 0.000 0.982 14 E CA 1.086 57.496 56.400 0.018 0.000 0.809 14 E CB 0.143 29.868 29.700 0.041 0.000 0.756 14 E HN 0.426 nan 8.360 nan 0.000 0.459 15 G N 0.395 109.183 108.800 -0.020 0.000 2.565 15 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.156 15 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.156 15 G C 0.308 175.155 174.900 -0.087 0.000 1.074 15 G CA 0.015 45.098 45.100 -0.028 0.000 0.804 15 G HN 0.059 nan 8.290 nan 0.000 0.496 16 K N 0.081 120.338 120.400 -0.237 0.000 2.025 16 K HA 0.063 4.382 4.320 -0.002 0.000 0.207 16 K C 2.823 179.255 176.600 -0.279 0.000 1.049 16 K CA 1.591 57.687 56.287 -0.318 0.000 0.933 16 K CB -0.236 31.932 32.500 -0.554 0.000 0.714 16 K HN 0.474 nan 8.250 nan 0.000 0.438 17 G N 2.172 110.741 108.800 -0.385 0.000 2.631 17 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.219 17 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.219 17 G C 1.421 176.339 174.900 0.031 0.000 1.214 17 G CA 1.607 46.693 45.100 -0.024 0.000 0.785 17 G HN 0.329 nan 8.290 nan 0.000 0.596 18 K N 0.006 120.423 120.400 0.027 0.000 2.074 18 K HA -0.129 4.189 4.320 -0.002 0.000 0.209 18 K C 2.451 179.079 176.600 0.047 0.000 1.048 18 K CA 1.603 57.918 56.287 0.047 0.000 0.926 18 K CB -0.231 32.301 32.500 0.052 0.000 0.713 18 K HN 0.283 nan 8.250 nan 0.000 0.444 19 I N 1.171 121.761 120.570 0.032 0.000 2.252 19 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 19 I C 2.444 178.598 176.117 0.061 0.000 1.102 19 I CA 0.867 62.193 61.300 0.044 0.000 1.385 19 I CB -1.142 36.879 38.000 0.035 0.000 1.064 19 I HN 0.053 nan 8.210 nan 0.000 0.414 20 V N 1.489 121.442 119.914 0.065 0.000 2.261 20 V HA -0.299 3.819 4.120 -0.002 0.000 0.246 20 V C 2.471 178.629 176.094 0.108 0.000 1.047 20 V CA 2.237 64.599 62.300 0.103 0.000 1.015 20 V CB -0.664 31.232 31.823 0.121 0.000 0.642 20 V HN 0.477 nan 8.190 nan 0.000 0.446 21 D N 0.348 120.802 120.400 0.090 0.000 2.182 21 D HA -0.253 4.385 4.640 -0.002 0.000 0.193 21 D C 2.228 178.574 176.300 0.077 0.000 0.999 21 D CA 2.375 56.422 54.000 0.078 0.000 0.850 21 D CB -0.244 40.596 40.800 0.067 0.000 0.994 21 D HN 0.259 nan 8.370 nan 0.000 0.450 22 L N 0.556 121.821 121.223 0.069 0.000 2.123 22 L HA -0.204 4.135 4.340 -0.002 0.000 0.217 22 L C 2.346 179.268 176.870 0.086 0.000 1.081 22 L CA 1.565 56.445 54.840 0.067 0.000 0.772 22 L CB -0.657 41.438 42.059 0.060 0.000 0.890 22 L HN 0.268 nan 8.230 nan 0.000 0.437 23 L N -0.626 120.663 121.223 0.110 0.000 2.209 23 L HA -0.031 4.307 4.340 -0.002 0.000 0.207 23 L C 2.158 179.170 176.870 0.237 0.000 1.094 23 L CA 1.695 56.635 54.840 0.167 0.000 0.790 23 L CB -1.173 40.976 42.059 0.151 0.000 0.932 23 L HN 0.593 nan 8.230 nan 0.000 0.447 24 T N -3.585 111.078 114.554 0.182 0.000 3.228 24 T HA -0.141 4.208 4.350 -0.002 0.000 0.261 24 T C 1.289 176.016 174.700 0.045 0.000 1.171 24 T CA 0.202 62.385 62.100 0.137 0.000 1.056 24 T CB -0.462 68.472 68.868 0.109 0.000 0.938 24 T HN 0.265 nan 8.240 nan 0.000 0.539 25 E N 1.119 121.350 120.200 0.051 0.000 2.533 25 E HA -0.070 4.278 4.350 -0.002 0.000 0.203 25 E C 1.386 177.966 176.600 -0.033 0.000 1.101 25 E CA 0.440 56.846 56.400 0.011 0.000 0.894 25 E CB 0.042 29.758 29.700 0.028 0.000 0.843 25 E HN 0.590 nan 8.360 nan 0.000 0.552 26 R N -1.643 118.814 120.500 -0.072 0.000 2.504 26 R HA 0.262 4.600 4.340 -0.002 0.000 0.341 26 R C -0.282 175.869 176.300 -0.248 0.000 0.905 26 R CA 0.089 56.091 56.100 -0.163 0.000 1.133 26 R CB 0.898 31.154 30.300 -0.072 0.000 1.704 26 R HN -0.081 nan 8.270 nan 0.000 0.503 27 A N 1.400 124.099 122.820 -0.201 0.000 2.409 27 A HA 0.258 4.576 4.320 -0.002 0.000 0.267 27 A C 0.448 177.932 177.584 -0.167 0.000 1.127 27 A CA -0.164 51.767 52.037 -0.177 0.000 0.795 27 A CB 0.589 19.564 19.000 -0.042 0.000 1.061 27 A HN 0.011 nan 8.150 nan 0.000 0.502 28 K N 1.343 121.628 120.400 -0.192 0.000 2.044 28 K HA 0.117 4.436 4.320 -0.002 0.000 0.204 28 K C -0.311 175.963 176.600 -0.543 0.000 1.049 28 K CA 1.505 57.548 56.287 -0.406 0.000 0.945 28 K CB -0.200 32.016 32.500 -0.473 0.000 0.724 28 K HN 0.753 nan 8.250 nan 0.000 0.440 29 Y N -1.562 118.720 120.300 -0.030 0.000 2.621 29 Y HA 0.618 5.166 4.550 -0.002 0.000 0.334 29 Y C -0.607 175.270 175.900 -0.039 0.000 1.074 29 Y CA -1.376 56.698 58.100 -0.043 0.000 1.149 29 Y CB 1.759 40.177 38.460 -0.072 0.000 1.302 29 Y HN -0.452 nan 8.280 nan 0.000 0.501 30 V N 1.695 121.686 119.914 0.128 0.000 2.737 30 V HA 0.392 4.511 4.120 -0.002 0.000 0.298 30 V C -1.497 174.610 176.094 0.021 0.000 1.163 30 V CA -0.805 61.531 62.300 0.061 0.000 0.925 30 V CB 1.871 33.743 31.823 0.082 0.000 1.037 30 V HN 0.531 nan 8.190 nan 0.000 0.433 31 V N 4.858 124.742 119.914 -0.049 0.000 2.604 31 V HA 0.650 4.769 4.120 -0.002 0.000 0.305 31 V C -0.131 176.053 176.094 0.150 0.000 1.043 31 V CA -0.964 61.342 62.300 0.009 0.000 0.888 31 V CB 2.280 34.026 31.823 -0.130 0.000 0.995 31 V HN 0.694 nan 8.190 nan 0.000 0.429 32 R N 2.470 123.023 120.500 0.089 0.000 2.265 32 R HA 0.345 4.684 4.340 -0.002 0.000 0.319 32 R C -0.089 176.265 176.300 0.089 0.000 1.006 32 R CA -0.235 55.847 56.100 -0.030 0.000 0.880 32 R CB 1.223 31.498 30.300 -0.043 0.000 1.077 32 R HN 0.922 nan 8.270 nan 0.000 0.454 33 Y N -0.017 120.399 120.300 0.192 0.000 2.481 33 Y HA 0.193 4.741 4.550 -0.002 0.000 0.258 33 Y C -0.029 175.960 175.900 0.149 0.000 1.103 33 Y CA -0.560 57.654 58.100 0.189 0.000 1.287 33 Y CB 0.478 39.070 38.460 0.219 0.000 1.108 33 Y HN 0.374 nan 8.280 nan 0.000 0.529 34 Q N -0.252 119.579 119.800 0.053 0.000 2.756 34 Q HA 0.660 4.998 4.340 -0.002 0.000 0.295 34 Q C -0.340 175.702 176.000 0.070 0.000 0.903 34 Q CA -0.862 55.027 55.803 0.144 0.000 0.768 34 Q CB 1.304 30.178 28.738 0.227 0.000 1.472 34 Q HN 0.698 nan 8.270 nan 0.000 0.416 35 G N -1.328 107.597 108.800 0.208 0.000 2.498 35 G HA2 0.451 4.410 3.960 -0.002 0.000 0.651 35 G HA3 0.451 4.410 3.960 -0.002 0.000 0.651 35 G C -0.257 174.697 174.900 0.089 0.000 1.284 35 G CA 0.137 45.327 45.100 0.150 0.000 0.950 35 G HN 1.534 nan 8.290 nan 0.000 0.511 36 G N -2.114 106.708 108.800 0.037 0.000 3.137 36 G HA2 0.682 4.640 3.960 -0.002 0.000 0.196 36 G HA3 0.682 4.640 3.960 -0.002 0.000 0.196 36 G C 0.059 174.985 174.900 0.043 0.000 1.135 36 G CA 0.437 45.543 45.100 0.010 0.000 0.803 36 G HN 1.773 nan 8.290 nan 0.000 0.619 37 H N 0.680 119.741 119.070 -0.014 0.000 2.553 37 H HA 0.283 4.838 4.556 -0.002 0.000 0.222 37 H C -0.130 175.177 175.328 -0.036 0.000 1.779 37 H CA -0.087 55.965 56.048 0.007 0.000 1.241 37 H CB -0.396 29.395 29.762 0.048 0.000 1.647 37 H HN 0.435 nan 8.280 nan 0.000 0.523 38 N N 0.417 119.041 118.700 -0.125 0.000 2.168 38 N HA 0.138 4.877 4.740 -0.002 0.000 0.216 38 N C 0.459 175.884 175.510 -0.141 0.000 1.259 38 N CA 0.060 53.014 53.050 -0.159 0.000 0.902 38 N CB 0.304 38.717 38.487 -0.122 0.000 1.079 38 N HN 0.374 nan 8.380 nan 0.000 0.507 39 A N -0.056 122.687 122.820 -0.128 0.000 2.272 39 A HA 0.745 5.063 4.320 -0.002 0.000 0.275 39 A C 0.695 178.183 177.584 -0.159 0.000 1.096 39 A CA -0.010 51.958 52.037 -0.116 0.000 0.822 39 A CB 0.245 19.115 19.000 -0.216 0.000 1.088 39 A HN 0.338 nan 8.150 nan 0.000 0.495 40 G N -0.181 108.614 108.800 -0.008 0.000 4.831 40 G HA2 0.367 4.325 3.960 -0.002 0.000 0.231 40 G HA3 0.367 4.325 3.960 -0.002 0.000 0.231 40 G C -0.398 174.641 174.900 0.231 0.000 1.006 40 G CA -0.388 44.752 45.100 0.067 0.000 0.792 40 G HN 0.840 nan 8.290 nan 0.000 0.546 41 H N 1.422 120.547 119.070 0.091 0.000 3.184 41 H HA 0.109 4.664 4.556 -0.002 0.000 0.274 41 H C 0.108 175.488 175.328 0.086 0.000 0.962 41 H CA 0.252 56.347 56.048 0.078 0.000 1.441 41 H CB 0.673 30.477 29.762 0.070 0.000 1.518 41 H HN 0.079 nan 8.280 nan 0.000 0.539 42 T N 5.731 120.389 114.554 0.173 0.000 2.837 42 T HA 0.366 4.715 4.350 -0.002 0.000 0.285 42 T C 0.346 175.104 174.700 0.096 0.000 0.984 42 T CA -0.676 61.498 62.100 0.124 0.000 1.049 42 T CB 0.801 69.731 68.868 0.103 0.000 0.947 42 T HN 0.327 nan 8.240 nan 0.000 0.472 43 L N 2.796 124.069 121.223 0.084 0.000 2.362 43 L HA 0.741 5.080 4.340 -0.002 0.000 0.271 43 L C -0.765 176.141 176.870 0.059 0.000 1.002 43 L CA -1.183 53.699 54.840 0.070 0.000 0.818 43 L CB 2.100 44.198 42.059 0.066 0.000 1.298 43 L HN 0.320 nan 8.230 nan 0.000 0.420 44 V N 4.310 124.258 119.914 0.057 0.000 2.443 44 V HA 0.373 4.491 4.120 -0.002 0.000 0.272 44 V C -0.110 176.011 176.094 0.044 0.000 1.002 44 V CA -0.143 62.188 62.300 0.051 0.000 0.840 44 V CB 1.633 33.493 31.823 0.062 0.000 1.042 44 V HN 0.519 nan 8.190 nan 0.000 0.446 45 I N 3.357 123.949 120.570 0.035 0.000 2.353 45 I HA 0.332 4.501 4.170 -0.002 0.000 0.293 45 I C 1.341 177.472 176.117 0.024 0.000 0.992 45 I CA -0.238 61.079 61.300 0.028 0.000 1.268 45 I CB 0.845 38.859 38.000 0.023 0.000 1.387 45 I HN 0.724 nan 8.210 nan 0.000 0.478 46 N N 4.144 122.856 118.700 0.020 0.000 2.620 46 N HA -0.278 4.460 4.740 -0.002 0.000 0.247 46 N C 0.816 176.338 175.510 0.020 0.000 1.183 46 N CA 1.217 54.277 53.050 0.016 0.000 0.768 46 N CB -0.249 38.245 38.487 0.011 0.000 1.158 46 N HN 1.129 nan 8.380 nan 0.000 0.569 47 G N -1.006 107.811 108.800 0.027 0.000 2.227 47 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.168 47 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.168 47 G C -0.412 174.507 174.900 0.030 0.000 1.006 47 G CA 0.110 45.230 45.100 0.032 0.000 0.684 47 G HN 0.515 nan 8.290 nan 0.000 0.489 48 E N 1.105 121.321 120.200 0.027 0.000 2.129 48 E HA 0.473 4.822 4.350 -0.002 0.000 0.268 48 E C 0.224 176.840 176.600 0.028 0.000 0.900 48 E CA -0.685 55.729 56.400 0.024 0.000 0.755 48 E CB 0.704 30.414 29.700 0.017 0.000 1.117 48 E HN 0.267 nan 8.360 nan 0.000 0.410 49 K N 2.337 122.754 120.400 0.029 0.000 2.276 49 K HA 0.200 4.519 4.320 -0.002 0.000 0.259 49 K C -0.994 175.624 176.600 0.030 0.000 1.001 49 K CA 0.339 56.647 56.287 0.035 0.000 0.927 49 K CB 0.813 33.334 32.500 0.036 0.000 0.969 49 K HN 0.455 nan 8.250 nan 0.000 0.490 50 T N 1.252 115.829 114.554 0.039 0.000 3.295 50 T HA 0.227 4.576 4.350 -0.002 0.000 0.331 50 T C -1.414 173.318 174.700 0.053 0.000 1.142 50 T CA -0.763 61.357 62.100 0.032 0.000 1.078 50 T CB 1.494 70.380 68.868 0.031 0.000 1.150 50 T HN 0.240 nan 8.240 nan 0.000 0.465 51 V N 4.407 124.347 119.914 0.043 0.000 2.284 51 V HA 0.383 4.502 4.120 -0.002 0.000 0.274 51 V C -0.218 175.910 176.094 0.058 0.000 1.023 51 V CA -0.688 61.668 62.300 0.094 0.000 0.808 51 V CB 0.594 32.498 31.823 0.134 0.000 1.035 51 V HN 0.737 nan 8.190 nan 0.000 0.445 52 L N 4.856 126.146 121.223 0.112 0.000 2.281 52 L HA 0.459 4.797 4.340 -0.002 0.000 0.285 52 L C 1.019 178.011 176.870 0.204 0.000 1.074 52 L CA -0.323 54.563 54.840 0.077 0.000 0.817 52 L CB 0.732 42.833 42.059 0.069 0.000 1.168 52 L HN 0.621 nan 8.230 nan 0.000 0.434 53 H N 2.691 121.746 119.070 -0.026 0.000 2.276 53 H HA 0.048 4.602 4.556 -0.002 0.000 0.324 53 H C 1.262 176.542 175.328 -0.080 0.000 1.093 53 H CA 0.808 56.832 56.048 -0.041 0.000 1.539 53 H CB -0.005 29.772 29.762 0.025 0.000 1.479 53 H HN 0.487 nan 8.280 nan 0.000 0.582 54 L N 0.439 121.733 121.223 0.118 0.000 2.375 54 L HA 0.274 4.613 4.340 -0.002 0.000 0.215 54 L C 0.298 177.167 176.870 -0.001 0.000 1.108 54 L CA 0.812 55.676 54.840 0.041 0.000 0.830 54 L CB -0.207 41.886 42.059 0.057 0.000 0.959 54 L HN 0.073 nan 8.230 nan 0.000 0.457 55 I N 2.351 122.918 120.570 -0.005 0.000 2.337 55 I HA 0.207 4.375 4.170 -0.002 0.000 0.291 55 I C -1.869 174.251 176.117 0.005 0.000 1.046 55 I CA -1.896 59.401 61.300 -0.005 0.000 1.324 55 I CB 0.642 38.634 38.000 -0.014 0.000 1.409 55 I HN 0.023 nan 8.210 nan 0.000 0.494 56 P HA -0.064 nan 4.420 nan 0.000 0.263 56 P C 0.281 177.619 177.300 0.065 0.000 1.168 56 P CA 0.457 63.582 63.100 0.041 0.000 0.759 56 P CB 0.441 32.168 31.700 0.045 0.000 0.782 57 S N 2.158 117.924 115.700 0.109 0.000 2.723 57 S HA -0.019 4.449 4.470 -0.002 0.000 0.231 57 S C 1.776 176.427 174.600 0.085 0.000 0.967 57 S CA 0.956 59.225 58.200 0.115 0.000 0.958 57 S CB -0.635 62.667 63.200 0.169 0.000 0.778 57 S HN 0.713 nan 8.310 nan 0.000 0.537 58 G N 0.430 109.273 108.800 0.071 0.000 3.088 58 G HA2 0.075 4.034 3.960 -0.002 0.000 0.217 58 G HA3 0.075 4.034 3.960 -0.002 0.000 0.217 58 G C 1.060 175.979 174.900 0.031 0.000 1.159 58 G CA -0.281 44.851 45.100 0.054 0.000 0.760 58 G HN 0.450 nan 8.290 nan 0.000 0.550 59 I N 0.630 121.218 120.570 0.030 0.000 2.264 59 I HA -0.081 4.088 4.170 -0.002 0.000 0.248 59 I C 1.716 177.838 176.117 0.009 0.000 1.111 59 I CA 0.843 62.153 61.300 0.016 0.000 1.382 59 I CB 0.077 38.085 38.000 0.013 0.000 1.060 59 I HN 0.034 nan 8.210 nan 0.000 0.418 60 L N 1.371 122.604 121.223 0.016 0.000 2.801 60 L HA 0.133 4.472 4.340 -0.002 0.000 0.250 60 L C 0.261 177.134 176.870 0.006 0.000 1.222 60 L CA 0.706 55.553 54.840 0.011 0.000 1.054 60 L CB -1.019 41.051 42.059 0.018 0.000 1.330 60 L HN 0.084 nan 8.230 nan 0.000 0.426 61 R N -1.293 119.206 120.500 -0.001 0.000 2.533 61 R HA 0.162 4.500 4.340 -0.002 0.000 0.288 61 R C 0.574 176.860 176.300 -0.025 0.000 1.039 61 R CA -0.562 55.532 56.100 -0.011 0.000 0.909 61 R CB 1.949 32.244 30.300 -0.008 0.000 1.195 61 R HN -0.178 nan 8.270 nan 0.000 0.438 62 E N 2.457 122.639 120.200 -0.030 0.000 2.012 62 E HA -0.229 4.119 4.350 -0.002 0.000 0.197 62 E C 1.471 178.036 176.600 -0.057 0.000 1.007 62 E CA 2.358 58.734 56.400 -0.039 0.000 0.816 62 E CB 0.082 29.760 29.700 -0.037 0.000 0.762 62 E HN 0.667 nan 8.360 nan 0.000 0.451 63 N N 0.445 119.103 118.700 -0.069 0.000 2.205 63 N HA -0.116 4.622 4.740 -0.002 0.000 0.186 63 N C 0.212 175.646 175.510 -0.127 0.000 1.015 63 N CA 1.034 54.024 53.050 -0.100 0.000 0.862 63 N CB -0.699 37.724 38.487 -0.107 0.000 0.986 63 N HN 0.066 nan 8.380 nan 0.000 0.429 64 V N 1.801 121.655 119.914 -0.099 0.000 2.488 64 V HA 0.145 4.264 4.120 -0.002 0.000 0.277 64 V C 0.190 176.229 176.094 -0.093 0.000 1.046 64 V CA -0.437 61.798 62.300 -0.109 0.000 0.986 64 V CB 0.837 32.627 31.823 -0.054 0.000 0.989 64 V HN 0.150 nan 8.190 nan 0.000 0.475 65 T N 3.832 118.300 114.554 -0.145 0.000 2.723 65 T HA 0.238 4.586 4.350 -0.002 0.000 0.297 65 T C 0.382 175.107 174.700 0.041 0.000 0.925 65 T CA -0.189 61.874 62.100 -0.061 0.000 1.030 65 T CB 0.456 69.265 68.868 -0.099 0.000 0.905 65 T HN 0.660 nan 8.240 nan 0.000 0.502 66 S N 3.842 119.568 115.700 0.043 0.000 2.513 66 S HA 0.523 4.991 4.470 -0.002 0.000 0.276 66 S C 0.222 174.866 174.600 0.073 0.000 1.254 66 S CA -0.704 57.531 58.200 0.059 0.000 1.053 66 S CB 0.279 63.503 63.200 0.039 0.000 0.958 66 S HN 0.527 nan 8.310 nan 0.000 0.491 67 I N 2.650 123.267 120.570 0.078 0.000 2.957 67 I HA 0.598 4.767 4.170 -0.002 0.000 0.310 67 I C -0.814 175.336 176.117 0.055 0.000 1.063 67 I CA -1.327 60.014 61.300 0.068 0.000 1.033 67 I CB 1.918 39.956 38.000 0.063 0.000 1.230 67 I HN 0.552 nan 8.210 nan 0.000 0.447 68 I N 0.541 121.145 120.570 0.056 0.000 2.497 68 I HA 0.691 4.859 4.170 -0.002 0.000 0.284 68 I C 0.041 176.202 176.117 0.074 0.000 1.060 68 I CA -0.062 61.273 61.300 0.058 0.000 1.071 68 I CB 1.311 39.334 38.000 0.038 0.000 1.216 68 I HN 0.522 nan 8.210 nan 0.000 0.442 69 G N 4.891 113.757 108.800 0.109 0.000 2.684 69 G HA2 0.053 4.012 3.960 -0.002 0.000 0.255 69 G HA3 0.053 4.012 3.960 -0.002 0.000 0.255 69 G C 0.846 175.812 174.900 0.110 0.000 1.219 69 G CA -0.059 45.117 45.100 0.128 0.000 0.901 69 G HN 0.921 nan 8.290 nan 0.000 0.548 70 N N -0.262 118.503 118.700 0.108 0.000 2.348 70 N HA -0.109 4.630 4.740 -0.002 0.000 0.185 70 N C 1.745 177.320 175.510 0.109 0.000 1.019 70 N CA 1.218 54.323 53.050 0.091 0.000 0.880 70 N CB -0.249 38.289 38.487 0.086 0.000 0.965 70 N HN 0.499 nan 8.380 nan 0.000 0.437 71 G N 0.735 109.624 108.800 0.149 0.000 3.061 71 G HA2 0.227 4.186 3.960 -0.002 0.000 0.208 71 G HA3 0.227 4.186 3.960 -0.002 0.000 0.208 71 G C 0.224 175.239 174.900 0.191 0.000 1.175 71 G CA -0.179 45.036 45.100 0.193 0.000 0.812 71 G HN 0.181 nan 8.290 nan 0.000 0.523 72 V N 0.755 120.731 119.914 0.104 0.000 2.630 72 V HA 0.432 4.551 4.120 -0.002 0.000 0.305 72 V C 0.212 176.262 176.094 -0.073 0.000 1.046 72 V CA -1.035 61.291 62.300 0.042 0.000 0.934 72 V CB 1.871 33.714 31.823 0.034 0.000 1.003 72 V HN 0.123 nan 8.190 nan 0.000 0.451 73 V N 2.993 122.803 119.914 -0.173 0.000 2.407 73 V HA 0.644 4.763 4.120 -0.002 0.000 0.278 73 V C -0.528 175.522 176.094 -0.074 0.000 1.037 73 V CA -0.576 61.578 62.300 -0.244 0.000 0.900 73 V CB 1.137 32.674 31.823 -0.476 0.000 0.983 73 V HN 0.616 nan 8.190 nan 0.000 0.459 74 L N 4.516 125.713 121.223 -0.042 0.000 2.298 74 L HA 0.627 4.966 4.340 -0.002 0.000 0.284 74 L C 0.277 177.144 176.870 -0.003 0.000 1.013 74 L CA 0.141 54.978 54.840 -0.006 0.000 0.824 74 L CB 1.645 43.697 42.059 -0.012 0.000 1.221 74 L HN 0.878 nan 8.230 nan 0.000 0.418 75 S N 6.590 122.290 115.700 -0.000 0.000 2.411 75 S HA 0.445 4.913 4.470 -0.002 0.000 0.294 75 S C -1.742 172.799 174.600 -0.099 0.000 1.115 75 S CA -1.245 56.922 58.200 -0.055 0.000 1.071 75 S CB 0.925 64.041 63.200 -0.139 0.000 0.967 75 S HN 0.587 nan 8.310 nan 0.000 0.488 76 P HA -0.151 nan 4.420 nan 0.000 0.213 76 P C 1.518 178.764 177.300 -0.090 0.000 1.170 76 P CA 1.930 64.989 63.100 -0.069 0.000 0.902 76 P CB 0.001 31.666 31.700 -0.057 0.000 0.789 77 A N -0.080 122.681 122.820 -0.099 0.000 1.884 77 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 77 A C 2.365 179.865 177.584 -0.141 0.000 1.197 77 A CA 2.910 54.885 52.037 -0.104 0.000 0.637 77 A CB -1.794 17.148 19.000 -0.097 0.000 0.827 77 A HN 0.218 nan 8.150 nan 0.000 0.450 78 A N -0.713 121.970 122.820 -0.227 0.000 1.873 78 A HA -0.116 4.202 4.320 -0.002 0.000 0.218 78 A C 2.172 179.652 177.584 -0.174 0.000 1.193 78 A CA 2.031 53.886 52.037 -0.303 0.000 0.629 78 A CB -0.810 17.807 19.000 -0.639 0.000 0.826 78 A HN 0.784 nan 8.150 nan 0.000 0.447 79 L N -0.870 120.275 121.223 -0.130 0.000 1.970 79 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 79 L C 2.440 179.266 176.870 -0.073 0.000 1.071 79 L CA 2.465 57.257 54.840 -0.081 0.000 0.751 79 L CB -0.671 41.354 42.059 -0.056 0.000 0.889 79 L HN 0.349 nan 8.230 nan 0.000 0.432 80 M N -0.388 119.170 119.600 -0.070 0.000 2.106 80 M HA -0.256 4.222 4.480 -0.002 0.000 0.259 80 M C 2.240 178.501 176.300 -0.064 0.000 1.068 80 M CA 1.620 56.885 55.300 -0.059 0.000 1.100 80 M CB -1.493 31.074 32.600 -0.056 0.000 1.351 80 M HN 0.350 nan 8.290 nan 0.000 0.404 81 K N 0.152 120.505 120.400 -0.077 0.000 2.026 81 K HA -0.169 4.149 4.320 -0.002 0.000 0.208 81 K C 1.978 178.528 176.600 -0.082 0.000 1.048 81 K CA 1.305 57.546 56.287 -0.076 0.000 0.929 81 K CB -0.043 32.406 32.500 -0.084 0.000 0.713 81 K HN 0.338 nan 8.250 nan 0.000 0.439 82 E N 0.244 120.385 120.200 -0.097 0.000 2.150 82 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 82 E C 2.090 178.646 176.600 -0.074 0.000 0.985 82 E CA 1.024 57.360 56.400 -0.106 0.000 0.814 82 E CB 0.016 29.647 29.700 -0.116 0.000 0.752 82 E HN 0.392 nan 8.360 nan 0.000 0.466 83 M N 0.455 120.020 119.600 -0.060 0.000 2.065 83 M HA -0.209 4.270 4.480 -0.002 0.000 0.259 83 M C 2.317 178.593 176.300 -0.041 0.000 1.071 83 M CA 1.428 56.702 55.300 -0.044 0.000 1.109 83 M CB -0.318 32.259 32.600 -0.038 0.000 1.313 83 M HN -0.126 nan 8.290 nan 0.000 0.408 84 K N 0.787 121.161 120.400 -0.043 0.000 2.015 84 K HA -0.203 4.116 4.320 -0.002 0.000 0.216 84 K C 1.726 178.303 176.600 -0.037 0.000 1.052 84 K CA 1.902 58.166 56.287 -0.037 0.000 0.937 84 K CB -0.781 31.696 32.500 -0.038 0.000 0.719 84 K HN 0.513 nan 8.250 nan 0.000 0.446 85 E N 0.570 120.743 120.200 -0.045 0.000 2.130 85 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 85 E C 2.171 178.748 176.600 -0.039 0.000 0.998 85 E CA 0.914 57.287 56.400 -0.045 0.000 0.806 85 E CB -0.126 29.537 29.700 -0.061 0.000 0.738 85 E HN 0.262 nan 8.360 nan 0.000 0.459 86 L N 0.546 121.745 121.223 -0.040 0.000 2.179 86 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 86 L C 2.285 179.141 176.870 -0.024 0.000 1.096 86 L CA 0.813 55.635 54.840 -0.031 0.000 0.779 86 L CB -0.254 41.786 42.059 -0.031 0.000 0.922 86 L HN 0.126 nan 8.230 nan 0.000 0.443 87 E N 0.323 120.508 120.200 -0.025 0.000 2.028 87 E HA -0.219 4.129 4.350 -0.002 0.000 0.191 87 E C 1.553 178.141 176.600 -0.019 0.000 0.988 87 E CA 1.313 57.700 56.400 -0.021 0.000 0.799 87 E CB -0.002 29.685 29.700 -0.022 0.000 0.755 87 E HN 0.377 nan 8.360 nan 0.000 0.447 88 D N 0.162 120.550 120.400 -0.021 0.000 2.315 88 D HA -0.138 4.501 4.640 -0.002 0.000 0.211 88 D C 1.230 177.521 176.300 -0.016 0.000 0.977 88 D CA 0.918 54.907 54.000 -0.018 0.000 0.894 88 D CB -0.086 40.703 40.800 -0.019 0.000 0.910 88 D HN 0.079 nan 8.370 nan 0.000 0.490 89 R N -0.993 119.498 120.500 -0.016 0.000 2.393 89 R HA 0.272 4.610 4.340 -0.002 0.000 0.244 89 R C 1.147 177.440 176.300 -0.011 0.000 0.920 89 R CA 0.439 56.532 56.100 -0.013 0.000 1.076 89 R CB 0.734 31.027 30.300 -0.013 0.000 1.119 89 R HN 0.118 nan 8.270 nan 0.000 0.524 90 G N 1.286 110.079 108.800 -0.012 0.000 2.175 90 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.244 90 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.244 90 G C -0.031 174.862 174.900 -0.012 0.000 0.982 90 G CA -0.396 44.697 45.100 -0.012 0.000 0.641 90 G HN 0.149 nan 8.290 nan 0.000 0.527 91 I N 2.722 123.285 120.570 -0.013 0.000 2.301 91 I HA 0.315 4.484 4.170 -0.002 0.000 0.292 91 I C -1.233 174.876 176.117 -0.014 0.000 1.046 91 I CA -2.521 58.771 61.300 -0.012 0.000 1.282 91 I CB 1.223 39.217 38.000 -0.011 0.000 1.409 91 I HN -0.105 nan 8.210 nan 0.000 0.484 92 P HA -0.007 nan 4.420 nan 0.000 0.277 92 P C 1.392 178.685 177.300 -0.012 0.000 1.617 92 P CA 0.174 63.265 63.100 -0.014 0.000 0.829 92 P CB 0.065 31.756 31.700 -0.015 0.000 1.774 93 V N 1.831 121.737 119.914 -0.012 0.000 2.233 93 V HA -0.353 3.766 4.120 -0.002 0.000 0.256 93 V C 2.643 178.732 176.094 -0.007 0.000 1.069 93 V CA 2.440 64.734 62.300 -0.010 0.000 1.054 93 V CB -1.084 30.730 31.823 -0.015 0.000 0.664 93 V HN 0.332 nan 8.190 nan 0.000 0.453 94 R N -0.545 119.950 120.500 -0.009 0.000 2.226 94 R HA -0.243 4.095 4.340 -0.002 0.000 0.246 94 R C 2.124 178.422 176.300 -0.004 0.000 1.161 94 R CA 1.944 58.040 56.100 -0.006 0.000 0.997 94 R CB -0.300 29.994 30.300 -0.009 0.000 0.870 94 R HN 0.699 nan 8.270 nan 0.000 0.465 95 E N -0.583 119.613 120.200 -0.006 0.000 2.140 95 E HA -0.011 4.337 4.350 -0.002 0.000 0.191 95 E C 1.978 178.575 176.600 -0.005 0.000 0.973 95 E CA 0.463 56.858 56.400 -0.007 0.000 0.829 95 E CB 0.212 29.905 29.700 -0.012 0.000 0.781 95 E HN 0.247 nan 8.360 nan 0.000 0.466 96 R N 0.205 120.702 120.500 -0.005 0.000 2.080 96 R HA 0.079 4.418 4.340 -0.002 0.000 0.222 96 R C 0.453 176.760 176.300 0.012 0.000 1.107 96 R CA -0.018 56.080 56.100 -0.004 0.000 0.980 96 R CB -0.121 30.174 30.300 -0.008 0.000 0.879 96 R HN 0.043 nan 8.270 nan 0.000 0.439 97 L N 1.927 123.158 121.223 0.013 0.000 2.455 97 L HA 0.178 4.517 4.340 -0.002 0.000 0.272 97 L C -0.540 176.351 176.870 0.034 0.000 1.174 97 L CA 0.678 55.532 54.840 0.023 0.000 0.869 97 L CB 0.467 42.535 42.059 0.015 0.000 1.130 97 L HN -0.005 nan 8.230 nan 0.000 0.474 98 L N 5.583 126.835 121.223 0.048 0.000 2.301 98 L HA 0.705 5.043 4.340 -0.002 0.000 0.264 98 L C -1.205 175.698 176.870 0.054 0.000 1.016 98 L CA -1.164 53.710 54.840 0.057 0.000 0.821 98 L CB 2.054 44.160 42.059 0.078 0.000 1.346 98 L HN 0.636 nan 8.230 nan 0.000 0.429 99 L N -1.022 120.237 121.223 0.060 0.000 2.591 99 L HA 0.472 4.811 4.340 -0.002 0.000 0.257 99 L C -0.528 176.386 176.870 0.074 0.000 0.935 99 L CA -0.423 54.453 54.840 0.060 0.000 0.873 99 L CB 1.605 43.693 42.059 0.049 0.000 1.397 99 L HN 0.405 nan 8.230 nan 0.000 0.414 100 S N 0.728 116.468 115.700 0.067 0.000 2.537 100 S HA 0.173 4.641 4.470 -0.002 0.000 0.286 100 S C 1.028 175.669 174.600 0.068 0.000 1.299 100 S CA 0.505 58.748 58.200 0.071 0.000 1.067 100 S CB 0.355 63.595 63.200 0.065 0.000 0.864 100 S HN 0.870 nan 8.310 nan 0.000 0.494 101 E N 3.967 124.223 120.200 0.092 0.000 2.204 101 E HA -0.102 4.247 4.350 -0.002 0.000 0.194 101 E C 1.802 178.396 176.600 -0.010 0.000 0.989 101 E CA 1.149 57.598 56.400 0.080 0.000 0.824 101 E CB -0.184 29.618 29.700 0.170 0.000 0.756 101 E HN 0.723 nan 8.360 nan 0.000 0.477 102 A N 1.011 123.845 122.820 0.023 0.000 2.178 102 A HA 0.064 4.383 4.320 -0.002 0.000 0.211 102 A C 0.977 178.567 177.584 0.009 0.000 1.157 102 A CA -0.277 51.769 52.037 0.014 0.000 0.780 102 A CB -0.135 18.888 19.000 0.039 0.000 0.828 102 A HN 0.274 nan 8.150 nan 0.000 0.476 103 C N 3.223 122.529 119.300 0.010 0.000 2.601 103 C HA 0.241 4.700 4.460 -0.002 0.000 0.405 103 C C -1.877 173.103 174.990 -0.016 0.000 1.441 103 C CA -1.114 57.906 59.018 0.002 0.000 1.555 103 C CB -0.765 26.978 27.740 0.006 0.000 2.450 103 C HN 0.440 nan 8.230 nan 0.000 0.614 104 P HA 0.135 nan 4.420 nan 0.000 0.268 104 P C -0.741 176.550 177.300 -0.015 0.000 1.208 104 P CA 0.273 63.362 63.100 -0.019 0.000 0.777 104 P CB 0.593 32.271 31.700 -0.037 0.000 0.875 105 L N 2.706 123.946 121.223 0.028 0.000 2.334 105 L HA 0.435 4.774 4.340 -0.002 0.000 0.277 105 L C 0.717 177.616 176.870 0.048 0.000 1.075 105 L CA -0.703 54.155 54.840 0.029 0.000 0.804 105 L CB 0.503 42.593 42.059 0.052 0.000 1.174 105 L HN 0.215 nan 8.230 nan 0.000 0.438 106 I N 4.344 124.916 120.570 0.004 0.000 2.337 106 I HA 0.301 4.469 4.170 -0.002 0.000 0.285 106 I C 0.012 176.000 176.117 -0.215 0.000 1.041 106 I CA -0.178 61.134 61.300 0.020 0.000 1.199 106 I CB 0.572 38.625 38.000 0.088 0.000 1.370 106 I HN 0.427 nan 8.210 nan 0.000 0.470 107 L N 4.096 124.934 121.223 -0.642 0.000 2.544 107 L HA 0.376 4.715 4.340 -0.002 0.000 0.256 107 L C 1.215 177.824 176.870 -0.435 0.000 1.097 107 L CA -0.761 53.798 54.840 -0.468 0.000 0.812 107 L CB 0.698 42.514 42.059 -0.406 0.000 1.440 107 L HN 0.465 nan 8.230 nan 0.000 0.496 108 D N -0.365 119.925 120.400 -0.183 0.000 2.117 108 D HA -0.203 4.435 4.640 -0.002 0.000 0.197 108 D C 1.879 178.156 176.300 -0.038 0.000 0.987 108 D CA 1.727 55.688 54.000 -0.065 0.000 0.829 108 D CB -0.089 40.725 40.800 0.024 0.000 0.961 108 D HN 0.612 nan 8.370 nan 0.000 0.460 109 Y N 0.056 120.316 120.300 -0.067 0.000 2.256 109 Y HA -0.140 4.409 4.550 -0.002 0.000 0.288 109 Y C 2.072 178.024 175.900 0.087 0.000 1.155 109 Y CA 1.310 59.406 58.100 -0.006 0.000 1.203 109 Y CB -1.564 36.883 38.460 -0.021 0.000 0.980 109 Y HN 0.221 nan 8.280 nan 0.000 0.530 110 H N -0.379 118.408 119.070 -0.471 0.000 2.489 110 H HA -0.084 4.471 4.556 -0.002 0.000 0.295 110 H C 1.893 177.152 175.328 -0.114 0.000 1.082 110 H CA 0.941 56.815 56.048 -0.291 0.000 1.295 110 H CB 0.206 29.750 29.762 -0.362 0.000 1.380 110 H HN 0.369 nan 8.280 nan 0.000 0.548 111 V N 0.403 120.336 119.914 0.033 0.000 2.500 111 V HA -0.100 4.019 4.120 -0.002 0.000 0.243 111 V C 2.656 178.766 176.094 0.026 0.000 1.039 111 V CA 1.107 63.424 62.300 0.028 0.000 1.053 111 V CB -0.656 31.184 31.823 0.030 0.000 0.695 111 V HN 0.467 nan 8.190 nan 0.000 0.463 112 A N 0.397 123.243 122.820 0.042 0.000 1.873 112 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 112 A C 2.260 179.833 177.584 -0.019 0.000 1.193 112 A CA 2.178 54.233 52.037 0.031 0.000 0.629 112 A CB -0.723 18.324 19.000 0.078 0.000 0.826 112 A HN 0.453 nan 8.150 nan 0.000 0.447 113 L N -0.825 120.407 121.223 0.014 0.000 1.989 113 L HA -0.220 4.119 4.340 -0.002 0.000 0.211 113 L C 2.595 179.431 176.870 -0.056 0.000 1.071 113 L CA 1.919 56.725 54.840 -0.056 0.000 0.749 113 L CB -0.738 41.370 42.059 0.081 0.000 0.890 113 L HN 0.495 nan 8.230 nan 0.000 0.431 114 D N 0.221 120.618 120.400 -0.004 0.000 2.126 114 D HA -0.227 4.412 4.640 -0.002 0.000 0.190 114 D C 1.759 178.052 176.300 -0.011 0.000 1.001 114 D CA 1.719 55.716 54.000 -0.005 0.000 0.841 114 D CB -0.062 40.734 40.800 -0.006 0.000 0.949 114 D HN 0.251 nan 8.370 nan 0.000 0.446 115 N N 0.503 119.193 118.700 -0.015 0.000 2.018 115 N HA -0.165 4.574 4.740 -0.002 0.000 0.196 115 N C 1.782 177.288 175.510 -0.007 0.000 1.043 115 N CA 1.994 55.038 53.050 -0.010 0.000 0.856 115 N CB -0.792 37.691 38.487 -0.007 0.000 1.042 115 N HN 0.257 nan 8.380 nan 0.000 0.423 116 A N 1.392 124.178 122.820 -0.057 0.000 1.873 116 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 116 A C 2.184 179.844 177.584 0.127 0.000 1.193 116 A CA 1.564 53.567 52.037 -0.057 0.000 0.629 116 A CB -0.516 18.207 19.000 -0.461 0.000 0.826 116 A HN 0.246 nan 8.150 nan 0.000 0.447 117 R N -0.937 119.631 120.500 0.114 0.000 2.083 117 R HA -0.171 4.167 4.340 -0.002 0.000 0.237 117 R C 2.171 178.551 176.300 0.134 0.000 1.137 117 R CA 1.587 57.834 56.100 0.244 0.000 0.951 117 R CB -0.416 29.989 30.300 0.174 0.000 0.851 117 R HN 0.619 nan 8.270 nan 0.000 0.434 118 E N 1.092 121.328 120.200 0.060 0.000 2.209 118 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 118 E C 1.767 178.389 176.600 0.036 0.000 0.993 118 E CA 1.402 57.813 56.400 0.019 0.000 0.819 118 E CB 0.070 29.765 29.700 -0.008 0.000 0.745 118 E HN 0.082 nan 8.360 nan 0.000 0.477 119 K N -0.270 120.171 120.400 0.067 0.000 1.991 119 K HA 0.032 4.350 4.320 -0.002 0.000 0.207 119 K C 1.966 178.610 176.600 0.074 0.000 1.045 119 K CA 1.335 57.662 56.287 0.067 0.000 0.937 119 K CB -0.543 32.007 32.500 0.083 0.000 0.720 119 K HN 0.113 nan 8.250 nan 0.000 0.438 120 A N 1.358 124.248 122.820 0.118 0.000 1.927 120 A HA -0.260 4.058 4.320 -0.002 0.000 0.220 120 A C 2.043 179.660 177.584 0.055 0.000 1.185 120 A CA 2.088 54.178 52.037 0.088 0.000 0.639 120 A CB -0.700 18.378 19.000 0.130 0.000 0.820 120 A HN 0.401 nan 8.150 nan 0.000 0.451 121 R N -0.971 119.563 120.500 0.055 0.000 2.293 121 R HA 0.053 4.392 4.340 -0.002 0.000 0.219 121 R C 1.832 178.151 176.300 0.032 0.000 1.091 121 R CA 0.450 56.572 56.100 0.036 0.000 1.004 121 R CB -0.637 29.671 30.300 0.014 0.000 0.865 121 R HN 0.693 nan 8.270 nan 0.000 0.469 122 G N 0.834 109.652 108.800 0.030 0.000 2.692 122 G HA2 -0.500 3.459 3.960 -0.002 0.000 0.339 122 G HA3 -0.500 3.459 3.960 -0.002 0.000 0.339 122 G C 1.105 176.022 174.900 0.029 0.000 1.226 122 G CA 1.142 46.258 45.100 0.027 0.000 0.979 122 G HN 0.434 nan 8.290 nan 0.000 0.549 123 A N 0.984 123.825 122.820 0.035 0.000 1.865 123 A HA -0.000 4.318 4.320 -0.002 0.000 0.217 123 A C 1.963 179.587 177.584 0.067 0.000 1.191 123 A CA 3.060 55.123 52.037 0.045 0.000 0.623 123 A CB -0.635 18.390 19.000 0.042 0.000 0.826 123 A HN 1.506 nan 8.150 nan 0.000 0.444 124 K N 0.688 121.137 120.400 0.081 0.000 3.358 124 K HA 0.472 4.791 4.320 -0.002 0.000 0.297 124 K C 0.076 176.715 176.600 0.065 0.000 1.064 124 K CA 0.295 56.669 56.287 0.144 0.000 1.144 124 K CB -0.625 31.976 32.500 0.169 0.000 1.289 124 K HN 0.275 nan 8.250 nan 0.000 0.372 125 A N 1.904 124.739 122.820 0.026 0.000 2.444 125 A HA 0.175 4.494 4.320 -0.002 0.000 0.273 125 A C 1.039 178.519 177.584 -0.173 0.000 1.136 125 A CA -0.584 51.418 52.037 -0.059 0.000 0.799 125 A CB -0.220 18.768 19.000 -0.020 0.000 1.081 125 A HN 0.593 nan 8.150 nan 0.000 0.509 126 I N 2.379 122.728 120.570 -0.368 0.000 2.045 126 I HA -0.056 4.113 4.170 -0.002 0.000 0.233 126 I C 1.690 177.652 176.117 -0.257 0.000 1.048 126 I CA 1.847 62.792 61.300 -0.592 0.000 1.313 126 I CB -0.282 37.392 38.000 -0.544 0.000 1.043 126 I HN 0.862 nan 8.210 nan 0.000 0.393 127 G N 0.832 109.532 108.800 -0.167 0.000 2.398 127 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.221 127 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.221 127 G C -0.007 174.842 174.900 -0.085 0.000 1.112 127 G CA -0.481 44.562 45.100 -0.094 0.000 0.823 127 G HN 0.177 nan 8.290 nan 0.000 0.487 128 T N 1.095 115.596 114.554 -0.088 0.000 2.900 128 T HA 0.368 4.717 4.350 -0.002 0.000 0.307 128 T C 2.085 176.748 174.700 -0.062 0.000 1.065 128 T CA 0.911 62.967 62.100 -0.074 0.000 1.105 128 T CB 0.852 69.679 68.868 -0.069 0.000 0.979 128 T HN 0.752 nan 8.240 nan 0.000 0.544 129 T N -0.382 114.130 114.554 -0.070 0.000 3.163 129 T HA 0.177 4.525 4.350 -0.002 0.000 0.260 129 T C 1.681 176.339 174.700 -0.071 0.000 1.156 129 T CA 0.427 62.481 62.100 -0.077 0.000 1.072 129 T CB -0.481 68.322 68.868 -0.107 0.000 0.937 129 T HN 1.071 nan 8.240 nan 0.000 0.528 130 G N 2.255 111.018 108.800 -0.061 0.000 2.168 130 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.257 130 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.257 130 G C 0.643 175.514 174.900 -0.048 0.000 0.997 130 G CA 0.021 45.097 45.100 -0.039 0.000 0.708 130 G HN 0.528 nan 8.290 nan 0.000 0.520 131 R N 0.133 120.556 120.500 -0.129 0.000 2.702 131 R HA 0.394 4.733 4.340 -0.002 0.000 0.314 131 R C 1.776 177.970 176.300 -0.177 0.000 1.152 131 R CA -0.019 55.928 56.100 -0.256 0.000 1.097 131 R CB -0.322 29.531 30.300 -0.745 0.000 1.343 131 R HN 1.231 nan 8.270 nan 0.000 0.575 132 G N 1.653 110.419 108.800 -0.057 0.000 2.256 132 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.279 132 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.279 132 G C 1.154 176.031 174.900 -0.039 0.000 0.998 132 G CA 0.620 45.712 45.100 -0.014 0.000 0.720 132 G HN 0.317 nan 8.290 nan 0.000 0.521 133 I N 1.144 121.672 120.570 -0.069 0.000 2.091 133 I HA -0.196 3.973 4.170 -0.002 0.000 0.239 133 I C 3.070 179.221 176.117 0.057 0.000 1.061 133 I CA 2.136 63.417 61.300 -0.032 0.000 1.317 133 I CB -1.819 36.195 38.000 0.024 0.000 1.031 133 I HN 0.266 nan 8.210 nan 0.000 0.401 134 G N 2.046 110.893 108.800 0.079 0.000 2.553 134 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 134 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 134 G C -0.442 174.488 174.900 0.049 0.000 1.195 134 G CA 1.047 46.208 45.100 0.101 0.000 0.779 134 G HN 0.318 nan 8.290 nan 0.000 0.577 135 P HA -0.032 nan 4.420 nan 0.000 0.216 135 P C 2.148 179.229 177.300 -0.364 0.000 1.150 135 P CA 1.954 64.978 63.100 -0.126 0.000 0.837 135 P CB -0.142 31.495 31.700 -0.105 0.000 0.786 136 A N -1.603 120.915 122.820 -0.504 0.000 1.873 136 A HA -0.216 4.103 4.320 -0.002 0.000 0.215 136 A C 2.050 179.500 177.584 -0.223 0.000 1.186 136 A CA 1.367 53.066 52.037 -0.562 0.000 0.616 136 A CB -1.908 16.903 19.000 -0.315 0.000 0.823 136 A HN 0.088 nan 8.150 nan 0.000 0.442 137 Y N 0.373 120.612 120.300 -0.101 0.000 2.165 137 Y HA -0.184 4.365 4.550 -0.002 0.000 0.286 137 Y C 2.505 178.390 175.900 -0.025 0.000 1.155 137 Y CA 1.446 59.525 58.100 -0.036 0.000 1.164 137 Y CB -0.396 38.055 38.460 -0.015 0.000 0.978 137 Y HN 0.427 nan 8.280 nan 0.000 0.513 138 E N 0.091 120.368 120.200 0.127 0.000 2.000 138 E HA -0.245 4.103 4.350 -0.002 0.000 0.199 138 E C 1.902 178.548 176.600 0.076 0.000 1.011 138 E CA 1.569 58.023 56.400 0.089 0.000 0.836 138 E CB -0.280 29.463 29.700 0.071 0.000 0.778 138 E HN 0.455 nan 8.360 nan 0.000 0.462 139 D N 0.461 120.896 120.400 0.058 0.000 2.172 139 D HA -0.222 4.417 4.640 -0.002 0.000 0.196 139 D C 1.903 178.243 176.300 0.067 0.000 0.999 139 D CA 1.095 55.155 54.000 0.100 0.000 0.856 139 D CB -0.194 40.684 40.800 0.129 0.000 0.934 139 D HN 0.185 nan 8.370 nan 0.000 0.453 140 K N 0.964 121.391 120.400 0.046 0.000 1.987 140 K HA -0.168 4.151 4.320 -0.002 0.000 0.216 140 K C 2.123 178.760 176.600 0.062 0.000 1.051 140 K CA 1.376 57.696 56.287 0.054 0.000 0.942 140 K CB -0.469 32.077 32.500 0.077 0.000 0.722 140 K HN -0.042 nan 8.250 nan 0.000 0.444 141 V N 1.050 121.010 119.914 0.077 0.000 2.626 141 V HA -0.120 3.999 4.120 -0.002 0.000 0.252 141 V C 2.208 178.327 176.094 0.042 0.000 1.067 141 V CA 1.866 64.203 62.300 0.061 0.000 1.081 141 V CB -0.383 31.480 31.823 0.065 0.000 0.686 141 V HN 0.533 nan 8.190 nan 0.000 0.468 142 A N -0.289 122.559 122.820 0.045 0.000 2.019 142 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 142 A C 1.451 179.039 177.584 0.006 0.000 1.164 142 A CA 1.186 53.239 52.037 0.027 0.000 0.644 142 A CB -0.298 18.727 19.000 0.043 0.000 0.805 142 A HN 0.686 nan 8.150 nan 0.000 0.449 143 R N -2.379 118.130 120.500 0.016 0.000 3.390 143 R HA -0.165 4.174 4.340 -0.002 0.000 0.280 143 R C 0.516 176.808 176.300 -0.012 0.000 1.126 143 R CA 1.012 57.114 56.100 0.003 0.000 0.757 143 R CB -1.980 28.317 30.300 -0.005 0.000 1.296 143 R HN 0.854 nan 8.270 nan 0.000 0.431 144 R N -1.878 118.626 120.500 0.006 0.000 2.555 144 R HA 0.168 4.507 4.340 -0.002 0.000 0.312 144 R C 0.628 176.960 176.300 0.052 0.000 0.938 144 R CA 0.213 56.315 56.100 0.003 0.000 1.112 144 R CB 0.584 30.871 30.300 -0.022 0.000 1.535 144 R HN 0.093 nan 8.270 nan 0.000 0.525 145 G N 2.316 111.154 108.800 0.064 0.000 2.378 145 G HA2 0.383 4.342 3.960 -0.002 0.000 0.255 145 G HA3 0.383 4.342 3.960 -0.002 0.000 0.255 145 G C -0.245 174.682 174.900 0.045 0.000 1.270 145 G CA -0.505 44.646 45.100 0.085 0.000 0.876 145 G HN 0.037 nan 8.290 nan 0.000 0.521 146 L N 2.355 123.608 121.223 0.051 0.000 2.380 146 L HA 0.415 4.754 4.340 -0.002 0.000 0.273 146 L C 0.964 177.850 176.870 0.028 0.000 1.138 146 L CA -0.165 54.671 54.840 -0.006 0.000 0.832 146 L CB 0.694 42.714 42.059 -0.065 0.000 1.124 146 L HN 0.474 nan 8.230 nan 0.000 0.454 147 R N 1.671 122.175 120.500 0.006 0.000 2.854 147 R HA 0.343 4.681 4.340 -0.002 0.000 0.271 147 R C 0.843 177.115 176.300 -0.047 0.000 0.996 147 R CA -0.991 55.102 56.100 -0.012 0.000 0.961 147 R CB 1.802 32.085 30.300 -0.029 0.000 1.182 147 R HN 0.308 nan 8.270 nan 0.000 0.479 148 V N 1.485 121.351 119.914 -0.080 0.000 2.277 148 V HA -0.311 3.808 4.120 -0.002 0.000 0.255 148 V C 2.225 178.035 176.094 -0.474 0.000 1.074 148 V CA 2.670 64.871 62.300 -0.164 0.000 1.058 148 V CB -0.739 31.023 31.823 -0.102 0.000 0.656 148 V HN 1.136 nan 8.190 nan 0.000 0.449 149 G N -1.065 107.396 108.800 -0.564 0.000 2.485 149 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.221 149 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.221 149 G C 1.223 175.712 174.900 -0.685 0.000 1.115 149 G CA 0.979 45.464 45.100 -1.026 0.000 0.751 149 G HN 0.570 nan 8.290 nan 0.000 0.567 150 D N 0.482 120.736 120.400 -0.242 0.000 2.218 150 D HA -0.055 4.583 4.640 -0.002 0.000 0.204 150 D C 2.503 178.907 176.300 0.173 0.000 0.976 150 D CA 0.417 54.430 54.000 0.022 0.000 0.853 150 D CB 0.006 40.864 40.800 0.097 0.000 0.939 150 D HN 0.340 nan 8.370 nan 0.000 0.481 151 L N 0.191 121.417 121.223 0.005 0.000 2.265 151 L HA -0.121 4.218 4.340 -0.002 0.000 0.215 151 L C 1.199 178.160 176.870 0.153 0.000 1.117 151 L CA 0.332 55.154 54.840 -0.029 0.000 0.782 151 L CB -0.389 41.608 42.059 -0.104 0.000 0.914 151 L HN -0.066 nan 8.230 nan 0.000 0.441 152 F N 0.276 120.258 119.950 0.053 0.000 2.743 152 F HA 0.065 4.591 4.527 -0.002 0.000 0.298 152 F C 0.690 176.518 175.800 0.046 0.000 1.287 152 F CA 0.067 58.088 58.000 0.036 0.000 1.436 152 F CB -1.160 37.863 39.000 0.039 0.000 1.099 152 F HN 0.094 nan 8.300 nan 0.000 0.516 153 D N -0.477 120.054 120.400 0.219 0.000 3.773 153 D HA -0.053 4.586 4.640 -0.002 0.000 0.213 153 D C 0.955 177.347 176.300 0.153 0.000 1.452 153 D CA 0.110 54.206 54.000 0.159 0.000 1.257 153 D CB -0.205 40.689 40.800 0.158 0.000 1.229 153 D HN 0.132 nan 8.370 nan 0.000 0.805 154 K N 0.149 120.608 120.400 0.098 0.000 2.207 154 K HA -0.251 4.068 4.320 -0.002 0.000 0.208 154 K C 1.598 178.284 176.600 0.144 0.000 1.046 154 K CA 1.737 58.069 56.287 0.075 0.000 0.929 154 K CB 0.229 32.724 32.500 -0.008 0.000 0.720 154 K HN 0.435 nan 8.250 nan 0.000 0.463 155 E N -0.174 120.095 120.200 0.116 0.000 2.007 155 E HA -0.216 4.132 4.350 -0.002 0.000 0.203 155 E C 2.270 178.951 176.600 0.136 0.000 1.020 155 E CA 2.075 58.539 56.400 0.108 0.000 0.845 155 E CB -0.383 29.365 29.700 0.080 0.000 0.779 155 E HN 0.530 nan 8.360 nan 0.000 0.466 156 T N -0.660 113.971 114.554 0.128 0.000 2.833 156 T HA -0.203 4.146 4.350 -0.002 0.000 0.269 156 T C 1.755 176.534 174.700 0.132 0.000 1.054 156 T CA 1.010 63.174 62.100 0.107 0.000 1.135 156 T CB -0.563 68.353 68.868 0.081 0.000 0.869 156 T HN 0.197 nan 8.240 nan 0.000 0.466 157 F N 2.854 122.831 119.950 0.046 0.000 2.043 157 F HA -0.077 4.448 4.527 -0.002 0.000 0.297 157 F C 2.693 178.540 175.800 0.079 0.000 1.121 157 F CA 1.731 59.760 58.000 0.048 0.000 1.199 157 F CB -0.782 38.241 39.000 0.040 0.000 0.968 157 F HN 0.265 nan 8.300 nan 0.000 0.478 158 A N -0.354 122.741 122.820 0.459 0.000 2.125 158 A HA -0.163 4.155 4.320 -0.002 0.000 0.219 158 A C 2.007 179.732 177.584 0.235 0.000 1.156 158 A CA 1.690 53.971 52.037 0.407 0.000 0.671 158 A CB -0.785 18.430 19.000 0.359 0.000 0.794 158 A HN 0.650 nan 8.150 nan 0.000 0.459 159 E N 0.070 120.338 120.200 0.113 0.000 2.028 159 E HA -0.166 4.182 4.350 -0.002 0.000 0.190 159 E C 1.973 178.542 176.600 -0.052 0.000 0.984 159 E CA 1.296 57.714 56.400 0.030 0.000 0.800 159 E CB -0.175 29.541 29.700 0.027 0.000 0.758 159 E HN 0.613 nan 8.360 nan 0.000 0.448 160 K N 0.835 121.179 120.400 -0.095 0.000 2.009 160 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 160 K C 2.274 178.763 176.600 -0.185 0.000 1.049 160 K CA 0.994 57.187 56.287 -0.156 0.000 0.929 160 K CB -0.338 32.028 32.500 -0.222 0.000 0.714 160 K HN -0.006 nan 8.250 nan 0.000 0.440 161 L N 1.881 122.964 121.223 -0.234 0.000 2.129 161 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 161 L C 2.211 178.998 176.870 -0.138 0.000 1.087 161 L CA 1.743 56.508 54.840 -0.125 0.000 0.757 161 L CB -0.284 41.830 42.059 0.092 0.000 0.896 161 L HN 0.004 nan 8.230 nan 0.000 0.434 162 K N 0.151 120.400 120.400 -0.253 0.000 2.002 162 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 162 K C 1.892 178.296 176.600 -0.327 0.000 1.048 162 K CA 2.099 58.029 56.287 -0.595 0.000 0.930 162 K CB -0.260 31.953 32.500 -0.479 0.000 0.714 162 K HN 0.593 nan 8.250 nan 0.000 0.438 163 E N -0.241 119.847 120.200 -0.188 0.000 2.017 163 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 163 E C 2.060 178.634 176.600 -0.044 0.000 0.997 163 E CA 1.545 57.884 56.400 -0.102 0.000 0.804 163 E CB -0.439 29.209 29.700 -0.087 0.000 0.757 163 E HN 0.025 nan 8.360 nan 0.000 0.448 164 V N 1.983 121.863 119.914 -0.056 0.000 2.250 164 V HA -0.348 3.771 4.120 -0.002 0.000 0.253 164 V C 2.497 178.594 176.094 0.004 0.000 1.065 164 V CA 2.114 64.431 62.300 0.028 0.000 1.039 164 V CB -0.537 31.257 31.823 -0.048 0.000 0.647 164 V HN 0.329 nan 8.190 nan 0.000 0.446 165 M N -1.095 118.367 119.600 -0.230 0.000 2.117 165 M HA -0.162 4.316 4.480 -0.002 0.000 0.262 165 M C 2.339 178.584 176.300 -0.092 0.000 1.065 165 M CA 1.702 56.812 55.300 -0.317 0.000 1.114 165 M CB -0.655 31.787 32.600 -0.264 0.000 1.361 165 M HN 0.428 nan 8.290 nan 0.000 0.408 166 E N -0.119 120.051 120.200 -0.050 0.000 2.023 166 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 166 E C 1.837 178.518 176.600 0.135 0.000 1.003 166 E CA 1.779 58.195 56.400 0.027 0.000 0.809 166 E CB -0.771 28.936 29.700 0.011 0.000 0.755 166 E HN 0.548 nan 8.360 nan 0.000 0.449 167 Y N 1.716 122.033 120.300 0.029 0.000 2.040 167 Y HA -0.303 4.245 4.550 -0.002 0.000 0.275 167 Y C 2.322 178.249 175.900 0.045 0.000 1.171 167 Y CA 2.425 60.536 58.100 0.017 0.000 1.123 167 Y CB -0.785 37.660 38.460 -0.025 0.000 0.963 167 Y HN 0.157 nan 8.280 nan 0.000 0.493 168 H N -0.112 118.937 119.070 -0.035 0.000 2.489 168 H HA -0.121 4.434 4.556 -0.002 0.000 0.295 168 H C 1.960 177.258 175.328 -0.051 0.000 1.082 168 H CA 1.569 57.561 56.048 -0.094 0.000 1.295 168 H CB -0.225 29.551 29.762 0.022 0.000 1.380 168 H HN 0.437 nan 8.280 nan 0.000 0.548 169 N N -0.531 118.221 118.700 0.086 0.000 2.333 169 N HA -0.111 4.628 4.740 -0.002 0.000 0.178 169 N C 1.592 177.161 175.510 0.099 0.000 1.018 169 N CA 0.372 53.467 53.050 0.074 0.000 0.882 169 N CB -0.194 38.320 38.487 0.045 0.000 0.984 169 N HN 0.236 nan 8.380 nan 0.000 0.434 170 F N 2.888 122.812 119.950 -0.044 0.000 2.091 170 F HA -0.262 4.264 4.527 -0.002 0.000 0.299 170 F C 2.624 178.423 175.800 -0.001 0.000 1.103 170 F CA 1.962 59.943 58.000 -0.032 0.000 1.228 170 F CB -0.217 38.743 39.000 -0.066 0.000 0.984 170 F HN 0.167 nan 8.300 nan 0.000 0.477 171 Q N -0.453 119.520 119.800 0.288 0.000 2.269 171 Q HA -0.078 4.261 4.340 -0.002 0.000 0.201 171 Q C 2.136 178.374 176.000 0.397 0.000 0.946 171 Q CA 1.273 57.267 55.803 0.318 0.000 0.877 171 Q CB -0.611 28.221 28.738 0.157 0.000 0.963 171 Q HN 0.526 nan 8.270 nan 0.000 0.472 172 L N 1.110 122.452 121.223 0.198 0.000 2.027 172 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 172 L C 2.456 179.415 176.870 0.148 0.000 1.074 172 L CA 1.551 56.467 54.840 0.127 0.000 0.745 172 L CB -0.207 41.876 42.059 0.040 0.000 0.898 172 L HN 0.380 nan 8.230 nan 0.000 0.433 173 V N -3.639 116.322 119.914 0.079 0.000 2.535 173 V HA -0.034 4.085 4.120 -0.002 0.000 0.246 173 V C 1.934 178.030 176.094 0.004 0.000 1.045 173 V CA 1.221 63.535 62.300 0.024 0.000 1.058 173 V CB -0.661 31.141 31.823 -0.034 0.000 0.689 173 V HN 0.372 nan 8.190 nan 0.000 0.461 174 N N -0.543 118.145 118.700 -0.020 0.000 2.278 174 N HA 0.019 4.757 4.740 -0.002 0.000 0.181 174 N C 1.679 177.242 175.510 0.089 0.000 1.023 174 N CA 1.662 54.687 53.050 -0.042 0.000 0.862 174 N CB -0.391 37.953 38.487 -0.238 0.000 1.003 174 N HN 0.650 nan 8.380 nan 0.000 0.431 175 Y N 0.861 121.200 120.300 0.065 0.000 2.174 175 Y HA -0.070 4.479 4.550 -0.002 0.000 0.273 175 Y C 1.657 177.547 175.900 -0.015 0.000 1.087 175 Y CA 1.365 59.461 58.100 -0.007 0.000 1.078 175 Y CB -0.769 37.648 38.460 -0.071 0.000 1.010 175 Y HN -0.040 nan 8.280 nan 0.000 0.478 176 Y N 1.126 121.525 120.300 0.164 0.000 2.639 176 Y HA -0.037 4.512 4.550 -0.002 0.000 0.297 176 Y C 0.531 176.425 175.900 -0.009 0.000 1.151 176 Y CA 0.587 58.714 58.100 0.044 0.000 1.335 176 Y CB -0.199 38.345 38.460 0.141 0.000 0.994 176 Y HN 0.026 nan 8.280 nan 0.000 0.548 177 K N -0.929 119.554 120.400 0.139 0.000 3.096 177 K HA -0.205 4.114 4.320 -0.002 0.000 0.266 177 K C 0.072 176.713 176.600 0.069 0.000 1.043 177 K CA 0.738 57.061 56.287 0.059 0.000 0.758 177 K CB -1.929 30.575 32.500 0.008 0.000 1.260 177 K HN 0.430 nan 8.250 nan 0.000 0.481 178 A N 0.386 123.262 122.820 0.094 0.000 2.806 178 A HA 0.583 4.901 4.320 -0.002 0.000 0.254 178 A C -0.131 177.475 177.584 0.036 0.000 1.437 178 A CA -0.432 51.641 52.037 0.060 0.000 0.903 178 A CB 0.549 19.579 19.000 0.050 0.000 1.609 178 A HN 0.252 nan 8.150 nan 0.000 0.505 179 E N 0.016 120.233 120.200 0.028 0.000 2.191 179 E HA 0.501 4.850 4.350 -0.002 0.000 0.278 179 E C -0.320 176.296 176.600 0.027 0.000 0.972 179 E CA -0.594 55.819 56.400 0.023 0.000 0.804 179 E CB 1.614 31.327 29.700 0.021 0.000 1.110 179 E HN 0.751 nan 8.360 nan 0.000 0.394 180 A N 2.680 125.515 122.820 0.024 0.000 2.546 180 A HA 0.100 4.419 4.320 -0.002 0.000 0.243 180 A C 0.066 177.674 177.584 0.041 0.000 1.063 180 A CA -0.277 51.778 52.037 0.030 0.000 0.757 180 A CB 0.239 19.252 19.000 0.022 0.000 0.991 180 A HN 0.427 nan 8.150 nan 0.000 0.503 181 V N 4.761 124.706 119.914 0.053 0.000 2.385 181 V HA 0.064 4.182 4.120 -0.002 0.000 0.269 181 V C 0.641 176.778 176.094 0.073 0.000 1.043 181 V CA -0.482 61.859 62.300 0.069 0.000 0.906 181 V CB 1.082 32.968 31.823 0.105 0.000 0.995 181 V HN 0.979 nan 8.190 nan 0.000 0.467 182 D N 3.772 124.216 120.400 0.072 0.000 2.451 182 D HA -0.094 4.545 4.640 -0.002 0.000 0.254 182 D C 0.848 177.222 176.300 0.125 0.000 1.204 182 D CA 0.214 54.267 54.000 0.088 0.000 0.896 182 D CB 0.625 41.460 40.800 0.059 0.000 1.136 182 D HN 0.675 nan 8.370 nan 0.000 0.499 183 Y N 4.340 124.644 120.300 0.006 0.000 2.030 183 Y HA -0.381 4.168 4.550 -0.002 0.000 0.274 183 Y C 2.354 178.271 175.900 0.028 0.000 1.153 183 Y CA 1.941 60.045 58.100 0.007 0.000 1.115 183 Y CB -0.078 38.382 38.460 -0.001 0.000 0.969 183 Y HN 0.466 nan 8.280 nan 0.000 0.488 184 Q N 1.231 120.902 119.800 -0.215 0.000 2.082 184 Q HA -0.305 4.033 4.340 -0.002 0.000 0.211 184 Q C 2.321 178.199 176.000 -0.202 0.000 1.002 184 Q CA 2.608 58.212 55.803 -0.332 0.000 0.868 184 Q CB -0.515 28.148 28.738 -0.126 0.000 0.931 184 Q HN 0.548 nan 8.270 nan 0.000 0.414 185 K N -0.826 119.522 120.400 -0.086 0.000 2.063 185 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 185 K C 1.877 178.448 176.600 -0.048 0.000 1.048 185 K CA 1.601 57.857 56.287 -0.051 0.000 0.928 185 K CB -0.118 32.374 32.500 -0.013 0.000 0.713 185 K HN 0.186 nan 8.250 nan 0.000 0.442 186 V N 1.678 121.576 119.914 -0.026 0.000 2.282 186 V HA -0.286 3.832 4.120 -0.002 0.000 0.249 186 V C 2.383 178.472 176.094 -0.009 0.000 1.057 186 V CA 1.693 64.006 62.300 0.022 0.000 1.032 186 V CB -0.581 31.309 31.823 0.112 0.000 0.645 186 V HN 0.325 nan 8.190 nan 0.000 0.447 187 L N 0.648 121.811 121.223 -0.099 0.000 1.976 187 L HA -0.167 4.171 4.340 -0.002 0.000 0.209 187 L C 2.239 179.045 176.870 -0.108 0.000 1.071 187 L CA 2.164 56.938 54.840 -0.110 0.000 0.746 187 L CB -1.075 40.806 42.059 -0.297 0.000 0.890 187 L HN 0.336 nan 8.230 nan 0.000 0.432 188 D N -0.132 120.198 120.400 -0.117 0.000 2.127 188 D HA -0.243 4.396 4.640 -0.002 0.000 0.190 188 D C 1.894 178.150 176.300 -0.073 0.000 1.000 188 D CA 1.852 55.800 54.000 -0.088 0.000 0.839 188 D CB -0.519 40.236 40.800 -0.074 0.000 0.955 188 D HN 0.470 nan 8.370 nan 0.000 0.446 189 D N -0.099 120.265 120.400 -0.060 0.000 2.149 189 D HA -0.105 4.533 4.640 -0.002 0.000 0.198 189 D C 1.791 178.054 176.300 -0.062 0.000 0.990 189 D CA 1.372 55.341 54.000 -0.051 0.000 0.839 189 D CB -0.009 40.770 40.800 -0.036 0.000 0.948 189 D HN 0.246 nan 8.370 nan 0.000 0.460 190 T N 0.577 115.089 114.554 -0.070 0.000 2.942 190 T HA -0.019 4.329 4.350 -0.002 0.000 0.265 190 T C 1.958 176.560 174.700 -0.163 0.000 1.062 190 T CA 0.435 62.473 62.100 -0.103 0.000 1.139 190 T CB 0.161 68.981 68.868 -0.080 0.000 0.883 190 T HN 0.064 nan 8.240 nan 0.000 0.468 191 M N 1.321 120.827 119.600 -0.157 0.000 2.349 191 M HA 0.231 4.710 4.480 -0.002 0.000 0.266 191 M C 2.435 178.673 176.300 -0.104 0.000 1.076 191 M CA 0.605 55.812 55.300 -0.155 0.000 1.126 191 M CB -1.140 31.379 32.600 -0.135 0.000 1.392 191 M HN 0.252 nan 8.290 nan 0.000 0.440 192 A N 0.324 123.094 122.820 -0.084 0.000 2.258 192 A HA 0.182 4.501 4.320 -0.002 0.000 0.206 192 A C 1.708 179.256 177.584 -0.059 0.000 1.222 192 A CA 1.102 53.101 52.037 -0.063 0.000 0.822 192 A CB -0.714 18.253 19.000 -0.054 0.000 0.804 192 A HN 0.408 nan 8.150 nan 0.000 0.483 193 V N -5.987 113.885 119.914 -0.070 0.000 3.309 193 V HA 0.387 4.506 4.120 -0.002 0.000 0.268 193 V C 1.935 177.996 176.094 -0.055 0.000 1.631 193 V CA 0.546 62.810 62.300 -0.059 0.000 1.018 193 V CB -0.820 30.968 31.823 -0.059 0.000 0.841 193 V HN 0.296 nan 8.190 nan 0.000 0.418 194 A N 2.013 124.787 122.820 -0.077 0.000 1.881 194 A HA -0.307 4.012 4.320 -0.002 0.000 0.219 194 A C 1.877 179.454 177.584 -0.011 0.000 1.215 194 A CA 2.859 54.858 52.037 -0.063 0.000 0.648 194 A CB -1.040 17.896 19.000 -0.108 0.000 0.832 194 A HN 0.618 nan 8.150 nan 0.000 0.455 195 D N -0.105 120.284 120.400 -0.017 0.000 2.123 195 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 195 D C 1.971 178.270 176.300 -0.002 0.000 0.992 195 D CA 1.591 55.588 54.000 -0.006 0.000 0.833 195 D CB -0.434 40.355 40.800 -0.018 0.000 0.954 195 D HN 0.602 nan 8.370 nan 0.000 0.455 196 I N 0.431 120.995 120.570 -0.010 0.000 2.142 196 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 196 I C 2.499 178.619 176.117 0.005 0.000 1.078 196 I CA 0.509 61.804 61.300 -0.008 0.000 1.343 196 I CB -0.311 37.678 38.000 -0.018 0.000 1.046 196 I HN -0.009 nan 8.210 nan 0.000 0.405 197 L N 1.269 122.496 121.223 0.007 0.000 1.943 197 L HA -0.236 4.103 4.340 -0.002 0.000 0.215 197 L C 2.760 179.672 176.870 0.070 0.000 1.074 197 L CA 2.824 57.680 54.840 0.026 0.000 0.759 197 L CB -1.273 40.793 42.059 0.012 0.000 0.888 197 L HN 0.461 nan 8.230 nan 0.000 0.433 198 T N -2.843 111.780 114.554 0.115 0.000 3.026 198 T HA -0.186 4.163 4.350 -0.002 0.000 0.271 198 T C 1.865 176.623 174.700 0.097 0.000 1.149 198 T CA 1.311 63.547 62.100 0.226 0.000 1.088 198 T CB -1.098 67.955 68.868 0.308 0.000 0.857 198 T HN 0.620 nan 8.240 nan 0.000 0.551 199 S N 2.022 117.750 115.700 0.046 0.000 2.414 199 S HA 0.035 4.504 4.470 -0.002 0.000 0.227 199 S C 2.025 176.636 174.600 0.019 0.000 1.022 199 S CA 0.548 58.754 58.200 0.010 0.000 0.958 199 S CB -0.623 62.577 63.200 -0.000 0.000 0.797 199 S HN 0.686 nan 8.310 nan 0.000 0.493 200 M N 1.442 121.065 119.600 0.039 0.000 2.556 200 M HA 0.296 4.775 4.480 -0.002 0.000 0.245 200 M C 0.295 176.632 176.300 0.062 0.000 1.128 200 M CA -0.120 55.205 55.300 0.041 0.000 1.069 200 M CB -0.501 32.120 32.600 0.035 0.000 1.469 200 M HN -0.022 nan 8.290 nan 0.000 0.494 201 V N 1.848 121.819 119.914 0.094 0.000 2.953 201 V HA 0.047 4.166 4.120 -0.002 0.000 0.304 201 V C 0.248 176.400 176.094 0.096 0.000 1.138 201 V CA 0.363 62.747 62.300 0.141 0.000 1.266 201 V CB 0.989 32.992 31.823 0.300 0.000 0.923 201 V HN 0.313 nan 8.190 nan 0.000 0.505 202 V N 3.075 123.050 119.914 0.102 0.000 3.282 202 V HA 0.377 4.496 4.120 -0.002 0.000 0.295 202 V C -1.289 174.850 176.094 0.075 0.000 1.451 202 V CA -0.777 61.566 62.300 0.072 0.000 1.062 202 V CB 2.434 34.290 31.823 0.055 0.000 1.128 202 V HN 0.930 nan 8.190 nan 0.000 0.456 203 D N 2.345 122.778 120.400 0.055 0.000 2.524 203 D HA 0.137 4.776 4.640 -0.002 0.000 0.222 203 D C 0.841 177.159 176.300 0.029 0.000 1.142 203 D CA 0.465 54.494 54.000 0.049 0.000 0.973 203 D CB 1.452 42.277 40.800 0.041 0.000 1.025 203 D HN 0.502 nan 8.370 nan 0.000 0.519 204 V N 3.213 123.147 119.914 0.034 0.000 2.759 204 V HA -0.177 3.942 4.120 -0.002 0.000 0.256 204 V C 1.700 177.798 176.094 0.007 0.000 1.080 204 V CA 1.771 64.077 62.300 0.009 0.000 1.101 204 V CB 0.008 31.847 31.823 0.025 0.000 0.698 204 V HN 0.384 nan 8.190 nan 0.000 0.477 205 S N 0.460 116.179 115.700 0.032 0.000 2.344 205 S HA -0.227 4.242 4.470 -0.002 0.000 0.217 205 S C 1.769 176.379 174.600 0.017 0.000 1.033 205 S CA 1.892 60.116 58.200 0.040 0.000 1.017 205 S CB -0.618 62.611 63.200 0.048 0.000 0.941 205 S HN 0.782 nan 8.310 nan 0.000 0.430 206 D N 1.105 121.512 120.400 0.011 0.000 2.178 206 D HA -0.038 4.600 4.640 -0.002 0.000 0.201 206 D C 1.825 178.107 176.300 -0.030 0.000 0.980 206 D CA 0.506 54.506 54.000 -0.001 0.000 0.842 206 D CB -0.324 40.481 40.800 0.009 0.000 0.948 206 D HN 0.242 nan 8.370 nan 0.000 0.472 207 L N -0.162 121.029 121.223 -0.053 0.000 1.955 207 L HA -0.213 4.125 4.340 -0.002 0.000 0.213 207 L C 2.466 179.219 176.870 -0.195 0.000 1.072 207 L CA 1.176 55.941 54.840 -0.124 0.000 0.755 207 L CB -0.285 41.675 42.059 -0.165 0.000 0.888 207 L HN 0.128 nan 8.230 nan 0.000 0.432 208 L N -0.651 120.463 121.223 -0.181 0.000 2.079 208 L HA -0.273 4.066 4.340 -0.002 0.000 0.210 208 L C 2.287 179.116 176.870 -0.068 0.000 1.081 208 L CA 1.462 56.220 54.840 -0.136 0.000 0.752 208 L CB -0.853 41.204 42.059 -0.005 0.000 0.896 208 L HN 0.404 nan 8.230 nan 0.000 0.433 209 D N -0.041 120.331 120.400 -0.046 0.000 2.097 209 D HA -0.202 4.437 4.640 -0.002 0.000 0.195 209 D C 2.236 178.494 176.300 -0.071 0.000 0.989 209 D CA 1.528 55.495 54.000 -0.054 0.000 0.827 209 D CB 0.037 40.825 40.800 -0.020 0.000 0.966 209 D HN 0.330 nan 8.370 nan 0.000 0.456 210 Q N 0.089 119.859 119.800 -0.050 0.000 1.975 210 Q HA -0.129 4.210 4.340 -0.002 0.000 0.205 210 Q C 2.380 178.373 176.000 -0.012 0.000 0.990 210 Q CA 1.722 57.509 55.803 -0.027 0.000 0.845 210 Q CB -0.392 28.340 28.738 -0.009 0.000 0.913 210 Q HN 0.332 nan 8.270 nan 0.000 0.420 211 A N 1.608 124.423 122.820 -0.008 0.000 1.915 211 A HA -0.342 3.977 4.320 -0.002 0.000 0.220 211 A C 2.069 179.684 177.584 0.052 0.000 1.198 211 A CA 2.147 54.227 52.037 0.073 0.000 0.647 211 A CB -0.873 18.155 19.000 0.047 0.000 0.825 211 A HN 0.361 nan 8.150 nan 0.000 0.456 212 R N -0.333 120.162 120.500 -0.009 0.000 2.097 212 R HA -0.238 4.100 4.340 -0.002 0.000 0.236 212 R C 2.344 178.607 176.300 -0.060 0.000 1.135 212 R CA 2.153 58.223 56.100 -0.050 0.000 0.934 212 R CB -0.465 29.718 30.300 -0.194 0.000 0.846 212 R HN 0.753 nan 8.270 nan 0.000 0.431 213 Q N -0.376 119.376 119.800 -0.080 0.000 2.291 213 Q HA -0.150 4.189 4.340 -0.002 0.000 0.206 213 Q C 2.121 178.114 176.000 -0.011 0.000 0.976 213 Q CA 1.267 57.036 55.803 -0.055 0.000 0.875 213 Q CB -0.049 28.658 28.738 -0.052 0.000 0.927 213 Q HN 0.456 nan 8.270 nan 0.000 0.450 214 R N -0.446 120.059 120.500 0.008 0.000 2.100 214 R HA 0.050 4.389 4.340 -0.002 0.000 0.220 214 R C 1.152 177.473 176.300 0.035 0.000 1.091 214 R CA 0.851 56.964 56.100 0.021 0.000 0.986 214 R CB 0.293 30.612 30.300 0.031 0.000 0.888 214 R HN 0.357 nan 8.270 nan 0.000 0.444 215 G N 1.813 110.650 108.800 0.063 0.000 2.151 215 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.156 215 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.156 215 G C -0.774 174.221 174.900 0.158 0.000 1.017 215 G CA -0.496 44.669 45.100 0.108 0.000 0.686 215 G HN 0.201 nan 8.290 nan 0.000 0.503 216 D N 0.603 121.097 120.400 0.156 0.000 2.383 216 D HA 0.277 4.916 4.640 -0.002 0.000 0.252 216 D C 0.597 177.094 176.300 0.328 0.000 1.166 216 D CA 0.052 54.156 54.000 0.173 0.000 0.879 216 D CB 0.531 41.461 40.800 0.217 0.000 1.164 216 D HN -0.032 nan 8.370 nan 0.000 0.462 217 F N 1.744 121.668 119.950 -0.042 0.000 2.602 217 F HA 0.024 4.550 4.527 -0.002 0.000 0.385 217 F C 0.752 176.574 175.800 0.035 0.000 1.063 217 F CA -0.303 57.631 58.000 -0.110 0.000 1.233 217 F CB 0.147 38.727 39.000 -0.701 0.000 1.067 217 F HN -0.052 nan 8.300 nan 0.000 0.564 218 V N 5.760 125.942 119.914 0.446 0.000 2.789 218 V HA 0.516 4.634 4.120 -0.002 0.000 0.311 218 V C -0.329 176.034 176.094 0.448 0.000 1.073 218 V CA -1.029 61.472 62.300 0.334 0.000 0.921 218 V CB 2.244 34.186 31.823 0.199 0.000 1.009 218 V HN 0.721 nan 8.190 nan 0.000 0.426 219 M N 4.328 124.103 119.600 0.292 0.000 2.263 219 M HA 0.702 5.180 4.480 -0.002 0.000 0.295 219 M C -2.110 174.267 176.300 0.128 0.000 1.028 219 M CA -0.186 55.299 55.300 0.309 0.000 0.921 219 M CB 1.605 34.444 32.600 0.397 0.000 1.601 219 M HN 0.464 nan 8.290 nan 0.000 0.440 220 F N 2.149 122.236 119.950 0.230 0.000 2.379 220 F HA 0.503 5.028 4.527 -0.002 0.000 0.332 220 F C 0.299 176.340 175.800 0.403 0.000 1.096 220 F CA -0.256 57.956 58.000 0.354 0.000 1.105 220 F CB 1.206 40.380 39.000 0.289 0.000 1.189 220 F HN 0.551 nan 8.300 nan 0.000 0.515 221 E N 1.122 121.636 120.200 0.523 0.000 2.218 221 E HA 0.484 4.833 4.350 -0.002 0.000 0.263 221 E C -0.575 175.996 176.600 -0.048 0.000 0.879 221 E CA -0.587 55.976 56.400 0.272 0.000 0.762 221 E CB 1.466 31.282 29.700 0.194 0.000 1.166 221 E HN 0.827 nan 8.360 nan 0.000 0.415 222 G N 2.259 111.122 108.800 0.106 0.000 2.400 222 G HA2 0.579 4.537 3.960 -0.002 0.000 0.301 222 G HA3 0.579 4.537 3.960 -0.002 0.000 0.301 222 G C -0.776 174.179 174.900 0.092 0.000 1.154 222 G CA -0.337 44.721 45.100 -0.070 0.000 0.852 222 G HN 0.512 nan 8.290 nan 0.000 0.511 223 A N 1.292 124.113 122.820 0.001 0.000 2.317 223 A HA 0.788 5.107 4.320 -0.002 0.000 0.327 223 A C 0.154 177.797 177.584 0.099 0.000 1.178 223 A CA -0.200 51.894 52.037 0.095 0.000 0.817 223 A CB 0.867 19.843 19.000 -0.040 0.000 1.189 223 A HN 0.938 nan 8.150 nan 0.000 0.489 224 Q N -0.929 118.948 119.800 0.128 0.000 0.444 224 Q HA -0.008 4.331 4.340 -0.002 0.000 0.284 224 Q C 0.119 176.165 176.000 0.076 0.000 1.086 224 Q CA 1.660 57.516 55.803 0.087 0.000 0.320 224 Q CB -1.291 27.483 28.738 0.061 0.000 5.501 224 Q HN 1.818 nan 8.270 nan 0.000 0.312 225 G N -1.739 107.091 108.800 0.051 0.000 2.630 225 G HA2 0.551 4.510 3.960 -0.002 0.000 0.296 225 G HA3 0.551 4.510 3.960 -0.002 0.000 0.296 225 G C 0.592 175.482 174.900 -0.017 0.000 1.285 225 G CA 0.006 45.113 45.100 0.013 0.000 0.958 225 G HN 0.717 nan 8.290 nan 0.000 0.479 226 T N 0.192 114.716 114.554 -0.050 0.000 2.635 226 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 226 T C 2.284 176.950 174.700 -0.057 0.000 1.040 226 T CA 1.109 63.178 62.100 -0.052 0.000 1.156 226 T CB -0.436 68.398 68.868 -0.058 0.000 0.863 226 T HN 0.233 nan 8.240 nan 0.000 0.430 227 L N 0.197 121.321 121.223 -0.165 0.000 2.651 227 L HA 0.078 4.417 4.340 -0.002 0.000 0.236 227 L C 2.027 178.885 176.870 -0.019 0.000 1.173 227 L CA 0.730 55.476 54.840 -0.158 0.000 0.843 227 L CB -0.568 41.181 42.059 -0.516 0.000 0.964 227 L HN 0.291 nan 8.230 nan 0.000 0.454 228 L N -1.243 119.989 121.223 0.015 0.000 2.693 228 L HA 0.121 4.460 4.340 -0.002 0.000 0.235 228 L C 0.681 177.591 176.870 0.067 0.000 1.127 228 L CA -0.311 54.571 54.840 0.069 0.000 0.914 228 L CB 0.145 42.249 42.059 0.074 0.000 1.193 228 L HN 0.092 nan 8.230 nan 0.000 0.502 229 D N 0.967 121.404 120.400 0.062 0.000 2.531 229 D HA -0.134 4.504 4.640 -0.002 0.000 0.239 229 D C 1.253 177.614 176.300 0.101 0.000 1.144 229 D CA 0.274 54.312 54.000 0.064 0.000 0.869 229 D CB 1.017 41.853 40.800 0.061 0.000 1.160 229 D HN 0.015 nan 8.370 nan 0.000 0.484 230 I N 4.057 124.664 120.570 0.062 0.000 2.145 230 I HA -0.298 3.870 4.170 -0.002 0.000 0.244 230 I C 1.543 177.725 176.117 0.109 0.000 1.075 230 I CA 1.776 63.128 61.300 0.087 0.000 1.332 230 I CB -0.046 37.949 38.000 -0.008 0.000 1.033 230 I HN 0.448 nan 8.210 nan 0.000 0.410 231 D N -0.979 119.491 120.400 0.115 0.000 2.144 231 D HA -0.043 4.596 4.640 -0.002 0.000 0.207 231 D C 1.577 177.957 176.300 0.133 0.000 0.970 231 D CA 1.281 55.360 54.000 0.131 0.000 0.853 231 D CB -0.186 40.781 40.800 0.280 0.000 1.007 231 D HN 0.565 nan 8.370 nan 0.000 0.469 232 H N -0.463 118.618 119.070 0.019 0.000 2.505 232 H HA 0.398 4.953 4.556 -0.002 0.000 0.289 232 H C 0.871 176.252 175.328 0.088 0.000 1.052 232 H CA -0.483 55.592 56.048 0.045 0.000 1.156 232 H CB 0.955 30.734 29.762 0.027 0.000 1.507 232 H HN -0.033 nan 8.280 nan 0.000 0.548 233 G N 0.568 109.495 108.800 0.212 0.000 2.705 233 G HA2 0.116 4.075 3.960 -0.002 0.000 0.299 233 G HA3 0.116 4.075 3.960 -0.002 0.000 0.299 233 G C 0.471 175.501 174.900 0.217 0.000 1.315 233 G CA -0.609 44.602 45.100 0.185 0.000 1.045 233 G HN 0.181 nan 8.290 nan 0.000 0.517 234 T N -1.412 113.225 114.554 0.139 0.000 4.729 234 T HA 0.074 4.422 4.350 -0.002 0.000 0.219 234 T C 0.196 174.997 174.700 0.168 0.000 0.849 234 T CA -0.443 61.694 62.100 0.063 0.000 0.968 234 T CB -1.230 67.474 68.868 -0.272 0.000 1.436 234 T HN 0.324 nan 8.240 nan 0.000 1.056 235 Y N 3.826 124.194 120.300 0.112 0.000 2.805 235 Y HA 0.166 4.715 4.550 -0.002 0.000 0.337 235 Y C -1.330 174.676 175.900 0.176 0.000 1.252 235 Y CA -1.521 56.657 58.100 0.130 0.000 1.515 235 Y CB 1.041 39.563 38.460 0.103 0.000 1.305 235 Y HN 0.304 nan 8.280 nan 0.000 0.600 236 P HA -0.001 nan 4.420 nan 0.000 0.267 236 P C -0.704 176.511 177.300 -0.143 0.000 1.289 236 P CA 0.550 63.215 63.100 -0.725 0.000 0.866 236 P CB -0.097 30.981 31.700 -1.037 0.000 1.309 237 Y N 1.614 121.816 120.300 -0.163 0.000 2.937 237 Y HA 0.140 4.688 4.550 -0.002 0.000 0.364 237 Y C 1.332 177.205 175.900 -0.045 0.000 1.164 237 Y CA -0.600 57.443 58.100 -0.095 0.000 2.025 237 Y CB -0.460 37.950 38.460 -0.083 0.000 2.155 237 Y HN -0.087 nan 8.280 nan 0.000 0.409 238 V N -3.493 116.444 119.914 0.039 0.000 3.076 238 V HA 0.567 4.685 4.120 -0.002 0.000 0.311 238 V C -0.331 175.773 176.094 0.016 0.000 1.346 238 V CA -1.059 61.278 62.300 0.061 0.000 1.056 238 V CB 1.799 33.697 31.823 0.125 0.000 1.093 238 V HN 0.002 nan 8.190 nan 0.000 0.468 239 T N -0.310 114.260 114.554 0.027 0.000 2.929 239 T HA 0.404 4.752 4.350 -0.002 0.000 0.284 239 T C 0.794 175.476 174.700 -0.029 0.000 1.014 239 T CA 0.251 62.352 62.100 0.001 0.000 1.051 239 T CB 1.391 70.265 68.868 0.010 0.000 1.028 239 T HN 0.874 nan 8.240 nan 0.000 0.485 240 S N 2.223 117.882 115.700 -0.068 0.000 2.786 240 S HA 0.140 4.609 4.470 -0.002 0.000 0.223 240 S C 0.422 174.689 174.600 -0.555 0.000 0.956 240 S CA -0.309 57.778 58.200 -0.188 0.000 0.961 240 S CB -0.474 62.682 63.200 -0.073 0.000 0.784 240 S HN 0.751 nan 8.310 nan 0.000 0.519 241 S N 0.372 115.822 115.700 -0.416 0.000 2.541 241 S HA 0.425 4.894 4.470 -0.002 0.000 0.280 241 S C -0.808 173.703 174.600 -0.148 0.000 1.112 241 S CA -1.084 56.844 58.200 -0.454 0.000 0.925 241 S CB 0.763 63.695 63.200 -0.447 0.000 1.067 241 S HN 0.083 nan 8.310 nan 0.000 0.479 242 N N 2.443 121.083 118.700 -0.099 0.000 2.598 242 N HA 0.066 4.805 4.740 -0.002 0.000 0.300 242 N C 1.309 176.831 175.510 0.020 0.000 1.224 242 N CA 0.487 53.520 53.050 -0.029 0.000 1.125 242 N CB 0.207 38.679 38.487 -0.025 0.000 1.468 242 N HN 0.808 nan 8.380 nan 0.000 0.504 243 T N -2.232 112.338 114.554 0.026 0.000 3.228 243 T HA -0.080 4.269 4.350 -0.002 0.000 0.261 243 T C 0.744 175.482 174.700 0.063 0.000 1.171 243 T CA -0.096 62.049 62.100 0.076 0.000 1.056 243 T CB -0.619 68.283 68.868 0.058 0.000 0.938 243 T HN 0.307 nan 8.240 nan 0.000 0.539 244 T N -0.816 113.729 114.554 -0.015 0.000 2.899 244 T HA 0.664 5.013 4.350 -0.002 0.000 0.284 244 T C 1.505 176.144 174.700 -0.102 0.000 1.004 244 T CA -0.416 61.632 62.100 -0.086 0.000 1.043 244 T CB 1.314 70.052 68.868 -0.217 0.000 1.013 244 T HN 0.161 nan 8.240 nan 0.000 0.518 245 A N 0.544 123.275 122.820 -0.150 0.000 2.292 245 A HA 0.216 4.535 4.320 -0.002 0.000 0.209 245 A C 2.034 179.459 177.584 -0.266 0.000 1.209 245 A CA 0.863 52.760 52.037 -0.234 0.000 0.746 245 A CB -1.277 17.596 19.000 -0.212 0.000 0.764 245 A HN 1.041 nan 8.150 nan 0.000 0.492 246 G N -1.364 107.310 108.800 -0.209 0.000 2.887 246 G HA2 0.250 4.209 3.960 -0.002 0.000 0.211 246 G HA3 0.250 4.209 3.960 -0.002 0.000 0.211 246 G C 1.256 176.060 174.900 -0.161 0.000 1.152 246 G CA 0.815 45.804 45.100 -0.184 0.000 0.769 246 G HN 0.558 nan 8.290 nan 0.000 0.541 247 G N 0.974 109.689 108.800 -0.143 0.000 2.422 247 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.218 247 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.218 247 G C 1.701 176.527 174.900 -0.124 0.000 1.140 247 G CA 1.140 46.215 45.100 -0.041 0.000 0.775 247 G HN 0.254 nan 8.290 nan 0.000 0.545 248 V N 1.852 121.493 119.914 -0.457 0.000 2.217 248 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 248 V C 3.318 179.257 176.094 -0.258 0.000 1.050 248 V CA 2.438 64.368 62.300 -0.617 0.000 1.007 248 V CB -1.176 30.056 31.823 -0.985 0.000 0.639 248 V HN 0.460 nan 8.190 nan 0.000 0.452 249 A N 0.113 122.787 122.820 -0.242 0.000 2.076 249 A HA -0.219 4.099 4.320 -0.002 0.000 0.220 249 A C 2.330 179.898 177.584 -0.027 0.000 1.160 249 A CA 2.598 54.571 52.037 -0.107 0.000 0.653 249 A CB -0.835 18.098 19.000 -0.111 0.000 0.801 249 A HN 0.761 nan 8.150 nan 0.000 0.455 250 T N -4.036 110.505 114.554 -0.021 0.000 2.976 250 T HA 0.191 4.540 4.350 -0.002 0.000 0.257 250 T C 1.839 176.586 174.700 0.078 0.000 1.051 250 T CA 1.136 63.251 62.100 0.026 0.000 1.141 250 T CB -0.396 68.484 68.868 0.020 0.000 0.881 250 T HN 0.317 nan 8.240 nan 0.000 0.461 251 G N 1.375 110.244 108.800 0.115 0.000 2.453 251 G HA2 0.017 3.976 3.960 -0.002 0.000 0.215 251 G HA3 0.017 3.976 3.960 -0.002 0.000 0.215 251 G C 1.854 176.880 174.900 0.210 0.000 1.147 251 G CA 0.939 46.154 45.100 0.192 0.000 0.802 251 G HN 0.660 nan 8.290 nan 0.000 0.535 252 S N -1.125 114.705 115.700 0.218 0.000 2.438 252 S HA 0.431 4.900 4.470 -0.002 0.000 0.220 252 S C 1.821 176.519 174.600 0.163 0.000 1.045 252 S CA 1.424 59.773 58.200 0.249 0.000 0.940 252 S CB 0.144 63.610 63.200 0.444 0.000 0.863 252 S HN 1.344 nan 8.310 nan 0.000 0.539 253 G N 0.435 109.315 108.800 0.133 0.000 2.485 253 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.181 253 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.181 253 G C -0.250 174.709 174.900 0.098 0.000 0.999 253 G CA -0.095 45.063 45.100 0.097 0.000 0.721 253 G HN 0.623 nan 8.290 nan 0.000 0.486 254 L N 2.745 124.046 121.223 0.131 0.000 2.439 254 L HA 0.708 5.047 4.340 -0.002 0.000 0.269 254 L C 1.109 178.039 176.870 0.101 0.000 1.179 254 L CA 0.279 55.210 54.840 0.151 0.000 0.828 254 L CB 0.812 43.013 42.059 0.236 0.000 1.106 254 L HN 0.396 nan 8.230 nan 0.000 0.467 255 G N 4.612 113.517 108.800 0.174 0.000 2.398 255 G HA2 0.278 4.237 3.960 -0.002 0.000 0.246 255 G HA3 0.278 4.237 3.960 -0.002 0.000 0.246 255 G C -1.648 173.204 174.900 -0.080 0.000 1.289 255 G CA -0.487 44.643 45.100 0.051 0.000 0.869 255 G HN 0.749 nan 8.290 nan 0.000 0.543 256 P HA -0.219 nan 4.420 nan 0.000 0.217 256 P C 1.498 178.661 177.300 -0.228 0.000 1.151 256 P CA 1.048 64.040 63.100 -0.180 0.000 0.849 256 P CB 0.226 31.833 31.700 -0.155 0.000 0.787 257 R N -1.293 118.993 120.500 -0.358 0.000 2.152 257 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 257 R C 1.749 177.830 176.300 -0.365 0.000 1.117 257 R CA 1.056 56.902 56.100 -0.423 0.000 0.981 257 R CB -0.617 29.337 30.300 -0.576 0.000 0.870 257 R HN 0.331 nan 8.270 nan 0.000 0.451 258 Y N -0.003 120.281 120.300 -0.027 0.000 2.470 258 Y HA 0.104 4.653 4.550 -0.002 0.000 0.302 258 Y C 0.420 176.318 175.900 -0.005 0.000 1.194 258 Y CA -0.534 57.567 58.100 0.001 0.000 1.271 258 Y CB -0.074 38.404 38.460 0.030 0.000 1.092 258 Y HN -0.260 nan 8.280 nan 0.000 0.513 259 V N 1.611 121.539 119.914 0.022 0.000 2.461 259 V HA 0.075 4.193 4.120 -0.002 0.000 0.275 259 V C 0.275 176.376 176.094 0.011 0.000 1.047 259 V CA -0.250 62.035 62.300 -0.026 0.000 0.955 259 V CB 1.352 33.091 31.823 -0.140 0.000 0.988 259 V HN 0.239 nan 8.190 nan 0.000 0.471 260 D N 2.782 123.211 120.400 0.049 0.000 2.398 260 D HA 0.174 4.813 4.640 -0.002 0.000 0.210 260 D C -0.487 175.885 176.300 0.121 0.000 1.094 260 D CA 0.504 54.544 54.000 0.066 0.000 0.839 260 D CB 0.680 41.523 40.800 0.073 0.000 0.963 260 D HN 0.524 nan 8.370 nan 0.000 0.506 261 Y N 0.240 120.473 120.300 -0.111 0.000 2.232 261 Y HA 0.197 4.746 4.550 -0.002 0.000 0.316 261 Y C -2.078 173.730 175.900 -0.154 0.000 1.345 261 Y CA -0.850 57.167 58.100 -0.138 0.000 1.315 261 Y CB 0.550 38.909 38.460 -0.168 0.000 1.295 261 Y HN -0.330 nan 8.280 nan 0.000 0.412 262 V N 7.175 127.029 119.914 -0.101 0.000 2.347 262 V HA 0.377 4.495 4.120 -0.002 0.000 0.280 262 V C -0.635 175.395 176.094 -0.107 0.000 1.021 262 V CA -0.763 61.487 62.300 -0.084 0.000 0.847 262 V CB 1.533 33.255 31.823 -0.169 0.000 0.990 262 V HN 0.634 nan 8.190 nan 0.000 0.444 263 L N 5.462 126.717 121.223 0.053 0.000 2.255 263 L HA 0.640 4.979 4.340 -0.002 0.000 0.289 263 L C 0.580 177.410 176.870 -0.066 0.000 1.046 263 L CA 0.276 55.147 54.840 0.051 0.000 0.816 263 L CB 0.798 42.942 42.059 0.141 0.000 1.197 263 L HN 0.738 nan 8.230 nan 0.000 0.427 264 G N 6.558 115.219 108.800 -0.231 0.000 2.320 264 G HA2 0.407 4.366 3.960 -0.002 0.000 0.300 264 G HA3 0.407 4.366 3.960 -0.002 0.000 0.300 264 G C -0.009 174.888 174.900 -0.004 0.000 1.126 264 G CA -0.562 44.407 45.100 -0.217 0.000 0.896 264 G HN 0.503 nan 8.290 nan 0.000 0.436 265 I N 2.570 123.189 120.570 0.082 0.000 2.496 265 I HA 0.198 4.367 4.170 -0.002 0.000 0.285 265 I C -0.175 176.080 176.117 0.230 0.000 1.080 265 I CA -0.637 60.750 61.300 0.146 0.000 1.404 265 I CB 1.232 39.278 38.000 0.076 0.000 1.403 265 I HN 0.230 nan 8.210 nan 0.000 0.539 266 L N 7.276 128.668 121.223 0.281 0.000 2.377 266 L HA 0.390 4.728 4.340 -0.002 0.000 0.270 266 L C -0.099 176.862 176.870 0.152 0.000 0.991 266 L CA -0.522 54.455 54.840 0.228 0.000 0.851 266 L CB 0.995 43.156 42.059 0.171 0.000 1.218 266 L HN 0.527 nan 8.230 nan 0.000 0.420 267 K N 3.708 124.179 120.400 0.117 0.000 2.368 267 K HA 0.381 4.700 4.320 -0.002 0.000 0.282 267 K C 1.167 177.879 176.600 0.188 0.000 1.035 267 K CA 0.618 56.964 56.287 0.099 0.000 0.973 267 K CB 1.444 33.917 32.500 -0.044 0.000 0.957 267 K HN 0.800 nan 8.250 nan 0.000 0.474 268 A N 4.600 127.611 122.820 0.318 0.000 2.272 268 A HA -0.058 4.261 4.320 -0.002 0.000 0.213 268 A C -0.081 177.856 177.584 0.590 0.000 1.183 268 A CA 1.034 53.354 52.037 0.471 0.000 0.719 268 A CB -0.878 18.400 19.000 0.462 0.000 0.771 268 A HN 0.799 nan 8.150 nan 0.000 0.484 269 Y N -5.146 115.293 120.300 0.231 0.000 2.829 269 Y HA 0.732 5.281 4.550 -0.002 0.000 0.322 269 Y C -0.250 175.799 175.900 0.249 0.000 1.357 269 Y CA -1.196 57.038 58.100 0.224 0.000 1.081 269 Y CB 0.472 38.988 38.460 0.093 0.000 1.339 269 Y HN -0.196 nan 8.280 nan 0.000 0.469 270 S N 0.500 116.370 115.700 0.282 0.000 2.578 270 S HA 0.793 5.262 4.470 -0.002 0.000 0.301 270 S C -0.877 173.673 174.600 -0.082 0.000 1.091 270 S CA -0.416 57.920 58.200 0.227 0.000 1.032 270 S CB 1.700 65.285 63.200 0.641 0.000 1.064 270 S HN 0.856 nan 8.310 nan 0.000 0.508 271 T N -0.154 114.173 114.554 -0.378 0.000 2.923 271 T HA 0.774 5.123 4.350 -0.002 0.000 0.311 271 T C -0.986 173.216 174.700 -0.830 0.000 1.183 271 T CA -1.023 60.761 62.100 -0.528 0.000 1.020 271 T CB 1.814 70.489 68.868 -0.321 0.000 1.165 271 T HN 0.679 nan 8.240 nan 0.000 0.482 272 R N 1.015 120.995 120.500 -0.865 0.000 2.626 272 R HA 0.722 5.060 4.340 -0.002 0.000 0.274 272 R C -2.008 174.034 176.300 -0.431 0.000 1.031 272 R CA -0.751 54.859 56.100 -0.816 0.000 0.898 272 R CB 2.040 31.493 30.300 -1.411 0.000 1.222 272 R HN 0.787 nan 8.270 nan 0.000 0.455 273 V N 1.564 121.317 119.914 -0.268 0.000 2.638 273 V HA 0.978 5.097 4.120 -0.002 0.000 0.306 273 V C 0.226 176.250 176.094 -0.117 0.000 1.052 273 V CA -0.192 62.008 62.300 -0.167 0.000 0.885 273 V CB 1.096 32.849 31.823 -0.117 0.000 0.999 273 V HN 1.163 nan 8.190 nan 0.000 0.424 274 G N 2.320 111.066 108.800 -0.089 0.000 2.629 274 G HA2 0.456 4.415 3.960 -0.002 0.000 0.686 274 G HA3 0.456 4.415 3.960 -0.002 0.000 0.686 274 G C -0.207 174.681 174.900 -0.020 0.000 1.232 274 G CA -0.079 44.988 45.100 -0.055 0.000 0.803 274 G HN 1.965 nan 8.290 nan 0.000 0.638 275 A N -0.106 122.744 122.820 0.050 0.000 2.386 275 A HA 1.095 5.414 4.320 -0.002 0.000 0.246 275 A C 1.360 179.133 177.584 0.315 0.000 1.089 275 A CA 1.463 53.612 52.037 0.187 0.000 0.790 275 A CB 0.605 19.796 19.000 0.318 0.000 1.042 275 A HN 2.969 nan 8.150 nan 0.000 0.497 276 G N -0.141 108.744 108.800 0.140 0.000 2.339 276 G HA2 0.353 4.312 3.960 -0.002 0.000 0.381 276 G HA3 0.353 4.312 3.960 -0.002 0.000 0.381 276 G C -3.386 171.443 174.900 -0.118 0.000 1.400 276 G CA -0.443 44.629 45.100 -0.047 0.000 1.002 276 G HN 0.766 nan 8.290 nan 0.000 0.633 277 P HA 0.408 nan 4.420 nan 0.000 0.271 277 P C -1.096 176.181 177.300 -0.039 0.000 1.226 277 P CA 0.065 63.069 63.100 -0.161 0.000 0.765 277 P CB 0.654 32.136 31.700 -0.363 0.000 0.835 278 F N 7.043 126.924 119.950 -0.115 0.000 2.769 278 F HA 0.366 4.892 4.527 -0.002 0.000 0.358 278 F C -1.997 173.844 175.800 0.067 0.000 1.285 278 F CA -3.315 54.605 58.000 -0.133 0.000 1.199 278 F CB 0.408 39.187 39.000 -0.368 0.000 1.558 278 F HN 0.098 nan 8.300 nan 0.000 0.583 279 P HA -0.248 nan 4.420 nan 0.000 0.219 279 P C 1.352 178.638 177.300 -0.023 0.000 1.159 279 P CA 2.977 66.154 63.100 0.129 0.000 0.944 279 P CB -0.045 31.814 31.700 0.264 0.000 0.792 280 T N -3.165 111.373 114.554 -0.026 0.000 3.361 280 T HA 0.039 4.387 4.350 -0.002 0.000 0.251 280 T C 0.526 174.993 174.700 -0.388 0.000 1.131 280 T CA -0.112 62.010 62.100 0.037 0.000 1.001 280 T CB -0.900 68.212 68.868 0.407 0.000 1.003 280 T HN 0.207 nan 8.240 nan 0.000 0.558 281 E N 0.852 120.477 120.200 -0.959 0.000 2.459 281 E HA 0.260 4.609 4.350 -0.002 0.000 0.264 281 E C -0.629 175.866 176.600 -0.176 0.000 1.055 281 E CA 0.005 55.878 56.400 -0.879 0.000 0.957 281 E CB 0.329 29.654 29.700 -0.624 0.000 0.952 281 E HN 0.428 nan 8.360 nan 0.000 0.448 282 L N 3.788 124.874 121.223 -0.229 0.000 2.381 282 L HA 0.365 4.704 4.340 -0.002 0.000 0.268 282 L C -0.423 176.331 176.870 -0.193 0.000 0.997 282 L CA -0.592 54.236 54.840 -0.019 0.000 0.818 282 L CB 1.274 43.274 42.059 -0.099 0.000 1.310 282 L HN 0.713 nan 8.230 nan 0.000 0.416 283 F N -0.952 118.982 119.950 -0.028 0.000 2.838 283 F HA 0.102 4.628 4.527 -0.002 0.000 0.329 283 F C 0.722 176.513 175.800 -0.014 0.000 1.116 283 F CA -0.892 57.096 58.000 -0.020 0.000 1.155 283 F CB 0.612 39.603 39.000 -0.015 0.000 1.106 283 F HN 0.494 nan 8.300 nan 0.000 0.538 284 D N -0.060 120.433 120.400 0.155 0.000 2.511 284 D HA 0.096 4.735 4.640 -0.002 0.000 0.283 284 D C 1.261 177.581 176.300 0.033 0.000 1.198 284 D CA -0.227 53.825 54.000 0.085 0.000 1.097 284 D CB 0.261 41.108 40.800 0.077 0.000 1.160 284 D HN -0.149 nan 8.370 nan 0.000 0.589 285 E N -0.039 120.167 120.200 0.009 0.000 2.023 285 E HA -0.141 4.208 4.350 -0.002 0.000 0.196 285 E C 2.121 178.703 176.600 -0.030 0.000 1.003 285 E CA 1.640 58.036 56.400 -0.007 0.000 0.809 285 E CB -1.318 28.360 29.700 -0.038 0.000 0.755 285 E HN 0.560 nan 8.360 nan 0.000 0.449 286 T N 1.143 115.622 114.554 -0.125 0.000 2.760 286 T HA -0.185 4.163 4.350 -0.002 0.000 0.269 286 T C 1.805 176.409 174.700 -0.160 0.000 1.047 286 T CA 1.578 63.530 62.100 -0.247 0.000 1.139 286 T CB -0.671 68.007 68.868 -0.317 0.000 0.855 286 T HN 0.446 nan 8.240 nan 0.000 0.471 287 G N 2.029 110.762 108.800 -0.110 0.000 2.484 287 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.215 287 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.215 287 G C 1.411 176.270 174.900 -0.067 0.000 1.219 287 G CA 1.226 46.257 45.100 -0.114 0.000 0.791 287 G HN 0.685 nan 8.290 nan 0.000 0.550 288 E N 0.032 120.215 120.200 -0.028 0.000 2.077 288 E HA -0.130 4.218 4.350 -0.002 0.000 0.193 288 E C 2.100 178.714 176.600 0.022 0.000 0.989 288 E CA 1.189 57.578 56.400 -0.017 0.000 0.800 288 E CB -0.784 28.917 29.700 0.003 0.000 0.746 288 E HN 0.447 nan 8.360 nan 0.000 0.452 289 F N 1.771 121.646 119.950 -0.125 0.000 2.065 289 F HA -0.194 4.331 4.527 -0.002 0.000 0.298 289 F C 1.952 177.645 175.800 -0.178 0.000 1.112 289 F CA 1.682 59.597 58.000 -0.142 0.000 1.212 289 F CB -0.128 38.775 39.000 -0.161 0.000 0.975 289 F HN -0.031 nan 8.300 nan 0.000 0.476 290 L N -0.235 121.052 121.223 0.105 0.000 2.131 290 L HA -0.274 4.064 4.340 -0.002 0.000 0.210 290 L C 2.876 179.703 176.870 -0.070 0.000 1.092 290 L CA 1.293 56.067 54.840 -0.110 0.000 0.759 290 L CB -0.962 41.025 42.059 -0.121 0.000 0.903 290 L HN 0.545 nan 8.230 nan 0.000 0.435 291 C N 0.151 119.417 119.300 -0.057 0.000 2.429 291 C HA -0.180 4.279 4.460 -0.002 0.000 0.277 291 C C 2.896 177.846 174.990 -0.066 0.000 1.262 291 C CA 1.091 60.061 59.018 -0.080 0.000 1.733 291 C CB -0.453 27.194 27.740 -0.155 0.000 2.010 291 C HN 0.439 nan 8.230 nan 0.000 0.483 292 K N -0.276 120.062 120.400 -0.105 0.000 1.980 292 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 292 K C 2.262 178.748 176.600 -0.190 0.000 1.043 292 K CA 1.612 57.836 56.287 -0.106 0.000 0.938 292 K CB -0.438 31.979 32.500 -0.139 0.000 0.724 292 K HN 0.334 nan 8.250 nan 0.000 0.438 293 Q N -0.453 119.105 119.800 -0.404 0.000 2.389 293 Q HA -0.109 4.229 4.340 -0.002 0.000 0.213 293 Q C 1.008 176.859 176.000 -0.249 0.000 0.989 293 Q CA 1.591 57.116 55.803 -0.464 0.000 0.891 293 Q CB -0.037 28.194 28.738 -0.845 0.000 0.923 293 Q HN 0.492 nan 8.270 nan 0.000 0.455 294 G N -1.193 107.541 108.800 -0.110 0.000 3.839 294 G HA2 0.042 4.000 3.960 -0.002 0.000 0.286 294 G HA3 0.042 4.000 3.960 -0.002 0.000 0.286 294 G C -0.485 174.460 174.900 0.074 0.000 1.005 294 G CA -0.297 44.824 45.100 0.034 0.000 0.824 294 G HN 0.275 nan 8.290 nan 0.000 0.489 295 N N 1.195 119.929 118.700 0.056 0.000 2.586 295 N HA -0.126 4.613 4.740 -0.002 0.000 0.282 295 N C -0.800 174.831 175.510 0.202 0.000 1.171 295 N CA 0.529 53.664 53.050 0.142 0.000 0.733 295 N CB -0.051 38.487 38.487 0.084 0.000 0.910 295 N HN 0.278 nan 8.380 nan 0.000 0.548 296 E N 2.356 122.659 120.200 0.172 0.000 2.069 296 E HA 0.216 4.565 4.350 -0.002 0.000 0.254 296 E C -0.700 175.825 176.600 -0.126 0.000 1.088 296 E CA 0.066 56.480 56.400 0.024 0.000 1.017 296 E CB -0.190 29.469 29.700 -0.068 0.000 1.226 296 E HN 0.257 nan 8.360 nan 0.000 0.458 297 F N -0.634 119.301 119.950 -0.024 0.000 2.561 297 F HA 0.330 4.856 4.527 -0.002 0.000 0.313 297 F C 1.105 176.890 175.800 -0.026 0.000 1.126 297 F CA -1.222 56.761 58.000 -0.028 0.000 0.918 297 F CB 1.710 40.697 39.000 -0.021 0.000 1.199 297 F HN 0.201 nan 8.300 nan 0.000 0.444 298 G N 1.774 110.646 108.800 0.120 0.000 2.178 298 G HA2 0.239 4.197 3.960 -0.002 0.000 0.276 298 G HA3 0.239 4.197 3.960 -0.002 0.000 0.276 298 G C 0.696 175.630 174.900 0.056 0.000 1.038 298 G CA 0.112 45.244 45.100 0.053 0.000 1.177 298 G HN 1.023 nan 8.290 nan 0.000 0.396 299 A N 3.200 126.047 122.820 0.045 0.000 2.088 299 A HA 0.366 4.685 4.320 -0.002 0.000 0.218 299 A C 1.588 179.154 177.584 -0.030 0.000 1.420 299 A CA 1.143 53.204 52.037 0.039 0.000 1.371 299 A CB -0.221 18.816 19.000 0.062 0.000 0.788 299 A HN 0.650 nan 8.150 nan 0.000 0.575 300 T N -2.762 111.762 114.554 -0.049 0.000 3.555 300 T HA -0.013 4.336 4.350 -0.002 0.000 0.290 300 T C 1.620 176.302 174.700 -0.030 0.000 0.893 300 T CA 0.727 62.751 62.100 -0.126 0.000 1.029 300 T CB -0.096 68.633 68.868 -0.233 0.000 1.188 300 T HN 0.627 nan 8.240 nan 0.000 0.526 301 T N -0.615 113.930 114.554 -0.014 0.000 3.010 301 T HA 0.487 4.835 4.350 -0.002 0.000 0.257 301 T C 1.887 176.610 174.700 0.037 0.000 1.020 301 T CA 1.072 63.177 62.100 0.008 0.000 0.938 301 T CB 0.449 69.314 68.868 -0.006 0.000 1.049 301 T HN 0.763 nan 8.240 nan 0.000 0.522 302 G N 2.066 110.902 108.800 0.060 0.000 2.184 302 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.264 302 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.264 302 G C 0.227 175.253 174.900 0.210 0.000 0.975 302 G CA -0.038 45.129 45.100 0.112 0.000 0.642 302 G HN 0.665 nan 8.290 nan 0.000 0.536 303 R N 0.683 121.253 120.500 0.117 0.000 2.480 303 R HA 0.253 4.592 4.340 -0.002 0.000 0.303 303 R C 1.114 177.419 176.300 0.008 0.000 0.985 303 R CA -0.068 56.073 56.100 0.069 0.000 1.051 303 R CB 0.267 30.567 30.300 -0.000 0.000 0.935 303 R HN 0.419 nan 8.270 nan 0.000 0.410 304 R N 3.519 123.951 120.500 -0.113 0.000 2.458 304 R HA -0.031 4.308 4.340 -0.002 0.000 0.303 304 R C -0.359 175.717 176.300 -0.373 0.000 1.013 304 R CA 0.221 55.970 56.100 -0.585 0.000 1.026 304 R CB 0.420 30.306 30.300 -0.690 0.000 0.948 304 R HN 0.479 nan 8.270 nan 0.000 0.417 305 R N 3.581 123.858 120.500 -0.372 0.000 2.539 305 R HA 0.171 4.509 4.340 -0.002 0.000 0.275 305 R C -0.066 176.074 176.300 -0.266 0.000 1.077 305 R CA -0.391 55.550 56.100 -0.266 0.000 1.097 305 R CB 0.785 30.958 30.300 -0.212 0.000 1.018 305 R HN 0.521 nan 8.270 nan 0.000 0.483 306 R N 0.447 120.796 120.500 -0.253 0.000 2.490 306 R HA 0.187 4.526 4.340 -0.002 0.000 0.278 306 R C 0.088 176.322 176.300 -0.109 0.000 1.069 306 R CA -0.201 55.781 56.100 -0.197 0.000 1.080 306 R CB 0.951 31.154 30.300 -0.161 0.000 1.030 306 R HN 0.674 nan 8.270 nan 0.000 0.491 307 T N -1.435 113.116 114.554 -0.005 0.000 2.950 307 T HA 0.867 5.216 4.350 -0.002 0.000 0.288 307 T C 0.209 175.027 174.700 0.197 0.000 1.035 307 T CA -0.718 61.444 62.100 0.102 0.000 1.028 307 T CB 2.208 71.090 68.868 0.023 0.000 1.109 307 T HN 0.710 nan 8.240 nan 0.000 0.514 308 G N -0.664 108.265 108.800 0.213 0.000 2.451 308 G HA2 0.477 4.436 3.960 -0.002 0.000 0.292 308 G HA3 0.477 4.436 3.960 -0.002 0.000 0.292 308 G C -2.087 172.874 174.900 0.101 0.000 1.427 308 G CA -1.225 43.903 45.100 0.047 0.000 0.792 308 G HN 0.723 nan 8.290 nan 0.000 0.498 309 W N -0.524 120.899 121.300 0.205 0.000 2.283 309 W HA 0.570 5.229 4.660 -0.002 0.000 0.341 309 W C 0.544 177.278 176.519 0.358 0.000 1.206 309 W CA -0.690 56.793 57.345 0.230 0.000 1.294 309 W CB 0.795 30.276 29.460 0.035 0.000 1.154 309 W HN 0.360 nan 8.180 nan 0.000 0.613 310 L N 3.498 125.079 121.223 0.597 0.000 2.698 310 L HA -0.041 4.298 4.340 -0.002 0.000 0.272 310 L C 0.084 177.214 176.870 0.433 0.000 1.154 310 L CA 0.306 55.427 54.840 0.469 0.000 0.964 310 L CB -1.076 41.211 42.059 0.380 0.000 1.272 310 L HN 0.295 nan 8.230 nan 0.000 0.483 311 D N 3.139 123.830 120.400 0.484 0.000 2.402 311 D HA 0.050 4.689 4.640 -0.002 0.000 0.235 311 D C 0.964 177.414 176.300 0.249 0.000 1.226 311 D CA 0.134 54.399 54.000 0.441 0.000 0.918 311 D CB 0.796 41.970 40.800 0.624 0.000 1.043 311 D HN 0.703 nan 8.370 nan 0.000 0.506 312 T N 2.082 116.729 114.554 0.155 0.000 2.929 312 T HA -0.098 4.250 4.350 -0.002 0.000 0.271 312 T C 1.976 176.670 174.700 -0.011 0.000 1.085 312 T CA 0.811 62.934 62.100 0.039 0.000 1.125 312 T CB 0.089 68.958 68.868 0.001 0.000 0.874 312 T HN 0.320 nan 8.240 nan 0.000 0.494 313 V N 1.815 121.698 119.914 -0.052 0.000 2.270 313 V HA -0.118 4.000 4.120 -0.002 0.000 0.245 313 V C 2.981 179.015 176.094 -0.100 0.000 1.043 313 V CA 1.557 63.709 62.300 -0.247 0.000 1.014 313 V CB -1.420 29.919 31.823 -0.807 0.000 0.645 313 V HN 0.523 nan 8.190 nan 0.000 0.447 314 A N 0.190 123.062 122.820 0.087 0.000 1.851 314 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 314 A C 2.433 180.043 177.584 0.043 0.000 1.195 314 A CA 2.298 54.427 52.037 0.154 0.000 0.622 314 A CB -1.003 18.125 19.000 0.214 0.000 0.831 314 A HN 0.291 nan 8.150 nan 0.000 0.444 315 V N 0.210 120.146 119.914 0.036 0.000 2.277 315 V HA -0.377 3.742 4.120 -0.002 0.000 0.253 315 V C 2.640 178.783 176.094 0.082 0.000 1.067 315 V CA 2.564 64.898 62.300 0.056 0.000 1.047 315 V CB -0.866 30.973 31.823 0.026 0.000 0.649 315 V HN 0.557 nan 8.190 nan 0.000 0.447 316 R N -0.744 119.780 120.500 0.040 0.000 2.200 316 R HA -0.210 4.129 4.340 -0.002 0.000 0.234 316 R C 2.409 178.722 176.300 0.021 0.000 1.127 316 R CA 1.476 57.593 56.100 0.029 0.000 0.989 316 R CB -0.321 29.970 30.300 -0.015 0.000 0.869 316 R HN 0.394 nan 8.270 nan 0.000 0.459 317 R N 1.027 121.542 120.500 0.026 0.000 2.062 317 R HA -0.003 4.336 4.340 -0.002 0.000 0.229 317 R C 1.963 178.278 176.300 0.025 0.000 1.128 317 R CA 1.739 57.860 56.100 0.035 0.000 0.960 317 R CB -0.657 29.686 30.300 0.073 0.000 0.855 317 R HN 0.147 nan 8.270 nan 0.000 0.432 318 A N 0.256 123.088 122.820 0.021 0.000 1.851 318 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 318 A C 2.345 179.920 177.584 -0.016 0.000 1.195 318 A CA 2.064 54.100 52.037 -0.001 0.000 0.622 318 A CB -1.102 17.908 19.000 0.016 0.000 0.831 318 A HN 0.178 nan 8.150 nan 0.000 0.444 319 V N 1.359 121.289 119.914 0.026 0.000 2.277 319 V HA -0.441 3.678 4.120 -0.002 0.000 0.253 319 V C 2.879 178.944 176.094 -0.049 0.000 1.067 319 V CA 2.790 65.084 62.300 -0.009 0.000 1.047 319 V CB -1.289 30.572 31.823 0.063 0.000 0.649 319 V HN 0.933 nan 8.190 nan 0.000 0.447 320 Q N -0.354 119.430 119.800 -0.027 0.000 2.049 320 Q HA -0.107 4.232 4.340 -0.002 0.000 0.198 320 Q C 2.238 178.208 176.000 -0.049 0.000 0.971 320 Q CA 1.642 57.424 55.803 -0.036 0.000 0.833 320 Q CB -0.487 28.241 28.738 -0.017 0.000 0.896 320 Q HN 0.537 nan 8.270 nan 0.000 0.434 321 L N 1.191 122.389 121.223 -0.041 0.000 1.989 321 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 321 L C 1.698 178.501 176.870 -0.112 0.000 1.071 321 L CA 1.286 56.086 54.840 -0.067 0.000 0.749 321 L CB -0.445 41.577 42.059 -0.062 0.000 0.890 321 L HN 0.388 nan 8.230 nan 0.000 0.431 322 N N -0.316 118.315 118.700 -0.116 0.000 2.336 322 N HA -0.020 4.719 4.740 -0.002 0.000 0.189 322 N C 0.336 175.751 175.510 -0.158 0.000 1.113 322 N CA 0.836 53.802 53.050 -0.141 0.000 0.858 322 N CB 0.174 38.580 38.487 -0.134 0.000 0.970 322 N HN 0.284 nan 8.380 nan 0.000 0.471 323 S N 0.057 115.670 115.700 -0.144 0.000 3.524 323 S HA -0.194 4.274 4.470 -0.002 0.000 0.377 323 S C 0.484 174.955 174.600 -0.214 0.000 0.949 323 S CA 0.158 58.264 58.200 -0.157 0.000 1.264 323 S CB -2.534 60.579 63.200 -0.145 0.000 0.918 323 S HN 0.322 nan 8.310 nan 0.000 0.517 324 L N 0.131 121.206 121.223 -0.247 0.000 2.473 324 L HA 0.136 4.475 4.340 -0.002 0.000 0.280 324 L C 1.473 178.106 176.870 -0.395 0.000 1.266 324 L CA 0.397 55.021 54.840 -0.359 0.000 0.824 324 L CB -0.004 41.762 42.059 -0.488 0.000 1.091 324 L HN 0.568 nan 8.230 nan 0.000 0.534 325 S N -1.267 114.099 115.700 -0.557 0.000 2.653 325 S HA 0.330 4.799 4.470 -0.002 0.000 0.259 325 S C 0.273 174.553 174.600 -0.533 0.000 1.076 325 S CA 0.231 58.019 58.200 -0.686 0.000 1.051 325 S CB 1.579 63.943 63.200 -1.394 0.000 0.994 325 S HN 0.914 nan 8.310 nan 0.000 0.552 326 G N 0.504 109.036 108.800 -0.447 0.000 2.550 326 G HA2 0.615 4.574 3.960 -0.002 0.000 0.293 326 G HA3 0.615 4.574 3.960 -0.002 0.000 0.293 326 G C -2.272 172.483 174.900 -0.241 0.000 1.402 326 G CA -0.540 44.463 45.100 -0.162 0.000 0.784 326 G HN 0.058 nan 8.290 nan 0.000 0.482 327 F N -0.376 119.595 119.950 0.034 0.000 2.551 327 F HA 0.588 5.113 4.527 -0.002 0.000 0.316 327 F C 0.124 175.962 175.800 0.065 0.000 1.089 327 F CA -0.811 57.214 58.000 0.042 0.000 0.915 327 F CB 2.384 41.403 39.000 0.032 0.000 1.186 327 F HN 0.545 nan 8.300 nan 0.000 0.456 328 C N 6.276 125.762 119.300 0.311 0.000 2.239 328 C HA 0.642 5.101 4.460 -0.002 0.000 0.323 328 C C -0.733 174.391 174.990 0.224 0.000 1.205 328 C CA -0.827 58.317 59.018 0.209 0.000 1.584 328 C CB -0.970 26.854 27.740 0.141 0.000 2.201 328 C HN 0.658 nan 8.230 nan 0.000 0.475 329 L N 7.760 129.098 121.223 0.192 0.000 2.283 329 L HA 0.505 4.843 4.340 -0.002 0.000 0.287 329 L C 0.692 177.664 176.870 0.171 0.000 1.073 329 L CA 0.862 55.809 54.840 0.178 0.000 0.822 329 L CB 0.805 42.964 42.059 0.167 0.000 1.186 329 L HN 0.871 nan 8.230 nan 0.000 0.436 330 T N 1.076 115.735 114.554 0.174 0.000 2.918 330 T HA 0.522 4.870 4.350 -0.002 0.000 0.286 330 T C 0.216 175.044 174.700 0.214 0.000 1.026 330 T CA -0.636 61.565 62.100 0.168 0.000 1.031 330 T CB 1.509 70.455 68.868 0.130 0.000 1.046 330 T HN 0.588 nan 8.240 nan 0.000 0.479 331 K N 0.050 120.583 120.400 0.222 0.000 3.391 331 K HA -0.152 4.167 4.320 -0.002 0.000 0.307 331 K C 0.940 177.707 176.600 0.279 0.000 1.304 331 K CA 0.706 57.161 56.287 0.280 0.000 0.904 331 K CB -2.170 30.576 32.500 0.409 0.000 1.293 331 K HN 0.652 nan 8.250 nan 0.000 0.470 332 L N 2.771 124.149 121.223 0.258 0.000 2.034 332 L HA -0.243 4.096 4.340 -0.002 0.000 0.217 332 L C 2.234 179.270 176.870 0.277 0.000 1.077 332 L CA 2.797 57.800 54.840 0.272 0.000 0.769 332 L CB -0.372 41.829 42.059 0.236 0.000 0.890 332 L HN 0.381 nan 8.230 nan 0.000 0.435 333 D N -1.495 119.052 120.400 0.246 0.000 2.228 333 D HA -0.197 4.442 4.640 -0.002 0.000 0.203 333 D C 1.993 178.336 176.300 0.072 0.000 0.988 333 D CA 1.564 55.694 54.000 0.216 0.000 0.864 333 D CB -0.658 40.292 40.800 0.251 0.000 0.928 333 D HN 0.383 nan 8.370 nan 0.000 0.469 334 V N 1.123 121.041 119.914 0.006 0.000 2.626 334 V HA -0.186 3.932 4.120 -0.002 0.000 0.252 334 V C 2.568 178.545 176.094 -0.195 0.000 1.067 334 V CA 0.988 63.183 62.300 -0.174 0.000 1.081 334 V CB -0.479 31.155 31.823 -0.315 0.000 0.686 334 V HN 0.229 nan 8.190 nan 0.000 0.468 335 L N -0.684 120.450 121.223 -0.149 0.000 2.478 335 L HA 0.059 4.397 4.340 -0.002 0.000 0.223 335 L C 0.441 177.029 176.870 -0.469 0.000 1.140 335 L CA 0.035 54.692 54.840 -0.305 0.000 0.842 335 L CB -0.594 41.240 42.059 -0.375 0.000 0.953 335 L HN 0.289 nan 8.230 nan 0.000 0.452 336 D N 0.909 121.187 120.400 -0.202 0.000 2.472 336 D HA 0.240 4.878 4.640 -0.002 0.000 0.237 336 D C 1.319 177.522 176.300 -0.162 0.000 1.141 336 D CA 1.337 55.223 54.000 -0.189 0.000 0.875 336 D CB 0.894 41.751 40.800 0.095 0.000 1.192 336 D HN 0.227 nan 8.370 nan 0.000 0.450 337 G N 0.841 109.525 108.800 -0.193 0.000 2.241 337 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 337 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 337 G C 0.411 175.203 174.900 -0.180 0.000 0.998 337 G CA -0.059 44.988 45.100 -0.087 0.000 0.621 337 G HN 0.465 nan 8.290 nan 0.000 0.519 338 L N 0.377 121.401 121.223 -0.332 0.000 2.461 338 L HA 0.301 4.640 4.340 -0.002 0.000 0.272 338 L C 1.825 178.536 176.870 -0.266 0.000 1.197 338 L CA -0.300 54.324 54.840 -0.359 0.000 0.836 338 L CB 0.627 42.444 42.059 -0.404 0.000 1.105 338 L HN -0.058 nan 8.230 nan 0.000 0.477 339 K N 1.632 121.922 120.400 -0.183 0.000 2.314 339 K HA 0.048 4.366 4.320 -0.002 0.000 0.198 339 K C -0.203 176.346 176.600 -0.085 0.000 1.045 339 K CA 0.725 56.947 56.287 -0.108 0.000 0.988 339 K CB 0.334 32.785 32.500 -0.082 0.000 0.783 339 K HN 0.793 nan 8.250 nan 0.000 0.484 340 E N -0.769 119.371 120.200 -0.100 0.000 2.388 340 E HA 0.241 4.590 4.350 -0.002 0.000 0.289 340 E C -0.897 175.664 176.600 -0.065 0.000 0.944 340 E CA -0.899 55.455 56.400 -0.077 0.000 0.792 340 E CB 1.329 30.977 29.700 -0.087 0.000 1.239 340 E HN -0.148 nan 8.360 nan 0.000 0.412 341 V N 0.072 119.963 119.914 -0.038 0.000 2.459 341 V HA 0.750 4.868 4.120 -0.002 0.000 0.295 341 V C -0.537 175.500 176.094 -0.095 0.000 1.029 341 V CA -0.769 61.573 62.300 0.069 0.000 0.874 341 V CB 1.075 32.956 31.823 0.097 0.000 0.985 341 V HN 0.822 nan 8.190 nan 0.000 0.438 342 K N 5.785 125.871 120.400 -0.524 0.000 2.378 342 K HA 0.856 5.175 4.320 -0.002 0.000 0.252 342 K C -0.964 175.483 176.600 -0.255 0.000 0.931 342 K CA -0.947 55.035 56.287 -0.508 0.000 0.794 342 K CB 2.649 34.579 32.500 -0.951 0.000 1.181 342 K HN 0.897 nan 8.250 nan 0.000 0.425 343 L N -0.827 120.422 121.223 0.043 0.000 2.286 343 L HA 0.727 5.066 4.340 -0.002 0.000 0.265 343 L C -0.726 176.370 176.870 0.376 0.000 1.012 343 L CA -1.175 53.801 54.840 0.227 0.000 0.818 343 L CB 1.791 43.932 42.059 0.137 0.000 1.337 343 L HN 0.842 nan 8.230 nan 0.000 0.438 344 C N 2.203 121.746 119.300 0.406 0.000 2.265 344 C HA 0.520 4.979 4.460 -0.002 0.000 0.332 344 C C 1.565 176.615 174.990 0.100 0.000 1.248 344 C CA -0.043 59.146 59.018 0.285 0.000 1.727 344 C CB 0.028 27.954 27.740 0.311 0.000 2.348 344 C HN 0.716 nan 8.230 nan 0.000 0.519 345 V N 3.895 123.824 119.914 0.025 0.000 3.174 345 V HA 0.525 4.644 4.120 -0.002 0.000 0.254 345 V C 0.845 176.885 176.094 -0.090 0.000 1.120 345 V CA 1.138 63.420 62.300 -0.030 0.000 1.114 345 V CB -0.971 30.839 31.823 -0.022 0.000 0.756 345 V HN 1.255 nan 8.190 nan 0.000 0.467 346 A N -1.437 121.323 122.820 -0.099 0.000 2.586 346 A HA 0.769 5.088 4.320 -0.002 0.000 0.290 346 A C -1.890 175.687 177.584 -0.011 0.000 1.086 346 A CA -0.583 51.371 52.037 -0.138 0.000 0.665 346 A CB 0.923 19.873 19.000 -0.084 0.000 1.279 346 A HN 0.144 nan 8.150 nan 0.000 0.423 347 Y N -0.028 120.232 120.300 -0.067 0.000 2.387 347 Y HA 0.741 5.290 4.550 -0.002 0.000 0.336 347 Y C 0.531 176.384 175.900 -0.078 0.000 1.067 347 Y CA -1.087 56.967 58.100 -0.076 0.000 1.114 347 Y CB 1.653 40.059 38.460 -0.089 0.000 1.208 347 Y HN 0.717 nan 8.280 nan 0.000 0.458 348 R N 3.236 123.786 120.500 0.084 0.000 2.239 348 R HA 0.400 4.738 4.340 -0.002 0.000 0.332 348 R C -0.799 175.495 176.300 -0.011 0.000 0.988 348 R CA -0.446 55.663 56.100 0.014 0.000 0.859 348 R CB 0.065 30.356 30.300 -0.015 0.000 1.148 348 R HN 0.494 nan 8.270 nan 0.000 0.482 349 M N 5.465 125.058 119.600 -0.011 0.000 2.219 349 M HA 0.155 4.634 4.480 -0.002 0.000 0.307 349 M C -1.285 174.992 176.300 -0.037 0.000 1.116 349 M CA -2.311 52.967 55.300 -0.037 0.000 1.181 349 M CB 0.114 32.693 32.600 -0.034 0.000 1.410 349 M HN 0.453 nan 8.290 nan 0.000 0.454 350 P HA -0.092 nan 4.420 nan 0.000 0.239 350 P C 0.053 177.338 177.300 -0.025 0.000 1.184 350 P CA 1.101 64.182 63.100 -0.032 0.000 0.760 350 P CB -0.062 31.620 31.700 -0.030 0.000 0.884 351 D N -2.093 118.293 120.400 -0.024 0.000 2.469 351 D HA 0.149 4.787 4.640 -0.002 0.000 0.213 351 D C 1.373 177.662 176.300 -0.018 0.000 1.135 351 D CA 0.251 54.239 54.000 -0.020 0.000 0.834 351 D CB -0.135 40.653 40.800 -0.019 0.000 1.009 351 D HN 0.196 nan 8.370 nan 0.000 0.507 352 G N 0.623 109.411 108.800 -0.019 0.000 2.238 352 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 352 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 352 G C 0.280 175.170 174.900 -0.016 0.000 0.996 352 G CA -0.307 44.782 45.100 -0.017 0.000 0.632 352 G HN 0.390 nan 8.290 nan 0.000 0.503 353 R N 1.231 121.721 120.500 -0.017 0.000 2.623 353 R HA 0.432 4.770 4.340 -0.002 0.000 0.271 353 R C 0.228 176.522 176.300 -0.010 0.000 1.043 353 R CA 0.400 56.491 56.100 -0.015 0.000 1.083 353 R CB 0.621 30.910 30.300 -0.018 0.000 0.974 353 R HN 0.526 nan 8.270 nan 0.000 0.436 354 E N 2.276 122.469 120.200 -0.012 0.000 2.166 354 E HA 0.437 4.786 4.350 -0.002 0.000 0.275 354 E C -1.486 175.105 176.600 -0.016 0.000 0.941 354 E CA -0.803 55.592 56.400 -0.010 0.000 0.784 354 E CB 1.648 31.337 29.700 -0.018 0.000 1.115 354 E HN 0.266 nan 8.360 nan 0.000 0.399 355 V N 3.189 123.094 119.914 -0.014 0.000 3.147 355 V HA 0.453 4.572 4.120 -0.002 0.000 0.299 355 V C -0.883 175.152 176.094 -0.099 0.000 1.302 355 V CA 0.017 62.292 62.300 -0.040 0.000 1.015 355 V CB 2.503 34.311 31.823 -0.024 0.000 1.086 355 V HN 0.900 nan 8.190 nan 0.000 0.437 356 T N 0.333 114.816 114.554 -0.119 0.000 3.350 356 T HA 0.588 4.937 4.350 -0.002 0.000 0.246 356 T C -0.175 174.426 174.700 -0.166 0.000 1.284 356 T CA -0.258 61.736 62.100 -0.177 0.000 1.329 356 T CB -0.045 68.748 68.868 -0.124 0.000 1.033 356 T HN 0.785 nan 8.240 nan 0.000 0.632 357 T N 1.803 116.249 114.554 -0.180 0.000 2.889 357 T HA 0.637 4.986 4.350 -0.002 0.000 0.315 357 T C -0.577 174.050 174.700 -0.121 0.000 1.291 357 T CA -0.597 61.429 62.100 -0.123 0.000 1.028 357 T CB 2.121 70.945 68.868 -0.073 0.000 1.235 357 T HN 0.631 nan 8.240 nan 0.000 0.491 358 T N 1.041 115.549 114.554 -0.077 0.000 2.945 358 T HA 0.809 5.158 4.350 -0.002 0.000 0.286 358 T C -2.823 171.764 174.700 -0.189 0.000 1.025 358 T CA -1.928 60.126 62.100 -0.076 0.000 1.039 358 T CB 1.097 69.997 68.868 0.053 0.000 1.068 358 T HN 0.245 nan 8.240 nan 0.000 0.497 359 P HA 0.372 nan 4.420 nan 0.000 0.282 359 P C 0.570 177.800 177.300 -0.117 0.000 1.249 359 P CA -0.802 62.012 63.100 -0.477 0.000 0.806 359 P CB 0.798 31.934 31.700 -0.940 0.000 0.984 360 L N 1.439 122.710 121.223 0.080 0.000 1.958 360 L HA 0.153 4.491 4.340 -0.002 0.000 0.215 360 L C 1.371 178.522 176.870 0.468 0.000 1.146 360 L CA 0.278 55.272 54.840 0.257 0.000 1.182 360 L CB -1.280 40.846 42.059 0.111 0.000 1.060 360 L HN 0.397 nan 8.230 nan 0.000 0.623 361 A N -0.240 122.767 122.820 0.311 0.000 2.599 361 A HA 0.087 4.406 4.320 -0.002 0.000 0.240 361 A C 1.422 179.262 177.584 0.427 0.000 1.109 361 A CA 0.759 52.998 52.037 0.336 0.000 0.798 361 A CB -0.188 18.961 19.000 0.248 0.000 1.050 361 A HN 0.580 nan 8.150 nan 0.000 0.518 362 A N -0.272 122.699 122.820 0.252 0.000 1.902 362 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 362 A C 1.673 179.367 177.584 0.183 0.000 1.181 362 A CA 2.076 54.165 52.037 0.088 0.000 0.623 362 A CB -0.705 18.210 19.000 -0.141 0.000 0.818 362 A HN 0.831 nan 8.150 nan 0.000 0.443 363 D N 0.782 121.269 120.400 0.146 0.000 2.116 363 D HA -0.144 4.495 4.640 -0.002 0.000 0.193 363 D C 0.918 177.314 176.300 0.160 0.000 0.998 363 D CA 1.514 55.582 54.000 0.114 0.000 0.836 363 D CB -0.533 40.319 40.800 0.087 0.000 0.951 363 D HN 0.427 nan 8.370 nan 0.000 0.449 364 D N -0.810 119.710 120.400 0.199 0.000 2.411 364 D HA -0.142 4.496 4.640 -0.002 0.000 0.226 364 D C 1.112 177.426 176.300 0.024 0.000 0.988 364 D CA 0.352 54.407 54.000 0.092 0.000 0.938 364 D CB -0.481 40.338 40.800 0.032 0.000 0.883 364 D HN 0.476 nan 8.370 nan 0.000 0.525 365 W N 0.287 121.578 121.300 -0.015 0.000 3.103 365 W HA 0.227 4.885 4.660 -0.002 0.000 0.325 365 W C 1.998 178.481 176.519 -0.060 0.000 1.170 365 W CA -0.723 56.597 57.345 -0.042 0.000 1.712 365 W CB 0.010 29.460 29.460 -0.017 0.000 1.068 365 W HN -0.196 nan 8.180 nan 0.000 0.592 366 K N 0.675 121.159 120.400 0.140 0.000 2.227 366 K HA -0.199 4.119 4.320 -0.002 0.000 0.208 366 K C 1.699 178.314 176.600 0.026 0.000 1.045 366 K CA 1.968 58.292 56.287 0.062 0.000 0.931 366 K CB -0.565 31.957 32.500 0.037 0.000 0.721 366 K HN 0.198 nan 8.250 nan 0.000 0.469 367 G N -1.699 107.102 108.800 0.003 0.000 4.399 367 G HA2 0.186 4.144 3.960 -0.002 0.000 0.268 367 G HA3 0.186 4.144 3.960 -0.002 0.000 0.268 367 G C -0.689 174.183 174.900 -0.047 0.000 1.038 367 G CA -0.283 44.806 45.100 -0.019 0.000 0.811 367 G HN 0.054 nan 8.290 nan 0.000 0.408 368 V N 1.417 121.284 119.914 -0.077 0.000 2.872 368 V HA 0.236 4.355 4.120 -0.002 0.000 0.307 368 V C -0.054 175.956 176.094 -0.141 0.000 1.072 368 V CA 0.246 62.444 62.300 -0.169 0.000 1.148 368 V CB 1.196 32.797 31.823 -0.370 0.000 0.954 368 V HN 0.238 nan 8.190 nan 0.000 0.490 369 E N 4.621 124.744 120.200 -0.129 0.000 2.272 369 E HA 0.378 4.727 4.350 -0.002 0.000 0.269 369 E C -2.711 173.845 176.600 -0.074 0.000 0.877 369 E CA -1.878 54.472 56.400 -0.084 0.000 0.755 369 E CB 2.521 32.185 29.700 -0.059 0.000 1.192 369 E HN 0.435 nan 8.360 nan 0.000 0.422 370 P HA 0.235 nan 4.420 nan 0.000 0.271 370 P C -0.268 176.702 177.300 -0.551 0.000 1.220 370 P CA 0.022 62.934 63.100 -0.313 0.000 0.768 370 P CB 0.561 32.001 31.700 -0.434 0.000 0.848 371 I N 4.530 124.840 120.570 -0.434 0.000 2.428 371 I HA 0.231 4.400 4.170 -0.002 0.000 0.279 371 I C 0.346 176.278 176.117 -0.308 0.000 1.040 371 I CA -0.927 60.182 61.300 -0.318 0.000 1.171 371 I CB 0.155 38.082 38.000 -0.122 0.000 1.312 371 I HN 0.235 nan 8.210 nan 0.000 0.470 372 Y N 3.383 123.670 120.300 -0.022 0.000 2.230 372 Y HA 0.306 4.855 4.550 -0.002 0.000 0.354 372 Y C 0.919 176.780 175.900 -0.065 0.000 1.343 372 Y CA -0.790 57.271 58.100 -0.066 0.000 1.693 372 Y CB 0.407 38.770 38.460 -0.161 0.000 1.553 372 Y HN 0.446 nan 8.280 nan 0.000 0.599 373 E N 0.004 120.283 120.200 0.131 0.000 3.079 373 E HA 0.154 4.502 4.350 -0.002 0.000 0.329 373 E C -1.474 175.127 176.600 0.002 0.000 1.166 373 E CA -0.240 56.185 56.400 0.043 0.000 0.876 373 E CB 0.233 29.954 29.700 0.035 0.000 1.479 373 E HN 0.659 nan 8.360 nan 0.000 0.384 374 T N 3.283 117.812 114.554 -0.041 0.000 2.822 374 T HA 0.076 4.424 4.350 -0.002 0.000 0.288 374 T C 0.302 174.988 174.700 -0.023 0.000 0.991 374 T CA 0.735 62.779 62.100 -0.092 0.000 1.176 374 T CB 0.103 68.894 68.868 -0.128 0.000 0.951 374 T HN 0.372 nan 8.240 nan 0.000 0.526 375 M N 4.304 123.913 119.600 0.014 0.000 2.644 375 M HA 0.404 4.883 4.480 -0.002 0.000 0.316 375 M C -2.275 174.075 176.300 0.083 0.000 1.200 375 M CA -2.559 52.790 55.300 0.081 0.000 0.944 375 M CB 1.924 34.628 32.600 0.173 0.000 1.691 375 M HN 0.256 nan 8.290 nan 0.000 0.471 376 P HA 0.093 nan 4.420 nan 0.000 0.270 376 P C -0.340 177.054 177.300 0.158 0.000 1.227 376 P CA -0.045 63.116 63.100 0.101 0.000 0.788 376 P CB 0.440 32.208 31.700 0.113 0.000 0.926 377 G N -0.236 108.613 108.800 0.081 0.000 2.882 377 G HA2 0.636 4.595 3.960 -0.002 0.000 0.164 377 G HA3 0.636 4.595 3.960 -0.002 0.000 0.164 377 G C -1.534 173.517 174.900 0.251 0.000 1.429 377 G CA -0.600 44.479 45.100 -0.034 0.000 1.059 377 G HN 0.678 nan 8.290 nan 0.000 0.581 378 W N -2.019 119.279 121.300 -0.003 0.000 3.901 378 W HA 0.492 5.151 4.660 -0.002 0.000 0.274 378 W C 0.214 176.740 176.519 0.012 0.000 1.278 378 W CA -0.228 57.121 57.345 0.006 0.000 1.235 378 W CB 0.460 29.925 29.460 0.007 0.000 1.261 378 W HN 0.594 nan 8.180 nan 0.000 0.546 379 S N -0.424 115.389 115.700 0.188 0.000 2.524 379 S HA 0.137 4.605 4.470 -0.002 0.000 0.216 379 S C 0.113 174.818 174.600 0.176 0.000 0.987 379 S CA 0.068 58.336 58.200 0.112 0.000 0.909 379 S CB -0.106 63.140 63.200 0.076 0.000 0.781 379 S HN 0.582 nan 8.310 nan 0.000 0.521 380 E N 1.977 122.343 120.200 0.276 0.000 2.383 380 E HA 0.319 4.668 4.350 -0.002 0.000 0.264 380 E C -0.619 176.163 176.600 0.303 0.000 1.050 380 E CA -0.222 56.318 56.400 0.232 0.000 0.896 380 E CB 0.777 30.578 29.700 0.168 0.000 0.982 380 E HN 0.177 nan 8.360 nan 0.000 0.424 381 S N 0.632 116.454 115.700 0.204 0.000 2.475 381 S HA 0.139 4.607 4.470 -0.002 0.000 0.281 381 S C 0.447 175.165 174.600 0.196 0.000 1.198 381 S CA -0.682 57.650 58.200 0.220 0.000 1.063 381 S CB 0.542 63.853 63.200 0.185 0.000 0.972 381 S HN 0.545 nan 8.310 nan 0.000 0.486 382 T N 3.275 117.973 114.554 0.240 0.000 3.069 382 T HA 0.210 4.558 4.350 -0.002 0.000 0.252 382 T C 0.210 175.030 174.700 0.200 0.000 1.053 382 T CA -0.341 61.854 62.100 0.158 0.000 0.964 382 T CB -0.346 68.594 68.868 0.120 0.000 1.005 382 T HN 0.544 nan 8.240 nan 0.000 0.532 383 F N 3.548 123.547 119.950 0.081 0.000 2.557 383 F HA 0.439 4.965 4.527 -0.002 0.000 0.384 383 F C 1.431 177.259 175.800 0.047 0.000 1.057 383 F CA 0.009 58.047 58.000 0.063 0.000 1.169 383 F CB -0.529 38.503 39.000 0.054 0.000 1.070 383 F HN 0.406 nan 8.300 nan 0.000 0.554 384 G N 3.764 112.294 108.800 -0.451 0.000 2.184 384 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.264 384 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.264 384 G C 0.044 174.829 174.900 -0.191 0.000 0.975 384 G CA 0.090 44.908 45.100 -0.471 0.000 0.642 384 G HN 0.769 nan 8.290 nan 0.000 0.536 385 V N 0.026 119.888 119.914 -0.088 0.000 2.763 385 V HA 0.306 4.424 4.120 -0.002 0.000 0.306 385 V C 1.299 177.371 176.094 -0.036 0.000 1.059 385 V CA 1.365 63.638 62.300 -0.046 0.000 1.138 385 V CB 1.419 33.231 31.823 -0.017 0.000 0.940 385 V HN 0.405 nan 8.190 nan 0.000 0.489 386 K N 1.382 121.764 120.400 -0.029 0.000 2.483 386 K HA 0.288 4.607 4.320 -0.002 0.000 0.206 386 K C -0.504 176.092 176.600 -0.006 0.000 1.086 386 K CA -0.173 56.104 56.287 -0.017 0.000 1.052 386 K CB 0.659 33.146 32.500 -0.022 0.000 0.904 386 K HN 0.778 nan 8.250 nan 0.000 0.557 387 D N -0.283 120.112 120.400 -0.008 0.000 2.619 387 D HA 0.245 4.884 4.640 -0.002 0.000 0.241 387 D C 0.651 176.946 176.300 -0.008 0.000 1.087 387 D CA -0.611 53.386 54.000 -0.005 0.000 0.851 387 D CB 1.391 42.187 40.800 -0.007 0.000 1.474 387 D HN -0.196 nan 8.370 nan 0.000 0.478 388 R N 0.603 121.100 120.500 -0.004 0.000 2.083 388 R HA -0.073 4.266 4.340 -0.002 0.000 0.237 388 R C 1.474 177.760 176.300 -0.022 0.000 1.137 388 R CA 1.373 57.467 56.100 -0.010 0.000 0.951 388 R CB -0.196 30.102 30.300 -0.003 0.000 0.851 388 R HN 0.352 nan 8.270 nan 0.000 0.434 389 S N -0.111 115.579 115.700 -0.016 0.000 2.584 389 S HA -0.045 4.423 4.470 -0.002 0.000 0.240 389 S C 1.432 176.018 174.600 -0.023 0.000 0.975 389 S CA 0.856 59.045 58.200 -0.019 0.000 0.949 389 S CB 0.249 63.443 63.200 -0.010 0.000 0.761 389 S HN 0.573 nan 8.310 nan 0.000 0.536 390 G N 0.480 109.264 108.800 -0.027 0.000 3.126 390 G HA2 0.341 4.300 3.960 -0.002 0.000 0.224 390 G HA3 0.341 4.300 3.960 -0.002 0.000 0.224 390 G C 0.171 175.042 174.900 -0.047 0.000 1.142 390 G CA -0.333 44.751 45.100 -0.026 0.000 0.759 390 G HN 0.379 nan 8.290 nan 0.000 0.550 391 L N 2.469 123.649 121.223 -0.072 0.000 2.289 391 L HA 0.387 4.726 4.340 -0.002 0.000 0.285 391 L C -1.970 174.808 176.870 -0.154 0.000 1.049 391 L CA -2.137 52.620 54.840 -0.138 0.000 0.804 391 L CB 1.638 43.612 42.059 -0.142 0.000 1.195 391 L HN -0.086 nan 8.230 nan 0.000 0.428 392 P HA 0.044 nan 4.420 nan 0.000 0.274 392 P C -0.082 177.116 177.300 -0.170 0.000 1.237 392 P CA -0.423 62.583 63.100 -0.156 0.000 0.793 392 P CB 1.238 32.852 31.700 -0.144 0.000 0.977 393 Q N 2.296 122.045 119.800 -0.085 0.000 2.133 393 Q HA -0.228 4.111 4.340 -0.002 0.000 0.208 393 Q C 2.151 178.115 176.000 -0.060 0.000 0.991 393 Q CA 2.774 58.543 55.803 -0.056 0.000 0.867 393 Q CB -1.282 27.446 28.738 -0.016 0.000 0.911 393 Q HN 0.591 nan 8.270 nan 0.000 0.417 394 A N 0.181 122.972 122.820 -0.048 0.000 1.849 394 A HA -0.217 4.101 4.320 -0.002 0.000 0.217 394 A C 2.300 179.820 177.584 -0.108 0.000 1.202 394 A CA 2.597 54.648 52.037 0.022 0.000 0.629 394 A CB -1.511 17.595 19.000 0.177 0.000 0.834 394 A HN 0.548 nan 8.150 nan 0.000 0.447 395 A N -0.840 121.633 122.820 -0.579 0.000 1.933 395 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 395 A C 2.227 179.641 177.584 -0.284 0.000 1.175 395 A CA 1.541 53.030 52.037 -0.913 0.000 0.628 395 A CB -0.639 17.432 19.000 -1.549 0.000 0.814 395 A HN 0.505 nan 8.150 nan 0.000 0.444 396 L N -0.414 120.685 121.223 -0.207 0.000 2.013 396 L HA -0.289 4.049 4.340 -0.002 0.000 0.212 396 L C 2.388 179.256 176.870 -0.004 0.000 1.073 396 L CA 2.023 56.816 54.840 -0.079 0.000 0.753 396 L CB -0.619 41.400 42.059 -0.067 0.000 0.890 396 L HN 0.557 nan 8.230 nan 0.000 0.432 397 N N -1.427 117.282 118.700 0.015 0.000 2.120 397 N HA -0.276 4.462 4.740 -0.002 0.000 0.188 397 N C 1.826 177.405 175.510 0.115 0.000 1.024 397 N CA 1.179 54.265 53.050 0.060 0.000 0.852 397 N CB -0.252 38.279 38.487 0.073 0.000 1.003 397 N HN 0.252 nan 8.380 nan 0.000 0.424 398 Y N 1.860 122.176 120.300 0.027 0.000 2.256 398 Y HA -0.195 4.354 4.550 -0.002 0.000 0.288 398 Y C 1.834 177.764 175.900 0.049 0.000 1.155 398 Y CA 1.218 59.367 58.100 0.083 0.000 1.203 398 Y CB 0.014 38.580 38.460 0.175 0.000 0.980 398 Y HN 0.053 nan 8.280 nan 0.000 0.530 399 I N -0.114 120.542 120.570 0.144 0.000 2.235 399 I HA -0.182 3.987 4.170 -0.002 0.000 0.241 399 I C 2.265 178.380 176.117 -0.004 0.000 1.085 399 I CA 1.275 62.610 61.300 0.058 0.000 1.378 399 I CB -1.536 36.505 38.000 0.069 0.000 1.076 399 I HN 0.077 nan 8.210 nan 0.000 0.415 400 K N 1.435 121.841 120.400 0.009 0.000 2.044 400 K HA -0.249 4.070 4.320 -0.002 0.000 0.210 400 K C 2.316 178.902 176.600 -0.023 0.000 1.049 400 K CA 1.683 57.970 56.287 -0.000 0.000 0.927 400 K CB -0.201 32.303 32.500 0.008 0.000 0.713 400 K HN -0.012 nan 8.250 nan 0.000 0.443 401 R N 0.843 121.320 120.500 -0.040 0.000 2.070 401 R HA 0.005 4.344 4.340 -0.002 0.000 0.233 401 R C 2.039 178.275 176.300 -0.107 0.000 1.137 401 R CA 1.981 58.041 56.100 -0.067 0.000 0.945 401 R CB -0.699 29.555 30.300 -0.075 0.000 0.845 401 R HN 0.379 nan 8.270 nan 0.000 0.430 402 I N 0.349 120.813 120.570 -0.175 0.000 2.454 402 I HA -0.229 3.940 4.170 -0.002 0.000 0.254 402 I C 1.820 177.857 176.117 -0.133 0.000 1.156 402 I CA 1.476 62.654 61.300 -0.204 0.000 1.433 402 I CB -0.393 37.427 38.000 -0.300 0.000 1.082 402 I HN 0.297 nan 8.210 nan 0.000 0.432 403 E N 0.974 121.132 120.200 -0.070 0.000 2.072 403 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 403 E C 2.073 178.667 176.600 -0.010 0.000 0.985 403 E CA 1.113 57.505 56.400 -0.012 0.000 0.801 403 E CB 0.031 29.738 29.700 0.012 0.000 0.750 403 E HN 0.509 nan 8.360 nan 0.000 0.452 404 E N 0.733 120.918 120.200 -0.025 0.000 2.015 404 E HA -0.152 4.196 4.350 -0.002 0.000 0.191 404 E C 2.091 178.676 176.600 -0.026 0.000 0.991 404 E CA 0.771 57.159 56.400 -0.020 0.000 0.802 404 E CB -0.155 29.532 29.700 -0.022 0.000 0.759 404 E HN 0.158 nan 8.360 nan 0.000 0.447 405 L N 0.918 122.114 121.223 -0.045 0.000 2.351 405 L HA -0.179 4.159 4.340 -0.002 0.000 0.220 405 L C 2.260 179.108 176.870 -0.036 0.000 1.127 405 L CA 1.476 56.288 54.840 -0.047 0.000 0.786 405 L CB -0.403 41.616 42.059 -0.067 0.000 0.914 405 L HN 0.395 nan 8.230 nan 0.000 0.443 406 T N -6.806 107.735 114.554 -0.021 0.000 2.964 406 T HA 0.278 4.627 4.350 -0.002 0.000 0.250 406 T C 1.479 176.208 174.700 0.048 0.000 0.982 406 T CA 0.454 62.570 62.100 0.027 0.000 0.959 406 T CB 0.890 69.801 68.868 0.071 0.000 1.141 406 T HN 0.263 nan 8.240 nan 0.000 0.494 407 G N 1.298 110.118 108.800 0.033 0.000 2.184 407 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.264 407 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.264 407 G C 0.042 174.968 174.900 0.044 0.000 0.975 407 G CA 0.156 45.271 45.100 0.026 0.000 0.642 407 G HN 0.852 nan 8.290 nan 0.000 0.536 408 V N 2.153 122.131 119.914 0.106 0.000 2.472 408 V HA 0.613 4.732 4.120 -0.002 0.000 0.290 408 V C -1.593 174.607 176.094 0.178 0.000 1.037 408 V CA -1.742 60.643 62.300 0.142 0.000 0.908 408 V CB 1.888 33.891 31.823 0.301 0.000 0.985 408 V HN 0.206 nan 8.190 nan 0.000 0.454 409 P HA 0.380 nan 4.420 nan 0.000 0.285 409 P C -0.517 176.893 177.300 0.183 0.000 1.259 409 P CA -0.281 62.889 63.100 0.116 0.000 0.794 409 P CB 1.273 33.014 31.700 0.068 0.000 0.940 410 I N 3.803 124.477 120.570 0.174 0.000 2.243 410 I HA 0.022 4.191 4.170 -0.002 0.000 0.297 410 I C 0.924 177.131 176.117 0.150 0.000 1.161 410 I CA 0.046 61.470 61.300 0.207 0.000 1.298 410 I CB -0.047 38.040 38.000 0.145 0.000 1.475 410 I HN 0.193 nan 8.210 nan 0.000 0.561 411 D N 5.356 125.849 120.400 0.155 0.000 2.350 411 D HA 0.089 4.728 4.640 -0.002 0.000 0.216 411 D C 0.413 176.774 176.300 0.103 0.000 0.968 411 D CA 1.271 55.346 54.000 0.124 0.000 0.894 411 D CB 0.453 41.344 40.800 0.152 0.000 0.909 411 D HN 0.370 nan 8.370 nan 0.000 0.520 412 I N 0.481 121.121 120.570 0.116 0.000 2.607 412 I HA 0.273 4.441 4.170 -0.002 0.000 0.290 412 I C -0.648 175.534 176.117 0.109 0.000 1.129 412 I CA -0.554 60.805 61.300 0.098 0.000 1.042 412 I CB 2.791 40.845 38.000 0.090 0.000 1.242 412 I HN -0.338 nan 8.210 nan 0.000 0.421 413 I N 3.508 124.133 120.570 0.092 0.000 2.693 413 I HA 0.533 4.701 4.170 -0.002 0.000 0.303 413 I C -0.296 175.876 176.117 0.091 0.000 1.025 413 I CA -0.680 60.679 61.300 0.098 0.000 1.086 413 I CB 2.206 40.255 38.000 0.083 0.000 1.268 413 I HN 0.449 nan 8.210 nan 0.000 0.440 414 S N 1.449 117.213 115.700 0.107 0.000 2.779 414 S HA 0.297 4.765 4.470 -0.002 0.000 0.293 414 S C 0.225 174.899 174.600 0.124 0.000 1.150 414 S CA -0.529 57.733 58.200 0.103 0.000 1.057 414 S CB 0.823 64.090 63.200 0.110 0.000 1.021 414 S HN 0.769 nan 8.310 nan 0.000 0.485 415 T N 1.168 115.782 114.554 0.100 0.000 3.206 415 T HA 0.580 4.928 4.350 -0.002 0.000 0.253 415 T C 0.798 175.618 174.700 0.201 0.000 1.042 415 T CA 0.139 62.320 62.100 0.134 0.000 0.931 415 T CB -0.032 68.869 68.868 0.055 0.000 1.029 415 T HN 1.046 nan 8.240 nan 0.000 0.564 416 G N 1.106 110.020 108.800 0.190 0.000 2.368 416 G HA2 0.458 4.416 3.960 -0.002 0.000 0.293 416 G HA3 0.458 4.416 3.960 -0.002 0.000 0.293 416 G C -2.832 172.175 174.900 0.179 0.000 1.467 416 G CA -0.993 44.271 45.100 0.275 0.000 0.804 416 G HN -0.197 nan 8.290 nan 0.000 0.535 417 P HA 0.043 nan 4.420 nan 0.000 0.221 417 P C 0.353 177.710 177.300 0.095 0.000 1.150 417 P CA 0.781 63.956 63.100 0.125 0.000 0.800 417 P CB 0.196 31.968 31.700 0.120 0.000 0.787 418 D N -0.685 119.769 120.400 0.090 0.000 2.383 418 D HA 0.004 4.642 4.640 -0.002 0.000 0.252 418 D C 1.611 177.936 176.300 0.042 0.000 1.166 418 D CA -0.220 53.814 54.000 0.057 0.000 0.879 418 D CB 0.502 41.325 40.800 0.040 0.000 1.164 418 D HN -0.197 nan 8.370 nan 0.000 0.462 419 R N 2.091 122.615 120.500 0.040 0.000 2.178 419 R HA -0.253 4.086 4.340 -0.002 0.000 0.257 419 R C 1.401 177.717 176.300 0.026 0.000 1.163 419 R CA 2.226 58.348 56.100 0.037 0.000 0.981 419 R CB -0.504 29.817 30.300 0.035 0.000 0.878 419 R HN 0.671 nan 8.270 nan 0.000 0.454 420 T N -2.707 111.854 114.554 0.013 0.000 3.081 420 T HA 0.049 4.397 4.350 -0.002 0.000 0.255 420 T C 0.433 175.124 174.700 -0.015 0.000 1.113 420 T CA 0.261 62.361 62.100 -0.000 0.000 1.082 420 T CB 0.125 68.988 68.868 -0.008 0.000 0.939 420 T HN 0.341 nan 8.240 nan 0.000 0.506 421 E N 1.944 122.133 120.200 -0.018 0.000 2.122 421 E HA 0.317 4.666 4.350 -0.002 0.000 0.288 421 E C -0.736 175.868 176.600 0.006 0.000 1.260 421 E CA -0.268 56.108 56.400 -0.041 0.000 1.344 421 E CB 0.141 29.796 29.700 -0.075 0.000 1.337 421 E HN 0.330 nan 8.360 nan 0.000 0.484 422 T N 0.947 115.507 114.554 0.011 0.000 2.868 422 T HA 0.435 4.784 4.350 -0.002 0.000 0.306 422 T C -0.884 173.832 174.700 0.025 0.000 1.224 422 T CA -0.689 61.430 62.100 0.032 0.000 1.012 422 T CB 1.772 70.665 68.868 0.040 0.000 1.221 422 T HN 0.168 nan 8.240 nan 0.000 0.499 423 M N 2.641 122.263 119.600 0.036 0.000 2.263 423 M HA 0.620 5.099 4.480 -0.002 0.000 0.295 423 M C -1.873 174.452 176.300 0.041 0.000 1.028 423 M CA -0.701 54.618 55.300 0.032 0.000 0.921 423 M CB 1.225 33.843 32.600 0.031 0.000 1.601 423 M HN 0.527 nan 8.290 nan 0.000 0.440 424 I N 5.976 126.568 120.570 0.037 0.000 2.410 424 I HA 0.222 4.390 4.170 -0.002 0.000 0.286 424 I C 0.028 176.168 176.117 0.038 0.000 1.009 424 I CA -0.284 61.040 61.300 0.040 0.000 1.111 424 I CB 1.832 39.855 38.000 0.037 0.000 1.262 424 I HN 0.814 nan 8.210 nan 0.000 0.443 425 L N 5.107 126.357 121.223 0.044 0.000 2.575 425 L HA 0.380 4.719 4.340 -0.002 0.000 0.228 425 L C 0.833 177.730 176.870 0.044 0.000 1.075 425 L CA 0.108 54.973 54.840 0.042 0.000 0.867 425 L CB 0.134 42.221 42.059 0.046 0.000 1.097 425 L HN 0.471 nan 8.230 nan 0.000 0.485 426 R N 0.722 121.250 120.500 0.047 0.000 2.518 426 R HA 0.159 4.498 4.340 -0.002 0.000 0.287 426 R C -1.639 174.664 176.300 0.004 0.000 1.135 426 R CA -0.437 55.688 56.100 0.043 0.000 0.967 426 R CB 1.575 31.922 30.300 0.077 0.000 1.212 426 R HN -0.138 nan 8.270 nan 0.000 0.422 427 D N 5.440 125.824 120.400 -0.026 0.000 2.295 427 D HA 0.170 4.808 4.640 -0.002 0.000 0.248 427 D C -1.773 174.377 176.300 -0.251 0.000 1.154 427 D CA -2.067 51.883 54.000 -0.083 0.000 0.857 427 D CB 2.035 42.834 40.800 -0.002 0.000 1.117 427 D HN 0.246 nan 8.370 nan 0.000 0.468 428 P HA -0.140 nan 4.420 nan 0.000 0.215 428 P C 1.174 177.990 177.300 -0.806 0.000 1.157 428 P CA 1.008 63.435 63.100 -1.120 0.000 0.874 428 P CB 0.014 31.062 31.700 -1.087 0.000 0.790 429 F N -0.195 119.488 119.950 -0.445 0.000 2.494 429 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 429 F C 1.053 176.580 175.800 -0.454 0.000 1.106 429 F CA 1.368 59.028 58.000 -0.567 0.000 1.452 429 F CB -0.942 37.695 39.000 -0.605 0.000 1.085 429 F HN 0.122 nan 8.300 nan 0.000 0.569 430 D N -2.301 118.050 120.400 -0.081 0.000 2.527 430 D HA 0.456 5.095 4.640 -0.002 0.000 0.224 430 D C 0.345 176.649 176.300 0.005 0.000 1.217 430 D CA 0.172 54.180 54.000 0.015 0.000 0.819 430 D CB -0.071 40.783 40.800 0.091 0.000 1.061 430 D HN 0.035 nan 8.370 nan 0.000 0.515 431 A N 0.000 122.797 122.820 -0.038 0.000 2.254 431 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 431 A CA 0.000 52.051 52.037 0.023 0.000 0.836 431 A CB 0.000 19.026 19.000 0.042 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486