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 2gbx_1_F DATA FIRST_RESID 5 DATA SEQUENCE QIPVTPDVHY DIEAHYRAEV RMFQTGQYRE WLQGMVAEDI HYWMPIYEQR DATA SEQUENCE LTRDRRPDPT PDDAAIYNDD FGELKQRVER LYSGQVWMED PPSKIRYFVS DATA SEQUENCE NVEAFEAGNG ELDVLSNILV YRNRRQTEVT VHTLGREDKL RRDGNGFKVF DATA SEQUENCE RRKLILDARV TQDKNLYFFC 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.092 176.000 0.153 0.000 1.003 5 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 5 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 6 I N 3.814 124.500 120.570 0.194 0.000 2.312 6 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 6 I C -2.077 174.185 176.117 0.242 0.000 1.008 6 I CA -2.230 59.182 61.300 0.187 0.000 1.226 6 I CB 1.194 39.264 38.000 0.116 0.000 1.371 6 I HN 0.298 nan 8.210 nan 0.000 0.468 7 P HA 0.009 nan 4.420 nan 0.000 0.268 7 P C -0.230 177.071 177.300 0.001 0.000 1.205 7 P CA -0.230 62.880 63.100 0.018 0.000 0.771 7 P CB 0.466 32.158 31.700 -0.012 0.000 0.858 8 V N 0.514 120.401 119.914 -0.045 0.000 3.051 8 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 8 V C 0.532 176.643 176.094 0.028 0.000 1.083 8 V CA -0.348 61.961 62.300 0.014 0.000 1.104 8 V CB -0.196 31.639 31.823 0.020 0.000 1.027 8 V HN 0.696 nan 8.190 nan 0.000 0.483 9 T N 0.483 115.067 114.554 0.050 0.000 2.860 9 T HA 0.328 4.678 4.350 -0.000 0.000 0.299 9 T C -1.604 173.140 174.700 0.072 0.000 1.045 9 T CA -0.912 61.216 62.100 0.047 0.000 1.071 9 T CB 0.666 69.563 68.868 0.048 0.000 0.985 9 T HN 0.634 nan 8.240 nan 0.000 0.537 10 P HA -0.086 nan 4.420 nan 0.000 0.217 10 P C 1.068 178.447 177.300 0.132 0.000 1.148 10 P CA 0.988 64.127 63.100 0.065 0.000 0.828 10 P CB 0.025 31.736 31.700 0.019 0.000 0.783 11 D N -1.026 119.434 120.400 0.101 0.000 2.117 11 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 11 D C 1.973 178.377 176.300 0.174 0.000 0.982 11 D CA 1.018 55.086 54.000 0.113 0.000 0.828 11 D CB -0.583 40.257 40.800 0.067 0.000 0.967 11 D HN 0.030 nan 8.370 nan 0.000 0.464 12 V N 1.038 121.046 119.914 0.156 0.000 2.548 12 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 12 V C 2.376 178.561 176.094 0.152 0.000 1.055 12 V CA 1.189 63.590 62.300 0.167 0.000 1.065 12 V CB -0.571 31.330 31.823 0.131 0.000 0.681 12 V HN 0.342 nan 8.190 nan 0.000 0.462 13 H N -0.802 118.307 119.070 0.065 0.000 2.387 13 H HA -0.241 4.315 4.556 -0.000 0.000 0.299 13 H C 2.262 177.634 175.328 0.073 0.000 1.090 13 H CA 2.377 58.444 56.048 0.033 0.000 1.332 13 H CB -0.059 29.718 29.762 0.025 0.000 1.386 13 H HN 0.543 nan 8.280 nan 0.000 0.516 14 Y N 1.746 122.130 120.300 0.140 0.000 2.200 14 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 14 Y C 1.894 177.825 175.900 0.053 0.000 1.137 14 Y CA 1.859 60.018 58.100 0.098 0.000 1.163 14 Y CB -0.143 38.379 38.460 0.103 0.000 0.988 14 Y HN 0.170 nan 8.280 nan 0.000 0.518 15 D N 0.275 120.790 120.400 0.192 0.000 2.144 15 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 15 D C 2.185 178.529 176.300 0.075 0.000 0.984 15 D CA 1.789 55.913 54.000 0.207 0.000 0.834 15 D CB -0.282 40.744 40.800 0.376 0.000 0.955 15 D HN 0.462 nan 8.370 nan 0.000 0.465 16 I N 0.776 121.221 120.570 -0.209 0.000 2.353 16 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 16 I C 2.281 178.163 176.117 -0.391 0.000 1.119 16 I CA 0.765 61.723 61.300 -0.570 0.000 1.417 16 I CB -0.073 37.550 38.000 -0.628 0.000 1.078 16 I HN -0.080 nan 8.210 nan 0.000 0.421 17 E N 1.180 121.201 120.200 -0.299 0.000 2.051 17 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 17 E C 2.348 178.830 176.600 -0.197 0.000 0.991 17 E CA 1.561 57.845 56.400 -0.194 0.000 0.799 17 E CB -0.177 29.393 29.700 -0.217 0.000 0.748 17 E HN 0.473 nan 8.360 nan 0.000 0.449 18 A N 0.594 123.206 122.820 -0.347 0.000 1.969 18 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 18 A C 1.951 179.470 177.584 -0.108 0.000 1.169 18 A CA 1.886 53.749 52.037 -0.290 0.000 0.635 18 A CB -0.675 18.084 19.000 -0.401 0.000 0.810 18 A HN 0.319 nan 8.150 nan 0.000 0.445 19 H N -1.947 117.018 119.070 -0.176 0.000 2.326 19 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 19 H C 1.675 176.919 175.328 -0.141 0.000 1.081 19 H CA 2.115 58.076 56.048 -0.145 0.000 1.334 19 H CB -0.269 29.383 29.762 -0.183 0.000 1.385 19 H HN 0.479 nan 8.280 nan 0.000 0.504 20 Y N 0.547 120.797 120.300 -0.084 0.000 2.293 20 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 20 Y C 2.663 178.465 175.900 -0.162 0.000 1.137 20 Y CA 1.077 59.102 58.100 -0.125 0.000 1.202 20 Y CB -0.263 38.161 38.460 -0.060 0.000 0.990 20 Y HN 0.177 nan 8.280 nan 0.000 0.537 21 R N -0.497 120.002 120.500 -0.001 0.000 2.075 21 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 21 R C 2.448 178.682 176.300 -0.109 0.000 1.126 21 R CA 1.118 57.185 56.100 -0.055 0.000 0.963 21 R CB -0.535 29.727 30.300 -0.063 0.000 0.858 21 R HN 0.294 nan 8.270 nan 0.000 0.435 22 A N 0.895 123.631 122.820 -0.140 0.000 1.969 22 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 22 A C 1.975 179.409 177.584 -0.250 0.000 1.169 22 A CA 1.220 53.159 52.037 -0.164 0.000 0.635 22 A CB -0.295 18.622 19.000 -0.139 0.000 0.810 22 A HN 0.372 nan 8.150 nan 0.000 0.445 23 E N -0.188 119.821 120.200 -0.319 0.000 2.072 23 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 23 E C 1.822 178.019 176.600 -0.672 0.000 0.985 23 E CA 1.274 57.401 56.400 -0.456 0.000 0.801 23 E CB -0.071 29.459 29.700 -0.283 0.000 0.750 23 E HN 0.317 nan 8.360 nan 0.000 0.452 24 V N 1.131 120.833 119.914 -0.354 0.000 2.343 24 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 24 V C 2.552 178.532 176.094 -0.190 0.000 1.051 24 V CA 2.080 64.226 62.300 -0.257 0.000 1.036 24 V CB -0.562 31.199 31.823 -0.102 0.000 0.654 24 V HN 0.267 nan 8.190 nan 0.000 0.451 25 R N -0.469 119.920 120.500 -0.186 0.000 2.096 25 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 25 R C 2.273 178.472 176.300 -0.169 0.000 1.127 25 R CA 1.750 57.772 56.100 -0.131 0.000 0.968 25 R CB -0.210 30.024 30.300 -0.111 0.000 0.861 25 R HN 0.432 nan 8.270 nan 0.000 0.440 26 M N -0.549 118.867 119.600 -0.306 0.000 2.175 26 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 26 M C 1.528 177.611 176.300 -0.361 0.000 1.063 26 M CA 1.310 56.409 55.300 -0.336 0.000 1.119 26 M CB -0.105 32.266 32.600 -0.382 0.000 1.377 26 M HN 0.094 nan 8.290 nan 0.000 0.415 27 F N 0.766 120.569 119.950 -0.245 0.000 2.146 27 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 27 F C 2.527 178.323 175.800 -0.005 0.000 1.096 27 F CA 1.151 59.065 58.000 -0.144 0.000 1.275 27 F CB -1.125 37.829 39.000 -0.076 0.000 1.008 27 F HN 0.192 nan 8.300 nan 0.000 0.480 28 Q N -0.476 119.450 119.800 0.209 0.000 2.119 28 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 28 Q C 2.148 178.169 176.000 0.034 0.000 0.972 28 Q CA 2.018 57.910 55.803 0.148 0.000 0.847 28 Q CB -0.478 28.327 28.738 0.111 0.000 0.903 28 Q HN 0.508 nan 8.270 nan 0.000 0.433 29 T N -3.317 111.216 114.554 -0.036 0.000 3.088 29 T HA 0.173 4.523 4.350 -0.000 0.000 0.259 29 T C 1.274 175.908 174.700 -0.111 0.000 1.122 29 T CA 0.473 62.536 62.100 -0.062 0.000 1.095 29 T CB 0.224 69.051 68.868 -0.067 0.000 0.930 29 T HN 0.424 nan 8.240 nan 0.000 0.508 30 G N 1.594 110.258 108.800 -0.226 0.000 2.212 30 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.255 30 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.255 30 G C -0.203 174.470 174.900 -0.379 0.000 1.062 30 G CA -0.133 44.718 45.100 -0.416 0.000 0.815 30 G HN 0.636 nan 8.290 nan 0.000 0.497 31 Q N -0.330 119.270 119.800 -0.333 0.000 2.916 31 Q HA 0.451 4.791 4.340 -0.000 0.000 0.314 31 Q C 0.690 176.715 176.000 0.042 0.000 1.194 31 Q CA -0.727 55.060 55.803 -0.027 0.000 1.079 31 Q CB 0.188 28.915 28.738 -0.018 0.000 1.322 31 Q HN 0.601 nan 8.270 nan 0.000 0.500 32 Y N -0.082 120.474 120.300 0.426 0.000 2.337 32 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 32 Y C 2.075 178.138 175.900 0.271 0.000 1.123 32 Y CA 0.673 59.004 58.100 0.386 0.000 1.201 32 Y CB 0.166 38.892 38.460 0.443 0.000 1.011 32 Y HN 0.296 nan 8.280 nan 0.000 0.545 33 R N 0.198 120.814 120.500 0.194 0.000 2.075 33 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 33 R C 2.133 178.448 176.300 0.025 0.000 1.126 33 R CA 1.644 57.709 56.100 -0.058 0.000 0.963 33 R CB -0.280 29.783 30.300 -0.394 0.000 0.858 33 R HN 0.418 nan 8.270 nan 0.000 0.435 34 E N -0.049 120.195 120.200 0.072 0.000 2.106 34 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 34 E C 1.726 178.377 176.600 0.085 0.000 0.984 34 E CA 1.052 57.488 56.400 0.059 0.000 0.806 34 E CB -0.123 29.609 29.700 0.054 0.000 0.750 34 E HN 0.390 nan 8.360 nan 0.000 0.458 35 W N 0.752 122.019 121.300 -0.054 0.000 2.381 35 W HA -0.172 4.488 4.660 -0.000 0.000 0.301 35 W C 1.838 178.348 176.519 -0.016 0.000 1.205 35 W CA 1.154 58.453 57.345 -0.077 0.000 1.285 35 W CB -0.456 28.924 29.460 -0.132 0.000 1.133 35 W HN 0.207 nan 8.180 nan 0.000 0.521 36 L N 1.506 122.628 121.223 -0.168 0.000 2.131 36 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 36 L C 2.660 179.415 176.870 -0.191 0.000 1.092 36 L CA 2.790 57.364 54.840 -0.443 0.000 0.759 36 L CB -1.027 40.895 42.059 -0.228 0.000 0.903 36 L HN 0.453 nan 8.230 nan 0.000 0.435 37 Q N -2.719 117.043 119.800 -0.063 0.000 2.324 37 Q HA 0.116 4.455 4.340 -0.000 0.000 0.207 37 Q C 1.907 177.890 176.000 -0.029 0.000 0.928 37 Q CA 0.882 56.700 55.803 0.024 0.000 0.890 37 Q CB -0.591 28.168 28.738 0.034 0.000 1.001 37 Q HN 0.330 nan 8.270 nan 0.000 0.517 38 G N 0.906 109.677 108.800 -0.049 0.000 2.492 38 G HA2 0.058 4.018 3.960 -0.000 0.000 0.214 38 G HA3 0.058 4.018 3.960 -0.000 0.000 0.214 38 G C 1.271 176.164 174.900 -0.011 0.000 1.147 38 G CA 0.157 45.243 45.100 -0.024 0.000 0.809 38 G HN 0.232 nan 8.290 nan 0.000 0.533 39 M N 0.475 120.023 119.600 -0.086 0.000 2.347 39 M HA 0.316 4.796 4.480 -0.000 0.000 0.302 39 M C -0.885 175.350 176.300 -0.107 0.000 1.051 39 M CA 0.196 55.497 55.300 0.001 0.000 0.988 39 M CB 2.129 34.757 32.600 0.046 0.000 1.475 39 M HN -0.151 nan 8.290 nan 0.000 0.530 40 V N 0.496 120.283 119.914 -0.212 0.000 2.638 40 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 40 V C -0.041 176.058 176.094 0.007 0.000 1.052 40 V CA -1.188 61.028 62.300 -0.140 0.000 0.885 40 V CB 1.685 33.271 31.823 -0.395 0.000 0.999 40 V HN 0.276 nan 8.190 nan 0.000 0.424 41 A N 2.710 125.571 122.820 0.068 0.000 2.313 41 A HA 0.460 4.780 4.320 -0.000 0.000 0.261 41 A C 0.854 178.393 177.584 -0.073 0.000 1.090 41 A CA -0.155 51.888 52.037 0.010 0.000 0.807 41 A CB 0.235 19.289 19.000 0.090 0.000 1.055 41 A HN 0.932 nan 8.150 nan 0.000 0.492 42 E N -0.094 119.917 120.200 -0.315 0.000 2.435 42 E HA -0.086 4.263 4.350 -0.000 0.000 0.195 42 E C -0.308 176.186 176.600 -0.176 0.000 1.029 42 E CA 0.740 56.769 56.400 -0.618 0.000 0.865 42 E CB 0.109 29.401 29.700 -0.681 0.000 0.833 42 E HN 0.758 nan 8.360 nan 0.000 0.510 43 D N 0.811 121.193 120.400 -0.029 0.000 2.738 43 D HA 0.037 4.677 4.640 -0.000 0.000 0.246 43 D C 0.181 176.603 176.300 0.204 0.000 1.270 43 D CA -0.486 53.557 54.000 0.071 0.000 0.833 43 D CB -0.376 40.435 40.800 0.019 0.000 1.040 43 D HN -0.006 nan 8.370 nan 0.000 0.487 44 I N 1.134 121.856 120.570 0.253 0.000 2.634 44 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 44 I C -0.419 175.907 176.117 0.347 0.000 1.124 44 I CA -0.257 61.229 61.300 0.311 0.000 1.417 44 I CB 0.568 38.751 38.000 0.305 0.000 1.396 44 I HN 0.177 nan 8.210 nan 0.000 0.571 45 H N 7.232 126.430 119.070 0.212 0.000 2.791 45 H HA 0.180 4.736 4.556 -0.000 0.000 0.272 45 H C -1.672 173.807 175.328 0.252 0.000 1.188 45 H CA -0.764 55.402 56.048 0.196 0.000 1.436 45 H CB 0.435 30.269 29.762 0.120 0.000 1.467 45 H HN 0.674 nan 8.280 nan 0.000 0.500 46 Y N 5.568 125.881 120.300 0.021 0.000 2.486 46 Y HA 0.102 4.652 4.550 -0.000 0.000 0.348 46 Y C -1.152 174.733 175.900 -0.025 0.000 1.000 46 Y CA -0.280 57.831 58.100 0.018 0.000 1.253 46 Y CB 0.264 38.797 38.460 0.121 0.000 1.140 46 Y HN 0.587 nan 8.280 nan 0.000 0.526 47 W N 9.160 130.207 121.300 -0.421 0.000 2.839 47 W HA 0.504 5.164 4.660 -0.000 0.000 0.334 47 W C -1.872 174.530 176.519 -0.195 0.000 1.064 47 W CA -2.116 55.043 57.345 -0.309 0.000 1.236 47 W CB 1.564 30.741 29.460 -0.472 0.000 1.405 47 W HN 0.451 nan 8.180 nan 0.000 0.478 48 M N 10.589 130.142 119.600 -0.078 0.000 1.956 48 M HA 0.289 4.769 4.480 -0.000 0.000 0.256 48 M C -2.682 173.467 176.300 -0.252 0.000 0.869 48 M CA -1.684 53.472 55.300 -0.241 0.000 0.886 48 M CB 1.403 34.024 32.600 0.035 0.000 1.739 48 M HN 0.073 nan 8.290 nan 0.000 0.381 49 P HA 0.204 nan 4.420 nan 0.000 0.274 49 P C -0.739 176.416 177.300 -0.242 0.000 1.237 49 P CA -0.028 62.860 63.100 -0.354 0.000 0.793 49 P CB 0.942 32.240 31.700 -0.670 0.000 0.977 50 I N 2.306 122.782 120.570 -0.156 0.000 2.282 50 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 50 I C 0.240 176.280 176.117 -0.128 0.000 1.090 50 I CA -0.612 60.639 61.300 -0.082 0.000 1.231 50 I CB -0.476 37.509 38.000 -0.025 0.000 1.434 50 I HN 0.238 nan 8.210 nan 0.000 0.487 51 Y N 5.179 125.457 120.300 -0.038 0.000 2.346 51 Y HA 0.174 4.724 4.550 -0.000 0.000 0.330 51 Y C 0.908 176.800 175.900 -0.013 0.000 1.178 51 Y CA -0.236 57.847 58.100 -0.028 0.000 1.331 51 Y CB 0.647 39.079 38.460 -0.047 0.000 1.253 51 Y HN 0.528 nan 8.280 nan 0.000 0.529 52 E N 1.735 122.021 120.200 0.144 0.000 2.263 52 E HA 0.354 4.704 4.350 -0.000 0.000 0.264 52 E C -1.258 175.389 176.600 0.079 0.000 0.923 52 E CA -1.310 55.141 56.400 0.085 0.000 0.802 52 E CB 1.178 30.907 29.700 0.049 0.000 1.228 52 E HN 0.383 nan 8.360 nan 0.000 0.417 53 Q N 2.289 122.119 119.800 0.051 0.000 2.300 53 Q HA 0.216 4.556 4.340 -0.000 0.000 0.262 53 Q C -0.434 175.585 176.000 0.032 0.000 1.109 53 Q CA 0.408 56.233 55.803 0.036 0.000 0.905 53 Q CB 0.608 29.360 28.738 0.023 0.000 1.280 53 Q HN 0.410 nan 8.270 nan 0.000 0.426 54 R N 1.420 121.941 120.500 0.034 0.000 2.856 54 R HA 0.598 4.938 4.340 -0.000 0.000 0.258 54 R C 0.043 176.356 176.300 0.021 0.000 1.066 54 R CA -0.986 55.132 56.100 0.030 0.000 1.045 54 R CB 1.220 31.543 30.300 0.038 0.000 1.178 54 R HN 0.387 nan 8.270 nan 0.000 0.499 55 L N 0.272 121.506 121.223 0.018 0.000 2.439 55 L HA 0.172 4.512 4.340 -0.000 0.000 0.261 55 L C 1.382 178.261 176.870 0.014 0.000 1.153 55 L CA -0.140 54.708 54.840 0.013 0.000 0.808 55 L CB 1.051 43.116 42.059 0.011 0.000 1.126 55 L HN 0.736 nan 8.230 nan 0.000 0.460 56 T N -0.491 114.069 114.554 0.010 0.000 2.867 56 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 56 T C 1.699 176.406 174.700 0.011 0.000 1.057 56 T CA 1.371 63.477 62.100 0.010 0.000 1.136 56 T CB -0.230 68.641 68.868 0.006 0.000 0.874 56 T HN 0.598 nan 8.240 nan 0.000 0.466 57 R N 1.546 122.052 120.500 0.010 0.000 2.280 57 R HA 0.065 4.405 4.340 -0.000 0.000 0.207 57 R C 0.638 176.946 176.300 0.013 0.000 1.043 57 R CA 0.460 56.566 56.100 0.010 0.000 1.006 57 R CB -0.305 30.000 30.300 0.009 0.000 0.885 57 R HN 0.179 nan 8.270 nan 0.000 0.467 58 D N 1.737 122.146 120.400 0.015 0.000 2.425 58 D HA -0.003 4.637 4.640 -0.000 0.000 0.247 58 D C -0.079 176.234 176.300 0.021 0.000 1.147 58 D CA 0.171 54.182 54.000 0.018 0.000 0.879 58 D CB 0.831 41.644 40.800 0.022 0.000 1.179 58 D HN 0.263 nan 8.370 nan 0.000 0.456 59 R N 2.738 123.250 120.500 0.020 0.000 2.577 59 R HA 0.163 4.503 4.340 -0.000 0.000 0.344 59 R C 0.301 176.616 176.300 0.024 0.000 1.037 59 R CA -0.452 55.660 56.100 0.021 0.000 1.102 59 R CB 0.756 31.066 30.300 0.017 0.000 1.313 59 R HN 0.192 nan 8.270 nan 0.000 0.561 60 R N 2.087 122.602 120.500 0.026 0.000 2.594 60 R HA 0.137 4.477 4.340 -0.000 0.000 0.272 60 R C -1.978 174.344 176.300 0.036 0.000 1.074 60 R CA -1.193 54.924 56.100 0.028 0.000 1.105 60 R CB 0.112 30.428 30.300 0.027 0.000 1.008 60 R HN -0.021 nan 8.270 nan 0.000 0.472 61 P HA 0.101 nan 4.420 nan 0.000 0.277 61 P C -0.946 176.388 177.300 0.057 0.000 1.240 61 P CA -0.391 62.737 63.100 0.047 0.000 0.798 61 P CB 0.614 32.339 31.700 0.041 0.000 0.979 62 D N 1.518 121.966 120.400 0.079 0.000 2.368 62 D HA 0.170 4.810 4.640 -0.000 0.000 0.240 62 D C -1.953 174.378 176.300 0.051 0.000 1.169 62 D CA -0.842 53.212 54.000 0.090 0.000 0.906 62 D CB -1.041 39.857 40.800 0.164 0.000 1.187 62 D HN 0.241 nan 8.370 nan 0.000 0.435 63 P HA 0.031 nan 4.420 nan 0.000 0.264 63 P C -0.249 177.190 177.300 0.231 0.000 1.183 63 P CA 0.160 63.252 63.100 -0.012 0.000 0.763 63 P CB 0.283 31.826 31.700 -0.262 0.000 0.807 64 T N 0.321 115.004 114.554 0.215 0.000 2.949 64 T HA 0.455 4.805 4.350 -0.000 0.000 0.287 64 T C -2.084 172.614 174.700 -0.003 0.000 1.034 64 T CA -2.263 59.925 62.100 0.147 0.000 1.018 64 T CB 1.208 70.086 68.868 0.017 0.000 1.135 64 T HN 0.020 nan 8.240 nan 0.000 0.532 65 P HA -0.034 nan 4.420 nan 0.000 0.219 65 P C 0.874 178.053 177.300 -0.201 0.000 1.146 65 P CA 0.908 63.658 63.100 -0.583 0.000 0.808 65 P CB -0.013 31.284 31.700 -0.672 0.000 0.779 66 D N -1.169 119.154 120.400 -0.129 0.000 2.219 66 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 66 D C 0.526 176.818 176.300 -0.013 0.000 0.970 66 D CA 0.778 54.741 54.000 -0.062 0.000 0.851 66 D CB -0.268 40.501 40.800 -0.052 0.000 0.943 66 D HN 0.067 nan 8.370 nan 0.000 0.488 67 D N -0.279 120.131 120.400 0.017 0.000 2.433 67 D HA 0.355 4.995 4.640 -0.000 0.000 0.255 67 D C 0.070 176.411 176.300 0.068 0.000 1.226 67 D CA -0.290 53.734 54.000 0.042 0.000 1.015 67 D CB 0.437 41.267 40.800 0.050 0.000 1.091 67 D HN 0.120 nan 8.370 nan 0.000 0.527 68 A N -0.456 122.396 122.820 0.054 0.000 2.445 68 A HA 0.515 4.835 4.320 -0.000 0.000 0.242 68 A C -0.218 177.423 177.584 0.094 0.000 1.075 68 A CA 0.269 52.339 52.037 0.056 0.000 0.777 68 A CB 0.015 19.031 19.000 0.027 0.000 1.013 68 A HN 0.577 nan 8.150 nan 0.000 0.493 69 A N 1.586 124.467 122.820 0.102 0.000 2.577 69 A HA 0.560 4.880 4.320 -0.000 0.000 0.297 69 A C 0.434 178.061 177.584 0.071 0.000 1.060 69 A CA -0.490 51.629 52.037 0.137 0.000 0.697 69 A CB 0.249 19.462 19.000 0.355 0.000 1.281 69 A HN 0.707 nan 8.150 nan 0.000 0.402 70 I N 0.017 120.606 120.570 0.031 0.000 2.252 70 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 70 I C 0.095 176.090 176.117 -0.203 0.000 1.102 70 I CA 1.497 62.746 61.300 -0.085 0.000 1.385 70 I CB -0.158 37.800 38.000 -0.070 0.000 1.064 70 I HN 0.635 nan 8.210 nan 0.000 0.414 71 Y N 0.158 120.487 120.300 0.048 0.000 2.393 71 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 71 Y C 0.171 176.205 175.900 0.223 0.000 0.988 71 Y CA -0.731 57.444 58.100 0.126 0.000 1.078 71 Y CB 1.243 39.839 38.460 0.227 0.000 1.203 71 Y HN -0.086 nan 8.280 nan 0.000 0.453 72 N N 2.295 121.192 118.700 0.329 0.000 2.658 72 N HA 0.073 4.813 4.740 -0.000 0.000 0.238 72 N C -2.157 173.503 175.510 0.250 0.000 1.495 72 N CA -0.219 52.996 53.050 0.275 0.000 0.883 72 N CB 0.238 38.853 38.487 0.214 0.000 1.463 72 N HN 0.603 nan 8.380 nan 0.000 0.531 73 D N 0.012 120.586 120.400 0.290 0.000 2.198 73 D HA 0.266 4.906 4.640 -0.000 0.000 0.247 73 D C 0.265 176.741 176.300 0.293 0.000 1.010 73 D CA -0.169 53.983 54.000 0.254 0.000 0.880 73 D CB 1.808 42.749 40.800 0.235 0.000 1.209 73 D HN 0.428 nan 8.370 nan 0.000 0.451 74 D N -0.723 119.811 120.400 0.224 0.000 2.507 74 D HA 0.082 4.722 4.640 -0.000 0.000 0.280 74 D C 0.914 177.343 176.300 0.215 0.000 1.219 74 D CA -0.608 53.530 54.000 0.230 0.000 1.085 74 D CB 0.294 41.199 40.800 0.175 0.000 1.134 74 D HN 0.229 nan 8.370 nan 0.000 0.583 75 F N -0.086 119.912 119.950 0.080 0.000 2.113 75 F HA 0.090 4.617 4.527 -0.000 0.000 0.297 75 F C 2.314 178.132 175.800 0.029 0.000 1.103 75 F CA 2.271 60.294 58.000 0.038 0.000 1.248 75 F CB -0.582 38.426 39.000 0.014 0.000 0.999 75 F HN 0.403 nan 8.300 nan 0.000 0.475 76 G N -0.539 108.339 108.800 0.129 0.000 2.422 76 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 76 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 76 G C 1.470 176.357 174.900 -0.023 0.000 1.146 76 G CA 0.829 45.947 45.100 0.031 0.000 0.769 76 G HN 0.464 nan 8.290 nan 0.000 0.547 77 E N -0.222 119.991 120.200 0.021 0.000 2.216 77 E HA 0.096 4.446 4.350 -0.000 0.000 0.192 77 E C 2.428 179.039 176.600 0.018 0.000 0.988 77 E CA 0.034 56.453 56.400 0.033 0.000 0.834 77 E CB -0.033 29.710 29.700 0.072 0.000 0.772 77 E HN 0.377 nan 8.360 nan 0.000 0.479 78 L N 0.868 122.070 121.223 -0.034 0.000 2.109 78 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 78 L C 2.532 179.334 176.870 -0.113 0.000 1.086 78 L CA 0.979 55.782 54.840 -0.061 0.000 0.760 78 L CB -0.173 41.796 42.059 -0.150 0.000 0.910 78 L HN 0.002 nan 8.230 nan 0.000 0.437 79 K N 0.048 120.294 120.400 -0.257 0.000 2.147 79 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 79 K C 2.152 178.719 176.600 -0.055 0.000 1.049 79 K CA 1.255 57.411 56.287 -0.217 0.000 0.936 79 K CB 0.038 32.355 32.500 -0.306 0.000 0.722 79 K HN 0.261 nan 8.250 nan 0.000 0.446 80 Q N 0.376 120.164 119.800 -0.020 0.000 2.124 80 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 80 Q C 1.860 177.910 176.000 0.084 0.000 0.977 80 Q CA 1.456 57.278 55.803 0.031 0.000 0.850 80 Q CB 0.148 28.905 28.738 0.032 0.000 0.901 80 Q HN 0.288 nan 8.270 nan 0.000 0.429 81 R N -0.825 119.745 120.500 0.117 0.000 2.093 81 R HA -0.033 4.307 4.340 -0.000 0.000 0.224 81 R C 2.308 178.787 176.300 0.297 0.000 1.101 81 R CA 1.104 57.337 56.100 0.220 0.000 0.979 81 R CB 0.013 30.410 30.300 0.162 0.000 0.877 81 R HN 0.114 nan 8.270 nan 0.000 0.441 82 V N 1.358 121.425 119.914 0.255 0.000 2.358 82 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 82 V C 1.979 178.213 176.094 0.233 0.000 1.047 82 V CA 1.613 64.070 62.300 0.261 0.000 1.035 82 V CB -0.304 31.613 31.823 0.157 0.000 0.658 82 V HN 0.251 nan 8.190 nan 0.000 0.452 83 E N -0.009 120.280 120.200 0.148 0.000 2.347 83 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 83 E C 2.227 178.913 176.600 0.145 0.000 1.008 83 E CA 0.534 57.019 56.400 0.140 0.000 0.852 83 E CB -0.237 29.503 29.700 0.066 0.000 0.783 83 E HN 0.553 nan 8.360 nan 0.000 0.505 84 R N 0.884 121.458 120.500 0.124 0.000 2.073 84 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 84 R C 2.353 178.681 176.300 0.047 0.000 1.134 84 R CA 0.951 57.088 56.100 0.063 0.000 0.952 84 R CB -0.198 30.125 30.300 0.039 0.000 0.850 84 R HN 0.126 nan 8.270 nan 0.000 0.433 85 L N -0.640 120.643 121.223 0.099 0.000 2.141 85 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 85 L C 2.115 179.072 176.870 0.144 0.000 1.094 85 L CA 1.058 55.952 54.840 0.090 0.000 0.763 85 L CB -0.423 41.701 42.059 0.109 0.000 0.908 85 L HN 0.235 nan 8.230 nan 0.000 0.437 86 Y N 0.358 120.725 120.300 0.111 0.000 2.159 86 Y HA -0.198 4.352 4.550 -0.000 0.000 0.285 86 Y C 3.026 178.960 175.900 0.058 0.000 1.106 86 Y CA 1.758 59.933 58.100 0.124 0.000 1.095 86 Y CB 0.007 38.556 38.460 0.149 0.000 1.015 86 Y HN 0.142 nan 8.280 nan 0.000 0.491 87 S N -0.538 115.311 115.700 0.248 0.000 2.458 87 S HA 0.179 4.649 4.470 -0.000 0.000 0.223 87 S C 1.343 175.965 174.600 0.036 0.000 1.019 87 S CA 0.198 58.477 58.200 0.133 0.000 0.937 87 S CB -0.851 62.420 63.200 0.119 0.000 0.788 87 S HN 0.333 nan 8.310 nan 0.000 0.511 88 G N 1.488 110.297 108.800 0.016 0.000 2.651 88 G HA2 0.423 4.383 3.960 -0.000 0.000 0.260 88 G HA3 0.423 4.383 3.960 -0.000 0.000 0.260 88 G C -0.342 174.483 174.900 -0.126 0.000 1.216 88 G CA -0.717 44.350 45.100 -0.053 0.000 0.913 88 G HN 0.605 nan 8.290 nan 0.000 0.535 89 Q N -0.465 119.204 119.800 -0.217 0.000 2.965 89 Q HA 0.448 4.788 4.340 -0.000 0.000 0.288 89 Q C -0.977 174.689 176.000 -0.557 0.000 0.974 89 Q CA -0.688 54.883 55.803 -0.387 0.000 0.849 89 Q CB 1.173 29.635 28.738 -0.460 0.000 1.280 89 Q HN 0.181 nan 8.270 nan 0.000 0.441 90 V N 2.049 121.744 119.914 -0.365 0.000 2.508 90 V HA 0.002 4.122 4.120 -0.000 0.000 0.281 90 V C 0.402 176.331 176.094 -0.275 0.000 1.041 90 V CA -0.059 62.065 62.300 -0.293 0.000 1.016 90 V CB 0.036 31.755 31.823 -0.174 0.000 0.984 90 V HN 0.779 nan 8.190 nan 0.000 0.478 91 W N 2.355 123.637 121.300 -0.030 0.000 2.467 91 W HA -0.039 4.621 4.660 -0.000 0.000 0.275 91 W C 2.264 178.769 176.519 -0.022 0.000 1.239 91 W CA 0.221 57.553 57.345 -0.022 0.000 1.266 91 W CB -0.067 29.382 29.460 -0.019 0.000 1.112 91 W HN 0.487 nan 8.180 nan 0.000 0.576 92 M N 0.116 119.814 119.600 0.163 0.000 2.374 92 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 92 M C 0.355 176.686 176.300 0.052 0.000 1.067 92 M CA 1.577 56.931 55.300 0.089 0.000 1.103 92 M CB 0.021 32.645 32.600 0.040 0.000 1.402 92 M HN -0.076 nan 8.290 nan 0.000 0.444 93 E N 0.025 120.238 120.200 0.022 0.000 2.651 93 E HA 0.060 4.410 4.350 -0.000 0.000 0.213 93 E C -1.073 175.529 176.600 0.003 0.000 1.028 93 E CA -0.146 56.257 56.400 0.005 0.000 1.183 93 E CB 0.293 29.979 29.700 -0.023 0.000 1.188 93 E HN 0.166 nan 8.360 nan 0.000 0.444 94 D N 1.644 122.070 120.400 0.043 0.000 2.421 94 D HA 0.158 4.798 4.640 -0.000 0.000 0.254 94 D C -1.996 174.354 176.300 0.083 0.000 1.238 94 D CA -1.922 52.109 54.000 0.052 0.000 0.919 94 D CB 1.224 42.061 40.800 0.062 0.000 1.152 94 D HN -0.067 nan 8.370 nan 0.000 0.552 95 P HA 0.457 nan 4.420 nan 0.000 0.333 95 P C -2.793 174.524 177.300 0.028 0.000 1.343 95 P CA -1.056 62.063 63.100 0.032 0.000 0.761 95 P CB -0.161 31.556 31.700 0.028 0.000 1.701 96 P HA 0.235 nan 4.420 nan 0.000 0.308 96 P C -0.957 176.364 177.300 0.036 0.000 1.416 96 P CA -0.563 62.556 63.100 0.031 0.000 1.059 96 P CB 1.318 33.037 31.700 0.032 0.000 1.289 97 S N 2.575 118.300 115.700 0.041 0.000 2.537 97 S HA 0.158 4.628 4.470 -0.000 0.000 0.286 97 S C 0.314 174.934 174.600 0.033 0.000 1.299 97 S CA -0.538 57.682 58.200 0.033 0.000 1.067 97 S CB -0.108 63.112 63.200 0.033 0.000 0.864 97 S HN 0.206 nan 8.310 nan 0.000 0.494 98 K N 2.279 122.691 120.400 0.020 0.000 2.349 98 K HA 0.353 4.673 4.320 -0.000 0.000 0.288 98 K C -0.307 176.289 176.600 -0.007 0.000 1.058 98 K CA 0.043 56.340 56.287 0.016 0.000 0.953 98 K CB 0.687 33.197 32.500 0.016 0.000 0.997 98 K HN 0.696 nan 8.250 nan 0.000 0.477 99 I N 2.006 122.568 120.570 -0.014 0.000 2.646 99 I HA 0.425 4.595 4.170 -0.000 0.000 0.299 99 I C -0.923 175.133 176.117 -0.100 0.000 1.036 99 I CA -0.988 60.248 61.300 -0.106 0.000 1.074 99 I CB 1.768 39.684 38.000 -0.139 0.000 1.258 99 I HN 0.520 nan 8.210 nan 0.000 0.430 100 R N 5.080 125.456 120.500 -0.206 0.000 2.515 100 R HA 0.414 4.754 4.340 -0.000 0.000 0.278 100 R C -2.146 174.006 176.300 -0.247 0.000 1.107 100 R CA -0.512 55.501 56.100 -0.145 0.000 0.945 100 R CB 1.429 31.713 30.300 -0.026 0.000 1.219 100 R HN 0.561 nan 8.270 nan 0.000 0.434 101 Y N 3.135 123.343 120.300 -0.153 0.000 2.419 101 Y HA 0.493 5.043 4.550 -0.000 0.000 0.328 101 Y C -0.342 175.344 175.900 -0.357 0.000 1.162 101 Y CA -0.536 57.518 58.100 -0.077 0.000 1.174 101 Y CB 1.423 39.888 38.460 0.008 0.000 1.228 101 Y HN 0.407 nan 8.280 nan 0.000 0.473 102 F N 1.325 121.397 119.950 0.203 0.000 2.824 102 F HA 0.365 4.892 4.527 -0.000 0.000 0.375 102 F C -0.749 175.111 175.800 0.100 0.000 1.190 102 F CA -0.889 57.186 58.000 0.125 0.000 1.180 102 F CB 0.758 39.815 39.000 0.095 0.000 1.477 102 F HN 0.106 nan 8.300 nan 0.000 0.542 103 V N 1.821 121.837 119.914 0.170 0.000 2.686 103 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 103 V C 0.243 176.389 176.094 0.086 0.000 1.055 103 V CA 0.121 62.471 62.300 0.084 0.000 1.050 103 V CB 1.414 33.235 31.823 -0.004 0.000 0.984 103 V HN 0.702 nan 8.190 nan 0.000 0.482 104 S N 2.928 118.660 115.700 0.053 0.000 2.596 104 S HA 0.505 4.974 4.470 -0.000 0.000 0.270 104 S C -0.222 174.399 174.600 0.035 0.000 1.155 104 S CA -0.601 57.635 58.200 0.059 0.000 0.827 104 S CB 1.162 64.407 63.200 0.075 0.000 1.130 104 S HN 0.870 nan 8.310 nan 0.000 0.467 105 N N 0.262 118.994 118.700 0.052 0.000 2.738 105 N HA -0.128 4.611 4.740 -0.000 0.000 0.249 105 N C -0.664 174.876 175.510 0.051 0.000 1.047 105 N CA 0.856 53.939 53.050 0.055 0.000 0.707 105 N CB -1.254 37.258 38.487 0.042 0.000 0.937 105 N HN 0.410 nan 8.380 nan 0.000 0.545 106 V N 0.620 120.573 119.914 0.066 0.000 2.341 106 V HA 0.041 4.161 4.120 -0.000 0.000 0.248 106 V C 0.741 176.891 176.094 0.094 0.000 1.107 106 V CA 0.302 62.624 62.300 0.037 0.000 1.069 106 V CB 0.212 32.031 31.823 -0.008 0.000 1.177 106 V HN 0.185 nan 8.190 nan 0.000 0.492 107 E N 3.495 123.720 120.200 0.043 0.000 2.092 107 E HA 0.648 4.998 4.350 -0.000 0.000 0.271 107 E C -0.096 176.367 176.600 -0.229 0.000 0.919 107 E CA -0.344 56.016 56.400 -0.067 0.000 0.760 107 E CB 1.797 31.482 29.700 -0.025 0.000 1.106 107 E HN 0.722 nan 8.360 nan 0.000 0.408 108 A N 3.644 126.269 122.820 -0.325 0.000 2.312 108 A HA 0.736 5.056 4.320 -0.000 0.000 0.328 108 A C -1.018 176.216 177.584 -0.584 0.000 1.158 108 A CA -0.383 51.485 52.037 -0.281 0.000 0.821 108 A CB 0.400 19.312 19.000 -0.146 0.000 1.170 108 A HN 0.517 nan 8.150 nan 0.000 0.490 109 F N 0.310 120.289 119.950 0.048 0.000 2.565 109 F HA 0.358 4.885 4.527 -0.000 0.000 0.313 109 F C 0.379 176.208 175.800 0.049 0.000 1.091 109 F CA -0.613 57.416 58.000 0.049 0.000 0.915 109 F CB 1.834 40.860 39.000 0.043 0.000 1.208 109 F HN 0.479 nan 8.300 nan 0.000 0.453 110 E N 1.789 122.122 120.200 0.222 0.000 2.338 110 E HA 0.554 4.904 4.350 -0.000 0.000 0.272 110 E C -0.370 176.318 176.600 0.146 0.000 1.029 110 E CA -0.070 56.420 56.400 0.151 0.000 0.872 110 E CB 1.648 31.418 29.700 0.116 0.000 1.015 110 E HN 0.719 nan 8.360 nan 0.000 0.417 111 A N 2.303 125.200 122.820 0.129 0.000 2.414 111 A HA 0.761 5.081 4.320 -0.000 0.000 0.278 111 A C 0.272 177.915 177.584 0.098 0.000 1.228 111 A CA -0.178 51.928 52.037 0.115 0.000 0.857 111 A CB 1.029 20.109 19.000 0.134 0.000 1.389 111 A HN 0.534 nan 8.150 nan 0.000 0.452 112 G N -0.827 108.025 108.800 0.087 0.000 2.569 112 G HA2 0.381 4.341 3.960 -0.000 0.000 0.249 112 G HA3 0.381 4.341 3.960 -0.000 0.000 0.249 112 G C 0.312 175.250 174.900 0.063 0.000 1.216 112 G CA 0.672 45.811 45.100 0.066 0.000 0.845 112 G HN 1.463 nan 8.290 nan 0.000 0.568 113 N N -0.946 117.778 118.700 0.039 0.000 2.754 113 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 113 N C 1.187 176.714 175.510 0.028 0.000 1.093 113 N CA 2.218 55.280 53.050 0.019 0.000 0.699 113 N CB -1.265 37.220 38.487 -0.003 0.000 1.016 113 N HN 2.121 nan 8.380 nan 0.000 0.552 114 G N -0.664 108.165 108.800 0.048 0.000 2.273 114 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 114 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 114 G C -0.211 174.749 174.900 0.100 0.000 1.047 114 G CA 0.791 45.928 45.100 0.061 0.000 0.869 114 G HN 0.702 nan 8.290 nan 0.000 0.502 115 E N -1.186 119.091 120.200 0.129 0.000 2.222 115 E HA 0.749 5.099 4.350 -0.000 0.000 0.267 115 E C 0.008 176.711 176.600 0.172 0.000 0.963 115 E CA -0.895 55.626 56.400 0.202 0.000 0.837 115 E CB 1.588 31.457 29.700 0.282 0.000 1.183 115 E HN 0.215 nan 8.360 nan 0.000 0.403 116 L N 2.176 123.498 121.223 0.165 0.000 2.404 116 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 116 L C -1.200 175.724 176.870 0.090 0.000 0.980 116 L CA -0.946 53.959 54.840 0.107 0.000 0.836 116 L CB 1.583 43.665 42.059 0.039 0.000 1.238 116 L HN 0.376 nan 8.230 nan 0.000 0.408 117 D N 3.258 123.739 120.400 0.136 0.000 2.325 117 D HA 0.321 4.961 4.640 -0.000 0.000 0.251 117 D C -0.414 176.005 176.300 0.198 0.000 1.196 117 D CA 0.147 54.234 54.000 0.145 0.000 0.866 117 D CB 1.748 42.646 40.800 0.164 0.000 1.101 117 D HN -0.006 nan 8.370 nan 0.000 0.476 118 V N 3.811 123.803 119.914 0.130 0.000 2.444 118 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 118 V C 0.184 176.348 176.094 0.115 0.000 1.022 118 V CA -0.848 61.528 62.300 0.127 0.000 0.850 118 V CB 1.417 33.317 31.823 0.128 0.000 0.992 118 V HN 0.342 nan 8.190 nan 0.000 0.426 119 L N 3.392 124.696 121.223 0.135 0.000 2.343 119 L HA 0.832 5.172 4.340 -0.000 0.000 0.275 119 L C 0.177 177.056 176.870 0.015 0.000 1.056 119 L CA -0.097 54.794 54.840 0.084 0.000 0.804 119 L CB 1.825 43.972 42.059 0.148 0.000 1.203 119 L HN 0.713 nan 8.230 nan 0.000 0.440 120 S N 1.143 116.821 115.700 -0.037 0.000 2.542 120 S HA 0.466 4.936 4.470 -0.000 0.000 0.276 120 S C -1.469 173.095 174.600 -0.061 0.000 1.148 120 S CA -0.862 57.287 58.200 -0.085 0.000 0.886 120 S CB 1.401 64.454 63.200 -0.246 0.000 1.109 120 S HN 0.612 nan 8.310 nan 0.000 0.458 121 N N 2.604 121.285 118.700 -0.030 0.000 2.456 121 N HA 0.626 5.366 4.740 -0.000 0.000 0.288 121 N C -0.945 174.577 175.510 0.020 0.000 1.059 121 N CA -0.270 52.778 53.050 -0.002 0.000 0.946 121 N CB 0.976 39.473 38.487 0.017 0.000 1.150 121 N HN 0.603 nan 8.380 nan 0.000 0.479 122 I N 1.497 122.096 120.570 0.049 0.000 2.533 122 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 122 I C -1.160 175.042 176.117 0.143 0.000 1.056 122 I CA -0.953 60.414 61.300 0.113 0.000 1.057 122 I CB 2.143 40.217 38.000 0.124 0.000 1.240 122 I HN 0.145 nan 8.210 nan 0.000 0.423 123 L N 8.117 129.462 121.223 0.204 0.000 2.319 123 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 123 L C -0.966 176.045 176.870 0.235 0.000 1.005 123 L CA -0.422 54.528 54.840 0.184 0.000 0.828 123 L CB 1.616 43.777 42.059 0.170 0.000 1.227 123 L HN 0.306 nan 8.230 nan 0.000 0.415 124 V N 6.036 125.989 119.914 0.064 0.000 2.347 124 V HA 0.343 4.463 4.120 -0.000 0.000 0.280 124 V C -0.782 175.197 176.094 -0.192 0.000 1.021 124 V CA -0.480 61.735 62.300 -0.141 0.000 0.847 124 V CB 0.948 32.545 31.823 -0.376 0.000 0.990 124 V HN 0.563 nan 8.190 nan 0.000 0.444 125 Y N 4.800 125.017 120.300 -0.139 0.000 2.335 125 Y HA 0.570 5.120 4.550 -0.000 0.000 0.339 125 Y C 0.723 176.515 175.900 -0.179 0.000 0.987 125 Y CA -0.360 57.672 58.100 -0.113 0.000 1.140 125 Y CB 1.283 39.750 38.460 0.011 0.000 1.173 125 Y HN 0.502 nan 8.280 nan 0.000 0.486 126 R N 3.693 124.135 120.500 -0.097 0.000 2.437 126 R HA 0.442 4.782 4.340 -0.000 0.000 0.310 126 R C -1.004 175.283 176.300 -0.021 0.000 0.955 126 R CA -0.768 55.271 56.100 -0.102 0.000 0.851 126 R CB 1.391 31.590 30.300 -0.169 0.000 1.161 126 R HN 0.677 nan 8.270 nan 0.000 0.446 127 N N 3.034 121.735 118.700 0.001 0.000 2.238 127 N HA 0.464 5.204 4.740 -0.000 0.000 0.302 127 N C -1.015 174.501 175.510 0.010 0.000 1.072 127 N CA -0.804 52.256 53.050 0.016 0.000 0.792 127 N CB 2.721 41.227 38.487 0.030 0.000 1.425 127 N HN 0.555 nan 8.380 nan 0.000 0.478 128 R N 0.793 121.300 120.500 0.012 0.000 2.663 128 R HA 0.510 4.850 4.340 -0.000 0.000 0.267 128 R C -0.092 176.217 176.300 0.015 0.000 1.038 128 R CA -0.637 55.472 56.100 0.015 0.000 0.886 128 R CB 1.368 31.679 30.300 0.017 0.000 1.249 128 R HN 0.464 nan 8.270 nan 0.000 0.463 129 R N 0.108 120.618 120.500 0.018 0.000 3.910 129 R HA -0.225 4.115 4.340 -0.000 0.000 0.415 129 R C 0.874 177.181 176.300 0.012 0.000 0.241 129 R CA 1.574 57.684 56.100 0.016 0.000 1.327 129 R CB -1.600 28.710 30.300 0.016 0.000 1.012 129 R HN 0.903 nan 8.270 nan 0.000 0.557 130 Q N 0.073 119.878 119.800 0.010 0.000 2.141 130 Q HA 0.082 4.422 4.340 -0.000 0.000 0.194 130 Q C 1.708 177.711 176.000 0.006 0.000 0.975 130 Q CA 2.483 58.290 55.803 0.007 0.000 0.834 130 Q CB -0.022 28.719 28.738 0.005 0.000 0.916 130 Q HN 0.855 nan 8.270 nan 0.000 0.484 131 T N -2.914 111.643 114.554 0.005 0.000 3.170 131 T HA 0.268 4.618 4.350 -0.000 0.000 0.288 131 T C 0.051 174.753 174.700 0.003 0.000 0.992 131 T CA -0.338 61.764 62.100 0.004 0.000 0.909 131 T CB 0.462 69.331 68.868 0.001 0.000 1.133 131 T HN 0.014 nan 8.240 nan 0.000 0.530 132 E N 1.470 121.673 120.200 0.004 0.000 2.194 132 E HA 0.492 4.842 4.350 -0.000 0.000 0.284 132 E C -1.204 175.396 176.600 -0.001 0.000 1.035 132 E CA -0.451 55.949 56.400 -0.000 0.000 0.836 132 E CB 0.863 30.564 29.700 0.003 0.000 1.070 132 E HN 0.219 nan 8.360 nan 0.000 0.401 133 V N 3.717 123.624 119.914 -0.011 0.000 2.760 133 V HA 0.476 4.596 4.120 -0.000 0.000 0.309 133 V C -0.393 175.655 176.094 -0.076 0.000 1.077 133 V CA -0.767 61.523 62.300 -0.017 0.000 0.910 133 V CB 2.111 33.947 31.823 0.022 0.000 1.008 133 V HN 0.870 nan 8.190 nan 0.000 0.424 134 T N 0.780 115.250 114.554 -0.141 0.000 2.933 134 T HA 0.838 5.188 4.350 -0.000 0.000 0.305 134 T C -1.082 173.328 174.700 -0.483 0.000 1.092 134 T CA -0.740 61.196 62.100 -0.273 0.000 1.008 134 T CB 1.832 70.572 68.868 -0.214 0.000 1.102 134 T HN 0.385 nan 8.240 nan 0.000 0.469 135 V N 2.839 122.365 119.914 -0.647 0.000 2.680 135 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 135 V C -0.831 174.813 176.094 -0.750 0.000 1.052 135 V CA -0.817 61.021 62.300 -0.770 0.000 0.908 135 V CB 1.749 33.106 31.823 -0.776 0.000 1.001 135 V HN 0.972 nan 8.190 nan 0.000 0.431 136 H N 1.893 120.813 119.070 -0.250 0.000 3.013 136 H HA 0.371 4.927 4.556 -0.000 0.000 0.326 136 H C -0.264 175.034 175.328 -0.049 0.000 0.973 136 H CA -0.446 55.549 56.048 -0.088 0.000 1.369 136 H CB 2.060 31.843 29.762 0.034 0.000 1.598 136 H HN 0.772 nan 8.280 nan 0.000 0.518 137 T N 1.679 116.273 114.554 0.066 0.000 2.856 137 T HA 0.616 4.966 4.350 -0.000 0.000 0.292 137 T C 0.242 174.983 174.700 0.068 0.000 0.980 137 T CA -0.778 61.352 62.100 0.050 0.000 1.091 137 T CB 1.410 70.282 68.868 0.008 0.000 0.936 137 T HN 0.413 nan 8.240 nan 0.000 0.503 138 L N 1.884 123.142 121.223 0.059 0.000 2.472 138 L HA 0.746 5.085 4.340 -0.000 0.000 0.260 138 L C -0.295 176.574 176.870 -0.001 0.000 0.963 138 L CA -0.698 54.162 54.840 0.033 0.000 0.829 138 L CB 1.975 44.074 42.059 0.066 0.000 1.348 138 L HN 0.963 nan 8.230 nan 0.000 0.408 139 G N 2.681 111.457 108.800 -0.040 0.000 2.372 139 G HA2 0.580 4.540 3.960 -0.000 0.000 0.323 139 G HA3 0.580 4.540 3.960 -0.000 0.000 0.323 139 G C -1.427 173.425 174.900 -0.080 0.000 1.152 139 G CA -0.533 44.533 45.100 -0.057 0.000 0.906 139 G HN 0.673 nan 8.290 nan 0.000 0.460 140 R N 1.739 122.191 120.500 -0.080 0.000 2.514 140 R HA 0.462 4.802 4.340 -0.000 0.000 0.301 140 R C -0.877 175.378 176.300 -0.076 0.000 0.962 140 R CA -0.509 55.530 56.100 -0.101 0.000 0.882 140 R CB 1.371 31.597 30.300 -0.124 0.000 1.143 140 R HN 0.531 nan 8.270 nan 0.000 0.452 141 E N 3.286 123.441 120.200 -0.074 0.000 2.255 141 E HA 0.237 4.587 4.350 -0.000 0.000 0.256 141 E C -1.438 175.144 176.600 -0.030 0.000 0.887 141 E CA -0.798 55.583 56.400 -0.032 0.000 0.782 141 E CB 1.911 31.596 29.700 -0.025 0.000 1.214 141 E HN 0.497 nan 8.360 nan 0.000 0.417 142 D N 2.007 122.405 120.400 -0.004 0.000 2.419 142 D HA 0.358 4.998 4.640 -0.000 0.000 0.234 142 D C -0.483 175.772 176.300 -0.074 0.000 1.014 142 D CA -0.679 53.305 54.000 -0.026 0.000 0.919 142 D CB 1.787 42.624 40.800 0.061 0.000 1.366 142 D HN 0.109 nan 8.370 nan 0.000 0.490 143 K N 1.202 121.456 120.400 -0.245 0.000 2.425 143 K HA 0.473 4.793 4.320 -0.000 0.000 0.259 143 K C -0.669 175.689 176.600 -0.402 0.000 0.978 143 K CA -0.489 55.574 56.287 -0.373 0.000 0.883 143 K CB 1.499 33.579 32.500 -0.700 0.000 1.110 143 K HN 0.201 nan 8.250 nan 0.000 0.436 144 L N 3.697 124.893 121.223 -0.045 0.000 2.325 144 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 144 L C 0.166 177.224 176.870 0.314 0.000 1.023 144 L CA -0.964 53.935 54.840 0.099 0.000 0.811 144 L CB 1.374 43.385 42.059 -0.080 0.000 1.249 144 L HN 0.575 nan 8.230 nan 0.000 0.431 145 R N 1.276 122.004 120.500 0.379 0.000 2.854 145 R HA 0.601 4.941 4.340 -0.000 0.000 0.271 145 R C -0.826 175.590 176.300 0.193 0.000 0.996 145 R CA -0.999 55.264 56.100 0.271 0.000 0.961 145 R CB 1.362 31.753 30.300 0.152 0.000 1.182 145 R HN 0.447 nan 8.270 nan 0.000 0.479 146 R N 1.477 122.023 120.500 0.077 0.000 2.608 146 R HA 0.061 4.400 4.340 -0.000 0.000 0.277 146 R C -0.969 175.252 176.300 -0.133 0.000 1.341 146 R CA -0.241 55.789 56.100 -0.116 0.000 1.199 146 R CB 0.179 30.401 30.300 -0.131 0.000 1.156 146 R HN 0.601 nan 8.270 nan 0.000 0.558 147 D N 1.950 122.269 120.400 -0.135 0.000 2.398 147 D HA 0.039 4.679 4.640 -0.000 0.000 0.250 147 D C 0.547 176.749 176.300 -0.162 0.000 1.287 147 D CA 0.221 54.148 54.000 -0.121 0.000 0.992 147 D CB 0.472 41.222 40.800 -0.082 0.000 1.071 147 D HN 0.530 nan 8.370 nan 0.000 0.514 148 G N 3.670 112.381 108.800 -0.149 0.000 2.193 148 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.275 148 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.275 148 G C 0.050 174.869 174.900 -0.134 0.000 0.882 148 G CA -0.049 44.960 45.100 -0.152 0.000 1.135 148 G HN 0.807 nan 8.290 nan 0.000 0.349 149 N N 1.348 119.948 118.700 -0.167 0.000 2.570 149 N HA 0.453 5.193 4.740 -0.000 0.000 0.261 149 N C -0.077 175.290 175.510 -0.238 0.000 1.540 149 N CA -0.436 52.506 53.050 -0.180 0.000 0.959 149 N CB 0.898 39.323 38.487 -0.102 0.000 1.449 149 N HN 0.760 nan 8.380 nan 0.000 0.519 150 G N 0.014 108.544 108.800 -0.449 0.000 2.405 150 G HA2 0.402 4.362 3.960 -0.000 0.000 0.303 150 G HA3 0.402 4.362 3.960 -0.000 0.000 0.303 150 G C -1.891 172.607 174.900 -0.671 0.000 1.644 150 G CA -0.856 44.030 45.100 -0.357 0.000 0.899 150 G HN 0.065 nan 8.290 nan 0.000 0.667 151 F N 0.373 120.170 119.950 -0.256 0.000 2.579 151 F HA 0.817 5.344 4.527 -0.000 0.000 0.324 151 F C 0.501 176.151 175.800 -0.250 0.000 1.058 151 F CA -0.762 56.998 58.000 -0.400 0.000 0.944 151 F CB 2.859 41.351 39.000 -0.848 0.000 1.245 151 F HN 0.209 nan 8.300 nan 0.000 0.477 152 K N 1.290 121.739 120.400 0.082 0.000 2.581 152 K HA 0.406 4.726 4.320 -0.000 0.000 0.249 152 K C -1.641 175.070 176.600 0.185 0.000 0.966 152 K CA -0.715 55.641 56.287 0.115 0.000 0.811 152 K CB 2.814 35.356 32.500 0.070 0.000 1.223 152 K HN 0.448 nan 8.250 nan 0.000 0.438 153 V N 5.249 125.271 119.914 0.181 0.000 2.614 153 V HA 0.206 4.326 4.120 -0.000 0.000 0.291 153 V C 0.041 176.268 176.094 0.222 0.000 1.049 153 V CA 0.349 62.749 62.300 0.166 0.000 1.038 153 V CB 0.106 32.040 31.823 0.185 0.000 0.980 153 V HN 0.757 nan 8.190 nan 0.000 0.481 154 F N 4.996 125.010 119.950 0.107 0.000 2.767 154 F HA 0.596 5.123 4.527 -0.000 0.000 0.323 154 F C 0.548 176.436 175.800 0.145 0.000 1.091 154 F CA -0.699 57.366 58.000 0.109 0.000 1.192 154 F CB 0.209 39.251 39.000 0.070 0.000 1.056 154 F HN 0.299 nan 8.300 nan 0.000 0.571 155 R N 1.263 121.564 120.500 -0.332 0.000 2.604 155 R HA 0.582 4.922 4.340 -0.000 0.000 0.281 155 R C -1.373 174.870 176.300 -0.096 0.000 1.020 155 R CA -0.851 55.175 56.100 -0.124 0.000 0.899 155 R CB 2.697 32.888 30.300 -0.181 0.000 1.205 155 R HN 0.198 nan 8.270 nan 0.000 0.450 156 R N 2.331 122.805 120.500 -0.044 0.000 2.569 156 R HA 0.193 4.533 4.340 -0.000 0.000 0.293 156 R C -1.524 174.657 176.300 -0.200 0.000 1.186 156 R CA -0.556 55.463 56.100 -0.135 0.000 0.956 156 R CB 1.202 31.385 30.300 -0.195 0.000 1.196 156 R HN 0.450 nan 8.270 nan 0.000 0.444 157 K N 6.017 126.333 120.400 -0.141 0.000 2.316 157 K HA 0.333 4.653 4.320 -0.000 0.000 0.267 157 K C -0.992 175.445 176.600 -0.271 0.000 1.025 157 K CA -0.490 55.671 56.287 -0.210 0.000 0.896 157 K CB 0.768 33.190 32.500 -0.131 0.000 1.124 157 K HN 0.509 nan 8.250 nan 0.000 0.451 158 L N 5.949 126.964 121.223 -0.347 0.000 2.275 158 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 158 L C -0.555 176.188 176.870 -0.211 0.000 1.046 158 L CA -0.982 53.697 54.840 -0.269 0.000 0.805 158 L CB 1.067 42.940 42.059 -0.310 0.000 1.193 158 L HN 0.534 nan 8.230 nan 0.000 0.426 159 I N 4.634 125.120 120.570 -0.140 0.000 2.359 159 I HA 0.250 4.419 4.170 -0.000 0.000 0.284 159 I C -0.268 175.806 176.117 -0.073 0.000 1.018 159 I CA -0.226 61.017 61.300 -0.095 0.000 1.173 159 I CB 1.191 39.100 38.000 -0.152 0.000 1.326 159 I HN 0.291 nan 8.210 nan 0.000 0.462 160 L N 6.099 127.304 121.223 -0.030 0.000 2.397 160 L HA 0.234 4.574 4.340 -0.000 0.000 0.271 160 L C 1.164 178.023 176.870 -0.018 0.000 1.148 160 L CA 0.558 55.394 54.840 -0.006 0.000 0.825 160 L CB 0.328 42.397 42.059 0.016 0.000 1.117 160 L HN 0.500 nan 8.230 nan 0.000 0.456 161 D N 1.281 121.677 120.400 -0.006 0.000 2.106 161 D HA 0.051 4.691 4.640 -0.000 0.000 0.203 161 D C 0.641 176.937 176.300 -0.006 0.000 0.977 161 D CA 0.952 54.938 54.000 -0.024 0.000 0.844 161 D CB -0.056 40.734 40.800 -0.017 0.000 1.002 161 D HN 0.602 nan 8.370 nan 0.000 0.461 162 A N 0.637 123.470 122.820 0.022 0.000 2.440 162 A HA 0.263 4.583 4.320 -0.000 0.000 0.251 162 A C 1.288 178.893 177.584 0.035 0.000 1.089 162 A CA -0.148 51.904 52.037 0.026 0.000 0.779 162 A CB 0.884 19.908 19.000 0.040 0.000 1.022 162 A HN -0.036 nan 8.150 nan 0.000 0.492 163 R N 2.172 122.688 120.500 0.028 0.000 2.055 163 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 163 R C 0.246 176.567 176.300 0.035 0.000 1.143 163 R CA 1.641 57.762 56.100 0.034 0.000 0.945 163 R CB -0.642 29.674 30.300 0.028 0.000 0.841 163 R HN 0.477 nan 8.270 nan 0.000 0.429 164 V N 2.401 122.333 119.914 0.030 0.000 2.408 164 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 164 V C -0.331 175.790 176.094 0.046 0.000 1.047 164 V CA -0.232 62.087 62.300 0.031 0.000 0.937 164 V CB 1.028 32.863 31.823 0.021 0.000 0.999 164 V HN 0.320 nan 8.190 nan 0.000 0.472 165 T N 5.976 120.567 114.554 0.061 0.000 2.750 165 T HA 0.084 4.433 4.350 -0.000 0.000 0.286 165 T C 0.595 175.357 174.700 0.103 0.000 0.911 165 T CA 0.042 62.208 62.100 0.111 0.000 1.130 165 T CB -0.047 68.885 68.868 0.105 0.000 0.873 165 T HN 0.680 nan 8.240 nan 0.000 0.536 166 Q N 3.220 123.072 119.800 0.087 0.000 3.184 166 Q HA 0.228 4.568 4.340 -0.000 0.000 0.288 166 Q C -0.344 175.677 176.000 0.035 0.000 1.412 166 Q CA -0.155 55.665 55.803 0.028 0.000 0.991 166 Q CB 0.082 28.803 28.738 -0.029 0.000 1.688 166 Q HN 0.526 nan 8.270 nan 0.000 0.554 167 D N -0.701 119.758 120.400 0.099 0.000 2.683 167 D HA 0.105 4.745 4.640 -0.000 0.000 0.246 167 D C 0.086 176.448 176.300 0.103 0.000 1.238 167 D CA -0.579 53.496 54.000 0.124 0.000 0.759 167 D CB 1.281 42.269 40.800 0.314 0.000 1.349 167 D HN -0.079 nan 8.370 nan 0.000 0.426 168 K N 0.343 120.794 120.400 0.085 0.000 2.057 168 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 168 K C 0.508 177.149 176.600 0.069 0.000 1.049 168 K CA 1.370 57.694 56.287 0.062 0.000 0.931 168 K CB -0.229 32.301 32.500 0.049 0.000 0.714 168 K HN 0.537 nan 8.250 nan 0.000 0.440 169 N N -2.082 116.680 118.700 0.103 0.000 2.934 169 N HA 0.208 4.948 4.740 -0.000 0.000 0.253 169 N C -0.920 174.668 175.510 0.131 0.000 1.466 169 N CA -0.786 52.321 53.050 0.095 0.000 0.858 169 N CB 0.784 39.326 38.487 0.091 0.000 1.459 169 N HN -0.184 nan 8.380 nan 0.000 0.532 170 L N -0.112 121.134 121.223 0.039 0.000 3.141 170 L HA 0.327 4.667 4.340 -0.000 0.000 0.263 170 L C -0.831 175.893 176.870 -0.244 0.000 1.312 170 L CA -0.339 54.437 54.840 -0.107 0.000 1.012 170 L CB -0.120 41.790 42.059 -0.248 0.000 1.408 170 L HN 0.595 nan 8.230 nan 0.000 0.559 171 Y N 2.425 122.673 120.300 -0.087 0.000 2.636 171 Y HA 0.311 4.861 4.550 -0.000 0.000 0.334 171 Y C -0.383 175.448 175.900 -0.115 0.000 1.286 171 Y CA -0.754 57.247 58.100 -0.166 0.000 1.688 171 Y CB -0.171 38.210 38.460 -0.131 0.000 1.662 171 Y HN 0.211 nan 8.280 nan 0.000 0.465 172 F N 0.802 120.548 119.950 -0.339 0.000 2.650 172 F HA 0.532 5.059 4.527 -0.000 0.000 0.310 172 F C -1.967 173.482 175.800 -0.586 0.000 1.112 172 F CA -2.113 55.644 58.000 -0.405 0.000 0.986 172 F CB 0.333 39.249 39.000 -0.139 0.000 1.285 172 F HN -0.143 nan 8.300 nan 0.000 0.440 173 F N 1.425 121.133 119.950 -0.403 0.000 2.382 173 F HA 0.665 5.191 4.527 -0.000 0.000 0.331 173 F C 0.628 175.982 175.800 -0.744 0.000 1.121 173 F CA -0.458 57.080 58.000 -0.770 0.000 1.183 173 F CB 1.040 39.289 39.000 -1.252 0.000 1.207 173 F HN 0.713 nan 8.300 nan 0.000 0.555 174 C N 0.000 119.200 119.300 -0.166 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 58.983 59.018 -0.059 0.000 1.963 174 C CB 0.000 27.759 27.740 0.031 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568