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 2ov9_1_A DATA FIRST_RESID 7 DATA SEQUENCE PTFENSPSGT VLTSPPDGSA VDRATDAARR VVDALLRTDR GNANLERVAE DATA SEQUENCE ELNSIAGHLE EHAPAVAERL IDXWNGEGVT RHDPVTGPEN ALAPPVVLEG DATA SEQUENCE LSDGSVRGTV TLTIPYQGPP GHVHGGVSAL LLDHVLGVAN AWGGKAGXTA DATA SEQUENCE QLSTRYHRPT PLFEPLTLTG KLXSVDGRKI TTAGDIRTAD GQVCVSVEGL DATA SEQUENCE FVD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.412 177.300 0.187 0.000 1.155 7 P CA 0.000 63.219 63.100 0.199 0.000 0.800 7 P CB 0.000 31.915 31.700 0.359 0.000 0.726 8 T N -1.991 112.452 114.554 -0.184 0.000 2.906 8 T HA 0.530 4.881 4.350 0.001 0.000 0.295 8 T C 0.829 174.750 174.700 -1.298 0.000 1.061 8 T CA -0.847 60.848 62.100 -0.675 0.000 1.000 8 T CB 0.894 69.518 68.868 -0.406 0.000 1.103 8 T HN 0.345 nan 8.240 nan 0.000 0.486 9 F N 0.838 119.563 119.950 -2.042 0.000 2.373 9 F HA 0.046 4.574 4.527 0.001 0.000 0.300 9 F C 1.731 177.218 175.800 -0.522 0.000 1.080 9 F CA 0.813 58.053 58.000 -1.268 0.000 1.417 9 F CB -0.955 37.545 39.000 -0.834 0.000 1.070 9 F HN 0.561 nan 8.300 nan 0.000 0.546 10 E N 1.603 121.111 120.200 -1.153 0.000 2.046 10 E HA -0.166 4.185 4.350 0.001 0.000 0.190 10 E C 1.391 177.743 176.600 -0.413 0.000 0.982 10 E CA 1.510 57.429 56.400 -0.801 0.000 0.800 10 E CB -0.631 28.638 29.700 -0.718 0.000 0.756 10 E HN 0.697 nan 8.360 nan 0.000 0.449 11 N N -0.319 118.172 118.700 -0.349 0.000 2.254 11 N HA 0.016 4.757 4.740 0.001 0.000 0.190 11 N C -0.043 175.415 175.510 -0.086 0.000 1.107 11 N CA -0.067 52.874 53.050 -0.182 0.000 0.869 11 N CB 0.688 39.087 38.487 -0.147 0.000 0.983 11 N HN -0.203 nan 8.380 nan 0.000 0.487 12 S N 0.835 116.494 115.700 -0.069 0.000 2.542 12 S HA 0.569 5.039 4.470 0.001 0.000 0.293 12 S C -2.755 171.982 174.600 0.228 0.000 1.089 12 S CA -1.155 57.126 58.200 0.135 0.000 0.961 12 S CB 2.240 65.651 63.200 0.351 0.000 1.062 12 S HN 0.098 nan 8.310 nan 0.000 0.483 13 P HA 0.156 nan 4.420 nan 0.000 0.274 13 P C -0.313 177.137 177.300 0.249 0.000 1.246 13 P CA -0.330 62.877 63.100 0.179 0.000 0.795 13 P CB 0.472 32.234 31.700 0.103 0.000 1.006 14 S N -0.039 115.777 115.700 0.193 0.000 2.537 14 S HA 0.353 4.823 4.470 0.001 0.000 0.286 14 S C 1.358 175.992 174.600 0.056 0.000 1.299 14 S CA 1.073 59.364 58.200 0.152 0.000 1.067 14 S CB -1.344 61.924 63.200 0.112 0.000 0.864 14 S HN 0.897 nan 8.310 nan 0.000 0.494 15 G N 3.205 111.993 108.800 -0.021 0.000 2.176 15 G HA2 -0.218 3.742 3.960 0.001 0.000 0.232 15 G HA3 -0.218 3.742 3.960 0.001 0.000 0.232 15 G C 0.203 175.046 174.900 -0.096 0.000 0.986 15 G CA 0.065 45.128 45.100 -0.062 0.000 0.643 15 G HN 0.908 nan 8.290 nan 0.000 0.522 16 T N 1.979 116.464 114.554 -0.114 0.000 2.792 16 T HA 0.367 4.717 4.350 0.001 0.000 0.286 16 T C 0.912 175.479 174.700 -0.222 0.000 0.970 16 T CA 0.255 62.280 62.100 -0.126 0.000 1.187 16 T CB 1.506 70.334 68.868 -0.068 0.000 0.915 16 T HN 0.485 nan 8.240 nan 0.000 0.529 17 V N 6.270 126.102 119.914 -0.136 0.000 2.572 17 V HA 0.090 4.210 4.120 0.001 0.000 0.291 17 V C 1.323 177.335 176.094 -0.136 0.000 1.039 17 V CA 0.184 62.401 62.300 -0.137 0.000 1.055 17 V CB 0.716 32.490 31.823 -0.082 0.000 0.969 17 V HN 0.843 nan 8.190 nan 0.000 0.482 18 L N 3.337 124.461 121.223 -0.165 0.000 2.425 18 L HA 0.113 4.453 4.340 0.001 0.000 0.215 18 L C 1.510 178.334 176.870 -0.076 0.000 1.065 18 L CA 0.475 55.233 54.840 -0.136 0.000 0.842 18 L CB 0.067 42.002 42.059 -0.207 0.000 1.033 18 L HN 0.858 nan 8.230 nan 0.000 0.474 19 T N -3.064 111.448 114.554 -0.071 0.000 2.852 19 T HA 0.289 4.640 4.350 0.001 0.000 0.281 19 T C 0.303 174.984 174.700 -0.032 0.000 0.993 19 T CA -0.528 61.547 62.100 -0.041 0.000 0.933 19 T CB 1.460 70.307 68.868 -0.036 0.000 1.187 19 T HN -0.081 nan 8.240 nan 0.000 0.559 20 S N 3.103 118.791 115.700 -0.021 0.000 2.505 20 S HA 0.397 4.868 4.470 0.001 0.000 0.280 20 S C -2.376 172.215 174.600 -0.014 0.000 1.197 20 S CA -0.983 57.209 58.200 -0.013 0.000 1.138 20 S CB 0.390 63.589 63.200 -0.001 0.000 1.010 20 S HN 0.621 nan 8.310 nan 0.000 0.480 21 P HA 0.270 nan 4.420 nan 0.000 0.272 21 P C -2.736 174.559 177.300 -0.008 0.000 1.223 21 P CA -1.411 61.678 63.100 -0.017 0.000 0.784 21 P CB -0.565 31.122 31.700 -0.021 0.000 0.923 22 P HA 0.103 nan 4.420 nan 0.000 0.267 22 P C -0.361 176.939 177.300 -0.000 0.000 1.201 22 P CA 0.655 63.756 63.100 0.000 0.000 0.775 22 P CB 0.291 31.992 31.700 0.002 0.000 0.854 23 D N -0.329 120.073 120.400 0.003 0.000 2.525 23 D HA 0.369 5.010 4.640 0.001 0.000 0.249 23 D C 1.397 177.698 176.300 0.003 0.000 1.072 23 D CA -0.492 53.510 54.000 0.002 0.000 1.067 23 D CB 0.441 41.243 40.800 0.004 0.000 1.282 23 D HN 0.332 nan 8.370 nan 0.000 0.587 24 G N -0.876 107.925 108.800 0.002 0.000 2.920 24 G HA2 0.090 4.051 3.960 0.001 0.000 0.208 24 G HA3 0.090 4.051 3.960 0.001 0.000 0.208 24 G C 0.530 175.431 174.900 0.002 0.000 1.159 24 G CA 0.365 45.466 45.100 0.001 0.000 0.784 24 G HN 0.328 nan 8.290 nan 0.000 0.535 25 S N -1.487 114.215 115.700 0.004 0.000 2.745 25 S HA 0.767 5.237 4.470 0.001 0.000 0.292 25 S C 0.960 175.564 174.600 0.006 0.000 1.133 25 S CA 0.139 58.341 58.200 0.005 0.000 0.998 25 S CB 2.068 65.272 63.200 0.007 0.000 1.087 25 S HN 0.307 nan 8.310 nan 0.000 0.551 26 A N 0.188 123.012 122.820 0.007 0.000 1.970 26 A HA 0.330 4.651 4.320 0.001 0.000 0.204 26 A C 2.000 179.589 177.584 0.007 0.000 1.325 26 A CA 0.682 52.721 52.037 0.004 0.000 0.767 26 A CB -1.111 17.891 19.000 0.003 0.000 0.949 26 A HN 0.920 nan 8.150 nan 0.000 0.481 27 V N 0.939 120.861 119.914 0.013 0.000 2.407 27 V HA -0.217 3.904 4.120 0.001 0.000 0.248 27 V C 1.817 177.921 176.094 0.018 0.000 1.055 27 V CA 2.813 65.124 62.300 0.019 0.000 1.049 27 V CB -0.591 31.247 31.823 0.025 0.000 0.662 27 V HN 0.537 nan 8.190 nan 0.000 0.455 28 D N -0.627 119.781 120.400 0.015 0.000 2.149 28 D HA -0.071 4.570 4.640 0.001 0.000 0.201 28 D C 2.403 178.710 176.300 0.011 0.000 0.972 28 D CA 0.733 54.741 54.000 0.014 0.000 0.835 28 D CB -0.239 40.567 40.800 0.011 0.000 0.966 28 D HN 0.312 nan 8.370 nan 0.000 0.476 29 R N 0.665 121.170 120.500 0.008 0.000 2.092 29 R HA 0.074 4.415 4.340 0.001 0.000 0.231 29 R C 2.114 178.417 176.300 0.005 0.000 1.119 29 R CA 0.943 57.046 56.100 0.005 0.000 0.970 29 R CB -0.737 29.563 30.300 0.001 0.000 0.864 29 R HN 0.137 nan 8.270 nan 0.000 0.440 30 A N 0.447 123.271 122.820 0.006 0.000 1.933 30 A HA -0.129 4.192 4.320 0.001 0.000 0.218 30 A C 2.205 179.796 177.584 0.012 0.000 1.175 30 A CA 1.974 54.014 52.037 0.006 0.000 0.628 30 A CB -0.676 18.328 19.000 0.007 0.000 0.814 30 A HN 0.294 nan 8.150 nan 0.000 0.444 31 T N -0.359 114.205 114.554 0.017 0.000 2.777 31 T HA -0.119 4.232 4.350 0.001 0.000 0.266 31 T C 1.687 176.400 174.700 0.021 0.000 1.040 31 T CA 1.540 63.652 62.100 0.021 0.000 1.141 31 T CB -0.403 68.480 68.868 0.025 0.000 0.868 31 T HN 0.666 nan 8.240 nan 0.000 0.444 32 D N 1.428 121.839 120.400 0.019 0.000 2.123 32 D HA -0.086 4.554 4.640 0.001 0.000 0.196 32 D C 2.174 178.485 176.300 0.019 0.000 0.992 32 D CA 1.316 55.328 54.000 0.020 0.000 0.833 32 D CB -0.288 40.521 40.800 0.015 0.000 0.954 32 D HN 0.355 nan 8.370 nan 0.000 0.455 33 A N 0.227 123.054 122.820 0.013 0.000 1.930 33 A HA 0.129 4.449 4.320 0.001 0.000 0.217 33 A C 2.362 179.953 177.584 0.011 0.000 1.175 33 A CA 1.871 53.914 52.037 0.009 0.000 0.627 33 A CB -0.939 18.062 19.000 0.003 0.000 0.815 33 A HN 0.325 nan 8.150 nan 0.000 0.443 34 A N -0.086 122.742 122.820 0.013 0.000 1.933 34 A HA -0.161 4.160 4.320 0.001 0.000 0.218 34 A C 2.227 179.821 177.584 0.016 0.000 1.175 34 A CA 1.474 53.520 52.037 0.014 0.000 0.628 34 A CB -0.460 18.549 19.000 0.016 0.000 0.814 34 A HN 0.537 nan 8.150 nan 0.000 0.444 35 R N -1.056 119.458 120.500 0.024 0.000 2.096 35 R HA -0.119 4.222 4.340 0.001 0.000 0.235 35 R C 2.509 178.828 176.300 0.031 0.000 1.127 35 R CA 1.513 57.633 56.100 0.034 0.000 0.968 35 R CB -0.285 30.045 30.300 0.051 0.000 0.861 35 R HN 0.562 nan 8.270 nan 0.000 0.440 36 R N 0.606 121.122 120.500 0.027 0.000 2.081 36 R HA -0.109 4.232 4.340 0.001 0.000 0.235 36 R C 2.092 178.402 176.300 0.017 0.000 1.131 36 R CA 1.326 57.440 56.100 0.024 0.000 0.960 36 R CB -0.109 30.202 30.300 0.018 0.000 0.856 36 R HN 0.046 nan 8.270 nan 0.000 0.436 37 V N 0.331 120.251 119.914 0.011 0.000 2.295 37 V HA -0.241 3.880 4.120 0.001 0.000 0.246 37 V C 2.423 178.518 176.094 0.003 0.000 1.049 37 V CA 1.717 64.020 62.300 0.006 0.000 1.024 37 V CB -0.368 31.457 31.823 0.004 0.000 0.648 37 V HN 0.183 nan 8.190 nan 0.000 0.447 38 V N 0.451 120.364 119.914 -0.001 0.000 2.282 38 V HA -0.355 3.766 4.120 0.001 0.000 0.249 38 V C 2.433 178.520 176.094 -0.013 0.000 1.057 38 V CA 2.558 64.849 62.300 -0.014 0.000 1.032 38 V CB -0.698 31.109 31.823 -0.027 0.000 0.645 38 V HN 0.688 nan 8.190 nan 0.000 0.447 39 D N -0.157 120.246 120.400 0.005 0.000 2.117 39 D HA -0.145 4.496 4.640 0.001 0.000 0.198 39 D C 2.177 178.489 176.300 0.020 0.000 0.982 39 D CA 1.588 55.601 54.000 0.022 0.000 0.828 39 D CB 0.175 41.006 40.800 0.051 0.000 0.967 39 D HN 0.416 nan 8.370 nan 0.000 0.464 40 A N 0.980 123.809 122.820 0.014 0.000 1.902 40 A HA -0.104 4.217 4.320 0.001 0.000 0.217 40 A C 2.561 180.148 177.584 0.006 0.000 1.181 40 A CA 0.733 52.776 52.037 0.010 0.000 0.623 40 A CB -0.824 18.180 19.000 0.007 0.000 0.818 40 A HN 0.330 nan 8.150 nan 0.000 0.443 41 L N -0.816 120.408 121.223 0.002 0.000 2.129 41 L HA -0.192 4.149 4.340 0.001 0.000 0.212 41 L C 2.276 179.146 176.870 0.001 0.000 1.087 41 L CA 0.998 55.838 54.840 -0.001 0.000 0.757 41 L CB -0.384 41.672 42.059 -0.005 0.000 0.896 41 L HN 0.381 nan 8.230 nan 0.000 0.434 42 L N -1.132 120.093 121.223 0.003 0.000 2.395 42 L HA -0.066 4.275 4.340 0.001 0.000 0.218 42 L C 2.283 179.162 176.870 0.016 0.000 1.130 42 L CA 0.673 55.518 54.840 0.009 0.000 0.826 42 L CB -0.155 41.910 42.059 0.011 0.000 0.941 42 L HN 0.166 nan 8.230 nan 0.000 0.451 43 R N -1.923 118.585 120.500 0.014 0.000 2.335 43 R HA 0.131 4.472 4.340 0.001 0.000 0.210 43 R C 0.841 177.144 176.300 0.005 0.000 0.892 43 R CA -0.025 56.082 56.100 0.012 0.000 1.048 43 R CB 0.529 30.835 30.300 0.010 0.000 1.067 43 R HN 0.058 nan 8.270 nan 0.000 0.524 44 T N 0.564 115.120 114.554 0.004 0.000 2.816 44 T HA 0.003 4.354 4.350 0.001 0.000 0.282 44 T C -0.449 174.252 174.700 0.001 0.000 0.993 44 T CA -0.456 61.645 62.100 0.001 0.000 0.994 44 T CB 1.015 69.883 68.868 0.001 0.000 1.025 44 T HN -0.054 nan 8.240 nan 0.000 0.529 45 D N 1.284 121.684 120.400 -0.000 0.000 2.346 45 D HA 0.091 4.732 4.640 0.001 0.000 0.260 45 D C 1.264 177.565 176.300 0.000 0.000 1.252 45 D CA 0.132 54.132 54.000 -0.000 0.000 0.895 45 D CB 0.515 41.314 40.800 -0.001 0.000 1.097 45 D HN 0.443 nan 8.370 nan 0.000 0.489 46 R N 2.416 122.917 120.500 0.001 0.000 2.193 46 R HA -0.025 4.316 4.340 0.001 0.000 0.229 46 R C 1.852 178.153 176.300 0.001 0.000 1.110 46 R CA 1.039 57.140 56.100 0.001 0.000 0.988 46 R CB 0.101 30.402 30.300 0.002 0.000 0.871 46 R HN 0.448 nan 8.270 nan 0.000 0.458 47 G N 0.789 109.590 108.800 0.000 0.000 2.985 47 G HA2 -0.150 3.811 3.960 0.001 0.000 0.209 47 G HA3 -0.150 3.811 3.960 0.001 0.000 0.209 47 G C 0.270 175.170 174.900 -0.000 0.000 1.165 47 G CA -0.434 44.666 45.100 0.000 0.000 0.776 47 G HN 0.150 nan 8.290 nan 0.000 0.541 48 N N 1.305 120.005 118.700 -0.000 0.000 2.434 48 N HA 0.262 5.003 4.740 0.001 0.000 0.268 48 N C 1.498 177.008 175.510 -0.000 0.000 1.256 48 N CA 0.415 53.465 53.050 -0.001 0.000 0.914 48 N CB 1.257 39.744 38.487 -0.001 0.000 1.088 48 N HN 0.026 nan 8.380 nan 0.000 0.478 49 A N 4.366 127.186 122.820 -0.001 0.000 2.019 49 A HA -0.189 4.131 4.320 0.001 0.000 0.219 49 A C 1.702 179.285 177.584 -0.000 0.000 1.164 49 A CA 1.478 53.515 52.037 -0.000 0.000 0.644 49 A CB -0.574 18.426 19.000 -0.000 0.000 0.805 49 A HN 0.868 nan 8.150 nan 0.000 0.449 50 N N 0.019 118.719 118.700 -0.001 0.000 2.443 50 N HA -0.050 4.691 4.740 0.001 0.000 0.184 50 N C 1.274 176.783 175.510 -0.000 0.000 1.037 50 N CA 0.778 53.828 53.050 -0.001 0.000 0.896 50 N CB -0.405 38.081 38.487 -0.001 0.000 0.959 50 N HN 0.509 nan 8.380 nan 0.000 0.442 51 L N 0.678 121.901 121.223 -0.000 0.000 2.187 51 L HA -0.189 4.151 4.340 0.001 0.000 0.213 51 L C 2.433 179.303 176.870 0.001 0.000 1.100 51 L CA 1.045 55.885 54.840 0.000 0.000 0.765 51 L CB -0.351 41.708 42.059 0.000 0.000 0.904 51 L HN 0.361 nan 8.230 nan 0.000 0.437 52 E N 0.619 120.820 120.200 0.001 0.000 2.038 52 E HA -0.309 4.041 4.350 0.001 0.000 0.195 52 E C 2.294 178.895 176.600 0.002 0.000 1.000 52 E CA 1.518 57.919 56.400 0.001 0.000 0.803 52 E CB 0.073 29.773 29.700 0.001 0.000 0.750 52 E HN 0.216 nan 8.360 nan 0.000 0.448 53 R N 0.304 120.804 120.500 0.001 0.000 2.090 53 R HA -0.067 4.274 4.340 0.001 0.000 0.228 53 R C 2.213 178.514 176.300 0.001 0.000 1.110 53 R CA 1.348 57.449 56.100 0.001 0.000 0.973 53 R CB -0.697 29.604 30.300 0.000 0.000 0.869 53 R HN 0.121 nan 8.270 nan 0.000 0.440 54 V N 1.080 120.994 119.914 0.000 0.000 2.282 54 V HA -0.276 3.845 4.120 0.001 0.000 0.249 54 V C 2.376 178.471 176.094 0.002 0.000 1.057 54 V CA 2.112 64.412 62.300 0.000 0.000 1.032 54 V CB -1.058 30.765 31.823 -0.000 0.000 0.645 54 V HN 0.562 nan 8.190 nan 0.000 0.447 55 A N -0.642 122.179 122.820 0.002 0.000 1.902 55 A HA -0.246 4.074 4.320 0.001 0.000 0.217 55 A C 2.170 179.757 177.584 0.006 0.000 1.181 55 A CA 1.865 53.904 52.037 0.004 0.000 0.623 55 A CB -0.494 18.509 19.000 0.004 0.000 0.818 55 A HN 0.630 nan 8.150 nan 0.000 0.443 56 E N -0.237 119.966 120.200 0.006 0.000 2.085 56 E HA -0.222 4.129 4.350 0.001 0.000 0.194 56 E C 2.024 178.629 176.600 0.009 0.000 0.994 56 E CA 1.506 57.911 56.400 0.008 0.000 0.801 56 E CB -0.181 29.523 29.700 0.006 0.000 0.743 56 E HN 0.750 nan 8.360 nan 0.000 0.453 57 E N 0.577 120.781 120.200 0.005 0.000 2.047 57 E HA -0.170 4.181 4.350 0.001 0.000 0.191 57 E C 2.254 178.858 176.600 0.007 0.000 0.987 57 E CA 0.766 57.168 56.400 0.003 0.000 0.799 57 E CB -0.090 29.609 29.700 -0.002 0.000 0.752 57 E HN 0.222 nan 8.360 nan 0.000 0.449 58 L N 0.975 122.203 121.223 0.007 0.000 2.046 58 L HA -0.216 4.125 4.340 0.001 0.000 0.208 58 L C 2.046 178.927 176.870 0.018 0.000 1.077 58 L CA 1.285 56.131 54.840 0.010 0.000 0.747 58 L CB -0.460 41.603 42.059 0.008 0.000 0.896 58 L HN 0.150 nan 8.230 nan 0.000 0.432 59 N N -1.033 117.678 118.700 0.018 0.000 2.166 59 N HA -0.209 4.532 4.740 0.001 0.000 0.186 59 N C 2.047 177.577 175.510 0.034 0.000 1.019 59 N CA 1.334 54.398 53.050 0.023 0.000 0.856 59 N CB -0.057 38.441 38.487 0.018 0.000 0.993 59 N HN 0.172 nan 8.380 nan 0.000 0.426 60 S N 0.649 116.368 115.700 0.032 0.000 2.356 60 S HA -0.042 4.428 4.470 0.001 0.000 0.223 60 S C 1.860 176.500 174.600 0.066 0.000 1.032 60 S CA 0.796 59.022 58.200 0.044 0.000 1.005 60 S CB -0.266 62.951 63.200 0.029 0.000 0.867 60 S HN 0.222 nan 8.310 nan 0.000 0.449 61 I N 1.731 122.328 120.570 0.044 0.000 2.208 61 I HA -0.185 3.986 4.170 0.001 0.000 0.245 61 I C 2.856 179.030 176.117 0.095 0.000 1.097 61 I CA 1.222 62.553 61.300 0.052 0.000 1.363 61 I CB -0.555 37.453 38.000 0.015 0.000 1.051 61 I HN 0.412 nan 8.210 nan 0.000 0.413 62 A N 0.886 123.747 122.820 0.068 0.000 1.902 62 A HA -0.126 4.195 4.320 0.001 0.000 0.217 62 A C 2.459 180.090 177.584 0.080 0.000 1.181 62 A CA 1.872 53.949 52.037 0.066 0.000 0.623 62 A CB -1.491 17.534 19.000 0.042 0.000 0.818 62 A HN 0.461 nan 8.150 nan 0.000 0.443 63 G N -1.189 107.658 108.800 0.079 0.000 2.476 63 G HA2 -0.358 3.602 3.960 0.001 0.000 0.218 63 G HA3 -0.358 3.602 3.960 0.001 0.000 0.218 63 G C 1.634 176.602 174.900 0.113 0.000 1.164 63 G CA 1.317 46.463 45.100 0.077 0.000 0.768 63 G HN 0.726 nan 8.290 nan 0.000 0.560 64 H N 0.841 119.956 119.070 0.075 0.000 2.290 64 H HA -0.014 4.543 4.556 0.001 0.000 0.298 64 H C 2.689 178.133 175.328 0.192 0.000 1.087 64 H CA 1.650 57.782 56.048 0.140 0.000 1.291 64 H CB -0.269 29.530 29.762 0.062 0.000 1.369 64 H HN 0.295 nan 8.280 nan 0.000 0.492 65 L N 0.531 121.883 121.223 0.215 0.000 2.042 65 L HA -0.191 4.149 4.340 0.001 0.000 0.210 65 L C 2.682 179.597 176.870 0.075 0.000 1.076 65 L CA 1.575 56.500 54.840 0.142 0.000 0.749 65 L CB -0.446 41.685 42.059 0.121 0.000 0.893 65 L HN 0.344 nan 8.230 nan 0.000 0.432 66 E N -0.223 120.010 120.200 0.054 0.000 2.077 66 E HA -0.244 4.106 4.350 0.001 0.000 0.193 66 E C 2.113 178.702 176.600 -0.019 0.000 0.989 66 E CA 1.040 57.452 56.400 0.020 0.000 0.800 66 E CB -0.025 29.686 29.700 0.018 0.000 0.746 66 E HN 0.407 nan 8.360 nan 0.000 0.452 67 E N 0.073 120.245 120.200 -0.047 0.000 2.358 67 E HA -0.098 4.253 4.350 0.001 0.000 0.195 67 E C 0.049 176.461 176.600 -0.314 0.000 1.010 67 E CA 0.456 56.760 56.400 -0.161 0.000 0.856 67 E CB 0.188 29.777 29.700 -0.185 0.000 0.795 67 E HN 0.316 nan 8.360 nan 0.000 0.504 68 H N -0.553 118.414 119.070 -0.172 0.000 2.483 68 H HA 0.411 4.967 4.556 0.001 0.000 0.224 68 H C -0.776 174.512 175.328 -0.067 0.000 1.690 68 H CA -0.092 55.869 56.048 -0.145 0.000 1.217 68 H CB 0.822 30.452 29.762 -0.220 0.000 1.619 68 H HN 0.038 nan 8.280 nan 0.000 0.528 69 A N 1.864 124.679 122.820 -0.009 0.000 2.386 69 A HA 0.592 4.913 4.320 0.001 0.000 0.311 69 A C -2.080 175.499 177.584 -0.008 0.000 1.068 69 A CA -1.567 50.474 52.037 0.006 0.000 0.743 69 A CB 0.961 19.960 19.000 -0.000 0.000 1.258 69 A HN 0.284 nan 8.150 nan 0.000 0.429 70 P HA 0.344 nan 4.420 nan 0.000 0.272 70 P C 0.965 178.260 177.300 -0.008 0.000 1.240 70 P CA 0.280 63.379 63.100 -0.001 0.000 0.791 70 P CB 0.892 32.596 31.700 0.007 0.000 0.978 71 A N 1.880 124.694 122.820 -0.010 0.000 1.851 71 A HA -0.094 4.227 4.320 0.001 0.000 0.216 71 A C 1.152 178.732 177.584 -0.007 0.000 1.195 71 A CA 1.678 53.708 52.037 -0.011 0.000 0.622 71 A CB -1.046 17.948 19.000 -0.010 0.000 0.831 71 A HN 0.481 nan 8.150 nan 0.000 0.444 72 V N -0.294 119.618 119.914 -0.003 0.000 2.509 72 V HA 0.607 4.727 4.120 0.001 0.000 0.284 72 V C 0.486 176.580 176.094 0.001 0.000 1.047 72 V CA -0.672 61.627 62.300 -0.001 0.000 0.952 72 V CB 0.781 32.604 31.823 0.000 0.000 0.988 72 V HN 0.766 nan 8.190 nan 0.000 0.469 73 A N 5.097 127.916 122.820 -0.001 0.000 2.425 73 A HA 0.384 4.705 4.320 0.001 0.000 0.242 73 A C 0.275 177.860 177.584 0.002 0.000 1.077 73 A CA -0.270 51.767 52.037 0.000 0.000 0.781 73 A CB -0.015 18.982 19.000 -0.005 0.000 1.020 73 A HN 0.942 nan 8.150 nan 0.000 0.494 74 E N 0.768 120.971 120.200 0.006 0.000 2.392 74 E HA 0.127 4.477 4.350 0.001 0.000 0.264 74 E C 0.474 177.077 176.600 0.005 0.000 1.024 74 E CA -0.198 56.209 56.400 0.011 0.000 0.903 74 E CB 0.560 30.273 29.700 0.022 0.000 0.963 74 E HN 0.559 nan 8.360 nan 0.000 0.432 75 R N 2.996 123.503 120.500 0.012 0.000 2.623 75 R HA 0.075 4.416 4.340 0.001 0.000 0.271 75 R C -0.778 175.533 176.300 0.018 0.000 1.043 75 R CA 0.007 56.114 56.100 0.012 0.000 1.083 75 R CB 0.264 30.576 30.300 0.020 0.000 0.974 75 R HN 0.440 nan 8.270 nan 0.000 0.436 76 L N 4.613 125.839 121.223 0.004 0.000 2.331 76 L HA 0.435 4.776 4.340 0.001 0.000 0.275 76 L C 0.114 177.043 176.870 0.098 0.000 1.022 76 L CA -1.021 53.826 54.840 0.013 0.000 0.812 76 L CB 1.696 43.646 42.059 -0.181 0.000 1.257 76 L HN 0.466 nan 8.230 nan 0.000 0.435 77 I N 1.484 122.172 120.570 0.197 0.000 2.337 77 I HA 0.148 4.319 4.170 0.001 0.000 0.291 77 I C 0.020 176.272 176.117 0.224 0.000 1.046 77 I CA 0.043 61.440 61.300 0.163 0.000 1.324 77 I CB 0.835 38.904 38.000 0.115 0.000 1.409 77 I HN 0.614 nan 8.210 nan 0.000 0.494 81 N N 0.755 119.575 118.700 0.200 0.000 2.275 81 N HA 0.299 5.040 4.740 0.001 0.000 0.236 81 N C 1.292 176.838 175.510 0.061 0.000 1.154 81 N CA 0.738 53.864 53.050 0.128 0.000 0.866 81 N CB 0.286 38.851 38.487 0.131 0.000 1.093 81 N HN 0.117 nan 8.380 nan 0.000 0.515 82 G N 1.399 110.209 108.800 0.017 0.000 2.176 82 G HA2 -0.256 3.705 3.960 0.001 0.000 0.252 82 G HA3 -0.256 3.705 3.960 0.001 0.000 0.252 82 G C 0.353 175.248 174.900 -0.009 0.000 1.024 82 G CA 0.212 45.304 45.100 -0.013 0.000 0.755 82 G HN 0.557 nan 8.290 nan 0.000 0.507 83 E N -0.454 119.743 120.200 -0.004 0.000 2.479 83 E HA 0.424 4.775 4.350 0.001 0.000 0.193 83 E C 1.469 178.064 176.600 -0.008 0.000 1.049 83 E CA 0.478 56.882 56.400 0.007 0.000 0.870 83 E CB 0.378 30.100 29.700 0.037 0.000 0.944 83 E HN 1.472 nan 8.360 nan 0.000 0.492 84 G N 0.263 109.037 108.800 -0.042 0.000 2.384 84 G HA2 -0.181 3.780 3.960 0.001 0.000 0.668 84 G HA3 -0.181 3.780 3.960 0.001 0.000 0.668 84 G C -0.733 174.110 174.900 -0.094 0.000 1.280 84 G CA -0.811 44.262 45.100 -0.046 0.000 0.992 84 G HN -0.003 nan 8.290 nan 0.000 0.512 85 V N 1.632 121.498 119.914 -0.079 0.000 2.555 85 V HA 0.490 4.611 4.120 0.001 0.000 0.286 85 V C 1.571 177.618 176.094 -0.078 0.000 1.044 85 V CA 0.423 62.653 62.300 -0.117 0.000 1.026 85 V CB 0.938 32.714 31.823 -0.078 0.000 0.981 85 V HN 1.426 nan 8.190 nan 0.000 0.480 86 T N 3.046 117.531 114.554 -0.114 0.000 2.903 86 T HA 0.222 4.573 4.350 0.001 0.000 0.314 86 T C 0.661 175.322 174.700 -0.066 0.000 1.078 86 T CA -0.257 61.789 62.100 -0.090 0.000 1.114 86 T CB 0.613 69.349 68.868 -0.221 0.000 0.987 86 T HN 0.689 nan 8.240 nan 0.000 0.548 87 R N 0.073 120.556 120.500 -0.028 0.000 2.476 87 R HA 0.133 4.473 4.340 0.001 0.000 0.276 87 R C 1.318 177.627 176.300 0.015 0.000 0.941 87 R CA -0.171 55.930 56.100 0.001 0.000 1.088 87 R CB 0.134 30.467 30.300 0.054 0.000 1.216 87 R HN 0.887 nan 8.270 nan 0.000 0.533 88 H N -0.552 118.555 119.070 0.062 0.000 2.755 88 H HA 0.118 4.674 4.556 0.001 0.000 0.273 88 H C -0.274 175.086 175.328 0.053 0.000 1.055 88 H CA -0.435 55.648 56.048 0.057 0.000 1.191 88 H CB 0.330 30.134 29.762 0.072 0.000 1.536 88 H HN 0.081 nan 8.280 nan 0.000 0.529 89 D N 2.852 123.088 120.400 -0.273 0.000 2.344 89 D HA 0.043 4.684 4.640 0.001 0.000 0.244 89 D C -1.888 174.350 176.300 -0.105 0.000 1.134 89 D CA -1.693 52.209 54.000 -0.163 0.000 0.930 89 D CB 2.101 42.736 40.800 -0.275 0.000 1.175 89 D HN 0.073 nan 8.370 nan 0.000 0.437 90 P HA 0.023 nan 4.420 nan 0.000 0.256 90 P C 0.837 178.103 177.300 -0.056 0.000 1.335 90 P CA 0.030 63.119 63.100 -0.018 0.000 0.808 90 P CB 0.371 32.088 31.700 0.029 0.000 1.305 91 V N -0.363 119.433 119.914 -0.197 0.000 3.013 91 V HA 0.014 4.134 4.120 0.001 0.000 0.238 91 V C 2.278 178.261 176.094 -0.185 0.000 1.161 91 V CA 1.954 64.130 62.300 -0.207 0.000 1.170 91 V CB -0.495 31.149 31.823 -0.298 0.000 0.917 91 V HN 0.257 nan 8.190 nan 0.000 0.478 92 T N -2.141 112.267 114.554 -0.242 0.000 3.004 92 T HA 0.258 4.608 4.350 0.001 0.000 0.266 92 T C 1.113 175.764 174.700 -0.083 0.000 0.986 92 T CA 0.535 62.557 62.100 -0.129 0.000 0.902 92 T CB 0.219 69.035 68.868 -0.087 0.000 1.118 92 T HN 0.384 nan 8.240 nan 0.000 0.522 93 G N 3.722 112.470 108.800 -0.087 0.000 2.335 93 G HA2 0.416 4.377 3.960 0.001 0.000 0.268 93 G HA3 0.416 4.377 3.960 0.001 0.000 0.268 93 G C -1.056 173.841 174.900 -0.006 0.000 1.228 93 G CA -1.016 44.063 45.100 -0.036 0.000 0.968 93 G HN 0.146 nan 8.290 nan 0.000 0.459 94 P HA -0.075 nan 4.420 nan 0.000 0.220 94 P C 0.827 178.139 177.300 0.020 0.000 1.148 94 P CA 1.103 64.208 63.100 0.009 0.000 0.803 94 P CB 0.527 32.233 31.700 0.009 0.000 0.782 95 E N -1.231 118.987 120.200 0.030 0.000 2.463 95 E HA 0.053 4.404 4.350 0.001 0.000 0.193 95 E C 0.492 177.116 176.600 0.041 0.000 1.041 95 E CA -0.188 56.233 56.400 0.036 0.000 0.879 95 E CB -0.219 29.507 29.700 0.043 0.000 0.997 95 E HN 0.064 nan 8.360 nan 0.000 0.478 96 N N 0.717 119.441 118.700 0.039 0.000 2.485 96 N HA 0.164 4.904 4.740 0.001 0.000 0.243 96 N C 0.183 175.717 175.510 0.039 0.000 0.987 96 N CA -0.127 52.948 53.050 0.042 0.000 0.940 96 N CB 1.308 39.820 38.487 0.042 0.000 1.122 96 N HN 0.041 nan 8.380 nan 0.000 0.509 97 A N 3.596 126.439 122.820 0.038 0.000 2.172 97 A HA -0.053 4.268 4.320 0.001 0.000 0.216 97 A C 1.611 179.225 177.584 0.050 0.000 1.154 97 A CA 0.657 52.718 52.037 0.040 0.000 0.701 97 A CB -0.100 18.917 19.000 0.028 0.000 0.789 97 A HN 0.592 nan 8.150 nan 0.000 0.465 98 L N -0.785 120.468 121.223 0.050 0.000 2.313 98 L HA 0.162 4.503 4.340 0.001 0.000 0.214 98 L C 1.624 178.584 176.870 0.150 0.000 1.119 98 L CA 0.764 55.643 54.840 0.065 0.000 0.809 98 L CB -0.912 41.174 42.059 0.044 0.000 0.933 98 L HN 0.338 nan 8.230 nan 0.000 0.449 99 A N -0.409 122.472 122.820 0.101 0.000 2.401 99 A HA 0.378 4.699 4.320 0.001 0.000 0.259 99 A C -1.327 176.322 177.584 0.108 0.000 1.103 99 A CA -0.945 51.138 52.037 0.077 0.000 0.789 99 A CB -0.063 18.936 19.000 -0.000 0.000 1.035 99 A HN 0.074 nan 8.150 nan 0.000 0.491 100 P HA -0.106 nan 4.420 nan 0.000 0.216 100 P C -1.853 175.460 177.300 0.022 0.000 1.157 100 P CA 1.495 64.594 63.100 -0.003 0.000 0.880 100 P CB -1.028 30.553 31.700 -0.199 0.000 0.791 101 P HA 0.134 nan 4.420 nan 0.000 0.282 101 P C -0.689 176.577 177.300 -0.057 0.000 1.259 101 P CA -0.247 62.833 63.100 -0.033 0.000 0.826 101 P CB 1.121 32.807 31.700 -0.023 0.000 1.064 102 V N 1.608 121.479 119.914 -0.071 0.000 2.465 102 V HA 0.180 4.301 4.120 0.001 0.000 0.279 102 V C 0.472 176.535 176.094 -0.051 0.000 1.045 102 V CA -0.554 61.706 62.300 -0.066 0.000 0.938 102 V CB 1.467 33.251 31.823 -0.065 0.000 0.986 102 V HN 0.246 nan 8.190 nan 0.000 0.467 103 V N 6.764 126.648 119.914 -0.051 0.000 2.394 103 V HA 0.467 4.588 4.120 0.001 0.000 0.282 103 V C -0.104 175.950 176.094 -0.067 0.000 1.031 103 V CA -0.358 61.910 62.300 -0.053 0.000 0.881 103 V CB 1.377 33.170 31.823 -0.050 0.000 0.982 103 V HN 0.619 nan 8.190 nan 0.000 0.451 104 L N 5.379 126.554 121.223 -0.080 0.000 2.346 104 L HA 0.686 5.027 4.340 0.001 0.000 0.274 104 L C -0.066 176.699 176.870 -0.176 0.000 1.007 104 L CA -0.484 54.287 54.840 -0.116 0.000 0.818 104 L CB 2.010 44.007 42.059 -0.104 0.000 1.284 104 L HN 0.797 nan 8.230 nan 0.000 0.424 105 E N 1.233 121.300 120.200 -0.223 0.000 2.277 105 E HA 0.696 5.047 4.350 0.001 0.000 0.266 105 E C -0.588 175.699 176.600 -0.522 0.000 0.901 105 E CA -1.020 55.187 56.400 -0.321 0.000 0.782 105 E CB 2.102 31.667 29.700 -0.225 0.000 1.228 105 E HN 0.571 nan 8.360 nan 0.000 0.424 106 G N 2.174 110.430 108.800 -0.906 0.000 2.377 106 G HA2 0.518 4.479 3.960 0.001 0.000 0.299 106 G HA3 0.518 4.479 3.960 0.001 0.000 0.299 106 G C -0.581 173.946 174.900 -0.620 0.000 1.150 106 G CA -0.752 43.366 45.100 -1.638 0.000 0.847 106 G HN 0.404 nan 8.290 nan 0.000 0.501 107 L N 1.232 122.413 121.223 -0.071 0.000 2.333 107 L HA 0.296 4.637 4.340 0.001 0.000 0.269 107 L C 1.544 178.687 176.870 0.455 0.000 1.010 107 L CA -0.880 54.077 54.840 0.195 0.000 0.818 107 L CB 2.014 44.110 42.059 0.062 0.000 1.306 107 L HN 0.555 nan 8.230 nan 0.000 0.430 108 S N 0.539 116.423 115.700 0.307 0.000 2.387 108 S HA -0.194 4.277 4.470 0.001 0.000 0.230 108 S C 1.245 175.985 174.600 0.234 0.000 1.035 108 S CA 1.911 60.284 58.200 0.288 0.000 1.014 108 S CB -0.313 62.992 63.200 0.175 0.000 0.836 108 S HN 0.932 nan 8.310 nan 0.000 0.466 109 D N 0.263 120.729 120.400 0.111 0.000 2.378 109 D HA 0.104 4.744 4.640 0.001 0.000 0.227 109 D C 1.252 177.412 176.300 -0.232 0.000 1.012 109 D CA 0.911 54.904 54.000 -0.011 0.000 0.905 109 D CB -0.690 40.104 40.800 -0.010 0.000 0.895 109 D HN 0.473 nan 8.370 nan 0.000 0.532 110 G N 0.040 108.667 108.800 -0.288 0.000 2.195 110 G HA2 -0.287 3.674 3.960 0.001 0.000 0.246 110 G HA3 -0.287 3.674 3.960 0.001 0.000 0.246 110 G C 0.403 175.274 174.900 -0.049 0.000 0.984 110 G CA 0.433 45.109 45.100 -0.706 0.000 0.633 110 G HN 0.854 nan 8.290 nan 0.000 0.525 111 S N -0.551 115.169 115.700 0.034 0.000 2.603 111 S HA 0.754 5.225 4.470 0.001 0.000 0.268 111 S C 0.170 174.773 174.600 0.004 0.000 1.317 111 S CA 0.009 58.225 58.200 0.027 0.000 1.012 111 S CB 2.484 65.671 63.200 -0.022 0.000 0.926 111 S HN 1.101 nan 8.310 nan 0.000 0.539 112 V N 1.644 121.515 119.914 -0.071 0.000 2.815 112 V HA 0.800 4.921 4.120 0.001 0.000 0.314 112 V C 0.011 176.027 176.094 -0.129 0.000 1.064 112 V CA -0.937 61.249 62.300 -0.189 0.000 0.952 112 V CB 1.783 33.486 31.823 -0.201 0.000 1.020 112 V HN 1.078 nan 8.190 nan 0.000 0.439 113 R N 1.028 121.440 120.500 -0.147 0.000 2.594 113 R HA 0.697 5.038 4.340 0.001 0.000 0.265 113 R C -0.850 175.390 176.300 -0.100 0.000 1.070 113 R CA -0.113 55.926 56.100 -0.101 0.000 0.909 113 R CB 2.196 32.445 30.300 -0.085 0.000 1.243 113 R HN 1.042 nan 8.270 nan 0.000 0.455 114 G N 0.684 109.439 108.800 -0.074 0.000 2.692 114 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 114 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 114 G C -1.534 173.333 174.900 -0.054 0.000 1.423 114 G CA -0.512 44.548 45.100 -0.067 0.000 0.843 114 G HN 0.415 nan 8.290 nan 0.000 0.486 115 T N -0.087 114.436 114.554 -0.051 0.000 2.824 115 T HA 0.640 4.990 4.350 0.001 0.000 0.282 115 T C -1.068 173.604 174.700 -0.047 0.000 0.993 115 T CA -0.505 61.569 62.100 -0.044 0.000 0.967 115 T CB 1.701 70.548 68.868 -0.036 0.000 0.960 115 T HN 0.787 nan 8.240 nan 0.000 0.441 116 V N 3.070 122.952 119.914 -0.053 0.000 2.760 116 V HA 0.651 4.772 4.120 0.001 0.000 0.309 116 V C -0.813 175.243 176.094 -0.062 0.000 1.077 116 V CA -0.400 61.860 62.300 -0.066 0.000 0.910 116 V CB 2.498 34.262 31.823 -0.099 0.000 1.008 116 V HN 0.960 nan 8.190 nan 0.000 0.424 117 T N 7.876 122.400 114.554 -0.050 0.000 2.756 117 T HA 0.559 4.910 4.350 0.001 0.000 0.290 117 T C -0.289 174.376 174.700 -0.058 0.000 0.985 117 T CA -0.130 61.950 62.100 -0.033 0.000 0.955 117 T CB 0.687 69.563 68.868 0.015 0.000 0.930 117 T HN 0.496 nan 8.240 nan 0.000 0.451 118 L N 3.462 124.621 121.223 -0.107 0.000 2.379 118 L HA 0.608 4.948 4.340 0.001 0.000 0.269 118 L C 1.107 177.927 176.870 -0.083 0.000 1.084 118 L CA -0.688 54.061 54.840 -0.151 0.000 0.802 118 L CB 1.373 43.298 42.059 -0.223 0.000 1.175 118 L HN 0.710 nan 8.230 nan 0.000 0.448 119 T N -2.298 112.325 114.554 0.116 0.000 2.905 119 T HA 0.405 4.755 4.350 0.001 0.000 0.283 119 T C 1.166 175.975 174.700 0.182 0.000 1.031 119 T CA -0.763 61.457 62.100 0.200 0.000 1.002 119 T CB 1.166 70.201 68.868 0.279 0.000 1.200 119 T HN 0.548 nan 8.240 nan 0.000 0.560 120 I N -2.121 118.586 120.570 0.228 0.000 2.454 120 I HA 0.130 4.300 4.170 0.001 0.000 0.254 120 I C -1.137 175.001 176.117 0.034 0.000 1.156 120 I CA 0.267 61.657 61.300 0.151 0.000 1.433 120 I CB -1.940 36.186 38.000 0.210 0.000 1.082 120 I HN 0.355 nan 8.210 nan 0.000 0.432 121 P HA -0.128 nan 4.420 nan 0.000 0.225 121 P C 0.817 177.885 177.300 -0.387 0.000 1.148 121 P CA 1.485 64.420 63.100 -0.274 0.000 0.779 121 P CB -0.222 31.210 31.700 -0.447 0.000 0.780 122 Y N -1.261 119.040 120.300 0.001 0.000 2.461 122 Y HA 0.177 4.728 4.550 0.001 0.000 0.277 122 Y C 1.331 177.251 175.900 0.034 0.000 1.182 122 Y CA -0.366 57.737 58.100 0.005 0.000 1.276 122 Y CB -0.640 37.811 38.460 -0.014 0.000 1.087 122 Y HN -0.004 nan 8.280 nan 0.000 0.519 123 Q N 0.792 120.656 119.800 0.106 0.000 2.337 123 Q HA 0.297 4.638 4.340 0.001 0.000 0.270 123 Q C 0.685 176.770 176.000 0.142 0.000 1.002 123 Q CA 0.447 56.304 55.803 0.090 0.000 0.888 123 Q CB 0.950 29.721 28.738 0.055 0.000 1.222 123 Q HN 0.508 nan 8.270 nan 0.000 0.400 124 G N 3.837 112.698 108.800 0.101 0.000 2.694 124 G HA2 0.296 4.256 3.960 0.001 0.000 0.212 124 G HA3 0.296 4.256 3.960 0.001 0.000 0.212 124 G C -2.254 172.626 174.900 -0.032 0.000 2.030 124 G CA -0.411 44.674 45.100 -0.026 0.000 0.731 124 G HN 0.566 nan 8.290 nan 0.000 0.795 125 P HA 0.257 nan 4.420 nan 0.000 0.267 125 P C -2.494 174.863 177.300 0.095 0.000 1.200 125 P CA -0.780 62.316 63.100 -0.007 0.000 0.772 125 P CB 0.381 32.048 31.700 -0.055 0.000 0.855 126 P HA -0.045 nan 4.420 nan 0.000 0.261 126 P C 1.061 178.479 177.300 0.197 0.000 1.173 126 P CA 1.689 64.864 63.100 0.125 0.000 0.760 126 P CB -0.073 31.687 31.700 0.100 0.000 0.783 127 G N 1.387 110.247 108.800 0.100 0.000 2.189 127 G HA2 -0.248 3.713 3.960 0.001 0.000 0.267 127 G HA3 -0.248 3.713 3.960 0.001 0.000 0.267 127 G C -0.017 174.632 174.900 -0.419 0.000 0.975 127 G CA 0.218 45.283 45.100 -0.058 0.000 0.644 127 G HN 0.684 nan 8.290 nan 0.000 0.537 128 H N -1.941 117.100 119.070 -0.049 0.000 2.865 128 H HA 0.612 5.169 4.556 0.001 0.000 0.372 128 H C -0.092 175.208 175.328 -0.046 0.000 1.173 128 H CA -0.660 55.353 56.048 -0.058 0.000 1.147 128 H CB 1.921 31.667 29.762 -0.027 0.000 1.805 128 H HN 0.171 nan 8.280 nan 0.000 0.553 129 V N 2.352 122.326 119.914 0.101 0.000 2.555 129 V HA -0.034 4.086 4.120 0.001 0.000 0.286 129 V C 0.667 176.849 176.094 0.147 0.000 1.044 129 V CA -0.229 62.132 62.300 0.102 0.000 1.026 129 V CB 0.253 32.124 31.823 0.079 0.000 0.981 129 V HN 0.715 nan 8.190 nan 0.000 0.480 130 H N 3.598 122.714 119.070 0.077 0.000 3.034 130 H HA -0.016 4.540 4.556 0.001 0.000 0.324 130 H C 1.438 176.806 175.328 0.065 0.000 1.015 130 H CA 0.897 56.978 56.048 0.054 0.000 1.429 130 H CB 1.269 31.066 29.762 0.059 0.000 1.429 130 H HN 0.801 nan 8.280 nan 0.000 0.585 131 G N 3.622 112.477 108.800 0.093 0.000 2.475 131 G HA2 -0.286 3.674 3.960 0.001 0.000 0.220 131 G HA3 -0.286 3.674 3.960 0.001 0.000 0.220 131 G C 1.657 176.762 174.900 0.342 0.000 1.125 131 G CA 0.657 45.825 45.100 0.112 0.000 0.755 131 G HN 0.704 nan 8.290 nan 0.000 0.565 132 G N -0.001 109.092 108.800 0.489 0.000 2.421 132 G HA2 -0.028 3.933 3.960 0.001 0.000 0.217 132 G HA3 -0.028 3.933 3.960 0.001 0.000 0.217 132 G C 1.717 176.712 174.900 0.158 0.000 1.143 132 G CA 0.958 46.208 45.100 0.250 0.000 0.784 132 G HN 0.324 nan 8.290 nan 0.000 0.541 133 V N 1.184 121.202 119.914 0.172 0.000 2.307 133 V HA -0.185 3.936 4.120 0.001 0.000 0.245 133 V C 3.100 179.279 176.094 0.142 0.000 1.045 133 V CA 2.192 64.582 62.300 0.151 0.000 1.024 133 V CB -0.570 31.379 31.823 0.209 0.000 0.651 133 V HN 0.360 nan 8.190 nan 0.000 0.449 134 S N 0.333 116.143 115.700 0.183 0.000 2.372 134 S HA -0.288 4.183 4.470 0.001 0.000 0.227 134 S C 2.219 176.898 174.600 0.132 0.000 1.044 134 S CA 1.703 59.998 58.200 0.158 0.000 1.050 134 S CB -0.626 62.715 63.200 0.235 0.000 0.901 134 S HN 0.679 nan 8.310 nan 0.000 0.447 135 A N 1.357 124.285 122.820 0.179 0.000 1.883 135 A HA -0.095 4.226 4.320 0.001 0.000 0.217 135 A C 2.148 179.800 177.584 0.114 0.000 1.186 135 A CA 1.694 53.812 52.037 0.136 0.000 0.624 135 A CB -0.806 18.297 19.000 0.173 0.000 0.822 135 A HN 0.432 nan 8.150 nan 0.000 0.444 136 L N 0.026 121.317 121.223 0.114 0.000 1.989 136 L HA -0.159 4.182 4.340 0.001 0.000 0.211 136 L C 2.311 179.255 176.870 0.123 0.000 1.071 136 L CA 1.927 56.833 54.840 0.110 0.000 0.749 136 L CB -0.636 41.477 42.059 0.090 0.000 0.890 136 L HN 0.418 nan 8.230 nan 0.000 0.431 137 L N -1.177 120.100 121.223 0.091 0.000 2.012 137 L HA -0.258 4.083 4.340 0.001 0.000 0.210 137 L C 2.659 179.592 176.870 0.106 0.000 1.073 137 L CA 1.588 56.473 54.840 0.074 0.000 0.748 137 L CB -0.746 41.325 42.059 0.020 0.000 0.891 137 L HN 0.345 nan 8.230 nan 0.000 0.431 138 L N -0.170 121.107 121.223 0.090 0.000 2.046 138 L HA -0.260 4.081 4.340 0.001 0.000 0.208 138 L C 2.274 179.225 176.870 0.136 0.000 1.077 138 L CA 1.622 56.514 54.840 0.086 0.000 0.747 138 L CB -0.515 41.574 42.059 0.051 0.000 0.896 138 L HN 0.339 nan 8.230 nan 0.000 0.432 139 D N -0.874 119.624 120.400 0.165 0.000 2.116 139 D HA -0.304 4.337 4.640 0.001 0.000 0.193 139 D C 2.113 178.589 176.300 0.294 0.000 0.998 139 D CA 1.625 55.762 54.000 0.229 0.000 0.836 139 D CB 0.078 41.000 40.800 0.203 0.000 0.951 139 D HN 0.318 nan 8.370 nan 0.000 0.449 140 H N -0.882 118.302 119.070 0.189 0.000 2.357 140 H HA -0.028 4.529 4.556 0.002 0.000 0.301 140 H C 2.063 177.440 175.328 0.082 0.000 1.082 140 H CA 1.665 57.822 56.048 0.181 0.000 1.342 140 H CB -0.254 29.584 29.762 0.127 0.000 1.389 140 H HN 0.061 nan 8.280 nan 0.000 0.511 141 V N 0.745 120.734 119.914 0.124 0.000 2.380 141 V HA -0.295 3.826 4.120 0.001 0.000 0.251 141 V C 2.540 178.615 176.094 -0.032 0.000 1.063 141 V CA 1.884 64.198 62.300 0.023 0.000 1.055 141 V CB -0.598 31.246 31.823 0.034 0.000 0.657 141 V HN 0.440 nan 8.190 nan 0.000 0.455 142 L N 0.045 121.288 121.223 0.034 0.000 2.056 142 L HA -0.054 4.287 4.340 0.001 0.000 0.207 142 L C 2.680 179.445 176.870 -0.175 0.000 1.078 142 L CA 1.682 56.534 54.840 0.021 0.000 0.749 142 L CB -1.275 40.942 42.059 0.263 0.000 0.901 142 L HN 0.473 nan 8.230 nan 0.000 0.433 143 G N -0.109 108.591 108.800 -0.166 0.000 2.418 143 G HA2 -0.190 3.770 3.960 0.001 0.000 0.217 143 G HA3 -0.190 3.770 3.960 0.001 0.000 0.217 143 G C 1.609 176.229 174.900 -0.467 0.000 1.158 143 G CA 0.898 45.753 45.100 -0.408 0.000 0.771 143 G HN 0.184 nan 8.290 nan 0.000 0.545 144 V N 1.587 121.259 119.914 -0.404 0.000 2.343 144 V HA -0.125 3.995 4.120 0.001 0.000 0.247 144 V C 3.336 179.347 176.094 -0.138 0.000 1.051 144 V CA 1.941 64.072 62.300 -0.282 0.000 1.036 144 V CB -0.919 30.768 31.823 -0.227 0.000 0.654 144 V HN 0.477 nan 8.190 nan 0.000 0.451 145 A N 0.649 123.399 122.820 -0.116 0.000 1.908 145 A HA -0.270 4.050 4.320 0.001 0.000 0.218 145 A C 2.065 179.623 177.584 -0.043 0.000 1.181 145 A CA 2.258 54.276 52.037 -0.032 0.000 0.627 145 A CB -0.730 18.240 19.000 -0.050 0.000 0.818 145 A HN 0.603 nan 8.150 nan 0.000 0.445 146 N N 0.485 119.078 118.700 -0.178 0.000 2.120 146 N HA -0.115 4.626 4.740 0.001 0.000 0.188 146 N C 1.893 177.332 175.510 -0.118 0.000 1.024 146 N CA 1.695 54.624 53.050 -0.201 0.000 0.852 146 N CB -0.710 37.544 38.487 -0.388 0.000 1.003 146 N HN 0.482 nan 8.380 nan 0.000 0.424 147 A N 0.861 123.603 122.820 -0.131 0.000 1.877 147 A HA -0.168 4.153 4.320 0.001 0.000 0.216 147 A C 2.079 179.711 177.584 0.081 0.000 1.186 147 A CA 1.156 53.154 52.037 -0.066 0.000 0.620 147 A CB -1.183 17.745 19.000 -0.120 0.000 0.822 147 A HN 0.617 nan 8.150 nan 0.000 0.443 148 W N 0.639 121.893 121.300 -0.078 0.000 2.374 148 W HA -0.093 4.568 4.660 0.001 0.000 0.288 148 W C 1.740 178.332 176.519 0.121 0.000 1.218 148 W CA 1.040 58.388 57.345 0.004 0.000 1.245 148 W CB -0.033 29.413 29.460 -0.022 0.000 1.126 148 W HN 0.383 nan 8.180 nan 0.000 0.545 149 G N -0.267 108.577 108.800 0.073 0.000 2.985 149 G HA2 0.201 4.162 3.960 0.001 0.000 0.209 149 G HA3 0.201 4.162 3.960 0.001 0.000 0.209 149 G C 1.119 176.047 174.900 0.048 0.000 1.165 149 G CA 0.386 45.527 45.100 0.068 0.000 0.776 149 G HN 0.477 nan 8.290 nan 0.000 0.541 150 G N -0.323 108.469 108.800 -0.013 0.000 2.143 150 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 150 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 150 G C 0.304 175.181 174.900 -0.038 0.000 0.991 150 G CA 0.415 45.489 45.100 -0.044 0.000 0.689 150 G HN 0.462 nan 8.290 nan 0.000 0.522 151 K N -0.339 120.035 120.400 -0.043 0.000 2.281 151 K HA 0.927 5.248 4.320 0.001 0.000 0.242 151 K C -0.159 176.391 176.600 -0.083 0.000 0.971 151 K CA -0.057 56.201 56.287 -0.048 0.000 0.834 151 K CB 2.272 34.748 32.500 -0.041 0.000 1.181 151 K HN 1.056 nan 8.250 nan 0.000 0.435 152 A N 0.166 122.954 122.820 -0.055 0.000 2.517 152 A HA 0.783 5.103 4.320 0.001 0.000 0.297 152 A C -0.637 176.967 177.584 0.033 0.000 1.050 152 A CA -0.227 51.777 52.037 -0.055 0.000 0.694 152 A CB 1.948 20.924 19.000 -0.040 0.000 1.277 152 A HN 0.691 nan 8.150 nan 0.000 0.400 156 A N 2.008 124.673 122.820 -0.258 0.000 1.969 156 A HA 0.643 4.963 4.320 0.001 0.000 0.205 156 A C 0.616 178.102 177.584 -0.164 0.000 1.364 156 A CA 0.546 52.491 52.037 -0.153 0.000 0.756 156 A CB 0.254 19.191 19.000 -0.105 0.000 0.988 156 A HN 0.720 nan 8.150 nan 0.000 0.490 157 Q N -1.090 118.570 119.800 -0.233 0.000 2.391 157 Q HA 0.626 4.967 4.340 0.001 0.000 0.279 157 Q C -2.452 173.423 176.000 -0.208 0.000 1.028 157 Q CA -0.629 55.072 55.803 -0.169 0.000 0.836 157 Q CB 1.866 30.539 28.738 -0.107 0.000 1.414 157 Q HN 0.357 nan 8.270 nan 0.000 0.397 158 L N 2.059 123.205 121.223 -0.128 0.000 2.404 158 L HA 0.611 4.952 4.340 0.001 0.000 0.272 158 L C -1.646 175.198 176.870 -0.043 0.000 0.980 158 L CA 0.048 54.834 54.840 -0.090 0.000 0.836 158 L CB 2.407 44.431 42.059 -0.058 0.000 1.238 158 L HN 0.616 nan 8.230 nan 0.000 0.408 159 S N 2.551 118.231 115.700 -0.034 0.000 2.498 159 S HA 0.621 5.092 4.470 0.001 0.000 0.324 159 S C -0.509 174.071 174.600 -0.034 0.000 1.071 159 S CA -0.466 57.720 58.200 -0.023 0.000 1.113 159 S CB 1.200 64.388 63.200 -0.021 0.000 0.976 159 S HN 0.642 nan 8.310 nan 0.000 0.462 160 T N 4.774 119.300 114.554 -0.046 0.000 2.779 160 T HA 0.449 4.800 4.350 0.001 0.000 0.280 160 T C -0.170 174.389 174.700 -0.234 0.000 0.987 160 T CA -0.769 61.240 62.100 -0.151 0.000 0.966 160 T CB 0.692 69.474 68.868 -0.144 0.000 0.933 160 T HN 0.407 nan 8.240 nan 0.000 0.442 161 R N 2.462 122.779 120.500 -0.306 0.000 2.494 161 R HA 0.416 4.757 4.340 0.001 0.000 0.305 161 R C -1.319 174.713 176.300 -0.447 0.000 0.959 161 R CA -0.820 55.104 56.100 -0.294 0.000 0.864 161 R CB 1.633 31.779 30.300 -0.256 0.000 1.159 161 R HN 0.587 nan 8.270 nan 0.000 0.446 162 Y N 2.473 122.690 120.300 -0.139 0.000 2.369 162 Y HA 0.248 4.798 4.550 0.001 0.000 0.337 162 Y C 1.368 177.203 175.900 -0.110 0.000 0.961 162 Y CA -0.394 57.681 58.100 -0.041 0.000 1.186 162 Y CB 0.928 39.375 38.460 -0.022 0.000 1.139 162 Y HN 0.610 nan 8.280 nan 0.000 0.494 163 H N 2.233 121.353 119.070 0.082 0.000 2.406 163 H HA 0.316 4.872 4.556 0.001 0.000 0.304 163 H C 0.187 175.546 175.328 0.051 0.000 1.042 163 H CA 0.448 56.526 56.048 0.049 0.000 1.360 163 H CB 0.772 30.544 29.762 0.017 0.000 1.448 163 H HN 0.433 nan 8.280 nan 0.000 0.553 164 R N 0.418 121.038 120.500 0.201 0.000 2.774 164 R HA 0.343 4.683 4.340 0.001 0.000 0.272 164 R C -2.898 173.462 176.300 0.101 0.000 1.000 164 R CA -1.975 54.193 56.100 0.113 0.000 0.906 164 R CB 1.415 31.770 30.300 0.091 0.000 1.227 164 R HN -0.015 nan 8.270 nan 0.000 0.468 165 P HA 0.054 nan 4.420 nan 0.000 0.269 165 P C -0.833 176.553 177.300 0.142 0.000 1.209 165 P CA -0.029 63.077 63.100 0.009 0.000 0.776 165 P CB 0.542 32.117 31.700 -0.208 0.000 0.876 166 T N 4.728 119.395 114.554 0.188 0.000 2.753 166 T HA 0.380 4.730 4.350 0.001 0.000 0.297 166 T C -2.348 172.473 174.700 0.201 0.000 0.981 166 T CA -1.581 60.623 62.100 0.173 0.000 0.956 166 T CB 0.537 69.484 68.868 0.132 0.000 0.936 166 T HN 0.305 nan 8.240 nan 0.000 0.463 167 P HA 0.327 nan 4.420 nan 0.000 0.279 167 P C -0.162 177.015 177.300 -0.206 0.000 1.239 167 P CA -0.626 62.401 63.100 -0.121 0.000 0.789 167 P CB 0.986 32.633 31.700 -0.087 0.000 0.933 168 L N 2.674 123.646 121.223 -0.419 0.000 2.476 168 L HA 0.203 4.544 4.340 0.001 0.000 0.255 168 L C 0.806 177.360 176.870 -0.525 0.000 1.218 168 L CA -0.271 54.154 54.840 -0.692 0.000 0.819 168 L CB -0.648 40.559 42.059 -1.419 0.000 1.119 168 L HN 0.372 nan 8.230 nan 0.000 0.485 169 F N -1.407 118.531 119.950 -0.020 0.000 2.988 169 F HA -0.248 4.280 4.527 0.002 0.000 0.287 169 F C 0.464 176.251 175.800 -0.021 0.000 0.781 169 F CA 0.827 58.816 58.000 -0.018 0.000 1.221 169 F CB -2.437 36.549 39.000 -0.023 0.000 1.392 169 F HN 0.666 nan 8.300 nan 0.000 0.425 170 E N -1.041 119.196 120.200 0.062 0.000 2.390 170 E HA 0.673 5.023 4.350 0.001 0.000 0.277 170 E C -3.231 173.372 176.600 0.006 0.000 0.939 170 E CA -2.739 53.685 56.400 0.041 0.000 0.769 170 E CB 2.521 32.243 29.700 0.037 0.000 1.251 170 E HN -0.175 nan 8.360 nan 0.000 0.450 171 P HA 0.092 nan 4.420 nan 0.000 0.266 171 P C -0.887 176.403 177.300 -0.016 0.000 1.215 171 P CA 0.259 63.353 63.100 -0.009 0.000 0.763 171 P CB 0.253 31.950 31.700 -0.005 0.000 0.806 172 L N 3.161 124.367 121.223 -0.028 0.000 2.329 172 L HA 0.470 4.811 4.340 0.001 0.000 0.279 172 L C 0.406 177.256 176.870 -0.033 0.000 1.014 172 L CA -0.519 54.303 54.840 -0.029 0.000 0.814 172 L CB 1.743 43.780 42.059 -0.035 0.000 1.257 172 L HN 0.185 nan 8.230 nan 0.000 0.424 173 T N 4.058 118.594 114.554 -0.030 0.000 2.767 173 T HA 0.548 4.898 4.350 0.001 0.000 0.284 173 T C -0.128 174.550 174.700 -0.035 0.000 0.973 173 T CA -0.443 61.636 62.100 -0.035 0.000 0.996 173 T CB 0.797 69.645 68.868 -0.033 0.000 0.927 173 T HN 0.269 nan 8.240 nan 0.000 0.456 174 L N 3.510 124.711 121.223 -0.038 0.000 2.307 174 L HA 0.637 4.978 4.340 0.001 0.000 0.284 174 L C 0.083 176.930 176.870 -0.038 0.000 1.023 174 L CA -0.753 54.067 54.840 -0.033 0.000 0.810 174 L CB 1.451 43.494 42.059 -0.027 0.000 1.231 174 L HN 0.609 nan 8.230 nan 0.000 0.423 175 T N 1.209 115.743 114.554 -0.034 0.000 2.912 175 T HA 0.725 5.076 4.350 0.001 0.000 0.299 175 T C -0.137 174.546 174.700 -0.028 0.000 1.052 175 T CA -0.707 61.370 62.100 -0.039 0.000 0.996 175 T CB 2.295 71.139 68.868 -0.040 0.000 1.070 175 T HN 0.820 nan 8.240 nan 0.000 0.465 176 G N 1.292 110.073 108.800 -0.031 0.000 2.659 176 G HA2 0.733 4.694 3.960 0.001 0.000 0.296 176 G HA3 0.733 4.694 3.960 0.001 0.000 0.296 176 G C -1.862 173.024 174.900 -0.023 0.000 1.369 176 G CA -0.759 44.330 45.100 -0.018 0.000 0.937 176 G HN 0.695 nan 8.290 nan 0.000 0.485 177 K N 1.638 122.026 120.400 -0.020 0.000 2.550 177 K HA 0.415 4.735 4.320 0.001 0.000 0.252 177 K C -0.670 175.908 176.600 -0.037 0.000 0.943 177 K CA -0.767 55.498 56.287 -0.036 0.000 0.806 177 K CB 2.581 35.051 32.500 -0.050 0.000 1.289 177 K HN 0.498 nan 8.250 nan 0.000 0.435 181 V N 1.742 121.674 119.914 0.029 0.000 2.525 181 V HA 0.708 4.829 4.120 0.001 0.000 0.299 181 V C -1.468 174.644 176.094 0.030 0.000 1.034 181 V CA -0.293 62.027 62.300 0.034 0.000 0.863 181 V CB 1.711 33.551 31.823 0.028 0.000 0.999 181 V HN 1.010 nan 8.190 nan 0.000 0.423 182 D N 3.621 124.041 120.400 0.034 0.000 2.389 182 D HA 0.581 5.222 4.640 0.001 0.000 0.256 182 D C 0.633 176.950 176.300 0.029 0.000 1.239 182 D CA 1.027 55.044 54.000 0.027 0.000 0.925 182 D CB 1.311 42.127 40.800 0.027 0.000 1.145 182 D HN 0.863 nan 8.370 nan 0.000 0.542 183 G N 4.523 113.338 108.800 0.024 0.000 2.596 183 G HA2 -0.363 3.598 3.960 0.001 0.000 0.304 183 G HA3 -0.363 3.598 3.960 0.001 0.000 0.304 183 G C 1.031 175.950 174.900 0.031 0.000 1.189 183 G CA 0.141 45.255 45.100 0.024 0.000 0.986 183 G HN 0.501 nan 8.290 nan 0.000 0.548 184 R N 1.362 121.883 120.500 0.035 0.000 2.275 184 R HA 0.104 4.445 4.340 0.001 0.000 0.199 184 R C 1.330 177.668 176.300 0.063 0.000 0.989 184 R CA 0.785 56.912 56.100 0.045 0.000 1.016 184 R CB -0.188 30.138 30.300 0.043 0.000 0.918 184 R HN 0.551 nan 8.270 nan 0.000 0.473 185 K N 1.463 121.898 120.400 0.059 0.000 2.248 185 K HA 0.253 4.574 4.320 0.001 0.000 0.281 185 K C -0.653 176.003 176.600 0.094 0.000 1.054 185 K CA -0.193 56.140 56.287 0.076 0.000 0.903 185 K CB 0.508 33.041 32.500 0.055 0.000 1.077 185 K HN -0.131 nan 8.250 nan 0.000 0.474 186 I N 3.343 124.002 120.570 0.148 0.000 2.359 186 I HA 0.180 4.351 4.170 0.001 0.000 0.294 186 I C -0.184 176.071 176.117 0.230 0.000 0.987 186 I CA -0.507 60.890 61.300 0.161 0.000 1.225 186 I CB 2.075 40.170 38.000 0.157 0.000 1.366 186 I HN 0.521 nan 8.210 nan 0.000 0.466 187 T N 4.134 118.784 114.554 0.159 0.000 2.792 187 T HA 0.544 4.895 4.350 0.001 0.000 0.280 187 T C -0.357 174.433 174.700 0.151 0.000 0.990 187 T CA -0.539 61.659 62.100 0.162 0.000 0.960 187 T CB 1.397 70.318 68.868 0.088 0.000 0.939 187 T HN 0.547 nan 8.240 nan 0.000 0.439 188 T N 2.147 116.832 114.554 0.218 0.000 2.912 188 T HA 0.786 5.137 4.350 0.001 0.000 0.299 188 T C -0.834 173.952 174.700 0.143 0.000 1.052 188 T CA -0.735 61.462 62.100 0.162 0.000 0.996 188 T CB 1.805 70.779 68.868 0.177 0.000 1.070 188 T HN 0.763 nan 8.240 nan 0.000 0.465 189 A N 1.351 124.216 122.820 0.075 0.000 2.454 189 A HA 1.051 5.371 4.320 0.001 0.000 0.302 189 A C -0.069 177.534 177.584 0.033 0.000 1.079 189 A CA -0.527 51.542 52.037 0.054 0.000 0.731 189 A CB 1.909 20.927 19.000 0.030 0.000 1.299 189 A HN 1.232 nan 8.150 nan 0.000 0.413 190 G N -0.013 108.803 108.800 0.025 0.000 2.606 190 G HA2 0.717 4.678 3.960 0.001 0.000 0.300 190 G HA3 0.717 4.678 3.960 0.001 0.000 0.300 190 G C -2.049 172.845 174.900 -0.010 0.000 1.360 190 G CA 0.088 45.191 45.100 0.004 0.000 0.783 190 G HN 1.248 nan 8.290 nan 0.000 0.484 191 D N -1.893 118.492 120.400 -0.024 0.000 2.639 191 D HA 0.554 5.195 4.640 0.001 0.000 0.271 191 D C -1.197 175.081 176.300 -0.037 0.000 1.254 191 D CA -0.607 53.367 54.000 -0.043 0.000 0.810 191 D CB 1.162 41.915 40.800 -0.078 0.000 1.351 191 D HN 0.508 nan 8.370 nan 0.000 0.427 192 I N 0.125 120.672 120.570 -0.039 0.000 2.404 192 I HA 0.485 4.656 4.170 0.001 0.000 0.293 192 I C -0.148 175.949 176.117 -0.035 0.000 0.992 192 I CA -0.814 60.470 61.300 -0.027 0.000 1.149 192 I CB 1.196 39.193 38.000 -0.005 0.000 1.315 192 I HN 0.140 nan 8.210 nan 0.000 0.446 193 R N 3.394 123.875 120.500 -0.033 0.000 2.807 193 R HA 0.588 4.929 4.340 0.001 0.000 0.276 193 R C -0.537 175.752 176.300 -0.018 0.000 0.979 193 R CA -0.828 55.252 56.100 -0.032 0.000 0.928 193 R CB 1.808 32.083 30.300 -0.042 0.000 1.191 193 R HN 0.608 nan 8.270 nan 0.000 0.471 194 T N -1.561 112.987 114.554 -0.010 0.000 2.770 194 T HA 0.264 4.615 4.350 0.001 0.000 0.281 194 T C 1.473 176.169 174.700 -0.006 0.000 0.981 194 T CA -0.235 61.864 62.100 -0.002 0.000 0.955 194 T CB 0.933 69.808 68.868 0.011 0.000 1.060 194 T HN 0.639 nan 8.240 nan 0.000 0.531 195 A N 0.648 123.467 122.820 -0.002 0.000 2.125 195 A HA -0.047 4.274 4.320 0.001 0.000 0.219 195 A C 1.743 179.324 177.584 -0.004 0.000 1.156 195 A CA 1.397 53.431 52.037 -0.004 0.000 0.671 195 A CB -0.956 18.044 19.000 0.000 0.000 0.794 195 A HN 0.927 nan 8.150 nan 0.000 0.459 196 D N -2.474 117.925 120.400 -0.002 0.000 2.340 196 D HA 0.274 4.915 4.640 0.001 0.000 0.220 196 D C 1.180 177.475 176.300 -0.009 0.000 1.039 196 D CA 0.859 54.858 54.000 -0.003 0.000 0.866 196 D CB -0.491 40.311 40.800 0.003 0.000 0.913 196 D HN 0.689 nan 8.370 nan 0.000 0.523 197 G N -0.163 108.628 108.800 -0.014 0.000 2.175 197 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 197 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 197 G C 0.056 174.937 174.900 -0.031 0.000 0.982 197 G CA -0.080 45.007 45.100 -0.022 0.000 0.641 197 G HN 0.445 nan 8.290 nan 0.000 0.527 198 Q N 0.342 120.127 119.800 -0.025 0.000 2.332 198 Q HA 0.455 4.796 4.340 0.001 0.000 0.263 198 Q C 0.368 176.335 176.000 -0.055 0.000 0.979 198 Q CA -0.280 55.503 55.803 -0.033 0.000 0.885 198 Q CB 2.055 30.786 28.738 -0.011 0.000 1.218 198 Q HN 0.193 nan 8.270 nan 0.000 0.405 199 V N 2.901 122.751 119.914 -0.107 0.000 2.439 199 V HA -0.066 4.055 4.120 0.001 0.000 0.271 199 V C 0.801 176.821 176.094 -0.123 0.000 1.040 199 V CA -0.106 62.085 62.300 -0.181 0.000 1.002 199 V CB 0.608 32.200 31.823 -0.384 0.000 1.000 199 V HN 1.024 nan 8.190 nan 0.000 0.477 200 C N 4.485 123.761 119.300 -0.040 0.000 2.538 200 C HA 0.219 4.680 4.460 0.001 0.000 0.281 200 C C 0.804 175.874 174.990 0.133 0.000 1.320 200 C CA -0.008 59.046 59.018 0.060 0.000 1.714 200 C CB 0.043 27.826 27.740 0.071 0.000 2.095 200 C HN 0.634 nan 8.230 nan 0.000 0.497 201 V N 1.106 121.055 119.914 0.058 0.000 2.841 201 V HA 0.623 4.744 4.120 0.001 0.000 0.310 201 V C -0.462 175.623 176.094 -0.015 0.000 1.090 201 V CA -0.173 62.145 62.300 0.029 0.000 0.930 201 V CB 2.010 33.781 31.823 -0.087 0.000 1.014 201 V HN 0.474 nan 8.190 nan 0.000 0.425 202 S N 2.562 118.285 115.700 0.038 0.000 2.632 202 S HA 0.933 5.404 4.470 0.001 0.000 0.289 202 S C -1.156 173.433 174.600 -0.018 0.000 1.115 202 S CA -0.821 57.392 58.200 0.021 0.000 0.889 202 S CB 2.243 65.491 63.200 0.080 0.000 1.116 202 S HN 1.008 nan 8.310 nan 0.000 0.486 203 V N 0.288 120.199 119.914 -0.004 0.000 3.012 203 V HA 0.717 4.838 4.120 0.001 0.000 0.307 203 V C -1.725 174.382 176.094 0.022 0.000 1.166 203 V CA -0.523 61.774 62.300 -0.006 0.000 0.974 203 V CB 2.075 33.899 31.823 0.001 0.000 1.040 203 V HN 1.138 nan 8.190 nan 0.000 0.428 204 E N 2.799 123.011 120.200 0.019 0.000 2.224 204 E HA 0.733 5.084 4.350 0.001 0.000 0.265 204 E C -0.537 176.077 176.600 0.024 0.000 0.878 204 E CA -0.420 56.001 56.400 0.036 0.000 0.759 204 E CB 1.977 31.690 29.700 0.023 0.000 1.164 204 E HN 0.985 nan 8.360 nan 0.000 0.414 205 G N 3.960 112.805 108.800 0.076 0.000 2.452 205 G HA2 0.579 4.539 3.960 0.001 0.000 0.324 205 G HA3 0.579 4.539 3.960 0.001 0.000 0.324 205 G C -1.001 173.855 174.900 -0.072 0.000 1.214 205 G CA -0.620 44.452 45.100 -0.046 0.000 0.947 205 G HN 0.444 nan 8.290 nan 0.000 0.478 206 L N 1.208 122.227 121.223 -0.340 0.000 2.341 206 L HA 0.619 4.960 4.340 0.001 0.000 0.278 206 L C -1.005 175.590 176.870 -0.457 0.000 1.005 206 L CA -0.648 54.078 54.840 -0.190 0.000 0.818 206 L CB 1.745 43.746 42.059 -0.096 0.000 1.259 206 L HN 0.383 nan 8.230 nan 0.000 0.418 207 F N 1.403 121.382 119.950 0.048 0.000 2.577 207 F HA 0.637 5.166 4.527 0.003 0.000 0.318 207 F C -0.164 175.667 175.800 0.051 0.000 1.065 207 F CA -1.038 57.000 58.000 0.063 0.000 0.929 207 F CB 2.306 41.359 39.000 0.089 0.000 1.237 207 F HN -0.031 nan 8.300 nan 0.000 0.468 208 V N 1.594 121.639 119.914 0.218 0.000 2.409 208 V HA 0.259 4.380 4.120 0.001 0.000 0.291 208 V C -0.369 175.808 176.094 0.139 0.000 1.020 208 V CA -0.753 61.628 62.300 0.136 0.000 0.848 208 V CB 1.411 33.281 31.823 0.079 0.000 0.990 208 V HN 0.712 nan 8.190 nan 0.000 0.430 209 D N 0.000 120.466 120.400 0.110 0.000 6.856 209 D HA 0.000 4.641 4.640 0.001 0.000 0.175 209 D CA 0.000 54.054 54.000 0.090 0.000 0.868 209 D CB 0.000 40.839 40.800 0.066 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683