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 3dp0_1_B 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 0.000 174.563 174.600 -0.061 0.000 1.055 10 S CA 0.000 58.206 58.200 0.010 0.000 1.107 10 S CB 0.000 63.211 63.200 0.017 0.000 0.593 11 Q N 0.800 120.399 119.800 -0.335 0.000 2.357 11 Q HA 0.543 4.887 4.340 0.006 0.000 0.266 11 Q C -1.833 173.819 176.000 -0.580 0.000 1.021 11 Q CA 0.029 55.635 55.803 -0.329 0.000 0.784 11 Q CB 0.976 29.581 28.738 -0.221 0.000 1.243 11 Q HN 0.260 nan 8.270 nan 0.000 0.465 12 F N 2.408 122.136 119.950 -0.371 0.000 2.495 12 F HA 0.503 5.031 4.527 0.002 0.000 0.327 12 F C -0.200 175.426 175.800 -0.291 0.000 1.103 12 F CA -0.639 57.214 58.000 -0.245 0.000 0.949 12 F CB 1.015 39.892 39.000 -0.205 0.000 1.142 12 F HN 0.357 nan 8.300 nan 0.000 0.457 13 F N 2.144 122.317 119.950 0.373 0.000 2.457 13 F HA 0.365 4.894 4.527 0.004 0.000 0.330 13 F C 1.448 177.299 175.800 0.085 0.000 1.069 13 F CA -0.830 57.258 58.000 0.147 0.000 1.009 13 F CB 0.476 39.532 39.000 0.094 0.000 1.276 13 F HN 0.374 nan 8.300 nan 0.000 0.492 14 I N 1.227 121.904 120.570 0.178 0.000 2.290 14 I HA -0.333 3.841 4.170 0.006 0.000 0.253 14 I C 1.816 177.992 176.117 0.098 0.000 1.112 14 I CA 1.861 63.214 61.300 0.089 0.000 1.377 14 I CB -0.461 37.578 38.000 0.064 0.000 1.060 14 I HN 0.661 nan 8.210 nan 0.000 0.428 15 E N -0.927 119.308 120.200 0.059 0.000 2.072 15 E HA -0.209 4.145 4.350 0.006 0.000 0.191 15 E C 2.082 178.718 176.600 0.060 0.000 0.985 15 E CA 1.832 58.223 56.400 -0.015 0.000 0.801 15 E CB -0.522 29.085 29.700 -0.156 0.000 0.750 15 E HN 0.677 nan 8.360 nan 0.000 0.452 16 H N -0.029 119.209 119.070 0.278 0.000 2.389 16 H HA 0.038 4.596 4.556 0.004 0.000 0.299 16 H C 1.917 177.550 175.328 0.509 0.000 1.081 16 H CA 1.149 57.440 56.048 0.406 0.000 1.345 16 H CB -0.051 29.809 29.762 0.163 0.000 1.393 16 H HN 0.074 nan 8.280 nan 0.000 0.520 17 I N 0.390 121.199 120.570 0.397 0.000 2.226 17 I HA -0.247 3.927 4.170 0.006 0.000 0.245 17 I C 1.815 178.094 176.117 0.270 0.000 1.100 17 I CA 1.082 62.555 61.300 0.288 0.000 1.374 17 I CB -0.209 37.814 38.000 0.038 0.000 1.057 17 I HN 0.233 nan 8.210 nan 0.000 0.413 18 L N 0.070 121.412 121.223 0.197 0.000 2.187 18 L HA -0.240 4.104 4.340 0.006 0.000 0.213 18 L C 2.446 179.400 176.870 0.139 0.000 1.100 18 L CA 1.313 56.239 54.840 0.143 0.000 0.765 18 L CB -0.443 41.677 42.059 0.103 0.000 0.904 18 L HN 0.356 nan 8.230 nan 0.000 0.437 19 Q N -0.918 119.006 119.800 0.206 0.000 2.331 19 Q HA -0.055 4.289 4.340 0.006 0.000 0.203 19 Q C 1.954 177.975 176.000 0.035 0.000 0.944 19 Q CA 0.693 56.572 55.803 0.126 0.000 0.892 19 Q CB 0.418 29.265 28.738 0.181 0.000 0.983 19 Q HN 0.442 nan 8.270 nan 0.000 0.482 20 I N 0.027 120.675 120.570 0.130 0.000 2.512 20 I HA 0.021 4.195 4.170 0.006 0.000 0.247 20 I C 1.011 177.047 176.117 -0.134 0.000 1.094 20 I CA 0.624 61.884 61.300 -0.066 0.000 1.427 20 I CB -0.472 37.540 38.000 0.020 0.000 1.149 20 I HN 0.106 nan 8.210 nan 0.000 0.438 21 L N 3.213 124.480 121.223 0.073 0.000 2.397 21 L HA 0.134 4.478 4.340 0.006 0.000 0.271 21 L C -1.170 175.767 176.870 0.112 0.000 1.148 21 L CA -0.978 53.930 54.840 0.114 0.000 0.825 21 L CB 0.532 42.700 42.059 0.181 0.000 1.117 21 L HN 0.013 nan 8.230 nan 0.000 0.456 22 P HA -0.008 nan 4.420 nan 0.000 0.245 22 P C 0.003 177.315 177.300 0.019 0.000 1.203 22 P CA 0.257 63.360 63.100 0.005 0.000 0.792 22 P CB 0.197 31.840 31.700 -0.095 0.000 0.997 23 H N 0.856 119.927 119.070 0.001 0.000 2.897 23 H HA 0.270 4.832 4.556 0.009 0.000 0.347 23 H C 1.094 176.434 175.328 0.021 0.000 1.068 23 H CA 0.714 56.767 56.048 0.009 0.000 1.426 23 H CB 0.303 30.072 29.762 0.012 0.000 1.410 23 H HN -0.054 nan 8.280 nan 0.000 0.597 24 R N 1.000 121.576 120.500 0.127 0.000 2.885 24 R HA 0.198 4.541 4.340 0.006 0.000 0.260 24 R C -0.860 175.515 176.300 0.124 0.000 1.107 24 R CA -1.290 54.880 56.100 0.117 0.000 0.978 24 R CB 0.903 31.256 30.300 0.088 0.000 1.227 24 R HN 0.642 nan 8.270 nan 0.000 0.473 25 Y N 3.721 124.038 120.300 0.028 0.000 2.712 25 Y HA 0.060 4.604 4.550 -0.009 0.000 0.333 25 Y C -1.224 174.679 175.900 0.005 0.000 1.225 25 Y CA -0.473 57.637 58.100 0.017 0.000 1.499 25 Y CB 0.545 39.011 38.460 0.010 0.000 1.288 25 Y HN 0.283 nan 8.280 nan 0.000 0.575 26 P HA 0.177 nan 4.420 nan 0.000 0.228 26 P C -0.525 176.546 177.300 -0.382 0.000 1.873 26 P CA 0.065 62.554 63.100 -1.018 0.000 1.033 26 P CB 0.366 31.210 31.700 -1.425 0.000 1.707 27 M N -0.077 119.430 119.600 -0.155 0.000 2.416 27 M HA 0.204 4.687 4.480 0.006 0.000 0.337 27 M C -0.029 176.304 176.300 0.055 0.000 1.074 27 M CA -0.519 54.758 55.300 -0.037 0.000 0.968 27 M CB 0.436 33.040 32.600 0.006 0.000 1.472 27 M HN 0.035 nan 8.290 nan 0.000 0.539 28 L N 1.999 123.252 121.223 0.050 0.000 2.270 28 L HA 0.361 4.704 4.340 0.006 0.000 0.286 28 L C -0.069 176.813 176.870 0.019 0.000 1.059 28 L CA 0.381 55.250 54.840 0.048 0.000 0.839 28 L CB 0.125 42.234 42.059 0.083 0.000 1.221 28 L HN 0.220 nan 8.230 nan 0.000 0.431 29 L N 5.978 127.195 121.223 -0.010 0.000 2.984 29 L HA 0.366 4.710 4.340 0.006 0.000 0.246 29 L C -0.594 176.328 176.870 0.086 0.000 1.268 29 L CA -0.265 54.608 54.840 0.055 0.000 1.054 29 L CB 0.125 42.245 42.059 0.103 0.000 1.393 29 L HN 0.332 nan 8.230 nan 0.000 0.532 30 V N -1.046 118.874 119.914 0.010 0.000 2.525 30 V HA 0.268 4.391 4.120 0.006 0.000 0.299 30 V C -0.109 175.924 176.094 -0.102 0.000 1.034 30 V CA -0.497 61.801 62.300 -0.005 0.000 0.863 30 V CB 2.228 33.992 31.823 -0.098 0.000 0.999 30 V HN 0.085 nan 8.190 nan 0.000 0.423 31 D N 2.597 122.879 120.400 -0.198 0.000 2.323 31 D HA 0.161 4.804 4.640 0.006 0.000 0.218 31 D C 0.831 176.919 176.300 -0.353 0.000 0.973 31 D CA 0.647 54.504 54.000 -0.239 0.000 0.890 31 D CB 0.879 41.539 40.800 -0.234 0.000 1.011 31 D HN 0.456 nan 8.370 nan 0.000 0.499 32 R N -0.096 120.041 120.500 -0.604 0.000 2.643 32 R HA 0.480 4.823 4.340 0.006 0.000 0.269 32 R C -1.707 174.292 176.300 -0.502 0.000 1.037 32 R CA -0.524 55.225 56.100 -0.585 0.000 0.894 32 R CB 1.632 31.506 30.300 -0.710 0.000 1.238 32 R HN -0.186 nan 8.270 nan 0.000 0.459 33 I N 3.100 123.461 120.570 -0.348 0.000 2.355 33 I HA 0.201 4.375 4.170 0.006 0.000 0.288 33 I C 1.201 177.246 176.117 -0.120 0.000 0.999 33 I CA -0.418 60.755 61.300 -0.211 0.000 1.163 33 I CB 2.104 39.980 38.000 -0.206 0.000 1.316 33 I HN 0.826 nan 8.210 nan 0.000 0.454 34 T N 0.700 115.216 114.554 -0.063 0.000 3.044 34 T HA 0.174 4.528 4.350 0.006 0.000 0.255 34 T C 0.540 175.236 174.700 -0.006 0.000 1.073 34 T CA 0.244 62.323 62.100 -0.035 0.000 1.125 34 T CB 0.375 69.254 68.868 0.019 0.000 0.908 34 T HN 0.567 nan 8.240 nan 0.000 0.480 35 E N -0.254 119.956 120.200 0.015 0.000 2.321 35 E HA 0.586 4.940 4.350 0.006 0.000 0.278 35 E C -2.373 174.275 176.600 0.079 0.000 0.902 35 E CA -0.929 55.496 56.400 0.042 0.000 0.758 35 E CB 2.206 31.921 29.700 0.025 0.000 1.213 35 E HN 0.150 nan 8.360 nan 0.000 0.426 36 L N 3.150 124.443 121.223 0.116 0.000 2.562 36 L HA 0.340 4.683 4.340 0.006 0.000 0.266 36 L C -1.778 175.164 176.870 0.121 0.000 0.949 36 L CA -0.015 54.910 54.840 0.142 0.000 0.879 36 L CB 1.889 44.095 42.059 0.246 0.000 1.278 36 L HN 0.539 nan 8.230 nan 0.000 0.404 37 Q N 3.939 123.797 119.800 0.098 0.000 2.339 37 Q HA 0.741 5.084 4.340 0.006 0.000 0.268 37 Q C -0.225 175.823 176.000 0.079 0.000 1.027 37 Q CA -0.785 55.067 55.803 0.082 0.000 0.759 37 Q CB 2.027 30.809 28.738 0.073 0.000 1.244 37 Q HN 0.844 nan 8.270 nan 0.000 0.464 38 A N 2.656 125.516 122.820 0.066 0.000 2.587 38 A HA -0.047 4.277 4.320 0.006 0.000 0.235 38 A C 0.586 178.214 177.584 0.072 0.000 1.044 38 A CA 0.459 52.524 52.037 0.046 0.000 0.754 38 A CB -0.115 18.897 19.000 0.020 0.000 0.968 38 A HN 1.014 nan 8.150 nan 0.000 0.509 39 N N -0.689 118.077 118.700 0.109 0.000 2.809 39 N HA -0.212 4.532 4.740 0.006 0.000 0.244 39 N C 1.025 176.633 175.510 0.164 0.000 1.018 39 N CA 2.213 55.371 53.050 0.181 0.000 0.917 39 N CB -0.366 38.185 38.487 0.105 0.000 1.130 39 N HN 0.764 nan 8.380 nan 0.000 0.591 40 Q N -0.715 119.164 119.800 0.131 0.000 2.606 40 Q HA 0.257 4.601 4.340 0.006 0.000 0.215 40 Q C 0.469 176.542 176.000 0.121 0.000 0.908 40 Q CA 1.176 57.050 55.803 0.117 0.000 0.908 40 Q CB 0.529 29.319 28.738 0.087 0.000 1.120 40 Q HN 0.671 nan 8.270 nan 0.000 0.628 41 K N -0.976 119.490 120.400 0.110 0.000 2.607 41 K HA 0.630 4.954 4.320 0.006 0.000 0.287 41 K C -1.432 175.227 176.600 0.097 0.000 0.996 41 K CA -0.675 55.678 56.287 0.109 0.000 0.876 41 K CB 1.481 34.043 32.500 0.103 0.000 1.496 41 K HN 0.051 nan 8.250 nan 0.000 0.415 42 I N 1.084 121.708 120.570 0.090 0.000 2.865 42 I HA 0.575 4.749 4.170 0.006 0.000 0.302 42 I C -1.749 174.380 176.117 0.020 0.000 1.140 42 I CA -1.169 60.170 61.300 0.065 0.000 1.021 42 I CB 2.416 40.462 38.000 0.075 0.000 1.233 42 I HN 0.503 nan 8.210 nan 0.000 0.427 43 V N 6.442 126.339 119.914 -0.030 0.000 2.524 43 V HA 0.863 4.987 4.120 0.006 0.000 0.297 43 V C -0.273 175.766 176.094 -0.091 0.000 1.035 43 V CA -0.188 62.022 62.300 -0.150 0.000 0.867 43 V CB 1.137 32.829 31.823 -0.217 0.000 1.004 43 V HN 0.890 nan 8.190 nan 0.000 0.426 44 A N 4.699 127.488 122.820 -0.051 0.000 2.552 44 A HA 1.095 5.419 4.320 0.006 0.000 0.288 44 A C -1.527 176.080 177.584 0.037 0.000 1.193 44 A CA -0.628 51.398 52.037 -0.018 0.000 0.713 44 A CB 2.294 21.267 19.000 -0.045 0.000 1.305 44 A HN 1.524 nan 8.150 nan 0.000 0.424 45 Y N -1.425 118.788 120.300 -0.144 0.000 2.656 45 Y HA 0.791 5.309 4.550 -0.053 0.000 0.334 45 Y C -1.024 174.746 175.900 -0.218 0.000 1.179 45 Y CA -0.986 56.916 58.100 -0.329 0.000 1.050 45 Y CB 1.381 39.675 38.460 -0.278 0.000 1.308 45 Y HN 0.749 nan 8.280 nan 0.000 0.456 46 K N 2.293 122.602 120.400 -0.152 0.000 2.443 46 K HA 0.423 4.747 4.320 0.006 0.000 0.252 46 K C -1.574 175.020 176.600 -0.010 0.000 0.933 46 K CA -0.785 55.450 56.287 -0.088 0.000 0.792 46 K CB 1.441 33.914 32.500 -0.045 0.000 1.185 46 K HN 0.876 nan 8.250 nan 0.000 0.425 47 N N 3.560 122.289 118.700 0.049 0.000 2.529 47 N HA 0.243 4.987 4.740 0.006 0.000 0.278 47 N C -0.518 174.970 175.510 -0.036 0.000 1.146 47 N CA -0.151 52.926 53.050 0.045 0.000 0.980 47 N CB 0.693 39.239 38.487 0.099 0.000 1.124 47 N HN 0.451 nan 8.380 nan 0.000 0.458 48 I N 1.220 121.759 120.570 -0.050 0.000 2.339 48 I HA 0.248 4.421 4.170 0.006 0.000 0.290 48 I C 0.848 177.025 176.117 0.101 0.000 0.994 48 I CA -0.296 60.995 61.300 -0.015 0.000 1.191 48 I CB 0.748 38.700 38.000 -0.080 0.000 1.343 48 I HN 0.282 nan 8.210 nan 0.000 0.458 49 T N 4.190 118.867 114.554 0.204 0.000 2.916 49 T HA 0.382 4.736 4.350 0.006 0.000 0.292 49 T C 0.578 175.466 174.700 0.314 0.000 1.064 49 T CA -0.371 61.852 62.100 0.204 0.000 1.011 49 T CB 1.178 70.145 68.868 0.166 0.000 1.152 49 T HN 0.346 nan 8.240 nan 0.000 0.510 50 F N 2.680 122.671 119.950 0.068 0.000 2.293 50 F HA 0.189 4.713 4.527 -0.005 0.000 0.300 50 F C 1.894 177.837 175.800 0.239 0.000 1.086 50 F CA 1.207 59.229 58.000 0.037 0.000 1.375 50 F CB -0.150 38.825 39.000 -0.041 0.000 1.045 50 F HN 0.678 nan 8.300 nan 0.000 0.516 51 N N 1.076 119.897 118.700 0.200 0.000 2.585 51 N HA -0.080 4.664 4.740 0.006 0.000 0.213 51 N C -0.727 174.844 175.510 0.102 0.000 1.385 51 N CA 0.078 53.198 53.050 0.117 0.000 0.871 51 N CB -0.256 38.315 38.487 0.140 0.000 1.154 51 N HN 0.465 nan 8.380 nan 0.000 0.474 52 E N -0.302 119.973 120.200 0.125 0.000 2.183 52 E HA 0.020 4.374 4.350 0.006 0.000 0.271 52 E C -0.122 176.446 176.600 -0.053 0.000 0.919 52 E CA -0.596 55.843 56.400 0.065 0.000 0.781 52 E CB 1.716 31.440 29.700 0.040 0.000 1.140 52 E HN 0.094 nan 8.360 nan 0.000 0.402 53 D N 1.901 122.275 120.400 -0.043 0.000 2.158 53 D HA -0.182 4.462 4.640 0.006 0.000 0.197 53 D C 1.791 177.989 176.300 -0.171 0.000 0.995 53 D CA 1.604 55.560 54.000 -0.073 0.000 0.846 53 D CB 0.191 40.982 40.800 -0.015 0.000 0.941 53 D HN 0.353 nan 8.370 nan 0.000 0.456 54 V N -1.503 118.224 119.914 -0.312 0.000 2.453 54 V HA -0.245 3.879 4.120 0.006 0.000 0.252 54 V C 2.112 177.985 176.094 -0.369 0.000 1.068 54 V CA 1.525 63.571 62.300 -0.423 0.000 1.070 54 V CB -1.470 29.954 31.823 -0.664 0.000 0.664 54 V HN 0.167 nan 8.190 nan 0.000 0.461 55 F N 0.969 120.831 119.950 -0.147 0.000 2.699 55 F HA 0.056 4.549 4.527 -0.057 0.000 0.298 55 F C 2.320 178.045 175.800 -0.125 0.000 1.154 55 F CA 0.736 58.649 58.000 -0.146 0.000 1.457 55 F CB -0.472 38.369 39.000 -0.265 0.000 1.106 55 F HN 0.212 nan 8.300 nan 0.000 0.585 56 N N 0.094 118.799 118.700 0.008 0.000 2.396 56 N HA -0.041 4.703 4.740 0.006 0.000 0.180 56 N C 1.871 177.405 175.510 0.040 0.000 1.028 56 N CA 1.197 54.259 53.050 0.021 0.000 0.893 56 N CB -0.032 38.451 38.487 -0.007 0.000 0.967 56 N HN 0.325 nan 8.380 nan 0.000 0.440 57 G N -2.008 106.796 108.800 0.006 0.000 3.651 57 G HA2 -0.012 3.951 3.960 0.006 0.000 0.267 57 G HA3 -0.012 3.951 3.960 0.006 0.000 0.267 57 G C -0.144 174.699 174.900 -0.095 0.000 1.009 57 G CA -0.083 45.015 45.100 -0.004 0.000 0.866 57 G HN 0.253 nan 8.290 nan 0.000 0.488 58 H N -0.028 118.885 119.070 -0.262 0.000 2.439 58 H HA 0.478 5.041 4.556 0.012 0.000 0.228 58 H C -1.491 173.621 175.328 -0.360 0.000 1.423 58 H CA -0.525 55.059 56.048 -0.772 0.000 1.386 58 H CB -0.173 29.159 29.762 -0.716 0.000 1.641 58 H HN 0.056 nan 8.280 nan 0.000 0.508 59 F N 1.444 121.491 119.950 0.162 0.000 2.603 59 F HA 0.415 4.949 4.527 0.012 0.000 0.317 59 F C -2.056 173.801 175.800 0.094 0.000 1.066 59 F CA -2.584 55.441 58.000 0.041 0.000 0.941 59 F CB 1.259 40.217 39.000 -0.070 0.000 1.291 59 F HN 0.141 nan 8.300 nan 0.000 0.472 60 P HA -0.017 nan 4.420 nan 0.000 0.261 60 P C -0.276 177.128 177.300 0.174 0.000 1.183 60 P CA 0.610 63.824 63.100 0.189 0.000 0.761 60 P CB 0.483 32.264 31.700 0.136 0.000 0.785 61 N N 0.192 118.994 118.700 0.170 0.000 2.936 61 N HA -0.189 4.554 4.740 0.006 0.000 0.236 61 N C 0.067 175.646 175.510 0.115 0.000 0.930 61 N CA 1.317 54.438 53.050 0.119 0.000 0.966 61 N CB -1.229 37.303 38.487 0.075 0.000 1.090 61 N HN 0.619 nan 8.380 nan 0.000 0.592 62 K N 0.624 121.131 120.400 0.179 0.000 2.865 62 K HA 0.190 4.513 4.320 0.006 0.000 0.215 62 K C -2.881 173.884 176.600 0.275 0.000 1.120 62 K CA -1.085 55.309 56.287 0.179 0.000 1.037 62 K CB 1.612 34.196 32.500 0.139 0.000 1.233 62 K HN -0.172 nan 8.250 nan 0.000 0.577 63 P HA 0.121 nan 4.420 nan 0.000 0.270 63 P C -0.655 176.769 177.300 0.206 0.000 1.242 63 P CA 0.123 63.320 63.100 0.162 0.000 0.768 63 P CB 0.484 32.116 31.700 -0.113 0.000 0.820 64 I N 4.599 125.464 120.570 0.493 0.000 2.500 64 I HA 0.219 4.393 4.170 0.006 0.000 0.286 64 I C 0.180 176.638 176.117 0.569 0.000 1.063 64 I CA -1.131 60.472 61.300 0.506 0.000 1.062 64 I CB 1.513 39.807 38.000 0.489 0.000 1.223 64 I HN 0.159 nan 8.210 nan 0.000 0.435 65 F N 8.839 129.034 119.950 0.409 0.000 2.602 65 F HA 0.202 4.805 4.527 0.127 0.000 0.385 65 F C -1.910 173.783 175.800 -0.178 0.000 1.063 65 F CA -1.369 56.688 58.000 0.094 0.000 1.233 65 F CB 0.394 39.481 39.000 0.145 0.000 1.067 65 F HN 0.234 nan 8.300 nan 0.000 0.564 66 P HA 0.075 nan 4.420 nan 0.000 0.264 66 P C 0.564 177.562 177.300 -0.504 0.000 1.193 66 P CA 0.452 62.999 63.100 -0.922 0.000 0.763 66 P CB 0.819 31.880 31.700 -1.066 0.000 0.810 67 G N 2.572 111.108 108.800 -0.440 0.000 2.442 67 G HA2 -0.233 3.730 3.960 0.006 0.000 0.219 67 G HA3 -0.233 3.730 3.960 0.006 0.000 0.219 67 G C 1.306 176.160 174.900 -0.077 0.000 1.141 67 G CA 1.021 45.810 45.100 -0.517 0.000 0.763 67 G HN 0.498 nan 8.290 nan 0.000 0.554 68 V N -1.080 118.753 119.914 -0.136 0.000 2.759 68 V HA 0.074 4.198 4.120 0.006 0.000 0.256 68 V C 2.485 178.543 176.094 -0.061 0.000 1.080 68 V CA 1.194 63.484 62.300 -0.017 0.000 1.101 68 V CB -0.408 31.377 31.823 -0.064 0.000 0.698 68 V HN 0.327 nan 8.190 nan 0.000 0.477 69 L N -0.726 120.385 121.223 -0.188 0.000 2.418 69 L HA 0.140 4.484 4.340 0.006 0.000 0.218 69 L C 2.492 179.451 176.870 0.149 0.000 1.125 69 L CA 0.984 55.722 54.840 -0.170 0.000 0.835 69 L CB -0.247 41.445 42.059 -0.611 0.000 0.953 69 L HN 0.294 nan 8.230 nan 0.000 0.454 70 I N -0.828 119.894 120.570 0.254 0.000 2.286 70 I HA -0.199 3.975 4.170 0.006 0.000 0.245 70 I C 2.389 178.643 176.117 0.229 0.000 1.104 70 I CA 0.800 62.350 61.300 0.416 0.000 1.397 70 I CB -0.078 38.196 38.000 0.457 0.000 1.072 70 I HN 0.007 nan 8.210 nan 0.000 0.417 71 V N 0.783 120.790 119.914 0.154 0.000 2.427 71 V HA -0.247 3.877 4.120 0.006 0.000 0.248 71 V C 2.495 178.513 176.094 -0.126 0.000 1.051 71 V CA 1.913 64.222 62.300 0.014 0.000 1.048 71 V CB -0.592 31.252 31.823 0.036 0.000 0.666 71 V HN 0.397 nan 8.190 nan 0.000 0.456 72 E N 1.303 121.447 120.200 -0.093 0.000 2.077 72 E HA -0.138 4.216 4.350 0.006 0.000 0.193 72 E C 2.198 178.657 176.600 -0.235 0.000 0.989 72 E CA 1.684 57.994 56.400 -0.149 0.000 0.800 72 E CB -0.802 28.852 29.700 -0.077 0.000 0.746 72 E HN 0.465 nan 8.360 nan 0.000 0.452 73 G N -0.084 108.577 108.800 -0.233 0.000 2.422 73 G HA2 -0.206 3.758 3.960 0.006 0.000 0.218 73 G HA3 -0.206 3.758 3.960 0.006 0.000 0.218 73 G C 1.580 175.827 174.900 -1.089 0.000 1.140 73 G CA 0.872 45.635 45.100 -0.562 0.000 0.775 73 G HN 0.258 nan 8.290 nan 0.000 0.545 74 M N 0.639 119.786 119.600 -0.754 0.000 2.200 74 M HA 0.117 4.601 4.480 0.006 0.000 0.265 74 M C 3.025 179.101 176.300 -0.373 0.000 1.066 74 M CA 1.109 56.090 55.300 -0.531 0.000 1.127 74 M CB -0.115 32.360 32.600 -0.209 0.000 1.379 74 M HN 0.289 nan 8.290 nan 0.000 0.420 75 A N 0.444 122.996 122.820 -0.448 0.000 1.877 75 A HA -0.206 4.117 4.320 0.006 0.000 0.216 75 A C 2.014 179.496 177.584 -0.170 0.000 1.186 75 A CA 1.555 53.212 52.037 -0.634 0.000 0.620 75 A CB -0.749 17.625 19.000 -1.044 0.000 0.822 75 A HN 0.538 nan 8.150 nan 0.000 0.443 76 Q N -0.287 119.381 119.800 -0.219 0.000 2.135 76 Q HA -0.130 4.214 4.340 0.006 0.000 0.204 76 Q C 2.458 178.420 176.000 -0.063 0.000 0.981 76 Q CA 1.716 57.425 55.803 -0.156 0.000 0.856 76 Q CB -0.246 28.289 28.738 -0.337 0.000 0.902 76 Q HN 0.636 nan 8.270 nan 0.000 0.425 77 S N 0.334 115.932 115.700 -0.169 0.000 2.356 77 S HA -0.128 4.346 4.470 0.006 0.000 0.223 77 S C 1.941 176.581 174.600 0.067 0.000 1.032 77 S CA 1.176 59.325 58.200 -0.084 0.000 1.005 77 S CB -0.548 62.558 63.200 -0.156 0.000 0.867 77 S HN 0.642 nan 8.310 nan 0.000 0.449 78 G N 1.049 109.899 108.800 0.083 0.000 2.402 78 G HA2 -0.030 3.934 3.960 0.006 0.000 0.216 78 G HA3 -0.030 3.934 3.960 0.006 0.000 0.216 78 G C 1.443 176.465 174.900 0.203 0.000 1.162 78 G CA 0.870 46.079 45.100 0.182 0.000 0.777 78 G HN 0.560 nan 8.290 nan 0.000 0.539 79 G N 0.165 109.131 108.800 0.275 0.000 2.432 79 G HA2 -0.175 3.789 3.960 0.006 0.000 0.219 79 G HA3 -0.175 3.789 3.960 0.006 0.000 0.219 79 G C 1.593 176.549 174.900 0.094 0.000 1.135 79 G CA 0.744 45.935 45.100 0.152 0.000 0.767 79 G HN 0.372 nan 8.290 nan 0.000 0.550 80 F N 0.534 120.482 119.950 -0.004 0.000 2.186 80 F HA 0.054 4.592 4.527 0.018 0.000 0.299 80 F C 2.277 178.053 175.800 -0.040 0.000 1.090 80 F CA 1.023 59.010 58.000 -0.022 0.000 1.307 80 F CB -0.006 38.943 39.000 -0.085 0.000 1.019 80 F HN 0.128 nan 8.300 nan 0.000 0.489 81 L N 0.823 122.148 121.223 0.171 0.000 2.017 81 L HA -0.041 4.303 4.340 0.006 0.000 0.208 81 L C 2.393 179.155 176.870 -0.180 0.000 1.073 81 L CA 2.212 57.084 54.840 0.053 0.000 0.745 81 L CB -1.485 40.628 42.059 0.091 0.000 0.894 81 L HN 0.105 nan 8.230 nan 0.000 0.432 82 A N -0.915 121.724 122.820 -0.302 0.000 1.877 82 A HA -0.234 4.089 4.320 0.006 0.000 0.216 82 A C 2.275 179.411 177.584 -0.746 0.000 1.186 82 A CA 1.818 53.336 52.037 -0.865 0.000 0.620 82 A CB -1.233 17.227 19.000 -0.898 0.000 0.822 82 A HN 0.553 nan 8.150 nan 0.000 0.443 83 F N 2.001 121.669 119.950 -0.471 0.000 2.046 83 F HA -0.229 4.302 4.527 0.007 0.000 0.297 83 F C 2.823 178.492 175.800 -0.218 0.000 1.123 83 F CA 2.766 60.615 58.000 -0.252 0.000 1.199 83 F CB -0.842 38.018 39.000 -0.233 0.000 0.972 83 F HN 0.339 nan 8.300 nan 0.000 0.474 84 T N -2.544 111.800 114.554 -0.351 0.000 2.881 84 T HA -0.167 4.187 4.350 0.006 0.000 0.270 84 T C 2.150 176.669 174.700 -0.300 0.000 1.068 84 T CA 1.439 63.345 62.100 -0.324 0.000 1.131 84 T CB -0.941 67.778 68.868 -0.249 0.000 0.871 84 T HN 0.267 nan 8.240 nan 0.000 0.479 85 S N 1.570 117.060 115.700 -0.350 0.000 2.383 85 S HA 0.068 4.542 4.470 0.006 0.000 0.229 85 S C 1.877 176.252 174.600 -0.374 0.000 1.030 85 S CA 1.220 59.244 58.200 -0.294 0.000 1.002 85 S CB -0.425 62.587 63.200 -0.314 0.000 0.829 85 S HN 0.475 nan 8.310 nan 0.000 0.467 86 L N -1.249 119.591 121.223 -0.638 0.000 2.202 86 L HA 0.108 4.452 4.340 0.006 0.000 0.205 86 L C 1.761 178.075 176.870 -0.928 0.000 1.083 86 L CA 0.663 54.959 54.840 -0.907 0.000 0.790 86 L CB -0.130 41.003 42.059 -1.544 0.000 0.942 86 L HN 0.411 nan 8.230 nan 0.000 0.452 87 W N -0.132 120.847 121.300 -0.535 0.000 2.714 87 W HA 0.441 5.103 4.660 0.004 0.000 0.353 87 W C 1.061 177.387 176.519 -0.321 0.000 0.999 87 W CA 0.498 57.567 57.345 -0.461 0.000 1.629 87 W CB -0.284 28.776 29.460 -0.667 0.000 1.106 87 W HN 0.199 nan 8.180 nan 0.000 0.545 88 G N 2.144 110.878 108.800 -0.111 0.000 2.601 88 G HA2 -0.343 3.621 3.960 0.006 0.000 0.252 88 G HA3 -0.343 3.621 3.960 0.006 0.000 0.252 88 G C -0.898 174.094 174.900 0.153 0.000 1.294 88 G CA -0.299 44.825 45.100 0.040 0.000 0.912 88 G HN 0.064 nan 8.290 nan 0.000 0.574 89 F N 3.049 123.077 119.950 0.130 0.000 2.462 89 F HA 0.533 5.064 4.527 0.006 0.000 0.354 89 F C 0.177 176.083 175.800 0.177 0.000 1.192 89 F CA -0.688 57.436 58.000 0.205 0.000 1.173 89 F CB 0.418 39.620 39.000 0.336 0.000 1.402 89 F HN 0.366 nan 8.300 nan 0.000 0.595 90 D N 8.148 128.472 120.400 -0.128 0.000 2.375 90 D HA 0.264 4.907 4.640 0.006 0.000 0.259 90 D C -2.259 173.931 176.300 -0.183 0.000 1.235 90 D CA -1.766 52.150 54.000 -0.141 0.000 0.924 90 D CB 2.014 42.815 40.800 0.001 0.000 1.143 90 D HN 0.185 nan 8.370 nan 0.000 0.529 91 P HA -0.113 nan 4.420 nan 0.000 0.218 91 P C 1.230 178.433 177.300 -0.161 0.000 1.148 91 P CA 0.866 63.809 63.100 -0.263 0.000 0.822 91 P CB 0.624 32.175 31.700 -0.249 0.000 0.784 92 E N -0.242 119.881 120.200 -0.129 0.000 2.005 92 E HA -0.168 4.186 4.350 0.006 0.000 0.198 92 E C 2.030 178.555 176.600 -0.125 0.000 1.010 92 E CA 1.191 57.528 56.400 -0.105 0.000 0.825 92 E CB -0.945 28.707 29.700 -0.081 0.000 0.769 92 E HN 0.168 nan 8.360 nan 0.000 0.456 93 I N 1.371 121.862 120.570 -0.132 0.000 2.264 93 I HA -0.238 3.935 4.170 0.006 0.000 0.248 93 I C 2.578 178.585 176.117 -0.182 0.000 1.111 93 I CA 1.096 62.268 61.300 -0.214 0.000 1.382 93 I CB -1.526 36.248 38.000 -0.376 0.000 1.060 93 I HN 0.012 nan 8.210 nan 0.000 0.418 94 A N 1.055 123.817 122.820 -0.097 0.000 1.948 94 A HA -0.254 4.070 4.320 0.006 0.000 0.220 94 A C 2.302 179.670 177.584 -0.360 0.000 1.177 94 A CA 1.876 53.653 52.037 -0.433 0.000 0.636 94 A CB -0.580 18.131 19.000 -0.482 0.000 0.815 94 A HN 0.427 nan 8.150 nan 0.000 0.449 95 K N -0.685 119.578 120.400 -0.229 0.000 2.288 95 K HA -0.053 4.271 4.320 0.006 0.000 0.201 95 K C 1.611 178.114 176.600 -0.162 0.000 1.048 95 K CA 1.407 57.588 56.287 -0.176 0.000 0.956 95 K CB -0.172 32.253 32.500 -0.126 0.000 0.746 95 K HN 0.703 nan 8.250 nan 0.000 0.461 96 T N -1.243 113.203 114.554 -0.181 0.000 3.144 96 T HA 0.149 4.503 4.350 0.006 0.000 0.249 96 T C 0.254 174.851 174.700 -0.172 0.000 1.089 96 T CA -0.309 61.696 62.100 -0.159 0.000 0.989 96 T CB 0.177 68.950 68.868 -0.159 0.000 0.992 96 T HN -0.188 nan 8.240 nan 0.000 0.540 97 K N 0.802 121.077 120.400 -0.208 0.000 2.435 97 K HA 0.691 5.015 4.320 0.006 0.000 0.251 97 K C -1.518 174.986 176.600 -0.159 0.000 0.954 97 K CA -0.984 55.195 56.287 -0.181 0.000 0.820 97 K CB 2.576 34.949 32.500 -0.211 0.000 1.292 97 K HN 0.173 nan 8.250 nan 0.000 0.436 98 I N 0.661 121.180 120.570 -0.085 0.000 2.534 98 I HA 0.256 4.430 4.170 0.006 0.000 0.288 98 I C -1.584 174.505 176.117 -0.046 0.000 1.077 98 I CA -0.881 60.388 61.300 -0.051 0.000 1.051 98 I CB 2.024 40.033 38.000 0.015 0.000 1.234 98 I HN 0.281 nan 8.210 nan 0.000 0.425 99 V N 9.331 129.214 119.914 -0.051 0.000 2.328 99 V HA 0.430 4.554 4.120 0.006 0.000 0.278 99 V C -0.703 175.361 176.094 -0.050 0.000 1.021 99 V CA -0.445 61.775 62.300 -0.134 0.000 0.838 99 V CB 0.540 32.293 31.823 -0.117 0.000 0.999 99 V HN 0.650 nan 8.190 nan 0.000 0.447 100 Y N 2.789 123.024 120.300 -0.108 0.000 2.549 100 Y HA 0.843 5.396 4.550 0.005 0.000 0.339 100 Y C -1.050 174.753 175.900 -0.161 0.000 1.053 100 Y CA -1.673 56.413 58.100 -0.024 0.000 1.105 100 Y CB 1.321 39.789 38.460 0.013 0.000 1.258 100 Y HN 0.369 nan 8.280 nan 0.000 0.478 101 F N 2.718 122.864 119.950 0.327 0.000 2.408 101 F HA 0.412 4.946 4.527 0.010 0.000 0.344 101 F C 0.990 176.954 175.800 0.274 0.000 1.112 101 F CA -0.591 57.540 58.000 0.219 0.000 1.096 101 F CB 1.819 40.898 39.000 0.132 0.000 1.129 101 F HN 0.649 nan 8.300 nan 0.000 0.486 102 M N 0.542 120.331 119.600 0.314 0.000 2.299 102 M HA 0.068 4.552 4.480 0.006 0.000 0.264 102 M C 0.596 177.021 176.300 0.209 0.000 1.095 102 M CA 0.837 56.293 55.300 0.259 0.000 1.165 102 M CB 0.030 32.740 32.600 0.183 0.000 1.349 102 M HN 0.672 nan 8.290 nan 0.000 0.446 103 T N -1.303 113.380 114.554 0.214 0.000 2.887 103 T HA 0.775 5.128 4.350 0.006 0.000 0.292 103 T C -0.692 174.113 174.700 0.175 0.000 1.087 103 T CA -0.844 61.353 62.100 0.162 0.000 1.009 103 T CB 2.465 71.403 68.868 0.118 0.000 1.203 103 T HN 0.108 nan 8.240 nan 0.000 0.518 104 I N 0.672 121.307 120.570 0.108 0.000 2.752 104 I HA 0.635 4.809 4.170 0.006 0.000 0.295 104 I C -1.500 174.644 176.117 0.045 0.000 1.219 104 I CA -0.634 60.707 61.300 0.067 0.000 1.030 104 I CB 2.504 40.523 38.000 0.032 0.000 1.259 104 I HN 0.774 nan 8.210 nan 0.000 0.423 105 D N 3.836 124.252 120.400 0.026 0.000 2.639 105 D HA 0.343 4.987 4.640 0.006 0.000 0.271 105 D C -1.130 175.164 176.300 -0.010 0.000 1.254 105 D CA -0.295 53.714 54.000 0.014 0.000 0.810 105 D CB 1.459 42.276 40.800 0.027 0.000 1.351 105 D HN 0.328 nan 8.370 nan 0.000 0.427 106 K N -0.269 120.122 120.400 -0.016 0.000 3.156 106 K HA -0.088 4.236 4.320 0.006 0.000 0.266 106 K C -0.638 175.917 176.600 -0.076 0.000 0.966 106 K CA 0.340 56.608 56.287 -0.033 0.000 0.719 106 K CB -2.463 30.026 32.500 -0.018 0.000 1.333 106 K HN 0.221 nan 8.250 nan 0.000 0.468 107 V N 0.780 120.628 119.914 -0.110 0.000 2.546 107 V HA 0.301 4.425 4.120 0.006 0.000 0.284 107 V C 0.638 176.548 176.094 -0.306 0.000 1.050 107 V CA -0.140 62.017 62.300 -0.239 0.000 0.981 107 V CB 1.399 33.066 31.823 -0.261 0.000 0.990 107 V HN 0.239 nan 8.190 nan 0.000 0.474 108 K N 4.633 124.771 120.400 -0.437 0.000 2.581 108 K HA 0.492 4.816 4.320 0.006 0.000 0.249 108 K C -1.658 174.700 176.600 -0.403 0.000 0.966 108 K CA -0.364 55.729 56.287 -0.324 0.000 0.811 108 K CB 2.020 34.444 32.500 -0.127 0.000 1.223 108 K HN 0.431 nan 8.250 nan 0.000 0.438 109 F N 2.312 122.294 119.950 0.052 0.000 2.404 109 F HA 0.403 4.931 4.527 0.002 0.000 0.354 109 F C 1.444 177.278 175.800 0.057 0.000 1.122 109 F CA -0.556 57.482 58.000 0.063 0.000 1.080 109 F CB 1.326 40.371 39.000 0.075 0.000 1.131 109 F HN 0.383 nan 8.300 nan 0.000 0.471 110 R N 2.314 122.937 120.500 0.206 0.000 2.191 110 R HA 0.421 4.765 4.340 0.006 0.000 0.196 110 R C -0.209 176.169 176.300 0.129 0.000 0.991 110 R CA 0.374 56.553 56.100 0.132 0.000 1.075 110 R CB 0.667 31.015 30.300 0.080 0.000 1.040 110 R HN 0.477 nan 8.270 nan 0.000 0.526 111 I N 1.576 122.234 120.570 0.147 0.000 2.686 111 I HA 0.330 4.504 4.170 0.006 0.000 0.295 111 I C -2.572 173.631 176.117 0.144 0.000 1.114 111 I CA -2.713 58.660 61.300 0.121 0.000 1.038 111 I CB 2.515 40.569 38.000 0.088 0.000 1.238 111 I HN -0.241 nan 8.210 nan 0.000 0.420 112 P HA 0.192 nan 4.420 nan 0.000 0.276 112 P C -0.850 176.536 177.300 0.145 0.000 1.230 112 P CA -0.254 62.932 63.100 0.142 0.000 0.776 112 P CB 0.751 32.528 31.700 0.128 0.000 0.888 113 V N 3.542 123.568 119.914 0.188 0.000 2.439 113 V HA 0.503 4.627 4.120 0.006 0.000 0.282 113 V C 0.696 176.917 176.094 0.210 0.000 1.039 113 V CA -0.096 62.310 62.300 0.176 0.000 0.913 113 V CB 1.203 33.145 31.823 0.199 0.000 0.983 113 V HN 0.771 nan 8.190 nan 0.000 0.460 114 T N 3.294 117.923 114.554 0.126 0.000 2.888 114 T HA 0.634 4.988 4.350 0.006 0.000 0.288 114 T C -3.095 171.621 174.700 0.027 0.000 1.063 114 T CA -2.657 59.494 62.100 0.086 0.000 1.010 114 T CB 2.087 70.977 68.868 0.037 0.000 1.214 114 T HN 0.325 nan 8.240 nan 0.000 0.533 115 P HA 0.338 nan 4.420 nan 0.000 0.263 115 P C 0.975 178.270 177.300 -0.008 0.000 1.195 115 P CA 1.378 64.452 63.100 -0.043 0.000 0.762 115 P CB 0.239 31.883 31.700 -0.093 0.000 0.799 116 G N 2.031 110.838 108.800 0.012 0.000 2.255 116 G HA2 -0.143 3.821 3.960 0.006 0.000 0.196 116 G HA3 -0.143 3.821 3.960 0.006 0.000 0.196 116 G C -0.169 174.722 174.900 -0.015 0.000 0.998 116 G CA -0.476 44.623 45.100 -0.001 0.000 0.656 116 G HN 0.470 nan 8.290 nan 0.000 0.490 117 D N 0.139 120.527 120.400 -0.019 0.000 2.264 117 D HA 0.524 5.168 4.640 0.006 0.000 0.249 117 D C 0.557 176.815 176.300 -0.070 0.000 1.070 117 D CA -0.270 53.705 54.000 -0.042 0.000 0.912 117 D CB 1.200 41.980 40.800 -0.033 0.000 1.193 117 D HN 0.374 nan 8.370 nan 0.000 0.427 118 R N 2.259 122.700 120.500 -0.099 0.000 2.278 118 R HA 0.274 4.618 4.340 0.006 0.000 0.322 118 R C -0.955 175.251 176.300 -0.157 0.000 1.058 118 R CA -0.753 55.261 56.100 -0.144 0.000 0.991 118 R CB 0.017 30.167 30.300 -0.250 0.000 1.140 118 R HN 0.199 nan 8.270 nan 0.000 0.518 119 L N 3.933 125.050 121.223 -0.178 0.000 2.433 119 L HA 0.213 4.557 4.340 0.006 0.000 0.284 119 L C -0.332 176.295 176.870 -0.404 0.000 1.120 119 L CA 0.538 55.221 54.840 -0.261 0.000 0.879 119 L CB 0.659 42.517 42.059 -0.334 0.000 1.232 119 L HN 0.619 nan 8.230 nan 0.000 0.454 120 E N 4.159 124.214 120.200 -0.242 0.000 2.229 120 E HA 0.194 4.548 4.350 0.006 0.000 0.283 120 E C -1.341 175.194 176.600 -0.108 0.000 1.030 120 E CA -0.460 55.832 56.400 -0.181 0.000 0.836 120 E CB 0.599 30.308 29.700 0.015 0.000 1.068 120 E HN 0.558 nan 8.360 nan 0.000 0.401 121 Y N 2.606 122.925 120.300 0.032 0.000 2.320 121 Y HA 0.262 4.822 4.550 0.016 0.000 0.334 121 Y C 0.184 176.035 175.900 -0.081 0.000 1.055 121 Y CA -0.794 57.330 58.100 0.040 0.000 1.143 121 Y CB 1.126 39.585 38.460 -0.002 0.000 1.193 121 Y HN 0.419 nan 8.280 nan 0.000 0.477 122 H N 5.050 124.232 119.070 0.186 0.000 2.866 122 H HA 0.313 4.871 4.556 0.004 0.000 0.287 122 H C -1.095 174.296 175.328 0.105 0.000 1.106 122 H CA -0.522 55.597 56.048 0.118 0.000 1.396 122 H CB 1.062 30.873 29.762 0.081 0.000 1.469 122 H HN 0.394 nan 8.280 nan 0.000 0.500 123 L N 2.783 124.109 121.223 0.172 0.000 2.333 123 L HA 0.411 4.755 4.340 0.006 0.000 0.269 123 L C 0.480 177.431 176.870 0.135 0.000 1.010 123 L CA -0.639 54.286 54.840 0.141 0.000 0.818 123 L CB 2.175 44.304 42.059 0.117 0.000 1.306 123 L HN 0.719 nan 8.230 nan 0.000 0.430 124 E N 0.409 120.688 120.200 0.131 0.000 2.416 124 E HA 0.562 4.916 4.350 0.006 0.000 0.273 124 E C -1.512 175.176 176.600 0.146 0.000 0.935 124 E CA -0.881 55.596 56.400 0.128 0.000 0.784 124 E CB 2.255 32.019 29.700 0.106 0.000 1.301 124 E HN 0.142 nan 8.360 nan 0.000 0.454 125 V N 3.408 123.418 119.914 0.160 0.000 2.372 125 V HA 0.051 4.174 4.120 0.006 0.000 0.261 125 V C 1.250 177.415 176.094 0.118 0.000 1.055 125 V CA -0.145 62.268 62.300 0.190 0.000 0.930 125 V CB 0.138 32.109 31.823 0.248 0.000 1.031 125 V HN 0.705 nan 8.190 nan 0.000 0.479 126 L N 4.102 125.384 121.223 0.098 0.000 2.056 126 L HA 0.059 4.403 4.340 0.006 0.000 0.207 126 L C 1.057 177.928 176.870 0.003 0.000 1.078 126 L CA 1.278 56.147 54.840 0.049 0.000 0.749 126 L CB -0.262 41.826 42.059 0.049 0.000 0.901 126 L HN 0.797 nan 8.230 nan 0.000 0.433 127 K N -0.619 119.773 120.400 -0.013 0.000 2.736 127 K HA 0.366 4.690 4.320 0.006 0.000 0.290 127 K C -1.559 174.918 176.600 -0.203 0.000 1.033 127 K CA -0.885 55.319 56.287 -0.138 0.000 0.852 127 K CB 1.440 33.850 32.500 -0.149 0.000 1.494 127 K HN 0.120 nan 8.250 nan 0.000 0.378 128 H N -0.597 118.188 119.070 -0.476 0.000 3.046 128 H HA 0.641 5.201 4.556 0.007 0.000 0.363 128 H C -1.686 173.308 175.328 -0.557 0.000 1.203 128 H CA -0.989 54.585 56.048 -0.789 0.000 1.169 128 H CB 2.155 30.773 29.762 -1.908 0.000 1.851 128 H HN 0.548 nan 8.280 nan 0.000 0.546 129 K N 2.691 122.877 120.400 -0.357 0.000 2.687 129 K HA 0.439 4.763 4.320 0.006 0.000 0.249 129 K C 0.608 177.155 176.600 -0.089 0.000 0.994 129 K CA 0.493 56.648 56.287 -0.219 0.000 0.913 129 K CB 1.166 33.566 32.500 -0.166 0.000 1.202 129 K HN 1.216 nan 8.250 nan 0.000 0.460 130 G N 4.082 112.867 108.800 -0.025 0.000 2.561 130 G HA2 -0.317 3.647 3.960 0.006 0.000 0.289 130 G HA3 -0.317 3.647 3.960 0.006 0.000 0.289 130 G C 0.514 175.516 174.900 0.170 0.000 1.169 130 G CA 0.339 45.472 45.100 0.054 0.000 0.980 130 G HN 0.488 nan 8.290 nan 0.000 0.550 131 M N 0.811 120.510 119.600 0.166 0.000 2.431 131 M HA 0.418 4.902 4.480 0.006 0.000 0.237 131 M C 0.847 177.313 176.300 0.277 0.000 1.130 131 M CA 0.392 55.838 55.300 0.244 0.000 1.002 131 M CB -0.401 32.280 32.600 0.135 0.000 1.524 131 M HN 0.330 nan 8.290 nan 0.000 0.482 132 I N 0.081 120.775 120.570 0.206 0.000 2.330 132 I HA 0.200 4.374 4.170 0.006 0.000 0.289 132 I C -1.200 175.010 176.117 0.156 0.000 1.001 132 I CA -0.422 60.965 61.300 0.144 0.000 1.193 132 I CB 0.885 38.907 38.000 0.036 0.000 1.345 132 I HN 0.110 nan 8.210 nan 0.000 0.461 133 W N 4.965 126.241 121.300 -0.041 0.000 2.632 133 W HA 0.513 5.177 4.660 0.007 0.000 0.328 133 W C -0.426 176.107 176.519 0.023 0.000 1.044 133 W CA -0.511 56.841 57.345 0.011 0.000 1.225 133 W CB 1.288 30.732 29.460 -0.026 0.000 1.396 133 W HN 0.321 nan 8.180 nan 0.000 0.499 134 Q N 2.511 122.430 119.800 0.198 0.000 2.341 134 Q HA 0.550 4.894 4.340 0.006 0.000 0.268 134 Q C -0.377 175.737 176.000 0.189 0.000 1.013 134 Q CA -0.778 55.124 55.803 0.165 0.000 0.798 134 Q CB 2.090 30.877 28.738 0.082 0.000 1.253 134 Q HN 0.420 nan 8.270 nan 0.000 0.457 135 V N -0.875 119.171 119.914 0.219 0.000 3.019 135 V HA 1.064 5.188 4.120 0.006 0.000 0.317 135 V C -0.087 176.093 176.094 0.144 0.000 1.094 135 V CA -0.619 61.798 62.300 0.196 0.000 1.000 135 V CB 1.878 33.840 31.823 0.232 0.000 1.060 135 V HN 0.728 nan 8.190 nan 0.000 0.443 136 G N -0.841 108.028 108.800 0.116 0.000 2.646 136 G HA2 0.908 4.872 3.960 0.006 0.000 0.291 136 G HA3 0.908 4.872 3.960 0.006 0.000 0.291 136 G C -0.427 174.523 174.900 0.084 0.000 1.445 136 G CA 0.154 45.304 45.100 0.083 0.000 0.814 136 G HN 1.889 nan 8.290 nan 0.000 0.495 137 G N -1.249 107.593 108.800 0.069 0.000 2.455 137 G HA2 0.731 4.694 3.960 0.006 0.000 0.223 137 G HA3 0.731 4.694 3.960 0.006 0.000 0.223 137 G C -0.369 174.576 174.900 0.075 0.000 1.226 137 G CA 1.172 46.324 45.100 0.086 0.000 0.948 137 G HN 2.041 nan 8.290 nan 0.000 0.478 138 T N -2.414 112.210 114.554 0.115 0.000 2.841 138 T HA 0.860 5.213 4.350 0.006 0.000 0.296 138 T C -0.524 174.290 174.700 0.191 0.000 1.166 138 T CA 0.279 62.439 62.100 0.100 0.000 1.007 138 T CB 1.674 70.560 68.868 0.030 0.000 1.253 138 T HN 2.172 nan 8.240 nan 0.000 0.511 139 A N 1.155 124.077 122.820 0.170 0.000 2.288 139 A HA 0.730 5.053 4.320 0.006 0.000 0.320 139 A C -0.383 177.276 177.584 0.126 0.000 1.217 139 A CA -0.723 51.444 52.037 0.216 0.000 0.840 139 A CB 0.795 19.941 19.000 0.243 0.000 1.179 139 A HN 0.779 nan 8.150 nan 0.000 0.504 140 Q N 0.861 120.729 119.800 0.114 0.000 2.375 140 Q HA 0.622 4.965 4.340 0.006 0.000 0.271 140 Q C -1.446 174.564 176.000 0.016 0.000 1.074 140 Q CA -0.821 55.009 55.803 0.045 0.000 0.808 140 Q CB 2.949 31.682 28.738 -0.008 0.000 1.327 140 Q HN 0.475 nan 8.270 nan 0.000 0.441 141 V N 2.281 122.195 119.914 0.000 0.000 2.409 141 V HA 0.133 4.257 4.120 0.006 0.000 0.290 141 V C -0.463 175.618 176.094 -0.022 0.000 1.017 141 V CA -0.529 61.759 62.300 -0.020 0.000 0.841 141 V CB 1.338 33.156 31.823 -0.007 0.000 1.003 141 V HN 0.972 nan 8.190 nan 0.000 0.426 142 D N 4.550 124.927 120.400 -0.037 0.000 2.697 142 D HA -0.146 4.498 4.640 0.006 0.000 0.238 142 D C 1.275 177.559 176.300 -0.026 0.000 1.152 142 D CA 2.055 56.034 54.000 -0.035 0.000 0.666 142 D CB -0.986 39.794 40.800 -0.032 0.000 1.037 142 D HN 1.444 nan 8.370 nan 0.000 0.423 143 G N -0.384 108.400 108.800 -0.026 0.000 2.363 143 G HA2 -0.381 3.583 3.960 0.006 0.000 0.238 143 G HA3 -0.381 3.583 3.960 0.006 0.000 0.238 143 G C 0.438 175.315 174.900 -0.039 0.000 1.062 143 G CA 0.665 45.745 45.100 -0.033 0.000 0.629 143 G HN 0.645 nan 8.290 nan 0.000 0.514 144 K N 0.410 120.796 120.400 -0.023 0.000 2.154 144 K HA 0.652 4.976 4.320 0.006 0.000 0.264 144 K C 0.264 176.856 176.600 -0.014 0.000 1.008 144 K CA -0.448 55.829 56.287 -0.015 0.000 0.937 144 K CB 1.859 34.359 32.500 0.001 0.000 1.002 144 K HN 0.151 nan 8.250 nan 0.000 0.469 145 V N 3.534 123.442 119.914 -0.010 0.000 2.389 145 V HA 0.010 4.133 4.120 0.006 0.000 0.264 145 V C 1.020 177.136 176.094 0.037 0.000 1.049 145 V CA -0.153 62.148 62.300 0.001 0.000 0.932 145 V CB 0.865 32.682 31.823 -0.010 0.000 1.011 145 V HN 0.715 nan 8.190 nan 0.000 0.475 146 V N 2.844 122.797 119.914 0.065 0.000 3.354 146 V HA 0.680 4.804 4.120 0.006 0.000 0.258 146 V C 0.656 176.842 176.094 0.153 0.000 1.159 146 V CA 0.966 63.332 62.300 0.110 0.000 1.125 146 V CB -0.090 31.807 31.823 0.123 0.000 0.774 146 V HN 0.886 nan 8.190 nan 0.000 0.464 147 A N 0.436 123.323 122.820 0.113 0.000 2.586 147 A HA 0.792 5.116 4.320 0.006 0.000 0.290 147 A C -1.206 176.376 177.584 -0.002 0.000 1.086 147 A CA -0.346 51.727 52.037 0.060 0.000 0.665 147 A CB 1.299 20.393 19.000 0.157 0.000 1.279 147 A HN 0.647 nan 8.150 nan 0.000 0.423 148 E N -0.491 119.650 120.200 -0.097 0.000 2.392 148 E HA 0.782 5.136 4.350 0.006 0.000 0.279 148 E C -0.712 175.818 176.600 -0.117 0.000 0.964 148 E CA -0.713 55.648 56.400 -0.066 0.000 0.777 148 E CB 2.045 31.718 29.700 -0.047 0.000 1.249 148 E HN 2.057 nan 8.360 nan 0.000 0.449 149 A N 1.354 124.138 122.820 -0.060 0.000 2.586 149 A HA 0.576 4.900 4.320 0.006 0.000 0.291 149 A C -1.691 175.885 177.584 -0.014 0.000 1.062 149 A CA -0.821 51.178 52.037 -0.063 0.000 0.666 149 A CB 1.819 20.768 19.000 -0.086 0.000 1.281 149 A HN 0.612 nan 8.150 nan 0.000 0.421 150 E N -0.347 119.853 120.200 -0.001 0.000 2.266 150 E HA 0.666 5.020 4.350 0.006 0.000 0.268 150 E C -1.761 174.876 176.600 0.061 0.000 0.879 150 E CA -0.572 55.850 56.400 0.038 0.000 0.762 150 E CB 2.085 31.808 29.700 0.038 0.000 1.199 150 E HN 0.468 nan 8.360 nan 0.000 0.422 151 L N 1.988 123.284 121.223 0.123 0.000 2.409 151 L HA 0.513 4.856 4.340 0.006 0.000 0.262 151 L C -0.722 176.341 176.870 0.322 0.000 0.992 151 L CA -0.683 54.290 54.840 0.222 0.000 0.817 151 L CB 1.731 43.899 42.059 0.182 0.000 1.350 151 L HN 0.282 nan 8.230 nan 0.000 0.411 152 K N 1.408 122.019 120.400 0.351 0.000 2.450 152 K HA 0.897 5.221 4.320 0.006 0.000 0.257 152 K C -1.271 175.393 176.600 0.107 0.000 0.953 152 K CA -0.355 56.062 56.287 0.216 0.000 0.844 152 K CB 1.616 34.199 32.500 0.137 0.000 1.103 152 K HN 0.815 nan 8.250 nan 0.000 0.429 153 A N 4.371 127.095 122.820 -0.160 0.000 2.322 153 A HA 0.727 5.051 4.320 0.006 0.000 0.327 153 A C -1.138 176.235 177.584 -0.351 0.000 1.134 153 A CA -0.906 50.733 52.037 -0.664 0.000 0.831 153 A CB 1.484 19.660 19.000 -1.373 0.000 1.288 153 A HN 0.761 nan 8.150 nan 0.000 0.472 154 M N 1.992 121.282 119.600 -0.517 0.000 2.327 154 M HA 0.504 4.988 4.480 0.006 0.000 0.298 154 M C -1.857 174.163 176.300 -0.468 0.000 1.065 154 M CA -0.499 54.557 55.300 -0.407 0.000 0.916 154 M CB 1.255 33.584 32.600 -0.450 0.000 1.630 154 M HN 0.642 nan 8.290 nan 0.000 0.442 155 I N 3.755 124.205 120.570 -0.200 0.000 2.331 155 I HA 0.616 4.789 4.170 0.006 0.000 0.292 155 I C 0.022 176.113 176.117 -0.043 0.000 0.998 155 I CA -0.374 60.868 61.300 -0.097 0.000 1.267 155 I CB 1.436 39.475 38.000 0.065 0.000 1.386 155 I HN 0.786 nan 8.210 nan 0.000 0.476 156 A N 5.653 128.449 122.820 -0.040 0.000 2.524 156 A HA 0.664 4.987 4.320 0.006 0.000 0.286 156 A C -0.891 176.700 177.584 0.012 0.000 1.203 156 A CA -0.684 51.362 52.037 0.015 0.000 0.736 156 A CB 1.339 20.372 19.000 0.056 0.000 1.322 156 A HN 0.553 nan 8.150 nan 0.000 0.424 157 E N 1.023 121.233 120.200 0.017 0.000 2.229 157 E HA 0.235 4.589 4.350 0.006 0.000 0.283 157 E C -0.310 176.283 176.600 -0.012 0.000 1.030 157 E CA -0.323 56.069 56.400 -0.013 0.000 0.836 157 E CB 1.056 30.752 29.700 -0.006 0.000 1.068 157 E HN 0.494 nan 8.360 nan 0.000 0.401 158 R N 2.808 123.282 120.500 -0.042 0.000 2.537 158 R HA -0.050 4.294 4.340 0.006 0.000 0.281 158 R C 0.407 176.691 176.300 -0.026 0.000 0.988 158 R CA 0.989 57.066 56.100 -0.039 0.000 1.077 158 R CB 0.220 30.479 30.300 -0.068 0.000 0.932 158 R HN 0.740 nan 8.270 nan 0.000 0.409 159 E N 0.000 120.191 120.200 -0.016 0.000 2.725 159 E HA 0.000 4.354 4.350 0.006 0.000 0.291 159 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 159 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440