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 1lwx_1_C DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRAIIHGSD 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 0.000 176.053 176.094 -0.069 0.000 1.182 6 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 6 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 7 N N 4.437 123.052 118.700 -0.142 0.000 2.571 7 N HA -0.012 4.728 4.740 0.001 0.000 0.189 7 N C 0.593 176.023 175.510 -0.133 0.000 1.154 7 N CA 0.490 53.394 53.050 -0.242 0.000 0.907 7 N CB 0.200 38.386 38.487 -0.501 0.000 0.977 7 N HN 0.766 nan 8.380 nan 0.000 0.449 8 K N 0.492 120.845 120.400 -0.077 0.000 2.564 8 K HA 0.111 4.432 4.320 0.001 0.000 0.205 8 K C -0.186 176.394 176.600 -0.033 0.000 1.053 8 K CA -0.254 56.005 56.287 -0.046 0.000 1.072 8 K CB 0.821 33.295 32.500 -0.043 0.000 0.822 8 K HN 0.282 nan 8.250 nan 0.000 0.497 9 E N 1.586 121.767 120.200 -0.032 0.000 2.390 9 E HA 0.119 4.469 4.350 0.001 0.000 0.261 9 E C -0.627 175.946 176.600 -0.045 0.000 1.076 9 E CA 0.072 56.453 56.400 -0.032 0.000 0.905 9 E CB 0.712 30.394 29.700 -0.030 0.000 0.984 9 E HN 0.081 nan 8.360 nan 0.000 0.427 10 R N 1.216 121.691 120.500 -0.041 0.000 2.774 10 R HA 0.415 4.755 4.340 0.001 0.000 0.272 10 R C -0.994 175.286 176.300 -0.033 0.000 1.000 10 R CA -0.810 55.261 56.100 -0.048 0.000 0.906 10 R CB 2.245 32.525 30.300 -0.033 0.000 1.227 10 R HN 0.529 nan 8.270 nan 0.000 0.468 11 T N 0.402 114.932 114.554 -0.040 0.000 2.901 11 T HA 0.614 4.965 4.350 0.001 0.000 0.293 11 T C -1.797 172.935 174.700 0.053 0.000 1.084 11 T CA -0.580 61.519 62.100 -0.002 0.000 1.008 11 T CB 1.174 69.991 68.868 -0.084 0.000 1.170 11 T HN 0.372 nan 8.240 nan 0.000 0.509 12 F N 3.477 123.412 119.950 -0.026 0.000 2.495 12 F HA 0.806 5.333 4.527 0.001 0.000 0.327 12 F C -1.715 174.076 175.800 -0.017 0.000 1.103 12 F CA -0.892 57.097 58.000 -0.018 0.000 0.949 12 F CB 0.887 39.906 39.000 0.032 0.000 1.142 12 F HN 0.457 nan 8.300 nan 0.000 0.457 13 L N 5.044 125.674 121.223 -0.987 0.000 2.350 13 L HA 0.932 5.273 4.340 0.001 0.000 0.260 13 L C -1.094 175.161 176.870 -1.025 0.000 1.015 13 L CA -1.383 53.029 54.840 -0.713 0.000 0.821 13 L CB 2.104 43.919 42.059 -0.407 0.000 1.370 13 L HN 0.784 nan 8.230 nan 0.000 0.416 14 A N 1.280 123.761 122.820 -0.564 0.000 2.456 14 A HA 0.656 4.976 4.320 0.001 0.000 0.288 14 A C -1.027 176.451 177.584 -0.175 0.000 1.042 14 A CA -0.448 51.293 52.037 -0.494 0.000 0.738 14 A CB 1.472 20.080 19.000 -0.654 0.000 1.266 14 A HN 0.314 nan 8.150 nan 0.000 0.407 15 V N 2.843 122.687 119.914 -0.116 0.000 2.555 15 V HA 0.195 4.315 4.120 0.001 0.000 0.286 15 V C 0.680 176.766 176.094 -0.012 0.000 1.044 15 V CA -0.099 62.187 62.300 -0.024 0.000 1.026 15 V CB 0.798 32.614 31.823 -0.011 0.000 0.981 15 V HN 0.911 nan 8.190 nan 0.000 0.480 16 K N 5.814 126.243 120.400 0.048 0.000 2.118 16 K HA 0.308 4.628 4.320 0.001 0.000 0.240 16 K C -1.630 174.980 176.600 0.015 0.000 1.035 16 K CA -1.514 54.810 56.287 0.060 0.000 0.899 16 K CB 0.300 32.916 32.500 0.193 0.000 1.085 16 K HN 0.245 nan 8.250 nan 0.000 0.498 17 P HA -0.192 nan 4.420 nan 0.000 0.217 17 P C 0.162 177.493 177.300 0.052 0.000 1.148 17 P CA 1.383 64.395 63.100 -0.146 0.000 0.828 17 P CB 0.125 31.491 31.700 -0.556 0.000 0.783 18 D N -1.501 119.052 120.400 0.254 0.000 2.234 18 D HA -0.042 4.599 4.640 0.001 0.000 0.205 18 D C 2.072 178.448 176.300 0.126 0.000 0.962 18 D CA 1.358 55.523 54.000 0.274 0.000 0.855 18 D CB -1.303 39.711 40.800 0.357 0.000 0.951 18 D HN 0.131 nan 8.370 nan 0.000 0.500 19 G N 1.046 109.904 108.800 0.097 0.000 2.395 19 G HA2 -0.107 3.853 3.960 0.001 0.000 0.214 19 G HA3 -0.107 3.853 3.960 0.001 0.000 0.214 19 G C 1.875 176.773 174.900 -0.003 0.000 1.177 19 G CA 0.835 45.953 45.100 0.030 0.000 0.794 19 G HN 0.243 nan 8.290 nan 0.000 0.532 20 V N 1.800 121.717 119.914 0.006 0.000 2.287 20 V HA -0.174 3.946 4.120 0.001 0.000 0.248 20 V C 3.351 179.444 176.094 -0.003 0.000 1.053 20 V CA 2.175 64.472 62.300 -0.006 0.000 1.027 20 V CB -0.912 30.907 31.823 -0.008 0.000 0.646 20 V HN 0.451 nan 8.190 nan 0.000 0.447 21 A N -0.246 122.583 122.820 0.015 0.000 1.972 21 A HA -0.198 4.122 4.320 0.001 0.000 0.219 21 A C 2.284 179.874 177.584 0.011 0.000 1.169 21 A CA 1.607 53.656 52.037 0.020 0.000 0.635 21 A CB -0.463 18.564 19.000 0.046 0.000 0.810 21 A HN 0.544 nan 8.150 nan 0.000 0.446 22 R N -1.233 119.270 120.500 0.004 0.000 2.313 22 R HA 0.208 4.548 4.340 0.001 0.000 0.199 22 R C 0.880 177.153 176.300 -0.044 0.000 0.958 22 R CA 0.463 56.555 56.100 -0.013 0.000 1.047 22 R CB -0.109 30.183 30.300 -0.015 0.000 0.955 22 R HN 0.664 nan 8.270 nan 0.000 0.481 23 G N 1.286 110.059 108.800 -0.046 0.000 2.341 23 G HA2 -0.220 3.740 3.960 0.001 0.000 0.278 23 G HA3 -0.220 3.740 3.960 0.001 0.000 0.278 23 G C 0.148 174.986 174.900 -0.104 0.000 1.111 23 G CA -0.321 44.745 45.100 -0.056 0.000 0.982 23 G HN 0.307 nan 8.290 nan 0.000 0.502 24 L N -0.487 120.662 121.223 -0.123 0.000 3.016 24 L HA 0.161 4.502 4.340 0.001 0.000 0.267 24 L C 2.308 179.111 176.870 -0.112 0.000 1.182 24 L CA -0.188 54.533 54.840 -0.198 0.000 0.997 24 L CB 0.586 42.459 42.059 -0.310 0.000 1.354 24 L HN 0.233 nan 8.230 nan 0.000 0.569 25 V N 0.487 120.369 119.914 -0.054 0.000 2.343 25 V HA -0.170 3.951 4.120 0.001 0.000 0.247 25 V C 2.516 178.616 176.094 0.011 0.000 1.051 25 V CA 2.313 64.606 62.300 -0.011 0.000 1.036 25 V CB -0.817 31.005 31.823 -0.003 0.000 0.654 25 V HN 0.586 nan 8.190 nan 0.000 0.451 26 G N -0.345 108.452 108.800 -0.005 0.000 2.394 26 G HA2 -0.253 3.707 3.960 0.001 0.000 0.215 26 G HA3 -0.253 3.707 3.960 0.001 0.000 0.215 26 G C 1.479 176.386 174.900 0.012 0.000 1.165 26 G CA 0.895 46.002 45.100 0.013 0.000 0.784 26 G HN 0.529 nan 8.290 nan 0.000 0.535 27 E N 0.712 120.895 120.200 -0.029 0.000 2.058 27 E HA -0.120 4.230 4.350 0.001 0.000 0.194 27 E C 2.357 178.963 176.600 0.009 0.000 0.997 27 E CA 1.105 57.488 56.400 -0.029 0.000 0.801 27 E CB -0.367 29.251 29.700 -0.137 0.000 0.746 27 E HN 0.511 nan 8.360 nan 0.000 0.450 28 I N 0.066 120.645 120.570 0.015 0.000 2.286 28 I HA -0.203 3.967 4.170 0.001 0.000 0.245 28 I C 2.303 178.527 176.117 0.178 0.000 1.104 28 I CA 0.870 62.224 61.300 0.091 0.000 1.397 28 I CB -0.232 37.833 38.000 0.107 0.000 1.072 28 I HN 0.164 nan 8.210 nan 0.000 0.417 29 I N 0.958 121.643 120.570 0.191 0.000 2.226 29 I HA -0.281 3.890 4.170 0.001 0.000 0.245 29 I C 2.807 179.053 176.117 0.215 0.000 1.100 29 I CA 1.274 62.755 61.300 0.302 0.000 1.374 29 I CB -0.532 37.616 38.000 0.247 0.000 1.057 29 I HN 0.178 nan 8.210 nan 0.000 0.413 30 A N 0.965 123.849 122.820 0.106 0.000 1.986 30 A HA -0.221 4.100 4.320 0.001 0.000 0.220 30 A C 2.366 179.936 177.584 -0.024 0.000 1.171 30 A CA 1.594 53.659 52.037 0.047 0.000 0.640 30 A CB -0.565 18.450 19.000 0.025 0.000 0.811 30 A HN 0.386 nan 8.150 nan 0.000 0.451 31 R N -2.317 118.121 120.500 -0.103 0.000 2.119 31 R HA -0.030 4.311 4.340 0.001 0.000 0.222 31 R C 1.777 177.833 176.300 -0.407 0.000 1.088 31 R CA 1.348 57.286 56.100 -0.270 0.000 0.984 31 R CB -0.315 29.765 30.300 -0.366 0.000 0.884 31 R HN 0.661 nan 8.270 nan 0.000 0.447 32 Y N 1.036 121.218 120.300 -0.196 0.000 2.337 32 Y HA -0.034 4.517 4.550 0.001 0.000 0.293 32 Y C 2.086 177.881 175.900 -0.176 0.000 1.123 32 Y CA 0.826 58.731 58.100 -0.325 0.000 1.201 32 Y CB 0.009 37.855 38.460 -1.022 0.000 1.011 32 Y HN 0.065 nan 8.280 nan 0.000 0.545 33 E N 0.358 120.613 120.200 0.093 0.000 2.028 33 E HA -0.178 4.172 4.350 0.001 0.000 0.191 33 E C 1.968 178.559 176.600 -0.016 0.000 0.988 33 E CA 1.062 57.536 56.400 0.124 0.000 0.799 33 E CB -0.131 29.657 29.700 0.146 0.000 0.755 33 E HN 0.402 nan 8.360 nan 0.000 0.447 34 K N 0.854 121.213 120.400 -0.068 0.000 2.147 34 K HA -0.174 4.147 4.320 0.001 0.000 0.205 34 K C 2.113 178.602 176.600 -0.185 0.000 1.049 34 K CA 0.989 57.212 56.287 -0.108 0.000 0.936 34 K CB -0.036 32.401 32.500 -0.104 0.000 0.722 34 K HN -0.146 nan 8.250 nan 0.000 0.446 35 K N -0.193 120.042 120.400 -0.277 0.000 2.211 35 K HA -0.110 4.210 4.320 0.001 0.000 0.203 35 K C 1.038 177.328 176.600 -0.517 0.000 1.050 35 K CA 1.641 57.658 56.287 -0.450 0.000 0.945 35 K CB 0.095 32.203 32.500 -0.652 0.000 0.732 35 K HN 0.294 nan 8.250 nan 0.000 0.451 36 G N -1.795 106.791 108.800 -0.357 0.000 2.192 36 G HA2 -0.166 3.795 3.960 0.001 0.000 0.193 36 G HA3 -0.166 3.795 3.960 0.001 0.000 0.193 36 G C -0.217 174.654 174.900 -0.047 0.000 0.999 36 G CA -0.180 44.779 45.100 -0.235 0.000 0.659 36 G HN 0.101 nan 8.290 nan 0.000 0.503 37 F N 1.020 121.042 119.950 0.120 0.000 2.459 37 F HA 0.559 5.086 4.527 0.001 0.000 0.346 37 F C 1.001 177.013 175.800 0.353 0.000 1.128 37 F CA -1.119 57.022 58.000 0.235 0.000 1.268 37 F CB 1.224 40.339 39.000 0.191 0.000 1.161 37 F HN -0.039 nan 8.300 nan 0.000 0.583 38 V N 4.433 124.656 119.914 0.516 0.000 2.472 38 V HA 0.238 4.359 4.120 0.001 0.000 0.290 38 V C -0.358 175.806 176.094 0.117 0.000 1.037 38 V CA -0.914 61.558 62.300 0.286 0.000 0.908 38 V CB 1.660 33.582 31.823 0.165 0.000 0.985 38 V HN 0.464 nan 8.190 nan 0.000 0.454 39 L N 6.635 127.782 121.223 -0.126 0.000 2.312 39 L HA 0.326 4.667 4.340 0.001 0.000 0.287 39 L C 0.760 177.426 176.870 -0.340 0.000 1.091 39 L CA 0.391 54.882 54.840 -0.581 0.000 0.846 39 L CB 1.109 42.855 42.059 -0.522 0.000 1.219 39 L HN 0.618 nan 8.230 nan 0.000 0.439 40 V N 2.036 121.744 119.914 -0.343 0.000 3.542 40 V HA 0.708 4.829 4.120 0.001 0.000 0.296 40 V C 0.602 176.505 176.094 -0.318 0.000 1.364 40 V CA 0.481 62.633 62.300 -0.247 0.000 1.118 40 V CB -0.323 31.393 31.823 -0.177 0.000 0.972 40 V HN 0.765 nan 8.190 nan 0.000 0.430 41 G N 0.312 108.847 108.800 -0.441 0.000 2.733 41 G HA2 0.625 4.586 3.960 0.001 0.000 0.297 41 G HA3 0.625 4.586 3.960 0.001 0.000 0.297 41 G C -2.089 172.523 174.900 -0.479 0.000 1.452 41 G CA -0.386 44.360 45.100 -0.590 0.000 0.940 41 G HN 0.665 nan 8.290 nan 0.000 0.547 42 L N 1.070 122.197 121.223 -0.159 0.000 2.592 42 L HA 0.919 5.259 4.340 0.001 0.000 0.258 42 L C -1.132 175.893 176.870 0.259 0.000 0.926 42 L CA -0.569 54.307 54.840 0.060 0.000 0.885 42 L CB 2.150 44.171 42.059 -0.062 0.000 1.380 42 L HN 1.017 nan 8.230 nan 0.000 0.415 43 K N 2.917 123.476 120.400 0.265 0.000 2.660 43 K HA 0.445 4.765 4.320 0.001 0.000 0.285 43 K C -2.147 174.495 176.600 0.071 0.000 0.997 43 K CA -0.926 55.452 56.287 0.151 0.000 0.861 43 K CB 1.374 33.961 32.500 0.145 0.000 1.469 43 K HN 0.701 nan 8.250 nan 0.000 0.395 44 Q N 2.666 122.488 119.800 0.037 0.000 2.301 44 Q HA 0.772 5.112 4.340 0.001 0.000 0.267 44 Q C -1.247 174.761 176.000 0.013 0.000 1.035 44 Q CA -0.950 54.866 55.803 0.021 0.000 0.856 44 Q CB 1.523 30.270 28.738 0.014 0.000 1.337 44 Q HN 0.711 nan 8.270 nan 0.000 0.450 45 L N -1.061 120.175 121.223 0.021 0.000 2.999 45 L HA 0.612 4.952 4.340 0.001 0.000 0.274 45 L C -1.772 175.106 176.870 0.013 0.000 1.044 45 L CA -1.101 53.745 54.840 0.010 0.000 0.943 45 L CB 1.403 43.464 42.059 0.003 0.000 1.522 45 L HN 0.392 nan 8.230 nan 0.000 0.400 46 V N 1.693 121.600 119.914 -0.012 0.000 2.328 46 V HA 0.459 4.580 4.120 0.001 0.000 0.278 46 V C -2.071 173.995 176.094 -0.047 0.000 1.021 46 V CA -1.279 61.006 62.300 -0.025 0.000 0.838 46 V CB 1.074 32.878 31.823 -0.032 0.000 0.999 46 V HN 0.650 nan 8.190 nan 0.000 0.447 47 P HA 0.242 nan 4.420 nan 0.000 0.271 47 P C -0.036 177.190 177.300 -0.123 0.000 1.218 47 P CA 0.004 63.028 63.100 -0.128 0.000 0.780 47 P CB 0.434 32.071 31.700 -0.105 0.000 0.901 48 T N -1.092 113.365 114.554 -0.162 0.000 2.928 48 T HA 0.255 4.606 4.350 0.001 0.000 0.284 48 T C 1.115 175.748 174.700 -0.112 0.000 1.008 48 T CA -0.889 61.140 62.100 -0.119 0.000 1.057 48 T CB 1.319 70.115 68.868 -0.121 0.000 1.018 48 T HN 0.243 nan 8.240 nan 0.000 0.493 49 K N 0.887 121.247 120.400 -0.068 0.000 2.089 49 K HA -0.244 4.077 4.320 0.001 0.000 0.210 49 K C 1.196 177.768 176.600 -0.047 0.000 1.048 49 K CA 2.405 58.667 56.287 -0.041 0.000 0.926 49 K CB -0.522 31.972 32.500 -0.010 0.000 0.714 49 K HN 0.735 nan 8.250 nan 0.000 0.448 50 D N 0.158 120.517 120.400 -0.068 0.000 2.269 50 D HA -0.126 4.515 4.640 0.001 0.000 0.208 50 D C 1.619 177.837 176.300 -0.136 0.000 0.963 50 D CA 0.467 54.422 54.000 -0.075 0.000 0.864 50 D CB 0.132 40.887 40.800 -0.075 0.000 0.936 50 D HN 0.105 nan 8.370 nan 0.000 0.505 51 L N 0.254 121.347 121.223 -0.217 0.000 2.127 51 L HA 0.183 4.523 4.340 0.001 0.000 0.203 51 L C 1.980 178.640 176.870 -0.350 0.000 1.080 51 L CA 1.150 55.758 54.840 -0.385 0.000 0.768 51 L CB -0.538 41.180 42.059 -0.567 0.000 0.924 51 L HN -0.019 nan 8.230 nan 0.000 0.444 52 A N -0.780 121.910 122.820 -0.218 0.000 1.930 52 A HA -0.164 4.156 4.320 0.001 0.000 0.217 52 A C 2.150 179.765 177.584 0.051 0.000 1.175 52 A CA 1.633 53.638 52.037 -0.054 0.000 0.627 52 A CB -0.524 18.471 19.000 -0.008 0.000 0.815 52 A HN 0.590 nan 8.150 nan 0.000 0.443 53 E N -0.207 120.008 120.200 0.025 0.000 2.047 53 E HA -0.098 4.253 4.350 0.001 0.000 0.191 53 E C 2.315 178.988 176.600 0.122 0.000 0.987 53 E CA 1.212 57.687 56.400 0.126 0.000 0.799 53 E CB -0.152 29.658 29.700 0.183 0.000 0.752 53 E HN 0.562 nan 8.360 nan 0.000 0.449 54 S N 0.216 115.931 115.700 0.026 0.000 2.359 54 S HA -0.218 4.253 4.470 0.001 0.000 0.224 54 S C 1.774 176.371 174.600 -0.006 0.000 1.035 54 S CA 1.514 59.710 58.200 -0.007 0.000 1.018 54 S CB -0.395 62.759 63.200 -0.077 0.000 0.876 54 S HN 0.355 nan 8.310 nan 0.000 0.448 55 H N 0.442 119.433 119.070 -0.132 0.000 2.251 55 H HA -0.123 4.433 4.556 0.001 0.000 0.294 55 H C 0.781 176.035 175.328 -0.124 0.000 1.078 55 H CA 1.881 57.832 56.048 -0.161 0.000 1.246 55 H CB -0.465 29.179 29.762 -0.196 0.000 1.358 55 H HN 0.392 nan 8.280 nan 0.000 0.488 56 Y N 0.654 120.939 120.300 -0.026 0.000 2.627 56 Y HA 0.311 4.862 4.550 0.001 0.000 0.339 56 Y C 1.943 177.890 175.900 0.078 0.000 1.137 56 Y CA 0.183 58.284 58.100 0.002 0.000 1.361 56 Y CB -0.860 37.686 38.460 0.144 0.000 1.180 56 Y HN 0.421 nan 8.280 nan 0.000 0.512 57 A N 0.687 123.585 122.820 0.130 0.000 1.903 57 A HA -0.318 4.002 4.320 0.001 0.000 0.219 57 A C 2.154 179.784 177.584 0.077 0.000 1.191 57 A CA 2.149 54.259 52.037 0.122 0.000 0.638 57 A CB -0.606 18.418 19.000 0.039 0.000 0.823 57 A HN 0.677 nan 8.150 nan 0.000 0.451 58 E N -1.241 118.929 120.200 -0.050 0.000 2.455 58 E HA -0.216 4.134 4.350 0.001 0.000 0.202 58 E C 0.413 176.910 176.600 -0.172 0.000 1.045 58 E CA 1.386 57.691 56.400 -0.158 0.000 0.872 58 E CB -0.387 29.150 29.700 -0.271 0.000 0.792 58 E HN 0.760 nan 8.360 nan 0.000 0.542 59 H N 0.571 119.756 119.070 0.191 0.000 2.510 59 H HA 0.124 4.680 4.556 0.001 0.000 0.266 59 H C 1.194 176.645 175.328 0.205 0.000 1.146 59 H CA 0.161 56.315 56.048 0.176 0.000 0.993 59 H CB 0.478 30.372 29.762 0.221 0.000 1.727 59 H HN 0.207 nan 8.280 nan 0.000 0.590 60 K N 1.659 122.175 120.400 0.192 0.000 2.107 60 K HA -0.203 4.117 4.320 0.001 0.000 0.211 60 K C 0.231 176.591 176.600 -0.400 0.000 1.049 60 K CA 1.516 57.755 56.287 -0.081 0.000 0.927 60 K CB -0.226 32.227 32.500 -0.079 0.000 0.714 60 K HN 0.545 nan 8.250 nan 0.000 0.452 61 E N 1.038 121.127 120.200 -0.185 0.000 2.437 61 E HA 0.407 4.757 4.350 0.001 0.000 0.238 61 E C -0.725 175.779 176.600 -0.160 0.000 0.969 61 E CA -0.802 55.471 56.400 -0.212 0.000 0.759 61 E CB 1.074 30.679 29.700 -0.160 0.000 1.283 61 E HN 0.027 nan 8.360 nan 0.000 0.416 62 R N 2.343 122.714 120.500 -0.215 0.000 2.680 62 R HA 0.262 4.602 4.340 0.001 0.000 0.269 62 R C -2.308 173.746 176.300 -0.410 0.000 1.026 62 R CA -1.983 53.888 56.100 -0.382 0.000 0.889 62 R CB 1.236 31.147 30.300 -0.649 0.000 1.241 62 R HN 0.193 nan 8.270 nan 0.000 0.463 63 P HA -0.119 nan 4.420 nan 0.000 0.220 63 P C 0.497 177.757 177.300 -0.067 0.000 1.144 63 P CA 1.366 64.358 63.100 -0.179 0.000 0.800 63 P CB 0.054 31.718 31.700 -0.060 0.000 0.772 64 F N -5.616 114.366 119.950 0.053 0.000 2.688 64 F HA 0.392 4.920 4.527 0.001 0.000 0.310 64 F C 1.495 177.344 175.800 0.081 0.000 1.098 64 F CA -1.135 56.890 58.000 0.041 0.000 1.228 64 F CB -1.210 37.777 39.000 -0.021 0.000 1.042 64 F HN -0.236 nan 8.300 nan 0.000 0.557 65 F N 2.571 122.473 119.950 -0.081 0.000 2.065 65 F HA 0.020 4.547 4.527 0.001 0.000 0.298 65 F C 2.248 178.092 175.800 0.074 0.000 1.112 65 F CA 2.082 60.088 58.000 0.009 0.000 1.212 65 F CB -0.781 38.199 39.000 -0.035 0.000 0.975 65 F HN 0.084 nan 8.300 nan 0.000 0.476 66 G N -0.318 108.716 108.800 0.390 0.000 2.480 66 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 66 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 66 G C 1.921 176.869 174.900 0.079 0.000 1.200 66 G CA 0.763 45.990 45.100 0.212 0.000 0.782 66 G HN 0.691 nan 8.290 nan 0.000 0.554 67 G N 0.205 109.077 108.800 0.119 0.000 2.499 67 G HA2 -0.112 3.849 3.960 0.001 0.000 0.221 67 G HA3 -0.112 3.849 3.960 0.001 0.000 0.221 67 G C 1.693 176.658 174.900 0.109 0.000 1.109 67 G CA 1.103 46.266 45.100 0.105 0.000 0.749 67 G HN 0.407 nan 8.290 nan 0.000 0.568 68 L N 0.028 121.294 121.223 0.072 0.000 2.168 68 L HA 0.253 4.593 4.340 0.001 0.000 0.203 68 L C 2.783 179.683 176.870 0.051 0.000 1.078 68 L CA 0.852 55.730 54.840 0.062 0.000 0.780 68 L CB -0.079 41.945 42.059 -0.059 0.000 0.939 68 L HN 0.028 nan 8.230 nan 0.000 0.451 69 V N -0.380 119.462 119.914 -0.121 0.000 2.626 69 V HA -0.174 3.946 4.120 0.001 0.000 0.252 69 V C 2.528 178.612 176.094 -0.016 0.000 1.067 69 V CA 1.567 63.784 62.300 -0.139 0.000 1.081 69 V CB -0.599 30.953 31.823 -0.451 0.000 0.686 69 V HN 0.703 nan 8.190 nan 0.000 0.468 70 S N -0.868 114.854 115.700 0.037 0.000 2.470 70 S HA -0.050 4.421 4.470 0.001 0.000 0.225 70 S C 1.809 176.483 174.600 0.124 0.000 1.006 70 S CA 0.610 58.852 58.200 0.070 0.000 0.934 70 S CB -0.374 62.877 63.200 0.086 0.000 0.778 70 S HN 0.494 nan 8.310 nan 0.000 0.517 71 F N 2.188 122.149 119.950 0.019 0.000 2.147 71 F HA 0.389 4.916 4.527 0.001 0.000 0.291 71 F C 1.718 177.554 175.800 0.061 0.000 1.093 71 F CA 0.152 58.173 58.000 0.035 0.000 1.263 71 F CB -0.486 38.533 39.000 0.032 0.000 1.036 71 F HN 0.196 nan 8.300 nan 0.000 0.481 72 I N 0.398 120.907 120.570 -0.102 0.000 3.010 72 I HA -0.221 3.949 4.170 0.001 0.000 0.271 72 I C 1.447 177.491 176.117 -0.122 0.000 1.293 72 I CA 1.706 62.923 61.300 -0.139 0.000 1.452 72 I CB -0.329 37.776 38.000 0.176 0.000 1.082 72 I HN 0.412 nan 8.210 nan 0.000 0.484 73 T N -3.939 110.553 114.554 -0.103 0.000 3.001 73 T HA 0.057 4.408 4.350 0.001 0.000 0.251 73 T C 1.711 176.362 174.700 -0.083 0.000 1.040 73 T CA 0.424 62.480 62.100 -0.074 0.000 0.985 73 T CB -0.181 68.663 68.868 -0.040 0.000 1.011 73 T HN 0.374 nan 8.240 nan 0.000 0.509 74 S N 0.620 116.249 115.700 -0.119 0.000 2.555 74 S HA 0.450 4.920 4.470 0.001 0.000 0.230 74 S C 1.087 175.637 174.600 -0.084 0.000 0.978 74 S CA 0.167 58.323 58.200 -0.074 0.000 0.934 74 S CB -0.308 62.877 63.200 -0.024 0.000 0.766 74 S HN 0.909 nan 8.310 nan 0.000 0.533 75 G N 0.886 109.611 108.800 -0.125 0.000 2.554 75 G HA2 0.532 4.493 3.960 0.001 0.000 0.306 75 G HA3 0.532 4.493 3.960 0.001 0.000 0.306 75 G C -3.512 171.342 174.900 -0.077 0.000 1.320 75 G CA -1.060 43.988 45.100 -0.086 0.000 0.800 75 G HN 0.093 nan 8.290 nan 0.000 0.481 76 P HA 0.508 nan 4.420 nan 0.000 0.278 76 P C -0.715 176.568 177.300 -0.028 0.000 1.238 76 P CA -0.202 62.881 63.100 -0.027 0.000 0.794 76 P CB 2.015 33.706 31.700 -0.016 0.000 0.955 77 V N 3.001 122.915 119.914 0.001 0.000 2.769 77 V HA 0.391 4.512 4.120 0.001 0.000 0.312 77 V C 0.129 176.219 176.094 -0.007 0.000 1.061 77 V CA -0.872 61.427 62.300 -0.001 0.000 0.931 77 V CB 2.397 34.256 31.823 0.061 0.000 1.010 77 V HN 0.497 nan 8.190 nan 0.000 0.433 78 V N 2.605 122.493 119.914 -0.043 0.000 2.376 78 V HA 0.937 5.058 4.120 0.001 0.000 0.287 78 V C 0.081 176.114 176.094 -0.101 0.000 1.015 78 V CA -0.247 62.033 62.300 -0.034 0.000 0.834 78 V CB 0.978 32.794 31.823 -0.011 0.000 1.001 78 V HN 1.139 nan 8.190 nan 0.000 0.428 79 A N 7.907 130.678 122.820 -0.081 0.000 2.302 79 A HA 1.007 5.327 4.320 0.001 0.000 0.285 79 A C -0.080 177.537 177.584 0.054 0.000 1.105 79 A CA -0.370 51.579 52.037 -0.148 0.000 0.816 79 A CB 0.943 19.928 19.000 -0.024 0.000 1.067 79 A HN 1.667 nan 8.150 nan 0.000 0.489 80 M N 0.628 120.158 119.600 -0.117 0.000 2.643 80 M HA 0.637 5.118 4.480 0.001 0.000 0.276 80 M C -1.361 174.764 176.300 -0.293 0.000 1.200 80 M CA -0.865 54.330 55.300 -0.176 0.000 0.863 80 M CB 1.676 34.147 32.600 -0.215 0.000 1.711 80 M HN 1.060 nan 8.290 nan 0.000 0.492 81 V N 0.851 120.526 119.914 -0.398 0.000 2.686 81 V HA 0.780 4.900 4.120 0.001 0.000 0.306 81 V C -2.175 173.681 176.094 -0.396 0.000 1.065 81 V CA -0.253 61.878 62.300 -0.281 0.000 0.894 81 V CB 2.109 33.803 31.823 -0.215 0.000 1.004 81 V HN 0.821 nan 8.190 nan 0.000 0.424 82 F N 3.638 123.454 119.950 -0.223 0.000 2.507 82 F HA 0.721 5.249 4.527 0.000 0.000 0.327 82 F C 0.279 175.973 175.800 -0.176 0.000 1.068 82 F CA -0.307 57.589 58.000 -0.174 0.000 0.965 82 F CB 2.017 40.890 39.000 -0.211 0.000 1.192 82 F HN 0.732 nan 8.300 nan 0.000 0.476 83 E N 1.099 121.352 120.200 0.089 0.000 2.256 83 E HA 0.744 5.094 4.350 0.001 0.000 0.267 83 E C -0.687 175.987 176.600 0.123 0.000 0.892 83 E CA -0.736 55.684 56.400 0.033 0.000 0.775 83 E CB 2.246 31.959 29.700 0.020 0.000 1.207 83 E HN 0.852 nan 8.360 nan 0.000 0.420 84 G N 2.362 111.209 108.800 0.078 0.000 2.336 84 G HA2 0.052 4.013 3.960 0.001 0.000 0.300 84 G HA3 0.052 4.013 3.960 0.001 0.000 0.300 84 G C -1.451 173.548 174.900 0.164 0.000 1.375 84 G CA -1.036 44.227 45.100 0.271 0.000 0.885 84 G HN 0.444 nan 8.290 nan 0.000 0.599 85 K N 0.078 120.656 120.400 0.297 0.000 2.412 85 K HA 0.410 4.730 4.320 0.001 0.000 0.281 85 K C 1.347 178.069 176.600 0.204 0.000 1.027 85 K CA 1.021 57.428 56.287 0.200 0.000 0.989 85 K CB 0.850 33.503 32.500 0.255 0.000 0.935 85 K HN 1.897 nan 8.250 nan 0.000 0.475 86 G N 1.726 110.581 108.800 0.092 0.000 2.233 86 G HA2 -0.297 3.664 3.960 0.001 0.000 0.270 86 G HA3 -0.297 3.664 3.960 0.001 0.000 0.270 86 G C 0.771 175.672 174.900 0.002 0.000 1.011 86 G CA 0.599 45.742 45.100 0.071 0.000 0.762 86 G HN 0.541 nan 8.290 nan 0.000 0.511 87 V N -0.369 119.431 119.914 -0.190 0.000 2.324 87 V HA -0.235 3.885 4.120 0.001 0.000 0.250 87 V C 2.735 178.646 176.094 -0.306 0.000 1.060 87 V CA 3.010 64.946 62.300 -0.607 0.000 1.042 87 V CB -0.277 31.097 31.823 -0.748 0.000 0.650 87 V HN 0.449 nan 8.190 nan 0.000 0.450 88 V N 0.627 120.449 119.914 -0.153 0.000 2.261 88 V HA -0.220 3.900 4.120 0.001 0.000 0.246 88 V C 2.854 178.931 176.094 -0.029 0.000 1.047 88 V CA 2.384 64.638 62.300 -0.077 0.000 1.015 88 V CB -1.373 30.431 31.823 -0.032 0.000 0.642 88 V HN 0.672 nan 8.190 nan 0.000 0.446 89 A N -0.460 122.360 122.820 -0.000 0.000 1.968 89 A HA -0.130 4.190 4.320 0.001 0.000 0.217 89 A C 2.434 180.055 177.584 0.063 0.000 1.169 89 A CA 1.889 53.945 52.037 0.032 0.000 0.638 89 A CB -0.491 18.532 19.000 0.038 0.000 0.812 89 A HN 0.531 nan 8.150 nan 0.000 0.446 90 S N 0.320 116.081 115.700 0.101 0.000 2.371 90 S HA 0.037 4.507 4.470 0.001 0.000 0.224 90 S C 2.297 177.021 174.600 0.207 0.000 1.029 90 S CA 0.964 59.277 58.200 0.188 0.000 0.978 90 S CB -0.494 62.942 63.200 0.393 0.000 0.833 90 S HN 0.772 nan 8.310 nan 0.000 0.466 91 A N 2.178 125.113 122.820 0.192 0.000 1.978 91 A HA -0.115 4.205 4.320 0.001 0.000 0.220 91 A C 2.177 179.862 177.584 0.169 0.000 1.170 91 A CA 1.107 53.310 52.037 0.277 0.000 0.636 91 A CB -0.387 18.613 19.000 0.001 0.000 0.810 91 A HN 0.284 nan 8.150 nan 0.000 0.448 92 R N -1.339 119.209 120.500 0.081 0.000 2.073 92 R HA -0.037 4.304 4.340 0.001 0.000 0.229 92 R C 2.079 178.414 176.300 0.057 0.000 1.120 92 R CA 1.244 57.375 56.100 0.051 0.000 0.967 92 R CB -0.792 29.526 30.300 0.030 0.000 0.862 92 R HN 0.518 nan 8.270 nan 0.000 0.436 93 L N 1.059 122.319 121.223 0.061 0.000 2.046 93 L HA -0.102 4.238 4.340 0.001 0.000 0.208 93 L C 2.242 179.128 176.870 0.027 0.000 1.077 93 L CA 1.644 56.508 54.840 0.040 0.000 0.747 93 L CB -0.317 41.766 42.059 0.040 0.000 0.896 93 L HN 0.093 nan 8.230 nan 0.000 0.432 94 M N -1.383 118.240 119.600 0.038 0.000 2.279 94 M HA -0.197 4.283 4.480 0.001 0.000 0.264 94 M C 2.117 178.422 176.300 0.008 0.000 1.062 94 M CA 1.657 56.946 55.300 -0.018 0.000 1.099 94 M CB -0.364 32.176 32.600 -0.100 0.000 1.394 94 M HN 0.258 nan 8.290 nan 0.000 0.426 95 I N -0.488 120.122 120.570 0.067 0.000 2.333 95 I HA 0.009 4.180 4.170 0.001 0.000 0.246 95 I C 1.405 177.550 176.117 0.047 0.000 1.106 95 I CA 0.871 62.218 61.300 0.077 0.000 1.411 95 I CB -0.423 37.628 38.000 0.084 0.000 1.082 95 I HN 0.491 nan 8.210 nan 0.000 0.420 96 G N 0.349 109.169 108.800 0.032 0.000 2.337 96 G HA2 -0.077 3.884 3.960 0.001 0.000 0.197 96 G HA3 -0.077 3.884 3.960 0.001 0.000 0.197 96 G C -0.573 174.340 174.900 0.023 0.000 1.238 96 G CA -0.358 44.753 45.100 0.018 0.000 1.119 96 G HN 0.342 nan 8.290 nan 0.000 0.514 97 V N -2.676 117.248 119.914 0.017 0.000 3.193 97 V HA 0.822 4.943 4.120 0.001 0.000 0.320 97 V C 1.680 177.786 176.094 0.020 0.000 1.112 97 V CA 0.895 63.206 62.300 0.019 0.000 1.026 97 V CB 0.831 32.660 31.823 0.011 0.000 1.128 97 V HN 1.388 nan 8.190 nan 0.000 0.452 98 T N 0.818 115.384 114.554 0.021 0.000 2.653 98 T HA -0.210 4.141 4.350 0.001 0.000 0.268 98 T C 0.963 175.656 174.700 -0.012 0.000 1.035 98 T CA 2.310 64.417 62.100 0.012 0.000 1.154 98 T CB -0.576 68.298 68.868 0.009 0.000 0.862 98 T HN 0.877 nan 8.240 nan 0.000 0.441 99 N N 1.729 120.417 118.700 -0.019 0.000 2.414 99 N HA 0.085 4.826 4.740 0.001 0.000 0.256 99 N C -2.299 173.201 175.510 -0.018 0.000 1.029 99 N CA -1.901 51.130 53.050 -0.031 0.000 0.948 99 N CB 1.810 40.276 38.487 -0.035 0.000 1.102 99 N HN -0.071 nan 8.380 nan 0.000 0.496 100 P HA -0.183 nan 4.420 nan 0.000 0.215 100 P C 1.448 178.738 177.300 -0.016 0.000 1.157 100 P CA 1.060 64.157 63.100 -0.005 0.000 0.874 100 P CB 0.272 31.974 31.700 0.003 0.000 0.790 101 L N -1.398 119.813 121.223 -0.021 0.000 2.129 101 L HA -0.193 4.147 4.340 0.001 0.000 0.212 101 L C 2.114 178.969 176.870 -0.024 0.000 1.087 101 L CA 1.616 56.442 54.840 -0.024 0.000 0.757 101 L CB -0.846 41.198 42.059 -0.024 0.000 0.896 101 L HN -0.007 nan 8.230 nan 0.000 0.434 102 A N -1.577 121.231 122.820 -0.021 0.000 2.275 102 A HA 0.127 4.447 4.320 0.001 0.000 0.212 102 A C 1.022 178.595 177.584 -0.018 0.000 1.201 102 A CA -0.068 51.958 52.037 -0.018 0.000 0.843 102 A CB -0.036 18.955 19.000 -0.014 0.000 0.873 102 A HN 0.250 nan 8.150 nan 0.000 0.492 103 S N 0.728 116.416 115.700 -0.021 0.000 2.565 103 S HA 0.551 5.022 4.470 0.001 0.000 0.274 103 S C 0.579 175.157 174.600 -0.036 0.000 1.309 103 S CA -0.138 58.048 58.200 -0.023 0.000 1.043 103 S CB 1.213 64.402 63.200 -0.018 0.000 0.939 103 S HN 0.644 nan 8.310 nan 0.000 0.504 104 A N 4.120 126.918 122.820 -0.036 0.000 2.366 104 A HA 0.520 4.841 4.320 0.001 0.000 0.249 104 A C -2.489 175.055 177.584 -0.067 0.000 1.084 104 A CA -1.374 50.635 52.037 -0.046 0.000 0.794 104 A CB -0.572 18.406 19.000 -0.037 0.000 1.034 104 A HN 0.493 nan 8.150 nan 0.000 0.491 105 P HA 0.350 nan 4.420 nan 0.000 0.268 105 P C 0.976 178.217 177.300 -0.100 0.000 1.205 105 P CA 1.580 64.620 63.100 -0.100 0.000 0.771 105 P CB 0.876 32.525 31.700 -0.085 0.000 0.858 106 G N 1.193 109.916 108.800 -0.130 0.000 2.279 106 G HA2 -0.215 3.745 3.960 0.001 0.000 0.223 106 G HA3 -0.215 3.745 3.960 0.001 0.000 0.223 106 G C 0.355 175.187 174.900 -0.114 0.000 1.015 106 G CA 0.230 45.262 45.100 -0.114 0.000 0.621 106 G HN 0.826 nan 8.290 nan 0.000 0.506 107 S N 0.234 115.871 115.700 -0.105 0.000 2.646 107 S HA 0.720 5.191 4.470 0.001 0.000 0.276 107 S C 1.584 176.135 174.600 -0.083 0.000 1.222 107 S CA -0.098 58.056 58.200 -0.076 0.000 1.014 107 S CB 1.722 64.895 63.200 -0.046 0.000 0.991 107 S HN 0.399 nan 8.310 nan 0.000 0.533 108 I N 1.244 121.811 120.570 -0.006 0.000 2.127 108 I HA -0.199 3.971 4.170 0.001 0.000 0.241 108 I C 2.947 179.131 176.117 0.112 0.000 1.075 108 I CA 1.522 62.891 61.300 0.114 0.000 1.334 108 I CB -0.299 37.805 38.000 0.173 0.000 1.040 108 I HN 0.706 nan 8.210 nan 0.000 0.405 109 R N 0.334 120.875 120.500 0.069 0.000 2.148 109 R HA -0.069 4.271 4.340 0.001 0.000 0.227 109 R C 2.307 178.601 176.300 -0.009 0.000 1.103 109 R CA 1.168 57.303 56.100 0.058 0.000 0.983 109 R CB -0.455 29.873 30.300 0.047 0.000 0.874 109 R HN 0.468 nan 8.270 nan 0.000 0.451 110 G N 0.232 108.995 108.800 -0.062 0.000 2.464 110 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 110 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 110 G C 0.804 175.595 174.900 -0.181 0.000 1.138 110 G CA 0.467 45.508 45.100 -0.098 0.000 0.793 110 G HN 0.181 nan 8.290 nan 0.000 0.539 111 D N -0.048 120.146 120.400 -0.343 0.000 2.183 111 D HA 0.056 4.696 4.640 0.001 0.000 0.205 111 D C 1.504 177.397 176.300 -0.679 0.000 0.962 111 D CA 0.622 54.247 54.000 -0.625 0.000 0.849 111 D CB 0.013 40.177 40.800 -1.060 0.000 0.978 111 D HN 0.391 nan 8.370 nan 0.000 0.488 112 F N 0.015 119.963 119.950 -0.004 0.000 2.752 112 F HA 0.340 4.867 4.527 0.001 0.000 0.310 112 F C 1.477 177.279 175.800 0.003 0.000 1.097 112 F CA -0.450 57.551 58.000 0.002 0.000 1.238 112 F CB 0.064 39.070 39.000 0.009 0.000 1.061 112 F HN -0.229 nan 8.300 nan 0.000 0.591 113 G N -0.134 108.745 108.800 0.132 0.000 2.434 113 G HA2 0.520 4.480 3.960 0.001 0.000 0.330 113 G HA3 0.520 4.480 3.960 0.001 0.000 0.330 113 G C 0.090 175.008 174.900 0.030 0.000 1.155 113 G CA -0.216 44.935 45.100 0.084 0.000 0.917 113 G HN -0.065 nan 8.290 nan 0.000 0.493 114 V N -0.206 119.717 119.914 0.015 0.000 3.180 114 V HA 0.187 4.308 4.120 0.001 0.000 0.246 114 V C -0.326 175.752 176.094 -0.026 0.000 1.545 114 V CA 0.365 62.661 62.300 -0.007 0.000 1.138 114 V CB 1.045 32.865 31.823 -0.005 0.000 0.978 114 V HN 0.599 nan 8.190 nan 0.000 0.437 115 D N -0.291 120.087 120.400 -0.036 0.000 2.350 115 D HA 0.426 5.066 4.640 0.001 0.000 0.245 115 D C 0.866 177.116 176.300 -0.083 0.000 1.036 115 D CA -0.152 53.807 54.000 -0.068 0.000 0.848 115 D CB 2.665 43.412 40.800 -0.088 0.000 1.307 115 D HN -0.120 nan 8.370 nan 0.000 0.469 116 V N 2.605 122.452 119.914 -0.112 0.000 2.626 116 V HA -0.004 4.116 4.120 0.001 0.000 0.252 116 V C 2.170 178.156 176.094 -0.180 0.000 1.067 116 V CA 1.951 64.165 62.300 -0.144 0.000 1.081 116 V CB -0.534 31.168 31.823 -0.203 0.000 0.686 116 V HN 0.702 nan 8.190 nan 0.000 0.468 117 G N -0.019 108.661 108.800 -0.200 0.000 2.430 117 G HA2 -0.083 3.877 3.960 0.001 0.000 0.216 117 G HA3 -0.083 3.877 3.960 0.001 0.000 0.216 117 G C 1.078 175.809 174.900 -0.282 0.000 1.146 117 G CA -0.078 44.873 45.100 -0.248 0.000 0.793 117 G HN 0.374 nan 8.290 nan 0.000 0.537 118 R N 0.927 121.301 120.500 -0.210 0.000 3.301 118 R HA 0.455 4.796 4.340 0.001 0.000 0.286 118 R C 0.696 176.994 176.300 -0.003 0.000 1.386 118 R CA -0.201 55.812 56.100 -0.145 0.000 1.607 118 R CB 0.578 30.794 30.300 -0.139 0.000 1.305 118 R HN 0.190 nan 8.270 nan 0.000 0.637 119 A N 0.885 123.734 122.820 0.048 0.000 2.238 119 A HA 0.123 4.444 4.320 0.001 0.000 0.208 119 A C 1.368 179.030 177.584 0.130 0.000 1.177 119 A CA 0.185 52.271 52.037 0.081 0.000 0.804 119 A CB -0.491 18.560 19.000 0.085 0.000 0.823 119 A HN 0.758 nan 8.150 nan 0.000 0.482 120 I N -2.939 117.725 120.570 0.156 0.000 4.270 120 I HA -0.334 3.837 4.170 0.001 0.000 0.084 120 I C 0.485 176.692 176.117 0.150 0.000 0.554 120 I CA 1.785 63.176 61.300 0.151 0.000 1.128 120 I CB -0.884 37.197 38.000 0.135 0.000 1.004 120 I HN 0.524 nan 8.210 nan 0.000 0.177 121 I N -1.012 119.653 120.570 0.159 0.000 2.913 121 I HA 0.482 4.653 4.170 0.001 0.000 0.302 121 I C -0.668 175.566 176.117 0.195 0.000 1.246 121 I CA -0.703 60.685 61.300 0.147 0.000 1.010 121 I CB 2.121 40.187 38.000 0.110 0.000 1.259 121 I HN 0.187 nan 8.210 nan 0.000 0.434 122 H N 4.274 123.398 119.070 0.090 0.000 2.529 122 H HA 0.834 5.390 4.556 0.001 0.000 0.348 122 H C -0.805 174.556 175.328 0.056 0.000 1.152 122 H CA -0.173 55.965 56.048 0.150 0.000 1.202 122 H CB 2.072 31.977 29.762 0.238 0.000 1.562 122 H HN 0.761 nan 8.280 nan 0.000 0.515 123 G N 1.908 110.240 108.800 -0.780 0.000 2.701 123 G HA2 0.365 4.326 3.960 0.001 0.000 0.300 123 G HA3 0.365 4.326 3.960 0.001 0.000 0.300 123 G C -1.146 173.431 174.900 -0.539 0.000 1.410 123 G CA -0.827 43.981 45.100 -0.487 0.000 1.014 123 G HN 0.691 nan 8.290 nan 0.000 0.509 124 S N 0.365 115.977 115.700 -0.146 0.000 2.549 124 S HA 0.113 4.584 4.470 0.001 0.000 0.286 124 S C 1.128 175.727 174.600 -0.000 0.000 1.314 124 S CA 0.439 58.671 58.200 0.054 0.000 1.062 124 S CB 1.170 64.465 63.200 0.158 0.000 0.865 124 S HN 0.816 nan 8.310 nan 0.000 0.498 125 D N 0.505 120.929 120.400 0.041 0.000 2.333 125 D HA 0.054 4.695 4.640 0.001 0.000 0.208 125 D C 0.662 176.985 176.300 0.039 0.000 0.984 125 D CA 0.220 54.244 54.000 0.039 0.000 0.873 125 D CB 0.087 40.926 40.800 0.065 0.000 0.935 125 D HN 0.411 nan 8.370 nan 0.000 0.521 126 S N -1.569 114.157 115.700 0.043 0.000 2.638 126 S HA 0.390 4.861 4.470 0.001 0.000 0.274 126 S C 0.489 175.111 174.600 0.035 0.000 1.157 126 S CA -0.544 57.676 58.200 0.035 0.000 0.826 126 S CB 1.443 64.664 63.200 0.035 0.000 1.139 126 S HN -0.146 nan 8.310 nan 0.000 0.474 127 V N 1.713 121.643 119.914 0.026 0.000 3.217 127 V HA -0.012 4.109 4.120 0.001 0.000 0.264 127 V C 2.123 178.234 176.094 0.029 0.000 1.135 127 V CA 1.498 63.812 62.300 0.024 0.000 1.142 127 V CB -1.120 30.711 31.823 0.014 0.000 0.754 127 V HN 0.832 nan 8.190 nan 0.000 0.484 128 E N 0.546 120.763 120.200 0.028 0.000 2.076 128 E HA -0.077 4.273 4.350 0.001 0.000 0.190 128 E C 2.289 178.908 176.600 0.032 0.000 0.979 128 E CA 1.366 57.781 56.400 0.025 0.000 0.807 128 E CB -0.532 29.180 29.700 0.020 0.000 0.761 128 E HN 0.579 nan 8.360 nan 0.000 0.454 129 S N 1.278 117.004 115.700 0.043 0.000 2.461 129 S HA 0.084 4.555 4.470 0.001 0.000 0.228 129 S C 2.015 176.669 174.600 0.090 0.000 1.005 129 S CA 0.699 58.934 58.200 0.057 0.000 0.942 129 S CB 0.001 63.243 63.200 0.070 0.000 0.776 129 S HN 0.395 nan 8.310 nan 0.000 0.514 130 A N 2.788 125.664 122.820 0.093 0.000 1.898 130 A HA -0.022 4.299 4.320 0.001 0.000 0.214 130 A C 1.943 179.584 177.584 0.096 0.000 1.183 130 A CA 1.016 53.129 52.037 0.126 0.000 0.622 130 A CB -0.507 18.550 19.000 0.095 0.000 0.824 130 A HN 0.381 nan 8.150 nan 0.000 0.444 131 N N -0.374 118.362 118.700 0.060 0.000 2.244 131 N HA -0.124 4.617 4.740 0.001 0.000 0.183 131 N C 1.833 177.368 175.510 0.041 0.000 1.016 131 N CA 1.003 54.081 53.050 0.045 0.000 0.866 131 N CB -0.395 38.110 38.487 0.029 0.000 0.980 131 N HN 0.509 nan 8.380 nan 0.000 0.430 132 R N 1.424 121.946 120.500 0.036 0.000 2.075 132 R HA 0.016 4.356 4.340 0.001 0.000 0.226 132 R C 1.283 177.593 176.300 0.017 0.000 1.114 132 R CA 1.014 57.127 56.100 0.021 0.000 0.972 132 R CB 0.082 30.390 30.300 0.013 0.000 0.869 132 R HN 0.282 nan 8.270 nan 0.000 0.437 133 E N 0.202 120.412 120.200 0.017 0.000 2.216 133 E HA -0.073 4.278 4.350 0.001 0.000 0.192 133 E C 2.060 178.569 176.600 -0.151 0.000 0.988 133 E CA 0.737 57.095 56.400 -0.071 0.000 0.834 133 E CB 0.050 29.691 29.700 -0.099 0.000 0.772 133 E HN 0.345 nan 8.360 nan 0.000 0.479 134 I N 1.177 121.755 120.570 0.014 0.000 2.179 134 I HA -0.259 3.911 4.170 0.001 0.000 0.242 134 I C 2.474 178.692 176.117 0.168 0.000 1.088 134 I CA 0.998 62.385 61.300 0.145 0.000 1.357 134 I CB -0.222 37.861 38.000 0.137 0.000 1.051 134 I HN 0.087 nan 8.210 nan 0.000 0.409 135 A N 0.230 123.106 122.820 0.093 0.000 2.070 135 A HA -0.164 4.157 4.320 0.001 0.000 0.220 135 A C 2.302 179.915 177.584 0.048 0.000 1.159 135 A CA 1.208 53.289 52.037 0.073 0.000 0.656 135 A CB -0.631 18.391 19.000 0.036 0.000 0.800 135 A HN 0.439 nan 8.150 nan 0.000 0.453 136 L N -2.436 118.805 121.223 0.029 0.000 2.072 136 L HA -0.107 4.233 4.340 0.001 0.000 0.205 136 L C 2.206 178.979 176.870 -0.161 0.000 1.079 136 L CA 1.209 56.002 54.840 -0.078 0.000 0.752 136 L CB -0.128 41.873 42.059 -0.096 0.000 0.906 136 L HN 0.652 nan 8.230 nan 0.000 0.436 137 W N -1.787 119.377 121.300 -0.226 0.000 2.762 137 W HA 0.165 4.826 4.660 0.000 0.000 0.265 137 W C 0.400 176.686 176.519 -0.388 0.000 1.263 137 W CA -0.471 56.696 57.345 -0.297 0.000 1.411 137 W CB 0.024 29.298 29.460 -0.310 0.000 1.065 137 W HN -0.171 nan 8.180 nan 0.000 0.609 138 F N 0.670 120.723 119.950 0.172 0.000 2.556 138 F HA 0.438 4.966 4.527 0.001 0.000 0.327 138 F C 0.582 176.411 175.800 0.048 0.000 1.059 138 F CA -1.374 56.690 58.000 0.106 0.000 0.953 138 F CB 1.143 40.207 39.000 0.106 0.000 1.227 138 F HN -0.570 nan 8.300 nan 0.000 0.478 139 K N 1.743 122.294 120.400 0.253 0.000 2.118 139 K HA 0.320 4.640 4.320 0.001 0.000 0.254 139 K C -2.028 174.653 176.600 0.135 0.000 0.961 139 K CA -1.596 54.772 56.287 0.135 0.000 0.876 139 K CB 1.458 34.008 32.500 0.083 0.000 1.077 139 K HN 0.187 nan 8.250 nan 0.000 0.440 140 P HA -0.221 nan 4.420 nan 0.000 0.218 140 P C 0.412 177.735 177.300 0.039 0.000 1.146 140 P CA 1.336 64.466 63.100 0.051 0.000 0.813 140 P CB 0.171 31.890 31.700 0.033 0.000 0.778 141 E N -0.406 119.821 120.200 0.046 0.000 2.489 141 E HA -0.029 4.322 4.350 0.001 0.000 0.193 141 E C 1.074 177.701 176.600 0.046 0.000 1.057 141 E CA 0.316 56.736 56.400 0.035 0.000 0.866 141 E CB -0.506 29.212 29.700 0.029 0.000 0.916 141 E HN 0.308 nan 8.360 nan 0.000 0.500 142 E N 0.867 121.115 120.200 0.080 0.000 2.463 142 E HA 0.195 4.546 4.350 0.001 0.000 0.193 142 E C -0.104 176.498 176.600 0.003 0.000 1.041 142 E CA -0.023 56.446 56.400 0.115 0.000 0.879 142 E CB 0.416 30.306 29.700 0.316 0.000 0.997 142 E HN 0.308 nan 8.360 nan 0.000 0.478 143 L N 1.172 122.371 121.223 -0.041 0.000 2.341 143 L HA 0.457 4.797 4.340 0.001 0.000 0.267 143 L C 0.066 176.890 176.870 -0.076 0.000 1.009 143 L CA -0.969 53.800 54.840 -0.118 0.000 0.819 143 L CB 1.687 43.670 42.059 -0.126 0.000 1.323 143 L HN -0.087 nan 8.230 nan 0.000 0.425 144 L N 0.358 121.526 121.223 -0.091 0.000 2.479 144 L HA 0.409 4.749 4.340 0.001 0.000 0.248 144 L C 0.689 177.534 176.870 -0.042 0.000 1.205 144 L CA 0.048 54.853 54.840 -0.059 0.000 0.817 144 L CB 0.755 42.776 42.059 -0.063 0.000 1.162 144 L HN 0.769 nan 8.230 nan 0.000 0.486 145 T N -2.664 111.873 114.554 -0.028 0.000 3.449 145 T HA -0.022 4.329 4.350 0.001 0.000 0.268 145 T C 0.276 174.968 174.700 -0.013 0.000 0.996 145 T CA -0.286 61.802 62.100 -0.019 0.000 1.125 145 T CB 0.167 69.027 68.868 -0.014 0.000 1.172 145 T HN 0.506 nan 8.240 nan 0.000 0.430 146 E N 2.844 123.039 120.200 -0.009 0.000 1.944 146 E HA 0.309 4.659 4.350 0.001 0.000 0.272 146 E C -1.308 175.293 176.600 0.001 0.000 1.195 146 E CA -0.063 56.336 56.400 -0.003 0.000 0.926 146 E CB 0.071 29.771 29.700 -0.000 0.000 1.051 146 E HN 0.112 nan 8.360 nan 0.000 0.404 147 V N 6.034 125.951 119.914 0.004 0.000 2.334 147 V HA 0.247 4.368 4.120 0.001 0.000 0.281 147 V C -0.268 175.845 176.094 0.031 0.000 1.016 147 V CA -0.699 61.610 62.300 0.014 0.000 0.832 147 V CB 1.361 33.190 31.823 0.010 0.000 0.999 147 V HN 0.504 nan 8.190 nan 0.000 0.439 148 K N 6.062 126.488 120.400 0.043 0.000 2.530 148 K HA 0.425 4.746 4.320 0.001 0.000 0.230 148 K C -2.463 174.188 176.600 0.085 0.000 1.002 148 K CA -1.362 54.960 56.287 0.059 0.000 1.014 148 K CB 1.446 33.971 32.500 0.043 0.000 1.286 148 K HN 0.500 nan 8.250 nan 0.000 0.480 149 P HA -0.069 nan 4.420 nan 0.000 0.270 149 P C -0.311 177.058 177.300 0.115 0.000 1.223 149 P CA -0.434 62.764 63.100 0.164 0.000 0.785 149 P CB 0.539 32.432 31.700 0.321 0.000 0.923 150 N N 2.117 120.854 118.700 0.062 0.000 2.138 150 N HA -0.095 4.646 4.740 0.001 0.000 0.271 150 N C -1.415 174.109 175.510 0.024 0.000 1.272 150 N CA -0.541 52.522 53.050 0.022 0.000 0.819 150 N CB 0.249 38.727 38.487 -0.016 0.000 1.052 150 N HN 0.191 nan 8.380 nan 0.000 0.479 151 P HA -0.011 nan 4.420 nan 0.000 0.236 151 P C 0.184 177.492 177.300 0.014 0.000 1.172 151 P CA 0.886 64.009 63.100 0.038 0.000 0.759 151 P CB 0.226 31.944 31.700 0.031 0.000 0.843 152 N N -1.454 117.232 118.700 -0.024 0.000 2.205 152 N HA 0.154 4.895 4.740 0.001 0.000 0.201 152 N C 1.320 176.768 175.510 -0.103 0.000 1.128 152 N CA 0.092 53.115 53.050 -0.046 0.000 0.867 152 N CB 0.214 38.675 38.487 -0.044 0.000 0.996 152 N HN 0.230 nan 8.380 nan 0.000 0.503 153 L N -0.137 120.974 121.223 -0.187 0.000 2.162 153 L HA 0.034 4.374 4.340 0.001 0.000 0.205 153 L C -0.098 176.481 176.870 -0.485 0.000 1.086 153 L CA 0.958 55.554 54.840 -0.406 0.000 0.778 153 L CB 0.032 41.704 42.059 -0.645 0.000 0.928 153 L HN 0.021 nan 8.230 nan 0.000 0.446 154 Y N -0.424 119.885 120.300 0.015 0.000 2.420 154 Y HA 0.338 4.888 4.550 0.001 0.000 0.334 154 Y C 0.389 176.298 175.900 0.014 0.000 1.094 154 Y CA -1.436 56.675 58.100 0.020 0.000 1.126 154 Y CB 0.954 39.432 38.460 0.029 0.000 1.217 154 Y HN -0.062 nan 8.280 nan 0.000 0.462 155 E N 0.000 120.308 120.200 0.180 0.000 2.725 155 E HA 0.000 4.350 4.350 0.001 0.000 0.291 155 E CA 0.000 56.459 56.400 0.099 0.000 0.976 155 E CB 0.000 29.743 29.700 0.072 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440