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 2imj_1_A DATA FIRST_RESID 5 DATA SEQUENCE AQVRPPLPPF TRESAIEKIR LAEDGWNSRD PERVSLAYTL DTQWRNRAEF DATA SEQUENCE AHNREEAKAF LTRKWAKELD YRLIKELWAF TDNRIAVRYA YEWHDDSGNW DATA SEQUENCE FRSYGNENWE FDEQGLXARR FACINDXPIK AQERKFHWPL GRRPDDHPGL DATA SEQUENCE SELGLEHH 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.007 0.000 1.274 5 A CA 0.000 52.042 52.037 0.008 0.000 0.836 5 A CB 0.000 19.003 19.000 0.005 0.000 0.831 6 Q N -0.337 119.469 119.800 0.010 0.000 2.317 6 Q HA 0.637 4.976 4.340 -0.000 0.000 0.229 6 Q C -0.654 175.351 176.000 0.008 0.000 0.984 6 Q CA -0.389 55.419 55.803 0.007 0.000 0.911 6 Q CB 2.092 30.836 28.738 0.009 0.000 1.217 6 Q HN 0.332 nan 8.270 nan 0.000 0.501 7 V N 1.906 121.822 119.914 0.003 0.000 2.577 7 V HA 0.323 4.443 4.120 -0.000 0.000 0.294 7 V C -0.986 175.106 176.094 -0.004 0.000 1.052 7 V CA -0.668 61.633 62.300 0.001 0.000 0.891 7 V CB 1.601 33.422 31.823 -0.003 0.000 1.017 7 V HN 0.678 nan 8.190 nan 0.000 0.436 8 R N 5.567 126.064 120.500 -0.005 0.000 2.352 8 R HA 0.436 4.776 4.340 -0.000 0.000 0.304 8 R C -2.787 173.498 176.300 -0.025 0.000 1.104 8 R CA -1.550 54.540 56.100 -0.016 0.000 0.991 8 R CB 2.412 32.700 30.300 -0.020 0.000 1.140 8 R HN 0.434 nan 8.270 nan 0.000 0.540 9 P HA 0.226 nan 4.420 nan 0.000 0.276 9 P C -2.517 174.765 177.300 -0.030 0.000 1.244 9 P CA -1.670 61.415 63.100 -0.024 0.000 0.801 9 P CB 0.389 32.077 31.700 -0.020 0.000 1.006 10 P HA 0.187 nan 4.420 nan 0.000 0.269 10 P C -0.473 176.861 177.300 0.057 0.000 1.209 10 P CA 0.355 63.480 63.100 0.042 0.000 0.776 10 P CB 0.313 32.074 31.700 0.103 0.000 0.876 11 L N 4.054 125.253 121.223 -0.041 0.000 2.331 11 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 11 L C -1.985 174.591 176.870 -0.491 0.000 1.022 11 L CA -2.309 52.427 54.840 -0.173 0.000 0.812 11 L CB 1.574 43.565 42.059 -0.114 0.000 1.257 11 L HN 0.255 nan 8.230 nan 0.000 0.435 12 P HA 0.246 nan 4.420 nan 0.000 0.276 12 P C -2.633 174.418 177.300 -0.416 0.000 1.244 12 P CA -1.346 61.159 63.100 -0.992 0.000 0.801 12 P CB -0.009 31.259 31.700 -0.720 0.000 1.006 13 P HA 0.237 nan 4.420 nan 0.000 0.275 13 P C -0.689 176.414 177.300 -0.330 0.000 1.228 13 P CA 0.035 62.961 63.100 -0.290 0.000 0.786 13 P CB 0.337 32.002 31.700 -0.059 0.000 0.927 14 F N 0.378 120.377 119.950 0.083 0.000 2.370 14 F HA 0.398 4.925 4.527 -0.000 0.000 0.324 14 F C 1.672 177.444 175.800 -0.046 0.000 1.116 14 F CA -0.041 57.939 58.000 -0.034 0.000 1.123 14 F CB 0.561 39.491 39.000 -0.116 0.000 1.238 14 F HN 0.294 nan 8.300 nan 0.000 0.536 15 T N -2.284 112.253 114.554 -0.028 0.000 2.938 15 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 15 T C 1.045 175.351 174.700 -0.656 0.000 1.028 15 T CA -0.910 61.116 62.100 -0.124 0.000 1.005 15 T CB 1.707 70.559 68.868 -0.026 0.000 1.157 15 T HN 0.659 nan 8.240 nan 0.000 0.550 16 R N 0.245 120.454 120.500 -0.485 0.000 2.083 16 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 16 R C 2.237 178.336 176.300 -0.336 0.000 1.137 16 R CA 2.045 57.836 56.100 -0.515 0.000 0.951 16 R CB -0.391 29.896 30.300 -0.023 0.000 0.851 16 R HN 0.920 nan 8.270 nan 0.000 0.434 17 E N 0.085 120.174 120.200 -0.184 0.000 2.038 17 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 17 E C 1.819 178.339 176.600 -0.134 0.000 1.000 17 E CA 1.934 58.261 56.400 -0.122 0.000 0.803 17 E CB -0.073 29.587 29.700 -0.068 0.000 0.750 17 E HN 0.485 nan 8.360 nan 0.000 0.448 18 S N 0.113 115.738 115.700 -0.124 0.000 2.428 18 S HA -0.002 4.468 4.470 -0.000 0.000 0.230 18 S C 2.122 176.622 174.600 -0.168 0.000 1.014 18 S CA 0.790 58.949 58.200 -0.068 0.000 0.957 18 S CB -0.048 63.185 63.200 0.055 0.000 0.784 18 S HN 0.389 nan 8.310 nan 0.000 0.499 19 A N 2.163 124.785 122.820 -0.331 0.000 1.898 19 A HA 0.147 4.466 4.320 -0.000 0.000 0.216 19 A C 2.204 179.608 177.584 -0.299 0.000 1.181 19 A CA 1.333 53.072 52.037 -0.497 0.000 0.620 19 A CB -0.809 17.807 19.000 -0.640 0.000 0.819 19 A HN 0.567 nan 8.150 nan 0.000 0.442 20 I N -0.555 119.883 120.570 -0.220 0.000 2.286 20 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 20 I C 2.568 178.629 176.117 -0.092 0.000 1.115 20 I CA 1.789 63.014 61.300 -0.125 0.000 1.392 20 I CB -0.282 37.659 38.000 -0.097 0.000 1.065 20 I HN 0.563 nan 8.210 nan 0.000 0.418 21 E N 1.342 121.481 120.200 -0.102 0.000 2.047 21 E HA -0.299 4.051 4.350 -0.000 0.000 0.191 21 E C 2.144 178.702 176.600 -0.069 0.000 0.987 21 E CA 1.312 57.670 56.400 -0.071 0.000 0.799 21 E CB 0.096 29.759 29.700 -0.062 0.000 0.752 21 E HN 0.126 nan 8.360 nan 0.000 0.449 22 K N 0.855 121.180 120.400 -0.124 0.000 2.063 22 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 22 K C 1.925 178.541 176.600 0.026 0.000 1.048 22 K CA 1.541 57.743 56.287 -0.140 0.000 0.928 22 K CB -0.338 31.917 32.500 -0.409 0.000 0.713 22 K HN 0.233 nan 8.250 nan 0.000 0.442 23 I N 0.035 120.656 120.570 0.085 0.000 2.252 23 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 23 I C 2.534 178.733 176.117 0.136 0.000 1.102 23 I CA 0.837 62.271 61.300 0.224 0.000 1.385 23 I CB -0.217 37.819 38.000 0.061 0.000 1.064 23 I HN 0.127 nan 8.210 nan 0.000 0.414 24 R N 0.990 121.516 120.500 0.043 0.000 2.081 24 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 24 R C 2.227 178.545 176.300 0.031 0.000 1.131 24 R CA 1.406 57.517 56.100 0.018 0.000 0.960 24 R CB -0.692 29.597 30.300 -0.018 0.000 0.856 24 R HN 0.377 nan 8.270 nan 0.000 0.436 25 L N -0.159 121.080 121.223 0.026 0.000 2.083 25 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 25 L C 2.585 179.499 176.870 0.073 0.000 1.083 25 L CA 1.329 56.185 54.840 0.026 0.000 0.752 25 L CB -0.568 41.488 42.059 -0.005 0.000 0.899 25 L HN 0.152 nan 8.230 nan 0.000 0.433 26 A N -0.231 122.650 122.820 0.102 0.000 1.873 26 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 26 A C 2.276 180.035 177.584 0.292 0.000 1.186 26 A CA 1.765 53.908 52.037 0.177 0.000 0.616 26 A CB -0.528 18.527 19.000 0.091 0.000 0.823 26 A HN 0.460 nan 8.150 nan 0.000 0.442 27 E N -0.111 120.205 120.200 0.194 0.000 2.058 27 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 27 E C 1.293 178.012 176.600 0.199 0.000 0.997 27 E CA 1.576 58.079 56.400 0.172 0.000 0.801 27 E CB -0.197 29.548 29.700 0.075 0.000 0.746 27 E HN 0.537 nan 8.360 nan 0.000 0.450 28 D N -0.289 120.184 120.400 0.121 0.000 2.123 28 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 28 D C 1.803 178.178 176.300 0.124 0.000 0.992 28 D CA 1.329 55.380 54.000 0.085 0.000 0.833 28 D CB -0.762 40.058 40.800 0.032 0.000 0.954 28 D HN 0.385 nan 8.370 nan 0.000 0.455 29 G N -0.023 108.878 108.800 0.168 0.000 2.433 29 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 29 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 29 G C 1.304 176.298 174.900 0.157 0.000 1.186 29 G CA 0.507 45.691 45.100 0.139 0.000 0.779 29 G HN 0.249 nan 8.290 nan 0.000 0.543 30 W N 1.112 122.496 121.300 0.140 0.000 2.402 30 W HA 0.087 4.747 4.660 -0.000 0.000 0.286 30 W C 2.215 178.807 176.519 0.121 0.000 1.221 30 W CA 0.613 58.102 57.345 0.241 0.000 1.257 30 W CB -0.219 29.473 29.460 0.387 0.000 1.120 30 W HN 0.122 nan 8.180 nan 0.000 0.551 31 N N -0.105 118.808 118.700 0.355 0.000 2.550 31 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 31 N C 1.699 177.228 175.510 0.031 0.000 1.110 31 N CA 1.410 54.623 53.050 0.272 0.000 0.912 31 N CB -0.323 38.336 38.487 0.287 0.000 0.968 31 N HN 0.204 nan 8.380 nan 0.000 0.448 32 S N 0.075 115.712 115.700 -0.106 0.000 2.496 32 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 32 S C 0.806 175.129 174.600 -0.462 0.000 0.996 32 S CA -0.098 57.984 58.200 -0.197 0.000 0.927 32 S CB 0.189 63.301 63.200 -0.146 0.000 0.774 32 S HN 0.183 nan 8.310 nan 0.000 0.524 33 R N 0.999 120.934 120.500 -0.940 0.000 3.627 33 R HA -0.138 4.202 4.340 -0.000 0.000 0.281 33 R C -1.062 174.622 176.300 -1.026 0.000 1.140 33 R CA 0.999 55.952 56.100 -1.910 0.000 0.761 33 R CB -2.188 27.269 30.300 -1.405 0.000 1.181 33 R HN 0.530 nan 8.270 nan 0.000 0.472 34 D N -0.650 119.381 120.400 -0.615 0.000 2.460 34 D HA 0.239 4.879 4.640 -0.000 0.000 0.232 34 D C -1.629 174.616 176.300 -0.091 0.000 1.079 34 D CA -2.711 51.142 54.000 -0.245 0.000 0.864 34 D CB 1.364 42.056 40.800 -0.181 0.000 1.048 34 D HN -0.163 nan 8.370 nan 0.000 0.523 35 P HA -0.202 nan 4.420 nan 0.000 0.216 35 P C 1.089 178.370 177.300 -0.033 0.000 1.157 35 P CA 1.226 64.347 63.100 0.035 0.000 0.880 35 P CB 0.448 32.148 31.700 -0.001 0.000 0.791 36 E N -0.031 120.145 120.200 -0.040 0.000 2.031 36 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 36 E C 2.229 178.812 176.600 -0.028 0.000 0.994 36 E CA 1.481 57.858 56.400 -0.037 0.000 0.800 36 E CB -0.750 28.928 29.700 -0.037 0.000 0.752 36 E HN -0.032 nan 8.360 nan 0.000 0.447 37 R N -0.153 120.323 120.500 -0.040 0.000 2.083 37 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 37 R C 2.233 178.523 176.300 -0.017 0.000 1.137 37 R CA 1.903 57.983 56.100 -0.034 0.000 0.951 37 R CB -0.494 29.774 30.300 -0.054 0.000 0.851 37 R HN 0.205 nan 8.270 nan 0.000 0.434 38 V N 1.282 121.171 119.914 -0.040 0.000 2.343 38 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 38 V C 2.497 178.680 176.094 0.148 0.000 1.051 38 V CA 2.049 64.333 62.300 -0.028 0.000 1.036 38 V CB -0.530 31.144 31.823 -0.249 0.000 0.654 38 V HN 0.654 nan 8.190 nan 0.000 0.451 39 S N 0.318 116.071 115.700 0.088 0.000 2.419 39 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 39 S C 1.848 176.576 174.600 0.212 0.000 1.019 39 S CA 1.462 59.753 58.200 0.153 0.000 0.982 39 S CB -0.736 62.459 63.200 -0.010 0.000 0.789 39 S HN 0.565 nan 8.310 nan 0.000 0.490 40 L N 0.799 122.085 121.223 0.105 0.000 2.456 40 L HA 0.102 4.442 4.340 -0.000 0.000 0.224 40 L C 2.776 179.665 176.870 0.032 0.000 1.148 40 L CA 0.780 55.655 54.840 0.059 0.000 0.825 40 L CB -0.626 41.445 42.059 0.020 0.000 0.937 40 L HN 0.491 nan 8.230 nan 0.000 0.450 41 A N -1.271 121.547 122.820 -0.002 0.000 2.208 41 A HA 0.055 4.375 4.320 -0.000 0.000 0.209 41 A C 0.231 177.531 177.584 -0.473 0.000 1.161 41 A CA 0.287 52.179 52.037 -0.241 0.000 0.782 41 A CB -0.233 18.553 19.000 -0.357 0.000 0.816 41 A HN 0.272 nan 8.150 nan 0.000 0.477 42 Y N -0.100 120.254 120.300 0.089 0.000 2.487 42 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 42 Y C 1.164 177.104 175.900 0.066 0.000 1.076 42 Y CA -0.571 57.594 58.100 0.108 0.000 1.115 42 Y CB 0.968 39.557 38.460 0.215 0.000 1.235 42 Y HN 0.116 nan 8.280 nan 0.000 0.468 43 T N -0.965 113.700 114.554 0.184 0.000 2.855 43 T HA 0.089 4.439 4.350 -0.000 0.000 0.314 43 T C 1.166 175.923 174.700 0.094 0.000 1.077 43 T CA -0.440 61.727 62.100 0.112 0.000 1.095 43 T CB 0.486 69.411 68.868 0.096 0.000 0.987 43 T HN 0.698 nan 8.240 nan 0.000 0.546 44 L N 0.771 122.028 121.223 0.056 0.000 2.127 44 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 44 L C 1.640 178.521 176.870 0.018 0.000 1.089 44 L CA 1.523 56.380 54.840 0.029 0.000 0.757 44 L CB -0.477 41.594 42.059 0.020 0.000 0.899 44 L HN 0.829 nan 8.230 nan 0.000 0.434 45 D N -2.094 118.327 120.400 0.035 0.000 2.755 45 D HA 0.016 4.656 4.640 -0.000 0.000 0.257 45 D C 0.580 176.911 176.300 0.052 0.000 1.291 45 D CA -0.262 53.759 54.000 0.035 0.000 0.836 45 D CB -0.375 40.449 40.800 0.040 0.000 1.059 45 D HN -0.177 nan 8.370 nan 0.000 0.486 46 T N 0.772 115.360 114.554 0.056 0.000 2.946 46 T HA 0.012 4.362 4.350 -0.000 0.000 0.311 46 T C -0.150 174.593 174.700 0.072 0.000 1.063 46 T CA 0.183 62.352 62.100 0.115 0.000 1.139 46 T CB 0.444 69.451 68.868 0.232 0.000 0.994 46 T HN 0.051 nan 8.240 nan 0.000 0.547 47 Q N 3.435 123.316 119.800 0.135 0.000 2.333 47 Q HA 0.353 4.693 4.340 -0.000 0.000 0.268 47 Q C -1.188 174.884 176.000 0.121 0.000 1.007 47 Q CA -0.362 55.487 55.803 0.077 0.000 0.810 47 Q CB 1.477 30.254 28.738 0.065 0.000 1.264 47 Q HN 0.641 nan 8.270 nan 0.000 0.452 48 W N 1.521 122.623 121.300 -0.330 0.000 2.864 48 W HA 0.542 5.202 4.660 -0.000 0.000 0.343 48 W C 0.007 176.284 176.519 -0.403 0.000 1.109 48 W CA -0.793 56.303 57.345 -0.415 0.000 1.192 48 W CB 1.492 30.691 29.460 -0.435 0.000 1.426 48 W HN 0.372 nan 8.180 nan 0.000 0.529 49 R N 3.264 123.634 120.500 -0.216 0.000 2.500 49 R HA 0.286 4.626 4.340 -0.000 0.000 0.299 49 R C -1.116 174.996 176.300 -0.315 0.000 1.038 49 R CA -0.319 55.517 56.100 -0.440 0.000 0.903 49 R CB 0.960 31.020 30.300 -0.401 0.000 1.177 49 R HN 0.560 nan 8.270 nan 0.000 0.455 50 N N 4.820 123.304 118.700 -0.360 0.000 2.479 50 N HA 0.283 5.023 4.740 -0.000 0.000 0.261 50 N C -0.367 175.023 175.510 -0.200 0.000 0.979 50 N CA -0.012 52.871 53.050 -0.278 0.000 0.930 50 N CB 0.869 39.061 38.487 -0.492 0.000 1.172 50 N HN 0.849 nan 8.380 nan 0.000 0.499 51 R N 1.424 121.859 120.500 -0.108 0.000 3.934 51 R HA -0.270 4.070 4.340 -0.000 0.000 0.384 51 R C 0.328 176.554 176.300 -0.123 0.000 0.241 51 R CA 1.948 58.011 56.100 -0.062 0.000 1.241 51 R CB -1.508 28.794 30.300 0.003 0.000 0.999 51 R HN 0.593 nan 8.270 nan 0.000 0.562 52 A N 1.587 124.361 122.820 -0.076 0.000 2.460 52 A HA 0.197 4.517 4.320 -0.000 0.000 0.258 52 A C 0.159 177.704 177.584 -0.066 0.000 1.300 52 A CA 0.006 52.009 52.037 -0.056 0.000 0.913 52 A CB -0.046 18.976 19.000 0.037 0.000 1.031 52 A HN 0.353 nan 8.150 nan 0.000 0.512 53 E N -0.467 119.621 120.200 -0.186 0.000 2.195 53 E HA 0.606 4.956 4.350 -0.000 0.000 0.271 53 E C -1.550 174.838 176.600 -0.353 0.000 0.923 53 E CA -0.587 55.745 56.400 -0.112 0.000 0.790 53 E CB 0.953 30.629 29.700 -0.040 0.000 1.155 53 E HN 0.232 nan 8.360 nan 0.000 0.402 54 F N 1.319 121.221 119.950 -0.081 0.000 2.522 54 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 54 F C 0.126 175.734 175.800 -0.320 0.000 1.077 54 F CA -0.655 57.234 58.000 -0.185 0.000 0.944 54 F CB 2.180 41.096 39.000 -0.141 0.000 1.175 54 F HN 0.452 nan 8.300 nan 0.000 0.468 55 A N 0.845 123.468 122.820 -0.329 0.000 2.449 55 A HA 0.671 4.991 4.320 -0.000 0.000 0.302 55 A C -1.142 176.086 177.584 -0.593 0.000 1.048 55 A CA -0.534 51.242 52.037 -0.435 0.000 0.708 55 A CB 0.655 19.303 19.000 -0.586 0.000 1.274 55 A HN 0.958 nan 8.150 nan 0.000 0.410 56 H N 0.541 119.551 119.070 -0.100 0.000 2.784 56 H HA 0.249 4.804 4.556 -0.000 0.000 0.273 56 H C -0.106 175.171 175.328 -0.086 0.000 1.112 56 H CA 0.467 56.481 56.048 -0.058 0.000 1.162 56 H CB 0.409 30.158 29.762 -0.023 0.000 1.586 56 H HN 0.804 nan 8.280 nan 0.000 0.548 57 N N -1.756 116.884 118.700 -0.100 0.000 3.116 57 N HA 0.077 4.817 4.740 -0.000 0.000 0.244 57 N C 0.266 175.647 175.510 -0.215 0.000 1.485 57 N CA -1.018 51.972 53.050 -0.100 0.000 0.884 57 N CB 1.179 39.639 38.487 -0.044 0.000 1.415 57 N HN -0.107 nan 8.380 nan 0.000 0.524 58 R N -0.125 120.287 120.500 -0.146 0.000 2.096 58 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 58 R C 1.344 177.519 176.300 -0.209 0.000 1.127 58 R CA 1.894 57.891 56.100 -0.172 0.000 0.968 58 R CB -0.128 30.140 30.300 -0.053 0.000 0.861 58 R HN 0.822 nan 8.270 nan 0.000 0.440 59 E N 0.422 120.533 120.200 -0.149 0.000 2.077 59 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 59 E C 1.528 178.023 176.600 -0.175 0.000 0.989 59 E CA 1.490 57.810 56.400 -0.133 0.000 0.800 59 E CB 0.077 29.725 29.700 -0.087 0.000 0.746 59 E HN 0.477 nan 8.360 nan 0.000 0.452 60 E N 0.075 120.154 120.200 -0.201 0.000 2.106 60 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 60 E C 2.052 178.445 176.600 -0.345 0.000 0.984 60 E CA 0.726 56.998 56.400 -0.213 0.000 0.806 60 E CB -0.091 29.503 29.700 -0.178 0.000 0.750 60 E HN 0.344 nan 8.360 nan 0.000 0.458 61 A N 2.019 124.486 122.820 -0.588 0.000 1.877 61 A HA -0.230 4.089 4.320 -0.000 0.000 0.216 61 A C 2.098 179.368 177.584 -0.523 0.000 1.186 61 A CA 1.641 53.089 52.037 -0.982 0.000 0.620 61 A CB -0.388 17.665 19.000 -1.579 0.000 0.822 61 A HN 0.068 nan 8.150 nan 0.000 0.443 62 K N -0.318 119.869 120.400 -0.356 0.000 2.097 62 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 62 K C 2.113 178.602 176.600 -0.184 0.000 1.049 62 K CA 1.208 57.362 56.287 -0.222 0.000 0.933 62 K CB -0.316 32.092 32.500 -0.154 0.000 0.717 62 K HN 0.371 nan 8.250 nan 0.000 0.442 63 A N 0.775 123.497 122.820 -0.165 0.000 1.933 63 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 63 A C 1.963 179.460 177.584 -0.146 0.000 1.175 63 A CA 1.334 53.293 52.037 -0.131 0.000 0.628 63 A CB -0.780 18.161 19.000 -0.098 0.000 0.814 63 A HN 0.558 nan 8.150 nan 0.000 0.444 64 F N 0.739 120.525 119.950 -0.274 0.000 2.134 64 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 64 F C 1.780 177.385 175.800 -0.325 0.000 1.097 64 F CA 1.778 59.618 58.000 -0.267 0.000 1.264 64 F CB -0.324 38.510 39.000 -0.278 0.000 1.001 64 F HN 0.133 nan 8.300 nan 0.000 0.479 65 L N -0.242 120.670 121.223 -0.518 0.000 2.131 65 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 65 L C 2.350 178.873 176.870 -0.579 0.000 1.092 65 L CA 1.669 56.049 54.840 -0.768 0.000 0.759 65 L CB -1.208 40.573 42.059 -0.464 0.000 0.903 65 L HN 0.174 nan 8.230 nan 0.000 0.435 66 T N -0.725 113.632 114.554 -0.328 0.000 2.746 66 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 66 T C 2.063 176.612 174.700 -0.252 0.000 1.039 66 T CA 1.155 63.139 62.100 -0.194 0.000 1.142 66 T CB -0.123 68.664 68.868 -0.135 0.000 0.866 66 T HN 0.286 nan 8.240 nan 0.000 0.444 67 R N 0.819 121.112 120.500 -0.345 0.000 2.075 67 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 67 R C 2.580 178.609 176.300 -0.452 0.000 1.126 67 R CA 1.114 57.017 56.100 -0.328 0.000 0.963 67 R CB -0.203 29.918 30.300 -0.299 0.000 0.858 67 R HN 0.342 nan 8.270 nan 0.000 0.435 68 K N 0.277 120.210 120.400 -0.778 0.000 2.001 68 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 68 K C 1.314 177.476 176.600 -0.730 0.000 1.050 68 K CA 1.499 57.208 56.287 -0.963 0.000 0.934 68 K CB -0.032 31.538 32.500 -1.549 0.000 0.718 68 K HN 0.240 nan 8.250 nan 0.000 0.443 69 W N -0.034 121.014 121.300 -0.421 0.000 3.180 69 W HA 0.186 4.846 4.660 -0.000 0.000 0.254 69 W C 1.582 177.967 176.519 -0.224 0.000 1.318 69 W CA 0.335 57.479 57.345 -0.336 0.000 1.608 69 W CB -0.169 29.088 29.460 -0.337 0.000 1.124 69 W HN 0.287 nan 8.180 nan 0.000 0.694 70 A N -0.184 122.597 122.820 -0.064 0.000 2.147 70 A HA -0.018 4.301 4.320 -0.000 0.000 0.211 70 A C 1.986 179.538 177.584 -0.053 0.000 1.160 70 A CA 1.164 53.173 52.037 -0.047 0.000 0.781 70 A CB 0.008 18.965 19.000 -0.072 0.000 0.842 70 A HN 0.049 nan 8.150 nan 0.000 0.475 71 K N 0.657 120.992 120.400 -0.108 0.000 2.240 71 K HA 0.123 4.443 4.320 -0.000 0.000 0.202 71 K C 0.107 176.679 176.600 -0.046 0.000 1.053 71 K CA 0.648 56.885 56.287 -0.084 0.000 0.973 71 K CB 0.135 32.541 32.500 -0.157 0.000 0.924 71 K HN 0.368 nan 8.250 nan 0.000 0.477 72 E N 2.112 122.210 120.200 -0.170 0.000 1.941 72 E HA 0.154 4.504 4.350 -0.000 0.000 0.275 72 E C -0.742 175.940 176.600 0.136 0.000 1.113 72 E CA -0.210 56.130 56.400 -0.099 0.000 0.878 72 E CB 0.531 29.943 29.700 -0.480 0.000 1.070 72 E HN 0.222 nan 8.360 nan 0.000 0.399 73 L N 2.756 124.009 121.223 0.050 0.000 2.395 73 L HA 0.152 4.492 4.340 -0.000 0.000 0.269 73 L C 0.550 177.327 176.870 -0.154 0.000 1.133 73 L CA -0.452 54.290 54.840 -0.163 0.000 0.812 73 L CB 0.473 42.246 42.059 -0.477 0.000 1.125 73 L HN 0.505 nan 8.230 nan 0.000 0.452 74 D N 0.912 121.334 120.400 0.036 0.000 2.708 74 D HA -0.276 4.364 4.640 -0.000 0.000 0.236 74 D C -0.447 176.030 176.300 0.295 0.000 1.146 74 D CA 0.819 54.925 54.000 0.177 0.000 0.662 74 D CB -0.827 40.146 40.800 0.289 0.000 1.059 74 D HN 0.463 nan 8.370 nan 0.000 0.428 75 Y N 1.155 121.563 120.300 0.179 0.000 2.544 75 Y HA 0.197 4.747 4.550 -0.000 0.000 0.330 75 Y C 0.498 176.523 175.900 0.208 0.000 1.136 75 Y CA 0.257 58.526 58.100 0.280 0.000 1.417 75 Y CB 0.547 39.185 38.460 0.298 0.000 1.229 75 Y HN -0.056 nan 8.280 nan 0.000 0.532 76 R N 6.630 127.087 120.500 -0.071 0.000 2.532 76 R HA 0.531 4.871 4.340 -0.000 0.000 0.297 76 R C -1.923 174.340 176.300 -0.061 0.000 0.984 76 R CA -1.153 54.874 56.100 -0.120 0.000 0.884 76 R CB 1.958 31.993 30.300 -0.443 0.000 1.182 76 R HN 0.701 nan 8.270 nan 0.000 0.442 77 L N 3.737 125.003 121.223 0.072 0.000 2.354 77 L HA 0.679 5.019 4.340 -0.000 0.000 0.269 77 L C -1.395 175.526 176.870 0.084 0.000 1.005 77 L CA -0.477 54.421 54.840 0.096 0.000 0.819 77 L CB 1.896 44.019 42.059 0.107 0.000 1.311 77 L HN 0.594 nan 8.230 nan 0.000 0.423 78 I N 3.779 124.374 120.570 0.042 0.000 2.512 78 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 78 I C -0.760 175.418 176.117 0.101 0.000 1.069 78 I CA -0.708 60.572 61.300 -0.034 0.000 1.056 78 I CB 1.870 39.770 38.000 -0.167 0.000 1.229 78 I HN 0.583 nan 8.210 nan 0.000 0.429 79 K N 4.860 125.297 120.400 0.062 0.000 2.221 79 K HA 0.699 5.019 4.320 -0.000 0.000 0.243 79 K C -0.892 175.742 176.600 0.056 0.000 0.968 79 K CA -0.824 55.510 56.287 0.078 0.000 0.846 79 K CB 2.766 35.281 32.500 0.025 0.000 1.141 79 K HN 0.524 nan 8.250 nan 0.000 0.434 80 E N 1.806 122.041 120.200 0.059 0.000 2.352 80 E HA 0.165 4.515 4.350 -0.000 0.000 0.280 80 E C -1.675 174.956 176.600 0.051 0.000 0.930 80 E CA -0.841 55.593 56.400 0.056 0.000 0.765 80 E CB 1.604 31.363 29.700 0.098 0.000 1.219 80 E HN 0.362 nan 8.360 nan 0.000 0.434 81 L N 4.614 125.858 121.223 0.035 0.000 2.456 81 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 81 L C 0.115 177.084 176.870 0.165 0.000 1.189 81 L CA 0.635 55.501 54.840 0.043 0.000 0.846 81 L CB 0.541 42.604 42.059 0.006 0.000 1.111 81 L HN 0.768 nan 8.230 nan 0.000 0.475 82 W N 5.038 126.321 121.300 -0.029 0.000 3.227 82 W HA 0.533 5.193 4.660 -0.000 0.000 0.246 82 W C -0.311 176.225 176.519 0.028 0.000 1.007 82 W CA 0.502 57.841 57.345 -0.009 0.000 1.925 82 W CB 0.476 29.916 29.460 -0.033 0.000 1.062 82 W HN 0.701 nan 8.180 nan 0.000 0.649 83 A N 0.429 123.317 122.820 0.114 0.000 2.610 83 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 83 A C -1.816 175.891 177.584 0.206 0.000 1.086 83 A CA -0.486 51.572 52.037 0.035 0.000 0.677 83 A CB 0.841 19.818 19.000 -0.039 0.000 1.278 83 A HN 0.436 nan 8.150 nan 0.000 0.414 84 F N -1.552 118.413 119.950 0.024 0.000 2.654 84 F HA 0.873 5.400 4.527 -0.000 0.000 0.308 84 F C -0.768 175.096 175.800 0.106 0.000 1.108 84 F CA -0.610 57.441 58.000 0.085 0.000 0.957 84 F CB 1.867 40.919 39.000 0.086 0.000 1.309 84 F HN 0.474 nan 8.300 nan 0.000 0.446 85 T N 2.891 117.555 114.554 0.184 0.000 3.293 85 T HA 0.346 4.696 4.350 -0.000 0.000 0.320 85 T C -0.850 173.991 174.700 0.235 0.000 0.995 85 T CA -0.434 61.712 62.100 0.077 0.000 1.041 85 T CB 1.328 70.203 68.868 0.012 0.000 1.058 85 T HN 0.889 nan 8.240 nan 0.000 0.453 86 D N 2.766 123.306 120.400 0.233 0.000 3.927 86 D HA -0.222 4.418 4.640 -0.000 0.000 0.142 86 D C 1.016 177.466 176.300 0.250 0.000 0.830 86 D CA 1.858 55.971 54.000 0.189 0.000 1.091 86 D CB -0.762 40.112 40.800 0.123 0.000 0.495 86 D HN 0.693 nan 8.370 nan 0.000 0.489 87 N N 2.002 120.839 118.700 0.230 0.000 2.314 87 N HA 0.015 4.755 4.740 -0.000 0.000 0.200 87 N C -0.015 175.865 175.510 0.617 0.000 1.135 87 N CA 0.324 53.567 53.050 0.322 0.000 0.835 87 N CB 0.230 38.842 38.487 0.209 0.000 0.989 87 N HN 0.315 nan 8.380 nan 0.000 0.478 88 R N 0.236 121.056 120.500 0.534 0.000 2.589 88 R HA 0.618 4.958 4.340 -0.000 0.000 0.293 88 R C -0.530 176.060 176.300 0.484 0.000 0.963 88 R CA -0.595 55.793 56.100 0.479 0.000 0.905 88 R CB 2.007 32.486 30.300 0.298 0.000 1.144 88 R HN 0.060 nan 8.270 nan 0.000 0.459 89 I N 1.100 121.918 120.570 0.414 0.000 2.647 89 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 89 I C -0.613 175.523 176.117 0.032 0.000 1.078 89 I CA -0.995 60.447 61.300 0.236 0.000 1.048 89 I CB 2.307 40.416 38.000 0.181 0.000 1.239 89 I HN 0.605 nan 8.210 nan 0.000 0.421 90 A N 6.003 128.828 122.820 0.009 0.000 2.287 90 A HA 0.802 5.122 4.320 -0.000 0.000 0.317 90 A C -0.833 176.686 177.584 -0.108 0.000 1.220 90 A CA -0.473 51.543 52.037 -0.035 0.000 0.835 90 A CB 1.016 20.101 19.000 0.141 0.000 1.180 90 A HN 0.420 nan 8.150 nan 0.000 0.500 91 V N 3.133 122.861 119.914 -0.310 0.000 2.680 91 V HA 0.542 4.662 4.120 -0.000 0.000 0.309 91 V C 0.142 176.196 176.094 -0.067 0.000 1.052 91 V CA -0.729 61.400 62.300 -0.286 0.000 0.908 91 V CB 1.839 33.219 31.823 -0.738 0.000 1.001 91 V HN 0.974 nan 8.190 nan 0.000 0.431 92 R N 2.600 123.123 120.500 0.039 0.000 2.604 92 R HA 0.777 5.117 4.340 -0.000 0.000 0.287 92 R C -1.403 175.029 176.300 0.220 0.000 0.970 92 R CA -0.569 55.569 56.100 0.062 0.000 0.946 92 R CB 2.043 32.355 30.300 0.019 0.000 1.127 92 R HN 0.835 nan 8.270 nan 0.000 0.473 93 Y N -1.768 118.537 120.300 0.008 0.000 2.713 93 Y HA 0.779 5.329 4.550 -0.000 0.000 0.335 93 Y C -1.929 174.027 175.900 0.093 0.000 1.222 93 Y CA -1.390 56.745 58.100 0.057 0.000 1.061 93 Y CB 1.188 39.678 38.460 0.050 0.000 1.314 93 Y HN 0.669 nan 8.280 nan 0.000 0.453 94 A N 1.389 124.402 122.820 0.321 0.000 2.547 94 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 94 A C -2.291 175.568 177.584 0.458 0.000 1.056 94 A CA -0.685 51.444 52.037 0.154 0.000 0.688 94 A CB 1.112 20.131 19.000 0.032 0.000 1.282 94 A HN 1.481 nan 8.150 nan 0.000 0.400 95 Y N -0.594 119.854 120.300 0.246 0.000 2.457 95 Y HA 0.797 5.347 4.550 -0.000 0.000 0.343 95 Y C -0.588 175.493 175.900 0.302 0.000 0.994 95 Y CA -0.889 57.368 58.100 0.263 0.000 1.031 95 Y CB 1.236 39.681 38.460 -0.024 0.000 1.246 95 Y HN 0.631 nan 8.280 nan 0.000 0.449 96 E N 4.523 125.005 120.200 0.470 0.000 2.202 96 E HA 0.481 4.831 4.350 -0.000 0.000 0.272 96 E C -1.092 175.921 176.600 0.688 0.000 0.951 96 E CA -0.783 55.837 56.400 0.367 0.000 0.813 96 E CB 1.979 31.673 29.700 -0.011 0.000 1.151 96 E HN 0.797 nan 8.360 nan 0.000 0.398 97 W N 0.769 122.327 121.300 0.430 0.000 2.881 97 W HA 0.347 5.007 4.660 -0.000 0.000 0.380 97 W C -1.711 174.827 176.519 0.031 0.000 1.170 97 W CA -0.709 56.789 57.345 0.254 0.000 1.171 97 W CB 0.199 29.857 29.460 0.331 0.000 1.464 97 W HN 0.746 nan 8.180 nan 0.000 0.574 98 H N -0.849 118.062 119.070 -0.264 0.000 2.961 98 H HA 0.606 5.162 4.556 -0.000 0.000 0.371 98 H C -0.745 174.554 175.328 -0.047 0.000 1.190 98 H CA -0.600 55.060 56.048 -0.646 0.000 1.138 98 H CB 1.889 30.706 29.762 -1.575 0.000 1.816 98 H HN 0.277 nan 8.280 nan 0.000 0.551 99 D N -0.043 120.409 120.400 0.087 0.000 2.506 99 D HA 0.093 4.733 4.640 -0.000 0.000 0.272 99 D C 0.211 176.630 176.300 0.198 0.000 1.214 99 D CA -0.674 53.470 54.000 0.239 0.000 1.067 99 D CB 0.400 41.390 40.800 0.317 0.000 1.117 99 D HN 0.719 nan 8.370 nan 0.000 0.578 100 D N -1.825 118.667 120.400 0.153 0.000 2.344 100 D HA 0.047 4.687 4.640 -0.000 0.000 0.242 100 D C 0.226 176.578 176.300 0.087 0.000 1.159 100 D CA -0.183 53.892 54.000 0.124 0.000 0.859 100 D CB -0.231 40.623 40.800 0.090 0.000 0.925 100 D HN 0.144 nan 8.370 nan 0.000 0.510 101 S N -1.068 114.681 115.700 0.081 0.000 2.603 101 S HA 0.444 4.914 4.470 -0.000 0.000 0.232 101 S C 1.555 176.160 174.600 0.010 0.000 1.016 101 S CA -0.147 58.081 58.200 0.047 0.000 0.976 101 S CB 0.922 64.157 63.200 0.058 0.000 0.921 101 S HN 0.565 nan 8.310 nan 0.000 0.516 102 G N 2.293 111.086 108.800 -0.013 0.000 2.157 102 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 102 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 102 G C -0.342 174.475 174.900 -0.138 0.000 0.979 102 G CA -0.398 44.645 45.100 -0.095 0.000 0.650 102 G HN 0.554 nan 8.290 nan 0.000 0.529 103 N N 0.065 118.675 118.700 -0.150 0.000 2.430 103 N HA 0.480 5.220 4.740 -0.000 0.000 0.265 103 N C -0.226 174.971 175.510 -0.520 0.000 1.100 103 N CA -0.363 52.499 53.050 -0.313 0.000 0.961 103 N CB 0.551 38.835 38.487 -0.338 0.000 1.075 103 N HN 0.373 nan 8.380 nan 0.000 0.478 104 W N 2.458 123.444 121.300 -0.523 0.000 2.381 104 W HA 0.494 5.154 4.660 0.000 0.000 0.329 104 W C -0.424 175.582 176.519 -0.854 0.000 1.157 104 W CA -0.200 56.862 57.345 -0.471 0.000 1.240 104 W CB 0.610 29.913 29.460 -0.263 0.000 1.199 104 W HN 0.336 nan 8.180 nan 0.000 0.579 105 F N 0.996 120.745 119.950 -0.334 0.000 2.626 105 F HA 0.486 5.013 4.527 -0.000 0.000 0.311 105 F C -0.232 175.401 175.800 -0.278 0.000 1.088 105 F CA -1.487 56.269 58.000 -0.408 0.000 0.949 105 F CB 1.948 40.488 39.000 -0.766 0.000 1.322 105 F HN 0.081 nan 8.300 nan 0.000 0.461 106 R N 1.164 121.678 120.500 0.023 0.000 2.439 106 R HA 0.661 5.001 4.340 -0.000 0.000 0.310 106 R C -1.500 174.672 176.300 -0.214 0.000 0.955 106 R CA -0.293 55.706 56.100 -0.169 0.000 0.853 106 R CB 1.503 31.605 30.300 -0.331 0.000 1.171 106 R HN 0.723 nan 8.270 nan 0.000 0.449 107 S N 3.581 119.075 115.700 -0.343 0.000 2.462 107 S HA 0.390 4.860 4.470 -0.000 0.000 0.294 107 S C -1.342 172.917 174.600 -0.569 0.000 1.144 107 S CA -0.395 57.551 58.200 -0.423 0.000 1.088 107 S CB 0.678 63.365 63.200 -0.854 0.000 1.009 107 S HN 0.406 nan 8.310 nan 0.000 0.484 108 Y N 1.091 121.247 120.300 -0.240 0.000 2.331 108 Y HA 0.652 5.202 4.550 -0.000 0.000 0.338 108 Y C 0.815 176.464 175.900 -0.419 0.000 0.992 108 Y CA -0.584 57.355 58.100 -0.268 0.000 1.121 108 Y CB 1.563 39.913 38.460 -0.184 0.000 1.184 108 Y HN 0.767 nan 8.280 nan 0.000 0.469 109 G N 1.875 110.289 108.800 -0.643 0.000 2.574 109 G HA2 0.565 4.525 3.960 -0.000 0.000 0.299 109 G HA3 0.565 4.525 3.960 -0.000 0.000 0.299 109 G C -1.537 172.952 174.900 -0.684 0.000 1.298 109 G CA -1.168 43.355 45.100 -0.961 0.000 0.952 109 G HN 0.672 nan 8.290 nan 0.000 0.477 110 N N 0.261 118.782 118.700 -0.297 0.000 2.461 110 N HA 0.348 5.088 4.740 -0.000 0.000 0.284 110 N C -1.159 174.381 175.510 0.050 0.000 1.049 110 N CA -0.589 52.397 53.050 -0.106 0.000 0.889 110 N CB 2.093 40.488 38.487 -0.154 0.000 1.365 110 N HN 0.700 nan 8.380 nan 0.000 0.499 111 E N 1.444 121.703 120.200 0.098 0.000 2.248 111 E HA 0.385 4.735 4.350 -0.000 0.000 0.267 111 E C -1.418 175.076 176.600 -0.177 0.000 0.877 111 E CA -0.850 55.576 56.400 0.044 0.000 0.759 111 E CB 1.818 31.593 29.700 0.123 0.000 1.182 111 E HN 0.390 nan 8.360 nan 0.000 0.418 112 N N 2.860 121.562 118.700 0.003 0.000 2.392 112 N HA 0.314 5.054 4.740 -0.000 0.000 0.283 112 N C -1.383 174.277 175.510 0.250 0.000 1.003 112 N CA -0.774 52.302 53.050 0.043 0.000 0.892 112 N CB 1.072 39.641 38.487 0.137 0.000 1.193 112 N HN 0.389 nan 8.380 nan 0.000 0.487 113 W N 1.017 122.330 121.300 0.021 0.000 2.606 113 W HA 0.464 5.124 4.660 -0.000 0.000 0.332 113 W C 0.068 176.510 176.519 -0.128 0.000 1.052 113 W CA -0.736 56.514 57.345 -0.157 0.000 1.223 113 W CB 0.755 30.072 29.460 -0.238 0.000 1.383 113 W HN 0.416 nan 8.180 nan 0.000 0.524 114 E N 1.918 122.067 120.200 -0.085 0.000 2.241 114 E HA 0.477 4.827 4.350 -0.000 0.000 0.263 114 E C -1.727 174.751 176.600 -0.205 0.000 0.882 114 E CA -0.410 56.001 56.400 0.017 0.000 0.769 114 E CB 1.173 30.944 29.700 0.118 0.000 1.185 114 E HN 0.155 nan 8.360 nan 0.000 0.415 115 F N 2.559 122.653 119.950 0.240 0.000 2.458 115 F HA 0.273 4.800 4.527 -0.000 0.000 0.330 115 F C 0.767 176.632 175.800 0.109 0.000 1.082 115 F CA -0.722 57.383 58.000 0.175 0.000 0.995 115 F CB 0.985 40.148 39.000 0.271 0.000 1.170 115 F HN 0.458 nan 8.300 nan 0.000 0.478 116 D N 0.377 120.930 120.400 0.256 0.000 2.451 116 D HA 0.128 4.768 4.640 -0.000 0.000 0.259 116 D C 0.636 177.007 176.300 0.120 0.000 1.201 116 D CA -0.383 53.707 54.000 0.149 0.000 1.028 116 D CB 0.440 41.304 40.800 0.107 0.000 1.095 116 D HN 0.469 nan 8.370 nan 0.000 0.539 117 E N -1.074 119.165 120.200 0.064 0.000 2.209 117 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 117 E C 1.324 177.932 176.600 0.013 0.000 0.993 117 E CA 1.254 57.667 56.400 0.022 0.000 0.819 117 E CB -0.233 29.475 29.700 0.014 0.000 0.745 117 E HN 0.364 nan 8.360 nan 0.000 0.477 118 Q N -0.948 118.875 119.800 0.037 0.000 2.320 118 Q HA 0.279 4.619 4.340 -0.000 0.000 0.201 118 Q C 0.936 176.959 176.000 0.037 0.000 0.910 118 Q CA 0.618 56.437 55.803 0.027 0.000 0.946 118 Q CB 0.615 29.370 28.738 0.029 0.000 1.062 118 Q HN 0.326 nan 8.270 nan 0.000 0.503 119 G N -0.550 108.291 108.800 0.069 0.000 2.159 119 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 119 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 119 G C 0.048 175.070 174.900 0.204 0.000 0.977 119 G CA 0.207 45.356 45.100 0.082 0.000 0.652 119 G HN 0.315 nan 8.290 nan 0.000 0.531 123 R N -0.178 120.281 120.500 -0.068 0.000 2.621 123 R HA 0.651 4.991 4.340 -0.000 0.000 0.284 123 R C -0.923 175.177 176.300 -0.333 0.000 0.998 123 R CA -0.610 55.374 56.100 -0.193 0.000 0.895 123 R CB 2.375 32.590 30.300 -0.141 0.000 1.195 123 R HN 0.311 nan 8.270 nan 0.000 0.450 124 R N 3.242 123.396 120.500 -0.577 0.000 2.483 124 R HA 0.367 4.707 4.340 -0.000 0.000 0.303 124 R C -1.586 174.303 176.300 -0.685 0.000 0.987 124 R CA -0.452 55.288 56.100 -0.600 0.000 0.881 124 R CB 0.883 30.521 30.300 -1.104 0.000 1.177 124 R HN 0.411 nan 8.270 nan 0.000 0.451 125 F N 3.209 123.106 119.950 -0.088 0.000 2.382 125 F HA 0.564 5.090 4.527 -0.000 0.000 0.361 125 F C 0.071 175.825 175.800 -0.078 0.000 1.109 125 F CA -0.567 57.382 58.000 -0.085 0.000 1.031 125 F CB 2.178 41.159 39.000 -0.032 0.000 1.234 125 F HN 0.537 nan 8.300 nan 0.000 0.445 126 A N 2.568 125.404 122.820 0.027 0.000 2.343 126 A HA 0.776 5.096 4.320 -0.000 0.000 0.316 126 A C -1.184 176.418 177.584 0.029 0.000 1.104 126 A CA -0.555 51.509 52.037 0.044 0.000 0.768 126 A CB 0.800 19.807 19.000 0.013 0.000 1.213 126 A HN 0.787 nan 8.150 nan 0.000 0.456 127 C N 2.508 121.825 119.300 0.029 0.000 2.408 127 C HA 0.771 5.230 4.460 -0.000 0.000 0.321 127 C C -0.270 174.701 174.990 -0.033 0.000 1.245 127 C CA -0.379 58.633 59.018 -0.010 0.000 1.523 127 C CB -0.241 27.479 27.740 -0.032 0.000 2.178 127 C HN 0.707 nan 8.230 nan 0.000 0.488 128 I N 3.198 123.760 120.570 -0.013 0.000 2.619 128 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 128 I C -0.867 175.248 176.117 -0.004 0.000 1.100 128 I CA -0.416 60.867 61.300 -0.028 0.000 1.043 128 I CB 2.009 40.051 38.000 0.069 0.000 1.239 128 I HN 0.651 nan 8.210 nan 0.000 0.420 129 N N 3.647 122.346 118.700 -0.001 0.000 2.240 129 N HA 0.503 5.243 4.740 -0.000 0.000 0.302 129 N C -1.629 173.940 175.510 0.099 0.000 1.106 129 N CA -0.858 52.217 53.050 0.042 0.000 0.778 129 N CB 1.953 40.452 38.487 0.020 0.000 1.431 129 N HN 0.477 nan 8.380 nan 0.000 0.479 133 I N -2.310 118.213 120.570 -0.078 0.000 2.969 133 I HA 0.660 4.830 4.170 -0.000 0.000 0.307 133 I C -0.785 175.305 176.117 -0.045 0.000 1.149 133 I CA -1.166 60.156 61.300 0.038 0.000 1.008 133 I CB 2.614 40.615 38.000 0.001 0.000 1.232 133 I HN 0.052 nan 8.210 nan 0.000 0.435 134 K N 2.060 122.431 120.400 -0.049 0.000 2.118 134 K HA 0.521 4.841 4.320 -0.000 0.000 0.264 134 K C 0.939 177.419 176.600 -0.201 0.000 1.000 134 K CA -0.060 56.173 56.287 -0.089 0.000 0.929 134 K CB 1.707 34.159 32.500 -0.081 0.000 1.021 134 K HN 0.778 nan 8.250 nan 0.000 0.463 135 A N 2.110 124.757 122.820 -0.287 0.000 1.986 135 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 135 A C 1.863 179.197 177.584 -0.416 0.000 1.171 135 A CA 1.438 53.094 52.037 -0.635 0.000 0.640 135 A CB -0.438 18.275 19.000 -0.479 0.000 0.811 135 A HN 0.809 nan 8.150 nan 0.000 0.451 136 Q N 0.060 119.725 119.800 -0.224 0.000 2.437 136 Q HA -0.126 4.214 4.340 -0.000 0.000 0.210 136 Q C 0.879 176.810 176.000 -0.115 0.000 0.972 136 Q CA 1.371 57.088 55.803 -0.143 0.000 0.903 136 Q CB -0.518 28.164 28.738 -0.094 0.000 0.967 136 Q HN 0.824 nan 8.270 nan 0.000 0.486 137 E N 1.046 121.162 120.200 -0.140 0.000 2.478 137 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 137 E C -0.071 176.434 176.600 -0.158 0.000 1.045 137 E CA -0.344 55.998 56.400 -0.096 0.000 0.868 137 E CB 0.245 29.920 29.700 -0.042 0.000 0.885 137 E HN 0.278 nan 8.360 nan 0.000 0.505 138 R N 1.223 121.566 120.500 -0.262 0.000 2.585 138 R HA 0.017 4.357 4.340 -0.000 0.000 0.275 138 R C 0.953 177.102 176.300 -0.252 0.000 1.018 138 R CA 0.625 56.492 56.100 -0.389 0.000 1.072 138 R CB 0.467 30.413 30.300 -0.590 0.000 0.953 138 R HN 0.014 nan 8.270 nan 0.000 0.419 139 K N 1.579 121.734 120.400 -0.410 0.000 2.391 139 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 139 K C -0.462 176.200 176.600 0.103 0.000 1.087 139 K CA 0.207 56.425 56.287 -0.114 0.000 1.012 139 K CB 0.567 33.017 32.500 -0.084 0.000 0.925 139 K HN 0.259 nan 8.250 nan 0.000 0.547 140 F N 1.170 120.903 119.950 -0.361 0.000 2.385 140 F HA 0.297 4.824 4.527 -0.000 0.000 0.360 140 F C 0.982 176.323 175.800 -0.765 0.000 1.122 140 F CA -0.949 56.818 58.000 -0.388 0.000 1.090 140 F CB 0.648 39.326 39.000 -0.538 0.000 1.150 140 F HN 0.032 nan 8.300 nan 0.000 0.472 141 H N 1.045 120.181 119.070 0.110 0.000 3.230 141 H HA 0.025 4.580 4.556 -0.000 0.000 0.259 141 H C -0.139 175.228 175.328 0.065 0.000 1.195 141 H CA -0.455 55.611 56.048 0.031 0.000 1.112 141 H CB 0.193 30.018 29.762 0.106 0.000 1.638 141 H HN 0.673 nan 8.280 nan 0.000 0.624 142 W N 2.719 124.120 121.300 0.168 0.000 2.112 142 W HA 0.438 5.098 4.660 -0.000 0.000 0.349 142 W C -2.710 173.866 176.519 0.095 0.000 1.289 142 W CA -2.344 55.066 57.345 0.108 0.000 1.256 142 W CB -0.656 28.811 29.460 0.011 0.000 1.148 142 W HN -0.194 nan 8.180 nan 0.000 0.590 143 P HA -0.019 nan 4.420 nan 0.000 0.264 143 P C -0.032 177.402 177.300 0.224 0.000 1.193 143 P CA 0.015 63.233 63.100 0.197 0.000 0.763 143 P CB 0.331 32.141 31.700 0.183 0.000 0.810 144 L N 3.051 124.332 121.223 0.097 0.000 2.678 144 L HA 0.129 4.469 4.340 -0.000 0.000 0.285 144 L C 1.396 178.370 176.870 0.173 0.000 1.233 144 L CA 1.169 56.067 54.840 0.096 0.000 0.920 144 L CB -1.111 40.982 42.059 0.058 0.000 1.176 144 L HN 0.778 nan 8.230 nan 0.000 0.495 145 G N 3.185 112.141 108.800 0.261 0.000 2.278 145 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.265 145 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.265 145 G C -0.889 174.171 174.900 0.266 0.000 1.329 145 G CA -0.753 44.466 45.100 0.199 0.000 1.017 145 G HN 0.663 nan 8.290 nan 0.000 0.472 146 R N 0.811 121.370 120.500 0.099 0.000 2.585 146 R HA 0.271 4.611 4.340 -0.000 0.000 0.275 146 R C 0.913 177.042 176.300 -0.286 0.000 1.018 146 R CA -0.001 56.079 56.100 -0.034 0.000 1.072 146 R CB 0.260 30.530 30.300 -0.049 0.000 0.953 146 R HN 0.642 nan 8.270 nan 0.000 0.419 147 R N 5.612 125.747 120.500 -0.609 0.000 2.442 147 R HA 0.140 4.480 4.340 -0.000 0.000 0.291 147 R C -2.156 173.759 176.300 -0.643 0.000 1.069 147 R CA -1.263 54.056 56.100 -1.303 0.000 1.022 147 R CB 0.551 30.020 30.300 -1.384 0.000 0.976 147 R HN 0.434 nan 8.270 nan 0.000 0.443 148 P HA -0.007 nan 4.420 nan 0.000 0.267 148 P C -0.583 176.632 177.300 -0.141 0.000 1.200 148 P CA 0.168 63.156 63.100 -0.187 0.000 0.772 148 P CB 0.652 32.321 31.700 -0.052 0.000 0.855 149 D N 0.660 121.007 120.400 -0.088 0.000 2.218 149 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 149 D C 0.596 176.874 176.300 -0.037 0.000 0.976 149 D CA 1.394 55.354 54.000 -0.066 0.000 0.853 149 D CB -0.357 40.415 40.800 -0.047 0.000 0.939 149 D HN 0.530 nan 8.370 nan 0.000 0.481 150 D N -1.599 118.790 120.400 -0.017 0.000 2.349 150 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 150 D C 0.359 176.660 176.300 0.001 0.000 1.029 150 D CA 0.264 54.261 54.000 -0.005 0.000 0.879 150 D CB -0.201 40.602 40.800 0.005 0.000 0.906 150 D HN 0.334 nan 8.370 nan 0.000 0.528 151 H N 1.638 120.657 119.070 -0.085 0.000 2.646 151 H HA 0.190 4.746 4.556 -0.000 0.000 0.325 151 H C -1.979 173.308 175.328 -0.069 0.000 1.075 151 H CA -1.961 54.042 56.048 -0.074 0.000 1.421 151 H CB 0.728 30.377 29.762 -0.189 0.000 1.461 151 H HN -0.129 nan 8.280 nan 0.000 0.525 152 P HA 0.080 nan 4.420 nan 0.000 0.267 152 P C 0.179 177.543 177.300 0.108 0.000 1.200 152 P CA -0.112 62.962 63.100 -0.043 0.000 0.772 152 P CB 1.002 32.651 31.700 -0.085 0.000 0.855 153 G N 1.053 109.894 108.800 0.067 0.000 2.568 153 G HA2 0.252 4.212 3.960 -0.000 0.000 0.293 153 G HA3 0.252 4.212 3.960 -0.000 0.000 0.293 153 G C 0.792 175.756 174.900 0.107 0.000 1.347 153 G CA -0.672 44.470 45.100 0.069 0.000 1.039 153 G HN 0.387 nan 8.290 nan 0.000 0.523 154 L N -0.109 121.180 121.223 0.110 0.000 2.043 154 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 154 L C 3.151 180.094 176.870 0.122 0.000 1.075 154 L CA 2.167 57.093 54.840 0.143 0.000 0.752 154 L CB -0.575 41.569 42.059 0.143 0.000 0.891 154 L HN 0.463 nan 8.230 nan 0.000 0.432 155 S N -0.989 114.769 115.700 0.097 0.000 2.368 155 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 155 S C 1.760 176.399 174.600 0.065 0.000 1.030 155 S CA 1.278 59.526 58.200 0.080 0.000 0.999 155 S CB -0.248 62.991 63.200 0.065 0.000 0.844 155 S HN 0.529 nan 8.310 nan 0.000 0.459 156 E N 0.652 120.888 120.200 0.061 0.000 2.274 156 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 156 E C 1.719 178.355 176.600 0.060 0.000 0.996 156 E CA 0.503 56.931 56.400 0.047 0.000 0.840 156 E CB -0.128 29.588 29.700 0.027 0.000 0.772 156 E HN 0.436 nan 8.360 nan 0.000 0.491 157 L N -0.059 121.221 121.223 0.094 0.000 2.270 157 L HA 0.088 4.428 4.340 -0.000 0.000 0.210 157 L C 1.215 178.137 176.870 0.087 0.000 1.104 157 L CA 0.388 55.298 54.840 0.116 0.000 0.804 157 L CB -0.469 41.711 42.059 0.202 0.000 0.937 157 L HN 0.166 nan 8.230 nan 0.000 0.450 158 G N 0.600 109.445 108.800 0.074 0.000 2.782 158 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.228 158 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.228 158 G C -0.700 174.210 174.900 0.017 0.000 1.372 158 G CA -0.492 44.633 45.100 0.041 0.000 0.862 158 G HN 0.035 nan 8.290 nan 0.000 0.547 159 L N 0.752 121.942 121.223 -0.055 0.000 2.601 159 L HA 0.359 4.699 4.340 -0.000 0.000 0.277 159 L C 0.830 177.584 176.870 -0.194 0.000 1.219 159 L CA 0.892 55.632 54.840 -0.166 0.000 0.915 159 L CB 0.045 41.904 42.059 -0.332 0.000 1.160 159 L HN 0.531 nan 8.230 nan 0.000 0.494 160 E N 5.965 126.124 120.200 -0.068 0.000 2.035 160 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 160 E C -0.997 175.655 176.600 0.086 0.000 0.953 160 E CA -0.218 56.210 56.400 0.046 0.000 0.777 160 E CB 0.430 30.216 29.700 0.143 0.000 1.104 160 E HN 0.794 nan 8.360 nan 0.000 0.408 161 H N -0.041 119.021 119.070 -0.013 0.000 2.990 161 H HA 0.375 4.931 4.556 -0.000 0.000 0.343 161 H C -0.066 175.207 175.328 -0.091 0.000 1.270 161 H CA -1.260 54.721 56.048 -0.111 0.000 1.118 161 H CB 0.893 30.596 29.762 -0.097 0.000 1.861 161 H HN 0.311 nan 8.280 nan 0.000 0.544 162 H N 0.000 119.109 119.070 0.065 0.000 2.539 162 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 162 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 162 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 162 H HN 0.000 nan 8.280 nan 0.000 0.496