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 1vki_1_B DATA FIRST_RESID 4 DATA SEQUENCE NSRKTATELF EFLDGLGISH TTKQHEPVFT VAESQSLRDL IPGGHTKNLF DATA SEQUENCE VKDKKDQYFV LTVEENAVVD LKSVHKTIGA ASRVSFGRPE KMLEYLGVVP DATA SEQUENCE GSVTVFGAIN DTARQVTFVL DSDLLENELV NGHPLSNDQT TTIASKDLIR DATA SEQUENCE FLEATGHAPL VLKVSE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.054 53.050 0.007 0.000 0.885 4 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 5 S N 0.712 116.415 115.700 0.005 0.000 2.549 5 S HA 0.347 4.817 4.470 -0.000 0.000 0.279 5 S C 0.202 174.795 174.600 -0.012 0.000 1.321 5 S CA 0.051 58.246 58.200 -0.008 0.000 1.054 5 S CB 0.303 63.496 63.200 -0.011 0.000 0.899 5 S HN 0.503 nan 8.310 nan 0.000 0.497 6 R N 3.342 123.829 120.500 -0.022 0.000 2.818 6 R HA 0.225 4.565 4.340 -0.000 0.000 0.258 6 R C -0.762 175.516 176.300 -0.037 0.000 1.797 6 R CA -0.367 55.717 56.100 -0.026 0.000 1.532 6 R CB 0.231 30.517 30.300 -0.024 0.000 1.413 6 R HN 0.609 nan 8.270 nan 0.000 0.622 7 K N 0.763 121.134 120.400 -0.048 0.000 2.219 7 K HA 0.136 4.456 4.320 -0.000 0.000 0.258 7 K C 0.540 177.092 176.600 -0.081 0.000 1.008 7 K CA 0.028 56.275 56.287 -0.067 0.000 0.928 7 K CB 0.731 33.178 32.500 -0.088 0.000 0.983 7 K HN 0.404 nan 8.250 nan 0.000 0.484 8 T N -2.130 112.370 114.554 -0.090 0.000 2.847 8 T HA 0.318 4.668 4.350 -0.000 0.000 0.279 8 T C 1.286 175.869 174.700 -0.195 0.000 0.984 8 T CA -0.414 61.622 62.100 -0.107 0.000 0.988 8 T CB 1.491 70.317 68.868 -0.071 0.000 1.040 8 T HN 0.534 nan 8.240 nan 0.000 0.528 9 A N 1.095 123.775 122.820 -0.234 0.000 1.908 9 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 9 A C 2.466 179.716 177.584 -0.557 0.000 1.181 9 A CA 2.274 54.021 52.037 -0.483 0.000 0.627 9 A CB -1.884 16.928 19.000 -0.313 0.000 0.818 9 A HN 0.933 nan 8.150 nan 0.000 0.445 10 T N 0.079 114.539 114.554 -0.156 0.000 2.665 10 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 10 T C 1.745 176.426 174.700 -0.033 0.000 1.035 10 T CA 1.831 63.944 62.100 0.021 0.000 1.151 10 T CB -0.328 68.572 68.868 0.054 0.000 0.862 10 T HN 0.686 nan 8.240 nan 0.000 0.438 11 E N 0.419 120.569 120.200 -0.083 0.000 2.077 11 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 11 E C 2.153 178.708 176.600 -0.075 0.000 0.989 11 E CA 0.770 57.139 56.400 -0.052 0.000 0.800 11 E CB -0.259 29.406 29.700 -0.058 0.000 0.746 11 E HN 0.242 nan 8.360 nan 0.000 0.452 12 L N 0.374 121.450 121.223 -0.246 0.000 2.017 12 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 12 L C 1.905 178.628 176.870 -0.245 0.000 1.073 12 L CA 1.695 56.352 54.840 -0.305 0.000 0.745 12 L CB -0.437 41.250 42.059 -0.620 0.000 0.894 12 L HN -0.004 nan 8.230 nan 0.000 0.432 13 F N 0.489 120.311 119.950 -0.212 0.000 2.134 13 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 13 F C 2.496 178.250 175.800 -0.077 0.000 1.097 13 F CA 1.529 59.337 58.000 -0.320 0.000 1.264 13 F CB -1.021 37.806 39.000 -0.288 0.000 1.001 13 F HN 0.226 nan 8.300 nan 0.000 0.479 14 E N -0.670 119.634 120.200 0.173 0.000 2.077 14 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 14 E C 2.097 178.804 176.600 0.178 0.000 0.989 14 E CA 1.266 57.762 56.400 0.160 0.000 0.800 14 E CB -0.491 29.285 29.700 0.127 0.000 0.746 14 E HN 0.351 nan 8.360 nan 0.000 0.452 15 F N 1.598 121.570 119.950 0.036 0.000 2.095 15 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 15 F C 1.910 177.769 175.800 0.098 0.000 1.104 15 F CA 1.363 59.401 58.000 0.064 0.000 1.232 15 F CB -0.181 38.864 39.000 0.076 0.000 0.987 15 F HN -0.083 nan 8.300 nan 0.000 0.475 16 L N -0.217 121.068 121.223 0.103 0.000 2.046 16 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 16 L C 2.225 179.135 176.870 0.066 0.000 1.077 16 L CA 1.446 56.318 54.840 0.054 0.000 0.747 16 L CB -0.934 41.172 42.059 0.080 0.000 0.896 16 L HN 0.089 nan 8.230 nan 0.000 0.432 17 D N 0.353 120.831 120.400 0.131 0.000 2.104 17 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 17 D C 2.128 178.439 176.300 0.018 0.000 0.994 17 D CA 1.684 55.748 54.000 0.106 0.000 0.830 17 D CB -0.473 40.405 40.800 0.131 0.000 0.959 17 D HN 0.366 nan 8.370 nan 0.000 0.452 18 G N 0.451 109.240 108.800 -0.019 0.000 2.448 18 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 18 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 18 G C 1.638 176.472 174.900 -0.110 0.000 1.127 18 G CA 0.169 45.234 45.100 -0.058 0.000 0.766 18 G HN 0.271 nan 8.290 nan 0.000 0.552 19 L N 0.141 121.261 121.223 -0.172 0.000 2.554 19 L HA 0.235 4.575 4.340 -0.000 0.000 0.226 19 L C 2.012 178.847 176.870 -0.059 0.000 1.137 19 L CA 0.420 55.168 54.840 -0.153 0.000 0.863 19 L CB -0.080 41.850 42.059 -0.215 0.000 0.985 19 L HN 0.342 nan 8.230 nan 0.000 0.451 20 G N 1.131 109.914 108.800 -0.029 0.000 2.160 20 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 20 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 20 G C 0.124 175.032 174.900 0.014 0.000 1.022 20 G CA -0.203 44.892 45.100 -0.007 0.000 0.741 20 G HN 0.305 nan 8.290 nan 0.000 0.508 21 I N 1.676 122.272 120.570 0.043 0.000 2.312 21 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 21 I C 1.024 177.204 176.117 0.105 0.000 1.031 21 I CA -0.326 61.024 61.300 0.082 0.000 1.293 21 I CB 1.501 39.572 38.000 0.118 0.000 1.403 21 I HN 0.184 nan 8.210 nan 0.000 0.484 22 S N 6.287 122.009 115.700 0.037 0.000 2.549 22 S HA 0.205 4.675 4.470 -0.000 0.000 0.279 22 S C -0.523 174.087 174.600 0.017 0.000 1.321 22 S CA -0.167 58.004 58.200 -0.048 0.000 1.054 22 S CB 0.026 63.193 63.200 -0.054 0.000 0.899 22 S HN 0.676 nan 8.310 nan 0.000 0.497 23 H N -0.085 118.972 119.070 -0.021 0.000 2.961 23 H HA 0.748 5.304 4.556 -0.000 0.000 0.371 23 H C -0.716 174.571 175.328 -0.069 0.000 1.190 23 H CA -0.888 55.145 56.048 -0.024 0.000 1.138 23 H CB 1.210 30.971 29.762 -0.002 0.000 1.816 23 H HN 0.515 nan 8.280 nan 0.000 0.551 24 T N -0.020 114.568 114.554 0.057 0.000 2.893 24 T HA 0.666 5.016 4.350 -0.000 0.000 0.293 24 T C -0.725 174.003 174.700 0.047 0.000 1.027 24 T CA -0.904 61.197 62.100 0.002 0.000 0.988 24 T CB 1.807 70.665 68.868 -0.017 0.000 1.043 24 T HN 0.713 nan 8.240 nan 0.000 0.461 25 T N 1.960 116.517 114.554 0.005 0.000 2.886 25 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 25 T C -0.869 173.863 174.700 0.054 0.000 1.012 25 T CA -0.883 61.245 62.100 0.046 0.000 0.982 25 T CB 1.891 70.761 68.868 0.004 0.000 1.018 25 T HN 0.791 nan 8.240 nan 0.000 0.451 26 K N 2.692 123.162 120.400 0.118 0.000 2.213 26 K HA 0.317 4.637 4.320 -0.000 0.000 0.270 26 K C -0.391 176.307 176.600 0.164 0.000 1.002 26 K CA -0.742 55.630 56.287 0.142 0.000 0.868 26 K CB 0.652 33.265 32.500 0.188 0.000 1.093 26 K HN 0.403 nan 8.250 nan 0.000 0.454 27 Q N 3.329 123.180 119.800 0.085 0.000 2.261 27 Q HA 0.199 4.539 4.340 -0.000 0.000 0.252 27 Q C -0.795 175.242 176.000 0.061 0.000 0.915 27 Q CA -0.189 55.617 55.803 0.004 0.000 0.915 27 Q CB 1.329 30.067 28.738 0.000 0.000 1.204 27 Q HN 0.828 nan 8.270 nan 0.000 0.421 28 H N -2.045 117.042 119.070 0.028 0.000 3.068 28 H HA 0.353 4.909 4.556 -0.000 0.000 0.342 28 H C -0.875 174.452 175.328 -0.001 0.000 1.284 28 H CA -0.887 55.171 56.048 0.015 0.000 1.181 28 H CB 0.667 30.442 29.762 0.022 0.000 1.898 28 H HN 0.196 nan 8.280 nan 0.000 0.540 29 E N 2.202 122.478 120.200 0.126 0.000 2.442 29 E HA 0.116 4.466 4.350 -0.000 0.000 0.262 29 E C -2.169 174.513 176.600 0.136 0.000 1.004 29 E CA -1.504 54.945 56.400 0.082 0.000 0.928 29 E CB 0.166 29.913 29.700 0.078 0.000 0.937 29 E HN 0.505 nan 8.360 nan 0.000 0.446 30 P HA -0.044 nan 4.420 nan 0.000 0.266 30 P C -0.556 176.581 177.300 -0.272 0.000 1.195 30 P CA 0.054 63.072 63.100 -0.135 0.000 0.768 30 P CB 0.506 32.106 31.700 -0.167 0.000 0.838 31 V N -0.016 119.622 119.914 -0.461 0.000 2.628 31 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 31 V C -0.221 175.446 176.094 -0.710 0.000 1.045 31 V CA -0.226 61.836 62.300 -0.397 0.000 0.905 31 V CB 1.584 33.301 31.823 -0.176 0.000 0.997 31 V HN 0.393 nan 8.190 nan 0.000 0.436 32 F N 0.711 120.678 119.950 0.027 0.000 2.658 32 F HA 0.245 4.772 4.527 -0.000 0.000 0.293 32 F C 1.608 177.415 175.800 0.013 0.000 0.986 32 F CA 0.701 58.714 58.000 0.021 0.000 1.182 32 F CB 0.018 39.027 39.000 0.015 0.000 0.965 32 F HN 0.734 nan 8.300 nan 0.000 0.659 33 T N -1.552 113.101 114.554 0.165 0.000 2.849 33 T HA 0.254 4.604 4.350 -0.000 0.000 0.284 33 T C 1.231 175.958 174.700 0.045 0.000 1.004 33 T CA -0.124 62.033 62.100 0.095 0.000 1.021 33 T CB 1.713 70.624 68.868 0.072 0.000 1.013 33 T HN -0.041 nan 8.240 nan 0.000 0.527 34 V N 1.454 121.387 119.914 0.032 0.000 2.261 34 V HA -0.045 4.074 4.120 -0.000 0.000 0.246 34 V C 2.795 178.886 176.094 -0.005 0.000 1.047 34 V CA 2.558 64.864 62.300 0.011 0.000 1.015 34 V CB -1.347 30.482 31.823 0.010 0.000 0.642 34 V HN 1.095 nan 8.190 nan 0.000 0.446 35 A N -1.100 121.720 122.820 -0.001 0.000 1.929 35 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 35 A C 2.210 179.781 177.584 -0.020 0.000 1.176 35 A CA 1.717 53.748 52.037 -0.011 0.000 0.628 35 A CB -0.559 18.439 19.000 -0.003 0.000 0.816 35 A HN 0.711 nan 8.150 nan 0.000 0.444 36 E N -0.045 120.148 120.200 -0.012 0.000 2.106 36 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 36 E C 2.062 178.627 176.600 -0.059 0.000 0.984 36 E CA 1.194 57.580 56.400 -0.024 0.000 0.806 36 E CB -0.014 29.687 29.700 0.001 0.000 0.750 36 E HN 0.564 nan 8.360 nan 0.000 0.458 37 S N 0.562 116.226 115.700 -0.060 0.000 2.368 37 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 37 S C 1.913 176.439 174.600 -0.123 0.000 1.029 37 S CA 1.261 59.403 58.200 -0.096 0.000 0.988 37 S CB -0.242 62.917 63.200 -0.068 0.000 0.838 37 S HN 0.335 nan 8.310 nan 0.000 0.462 38 Q N 1.094 120.839 119.800 -0.092 0.000 2.079 38 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 38 Q C 2.049 177.985 176.000 -0.107 0.000 0.974 38 Q CA 1.473 57.215 55.803 -0.102 0.000 0.840 38 Q CB -0.163 28.537 28.738 -0.063 0.000 0.898 38 Q HN 0.426 nan 8.270 nan 0.000 0.430 39 S N 0.810 116.462 115.700 -0.081 0.000 2.370 39 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 39 S C 1.738 176.281 174.600 -0.095 0.000 1.033 39 S CA 1.177 59.335 58.200 -0.070 0.000 1.011 39 S CB -0.346 62.825 63.200 -0.049 0.000 0.852 39 S HN 0.382 nan 8.310 nan 0.000 0.457 40 L N 2.143 123.287 121.223 -0.131 0.000 2.027 40 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 40 L C 2.228 178.978 176.870 -0.201 0.000 1.074 40 L CA 1.698 56.434 54.840 -0.173 0.000 0.745 40 L CB -0.577 41.329 42.059 -0.255 0.000 0.898 40 L HN 0.119 nan 8.230 nan 0.000 0.433 41 R N -0.296 120.021 120.500 -0.304 0.000 2.103 41 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 41 R C 1.745 177.912 176.300 -0.222 0.000 1.142 41 R CA 1.558 57.341 56.100 -0.530 0.000 0.960 41 R CB -0.675 29.185 30.300 -0.732 0.000 0.858 41 R HN 0.453 nan 8.270 nan 0.000 0.439 42 D N 0.525 120.847 120.400 -0.130 0.000 2.309 42 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 42 D C 1.573 177.863 176.300 -0.015 0.000 0.968 42 D CA 0.893 54.863 54.000 -0.050 0.000 0.882 42 D CB 0.065 40.839 40.800 -0.045 0.000 0.918 42 D HN 0.256 nan 8.370 nan 0.000 0.503 43 L N -0.125 121.085 121.223 -0.022 0.000 2.567 43 L HA 0.196 4.536 4.340 -0.000 0.000 0.225 43 L C 0.529 177.423 176.870 0.039 0.000 1.119 43 L CA 0.186 55.028 54.840 0.003 0.000 0.871 43 L CB 0.419 42.472 42.059 -0.010 0.000 1.036 43 L HN -0.151 nan 8.230 nan 0.000 0.459 44 I N 0.741 121.363 120.570 0.086 0.000 2.437 44 I HA 0.294 4.464 4.170 -0.000 0.000 0.279 44 I C -2.281 173.942 176.117 0.175 0.000 1.028 44 I CA -1.940 59.448 61.300 0.148 0.000 1.142 44 I CB 1.437 39.582 38.000 0.241 0.000 1.266 44 I HN -0.230 nan 8.210 nan 0.000 0.461 45 P HA 0.257 nan 4.420 nan 0.000 0.268 45 P C 0.309 177.611 177.300 0.002 0.000 1.208 45 P CA 0.469 63.599 63.100 0.051 0.000 0.777 45 P CB 0.642 32.358 31.700 0.026 0.000 0.875 46 G N 0.325 109.120 108.800 -0.008 0.000 2.603 46 G HA2 0.245 4.205 3.960 -0.000 0.000 0.686 46 G HA3 0.245 4.205 3.960 -0.000 0.000 0.686 46 G C -0.185 174.658 174.900 -0.095 0.000 1.286 46 G CA -0.604 44.457 45.100 -0.064 0.000 0.871 46 G HN 0.687 nan 8.290 nan 0.000 0.568 47 G N -0.140 108.600 108.800 -0.100 0.000 2.364 47 G HA2 0.540 4.500 3.960 -0.000 0.000 0.267 47 G HA3 0.540 4.500 3.960 -0.000 0.000 0.267 47 G C -0.072 174.714 174.900 -0.189 0.000 1.233 47 G CA -0.246 44.812 45.100 -0.070 0.000 0.885 47 G HN 0.713 nan 8.290 nan 0.000 0.490 48 H N 1.020 120.076 119.070 -0.023 0.000 2.502 48 H HA 0.299 4.855 4.556 -0.000 0.000 0.327 48 H C 0.505 175.809 175.328 -0.041 0.000 1.099 48 H CA 0.010 56.033 56.048 -0.041 0.000 1.323 48 H CB 1.638 31.372 29.762 -0.046 0.000 1.450 48 H HN 0.603 nan 8.280 nan 0.000 0.502 49 T N 0.860 115.420 114.554 0.010 0.000 2.907 49 T HA 0.535 4.885 4.350 -0.000 0.000 0.284 49 T C 0.011 174.717 174.700 0.011 0.000 1.004 49 T CA -1.097 60.999 62.100 -0.007 0.000 1.063 49 T CB 1.876 70.711 68.868 -0.056 0.000 0.992 49 T HN 0.679 nan 8.240 nan 0.000 0.483 50 K N 1.232 121.647 120.400 0.025 0.000 2.443 50 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 50 K C -1.380 175.251 176.600 0.051 0.000 0.972 50 K CA -1.094 55.216 56.287 0.039 0.000 0.833 50 K CB 1.747 34.272 32.500 0.042 0.000 1.317 50 K HN 0.528 nan 8.250 nan 0.000 0.441 51 N N 2.017 120.759 118.700 0.070 0.000 2.295 51 N HA 0.348 5.088 4.740 -0.000 0.000 0.293 51 N C -1.480 174.099 175.510 0.114 0.000 1.040 51 N CA -0.670 52.436 53.050 0.093 0.000 0.840 51 N CB 1.850 40.402 38.487 0.107 0.000 1.468 51 N HN 0.369 nan 8.380 nan 0.000 0.478 52 L N 2.285 123.578 121.223 0.118 0.000 2.280 52 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 52 L C -0.460 176.534 176.870 0.206 0.000 1.023 52 L CA -0.533 54.390 54.840 0.139 0.000 0.819 52 L CB 0.491 42.601 42.059 0.085 0.000 1.212 52 L HN 0.443 nan 8.230 nan 0.000 0.420 53 F N 5.990 125.998 119.950 0.097 0.000 2.361 53 F HA 0.688 5.215 4.527 -0.000 0.000 0.364 53 F C -0.231 175.675 175.800 0.177 0.000 1.120 53 F CA -0.753 57.327 58.000 0.133 0.000 1.102 53 F CB 0.828 39.916 39.000 0.146 0.000 1.183 53 F HN 0.230 nan 8.300 nan 0.000 0.476 54 V N 3.656 123.406 119.914 -0.272 0.000 3.130 54 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 54 V C -1.342 174.532 176.094 -0.368 0.000 1.158 54 V CA -1.073 61.082 62.300 -0.241 0.000 1.029 54 V CB 1.932 33.705 31.823 -0.084 0.000 1.057 54 V HN 0.817 nan 8.190 nan 0.000 0.436 55 K N 0.270 120.430 120.400 -0.399 0.000 2.469 55 K HA 0.806 5.126 4.320 -0.000 0.000 0.268 55 K C -1.532 174.918 176.600 -0.250 0.000 1.027 55 K CA -0.633 55.364 56.287 -0.482 0.000 0.893 55 K CB 2.245 34.057 32.500 -1.146 0.000 1.460 55 K HN 0.852 nan 8.250 nan 0.000 0.449 56 D N -0.944 119.354 120.400 -0.170 0.000 2.621 56 D HA 0.123 4.763 4.640 -0.000 0.000 0.255 56 D C 0.462 176.682 176.300 -0.133 0.000 1.122 56 D CA -0.872 53.059 54.000 -0.117 0.000 1.096 56 D CB 0.922 41.713 40.800 -0.014 0.000 1.282 56 D HN 0.668 nan 8.370 nan 0.000 0.619 57 K N -0.788 119.550 120.400 -0.103 0.000 2.442 57 K HA -0.025 4.295 4.320 -0.000 0.000 0.198 57 K C 0.628 177.194 176.600 -0.058 0.000 1.042 57 K CA 0.573 56.808 56.287 -0.087 0.000 0.958 57 K CB -0.055 32.399 32.500 -0.078 0.000 0.766 57 K HN 0.045 nan 8.250 nan 0.000 0.474 58 K N 1.473 121.848 120.400 -0.042 0.000 2.410 58 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 58 K C -0.539 176.053 176.600 -0.013 0.000 1.023 58 K CA 0.136 56.413 56.287 -0.017 0.000 1.149 58 K CB 0.105 32.606 32.500 0.001 0.000 0.859 58 K HN 0.225 nan 8.250 nan 0.000 0.514 59 D N 1.523 121.891 120.400 -0.054 0.000 2.837 59 D HA -0.215 4.425 4.640 -0.000 0.000 0.230 59 D C 0.008 176.312 176.300 0.005 0.000 1.152 59 D CA 0.860 54.831 54.000 -0.048 0.000 0.736 59 D CB -0.931 39.924 40.800 0.093 0.000 1.084 59 D HN 0.413 nan 8.370 nan 0.000 0.429 60 Q N 0.108 119.870 119.800 -0.064 0.000 2.294 60 Q HA 0.294 4.634 4.340 -0.000 0.000 0.257 60 Q C -0.859 175.007 176.000 -0.224 0.000 0.955 60 Q CA -0.399 55.350 55.803 -0.090 0.000 0.936 60 Q CB 0.610 29.292 28.738 -0.093 0.000 1.188 60 Q HN 0.077 nan 8.270 nan 0.000 0.420 61 Y N 3.346 123.480 120.300 -0.276 0.000 2.334 61 Y HA 0.454 5.004 4.550 -0.000 0.000 0.328 61 Y C -0.703 174.898 175.900 -0.499 0.000 1.130 61 Y CA -0.218 57.732 58.100 -0.250 0.000 1.163 61 Y CB 0.957 39.367 38.460 -0.085 0.000 1.207 61 Y HN 0.516 nan 8.280 nan 0.000 0.471 62 F N 0.437 120.337 119.950 -0.084 0.000 2.599 62 F HA 0.642 5.169 4.527 -0.000 0.000 0.311 62 F C -0.920 174.803 175.800 -0.129 0.000 1.076 62 F CA -1.256 56.677 58.000 -0.110 0.000 0.937 62 F CB 1.550 40.491 39.000 -0.097 0.000 1.282 62 F HN -0.017 nan 8.300 nan 0.000 0.460 63 V N 3.781 123.655 119.914 -0.066 0.000 2.409 63 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 63 V C -0.497 175.598 176.094 0.002 0.000 1.020 63 V CA -0.720 61.528 62.300 -0.086 0.000 0.848 63 V CB 1.664 33.230 31.823 -0.429 0.000 0.990 63 V HN 0.500 nan 8.190 nan 0.000 0.430 64 L N 4.621 125.882 121.223 0.064 0.000 2.265 64 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 64 L C 0.133 177.049 176.870 0.077 0.000 1.033 64 L CA -0.153 54.726 54.840 0.065 0.000 0.814 64 L CB 1.375 43.455 42.059 0.034 0.000 1.203 64 L HN 0.520 nan 8.230 nan 0.000 0.423 65 T N 3.453 118.062 114.554 0.091 0.000 2.758 65 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 65 T C -0.023 174.709 174.700 0.054 0.000 0.981 65 T CA -0.468 61.680 62.100 0.080 0.000 0.965 65 T CB 1.678 70.607 68.868 0.102 0.000 0.927 65 T HN 0.448 nan 8.240 nan 0.000 0.448 66 V N 0.780 120.718 119.914 0.041 0.000 3.141 66 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 66 V C -0.283 175.826 176.094 0.026 0.000 1.157 66 V CA -1.392 60.926 62.300 0.031 0.000 1.041 66 V CB 1.748 33.588 31.823 0.028 0.000 1.071 66 V HN 0.760 nan 8.190 nan 0.000 0.441 67 E N 0.456 120.670 120.200 0.024 0.000 2.398 67 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 67 E C 0.678 177.298 176.600 0.034 0.000 1.046 67 E CA 0.420 56.837 56.400 0.029 0.000 0.908 67 E CB 1.188 30.903 29.700 0.026 0.000 0.963 67 E HN 0.905 nan 8.360 nan 0.000 0.431 68 E N 2.528 122.757 120.200 0.047 0.000 2.130 68 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 68 E C 0.708 177.322 176.600 0.024 0.000 0.998 68 E CA 1.634 58.057 56.400 0.039 0.000 0.806 68 E CB 0.083 29.809 29.700 0.044 0.000 0.738 68 E HN 0.386 nan 8.360 nan 0.000 0.459 69 N N 0.097 118.810 118.700 0.022 0.000 2.322 69 N HA 0.159 4.899 4.740 -0.000 0.000 0.194 69 N C -0.473 175.045 175.510 0.014 0.000 1.126 69 N CA 0.618 53.677 53.050 0.015 0.000 0.845 69 N CB 0.480 38.974 38.487 0.011 0.000 0.976 69 N HN 0.195 nan 8.380 nan 0.000 0.475 70 A N 0.528 123.359 122.820 0.017 0.000 2.332 70 A HA 0.484 4.804 4.320 -0.000 0.000 0.258 70 A C 0.163 177.756 177.584 0.014 0.000 1.087 70 A CA -0.177 51.869 52.037 0.015 0.000 0.802 70 A CB 0.729 19.739 19.000 0.016 0.000 1.042 70 A HN -0.026 nan 8.150 nan 0.000 0.489 71 V N 1.707 121.627 119.914 0.011 0.000 2.540 71 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 71 V C -0.342 175.757 176.094 0.007 0.000 1.035 71 V CA -0.538 61.768 62.300 0.010 0.000 0.873 71 V CB 1.495 33.323 31.823 0.008 0.000 0.992 71 V HN 0.634 nan 8.190 nan 0.000 0.428 72 V N 2.853 122.773 119.914 0.009 0.000 2.435 72 V HA 0.352 4.472 4.120 -0.000 0.000 0.290 72 V C -0.147 175.949 176.094 0.004 0.000 1.030 72 V CA -0.516 61.786 62.300 0.004 0.000 0.881 72 V CB 1.919 33.744 31.823 0.005 0.000 0.983 72 V HN 0.932 nan 8.190 nan 0.000 0.445 73 D N 3.944 124.344 120.400 -0.001 0.000 2.402 73 D HA 0.198 4.838 4.640 -0.000 0.000 0.235 73 D C 0.974 177.279 176.300 0.010 0.000 1.226 73 D CA 0.039 54.041 54.000 0.003 0.000 0.918 73 D CB 0.767 41.565 40.800 -0.003 0.000 1.043 73 D HN 0.466 nan 8.370 nan 0.000 0.506 74 L N 2.981 124.214 121.223 0.016 0.000 2.362 74 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 74 L C 2.126 179.019 176.870 0.038 0.000 1.134 74 L CA 0.690 55.542 54.840 0.021 0.000 0.807 74 L CB -0.097 41.976 42.059 0.024 0.000 0.927 74 L HN 0.310 nan 8.230 nan 0.000 0.447 75 K N -0.297 120.128 120.400 0.042 0.000 2.296 75 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 75 K C 1.924 178.614 176.600 0.150 0.000 1.048 75 K CA 1.426 57.752 56.287 0.065 0.000 0.966 75 K CB 0.129 32.653 32.500 0.040 0.000 0.754 75 K HN 0.368 nan 8.250 nan 0.000 0.466 76 S N -1.074 114.682 115.700 0.094 0.000 2.604 76 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 76 S C 1.611 176.140 174.600 -0.118 0.000 1.043 76 S CA -0.332 57.862 58.200 -0.010 0.000 0.997 76 S CB 0.314 63.484 63.200 -0.050 0.000 0.956 76 S HN 0.019 nan 8.310 nan 0.000 0.535 77 V N 4.556 124.460 119.914 -0.017 0.000 2.594 77 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 77 V C 2.753 178.768 176.094 -0.132 0.000 1.069 77 V CA 2.337 64.589 62.300 -0.081 0.000 1.082 77 V CB -0.978 30.808 31.823 -0.061 0.000 0.680 77 V HN 0.840 nan 8.190 nan 0.000 0.469 78 H N 0.365 119.341 119.070 -0.157 0.000 2.426 78 H HA -0.225 4.331 4.556 -0.000 0.000 0.298 78 H C 2.024 177.269 175.328 -0.140 0.000 1.107 78 H CA 1.980 57.915 56.048 -0.190 0.000 1.298 78 H CB -0.575 29.097 29.762 -0.149 0.000 1.377 78 H HN 0.435 nan 8.280 nan 0.000 0.519 79 K N 0.252 120.285 120.400 -0.612 0.000 2.097 79 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 79 K C 2.353 178.835 176.600 -0.197 0.000 1.050 79 K CA 1.666 57.719 56.287 -0.390 0.000 0.938 79 K CB 0.062 32.307 32.500 -0.423 0.000 0.718 79 K HN 0.272 nan 8.250 nan 0.000 0.442 80 T N 1.882 116.328 114.554 -0.179 0.000 2.777 80 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 80 T C 1.806 176.452 174.700 -0.090 0.000 1.040 80 T CA 1.293 63.327 62.100 -0.111 0.000 1.141 80 T CB -0.136 68.674 68.868 -0.096 0.000 0.868 80 T HN 0.383 nan 8.240 nan 0.000 0.444 81 I N -1.328 119.161 120.570 -0.136 0.000 3.793 81 I HA 0.474 4.644 4.170 -0.000 0.000 0.315 81 I C 1.359 177.439 176.117 -0.062 0.000 1.275 81 I CA 0.197 61.419 61.300 -0.131 0.000 1.214 81 I CB -0.425 37.379 38.000 -0.326 0.000 1.018 81 I HN 0.312 nan 8.210 nan 0.000 0.439 82 G N 1.774 110.544 108.800 -0.049 0.000 2.149 82 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 82 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 82 G C 0.315 175.264 174.900 0.082 0.000 1.018 82 G CA 0.069 45.188 45.100 0.030 0.000 0.728 82 G HN 0.923 nan 8.290 nan 0.000 0.508 83 A N -0.479 122.343 122.820 0.004 0.000 2.287 83 A HA 0.882 5.202 4.320 -0.000 0.000 0.273 83 A C 1.598 179.236 177.584 0.089 0.000 1.091 83 A CA 0.732 52.809 52.037 0.066 0.000 0.817 83 A CB 0.708 19.624 19.000 -0.140 0.000 1.069 83 A HN 1.704 nan 8.150 nan 0.000 0.492 84 A N 0.042 122.908 122.820 0.077 0.000 2.169 84 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 84 A C 1.007 178.592 177.584 0.002 0.000 1.153 84 A CA 1.309 53.372 52.037 0.043 0.000 0.756 84 A CB -0.606 18.411 19.000 0.028 0.000 0.813 84 A HN 1.996 nan 8.150 nan 0.000 0.471 85 S N -1.861 113.802 115.700 -0.062 0.000 2.636 85 S HA 0.477 4.947 4.470 -0.000 0.000 0.266 85 S C -0.493 173.770 174.600 -0.562 0.000 1.147 85 S CA -0.822 57.241 58.200 -0.230 0.000 0.815 85 S CB 0.571 63.666 63.200 -0.173 0.000 1.119 85 S HN 0.445 nan 8.310 nan 0.000 0.470 86 R N 0.931 120.913 120.500 -0.864 0.000 2.566 86 R HA 0.287 4.627 4.340 -0.000 0.000 0.273 86 R C 0.397 176.498 176.300 -0.332 0.000 0.981 86 R CA 0.273 55.932 56.100 -0.734 0.000 1.091 86 R CB -0.140 29.910 30.300 -0.416 0.000 0.924 86 R HN 0.773 nan 8.270 nan 0.000 0.411 87 V N 1.671 121.458 119.914 -0.212 0.000 2.953 87 V HA 0.526 4.646 4.120 -0.000 0.000 0.304 87 V C -0.037 175.979 176.094 -0.129 0.000 1.073 87 V CA -0.442 61.762 62.300 -0.159 0.000 1.064 87 V CB 1.622 33.363 31.823 -0.136 0.000 1.047 87 V HN 0.881 nan 8.190 nan 0.000 0.478 88 S N 2.512 118.118 115.700 -0.155 0.000 2.568 88 S HA 0.777 5.247 4.470 -0.000 0.000 0.293 88 S C -0.488 174.027 174.600 -0.142 0.000 1.089 88 S CA -0.761 57.340 58.200 -0.164 0.000 0.945 88 S CB 1.524 64.566 63.200 -0.264 0.000 1.077 88 S HN 1.308 nan 8.310 nan 0.000 0.485 89 F N 0.715 120.629 119.950 -0.060 0.000 2.518 89 F HA 0.676 5.203 4.527 -0.000 0.000 0.359 89 F C 0.696 176.476 175.800 -0.034 0.000 1.118 89 F CA -0.704 57.279 58.000 -0.029 0.000 1.287 89 F CB -0.358 38.662 39.000 0.034 0.000 1.132 89 F HN 0.791 nan 8.300 nan 0.000 0.587 90 G N 3.274 112.138 108.800 0.107 0.000 2.403 90 G HA2 0.435 4.395 3.960 -0.000 0.000 0.259 90 G HA3 0.435 4.395 3.960 -0.000 0.000 0.259 90 G C -0.371 174.867 174.900 0.565 0.000 1.244 90 G CA -0.863 44.319 45.100 0.137 0.000 0.849 90 G HN 0.681 nan 8.290 nan 0.000 0.532 91 R N 2.266 123.017 120.500 0.419 0.000 2.560 91 R HA 0.335 4.675 4.340 -0.000 0.000 0.270 91 R C -1.290 175.203 176.300 0.322 0.000 1.074 91 R CA -2.066 54.263 56.100 0.380 0.000 1.140 91 R CB 0.385 30.810 30.300 0.208 0.000 1.073 91 R HN 0.247 nan 8.270 nan 0.000 0.527 92 P HA -0.179 nan 4.420 nan 0.000 0.216 92 P C 0.701 178.011 177.300 0.016 0.000 1.150 92 P CA 1.047 64.202 63.100 0.091 0.000 0.843 92 P CB 0.290 32.031 31.700 0.069 0.000 0.787 93 E N -0.214 119.997 120.200 0.018 0.000 2.038 93 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 93 E C 2.026 178.540 176.600 -0.142 0.000 1.000 93 E CA 1.219 57.590 56.400 -0.048 0.000 0.803 93 E CB -0.948 28.732 29.700 -0.035 0.000 0.750 93 E HN 0.370 nan 8.360 nan 0.000 0.448 94 K N -0.541 119.771 120.400 -0.148 0.000 2.148 94 K HA 0.071 4.391 4.320 -0.000 0.000 0.204 94 K C 2.258 178.632 176.600 -0.378 0.000 1.050 94 K CA 0.990 57.023 56.287 -0.425 0.000 0.942 94 K CB -0.393 31.878 32.500 -0.381 0.000 0.724 94 K HN 0.267 nan 8.250 nan 0.000 0.446 95 M N 0.477 119.952 119.600 -0.208 0.000 2.117 95 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 95 M C 2.060 178.150 176.300 -0.351 0.000 1.065 95 M CA 1.276 56.205 55.300 -0.620 0.000 1.114 95 M CB -0.055 32.168 32.600 -0.628 0.000 1.361 95 M HN 0.036 nan 8.290 nan 0.000 0.408 96 L N 0.551 121.647 121.223 -0.212 0.000 2.027 96 L HA -0.175 4.164 4.340 -0.000 0.000 0.206 96 L C 2.216 179.012 176.870 -0.123 0.000 1.074 96 L CA 2.057 56.816 54.840 -0.136 0.000 0.745 96 L CB -0.864 41.139 42.059 -0.093 0.000 0.898 96 L HN 0.416 nan 8.230 nan 0.000 0.433 97 E N -1.609 118.478 120.200 -0.189 0.000 2.058 97 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 97 E C 1.975 178.574 176.600 -0.001 0.000 0.997 97 E CA 1.763 58.063 56.400 -0.165 0.000 0.801 97 E CB -0.168 29.333 29.700 -0.332 0.000 0.746 97 E HN 0.570 nan 8.360 nan 0.000 0.450 98 Y N -0.285 119.970 120.300 -0.075 0.000 2.262 98 Y HA 0.095 4.645 4.550 -0.000 0.000 0.295 98 Y C 2.081 177.970 175.900 -0.019 0.000 1.121 98 Y CA 0.570 58.648 58.100 -0.037 0.000 1.144 98 Y CB -0.136 38.311 38.460 -0.021 0.000 1.043 98 Y HN 0.036 nan 8.280 nan 0.000 0.528 99 L N -1.559 119.711 121.223 0.079 0.000 2.590 99 L HA 0.312 4.652 4.340 -0.000 0.000 0.227 99 L C 1.400 178.274 176.870 0.008 0.000 1.099 99 L CA 0.567 55.432 54.840 0.042 0.000 0.872 99 L CB -0.161 41.870 42.059 -0.046 0.000 1.088 99 L HN 0.363 nan 8.230 nan 0.000 0.479 100 G N 1.766 110.553 108.800 -0.022 0.000 2.198 100 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 100 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 100 G C 0.108 174.990 174.900 -0.031 0.000 1.025 100 G CA 0.479 45.565 45.100 -0.024 0.000 0.769 100 G HN 0.312 nan 8.290 nan 0.000 0.507 101 V N -3.220 116.661 119.914 -0.055 0.000 3.040 101 V HA 0.946 5.066 4.120 -0.000 0.000 0.312 101 V C 0.456 176.512 176.094 -0.062 0.000 1.115 101 V CA -0.566 61.708 62.300 -0.044 0.000 0.998 101 V CB 2.035 33.841 31.823 -0.027 0.000 1.042 101 V HN 1.526 nan 8.190 nan 0.000 0.433 102 V N -1.235 118.660 119.914 -0.031 0.000 3.103 102 V HA 0.815 4.934 4.120 -0.000 0.000 0.318 102 V C -2.742 173.353 176.094 0.002 0.000 1.114 102 V CA -2.838 59.449 62.300 -0.021 0.000 1.020 102 V CB 1.222 33.040 31.823 -0.008 0.000 1.085 102 V HN 0.824 nan 8.190 nan 0.000 0.446 103 P HA 0.288 nan 4.420 nan 0.000 0.263 103 P C 0.946 178.282 177.300 0.060 0.000 1.175 103 P CA 2.043 65.163 63.100 0.035 0.000 0.761 103 P CB 0.542 32.260 31.700 0.029 0.000 0.794 104 G N 1.901 110.751 108.800 0.083 0.000 2.225 104 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 104 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 104 G C 0.736 175.690 174.900 0.089 0.000 0.988 104 G CA 0.377 45.549 45.100 0.120 0.000 0.625 104 G HN 0.522 nan 8.290 nan 0.000 0.527 105 S N -0.356 115.387 115.700 0.072 0.000 3.009 105 S HA 0.419 4.889 4.470 -0.000 0.000 0.254 105 S C 0.492 175.152 174.600 0.100 0.000 1.004 105 S CA 0.180 58.417 58.200 0.062 0.000 1.119 105 S CB 1.305 64.513 63.200 0.014 0.000 1.075 105 S HN 0.587 nan 8.310 nan 0.000 0.618 106 V N 2.526 122.500 119.914 0.100 0.000 2.655 106 V HA 0.452 4.572 4.120 -0.000 0.000 0.300 106 V C 0.584 176.755 176.094 0.128 0.000 1.044 106 V CA 0.442 62.793 62.300 0.084 0.000 1.095 106 V CB 1.175 33.036 31.823 0.064 0.000 0.952 106 V HN 0.388 nan 8.190 nan 0.000 0.485 107 T N 2.590 117.215 114.554 0.119 0.000 2.982 107 T HA 0.248 4.598 4.350 -0.000 0.000 0.321 107 T C 0.333 175.099 174.700 0.110 0.000 1.229 107 T CA 0.048 62.220 62.100 0.121 0.000 1.044 107 T CB 1.792 70.779 68.868 0.198 0.000 1.184 107 T HN 0.347 nan 8.240 nan 0.000 0.477 108 V N 4.260 124.177 119.914 0.005 0.000 2.720 108 V HA 0.042 4.162 4.120 -0.000 0.000 0.256 108 V C 1.724 177.817 176.094 -0.001 0.000 1.082 108 V CA 1.813 64.132 62.300 0.032 0.000 1.101 108 V CB -0.948 30.805 31.823 -0.117 0.000 0.693 108 V HN 0.889 nan 8.190 nan 0.000 0.479 109 F N 1.294 121.285 119.950 0.069 0.000 2.546 109 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 109 F C 2.297 178.173 175.800 0.125 0.000 1.120 109 F CA 0.858 58.866 58.000 0.012 0.000 1.456 109 F CB -1.221 37.661 39.000 -0.197 0.000 1.088 109 F HN 0.271 nan 8.300 nan 0.000 0.572 110 G N -0.254 108.699 108.800 0.254 0.000 2.535 110 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 110 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 110 G C 1.930 176.921 174.900 0.150 0.000 1.122 110 G CA 0.674 45.880 45.100 0.177 0.000 0.769 110 G HN 0.420 nan 8.290 nan 0.000 0.549 111 A N 0.915 123.776 122.820 0.068 0.000 1.986 111 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 111 A C 2.260 179.732 177.584 -0.187 0.000 1.171 111 A CA 1.351 53.176 52.037 -0.352 0.000 0.640 111 A CB -0.360 17.980 19.000 -1.101 0.000 0.811 111 A HN 0.449 nan 8.150 nan 0.000 0.451 112 I N -0.331 120.228 120.570 -0.018 0.000 2.567 112 I HA -0.224 3.946 4.170 -0.000 0.000 0.257 112 I C 1.311 177.379 176.117 -0.081 0.000 1.184 112 I CA 1.277 62.510 61.300 -0.111 0.000 1.451 112 I CB -0.158 37.807 38.000 -0.058 0.000 1.089 112 I HN 0.311 nan 8.210 nan 0.000 0.441 113 N N 0.424 119.122 118.700 -0.003 0.000 2.422 113 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 113 N C 0.328 175.874 175.510 0.060 0.000 1.080 113 N CA 0.480 53.539 53.050 0.015 0.000 0.893 113 N CB -0.200 38.302 38.487 0.025 0.000 0.973 113 N HN 0.288 nan 8.380 nan 0.000 0.456 114 D N 0.950 121.415 120.400 0.108 0.000 2.713 114 D HA 0.040 4.680 4.640 -0.000 0.000 0.229 114 D C 1.111 177.492 176.300 0.135 0.000 1.136 114 D CA -0.084 54.019 54.000 0.172 0.000 1.010 114 D CB -0.080 40.894 40.800 0.289 0.000 1.084 114 D HN 0.165 nan 8.370 nan 0.000 0.495 115 T N -1.501 113.086 114.554 0.054 0.000 2.915 115 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 115 T C 1.706 176.392 174.700 -0.023 0.000 1.071 115 T CA 0.739 62.841 62.100 0.004 0.000 1.132 115 T CB -0.012 68.852 68.868 -0.008 0.000 0.878 115 T HN 0.213 nan 8.240 nan 0.000 0.479 116 A N 1.129 123.938 122.820 -0.019 0.000 2.251 116 A HA 0.374 4.694 4.320 -0.000 0.000 0.209 116 A C 1.042 178.563 177.584 -0.106 0.000 1.187 116 A CA -0.224 51.779 52.037 -0.055 0.000 0.823 116 A CB -0.564 18.412 19.000 -0.040 0.000 0.846 116 A HN 0.510 nan 8.150 nan 0.000 0.486 117 R N -0.970 119.471 120.500 -0.099 0.000 3.333 117 R HA -0.166 4.174 4.340 -0.000 0.000 0.256 117 R C 0.258 176.472 176.300 -0.145 0.000 1.010 117 R CA 0.732 56.739 56.100 -0.155 0.000 0.680 117 R CB -1.564 28.567 30.300 -0.280 0.000 1.102 117 R HN 0.500 nan 8.270 nan 0.000 0.440 118 Q N -0.477 119.182 119.800 -0.236 0.000 2.424 118 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 118 Q C 0.592 176.417 176.000 -0.293 0.000 0.933 118 Q CA 0.757 56.308 55.803 -0.420 0.000 0.929 118 Q CB 0.789 28.891 28.738 -1.061 0.000 1.037 118 Q HN 0.276 nan 8.270 nan 0.000 0.511 119 V N 1.314 121.178 119.914 -0.083 0.000 2.459 119 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 119 V C 0.041 176.171 176.094 0.060 0.000 1.029 119 V CA -0.529 61.756 62.300 -0.025 0.000 0.874 119 V CB 1.929 33.771 31.823 0.032 0.000 0.985 119 V HN -0.074 nan 8.190 nan 0.000 0.438 120 T N 5.670 120.126 114.554 -0.163 0.000 2.743 120 T HA 0.517 4.867 4.350 -0.000 0.000 0.293 120 T C -0.477 174.238 174.700 0.025 0.000 0.945 120 T CA 0.099 62.181 62.100 -0.029 0.000 1.030 120 T CB 0.001 68.715 68.868 -0.256 0.000 0.912 120 T HN 0.291 nan 8.240 nan 0.000 0.483 121 F N 2.793 122.829 119.950 0.143 0.000 2.411 121 F HA 0.463 4.991 4.527 0.000 0.000 0.350 121 F C 0.258 176.146 175.800 0.146 0.000 1.114 121 F CA -0.766 57.314 58.000 0.134 0.000 1.135 121 F CB 1.008 40.048 39.000 0.067 0.000 1.120 121 F HN 0.173 nan 8.300 nan 0.000 0.495 122 V N 5.598 125.658 119.914 0.242 0.000 2.448 122 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 122 V C -0.256 175.928 176.094 0.151 0.000 1.025 122 V CA -0.847 61.561 62.300 0.181 0.000 0.859 122 V CB 1.752 33.654 31.823 0.132 0.000 0.988 122 V HN 0.498 nan 8.190 nan 0.000 0.431 123 L N 3.390 124.689 121.223 0.126 0.000 2.287 123 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 123 L C -0.037 176.870 176.870 0.063 0.000 1.022 123 L CA -0.582 54.315 54.840 0.095 0.000 0.814 123 L CB 1.543 43.655 42.059 0.088 0.000 1.217 123 L HN 0.588 nan 8.230 nan 0.000 0.420 124 D N 1.269 121.698 120.400 0.048 0.000 2.458 124 D HA -0.006 4.634 4.640 -0.000 0.000 0.243 124 D C 1.039 177.356 176.300 0.028 0.000 1.146 124 D CA 0.393 54.412 54.000 0.032 0.000 0.877 124 D CB 1.256 42.071 40.800 0.025 0.000 1.176 124 D HN 0.450 nan 8.370 nan 0.000 0.461 125 S N 2.303 118.016 115.700 0.023 0.000 2.382 125 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 125 S C 1.169 175.779 174.600 0.017 0.000 1.027 125 S CA 0.907 59.120 58.200 0.020 0.000 0.991 125 S CB -0.124 63.086 63.200 0.016 0.000 0.823 125 S HN 0.589 nan 8.310 nan 0.000 0.469 126 D N 1.306 121.714 120.400 0.014 0.000 2.117 126 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 126 D C 1.878 178.186 176.300 0.013 0.000 0.987 126 D CA 0.468 54.475 54.000 0.012 0.000 0.829 126 D CB -0.515 40.292 40.800 0.011 0.000 0.961 126 D HN 0.222 nan 8.370 nan 0.000 0.460 127 L N 0.602 121.834 121.223 0.015 0.000 2.043 127 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 127 L C 1.899 178.774 176.870 0.009 0.000 1.075 127 L CA 1.530 56.377 54.840 0.011 0.000 0.752 127 L CB -0.414 41.654 42.059 0.013 0.000 0.891 127 L HN 0.035 nan 8.230 nan 0.000 0.432 128 L N -0.665 120.567 121.223 0.015 0.000 2.610 128 L HA -0.011 4.329 4.340 -0.000 0.000 0.232 128 L C 1.930 178.808 176.870 0.013 0.000 1.149 128 L CA 0.031 54.880 54.840 0.016 0.000 0.872 128 L CB -0.569 41.503 42.059 0.023 0.000 0.992 128 L HN 0.253 nan 8.230 nan 0.000 0.447 129 E N 0.364 120.571 120.200 0.011 0.000 2.427 129 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 129 E C 0.144 176.749 176.600 0.008 0.000 1.028 129 E CA 0.174 56.580 56.400 0.010 0.000 0.864 129 E CB -0.262 29.444 29.700 0.010 0.000 0.813 129 E HN 0.544 nan 8.360 nan 0.000 0.514 130 N N 1.318 120.021 118.700 0.005 0.000 2.520 130 N HA -0.020 4.720 4.740 -0.000 0.000 0.273 130 N C 0.980 176.491 175.510 0.001 0.000 1.155 130 N CA -0.020 53.031 53.050 0.001 0.000 0.967 130 N CB 1.081 39.564 38.487 -0.007 0.000 1.092 130 N HN 0.037 nan 8.380 nan 0.000 0.457 131 E N 2.174 122.375 120.200 0.002 0.000 2.085 131 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 131 E C -0.308 176.293 176.600 0.002 0.000 0.994 131 E CA 0.926 57.329 56.400 0.004 0.000 0.801 131 E CB 0.247 29.950 29.700 0.004 0.000 0.743 131 E HN 0.465 nan 8.360 nan 0.000 0.453 132 L N 0.741 121.960 121.223 -0.008 0.000 2.342 132 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 132 L C -0.516 176.328 176.870 -0.042 0.000 1.008 132 L CA -1.170 53.660 54.840 -0.016 0.000 0.818 132 L CB 2.043 44.091 42.059 -0.019 0.000 1.296 132 L HN -0.095 nan 8.230 nan 0.000 0.427 133 V N -1.375 118.510 119.914 -0.049 0.000 3.007 133 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 133 V C -1.080 174.949 176.094 -0.109 0.000 1.120 133 V CA -0.689 61.555 62.300 -0.093 0.000 0.980 133 V CB 2.224 34.005 31.823 -0.071 0.000 1.033 133 V HN 0.767 nan 8.190 nan 0.000 0.429 134 N N 0.972 119.552 118.700 -0.200 0.000 2.240 134 N HA 0.860 5.600 4.740 -0.000 0.000 0.302 134 N C -0.344 175.096 175.510 -0.117 0.000 1.106 134 N CA 0.034 52.976 53.050 -0.181 0.000 0.778 134 N CB 2.517 40.720 38.487 -0.473 0.000 1.431 134 N HN 1.337 nan 8.380 nan 0.000 0.479 135 G N -0.034 108.776 108.800 0.018 0.000 2.646 135 G HA2 0.255 4.215 3.960 -0.000 0.000 0.291 135 G HA3 0.255 4.215 3.960 -0.000 0.000 0.291 135 G C -1.529 173.477 174.900 0.176 0.000 1.445 135 G CA -0.549 44.556 45.100 0.007 0.000 0.814 135 G HN 0.453 nan 8.290 nan 0.000 0.495 136 H N 1.065 120.276 119.070 0.236 0.000 2.722 136 H HA 0.257 4.813 4.556 -0.000 0.000 0.328 136 H C -1.790 173.654 175.328 0.193 0.000 1.067 136 H CA -1.450 54.710 56.048 0.187 0.000 1.447 136 H CB 1.883 31.716 29.762 0.118 0.000 1.469 136 H HN 0.201 nan 8.280 nan 0.000 0.544 137 P HA 0.094 nan 4.420 nan 0.000 0.218 137 P C -0.010 177.172 177.300 -0.196 0.000 1.793 137 P CA -0.039 62.917 63.100 -0.241 0.000 0.941 137 P CB -0.360 31.087 31.700 -0.422 0.000 1.919 138 L N -2.417 118.799 121.223 -0.012 0.000 4.351 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.410 138 L C 0.148 176.989 176.870 -0.048 0.000 1.150 138 L CA 0.552 55.374 54.840 -0.030 0.000 0.961 138 L CB -2.558 39.445 42.059 -0.094 0.000 2.130 138 L HN 0.364 nan 8.230 nan 0.000 0.787 139 S N -0.066 115.611 115.700 -0.038 0.000 2.543 139 S HA 0.518 4.988 4.470 -0.000 0.000 0.273 139 S C 0.428 174.926 174.600 -0.170 0.000 1.152 139 S CA -0.158 57.992 58.200 -0.085 0.000 0.910 139 S CB 1.183 64.334 63.200 -0.082 0.000 1.105 139 S HN 0.346 nan 8.310 nan 0.000 0.465 140 N N 2.421 120.950 118.700 -0.286 0.000 2.383 140 N HA 0.028 4.768 4.740 -0.000 0.000 0.192 140 N C 0.164 175.412 175.510 -0.436 0.000 1.141 140 N CA 0.174 52.856 53.050 -0.612 0.000 0.851 140 N CB -0.082 38.098 38.487 -0.512 0.000 0.976 140 N HN 0.656 nan 8.380 nan 0.000 0.465 141 D N -1.014 119.186 120.400 -0.334 0.000 2.427 141 D HA 0.109 4.749 4.640 -0.000 0.000 0.224 141 D C -0.463 175.480 176.300 -0.596 0.000 1.157 141 D CA -0.088 53.651 54.000 -0.434 0.000 0.828 141 D CB -0.025 40.643 40.800 -0.220 0.000 0.974 141 D HN 0.260 nan 8.370 nan 0.000 0.498 142 Q N -0.856 118.693 119.800 -0.418 0.000 2.377 142 Q HA 0.533 4.873 4.340 -0.000 0.000 0.279 142 Q C -1.324 174.851 176.000 0.290 0.000 1.049 142 Q CA -0.658 55.070 55.803 -0.125 0.000 0.825 142 Q CB 2.551 31.314 28.738 0.041 0.000 1.401 142 Q HN -0.098 nan 8.270 nan 0.000 0.404 143 T N 1.358 116.148 114.554 0.393 0.000 2.879 143 T HA 0.519 4.869 4.350 -0.000 0.000 0.290 143 T C -0.883 173.964 174.700 0.244 0.000 0.993 143 T CA -0.450 61.878 62.100 0.379 0.000 0.975 143 T CB 1.551 70.654 68.868 0.392 0.000 0.981 143 T HN 0.406 nan 8.240 nan 0.000 0.439 144 T N 3.019 117.705 114.554 0.220 0.000 2.797 144 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 144 T C -0.129 174.674 174.700 0.172 0.000 0.991 144 T CA -0.532 61.686 62.100 0.196 0.000 0.979 144 T CB 1.261 70.242 68.868 0.188 0.000 0.943 144 T HN 0.494 nan 8.240 nan 0.000 0.444 145 T N 4.573 119.203 114.554 0.126 0.000 2.771 145 T HA 0.680 5.030 4.350 -0.000 0.000 0.281 145 T C 0.145 174.913 174.700 0.114 0.000 0.982 145 T CA -0.596 61.553 62.100 0.081 0.000 0.978 145 T CB 0.152 69.040 68.868 0.035 0.000 0.930 145 T HN 0.613 nan 8.240 nan 0.000 0.447 146 I N -0.388 120.251 120.570 0.115 0.000 3.145 146 I HA 0.936 5.106 4.170 -0.000 0.000 0.313 146 I C -0.101 176.055 176.117 0.065 0.000 1.122 146 I CA -1.851 59.517 61.300 0.114 0.000 0.987 146 I CB 1.650 39.754 38.000 0.174 0.000 1.236 146 I HN 0.595 nan 8.210 nan 0.000 0.453 147 A N 2.050 124.905 122.820 0.059 0.000 2.445 147 A HA 0.329 4.649 4.320 -0.000 0.000 0.242 147 A C 1.367 178.976 177.584 0.042 0.000 1.075 147 A CA 0.273 52.334 52.037 0.039 0.000 0.777 147 A CB 0.209 19.232 19.000 0.037 0.000 1.013 147 A HN 1.032 nan 8.150 nan 0.000 0.493 148 S N 2.091 117.807 115.700 0.026 0.000 2.370 148 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 148 S C 1.531 176.155 174.600 0.040 0.000 1.033 148 S CA 1.723 59.938 58.200 0.025 0.000 1.011 148 S CB -0.444 62.765 63.200 0.014 0.000 0.852 148 S HN 0.753 nan 8.310 nan 0.000 0.457 149 K N 1.022 121.446 120.400 0.040 0.000 2.147 149 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 149 K C 1.628 178.266 176.600 0.065 0.000 1.049 149 K CA 1.396 57.711 56.287 0.046 0.000 0.936 149 K CB -0.265 32.256 32.500 0.036 0.000 0.722 149 K HN 0.375 nan 8.250 nan 0.000 0.446 150 D N 0.921 121.366 120.400 0.075 0.000 2.178 150 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 150 D C 1.770 178.169 176.300 0.165 0.000 0.974 150 D CA 0.551 54.617 54.000 0.110 0.000 0.841 150 D CB -0.064 40.800 40.800 0.107 0.000 0.953 150 D HN 0.022 nan 8.370 nan 0.000 0.478 151 L N 0.944 122.247 121.223 0.133 0.000 2.042 151 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 151 L C 2.073 179.051 176.870 0.180 0.000 1.076 151 L CA 1.408 56.340 54.840 0.154 0.000 0.749 151 L CB -0.550 41.535 42.059 0.044 0.000 0.893 151 L HN -0.019 nan 8.230 nan 0.000 0.432 152 I N -0.800 119.838 120.570 0.113 0.000 2.179 152 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 152 I C 2.640 178.812 176.117 0.091 0.000 1.088 152 I CA 1.324 62.677 61.300 0.088 0.000 1.357 152 I CB -0.327 37.712 38.000 0.065 0.000 1.051 152 I HN 0.258 nan 8.210 nan 0.000 0.409 153 R N 0.027 120.590 120.500 0.106 0.000 2.091 153 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 153 R C 2.355 178.730 176.300 0.124 0.000 1.136 153 R CA 1.846 58.001 56.100 0.092 0.000 0.959 153 R CB -0.632 29.716 30.300 0.080 0.000 0.856 153 R HN 0.289 nan 8.270 nan 0.000 0.437 154 F N 1.739 121.734 119.950 0.074 0.000 2.069 154 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 154 F C 1.866 177.747 175.800 0.135 0.000 1.113 154 F CA 1.445 59.530 58.000 0.142 0.000 1.214 154 F CB -0.434 38.690 39.000 0.207 0.000 0.978 154 F HN -0.119 nan 8.300 nan 0.000 0.474 155 L N 0.287 121.394 121.223 -0.194 0.000 2.012 155 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 155 L C 2.496 179.253 176.870 -0.189 0.000 1.073 155 L CA 1.991 56.613 54.840 -0.364 0.000 0.748 155 L CB -0.928 41.022 42.059 -0.182 0.000 0.891 155 L HN 0.192 nan 8.230 nan 0.000 0.431 156 E N 0.042 120.202 120.200 -0.068 0.000 2.097 156 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 156 E C 2.271 178.852 176.600 -0.031 0.000 1.000 156 E CA 1.269 57.653 56.400 -0.028 0.000 0.804 156 E CB -0.239 29.461 29.700 0.001 0.000 0.740 156 E HN 0.527 nan 8.360 nan 0.000 0.454 157 A N 1.107 123.913 122.820 -0.023 0.000 1.972 157 A HA -0.172 4.147 4.320 -0.000 0.000 0.219 157 A C 2.369 180.027 177.584 0.124 0.000 1.169 157 A CA 1.935 54.005 52.037 0.056 0.000 0.635 157 A CB -0.911 18.121 19.000 0.054 0.000 0.810 157 A HN 0.398 nan 8.150 nan 0.000 0.446 158 T N -4.077 110.462 114.554 -0.024 0.000 3.160 158 T HA 0.372 4.722 4.350 -0.000 0.000 0.257 158 T C 1.298 175.969 174.700 -0.049 0.000 1.147 158 T CA 1.077 63.134 62.100 -0.070 0.000 1.064 158 T CB -0.182 68.538 68.868 -0.246 0.000 0.949 158 T HN 1.734 nan 8.240 nan 0.000 0.526 159 G N 1.014 109.762 108.800 -0.088 0.000 2.132 159 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.234 159 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.234 159 G C -0.324 174.359 174.900 -0.361 0.000 0.989 159 G CA -0.108 44.871 45.100 -0.202 0.000 0.676 159 G HN 0.743 nan 8.290 nan 0.000 0.522 160 H N 0.403 119.408 119.070 -0.109 0.000 2.691 160 H HA 0.633 5.189 4.556 -0.000 0.000 0.281 160 H C 0.617 175.923 175.328 -0.037 0.000 1.121 160 H CA 0.201 56.212 56.048 -0.061 0.000 1.254 160 H CB 1.203 30.874 29.762 -0.150 0.000 1.390 160 H HN 0.567 nan 8.280 nan 0.000 0.491 161 A N 5.383 128.243 122.820 0.067 0.000 2.444 161 A HA 0.216 4.536 4.320 -0.000 0.000 0.287 161 A C -2.025 175.629 177.584 0.117 0.000 1.195 161 A CA -1.133 50.944 52.037 0.066 0.000 0.858 161 A CB -0.372 18.652 19.000 0.040 0.000 1.117 161 A HN 0.427 nan 8.150 nan 0.000 0.521 162 P HA 0.275 nan 4.420 nan 0.000 0.275 162 P C -0.693 176.683 177.300 0.127 0.000 1.228 162 P CA -0.134 63.060 63.100 0.157 0.000 0.786 162 P CB 0.795 32.576 31.700 0.134 0.000 0.927 163 L N 2.538 123.849 121.223 0.146 0.000 2.281 163 L HA 0.308 4.648 4.340 -0.000 0.000 0.285 163 L C 0.149 177.077 176.870 0.097 0.000 1.074 163 L CA -0.932 53.976 54.840 0.113 0.000 0.817 163 L CB 1.119 43.254 42.059 0.127 0.000 1.168 163 L HN 0.095 nan 8.230 nan 0.000 0.434 164 V N 6.190 126.147 119.914 0.070 0.000 2.311 164 V HA 0.478 4.598 4.120 -0.000 0.000 0.275 164 V C 0.105 176.224 176.094 0.041 0.000 1.022 164 V CA -0.204 62.130 62.300 0.056 0.000 0.830 164 V CB 1.229 33.081 31.823 0.048 0.000 1.012 164 V HN 0.549 nan 8.190 nan 0.000 0.452 165 L N 3.473 124.718 121.223 0.036 0.000 2.424 165 L HA 0.586 4.925 4.340 -0.000 0.000 0.258 165 L C -0.479 176.398 176.870 0.012 0.000 0.995 165 L CA -1.166 53.686 54.840 0.020 0.000 0.821 165 L CB 2.702 44.770 42.059 0.016 0.000 1.383 165 L HN 0.377 nan 8.230 nan 0.000 0.410 166 K N 1.281 121.682 120.400 0.002 0.000 2.262 166 K HA 0.254 4.574 4.320 -0.000 0.000 0.288 166 K C 0.212 176.805 176.600 -0.011 0.000 1.090 166 K CA -0.126 56.160 56.287 -0.002 0.000 0.918 166 K CB 0.491 32.989 32.500 -0.005 0.000 1.139 166 K HN 0.455 nan 8.250 nan 0.000 0.462 167 V N 0.567 120.476 119.914 -0.008 0.000 3.645 167 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 167 V C 0.446 176.533 176.094 -0.011 0.000 1.356 167 V CA 0.187 62.477 62.300 -0.018 0.000 1.051 167 V CB -0.308 31.503 31.823 -0.019 0.000 0.828 167 V HN 0.543 nan 8.190 nan 0.000 0.441 168 S N 0.876 116.574 115.700 -0.003 0.000 2.601 168 S HA 0.455 4.925 4.470 -0.000 0.000 0.271 168 S C 0.042 174.640 174.600 -0.004 0.000 1.305 168 S CA -0.492 57.708 58.200 0.000 0.000 1.022 168 S CB 1.169 64.373 63.200 0.006 0.000 0.940 168 S HN 0.446 nan 8.310 nan 0.000 0.525 169 E N 0.000 120.199 120.200 -0.002 0.000 2.725 169 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 169 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 169 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 169 E HN 0.000 nan 8.360 nan 0.000 0.440