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 3pcn_1_D 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 31.701 31.700 0.002 0.000 0.726 2 I N 1.453 122.025 120.570 0.002 0.000 2.371 2 I HA 0.262 4.431 4.170 -0.000 0.000 0.290 2 I C 0.262 176.380 176.117 0.002 0.000 1.028 2 I CA -0.175 61.127 61.300 0.002 0.000 1.345 2 I CB 0.486 38.487 38.000 0.003 0.000 1.407 2 I HN 0.273 nan 8.210 nan 0.000 0.501 3 E N 5.909 126.111 120.200 0.002 0.000 2.199 3 E HA 0.500 4.850 4.350 -0.000 0.000 0.269 3 E C -0.603 175.998 176.600 0.002 0.000 0.899 3 E CA -0.866 55.535 56.400 0.002 0.000 0.772 3 E CB 2.781 32.481 29.700 0.001 0.000 1.155 3 E HN 0.214 nan 8.360 nan 0.000 0.408 4 L N 1.120 122.344 121.223 0.002 0.000 2.578 4 L HA 0.417 4.756 4.340 -0.000 0.000 0.259 4 L C 0.233 177.104 176.870 0.001 0.000 1.082 4 L CA -0.813 54.028 54.840 0.002 0.000 0.843 4 L CB 0.273 42.334 42.059 0.003 0.000 1.535 4 L HN 0.430 nan 8.230 nan 0.000 0.510 5 L N 2.692 123.916 121.223 0.001 0.000 2.410 5 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 5 L C -1.775 175.096 176.870 0.001 0.000 1.152 5 L CA -1.668 53.173 54.840 0.001 0.000 0.855 5 L CB 0.167 42.225 42.059 -0.000 0.000 1.129 5 L HN 0.463 nan 8.230 nan 0.000 0.463 6 P HA 0.060 nan 4.420 nan 0.000 0.271 6 P C -0.473 176.829 177.300 0.003 0.000 1.216 6 P CA -0.336 62.765 63.100 0.002 0.000 0.776 6 P CB 0.763 32.464 31.700 0.001 0.000 0.881 7 E N 1.098 121.301 120.200 0.005 0.000 2.404 7 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 7 E C -0.391 176.214 176.600 0.008 0.000 1.074 7 E CA -0.268 56.137 56.400 0.008 0.000 0.917 7 E CB 0.463 30.170 29.700 0.012 0.000 0.965 7 E HN 0.350 nan 8.360 nan 0.000 0.433 8 T N 5.451 120.011 114.554 0.009 0.000 2.888 8 T HA 0.134 4.484 4.350 -0.000 0.000 0.301 8 T C -2.199 172.509 174.700 0.014 0.000 1.001 8 T CA -0.915 61.190 62.100 0.008 0.000 1.147 8 T CB 0.556 69.428 68.868 0.007 0.000 0.931 8 T HN 0.381 nan 8.240 nan 0.000 0.541 9 P HA 0.209 nan 4.420 nan 0.000 0.271 9 P C -0.231 177.082 177.300 0.022 0.000 1.216 9 P CA -0.318 62.789 63.100 0.012 0.000 0.776 9 P CB 0.556 32.259 31.700 0.005 0.000 0.881 10 S N 2.152 117.871 115.700 0.031 0.000 2.603 10 S HA 0.246 4.715 4.470 -0.000 0.000 0.268 10 S C -0.565 174.056 174.600 0.036 0.000 1.317 10 S CA -0.312 57.920 58.200 0.054 0.000 1.012 10 S CB -0.040 63.202 63.200 0.069 0.000 0.926 10 S HN 0.311 nan 8.310 nan 0.000 0.539 11 Q N 1.195 121.023 119.800 0.046 0.000 2.377 11 Q HA 0.236 4.575 4.340 -0.000 0.000 0.279 11 Q C -0.556 175.471 176.000 0.044 0.000 1.049 11 Q CA -0.603 55.217 55.803 0.028 0.000 0.825 11 Q CB 1.585 30.330 28.738 0.012 0.000 1.401 11 Q HN 0.780 nan 8.270 nan 0.000 0.404 12 T N 0.254 114.824 114.554 0.027 0.000 2.939 12 T HA 0.081 4.431 4.350 -0.000 0.000 0.319 12 T C 1.204 175.919 174.700 0.025 0.000 1.082 12 T CA 0.925 63.045 62.100 0.033 0.000 1.133 12 T CB 0.459 69.328 68.868 0.002 0.000 1.019 12 T HN 0.648 nan 8.240 nan 0.000 0.548 13 A N 3.540 126.386 122.820 0.043 0.000 2.014 13 A HA 0.474 4.793 4.320 -0.000 0.000 0.218 13 A C 1.465 179.005 177.584 -0.073 0.000 1.163 13 A CA 1.080 53.103 52.037 -0.024 0.000 0.652 13 A CB -1.321 17.673 19.000 -0.011 0.000 0.808 13 A HN 1.993 nan 8.150 nan 0.000 0.449 14 G N -1.321 107.439 108.800 -0.067 0.000 2.829 14 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.628 14 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.628 14 G C -1.374 173.407 174.900 -0.198 0.000 1.412 14 G CA -0.148 44.873 45.100 -0.131 0.000 0.864 14 G HN 0.214 nan 8.290 nan 0.000 0.544 15 P HA 0.038 nan 4.420 nan 0.000 0.231 15 P C 0.613 177.696 177.300 -0.363 0.000 1.168 15 P CA 1.254 64.102 63.100 -0.421 0.000 0.779 15 P CB 0.046 31.358 31.700 -0.646 0.000 0.844 16 Y N -1.108 119.170 120.300 -0.037 0.000 2.532 16 Y HA 0.137 4.687 4.550 -0.001 0.000 0.283 16 Y C 2.268 178.105 175.900 -0.105 0.000 1.181 16 Y CA -1.088 57.000 58.100 -0.021 0.000 1.256 16 Y CB -1.260 37.188 38.460 -0.020 0.000 1.112 16 Y HN -0.229 nan 8.280 nan 0.000 0.521 17 V N 0.437 120.251 119.914 -0.166 0.000 2.370 17 V HA -0.393 3.727 4.120 -0.000 0.000 0.252 17 V C 1.872 177.765 176.094 -0.336 0.000 1.068 17 V CA 2.499 64.604 62.300 -0.325 0.000 1.061 17 V CB -0.255 31.308 31.823 -0.434 0.000 0.656 17 V HN 0.569 nan 8.190 nan 0.000 0.455 18 H N 0.372 119.455 119.070 0.022 0.000 2.390 18 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 18 H C 2.266 177.582 175.328 -0.021 0.000 1.106 18 H CA 2.242 58.307 56.048 0.028 0.000 1.297 18 H CB -0.516 29.351 29.762 0.175 0.000 1.375 18 H HN 0.657 nan 8.280 nan 0.000 0.509 19 I N -0.693 119.939 120.570 0.103 0.000 2.264 19 I HA -0.133 4.036 4.170 -0.000 0.000 0.248 19 I C 2.326 178.426 176.117 -0.029 0.000 1.111 19 I CA 2.068 63.389 61.300 0.035 0.000 1.382 19 I CB -0.528 37.490 38.000 0.031 0.000 1.060 19 I HN 0.259 nan 8.210 nan 0.000 0.418 20 G N 1.415 110.171 108.800 -0.074 0.000 2.411 20 G HA2 0.114 4.074 3.960 -0.000 0.000 0.213 20 G HA3 0.114 4.074 3.960 -0.000 0.000 0.213 20 G C 1.548 176.363 174.900 -0.142 0.000 1.166 20 G CA 0.377 45.410 45.100 -0.112 0.000 0.802 20 G HN 0.431 nan 8.290 nan 0.000 0.533 21 L N -0.254 120.837 121.223 -0.221 0.000 2.858 21 L HA 0.505 4.844 4.340 -0.000 0.000 0.251 21 L C 0.937 177.784 176.870 -0.039 0.000 1.149 21 L CA 0.203 54.905 54.840 -0.229 0.000 0.955 21 L CB 0.880 42.507 42.059 -0.721 0.000 1.289 21 L HN 0.234 nan 8.230 nan 0.000 0.542 22 A N -0.358 122.437 122.820 -0.042 0.000 3.448 22 A HA 0.358 4.678 4.320 -0.000 0.000 0.232 22 A C 0.637 178.128 177.584 -0.156 0.000 1.018 22 A CA -0.338 51.640 52.037 -0.098 0.000 0.996 22 A CB 0.011 19.163 19.000 0.254 0.000 1.283 22 A HN 0.070 nan 8.150 nan 0.000 0.586 23 L N 0.333 121.459 121.223 -0.162 0.000 2.011 23 L HA -0.296 4.043 4.340 -0.000 0.000 0.225 23 L C 2.418 179.202 176.870 -0.143 0.000 1.084 23 L CA 2.738 57.506 54.840 -0.120 0.000 0.791 23 L CB -0.663 41.334 42.059 -0.103 0.000 0.898 23 L HN 0.768 nan 8.230 nan 0.000 0.440 24 E N -1.040 119.008 120.200 -0.254 0.000 2.048 24 E HA -0.323 4.026 4.350 -0.000 0.000 0.202 24 E C 2.213 178.701 176.600 -0.185 0.000 1.021 24 E CA 1.453 57.714 56.400 -0.232 0.000 0.825 24 E CB -0.234 29.255 29.700 -0.352 0.000 0.756 24 E HN 0.506 nan 8.360 nan 0.000 0.454 25 A N 0.834 123.499 122.820 -0.257 0.000 1.948 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 25 A C 2.316 179.825 177.584 -0.125 0.000 1.177 25 A CA 2.047 53.920 52.037 -0.272 0.000 0.636 25 A CB -0.758 18.031 19.000 -0.352 0.000 0.815 25 A HN 0.402 nan 8.150 nan 0.000 0.449 26 A N -1.899 120.943 122.820 0.035 0.000 2.066 26 A HA 0.356 4.676 4.320 -0.000 0.000 0.218 26 A C 1.879 179.535 177.584 0.119 0.000 1.157 26 A CA 1.462 53.610 52.037 0.186 0.000 0.670 26 A CB -0.949 18.151 19.000 0.167 0.000 0.804 26 A HN 2.067 nan 8.150 nan 0.000 0.453 27 G N -0.846 107.978 108.800 0.040 0.000 2.203 27 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.231 27 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.231 27 G C -0.486 174.415 174.900 0.002 0.000 1.058 27 G CA 0.083 45.196 45.100 0.022 0.000 0.781 27 G HN 0.484 nan 8.290 nan 0.000 0.496 28 N N 0.499 119.190 118.700 -0.015 0.000 2.362 28 N HA 0.659 5.399 4.740 -0.000 0.000 0.299 28 N C -2.369 173.120 175.510 -0.036 0.000 1.170 28 N CA -1.540 51.497 53.050 -0.022 0.000 0.825 28 N CB 1.981 40.456 38.487 -0.020 0.000 1.299 28 N HN 0.108 nan 8.380 nan 0.000 0.502 29 P HA 0.043 nan 4.420 nan 0.000 0.269 29 P C -0.078 177.198 177.300 -0.040 0.000 1.209 29 P CA 0.019 63.100 63.100 -0.031 0.000 0.776 29 P CB 0.255 31.942 31.700 -0.022 0.000 0.876 30 T N 0.725 115.253 114.554 -0.044 0.000 2.884 30 T HA 0.549 4.899 4.350 -0.000 0.000 0.277 30 T C 0.465 175.150 174.700 -0.025 0.000 0.976 30 T CA -0.801 61.270 62.100 -0.048 0.000 0.956 30 T CB 1.145 69.974 68.868 -0.065 0.000 1.113 30 T HN 0.306 nan 8.240 nan 0.000 0.554 31 R N -0.227 120.263 120.500 -0.017 0.000 2.700 31 R HA 0.382 4.721 4.340 -0.000 0.000 0.253 31 R C 1.018 177.324 176.300 0.011 0.000 1.091 31 R CA -0.880 55.219 56.100 -0.002 0.000 1.104 31 R CB 0.468 30.770 30.300 0.002 0.000 1.202 31 R HN 0.643 nan 8.270 nan 0.000 0.532 32 D N 1.111 121.522 120.400 0.018 0.000 2.126 32 D HA -0.179 4.460 4.640 -0.000 0.000 0.190 32 D C -0.075 176.251 176.300 0.043 0.000 1.001 32 D CA 1.789 55.805 54.000 0.027 0.000 0.841 32 D CB 0.259 41.076 40.800 0.027 0.000 0.949 32 D HN 0.375 nan 8.370 nan 0.000 0.446 33 Q N 0.525 120.358 119.800 0.055 0.000 2.331 33 Q HA 0.339 4.679 4.340 -0.000 0.000 0.267 33 Q C -0.661 175.397 176.000 0.096 0.000 1.006 33 Q CA -0.484 55.371 55.803 0.088 0.000 0.818 33 Q CB 2.254 31.055 28.738 0.104 0.000 1.276 33 Q HN -0.007 nan 8.270 nan 0.000 0.450 34 E N 2.385 122.662 120.200 0.128 0.000 2.266 34 E HA 0.410 4.759 4.350 -0.000 0.000 0.268 34 E C -0.760 175.988 176.600 0.247 0.000 0.879 34 E CA -0.743 55.740 56.400 0.139 0.000 0.762 34 E CB 2.304 32.049 29.700 0.074 0.000 1.199 34 E HN 0.544 nan 8.360 nan 0.000 0.422 35 I N 2.611 123.332 120.570 0.252 0.000 2.308 35 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 35 I C 0.333 176.739 176.117 0.481 0.000 1.078 35 I CA -0.149 61.337 61.300 0.311 0.000 1.292 35 I CB 0.598 38.696 38.000 0.163 0.000 1.423 35 I HN 0.271 nan 8.210 nan 0.000 0.493 36 W N 5.720 127.104 121.300 0.139 0.000 3.810 36 W HA 0.185 4.844 4.660 -0.001 0.000 0.395 36 W C 0.599 177.157 176.519 0.064 0.000 1.216 36 W CA -0.588 56.816 57.345 0.098 0.000 0.895 36 W CB 1.155 30.679 29.460 0.106 0.000 2.031 36 W HN 0.508 nan 8.180 nan 0.000 0.639 37 N N 1.722 120.087 118.700 -0.559 0.000 2.362 37 N HA 0.035 4.775 4.740 -0.000 0.000 0.204 37 N C -0.503 174.965 175.510 -0.071 0.000 1.166 37 N CA 0.167 52.935 53.050 -0.470 0.000 0.831 37 N CB -0.117 37.904 38.487 -0.775 0.000 1.008 37 N HN 0.132 nan 8.380 nan 0.000 0.472 38 R N 0.221 120.751 120.500 0.050 0.000 2.312 38 R HA 0.340 4.680 4.340 -0.000 0.000 0.310 38 R C 0.223 176.545 176.300 0.037 0.000 1.064 38 R CA -0.435 55.736 56.100 0.118 0.000 0.983 38 R CB 0.475 30.852 30.300 0.128 0.000 1.139 38 R HN 0.010 nan 8.270 nan 0.000 0.536 39 L N 1.415 122.629 121.223 -0.015 0.000 2.270 39 L HA 0.332 4.672 4.340 -0.000 0.000 0.210 39 L C 0.710 177.473 176.870 -0.177 0.000 1.104 39 L CA 0.919 55.640 54.840 -0.198 0.000 0.804 39 L CB -0.073 41.790 42.059 -0.326 0.000 0.937 39 L HN 0.508 nan 8.230 nan 0.000 0.450 40 A N -0.782 122.081 122.820 0.073 0.000 2.355 40 A HA 0.611 4.931 4.320 -0.000 0.000 0.317 40 A C -0.301 177.379 177.584 0.161 0.000 1.094 40 A CA -0.643 51.507 52.037 0.188 0.000 0.764 40 A CB 0.913 20.022 19.000 0.182 0.000 1.230 40 A HN 0.020 nan 8.150 nan 0.000 0.448 41 K N 2.215 122.713 120.400 0.164 0.000 2.087 41 K HA 0.358 4.677 4.320 -0.000 0.000 0.255 41 K C -1.835 174.902 176.600 0.228 0.000 0.988 41 K CA -1.861 54.512 56.287 0.142 0.000 0.915 41 K CB 1.018 33.572 32.500 0.090 0.000 1.043 41 K HN 0.296 nan 8.250 nan 0.000 0.457 42 P HA -0.261 nan 4.420 nan 0.000 0.218 42 P C 0.323 177.635 177.300 0.020 0.000 1.154 42 P CA 1.535 64.659 63.100 0.040 0.000 0.872 42 P CB 0.086 31.779 31.700 -0.011 0.000 0.790 43 D N -1.489 118.951 120.400 0.066 0.000 2.352 43 D HA 0.087 4.726 4.640 -0.000 0.000 0.236 43 D C 0.078 176.440 176.300 0.104 0.000 1.148 43 D CA -0.214 53.818 54.000 0.054 0.000 0.844 43 D CB -0.186 40.633 40.800 0.031 0.000 0.933 43 D HN 0.016 nan 8.370 nan 0.000 0.507 44 A N 1.947 124.892 122.820 0.208 0.000 2.331 44 A HA 0.500 4.820 4.320 -0.000 0.000 0.283 44 A C -2.285 175.404 177.584 0.175 0.000 1.142 44 A CA -1.295 50.841 52.037 0.166 0.000 0.812 44 A CB 0.553 19.650 19.000 0.163 0.000 1.074 44 A HN 0.118 nan 8.150 nan 0.000 0.497 45 P HA 0.471 nan 4.420 nan 0.000 0.272 45 P C 0.471 177.720 177.300 -0.085 0.000 1.223 45 P CA 1.097 64.190 63.100 -0.012 0.000 0.784 45 P CB 0.884 32.549 31.700 -0.060 0.000 0.923 46 G N 0.769 109.535 108.800 -0.057 0.000 2.498 46 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.651 46 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.651 46 G C -1.267 173.633 174.900 -0.001 0.000 1.284 46 G CA -0.696 44.337 45.100 -0.112 0.000 0.950 46 G HN 0.726 nan 8.290 nan 0.000 0.511 47 E N 0.348 120.518 120.200 -0.050 0.000 2.089 47 E HA 0.334 4.684 4.350 -0.000 0.000 0.284 47 E C 0.128 176.749 176.600 0.035 0.000 1.023 47 E CA -0.612 55.805 56.400 0.029 0.000 0.819 47 E CB 0.042 29.724 29.700 -0.029 0.000 1.076 47 E HN 0.515 nan 8.360 nan 0.000 0.396 48 H N 5.634 124.699 119.070 -0.008 0.000 2.929 48 H HA 0.168 4.723 4.556 -0.000 0.000 0.317 48 H C 0.399 175.764 175.328 0.061 0.000 1.031 48 H CA 0.203 56.272 56.048 0.034 0.000 1.466 48 H CB 0.395 30.184 29.762 0.046 0.000 1.482 48 H HN 0.493 nan 8.280 nan 0.000 0.561 49 I N 0.863 121.522 120.570 0.149 0.000 3.042 49 I HA 0.433 4.603 4.170 -0.000 0.000 0.310 49 I C -1.452 174.771 176.117 0.177 0.000 1.117 49 I CA -1.422 59.985 61.300 0.178 0.000 1.003 49 I CB 2.406 40.548 38.000 0.236 0.000 1.228 49 I HN 0.256 nan 8.210 nan 0.000 0.443 50 L N 4.547 125.870 121.223 0.166 0.000 2.322 50 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 50 L C -1.553 175.385 176.870 0.113 0.000 1.014 50 L CA -0.326 54.567 54.840 0.087 0.000 0.815 50 L CB 1.566 43.663 42.059 0.063 0.000 1.247 50 L HN 0.631 nan 8.230 nan 0.000 0.421 51 L N 6.633 127.889 121.223 0.056 0.000 2.322 51 L HA 0.663 5.002 4.340 -0.000 0.000 0.281 51 L C -0.876 175.896 176.870 -0.162 0.000 1.014 51 L CA -0.814 54.083 54.840 0.095 0.000 0.815 51 L CB 1.742 43.959 42.059 0.263 0.000 1.247 51 L HN 0.595 nan 8.230 nan 0.000 0.421 52 L N 0.890 121.872 121.223 -0.402 0.000 2.465 52 L HA 1.046 5.386 4.340 -0.000 0.000 0.257 52 L C -0.797 175.457 176.870 -1.028 0.000 0.988 52 L CA -0.249 54.105 54.840 -0.809 0.000 0.827 52 L CB 1.527 43.344 42.059 -0.404 0.000 1.397 52 L HN 0.650 nan 8.230 nan 0.000 0.410 53 G N 1.214 109.141 108.800 -1.455 0.000 2.506 53 G HA2 0.510 4.469 3.960 -0.000 0.000 0.292 53 G HA3 0.510 4.469 3.960 -0.000 0.000 0.292 53 G C -2.085 172.441 174.900 -0.623 0.000 1.425 53 G CA -0.549 44.044 45.100 -0.845 0.000 0.788 53 G HN 0.766 nan 8.290 nan 0.000 0.490 54 Q N -1.322 118.386 119.800 -0.152 0.000 2.416 54 Q HA 0.739 5.079 4.340 -0.000 0.000 0.279 54 Q C -1.111 174.910 176.000 0.035 0.000 1.101 54 Q CA -1.047 54.714 55.803 -0.070 0.000 0.830 54 Q CB 3.209 31.848 28.738 -0.167 0.000 1.402 54 Q HN 0.405 nan 8.270 nan 0.000 0.445 55 V N 1.294 121.155 119.914 -0.088 0.000 2.588 55 V HA 0.474 4.593 4.120 -0.000 0.000 0.304 55 V C -1.459 174.490 176.094 -0.241 0.000 1.042 55 V CA -0.801 61.493 62.300 -0.011 0.000 0.877 55 V CB 1.073 32.956 31.823 0.101 0.000 0.996 55 V HN 0.625 nan 8.190 nan 0.000 0.425 56 Y N 1.971 122.313 120.300 0.071 0.000 2.485 56 Y HA 0.597 5.146 4.550 -0.001 0.000 0.345 56 Y C 0.216 176.148 175.900 0.052 0.000 0.998 56 Y CA -0.986 57.146 58.100 0.054 0.000 1.059 56 Y CB 1.741 40.210 38.460 0.015 0.000 1.234 56 Y HN 0.849 nan 8.280 nan 0.000 0.461 57 D N -0.332 120.188 120.400 0.199 0.000 2.478 57 D HA 0.251 4.891 4.640 -0.000 0.000 0.263 57 D C 1.388 177.743 176.300 0.092 0.000 1.153 57 D CA -0.496 53.579 54.000 0.126 0.000 1.038 57 D CB 0.546 41.414 40.800 0.113 0.000 1.120 57 D HN 0.645 nan 8.370 nan 0.000 0.564 58 G N -0.871 107.963 108.800 0.056 0.000 2.501 58 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 58 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 58 G C 0.929 175.815 174.900 -0.022 0.000 1.114 58 G CA 0.314 45.427 45.100 0.022 0.000 0.757 58 G HN 0.493 nan 8.290 nan 0.000 0.559 59 N N 0.290 118.958 118.700 -0.053 0.000 2.280 59 N HA 0.115 4.855 4.740 -0.000 0.000 0.192 59 N C 1.602 176.875 175.510 -0.395 0.000 1.109 59 N CA 0.792 53.721 53.050 -0.202 0.000 0.855 59 N CB 0.481 38.871 38.487 -0.161 0.000 0.974 59 N HN 0.365 nan 8.380 nan 0.000 0.482 60 G N 0.777 109.470 108.800 -0.178 0.000 2.143 60 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.248 60 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.248 60 G C -0.435 174.512 174.900 0.079 0.000 0.991 60 G CA 0.025 45.077 45.100 -0.079 0.000 0.689 60 G HN 0.544 nan 8.290 nan 0.000 0.522 61 H N -0.856 118.350 119.070 0.227 0.000 2.467 61 H HA 0.595 5.151 4.556 -0.001 0.000 0.331 61 H C 0.963 176.351 175.328 0.100 0.000 1.120 61 H CA -1.075 55.071 56.048 0.164 0.000 1.270 61 H CB 1.194 31.010 29.762 0.089 0.000 1.466 61 H HN 0.165 nan 8.280 nan 0.000 0.504 62 L N 2.674 123.966 121.223 0.116 0.000 2.490 62 L HA 0.036 4.375 4.340 -0.000 0.000 0.274 62 L C -0.293 176.576 176.870 -0.002 0.000 1.201 62 L CA -0.281 54.486 54.840 -0.122 0.000 0.869 62 L CB 0.504 42.489 42.059 -0.124 0.000 1.123 62 L HN 0.398 nan 8.230 nan 0.000 0.484 63 V N 5.121 125.021 119.914 -0.024 0.000 2.288 63 V HA 0.215 4.334 4.120 -0.000 0.000 0.266 63 V C 0.957 177.108 176.094 0.095 0.000 1.048 63 V CA -0.340 61.994 62.300 0.056 0.000 0.842 63 V CB 0.768 32.629 31.823 0.064 0.000 1.064 63 V HN 0.715 nan 8.190 nan 0.000 0.472 64 R N 1.967 122.548 120.500 0.135 0.000 2.310 64 R HA 0.074 4.414 4.340 -0.000 0.000 0.202 64 R C 0.253 176.771 176.300 0.364 0.000 0.933 64 R CA 0.426 56.655 56.100 0.215 0.000 1.054 64 R CB 0.179 30.609 30.300 0.217 0.000 0.985 64 R HN 0.830 nan 8.270 nan 0.000 0.489 65 D N -0.714 119.885 120.400 0.332 0.000 2.535 65 D HA -0.023 4.617 4.640 -0.000 0.000 0.229 65 D C 0.051 176.564 176.300 0.356 0.000 1.238 65 D CA -0.380 53.894 54.000 0.457 0.000 0.824 65 D CB 0.123 41.110 40.800 0.311 0.000 1.045 65 D HN -0.050 nan 8.370 nan 0.000 0.500 66 S N -0.075 115.802 115.700 0.296 0.000 2.592 66 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 66 S C -0.360 174.446 174.600 0.344 0.000 1.326 66 S CA -0.858 57.494 58.200 0.254 0.000 1.024 66 S CB 0.846 64.146 63.200 0.166 0.000 0.921 66 S HN 0.234 nan 8.310 nan 0.000 0.527 67 F N 2.084 122.125 119.950 0.152 0.000 2.529 67 F HA 0.731 5.258 4.527 -0.001 0.000 0.320 67 F C -1.854 174.038 175.800 0.152 0.000 1.118 67 F CA -1.212 56.877 58.000 0.149 0.000 0.915 67 F CB 1.139 40.199 39.000 0.099 0.000 1.161 67 F HN 0.542 nan 8.300 nan 0.000 0.445 68 L N 5.080 125.877 121.223 -0.711 0.000 2.381 68 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 68 L C -0.948 175.428 176.870 -0.824 0.000 0.997 68 L CA -0.525 53.939 54.840 -0.627 0.000 0.818 68 L CB 2.245 43.919 42.059 -0.643 0.000 1.310 68 L HN 0.558 nan 8.230 nan 0.000 0.416 69 E N 1.754 121.695 120.200 -0.433 0.000 2.222 69 E HA 0.690 5.040 4.350 -0.000 0.000 0.267 69 E C -1.238 175.258 176.600 -0.173 0.000 0.884 69 E CA -0.872 55.338 56.400 -0.317 0.000 0.764 69 E CB 3.033 32.765 29.700 0.053 0.000 1.169 69 E HN 0.412 nan 8.360 nan 0.000 0.413 70 V N -0.141 119.617 119.914 -0.260 0.000 2.680 70 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 70 V C -1.071 175.137 176.094 0.191 0.000 1.052 70 V CA -0.831 61.432 62.300 -0.062 0.000 0.908 70 V CB 1.998 33.721 31.823 -0.166 0.000 1.001 70 V HN 0.814 nan 8.190 nan 0.000 0.431 71 W N 6.089 127.451 121.300 0.103 0.000 2.830 71 W HA 0.688 5.348 4.660 0.000 0.000 0.335 71 W C -1.285 175.392 176.519 0.263 0.000 1.043 71 W CA -0.453 57.039 57.345 0.246 0.000 1.239 71 W CB 2.085 31.712 29.460 0.278 0.000 1.378 71 W HN 1.035 nan 8.180 nan 0.000 0.456 72 Q N 3.856 123.553 119.800 -0.171 0.000 2.534 72 Q HA 0.763 5.103 4.340 -0.000 0.000 0.290 72 Q C -1.577 174.066 176.000 -0.595 0.000 0.991 72 Q CA -0.948 54.697 55.803 -0.264 0.000 0.783 72 Q CB 1.922 30.589 28.738 -0.118 0.000 1.470 72 Q HN 0.372 nan 8.270 nan 0.000 0.406 73 A N 1.229 123.497 122.820 -0.921 0.000 2.304 73 A HA 0.494 4.814 4.320 -0.000 0.000 0.271 73 A C -0.365 176.899 177.584 -0.534 0.000 1.091 73 A CA -0.023 51.419 52.037 -0.991 0.000 0.812 73 A CB 0.154 18.551 19.000 -1.005 0.000 1.056 73 A HN 0.869 nan 8.150 nan 0.000 0.489 74 D N 0.132 120.212 120.400 -0.533 0.000 2.414 74 D HA 0.364 5.004 4.640 -0.000 0.000 0.259 74 D C 1.094 177.030 176.300 -0.606 0.000 1.269 74 D CA 0.164 53.647 54.000 -0.862 0.000 1.028 74 D CB 0.213 40.587 40.800 -0.711 0.000 1.093 74 D HN 0.456 nan 8.370 nan 0.000 0.545 75 A N -0.432 122.041 122.820 -0.578 0.000 2.125 75 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 75 A C 1.365 178.779 177.584 -0.283 0.000 1.156 75 A CA 0.976 52.783 52.037 -0.382 0.000 0.671 75 A CB -0.717 18.089 19.000 -0.322 0.000 0.794 75 A HN 0.501 nan 8.150 nan 0.000 0.459 76 N N -0.555 117.983 118.700 -0.271 0.000 2.322 76 N HA 0.195 4.935 4.740 -0.000 0.000 0.194 76 N C 0.938 176.329 175.510 -0.198 0.000 1.126 76 N CA 0.846 53.779 53.050 -0.193 0.000 0.845 76 N CB 0.273 38.671 38.487 -0.149 0.000 0.976 76 N HN 0.560 nan 8.380 nan 0.000 0.475 77 G N 0.993 109.632 108.800 -0.269 0.000 2.246 77 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.273 77 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.273 77 G C -0.260 174.466 174.900 -0.290 0.000 1.055 77 G CA 0.057 44.982 45.100 -0.291 0.000 0.851 77 G HN 0.413 nan 8.290 nan 0.000 0.500 78 E N -0.904 119.107 120.200 -0.315 0.000 2.222 78 E HA 0.598 4.948 4.350 -0.000 0.000 0.267 78 E C -0.691 175.737 176.600 -0.286 0.000 0.884 78 E CA -1.037 55.234 56.400 -0.215 0.000 0.764 78 E CB 0.998 30.631 29.700 -0.112 0.000 1.169 78 E HN 0.218 nan 8.360 nan 0.000 0.413 79 Y N 2.519 122.767 120.300 -0.086 0.000 2.452 79 Y HA 0.129 4.679 4.550 -0.000 0.000 0.348 79 Y C 0.022 175.926 175.900 0.006 0.000 0.985 79 Y CA -0.487 57.531 58.100 -0.136 0.000 1.214 79 Y CB 0.969 39.379 38.460 -0.083 0.000 1.136 79 Y HN 0.253 nan 8.280 nan 0.000 0.523 80 Q N 4.151 124.037 119.800 0.143 0.000 2.441 80 Q HA 0.053 4.392 4.340 -0.000 0.000 0.234 80 Q C 0.475 176.671 176.000 0.326 0.000 1.078 80 Q CA -0.185 55.737 55.803 0.198 0.000 0.907 80 Q CB 0.645 29.495 28.738 0.187 0.000 1.269 80 Q HN 0.804 nan 8.270 nan 0.000 0.502 81 D N 0.752 121.381 120.400 0.382 0.000 2.194 81 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 81 D C 0.308 176.782 176.300 0.290 0.000 0.964 81 D CA 0.245 54.511 54.000 0.443 0.000 0.846 81 D CB 0.078 41.083 40.800 0.343 0.000 0.962 81 D HN 0.298 nan 8.370 nan 0.000 0.490 82 A N 0.739 123.682 122.820 0.205 0.000 2.770 82 A HA 0.096 4.415 4.320 -0.000 0.000 0.292 82 A C -0.619 177.062 177.584 0.162 0.000 1.604 82 A CA -0.394 51.735 52.037 0.154 0.000 1.271 82 A CB -1.585 17.477 19.000 0.103 0.000 1.075 82 A HN 0.302 nan 8.150 nan 0.000 0.573 83 Y N 3.224 123.585 120.300 0.102 0.000 2.632 83 Y HA 0.250 4.800 4.550 -0.000 0.000 0.329 83 Y C 0.309 176.257 175.900 0.079 0.000 1.174 83 Y CA 1.007 59.171 58.100 0.106 0.000 1.469 83 Y CB 0.258 38.786 38.460 0.113 0.000 1.242 83 Y HN 0.724 nan 8.280 nan 0.000 0.540 84 N N 5.331 123.805 118.700 -0.376 0.000 2.452 84 N HA 0.116 4.856 4.740 -0.000 0.000 0.277 84 N C -0.401 174.942 175.510 -0.278 0.000 1.078 84 N CA -0.556 52.389 53.050 -0.176 0.000 0.947 84 N CB 1.065 39.520 38.487 -0.053 0.000 1.655 84 N HN 0.779 nan 8.380 nan 0.000 0.490 85 L N 1.776 122.927 121.223 -0.120 0.000 2.362 85 L HA 0.013 4.353 4.340 -0.000 0.000 0.219 85 L C 1.492 178.335 176.870 -0.044 0.000 1.134 85 L CA 0.968 55.770 54.840 -0.065 0.000 0.807 85 L CB 0.035 42.120 42.059 0.044 0.000 0.927 85 L HN 0.629 nan 8.230 nan 0.000 0.447 86 E N -0.439 119.739 120.200 -0.038 0.000 2.216 86 E HA -0.042 4.307 4.350 -0.000 0.000 0.192 86 E C 0.376 176.964 176.600 -0.021 0.000 0.988 86 E CA -0.140 56.251 56.400 -0.016 0.000 0.834 86 E CB 0.241 29.939 29.700 -0.002 0.000 0.772 86 E HN 0.403 nan 8.360 nan 0.000 0.479 87 N N 0.182 118.852 118.700 -0.051 0.000 2.441 87 N HA -0.030 4.710 4.740 -0.000 0.000 0.251 87 N C 0.434 175.940 175.510 -0.007 0.000 1.242 87 N CA 0.356 53.386 53.050 -0.034 0.000 0.898 87 N CB 0.942 39.382 38.487 -0.079 0.000 1.100 87 N HN 0.055 nan 8.380 nan 0.000 0.443 88 A N 1.270 124.115 122.820 0.041 0.000 1.970 88 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 88 A C 0.352 178.026 177.584 0.150 0.000 1.170 88 A CA 0.937 53.024 52.037 0.083 0.000 0.645 88 A CB -0.144 18.908 19.000 0.086 0.000 0.816 88 A HN 0.596 nan 8.150 nan 0.000 0.447 89 F N -0.318 119.605 119.950 -0.044 0.000 2.581 89 F HA 0.530 5.057 4.527 -0.000 0.000 0.311 89 F C -1.606 174.155 175.800 -0.064 0.000 1.113 89 F CA -1.181 56.783 58.000 -0.059 0.000 0.935 89 F CB 1.468 40.419 39.000 -0.081 0.000 1.232 89 F HN -0.061 nan 8.300 nan 0.000 0.445 90 N N 3.293 121.466 118.700 -0.879 0.000 2.314 90 N HA 0.196 4.936 4.740 -0.000 0.000 0.294 90 N C -0.182 174.721 175.510 -1.013 0.000 1.029 90 N CA -0.381 52.290 53.050 -0.632 0.000 0.845 90 N CB 2.194 40.418 38.487 -0.438 0.000 1.321 90 N HN 0.605 nan 8.380 nan 0.000 0.481 91 S N 0.834 116.299 115.700 -0.390 0.000 2.481 91 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 91 S C 0.232 174.894 174.600 0.102 0.000 0.996 91 S CA 0.556 58.612 58.200 -0.240 0.000 0.942 91 S CB -0.091 62.889 63.200 -0.368 0.000 0.768 91 S HN 0.517 nan 8.310 nan 0.000 0.520 92 F N 0.766 120.862 119.950 0.244 0.000 2.480 92 F HA 0.677 5.204 4.527 -0.000 0.000 0.329 92 F C 0.241 176.184 175.800 0.239 0.000 1.091 92 F CA -0.457 57.781 58.000 0.397 0.000 0.972 92 F CB 1.321 40.620 39.000 0.499 0.000 1.150 92 F HN -0.014 nan 8.300 nan 0.000 0.467 93 G N 4.657 112.995 108.800 -0.769 0.000 2.684 93 G HA2 0.648 4.608 3.960 -0.000 0.000 0.290 93 G HA3 0.648 4.608 3.960 -0.000 0.000 0.290 93 G C -1.924 172.459 174.900 -0.863 0.000 1.425 93 G CA -1.106 43.633 45.100 -0.602 0.000 0.822 93 G HN 0.667 nan 8.290 nan 0.000 0.482 94 R N -0.510 119.671 120.500 -0.531 0.000 2.673 94 R HA 0.784 5.124 4.340 -0.000 0.000 0.281 94 R C -1.248 174.542 176.300 -0.851 0.000 0.991 94 R CA -0.697 55.107 56.100 -0.494 0.000 0.896 94 R CB 2.535 32.865 30.300 0.050 0.000 1.201 94 R HN 0.584 nan 8.270 nan 0.000 0.457 95 T N -0.014 114.025 114.554 -0.858 0.000 2.792 95 T HA 0.815 5.165 4.350 -0.000 0.000 0.303 95 T C -1.816 172.692 174.700 -0.319 0.000 1.310 95 T CA -0.389 61.169 62.100 -0.904 0.000 1.007 95 T CB 1.925 70.460 68.868 -0.555 0.000 1.335 95 T HN 0.729 nan 8.240 nan 0.000 0.504 96 A N 1.070 123.909 122.820 0.033 0.000 2.612 96 A HA 0.769 5.089 4.320 -0.000 0.000 0.293 96 A C -0.267 177.481 177.584 0.272 0.000 1.075 96 A CA -0.500 51.716 52.037 0.298 0.000 0.680 96 A CB 1.136 20.514 19.000 0.630 0.000 1.279 96 A HN 1.067 nan 8.150 nan 0.000 0.411 97 T N -0.187 114.523 114.554 0.260 0.000 2.856 97 T HA 0.552 4.902 4.350 -0.000 0.000 0.292 97 T C 0.537 175.262 174.700 0.042 0.000 0.980 97 T CA 0.315 62.540 62.100 0.208 0.000 1.091 97 T CB 0.601 69.609 68.868 0.233 0.000 0.936 97 T HN 1.615 nan 8.240 nan 0.000 0.503 98 T N 1.262 115.820 114.554 0.007 0.000 2.940 98 T HA 0.146 4.496 4.350 -0.000 0.000 0.309 98 T C 0.691 175.386 174.700 -0.009 0.000 1.056 98 T CA -0.600 61.439 62.100 -0.101 0.000 1.137 98 T CB -0.087 68.768 68.868 -0.022 0.000 0.976 98 T HN 0.426 nan 8.240 nan 0.000 0.547 99 F N 1.541 121.510 119.950 0.033 0.000 2.365 99 F HA 0.029 4.555 4.527 -0.001 0.000 0.300 99 F C 2.038 177.856 175.800 0.031 0.000 1.090 99 F CA 0.487 58.505 58.000 0.031 0.000 1.408 99 F CB -0.673 38.336 39.000 0.015 0.000 1.060 99 F HN 0.741 nan 8.300 nan 0.000 0.534 100 D N 0.133 120.636 120.400 0.172 0.000 2.435 100 D HA 0.043 4.683 4.640 -0.000 0.000 0.257 100 D C 2.197 178.542 176.300 0.074 0.000 1.290 100 D CA 0.831 54.895 54.000 0.107 0.000 0.994 100 D CB -0.997 39.850 40.800 0.078 0.000 1.014 100 D HN 0.086 nan 8.370 nan 0.000 0.378 101 A N 0.166 123.016 122.820 0.050 0.000 1.972 101 A HA 0.233 4.553 4.320 -0.000 0.000 0.219 101 A C 1.960 179.558 177.584 0.023 0.000 1.169 101 A CA 2.255 54.310 52.037 0.031 0.000 0.635 101 A CB -1.223 17.788 19.000 0.017 0.000 0.810 101 A HN 0.972 nan 8.150 nan 0.000 0.446 102 G N -0.763 108.060 108.800 0.039 0.000 2.225 102 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.264 102 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.264 102 G C -0.167 174.748 174.900 0.024 0.000 1.060 102 G CA 0.579 45.706 45.100 0.046 0.000 0.833 102 G HN 0.828 nan 8.290 nan 0.000 0.498 103 E N -0.097 120.113 120.200 0.016 0.000 2.238 103 E HA 0.618 4.968 4.350 -0.000 0.000 0.267 103 E C 0.625 177.239 176.600 0.024 0.000 0.887 103 E CA -1.438 54.930 56.400 -0.053 0.000 0.769 103 E CB 1.271 30.906 29.700 -0.108 0.000 1.187 103 E HN 0.428 nan 8.360 nan 0.000 0.416 104 W N 2.540 123.834 121.300 -0.010 0.000 2.576 104 W HA 0.684 5.344 4.660 -0.000 0.000 0.360 104 W C -0.949 175.536 176.519 -0.056 0.000 1.109 104 W CA -0.850 56.474 57.345 -0.034 0.000 1.237 104 W CB 0.811 30.244 29.460 -0.045 0.000 1.369 104 W HN 0.549 nan 8.180 nan 0.000 0.609 105 T N -0.187 114.495 114.554 0.214 0.000 2.900 105 T HA 0.674 5.024 4.350 -0.000 0.000 0.303 105 T C -1.836 172.871 174.700 0.012 0.000 1.142 105 T CA -0.762 61.336 62.100 -0.003 0.000 1.007 105 T CB 2.229 71.028 68.868 -0.115 0.000 1.156 105 T HN 0.507 nan 8.240 nan 0.000 0.490 106 L N 1.730 122.890 121.223 -0.106 0.000 2.445 106 L HA 0.568 4.907 4.340 -0.000 0.000 0.262 106 L C -1.287 175.398 176.870 -0.307 0.000 0.974 106 L CA -0.500 54.256 54.840 -0.140 0.000 0.822 106 L CB 2.172 44.283 42.059 0.088 0.000 1.339 106 L HN 0.857 nan 8.230 nan 0.000 0.409 107 H N 2.861 121.961 119.070 0.049 0.000 2.638 107 H HA 0.589 5.145 4.556 -0.000 0.000 0.317 107 H C -0.594 174.771 175.328 0.062 0.000 1.006 107 H CA -0.266 55.825 56.048 0.072 0.000 1.222 107 H CB 1.877 31.685 29.762 0.075 0.000 1.419 107 H HN 0.625 nan 8.280 nan 0.000 0.489 108 T N 1.520 116.163 114.554 0.149 0.000 2.612 108 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 108 T C -1.075 173.626 174.700 0.003 0.000 1.148 108 T CA -0.387 61.789 62.100 0.127 0.000 1.077 108 T CB 1.165 70.119 68.868 0.143 0.000 1.591 108 T HN 0.369 nan 8.240 nan 0.000 0.479 109 V N 0.307 120.193 119.914 -0.047 0.000 2.914 109 V HA 0.758 4.877 4.120 -0.000 0.000 0.314 109 V C -0.390 175.582 176.094 -0.203 0.000 1.084 109 V CA -1.067 61.097 62.300 -0.226 0.000 0.963 109 V CB 1.571 33.139 31.823 -0.425 0.000 1.025 109 V HN 0.963 nan 8.190 nan 0.000 0.432 110 K N 4.358 124.604 120.400 -0.256 0.000 2.416 110 K HA 0.334 4.654 4.320 -0.000 0.000 0.283 110 K C -2.292 174.090 176.600 -0.364 0.000 1.037 110 K CA -1.314 54.738 56.287 -0.392 0.000 0.995 110 K CB 0.599 32.810 32.500 -0.481 0.000 0.938 110 K HN 0.708 nan 8.250 nan 0.000 0.475 111 P HA 0.058 nan 4.420 nan 0.000 0.275 111 P C -0.126 176.983 177.300 -0.318 0.000 1.227 111 P CA -0.325 62.572 63.100 -0.338 0.000 0.781 111 P CB 1.076 32.593 31.700 -0.305 0.000 0.906 112 G N 1.650 110.252 108.800 -0.329 0.000 2.616 112 G HA2 0.336 4.295 3.960 -0.000 0.000 0.268 112 G HA3 0.336 4.295 3.960 -0.000 0.000 0.268 112 G C -0.445 174.320 174.900 -0.224 0.000 1.213 112 G CA -0.553 44.396 45.100 -0.251 0.000 0.926 112 G HN 0.370 nan 8.290 nan 0.000 0.523 113 V N 0.095 119.922 119.914 -0.145 0.000 2.583 113 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 113 V C 0.624 176.674 176.094 -0.073 0.000 1.051 113 V CA -0.291 61.962 62.300 -0.079 0.000 1.010 113 V CB 0.916 32.718 31.823 -0.035 0.000 0.988 113 V HN 0.743 nan 8.190 nan 0.000 0.478 114 V N 2.239 122.142 119.914 -0.018 0.000 2.914 114 V HA 0.736 4.855 4.120 -0.000 0.000 0.314 114 V C -0.525 175.610 176.094 0.068 0.000 1.084 114 V CA -1.034 61.281 62.300 0.025 0.000 0.963 114 V CB 2.291 34.151 31.823 0.062 0.000 1.025 114 V HN 0.711 nan 8.190 nan 0.000 0.432 115 N N 3.089 121.823 118.700 0.057 0.000 2.487 115 N HA 0.415 5.154 4.740 -0.000 0.000 0.292 115 N C -0.280 175.260 175.510 0.050 0.000 1.108 115 N CA -0.387 52.691 53.050 0.046 0.000 0.956 115 N CB 1.129 39.633 38.487 0.029 0.000 1.176 115 N HN 1.044 nan 8.380 nan 0.000 0.484 116 N N -0.282 118.436 118.700 0.030 0.000 2.364 116 N HA 0.211 4.951 4.740 -0.000 0.000 0.264 116 N C 0.739 176.254 175.510 0.008 0.000 1.263 116 N CA -0.342 52.713 53.050 0.010 0.000 0.959 116 N CB 0.033 38.514 38.487 -0.010 0.000 1.204 116 N HN 0.419 nan 8.380 nan 0.000 0.550 117 A N -0.304 122.514 122.820 -0.004 0.000 1.978 117 A HA -0.025 4.294 4.320 -0.000 0.000 0.220 117 A C 2.007 179.592 177.584 0.002 0.000 1.170 117 A CA 2.133 54.169 52.037 -0.001 0.000 0.636 117 A CB -1.386 17.609 19.000 -0.009 0.000 0.810 117 A HN 0.901 nan 8.150 nan 0.000 0.448 118 A N -2.139 120.681 122.820 -0.000 0.000 2.238 118 A HA 0.402 4.722 4.320 -0.000 0.000 0.208 118 A C 1.831 179.418 177.584 0.005 0.000 1.177 118 A CA 1.237 53.275 52.037 0.002 0.000 0.804 118 A CB -0.828 18.172 19.000 -0.001 0.000 0.823 118 A HN 1.891 nan 8.150 nan 0.000 0.482 119 G N -1.855 106.950 108.800 0.008 0.000 2.175 119 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 119 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 119 G C 0.147 175.053 174.900 0.010 0.000 0.982 119 G CA 0.070 45.176 45.100 0.010 0.000 0.641 119 G HN 0.796 nan 8.290 nan 0.000 0.527 120 V N 2.617 122.536 119.914 0.010 0.000 2.498 120 V HA 0.481 4.601 4.120 -0.000 0.000 0.279 120 V C -1.448 174.658 176.094 0.020 0.000 1.048 120 V CA -1.488 60.819 62.300 0.011 0.000 0.967 120 V CB 1.405 33.232 31.823 0.006 0.000 0.988 120 V HN 0.183 nan 8.190 nan 0.000 0.473 121 P HA 0.282 nan 4.420 nan 0.000 0.275 121 P C -0.670 176.663 177.300 0.055 0.000 1.227 121 P CA -0.179 62.943 63.100 0.036 0.000 0.781 121 P CB 0.616 32.332 31.700 0.027 0.000 0.906 122 M N 1.783 121.437 119.600 0.089 0.000 2.423 122 M HA 0.519 4.998 4.480 -0.000 0.000 0.335 122 M C 0.554 176.978 176.300 0.206 0.000 1.177 122 M CA -0.864 54.520 55.300 0.141 0.000 1.038 122 M CB 1.925 34.625 32.600 0.166 0.000 1.641 122 M HN 0.328 nan 8.290 nan 0.000 0.455 123 A N 3.352 126.341 122.820 0.281 0.000 2.425 123 A HA 0.445 4.764 4.320 -0.000 0.000 0.242 123 A C -2.425 175.377 177.584 0.364 0.000 1.077 123 A CA -1.134 51.090 52.037 0.312 0.000 0.781 123 A CB -0.789 18.426 19.000 0.359 0.000 1.020 123 A HN 0.443 nan 8.150 nan 0.000 0.494 124 P HA 0.109 nan 4.420 nan 0.000 0.262 124 P C -0.536 176.846 177.300 0.137 0.000 1.182 124 P CA 1.055 64.213 63.100 0.097 0.000 0.761 124 P CB 0.169 31.889 31.700 0.032 0.000 0.795 125 H N 1.715 120.714 119.070 -0.119 0.000 3.017 125 H HA 0.553 5.109 4.556 -0.000 0.000 0.346 125 H C -1.444 173.741 175.328 -0.238 0.000 1.286 125 H CA -1.055 54.742 56.048 -0.419 0.000 1.120 125 H CB 0.865 30.095 29.762 -0.887 0.000 1.860 125 H HN 0.162 nan 8.280 nan 0.000 0.542 126 I N 2.155 122.592 120.570 -0.223 0.000 2.436 126 I HA 0.173 4.342 4.170 -0.000 0.000 0.289 126 I C -0.471 175.643 176.117 -0.006 0.000 1.010 126 I CA -0.856 60.372 61.300 -0.120 0.000 1.098 126 I CB 1.763 39.675 38.000 -0.147 0.000 1.266 126 I HN 0.385 nan 8.210 nan 0.000 0.434 127 N N 7.693 126.480 118.700 0.145 0.000 2.458 127 N HA 0.479 5.219 4.740 -0.000 0.000 0.270 127 N C -0.706 174.928 175.510 0.208 0.000 1.102 127 N CA -0.000 53.193 53.050 0.239 0.000 0.967 127 N CB 1.961 40.663 38.487 0.359 0.000 1.078 127 N HN 0.452 nan 8.380 nan 0.000 0.471 128 I N 0.854 121.548 120.570 0.207 0.000 2.509 128 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 128 I C -0.133 176.106 176.117 0.203 0.000 1.020 128 I CA -0.597 60.784 61.300 0.136 0.000 1.088 128 I CB 1.916 39.959 38.000 0.072 0.000 1.267 128 I HN 0.218 nan 8.210 nan 0.000 0.430 129 S N 5.883 121.645 115.700 0.104 0.000 2.552 129 S HA 0.542 5.012 4.470 -0.000 0.000 0.314 129 S C -0.815 173.670 174.600 -0.190 0.000 1.099 129 S CA -0.442 57.751 58.200 -0.011 0.000 1.070 129 S CB 1.555 64.812 63.200 0.094 0.000 0.998 129 S HN 0.382 nan 8.310 nan 0.000 0.474 130 L N 4.645 125.671 121.223 -0.329 0.000 2.296 130 L HA 0.763 5.103 4.340 -0.000 0.000 0.286 130 L C -1.725 174.898 176.870 -0.413 0.000 1.023 130 L CA -0.108 54.579 54.840 -0.254 0.000 0.812 130 L CB 0.178 42.154 42.059 -0.139 0.000 1.223 130 L HN 0.497 nan 8.230 nan 0.000 0.421 131 F N 4.171 124.148 119.950 0.046 0.000 2.577 131 F HA 0.952 5.478 4.527 -0.001 0.000 0.318 131 F C 0.294 176.150 175.800 0.093 0.000 1.065 131 F CA -0.047 58.014 58.000 0.101 0.000 0.929 131 F CB 2.023 41.153 39.000 0.218 0.000 1.237 131 F HN 0.778 nan 8.300 nan 0.000 0.468 132 A N 1.366 124.327 122.820 0.234 0.000 2.481 132 A HA 0.482 4.802 4.320 -0.000 0.000 0.295 132 A C -1.286 176.333 177.584 0.058 0.000 0.986 132 A CA -1.099 51.017 52.037 0.131 0.000 0.617 132 A CB 0.839 19.906 19.000 0.112 0.000 1.364 132 A HN 0.827 nan 8.150 nan 0.000 0.452 133 R N 0.322 120.833 120.500 0.020 0.000 2.522 133 R HA 0.400 4.740 4.340 -0.000 0.000 0.284 133 R C 1.135 177.429 176.300 -0.009 0.000 1.032 133 R CA 1.756 57.843 56.100 -0.023 0.000 1.049 133 R CB -0.016 30.250 30.300 -0.057 0.000 0.956 133 R HN 2.554 nan 8.270 nan 0.000 0.422 134 G N 3.877 112.667 108.800 -0.017 0.000 2.195 134 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 134 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 134 G C 0.119 175.005 174.900 -0.024 0.000 0.984 134 G CA 0.175 45.265 45.100 -0.016 0.000 0.633 134 G HN 0.585 nan 8.290 nan 0.000 0.525 135 I N 1.939 122.496 120.570 -0.023 0.000 2.330 135 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 135 I C 0.977 177.077 176.117 -0.028 0.000 1.025 135 I CA -0.995 60.275 61.300 -0.050 0.000 1.197 135 I CB 1.197 39.155 38.000 -0.070 0.000 1.358 135 I HN -0.061 nan 8.210 nan 0.000 0.467 136 N N 5.395 124.069 118.700 -0.043 0.000 2.171 136 N HA 0.061 4.801 4.740 -0.000 0.000 0.184 136 N C 0.332 175.834 175.510 -0.014 0.000 1.021 136 N CA 1.244 54.280 53.050 -0.023 0.000 0.854 136 N CB 0.659 39.128 38.487 -0.031 0.000 0.994 136 N HN 0.503 nan 8.380 nan 0.000 0.426 137 I N 1.859 122.386 120.570 -0.071 0.000 2.533 137 I HA 0.080 4.249 4.170 -0.000 0.000 0.290 137 I C -0.329 175.641 176.117 -0.246 0.000 1.056 137 I CA -0.894 60.346 61.300 -0.101 0.000 1.057 137 I CB 1.452 39.369 38.000 -0.139 0.000 1.240 137 I HN 0.160 nan 8.210 nan 0.000 0.423 138 H N 6.763 125.633 119.070 -0.334 0.000 2.929 138 H HA 0.156 4.712 4.556 -0.001 0.000 0.358 138 H C -1.367 173.559 175.328 -0.669 0.000 1.111 138 H CA -0.133 55.508 56.048 -0.679 0.000 1.409 138 H CB 0.442 29.390 29.762 -1.357 0.000 1.373 138 H HN 0.465 nan 8.280 nan 0.000 0.610 139 L N 3.245 124.056 121.223 -0.685 0.000 2.295 139 L HA 0.232 4.572 4.340 -0.000 0.000 0.285 139 L C 0.311 176.931 176.870 -0.415 0.000 1.035 139 L CA -0.633 53.809 54.840 -0.663 0.000 0.806 139 L CB 0.992 42.460 42.059 -0.984 0.000 1.214 139 L HN 0.569 nan 8.230 nan 0.000 0.426 140 H N 1.487 120.539 119.070 -0.030 0.000 2.467 140 H HA 0.482 5.038 4.556 -0.001 0.000 0.326 140 H C -0.405 175.210 175.328 0.479 0.000 1.094 140 H CA -0.158 56.039 56.048 0.248 0.000 1.253 140 H CB 2.234 32.177 29.762 0.301 0.000 1.439 140 H HN 0.512 nan 8.280 nan 0.000 0.479 141 T N 2.273 117.196 114.554 0.615 0.000 2.754 141 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 141 T C -0.872 174.133 174.700 0.509 0.000 1.205 141 T CA -0.752 61.665 62.100 0.529 0.000 1.009 141 T CB 1.884 70.995 68.868 0.406 0.000 1.368 141 T HN 0.589 nan 8.240 nan 0.000 0.509 142 R N 1.148 121.913 120.500 0.442 0.000 2.673 142 R HA 0.563 4.903 4.340 -0.000 0.000 0.281 142 R C -1.403 174.825 176.300 -0.120 0.000 0.991 142 R CA -0.802 55.401 56.100 0.172 0.000 0.896 142 R CB 2.100 32.508 30.300 0.179 0.000 1.201 142 R HN 0.503 nan 8.270 nan 0.000 0.457 143 L N 3.567 124.509 121.223 -0.469 0.000 2.287 143 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 143 L C -1.458 174.912 176.870 -0.833 0.000 1.022 143 L CA -0.581 53.722 54.840 -0.895 0.000 0.814 143 L CB 0.555 41.965 42.059 -1.082 0.000 1.217 143 L HN 0.578 nan 8.230 nan 0.000 0.420 144 Y N 3.666 123.631 120.300 -0.559 0.000 2.528 144 Y HA 0.537 5.086 4.550 -0.001 0.000 0.335 144 Y C -0.515 175.037 175.900 -0.580 0.000 1.093 144 Y CA -0.397 57.455 58.100 -0.414 0.000 1.134 144 Y CB 1.718 40.119 38.460 -0.099 0.000 1.253 144 Y HN 0.357 nan 8.280 nan 0.000 0.478 145 F N 0.844 120.821 119.950 0.046 0.000 2.443 145 F HA 0.228 4.755 4.527 -0.000 0.000 0.335 145 F C 1.047 176.911 175.800 0.105 0.000 1.104 145 F CA -1.300 56.667 58.000 -0.054 0.000 1.013 145 F CB 0.954 39.753 39.000 -0.336 0.000 1.136 145 F HN 0.560 nan 8.300 nan 0.000 0.470 146 D N 0.318 120.926 120.400 0.346 0.000 2.219 146 D HA -0.201 4.438 4.640 -0.000 0.000 0.205 146 D C 0.913 177.349 176.300 0.228 0.000 0.970 146 D CA 1.207 55.358 54.000 0.252 0.000 0.851 146 D CB -0.576 40.354 40.800 0.216 0.000 0.943 146 D HN 0.592 nan 8.370 nan 0.000 0.488 147 D N 0.023 120.596 120.400 0.288 0.000 2.323 147 D HA -0.066 4.573 4.640 -0.000 0.000 0.239 147 D C 0.332 176.717 176.300 0.141 0.000 1.129 147 D CA 0.078 54.196 54.000 0.195 0.000 0.865 147 D CB -0.183 40.742 40.800 0.208 0.000 0.913 147 D HN 0.181 nan 8.370 nan 0.000 0.517 148 E N -0.257 120.036 120.200 0.155 0.000 2.968 148 E HA 0.273 4.623 4.350 -0.000 0.000 0.202 148 E C 1.289 177.950 176.600 0.102 0.000 0.979 148 E CA -0.116 56.357 56.400 0.122 0.000 1.192 148 E CB 0.920 30.719 29.700 0.166 0.000 1.059 148 E HN 0.278 nan 8.360 nan 0.000 0.470 149 A N 0.973 123.844 122.820 0.085 0.000 1.971 149 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 149 A C 2.122 179.727 177.584 0.035 0.000 1.182 149 A CA 1.725 53.795 52.037 0.055 0.000 0.649 149 A CB -0.283 18.745 19.000 0.047 0.000 0.818 149 A HN 0.250 nan 8.150 nan 0.000 0.458 150 Q N -0.990 118.831 119.800 0.035 0.000 2.020 150 Q HA -0.085 4.254 4.340 -0.000 0.000 0.202 150 Q C 2.547 178.561 176.000 0.024 0.000 0.982 150 Q CA 1.474 57.291 55.803 0.024 0.000 0.838 150 Q CB -0.398 28.352 28.738 0.021 0.000 0.899 150 Q HN 0.697 nan 8.270 nan 0.000 0.423 151 A N 1.535 124.378 122.820 0.039 0.000 1.877 151 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 151 A C 1.782 179.390 177.584 0.041 0.000 1.186 151 A CA 1.670 53.736 52.037 0.049 0.000 0.620 151 A CB -0.636 18.409 19.000 0.075 0.000 0.822 151 A HN 0.301 nan 8.150 nan 0.000 0.443 152 N N 0.645 119.367 118.700 0.037 0.000 2.094 152 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 152 N C 1.740 177.204 175.510 -0.076 0.000 1.023 152 N CA 1.689 54.713 53.050 -0.043 0.000 0.857 152 N CB -0.610 37.854 38.487 -0.039 0.000 1.013 152 N HN 0.492 nan 8.380 nan 0.000 0.426 153 A N 0.656 123.456 122.820 -0.033 0.000 2.067 153 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 153 A C 1.643 179.210 177.584 -0.028 0.000 1.158 153 A CA 1.152 53.169 52.037 -0.032 0.000 0.661 153 A CB 0.027 19.019 19.000 -0.014 0.000 0.801 153 A HN 0.109 nan 8.150 nan 0.000 0.452 154 K N -1.077 119.312 120.400 -0.018 0.000 2.358 154 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 154 K C 0.163 176.756 176.600 -0.011 0.000 1.030 154 K CA -0.133 56.148 56.287 -0.010 0.000 1.097 154 K CB -0.990 31.512 32.500 0.003 0.000 0.862 154 K HN 0.363 nan 8.250 nan 0.000 0.534 155 C N 5.310 124.594 119.300 -0.026 0.000 2.657 155 C HA 0.099 4.559 4.460 -0.000 0.000 0.404 155 C C -0.712 174.258 174.990 -0.034 0.000 1.369 155 C CA -1.520 57.486 59.018 -0.020 0.000 1.665 155 C CB 0.254 27.963 27.740 -0.051 0.000 2.453 155 C HN 0.295 nan 8.230 nan 0.000 0.599 156 P HA -0.095 nan 4.420 nan 0.000 0.222 156 P C 1.429 178.707 177.300 -0.038 0.000 1.147 156 P CA 1.399 64.485 63.100 -0.023 0.000 0.790 156 P CB 0.122 31.811 31.700 -0.017 0.000 0.780 157 V N -0.347 119.534 119.914 -0.055 0.000 2.426 157 V HA -0.120 4.000 4.120 -0.000 0.000 0.242 157 V C 2.588 178.663 176.094 -0.032 0.000 1.036 157 V CA 0.945 63.194 62.300 -0.084 0.000 1.044 157 V CB -1.165 30.548 31.823 -0.183 0.000 0.688 157 V HN -0.018 nan 8.190 nan 0.000 0.462 158 L N 0.867 122.045 121.223 -0.075 0.000 2.079 158 L HA -0.149 4.190 4.340 -0.000 0.000 0.210 158 L C 2.090 178.930 176.870 -0.050 0.000 1.081 158 L CA 1.860 56.627 54.840 -0.122 0.000 0.752 158 L CB -0.997 40.836 42.059 -0.377 0.000 0.896 158 L HN 0.374 nan 8.230 nan 0.000 0.433 159 N N -0.880 117.793 118.700 -0.044 0.000 2.512 159 N HA -0.073 4.666 4.740 -0.000 0.000 0.183 159 N C 1.678 177.190 175.510 0.003 0.000 1.073 159 N CA 0.606 53.643 53.050 -0.022 0.000 0.911 159 N CB 0.082 38.553 38.487 -0.025 0.000 0.964 159 N HN 0.409 nan 8.380 nan 0.000 0.447 160 L N 0.777 122.013 121.223 0.022 0.000 2.395 160 L HA 0.125 4.464 4.340 -0.000 0.000 0.218 160 L C 0.662 177.570 176.870 0.063 0.000 1.130 160 L CA 0.275 55.141 54.840 0.044 0.000 0.826 160 L CB 0.018 42.110 42.059 0.055 0.000 0.941 160 L HN 0.025 nan 8.230 nan 0.000 0.451 161 I N 0.698 121.308 120.570 0.067 0.000 2.389 161 I HA -0.082 4.088 4.170 -0.000 0.000 0.295 161 I C 1.523 177.653 176.117 0.022 0.000 1.117 161 I CA 0.165 61.498 61.300 0.056 0.000 1.317 161 I CB 0.703 38.736 38.000 0.056 0.000 1.431 161 I HN 0.202 nan 8.210 nan 0.000 0.521 162 E N 4.685 124.897 120.200 0.021 0.000 2.065 162 E HA -0.219 4.130 4.350 -0.000 0.000 0.201 162 E C 0.408 177.009 176.600 0.001 0.000 1.016 162 E CA 1.290 57.696 56.400 0.010 0.000 0.818 162 E CB 0.309 30.016 29.700 0.011 0.000 0.749 162 E HN 0.535 nan 8.360 nan 0.000 0.453 163 Q N -0.151 119.646 119.800 -0.004 0.000 2.331 163 Q HA 0.134 4.474 4.340 -0.000 0.000 0.257 163 Q C -1.945 174.046 176.000 -0.015 0.000 0.957 163 Q CA -1.893 53.903 55.803 -0.011 0.000 0.923 163 Q CB 1.369 30.098 28.738 -0.014 0.000 1.212 163 Q HN 0.128 nan 8.270 nan 0.000 0.443 164 P HA -0.232 nan 4.420 nan 0.000 0.216 164 P C 0.806 178.093 177.300 -0.021 0.000 1.154 164 P CA 1.547 64.636 63.100 -0.019 0.000 0.865 164 P CB 0.460 32.151 31.700 -0.016 0.000 0.789 165 Q N -0.735 119.053 119.800 -0.021 0.000 2.181 165 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 165 Q C 2.155 178.137 176.000 -0.031 0.000 0.980 165 Q CA 1.442 57.231 55.803 -0.024 0.000 0.862 165 Q CB -0.637 28.087 28.738 -0.023 0.000 0.905 165 Q HN 0.316 nan 8.270 nan 0.000 0.429 166 R N 0.046 120.524 120.500 -0.036 0.000 2.148 166 R HA 0.045 4.384 4.340 -0.000 0.000 0.223 166 R C 2.134 178.405 176.300 -0.047 0.000 1.088 166 R CA 0.702 56.771 56.100 -0.051 0.000 0.985 166 R CB -0.093 30.172 30.300 -0.059 0.000 0.880 166 R HN 0.215 nan 8.270 nan 0.000 0.451 167 R N 1.009 121.489 120.500 -0.033 0.000 2.096 167 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 167 R C 1.879 178.168 176.300 -0.019 0.000 1.127 167 R CA 1.382 57.462 56.100 -0.033 0.000 0.968 167 R CB -0.080 30.191 30.300 -0.049 0.000 0.861 167 R HN 0.322 nan 8.270 nan 0.000 0.440 168 E N -0.353 119.839 120.200 -0.013 0.000 2.204 168 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 168 E C 1.819 178.440 176.600 0.035 0.000 0.990 168 E CA 1.639 58.045 56.400 0.010 0.000 0.821 168 E CB -0.066 29.635 29.700 0.002 0.000 0.750 168 E HN 0.464 nan 8.360 nan 0.000 0.477 169 T N -0.977 113.583 114.554 0.010 0.000 2.977 169 T HA -0.071 4.278 4.350 -0.000 0.000 0.271 169 T C 1.572 176.348 174.700 0.128 0.000 1.105 169 T CA 0.656 62.757 62.100 0.003 0.000 1.116 169 T CB -0.083 68.732 68.868 -0.088 0.000 0.878 169 T HN 0.106 nan 8.240 nan 0.000 0.509 170 L N -0.169 121.168 121.223 0.190 0.000 2.640 170 L HA 0.472 4.812 4.340 -0.000 0.000 0.230 170 L C 0.198 177.263 176.870 0.325 0.000 1.123 170 L CA -0.164 54.886 54.840 0.350 0.000 0.900 170 L CB 0.029 42.261 42.059 0.289 0.000 1.146 170 L HN 0.262 nan 8.230 nan 0.000 0.484 171 I N 0.768 121.492 120.570 0.257 0.000 2.321 171 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 171 I C 0.610 176.872 176.117 0.242 0.000 0.998 171 I CA -0.241 61.172 61.300 0.189 0.000 1.227 171 I CB 1.547 39.624 38.000 0.128 0.000 1.368 171 I HN -0.054 nan 8.210 nan 0.000 0.466 172 A N 5.198 128.115 122.820 0.162 0.000 2.401 172 A HA 0.645 4.965 4.320 -0.000 0.000 0.259 172 A C 0.319 178.102 177.584 0.331 0.000 1.103 172 A CA -0.533 51.663 52.037 0.264 0.000 0.789 172 A CB 0.262 19.304 19.000 0.070 0.000 1.035 172 A HN 0.713 nan 8.150 nan 0.000 0.491 173 K N 2.701 123.278 120.400 0.295 0.000 2.262 173 K HA 0.403 4.723 4.320 -0.000 0.000 0.282 173 K C 0.235 176.950 176.600 0.191 0.000 1.066 173 K CA -0.478 55.943 56.287 0.222 0.000 0.901 173 K CB 0.295 32.870 32.500 0.125 0.000 1.089 173 K HN 0.908 nan 8.250 nan 0.000 0.476 174 R N 1.573 122.145 120.500 0.120 0.000 2.537 174 R HA 0.355 4.694 4.340 -0.000 0.000 0.280 174 R C 0.157 176.347 176.300 -0.185 0.000 1.058 174 R CA 0.597 56.526 56.100 -0.286 0.000 1.057 174 R CB -0.269 29.872 30.300 -0.264 0.000 0.973 174 R HN 0.995 nan 8.270 nan 0.000 0.438 175 C N 0.806 119.960 119.300 -0.243 0.000 3.275 175 C HA 0.722 5.182 4.460 -0.000 0.000 0.373 175 C C -0.913 173.992 174.990 -0.143 0.000 1.934 175 C CA -0.950 57.988 59.018 -0.133 0.000 1.228 175 C CB 1.395 29.091 27.740 -0.073 0.000 2.317 175 C HN 0.913 nan 8.230 nan 0.000 0.437 176 E N -0.381 119.769 120.200 -0.083 0.000 2.308 176 E HA 0.699 5.048 4.350 -0.000 0.000 0.275 176 E C -1.988 174.591 176.600 -0.034 0.000 0.890 176 E CA -0.398 55.966 56.400 -0.060 0.000 0.754 176 E CB 2.305 31.976 29.700 -0.048 0.000 1.207 176 E HN 0.665 nan 8.360 nan 0.000 0.426 177 V N 4.597 124.500 119.914 -0.019 0.000 2.483 177 V HA 0.239 4.358 4.120 -0.000 0.000 0.297 177 V C -0.567 175.532 176.094 0.010 0.000 1.027 177 V CA -0.612 61.686 62.300 -0.003 0.000 0.855 177 V CB 1.779 33.602 31.823 0.000 0.000 0.995 177 V HN 0.962 nan 8.190 nan 0.000 0.424 178 D N 4.300 124.705 120.400 0.008 0.000 2.708 178 D HA -0.202 4.437 4.640 -0.000 0.000 0.236 178 D C 1.281 177.586 176.300 0.008 0.000 1.146 178 D CA 1.445 55.452 54.000 0.011 0.000 0.662 178 D CB -0.713 40.100 40.800 0.021 0.000 1.059 178 D HN 1.446 nan 8.370 nan 0.000 0.428 179 G N 0.277 109.078 108.800 0.000 0.000 2.179 179 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 179 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 179 G C 0.248 175.147 174.900 -0.000 0.000 1.010 179 G CA 1.064 46.162 45.100 -0.004 0.000 0.736 179 G HN 0.614 nan 8.290 nan 0.000 0.513 180 K N 0.348 120.751 120.400 0.006 0.000 2.203 180 K HA 0.570 4.889 4.320 -0.000 0.000 0.251 180 K C 0.276 176.875 176.600 -0.002 0.000 0.944 180 K CA -0.448 55.849 56.287 0.018 0.000 0.829 180 K CB 0.884 33.413 32.500 0.049 0.000 1.125 180 K HN 0.007 nan 8.250 nan 0.000 0.430 181 T N 2.223 116.777 114.554 0.000 0.000 2.784 181 T HA 0.310 4.660 4.350 -0.000 0.000 0.291 181 T C -0.353 174.325 174.700 -0.037 0.000 0.942 181 T CA -0.237 61.833 62.100 -0.051 0.000 1.161 181 T CB 0.686 69.541 68.868 -0.020 0.000 0.885 181 T HN 0.602 nan 8.240 nan 0.000 0.534 182 A N 3.507 126.248 122.820 -0.132 0.000 2.430 182 A HA 0.836 5.156 4.320 -0.000 0.000 0.300 182 A C -1.642 175.817 177.584 -0.209 0.000 1.124 182 A CA -0.889 51.115 52.037 -0.056 0.000 0.766 182 A CB 1.353 20.335 19.000 -0.031 0.000 1.328 182 A HN 0.757 nan 8.150 nan 0.000 0.424 183 Y N -0.194 120.152 120.300 0.077 0.000 2.396 183 Y HA 0.558 5.108 4.550 -0.000 0.000 0.332 183 Y C 0.157 176.092 175.900 0.058 0.000 1.034 183 Y CA -0.434 57.732 58.100 0.111 0.000 1.057 183 Y CB 2.025 40.614 38.460 0.215 0.000 1.220 183 Y HN 0.803 nan 8.280 nan 0.000 0.440 184 R N 3.399 124.016 120.500 0.194 0.000 2.265 184 R HA 0.536 4.876 4.340 -0.000 0.000 0.319 184 R C -1.945 174.488 176.300 0.221 0.000 1.006 184 R CA -0.434 55.725 56.100 0.098 0.000 0.880 184 R CB 0.583 30.900 30.300 0.028 0.000 1.077 184 R HN 0.640 nan 8.270 nan 0.000 0.454 185 F N 4.777 124.731 119.950 0.006 0.000 2.646 185 F HA 0.341 4.868 4.527 -0.001 0.000 0.364 185 F C -1.248 174.655 175.800 0.171 0.000 1.137 185 F CA -0.989 57.080 58.000 0.116 0.000 1.085 185 F CB 0.963 40.083 39.000 0.200 0.000 1.331 185 F HN 0.531 nan 8.300 nan 0.000 0.472 186 D N 6.080 126.323 120.400 -0.262 0.000 2.210 186 D HA 0.413 5.053 4.640 -0.000 0.000 0.249 186 D C -0.058 175.991 176.300 -0.418 0.000 1.078 186 D CA 0.216 54.116 54.000 -0.167 0.000 0.875 186 D CB 2.218 43.032 40.800 0.024 0.000 1.175 186 D HN 0.411 nan 8.370 nan 0.000 0.440 187 I N 2.074 122.560 120.570 -0.141 0.000 2.441 187 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 187 I C 0.214 176.389 176.117 0.096 0.000 0.994 187 I CA -0.749 60.490 61.300 -0.101 0.000 1.144 187 I CB 1.365 39.402 38.000 0.061 0.000 1.314 187 I HN -0.017 nan 8.210 nan 0.000 0.445 188 R N 6.593 127.123 120.500 0.050 0.000 2.358 188 R HA 0.435 4.774 4.340 -0.000 0.000 0.309 188 R C 0.514 176.909 176.300 0.159 0.000 1.026 188 R CA -0.526 55.638 56.100 0.106 0.000 0.909 188 R CB 1.536 31.837 30.300 0.001 0.000 1.153 188 R HN 0.668 nan 8.270 nan 0.000 0.515 189 I N 0.708 121.416 120.570 0.230 0.000 2.286 189 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 189 I C 1.051 177.302 176.117 0.223 0.000 1.115 189 I CA 1.550 63.022 61.300 0.288 0.000 1.392 189 I CB 0.090 38.171 38.000 0.135 0.000 1.065 189 I HN 0.524 nan 8.210 nan 0.000 0.418 190 Q N -0.592 119.283 119.800 0.126 0.000 2.418 190 Q HA 0.468 4.808 4.340 -0.000 0.000 0.282 190 Q C -0.251 175.768 176.000 0.033 0.000 1.044 190 Q CA 0.049 55.897 55.803 0.074 0.000 0.813 190 Q CB 2.253 31.023 28.738 0.054 0.000 1.428 190 Q HN 0.277 nan 8.270 nan 0.000 0.402 191 G N 1.977 110.785 108.800 0.012 0.000 2.542 191 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.235 191 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.235 191 G C -0.652 174.230 174.900 -0.029 0.000 1.286 191 G CA 0.027 45.120 45.100 -0.012 0.000 0.904 191 G HN 0.759 nan 8.290 nan 0.000 0.577 192 E N 1.492 121.666 120.200 -0.043 0.000 2.493 192 E HA 0.370 4.720 4.350 -0.000 0.000 0.255 192 E C 1.395 177.953 176.600 -0.071 0.000 0.999 192 E CA 1.254 57.620 56.400 -0.055 0.000 0.934 192 E CB -0.504 29.158 29.700 -0.063 0.000 0.940 192 E HN 2.363 nan 8.360 nan 0.000 0.473 193 G N 3.959 112.717 108.800 -0.069 0.000 2.160 193 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.251 193 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.251 193 G C 0.098 174.942 174.900 -0.094 0.000 1.008 193 G CA 0.418 45.468 45.100 -0.083 0.000 0.724 193 G HN 0.687 nan 8.290 nan 0.000 0.514 194 E N 1.223 121.375 120.200 -0.079 0.000 2.585 194 E HA 0.242 4.592 4.350 -0.000 0.000 0.252 194 E C 0.787 177.273 176.600 -0.190 0.000 0.981 194 E CA 0.436 56.786 56.400 -0.083 0.000 0.943 194 E CB 0.189 29.865 29.700 -0.040 0.000 0.923 194 E HN 0.291 nan 8.360 nan 0.000 0.486 195 T N 3.057 117.430 114.554 -0.302 0.000 2.932 195 T HA 0.050 4.399 4.350 -0.000 0.000 0.312 195 T C 0.048 174.233 174.700 -0.859 0.000 1.071 195 T CA -0.627 61.152 62.100 -0.535 0.000 1.128 195 T CB 0.953 69.455 68.868 -0.609 0.000 0.984 195 T HN 0.245 nan 8.240 nan 0.000 0.549 196 V N 3.792 123.311 119.914 -0.657 0.000 2.555 196 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 196 V C -0.391 175.127 176.094 -0.959 0.000 1.044 196 V CA 0.084 61.995 62.300 -0.648 0.000 1.026 196 V CB -0.205 31.348 31.823 -0.449 0.000 0.981 196 V HN 0.626 nan 8.190 nan 0.000 0.480 197 F N 4.442 124.157 119.950 -0.391 0.000 2.532 197 F HA 0.703 5.230 4.527 -0.000 0.000 0.321 197 F C -0.237 175.352 175.800 -0.352 0.000 1.089 197 F CA -0.940 56.866 58.000 -0.323 0.000 0.926 197 F CB 1.422 40.338 39.000 -0.139 0.000 1.168 197 F HN 0.248 nan 8.300 nan 0.000 0.459 198 F N 0.492 120.640 119.950 0.331 0.000 2.497 198 F HA 0.530 5.057 4.527 -0.001 0.000 0.331 198 F C -0.246 175.633 175.800 0.133 0.000 1.060 198 F CA -0.977 57.171 58.000 0.246 0.000 0.989 198 F CB 1.179 40.386 39.000 0.346 0.000 1.245 198 F HN 0.275 nan 8.300 nan 0.000 0.486 199 D N 0.637 121.226 120.400 0.315 0.000 2.896 199 D HA 0.547 5.187 4.640 -0.000 0.000 0.241 199 D C -1.284 175.079 176.300 0.104 0.000 1.188 199 D CA -0.228 53.792 54.000 0.033 0.000 0.879 199 D CB 1.226 42.050 40.800 0.039 0.000 1.553 199 D HN 0.281 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.939 119.950 -0.019 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 200 F CB 0.000 38.929 39.000 -0.119 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574