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 1b4s_1_C DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.042 176.094 -0.087 0.000 1.182 6 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 6 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 7 N N 1.949 120.561 118.700 -0.147 0.000 3.063 7 N HA 0.015 4.756 4.740 0.000 0.000 0.327 7 N C 0.152 175.569 175.510 -0.155 0.000 1.225 7 N CA -0.014 52.931 53.050 -0.175 0.000 1.184 7 N CB 0.010 38.292 38.487 -0.341 0.000 1.438 7 N HN 0.584 nan 8.380 nan 0.000 0.555 8 K N 0.630 120.977 120.400 -0.089 0.000 2.455 8 K HA 0.042 4.362 4.320 0.000 0.000 0.206 8 K C 0.007 176.581 176.600 -0.044 0.000 1.027 8 K CA -0.241 56.009 56.287 -0.060 0.000 1.113 8 K CB 0.445 32.913 32.500 -0.053 0.000 0.850 8 K HN 0.480 nan 8.250 nan 0.000 0.503 9 E N 1.723 121.897 120.200 -0.043 0.000 2.442 9 E HA -0.041 4.309 4.350 0.000 0.000 0.262 9 E C -0.710 175.855 176.600 -0.059 0.000 1.004 9 E CA 0.508 56.883 56.400 -0.042 0.000 0.928 9 E CB 0.585 30.263 29.700 -0.037 0.000 0.937 9 E HN 0.073 nan 8.360 nan 0.000 0.446 10 R N 2.125 122.592 120.500 -0.055 0.000 2.750 10 R HA 0.417 4.757 4.340 0.000 0.000 0.281 10 R C -0.858 175.409 176.300 -0.055 0.000 0.972 10 R CA -0.731 55.329 56.100 -0.067 0.000 0.912 10 R CB 2.365 32.631 30.300 -0.057 0.000 1.187 10 R HN 0.456 nan 8.270 nan 0.000 0.464 11 T N 1.160 115.669 114.554 -0.075 0.000 2.906 11 T HA 0.521 4.871 4.350 0.000 0.000 0.295 11 T C -1.648 173.043 174.700 -0.015 0.000 1.061 11 T CA -0.574 61.500 62.100 -0.043 0.000 1.000 11 T CB 0.911 69.707 68.868 -0.118 0.000 1.103 11 T HN 0.369 nan 8.240 nan 0.000 0.486 12 F N 4.382 124.286 119.950 -0.076 0.000 2.421 12 F HA 0.790 5.317 4.527 0.000 0.000 0.337 12 F C -1.480 174.247 175.800 -0.122 0.000 1.105 12 F CA -0.749 57.197 58.000 -0.091 0.000 1.049 12 F CB 0.660 39.631 39.000 -0.049 0.000 1.139 12 F HN 0.428 nan 8.300 nan 0.000 0.479 13 L N 5.083 125.577 121.223 -1.215 0.000 2.371 13 L HA 0.887 5.228 4.340 0.000 0.000 0.262 13 L C -1.128 175.090 176.870 -1.087 0.000 1.006 13 L CA -1.250 53.088 54.840 -0.836 0.000 0.818 13 L CB 2.215 43.973 42.059 -0.501 0.000 1.354 13 L HN 0.769 nan 8.230 nan 0.000 0.415 14 A N 1.498 123.976 122.820 -0.569 0.000 2.466 14 A HA 0.621 4.941 4.320 0.000 0.000 0.284 14 A C -1.081 176.406 177.584 -0.161 0.000 1.049 14 A CA -0.437 51.343 52.037 -0.429 0.000 0.760 14 A CB 1.457 20.181 19.000 -0.461 0.000 1.274 14 A HN 0.309 nan 8.150 nan 0.000 0.412 15 V N 4.205 124.053 119.914 -0.109 0.000 2.415 15 V HA 0.067 4.187 4.120 0.000 0.000 0.267 15 V C 0.786 176.868 176.094 -0.020 0.000 1.042 15 V CA 0.108 62.390 62.300 -0.029 0.000 1.000 15 V CB -0.062 31.751 31.823 -0.018 0.000 1.015 15 V HN 0.889 nan 8.190 nan 0.000 0.478 16 K N 5.990 126.406 120.400 0.027 0.000 2.234 16 K HA 0.095 4.416 4.320 0.000 0.000 0.251 16 K C -1.449 175.133 176.600 -0.030 0.000 1.011 16 K CA -0.989 55.305 56.287 0.013 0.000 0.889 16 K CB 0.065 32.652 32.500 0.145 0.000 1.011 16 K HN 0.280 nan 8.250 nan 0.000 0.505 17 P HA -0.236 nan 4.420 nan 0.000 0.217 17 P C 0.519 177.859 177.300 0.066 0.000 1.148 17 P CA 1.478 64.498 63.100 -0.133 0.000 0.828 17 P CB 0.063 31.541 31.700 -0.370 0.000 0.783 18 D N -1.199 119.358 120.400 0.261 0.000 2.123 18 D HA -0.084 4.556 4.640 0.000 0.000 0.200 18 D C 2.214 178.588 176.300 0.123 0.000 0.976 18 D CA 1.635 55.789 54.000 0.258 0.000 0.831 18 D CB -1.490 39.516 40.800 0.343 0.000 0.974 18 D HN 0.133 nan 8.370 nan 0.000 0.469 19 G N 1.020 109.882 108.800 0.103 0.000 2.418 19 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 19 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 19 G C 1.938 176.835 174.900 -0.004 0.000 1.158 19 G CA 1.164 46.282 45.100 0.030 0.000 0.771 19 G HN 0.284 nan 8.290 nan 0.000 0.545 20 V N 1.562 121.481 119.914 0.008 0.000 2.295 20 V HA -0.116 4.004 4.120 0.000 0.000 0.246 20 V C 3.330 179.425 176.094 0.001 0.000 1.049 20 V CA 2.041 64.339 62.300 -0.004 0.000 1.024 20 V CB -0.884 30.937 31.823 -0.004 0.000 0.648 20 V HN 0.458 nan 8.190 nan 0.000 0.447 21 A N -0.088 122.744 122.820 0.020 0.000 1.972 21 A HA -0.189 4.131 4.320 0.000 0.000 0.219 21 A C 2.235 179.827 177.584 0.013 0.000 1.169 21 A CA 1.464 53.516 52.037 0.024 0.000 0.635 21 A CB -0.464 18.566 19.000 0.051 0.000 0.810 21 A HN 0.541 nan 8.150 nan 0.000 0.446 22 R N -0.975 119.528 120.500 0.006 0.000 2.319 22 R HA 0.192 4.532 4.340 0.000 0.000 0.204 22 R C 1.034 177.305 176.300 -0.049 0.000 0.954 22 R CA 0.420 56.512 56.100 -0.014 0.000 1.066 22 R CB -0.257 30.036 30.300 -0.013 0.000 0.991 22 R HN 0.628 nan 8.270 nan 0.000 0.486 23 G N 1.461 110.234 108.800 -0.045 0.000 2.273 23 G HA2 -0.252 3.709 3.960 0.000 0.000 0.280 23 G HA3 -0.252 3.709 3.960 0.000 0.000 0.280 23 G C 0.260 175.098 174.900 -0.103 0.000 1.047 23 G CA -0.009 45.057 45.100 -0.057 0.000 0.869 23 G HN 0.341 nan 8.290 nan 0.000 0.502 24 L N -0.460 120.681 121.223 -0.136 0.000 2.965 24 L HA 0.218 4.559 4.340 0.000 0.000 0.254 24 L C 2.240 179.025 176.870 -0.142 0.000 1.220 24 L CA -0.400 54.304 54.840 -0.227 0.000 1.023 24 L CB 0.591 42.416 42.059 -0.390 0.000 1.355 24 L HN 0.170 nan 8.230 nan 0.000 0.545 25 V N 0.456 120.327 119.914 -0.072 0.000 2.270 25 V HA -0.165 3.956 4.120 0.000 0.000 0.245 25 V C 2.556 178.647 176.094 -0.005 0.000 1.043 25 V CA 2.317 64.602 62.300 -0.026 0.000 1.014 25 V CB -0.857 30.960 31.823 -0.010 0.000 0.645 25 V HN 0.604 nan 8.190 nan 0.000 0.447 26 G N -0.332 108.459 108.800 -0.014 0.000 2.422 26 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 26 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 26 G C 1.487 176.387 174.900 -0.000 0.000 1.146 26 G CA 1.083 46.186 45.100 0.005 0.000 0.769 26 G HN 0.547 nan 8.290 nan 0.000 0.547 27 E N 0.769 120.942 120.200 -0.046 0.000 2.038 27 E HA -0.118 4.232 4.350 0.000 0.000 0.195 27 E C 2.393 178.977 176.600 -0.027 0.000 1.000 27 E CA 1.094 57.462 56.400 -0.055 0.000 0.803 27 E CB -0.410 29.189 29.700 -0.170 0.000 0.750 27 E HN 0.504 nan 8.360 nan 0.000 0.448 28 I N 0.182 120.739 120.570 -0.023 0.000 2.179 28 I HA -0.243 3.927 4.170 0.000 0.000 0.242 28 I C 2.383 178.568 176.117 0.113 0.000 1.088 28 I CA 1.109 62.433 61.300 0.040 0.000 1.357 28 I CB -0.279 37.774 38.000 0.088 0.000 1.051 28 I HN 0.167 nan 8.210 nan 0.000 0.409 29 I N 0.759 121.424 120.570 0.158 0.000 2.286 29 I HA -0.290 3.880 4.170 0.000 0.000 0.248 29 I C 2.756 178.986 176.117 0.188 0.000 1.115 29 I CA 1.289 62.749 61.300 0.267 0.000 1.392 29 I CB -0.480 37.660 38.000 0.233 0.000 1.065 29 I HN 0.201 nan 8.210 nan 0.000 0.418 30 A N 0.881 123.750 122.820 0.081 0.000 1.930 30 A HA -0.180 4.140 4.320 0.000 0.000 0.217 30 A C 2.379 179.944 177.584 -0.031 0.000 1.175 30 A CA 1.308 53.367 52.037 0.037 0.000 0.627 30 A CB -0.499 18.511 19.000 0.016 0.000 0.815 30 A HN 0.318 nan 8.150 nan 0.000 0.443 31 R N -1.877 118.549 120.500 -0.122 0.000 2.096 31 R HA -0.136 4.204 4.340 0.000 0.000 0.235 31 R C 1.797 177.862 176.300 -0.391 0.000 1.127 31 R CA 1.717 57.650 56.100 -0.278 0.000 0.968 31 R CB -0.401 29.664 30.300 -0.391 0.000 0.861 31 R HN 0.676 nan 8.270 nan 0.000 0.440 32 Y N 0.544 120.742 120.300 -0.171 0.000 2.365 32 Y HA -0.013 4.537 4.550 0.000 0.000 0.293 32 Y C 2.055 177.874 175.900 -0.136 0.000 1.119 32 Y CA 0.656 58.571 58.100 -0.308 0.000 1.203 32 Y CB -0.009 37.847 38.460 -1.006 0.000 1.026 32 Y HN 0.066 nan 8.280 nan 0.000 0.549 33 E N 0.135 120.410 120.200 0.127 0.000 2.072 33 E HA -0.181 4.169 4.350 0.000 0.000 0.190 33 E C 1.884 178.502 176.600 0.031 0.000 0.982 33 E CA 0.960 57.466 56.400 0.176 0.000 0.803 33 E CB -0.026 29.777 29.700 0.173 0.000 0.755 33 E HN 0.243 nan 8.360 nan 0.000 0.453 34 K N 1.057 121.437 120.400 -0.033 0.000 2.097 34 K HA -0.174 4.146 4.320 0.000 0.000 0.206 34 K C 1.954 178.466 176.600 -0.147 0.000 1.049 34 K CA 1.041 57.279 56.287 -0.081 0.000 0.933 34 K CB -0.011 32.435 32.500 -0.089 0.000 0.717 34 K HN -0.168 nan 8.250 nan 0.000 0.442 35 K N -0.964 119.310 120.400 -0.211 0.000 2.148 35 K HA -0.065 4.256 4.320 0.000 0.000 0.204 35 K C 0.899 177.197 176.600 -0.503 0.000 1.050 35 K CA 1.576 57.646 56.287 -0.362 0.000 0.942 35 K CB 0.114 32.353 32.500 -0.435 0.000 0.724 35 K HN 0.289 nan 8.250 nan 0.000 0.446 36 G N -1.830 106.746 108.800 -0.374 0.000 2.205 36 G HA2 -0.147 3.813 3.960 0.000 0.000 0.180 36 G HA3 -0.147 3.813 3.960 0.000 0.000 0.180 36 G C -0.339 174.495 174.900 -0.111 0.000 1.004 36 G CA -0.259 44.664 45.100 -0.295 0.000 0.670 36 G HN 0.089 nan 8.290 nan 0.000 0.496 37 F N 1.141 121.188 119.950 0.161 0.000 2.412 37 F HA 0.604 5.131 4.527 0.000 0.000 0.348 37 F C 0.861 176.915 175.800 0.423 0.000 1.102 37 F CA -1.238 56.942 58.000 0.299 0.000 1.196 37 F CB 1.526 40.693 39.000 0.279 0.000 1.144 37 F HN -0.058 nan 8.300 nan 0.000 0.541 38 V N 4.859 125.070 119.914 0.496 0.000 2.439 38 V HA 0.200 4.320 4.120 0.000 0.000 0.282 38 V C -0.209 175.838 176.094 -0.078 0.000 1.039 38 V CA -0.893 61.533 62.300 0.210 0.000 0.913 38 V CB 1.526 33.424 31.823 0.125 0.000 0.983 38 V HN 0.453 nan 8.190 nan 0.000 0.460 39 L N 6.698 127.699 121.223 -0.370 0.000 2.385 39 L HA 0.231 4.571 4.340 0.000 0.000 0.281 39 L C 0.842 177.471 176.870 -0.402 0.000 1.106 39 L CA 0.568 54.946 54.840 -0.769 0.000 0.856 39 L CB 1.198 42.861 42.059 -0.660 0.000 1.186 39 L HN 0.635 nan 8.230 nan 0.000 0.453 40 V N 2.130 121.807 119.914 -0.394 0.000 3.578 40 V HA 0.706 4.826 4.120 0.000 0.000 0.290 40 V C 0.564 176.456 176.094 -0.337 0.000 1.376 40 V CA 0.499 62.636 62.300 -0.271 0.000 1.083 40 V CB -0.158 31.550 31.823 -0.192 0.000 0.911 40 V HN 0.778 nan 8.190 nan 0.000 0.433 41 G N 0.292 108.811 108.800 -0.468 0.000 2.733 41 G HA2 0.635 4.595 3.960 0.000 0.000 0.297 41 G HA3 0.635 4.595 3.960 0.000 0.000 0.297 41 G C -2.138 172.496 174.900 -0.443 0.000 1.452 41 G CA -0.468 44.268 45.100 -0.606 0.000 0.940 41 G HN 0.647 nan 8.290 nan 0.000 0.547 42 L N 1.096 122.291 121.223 -0.048 0.000 2.666 42 L HA 0.805 5.145 4.340 0.000 0.000 0.259 42 L C -1.108 175.918 176.870 0.260 0.000 0.919 42 L CA -0.560 54.358 54.840 0.130 0.000 0.927 42 L CB 1.908 43.949 42.059 -0.031 0.000 1.423 42 L HN 0.970 nan 8.230 nan 0.000 0.426 43 K N 3.001 123.548 120.400 0.246 0.000 2.597 43 K HA 0.541 4.861 4.320 0.000 0.000 0.282 43 K C -1.920 174.719 176.600 0.065 0.000 0.975 43 K CA -0.966 55.395 56.287 0.122 0.000 0.867 43 K CB 1.762 34.306 32.500 0.074 0.000 1.465 43 K HN 0.578 nan 8.250 nan 0.000 0.417 44 Q N 2.657 122.480 119.800 0.039 0.000 2.331 44 Q HA 0.628 4.968 4.340 0.000 0.000 0.267 44 Q C -1.324 174.691 176.000 0.024 0.000 1.006 44 Q CA -0.872 54.948 55.803 0.029 0.000 0.818 44 Q CB 1.245 29.995 28.738 0.020 0.000 1.276 44 Q HN 0.700 nan 8.270 nan 0.000 0.450 45 L N -0.024 121.221 121.223 0.038 0.000 2.491 45 L HA 0.758 5.098 4.340 0.000 0.000 0.254 45 L C -1.398 175.493 176.870 0.034 0.000 1.048 45 L CA -1.244 53.612 54.840 0.027 0.000 0.855 45 L CB 1.799 43.872 42.059 0.023 0.000 1.466 45 L HN 0.271 nan 8.230 nan 0.000 0.409 46 V N 1.224 121.141 119.914 0.005 0.000 2.277 46 V HA 0.379 4.499 4.120 0.000 0.000 0.269 46 V C -2.062 174.015 176.094 -0.029 0.000 1.036 46 V CA -1.322 60.974 62.300 -0.007 0.000 0.821 46 V CB 0.424 32.236 31.823 -0.019 0.000 1.052 46 V HN 0.650 nan 8.190 nan 0.000 0.462 47 P HA 0.013 nan 4.420 nan 0.000 0.263 47 P C 0.239 177.462 177.300 -0.128 0.000 1.175 47 P CA 0.644 63.673 63.100 -0.118 0.000 0.761 47 P CB 0.293 31.960 31.700 -0.056 0.000 0.794 48 T N 2.849 117.292 114.554 -0.185 0.000 2.889 48 T HA 0.075 4.426 4.350 0.000 0.000 0.291 48 T C 1.389 176.011 174.700 -0.131 0.000 0.995 48 T CA -0.529 61.487 62.100 -0.138 0.000 1.092 48 T CB 0.789 69.569 68.868 -0.147 0.000 0.954 48 T HN 0.406 nan 8.240 nan 0.000 0.506 49 K N 1.902 122.253 120.400 -0.081 0.000 2.173 49 K HA -0.225 4.095 4.320 0.000 0.000 0.207 49 K C 1.006 177.573 176.600 -0.056 0.000 1.046 49 K CA 2.178 58.431 56.287 -0.057 0.000 0.929 49 K CB -0.050 32.430 32.500 -0.034 0.000 0.720 49 K HN 0.576 nan 8.250 nan 0.000 0.453 50 D N 0.371 120.726 120.400 -0.076 0.000 2.123 50 D HA -0.152 4.488 4.640 0.000 0.000 0.200 50 D C 1.758 177.987 176.300 -0.118 0.000 0.976 50 D CA 1.060 55.016 54.000 -0.072 0.000 0.831 50 D CB -0.025 40.728 40.800 -0.077 0.000 0.974 50 D HN 0.151 nan 8.370 nan 0.000 0.469 51 L N 0.694 121.784 121.223 -0.221 0.000 2.072 51 L HA 0.060 4.400 4.340 0.000 0.000 0.205 51 L C 2.005 178.674 176.870 -0.334 0.000 1.079 51 L CA 1.503 56.109 54.840 -0.389 0.000 0.752 51 L CB -0.752 40.921 42.059 -0.645 0.000 0.906 51 L HN 0.008 nan 8.230 nan 0.000 0.436 52 A N -0.559 122.127 122.820 -0.222 0.000 1.908 52 A HA -0.233 4.087 4.320 0.000 0.000 0.218 52 A C 2.193 179.864 177.584 0.144 0.000 1.181 52 A CA 1.947 53.977 52.037 -0.012 0.000 0.627 52 A CB -0.691 18.327 19.000 0.030 0.000 0.818 52 A HN 0.629 nan 8.150 nan 0.000 0.445 53 E N -0.037 120.216 120.200 0.087 0.000 2.106 53 E HA -0.141 4.209 4.350 0.000 0.000 0.192 53 E C 2.398 179.145 176.600 0.246 0.000 0.984 53 E CA 1.415 57.950 56.400 0.225 0.000 0.806 53 E CB -0.139 29.677 29.700 0.194 0.000 0.750 53 E HN 0.814 nan 8.360 nan 0.000 0.458 54 S N 0.025 115.778 115.700 0.089 0.000 2.395 54 S HA -0.174 4.296 4.470 0.000 0.000 0.225 54 S C 1.942 176.562 174.600 0.034 0.000 1.027 54 S CA 1.063 59.287 58.200 0.041 0.000 0.965 54 S CB -0.358 62.821 63.200 -0.035 0.000 0.812 54 S HN 0.309 nan 8.310 nan 0.000 0.482 55 H N 1.216 120.230 119.070 -0.093 0.000 2.289 55 H HA -0.129 4.427 4.556 0.000 0.000 0.294 55 H C 0.472 175.753 175.328 -0.077 0.000 1.095 55 H CA 2.208 58.172 56.048 -0.140 0.000 1.256 55 H CB -0.568 29.063 29.762 -0.219 0.000 1.359 55 H HN 0.551 nan 8.280 nan 0.000 0.487 56 Y N -0.010 120.392 120.300 0.170 0.000 2.718 56 Y HA 0.418 4.968 4.550 0.000 0.000 0.322 56 Y C 1.829 177.916 175.900 0.313 0.000 1.122 56 Y CA 0.159 58.422 58.100 0.272 0.000 1.348 56 Y CB -0.503 38.260 38.460 0.504 0.000 1.174 56 Y HN 0.392 nan 8.280 nan 0.000 0.523 57 A N 0.453 123.413 122.820 0.232 0.000 1.986 57 A HA -0.273 4.048 4.320 0.000 0.000 0.220 57 A C 2.162 179.716 177.584 -0.050 0.000 1.171 57 A CA 2.045 54.142 52.037 0.100 0.000 0.640 57 A CB -0.400 18.613 19.000 0.022 0.000 0.811 57 A HN 0.689 nan 8.150 nan 0.000 0.451 58 E N -1.278 118.845 120.200 -0.128 0.000 2.338 58 E HA -0.185 4.165 4.350 0.000 0.000 0.197 58 E C 0.829 177.239 176.600 -0.316 0.000 1.007 58 E CA 1.165 57.408 56.400 -0.263 0.000 0.849 58 E CB -0.386 29.110 29.700 -0.341 0.000 0.774 58 E HN 0.769 nan 8.360 nan 0.000 0.506 59 H N 0.954 120.065 119.070 0.068 0.000 2.594 59 H HA 0.140 4.696 4.556 0.001 0.000 0.279 59 H C 1.413 176.486 175.328 -0.425 0.000 1.042 59 H CA 0.725 56.756 56.048 -0.027 0.000 1.177 59 H CB 0.408 30.323 29.762 0.255 0.000 1.524 59 H HN 0.348 nan 8.280 nan 0.000 0.537 60 K N 1.309 121.292 120.400 -0.696 0.000 2.211 60 K HA -0.174 4.146 4.320 0.000 0.000 0.204 60 K C 1.190 177.224 176.600 -0.943 0.000 1.047 60 K CA 1.694 57.014 56.287 -1.612 0.000 0.935 60 K CB 0.234 32.189 32.500 -0.908 0.000 0.728 60 K HN 0.067 nan 8.250 nan 0.000 0.452 61 E N 0.130 120.037 120.200 -0.489 0.000 2.276 61 E HA 0.119 4.469 4.350 0.000 0.000 0.193 61 E C 0.018 176.464 176.600 -0.257 0.000 0.983 61 E CA -0.128 56.093 56.400 -0.299 0.000 0.861 61 E CB 0.374 29.961 29.700 -0.189 0.000 0.817 61 E HN 0.099 nan 8.360 nan 0.000 0.485 62 R N 1.454 121.762 120.500 -0.320 0.000 2.623 62 R HA 0.006 4.346 4.340 0.000 0.000 0.271 62 R C -1.678 174.371 176.300 -0.419 0.000 1.043 62 R CA -1.028 54.823 56.100 -0.414 0.000 1.083 62 R CB 0.003 29.851 30.300 -0.754 0.000 0.974 62 R HN 0.114 nan 8.270 nan 0.000 0.436 63 P HA -0.139 nan 4.420 nan 0.000 0.223 63 P C 0.782 178.071 177.300 -0.019 0.000 1.144 63 P CA 1.297 64.343 63.100 -0.091 0.000 0.783 63 P CB -0.060 31.636 31.700 -0.007 0.000 0.771 64 F N -3.565 116.434 119.950 0.082 0.000 2.754 64 F HA 0.255 4.782 4.527 0.000 0.000 0.297 64 F C 2.040 177.891 175.800 0.085 0.000 1.122 64 F CA -1.064 56.964 58.000 0.047 0.000 1.400 64 F CB -1.684 37.308 39.000 -0.015 0.000 1.117 64 F HN -0.264 nan 8.300 nan 0.000 0.587 65 F N 2.365 122.185 119.950 -0.217 0.000 2.043 65 F HA -0.149 4.378 4.527 0.000 0.000 0.297 65 F C 2.528 178.360 175.800 0.053 0.000 1.118 65 F CA 2.168 60.127 58.000 -0.068 0.000 1.202 65 F CB -0.741 38.179 39.000 -0.133 0.000 0.965 65 F HN 0.122 nan 8.300 nan 0.000 0.482 66 G N -0.760 108.108 108.800 0.114 0.000 2.491 66 G HA2 -0.278 3.683 3.960 0.000 0.000 0.218 66 G HA3 -0.278 3.683 3.960 0.000 0.000 0.218 66 G C 1.812 176.705 174.900 -0.011 0.000 1.180 66 G CA 0.794 45.903 45.100 0.015 0.000 0.774 66 G HN 0.630 nan 8.290 nan 0.000 0.562 67 G N 0.295 109.124 108.800 0.049 0.000 2.443 67 G HA2 -0.018 3.943 3.960 0.000 0.000 0.219 67 G HA3 -0.018 3.943 3.960 0.000 0.000 0.219 67 G C 1.699 176.651 174.900 0.086 0.000 1.131 67 G CA 1.014 46.151 45.100 0.062 0.000 0.775 67 G HN 0.434 nan 8.290 nan 0.000 0.547 68 L N 0.736 121.996 121.223 0.062 0.000 2.023 68 L HA 0.082 4.422 4.340 0.000 0.000 0.205 68 L C 2.840 179.732 176.870 0.037 0.000 1.073 68 L CA 1.455 56.331 54.840 0.059 0.000 0.745 68 L CB -0.774 41.273 42.059 -0.019 0.000 0.900 68 L HN 0.033 nan 8.230 nan 0.000 0.435 69 V N -0.357 119.471 119.914 -0.142 0.000 2.324 69 V HA -0.309 3.811 4.120 0.000 0.000 0.250 69 V C 2.640 178.721 176.094 -0.021 0.000 1.060 69 V CA 2.070 64.290 62.300 -0.134 0.000 1.042 69 V CB -0.768 30.815 31.823 -0.400 0.000 0.650 69 V HN 0.558 nan 8.190 nan 0.000 0.450 70 S N -0.804 114.897 115.700 0.003 0.000 2.402 70 S HA -0.114 4.356 4.470 0.000 0.000 0.229 70 S C 1.685 176.349 174.600 0.108 0.000 1.021 70 S CA 1.455 59.682 58.200 0.045 0.000 0.974 70 S CB -0.327 62.904 63.200 0.052 0.000 0.800 70 S HN 0.640 nan 8.310 nan 0.000 0.484 71 F N 2.107 122.063 119.950 0.010 0.000 2.098 71 F HA 0.070 4.598 4.527 0.000 0.000 0.294 71 F C 1.828 177.666 175.800 0.064 0.000 1.107 71 F CA 0.601 58.619 58.000 0.030 0.000 1.234 71 F CB -0.789 38.223 39.000 0.021 0.000 1.002 71 F HN 0.105 nan 8.300 nan 0.000 0.472 72 I N 0.792 121.199 120.570 -0.271 0.000 2.423 72 I HA -0.262 3.909 4.170 0.000 0.000 0.254 72 I C 2.192 178.218 176.117 -0.152 0.000 1.151 72 I CA 2.180 63.326 61.300 -0.257 0.000 1.421 72 I CB -0.602 37.498 38.000 0.167 0.000 1.079 72 I HN 0.457 nan 8.210 nan 0.000 0.431 73 T N -3.327 111.175 114.554 -0.087 0.000 3.086 73 T HA 0.052 4.403 4.350 0.000 0.000 0.250 73 T C 1.931 176.598 174.700 -0.055 0.000 1.074 73 T CA 0.493 62.559 62.100 -0.056 0.000 0.988 73 T CB -0.570 68.277 68.868 -0.035 0.000 0.988 73 T HN 0.419 nan 8.240 nan 0.000 0.530 74 S N 1.087 116.742 115.700 -0.074 0.000 2.368 74 S HA 0.309 4.779 4.470 0.000 0.000 0.225 74 S C 1.221 175.804 174.600 -0.028 0.000 1.030 74 S CA 0.625 58.811 58.200 -0.022 0.000 0.999 74 S CB -0.666 62.556 63.200 0.036 0.000 0.844 74 S HN 0.891 nan 8.310 nan 0.000 0.459 75 G N 0.178 108.937 108.800 -0.068 0.000 2.782 75 G HA2 0.590 4.550 3.960 0.000 0.000 0.304 75 G HA3 0.590 4.550 3.960 0.000 0.000 0.304 75 G C -3.474 171.397 174.900 -0.048 0.000 1.315 75 G CA -1.524 43.552 45.100 -0.041 0.000 0.791 75 G HN 0.106 nan 8.290 nan 0.000 0.519 76 P HA 0.346 nan 4.420 nan 0.000 0.266 76 P C -0.662 176.628 177.300 -0.017 0.000 1.193 76 P CA -0.038 63.056 63.100 -0.010 0.000 0.770 76 P CB 1.129 32.826 31.700 -0.004 0.000 0.836 77 V N 3.507 123.427 119.914 0.010 0.000 2.686 77 V HA 0.301 4.421 4.120 0.000 0.000 0.306 77 V C -0.352 175.747 176.094 0.008 0.000 1.065 77 V CA -0.784 61.520 62.300 0.007 0.000 0.894 77 V CB 2.451 34.318 31.823 0.073 0.000 1.004 77 V HN 0.398 nan 8.190 nan 0.000 0.424 78 V N 3.801 123.699 119.914 -0.026 0.000 2.318 78 V HA 0.914 5.034 4.120 0.000 0.000 0.271 78 V C 0.344 176.387 176.094 -0.085 0.000 1.030 78 V CA -0.183 62.105 62.300 -0.020 0.000 0.844 78 V CB 0.909 32.730 31.823 -0.002 0.000 1.015 78 V HN 1.100 nan 8.190 nan 0.000 0.460 79 A N 8.266 131.049 122.820 -0.063 0.000 2.340 79 A HA 0.922 5.242 4.320 0.000 0.000 0.268 79 A C -0.029 177.589 177.584 0.056 0.000 1.100 79 A CA -0.291 51.654 52.037 -0.153 0.000 0.803 79 A CB 0.778 19.773 19.000 -0.009 0.000 1.043 79 A HN 1.722 nan 8.150 nan 0.000 0.488 80 M N 1.377 120.851 119.600 -0.209 0.000 2.603 80 M HA 0.692 5.172 4.480 0.000 0.000 0.275 80 M C -1.979 174.074 176.300 -0.412 0.000 1.226 80 M CA -0.790 54.381 55.300 -0.215 0.000 0.870 80 M CB 1.693 34.200 32.600 -0.154 0.000 1.716 80 M HN 0.792 nan 8.290 nan 0.000 0.482 81 V N 2.558 122.180 119.914 -0.487 0.000 2.525 81 V HA 0.699 4.819 4.120 0.000 0.000 0.299 81 V C -2.122 173.733 176.094 -0.398 0.000 1.034 81 V CA -0.275 61.800 62.300 -0.375 0.000 0.863 81 V CB 1.888 33.479 31.823 -0.386 0.000 0.999 81 V HN 0.821 nan 8.190 nan 0.000 0.423 82 F N 4.541 124.324 119.950 -0.278 0.000 2.469 82 F HA 0.594 5.121 4.527 0.000 0.000 0.332 82 F C 0.320 175.995 175.800 -0.209 0.000 1.103 82 F CA -0.278 57.594 58.000 -0.213 0.000 0.979 82 F CB 1.909 40.759 39.000 -0.251 0.000 1.137 82 F HN 0.572 nan 8.300 nan 0.000 0.463 83 E N 1.948 122.176 120.200 0.046 0.000 2.195 83 E HA 0.729 5.079 4.350 0.000 0.000 0.271 83 E C -0.559 176.113 176.600 0.120 0.000 0.923 83 E CA -0.627 55.780 56.400 0.012 0.000 0.790 83 E CB 1.875 31.573 29.700 -0.003 0.000 1.155 83 E HN 0.857 nan 8.360 nan 0.000 0.402 84 G N 2.706 111.539 108.800 0.054 0.000 2.325 84 G HA2 0.031 3.991 3.960 0.000 0.000 0.297 84 G HA3 0.031 3.991 3.960 0.000 0.000 0.297 84 G C -1.464 173.545 174.900 0.181 0.000 1.448 84 G CA -1.043 44.227 45.100 0.284 0.000 0.838 84 G HN 0.491 nan 8.290 nan 0.000 0.579 85 K N 0.335 120.962 120.400 0.378 0.000 2.395 85 K HA 0.414 4.735 4.320 0.000 0.000 0.283 85 K C 1.384 178.151 176.600 0.279 0.000 1.068 85 K CA 1.368 57.822 56.287 0.277 0.000 1.039 85 K CB -0.115 32.648 32.500 0.439 0.000 0.924 85 K HN 2.032 nan 8.250 nan 0.000 0.468 86 G N 2.728 111.600 108.800 0.120 0.000 2.203 86 G HA2 -0.294 3.666 3.960 0.000 0.000 0.263 86 G HA3 -0.294 3.666 3.960 0.000 0.000 0.263 86 G C 0.671 175.577 174.900 0.009 0.000 1.012 86 G CA 0.387 45.537 45.100 0.084 0.000 0.749 86 G HN 0.581 nan 8.290 nan 0.000 0.512 87 V N -0.432 119.360 119.914 -0.203 0.000 2.380 87 V HA -0.229 3.891 4.120 0.000 0.000 0.251 87 V C 2.758 178.667 176.094 -0.310 0.000 1.063 87 V CA 2.934 64.848 62.300 -0.642 0.000 1.055 87 V CB -0.210 31.060 31.823 -0.921 0.000 0.657 87 V HN 0.451 nan 8.190 nan 0.000 0.455 88 V N 0.422 120.242 119.914 -0.156 0.000 2.237 88 V HA -0.214 3.906 4.120 0.000 0.000 0.245 88 V C 2.796 178.875 176.094 -0.025 0.000 1.046 88 V CA 2.317 64.571 62.300 -0.077 0.000 1.007 88 V CB -1.321 30.484 31.823 -0.030 0.000 0.638 88 V HN 0.644 nan 8.190 nan 0.000 0.445 89 A N -0.987 121.835 122.820 0.003 0.000 1.930 89 A HA -0.196 4.124 4.320 0.000 0.000 0.217 89 A C 2.536 180.159 177.584 0.065 0.000 1.175 89 A CA 2.084 54.144 52.037 0.038 0.000 0.627 89 A CB -0.684 18.342 19.000 0.044 0.000 0.815 89 A HN 0.467 nan 8.150 nan 0.000 0.443 90 S N -0.330 115.423 115.700 0.089 0.000 2.355 90 S HA -0.023 4.447 4.470 0.000 0.000 0.222 90 S C 2.237 176.954 174.600 0.195 0.000 1.031 90 S CA 1.501 59.806 58.200 0.176 0.000 0.993 90 S CB -0.503 62.908 63.200 0.352 0.000 0.859 90 S HN 0.819 nan 8.310 nan 0.000 0.453 91 A N 2.169 125.075 122.820 0.144 0.000 1.948 91 A HA -0.132 4.189 4.320 0.000 0.000 0.220 91 A C 2.269 179.961 177.584 0.180 0.000 1.177 91 A CA 1.378 53.541 52.037 0.210 0.000 0.636 91 A CB -0.597 18.330 19.000 -0.121 0.000 0.815 91 A HN 0.553 nan 8.150 nan 0.000 0.449 92 R N -1.352 119.207 120.500 0.099 0.000 2.075 92 R HA -0.075 4.265 4.340 0.000 0.000 0.232 92 R C 2.115 178.469 176.300 0.090 0.000 1.126 92 R CA 1.347 57.500 56.100 0.089 0.000 0.963 92 R CB -0.822 29.519 30.300 0.068 0.000 0.858 92 R HN 0.504 nan 8.270 nan 0.000 0.435 93 L N 1.035 122.309 121.223 0.086 0.000 2.042 93 L HA -0.126 4.214 4.340 0.000 0.000 0.210 93 L C 2.244 179.149 176.870 0.059 0.000 1.076 93 L CA 1.690 56.570 54.840 0.066 0.000 0.749 93 L CB -0.256 41.843 42.059 0.066 0.000 0.893 93 L HN 0.115 nan 8.230 nan 0.000 0.432 94 M N -1.662 117.989 119.600 0.085 0.000 2.476 94 M HA -0.131 4.349 4.480 0.000 0.000 0.262 94 M C 2.002 178.329 176.300 0.046 0.000 1.079 94 M CA 1.273 56.594 55.300 0.034 0.000 1.104 94 M CB -0.172 32.425 32.600 -0.006 0.000 1.409 94 M HN 0.251 nan 8.290 nan 0.000 0.467 95 I N -0.573 120.060 120.570 0.105 0.000 2.400 95 I HA 0.030 4.200 4.170 0.000 0.000 0.248 95 I C 1.520 177.676 176.117 0.066 0.000 1.109 95 I CA 0.965 62.330 61.300 0.110 0.000 1.425 95 I CB -0.216 37.861 38.000 0.130 0.000 1.094 95 I HN 0.494 nan 8.210 nan 0.000 0.425 96 G N 0.565 109.396 108.800 0.051 0.000 2.460 96 G HA2 -0.141 3.820 3.960 0.000 0.000 0.207 96 G HA3 -0.141 3.820 3.960 0.000 0.000 0.207 96 G C -0.496 174.424 174.900 0.034 0.000 1.170 96 G CA -0.210 44.908 45.100 0.029 0.000 1.151 96 G HN 0.372 nan 8.290 nan 0.000 0.575 97 V N -2.857 117.071 119.914 0.024 0.000 3.074 97 V HA 0.823 4.943 4.120 0.000 0.000 0.314 97 V C 1.481 177.585 176.094 0.016 0.000 1.117 97 V CA 0.725 63.039 62.300 0.022 0.000 1.014 97 V CB 0.932 32.762 31.823 0.011 0.000 1.057 97 V HN 1.319 nan 8.190 nan 0.000 0.438 98 T N 0.811 115.371 114.554 0.009 0.000 2.721 98 T HA -0.216 4.134 4.350 0.000 0.000 0.268 98 T C 0.895 175.575 174.700 -0.034 0.000 1.038 98 T CA 2.437 64.527 62.100 -0.017 0.000 1.145 98 T CB -0.550 68.288 68.868 -0.050 0.000 0.858 98 T HN 0.842 nan 8.240 nan 0.000 0.459 99 N N 1.478 120.161 118.700 -0.029 0.000 2.420 99 N HA 0.113 4.853 4.740 0.000 0.000 0.249 99 N C -2.269 173.230 175.510 -0.019 0.000 1.033 99 N CA -1.989 51.041 53.050 -0.033 0.000 0.944 99 N CB 1.622 40.091 38.487 -0.031 0.000 1.113 99 N HN -0.060 nan 8.380 nan 0.000 0.502 100 P HA -0.162 nan 4.420 nan 0.000 0.216 100 P C 1.080 178.371 177.300 -0.015 0.000 1.150 100 P CA 1.038 64.135 63.100 -0.005 0.000 0.843 100 P CB 0.300 32.002 31.700 0.002 0.000 0.787 101 L N -1.460 119.752 121.223 -0.020 0.000 2.141 101 L HA -0.095 4.245 4.340 0.000 0.000 0.209 101 L C 2.255 179.112 176.870 -0.023 0.000 1.094 101 L CA 1.357 56.184 54.840 -0.022 0.000 0.763 101 L CB -0.893 41.153 42.059 -0.022 0.000 0.908 101 L HN -0.046 nan 8.230 nan 0.000 0.437 102 A N -1.240 121.569 122.820 -0.019 0.000 2.208 102 A HA 0.076 4.396 4.320 0.000 0.000 0.209 102 A C 1.178 178.752 177.584 -0.016 0.000 1.161 102 A CA 0.062 52.089 52.037 -0.016 0.000 0.782 102 A CB -0.142 18.850 19.000 -0.012 0.000 0.816 102 A HN 0.267 nan 8.150 nan 0.000 0.477 103 S N 0.827 116.516 115.700 -0.018 0.000 2.528 103 S HA 0.513 4.984 4.470 0.000 0.000 0.277 103 S C 0.474 175.054 174.600 -0.033 0.000 1.297 103 S CA -0.111 58.078 58.200 -0.018 0.000 1.052 103 S CB 1.068 64.261 63.200 -0.013 0.000 0.917 103 S HN 0.628 nan 8.310 nan 0.000 0.492 104 A N 5.294 128.095 122.820 -0.033 0.000 2.407 104 A HA 0.498 4.818 4.320 0.000 0.000 0.248 104 A C -2.227 175.317 177.584 -0.066 0.000 1.082 104 A CA -1.545 50.466 52.037 -0.043 0.000 0.785 104 A CB -0.349 18.631 19.000 -0.033 0.000 1.020 104 A HN 0.531 nan 8.150 nan 0.000 0.489 105 P HA 0.210 nan 4.420 nan 0.000 0.265 105 P C 0.887 178.126 177.300 -0.102 0.000 1.193 105 P CA 1.488 64.524 63.100 -0.106 0.000 0.765 105 P CB 0.932 32.579 31.700 -0.089 0.000 0.823 106 G N 1.891 110.610 108.800 -0.135 0.000 2.339 106 G HA2 -0.204 3.756 3.960 0.000 0.000 0.209 106 G HA3 -0.204 3.756 3.960 0.000 0.000 0.209 106 G C 0.277 175.108 174.900 -0.115 0.000 1.015 106 G CA 0.233 45.264 45.100 -0.115 0.000 0.635 106 G HN 0.854 nan 8.290 nan 0.000 0.499 107 S N 0.481 116.119 115.700 -0.104 0.000 2.632 107 S HA 0.712 5.182 4.470 0.000 0.000 0.271 107 S C 1.609 176.160 174.600 -0.083 0.000 1.260 107 S CA -0.127 58.030 58.200 -0.071 0.000 1.010 107 S CB 1.626 64.805 63.200 -0.035 0.000 0.965 107 S HN 0.402 nan 8.310 nan 0.000 0.534 108 I N 1.037 121.607 120.570 -0.001 0.000 2.127 108 I HA -0.217 3.953 4.170 0.000 0.000 0.241 108 I C 2.921 179.117 176.117 0.132 0.000 1.075 108 I CA 1.538 62.913 61.300 0.125 0.000 1.334 108 I CB -0.370 37.739 38.000 0.180 0.000 1.040 108 I HN 0.697 nan 8.210 nan 0.000 0.405 109 R N 0.507 121.056 120.500 0.083 0.000 2.115 109 R HA -0.044 4.296 4.340 0.000 0.000 0.226 109 R C 2.374 178.669 176.300 -0.010 0.000 1.100 109 R CA 1.166 57.308 56.100 0.069 0.000 0.980 109 R CB -0.549 29.786 30.300 0.058 0.000 0.875 109 R HN 0.453 nan 8.270 nan 0.000 0.445 110 G N 0.650 109.415 108.800 -0.058 0.000 2.471 110 G HA2 -0.196 3.765 3.960 0.000 0.000 0.219 110 G HA3 -0.196 3.765 3.960 0.000 0.000 0.219 110 G C 0.730 175.519 174.900 -0.185 0.000 1.125 110 G CA 0.682 45.725 45.100 -0.096 0.000 0.775 110 G HN 0.202 nan 8.290 nan 0.000 0.548 111 D N -0.724 119.468 120.400 -0.347 0.000 2.355 111 D HA 0.146 4.786 4.640 0.000 0.000 0.206 111 D C 1.222 177.063 176.300 -0.765 0.000 1.010 111 D CA 0.257 53.852 54.000 -0.676 0.000 0.875 111 D CB 0.143 40.244 40.800 -1.165 0.000 0.966 111 D HN 0.469 nan 8.370 nan 0.000 0.512 112 F N -0.314 119.632 119.950 -0.007 0.000 2.817 112 F HA 0.357 4.884 4.527 0.000 0.000 0.333 112 F C 1.294 177.095 175.800 0.002 0.000 1.085 112 F CA -0.562 57.438 58.000 -0.001 0.000 1.170 112 F CB 1.143 40.146 39.000 0.005 0.000 1.066 112 F HN -0.199 nan 8.300 nan 0.000 0.564 113 G N -0.036 108.841 108.800 0.128 0.000 2.489 113 G HA2 0.545 4.505 3.960 0.000 0.000 0.327 113 G HA3 0.545 4.505 3.960 0.000 0.000 0.327 113 G C -0.110 174.807 174.900 0.028 0.000 1.189 113 G CA -0.295 44.853 45.100 0.080 0.000 0.962 113 G HN -0.135 nan 8.290 nan 0.000 0.486 114 V N -0.772 119.149 119.914 0.012 0.000 3.161 114 V HA 0.203 4.323 4.120 0.000 0.000 0.228 114 V C 0.191 176.270 176.094 -0.025 0.000 1.415 114 V CA 0.393 62.688 62.300 -0.008 0.000 1.285 114 V CB 0.797 32.616 31.823 -0.006 0.000 1.100 114 V HN 0.623 nan 8.190 nan 0.000 0.478 115 D N 0.301 120.679 120.400 -0.037 0.000 2.193 115 D HA 0.292 4.932 4.640 0.000 0.000 0.249 115 D C 0.875 177.128 176.300 -0.079 0.000 1.034 115 D CA 0.037 53.998 54.000 -0.065 0.000 0.902 115 D CB 2.755 43.502 40.800 -0.088 0.000 1.182 115 D HN -0.053 nan 8.370 nan 0.000 0.436 116 V N 2.957 122.812 119.914 -0.098 0.000 2.667 116 V HA -0.047 4.073 4.120 0.000 0.000 0.252 116 V C 2.193 178.190 176.094 -0.163 0.000 1.065 116 V CA 1.815 64.042 62.300 -0.122 0.000 1.083 116 V CB -0.194 31.540 31.823 -0.149 0.000 0.692 116 V HN 0.750 nan 8.190 nan 0.000 0.468 117 G N -0.216 108.467 108.800 -0.194 0.000 2.572 117 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 117 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 117 G C 1.088 175.754 174.900 -0.391 0.000 1.133 117 G CA -0.070 44.866 45.100 -0.274 0.000 0.791 117 G HN 0.345 nan 8.290 nan 0.000 0.538 118 R N 1.332 121.672 120.500 -0.267 0.000 3.220 118 R HA 0.124 4.464 4.340 0.000 0.000 0.324 118 R C -0.133 176.153 176.300 -0.024 0.000 1.283 118 R CA -0.375 55.600 56.100 -0.207 0.000 1.387 118 R CB 0.083 30.276 30.300 -0.179 0.000 1.413 118 R HN 0.397 nan 8.270 nan 0.000 0.610 119 N N 0.987 119.706 118.700 0.031 0.000 2.389 119 N HA 0.016 4.756 4.740 0.000 0.000 0.237 119 N C 0.787 176.371 175.510 0.122 0.000 1.148 119 N CA -0.350 52.739 53.050 0.066 0.000 0.854 119 N CB -0.148 38.362 38.487 0.039 0.000 1.115 119 N HN 0.246 nan 8.380 nan 0.000 0.492 120 I N -1.558 119.101 120.570 0.147 0.000 4.198 120 I HA -0.369 3.801 4.170 0.000 0.000 0.096 120 I C 0.471 176.669 176.117 0.135 0.000 0.540 120 I CA 1.756 63.142 61.300 0.143 0.000 1.132 120 I CB -0.970 37.111 38.000 0.135 0.000 1.005 120 I HN 0.506 nan 8.210 nan 0.000 0.186 121 I N -0.722 119.931 120.570 0.138 0.000 2.865 121 I HA 0.670 4.840 4.170 0.000 0.000 0.302 121 I C 0.121 176.322 176.117 0.141 0.000 1.140 121 I CA -0.291 61.080 61.300 0.118 0.000 1.021 121 I CB 2.048 40.117 38.000 0.115 0.000 1.233 121 I HN 0.098 nan 8.210 nan 0.000 0.427 122 G N 3.140 112.015 108.800 0.125 0.000 2.453 122 G HA2 0.797 4.757 3.960 0.000 0.000 0.323 122 G HA3 0.797 4.757 3.960 0.000 0.000 0.323 122 G C -1.086 173.883 174.900 0.116 0.000 1.198 122 G CA -0.707 44.511 45.100 0.198 0.000 0.959 122 G HN 0.962 nan 8.290 nan 0.000 0.482 123 G N -0.619 108.283 108.800 0.170 0.000 2.703 123 G HA2 0.501 4.462 3.960 0.000 0.000 0.294 123 G HA3 0.501 4.462 3.960 0.000 0.000 0.294 123 G C -0.512 174.489 174.900 0.169 0.000 1.451 123 G CA -0.473 44.691 45.100 0.106 0.000 0.869 123 G HN 0.769 nan 8.290 nan 0.000 0.516 124 S N 0.123 115.920 115.700 0.161 0.000 2.549 124 S HA 0.210 4.681 4.470 0.000 0.000 0.286 124 S C 0.887 175.544 174.600 0.095 0.000 1.314 124 S CA 0.400 58.685 58.200 0.143 0.000 1.062 124 S CB 1.256 64.533 63.200 0.129 0.000 0.865 124 S HN 0.777 nan 8.310 nan 0.000 0.498 125 D N -0.014 120.442 120.400 0.093 0.000 2.339 125 D HA 0.091 4.731 4.640 0.000 0.000 0.217 125 D C 0.429 176.762 176.300 0.055 0.000 1.050 125 D CA -0.060 53.986 54.000 0.077 0.000 0.856 125 D CB 0.045 40.901 40.800 0.092 0.000 0.922 125 D HN 0.405 nan 8.370 nan 0.000 0.518 126 S N -1.962 113.767 115.700 0.048 0.000 2.587 126 S HA 0.305 4.775 4.470 0.000 0.000 0.269 126 S C 0.502 175.119 174.600 0.029 0.000 1.154 126 S CA -0.595 57.625 58.200 0.034 0.000 0.824 126 S CB 1.344 64.562 63.200 0.031 0.000 1.118 126 S HN -0.187 nan 8.310 nan 0.000 0.462 127 V N 1.505 121.430 119.914 0.019 0.000 2.490 127 V HA -0.130 3.991 4.120 0.000 0.000 0.250 127 V C 2.420 178.526 176.094 0.019 0.000 1.061 127 V CA 2.478 64.787 62.300 0.015 0.000 1.064 127 V CB -1.273 30.555 31.823 0.008 0.000 0.670 127 V HN 0.909 nan 8.190 nan 0.000 0.461 128 E N 0.220 120.431 120.200 0.018 0.000 2.031 128 E HA -0.159 4.192 4.350 0.000 0.000 0.193 128 E C 2.449 179.061 176.600 0.020 0.000 0.994 128 E CA 1.730 58.140 56.400 0.016 0.000 0.800 128 E CB -0.440 29.267 29.700 0.012 0.000 0.752 128 E HN 0.450 nan 8.360 nan 0.000 0.447 129 S N -0.041 115.674 115.700 0.025 0.000 2.406 129 S HA -0.028 4.442 4.470 0.000 0.000 0.228 129 S C 1.946 176.579 174.600 0.054 0.000 1.020 129 S CA 0.652 58.869 58.200 0.029 0.000 0.965 129 S CB -0.205 63.013 63.200 0.030 0.000 0.798 129 S HN 0.386 nan 8.310 nan 0.000 0.488 130 A N 2.947 125.805 122.820 0.063 0.000 1.865 130 A HA -0.174 4.146 4.320 0.000 0.000 0.217 130 A C 1.897 179.534 177.584 0.088 0.000 1.191 130 A CA 1.755 53.846 52.037 0.091 0.000 0.623 130 A CB -0.790 18.242 19.000 0.054 0.000 0.826 130 A HN 0.456 nan 8.150 nan 0.000 0.444 131 N N -0.637 118.096 118.700 0.054 0.000 2.223 131 N HA -0.144 4.596 4.740 0.000 0.000 0.185 131 N C 1.806 177.346 175.510 0.049 0.000 1.016 131 N CA 1.345 54.423 53.050 0.047 0.000 0.863 131 N CB -0.474 38.029 38.487 0.028 0.000 0.983 131 N HN 0.622 nan 8.380 nan 0.000 0.429 132 R N 1.291 121.815 120.500 0.040 0.000 2.057 132 R HA -0.017 4.323 4.340 0.000 0.000 0.229 132 R C 1.524 177.849 176.300 0.040 0.000 1.136 132 R CA 1.217 57.334 56.100 0.028 0.000 0.952 132 R CB 0.015 30.321 30.300 0.010 0.000 0.848 132 R HN 0.261 nan 8.270 nan 0.000 0.430 133 E N 0.319 120.545 120.200 0.043 0.000 2.150 133 E HA -0.153 4.197 4.350 0.000 0.000 0.193 133 E C 2.075 178.684 176.600 0.015 0.000 0.985 133 E CA 1.192 57.601 56.400 0.016 0.000 0.814 133 E CB -0.065 29.602 29.700 -0.054 0.000 0.752 133 E HN 0.391 nan 8.360 nan 0.000 0.466 134 I N 1.235 121.879 120.570 0.124 0.000 2.179 134 I HA -0.272 3.898 4.170 0.000 0.000 0.242 134 I C 2.446 178.715 176.117 0.253 0.000 1.088 134 I CA 1.090 62.544 61.300 0.256 0.000 1.357 134 I CB -0.240 37.867 38.000 0.178 0.000 1.051 134 I HN 0.089 nan 8.210 nan 0.000 0.409 135 A N 0.079 122.986 122.820 0.146 0.000 2.121 135 A HA -0.112 4.208 4.320 0.000 0.000 0.218 135 A C 2.305 179.939 177.584 0.083 0.000 1.154 135 A CA 1.007 53.110 52.037 0.109 0.000 0.679 135 A CB -0.521 18.515 19.000 0.060 0.000 0.795 135 A HN 0.443 nan 8.150 nan 0.000 0.458 136 L N -2.212 119.060 121.223 0.082 0.000 2.068 136 L HA -0.082 4.259 4.340 0.000 0.000 0.204 136 L C 2.140 178.957 176.870 -0.088 0.000 1.076 136 L CA 1.343 56.164 54.840 -0.031 0.000 0.753 136 L CB -0.206 41.822 42.059 -0.051 0.000 0.910 136 L HN 0.665 nan 8.230 nan 0.000 0.439 137 W N -1.217 119.978 121.300 -0.174 0.000 2.812 137 W HA 0.115 4.775 4.660 -0.000 0.000 0.263 137 W C 0.150 176.442 176.519 -0.378 0.000 1.284 137 W CA -0.408 56.780 57.345 -0.262 0.000 1.430 137 W CB -0.021 29.284 29.460 -0.258 0.000 1.088 137 W HN -0.134 nan 8.180 nan 0.000 0.623 138 F N 0.786 120.862 119.950 0.210 0.000 2.540 138 F HA 0.389 4.916 4.527 0.000 0.000 0.317 138 F C 0.399 176.241 175.800 0.071 0.000 1.104 138 F CA -1.560 56.520 58.000 0.134 0.000 0.913 138 F CB 1.330 40.409 39.000 0.132 0.000 1.170 138 F HN -0.537 nan 8.300 nan 0.000 0.450 139 K N 3.730 124.267 120.400 0.229 0.000 2.185 139 K HA 0.244 4.564 4.320 0.000 0.000 0.271 139 K C -1.924 174.763 176.600 0.145 0.000 1.013 139 K CA -1.449 54.919 56.287 0.135 0.000 0.943 139 K CB 0.906 33.454 32.500 0.080 0.000 0.998 139 K HN 0.224 nan 8.250 nan 0.000 0.468 140 P HA -0.273 nan 4.420 nan 0.000 0.217 140 P C 0.791 178.123 177.300 0.053 0.000 1.151 140 P CA 1.347 64.484 63.100 0.063 0.000 0.849 140 P CB 0.170 31.894 31.700 0.041 0.000 0.787 141 E N 0.122 120.356 120.200 0.056 0.000 2.418 141 E HA -0.156 4.194 4.350 0.000 0.000 0.197 141 E C 1.133 177.769 176.600 0.061 0.000 1.026 141 E CA 1.013 57.441 56.400 0.046 0.000 0.862 141 E CB -0.686 29.036 29.700 0.037 0.000 0.799 141 E HN 0.409 nan 8.360 nan 0.000 0.518 142 E N 0.631 120.896 120.200 0.107 0.000 2.474 142 E HA 0.198 4.549 4.350 0.000 0.000 0.194 142 E C 0.273 176.923 176.600 0.083 0.000 1.041 142 E CA -0.060 56.433 56.400 0.155 0.000 0.874 142 E CB 0.351 30.248 29.700 0.328 0.000 0.914 142 E HN 0.232 nan 8.360 nan 0.000 0.498 143 L N 1.327 122.562 121.223 0.020 0.000 2.331 143 L HA 0.411 4.751 4.340 0.000 0.000 0.275 143 L C -0.102 176.733 176.870 -0.058 0.000 1.022 143 L CA -0.942 53.851 54.840 -0.078 0.000 0.812 143 L CB 1.403 43.411 42.059 -0.084 0.000 1.257 143 L HN -0.092 nan 8.230 nan 0.000 0.435 144 L N 1.169 122.340 121.223 -0.086 0.000 2.371 144 L HA 0.264 4.605 4.340 0.000 0.000 0.272 144 L C 0.915 177.758 176.870 -0.045 0.000 1.124 144 L CA -0.131 54.673 54.840 -0.059 0.000 0.816 144 L CB 1.178 43.195 42.059 -0.069 0.000 1.129 144 L HN 0.740 nan 8.230 nan 0.000 0.448 145 T N -0.728 113.809 114.554 -0.028 0.000 3.004 145 T HA 0.008 4.358 4.350 0.000 0.000 0.243 145 T C 0.644 175.333 174.700 -0.018 0.000 1.020 145 T CA 0.413 62.501 62.100 -0.020 0.000 1.145 145 T CB 0.164 69.025 68.868 -0.012 0.000 0.876 145 T HN 0.373 nan 8.240 nan 0.000 0.449 146 E N 2.852 123.042 120.200 -0.016 0.000 1.893 146 E HA 0.316 4.666 4.350 0.000 0.000 0.269 146 E C -1.155 175.439 176.600 -0.010 0.000 1.129 146 E CA -0.059 56.335 56.400 -0.010 0.000 0.904 146 E CB 0.513 30.210 29.700 -0.006 0.000 1.077 146 E HN 0.150 nan 8.360 nan 0.000 0.407 147 V N 4.400 124.310 119.914 -0.007 0.000 2.370 147 V HA 0.323 4.443 4.120 0.000 0.000 0.283 147 V C -0.427 175.680 176.094 0.022 0.000 1.023 147 V CA -0.902 61.399 62.300 0.003 0.000 0.857 147 V CB 1.243 33.065 31.823 -0.002 0.000 0.985 147 V HN 0.385 nan 8.190 nan 0.000 0.443 148 K N 5.811 126.233 120.400 0.037 0.000 2.664 148 K HA 0.579 4.899 4.320 0.000 0.000 0.234 148 K C -2.544 174.103 176.600 0.079 0.000 0.980 148 K CA -1.223 55.097 56.287 0.054 0.000 0.996 148 K CB 1.084 33.605 32.500 0.036 0.000 1.190 148 K HN 0.460 nan 8.250 nan 0.000 0.479 149 P HA 0.173 nan 4.420 nan 0.000 0.282 149 P C -0.670 176.688 177.300 0.097 0.000 1.287 149 P CA -0.708 62.479 63.100 0.144 0.000 0.792 149 P CB 0.693 32.557 31.700 0.273 0.000 1.163 150 N N 1.610 120.339 118.700 0.048 0.000 2.411 150 N HA -0.031 4.709 4.740 0.000 0.000 0.261 150 N C -1.233 174.289 175.510 0.019 0.000 1.248 150 N CA -0.802 52.256 53.050 0.014 0.000 0.885 150 N CB 0.602 39.074 38.487 -0.026 0.000 1.062 150 N HN 0.206 nan 8.380 nan 0.000 0.471 151 P HA -0.080 nan 4.420 nan 0.000 0.231 151 P C 0.036 177.347 177.300 0.017 0.000 1.158 151 P CA 0.940 64.067 63.100 0.046 0.000 0.763 151 P CB 0.271 31.993 31.700 0.037 0.000 0.805 152 N N -0.593 118.093 118.700 -0.022 0.000 2.336 152 N HA 0.120 4.860 4.740 0.000 0.000 0.189 152 N C 1.571 177.016 175.510 -0.108 0.000 1.113 152 N CA 0.159 53.181 53.050 -0.047 0.000 0.858 152 N CB 0.213 38.673 38.487 -0.046 0.000 0.970 152 N HN 0.287 nan 8.380 nan 0.000 0.471 153 L N -0.544 120.573 121.223 -0.177 0.000 2.168 153 L HA 0.087 4.428 4.340 0.000 0.000 0.203 153 L C -0.105 176.434 176.870 -0.550 0.000 1.078 153 L CA 0.817 55.397 54.840 -0.432 0.000 0.780 153 L CB 0.028 41.696 42.059 -0.653 0.000 0.939 153 L HN 0.013 nan 8.230 nan 0.000 0.451 154 Y N -0.527 119.779 120.300 0.010 0.000 2.468 154 Y HA 0.380 4.931 4.550 0.001 0.000 0.342 154 Y C 0.249 176.157 175.900 0.013 0.000 1.021 154 Y CA -1.343 56.768 58.100 0.017 0.000 1.079 154 Y CB 1.227 39.704 38.460 0.029 0.000 1.226 154 Y HN -0.100 nan 8.280 nan 0.000 0.460 155 E N 0.000 120.316 120.200 0.193 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.464 56.400 0.106 0.000 0.976 155 E CB 0.000 29.747 29.700 0.079 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440