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 3pmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GTPVNLAVLK LSEQGVLDKL DATA SEQUENCE KNKWWYDKGE cGA 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 A N 0.249 123.072 122.820 0.005 0.000 2.454 2 A HA 0.531 4.843 4.320 -0.013 0.000 0.260 2 A C 0.406 177.997 177.584 0.012 0.000 1.106 2 A CA -0.255 51.789 52.037 0.010 0.000 0.780 2 A CB -0.421 18.585 19.000 0.010 0.000 1.044 2 A HN 0.571 nan 8.150 nan 0.000 0.498 3 N N 1.944 120.656 118.700 0.021 0.000 2.131 3 N HA -0.044 4.688 4.740 -0.013 0.000 0.276 3 N C -0.005 175.521 175.510 0.026 0.000 1.295 3 N CA 0.940 54.008 53.050 0.029 0.000 0.818 3 N CB 0.271 38.791 38.487 0.055 0.000 1.049 3 N HN 0.706 nan 8.380 nan 0.000 0.484 4 K N 0.748 121.156 120.400 0.014 0.000 2.156 4 K HA 0.312 4.624 4.320 -0.013 0.000 0.250 4 K C -0.468 176.146 176.600 0.023 0.000 0.955 4 K CA -0.571 55.721 56.287 0.009 0.000 0.855 4 K CB 0.969 33.461 32.500 -0.013 0.000 1.101 4 K HN 0.353 nan 8.250 nan 0.000 0.434 5 T N 1.965 116.538 114.554 0.031 0.000 2.853 5 T HA 0.059 4.402 4.350 -0.013 0.000 0.298 5 T C -0.202 174.514 174.700 0.026 0.000 0.978 5 T CA -0.325 61.809 62.100 0.057 0.000 1.152 5 T CB 0.404 69.299 68.868 0.045 0.000 0.914 5 T HN 0.201 nan 8.240 nan 0.000 0.539 6 V N 5.277 125.212 119.914 0.034 0.000 2.530 6 V HA 0.145 4.257 4.120 -0.013 0.000 0.282 6 V C 0.447 176.546 176.094 0.007 0.000 1.048 6 V CA -0.532 61.713 62.300 -0.092 0.000 0.997 6 V CB 1.304 32.869 31.823 -0.431 0.000 0.987 6 V HN 0.644 nan 8.190 nan 0.000 0.477 7 V N 6.520 126.415 119.914 -0.032 0.000 2.408 7 V HA 0.249 4.361 4.120 -0.013 0.000 0.267 7 V C 0.101 176.185 176.094 -0.017 0.000 1.047 7 V CA -0.287 62.013 62.300 -0.000 0.000 0.937 7 V CB 1.427 33.242 31.823 -0.013 0.000 0.999 7 V HN 0.600 nan 8.190 nan 0.000 0.472 8 V N 4.443 124.374 119.914 0.028 0.000 2.370 8 V HA 0.338 4.450 4.120 -0.013 0.000 0.283 8 V C 0.437 176.514 176.094 -0.028 0.000 1.023 8 V CA -0.233 62.068 62.300 0.001 0.000 0.857 8 V CB 1.805 33.663 31.823 0.059 0.000 0.985 8 V HN 0.910 nan 8.190 nan 0.000 0.443 9 T N 3.924 118.443 114.554 -0.058 0.000 2.845 9 T HA 0.588 4.930 4.350 -0.013 0.000 0.288 9 T C -0.203 174.436 174.700 -0.101 0.000 0.980 9 T CA 0.125 62.179 62.100 -0.077 0.000 1.071 9 T CB 1.141 69.966 68.868 -0.072 0.000 0.941 9 T HN 0.915 nan 8.240 nan 0.000 0.487 10 T N 3.474 117.945 114.554 -0.138 0.000 2.731 10 T HA 0.666 5.009 4.350 -0.013 0.000 0.300 10 T C -1.723 172.852 174.700 -0.208 0.000 1.283 10 T CA -0.650 61.350 62.100 -0.166 0.000 1.005 10 T CB 1.180 69.948 68.868 -0.167 0.000 1.420 10 T HN 0.642 nan 8.240 nan 0.000 0.503 11 I N 1.824 122.256 120.570 -0.230 0.000 2.545 11 I HA 0.531 4.693 4.170 -0.013 0.000 0.292 11 I C -0.946 175.066 176.117 -0.176 0.000 1.040 11 I CA -1.258 59.888 61.300 -0.257 0.000 1.068 11 I CB 1.552 39.271 38.000 -0.467 0.000 1.251 11 I HN 0.582 nan 8.210 nan 0.000 0.424 12 L N 6.665 127.808 121.223 -0.133 0.000 2.515 12 L HA 0.259 4.591 4.340 -0.013 0.000 0.281 12 L C -0.521 176.337 176.870 -0.019 0.000 1.131 12 L CA 0.492 55.292 54.840 -0.067 0.000 0.905 12 L CB -0.244 41.792 42.059 -0.038 0.000 1.246 12 L HN 0.495 nan 8.230 nan 0.000 0.463 13 E N 2.183 122.391 120.200 0.013 0.000 2.349 13 E HA 0.249 4.592 4.350 -0.013 0.000 0.290 13 E C -1.169 175.484 176.600 0.089 0.000 0.901 13 E CA -0.315 56.144 56.400 0.097 0.000 0.800 13 E CB 1.399 31.195 29.700 0.161 0.000 1.303 13 E HN 0.356 nan 8.360 nan 0.000 0.397 14 S N 5.664 121.375 115.700 0.018 0.000 2.549 14 S HA 0.251 4.713 4.470 -0.013 0.000 0.279 14 S C -1.886 172.419 174.600 -0.492 0.000 1.321 14 S CA -0.747 57.325 58.200 -0.212 0.000 1.054 14 S CB 0.865 64.033 63.200 -0.053 0.000 0.899 14 S HN 0.495 nan 8.310 nan 0.000 0.497 15 P HA 0.200 nan 4.420 nan 0.000 0.249 15 P C -0.186 176.596 177.300 -0.863 0.000 1.583 15 P CA -0.014 62.388 63.100 -1.163 0.000 0.988 15 P CB -0.065 30.602 31.700 -1.722 0.000 1.530 16 Y N -0.146 119.915 120.300 -0.399 0.000 2.201 16 Y HA 0.065 4.606 4.550 -0.015 0.000 0.292 16 Y C 1.375 177.104 175.900 -0.285 0.000 1.119 16 Y CA 0.945 58.908 58.100 -0.228 0.000 1.127 16 Y CB 0.020 38.434 38.460 -0.077 0.000 1.019 16 Y HN -0.259 nan 8.280 nan 0.000 0.514 17 V N 0.839 120.708 119.914 -0.075 0.000 2.668 17 V HA 0.407 4.519 4.120 -0.013 0.000 0.304 17 V C -0.977 175.067 176.094 -0.082 0.000 1.071 17 V CA -0.809 61.419 62.300 -0.120 0.000 0.894 17 V CB 1.767 33.510 31.823 -0.134 0.000 1.008 17 V HN 0.046 nan 8.190 nan 0.000 0.425 18 M N 4.247 123.823 119.600 -0.040 0.000 2.501 18 M HA 0.598 5.070 4.480 -0.013 0.000 0.293 18 M C -0.487 175.894 176.300 0.136 0.000 1.192 18 M CA -0.315 55.002 55.300 0.028 0.000 0.886 18 M CB 2.388 34.988 32.600 0.001 0.000 1.710 18 M HN 0.431 nan 8.290 nan 0.000 0.457 19 M N 2.512 122.180 119.600 0.114 0.000 2.269 19 M HA 0.151 4.624 4.480 -0.013 0.000 0.350 19 M C -0.072 176.273 176.300 0.075 0.000 1.429 19 M CA 0.348 55.668 55.300 0.033 0.000 1.063 19 M CB -0.009 32.470 32.600 -0.200 0.000 1.841 19 M HN 0.540 nan 8.290 nan 0.000 0.455 20 K N 2.405 122.856 120.400 0.084 0.000 2.469 20 K HA -0.041 4.271 4.320 -0.013 0.000 0.274 20 K C 0.990 177.683 176.600 0.154 0.000 0.983 20 K CA 0.017 56.370 56.287 0.109 0.000 0.974 20 K CB 0.716 33.264 32.500 0.079 0.000 0.913 20 K HN 0.555 nan 8.250 nan 0.000 0.493 21 K N 2.241 122.711 120.400 0.116 0.000 2.074 21 K HA -0.221 4.091 4.320 -0.013 0.000 0.209 21 K C 1.079 177.705 176.600 0.042 0.000 1.048 21 K CA 2.020 58.368 56.287 0.101 0.000 0.926 21 K CB -0.007 32.530 32.500 0.062 0.000 0.713 21 K HN 0.653 nan 8.250 nan 0.000 0.444 22 N N 0.531 119.233 118.700 0.003 0.000 2.346 22 N HA -0.081 4.651 4.740 -0.013 0.000 0.225 22 N C 0.826 176.260 175.510 -0.127 0.000 1.144 22 N CA 0.329 53.332 53.050 -0.079 0.000 0.837 22 N CB -0.498 37.964 38.487 -0.042 0.000 1.069 22 N HN 0.481 nan 8.380 nan 0.000 0.487 23 H N -0.731 118.307 119.070 -0.054 0.000 2.426 23 H HA -0.103 4.446 4.556 -0.013 0.000 0.298 23 H C 1.539 176.812 175.328 -0.092 0.000 1.107 23 H CA 1.741 57.727 56.048 -0.104 0.000 1.298 23 H CB -0.144 29.536 29.762 -0.137 0.000 1.377 23 H HN 0.248 nan 8.280 nan 0.000 0.519 24 E N 1.373 121.203 120.200 -0.618 0.000 2.204 24 E HA -0.114 4.229 4.350 -0.013 0.000 0.194 24 E C 1.987 178.494 176.600 -0.155 0.000 0.989 24 E CA 1.442 57.642 56.400 -0.333 0.000 0.824 24 E CB -0.222 29.253 29.700 -0.374 0.000 0.756 24 E HN 0.883 nan 8.360 nan 0.000 0.477 25 M N -0.943 118.571 119.600 -0.143 0.000 2.495 25 M HA 0.254 4.726 4.480 -0.013 0.000 0.237 25 M C -0.197 176.067 176.300 -0.060 0.000 1.131 25 M CA 0.234 55.484 55.300 -0.083 0.000 1.032 25 M CB 0.276 32.833 32.600 -0.073 0.000 1.513 25 M HN -0.192 nan 8.290 nan 0.000 0.488 26 L N 0.701 121.887 121.223 -0.062 0.000 2.322 26 L HA 0.628 4.961 4.340 -0.013 0.000 0.269 26 L C -0.104 176.736 176.870 -0.051 0.000 1.012 26 L CA -0.816 53.994 54.840 -0.051 0.000 0.815 26 L CB 1.755 43.782 42.059 -0.053 0.000 1.295 26 L HN 0.119 nan 8.230 nan 0.000 0.438 27 E N 0.117 120.289 120.200 -0.046 0.000 2.336 27 E HA 0.546 4.888 4.350 -0.013 0.000 0.267 27 E C -0.020 176.554 176.600 -0.042 0.000 0.906 27 E CA -0.243 56.133 56.400 -0.040 0.000 0.781 27 E CB 2.290 31.975 29.700 -0.024 0.000 1.261 27 E HN 0.767 nan 8.360 nan 0.000 0.436 28 G N 2.495 111.279 108.800 -0.026 0.000 2.582 28 G HA2 -0.373 3.579 3.960 -0.013 0.000 0.288 28 G HA3 -0.373 3.579 3.960 -0.013 0.000 0.288 28 G C 0.654 175.572 174.900 0.030 0.000 1.247 28 G CA 0.463 45.564 45.100 0.003 0.000 0.972 28 G HN 0.602 nan 8.290 nan 0.000 0.557 29 N N 1.131 119.859 118.700 0.046 0.000 2.272 29 N HA -0.054 4.678 4.740 -0.013 0.000 0.185 29 N C 1.907 177.476 175.510 0.099 0.000 1.014 29 N CA 1.412 54.538 53.050 0.126 0.000 0.870 29 N CB -0.231 38.261 38.487 0.009 0.000 0.975 29 N HN 0.556 nan 8.380 nan 0.000 0.433 30 E N 0.910 121.115 120.200 0.009 0.000 2.268 30 E HA -0.058 4.285 4.350 -0.013 0.000 0.195 30 E C 1.685 178.251 176.600 -0.057 0.000 0.995 30 E CA 0.291 56.688 56.400 -0.004 0.000 0.836 30 E CB -0.033 29.659 29.700 -0.013 0.000 0.763 30 E HN 0.432 nan 8.360 nan 0.000 0.491 31 R N -0.474 119.908 120.500 -0.197 0.000 2.152 31 R HA -0.104 4.228 4.340 -0.013 0.000 0.232 31 R C 0.260 176.312 176.300 -0.412 0.000 1.117 31 R CA 0.833 56.699 56.100 -0.389 0.000 0.981 31 R CB -0.052 29.796 30.300 -0.754 0.000 0.870 31 R HN 0.097 nan 8.270 nan 0.000 0.451 32 Y N 0.398 120.721 120.300 0.038 0.000 2.487 32 Y HA 0.290 4.832 4.550 -0.013 0.000 0.337 32 Y C 0.138 176.050 175.900 0.020 0.000 1.076 32 Y CA -1.495 56.612 58.100 0.013 0.000 1.115 32 Y CB 1.359 39.818 38.460 -0.003 0.000 1.235 32 Y HN 0.005 nan 8.280 nan 0.000 0.468 33 E N 0.444 120.734 120.200 0.150 0.000 2.408 33 E HA 0.840 5.182 4.350 -0.013 0.000 0.275 33 E C -0.610 175.813 176.600 -0.295 0.000 0.935 33 E CA -1.157 55.270 56.400 0.046 0.000 0.775 33 E CB 2.709 32.527 29.700 0.197 0.000 1.277 33 E HN 0.872 nan 8.360 nan 0.000 0.455 34 G N 0.266 108.603 108.800 -0.772 0.000 2.359 34 G HA2 -0.163 3.789 3.960 -0.013 0.000 0.303 34 G HA3 -0.163 3.789 3.960 -0.013 0.000 0.303 34 G C -0.537 173.539 174.900 -1.373 0.000 1.293 34 G CA -0.300 43.752 45.100 -1.748 0.000 0.964 34 G HN 0.619 nan 8.290 nan 0.000 0.531 35 Y N -0.137 119.294 120.300 -1.448 0.000 2.165 35 Y HA -0.106 4.438 4.550 -0.009 0.000 0.286 35 Y C 2.902 178.708 175.900 -0.155 0.000 1.155 35 Y CA 3.115 60.890 58.100 -0.542 0.000 1.164 35 Y CB -0.339 38.067 38.460 -0.089 0.000 0.978 35 Y HN 0.531 nan 8.280 nan 0.000 0.513 36 C N -1.288 118.056 119.300 0.074 0.000 2.495 36 C HA 0.008 4.461 4.460 -0.013 0.000 0.275 36 C C 2.718 177.656 174.990 -0.086 0.000 1.392 36 C CA 0.532 59.571 59.018 0.035 0.000 1.766 36 C CB -1.005 26.803 27.740 0.114 0.000 1.933 36 C HN 0.478 nan 8.230 nan 0.000 0.519 37 V N 1.558 121.415 119.914 -0.096 0.000 2.261 37 V HA -0.216 3.897 4.120 -0.013 0.000 0.246 37 V C 2.114 178.207 176.094 -0.001 0.000 1.047 37 V CA 2.303 64.589 62.300 -0.023 0.000 1.015 37 V CB -0.641 31.181 31.823 -0.001 0.000 0.642 37 V HN 0.437 nan 8.190 nan 0.000 0.446 38 D N -0.220 120.164 120.400 -0.027 0.000 2.117 38 D HA -0.132 4.500 4.640 -0.013 0.000 0.197 38 D C 1.914 178.155 176.300 -0.098 0.000 0.987 38 D CA 1.023 55.027 54.000 0.007 0.000 0.829 38 D CB -0.344 40.517 40.800 0.102 0.000 0.961 38 D HN 0.317 nan 8.370 nan 0.000 0.460 39 L N 0.852 121.939 121.223 -0.226 0.000 2.093 39 L HA -0.014 4.319 4.340 -0.013 0.000 0.208 39 L C 2.091 178.830 176.870 -0.218 0.000 1.085 39 L CA 1.486 56.160 54.840 -0.276 0.000 0.755 39 L CB -0.854 40.950 42.059 -0.424 0.000 0.904 39 L HN -0.026 nan 8.230 nan 0.000 0.435 40 A N -0.291 122.406 122.820 -0.206 0.000 1.892 40 A HA -0.218 4.095 4.320 -0.013 0.000 0.218 40 A C 2.491 179.851 177.584 -0.373 0.000 1.188 40 A CA 2.237 54.089 52.037 -0.309 0.000 0.631 40 A CB -1.309 17.529 19.000 -0.271 0.000 0.822 40 A HN 0.576 nan 8.150 nan 0.000 0.447 41 A N -0.540 122.217 122.820 -0.106 0.000 1.892 41 A HA -0.213 4.100 4.320 -0.013 0.000 0.218 41 A C 1.996 179.542 177.584 -0.063 0.000 1.188 41 A CA 1.871 53.922 52.037 0.023 0.000 0.631 41 A CB -0.517 18.543 19.000 0.100 0.000 0.822 41 A HN 0.537 nan 8.150 nan 0.000 0.447 42 E N -0.234 119.932 120.200 -0.058 0.000 2.031 42 E HA -0.162 4.181 4.350 -0.013 0.000 0.193 42 E C 2.055 178.667 176.600 0.020 0.000 0.994 42 E CA 1.283 57.694 56.400 0.017 0.000 0.800 42 E CB -0.488 29.225 29.700 0.021 0.000 0.752 42 E HN 0.709 nan 8.360 nan 0.000 0.447 43 I N 1.398 121.909 120.570 -0.099 0.000 2.194 43 I HA -0.308 3.854 4.170 -0.013 0.000 0.246 43 I C 2.528 178.444 176.117 -0.335 0.000 1.093 43 I CA 1.305 62.532 61.300 -0.121 0.000 1.355 43 I CB -0.315 37.629 38.000 -0.093 0.000 1.046 43 I HN 0.025 nan 8.210 nan 0.000 0.413 44 A N 0.364 122.818 122.820 -0.610 0.000 1.877 44 A HA -0.258 4.054 4.320 -0.013 0.000 0.216 44 A C 2.390 179.556 177.584 -0.697 0.000 1.186 44 A CA 1.879 53.181 52.037 -1.226 0.000 0.620 44 A CB -0.534 17.997 19.000 -0.782 0.000 0.822 44 A HN 0.343 nan 8.150 nan 0.000 0.443 45 K N -1.192 119.006 120.400 -0.337 0.000 2.032 45 K HA -0.218 4.094 4.320 -0.013 0.000 0.209 45 K C 1.989 178.428 176.600 -0.269 0.000 1.048 45 K CA 1.672 57.806 56.287 -0.255 0.000 0.927 45 K CB -0.325 32.038 32.500 -0.228 0.000 0.712 45 K HN 0.656 nan 8.250 nan 0.000 0.441 46 H N -0.901 118.069 119.070 -0.166 0.000 2.462 46 H HA -0.043 4.506 4.556 -0.012 0.000 0.292 46 H C 1.850 177.127 175.328 -0.085 0.000 1.049 46 H CA 1.304 57.292 56.048 -0.101 0.000 1.334 46 H CB 0.136 29.854 29.762 -0.074 0.000 1.404 46 H HN 0.332 nan 8.280 nan 0.000 0.544 47 C N -0.098 119.180 119.300 -0.038 0.000 2.791 47 C HA 0.289 4.742 4.460 -0.013 0.000 0.270 47 C C 1.520 176.524 174.990 0.023 0.000 1.257 47 C CA 0.352 59.391 59.018 0.036 0.000 1.699 47 C CB -0.569 27.290 27.740 0.199 0.000 1.904 47 C HN 0.736 nan 8.230 nan 0.000 0.603 48 G N 2.155 110.887 108.800 -0.114 0.000 2.350 48 G HA2 -0.235 3.718 3.960 -0.013 0.000 0.298 48 G HA3 -0.235 3.718 3.960 -0.013 0.000 0.298 48 G C -0.379 174.555 174.900 0.058 0.000 1.037 48 G CA 0.661 45.730 45.100 -0.053 0.000 1.074 48 G HN 0.769 nan 8.290 nan 0.000 0.511 49 F N -1.900 118.082 119.950 0.053 0.000 2.603 49 F HA 0.927 5.446 4.527 -0.013 0.000 0.317 49 F C -0.318 175.564 175.800 0.137 0.000 1.066 49 F CA -2.497 55.546 58.000 0.072 0.000 0.941 49 F CB 1.263 40.298 39.000 0.059 0.000 1.291 49 F HN -0.073 nan 8.300 nan 0.000 0.472 50 K N 1.511 122.181 120.400 0.450 0.000 2.118 50 K HA 0.479 4.792 4.320 -0.013 0.000 0.254 50 K C -1.319 175.581 176.600 0.501 0.000 0.961 50 K CA -0.503 55.993 56.287 0.347 0.000 0.876 50 K CB 1.852 34.434 32.500 0.137 0.000 1.077 50 K HN 0.927 nan 8.250 nan 0.000 0.440 51 Y N -1.977 118.454 120.300 0.218 0.000 2.638 51 Y HA 0.535 5.078 4.550 -0.012 0.000 0.335 51 Y C -1.060 174.902 175.900 0.105 0.000 1.155 51 Y CA -1.314 56.896 58.100 0.184 0.000 1.046 51 Y CB 1.449 40.093 38.460 0.307 0.000 1.303 51 Y HN 0.415 nan 8.280 nan 0.000 0.460 52 K N 3.184 123.674 120.400 0.151 0.000 2.463 52 K HA 0.547 4.859 4.320 -0.013 0.000 0.255 52 K C -1.764 174.931 176.600 0.158 0.000 0.942 52 K CA -0.594 55.732 56.287 0.066 0.000 0.814 52 K CB 1.177 33.702 32.500 0.041 0.000 1.122 52 K HN 0.914 nan 8.250 nan 0.000 0.425 53 L N 3.804 125.125 121.223 0.163 0.000 2.367 53 L HA 0.236 4.568 4.340 -0.013 0.000 0.275 53 L C 0.289 177.173 176.870 0.023 0.000 1.129 53 L CA -0.095 54.802 54.840 0.096 0.000 0.839 53 L CB 1.013 43.111 42.059 0.066 0.000 1.133 53 L HN 0.769 nan 8.230 nan 0.000 0.453 54 T N 1.097 115.620 114.554 -0.051 0.000 2.879 54 T HA 0.496 4.839 4.350 -0.013 0.000 0.290 54 T C -0.378 174.245 174.700 -0.129 0.000 0.993 54 T CA -0.880 61.187 62.100 -0.055 0.000 0.975 54 T CB 1.287 70.148 68.868 -0.012 0.000 0.981 54 T HN 0.143 nan 8.240 nan 0.000 0.439 55 I N 3.816 124.300 120.570 -0.144 0.000 2.533 55 I HA 0.128 4.291 4.170 -0.013 0.000 0.284 55 I C 1.252 177.316 176.117 -0.088 0.000 1.109 55 I CA -0.975 60.236 61.300 -0.150 0.000 1.412 55 I CB 0.701 38.629 38.000 -0.120 0.000 1.396 55 I HN 0.684 nan 8.210 nan 0.000 0.543 56 V N 8.120 127.973 119.914 -0.102 0.000 2.644 56 V HA -0.052 4.060 4.120 -0.013 0.000 0.303 56 V C 1.690 177.756 176.094 -0.047 0.000 1.058 56 V CA 1.040 63.295 62.300 -0.074 0.000 1.228 56 V CB 0.639 32.401 31.823 -0.101 0.000 0.861 56 V HN 1.051 nan 8.190 nan 0.000 0.484 57 G N 5.169 113.956 108.800 -0.021 0.000 2.469 57 G HA2 -0.264 3.689 3.960 -0.013 0.000 0.219 57 G HA3 -0.264 3.689 3.960 -0.013 0.000 0.219 57 G C 0.948 175.845 174.900 -0.005 0.000 1.150 57 G CA 0.962 46.057 45.100 -0.008 0.000 0.763 57 G HN 1.018 nan 8.290 nan 0.000 0.561 58 D N -0.952 119.448 120.400 -0.001 0.000 2.350 58 D HA 0.216 4.848 4.640 -0.013 0.000 0.213 58 D C 1.710 178.009 176.300 -0.001 0.000 1.031 58 D CA 0.668 54.673 54.000 0.008 0.000 0.861 58 D CB -0.599 40.215 40.800 0.024 0.000 0.926 58 D HN 0.556 nan 8.370 nan 0.000 0.520 59 G N 0.207 108.990 108.800 -0.029 0.000 2.153 59 G HA2 -0.320 3.632 3.960 -0.013 0.000 0.252 59 G HA3 -0.320 3.632 3.960 -0.013 0.000 0.252 59 G C 0.041 174.902 174.900 -0.066 0.000 0.994 59 G CA 0.439 45.506 45.100 -0.054 0.000 0.698 59 G HN 0.502 nan 8.290 nan 0.000 0.521 60 K N -1.594 118.776 120.400 -0.050 0.000 2.221 60 K HA 0.631 4.943 4.320 -0.013 0.000 0.243 60 K C 0.769 177.335 176.600 -0.056 0.000 0.968 60 K CA -1.073 55.219 56.287 0.008 0.000 0.846 60 K CB 1.074 33.624 32.500 0.083 0.000 1.141 60 K HN 0.008 nan 8.250 nan 0.000 0.434 61 Y N 0.547 120.887 120.300 0.067 0.000 2.153 61 Y HA 0.045 4.588 4.550 -0.011 0.000 0.289 61 Y C 1.144 177.107 175.900 0.104 0.000 1.127 61 Y CA 1.277 59.416 58.100 0.066 0.000 1.131 61 Y CB 0.411 38.911 38.460 0.067 0.000 0.995 61 Y HN 0.752 nan 8.280 nan 0.000 0.505 62 G N -0.916 108.069 108.800 0.308 0.000 2.196 62 G HA2 0.484 4.436 3.960 -0.013 0.000 0.215 62 G HA3 0.484 4.436 3.960 -0.013 0.000 0.215 62 G C -1.839 173.303 174.900 0.404 0.000 1.640 62 G CA -0.451 44.853 45.100 0.339 0.000 0.946 62 G HN 0.444 nan 8.290 nan 0.000 0.710 63 A N 2.439 125.458 122.820 0.332 0.000 2.520 63 A HA 0.907 5.219 4.320 -0.013 0.000 0.298 63 A C -0.260 177.164 177.584 -0.267 0.000 1.051 63 A CA -0.748 51.332 52.037 0.072 0.000 0.690 63 A CB 1.768 20.785 19.000 0.029 0.000 1.281 63 A HN 1.034 nan 8.150 nan 0.000 0.402 64 R N 1.269 121.264 120.500 -0.843 0.000 2.297 64 R HA 0.320 4.652 4.340 -0.013 0.000 0.308 64 R C -0.865 175.161 176.300 -0.456 0.000 1.029 64 R CA -0.332 55.157 56.100 -1.018 0.000 0.929 64 R CB 0.626 29.997 30.300 -1.549 0.000 1.046 64 R HN 0.837 nan 8.270 nan 0.000 0.461 65 D N 2.835 123.055 120.400 -0.300 0.000 2.425 65 D HA 0.067 4.699 4.640 -0.013 0.000 0.247 65 D C 0.965 177.170 176.300 -0.158 0.000 1.147 65 D CA 0.370 54.269 54.000 -0.168 0.000 0.879 65 D CB 1.326 42.066 40.800 -0.101 0.000 1.179 65 D HN 0.604 nan 8.370 nan 0.000 0.456 66 A N 3.904 126.654 122.820 -0.116 0.000 1.933 66 A HA -0.180 4.132 4.320 -0.013 0.000 0.218 66 A C 1.675 179.219 177.584 -0.066 0.000 1.175 66 A CA 1.378 53.360 52.037 -0.091 0.000 0.628 66 A CB -0.247 18.716 19.000 -0.062 0.000 0.814 66 A HN 0.696 nan 8.150 nan 0.000 0.444 67 D N -0.411 119.957 120.400 -0.054 0.000 2.113 67 D HA -0.097 4.536 4.640 -0.013 0.000 0.206 67 D C 2.383 178.661 176.300 -0.036 0.000 0.979 67 D CA 2.402 56.381 54.000 -0.036 0.000 0.862 67 D CB -1.044 39.739 40.800 -0.028 0.000 1.013 67 D HN 0.549 nan 8.370 nan 0.000 0.455 68 T N -0.924 113.607 114.554 -0.039 0.000 2.867 68 T HA -0.113 4.229 4.350 -0.013 0.000 0.268 68 T C 0.966 175.650 174.700 -0.026 0.000 1.057 68 T CA 0.972 63.055 62.100 -0.028 0.000 1.136 68 T CB 0.043 68.896 68.868 -0.026 0.000 0.874 68 T HN -0.035 nan 8.240 nan 0.000 0.466 69 K N 0.295 120.656 120.400 -0.065 0.000 3.339 69 K HA -0.104 4.208 4.320 -0.013 0.000 0.299 69 K C -0.200 176.366 176.600 -0.056 0.000 1.270 69 K CA 0.376 56.608 56.287 -0.090 0.000 0.875 69 K CB -2.596 29.892 32.500 -0.021 0.000 1.298 69 K HN 0.589 nan 8.250 nan 0.000 0.485 70 I N 0.744 121.295 120.570 -0.031 0.000 2.395 70 I HA 0.109 4.271 4.170 -0.013 0.000 0.289 70 I C 0.696 176.839 176.117 0.044 0.000 1.023 70 I CA -0.516 60.848 61.300 0.106 0.000 1.350 70 I CB 0.366 38.402 38.000 0.060 0.000 1.409 70 I HN -0.024 nan 8.210 nan 0.000 0.507 71 W N 6.610 128.060 121.300 0.249 0.000 2.287 71 W HA 0.188 4.839 4.660 -0.014 0.000 0.313 71 W C 0.487 177.131 176.519 0.208 0.000 1.267 71 W CA -0.172 57.272 57.345 0.164 0.000 1.201 71 W CB 0.451 29.938 29.460 0.046 0.000 1.196 71 W HN 0.512 nan 8.180 nan 0.000 0.536 72 N N 1.726 120.634 118.700 0.347 0.000 2.563 72 N HA 0.780 5.513 4.740 -0.013 0.000 0.288 72 N C 0.538 176.189 175.510 0.235 0.000 1.246 72 N CA 0.101 53.294 53.050 0.239 0.000 0.946 72 N CB 0.471 39.038 38.487 0.133 0.000 1.213 72 N HN 0.706 nan 8.380 nan 0.000 0.578 73 G N -0.533 108.355 108.800 0.147 0.000 2.598 73 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.244 73 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.244 73 G C 0.576 175.517 174.900 0.068 0.000 1.302 73 G CA 0.437 45.595 45.100 0.096 0.000 0.903 73 G HN 0.657 nan 8.290 nan 0.000 0.575 74 M N -0.434 119.179 119.600 0.021 0.000 2.254 74 M HA -0.034 4.438 4.480 -0.013 0.000 0.265 74 M C 2.772 179.051 176.300 -0.034 0.000 1.066 74 M CA 1.748 57.034 55.300 -0.024 0.000 1.123 74 M CB -0.328 32.237 32.600 -0.058 0.000 1.388 74 M HN 0.397 nan 8.290 nan 0.000 0.425 75 V N 0.088 119.998 119.914 -0.007 0.000 2.295 75 V HA -0.213 3.899 4.120 -0.013 0.000 0.246 75 V C 2.559 178.563 176.094 -0.151 0.000 1.049 75 V CA 2.209 64.428 62.300 -0.135 0.000 1.024 75 V CB -1.774 29.962 31.823 -0.145 0.000 0.648 75 V HN 0.621 nan 8.190 nan 0.000 0.447 76 G N -0.122 108.723 108.800 0.075 0.000 2.469 76 G HA2 -0.265 3.688 3.960 -0.013 0.000 0.219 76 G HA3 -0.265 3.688 3.960 -0.013 0.000 0.219 76 G C 1.451 176.413 174.900 0.104 0.000 1.150 76 G CA 0.963 46.167 45.100 0.175 0.000 0.763 76 G HN 0.526 nan 8.290 nan 0.000 0.561 77 E N 0.492 120.729 120.200 0.062 0.000 2.085 77 E HA -0.082 4.260 4.350 -0.013 0.000 0.194 77 E C 2.731 179.304 176.600 -0.044 0.000 0.994 77 E CA 0.636 57.056 56.400 0.033 0.000 0.801 77 E CB -0.410 29.290 29.700 -0.001 0.000 0.743 77 E HN 0.473 nan 8.360 nan 0.000 0.453 78 L N 0.481 121.629 121.223 -0.125 0.000 2.017 78 L HA -0.155 4.177 4.340 -0.013 0.000 0.208 78 L C 2.657 179.379 176.870 -0.247 0.000 1.073 78 L CA 0.792 55.520 54.840 -0.188 0.000 0.745 78 L CB -0.616 41.295 42.059 -0.247 0.000 0.894 78 L HN -0.024 nan 8.230 nan 0.000 0.432 79 V N -1.050 118.635 119.914 -0.382 0.000 2.343 79 V HA -0.294 3.818 4.120 -0.013 0.000 0.247 79 V C 1.845 177.614 176.094 -0.542 0.000 1.051 79 V CA 1.791 63.749 62.300 -0.570 0.000 1.036 79 V CB -0.577 30.739 31.823 -0.846 0.000 0.654 79 V HN 0.368 nan 8.190 nan 0.000 0.451 80 Y N 0.109 120.388 120.300 -0.036 0.000 2.466 80 Y HA 0.455 4.998 4.550 -0.012 0.000 0.272 80 Y C 1.801 177.685 175.900 -0.027 0.000 1.169 80 Y CA 0.004 58.096 58.100 -0.014 0.000 1.285 80 Y CB -0.356 38.110 38.460 0.010 0.000 1.078 80 Y HN 0.302 nan 8.280 nan 0.000 0.523 81 G N 0.526 109.337 108.800 0.018 0.000 2.221 81 G HA2 -0.304 3.649 3.960 -0.013 0.000 0.265 81 G HA3 -0.304 3.649 3.960 -0.013 0.000 0.265 81 G C 1.209 176.116 174.900 0.011 0.000 1.041 81 G CA 0.449 45.545 45.100 -0.006 0.000 0.807 81 G HN 0.237 nan 8.290 nan 0.000 0.502 82 K N -0.542 119.874 120.400 0.028 0.000 2.305 82 K HA 0.443 4.755 4.320 -0.013 0.000 0.199 82 K C 1.262 177.857 176.600 -0.008 0.000 1.047 82 K CA 1.304 57.603 56.287 0.020 0.000 0.976 82 K CB 0.243 32.768 32.500 0.041 0.000 0.765 82 K HN 1.135 nan 8.250 nan 0.000 0.474 83 A N 0.736 123.537 122.820 -0.030 0.000 2.498 83 A HA 0.441 4.754 4.320 -0.013 0.000 0.298 83 A C -0.403 177.132 177.584 -0.081 0.000 1.075 83 A CA -0.662 51.344 52.037 -0.051 0.000 0.714 83 A CB 1.286 20.253 19.000 -0.054 0.000 1.299 83 A HN -0.084 nan 8.150 nan 0.000 0.407 84 D N -0.011 120.332 120.400 -0.096 0.000 2.338 84 D HA 0.205 4.837 4.640 -0.013 0.000 0.208 84 D C -0.055 176.152 176.300 -0.155 0.000 0.997 84 D CA 1.199 55.120 54.000 -0.131 0.000 0.880 84 D CB 0.742 41.449 40.800 -0.155 0.000 0.980 84 D HN 0.471 nan 8.370 nan 0.000 0.509 85 I N -0.170 120.317 120.570 -0.139 0.000 2.787 85 I HA 0.406 4.569 4.170 -0.013 0.000 0.294 85 I C -1.961 174.095 176.117 -0.100 0.000 1.365 85 I CA -0.802 60.419 61.300 -0.131 0.000 1.029 85 I CB 2.087 39.997 38.000 -0.149 0.000 1.313 85 I HN -0.204 nan 8.210 nan 0.000 0.431 86 A N 8.061 130.826 122.820 -0.092 0.000 2.258 86 A HA 0.763 5.076 4.320 -0.013 0.000 0.316 86 A C -0.899 176.672 177.584 -0.023 0.000 1.279 86 A CA -0.352 51.646 52.037 -0.065 0.000 0.876 86 A CB 0.332 19.291 19.000 -0.069 0.000 1.170 86 A HN 0.580 nan 8.150 nan 0.000 0.520 87 I N 2.791 123.339 120.570 -0.037 0.000 2.428 87 I HA 0.588 4.750 4.170 -0.013 0.000 0.279 87 I C 0.292 176.388 176.117 -0.033 0.000 1.040 87 I CA 0.184 61.461 61.300 -0.039 0.000 1.171 87 I CB 1.138 39.079 38.000 -0.098 0.000 1.312 87 I HN 0.774 nan 8.210 nan 0.000 0.470 88 A N 7.511 130.350 122.820 0.032 0.000 2.564 88 A HA 0.702 5.015 4.320 -0.013 0.000 0.291 88 A C -2.794 174.733 177.584 -0.095 0.000 1.102 88 A CA -1.007 51.005 52.037 -0.042 0.000 0.660 88 A CB 1.282 20.231 19.000 -0.085 0.000 1.283 88 A HN 0.329 nan 8.150 nan 0.000 0.430 89 P HA 0.263 nan 4.420 nan 0.000 0.235 89 P C -0.863 175.993 177.300 -0.741 0.000 1.765 89 P CA 0.314 62.571 63.100 -1.405 0.000 1.034 89 P CB -0.421 30.147 31.700 -1.887 0.000 1.984 90 L N 2.497 123.604 121.223 -0.193 0.000 2.276 90 L HA 0.363 4.695 4.340 -0.013 0.000 0.286 90 L C -0.014 177.000 176.870 0.240 0.000 1.024 90 L CA -0.061 54.877 54.840 0.163 0.000 0.826 90 L CB 1.120 43.344 42.059 0.276 0.000 1.211 90 L HN -0.053 nan 8.230 nan 0.000 0.422 91 T N 6.218 120.879 114.554 0.177 0.000 2.870 91 T HA 0.337 4.680 4.350 -0.013 0.000 0.300 91 T C 0.537 175.083 174.700 -0.257 0.000 0.989 91 T CA 0.022 62.131 62.100 0.015 0.000 1.139 91 T CB 0.013 68.856 68.868 -0.041 0.000 0.920 91 T HN 0.412 nan 8.240 nan 0.000 0.537 92 I N 4.496 124.728 120.570 -0.563 0.000 2.578 92 I HA 0.152 4.315 4.170 -0.013 0.000 0.286 92 I C 1.242 177.080 176.117 -0.465 0.000 1.126 92 I CA 0.127 60.830 61.300 -0.995 0.000 1.380 92 I CB -0.156 37.329 38.000 -0.860 0.000 1.408 92 I HN 0.704 nan 8.210 nan 0.000 0.532 93 T N 2.826 117.199 114.554 -0.302 0.000 2.916 93 T HA 0.359 4.701 4.350 -0.013 0.000 0.292 93 T C 0.534 175.233 174.700 -0.001 0.000 1.064 93 T CA -0.914 61.133 62.100 -0.089 0.000 1.011 93 T CB 1.729 70.603 68.868 0.010 0.000 1.152 93 T HN 0.351 nan 8.240 nan 0.000 0.510 94 L N 2.213 123.446 121.223 0.016 0.000 2.046 94 L HA 0.077 4.409 4.340 -0.013 0.000 0.208 94 L C 2.530 179.459 176.870 0.098 0.000 1.077 94 L CA 1.834 56.699 54.840 0.042 0.000 0.747 94 L CB -0.923 41.148 42.059 0.021 0.000 0.896 94 L HN 0.704 nan 8.230 nan 0.000 0.432 95 V N -0.297 119.697 119.914 0.134 0.000 2.427 95 V HA -0.251 3.862 4.120 -0.013 0.000 0.248 95 V C 2.733 178.999 176.094 0.287 0.000 1.051 95 V CA 1.831 64.267 62.300 0.227 0.000 1.048 95 V CB -0.344 31.623 31.823 0.239 0.000 0.666 95 V HN 0.549 nan 8.190 nan 0.000 0.456 96 R N -0.244 120.398 120.500 0.237 0.000 2.073 96 R HA -0.128 4.205 4.340 -0.013 0.000 0.229 96 R C 2.263 178.627 176.300 0.106 0.000 1.120 96 R CA 1.494 57.654 56.100 0.100 0.000 0.967 96 R CB -0.368 30.122 30.300 0.318 0.000 0.862 96 R HN 0.535 nan 8.270 nan 0.000 0.436 97 E N 1.463 121.834 120.200 0.284 0.000 2.267 97 E HA -0.200 4.143 4.350 -0.013 0.000 0.197 97 E C 1.256 177.896 176.600 0.066 0.000 0.998 97 E CA 1.389 57.938 56.400 0.248 0.000 0.830 97 E CB 0.098 29.933 29.700 0.225 0.000 0.751 97 E HN 0.336 nan 8.360 nan 0.000 0.491 98 E N -0.919 119.307 120.200 0.043 0.000 2.216 98 E HA -0.080 4.263 4.350 -0.013 0.000 0.192 98 E C 1.824 178.396 176.600 -0.047 0.000 0.988 98 E CA 1.120 57.529 56.400 0.015 0.000 0.834 98 E CB 0.320 30.053 29.700 0.055 0.000 0.772 98 E HN 0.378 nan 8.360 nan 0.000 0.479 99 V N -1.121 118.712 119.914 -0.136 0.000 3.644 99 V HA 0.279 4.392 4.120 -0.013 0.000 0.267 99 V C 0.666 176.557 176.094 -0.339 0.000 1.277 99 V CA -0.201 61.943 62.300 -0.261 0.000 1.096 99 V CB -0.405 31.156 31.823 -0.438 0.000 0.828 99 V HN 0.144 nan 8.190 nan 0.000 0.446 100 I N -2.787 117.579 120.570 -0.340 0.000 2.913 100 I HA 0.681 4.843 4.170 -0.013 0.000 0.302 100 I C -1.714 174.183 176.117 -0.367 0.000 1.246 100 I CA -0.772 60.287 61.300 -0.401 0.000 1.010 100 I CB 2.293 39.954 38.000 -0.566 0.000 1.259 100 I HN -0.185 nan 8.210 nan 0.000 0.434 101 D N 3.420 123.626 120.400 -0.322 0.000 2.302 101 D HA 0.488 5.121 4.640 -0.013 0.000 0.248 101 D C -1.207 174.903 176.300 -0.317 0.000 1.094 101 D CA 0.584 54.458 54.000 -0.209 0.000 0.897 101 D CB 1.258 41.985 40.800 -0.123 0.000 1.200 101 D HN 0.294 nan 8.370 nan 0.000 0.429 102 F N 0.640 120.573 119.950 -0.029 0.000 2.482 102 F HA 0.200 4.722 4.527 -0.009 0.000 0.331 102 F C 0.952 176.760 175.800 0.015 0.000 1.115 102 F CA -0.958 57.040 58.000 -0.004 0.000 0.955 102 F CB 1.351 40.345 39.000 -0.009 0.000 1.136 102 F HN 0.135 nan 8.300 nan 0.000 0.452 103 S N 3.278 119.127 115.700 0.248 0.000 2.569 103 S HA 0.172 4.635 4.470 -0.013 0.000 0.274 103 S C 0.140 174.840 174.600 0.166 0.000 1.353 103 S CA -0.964 57.347 58.200 0.186 0.000 1.023 103 S CB 0.394 63.711 63.200 0.195 0.000 0.876 103 S HN 0.428 nan 8.310 nan 0.000 0.540 104 K N 1.893 122.357 120.400 0.106 0.000 2.518 104 K HA 0.132 4.444 4.320 -0.013 0.000 0.276 104 K C -2.346 174.296 176.600 0.070 0.000 0.974 104 K CA -1.196 55.127 56.287 0.061 0.000 0.986 104 K CB -0.711 31.816 32.500 0.046 0.000 0.901 104 K HN 0.543 nan 8.250 nan 0.000 0.497 105 P HA 0.013 nan 4.420 nan 0.000 0.271 105 P C 0.195 177.495 177.300 -0.000 0.000 1.216 105 P CA -0.040 63.004 63.100 -0.094 0.000 0.776 105 P CB 0.131 31.708 31.700 -0.205 0.000 0.881 106 F N 0.433 120.437 119.950 0.090 0.000 2.746 106 F HA 0.510 5.030 4.527 -0.011 0.000 0.297 106 F C 0.500 176.373 175.800 0.122 0.000 1.113 106 F CA -0.302 57.773 58.000 0.125 0.000 1.367 106 F CB 0.174 39.290 39.000 0.194 0.000 1.111 106 F HN 0.129 nan 8.300 nan 0.000 0.590 107 M N 1.245 120.677 119.600 -0.280 0.000 2.414 107 M HA 0.422 4.894 4.480 -0.013 0.000 0.287 107 M C -1.149 174.899 176.300 -0.421 0.000 1.181 107 M CA -0.613 54.555 55.300 -0.221 0.000 0.933 107 M CB 1.951 34.517 32.600 -0.058 0.000 1.732 107 M HN 0.097 nan 8.290 nan 0.000 0.486 108 S N 5.130 120.627 115.700 -0.339 0.000 2.687 108 S HA 0.934 5.396 4.470 -0.013 0.000 0.283 108 S C -0.823 173.520 174.600 -0.428 0.000 1.170 108 S CA -0.610 57.367 58.200 -0.373 0.000 1.008 108 S CB 1.694 64.746 63.200 -0.245 0.000 1.026 108 S HN 0.962 nan 8.310 nan 0.000 0.541 109 L N -1.805 119.163 121.223 -0.425 0.000 2.940 109 L HA 0.967 5.299 4.340 -0.013 0.000 0.270 109 L C -0.591 176.097 176.870 -0.303 0.000 1.030 109 L CA -0.401 54.221 54.840 -0.363 0.000 0.928 109 L CB 0.916 42.687 42.059 -0.480 0.000 1.506 109 L HN 1.103 nan 8.230 nan 0.000 0.405 110 G N 0.366 109.017 108.800 -0.248 0.000 2.677 110 G HA2 0.616 4.568 3.960 -0.013 0.000 0.291 110 G HA3 0.616 4.568 3.960 -0.013 0.000 0.291 110 G C -1.313 173.434 174.900 -0.255 0.000 1.435 110 G CA -0.830 44.111 45.100 -0.266 0.000 0.826 110 G HN 0.683 nan 8.290 nan 0.000 0.491 111 I N 1.508 121.863 120.570 -0.357 0.000 2.634 111 I HA 0.411 4.574 4.170 -0.013 0.000 0.284 111 I C 0.827 176.811 176.117 -0.222 0.000 1.124 111 I CA 0.260 61.358 61.300 -0.338 0.000 1.417 111 I CB 1.336 38.984 38.000 -0.586 0.000 1.396 111 I HN 0.626 nan 8.210 nan 0.000 0.571 112 S N 6.071 121.691 115.700 -0.134 0.000 2.625 112 S HA 0.685 5.147 4.470 -0.013 0.000 0.271 112 S C -0.916 173.654 174.600 -0.049 0.000 1.161 112 S CA -0.966 57.191 58.200 -0.073 0.000 0.820 112 S CB 1.575 64.749 63.200 -0.044 0.000 1.137 112 S HN 0.400 nan 8.310 nan 0.000 0.470 113 I N 1.785 122.340 120.570 -0.026 0.000 2.362 113 I HA 0.392 4.555 4.170 -0.013 0.000 0.289 113 I C -0.173 175.952 176.117 0.013 0.000 0.994 113 I CA -0.487 60.799 61.300 -0.024 0.000 1.158 113 I CB 1.664 39.641 38.000 -0.039 0.000 1.315 113 I HN 0.666 nan 8.210 nan 0.000 0.451 114 M N 8.427 128.054 119.600 0.046 0.000 2.157 114 M HA 0.571 5.043 4.480 -0.013 0.000 0.354 114 M C -0.793 175.553 176.300 0.077 0.000 1.170 114 M CA -0.466 54.891 55.300 0.094 0.000 1.060 114 M CB 0.970 33.681 32.600 0.186 0.000 1.615 114 M HN 0.628 nan 8.290 nan 0.000 0.460 115 I N 1.208 121.814 120.570 0.061 0.000 2.797 115 I HA 0.568 4.730 4.170 -0.013 0.000 0.307 115 I C -0.748 175.409 176.117 0.067 0.000 1.033 115 I CA -1.115 60.215 61.300 0.051 0.000 1.071 115 I CB 1.707 39.721 38.000 0.023 0.000 1.255 115 I HN 0.652 nan 8.210 nan 0.000 0.445 116 K N 2.991 123.433 120.400 0.070 0.000 2.326 116 K HA 0.212 4.525 4.320 -0.013 0.000 0.275 116 K C -0.335 176.290 176.600 0.043 0.000 1.018 116 K CA -0.398 55.926 56.287 0.061 0.000 0.962 116 K CB 0.694 33.232 32.500 0.064 0.000 0.953 116 K HN 0.585 nan 8.250 nan 0.000 0.475 117 K N 1.378 121.799 120.400 0.036 0.000 2.472 117 K HA -0.062 4.251 4.320 -0.013 0.000 0.280 117 K C 0.748 177.362 176.600 0.023 0.000 1.028 117 K CA 1.127 57.430 56.287 0.027 0.000 1.045 117 K CB 0.298 32.812 32.500 0.023 0.000 0.902 117 K HN 0.963 nan 8.250 nan 0.000 0.478 118 G N 2.350 111.162 108.800 0.019 0.000 2.194 118 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.236 118 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.236 118 G C 0.232 175.141 174.900 0.015 0.000 0.987 118 G CA 0.000 45.109 45.100 0.015 0.000 0.635 118 G HN 0.582 nan 8.290 nan 0.000 0.520 119 T N 3.947 118.512 114.554 0.017 0.000 2.829 119 T HA 0.418 4.761 4.350 -0.013 0.000 0.293 119 T C -1.548 173.154 174.700 0.004 0.000 0.970 119 T CA 0.412 62.520 62.100 0.014 0.000 1.168 119 T CB 1.412 70.291 68.868 0.017 0.000 0.911 119 T HN 0.243 nan 8.240 nan 0.000 0.535 120 P HA 0.304 nan 4.420 nan 0.000 0.230 120 P C -0.893 176.397 177.300 -0.017 0.000 1.791 120 P CA -0.103 62.994 63.100 -0.006 0.000 1.020 120 P CB -0.243 31.455 31.700 -0.004 0.000 1.977 121 I N 1.646 122.204 120.570 -0.020 0.000 2.571 121 I HA 0.191 4.353 4.170 -0.013 0.000 0.289 121 I C 0.837 176.938 176.117 -0.027 0.000 1.115 121 I CA -0.586 60.692 61.300 -0.037 0.000 1.045 121 I CB 2.418 40.383 38.000 -0.058 0.000 1.238 121 I HN 0.083 nan 8.210 nan 0.000 0.424 122 E N 2.935 123.119 120.200 -0.027 0.000 2.514 122 E HA 0.143 4.486 4.350 -0.013 0.000 0.215 122 E C 0.139 176.729 176.600 -0.017 0.000 0.946 122 E CA 0.014 56.404 56.400 -0.017 0.000 1.038 122 E CB 0.979 30.672 29.700 -0.011 0.000 1.069 122 E HN 0.667 nan 8.360 nan 0.000 0.503 123 S N -1.041 114.643 115.700 -0.028 0.000 2.643 123 S HA 0.620 5.083 4.470 -0.013 0.000 0.270 123 S C 0.654 175.235 174.600 -0.032 0.000 1.166 123 S CA -0.402 57.790 58.200 -0.013 0.000 0.815 123 S CB 1.230 64.430 63.200 0.000 0.000 1.139 123 S HN -0.026 nan 8.310 nan 0.000 0.472 124 A N 0.538 123.373 122.820 0.024 0.000 1.930 124 A HA -0.004 4.308 4.320 -0.013 0.000 0.217 124 A C 1.934 179.527 177.584 0.014 0.000 1.175 124 A CA 1.759 53.829 52.037 0.055 0.000 0.627 124 A CB -1.142 18.038 19.000 0.300 0.000 0.815 124 A HN 0.931 nan 8.150 nan 0.000 0.443 125 E N -0.106 120.105 120.200 0.019 0.000 2.058 125 E HA -0.255 4.087 4.350 -0.013 0.000 0.194 125 E C 1.362 177.939 176.600 -0.039 0.000 0.997 125 E CA 1.447 57.841 56.400 -0.011 0.000 0.801 125 E CB -0.151 29.540 29.700 -0.015 0.000 0.746 125 E HN 0.536 nan 8.360 nan 0.000 0.450 126 D N 0.621 120.991 120.400 -0.050 0.000 2.106 126 D HA -0.207 4.426 4.640 -0.013 0.000 0.191 126 D C 2.132 178.365 176.300 -0.113 0.000 0.997 126 D CA 0.982 54.942 54.000 -0.067 0.000 0.834 126 D CB -0.443 40.319 40.800 -0.062 0.000 0.956 126 D HN 0.235 nan 8.370 nan 0.000 0.448 127 L N 0.889 121.991 121.223 -0.202 0.000 2.012 127 L HA -0.214 4.119 4.340 -0.013 0.000 0.210 127 L C 2.587 179.297 176.870 -0.267 0.000 1.073 127 L CA 1.617 56.218 54.840 -0.399 0.000 0.748 127 L CB -0.638 40.909 42.059 -0.853 0.000 0.891 127 L HN 0.114 nan 8.230 nan 0.000 0.431 128 S N -0.614 114.999 115.700 -0.145 0.000 2.423 128 S HA -0.179 4.283 4.470 -0.013 0.000 0.231 128 S C 1.664 176.266 174.600 0.002 0.000 1.014 128 S CA 0.866 59.072 58.200 0.010 0.000 0.965 128 S CB -0.223 63.011 63.200 0.057 0.000 0.785 128 S HN 0.380 nan 8.310 nan 0.000 0.495 129 K N 1.124 121.508 120.400 -0.027 0.000 2.446 129 K HA 0.208 4.520 4.320 -0.013 0.000 0.203 129 K C 0.021 176.604 176.600 -0.028 0.000 1.027 129 K CA -0.168 56.107 56.287 -0.020 0.000 1.166 129 K CB 0.345 32.833 32.500 -0.020 0.000 0.869 129 K HN 0.701 nan 8.250 nan 0.000 0.504 130 Q N -2.120 117.656 119.800 -0.040 0.000 2.565 130 Q HA 0.282 4.614 4.340 -0.013 0.000 0.294 130 Q C 0.216 176.175 176.000 -0.069 0.000 1.005 130 Q CA -0.867 54.910 55.803 -0.042 0.000 0.771 130 Q CB 1.165 29.880 28.738 -0.037 0.000 1.486 130 Q HN -0.027 nan 8.270 nan 0.000 0.422 131 T N -4.513 110.005 114.554 -0.061 0.000 3.028 131 T HA 0.206 4.549 4.350 -0.013 0.000 0.262 131 T C 1.003 175.681 174.700 -0.036 0.000 0.916 131 T CA 0.413 62.459 62.100 -0.090 0.000 0.873 131 T CB -0.093 68.744 68.868 -0.053 0.000 1.232 131 T HN 0.594 nan 8.240 nan 0.000 0.529 132 E N 1.006 121.200 120.200 -0.011 0.000 2.118 132 E HA 0.033 4.375 4.350 -0.013 0.000 0.195 132 E C -0.144 176.475 176.600 0.031 0.000 0.992 132 E CA 0.799 57.205 56.400 0.011 0.000 0.804 132 E CB -0.075 29.631 29.700 0.009 0.000 0.741 132 E HN 0.630 nan 8.360 nan 0.000 0.458 133 I N 1.308 121.896 120.570 0.031 0.000 2.307 133 I HA 0.231 4.393 4.170 -0.013 0.000 0.289 133 I C 0.051 176.234 176.117 0.110 0.000 1.021 133 I CA -0.753 60.586 61.300 0.065 0.000 1.224 133 I CB 1.506 39.531 38.000 0.041 0.000 1.376 133 I HN 0.003 nan 8.210 nan 0.000 0.470 134 A N 6.997 129.904 122.820 0.144 0.000 2.366 134 A HA 0.629 4.942 4.320 -0.013 0.000 0.249 134 A C -0.805 176.861 177.584 0.137 0.000 1.084 134 A CA 0.138 52.284 52.037 0.182 0.000 0.794 134 A CB 0.290 19.454 19.000 0.274 0.000 1.034 134 A HN 0.742 nan 8.150 nan 0.000 0.491 135 Y N -2.257 118.052 120.300 0.016 0.000 2.558 135 Y HA 0.701 5.245 4.550 -0.009 0.000 0.333 135 Y C -0.070 175.765 175.900 -0.108 0.000 1.125 135 Y CA -0.446 57.493 58.100 -0.268 0.000 1.039 135 Y CB 0.633 38.955 38.460 -0.231 0.000 1.331 135 Y HN 1.150 nan 8.280 nan 0.000 0.456 136 G N 0.236 109.031 108.800 -0.009 0.000 2.706 136 G HA2 0.659 4.611 3.960 -0.013 0.000 0.307 136 G HA3 0.659 4.611 3.960 -0.013 0.000 0.307 136 G C -1.309 173.732 174.900 0.235 0.000 1.307 136 G CA -0.425 44.694 45.100 0.031 0.000 0.790 136 G HN 1.238 nan 8.290 nan 0.000 0.503 137 T N -2.489 112.316 114.554 0.419 0.000 2.838 137 T HA 0.648 4.991 4.350 -0.013 0.000 0.292 137 T C -0.646 174.433 174.700 0.632 0.000 1.113 137 T CA -0.624 61.725 62.100 0.416 0.000 1.008 137 T CB 1.643 70.756 68.868 0.409 0.000 1.259 137 T HN 0.892 nan 8.240 nan 0.000 0.520 138 L N 1.841 123.350 121.223 0.478 0.000 2.483 138 L HA 0.330 4.663 4.340 -0.013 0.000 0.276 138 L C 0.011 177.070 176.870 0.315 0.000 1.213 138 L CA 0.399 55.492 54.840 0.422 0.000 0.843 138 L CB -0.116 42.137 42.059 0.323 0.000 1.107 138 L HN 0.659 nan 8.230 nan 0.000 0.487 139 D N 2.042 122.596 120.400 0.257 0.000 2.360 139 D HA 0.149 4.781 4.640 -0.013 0.000 0.242 139 D C 0.587 176.970 176.300 0.138 0.000 1.184 139 D CA 0.484 54.565 54.000 0.135 0.000 0.930 139 D CB 1.120 41.987 40.800 0.111 0.000 1.161 139 D HN 0.670 nan 8.370 nan 0.000 0.447 140 S N -0.981 114.771 115.700 0.086 0.000 3.635 140 S HA -0.088 4.374 4.470 -0.013 0.000 0.328 140 S C 0.323 175.018 174.600 0.159 0.000 1.135 140 S CA 0.775 59.043 58.200 0.112 0.000 0.942 140 S CB -1.172 62.108 63.200 0.133 0.000 0.930 140 S HN 0.783 nan 8.310 nan 0.000 0.512 141 G N 0.203 109.072 108.800 0.114 0.000 2.766 141 G HA2 0.616 4.569 3.960 -0.013 0.000 0.288 141 G HA3 0.616 4.569 3.960 -0.013 0.000 0.288 141 G C 0.568 175.495 174.900 0.046 0.000 1.408 141 G CA 0.179 45.326 45.100 0.079 0.000 0.852 141 G HN 0.652 nan 8.290 nan 0.000 0.487 142 S N -1.194 114.508 115.700 0.003 0.000 2.423 142 S HA -0.094 4.368 4.470 -0.013 0.000 0.231 142 S C 1.998 176.605 174.600 0.012 0.000 1.014 142 S CA 2.138 60.340 58.200 0.003 0.000 0.965 142 S CB -0.410 62.770 63.200 -0.033 0.000 0.785 142 S HN 0.459 nan 8.310 nan 0.000 0.495 143 T N 2.185 116.745 114.554 0.010 0.000 2.737 143 T HA -0.006 4.336 4.350 -0.013 0.000 0.265 143 T C 1.749 176.604 174.700 0.257 0.000 1.038 143 T CA 1.550 63.690 62.100 0.068 0.000 1.144 143 T CB -0.295 68.600 68.868 0.045 0.000 0.866 143 T HN 0.552 nan 8.240 nan 0.000 0.434 144 K N 0.863 121.394 120.400 0.220 0.000 2.032 144 K HA -0.157 4.155 4.320 -0.013 0.000 0.209 144 K C 2.382 179.002 176.600 0.034 0.000 1.048 144 K CA 1.295 57.718 56.287 0.226 0.000 0.927 144 K CB -0.010 32.554 32.500 0.106 0.000 0.712 144 K HN 0.104 nan 8.250 nan 0.000 0.441 145 E N 0.094 120.283 120.200 -0.019 0.000 2.085 145 E HA -0.214 4.128 4.350 -0.013 0.000 0.194 145 E C 1.799 178.311 176.600 -0.146 0.000 0.994 145 E CA 1.190 57.520 56.400 -0.115 0.000 0.801 145 E CB -0.304 29.366 29.700 -0.049 0.000 0.743 145 E HN 0.369 nan 8.360 nan 0.000 0.453 146 F N 0.438 120.260 119.950 -0.213 0.000 2.091 146 F HA -0.266 4.256 4.527 -0.007 0.000 0.299 146 F C 2.076 177.638 175.800 -0.398 0.000 1.103 146 F CA 1.498 59.302 58.000 -0.326 0.000 1.228 146 F CB -0.403 38.339 39.000 -0.430 0.000 0.984 146 F HN -0.066 nan 8.300 nan 0.000 0.477 147 F N 0.550 120.475 119.950 -0.042 0.000 2.146 147 F HA -0.093 4.426 4.527 -0.015 0.000 0.298 147 F C 2.702 178.181 175.800 -0.536 0.000 1.096 147 F CA 1.824 59.778 58.000 -0.076 0.000 1.275 147 F CB -0.909 38.292 39.000 0.335 0.000 1.008 147 F HN -0.117 nan 8.300 nan 0.000 0.480 148 R N 0.218 120.126 120.500 -0.988 0.000 2.096 148 R HA -0.092 4.240 4.340 -0.013 0.000 0.235 148 R C 1.890 177.764 176.300 -0.710 0.000 1.127 148 R CA 1.173 56.299 56.100 -1.622 0.000 0.968 148 R CB 0.055 29.553 30.300 -1.337 0.000 0.861 148 R HN -0.005 nan 8.270 nan 0.000 0.440 149 R N -0.046 120.168 120.500 -0.477 0.000 2.280 149 R HA 0.137 4.469 4.340 -0.013 0.000 0.195 149 R C 0.517 176.647 176.300 -0.283 0.000 0.935 149 R CA 0.111 56.026 56.100 -0.309 0.000 1.033 149 R CB -0.107 30.043 30.300 -0.250 0.000 0.964 149 R HN 0.013 nan 8.270 nan 0.000 0.489 150 S N 1.413 116.900 115.700 -0.355 0.000 2.525 150 S HA 0.053 4.515 4.470 -0.013 0.000 0.285 150 S C 0.883 175.423 174.600 -0.100 0.000 1.283 150 S CA -0.010 58.015 58.200 -0.292 0.000 1.072 150 S CB 0.582 63.588 63.200 -0.324 0.000 0.867 150 S HN 0.140 nan 8.310 nan 0.000 0.492 151 K N 3.427 123.775 120.400 -0.086 0.000 2.444 151 K HA 0.152 4.464 4.320 -0.013 0.000 0.193 151 K C -0.221 176.363 176.600 -0.028 0.000 1.024 151 K CA 0.087 56.352 56.287 -0.037 0.000 1.077 151 K CB 0.063 32.537 32.500 -0.042 0.000 0.833 151 K HN 0.500 nan 8.250 nan 0.000 0.517 152 I N 0.955 121.505 120.570 -0.034 0.000 2.496 152 I HA -0.024 4.138 4.170 -0.013 0.000 0.285 152 I C 1.376 177.428 176.117 -0.108 0.000 1.080 152 I CA 0.067 61.309 61.300 -0.097 0.000 1.404 152 I CB 1.187 39.086 38.000 -0.169 0.000 1.403 152 I HN 0.047 nan 8.210 nan 0.000 0.539 153 A N 5.965 128.716 122.820 -0.116 0.000 1.869 153 A HA -0.177 4.136 4.320 -0.013 0.000 0.218 153 A C 2.199 179.757 177.584 -0.043 0.000 1.203 153 A CA 2.381 54.382 52.037 -0.061 0.000 0.638 153 A CB -1.027 17.936 19.000 -0.063 0.000 0.831 153 A HN 0.588 nan 8.150 nan 0.000 0.450 154 V N -0.945 118.876 119.914 -0.155 0.000 2.332 154 V HA -0.255 3.857 4.120 -0.013 0.000 0.248 154 V C 2.367 178.556 176.094 0.158 0.000 1.055 154 V CA 2.198 64.449 62.300 -0.082 0.000 1.038 154 V CB -1.060 30.638 31.823 -0.208 0.000 0.651 154 V HN 0.555 nan 8.190 nan 0.000 0.450 155 F N 0.237 120.330 119.950 0.239 0.000 2.367 155 F HA -0.018 4.499 4.527 -0.017 0.000 0.298 155 F C 2.244 178.297 175.800 0.421 0.000 1.094 155 F CA 0.883 59.131 58.000 0.413 0.000 1.409 155 F CB -0.949 38.168 39.000 0.196 0.000 1.064 155 F HN 0.244 nan 8.300 nan 0.000 0.528 156 D N 0.801 121.435 120.400 0.390 0.000 2.117 156 D HA -0.179 4.453 4.640 -0.013 0.000 0.198 156 D C 2.194 178.700 176.300 0.343 0.000 0.982 156 D CA 1.189 55.390 54.000 0.336 0.000 0.828 156 D CB -0.088 40.821 40.800 0.181 0.000 0.967 156 D HN 0.218 nan 8.370 nan 0.000 0.464 157 K N -0.454 120.104 120.400 0.263 0.000 2.032 157 K HA -0.142 4.171 4.320 -0.013 0.000 0.209 157 K C 2.410 179.194 176.600 0.306 0.000 1.048 157 K CA 1.312 57.734 56.287 0.226 0.000 0.927 157 K CB -0.082 32.512 32.500 0.156 0.000 0.712 157 K HN 0.144 nan 8.250 nan 0.000 0.441 158 M N -0.432 119.417 119.600 0.416 0.000 2.086 158 M HA -0.211 4.261 4.480 -0.013 0.000 0.261 158 M C 2.117 178.680 176.300 0.437 0.000 1.067 158 M CA 1.699 57.302 55.300 0.505 0.000 1.116 158 M CB -0.524 32.403 32.600 0.544 0.000 1.348 158 M HN 0.438 nan 8.290 nan 0.000 0.407 159 W N 1.335 122.831 121.300 0.326 0.000 2.335 159 W HA -0.210 4.442 4.660 -0.014 0.000 0.311 159 W C 1.779 178.402 176.519 0.174 0.000 1.213 159 W CA 2.020 59.522 57.345 0.261 0.000 1.274 159 W CB -0.508 29.139 29.460 0.311 0.000 1.148 159 W HN 0.193 nan 8.180 nan 0.000 0.498 160 T N 0.471 115.042 114.554 0.029 0.000 2.699 160 T HA -0.342 4.000 4.350 -0.013 0.000 0.268 160 T C 1.339 175.943 174.700 -0.159 0.000 1.036 160 T CA 2.178 64.221 62.100 -0.096 0.000 1.147 160 T CB -1.022 67.891 68.868 0.074 0.000 0.862 160 T HN 0.430 nan 8.240 nan 0.000 0.446 161 Y N 1.372 121.579 120.300 -0.155 0.000 2.163 161 Y HA -0.035 4.507 4.550 -0.013 0.000 0.288 161 Y C 2.317 178.005 175.900 -0.352 0.000 1.136 161 Y CA 1.206 59.177 58.100 -0.215 0.000 1.147 161 Y CB -0.432 37.917 38.460 -0.184 0.000 0.987 161 Y HN 0.091 nan 8.280 nan 0.000 0.509 162 M N 0.828 119.992 119.600 -0.726 0.000 2.132 162 M HA -0.172 4.300 4.480 -0.013 0.000 0.263 162 M C 2.365 178.219 176.300 -0.744 0.000 1.065 162 M CA 2.158 56.907 55.300 -0.919 0.000 1.122 162 M CB -0.394 31.924 32.600 -0.470 0.000 1.365 162 M HN 0.366 nan 8.290 nan 0.000 0.411 163 R N -0.673 119.377 120.500 -0.751 0.000 2.152 163 R HA -0.043 4.290 4.340 -0.013 0.000 0.232 163 R C 1.299 177.403 176.300 -0.326 0.000 1.117 163 R CA 1.708 57.470 56.100 -0.564 0.000 0.981 163 R CB -0.513 29.223 30.300 -0.939 0.000 0.870 163 R HN 0.143 nan 8.270 nan 0.000 0.451 164 S N 0.017 115.478 115.700 -0.400 0.000 2.539 164 S HA 0.340 4.803 4.470 -0.013 0.000 0.221 164 S C 0.376 174.788 174.600 -0.314 0.000 0.987 164 S CA -0.109 57.924 58.200 -0.278 0.000 0.929 164 S CB 0.957 64.031 63.200 -0.210 0.000 0.832 164 S HN 0.521 nan 8.310 nan 0.000 0.492 165 A N 2.240 124.749 122.820 -0.519 0.000 2.462 165 A HA 0.383 4.695 4.320 -0.013 0.000 0.243 165 A C 0.177 177.593 177.584 -0.281 0.000 1.076 165 A CA 0.242 51.968 52.037 -0.518 0.000 0.773 165 A CB 0.267 18.716 19.000 -0.917 0.000 1.010 165 A HN 0.198 nan 8.150 nan 0.000 0.493 166 E N 2.444 122.540 120.200 -0.173 0.000 2.224 166 E HA 0.438 4.780 4.350 -0.013 0.000 0.265 166 E C -2.192 174.366 176.600 -0.070 0.000 0.878 166 E CA -1.359 54.979 56.400 -0.104 0.000 0.759 166 E CB 1.432 31.089 29.700 -0.071 0.000 1.164 166 E HN 0.717 nan 8.360 nan 0.000 0.414 167 P HA 0.086 nan 4.420 nan 0.000 0.274 167 P C 0.109 177.347 177.300 -0.102 0.000 1.256 167 P CA -0.478 62.581 63.100 -0.068 0.000 0.795 167 P CB 0.598 32.265 31.700 -0.054 0.000 1.038 168 S N -0.556 115.095 115.700 -0.083 0.000 2.573 168 S HA -0.008 4.454 4.470 -0.013 0.000 0.297 168 S C 1.183 175.691 174.600 -0.153 0.000 1.280 168 S CA -0.135 58.009 58.200 -0.093 0.000 1.061 168 S CB -0.224 62.991 63.200 0.025 0.000 0.812 168 S HN 0.358 nan 8.310 nan 0.000 0.500 169 V N 3.474 123.184 119.914 -0.339 0.000 3.647 169 V HA 0.438 4.550 4.120 -0.013 0.000 0.279 169 V C 0.103 176.066 176.094 -0.219 0.000 1.314 169 V CA -0.128 62.018 62.300 -0.257 0.000 1.125 169 V CB -0.964 30.632 31.823 -0.379 0.000 0.907 169 V HN 0.599 nan 8.190 nan 0.000 0.434 170 F N 1.797 121.810 119.950 0.105 0.000 2.379 170 F HA 0.723 5.241 4.527 -0.014 0.000 0.332 170 F C 0.275 176.147 175.800 0.120 0.000 1.096 170 F CA -0.852 57.241 58.000 0.154 0.000 1.105 170 F CB 1.566 40.639 39.000 0.122 0.000 1.189 170 F HN 0.041 nan 8.300 nan 0.000 0.515 171 V N 0.597 120.732 119.914 0.368 0.000 3.001 171 V HA 0.620 4.732 4.120 -0.013 0.000 0.314 171 V C 0.487 176.706 176.094 0.208 0.000 1.099 171 V CA -1.060 61.362 62.300 0.204 0.000 0.989 171 V CB 2.202 34.083 31.823 0.097 0.000 1.040 171 V HN 0.712 nan 8.190 nan 0.000 0.434 172 R N 1.083 121.663 120.500 0.134 0.000 2.127 172 R HA 0.185 4.518 4.340 -0.013 0.000 0.217 172 R C 0.936 177.321 176.300 0.142 0.000 1.074 172 R CA 1.365 57.540 56.100 0.125 0.000 0.991 172 R CB -0.195 30.154 30.300 0.081 0.000 0.895 172 R HN 1.007 nan 8.270 nan 0.000 0.450 173 T N -3.745 110.885 114.554 0.127 0.000 2.906 173 T HA 0.283 4.625 4.350 -0.013 0.000 0.295 173 T C 0.947 175.739 174.700 0.152 0.000 1.075 173 T CA -0.637 61.550 62.100 0.144 0.000 1.005 173 T CB 2.193 71.117 68.868 0.093 0.000 1.136 173 T HN -0.109 nan 8.240 nan 0.000 0.498 174 T N 1.547 116.230 114.554 0.215 0.000 2.684 174 T HA -0.088 4.254 4.350 -0.013 0.000 0.267 174 T C 2.402 177.154 174.700 0.086 0.000 1.036 174 T CA 1.815 64.057 62.100 0.237 0.000 1.148 174 T CB -0.876 68.172 68.868 0.300 0.000 0.863 174 T HN 0.880 nan 8.240 nan 0.000 0.436 175 A N 1.145 124.014 122.820 0.081 0.000 1.940 175 A HA -0.179 4.134 4.320 -0.013 0.000 0.219 175 A C 2.193 179.766 177.584 -0.019 0.000 1.176 175 A CA 2.033 54.096 52.037 0.042 0.000 0.631 175 A CB -0.648 18.383 19.000 0.053 0.000 0.814 175 A HN 0.590 nan 8.150 nan 0.000 0.446 176 E N -0.791 119.385 120.200 -0.039 0.000 2.051 176 E HA -0.101 4.242 4.350 -0.013 0.000 0.192 176 E C 2.129 178.603 176.600 -0.210 0.000 0.991 176 E CA 1.086 57.431 56.400 -0.091 0.000 0.799 176 E CB -0.421 29.247 29.700 -0.053 0.000 0.748 176 E HN 0.545 nan 8.360 nan 0.000 0.449 177 G N 0.044 108.616 108.800 -0.380 0.000 2.440 177 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.218 177 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.218 177 G C 1.651 176.287 174.900 -0.441 0.000 1.154 177 G CA 1.014 45.623 45.100 -0.819 0.000 0.767 177 G HN 0.214 nan 8.290 nan 0.000 0.552 178 V N 1.528 121.295 119.914 -0.245 0.000 2.307 178 V HA -0.114 3.998 4.120 -0.013 0.000 0.245 178 V C 3.334 179.419 176.094 -0.016 0.000 1.045 178 V CA 1.976 64.261 62.300 -0.025 0.000 1.024 178 V CB -0.885 30.967 31.823 0.047 0.000 0.651 178 V HN 0.478 nan 8.190 nan 0.000 0.449 179 A N -0.054 122.735 122.820 -0.051 0.000 1.908 179 A HA -0.285 4.027 4.320 -0.013 0.000 0.218 179 A C 2.395 179.943 177.584 -0.060 0.000 1.181 179 A CA 2.257 54.268 52.037 -0.043 0.000 0.627 179 A CB -0.564 18.406 19.000 -0.050 0.000 0.818 179 A HN 0.495 nan 8.150 nan 0.000 0.445 180 R N -0.618 119.806 120.500 -0.127 0.000 2.075 180 R HA -0.067 4.266 4.340 -0.013 0.000 0.232 180 R C 1.995 178.289 176.300 -0.011 0.000 1.126 180 R CA 1.535 57.515 56.100 -0.200 0.000 0.963 180 R CB -0.442 29.533 30.300 -0.542 0.000 0.858 180 R HN 0.285 nan 8.270 nan 0.000 0.435 181 V N 1.188 121.200 119.914 0.164 0.000 2.252 181 V HA -0.318 3.794 4.120 -0.013 0.000 0.249 181 V C 2.383 178.550 176.094 0.122 0.000 1.056 181 V CA 2.206 64.652 62.300 0.245 0.000 1.022 181 V CB -0.484 31.476 31.823 0.227 0.000 0.641 181 V HN 0.408 nan 8.190 nan 0.000 0.445 182 R N -0.301 120.241 120.500 0.069 0.000 2.115 182 R HA -0.087 4.245 4.340 -0.013 0.000 0.226 182 R C 2.182 178.501 176.300 0.032 0.000 1.100 182 R CA 1.114 57.242 56.100 0.046 0.000 0.980 182 R CB -0.180 30.139 30.300 0.030 0.000 0.875 182 R HN 0.493 nan 8.270 nan 0.000 0.445 183 K N -0.478 119.933 120.400 0.018 0.000 2.379 183 K HA 0.136 4.448 4.320 -0.013 0.000 0.194 183 K C 1.199 177.807 176.600 0.013 0.000 1.031 183 K CA 0.284 56.574 56.287 0.005 0.000 1.037 183 K CB 0.691 33.181 32.500 -0.017 0.000 0.824 183 K HN -0.086 nan 8.250 nan 0.000 0.516 184 S N 1.094 116.815 115.700 0.035 0.000 2.605 184 S HA 0.084 4.546 4.470 -0.013 0.000 0.217 184 S C -0.249 174.388 174.600 0.062 0.000 0.958 184 S CA 0.019 58.250 58.200 0.052 0.000 0.919 184 S CB -0.032 63.226 63.200 0.097 0.000 0.780 184 S HN 0.215 nan 8.310 nan 0.000 0.507 185 K N 0.371 120.801 120.400 0.052 0.000 3.096 185 K HA -0.212 4.100 4.320 -0.013 0.000 0.266 185 K C 0.818 177.449 176.600 0.051 0.000 1.043 185 K CA 0.294 56.607 56.287 0.043 0.000 0.758 185 K CB -2.298 30.221 32.500 0.032 0.000 1.260 185 K HN 0.617 nan 8.250 nan 0.000 0.481 186 G N 0.043 108.882 108.800 0.066 0.000 2.179 186 G HA2 -0.329 3.623 3.960 -0.013 0.000 0.260 186 G HA3 -0.329 3.623 3.960 -0.013 0.000 0.260 186 G C 0.569 175.515 174.900 0.077 0.000 0.977 186 G CA 0.637 45.776 45.100 0.065 0.000 0.641 186 G HN 0.261 nan 8.290 nan 0.000 0.533 187 K N -0.759 119.700 120.400 0.100 0.000 2.387 187 K HA 0.294 4.607 4.320 -0.013 0.000 0.198 187 K C -0.168 176.551 176.600 0.198 0.000 1.022 187 K CA -0.187 56.168 56.287 0.113 0.000 1.128 187 K CB 0.402 32.955 32.500 0.089 0.000 0.853 187 K HN 0.552 nan 8.250 nan 0.000 0.523 188 Y N 0.334 120.670 120.300 0.061 0.000 2.406 188 Y HA 0.489 5.033 4.550 -0.011 0.000 0.340 188 Y C -1.271 174.696 175.900 0.112 0.000 0.975 188 Y CA -1.284 56.869 58.100 0.088 0.000 1.056 188 Y CB 1.558 40.056 38.460 0.063 0.000 1.210 188 Y HN -0.005 nan 8.280 nan 0.000 0.448 189 A N 4.901 127.512 122.820 -0.347 0.000 2.340 189 A HA 0.640 4.952 4.320 -0.013 0.000 0.331 189 A C -2.371 174.940 177.584 -0.454 0.000 1.140 189 A CA -0.554 51.334 52.037 -0.248 0.000 0.801 189 A CB 0.813 19.733 19.000 -0.134 0.000 1.234 189 A HN 0.700 nan 8.150 nan 0.000 0.469 190 Y N 1.576 121.729 120.300 -0.245 0.000 2.341 190 Y HA 0.585 5.128 4.550 -0.012 0.000 0.338 190 Y C -1.001 174.901 175.900 0.002 0.000 0.965 190 Y CA -1.150 56.893 58.100 -0.095 0.000 1.108 190 Y CB 1.418 39.968 38.460 0.149 0.000 1.180 190 Y HN 0.544 nan 8.280 nan 0.000 0.458 191 L N 8.190 129.184 121.223 -0.381 0.000 2.261 191 L HA 0.505 4.838 4.340 -0.013 0.000 0.289 191 L C -0.590 175.955 176.870 -0.541 0.000 1.059 191 L CA -0.231 54.427 54.840 -0.304 0.000 0.816 191 L CB 0.266 42.278 42.059 -0.078 0.000 1.191 191 L HN 0.644 nan 8.230 nan 0.000 0.431 192 L N -0.001 121.013 121.223 -0.349 0.000 2.491 192 L HA 0.640 4.972 4.340 -0.013 0.000 0.254 192 L C -0.831 175.989 176.870 -0.084 0.000 1.048 192 L CA -1.064 53.629 54.840 -0.245 0.000 0.855 192 L CB 1.902 43.866 42.059 -0.158 0.000 1.466 192 L HN 0.326 nan 8.230 nan 0.000 0.409 193 E N 0.679 120.866 120.200 -0.022 0.000 2.392 193 E HA 0.078 4.421 4.350 -0.013 0.000 0.264 193 E C 0.861 177.499 176.600 0.064 0.000 1.024 193 E CA 0.426 56.822 56.400 -0.005 0.000 0.903 193 E CB 1.296 31.017 29.700 0.035 0.000 0.963 193 E HN 0.765 nan 8.360 nan 0.000 0.432 194 S N 1.810 117.517 115.700 0.011 0.000 2.370 194 S HA -0.260 4.202 4.470 -0.013 0.000 0.226 194 S C 2.021 176.707 174.600 0.143 0.000 1.033 194 S CA 1.756 59.981 58.200 0.043 0.000 1.011 194 S CB -0.913 62.270 63.200 -0.028 0.000 0.852 194 S HN 0.748 nan 8.310 nan 0.000 0.457 195 T N 2.254 116.910 114.554 0.170 0.000 2.624 195 T HA -0.205 4.137 4.350 -0.013 0.000 0.268 195 T C 2.000 177.068 174.700 0.614 0.000 1.041 195 T CA 1.879 64.196 62.100 0.361 0.000 1.159 195 T CB -0.788 68.347 68.868 0.445 0.000 0.863 195 T HN 0.389 nan 8.240 nan 0.000 0.434 196 M N 1.936 121.828 119.600 0.486 0.000 2.117 196 M HA 0.030 4.503 4.480 -0.013 0.000 0.262 196 M C 2.258 178.778 176.300 0.366 0.000 1.065 196 M CA 1.456 57.016 55.300 0.432 0.000 1.114 196 M CB -2.012 30.803 32.600 0.357 0.000 1.361 196 M HN 0.244 nan 8.290 nan 0.000 0.408 197 N N 1.111 119.982 118.700 0.285 0.000 2.069 197 N HA -0.173 4.560 4.740 -0.013 0.000 0.191 197 N C 1.592 177.240 175.510 0.230 0.000 1.031 197 N CA 1.740 54.922 53.050 0.220 0.000 0.852 197 N CB -0.117 38.457 38.487 0.146 0.000 1.018 197 N HN 0.510 nan 8.380 nan 0.000 0.423 198 E N -1.365 119.010 120.200 0.291 0.000 2.106 198 E HA -0.184 4.159 4.350 -0.013 0.000 0.192 198 E C 1.633 178.450 176.600 0.361 0.000 0.984 198 E CA 0.676 57.262 56.400 0.311 0.000 0.806 198 E CB -0.200 29.693 29.700 0.322 0.000 0.750 198 E HN 0.433 nan 8.360 nan 0.000 0.458 199 Y N 1.279 121.751 120.300 0.287 0.000 2.114 199 Y HA -0.217 4.323 4.550 -0.017 0.000 0.284 199 Y C 1.907 177.808 175.900 0.003 0.000 1.143 199 Y CA 1.512 59.598 58.100 -0.024 0.000 1.135 199 Y CB -0.203 38.059 38.460 -0.329 0.000 0.980 199 Y HN -0.057 nan 8.280 nan 0.000 0.499 200 I N 0.197 120.772 120.570 0.009 0.000 2.286 200 I HA -0.284 3.879 4.170 -0.013 0.000 0.248 200 I C 2.464 178.539 176.117 -0.069 0.000 1.115 200 I CA 1.748 63.016 61.300 -0.053 0.000 1.392 200 I CB -0.480 37.587 38.000 0.112 0.000 1.065 200 I HN 0.306 nan 8.210 nan 0.000 0.418 201 E N 0.641 120.843 120.200 0.003 0.000 2.130 201 E HA -0.253 4.090 4.350 -0.013 0.000 0.196 201 E C 1.402 177.978 176.600 -0.039 0.000 0.998 201 E CA 1.097 57.504 56.400 0.010 0.000 0.806 201 E CB 0.204 29.939 29.700 0.059 0.000 0.738 201 E HN 0.402 nan 8.360 nan 0.000 0.459 202 Q N 0.301 120.041 119.800 -0.100 0.000 2.201 202 Q HA 0.134 4.466 4.340 -0.013 0.000 0.217 202 Q C -0.453 175.411 176.000 -0.225 0.000 0.860 202 Q CA 0.147 55.872 55.803 -0.130 0.000 0.984 202 Q CB 0.711 29.398 28.738 -0.084 0.000 1.095 202 Q HN 0.023 nan 8.270 nan 0.000 0.477 203 R N 0.611 120.966 120.500 -0.242 0.000 2.637 203 R HA 0.394 4.726 4.340 -0.013 0.000 0.291 203 R C 0.019 176.253 176.300 -0.111 0.000 0.963 203 R CA -0.702 55.263 56.100 -0.224 0.000 0.901 203 R CB 1.377 31.493 30.300 -0.306 0.000 1.160 203 R HN -0.020 nan 8.270 nan 0.000 0.457 204 K N 2.725 123.077 120.400 -0.079 0.000 2.485 204 K HA 0.012 4.324 4.320 -0.013 0.000 0.277 204 K C -1.378 175.204 176.600 -0.029 0.000 0.990 204 K CA -0.726 55.535 56.287 -0.043 0.000 0.994 204 K CB 0.394 32.876 32.500 -0.031 0.000 0.906 204 K HN 0.298 nan 8.250 nan 0.000 0.488 205 P HA 0.108 nan 4.420 nan 0.000 0.255 205 P C -0.723 176.570 177.300 -0.011 0.000 1.427 205 P CA -0.102 62.992 63.100 -0.011 0.000 0.863 205 P CB -0.371 31.328 31.700 -0.001 0.000 1.444 206 c N 0.746 119.335 118.600 -0.020 0.000 4.268 206 c HA -0.124 4.439 4.570 -0.013 0.000 0.299 206 c C 1.097 175.187 174.090 0.000 0.000 1.429 206 c CA 1.037 57.357 56.329 -0.016 0.000 2.018 206 c CB -3.050 39.449 42.510 -0.019 0.000 1.277 206 c HN 0.524 nan 8.230 nan 0.000 0.767 207 D N -0.384 120.021 120.400 0.008 0.000 2.440 207 D HA 0.177 4.809 4.640 -0.013 0.000 0.216 207 D C 0.547 176.865 176.300 0.030 0.000 1.150 207 D CA 0.761 54.772 54.000 0.018 0.000 0.832 207 D CB 0.022 40.833 40.800 0.019 0.000 0.992 207 D HN 0.695 nan 8.370 nan 0.000 0.502 208 T N -2.926 111.648 114.554 0.033 0.000 2.942 208 T HA 0.702 5.045 4.350 -0.013 0.000 0.289 208 T C -0.302 174.425 174.700 0.046 0.000 1.044 208 T CA -0.987 61.143 62.100 0.050 0.000 1.023 208 T CB 2.402 71.311 68.868 0.070 0.000 1.123 208 T HN 0.067 nan 8.240 nan 0.000 0.512 209 M N 1.530 121.163 119.600 0.054 0.000 2.284 209 M HA 0.392 4.864 4.480 -0.013 0.000 0.281 209 M C -1.228 175.104 176.300 0.052 0.000 1.083 209 M CA -0.679 54.650 55.300 0.048 0.000 0.965 209 M CB 2.189 34.809 32.600 0.035 0.000 1.717 209 M HN 0.856 nan 8.290 nan 0.000 0.479 210 K N 4.094 124.527 120.400 0.055 0.000 2.412 210 K HA 0.430 4.742 4.320 -0.013 0.000 0.284 210 K C -1.057 175.560 176.600 0.028 0.000 1.046 210 K CA -0.248 56.067 56.287 0.046 0.000 0.999 210 K CB 0.422 32.955 32.500 0.055 0.000 0.941 210 K HN 0.514 nan 8.250 nan 0.000 0.474 211 V N 0.967 120.891 119.914 0.017 0.000 2.823 211 V HA 0.906 5.019 4.120 -0.013 0.000 0.312 211 V C 0.040 176.135 176.094 0.001 0.000 1.072 211 V CA 0.079 62.384 62.300 0.007 0.000 0.937 211 V CB 0.952 32.776 31.823 0.002 0.000 1.013 211 V HN 1.074 nan 8.190 nan 0.000 0.430 212 G N 1.953 110.754 108.800 0.002 0.000 2.756 212 G HA2 0.376 4.328 3.960 -0.013 0.000 0.678 212 G HA3 0.376 4.328 3.960 -0.013 0.000 0.678 212 G C 0.144 175.044 174.900 0.000 0.000 1.349 212 G CA -0.102 45.000 45.100 0.003 0.000 0.847 212 G HN 2.126 nan 8.290 nan 0.000 0.548 213 G N -0.312 108.490 108.800 0.003 0.000 2.562 213 G HA2 0.516 4.468 3.960 -0.013 0.000 0.275 213 G HA3 0.516 4.468 3.960 -0.013 0.000 0.275 213 G C 0.171 175.060 174.900 -0.019 0.000 1.196 213 G CA -0.184 44.912 45.100 -0.007 0.000 0.908 213 G HN 0.840 nan 8.290 nan 0.000 0.524 214 N N -0.209 118.464 118.700 -0.046 0.000 2.492 214 N HA 0.055 4.788 4.740 -0.013 0.000 0.260 214 N C 1.517 176.969 175.510 -0.096 0.000 1.215 214 N CA -0.332 52.663 53.050 -0.092 0.000 0.923 214 N CB 1.415 39.830 38.487 -0.120 0.000 1.092 214 N HN 0.317 nan 8.380 nan 0.000 0.448 215 L N -0.082 121.026 121.223 -0.191 0.000 2.395 215 L HA 0.018 4.350 4.340 -0.013 0.000 0.218 215 L C 0.186 176.903 176.870 -0.255 0.000 1.130 215 L CA 0.722 55.429 54.840 -0.221 0.000 0.826 215 L CB -0.486 41.227 42.059 -0.576 0.000 0.941 215 L HN 0.614 nan 8.230 nan 0.000 0.451 216 D N -2.614 117.596 120.400 -0.317 0.000 2.665 216 D HA 0.217 4.849 4.640 -0.013 0.000 0.287 216 D C -0.986 175.188 176.300 -0.209 0.000 1.266 216 D CA -0.552 53.304 54.000 -0.241 0.000 0.830 216 D CB 1.319 41.915 40.800 -0.339 0.000 1.356 216 D HN -0.295 nan 8.370 nan 0.000 0.437 217 S N -0.074 115.527 115.700 -0.165 0.000 2.640 217 S HA 0.654 5.116 4.470 -0.013 0.000 0.320 217 S C -0.534 173.953 174.600 -0.187 0.000 1.097 217 S CA -0.701 57.399 58.200 -0.167 0.000 1.092 217 S CB 0.963 64.091 63.200 -0.121 0.000 0.988 217 S HN 0.429 nan 8.310 nan 0.000 0.470 218 K N 0.999 121.252 120.400 -0.244 0.000 2.399 218 K HA 0.898 5.210 4.320 -0.013 0.000 0.260 218 K C -0.272 176.115 176.600 -0.355 0.000 1.049 218 K CA -0.581 55.541 56.287 -0.276 0.000 0.890 218 K CB 1.808 34.134 32.500 -0.290 0.000 1.430 218 K HN 0.665 nan 8.250 nan 0.000 0.459 219 G N -0.258 108.303 108.800 -0.399 0.000 2.690 219 G HA2 0.492 4.445 3.960 -0.013 0.000 0.293 219 G HA3 0.492 4.445 3.960 -0.013 0.000 0.293 219 G C -1.826 172.766 174.900 -0.513 0.000 1.399 219 G CA -0.464 44.337 45.100 -0.498 0.000 0.890 219 G HN 0.234 nan 8.290 nan 0.000 0.485 220 Y N -0.078 119.918 120.300 -0.506 0.000 2.308 220 Y HA 0.642 5.188 4.550 -0.008 0.000 0.329 220 Y C 0.945 176.473 175.900 -0.619 0.000 1.111 220 Y CA -0.810 56.932 58.100 -0.596 0.000 1.179 220 Y CB 1.874 39.821 38.460 -0.855 0.000 1.201 220 Y HN 0.676 nan 8.280 nan 0.000 0.483 221 G N 2.436 111.247 108.800 0.019 0.000 2.519 221 G HA2 0.637 4.590 3.960 -0.013 0.000 0.307 221 G HA3 0.637 4.590 3.960 -0.013 0.000 0.307 221 G C -1.137 174.112 174.900 0.581 0.000 1.266 221 G CA -1.019 44.263 45.100 0.303 0.000 0.970 221 G HN 0.579 nan 8.290 nan 0.000 0.481 222 I N 1.167 122.049 120.570 0.519 0.000 2.496 222 I HA 0.414 4.577 4.170 -0.013 0.000 0.285 222 I C 0.775 176.991 176.117 0.164 0.000 1.080 222 I CA -0.076 61.408 61.300 0.305 0.000 1.404 222 I CB 1.362 39.468 38.000 0.176 0.000 1.403 222 I HN 0.492 nan 8.210 nan 0.000 0.539 223 A N 4.822 127.642 122.820 -0.000 0.000 2.350 223 A HA 0.872 5.185 4.320 -0.013 0.000 0.324 223 A C -0.217 177.235 177.584 -0.219 0.000 1.118 223 A CA -0.447 51.428 52.037 -0.269 0.000 0.783 223 A CB 1.374 20.032 19.000 -0.569 0.000 1.236 223 A HN 0.724 nan 8.150 nan 0.000 0.457 224 T N -0.315 114.085 114.554 -0.257 0.000 2.896 224 T HA 0.753 5.096 4.350 -0.013 0.000 0.297 224 T C -3.205 171.355 174.700 -0.233 0.000 1.108 224 T CA -2.090 59.889 62.100 -0.202 0.000 1.004 224 T CB 1.520 70.302 68.868 -0.143 0.000 1.159 224 T HN 0.312 nan 8.240 nan 0.000 0.499 225 P HA 0.167 nan 4.420 nan 0.000 0.267 225 P C -0.286 176.910 177.300 -0.173 0.000 1.200 225 P CA -0.415 62.564 63.100 -0.202 0.000 0.772 225 P CB 0.356 31.958 31.700 -0.163 0.000 0.855 226 K N 1.931 122.225 120.400 -0.177 0.000 2.453 226 K HA 0.146 4.459 4.320 -0.013 0.000 0.280 226 K C 1.232 177.774 176.600 -0.098 0.000 1.045 226 K CA 1.295 57.501 56.287 -0.134 0.000 1.059 226 K CB -0.738 31.687 32.500 -0.126 0.000 0.901 226 K HN 0.850 nan 8.250 nan 0.000 0.475 227 G N 2.109 110.861 108.800 -0.079 0.000 2.157 227 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.248 227 G HA3 -0.290 3.662 3.960 -0.013 0.000 0.248 227 G C 0.152 175.016 174.900 -0.059 0.000 0.979 227 G CA 0.406 45.471 45.100 -0.059 0.000 0.650 227 G HN 0.644 nan 8.290 nan 0.000 0.529 228 S N 0.384 116.039 115.700 -0.075 0.000 2.560 228 S HA 0.446 4.909 4.470 -0.013 0.000 0.284 228 S C 2.044 176.609 174.600 -0.058 0.000 1.327 228 S CA 0.961 59.116 58.200 -0.075 0.000 1.055 228 S CB 0.893 64.033 63.200 -0.100 0.000 0.868 228 S HN 1.584 nan 8.310 nan 0.000 0.506 229 S N 4.945 120.614 115.700 -0.051 0.000 2.442 229 S HA -0.073 4.390 4.470 -0.013 0.000 0.236 229 S C 1.740 176.323 174.600 -0.028 0.000 1.007 229 S CA 0.874 59.054 58.200 -0.033 0.000 0.965 229 S CB -0.623 62.562 63.200 -0.026 0.000 0.773 229 S HN 0.743 nan 8.310 nan 0.000 0.504 230 L N 1.362 122.553 121.223 -0.054 0.000 2.201 230 L HA 0.048 4.380 4.340 -0.013 0.000 0.212 230 L C 2.903 179.766 176.870 -0.013 0.000 1.105 230 L CA 0.764 55.577 54.840 -0.045 0.000 0.775 230 L CB -1.264 40.718 42.059 -0.127 0.000 0.913 230 L HN 0.520 nan 8.230 nan 0.000 0.440 231 G N 0.027 108.811 108.800 -0.027 0.000 2.586 231 G HA2 -0.325 3.627 3.960 -0.013 0.000 0.218 231 G HA3 -0.325 3.627 3.960 -0.013 0.000 0.218 231 G C 1.525 176.433 174.900 0.014 0.000 1.216 231 G CA 1.622 46.714 45.100 -0.013 0.000 0.786 231 G HN 0.287 nan 8.290 nan 0.000 0.583 232 T N 2.291 116.853 114.554 0.014 0.000 2.674 232 T HA -0.063 4.279 4.350 -0.013 0.000 0.265 232 T C 0.294 175.015 174.700 0.036 0.000 1.039 232 T CA 1.711 63.825 62.100 0.023 0.000 1.150 232 T CB -1.042 67.837 68.868 0.017 0.000 0.864 232 T HN 0.272 nan 8.240 nan 0.000 0.427 233 P HA -0.042 nan 4.420 nan 0.000 0.215 233 P C 1.741 179.086 177.300 0.076 0.000 1.157 233 P CA 0.669 63.808 63.100 0.066 0.000 0.874 233 P CB -0.355 31.399 31.700 0.090 0.000 0.790 234 V N -0.134 119.831 119.914 0.084 0.000 2.332 234 V HA -0.281 3.831 4.120 -0.013 0.000 0.248 234 V C 2.380 178.513 176.094 0.064 0.000 1.055 234 V CA 2.238 64.589 62.300 0.086 0.000 1.038 234 V CB -1.496 30.376 31.823 0.082 0.000 0.651 234 V HN 0.180 nan 8.190 nan 0.000 0.450 235 N N -0.422 118.313 118.700 0.059 0.000 2.084 235 N HA -0.140 4.593 4.740 -0.013 0.000 0.190 235 N C 1.835 177.370 175.510 0.041 0.000 1.030 235 N CA 1.224 54.310 53.050 0.059 0.000 0.849 235 N CB -0.111 38.407 38.487 0.052 0.000 1.012 235 N HN 0.374 nan 8.380 nan 0.000 0.423 236 L N 0.376 121.617 121.223 0.031 0.000 2.012 236 L HA -0.166 4.166 4.340 -0.013 0.000 0.210 236 L C 2.577 179.441 176.870 -0.010 0.000 1.073 236 L CA 1.182 56.031 54.840 0.016 0.000 0.748 236 L CB -0.706 41.365 42.059 0.021 0.000 0.891 236 L HN 0.260 nan 8.230 nan 0.000 0.431 237 A N -0.205 122.608 122.820 -0.013 0.000 1.908 237 A HA -0.174 4.138 4.320 -0.013 0.000 0.218 237 A C 2.351 179.873 177.584 -0.103 0.000 1.181 237 A CA 1.985 53.972 52.037 -0.084 0.000 0.627 237 A CB -0.873 18.110 19.000 -0.030 0.000 0.818 237 A HN 0.220 nan 8.150 nan 0.000 0.445 238 V N -0.474 119.429 119.914 -0.019 0.000 2.343 238 V HA -0.229 3.883 4.120 -0.013 0.000 0.247 238 V C 2.493 178.598 176.094 0.019 0.000 1.051 238 V CA 1.909 64.225 62.300 0.027 0.000 1.036 238 V CB -0.727 31.163 31.823 0.113 0.000 0.654 238 V HN 0.486 nan 8.190 nan 0.000 0.451 239 L N -0.105 121.124 121.223 0.010 0.000 2.083 239 L HA -0.144 4.188 4.340 -0.013 0.000 0.209 239 L C 2.352 179.209 176.870 -0.022 0.000 1.083 239 L CA 1.907 56.750 54.840 0.005 0.000 0.752 239 L CB -0.919 41.144 42.059 0.007 0.000 0.899 239 L HN 0.304 nan 8.230 nan 0.000 0.433 240 K N -0.350 120.014 120.400 -0.061 0.000 2.025 240 K HA -0.120 4.192 4.320 -0.013 0.000 0.207 240 K C 2.119 178.648 176.600 -0.117 0.000 1.049 240 K CA 1.116 57.346 56.287 -0.095 0.000 0.933 240 K CB -0.127 32.281 32.500 -0.154 0.000 0.714 240 K HN 0.178 nan 8.250 nan 0.000 0.438 241 L N 0.448 121.575 121.223 -0.160 0.000 2.042 241 L HA -0.205 4.128 4.340 -0.013 0.000 0.210 241 L C 2.648 179.506 176.870 -0.021 0.000 1.076 241 L CA 1.395 56.169 54.840 -0.110 0.000 0.749 241 L CB -0.661 41.328 42.059 -0.116 0.000 0.893 241 L HN 0.299 nan 8.230 nan 0.000 0.432 242 S N -0.002 115.702 115.700 0.006 0.000 2.359 242 S HA -0.256 4.206 4.470 -0.013 0.000 0.222 242 S C 1.874 176.483 174.600 0.015 0.000 1.038 242 S CA 1.883 60.102 58.200 0.032 0.000 1.051 242 S CB -0.189 63.033 63.200 0.038 0.000 0.944 242 S HN 0.467 nan 8.310 nan 0.000 0.433 243 E N 0.210 120.410 120.200 0.001 0.000 2.150 243 E HA -0.134 4.208 4.350 -0.013 0.000 0.193 243 E C 2.237 178.838 176.600 0.001 0.000 0.985 243 E CA 0.959 57.359 56.400 -0.000 0.000 0.814 243 E CB -0.153 29.544 29.700 -0.004 0.000 0.752 243 E HN 0.667 nan 8.360 nan 0.000 0.466 244 Q N -0.656 119.142 119.800 -0.004 0.000 2.472 244 Q HA 0.011 4.344 4.340 -0.013 0.000 0.208 244 Q C 1.114 177.124 176.000 0.016 0.000 0.958 244 Q CA 0.506 56.313 55.803 0.006 0.000 0.932 244 Q CB 0.540 29.282 28.738 0.006 0.000 1.007 244 Q HN 0.428 nan 8.270 nan 0.000 0.508 245 G N -0.136 108.675 108.800 0.019 0.000 2.179 245 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.260 245 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.260 245 G C 0.841 175.767 174.900 0.042 0.000 0.977 245 G CA 0.374 45.492 45.100 0.029 0.000 0.641 245 G HN 0.271 nan 8.290 nan 0.000 0.533 246 V N 1.060 120.996 119.914 0.037 0.000 2.343 246 V HA -0.159 3.953 4.120 -0.013 0.000 0.247 246 V C 2.936 179.071 176.094 0.068 0.000 1.051 246 V CA 2.328 64.653 62.300 0.041 0.000 1.036 246 V CB -0.534 31.299 31.823 0.018 0.000 0.654 246 V HN 0.517 nan 8.190 nan 0.000 0.451 247 L N -0.279 120.999 121.223 0.092 0.000 2.083 247 L HA -0.170 4.162 4.340 -0.013 0.000 0.209 247 L C 2.370 179.377 176.870 0.227 0.000 1.083 247 L CA 1.574 56.526 54.840 0.187 0.000 0.752 247 L CB -0.857 41.337 42.059 0.225 0.000 0.899 247 L HN 0.354 nan 8.230 nan 0.000 0.433 248 D N 0.248 120.731 120.400 0.139 0.000 2.117 248 D HA -0.176 4.456 4.640 -0.013 0.000 0.198 248 D C 2.183 178.563 176.300 0.132 0.000 0.982 248 D CA 0.939 55.006 54.000 0.113 0.000 0.828 248 D CB -0.126 40.709 40.800 0.058 0.000 0.967 248 D HN 0.227 nan 8.370 nan 0.000 0.464 249 K N 1.598 122.065 120.400 0.113 0.000 2.063 249 K HA -0.136 4.177 4.320 -0.013 0.000 0.208 249 K C 2.237 178.932 176.600 0.158 0.000 1.048 249 K CA 0.780 57.129 56.287 0.105 0.000 0.928 249 K CB -0.521 32.020 32.500 0.069 0.000 0.713 249 K HN 0.202 nan 8.250 nan 0.000 0.442 250 L N 0.765 122.109 121.223 0.203 0.000 2.093 250 L HA -0.141 4.191 4.340 -0.013 0.000 0.208 250 L C 2.782 180.037 176.870 0.642 0.000 1.085 250 L CA 1.259 56.290 54.840 0.319 0.000 0.755 250 L CB -0.439 41.653 42.059 0.054 0.000 0.904 250 L HN 0.186 nan 8.230 nan 0.000 0.435 251 K N 0.966 121.719 120.400 0.589 0.000 2.009 251 K HA -0.233 4.079 4.320 -0.013 0.000 0.210 251 K C 1.848 178.733 176.600 0.475 0.000 1.049 251 K CA 1.880 58.450 56.287 0.471 0.000 0.929 251 K CB -0.297 32.262 32.500 0.098 0.000 0.714 251 K HN 0.090 nan 8.250 nan 0.000 0.440 252 N N 0.636 119.519 118.700 0.305 0.000 2.037 252 N HA -0.244 4.489 4.740 -0.013 0.000 0.196 252 N C 1.564 177.241 175.510 0.279 0.000 1.034 252 N CA 2.039 55.257 53.050 0.281 0.000 0.861 252 N CB -0.171 38.411 38.487 0.158 0.000 1.039 252 N HN 0.286 nan 8.380 nan 0.000 0.427 253 K N -1.060 119.436 120.400 0.161 0.000 2.059 253 K HA -0.177 4.135 4.320 -0.013 0.000 0.212 253 K C 1.395 177.874 176.600 -0.202 0.000 1.050 253 K CA 1.940 58.158 56.287 -0.114 0.000 0.927 253 K CB -0.298 32.015 32.500 -0.312 0.000 0.714 253 K HN 0.381 nan 8.250 nan 0.000 0.447 254 W N -1.351 120.150 121.300 0.334 0.000 3.114 254 W HA 0.128 4.778 4.660 -0.017 0.000 0.279 254 W C 1.632 178.219 176.519 0.113 0.000 1.277 254 W CA -0.867 56.583 57.345 0.175 0.000 1.630 254 W CB 0.220 29.731 29.460 0.084 0.000 1.087 254 W HN 0.178 nan 8.180 nan 0.000 0.637 255 W N -1.691 119.819 121.300 0.349 0.000 3.695 255 W HA -0.015 4.643 4.660 -0.004 0.000 0.238 255 W C 2.213 178.872 176.519 0.234 0.000 1.486 255 W CA 0.180 57.728 57.345 0.339 0.000 2.366 255 W CB -1.593 28.030 29.460 0.270 0.000 1.392 255 W HN -0.306 nan 8.180 nan 0.000 0.556 256 Y N 2.425 122.949 120.300 0.373 0.000 2.069 256 Y HA -0.333 4.208 4.550 -0.015 0.000 0.278 256 Y C 2.050 178.023 175.900 0.122 0.000 1.175 256 Y CA 2.610 60.829 58.100 0.198 0.000 1.134 256 Y CB -0.807 37.741 38.460 0.146 0.000 0.965 256 Y HN -0.047 nan 8.280 nan 0.000 0.498 257 D N -0.118 120.365 120.400 0.138 0.000 2.182 257 D HA -0.147 4.486 4.640 -0.013 0.000 0.201 257 D C 1.798 178.043 176.300 -0.091 0.000 0.986 257 D CA 1.231 55.222 54.000 -0.015 0.000 0.847 257 D CB -0.152 40.668 40.800 0.032 0.000 0.942 257 D HN 0.336 nan 8.370 nan 0.000 0.467 258 K N 0.571 120.961 120.400 -0.017 0.000 2.459 258 K HA 0.090 4.403 4.320 -0.013 0.000 0.193 258 K C 0.947 177.497 176.600 -0.083 0.000 1.030 258 K CA -0.068 56.217 56.287 -0.004 0.000 1.026 258 K CB 0.033 32.633 32.500 0.166 0.000 0.809 258 K HN 0.027 nan 8.250 nan 0.000 0.504 259 G N 2.702 111.411 108.800 -0.151 0.000 2.272 259 G HA2 -0.074 3.878 3.960 -0.013 0.000 0.247 259 G HA3 -0.074 3.878 3.960 -0.013 0.000 0.247 259 G C 0.327 175.131 174.900 -0.160 0.000 1.272 259 G CA -0.076 44.914 45.100 -0.182 0.000 0.921 259 G HN 0.373 nan 8.290 nan 0.000 0.495 260 E N 0.589 120.710 120.200 -0.133 0.000 2.876 260 E HA 0.131 4.473 4.350 -0.013 0.000 0.208 260 E C 0.266 176.820 176.600 -0.077 0.000 0.981 260 E CA -0.390 55.951 56.400 -0.098 0.000 1.174 260 E CB -0.010 29.640 29.700 -0.083 0.000 1.047 260 E HN 0.300 nan 8.360 nan 0.000 0.477 261 c N 1.122 119.677 118.600 -0.075 0.000 2.760 261 c HA 0.626 5.189 4.570 -0.013 0.000 0.293 261 c C 1.255 175.324 174.090 -0.034 0.000 1.383 261 c CA 0.159 56.459 56.329 -0.048 0.000 1.771 261 c CB -0.748 41.736 42.510 -0.042 0.000 2.353 261 c HN 0.822 nan 8.230 nan 0.000 0.578 262 G N 1.334 110.108 108.800 -0.044 0.000 2.508 262 G HA2 0.251 4.203 3.960 -0.013 0.000 0.220 262 G HA3 0.251 4.203 3.960 -0.013 0.000 0.220 262 G C -0.124 174.761 174.900 -0.025 0.000 1.287 262 G CA -0.108 44.975 45.100 -0.029 0.000 0.916 262 G HN 0.873 nan 8.290 nan 0.000 0.574 263 A N 0.000 122.825 122.820 0.009 0.000 2.254 263 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 263 A CA 0.000 52.066 52.037 0.049 0.000 0.836 263 A CB 0.000 19.038 19.000 0.064 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486