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 2fda_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 17 V N 4.363 124.308 119.914 0.052 0.000 2.509 17 V HA 0.636 4.755 4.120 -0.001 0.000 0.284 17 V C 1.299 177.412 176.094 0.032 0.000 1.047 17 V CA 0.765 63.093 62.300 0.047 0.000 0.952 17 V CB 1.260 33.113 31.823 0.051 0.000 0.988 17 V HN 1.141 nan 8.190 nan 0.000 0.469 18 G N 3.393 112.205 108.800 0.020 0.000 2.153 18 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.252 18 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.252 18 G C 0.495 175.403 174.900 0.013 0.000 0.994 18 G CA 0.219 45.321 45.100 0.003 0.000 0.698 18 G HN 1.314 nan 8.290 nan 0.000 0.521 19 G N -1.214 107.603 108.800 0.030 0.000 2.568 19 G HA2 0.891 4.850 3.960 -0.001 0.000 0.293 19 G HA3 0.891 4.850 3.960 -0.001 0.000 0.293 19 G C 0.204 175.140 174.900 0.060 0.000 1.347 19 G CA 0.693 45.825 45.100 0.052 0.000 1.039 19 G HN 1.389 nan 8.290 nan 0.000 0.523 20 T N -3.702 110.906 114.554 0.091 0.000 2.887 20 T HA 0.695 5.044 4.350 -0.001 0.000 0.292 20 T C 0.037 174.778 174.700 0.067 0.000 1.087 20 T CA -0.059 62.089 62.100 0.080 0.000 1.009 20 T CB 1.419 70.351 68.868 0.106 0.000 1.203 20 T HN 1.271 nan 8.240 nan 0.000 0.518 21 A N 1.400 124.249 122.820 0.048 0.000 2.511 21 A HA 0.533 4.853 4.320 -0.001 0.000 0.242 21 A C 0.747 178.356 177.584 0.043 0.000 1.069 21 A CA -0.260 51.795 52.037 0.030 0.000 0.763 21 A CB -0.370 18.645 19.000 0.025 0.000 1.001 21 A HN 1.035 nan 8.150 nan 0.000 0.498 22 S N 1.562 117.282 115.700 0.032 0.000 2.601 22 S HA 0.426 4.896 4.470 -0.001 0.000 0.271 22 S C 0.110 174.698 174.600 -0.020 0.000 1.305 22 S CA -0.605 57.631 58.200 0.060 0.000 1.022 22 S CB 0.460 63.746 63.200 0.143 0.000 0.940 22 S HN 0.727 nan 8.310 nan 0.000 0.525 23 V N 4.816 124.673 119.914 -0.096 0.000 2.686 23 V HA 0.309 4.429 4.120 -0.001 0.000 0.295 23 V C 0.989 176.993 176.094 -0.149 0.000 1.055 23 V CA -0.504 61.721 62.300 -0.125 0.000 1.050 23 V CB 0.749 32.467 31.823 -0.174 0.000 0.984 23 V HN 0.907 nan 8.190 nan 0.000 0.482 24 R N 2.812 123.255 120.500 -0.096 0.000 2.504 24 R HA 0.260 4.599 4.340 -0.001 0.000 0.291 24 R C 1.256 177.471 176.300 -0.142 0.000 0.974 24 R CA 1.184 57.236 56.100 -0.081 0.000 1.077 24 R CB -0.267 30.009 30.300 -0.041 0.000 0.926 24 R HN 1.165 nan 8.270 nan 0.000 0.407 25 G N 3.067 111.772 108.800 -0.158 0.000 2.179 25 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.260 25 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.260 25 G C 0.635 175.300 174.900 -0.391 0.000 0.977 25 G CA 0.553 45.528 45.100 -0.208 0.000 0.641 25 G HN 0.780 nan 8.290 nan 0.000 0.533 26 E N -0.878 118.997 120.200 -0.542 0.000 2.085 26 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 26 E C 0.728 176.445 176.600 -1.471 0.000 0.994 26 E CA 1.230 57.025 56.400 -1.010 0.000 0.801 26 E CB -0.052 28.942 29.700 -1.178 0.000 0.743 26 E HN 0.719 nan 8.360 nan 0.000 0.453 27 W N 0.464 121.305 121.300 -0.764 0.000 2.165 27 W HA 0.323 4.982 4.660 -0.001 0.000 0.288 27 W C -1.977 173.874 176.519 -1.114 0.000 0.900 27 W CA -1.711 54.850 57.345 -1.306 0.000 1.914 27 W CB 1.202 30.052 29.460 -1.017 0.000 2.091 27 W HN 0.064 nan 8.180 nan 0.000 0.399 28 P HA -0.154 nan 4.420 nan 0.000 0.230 28 P C 0.869 178.122 177.300 -0.078 0.000 1.158 28 P CA 1.278 64.212 63.100 -0.277 0.000 0.769 28 P CB -0.009 31.603 31.700 -0.148 0.000 0.807 29 W N -0.207 121.112 121.300 0.032 0.000 3.003 29 W HA 0.294 4.953 4.660 -0.001 0.000 0.257 29 W C 0.696 177.271 176.519 0.094 0.000 1.308 29 W CA -0.412 56.959 57.345 0.044 0.000 1.529 29 W CB -1.396 28.076 29.460 0.020 0.000 1.115 29 W HN -0.141 nan 8.180 nan 0.000 0.659 30 Q N 2.963 122.715 119.800 -0.080 0.000 2.297 30 Q HA 0.333 4.672 4.340 -0.001 0.000 0.267 30 Q C -0.277 175.865 176.000 0.237 0.000 1.006 30 Q CA -0.220 55.622 55.803 0.066 0.000 0.896 30 Q CB 1.072 29.747 28.738 -0.106 0.000 1.186 30 Q HN 0.247 nan 8.270 nan 0.000 0.392 31 V N 0.789 120.896 119.914 0.323 0.000 3.074 31 V HA 0.807 4.926 4.120 -0.001 0.000 0.314 31 V C -0.553 175.817 176.094 0.461 0.000 1.117 31 V CA -0.628 61.892 62.300 0.367 0.000 1.014 31 V CB 2.023 34.003 31.823 0.261 0.000 1.057 31 V HN 0.754 nan 8.190 nan 0.000 0.438 32 T N 3.045 117.802 114.554 0.338 0.000 2.770 32 T HA 0.594 4.944 4.350 -0.001 0.000 0.283 32 T C -0.936 173.950 174.700 0.311 0.000 0.988 32 T CA -0.360 61.904 62.100 0.273 0.000 0.957 32 T CB 0.734 69.454 68.868 -0.248 0.000 0.930 32 T HN 0.851 nan 8.240 nan 0.000 0.443 33 L N 6.577 127.930 121.223 0.217 0.000 2.290 33 L HA 0.471 4.810 4.340 -0.001 0.000 0.284 33 L C -0.115 176.834 176.870 0.132 0.000 1.078 33 L CA 0.047 54.971 54.840 0.140 0.000 0.815 33 L CB 0.390 42.459 42.059 0.016 0.000 1.162 33 L HN 0.731 nan 8.230 nan 0.000 0.435 34 H N 2.162 121.237 119.070 0.008 0.000 2.569 34 H HA 0.372 4.927 4.556 -0.001 0.000 0.357 34 H C -0.864 174.434 175.328 -0.049 0.000 1.153 34 H CA -0.740 55.300 56.048 -0.014 0.000 1.193 34 H CB 2.225 32.051 29.762 0.106 0.000 1.602 34 H HN 0.500 nan 8.280 nan 0.000 0.523 35 T N 0.933 115.459 114.554 -0.047 0.000 2.829 35 T HA 0.142 4.492 4.350 -0.001 0.000 0.280 35 T C -0.032 174.644 174.700 -0.041 0.000 0.999 35 T CA -0.774 61.297 62.100 -0.048 0.000 0.983 35 T CB 0.580 69.406 68.868 -0.070 0.000 0.968 35 T HN 0.702 nan 8.240 nan 0.000 0.446 36 T N 4.100 118.630 114.554 -0.039 0.000 3.579 36 T HA 0.498 4.847 4.350 -0.001 0.000 0.328 36 T C 0.123 174.806 174.700 -0.028 0.000 1.481 36 T CA -0.729 61.349 62.100 -0.036 0.000 1.144 36 T CB -0.882 67.953 68.868 -0.054 0.000 1.205 36 T HN 1.080 nan 8.240 nan 0.000 0.812 37 R N -0.959 119.448 120.500 -0.155 0.000 4.385 37 R HA -0.180 4.160 4.340 -0.001 0.000 0.315 37 R C -1.232 174.677 176.300 -0.650 0.000 0.752 37 R CA -0.769 55.156 56.100 -0.292 0.000 1.136 37 R CB -1.562 28.655 30.300 -0.137 0.000 1.889 37 R HN 0.668 nan 8.270 nan 0.000 0.519 38 H N 1.158 119.800 119.070 -0.712 0.000 2.975 38 H HA 0.268 4.823 4.556 -0.001 0.000 0.303 38 H C 0.685 175.861 175.328 -0.254 0.000 1.023 38 H CA 0.629 56.317 56.048 -0.600 0.000 1.473 38 H CB 0.943 30.530 29.762 -0.292 0.000 1.498 38 H HN 0.478 nan 8.280 nan 0.000 0.549 39 L N 4.136 124.934 121.223 -0.708 0.000 2.379 39 L HA 0.341 4.680 4.340 -0.001 0.000 0.190 39 L C -0.138 176.443 176.870 -0.481 0.000 1.111 39 L CA 0.916 55.503 54.840 -0.422 0.000 0.820 39 L CB 0.272 42.183 42.059 -0.246 0.000 1.046 39 L HN 0.666 nan 8.230 nan 0.000 0.485 40 c N -1.492 116.791 118.600 -0.530 0.000 3.332 40 c HA 0.772 5.342 4.570 -0.001 0.000 0.329 40 c C 0.438 174.511 174.090 -0.027 0.000 1.434 40 c CA -0.590 55.603 56.329 -0.226 0.000 1.314 40 c CB 1.032 43.459 42.510 -0.138 0.000 1.664 40 c HN 0.606 nan 8.230 nan 0.000 0.457 41 G N -0.406 108.491 108.800 0.162 0.000 2.531 41 G HA2 0.765 4.725 3.960 -0.001 0.000 0.313 41 G HA3 0.765 4.725 3.960 -0.001 0.000 0.313 41 G C -0.378 174.630 174.900 0.180 0.000 1.238 41 G CA 0.223 45.490 45.100 0.278 0.000 0.994 41 G HN 1.434 nan 8.290 nan 0.000 0.493 42 G N -1.771 107.160 108.800 0.218 0.000 2.523 42 G HA2 0.520 4.479 3.960 -0.001 0.000 0.291 42 G HA3 0.520 4.479 3.960 -0.001 0.000 0.291 42 G C -1.360 173.672 174.900 0.219 0.000 1.450 42 G CA -0.325 44.885 45.100 0.183 0.000 0.790 42 G HN 0.860 nan 8.290 nan 0.000 0.496 43 S N -0.320 115.506 115.700 0.210 0.000 2.532 43 S HA 0.527 4.996 4.470 -0.001 0.000 0.299 43 S C -0.062 174.670 174.600 0.220 0.000 1.105 43 S CA -0.479 57.877 58.200 0.261 0.000 1.018 43 S CB 1.390 64.739 63.200 0.249 0.000 1.021 43 S HN 0.567 nan 8.310 nan 0.000 0.483 44 I N 3.840 124.554 120.570 0.241 0.000 2.517 44 I HA 0.147 4.317 4.170 -0.001 0.000 0.285 44 I C 1.032 177.251 176.117 0.169 0.000 1.106 44 I CA 0.257 61.673 61.300 0.194 0.000 1.402 44 I CB 0.309 38.422 38.000 0.187 0.000 1.399 44 I HN 0.735 nan 8.210 nan 0.000 0.535 45 I N 2.331 123.004 120.570 0.172 0.000 4.327 45 I HA 0.592 4.761 4.170 -0.001 0.000 0.331 45 I C 0.592 176.809 176.117 0.167 0.000 1.348 45 I CA -0.187 61.188 61.300 0.125 0.000 1.152 45 I CB 0.661 38.723 38.000 0.104 0.000 1.151 45 I HN 0.545 nan 8.210 nan 0.000 0.410 46 G N 1.588 110.550 108.800 0.270 0.000 2.576 46 G HA2 0.164 4.123 3.960 -0.001 0.000 0.290 46 G HA3 0.164 4.123 3.960 -0.001 0.000 0.290 46 G C -0.327 174.778 174.900 0.342 0.000 1.442 46 G CA -0.139 45.169 45.100 0.347 0.000 0.792 46 G HN 0.217 nan 8.290 nan 0.000 0.491 47 N N -0.896 117.957 118.700 0.254 0.000 2.364 47 N HA -0.060 4.680 4.740 -0.001 0.000 0.183 47 N C 0.817 176.249 175.510 -0.131 0.000 1.022 47 N CA 1.506 54.539 53.050 -0.028 0.000 0.883 47 N CB 0.333 38.705 38.487 -0.192 0.000 0.965 47 N HN 0.621 nan 8.380 nan 0.000 0.438 52 I N 4.142 124.860 120.570 0.246 0.000 2.404 52 I HA 0.396 4.565 4.170 -0.001 0.000 0.293 52 I C -0.461 175.786 176.117 0.217 0.000 0.992 52 I CA -1.099 60.315 61.300 0.189 0.000 1.149 52 I CB 1.279 39.352 38.000 0.123 0.000 1.315 52 I HN 0.317 nan 8.210 nan 0.000 0.446 53 L N 6.146 127.482 121.223 0.188 0.000 2.295 53 L HA 0.664 5.004 4.340 -0.001 0.000 0.285 53 L C 0.117 177.064 176.870 0.128 0.000 1.035 53 L CA 0.678 55.619 54.840 0.168 0.000 0.806 53 L CB 1.481 43.631 42.059 0.151 0.000 1.214 53 L HN 0.826 nan 8.230 nan 0.000 0.426 54 T N 2.912 117.522 114.554 0.093 0.000 2.626 54 T HA 0.799 5.149 4.350 -0.001 0.000 0.299 54 T C -1.438 173.241 174.700 -0.034 0.000 1.181 54 T CA -0.033 62.092 62.100 0.040 0.000 1.053 54 T CB 0.938 69.827 68.868 0.035 0.000 1.566 54 T HN 0.795 nan 8.240 nan 0.000 0.486 55 A N 0.516 123.270 122.820 -0.110 0.000 2.309 55 A HA 0.748 5.067 4.320 -0.001 0.000 0.298 55 A C 1.423 178.819 177.584 -0.314 0.000 1.165 55 A CA 0.237 52.147 52.037 -0.212 0.000 0.821 55 A CB 0.459 19.290 19.000 -0.281 0.000 1.102 55 A HN 1.214 nan 8.150 nan 0.000 0.500 56 A N 1.338 123.918 122.820 -0.399 0.000 1.933 56 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 56 A C 1.796 179.079 177.584 -0.501 0.000 1.175 56 A CA 1.796 53.505 52.037 -0.546 0.000 0.628 56 A CB -1.002 17.372 19.000 -1.043 0.000 0.814 56 A HN 1.097 nan 8.150 nan 0.000 0.444 57 H N -1.925 116.898 119.070 -0.413 0.000 2.545 57 H HA -0.024 4.532 4.556 -0.001 0.000 0.282 57 H C 0.506 175.807 175.328 -0.046 0.000 1.020 57 H CA 1.020 57.012 56.048 -0.092 0.000 1.243 57 H CB -0.840 28.954 29.762 0.053 0.000 1.377 57 H HN 0.321 nan 8.280 nan 0.000 0.581 58 c N 3.212 121.476 118.600 -0.559 0.000 3.837 58 c HA 0.246 4.815 4.570 -0.001 0.000 0.585 58 c C 0.042 174.049 174.090 -0.137 0.000 1.112 58 c CA 0.097 56.218 56.329 -0.347 0.000 1.153 58 c CB -2.618 39.697 42.510 -0.325 0.000 1.405 58 c HN 0.505 nan 8.230 nan 0.000 0.646 59 V N 1.474 121.396 119.914 0.013 0.000 2.750 59 V HA -0.061 4.058 4.120 -0.001 0.000 0.400 59 V C 0.380 176.483 176.094 0.015 0.000 0.820 59 V CA -0.324 61.981 62.300 0.008 0.000 1.903 59 V CB -0.689 31.135 31.823 0.001 0.000 2.414 59 V HN 0.642 nan 8.190 nan 0.000 0.482 60 E N 1.412 121.620 120.200 0.012 0.000 2.340 60 E HA 0.210 4.559 4.350 -0.001 0.000 0.194 60 E C 0.787 177.396 176.600 0.015 0.000 0.996 60 E CA 0.953 57.362 56.400 0.015 0.000 0.869 60 E CB 1.169 30.877 29.700 0.012 0.000 0.835 60 E HN 0.647 nan 8.360 nan 0.000 0.493 61 S N 0.211 115.918 115.700 0.011 0.000 2.536 61 S HA 0.249 4.718 4.470 -0.001 0.000 0.271 61 S C -2.389 172.216 174.600 0.009 0.000 1.134 61 S CA -1.452 56.755 58.200 0.011 0.000 0.897 61 S CB 1.755 64.960 63.200 0.009 0.000 1.094 61 S HN -0.233 nan 8.310 nan 0.000 0.473 62 P HA 0.064 nan 4.420 nan 0.000 0.237 62 P C 0.615 177.919 177.300 0.008 0.000 1.178 62 P CA 0.503 63.609 63.100 0.011 0.000 0.766 62 P CB 0.020 31.729 31.700 0.014 0.000 0.876 63 K N 0.493 120.897 120.400 0.007 0.000 2.280 63 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 63 K C 1.927 178.523 176.600 -0.006 0.000 1.047 63 K CA 1.119 57.410 56.287 0.007 0.000 0.942 63 K CB -0.446 32.059 32.500 0.008 0.000 0.739 63 K HN 0.351 nan 8.250 nan 0.000 0.457 64 I N -1.615 118.947 120.570 -0.013 0.000 3.812 64 I HA 0.126 4.295 4.170 -0.001 0.000 0.320 64 I C -0.034 176.058 176.117 -0.041 0.000 1.276 64 I CA -0.124 61.159 61.300 -0.028 0.000 1.164 64 I CB 0.015 38.002 38.000 -0.021 0.000 1.009 64 I HN -0.121 nan 8.210 nan 0.000 0.431 65 L N 2.175 123.378 121.223 -0.033 0.000 2.322 65 L HA 0.586 4.925 4.340 -0.001 0.000 0.279 65 L C -0.126 176.705 176.870 -0.065 0.000 1.036 65 L CA -0.487 54.336 54.840 -0.028 0.000 0.807 65 L CB 1.509 43.567 42.059 -0.002 0.000 1.226 65 L HN 0.184 nan 8.230 nan 0.000 0.433 66 R N 2.047 122.502 120.500 -0.075 0.000 2.538 66 R HA 0.551 4.890 4.340 -0.001 0.000 0.292 66 R C -1.467 174.800 176.300 -0.056 0.000 1.008 66 R CA -0.722 55.260 56.100 -0.196 0.000 0.896 66 R CB 2.655 32.608 30.300 -0.578 0.000 1.187 66 R HN 0.276 nan 8.270 nan 0.000 0.440 67 V N 4.241 124.151 119.914 -0.007 0.000 2.370 67 V HA 0.340 4.460 4.120 -0.001 0.000 0.279 67 V C -0.924 175.191 176.094 0.035 0.000 1.029 67 V CA -0.593 61.767 62.300 0.100 0.000 0.870 67 V CB 0.847 32.771 31.823 0.169 0.000 0.984 67 V HN 0.578 nan 8.190 nan 0.000 0.451 68 Y N 2.858 123.246 120.300 0.148 0.000 2.331 68 Y HA 0.560 5.110 4.550 -0.001 0.000 0.338 68 Y C 0.750 176.760 175.900 0.182 0.000 0.992 68 Y CA -0.425 57.749 58.100 0.123 0.000 1.121 68 Y CB 1.971 40.374 38.460 -0.095 0.000 1.184 68 Y HN 0.699 nan 8.280 nan 0.000 0.469 69 S N 0.487 116.416 115.700 0.383 0.000 2.621 69 S HA 0.691 5.161 4.470 -0.001 0.000 0.302 69 S C 0.752 175.506 174.600 0.257 0.000 1.093 69 S CA -0.380 58.009 58.200 0.316 0.000 1.017 69 S CB 1.560 64.961 63.200 0.334 0.000 1.077 69 S HN 1.408 nan 8.310 nan 0.000 0.517 70 G N 0.424 109.347 108.800 0.205 0.000 2.198 70 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.260 70 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.260 70 G C -0.137 174.854 174.900 0.152 0.000 1.025 70 G CA 0.176 45.365 45.100 0.149 0.000 0.769 70 G HN 0.666 nan 8.290 nan 0.000 0.507 71 I N -0.072 120.626 120.570 0.214 0.000 2.385 71 I HA 0.430 4.599 4.170 -0.001 0.000 0.294 71 I C 1.192 177.514 176.117 0.342 0.000 0.988 71 I CA -0.725 60.707 61.300 0.219 0.000 1.265 71 I CB 1.371 39.452 38.000 0.136 0.000 1.388 71 I HN 0.098 nan 8.210 nan 0.000 0.480 72 L N 6.784 128.160 121.223 0.255 0.000 2.347 72 L HA 0.326 4.666 4.340 -0.001 0.000 0.196 72 L C 0.381 177.490 176.870 0.398 0.000 1.072 72 L CA 1.119 56.123 54.840 0.273 0.000 0.817 72 L CB 0.031 42.162 42.059 0.121 0.000 1.029 72 L HN 0.586 nan 8.230 nan 0.000 0.478 73 N N -0.220 118.620 118.700 0.234 0.000 2.400 73 N HA 0.179 4.919 4.740 -0.001 0.000 0.288 73 N C 0.185 175.717 175.510 0.037 0.000 1.024 73 N CA -0.543 52.618 53.050 0.185 0.000 0.894 73 N CB 1.236 39.778 38.487 0.093 0.000 1.173 73 N HN 0.116 nan 8.380 nan 0.000 0.487 74 Q N 1.210 120.979 119.800 -0.052 0.000 2.234 74 Q HA -0.162 4.177 4.340 -0.001 0.000 0.206 74 Q C 1.637 177.550 176.000 -0.144 0.000 0.980 74 Q CA 0.971 56.639 55.803 -0.225 0.000 0.869 74 Q CB -0.290 28.315 28.738 -0.222 0.000 0.912 74 Q HN 0.783 nan 8.270 nan 0.000 0.436 75 A N 1.003 123.785 122.820 -0.063 0.000 2.125 75 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 75 A C 1.788 179.336 177.584 -0.060 0.000 1.156 75 A CA 1.079 53.087 52.037 -0.049 0.000 0.671 75 A CB -0.297 18.695 19.000 -0.015 0.000 0.794 75 A HN 0.403 nan 8.150 nan 0.000 0.459 76 E N -0.500 119.659 120.200 -0.068 0.000 2.338 76 E HA -0.004 4.346 4.350 -0.001 0.000 0.197 76 E C -0.159 176.376 176.600 -0.109 0.000 1.007 76 E CA 0.234 56.597 56.400 -0.061 0.000 0.849 76 E CB -0.096 29.583 29.700 -0.035 0.000 0.774 76 E HN 0.642 nan 8.360 nan 0.000 0.506 77 I N 1.519 121.965 120.570 -0.207 0.000 2.301 77 I HA 0.254 4.423 4.170 -0.001 0.000 0.292 77 I C 0.060 176.067 176.117 -0.183 0.000 1.046 77 I CA -0.488 60.616 61.300 -0.326 0.000 1.282 77 I CB 0.966 38.529 38.000 -0.729 0.000 1.409 77 I HN -0.026 nan 8.210 nan 0.000 0.484 78 A N 5.099 127.866 122.820 -0.088 0.000 2.475 78 A HA 0.485 4.804 4.320 -0.001 0.000 0.281 78 A C 0.742 178.340 177.584 0.024 0.000 1.263 78 A CA -0.561 51.458 52.037 -0.031 0.000 0.776 78 A CB 0.877 19.868 19.000 -0.015 0.000 1.347 78 A HN 0.690 nan 8.150 nan 0.000 0.443 79 E N 0.281 120.500 120.200 0.031 0.000 2.209 79 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 79 E C -0.483 176.168 176.600 0.085 0.000 0.993 79 E CA 1.345 57.780 56.400 0.058 0.000 0.819 79 E CB -0.206 29.517 29.700 0.037 0.000 0.745 79 E HN 0.657 nan 8.360 nan 0.000 0.477 80 D N 1.133 121.570 120.400 0.061 0.000 2.500 80 D HA 0.071 4.710 4.640 -0.001 0.000 0.219 80 D C -0.649 175.690 176.300 0.064 0.000 1.137 80 D CA -0.436 53.596 54.000 0.053 0.000 0.946 80 D CB 0.635 41.449 40.800 0.024 0.000 1.022 80 D HN -0.106 nan 8.370 nan 0.000 0.518 81 S N 0.868 116.592 115.700 0.040 0.000 2.536 81 S HA 0.862 5.331 4.470 -0.001 0.000 0.298 81 S C -0.492 173.990 174.600 -0.197 0.000 1.083 81 S CA -0.958 57.141 58.200 -0.168 0.000 0.995 81 S CB 1.299 64.345 63.200 -0.257 0.000 1.058 81 S HN 0.458 nan 8.310 nan 0.000 0.488 82 F N -1.375 118.281 119.950 -0.491 0.000 2.685 82 F HA 0.839 5.366 4.527 -0.001 0.000 0.315 82 F C -1.962 173.404 175.800 -0.722 0.000 1.126 82 F CA -2.032 55.521 58.000 -0.744 0.000 0.950 82 F CB 0.609 38.987 39.000 -1.036 0.000 1.360 82 F HN 0.451 nan 8.300 nan 0.000 0.469 83 F N 1.498 121.416 119.950 -0.054 0.000 2.415 83 F HA 0.663 5.190 4.527 -0.001 0.000 0.348 83 F C 0.960 176.844 175.800 0.140 0.000 1.119 83 F CA -0.753 57.221 58.000 -0.044 0.000 1.069 83 F CB 1.451 40.418 39.000 -0.055 0.000 1.124 83 F HN 0.842 nan 8.300 nan 0.000 0.472 84 G N 1.695 110.633 108.800 0.231 0.000 2.569 84 G HA2 0.438 4.397 3.960 -0.001 0.000 0.249 84 G HA3 0.438 4.397 3.960 -0.001 0.000 0.249 84 G C -0.974 173.996 174.900 0.117 0.000 1.216 84 G CA -0.481 44.750 45.100 0.218 0.000 0.845 84 G HN 0.466 nan 8.290 nan 0.000 0.568 85 V N 1.199 121.155 119.914 0.070 0.000 2.370 85 V HA 0.210 4.329 4.120 -0.001 0.000 0.283 85 V C 1.053 177.146 176.094 -0.001 0.000 1.023 85 V CA -0.330 61.983 62.300 0.021 0.000 0.857 85 V CB 1.270 33.106 31.823 0.022 0.000 0.985 85 V HN 0.999 nan 8.190 nan 0.000 0.443 86 Q N 3.554 123.330 119.800 -0.039 0.000 2.204 86 Q HA 0.133 4.472 4.340 -0.001 0.000 0.198 86 Q C 0.576 176.561 176.000 -0.026 0.000 0.946 86 Q CA 0.968 56.745 55.803 -0.042 0.000 0.859 86 Q CB 0.631 29.319 28.738 -0.083 0.000 0.946 86 Q HN 0.825 nan 8.270 nan 0.000 0.474 87 E N -0.137 120.046 120.200 -0.028 0.000 2.354 87 E HA 0.316 4.666 4.350 -0.001 0.000 0.283 87 E C -1.585 175.041 176.600 0.043 0.000 0.938 87 E CA -0.425 55.982 56.400 0.013 0.000 0.777 87 E CB 1.441 31.156 29.700 0.024 0.000 1.222 87 E HN 0.193 nan 8.360 nan 0.000 0.423 88 I N 5.180 125.786 120.570 0.060 0.000 2.315 88 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 88 I C -0.214 175.973 176.117 0.117 0.000 1.006 88 I CA -0.591 60.759 61.300 0.083 0.000 1.265 88 I CB 1.040 39.075 38.000 0.059 0.000 1.387 88 I HN 0.411 nan 8.210 nan 0.000 0.475 89 I N 7.168 127.839 120.570 0.168 0.000 2.359 89 I HA 0.344 4.513 4.170 -0.001 0.000 0.284 89 I C -0.311 175.976 176.117 0.283 0.000 1.018 89 I CA -0.521 60.902 61.300 0.205 0.000 1.173 89 I CB 1.007 39.119 38.000 0.187 0.000 1.326 89 I HN 0.328 nan 8.210 nan 0.000 0.462 90 I N 4.938 125.651 120.570 0.238 0.000 2.385 90 I HA 0.214 4.383 4.170 -0.001 0.000 0.294 90 I C 0.665 176.970 176.117 0.313 0.000 0.988 90 I CA -0.482 60.945 61.300 0.213 0.000 1.265 90 I CB 1.005 39.088 38.000 0.138 0.000 1.388 90 I HN 0.512 nan 8.210 nan 0.000 0.480 91 H N 5.939 125.072 119.070 0.105 0.000 3.034 91 H HA -0.067 4.488 4.556 -0.001 0.000 0.324 91 H C 0.676 176.061 175.328 0.094 0.000 1.015 91 H CA 0.365 56.410 56.048 -0.006 0.000 1.429 91 H CB 0.975 30.502 29.762 -0.392 0.000 1.429 91 H HN 0.586 nan 8.280 nan 0.000 0.585 92 D N 2.715 123.211 120.400 0.160 0.000 2.309 92 D HA -0.173 4.467 4.640 -0.001 0.000 0.212 92 D C 0.980 177.348 176.300 0.114 0.000 0.968 92 D CA 1.100 55.184 54.000 0.140 0.000 0.882 92 D CB -0.063 40.782 40.800 0.075 0.000 0.918 92 D HN 0.603 nan 8.370 nan 0.000 0.503 93 Q N -1.254 118.652 119.800 0.176 0.000 2.319 93 Q HA 0.034 4.373 4.340 -0.001 0.000 0.202 93 Q C -0.361 175.472 176.000 -0.279 0.000 0.896 93 Q CA -0.417 55.221 55.803 -0.275 0.000 0.942 93 Q CB 0.266 28.431 28.738 -0.954 0.000 1.083 93 Q HN 0.423 nan 8.270 nan 0.000 0.510 94 Y N 1.227 121.470 120.300 -0.096 0.000 2.377 94 Y HA 0.024 4.573 4.550 -0.001 0.000 0.330 94 Y C 0.665 176.556 175.900 -0.015 0.000 1.108 94 Y CA 0.528 58.618 58.100 -0.017 0.000 1.308 94 Y CB 0.563 39.039 38.460 0.027 0.000 1.216 94 Y HN -0.237 nan 8.280 nan 0.000 0.518 95 K N 6.035 125.857 120.400 -0.963 0.000 2.493 95 K HA 0.221 4.540 4.320 -0.001 0.000 0.201 95 K C -0.796 175.233 176.600 -0.953 0.000 1.355 95 K CA 0.502 56.326 56.287 -0.773 0.000 0.953 95 K CB 0.822 33.108 32.500 -0.356 0.000 1.316 95 K HN 0.867 nan 8.250 nan 0.000 0.522 96 M N -2.869 116.181 119.600 -0.916 0.000 2.523 96 M HA 0.453 4.932 4.480 -0.001 0.000 0.287 96 M C 0.011 176.237 176.300 -0.124 0.000 1.160 96 M CA -0.446 54.600 55.300 -0.422 0.000 0.902 96 M CB 1.589 34.021 32.600 -0.281 0.000 1.752 96 M HN -0.114 nan 8.290 nan 0.000 0.504 97 A N 1.369 124.223 122.820 0.057 0.000 1.884 97 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 97 A C 1.604 178.955 177.584 -0.387 0.000 1.197 97 A CA 2.594 54.614 52.037 -0.028 0.000 0.637 97 A CB -1.007 17.848 19.000 -0.243 0.000 0.827 97 A HN 0.989 nan 8.150 nan 0.000 0.450 98 E N -0.449 119.267 120.200 -0.806 0.000 2.409 98 E HA -0.042 4.308 4.350 -0.001 0.000 0.198 98 E C 1.604 177.935 176.600 -0.448 0.000 1.024 98 E CA 0.806 56.493 56.400 -1.189 0.000 0.861 98 E CB -0.046 29.005 29.700 -1.081 0.000 0.788 98 E HN 0.528 nan 8.360 nan 0.000 0.521 99 S N -0.605 114.945 115.700 -0.250 0.000 2.535 99 S HA 0.250 4.719 4.470 -0.001 0.000 0.214 99 S C 0.505 175.106 174.600 0.000 0.000 0.980 99 S CA 0.349 58.488 58.200 -0.102 0.000 0.907 99 S CB 0.757 63.885 63.200 -0.119 0.000 0.790 99 S HN 0.488 nan 8.310 nan 0.000 0.510 100 G N 0.258 109.070 108.800 0.020 0.000 2.631 100 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.504 100 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.504 100 G C -0.348 174.619 174.900 0.112 0.000 1.306 100 G CA -0.398 44.703 45.100 0.001 0.000 0.897 100 G HN 0.314 nan 8.290 nan 0.000 0.520 101 Y N -1.717 118.567 120.300 -0.027 0.000 4.324 101 Y HA -0.197 4.352 4.550 -0.001 0.000 0.224 101 Y C 1.104 176.917 175.900 -0.145 0.000 1.113 101 Y CA 1.307 59.279 58.100 -0.213 0.000 1.887 101 Y CB -1.136 37.173 38.460 -0.252 0.000 1.602 101 Y HN 0.776 nan 8.280 nan 0.000 0.654 102 D N 1.777 122.178 120.400 0.002 0.000 2.551 102 D HA 0.417 5.057 4.640 -0.001 0.000 0.223 102 D C -0.158 175.983 176.300 -0.265 0.000 1.144 102 D CA 0.440 54.397 54.000 -0.072 0.000 1.025 102 D CB -0.316 40.553 40.800 0.115 0.000 1.085 102 D HN 0.441 nan 8.370 nan 0.000 0.506 103 I N 0.885 121.225 120.570 -0.383 0.000 2.775 103 I HA 0.662 4.831 4.170 -0.001 0.000 0.295 103 I C -1.881 174.100 176.117 -0.226 0.000 1.287 103 I CA -0.567 60.514 61.300 -0.365 0.000 1.029 103 I CB 1.740 39.342 38.000 -0.662 0.000 1.282 103 I HN 0.254 nan 8.210 nan 0.000 0.426 104 A N 6.845 129.661 122.820 -0.006 0.000 2.604 104 A HA 0.795 5.115 4.320 -0.001 0.000 0.295 104 A C -2.195 175.557 177.584 0.279 0.000 1.067 104 A CA -0.518 51.628 52.037 0.182 0.000 0.683 104 A CB 1.704 20.724 19.000 0.033 0.000 1.281 104 A HN 0.612 nan 8.150 nan 0.000 0.407 105 L N 1.186 122.613 121.223 0.340 0.000 2.334 105 L HA 0.589 4.929 4.340 -0.001 0.000 0.276 105 L C -0.898 176.140 176.870 0.280 0.000 1.014 105 L CA -0.518 54.511 54.840 0.314 0.000 0.815 105 L CB 1.775 44.004 42.059 0.284 0.000 1.268 105 L HN 0.612 nan 8.230 nan 0.000 0.428 106 L N 3.532 124.904 121.223 0.249 0.000 2.280 106 L HA 0.442 4.781 4.340 -0.001 0.000 0.287 106 L C -0.102 176.781 176.870 0.022 0.000 1.023 106 L CA -0.513 54.404 54.840 0.128 0.000 0.819 106 L CB 1.444 43.547 42.059 0.074 0.000 1.212 106 L HN 0.519 nan 8.230 nan 0.000 0.420 107 K N 4.681 124.990 120.400 -0.152 0.000 2.285 107 K HA 0.447 4.767 4.320 -0.001 0.000 0.286 107 K C -0.592 175.781 176.600 -0.379 0.000 1.072 107 K CA -0.502 55.398 56.287 -0.645 0.000 0.913 107 K CB 0.680 32.784 32.500 -0.659 0.000 1.067 107 K HN 0.533 nan 8.250 nan 0.000 0.479 108 L N 4.028 125.006 121.223 -0.409 0.000 2.418 108 L HA 0.119 4.458 4.340 -0.001 0.000 0.265 108 L C 1.380 178.154 176.870 -0.161 0.000 1.143 108 L CA -0.183 54.535 54.840 -0.204 0.000 0.809 108 L CB 0.938 42.873 42.059 -0.207 0.000 1.124 108 L HN 0.780 nan 8.230 nan 0.000 0.456 109 E N 0.182 120.350 120.200 -0.052 0.000 2.204 109 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 109 E C 0.221 176.796 176.600 -0.042 0.000 0.989 109 E CA 1.135 57.507 56.400 -0.047 0.000 0.824 109 E CB 0.211 29.903 29.700 -0.014 0.000 0.756 109 E HN 0.804 nan 8.360 nan 0.000 0.477 110 T N -1.794 112.767 114.554 0.012 0.000 2.887 110 T HA 0.351 4.700 4.350 -0.001 0.000 0.292 110 T C -0.033 174.686 174.700 0.031 0.000 1.087 110 T CA -1.034 61.084 62.100 0.030 0.000 1.009 110 T CB 1.793 70.695 68.868 0.057 0.000 1.203 110 T HN -0.037 nan 8.240 nan 0.000 0.518 111 T N -0.540 114.015 114.554 0.002 0.000 2.889 111 T HA 0.557 4.906 4.350 -0.001 0.000 0.291 111 T C 0.075 174.760 174.700 -0.025 0.000 0.995 111 T CA -0.748 61.304 62.100 -0.080 0.000 1.092 111 T CB 0.675 69.480 68.868 -0.105 0.000 0.954 111 T HN 0.588 nan 8.240 nan 0.000 0.506 112 V N 4.005 123.779 119.914 -0.234 0.000 2.455 112 V HA 0.189 4.309 4.120 -0.001 0.000 0.273 112 V C 0.445 176.435 176.094 -0.173 0.000 1.045 112 V CA -0.858 61.315 62.300 -0.212 0.000 0.976 112 V CB 0.230 31.828 31.823 -0.374 0.000 0.993 112 V HN 0.840 nan 8.190 nan 0.000 0.475 113 N N 4.595 123.307 118.700 0.021 0.000 2.402 113 N HA 0.198 4.937 4.740 -0.001 0.000 0.252 113 N C -0.456 175.109 175.510 0.091 0.000 1.118 113 N CA -0.240 52.795 53.050 -0.025 0.000 0.945 113 N CB 0.403 38.912 38.487 0.036 0.000 1.147 113 N HN 0.459 nan 8.380 nan 0.000 0.495 114 Y N 1.264 121.595 120.300 0.052 0.000 2.702 114 Y HA 0.230 4.779 4.550 -0.001 0.000 0.336 114 Y C 1.030 176.961 175.900 0.052 0.000 1.235 114 Y CA -0.686 57.446 58.100 0.053 0.000 1.492 114 Y CB 0.102 38.591 38.460 0.049 0.000 1.308 114 Y HN 0.511 nan 8.280 nan 0.000 0.589 115 A N 1.844 124.803 122.820 0.232 0.000 2.536 115 A HA 0.367 4.686 4.320 -0.001 0.000 0.293 115 A C 0.441 178.074 177.584 0.082 0.000 1.119 115 A CA -0.569 51.546 52.037 0.130 0.000 0.654 115 A CB 0.540 19.605 19.000 0.108 0.000 1.291 115 A HN 0.546 nan 8.150 nan 0.000 0.439 116 D N 0.519 120.948 120.400 0.048 0.000 2.263 116 D HA -0.112 4.528 4.640 -0.001 0.000 0.208 116 D C 1.879 178.175 176.300 -0.006 0.000 0.971 116 D CA 2.048 56.056 54.000 0.013 0.000 0.867 116 D CB 0.079 40.880 40.800 0.001 0.000 0.929 116 D HN 0.579 nan 8.370 nan 0.000 0.492 117 S N -0.611 115.101 115.700 0.020 0.000 2.503 117 S HA -0.004 4.466 4.470 -0.001 0.000 0.215 117 S C 0.695 175.319 174.600 0.040 0.000 1.003 117 S CA -0.360 57.848 58.200 0.013 0.000 0.910 117 S CB 0.265 63.488 63.200 0.038 0.000 0.790 117 S HN 0.288 nan 8.310 nan 0.000 0.514 118 Q N 0.736 120.584 119.800 0.080 0.000 2.309 118 Q HA 0.664 5.003 4.340 -0.001 0.000 0.254 118 Q C -1.033 175.044 176.000 0.129 0.000 0.938 118 Q CA -0.973 54.904 55.803 0.123 0.000 0.789 118 Q CB 1.536 30.387 28.738 0.188 0.000 1.313 118 Q HN 0.516 nan 8.270 nan 0.000 0.438 122 I N 0.833 121.342 120.570 -0.101 0.000 2.385 122 I HA 0.360 4.529 4.170 -0.001 0.000 0.294 122 I C 0.278 176.239 176.117 -0.260 0.000 0.988 122 I CA -0.128 60.932 61.300 -0.400 0.000 1.265 122 I CB 1.338 38.765 38.000 -0.956 0.000 1.388 122 I HN 0.382 nan 8.210 nan 0.000 0.480 123 S N 7.230 122.762 115.700 -0.281 0.000 2.562 123 S HA 0.303 4.773 4.470 -0.001 0.000 0.281 123 S C -0.106 174.427 174.600 -0.111 0.000 1.333 123 S CA -0.509 57.581 58.200 -0.184 0.000 1.052 123 S CB 0.469 63.516 63.200 -0.256 0.000 0.884 123 S HN 0.412 nan 8.310 nan 0.000 0.506 124 L N 4.510 125.728 121.223 -0.009 0.000 2.418 124 L HA 0.351 4.690 4.340 -0.001 0.000 0.265 124 L C -1.741 175.221 176.870 0.154 0.000 1.143 124 L CA -1.955 52.919 54.840 0.057 0.000 0.809 124 L CB 0.011 42.106 42.059 0.062 0.000 1.124 124 L HN 0.397 nan 8.230 nan 0.000 0.456 125 P HA 0.055 nan 4.420 nan 0.000 0.272 125 P C -0.758 176.621 177.300 0.132 0.000 1.223 125 P CA -0.404 62.815 63.100 0.198 0.000 0.784 125 P CB 1.108 32.898 31.700 0.151 0.000 0.923 126 S N 1.086 116.845 115.700 0.098 0.000 2.617 126 S HA 0.241 4.711 4.470 -0.001 0.000 0.283 126 S C 1.102 175.728 174.600 0.042 0.000 1.189 126 S CA -0.651 57.588 58.200 0.064 0.000 1.036 126 S CB 1.044 64.274 63.200 0.049 0.000 1.014 126 S HN 0.312 nan 8.310 nan 0.000 0.522 127 K N 1.896 122.318 120.400 0.036 0.000 2.211 127 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 127 K C 2.051 178.655 176.600 0.006 0.000 1.047 127 K CA 1.329 57.631 56.287 0.025 0.000 0.935 127 K CB -0.705 31.808 32.500 0.022 0.000 0.728 127 K HN 0.845 nan 8.250 nan 0.000 0.452 128 G N 1.319 110.119 108.800 -0.001 0.000 2.443 128 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 128 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 128 G C 0.806 175.679 174.900 -0.044 0.000 1.131 128 G CA 0.602 45.690 45.100 -0.020 0.000 0.775 128 G HN 0.202 nan 8.290 nan 0.000 0.547 129 D N -0.074 120.298 120.400 -0.046 0.000 2.324 129 D HA 0.074 4.713 4.640 -0.001 0.000 0.235 129 D C 2.127 178.372 176.300 -0.091 0.000 1.095 129 D CA -0.056 53.884 54.000 -0.100 0.000 0.871 129 D CB 0.022 40.758 40.800 -0.106 0.000 0.906 129 D HN 0.236 nan 8.370 nan 0.000 0.522 130 R N 1.143 121.619 120.500 -0.040 0.000 2.316 130 R HA -0.023 4.316 4.340 -0.001 0.000 0.202 130 R C 0.325 176.590 176.300 -0.057 0.000 1.029 130 R CA 0.288 56.376 56.100 -0.020 0.000 1.018 130 R CB -0.083 30.217 30.300 0.000 0.000 0.888 130 R HN 0.165 nan 8.270 nan 0.000 0.471 131 N N 1.047 119.690 118.700 -0.096 0.000 2.918 131 N HA 0.099 4.839 4.740 -0.001 0.000 0.247 131 N C -0.794 174.611 175.510 -0.174 0.000 1.117 131 N CA 0.026 53.012 53.050 -0.107 0.000 1.005 131 N CB 0.386 38.821 38.487 -0.088 0.000 1.297 131 N HN 0.047 nan 8.380 nan 0.000 0.513 132 I N 2.111 122.472 120.570 -0.348 0.000 2.605 132 I HA 0.131 4.300 4.170 -0.001 0.000 0.276 132 I C -0.992 175.015 176.117 -0.185 0.000 1.161 132 I CA -0.780 60.391 61.300 -0.215 0.000 1.064 132 I CB 0.585 38.515 38.000 -0.117 0.000 1.238 132 I HN 0.115 nan 8.210 nan 0.000 0.487 133 Y N 3.460 123.725 120.300 -0.058 0.000 2.569 133 Y HA 0.093 4.643 4.550 -0.001 0.000 0.332 133 Y C 1.841 177.715 175.900 -0.043 0.000 1.120 133 Y CA 0.105 58.176 58.100 -0.049 0.000 1.416 133 Y CB 0.535 38.971 38.460 -0.040 0.000 1.210 133 Y HN 0.559 nan 8.280 nan 0.000 0.528 134 T N -3.054 111.566 114.554 0.109 0.000 3.044 134 T HA 0.115 4.465 4.350 -0.001 0.000 0.260 134 T C 0.010 174.750 174.700 0.066 0.000 1.019 134 T CA -0.098 62.033 62.100 0.052 0.000 0.921 134 T CB 0.118 69.000 68.868 0.023 0.000 1.053 134 T HN 0.443 nan 8.240 nan 0.000 0.533 135 D N 1.141 121.615 120.400 0.123 0.000 2.441 135 D HA 0.388 5.027 4.640 -0.001 0.000 0.287 135 D C -1.212 175.288 176.300 0.332 0.000 1.198 135 D CA -0.456 53.667 54.000 0.205 0.000 0.894 135 D CB -0.002 40.916 40.800 0.197 0.000 1.070 135 D HN 0.301 nan 8.370 nan 0.000 0.499 136 c N 2.264 120.962 118.600 0.163 0.000 2.417 136 c HA 0.677 5.246 4.570 -0.001 0.000 0.324 136 c C -0.763 173.345 174.090 0.030 0.000 1.240 136 c CA -0.743 55.699 56.329 0.187 0.000 1.632 136 c CB 0.171 42.664 42.510 -0.028 0.000 2.241 136 c HN 0.507 nan 8.230 nan 0.000 0.499 137 W N 1.528 122.889 121.300 0.103 0.000 2.883 137 W HA 0.651 5.310 4.660 -0.002 0.000 0.335 137 W C -0.494 175.894 176.519 -0.218 0.000 1.083 137 W CA -0.609 56.712 57.345 -0.039 0.000 1.233 137 W CB 1.318 30.758 29.460 -0.033 0.000 1.412 137 W HN 0.437 nan 8.180 nan 0.000 0.490 138 V N 3.854 123.752 119.914 -0.027 0.000 2.483 138 V HA 0.852 4.971 4.120 -0.001 0.000 0.295 138 V C -0.406 175.576 176.094 -0.187 0.000 1.035 138 V CA -0.306 61.943 62.300 -0.085 0.000 0.896 138 V CB 1.514 33.354 31.823 0.028 0.000 0.986 138 V HN 0.598 nan 8.190 nan 0.000 0.447 139 T N 2.596 116.979 114.554 -0.285 0.000 2.903 139 T HA 0.969 5.318 4.350 -0.001 0.000 0.299 139 T C -0.249 174.266 174.700 -0.309 0.000 1.093 139 T CA -0.187 61.652 62.100 -0.435 0.000 1.002 139 T CB 1.720 70.069 68.868 -0.865 0.000 1.127 139 T HN 1.642 nan 8.240 nan 0.000 0.488 140 G N -0.164 108.404 108.800 -0.386 0.000 2.316 140 G HA2 0.367 4.327 3.960 -0.001 0.000 0.296 140 G HA3 0.367 4.327 3.960 -0.001 0.000 0.296 140 G C -1.175 173.504 174.900 -0.369 0.000 1.399 140 G CA -0.859 44.057 45.100 -0.308 0.000 0.833 140 G HN 0.678 nan 8.290 nan 0.000 0.565 141 W N 1.160 122.398 121.300 -0.104 0.000 3.223 141 W HA 0.368 5.027 4.660 -0.000 0.000 0.389 141 W C 1.168 177.614 176.519 -0.123 0.000 1.118 141 W CA -0.043 57.195 57.345 -0.177 0.000 1.902 141 W CB 0.716 29.942 29.460 -0.390 0.000 1.094 141 W HN 0.808 nan 8.180 nan 0.000 0.666 142 G N 0.139 109.019 108.800 0.133 0.000 2.631 142 G HA2 0.060 4.019 3.960 -0.001 0.000 0.271 142 G HA3 0.060 4.019 3.960 -0.001 0.000 0.271 142 G C -0.743 174.317 174.900 0.267 0.000 1.302 142 G CA -0.372 44.828 45.100 0.167 0.000 1.002 142 G HN -0.086 nan 8.290 nan 0.000 0.519 143 Y N -0.780 119.557 120.300 0.061 0.000 2.702 143 Y HA 0.107 4.657 4.550 -0.001 0.000 0.336 143 Y C 1.942 177.861 175.900 0.033 0.000 1.235 143 Y CA -0.150 57.977 58.100 0.046 0.000 1.492 143 Y CB 0.690 39.177 38.460 0.046 0.000 1.308 143 Y HN 0.487 nan 8.280 nan 0.000 0.589 144 R N 0.941 121.535 120.500 0.157 0.000 2.276 144 R HA 0.058 4.397 4.340 -0.001 0.000 0.196 144 R C -0.146 176.202 176.300 0.080 0.000 0.961 144 R CA 0.530 56.683 56.100 0.087 0.000 1.024 144 R CB 0.272 30.598 30.300 0.043 0.000 0.940 144 R HN 0.681 nan 8.270 nan 0.000 0.480 145 K N -2.449 118.013 120.400 0.103 0.000 2.533 145 K HA 0.125 4.445 4.320 -0.001 0.000 0.284 145 K C -0.144 176.549 176.600 0.156 0.000 1.025 145 K CA -0.924 55.416 56.287 0.089 0.000 0.900 145 K CB 0.461 32.981 32.500 0.033 0.000 1.519 145 K HN -0.280 nan 8.250 nan 0.000 0.432 146 L N 0.898 122.198 121.223 0.128 0.000 1.990 146 L HA -0.038 4.301 4.340 -0.001 0.000 0.213 146 L C 0.802 177.797 176.870 0.208 0.000 1.072 146 L CA 1.862 56.802 54.840 0.167 0.000 0.755 146 L CB -0.477 41.643 42.059 0.102 0.000 0.889 146 L HN 0.587 nan 8.230 nan 0.000 0.432 147 R N 0.225 120.773 120.500 0.080 0.000 3.752 147 R HA 0.191 4.530 4.340 -0.001 0.000 0.291 147 R C -0.677 175.526 176.300 -0.162 0.000 1.433 147 R CA -0.141 55.963 56.100 0.008 0.000 1.518 147 R CB 0.126 30.431 30.300 0.009 0.000 1.413 147 R HN 0.297 nan 8.270 nan 0.000 0.676 148 D N 1.157 121.285 120.400 -0.453 0.000 2.720 148 D HA 0.391 5.030 4.640 -0.001 0.000 0.232 148 D C -0.242 175.332 176.300 -1.210 0.000 1.173 148 D CA -0.229 53.390 54.000 -0.635 0.000 1.082 148 D CB 1.195 41.758 40.800 -0.395 0.000 1.235 148 D HN 0.137 nan 8.370 nan 0.000 0.636 152 Q N 3.082 122.971 119.800 0.148 0.000 2.259 152 Q HA 0.298 4.637 4.340 -0.001 0.000 0.246 152 Q C 0.829 176.958 176.000 0.215 0.000 0.920 152 Q CA -0.214 55.677 55.803 0.147 0.000 0.895 152 Q CB 1.519 30.338 28.738 0.136 0.000 1.220 152 Q HN 0.624 nan 8.270 nan 0.000 0.439 153 N N 1.010 119.802 118.700 0.153 0.000 2.080 153 N HA -0.089 4.651 4.740 -0.001 0.000 0.189 153 N C -0.330 175.359 175.510 0.297 0.000 1.036 153 N CA 1.119 54.261 53.050 0.153 0.000 0.846 153 N CB 0.361 38.897 38.487 0.081 0.000 1.015 153 N HN 0.389 nan 8.380 nan 0.000 0.423 154 T N 1.454 116.145 114.554 0.228 0.000 2.799 154 T HA 0.282 4.632 4.350 -0.001 0.000 0.286 154 T C -0.324 174.394 174.700 0.031 0.000 0.973 154 T CA -0.690 61.522 62.100 0.185 0.000 1.035 154 T CB 1.212 70.129 68.868 0.082 0.000 0.932 154 T HN 0.154 nan 8.240 nan 0.000 0.469 155 L N 4.541 125.662 121.223 -0.169 0.000 2.601 155 L HA 0.075 4.415 4.340 -0.001 0.000 0.277 155 L C 0.229 176.876 176.870 -0.372 0.000 1.219 155 L CA 0.761 55.126 54.840 -0.793 0.000 0.915 155 L CB 0.144 41.717 42.059 -0.811 0.000 1.160 155 L HN 0.512 nan 8.230 nan 0.000 0.494 156 Q N 5.070 124.649 119.800 -0.369 0.000 2.215 156 Q HA 0.485 4.824 4.340 -0.001 0.000 0.256 156 Q C -0.805 175.097 176.000 -0.163 0.000 0.972 156 Q CA -0.620 55.086 55.803 -0.163 0.000 0.889 156 Q CB 1.938 30.619 28.738 -0.095 0.000 1.281 156 Q HN 0.693 nan 8.270 nan 0.000 0.456 157 K N -1.225 119.170 120.400 -0.008 0.000 2.469 157 K HA 0.892 5.212 4.320 -0.001 0.000 0.254 157 K C -1.586 175.142 176.600 0.213 0.000 0.939 157 K CA -1.014 55.316 56.287 0.072 0.000 0.812 157 K CB 2.138 34.801 32.500 0.272 0.000 1.301 157 K HN 0.489 nan 8.250 nan 0.000 0.433 158 A N 2.179 125.125 122.820 0.209 0.000 2.459 158 A HA 0.404 4.723 4.320 -0.001 0.000 0.296 158 A C -1.486 175.995 177.584 -0.173 0.000 1.039 158 A CA -0.892 51.192 52.037 0.078 0.000 0.698 158 A CB 1.622 20.642 19.000 0.034 0.000 1.261 158 A HN 0.759 nan 8.150 nan 0.000 0.405 159 K N 2.608 122.604 120.400 -0.673 0.000 2.297 159 K HA 0.638 4.957 4.320 -0.001 0.000 0.286 159 K C -1.203 175.160 176.600 -0.395 0.000 1.053 159 K CA -0.033 55.591 56.287 -1.105 0.000 0.940 159 K CB 0.293 31.874 32.500 -1.531 0.000 1.019 159 K HN 0.629 nan 8.250 nan 0.000 0.475 160 I N 6.777 127.125 120.570 -0.370 0.000 2.569 160 I HA 0.309 4.478 4.170 -0.001 0.000 0.290 160 I C -2.256 173.629 176.117 -0.386 0.000 1.088 160 I CA -2.544 58.555 61.300 -0.335 0.000 1.047 160 I CB 2.204 40.086 38.000 -0.197 0.000 1.237 160 I HN 0.581 nan 8.210 nan 0.000 0.421 161 P HA 0.217 nan 4.420 nan 0.000 0.279 161 P C -0.798 176.347 177.300 -0.259 0.000 1.239 161 P CA -0.493 62.401 63.100 -0.343 0.000 0.789 161 P CB 1.003 32.478 31.700 -0.376 0.000 0.933 162 L N 3.046 124.173 121.223 -0.159 0.000 2.439 162 L HA 0.204 4.544 4.340 -0.001 0.000 0.269 162 L C 0.689 177.506 176.870 -0.090 0.000 1.179 162 L CA -0.060 54.713 54.840 -0.111 0.000 0.828 162 L CB 0.456 42.486 42.059 -0.048 0.000 1.106 162 L HN 0.270 nan 8.230 nan 0.000 0.467 163 V N -1.186 118.690 119.914 -0.064 0.000 2.680 163 V HA 0.744 4.863 4.120 -0.001 0.000 0.309 163 V C 0.210 176.295 176.094 -0.015 0.000 1.052 163 V CA -0.743 61.532 62.300 -0.042 0.000 0.908 163 V CB 1.377 33.177 31.823 -0.037 0.000 1.001 163 V HN 0.895 nan 8.190 nan 0.000 0.431 164 T N 0.414 114.964 114.554 -0.008 0.000 2.906 164 T HA 0.025 4.375 4.350 -0.001 0.000 0.320 164 T C 1.166 175.877 174.700 0.018 0.000 1.088 164 T CA 0.709 62.812 62.100 0.005 0.000 1.120 164 T CB 0.282 69.152 68.868 0.003 0.000 1.000 164 T HN 0.996 nan 8.240 nan 0.000 0.550 165 N N 1.368 120.084 118.700 0.027 0.000 2.149 165 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 165 N C 1.563 177.101 175.510 0.047 0.000 1.019 165 N CA 1.756 54.831 53.050 0.041 0.000 0.857 165 N CB -0.154 38.364 38.487 0.052 0.000 0.997 165 N HN 0.805 nan 8.380 nan 0.000 0.426 166 E N 0.143 120.365 120.200 0.036 0.000 2.077 166 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 166 E C 1.706 178.328 176.600 0.035 0.000 0.989 166 E CA 1.105 57.526 56.400 0.036 0.000 0.800 166 E CB -0.055 29.659 29.700 0.023 0.000 0.746 166 E HN 0.439 nan 8.360 nan 0.000 0.452 167 E N 0.708 120.923 120.200 0.025 0.000 2.077 167 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 167 E C 2.029 178.649 176.600 0.034 0.000 0.989 167 E CA 1.153 57.564 56.400 0.019 0.000 0.800 167 E CB -0.555 29.148 29.700 0.005 0.000 0.746 167 E HN 0.198 nan 8.360 nan 0.000 0.452 168 c N 0.354 118.985 118.600 0.053 0.000 2.429 168 c HA -0.100 4.469 4.570 -0.001 0.000 0.277 168 c C 2.708 176.897 174.090 0.165 0.000 1.262 168 c CA 1.467 57.858 56.329 0.102 0.000 1.733 168 c CB -1.051 41.511 42.510 0.086 0.000 2.010 168 c HN 0.602 nan 8.230 nan 0.000 0.483 169 Q N 1.063 120.941 119.800 0.130 0.000 2.135 169 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 169 Q C 2.119 178.197 176.000 0.129 0.000 0.981 169 Q CA 1.910 57.804 55.803 0.152 0.000 0.856 169 Q CB -0.382 28.421 28.738 0.108 0.000 0.902 169 Q HN 0.652 nan 8.270 nan 0.000 0.425 170 K N -0.707 119.737 120.400 0.073 0.000 2.147 170 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 170 K C 1.676 178.277 176.600 0.001 0.000 1.049 170 K CA 1.024 57.333 56.287 0.036 0.000 0.936 170 K CB 0.125 32.634 32.500 0.015 0.000 0.722 170 K HN 0.097 nan 8.250 nan 0.000 0.446 171 R N -0.483 119.996 120.500 -0.035 0.000 2.297 171 R HA 0.099 4.438 4.340 -0.001 0.000 0.197 171 R C -0.061 175.984 176.300 -0.424 0.000 0.943 171 R CA 0.507 56.468 56.100 -0.231 0.000 1.038 171 R CB 0.040 30.151 30.300 -0.316 0.000 0.957 171 R HN 0.182 nan 8.270 nan 0.000 0.484 172 Y N -1.160 119.196 120.300 0.093 0.000 2.457 172 Y HA 0.330 4.879 4.550 -0.001 0.000 0.343 172 Y C 1.376 177.402 175.900 0.210 0.000 0.994 172 Y CA -0.555 57.665 58.100 0.200 0.000 1.031 172 Y CB 2.017 40.608 38.460 0.218 0.000 1.246 172 Y HN 0.141 nan 8.280 nan 0.000 0.449 173 G N 1.121 110.007 108.800 0.144 0.000 2.376 173 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.298 173 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.298 173 G C 0.012 174.811 174.900 -0.168 0.000 1.062 173 G CA 1.799 46.885 45.100 -0.024 0.000 0.682 173 G HN 0.765 nan 8.290 nan 0.000 0.567 174 H N -1.728 117.431 119.070 0.148 0.000 2.771 174 H HA 0.690 5.246 4.556 -0.001 0.000 0.344 174 H C 0.022 175.414 175.328 0.107 0.000 1.260 174 H CA -0.701 55.415 56.048 0.114 0.000 1.276 174 H CB 1.233 31.109 29.762 0.190 0.000 1.881 174 H HN 0.072 nan 8.280 nan 0.000 0.615 175 K N 1.817 122.354 120.400 0.229 0.000 2.521 175 K HA 0.257 4.577 4.320 -0.001 0.000 0.248 175 K C -1.180 175.510 176.600 0.151 0.000 0.978 175 K CA -0.534 55.843 56.287 0.149 0.000 0.947 175 K CB 0.415 32.967 32.500 0.086 0.000 1.165 175 K HN 0.403 nan 8.250 nan 0.000 0.445 176 I N 5.296 125.955 120.570 0.149 0.000 2.329 176 I HA 0.021 4.190 4.170 -0.001 0.000 0.295 176 I C 1.012 177.173 176.117 0.073 0.000 1.109 176 I CA -0.028 61.338 61.300 0.110 0.000 1.297 176 I CB -0.166 37.895 38.000 0.103 0.000 1.433 176 I HN 0.641 nan 8.210 nan 0.000 0.509 177 T N 2.718 117.292 114.554 0.033 0.000 2.847 177 T HA 0.194 4.544 4.350 -0.001 0.000 0.279 177 T C 1.556 176.239 174.700 -0.027 0.000 0.984 177 T CA -0.401 61.695 62.100 -0.006 0.000 0.988 177 T CB 0.894 69.691 68.868 -0.119 0.000 1.040 177 T HN 0.667 nan 8.240 nan 0.000 0.528 178 H N 0.114 119.173 119.070 -0.018 0.000 2.561 178 H HA 0.122 4.678 4.556 -0.001 0.000 0.278 178 H C 0.854 176.157 175.328 -0.041 0.000 1.014 178 H CA 0.414 56.449 56.048 -0.022 0.000 1.211 178 H CB -0.117 29.630 29.762 -0.027 0.000 1.365 178 H HN 0.585 nan 8.280 nan 0.000 0.594 179 K N 0.464 120.581 120.400 -0.471 0.000 2.444 179 K HA 0.203 4.522 4.320 -0.001 0.000 0.193 179 K C 0.302 176.845 176.600 -0.095 0.000 1.024 179 K CA 0.113 56.198 56.287 -0.337 0.000 1.077 179 K CB 0.442 32.633 32.500 -0.515 0.000 0.833 179 K HN 0.348 nan 8.250 nan 0.000 0.517 180 M N 0.486 120.051 119.600 -0.058 0.000 2.664 180 M HA 0.479 4.958 4.480 -0.001 0.000 0.314 180 M C -0.782 175.532 176.300 0.023 0.000 1.200 180 M CA -0.809 54.493 55.300 0.004 0.000 0.916 180 M CB 2.398 35.001 32.600 0.006 0.000 1.717 180 M HN -0.114 nan 8.290 nan 0.000 0.470 181 I N 0.449 121.044 120.570 0.041 0.000 2.656 181 I HA 0.518 4.687 4.170 -0.001 0.000 0.292 181 I C -1.576 174.584 176.117 0.071 0.000 1.144 181 I CA -0.382 60.943 61.300 0.041 0.000 1.038 181 I CB 1.431 39.449 38.000 0.031 0.000 1.244 181 I HN 0.769 nan 8.210 nan 0.000 0.420 182 c N 5.473 124.095 118.600 0.036 0.000 2.562 182 c HA 1.018 5.587 4.570 -0.001 0.000 0.332 182 c C -0.035 174.067 174.090 0.020 0.000 1.201 182 c CA -0.446 55.919 56.329 0.060 0.000 1.803 182 c CB 1.037 43.549 42.510 0.004 0.000 2.328 182 c HN 0.853 nan 8.230 nan 0.000 0.500 183 A N 0.722 123.578 122.820 0.060 0.000 2.517 183 A HA 0.718 5.037 4.320 -0.001 0.000 0.297 183 A C -1.758 175.812 177.584 -0.023 0.000 1.050 183 A CA -0.423 51.583 52.037 -0.053 0.000 0.694 183 A CB 0.537 19.423 19.000 -0.190 0.000 1.277 183 A HN 0.759 nan 8.150 nan 0.000 0.400 184 Y N 1.148 121.431 120.300 -0.027 0.000 2.308 184 Y HA 0.422 4.971 4.550 -0.001 0.000 0.329 184 Y C 1.705 177.589 175.900 -0.026 0.000 1.111 184 Y CA -0.214 57.868 58.100 -0.030 0.000 1.179 184 Y CB 1.350 39.790 38.460 -0.034 0.000 1.201 184 Y HN 0.951 nan 8.280 nan 0.000 0.483 185 R N 2.117 122.682 120.500 0.108 0.000 2.119 185 R HA -0.207 4.132 4.340 -0.001 0.000 0.246 185 R C 1.471 177.804 176.300 0.054 0.000 1.146 185 R CA 2.372 58.504 56.100 0.053 0.000 0.962 185 R CB -0.239 30.083 30.300 0.037 0.000 0.863 185 R HN 0.805 nan 8.270 nan 0.000 0.442 186 E N -0.200 120.047 120.200 0.079 0.000 2.479 186 E HA 0.113 4.462 4.350 -0.001 0.000 0.193 186 E C 0.344 176.966 176.600 0.036 0.000 1.049 186 E CA 0.589 57.012 56.400 0.038 0.000 0.870 186 E CB -0.359 29.351 29.700 0.016 0.000 0.944 186 E HN 0.396 nan 8.360 nan 0.000 0.492 187 G N 2.153 111.003 108.800 0.084 0.000 2.854 187 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.686 187 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.686 187 G C -0.705 174.212 174.900 0.029 0.000 1.202 187 G CA -0.022 45.123 45.100 0.076 0.000 0.878 187 G HN 0.269 nan 8.290 nan 0.000 0.583 188 K N 0.450 120.873 120.400 0.039 0.000 6.677 188 K HA -0.059 4.261 4.320 -0.001 0.000 0.638 188 K C -0.219 176.462 176.600 0.135 0.000 2.505 188 K CA 1.807 58.146 56.287 0.086 0.000 1.869 188 K CB -0.033 32.539 32.500 0.119 0.000 1.896 188 K HN 1.113 nan 8.250 nan 0.000 0.278 189 D N -0.547 119.907 120.400 0.090 0.000 2.742 189 D HA 0.499 5.139 4.640 -0.001 0.000 0.262 189 D C -1.403 174.937 176.300 0.067 0.000 1.240 189 D CA 0.218 54.269 54.000 0.085 0.000 0.752 189 D CB 1.212 42.051 40.800 0.065 0.000 1.290 189 D HN 0.491 nan 8.370 nan 0.000 0.420 190 A N 0.166 123.026 122.820 0.068 0.000 2.296 190 A HA 0.672 4.991 4.320 -0.001 0.000 0.264 190 A C 0.224 177.816 177.584 0.014 0.000 1.097 190 A CA -0.016 52.044 52.037 0.038 0.000 0.811 190 A CB 0.535 19.549 19.000 0.024 0.000 1.072 190 A HN 0.681 nan 8.150 nan 0.000 0.495 191 c N -0.712 117.898 118.600 0.017 0.000 3.258 191 c HA 0.600 5.170 4.570 -0.001 0.000 0.376 191 c C -0.212 173.850 174.090 -0.046 0.000 1.869 191 c CA -0.788 55.547 56.329 0.009 0.000 1.189 191 c CB 0.776 43.331 42.510 0.075 0.000 2.230 191 c HN 1.062 nan 8.230 nan 0.000 0.432 192 K N 0.429 120.726 120.400 -0.172 0.000 2.447 192 K HA 0.420 4.740 4.320 -0.001 0.000 0.281 192 K C 0.916 177.311 176.600 -0.341 0.000 1.031 192 K CA 1.723 57.787 56.287 -0.373 0.000 1.019 192 K CB -0.080 31.954 32.500 -0.777 0.000 0.918 192 K HN 1.472 nan 8.250 nan 0.000 0.476 193 G N 3.658 112.399 108.800 -0.099 0.000 2.232 193 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.226 193 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.226 193 G C 0.478 175.536 174.900 0.263 0.000 0.996 193 G CA 0.226 45.405 45.100 0.132 0.000 0.626 193 G HN 0.746 nan 8.290 nan 0.000 0.509 194 D N 1.056 121.536 120.400 0.134 0.000 2.333 194 D HA 0.182 4.822 4.640 -0.001 0.000 0.208 194 D C 1.389 177.762 176.300 0.122 0.000 0.984 194 D CA 0.716 54.797 54.000 0.136 0.000 0.873 194 D CB 0.073 40.913 40.800 0.067 0.000 0.935 194 D HN 0.350 nan 8.370 nan 0.000 0.521 195 S N -0.428 115.333 115.700 0.103 0.000 2.599 195 S HA 0.209 4.678 4.470 -0.001 0.000 0.303 195 S C 1.578 176.205 174.600 0.045 0.000 1.267 195 S CA 0.985 59.242 58.200 0.096 0.000 1.055 195 S CB 0.670 63.957 63.200 0.145 0.000 0.790 195 S HN 0.504 nan 8.310 nan 0.000 0.500 196 G N 2.235 111.052 108.800 0.028 0.000 2.225 196 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.254 196 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.254 196 G C 0.565 175.518 174.900 0.089 0.000 0.988 196 G CA 0.314 45.424 45.100 0.016 0.000 0.625 196 G HN 1.129 nan 8.290 nan 0.000 0.527 197 G N -0.540 108.330 108.800 0.118 0.000 2.447 197 G HA2 0.650 4.609 3.960 -0.001 0.000 0.269 197 G HA3 0.650 4.609 3.960 -0.001 0.000 0.269 197 G C 0.271 175.253 174.900 0.137 0.000 1.455 197 G CA 1.171 46.350 45.100 0.132 0.000 1.061 197 G HN 1.548 nan 8.290 nan 0.000 0.545 202 V N 1.366 121.192 119.914 -0.146 0.000 3.202 202 V HA -0.262 3.857 4.120 -0.001 0.000 0.258 202 V C 0.271 176.224 176.094 -0.234 0.000 1.750 202 V CA 1.327 63.543 62.300 -0.140 0.000 1.639 202 V CB 0.061 31.868 31.823 -0.026 0.000 0.838 202 V HN 0.651 nan 8.190 nan 0.000 0.434 203 W N 4.900 126.096 121.300 -0.173 0.000 2.287 203 W HA 0.545 5.205 4.660 0.000 0.000 0.313 203 W C 0.497 176.710 176.519 -0.510 0.000 1.267 203 W CA -0.053 57.159 57.345 -0.221 0.000 1.201 203 W CB 0.484 29.749 29.460 -0.326 0.000 1.196 203 W HN 0.659 nan 8.180 nan 0.000 0.536 210 V N 1.610 121.456 119.914 -0.113 0.000 2.407 210 V HA 0.442 4.561 4.120 -0.001 0.000 0.245 210 V C 1.288 177.340 176.094 -0.069 0.000 1.041 210 V CA 1.608 63.810 62.300 -0.163 0.000 1.040 210 V CB -0.142 31.439 31.823 -0.404 0.000 0.671 210 V HN 0.777 nan 8.190 nan 0.000 0.455 211 G N -1.093 107.665 108.800 -0.070 0.000 2.680 211 G HA2 0.704 4.663 3.960 -0.001 0.000 0.290 211 G HA3 0.704 4.663 3.960 -0.001 0.000 0.290 211 G C -1.551 173.407 174.900 0.097 0.000 1.355 211 G CA -0.639 44.468 45.100 0.012 0.000 0.903 211 G HN 0.078 nan 8.290 nan 0.000 0.474 212 I N 0.906 121.581 120.570 0.175 0.000 2.418 212 I HA 0.246 4.415 4.170 -0.001 0.000 0.287 212 I C 0.219 176.477 176.117 0.234 0.000 1.008 212 I CA -0.621 60.784 61.300 0.174 0.000 1.104 212 I CB 2.196 40.239 38.000 0.072 0.000 1.264 212 I HN 0.288 nan 8.210 nan 0.000 0.438 213 T N 3.927 118.624 114.554 0.239 0.000 2.866 213 T HA -0.005 4.344 4.350 -0.001 0.000 0.293 213 T C 0.762 175.438 174.700 -0.040 0.000 1.005 213 T CA 0.440 62.528 62.100 -0.020 0.000 1.162 213 T CB 0.870 69.763 68.868 0.042 0.000 0.968 213 T HN 0.778 nan 8.240 nan 0.000 0.530 214 S N 2.994 118.583 115.700 -0.185 0.000 3.393 214 S HA 0.454 4.924 4.470 -0.001 0.000 0.209 214 S C -0.769 173.870 174.600 0.065 0.000 0.897 214 S CA -0.448 57.793 58.200 0.067 0.000 0.825 214 S CB 0.450 63.719 63.200 0.115 0.000 0.898 214 S HN 0.860 nan 8.310 nan 0.000 0.615 215 W N 0.180 121.294 121.300 -0.309 0.000 2.988 215 W HA 0.675 5.334 4.660 -0.001 0.000 0.355 215 W C -0.520 175.823 176.519 -0.293 0.000 1.233 215 W CA -0.536 56.630 57.345 -0.300 0.000 1.176 215 W CB 0.364 29.633 29.460 -0.319 0.000 1.477 215 W HN 0.621 nan 8.180 nan 0.000 0.582 216 G N 0.382 109.175 108.800 -0.013 0.000 2.466 216 G HA2 0.360 4.319 3.960 -0.001 0.000 0.291 216 G HA3 0.360 4.319 3.960 -0.001 0.000 0.291 216 G C -2.092 172.922 174.900 0.191 0.000 1.460 216 G CA -0.929 44.092 45.100 -0.132 0.000 0.791 216 G HN 0.432 nan 8.290 nan 0.000 0.505 217 E N 0.488 120.867 120.200 0.298 0.000 2.052 217 E HA 0.522 4.871 4.350 -0.001 0.000 0.283 217 E C 1.038 177.722 176.600 0.140 0.000 1.071 217 E CA 1.361 57.922 56.400 0.268 0.000 0.851 217 E CB 0.103 29.991 29.700 0.315 0.000 1.066 217 E HN 1.860 nan 8.360 nan 0.000 0.396 218 G N 3.155 112.021 108.800 0.111 0.000 2.569 218 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.259 218 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.259 218 G C -0.564 174.373 174.900 0.061 0.000 1.263 218 G CA -0.191 44.956 45.100 0.078 0.000 0.928 218 G HN 0.778 nan 8.290 nan 0.000 0.572 219 c N -0.369 118.265 118.600 0.056 0.000 2.551 219 c HA 0.828 5.397 4.570 -0.001 0.000 0.332 219 c C 1.113 175.231 174.090 0.045 0.000 1.139 219 c CA 0.970 57.328 56.329 0.048 0.000 1.328 219 c CB 0.423 42.970 42.510 0.062 0.000 1.903 219 c HN 2.692 nan 8.230 nan 0.000 0.459 220 A N 2.574 125.419 122.820 0.043 0.000 2.899 220 A HA -0.212 4.107 4.320 -0.001 0.000 0.257 220 A C 0.349 177.955 177.584 0.036 0.000 1.335 220 A CA 1.111 53.176 52.037 0.047 0.000 0.924 220 A CB -2.038 16.988 19.000 0.043 0.000 1.105 220 A HN 0.902 nan 8.150 nan 0.000 0.765 221 Q N -0.155 119.662 119.800 0.029 0.000 2.373 221 Q HA 0.336 4.675 4.340 -0.001 0.000 0.255 221 Q C 0.796 176.801 176.000 0.007 0.000 0.980 221 Q CA -0.011 55.802 55.803 0.016 0.000 0.882 221 Q CB 0.535 29.280 28.738 0.011 0.000 1.249 221 Q HN 0.780 nan 8.270 nan 0.000 0.438 222 R N 1.359 121.860 120.500 0.001 0.000 2.590 222 R HA -0.005 4.335 4.340 -0.001 0.000 0.274 222 R C -0.382 175.901 176.300 -0.028 0.000 1.061 222 R CA -0.047 56.052 56.100 -0.002 0.000 1.081 222 R CB 0.327 30.626 30.300 -0.003 0.000 0.984 222 R HN 0.712 nan 8.270 nan 0.000 0.448 223 E N 0.451 120.632 120.200 -0.032 0.000 2.971 223 E HA -0.205 4.145 4.350 -0.001 0.000 0.278 223 E C -0.708 175.806 176.600 -0.143 0.000 1.009 223 E CA 0.669 57.026 56.400 -0.071 0.000 0.862 223 E CB -0.545 29.114 29.700 -0.068 0.000 1.436 223 E HN 0.613 nan 8.360 nan 0.000 0.434 224 R N -0.384 120.048 120.500 -0.113 0.000 2.644 224 R HA 0.264 4.603 4.340 -0.001 0.000 0.271 224 R C -2.730 173.554 176.300 -0.027 0.000 1.687 224 R CA -1.661 54.338 56.100 -0.169 0.000 1.655 224 R CB 0.967 31.200 30.300 -0.111 0.000 1.285 224 R HN -0.008 nan 8.270 nan 0.000 0.643 225 P HA 0.061 nan 4.420 nan 0.000 0.269 225 P C 0.582 177.898 177.300 0.028 0.000 1.215 225 P CA -0.044 63.080 63.100 0.041 0.000 0.780 225 P CB 0.740 32.461 31.700 0.034 0.000 0.898 226 G N 0.872 109.663 108.800 -0.015 0.000 2.483 226 G HA2 0.394 4.354 3.960 -0.001 0.000 0.248 226 G HA3 0.394 4.354 3.960 -0.001 0.000 0.248 226 G C -0.687 174.000 174.900 -0.354 0.000 1.248 226 G CA -0.297 44.674 45.100 -0.214 0.000 0.838 226 G HN 0.353 nan 8.290 nan 0.000 0.566 227 V N 2.114 121.533 119.914 -0.825 0.000 2.435 227 V HA 0.466 4.586 4.120 -0.001 0.000 0.290 227 V C -0.869 174.767 176.094 -0.763 0.000 1.030 227 V CA -0.586 61.208 62.300 -0.843 0.000 0.881 227 V CB 0.823 31.640 31.823 -1.678 0.000 0.983 227 V HN 0.626 nan 8.190 nan 0.000 0.445 228 Y N 0.736 120.883 120.300 -0.254 0.000 2.536 228 Y HA 0.489 5.039 4.550 -0.001 0.000 0.347 228 Y C 0.771 176.633 175.900 -0.064 0.000 1.000 228 Y CA -0.916 57.111 58.100 -0.121 0.000 1.051 228 Y CB 1.811 40.217 38.460 -0.091 0.000 1.259 228 Y HN 0.523 nan 8.280 nan 0.000 0.468 229 T N 1.921 116.544 114.554 0.115 0.000 2.870 229 T HA -0.003 4.346 4.350 -0.001 0.000 0.300 229 T C 0.081 174.845 174.700 0.107 0.000 0.989 229 T CA -0.271 61.865 62.100 0.061 0.000 1.139 229 T CB -0.086 68.749 68.868 -0.055 0.000 0.920 229 T HN 0.384 nan 8.240 nan 0.000 0.537 230 N N 3.427 122.210 118.700 0.139 0.000 2.448 230 N HA 0.087 4.827 4.740 -0.001 0.000 0.250 230 N C 1.069 176.711 175.510 0.220 0.000 1.136 230 N CA -0.263 52.867 53.050 0.133 0.000 0.953 230 N CB 0.220 38.756 38.487 0.082 0.000 1.251 230 N HN 0.328 nan 8.380 nan 0.000 0.502 231 V N 3.439 123.458 119.914 0.175 0.000 2.332 231 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 231 V C 2.253 178.490 176.094 0.239 0.000 1.055 231 V CA 1.425 63.860 62.300 0.224 0.000 1.038 231 V CB -0.489 31.411 31.823 0.127 0.000 0.651 231 V HN 0.569 nan 8.190 nan 0.000 0.450 232 V N 0.118 120.123 119.914 0.151 0.000 2.546 232 V HA -0.220 3.900 4.120 -0.001 0.000 0.254 232 V C 2.348 178.491 176.094 0.082 0.000 1.076 232 V CA 1.956 64.326 62.300 0.117 0.000 1.087 232 V CB -0.412 31.470 31.823 0.098 0.000 0.674 232 V HN 0.593 nan 8.190 nan 0.000 0.470 233 E N -1.031 119.189 120.200 0.034 0.000 2.511 233 E HA -0.049 4.300 4.350 -0.001 0.000 0.196 233 E C 0.622 176.987 176.600 -0.391 0.000 1.066 233 E CA 0.627 56.911 56.400 -0.192 0.000 0.871 233 E CB 0.055 29.539 29.700 -0.360 0.000 0.863 233 E HN 0.871 nan 8.360 nan 0.000 0.520 234 Y N -1.102 119.265 120.300 0.111 0.000 2.675 234 Y HA 0.018 4.568 4.550 -0.001 0.000 0.248 234 Y C 1.822 177.873 175.900 0.253 0.000 1.161 234 Y CA -0.259 57.966 58.100 0.208 0.000 1.203 234 Y CB 0.192 38.763 38.460 0.185 0.000 1.262 234 Y HN -0.116 nan 8.280 nan 0.000 0.544 235 V N -2.495 117.567 119.914 0.247 0.000 2.332 235 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 235 V C 1.699 177.882 176.094 0.149 0.000 1.055 235 V CA 2.260 64.665 62.300 0.175 0.000 1.038 235 V CB -0.187 31.701 31.823 0.110 0.000 0.651 235 V HN 0.179 nan 8.190 nan 0.000 0.450 236 D N -0.727 119.763 120.400 0.151 0.000 2.117 236 D HA -0.170 4.469 4.640 -0.001 0.000 0.198 236 D C 1.669 178.059 176.300 0.149 0.000 0.982 236 D CA 1.762 55.832 54.000 0.117 0.000 0.828 236 D CB -0.395 40.470 40.800 0.109 0.000 0.967 236 D HN 0.742 nan 8.370 nan 0.000 0.464 237 W N 1.671 123.021 121.300 0.083 0.000 2.358 237 W HA -0.113 4.546 4.660 -0.001 0.000 0.303 237 W C 2.072 178.601 176.519 0.016 0.000 1.208 237 W CA 1.169 58.563 57.345 0.083 0.000 1.274 237 W CB -0.393 29.212 29.460 0.241 0.000 1.138 237 W HN -0.133 nan 8.180 nan 0.000 0.515 238 I N 0.274 120.923 120.570 0.130 0.000 2.226 238 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 238 I C 2.353 178.265 176.117 -0.342 0.000 1.100 238 I CA 1.204 62.395 61.300 -0.181 0.000 1.374 238 I CB -0.834 37.199 38.000 0.055 0.000 1.057 238 I HN 0.060 nan 8.210 nan 0.000 0.413 239 L N 0.812 121.924 121.223 -0.186 0.000 2.141 239 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 239 L C 2.381 179.104 176.870 -0.245 0.000 1.094 239 L CA 1.807 56.531 54.840 -0.194 0.000 0.763 239 L CB -0.676 41.330 42.059 -0.089 0.000 0.908 239 L HN 0.251 nan 8.230 nan 0.000 0.437 240 E N -0.841 119.200 120.200 -0.265 0.000 2.072 240 E HA -0.183 4.167 4.350 -0.001 0.000 0.190 240 E C 1.572 177.956 176.600 -0.360 0.000 0.982 240 E CA 0.717 56.961 56.400 -0.259 0.000 0.803 240 E CB 0.167 29.739 29.700 -0.212 0.000 0.755 240 E HN 0.336 nan 8.360 nan 0.000 0.453 241 K N 0.082 120.128 120.400 -0.589 0.000 2.305 241 K HA -0.011 4.308 4.320 -0.001 0.000 0.199 241 K C 2.095 178.306 176.600 -0.648 0.000 1.047 241 K CA 1.325 57.243 56.287 -0.616 0.000 0.976 241 K CB -0.082 31.848 32.500 -0.949 0.000 0.765 241 K HN 0.288 nan 8.250 nan 0.000 0.474 242 T N -1.869 112.211 114.554 -0.789 0.000 3.067 242 T HA 0.069 4.419 4.350 -0.001 0.000 0.257 242 T C 0.915 175.371 174.700 -0.407 0.000 1.105 242 T CA 0.059 61.510 62.100 -1.080 0.000 1.104 242 T CB 0.188 68.386 68.868 -1.117 0.000 0.925 242 T HN 0.003 nan 8.240 nan 0.000 0.498 243 Q N 1.465 121.112 119.800 -0.256 0.000 2.349 243 Q HA 0.628 4.967 4.340 -0.001 0.000 0.254 243 Q C 0.077 176.057 176.000 -0.033 0.000 0.980 243 Q CA -0.647 55.096 55.803 -0.100 0.000 0.924 243 Q CB 1.360 30.039 28.738 -0.099 0.000 1.209 243 Q HN 0.577 nan 8.270 nan 0.000 0.445 244 A N 0.000 122.843 122.820 0.038 0.000 2.254 244 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.068 52.037 0.052 0.000 0.836 244 A CB 0.000 19.046 19.000 0.077 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486