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 3gh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLYYRPGSA PCRSVLMTAK ALGVEFDKKT IINTRAREQF TPEYLKINPQ DATA SEQUENCE HTIPTLHDHG FALWESRAIM VYLVEKYGKD DKLFPKDVQK QALINQRLYF DATA SEQUENCE DMGTLYKSFS EYYYPQIFLK KPANEENYKK IEVAFEFLNT FLEGQTYSAG DATA SEQUENCE GDYSLADIAF LATVSTFDVA GFDFKRYANV ARWYENAKKL TPGWEENWAG DATA SEQUENCE CQEFRKYFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.670 32.600 0.116 0.000 1.302 2 D N 2.075 122.488 120.400 0.022 0.000 2.278 2 D HA 0.680 5.321 4.640 0.002 0.000 0.245 2 D C -1.943 174.220 176.300 -0.229 0.000 1.052 2 D CA -0.274 53.654 54.000 -0.120 0.000 0.834 2 D CB 2.231 42.940 40.800 -0.151 0.000 1.194 2 D HN 0.686 nan 8.370 nan 0.000 0.481 3 L N 4.981 125.927 121.223 -0.461 0.000 2.296 3 L HA 0.425 4.767 4.340 0.002 0.000 0.286 3 L C -1.530 175.113 176.870 -0.377 0.000 1.023 3 L CA -0.488 54.021 54.840 -0.552 0.000 0.812 3 L CB 0.786 42.125 42.059 -1.200 0.000 1.223 3 L HN 0.272 nan 8.230 nan 0.000 0.421 4 Y N 6.351 126.669 120.300 0.030 0.000 2.335 4 Y HA 0.566 5.118 4.550 0.002 0.000 0.339 4 Y C -0.317 175.715 175.900 0.221 0.000 0.987 4 Y CA -0.144 58.062 58.100 0.177 0.000 1.140 4 Y CB 0.889 39.503 38.460 0.257 0.000 1.173 4 Y HN 0.645 nan 8.280 nan 0.000 0.486 5 Y N -0.245 120.089 120.300 0.056 0.000 2.788 5 Y HA 0.807 5.358 4.550 0.002 0.000 0.335 5 Y C -1.645 174.256 175.900 0.003 0.000 1.287 5 Y CA -1.842 56.261 58.100 0.004 0.000 1.068 5 Y CB 1.539 39.963 38.460 -0.060 0.000 1.340 5 Y HN 0.388 nan 8.280 nan 0.000 0.449 6 R N 0.626 120.995 120.500 -0.217 0.000 2.621 6 R HA 0.345 4.686 4.340 0.002 0.000 0.284 6 R C -2.585 173.655 176.300 -0.100 0.000 0.998 6 R CA -2.009 53.883 56.100 -0.346 0.000 0.895 6 R CB 2.331 32.564 30.300 -0.113 0.000 1.195 6 R HN 0.406 nan 8.270 nan 0.000 0.450 7 P HA -0.102 nan 4.420 nan 0.000 0.218 7 P C 1.124 178.470 177.300 0.077 0.000 1.149 7 P CA 1.084 64.241 63.100 0.095 0.000 0.817 7 P CB 0.290 32.021 31.700 0.051 0.000 0.785 8 G N -0.847 108.000 108.800 0.078 0.000 2.484 8 G HA2 -0.118 3.843 3.960 0.002 0.000 0.218 8 G HA3 -0.118 3.843 3.960 0.002 0.000 0.218 8 G C 0.656 175.660 174.900 0.173 0.000 1.130 8 G CA 0.144 45.349 45.100 0.176 0.000 0.784 8 G HN 0.361 nan 8.290 nan 0.000 0.543 9 S N 0.447 116.226 115.700 0.132 0.000 2.481 9 S HA 0.495 4.966 4.470 0.002 0.000 0.276 9 S C 1.705 176.275 174.600 -0.049 0.000 1.247 9 S CA 0.291 58.538 58.200 0.078 0.000 1.053 9 S CB 1.208 64.467 63.200 0.098 0.000 0.925 9 S HN 0.440 nan 8.310 nan 0.000 0.491 10 A N 8.004 130.705 122.820 -0.197 0.000 1.883 10 A HA 0.025 4.346 4.320 0.002 0.000 0.217 10 A C -0.176 177.268 177.584 -0.232 0.000 1.186 10 A CA 1.394 53.263 52.037 -0.281 0.000 0.624 10 A CB -1.606 17.082 19.000 -0.519 0.000 0.822 10 A HN 0.794 nan 8.150 nan 0.000 0.444 11 P HA -0.083 nan 4.420 nan 0.000 0.219 11 P C 1.398 178.668 177.300 -0.049 0.000 1.150 11 P CA 1.221 64.223 63.100 -0.163 0.000 0.814 11 P CB -0.386 31.231 31.700 -0.140 0.000 0.787 12 C N -0.014 119.285 119.300 -0.003 0.000 2.446 12 C HA 0.007 4.468 4.460 0.002 0.000 0.277 12 C C 2.899 177.920 174.990 0.052 0.000 1.275 12 C CA 0.563 59.618 59.018 0.063 0.000 1.727 12 C CB -1.583 26.253 27.740 0.160 0.000 2.010 12 C HN 0.253 nan 8.230 nan 0.000 0.486 13 R N 1.576 122.097 120.500 0.036 0.000 2.120 13 R HA -0.124 4.218 4.340 0.002 0.000 0.234 13 R C 2.415 178.748 176.300 0.054 0.000 1.123 13 R CA 1.787 57.914 56.100 0.045 0.000 0.975 13 R CB -0.400 29.916 30.300 0.026 0.000 0.866 13 R HN 0.738 nan 8.270 nan 0.000 0.446 14 S N 0.200 115.917 115.700 0.028 0.000 2.368 14 S HA -0.091 4.380 4.470 0.002 0.000 0.225 14 S C 2.118 176.753 174.600 0.057 0.000 1.030 14 S CA 1.193 59.419 58.200 0.043 0.000 0.999 14 S CB -0.491 62.704 63.200 -0.008 0.000 0.844 14 S HN 0.049 nan 8.310 nan 0.000 0.459 15 V N 2.294 122.238 119.914 0.049 0.000 2.307 15 V HA -0.101 4.020 4.120 0.002 0.000 0.245 15 V C 2.602 178.776 176.094 0.132 0.000 1.045 15 V CA 1.788 64.139 62.300 0.085 0.000 1.024 15 V CB -0.890 30.967 31.823 0.056 0.000 0.651 15 V HN 0.456 nan 8.190 nan 0.000 0.449 16 L N -1.171 120.108 121.223 0.094 0.000 2.042 16 L HA -0.243 4.098 4.340 0.002 0.000 0.210 16 L C 2.566 179.502 176.870 0.111 0.000 1.076 16 L CA 1.827 56.734 54.840 0.112 0.000 0.749 16 L CB -0.500 41.587 42.059 0.047 0.000 0.893 16 L HN 0.302 nan 8.230 nan 0.000 0.432 17 M N -1.022 118.644 119.600 0.111 0.000 2.159 17 M HA -0.179 4.302 4.480 0.002 0.000 0.263 17 M C 2.296 178.670 176.300 0.124 0.000 1.063 17 M CA 1.844 57.223 55.300 0.132 0.000 1.110 17 M CB -0.570 32.136 32.600 0.177 0.000 1.374 17 M HN 0.270 nan 8.290 nan 0.000 0.411 18 T N 0.800 115.424 114.554 0.116 0.000 2.708 18 T HA -0.105 4.247 4.350 0.002 0.000 0.266 18 T C 1.898 176.637 174.700 0.066 0.000 1.037 18 T CA 1.557 63.717 62.100 0.100 0.000 1.146 18 T CB -0.387 68.535 68.868 0.090 0.000 0.865 18 T HN 0.498 nan 8.240 nan 0.000 0.435 19 A N 1.766 124.623 122.820 0.062 0.000 1.883 19 A HA -0.180 4.141 4.320 0.002 0.000 0.217 19 A C 2.190 179.730 177.584 -0.073 0.000 1.186 19 A CA 2.251 54.249 52.037 -0.065 0.000 0.624 19 A CB -0.586 18.324 19.000 -0.151 0.000 0.822 19 A HN 0.400 nan 8.150 nan 0.000 0.444 20 K N 0.209 120.603 120.400 -0.010 0.000 2.057 20 K HA -0.013 4.308 4.320 0.002 0.000 0.207 20 K C 1.957 178.558 176.600 0.001 0.000 1.049 20 K CA 1.758 58.042 56.287 -0.006 0.000 0.931 20 K CB -0.641 31.879 32.500 0.033 0.000 0.714 20 K HN 0.331 nan 8.250 nan 0.000 0.440 21 A N 0.268 123.106 122.820 0.030 0.000 1.972 21 A HA -0.066 4.255 4.320 0.002 0.000 0.219 21 A C 2.005 179.593 177.584 0.008 0.000 1.169 21 A CA 1.530 53.585 52.037 0.029 0.000 0.635 21 A CB -0.493 18.556 19.000 0.082 0.000 0.810 21 A HN 0.340 nan 8.150 nan 0.000 0.446 22 L N -1.534 119.688 121.223 -0.003 0.000 2.567 22 L HA 0.230 4.572 4.340 0.002 0.000 0.225 22 L C 1.544 178.390 176.870 -0.039 0.000 1.119 22 L CA 0.422 55.256 54.840 -0.011 0.000 0.871 22 L CB -0.116 41.941 42.059 -0.003 0.000 1.036 22 L HN 0.539 nan 8.230 nan 0.000 0.459 23 G N 1.013 109.777 108.800 -0.059 0.000 2.221 23 G HA2 -0.241 3.720 3.960 0.002 0.000 0.265 23 G HA3 -0.241 3.720 3.960 0.002 0.000 0.265 23 G C 0.059 174.878 174.900 -0.135 0.000 1.041 23 G CA 0.099 45.151 45.100 -0.079 0.000 0.807 23 G HN 0.122 nan 8.290 nan 0.000 0.502 24 V N 0.209 119.999 119.914 -0.207 0.000 2.465 24 V HA 0.458 4.580 4.120 0.002 0.000 0.279 24 V C 0.514 176.321 176.094 -0.478 0.000 1.045 24 V CA -0.297 61.783 62.300 -0.367 0.000 0.938 24 V CB 1.614 33.160 31.823 -0.462 0.000 0.986 24 V HN 0.431 nan 8.190 nan 0.000 0.467 25 E N 3.622 123.548 120.200 -0.458 0.000 2.183 25 E HA 0.474 4.825 4.350 0.002 0.000 0.271 25 E C -1.378 174.922 176.600 -0.500 0.000 0.919 25 E CA -0.493 55.663 56.400 -0.406 0.000 0.781 25 E CB 1.970 31.550 29.700 -0.200 0.000 1.140 25 E HN 0.523 nan 8.360 nan 0.000 0.402 26 F N 2.019 121.885 119.950 -0.140 0.000 2.411 26 F HA 0.112 4.640 4.527 0.002 0.000 0.355 26 F C 1.260 176.987 175.800 -0.122 0.000 1.117 26 F CA -0.496 57.416 58.000 -0.147 0.000 1.139 26 F CB 0.856 39.756 39.000 -0.167 0.000 1.120 26 F HN 0.457 nan 8.300 nan 0.000 0.493 27 D N 1.904 122.331 120.400 0.045 0.000 2.178 27 D HA -0.082 4.559 4.640 0.002 0.000 0.201 27 D C 0.227 176.531 176.300 0.006 0.000 0.980 27 D CA 1.544 55.546 54.000 0.003 0.000 0.842 27 D CB 0.152 40.939 40.800 -0.022 0.000 0.948 27 D HN 0.445 nan 8.370 nan 0.000 0.472 28 K N -0.011 120.390 120.400 0.001 0.000 2.427 28 K HA 0.428 4.749 4.320 0.002 0.000 0.252 28 K C -0.611 175.934 176.600 -0.092 0.000 0.931 28 K CA -0.582 55.679 56.287 -0.044 0.000 0.793 28 K CB 2.680 35.135 32.500 -0.075 0.000 1.211 28 K HN -0.262 nan 8.250 nan 0.000 0.426 29 K N 1.641 122.001 120.400 -0.068 0.000 2.413 29 K HA 0.351 4.673 4.320 0.002 0.000 0.257 29 K C -1.155 175.480 176.600 0.059 0.000 0.946 29 K CA -0.591 55.649 56.287 -0.078 0.000 0.823 29 K CB 2.103 34.559 32.500 -0.073 0.000 1.109 29 K HN 0.414 nan 8.250 nan 0.000 0.427 30 T N 3.527 118.108 114.554 0.046 0.000 2.815 30 T HA 0.397 4.749 4.350 0.002 0.000 0.289 30 T C 0.130 174.868 174.700 0.064 0.000 1.000 30 T CA -0.616 61.503 62.100 0.032 0.000 0.958 30 T CB 0.515 69.316 68.868 -0.110 0.000 0.944 30 T HN 0.362 nan 8.240 nan 0.000 0.442 31 I N 4.310 124.822 120.570 -0.097 0.000 2.396 31 I HA 0.206 4.377 4.170 0.002 0.000 0.289 31 I C 0.085 176.109 176.117 -0.155 0.000 1.056 31 I CA -0.565 60.538 61.300 -0.328 0.000 1.365 31 I CB 0.496 38.286 38.000 -0.350 0.000 1.407 31 I HN 0.353 nan 8.210 nan 0.000 0.509 32 I N 6.433 126.910 120.570 -0.155 0.000 2.352 32 I HA 0.082 4.253 4.170 0.002 0.000 0.290 32 I C 0.432 176.459 176.117 -0.150 0.000 1.036 32 I CA -0.150 61.063 61.300 -0.144 0.000 1.336 32 I CB 0.684 38.559 38.000 -0.208 0.000 1.407 32 I HN 0.544 nan 8.210 nan 0.000 0.497 33 N N 5.230 123.855 118.700 -0.126 0.000 2.448 33 N HA 0.031 4.772 4.740 0.002 0.000 0.250 33 N C 1.159 176.607 175.510 -0.103 0.000 1.136 33 N CA 0.022 53.013 53.050 -0.099 0.000 0.953 33 N CB 0.793 39.234 38.487 -0.076 0.000 1.251 33 N HN 0.657 nan 8.380 nan 0.000 0.502 34 T N 1.113 115.608 114.554 -0.098 0.000 2.985 34 T HA 0.016 4.368 4.350 0.002 0.000 0.266 34 T C 1.689 176.349 174.700 -0.066 0.000 1.076 34 T CA 0.590 62.635 62.100 -0.092 0.000 1.135 34 T CB 0.138 68.945 68.868 -0.101 0.000 0.890 34 T HN 0.376 nan 8.240 nan 0.000 0.480 35 R N 1.584 122.045 120.500 -0.065 0.000 2.083 35 R HA 0.095 4.436 4.340 0.002 0.000 0.237 35 R C 2.597 178.863 176.300 -0.057 0.000 1.137 35 R CA 1.468 57.532 56.100 -0.060 0.000 0.951 35 R CB -0.646 29.631 30.300 -0.039 0.000 0.851 35 R HN 0.512 nan 8.270 nan 0.000 0.434 36 A N 0.997 123.785 122.820 -0.054 0.000 2.259 36 A HA 0.012 4.334 4.320 0.002 0.000 0.208 36 A C 0.118 177.675 177.584 -0.045 0.000 1.201 36 A CA -0.081 51.925 52.037 -0.052 0.000 0.824 36 A CB -0.239 18.732 19.000 -0.049 0.000 0.838 36 A HN 0.318 nan 8.150 nan 0.000 0.485 37 R N -0.648 119.837 120.500 -0.026 0.000 3.516 37 R HA -0.224 4.117 4.340 0.002 0.000 0.271 37 R C 0.208 176.533 176.300 0.042 0.000 1.098 37 R CA 1.032 57.173 56.100 0.068 0.000 0.732 37 R CB -2.278 28.025 30.300 0.004 0.000 1.152 37 R HN 0.762 nan 8.270 nan 0.000 0.455 38 E N 1.104 121.260 120.200 -0.073 0.000 2.265 38 E HA -0.205 4.146 4.350 0.002 0.000 0.196 38 E C 2.042 178.467 176.600 -0.292 0.000 0.996 38 E CA 1.242 57.558 56.400 -0.139 0.000 0.832 38 E CB 0.030 29.639 29.700 -0.152 0.000 0.756 38 E HN 0.533 nan 8.360 nan 0.000 0.491 39 Q N -0.025 119.521 119.800 -0.424 0.000 2.435 39 Q HA -0.105 4.237 4.340 0.002 0.000 0.207 39 Q C 1.054 176.763 176.000 -0.486 0.000 0.956 39 Q CA 1.030 56.372 55.803 -0.769 0.000 0.917 39 Q CB -0.146 28.146 28.738 -0.744 0.000 0.997 39 Q HN 0.347 nan 8.270 nan 0.000 0.497 40 F N 2.520 122.333 119.950 -0.230 0.000 2.727 40 F HA 0.104 4.632 4.527 0.002 0.000 0.302 40 F C 1.059 176.796 175.800 -0.104 0.000 1.097 40 F CA 0.162 58.048 58.000 -0.189 0.000 1.330 40 F CB 0.317 39.171 39.000 -0.243 0.000 1.084 40 F HN -0.025 nan 8.300 nan 0.000 0.578 41 T N -1.791 112.795 114.554 0.052 0.000 2.932 41 T HA 0.020 4.372 4.350 0.002 0.000 0.312 41 T C -1.638 173.082 174.700 0.034 0.000 1.071 41 T CA -1.334 60.788 62.100 0.037 0.000 1.128 41 T CB 1.047 69.927 68.868 0.021 0.000 0.984 41 T HN -0.131 nan 8.240 nan 0.000 0.549 42 P HA -0.073 nan 4.420 nan 0.000 0.218 42 P C 1.257 178.546 177.300 -0.019 0.000 1.148 42 P CA 1.005 64.106 63.100 0.001 0.000 0.822 42 P CB 0.072 31.773 31.700 0.002 0.000 0.784 43 E N -1.959 118.236 120.200 -0.008 0.000 2.072 43 E HA -0.186 4.166 4.350 0.002 0.000 0.191 43 E C 1.930 178.474 176.600 -0.093 0.000 0.985 43 E CA 1.043 57.426 56.400 -0.029 0.000 0.801 43 E CB -1.085 28.620 29.700 0.009 0.000 0.750 43 E HN 0.332 nan 8.360 nan 0.000 0.452 44 Y N 0.600 120.780 120.300 -0.200 0.000 2.220 44 Y HA -0.075 4.476 4.550 0.002 0.000 0.291 44 Y C 1.764 177.467 175.900 -0.328 0.000 1.129 44 Y CA 1.221 59.127 58.100 -0.323 0.000 1.161 44 Y CB -0.011 38.260 38.460 -0.315 0.000 0.997 44 Y HN -0.031 nan 8.280 nan 0.000 0.522 45 L N 0.204 121.352 121.223 -0.125 0.000 2.131 45 L HA -0.236 4.105 4.340 0.002 0.000 0.210 45 L C 2.480 179.208 176.870 -0.237 0.000 1.092 45 L CA 1.587 56.320 54.840 -0.178 0.000 0.759 45 L CB -0.512 41.507 42.059 -0.067 0.000 0.903 45 L HN 0.138 nan 8.230 nan 0.000 0.435 46 K N 0.773 121.050 120.400 -0.204 0.000 2.147 46 K HA -0.151 4.170 4.320 0.002 0.000 0.205 46 K C 1.968 178.409 176.600 -0.266 0.000 1.049 46 K CA 1.205 57.385 56.287 -0.179 0.000 0.936 46 K CB 0.052 32.483 32.500 -0.115 0.000 0.722 46 K HN 0.293 nan 8.250 nan 0.000 0.446 47 I N 0.151 120.449 120.570 -0.453 0.000 2.339 47 I HA -0.113 4.058 4.170 0.002 0.000 0.245 47 I C 0.710 176.465 176.117 -0.603 0.000 1.096 47 I CA 0.356 61.292 61.300 -0.606 0.000 1.408 47 I CB 0.061 37.507 38.000 -0.923 0.000 1.092 47 I HN 0.092 nan 8.210 nan 0.000 0.423 48 N N 1.016 119.219 118.700 -0.828 0.000 2.609 48 N HA 0.188 4.930 4.740 0.002 0.000 0.268 48 N C -2.136 172.860 175.510 -0.856 0.000 1.106 48 N CA -2.229 50.138 53.050 -1.139 0.000 0.823 48 N CB 1.391 39.089 38.487 -1.314 0.000 1.263 48 N HN -0.158 nan 8.380 nan 0.000 0.533 49 P HA -0.135 nan 4.420 nan 0.000 0.225 49 P C 0.766 177.832 177.300 -0.390 0.000 1.148 49 P CA 0.936 63.825 63.100 -0.352 0.000 0.779 49 P CB 0.539 32.131 31.700 -0.181 0.000 0.780 50 Q N -0.008 119.390 119.800 -0.669 0.000 2.444 50 Q HA -0.082 4.260 4.340 0.002 0.000 0.206 50 Q C -0.049 175.351 176.000 -1.001 0.000 0.948 50 Q CA 0.127 55.509 55.803 -0.701 0.000 0.946 50 Q CB -0.904 27.520 28.738 -0.523 0.000 1.027 50 Q HN 0.448 nan 8.270 nan 0.000 0.513 51 H N -2.085 116.693 119.070 -0.486 0.000 2.527 51 H HA -0.179 4.378 4.556 0.002 0.000 0.321 51 H C -1.047 174.103 175.328 -0.297 0.000 1.092 51 H CA 0.959 56.792 56.048 -0.358 0.000 1.118 51 H CB -2.672 26.700 29.762 -0.650 0.000 1.536 51 H HN 0.188 nan 8.280 nan 0.000 0.407 52 T N -1.329 113.078 114.554 -0.245 0.000 2.942 52 T HA 0.726 5.077 4.350 0.002 0.000 0.289 52 T C 0.682 175.386 174.700 0.008 0.000 1.044 52 T CA -0.695 61.329 62.100 -0.126 0.000 1.023 52 T CB 2.519 71.314 68.868 -0.122 0.000 1.123 52 T HN 0.801 nan 8.240 nan 0.000 0.512 53 I N -1.196 119.394 120.570 0.032 0.000 2.646 53 I HA 0.704 4.875 4.170 0.002 0.000 0.299 53 I C -2.766 173.402 176.117 0.085 0.000 1.036 53 I CA -3.078 58.278 61.300 0.092 0.000 1.074 53 I CB 2.220 40.266 38.000 0.076 0.000 1.258 53 I HN 0.407 nan 8.210 nan 0.000 0.430 54 P HA 0.274 nan 4.420 nan 0.000 0.278 54 P C -0.740 176.649 177.300 0.148 0.000 1.238 54 P CA -0.025 63.150 63.100 0.125 0.000 0.794 54 P CB 1.319 33.064 31.700 0.075 0.000 0.955 55 T N 2.425 117.088 114.554 0.181 0.000 2.861 55 T HA 0.427 4.778 4.350 0.002 0.000 0.287 55 T C -0.654 174.148 174.700 0.169 0.000 1.003 55 T CA -0.371 61.821 62.100 0.153 0.000 0.977 55 T CB 1.031 69.900 68.868 0.002 0.000 0.996 55 T HN 0.227 nan 8.240 nan 0.000 0.448 56 L N 3.057 124.340 121.223 0.101 0.000 2.317 56 L HA 0.514 4.855 4.340 0.002 0.000 0.281 56 L C -0.687 176.276 176.870 0.154 0.000 1.024 56 L CA -0.399 54.502 54.840 0.102 0.000 0.810 56 L CB 1.130 43.248 42.059 0.097 0.000 1.240 56 L HN 0.754 nan 8.230 nan 0.000 0.427 57 H N 3.389 122.513 119.070 0.091 0.000 2.708 57 H HA 0.318 4.875 4.556 0.002 0.000 0.320 57 H C -1.468 173.919 175.328 0.098 0.000 0.991 57 H CA -0.667 55.428 56.048 0.078 0.000 1.243 57 H CB 1.254 31.108 29.762 0.152 0.000 1.446 57 H HN 0.621 nan 8.280 nan 0.000 0.502 58 D N 4.208 124.714 120.400 0.176 0.000 2.408 58 D HA 0.123 4.765 4.640 0.002 0.000 0.261 58 D C -0.608 175.805 176.300 0.189 0.000 1.190 58 D CA -0.329 53.784 54.000 0.188 0.000 0.910 58 D CB -0.178 40.907 40.800 0.476 0.000 1.097 58 D HN 0.883 nan 8.370 nan 0.000 0.522 59 H N 2.220 121.307 119.070 0.029 0.000 2.677 59 H HA -0.182 4.375 4.556 0.002 0.000 0.321 59 H C 1.376 176.715 175.328 0.018 0.000 1.171 59 H CA 1.088 57.143 56.048 0.012 0.000 1.139 59 H CB -0.903 28.907 29.762 0.081 0.000 1.515 59 H HN 0.751 nan 8.280 nan 0.000 0.423 60 G N -0.556 108.221 108.800 -0.040 0.000 2.225 60 G HA2 -0.355 3.607 3.960 0.002 0.000 0.254 60 G HA3 -0.355 3.607 3.960 0.002 0.000 0.254 60 G C 0.155 175.225 174.900 0.284 0.000 0.988 60 G CA 0.157 45.318 45.100 0.101 0.000 0.625 60 G HN 0.548 nan 8.290 nan 0.000 0.527 61 F N 2.662 122.696 119.950 0.139 0.000 2.424 61 F HA 0.713 5.241 4.527 0.002 0.000 0.356 61 F C 0.352 176.282 175.800 0.217 0.000 1.110 61 F CA -0.816 57.266 58.000 0.136 0.000 1.161 61 F CB 0.903 39.951 39.000 0.080 0.000 1.115 61 F HN 0.475 nan 8.300 nan 0.000 0.507 62 A N 6.787 129.365 122.820 -0.403 0.000 2.324 62 A HA 0.771 5.093 4.320 0.002 0.000 0.330 62 A C -1.870 175.255 177.584 -0.765 0.000 1.165 62 A CA -0.661 51.166 52.037 -0.350 0.000 0.813 62 A CB 1.207 20.105 19.000 -0.170 0.000 1.197 62 A HN 0.840 nan 8.150 nan 0.000 0.484 63 L N 1.984 122.938 121.223 -0.448 0.000 2.482 63 L HA 0.874 5.215 4.340 0.002 0.000 0.263 63 L C -1.133 175.719 176.870 -0.029 0.000 0.957 63 L CA -0.221 54.323 54.840 -0.492 0.000 0.836 63 L CB 1.540 43.225 42.059 -0.623 0.000 1.324 63 L HN 0.964 nan 8.230 nan 0.000 0.406 64 W N 2.379 123.544 121.300 -0.226 0.000 3.274 64 W HA 0.836 5.498 4.660 0.002 0.000 0.353 64 W C -1.051 175.405 176.519 -0.104 0.000 1.147 64 W CA -0.784 56.474 57.345 -0.144 0.000 1.054 64 W CB 0.638 30.012 29.460 -0.143 0.000 1.510 64 W HN 0.616 nan 8.180 nan 0.000 0.602 65 E N 0.497 120.774 120.200 0.129 0.000 7.319 65 E HA -0.201 4.151 4.350 0.002 0.000 0.251 65 E C 1.196 177.786 176.600 -0.017 0.000 0.944 65 E CA 0.914 57.324 56.400 0.017 0.000 1.530 65 E CB -1.069 28.582 29.700 -0.082 0.000 0.918 65 E HN 0.766 nan 8.360 nan 0.000 0.271 66 S N 3.159 118.856 115.700 -0.005 0.000 2.380 66 S HA -0.280 4.192 4.470 0.002 0.000 0.229 66 S C 1.538 176.105 174.600 -0.055 0.000 1.043 66 S CA 1.683 59.869 58.200 -0.022 0.000 1.038 66 S CB -0.082 63.092 63.200 -0.043 0.000 0.872 66 S HN 0.566 nan 8.310 nan 0.000 0.456 67 R N 1.335 121.776 120.500 -0.099 0.000 2.153 67 R HA 0.309 4.650 4.340 0.002 0.000 0.218 67 R C 2.716 178.918 176.300 -0.163 0.000 1.072 67 R CA 0.842 56.851 56.100 -0.152 0.000 0.990 67 R CB -0.575 29.599 30.300 -0.210 0.000 0.889 67 R HN 0.568 nan 8.270 nan 0.000 0.452 68 A N 1.338 124.079 122.820 -0.132 0.000 1.898 68 A HA -0.102 4.220 4.320 0.002 0.000 0.216 68 A C 2.096 179.660 177.584 -0.033 0.000 1.181 68 A CA 1.064 53.035 52.037 -0.110 0.000 0.620 68 A CB -0.368 18.550 19.000 -0.136 0.000 0.819 68 A HN 0.150 nan 8.150 nan 0.000 0.442 69 I N -0.733 119.831 120.570 -0.009 0.000 2.226 69 I HA -0.311 3.860 4.170 0.002 0.000 0.245 69 I C 2.697 178.891 176.117 0.128 0.000 1.100 69 I CA 1.536 62.893 61.300 0.095 0.000 1.374 69 I CB -0.337 37.713 38.000 0.084 0.000 1.057 69 I HN 0.340 nan 8.210 nan 0.000 0.413 70 M N -0.233 119.379 119.600 0.021 0.000 2.080 70 M HA -0.199 4.283 4.480 0.002 0.000 0.260 70 M C 2.397 178.648 176.300 -0.080 0.000 1.068 70 M CA 1.637 56.929 55.300 -0.013 0.000 1.109 70 M CB -0.479 32.081 32.600 -0.068 0.000 1.342 70 M HN 0.067 nan 8.290 nan 0.000 0.405 71 V N -0.717 119.072 119.914 -0.207 0.000 2.343 71 V HA -0.284 3.837 4.120 0.002 0.000 0.247 71 V C 2.160 178.187 176.094 -0.112 0.000 1.051 71 V CA 1.916 63.986 62.300 -0.383 0.000 1.036 71 V CB -0.869 30.585 31.823 -0.615 0.000 0.654 71 V HN 0.435 nan 8.190 nan 0.000 0.451 72 Y N 0.574 120.824 120.300 -0.084 0.000 2.128 72 Y HA -0.257 4.294 4.550 0.002 0.000 0.284 72 Y C 2.204 178.147 175.900 0.071 0.000 1.154 72 Y CA 1.767 59.878 58.100 0.018 0.000 1.149 72 Y CB -0.334 38.192 38.460 0.109 0.000 0.976 72 Y HN 0.151 nan 8.280 nan 0.000 0.505 73 L N -1.189 120.106 121.223 0.120 0.000 2.012 73 L HA -0.249 4.092 4.340 0.002 0.000 0.210 73 L C 2.380 179.266 176.870 0.025 0.000 1.073 73 L CA 1.353 56.263 54.840 0.115 0.000 0.748 73 L CB -0.860 41.307 42.059 0.180 0.000 0.891 73 L HN 0.136 nan 8.230 nan 0.000 0.431 74 V N -0.200 119.713 119.914 -0.003 0.000 2.295 74 V HA -0.271 3.850 4.120 0.002 0.000 0.246 74 V C 2.354 178.432 176.094 -0.027 0.000 1.049 74 V CA 1.863 64.168 62.300 0.008 0.000 1.024 74 V CB -0.496 31.349 31.823 0.036 0.000 0.648 74 V HN 0.459 nan 8.190 nan 0.000 0.447 75 E N -0.189 119.969 120.200 -0.070 0.000 2.106 75 E HA -0.239 4.113 4.350 0.002 0.000 0.192 75 E C 2.232 178.696 176.600 -0.227 0.000 0.984 75 E CA 1.322 57.667 56.400 -0.092 0.000 0.806 75 E CB -0.056 29.611 29.700 -0.056 0.000 0.750 75 E HN 0.528 nan 8.360 nan 0.000 0.458 76 K N -0.291 119.854 120.400 -0.424 0.000 2.128 76 K HA -0.042 4.279 4.320 0.002 0.000 0.202 76 K C 1.113 177.296 176.600 -0.694 0.000 1.050 76 K CA 0.878 56.746 56.287 -0.698 0.000 0.966 76 K CB 0.218 31.998 32.500 -1.200 0.000 0.759 76 K HN 0.090 nan 8.250 nan 0.000 0.454 77 Y N -0.248 119.945 120.300 -0.179 0.000 2.445 77 Y HA 0.315 4.867 4.550 0.003 0.000 0.247 77 Y C 0.913 176.763 175.900 -0.083 0.000 1.129 77 Y CA -0.481 57.548 58.100 -0.119 0.000 1.251 77 Y CB 0.854 39.241 38.460 -0.121 0.000 1.176 77 Y HN 0.018 nan 8.280 nan 0.000 0.522 78 G N 0.876 109.693 108.800 0.027 0.000 2.398 78 G HA2 0.050 4.012 3.960 0.002 0.000 0.246 78 G HA3 0.050 4.012 3.960 0.002 0.000 0.246 78 G C 0.509 175.413 174.900 0.006 0.000 1.289 78 G CA -0.330 44.784 45.100 0.022 0.000 0.869 78 G HN 0.332 nan 8.290 nan 0.000 0.543 79 K N 0.364 120.769 120.400 0.009 0.000 2.288 79 K HA 0.046 4.367 4.320 0.002 0.000 0.201 79 K C 0.337 176.935 176.600 -0.003 0.000 1.048 79 K CA 1.329 57.617 56.287 0.000 0.000 0.956 79 K CB 0.158 32.657 32.500 -0.000 0.000 0.746 79 K HN 0.840 nan 8.250 nan 0.000 0.461 80 D N -1.510 118.892 120.400 0.003 0.000 2.652 80 D HA 0.024 4.665 4.640 0.002 0.000 0.285 80 D C -0.616 175.695 176.300 0.017 0.000 1.173 80 D CA -0.858 53.144 54.000 0.004 0.000 0.981 80 D CB 0.587 41.389 40.800 0.002 0.000 1.440 80 D HN -0.114 nan 8.370 nan 0.000 0.485 81 D N -1.071 119.340 120.400 0.018 0.000 2.427 81 D HA 0.073 4.714 4.640 0.002 0.000 0.224 81 D C 0.704 177.030 176.300 0.044 0.000 1.157 81 D CA -0.287 53.737 54.000 0.040 0.000 0.828 81 D CB 0.147 40.959 40.800 0.020 0.000 0.974 81 D HN 0.370 nan 8.370 nan 0.000 0.498 82 K N 0.165 120.587 120.400 0.036 0.000 2.113 82 K HA -0.054 4.268 4.320 0.002 0.000 0.208 82 K C 1.807 178.445 176.600 0.063 0.000 1.047 82 K CA 1.025 57.331 56.287 0.033 0.000 0.928 82 K CB 0.009 32.522 32.500 0.022 0.000 0.716 82 K HN 0.231 nan 8.250 nan 0.000 0.446 83 L N -0.898 120.388 121.223 0.106 0.000 2.395 83 L HA -0.005 4.336 4.340 0.002 0.000 0.218 83 L C 0.418 177.425 176.870 0.229 0.000 1.130 83 L CA 0.243 55.174 54.840 0.152 0.000 0.826 83 L CB 0.263 42.416 42.059 0.156 0.000 0.941 83 L HN 0.059 nan 8.230 nan 0.000 0.451 84 F N 0.475 120.423 119.950 -0.003 0.000 2.946 84 F HA 0.392 4.921 4.527 0.003 0.000 0.375 84 F C -2.673 173.118 175.800 -0.016 0.000 1.320 84 F CA -2.487 55.504 58.000 -0.014 0.000 1.181 84 F CB 0.590 39.581 39.000 -0.014 0.000 2.051 84 F HN -0.242 nan 8.300 nan 0.000 0.622 85 P HA 0.142 nan 4.420 nan 0.000 0.269 85 P C 0.455 177.613 177.300 -0.236 0.000 1.215 85 P CA 0.001 63.009 63.100 -0.153 0.000 0.780 85 P CB 0.894 32.521 31.700 -0.122 0.000 0.898 86 K N 0.432 120.749 120.400 -0.138 0.000 2.283 86 K HA -0.084 4.237 4.320 0.002 0.000 0.202 86 K C 0.700 177.216 176.600 -0.139 0.000 1.048 86 K CA 0.591 56.801 56.287 -0.129 0.000 0.948 86 K CB -0.224 32.235 32.500 -0.068 0.000 0.742 86 K HN 0.599 nan 8.250 nan 0.000 0.458 87 D N 1.324 121.646 120.400 -0.130 0.000 2.581 87 D HA -0.091 4.551 4.640 0.002 0.000 0.238 87 D C 1.081 177.299 176.300 -0.136 0.000 1.145 87 D CA 0.037 53.970 54.000 -0.110 0.000 0.866 87 D CB 1.154 41.898 40.800 -0.094 0.000 1.151 87 D HN -0.210 nan 8.370 nan 0.000 0.500 88 V N 4.738 124.591 119.914 -0.101 0.000 2.343 88 V HA -0.271 3.850 4.120 0.002 0.000 0.247 88 V C 2.508 178.545 176.094 -0.094 0.000 1.051 88 V CA 1.716 63.959 62.300 -0.095 0.000 1.036 88 V CB -0.441 31.346 31.823 -0.060 0.000 0.654 88 V HN 0.626 nan 8.190 nan 0.000 0.451 89 Q N -0.436 119.316 119.800 -0.080 0.000 2.123 89 Q HA -0.163 4.178 4.340 0.002 0.000 0.199 89 Q C 2.351 178.299 176.000 -0.087 0.000 0.966 89 Q CA 1.132 56.893 55.803 -0.070 0.000 0.845 89 Q CB -0.151 28.555 28.738 -0.054 0.000 0.907 89 Q HN 0.611 nan 8.270 nan 0.000 0.439 90 K N 0.774 121.110 120.400 -0.107 0.000 2.057 90 K HA -0.167 4.155 4.320 0.002 0.000 0.207 90 K C 2.136 178.628 176.600 -0.181 0.000 1.049 90 K CA 1.161 57.375 56.287 -0.122 0.000 0.931 90 K CB -0.024 32.402 32.500 -0.123 0.000 0.714 90 K HN 0.215 nan 8.250 nan 0.000 0.440 91 Q N 0.058 119.690 119.800 -0.280 0.000 2.124 91 Q HA -0.137 4.205 4.340 0.002 0.000 0.202 91 Q C 2.176 178.082 176.000 -0.156 0.000 0.977 91 Q CA 1.418 56.962 55.803 -0.431 0.000 0.850 91 Q CB -0.129 28.265 28.738 -0.574 0.000 0.901 91 Q HN 0.347 nan 8.270 nan 0.000 0.429 92 A N 0.730 123.495 122.820 -0.093 0.000 1.898 92 A HA -0.170 4.151 4.320 0.002 0.000 0.216 92 A C 2.006 179.582 177.584 -0.014 0.000 1.181 92 A CA 1.073 53.097 52.037 -0.022 0.000 0.620 92 A CB -0.551 18.432 19.000 -0.028 0.000 0.819 92 A HN 0.355 nan 8.150 nan 0.000 0.442 93 L N 0.025 121.218 121.223 -0.050 0.000 2.017 93 L HA -0.092 4.249 4.340 0.002 0.000 0.208 93 L C 2.192 179.038 176.870 -0.040 0.000 1.073 93 L CA 1.760 56.561 54.840 -0.064 0.000 0.745 93 L CB -0.495 41.517 42.059 -0.078 0.000 0.894 93 L HN 0.422 nan 8.230 nan 0.000 0.432 94 I N -0.100 120.464 120.570 -0.011 0.000 2.226 94 I HA -0.303 3.868 4.170 0.002 0.000 0.245 94 I C 2.118 178.274 176.117 0.065 0.000 1.100 94 I CA 1.179 62.505 61.300 0.043 0.000 1.374 94 I CB -0.565 37.518 38.000 0.138 0.000 1.057 94 I HN 0.370 nan 8.210 nan 0.000 0.413 95 N N 0.484 119.256 118.700 0.120 0.000 2.120 95 N HA -0.235 4.506 4.740 0.002 0.000 0.188 95 N C 1.826 177.427 175.510 0.151 0.000 1.024 95 N CA 1.089 54.209 53.050 0.116 0.000 0.852 95 N CB -0.466 38.145 38.487 0.208 0.000 1.003 95 N HN 0.417 nan 8.380 nan 0.000 0.424 96 Q N 1.095 120.979 119.800 0.140 0.000 2.084 96 Q HA -0.112 4.230 4.340 0.002 0.000 0.202 96 Q C 1.534 177.618 176.000 0.140 0.000 0.978 96 Q CA 1.183 57.078 55.803 0.152 0.000 0.844 96 Q CB 0.068 28.812 28.738 0.010 0.000 0.898 96 Q HN 0.217 nan 8.270 nan 0.000 0.426 97 R N 0.297 120.818 120.500 0.035 0.000 2.092 97 R HA -0.030 4.312 4.340 0.002 0.000 0.231 97 R C 2.498 178.803 176.300 0.007 0.000 1.119 97 R CA 0.697 56.844 56.100 0.079 0.000 0.970 97 R CB -0.808 29.498 30.300 0.010 0.000 0.864 97 R HN 0.353 nan 8.270 nan 0.000 0.440 98 L N -0.763 120.395 121.223 -0.109 0.000 2.056 98 L HA -0.158 4.183 4.340 0.002 0.000 0.207 98 L C 2.257 179.043 176.870 -0.140 0.000 1.078 98 L CA 1.380 56.085 54.840 -0.225 0.000 0.749 98 L CB -0.561 41.312 42.059 -0.309 0.000 0.901 98 L HN 0.110 nan 8.230 nan 0.000 0.433 99 Y N -1.444 118.886 120.300 0.051 0.000 2.293 99 Y HA -0.284 4.268 4.550 0.002 0.000 0.291 99 Y C 2.396 178.375 175.900 0.132 0.000 1.137 99 Y CA 1.378 59.521 58.100 0.071 0.000 1.202 99 Y CB -0.312 38.185 38.460 0.062 0.000 0.990 99 Y HN 0.062 nan 8.280 nan 0.000 0.537 100 F N 1.233 121.311 119.950 0.213 0.000 2.102 100 F HA -0.245 4.283 4.527 0.002 0.000 0.298 100 F C 2.151 178.103 175.800 0.254 0.000 1.105 100 F CA 2.026 60.171 58.000 0.240 0.000 1.239 100 F CB -0.485 38.721 39.000 0.343 0.000 0.991 100 F HN 0.062 nan 8.300 nan 0.000 0.474 101 D N -0.011 120.608 120.400 0.364 0.000 2.104 101 D HA -0.289 4.352 4.640 0.002 0.000 0.194 101 D C 2.345 178.709 176.300 0.107 0.000 0.994 101 D CA 2.014 56.160 54.000 0.244 0.000 0.830 101 D CB -0.261 40.519 40.800 -0.033 0.000 0.959 101 D HN 0.436 nan 8.370 nan 0.000 0.452 102 M N -0.923 118.720 119.600 0.071 0.000 2.098 102 M HA 0.027 4.509 4.480 0.002 0.000 0.262 102 M C 1.991 178.344 176.300 0.089 0.000 1.072 102 M CA 2.025 57.378 55.300 0.089 0.000 1.133 102 M CB -0.063 32.579 32.600 0.071 0.000 1.344 102 M HN 0.148 nan 8.290 nan 0.000 0.414 103 G N -1.880 106.957 108.800 0.061 0.000 2.683 103 G HA2 0.005 3.966 3.960 0.002 0.000 0.213 103 G HA3 0.005 3.966 3.960 0.002 0.000 0.213 103 G C 1.049 175.917 174.900 -0.052 0.000 1.142 103 G CA 0.903 46.025 45.100 0.036 0.000 0.793 103 G HN 0.452 nan 8.290 nan 0.000 0.534 104 T N -0.091 114.341 114.554 -0.203 0.000 3.221 104 T HA 0.135 4.487 4.350 0.002 0.000 0.250 104 T C 1.899 176.400 174.700 -0.332 0.000 0.988 104 T CA 0.149 62.042 62.100 -0.345 0.000 1.163 104 T CB -0.200 68.254 68.868 -0.689 0.000 1.098 104 T HN 0.033 nan 8.240 nan 0.000 0.422 105 L N 0.444 121.395 121.223 -0.453 0.000 1.993 105 L HA 0.192 4.533 4.340 0.002 0.000 0.206 105 L C 2.193 179.148 176.870 0.142 0.000 1.074 105 L CA 1.742 56.473 54.840 -0.181 0.000 0.746 105 L CB -0.710 41.280 42.059 -0.115 0.000 0.896 105 L HN 0.296 nan 8.230 nan 0.000 0.435 106 Y N 0.374 120.717 120.300 0.072 0.000 2.293 106 Y HA -0.242 4.310 4.550 0.002 0.000 0.291 106 Y C 2.639 178.584 175.900 0.076 0.000 1.137 106 Y CA 2.028 60.182 58.100 0.090 0.000 1.202 106 Y CB -0.135 38.334 38.460 0.015 0.000 0.990 106 Y HN 0.250 nan 8.280 nan 0.000 0.537 107 K N -0.115 120.307 120.400 0.036 0.000 2.063 107 K HA -0.219 4.103 4.320 0.002 0.000 0.208 107 K C 2.309 178.860 176.600 -0.082 0.000 1.048 107 K CA 1.864 58.130 56.287 -0.035 0.000 0.928 107 K CB -0.344 32.155 32.500 -0.001 0.000 0.713 107 K HN 0.452 nan 8.250 nan 0.000 0.442 108 S N -0.138 115.549 115.700 -0.022 0.000 2.402 108 S HA -0.164 4.307 4.470 0.002 0.000 0.229 108 S C 1.876 176.495 174.600 0.031 0.000 1.021 108 S CA 0.751 58.957 58.200 0.011 0.000 0.974 108 S CB -0.624 62.588 63.200 0.020 0.000 0.800 108 S HN 0.433 nan 8.310 nan 0.000 0.484 109 F N 3.616 123.474 119.950 -0.153 0.000 2.051 109 F HA -0.133 4.395 4.527 0.002 0.000 0.296 109 F C 2.811 178.404 175.800 -0.345 0.000 1.122 109 F CA 2.094 59.860 58.000 -0.390 0.000 1.201 109 F CB -0.708 37.629 39.000 -1.104 0.000 0.978 109 F HN 0.392 nan 8.300 nan 0.000 0.472 110 S N -0.405 115.003 115.700 -0.488 0.000 2.382 110 S HA -0.206 4.265 4.470 0.002 0.000 0.228 110 S C 1.778 176.102 174.600 -0.459 0.000 1.027 110 S CA 1.416 59.079 58.200 -0.895 0.000 0.991 110 S CB -0.867 61.660 63.200 -1.123 0.000 0.823 110 S HN 0.623 nan 8.310 nan 0.000 0.469 111 E N -0.353 119.707 120.200 -0.234 0.000 2.204 111 E HA -0.087 4.264 4.350 0.002 0.000 0.194 111 E C 1.751 178.320 176.600 -0.052 0.000 0.989 111 E CA 1.104 57.450 56.400 -0.091 0.000 0.824 111 E CB -0.211 29.464 29.700 -0.041 0.000 0.756 111 E HN 0.765 nan 8.360 nan 0.000 0.477 112 Y N -0.461 119.692 120.300 -0.246 0.000 2.231 112 Y HA -0.130 4.421 4.550 0.002 0.000 0.294 112 Y C 1.459 177.141 175.900 -0.362 0.000 1.120 112 Y CA 1.280 59.186 58.100 -0.324 0.000 1.141 112 Y CB -0.072 38.096 38.460 -0.486 0.000 1.022 112 Y HN -0.032 nan 8.280 nan 0.000 0.523 113 Y N -2.353 117.778 120.300 -0.281 0.000 2.347 113 Y HA -0.127 4.424 4.550 0.003 0.000 0.294 113 Y C 2.053 177.879 175.900 -0.123 0.000 1.117 113 Y CA 0.813 58.742 58.100 -0.286 0.000 1.184 113 Y CB -0.526 37.705 38.460 -0.383 0.000 1.047 113 Y HN 0.022 nan 8.280 nan 0.000 0.546 114 Y N 0.059 120.329 120.300 -0.051 0.000 2.165 114 Y HA -0.138 4.414 4.550 0.003 0.000 0.286 114 Y C -0.592 175.282 175.900 -0.044 0.000 1.155 114 Y CA 0.354 58.458 58.100 0.007 0.000 1.164 114 Y CB -2.307 36.310 38.460 0.262 0.000 0.978 114 Y HN 0.145 nan 8.280 nan 0.000 0.513 115 P HA -0.133 nan 4.420 nan 0.000 0.220 115 P C 1.279 178.535 177.300 -0.073 0.000 1.148 115 P CA 1.750 64.860 63.100 0.017 0.000 0.803 115 P CB -0.056 31.631 31.700 -0.021 0.000 0.782 116 Q N -0.483 119.223 119.800 -0.156 0.000 2.033 116 Q HA -0.053 4.289 4.340 0.002 0.000 0.196 116 Q C 2.276 178.136 176.000 -0.234 0.000 0.970 116 Q CA 1.214 56.910 55.803 -0.180 0.000 0.828 116 Q CB -0.580 28.036 28.738 -0.203 0.000 0.895 116 Q HN 0.346 nan 8.270 nan 0.000 0.440 117 I N -3.088 117.232 120.570 -0.417 0.000 2.500 117 I HA -0.077 4.094 4.170 0.002 0.000 0.252 117 I C 1.394 177.125 176.117 -0.643 0.000 1.142 117 I CA 1.380 62.262 61.300 -0.696 0.000 1.451 117 I CB -0.201 37.091 38.000 -1.180 0.000 1.093 117 I HN 0.022 nan 8.210 nan 0.000 0.430 118 F N 0.629 120.441 119.950 -0.231 0.000 2.653 118 F HA 0.332 4.860 4.527 0.002 0.000 0.288 118 F C 1.748 177.469 175.800 -0.130 0.000 1.121 118 F CA 0.024 57.893 58.000 -0.219 0.000 1.384 118 F CB 0.370 39.214 39.000 -0.259 0.000 1.115 118 F HN -0.109 nan 8.300 nan 0.000 0.599 119 L N -0.132 121.122 121.223 0.053 0.000 2.906 119 L HA 0.218 4.560 4.340 0.002 0.000 0.255 119 L C 0.204 177.065 176.870 -0.014 0.000 1.166 119 L CA -0.120 54.734 54.840 0.024 0.000 0.977 119 L CB 0.142 42.222 42.059 0.034 0.000 1.313 119 L HN -0.089 nan 8.230 nan 0.000 0.549 120 K N 0.488 120.862 120.400 -0.044 0.000 2.975 120 K HA -0.192 4.129 4.320 0.002 0.000 0.257 120 K C -0.101 176.473 176.600 -0.044 0.000 1.005 120 K CA 0.977 57.234 56.287 -0.050 0.000 0.738 120 K CB -1.780 30.700 32.500 -0.034 0.000 1.236 120 K HN 0.438 nan 8.250 nan 0.000 0.483 121 K N 1.091 121.461 120.400 -0.050 0.000 2.126 121 K HA 0.248 4.570 4.320 0.002 0.000 0.257 121 K C -1.905 174.655 176.600 -0.066 0.000 1.007 121 K CA -1.572 54.687 56.287 -0.047 0.000 0.928 121 K CB 0.551 33.026 32.500 -0.041 0.000 1.013 121 K HN -0.061 nan 8.250 nan 0.000 0.473 122 P HA 0.043 nan 4.420 nan 0.000 0.274 122 P C -0.999 176.251 177.300 -0.084 0.000 1.231 122 P CA -0.387 62.682 63.100 -0.052 0.000 0.790 122 P CB 0.674 32.358 31.700 -0.026 0.000 0.951 123 A N 2.820 125.586 122.820 -0.091 0.000 2.567 123 A HA 0.005 4.326 4.320 0.002 0.000 0.240 123 A C 0.663 178.256 177.584 0.015 0.000 1.053 123 A CA 0.092 52.057 52.037 -0.121 0.000 0.755 123 A CB -0.746 18.257 19.000 0.004 0.000 0.978 123 A HN 0.649 nan 8.150 nan 0.000 0.507 124 N N 2.014 120.758 118.700 0.074 0.000 2.425 124 N HA 0.056 4.798 4.740 0.002 0.000 0.268 124 N C 0.741 176.394 175.510 0.239 0.000 0.991 124 N CA -0.150 52.979 53.050 0.133 0.000 0.931 124 N CB 1.188 39.725 38.487 0.085 0.000 1.130 124 N HN 0.849 nan 8.380 nan 0.000 0.493 125 E N 2.567 122.848 120.200 0.134 0.000 2.077 125 E HA -0.249 4.102 4.350 0.002 0.000 0.193 125 E C 0.879 177.554 176.600 0.124 0.000 0.989 125 E CA 1.257 57.724 56.400 0.110 0.000 0.800 125 E CB 0.217 29.945 29.700 0.047 0.000 0.746 125 E HN 0.629 nan 8.360 nan 0.000 0.452 126 E N 0.979 121.238 120.200 0.098 0.000 2.077 126 E HA -0.181 4.170 4.350 0.002 0.000 0.193 126 E C 1.675 178.327 176.600 0.087 0.000 0.989 126 E CA 1.584 58.031 56.400 0.078 0.000 0.800 126 E CB -0.227 29.507 29.700 0.056 0.000 0.746 126 E HN 0.254 nan 8.360 nan 0.000 0.452 127 N N -0.544 118.233 118.700 0.129 0.000 2.166 127 N HA -0.171 4.571 4.740 0.002 0.000 0.186 127 N C 1.594 177.137 175.510 0.056 0.000 1.019 127 N CA 1.097 54.227 53.050 0.133 0.000 0.856 127 N CB -0.581 38.040 38.487 0.222 0.000 0.993 127 N HN 0.295 nan 8.380 nan 0.000 0.426 128 Y N 1.871 122.099 120.300 -0.120 0.000 2.200 128 Y HA -0.103 4.448 4.550 0.002 0.000 0.290 128 Y C 2.061 177.858 175.900 -0.172 0.000 1.137 128 Y CA 1.525 59.383 58.100 -0.404 0.000 1.163 128 Y CB 0.085 38.312 38.460 -0.389 0.000 0.988 128 Y HN -0.045 nan 8.280 nan 0.000 0.518 129 K N 0.047 120.505 120.400 0.098 0.000 2.103 129 K HA -0.205 4.117 4.320 0.002 0.000 0.207 129 K C 1.932 178.509 176.600 -0.038 0.000 1.048 129 K CA 1.769 58.086 56.287 0.050 0.000 0.930 129 K CB -0.124 32.411 32.500 0.058 0.000 0.716 129 K HN 0.315 nan 8.250 nan 0.000 0.444 130 K N 0.623 120.993 120.400 -0.050 0.000 2.148 130 K HA -0.064 4.258 4.320 0.002 0.000 0.204 130 K C 2.015 178.538 176.600 -0.128 0.000 1.050 130 K CA 0.995 57.242 56.287 -0.066 0.000 0.942 130 K CB -0.070 32.413 32.500 -0.029 0.000 0.724 130 K HN 0.111 nan 8.250 nan 0.000 0.446 131 I N 1.358 121.795 120.570 -0.223 0.000 2.179 131 I HA -0.278 3.893 4.170 0.002 0.000 0.242 131 I C 2.075 178.031 176.117 -0.269 0.000 1.088 131 I CA 1.449 62.549 61.300 -0.334 0.000 1.357 131 I CB -0.244 37.329 38.000 -0.711 0.000 1.051 131 I HN 0.204 nan 8.210 nan 0.000 0.409 132 E N 0.327 120.404 120.200 -0.206 0.000 2.077 132 E HA -0.175 4.176 4.350 0.002 0.000 0.193 132 E C 2.349 178.881 176.600 -0.113 0.000 0.989 132 E CA 1.244 57.623 56.400 -0.034 0.000 0.800 132 E CB -0.104 29.652 29.700 0.092 0.000 0.746 132 E HN 0.287 nan 8.360 nan 0.000 0.452 133 V N 1.495 121.306 119.914 -0.172 0.000 2.332 133 V HA -0.305 3.816 4.120 0.002 0.000 0.248 133 V C 2.340 178.165 176.094 -0.449 0.000 1.055 133 V CA 1.956 64.050 62.300 -0.343 0.000 1.038 133 V CB -0.704 30.966 31.823 -0.255 0.000 0.651 133 V HN 0.334 nan 8.190 nan 0.000 0.450 134 A N -0.791 121.899 122.820 -0.216 0.000 1.902 134 A HA -0.182 4.140 4.320 0.002 0.000 0.217 134 A C 2.041 179.479 177.584 -0.243 0.000 1.181 134 A CA 1.780 53.752 52.037 -0.108 0.000 0.623 134 A CB -0.714 18.166 19.000 -0.201 0.000 0.818 134 A HN 0.465 nan 8.150 nan 0.000 0.443 135 F N 0.338 119.962 119.950 -0.543 0.000 2.186 135 F HA -0.105 4.423 4.527 0.002 0.000 0.299 135 F C 2.408 177.747 175.800 -0.768 0.000 1.090 135 F CA 1.742 59.256 58.000 -0.810 0.000 1.307 135 F CB -0.276 37.944 39.000 -1.301 0.000 1.019 135 F HN 0.326 nan 8.300 nan 0.000 0.489 136 E N -0.379 119.566 120.200 -0.426 0.000 2.058 136 E HA -0.228 4.124 4.350 0.002 0.000 0.194 136 E C 2.206 178.627 176.600 -0.299 0.000 0.997 136 E CA 1.594 57.845 56.400 -0.249 0.000 0.801 136 E CB -0.456 29.099 29.700 -0.242 0.000 0.746 136 E HN 0.404 nan 8.360 nan 0.000 0.450 137 F N 0.399 120.133 119.950 -0.360 0.000 2.102 137 F HA -0.211 4.318 4.527 0.002 0.000 0.298 137 F C 2.409 177.427 175.800 -1.303 0.000 1.105 137 F CA 0.132 57.700 58.000 -0.721 0.000 1.239 137 F CB -0.154 38.509 39.000 -0.561 0.000 0.991 137 F HN 0.081 nan 8.300 nan 0.000 0.474 138 L N 0.940 121.679 121.223 -0.808 0.000 2.046 138 L HA -0.244 4.098 4.340 0.002 0.000 0.208 138 L C 1.908 178.451 176.870 -0.545 0.000 1.077 138 L CA 1.800 56.114 54.840 -0.876 0.000 0.747 138 L CB -1.100 40.470 42.059 -0.815 0.000 0.896 138 L HN 0.020 nan 8.230 nan 0.000 0.432 139 N N -1.471 117.017 118.700 -0.354 0.000 2.149 139 N HA -0.184 4.557 4.740 0.002 0.000 0.188 139 N C 1.656 177.113 175.510 -0.090 0.000 1.019 139 N CA 1.928 54.907 53.050 -0.119 0.000 0.857 139 N CB -0.156 38.367 38.487 0.061 0.000 0.997 139 N HN 0.415 nan 8.380 nan 0.000 0.426 140 T N -0.430 114.036 114.554 -0.148 0.000 2.777 140 T HA -0.020 4.332 4.350 0.002 0.000 0.266 140 T C 1.559 176.288 174.700 0.047 0.000 1.040 140 T CA 0.936 63.008 62.100 -0.047 0.000 1.141 140 T CB -0.472 68.382 68.868 -0.023 0.000 0.868 140 T HN 0.266 nan 8.240 nan 0.000 0.444 141 F N 0.820 120.678 119.950 -0.153 0.000 2.161 141 F HA -0.045 4.484 4.527 0.002 0.000 0.300 141 F C 1.887 177.594 175.800 -0.154 0.000 1.089 141 F CA 0.497 58.379 58.000 -0.197 0.000 1.282 141 F CB -0.322 38.471 39.000 -0.344 0.000 1.010 141 F HN 0.102 nan 8.300 nan 0.000 0.485 142 L N -0.149 121.087 121.223 0.022 0.000 2.591 142 L HA 0.012 4.353 4.340 0.002 0.000 0.228 142 L C 0.491 177.381 176.870 0.034 0.000 1.133 142 L CA -0.161 54.677 54.840 -0.004 0.000 0.880 142 L CB -0.354 41.669 42.059 -0.060 0.000 1.033 142 L HN -0.083 nan 8.230 nan 0.000 0.450 143 E N 1.136 121.360 120.200 0.040 0.000 2.406 143 E HA 0.152 4.503 4.350 0.002 0.000 0.258 143 E C 1.196 177.819 176.600 0.039 0.000 1.043 143 E CA 0.741 57.167 56.400 0.042 0.000 0.929 143 E CB 0.170 29.895 29.700 0.042 0.000 0.969 143 E HN 0.291 nan 8.360 nan 0.000 0.462 144 G N 4.088 112.910 108.800 0.036 0.000 2.168 144 G HA2 -0.265 3.697 3.960 0.002 0.000 0.257 144 G HA3 -0.265 3.697 3.960 0.002 0.000 0.257 144 G C -0.242 174.675 174.900 0.027 0.000 0.997 144 G CA 0.420 45.537 45.100 0.029 0.000 0.708 144 G HN 0.495 nan 8.290 nan 0.000 0.520 145 Q N -0.618 119.201 119.800 0.032 0.000 2.321 145 Q HA 0.494 4.835 4.340 0.002 0.000 0.270 145 Q C 1.093 177.100 176.000 0.012 0.000 1.032 145 Q CA -0.074 55.749 55.803 0.032 0.000 0.784 145 Q CB 1.618 30.386 28.738 0.050 0.000 1.264 145 Q HN 0.169 nan 8.270 nan 0.000 0.448 146 T N 1.339 115.844 114.554 -0.082 0.000 2.777 146 T HA -0.030 4.322 4.350 0.002 0.000 0.266 146 T C 0.184 174.702 174.700 -0.304 0.000 1.040 146 T CA 1.615 63.537 62.100 -0.295 0.000 1.141 146 T CB -0.013 68.495 68.868 -0.601 0.000 0.868 146 T HN 0.406 nan 8.240 nan 0.000 0.444 147 Y N -0.083 120.365 120.300 0.246 0.000 2.621 147 Y HA 0.411 4.962 4.550 0.002 0.000 0.334 147 Y C 1.627 177.630 175.900 0.171 0.000 1.074 147 Y CA -1.034 57.248 58.100 0.304 0.000 1.149 147 Y CB 1.251 39.844 38.460 0.223 0.000 1.302 147 Y HN -0.089 nan 8.280 nan 0.000 0.501 148 S N -0.391 115.497 115.700 0.313 0.000 2.501 148 S HA 0.312 4.783 4.470 0.002 0.000 0.220 148 S C 0.745 175.402 174.600 0.095 0.000 0.997 148 S CA 0.427 58.675 58.200 0.081 0.000 0.919 148 S CB 0.060 63.288 63.200 0.046 0.000 0.778 148 S HN 0.686 nan 8.310 nan 0.000 0.523 149 A N 0.066 122.957 122.820 0.118 0.000 3.292 149 A HA 0.722 5.043 4.320 0.002 0.000 0.231 149 A C 0.493 178.102 177.584 0.043 0.000 0.952 149 A CA -0.164 51.896 52.037 0.039 0.000 1.044 149 A CB -0.149 18.863 19.000 0.020 0.000 1.236 149 A HN 1.447 nan 8.150 nan 0.000 0.525 150 G N -0.823 108.022 108.800 0.075 0.000 2.331 150 G HA2 0.393 4.355 3.960 0.002 0.000 0.402 150 G HA3 0.393 4.355 3.960 0.002 0.000 0.402 150 G C 0.694 175.691 174.900 0.161 0.000 1.275 150 G CA -0.140 45.004 45.100 0.074 0.000 1.003 150 G HN 1.246 nan 8.290 nan 0.000 0.500 151 G N -0.840 108.041 108.800 0.134 0.000 2.598 151 G HA2 0.340 4.301 3.960 0.002 0.000 0.215 151 G HA3 0.340 4.301 3.960 0.002 0.000 0.215 151 G C 0.148 175.210 174.900 0.270 0.000 1.131 151 G CA 1.450 46.671 45.100 0.202 0.000 0.785 151 G HN 0.665 nan 8.290 nan 0.000 0.539 152 D N -1.652 118.798 120.400 0.082 0.000 2.527 152 D HA 0.220 4.861 4.640 0.002 0.000 0.233 152 D C -0.969 175.024 176.300 -0.512 0.000 1.063 152 D CA -0.854 53.016 54.000 -0.216 0.000 0.880 152 D CB 1.620 42.367 40.800 -0.088 0.000 1.457 152 D HN 0.053 nan 8.370 nan 0.000 0.475 153 Y N 1.659 121.267 120.300 -1.155 0.000 2.810 153 Y HA 0.105 4.657 4.550 0.002 0.000 0.332 153 Y C 0.489 176.269 175.900 -0.200 0.000 1.243 153 Y CA 0.831 58.539 58.100 -0.653 0.000 1.537 153 Y CB 0.346 38.515 38.460 -0.485 0.000 1.265 153 Y HN 0.339 nan 8.280 nan 0.000 0.572 154 S N 4.005 119.572 115.700 -0.222 0.000 2.720 154 S HA 0.357 4.829 4.470 0.002 0.000 0.287 154 S C 0.355 174.901 174.600 -0.091 0.000 1.168 154 S CA -0.896 57.279 58.200 -0.042 0.000 0.832 154 S CB 0.826 64.027 63.200 0.001 0.000 1.166 154 S HN 0.755 nan 8.310 nan 0.000 0.493 155 L N 0.668 121.905 121.223 0.024 0.000 2.129 155 L HA -0.133 4.208 4.340 0.002 0.000 0.212 155 L C 3.020 179.834 176.870 -0.094 0.000 1.087 155 L CA 1.831 56.663 54.840 -0.014 0.000 0.757 155 L CB -1.041 41.006 42.059 -0.019 0.000 0.896 155 L HN 0.926 nan 8.230 nan 0.000 0.434 156 A N -0.166 122.590 122.820 -0.107 0.000 1.933 156 A HA -0.231 4.090 4.320 0.002 0.000 0.218 156 A C 1.948 179.441 177.584 -0.151 0.000 1.175 156 A CA 1.929 53.825 52.037 -0.235 0.000 0.628 156 A CB -0.438 18.478 19.000 -0.141 0.000 0.814 156 A HN 0.415 nan 8.150 nan 0.000 0.444 157 D N 0.024 120.416 120.400 -0.014 0.000 2.144 157 D HA -0.106 4.535 4.640 0.002 0.000 0.200 157 D C 1.930 178.356 176.300 0.210 0.000 0.978 157 D CA 1.264 55.390 54.000 0.210 0.000 0.833 157 D CB -0.279 40.398 40.800 -0.206 0.000 0.961 157 D HN 0.540 nan 8.370 nan 0.000 0.470 158 I N 1.602 122.183 120.570 0.019 0.000 2.179 158 I HA -0.254 3.918 4.170 0.002 0.000 0.242 158 I C 2.682 178.889 176.117 0.149 0.000 1.088 158 I CA 0.993 62.383 61.300 0.149 0.000 1.357 158 I CB -0.295 37.785 38.000 0.133 0.000 1.051 158 I HN -0.088 nan 8.210 nan 0.000 0.409 159 A N 0.883 123.705 122.820 0.004 0.000 1.877 159 A HA -0.205 4.116 4.320 0.002 0.000 0.216 159 A C 2.212 179.844 177.584 0.080 0.000 1.186 159 A CA 1.553 53.551 52.037 -0.065 0.000 0.620 159 A CB -1.154 17.680 19.000 -0.277 0.000 0.822 159 A HN 0.381 nan 8.150 nan 0.000 0.443 160 F N -0.321 119.750 119.950 0.202 0.000 2.234 160 F HA -0.111 4.418 4.527 0.002 0.000 0.299 160 F C 2.166 178.265 175.800 0.499 0.000 1.087 160 F CA 0.614 58.759 58.000 0.242 0.000 1.340 160 F CB -0.220 38.792 39.000 0.021 0.000 1.031 160 F HN 0.130 nan 8.300 nan 0.000 0.500 161 L N -0.260 121.427 121.223 0.774 0.000 2.046 161 L HA -0.242 4.099 4.340 0.002 0.000 0.208 161 L C 2.804 180.023 176.870 0.582 0.000 1.077 161 L CA 1.121 56.391 54.840 0.716 0.000 0.747 161 L CB -0.817 41.580 42.059 0.563 0.000 0.896 161 L HN 0.138 nan 8.230 nan 0.000 0.432 162 A N -0.593 122.457 122.820 0.384 0.000 1.883 162 A HA -0.228 4.094 4.320 0.002 0.000 0.217 162 A C 2.337 180.035 177.584 0.190 0.000 1.186 162 A CA 2.504 54.677 52.037 0.227 0.000 0.624 162 A CB -0.959 18.092 19.000 0.085 0.000 0.822 162 A HN 0.403 nan 8.150 nan 0.000 0.444 163 T N -0.519 114.176 114.554 0.235 0.000 2.701 163 T HA -0.092 4.259 4.350 0.002 0.000 0.263 163 T C 1.895 176.823 174.700 0.380 0.000 1.040 163 T CA 1.582 63.846 62.100 0.272 0.000 1.147 163 T CB -0.444 68.653 68.868 0.380 0.000 0.865 163 T HN 0.138 nan 8.240 nan 0.000 0.426 164 V N 2.421 122.589 119.914 0.424 0.000 2.427 164 V HA -0.163 3.959 4.120 0.002 0.000 0.248 164 V C 2.827 179.157 176.094 0.392 0.000 1.051 164 V CA 1.930 64.425 62.300 0.325 0.000 1.048 164 V CB -0.951 30.913 31.823 0.069 0.000 0.666 164 V HN 0.666 nan 8.190 nan 0.000 0.456 165 S N -0.314 115.735 115.700 0.582 0.000 2.419 165 S HA -0.212 4.259 4.470 0.002 0.000 0.233 165 S C 1.868 176.805 174.600 0.562 0.000 1.016 165 S CA 1.838 60.520 58.200 0.803 0.000 0.974 165 S CB -0.723 63.040 63.200 0.939 0.000 0.786 165 S HN 0.600 nan 8.310 nan 0.000 0.492 166 T N 1.493 116.198 114.554 0.252 0.000 2.812 166 T HA 0.108 4.459 4.350 0.002 0.000 0.264 166 T C 1.294 176.086 174.700 0.153 0.000 1.042 166 T CA 1.255 63.313 62.100 -0.071 0.000 1.140 166 T CB -0.613 67.858 68.868 -0.662 0.000 0.870 166 T HN 0.437 nan 8.240 nan 0.000 0.445 167 F N 1.822 121.974 119.950 0.336 0.000 2.095 167 F HA -0.162 4.366 4.527 0.003 0.000 0.298 167 F C 2.508 178.667 175.800 0.598 0.000 1.104 167 F CA 1.290 59.639 58.000 0.581 0.000 1.232 167 F CB -0.357 38.978 39.000 0.558 0.000 0.987 167 F HN 0.112 nan 8.300 nan 0.000 0.475 168 D N 0.108 121.007 120.400 0.831 0.000 2.087 168 D HA -0.188 4.454 4.640 0.002 0.000 0.192 168 D C 2.351 179.022 176.300 0.617 0.000 0.993 168 D CA 1.300 55.786 54.000 0.810 0.000 0.828 168 D CB -0.578 40.771 40.800 0.915 0.000 0.968 168 D HN 0.112 nan 8.370 nan 0.000 0.448 169 V N 0.341 120.591 119.914 0.560 0.000 2.626 169 V HA -0.077 4.044 4.120 0.002 0.000 0.252 169 V C 2.198 178.348 176.094 0.092 0.000 1.067 169 V CA 1.833 64.314 62.300 0.303 0.000 1.081 169 V CB -0.497 31.353 31.823 0.046 0.000 0.686 169 V HN 0.338 nan 8.190 nan 0.000 0.468 170 A N -0.730 122.141 122.820 0.085 0.000 2.168 170 A HA 0.319 4.640 4.320 0.002 0.000 0.215 170 A C 1.965 179.452 177.584 -0.162 0.000 1.152 170 A CA 1.159 52.969 52.037 -0.378 0.000 0.716 170 A CB -0.586 18.236 19.000 -0.296 0.000 0.794 170 A HN 1.465 nan 8.150 nan 0.000 0.465 171 G N -2.090 106.798 108.800 0.146 0.000 2.141 171 G HA2 -0.258 3.704 3.960 0.002 0.000 0.231 171 G HA3 -0.258 3.704 3.960 0.002 0.000 0.231 171 G C 0.043 175.138 174.900 0.326 0.000 0.984 171 G CA 0.039 45.257 45.100 0.195 0.000 0.660 171 G HN 0.773 nan 8.290 nan 0.000 0.525 172 F N 2.467 122.640 119.950 0.372 0.000 2.541 172 F HA 0.465 4.993 4.527 0.002 0.000 0.378 172 F C 0.531 176.485 175.800 0.256 0.000 1.068 172 F CA -0.790 57.441 58.000 0.384 0.000 1.199 172 F CB 0.752 40.072 39.000 0.534 0.000 1.091 172 F HN 0.091 nan 8.300 nan 0.000 0.555 173 D N 6.965 127.046 120.400 -0.532 0.000 2.336 173 D HA 0.024 4.666 4.640 0.002 0.000 0.249 173 D C -0.057 175.848 176.300 -0.658 0.000 1.213 173 D CA -0.171 53.538 54.000 -0.485 0.000 0.870 173 D CB 0.002 40.592 40.800 -0.350 0.000 1.076 173 D HN 0.463 nan 8.370 nan 0.000 0.483 174 F N 1.725 121.485 119.950 -0.316 0.000 2.735 174 F HA 0.414 4.942 4.527 0.002 0.000 0.304 174 F C 1.471 177.291 175.800 0.033 0.000 1.119 174 F CA -0.796 57.145 58.000 -0.098 0.000 1.280 174 F CB 0.040 39.010 39.000 -0.050 0.000 0.994 174 F HN 0.094 nan 8.300 nan 0.000 0.520 175 K N 1.697 121.952 120.400 -0.243 0.000 2.113 175 K HA -0.204 4.118 4.320 0.002 0.000 0.208 175 K C 2.169 178.722 176.600 -0.078 0.000 1.047 175 K CA 2.089 58.281 56.287 -0.159 0.000 0.928 175 K CB -0.254 32.137 32.500 -0.182 0.000 0.716 175 K HN 0.518 nan 8.250 nan 0.000 0.446 176 R N 0.301 120.684 120.500 -0.196 0.000 2.237 176 R HA -0.105 4.236 4.340 0.002 0.000 0.219 176 R C 0.107 176.252 176.300 -0.259 0.000 1.080 176 R CA 0.893 56.829 56.100 -0.273 0.000 0.995 176 R CB -0.388 29.660 30.300 -0.420 0.000 0.875 176 R HN 0.169 nan 8.270 nan 0.000 0.462 177 Y N 1.369 121.721 120.300 0.088 0.000 2.636 177 Y HA 0.300 4.851 4.550 0.002 0.000 0.341 177 Y C 1.553 177.546 175.900 0.156 0.000 1.169 177 Y CA -0.377 57.804 58.100 0.134 0.000 1.498 177 Y CB 0.806 39.404 38.460 0.230 0.000 1.362 177 Y HN 0.118 nan 8.280 nan 0.000 0.494 178 A N 2.104 125.035 122.820 0.185 0.000 1.908 178 A HA -0.237 4.084 4.320 0.002 0.000 0.218 178 A C 2.072 179.767 177.584 0.185 0.000 1.181 178 A CA 1.879 54.004 52.037 0.147 0.000 0.627 178 A CB -0.233 18.815 19.000 0.080 0.000 0.818 178 A HN 0.663 nan 8.150 nan 0.000 0.445 179 N N 0.158 118.965 118.700 0.178 0.000 2.142 179 N HA -0.100 4.642 4.740 0.002 0.000 0.186 179 N C 1.736 177.395 175.510 0.249 0.000 1.023 179 N CA 1.565 54.717 53.050 0.169 0.000 0.852 179 N CB -0.648 37.901 38.487 0.104 0.000 0.998 179 N HN 0.282 nan 8.380 nan 0.000 0.424 180 V N 1.855 121.931 119.914 0.269 0.000 2.295 180 V HA -0.203 3.918 4.120 0.002 0.000 0.246 180 V C 2.521 178.963 176.094 0.580 0.000 1.049 180 V CA 1.864 64.374 62.300 0.351 0.000 1.024 180 V CB -1.059 30.935 31.823 0.286 0.000 0.648 180 V HN 0.288 nan 8.190 nan 0.000 0.447 181 A N 0.057 123.200 122.820 0.538 0.000 1.902 181 A HA -0.252 4.070 4.320 0.002 0.000 0.217 181 A C 2.449 180.260 177.584 0.377 0.000 1.181 181 A CA 2.001 54.346 52.037 0.514 0.000 0.623 181 A CB -0.585 18.605 19.000 0.316 0.000 0.818 181 A HN 0.412 nan 8.150 nan 0.000 0.443 182 R N -1.317 119.354 120.500 0.285 0.000 2.066 182 R HA -0.203 4.138 4.340 0.002 0.000 0.232 182 R C 2.083 178.500 176.300 0.195 0.000 1.131 182 R CA 2.061 58.272 56.100 0.185 0.000 0.955 182 R CB -0.746 29.639 30.300 0.141 0.000 0.851 182 R HN 0.734 nan 8.270 nan 0.000 0.432 183 W N 0.691 122.060 121.300 0.115 0.000 2.338 183 W HA -0.292 4.370 4.660 0.002 0.000 0.304 183 W C 1.916 178.537 176.519 0.171 0.000 1.212 183 W CA 1.823 59.231 57.345 0.106 0.000 1.264 183 W CB -0.709 28.808 29.460 0.095 0.000 1.142 183 W HN 0.205 nan 8.180 nan 0.000 0.512 184 Y N 1.855 122.098 120.300 -0.095 0.000 2.163 184 Y HA -0.194 4.357 4.550 0.002 0.000 0.288 184 Y C 2.397 178.045 175.900 -0.420 0.000 1.136 184 Y CA 2.470 60.314 58.100 -0.427 0.000 1.147 184 Y CB -0.753 37.825 38.460 0.196 0.000 0.987 184 Y HN -0.074 nan 8.280 nan 0.000 0.509 185 E N 0.068 120.131 120.200 -0.227 0.000 2.110 185 E HA -0.221 4.130 4.350 0.002 0.000 0.193 185 E C 1.946 178.320 176.600 -0.376 0.000 0.988 185 E CA 1.371 57.556 56.400 -0.359 0.000 0.804 185 E CB -0.661 28.943 29.700 -0.160 0.000 0.745 185 E HN 0.523 nan 8.360 nan 0.000 0.458 186 N N 0.824 119.355 118.700 -0.282 0.000 2.106 186 N HA -0.106 4.636 4.740 0.002 0.000 0.188 186 N C 1.687 177.033 175.510 -0.275 0.000 1.029 186 N CA 1.709 54.621 53.050 -0.231 0.000 0.848 186 N CB -0.161 38.237 38.487 -0.148 0.000 1.007 186 N HN 0.105 nan 8.380 nan 0.000 0.423 187 A N 0.655 123.212 122.820 -0.439 0.000 1.933 187 A HA -0.142 4.179 4.320 0.002 0.000 0.218 187 A C 2.056 179.458 177.584 -0.303 0.000 1.175 187 A CA 1.328 53.176 52.037 -0.314 0.000 0.628 187 A CB -0.490 18.102 19.000 -0.681 0.000 0.814 187 A HN 0.350 nan 8.150 nan 0.000 0.444 188 K N -0.057 119.959 120.400 -0.640 0.000 2.044 188 K HA -0.197 4.124 4.320 0.002 0.000 0.210 188 K C 1.979 178.284 176.600 -0.493 0.000 1.049 188 K CA 1.903 57.655 56.287 -0.891 0.000 0.927 188 K CB -0.221 31.390 32.500 -1.481 0.000 0.713 188 K HN 0.465 nan 8.250 nan 0.000 0.443 189 K N 0.593 120.768 120.400 -0.375 0.000 2.209 189 K HA -0.082 4.239 4.320 0.002 0.000 0.204 189 K C 1.773 178.290 176.600 -0.139 0.000 1.048 189 K CA 0.908 57.064 56.287 -0.218 0.000 0.940 189 K CB 0.002 32.394 32.500 -0.180 0.000 0.729 189 K HN 0.136 nan 8.250 nan 0.000 0.451 190 L N 0.537 121.680 121.223 -0.134 0.000 2.592 190 L HA 0.041 4.383 4.340 0.002 0.000 0.227 190 L C 0.116 176.845 176.870 -0.235 0.000 1.127 190 L CA 0.183 54.919 54.840 -0.173 0.000 0.884 190 L CB 0.327 42.283 42.059 -0.171 0.000 1.065 190 L HN -0.057 nan 8.230 nan 0.000 0.457 191 T N 1.574 116.083 114.554 -0.075 0.000 2.801 191 T HA 0.204 4.555 4.350 0.002 0.000 0.306 191 T C -1.545 173.216 174.700 0.102 0.000 1.020 191 T CA -1.116 61.016 62.100 0.053 0.000 0.948 191 T CB 1.474 70.491 68.868 0.248 0.000 0.962 191 T HN -0.045 nan 8.240 nan 0.000 0.465 192 P HA -0.011 nan 4.420 nan 0.000 0.220 192 P C 1.441 178.808 177.300 0.111 0.000 1.148 192 P CA 0.600 63.737 63.100 0.062 0.000 0.803 192 P CB 0.071 31.782 31.700 0.018 0.000 0.782 193 G N -1.313 107.572 108.800 0.141 0.000 3.088 193 G HA2 -0.141 3.820 3.960 0.002 0.000 0.212 193 G HA3 -0.141 3.820 3.960 0.002 0.000 0.212 193 G C 1.223 176.235 174.900 0.186 0.000 1.173 193 G CA -0.442 44.743 45.100 0.141 0.000 0.779 193 G HN 0.263 nan 8.290 nan 0.000 0.540 194 W N 1.120 122.467 121.300 0.079 0.000 2.335 194 W HA -0.128 4.533 4.660 0.003 0.000 0.311 194 W C 1.850 178.458 176.519 0.148 0.000 1.213 194 W CA 1.457 58.861 57.345 0.099 0.000 1.274 194 W CB 0.019 29.500 29.460 0.034 0.000 1.148 194 W HN 0.330 nan 8.180 nan 0.000 0.498 195 E N 1.016 121.223 120.200 0.012 0.000 2.065 195 E HA -0.331 4.021 4.350 0.002 0.000 0.201 195 E C 1.972 178.523 176.600 -0.083 0.000 1.016 195 E CA 2.290 58.668 56.400 -0.036 0.000 0.818 195 E CB -0.694 29.050 29.700 0.074 0.000 0.749 195 E HN 0.530 nan 8.360 nan 0.000 0.453 196 E N 0.013 120.191 120.200 -0.036 0.000 2.077 196 E HA -0.228 4.124 4.350 0.002 0.000 0.193 196 E C 2.032 178.593 176.600 -0.065 0.000 0.989 196 E CA 1.422 57.808 56.400 -0.022 0.000 0.800 196 E CB -0.213 29.498 29.700 0.018 0.000 0.746 196 E HN 0.184 nan 8.360 nan 0.000 0.452 197 N N 0.265 118.896 118.700 -0.115 0.000 2.084 197 N HA -0.215 4.526 4.740 0.002 0.000 0.190 197 N C 1.639 177.011 175.510 -0.230 0.000 1.030 197 N CA 1.745 54.708 53.050 -0.146 0.000 0.849 197 N CB -0.504 37.909 38.487 -0.124 0.000 1.012 197 N HN 0.417 nan 8.380 nan 0.000 0.423 198 W N 1.042 121.918 121.300 -0.708 0.000 2.388 198 W HA -0.111 4.550 4.660 0.002 0.000 0.294 198 W C 1.964 178.352 176.519 -0.218 0.000 1.212 198 W CA 1.311 58.318 57.345 -0.563 0.000 1.271 198 W CB -0.278 28.741 29.460 -0.735 0.000 1.126 198 W HN 0.229 nan 8.180 nan 0.000 0.535 199 A N 1.029 123.746 122.820 -0.172 0.000 1.908 199 A HA -0.147 4.174 4.320 0.002 0.000 0.218 199 A C 2.215 179.697 177.584 -0.170 0.000 1.181 199 A CA 2.287 54.229 52.037 -0.158 0.000 0.627 199 A CB -1.619 17.348 19.000 -0.055 0.000 0.818 199 A HN 0.360 nan 8.150 nan 0.000 0.445 200 G N -1.031 107.696 108.800 -0.121 0.000 2.418 200 G HA2 -0.258 3.704 3.960 0.002 0.000 0.217 200 G HA3 -0.258 3.704 3.960 0.002 0.000 0.217 200 G C 1.574 176.418 174.900 -0.093 0.000 1.158 200 G CA 1.257 46.316 45.100 -0.068 0.000 0.771 200 G HN 0.524 nan 8.290 nan 0.000 0.545 201 C N 0.237 119.410 119.300 -0.211 0.000 2.413 201 C HA -0.068 4.393 4.460 0.002 0.000 0.277 201 C C 2.983 177.805 174.990 -0.280 0.000 1.265 201 C CA 0.987 59.848 59.018 -0.260 0.000 1.752 201 C CB -0.563 26.866 27.740 -0.518 0.000 1.998 201 C HN 0.424 nan 8.230 nan 0.000 0.489 202 Q N 0.599 120.137 119.800 -0.437 0.000 2.124 202 Q HA -0.159 4.183 4.340 0.002 0.000 0.202 202 Q C 1.943 177.859 176.000 -0.140 0.000 0.977 202 Q CA 1.540 57.161 55.803 -0.302 0.000 0.850 202 Q CB -0.592 27.969 28.738 -0.295 0.000 0.901 202 Q HN 0.745 nan 8.270 nan 0.000 0.429 203 E N 0.220 120.355 120.200 -0.109 0.000 2.072 203 E HA -0.142 4.210 4.350 0.002 0.000 0.191 203 E C 1.613 178.153 176.600 -0.101 0.000 0.985 203 E CA 0.734 57.076 56.400 -0.097 0.000 0.801 203 E CB -0.408 29.249 29.700 -0.073 0.000 0.750 203 E HN 0.280 nan 8.360 nan 0.000 0.452 204 F N 0.955 120.833 119.950 -0.119 0.000 2.171 204 F HA -0.095 4.433 4.527 0.002 0.000 0.300 204 F C 2.226 178.072 175.800 0.076 0.000 1.090 204 F CA 1.546 59.538 58.000 -0.013 0.000 1.293 204 F CB -0.136 38.938 39.000 0.123 0.000 1.013 204 F HN -0.015 nan 8.300 nan 0.000 0.486 205 R N 1.285 121.873 120.500 0.147 0.000 2.200 205 R HA -0.158 4.183 4.340 0.002 0.000 0.234 205 R C 1.865 178.227 176.300 0.104 0.000 1.127 205 R CA 1.530 57.751 56.100 0.201 0.000 0.989 205 R CB -0.570 29.769 30.300 0.065 0.000 0.869 205 R HN 0.273 nan 8.270 nan 0.000 0.459 206 K N -1.010 119.322 120.400 -0.114 0.000 2.280 206 K HA -0.165 4.157 4.320 0.002 0.000 0.202 206 K C 1.425 177.908 176.600 -0.195 0.000 1.047 206 K CA 1.294 57.481 56.287 -0.167 0.000 0.942 206 K CB -0.202 32.147 32.500 -0.251 0.000 0.739 206 K HN 0.230 nan 8.250 nan 0.000 0.457 207 Y N -0.512 119.624 120.300 -0.273 0.000 2.421 207 Y HA -0.121 4.430 4.550 0.002 0.000 0.292 207 Y C 1.527 177.115 175.900 -0.519 0.000 1.136 207 Y CA 0.786 58.593 58.100 -0.488 0.000 1.255 207 Y CB -0.307 37.616 38.460 -0.895 0.000 0.991 207 Y HN 0.005 nan 8.280 nan 0.000 0.552 208 F N -0.683 119.229 119.950 -0.062 0.000 2.664 208 F HA 0.042 4.571 4.527 0.002 0.000 0.296 208 F C 0.866 176.658 175.800 -0.014 0.000 1.125 208 F CA 0.089 58.072 58.000 -0.029 0.000 1.444 208 F CB 0.045 39.049 39.000 0.007 0.000 1.114 208 F HN -0.114 nan 8.300 nan 0.000 0.576 209 D N 0.000 120.473 120.400 0.122 0.000 6.856 209 D HA 0.000 4.641 4.640 0.002 0.000 0.175 209 D CA 0.000 54.040 54.000 0.067 0.000 0.868 209 D CB 0.000 40.828 40.800 0.047 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683