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 1rps_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.124 176.094 0.050 0.000 1.182 1 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 2 H N 3.220 122.266 119.070 -0.041 0.000 3.440 2 H HA 0.361 4.918 4.556 0.002 0.000 0.232 2 H C -1.044 174.256 175.328 -0.046 0.000 1.130 2 H CA 0.214 56.239 56.048 -0.039 0.000 1.459 2 H CB 0.140 29.884 29.762 -0.029 0.000 1.607 2 H HN 0.437 nan 8.280 nan 0.000 0.515 3 L N 4.361 125.517 121.223 -0.113 0.000 2.334 3 L HA 0.216 4.557 4.340 0.002 0.000 0.276 3 L C 0.538 177.281 176.870 -0.211 0.000 1.014 3 L CA -0.692 54.029 54.840 -0.198 0.000 0.815 3 L CB 2.137 44.115 42.059 -0.135 0.000 1.268 3 L HN 0.488 nan 8.230 nan 0.000 0.428 4 T N 3.175 117.589 114.554 -0.234 0.000 2.904 4 T HA 0.156 4.507 4.350 0.002 0.000 0.290 4 T C -1.796 172.841 174.700 -0.106 0.000 1.018 4 T CA -0.984 61.018 62.100 -0.163 0.000 1.075 4 T CB 1.448 70.222 68.868 -0.157 0.000 0.986 4 T HN 0.403 nan 8.240 nan 0.000 0.523 5 P HA -0.075 nan 4.420 nan 0.000 0.220 5 P C 1.309 178.573 177.300 -0.059 0.000 1.148 5 P CA 0.671 63.736 63.100 -0.058 0.000 0.803 5 P CB 0.187 31.863 31.700 -0.040 0.000 0.782 6 E N -0.177 119.986 120.200 -0.061 0.000 2.442 6 E HA -0.052 4.299 4.350 0.002 0.000 0.195 6 E C 1.341 177.898 176.600 -0.072 0.000 1.030 6 E CA 0.659 57.025 56.400 -0.056 0.000 0.869 6 E CB -0.450 29.223 29.700 -0.046 0.000 0.857 6 E HN 0.378 nan 8.360 nan 0.000 0.505 7 E N 1.463 121.606 120.200 -0.095 0.000 2.102 7 E HA 0.006 4.357 4.350 0.002 0.000 0.190 7 E C 1.833 178.355 176.600 -0.130 0.000 0.971 7 E CA 0.333 56.663 56.400 -0.118 0.000 0.821 7 E CB 0.123 29.737 29.700 -0.142 0.000 0.777 7 E HN 0.160 nan 8.360 nan 0.000 0.460 8 K N 0.756 121.085 120.400 -0.118 0.000 2.103 8 K HA -0.112 4.209 4.320 0.002 0.000 0.207 8 K C 2.324 178.868 176.600 -0.093 0.000 1.048 8 K CA 1.408 57.626 56.287 -0.117 0.000 0.930 8 K CB -0.140 32.303 32.500 -0.095 0.000 0.716 8 K HN -0.053 nan 8.250 nan 0.000 0.444 9 S N 0.190 115.848 115.700 -0.069 0.000 2.446 9 S HA 0.044 4.515 4.470 0.002 0.000 0.225 9 S C 1.983 176.566 174.600 -0.030 0.000 1.016 9 S CA 0.658 58.832 58.200 -0.042 0.000 0.943 9 S CB 0.021 63.201 63.200 -0.033 0.000 0.786 9 S HN 0.310 nan 8.310 nan 0.000 0.508 10 A N 1.003 123.796 122.820 -0.046 0.000 1.929 10 A HA 0.107 4.429 4.320 0.002 0.000 0.216 10 A C 2.271 179.862 177.584 0.011 0.000 1.176 10 A CA 1.495 53.517 52.037 -0.025 0.000 0.628 10 A CB -0.934 18.039 19.000 -0.045 0.000 0.816 10 A HN 0.430 nan 8.150 nan 0.000 0.444 11 V N -0.587 119.280 119.914 -0.078 0.000 2.244 11 V HA -0.222 3.899 4.120 0.002 0.000 0.244 11 V C 2.755 178.899 176.094 0.084 0.000 1.042 11 V CA 2.531 64.738 62.300 -0.156 0.000 1.006 11 V CB -1.237 30.312 31.823 -0.457 0.000 0.641 11 V HN 0.568 nan 8.190 nan 0.000 0.446 12 T N 0.285 114.855 114.554 0.027 0.000 2.665 12 T HA -0.236 4.116 4.350 0.002 0.000 0.268 12 T C 1.999 176.789 174.700 0.151 0.000 1.035 12 T CA 1.909 64.066 62.100 0.093 0.000 1.151 12 T CB -0.468 68.413 68.868 0.022 0.000 0.862 12 T HN 0.573 nan 8.240 nan 0.000 0.438 13 A N 0.630 123.506 122.820 0.093 0.000 1.902 13 A HA 0.001 4.323 4.320 0.002 0.000 0.217 13 A C 2.253 179.888 177.584 0.085 0.000 1.181 13 A CA 1.352 53.434 52.037 0.076 0.000 0.623 13 A CB -0.771 18.251 19.000 0.036 0.000 0.818 13 A HN 0.453 nan 8.150 nan 0.000 0.443 14 L N -1.477 119.811 121.223 0.108 0.000 2.093 14 L HA -0.090 4.252 4.340 0.002 0.000 0.208 14 L C 2.314 179.254 176.870 0.115 0.000 1.085 14 L CA 1.470 56.312 54.840 0.005 0.000 0.755 14 L CB -0.341 41.725 42.059 0.012 0.000 0.904 14 L HN 0.698 nan 8.230 nan 0.000 0.435 15 W N 0.287 121.664 121.300 0.128 0.000 2.392 15 W HA -0.134 4.527 4.660 0.002 0.000 0.279 15 W C 1.809 178.405 176.519 0.127 0.000 1.225 15 W CA 1.118 58.568 57.345 0.175 0.000 1.233 15 W CB -0.204 29.390 29.460 0.224 0.000 1.122 15 W HN 0.381 nan 8.180 nan 0.000 0.561 16 G N 0.463 109.369 108.800 0.177 0.000 2.559 16 G HA2 -0.235 3.726 3.960 0.002 0.000 0.216 16 G HA3 -0.235 3.726 3.960 0.002 0.000 0.216 16 G C 1.419 176.328 174.900 0.015 0.000 1.126 16 G CA 0.432 45.580 45.100 0.079 0.000 0.778 16 G HN 0.234 nan 8.290 nan 0.000 0.543 17 K N -0.173 120.244 120.400 0.029 0.000 2.358 17 K HA 0.238 4.559 4.320 0.002 0.000 0.197 17 K C -0.047 176.620 176.600 0.111 0.000 1.025 17 K CA -0.280 56.065 56.287 0.098 0.000 1.104 17 K CB 1.221 33.843 32.500 0.204 0.000 0.855 17 K HN 0.098 nan 8.250 nan 0.000 0.531 18 V N 2.716 122.571 119.914 -0.098 0.000 2.530 18 V HA 0.026 4.148 4.120 0.002 0.000 0.282 18 V C 0.213 176.124 176.094 -0.306 0.000 1.048 18 V CA -0.783 61.363 62.300 -0.258 0.000 0.997 18 V CB 1.020 32.392 31.823 -0.752 0.000 0.987 18 V HN 0.238 nan 8.190 nan 0.000 0.477 19 N N 4.536 123.076 118.700 -0.266 0.000 2.439 19 N HA 0.116 4.858 4.740 0.002 0.000 0.243 19 N C 0.737 176.099 175.510 -0.248 0.000 1.088 19 N CA 0.036 52.960 53.050 -0.211 0.000 0.940 19 N CB 1.588 39.981 38.487 -0.156 0.000 1.180 19 N HN 0.393 nan 8.380 nan 0.000 0.505 20 V N 3.611 123.399 119.914 -0.211 0.000 2.295 20 V HA -0.255 3.867 4.120 0.002 0.000 0.246 20 V C 1.339 177.371 176.094 -0.103 0.000 1.049 20 V CA 1.800 64.007 62.300 -0.154 0.000 1.024 20 V CB -0.442 31.341 31.823 -0.068 0.000 0.648 20 V HN 0.584 nan 8.190 nan 0.000 0.447 21 D N 0.058 120.410 120.400 -0.080 0.000 2.103 21 D HA -0.201 4.440 4.640 0.002 0.000 0.190 21 D C 2.198 178.450 176.300 -0.080 0.000 0.997 21 D CA 1.792 55.755 54.000 -0.061 0.000 0.833 21 D CB -0.265 40.506 40.800 -0.047 0.000 0.961 21 D HN 0.558 nan 8.370 nan 0.000 0.447 22 E N 0.018 120.158 120.200 -0.100 0.000 2.031 22 E HA -0.117 4.234 4.350 0.002 0.000 0.193 22 E C 2.275 178.787 176.600 -0.147 0.000 0.994 22 E CA 0.770 57.112 56.400 -0.096 0.000 0.800 22 E CB -0.060 29.602 29.700 -0.064 0.000 0.752 22 E HN 0.067 nan 8.360 nan 0.000 0.447 23 V N 0.842 120.603 119.914 -0.255 0.000 2.515 23 V HA -0.162 3.960 4.120 0.002 0.000 0.250 23 V C 2.244 178.235 176.094 -0.171 0.000 1.058 23 V CA 1.880 63.995 62.300 -0.308 0.000 1.064 23 V CB -0.727 30.850 31.823 -0.411 0.000 0.675 23 V HN 0.416 nan 8.190 nan 0.000 0.461 24 G N 0.028 108.756 108.800 -0.120 0.000 2.402 24 G HA2 -0.118 3.843 3.960 0.002 0.000 0.216 24 G HA3 -0.118 3.843 3.960 0.002 0.000 0.216 24 G C 1.626 176.486 174.900 -0.067 0.000 1.162 24 G CA 0.845 45.902 45.100 -0.072 0.000 0.777 24 G HN 0.562 nan 8.290 nan 0.000 0.539 25 G N 0.462 109.223 108.800 -0.066 0.000 2.402 25 G HA2 -0.147 3.814 3.960 0.002 0.000 0.216 25 G HA3 -0.147 3.814 3.960 0.002 0.000 0.216 25 G C 1.558 176.421 174.900 -0.062 0.000 1.162 25 G CA 1.219 46.287 45.100 -0.053 0.000 0.777 25 G HN 0.541 nan 8.290 nan 0.000 0.539 26 E N 0.402 120.557 120.200 -0.076 0.000 2.107 26 E HA 0.090 4.441 4.350 0.002 0.000 0.191 26 E C 2.691 179.240 176.600 -0.086 0.000 0.982 26 E CA 1.084 57.433 56.400 -0.084 0.000 0.809 26 E CB -0.267 29.384 29.700 -0.082 0.000 0.756 26 E HN 0.302 nan 8.360 nan 0.000 0.459 27 A N 0.828 123.596 122.820 -0.086 0.000 1.858 27 A HA -0.147 4.174 4.320 0.002 0.000 0.216 27 A C 2.163 179.718 177.584 -0.049 0.000 1.190 27 A CA 1.412 53.406 52.037 -0.072 0.000 0.617 27 A CB -0.790 18.160 19.000 -0.084 0.000 0.827 27 A HN 0.394 nan 8.150 nan 0.000 0.443 28 L N 0.029 121.223 121.223 -0.049 0.000 2.056 28 L HA 0.018 4.359 4.340 0.002 0.000 0.207 28 L C 2.400 179.226 176.870 -0.074 0.000 1.078 28 L CA 2.226 57.036 54.840 -0.050 0.000 0.749 28 L CB -0.940 41.091 42.059 -0.047 0.000 0.901 28 L HN 0.311 nan 8.230 nan 0.000 0.433 29 G N -1.034 107.724 108.800 -0.069 0.000 2.422 29 G HA2 -0.233 3.729 3.960 0.002 0.000 0.218 29 G HA3 -0.233 3.729 3.960 0.002 0.000 0.218 29 G C 1.781 176.637 174.900 -0.074 0.000 1.146 29 G CA 0.622 45.680 45.100 -0.071 0.000 0.769 29 G HN 0.351 nan 8.290 nan 0.000 0.547 30 R N -0.653 119.803 120.500 -0.074 0.000 2.092 30 R HA 0.059 4.400 4.340 0.002 0.000 0.231 30 R C 2.485 178.738 176.300 -0.078 0.000 1.119 30 R CA 0.884 56.933 56.100 -0.085 0.000 0.970 30 R CB -0.452 29.797 30.300 -0.085 0.000 0.864 30 R HN 0.376 nan 8.270 nan 0.000 0.440 31 L N 1.190 122.399 121.223 -0.023 0.000 2.043 31 L HA -0.196 4.146 4.340 0.002 0.000 0.212 31 L C 1.857 178.720 176.870 -0.011 0.000 1.075 31 L CA 1.763 56.633 54.840 0.050 0.000 0.752 31 L CB -0.239 41.859 42.059 0.064 0.000 0.891 31 L HN 0.141 nan 8.230 nan 0.000 0.432 32 L N -1.959 119.234 121.223 -0.050 0.000 2.217 32 L HA -0.112 4.229 4.340 0.002 0.000 0.211 32 L C 2.209 179.029 176.870 -0.084 0.000 1.107 32 L CA 0.451 55.258 54.840 -0.055 0.000 0.783 32 L CB -0.357 41.664 42.059 -0.063 0.000 0.919 32 L HN 0.134 nan 8.230 nan 0.000 0.442 33 V N -1.388 118.462 119.914 -0.106 0.000 2.500 33 V HA -0.114 4.007 4.120 0.002 0.000 0.243 33 V C 2.251 178.228 176.094 -0.195 0.000 1.039 33 V CA 0.893 63.122 62.300 -0.118 0.000 1.053 33 V CB 0.373 32.136 31.823 -0.101 0.000 0.695 33 V HN 0.131 nan 8.190 nan 0.000 0.463 34 V N -1.265 118.465 119.914 -0.306 0.000 2.453 34 V HA -0.118 4.003 4.120 0.002 0.000 0.247 34 V C 0.764 176.389 176.094 -0.782 0.000 1.048 34 V CA 1.329 63.291 62.300 -0.563 0.000 1.049 34 V CB -0.565 30.795 31.823 -0.772 0.000 0.672 34 V HN 0.600 nan 8.190 nan 0.000 0.457 35 Y N -0.546 119.525 120.300 -0.382 0.000 2.915 35 Y HA 0.404 4.955 4.550 0.002 0.000 0.350 35 Y C -1.860 173.544 175.900 -0.827 0.000 1.061 35 Y CA -3.027 54.534 58.100 -0.898 0.000 1.179 35 Y CB 0.370 38.236 38.460 -0.990 0.000 1.180 35 Y HN 0.172 nan 8.280 nan 0.000 0.605 36 P HA -0.187 nan 4.420 nan 0.000 0.220 36 P C 1.120 178.443 177.300 0.039 0.000 1.144 36 P CA 1.641 64.705 63.100 -0.060 0.000 0.800 36 P CB -0.069 31.680 31.700 0.081 0.000 0.772 37 W N -0.342 121.022 121.300 0.107 0.000 2.465 37 W HA -0.060 4.601 4.660 0.002 0.000 0.268 37 W C 1.545 178.112 176.519 0.080 0.000 1.242 37 W CA 1.259 58.642 57.345 0.065 0.000 1.248 37 W CB -2.428 27.062 29.460 0.049 0.000 1.118 37 W HN -0.087 nan 8.180 nan 0.000 0.587 38 T N -1.362 113.146 114.554 -0.077 0.000 3.007 38 T HA -0.194 4.157 4.350 0.002 0.000 0.270 38 T C 1.474 176.339 174.700 0.275 0.000 1.107 38 T CA 1.463 63.664 62.100 0.169 0.000 1.118 38 T CB -0.582 68.351 68.868 0.109 0.000 0.889 38 T HN 0.453 nan 8.240 nan 0.000 0.506 39 Q N 1.086 120.980 119.800 0.157 0.000 2.364 39 Q HA -0.112 4.230 4.340 0.002 0.000 0.209 39 Q C 2.529 178.567 176.000 0.064 0.000 0.977 39 Q CA 1.092 57.001 55.803 0.175 0.000 0.885 39 Q CB -0.369 28.425 28.738 0.094 0.000 0.941 39 Q HN 0.756 nan 8.270 nan 0.000 0.464 40 R N 0.055 120.493 120.500 -0.103 0.000 2.159 40 R HA -0.150 4.191 4.340 0.002 0.000 0.237 40 R C 0.956 176.956 176.300 -0.500 0.000 1.131 40 R CA 1.465 57.357 56.100 -0.346 0.000 0.982 40 R CB -0.330 29.653 30.300 -0.528 0.000 0.868 40 R HN 0.210 nan 8.270 nan 0.000 0.453 41 F N -0.275 119.540 119.950 -0.226 0.000 2.754 41 F HA 0.238 4.766 4.527 0.002 0.000 0.297 41 F C 0.441 175.746 175.800 -0.825 0.000 1.122 41 F CA 0.038 57.711 58.000 -0.546 0.000 1.400 41 F CB 0.333 38.881 39.000 -0.754 0.000 1.117 41 F HN -0.117 nan 8.300 nan 0.000 0.587 42 F N -0.562 119.306 119.950 -0.138 0.000 2.881 42 F HA 0.298 4.826 4.527 0.002 0.000 0.343 42 F C 1.363 177.031 175.800 -0.220 0.000 1.233 42 F CA -0.571 57.174 58.000 -0.425 0.000 1.262 42 F CB -0.215 38.382 39.000 -0.672 0.000 0.980 42 F HN -0.221 nan 8.300 nan 0.000 0.506 43 E N 0.423 120.620 120.200 -0.004 0.000 2.118 43 E HA -0.174 4.178 4.350 0.002 0.000 0.195 43 E C 2.124 178.784 176.600 0.100 0.000 0.992 43 E CA 1.656 58.081 56.400 0.040 0.000 0.804 43 E CB -0.298 29.406 29.700 0.005 0.000 0.741 43 E HN 0.414 nan 8.360 nan 0.000 0.458 44 S N -0.274 115.502 115.700 0.126 0.000 2.607 44 S HA 0.019 4.491 4.470 0.002 0.000 0.224 44 S C 1.465 176.285 174.600 0.367 0.000 0.969 44 S CA -0.088 58.231 58.200 0.199 0.000 0.927 44 S CB -0.267 63.037 63.200 0.174 0.000 0.772 44 S HN 0.001 nan 8.310 nan 0.000 0.533 45 F N 2.653 122.656 119.950 0.088 0.000 2.558 45 F HA 0.384 4.912 4.527 0.002 0.000 0.298 45 F C 1.916 177.741 175.800 0.042 0.000 1.119 45 F CA -0.159 57.882 58.000 0.067 0.000 1.451 45 F CB -0.632 38.415 39.000 0.078 0.000 1.091 45 F HN 0.508 nan 8.300 nan 0.000 0.563 46 G N -0.371 108.566 108.800 0.229 0.000 2.348 46 G HA2 -0.167 3.794 3.960 0.002 0.000 0.199 46 G HA3 -0.167 3.794 3.960 0.002 0.000 0.199 46 G C -1.186 173.773 174.900 0.098 0.000 1.235 46 G CA -0.362 44.813 45.100 0.125 0.000 1.264 46 G HN 0.090 nan 8.290 nan 0.000 0.543 47 D N 1.384 121.826 120.400 0.070 0.000 2.325 47 D HA 0.566 5.207 4.640 0.002 0.000 0.251 47 D C 0.895 177.226 176.300 0.052 0.000 1.196 47 D CA -0.092 53.938 54.000 0.050 0.000 0.866 47 D CB 0.425 41.245 40.800 0.033 0.000 1.101 47 D HN 0.475 nan 8.370 nan 0.000 0.476 48 L N 2.924 124.176 121.223 0.048 0.000 3.393 48 L HA 0.129 4.471 4.340 0.002 0.000 0.319 48 L C 1.532 178.417 176.870 0.026 0.000 1.309 48 L CA -0.266 54.598 54.840 0.039 0.000 0.962 48 L CB 0.377 42.468 42.059 0.053 0.000 1.391 48 L HN 0.233 nan 8.230 nan 0.000 0.607 49 S N -0.926 114.787 115.700 0.022 0.000 2.383 49 S HA -0.050 4.422 4.470 0.002 0.000 0.227 49 S C 1.124 175.730 174.600 0.010 0.000 1.026 49 S CA 1.222 59.432 58.200 0.017 0.000 0.981 49 S CB -0.358 62.851 63.200 0.015 0.000 0.818 49 S HN 0.615 nan 8.310 nan 0.000 0.472 50 T N -2.001 112.555 114.554 0.004 0.000 2.907 50 T HA 0.527 4.878 4.350 0.002 0.000 0.290 50 T C -2.753 171.940 174.700 -0.011 0.000 1.066 50 T CA -2.000 60.098 62.100 -0.004 0.000 1.012 50 T CB 1.615 70.480 68.868 -0.004 0.000 1.184 50 T HN -0.234 nan 8.240 nan 0.000 0.522 51 P HA 0.004 nan 4.420 nan 0.000 0.216 51 P C 0.584 177.868 177.300 -0.027 0.000 1.153 51 P CA 1.150 64.232 63.100 -0.030 0.000 0.848 51 P CB -0.120 31.559 31.700 -0.036 0.000 0.787 52 D N -0.157 120.230 120.400 -0.022 0.000 2.117 52 D HA -0.150 4.492 4.640 0.002 0.000 0.197 52 D C 2.056 178.346 176.300 -0.016 0.000 0.987 52 D CA 1.526 55.514 54.000 -0.021 0.000 0.829 52 D CB -0.938 39.852 40.800 -0.017 0.000 0.961 52 D HN 0.060 nan 8.370 nan 0.000 0.460 53 A N 0.563 123.378 122.820 -0.010 0.000 1.902 53 A HA -0.144 4.178 4.320 0.002 0.000 0.217 53 A C 2.390 179.973 177.584 -0.002 0.000 1.181 53 A CA 1.174 53.209 52.037 -0.003 0.000 0.623 53 A CB -0.893 18.110 19.000 0.005 0.000 0.818 53 A HN 0.150 nan 8.150 nan 0.000 0.443 54 V N 0.146 120.056 119.914 -0.006 0.000 2.255 54 V HA -0.306 3.816 4.120 0.002 0.000 0.247 54 V C 2.672 178.755 176.094 -0.018 0.000 1.051 54 V CA 2.137 64.432 62.300 -0.008 0.000 1.018 54 V CB -0.688 31.122 31.823 -0.022 0.000 0.641 54 V HN 0.526 nan 8.190 nan 0.000 0.445 55 M N 0.474 120.057 119.600 -0.029 0.000 2.296 55 M HA -0.024 4.458 4.480 0.002 0.000 0.265 55 M C 2.138 178.419 176.300 -0.031 0.000 1.064 55 M CA 1.832 57.109 55.300 -0.037 0.000 1.109 55 M CB -1.680 30.892 32.600 -0.046 0.000 1.396 55 M HN 0.450 nan 8.290 nan 0.000 0.430 56 G N 0.029 108.815 108.800 -0.024 0.000 2.880 56 G HA2 -0.095 3.867 3.960 0.002 0.000 0.209 56 G HA3 -0.095 3.867 3.960 0.002 0.000 0.209 56 G C 0.722 175.610 174.900 -0.020 0.000 1.157 56 G CA -0.240 44.846 45.100 -0.022 0.000 0.779 56 G HN 0.409 nan 8.290 nan 0.000 0.539 57 N N 1.611 120.303 118.700 -0.014 0.000 2.427 57 N HA 0.061 4.803 4.740 0.002 0.000 0.269 57 N C -1.131 174.355 175.510 -0.040 0.000 1.235 57 N CA -1.273 51.769 53.050 -0.014 0.000 0.934 57 N CB 1.874 40.371 38.487 0.018 0.000 1.121 57 N HN 0.019 nan 8.380 nan 0.000 0.480 58 P HA -0.144 nan 4.420 nan 0.000 0.218 58 P C 0.814 178.046 177.300 -0.114 0.000 1.148 58 P CA 1.262 64.321 63.100 -0.068 0.000 0.822 58 P CB 0.473 32.136 31.700 -0.061 0.000 0.784 59 K N -0.420 119.865 120.400 -0.192 0.000 2.155 59 K HA -0.016 4.305 4.320 0.002 0.000 0.203 59 K C 2.097 178.490 176.600 -0.345 0.000 1.052 59 K CA 0.687 56.728 56.287 -0.410 0.000 0.948 59 K CB -0.406 31.640 32.500 -0.758 0.000 0.728 59 K HN -0.024 nan 8.250 nan 0.000 0.448 60 V N 1.914 121.762 119.914 -0.111 0.000 2.295 60 V HA -0.276 3.846 4.120 0.002 0.000 0.246 60 V C 2.024 178.136 176.094 0.030 0.000 1.049 60 V CA 1.750 64.091 62.300 0.068 0.000 1.024 60 V CB -0.310 31.544 31.823 0.053 0.000 0.648 60 V HN 0.305 nan 8.190 nan 0.000 0.447 61 K N 0.250 120.638 120.400 -0.019 0.000 2.002 61 K HA -0.153 4.168 4.320 0.002 0.000 0.209 61 K C 2.306 178.899 176.600 -0.011 0.000 1.048 61 K CA 1.611 57.885 56.287 -0.022 0.000 0.930 61 K CB -0.477 32.003 32.500 -0.034 0.000 0.714 61 K HN 0.467 nan 8.250 nan 0.000 0.438 62 A N 0.897 123.704 122.820 -0.021 0.000 1.933 62 A HA -0.211 4.110 4.320 0.002 0.000 0.218 62 A C 1.962 179.581 177.584 0.059 0.000 1.175 62 A CA 1.741 53.777 52.037 -0.001 0.000 0.628 62 A CB -0.700 18.283 19.000 -0.029 0.000 0.814 62 A HN 0.345 nan 8.150 nan 0.000 0.444 63 H N -0.283 118.782 119.070 -0.009 0.000 2.389 63 H HA 0.018 4.575 4.556 0.002 0.000 0.299 63 H C 2.193 177.584 175.328 0.104 0.000 1.081 63 H CA 1.470 57.582 56.048 0.107 0.000 1.345 63 H CB -0.584 29.358 29.762 0.300 0.000 1.393 63 H HN 0.346 nan 8.280 nan 0.000 0.520 64 G N 0.363 109.167 108.800 0.007 0.000 2.469 64 G HA2 -0.358 3.603 3.960 0.002 0.000 0.220 64 G HA3 -0.358 3.603 3.960 0.002 0.000 0.220 64 G C 1.741 176.608 174.900 -0.054 0.000 1.136 64 G CA 0.984 46.055 45.100 -0.048 0.000 0.759 64 G HN 0.436 nan 8.290 nan 0.000 0.562 65 K N 0.197 120.578 120.400 -0.031 0.000 2.097 65 K HA -0.022 4.299 4.320 0.002 0.000 0.205 65 K C 2.437 179.044 176.600 0.013 0.000 1.050 65 K CA 1.339 57.623 56.287 -0.005 0.000 0.938 65 K CB -0.125 32.376 32.500 0.002 0.000 0.718 65 K HN 0.250 nan 8.250 nan 0.000 0.442 66 K N 0.041 120.428 120.400 -0.021 0.000 2.025 66 K HA -0.093 4.229 4.320 0.002 0.000 0.207 66 K C 1.857 178.465 176.600 0.013 0.000 1.049 66 K CA 1.297 57.586 56.287 0.003 0.000 0.933 66 K CB -0.035 32.462 32.500 -0.005 0.000 0.714 66 K HN -0.054 nan 8.250 nan 0.000 0.438 67 V N 1.041 120.907 119.914 -0.080 0.000 2.287 67 V HA -0.263 3.858 4.120 0.002 0.000 0.248 67 V C 2.152 178.318 176.094 0.121 0.000 1.053 67 V CA 1.651 63.950 62.300 -0.002 0.000 1.027 67 V CB -0.374 31.411 31.823 -0.064 0.000 0.646 67 V HN 0.285 nan 8.190 nan 0.000 0.447 68 L N 0.626 121.920 121.223 0.118 0.000 2.275 68 L HA 0.011 4.352 4.340 0.002 0.000 0.215 68 L C 2.370 179.450 176.870 0.350 0.000 1.119 68 L CA 1.866 56.856 54.840 0.251 0.000 0.790 68 L CB -1.152 41.022 42.059 0.192 0.000 0.919 68 L HN 0.343 nan 8.230 nan 0.000 0.443 69 G N -1.166 107.772 108.800 0.231 0.000 2.433 69 G HA2 -0.278 3.684 3.960 0.002 0.000 0.216 69 G HA3 -0.278 3.684 3.960 0.002 0.000 0.216 69 G C 1.700 176.744 174.900 0.239 0.000 1.186 69 G CA 0.737 45.971 45.100 0.223 0.000 0.779 69 G HN 0.489 nan 8.290 nan 0.000 0.543 70 A N 0.185 123.146 122.820 0.235 0.000 1.940 70 A HA 0.020 4.341 4.320 0.002 0.000 0.219 70 A C 2.193 180.007 177.584 0.383 0.000 1.176 70 A CA 1.650 53.860 52.037 0.288 0.000 0.631 70 A CB -0.557 18.634 19.000 0.319 0.000 0.814 70 A HN 0.403 nan 8.150 nan 0.000 0.446 71 F N 1.056 121.128 119.950 0.204 0.000 2.102 71 F HA -0.146 4.383 4.527 0.002 0.000 0.298 71 F C 2.629 178.455 175.800 0.043 0.000 1.105 71 F CA 1.827 59.911 58.000 0.139 0.000 1.239 71 F CB -0.314 38.718 39.000 0.053 0.000 0.991 71 F HN 0.200 nan 8.300 nan 0.000 0.474 72 S N 0.293 116.175 115.700 0.303 0.000 2.365 72 S HA -0.244 4.227 4.470 0.002 0.000 0.225 72 S C 1.554 176.175 174.600 0.035 0.000 1.039 72 S CA 1.661 59.969 58.200 0.181 0.000 1.033 72 S CB -0.559 62.933 63.200 0.488 0.000 0.887 72 S HN 0.447 nan 8.310 nan 0.000 0.447 73 D N 0.947 121.393 120.400 0.077 0.000 2.158 73 D HA -0.065 4.577 4.640 0.002 0.000 0.197 73 D C 2.061 178.353 176.300 -0.013 0.000 0.995 73 D CA 1.221 55.246 54.000 0.042 0.000 0.846 73 D CB -0.822 39.965 40.800 -0.021 0.000 0.941 73 D HN 0.481 nan 8.370 nan 0.000 0.456 74 G N 0.436 109.145 108.800 -0.152 0.000 2.408 74 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 74 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 74 G C 1.696 176.460 174.900 -0.226 0.000 1.150 74 G CA 0.170 45.131 45.100 -0.231 0.000 0.776 74 G HN 0.276 nan 8.290 nan 0.000 0.542 75 L N 0.500 121.530 121.223 -0.321 0.000 2.191 75 L HA -0.014 4.328 4.340 0.002 0.000 0.212 75 L C 3.125 179.872 176.870 -0.204 0.000 1.103 75 L CA 0.892 55.538 54.840 -0.324 0.000 0.769 75 L CB -0.246 41.550 42.059 -0.439 0.000 0.908 75 L HN 0.315 nan 8.230 nan 0.000 0.438 76 A N -1.508 121.213 122.820 -0.165 0.000 2.208 76 A HA -0.058 4.263 4.320 0.002 0.000 0.209 76 A C 0.896 178.246 177.584 -0.390 0.000 1.161 76 A CA 0.526 52.418 52.037 -0.242 0.000 0.782 76 A CB -0.522 18.326 19.000 -0.253 0.000 0.816 76 A HN 0.477 nan 8.150 nan 0.000 0.477 77 H N -1.117 117.847 119.070 -0.177 0.000 2.492 77 H HA 0.372 4.930 4.556 0.002 0.000 0.264 77 H C 1.021 176.252 175.328 -0.163 0.000 1.150 77 H CA -0.297 55.648 56.048 -0.172 0.000 0.962 77 H CB 0.142 29.769 29.762 -0.225 0.000 1.766 77 H HN 0.271 nan 8.280 nan 0.000 0.589 78 L N -0.009 121.164 121.223 -0.083 0.000 2.261 78 L HA -0.173 4.169 4.340 0.002 0.000 0.216 78 L C 1.241 178.071 176.870 -0.066 0.000 1.114 78 L CA 1.169 55.953 54.840 -0.094 0.000 0.777 78 L CB 0.045 42.030 42.059 -0.124 0.000 0.910 78 L HN 0.410 nan 8.230 nan 0.000 0.440 79 D N -0.577 119.791 120.400 -0.054 0.000 2.355 79 D HA -0.057 4.585 4.640 0.002 0.000 0.218 79 D C 0.584 176.863 176.300 -0.035 0.000 1.004 79 D CA 0.689 54.664 54.000 -0.041 0.000 0.880 79 D CB 0.067 40.843 40.800 -0.039 0.000 0.911 79 D HN 0.176 nan 8.370 nan 0.000 0.528 80 N N 0.281 118.962 118.700 -0.031 0.000 2.664 80 N HA 0.126 4.867 4.740 0.002 0.000 0.287 80 N C 0.994 176.457 175.510 -0.078 0.000 1.869 80 N CA -0.068 52.955 53.050 -0.044 0.000 0.832 80 N CB 0.112 38.582 38.487 -0.028 0.000 1.293 80 N HN -0.099 nan 8.380 nan 0.000 0.498 81 L N -0.016 121.170 121.223 -0.062 0.000 2.042 81 L HA -0.155 4.186 4.340 0.002 0.000 0.210 81 L C 2.023 178.887 176.870 -0.009 0.000 1.076 81 L CA 1.156 55.979 54.840 -0.028 0.000 0.749 81 L CB -0.149 41.933 42.059 0.038 0.000 0.893 81 L HN 0.250 nan 8.230 nan 0.000 0.432 82 K N 0.216 120.586 120.400 -0.050 0.000 2.009 82 K HA -0.149 4.172 4.320 0.002 0.000 0.210 82 K C 2.034 178.618 176.600 -0.027 0.000 1.049 82 K CA 1.643 57.891 56.287 -0.065 0.000 0.929 82 K CB -0.727 31.648 32.500 -0.208 0.000 0.714 82 K HN 0.357 nan 8.250 nan 0.000 0.440 83 G N -0.871 107.888 108.800 -0.067 0.000 2.422 83 G HA2 -0.191 3.770 3.960 0.002 0.000 0.218 83 G HA3 -0.191 3.770 3.960 0.002 0.000 0.218 83 G C 1.400 176.209 174.900 -0.152 0.000 1.140 83 G CA 1.235 46.291 45.100 -0.072 0.000 0.775 83 G HN 0.277 nan 8.290 nan 0.000 0.545 84 T N 0.876 115.264 114.554 -0.277 0.000 2.746 84 T HA -0.045 4.306 4.350 0.002 0.000 0.267 84 T C 1.393 175.794 174.700 -0.498 0.000 1.039 84 T CA 0.748 62.525 62.100 -0.538 0.000 1.142 84 T CB -0.234 68.129 68.868 -0.843 0.000 0.866 84 T HN 0.213 nan 8.240 nan 0.000 0.444 85 F N 0.713 120.592 119.950 -0.119 0.000 2.639 85 F HA 0.574 5.102 4.527 0.003 0.000 0.300 85 F C 1.852 177.632 175.800 -0.034 0.000 1.109 85 F CA -1.188 56.757 58.000 -0.092 0.000 1.335 85 F CB -0.697 38.225 39.000 -0.131 0.000 1.014 85 F HN 0.086 nan 8.300 nan 0.000 0.537 86 A N 0.263 123.147 122.820 0.108 0.000 1.877 86 A HA -0.212 4.110 4.320 0.002 0.000 0.216 86 A C 2.385 180.028 177.584 0.099 0.000 1.186 86 A CA 2.556 54.661 52.037 0.113 0.000 0.620 86 A CB -1.191 17.855 19.000 0.076 0.000 0.822 86 A HN 0.390 nan 8.150 nan 0.000 0.443 87 T N -1.896 112.702 114.554 0.073 0.000 2.821 87 T HA -0.075 4.277 4.350 0.002 0.000 0.267 87 T C 1.674 176.437 174.700 0.104 0.000 1.046 87 T CA 1.327 63.467 62.100 0.067 0.000 1.139 87 T CB -0.351 68.544 68.868 0.045 0.000 0.871 87 T HN 0.082 nan 8.240 nan 0.000 0.454 88 L N 1.547 122.863 121.223 0.154 0.000 2.141 88 L HA 0.089 4.431 4.340 0.002 0.000 0.209 88 L C 2.903 179.935 176.870 0.271 0.000 1.094 88 L CA 1.250 56.232 54.840 0.237 0.000 0.763 88 L CB -1.476 40.741 42.059 0.263 0.000 0.908 88 L HN 0.424 nan 8.230 nan 0.000 0.437 89 S N -0.717 115.084 115.700 0.169 0.000 2.345 89 S HA -0.194 4.278 4.470 0.002 0.000 0.220 89 S C 1.873 176.524 174.600 0.084 0.000 1.031 89 S CA 1.347 59.653 58.200 0.177 0.000 0.996 89 S CB -0.064 63.251 63.200 0.191 0.000 0.882 89 S HN 0.489 nan 8.310 nan 0.000 0.445 90 E N 0.263 120.490 120.200 0.044 0.000 2.070 90 E HA -0.209 4.142 4.350 0.002 0.000 0.197 90 E C 2.075 178.644 176.600 -0.053 0.000 1.004 90 E CA 1.598 57.980 56.400 -0.030 0.000 0.805 90 E CB -0.331 29.375 29.700 0.010 0.000 0.744 90 E HN 0.461 nan 8.360 nan 0.000 0.451 91 L N 0.284 121.516 121.223 0.016 0.000 2.017 91 L HA -0.172 4.170 4.340 0.002 0.000 0.208 91 L C 1.949 178.760 176.870 -0.098 0.000 1.073 91 L CA 1.987 56.803 54.840 -0.040 0.000 0.745 91 L CB -0.380 41.668 42.059 -0.019 0.000 0.894 91 L HN 0.094 nan 8.230 nan 0.000 0.432 92 H N -1.988 117.067 119.070 -0.025 0.000 2.421 92 H HA -0.164 4.393 4.556 0.002 0.000 0.298 92 H C 2.342 177.628 175.328 -0.071 0.000 1.087 92 H CA 1.803 57.877 56.048 0.043 0.000 1.330 92 H CB -0.400 29.543 29.762 0.301 0.000 1.388 92 H HN 0.580 nan 8.280 nan 0.000 0.526 93 C N 0.123 119.257 119.300 -0.276 0.000 2.602 93 C HA -0.043 4.418 4.460 0.002 0.000 0.282 93 C C 2.151 176.929 174.990 -0.353 0.000 1.313 93 C CA 0.736 59.368 59.018 -0.644 0.000 1.699 93 C CB -0.338 26.527 27.740 -1.458 0.000 2.124 93 C HN 0.507 nan 8.230 nan 0.000 0.509 94 D N 0.315 120.540 120.400 -0.293 0.000 2.234 94 D HA -0.020 4.622 4.640 0.002 0.000 0.205 94 D C 2.070 178.220 176.300 -0.250 0.000 0.962 94 D CA 1.125 55.018 54.000 -0.177 0.000 0.855 94 D CB -0.194 40.562 40.800 -0.074 0.000 0.951 94 D HN 0.457 nan 8.370 nan 0.000 0.500 95 K N -0.472 119.737 120.400 -0.318 0.000 2.214 95 K HA 0.266 4.587 4.320 0.002 0.000 0.201 95 K C 1.920 178.176 176.600 -0.574 0.000 1.049 95 K CA 0.228 56.313 56.287 -0.335 0.000 0.978 95 K CB 0.346 32.736 32.500 -0.185 0.000 0.842 95 K HN 0.009 nan 8.250 nan 0.000 0.474 96 L N -0.198 120.713 121.223 -0.520 0.000 2.463 96 L HA 0.132 4.473 4.340 0.002 0.000 0.219 96 L C -0.406 176.305 176.870 -0.264 0.000 1.088 96 L CA -0.057 54.557 54.840 -0.378 0.000 0.849 96 L CB -0.193 41.694 42.059 -0.286 0.000 1.012 96 L HN 0.348 nan 8.230 nan 0.000 0.468 97 H N -0.747 118.336 119.070 0.022 0.000 2.748 97 H HA -0.096 4.461 4.556 0.002 0.000 0.322 97 H C -0.462 174.957 175.328 0.152 0.000 1.208 97 H CA 0.115 56.214 56.048 0.086 0.000 1.151 97 H CB -2.190 27.627 29.762 0.092 0.000 1.505 97 H HN 0.052 nan 8.280 nan 0.000 0.429 98 V N 1.416 121.389 119.914 0.098 0.000 2.364 98 V HA 0.052 4.174 4.120 0.002 0.000 0.272 98 V C 0.991 177.024 176.094 -0.102 0.000 1.036 98 V CA -0.655 61.524 62.300 -0.202 0.000 0.880 98 V CB 1.779 33.378 31.823 -0.373 0.000 0.991 98 V HN 0.317 nan 8.190 nan 0.000 0.460 99 D N 7.744 128.094 120.400 -0.083 0.000 2.472 99 D HA 0.056 4.698 4.640 0.002 0.000 0.248 99 D C -1.473 174.522 176.300 -0.509 0.000 1.174 99 D CA -1.508 52.398 54.000 -0.157 0.000 0.883 99 D CB 1.742 42.535 40.800 -0.011 0.000 1.149 99 D HN 0.233 nan 8.370 nan 0.000 0.488 100 P HA -0.138 nan 4.420 nan 0.000 0.219 100 P C 0.989 177.897 177.300 -0.654 0.000 1.146 100 P CA 0.778 63.276 63.100 -1.003 0.000 0.808 100 P CB 0.254 31.555 31.700 -0.665 0.000 0.779 101 E N 0.461 120.441 120.200 -0.367 0.000 2.219 101 E HA -0.221 4.130 4.350 0.002 0.000 0.198 101 E C 1.435 177.910 176.600 -0.208 0.000 0.998 101 E CA 1.554 57.832 56.400 -0.203 0.000 0.818 101 E CB -1.155 28.479 29.700 -0.111 0.000 0.741 101 E HN 0.289 nan 8.360 nan 0.000 0.477 102 N N -1.134 117.370 118.700 -0.327 0.000 2.309 102 N HA -0.100 4.641 4.740 0.002 0.000 0.182 102 N C 0.927 176.338 175.510 -0.164 0.000 1.018 102 N CA 0.887 53.794 53.050 -0.238 0.000 0.876 102 N CB -0.144 38.189 38.487 -0.257 0.000 0.972 102 N HN 0.145 nan 8.380 nan 0.000 0.434 103 F N 1.105 120.992 119.950 -0.104 0.000 2.269 103 F HA -0.013 4.516 4.527 0.002 0.000 0.301 103 F C 2.103 177.859 175.800 -0.074 0.000 1.082 103 F CA 0.751 58.688 58.000 -0.106 0.000 1.360 103 F CB -0.422 38.490 39.000 -0.147 0.000 1.041 103 F HN -0.012 nan 8.300 nan 0.000 0.512 104 R N -0.093 120.456 120.500 0.081 0.000 2.090 104 R HA -0.030 4.311 4.340 0.002 0.000 0.228 104 R C 2.237 178.537 176.300 0.001 0.000 1.110 104 R CA 0.839 56.963 56.100 0.040 0.000 0.973 104 R CB -0.522 29.784 30.300 0.009 0.000 0.869 104 R HN 0.282 nan 8.270 nan 0.000 0.440 105 L N 0.480 121.661 121.223 -0.069 0.000 2.012 105 L HA -0.214 4.127 4.340 0.002 0.000 0.210 105 L C 2.393 179.250 176.870 -0.021 0.000 1.073 105 L CA 0.917 55.661 54.840 -0.159 0.000 0.748 105 L CB -0.510 41.343 42.059 -0.344 0.000 0.891 105 L HN 0.201 nan 8.230 nan 0.000 0.431 106 L N 0.402 121.642 121.223 0.027 0.000 2.046 106 L HA -0.057 4.284 4.340 0.002 0.000 0.208 106 L C 2.378 179.272 176.870 0.040 0.000 1.077 106 L CA 2.096 56.969 54.840 0.055 0.000 0.747 106 L CB -1.209 40.901 42.059 0.086 0.000 0.896 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.439 108.394 108.800 0.055 0.000 2.491 107 G HA2 -0.362 3.599 3.960 0.002 0.000 0.218 107 G HA3 -0.362 3.599 3.960 0.002 0.000 0.218 107 G C 1.483 176.424 174.900 0.069 0.000 1.180 107 G CA 1.004 46.143 45.100 0.064 0.000 0.774 107 G HN 0.469 nan 8.290 nan 0.000 0.562 108 N N 0.253 118.999 118.700 0.076 0.000 2.142 108 N HA -0.084 4.658 4.740 0.002 0.000 0.186 108 N C 2.405 177.968 175.510 0.088 0.000 1.023 108 N CA 1.133 54.239 53.050 0.094 0.000 0.852 108 N CB -0.563 37.984 38.487 0.100 0.000 0.998 108 N HN 0.202 nan 8.380 nan 0.000 0.424 109 V N 1.676 121.648 119.914 0.096 0.000 2.287 109 V HA -0.206 3.915 4.120 0.002 0.000 0.248 109 V C 2.419 178.514 176.094 0.003 0.000 1.053 109 V CA 1.176 63.518 62.300 0.069 0.000 1.027 109 V CB -0.631 31.242 31.823 0.084 0.000 0.646 109 V HN 0.209 nan 8.190 nan 0.000 0.447 110 L N 0.077 121.289 121.223 -0.019 0.000 2.043 110 L HA -0.148 4.194 4.340 0.002 0.000 0.212 110 L C 2.337 179.161 176.870 -0.075 0.000 1.075 110 L CA 1.865 56.659 54.840 -0.077 0.000 0.752 110 L CB -0.639 41.331 42.059 -0.147 0.000 0.891 110 L HN 0.142 nan 8.230 nan 0.000 0.432 111 V N -1.453 118.456 119.914 -0.009 0.000 2.427 111 V HA -0.315 3.806 4.120 0.002 0.000 0.248 111 V C 2.601 178.618 176.094 -0.128 0.000 1.051 111 V CA 1.749 64.054 62.300 0.008 0.000 1.048 111 V CB -0.584 31.343 31.823 0.174 0.000 0.666 111 V HN 0.631 nan 8.190 nan 0.000 0.456 112 C N -0.901 118.368 119.300 -0.052 0.000 2.440 112 C HA -0.073 4.389 4.460 0.002 0.000 0.278 112 C C 2.721 177.656 174.990 -0.092 0.000 1.295 112 C CA 0.637 59.621 59.018 -0.056 0.000 1.738 112 C CB -0.702 27.041 27.740 0.004 0.000 1.987 112 C HN 0.435 nan 8.230 nan 0.000 0.492 113 V N 0.895 120.752 119.914 -0.095 0.000 2.358 113 V HA -0.189 3.933 4.120 0.002 0.000 0.246 113 V C 2.329 178.381 176.094 -0.070 0.000 1.047 113 V CA 1.723 63.986 62.300 -0.061 0.000 1.035 113 V CB -0.562 31.205 31.823 -0.093 0.000 0.658 113 V HN 0.542 nan 8.190 nan 0.000 0.452 114 L N 0.198 121.276 121.223 -0.243 0.000 2.042 114 L HA -0.194 4.147 4.340 0.002 0.000 0.210 114 L C 2.693 179.301 176.870 -0.437 0.000 1.076 114 L CA 1.689 56.346 54.840 -0.306 0.000 0.749 114 L CB -0.774 40.991 42.059 -0.490 0.000 0.893 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -0.871 121.492 122.820 -0.762 0.000 1.972 115 A HA -0.283 4.038 4.320 0.002 0.000 0.219 115 A C 2.107 179.638 177.584 -0.088 0.000 1.169 115 A CA 1.835 53.582 52.037 -0.483 0.000 0.635 115 A CB -0.855 17.972 19.000 -0.288 0.000 0.810 115 A HN 0.574 nan 8.150 nan 0.000 0.446 116 H N -1.859 117.122 119.070 -0.148 0.000 2.389 116 H HA -0.106 4.452 4.556 0.002 0.000 0.299 116 H C 2.090 177.312 175.328 -0.177 0.000 1.081 116 H CA 1.778 57.751 56.048 -0.124 0.000 1.345 116 H CB -0.102 29.591 29.762 -0.115 0.000 1.393 116 H HN 0.631 nan 8.280 nan 0.000 0.520 117 H N -1.315 117.730 119.070 -0.042 0.000 2.372 117 H HA -0.073 4.484 4.556 0.002 0.000 0.301 117 H C 1.073 176.178 175.328 -0.371 0.000 1.065 117 H CA 1.331 57.217 56.048 -0.270 0.000 1.364 117 H CB 0.174 29.596 29.762 -0.567 0.000 1.406 117 H HN 0.408 nan 8.280 nan 0.000 0.521 118 F N 0.143 120.142 119.950 0.081 0.000 2.749 118 F HA 0.175 4.703 4.527 0.002 0.000 0.300 118 F C 1.989 177.833 175.800 0.074 0.000 1.103 118 F CA 0.468 58.517 58.000 0.081 0.000 1.342 118 F CB 0.060 39.135 39.000 0.125 0.000 1.098 118 F HN 0.212 nan 8.300 nan 0.000 0.586 119 G N 1.522 110.427 108.800 0.175 0.000 2.692 119 G HA2 -0.469 3.492 3.960 0.002 0.000 0.339 119 G HA3 -0.469 3.492 3.960 0.002 0.000 0.339 119 G C 1.525 176.525 174.900 0.167 0.000 1.226 119 G CA 1.117 46.286 45.100 0.115 0.000 0.979 119 G HN 0.364 nan 8.290 nan 0.000 0.549 120 K N 0.933 121.407 120.400 0.124 0.000 2.209 120 K HA 0.009 4.330 4.320 0.002 0.000 0.204 120 K C 2.303 178.977 176.600 0.124 0.000 1.048 120 K CA 1.376 57.726 56.287 0.104 0.000 0.940 120 K CB -0.053 32.490 32.500 0.071 0.000 0.729 120 K HN 0.604 nan 8.250 nan 0.000 0.451 121 E N 0.200 120.501 120.200 0.168 0.000 2.427 121 E HA -0.066 4.285 4.350 0.002 0.000 0.196 121 E C -0.267 176.424 176.600 0.152 0.000 1.028 121 E CA 0.014 56.497 56.400 0.138 0.000 0.864 121 E CB 0.190 29.979 29.700 0.148 0.000 0.813 121 E HN 0.125 nan 8.360 nan 0.000 0.514 122 F N 2.428 122.422 119.950 0.074 0.000 2.606 122 F HA 0.088 4.616 4.527 0.002 0.000 0.347 122 F C 0.323 176.156 175.800 0.055 0.000 1.207 122 F CA -0.337 57.699 58.000 0.059 0.000 1.306 122 F CB -0.369 38.689 39.000 0.098 0.000 1.657 122 F HN -0.192 nan 8.300 nan 0.000 0.606 123 T N 0.750 115.262 114.554 -0.071 0.000 2.813 123 T HA 0.194 4.546 4.350 0.002 0.000 0.297 123 T C -1.582 173.039 174.700 -0.132 0.000 1.036 123 T CA -1.422 60.645 62.100 -0.056 0.000 1.044 123 T CB 1.077 69.919 68.868 -0.043 0.000 0.993 123 T HN 0.117 nan 8.240 nan 0.000 0.535 124 P HA -0.025 nan 4.420 nan 0.000 0.215 124 P C -1.440 175.809 177.300 -0.085 0.000 1.157 124 P CA 1.302 64.370 63.100 -0.053 0.000 0.874 124 P CB -1.221 30.471 31.700 -0.013 0.000 0.790 125 P HA -0.114 nan 4.420 nan 0.000 0.216 125 P C 1.633 178.865 177.300 -0.113 0.000 1.150 125 P CA 1.089 64.142 63.100 -0.077 0.000 0.837 125 P CB -0.491 31.173 31.700 -0.061 0.000 0.786 126 V N -0.085 119.725 119.914 -0.173 0.000 2.358 126 V HA -0.260 3.861 4.120 0.002 0.000 0.246 126 V C 2.745 178.652 176.094 -0.312 0.000 1.047 126 V CA 1.889 64.057 62.300 -0.220 0.000 1.035 126 V CB -1.203 30.450 31.823 -0.284 0.000 0.658 126 V HN 0.197 nan 8.190 nan 0.000 0.452 127 Q N 0.141 119.637 119.800 -0.506 0.000 2.050 127 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 127 Q C 2.300 178.288 176.000 -0.020 0.000 0.980 127 Q CA 2.158 57.761 55.803 -0.334 0.000 0.840 127 Q CB -0.339 28.311 28.738 -0.148 0.000 0.898 127 Q HN 0.595 nan 8.270 nan 0.000 0.424 128 A N 1.055 123.853 122.820 -0.037 0.000 1.903 128 A HA -0.250 4.072 4.320 0.002 0.000 0.219 128 A C 2.340 179.921 177.584 -0.005 0.000 1.191 128 A CA 2.269 54.303 52.037 -0.005 0.000 0.638 128 A CB -1.270 17.715 19.000 -0.025 0.000 0.823 128 A HN 0.622 nan 8.150 nan 0.000 0.451 129 A N -1.971 120.825 122.820 -0.040 0.000 1.902 129 A HA -0.093 4.229 4.320 0.002 0.000 0.217 129 A C 2.101 179.635 177.584 -0.083 0.000 1.181 129 A CA 1.618 53.601 52.037 -0.090 0.000 0.623 129 A CB -0.772 18.142 19.000 -0.144 0.000 0.818 129 A HN 0.611 nan 8.150 nan 0.000 0.443 130 Y N 0.131 120.436 120.300 0.008 0.000 2.373 130 Y HA -0.164 4.387 4.550 0.002 0.000 0.293 130 Y C 2.778 178.747 175.900 0.116 0.000 1.129 130 Y CA 1.510 59.674 58.100 0.106 0.000 1.226 130 Y CB 0.014 38.614 38.460 0.232 0.000 1.000 130 Y HN 0.322 nan 8.280 nan 0.000 0.549 131 Q N 0.558 120.487 119.800 0.215 0.000 2.124 131 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 131 Q C 1.934 177.991 176.000 0.095 0.000 0.977 131 Q CA 1.453 57.348 55.803 0.154 0.000 0.850 131 Q CB -0.267 28.540 28.738 0.116 0.000 0.901 131 Q HN 0.527 nan 8.270 nan 0.000 0.429 132 K N 0.002 120.429 120.400 0.045 0.000 2.057 132 K HA -0.064 4.257 4.320 0.002 0.000 0.206 132 K C 2.267 178.869 176.600 0.003 0.000 1.050 132 K CA 1.122 57.416 56.287 0.011 0.000 0.935 132 K CB -0.130 32.352 32.500 -0.029 0.000 0.715 132 K HN -0.034 nan 8.250 nan 0.000 0.439 133 V N 1.213 121.119 119.914 -0.015 0.000 2.255 133 V HA -0.254 3.868 4.120 0.002 0.000 0.247 133 V C 2.278 178.402 176.094 0.050 0.000 1.051 133 V CA 1.626 63.904 62.300 -0.036 0.000 1.018 133 V CB -0.442 31.323 31.823 -0.097 0.000 0.641 133 V HN 0.115 nan 8.190 nan 0.000 0.445 134 V N -0.041 119.976 119.914 0.171 0.000 2.332 134 V HA -0.313 3.809 4.120 0.002 0.000 0.248 134 V C 2.660 178.816 176.094 0.103 0.000 1.055 134 V CA 2.291 64.718 62.300 0.211 0.000 1.038 134 V CB -0.859 31.103 31.823 0.232 0.000 0.651 134 V HN 0.587 nan 8.190 nan 0.000 0.450 135 A N -0.214 122.650 122.820 0.073 0.000 1.898 135 A HA -0.073 4.248 4.320 0.002 0.000 0.216 135 A C 2.394 179.986 177.584 0.013 0.000 1.181 135 A CA 1.871 53.934 52.037 0.044 0.000 0.620 135 A CB -1.201 17.824 19.000 0.041 0.000 0.819 135 A HN 0.555 nan 8.150 nan 0.000 0.442 136 G N -0.534 108.266 108.800 -0.001 0.000 2.418 136 G HA2 -0.108 3.853 3.960 0.002 0.000 0.217 136 G HA3 -0.108 3.853 3.960 0.002 0.000 0.217 136 G C 1.490 176.359 174.900 -0.050 0.000 1.158 136 G CA 1.267 46.352 45.100 -0.024 0.000 0.771 136 G HN 0.323 nan 8.290 nan 0.000 0.545 137 V N 1.484 121.350 119.914 -0.079 0.000 2.343 137 V HA -0.109 4.012 4.120 0.002 0.000 0.247 137 V C 3.293 179.229 176.094 -0.264 0.000 1.051 137 V CA 1.955 64.134 62.300 -0.202 0.000 1.036 137 V CB -0.825 30.858 31.823 -0.232 0.000 0.654 137 V HN 0.477 nan 8.190 nan 0.000 0.451 138 A N 0.462 123.205 122.820 -0.129 0.000 1.877 138 A HA -0.264 4.057 4.320 0.002 0.000 0.216 138 A C 2.058 179.614 177.584 -0.047 0.000 1.186 138 A CA 2.260 54.247 52.037 -0.083 0.000 0.620 138 A CB -0.894 18.145 19.000 0.064 0.000 0.822 138 A HN 0.665 nan 8.150 nan 0.000 0.443 139 N N -0.005 118.685 118.700 -0.017 0.000 2.149 139 N HA -0.096 4.646 4.740 0.002 0.000 0.188 139 N C 1.878 177.397 175.510 0.014 0.000 1.019 139 N CA 1.065 54.123 53.050 0.014 0.000 0.857 139 N CB -0.221 38.273 38.487 0.011 0.000 0.997 139 N HN 0.520 nan 8.380 nan 0.000 0.426 140 A N 0.931 123.730 122.820 -0.036 0.000 1.897 140 A HA -0.017 4.304 4.320 0.002 0.000 0.215 140 A C 2.089 179.670 177.584 -0.005 0.000 1.181 140 A CA 0.791 52.832 52.037 0.007 0.000 0.620 140 A CB -0.579 18.462 19.000 0.068 0.000 0.821 140 A HN 0.176 nan 8.150 nan 0.000 0.443 141 L N -0.785 120.289 121.223 -0.247 0.000 2.191 141 L HA -0.176 4.165 4.340 0.002 0.000 0.212 141 L C 2.780 179.679 176.870 0.049 0.000 1.103 141 L CA 0.931 55.541 54.840 -0.383 0.000 0.769 141 L CB -0.242 41.061 42.059 -1.259 0.000 0.908 141 L HN 0.449 nan 8.230 nan 0.000 0.438 142 A N -2.056 120.842 122.820 0.130 0.000 2.178 142 A HA -0.151 4.170 4.320 0.002 0.000 0.211 142 A C 2.090 179.871 177.584 0.327 0.000 1.157 142 A CA 0.342 52.494 52.037 0.192 0.000 0.780 142 A CB -0.731 18.299 19.000 0.050 0.000 0.828 142 A HN 0.455 nan 8.150 nan 0.000 0.476 143 H N 0.483 119.659 119.070 0.175 0.000 2.352 143 H HA -0.081 4.476 4.556 0.002 0.000 0.299 143 H C 0.600 176.039 175.328 0.186 0.000 1.097 143 H CA 1.445 57.583 56.048 0.149 0.000 1.311 143 H CB 0.253 30.073 29.762 0.098 0.000 1.377 143 H HN 0.197 nan 8.280 nan 0.000 0.504 144 K N 0.724 121.208 120.400 0.141 0.000 2.437 144 K HA 0.010 4.331 4.320 0.002 0.000 0.198 144 K C -0.593 176.034 176.600 0.045 0.000 1.024 144 K CA -0.154 56.143 56.287 0.015 0.000 1.148 144 K CB -0.577 31.946 32.500 0.038 0.000 0.860 144 K HN 0.254 nan 8.250 nan 0.000 0.515 145 Y N 1.858 122.153 120.300 -0.008 0.000 2.425 145 Y HA 0.028 4.580 4.550 0.003 0.000 0.331 145 Y C 1.133 177.011 175.900 -0.036 0.000 1.157 145 Y CA 0.057 58.123 58.100 -0.056 0.000 1.372 145 Y CB 0.375 38.829 38.460 -0.010 0.000 1.253 145 Y HN 0.298 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.113 119.070 0.072 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.075 56.048 0.046 0.000 1.023 146 H CB 0.000 29.762 29.762 0.000 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496