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 3cf9_1_C DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV YFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAERE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.530 174.600 -0.117 0.000 1.055 10 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 10 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 11 Q N 0.978 120.563 119.800 -0.358 0.000 2.325 11 Q HA 0.650 4.992 4.340 0.003 0.000 0.262 11 Q C -1.947 173.618 176.000 -0.724 0.000 0.968 11 Q CA -0.102 55.451 55.803 -0.417 0.000 0.877 11 Q CB 1.381 29.898 28.738 -0.367 0.000 1.253 11 Q HN 0.486 nan 8.270 nan 0.000 0.448 12 F N 2.214 121.919 119.950 -0.409 0.000 2.482 12 F HA 0.461 4.989 4.527 0.002 0.000 0.331 12 F C -0.187 175.427 175.800 -0.311 0.000 1.115 12 F CA -0.620 57.211 58.000 -0.282 0.000 0.955 12 F CB 0.899 39.816 39.000 -0.138 0.000 1.136 12 F HN 0.425 nan 8.300 nan 0.000 0.452 13 F N 1.929 122.135 119.950 0.426 0.000 2.377 13 F HA 0.351 4.879 4.527 0.002 0.000 0.335 13 F C 1.509 177.369 175.800 0.099 0.000 1.099 13 F CA -0.594 57.513 58.000 0.178 0.000 1.072 13 F CB 0.300 39.365 39.000 0.109 0.000 1.417 13 F HN 0.362 nan 8.300 nan 0.000 0.495 14 I N 0.974 121.672 120.570 0.214 0.000 2.286 14 I HA -0.193 3.979 4.170 0.003 0.000 0.248 14 I C 1.958 178.120 176.117 0.075 0.000 1.115 14 I CA 1.632 62.987 61.300 0.091 0.000 1.392 14 I CB -0.546 37.484 38.000 0.051 0.000 1.065 14 I HN 0.558 nan 8.210 nan 0.000 0.418 15 E N -0.149 120.053 120.200 0.004 0.000 2.097 15 E HA -0.269 4.082 4.350 0.003 0.000 0.196 15 E C 2.093 178.716 176.600 0.038 0.000 1.000 15 E CA 2.077 58.439 56.400 -0.063 0.000 0.804 15 E CB -0.417 29.147 29.700 -0.227 0.000 0.740 15 E HN 0.697 nan 8.360 nan 0.000 0.454 16 H N -0.727 118.521 119.070 0.296 0.000 2.363 16 H HA 0.055 4.613 4.556 0.003 0.000 0.301 16 H C 1.987 177.637 175.328 0.538 0.000 1.074 16 H CA 1.130 57.471 56.048 0.489 0.000 1.354 16 H CB -0.029 29.965 29.762 0.388 0.000 1.397 16 H HN 0.094 nan 8.280 nan 0.000 0.516 17 I N 0.487 121.302 120.570 0.409 0.000 2.286 17 I HA -0.239 3.932 4.170 0.003 0.000 0.248 17 I C 1.801 178.046 176.117 0.213 0.000 1.115 17 I CA 1.054 62.510 61.300 0.260 0.000 1.392 17 I CB -0.177 37.830 38.000 0.011 0.000 1.065 17 I HN 0.221 nan 8.210 nan 0.000 0.418 18 L N 0.037 121.358 121.223 0.163 0.000 2.191 18 L HA -0.216 4.126 4.340 0.003 0.000 0.212 18 L C 2.422 179.346 176.870 0.089 0.000 1.103 18 L CA 1.305 56.210 54.840 0.107 0.000 0.769 18 L CB -0.414 41.693 42.059 0.079 0.000 0.908 18 L HN 0.325 nan 8.230 nan 0.000 0.438 19 Q N -0.842 119.041 119.800 0.138 0.000 2.389 19 Q HA -0.032 4.309 4.340 0.003 0.000 0.204 19 Q C 1.753 177.694 176.000 -0.098 0.000 0.944 19 Q CA 0.637 56.465 55.803 0.043 0.000 0.908 19 Q CB 0.446 29.246 28.738 0.103 0.000 1.002 19 Q HN 0.470 nan 8.270 nan 0.000 0.493 20 I N -0.226 120.320 120.570 -0.041 0.000 3.039 20 I HA 0.069 4.240 4.170 0.003 0.000 0.270 20 I C 0.863 176.831 176.117 -0.249 0.000 1.150 20 I CA 0.535 61.666 61.300 -0.282 0.000 1.448 20 I CB -0.183 37.657 38.000 -0.267 0.000 1.197 20 I HN 0.087 nan 8.210 nan 0.000 0.450 21 L N 3.529 124.744 121.223 -0.014 0.000 2.312 21 L HA 0.211 4.553 4.340 0.003 0.000 0.281 21 L C -1.181 175.730 176.870 0.069 0.000 1.070 21 L CA -1.194 53.685 54.840 0.066 0.000 0.805 21 L CB 0.898 43.038 42.059 0.135 0.000 1.174 21 L HN -0.054 nan 8.230 nan 0.000 0.434 22 P HA -0.051 nan 4.420 nan 0.000 0.236 22 P C 0.127 177.420 177.300 -0.012 0.000 1.177 22 P CA 0.467 63.557 63.100 -0.016 0.000 0.773 22 P CB 0.096 31.745 31.700 -0.085 0.000 0.878 23 H N 0.675 119.734 119.070 -0.018 0.000 2.972 23 H HA 0.242 4.800 4.556 0.002 0.000 0.343 23 H C 1.079 176.406 175.328 -0.001 0.000 1.054 23 H CA 0.846 56.885 56.048 -0.015 0.000 1.412 23 H CB 0.285 30.034 29.762 -0.022 0.000 1.385 23 H HN -0.069 nan 8.280 nan 0.000 0.600 24 R N 0.999 121.563 120.500 0.106 0.000 2.846 24 R HA 0.187 4.529 4.340 0.003 0.000 0.263 24 R C -1.012 175.350 176.300 0.102 0.000 1.080 24 R CA -1.286 54.872 56.100 0.097 0.000 0.961 24 R CB 0.698 31.040 30.300 0.069 0.000 1.231 24 R HN 0.642 nan 8.270 nan 0.000 0.465 25 Y N 3.612 123.921 120.300 0.016 0.000 2.712 25 Y HA 0.050 4.602 4.550 0.003 0.000 0.333 25 Y C -0.993 174.905 175.900 -0.004 0.000 1.225 25 Y CA -0.352 57.752 58.100 0.006 0.000 1.499 25 Y CB 0.599 39.061 38.460 0.002 0.000 1.288 25 Y HN 0.302 nan 8.280 nan 0.000 0.575 26 P HA 0.130 nan 4.420 nan 0.000 0.236 26 P C -0.366 176.711 177.300 -0.372 0.000 1.749 26 P CA 0.269 62.789 63.100 -0.966 0.000 0.994 26 P CB 0.311 31.370 31.700 -1.069 0.000 1.599 27 M N -0.420 119.081 119.600 -0.164 0.000 2.416 27 M HA 0.207 4.689 4.480 0.003 0.000 0.337 27 M C -0.104 176.224 176.300 0.046 0.000 1.074 27 M CA -0.609 54.661 55.300 -0.050 0.000 0.968 27 M CB 0.439 33.031 32.600 -0.015 0.000 1.472 27 M HN -0.008 nan 8.290 nan 0.000 0.539 28 L N 2.022 123.266 121.223 0.035 0.000 2.259 28 L HA 0.376 4.718 4.340 0.003 0.000 0.288 28 L C -0.166 176.704 176.870 0.001 0.000 1.051 28 L CA 0.391 55.248 54.840 0.029 0.000 0.824 28 L CB 0.171 42.272 42.059 0.071 0.000 1.206 28 L HN 0.237 nan 8.230 nan 0.000 0.429 29 L N 6.142 127.339 121.223 -0.043 0.000 3.218 29 L HA 0.407 4.749 4.340 0.003 0.000 0.279 29 L C -0.770 176.126 176.870 0.043 0.000 1.287 29 L CA -0.256 54.600 54.840 0.026 0.000 1.024 29 L CB 0.471 42.572 42.059 0.070 0.000 1.409 29 L HN 0.292 nan 8.230 nan 0.000 0.580 30 V N -1.090 118.808 119.914 -0.027 0.000 2.569 30 V HA 0.279 4.400 4.120 0.003 0.000 0.301 30 V C -0.171 175.854 176.094 -0.114 0.000 1.044 30 V CA -0.470 61.808 62.300 -0.037 0.000 0.874 30 V CB 2.190 33.930 31.823 -0.137 0.000 1.002 30 V HN 0.087 nan 8.190 nan 0.000 0.424 31 D N 2.658 122.940 120.400 -0.198 0.000 2.277 31 D HA 0.165 4.807 4.640 0.003 0.000 0.209 31 D C 0.822 176.931 176.300 -0.319 0.000 0.970 31 D CA 0.660 54.516 54.000 -0.241 0.000 0.874 31 D CB 0.832 41.471 40.800 -0.268 0.000 0.982 31 D HN 0.443 nan 8.370 nan 0.000 0.504 32 R N 0.151 120.349 120.500 -0.503 0.000 2.604 32 R HA 0.282 4.623 4.340 0.003 0.000 0.261 32 R C -1.747 174.323 176.300 -0.384 0.000 1.080 32 R CA -0.541 55.280 56.100 -0.464 0.000 0.917 32 R CB 1.652 31.615 30.300 -0.562 0.000 1.252 32 R HN -0.213 nan 8.270 nan 0.000 0.456 33 I N 3.474 123.869 120.570 -0.293 0.000 2.321 33 I HA 0.203 4.375 4.170 0.003 0.000 0.291 33 I C 1.426 177.478 176.117 -0.110 0.000 0.998 33 I CA -0.331 60.859 61.300 -0.183 0.000 1.227 33 I CB 1.253 39.138 38.000 -0.191 0.000 1.368 33 I HN 0.871 nan 8.210 nan 0.000 0.466 34 T N 1.454 115.986 114.554 -0.037 0.000 3.023 34 T HA 0.290 4.642 4.350 0.003 0.000 0.249 34 T C 0.500 175.195 174.700 -0.007 0.000 1.050 34 T CA 0.085 62.169 62.100 -0.026 0.000 1.088 34 T CB 0.462 69.346 68.868 0.027 0.000 0.946 34 T HN 0.574 nan 8.240 nan 0.000 0.480 35 E N 0.331 120.540 120.200 0.015 0.000 2.290 35 E HA 0.639 4.990 4.350 0.003 0.000 0.274 35 E C -2.173 174.480 176.600 0.087 0.000 0.889 35 E CA -0.843 55.583 56.400 0.043 0.000 0.760 35 E CB 2.688 32.404 29.700 0.026 0.000 1.206 35 E HN 0.122 nan 8.360 nan 0.000 0.419 36 L N 2.390 123.694 121.223 0.135 0.000 2.476 36 L HA 0.346 4.687 4.340 0.003 0.000 0.269 36 L C -1.689 175.268 176.870 0.145 0.000 0.965 36 L CA -0.107 54.836 54.840 0.172 0.000 0.845 36 L CB 1.971 44.212 42.059 0.303 0.000 1.259 36 L HN 0.513 nan 8.230 nan 0.000 0.403 37 Q N 3.729 123.600 119.800 0.117 0.000 2.394 37 Q HA 0.749 5.090 4.340 0.003 0.000 0.261 37 Q C -0.419 175.640 176.000 0.098 0.000 1.023 37 Q CA -0.486 55.376 55.803 0.098 0.000 0.720 37 Q CB 1.809 30.597 28.738 0.084 0.000 1.241 37 Q HN 0.885 nan 8.270 nan 0.000 0.483 38 A N 3.515 126.391 122.820 0.093 0.000 2.591 38 A HA -0.063 4.259 4.320 0.003 0.000 0.244 38 A C 0.315 177.961 177.584 0.103 0.000 1.031 38 A CA 1.144 53.231 52.037 0.083 0.000 0.767 38 A CB -0.406 18.633 19.000 0.065 0.000 0.942 38 A HN 1.132 nan 8.150 nan 0.000 0.514 39 N N 0.333 119.123 118.700 0.151 0.000 2.936 39 N HA -0.261 4.481 4.740 0.003 0.000 0.236 39 N C 0.803 176.414 175.510 0.169 0.000 0.930 39 N CA 2.063 55.238 53.050 0.209 0.000 0.966 39 N CB -0.883 37.690 38.487 0.144 0.000 1.090 39 N HN 0.846 nan 8.380 nan 0.000 0.592 40 Q N -0.589 119.293 119.800 0.137 0.000 2.618 40 Q HA 0.259 4.601 4.340 0.003 0.000 0.209 40 Q C -0.059 176.011 176.000 0.116 0.000 0.797 40 Q CA 0.478 56.349 55.803 0.112 0.000 0.888 40 Q CB 0.716 29.505 28.738 0.085 0.000 1.244 40 Q HN 0.381 nan 8.270 nan 0.000 0.626 41 K N -0.252 120.213 120.400 0.108 0.000 2.575 41 K HA 0.530 4.852 4.320 0.003 0.000 0.279 41 K C -1.819 174.837 176.600 0.094 0.000 0.969 41 K CA -0.679 55.670 56.287 0.103 0.000 0.868 41 K CB 1.759 34.318 32.500 0.098 0.000 1.457 41 K HN 0.121 nan 8.250 nan 0.000 0.426 42 I N 2.050 122.670 120.570 0.084 0.000 2.533 42 I HA 0.400 4.571 4.170 0.003 0.000 0.290 42 I C -1.627 174.496 176.117 0.010 0.000 1.056 42 I CA -1.045 60.292 61.300 0.063 0.000 1.057 42 I CB 2.127 40.172 38.000 0.074 0.000 1.240 42 I HN 0.496 nan 8.210 nan 0.000 0.423 43 V N 7.340 127.233 119.914 -0.036 0.000 2.384 43 V HA 0.897 5.019 4.120 0.003 0.000 0.287 43 V C 0.043 176.093 176.094 -0.075 0.000 1.020 43 V CA -0.227 61.977 62.300 -0.160 0.000 0.850 43 V CB 0.982 32.666 31.823 -0.231 0.000 0.987 43 V HN 0.851 nan 8.190 nan 0.000 0.436 44 A N 4.697 127.496 122.820 -0.034 0.000 2.564 44 A HA 1.051 5.373 4.320 0.003 0.000 0.288 44 A C -1.513 176.149 177.584 0.131 0.000 1.164 44 A CA -0.623 51.435 52.037 0.035 0.000 0.712 44 A CB 2.212 21.218 19.000 0.010 0.000 1.303 44 A HN 1.367 nan 8.150 nan 0.000 0.418 45 Y N -1.127 119.139 120.300 -0.058 0.000 2.638 45 Y HA 0.799 5.351 4.550 0.003 0.000 0.335 45 Y C -1.030 174.815 175.900 -0.092 0.000 1.155 45 Y CA -1.025 56.967 58.100 -0.182 0.000 1.046 45 Y CB 1.472 39.816 38.460 -0.195 0.000 1.303 45 Y HN 0.694 nan 8.280 nan 0.000 0.460 46 K N 2.517 122.874 120.400 -0.072 0.000 2.426 46 K HA 0.392 4.713 4.320 0.003 0.000 0.254 46 K C -1.434 175.166 176.600 0.000 0.000 0.936 46 K CA -0.799 55.452 56.287 -0.060 0.000 0.801 46 K CB 1.137 33.638 32.500 0.002 0.000 1.139 46 K HN 0.874 nan 8.250 nan 0.000 0.424 47 N N 3.695 122.425 118.700 0.050 0.000 2.497 47 N HA 0.135 4.876 4.740 0.003 0.000 0.268 47 N C -0.353 175.128 175.510 -0.049 0.000 1.171 47 N CA 0.038 53.118 53.050 0.050 0.000 0.948 47 N CB 0.506 39.051 38.487 0.098 0.000 1.069 47 N HN 0.431 nan 8.380 nan 0.000 0.460 48 I N 1.158 121.685 120.570 -0.071 0.000 2.321 48 I HA 0.269 4.441 4.170 0.003 0.000 0.291 48 I C 0.860 177.014 176.117 0.062 0.000 0.998 48 I CA -0.279 60.985 61.300 -0.061 0.000 1.227 48 I CB 0.748 38.668 38.000 -0.134 0.000 1.368 48 I HN 0.263 nan 8.210 nan 0.000 0.466 49 T N 4.455 119.108 114.554 0.165 0.000 2.906 49 T HA 0.356 4.708 4.350 0.003 0.000 0.295 49 T C 0.567 175.397 174.700 0.217 0.000 1.061 49 T CA -0.415 61.778 62.100 0.156 0.000 1.000 49 T CB 1.120 70.070 68.868 0.135 0.000 1.103 49 T HN 0.380 nan 8.240 nan 0.000 0.486 50 F N 3.417 123.358 119.950 -0.015 0.000 2.216 50 F HA 0.099 4.627 4.527 0.001 0.000 0.300 50 F C 1.816 177.722 175.800 0.176 0.000 1.085 50 F CA 1.395 59.364 58.000 -0.052 0.000 1.326 50 F CB 0.011 38.952 39.000 -0.098 0.000 1.027 50 F HN 0.653 nan 8.300 nan 0.000 0.497 51 N N 1.285 120.101 118.700 0.194 0.000 2.581 51 N HA -0.058 4.683 4.740 0.003 0.000 0.230 51 N C -0.835 174.747 175.510 0.119 0.000 1.310 51 N CA 0.079 53.209 53.050 0.133 0.000 0.886 51 N CB -0.297 38.280 38.487 0.149 0.000 1.205 51 N HN 0.492 nan 8.380 nan 0.000 0.488 52 E N -0.367 119.916 120.200 0.138 0.000 2.212 52 E HA 0.030 4.381 4.350 0.003 0.000 0.268 52 E C -0.060 176.541 176.600 0.003 0.000 0.902 52 E CA -0.694 55.774 56.400 0.112 0.000 0.779 52 E CB 1.712 31.484 29.700 0.120 0.000 1.172 52 E HN 0.085 nan 8.360 nan 0.000 0.409 53 D N 1.679 122.075 120.400 -0.007 0.000 2.117 53 D HA -0.162 4.480 4.640 0.003 0.000 0.197 53 D C 1.839 178.056 176.300 -0.138 0.000 0.987 53 D CA 1.550 55.524 54.000 -0.044 0.000 0.829 53 D CB 0.121 40.923 40.800 0.004 0.000 0.961 53 D HN 0.345 nan 8.370 nan 0.000 0.460 54 V N -1.018 118.742 119.914 -0.257 0.000 2.363 54 V HA -0.297 3.824 4.120 0.003 0.000 0.254 54 V C 2.274 178.164 176.094 -0.340 0.000 1.074 54 V CA 1.732 63.800 62.300 -0.387 0.000 1.069 54 V CB -1.556 29.892 31.823 -0.625 0.000 0.659 54 V HN 0.147 nan 8.190 nan 0.000 0.455 55 F N 0.951 120.807 119.950 -0.158 0.000 2.604 55 F HA 0.030 4.557 4.527 0.001 0.000 0.298 55 F C 2.464 178.166 175.800 -0.163 0.000 1.131 55 F CA 0.947 58.838 58.000 -0.181 0.000 1.457 55 F CB -0.518 38.281 39.000 -0.334 0.000 1.095 55 F HN 0.185 nan 8.300 nan 0.000 0.574 56 N N 0.332 119.027 118.700 -0.008 0.000 2.205 56 N HA -0.120 4.622 4.740 0.003 0.000 0.186 56 N C 1.965 177.498 175.510 0.039 0.000 1.015 56 N CA 1.541 54.600 53.050 0.016 0.000 0.862 56 N CB -0.404 38.081 38.487 -0.003 0.000 0.986 56 N HN 0.354 nan 8.380 nan 0.000 0.429 57 G N -2.178 106.623 108.800 0.002 0.000 3.274 57 G HA2 -0.009 3.953 3.960 0.003 0.000 0.250 57 G HA3 -0.009 3.953 3.960 0.003 0.000 0.250 57 G C -0.063 174.797 174.900 -0.067 0.000 1.024 57 G CA -0.092 45.008 45.100 -0.000 0.000 0.840 57 G HN 0.279 nan 8.290 nan 0.000 0.522 58 H N -0.173 118.743 119.070 -0.258 0.000 2.538 58 H HA 0.426 4.983 4.556 0.002 0.000 0.239 58 H C -1.502 173.627 175.328 -0.333 0.000 1.401 58 H CA -0.442 55.177 56.048 -0.716 0.000 1.499 58 H CB 0.037 29.374 29.762 -0.708 0.000 1.624 58 H HN 0.022 nan 8.280 nan 0.000 0.524 59 F N 1.944 121.950 119.950 0.094 0.000 2.579 59 F HA 0.430 4.958 4.527 0.003 0.000 0.324 59 F C -1.938 173.910 175.800 0.080 0.000 1.058 59 F CA -2.544 55.457 58.000 0.001 0.000 0.944 59 F CB 1.082 40.023 39.000 -0.099 0.000 1.245 59 F HN 0.286 nan 8.300 nan 0.000 0.477 60 P HA 0.051 nan 4.420 nan 0.000 0.262 60 P C -0.181 177.223 177.300 0.172 0.000 1.182 60 P CA 0.640 63.853 63.100 0.188 0.000 0.761 60 P CB 0.251 32.034 31.700 0.138 0.000 0.795 61 N N -0.276 118.524 118.700 0.165 0.000 2.857 61 N HA -0.231 4.510 4.740 0.003 0.000 0.242 61 N C 0.094 175.674 175.510 0.116 0.000 0.983 61 N CA 1.365 54.485 53.050 0.117 0.000 0.934 61 N CB -0.981 37.548 38.487 0.070 0.000 1.115 61 N HN 0.406 nan 8.380 nan 0.000 0.593 62 K N 0.463 120.969 120.400 0.176 0.000 2.950 62 K HA 0.279 4.600 4.320 0.003 0.000 0.199 62 K C -2.840 173.915 176.600 0.259 0.000 1.144 62 K CA -1.550 54.845 56.287 0.180 0.000 0.983 62 K CB 1.024 33.612 32.500 0.145 0.000 1.187 62 K HN -0.127 nan 8.250 nan 0.000 0.595 63 P HA 0.180 nan 4.420 nan 0.000 0.270 63 P C -0.648 176.796 177.300 0.240 0.000 1.242 63 P CA 0.045 63.257 63.100 0.187 0.000 0.768 63 P CB 0.476 32.100 31.700 -0.126 0.000 0.820 64 I N 4.534 125.404 120.570 0.500 0.000 2.500 64 I HA 0.232 4.404 4.170 0.003 0.000 0.286 64 I C 0.103 176.602 176.117 0.637 0.000 1.063 64 I CA -1.087 60.514 61.300 0.501 0.000 1.062 64 I CB 1.456 39.689 38.000 0.389 0.000 1.223 64 I HN 0.143 nan 8.210 nan 0.000 0.435 65 F N 9.123 129.348 119.950 0.459 0.000 2.571 65 F HA 0.223 4.751 4.527 0.002 0.000 0.384 65 F C -1.885 173.854 175.800 -0.102 0.000 1.058 65 F CA -1.617 56.448 58.000 0.109 0.000 1.200 65 F CB 0.308 39.403 39.000 0.158 0.000 1.077 65 F HN 0.243 nan 8.300 nan 0.000 0.558 66 P HA 0.055 nan 4.420 nan 0.000 0.264 66 P C 0.684 177.643 177.300 -0.569 0.000 1.193 66 P CA 0.487 63.062 63.100 -0.875 0.000 0.763 66 P CB 0.788 31.805 31.700 -1.137 0.000 0.810 67 G N 2.890 111.389 108.800 -0.502 0.000 2.469 67 G HA2 -0.279 3.683 3.960 0.003 0.000 0.219 67 G HA3 -0.279 3.683 3.960 0.003 0.000 0.219 67 G C 1.362 176.146 174.900 -0.193 0.000 1.150 67 G CA 1.207 45.909 45.100 -0.663 0.000 0.763 67 G HN 0.494 nan 8.290 nan 0.000 0.561 68 V N -0.870 118.912 119.914 -0.221 0.000 2.594 68 V HA -0.014 4.108 4.120 0.003 0.000 0.253 68 V C 2.606 178.618 176.094 -0.136 0.000 1.069 68 V CA 1.593 63.836 62.300 -0.094 0.000 1.082 68 V CB -0.476 31.268 31.823 -0.132 0.000 0.680 68 V HN 0.346 nan 8.190 nan 0.000 0.469 69 L N -0.652 120.400 121.223 -0.284 0.000 2.270 69 L HA 0.090 4.431 4.340 0.003 0.000 0.210 69 L C 2.566 179.465 176.870 0.049 0.000 1.104 69 L CA 1.061 55.739 54.840 -0.271 0.000 0.804 69 L CB -0.387 41.256 42.059 -0.693 0.000 0.937 69 L HN 0.271 nan 8.230 nan 0.000 0.450 70 I N -0.608 120.072 120.570 0.184 0.000 2.142 70 I HA -0.261 3.911 4.170 0.003 0.000 0.240 70 I C 2.484 178.743 176.117 0.237 0.000 1.078 70 I CA 1.142 62.683 61.300 0.402 0.000 1.343 70 I CB -0.423 37.843 38.000 0.443 0.000 1.046 70 I HN -0.011 nan 8.210 nan 0.000 0.405 71 V N 0.935 120.944 119.914 0.158 0.000 2.392 71 V HA -0.292 3.829 4.120 0.003 0.000 0.249 71 V C 2.548 178.563 176.094 -0.131 0.000 1.059 71 V CA 2.245 64.562 62.300 0.028 0.000 1.051 71 V CB -0.696 31.158 31.823 0.052 0.000 0.658 71 V HN 0.462 nan 8.190 nan 0.000 0.455 72 E N 1.083 121.200 120.200 -0.138 0.000 2.051 72 E HA -0.122 4.230 4.350 0.003 0.000 0.192 72 E C 2.228 178.637 176.600 -0.319 0.000 0.991 72 E CA 1.698 57.960 56.400 -0.231 0.000 0.799 72 E CB -0.845 28.755 29.700 -0.167 0.000 0.748 72 E HN 0.447 nan 8.360 nan 0.000 0.449 73 G N 0.235 108.866 108.800 -0.281 0.000 2.422 73 G HA2 -0.257 3.705 3.960 0.003 0.000 0.218 73 G HA3 -0.257 3.705 3.960 0.003 0.000 0.218 73 G C 1.620 175.808 174.900 -1.186 0.000 1.146 73 G CA 1.053 45.776 45.100 -0.628 0.000 0.769 73 G HN 0.262 nan 8.290 nan 0.000 0.547 74 M N 0.715 119.835 119.600 -0.800 0.000 2.117 74 M HA 0.016 4.497 4.480 0.003 0.000 0.262 74 M C 3.052 179.133 176.300 -0.365 0.000 1.065 74 M CA 1.323 56.336 55.300 -0.479 0.000 1.114 74 M CB -0.200 32.325 32.600 -0.125 0.000 1.361 74 M HN 0.313 nan 8.290 nan 0.000 0.408 75 A N 0.051 122.595 122.820 -0.460 0.000 1.902 75 A HA -0.216 4.105 4.320 0.003 0.000 0.217 75 A C 1.977 179.330 177.584 -0.385 0.000 1.181 75 A CA 1.605 53.226 52.037 -0.693 0.000 0.623 75 A CB -0.705 17.567 19.000 -1.214 0.000 0.818 75 A HN 0.550 nan 8.150 nan 0.000 0.443 76 Q N -0.288 119.272 119.800 -0.400 0.000 2.170 76 Q HA -0.104 4.238 4.340 0.003 0.000 0.203 76 Q C 2.415 178.311 176.000 -0.173 0.000 0.976 76 Q CA 1.644 57.259 55.803 -0.313 0.000 0.858 76 Q CB -0.142 28.318 28.738 -0.465 0.000 0.907 76 Q HN 0.675 nan 8.270 nan 0.000 0.433 77 S N 0.187 115.745 115.700 -0.238 0.000 2.355 77 S HA -0.102 4.370 4.470 0.003 0.000 0.222 77 S C 1.960 176.570 174.600 0.017 0.000 1.031 77 S CA 1.039 59.170 58.200 -0.114 0.000 0.993 77 S CB -0.556 62.557 63.200 -0.145 0.000 0.859 77 S HN 0.627 nan 8.310 nan 0.000 0.453 78 G N 1.414 110.235 108.800 0.035 0.000 2.440 78 G HA2 -0.101 3.861 3.960 0.003 0.000 0.218 78 G HA3 -0.101 3.861 3.960 0.003 0.000 0.218 78 G C 1.436 176.383 174.900 0.079 0.000 1.154 78 G CA 1.005 46.173 45.100 0.114 0.000 0.767 78 G HN 0.563 nan 8.290 nan 0.000 0.552 79 G N 0.102 109.001 108.800 0.166 0.000 2.408 79 G HA2 -0.154 3.808 3.960 0.003 0.000 0.217 79 G HA3 -0.154 3.808 3.960 0.003 0.000 0.217 79 G C 1.617 176.530 174.900 0.022 0.000 1.150 79 G CA 0.777 45.925 45.100 0.080 0.000 0.776 79 G HN 0.376 nan 8.290 nan 0.000 0.542 80 F N 0.641 120.542 119.950 -0.081 0.000 2.146 80 F HA 0.018 4.547 4.527 0.002 0.000 0.298 80 F C 2.300 178.035 175.800 -0.108 0.000 1.096 80 F CA 1.183 59.124 58.000 -0.097 0.000 1.275 80 F CB -0.063 38.853 39.000 -0.140 0.000 1.008 80 F HN 0.127 nan 8.300 nan 0.000 0.480 81 L N 0.829 122.102 121.223 0.083 0.000 1.994 81 L HA -0.075 4.267 4.340 0.003 0.000 0.208 81 L C 2.478 179.160 176.870 -0.313 0.000 1.071 81 L CA 2.188 57.004 54.840 -0.041 0.000 0.745 81 L CB -1.432 40.636 42.059 0.016 0.000 0.892 81 L HN 0.127 nan 8.230 nan 0.000 0.431 82 A N -0.843 121.635 122.820 -0.570 0.000 1.883 82 A HA -0.293 4.029 4.320 0.003 0.000 0.217 82 A C 2.323 179.410 177.584 -0.828 0.000 1.186 82 A CA 2.114 53.341 52.037 -1.350 0.000 0.624 82 A CB -1.343 16.678 19.000 -1.630 0.000 0.822 82 A HN 0.581 nan 8.150 nan 0.000 0.444 83 F N 1.771 121.412 119.950 -0.515 0.000 2.075 83 F HA -0.215 4.314 4.527 0.004 0.000 0.297 83 F C 2.795 178.468 175.800 -0.211 0.000 1.113 83 F CA 2.645 60.503 58.000 -0.236 0.000 1.218 83 F CB -0.512 38.367 39.000 -0.202 0.000 0.984 83 F HN 0.345 nan 8.300 nan 0.000 0.472 84 T N -2.785 111.669 114.554 -0.167 0.000 2.915 84 T HA -0.109 4.243 4.350 0.003 0.000 0.269 84 T C 2.069 176.673 174.700 -0.160 0.000 1.071 84 T CA 1.237 63.234 62.100 -0.171 0.000 1.132 84 T CB -0.698 67.985 68.868 -0.307 0.000 0.878 84 T HN 0.234 nan 8.240 nan 0.000 0.479 85 S N 1.422 116.997 115.700 -0.209 0.000 2.368 85 S HA 0.061 4.532 4.470 0.003 0.000 0.224 85 S C 1.795 176.270 174.600 -0.208 0.000 1.029 85 S CA 0.697 58.821 58.200 -0.126 0.000 0.988 85 S CB -0.356 62.825 63.200 -0.032 0.000 0.838 85 S HN 0.229 nan 8.310 nan 0.000 0.462 86 L N -0.690 120.266 121.223 -0.445 0.000 2.131 86 L HA 0.153 4.494 4.340 0.003 0.000 0.206 86 L C 1.376 177.673 176.870 -0.955 0.000 1.087 86 L CA 1.311 55.654 54.840 -0.829 0.000 0.767 86 L CB -0.788 40.400 42.059 -1.451 0.000 0.917 86 L HN 0.500 nan 8.230 nan 0.000 0.441 87 W N -1.294 119.748 121.300 -0.431 0.000 2.324 87 W HA 0.476 5.138 4.660 0.003 0.000 0.316 87 W C 1.082 177.484 176.519 -0.196 0.000 0.927 87 W CA 0.496 57.618 57.345 -0.372 0.000 1.438 87 W CB -0.371 28.718 29.460 -0.617 0.000 1.085 87 W HN 0.171 nan 8.180 nan 0.000 0.532 88 G N 2.126 110.935 108.800 0.015 0.000 2.645 88 G HA2 -0.347 3.615 3.960 0.003 0.000 0.246 88 G HA3 -0.347 3.615 3.960 0.003 0.000 0.246 88 G C -0.780 174.264 174.900 0.240 0.000 1.322 88 G CA -0.324 44.855 45.100 0.132 0.000 0.898 88 G HN 0.085 nan 8.290 nan 0.000 0.573 89 F N 2.591 122.649 119.950 0.181 0.000 2.556 89 F HA 0.471 4.999 4.527 0.002 0.000 0.344 89 F C 0.363 176.292 175.800 0.215 0.000 1.255 89 F CA -0.011 58.122 58.000 0.222 0.000 1.091 89 F CB 0.263 39.470 39.000 0.345 0.000 1.325 89 F HN 0.337 nan 8.300 nan 0.000 0.627 90 D N 8.017 128.374 120.400 -0.073 0.000 2.378 90 D HA 0.256 4.898 4.640 0.003 0.000 0.265 90 D C -2.051 174.130 176.300 -0.199 0.000 1.229 90 D CA -1.857 52.096 54.000 -0.078 0.000 0.914 90 D CB 1.704 42.558 40.800 0.089 0.000 1.140 90 D HN 0.188 nan 8.370 nan 0.000 0.516 91 P HA -0.127 nan 4.420 nan 0.000 0.216 91 P C 1.196 178.379 177.300 -0.195 0.000 1.150 91 P CA 0.843 63.742 63.100 -0.336 0.000 0.837 91 P CB 0.575 32.104 31.700 -0.285 0.000 0.786 92 E N -0.215 119.904 120.200 -0.134 0.000 2.047 92 E HA -0.153 4.199 4.350 0.003 0.000 0.191 92 E C 1.879 178.406 176.600 -0.120 0.000 0.987 92 E CA 1.013 57.352 56.400 -0.103 0.000 0.799 92 E CB -0.491 29.166 29.700 -0.071 0.000 0.752 92 E HN 0.146 nan 8.360 nan 0.000 0.449 93 I N 0.877 121.374 120.570 -0.121 0.000 2.439 93 I HA -0.181 3.990 4.170 0.003 0.000 0.251 93 I C 2.542 178.587 176.117 -0.120 0.000 1.139 93 I CA 0.705 61.888 61.300 -0.196 0.000 1.438 93 I CB -0.289 37.473 38.000 -0.396 0.000 1.085 93 I HN 0.187 nan 8.210 nan 0.000 0.427 94 A N 1.279 124.040 122.820 -0.097 0.000 1.917 94 A HA -0.256 4.065 4.320 0.003 0.000 0.219 94 A C 2.240 179.650 177.584 -0.290 0.000 1.182 94 A CA 1.760 53.514 52.037 -0.471 0.000 0.633 94 A CB -0.518 18.016 19.000 -0.776 0.000 0.819 94 A HN 0.361 nan 8.150 nan 0.000 0.448 95 K N -0.524 119.755 120.400 -0.202 0.000 2.360 95 K HA -0.103 4.218 4.320 0.003 0.000 0.201 95 K C 1.560 178.088 176.600 -0.120 0.000 1.046 95 K CA 1.559 57.760 56.287 -0.143 0.000 0.940 95 K CB -0.296 32.137 32.500 -0.112 0.000 0.748 95 K HN 0.751 nan 8.250 nan 0.000 0.465 96 T N -1.862 112.612 114.554 -0.134 0.000 3.069 96 T HA 0.160 4.511 4.350 0.003 0.000 0.252 96 T C 0.307 174.943 174.700 -0.106 0.000 1.053 96 T CA -0.423 61.605 62.100 -0.119 0.000 0.964 96 T CB 0.304 69.086 68.868 -0.143 0.000 1.005 96 T HN -0.198 nan 8.240 nan 0.000 0.532 97 K N 2.011 122.356 120.400 -0.092 0.000 2.259 97 K HA 0.666 4.987 4.320 0.003 0.000 0.249 97 K C -0.413 176.188 176.600 0.001 0.000 0.942 97 K CA -0.955 55.316 56.287 -0.027 0.000 0.816 97 K CB 2.598 35.130 32.500 0.053 0.000 1.155 97 K HN 0.518 nan 8.250 nan 0.000 0.428 98 I N -1.990 118.606 120.570 0.044 0.000 2.608 98 I HA 0.481 4.653 4.170 0.003 0.000 0.295 98 I C -0.686 175.491 176.117 0.100 0.000 1.049 98 I CA -1.209 60.129 61.300 0.064 0.000 1.063 98 I CB 2.119 40.155 38.000 0.060 0.000 1.248 98 I HN 0.039 nan 8.210 nan 0.000 0.424 99 V N 6.004 125.980 119.914 0.104 0.000 2.294 99 V HA 0.223 4.345 4.120 0.003 0.000 0.272 99 V C -0.753 175.390 176.094 0.081 0.000 1.027 99 V CA -0.433 61.893 62.300 0.042 0.000 0.823 99 V CB 0.445 32.259 31.823 -0.014 0.000 1.030 99 V HN 0.637 nan 8.190 nan 0.000 0.457 100 Y N 5.342 125.608 120.300 -0.057 0.000 2.365 100 Y HA 0.511 5.062 4.550 0.002 0.000 0.340 100 Y C -0.322 175.532 175.900 -0.078 0.000 1.016 100 Y CA -1.116 56.985 58.100 0.001 0.000 1.196 100 Y CB 0.691 39.161 38.460 0.016 0.000 1.167 100 Y HN 0.523 nan 8.280 nan 0.000 0.509 101 F N 7.256 126.944 119.950 -0.437 0.000 2.424 101 F HA 0.204 4.733 4.527 0.003 0.000 0.356 101 F C 0.956 176.483 175.800 -0.455 0.000 1.110 101 F CA 0.050 57.859 58.000 -0.318 0.000 1.161 101 F CB 1.102 39.980 39.000 -0.203 0.000 1.115 101 F HN 0.612 nan 8.300 nan 0.000 0.507 102 M N 0.879 120.434 119.600 -0.075 0.000 2.556 102 M HA 0.082 4.564 4.480 0.003 0.000 0.264 102 M C 0.476 176.795 176.300 0.030 0.000 1.163 102 M CA 0.625 55.914 55.300 -0.019 0.000 1.186 102 M CB 0.266 32.906 32.600 0.066 0.000 1.321 102 M HN 0.593 nan 8.290 nan 0.000 0.485 103 T N -0.911 113.686 114.554 0.072 0.000 2.903 103 T HA 0.754 5.106 4.350 0.003 0.000 0.299 103 T C -0.733 174.018 174.700 0.086 0.000 1.093 103 T CA -0.824 61.317 62.100 0.068 0.000 1.002 103 T CB 2.277 71.180 68.868 0.059 0.000 1.127 103 T HN 0.077 nan 8.240 nan 0.000 0.488 104 I N 1.276 121.876 120.570 0.050 0.000 2.582 104 I HA 0.570 4.741 4.170 0.003 0.000 0.292 104 I C -0.961 175.169 176.117 0.022 0.000 1.066 104 I CA -0.715 60.605 61.300 0.033 0.000 1.053 104 I CB 2.205 40.208 38.000 0.004 0.000 1.241 104 I HN 0.683 nan 8.210 nan 0.000 0.421 105 D N 4.213 124.622 120.400 0.014 0.000 2.602 105 D HA 0.259 4.900 4.640 0.003 0.000 0.236 105 D C -0.780 175.511 176.300 -0.014 0.000 1.209 105 D CA -0.622 53.382 54.000 0.006 0.000 0.831 105 D CB 2.449 43.261 40.800 0.019 0.000 1.478 105 D HN 0.328 nan 8.370 nan 0.000 0.438 106 K N -0.076 120.311 120.400 -0.021 0.000 3.148 106 K HA -0.168 4.154 4.320 0.003 0.000 0.267 106 K C -0.468 176.083 176.600 -0.081 0.000 0.996 106 K CA 0.267 56.532 56.287 -0.037 0.000 0.737 106 K CB -1.209 31.279 32.500 -0.020 0.000 1.308 106 K HN 0.224 nan 8.250 nan 0.000 0.470 107 V N -0.107 119.734 119.914 -0.122 0.000 2.439 107 V HA 0.530 4.652 4.120 0.003 0.000 0.282 107 V C -0.277 175.607 176.094 -0.351 0.000 1.039 107 V CA -0.299 61.846 62.300 -0.259 0.000 0.913 107 V CB 1.154 32.799 31.823 -0.296 0.000 0.983 107 V HN 0.303 nan 8.190 nan 0.000 0.460 108 K N 6.220 126.358 120.400 -0.436 0.000 2.443 108 K HA 0.551 4.873 4.320 0.003 0.000 0.252 108 K C -1.672 174.660 176.600 -0.447 0.000 0.933 108 K CA -0.265 55.821 56.287 -0.334 0.000 0.792 108 K CB 2.376 34.798 32.500 -0.130 0.000 1.185 108 K HN 0.650 nan 8.250 nan 0.000 0.425 109 F N 2.124 122.102 119.950 0.047 0.000 2.427 109 F HA 0.421 4.950 4.527 0.003 0.000 0.346 109 F C 1.303 177.135 175.800 0.053 0.000 1.120 109 F CA -0.601 57.434 58.000 0.057 0.000 1.033 109 F CB 1.533 40.574 39.000 0.067 0.000 1.126 109 F HN 0.414 nan 8.300 nan 0.000 0.462 110 R N 2.181 122.808 120.500 0.211 0.000 2.194 110 R HA 0.431 4.773 4.340 0.003 0.000 0.194 110 R C -0.319 176.055 176.300 0.123 0.000 0.985 110 R CA 0.238 56.416 56.100 0.129 0.000 1.104 110 R CB 0.685 31.031 30.300 0.077 0.000 1.092 110 R HN 0.449 nan 8.270 nan 0.000 0.555 111 I N 3.064 123.716 120.570 0.136 0.000 2.498 111 I HA 0.322 4.494 4.170 0.003 0.000 0.290 111 I C -2.386 173.813 176.117 0.136 0.000 1.032 111 I CA -2.716 58.651 61.300 0.112 0.000 1.073 111 I CB 2.333 40.383 38.000 0.082 0.000 1.251 111 I HN -0.126 nan 8.210 nan 0.000 0.426 112 P HA 0.118 nan 4.420 nan 0.000 0.269 112 P C -0.711 176.677 177.300 0.147 0.000 1.209 112 P CA -0.143 63.041 63.100 0.139 0.000 0.776 112 P CB 1.023 32.800 31.700 0.129 0.000 0.876 113 V N 2.631 122.660 119.914 0.193 0.000 2.435 113 V HA 0.500 4.622 4.120 0.003 0.000 0.290 113 V C 0.761 177.000 176.094 0.241 0.000 1.030 113 V CA -0.136 62.283 62.300 0.197 0.000 0.881 113 V CB 1.294 33.258 31.823 0.235 0.000 0.983 113 V HN 0.871 nan 8.190 nan 0.000 0.445 114 T N 3.115 117.757 114.554 0.147 0.000 2.901 114 T HA 0.639 4.991 4.350 0.003 0.000 0.293 114 T C -3.127 171.582 174.700 0.015 0.000 1.084 114 T CA -2.628 59.530 62.100 0.096 0.000 1.008 114 T CB 2.138 71.035 68.868 0.048 0.000 1.170 114 T HN 0.330 nan 8.240 nan 0.000 0.509 115 P HA 0.259 nan 4.420 nan 0.000 0.261 115 P C 1.127 178.410 177.300 -0.029 0.000 1.173 115 P CA 1.704 64.746 63.100 -0.097 0.000 0.760 115 P CB 0.030 31.637 31.700 -0.155 0.000 0.783 116 G N 1.711 110.508 108.800 -0.005 0.000 2.194 116 G HA2 -0.170 3.791 3.960 0.003 0.000 0.236 116 G HA3 -0.170 3.791 3.960 0.003 0.000 0.236 116 G C -0.149 174.743 174.900 -0.014 0.000 0.987 116 G CA -0.363 44.733 45.100 -0.006 0.000 0.635 116 G HN 0.499 nan 8.290 nan 0.000 0.520 117 D N 0.187 120.575 120.400 -0.019 0.000 2.255 117 D HA 0.490 5.132 4.640 0.003 0.000 0.249 117 D C 0.560 176.827 176.300 -0.055 0.000 1.078 117 D CA -0.279 53.701 54.000 -0.034 0.000 0.896 117 D CB 1.010 41.795 40.800 -0.025 0.000 1.194 117 D HN 0.323 nan 8.370 nan 0.000 0.429 118 R N 2.620 123.077 120.500 -0.072 0.000 2.204 118 R HA 0.283 4.625 4.340 0.003 0.000 0.341 118 R C -0.950 175.279 176.300 -0.118 0.000 1.035 118 R CA -0.758 55.286 56.100 -0.094 0.000 0.887 118 R CB 0.157 30.349 30.300 -0.181 0.000 1.114 118 R HN 0.224 nan 8.270 nan 0.000 0.473 119 L N 4.234 125.375 121.223 -0.137 0.000 2.268 119 L HA 0.274 4.616 4.340 0.003 0.000 0.289 119 L C -0.486 176.142 176.870 -0.403 0.000 1.064 119 L CA 0.255 54.946 54.840 -0.249 0.000 0.824 119 L CB 1.084 42.955 42.059 -0.314 0.000 1.202 119 L HN 0.587 nan 8.230 nan 0.000 0.433 120 E N 4.283 124.323 120.200 -0.266 0.000 2.115 120 E HA 0.204 4.555 4.350 0.003 0.000 0.282 120 E C -1.385 175.126 176.600 -0.148 0.000 0.987 120 E CA -0.625 55.663 56.400 -0.187 0.000 0.797 120 E CB 0.571 30.273 29.700 0.003 0.000 1.086 120 E HN 0.554 nan 8.360 nan 0.000 0.397 121 Y N 3.164 123.498 120.300 0.056 0.000 2.365 121 Y HA 0.185 4.736 4.550 0.002 0.000 0.340 121 Y C 0.316 176.185 175.900 -0.052 0.000 1.016 121 Y CA -0.553 57.577 58.100 0.050 0.000 1.196 121 Y CB 0.743 39.206 38.460 0.006 0.000 1.167 121 Y HN 0.386 nan 8.280 nan 0.000 0.509 122 H N 5.619 124.791 119.070 0.170 0.000 2.638 122 H HA 0.440 4.997 4.556 0.003 0.000 0.317 122 H C -1.107 174.286 175.328 0.108 0.000 1.006 122 H CA -0.592 55.524 56.048 0.113 0.000 1.222 122 H CB 1.333 31.139 29.762 0.073 0.000 1.419 122 H HN 0.562 nan 8.280 nan 0.000 0.489 123 L N 3.530 124.854 121.223 0.168 0.000 2.386 123 L HA 0.277 4.619 4.340 0.003 0.000 0.271 123 L C -0.098 176.847 176.870 0.125 0.000 0.993 123 L CA -0.590 54.332 54.840 0.137 0.000 0.819 123 L CB 2.437 44.562 42.059 0.110 0.000 1.294 123 L HN 0.660 nan 8.230 nan 0.000 0.414 124 E N 2.096 122.370 120.200 0.123 0.000 2.277 124 E HA 0.598 4.950 4.350 0.003 0.000 0.266 124 E C -1.301 175.380 176.600 0.135 0.000 0.901 124 E CA -1.032 55.440 56.400 0.120 0.000 0.782 124 E CB 2.278 32.039 29.700 0.102 0.000 1.228 124 E HN 0.171 nan 8.360 nan 0.000 0.424 125 V N 3.672 123.677 119.914 0.152 0.000 2.470 125 V HA 0.001 4.122 4.120 0.003 0.000 0.276 125 V C 1.041 177.203 176.094 0.113 0.000 1.040 125 V CA 0.088 62.495 62.300 0.178 0.000 1.008 125 V CB 0.285 32.243 31.823 0.225 0.000 0.990 125 V HN 0.724 nan 8.190 nan 0.000 0.477 126 L N 3.104 124.389 121.223 0.103 0.000 2.298 126 L HA 0.300 4.642 4.340 0.003 0.000 0.209 126 L C 0.846 177.738 176.870 0.036 0.000 1.084 126 L CA 0.574 55.453 54.840 0.064 0.000 0.816 126 L CB 0.087 42.184 42.059 0.064 0.000 0.967 126 L HN 0.559 nan 8.230 nan 0.000 0.460 127 K N -0.351 120.070 120.400 0.035 0.000 2.575 127 K HA 0.270 4.592 4.320 0.003 0.000 0.255 127 K C -1.422 175.145 176.600 -0.057 0.000 0.953 127 K CA -0.411 55.865 56.287 -0.017 0.000 0.840 127 K CB 1.052 33.545 32.500 -0.011 0.000 1.303 127 K HN 0.004 nan 8.250 nan 0.000 0.438 128 H N 4.248 123.124 119.070 -0.322 0.000 2.727 128 H HA 0.450 5.008 4.556 0.003 0.000 0.330 128 H C -1.218 173.839 175.328 -0.451 0.000 0.986 128 H CA -0.864 54.807 56.048 -0.628 0.000 1.251 128 H CB 0.948 30.028 29.762 -1.137 0.000 1.493 128 H HN 0.271 nan 8.280 nan 0.000 0.515 129 K N 4.423 124.595 120.400 -0.379 0.000 2.656 129 K HA 0.262 4.583 4.320 0.003 0.000 0.241 129 K C 0.565 177.016 176.600 -0.249 0.000 0.967 129 K CA 0.215 56.291 56.287 -0.352 0.000 0.946 129 K CB 1.556 33.943 32.500 -0.189 0.000 1.164 129 K HN 1.077 nan 8.250 nan 0.000 0.459 130 G N 3.139 111.745 108.800 -0.324 0.000 2.561 130 G HA2 -0.350 3.611 3.960 0.003 0.000 0.289 130 G HA3 -0.350 3.611 3.960 0.003 0.000 0.289 130 G C 0.763 175.684 174.900 0.035 0.000 1.169 130 G CA 0.153 45.178 45.100 -0.125 0.000 0.980 130 G HN 0.436 nan 8.290 nan 0.000 0.550 131 M N 0.723 120.373 119.600 0.084 0.000 2.558 131 M HA 0.297 4.778 4.480 0.003 0.000 0.255 131 M C 1.084 177.525 176.300 0.235 0.000 1.113 131 M CA 0.598 56.008 55.300 0.183 0.000 1.097 131 M CB -0.543 32.141 32.600 0.140 0.000 1.426 131 M HN 0.339 nan 8.290 nan 0.000 0.488 132 I N -0.151 120.498 120.570 0.131 0.000 2.342 132 I HA 0.121 4.293 4.170 0.003 0.000 0.291 132 I C -0.910 175.254 176.117 0.077 0.000 1.010 132 I CA -0.469 60.904 61.300 0.121 0.000 1.308 132 I CB -0.009 38.019 38.000 0.046 0.000 1.400 132 I HN 0.168 nan 8.210 nan 0.000 0.488 133 W N 5.098 126.388 121.300 -0.017 0.000 2.587 133 W HA 0.519 5.181 4.660 0.003 0.000 0.324 133 W C 0.167 176.672 176.519 -0.024 0.000 1.040 133 W CA -0.531 56.793 57.345 -0.035 0.000 1.222 133 W CB 1.114 30.493 29.460 -0.134 0.000 1.381 133 W HN 0.417 nan 8.180 nan 0.000 0.483 134 Q N 2.796 122.712 119.800 0.194 0.000 2.333 134 Q HA 0.694 5.036 4.340 0.003 0.000 0.268 134 Q C -1.623 174.481 176.000 0.173 0.000 1.007 134 Q CA -0.409 55.484 55.803 0.150 0.000 0.810 134 Q CB 1.574 30.364 28.738 0.086 0.000 1.264 134 Q HN 0.413 nan 8.270 nan 0.000 0.452 135 V N 2.309 122.333 119.914 0.182 0.000 2.876 135 V HA 0.936 5.057 4.120 0.003 0.000 0.312 135 V C 0.037 176.212 176.094 0.135 0.000 1.085 135 V CA -0.449 61.956 62.300 0.175 0.000 0.945 135 V CB 2.102 34.048 31.823 0.205 0.000 1.017 135 V HN 0.881 nan 8.190 nan 0.000 0.428 136 G N 0.233 109.101 108.800 0.113 0.000 2.692 136 G HA2 0.873 4.834 3.960 0.003 0.000 0.291 136 G HA3 0.873 4.834 3.960 0.003 0.000 0.291 136 G C -0.448 174.505 174.900 0.089 0.000 1.423 136 G CA 0.132 45.284 45.100 0.087 0.000 0.843 136 G HN 1.391 nan 8.290 nan 0.000 0.486 137 G N -1.140 107.706 108.800 0.077 0.000 2.441 137 G HA2 0.672 4.633 3.960 0.003 0.000 0.222 137 G HA3 0.672 4.633 3.960 0.003 0.000 0.222 137 G C -0.426 174.524 174.900 0.084 0.000 1.254 137 G CA 1.011 46.166 45.100 0.092 0.000 0.959 137 G HN 1.867 nan 8.290 nan 0.000 0.474 138 T N -2.120 112.508 114.554 0.124 0.000 2.901 138 T HA 0.881 5.233 4.350 0.003 0.000 0.293 138 T C -0.254 174.560 174.700 0.189 0.000 1.084 138 T CA 0.277 62.440 62.100 0.105 0.000 1.008 138 T CB 1.782 70.668 68.868 0.029 0.000 1.170 138 T HN 2.131 nan 8.240 nan 0.000 0.509 139 A N 1.206 124.124 122.820 0.163 0.000 2.324 139 A HA 0.760 5.081 4.320 0.003 0.000 0.330 139 A C -0.447 177.193 177.584 0.093 0.000 1.165 139 A CA -0.784 51.355 52.037 0.170 0.000 0.813 139 A CB 0.982 20.104 19.000 0.203 0.000 1.197 139 A HN 0.823 nan 8.150 nan 0.000 0.484 140 Q N 0.472 120.314 119.800 0.070 0.000 2.372 140 Q HA 0.602 4.943 4.340 0.003 0.000 0.273 140 Q C -1.599 174.400 176.000 -0.002 0.000 1.078 140 Q CA -0.791 55.025 55.803 0.022 0.000 0.806 140 Q CB 2.915 31.640 28.738 -0.023 0.000 1.332 140 Q HN 0.470 nan 8.270 nan 0.000 0.435 141 V N 2.260 122.169 119.914 -0.008 0.000 2.443 141 V HA 0.173 4.294 4.120 0.003 0.000 0.293 141 V C -0.351 175.729 176.094 -0.024 0.000 1.021 141 V CA -0.377 61.909 62.300 -0.024 0.000 0.848 141 V CB 1.437 33.254 31.823 -0.010 0.000 0.998 141 V HN 0.966 nan 8.190 nan 0.000 0.424 142 D N 4.425 124.802 120.400 -0.037 0.000 2.746 142 D HA -0.157 4.484 4.640 0.003 0.000 0.236 142 D C 1.239 177.522 176.300 -0.028 0.000 1.129 142 D CA 1.997 55.976 54.000 -0.035 0.000 0.691 142 D CB -1.083 39.700 40.800 -0.028 0.000 1.077 142 D HN 1.522 nan 8.370 nan 0.000 0.432 143 G N -0.600 108.182 108.800 -0.031 0.000 2.184 143 G HA2 -0.366 3.596 3.960 0.003 0.000 0.264 143 G HA3 -0.366 3.596 3.960 0.003 0.000 0.264 143 G C 0.364 175.236 174.900 -0.046 0.000 0.975 143 G CA 0.701 45.777 45.100 -0.040 0.000 0.642 143 G HN 0.604 nan 8.290 nan 0.000 0.536 144 K N 0.423 120.804 120.400 -0.031 0.000 2.159 144 K HA 0.559 4.880 4.320 0.003 0.000 0.266 144 K C 0.295 176.884 176.600 -0.018 0.000 0.975 144 K CA -0.820 55.455 56.287 -0.021 0.000 0.865 144 K CB 2.535 35.032 32.500 -0.004 0.000 1.087 144 K HN 0.008 nan 8.250 nan 0.000 0.446 145 V N 4.290 124.193 119.914 -0.019 0.000 2.446 145 V HA -0.051 4.071 4.120 0.003 0.000 0.276 145 V C 1.250 177.362 176.094 0.031 0.000 1.030 145 V CA 0.136 62.432 62.300 -0.005 0.000 1.033 145 V CB 0.672 32.486 31.823 -0.015 0.000 0.993 145 V HN 0.760 nan 8.190 nan 0.000 0.477 146 V N 2.380 122.329 119.914 0.059 0.000 3.263 146 V HA 0.721 4.842 4.120 0.003 0.000 0.248 146 V C 0.664 176.849 176.094 0.151 0.000 1.145 146 V CA 0.819 63.182 62.300 0.106 0.000 1.107 146 V CB 0.229 32.122 31.823 0.116 0.000 0.797 146 V HN 0.894 nan 8.190 nan 0.000 0.467 147 A N 0.812 123.701 122.820 0.115 0.000 2.594 147 A HA 0.793 5.115 4.320 0.003 0.000 0.295 147 A C -0.944 176.639 177.584 -0.001 0.000 1.071 147 A CA -0.395 51.678 52.037 0.060 0.000 0.685 147 A CB 1.500 20.610 19.000 0.183 0.000 1.285 147 A HN 0.628 nan 8.150 nan 0.000 0.405 148 E N 0.273 120.416 120.200 -0.095 0.000 2.393 148 E HA 0.839 5.191 4.350 0.003 0.000 0.273 148 E C -0.696 175.839 176.600 -0.110 0.000 0.918 148 E CA -0.918 55.445 56.400 -0.062 0.000 0.773 148 E CB 2.331 32.002 29.700 -0.048 0.000 1.275 148 E HN 1.746 nan 8.360 nan 0.000 0.451 149 A N 1.614 124.405 122.820 -0.048 0.000 2.599 149 A HA 0.478 4.800 4.320 0.003 0.000 0.294 149 A C -1.549 176.035 177.584 -0.000 0.000 1.055 149 A CA -0.851 51.156 52.037 -0.049 0.000 0.683 149 A CB 1.661 20.629 19.000 -0.053 0.000 1.278 149 A HN 0.638 nan 8.150 nan 0.000 0.412 150 E N 0.305 120.509 120.200 0.007 0.000 2.212 150 E HA 0.727 5.078 4.350 0.003 0.000 0.268 150 E C -1.499 175.139 176.600 0.063 0.000 0.902 150 E CA -0.592 55.833 56.400 0.042 0.000 0.779 150 E CB 2.388 32.110 29.700 0.038 0.000 1.172 150 E HN 0.506 nan 8.360 nan 0.000 0.409 151 L N 1.853 123.146 121.223 0.116 0.000 2.434 151 L HA 0.536 4.878 4.340 0.003 0.000 0.260 151 L C -0.738 176.270 176.870 0.230 0.000 0.983 151 L CA -0.730 54.229 54.840 0.198 0.000 0.820 151 L CB 2.226 44.439 42.059 0.256 0.000 1.361 151 L HN 0.306 nan 8.230 nan 0.000 0.410 152 K N 1.619 122.156 120.400 0.227 0.000 2.443 152 K HA 0.913 5.234 4.320 0.003 0.000 0.252 152 K C -1.651 174.936 176.600 -0.022 0.000 0.933 152 K CA -0.422 55.933 56.287 0.114 0.000 0.792 152 K CB 2.270 34.820 32.500 0.084 0.000 1.185 152 K HN 0.726 nan 8.250 nan 0.000 0.425 153 A N 4.046 126.758 122.820 -0.180 0.000 2.498 153 A HA 0.646 4.968 4.320 0.003 0.000 0.298 153 A C -1.478 176.038 177.584 -0.113 0.000 1.075 153 A CA -0.876 50.888 52.037 -0.456 0.000 0.714 153 A CB 1.736 20.007 19.000 -1.216 0.000 1.299 153 A HN 0.773 nan 8.150 nan 0.000 0.407 154 M N 2.926 122.496 119.600 -0.050 0.000 2.311 154 M HA 0.478 4.960 4.480 0.003 0.000 0.325 154 M C -1.387 174.969 176.300 0.093 0.000 1.061 154 M CA -0.793 54.559 55.300 0.087 0.000 0.957 154 M CB 0.726 33.404 32.600 0.130 0.000 1.646 154 M HN 0.581 nan 8.290 nan 0.000 0.434 155 I N 3.936 124.599 120.570 0.154 0.000 2.441 155 I HA 0.569 4.740 4.170 0.003 0.000 0.287 155 I C 0.258 176.470 176.117 0.157 0.000 1.049 155 I CA -0.117 61.282 61.300 0.164 0.000 1.381 155 I CB 0.379 38.526 38.000 0.243 0.000 1.409 155 I HN 0.825 nan 8.210 nan 0.000 0.523 156 A N 6.263 129.162 122.820 0.133 0.000 2.567 156 A HA 0.631 4.953 4.320 0.003 0.000 0.289 156 A C -0.684 176.941 177.584 0.069 0.000 1.177 156 A CA -0.666 51.427 52.037 0.092 0.000 0.694 156 A CB 1.531 20.562 19.000 0.052 0.000 1.292 156 A HN 0.583 nan 8.150 nan 0.000 0.425 157 E N 1.065 121.286 120.200 0.035 0.000 2.227 157 E HA 0.243 4.595 4.350 0.003 0.000 0.282 157 E C -0.279 176.313 176.600 -0.013 0.000 1.015 157 E CA -0.393 56.009 56.400 0.003 0.000 0.823 157 E CB 1.390 31.089 29.700 -0.002 0.000 1.081 157 E HN 0.526 nan 8.360 nan 0.000 0.396 158 R N 2.192 122.676 120.500 -0.027 0.000 2.643 158 R HA 0.022 4.363 4.340 0.003 0.000 0.270 158 R C 0.309 176.588 176.300 -0.035 0.000 1.061 158 R CA 0.418 56.498 56.100 -0.033 0.000 1.107 158 R CB 0.529 30.802 30.300 -0.045 0.000 0.999 158 R HN 0.645 nan 8.270 nan 0.000 0.460 159 E N 0.000 120.179 120.200 -0.035 0.000 2.725 159 E HA 0.000 4.352 4.350 0.003 0.000 0.291 159 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 159 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440