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 1rby_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 R N 1.153 121.672 120.500 0.032 0.000 2.234 2 R HA 0.553 4.893 4.340 -0.001 0.000 0.324 2 R C -0.725 175.587 176.300 0.021 0.000 1.054 2 R CA -0.410 55.710 56.100 0.034 0.000 0.912 2 R CB 1.477 31.816 30.300 0.064 0.000 1.030 2 R HN 0.410 nan 8.270 nan 0.000 0.455 3 V N 2.317 122.220 119.914 -0.019 0.000 2.459 3 V HA 0.558 4.677 4.120 -0.001 0.000 0.295 3 V C -0.027 176.003 176.094 -0.106 0.000 1.029 3 V CA -0.892 61.369 62.300 -0.065 0.000 0.874 3 V CB 1.754 33.523 31.823 -0.091 0.000 0.985 3 V HN 0.893 nan 8.190 nan 0.000 0.438 4 A N 4.372 127.098 122.820 -0.156 0.000 2.305 4 A HA 0.830 5.149 4.320 -0.001 0.000 0.322 4 A C -0.685 176.767 177.584 -0.220 0.000 1.187 4 A CA -0.512 51.396 52.037 -0.214 0.000 0.825 4 A CB 1.309 20.147 19.000 -0.271 0.000 1.164 4 A HN 0.673 nan 8.150 nan 0.000 0.498 5 V N 3.823 123.613 119.914 -0.207 0.000 2.398 5 V HA 0.338 4.458 4.120 -0.001 0.000 0.286 5 V C -0.195 175.784 176.094 -0.191 0.000 1.026 5 V CA -0.306 61.885 62.300 -0.182 0.000 0.868 5 V CB 1.154 32.888 31.823 -0.148 0.000 0.982 5 V HN 0.739 nan 8.190 nan 0.000 0.443 6 L N 6.759 127.846 121.223 -0.227 0.000 2.289 6 L HA 0.692 5.031 4.340 -0.001 0.000 0.285 6 L C -0.217 176.634 176.870 -0.033 0.000 1.049 6 L CA -0.349 54.301 54.840 -0.317 0.000 0.804 6 L CB 1.251 42.797 42.059 -0.855 0.000 1.195 6 L HN 0.663 nan 8.230 nan 0.000 0.428 7 I N -0.950 119.699 120.570 0.132 0.000 3.042 7 I HA 0.576 4.746 4.170 -0.001 0.000 0.310 7 I C 0.006 176.330 176.117 0.344 0.000 1.117 7 I CA -0.541 60.901 61.300 0.238 0.000 1.003 7 I CB 2.433 40.501 38.000 0.114 0.000 1.228 7 I HN 0.384 nan 8.210 nan 0.000 0.443 8 S N 0.986 116.813 115.700 0.211 0.000 2.649 8 S HA 0.531 5.000 4.470 -0.001 0.000 0.246 8 S C 0.421 175.063 174.600 0.070 0.000 1.057 8 S CA 0.167 58.434 58.200 0.112 0.000 1.051 8 S CB 1.092 64.278 63.200 -0.025 0.000 1.018 8 S HN 1.036 nan 8.310 nan 0.000 0.569 9 G N 0.905 109.749 108.800 0.073 0.000 3.508 9 G HA2 0.209 4.168 3.960 -0.001 0.000 0.172 9 G HA3 0.209 4.168 3.960 -0.001 0.000 0.172 9 G C 0.551 175.482 174.900 0.052 0.000 1.231 9 G CA 0.454 45.585 45.100 0.052 0.000 1.218 9 G HN 0.033 nan 8.290 nan 0.000 0.709 10 T N 0.703 115.287 114.554 0.050 0.000 2.867 10 T HA 0.231 4.580 4.350 -0.001 0.000 0.268 10 T C 1.746 176.476 174.700 0.049 0.000 1.057 10 T CA 2.272 64.400 62.100 0.046 0.000 1.136 10 T CB -0.683 68.214 68.868 0.048 0.000 0.874 10 T HN 1.963 nan 8.240 nan 0.000 0.466 11 G N 1.167 110.005 108.800 0.063 0.000 2.246 11 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.273 11 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.273 11 G C 1.028 175.963 174.900 0.059 0.000 1.055 11 G CA 0.791 45.925 45.100 0.057 0.000 0.851 11 G HN 0.643 nan 8.290 nan 0.000 0.500 12 S N -0.229 115.529 115.700 0.097 0.000 2.383 12 S HA -0.152 4.318 4.470 -0.001 0.000 0.229 12 S C 1.773 176.465 174.600 0.153 0.000 1.030 12 S CA 1.361 59.647 58.200 0.142 0.000 1.002 12 S CB -0.157 63.158 63.200 0.191 0.000 0.829 12 S HN 0.569 nan 8.310 nan 0.000 0.467 13 N N 0.926 119.733 118.700 0.178 0.000 2.412 13 N HA 0.244 4.983 4.740 -0.001 0.000 0.184 13 N C 1.481 176.991 175.510 -0.001 0.000 1.101 13 N CA 0.051 53.206 53.050 0.175 0.000 0.881 13 N CB -0.085 38.650 38.487 0.413 0.000 0.969 13 N HN 0.358 nan 8.380 nan 0.000 0.459 14 L N 0.977 122.187 121.223 -0.021 0.000 1.994 14 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 14 L C 2.462 179.268 176.870 -0.107 0.000 1.071 14 L CA 1.602 56.399 54.840 -0.071 0.000 0.745 14 L CB -0.086 41.947 42.059 -0.043 0.000 0.892 14 L HN 0.088 nan 8.230 nan 0.000 0.431 15 Q N -0.236 119.495 119.800 -0.116 0.000 2.124 15 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 15 Q C 2.027 177.939 176.000 -0.148 0.000 0.977 15 Q CA 2.071 57.800 55.803 -0.124 0.000 0.850 15 Q CB -0.257 28.408 28.738 -0.121 0.000 0.901 15 Q HN 0.553 nan 8.270 nan 0.000 0.429 16 A N -0.129 122.565 122.820 -0.209 0.000 1.902 16 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 16 A C 2.080 179.592 177.584 -0.120 0.000 1.181 16 A CA 1.330 53.267 52.037 -0.167 0.000 0.623 16 A CB -0.722 18.173 19.000 -0.175 0.000 0.818 16 A HN 0.437 nan 8.150 nan 0.000 0.443 17 L N -0.551 120.578 121.223 -0.157 0.000 2.017 17 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 17 L C 2.523 179.310 176.870 -0.139 0.000 1.073 17 L CA 1.406 56.129 54.840 -0.195 0.000 0.745 17 L CB -0.607 41.273 42.059 -0.300 0.000 0.894 17 L HN 0.383 nan 8.230 nan 0.000 0.432 18 I N -0.065 120.434 120.570 -0.119 0.000 2.118 18 I HA -0.342 3.828 4.170 -0.001 0.000 0.241 18 I C 2.180 178.255 176.117 -0.070 0.000 1.070 18 I CA 1.454 62.701 61.300 -0.088 0.000 1.327 18 I CB -0.496 37.458 38.000 -0.076 0.000 1.034 18 I HN 0.282 nan 8.210 nan 0.000 0.405 19 D N 0.212 120.572 120.400 -0.068 0.000 2.123 19 D HA -0.189 4.450 4.640 -0.001 0.000 0.196 19 D C 2.309 178.583 176.300 -0.042 0.000 0.992 19 D CA 1.655 55.625 54.000 -0.050 0.000 0.833 19 D CB -0.313 40.458 40.800 -0.049 0.000 0.954 19 D HN 0.204 nan 8.370 nan 0.000 0.455 20 S N -0.157 115.513 115.700 -0.050 0.000 2.356 20 S HA -0.168 4.302 4.470 -0.001 0.000 0.223 20 S C 2.051 176.626 174.600 -0.041 0.000 1.032 20 S CA 2.415 60.590 58.200 -0.041 0.000 1.005 20 S CB -0.537 62.634 63.200 -0.049 0.000 0.867 20 S HN 0.439 nan 8.310 nan 0.000 0.449 21 T N -0.430 114.092 114.554 -0.054 0.000 3.007 21 T HA 0.070 4.419 4.350 -0.001 0.000 0.270 21 T C 1.619 176.299 174.700 -0.033 0.000 1.107 21 T CA 0.603 62.674 62.100 -0.047 0.000 1.118 21 T CB -0.392 68.441 68.868 -0.059 0.000 0.889 21 T HN 0.437 nan 8.240 nan 0.000 0.506 22 R N 1.038 121.519 120.500 -0.031 0.000 2.334 22 R HA 0.197 4.536 4.340 -0.001 0.000 0.216 22 R C 0.098 176.388 176.300 -0.016 0.000 0.905 22 R CA -0.004 56.083 56.100 -0.022 0.000 1.064 22 R CB 0.262 30.548 30.300 -0.023 0.000 1.046 22 R HN 0.539 nan 8.270 nan 0.000 0.508 23 E N 2.697 122.888 120.200 -0.016 0.000 2.366 23 E HA 0.142 4.492 4.350 -0.001 0.000 0.266 23 E C -2.143 174.453 176.600 -0.007 0.000 1.051 23 E CA -2.034 54.360 56.400 -0.009 0.000 0.884 23 E CB 0.298 29.994 29.700 -0.007 0.000 1.006 23 E HN 0.001 nan 8.360 nan 0.000 0.417 24 P HA -0.004 nan 4.420 nan 0.000 0.269 24 P C -0.183 177.117 177.300 -0.000 0.000 1.209 24 P CA -0.041 63.058 63.100 -0.001 0.000 0.776 24 P CB 0.386 32.087 31.700 0.001 0.000 0.876 25 N N -2.328 116.372 118.700 0.000 0.000 2.850 25 N HA -0.153 4.587 4.740 -0.001 0.000 0.249 25 N C 0.093 175.602 175.510 -0.001 0.000 1.060 25 N CA 1.011 54.062 53.050 0.002 0.000 0.825 25 N CB -2.238 36.252 38.487 0.006 0.000 1.132 25 N HN 0.559 nan 8.380 nan 0.000 0.564 26 S N -0.478 115.219 115.700 -0.005 0.000 2.549 26 S HA 0.364 4.833 4.470 -0.001 0.000 0.279 26 S C 1.175 175.769 174.600 -0.010 0.000 1.321 26 S CA 0.003 58.197 58.200 -0.011 0.000 1.054 26 S CB 0.815 64.005 63.200 -0.017 0.000 0.899 26 S HN 0.220 nan 8.310 nan 0.000 0.497 27 S N 2.965 118.657 115.700 -0.013 0.000 2.575 27 S HA 0.460 4.930 4.470 -0.001 0.000 0.215 27 S C 0.270 174.861 174.600 -0.015 0.000 0.966 27 S CA 0.098 58.291 58.200 -0.012 0.000 0.911 27 S CB 0.063 63.256 63.200 -0.012 0.000 0.780 27 S HN 0.898 nan 8.310 nan 0.000 0.514 28 A N 1.721 124.528 122.820 -0.022 0.000 2.498 28 A HA 0.739 5.059 4.320 -0.001 0.000 0.298 28 A C -1.193 176.373 177.584 -0.030 0.000 1.075 28 A CA -0.966 51.054 52.037 -0.028 0.000 0.714 28 A CB 1.273 20.246 19.000 -0.045 0.000 1.299 28 A HN 0.303 nan 8.150 nan 0.000 0.407 29 Q N 1.031 120.815 119.800 -0.026 0.000 2.347 29 Q HA 0.727 5.066 4.340 -0.001 0.000 0.271 29 Q C -1.451 174.528 176.000 -0.036 0.000 1.064 29 Q CA -0.603 55.185 55.803 -0.025 0.000 0.800 29 Q CB 2.023 30.757 28.738 -0.007 0.000 1.304 29 Q HN 0.577 nan 8.270 nan 0.000 0.438 30 I N 2.626 123.166 120.570 -0.049 0.000 2.312 30 I HA 0.113 4.283 4.170 -0.001 0.000 0.291 30 I C -0.049 176.042 176.117 -0.044 0.000 1.031 30 I CA -0.180 61.080 61.300 -0.067 0.000 1.293 30 I CB 0.837 38.782 38.000 -0.092 0.000 1.403 30 I HN 0.743 nan 8.210 nan 0.000 0.484 31 D N 5.828 126.204 120.400 -0.039 0.000 2.423 31 D HA 0.269 4.909 4.640 -0.001 0.000 0.208 31 D C -0.027 176.226 176.300 -0.077 0.000 1.068 31 D CA 0.565 54.575 54.000 0.017 0.000 0.860 31 D CB 1.530 42.399 40.800 0.114 0.000 0.992 31 D HN 0.317 nan 8.370 nan 0.000 0.504 32 I N 0.293 120.736 120.570 -0.212 0.000 2.785 32 I HA 0.188 4.357 4.170 -0.001 0.000 0.293 32 I C -2.005 173.945 176.117 -0.278 0.000 1.446 32 I CA -0.717 60.347 61.300 -0.393 0.000 1.028 32 I CB 2.395 39.857 38.000 -0.895 0.000 1.349 32 I HN -0.384 nan 8.210 nan 0.000 0.438 33 V N 7.761 127.534 119.914 -0.235 0.000 2.444 33 V HA 0.565 4.684 4.120 -0.001 0.000 0.294 33 V C -0.343 175.656 176.094 -0.158 0.000 1.022 33 V CA -0.396 61.803 62.300 -0.169 0.000 0.850 33 V CB 1.606 33.366 31.823 -0.105 0.000 0.992 33 V HN 0.487 nan 8.190 nan 0.000 0.426 34 I N 3.680 124.157 120.570 -0.155 0.000 2.406 34 I HA 0.521 4.691 4.170 -0.001 0.000 0.290 34 I C 0.064 176.170 176.117 -0.020 0.000 0.999 34 I CA -0.135 61.098 61.300 -0.112 0.000 1.124 34 I CB 2.020 39.913 38.000 -0.178 0.000 1.289 34 I HN 0.581 nan 8.210 nan 0.000 0.441 35 S N 3.237 118.974 115.700 0.062 0.000 2.503 35 S HA 0.309 4.778 4.470 -0.001 0.000 0.301 35 S C 0.564 175.310 174.600 0.243 0.000 1.087 35 S CA -0.783 57.514 58.200 0.161 0.000 1.042 35 S CB 1.019 64.286 63.200 0.113 0.000 1.043 35 S HN 0.778 nan 8.310 nan 0.000 0.489 36 N N 2.783 121.700 118.700 0.362 0.000 2.398 36 N HA 0.126 4.865 4.740 -0.001 0.000 0.188 36 N C -0.322 175.324 175.510 0.226 0.000 1.122 36 N CA 0.065 53.340 53.050 0.376 0.000 0.866 36 N CB 0.172 38.936 38.487 0.462 0.000 0.970 36 N HN 0.266 nan 8.380 nan 0.000 0.462 37 K N 0.661 121.158 120.400 0.160 0.000 2.426 37 K HA 0.469 4.789 4.320 -0.001 0.000 0.254 37 K C -1.021 175.621 176.600 0.070 0.000 0.936 37 K CA -0.771 55.572 56.287 0.094 0.000 0.801 37 K CB 2.269 34.816 32.500 0.079 0.000 1.139 37 K HN 0.125 nan 8.250 nan 0.000 0.424 38 A N 1.391 124.239 122.820 0.046 0.000 2.386 38 A HA 0.520 4.840 4.320 -0.001 0.000 0.248 38 A C 0.940 178.542 177.584 0.029 0.000 1.082 38 A CA 0.715 52.774 52.037 0.037 0.000 0.789 38 A CB 0.031 19.046 19.000 0.025 0.000 1.025 38 A HN 1.128 nan 8.150 nan 0.000 0.490 39 A N -0.490 122.345 122.820 0.026 0.000 2.945 39 A HA -0.096 4.223 4.320 -0.001 0.000 0.263 39 A C 0.816 178.412 177.584 0.021 0.000 1.293 39 A CA 1.171 53.219 52.037 0.020 0.000 0.944 39 A CB -2.944 16.064 19.000 0.014 0.000 1.093 39 A HN 2.415 nan 8.150 nan 0.000 0.786 40 V N -3.615 116.316 119.914 0.028 0.000 3.003 40 V HA 0.740 4.860 4.120 -0.001 0.000 0.305 40 V C 1.580 177.688 176.094 0.025 0.000 1.078 40 V CA 0.310 62.628 62.300 0.029 0.000 1.083 40 V CB 1.014 32.860 31.823 0.039 0.000 1.039 40 V HN 1.612 nan 8.190 nan 0.000 0.481 41 A N 2.462 125.296 122.820 0.023 0.000 2.067 41 A HA 0.137 4.457 4.320 -0.001 0.000 0.219 41 A C 2.101 179.696 177.584 0.018 0.000 1.158 41 A CA 1.503 53.551 52.037 0.019 0.000 0.661 41 A CB -1.196 17.816 19.000 0.018 0.000 0.801 41 A HN 1.451 nan 8.150 nan 0.000 0.452 42 G N 0.009 108.824 108.800 0.025 0.000 2.432 42 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.219 42 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.219 42 G C 1.477 176.382 174.900 0.009 0.000 1.135 42 G CA 1.017 46.130 45.100 0.021 0.000 0.767 42 G HN 0.459 nan 8.290 nan 0.000 0.550 43 L N 0.408 121.639 121.223 0.013 0.000 2.093 43 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 43 L C 2.379 179.250 176.870 0.002 0.000 1.085 43 L CA 0.994 55.837 54.840 0.006 0.000 0.755 43 L CB -0.271 41.797 42.059 0.014 0.000 0.904 43 L HN 0.116 nan 8.230 nan 0.000 0.435 44 D N 0.211 120.614 120.400 0.005 0.000 2.144 44 D HA -0.148 4.492 4.640 -0.001 0.000 0.200 44 D C 2.113 178.411 176.300 -0.003 0.000 0.978 44 D CA 1.015 55.017 54.000 0.002 0.000 0.833 44 D CB 0.038 40.840 40.800 0.005 0.000 0.961 44 D HN 0.291 nan 8.370 nan 0.000 0.470 45 K N 0.866 121.262 120.400 -0.005 0.000 2.026 45 K HA -0.079 4.240 4.320 -0.001 0.000 0.208 45 K C 2.195 178.783 176.600 -0.020 0.000 1.048 45 K CA 1.188 57.467 56.287 -0.013 0.000 0.929 45 K CB -0.060 32.430 32.500 -0.015 0.000 0.713 45 K HN -0.001 nan 8.250 nan 0.000 0.439 46 A N 1.423 124.230 122.820 -0.021 0.000 1.902 46 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 46 A C 1.921 179.493 177.584 -0.020 0.000 1.181 46 A CA 1.520 53.539 52.037 -0.029 0.000 0.623 46 A CB -0.392 18.585 19.000 -0.037 0.000 0.818 46 A HN 0.294 nan 8.150 nan 0.000 0.443 47 E N -0.620 119.573 120.200 -0.012 0.000 2.051 47 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 47 E C 2.338 178.935 176.600 -0.005 0.000 0.991 47 E CA 1.101 57.498 56.400 -0.005 0.000 0.799 47 E CB -0.155 29.545 29.700 0.000 0.000 0.748 47 E HN 0.512 nan 8.360 nan 0.000 0.449 48 R N 0.069 120.565 120.500 -0.007 0.000 2.127 48 R HA -0.090 4.250 4.340 -0.001 0.000 0.238 48 R C 2.058 178.352 176.300 -0.010 0.000 1.134 48 R CA 1.093 57.188 56.100 -0.007 0.000 0.975 48 R CB -0.132 30.163 30.300 -0.009 0.000 0.865 48 R HN 0.072 nan 8.270 nan 0.000 0.447 49 A N -0.039 122.772 122.820 -0.015 0.000 2.238 49 A HA 0.170 4.490 4.320 -0.001 0.000 0.208 49 A C 1.264 178.841 177.584 -0.012 0.000 1.177 49 A CA 0.696 52.723 52.037 -0.018 0.000 0.804 49 A CB -0.162 18.822 19.000 -0.028 0.000 0.823 49 A HN 0.437 nan 8.150 nan 0.000 0.482 50 G N -0.529 108.267 108.800 -0.006 0.000 2.221 50 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.265 50 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.265 50 G C -0.043 174.860 174.900 0.005 0.000 1.041 50 G CA 0.487 45.588 45.100 0.002 0.000 0.807 50 G HN 0.507 nan 8.290 nan 0.000 0.502 51 I N 0.797 121.364 120.570 -0.005 0.000 2.336 51 I HA 0.303 4.473 4.170 -0.001 0.000 0.292 51 I C -1.765 174.347 176.117 -0.008 0.000 0.991 51 I CA -2.589 58.705 61.300 -0.010 0.000 1.227 51 I CB 1.608 39.586 38.000 -0.037 0.000 1.366 51 I HN -0.129 nan 8.210 nan 0.000 0.466 52 P HA 0.036 nan 4.420 nan 0.000 0.266 52 P C -0.693 176.563 177.300 -0.074 0.000 1.193 52 P CA 0.046 63.160 63.100 0.024 0.000 0.770 52 P CB 0.382 32.172 31.700 0.151 0.000 0.836 53 T N 0.778 115.305 114.554 -0.045 0.000 2.893 53 T HA 0.739 5.089 4.350 -0.001 0.000 0.291 53 T C -0.529 174.145 174.700 -0.044 0.000 1.028 53 T CA -1.076 60.983 62.100 -0.068 0.000 0.995 53 T CB 1.756 70.607 68.868 -0.028 0.000 1.051 53 T HN 0.120 nan 8.240 nan 0.000 0.470 54 R N 0.977 121.442 120.500 -0.059 0.000 2.744 54 R HA 0.695 5.034 4.340 -0.001 0.000 0.279 54 R C -1.408 174.905 176.300 0.022 0.000 0.977 54 R CA -0.880 55.216 56.100 -0.006 0.000 0.906 54 R CB 2.345 32.638 30.300 -0.011 0.000 1.197 54 R HN 0.613 nan 8.270 nan 0.000 0.463 55 V N 4.040 123.989 119.914 0.057 0.000 2.384 55 V HA 0.503 4.623 4.120 -0.001 0.000 0.287 55 V C 0.157 176.332 176.094 0.135 0.000 1.020 55 V CA -0.586 61.768 62.300 0.091 0.000 0.850 55 V CB 1.561 33.430 31.823 0.077 0.000 0.987 55 V HN 0.549 nan 8.190 nan 0.000 0.436 56 I N 4.421 125.112 120.570 0.200 0.000 2.464 56 I HA 0.317 4.487 4.170 -0.001 0.000 0.277 56 I C -0.000 176.363 176.117 0.411 0.000 1.040 56 I CA -0.453 61.033 61.300 0.311 0.000 1.153 56 I CB 1.300 39.464 38.000 0.273 0.000 1.274 56 I HN 0.509 nan 8.210 nan 0.000 0.469 57 N N 5.610 124.486 118.700 0.293 0.000 2.416 57 N HA -0.035 4.705 4.740 -0.001 0.000 0.265 57 N C 1.458 177.025 175.510 0.094 0.000 1.195 57 N CA 0.175 53.299 53.050 0.124 0.000 0.943 57 N CB 0.548 39.036 38.487 0.003 0.000 1.115 57 N HN 0.526 nan 8.380 nan 0.000 0.481 58 H N 3.532 122.455 119.070 -0.246 0.000 2.456 58 H HA -0.041 4.515 4.556 -0.000 0.000 0.296 58 H C 0.517 175.711 175.328 -0.223 0.000 1.079 58 H CA 1.088 56.697 56.048 -0.732 0.000 1.322 58 H CB 0.244 29.163 29.762 -1.404 0.000 1.388 58 H HN 0.500 nan 8.280 nan 0.000 0.538 59 K N 0.734 120.720 120.400 -0.691 0.000 2.209 59 K HA 0.010 4.329 4.320 -0.001 0.000 0.204 59 K C 2.200 178.695 176.600 -0.175 0.000 1.048 59 K CA 0.799 56.852 56.287 -0.390 0.000 0.940 59 K CB 0.103 32.358 32.500 -0.409 0.000 0.729 59 K HN 0.303 nan 8.250 nan 0.000 0.451 60 L N 0.210 121.339 121.223 -0.157 0.000 2.610 60 L HA -0.017 4.323 4.340 -0.001 0.000 0.232 60 L C 0.069 176.719 176.870 -0.367 0.000 1.149 60 L CA 0.240 54.928 54.840 -0.254 0.000 0.872 60 L CB -0.141 41.722 42.059 -0.327 0.000 0.992 60 L HN 0.066 nan 8.230 nan 0.000 0.447 61 Y N -0.913 119.379 120.300 -0.013 0.000 2.409 61 Y HA 0.216 4.765 4.550 -0.000 0.000 0.339 61 Y C 1.222 177.143 175.900 0.034 0.000 1.033 61 Y CA -0.780 57.349 58.100 0.048 0.000 1.094 61 Y CB 1.276 39.820 38.460 0.140 0.000 1.210 61 Y HN -0.229 nan 8.280 nan 0.000 0.456 62 K N 1.233 121.742 120.400 0.182 0.000 2.097 62 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 62 K C -0.222 176.450 176.600 0.120 0.000 1.049 62 K CA 1.601 57.955 56.287 0.112 0.000 0.933 62 K CB -0.049 32.506 32.500 0.091 0.000 0.717 62 K HN 0.817 nan 8.250 nan 0.000 0.442 63 N N -2.588 116.211 118.700 0.165 0.000 3.243 63 N HA 0.186 4.925 4.740 -0.001 0.000 0.280 63 N C -0.124 175.493 175.510 0.179 0.000 1.545 63 N CA -0.897 52.236 53.050 0.140 0.000 0.854 63 N CB 0.624 39.175 38.487 0.105 0.000 1.612 63 N HN -0.325 nan 8.380 nan 0.000 0.577 64 R N -0.512 120.078 120.500 0.151 0.000 2.075 64 R HA 0.012 4.352 4.340 -0.001 0.000 0.232 64 R C 1.458 177.842 176.300 0.139 0.000 1.126 64 R CA 1.367 57.580 56.100 0.188 0.000 0.963 64 R CB -0.733 29.651 30.300 0.139 0.000 0.858 64 R HN 0.356 nan 8.270 nan 0.000 0.435 65 V N 1.676 121.653 119.914 0.106 0.000 2.282 65 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 65 V C 2.116 178.246 176.094 0.060 0.000 1.057 65 V CA 1.948 64.297 62.300 0.082 0.000 1.032 65 V CB -0.468 31.407 31.823 0.087 0.000 0.645 65 V HN 0.371 nan 8.190 nan 0.000 0.447 66 E N -0.766 119.493 120.200 0.097 0.000 2.077 66 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 66 E C 2.060 178.588 176.600 -0.121 0.000 0.989 66 E CA 1.553 58.017 56.400 0.106 0.000 0.800 66 E CB -0.231 29.630 29.700 0.269 0.000 0.746 66 E HN 0.645 nan 8.360 nan 0.000 0.452 67 F N 2.514 122.236 119.950 -0.380 0.000 2.146 67 F HA -0.164 4.362 4.527 -0.000 0.000 0.298 67 F C 1.527 177.051 175.800 -0.460 0.000 1.096 67 F CA 1.509 59.046 58.000 -0.771 0.000 1.275 67 F CB -0.155 38.627 39.000 -0.364 0.000 1.008 67 F HN -0.130 nan 8.300 nan 0.000 0.480 68 D N -0.186 119.882 120.400 -0.552 0.000 2.178 68 D HA -0.126 4.514 4.640 -0.001 0.000 0.202 68 D C 2.470 178.591 176.300 -0.299 0.000 0.974 68 D CA 1.434 55.038 54.000 -0.660 0.000 0.841 68 D CB -0.438 40.124 40.800 -0.396 0.000 0.953 68 D HN 0.276 nan 8.370 nan 0.000 0.478 69 S N 0.390 116.013 115.700 -0.128 0.000 2.368 69 S HA -0.117 4.353 4.470 -0.001 0.000 0.225 69 S C 2.102 176.680 174.600 -0.036 0.000 1.030 69 S CA 1.027 59.229 58.200 0.003 0.000 0.999 69 S CB -0.190 63.033 63.200 0.038 0.000 0.844 69 S HN 0.373 nan 8.310 nan 0.000 0.459 70 A N 1.448 124.170 122.820 -0.163 0.000 1.902 70 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 70 A C 2.051 179.560 177.584 -0.124 0.000 1.181 70 A CA 1.131 53.102 52.037 -0.109 0.000 0.623 70 A CB -0.692 18.204 19.000 -0.174 0.000 0.818 70 A HN 0.479 nan 8.150 nan 0.000 0.443 71 I N -0.475 119.913 120.570 -0.304 0.000 2.142 71 I HA -0.267 3.902 4.170 -0.001 0.000 0.240 71 I C 2.281 178.387 176.117 -0.019 0.000 1.078 71 I CA 1.985 63.118 61.300 -0.278 0.000 1.343 71 I CB -0.454 37.166 38.000 -0.633 0.000 1.046 71 I HN 0.336 nan 8.210 nan 0.000 0.405 72 D N 0.852 121.348 120.400 0.159 0.000 2.182 72 D HA -0.195 4.445 4.640 -0.001 0.000 0.201 72 D C 2.252 178.673 176.300 0.202 0.000 0.986 72 D CA 0.987 55.183 54.000 0.327 0.000 0.847 72 D CB 0.002 41.044 40.800 0.404 0.000 0.942 72 D HN 0.225 nan 8.370 nan 0.000 0.467 73 L N -0.525 120.774 121.223 0.126 0.000 2.046 73 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 73 L C 2.246 179.196 176.870 0.132 0.000 1.077 73 L CA 0.773 55.681 54.840 0.114 0.000 0.747 73 L CB -0.096 42.018 42.059 0.092 0.000 0.896 73 L HN 0.039 nan 8.230 nan 0.000 0.432 74 V N -0.494 119.491 119.914 0.118 0.000 2.358 74 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 74 V C 2.398 178.620 176.094 0.214 0.000 1.047 74 V CA 1.172 63.570 62.300 0.164 0.000 1.035 74 V CB -0.397 31.473 31.823 0.077 0.000 0.658 74 V HN 0.284 nan 8.190 nan 0.000 0.452 75 L N -0.068 121.237 121.223 0.138 0.000 2.012 75 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 75 L C 2.595 179.619 176.870 0.257 0.000 1.073 75 L CA 1.810 56.743 54.840 0.155 0.000 0.748 75 L CB -1.197 40.937 42.059 0.124 0.000 0.891 75 L HN 0.333 nan 8.230 nan 0.000 0.431 76 E N -0.640 119.704 120.200 0.240 0.000 2.077 76 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 76 E C 2.086 178.769 176.600 0.139 0.000 0.989 76 E CA 0.899 57.405 56.400 0.177 0.000 0.800 76 E CB -0.136 29.640 29.700 0.126 0.000 0.746 76 E HN 0.559 nan 8.360 nan 0.000 0.452 77 E N -0.374 119.918 120.200 0.153 0.000 2.097 77 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 77 E C 1.138 177.739 176.600 0.002 0.000 1.000 77 E CA 0.853 57.300 56.400 0.079 0.000 0.804 77 E CB -0.061 29.714 29.700 0.124 0.000 0.740 77 E HN 0.168 nan 8.360 nan 0.000 0.454 78 F N 0.192 120.162 119.950 0.033 0.000 2.732 78 F HA 0.151 4.678 4.527 -0.001 0.000 0.303 78 F C 1.094 176.914 175.800 0.033 0.000 1.110 78 F CA 0.458 58.472 58.000 0.023 0.000 1.355 78 F CB 0.331 39.336 39.000 0.008 0.000 1.081 78 F HN -0.194 nan 8.300 nan 0.000 0.565 79 S N 1.260 117.060 115.700 0.167 0.000 3.559 79 S HA -0.177 4.293 4.470 -0.001 0.000 0.369 79 S C 0.233 174.929 174.600 0.159 0.000 0.987 79 S CA -0.344 57.932 58.200 0.127 0.000 1.187 79 S CB -1.408 61.831 63.200 0.064 0.000 0.914 79 S HN 0.110 nan 8.310 nan 0.000 0.480 80 I N 2.250 122.953 120.570 0.221 0.000 2.588 80 I HA 0.167 4.337 4.170 -0.001 0.000 0.283 80 I C 1.470 177.769 176.117 0.303 0.000 1.119 80 I CA 0.210 61.635 61.300 0.208 0.000 1.419 80 I CB 0.834 38.904 38.000 0.117 0.000 1.394 80 I HN 0.361 nan 8.210 nan 0.000 0.562 81 D N 5.420 125.946 120.400 0.210 0.000 2.323 81 D HA 0.253 4.893 4.640 -0.001 0.000 0.218 81 D C 0.517 176.992 176.300 0.293 0.000 0.973 81 D CA 1.050 55.180 54.000 0.216 0.000 0.890 81 D CB 1.128 41.990 40.800 0.104 0.000 1.011 81 D HN 0.341 nan 8.370 nan 0.000 0.499 82 I N 1.137 121.805 120.570 0.163 0.000 2.582 82 I HA 0.207 4.377 4.170 -0.001 0.000 0.292 82 I C -0.884 175.194 176.117 -0.064 0.000 1.066 82 I CA -0.870 60.489 61.300 0.098 0.000 1.053 82 I CB 3.245 41.276 38.000 0.053 0.000 1.241 82 I HN -0.380 nan 8.210 nan 0.000 0.421 83 V N 4.441 124.277 119.914 -0.130 0.000 2.435 83 V HA 0.365 4.485 4.120 -0.001 0.000 0.290 83 V C -0.425 175.604 176.094 -0.108 0.000 1.030 83 V CA -0.507 61.652 62.300 -0.235 0.000 0.881 83 V CB 1.566 33.130 31.823 -0.431 0.000 0.983 83 V HN 0.776 nan 8.190 nan 0.000 0.445 84 C N 5.987 125.218 119.300 -0.115 0.000 2.322 84 C HA 0.592 5.052 4.460 -0.001 0.000 0.324 84 C C 0.113 175.125 174.990 0.038 0.000 1.284 84 C CA -0.882 58.134 59.018 -0.003 0.000 1.606 84 C CB 0.475 28.101 27.740 -0.191 0.000 2.251 84 C HN 0.726 nan 8.230 nan 0.000 0.502 85 L N 3.539 124.861 121.223 0.165 0.000 2.260 85 L HA 0.576 4.916 4.340 -0.001 0.000 0.289 85 L C 0.451 177.501 176.870 0.301 0.000 1.057 85 L CA 0.035 54.966 54.840 0.152 0.000 0.811 85 L CB 0.625 42.769 42.059 0.142 0.000 1.184 85 L HN 0.808 nan 8.230 nan 0.000 0.429 86 A N 2.594 125.574 122.820 0.267 0.000 2.709 86 A HA 0.597 4.917 4.320 -0.001 0.000 0.332 86 A C 0.846 178.557 177.584 0.213 0.000 1.241 86 A CA 0.090 52.314 52.037 0.313 0.000 0.782 86 A CB 0.608 19.777 19.000 0.281 0.000 1.109 86 A HN 1.000 nan 8.150 nan 0.000 0.472 87 G N 0.617 109.524 108.800 0.179 0.000 2.153 87 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 87 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 87 G C 0.026 175.024 174.900 0.163 0.000 0.994 87 G CA 0.401 45.583 45.100 0.136 0.000 0.698 87 G HN 1.209 nan 8.290 nan 0.000 0.521 88 F N 0.791 120.765 119.950 0.041 0.000 2.504 88 F HA 0.582 5.109 4.527 -0.000 0.000 0.369 88 F C 1.230 177.039 175.800 0.015 0.000 1.082 88 F CA -0.634 57.381 58.000 0.025 0.000 1.216 88 F CB 0.609 39.619 39.000 0.017 0.000 1.108 88 F HN 0.032 nan 8.300 nan 0.000 0.554 89 M N 5.486 124.730 119.600 -0.593 0.000 2.346 89 M HA 0.217 4.697 4.480 -0.001 0.000 0.280 89 M C -0.279 175.695 176.300 -0.544 0.000 1.075 89 M CA 0.183 55.234 55.300 -0.415 0.000 0.989 89 M CB -0.242 32.200 32.600 -0.262 0.000 1.447 89 M HN 0.304 nan 8.290 nan 0.000 0.511 90 R N 1.081 121.016 120.500 -0.942 0.000 2.255 90 R HA 0.504 4.844 4.340 -0.001 0.000 0.326 90 R C -0.245 175.953 176.300 -0.171 0.000 0.986 90 R CA -0.541 55.226 56.100 -0.555 0.000 0.847 90 R CB 0.748 30.756 30.300 -0.488 0.000 1.111 90 R HN 0.242 nan 8.270 nan 0.000 0.452 91 I N 4.423 124.950 120.570 -0.072 0.000 2.668 91 I HA -0.046 4.123 4.170 -0.001 0.000 0.285 91 I C 0.589 176.759 176.117 0.088 0.000 1.168 91 I CA 0.285 61.606 61.300 0.034 0.000 1.424 91 I CB 0.254 38.266 38.000 0.019 0.000 1.377 91 I HN 0.236 nan 8.210 nan 0.000 0.560 92 L N 6.089 127.389 121.223 0.127 0.000 2.357 92 L HA 0.290 4.630 4.340 -0.001 0.000 0.273 92 L C 0.686 177.633 176.870 0.128 0.000 1.080 92 L CA -0.426 54.482 54.840 0.112 0.000 0.803 92 L CB 1.480 43.618 42.059 0.132 0.000 1.174 92 L HN 0.704 nan 8.230 nan 0.000 0.443 93 S N 0.932 116.704 115.700 0.120 0.000 2.579 93 S HA 0.124 4.594 4.470 -0.001 0.000 0.275 93 S C 1.298 175.999 174.600 0.169 0.000 1.345 93 S CA -0.226 58.053 58.200 0.132 0.000 1.031 93 S CB 1.289 64.561 63.200 0.120 0.000 0.892 93 S HN 0.814 nan 8.310 nan 0.000 0.529 94 G N 2.356 111.231 108.800 0.126 0.000 2.599 94 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.219 94 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.219 94 G C -1.006 173.969 174.900 0.124 0.000 1.193 94 G CA 1.201 46.368 45.100 0.112 0.000 0.778 94 G HN 0.684 nan 8.290 nan 0.000 0.589 95 P HA -0.086 nan 4.420 nan 0.000 0.215 95 P C 1.651 179.042 177.300 0.152 0.000 1.153 95 P CA 0.761 63.926 63.100 0.107 0.000 0.853 95 P CB -0.161 31.599 31.700 0.101 0.000 0.788 96 F N 0.309 120.312 119.950 0.088 0.000 2.095 96 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 96 F C 2.040 177.972 175.800 0.221 0.000 1.104 96 F CA 1.448 59.544 58.000 0.159 0.000 1.232 96 F CB -0.879 38.179 39.000 0.096 0.000 0.987 96 F HN -0.311 nan 8.300 nan 0.000 0.475 97 V N 0.326 120.447 119.914 0.344 0.000 2.287 97 V HA -0.378 3.742 4.120 -0.001 0.000 0.248 97 V C 2.349 178.508 176.094 0.108 0.000 1.053 97 V CA 2.401 64.844 62.300 0.239 0.000 1.027 97 V CB -0.905 31.047 31.823 0.215 0.000 0.646 97 V HN 0.401 nan 8.190 nan 0.000 0.447 98 Q N -0.287 119.550 119.800 0.063 0.000 2.061 98 Q HA -0.287 4.053 4.340 -0.001 0.000 0.204 98 Q C 2.387 178.335 176.000 -0.087 0.000 0.984 98 Q CA 2.287 58.087 55.803 -0.006 0.000 0.846 98 Q CB -0.288 28.447 28.738 -0.005 0.000 0.902 98 Q HN 0.635 nan 8.270 nan 0.000 0.421 99 K N -0.405 119.907 120.400 -0.147 0.000 2.097 99 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 99 K C 0.778 177.056 176.600 -0.536 0.000 1.049 99 K CA 1.233 57.309 56.287 -0.352 0.000 0.933 99 K CB -0.056 32.195 32.500 -0.415 0.000 0.717 99 K HN 0.249 nan 8.250 nan 0.000 0.442 100 W N 1.799 122.927 121.300 -0.287 0.000 3.388 100 W HA 0.199 4.859 4.660 -0.001 0.000 0.324 100 W C -0.084 176.362 176.519 -0.122 0.000 1.250 100 W CA -0.903 56.294 57.345 -0.247 0.000 1.809 100 W CB -0.254 28.977 29.460 -0.382 0.000 1.083 100 W HN 0.047 nan 8.180 nan 0.000 0.685 101 N N 0.801 119.502 118.700 0.000 0.000 2.411 101 N HA 0.200 4.940 4.740 -0.001 0.000 0.261 101 N C 1.245 176.696 175.510 -0.097 0.000 1.248 101 N CA 2.037 55.066 53.050 -0.034 0.000 0.885 101 N CB 0.572 39.013 38.487 -0.077 0.000 1.062 101 N HN 0.285 nan 8.380 nan 0.000 0.471 102 G N 3.124 111.810 108.800 -0.189 0.000 2.179 102 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 102 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 102 G C 0.559 175.508 174.900 0.082 0.000 0.977 102 G CA 0.504 45.382 45.100 -0.370 0.000 0.641 102 G HN 0.628 nan 8.290 nan 0.000 0.533 103 K N -1.082 119.449 120.400 0.218 0.000 2.477 103 K HA 0.392 4.712 4.320 -0.001 0.000 0.208 103 K C 0.443 177.226 176.600 0.305 0.000 1.117 103 K CA -0.037 56.426 56.287 0.294 0.000 1.039 103 K CB 1.002 33.688 32.500 0.310 0.000 0.937 103 K HN 0.508 nan 8.250 nan 0.000 0.570 104 M N 1.946 121.735 119.600 0.315 0.000 2.259 104 M HA 0.404 4.884 4.480 -0.001 0.000 0.304 104 M C -1.785 174.611 176.300 0.160 0.000 1.019 104 M CA -0.661 54.748 55.300 0.182 0.000 0.922 104 M CB 1.337 34.024 32.600 0.145 0.000 1.600 104 M HN -0.099 nan 8.290 nan 0.000 0.433 105 L N 3.876 125.131 121.223 0.053 0.000 2.342 105 L HA 0.645 4.984 4.340 -0.001 0.000 0.271 105 L C -0.564 176.275 176.870 -0.052 0.000 1.008 105 L CA -0.836 53.976 54.840 -0.046 0.000 0.818 105 L CB 1.987 44.056 42.059 0.018 0.000 1.296 105 L HN 0.737 nan 8.230 nan 0.000 0.427 106 N N 1.458 119.953 118.700 -0.341 0.000 2.240 106 N HA 0.449 5.189 4.740 -0.001 0.000 0.302 106 N C -1.699 173.464 175.510 -0.580 0.000 1.106 106 N CA -0.592 52.227 53.050 -0.384 0.000 0.778 106 N CB 2.951 41.182 38.487 -0.426 0.000 1.431 106 N HN 0.480 nan 8.380 nan 0.000 0.479 107 I N 2.760 122.946 120.570 -0.641 0.000 2.336 107 I HA 0.271 4.441 4.170 -0.001 0.000 0.292 107 I C -0.691 175.348 176.117 -0.130 0.000 0.991 107 I CA -0.414 60.525 61.300 -0.601 0.000 1.227 107 I CB 0.509 37.926 38.000 -0.972 0.000 1.366 107 I HN 0.516 nan 8.210 nan 0.000 0.466 108 H N 8.768 127.782 119.070 -0.094 0.000 2.529 108 H HA 0.501 5.056 4.556 -0.001 0.000 0.348 108 H C -2.583 172.717 175.328 -0.046 0.000 1.079 108 H CA -2.304 53.732 56.048 -0.019 0.000 1.198 108 H CB 2.791 32.589 29.762 0.061 0.000 1.521 108 H HN 0.373 nan 8.280 nan 0.000 0.514 109 P HA 0.081 nan 4.420 nan 0.000 0.220 109 P C -0.810 176.241 177.300 -0.415 0.000 1.793 109 P CA 0.006 62.853 63.100 -0.421 0.000 0.917 109 P CB -0.349 31.081 31.700 -0.450 0.000 1.755 110 S N -0.507 115.089 115.700 -0.173 0.000 2.656 110 S HA 0.482 4.952 4.470 -0.001 0.000 0.273 110 S C -0.732 173.970 174.600 0.170 0.000 1.168 110 S CA -0.938 57.325 58.200 0.105 0.000 0.817 110 S CB 0.825 64.206 63.200 0.302 0.000 1.146 110 S HN -0.028 nan 8.310 nan 0.000 0.475 111 L N 2.233 123.537 121.223 0.134 0.000 2.375 111 L HA 0.345 4.685 4.340 -0.001 0.000 0.276 111 L C -0.229 176.650 176.870 0.016 0.000 1.162 111 L CA -0.504 54.376 54.840 0.067 0.000 0.991 111 L CB -0.266 41.817 42.059 0.041 0.000 1.315 111 L HN 0.532 nan 8.230 nan 0.000 0.431 112 L N 5.077 126.310 121.223 0.015 0.000 2.529 112 L HA 0.011 4.351 4.340 -0.001 0.000 0.287 112 L C -0.818 176.002 176.870 -0.083 0.000 1.241 112 L CA -0.911 53.882 54.840 -0.079 0.000 0.857 112 L CB 0.293 42.258 42.059 -0.156 0.000 1.113 112 L HN 0.415 nan 8.230 nan 0.000 0.504 113 P HA 0.024 nan 4.420 nan 0.000 0.253 113 P C 0.194 177.383 177.300 -0.185 0.000 1.260 113 P CA 0.045 63.059 63.100 -0.143 0.000 0.800 113 P CB 0.350 31.979 31.700 -0.118 0.000 1.162 114 S N 0.888 116.440 115.700 -0.246 0.000 2.562 114 S HA 0.195 4.665 4.470 -0.001 0.000 0.281 114 S C 0.011 174.437 174.600 -0.290 0.000 1.333 114 S CA 0.002 57.896 58.200 -0.511 0.000 1.052 114 S CB -0.665 62.038 63.200 -0.829 0.000 0.884 114 S HN 0.142 nan 8.310 nan 0.000 0.506 115 F N -0.015 119.945 119.950 0.017 0.000 2.905 115 F HA -0.184 4.342 4.527 -0.000 0.000 0.291 115 F C 0.547 176.406 175.800 0.099 0.000 1.002 115 F CA -0.038 57.990 58.000 0.046 0.000 0.978 115 F CB -2.033 36.992 39.000 0.042 0.000 1.036 115 F HN 0.466 nan 8.300 nan 0.000 0.820 116 K N 0.728 121.188 120.400 0.100 0.000 2.355 116 K HA 0.526 4.846 4.320 -0.001 0.000 0.270 116 K C 0.943 177.596 176.600 0.088 0.000 1.003 116 K CA 0.445 56.711 56.287 -0.034 0.000 0.957 116 K CB 0.773 33.211 32.500 -0.103 0.000 0.939 116 K HN 0.744 nan 8.250 nan 0.000 0.482 117 G N 0.123 108.988 108.800 0.108 0.000 2.497 117 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.686 117 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.686 117 G C 0.311 175.305 174.900 0.157 0.000 1.288 117 G CA -0.233 44.934 45.100 0.111 0.000 0.899 117 G HN 0.548 nan 8.290 nan 0.000 0.608 118 S N -0.757 114.986 115.700 0.072 0.000 2.607 118 S HA 0.003 4.472 4.470 -0.001 0.000 0.224 118 S C 1.097 175.691 174.600 -0.009 0.000 0.969 118 S CA 1.335 59.554 58.200 0.032 0.000 0.927 118 S CB -0.211 62.993 63.200 0.006 0.000 0.772 118 S HN 1.653 nan 8.310 nan 0.000 0.533 119 N N 0.815 119.510 118.700 -0.007 0.000 2.535 119 N HA 0.472 5.211 4.740 -0.001 0.000 0.294 119 N C 0.831 176.286 175.510 -0.092 0.000 1.408 119 N CA 0.109 53.135 53.050 -0.040 0.000 0.927 119 N CB 0.197 38.672 38.487 -0.021 0.000 1.276 119 N HN 0.232 nan 8.380 nan 0.000 0.505 120 A N 0.843 123.565 122.820 -0.163 0.000 1.892 120 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 120 A C 1.760 179.129 177.584 -0.359 0.000 1.188 120 A CA 1.348 53.247 52.037 -0.231 0.000 0.631 120 A CB -0.861 17.919 19.000 -0.365 0.000 0.822 120 A HN 0.496 nan 8.150 nan 0.000 0.447 121 H N -0.435 118.529 119.070 -0.176 0.000 2.353 121 H HA -0.101 4.455 4.556 -0.001 0.000 0.300 121 H C 2.120 177.320 175.328 -0.214 0.000 1.090 121 H CA 1.847 57.782 56.048 -0.187 0.000 1.327 121 H CB -0.379 29.308 29.762 -0.125 0.000 1.383 121 H HN 0.607 nan 8.280 nan 0.000 0.508 122 E N 0.902 121.066 120.200 -0.060 0.000 2.085 122 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 122 E C 2.437 178.936 176.600 -0.169 0.000 0.994 122 E CA 1.063 57.412 56.400 -0.085 0.000 0.801 122 E CB -0.090 29.578 29.700 -0.052 0.000 0.743 122 E HN 0.528 nan 8.360 nan 0.000 0.453 123 Q N -0.251 119.391 119.800 -0.264 0.000 2.079 123 Q HA -0.080 4.259 4.340 -0.001 0.000 0.200 123 Q C 2.248 177.810 176.000 -0.730 0.000 0.974 123 Q CA 1.266 56.842 55.803 -0.379 0.000 0.840 123 Q CB -0.181 28.368 28.738 -0.316 0.000 0.898 123 Q HN 0.305 nan 8.270 nan 0.000 0.430 124 A N 0.885 123.086 122.820 -1.032 0.000 1.902 124 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 124 A C 2.055 179.441 177.584 -0.329 0.000 1.181 124 A CA 1.162 52.631 52.037 -0.948 0.000 0.623 124 A CB -0.637 18.031 19.000 -0.553 0.000 0.818 124 A HN 0.279 nan 8.150 nan 0.000 0.443 125 L N -1.175 119.914 121.223 -0.222 0.000 2.109 125 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 125 L C 2.595 179.415 176.870 -0.083 0.000 1.086 125 L CA 1.594 56.369 54.840 -0.108 0.000 0.760 125 L CB -0.424 41.588 42.059 -0.078 0.000 0.910 125 L HN 0.538 nan 8.230 nan 0.000 0.437 126 E N -0.223 119.916 120.200 -0.103 0.000 2.072 126 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 126 E C 1.938 178.527 176.600 -0.019 0.000 0.985 126 E CA 1.622 57.989 56.400 -0.054 0.000 0.801 126 E CB 0.160 29.829 29.700 -0.050 0.000 0.750 126 E HN 0.342 nan 8.360 nan 0.000 0.452 127 T N -0.941 113.603 114.554 -0.016 0.000 2.951 127 T HA 0.007 4.356 4.350 -0.001 0.000 0.268 127 T C 1.204 175.945 174.700 0.069 0.000 1.073 127 T CA 0.997 63.145 62.100 0.080 0.000 1.134 127 T CB -0.090 68.930 68.868 0.252 0.000 0.884 127 T HN 0.472 nan 8.240 nan 0.000 0.479 128 G N 1.697 110.517 108.800 0.034 0.000 2.137 128 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.237 128 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.237 128 G C 0.297 175.230 174.900 0.056 0.000 1.002 128 G CA 0.031 45.151 45.100 0.032 0.000 0.702 128 G HN 0.948 nan 8.290 nan 0.000 0.515 129 V N -1.332 118.638 119.914 0.094 0.000 2.872 129 V HA 0.631 4.751 4.120 -0.001 0.000 0.307 129 V C 1.479 177.613 176.094 0.067 0.000 1.072 129 V CA 1.348 63.715 62.300 0.111 0.000 1.148 129 V CB 1.105 33.052 31.823 0.207 0.000 0.954 129 V HN 1.117 nan 8.190 nan 0.000 0.490 130 T N 0.154 114.742 114.554 0.057 0.000 3.022 130 T HA 0.295 4.644 4.350 -0.001 0.000 0.250 130 T C 0.328 175.054 174.700 0.043 0.000 1.060 130 T CA 0.240 62.363 62.100 0.039 0.000 1.013 130 T CB 0.087 68.972 68.868 0.028 0.000 0.982 130 T HN 0.660 nan 8.240 nan 0.000 0.508 131 V N 1.367 121.318 119.914 0.062 0.000 2.483 131 V HA 0.640 4.760 4.120 -0.001 0.000 0.297 131 V C 0.032 176.186 176.094 0.100 0.000 1.027 131 V CA -0.629 61.709 62.300 0.063 0.000 0.855 131 V CB 1.466 33.318 31.823 0.048 0.000 0.995 131 V HN 0.447 nan 8.190 nan 0.000 0.424 132 T N 2.703 117.316 114.554 0.099 0.000 2.619 132 T HA 0.972 5.322 4.350 -0.001 0.000 0.244 132 T C 0.082 174.839 174.700 0.096 0.000 0.893 132 T CA 0.269 62.451 62.100 0.136 0.000 1.093 132 T CB 1.810 70.769 68.868 0.151 0.000 1.567 132 T HN 1.231 nan 8.240 nan 0.000 0.549 133 G N -0.597 108.261 108.800 0.096 0.000 2.404 133 G HA2 0.418 4.378 3.960 -0.001 0.000 0.253 133 G HA3 0.418 4.378 3.960 -0.001 0.000 0.253 133 G C -0.966 173.966 174.900 0.053 0.000 1.253 133 G CA 0.078 45.217 45.100 0.066 0.000 0.917 133 G HN 1.506 nan 8.290 nan 0.000 0.480 134 C N -1.841 117.483 119.300 0.040 0.000 3.080 134 C HA 0.981 5.440 4.460 -0.001 0.000 0.307 134 C C -0.231 174.787 174.990 0.045 0.000 1.311 134 C CA -0.611 58.421 59.018 0.024 0.000 1.533 134 C CB 1.214 28.950 27.740 -0.006 0.000 1.970 134 C HN 1.052 nan 8.230 nan 0.000 0.467 135 T N 1.370 115.961 114.554 0.062 0.000 2.921 135 T HA 0.587 4.937 4.350 -0.001 0.000 0.297 135 T C -0.745 173.985 174.700 0.049 0.000 1.013 135 T CA -0.324 61.823 62.100 0.079 0.000 0.990 135 T CB 1.615 70.555 68.868 0.119 0.000 1.023 135 T HN 0.752 nan 8.240 nan 0.000 0.447 136 V N 4.674 124.588 119.914 0.001 0.000 2.394 136 V HA 0.565 4.685 4.120 -0.001 0.000 0.282 136 V C -0.231 175.856 176.094 -0.011 0.000 1.031 136 V CA -0.676 61.566 62.300 -0.098 0.000 0.881 136 V CB 0.515 32.267 31.823 -0.118 0.000 0.982 136 V HN 1.077 nan 8.190 nan 0.000 0.451 137 H N 2.051 121.043 119.070 -0.130 0.000 2.895 137 H HA 0.697 5.253 4.556 -0.001 0.000 0.373 137 H C -1.134 174.135 175.328 -0.098 0.000 1.174 137 H CA -1.099 54.894 56.048 -0.091 0.000 1.144 137 H CB 0.961 30.717 29.762 -0.010 0.000 1.793 137 H HN 0.323 nan 8.280 nan 0.000 0.551 138 F N 1.313 121.301 119.950 0.063 0.000 2.563 138 F HA 0.168 4.695 4.527 -0.001 0.000 0.363 138 F C 0.381 176.232 175.800 0.086 0.000 1.123 138 F CA -0.180 57.842 58.000 0.036 0.000 1.307 138 F CB 0.618 39.657 39.000 0.066 0.000 1.115 138 F HN 0.343 nan 8.300 nan 0.000 0.592 139 V N 4.012 124.075 119.914 0.248 0.000 2.470 139 V HA 0.491 4.611 4.120 -0.001 0.000 0.276 139 V C 0.444 176.675 176.094 0.228 0.000 1.040 139 V CA -0.431 62.000 62.300 0.217 0.000 1.008 139 V CB 0.322 32.242 31.823 0.163 0.000 0.990 139 V HN 0.893 nan 8.190 nan 0.000 0.477 140 A N 3.518 126.467 122.820 0.215 0.000 2.313 140 A HA 0.580 4.900 4.320 -0.001 0.000 0.323 140 A C 1.034 178.694 177.584 0.127 0.000 1.133 140 A CA -0.483 51.641 52.037 0.145 0.000 0.847 140 A CB 0.948 20.017 19.000 0.115 0.000 1.308 140 A HN 0.826 nan 8.150 nan 0.000 0.475 141 E N 0.077 120.335 120.200 0.097 0.000 2.058 141 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 141 E C -0.382 176.262 176.600 0.073 0.000 0.997 141 E CA 1.211 57.664 56.400 0.088 0.000 0.801 141 E CB 0.003 29.744 29.700 0.068 0.000 0.746 141 E HN 0.680 nan 8.360 nan 0.000 0.450 142 D N 0.986 121.418 120.400 0.055 0.000 2.371 142 D HA 0.033 4.672 4.640 -0.001 0.000 0.256 142 D C -0.512 175.808 176.300 0.032 0.000 1.193 142 D CA -0.017 54.003 54.000 0.033 0.000 0.881 142 D CB 1.430 42.238 40.800 0.013 0.000 1.143 142 D HN -0.109 nan 8.370 nan 0.000 0.473 143 V N 3.749 123.678 119.914 0.025 0.000 2.617 143 V HA -0.109 4.011 4.120 -0.001 0.000 0.304 143 V C 0.777 176.842 176.094 -0.050 0.000 1.040 143 V CA 0.200 62.513 62.300 0.023 0.000 1.149 143 V CB 0.197 32.031 31.823 0.018 0.000 0.914 143 V HN 0.642 nan 8.190 nan 0.000 0.487 144 D N 2.920 123.278 120.400 -0.071 0.000 2.811 144 D HA -0.231 4.409 4.640 -0.001 0.000 0.231 144 D C 0.780 176.837 176.300 -0.404 0.000 1.157 144 D CA 1.377 55.162 54.000 -0.358 0.000 0.716 144 D CB -0.814 39.715 40.800 -0.453 0.000 1.077 144 D HN 0.904 nan 8.370 nan 0.000 0.428 145 A N -0.722 121.963 122.820 -0.225 0.000 2.585 145 A HA 0.544 4.864 4.320 -0.001 0.000 0.266 145 A C 1.291 178.843 177.584 -0.054 0.000 1.178 145 A CA 0.529 52.479 52.037 -0.145 0.000 0.966 145 A CB 0.603 19.559 19.000 -0.074 0.000 1.170 145 A HN 0.294 nan 8.150 nan 0.000 0.558 146 G N -0.398 108.418 108.800 0.028 0.000 2.684 146 G HA2 0.402 4.361 3.960 -0.001 0.000 0.255 146 G HA3 0.402 4.361 3.960 -0.001 0.000 0.255 146 G C -0.185 174.827 174.900 0.187 0.000 1.219 146 G CA -0.304 44.912 45.100 0.193 0.000 0.901 146 G HN 0.225 nan 8.290 nan 0.000 0.548 147 Q N -0.428 119.526 119.800 0.258 0.000 2.311 147 Q HA 0.124 4.464 4.340 -0.001 0.000 0.272 147 Q C 0.410 176.580 176.000 0.283 0.000 1.012 147 Q CA 0.332 56.289 55.803 0.256 0.000 0.891 147 Q CB 1.253 30.158 28.738 0.278 0.000 1.201 147 Q HN 0.372 nan 8.270 nan 0.000 0.391 148 I N 3.599 124.281 120.570 0.185 0.000 2.496 148 I HA 0.001 4.171 4.170 -0.001 0.000 0.285 148 I C 1.361 177.568 176.117 0.151 0.000 1.080 148 I CA 0.046 61.435 61.300 0.149 0.000 1.404 148 I CB 0.550 38.608 38.000 0.097 0.000 1.403 148 I HN 0.579 nan 8.210 nan 0.000 0.539 149 I N 5.783 126.401 120.570 0.080 0.000 2.900 149 I HA 0.169 4.339 4.170 -0.001 0.000 0.251 149 I C 0.276 176.485 176.117 0.153 0.000 1.102 149 I CA 0.611 61.947 61.300 0.060 0.000 1.457 149 I CB 0.236 38.144 38.000 -0.153 0.000 1.285 149 I HN 0.339 nan 8.210 nan 0.000 0.459 150 L N 0.194 121.478 121.223 0.102 0.000 2.424 150 L HA 0.487 4.827 4.340 -0.001 0.000 0.258 150 L C -1.363 175.556 176.870 0.082 0.000 0.995 150 L CA -0.615 54.297 54.840 0.120 0.000 0.821 150 L CB 2.490 44.621 42.059 0.120 0.000 1.383 150 L HN 0.109 nan 8.230 nan 0.000 0.410 151 Q N 0.943 120.789 119.800 0.076 0.000 2.456 151 Q HA 0.542 4.882 4.340 -0.001 0.000 0.284 151 Q C -1.584 174.447 176.000 0.052 0.000 1.061 151 Q CA -0.839 54.999 55.803 0.058 0.000 0.799 151 Q CB 3.587 32.356 28.738 0.052 0.000 1.445 151 Q HN 0.505 nan 8.270 nan 0.000 0.411 152 E N 0.621 120.848 120.200 0.045 0.000 2.263 152 E HA 0.617 4.967 4.350 -0.001 0.000 0.268 152 E C -1.604 175.019 176.600 0.037 0.000 0.884 152 E CA -0.571 55.853 56.400 0.040 0.000 0.766 152 E CB 1.556 31.279 29.700 0.039 0.000 1.196 152 E HN 0.692 nan 8.360 nan 0.000 0.416 153 A N 3.077 125.917 122.820 0.033 0.000 2.388 153 A HA 0.543 4.863 4.320 -0.001 0.000 0.257 153 A C -0.656 176.947 177.584 0.031 0.000 1.095 153 A CA -0.377 51.681 52.037 0.035 0.000 0.791 153 A CB 0.880 19.898 19.000 0.030 0.000 1.029 153 A HN 0.394 nan 8.150 nan 0.000 0.489 154 V N 4.560 124.496 119.914 0.036 0.000 2.638 154 V HA 0.435 4.555 4.120 -0.001 0.000 0.306 154 V C -2.356 173.755 176.094 0.029 0.000 1.052 154 V CA -1.445 60.871 62.300 0.027 0.000 0.885 154 V CB 2.128 33.968 31.823 0.027 0.000 0.999 154 V HN 0.884 nan 8.190 nan 0.000 0.424 155 P HA 0.224 nan 4.420 nan 0.000 0.275 155 P C -0.646 176.662 177.300 0.013 0.000 1.227 155 P CA -0.023 63.087 63.100 0.017 0.000 0.781 155 P CB 1.273 32.979 31.700 0.010 0.000 0.906 156 V N 4.160 124.084 119.914 0.017 0.000 2.465 156 V HA 0.212 4.331 4.120 -0.001 0.000 0.279 156 V C 0.828 176.922 176.094 -0.000 0.000 1.045 156 V CA -0.304 61.999 62.300 0.006 0.000 0.938 156 V CB 0.672 32.503 31.823 0.012 0.000 0.986 156 V HN 0.451 nan 8.190 nan 0.000 0.467 157 K N 4.205 124.598 120.400 -0.011 0.000 2.156 157 K HA 0.499 4.819 4.320 -0.001 0.000 0.271 157 K C -0.076 176.517 176.600 -0.012 0.000 0.995 157 K CA -0.725 55.555 56.287 -0.011 0.000 0.890 157 K CB 1.417 33.908 32.500 -0.015 0.000 1.073 157 K HN 0.545 nan 8.250 nan 0.000 0.454 158 R N 0.527 121.022 120.500 -0.008 0.000 2.538 158 R HA -0.036 4.304 4.340 -0.001 0.000 0.282 158 R C 0.979 177.271 176.300 -0.013 0.000 1.009 158 R CA 1.228 57.322 56.100 -0.009 0.000 1.063 158 R CB 0.023 30.320 30.300 -0.005 0.000 0.945 158 R HN 1.045 nan 8.270 nan 0.000 0.414 159 G N 2.069 110.860 108.800 -0.015 0.000 2.176 159 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.253 159 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.253 159 G C -0.121 174.763 174.900 -0.025 0.000 0.979 159 G CA 0.026 45.115 45.100 -0.018 0.000 0.641 159 G HN 0.635 nan 8.290 nan 0.000 0.530 160 D N 1.747 122.130 120.400 -0.029 0.000 2.488 160 D HA 0.435 5.075 4.640 -0.001 0.000 0.238 160 D C 1.406 177.678 176.300 -0.046 0.000 1.138 160 D CA 1.404 55.380 54.000 -0.041 0.000 0.873 160 D CB 0.902 41.675 40.800 -0.045 0.000 1.183 160 D HN 0.554 nan 8.370 nan 0.000 0.458 161 T N -1.732 112.789 114.554 -0.056 0.000 2.922 161 T HA 0.322 4.672 4.350 -0.001 0.000 0.281 161 T C 1.579 176.229 174.700 -0.084 0.000 1.005 161 T CA -0.900 61.166 62.100 -0.058 0.000 0.982 161 T CB 0.715 69.554 68.868 -0.049 0.000 1.158 161 T HN 0.032 nan 8.240 nan 0.000 0.566 162 V N 1.158 121.026 119.914 -0.077 0.000 2.287 162 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 162 V C 3.132 179.131 176.094 -0.157 0.000 1.053 162 V CA 2.483 64.721 62.300 -0.104 0.000 1.027 162 V CB -1.694 30.101 31.823 -0.047 0.000 0.646 162 V HN 1.062 nan 8.190 nan 0.000 0.447 163 A N 0.779 123.536 122.820 -0.104 0.000 1.883 163 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 163 A C 2.528 180.039 177.584 -0.121 0.000 1.186 163 A CA 2.922 54.899 52.037 -0.099 0.000 0.624 163 A CB -1.079 17.884 19.000 -0.061 0.000 0.822 163 A HN 0.660 nan 8.150 nan 0.000 0.444 164 T N -2.179 112.310 114.554 -0.108 0.000 2.812 164 T HA -0.078 4.272 4.350 -0.001 0.000 0.264 164 T C 1.799 176.417 174.700 -0.138 0.000 1.042 164 T CA 1.363 63.403 62.100 -0.101 0.000 1.140 164 T CB -0.526 68.300 68.868 -0.070 0.000 0.870 164 T HN 0.196 nan 8.240 nan 0.000 0.445 165 L N 1.626 122.743 121.223 -0.176 0.000 2.046 165 L HA 0.059 4.398 4.340 -0.001 0.000 0.208 165 L C 2.769 179.402 176.870 -0.395 0.000 1.077 165 L CA 1.901 56.607 54.840 -0.223 0.000 0.747 165 L CB -1.275 40.667 42.059 -0.194 0.000 0.896 165 L HN 0.391 nan 8.230 nan 0.000 0.432 166 S N -0.778 114.574 115.700 -0.579 0.000 2.353 166 S HA -0.279 4.190 4.470 -0.001 0.000 0.222 166 S C 2.019 176.460 174.600 -0.265 0.000 1.035 166 S CA 1.605 59.420 58.200 -0.642 0.000 1.025 166 S CB -0.381 62.578 63.200 -0.402 0.000 0.902 166 S HN 0.619 nan 8.310 nan 0.000 0.440 167 E N 1.098 121.191 120.200 -0.179 0.000 2.085 167 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 167 E C 2.222 178.756 176.600 -0.110 0.000 0.994 167 E CA 1.440 57.773 56.400 -0.112 0.000 0.801 167 E CB -0.305 29.348 29.700 -0.077 0.000 0.743 167 E HN 0.495 nan 8.360 nan 0.000 0.453 168 R N -0.592 119.843 120.500 -0.109 0.000 2.075 168 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 168 R C 2.193 178.450 176.300 -0.072 0.000 1.126 168 R CA 1.444 57.497 56.100 -0.078 0.000 0.963 168 R CB -0.186 30.077 30.300 -0.061 0.000 0.858 168 R HN 0.142 nan 8.270 nan 0.000 0.435 169 V N 1.287 121.162 119.914 -0.064 0.000 2.427 169 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 169 V C 2.259 178.312 176.094 -0.069 0.000 1.051 169 V CA 1.656 63.950 62.300 -0.012 0.000 1.048 169 V CB -0.433 31.468 31.823 0.131 0.000 0.666 169 V HN 0.345 nan 8.190 nan 0.000 0.456 170 K N -0.140 120.186 120.400 -0.123 0.000 2.074 170 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 170 K C 2.080 178.353 176.600 -0.546 0.000 1.048 170 K CA 1.569 57.695 56.287 -0.267 0.000 0.926 170 K CB -0.313 32.055 32.500 -0.220 0.000 0.713 170 K HN 0.396 nan 8.250 nan 0.000 0.444 171 L N -0.007 121.011 121.223 -0.342 0.000 2.083 171 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 171 L C 2.544 179.339 176.870 -0.125 0.000 1.083 171 L CA 1.139 55.830 54.840 -0.248 0.000 0.752 171 L CB -0.606 41.400 42.059 -0.089 0.000 0.899 171 L HN 0.220 nan 8.230 nan 0.000 0.433 172 A N 0.077 122.847 122.820 -0.083 0.000 1.898 172 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 172 A C 2.164 179.753 177.584 0.008 0.000 1.181 172 A CA 1.469 53.497 52.037 -0.016 0.000 0.620 172 A CB -0.381 18.617 19.000 -0.003 0.000 0.819 172 A HN 0.443 nan 8.150 nan 0.000 0.442 173 E N -0.838 119.345 120.200 -0.029 0.000 2.085 173 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 173 E C 1.842 178.567 176.600 0.209 0.000 0.994 173 E CA 1.321 57.752 56.400 0.052 0.000 0.801 173 E CB -0.316 29.399 29.700 0.025 0.000 0.743 173 E HN 0.700 nan 8.360 nan 0.000 0.453 174 H N 0.706 119.836 119.070 0.099 0.000 2.489 174 H HA -0.023 4.533 4.556 -0.001 0.000 0.293 174 H C 1.715 177.093 175.328 0.082 0.000 1.066 174 H CA 0.916 57.019 56.048 0.093 0.000 1.305 174 H CB -0.002 29.796 29.762 0.059 0.000 1.386 174 H HN 0.105 nan 8.280 nan 0.000 0.551 175 K N 0.217 120.729 120.400 0.185 0.000 2.029 175 K HA 0.029 4.349 4.320 -0.001 0.000 0.205 175 K C 2.236 178.914 176.600 0.130 0.000 1.042 175 K CA 1.241 57.604 56.287 0.127 0.000 0.949 175 K CB 0.033 32.586 32.500 0.089 0.000 0.740 175 K HN 0.292 nan 8.250 nan 0.000 0.442 176 I N -1.768 118.881 120.570 0.132 0.000 2.617 176 I HA -0.087 4.083 4.170 -0.001 0.000 0.256 176 I C 2.012 178.249 176.117 0.200 0.000 1.167 176 I CA 0.857 62.235 61.300 0.131 0.000 1.469 176 I CB -0.205 37.850 38.000 0.092 0.000 1.098 176 I HN -0.060 nan 8.210 nan 0.000 0.436 177 F N 3.264 123.235 119.950 0.036 0.000 2.075 177 F HA 0.070 4.597 4.527 -0.001 0.000 0.297 177 F C -0.433 175.364 175.800 -0.005 0.000 1.113 177 F CA 0.908 58.915 58.000 0.013 0.000 1.218 177 F CB -2.040 36.979 39.000 0.032 0.000 0.984 177 F HN 0.085 nan 8.300 nan 0.000 0.472 178 P HA -0.097 nan 4.420 nan 0.000 0.217 178 P C 1.580 178.893 177.300 0.020 0.000 1.150 178 P CA 2.209 65.301 63.100 -0.014 0.000 0.832 178 P CB -0.307 31.388 31.700 -0.008 0.000 0.787 179 A N 0.194 123.054 122.820 0.067 0.000 1.902 179 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 179 A C 2.340 179.949 177.584 0.042 0.000 1.181 179 A CA 2.104 54.177 52.037 0.060 0.000 0.623 179 A CB -1.579 17.473 19.000 0.086 0.000 0.818 179 A HN 0.197 nan 8.150 nan 0.000 0.443 180 A N -0.481 122.377 122.820 0.063 0.000 1.898 180 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 180 A C 2.119 179.683 177.584 -0.034 0.000 1.181 180 A CA 1.682 53.726 52.037 0.012 0.000 0.620 180 A CB -0.653 18.375 19.000 0.047 0.000 0.819 180 A HN 0.707 nan 8.150 nan 0.000 0.442 181 L N -0.367 120.849 121.223 -0.011 0.000 2.012 181 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 181 L C 2.385 179.218 176.870 -0.061 0.000 1.073 181 L CA 2.317 57.116 54.840 -0.067 0.000 0.748 181 L CB -0.705 41.267 42.059 -0.146 0.000 0.891 181 L HN 0.372 nan 8.230 nan 0.000 0.431 182 Q N -0.465 119.307 119.800 -0.047 0.000 2.124 182 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 182 Q C 2.403 178.372 176.000 -0.050 0.000 0.977 182 Q CA 1.872 57.653 55.803 -0.038 0.000 0.850 182 Q CB -0.471 28.257 28.738 -0.018 0.000 0.901 182 Q HN 0.562 nan 8.270 nan 0.000 0.429 183 L N -0.250 120.926 121.223 -0.077 0.000 2.046 183 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 183 L C 2.374 179.152 176.870 -0.153 0.000 1.077 183 L CA 0.841 55.589 54.840 -0.153 0.000 0.747 183 L CB -0.388 41.511 42.059 -0.266 0.000 0.896 183 L HN 0.030 nan 8.230 nan 0.000 0.432 184 V N -0.516 119.331 119.914 -0.112 0.000 2.407 184 V HA -0.134 3.986 4.120 -0.001 0.000 0.245 184 V C 2.666 178.750 176.094 -0.017 0.000 1.041 184 V CA 1.445 63.718 62.300 -0.045 0.000 1.040 184 V CB -0.726 31.090 31.823 -0.012 0.000 0.671 184 V HN 0.425 nan 8.190 nan 0.000 0.455 185 A N 1.135 123.940 122.820 -0.026 0.000 1.902 185 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 185 A C 2.456 180.032 177.584 -0.014 0.000 1.181 185 A CA 2.229 54.257 52.037 -0.014 0.000 0.623 185 A CB -0.712 18.274 19.000 -0.024 0.000 0.818 185 A HN 0.678 nan 8.150 nan 0.000 0.443 186 S N -1.713 113.973 115.700 -0.024 0.000 2.522 186 S HA 0.321 4.791 4.470 -0.001 0.000 0.227 186 S C 1.479 176.067 174.600 -0.020 0.000 0.986 186 S CA 1.080 59.268 58.200 -0.019 0.000 0.929 186 S CB -0.537 62.652 63.200 -0.018 0.000 0.769 186 S HN 1.963 nan 8.310 nan 0.000 0.529 187 G N 0.541 109.324 108.800 -0.029 0.000 2.153 187 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.252 187 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.252 187 G C 0.638 175.509 174.900 -0.049 0.000 0.994 187 G CA 0.654 45.737 45.100 -0.029 0.000 0.698 187 G HN 0.511 nan 8.290 nan 0.000 0.521 188 T N -0.955 113.549 114.554 -0.083 0.000 2.857 188 T HA 0.192 4.542 4.350 -0.001 0.000 0.266 188 T C 1.108 175.660 174.700 -0.247 0.000 1.048 188 T CA 1.450 63.484 62.100 -0.110 0.000 1.139 188 T CB 0.284 69.086 68.868 -0.110 0.000 0.874 188 T HN 0.347 nan 8.240 nan 0.000 0.455 189 V N 1.835 121.553 119.914 -0.328 0.000 2.448 189 V HA 0.444 4.564 4.120 -0.001 0.000 0.295 189 V C -0.705 175.328 176.094 -0.101 0.000 1.025 189 V CA -0.786 61.262 62.300 -0.420 0.000 0.859 189 V CB 1.841 33.249 31.823 -0.691 0.000 0.988 189 V HN 0.292 nan 8.190 nan 0.000 0.431 190 Q N 3.311 123.089 119.800 -0.038 0.000 2.451 190 Q HA 0.563 4.903 4.340 -0.001 0.000 0.281 190 Q C -1.201 174.784 176.000 -0.026 0.000 1.099 190 Q CA -0.884 54.927 55.803 0.014 0.000 0.806 190 Q CB 3.167 31.888 28.738 -0.028 0.000 1.419 190 Q HN 0.522 nan 8.270 nan 0.000 0.427 191 L N 2.112 123.186 121.223 -0.248 0.000 2.283 191 L HA 0.383 4.723 4.340 -0.001 0.000 0.287 191 L C 0.355 177.112 176.870 -0.189 0.000 1.073 191 L CA 0.071 54.689 54.840 -0.370 0.000 0.822 191 L CB 0.230 41.816 42.059 -0.789 0.000 1.186 191 L HN 0.823 nan 8.230 nan 0.000 0.436 192 G N 2.853 111.595 108.800 -0.098 0.000 2.684 192 G HA2 0.015 3.974 3.960 -0.001 0.000 0.255 192 G HA3 0.015 3.974 3.960 -0.001 0.000 0.255 192 G C 0.601 175.459 174.900 -0.069 0.000 1.219 192 G CA -0.294 44.770 45.100 -0.060 0.000 0.901 192 G HN 0.799 nan 8.290 nan 0.000 0.548 193 E N 0.273 120.443 120.200 -0.050 0.000 2.110 193 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 193 E C 2.079 178.656 176.600 -0.039 0.000 0.988 193 E CA 1.288 57.659 56.400 -0.047 0.000 0.804 193 E CB 0.034 29.713 29.700 -0.035 0.000 0.745 193 E HN 0.619 nan 8.360 nan 0.000 0.458 194 N N -0.012 118.672 118.700 -0.027 0.000 2.571 194 N HA -0.068 4.672 4.740 -0.001 0.000 0.189 194 N C 1.060 176.557 175.510 -0.021 0.000 1.154 194 N CA 1.158 54.197 53.050 -0.018 0.000 0.907 194 N CB 0.115 38.598 38.487 -0.006 0.000 0.977 194 N HN 0.199 nan 8.380 nan 0.000 0.449 195 G N -0.678 108.099 108.800 -0.038 0.000 2.143 195 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.249 195 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.249 195 G C -0.303 174.581 174.900 -0.027 0.000 0.981 195 G CA 0.281 45.354 45.100 -0.045 0.000 0.665 195 G HN 0.404 nan 8.290 nan 0.000 0.528 196 K N -0.169 120.225 120.400 -0.011 0.000 2.156 196 K HA 0.627 4.947 4.320 -0.001 0.000 0.250 196 K C 0.335 176.961 176.600 0.043 0.000 0.955 196 K CA -1.443 54.861 56.287 0.028 0.000 0.855 196 K CB 2.040 34.564 32.500 0.041 0.000 1.101 196 K HN 0.255 nan 8.250 nan 0.000 0.434 197 I N 1.120 121.756 120.570 0.110 0.000 2.710 197 I HA -0.091 4.079 4.170 -0.001 0.000 0.286 197 I C -0.389 175.831 176.117 0.171 0.000 1.181 197 I CA 0.409 61.812 61.300 0.170 0.000 1.430 197 I CB 0.340 38.497 38.000 0.261 0.000 1.367 197 I HN 0.553 nan 8.210 nan 0.000 0.577 198 C N 8.072 127.453 119.300 0.134 0.000 2.431 198 C HA 0.529 4.989 4.460 -0.001 0.000 0.321 198 C C -1.213 173.858 174.990 0.134 0.000 1.202 198 C CA -0.731 58.378 59.018 0.152 0.000 1.398 198 C CB -0.056 27.730 27.740 0.077 0.000 2.047 198 C HN 0.826 nan 8.230 nan 0.000 0.465 199 W N 5.643 126.974 121.300 0.052 0.000 2.316 199 W HA 0.572 5.232 4.660 -0.001 0.000 0.308 199 W C 0.181 176.721 176.519 0.035 0.000 1.106 199 W CA -0.269 57.105 57.345 0.047 0.000 1.262 199 W CB 1.226 30.711 29.460 0.041 0.000 1.233 199 W HN 0.597 nan 8.180 nan 0.000 0.447 200 V N 0.000 120.019 119.914 0.175 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 200 V CA 0.000 62.371 62.300 0.119 0.000 1.235 200 V CB 0.000 31.855 31.823 0.054 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556