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 3pcm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.022 121.593 120.570 0.002 0.000 2.532 2 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 2 I C 0.350 176.468 176.117 0.002 0.000 1.014 2 I CA -0.169 61.132 61.300 0.002 0.000 1.340 2 I CB 0.804 38.805 38.000 0.003 0.000 1.422 2 I HN 0.333 nan 8.210 nan 0.000 0.528 3 E N 4.925 125.126 120.200 0.002 0.000 2.272 3 E HA 0.501 4.850 4.350 -0.000 0.000 0.269 3 E C -0.870 175.731 176.600 0.002 0.000 0.877 3 E CA -0.844 55.557 56.400 0.002 0.000 0.755 3 E CB 2.663 32.364 29.700 0.001 0.000 1.192 3 E HN 0.159 nan 8.360 nan 0.000 0.422 4 L N 0.902 122.127 121.223 0.002 0.000 2.635 4 L HA 0.428 4.768 4.340 -0.000 0.000 0.250 4 L C 0.386 177.257 176.870 0.002 0.000 1.117 4 L CA -0.772 54.069 54.840 0.002 0.000 0.834 4 L CB 0.181 42.242 42.059 0.003 0.000 1.544 4 L HN 0.458 nan 8.230 nan 0.000 0.511 5 L N 2.099 123.323 121.223 0.001 0.000 2.439 5 L HA 0.261 4.601 4.340 -0.000 0.000 0.269 5 L C -1.848 175.023 176.870 0.002 0.000 1.179 5 L CA -1.574 53.267 54.840 0.001 0.000 0.828 5 L CB 0.300 42.360 42.059 0.000 0.000 1.106 5 L HN 0.488 nan 8.230 nan 0.000 0.467 6 P HA 0.126 nan 4.420 nan 0.000 0.285 6 P C -0.758 176.544 177.300 0.003 0.000 1.259 6 P CA -0.555 62.547 63.100 0.002 0.000 0.794 6 P CB 0.945 32.645 31.700 0.001 0.000 0.940 7 E N 1.452 121.655 120.200 0.005 0.000 2.413 7 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 7 E C -0.432 176.173 176.600 0.009 0.000 1.015 7 E CA -0.181 56.224 56.400 0.009 0.000 0.916 7 E CB 0.384 30.092 29.700 0.013 0.000 0.947 7 E HN 0.348 nan 8.360 nan 0.000 0.440 8 T N 6.167 120.727 114.554 0.010 0.000 2.902 8 T HA 0.123 4.473 4.350 -0.000 0.000 0.301 8 T C -2.180 172.530 174.700 0.016 0.000 1.012 8 T CA -0.953 61.153 62.100 0.010 0.000 1.151 8 T CB 0.501 69.374 68.868 0.008 0.000 0.946 8 T HN 0.411 nan 8.240 nan 0.000 0.542 9 P HA 0.205 nan 4.420 nan 0.000 0.271 9 P C -0.127 177.188 177.300 0.024 0.000 1.218 9 P CA -0.346 62.762 63.100 0.014 0.000 0.780 9 P CB 0.528 32.232 31.700 0.007 0.000 0.901 10 S N 1.800 117.520 115.700 0.034 0.000 2.593 10 S HA 0.239 4.709 4.470 -0.000 0.000 0.269 10 S C -0.502 174.122 174.600 0.039 0.000 1.334 10 S CA -0.289 57.946 58.200 0.058 0.000 1.015 10 S CB -0.064 63.175 63.200 0.065 0.000 0.912 10 S HN 0.321 nan 8.310 nan 0.000 0.541 11 Q N 1.030 120.860 119.800 0.049 0.000 2.418 11 Q HA 0.237 4.577 4.340 -0.000 0.000 0.282 11 Q C -0.559 175.469 176.000 0.047 0.000 1.044 11 Q CA -0.609 55.212 55.803 0.030 0.000 0.813 11 Q CB 1.597 30.343 28.738 0.014 0.000 1.428 11 Q HN 0.769 nan 8.270 nan 0.000 0.402 12 T N -0.020 114.552 114.554 0.031 0.000 2.906 12 T HA 0.143 4.493 4.350 -0.000 0.000 0.320 12 T C 1.190 175.908 174.700 0.030 0.000 1.088 12 T CA 0.869 62.993 62.100 0.039 0.000 1.120 12 T CB 0.523 69.395 68.868 0.006 0.000 1.000 12 T HN 0.643 nan 8.240 nan 0.000 0.550 13 A N 3.204 126.053 122.820 0.048 0.000 2.066 13 A HA 0.476 4.796 4.320 -0.000 0.000 0.218 13 A C 1.450 178.997 177.584 -0.061 0.000 1.157 13 A CA 1.049 53.074 52.037 -0.021 0.000 0.670 13 A CB -1.357 17.637 19.000 -0.010 0.000 0.804 13 A HN 2.016 nan 8.150 nan 0.000 0.453 14 G N -1.511 107.257 108.800 -0.052 0.000 2.781 14 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.683 14 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.683 14 G C -1.372 173.430 174.900 -0.163 0.000 1.390 14 G CA -0.198 44.836 45.100 -0.109 0.000 0.850 14 G HN 0.170 nan 8.290 nan 0.000 0.557 15 P HA -0.010 nan 4.420 nan 0.000 0.223 15 P C 0.736 177.861 177.300 -0.291 0.000 1.151 15 P CA 1.470 64.348 63.100 -0.371 0.000 0.787 15 P CB -0.025 31.285 31.700 -0.650 0.000 0.788 16 Y N -1.227 119.093 120.300 0.033 0.000 2.532 16 Y HA 0.161 4.711 4.550 -0.000 0.000 0.283 16 Y C 2.255 178.145 175.900 -0.016 0.000 1.181 16 Y CA -0.930 57.204 58.100 0.057 0.000 1.256 16 Y CB -1.316 37.159 38.460 0.024 0.000 1.112 16 Y HN -0.235 nan 8.280 nan 0.000 0.521 17 V N 0.487 120.358 119.914 -0.072 0.000 2.428 17 V HA -0.398 3.721 4.120 -0.000 0.000 0.255 17 V C 1.824 177.737 176.094 -0.302 0.000 1.080 17 V CA 2.495 64.630 62.300 -0.275 0.000 1.083 17 V CB -0.273 31.295 31.823 -0.425 0.000 0.665 17 V HN 0.567 nan 8.190 nan 0.000 0.461 18 H N 0.363 119.455 119.070 0.036 0.000 2.421 18 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 18 H C 2.186 177.518 175.328 0.007 0.000 1.087 18 H CA 2.011 58.093 56.048 0.056 0.000 1.330 18 H CB -0.484 29.398 29.762 0.200 0.000 1.388 18 H HN 0.693 nan 8.280 nan 0.000 0.526 19 I N -1.676 118.969 120.570 0.125 0.000 2.361 19 I HA -0.064 4.106 4.170 -0.000 0.000 0.251 19 I C 2.285 178.393 176.117 -0.016 0.000 1.133 19 I CA 1.922 63.252 61.300 0.050 0.000 1.413 19 I CB -0.322 37.700 38.000 0.036 0.000 1.073 19 I HN 0.205 nan 8.210 nan 0.000 0.424 20 G N 1.232 109.996 108.800 -0.061 0.000 2.545 20 G HA2 0.218 4.178 3.960 -0.000 0.000 0.212 20 G HA3 0.218 4.178 3.960 -0.000 0.000 0.212 20 G C 1.500 176.316 174.900 -0.140 0.000 1.144 20 G CA 0.164 45.202 45.100 -0.104 0.000 0.813 20 G HN 0.398 nan 8.290 nan 0.000 0.531 21 L N -0.383 120.713 121.223 -0.212 0.000 2.817 21 L HA 0.508 4.848 4.340 -0.000 0.000 0.248 21 L C 0.820 177.692 176.870 0.003 0.000 1.133 21 L CA 0.225 54.934 54.840 -0.218 0.000 0.935 21 L CB 0.891 42.515 42.059 -0.726 0.000 1.266 21 L HN 0.202 nan 8.230 nan 0.000 0.535 22 A N -0.118 122.699 122.820 -0.006 0.000 3.399 22 A HA 0.379 4.699 4.320 -0.000 0.000 0.262 22 A C 0.471 177.989 177.584 -0.110 0.000 1.145 22 A CA -0.360 51.643 52.037 -0.057 0.000 0.916 22 A CB 0.054 19.214 19.000 0.266 0.000 1.360 22 A HN 0.053 nan 8.150 nan 0.000 0.628 23 L N 0.404 121.542 121.223 -0.142 0.000 2.010 23 L HA -0.257 4.083 4.340 -0.000 0.000 0.219 23 L C 2.390 179.186 176.870 -0.123 0.000 1.077 23 L CA 2.656 57.434 54.840 -0.104 0.000 0.773 23 L CB -0.553 41.449 42.059 -0.095 0.000 0.892 23 L HN 0.793 nan 8.230 nan 0.000 0.436 24 E N -0.970 119.089 120.200 -0.234 0.000 2.033 24 E HA -0.310 4.040 4.350 -0.000 0.000 0.199 24 E C 2.256 178.767 176.600 -0.149 0.000 1.011 24 E CA 1.467 57.738 56.400 -0.214 0.000 0.815 24 E CB -0.260 29.232 29.700 -0.345 0.000 0.755 24 E HN 0.508 nan 8.360 nan 0.000 0.451 25 A N 0.917 123.626 122.820 -0.185 0.000 1.917 25 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 25 A C 2.350 179.911 177.584 -0.038 0.000 1.182 25 A CA 2.033 53.965 52.037 -0.175 0.000 0.633 25 A CB -0.856 18.005 19.000 -0.232 0.000 0.819 25 A HN 0.384 nan 8.150 nan 0.000 0.448 26 A N -1.746 121.110 122.820 0.060 0.000 2.070 26 A HA 0.305 4.624 4.320 -0.000 0.000 0.220 26 A C 1.981 179.615 177.584 0.083 0.000 1.159 26 A CA 1.631 53.754 52.037 0.143 0.000 0.656 26 A CB -1.100 17.975 19.000 0.124 0.000 0.800 26 A HN 2.119 nan 8.150 nan 0.000 0.453 27 G N -1.058 107.759 108.800 0.027 0.000 2.204 27 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 27 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 27 G C -0.426 174.471 174.900 -0.004 0.000 1.062 27 G CA 0.120 45.227 45.100 0.011 0.000 0.798 27 G HN 0.508 nan 8.290 nan 0.000 0.496 28 N N 0.575 119.265 118.700 -0.017 0.000 2.384 28 N HA 0.644 5.384 4.740 -0.000 0.000 0.301 28 N C -2.393 173.095 175.510 -0.036 0.000 1.133 28 N CA -1.647 51.389 53.050 -0.023 0.000 0.853 28 N CB 1.793 40.268 38.487 -0.020 0.000 1.241 28 N HN 0.094 nan 8.380 nan 0.000 0.502 29 P HA 0.047 nan 4.420 nan 0.000 0.268 29 P C 0.004 177.281 177.300 -0.039 0.000 1.204 29 P CA -0.040 63.041 63.100 -0.031 0.000 0.768 29 P CB 0.145 31.832 31.700 -0.022 0.000 0.842 30 T N 1.438 115.965 114.554 -0.044 0.000 2.824 30 T HA 0.482 4.832 4.350 -0.000 0.000 0.277 30 T C 0.517 175.201 174.700 -0.026 0.000 0.975 30 T CA -0.706 61.365 62.100 -0.048 0.000 0.966 30 T CB 0.999 69.827 68.868 -0.066 0.000 1.054 30 T HN 0.295 nan 8.240 nan 0.000 0.533 31 R N -0.215 120.275 120.500 -0.017 0.000 2.700 31 R HA 0.398 4.738 4.340 -0.000 0.000 0.253 31 R C 0.906 177.212 176.300 0.009 0.000 1.091 31 R CA -0.695 55.403 56.100 -0.003 0.000 1.104 31 R CB 0.305 30.606 30.300 0.001 0.000 1.202 31 R HN 0.673 nan 8.270 nan 0.000 0.532 32 D N 0.534 120.944 120.400 0.016 0.000 2.116 32 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 32 D C -0.097 176.228 176.300 0.041 0.000 0.998 32 D CA 1.695 55.710 54.000 0.025 0.000 0.836 32 D CB 0.257 41.072 40.800 0.025 0.000 0.951 32 D HN 0.265 nan 8.370 nan 0.000 0.449 33 Q N 0.188 120.020 119.800 0.052 0.000 2.330 33 Q HA 0.396 4.735 4.340 -0.000 0.000 0.269 33 Q C -0.929 175.125 176.000 0.091 0.000 1.022 33 Q CA -0.582 55.272 55.803 0.085 0.000 0.796 33 Q CB 2.327 31.126 28.738 0.103 0.000 1.271 33 Q HN 0.019 nan 8.270 nan 0.000 0.450 34 E N 2.381 122.654 120.200 0.123 0.000 2.314 34 E HA 0.412 4.762 4.350 -0.000 0.000 0.272 34 E C -0.814 175.928 176.600 0.236 0.000 0.884 34 E CA -0.699 55.780 56.400 0.132 0.000 0.753 34 E CB 2.402 32.144 29.700 0.071 0.000 1.213 34 E HN 0.554 nan 8.360 nan 0.000 0.432 35 I N 2.482 123.194 120.570 0.237 0.000 2.322 35 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 35 I C 0.330 176.720 176.117 0.456 0.000 1.060 35 I CA -0.183 61.287 61.300 0.283 0.000 1.309 35 I CB 0.646 38.715 38.000 0.114 0.000 1.415 35 I HN 0.273 nan 8.210 nan 0.000 0.492 36 W N 5.900 127.280 121.300 0.133 0.000 3.810 36 W HA 0.184 4.843 4.660 -0.001 0.000 0.395 36 W C 0.615 177.176 176.519 0.070 0.000 1.216 36 W CA -0.571 56.832 57.345 0.097 0.000 0.895 36 W CB 1.187 30.709 29.460 0.103 0.000 2.031 36 W HN 0.514 nan 8.180 nan 0.000 0.639 37 N N 1.780 120.124 118.700 -0.593 0.000 2.362 37 N HA 0.005 4.745 4.740 -0.000 0.000 0.204 37 N C -0.396 175.081 175.510 -0.055 0.000 1.166 37 N CA 0.202 52.960 53.050 -0.487 0.000 0.831 37 N CB -0.133 37.884 38.487 -0.784 0.000 1.008 37 N HN 0.223 nan 8.380 nan 0.000 0.472 38 R N 0.369 120.895 120.500 0.045 0.000 2.363 38 R HA 0.305 4.644 4.340 -0.000 0.000 0.297 38 R C 0.111 176.438 176.300 0.046 0.000 1.208 38 R CA -0.444 55.718 56.100 0.103 0.000 1.121 38 R CB 0.341 30.700 30.300 0.099 0.000 1.124 38 R HN -0.005 nan 8.270 nan 0.000 0.561 39 L N 1.735 122.956 121.223 -0.003 0.000 2.240 39 L HA 0.249 4.588 4.340 -0.000 0.000 0.211 39 L C 0.707 177.479 176.870 -0.165 0.000 1.106 39 L CA 1.073 55.813 54.840 -0.168 0.000 0.793 39 L CB 0.039 41.965 42.059 -0.221 0.000 0.927 39 L HN 0.512 nan 8.230 nan 0.000 0.446 40 A N -0.824 122.039 122.820 0.073 0.000 2.371 40 A HA 0.568 4.888 4.320 -0.000 0.000 0.311 40 A C -0.322 177.376 177.584 0.191 0.000 1.068 40 A CA -0.682 51.472 52.037 0.196 0.000 0.744 40 A CB 0.886 19.998 19.000 0.187 0.000 1.239 40 A HN 0.003 nan 8.150 nan 0.000 0.435 41 K N 2.504 123.018 120.400 0.191 0.000 2.144 41 K HA 0.316 4.636 4.320 -0.000 0.000 0.270 41 K C -1.799 174.937 176.600 0.226 0.000 1.005 41 K CA -1.818 54.561 56.287 0.153 0.000 0.932 41 K CB 1.120 33.678 32.500 0.096 0.000 1.021 41 K HN 0.295 nan 8.250 nan 0.000 0.462 42 P HA -0.254 nan 4.420 nan 0.000 0.218 42 P C 0.347 177.620 177.300 -0.045 0.000 1.150 42 P CA 1.523 64.615 63.100 -0.012 0.000 0.841 42 P CB 0.061 31.740 31.700 -0.034 0.000 0.784 43 D N -1.738 118.688 120.400 0.044 0.000 2.325 43 D HA 0.112 4.752 4.640 -0.000 0.000 0.234 43 D C 0.146 176.506 176.300 0.100 0.000 1.122 43 D CA -0.246 53.778 54.000 0.040 0.000 0.850 43 D CB -0.080 40.735 40.800 0.025 0.000 0.921 43 D HN 0.020 nan 8.370 nan 0.000 0.513 44 A N 2.207 125.159 122.820 0.219 0.000 2.331 44 A HA 0.469 4.789 4.320 -0.000 0.000 0.283 44 A C -2.197 175.503 177.584 0.194 0.000 1.142 44 A CA -1.289 50.868 52.037 0.200 0.000 0.812 44 A CB 0.497 19.625 19.000 0.214 0.000 1.074 44 A HN 0.096 nan 8.150 nan 0.000 0.497 45 P HA 0.434 nan 4.420 nan 0.000 0.269 45 P C 0.452 177.704 177.300 -0.080 0.000 1.215 45 P CA 1.137 64.230 63.100 -0.011 0.000 0.780 45 P CB 0.793 32.457 31.700 -0.060 0.000 0.898 46 G N 0.729 109.492 108.800 -0.062 0.000 2.479 46 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 46 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 46 G C -1.222 173.665 174.900 -0.021 0.000 1.295 46 G CA -0.746 44.281 45.100 -0.120 0.000 0.922 46 G HN 0.697 nan 8.290 nan 0.000 0.582 47 E N 0.474 120.632 120.200 -0.069 0.000 2.105 47 E HA 0.247 4.596 4.350 -0.000 0.000 0.285 47 E C 0.098 176.704 176.600 0.009 0.000 1.055 47 E CA -0.539 55.865 56.400 0.006 0.000 0.843 47 E CB 0.030 29.707 29.700 -0.037 0.000 1.067 47 E HN 0.491 nan 8.360 nan 0.000 0.398 48 H N 5.431 124.497 119.070 -0.008 0.000 2.929 48 H HA 0.145 4.701 4.556 -0.000 0.000 0.317 48 H C 0.423 175.785 175.328 0.057 0.000 1.031 48 H CA 0.382 56.450 56.048 0.034 0.000 1.466 48 H CB 0.388 30.178 29.762 0.047 0.000 1.482 48 H HN 0.488 nan 8.280 nan 0.000 0.561 49 I N 0.867 121.514 120.570 0.129 0.000 3.074 49 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 49 I C -1.490 174.718 176.117 0.151 0.000 1.153 49 I CA -1.398 59.999 61.300 0.161 0.000 0.993 49 I CB 2.413 40.556 38.000 0.238 0.000 1.237 49 I HN 0.265 nan 8.210 nan 0.000 0.443 50 L N 4.065 125.367 121.223 0.131 0.000 2.341 50 L HA 0.670 5.010 4.340 -0.000 0.000 0.278 50 L C -1.560 175.366 176.870 0.093 0.000 1.005 50 L CA -0.286 54.578 54.840 0.039 0.000 0.818 50 L CB 1.621 43.677 42.059 -0.005 0.000 1.259 50 L HN 0.623 nan 8.230 nan 0.000 0.418 51 L N 6.389 127.653 121.223 0.069 0.000 2.329 51 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 51 L C -1.105 175.716 176.870 -0.081 0.000 1.014 51 L CA -0.967 53.961 54.840 0.147 0.000 0.814 51 L CB 1.817 44.066 42.059 0.318 0.000 1.257 51 L HN 0.577 nan 8.230 nan 0.000 0.424 52 L N 0.931 121.936 121.223 -0.363 0.000 2.518 52 L HA 1.075 5.415 4.340 -0.000 0.000 0.257 52 L C -0.608 175.627 176.870 -1.059 0.000 0.980 52 L CA -0.716 53.635 54.840 -0.816 0.000 0.837 52 L CB 1.135 42.948 42.059 -0.410 0.000 1.410 52 L HN 0.625 nan 8.230 nan 0.000 0.410 53 G N 0.682 108.601 108.800 -1.469 0.000 2.451 53 G HA2 0.563 4.523 3.960 -0.000 0.000 0.292 53 G HA3 0.563 4.523 3.960 -0.000 0.000 0.292 53 G C -2.092 172.372 174.900 -0.726 0.000 1.427 53 G CA -0.595 43.965 45.100 -0.899 0.000 0.792 53 G HN 0.795 nan 8.290 nan 0.000 0.498 54 Q N -1.279 118.367 119.800 -0.256 0.000 2.433 54 Q HA 0.698 5.038 4.340 -0.000 0.000 0.279 54 Q C -1.036 174.894 176.000 -0.117 0.000 1.105 54 Q CA -0.982 54.705 55.803 -0.193 0.000 0.815 54 Q CB 3.267 31.825 28.738 -0.300 0.000 1.403 54 Q HN 0.422 nan 8.270 nan 0.000 0.435 55 V N 1.784 121.575 119.914 -0.206 0.000 2.448 55 V HA 0.441 4.560 4.120 -0.000 0.000 0.295 55 V C -1.366 174.525 176.094 -0.339 0.000 1.025 55 V CA -0.789 61.444 62.300 -0.112 0.000 0.859 55 V CB 0.639 32.504 31.823 0.071 0.000 0.988 55 V HN 0.615 nan 8.190 nan 0.000 0.431 56 Y N 2.482 122.822 120.300 0.067 0.000 2.409 56 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 56 Y C 0.395 176.319 175.900 0.041 0.000 1.033 56 Y CA -1.124 57.003 58.100 0.046 0.000 1.094 56 Y CB 1.495 39.960 38.460 0.009 0.000 1.210 56 Y HN 0.839 nan 8.280 nan 0.000 0.456 57 D N -0.017 120.492 120.400 0.181 0.000 2.478 57 D HA 0.217 4.857 4.640 -0.000 0.000 0.269 57 D C 1.453 177.793 176.300 0.066 0.000 1.232 57 D CA -0.415 53.648 54.000 0.105 0.000 1.059 57 D CB 0.327 41.181 40.800 0.090 0.000 1.104 57 D HN 0.636 nan 8.370 nan 0.000 0.566 58 G N -1.056 107.761 108.800 0.029 0.000 2.470 58 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 58 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 58 G C 0.945 175.811 174.900 -0.056 0.000 1.121 58 G CA 0.243 45.341 45.100 -0.003 0.000 0.766 58 G HN 0.481 nan 8.290 nan 0.000 0.553 59 N N 0.265 118.895 118.700 -0.117 0.000 2.280 59 N HA 0.126 4.865 4.740 -0.000 0.000 0.192 59 N C 1.657 176.887 175.510 -0.468 0.000 1.109 59 N CA 0.797 53.682 53.050 -0.274 0.000 0.855 59 N CB 0.591 38.898 38.487 -0.300 0.000 0.974 59 N HN 0.372 nan 8.380 nan 0.000 0.482 60 G N 0.626 109.273 108.800 -0.256 0.000 2.159 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.256 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.256 60 G C -0.283 174.633 174.900 0.027 0.000 0.977 60 G CA 0.111 45.120 45.100 -0.152 0.000 0.652 60 G HN 0.559 nan 8.290 nan 0.000 0.531 61 H N -0.475 118.712 119.070 0.196 0.000 2.511 61 H HA 0.618 5.174 4.556 -0.000 0.000 0.346 61 H C 1.010 176.442 175.328 0.172 0.000 1.128 61 H CA -0.936 55.220 56.048 0.181 0.000 1.342 61 H CB 0.992 30.814 29.762 0.100 0.000 1.470 61 H HN 0.194 nan 8.280 nan 0.000 0.546 62 L N 2.151 123.501 121.223 0.213 0.000 2.456 62 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 62 L C -0.285 176.613 176.870 0.048 0.000 1.189 62 L CA -0.415 54.414 54.840 -0.018 0.000 0.846 62 L CB 0.483 42.522 42.059 -0.034 0.000 1.111 62 L HN 0.392 nan 8.230 nan 0.000 0.475 63 V N 4.604 124.522 119.914 0.007 0.000 2.304 63 V HA 0.214 4.334 4.120 -0.000 0.000 0.269 63 V C 0.882 177.042 176.094 0.111 0.000 1.036 63 V CA -0.319 62.025 62.300 0.073 0.000 0.840 63 V CB 0.786 32.652 31.823 0.072 0.000 1.036 63 V HN 0.706 nan 8.190 nan 0.000 0.466 64 R N 1.963 122.555 120.500 0.155 0.000 2.317 64 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 64 R C 0.328 176.873 176.300 0.409 0.000 0.914 64 R CA 0.334 56.581 56.100 0.244 0.000 1.060 64 R CB 0.193 30.643 30.300 0.250 0.000 1.015 64 R HN 0.838 nan 8.270 nan 0.000 0.498 65 D N -0.530 120.082 120.400 0.355 0.000 2.538 65 D HA -0.017 4.622 4.640 -0.000 0.000 0.231 65 D C -0.073 176.460 176.300 0.389 0.000 1.229 65 D CA -0.402 53.893 54.000 0.491 0.000 0.828 65 D CB 0.114 41.102 40.800 0.312 0.000 1.035 65 D HN -0.046 nan 8.370 nan 0.000 0.495 66 S N -0.139 115.753 115.700 0.319 0.000 2.580 66 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 66 S C -0.381 174.415 174.600 0.327 0.000 1.329 66 S CA -0.863 57.493 58.200 0.259 0.000 1.036 66 S CB 0.802 64.105 63.200 0.173 0.000 0.919 66 S HN 0.227 nan 8.310 nan 0.000 0.515 67 F N 2.374 122.401 119.950 0.129 0.000 2.518 67 F HA 0.719 5.246 4.527 -0.000 0.000 0.323 67 F C -1.721 174.160 175.800 0.135 0.000 1.129 67 F CA -1.231 56.834 58.000 0.108 0.000 0.920 67 F CB 1.058 40.069 39.000 0.018 0.000 1.160 67 F HN 0.543 nan 8.300 nan 0.000 0.440 68 L N 5.042 125.819 121.223 -0.743 0.000 2.354 68 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 68 L C -0.842 175.556 176.870 -0.788 0.000 1.005 68 L CA -0.541 53.934 54.840 -0.607 0.000 0.819 68 L CB 2.195 43.879 42.059 -0.625 0.000 1.311 68 L HN 0.544 nan 8.230 nan 0.000 0.423 69 E N 1.405 121.366 120.200 -0.399 0.000 2.222 69 E HA 0.705 5.055 4.350 -0.000 0.000 0.267 69 E C -1.306 175.172 176.600 -0.203 0.000 0.884 69 E CA -0.840 55.368 56.400 -0.320 0.000 0.764 69 E CB 3.014 32.742 29.700 0.047 0.000 1.169 69 E HN 0.416 nan 8.360 nan 0.000 0.413 70 V N -0.428 119.304 119.914 -0.303 0.000 2.823 70 V HA 0.644 4.763 4.120 -0.000 0.000 0.312 70 V C -1.130 175.066 176.094 0.169 0.000 1.072 70 V CA -0.880 61.374 62.300 -0.076 0.000 0.937 70 V CB 2.163 33.882 31.823 -0.173 0.000 1.013 70 V HN 0.823 nan 8.190 nan 0.000 0.430 71 W N 5.612 126.964 121.300 0.087 0.000 2.756 71 W HA 0.670 5.330 4.660 0.000 0.000 0.333 71 W C -1.337 175.338 176.519 0.259 0.000 1.025 71 W CA -0.448 57.037 57.345 0.233 0.000 1.246 71 W CB 2.015 31.633 29.460 0.263 0.000 1.358 71 W HN 1.025 nan 8.180 nan 0.000 0.444 72 Q N 3.891 123.574 119.800 -0.195 0.000 2.462 72 Q HA 0.773 5.113 4.340 -0.000 0.000 0.285 72 Q C -1.338 174.306 176.000 -0.594 0.000 1.035 72 Q CA -0.947 54.690 55.803 -0.277 0.000 0.799 72 Q CB 2.069 30.725 28.738 -0.137 0.000 1.452 72 Q HN 0.358 nan 8.270 nan 0.000 0.404 73 A N 1.410 123.628 122.820 -1.003 0.000 2.332 73 A HA 0.433 4.752 4.320 -0.000 0.000 0.258 73 A C -0.285 176.957 177.584 -0.569 0.000 1.087 73 A CA 0.009 51.384 52.037 -1.103 0.000 0.802 73 A CB 0.050 18.360 19.000 -1.149 0.000 1.042 73 A HN 0.881 nan 8.150 nan 0.000 0.489 74 D N 0.060 120.131 120.400 -0.549 0.000 2.447 74 D HA 0.386 5.026 4.640 -0.000 0.000 0.265 74 D C 1.193 177.134 176.300 -0.598 0.000 1.250 74 D CA 0.148 53.639 54.000 -0.848 0.000 1.046 74 D CB 0.220 40.558 40.800 -0.770 0.000 1.095 74 D HN 0.477 nan 8.370 nan 0.000 0.555 75 A N 0.013 122.479 122.820 -0.590 0.000 1.986 75 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 75 A C 1.638 179.047 177.584 -0.291 0.000 1.171 75 A CA 1.589 53.393 52.037 -0.388 0.000 0.640 75 A CB -0.808 17.994 19.000 -0.331 0.000 0.811 75 A HN 0.565 nan 8.150 nan 0.000 0.451 76 N N -0.836 117.698 118.700 -0.276 0.000 2.398 76 N HA 0.175 4.915 4.740 -0.000 0.000 0.188 76 N C 1.018 176.406 175.510 -0.203 0.000 1.122 76 N CA 0.998 53.928 53.050 -0.200 0.000 0.866 76 N CB 0.128 38.521 38.487 -0.157 0.000 0.970 76 N HN 0.681 nan 8.380 nan 0.000 0.462 77 G N 0.821 109.455 108.800 -0.277 0.000 2.182 77 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 77 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 77 G C -0.443 174.284 174.900 -0.288 0.000 1.042 77 G CA -0.180 44.746 45.100 -0.290 0.000 0.775 77 G HN 0.395 nan 8.290 nan 0.000 0.501 78 E N -0.700 119.313 120.200 -0.312 0.000 2.199 78 E HA 0.456 4.806 4.350 -0.000 0.000 0.265 78 E C -0.798 175.642 176.600 -0.266 0.000 0.882 78 E CA -0.974 55.299 56.400 -0.212 0.000 0.759 78 E CB 1.221 30.863 29.700 -0.096 0.000 1.148 78 E HN 0.260 nan 8.360 nan 0.000 0.412 79 Y N 2.136 122.387 120.300 -0.081 0.000 2.480 79 Y HA 0.019 4.569 4.550 -0.000 0.000 0.341 79 Y C 0.489 176.404 175.900 0.025 0.000 1.031 79 Y CA -0.205 57.821 58.100 -0.123 0.000 1.295 79 Y CB 0.628 39.048 38.460 -0.066 0.000 1.162 79 Y HN 0.235 nan 8.280 nan 0.000 0.523 80 Q N 3.919 123.816 119.800 0.163 0.000 2.566 80 Q HA 0.047 4.386 4.340 -0.000 0.000 0.221 80 Q C 0.478 176.676 176.000 0.330 0.000 1.195 80 Q CA -0.203 55.730 55.803 0.216 0.000 0.967 80 Q CB 0.485 29.353 28.738 0.217 0.000 1.337 80 Q HN 0.801 nan 8.270 nan 0.000 0.553 81 D N 0.313 120.946 120.400 0.389 0.000 2.234 81 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 81 D C 0.301 176.766 176.300 0.275 0.000 0.962 81 D CA 0.289 54.550 54.000 0.436 0.000 0.855 81 D CB 0.166 41.186 40.800 0.367 0.000 0.951 81 D HN 0.262 nan 8.370 nan 0.000 0.500 82 A N 0.452 123.389 122.820 0.196 0.000 2.544 82 A HA 0.197 4.516 4.320 -0.000 0.000 0.301 82 A C -0.765 176.905 177.584 0.144 0.000 1.368 82 A CA -0.483 51.639 52.037 0.142 0.000 1.045 82 A CB -1.233 17.824 19.000 0.094 0.000 1.129 82 A HN 0.315 nan 8.150 nan 0.000 0.540 83 Y N 3.687 124.040 120.300 0.088 0.000 2.465 83 Y HA 0.332 4.882 4.550 -0.000 0.000 0.331 83 Y C 0.218 176.160 175.900 0.069 0.000 1.102 83 Y CA 0.660 58.815 58.100 0.092 0.000 1.358 83 Y CB 0.357 38.872 38.460 0.092 0.000 1.213 83 Y HN 0.727 nan 8.280 nan 0.000 0.525 84 N N 5.753 124.192 118.700 -0.435 0.000 2.554 84 N HA 0.091 4.831 4.740 -0.000 0.000 0.271 84 N C -0.356 174.964 175.510 -0.315 0.000 1.081 84 N CA -0.502 52.421 53.050 -0.211 0.000 0.994 84 N CB 1.049 39.494 38.487 -0.071 0.000 1.641 84 N HN 0.804 nan 8.380 nan 0.000 0.511 85 L N 1.907 123.042 121.223 -0.146 0.000 2.353 85 L HA -0.042 4.298 4.340 -0.000 0.000 0.220 85 L C 1.487 178.325 176.870 -0.052 0.000 1.133 85 L CA 1.060 55.855 54.840 -0.075 0.000 0.798 85 L CB -0.009 42.075 42.059 0.041 0.000 0.922 85 L HN 0.623 nan 8.230 nan 0.000 0.445 86 E N -0.404 119.768 120.200 -0.048 0.000 2.158 86 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 86 E C 0.433 177.016 176.600 -0.027 0.000 0.982 86 E CA -0.196 56.191 56.400 -0.021 0.000 0.823 86 E CB 0.161 29.857 29.700 -0.007 0.000 0.766 86 E HN 0.425 nan 8.360 nan 0.000 0.468 87 N N 0.566 119.230 118.700 -0.060 0.000 2.292 87 N HA -0.091 4.649 4.740 -0.000 0.000 0.242 87 N C 0.422 175.926 175.510 -0.010 0.000 1.243 87 N CA 0.449 53.473 53.050 -0.043 0.000 0.851 87 N CB 0.715 39.142 38.487 -0.100 0.000 1.093 87 N HN 0.098 nan 8.380 nan 0.000 0.450 88 A N 1.193 124.039 122.820 0.043 0.000 2.072 88 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 88 A C 0.262 177.941 177.584 0.157 0.000 1.156 88 A CA 0.772 52.861 52.037 0.086 0.000 0.701 88 A CB -0.110 18.944 19.000 0.091 0.000 0.816 88 A HN 0.576 nan 8.150 nan 0.000 0.458 89 F N -0.356 119.575 119.950 -0.032 0.000 2.596 89 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 89 F C -1.752 174.017 175.800 -0.052 0.000 1.116 89 F CA -1.228 56.745 58.000 -0.044 0.000 0.957 89 F CB 1.403 40.365 39.000 -0.064 0.000 1.250 89 F HN -0.081 nan 8.300 nan 0.000 0.444 90 N N 3.249 121.361 118.700 -0.980 0.000 2.314 90 N HA 0.220 4.960 4.740 -0.000 0.000 0.294 90 N C -0.134 174.804 175.510 -0.953 0.000 1.029 90 N CA -0.381 52.281 53.050 -0.647 0.000 0.845 90 N CB 2.223 40.458 38.487 -0.419 0.000 1.321 90 N HN 0.601 nan 8.380 nan 0.000 0.481 91 S N 0.798 116.298 115.700 -0.334 0.000 2.481 91 S HA 0.054 4.524 4.470 -0.000 0.000 0.231 91 S C 0.237 174.918 174.600 0.135 0.000 0.996 91 S CA 0.528 58.620 58.200 -0.181 0.000 0.942 91 S CB -0.087 62.938 63.200 -0.292 0.000 0.768 91 S HN 0.509 nan 8.310 nan 0.000 0.520 92 F N 0.662 120.767 119.950 0.259 0.000 2.480 92 F HA 0.680 5.207 4.527 -0.000 0.000 0.329 92 F C 0.273 176.208 175.800 0.224 0.000 1.091 92 F CA -0.364 57.865 58.000 0.382 0.000 0.972 92 F CB 1.420 40.694 39.000 0.457 0.000 1.150 92 F HN -0.002 nan 8.300 nan 0.000 0.467 93 G N 4.404 112.763 108.800 -0.735 0.000 2.660 93 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 93 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 93 G C -1.998 172.414 174.900 -0.813 0.000 1.432 93 G CA -1.110 43.652 45.100 -0.562 0.000 0.807 93 G HN 0.671 nan 8.290 nan 0.000 0.485 94 R N -0.644 119.547 120.500 -0.515 0.000 2.725 94 R HA 0.818 5.158 4.340 -0.000 0.000 0.277 94 R C -1.267 174.528 176.300 -0.840 0.000 0.987 94 R CA -0.773 55.024 56.100 -0.505 0.000 0.901 94 R CB 2.490 32.765 30.300 -0.042 0.000 1.207 94 R HN 0.645 nan 8.270 nan 0.000 0.463 95 T N -0.237 113.804 114.554 -0.855 0.000 2.769 95 T HA 0.779 5.129 4.350 -0.000 0.000 0.306 95 T C -1.897 172.615 174.700 -0.313 0.000 1.400 95 T CA -0.359 61.190 62.100 -0.918 0.000 1.007 95 T CB 1.929 70.456 68.868 -0.569 0.000 1.392 95 T HN 0.749 nan 8.240 nan 0.000 0.500 96 A N 1.168 124.025 122.820 0.062 0.000 2.606 96 A HA 0.791 5.111 4.320 -0.000 0.000 0.293 96 A C -0.157 177.603 177.584 0.292 0.000 1.082 96 A CA -0.380 51.843 52.037 0.311 0.000 0.685 96 A CB 1.210 20.604 19.000 0.658 0.000 1.284 96 A HN 1.192 nan 8.150 nan 0.000 0.408 97 T N -0.161 114.563 114.554 0.283 0.000 2.889 97 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 97 T C 0.531 175.258 174.700 0.044 0.000 0.995 97 T CA 0.319 62.548 62.100 0.216 0.000 1.092 97 T CB 0.507 69.518 68.868 0.237 0.000 0.954 97 T HN 1.473 nan 8.240 nan 0.000 0.506 98 T N 1.277 115.830 114.554 -0.002 0.000 2.940 98 T HA 0.172 4.522 4.350 -0.000 0.000 0.309 98 T C 0.694 175.376 174.700 -0.030 0.000 1.056 98 T CA -0.635 61.391 62.100 -0.125 0.000 1.137 98 T CB -0.029 68.821 68.868 -0.030 0.000 0.976 98 T HN 0.433 nan 8.240 nan 0.000 0.547 99 F N 1.321 121.291 119.950 0.033 0.000 2.365 99 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 99 F C 2.005 177.822 175.800 0.028 0.000 1.090 99 F CA 0.365 58.380 58.000 0.026 0.000 1.408 99 F CB -0.730 38.273 39.000 0.005 0.000 1.060 99 F HN 0.711 nan 8.300 nan 0.000 0.534 100 D N 0.359 120.857 120.400 0.163 0.000 2.237 100 D HA 0.030 4.670 4.640 -0.000 0.000 0.267 100 D C 2.247 178.591 176.300 0.073 0.000 1.226 100 D CA 0.729 54.790 54.000 0.103 0.000 0.947 100 D CB -1.051 39.794 40.800 0.075 0.000 0.941 100 D HN 0.068 nan 8.370 nan 0.000 0.333 101 A N 0.115 122.963 122.820 0.046 0.000 1.958 101 A HA 0.079 4.399 4.320 -0.000 0.000 0.221 101 A C 2.019 179.615 177.584 0.020 0.000 1.178 101 A CA 3.132 55.186 52.037 0.027 0.000 0.642 101 A CB -1.426 17.581 19.000 0.011 0.000 0.816 101 A HN 1.174 nan 8.150 nan 0.000 0.453 102 G N -1.145 107.676 108.800 0.035 0.000 2.182 102 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 102 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 102 G C -0.143 174.761 174.900 0.007 0.000 1.042 102 G CA 0.556 45.680 45.100 0.040 0.000 0.775 102 G HN 0.849 nan 8.290 nan 0.000 0.501 103 E N 0.091 120.288 120.200 -0.006 0.000 2.199 103 E HA 0.592 4.941 4.350 -0.000 0.000 0.269 103 E C 0.629 177.230 176.600 0.002 0.000 0.899 103 E CA -1.413 54.938 56.400 -0.081 0.000 0.772 103 E CB 1.060 30.686 29.700 -0.124 0.000 1.155 103 E HN 0.417 nan 8.360 nan 0.000 0.408 104 W N 2.719 124.010 121.300 -0.015 0.000 2.516 104 W HA 0.633 5.293 4.660 -0.000 0.000 0.343 104 W C -0.967 175.521 176.519 -0.052 0.000 1.094 104 W CA -0.877 56.448 57.345 -0.033 0.000 1.250 104 W CB 0.788 30.220 29.460 -0.048 0.000 1.308 104 W HN 0.517 nan 8.180 nan 0.000 0.588 105 T N 0.106 114.807 114.554 0.246 0.000 2.903 105 T HA 0.709 5.059 4.350 -0.000 0.000 0.299 105 T C -1.697 173.050 174.700 0.077 0.000 1.093 105 T CA -0.816 61.320 62.100 0.060 0.000 1.002 105 T CB 2.303 71.129 68.868 -0.071 0.000 1.127 105 T HN 0.529 nan 8.240 nan 0.000 0.488 106 L N 1.725 122.929 121.223 -0.033 0.000 2.464 106 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 106 L C -1.278 175.462 176.870 -0.217 0.000 0.965 106 L CA -0.482 54.318 54.840 -0.068 0.000 0.833 106 L CB 2.008 44.110 42.059 0.071 0.000 1.296 106 L HN 0.858 nan 8.230 nan 0.000 0.405 107 H N 3.291 122.390 119.070 0.049 0.000 2.581 107 H HA 0.560 5.116 4.556 -0.000 0.000 0.308 107 H C -0.530 174.837 175.328 0.065 0.000 1.040 107 H CA -0.291 55.803 56.048 0.077 0.000 1.231 107 H CB 1.868 31.682 29.762 0.085 0.000 1.396 107 H HN 0.645 nan 8.280 nan 0.000 0.467 108 T N 1.644 116.284 114.554 0.144 0.000 2.598 108 T HA 0.472 4.821 4.350 -0.000 0.000 0.289 108 T C -1.178 173.501 174.700 -0.034 0.000 1.056 108 T CA -0.416 61.747 62.100 0.105 0.000 1.088 108 T CB 1.192 70.133 68.868 0.123 0.000 1.519 108 T HN 0.387 nan 8.240 nan 0.000 0.488 109 V N 0.508 120.379 119.914 -0.073 0.000 2.789 109 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 109 V C -0.429 175.542 176.094 -0.205 0.000 1.073 109 V CA -1.064 61.088 62.300 -0.246 0.000 0.921 109 V CB 1.556 33.113 31.823 -0.443 0.000 1.009 109 V HN 0.984 nan 8.190 nan 0.000 0.426 110 K N 5.193 125.442 120.400 -0.252 0.000 2.472 110 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 110 K C -2.248 174.134 176.600 -0.363 0.000 1.028 110 K CA -1.083 54.968 56.287 -0.394 0.000 1.045 110 K CB 0.589 32.788 32.500 -0.502 0.000 0.902 110 K HN 0.714 nan 8.250 nan 0.000 0.478 111 P HA 0.085 nan 4.420 nan 0.000 0.275 111 P C -0.235 176.876 177.300 -0.314 0.000 1.228 111 P CA -0.372 62.527 63.100 -0.335 0.000 0.786 111 P CB 1.163 32.679 31.700 -0.307 0.000 0.927 112 G N 1.281 109.890 108.800 -0.319 0.000 2.557 112 G HA2 0.395 4.355 3.960 -0.000 0.000 0.292 112 G HA3 0.395 4.355 3.960 -0.000 0.000 0.292 112 G C -0.472 174.301 174.900 -0.212 0.000 1.237 112 G CA -0.610 44.346 45.100 -0.241 0.000 0.978 112 G HN 0.360 nan 8.290 nan 0.000 0.498 113 V N -0.220 119.611 119.914 -0.138 0.000 2.775 113 V HA 0.430 4.549 4.120 -0.000 0.000 0.299 113 V C 0.610 176.660 176.094 -0.074 0.000 1.062 113 V CA -0.171 62.082 62.300 -0.078 0.000 1.063 113 V CB 1.036 32.839 31.823 -0.034 0.000 0.994 113 V HN 0.798 nan 8.190 nan 0.000 0.483 114 V N 2.531 122.434 119.914 -0.017 0.000 2.876 114 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 114 V C -0.642 175.490 176.094 0.063 0.000 1.085 114 V CA -0.947 61.367 62.300 0.023 0.000 0.945 114 V CB 2.416 34.275 31.823 0.060 0.000 1.017 114 V HN 0.752 nan 8.190 nan 0.000 0.428 115 N N 3.299 122.031 118.700 0.053 0.000 2.489 115 N HA 0.433 5.172 4.740 -0.000 0.000 0.284 115 N C -0.285 175.252 175.510 0.045 0.000 1.158 115 N CA -0.377 52.699 53.050 0.043 0.000 0.965 115 N CB 1.177 39.680 38.487 0.026 0.000 1.195 115 N HN 1.043 nan 8.380 nan 0.000 0.506 116 N N -0.457 118.259 118.700 0.026 0.000 2.366 116 N HA 0.219 4.959 4.740 -0.000 0.000 0.277 116 N C 0.730 176.243 175.510 0.005 0.000 1.275 116 N CA -0.322 52.731 53.050 0.006 0.000 0.964 116 N CB -0.089 38.390 38.487 -0.014 0.000 1.167 116 N HN 0.416 nan 8.380 nan 0.000 0.568 117 A N -0.448 122.368 122.820 -0.007 0.000 1.940 117 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 117 A C 1.930 179.513 177.584 -0.000 0.000 1.176 117 A CA 2.117 54.151 52.037 -0.004 0.000 0.631 117 A CB -1.363 17.630 19.000 -0.011 0.000 0.814 117 A HN 0.896 nan 8.150 nan 0.000 0.446 118 A N -1.777 121.042 122.820 -0.002 0.000 2.276 118 A HA 0.422 4.742 4.320 -0.000 0.000 0.212 118 A C 1.731 179.317 177.584 0.003 0.000 1.230 118 A CA 1.103 53.140 52.037 -0.000 0.000 0.844 118 A CB -1.111 17.887 19.000 -0.002 0.000 0.860 118 A HN 1.898 nan 8.150 nan 0.000 0.486 119 G N -1.536 107.267 108.800 0.006 0.000 2.159 119 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 119 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 119 G C 0.185 175.090 174.900 0.009 0.000 0.977 119 G CA 0.217 45.322 45.100 0.008 0.000 0.652 119 G HN 0.853 nan 8.290 nan 0.000 0.531 120 V N 1.903 121.822 119.914 0.009 0.000 2.498 120 V HA 0.455 4.575 4.120 -0.000 0.000 0.279 120 V C -1.530 174.575 176.094 0.019 0.000 1.048 120 V CA -1.617 60.689 62.300 0.010 0.000 0.967 120 V CB 1.405 33.232 31.823 0.006 0.000 0.988 120 V HN 0.131 nan 8.190 nan 0.000 0.473 121 P HA 0.280 nan 4.420 nan 0.000 0.271 121 P C -0.574 176.759 177.300 0.054 0.000 1.216 121 P CA -0.072 63.049 63.100 0.035 0.000 0.776 121 P CB 0.480 32.195 31.700 0.026 0.000 0.881 122 M N 1.902 121.554 119.600 0.086 0.000 2.404 122 M HA 0.528 5.008 4.480 -0.000 0.000 0.338 122 M C 0.489 176.910 176.300 0.201 0.000 1.150 122 M CA -0.878 54.502 55.300 0.133 0.000 1.016 122 M CB 1.850 34.533 32.600 0.137 0.000 1.672 122 M HN 0.308 nan 8.290 nan 0.000 0.448 123 A N 3.573 126.561 122.820 0.279 0.000 2.466 123 A HA 0.408 4.728 4.320 -0.000 0.000 0.238 123 A C -2.404 175.374 177.584 0.323 0.000 1.074 123 A CA -1.033 51.187 52.037 0.305 0.000 0.774 123 A CB -0.837 18.394 19.000 0.386 0.000 1.015 123 A HN 0.453 nan 8.150 nan 0.000 0.498 124 P HA 0.091 nan 4.420 nan 0.000 0.263 124 P C -0.511 176.856 177.300 0.113 0.000 1.175 124 P CA 1.107 64.263 63.100 0.093 0.000 0.761 124 P CB 0.167 31.894 31.700 0.045 0.000 0.794 125 H N 1.382 120.370 119.070 -0.135 0.000 3.042 125 H HA 0.508 5.064 4.556 -0.000 0.000 0.346 125 H C -1.507 173.673 175.328 -0.247 0.000 1.294 125 H CA -0.957 54.841 56.048 -0.416 0.000 1.141 125 H CB 0.661 29.910 29.762 -0.855 0.000 1.872 125 H HN 0.165 nan 8.280 nan 0.000 0.541 126 I N 2.061 122.499 120.570 -0.221 0.000 2.433 126 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 126 I C -0.326 175.795 176.117 0.007 0.000 1.001 126 I CA -0.860 60.367 61.300 -0.122 0.000 1.119 126 I CB 1.769 39.676 38.000 -0.154 0.000 1.289 126 I HN 0.403 nan 8.210 nan 0.000 0.438 127 N N 7.297 126.084 118.700 0.145 0.000 2.455 127 N HA 0.544 5.284 4.740 -0.000 0.000 0.280 127 N C -0.786 174.853 175.510 0.214 0.000 1.055 127 N CA -0.184 53.014 53.050 0.246 0.000 0.961 127 N CB 2.236 40.939 38.487 0.361 0.000 1.121 127 N HN 0.414 nan 8.380 nan 0.000 0.476 128 I N 0.689 121.397 120.570 0.230 0.000 2.608 128 I HA 0.256 4.426 4.170 -0.000 0.000 0.295 128 I C -0.223 176.032 176.117 0.229 0.000 1.049 128 I CA -0.624 60.770 61.300 0.158 0.000 1.063 128 I CB 2.070 40.127 38.000 0.096 0.000 1.248 128 I HN 0.221 nan 8.210 nan 0.000 0.424 129 S N 5.439 121.219 115.700 0.133 0.000 2.561 129 S HA 0.591 5.061 4.470 -0.000 0.000 0.303 129 S C -0.923 173.585 174.600 -0.153 0.000 1.110 129 S CA -0.446 57.768 58.200 0.023 0.000 1.034 129 S CB 1.842 65.133 63.200 0.152 0.000 1.010 129 S HN 0.401 nan 8.310 nan 0.000 0.482 130 L N 4.189 125.215 121.223 -0.328 0.000 2.322 130 L HA 0.808 5.148 4.340 -0.000 0.000 0.281 130 L C -1.825 174.804 176.870 -0.403 0.000 1.014 130 L CA -0.175 54.521 54.840 -0.240 0.000 0.815 130 L CB 0.470 42.451 42.059 -0.130 0.000 1.247 130 L HN 0.534 nan 8.230 nan 0.000 0.421 131 F N 4.013 123.994 119.950 0.052 0.000 2.577 131 F HA 0.956 5.483 4.527 -0.001 0.000 0.318 131 F C 0.233 176.087 175.800 0.090 0.000 1.065 131 F CA -0.068 57.991 58.000 0.099 0.000 0.929 131 F CB 2.100 41.226 39.000 0.210 0.000 1.237 131 F HN 0.781 nan 8.300 nan 0.000 0.468 132 A N 1.431 124.388 122.820 0.228 0.000 2.481 132 A HA 0.503 4.823 4.320 -0.000 0.000 0.295 132 A C -1.318 176.304 177.584 0.063 0.000 0.986 132 A CA -1.079 51.038 52.037 0.133 0.000 0.617 132 A CB 0.973 20.040 19.000 0.112 0.000 1.364 132 A HN 0.833 nan 8.150 nan 0.000 0.452 133 R N 0.306 120.823 120.500 0.028 0.000 2.570 133 R HA 0.406 4.746 4.340 -0.000 0.000 0.277 133 R C 1.144 177.443 176.300 -0.002 0.000 1.039 133 R CA 1.746 57.837 56.100 -0.014 0.000 1.065 133 R CB 0.092 30.363 30.300 -0.048 0.000 0.964 133 R HN 2.542 nan 8.270 nan 0.000 0.428 134 G N 3.773 112.566 108.800 -0.012 0.000 2.217 134 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 134 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 134 G C 0.158 175.043 174.900 -0.025 0.000 0.990 134 G CA 0.182 45.274 45.100 -0.014 0.000 0.627 134 G HN 0.580 nan 8.290 nan 0.000 0.522 135 I N 2.122 122.679 120.570 -0.022 0.000 2.306 135 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 135 I C 1.039 177.138 176.117 -0.030 0.000 1.036 135 I CA -0.953 60.316 61.300 -0.052 0.000 1.221 135 I CB 1.144 39.101 38.000 -0.072 0.000 1.385 135 I HN -0.042 nan 8.210 nan 0.000 0.472 136 N N 5.499 124.172 118.700 -0.045 0.000 2.188 136 N HA 0.026 4.765 4.740 -0.000 0.000 0.184 136 N C 0.314 175.814 175.510 -0.017 0.000 1.018 136 N CA 1.272 54.306 53.050 -0.026 0.000 0.858 136 N CB 0.600 39.067 38.487 -0.033 0.000 0.989 136 N HN 0.530 nan 8.380 nan 0.000 0.426 137 I N 1.380 121.906 120.570 -0.072 0.000 2.619 137 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 137 I C -0.358 175.609 176.117 -0.251 0.000 1.100 137 I CA -0.929 60.309 61.300 -0.104 0.000 1.043 137 I CB 1.558 39.466 38.000 -0.153 0.000 1.239 137 I HN 0.119 nan 8.210 nan 0.000 0.420 138 H N 6.429 125.286 119.070 -0.354 0.000 2.929 138 H HA 0.228 4.784 4.556 -0.000 0.000 0.358 138 H C -1.344 173.575 175.328 -0.683 0.000 1.111 138 H CA -0.238 55.393 56.048 -0.696 0.000 1.409 138 H CB 0.411 29.297 29.762 -1.460 0.000 1.373 138 H HN 0.464 nan 8.280 nan 0.000 0.610 139 L N 2.848 123.669 121.223 -0.669 0.000 2.307 139 L HA 0.239 4.579 4.340 -0.000 0.000 0.284 139 L C 0.303 176.939 176.870 -0.389 0.000 1.023 139 L CA -0.688 53.769 54.840 -0.638 0.000 0.810 139 L CB 1.096 42.585 42.059 -0.950 0.000 1.231 139 L HN 0.551 nan 8.230 nan 0.000 0.423 140 H N 1.353 120.412 119.070 -0.019 0.000 2.473 140 H HA 0.523 5.078 4.556 -0.001 0.000 0.327 140 H C -0.384 175.205 175.328 0.436 0.000 1.105 140 H CA -0.131 56.055 56.048 0.231 0.000 1.280 140 H CB 2.222 32.145 29.762 0.270 0.000 1.450 140 H HN 0.516 nan 8.280 nan 0.000 0.492 141 T N 2.019 116.921 114.554 0.580 0.000 2.762 141 T HA 0.491 4.841 4.350 -0.000 0.000 0.301 141 T C -0.924 174.059 174.700 0.472 0.000 1.299 141 T CA -0.758 61.630 62.100 0.479 0.000 1.005 141 T CB 1.840 70.917 68.868 0.349 0.000 1.377 141 T HN 0.593 nan 8.240 nan 0.000 0.504 142 R N 1.157 121.905 120.500 0.414 0.000 2.686 142 R HA 0.622 4.962 4.340 -0.000 0.000 0.286 142 R C -1.253 174.967 176.300 -0.132 0.000 0.969 142 R CA -0.796 55.406 56.100 0.170 0.000 0.898 142 R CB 2.034 32.444 30.300 0.183 0.000 1.183 142 R HN 0.504 nan 8.270 nan 0.000 0.456 143 L N 3.609 124.548 121.223 -0.474 0.000 2.280 143 L HA 0.479 4.818 4.340 -0.000 0.000 0.287 143 L C -1.435 174.947 176.870 -0.814 0.000 1.023 143 L CA -0.506 53.779 54.840 -0.924 0.000 0.819 143 L CB 0.460 41.851 42.059 -1.113 0.000 1.212 143 L HN 0.573 nan 8.230 nan 0.000 0.420 144 Y N 3.668 123.611 120.300 -0.594 0.000 2.567 144 Y HA 0.531 5.080 4.550 -0.000 0.000 0.333 144 Y C -0.565 174.954 175.900 -0.635 0.000 1.106 144 Y CA -0.331 57.503 58.100 -0.443 0.000 1.157 144 Y CB 1.675 40.060 38.460 -0.125 0.000 1.277 144 Y HN 0.362 nan 8.280 nan 0.000 0.490 145 F N 0.910 120.875 119.950 0.026 0.000 2.458 145 F HA 0.209 4.736 4.527 -0.000 0.000 0.336 145 F C 1.006 176.853 175.800 0.080 0.000 1.114 145 F CA -1.136 56.809 58.000 -0.093 0.000 0.987 145 F CB 1.072 39.858 39.000 -0.357 0.000 1.130 145 F HN 0.568 nan 8.300 nan 0.000 0.458 146 D N 0.340 120.932 120.400 0.319 0.000 2.263 146 D HA -0.204 4.436 4.640 -0.000 0.000 0.208 146 D C 0.916 177.346 176.300 0.217 0.000 0.971 146 D CA 1.210 55.353 54.000 0.239 0.000 0.867 146 D CB -0.495 40.429 40.800 0.207 0.000 0.929 146 D HN 0.600 nan 8.370 nan 0.000 0.492 147 D N -0.311 120.255 120.400 0.276 0.000 2.328 147 D HA -0.054 4.586 4.640 -0.000 0.000 0.226 147 D C 0.529 176.911 176.300 0.137 0.000 1.066 147 D CA 0.078 54.193 54.000 0.191 0.000 0.861 147 D CB -0.185 40.738 40.800 0.205 0.000 0.912 147 D HN 0.085 nan 8.370 nan 0.000 0.521 148 E N 0.158 120.451 120.200 0.155 0.000 2.609 148 E HA 0.329 4.679 4.350 -0.000 0.000 0.208 148 E C 1.315 177.975 176.600 0.101 0.000 1.013 148 E CA -0.220 56.252 56.400 0.120 0.000 1.093 148 E CB 0.793 30.591 29.700 0.164 0.000 1.129 148 E HN 0.297 nan 8.360 nan 0.000 0.450 149 A N 1.073 123.942 122.820 0.083 0.000 1.884 149 A HA -0.329 3.990 4.320 -0.000 0.000 0.219 149 A C 2.086 179.692 177.584 0.037 0.000 1.197 149 A CA 1.774 53.844 52.037 0.054 0.000 0.637 149 A CB -0.369 18.659 19.000 0.046 0.000 0.827 149 A HN 0.304 nan 8.150 nan 0.000 0.450 150 Q N -0.756 119.065 119.800 0.035 0.000 2.077 150 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 150 Q C 2.449 178.464 176.000 0.026 0.000 0.989 150 Q CA 1.650 57.467 55.803 0.024 0.000 0.853 150 Q CB -0.474 28.276 28.738 0.020 0.000 0.907 150 Q HN 0.710 nan 8.270 nan 0.000 0.418 151 A N 1.671 124.516 122.820 0.041 0.000 1.877 151 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 151 A C 1.812 179.426 177.584 0.049 0.000 1.186 151 A CA 1.597 53.666 52.037 0.054 0.000 0.620 151 A CB -0.565 18.483 19.000 0.080 0.000 0.822 151 A HN 0.294 nan 8.150 nan 0.000 0.443 152 N N 0.727 119.453 118.700 0.044 0.000 2.149 152 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 152 N C 1.767 177.235 175.510 -0.069 0.000 1.019 152 N CA 1.618 54.648 53.050 -0.033 0.000 0.857 152 N CB -0.622 37.840 38.487 -0.041 0.000 0.997 152 N HN 0.495 nan 8.380 nan 0.000 0.426 153 A N 0.799 123.601 122.820 -0.030 0.000 1.972 153 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 153 A C 1.967 179.536 177.584 -0.026 0.000 1.169 153 A CA 1.284 53.304 52.037 -0.029 0.000 0.635 153 A CB -0.158 18.835 19.000 -0.011 0.000 0.810 153 A HN 0.223 nan 8.150 nan 0.000 0.446 154 K N -1.468 118.924 120.400 -0.013 0.000 2.374 154 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 154 K C 0.160 176.757 176.600 -0.005 0.000 1.023 154 K CA -0.245 56.038 56.287 -0.006 0.000 1.103 154 K CB -0.042 32.461 32.500 0.005 0.000 0.848 154 K HN 0.429 nan 8.250 nan 0.000 0.528 155 C N 3.721 123.013 119.300 -0.013 0.000 2.638 155 C HA 0.064 4.524 4.460 -0.000 0.000 0.410 155 C C -0.922 174.055 174.990 -0.021 0.000 1.404 155 C CA -1.671 57.346 59.018 -0.001 0.000 1.651 155 C CB 0.385 28.124 27.740 -0.001 0.000 2.495 155 C HN 0.323 nan 8.230 nan 0.000 0.606 156 P HA -0.080 nan 4.420 nan 0.000 0.222 156 P C 1.464 178.743 177.300 -0.035 0.000 1.147 156 P CA 1.264 64.352 63.100 -0.020 0.000 0.790 156 P CB 0.054 31.744 31.700 -0.016 0.000 0.780 157 V N -0.248 119.638 119.914 -0.046 0.000 2.331 157 V HA -0.135 3.984 4.120 -0.000 0.000 0.242 157 V C 2.536 178.614 176.094 -0.027 0.000 1.034 157 V CA 1.096 63.347 62.300 -0.082 0.000 1.027 157 V CB -1.170 30.557 31.823 -0.160 0.000 0.667 157 V HN -0.008 nan 8.190 nan 0.000 0.457 158 L N 0.894 122.085 121.223 -0.054 0.000 2.079 158 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 158 L C 2.100 178.945 176.870 -0.043 0.000 1.081 158 L CA 1.786 56.564 54.840 -0.102 0.000 0.752 158 L CB -1.123 40.723 42.059 -0.355 0.000 0.896 158 L HN 0.358 nan 8.230 nan 0.000 0.433 159 N N -0.814 117.862 118.700 -0.040 0.000 2.573 159 N HA -0.078 4.662 4.740 -0.000 0.000 0.187 159 N C 1.746 177.258 175.510 0.003 0.000 1.107 159 N CA 0.642 53.679 53.050 -0.020 0.000 0.918 159 N CB 0.012 38.486 38.487 -0.022 0.000 0.966 159 N HN 0.394 nan 8.380 nan 0.000 0.448 160 L N 0.477 121.713 121.223 0.022 0.000 2.341 160 L HA 0.134 4.473 4.340 -0.000 0.000 0.214 160 L C 0.545 177.454 176.870 0.065 0.000 1.115 160 L CA 0.225 55.091 54.840 0.042 0.000 0.820 160 L CB 0.009 42.097 42.059 0.048 0.000 0.944 160 L HN -0.006 nan 8.230 nan 0.000 0.452 161 I N 0.581 121.195 120.570 0.074 0.000 2.483 161 I HA -0.087 4.083 4.170 -0.000 0.000 0.291 161 I C 1.515 177.647 176.117 0.025 0.000 1.112 161 I CA 0.212 61.550 61.300 0.062 0.000 1.350 161 I CB 0.659 38.694 38.000 0.058 0.000 1.419 161 I HN 0.194 nan 8.210 nan 0.000 0.523 162 E N 4.317 124.531 120.200 0.024 0.000 2.065 162 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 162 E C 0.407 177.008 176.600 0.002 0.000 1.016 162 E CA 1.240 57.648 56.400 0.012 0.000 0.818 162 E CB 0.284 29.992 29.700 0.013 0.000 0.749 162 E HN 0.539 nan 8.360 nan 0.000 0.453 163 Q N -0.244 119.554 119.800 -0.003 0.000 2.360 163 Q HA 0.133 4.473 4.340 -0.000 0.000 0.254 163 Q C -1.980 174.010 176.000 -0.015 0.000 0.975 163 Q CA -1.875 53.922 55.803 -0.010 0.000 0.912 163 Q CB 1.315 30.045 28.738 -0.013 0.000 1.212 163 Q HN 0.084 nan 8.270 nan 0.000 0.452 164 P HA -0.228 nan 4.420 nan 0.000 0.217 164 P C 0.684 177.970 177.300 -0.023 0.000 1.148 164 P CA 1.518 64.606 63.100 -0.020 0.000 0.834 164 P CB 0.508 32.198 31.700 -0.017 0.000 0.783 165 Q N -1.116 118.671 119.800 -0.022 0.000 2.224 165 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 165 Q C 2.058 178.039 176.000 -0.032 0.000 0.970 165 Q CA 1.166 56.955 55.803 -0.024 0.000 0.865 165 Q CB -0.574 28.150 28.738 -0.023 0.000 0.922 165 Q HN 0.308 nan 8.270 nan 0.000 0.445 166 R N 0.227 120.705 120.500 -0.037 0.000 2.193 166 R HA 0.084 4.424 4.340 -0.000 0.000 0.213 166 R C 2.002 178.270 176.300 -0.053 0.000 1.055 166 R CA 0.606 56.674 56.100 -0.053 0.000 0.995 166 R CB -0.015 30.251 30.300 -0.056 0.000 0.893 166 R HN 0.247 nan 8.270 nan 0.000 0.459 167 R N 0.968 121.445 120.500 -0.040 0.000 2.092 167 R HA -0.088 4.251 4.340 -0.000 0.000 0.231 167 R C 1.835 178.115 176.300 -0.034 0.000 1.119 167 R CA 1.048 57.121 56.100 -0.045 0.000 0.970 167 R CB -0.113 30.151 30.300 -0.060 0.000 0.864 167 R HN 0.341 nan 8.270 nan 0.000 0.440 168 E N 0.227 120.414 120.200 -0.022 0.000 2.209 168 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 168 E C 1.844 178.461 176.600 0.027 0.000 0.993 168 E CA 1.691 58.092 56.400 0.001 0.000 0.819 168 E CB -0.123 29.575 29.700 -0.005 0.000 0.745 168 E HN 0.466 nan 8.360 nan 0.000 0.477 169 T N -1.134 113.423 114.554 0.005 0.000 3.035 169 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 169 T C 1.649 176.425 174.700 0.126 0.000 1.109 169 T CA 0.481 62.583 62.100 0.003 0.000 1.119 169 T CB -0.056 68.759 68.868 -0.088 0.000 0.900 169 T HN 0.090 nan 8.240 nan 0.000 0.503 170 L N 0.092 121.417 121.223 0.170 0.000 2.607 170 L HA 0.468 4.807 4.340 -0.000 0.000 0.228 170 L C 0.170 177.223 176.870 0.305 0.000 1.123 170 L CA -0.120 54.918 54.840 0.331 0.000 0.890 170 L CB 0.017 42.226 42.059 0.251 0.000 1.103 170 L HN 0.277 nan 8.230 nan 0.000 0.468 171 I N 0.802 121.517 120.570 0.241 0.000 2.307 171 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 171 I C 0.688 176.945 176.117 0.234 0.000 1.021 171 I CA -0.297 61.107 61.300 0.174 0.000 1.224 171 I CB 1.395 39.463 38.000 0.114 0.000 1.376 171 I HN -0.048 nan 8.210 nan 0.000 0.470 172 A N 5.234 128.146 122.820 0.152 0.000 2.425 172 A HA 0.623 4.943 4.320 -0.000 0.000 0.249 172 A C 0.355 178.133 177.584 0.325 0.000 1.084 172 A CA -0.429 51.764 52.037 0.259 0.000 0.781 172 A CB 0.218 19.257 19.000 0.065 0.000 1.019 172 A HN 0.715 nan 8.150 nan 0.000 0.490 173 K N 2.391 122.974 120.400 0.305 0.000 2.211 173 K HA 0.475 4.795 4.320 -0.000 0.000 0.275 173 K C 0.159 176.875 176.600 0.192 0.000 1.024 173 K CA -0.591 55.836 56.287 0.233 0.000 0.887 173 K CB 0.507 33.086 32.500 0.133 0.000 1.084 173 K HN 0.913 nan 8.250 nan 0.000 0.463 174 R N 1.161 121.727 120.500 0.110 0.000 2.537 174 R HA 0.399 4.739 4.340 -0.000 0.000 0.280 174 R C 0.099 176.300 176.300 -0.165 0.000 1.058 174 R CA 0.704 56.646 56.100 -0.263 0.000 1.057 174 R CB -0.281 29.865 30.300 -0.256 0.000 0.973 174 R HN 1.022 nan 8.270 nan 0.000 0.438 175 C N 0.554 119.717 119.300 -0.228 0.000 3.293 175 C HA 0.654 5.114 4.460 -0.000 0.000 0.362 175 C C -1.174 173.737 174.990 -0.131 0.000 1.539 175 C CA -1.028 57.916 59.018 -0.124 0.000 1.201 175 C CB 1.472 29.170 27.740 -0.069 0.000 1.770 175 C HN 0.873 nan 8.230 nan 0.000 0.440 176 E N -0.200 119.952 120.200 -0.079 0.000 2.275 176 E HA 0.715 5.064 4.350 -0.000 0.000 0.270 176 E C -1.692 174.885 176.600 -0.038 0.000 0.882 176 E CA -0.406 55.958 56.400 -0.060 0.000 0.758 176 E CB 2.171 31.842 29.700 -0.049 0.000 1.195 176 E HN 0.671 nan 8.360 nan 0.000 0.419 177 V N 4.719 124.617 119.914 -0.027 0.000 2.443 177 V HA 0.239 4.359 4.120 -0.000 0.000 0.293 177 V C -0.270 175.826 176.094 0.003 0.000 1.021 177 V CA -0.659 61.633 62.300 -0.013 0.000 0.848 177 V CB 1.652 33.464 31.823 -0.019 0.000 0.998 177 V HN 0.959 nan 8.190 nan 0.000 0.424 178 D N 4.202 124.605 120.400 0.004 0.000 2.751 178 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 178 D C 1.307 177.612 176.300 0.008 0.000 1.149 178 D CA 1.356 55.363 54.000 0.011 0.000 0.682 178 D CB -0.654 40.159 40.800 0.022 0.000 1.068 178 D HN 1.432 nan 8.370 nan 0.000 0.429 179 G N 0.451 109.251 108.800 -0.001 0.000 2.155 179 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 179 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 179 G C 0.257 175.156 174.900 -0.003 0.000 0.983 179 G CA 0.982 46.079 45.100 -0.004 0.000 0.676 179 G HN 0.544 nan 8.290 nan 0.000 0.528 180 K N 0.749 121.151 120.400 0.003 0.000 2.138 180 K HA 0.524 4.843 4.320 -0.000 0.000 0.263 180 K C 0.345 176.940 176.600 -0.009 0.000 0.965 180 K CA -0.390 55.905 56.287 0.012 0.000 0.868 180 K CB 0.709 33.233 32.500 0.041 0.000 1.083 180 K HN 0.037 nan 8.250 nan 0.000 0.443 181 T N 2.034 116.580 114.554 -0.013 0.000 2.928 181 T HA 0.297 4.647 4.350 -0.000 0.000 0.305 181 T C -0.340 174.326 174.700 -0.056 0.000 1.035 181 T CA -0.071 61.989 62.100 -0.067 0.000 1.145 181 T CB 0.860 69.697 68.868 -0.053 0.000 0.963 181 T HN 0.652 nan 8.240 nan 0.000 0.545 182 A N 2.824 125.549 122.820 -0.157 0.000 2.594 182 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 182 A C -1.985 175.458 177.584 -0.235 0.000 1.105 182 A CA -0.888 51.102 52.037 -0.078 0.000 0.694 182 A CB 1.372 20.346 19.000 -0.042 0.000 1.291 182 A HN 0.735 nan 8.150 nan 0.000 0.410 183 Y N -0.195 120.156 120.300 0.086 0.000 2.386 183 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 183 Y C 0.174 176.116 175.900 0.070 0.000 1.002 183 Y CA -0.441 57.732 58.100 0.122 0.000 1.068 183 Y CB 2.078 40.672 38.460 0.222 0.000 1.203 183 Y HN 0.803 nan 8.280 nan 0.000 0.443 184 R N 3.232 123.855 120.500 0.205 0.000 2.294 184 R HA 0.578 4.917 4.340 -0.000 0.000 0.319 184 R C -1.990 174.454 176.300 0.240 0.000 0.984 184 R CA -0.450 55.714 56.100 0.107 0.000 0.861 184 R CB 0.589 30.907 30.300 0.029 0.000 1.104 184 R HN 0.634 nan 8.270 nan 0.000 0.451 185 F N 4.688 124.648 119.950 0.017 0.000 2.646 185 F HA 0.351 4.878 4.527 -0.000 0.000 0.364 185 F C -1.314 174.587 175.800 0.169 0.000 1.137 185 F CA -1.000 57.075 58.000 0.125 0.000 1.085 185 F CB 1.003 40.128 39.000 0.209 0.000 1.331 185 F HN 0.543 nan 8.300 nan 0.000 0.472 186 D N 6.094 126.358 120.400 -0.226 0.000 2.210 186 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 186 D C -0.057 176.033 176.300 -0.349 0.000 1.062 186 D CA 0.206 54.121 54.000 -0.142 0.000 0.891 186 D CB 2.163 42.999 40.800 0.059 0.000 1.186 186 D HN 0.403 nan 8.370 nan 0.000 0.432 187 I N 2.239 122.743 120.570 -0.111 0.000 2.362 187 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 187 I C 0.284 176.473 176.117 0.120 0.000 0.994 187 I CA -0.696 60.562 61.300 -0.071 0.000 1.158 187 I CB 1.112 39.146 38.000 0.058 0.000 1.315 187 I HN -0.040 nan 8.210 nan 0.000 0.451 188 R N 6.603 127.148 120.500 0.075 0.000 2.239 188 R HA 0.421 4.761 4.340 -0.000 0.000 0.332 188 R C 0.632 177.032 176.300 0.166 0.000 0.988 188 R CA -0.487 55.689 56.100 0.127 0.000 0.859 188 R CB 1.571 31.884 30.300 0.022 0.000 1.148 188 R HN 0.687 nan 8.270 nan 0.000 0.482 189 I N 0.762 121.466 120.570 0.224 0.000 2.252 189 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 189 I C 1.102 177.355 176.117 0.227 0.000 1.102 189 I CA 1.525 62.992 61.300 0.279 0.000 1.385 189 I CB 0.114 38.187 38.000 0.120 0.000 1.064 189 I HN 0.491 nan 8.210 nan 0.000 0.414 190 Q N -0.465 119.408 119.800 0.122 0.000 2.379 190 Q HA 0.477 4.817 4.340 -0.000 0.000 0.278 190 Q C -0.365 175.653 176.000 0.030 0.000 1.068 190 Q CA 0.058 55.904 55.803 0.072 0.000 0.816 190 Q CB 2.256 31.021 28.738 0.046 0.000 1.387 190 Q HN 0.308 nan 8.270 nan 0.000 0.413 191 G N 2.110 110.917 108.800 0.011 0.000 2.508 191 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 191 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 191 G C -0.818 174.066 174.900 -0.027 0.000 1.287 191 G CA -0.158 44.934 45.100 -0.013 0.000 0.916 191 G HN 0.703 nan 8.290 nan 0.000 0.574 192 E N 1.442 121.617 120.200 -0.042 0.000 2.480 192 E HA 0.377 4.727 4.350 -0.000 0.000 0.258 192 E C 1.358 177.919 176.600 -0.064 0.000 0.984 192 E CA 1.208 57.576 56.400 -0.052 0.000 0.930 192 E CB -0.338 29.326 29.700 -0.061 0.000 0.936 192 E HN 2.329 nan 8.360 nan 0.000 0.466 193 G N 4.062 112.824 108.800 -0.063 0.000 2.198 193 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 193 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 193 G C 0.086 174.935 174.900 -0.085 0.000 1.025 193 G CA 0.585 45.641 45.100 -0.074 0.000 0.769 193 G HN 0.683 nan 8.290 nan 0.000 0.507 194 E N 1.008 121.163 120.200 -0.075 0.000 2.415 194 E HA 0.274 4.624 4.350 -0.000 0.000 0.260 194 E C 0.689 177.173 176.600 -0.192 0.000 1.016 194 E CA 0.120 56.472 56.400 -0.081 0.000 0.924 194 E CB 0.203 29.885 29.700 -0.031 0.000 0.961 194 E HN 0.226 nan 8.360 nan 0.000 0.459 195 T N 3.402 117.770 114.554 -0.309 0.000 2.934 195 T HA 0.006 4.355 4.350 -0.000 0.000 0.306 195 T C 0.066 174.244 174.700 -0.869 0.000 1.042 195 T CA -0.470 61.299 62.100 -0.553 0.000 1.145 195 T CB 0.764 69.254 68.868 -0.630 0.000 0.982 195 T HN 0.289 nan 8.240 nan 0.000 0.544 196 V N 4.475 124.008 119.914 -0.636 0.000 2.585 196 V HA 0.215 4.334 4.120 -0.000 0.000 0.296 196 V C -0.248 175.287 176.094 -0.932 0.000 1.035 196 V CA 0.345 62.268 62.300 -0.628 0.000 1.084 196 V CB -0.285 31.259 31.823 -0.466 0.000 0.953 196 V HN 0.620 nan 8.190 nan 0.000 0.483 197 F N 4.658 124.386 119.950 -0.371 0.000 2.520 197 F HA 0.693 5.220 4.527 -0.000 0.000 0.322 197 F C -0.233 175.397 175.800 -0.284 0.000 1.103 197 F CA -0.911 56.913 58.000 -0.293 0.000 0.926 197 F CB 1.478 40.398 39.000 -0.134 0.000 1.154 197 F HN 0.245 nan 8.300 nan 0.000 0.453 198 F N 0.589 120.734 119.950 0.325 0.000 2.497 198 F HA 0.499 5.026 4.527 -0.001 0.000 0.331 198 F C -0.226 175.667 175.800 0.154 0.000 1.060 198 F CA -1.062 57.087 58.000 0.248 0.000 0.989 198 F CB 1.239 40.441 39.000 0.338 0.000 1.245 198 F HN 0.273 nan 8.300 nan 0.000 0.486 199 D N 0.938 121.532 120.400 0.324 0.000 2.629 199 D HA 0.545 5.184 4.640 -0.000 0.000 0.250 199 D C -1.243 175.122 176.300 0.108 0.000 1.126 199 D CA -0.218 53.821 54.000 0.065 0.000 0.852 199 D CB 1.030 41.863 40.800 0.054 0.000 1.335 199 D HN 0.272 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.953 119.950 0.006 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.967 58.000 -0.054 0.000 1.383 200 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574