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 2hbs_1_F DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA 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 0.000 176.121 176.094 0.044 0.000 1.182 1 V CA 0.000 62.314 62.300 0.024 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 H N 3.538 122.586 119.070 -0.036 0.000 2.652 2 H HA 0.514 5.070 4.556 -0.000 0.000 0.298 2 H C -1.452 173.850 175.328 -0.043 0.000 1.076 2 H CA -0.492 55.532 56.048 -0.040 0.000 1.360 2 H CB 1.002 30.745 29.762 -0.032 0.000 1.421 2 H HN 0.341 nan 8.280 nan 0.000 0.464 3 L N 4.090 125.049 121.223 -0.439 0.000 2.360 3 L HA 0.164 4.504 4.340 -0.000 0.000 0.271 3 L C 1.216 177.772 176.870 -0.523 0.000 1.057 3 L CA -0.256 54.363 54.840 -0.369 0.000 0.803 3 L CB 1.319 43.226 42.059 -0.252 0.000 1.207 3 L HN 0.605 nan 8.230 nan 0.000 0.445 4 T N 1.755 116.133 114.554 -0.292 0.000 2.874 4 T HA 0.266 4.616 4.350 -0.000 0.000 0.281 4 T C -1.570 173.036 174.700 -0.158 0.000 0.994 4 T CA -1.518 60.460 62.100 -0.204 0.000 1.015 4 T CB 1.376 70.185 68.868 -0.098 0.000 1.028 4 T HN 0.353 nan 8.240 nan 0.000 0.523 5 P HA -0.132 nan 4.420 nan 0.000 0.216 5 P C 1.563 178.820 177.300 -0.072 0.000 1.157 5 P CA 0.722 63.774 63.100 -0.080 0.000 0.880 5 P CB -0.078 31.592 31.700 -0.050 0.000 0.791 6 V N -0.136 119.742 119.914 -0.061 0.000 2.343 6 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 6 V C 2.047 178.104 176.094 -0.062 0.000 1.051 6 V CA 2.005 64.275 62.300 -0.051 0.000 1.036 6 V CB -0.839 30.961 31.823 -0.039 0.000 0.654 6 V HN 0.104 nan 8.190 nan 0.000 0.451 7 E N -0.373 119.777 120.200 -0.083 0.000 2.028 7 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 7 E C 2.360 178.889 176.600 -0.119 0.000 0.988 7 E CA 1.393 57.733 56.400 -0.099 0.000 0.799 7 E CB -0.262 29.367 29.700 -0.118 0.000 0.755 7 E HN 0.475 nan 8.360 nan 0.000 0.447 8 K N 0.732 121.052 120.400 -0.133 0.000 2.074 8 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 8 K C 2.351 178.893 176.600 -0.096 0.000 1.048 8 K CA 1.766 57.971 56.287 -0.137 0.000 0.926 8 K CB -0.097 32.322 32.500 -0.136 0.000 0.713 8 K HN 0.119 nan 8.250 nan 0.000 0.444 9 S N 0.063 115.722 115.700 -0.068 0.000 2.383 9 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 9 S C 2.192 176.784 174.600 -0.015 0.000 1.026 9 S CA 0.873 59.051 58.200 -0.036 0.000 0.981 9 S CB -0.182 63.001 63.200 -0.029 0.000 0.818 9 S HN 0.355 nan 8.310 nan 0.000 0.472 10 A N 1.687 124.494 122.820 -0.023 0.000 1.902 10 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 10 A C 2.401 180.024 177.584 0.065 0.000 1.181 10 A CA 1.580 53.624 52.037 0.011 0.000 0.623 10 A CB -1.095 17.902 19.000 -0.005 0.000 0.818 10 A HN 0.413 nan 8.150 nan 0.000 0.443 11 V N -0.427 119.469 119.914 -0.030 0.000 2.261 11 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 11 V C 2.768 178.939 176.094 0.128 0.000 1.047 11 V CA 2.522 64.758 62.300 -0.106 0.000 1.015 11 V CB -1.273 30.299 31.823 -0.418 0.000 0.642 11 V HN 0.593 nan 8.190 nan 0.000 0.446 12 T N 0.404 114.990 114.554 0.052 0.000 2.684 12 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 12 T C 2.057 176.854 174.700 0.161 0.000 1.036 12 T CA 1.775 63.940 62.100 0.108 0.000 1.148 12 T CB -0.504 68.380 68.868 0.027 0.000 0.863 12 T HN 0.570 nan 8.240 nan 0.000 0.436 13 A N 1.597 124.479 122.820 0.103 0.000 1.883 13 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 13 A C 2.301 179.937 177.584 0.086 0.000 1.186 13 A CA 1.174 53.260 52.037 0.081 0.000 0.624 13 A CB -0.848 18.178 19.000 0.043 0.000 0.822 13 A HN 0.408 nan 8.150 nan 0.000 0.444 14 L N -1.283 120.005 121.223 0.109 0.000 2.056 14 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 14 L C 2.317 179.240 176.870 0.089 0.000 1.078 14 L CA 1.826 56.657 54.840 -0.015 0.000 0.749 14 L CB -0.970 41.122 42.059 0.054 0.000 0.901 14 L HN 0.777 nan 8.230 nan 0.000 0.433 15 W N 0.944 122.334 121.300 0.150 0.000 2.374 15 W HA -0.164 4.496 4.660 0.000 0.000 0.288 15 W C 1.870 178.475 176.519 0.143 0.000 1.218 15 W CA 1.353 58.815 57.345 0.195 0.000 1.245 15 W CB -0.285 29.308 29.460 0.222 0.000 1.126 15 W HN 0.331 nan 8.180 nan 0.000 0.545 16 G N 0.370 109.282 108.800 0.186 0.000 2.586 16 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 16 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 16 G C 1.418 176.345 174.900 0.044 0.000 1.128 16 G CA 0.515 45.676 45.100 0.101 0.000 0.774 16 G HN 0.266 nan 8.290 nan 0.000 0.543 17 K N -0.492 119.940 120.400 0.053 0.000 2.355 17 K HA 0.239 4.559 4.320 -0.000 0.000 0.198 17 K C 0.127 176.813 176.600 0.143 0.000 1.039 17 K CA -0.278 56.089 56.287 0.134 0.000 1.075 17 K CB 1.297 33.950 32.500 0.254 0.000 0.870 17 K HN 0.098 nan 8.250 nan 0.000 0.540 18 V N 2.282 122.167 119.914 -0.048 0.000 2.614 18 V HA 0.016 4.136 4.120 -0.000 0.000 0.291 18 V C -0.071 175.842 176.094 -0.302 0.000 1.049 18 V CA -0.445 61.705 62.300 -0.251 0.000 1.038 18 V CB 1.053 32.412 31.823 -0.774 0.000 0.980 18 V HN 0.228 nan 8.190 nan 0.000 0.481 19 N N 2.955 121.486 118.700 -0.283 0.000 2.678 19 N HA 0.236 4.976 4.740 -0.000 0.000 0.231 19 N C 0.995 176.373 175.510 -0.219 0.000 1.038 19 N CA -0.360 52.567 53.050 -0.206 0.000 0.932 19 N CB 1.271 39.648 38.487 -0.182 0.000 1.176 19 N HN 0.578 nan 8.380 nan 0.000 0.511 20 V N 0.710 120.520 119.914 -0.174 0.000 2.370 20 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 20 V C 1.337 177.400 176.094 -0.051 0.000 1.068 20 V CA 1.745 63.996 62.300 -0.081 0.000 1.061 20 V CB -0.413 31.460 31.823 0.083 0.000 0.656 20 V HN 0.525 nan 8.190 nan 0.000 0.455 21 D N 1.052 121.422 120.400 -0.050 0.000 2.084 21 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 21 D C 2.183 178.440 176.300 -0.072 0.000 0.990 21 D CA 2.200 56.174 54.000 -0.043 0.000 0.826 21 D CB -0.361 40.418 40.800 -0.034 0.000 0.971 21 D HN 0.902 nan 8.370 nan 0.000 0.453 22 E N 0.827 120.962 120.200 -0.108 0.000 2.072 22 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 22 E C 2.017 178.524 176.600 -0.156 0.000 0.985 22 E CA 0.947 57.269 56.400 -0.130 0.000 0.801 22 E CB -0.636 28.969 29.700 -0.158 0.000 0.750 22 E HN 0.065 nan 8.360 nan 0.000 0.452 23 V N 1.069 120.864 119.914 -0.199 0.000 2.427 23 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 23 V C 2.365 178.389 176.094 -0.117 0.000 1.051 23 V CA 1.858 64.039 62.300 -0.199 0.000 1.048 23 V CB -0.870 30.795 31.823 -0.262 0.000 0.666 23 V HN 0.580 nan 8.190 nan 0.000 0.456 24 G N -0.005 108.748 108.800 -0.078 0.000 2.418 24 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 24 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 24 G C 1.623 176.488 174.900 -0.057 0.000 1.158 24 G CA 0.912 45.983 45.100 -0.047 0.000 0.771 24 G HN 0.569 nan 8.290 nan 0.000 0.545 25 G N 0.281 109.046 108.800 -0.059 0.000 2.418 25 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 25 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 25 G C 1.645 176.509 174.900 -0.060 0.000 1.158 25 G CA 1.014 46.083 45.100 -0.052 0.000 0.771 25 G HN 0.337 nan 8.290 nan 0.000 0.545 26 E N 0.758 120.913 120.200 -0.075 0.000 2.051 26 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 26 E C 2.956 179.509 176.600 -0.078 0.000 0.991 26 E CA 1.116 57.469 56.400 -0.079 0.000 0.799 26 E CB -0.394 29.251 29.700 -0.091 0.000 0.748 26 E HN 0.329 nan 8.360 nan 0.000 0.449 27 A N 0.883 123.657 122.820 -0.078 0.000 1.898 27 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 27 A C 2.240 179.793 177.584 -0.053 0.000 1.181 27 A CA 1.151 53.147 52.037 -0.068 0.000 0.620 27 A CB -0.584 18.370 19.000 -0.077 0.000 0.819 27 A HN 0.245 nan 8.150 nan 0.000 0.442 28 L N 0.015 121.204 121.223 -0.056 0.000 2.056 28 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 28 L C 2.433 179.261 176.870 -0.069 0.000 1.078 28 L CA 2.116 56.921 54.840 -0.059 0.000 0.749 28 L CB -0.958 41.058 42.059 -0.070 0.000 0.901 28 L HN 0.318 nan 8.230 nan 0.000 0.433 29 G N -0.829 107.933 108.800 -0.062 0.000 2.421 29 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 29 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 29 G C 1.735 176.595 174.900 -0.066 0.000 1.171 29 G CA 0.773 45.837 45.100 -0.059 0.000 0.775 29 G HN 0.374 nan 8.290 nan 0.000 0.543 30 R N -0.494 119.962 120.500 -0.073 0.000 2.120 30 R HA 0.002 4.341 4.340 -0.000 0.000 0.234 30 R C 2.461 178.714 176.300 -0.078 0.000 1.123 30 R CA 1.032 57.079 56.100 -0.089 0.000 0.975 30 R CB -0.481 29.760 30.300 -0.098 0.000 0.866 30 R HN 0.381 nan 8.270 nan 0.000 0.446 31 L N 0.695 121.903 121.223 -0.025 0.000 2.046 31 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 31 L C 1.777 178.645 176.870 -0.004 0.000 1.077 31 L CA 1.693 56.563 54.840 0.050 0.000 0.747 31 L CB -0.331 41.763 42.059 0.058 0.000 0.896 31 L HN 0.056 nan 8.230 nan 0.000 0.432 32 L N -1.406 119.795 121.223 -0.037 0.000 2.201 32 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 32 L C 2.279 179.098 176.870 -0.085 0.000 1.105 32 L CA 1.117 55.931 54.840 -0.044 0.000 0.775 32 L CB -0.665 41.375 42.059 -0.033 0.000 0.913 32 L HN 0.126 nan 8.230 nan 0.000 0.440 33 V N -2.160 117.688 119.914 -0.109 0.000 2.426 33 V HA -0.112 4.008 4.120 -0.000 0.000 0.242 33 V C 2.249 178.216 176.094 -0.211 0.000 1.036 33 V CA 1.002 63.226 62.300 -0.128 0.000 1.044 33 V CB -0.065 31.692 31.823 -0.110 0.000 0.688 33 V HN 0.153 nan 8.190 nan 0.000 0.462 34 V N -1.170 118.553 119.914 -0.319 0.000 2.358 34 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 34 V C 0.799 176.393 176.094 -0.834 0.000 1.047 34 V CA 1.437 63.392 62.300 -0.574 0.000 1.035 34 V CB -0.620 30.768 31.823 -0.726 0.000 0.658 34 V HN 0.624 nan 8.190 nan 0.000 0.452 35 Y N 0.457 120.497 120.300 -0.433 0.000 2.837 35 Y HA 0.388 4.938 4.550 0.000 0.000 0.356 35 Y C -1.566 173.802 175.900 -0.888 0.000 1.035 35 Y CA -2.817 54.664 58.100 -1.032 0.000 1.165 35 Y CB 0.381 38.099 38.460 -1.235 0.000 1.147 35 Y HN 0.115 nan 8.280 nan 0.000 0.628 36 P HA -0.206 nan 4.420 nan 0.000 0.220 36 P C 0.971 178.277 177.300 0.011 0.000 1.144 36 P CA 1.607 64.644 63.100 -0.104 0.000 0.800 36 P CB -0.035 31.677 31.700 0.020 0.000 0.772 37 W N 1.017 122.367 121.300 0.083 0.000 2.525 37 W HA -0.036 4.624 4.660 -0.000 0.000 0.259 37 W C 1.581 178.116 176.519 0.025 0.000 1.253 37 W CA 1.353 58.717 57.345 0.032 0.000 1.262 37 W CB -2.338 27.136 29.460 0.023 0.000 1.122 37 W HN -0.051 nan 8.180 nan 0.000 0.607 38 T N -1.852 112.655 114.554 -0.079 0.000 3.118 38 T HA -0.076 4.274 4.350 -0.000 0.000 0.260 38 T C 1.470 176.299 174.700 0.216 0.000 1.139 38 T CA 1.069 63.238 62.100 0.115 0.000 1.085 38 T CB -0.412 68.505 68.868 0.082 0.000 0.934 38 T HN 0.440 nan 8.240 nan 0.000 0.518 39 Q N 1.011 120.879 119.800 0.114 0.000 2.436 39 Q HA -0.027 4.313 4.340 -0.000 0.000 0.209 39 Q C 2.504 178.501 176.000 -0.006 0.000 0.965 39 Q CA 0.686 56.574 55.803 0.141 0.000 0.910 39 Q CB -0.234 28.551 28.738 0.078 0.000 0.980 39 Q HN 0.754 nan 8.270 nan 0.000 0.491 40 R N -0.058 120.337 120.500 -0.175 0.000 2.139 40 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 40 R C 1.055 177.028 176.300 -0.545 0.000 1.145 40 R CA 1.657 57.521 56.100 -0.392 0.000 0.976 40 R CB -0.540 29.427 30.300 -0.555 0.000 0.866 40 R HN 0.193 nan 8.270 nan 0.000 0.449 41 F N -0.208 119.525 119.950 -0.362 0.000 2.743 41 F HA 0.218 4.745 4.527 -0.000 0.000 0.297 41 F C 0.687 175.883 175.800 -1.006 0.000 1.131 41 F CA 0.076 57.652 58.000 -0.708 0.000 1.426 41 F CB 0.194 38.577 39.000 -1.029 0.000 1.116 41 F HN -0.117 nan 8.300 nan 0.000 0.583 42 F N -0.290 119.548 119.950 -0.188 0.000 2.855 42 F HA 0.263 4.790 4.527 -0.000 0.000 0.317 42 F C 1.356 176.983 175.800 -0.288 0.000 1.169 42 F CA -0.710 56.968 58.000 -0.537 0.000 1.299 42 F CB -0.735 37.788 39.000 -0.796 0.000 0.962 42 F HN -0.027 nan 8.300 nan 0.000 0.506 43 E N 0.192 120.367 120.200 -0.042 0.000 2.268 43 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 43 E C 1.987 178.649 176.600 0.102 0.000 0.995 43 E CA 1.359 57.778 56.400 0.032 0.000 0.836 43 E CB 0.008 29.705 29.700 -0.005 0.000 0.763 43 E HN 0.394 nan 8.360 nan 0.000 0.491 44 S N 0.038 115.820 115.700 0.137 0.000 2.561 44 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 44 S C 1.339 176.182 174.600 0.404 0.000 0.977 44 S CA 0.103 58.439 58.200 0.226 0.000 0.926 44 S CB -0.150 63.179 63.200 0.214 0.000 0.769 44 S HN 0.093 nan 8.310 nan 0.000 0.533 45 F N 2.824 122.838 119.950 0.106 0.000 2.748 45 F HA 0.379 4.906 4.527 -0.000 0.000 0.299 45 F C 1.927 177.763 175.800 0.059 0.000 1.154 45 F CA -0.363 57.691 58.000 0.091 0.000 1.446 45 F CB -0.949 38.120 39.000 0.116 0.000 1.112 45 F HN 0.483 nan 8.300 nan 0.000 0.584 46 G N -0.084 108.857 108.800 0.234 0.000 2.475 46 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.223 46 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.223 46 G C -0.751 174.217 174.900 0.114 0.000 1.201 46 G CA -0.397 44.784 45.100 0.134 0.000 0.962 46 G HN 0.109 nan 8.290 nan 0.000 0.586 47 D N 1.309 121.758 120.400 0.081 0.000 2.363 47 D HA 0.400 5.040 4.640 -0.000 0.000 0.263 47 D C 1.162 177.501 176.300 0.066 0.000 1.258 47 D CA 0.312 54.349 54.000 0.061 0.000 0.907 47 D CB -0.004 40.820 40.800 0.041 0.000 1.107 47 D HN 0.449 nan 8.370 nan 0.000 0.495 48 L N 2.834 124.094 121.223 0.061 0.000 3.267 48 L HA 0.066 4.406 4.340 -0.000 0.000 0.289 48 L C 1.755 178.645 176.870 0.033 0.000 1.260 48 L CA -0.143 54.729 54.840 0.054 0.000 1.034 48 L CB 0.276 42.378 42.059 0.071 0.000 1.413 48 L HN 0.302 nan 8.230 nan 0.000 0.594 49 S N -1.599 114.117 115.700 0.027 0.000 2.453 49 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 49 S C 1.005 175.611 174.600 0.009 0.000 1.005 49 S CA 0.662 58.873 58.200 0.019 0.000 0.949 49 S CB -0.337 62.873 63.200 0.018 0.000 0.774 49 S HN 0.491 nan 8.310 nan 0.000 0.510 50 T N -3.196 111.362 114.554 0.005 0.000 2.883 50 T HA 0.579 4.929 4.350 -0.000 0.000 0.296 50 T C -2.838 171.855 174.700 -0.011 0.000 1.117 50 T CA -1.763 60.335 62.100 -0.004 0.000 1.006 50 T CB 1.474 70.340 68.868 -0.004 0.000 1.191 50 T HN -0.254 nan 8.240 nan 0.000 0.508 51 P HA -0.037 nan 4.420 nan 0.000 0.216 51 P C 0.989 178.274 177.300 -0.025 0.000 1.150 51 P CA 1.001 64.082 63.100 -0.032 0.000 0.837 51 P CB 0.067 31.742 31.700 -0.040 0.000 0.786 52 D N -0.703 119.686 120.400 -0.019 0.000 2.123 52 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 52 D C 1.955 178.250 176.300 -0.008 0.000 0.976 52 D CA 1.360 55.351 54.000 -0.015 0.000 0.831 52 D CB -0.368 40.425 40.800 -0.012 0.000 0.974 52 D HN 0.080 nan 8.370 nan 0.000 0.469 53 A N 1.234 124.053 122.820 -0.002 0.000 1.877 53 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 53 A C 2.607 180.199 177.584 0.012 0.000 1.186 53 A CA 1.226 53.267 52.037 0.008 0.000 0.620 53 A CB -0.873 18.136 19.000 0.014 0.000 0.822 53 A HN 0.105 nan 8.150 nan 0.000 0.443 54 V N -0.772 119.146 119.914 0.008 0.000 2.255 54 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 54 V C 2.587 178.681 176.094 -0.001 0.000 1.051 54 V CA 2.468 64.773 62.300 0.010 0.000 1.018 54 V CB -0.658 31.161 31.823 -0.007 0.000 0.641 54 V HN 0.559 nan 8.190 nan 0.000 0.445 55 M N 0.725 120.315 119.600 -0.016 0.000 2.374 55 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 55 M C 1.740 178.029 176.300 -0.019 0.000 1.067 55 M CA 1.572 56.858 55.300 -0.024 0.000 1.103 55 M CB -0.616 31.964 32.600 -0.034 0.000 1.402 55 M HN 0.349 nan 8.290 nan 0.000 0.444 56 G N -1.171 107.622 108.800 -0.011 0.000 2.986 56 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.213 56 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.213 56 G C 0.482 175.377 174.900 -0.008 0.000 1.156 56 G CA -0.346 44.747 45.100 -0.011 0.000 0.763 56 G HN 0.364 nan 8.290 nan 0.000 0.547 57 N N 1.756 120.457 118.700 0.002 0.000 2.438 57 N HA 0.060 4.800 4.740 -0.000 0.000 0.267 57 N C -1.030 174.469 175.510 -0.019 0.000 1.222 57 N CA -1.242 51.812 53.050 0.006 0.000 0.930 57 N CB 2.041 40.555 38.487 0.046 0.000 1.083 57 N HN 0.009 nan 8.380 nan 0.000 0.476 58 P HA -0.136 nan 4.420 nan 0.000 0.220 58 P C 0.704 177.934 177.300 -0.116 0.000 1.148 58 P CA 1.126 64.189 63.100 -0.063 0.000 0.803 58 P CB 0.464 32.130 31.700 -0.056 0.000 0.782 59 K N -0.124 120.154 120.400 -0.204 0.000 2.103 59 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 59 K C 2.234 178.624 176.600 -0.349 0.000 1.052 59 K CA 0.673 56.671 56.287 -0.482 0.000 0.945 59 K CB -1.284 30.627 32.500 -0.983 0.000 0.722 59 K HN 0.107 nan 8.250 nan 0.000 0.443 60 V N 2.092 121.975 119.914 -0.051 0.000 2.343 60 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 60 V C 2.268 178.388 176.094 0.044 0.000 1.051 60 V CA 1.714 64.088 62.300 0.122 0.000 1.036 60 V CB -0.395 31.483 31.823 0.091 0.000 0.654 60 V HN 0.327 nan 8.190 nan 0.000 0.451 61 K N 0.326 120.721 120.400 -0.007 0.000 2.026 61 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 61 K C 2.328 178.923 176.600 -0.007 0.000 1.048 61 K CA 1.499 57.776 56.287 -0.016 0.000 0.929 61 K CB -0.440 32.043 32.500 -0.029 0.000 0.713 61 K HN 0.462 nan 8.250 nan 0.000 0.439 62 A N 0.940 123.750 122.820 -0.017 0.000 1.902 62 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 62 A C 1.936 179.561 177.584 0.069 0.000 1.181 62 A CA 1.713 53.751 52.037 0.003 0.000 0.623 62 A CB -0.692 18.288 19.000 -0.033 0.000 0.818 62 A HN 0.338 nan 8.150 nan 0.000 0.443 63 H N -0.352 118.725 119.070 0.013 0.000 2.462 63 H HA 0.063 4.619 4.556 -0.000 0.000 0.292 63 H C 2.079 177.458 175.328 0.085 0.000 1.049 63 H CA 1.205 57.320 56.048 0.112 0.000 1.334 63 H CB -0.406 29.524 29.762 0.280 0.000 1.404 63 H HN 0.349 nan 8.280 nan 0.000 0.544 64 G N 0.483 109.273 108.800 -0.016 0.000 2.402 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 64 G C 1.622 176.492 174.900 -0.050 0.000 1.162 64 G CA 0.867 45.929 45.100 -0.064 0.000 0.777 64 G HN 0.586 nan 8.290 nan 0.000 0.539 65 K N 0.624 121.012 120.400 -0.020 0.000 2.097 65 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 65 K C 2.189 178.805 176.600 0.028 0.000 1.050 65 K CA 1.386 57.679 56.287 0.009 0.000 0.938 65 K CB -0.191 32.316 32.500 0.012 0.000 0.718 65 K HN 0.295 nan 8.250 nan 0.000 0.442 66 K N 1.356 121.758 120.400 0.002 0.000 2.057 66 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 66 K C 1.951 178.559 176.600 0.013 0.000 1.050 66 K CA 1.187 57.489 56.287 0.024 0.000 0.935 66 K CB -0.027 32.499 32.500 0.044 0.000 0.715 66 K HN 0.075 nan 8.250 nan 0.000 0.439 67 V N 1.766 121.621 119.914 -0.098 0.000 2.295 67 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 67 V C 2.388 178.535 176.094 0.090 0.000 1.049 67 V CA 1.285 63.554 62.300 -0.051 0.000 1.024 67 V CB -0.331 31.398 31.823 -0.157 0.000 0.648 67 V HN 0.391 nan 8.190 nan 0.000 0.447 68 L N 0.518 121.800 121.223 0.098 0.000 2.217 68 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 68 L C 2.509 179.593 176.870 0.357 0.000 1.107 68 L CA 2.129 57.109 54.840 0.234 0.000 0.783 68 L CB -1.781 40.387 42.059 0.181 0.000 0.919 68 L HN 0.451 nan 8.230 nan 0.000 0.442 69 G N -0.804 108.136 108.800 0.234 0.000 2.408 69 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 69 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 69 G C 1.695 176.731 174.900 0.228 0.000 1.150 69 G CA 0.757 45.994 45.100 0.228 0.000 0.776 69 G HN 0.469 nan 8.290 nan 0.000 0.542 70 A N 0.206 123.159 122.820 0.220 0.000 1.969 70 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 70 A C 2.100 179.872 177.584 0.314 0.000 1.169 70 A CA 1.266 53.447 52.037 0.240 0.000 0.635 70 A CB -0.462 18.685 19.000 0.245 0.000 0.810 70 A HN 0.375 nan 8.150 nan 0.000 0.445 71 F N 1.270 121.311 119.950 0.153 0.000 2.134 71 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 71 F C 2.476 178.279 175.800 0.005 0.000 1.097 71 F CA 1.843 59.895 58.000 0.086 0.000 1.264 71 F CB -0.211 38.808 39.000 0.031 0.000 1.001 71 F HN 0.193 nan 8.300 nan 0.000 0.479 72 S N -0.104 115.705 115.700 0.182 0.000 2.399 72 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 72 S C 1.477 176.052 174.600 -0.042 0.000 1.022 72 S CA 1.571 59.808 58.200 0.061 0.000 0.983 72 S CB -0.507 62.940 63.200 0.412 0.000 0.803 72 S HN 0.466 nan 8.310 nan 0.000 0.480 73 D N 0.864 121.281 120.400 0.028 0.000 2.144 73 D HA -0.000 4.640 4.640 -0.000 0.000 0.200 73 D C 2.124 178.398 176.300 -0.044 0.000 0.978 73 D CA 1.145 55.155 54.000 0.017 0.000 0.833 73 D CB -0.428 40.368 40.800 -0.006 0.000 0.961 73 D HN 0.413 nan 8.370 nan 0.000 0.470 74 G N 0.124 108.854 108.800 -0.117 0.000 2.408 74 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 74 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 74 G C 1.541 176.305 174.900 -0.226 0.000 1.150 74 G CA 0.166 45.181 45.100 -0.141 0.000 0.776 74 G HN 0.247 nan 8.290 nan 0.000 0.542 75 L N 0.480 121.471 121.223 -0.386 0.000 2.191 75 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 75 L C 3.098 179.802 176.870 -0.277 0.000 1.103 75 L CA 0.832 55.428 54.840 -0.407 0.000 0.769 75 L CB -0.172 41.538 42.059 -0.582 0.000 0.908 75 L HN 0.344 nan 8.230 nan 0.000 0.438 76 A N -1.700 120.971 122.820 -0.250 0.000 2.218 76 A HA -0.050 4.270 4.320 -0.000 0.000 0.209 76 A C 0.588 177.793 177.584 -0.632 0.000 1.168 76 A CA 0.470 52.293 52.037 -0.357 0.000 0.804 76 A CB -0.435 18.371 19.000 -0.322 0.000 0.834 76 A HN 0.504 nan 8.150 nan 0.000 0.482 77 H N -1.353 117.614 119.070 -0.172 0.000 2.676 77 H HA 0.290 4.846 4.556 -0.000 0.000 0.238 77 H C 0.489 175.726 175.328 -0.152 0.000 1.276 77 H CA -0.509 55.442 56.048 -0.162 0.000 0.983 77 H CB 0.466 30.105 29.762 -0.206 0.000 2.000 77 H HN 0.161 nan 8.280 nan 0.000 0.584 78 L N 1.458 122.620 121.223 -0.101 0.000 2.450 78 L HA -0.126 4.214 4.340 -0.000 0.000 0.224 78 L C 1.699 178.538 176.870 -0.052 0.000 1.149 78 L CA 1.428 56.212 54.840 -0.093 0.000 0.816 78 L CB -0.386 41.593 42.059 -0.133 0.000 0.932 78 L HN 0.594 nan 8.230 nan 0.000 0.449 79 D N -2.469 117.908 120.400 -0.038 0.000 2.349 79 D HA -0.067 4.573 4.640 -0.000 0.000 0.215 79 D C 0.576 176.869 176.300 -0.013 0.000 1.016 79 D CA 0.214 54.203 54.000 -0.018 0.000 0.870 79 D CB -0.111 40.678 40.800 -0.018 0.000 0.917 79 D HN 0.258 nan 8.370 nan 0.000 0.524 80 N N 0.027 118.718 118.700 -0.016 0.000 2.732 80 N HA 0.122 4.862 4.740 -0.000 0.000 0.230 80 N C 0.424 175.895 175.510 -0.066 0.000 1.487 80 N CA -0.202 52.826 53.050 -0.036 0.000 0.765 80 N CB 0.020 38.487 38.487 -0.034 0.000 1.384 80 N HN -0.067 nan 8.380 nan 0.000 0.530 81 L N 0.415 121.612 121.223 -0.044 0.000 2.056 81 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 81 L C 2.067 178.948 176.870 0.019 0.000 1.078 81 L CA 0.986 55.832 54.840 0.010 0.000 0.749 81 L CB -0.070 42.039 42.059 0.083 0.000 0.901 81 L HN 0.356 nan 8.230 nan 0.000 0.433 82 K N -0.114 120.221 120.400 -0.109 0.000 2.026 82 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 82 K C 2.082 178.615 176.600 -0.111 0.000 1.048 82 K CA 1.424 57.515 56.287 -0.326 0.000 0.929 82 K CB -0.458 31.731 32.500 -0.517 0.000 0.713 82 K HN 0.388 nan 8.250 nan 0.000 0.439 83 G N 0.548 109.302 108.800 -0.076 0.000 2.402 83 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 83 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 83 G C 1.494 176.338 174.900 -0.094 0.000 1.162 83 G CA 1.161 46.237 45.100 -0.040 0.000 0.777 83 G HN 0.217 nan 8.290 nan 0.000 0.539 84 T N 0.906 115.332 114.554 -0.214 0.000 2.746 84 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 84 T C 1.674 176.115 174.700 -0.431 0.000 1.039 84 T CA 0.858 62.699 62.100 -0.432 0.000 1.142 84 T CB -0.258 68.206 68.868 -0.673 0.000 0.866 84 T HN 0.229 nan 8.240 nan 0.000 0.444 85 F N 0.901 120.835 119.950 -0.026 0.000 2.765 85 F HA 0.503 5.030 4.527 -0.000 0.000 0.302 85 F C 2.084 177.964 175.800 0.133 0.000 1.111 85 F CA -0.764 57.250 58.000 0.024 0.000 1.359 85 F CB -0.740 38.252 39.000 -0.014 0.000 1.097 85 F HN 0.083 nan 8.300 nan 0.000 0.577 86 A N 0.546 123.547 122.820 0.302 0.000 1.884 86 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 86 A C 2.440 180.100 177.584 0.126 0.000 1.197 86 A CA 2.857 55.054 52.037 0.267 0.000 0.637 86 A CB -1.378 17.735 19.000 0.187 0.000 0.827 86 A HN 0.416 nan 8.150 nan 0.000 0.450 87 T N -1.938 112.675 114.554 0.098 0.000 2.777 87 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 87 T C 1.857 176.625 174.700 0.114 0.000 1.040 87 T CA 1.362 63.505 62.100 0.071 0.000 1.141 87 T CB -0.494 68.399 68.868 0.041 0.000 0.868 87 T HN 0.270 nan 8.240 nan 0.000 0.444 88 L N 0.961 122.294 121.223 0.183 0.000 2.141 88 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 88 L C 3.170 180.235 176.870 0.325 0.000 1.094 88 L CA 1.233 56.235 54.840 0.270 0.000 0.763 88 L CB -0.518 41.729 42.059 0.313 0.000 0.908 88 L HN 0.408 nan 8.230 nan 0.000 0.437 89 S N -0.278 115.558 115.700 0.227 0.000 2.355 89 S HA -0.268 4.202 4.470 -0.000 0.000 0.222 89 S C 1.920 176.608 174.600 0.146 0.000 1.031 89 S CA 1.742 60.079 58.200 0.229 0.000 0.993 89 S CB -0.106 63.197 63.200 0.172 0.000 0.859 89 S HN 0.460 nan 8.310 nan 0.000 0.453 90 E N -0.038 120.190 120.200 0.048 0.000 2.085 90 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 90 E C 2.146 178.716 176.600 -0.049 0.000 0.994 90 E CA 1.366 57.750 56.400 -0.025 0.000 0.801 90 E CB -0.281 29.410 29.700 -0.016 0.000 0.743 90 E HN 0.526 nan 8.360 nan 0.000 0.453 91 L N 0.345 121.571 121.223 0.005 0.000 2.017 91 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 91 L C 2.085 178.873 176.870 -0.137 0.000 1.073 91 L CA 2.044 56.848 54.840 -0.060 0.000 0.745 91 L CB -0.367 41.671 42.059 -0.035 0.000 0.894 91 L HN 0.188 nan 8.230 nan 0.000 0.432 92 H N -2.059 116.998 119.070 -0.020 0.000 2.421 92 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 92 H C 2.301 177.549 175.328 -0.134 0.000 1.087 92 H CA 1.711 57.787 56.048 0.046 0.000 1.330 92 H CB -0.447 29.529 29.762 0.357 0.000 1.388 92 H HN 0.565 nan 8.280 nan 0.000 0.526 93 C N 0.218 119.293 119.300 -0.375 0.000 2.631 93 C HA -0.076 4.384 4.460 -0.000 0.000 0.283 93 C C 2.301 177.064 174.990 -0.380 0.000 1.295 93 C CA 0.904 59.470 59.018 -0.754 0.000 1.697 93 C CB -0.433 26.593 27.740 -1.191 0.000 2.128 93 C HN 0.531 nan 8.230 nan 0.000 0.503 94 D N 0.498 120.727 120.400 -0.286 0.000 2.149 94 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 94 D C 2.270 178.361 176.300 -0.347 0.000 0.972 94 D CA 1.158 55.040 54.000 -0.196 0.000 0.835 94 D CB -0.273 40.495 40.800 -0.054 0.000 0.966 94 D HN 0.566 nan 8.370 nan 0.000 0.476 95 K N 0.097 120.274 120.400 -0.371 0.000 2.190 95 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 95 K C 2.311 178.579 176.600 -0.553 0.000 1.045 95 K CA 0.173 56.231 56.287 -0.382 0.000 0.976 95 K CB -0.142 32.237 32.500 -0.201 0.000 0.849 95 K HN 0.176 nan 8.250 nan 0.000 0.468 96 L N 0.616 121.571 121.223 -0.446 0.000 2.375 96 L HA 0.077 4.417 4.340 -0.000 0.000 0.215 96 L C -0.181 176.586 176.870 -0.171 0.000 1.108 96 L CA 0.158 54.817 54.840 -0.302 0.000 0.830 96 L CB -0.657 41.225 42.059 -0.295 0.000 0.959 96 L HN 0.319 nan 8.230 nan 0.000 0.457 97 H N -0.695 118.372 119.070 -0.005 0.000 2.677 97 H HA -0.103 4.453 4.556 -0.000 0.000 0.321 97 H C -0.408 175.006 175.328 0.143 0.000 1.171 97 H CA 0.149 56.232 56.048 0.058 0.000 1.139 97 H CB -2.096 27.708 29.762 0.071 0.000 1.515 97 H HN 0.083 nan 8.280 nan 0.000 0.423 98 V N 1.561 121.562 119.914 0.146 0.000 2.348 98 V HA 0.042 4.161 4.120 -0.000 0.000 0.270 98 V C 0.925 177.053 176.094 0.057 0.000 1.037 98 V CA -0.677 61.593 62.300 -0.050 0.000 0.872 98 V CB 1.745 33.438 31.823 -0.217 0.000 1.002 98 V HN 0.318 nan 8.190 nan 0.000 0.464 99 D N 8.776 129.215 120.400 0.066 0.000 2.472 99 D HA 0.033 4.673 4.640 -0.000 0.000 0.248 99 D C -0.972 175.091 176.300 -0.396 0.000 1.174 99 D CA -1.558 52.419 54.000 -0.039 0.000 0.883 99 D CB 1.551 42.378 40.800 0.045 0.000 1.149 99 D HN 0.277 nan 8.370 nan 0.000 0.488 100 P HA -0.177 nan 4.420 nan 0.000 0.223 100 P C 0.972 177.912 177.300 -0.599 0.000 1.144 100 P CA 0.670 63.221 63.100 -0.915 0.000 0.783 100 P CB 0.379 31.699 31.700 -0.634 0.000 0.771 101 E N 1.296 121.297 120.200 -0.332 0.000 2.209 101 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 101 E C 1.619 178.107 176.600 -0.188 0.000 0.993 101 E CA 1.491 57.783 56.400 -0.179 0.000 0.819 101 E CB -1.098 28.551 29.700 -0.085 0.000 0.745 101 E HN 0.284 nan 8.360 nan 0.000 0.477 102 N N -1.033 117.488 118.700 -0.299 0.000 2.223 102 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 102 N C 1.105 176.537 175.510 -0.130 0.000 1.016 102 N CA 1.274 54.198 53.050 -0.211 0.000 0.863 102 N CB -0.193 38.161 38.487 -0.222 0.000 0.983 102 N HN 0.154 nan 8.380 nan 0.000 0.429 103 F N 1.135 121.046 119.950 -0.066 0.000 2.171 103 F HA -0.009 4.517 4.527 -0.000 0.000 0.300 103 F C 2.148 177.910 175.800 -0.063 0.000 1.090 103 F CA 0.800 58.751 58.000 -0.083 0.000 1.293 103 F CB -0.656 38.267 39.000 -0.128 0.000 1.013 103 F HN -0.025 nan 8.300 nan 0.000 0.486 104 R N 0.206 120.754 120.500 0.079 0.000 2.075 104 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 104 R C 2.262 178.558 176.300 -0.007 0.000 1.126 104 R CA 1.184 57.305 56.100 0.034 0.000 0.963 104 R CB -0.762 29.538 30.300 0.001 0.000 0.858 104 R HN 0.308 nan 8.270 nan 0.000 0.435 105 L N 0.463 121.642 121.223 -0.073 0.000 2.017 105 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 105 L C 2.433 179.272 176.870 -0.052 0.000 1.073 105 L CA 0.806 55.542 54.840 -0.173 0.000 0.745 105 L CB -0.433 41.411 42.059 -0.359 0.000 0.894 105 L HN 0.178 nan 8.230 nan 0.000 0.432 106 L N 0.256 121.481 121.223 0.004 0.000 2.083 106 L HA -0.078 4.261 4.340 -0.000 0.000 0.209 106 L C 2.368 179.247 176.870 0.015 0.000 1.083 106 L CA 2.031 56.889 54.840 0.031 0.000 0.752 106 L CB -1.055 41.042 42.059 0.062 0.000 0.899 106 L HN 0.148 nan 8.230 nan 0.000 0.433 107 G N -0.749 108.070 108.800 0.032 0.000 2.440 107 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 107 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 107 G C 1.447 176.381 174.900 0.057 0.000 1.154 107 G CA 0.915 46.039 45.100 0.040 0.000 0.767 107 G HN 0.451 nan 8.290 nan 0.000 0.552 108 N N 0.255 118.992 118.700 0.062 0.000 2.216 108 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 108 N C 2.530 178.088 175.510 0.080 0.000 1.017 108 N CA 1.471 54.572 53.050 0.085 0.000 0.861 108 N CB -0.373 38.169 38.487 0.091 0.000 0.986 108 N HN 0.355 nan 8.380 nan 0.000 0.428 109 V N -0.493 119.466 119.914 0.075 0.000 2.667 109 V HA -0.037 4.083 4.120 -0.000 0.000 0.252 109 V C 2.119 178.209 176.094 -0.006 0.000 1.065 109 V CA 0.908 63.238 62.300 0.050 0.000 1.083 109 V CB -0.665 31.198 31.823 0.068 0.000 0.692 109 V HN 0.068 nan 8.190 nan 0.000 0.468 110 L N 0.654 121.865 121.223 -0.020 0.000 2.017 110 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 110 L C 2.516 179.346 176.870 -0.067 0.000 1.073 110 L CA 2.337 57.139 54.840 -0.063 0.000 0.745 110 L CB -0.862 41.131 42.059 -0.111 0.000 0.894 110 L HN 0.201 nan 8.230 nan 0.000 0.432 111 V N -0.992 118.921 119.914 -0.000 0.000 2.332 111 V HA -0.372 3.748 4.120 -0.000 0.000 0.248 111 V C 2.670 178.714 176.094 -0.084 0.000 1.055 111 V CA 1.944 64.256 62.300 0.020 0.000 1.038 111 V CB -0.913 31.022 31.823 0.187 0.000 0.651 111 V HN 0.646 nan 8.190 nan 0.000 0.450 112 C N -0.774 118.513 119.300 -0.021 0.000 2.429 112 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 112 C C 2.750 177.696 174.990 -0.072 0.000 1.262 112 C CA 0.778 59.780 59.018 -0.026 0.000 1.733 112 C CB -0.845 26.890 27.740 -0.008 0.000 2.010 112 C HN 0.446 nan 8.230 nan 0.000 0.483 113 V N 1.007 120.865 119.914 -0.092 0.000 2.343 113 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 113 V C 2.340 178.371 176.094 -0.105 0.000 1.051 113 V CA 1.805 64.060 62.300 -0.075 0.000 1.036 113 V CB -0.617 31.151 31.823 -0.093 0.000 0.654 113 V HN 0.551 nan 8.190 nan 0.000 0.451 114 L N 0.042 121.110 121.223 -0.257 0.000 2.017 114 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 114 L C 2.776 179.374 176.870 -0.453 0.000 1.073 114 L CA 1.697 56.314 54.840 -0.373 0.000 0.745 114 L CB -0.889 40.709 42.059 -0.767 0.000 0.894 114 L HN 0.357 nan 8.230 nan 0.000 0.432 115 A N -0.916 121.500 122.820 -0.673 0.000 1.883 115 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 115 A C 2.297 179.871 177.584 -0.017 0.000 1.186 115 A CA 1.916 53.799 52.037 -0.257 0.000 0.624 115 A CB -1.110 17.893 19.000 0.005 0.000 0.822 115 A HN 0.546 nan 8.150 nan 0.000 0.444 116 H N -1.801 117.207 119.070 -0.104 0.000 2.352 116 H HA -0.242 4.314 4.556 -0.000 0.000 0.299 116 H C 2.131 177.403 175.328 -0.093 0.000 1.097 116 H CA 2.336 58.341 56.048 -0.072 0.000 1.311 116 H CB -0.118 29.602 29.762 -0.071 0.000 1.377 116 H HN 0.732 nan 8.280 nan 0.000 0.504 117 H N -0.599 118.310 119.070 -0.268 0.000 2.372 117 H HA -0.051 4.505 4.556 -0.000 0.000 0.301 117 H C 1.498 176.495 175.328 -0.551 0.000 1.065 117 H CA 1.779 57.539 56.048 -0.479 0.000 1.364 117 H CB -0.256 29.158 29.762 -0.580 0.000 1.406 117 H HN 0.211 nan 8.280 nan 0.000 0.521 118 F N -0.055 119.760 119.950 -0.225 0.000 2.754 118 F HA 0.227 4.754 4.527 -0.000 0.000 0.297 118 F C 2.049 177.793 175.800 -0.094 0.000 1.122 118 F CA 0.614 58.507 58.000 -0.177 0.000 1.400 118 F CB -0.124 38.863 39.000 -0.021 0.000 1.117 118 F HN 0.459 nan 8.300 nan 0.000 0.587 119 G N 1.786 110.612 108.800 0.043 0.000 2.622 119 G HA2 -0.532 3.428 3.960 -0.000 0.000 0.307 119 G HA3 -0.532 3.428 3.960 -0.000 0.000 0.307 119 G C 1.261 176.237 174.900 0.128 0.000 1.226 119 G CA 0.990 46.118 45.100 0.046 0.000 0.997 119 G HN 0.435 nan 8.290 nan 0.000 0.551 120 K N 0.919 121.369 120.400 0.083 0.000 2.280 120 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 120 K C 2.110 178.772 176.600 0.104 0.000 1.047 120 K CA 2.379 58.716 56.287 0.083 0.000 0.942 120 K CB -0.247 32.281 32.500 0.046 0.000 0.739 120 K HN 0.643 nan 8.250 nan 0.000 0.457 121 E N -0.360 119.923 120.200 0.139 0.000 2.204 121 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 121 E C -0.347 176.349 176.600 0.161 0.000 0.989 121 E CA 0.256 56.736 56.400 0.133 0.000 0.824 121 E CB -0.016 29.784 29.700 0.165 0.000 0.756 121 E HN 0.382 nan 8.360 nan 0.000 0.477 122 F N 2.745 122.730 119.950 0.059 0.000 2.652 122 F HA 0.072 4.599 4.527 -0.000 0.000 0.352 122 F C 0.139 175.965 175.800 0.043 0.000 1.259 122 F CA -0.234 57.791 58.000 0.041 0.000 1.249 122 F CB -0.490 38.557 39.000 0.078 0.000 1.628 122 F HN -0.176 nan 8.300 nan 0.000 0.654 123 T N 2.214 116.691 114.554 -0.128 0.000 2.813 123 T HA 0.209 4.559 4.350 -0.000 0.000 0.297 123 T C -1.588 172.986 174.700 -0.210 0.000 1.036 123 T CA -1.503 60.528 62.100 -0.114 0.000 1.044 123 T CB 1.176 70.002 68.868 -0.069 0.000 0.993 123 T HN 0.171 nan 8.240 nan 0.000 0.535 124 P HA -0.075 nan 4.420 nan 0.000 0.216 124 P C -1.203 176.026 177.300 -0.119 0.000 1.153 124 P CA 1.378 64.419 63.100 -0.099 0.000 0.858 124 P CB -0.975 30.701 31.700 -0.040 0.000 0.789 125 P HA -0.054 nan 4.420 nan 0.000 0.219 125 P C 1.576 178.810 177.300 -0.111 0.000 1.150 125 P CA 1.090 64.141 63.100 -0.083 0.000 0.814 125 P CB -0.326 31.340 31.700 -0.056 0.000 0.787 126 V N 0.982 120.789 119.914 -0.178 0.000 2.358 126 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 126 V C 3.061 179.003 176.094 -0.254 0.000 1.047 126 V CA 1.964 64.158 62.300 -0.177 0.000 1.035 126 V CB -1.358 30.330 31.823 -0.225 0.000 0.658 126 V HN 0.167 nan 8.190 nan 0.000 0.452 127 Q N 0.305 119.748 119.800 -0.595 0.000 2.061 127 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 127 Q C 2.240 178.229 176.000 -0.019 0.000 0.984 127 Q CA 2.275 57.812 55.803 -0.443 0.000 0.846 127 Q CB -0.326 28.220 28.738 -0.320 0.000 0.902 127 Q HN 0.606 nan 8.270 nan 0.000 0.421 128 A N 0.772 123.565 122.820 -0.044 0.000 1.940 128 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 128 A C 2.285 179.881 177.584 0.020 0.000 1.176 128 A CA 1.837 53.877 52.037 0.005 0.000 0.631 128 A CB -0.979 18.011 19.000 -0.017 0.000 0.814 128 A HN 0.599 nan 8.150 nan 0.000 0.446 129 A N -1.867 120.953 122.820 -0.000 0.000 1.930 129 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 129 A C 2.058 179.611 177.584 -0.052 0.000 1.175 129 A CA 1.413 53.420 52.037 -0.050 0.000 0.627 129 A CB -0.707 18.236 19.000 -0.094 0.000 0.815 129 A HN 0.573 nan 8.150 nan 0.000 0.443 130 Y N 0.129 120.466 120.300 0.063 0.000 2.373 130 Y HA -0.145 4.405 4.550 -0.000 0.000 0.293 130 Y C 2.725 178.714 175.900 0.148 0.000 1.129 130 Y CA 1.524 59.722 58.100 0.162 0.000 1.226 130 Y CB 0.088 38.743 38.460 0.325 0.000 1.000 130 Y HN 0.316 nan 8.280 nan 0.000 0.549 131 Q N 0.267 120.206 119.800 0.231 0.000 2.167 131 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 131 Q C 1.943 178.006 176.000 0.104 0.000 0.970 131 Q CA 1.163 57.065 55.803 0.165 0.000 0.855 131 Q CB -0.145 28.666 28.738 0.121 0.000 0.911 131 Q HN 0.499 nan 8.270 nan 0.000 0.438 132 K N -0.042 120.394 120.400 0.059 0.000 2.025 132 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 132 K C 2.230 178.834 176.600 0.007 0.000 1.049 132 K CA 1.024 57.323 56.287 0.019 0.000 0.933 132 K CB -0.018 32.471 32.500 -0.019 0.000 0.714 132 K HN -0.043 nan 8.250 nan 0.000 0.438 133 V N 1.027 120.931 119.914 -0.018 0.000 2.255 133 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 133 V C 2.267 178.396 176.094 0.057 0.000 1.051 133 V CA 1.575 63.849 62.300 -0.043 0.000 1.018 133 V CB -0.340 31.401 31.823 -0.138 0.000 0.641 133 V HN 0.112 nan 8.190 nan 0.000 0.445 134 V N 0.116 120.134 119.914 0.175 0.000 2.324 134 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 134 V C 2.645 178.810 176.094 0.118 0.000 1.060 134 V CA 2.265 64.698 62.300 0.222 0.000 1.042 134 V CB -0.934 31.026 31.823 0.227 0.000 0.650 134 V HN 0.589 nan 8.190 nan 0.000 0.450 135 A N -0.192 122.677 122.820 0.081 0.000 1.969 135 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 135 A C 2.361 179.958 177.584 0.021 0.000 1.169 135 A CA 1.682 53.749 52.037 0.050 0.000 0.635 135 A CB -0.963 18.064 19.000 0.045 0.000 0.810 135 A HN 0.540 nan 8.150 nan 0.000 0.445 136 G N -0.531 108.274 108.800 0.008 0.000 2.404 136 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 136 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 136 G C 1.493 176.364 174.900 -0.049 0.000 1.174 136 G CA 1.161 46.250 45.100 -0.018 0.000 0.780 136 G HN 0.282 nan 8.290 nan 0.000 0.537 137 V N 1.561 121.430 119.914 -0.075 0.000 2.343 137 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 137 V C 3.315 179.250 176.094 -0.265 0.000 1.051 137 V CA 1.988 64.158 62.300 -0.217 0.000 1.036 137 V CB -0.726 30.985 31.823 -0.186 0.000 0.654 137 V HN 0.470 nan 8.190 nan 0.000 0.451 138 A N 0.291 123.049 122.820 -0.103 0.000 1.902 138 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 138 A C 2.066 179.644 177.584 -0.011 0.000 1.181 138 A CA 1.946 53.962 52.037 -0.036 0.000 0.623 138 A CB -0.581 18.465 19.000 0.076 0.000 0.818 138 A HN 0.590 nan 8.150 nan 0.000 0.443 139 N N 0.362 119.055 118.700 -0.012 0.000 2.216 139 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 139 N C 1.857 177.383 175.510 0.026 0.000 1.017 139 N CA 1.424 54.483 53.050 0.016 0.000 0.861 139 N CB -0.523 37.971 38.487 0.010 0.000 0.986 139 N HN 0.458 nan 8.380 nan 0.000 0.428 140 A N 0.975 123.775 122.820 -0.033 0.000 1.930 140 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 140 A C 2.253 179.921 177.584 0.139 0.000 1.175 140 A CA 0.762 52.792 52.037 -0.013 0.000 0.627 140 A CB -0.559 18.461 19.000 0.034 0.000 0.815 140 A HN 0.204 nan 8.150 nan 0.000 0.443 141 L N -1.294 119.852 121.223 -0.127 0.000 2.395 141 L HA -0.022 4.318 4.340 -0.000 0.000 0.218 141 L C 2.496 179.429 176.870 0.105 0.000 1.130 141 L CA 0.708 55.413 54.840 -0.224 0.000 0.826 141 L CB -0.121 41.359 42.059 -0.965 0.000 0.941 141 L HN 0.442 nan 8.230 nan 0.000 0.451 142 A N -1.338 121.571 122.820 0.148 0.000 2.348 142 A HA -0.064 4.256 4.320 -0.000 0.000 0.224 142 A C 1.999 179.719 177.584 0.227 0.000 1.227 142 A CA -0.044 52.035 52.037 0.070 0.000 0.885 142 A CB -0.515 18.450 19.000 -0.058 0.000 0.933 142 A HN 0.534 nan 8.150 nan 0.000 0.506 143 H N -0.095 119.066 119.070 0.152 0.000 2.457 143 H HA 0.052 4.608 4.556 -0.000 0.000 0.294 143 H C 0.506 175.958 175.328 0.206 0.000 1.064 143 H CA 1.452 57.590 56.048 0.150 0.000 1.330 143 H CB -0.029 29.793 29.762 0.100 0.000 1.395 143 H HN 0.177 nan 8.280 nan 0.000 0.541 144 K N 0.671 120.974 120.400 -0.163 0.000 2.417 144 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 144 K C -0.449 176.249 176.600 0.163 0.000 1.023 144 K CA -0.342 55.877 56.287 -0.113 0.000 1.122 144 K CB -0.227 32.136 32.500 -0.228 0.000 0.850 144 K HN 0.233 nan 8.250 nan 0.000 0.521 145 Y N 1.719 122.063 120.300 0.073 0.000 2.411 145 Y HA 0.039 4.589 4.550 -0.000 0.000 0.333 145 Y C 1.125 177.099 175.900 0.124 0.000 1.186 145 Y CA -0.007 58.144 58.100 0.085 0.000 1.381 145 Y CB 0.381 38.876 38.460 0.058 0.000 1.273 145 Y HN 0.282 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.130 119.070 0.099 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.090 56.048 0.069 0.000 1.023 146 H CB 0.000 29.778 29.762 0.027 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496