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 3b8f_1_B DATA FIRST_RESID 1 DATA SEQUENCE LNIEQQLYDV VKQLIEQRYP NDWGGAAAIR VEDGTIYTSV APDVINASTE DATA SEQUENCE LcMETGAILE AHKFQKKVTH SICLARENEH SELKVLSPCG VcQERLFYWG DATA SEQUENCE PEVQCAITNA KQDIIFKPLK ELQPYHWTEA YHDEMVKEWS TR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.856 176.870 -0.023 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 1 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 2 N N -0.302 118.385 118.700 -0.021 0.000 2.405 2 N HA 0.471 5.212 4.740 0.001 0.000 0.285 2 N C 0.957 176.452 175.510 -0.026 0.000 1.262 2 N CA -0.526 52.511 53.050 -0.023 0.000 0.773 2 N CB 2.394 40.875 38.487 -0.010 0.000 1.490 2 N HN -0.134 nan 8.380 nan 0.000 0.486 3 I N 1.205 121.743 120.570 -0.054 0.000 2.194 3 I HA -0.302 3.869 4.170 0.001 0.000 0.246 3 I C 1.664 177.791 176.117 0.016 0.000 1.093 3 I CA 1.568 62.804 61.300 -0.106 0.000 1.355 3 I CB 0.048 37.867 38.000 -0.302 0.000 1.046 3 I HN 0.556 nan 8.210 nan 0.000 0.413 4 E N 0.264 120.538 120.200 0.123 0.000 2.038 4 E HA -0.307 4.043 4.350 0.001 0.000 0.195 4 E C 2.063 178.720 176.600 0.095 0.000 1.000 4 E CA 1.456 57.969 56.400 0.188 0.000 0.803 4 E CB -0.189 29.562 29.700 0.086 0.000 0.750 4 E HN 0.315 nan 8.360 nan 0.000 0.448 5 Q N 0.283 120.110 119.800 0.045 0.000 2.137 5 Q HA -0.111 4.230 4.340 0.001 0.000 0.198 5 Q C 2.046 178.100 176.000 0.090 0.000 0.960 5 Q CA 1.592 57.421 55.803 0.043 0.000 0.847 5 Q CB -0.085 28.652 28.738 -0.002 0.000 0.915 5 Q HN 0.349 nan 8.270 nan 0.000 0.448 6 Q N -0.403 119.425 119.800 0.047 0.000 2.030 6 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 6 Q C 1.973 178.000 176.000 0.046 0.000 0.986 6 Q CA 1.723 57.544 55.803 0.030 0.000 0.843 6 Q CB -0.202 28.526 28.738 -0.016 0.000 0.904 6 Q HN 0.483 nan 8.270 nan 0.000 0.420 7 L N -0.362 120.899 121.223 0.063 0.000 2.042 7 L HA -0.233 4.107 4.340 0.001 0.000 0.210 7 L C 2.454 179.380 176.870 0.093 0.000 1.076 7 L CA 1.669 56.556 54.840 0.079 0.000 0.749 7 L CB -0.659 41.492 42.059 0.152 0.000 0.893 7 L HN 0.386 nan 8.230 nan 0.000 0.432 8 Y N 1.102 121.403 120.300 0.001 0.000 2.128 8 Y HA -0.329 4.222 4.550 0.001 0.000 0.284 8 Y C 2.336 178.224 175.900 -0.019 0.000 1.154 8 Y CA 2.015 60.104 58.100 -0.019 0.000 1.149 8 Y CB -0.189 38.248 38.460 -0.038 0.000 0.976 8 Y HN 0.227 nan 8.280 nan 0.000 0.505 9 D N -0.402 120.073 120.400 0.126 0.000 2.117 9 D HA -0.186 4.454 4.640 0.001 0.000 0.197 9 D C 2.440 178.709 176.300 -0.051 0.000 0.987 9 D CA 1.936 55.958 54.000 0.037 0.000 0.829 9 D CB -0.752 40.095 40.800 0.078 0.000 0.961 9 D HN 0.450 nan 8.370 nan 0.000 0.460 10 V N -0.958 118.935 119.914 -0.035 0.000 2.427 10 V HA -0.158 3.963 4.120 0.001 0.000 0.248 10 V C 2.237 178.292 176.094 -0.066 0.000 1.051 10 V CA 1.156 63.431 62.300 -0.042 0.000 1.048 10 V CB -0.786 31.021 31.823 -0.027 0.000 0.666 10 V HN 0.027 nan 8.190 nan 0.000 0.456 11 V N 0.612 120.466 119.914 -0.100 0.000 2.307 11 V HA -0.219 3.902 4.120 0.001 0.000 0.245 11 V C 2.694 178.684 176.094 -0.174 0.000 1.045 11 V CA 2.547 64.776 62.300 -0.118 0.000 1.024 11 V CB -0.886 30.861 31.823 -0.127 0.000 0.651 11 V HN 0.678 nan 8.190 nan 0.000 0.449 12 K N 0.085 120.309 120.400 -0.293 0.000 2.044 12 K HA -0.319 4.001 4.320 0.001 0.000 0.210 12 K C 2.317 178.830 176.600 -0.145 0.000 1.049 12 K CA 2.320 58.438 56.287 -0.282 0.000 0.927 12 K CB -0.246 32.032 32.500 -0.370 0.000 0.713 12 K HN 0.529 nan 8.250 nan 0.000 0.443 13 Q N 0.296 120.032 119.800 -0.107 0.000 2.061 13 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 13 Q C 2.172 178.141 176.000 -0.051 0.000 0.984 13 Q CA 1.705 57.470 55.803 -0.063 0.000 0.846 13 Q CB -0.162 28.549 28.738 -0.046 0.000 0.902 13 Q HN 0.366 nan 8.270 nan 0.000 0.421 14 L N 0.580 121.775 121.223 -0.046 0.000 2.046 14 L HA -0.144 4.197 4.340 0.001 0.000 0.208 14 L C 2.014 178.877 176.870 -0.012 0.000 1.077 14 L CA 1.620 56.445 54.840 -0.025 0.000 0.747 14 L CB -0.422 41.636 42.059 -0.003 0.000 0.896 14 L HN 0.346 nan 8.230 nan 0.000 0.432 15 I N -0.618 119.944 120.570 -0.013 0.000 2.226 15 I HA -0.280 3.891 4.170 0.001 0.000 0.245 15 I C 2.329 178.454 176.117 0.012 0.000 1.100 15 I CA 1.378 62.701 61.300 0.039 0.000 1.374 15 I CB -0.339 37.611 38.000 -0.083 0.000 1.057 15 I HN 0.347 nan 8.210 nan 0.000 0.413 16 E N 0.247 120.424 120.200 -0.039 0.000 2.150 16 E HA -0.290 4.061 4.350 0.001 0.000 0.193 16 E C 2.116 178.692 176.600 -0.039 0.000 0.985 16 E CA 1.059 57.434 56.400 -0.042 0.000 0.814 16 E CB -0.079 29.593 29.700 -0.047 0.000 0.752 16 E HN 0.525 nan 8.360 nan 0.000 0.466 17 Q N 0.724 120.496 119.800 -0.047 0.000 2.062 17 Q HA -0.154 4.186 4.340 0.001 0.000 0.196 17 Q C 2.165 178.104 176.000 -0.103 0.000 0.967 17 Q CA 1.158 56.925 55.803 -0.061 0.000 0.832 17 Q CB 0.123 28.828 28.738 -0.055 0.000 0.899 17 Q HN -0.059 nan 8.270 nan 0.000 0.442 18 R N -0.905 119.501 120.500 -0.156 0.000 2.223 18 R HA 0.034 4.375 4.340 0.001 0.000 0.198 18 R C -0.415 175.550 176.300 -0.558 0.000 0.984 18 R CA 0.791 56.668 56.100 -0.373 0.000 1.018 18 R CB 0.385 30.407 30.300 -0.464 0.000 0.945 18 R HN 0.279 nan 8.270 nan 0.000 0.479 19 Y N 0.055 120.324 120.300 -0.052 0.000 2.490 19 Y HA 0.363 4.913 4.550 0.001 0.000 0.346 19 Y C -1.857 173.996 175.900 -0.079 0.000 1.023 19 Y CA -2.370 55.696 58.100 -0.056 0.000 1.142 19 Y CB 1.689 40.087 38.460 -0.103 0.000 1.126 19 Y HN 0.059 nan 8.280 nan 0.000 0.647 20 P HA -0.078 nan 4.420 nan 0.000 0.221 20 P C -0.599 176.689 177.300 -0.020 0.000 1.150 20 P CA 1.102 64.196 63.100 -0.009 0.000 0.800 20 P CB 0.524 32.214 31.700 -0.017 0.000 0.787 21 N N -0.327 118.385 118.700 0.019 0.000 2.229 21 N HA 0.248 4.989 4.740 0.001 0.000 0.298 21 N C -0.763 174.776 175.510 0.048 0.000 1.114 21 N CA -0.687 52.365 53.050 0.003 0.000 0.776 21 N CB 1.546 40.044 38.487 0.018 0.000 1.501 21 N HN -0.199 nan 8.380 nan 0.000 0.474 22 D N -0.661 119.750 120.400 0.019 0.000 3.496 22 D HA -0.266 4.375 4.640 0.001 0.000 0.238 22 D C -0.563 175.784 176.300 0.079 0.000 1.707 22 D CA 0.352 54.395 54.000 0.073 0.000 1.150 22 D CB -0.523 40.349 40.800 0.120 0.000 0.759 22 D HN 0.510 nan 8.370 nan 0.000 0.936 23 W N 2.360 123.636 121.300 -0.041 0.000 2.257 23 W HA 0.416 5.076 4.660 0.001 0.000 0.337 23 W C 0.637 177.026 176.519 -0.217 0.000 1.321 23 W CA 1.334 58.615 57.345 -0.108 0.000 1.267 23 W CB 0.394 29.785 29.460 -0.115 0.000 1.187 23 W HN 0.518 nan 8.180 nan 0.000 0.565 24 G N 3.073 111.059 108.800 -1.356 0.000 2.682 24 G HA2 0.663 4.624 3.960 0.001 0.000 0.300 24 G HA3 0.663 4.624 3.960 0.001 0.000 0.300 24 G C -1.217 172.510 174.900 -1.956 0.000 1.391 24 G CA -0.296 43.841 45.100 -1.605 0.000 0.990 24 G HN 0.930 nan 8.290 nan 0.000 0.501 25 G N -1.082 106.692 108.800 -1.710 0.000 2.673 25 G HA2 0.987 4.948 3.960 0.001 0.000 0.292 25 G HA3 0.987 4.948 3.960 0.001 0.000 0.292 25 G C -0.922 173.846 174.900 -0.219 0.000 1.450 25 G CA 0.357 44.990 45.100 -0.778 0.000 0.837 25 G HN 1.817 nan 8.290 nan 0.000 0.505 26 A N -0.815 121.972 122.820 -0.056 0.000 2.564 26 A HA 1.074 5.395 4.320 0.001 0.000 0.291 26 A C -0.751 176.862 177.584 0.048 0.000 1.102 26 A CA 0.100 52.175 52.037 0.065 0.000 0.660 26 A CB 1.085 20.133 19.000 0.081 0.000 1.283 26 A HN 2.524 nan 8.150 nan 0.000 0.430 27 A N -0.891 121.974 122.820 0.075 0.000 2.527 27 A HA 1.032 5.352 4.320 0.001 0.000 0.293 27 A C -0.382 177.249 177.584 0.077 0.000 1.117 27 A CA -0.055 52.027 52.037 0.075 0.000 0.723 27 A CB 1.416 20.476 19.000 0.100 0.000 1.313 27 A HN 2.604 nan 8.150 nan 0.000 0.411 28 A N 0.726 123.592 122.820 0.078 0.000 2.475 28 A HA 0.767 5.087 4.320 0.001 0.000 0.301 28 A C -1.273 176.361 177.584 0.084 0.000 1.059 28 A CA -0.380 51.702 52.037 0.075 0.000 0.710 28 A CB 1.046 20.073 19.000 0.045 0.000 1.288 28 A HN 0.686 nan 8.150 nan 0.000 0.408 29 I N 1.425 122.039 120.570 0.072 0.000 2.466 29 I HA 0.453 4.624 4.170 0.001 0.000 0.289 29 I C 0.128 176.217 176.117 -0.048 0.000 1.026 29 I CA -0.295 61.030 61.300 0.041 0.000 1.078 29 I CB 1.723 39.777 38.000 0.090 0.000 1.249 29 I HN 0.880 nan 8.210 nan 0.000 0.429 30 R N 5.495 125.948 120.500 -0.078 0.000 2.407 30 R HA 0.742 5.083 4.340 0.001 0.000 0.303 30 R C -0.826 175.372 176.300 -0.171 0.000 0.981 30 R CA -0.433 55.577 56.100 -0.151 0.000 0.905 30 R CB 1.765 31.980 30.300 -0.141 0.000 1.099 30 R HN 0.512 nan 8.270 nan 0.000 0.459 31 V N 0.451 120.234 119.914 -0.217 0.000 3.177 31 V HA 0.383 4.504 4.120 0.001 0.000 0.319 31 V C 0.956 176.963 176.094 -0.146 0.000 1.125 31 V CA -0.579 61.606 62.300 -0.191 0.000 1.029 31 V CB 1.767 33.509 31.823 -0.135 0.000 1.119 31 V HN 0.912 nan 8.190 nan 0.000 0.452 32 E N 0.906 121.037 120.200 -0.115 0.000 2.160 32 E HA -0.215 4.136 4.350 0.001 0.000 0.195 32 E C 1.309 177.863 176.600 -0.075 0.000 0.991 32 E CA 1.852 58.202 56.400 -0.082 0.000 0.810 32 E CB -0.059 29.607 29.700 -0.056 0.000 0.742 32 E HN 1.015 nan 8.360 nan 0.000 0.466 33 D N -1.223 119.129 120.400 -0.080 0.000 2.349 33 D HA 0.006 4.647 4.640 0.001 0.000 0.224 33 D C 1.237 177.473 176.300 -0.105 0.000 1.029 33 D CA 0.822 54.775 54.000 -0.079 0.000 0.879 33 D CB 0.355 41.115 40.800 -0.065 0.000 0.906 33 D HN 0.227 nan 8.370 nan 0.000 0.528 34 G N -0.613 108.107 108.800 -0.133 0.000 2.194 34 G HA2 -0.259 3.702 3.960 0.001 0.000 0.236 34 G HA3 -0.259 3.702 3.960 0.001 0.000 0.236 34 G C 0.460 175.240 174.900 -0.200 0.000 0.987 34 G CA 0.156 45.165 45.100 -0.152 0.000 0.635 34 G HN 0.453 nan 8.290 nan 0.000 0.520 35 T N 1.301 115.707 114.554 -0.247 0.000 2.946 35 T HA 0.445 4.795 4.350 0.001 0.000 0.311 35 T C 0.584 174.986 174.700 -0.497 0.000 1.063 35 T CA 0.641 62.519 62.100 -0.369 0.000 1.139 35 T CB 1.106 69.702 68.868 -0.452 0.000 0.994 35 T HN 0.365 nan 8.240 nan 0.000 0.547 36 I N 2.889 123.179 120.570 -0.467 0.000 2.406 36 I HA 0.369 4.540 4.170 0.001 0.000 0.290 36 I C -0.915 174.970 176.117 -0.387 0.000 0.999 36 I CA -0.982 60.084 61.300 -0.390 0.000 1.124 36 I CB 1.242 39.130 38.000 -0.187 0.000 1.289 36 I HN 0.540 nan 8.210 nan 0.000 0.441 37 Y N 3.285 123.582 120.300 -0.005 0.000 2.420 37 Y HA 0.609 5.160 4.550 0.001 0.000 0.334 37 Y C 0.657 176.574 175.900 0.028 0.000 1.094 37 Y CA -1.104 57.013 58.100 0.027 0.000 1.126 37 Y CB 1.881 40.375 38.460 0.056 0.000 1.217 37 Y HN 0.498 nan 8.280 nan 0.000 0.462 38 T N -1.212 113.461 114.554 0.199 0.000 2.893 38 T HA 0.873 5.224 4.350 0.001 0.000 0.291 38 T C -0.526 174.248 174.700 0.124 0.000 1.028 38 T CA -0.823 61.352 62.100 0.125 0.000 0.995 38 T CB 1.642 70.556 68.868 0.077 0.000 1.051 38 T HN 0.722 nan 8.240 nan 0.000 0.470 39 S N 0.191 115.959 115.700 0.113 0.000 2.607 39 S HA 0.849 5.320 4.470 0.001 0.000 0.273 39 S C -0.600 174.080 174.600 0.133 0.000 1.148 39 S CA -0.514 57.755 58.200 0.115 0.000 0.833 39 S CB 1.233 64.502 63.200 0.115 0.000 1.130 39 S HN 1.833 nan 8.310 nan 0.000 0.470 40 V N -1.783 118.221 119.914 0.150 0.000 3.001 40 V HA 1.005 5.126 4.120 0.001 0.000 0.314 40 V C 0.172 176.383 176.094 0.194 0.000 1.099 40 V CA -0.906 61.524 62.300 0.216 0.000 0.989 40 V CB 1.006 33.002 31.823 0.289 0.000 1.040 40 V HN 1.616 nan 8.190 nan 0.000 0.434 41 A N 3.394 126.350 122.820 0.226 0.000 2.407 41 A HA 0.720 5.040 4.320 0.001 0.000 0.248 41 A C -2.008 175.670 177.584 0.157 0.000 1.082 41 A CA -1.204 50.930 52.037 0.161 0.000 0.785 41 A CB -0.435 18.641 19.000 0.127 0.000 1.020 41 A HN 0.888 nan 8.150 nan 0.000 0.489 42 P HA 0.137 nan 4.420 nan 0.000 0.271 42 P C -0.856 176.492 177.300 0.079 0.000 1.216 42 P CA -0.272 62.879 63.100 0.086 0.000 0.776 42 P CB 0.575 32.308 31.700 0.055 0.000 0.881 43 D N 0.785 121.238 120.400 0.088 0.000 2.414 43 D HA 0.215 4.855 4.640 0.001 0.000 0.242 43 D C 0.343 176.665 176.300 0.036 0.000 1.129 43 D CA 0.321 54.361 54.000 0.067 0.000 0.885 43 D CB 1.005 41.850 40.800 0.075 0.000 1.198 43 D HN 0.201 nan 8.370 nan 0.000 0.437 44 V N -0.734 119.192 119.914 0.019 0.000 3.078 44 V HA 0.491 4.611 4.120 0.001 0.000 0.311 44 V C 0.614 176.710 176.094 0.005 0.000 1.138 44 V CA -0.846 61.459 62.300 0.009 0.000 1.007 44 V CB 1.886 33.708 31.823 -0.000 0.000 1.045 44 V HN 0.584 nan 8.190 nan 0.000 0.432 45 I N -1.381 119.191 120.570 0.003 0.000 4.139 45 I HA 0.454 4.624 4.170 0.001 0.000 0.320 45 I C 0.551 176.666 176.117 -0.003 0.000 1.290 45 I CA 0.349 61.649 61.300 0.001 0.000 1.253 45 I CB 0.507 38.509 38.000 0.003 0.000 1.122 45 I HN 0.659 nan 8.210 nan 0.000 0.421 46 N N 2.134 120.832 118.700 -0.003 0.000 2.476 46 N HA 0.379 5.120 4.740 0.001 0.000 0.257 46 N C 0.888 176.394 175.510 -0.008 0.000 0.970 46 N CA 0.379 53.426 53.050 -0.005 0.000 0.938 46 N CB 2.050 40.535 38.487 -0.003 0.000 1.144 46 N HN 0.272 nan 8.380 nan 0.000 0.500 47 A N 2.856 125.670 122.820 -0.012 0.000 1.948 47 A HA -0.193 4.127 4.320 0.001 0.000 0.220 47 A C 1.994 179.570 177.584 -0.013 0.000 1.177 47 A CA 2.199 54.226 52.037 -0.017 0.000 0.636 47 A CB -0.647 18.341 19.000 -0.019 0.000 0.815 47 A HN 0.772 nan 8.150 nan 0.000 0.449 48 S N -0.337 115.358 115.700 -0.009 0.000 2.595 48 S HA -0.076 4.395 4.470 0.001 0.000 0.235 48 S C 1.447 176.046 174.600 -0.002 0.000 0.974 48 S CA 1.606 59.803 58.200 -0.005 0.000 0.942 48 S CB -0.973 62.224 63.200 -0.005 0.000 0.766 48 S HN 0.819 nan 8.310 nan 0.000 0.536 49 T N -1.876 112.677 114.554 -0.002 0.000 3.069 49 T HA 0.272 4.622 4.350 0.001 0.000 0.252 49 T C 0.255 174.958 174.700 0.006 0.000 1.053 49 T CA -0.265 61.837 62.100 0.003 0.000 0.964 49 T CB -0.193 68.677 68.868 0.003 0.000 1.005 49 T HN 0.430 nan 8.240 nan 0.000 0.532 50 E N 1.190 121.390 120.200 0.001 0.000 2.404 50 E HA 0.508 4.859 4.350 0.001 0.000 0.261 50 E C -0.809 175.800 176.600 0.015 0.000 1.074 50 E CA -0.306 56.095 56.400 0.001 0.000 0.917 50 E CB 0.398 30.087 29.700 -0.019 0.000 0.965 50 E HN 0.470 nan 8.360 nan 0.000 0.433 51 L N 2.916 124.155 121.223 0.027 0.000 2.393 51 L HA 0.436 4.776 4.340 0.001 0.000 0.260 51 L C -0.498 176.407 176.870 0.057 0.000 1.002 51 L CA -1.476 53.391 54.840 0.045 0.000 0.818 51 L CB 1.778 43.869 42.059 0.052 0.000 1.369 51 L HN 0.823 nan 8.230 nan 0.000 0.412 52 c N -0.336 118.307 118.600 0.072 0.000 2.689 52 c HA 0.200 4.770 4.570 0.001 0.000 0.409 52 c C 1.730 175.883 174.090 0.106 0.000 1.293 52 c CA -0.597 55.785 56.329 0.087 0.000 2.136 52 c CB 0.089 42.657 42.510 0.097 0.000 2.719 52 c HN 0.955 nan 8.230 nan 0.000 0.644 53 M N 0.677 120.349 119.600 0.120 0.000 2.279 53 M HA -0.102 4.378 4.480 0.001 0.000 0.264 53 M C 1.906 178.284 176.300 0.130 0.000 1.062 53 M CA 1.743 57.126 55.300 0.138 0.000 1.099 53 M CB -0.348 32.347 32.600 0.159 0.000 1.394 53 M HN 0.851 nan 8.290 nan 0.000 0.426 54 E N -0.649 119.628 120.200 0.127 0.000 2.418 54 E HA -0.079 4.271 4.350 0.001 0.000 0.197 54 E C 1.748 178.431 176.600 0.139 0.000 1.026 54 E CA 1.076 57.555 56.400 0.132 0.000 0.862 54 E CB -0.291 29.492 29.700 0.138 0.000 0.799 54 E HN 0.402 nan 8.360 nan 0.000 0.518 55 T N -0.053 114.580 114.554 0.132 0.000 2.699 55 T HA -0.199 4.151 4.350 0.001 0.000 0.268 55 T C 1.977 176.749 174.700 0.119 0.000 1.036 55 T CA 1.453 63.631 62.100 0.130 0.000 1.147 55 T CB -0.660 68.272 68.868 0.106 0.000 0.862 55 T HN 0.447 nan 8.240 nan 0.000 0.446 56 G N 0.892 109.753 108.800 0.103 0.000 2.418 56 G HA2 -0.002 3.959 3.960 0.001 0.000 0.217 56 G HA3 -0.002 3.959 3.960 0.001 0.000 0.217 56 G C 1.808 176.753 174.900 0.075 0.000 1.158 56 G CA 0.854 46.002 45.100 0.080 0.000 0.771 56 G HN 0.600 nan 8.290 nan 0.000 0.545 57 A N 0.621 123.505 122.820 0.108 0.000 1.897 57 A HA 0.150 4.470 4.320 0.001 0.000 0.215 57 A C 2.373 180.021 177.584 0.106 0.000 1.181 57 A CA 1.023 53.139 52.037 0.131 0.000 0.620 57 A CB -0.307 18.799 19.000 0.178 0.000 0.821 57 A HN 0.348 nan 8.150 nan 0.000 0.443 58 I N -0.148 120.509 120.570 0.144 0.000 2.163 58 I HA -0.294 3.877 4.170 0.001 0.000 0.243 58 I C 2.324 178.591 176.117 0.251 0.000 1.085 58 I CA 1.282 62.713 61.300 0.218 0.000 1.347 58 I CB -0.308 37.888 38.000 0.326 0.000 1.044 58 I HN 0.289 nan 8.210 nan 0.000 0.408 59 L N 0.021 121.361 121.223 0.195 0.000 2.141 59 L HA -0.211 4.129 4.340 0.001 0.000 0.209 59 L C 2.507 179.376 176.870 -0.002 0.000 1.094 59 L CA 1.229 56.166 54.840 0.161 0.000 0.763 59 L CB -0.534 41.569 42.059 0.072 0.000 0.908 59 L HN 0.287 nan 8.230 nan 0.000 0.437 60 E N 0.218 120.333 120.200 -0.142 0.000 2.077 60 E HA -0.241 4.110 4.350 0.001 0.000 0.193 60 E C 2.275 178.601 176.600 -0.457 0.000 0.989 60 E CA 1.160 57.308 56.400 -0.420 0.000 0.800 60 E CB -0.013 29.339 29.700 -0.580 0.000 0.746 60 E HN 0.479 nan 8.360 nan 0.000 0.452 61 A N 0.749 123.402 122.820 -0.278 0.000 1.933 61 A HA -0.219 4.102 4.320 0.001 0.000 0.218 61 A C 1.890 179.538 177.584 0.107 0.000 1.175 61 A CA 1.523 53.546 52.037 -0.022 0.000 0.628 61 A CB -0.733 18.177 19.000 -0.149 0.000 0.814 61 A HN 0.339 nan 8.150 nan 0.000 0.444 62 H N -0.466 118.725 119.070 0.202 0.000 2.357 62 H HA -0.100 4.457 4.556 0.001 0.000 0.301 62 H C 2.107 177.428 175.328 -0.011 0.000 1.082 62 H CA 1.779 57.909 56.048 0.137 0.000 1.342 62 H CB -0.168 29.608 29.762 0.023 0.000 1.389 62 H HN 0.638 nan 8.280 nan 0.000 0.511 63 K N 0.499 120.866 120.400 -0.054 0.000 2.026 63 K HA -0.130 4.191 4.320 0.001 0.000 0.208 63 K C 1.442 177.878 176.600 -0.273 0.000 1.048 63 K CA 1.375 57.493 56.287 -0.281 0.000 0.929 63 K CB -0.085 32.055 32.500 -0.599 0.000 0.713 63 K HN 0.042 nan 8.250 nan 0.000 0.439 64 F N 1.070 121.029 119.950 0.014 0.000 2.811 64 F HA 0.153 4.681 4.527 0.001 0.000 0.301 64 F C 0.427 176.287 175.800 0.100 0.000 1.151 64 F CA 0.395 58.428 58.000 0.054 0.000 1.412 64 F CB -0.259 38.784 39.000 0.071 0.000 1.113 64 F HN 0.200 nan 8.300 nan 0.000 0.579 65 Q N 0.972 120.923 119.800 0.250 0.000 2.460 65 Q HA -0.239 4.102 4.340 0.001 0.000 0.311 65 Q C -0.697 175.457 176.000 0.257 0.000 1.396 65 Q CA 0.491 56.448 55.803 0.257 0.000 0.838 65 Q CB -0.963 27.898 28.738 0.205 0.000 1.140 65 Q HN 0.408 nan 8.270 nan 0.000 0.415 66 K N 0.778 121.330 120.400 0.253 0.000 2.267 66 K HA 0.448 4.768 4.320 0.001 0.000 0.246 66 K C -0.522 176.110 176.600 0.053 0.000 0.954 66 K CA -0.907 55.478 56.287 0.163 0.000 0.824 66 K CB 1.641 34.240 32.500 0.164 0.000 1.167 66 K HN 0.079 nan 8.250 nan 0.000 0.431 67 K N 1.834 122.214 120.400 -0.033 0.000 2.234 67 K HA 0.197 4.517 4.320 0.001 0.000 0.282 67 K C -0.648 175.639 176.600 -0.521 0.000 1.039 67 K CA -0.512 55.630 56.287 -0.242 0.000 0.928 67 K CB 0.970 33.476 32.500 0.010 0.000 1.039 67 K HN 0.255 nan 8.250 nan 0.000 0.470 68 V N 4.372 123.631 119.914 -1.092 0.000 2.555 68 V HA 0.034 4.154 4.120 0.001 0.000 0.286 68 V C 1.293 177.136 176.094 -0.420 0.000 1.044 68 V CA 0.259 62.093 62.300 -0.776 0.000 1.026 68 V CB 1.066 32.236 31.823 -1.089 0.000 0.981 68 V HN 1.128 nan 8.190 nan 0.000 0.480 69 T N 0.622 115.002 114.554 -0.290 0.000 2.999 69 T HA 0.242 4.592 4.350 0.001 0.000 0.247 69 T C 0.358 174.749 174.700 -0.516 0.000 1.012 69 T CA 0.188 62.109 62.100 -0.298 0.000 1.048 69 T CB 0.145 68.944 68.868 -0.116 0.000 1.020 69 T HN 0.664 nan 8.240 nan 0.000 0.478 70 H N 0.139 119.033 119.070 -0.294 0.000 2.996 70 H HA 0.767 5.324 4.556 0.001 0.000 0.368 70 H C -1.421 173.832 175.328 -0.124 0.000 1.185 70 H CA -0.626 55.230 56.048 -0.320 0.000 1.160 70 H CB 2.210 31.677 29.762 -0.492 0.000 1.820 70 H HN 0.184 nan 8.280 nan 0.000 0.547 71 S N 2.020 117.806 115.700 0.142 0.000 2.547 71 S HA 0.717 5.187 4.470 0.001 0.000 0.281 71 S C -1.308 173.465 174.600 0.288 0.000 1.118 71 S CA -0.589 57.712 58.200 0.169 0.000 0.947 71 S CB 0.667 63.933 63.200 0.111 0.000 1.053 71 S HN 0.561 nan 8.310 nan 0.000 0.482 72 I N 3.289 123.984 120.570 0.209 0.000 2.802 72 I HA 0.708 4.879 4.170 0.001 0.000 0.298 72 I C -1.456 174.720 176.117 0.098 0.000 1.176 72 I CA -0.515 60.882 61.300 0.161 0.000 1.025 72 I CB 1.917 40.014 38.000 0.163 0.000 1.243 72 I HN 0.797 nan 8.210 nan 0.000 0.424 73 C N 7.881 127.224 119.300 0.070 0.000 2.608 73 C HA 0.690 5.151 4.460 0.001 0.000 0.325 73 C C -1.355 173.648 174.990 0.022 0.000 1.147 73 C CA -0.513 58.537 59.018 0.053 0.000 1.359 73 C CB 0.696 28.482 27.740 0.077 0.000 1.912 73 C HN 0.731 nan 8.230 nan 0.000 0.466 74 L N 4.968 126.177 121.223 -0.023 0.000 2.341 74 L HA 0.945 5.285 4.340 0.001 0.000 0.267 74 L C 0.101 176.905 176.870 -0.110 0.000 1.009 74 L CA -0.382 54.418 54.840 -0.067 0.000 0.819 74 L CB 1.835 43.802 42.059 -0.153 0.000 1.323 74 L HN 0.860 nan 8.230 nan 0.000 0.425 75 A N 2.151 124.896 122.820 -0.126 0.000 2.574 75 A HA 0.833 5.154 4.320 0.001 0.000 0.297 75 A C -1.363 176.071 177.584 -0.250 0.000 1.062 75 A CA -0.717 51.166 52.037 -0.257 0.000 0.686 75 A CB 2.103 21.077 19.000 -0.044 0.000 1.285 75 A HN 0.811 nan 8.150 nan 0.000 0.403 76 R N 0.974 121.215 120.500 -0.432 0.000 2.686 76 R HA 0.592 4.933 4.340 0.001 0.000 0.283 76 R C -0.581 175.555 176.300 -0.274 0.000 0.978 76 R CA -0.609 55.330 56.100 -0.269 0.000 0.897 76 R CB 1.693 31.860 30.300 -0.223 0.000 1.192 76 R HN 0.656 nan 8.270 nan 0.000 0.457 77 E N 0.736 120.901 120.200 -0.060 0.000 2.150 77 E HA -0.143 4.207 4.350 0.001 0.000 0.193 77 E C -0.297 176.328 176.600 0.041 0.000 0.985 77 E CA 1.657 58.100 56.400 0.072 0.000 0.814 77 E CB 0.033 29.787 29.700 0.089 0.000 0.752 77 E HN 0.733 nan 8.360 nan 0.000 0.466 78 N N -1.863 116.815 118.700 -0.037 0.000 3.179 78 N HA -0.065 4.676 4.740 0.001 0.000 0.250 78 N C 0.076 175.501 175.510 -0.141 0.000 1.507 78 N CA -0.608 52.406 53.050 -0.059 0.000 0.883 78 N CB 0.371 38.862 38.487 0.006 0.000 1.435 78 N HN -0.195 nan 8.380 nan 0.000 0.532 79 E N -0.791 119.258 120.200 -0.250 0.000 2.418 79 E HA -0.163 4.188 4.350 0.001 0.000 0.197 79 E C -0.223 176.159 176.600 -0.363 0.000 1.026 79 E CA 1.137 57.340 56.400 -0.329 0.000 0.862 79 E CB -0.433 29.042 29.700 -0.375 0.000 0.799 79 E HN 0.667 nan 8.360 nan 0.000 0.518 80 H N 0.259 119.324 119.070 -0.008 0.000 2.549 80 H HA 0.386 4.943 4.556 0.001 0.000 0.279 80 H C 0.060 175.384 175.328 -0.006 0.000 1.018 80 H CA -0.139 55.906 56.048 -0.004 0.000 1.175 80 H CB 0.622 30.386 29.762 0.003 0.000 1.485 80 H HN -0.019 nan 8.280 nan 0.000 0.543 81 S N 0.510 116.239 115.700 0.048 0.000 2.681 81 S HA 0.175 4.646 4.470 0.001 0.000 0.299 81 S C 0.246 174.847 174.600 0.002 0.000 1.113 81 S CA -0.820 57.398 58.200 0.030 0.000 1.013 81 S CB 2.630 65.842 63.200 0.020 0.000 1.076 81 S HN 0.342 nan 8.310 nan 0.000 0.534 82 E N 0.911 121.117 120.200 0.011 0.000 2.392 82 E HA 0.132 4.482 4.350 0.001 0.000 0.264 82 E C -0.941 175.656 176.600 -0.006 0.000 1.024 82 E CA -0.257 56.151 56.400 0.013 0.000 0.903 82 E CB 0.359 30.072 29.700 0.022 0.000 0.963 82 E HN 0.391 nan 8.360 nan 0.000 0.432 83 L N 4.949 126.174 121.223 0.002 0.000 2.410 83 L HA 0.129 4.469 4.340 0.001 0.000 0.273 83 L C 0.257 177.147 176.870 0.034 0.000 1.144 83 L CA 0.455 55.284 54.840 -0.018 0.000 0.863 83 L CB 0.344 42.378 42.059 -0.041 0.000 1.140 83 L HN 0.390 nan 8.230 nan 0.000 0.463 84 K N 2.944 123.348 120.400 0.007 0.000 2.182 84 K HA 0.449 4.769 4.320 0.001 0.000 0.262 84 K C -0.880 175.739 176.600 0.032 0.000 0.957 84 K CA -0.912 55.392 56.287 0.028 0.000 0.842 84 K CB 2.323 34.837 32.500 0.024 0.000 1.099 84 K HN 0.221 nan 8.250 nan 0.000 0.438 85 V N 4.681 124.620 119.914 0.042 0.000 2.521 85 V HA 0.079 4.199 4.120 0.001 0.000 0.286 85 V C 0.099 176.211 176.094 0.030 0.000 1.034 85 V CA -0.138 62.182 62.300 0.033 0.000 1.045 85 V CB -0.020 31.808 31.823 0.010 0.000 0.974 85 V HN 0.525 nan 8.190 nan 0.000 0.480 86 L N 4.588 125.835 121.223 0.040 0.000 2.298 86 L HA 0.411 4.752 4.340 0.001 0.000 0.284 86 L C 0.570 177.473 176.870 0.056 0.000 1.013 86 L CA -0.275 54.597 54.840 0.053 0.000 0.824 86 L CB 1.543 43.645 42.059 0.073 0.000 1.221 86 L HN 0.583 nan 8.230 nan 0.000 0.418 87 S N 4.204 119.935 115.700 0.051 0.000 2.561 87 S HA 0.051 4.521 4.470 0.001 0.000 0.294 87 S C -2.031 172.615 174.600 0.077 0.000 1.294 87 S CA -0.712 57.523 58.200 0.059 0.000 1.055 87 S CB -0.143 63.091 63.200 0.057 0.000 0.819 87 S HN 0.442 nan 8.310 nan 0.000 0.503 88 P HA 0.081 nan 4.420 nan 0.000 0.266 88 P C 0.447 177.810 177.300 0.106 0.000 1.195 88 P CA -0.425 62.736 63.100 0.101 0.000 0.768 88 P CB -0.131 31.633 31.700 0.106 0.000 0.838 89 C N 1.039 120.405 119.300 0.110 0.000 2.633 89 C HA 0.475 4.936 4.460 0.001 0.000 0.345 89 C C 2.381 177.452 174.990 0.136 0.000 1.384 89 C CA 0.373 59.457 59.018 0.110 0.000 2.418 89 C CB -0.728 27.070 27.740 0.096 0.000 2.425 89 C HN 0.720 nan 8.230 nan 0.000 0.705 90 G N 0.240 109.125 108.800 0.142 0.000 2.448 90 G HA2 -0.056 3.904 3.960 0.001 0.000 0.219 90 G HA3 -0.056 3.904 3.960 0.001 0.000 0.219 90 G C 1.195 176.214 174.900 0.197 0.000 1.127 90 G CA 1.172 46.382 45.100 0.182 0.000 0.766 90 G HN 0.775 nan 8.290 nan 0.000 0.552 91 V N 0.164 120.172 119.914 0.157 0.000 2.307 91 V HA -0.180 3.941 4.120 0.001 0.000 0.245 91 V C 2.918 179.121 176.094 0.181 0.000 1.045 91 V CA 1.685 64.078 62.300 0.156 0.000 1.024 91 V CB -0.658 31.234 31.823 0.115 0.000 0.651 91 V HN 0.456 nan 8.190 nan 0.000 0.449 92 c N -0.575 118.127 118.600 0.169 0.000 2.446 92 c HA -0.105 4.466 4.570 0.001 0.000 0.279 92 c C 2.856 177.073 174.090 0.213 0.000 1.366 92 c CA 0.613 57.051 56.329 0.182 0.000 1.763 92 c CB -0.960 41.643 42.510 0.155 0.000 1.929 92 c HN 0.600 nan 8.230 nan 0.000 0.509 93 Q N 0.330 120.259 119.800 0.215 0.000 2.061 93 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 93 Q C 2.180 178.410 176.000 0.383 0.000 0.984 93 Q CA 1.397 57.347 55.803 0.246 0.000 0.846 93 Q CB -0.159 28.735 28.738 0.259 0.000 0.902 93 Q HN 0.620 nan 8.270 nan 0.000 0.421 94 E N 0.595 121.042 120.200 0.412 0.000 2.118 94 E HA -0.175 4.175 4.350 0.001 0.000 0.195 94 E C 1.960 178.813 176.600 0.422 0.000 0.992 94 E CA 1.065 57.754 56.400 0.480 0.000 0.804 94 E CB -0.129 29.812 29.700 0.401 0.000 0.741 94 E HN 0.346 nan 8.360 nan 0.000 0.458 95 R N 0.296 120.993 120.500 0.329 0.000 2.073 95 R HA -0.035 4.305 4.340 0.001 0.000 0.234 95 R C 2.712 179.238 176.300 0.375 0.000 1.134 95 R CA 0.910 57.196 56.100 0.310 0.000 0.952 95 R CB -0.536 29.931 30.300 0.278 0.000 0.850 95 R HN 0.156 nan 8.270 nan 0.000 0.433 96 L N -0.293 121.155 121.223 0.375 0.000 2.127 96 L HA -0.188 4.152 4.340 0.001 0.000 0.211 96 L C 2.129 179.191 176.870 0.321 0.000 1.089 96 L CA 1.085 56.164 54.840 0.399 0.000 0.757 96 L CB -0.344 41.826 42.059 0.185 0.000 0.899 96 L HN 0.092 nan 8.230 nan 0.000 0.434 97 F N -1.208 118.856 119.950 0.189 0.000 2.546 97 F HA -0.223 4.304 4.527 0.001 0.000 0.298 97 F C 2.295 178.218 175.800 0.205 0.000 1.120 97 F CA 0.728 58.783 58.000 0.093 0.000 1.456 97 F CB -0.522 38.535 39.000 0.094 0.000 1.088 97 F HN 0.065 nan 8.300 nan 0.000 0.572 98 Y N -0.497 119.940 120.300 0.228 0.000 2.151 98 Y HA -0.300 4.251 4.550 0.001 0.000 0.284 98 Y C 1.808 177.676 175.900 -0.053 0.000 1.166 98 Y CA 1.896 59.990 58.100 -0.010 0.000 1.163 98 Y CB -0.491 37.702 38.460 -0.446 0.000 0.974 98 Y HN 0.080 nan 8.280 nan 0.000 0.511 99 W N 1.149 122.477 121.300 0.047 0.000 3.256 99 W HA 0.420 5.080 4.660 0.001 0.000 0.269 99 W C 0.899 177.172 176.519 -0.411 0.000 1.310 99 W CA 1.223 58.482 57.345 -0.144 0.000 1.673 99 W CB -0.678 28.745 29.460 -0.062 0.000 1.115 99 W HN 0.337 nan 8.180 nan 0.000 0.686 100 G N 0.956 109.403 108.800 -0.589 0.000 2.603 100 G HA2 -0.196 3.764 3.960 0.001 0.000 0.686 100 G HA3 -0.196 3.764 3.960 0.001 0.000 0.686 100 G C -1.908 172.390 174.900 -1.004 0.000 1.286 100 G CA -0.568 43.667 45.100 -1.442 0.000 0.871 100 G HN -0.229 nan 8.290 nan 0.000 0.568 101 P HA 0.106 nan 4.420 nan 0.000 0.237 101 P C 0.757 177.764 177.300 -0.489 0.000 1.178 101 P CA 1.008 63.700 63.100 -0.681 0.000 0.766 101 P CB 0.312 31.797 31.700 -0.359 0.000 0.876 102 E N -0.404 119.541 120.200 -0.424 0.000 2.481 102 E HA 0.100 4.451 4.350 0.001 0.000 0.198 102 E C 0.384 176.792 176.600 -0.320 0.000 1.027 102 E CA -0.302 55.914 56.400 -0.306 0.000 0.900 102 E CB 0.260 29.819 29.700 -0.234 0.000 0.993 102 E HN 0.098 nan 8.360 nan 0.000 0.482 103 V N 3.372 123.072 119.914 -0.356 0.000 2.557 103 V HA -0.101 4.020 4.120 0.001 0.000 0.301 103 V C 0.702 176.601 176.094 -0.326 0.000 1.026 103 V CA 0.526 62.629 62.300 -0.328 0.000 1.137 103 V CB 0.469 32.138 31.823 -0.258 0.000 0.917 103 V HN 0.093 nan 8.190 nan 0.000 0.484 104 Q N 3.529 123.080 119.800 -0.415 0.000 2.256 104 Q HA 0.394 4.734 4.340 0.001 0.000 0.254 104 Q C -0.706 175.254 176.000 -0.067 0.000 0.916 104 Q CA -0.196 55.412 55.803 -0.326 0.000 0.932 104 Q CB 1.695 30.027 28.738 -0.676 0.000 1.207 104 Q HN 0.795 nan 8.270 nan 0.000 0.426 105 C N 1.514 120.920 119.300 0.177 0.000 2.408 105 C HA 0.704 5.164 4.460 0.001 0.000 0.321 105 C C 0.488 175.682 174.990 0.339 0.000 1.245 105 C CA -1.003 58.176 59.018 0.269 0.000 1.523 105 C CB 1.138 28.935 27.740 0.095 0.000 2.178 105 C HN 0.877 nan 8.230 nan 0.000 0.488 106 A N 3.449 126.400 122.820 0.218 0.000 2.450 106 A HA 0.572 4.893 4.320 0.001 0.000 0.255 106 A C -0.117 177.435 177.584 -0.052 0.000 1.096 106 A CA -0.048 51.877 52.037 -0.186 0.000 0.778 106 A CB -0.087 18.720 19.000 -0.321 0.000 1.031 106 A HN 0.928 nan 8.150 nan 0.000 0.494 107 I N -0.129 120.397 120.570 -0.073 0.000 2.437 107 I HA 0.517 4.688 4.170 0.001 0.000 0.298 107 I C 0.331 176.433 176.117 -0.024 0.000 0.984 107 I CA -0.455 60.832 61.300 -0.021 0.000 1.214 107 I CB 1.487 39.483 38.000 -0.007 0.000 1.365 107 I HN 0.425 nan 8.210 nan 0.000 0.469 108 T N 5.999 120.555 114.554 0.003 0.000 2.908 108 T HA 0.155 4.505 4.350 0.001 0.000 0.301 108 T C -0.118 174.582 174.700 -0.001 0.000 1.019 108 T CA 0.128 62.233 62.100 0.007 0.000 1.152 108 T CB -0.483 68.399 68.868 0.024 0.000 0.966 108 T HN 0.922 nan 8.240 nan 0.000 0.540 109 N N 0.615 119.312 118.700 -0.005 0.000 2.636 109 N HA 0.300 5.040 4.740 0.001 0.000 0.261 109 N C 0.521 176.026 175.510 -0.008 0.000 1.195 109 N CA -0.503 52.541 53.050 -0.009 0.000 0.902 109 N CB 1.187 39.660 38.487 -0.023 0.000 1.627 109 N HN 0.423 nan 8.380 nan 0.000 0.491 110 A N 1.687 124.504 122.820 -0.005 0.000 1.948 110 A HA -0.171 4.150 4.320 0.001 0.000 0.220 110 A C 1.710 179.288 177.584 -0.010 0.000 1.177 110 A CA 1.426 53.461 52.037 -0.003 0.000 0.636 110 A CB -0.466 18.533 19.000 -0.002 0.000 0.815 110 A HN 0.747 nan 8.150 nan 0.000 0.449 111 K N -0.971 119.416 120.400 -0.020 0.000 2.486 111 K HA -0.032 4.288 4.320 0.001 0.000 0.194 111 K C -0.112 176.464 176.600 -0.040 0.000 1.033 111 K CA 0.489 56.759 56.287 -0.030 0.000 1.004 111 K CB 0.157 32.634 32.500 -0.038 0.000 0.798 111 K HN 0.410 nan 8.250 nan 0.000 0.495 112 Q N 0.568 120.347 119.800 -0.035 0.000 2.480 112 Q HA -0.187 4.154 4.340 0.001 0.000 0.265 112 Q C -0.865 175.077 176.000 -0.096 0.000 1.072 112 Q CA 1.022 56.800 55.803 -0.041 0.000 1.018 112 Q CB -2.353 26.377 28.738 -0.013 0.000 1.433 112 Q HN 0.355 nan 8.270 nan 0.000 0.513 113 D N 0.186 120.526 120.400 -0.099 0.000 2.368 113 D HA 0.258 4.898 4.640 0.001 0.000 0.240 113 D C 0.820 177.024 176.300 -0.160 0.000 1.169 113 D CA -0.165 53.755 54.000 -0.134 0.000 0.906 113 D CB 0.499 41.238 40.800 -0.101 0.000 1.187 113 D HN 0.167 nan 8.370 nan 0.000 0.435 114 I N 1.910 122.358 120.570 -0.203 0.000 2.291 114 I HA 0.230 4.400 4.170 0.001 0.000 0.290 114 I C -0.065 175.878 176.117 -0.291 0.000 1.050 114 I CA -0.082 61.053 61.300 -0.275 0.000 1.245 114 I CB 0.224 38.063 38.000 -0.268 0.000 1.405 114 I HN 0.002 nan 8.210 nan 0.000 0.478 115 I N 6.258 126.642 120.570 -0.311 0.000 2.410 115 I HA 0.349 4.520 4.170 0.001 0.000 0.286 115 I C -0.775 175.199 176.117 -0.239 0.000 1.009 115 I CA -0.514 60.664 61.300 -0.203 0.000 1.111 115 I CB 1.356 39.297 38.000 -0.098 0.000 1.262 115 I HN 0.267 nan 8.210 nan 0.000 0.443 116 F N 6.089 126.047 119.950 0.013 0.000 2.410 116 F HA 0.476 5.003 4.527 0.001 0.000 0.349 116 F C 0.397 176.183 175.800 -0.023 0.000 1.117 116 F CA -0.456 57.549 58.000 0.009 0.000 1.104 116 F CB 1.044 40.071 39.000 0.045 0.000 1.122 116 F HN 0.219 nan 8.300 nan 0.000 0.483 117 K N 4.637 125.136 120.400 0.165 0.000 2.318 117 K HA 0.466 4.786 4.320 0.001 0.000 0.249 117 K C -2.837 173.761 176.600 -0.003 0.000 0.942 117 K CA -2.081 54.239 56.287 0.056 0.000 0.808 117 K CB 2.152 34.667 32.500 0.025 0.000 1.189 117 K HN 0.205 nan 8.250 nan 0.000 0.428 118 P HA 0.145 nan 4.420 nan 0.000 0.274 118 P C 0.964 178.161 177.300 -0.173 0.000 1.231 118 P CA -0.308 62.703 63.100 -0.149 0.000 0.790 118 P CB 0.837 32.445 31.700 -0.154 0.000 0.951 119 L N 1.746 122.788 121.223 -0.302 0.000 2.081 119 L HA -0.258 4.083 4.340 0.001 0.000 0.212 119 L C 2.564 179.284 176.870 -0.250 0.000 1.080 119 L CA 2.141 56.735 54.840 -0.410 0.000 0.754 119 L CB -0.752 40.703 42.059 -1.008 0.000 0.893 119 L HN 0.521 nan 8.230 nan 0.000 0.433 120 K N -0.156 120.123 120.400 -0.201 0.000 2.211 120 K HA -0.210 4.110 4.320 0.001 0.000 0.204 120 K C 1.517 178.103 176.600 -0.024 0.000 1.047 120 K CA 1.670 57.937 56.287 -0.032 0.000 0.935 120 K CB -0.242 32.232 32.500 -0.043 0.000 0.728 120 K HN 0.421 nan 8.250 nan 0.000 0.452 121 E N 0.407 120.578 120.200 -0.049 0.000 2.318 121 E HA -0.016 4.335 4.350 0.001 0.000 0.193 121 E C 1.689 178.288 176.600 -0.002 0.000 0.998 121 E CA 0.189 56.570 56.400 -0.032 0.000 0.859 121 E CB 0.106 29.788 29.700 -0.031 0.000 0.812 121 E HN 0.139 nan 8.360 nan 0.000 0.492 122 L N 0.595 121.822 121.223 0.006 0.000 2.217 122 L HA -0.071 4.270 4.340 0.001 0.000 0.211 122 L C 0.783 177.717 176.870 0.106 0.000 1.107 122 L CA 1.488 56.357 54.840 0.048 0.000 0.783 122 L CB 0.144 42.226 42.059 0.039 0.000 0.919 122 L HN -0.033 nan 8.230 nan 0.000 0.442 123 Q N -0.174 119.707 119.800 0.135 0.000 2.932 123 Q HA 0.213 4.554 4.340 0.001 0.000 0.248 123 Q C -1.753 174.326 176.000 0.131 0.000 0.982 123 Q CA -1.318 54.611 55.803 0.210 0.000 0.730 123 Q CB 1.489 30.449 28.738 0.371 0.000 1.249 123 Q HN 0.060 nan 8.270 nan 0.000 0.476 124 P HA -0.117 nan 4.420 nan 0.000 0.234 124 P C -0.151 176.873 177.300 -0.459 0.000 1.167 124 P CA 1.032 63.964 63.100 -0.279 0.000 0.763 124 P CB 0.173 31.591 31.700 -0.469 0.000 0.835 125 Y N -1.788 118.593 120.300 0.135 0.000 2.699 125 Y HA 0.277 4.827 4.550 0.001 0.000 0.282 125 Y C 0.801 176.779 175.900 0.130 0.000 1.058 125 Y CA -1.206 56.960 58.100 0.111 0.000 1.194 125 Y CB -1.080 37.432 38.460 0.087 0.000 1.193 125 Y HN -0.042 nan 8.280 nan 0.000 0.562 126 H N 1.004 120.139 119.070 0.110 0.000 2.972 126 H HA -0.114 4.442 4.556 0.001 0.000 0.343 126 H C 1.308 176.621 175.328 -0.024 0.000 1.054 126 H CA 0.202 56.246 56.048 -0.007 0.000 1.412 126 H CB 0.591 30.220 29.762 -0.223 0.000 1.385 126 H HN 0.560 nan 8.280 nan 0.000 0.600 127 W N 3.341 124.338 121.300 -0.505 0.000 2.392 127 W HA -0.182 4.479 4.660 0.001 0.000 0.279 127 W C 1.159 177.596 176.519 -0.137 0.000 1.225 127 W CA 1.223 58.403 57.345 -0.276 0.000 1.233 127 W CB -1.467 27.838 29.460 -0.259 0.000 1.122 127 W HN 0.638 nan 8.180 nan 0.000 0.561 128 T N -0.750 113.231 114.554 -0.955 0.000 2.897 128 T HA -0.273 4.078 4.350 0.001 0.000 0.271 128 T C 1.545 176.198 174.700 -0.078 0.000 1.084 128 T CA 1.688 63.437 62.100 -0.585 0.000 1.123 128 T CB -0.620 67.932 68.868 -0.526 0.000 0.865 128 T HN 0.453 nan 8.240 nan 0.000 0.496 129 E N 1.691 121.890 120.200 -0.002 0.000 2.160 129 E HA -0.140 4.210 4.350 0.001 0.000 0.195 129 E C 2.325 178.929 176.600 0.008 0.000 0.991 129 E CA 1.014 57.462 56.400 0.080 0.000 0.810 129 E CB -0.517 29.223 29.700 0.068 0.000 0.742 129 E HN 0.682 nan 8.360 nan 0.000 0.466 130 A N -0.062 122.696 122.820 -0.104 0.000 2.125 130 A HA -0.136 4.184 4.320 0.001 0.000 0.219 130 A C 0.550 177.808 177.584 -0.543 0.000 1.156 130 A CA 0.958 52.785 52.037 -0.348 0.000 0.671 130 A CB -0.283 18.411 19.000 -0.510 0.000 0.794 130 A HN 0.420 nan 8.150 nan 0.000 0.459 131 Y N -1.755 118.583 120.300 0.062 0.000 2.672 131 Y HA 0.189 4.739 4.550 0.001 0.000 0.272 131 Y C 1.356 177.239 175.900 -0.028 0.000 1.055 131 Y CA -0.858 57.254 58.100 0.019 0.000 1.151 131 Y CB -0.713 37.755 38.460 0.014 0.000 1.190 131 Y HN 0.505 nan 8.280 nan 0.000 0.574 132 H N 0.847 119.928 119.070 0.018 0.000 2.289 132 H HA -0.168 4.389 4.556 0.001 0.000 0.296 132 H C 0.710 176.036 175.328 -0.004 0.000 1.091 132 H CA 2.532 58.586 56.048 0.009 0.000 1.274 132 H CB 0.314 30.089 29.762 0.022 0.000 1.364 132 H HN 0.348 nan 8.280 nan 0.000 0.490 133 D N 0.424 120.834 120.400 0.017 0.000 2.104 133 D HA -0.137 4.504 4.640 0.001 0.000 0.194 133 D C 2.265 178.498 176.300 -0.111 0.000 0.994 133 D CA 1.363 55.336 54.000 -0.045 0.000 0.830 133 D CB -0.371 40.457 40.800 0.047 0.000 0.959 133 D HN 0.539 nan 8.370 nan 0.000 0.452 134 E N 0.021 120.177 120.200 -0.074 0.000 2.070 134 E HA -0.158 4.193 4.350 0.001 0.000 0.197 134 E C 2.118 178.557 176.600 -0.269 0.000 1.004 134 E CA 1.041 57.369 56.400 -0.120 0.000 0.805 134 E CB -0.117 29.546 29.700 -0.062 0.000 0.744 134 E HN 0.196 nan 8.360 nan 0.000 0.451 135 M N 0.379 119.740 119.600 -0.398 0.000 2.132 135 M HA -0.089 4.392 4.480 0.001 0.000 0.263 135 M C 2.574 178.416 176.300 -0.764 0.000 1.065 135 M CA 1.101 55.896 55.300 -0.841 0.000 1.122 135 M CB -1.028 30.892 32.600 -1.132 0.000 1.365 135 M HN 0.232 nan 8.290 nan 0.000 0.411 136 V N -1.233 118.445 119.914 -0.394 0.000 2.343 136 V HA -0.237 3.884 4.120 0.001 0.000 0.247 136 V C 2.361 178.414 176.094 -0.068 0.000 1.051 136 V CA 2.108 64.349 62.300 -0.098 0.000 1.036 136 V CB -1.152 30.559 31.823 -0.187 0.000 0.654 136 V HN 0.388 nan 8.190 nan 0.000 0.451 137 K N 0.558 120.880 120.400 -0.129 0.000 2.009 137 K HA -0.294 4.027 4.320 0.001 0.000 0.210 137 K C 2.321 178.863 176.600 -0.097 0.000 1.049 137 K CA 2.256 58.492 56.287 -0.085 0.000 0.929 137 K CB -0.329 32.120 32.500 -0.085 0.000 0.714 137 K HN 0.578 nan 8.250 nan 0.000 0.440 138 E N -0.039 120.039 120.200 -0.203 0.000 2.085 138 E HA -0.196 4.155 4.350 0.001 0.000 0.194 138 E C 1.619 178.136 176.600 -0.139 0.000 0.994 138 E CA 1.616 57.880 56.400 -0.226 0.000 0.801 138 E CB -0.265 29.205 29.700 -0.383 0.000 0.743 138 E HN 0.436 nan 8.360 nan 0.000 0.453 139 W N 0.725 121.961 121.300 -0.107 0.000 2.425 139 W HA 0.013 4.673 4.660 0.001 0.000 0.277 139 W C 2.324 178.799 176.519 -0.072 0.000 1.231 139 W CA 1.445 58.722 57.345 -0.113 0.000 1.248 139 W CB -1.113 28.293 29.460 -0.089 0.000 1.117 139 W HN 0.265 nan 8.180 nan 0.000 0.568 140 S N -1.601 114.191 115.700 0.153 0.000 2.555 140 S HA -0.062 4.409 4.470 0.001 0.000 0.230 140 S C 1.361 175.999 174.600 0.064 0.000 0.978 140 S CA 1.134 59.389 58.200 0.091 0.000 0.934 140 S CB -0.586 62.650 63.200 0.060 0.000 0.766 140 S HN 0.023 nan 8.310 nan 0.000 0.533 141 T N 2.198 116.785 114.554 0.055 0.000 3.148 141 T HA 0.187 4.537 4.350 0.001 0.000 0.253 141 T C 0.878 175.621 174.700 0.071 0.000 1.134 141 T CA 0.066 62.195 62.100 0.047 0.000 1.051 141 T CB 0.025 68.907 68.868 0.023 0.000 0.959 141 T HN 0.346 nan 8.240 nan 0.000 0.525 142 R N 0.000 120.553 120.500 0.088 0.000 2.786 142 R HA 0.000 4.341 4.340 0.001 0.000 0.208 142 R CA 0.000 56.178 56.100 0.130 0.000 0.921 142 R CB 0.000 30.394 30.300 0.156 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535