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 2vou_1_C DATA FIRST_RESID 2 DATA SEQUENCE SPTTDRIAVV GGSISGLTAA LMLRDAGVDV DVYERSPQPL SGFGTGIVVQ DATA SEQUENCE PELVHYLLEQ GVELDSISVP SSSMEYVDAL TGERVGSVPA DWRFTSYDSI DATA SEQUENCE YGGLYELFGP ERYHTSKCLV GLSQDSETVQ MRFSDGTKAE ANWVIGADGG DATA SEQUENCE ASVVRKRLLG IEPTYAGYVT WRGVLQPGEV ADDVWNYFND KFTYGLLDDG DATA SEQUENCE HLIAYPIPGR ENAESPRLNF QWYWNVAEGP DLDELMTDVR GIRLPTSVHN DATA SEQUENCE NSLNPHNLRQ FHSKGESLFK PFRDLVLNAS SPFVTVVADA TVDRMVHGRV DATA SEQUENCE LLIGDAAVTP RPHAAAGGAK ASDDARTLAE VFTKNHDLRG SLQSWETRQL DATA SEQUENCE QQGHAYLNKV KKMASRLQHG GSFEPGNPAF AFGLPKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.049 0.000 1.055 2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 P HA 0.119 nan 4.420 nan 0.000 0.270 3 P C 0.331 177.669 177.300 0.064 0.000 1.223 3 P CA 0.226 63.361 63.100 0.057 0.000 0.785 3 P CB 0.317 32.048 31.700 0.051 0.000 0.923 4 T N 0.213 114.817 114.554 0.084 0.000 2.932 4 T HA 0.118 4.469 4.350 0.000 0.000 0.312 4 T C 1.322 176.066 174.700 0.073 0.000 1.071 4 T CA 0.473 62.631 62.100 0.096 0.000 1.128 4 T CB -0.236 68.722 68.868 0.151 0.000 0.984 4 T HN 0.562 nan 8.240 nan 0.000 0.549 5 T N 0.576 115.176 114.554 0.077 0.000 3.086 5 T HA 0.206 4.556 4.350 0.000 0.000 0.250 5 T C 0.180 174.921 174.700 0.069 0.000 1.074 5 T CA -0.493 61.644 62.100 0.061 0.000 0.988 5 T CB -0.068 68.831 68.868 0.052 0.000 0.988 5 T HN 0.516 nan 8.240 nan 0.000 0.530 6 D N 2.219 122.681 120.400 0.104 0.000 2.400 6 D HA 0.204 4.844 4.640 0.000 0.000 0.238 6 D C 0.223 176.572 176.300 0.082 0.000 1.157 6 D CA -0.136 53.940 54.000 0.127 0.000 0.889 6 D CB 0.572 41.542 40.800 0.283 0.000 1.199 6 D HN 0.205 nan 8.370 nan 0.000 0.436 7 R N 1.333 121.876 120.500 0.072 0.000 2.340 7 R HA 0.457 4.797 4.340 0.000 0.000 0.300 7 R C -0.655 175.681 176.300 0.061 0.000 1.069 7 R CA -0.333 55.800 56.100 0.054 0.000 0.984 7 R CB 0.314 30.643 30.300 0.048 0.000 1.003 7 R HN 0.442 nan 8.270 nan 0.000 0.459 8 I N 2.749 123.333 120.570 0.024 0.000 2.569 8 I HA 0.444 4.614 4.170 0.000 0.000 0.296 8 I C -0.547 175.612 176.117 0.070 0.000 1.028 8 I CA -0.954 60.345 61.300 -0.002 0.000 1.082 8 I CB 2.199 40.075 38.000 -0.206 0.000 1.264 8 I HN 0.647 nan 8.210 nan 0.000 0.429 9 A N 5.640 128.532 122.820 0.120 0.000 2.343 9 A HA 0.779 5.099 4.320 0.000 0.000 0.316 9 A C -0.936 176.761 177.584 0.188 0.000 1.104 9 A CA -0.522 51.657 52.037 0.236 0.000 0.768 9 A CB 1.485 20.672 19.000 0.311 0.000 1.213 9 A HN 0.417 nan 8.150 nan 0.000 0.456 10 V N 3.282 123.311 119.914 0.192 0.000 2.347 10 V HA 0.286 4.406 4.120 0.000 0.000 0.280 10 V C -0.099 176.122 176.094 0.211 0.000 1.021 10 V CA -0.515 61.865 62.300 0.133 0.000 0.847 10 V CB 1.333 33.171 31.823 0.025 0.000 0.990 10 V HN 0.622 nan 8.190 nan 0.000 0.444 11 V N 4.705 124.734 119.914 0.193 0.000 2.408 11 V HA 0.784 4.904 4.120 0.000 0.000 0.267 11 V C 0.719 176.891 176.094 0.131 0.000 1.047 11 V CA 0.588 63.008 62.300 0.201 0.000 0.937 11 V CB 0.626 32.546 31.823 0.161 0.000 0.999 11 V HN 1.270 nan 8.190 nan 0.000 0.472 12 G N 3.760 112.626 108.800 0.110 0.000 3.355 12 G HA2 0.191 4.151 3.960 0.000 0.000 0.686 12 G HA3 0.191 4.151 3.960 0.000 0.000 0.686 12 G C 0.004 174.942 174.900 0.064 0.000 1.097 12 G CA -0.502 44.646 45.100 0.081 0.000 0.881 12 G HN 1.302 nan 8.290 nan 0.000 0.550 13 G N 0.577 109.423 108.800 0.077 0.000 4.912 13 G HA2 0.654 4.614 3.960 0.000 0.000 0.307 13 G HA3 0.654 4.614 3.960 0.000 0.000 0.307 13 G C 0.463 175.619 174.900 0.427 0.000 1.381 13 G CA 1.248 46.456 45.100 0.181 0.000 1.057 13 G HN 1.257 nan 8.290 nan 0.000 0.593 14 S N -0.428 115.454 115.700 0.303 0.000 3.124 14 S HA 0.454 4.924 4.470 0.000 0.000 0.234 14 S C 1.836 176.574 174.600 0.229 0.000 1.045 14 S CA -0.615 57.803 58.200 0.364 0.000 1.200 14 S CB 0.344 63.719 63.200 0.292 0.000 1.186 14 S HN 0.085 nan 8.310 nan 0.000 0.617 15 I N 1.494 122.155 120.570 0.153 0.000 2.142 15 I HA -0.145 4.025 4.170 0.000 0.000 0.240 15 I C 2.665 178.810 176.117 0.046 0.000 1.078 15 I CA 1.226 62.563 61.300 0.063 0.000 1.343 15 I CB -0.617 37.400 38.000 0.028 0.000 1.046 15 I HN 0.432 nan 8.210 nan 0.000 0.405 16 S N 0.796 116.537 115.700 0.068 0.000 2.365 16 S HA -0.204 4.266 4.470 0.000 0.000 0.221 16 S C 2.128 176.742 174.600 0.022 0.000 1.037 16 S CA 1.761 59.995 58.200 0.056 0.000 1.060 16 S CB -1.057 62.193 63.200 0.082 0.000 0.974 16 S HN 0.653 nan 8.310 nan 0.000 0.427 17 G N 1.777 110.598 108.800 0.035 0.000 2.440 17 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 17 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 17 G C 1.312 176.149 174.900 -0.104 0.000 1.154 17 G CA 0.590 45.686 45.100 -0.006 0.000 0.767 17 G HN 0.311 nan 8.290 nan 0.000 0.552 18 L N 0.744 121.915 121.223 -0.086 0.000 2.005 18 L HA -0.065 4.275 4.340 0.000 0.000 0.207 18 L C 3.159 179.860 176.870 -0.282 0.000 1.072 18 L CA 2.094 56.805 54.840 -0.215 0.000 0.744 18 L CB -1.549 40.451 42.059 -0.097 0.000 0.895 18 L HN 0.231 nan 8.230 nan 0.000 0.433 19 T N 0.435 114.869 114.554 -0.200 0.000 2.665 19 T HA -0.223 4.127 4.350 0.000 0.000 0.268 19 T C 1.959 176.503 174.700 -0.260 0.000 1.035 19 T CA 1.591 63.534 62.100 -0.263 0.000 1.151 19 T CB -0.270 68.526 68.868 -0.119 0.000 0.862 19 T HN 0.448 nan 8.240 nan 0.000 0.438 20 A N 1.450 124.174 122.820 -0.159 0.000 1.877 20 A HA 0.149 4.470 4.320 0.000 0.000 0.216 20 A C 2.683 180.170 177.584 -0.162 0.000 1.186 20 A CA 1.954 53.920 52.037 -0.118 0.000 0.620 20 A CB -1.219 17.744 19.000 -0.061 0.000 0.822 20 A HN 0.524 nan 8.150 nan 0.000 0.443 21 A N -0.439 122.232 122.820 -0.249 0.000 1.877 21 A HA -0.027 4.293 4.320 0.000 0.000 0.216 21 A C 2.199 179.665 177.584 -0.196 0.000 1.186 21 A CA 1.498 53.359 52.037 -0.294 0.000 0.620 21 A CB -0.656 17.945 19.000 -0.666 0.000 0.822 21 A HN 0.460 nan 8.150 nan 0.000 0.443 22 L N -1.234 119.821 121.223 -0.281 0.000 2.012 22 L HA -0.226 4.114 4.340 0.000 0.000 0.210 22 L C 2.890 179.700 176.870 -0.101 0.000 1.073 22 L CA 1.784 56.532 54.840 -0.153 0.000 0.748 22 L CB -0.364 41.446 42.059 -0.414 0.000 0.891 22 L HN 0.422 nan 8.230 nan 0.000 0.431 23 M N -1.173 118.314 119.600 -0.187 0.000 2.254 23 M HA -0.160 4.320 4.480 0.000 0.000 0.265 23 M C 2.207 178.517 176.300 0.017 0.000 1.066 23 M CA 1.379 56.658 55.300 -0.035 0.000 1.123 23 M CB -0.108 32.471 32.600 -0.034 0.000 1.388 23 M HN 0.246 nan 8.290 nan 0.000 0.425 24 L N -0.652 120.563 121.223 -0.012 0.000 2.027 24 L HA -0.191 4.149 4.340 0.000 0.000 0.206 24 L C 2.674 179.566 176.870 0.036 0.000 1.074 24 L CA 1.257 56.100 54.840 0.005 0.000 0.745 24 L CB -0.593 41.444 42.059 -0.036 0.000 0.898 24 L HN 0.285 nan 8.230 nan 0.000 0.433 25 R N 0.202 120.741 120.500 0.065 0.000 2.081 25 R HA -0.187 4.153 4.340 0.000 0.000 0.235 25 R C 1.817 178.164 176.300 0.078 0.000 1.131 25 R CA 1.788 57.944 56.100 0.093 0.000 0.960 25 R CB -0.141 30.258 30.300 0.165 0.000 0.856 25 R HN 0.303 nan 8.270 nan 0.000 0.436 26 D N 0.038 120.494 120.400 0.092 0.000 2.182 26 D HA -0.143 4.497 4.640 0.000 0.000 0.201 26 D C 1.155 177.497 176.300 0.070 0.000 0.986 26 D CA 1.487 55.544 54.000 0.096 0.000 0.847 26 D CB -0.012 40.874 40.800 0.144 0.000 0.942 26 D HN 0.388 nan 8.370 nan 0.000 0.467 27 A N -0.793 122.065 122.820 0.063 0.000 2.345 27 A HA 0.484 4.804 4.320 0.000 0.000 0.225 27 A C 1.628 179.238 177.584 0.043 0.000 1.243 27 A CA 0.762 52.830 52.037 0.052 0.000 0.875 27 A CB -0.044 18.988 19.000 0.054 0.000 0.929 27 A HN 0.198 nan 8.150 nan 0.000 0.502 28 G N -1.049 107.776 108.800 0.042 0.000 2.136 28 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 28 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 28 G C 0.133 175.053 174.900 0.033 0.000 0.989 28 G CA 0.147 45.268 45.100 0.035 0.000 0.682 28 G HN 0.779 nan 8.290 nan 0.000 0.522 29 V N 0.574 120.506 119.914 0.030 0.000 2.583 29 V HA 0.384 4.504 4.120 0.000 0.000 0.287 29 V C 0.675 176.781 176.094 0.021 0.000 1.051 29 V CA -0.236 62.073 62.300 0.015 0.000 1.010 29 V CB 1.644 33.458 31.823 -0.015 0.000 0.988 29 V HN 0.361 nan 8.190 nan 0.000 0.478 30 D N 3.604 124.016 120.400 0.021 0.000 2.342 30 D HA 0.323 4.963 4.640 0.000 0.000 0.260 30 D C -0.630 175.693 176.300 0.038 0.000 1.278 30 D CA 0.515 54.537 54.000 0.036 0.000 0.910 30 D CB 0.962 41.785 40.800 0.039 0.000 1.079 30 D HN 0.356 nan 8.370 nan 0.000 0.496 31 V N 4.188 124.142 119.914 0.067 0.000 2.789 31 V HA 0.449 4.570 4.120 0.000 0.000 0.311 31 V C -1.349 174.829 176.094 0.140 0.000 1.073 31 V CA -0.701 61.648 62.300 0.080 0.000 0.921 31 V CB 2.234 34.084 31.823 0.045 0.000 1.009 31 V HN 0.517 nan 8.190 nan 0.000 0.426 32 D N 3.669 124.147 120.400 0.130 0.000 2.457 32 D HA 0.558 5.198 4.640 0.000 0.000 0.240 32 D C -1.118 175.168 176.300 -0.024 0.000 1.041 32 D CA -0.179 53.873 54.000 0.088 0.000 0.861 32 D CB 2.612 43.428 40.800 0.026 0.000 1.394 32 D HN 0.370 nan 8.370 nan 0.000 0.473 33 V N 2.077 121.935 119.914 -0.093 0.000 2.459 33 V HA 0.312 4.432 4.120 0.000 0.000 0.295 33 V C -1.051 174.809 176.094 -0.389 0.000 1.029 33 V CA -0.636 61.563 62.300 -0.169 0.000 0.874 33 V CB 1.083 32.816 31.823 -0.150 0.000 0.985 33 V HN 0.412 nan 8.190 nan 0.000 0.438 34 Y N 2.530 122.823 120.300 -0.012 0.000 2.345 34 Y HA 0.624 5.174 4.550 0.000 0.000 0.331 34 Y C 0.069 175.901 175.900 -0.113 0.000 0.959 34 Y CA -0.668 57.390 58.100 -0.071 0.000 1.204 34 Y CB 1.612 40.073 38.460 0.002 0.000 1.135 34 Y HN 0.655 nan 8.280 nan 0.000 0.477 35 E N 2.709 122.837 120.200 -0.120 0.000 2.187 35 E HA 0.344 4.694 4.350 0.000 0.000 0.268 35 E C 0.680 177.258 176.600 -0.036 0.000 0.896 35 E CA -0.979 55.349 56.400 -0.120 0.000 0.766 35 E CB 0.984 30.481 29.700 -0.338 0.000 1.142 35 E HN 0.665 nan 8.360 nan 0.000 0.408 36 R N 2.478 122.988 120.500 0.017 0.000 2.115 36 R HA 0.061 4.401 4.340 0.000 0.000 0.230 36 R C 0.732 177.040 176.300 0.012 0.000 1.111 36 R CA 0.877 56.994 56.100 0.028 0.000 0.976 36 R CB -0.274 30.051 30.300 0.042 0.000 0.870 36 R HN 0.299 nan 8.270 nan 0.000 0.445 37 S N 1.356 117.063 115.700 0.011 0.000 2.549 37 S HA 0.148 4.618 4.470 0.000 0.000 0.283 37 S C -1.648 172.965 174.600 0.022 0.000 1.320 37 S CA -1.595 56.612 58.200 0.011 0.000 1.058 37 S CB 1.075 64.282 63.200 0.012 0.000 0.882 37 S HN 0.157 nan 8.310 nan 0.000 0.498 38 P HA 0.034 nan 4.420 nan 0.000 0.229 38 P C -0.038 177.283 177.300 0.034 0.000 1.160 38 P CA 0.817 63.929 63.100 0.020 0.000 0.777 38 P CB 0.026 31.732 31.700 0.010 0.000 0.814 39 Q N -1.598 118.222 119.800 0.033 0.000 2.553 39 Q HA 0.519 4.859 4.340 0.000 0.000 0.293 39 Q C -3.342 172.678 176.000 0.034 0.000 1.038 39 Q CA -2.902 52.922 55.803 0.035 0.000 0.777 39 Q CB -0.159 28.585 28.738 0.011 0.000 1.487 39 Q HN -0.192 nan 8.270 nan 0.000 0.426 40 P HA 0.163 nan 4.420 nan 0.000 0.268 40 P C -0.399 176.866 177.300 -0.060 0.000 1.208 40 P CA -0.157 62.887 63.100 -0.094 0.000 0.777 40 P CB 0.391 31.806 31.700 -0.475 0.000 0.875 41 L N 0.828 121.935 121.223 -0.192 0.000 2.456 41 L HA 0.346 4.687 4.340 0.000 0.000 0.257 41 L C 0.790 177.482 176.870 -0.296 0.000 1.162 41 L CA 0.438 55.029 54.840 -0.415 0.000 0.808 41 L CB 0.516 42.086 42.059 -0.814 0.000 1.136 41 L HN 0.304 nan 8.230 nan 0.000 0.466 42 S N -0.580 115.024 115.700 -0.161 0.000 2.557 42 S HA 0.629 5.099 4.470 0.000 0.000 0.291 42 S C -0.103 174.486 174.600 -0.019 0.000 1.116 42 S CA -0.647 57.544 58.200 -0.016 0.000 0.992 42 S CB 1.621 64.826 63.200 0.007 0.000 1.028 42 S HN 0.747 nan 8.310 nan 0.000 0.484 43 G N 1.076 109.900 108.800 0.040 0.000 2.572 43 G HA2 0.465 4.425 3.960 0.000 0.000 0.261 43 G HA3 0.465 4.425 3.960 0.000 0.000 0.261 43 G C -0.474 174.571 174.900 0.242 0.000 1.197 43 G CA -0.247 44.813 45.100 -0.066 0.000 0.870 43 G HN 0.619 nan 8.290 nan 0.000 0.548 44 F N 0.846 120.711 119.950 -0.143 0.000 2.798 44 F HA 0.347 4.874 4.527 0.000 0.000 0.291 44 F C 1.729 177.521 175.800 -0.013 0.000 1.174 44 F CA -0.283 57.630 58.000 -0.145 0.000 1.392 44 F CB 0.296 39.067 39.000 -0.382 0.000 0.966 44 F HN 0.794 nan 8.300 nan 0.000 0.509 45 G N -0.322 108.543 108.800 0.108 0.000 2.284 45 G HA2 -0.314 3.647 3.960 0.000 0.000 0.230 45 G HA3 -0.314 3.647 3.960 0.000 0.000 0.230 45 G C 0.674 175.644 174.900 0.115 0.000 1.021 45 G CA 0.164 45.318 45.100 0.090 0.000 0.619 45 G HN 0.553 nan 8.290 nan 0.000 0.510 46 T N 0.412 115.055 114.554 0.148 0.000 2.937 46 T HA 0.505 4.855 4.350 0.000 0.000 0.316 46 T C 1.043 175.813 174.700 0.116 0.000 1.079 46 T CA 0.763 62.916 62.100 0.089 0.000 1.131 46 T CB 1.540 70.466 68.868 0.096 0.000 1.000 46 T HN 1.614 nan 8.240 nan 0.000 0.549 47 G N 1.016 109.848 108.800 0.053 0.000 2.502 47 G HA2 0.647 4.607 3.960 0.000 0.000 0.305 47 G HA3 0.647 4.607 3.960 0.000 0.000 0.305 47 G C -0.844 174.253 174.900 0.329 0.000 1.190 47 G CA -1.115 44.091 45.100 0.176 0.000 0.933 47 G HN 0.898 nan 8.290 nan 0.000 0.503 48 I N 0.007 120.823 120.570 0.411 0.000 2.644 48 I HA 0.152 4.322 4.170 0.000 0.000 0.291 48 I C -0.542 175.741 176.117 0.276 0.000 1.180 48 I CA -0.823 60.657 61.300 0.300 0.000 1.040 48 I CB 2.612 40.749 38.000 0.228 0.000 1.255 48 I HN 0.144 nan 8.210 nan 0.000 0.422 49 V N 6.418 126.391 119.914 0.098 0.000 2.508 49 V HA 0.117 4.237 4.120 0.000 0.000 0.281 49 V C 0.297 176.420 176.094 0.048 0.000 1.041 49 V CA -0.354 61.959 62.300 0.020 0.000 1.016 49 V CB 1.574 33.173 31.823 -0.372 0.000 0.984 49 V HN 0.457 nan 8.190 nan 0.000 0.478 50 V N 6.397 126.363 119.914 0.087 0.000 2.555 50 V HA 0.278 4.398 4.120 0.000 0.000 0.286 50 V C 0.004 176.199 176.094 0.168 0.000 1.044 50 V CA -0.056 62.310 62.300 0.109 0.000 1.026 50 V CB 1.231 33.105 31.823 0.085 0.000 0.981 50 V HN 0.945 nan 8.190 nan 0.000 0.480 51 Q N 6.623 126.510 119.800 0.146 0.000 2.377 51 Q HA 0.421 4.761 4.340 0.000 0.000 0.271 51 Q C -1.962 174.112 176.000 0.124 0.000 1.077 51 Q CA -2.025 53.880 55.803 0.170 0.000 0.820 51 Q CB 1.561 30.388 28.738 0.148 0.000 1.347 51 Q HN 0.371 nan 8.270 nan 0.000 0.444 52 P HA -0.239 nan 4.420 nan 0.000 0.217 52 P C 0.534 177.908 177.300 0.123 0.000 1.158 52 P CA 1.682 64.844 63.100 0.104 0.000 0.887 52 P CB 0.467 32.215 31.700 0.081 0.000 0.792 53 E N -1.157 119.097 120.200 0.090 0.000 2.153 53 E HA -0.143 4.207 4.350 0.000 0.000 0.194 53 E C 1.884 178.549 176.600 0.109 0.000 0.988 53 E CA 0.641 57.086 56.400 0.076 0.000 0.811 53 E CB -1.039 28.678 29.700 0.028 0.000 0.746 53 E HN 0.162 nan 8.360 nan 0.000 0.466 54 L N 0.225 121.507 121.223 0.097 0.000 2.056 54 L HA -0.091 4.249 4.340 0.000 0.000 0.207 54 L C 1.902 178.840 176.870 0.114 0.000 1.078 54 L CA 1.320 56.215 54.840 0.091 0.000 0.749 54 L CB -0.049 42.058 42.059 0.079 0.000 0.901 54 L HN 0.186 nan 8.230 nan 0.000 0.433 55 V N -4.285 115.702 119.914 0.121 0.000 3.647 55 V HA 0.008 4.128 4.120 0.000 0.000 0.279 55 V C 2.321 178.485 176.094 0.115 0.000 1.314 55 V CA 0.578 62.942 62.300 0.106 0.000 1.125 55 V CB -1.132 30.736 31.823 0.075 0.000 0.907 55 V HN 0.559 nan 8.190 nan 0.000 0.434 56 H N 0.427 119.541 119.070 0.074 0.000 2.319 56 H HA -0.268 4.288 4.556 0.000 0.000 0.297 56 H C 2.053 177.425 175.328 0.074 0.000 1.097 56 H CA 2.808 58.896 56.048 0.066 0.000 1.285 56 H CB -0.090 29.716 29.762 0.074 0.000 1.368 56 H HN 0.583 nan 8.280 nan 0.000 0.495 57 Y N 1.151 121.458 120.300 0.012 0.000 2.163 57 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 57 Y C 2.735 178.584 175.900 -0.085 0.000 1.136 57 Y CA 1.576 59.648 58.100 -0.046 0.000 1.147 57 Y CB -0.571 37.910 38.460 0.035 0.000 0.987 57 Y HN 0.103 nan 8.280 nan 0.000 0.509 58 L N -0.398 120.809 121.223 -0.026 0.000 2.042 58 L HA -0.287 4.053 4.340 0.000 0.000 0.210 58 L C 2.463 179.229 176.870 -0.173 0.000 1.076 58 L CA 1.266 56.051 54.840 -0.092 0.000 0.749 58 L CB -0.726 41.343 42.059 0.016 0.000 0.893 58 L HN 0.298 nan 8.230 nan 0.000 0.432 59 L N -0.773 120.354 121.223 -0.159 0.000 2.046 59 L HA -0.169 4.171 4.340 0.000 0.000 0.208 59 L C 2.650 179.383 176.870 -0.230 0.000 1.077 59 L CA 1.020 55.766 54.840 -0.158 0.000 0.747 59 L CB -0.687 41.300 42.059 -0.120 0.000 0.896 59 L HN 0.311 nan 8.230 nan 0.000 0.432 60 E N 0.161 120.145 120.200 -0.360 0.000 2.267 60 E HA -0.195 4.155 4.350 0.000 0.000 0.197 60 E C 1.768 178.171 176.600 -0.328 0.000 0.998 60 E CA 0.916 57.095 56.400 -0.369 0.000 0.830 60 E CB -0.036 29.382 29.700 -0.471 0.000 0.751 60 E HN 0.528 nan 8.360 nan 0.000 0.491 61 Q N -0.983 118.600 119.800 -0.362 0.000 2.280 61 Q HA 0.194 4.535 4.340 0.000 0.000 0.201 61 Q C 1.128 177.032 176.000 -0.161 0.000 0.890 61 Q CA 0.518 56.153 55.803 -0.279 0.000 0.947 61 Q CB 1.140 29.679 28.738 -0.333 0.000 1.081 61 Q HN 0.356 nan 8.270 nan 0.000 0.502 62 G N 0.036 108.753 108.800 -0.139 0.000 2.194 62 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 62 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 62 G C 0.274 175.132 174.900 -0.069 0.000 0.987 62 G CA 0.076 45.122 45.100 -0.090 0.000 0.635 62 G HN 0.235 nan 8.290 nan 0.000 0.520 63 V N 1.505 121.375 119.914 -0.073 0.000 2.540 63 V HA 0.316 4.436 4.120 0.000 0.000 0.297 63 V C 0.952 177.028 176.094 -0.031 0.000 1.024 63 V CA 0.306 62.580 62.300 -0.043 0.000 1.105 63 V CB 1.291 33.094 31.823 -0.034 0.000 0.938 63 V HN 0.408 nan 8.190 nan 0.000 0.482 64 E N 3.109 123.300 120.200 -0.016 0.000 2.324 64 E HA 0.108 4.458 4.350 0.000 0.000 0.271 64 E C 0.519 177.122 176.600 0.006 0.000 1.028 64 E CA -0.175 56.222 56.400 -0.006 0.000 0.890 64 E CB 1.130 30.831 29.700 0.001 0.000 1.004 64 E HN 0.530 nan 8.360 nan 0.000 0.431 65 L N 4.270 125.498 121.223 0.007 0.000 2.017 65 L HA -0.177 4.163 4.340 0.000 0.000 0.208 65 L C 0.926 177.816 176.870 0.033 0.000 1.073 65 L CA 1.916 56.768 54.840 0.020 0.000 0.745 65 L CB -0.324 41.744 42.059 0.015 0.000 0.894 65 L HN 0.584 nan 8.230 nan 0.000 0.432 66 D N -1.107 119.311 120.400 0.030 0.000 2.311 66 D HA -0.160 4.480 4.640 0.000 0.000 0.212 66 D C 2.294 178.624 176.300 0.051 0.000 0.972 66 D CA 1.242 55.267 54.000 0.041 0.000 0.887 66 D CB -0.303 40.518 40.800 0.035 0.000 0.915 66 D HN 0.584 nan 8.370 nan 0.000 0.497 67 S N 0.158 115.884 115.700 0.044 0.000 2.478 67 S HA -0.017 4.453 4.470 0.000 0.000 0.222 67 S C 1.694 176.330 174.600 0.060 0.000 1.008 67 S CA -0.094 58.135 58.200 0.047 0.000 0.928 67 S CB -0.362 62.858 63.200 0.033 0.000 0.781 67 S HN 0.478 nan 8.310 nan 0.000 0.518 68 I N 0.028 120.637 120.570 0.065 0.000 4.009 68 I HA 0.472 4.642 4.170 0.000 0.000 0.331 68 I C -0.113 176.067 176.117 0.104 0.000 1.462 68 I CA -0.621 60.727 61.300 0.080 0.000 1.117 68 I CB 0.604 38.645 38.000 0.068 0.000 1.091 68 I HN 0.299 nan 8.210 nan 0.000 0.410 69 S N -0.250 115.514 115.700 0.106 0.000 2.570 69 S HA 0.727 5.197 4.470 0.000 0.000 0.270 69 S C -1.123 173.562 174.600 0.142 0.000 1.149 69 S CA -0.686 57.594 58.200 0.133 0.000 0.837 69 S CB 2.552 65.812 63.200 0.100 0.000 1.124 69 S HN 0.031 nan 8.310 nan 0.000 0.465 70 V N 2.597 122.629 119.914 0.195 0.000 2.715 70 V HA 0.792 4.912 4.120 0.000 0.000 0.310 70 V C -2.409 173.810 176.094 0.208 0.000 1.054 70 V CA -2.114 60.315 62.300 0.214 0.000 0.928 70 V CB 2.130 34.113 31.823 0.267 0.000 1.007 70 V HN 0.968 nan 8.190 nan 0.000 0.437 71 P HA 0.509 nan 4.420 nan 0.000 0.284 71 P C -1.390 176.044 177.300 0.224 0.000 1.292 71 P CA -0.392 62.784 63.100 0.127 0.000 0.800 71 P CB 1.617 33.374 31.700 0.095 0.000 1.188 72 S N -2.432 113.377 115.700 0.182 0.000 2.570 72 S HA 0.493 4.963 4.470 0.000 0.000 0.270 72 S C 0.224 174.938 174.600 0.190 0.000 1.149 72 S CA -0.464 57.908 58.200 0.288 0.000 0.837 72 S CB 1.159 64.677 63.200 0.529 0.000 1.124 72 S HN 0.263 nan 8.310 nan 0.000 0.465 73 S N 0.837 116.654 115.700 0.194 0.000 2.564 73 S HA 0.429 4.899 4.470 0.000 0.000 0.231 73 S C 0.621 175.312 174.600 0.152 0.000 1.067 73 S CA 0.422 58.703 58.200 0.136 0.000 0.908 73 S CB 0.183 63.449 63.200 0.109 0.000 0.809 73 S HN 1.207 nan 8.310 nan 0.000 0.491 74 S N 0.387 116.210 115.700 0.205 0.000 2.651 74 S HA 0.737 5.207 4.470 0.000 0.000 0.279 74 S C -1.050 173.727 174.600 0.295 0.000 1.148 74 S CA -0.847 57.481 58.200 0.213 0.000 0.837 74 S CB 1.671 64.963 63.200 0.155 0.000 1.138 74 S HN 0.191 nan 8.310 nan 0.000 0.478 75 M N 1.926 121.698 119.600 0.286 0.000 2.190 75 M HA 0.539 5.019 4.480 0.000 0.000 0.312 75 M C -1.455 174.951 176.300 0.177 0.000 0.990 75 M CA -0.211 55.258 55.300 0.281 0.000 0.927 75 M CB 1.452 34.227 32.600 0.292 0.000 1.571 75 M HN 0.733 nan 8.290 nan 0.000 0.427 76 E N 3.983 124.247 120.200 0.108 0.000 2.191 76 E HA 0.353 4.703 4.350 0.000 0.000 0.274 76 E C -1.819 174.798 176.600 0.027 0.000 0.948 76 E CA -0.320 56.149 56.400 0.115 0.000 0.802 76 E CB 1.781 31.531 29.700 0.084 0.000 1.137 76 E HN 0.641 nan 8.360 nan 0.000 0.397 77 Y N 0.121 120.611 120.300 0.316 0.000 2.332 77 Y HA 0.387 4.937 4.550 0.000 0.000 0.326 77 Y C -0.268 175.780 175.900 0.248 0.000 0.978 77 Y CA -0.830 57.469 58.100 0.330 0.000 1.205 77 Y CB 1.704 40.318 38.460 0.257 0.000 1.131 77 Y HN 0.094 nan 8.280 nan 0.000 0.462 78 V N 2.512 122.654 119.914 0.380 0.000 2.656 78 V HA 0.204 4.324 4.120 0.000 0.000 0.307 78 V C -0.580 175.616 176.094 0.170 0.000 1.051 78 V CA -1.091 61.387 62.300 0.297 0.000 0.893 78 V CB 2.176 34.279 31.823 0.467 0.000 0.999 78 V HN 0.654 nan 8.190 nan 0.000 0.426 79 D N 3.432 123.881 120.400 0.082 0.000 2.363 79 D HA 0.174 4.814 4.640 0.000 0.000 0.263 79 D C 0.951 177.217 176.300 -0.057 0.000 1.258 79 D CA 0.353 54.351 54.000 -0.003 0.000 0.907 79 D CB 1.792 42.573 40.800 -0.031 0.000 1.107 79 D HN 0.695 nan 8.370 nan 0.000 0.495 80 A N 4.015 126.739 122.820 -0.159 0.000 2.239 80 A HA -0.065 4.255 4.320 0.000 0.000 0.209 80 A C 1.722 179.229 177.584 -0.128 0.000 1.171 80 A CA 0.342 52.167 52.037 -0.354 0.000 0.768 80 A CB -0.067 18.519 19.000 -0.691 0.000 0.790 80 A HN 0.577 nan 8.150 nan 0.000 0.478 81 L N -0.986 120.196 121.223 -0.068 0.000 2.269 81 L HA 0.048 4.388 4.340 0.000 0.000 0.200 81 L C 2.643 179.510 176.870 -0.006 0.000 1.069 81 L CA 2.383 57.214 54.840 -0.016 0.000 0.804 81 L CB -0.203 41.842 42.059 -0.024 0.000 0.987 81 L HN 0.468 nan 8.230 nan 0.000 0.468 82 T N -4.985 109.506 114.554 -0.104 0.000 3.037 82 T HA 0.300 4.650 4.350 0.000 0.000 0.252 82 T C 1.497 175.853 174.700 -0.572 0.000 1.073 82 T CA 0.517 62.500 62.100 -0.195 0.000 1.091 82 T CB 0.365 69.153 68.868 -0.133 0.000 0.935 82 T HN 0.428 nan 8.240 nan 0.000 0.488 83 G N 1.257 109.597 108.800 -0.766 0.000 2.199 83 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 83 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 83 G C -0.125 174.476 174.900 -0.498 0.000 0.982 83 G CA 0.193 44.467 45.100 -1.376 0.000 0.632 83 G HN 0.765 nan 8.290 nan 0.000 0.529 84 E N 0.930 120.966 120.200 -0.273 0.000 2.558 84 E HA 0.133 4.483 4.350 0.000 0.000 0.255 84 E C 0.525 177.121 176.600 -0.006 0.000 0.968 84 E CA -0.244 56.094 56.400 -0.103 0.000 0.939 84 E CB 0.217 29.878 29.700 -0.065 0.000 0.921 84 E HN 0.283 nan 8.360 nan 0.000 0.477 85 R N 4.173 124.694 120.500 0.036 0.000 2.210 85 R HA 0.109 4.450 4.340 0.000 0.000 0.338 85 R C 0.401 176.760 176.300 0.098 0.000 1.062 85 R CA -0.172 55.987 56.100 0.099 0.000 0.902 85 R CB 0.802 31.163 30.300 0.101 0.000 1.050 85 R HN 0.419 nan 8.270 nan 0.000 0.461 86 V N 2.701 122.696 119.914 0.136 0.000 3.506 86 V HA 0.195 4.315 4.120 0.000 0.000 0.263 86 V C 0.867 177.026 176.094 0.108 0.000 1.203 86 V CA 1.054 63.419 62.300 0.108 0.000 1.133 86 V CB 0.678 32.566 31.823 0.109 0.000 0.802 86 V HN 0.930 nan 8.190 nan 0.000 0.459 87 G N -1.473 107.448 108.800 0.201 0.000 2.489 87 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 87 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 87 G C -1.437 173.685 174.900 0.369 0.000 1.487 87 G CA 0.052 45.272 45.100 0.199 0.000 0.795 87 G HN -0.038 nan 8.290 nan 0.000 0.513 88 S N -0.979 114.898 115.700 0.295 0.000 2.584 88 S HA 0.647 5.117 4.470 0.000 0.000 0.280 88 S C -1.514 173.223 174.600 0.227 0.000 1.162 88 S CA -0.427 57.938 58.200 0.275 0.000 0.951 88 S CB 1.616 64.916 63.200 0.166 0.000 1.108 88 S HN 1.231 nan 8.310 nan 0.000 0.464 89 V N 6.197 126.268 119.914 0.262 0.000 2.733 89 V HA 0.555 4.675 4.120 0.000 0.000 0.306 89 V C -2.472 173.729 176.094 0.178 0.000 1.084 89 V CA -1.893 60.529 62.300 0.204 0.000 0.905 89 V CB 2.576 34.544 31.823 0.243 0.000 1.010 89 V HN 0.724 nan 8.190 nan 0.000 0.424 90 P HA 0.523 nan 4.420 nan 0.000 0.268 90 P C -0.792 176.564 177.300 0.093 0.000 1.205 90 P CA 0.200 63.359 63.100 0.097 0.000 0.771 90 P CB 0.873 32.606 31.700 0.056 0.000 0.858 91 A N 2.315 125.189 122.820 0.090 0.000 2.599 91 A HA 0.612 4.932 4.320 0.000 0.000 0.290 91 A C -1.186 176.385 177.584 -0.023 0.000 1.101 91 A CA -0.518 51.538 52.037 0.031 0.000 0.674 91 A CB 1.174 20.317 19.000 0.239 0.000 1.277 91 A HN 0.511 nan 8.150 nan 0.000 0.419 92 D N -1.326 118.943 120.400 -0.219 0.000 2.692 92 D HA 0.152 4.792 4.640 0.000 0.000 0.290 92 D C -0.746 175.417 176.300 -0.228 0.000 1.455 92 D CA -0.264 53.635 54.000 -0.169 0.000 0.796 92 D CB -0.868 39.831 40.800 -0.168 0.000 1.131 92 D HN 0.499 nan 8.370 nan 0.000 0.467 93 W N 1.836 123.072 121.300 -0.107 0.000 2.314 93 W HA 0.162 4.822 4.660 0.000 0.000 0.339 93 W C 1.129 177.248 176.519 -0.667 0.000 1.293 93 W CA -0.217 56.935 57.345 -0.322 0.000 1.288 93 W CB 0.626 29.924 29.460 -0.270 0.000 1.186 93 W HN -0.341 nan 8.180 nan 0.000 0.566 94 R N 2.436 122.723 120.500 -0.355 0.000 2.604 94 R HA 0.584 4.924 4.340 0.000 0.000 0.287 94 R C -1.268 174.714 176.300 -0.531 0.000 0.970 94 R CA -1.090 54.770 56.100 -0.400 0.000 0.946 94 R CB 1.254 31.492 30.300 -0.103 0.000 1.127 94 R HN 0.232 nan 8.270 nan 0.000 0.473 95 F N -0.292 119.777 119.950 0.199 0.000 2.520 95 F HA 0.439 4.966 4.527 0.000 0.000 0.322 95 F C 0.801 176.725 175.800 0.206 0.000 1.103 95 F CA -0.660 57.464 58.000 0.207 0.000 0.926 95 F CB 2.119 41.316 39.000 0.328 0.000 1.154 95 F HN 0.363 nan 8.300 nan 0.000 0.453 96 T N 0.326 115.100 114.554 0.368 0.000 2.676 96 T HA 0.766 5.116 4.350 0.000 0.000 0.269 96 T C -0.799 174.064 174.700 0.272 0.000 0.952 96 T CA -0.457 61.800 62.100 0.263 0.000 1.040 96 T CB 1.335 70.311 68.868 0.181 0.000 1.352 96 T HN 0.742 nan 8.240 nan 0.000 0.554 97 S N -0.404 115.426 115.700 0.217 0.000 2.570 97 S HA 0.413 4.883 4.470 0.000 0.000 0.286 97 S C 0.418 175.160 174.600 0.236 0.000 1.099 97 S CA -0.689 57.648 58.200 0.228 0.000 0.913 97 S CB 1.120 64.439 63.200 0.199 0.000 1.085 97 S HN 0.779 nan 8.310 nan 0.000 0.480 98 Y N 1.665 122.054 120.300 0.148 0.000 2.114 98 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 98 Y C 1.646 177.651 175.900 0.175 0.000 1.165 98 Y CA 2.471 60.661 58.100 0.149 0.000 1.148 98 Y CB -0.360 38.175 38.460 0.124 0.000 0.972 98 Y HN 0.779 nan 8.280 nan 0.000 0.504 99 D N -0.627 120.021 120.400 0.412 0.000 2.149 99 D HA -0.177 4.463 4.640 0.000 0.000 0.198 99 D C 2.359 178.790 176.300 0.219 0.000 0.990 99 D CA 1.668 55.862 54.000 0.323 0.000 0.839 99 D CB -0.310 40.632 40.800 0.235 0.000 0.948 99 D HN 0.331 nan 8.370 nan 0.000 0.460 100 S N -0.053 115.748 115.700 0.167 0.000 2.368 100 S HA -0.089 4.381 4.470 0.000 0.000 0.225 100 S C 1.937 176.590 174.600 0.088 0.000 1.030 100 S CA 0.455 58.729 58.200 0.123 0.000 0.999 100 S CB 0.086 63.359 63.200 0.121 0.000 0.844 100 S HN 0.206 nan 8.310 nan 0.000 0.459 101 I N 0.336 120.942 120.570 0.059 0.000 2.193 101 I HA -0.092 4.078 4.170 0.000 0.000 0.240 101 I C 2.141 178.254 176.117 -0.006 0.000 1.084 101 I CA 1.281 62.588 61.300 0.011 0.000 1.365 101 I CB -1.495 36.488 38.000 -0.029 0.000 1.064 101 I HN 0.304 nan 8.210 nan 0.000 0.410 102 Y N 2.267 122.462 120.300 -0.176 0.000 2.128 102 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 102 Y C 2.556 178.481 175.900 0.042 0.000 1.154 102 Y CA 2.013 60.047 58.100 -0.109 0.000 1.149 102 Y CB -0.813 37.572 38.460 -0.124 0.000 0.976 102 Y HN 0.139 nan 8.280 nan 0.000 0.505 103 G N -0.554 108.307 108.800 0.102 0.000 2.440 103 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 103 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 103 G C 1.883 176.772 174.900 -0.019 0.000 1.154 103 G CA 0.877 46.012 45.100 0.058 0.000 0.767 103 G HN 0.655 nan 8.290 nan 0.000 0.552 104 G N 0.887 109.685 108.800 -0.003 0.000 2.459 104 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 104 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 104 G C 1.828 176.711 174.900 -0.027 0.000 1.183 104 G CA 0.879 45.977 45.100 -0.002 0.000 0.776 104 G HN 0.422 nan 8.290 nan 0.000 0.552 105 L N -1.127 120.062 121.223 -0.056 0.000 2.027 105 L HA -0.047 4.293 4.340 0.000 0.000 0.206 105 L C 2.616 179.409 176.870 -0.128 0.000 1.074 105 L CA 1.356 56.160 54.840 -0.061 0.000 0.745 105 L CB -0.579 41.429 42.059 -0.086 0.000 0.898 105 L HN 0.293 nan 8.230 nan 0.000 0.433 106 Y N 1.184 121.230 120.300 -0.424 0.000 2.181 106 Y HA -0.319 4.231 4.550 0.000 0.000 0.288 106 Y C 2.621 178.378 175.900 -0.239 0.000 1.146 106 Y CA 1.970 59.787 58.100 -0.471 0.000 1.164 106 Y CB -0.251 37.675 38.460 -0.890 0.000 0.982 106 Y HN 0.277 nan 8.280 nan 0.000 0.515 107 E N 0.127 120.153 120.200 -0.290 0.000 2.097 107 E HA -0.249 4.101 4.350 0.000 0.000 0.196 107 E C 2.021 178.471 176.600 -0.250 0.000 1.000 107 E CA 2.123 58.365 56.400 -0.263 0.000 0.804 107 E CB -0.529 29.113 29.700 -0.096 0.000 0.740 107 E HN 0.621 nan 8.360 nan 0.000 0.454 108 L N -0.384 120.757 121.223 -0.137 0.000 2.141 108 L HA -0.079 4.261 4.340 0.000 0.000 0.209 108 L C 2.348 179.194 176.870 -0.041 0.000 1.094 108 L CA 0.731 55.542 54.840 -0.048 0.000 0.763 108 L CB -0.328 41.780 42.059 0.082 0.000 0.908 108 L HN 0.243 nan 8.230 nan 0.000 0.437 109 F N 0.564 120.350 119.950 -0.272 0.000 2.187 109 F HA 0.215 4.742 4.527 0.000 0.000 0.295 109 F C 1.421 177.032 175.800 -0.316 0.000 1.091 109 F CA 0.834 58.685 58.000 -0.248 0.000 1.308 109 F CB -0.277 38.603 39.000 -0.199 0.000 1.030 109 F HN 0.082 nan 8.300 nan 0.000 0.487 110 G N 0.038 108.454 108.800 -0.639 0.000 2.712 110 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 110 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 110 G C -2.194 172.363 174.900 -0.572 0.000 1.321 110 G CA -0.392 44.322 45.100 -0.643 0.000 0.813 110 G HN 0.173 nan 8.290 nan 0.000 0.599 111 P HA 0.060 nan 4.420 nan 0.000 0.236 111 P C 1.173 178.403 177.300 -0.117 0.000 1.177 111 P CA 1.085 64.152 63.100 -0.055 0.000 0.773 111 P CB 0.289 32.010 31.700 0.035 0.000 0.878 112 E N 0.587 120.643 120.200 -0.241 0.000 2.051 112 E HA -0.108 4.242 4.350 0.000 0.000 0.192 112 E C 1.516 177.935 176.600 -0.302 0.000 0.991 112 E CA 1.090 57.353 56.400 -0.228 0.000 0.799 112 E CB -0.161 29.409 29.700 -0.217 0.000 0.748 112 E HN 0.238 nan 8.360 nan 0.000 0.449 113 R N -0.617 119.664 120.500 -0.366 0.000 2.586 113 R HA 0.129 4.469 4.340 0.000 0.000 0.336 113 R C -0.715 175.491 176.300 -0.155 0.000 1.060 113 R CA -0.252 55.649 56.100 -0.333 0.000 1.079 113 R CB 0.496 30.738 30.300 -0.096 0.000 1.317 113 R HN 0.096 nan 8.270 nan 0.000 0.568 114 Y N 1.719 121.893 120.300 -0.210 0.000 2.504 114 Y HA 0.192 4.742 4.550 0.000 0.000 0.339 114 Y C -0.387 175.396 175.900 -0.194 0.000 0.974 114 Y CA -0.743 57.377 58.100 0.033 0.000 1.232 114 Y CB 0.320 38.980 38.460 0.332 0.000 1.108 114 Y HN 0.096 nan 8.280 nan 0.000 0.509 115 H N 4.963 123.904 119.070 -0.215 0.000 2.741 115 H HA 0.178 4.734 4.556 0.000 0.000 0.282 115 H C 0.362 175.576 175.328 -0.191 0.000 1.122 115 H CA -0.233 55.700 56.048 -0.191 0.000 1.293 115 H CB 0.491 30.063 29.762 -0.316 0.000 1.415 115 H HN 0.653 nan 8.280 nan 0.000 0.472 116 T N -0.413 114.155 114.554 0.023 0.000 2.828 116 T HA 0.094 4.444 4.350 0.000 0.000 0.290 116 T C 0.977 175.676 174.700 -0.002 0.000 1.019 116 T CA -0.570 61.540 62.100 0.016 0.000 1.031 116 T CB 0.854 69.776 68.868 0.089 0.000 1.001 116 T HN 0.570 nan 8.240 nan 0.000 0.531 117 S N 0.053 115.748 115.700 -0.007 0.000 3.445 117 S HA -0.126 4.344 4.470 0.000 0.000 0.319 117 S C -0.117 174.446 174.600 -0.063 0.000 1.209 117 S CA 0.677 58.868 58.200 -0.016 0.000 0.934 117 S CB -1.222 61.976 63.200 -0.003 0.000 0.999 117 S HN 0.776 nan 8.310 nan 0.000 0.582 118 K N 1.190 121.522 120.400 -0.114 0.000 2.414 118 K HA 0.431 4.751 4.320 0.000 0.000 0.251 118 K C -0.358 176.234 176.600 -0.012 0.000 1.037 118 K CA -0.278 55.828 56.287 -0.302 0.000 0.980 118 K CB 1.010 33.125 32.500 -0.642 0.000 1.280 118 K HN 0.347 nan 8.250 nan 0.000 0.451 119 C N 5.332 124.735 119.300 0.171 0.000 2.239 119 C HA 0.357 4.817 4.460 0.000 0.000 0.323 119 C C 0.386 175.600 174.990 0.372 0.000 1.205 119 C CA -1.112 58.043 59.018 0.228 0.000 1.584 119 C CB -1.008 26.801 27.740 0.116 0.000 2.201 119 C HN 0.817 nan 8.230 nan 0.000 0.475 120 L N 6.012 127.442 121.223 0.346 0.000 2.540 120 L HA 0.219 4.559 4.340 0.000 0.000 0.276 120 L C 0.723 177.587 176.870 -0.010 0.000 1.212 120 L CA 0.841 55.716 54.840 0.058 0.000 0.893 120 L CB 1.269 43.325 42.059 -0.004 0.000 1.138 120 L HN 0.641 nan 8.230 nan 0.000 0.491 121 V N 3.598 123.451 119.914 -0.101 0.000 3.380 121 V HA 0.577 4.697 4.120 0.000 0.000 0.277 121 V C 0.353 176.389 176.094 -0.097 0.000 1.590 121 V CA 0.582 62.844 62.300 -0.063 0.000 1.019 121 V CB 0.569 32.378 31.823 -0.024 0.000 0.828 121 V HN 0.883 nan 8.190 nan 0.000 0.427 122 G N 0.542 109.245 108.800 -0.162 0.000 2.718 122 G HA2 0.645 4.605 3.960 0.000 0.000 0.295 122 G HA3 0.645 4.605 3.960 0.000 0.000 0.295 122 G C -2.462 172.324 174.900 -0.191 0.000 1.421 122 G CA -0.497 44.512 45.100 -0.152 0.000 0.902 122 G HN 0.239 nan 8.290 nan 0.000 0.501 123 L N 1.131 122.269 121.223 -0.141 0.000 2.482 123 L HA 0.849 5.189 4.340 0.000 0.000 0.263 123 L C -0.241 176.568 176.870 -0.103 0.000 0.957 123 L CA -0.393 54.365 54.840 -0.136 0.000 0.836 123 L CB 2.284 44.278 42.059 -0.109 0.000 1.324 123 L HN 1.097 nan 8.230 nan 0.000 0.406 124 S N 2.864 118.502 115.700 -0.103 0.000 2.570 124 S HA 0.894 5.364 4.470 0.000 0.000 0.270 124 S C -1.661 172.892 174.600 -0.078 0.000 1.149 124 S CA -0.818 57.335 58.200 -0.078 0.000 0.837 124 S CB 2.040 65.196 63.200 -0.074 0.000 1.124 124 S HN 0.732 nan 8.310 nan 0.000 0.465 125 Q N 0.426 120.187 119.800 -0.064 0.000 2.377 125 Q HA 0.698 5.038 4.340 0.000 0.000 0.279 125 Q C -1.701 174.259 176.000 -0.066 0.000 1.049 125 Q CA -0.906 54.854 55.803 -0.073 0.000 0.825 125 Q CB 1.659 30.357 28.738 -0.067 0.000 1.401 125 Q HN 0.670 nan 8.270 nan 0.000 0.404 126 D N 0.710 121.062 120.400 -0.080 0.000 2.607 126 D HA 0.233 4.873 4.640 0.000 0.000 0.253 126 D C 0.641 176.889 176.300 -0.087 0.000 1.171 126 D CA -0.116 53.842 54.000 -0.069 0.000 1.084 126 D CB 0.052 40.815 40.800 -0.061 0.000 1.203 126 D HN 0.499 nan 8.370 nan 0.000 0.629 127 S N -1.645 114.009 115.700 -0.077 0.000 2.562 127 S HA 0.034 4.504 4.470 0.000 0.000 0.221 127 S C 0.808 175.334 174.600 -0.125 0.000 0.975 127 S CA 0.140 58.288 58.200 -0.086 0.000 0.918 127 S CB -0.227 62.941 63.200 -0.053 0.000 0.772 127 S HN 0.400 nan 8.310 nan 0.000 0.531 128 E N 1.765 121.887 120.200 -0.131 0.000 2.279 128 E HA 0.165 4.515 4.350 0.000 0.000 0.199 128 E C 0.987 177.460 176.600 -0.211 0.000 0.893 128 E CA 1.182 57.492 56.400 -0.150 0.000 0.978 128 E CB -0.297 29.345 29.700 -0.097 0.000 0.964 128 E HN 0.663 nan 8.360 nan 0.000 0.486 129 T N -1.194 113.256 114.554 -0.173 0.000 2.916 129 T HA 0.682 5.033 4.350 0.000 0.000 0.292 129 T C -0.090 174.514 174.700 -0.160 0.000 1.064 129 T CA -0.884 61.113 62.100 -0.171 0.000 1.011 129 T CB 2.037 70.838 68.868 -0.113 0.000 1.152 129 T HN -0.172 nan 8.240 nan 0.000 0.510 130 V N 1.360 121.187 119.914 -0.145 0.000 2.581 130 V HA 0.526 4.646 4.120 0.000 0.000 0.303 130 V C -0.221 175.805 176.094 -0.114 0.000 1.041 130 V CA -0.884 61.346 62.300 -0.117 0.000 0.907 130 V CB 1.638 33.404 31.823 -0.095 0.000 0.994 130 V HN 0.923 nan 8.190 nan 0.000 0.442 131 Q N 3.277 123.003 119.800 -0.123 0.000 2.322 131 Q HA 0.646 4.986 4.340 0.000 0.000 0.265 131 Q C -1.278 174.597 176.000 -0.208 0.000 0.985 131 Q CA -0.455 55.261 55.803 -0.145 0.000 0.849 131 Q CB 2.013 30.679 28.738 -0.121 0.000 1.274 131 Q HN 0.693 nan 8.270 nan 0.000 0.449 132 M N 2.628 122.048 119.600 -0.299 0.000 2.364 132 M HA 0.497 4.977 4.480 0.000 0.000 0.334 132 M C -0.649 175.242 176.300 -0.682 0.000 1.107 132 M CA -0.309 54.674 55.300 -0.529 0.000 0.988 132 M CB 2.017 34.207 32.600 -0.682 0.000 1.673 132 M HN 0.241 nan 8.290 nan 0.000 0.441 133 R N 2.161 122.221 120.500 -0.734 0.000 2.561 133 R HA 0.646 4.986 4.340 0.000 0.000 0.297 133 R C -1.611 174.299 176.300 -0.650 0.000 0.969 133 R CA -0.443 55.321 56.100 -0.560 0.000 0.879 133 R CB 1.928 32.064 30.300 -0.273 0.000 1.178 133 R HN 0.518 nan 8.270 nan 0.000 0.445 134 F N -0.291 119.612 119.950 -0.079 0.000 2.497 134 F HA 0.168 4.695 4.527 0.000 0.000 0.331 134 F C 1.824 177.603 175.800 -0.035 0.000 1.060 134 F CA -0.601 57.365 58.000 -0.058 0.000 0.989 134 F CB 1.782 40.750 39.000 -0.053 0.000 1.245 134 F HN 0.547 nan 8.300 nan 0.000 0.486 135 S N -0.902 114.912 115.700 0.190 0.000 2.469 135 S HA -0.197 4.274 4.470 0.000 0.000 0.238 135 S C 1.069 175.717 174.600 0.080 0.000 0.998 135 S CA 1.281 59.538 58.200 0.094 0.000 0.957 135 S CB -0.618 62.626 63.200 0.073 0.000 0.764 135 S HN 0.757 nan 8.310 nan 0.000 0.514 136 D N 0.413 120.877 120.400 0.106 0.000 2.328 136 D HA 0.241 4.881 4.640 0.000 0.000 0.226 136 D C 1.367 177.708 176.300 0.067 0.000 1.066 136 D CA 0.536 54.577 54.000 0.069 0.000 0.861 136 D CB -0.594 40.237 40.800 0.052 0.000 0.912 136 D HN 0.558 nan 8.370 nan 0.000 0.521 137 G N 0.053 108.898 108.800 0.076 0.000 2.176 137 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 137 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 137 G C 0.514 175.451 174.900 0.062 0.000 0.979 137 G CA 0.570 45.699 45.100 0.049 0.000 0.641 137 G HN 0.804 nan 8.290 nan 0.000 0.530 138 T N -1.903 112.723 114.554 0.119 0.000 2.881 138 T HA 0.759 5.109 4.350 0.000 0.000 0.278 138 T C -0.067 174.737 174.700 0.174 0.000 0.982 138 T CA -0.106 62.076 62.100 0.137 0.000 0.989 138 T CB 2.506 71.454 68.868 0.135 0.000 1.058 138 T HN 0.274 nan 8.240 nan 0.000 0.529 139 K N -0.467 120.004 120.400 0.118 0.000 2.350 139 K HA 0.857 5.177 4.320 0.000 0.000 0.241 139 K C -0.881 175.774 176.600 0.091 0.000 0.994 139 K CA -0.561 55.741 56.287 0.024 0.000 0.839 139 K CB 2.229 34.711 32.500 -0.031 0.000 1.244 139 K HN 1.030 nan 8.250 nan 0.000 0.443 140 A N 0.943 123.751 122.820 -0.021 0.000 2.594 140 A HA 0.678 4.998 4.320 0.000 0.000 0.291 140 A C -1.555 175.978 177.584 -0.084 0.000 1.105 140 A CA -0.639 51.388 52.037 -0.017 0.000 0.694 140 A CB 1.377 20.352 19.000 -0.042 0.000 1.291 140 A HN 0.624 nan 8.150 nan 0.000 0.410 141 E N -0.737 119.445 120.200 -0.031 0.000 2.317 141 E HA 0.703 5.053 4.350 0.000 0.000 0.270 141 E C -0.742 175.854 176.600 -0.007 0.000 0.885 141 E CA -0.716 55.659 56.400 -0.041 0.000 0.760 141 E CB 2.474 32.156 29.700 -0.031 0.000 1.227 141 E HN 1.141 nan 8.360 nan 0.000 0.434 142 A N 1.771 124.573 122.820 -0.031 0.000 2.599 142 A HA 0.367 4.687 4.320 0.000 0.000 0.290 142 A C -0.611 176.921 177.584 -0.086 0.000 1.101 142 A CA -0.656 51.373 52.037 -0.013 0.000 0.674 142 A CB 1.053 20.078 19.000 0.043 0.000 1.277 142 A HN 0.721 nan 8.150 nan 0.000 0.419 143 N N -1.131 117.507 118.700 -0.103 0.000 2.376 143 N HA 0.121 4.861 4.740 0.000 0.000 0.177 143 N C -0.766 174.380 175.510 -0.606 0.000 1.024 143 N CA 1.014 53.868 53.050 -0.327 0.000 0.893 143 N CB 0.120 38.474 38.487 -0.223 0.000 0.980 143 N HN 0.634 nan 8.380 nan 0.000 0.439 144 W N -0.152 121.114 121.300 -0.056 0.000 3.129 144 W HA 0.579 5.239 4.660 0.000 0.000 0.333 144 W C -1.399 175.092 176.519 -0.047 0.000 1.141 144 W CA -0.709 56.608 57.345 -0.047 0.000 1.224 144 W CB 1.217 30.595 29.460 -0.136 0.000 1.393 144 W HN -0.447 nan 8.180 nan 0.000 0.499 145 V N 4.597 124.647 119.914 0.227 0.000 2.407 145 V HA 0.399 4.519 4.120 0.000 0.000 0.291 145 V C -0.188 176.005 176.094 0.164 0.000 1.018 145 V CA -0.896 61.491 62.300 0.145 0.000 0.842 145 V CB 1.347 33.215 31.823 0.075 0.000 0.996 145 V HN 0.422 nan 8.190 nan 0.000 0.426 146 I N 4.315 124.964 120.570 0.132 0.000 2.337 146 I HA 0.341 4.511 4.170 0.000 0.000 0.291 146 I C 1.168 177.358 176.117 0.121 0.000 1.046 146 I CA 0.054 61.428 61.300 0.124 0.000 1.324 146 I CB 1.170 39.218 38.000 0.080 0.000 1.409 146 I HN 0.727 nan 8.210 nan 0.000 0.494 147 G N 5.168 114.048 108.800 0.133 0.000 2.519 147 G HA2 0.421 4.381 3.960 0.000 0.000 0.306 147 G HA3 0.421 4.381 3.960 0.000 0.000 0.306 147 G C 0.381 175.350 174.900 0.116 0.000 0.965 147 G CA -0.249 44.919 45.100 0.115 0.000 1.291 147 G HN 0.816 nan 8.290 nan 0.000 0.450 148 A N 2.906 125.788 122.820 0.103 0.000 2.749 148 A HA 0.349 4.669 4.320 0.000 0.000 0.299 148 A C 0.955 178.595 177.584 0.093 0.000 1.105 148 A CA -0.217 51.879 52.037 0.099 0.000 0.987 148 A CB 0.296 19.347 19.000 0.085 0.000 1.180 148 A HN 0.556 nan 8.150 nan 0.000 0.528 149 D N -0.558 119.894 120.400 0.086 0.000 2.388 149 D HA 0.385 5.025 4.640 0.000 0.000 0.221 149 D C 0.863 177.202 176.300 0.064 0.000 1.133 149 D CA 0.535 54.581 54.000 0.076 0.000 0.831 149 D CB -0.221 40.621 40.800 0.070 0.000 0.962 149 D HN 0.889 nan 8.370 nan 0.000 0.502 150 G N -0.173 108.670 108.800 0.072 0.000 2.681 150 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 150 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 150 G C 0.941 175.872 174.900 0.051 0.000 1.353 150 G CA -0.060 45.080 45.100 0.066 0.000 0.872 150 G HN 0.462 nan 8.290 nan 0.000 0.557 151 G N -0.391 108.434 108.800 0.042 0.000 2.450 151 G HA2 0.299 4.259 3.960 0.000 0.000 0.220 151 G HA3 0.299 4.259 3.960 0.000 0.000 0.220 151 G C 1.481 176.393 174.900 0.020 0.000 1.130 151 G CA 2.346 47.465 45.100 0.032 0.000 0.760 151 G HN 2.057 nan 8.290 nan 0.000 0.557 152 A N 0.195 123.022 122.820 0.012 0.000 2.684 152 A HA 0.605 4.925 4.320 0.000 0.000 0.288 152 A C 1.024 178.614 177.584 0.010 0.000 1.337 152 A CA 0.269 52.308 52.037 0.004 0.000 0.946 152 A CB -0.296 18.698 19.000 -0.011 0.000 1.093 152 A HN 0.305 nan 8.150 nan 0.000 0.543 153 S N -0.257 115.455 115.700 0.021 0.000 2.784 153 S HA 0.043 4.513 4.470 0.000 0.000 0.322 153 S C 1.379 175.985 174.600 0.011 0.000 1.234 153 S CA 0.178 58.393 58.200 0.025 0.000 1.064 153 S CB 0.220 63.441 63.200 0.036 0.000 0.787 153 S HN 0.416 nan 8.310 nan 0.000 0.506 154 V N 6.644 126.564 119.914 0.010 0.000 2.488 154 V HA -0.101 4.019 4.120 0.000 0.000 0.246 154 V C 2.293 178.378 176.094 -0.015 0.000 1.046 154 V CA 1.614 63.911 62.300 -0.004 0.000 1.053 154 V CB -0.506 31.315 31.823 -0.003 0.000 0.679 154 V HN 0.856 nan 8.190 nan 0.000 0.458 155 V N 0.481 120.391 119.914 -0.005 0.000 2.252 155 V HA -0.352 3.769 4.120 0.000 0.000 0.249 155 V C 2.553 178.623 176.094 -0.039 0.000 1.056 155 V CA 2.727 65.017 62.300 -0.017 0.000 1.022 155 V CB -0.836 30.994 31.823 0.012 0.000 0.641 155 V HN 0.534 nan 8.190 nan 0.000 0.445 156 R N 0.341 120.826 120.500 -0.025 0.000 2.081 156 R HA -0.228 4.112 4.340 0.000 0.000 0.235 156 R C 2.442 178.713 176.300 -0.049 0.000 1.131 156 R CA 2.173 58.245 56.100 -0.046 0.000 0.960 156 R CB -0.315 29.982 30.300 -0.005 0.000 0.856 156 R HN 0.529 nan 8.270 nan 0.000 0.436 157 K N -0.082 120.301 120.400 -0.028 0.000 2.057 157 K HA -0.146 4.174 4.320 0.000 0.000 0.207 157 K C 2.089 178.667 176.600 -0.036 0.000 1.049 157 K CA 1.295 57.567 56.287 -0.026 0.000 0.931 157 K CB 0.044 32.533 32.500 -0.018 0.000 0.714 157 K HN 0.084 nan 8.250 nan 0.000 0.440 158 R N 0.487 120.960 120.500 -0.044 0.000 2.115 158 R HA -0.035 4.305 4.340 0.000 0.000 0.230 158 R C 2.263 178.528 176.300 -0.058 0.000 1.111 158 R CA 0.940 57.011 56.100 -0.049 0.000 0.976 158 R CB -0.438 29.829 30.300 -0.055 0.000 0.870 158 R HN 0.327 nan 8.270 nan 0.000 0.445 159 L N -0.389 120.783 121.223 -0.085 0.000 2.249 159 L HA 0.081 4.421 4.340 0.000 0.000 0.207 159 L C 1.729 178.539 176.870 -0.100 0.000 1.090 159 L CA 0.755 55.526 54.840 -0.115 0.000 0.802 159 L CB 0.092 42.013 42.059 -0.230 0.000 0.947 159 L HN 0.061 nan 8.230 nan 0.000 0.453 160 L N -2.083 119.088 121.223 -0.086 0.000 3.128 160 L HA 0.348 4.688 4.340 0.000 0.000 0.277 160 L C 1.273 178.133 176.870 -0.017 0.000 1.171 160 L CA 0.450 55.262 54.840 -0.047 0.000 1.008 160 L CB 0.566 42.593 42.059 -0.053 0.000 1.442 160 L HN 0.265 nan 8.230 nan 0.000 0.584 161 G N 1.882 110.669 108.800 -0.022 0.000 2.168 161 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 161 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 161 G C 0.135 175.033 174.900 -0.003 0.000 0.997 161 G CA 0.227 45.321 45.100 -0.011 0.000 0.708 161 G HN 0.301 nan 8.290 nan 0.000 0.520 162 I N 0.725 121.294 120.570 -0.002 0.000 2.331 162 I HA 0.473 4.643 4.170 0.000 0.000 0.292 162 I C 0.475 176.597 176.117 0.008 0.000 0.998 162 I CA -0.398 60.908 61.300 0.009 0.000 1.267 162 I CB 1.172 39.184 38.000 0.021 0.000 1.386 162 I HN 0.155 nan 8.210 nan 0.000 0.476 163 E N 6.496 126.703 120.200 0.011 0.000 2.393 163 E HA 0.506 4.856 4.350 0.000 0.000 0.265 163 E C -2.488 174.122 176.600 0.016 0.000 0.941 163 E CA -1.983 54.422 56.400 0.010 0.000 0.801 163 E CB 1.435 31.137 29.700 0.003 0.000 1.313 163 E HN 0.290 nan 8.360 nan 0.000 0.435 164 P HA 0.125 nan 4.420 nan 0.000 0.274 164 P C -0.951 176.364 177.300 0.026 0.000 1.231 164 P CA -0.204 62.908 63.100 0.019 0.000 0.790 164 P CB 0.561 32.268 31.700 0.012 0.000 0.951 165 T N 1.901 116.472 114.554 0.028 0.000 2.779 165 T HA 0.209 4.559 4.350 0.000 0.000 0.280 165 T C -0.592 174.141 174.700 0.056 0.000 0.987 165 T CA -0.187 61.940 62.100 0.045 0.000 0.966 165 T CB 0.045 68.931 68.868 0.030 0.000 0.933 165 T HN 0.199 nan 8.240 nan 0.000 0.442 166 Y N 2.794 123.067 120.300 -0.045 0.000 2.712 166 Y HA 0.284 4.834 4.550 0.000 0.000 0.333 166 Y C 0.968 176.830 175.900 -0.063 0.000 1.225 166 Y CA -0.464 57.595 58.100 -0.068 0.000 1.499 166 Y CB 0.404 38.833 38.460 -0.052 0.000 1.288 166 Y HN 0.716 nan 8.280 nan 0.000 0.575 167 A N 3.735 126.049 122.820 -0.843 0.000 2.308 167 A HA 0.406 4.726 4.320 0.000 0.000 0.217 167 A C 1.649 178.839 177.584 -0.656 0.000 1.216 167 A CA 0.557 52.218 52.037 -0.627 0.000 0.864 167 A CB -0.768 17.887 19.000 -0.575 0.000 0.902 167 A HN 1.725 nan 8.150 nan 0.000 0.499 168 G N -1.826 106.149 108.800 -1.375 0.000 2.195 168 G HA2 -0.227 3.733 3.960 0.000 0.000 0.224 168 G HA3 -0.227 3.733 3.960 0.000 0.000 0.224 168 G C 0.035 174.909 174.900 -0.044 0.000 0.990 168 G CA 0.422 45.255 45.100 -0.444 0.000 0.639 168 G HN 1.496 nan 8.290 nan 0.000 0.514 169 Y N -1.329 118.766 120.300 -0.341 0.000 2.625 169 Y HA 0.805 5.355 4.550 0.000 0.000 0.338 169 Y C -0.047 175.937 175.900 0.140 0.000 1.123 169 Y CA -1.155 56.984 58.100 0.066 0.000 1.046 169 Y CB 1.210 39.730 38.460 0.099 0.000 1.299 169 Y HN 0.885 nan 8.280 nan 0.000 0.464 170 V N -1.461 118.626 119.914 0.288 0.000 3.181 170 V HA 0.907 5.027 4.120 0.000 0.000 0.314 170 V C -0.881 175.205 176.094 -0.013 0.000 1.173 170 V CA -0.551 61.764 62.300 0.026 0.000 1.052 170 V CB 1.552 33.269 31.823 -0.176 0.000 1.123 170 V HN 1.079 nan 8.190 nan 0.000 0.454 171 T N 0.608 114.957 114.554 -0.341 0.000 2.879 171 T HA 0.557 4.907 4.350 0.000 0.000 0.290 171 T C -1.600 172.650 174.700 -0.750 0.000 0.993 171 T CA -0.192 61.573 62.100 -0.557 0.000 0.975 171 T CB 0.792 69.216 68.868 -0.740 0.000 0.981 171 T HN 0.697 nan 8.240 nan 0.000 0.439 172 W N 3.890 124.773 121.300 -0.695 0.000 2.316 172 W HA 0.660 5.320 4.660 0.000 0.000 0.321 172 W C 0.662 176.727 176.519 -0.756 0.000 1.203 172 W CA -0.729 56.151 57.345 -0.775 0.000 1.214 172 W CB 0.908 29.935 29.460 -0.722 0.000 1.169 172 W HN 0.424 nan 8.180 nan 0.000 0.561 173 R N 2.211 122.273 120.500 -0.729 0.000 2.502 173 R HA 0.689 5.030 4.340 0.000 0.000 0.300 173 R C -0.150 175.679 176.300 -0.785 0.000 0.984 173 R CA -0.755 54.823 56.100 -0.870 0.000 0.882 173 R CB 1.735 31.386 30.300 -1.082 0.000 1.180 173 R HN 0.629 nan 8.270 nan 0.000 0.444 174 G N 1.022 109.177 108.800 -1.074 0.000 2.612 174 G HA2 0.600 4.560 3.960 0.000 0.000 0.298 174 G HA3 0.600 4.560 3.960 0.000 0.000 0.298 174 G C -1.422 173.227 174.900 -0.419 0.000 1.336 174 G CA -0.524 44.132 45.100 -0.740 0.000 0.953 174 G HN 0.279 nan 8.290 nan 0.000 0.482 175 V N 1.063 120.950 119.914 -0.045 0.000 2.531 175 V HA 0.543 4.663 4.120 0.000 0.000 0.301 175 V C -0.562 175.611 176.094 0.131 0.000 1.034 175 V CA -0.625 61.690 62.300 0.024 0.000 0.865 175 V CB 1.402 33.243 31.823 0.030 0.000 0.995 175 V HN 0.606 nan 8.190 nan 0.000 0.424 176 L N 4.180 125.490 121.223 0.144 0.000 2.331 176 L HA 0.594 4.934 4.340 0.000 0.000 0.275 176 L C 0.098 177.154 176.870 0.311 0.000 1.022 176 L CA -0.029 54.938 54.840 0.210 0.000 0.812 176 L CB 1.726 43.909 42.059 0.207 0.000 1.257 176 L HN 0.618 nan 8.230 nan 0.000 0.435 177 Q N 2.520 122.497 119.800 0.295 0.000 2.257 177 Q HA 0.449 4.789 4.340 0.000 0.000 0.262 177 Q C -2.352 173.718 176.000 0.117 0.000 0.997 177 Q CA -2.065 53.885 55.803 0.245 0.000 0.873 177 Q CB 1.561 30.363 28.738 0.106 0.000 1.312 177 Q HN 0.291 nan 8.270 nan 0.000 0.450 178 P HA -0.085 nan 4.420 nan 0.000 0.262 178 P C 0.455 177.568 177.300 -0.311 0.000 1.182 178 P CA 1.309 63.991 63.100 -0.698 0.000 0.761 178 P CB 0.287 31.627 31.700 -0.601 0.000 0.795 179 G N 2.747 111.380 108.800 -0.279 0.000 2.232 179 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 179 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 179 G C 0.988 175.863 174.900 -0.041 0.000 0.996 179 G CA -0.027 44.993 45.100 -0.132 0.000 0.626 179 G HN 0.535 nan 8.290 nan 0.000 0.509 180 E N -0.042 120.165 120.200 0.013 0.000 2.274 180 E HA 0.240 4.590 4.350 0.000 0.000 0.194 180 E C 1.066 177.705 176.600 0.064 0.000 0.996 180 E CA 1.207 57.640 56.400 0.056 0.000 0.840 180 E CB 0.258 30.019 29.700 0.101 0.000 0.772 180 E HN 0.699 nan 8.360 nan 0.000 0.491 181 V N -1.837 118.137 119.914 0.100 0.000 3.141 181 V HA 0.663 4.783 4.120 0.000 0.000 0.312 181 V C -0.172 175.965 176.094 0.071 0.000 1.157 181 V CA -1.463 60.889 62.300 0.087 0.000 1.041 181 V CB 1.503 33.410 31.823 0.139 0.000 1.071 181 V HN -0.026 nan 8.190 nan 0.000 0.441 182 A N 0.182 123.024 122.820 0.037 0.000 2.462 182 A HA 0.305 4.625 4.320 0.000 0.000 0.243 182 A C 0.983 178.608 177.584 0.069 0.000 1.076 182 A CA 0.115 52.163 52.037 0.020 0.000 0.773 182 A CB -0.260 18.731 19.000 -0.015 0.000 1.010 182 A HN 0.968 nan 8.150 nan 0.000 0.493 183 D N 0.949 121.373 120.400 0.039 0.000 2.170 183 D HA -0.213 4.427 4.640 0.000 0.000 0.193 183 D C 1.579 177.956 176.300 0.127 0.000 1.004 183 D CA 2.122 56.163 54.000 0.067 0.000 0.860 183 D CB -0.056 40.751 40.800 0.013 0.000 0.931 183 D HN 0.812 nan 8.370 nan 0.000 0.448 184 D N 0.243 120.683 120.400 0.067 0.000 2.224 184 D HA -0.097 4.543 4.640 0.000 0.000 0.205 184 D C 2.015 178.341 176.300 0.044 0.000 0.965 184 D CA 0.490 54.521 54.000 0.052 0.000 0.852 184 D CB -0.439 40.363 40.800 0.004 0.000 0.947 184 D HN 0.150 nan 8.370 nan 0.000 0.494 185 V N 0.236 120.168 119.914 0.030 0.000 2.379 185 V HA -0.135 3.985 4.120 0.000 0.000 0.245 185 V C 2.302 178.500 176.094 0.174 0.000 1.044 185 V CA 1.257 63.557 62.300 0.000 0.000 1.036 185 V CB -0.803 31.008 31.823 -0.021 0.000 0.664 185 V HN 0.347 nan 8.190 nan 0.000 0.453 186 W N 1.600 122.935 121.300 0.058 0.000 2.333 186 W HA -0.220 4.440 4.660 0.000 0.000 0.316 186 W C 2.265 178.848 176.519 0.108 0.000 1.215 186 W CA 2.166 59.569 57.345 0.098 0.000 1.278 186 W CB -0.454 29.038 29.460 0.052 0.000 1.154 186 W HN 0.342 nan 8.180 nan 0.000 0.486 187 N N -0.178 118.701 118.700 0.299 0.000 2.309 187 N HA -0.210 4.530 4.740 0.000 0.000 0.182 187 N C 1.441 176.975 175.510 0.041 0.000 1.018 187 N CA 1.338 54.493 53.050 0.174 0.000 0.876 187 N CB -1.149 37.441 38.487 0.172 0.000 0.972 187 N HN 0.301 nan 8.380 nan 0.000 0.434 188 Y N 0.318 120.525 120.300 -0.155 0.000 2.207 188 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 188 Y C 1.309 176.921 175.900 -0.479 0.000 1.156 188 Y CA 1.599 59.480 58.100 -0.366 0.000 1.182 188 Y CB -0.194 37.914 38.460 -0.586 0.000 0.979 188 Y HN -0.103 nan 8.280 nan 0.000 0.521 189 F N -0.912 118.961 119.950 -0.128 0.000 2.731 189 F HA 0.162 4.689 4.527 0.000 0.000 0.298 189 F C 0.715 176.364 175.800 -0.252 0.000 1.106 189 F CA -0.224 57.625 58.000 -0.253 0.000 1.329 189 F CB -0.506 38.304 39.000 -0.316 0.000 1.100 189 F HN -0.122 nan 8.300 nan 0.000 0.592 190 N N 0.936 119.592 118.700 -0.072 0.000 2.530 190 N HA 0.064 4.804 4.740 0.000 0.000 0.273 190 N C 0.236 175.778 175.510 0.054 0.000 1.173 190 N CA 0.652 53.669 53.050 -0.055 0.000 0.967 190 N CB 0.399 38.883 38.487 -0.005 0.000 1.109 190 N HN 0.142 nan 8.380 nan 0.000 0.453 191 D N 0.094 120.568 120.400 0.124 0.000 3.041 191 D HA -0.191 4.449 4.640 0.000 0.000 0.220 191 D C -1.154 175.287 176.300 0.234 0.000 1.157 191 D CA 1.332 55.449 54.000 0.195 0.000 0.876 191 D CB -0.834 40.056 40.800 0.150 0.000 1.107 191 D HN 0.637 nan 8.370 nan 0.000 0.422 192 K N -0.548 119.992 120.400 0.235 0.000 2.536 192 K HA 0.514 4.834 4.320 0.000 0.000 0.269 192 K C -1.206 175.562 176.600 0.281 0.000 0.965 192 K CA -0.896 55.546 56.287 0.257 0.000 0.860 192 K CB 1.487 34.054 32.500 0.112 0.000 1.423 192 K HN 0.013 nan 8.250 nan 0.000 0.438 193 F N 1.171 121.253 119.950 0.220 0.000 2.427 193 F HA 0.392 4.919 4.527 0.000 0.000 0.346 193 F C -0.696 175.141 175.800 0.061 0.000 1.120 193 F CA -0.090 57.973 58.000 0.106 0.000 1.033 193 F CB 1.505 40.616 39.000 0.184 0.000 1.126 193 F HN 0.255 nan 8.300 nan 0.000 0.462 194 T N 5.788 120.247 114.554 -0.158 0.000 2.809 194 T HA 0.305 4.655 4.350 0.000 0.000 0.284 194 T C -1.211 173.532 174.700 0.071 0.000 0.992 194 T CA -0.257 61.900 62.100 0.095 0.000 0.957 194 T CB 0.417 69.441 68.868 0.261 0.000 0.942 194 T HN 0.352 nan 8.240 nan 0.000 0.439 195 Y N 1.399 121.864 120.300 0.276 0.000 2.336 195 Y HA 0.484 5.034 4.550 0.000 0.000 0.335 195 Y C 1.157 177.220 175.900 0.271 0.000 1.046 195 Y CA -0.433 57.849 58.100 0.303 0.000 1.198 195 Y CB 1.086 39.698 38.460 0.253 0.000 1.182 195 Y HN 0.785 nan 8.280 nan 0.000 0.502 196 G N 5.903 114.874 108.800 0.285 0.000 2.607 196 G HA2 0.504 4.464 3.960 0.000 0.000 0.332 196 G HA3 0.504 4.464 3.960 0.000 0.000 0.332 196 G C -0.805 174.050 174.900 -0.075 0.000 1.046 196 G CA -0.594 44.371 45.100 -0.225 0.000 1.099 196 G HN 0.552 nan 8.290 nan 0.000 0.451 197 L N 2.401 123.627 121.223 0.006 0.000 2.312 197 L HA 0.567 4.907 4.340 0.000 0.000 0.281 197 L C 0.072 176.929 176.870 -0.021 0.000 1.070 197 L CA -0.513 54.342 54.840 0.024 0.000 0.805 197 L CB 1.312 43.392 42.059 0.034 0.000 1.174 197 L HN 0.257 nan 8.230 nan 0.000 0.434 198 L N 1.143 122.371 121.223 0.009 0.000 2.257 198 L HA 0.427 4.767 4.340 0.000 0.000 0.257 198 L C 0.560 177.433 176.870 0.006 0.000 1.033 198 L CA -0.846 54.000 54.840 0.010 0.000 0.835 198 L CB 1.531 43.621 42.059 0.051 0.000 1.398 198 L HN 0.452 nan 8.230 nan 0.000 0.429 199 D N 0.597 121.003 120.400 0.009 0.000 2.178 199 D HA -0.135 4.505 4.640 0.000 0.000 0.201 199 D C 0.459 176.762 176.300 0.005 0.000 0.980 199 D CA 1.595 55.600 54.000 0.008 0.000 0.842 199 D CB 0.010 40.818 40.800 0.014 0.000 0.948 199 D HN 0.665 nan 8.370 nan 0.000 0.472 200 D N -1.263 119.143 120.400 0.009 0.000 2.740 200 D HA 0.392 5.032 4.640 0.000 0.000 0.301 200 D C 0.581 176.871 176.300 -0.017 0.000 1.408 200 D CA -0.654 53.335 54.000 -0.018 0.000 0.808 200 D CB 0.510 41.313 40.800 0.005 0.000 1.128 200 D HN 0.144 nan 8.370 nan 0.000 0.465 201 G N -0.228 108.591 108.800 0.031 0.000 2.337 201 G HA2 0.407 4.368 3.960 0.000 0.000 0.298 201 G HA3 0.407 4.368 3.960 0.000 0.000 0.298 201 G C -1.706 173.376 174.900 0.305 0.000 1.335 201 G CA -0.782 44.425 45.100 0.178 0.000 0.875 201 G HN 0.540 nan 8.290 nan 0.000 0.579 202 H N -1.566 117.678 119.070 0.289 0.000 2.990 202 H HA 0.803 5.359 4.556 0.000 0.000 0.336 202 H C -2.000 173.602 175.328 0.457 0.000 1.306 202 H CA -0.921 55.278 56.048 0.252 0.000 1.118 202 H CB 1.371 31.201 29.762 0.113 0.000 1.856 202 H HN 0.599 nan 8.280 nan 0.000 0.538 203 L N 1.509 122.847 121.223 0.192 0.000 2.341 203 L HA 0.529 4.870 4.340 0.000 0.000 0.267 203 L C -0.228 176.792 176.870 0.249 0.000 1.009 203 L CA -0.911 54.018 54.840 0.148 0.000 0.819 203 L CB 1.830 43.862 42.059 -0.046 0.000 1.323 203 L HN 0.669 nan 8.230 nan 0.000 0.425 204 I N -0.214 120.464 120.570 0.180 0.000 2.689 204 I HA 1.034 5.204 4.170 0.000 0.000 0.299 204 I C -0.664 175.350 176.117 -0.172 0.000 1.059 204 I CA -0.721 60.562 61.300 -0.027 0.000 1.055 204 I CB 2.256 40.291 38.000 0.058 0.000 1.243 204 I HN 0.557 nan 8.210 nan 0.000 0.425 205 A N 3.819 126.379 122.820 -0.433 0.000 2.549 205 A HA 0.928 5.248 4.320 0.000 0.000 0.297 205 A C -1.600 175.662 177.584 -0.535 0.000 1.061 205 A CA -0.588 51.156 52.037 -0.489 0.000 0.690 205 A CB 1.271 19.884 19.000 -0.645 0.000 1.287 205 A HN 1.454 nan 8.150 nan 0.000 0.402 206 Y N -0.682 119.254 120.300 -0.607 0.000 2.620 206 Y HA 0.751 5.301 4.550 0.000 0.000 0.331 206 Y C -3.320 172.292 175.900 -0.480 0.000 1.173 206 Y CA -2.402 55.299 58.100 -0.666 0.000 1.076 206 Y CB 1.081 38.831 38.460 -1.184 0.000 1.336 206 Y HN 0.466 nan 8.280 nan 0.000 0.459 207 P HA 0.438 nan 4.420 nan 0.000 0.278 207 P C -0.662 176.699 177.300 0.102 0.000 1.238 207 P CA 0.016 63.068 63.100 -0.081 0.000 0.794 207 P CB 1.971 33.704 31.700 0.055 0.000 0.955 208 I N -1.739 118.880 120.570 0.082 0.000 3.042 208 I HA 0.658 4.828 4.170 0.000 0.000 0.310 208 I C -2.924 173.301 176.117 0.180 0.000 1.117 208 I CA -3.739 57.669 61.300 0.181 0.000 1.003 208 I CB 1.875 39.937 38.000 0.102 0.000 1.228 208 I HN 0.005 nan 8.210 nan 0.000 0.443 209 P HA 0.136 nan 4.420 nan 0.000 0.270 209 P C 0.097 177.481 177.300 0.140 0.000 1.223 209 P CA 0.057 63.255 63.100 0.162 0.000 0.785 209 P CB 0.370 32.161 31.700 0.152 0.000 0.923 210 G N 1.152 110.029 108.800 0.128 0.000 2.562 210 G HA2 -0.116 3.844 3.960 0.000 0.000 0.233 210 G HA3 -0.116 3.844 3.960 0.000 0.000 0.233 210 G C 1.088 176.045 174.900 0.094 0.000 1.266 210 G CA -0.235 44.930 45.100 0.109 0.000 0.852 210 G HN 0.579 nan 8.290 nan 0.000 0.581 211 R N 0.113 120.660 120.500 0.079 0.000 2.154 211 R HA -0.132 4.209 4.340 0.000 0.000 0.248 211 R C 0.402 176.739 176.300 0.062 0.000 1.155 211 R CA 1.915 58.053 56.100 0.064 0.000 0.979 211 R CB 0.052 30.375 30.300 0.039 0.000 0.869 211 R HN 0.491 nan 8.270 nan 0.000 0.452 212 E N -1.693 118.542 120.200 0.059 0.000 2.308 212 E HA 0.210 4.561 4.350 0.000 0.000 0.275 212 E C -0.599 176.033 176.600 0.054 0.000 0.890 212 E CA -0.601 55.831 56.400 0.052 0.000 0.754 212 E CB 1.466 31.188 29.700 0.037 0.000 1.207 212 E HN 0.043 nan 8.360 nan 0.000 0.426 213 N N 2.124 120.856 118.700 0.053 0.000 2.139 213 N HA -0.267 4.473 4.740 0.000 0.000 0.199 213 N C 0.647 176.186 175.510 0.048 0.000 1.003 213 N CA 2.129 55.209 53.050 0.052 0.000 0.892 213 N CB -0.093 38.420 38.487 0.043 0.000 1.039 213 N HN 0.445 nan 8.380 nan 0.000 0.461 214 A N -0.083 122.760 122.820 0.040 0.000 2.684 214 A HA 0.216 4.536 4.320 0.000 0.000 0.288 214 A C -0.183 177.422 177.584 0.036 0.000 1.337 214 A CA -0.237 51.822 52.037 0.036 0.000 0.946 214 A CB 0.025 19.040 19.000 0.026 0.000 1.093 214 A HN 0.184 nan 8.150 nan 0.000 0.543 215 E N 0.101 120.328 120.200 0.046 0.000 2.221 215 E HA 0.437 4.787 4.350 0.000 0.000 0.268 215 E C -0.417 176.221 176.600 0.064 0.000 0.933 215 E CA -0.736 55.692 56.400 0.046 0.000 0.809 215 E CB 1.462 31.190 29.700 0.048 0.000 1.190 215 E HN 0.269 nan 8.360 nan 0.000 0.406 216 S N 2.652 118.386 115.700 0.058 0.000 2.563 216 S HA 0.067 4.537 4.470 0.000 0.000 0.284 216 S C -2.132 172.557 174.600 0.147 0.000 1.331 216 S CA -0.919 57.331 58.200 0.083 0.000 1.047 216 S CB -0.123 63.097 63.200 0.034 0.000 0.859 216 S HN 0.320 nan 8.310 nan 0.000 0.514 217 P HA 0.196 nan 4.420 nan 0.000 0.269 217 P C -0.218 177.303 177.300 0.367 0.000 1.217 217 P CA 0.010 63.263 63.100 0.255 0.000 0.783 217 P CB 0.510 32.377 31.700 0.278 0.000 0.898 218 R N 0.486 121.148 120.500 0.270 0.000 2.919 218 R HA 0.636 4.976 4.340 0.000 0.000 0.260 218 R C -0.663 175.624 176.300 -0.021 0.000 1.067 218 R CA -1.104 55.159 56.100 0.271 0.000 1.003 218 R CB 1.147 31.551 30.300 0.173 0.000 1.192 218 R HN 0.355 nan 8.270 nan 0.000 0.488 219 L N 1.213 122.322 121.223 -0.189 0.000 2.282 219 L HA 0.382 4.722 4.340 0.000 0.000 0.288 219 L C -0.195 176.522 176.870 -0.256 0.000 1.033 219 L CA -0.475 54.128 54.840 -0.393 0.000 0.807 219 L CB 1.321 43.006 42.059 -0.624 0.000 1.209 219 L HN 0.583 nan 8.230 nan 0.000 0.423 220 N N 3.598 122.051 118.700 -0.411 0.000 2.399 220 N HA 0.576 5.316 4.740 0.000 0.000 0.295 220 N C -1.400 173.844 175.510 -0.442 0.000 1.048 220 N CA -0.442 52.331 53.050 -0.461 0.000 0.886 220 N CB 1.548 39.592 38.487 -0.738 0.000 1.185 220 N HN 0.428 nan 8.380 nan 0.000 0.487 221 F N 0.456 120.150 119.950 -0.427 0.000 2.626 221 F HA 0.510 5.037 4.527 0.000 0.000 0.311 221 F C -1.470 174.192 175.800 -0.229 0.000 1.088 221 F CA -0.840 56.941 58.000 -0.365 0.000 0.949 221 F CB 1.387 40.182 39.000 -0.342 0.000 1.322 221 F HN 0.301 nan 8.300 nan 0.000 0.461 222 Q N 1.503 121.258 119.800 -0.074 0.000 2.397 222 Q HA 0.318 4.658 4.340 0.000 0.000 0.275 222 Q C -2.300 173.794 176.000 0.157 0.000 1.090 222 Q CA -0.705 54.994 55.803 -0.174 0.000 0.809 222 Q CB 3.163 31.690 28.738 -0.352 0.000 1.362 222 Q HN 0.809 nan 8.270 nan 0.000 0.431 223 W N 3.179 124.435 121.300 -0.072 0.000 2.499 223 W HA 0.408 5.068 4.660 0.000 0.000 0.320 223 W C -1.890 174.643 176.519 0.023 0.000 1.010 223 W CA -1.256 56.156 57.345 0.111 0.000 1.267 223 W CB 0.460 30.156 29.460 0.393 0.000 1.316 223 W HN 0.567 nan 8.180 nan 0.000 0.431 224 Y N 5.176 125.679 120.300 0.337 0.000 2.336 224 Y HA 0.289 4.839 4.550 0.000 0.000 0.335 224 Y C -0.075 176.021 175.900 0.328 0.000 1.046 224 Y CA 0.091 58.314 58.100 0.205 0.000 1.198 224 Y CB 0.678 39.205 38.460 0.110 0.000 1.182 224 Y HN 0.156 nan 8.280 nan 0.000 0.502 225 W N 3.107 124.478 121.300 0.118 0.000 2.587 225 W HA 0.341 5.001 4.660 0.000 0.000 0.324 225 W C -0.679 175.923 176.519 0.139 0.000 1.040 225 W CA -1.701 55.655 57.345 0.018 0.000 1.222 225 W CB 0.925 30.355 29.460 -0.050 0.000 1.381 225 W HN 0.416 nan 8.180 nan 0.000 0.483 226 N N 2.124 120.993 118.700 0.282 0.000 2.470 226 N HA 0.289 5.029 4.740 0.000 0.000 0.268 226 N C -0.879 174.785 175.510 0.257 0.000 1.136 226 N CA 0.029 53.230 53.050 0.251 0.000 0.961 226 N CB 1.306 39.867 38.487 0.123 0.000 1.067 226 N HN 0.053 nan 8.380 nan 0.000 0.468 227 V N 1.101 121.209 119.914 0.324 0.000 2.569 227 V HA 0.435 4.555 4.120 0.000 0.000 0.301 227 V C 0.131 176.393 176.094 0.281 0.000 1.044 227 V CA -1.348 61.113 62.300 0.268 0.000 0.874 227 V CB 1.553 33.528 31.823 0.253 0.000 1.002 227 V HN 0.721 nan 8.190 nan 0.000 0.424 228 A N 3.423 126.351 122.820 0.180 0.000 2.524 228 A HA 0.287 4.607 4.320 0.000 0.000 0.250 228 A C 0.422 178.065 177.584 0.099 0.000 1.078 228 A CA 0.194 52.325 52.037 0.157 0.000 0.761 228 A CB -0.047 19.012 19.000 0.098 0.000 1.012 228 A HN 0.927 nan 8.150 nan 0.000 0.500 229 E N 1.423 121.699 120.200 0.126 0.000 2.438 229 E HA 0.357 4.707 4.350 0.000 0.000 0.261 229 E C 1.139 177.722 176.600 -0.028 0.000 1.103 229 E CA 1.274 57.655 56.400 -0.032 0.000 0.959 229 E CB 0.308 30.045 29.700 0.063 0.000 0.958 229 E HN 1.447 nan 8.360 nan 0.000 0.447 230 G N 2.757 111.513 108.800 -0.073 0.000 2.475 230 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 230 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 230 G C -1.816 173.057 174.900 -0.045 0.000 1.201 230 G CA -0.256 44.818 45.100 -0.043 0.000 0.962 230 G HN 0.566 nan 8.290 nan 0.000 0.586 231 P HA -0.069 nan 4.420 nan 0.000 0.218 231 P C 1.187 178.482 177.300 -0.008 0.000 1.154 231 P CA 2.151 65.245 63.100 -0.010 0.000 0.872 231 P CB -0.121 31.582 31.700 0.005 0.000 0.790 232 D N -1.444 118.955 120.400 -0.002 0.000 2.103 232 D HA -0.085 4.555 4.640 0.000 0.000 0.199 232 D C 1.851 178.142 176.300 -0.015 0.000 0.978 232 D CA 0.770 54.778 54.000 0.012 0.000 0.829 232 D CB -0.970 39.853 40.800 0.038 0.000 0.981 232 D HN 0.044 nan 8.370 nan 0.000 0.464 233 L N 1.121 122.302 121.223 -0.069 0.000 2.093 233 L HA -0.096 4.244 4.340 0.000 0.000 0.208 233 L C 1.318 178.097 176.870 -0.151 0.000 1.085 233 L CA 1.692 56.437 54.840 -0.158 0.000 0.755 233 L CB -0.378 41.463 42.059 -0.363 0.000 0.904 233 L HN -0.152 nan 8.230 nan 0.000 0.435 234 D N -0.440 119.891 120.400 -0.116 0.000 2.117 234 D HA -0.230 4.410 4.640 0.000 0.000 0.197 234 D C 1.982 178.243 176.300 -0.064 0.000 0.987 234 D CA 1.384 55.328 54.000 -0.094 0.000 0.829 234 D CB 0.063 40.821 40.800 -0.069 0.000 0.961 234 D HN 0.548 nan 8.370 nan 0.000 0.460 235 E N -0.141 120.038 120.200 -0.035 0.000 2.208 235 E HA -0.118 4.232 4.350 0.000 0.000 0.193 235 E C 2.018 178.607 176.600 -0.019 0.000 0.988 235 E CA 0.117 56.513 56.400 -0.007 0.000 0.828 235 E CB 0.094 29.812 29.700 0.030 0.000 0.763 235 E HN 0.049 nan 8.360 nan 0.000 0.478 236 L N 0.337 121.535 121.223 -0.041 0.000 2.109 236 L HA -0.039 4.301 4.340 0.000 0.000 0.207 236 L C 1.738 178.528 176.870 -0.133 0.000 1.086 236 L CA 1.334 56.134 54.840 -0.066 0.000 0.760 236 L CB 0.023 42.047 42.059 -0.058 0.000 0.910 236 L HN 0.154 nan 8.230 nan 0.000 0.437 237 M N -0.729 118.786 119.600 -0.142 0.000 2.494 237 M HA 0.180 4.660 4.480 0.000 0.000 0.232 237 M C 0.199 176.424 176.300 -0.123 0.000 1.137 237 M CA 0.173 55.372 55.300 -0.168 0.000 1.012 237 M CB -1.103 31.386 32.600 -0.185 0.000 1.567 237 M HN 0.056 nan 8.290 nan 0.000 0.486 238 T N 1.986 116.489 114.554 -0.085 0.000 2.767 238 T HA 0.269 4.620 4.350 0.000 0.000 0.288 238 T C 0.104 174.777 174.700 -0.045 0.000 0.963 238 T CA -0.792 61.274 62.100 -0.057 0.000 1.019 238 T CB 1.296 70.144 68.868 -0.033 0.000 0.923 238 T HN 0.334 nan 8.240 nan 0.000 0.468 239 D N 1.832 122.207 120.400 -0.042 0.000 2.414 239 D HA 0.052 4.693 4.640 0.000 0.000 0.259 239 D C 1.497 177.795 176.300 -0.004 0.000 1.269 239 D CA -0.802 53.182 54.000 -0.027 0.000 1.028 239 D CB 0.119 40.901 40.800 -0.029 0.000 1.093 239 D HN 0.195 nan 8.370 nan 0.000 0.545 240 V N -0.082 119.836 119.914 0.007 0.000 2.759 240 V HA -0.153 3.967 4.120 0.000 0.000 0.256 240 V C 1.877 177.978 176.094 0.012 0.000 1.080 240 V CA 2.012 64.323 62.300 0.018 0.000 1.101 240 V CB -0.773 31.065 31.823 0.025 0.000 0.698 240 V HN 0.672 nan 8.190 nan 0.000 0.477 241 R N -0.121 120.382 120.500 0.005 0.000 2.388 241 R HA 0.363 4.703 4.340 0.000 0.000 0.247 241 R C 1.238 177.537 176.300 -0.002 0.000 0.931 241 R CA 0.674 56.775 56.100 0.002 0.000 1.082 241 R CB -0.033 30.267 30.300 0.001 0.000 1.135 241 R HN 0.514 nan 8.270 nan 0.000 0.525 242 G N 1.453 110.251 108.800 -0.004 0.000 2.130 242 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 242 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 242 G C -0.202 174.689 174.900 -0.015 0.000 0.999 242 G CA -0.266 44.830 45.100 -0.007 0.000 0.686 242 G HN 0.239 nan 8.290 nan 0.000 0.515 243 I N 0.852 121.409 120.570 -0.022 0.000 2.321 243 I HA 0.386 4.556 4.170 0.000 0.000 0.291 243 I C 0.723 176.814 176.117 -0.044 0.000 0.998 243 I CA -1.323 59.959 61.300 -0.030 0.000 1.227 243 I CB 1.411 39.393 38.000 -0.029 0.000 1.368 243 I HN 0.019 nan 8.210 nan 0.000 0.466 244 R N 7.260 127.732 120.500 -0.048 0.000 2.309 244 R HA 0.310 4.651 4.340 0.000 0.000 0.331 244 R C -0.796 175.458 176.300 -0.077 0.000 1.116 244 R CA -0.243 55.817 56.100 -0.066 0.000 0.970 244 R CB -0.397 29.865 30.300 -0.062 0.000 1.024 244 R HN 0.536 nan 8.270 nan 0.000 0.472 245 L N 7.292 128.458 121.223 -0.094 0.000 2.418 245 L HA 0.294 4.635 4.340 0.000 0.000 0.265 245 L C -0.814 175.988 176.870 -0.114 0.000 1.143 245 L CA -1.618 53.162 54.840 -0.101 0.000 0.809 245 L CB 0.927 42.915 42.059 -0.118 0.000 1.124 245 L HN 0.411 nan 8.230 nan 0.000 0.456 246 P HA -0.008 nan 4.420 nan 0.000 0.221 246 P C 0.765 177.998 177.300 -0.111 0.000 1.155 246 P CA 0.945 63.988 63.100 -0.096 0.000 0.812 246 P CB 0.548 32.205 31.700 -0.071 0.000 0.801 247 T N -2.361 112.112 114.554 -0.134 0.000 3.358 247 T HA 0.175 4.525 4.350 0.000 0.000 0.263 247 T C 0.605 175.177 174.700 -0.212 0.000 0.998 247 T CA 0.262 62.273 62.100 -0.147 0.000 1.130 247 T CB 0.073 68.865 68.868 -0.125 0.000 1.165 247 T HN -0.043 nan 8.240 nan 0.000 0.426 248 S N 0.678 116.220 115.700 -0.263 0.000 2.599 248 S HA 0.725 5.195 4.470 0.000 0.000 0.294 248 S C -1.142 173.216 174.600 -0.404 0.000 1.094 248 S CA -0.643 57.329 58.200 -0.380 0.000 0.931 248 S CB 2.526 65.413 63.200 -0.523 0.000 1.093 248 S HN 0.135 nan 8.310 nan 0.000 0.488 249 V N 2.775 122.442 119.914 -0.411 0.000 2.350 249 V HA 0.341 4.462 4.120 0.000 0.000 0.285 249 V C -0.636 175.274 176.094 -0.306 0.000 1.014 249 V CA -0.681 61.429 62.300 -0.316 0.000 0.831 249 V CB 0.524 32.203 31.823 -0.240 0.000 1.000 249 V HN 0.851 nan 8.190 nan 0.000 0.433 250 H N 2.858 121.862 119.070 -0.111 0.000 2.690 250 H HA 0.130 4.686 4.556 0.000 0.000 0.365 250 H C 1.506 176.831 175.328 -0.005 0.000 1.142 250 H CA 0.387 56.367 56.048 -0.113 0.000 1.417 250 H CB 0.637 30.302 29.762 -0.163 0.000 1.446 250 H HN 0.608 nan 8.280 nan 0.000 0.599 251 N N 1.880 120.690 118.700 0.185 0.000 2.091 251 N HA -0.247 4.494 4.740 0.000 0.000 0.193 251 N C 1.139 176.711 175.510 0.102 0.000 1.021 251 N CA 1.828 54.970 53.050 0.153 0.000 0.862 251 N CB -0.052 38.533 38.487 0.165 0.000 1.018 251 N HN 0.761 nan 8.380 nan 0.000 0.429 252 N N -0.423 118.329 118.700 0.086 0.000 2.520 252 N HA -0.038 4.702 4.740 0.000 0.000 0.185 252 N C 0.721 176.260 175.510 0.050 0.000 1.068 252 N CA 0.795 53.877 53.050 0.054 0.000 0.911 252 N CB -0.337 38.168 38.487 0.029 0.000 0.961 252 N HN 0.002 nan 8.380 nan 0.000 0.446 253 S N -0.756 114.978 115.700 0.056 0.000 2.603 253 S HA 0.330 4.800 4.470 0.000 0.000 0.232 253 S C 0.302 174.916 174.600 0.024 0.000 1.016 253 S CA -0.629 57.592 58.200 0.034 0.000 0.976 253 S CB 0.432 63.649 63.200 0.028 0.000 0.921 253 S HN 0.181 nan 8.310 nan 0.000 0.516 254 L N 2.785 124.031 121.223 0.039 0.000 2.485 254 L HA 0.146 4.486 4.340 0.000 0.000 0.275 254 L C 0.766 177.665 176.870 0.049 0.000 1.207 254 L CA -0.308 54.556 54.840 0.040 0.000 0.855 254 L CB 0.170 42.276 42.059 0.078 0.000 1.114 254 L HN 0.169 nan 8.230 nan 0.000 0.485 255 N N 4.455 123.183 118.700 0.048 0.000 2.440 255 N HA 0.013 4.753 4.740 0.000 0.000 0.265 255 N C -1.754 173.816 175.510 0.100 0.000 1.239 255 N CA -1.342 51.751 53.050 0.073 0.000 0.909 255 N CB 1.249 39.783 38.487 0.078 0.000 1.066 255 N HN 0.257 nan 8.380 nan 0.000 0.474 256 P HA -0.195 nan 4.420 nan 0.000 0.217 256 P C 1.017 178.412 177.300 0.158 0.000 1.151 256 P CA 1.333 64.500 63.100 0.112 0.000 0.849 256 P CB -0.004 31.755 31.700 0.099 0.000 0.787 257 H N -0.106 119.001 119.070 0.062 0.000 2.353 257 H HA -0.129 4.428 4.556 0.000 0.000 0.298 257 H C 1.662 177.048 175.328 0.098 0.000 1.103 257 H CA 1.875 57.966 56.048 0.071 0.000 1.293 257 H CB -0.839 28.962 29.762 0.064 0.000 1.372 257 H HN 0.029 nan 8.280 nan 0.000 0.501 258 N N -0.024 118.680 118.700 0.007 0.000 2.270 258 N HA -0.109 4.631 4.740 0.000 0.000 0.181 258 N C 2.096 177.657 175.510 0.084 0.000 1.016 258 N CA 0.941 54.003 53.050 0.019 0.000 0.870 258 N CB -0.365 38.187 38.487 0.108 0.000 0.979 258 N HN 0.331 nan 8.380 nan 0.000 0.431 259 L N 1.797 123.047 121.223 0.045 0.000 2.056 259 L HA -0.025 4.315 4.340 0.000 0.000 0.207 259 L C 2.213 178.959 176.870 -0.208 0.000 1.078 259 L CA 1.434 56.205 54.840 -0.115 0.000 0.749 259 L CB -0.290 41.730 42.059 -0.067 0.000 0.901 259 L HN -0.021 nan 8.230 nan 0.000 0.433 260 R N -0.893 119.600 120.500 -0.011 0.000 2.091 260 R HA -0.225 4.115 4.340 0.000 0.000 0.238 260 R C 2.321 178.675 176.300 0.089 0.000 1.136 260 R CA 1.870 58.018 56.100 0.080 0.000 0.959 260 R CB -0.461 29.941 30.300 0.169 0.000 0.856 260 R HN 0.563 nan 8.270 nan 0.000 0.437 261 Q N -0.077 119.773 119.800 0.084 0.000 2.084 261 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 261 Q C 1.904 178.022 176.000 0.196 0.000 0.978 261 Q CA 1.465 57.338 55.803 0.118 0.000 0.844 261 Q CB -0.119 28.668 28.738 0.080 0.000 0.898 261 Q HN 0.235 nan 8.270 nan 0.000 0.426 262 F N 0.703 120.611 119.950 -0.070 0.000 2.069 262 F HA -0.258 4.269 4.527 0.000 0.000 0.298 262 F C 1.823 177.629 175.800 0.010 0.000 1.113 262 F CA 2.338 60.166 58.000 -0.287 0.000 1.214 262 F CB -0.507 37.755 39.000 -1.229 0.000 0.978 262 F HN 0.223 nan 8.300 nan 0.000 0.474 263 H N -1.659 117.359 119.070 -0.086 0.000 2.321 263 H HA -0.148 4.408 4.556 0.000 0.000 0.300 263 H C 2.603 177.893 175.328 -0.063 0.000 1.087 263 H CA 1.321 57.291 56.048 -0.131 0.000 1.319 263 H CB -0.366 29.390 29.762 -0.010 0.000 1.379 263 H HN 0.356 nan 8.280 nan 0.000 0.501 264 S N 0.829 116.611 115.700 0.136 0.000 2.383 264 S HA -0.128 4.342 4.470 0.000 0.000 0.227 264 S C 1.879 176.522 174.600 0.070 0.000 1.026 264 S CA 1.012 59.267 58.200 0.091 0.000 0.981 264 S CB -0.003 63.252 63.200 0.092 0.000 0.818 264 S HN 0.293 nan 8.310 nan 0.000 0.472 265 K N 0.299 120.751 120.400 0.086 0.000 2.148 265 K HA 0.005 4.325 4.320 0.000 0.000 0.204 265 K C 2.251 179.009 176.600 0.263 0.000 1.050 265 K CA 1.032 57.395 56.287 0.126 0.000 0.942 265 K CB -0.635 31.870 32.500 0.009 0.000 0.724 265 K HN 0.549 nan 8.250 nan 0.000 0.446 266 G N 1.165 110.092 108.800 0.212 0.000 2.471 266 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 266 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 266 G C 1.067 175.926 174.900 -0.067 0.000 1.125 266 G CA 0.341 45.447 45.100 0.011 0.000 0.775 266 G HN 0.320 nan 8.290 nan 0.000 0.548 267 E N 0.776 120.965 120.200 -0.018 0.000 2.160 267 E HA -0.114 4.236 4.350 0.000 0.000 0.195 267 E C 2.706 179.293 176.600 -0.022 0.000 0.991 267 E CA 1.195 57.578 56.400 -0.028 0.000 0.810 267 E CB 0.009 29.706 29.700 -0.006 0.000 0.742 267 E HN 0.451 nan 8.360 nan 0.000 0.466 268 S N 0.716 116.415 115.700 -0.003 0.000 2.423 268 S HA -0.038 4.432 4.470 0.000 0.000 0.231 268 S C 1.016 175.613 174.600 -0.005 0.000 1.014 268 S CA 0.365 58.567 58.200 0.004 0.000 0.965 268 S CB -0.136 63.077 63.200 0.021 0.000 0.785 268 S HN 0.128 nan 8.310 nan 0.000 0.495 269 L N 1.570 122.763 121.223 -0.050 0.000 2.473 269 L HA 0.238 4.579 4.340 0.000 0.000 0.268 269 L C 0.492 177.400 176.870 0.064 0.000 1.215 269 L CA -0.711 54.098 54.840 -0.052 0.000 0.823 269 L CB -0.041 41.899 42.059 -0.199 0.000 1.099 269 L HN 0.159 nan 8.230 nan 0.000 0.483 270 F N 1.798 121.740 119.950 -0.013 0.000 2.607 270 F HA -0.043 4.484 4.527 0.000 0.000 0.374 270 F C 1.412 177.216 175.800 0.006 0.000 1.104 270 F CA -0.195 57.820 58.000 0.026 0.000 1.296 270 F CB 0.314 39.376 39.000 0.104 0.000 1.085 270 F HN 0.482 nan 8.300 nan 0.000 0.584 271 K N 6.084 126.081 120.400 -0.672 0.000 2.044 271 K HA -0.223 4.097 4.320 0.000 0.000 0.224 271 K C -1.072 175.193 176.600 -0.558 0.000 1.056 271 K CA 2.874 58.795 56.287 -0.610 0.000 0.962 271 K CB -1.229 30.867 32.500 -0.672 0.000 0.730 271 K HN 0.556 nan 8.250 nan 0.000 0.453 272 P HA -0.166 nan 4.420 nan 0.000 0.215 272 P C 1.159 178.309 177.300 -0.250 0.000 1.153 272 P CA 1.640 64.368 63.100 -0.620 0.000 0.853 272 P CB -0.158 30.748 31.700 -1.322 0.000 0.788 273 F N 0.273 120.171 119.950 -0.086 0.000 2.163 273 F HA 0.012 4.539 4.527 0.000 0.000 0.297 273 F C 3.009 178.603 175.800 -0.343 0.000 1.094 273 F CA 0.976 58.887 58.000 -0.148 0.000 1.290 273 F CB -1.035 37.882 39.000 -0.138 0.000 1.017 273 F HN -0.212 nan 8.300 nan 0.000 0.483 274 R N 0.774 121.209 120.500 -0.109 0.000 2.096 274 R HA -0.206 4.134 4.340 0.000 0.000 0.240 274 R C 1.695 177.863 176.300 -0.221 0.000 1.139 274 R CA 2.333 58.321 56.100 -0.188 0.000 0.952 274 R CB -0.455 29.752 30.300 -0.155 0.000 0.854 274 R HN 0.140 nan 8.270 nan 0.000 0.436 275 D N 0.345 120.616 120.400 -0.216 0.000 2.144 275 D HA -0.123 4.517 4.640 0.000 0.000 0.200 275 D C 1.984 178.148 176.300 -0.227 0.000 0.978 275 D CA 0.935 54.820 54.000 -0.192 0.000 0.833 275 D CB -0.136 40.567 40.800 -0.161 0.000 0.961 275 D HN 0.275 nan 8.370 nan 0.000 0.470 276 L N 0.278 121.288 121.223 -0.356 0.000 1.989 276 L HA -0.179 4.161 4.340 0.000 0.000 0.211 276 L C 2.494 179.015 176.870 -0.582 0.000 1.071 276 L CA 0.908 55.382 54.840 -0.610 0.000 0.749 276 L CB -0.546 40.838 42.059 -1.124 0.000 0.890 276 L HN -0.014 nan 8.230 nan 0.000 0.431 277 V N 0.076 119.669 119.914 -0.535 0.000 2.343 277 V HA -0.286 3.834 4.120 0.000 0.000 0.247 277 V C 2.312 178.367 176.094 -0.065 0.000 1.051 277 V CA 1.672 63.814 62.300 -0.263 0.000 1.036 277 V CB -0.314 31.261 31.823 -0.413 0.000 0.654 277 V HN 0.362 nan 8.190 nan 0.000 0.451 278 L N -0.191 120.937 121.223 -0.158 0.000 2.341 278 L HA 0.010 4.350 4.340 0.000 0.000 0.214 278 L C 2.016 178.783 176.870 -0.171 0.000 1.115 278 L CA 0.941 55.650 54.840 -0.219 0.000 0.820 278 L CB -0.366 41.560 42.059 -0.221 0.000 0.944 278 L HN 0.401 nan 8.230 nan 0.000 0.452 279 N N 0.108 118.770 118.700 -0.063 0.000 2.322 279 N HA 0.119 4.859 4.740 0.000 0.000 0.181 279 N C 0.755 176.320 175.510 0.091 0.000 1.088 279 N CA 0.196 53.240 53.050 -0.009 0.000 0.885 279 N CB 0.491 38.967 38.487 -0.019 0.000 1.013 279 N HN 0.094 nan 8.380 nan 0.000 0.472 280 A N 1.303 124.235 122.820 0.187 0.000 2.565 280 A HA 0.098 4.418 4.320 0.000 0.000 0.237 280 A C 1.415 179.143 177.584 0.240 0.000 1.053 280 A CA 0.275 52.483 52.037 0.284 0.000 0.755 280 A CB 0.231 19.531 19.000 0.501 0.000 0.980 280 A HN 0.336 nan 8.150 nan 0.000 0.506 281 S N 1.048 116.857 115.700 0.183 0.000 2.458 281 S HA 0.071 4.542 4.470 0.000 0.000 0.223 281 S C 0.775 175.471 174.600 0.159 0.000 1.019 281 S CA 0.903 59.193 58.200 0.149 0.000 0.937 281 S CB 0.144 63.403 63.200 0.098 0.000 0.788 281 S HN 0.624 nan 8.310 nan 0.000 0.511 282 S N 3.277 119.077 115.700 0.168 0.000 2.474 282 S HA 0.402 4.872 4.470 0.000 0.000 0.224 282 S C -2.790 171.952 174.600 0.237 0.000 1.209 282 S CA -1.062 57.241 58.200 0.171 0.000 1.212 282 S CB 1.059 64.326 63.200 0.112 0.000 1.137 282 S HN 0.494 nan 8.310 nan 0.000 0.446 283 P HA 0.421 nan 4.420 nan 0.000 0.272 283 P C -0.602 176.836 177.300 0.230 0.000 1.223 283 P CA -0.261 62.910 63.100 0.118 0.000 0.784 283 P CB 0.479 32.150 31.700 -0.048 0.000 0.923 284 F N -0.120 119.779 119.950 -0.085 0.000 2.685 284 F HA 0.716 5.244 4.527 0.000 0.000 0.315 284 F C -1.888 173.564 175.800 -0.580 0.000 1.126 284 F CA -1.427 56.429 58.000 -0.241 0.000 0.950 284 F CB 1.161 40.062 39.000 -0.166 0.000 1.360 284 F HN 0.218 nan 8.300 nan 0.000 0.469 285 V N 0.820 120.246 119.914 -0.813 0.000 2.680 285 V HA 0.793 4.913 4.120 0.000 0.000 0.309 285 V C -1.174 174.488 176.094 -0.719 0.000 1.052 285 V CA -0.096 61.486 62.300 -1.196 0.000 0.908 285 V CB 2.175 32.912 31.823 -1.810 0.000 1.001 285 V HN 1.024 nan 8.190 nan 0.000 0.431 286 T N 5.240 119.399 114.554 -0.659 0.000 2.881 286 T HA 0.444 4.795 4.350 0.000 0.000 0.290 286 T C -0.525 173.980 174.700 -0.325 0.000 1.000 286 T CA -0.317 61.536 62.100 -0.413 0.000 0.978 286 T CB 1.540 70.203 68.868 -0.342 0.000 0.997 286 T HN 1.003 nan 8.240 nan 0.000 0.443 287 V N 1.791 121.574 119.914 -0.218 0.000 2.811 287 V HA 0.572 4.692 4.120 0.000 0.000 0.302 287 V C 0.128 176.160 176.094 -0.102 0.000 1.063 287 V CA -0.499 61.746 62.300 -0.093 0.000 1.088 287 V CB 0.612 32.442 31.823 0.010 0.000 0.982 287 V HN 0.601 nan 8.190 nan 0.000 0.485 288 V N 4.867 124.687 119.914 -0.156 0.000 2.385 288 V HA 0.755 4.875 4.120 0.000 0.000 0.269 288 V C 0.603 176.530 176.094 -0.279 0.000 1.043 288 V CA 0.556 62.693 62.300 -0.271 0.000 0.906 288 V CB 0.363 31.857 31.823 -0.548 0.000 0.995 288 V HN 1.404 nan 8.190 nan 0.000 0.467 289 A N 4.569 127.303 122.820 -0.143 0.000 2.475 289 A HA 0.885 5.205 4.320 0.000 0.000 0.301 289 A C -1.185 176.369 177.584 -0.050 0.000 1.059 289 A CA -0.742 51.245 52.037 -0.084 0.000 0.710 289 A CB 1.805 20.803 19.000 -0.003 0.000 1.288 289 A HN 0.855 nan 8.150 nan 0.000 0.408 290 D N -0.027 120.355 120.400 -0.030 0.000 2.490 290 D HA 0.801 5.441 4.640 0.000 0.000 0.232 290 D C -0.449 175.866 176.300 0.026 0.000 1.053 290 D CA -0.236 53.769 54.000 0.009 0.000 0.914 290 D CB 1.885 42.695 40.800 0.018 0.000 1.431 290 D HN 0.929 nan 8.370 nan 0.000 0.483 291 A N -0.111 122.738 122.820 0.048 0.000 2.539 291 A HA 0.749 5.069 4.320 0.000 0.000 0.296 291 A C -0.799 176.833 177.584 0.081 0.000 1.073 291 A CA -0.720 51.350 52.037 0.054 0.000 0.700 291 A CB 2.075 21.105 19.000 0.050 0.000 1.296 291 A HN 0.573 nan 8.150 nan 0.000 0.405 292 T N -0.170 114.435 114.554 0.084 0.000 2.906 292 T HA 0.730 5.080 4.350 0.000 0.000 0.295 292 T C -0.757 174.025 174.700 0.136 0.000 1.075 292 T CA 0.213 62.391 62.100 0.131 0.000 1.005 292 T CB 1.347 70.280 68.868 0.108 0.000 1.136 292 T HN 2.028 nan 8.240 nan 0.000 0.498 293 V N 0.833 120.866 119.914 0.199 0.000 3.126 293 V HA 0.702 4.822 4.120 0.000 0.000 0.314 293 V C -0.309 175.925 176.094 0.233 0.000 1.138 293 V CA -0.505 61.904 62.300 0.183 0.000 1.034 293 V CB 2.242 34.171 31.823 0.177 0.000 1.075 293 V HN 0.787 nan 8.190 nan 0.000 0.442 294 D N 0.267 120.776 120.400 0.180 0.000 2.388 294 D HA 0.259 4.899 4.640 0.000 0.000 0.208 294 D C 0.317 176.671 176.300 0.091 0.000 1.035 294 D CA 0.616 54.710 54.000 0.157 0.000 0.875 294 D CB 0.383 41.251 40.800 0.113 0.000 0.984 294 D HN 0.430 nan 8.370 nan 0.000 0.508 295 R N -0.080 120.469 120.500 0.081 0.000 2.698 295 R HA 0.430 4.770 4.340 0.000 0.000 0.275 295 R C 0.488 176.795 176.300 0.012 0.000 1.001 295 R CA -0.312 55.758 56.100 -0.050 0.000 0.896 295 R CB 1.420 31.585 30.300 -0.225 0.000 1.218 295 R HN -0.061 nan 8.270 nan 0.000 0.462 296 M N 0.279 119.870 119.600 -0.015 0.000 2.461 296 M HA 0.184 4.664 4.480 0.000 0.000 0.255 296 M C 0.568 177.006 176.300 0.230 0.000 1.137 296 M CA 0.324 55.723 55.300 0.166 0.000 1.086 296 M CB 0.831 33.483 32.600 0.087 0.000 1.356 296 M HN 0.069 nan 8.290 nan 0.000 0.487 297 V N 1.800 121.726 119.914 0.019 0.000 2.465 297 V HA 0.161 4.281 4.120 0.000 0.000 0.279 297 V C -0.610 175.318 176.094 -0.275 0.000 1.045 297 V CA -0.156 62.173 62.300 0.048 0.000 0.938 297 V CB 0.704 32.598 31.823 0.119 0.000 0.986 297 V HN 0.286 nan 8.190 nan 0.000 0.467 298 H N 4.951 124.124 119.070 0.173 0.000 2.651 298 H HA 0.337 4.893 4.556 0.000 0.000 0.252 298 H C 0.733 176.130 175.328 0.115 0.000 1.365 298 H CA 0.327 56.449 56.048 0.123 0.000 1.539 298 H CB 1.197 31.020 29.762 0.101 0.000 1.621 298 H HN 0.930 nan 8.280 nan 0.000 0.526 299 G N 2.409 111.312 108.800 0.171 0.000 2.620 299 G HA2 -0.404 3.556 3.960 0.000 0.000 0.315 299 G HA3 -0.404 3.556 3.960 0.000 0.000 0.315 299 G C 0.986 175.990 174.900 0.174 0.000 1.179 299 G CA 0.476 45.651 45.100 0.125 0.000 0.971 299 G HN 0.540 nan 8.290 nan 0.000 0.544 300 R N -0.201 120.348 120.500 0.082 0.000 2.393 300 R HA 0.443 4.783 4.340 0.000 0.000 0.244 300 R C -0.189 176.284 176.300 0.288 0.000 0.920 300 R CA 0.110 56.236 56.100 0.044 0.000 1.076 300 R CB 0.930 30.999 30.300 -0.384 0.000 1.119 300 R HN 0.254 nan 8.270 nan 0.000 0.524 301 V N 2.166 122.241 119.914 0.268 0.000 2.495 301 V HA 0.414 4.535 4.120 0.000 0.000 0.298 301 V C -0.377 175.910 176.094 0.320 0.000 1.031 301 V CA -0.770 61.683 62.300 0.254 0.000 0.871 301 V CB 1.986 33.906 31.823 0.161 0.000 0.988 301 V HN 0.095 nan 8.190 nan 0.000 0.432 302 L N 5.460 126.856 121.223 0.289 0.000 2.365 302 L HA 0.658 4.999 4.340 0.000 0.000 0.273 302 L C -0.836 176.209 176.870 0.292 0.000 1.000 302 L CA -0.532 54.491 54.840 0.305 0.000 0.819 302 L CB 1.972 44.140 42.059 0.182 0.000 1.284 302 L HN 0.378 nan 8.230 nan 0.000 0.418 303 L N 4.677 126.116 121.223 0.359 0.000 2.313 303 L HA 0.671 5.011 4.340 0.000 0.000 0.283 303 L C -0.349 176.707 176.870 0.310 0.000 1.013 303 L CA -0.495 54.511 54.840 0.277 0.000 0.816 303 L CB 1.605 43.807 42.059 0.239 0.000 1.236 303 L HN 0.572 nan 8.230 nan 0.000 0.419 304 I N -0.621 120.094 120.570 0.241 0.000 3.042 304 I HA 0.975 5.145 4.170 0.000 0.000 0.310 304 I C 0.690 176.894 176.117 0.146 0.000 1.117 304 I CA -0.540 60.899 61.300 0.232 0.000 1.003 304 I CB 1.941 40.101 38.000 0.267 0.000 1.228 304 I HN 0.676 nan 8.210 nan 0.000 0.443 305 G N 2.776 111.645 108.800 0.115 0.000 2.566 305 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 305 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 305 G C 0.192 175.141 174.900 0.081 0.000 1.225 305 G CA 0.842 45.992 45.100 0.085 0.000 0.966 305 G HN 0.835 nan 8.290 nan 0.000 0.560 306 D N 0.938 121.388 120.400 0.084 0.000 2.312 306 D HA 0.274 4.914 4.640 0.000 0.000 0.211 306 D C 2.605 178.952 176.300 0.079 0.000 0.964 306 D CA 1.618 55.667 54.000 0.082 0.000 0.877 306 D CB -0.532 40.316 40.800 0.080 0.000 0.924 306 D HN 0.794 nan 8.370 nan 0.000 0.515 307 A N 0.351 123.222 122.820 0.084 0.000 2.015 307 A HA 0.109 4.429 4.320 0.000 0.000 0.219 307 A C 2.023 179.661 177.584 0.090 0.000 1.163 307 A CA 1.683 53.770 52.037 0.082 0.000 0.646 307 A CB -0.181 18.873 19.000 0.090 0.000 0.806 307 A HN 0.242 nan 8.150 nan 0.000 0.448 308 A N -0.811 122.068 122.820 0.099 0.000 2.250 308 A HA 0.460 4.780 4.320 0.000 0.000 0.222 308 A C 0.666 178.305 177.584 0.091 0.000 1.768 308 A CA 0.758 52.854 52.037 0.099 0.000 0.660 308 A CB -0.542 18.508 19.000 0.082 0.000 1.318 308 A HN 0.352 nan 8.150 nan 0.000 0.527 309 V N 2.030 121.993 119.914 0.082 0.000 2.364 309 V HA 0.326 4.446 4.120 0.000 0.000 0.272 309 V C -0.402 175.761 176.094 0.114 0.000 1.036 309 V CA -0.246 62.121 62.300 0.111 0.000 0.880 309 V CB 0.780 32.677 31.823 0.123 0.000 0.991 309 V HN 0.471 nan 8.190 nan 0.000 0.460 310 T N 9.180 123.798 114.554 0.106 0.000 2.727 310 T HA 0.338 4.688 4.350 0.000 0.000 0.298 310 T C -2.236 172.533 174.700 0.115 0.000 0.942 310 T CA -0.776 61.382 62.100 0.096 0.000 0.997 310 T CB 1.171 70.078 68.868 0.066 0.000 0.917 310 T HN 0.513 nan 8.240 nan 0.000 0.487 311 P HA 0.470 nan 4.420 nan 0.000 0.287 311 P C -0.582 176.788 177.300 0.116 0.000 1.296 311 P CA -1.014 62.203 63.100 0.195 0.000 0.811 311 P CB 1.416 33.361 31.700 0.410 0.000 1.211 312 R N -0.128 120.422 120.500 0.083 0.000 2.720 312 R HA 0.415 4.755 4.340 0.000 0.000 0.272 312 R C -1.800 174.488 176.300 -0.020 0.000 0.991 312 R CA -1.754 54.350 56.100 0.007 0.000 1.010 312 R CB -0.036 30.291 30.300 0.046 0.000 1.141 312 R HN 0.270 nan 8.270 nan 0.000 0.494 313 P HA -0.057 nan 4.420 nan 0.000 0.237 313 P C 0.352 177.676 177.300 0.040 0.000 1.178 313 P CA 0.867 63.962 63.100 -0.007 0.000 0.766 313 P CB 0.118 31.862 31.700 0.073 0.000 0.876 314 H N -0.321 118.863 119.070 0.189 0.000 2.457 314 H HA 0.119 4.675 4.556 0.000 0.000 0.294 314 H C 1.583 177.097 175.328 0.309 0.000 1.064 314 H CA 1.416 57.593 56.048 0.216 0.000 1.330 314 H CB -0.341 29.473 29.762 0.087 0.000 1.395 314 H HN 0.146 nan 8.280 nan 0.000 0.541 315 A N 0.163 123.188 122.820 0.343 0.000 2.308 315 A HA 0.517 4.838 4.320 0.000 0.000 0.217 315 A C 1.495 179.277 177.584 0.331 0.000 1.216 315 A CA 0.525 52.822 52.037 0.433 0.000 0.864 315 A CB 0.015 19.184 19.000 0.282 0.000 0.902 315 A HN 0.324 nan 8.150 nan 0.000 0.499 316 A N -1.771 121.113 122.820 0.107 0.000 2.745 316 A HA 0.010 4.330 4.320 0.000 0.000 0.296 316 A C 1.066 178.641 177.584 -0.016 0.000 1.500 316 A CA 1.361 53.300 52.037 -0.163 0.000 0.766 316 A CB -1.753 16.686 19.000 -0.936 0.000 1.030 316 A HN 1.976 nan 8.150 nan 0.000 0.489 317 A N -1.493 121.424 122.820 0.161 0.000 2.671 317 A HA 0.596 4.916 4.320 0.000 0.000 0.265 317 A C 1.923 179.432 177.584 -0.125 0.000 1.148 317 A CA 1.122 53.173 52.037 0.024 0.000 0.977 317 A CB -0.527 18.487 19.000 0.023 0.000 1.242 317 A HN 1.867 nan 8.150 nan 0.000 0.591 318 G N 0.825 109.636 108.800 0.019 0.000 2.491 318 G HA2 -0.064 3.896 3.960 0.000 0.000 0.218 318 G HA3 -0.064 3.896 3.960 0.000 0.000 0.218 318 G C 1.521 176.416 174.900 -0.007 0.000 1.180 318 G CA 1.520 46.625 45.100 0.009 0.000 0.774 318 G HN 0.774 nan 8.290 nan 0.000 0.562 319 G N 0.997 109.820 108.800 0.038 0.000 2.442 319 G HA2 0.029 3.989 3.960 0.000 0.000 0.219 319 G HA3 0.029 3.989 3.960 0.000 0.000 0.219 319 G C 2.038 176.948 174.900 0.015 0.000 1.141 319 G CA 1.560 46.687 45.100 0.044 0.000 0.763 319 G HN 0.705 nan 8.290 nan 0.000 0.554 320 A N 0.664 123.478 122.820 -0.010 0.000 1.933 320 A HA 0.003 4.323 4.320 0.000 0.000 0.218 320 A C 2.203 179.757 177.584 -0.050 0.000 1.175 320 A CA 2.102 54.130 52.037 -0.014 0.000 0.628 320 A CB -0.397 18.595 19.000 -0.013 0.000 0.814 320 A HN 0.424 nan 8.150 nan 0.000 0.444 321 K N -0.229 120.096 120.400 -0.125 0.000 2.057 321 K HA -0.068 4.252 4.320 0.000 0.000 0.207 321 K C 2.169 178.743 176.600 -0.044 0.000 1.049 321 K CA 1.234 57.438 56.287 -0.139 0.000 0.931 321 K CB -0.376 31.975 32.500 -0.248 0.000 0.714 321 K HN 0.328 nan 8.250 nan 0.000 0.440 322 A N 0.867 123.680 122.820 -0.012 0.000 1.873 322 A HA -0.188 4.132 4.320 0.000 0.000 0.218 322 A C 2.230 179.842 177.584 0.047 0.000 1.193 322 A CA 2.321 54.379 52.037 0.036 0.000 0.629 322 A CB -0.960 18.071 19.000 0.051 0.000 0.826 322 A HN 0.413 nan 8.150 nan 0.000 0.447 323 S N -0.499 115.223 115.700 0.037 0.000 2.370 323 S HA -0.197 4.273 4.470 0.000 0.000 0.226 323 S C 1.765 176.398 174.600 0.055 0.000 1.033 323 S CA 1.692 59.920 58.200 0.048 0.000 1.011 323 S CB -0.478 62.757 63.200 0.060 0.000 0.852 323 S HN 0.743 nan 8.310 nan 0.000 0.457 324 D N 0.942 121.364 120.400 0.035 0.000 2.097 324 D HA -0.114 4.526 4.640 0.000 0.000 0.197 324 D C 1.534 177.889 176.300 0.092 0.000 0.984 324 D CA 1.152 55.173 54.000 0.035 0.000 0.826 324 D CB -0.145 40.650 40.800 -0.008 0.000 0.973 324 D HN 0.124 nan 8.370 nan 0.000 0.460 325 D N -0.013 120.448 120.400 0.102 0.000 2.126 325 D HA -0.222 4.418 4.640 0.000 0.000 0.190 325 D C 1.980 178.465 176.300 0.308 0.000 1.001 325 D CA 1.717 55.855 54.000 0.230 0.000 0.841 325 D CB -0.667 40.247 40.800 0.191 0.000 0.949 325 D HN 0.314 nan 8.370 nan 0.000 0.446 326 A N 0.750 123.671 122.820 0.168 0.000 1.877 326 A HA -0.217 4.103 4.320 0.000 0.000 0.216 326 A C 2.182 179.812 177.584 0.076 0.000 1.186 326 A CA 2.067 54.164 52.037 0.100 0.000 0.620 326 A CB -0.613 18.410 19.000 0.038 0.000 0.822 326 A HN 0.200 nan 8.150 nan 0.000 0.443 327 R N -0.199 120.351 120.500 0.083 0.000 2.103 327 R HA -0.198 4.142 4.340 0.000 0.000 0.234 327 R C 2.379 178.729 176.300 0.083 0.000 1.132 327 R CA 2.967 59.114 56.100 0.078 0.000 0.925 327 R CB -0.923 29.420 30.300 0.072 0.000 0.842 327 R HN 0.620 nan 8.270 nan 0.000 0.430 328 T N -0.391 114.252 114.554 0.148 0.000 2.788 328 T HA -0.163 4.187 4.350 0.000 0.000 0.268 328 T C 1.873 176.620 174.700 0.078 0.000 1.044 328 T CA 1.240 63.463 62.100 0.206 0.000 1.139 328 T CB -0.361 68.726 68.868 0.366 0.000 0.867 328 T HN 0.265 nan 8.240 nan 0.000 0.454 329 L N 1.793 122.992 121.223 -0.040 0.000 2.044 329 L HA 0.345 4.685 4.340 0.000 0.000 0.205 329 L C 2.883 179.557 176.870 -0.326 0.000 1.075 329 L CA 1.662 56.115 54.840 -0.643 0.000 0.747 329 L CB -1.316 40.334 42.059 -0.682 0.000 0.903 329 L HN 0.319 nan 8.230 nan 0.000 0.435 330 A N -0.451 122.320 122.820 -0.081 0.000 1.892 330 A HA -0.278 4.042 4.320 0.000 0.000 0.218 330 A C 2.124 179.704 177.584 -0.008 0.000 1.188 330 A CA 2.100 54.148 52.037 0.019 0.000 0.631 330 A CB -0.763 18.246 19.000 0.015 0.000 0.822 330 A HN 0.647 nan 8.150 nan 0.000 0.447 331 E N -0.471 119.706 120.200 -0.037 0.000 2.204 331 E HA -0.105 4.245 4.350 0.000 0.000 0.195 331 E C 1.907 178.445 176.600 -0.103 0.000 0.990 331 E CA 1.039 57.420 56.400 -0.032 0.000 0.821 331 E CB -0.298 29.401 29.700 -0.000 0.000 0.750 331 E HN 0.438 nan 8.360 nan 0.000 0.477 332 V N 0.643 120.411 119.914 -0.243 0.000 2.295 332 V HA -0.237 3.883 4.120 0.000 0.000 0.246 332 V C 1.831 177.669 176.094 -0.425 0.000 1.049 332 V CA 1.698 63.755 62.300 -0.405 0.000 1.024 332 V CB -0.446 30.949 31.823 -0.713 0.000 0.648 332 V HN 0.199 nan 8.190 nan 0.000 0.447 333 F N 0.498 120.297 119.950 -0.252 0.000 2.407 333 F HA -0.089 4.438 4.527 0.000 0.000 0.299 333 F C 2.434 178.162 175.800 -0.119 0.000 1.097 333 F CA 1.471 59.335 58.000 -0.226 0.000 1.422 333 F CB -1.150 37.692 39.000 -0.262 0.000 1.067 333 F HN 0.125 nan 8.300 nan 0.000 0.539 334 T N -0.504 114.086 114.554 0.060 0.000 2.809 334 T HA -0.161 4.189 4.350 0.000 0.000 0.260 334 T C 2.019 176.735 174.700 0.028 0.000 1.039 334 T CA 1.209 63.337 62.100 0.047 0.000 1.141 334 T CB -0.177 68.714 68.868 0.038 0.000 0.869 334 T HN 0.173 nan 8.240 nan 0.000 0.437 335 K N 1.498 121.897 120.400 -0.003 0.000 2.057 335 K HA -0.142 4.178 4.320 0.000 0.000 0.206 335 K C 0.640 177.258 176.600 0.030 0.000 1.050 335 K CA 1.203 57.491 56.287 0.002 0.000 0.935 335 K CB -0.248 32.237 32.500 -0.024 0.000 0.715 335 K HN 0.208 nan 8.250 nan 0.000 0.439 336 N N 1.209 119.912 118.700 0.005 0.000 2.642 336 N HA -0.250 4.490 4.740 0.000 0.000 0.269 336 N C -1.766 173.796 175.510 0.087 0.000 1.073 336 N CA 0.924 53.992 53.050 0.030 0.000 0.748 336 N CB -1.497 37.025 38.487 0.060 0.000 0.894 336 N HN 0.578 nan 8.380 nan 0.000 0.548 337 H N 1.942 120.988 119.070 -0.040 0.000 3.240 337 H HA 0.299 4.856 4.556 0.000 0.000 0.326 337 H C -0.820 174.491 175.328 -0.027 0.000 1.015 337 H CA 0.208 56.244 56.048 -0.019 0.000 1.504 337 H CB 0.507 30.259 29.762 -0.016 0.000 1.754 337 H HN 0.456 nan 8.280 nan 0.000 0.505 338 D N 4.925 125.240 120.400 -0.141 0.000 3.357 338 D HA -0.181 4.459 4.640 0.000 0.000 0.238 338 D C 0.318 176.607 176.300 -0.018 0.000 1.126 338 D CA 0.826 54.793 54.000 -0.054 0.000 0.984 338 D CB -0.767 40.027 40.800 -0.010 0.000 0.925 338 D HN 0.659 nan 8.370 nan 0.000 0.414 339 L N 2.350 123.554 121.223 -0.031 0.000 2.017 339 L HA -0.152 4.188 4.340 0.000 0.000 0.208 339 L C 2.880 179.701 176.870 -0.083 0.000 1.073 339 L CA 0.922 55.685 54.840 -0.128 0.000 0.745 339 L CB -0.412 41.549 42.059 -0.163 0.000 0.894 339 L HN 0.326 nan 8.230 nan 0.000 0.432 340 R N 0.300 120.830 120.500 0.049 0.000 2.133 340 R HA -0.203 4.137 4.340 0.000 0.000 0.245 340 R C 2.225 178.544 176.300 0.032 0.000 1.137 340 R CA 1.963 58.110 56.100 0.078 0.000 0.947 340 R CB -1.311 29.046 30.300 0.095 0.000 0.865 340 R HN 0.506 nan 8.270 nan 0.000 0.437 341 G N -0.197 108.616 108.800 0.022 0.000 2.404 341 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 341 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 341 G C 1.619 176.523 174.900 0.007 0.000 1.174 341 G CA 0.789 45.902 45.100 0.023 0.000 0.780 341 G HN 0.282 nan 8.290 nan 0.000 0.537 342 S N 0.606 116.292 115.700 -0.023 0.000 2.374 342 S HA -0.098 4.372 4.470 0.000 0.000 0.227 342 S C 2.301 176.868 174.600 -0.054 0.000 1.037 342 S CA 1.081 59.247 58.200 -0.057 0.000 1.024 342 S CB -0.295 62.825 63.200 -0.133 0.000 0.861 342 S HN 0.304 nan 8.310 nan 0.000 0.456 343 L N 1.048 122.211 121.223 -0.101 0.000 2.056 343 L HA -0.160 4.180 4.340 0.000 0.000 0.207 343 L C 2.787 179.751 176.870 0.157 0.000 1.078 343 L CA 1.241 56.063 54.840 -0.030 0.000 0.749 343 L CB -0.535 41.452 42.059 -0.120 0.000 0.901 343 L HN 0.348 nan 8.230 nan 0.000 0.433 344 Q N -0.649 119.200 119.800 0.082 0.000 2.096 344 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 344 Q C 2.426 178.458 176.000 0.054 0.000 0.982 344 Q CA 1.854 57.697 55.803 0.067 0.000 0.850 344 Q CB -0.110 28.652 28.738 0.039 0.000 0.901 344 Q HN 0.420 nan 8.270 nan 0.000 0.422 345 S N 0.235 115.968 115.700 0.055 0.000 2.359 345 S HA -0.195 4.275 4.470 0.000 0.000 0.224 345 S C 1.193 175.827 174.600 0.056 0.000 1.035 345 S CA 1.322 59.546 58.200 0.040 0.000 1.018 345 S CB -0.449 62.772 63.200 0.035 0.000 0.876 345 S HN 0.552 nan 8.310 nan 0.000 0.448 346 W N 3.033 124.282 121.300 -0.086 0.000 2.332 346 W HA -0.249 4.411 4.660 0.000 0.000 0.321 346 W C 2.276 178.751 176.519 -0.074 0.000 1.219 346 W CA 2.010 59.301 57.345 -0.090 0.000 1.277 346 W CB -0.630 28.752 29.460 -0.129 0.000 1.161 346 W HN 0.487 nan 8.180 nan 0.000 0.476 347 E N -0.879 119.218 120.200 -0.173 0.000 2.085 347 E HA -0.234 4.116 4.350 0.000 0.000 0.194 347 E C 1.905 178.288 176.600 -0.362 0.000 0.994 347 E CA 2.129 58.232 56.400 -0.494 0.000 0.801 347 E CB -1.171 28.445 29.700 -0.140 0.000 0.743 347 E HN 0.183 nan 8.360 nan 0.000 0.453 348 T N 0.781 115.223 114.554 -0.187 0.000 2.720 348 T HA -0.213 4.137 4.350 0.000 0.000 0.268 348 T C 1.832 176.426 174.700 -0.177 0.000 1.037 348 T CA 1.697 63.712 62.100 -0.142 0.000 1.144 348 T CB -0.283 68.543 68.868 -0.070 0.000 0.864 348 T HN 0.234 nan 8.240 nan 0.000 0.444 349 R N 0.430 120.811 120.500 -0.199 0.000 2.066 349 R HA -0.086 4.254 4.340 0.000 0.000 0.232 349 R C 2.483 178.625 176.300 -0.263 0.000 1.131 349 R CA 1.137 57.123 56.100 -0.189 0.000 0.955 349 R CB -0.066 30.145 30.300 -0.149 0.000 0.851 349 R HN 0.289 nan 8.270 nan 0.000 0.432 350 Q N 0.517 120.050 119.800 -0.445 0.000 2.119 350 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 350 Q C 2.247 178.014 176.000 -0.389 0.000 0.972 350 Q CA 1.072 56.587 55.803 -0.481 0.000 0.847 350 Q CB -0.179 28.055 28.738 -0.839 0.000 0.903 350 Q HN 0.395 nan 8.270 nan 0.000 0.433 351 L N 0.610 121.587 121.223 -0.411 0.000 2.056 351 L HA -0.230 4.110 4.340 0.000 0.000 0.207 351 L C 2.620 179.224 176.870 -0.444 0.000 1.078 351 L CA 1.228 55.781 54.840 -0.478 0.000 0.749 351 L CB -0.402 41.410 42.059 -0.413 0.000 0.901 351 L HN 0.213 nan 8.230 nan 0.000 0.433 352 Q N 0.410 120.070 119.800 -0.233 0.000 2.077 352 Q HA -0.316 4.024 4.340 0.000 0.000 0.206 352 Q C 2.143 178.106 176.000 -0.062 0.000 0.989 352 Q CA 2.217 57.961 55.803 -0.097 0.000 0.853 352 Q CB -0.301 28.397 28.738 -0.066 0.000 0.907 352 Q HN 0.460 nan 8.270 nan 0.000 0.418 353 Q N -1.219 118.523 119.800 -0.098 0.000 2.079 353 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 353 Q C 1.942 177.951 176.000 0.015 0.000 0.974 353 Q CA 1.469 57.249 55.803 -0.038 0.000 0.840 353 Q CB -0.549 28.141 28.738 -0.080 0.000 0.898 353 Q HN 0.570 nan 8.270 nan 0.000 0.430 354 G N -0.609 108.153 108.800 -0.065 0.000 2.421 354 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 354 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 354 G C 0.903 175.893 174.900 0.150 0.000 1.171 354 G CA 1.130 46.236 45.100 0.009 0.000 0.775 354 G HN 0.501 nan 8.290 nan 0.000 0.543 355 H N 0.303 119.410 119.070 0.061 0.000 2.357 355 H HA 0.122 4.678 4.556 0.000 0.000 0.301 355 H C 2.994 178.368 175.328 0.076 0.000 1.082 355 H CA 0.501 56.584 56.048 0.060 0.000 1.342 355 H CB 0.137 29.918 29.762 0.031 0.000 1.389 355 H HN 0.428 nan 8.280 nan 0.000 0.511 356 A N 0.782 123.725 122.820 0.205 0.000 1.908 356 A HA -0.252 4.068 4.320 0.000 0.000 0.218 356 A C 2.119 179.810 177.584 0.178 0.000 1.181 356 A CA 1.581 53.710 52.037 0.154 0.000 0.627 356 A CB -1.039 18.034 19.000 0.122 0.000 0.818 356 A HN 0.569 nan 8.150 nan 0.000 0.445 357 Y N -0.428 119.925 120.300 0.089 0.000 2.145 357 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 357 Y C 2.109 178.077 175.900 0.114 0.000 1.145 357 Y CA 1.743 59.902 58.100 0.098 0.000 1.148 357 Y CB -0.177 38.332 38.460 0.082 0.000 0.981 357 Y HN 0.272 nan 8.280 nan 0.000 0.507 358 L N 1.133 122.446 121.223 0.149 0.000 2.012 358 L HA -0.270 4.070 4.340 0.000 0.000 0.210 358 L C 1.803 178.680 176.870 0.012 0.000 1.073 358 L CA 1.974 56.853 54.840 0.065 0.000 0.748 358 L CB -1.117 41.024 42.059 0.137 0.000 0.891 358 L HN 0.223 nan 8.230 nan 0.000 0.431 359 N N -0.127 118.600 118.700 0.045 0.000 2.166 359 N HA -0.212 4.528 4.740 0.000 0.000 0.186 359 N C 1.790 177.315 175.510 0.025 0.000 1.019 359 N CA 1.299 54.370 53.050 0.035 0.000 0.856 359 N CB -0.253 38.262 38.487 0.047 0.000 0.993 359 N HN 0.460 nan 8.380 nan 0.000 0.426 360 K N 1.025 121.425 120.400 0.000 0.000 1.985 360 K HA -0.121 4.199 4.320 0.000 0.000 0.210 360 K C 1.903 178.497 176.600 -0.009 0.000 1.047 360 K CA 1.761 58.054 56.287 0.010 0.000 0.932 360 K CB -0.142 32.348 32.500 -0.017 0.000 0.716 360 K HN 0.098 nan 8.250 nan 0.000 0.439 361 V N -0.934 118.900 119.914 -0.134 0.000 2.515 361 V HA -0.167 3.953 4.120 0.000 0.000 0.250 361 V C 2.049 178.170 176.094 0.044 0.000 1.058 361 V CA 1.590 63.864 62.300 -0.043 0.000 1.064 361 V CB -0.606 31.155 31.823 -0.103 0.000 0.675 361 V HN 0.264 nan 8.190 nan 0.000 0.461 362 K N 0.413 120.833 120.400 0.033 0.000 2.063 362 K HA -0.207 4.113 4.320 0.000 0.000 0.208 362 K C 2.405 179.017 176.600 0.019 0.000 1.048 362 K CA 2.091 58.407 56.287 0.048 0.000 0.928 362 K CB -0.254 32.270 32.500 0.042 0.000 0.713 362 K HN 0.521 nan 8.250 nan 0.000 0.442 363 K N 0.511 120.933 120.400 0.036 0.000 2.097 363 K HA -0.072 4.248 4.320 0.000 0.000 0.205 363 K C 2.103 178.679 176.600 -0.039 0.000 1.050 363 K CA 1.178 57.504 56.287 0.065 0.000 0.938 363 K CB 0.062 32.663 32.500 0.170 0.000 0.718 363 K HN 0.092 nan 8.250 nan 0.000 0.442 364 M N -0.111 119.408 119.600 -0.136 0.000 2.132 364 M HA -0.136 4.344 4.480 0.000 0.000 0.263 364 M C 2.299 178.281 176.300 -0.529 0.000 1.065 364 M CA 1.497 56.531 55.300 -0.444 0.000 1.122 364 M CB -0.244 32.186 32.600 -0.283 0.000 1.365 364 M HN 0.216 nan 8.290 nan 0.000 0.411 365 A N 0.568 123.123 122.820 -0.442 0.000 1.892 365 A HA -0.201 4.119 4.320 0.000 0.000 0.218 365 A C 2.246 179.613 177.584 -0.361 0.000 1.188 365 A CA 2.432 54.163 52.037 -0.510 0.000 0.631 365 A CB -0.987 17.955 19.000 -0.097 0.000 0.822 365 A HN 0.580 nan 8.150 nan 0.000 0.447 366 S N -0.398 115.207 115.700 -0.157 0.000 2.428 366 S HA -0.090 4.380 4.470 0.000 0.000 0.230 366 S C 1.910 176.478 174.600 -0.054 0.000 1.014 366 S CA 0.849 59.047 58.200 -0.005 0.000 0.957 366 S CB -0.250 62.968 63.200 0.030 0.000 0.784 366 S HN 0.547 nan 8.310 nan 0.000 0.499 367 R N 1.599 121.989 120.500 -0.184 0.000 2.057 367 R HA 0.223 4.563 4.340 0.000 0.000 0.229 367 R C 2.241 178.336 176.300 -0.341 0.000 1.136 367 R CA 0.825 56.810 56.100 -0.191 0.000 0.952 367 R CB -1.289 28.910 30.300 -0.169 0.000 0.848 367 R HN 0.415 nan 8.270 nan 0.000 0.430 368 L N 1.132 121.997 121.223 -0.598 0.000 2.217 368 L HA -0.091 4.249 4.340 0.000 0.000 0.211 368 L C 2.137 178.720 176.870 -0.478 0.000 1.107 368 L CA 0.977 55.343 54.840 -0.789 0.000 0.783 368 L CB -0.211 41.038 42.059 -1.349 0.000 0.919 368 L HN 0.067 nan 8.230 nan 0.000 0.442 369 Q N -1.239 118.260 119.800 -0.501 0.000 2.356 369 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 369 Q C 0.562 176.120 176.000 -0.736 0.000 0.901 369 Q CA 0.710 56.159 55.803 -0.591 0.000 0.938 369 Q CB 0.549 28.766 28.738 -0.868 0.000 1.081 369 Q HN 0.584 nan 8.270 nan 0.000 0.517 370 H N -1.412 117.576 119.070 -0.136 0.000 2.777 370 H HA 0.242 4.798 4.556 0.000 0.000 0.244 370 H C 0.456 175.744 175.328 -0.067 0.000 1.185 370 H CA 0.268 56.268 56.048 -0.079 0.000 0.945 370 H CB 0.876 30.596 29.762 -0.070 0.000 1.994 370 H HN 0.239 nan 8.280 nan 0.000 0.638 371 G N 1.560 110.345 108.800 -0.026 0.000 2.273 371 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 371 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 371 G C 0.745 175.641 174.900 -0.007 0.000 1.047 371 G CA 0.320 45.407 45.100 -0.022 0.000 0.869 371 G HN 0.662 nan 8.290 nan 0.000 0.502 372 G N -0.678 108.110 108.800 -0.019 0.000 2.562 372 G HA2 0.573 4.533 3.960 0.000 0.000 0.275 372 G HA3 0.573 4.533 3.960 0.000 0.000 0.275 372 G C 0.611 175.534 174.900 0.038 0.000 1.196 372 G CA 0.689 45.795 45.100 0.010 0.000 0.908 372 G HN 1.304 nan 8.290 nan 0.000 0.524 373 S N -0.992 114.748 115.700 0.067 0.000 2.558 373 S HA 0.153 4.623 4.470 0.000 0.000 0.293 373 S C -0.570 174.152 174.600 0.204 0.000 1.292 373 S CA 0.021 58.278 58.200 0.095 0.000 1.063 373 S CB -0.129 63.111 63.200 0.067 0.000 0.831 373 S HN 0.559 nan 8.310 nan 0.000 0.499 374 F N 3.867 123.798 119.950 -0.033 0.000 2.824 374 F HA 0.320 4.847 4.527 0.000 0.000 0.368 374 F C -0.287 175.446 175.800 -0.112 0.000 1.398 374 F CA -0.627 57.345 58.000 -0.047 0.000 1.142 374 F CB 0.477 39.361 39.000 -0.193 0.000 1.997 374 F HN 0.504 nan 8.300 nan 0.000 0.598 375 E N 3.066 123.164 120.200 -0.170 0.000 2.765 375 E HA -0.015 4.335 4.350 0.000 0.000 0.256 375 E C -2.282 174.007 176.600 -0.517 0.000 0.935 375 E CA -1.341 54.891 56.400 -0.280 0.000 0.954 375 E CB 0.272 29.842 29.700 -0.217 0.000 0.908 375 E HN 0.203 nan 8.360 nan 0.000 0.500 376 P HA 0.042 nan 4.420 nan 0.000 0.260 376 P C 0.382 177.462 177.300 -0.368 0.000 1.207 376 P CA 0.992 63.507 63.100 -0.974 0.000 0.780 376 P CB 0.374 31.650 31.700 -0.707 0.000 0.789 377 G N 2.501 111.193 108.800 -0.179 0.000 2.149 377 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 377 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 377 G C 0.267 175.089 174.900 -0.130 0.000 1.018 377 G CA -0.504 44.565 45.100 -0.053 0.000 0.728 377 G HN 0.655 nan 8.290 nan 0.000 0.508 378 N N 1.126 119.689 118.700 -0.228 0.000 2.427 378 N HA 0.231 4.971 4.740 0.000 0.000 0.269 378 N C 0.015 175.373 175.510 -0.253 0.000 1.235 378 N CA -1.488 51.391 53.050 -0.285 0.000 0.934 378 N CB 1.149 39.380 38.487 -0.427 0.000 1.121 378 N HN 0.148 nan 8.380 nan 0.000 0.480 379 P HA -0.184 nan 4.420 nan 0.000 0.217 379 P C 0.732 177.947 177.300 -0.141 0.000 1.148 379 P CA 1.262 64.290 63.100 -0.121 0.000 0.828 379 P CB 0.053 31.692 31.700 -0.101 0.000 0.783 380 A N -1.404 121.238 122.820 -0.298 0.000 2.125 380 A HA -0.098 4.222 4.320 0.000 0.000 0.219 380 A C 1.362 178.841 177.584 -0.175 0.000 1.156 380 A CA 1.098 52.935 52.037 -0.333 0.000 0.671 380 A CB -1.158 17.499 19.000 -0.573 0.000 0.794 380 A HN 0.112 nan 8.150 nan 0.000 0.459 381 F N -0.866 119.003 119.950 -0.136 0.000 2.661 381 F HA 0.509 5.036 4.527 0.000 0.000 0.306 381 F C 1.184 176.890 175.800 -0.157 0.000 1.094 381 F CA -1.028 56.875 58.000 -0.161 0.000 1.254 381 F CB -0.770 37.984 39.000 -0.409 0.000 1.040 381 F HN 0.158 nan 8.300 nan 0.000 0.562 382 A N 0.333 123.179 122.820 0.043 0.000 2.445 382 A HA 0.379 4.699 4.320 0.000 0.000 0.242 382 A C -0.061 177.568 177.584 0.076 0.000 1.075 382 A CA -0.223 51.816 52.037 0.002 0.000 0.777 382 A CB -0.088 18.987 19.000 0.125 0.000 1.013 382 A HN 0.055 nan 8.150 nan 0.000 0.493 383 F N 0.860 120.836 119.950 0.044 0.000 2.545 383 F HA 0.473 5.000 4.527 0.000 0.000 0.348 383 F C 1.335 177.236 175.800 0.169 0.000 1.163 383 F CA 0.819 58.778 58.000 -0.067 0.000 1.331 383 F CB -0.116 38.496 39.000 -0.647 0.000 1.138 383 F HN 1.127 nan 8.300 nan 0.000 0.602 384 G N 0.819 109.870 108.800 0.418 0.000 2.392 384 G HA2 0.031 3.991 3.960 0.000 0.000 0.677 384 G HA3 0.031 3.991 3.960 0.000 0.000 0.677 384 G C -1.506 173.591 174.900 0.328 0.000 1.334 384 G CA -1.342 43.963 45.100 0.342 0.000 0.961 384 G HN 0.638 nan 8.290 nan 0.000 0.616 385 L N 1.207 122.543 121.223 0.188 0.000 2.426 385 L HA 0.385 4.725 4.340 0.000 0.000 0.271 385 L C -1.475 175.501 176.870 0.176 0.000 1.169 385 L CA -1.451 53.477 54.840 0.146 0.000 0.836 385 L CB 0.333 42.401 42.059 0.014 0.000 1.112 385 L HN 0.396 nan 8.230 nan 0.000 0.465 386 P HA 0.122 nan 4.420 nan 0.000 0.272 386 P C 0.035 177.387 177.300 0.087 0.000 1.223 386 P CA -0.591 62.593 63.100 0.140 0.000 0.784 386 P CB 0.539 32.321 31.700 0.137 0.000 0.923 387 K N 1.001 121.441 120.400 0.067 0.000 2.127 387 K HA -0.083 4.238 4.320 0.000 0.000 0.208 387 K C 1.115 177.733 176.600 0.029 0.000 1.047 387 K CA 0.951 57.264 56.287 0.042 0.000 0.927 387 K CB -1.640 30.878 32.500 0.030 0.000 0.716 387 K HN 0.563 nan 8.250 nan 0.000 0.450 388 V N 0.000 119.933 119.914 0.032 0.000 2.409 388 V HA 0.000 4.120 4.120 0.000 0.000 0.244 388 V CA 0.000 62.312 62.300 0.019 0.000 1.235 388 V CB 0.000 31.837 31.823 0.023 0.000 1.184 388 V HN 0.000 nan 8.190 nan 0.000 0.556