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 3f6q_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDIFTQCREG NAVAVRLWLD NTENDLNQGD DHGFSPLHWA CREGRSAVVE DATA SEQUENCE MLIMRGARIN VMNRGDDTPL HLAASHGHRD IVQKLLQYKA DINAVNEHGN DATA SEQUENCE VPLHYACFWG QDQVAEDLVA NGALVSICNK YGEMPVDKAK APLRELLRER DATA SEQUENCE AEKMGQNLNR IPYKDTFWK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.270 176.300 -0.049 0.000 2.045 2 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 2 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 3 D N 1.342 121.696 120.400 -0.077 0.000 2.727 3 D HA 0.222 4.844 4.640 -0.029 0.000 0.264 3 D C 1.232 177.337 176.300 -0.324 0.000 1.101 3 D CA -0.692 53.231 54.000 -0.129 0.000 1.122 3 D CB 0.440 41.225 40.800 -0.025 0.000 1.390 3 D HN 0.221 nan 8.370 nan 0.000 0.606 4 I N -0.651 119.524 120.570 -0.657 0.000 2.264 4 I HA -0.132 4.021 4.170 -0.029 0.000 0.248 4 I C 1.596 177.263 176.117 -0.749 0.000 1.111 4 I CA 1.347 62.024 61.300 -1.039 0.000 1.382 4 I CB -0.442 36.337 38.000 -2.035 0.000 1.060 4 I HN 0.372 nan 8.210 nan 0.000 0.418 5 F N 0.268 120.045 119.950 -0.290 0.000 2.102 5 F HA -0.171 4.341 4.527 -0.024 0.000 0.298 5 F C 2.582 178.135 175.800 -0.412 0.000 1.105 5 F CA 1.795 59.649 58.000 -0.243 0.000 1.239 5 F CB -1.871 37.038 39.000 -0.152 0.000 0.991 5 F HN -0.033 nan 8.300 nan 0.000 0.474 6 T N -0.295 114.134 114.554 -0.208 0.000 2.746 6 T HA -0.178 4.155 4.350 -0.029 0.000 0.267 6 T C 1.945 176.515 174.700 -0.217 0.000 1.039 6 T CA 1.280 63.226 62.100 -0.257 0.000 1.142 6 T CB -0.262 68.493 68.868 -0.189 0.000 0.866 6 T HN 0.193 nan 8.240 nan 0.000 0.444 7 Q N 0.469 120.143 119.800 -0.211 0.000 2.084 7 Q HA -0.051 4.272 4.340 -0.029 0.000 0.202 7 Q C 2.755 178.669 176.000 -0.144 0.000 0.978 7 Q CA 1.032 56.731 55.803 -0.173 0.000 0.844 7 Q CB -1.128 27.492 28.738 -0.196 0.000 0.898 7 Q HN 0.556 nan 8.270 nan 0.000 0.426 8 C N 0.459 119.669 119.300 -0.150 0.000 2.446 8 C HA -0.047 4.396 4.460 -0.029 0.000 0.277 8 C C 2.763 177.741 174.990 -0.021 0.000 1.275 8 C CA 0.257 59.243 59.018 -0.053 0.000 1.727 8 C CB -0.761 26.998 27.740 0.031 0.000 2.010 8 C HN 0.489 nan 8.230 nan 0.000 0.486 9 R N 0.749 121.192 120.500 -0.096 0.000 2.096 9 R HA -0.121 4.202 4.340 -0.029 0.000 0.235 9 R C 1.879 178.117 176.300 -0.104 0.000 1.127 9 R CA 1.310 57.337 56.100 -0.121 0.000 0.968 9 R CB -0.270 29.810 30.300 -0.366 0.000 0.861 9 R HN 0.671 nan 8.270 nan 0.000 0.440 10 E N -0.924 119.205 120.200 -0.119 0.000 2.442 10 E HA 0.050 4.383 4.350 -0.029 0.000 0.195 10 E C 0.595 177.153 176.600 -0.070 0.000 1.030 10 E CA 0.354 56.696 56.400 -0.095 0.000 0.869 10 E CB 0.574 30.212 29.700 -0.103 0.000 0.857 10 E HN 0.498 nan 8.360 nan 0.000 0.505 11 G N 2.892 111.654 108.800 -0.063 0.000 2.182 11 G HA2 -0.258 3.684 3.960 -0.029 0.000 0.248 11 G HA3 -0.258 3.684 3.960 -0.029 0.000 0.248 11 G C -0.027 174.846 174.900 -0.046 0.000 1.042 11 G CA 0.159 45.229 45.100 -0.049 0.000 0.775 11 G HN 0.191 nan 8.290 nan 0.000 0.501 12 N N 0.724 119.391 118.700 -0.055 0.000 2.895 12 N HA 0.497 5.220 4.740 -0.029 0.000 0.277 12 N C 1.650 177.139 175.510 -0.035 0.000 1.185 12 N CA 0.685 53.707 53.050 -0.046 0.000 1.106 12 N CB 0.202 38.655 38.487 -0.056 0.000 1.422 12 N HN 0.554 nan 8.380 nan 0.000 0.521 13 A N 2.431 125.236 122.820 -0.024 0.000 1.940 13 A HA -0.118 4.184 4.320 -0.029 0.000 0.219 13 A C 2.045 179.628 177.584 -0.002 0.000 1.176 13 A CA 1.443 53.472 52.037 -0.014 0.000 0.631 13 A CB -0.360 18.633 19.000 -0.011 0.000 0.814 13 A HN 0.408 nan 8.150 nan 0.000 0.446 14 V N -0.278 119.635 119.914 -0.003 0.000 2.358 14 V HA -0.212 3.890 4.120 -0.029 0.000 0.246 14 V C 3.047 179.152 176.094 0.018 0.000 1.047 14 V CA 1.819 64.123 62.300 0.007 0.000 1.035 14 V CB -1.265 30.560 31.823 0.003 0.000 0.658 14 V HN 0.614 nan 8.190 nan 0.000 0.452 15 A N -0.041 122.784 122.820 0.008 0.000 1.908 15 A HA -0.172 4.131 4.320 -0.029 0.000 0.218 15 A C 2.399 180.013 177.584 0.049 0.000 1.181 15 A CA 2.186 54.234 52.037 0.019 0.000 0.627 15 A CB -0.736 18.255 19.000 -0.016 0.000 0.818 15 A HN 0.335 nan 8.150 nan 0.000 0.445 16 V N 0.311 120.234 119.914 0.014 0.000 2.343 16 V HA -0.241 3.861 4.120 -0.029 0.000 0.247 16 V C 2.735 178.901 176.094 0.121 0.000 1.051 16 V CA 2.145 64.465 62.300 0.033 0.000 1.036 16 V CB -0.844 30.969 31.823 -0.017 0.000 0.654 16 V HN 0.602 nan 8.190 nan 0.000 0.451 17 R N 0.095 120.639 120.500 0.074 0.000 2.083 17 R HA -0.141 4.182 4.340 -0.029 0.000 0.237 17 R C 2.236 178.586 176.300 0.083 0.000 1.137 17 R CA 1.827 57.968 56.100 0.069 0.000 0.951 17 R CB -0.622 29.699 30.300 0.036 0.000 0.851 17 R HN 0.478 nan 8.270 nan 0.000 0.434 18 L N -1.026 120.248 121.223 0.084 0.000 2.046 18 L HA -0.191 4.132 4.340 -0.029 0.000 0.208 18 L C 2.410 179.341 176.870 0.101 0.000 1.077 18 L CA 1.492 56.374 54.840 0.071 0.000 0.747 18 L CB -0.561 41.535 42.059 0.061 0.000 0.896 18 L HN 0.312 nan 8.230 nan 0.000 0.432 19 W N 0.623 121.900 121.300 -0.039 0.000 2.358 19 W HA -0.193 4.448 4.660 -0.030 0.000 0.303 19 W C 2.228 178.722 176.519 -0.041 0.000 1.208 19 W CA 1.340 58.656 57.345 -0.048 0.000 1.274 19 W CB -0.060 29.359 29.460 -0.069 0.000 1.138 19 W HN -0.037 nan 8.180 nan 0.000 0.515 20 L N 0.336 121.708 121.223 0.248 0.000 2.201 20 L HA -0.199 4.124 4.340 -0.029 0.000 0.212 20 L C 1.961 178.800 176.870 -0.052 0.000 1.105 20 L CA 1.258 56.155 54.840 0.094 0.000 0.775 20 L CB -0.832 41.324 42.059 0.162 0.000 0.913 20 L HN -0.113 nan 8.230 nan 0.000 0.440 21 D N -0.185 120.195 120.400 -0.034 0.000 2.221 21 D HA -0.145 4.477 4.640 -0.029 0.000 0.204 21 D C 1.013 177.249 176.300 -0.107 0.000 0.982 21 D CA 0.864 54.831 54.000 -0.054 0.000 0.857 21 D CB -0.369 40.413 40.800 -0.029 0.000 0.934 21 D HN 0.128 nan 8.370 nan 0.000 0.475 22 N N 0.611 119.201 118.700 -0.184 0.000 2.415 22 N HA -0.021 4.701 4.740 -0.029 0.000 0.250 22 N C 0.784 176.132 175.510 -0.270 0.000 1.127 22 N CA 0.146 53.059 53.050 -0.227 0.000 0.945 22 N CB 0.678 38.990 38.487 -0.292 0.000 1.196 22 N HN -0.051 nan 8.380 nan 0.000 0.499 23 T N 0.019 114.469 114.554 -0.174 0.000 3.051 23 T HA -0.016 4.317 4.350 -0.029 0.000 0.269 23 T C 1.015 175.620 174.700 -0.159 0.000 1.127 23 T CA 0.705 62.715 62.100 -0.149 0.000 1.107 23 T CB 0.056 68.870 68.868 -0.089 0.000 0.898 23 T HN 0.360 nan 8.240 nan 0.000 0.517 24 E N 1.540 121.632 120.200 -0.179 0.000 2.274 24 E HA 0.052 4.384 4.350 -0.029 0.000 0.194 24 E C 0.306 176.779 176.600 -0.212 0.000 0.996 24 E CA 0.238 56.543 56.400 -0.157 0.000 0.840 24 E CB -0.195 29.427 29.700 -0.130 0.000 0.772 24 E HN 0.576 nan 8.360 nan 0.000 0.491 25 N N 2.187 120.652 118.700 -0.390 0.000 2.508 25 N HA -0.005 4.718 4.740 -0.029 0.000 0.264 25 N C -0.334 174.979 175.510 -0.327 0.000 1.216 25 N CA 0.105 52.812 53.050 -0.573 0.000 0.943 25 N CB 0.718 38.267 38.487 -1.565 0.000 1.113 25 N HN -0.070 nan 8.380 nan 0.000 0.447 26 D N 1.746 122.103 120.400 -0.071 0.000 2.443 26 D HA 0.089 4.711 4.640 -0.029 0.000 0.221 26 D C 1.299 177.771 176.300 0.285 0.000 1.097 26 D CA -0.528 53.526 54.000 0.089 0.000 0.865 26 D CB 0.392 41.261 40.800 0.116 0.000 1.034 26 D HN 0.524 nan 8.370 nan 0.000 0.511 27 L N 1.778 123.148 121.223 0.245 0.000 2.456 27 L HA 0.072 4.394 4.340 -0.029 0.000 0.224 27 L C 0.436 177.458 176.870 0.255 0.000 1.148 27 L CA 0.967 56.028 54.840 0.368 0.000 0.825 27 L CB -0.232 41.986 42.059 0.265 0.000 0.937 27 L HN 0.135 nan 8.230 nan 0.000 0.450 28 N N -0.398 118.423 118.700 0.202 0.000 2.373 28 N HA -0.045 4.677 4.740 -0.029 0.000 0.181 28 N C 0.324 175.963 175.510 0.214 0.000 1.082 28 N CA -0.193 52.962 53.050 0.174 0.000 0.885 28 N CB 0.097 38.656 38.487 0.121 0.000 0.977 28 N HN 0.342 nan 8.380 nan 0.000 0.462 29 Q N 1.583 121.536 119.800 0.256 0.000 2.289 29 Q HA 0.210 4.533 4.340 -0.029 0.000 0.273 29 Q C 0.150 176.371 176.000 0.368 0.000 1.029 29 Q CA -0.056 55.911 55.803 0.273 0.000 0.896 29 Q CB 0.557 29.469 28.738 0.290 0.000 1.182 29 Q HN 0.236 nan 8.270 nan 0.000 0.385 30 G N 3.658 112.607 108.800 0.249 0.000 2.539 30 G HA2 0.283 4.225 3.960 -0.029 0.000 0.258 30 G HA3 0.283 4.225 3.960 -0.029 0.000 0.258 30 G C -0.428 174.496 174.900 0.041 0.000 1.202 30 G CA -0.203 45.003 45.100 0.178 0.000 0.851 30 G HN 0.894 nan 8.290 nan 0.000 0.556 31 D N -0.490 119.691 120.400 -0.364 0.000 2.289 31 D HA 0.001 4.624 4.640 -0.029 0.000 0.266 31 D C 1.302 177.457 176.300 -0.242 0.000 1.243 31 D CA 0.170 53.743 54.000 -0.712 0.000 1.019 31 D CB 0.039 40.101 40.800 -1.231 0.000 1.126 31 D HN 0.351 nan 8.370 nan 0.000 0.541 32 D N -2.044 118.224 120.400 -0.220 0.000 2.310 32 D HA -0.214 4.408 4.640 -0.029 0.000 0.212 32 D C 0.904 176.991 176.300 -0.354 0.000 0.965 32 D CA 1.261 55.118 54.000 -0.238 0.000 0.879 32 D CB -0.544 40.104 40.800 -0.253 0.000 0.921 32 D HN 0.515 nan 8.370 nan 0.000 0.510 33 H N -0.903 118.183 119.070 0.026 0.000 2.528 33 H HA 0.382 4.918 4.556 -0.034 0.000 0.282 33 H C 1.261 176.600 175.328 0.019 0.000 1.097 33 H CA 0.300 56.404 56.048 0.093 0.000 1.121 33 H CB 0.900 30.808 29.762 0.244 0.000 1.590 33 H HN 0.339 nan 8.280 nan 0.000 0.553 34 G N 1.269 110.078 108.800 0.015 0.000 2.162 34 G HA2 -0.284 3.659 3.960 -0.029 0.000 0.260 34 G HA3 -0.284 3.659 3.960 -0.029 0.000 0.260 34 G C -0.042 174.684 174.900 -0.290 0.000 0.976 34 G CA -0.294 44.733 45.100 -0.120 0.000 0.655 34 G HN 0.289 nan 8.290 nan 0.000 0.533 35 F N 2.855 122.561 119.950 -0.407 0.000 2.471 35 F HA 0.444 4.952 4.527 -0.031 0.000 0.365 35 F C 1.535 177.254 175.800 -0.135 0.000 1.095 35 F CA 0.187 57.808 58.000 -0.632 0.000 1.174 35 F CB 0.808 39.189 39.000 -1.032 0.000 1.105 35 F HN 0.277 nan 8.300 nan 0.000 0.535 36 S N 3.993 119.894 115.700 0.336 0.000 2.608 36 S HA 0.246 4.698 4.470 -0.029 0.000 0.261 36 S C -1.855 173.044 174.600 0.499 0.000 1.314 36 S CA -1.168 57.311 58.200 0.465 0.000 0.992 36 S CB 1.186 64.612 63.200 0.377 0.000 0.935 36 S HN 0.324 nan 8.310 nan 0.000 0.564 37 P HA -0.121 nan 4.420 nan 0.000 0.216 37 P C 1.662 179.098 177.300 0.227 0.000 1.153 37 P CA 0.621 63.874 63.100 0.257 0.000 0.858 37 P CB -0.060 31.645 31.700 0.008 0.000 0.789 38 L N -1.278 120.034 121.223 0.148 0.000 2.046 38 L HA -0.201 4.121 4.340 -0.029 0.000 0.208 38 L C 2.173 179.080 176.870 0.061 0.000 1.077 38 L CA 2.021 56.900 54.840 0.064 0.000 0.747 38 L CB -1.454 40.596 42.059 -0.015 0.000 0.896 38 L HN 0.043 nan 8.230 nan 0.000 0.432 39 H N -2.207 116.887 119.070 0.041 0.000 2.289 39 H HA -0.233 4.307 4.556 -0.027 0.000 0.296 39 H C 1.890 177.237 175.328 0.033 0.000 1.091 39 H CA 2.878 58.900 56.048 -0.044 0.000 1.274 39 H CB -0.454 29.175 29.762 -0.222 0.000 1.364 39 H HN 0.435 nan 8.280 nan 0.000 0.490 40 W N 0.333 121.826 121.300 0.323 0.000 2.381 40 W HA -0.130 4.514 4.660 -0.028 0.000 0.301 40 W C 2.852 179.412 176.519 0.068 0.000 1.205 40 W CA 0.759 58.210 57.345 0.175 0.000 1.285 40 W CB -0.245 29.293 29.460 0.130 0.000 1.133 40 W HN 0.180 nan 8.180 nan 0.000 0.521 41 A N -0.610 122.379 122.820 0.281 0.000 1.908 41 A HA -0.227 4.075 4.320 -0.029 0.000 0.218 41 A C 1.843 179.471 177.584 0.074 0.000 1.181 41 A CA 1.859 53.971 52.037 0.125 0.000 0.627 41 A CB -1.331 17.713 19.000 0.073 0.000 0.818 41 A HN 0.392 nan 8.150 nan 0.000 0.445 42 C N -1.530 117.828 119.300 0.097 0.000 2.466 42 C HA 0.004 4.446 4.460 -0.029 0.000 0.278 42 C C 2.765 177.844 174.990 0.147 0.000 1.288 42 C CA 0.996 60.068 59.018 0.090 0.000 1.722 42 C CB -1.206 26.582 27.740 0.080 0.000 2.017 42 C HN 0.704 nan 8.230 nan 0.000 0.488 43 R N 1.020 121.614 120.500 0.157 0.000 2.091 43 R HA -0.129 4.194 4.340 -0.029 0.000 0.238 43 R C 1.507 177.854 176.300 0.079 0.000 1.136 43 R CA 1.473 57.638 56.100 0.109 0.000 0.959 43 R CB -0.092 30.257 30.300 0.082 0.000 0.856 43 R HN 0.494 nan 8.270 nan 0.000 0.437 44 E N -1.071 119.158 120.200 0.049 0.000 2.479 44 E HA 0.101 4.433 4.350 -0.029 0.000 0.193 44 E C 0.735 177.160 176.600 -0.292 0.000 1.049 44 E CA 0.682 57.065 56.400 -0.030 0.000 0.870 44 E CB 0.915 30.620 29.700 0.009 0.000 0.944 44 E HN 0.584 nan 8.360 nan 0.000 0.492 45 G N 2.610 111.035 108.800 -0.625 0.000 2.160 45 G HA2 -0.265 3.678 3.960 -0.029 0.000 0.244 45 G HA3 -0.265 3.678 3.960 -0.029 0.000 0.244 45 G C 0.116 174.813 174.900 -0.338 0.000 1.022 45 G CA -0.265 44.257 45.100 -0.963 0.000 0.741 45 G HN 0.030 nan 8.290 nan 0.000 0.508 46 R N 1.199 121.591 120.500 -0.180 0.000 3.701 46 R HA 0.338 4.661 4.340 -0.029 0.000 0.210 46 R C 1.906 178.171 176.300 -0.058 0.000 1.598 46 R CA 0.472 56.519 56.100 -0.089 0.000 1.427 46 R CB -0.217 30.053 30.300 -0.050 0.000 1.339 46 R HN 0.646 nan 8.270 nan 0.000 0.720 47 S N 0.778 116.443 115.700 -0.058 0.000 2.372 47 S HA -0.279 4.173 4.470 -0.029 0.000 0.227 47 S C 2.002 176.593 174.600 -0.014 0.000 1.044 47 S CA 1.270 59.455 58.200 -0.025 0.000 1.050 47 S CB -0.106 63.087 63.200 -0.011 0.000 0.901 47 S HN 0.490 nan 8.310 nan 0.000 0.447 48 A N 1.270 124.080 122.820 -0.016 0.000 1.933 48 A HA 0.077 4.380 4.320 -0.029 0.000 0.218 48 A C 2.451 180.027 177.584 -0.012 0.000 1.175 48 A CA 1.630 53.660 52.037 -0.011 0.000 0.628 48 A CB -1.058 17.937 19.000 -0.009 0.000 0.814 48 A HN 0.482 nan 8.150 nan 0.000 0.444 49 V N -0.457 119.448 119.914 -0.014 0.000 2.358 49 V HA -0.203 3.899 4.120 -0.029 0.000 0.246 49 V C 2.570 178.660 176.094 -0.007 0.000 1.047 49 V CA 1.796 64.091 62.300 -0.010 0.000 1.035 49 V CB -0.685 31.131 31.823 -0.011 0.000 0.658 49 V HN 0.370 nan 8.190 nan 0.000 0.452 50 V N 0.171 120.080 119.914 -0.008 0.000 2.255 50 V HA -0.347 3.755 4.120 -0.029 0.000 0.247 50 V C 2.471 178.546 176.094 -0.032 0.000 1.051 50 V CA 2.564 64.858 62.300 -0.010 0.000 1.018 50 V CB -0.612 31.210 31.823 -0.002 0.000 0.641 50 V HN 0.699 nan 8.190 nan 0.000 0.445 51 E N -0.357 119.824 120.200 -0.032 0.000 2.058 51 E HA -0.298 4.034 4.350 -0.029 0.000 0.194 51 E C 2.279 178.835 176.600 -0.073 0.000 0.997 51 E CA 2.001 58.365 56.400 -0.059 0.000 0.801 51 E CB -0.208 29.474 29.700 -0.030 0.000 0.746 51 E HN 0.569 nan 8.360 nan 0.000 0.450 52 M N 0.367 119.944 119.600 -0.038 0.000 2.108 52 M HA -0.199 4.264 4.480 -0.029 0.000 0.261 52 M C 2.119 178.402 176.300 -0.028 0.000 1.066 52 M CA 1.435 56.719 55.300 -0.027 0.000 1.107 52 M CB -0.030 32.568 32.600 -0.004 0.000 1.356 52 M HN 0.207 nan 8.290 nan 0.000 0.406 53 L N 0.048 121.259 121.223 -0.020 0.000 2.017 53 L HA -0.235 4.087 4.340 -0.029 0.000 0.208 53 L C 2.347 179.190 176.870 -0.045 0.000 1.073 53 L CA 1.326 56.163 54.840 -0.005 0.000 0.745 53 L CB -0.593 41.473 42.059 0.012 0.000 0.894 53 L HN 0.365 nan 8.230 nan 0.000 0.432 54 I N -0.835 119.674 120.570 -0.102 0.000 2.179 54 I HA -0.309 3.844 4.170 -0.029 0.000 0.242 54 I C 2.437 178.414 176.117 -0.232 0.000 1.088 54 I CA 1.178 62.361 61.300 -0.194 0.000 1.357 54 I CB -0.222 37.583 38.000 -0.325 0.000 1.051 54 I HN 0.283 nan 8.210 nan 0.000 0.409 55 M N 0.027 119.495 119.600 -0.219 0.000 2.374 55 M HA -0.101 4.362 4.480 -0.029 0.000 0.264 55 M C 1.936 178.191 176.300 -0.076 0.000 1.067 55 M CA 1.489 56.690 55.300 -0.165 0.000 1.103 55 M CB -1.118 31.409 32.600 -0.121 0.000 1.402 55 M HN 0.219 nan 8.290 nan 0.000 0.444 56 R N -0.222 120.248 120.500 -0.051 0.000 2.317 56 R HA 0.253 4.576 4.340 -0.029 0.000 0.208 56 R C 0.892 177.187 176.300 -0.007 0.000 0.914 56 R CA 0.555 56.645 56.100 -0.016 0.000 1.060 56 R CB 0.185 30.487 30.300 0.004 0.000 1.015 56 R HN 0.546 nan 8.270 nan 0.000 0.498 57 G N 0.537 109.325 108.800 -0.020 0.000 2.143 57 G HA2 -0.226 3.716 3.960 -0.029 0.000 0.175 57 G HA3 -0.226 3.716 3.960 -0.029 0.000 0.175 57 G C 0.150 175.055 174.900 0.008 0.000 1.004 57 G CA -0.209 44.889 45.100 -0.005 0.000 0.671 57 G HN 0.434 nan 8.290 nan 0.000 0.512 58 A N 0.581 123.404 122.820 0.005 0.000 2.511 58 A HA 0.566 4.868 4.320 -0.029 0.000 0.242 58 A C 0.962 178.555 177.584 0.015 0.000 1.069 58 A CA 0.238 52.289 52.037 0.023 0.000 0.763 58 A CB 0.184 19.198 19.000 0.023 0.000 1.001 58 A HN 0.505 nan 8.150 nan 0.000 0.498 59 R N 2.222 122.739 120.500 0.028 0.000 2.489 59 R HA 0.105 4.428 4.340 -0.029 0.000 0.287 59 R C 0.627 176.929 176.300 0.004 0.000 1.053 59 R CA -0.349 55.765 56.100 0.024 0.000 1.036 59 R CB 0.404 30.725 30.300 0.034 0.000 0.966 59 R HN 0.717 nan 8.270 nan 0.000 0.432 60 I N 2.101 122.676 120.570 0.008 0.000 2.500 60 I HA -0.154 3.999 4.170 -0.029 0.000 0.252 60 I C 0.531 176.633 176.117 -0.026 0.000 1.142 60 I CA 1.286 62.583 61.300 -0.006 0.000 1.451 60 I CB -0.328 37.691 38.000 0.032 0.000 1.093 60 I HN 0.596 nan 8.210 nan 0.000 0.430 61 N N 0.590 119.288 118.700 -0.003 0.000 2.279 61 N HA 0.084 4.806 4.740 -0.029 0.000 0.226 61 N C 0.267 175.783 175.510 0.010 0.000 1.126 61 N CA -0.235 52.819 53.050 0.007 0.000 0.846 61 N CB 0.619 39.124 38.487 0.030 0.000 1.050 61 N HN 0.115 nan 8.380 nan 0.000 0.502 62 V N -0.735 119.170 119.914 -0.014 0.000 2.901 62 V HA 0.068 4.170 4.120 -0.029 0.000 0.307 62 V C 0.291 176.445 176.094 0.101 0.000 1.084 62 V CA -0.095 62.229 62.300 0.039 0.000 1.184 62 V CB 0.389 32.248 31.823 0.059 0.000 0.941 62 V HN 0.121 nan 8.190 nan 0.000 0.493 63 M N 4.034 123.712 119.600 0.129 0.000 2.383 63 M HA 0.463 4.926 4.480 -0.029 0.000 0.325 63 M C -0.070 176.189 176.300 -0.068 0.000 1.092 63 M CA -0.669 54.679 55.300 0.080 0.000 0.961 63 M CB 1.896 34.497 32.600 0.002 0.000 1.672 63 M HN 1.003 nan 8.290 nan 0.000 0.438 64 N N 1.784 120.271 118.700 -0.355 0.000 2.443 64 N HA 0.285 5.007 4.740 -0.029 0.000 0.294 64 N C 0.455 175.766 175.510 -0.332 0.000 1.289 64 N CA -0.346 52.349 53.050 -0.591 0.000 0.966 64 N CB 0.360 38.067 38.487 -1.299 0.000 1.122 64 N HN 0.541 nan 8.380 nan 0.000 0.569 65 R N -1.915 118.420 120.500 -0.274 0.000 2.152 65 R HA 0.009 4.331 4.340 -0.029 0.000 0.232 65 R C 1.262 177.480 176.300 -0.137 0.000 1.117 65 R CA 1.396 57.417 56.100 -0.132 0.000 0.981 65 R CB -0.609 29.677 30.300 -0.023 0.000 0.870 65 R HN 0.801 nan 8.270 nan 0.000 0.451 66 G N -0.693 107.991 108.800 -0.193 0.000 3.284 66 G HA2 -0.020 3.923 3.960 -0.029 0.000 0.236 66 G HA3 -0.020 3.923 3.960 -0.029 0.000 0.236 66 G C -0.464 174.310 174.900 -0.211 0.000 1.158 66 G CA -0.139 44.856 45.100 -0.175 0.000 0.774 66 G HN 0.221 nan 8.290 nan 0.000 0.545 67 D N 0.168 120.442 120.400 -0.209 0.000 3.012 67 D HA -0.115 4.507 4.640 -0.029 0.000 0.222 67 D C -0.262 175.893 176.300 -0.242 0.000 1.167 67 D CA 0.998 54.896 54.000 -0.171 0.000 0.854 67 D CB -0.941 39.789 40.800 -0.117 0.000 1.107 67 D HN 0.294 nan 8.370 nan 0.000 0.421 68 D N 0.071 120.266 120.400 -0.341 0.000 2.389 68 D HA 0.253 4.876 4.640 -0.029 0.000 0.247 68 D C 0.917 177.189 176.300 -0.046 0.000 1.128 68 D CA 0.301 54.038 54.000 -0.439 0.000 0.884 68 D CB 0.788 41.340 40.800 -0.413 0.000 1.194 68 D HN 0.226 nan 8.370 nan 0.000 0.441 69 T N -0.477 114.195 114.554 0.197 0.000 2.881 69 T HA 0.378 4.711 4.350 -0.029 0.000 0.278 69 T C -1.901 172.828 174.700 0.048 0.000 0.982 69 T CA -1.688 60.512 62.100 0.167 0.000 0.989 69 T CB 1.577 70.559 68.868 0.190 0.000 1.058 69 T HN -0.027 nan 8.240 nan 0.000 0.529 70 P HA -0.065 nan 4.420 nan 0.000 0.216 70 P C 1.632 178.944 177.300 0.021 0.000 1.150 70 P CA 0.337 63.342 63.100 -0.158 0.000 0.837 70 P CB -0.052 31.508 31.700 -0.233 0.000 0.786 71 L N -1.122 120.119 121.223 0.029 0.000 2.083 71 L HA -0.188 4.134 4.340 -0.029 0.000 0.209 71 L C 2.112 179.022 176.870 0.067 0.000 1.083 71 L CA 2.036 56.898 54.840 0.038 0.000 0.752 71 L CB -1.407 40.647 42.059 -0.009 0.000 0.899 71 L HN 0.026 nan 8.230 nan 0.000 0.433 72 H N -0.984 118.119 119.070 0.056 0.000 2.352 72 H HA -0.161 4.381 4.556 -0.024 0.000 0.299 72 H C 2.168 177.515 175.328 0.032 0.000 1.097 72 H CA 2.343 58.425 56.048 0.057 0.000 1.311 72 H CB -0.220 29.531 29.762 -0.018 0.000 1.377 72 H HN 0.301 nan 8.280 nan 0.000 0.504 73 L N -0.531 120.806 121.223 0.189 0.000 2.072 73 L HA -0.096 4.227 4.340 -0.029 0.000 0.205 73 L C 2.750 179.790 176.870 0.284 0.000 1.079 73 L CA 0.818 55.791 54.840 0.221 0.000 0.752 73 L CB -0.560 41.611 42.059 0.187 0.000 0.906 73 L HN 0.335 nan 8.230 nan 0.000 0.436 74 A N 0.262 123.214 122.820 0.220 0.000 1.902 74 A HA -0.146 4.157 4.320 -0.029 0.000 0.217 74 A C 2.532 180.224 177.584 0.180 0.000 1.181 74 A CA 1.751 53.934 52.037 0.243 0.000 0.623 74 A CB -0.600 18.511 19.000 0.186 0.000 0.818 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 A N -1.024 121.890 122.820 0.156 0.000 1.873 75 A HA -0.070 4.232 4.320 -0.029 0.000 0.215 75 A C 2.472 180.155 177.584 0.165 0.000 1.186 75 A CA 2.021 54.146 52.037 0.147 0.000 0.616 75 A CB -0.994 18.099 19.000 0.154 0.000 0.823 75 A HN 0.528 nan 8.150 nan 0.000 0.442 76 S N -1.225 114.584 115.700 0.182 0.000 2.399 76 S HA -0.173 4.280 4.470 -0.029 0.000 0.231 76 S C 1.592 176.069 174.600 -0.206 0.000 1.022 76 S CA 1.307 59.581 58.200 0.123 0.000 0.983 76 S CB -0.486 62.697 63.200 -0.028 0.000 0.803 76 S HN 0.721 nan 8.310 nan 0.000 0.480 77 H N -0.692 118.336 119.070 -0.070 0.000 2.549 77 H HA 0.284 4.821 4.556 -0.031 0.000 0.279 77 H C 1.481 176.483 175.328 -0.543 0.000 1.018 77 H CA 0.490 56.367 56.048 -0.286 0.000 1.175 77 H CB 0.177 29.821 29.762 -0.197 0.000 1.485 77 H HN 0.534 nan 8.280 nan 0.000 0.543 78 G N 1.573 110.241 108.800 -0.220 0.000 2.182 78 G HA2 -0.268 3.675 3.960 -0.029 0.000 0.248 78 G HA3 -0.268 3.675 3.960 -0.029 0.000 0.248 78 G C -0.439 174.365 174.900 -0.159 0.000 1.042 78 G CA -0.167 44.842 45.100 -0.152 0.000 0.775 78 G HN 0.599 nan 8.290 nan 0.000 0.501 79 H N -0.385 118.748 119.070 0.104 0.000 2.914 79 H HA 0.396 4.934 4.556 -0.030 0.000 0.264 79 H C 1.530 176.900 175.328 0.070 0.000 1.433 79 H CA -0.221 55.877 56.048 0.082 0.000 1.342 79 H CB 0.710 30.523 29.762 0.085 0.000 1.582 79 H HN 0.315 nan 8.280 nan 0.000 0.525 80 R N 1.932 122.524 120.500 0.153 0.000 2.081 80 R HA -0.163 4.159 4.340 -0.029 0.000 0.235 80 R C 1.475 177.832 176.300 0.096 0.000 1.131 80 R CA 2.023 58.185 56.100 0.103 0.000 0.960 80 R CB 0.101 30.447 30.300 0.077 0.000 0.856 80 R HN 0.713 nan 8.270 nan 0.000 0.436 81 D N 0.345 120.803 120.400 0.097 0.000 2.117 81 D HA -0.202 4.421 4.640 -0.029 0.000 0.197 81 D C 1.973 178.322 176.300 0.081 0.000 0.987 81 D CA 1.282 55.328 54.000 0.077 0.000 0.829 81 D CB -0.499 40.339 40.800 0.064 0.000 0.961 81 D HN 0.401 nan 8.370 nan 0.000 0.460 82 I N 0.527 121.155 120.570 0.097 0.000 2.315 82 I HA -0.221 3.931 4.170 -0.029 0.000 0.248 82 I C 2.652 178.825 176.117 0.094 0.000 1.117 82 I CA 0.519 61.873 61.300 0.090 0.000 1.404 82 I CB -0.066 37.992 38.000 0.096 0.000 1.071 82 I HN -0.098 nan 8.210 nan 0.000 0.419 83 V N 0.303 120.279 119.914 0.103 0.000 2.287 83 V HA -0.306 3.797 4.120 -0.029 0.000 0.248 83 V C 2.533 178.670 176.094 0.071 0.000 1.053 83 V CA 1.714 64.065 62.300 0.084 0.000 1.027 83 V CB -0.656 31.215 31.823 0.082 0.000 0.646 83 V HN 0.442 nan 8.190 nan 0.000 0.447 84 Q N -0.213 119.628 119.800 0.069 0.000 2.124 84 Q HA -0.216 4.106 4.340 -0.029 0.000 0.202 84 Q C 2.230 178.277 176.000 0.078 0.000 0.977 84 Q CA 1.790 57.629 55.803 0.060 0.000 0.850 84 Q CB -0.408 28.361 28.738 0.052 0.000 0.901 84 Q HN 0.630 nan 8.270 nan 0.000 0.429 85 K N 0.555 121.015 120.400 0.099 0.000 2.026 85 K HA -0.077 4.226 4.320 -0.029 0.000 0.208 85 K C 2.106 178.821 176.600 0.192 0.000 1.048 85 K CA 0.849 57.228 56.287 0.154 0.000 0.929 85 K CB -0.261 32.310 32.500 0.119 0.000 0.713 85 K HN 0.105 nan 8.250 nan 0.000 0.439 86 L N 0.422 121.719 121.223 0.124 0.000 2.046 86 L HA -0.179 4.143 4.340 -0.029 0.000 0.208 86 L C 2.283 179.216 176.870 0.106 0.000 1.077 86 L CA 1.095 56.002 54.840 0.112 0.000 0.747 86 L CB -0.405 41.694 42.059 0.066 0.000 0.896 86 L HN 0.199 nan 8.230 nan 0.000 0.432 87 L N -0.831 120.435 121.223 0.072 0.000 2.056 87 L HA -0.225 4.097 4.340 -0.029 0.000 0.207 87 L C 2.711 179.587 176.870 0.010 0.000 1.078 87 L CA 1.145 56.007 54.840 0.036 0.000 0.749 87 L CB -0.547 41.526 42.059 0.022 0.000 0.901 87 L HN 0.379 nan 8.230 nan 0.000 0.433 88 Q N 0.010 119.816 119.800 0.009 0.000 2.135 88 Q HA -0.232 4.090 4.340 -0.029 0.000 0.204 88 Q C 1.045 176.866 176.000 -0.298 0.000 0.981 88 Q CA 1.802 57.529 55.803 -0.127 0.000 0.856 88 Q CB -0.005 28.674 28.738 -0.099 0.000 0.902 88 Q HN 0.515 nan 8.270 nan 0.000 0.425 89 Y N 0.355 120.660 120.300 0.008 0.000 2.645 89 Y HA 0.164 4.697 4.550 -0.030 0.000 0.307 89 Y C -0.139 175.764 175.900 0.005 0.000 1.151 89 Y CA -0.144 57.961 58.100 0.007 0.000 1.291 89 Y CB 0.667 39.132 38.460 0.009 0.000 1.135 89 Y HN -0.015 nan 8.280 nan 0.000 0.523 90 K N -1.505 118.924 120.400 0.047 0.000 3.291 90 K HA -0.187 4.116 4.320 -0.029 0.000 0.290 90 K C 0.186 176.810 176.600 0.041 0.000 1.235 90 K CA 0.727 57.032 56.287 0.030 0.000 0.848 90 K CB -1.928 30.587 32.500 0.025 0.000 1.295 90 K HN 0.385 nan 8.250 nan 0.000 0.497 91 A N 1.446 124.296 122.820 0.050 0.000 2.531 91 A HA 0.091 4.394 4.320 -0.029 0.000 0.236 91 A C 0.432 178.027 177.584 0.019 0.000 1.062 91 A CA 0.249 52.307 52.037 0.035 0.000 0.760 91 A CB 0.259 19.278 19.000 0.033 0.000 0.995 91 A HN 0.240 nan 8.150 nan 0.000 0.501 92 D N 2.045 122.455 120.400 0.017 0.000 2.346 92 D HA 0.043 4.665 4.640 -0.029 0.000 0.260 92 D C 0.862 177.159 176.300 -0.005 0.000 1.252 92 D CA 0.021 54.028 54.000 0.011 0.000 0.895 92 D CB 0.253 41.066 40.800 0.022 0.000 1.097 92 D HN 0.446 nan 8.370 nan 0.000 0.489 93 I N 3.546 124.111 120.570 -0.009 0.000 2.676 93 I HA -0.143 4.009 4.170 -0.029 0.000 0.259 93 I C 0.643 176.741 176.117 -0.031 0.000 1.194 93 I CA 0.568 61.855 61.300 -0.021 0.000 1.473 93 I CB 0.195 38.187 38.000 -0.013 0.000 1.096 93 I HN 0.294 nan 8.210 nan 0.000 0.443 94 N N 1.515 120.207 118.700 -0.014 0.000 2.275 94 N HA 0.223 4.945 4.740 -0.029 0.000 0.236 94 N C 0.096 175.625 175.510 0.031 0.000 1.154 94 N CA 0.052 53.103 53.050 0.002 0.000 0.866 94 N CB 0.546 39.034 38.487 0.001 0.000 1.093 94 N HN 0.133 nan 8.380 nan 0.000 0.515 95 A N 1.133 123.968 122.820 0.025 0.000 2.567 95 A HA 0.232 4.534 4.320 -0.029 0.000 0.240 95 A C 0.758 178.482 177.584 0.233 0.000 1.053 95 A CA -0.085 52.018 52.037 0.110 0.000 0.755 95 A CB 0.053 19.130 19.000 0.129 0.000 0.978 95 A HN 0.123 nan 8.150 nan 0.000 0.507 96 V N 1.900 121.955 119.914 0.234 0.000 2.483 96 V HA 0.618 4.720 4.120 -0.029 0.000 0.295 96 V C 0.034 176.229 176.094 0.167 0.000 1.035 96 V CA -0.938 61.512 62.300 0.250 0.000 0.896 96 V CB 1.214 33.161 31.823 0.206 0.000 0.986 96 V HN 1.036 nan 8.190 nan 0.000 0.447 97 N N 2.863 121.616 118.700 0.087 0.000 2.514 97 N HA 0.184 4.907 4.740 -0.029 0.000 0.299 97 N C 0.947 176.394 175.510 -0.105 0.000 1.292 97 N CA -0.085 52.903 53.050 -0.103 0.000 0.963 97 N CB 0.157 38.474 38.487 -0.282 0.000 1.124 97 N HN 0.853 nan 8.380 nan 0.000 0.580 98 E N -1.807 118.276 120.200 -0.196 0.000 2.333 98 E HA -0.212 4.120 4.350 -0.029 0.000 0.198 98 E C 0.337 176.699 176.600 -0.396 0.000 1.007 98 E CA 1.180 57.406 56.400 -0.289 0.000 0.845 98 E CB -0.388 29.094 29.700 -0.363 0.000 0.766 98 E HN 0.547 nan 8.360 nan 0.000 0.507 99 H N -0.362 118.632 119.070 -0.127 0.000 2.551 99 H HA 0.221 4.765 4.556 -0.020 0.000 0.271 99 H C 1.244 176.275 175.328 -0.494 0.000 0.984 99 H CA 0.549 56.462 56.048 -0.226 0.000 1.164 99 H CB 1.165 30.915 29.762 -0.020 0.000 1.437 99 H HN 0.437 nan 8.280 nan 0.000 0.550 100 G N 1.592 110.200 108.800 -0.320 0.000 2.155 100 G HA2 -0.278 3.664 3.960 -0.029 0.000 0.257 100 G HA3 -0.278 3.664 3.960 -0.029 0.000 0.257 100 G C 0.008 174.826 174.900 -0.137 0.000 0.983 100 G CA -0.050 44.866 45.100 -0.306 0.000 0.676 100 G HN 0.279 nan 8.290 nan 0.000 0.528 101 N N 0.155 118.776 118.700 -0.133 0.000 2.514 101 N HA 0.498 5.220 4.740 -0.029 0.000 0.277 101 N C 0.749 176.460 175.510 0.335 0.000 1.126 101 N CA 0.477 53.415 53.050 -0.186 0.000 0.978 101 N CB 1.922 40.272 38.487 -0.229 0.000 1.106 101 N HN 0.787 nan 8.380 nan 0.000 0.461 102 V N 0.647 120.849 119.914 0.479 0.000 3.096 102 V HA 0.499 4.601 4.120 -0.029 0.000 0.319 102 V C -1.822 174.419 176.094 0.244 0.000 1.082 102 V CA -1.832 60.660 62.300 0.321 0.000 1.022 102 V CB 1.483 33.416 31.823 0.184 0.000 1.103 102 V HN 0.353 nan 8.190 nan 0.000 0.455 103 P HA -0.116 nan 4.420 nan 0.000 0.216 103 P C 1.768 179.177 177.300 0.182 0.000 1.150 103 P CA 1.072 64.197 63.100 0.042 0.000 0.837 103 P CB 0.041 31.672 31.700 -0.116 0.000 0.786 104 L N -1.219 120.050 121.223 0.076 0.000 2.127 104 L HA -0.199 4.123 4.340 -0.029 0.000 0.211 104 L C 2.101 178.978 176.870 0.010 0.000 1.089 104 L CA 1.977 56.833 54.840 0.026 0.000 0.757 104 L CB -1.337 40.690 42.059 -0.053 0.000 0.899 104 L HN 0.046 nan 8.230 nan 0.000 0.434 105 H N -2.350 116.701 119.070 -0.031 0.000 2.352 105 H HA -0.210 4.330 4.556 -0.026 0.000 0.299 105 H C 1.824 177.033 175.328 -0.199 0.000 1.097 105 H CA 2.721 58.658 56.048 -0.185 0.000 1.311 105 H CB -0.229 29.297 29.762 -0.394 0.000 1.377 105 H HN 0.393 nan 8.280 nan 0.000 0.504 106 Y N -0.424 120.035 120.300 0.264 0.000 2.220 106 Y HA -0.065 4.466 4.550 -0.032 0.000 0.291 106 Y C 2.633 178.712 175.900 0.298 0.000 1.129 106 Y CA 0.713 58.994 58.100 0.303 0.000 1.161 106 Y CB -0.563 38.084 38.460 0.312 0.000 0.997 106 Y HN 0.230 nan 8.280 nan 0.000 0.522 107 A N -0.648 122.369 122.820 0.328 0.000 1.908 107 A HA -0.225 4.077 4.320 -0.029 0.000 0.218 107 A C 2.323 180.008 177.584 0.167 0.000 1.181 107 A CA 1.950 54.118 52.037 0.220 0.000 0.627 107 A CB -1.465 17.618 19.000 0.138 0.000 0.818 107 A HN 0.574 nan 8.150 nan 0.000 0.445 108 C N -2.319 117.050 119.300 0.114 0.000 2.462 108 C HA -0.052 4.390 4.460 -0.029 0.000 0.278 108 C C 2.413 177.439 174.990 0.060 0.000 1.253 108 C CA 0.970 60.023 59.018 0.058 0.000 1.713 108 C CB -1.584 26.159 27.740 0.006 0.000 2.049 108 C HN 0.681 nan 8.230 nan 0.000 0.477 109 F N -0.114 119.762 119.950 -0.123 0.000 2.161 109 F HA -0.143 4.369 4.527 -0.025 0.000 0.300 109 F C 1.677 177.235 175.800 -0.403 0.000 1.089 109 F CA 1.433 59.243 58.000 -0.317 0.000 1.282 109 F CB -0.363 38.360 39.000 -0.461 0.000 1.010 109 F HN 0.363 nan 8.300 nan 0.000 0.485 110 W N 0.066 121.397 121.300 0.052 0.000 3.316 110 W HA 0.348 4.989 4.660 -0.032 0.000 0.327 110 W C 1.486 177.967 176.519 -0.062 0.000 1.232 110 W CA 0.371 57.680 57.345 -0.060 0.000 1.805 110 W CB -0.137 29.336 29.460 0.023 0.000 1.090 110 W HN 0.176 nan 8.180 nan 0.000 0.654 111 G N 1.361 110.222 108.800 0.102 0.000 2.273 111 G HA2 -0.295 3.648 3.960 -0.029 0.000 0.280 111 G HA3 -0.295 3.648 3.960 -0.029 0.000 0.280 111 G C 0.344 175.295 174.900 0.085 0.000 1.047 111 G CA -0.269 44.868 45.100 0.061 0.000 0.869 111 G HN 0.224 nan 8.290 nan 0.000 0.502 112 Q N 0.468 120.336 119.800 0.113 0.000 3.026 112 Q HA 0.194 4.517 4.340 -0.029 0.000 0.258 112 Q C 0.866 176.903 176.000 0.062 0.000 1.388 112 Q CA -0.081 55.773 55.803 0.085 0.000 1.000 112 Q CB 0.420 29.218 28.738 0.100 0.000 1.634 112 Q HN 0.456 nan 8.270 nan 0.000 0.571 113 D N 1.010 121.437 120.400 0.045 0.000 2.123 113 D HA -0.184 4.438 4.640 -0.029 0.000 0.196 113 D C 1.435 177.753 176.300 0.031 0.000 0.992 113 D CA 1.468 55.488 54.000 0.032 0.000 0.833 113 D CB 0.361 41.175 40.800 0.023 0.000 0.954 113 D HN 0.337 nan 8.370 nan 0.000 0.455 114 Q N 0.111 119.931 119.800 0.033 0.000 2.079 114 Q HA -0.035 4.288 4.340 -0.029 0.000 0.200 114 Q C 2.382 178.403 176.000 0.036 0.000 0.974 114 Q CA 0.415 56.236 55.803 0.031 0.000 0.840 114 Q CB -0.412 28.346 28.738 0.032 0.000 0.898 114 Q HN 0.138 nan 8.270 nan 0.000 0.430 115 V N 0.782 120.723 119.914 0.045 0.000 2.295 115 V HA -0.308 3.795 4.120 -0.029 0.000 0.246 115 V C 2.164 178.285 176.094 0.045 0.000 1.049 115 V CA 1.839 64.170 62.300 0.052 0.000 1.024 115 V CB -1.130 30.732 31.823 0.066 0.000 0.648 115 V HN 0.453 nan 8.190 nan 0.000 0.447 116 A N -0.353 122.494 122.820 0.045 0.000 1.883 116 A HA -0.282 4.020 4.320 -0.029 0.000 0.217 116 A C 2.151 179.746 177.584 0.017 0.000 1.186 116 A CA 2.123 54.180 52.037 0.032 0.000 0.624 116 A CB -0.534 18.484 19.000 0.029 0.000 0.822 116 A HN 0.649 nan 8.150 nan 0.000 0.444 117 E N -0.317 119.893 120.200 0.017 0.000 2.077 117 E HA -0.186 4.146 4.350 -0.029 0.000 0.193 117 E C 1.552 178.158 176.600 0.011 0.000 0.989 117 E CA 1.126 57.533 56.400 0.011 0.000 0.800 117 E CB -0.224 29.483 29.700 0.011 0.000 0.746 117 E HN 0.528 nan 8.360 nan 0.000 0.452 118 D N 0.799 121.210 120.400 0.018 0.000 2.117 118 D HA -0.142 4.481 4.640 -0.029 0.000 0.197 118 D C 2.056 178.364 176.300 0.014 0.000 0.987 118 D CA 0.803 54.814 54.000 0.018 0.000 0.829 118 D CB -0.221 40.595 40.800 0.027 0.000 0.961 118 D HN 0.131 nan 8.370 nan 0.000 0.460 119 L N 0.206 121.439 121.223 0.016 0.000 2.012 119 L HA -0.173 4.150 4.340 -0.029 0.000 0.210 119 L C 2.556 179.425 176.870 -0.002 0.000 1.073 119 L CA 0.767 55.612 54.840 0.008 0.000 0.748 119 L CB -0.444 41.621 42.059 0.010 0.000 0.891 119 L HN -0.040 nan 8.230 nan 0.000 0.431 120 V N -0.017 119.894 119.914 -0.004 0.000 2.343 120 V HA -0.274 3.829 4.120 -0.029 0.000 0.247 120 V C 2.717 178.807 176.094 -0.008 0.000 1.051 120 V CA 1.693 63.987 62.300 -0.010 0.000 1.036 120 V CB -0.897 30.918 31.823 -0.013 0.000 0.654 120 V HN 0.493 nan 8.190 nan 0.000 0.451 121 A N 0.025 122.843 122.820 -0.003 0.000 2.024 121 A HA -0.201 4.101 4.320 -0.029 0.000 0.220 121 A C 1.854 179.436 177.584 -0.004 0.000 1.164 121 A CA 1.781 53.817 52.037 -0.003 0.000 0.643 121 A CB -0.519 18.482 19.000 0.001 0.000 0.806 121 A HN 0.639 nan 8.150 nan 0.000 0.451 122 N N -1.145 117.553 118.700 -0.004 0.000 2.268 122 N HA 0.196 4.918 4.740 -0.029 0.000 0.204 122 N C 0.940 176.444 175.510 -0.009 0.000 1.124 122 N CA 0.802 53.848 53.050 -0.006 0.000 0.838 122 N CB 0.651 39.137 38.487 -0.002 0.000 0.994 122 N HN 0.612 nan 8.380 nan 0.000 0.489 123 G N 0.658 109.451 108.800 -0.011 0.000 2.176 123 G HA2 -0.262 3.681 3.960 -0.029 0.000 0.232 123 G HA3 -0.262 3.681 3.960 -0.029 0.000 0.232 123 G C 0.288 175.178 174.900 -0.017 0.000 0.986 123 G CA -0.031 45.060 45.100 -0.014 0.000 0.643 123 G HN 0.502 nan 8.290 nan 0.000 0.522 124 A N 0.811 123.620 122.820 -0.017 0.000 2.566 124 A HA 0.500 4.803 4.320 -0.029 0.000 0.245 124 A C 0.926 178.492 177.584 -0.030 0.000 1.056 124 A CA 0.375 52.399 52.037 -0.022 0.000 0.757 124 A CB 0.030 19.018 19.000 -0.020 0.000 0.979 124 A HN 0.976 nan 8.150 nan 0.000 0.508 125 L N 3.523 124.727 121.223 -0.033 0.000 2.410 125 L HA 0.121 4.443 4.340 -0.029 0.000 0.273 125 L C 1.538 178.374 176.870 -0.058 0.000 1.152 125 L CA -0.335 54.482 54.840 -0.039 0.000 0.855 125 L CB 0.927 42.966 42.059 -0.035 0.000 1.129 125 L HN 0.759 nan 8.230 nan 0.000 0.463 126 V N -1.466 118.413 119.914 -0.058 0.000 3.354 126 V HA 0.020 4.122 4.120 -0.029 0.000 0.258 126 V C 1.377 177.422 176.094 -0.081 0.000 1.159 126 V CA 0.870 63.124 62.300 -0.077 0.000 1.125 126 V CB 0.570 32.358 31.823 -0.058 0.000 0.774 126 V HN 0.782 nan 8.190 nan 0.000 0.464 127 S N 1.484 117.149 115.700 -0.057 0.000 2.557 127 S HA 0.467 4.920 4.470 -0.029 0.000 0.223 127 S C 0.709 175.290 174.600 -0.031 0.000 0.969 127 S CA -0.190 57.985 58.200 -0.042 0.000 0.927 127 S CB -0.327 62.855 63.200 -0.030 0.000 0.806 127 S HN 0.758 nan 8.310 nan 0.000 0.489 128 I N 0.087 120.637 120.570 -0.034 0.000 2.308 128 I HA 0.402 4.555 4.170 -0.029 0.000 0.293 128 I C -0.133 176.017 176.117 0.055 0.000 1.078 128 I CA -0.908 60.390 61.300 -0.004 0.000 1.292 128 I CB -0.186 37.811 38.000 -0.005 0.000 1.423 128 I HN -0.089 nan 8.210 nan 0.000 0.493 129 C N 6.559 125.894 119.300 0.059 0.000 2.679 129 C HA 0.081 4.523 4.460 -0.029 0.000 0.417 129 C C 1.207 176.277 174.990 0.135 0.000 1.302 129 C CA -0.410 58.667 59.018 0.099 0.000 1.973 129 C CB -0.743 27.035 27.740 0.065 0.000 2.715 129 C HN 0.953 nan 8.230 nan 0.000 0.628 130 N N 2.065 120.804 118.700 0.064 0.000 2.328 130 N HA 0.114 4.836 4.740 -0.029 0.000 0.277 130 N C 0.430 175.680 175.510 -0.433 0.000 1.286 130 N CA -0.372 52.553 53.050 -0.208 0.000 0.949 130 N CB 0.187 38.415 38.487 -0.431 0.000 1.136 130 N HN 0.583 nan 8.380 nan 0.000 0.550 131 K N -1.557 118.279 120.400 -0.940 0.000 2.442 131 K HA -0.074 4.228 4.320 -0.029 0.000 0.198 131 K C 0.083 176.315 176.600 -0.613 0.000 1.042 131 K CA 1.071 56.715 56.287 -1.071 0.000 0.958 131 K CB -0.311 31.479 32.500 -1.185 0.000 0.766 131 K HN 0.499 nan 8.250 nan 0.000 0.474 132 Y N -0.668 119.609 120.300 -0.039 0.000 2.584 132 Y HA 0.282 4.810 4.550 -0.037 0.000 0.254 132 Y C 1.221 177.136 175.900 0.025 0.000 1.177 132 Y CA -0.456 57.653 58.100 0.015 0.000 1.216 132 Y CB 0.506 38.946 38.460 -0.032 0.000 1.172 132 Y HN 0.126 nan 8.280 nan 0.000 0.529 133 G N 0.359 109.204 108.800 0.075 0.000 2.143 133 G HA2 -0.260 3.683 3.960 -0.029 0.000 0.249 133 G HA3 -0.260 3.683 3.960 -0.029 0.000 0.249 133 G C -0.156 174.791 174.900 0.077 0.000 0.981 133 G CA -0.196 44.956 45.100 0.086 0.000 0.665 133 G HN 0.421 nan 8.290 nan 0.000 0.528 134 E N 0.435 120.685 120.200 0.083 0.000 2.134 134 E HA 0.565 4.898 4.350 -0.029 0.000 0.278 134 E C 0.736 177.441 176.600 0.175 0.000 0.959 134 E CA -0.566 55.894 56.400 0.100 0.000 0.783 134 E CB 0.975 30.727 29.700 0.086 0.000 1.095 134 E HN 0.402 nan 8.360 nan 0.000 0.399 135 M N 3.991 123.638 119.600 0.079 0.000 2.241 135 M HA 0.121 4.584 4.480 -0.029 0.000 0.335 135 M C -1.475 174.717 176.300 -0.180 0.000 1.122 135 M CA -1.763 53.531 55.300 -0.011 0.000 1.164 135 M CB 0.540 33.119 32.600 -0.036 0.000 1.459 135 M HN 0.268 nan 8.290 nan 0.000 0.461 136 P HA -0.133 nan 4.420 nan 0.000 0.216 136 P C 1.348 178.485 177.300 -0.273 0.000 1.153 136 P CA 1.392 64.035 63.100 -0.761 0.000 0.848 136 P CB -0.422 30.859 31.700 -0.698 0.000 0.787 137 V N -2.220 117.589 119.914 -0.174 0.000 2.759 137 V HA -0.104 3.998 4.120 -0.029 0.000 0.256 137 V C 1.583 177.644 176.094 -0.055 0.000 1.080 137 V CA 1.916 64.162 62.300 -0.091 0.000 1.101 137 V CB -1.662 30.121 31.823 -0.067 0.000 0.698 137 V HN -0.052 nan 8.190 nan 0.000 0.477 138 D N 0.436 120.806 120.400 -0.049 0.000 2.363 138 D HA 0.003 4.625 4.640 -0.029 0.000 0.226 138 D C 1.768 178.071 176.300 0.005 0.000 1.020 138 D CA 0.489 54.479 54.000 -0.017 0.000 0.892 138 D CB 0.004 40.801 40.800 -0.006 0.000 0.900 138 D HN 0.406 nan 8.370 nan 0.000 0.531 139 K N 0.427 120.833 120.400 0.011 0.000 2.400 139 K HA 0.193 4.495 4.320 -0.029 0.000 0.194 139 K C 0.751 177.375 176.600 0.040 0.000 1.033 139 K CA -0.066 56.265 56.287 0.073 0.000 1.021 139 K CB 0.170 32.736 32.500 0.109 0.000 0.808 139 K HN 0.005 nan 8.250 nan 0.000 0.505 140 A N 1.558 124.375 122.820 -0.005 0.000 2.304 140 A HA 0.277 4.579 4.320 -0.029 0.000 0.271 140 A C 0.059 177.620 177.584 -0.038 0.000 1.091 140 A CA -0.405 51.615 52.037 -0.027 0.000 0.812 140 A CB 0.460 19.447 19.000 -0.022 0.000 1.056 140 A HN 0.086 nan 8.150 nan 0.000 0.489 141 K N 0.367 120.736 120.400 -0.051 0.000 2.336 141 K HA 0.248 4.551 4.320 -0.029 0.000 0.262 141 K C 1.447 178.029 176.600 -0.029 0.000 0.992 141 K CA 0.344 56.605 56.287 -0.045 0.000 0.927 141 K CB 0.482 32.954 32.500 -0.047 0.000 0.956 141 K HN 0.738 nan 8.250 nan 0.000 0.495 142 A N 3.498 126.304 122.820 -0.024 0.000 1.883 142 A HA -0.118 4.185 4.320 -0.029 0.000 0.217 142 A C -0.728 176.847 177.584 -0.015 0.000 1.186 142 A CA 1.428 53.454 52.037 -0.018 0.000 0.624 142 A CB -1.324 17.667 19.000 -0.015 0.000 0.822 142 A HN 0.597 nan 8.150 nan 0.000 0.444 143 P HA -0.147 nan 4.420 nan 0.000 0.214 143 P C 1.699 178.993 177.300 -0.010 0.000 1.163 143 P CA 0.949 64.043 63.100 -0.010 0.000 0.883 143 P CB -0.100 31.595 31.700 -0.009 0.000 0.788 144 L N -0.343 120.873 121.223 -0.011 0.000 2.083 144 L HA -0.093 4.230 4.340 -0.029 0.000 0.209 144 L C 2.539 179.401 176.870 -0.013 0.000 1.083 144 L CA 1.754 56.588 54.840 -0.009 0.000 0.752 144 L CB -0.943 41.111 42.059 -0.008 0.000 0.899 144 L HN -0.223 nan 8.230 nan 0.000 0.433 145 R N -0.398 120.092 120.500 -0.017 0.000 2.073 145 R HA -0.205 4.118 4.340 -0.029 0.000 0.234 145 R C 2.134 178.424 176.300 -0.018 0.000 1.134 145 R CA 2.021 58.109 56.100 -0.020 0.000 0.952 145 R CB -0.243 30.045 30.300 -0.020 0.000 0.850 145 R HN 0.491 nan 8.270 nan 0.000 0.433 146 E N 0.433 120.624 120.200 -0.014 0.000 2.051 146 E HA -0.223 4.110 4.350 -0.029 0.000 0.192 146 E C 1.958 178.552 176.600 -0.011 0.000 0.991 146 E CA 1.379 57.772 56.400 -0.012 0.000 0.799 146 E CB -0.200 29.494 29.700 -0.010 0.000 0.748 146 E HN 0.211 nan 8.360 nan 0.000 0.449 147 L N 0.916 122.132 121.223 -0.010 0.000 1.989 147 L HA -0.193 4.130 4.340 -0.029 0.000 0.211 147 L C 2.022 178.885 176.870 -0.010 0.000 1.071 147 L CA 1.696 56.531 54.840 -0.008 0.000 0.749 147 L CB -0.371 41.684 42.059 -0.006 0.000 0.890 147 L HN 0.137 nan 8.230 nan 0.000 0.431 148 L N -1.000 120.215 121.223 -0.013 0.000 2.131 148 L HA -0.180 4.142 4.340 -0.029 0.000 0.210 148 L C 2.786 179.644 176.870 -0.020 0.000 1.092 148 L CA 1.066 55.896 54.840 -0.017 0.000 0.759 148 L CB -0.578 41.468 42.059 -0.022 0.000 0.903 148 L HN 0.266 nan 8.230 nan 0.000 0.435 149 R N -0.327 120.161 120.500 -0.020 0.000 2.075 149 R HA -0.151 4.172 4.340 -0.029 0.000 0.232 149 R C 2.296 178.586 176.300 -0.015 0.000 1.126 149 R CA 1.052 57.141 56.100 -0.020 0.000 0.963 149 R CB -0.213 30.076 30.300 -0.019 0.000 0.858 149 R HN 0.314 nan 8.270 nan 0.000 0.435 150 E N 0.869 121.062 120.200 -0.013 0.000 2.077 150 E HA -0.188 4.144 4.350 -0.029 0.000 0.193 150 E C 1.904 178.498 176.600 -0.010 0.000 0.989 150 E CA 1.170 57.564 56.400 -0.010 0.000 0.800 150 E CB 0.128 29.823 29.700 -0.008 0.000 0.746 150 E HN 0.105 nan 8.360 nan 0.000 0.452 151 R N 0.219 120.713 120.500 -0.010 0.000 2.081 151 R HA -0.047 4.275 4.340 -0.029 0.000 0.235 151 R C 2.323 178.617 176.300 -0.011 0.000 1.131 151 R CA 1.160 57.255 56.100 -0.009 0.000 0.960 151 R CB -1.041 29.254 30.300 -0.008 0.000 0.856 151 R HN 0.229 nan 8.270 nan 0.000 0.436 152 A N 1.269 124.080 122.820 -0.014 0.000 1.902 152 A HA -0.224 4.078 4.320 -0.029 0.000 0.217 152 A C 2.159 179.734 177.584 -0.015 0.000 1.181 152 A CA 1.740 53.767 52.037 -0.017 0.000 0.623 152 A CB -0.481 18.506 19.000 -0.022 0.000 0.818 152 A HN 0.492 nan 8.150 nan 0.000 0.443 153 E N -0.331 119.861 120.200 -0.014 0.000 2.058 153 E HA -0.268 4.064 4.350 -0.029 0.000 0.194 153 E C 1.720 178.314 176.600 -0.010 0.000 0.997 153 E CA 1.636 58.029 56.400 -0.012 0.000 0.801 153 E CB -0.114 29.579 29.700 -0.011 0.000 0.746 153 E HN 0.360 nan 8.360 nan 0.000 0.450 154 K N -0.324 120.071 120.400 -0.009 0.000 2.442 154 K HA 0.009 4.311 4.320 -0.029 0.000 0.198 154 K C 1.387 177.982 176.600 -0.008 0.000 1.042 154 K CA 0.713 56.995 56.287 -0.008 0.000 0.958 154 K CB 0.162 32.658 32.500 -0.007 0.000 0.766 154 K HN 0.246 nan 8.250 nan 0.000 0.474 155 M N -0.912 118.682 119.600 -0.010 0.000 2.431 155 M HA 0.218 4.680 4.480 -0.029 0.000 0.237 155 M C 0.581 176.874 176.300 -0.011 0.000 1.130 155 M CA 0.475 55.769 55.300 -0.010 0.000 1.002 155 M CB 0.035 32.628 32.600 -0.011 0.000 1.524 155 M HN 0.317 nan 8.290 nan 0.000 0.482 156 G N 1.315 110.108 108.800 -0.011 0.000 2.136 156 G HA2 -0.228 3.714 3.960 -0.029 0.000 0.242 156 G HA3 -0.228 3.714 3.960 -0.029 0.000 0.242 156 G C 0.071 174.963 174.900 -0.014 0.000 0.989 156 G CA -0.053 45.040 45.100 -0.012 0.000 0.682 156 G HN 0.500 nan 8.290 nan 0.000 0.522 157 Q N -0.087 119.704 119.800 -0.015 0.000 2.394 157 Q HA 0.249 4.572 4.340 -0.029 0.000 0.248 157 Q C 0.292 176.282 176.000 -0.017 0.000 0.992 157 Q CA -0.339 55.454 55.803 -0.017 0.000 0.888 157 Q CB 0.633 29.359 28.738 -0.020 0.000 1.257 157 Q HN 0.294 nan 8.270 nan 0.000 0.462 158 N N 1.858 120.547 118.700 -0.018 0.000 2.434 158 N HA 0.093 4.815 4.740 -0.029 0.000 0.272 158 N C -0.371 175.128 175.510 -0.018 0.000 1.040 158 N CA 0.001 53.041 53.050 -0.017 0.000 0.956 158 N CB 0.913 39.390 38.487 -0.017 0.000 1.108 158 N HN 0.468 nan 8.380 nan 0.000 0.481 159 L N 2.490 123.704 121.223 -0.016 0.000 2.629 159 L HA 0.193 4.516 4.340 -0.029 0.000 0.230 159 L C 0.279 177.140 176.870 -0.015 0.000 1.151 159 L CA -0.151 54.679 54.840 -0.017 0.000 0.924 159 L CB -0.474 41.576 42.059 -0.016 0.000 1.137 159 L HN 0.407 nan 8.230 nan 0.000 0.457 160 N N 1.728 120.420 118.700 -0.013 0.000 2.454 160 N HA -0.022 4.700 4.740 -0.029 0.000 0.260 160 N C 0.338 175.841 175.510 -0.012 0.000 1.218 160 N CA 0.231 53.275 53.050 -0.010 0.000 0.904 160 N CB 0.458 38.939 38.487 -0.010 0.000 1.065 160 N HN 0.157 nan 8.380 nan 0.000 0.462 161 R N 2.775 123.271 120.500 -0.006 0.000 2.538 161 R HA 0.073 4.396 4.340 -0.029 0.000 0.282 161 R C -0.332 175.965 176.300 -0.005 0.000 1.009 161 R CA 0.223 56.321 56.100 -0.003 0.000 1.063 161 R CB 0.130 30.434 30.300 0.006 0.000 0.945 161 R HN 0.530 nan 8.270 nan 0.000 0.414 162 I N 8.175 128.738 120.570 -0.010 0.000 2.359 162 I HA 0.271 4.424 4.170 -0.029 0.000 0.284 162 I C -2.041 174.065 176.117 -0.018 0.000 1.018 162 I CA -2.612 58.675 61.300 -0.022 0.000 1.173 162 I CB 1.702 39.677 38.000 -0.042 0.000 1.326 162 I HN 0.464 nan 8.210 nan 0.000 0.462 163 P HA -0.069 nan 4.420 nan 0.000 0.269 163 P C -0.659 176.609 177.300 -0.054 0.000 1.209 163 P CA -0.004 63.107 63.100 0.019 0.000 0.776 163 P CB 0.347 32.082 31.700 0.060 0.000 0.876 164 Y N 2.973 123.146 120.300 -0.211 0.000 2.610 164 Y HA 0.116 4.649 4.550 -0.028 0.000 0.332 164 Y C 0.589 176.094 175.900 -0.658 0.000 1.201 164 Y CA 0.856 58.674 58.100 -0.471 0.000 1.465 164 Y CB 0.368 38.381 38.460 -0.745 0.000 1.283 164 Y HN 0.222 nan 8.280 nan 0.000 0.563 165 K N 4.218 123.843 120.400 -1.291 0.000 2.523 165 K HA 0.360 4.662 4.320 -0.029 0.000 0.257 165 K C -1.929 174.056 176.600 -1.025 0.000 0.932 165 K CA -0.730 55.007 56.287 -0.917 0.000 0.812 165 K CB 1.544 33.815 32.500 -0.382 0.000 1.326 165 K HN 0.826 nan 8.250 nan 0.000 0.433 166 D N -0.017 120.125 120.400 -0.429 0.000 2.752 166 D HA 0.192 4.815 4.640 -0.029 0.000 0.313 166 D C 0.399 176.691 176.300 -0.013 0.000 1.225 166 D CA -0.542 53.356 54.000 -0.171 0.000 0.976 166 D CB 0.697 41.493 40.800 -0.005 0.000 1.443 166 D HN 0.298 nan 8.370 nan 0.000 0.515 167 T N -0.680 113.816 114.554 -0.097 0.000 2.803 167 T HA -0.042 4.290 4.350 -0.029 0.000 0.269 167 T C 0.797 175.233 174.700 -0.440 0.000 1.052 167 T CA 1.293 63.181 62.100 -0.354 0.000 1.136 167 T CB -0.430 68.073 68.868 -0.608 0.000 0.864 167 T HN 0.383 nan 8.240 nan 0.000 0.467 168 F N -1.231 118.808 119.950 0.148 0.000 2.695 168 F HA 0.344 4.872 4.527 0.001 0.000 0.303 168 F C 1.788 177.727 175.800 0.231 0.000 1.091 168 F CA -1.328 56.765 58.000 0.154 0.000 1.300 168 F CB -0.215 38.860 39.000 0.125 0.000 1.071 168 F HN 0.214 nan 8.300 nan 0.000 0.578 169 W N 2.060 123.459 121.300 0.163 0.000 2.355 169 W HA -0.102 4.534 4.660 -0.039 0.000 0.309 169 W C 1.162 177.739 176.519 0.097 0.000 1.206 169 W CA 1.478 58.914 57.345 0.152 0.000 1.284 169 W CB 0.060 29.607 29.460 0.146 0.000 1.145 169 W HN -0.090 nan 8.180 nan 0.000 0.502 170 K N 0.000 120.502 120.400 0.169 0.000 2.780 170 K HA 0.000 4.302 4.320 -0.029 0.000 0.191 170 K CA 0.000 56.301 56.287 0.024 0.000 0.838 170 K CB 0.000 32.537 32.500 0.062 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543