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 3n3a_1_C DATA FIRST_RESID 3 DATA SEQUENCE QLVYFSSSSE NTQRFIERLG LPAVRIPLNE RERIQVDEPY ILIVPSYGGG DATA SEQUENCE GTAGAVPRQV IRFLNDEHNR ALLRGVIASG NRNFGEAYGR AGDVIARKCG DATA SEQUENCE VPWLYRFELM GTQSDIENVR KGVTEFWQRQ P 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.164 176.000 0.274 0.000 1.003 3 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 3 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 4 L N 0.592 121.959 121.223 0.240 0.000 2.431 4 L HA 0.747 5.089 4.340 0.004 0.000 0.266 4 L C -0.759 176.246 176.870 0.225 0.000 0.978 4 L CA -0.941 54.074 54.840 0.293 0.000 0.822 4 L CB 2.373 44.578 42.059 0.244 0.000 1.310 4 L HN 0.303 nan 8.230 nan 0.000 0.409 5 V N 2.319 122.358 119.914 0.209 0.000 2.628 5 V HA 0.576 4.698 4.120 0.004 0.000 0.306 5 V C -1.069 175.130 176.094 0.174 0.000 1.045 5 V CA -0.662 61.643 62.300 0.008 0.000 0.905 5 V CB 1.723 33.305 31.823 -0.402 0.000 0.997 5 V HN 0.685 nan 8.190 nan 0.000 0.436 6 Y N 2.726 122.999 120.300 -0.044 0.000 2.615 6 Y HA 0.834 5.387 4.550 0.005 0.000 0.341 6 Y C -1.648 174.284 175.900 0.053 0.000 1.089 6 Y CA -1.615 56.515 58.100 0.049 0.000 1.049 6 Y CB 1.812 40.343 38.460 0.117 0.000 1.296 6 Y HN 0.515 nan 8.280 nan 0.000 0.470 7 F N 1.526 121.485 119.950 0.015 0.000 2.532 7 F HA 0.765 5.294 4.527 0.003 0.000 0.321 7 F C -0.857 175.035 175.800 0.154 0.000 1.089 7 F CA -0.535 57.426 58.000 -0.065 0.000 0.926 7 F CB 2.165 41.130 39.000 -0.059 0.000 1.168 7 F HN 0.674 nan 8.300 nan 0.000 0.459 8 S N 3.250 118.472 115.700 -0.796 0.000 2.575 8 S HA 0.524 4.996 4.470 0.004 0.000 0.278 8 S C -0.668 173.425 174.600 -0.845 0.000 1.139 8 S CA -0.421 57.519 58.200 -0.433 0.000 0.954 8 S CB 0.956 64.152 63.200 -0.006 0.000 1.054 8 S HN 1.007 nan 8.310 nan 0.000 0.483 9 S N 3.022 118.497 115.700 -0.375 0.000 2.625 9 S HA 0.210 4.682 4.470 0.004 0.000 0.258 9 S C 1.668 176.189 174.600 -0.131 0.000 1.256 9 S CA 0.359 58.425 58.200 -0.223 0.000 0.983 9 S CB 0.094 63.281 63.200 -0.023 0.000 1.032 9 S HN 1.263 nan 8.310 nan 0.000 0.572 10 S N 0.380 116.041 115.700 -0.064 0.000 2.469 10 S HA -0.124 4.348 4.470 0.004 0.000 0.238 10 S C 1.819 176.425 174.600 0.009 0.000 0.998 10 S CA 1.069 59.251 58.200 -0.029 0.000 0.957 10 S CB -1.302 61.889 63.200 -0.013 0.000 0.764 10 S HN 0.988 nan 8.310 nan 0.000 0.514 11 S N 1.096 116.822 115.700 0.044 0.000 2.489 11 S HA 0.066 4.538 4.470 0.004 0.000 0.228 11 S C 0.636 175.277 174.600 0.068 0.000 0.995 11 S CA 0.592 58.834 58.200 0.070 0.000 0.934 11 S CB -0.716 62.553 63.200 0.115 0.000 0.771 11 S HN 0.633 nan 8.310 nan 0.000 0.522 12 E N 0.474 120.707 120.200 0.056 0.000 2.791 12 E HA -0.206 4.146 4.350 0.004 0.000 0.271 12 E C 0.423 177.082 176.600 0.099 0.000 1.044 12 E CA 0.591 57.029 56.400 0.062 0.000 0.814 12 E CB -1.801 27.926 29.700 0.045 0.000 1.400 12 E HN 0.610 nan 8.360 nan 0.000 0.423 13 N N -0.364 118.408 118.700 0.120 0.000 2.142 13 N HA -0.105 4.637 4.740 0.004 0.000 0.186 13 N C 1.573 177.209 175.510 0.210 0.000 1.023 13 N CA 1.888 55.027 53.050 0.149 0.000 0.852 13 N CB -0.053 38.513 38.487 0.131 0.000 0.998 13 N HN 0.215 nan 8.380 nan 0.000 0.424 14 T N 1.011 115.692 114.554 0.210 0.000 2.857 14 T HA -0.126 4.226 4.350 0.004 0.000 0.266 14 T C 1.958 176.789 174.700 0.218 0.000 1.048 14 T CA 0.907 63.179 62.100 0.287 0.000 1.139 14 T CB -0.115 68.924 68.868 0.285 0.000 0.874 14 T HN 0.223 nan 8.240 nan 0.000 0.455 15 Q N 1.387 121.293 119.800 0.176 0.000 2.061 15 Q HA -0.132 4.210 4.340 0.004 0.000 0.204 15 Q C 2.384 178.405 176.000 0.036 0.000 0.984 15 Q CA 1.513 57.381 55.803 0.107 0.000 0.846 15 Q CB -0.109 28.718 28.738 0.148 0.000 0.902 15 Q HN 0.165 nan 8.270 nan 0.000 0.421 16 R N -0.438 120.116 120.500 0.091 0.000 2.105 16 R HA -0.137 4.205 4.340 0.004 0.000 0.239 16 R C 2.208 178.552 176.300 0.073 0.000 1.135 16 R CA 1.365 57.509 56.100 0.073 0.000 0.967 16 R CB -1.044 29.314 30.300 0.097 0.000 0.861 16 R HN 0.408 nan 8.270 nan 0.000 0.442 17 F N 1.412 121.358 119.950 -0.007 0.000 2.069 17 F HA -0.213 4.315 4.527 0.001 0.000 0.298 17 F C 2.109 177.819 175.800 -0.150 0.000 1.113 17 F CA 1.300 59.261 58.000 -0.066 0.000 1.214 17 F CB -0.401 38.600 39.000 0.002 0.000 0.978 17 F HN -0.167 nan 8.300 nan 0.000 0.474 18 I N 0.951 121.394 120.570 -0.212 0.000 2.208 18 I HA -0.294 3.878 4.170 0.004 0.000 0.245 18 I C 2.349 178.268 176.117 -0.331 0.000 1.097 18 I CA 1.633 62.684 61.300 -0.415 0.000 1.363 18 I CB -0.784 36.789 38.000 -0.711 0.000 1.051 18 I HN 0.236 nan 8.210 nan 0.000 0.413 19 E N -0.028 120.043 120.200 -0.216 0.000 2.049 19 E HA -0.266 4.086 4.350 0.004 0.000 0.198 19 E C 2.372 178.868 176.600 -0.172 0.000 1.007 19 E CA 1.441 57.754 56.400 -0.145 0.000 0.809 19 E CB -0.124 29.529 29.700 -0.078 0.000 0.749 19 E HN 0.440 nan 8.360 nan 0.000 0.450 20 R N 0.277 120.649 120.500 -0.212 0.000 2.153 20 R HA 0.018 4.360 4.340 0.004 0.000 0.218 20 R C 2.472 178.593 176.300 -0.298 0.000 1.072 20 R CA 0.332 56.305 56.100 -0.212 0.000 0.990 20 R CB -0.165 30.031 30.300 -0.173 0.000 0.889 20 R HN 0.182 nan 8.270 nan 0.000 0.452 21 L N -0.038 120.897 121.223 -0.479 0.000 2.042 21 L HA -0.161 4.181 4.340 0.004 0.000 0.210 21 L C 1.294 178.003 176.870 -0.269 0.000 1.076 21 L CA 1.980 56.525 54.840 -0.493 0.000 0.749 21 L CB -0.458 41.198 42.059 -0.672 0.000 0.893 21 L HN 0.613 nan 8.230 nan 0.000 0.432 22 G N -0.717 107.955 108.800 -0.214 0.000 2.176 22 G HA2 -0.272 3.690 3.960 0.004 0.000 0.253 22 G HA3 -0.272 3.690 3.960 0.004 0.000 0.253 22 G C 0.158 175.001 174.900 -0.095 0.000 0.979 22 G CA 0.242 45.264 45.100 -0.131 0.000 0.641 22 G HN 0.298 nan 8.290 nan 0.000 0.530 23 L N 1.079 122.240 121.223 -0.103 0.000 2.343 23 L HA 0.510 4.852 4.340 0.004 0.000 0.275 23 L C -1.637 175.215 176.870 -0.030 0.000 1.056 23 L CA -2.220 52.590 54.840 -0.050 0.000 0.804 23 L CB 0.915 42.958 42.059 -0.027 0.000 1.203 23 L HN -0.124 nan 8.230 nan 0.000 0.440 24 P HA 0.232 nan 4.420 nan 0.000 0.264 24 P C -1.093 176.238 177.300 0.052 0.000 1.193 24 P CA 0.036 63.146 63.100 0.017 0.000 0.763 24 P CB 0.775 32.482 31.700 0.010 0.000 0.810 25 A N 2.431 125.302 122.820 0.085 0.000 2.594 25 A HA 0.606 4.929 4.320 0.004 0.000 0.295 25 A C -1.404 176.297 177.584 0.195 0.000 1.071 25 A CA -0.652 51.487 52.037 0.169 0.000 0.685 25 A CB 1.647 20.767 19.000 0.202 0.000 1.285 25 A HN 0.415 nan 8.150 nan 0.000 0.405 26 V N 1.594 121.598 119.914 0.149 0.000 2.513 26 V HA 0.691 4.813 4.120 0.004 0.000 0.299 26 V C 0.023 175.989 176.094 -0.212 0.000 1.035 26 V CA -0.782 61.521 62.300 0.005 0.000 0.889 26 V CB 1.531 33.329 31.823 -0.041 0.000 0.988 26 V HN 0.930 nan 8.190 nan 0.000 0.440 27 R N 5.800 126.071 120.500 -0.380 0.000 2.229 27 R HA 0.500 4.842 4.340 0.004 0.000 0.328 27 R C -0.478 175.552 176.300 -0.450 0.000 1.009 27 R CA -0.637 54.996 56.100 -0.778 0.000 0.864 27 R CB 0.792 30.675 30.300 -0.695 0.000 1.085 27 R HN 0.782 nan 8.270 nan 0.000 0.453 28 I N 7.688 127.990 120.570 -0.447 0.000 2.752 28 I HA 0.004 4.176 4.170 0.004 0.000 0.286 28 I C -1.771 174.295 176.117 -0.085 0.000 1.180 28 I CA -1.373 59.781 61.300 -0.244 0.000 1.404 28 I CB 0.500 38.373 38.000 -0.212 0.000 1.389 28 I HN 0.410 nan 8.210 nan 0.000 0.549 29 P HA -0.067 nan 4.420 nan 0.000 0.264 29 P C 0.803 178.136 177.300 0.055 0.000 1.183 29 P CA 0.128 63.213 63.100 -0.024 0.000 0.763 29 P CB 0.666 32.365 31.700 -0.001 0.000 0.807 30 L N 2.511 123.728 121.223 -0.009 0.000 2.046 30 L HA -0.129 4.214 4.340 0.004 0.000 0.208 30 L C 1.040 177.958 176.870 0.079 0.000 1.077 30 L CA 1.122 55.982 54.840 0.033 0.000 0.747 30 L CB -0.275 41.742 42.059 -0.069 0.000 0.896 30 L HN 0.438 nan 8.230 nan 0.000 0.432 31 N N 1.179 119.899 118.700 0.033 0.000 2.427 31 N HA -0.107 4.635 4.740 0.004 0.000 0.269 31 N C 0.777 176.308 175.510 0.034 0.000 1.235 31 N CA 0.566 53.632 53.050 0.025 0.000 0.934 31 N CB 0.872 39.365 38.487 0.009 0.000 1.121 31 N HN 0.221 nan 8.380 nan 0.000 0.480 32 E N 2.814 123.031 120.200 0.028 0.000 2.209 32 E HA -0.163 4.190 4.350 0.004 0.000 0.196 32 E C 1.185 177.792 176.600 0.013 0.000 0.993 32 E CA 0.948 57.359 56.400 0.017 0.000 0.819 32 E CB 0.217 29.917 29.700 0.000 0.000 0.745 32 E HN 0.590 nan 8.360 nan 0.000 0.477 33 R N 0.780 121.286 120.500 0.010 0.000 2.153 33 R HA 0.024 4.366 4.340 0.004 0.000 0.218 33 R C 0.358 176.665 176.300 0.011 0.000 1.072 33 R CA 0.446 56.551 56.100 0.007 0.000 0.990 33 R CB 0.082 30.384 30.300 0.004 0.000 0.889 33 R HN 0.196 nan 8.270 nan 0.000 0.452 34 E N 1.919 122.129 120.200 0.015 0.000 2.289 34 E HA 0.087 4.440 4.350 0.004 0.000 0.278 34 E C -0.358 176.261 176.600 0.031 0.000 1.032 34 E CA -0.112 56.298 56.400 0.017 0.000 0.854 34 E CB 0.861 30.568 29.700 0.012 0.000 1.046 34 E HN 0.185 nan 8.360 nan 0.000 0.409 35 R N 2.379 122.900 120.500 0.035 0.000 2.807 35 R HA 0.686 5.028 4.340 0.004 0.000 0.276 35 R C -0.983 175.358 176.300 0.068 0.000 0.979 35 R CA -0.972 55.167 56.100 0.065 0.000 0.928 35 R CB 1.280 31.615 30.300 0.058 0.000 1.191 35 R HN 0.336 nan 8.270 nan 0.000 0.471 36 I N 0.497 121.146 120.570 0.131 0.000 2.740 36 I HA 0.268 4.441 4.170 0.004 0.000 0.303 36 I C -0.814 175.401 176.117 0.165 0.000 1.044 36 I CA -0.725 60.650 61.300 0.126 0.000 1.064 36 I CB 2.454 40.514 38.000 0.100 0.000 1.249 36 I HN 0.576 nan 8.210 nan 0.000 0.433 37 Q N 3.780 123.639 119.800 0.098 0.000 2.353 37 Q HA 0.637 4.979 4.340 0.004 0.000 0.268 37 Q C -1.556 174.520 176.000 0.126 0.000 1.045 37 Q CA -0.834 55.014 55.803 0.076 0.000 0.811 37 Q CB 2.723 31.427 28.738 -0.057 0.000 1.305 37 Q HN 0.419 nan 8.270 nan 0.000 0.447 38 V N 1.967 121.994 119.914 0.188 0.000 2.732 38 V HA 0.170 4.292 4.120 0.004 0.000 0.310 38 V C -0.064 176.169 176.094 0.231 0.000 1.053 38 V CA -0.247 62.161 62.300 0.179 0.000 0.957 38 V CB 1.873 33.782 31.823 0.144 0.000 1.018 38 V HN 0.842 nan 8.190 nan 0.000 0.452 39 D N 1.158 121.663 120.400 0.175 0.000 2.392 39 D HA 0.095 4.737 4.640 0.004 0.000 0.206 39 D C 0.527 176.905 176.300 0.131 0.000 1.046 39 D CA 0.323 54.422 54.000 0.165 0.000 0.865 39 D CB 0.895 41.759 40.800 0.106 0.000 0.969 39 D HN 0.750 nan 8.370 nan 0.000 0.509 40 E N 0.793 121.083 120.200 0.150 0.000 2.433 40 E HA 0.424 4.776 4.350 0.004 0.000 0.273 40 E C -3.100 173.632 176.600 0.219 0.000 0.950 40 E CA -2.265 54.207 56.400 0.120 0.000 0.796 40 E CB 1.087 30.812 29.700 0.042 0.000 1.330 40 E HN -0.320 nan 8.360 nan 0.000 0.455 41 P HA 0.110 nan 4.420 nan 0.000 0.266 41 P C -1.150 176.375 177.300 0.375 0.000 1.195 41 P CA 0.555 63.797 63.100 0.237 0.000 0.768 41 P CB -0.204 31.648 31.700 0.253 0.000 0.838 42 Y N 0.166 120.747 120.300 0.469 0.000 2.597 42 Y HA 0.695 5.247 4.550 0.003 0.000 0.340 42 Y C -1.287 174.895 175.900 0.469 0.000 1.097 42 Y CA -1.571 56.820 58.100 0.485 0.000 1.037 42 Y CB 0.752 39.394 38.460 0.303 0.000 1.305 42 Y HN 0.096 nan 8.280 nan 0.000 0.463 43 I N 3.136 124.043 120.570 0.562 0.000 2.392 43 I HA 0.335 4.507 4.170 0.004 0.000 0.295 43 I C -0.927 175.460 176.117 0.450 0.000 0.985 43 I CA -0.925 60.536 61.300 0.268 0.000 1.221 43 I CB 1.671 39.686 38.000 0.025 0.000 1.366 43 I HN 0.613 nan 8.210 nan 0.000 0.467 44 L N 8.105 129.557 121.223 0.381 0.000 2.289 44 L HA 0.547 4.890 4.340 0.004 0.000 0.285 44 L C -0.746 176.285 176.870 0.269 0.000 1.049 44 L CA 0.143 55.207 54.840 0.373 0.000 0.804 44 L CB 0.741 43.037 42.059 0.395 0.000 1.195 44 L HN 0.381 nan 8.230 nan 0.000 0.428 45 I N 5.984 126.728 120.570 0.291 0.000 2.382 45 I HA 0.495 4.667 4.170 0.004 0.000 0.286 45 I C -0.992 175.294 176.117 0.280 0.000 1.002 45 I CA -0.644 60.837 61.300 0.302 0.000 1.135 45 I CB 1.700 39.930 38.000 0.384 0.000 1.288 45 I HN 0.283 nan 8.210 nan 0.000 0.448 46 V N 8.022 128.050 119.914 0.189 0.000 2.760 46 V HA 0.457 4.579 4.120 0.004 0.000 0.309 46 V C -2.306 173.834 176.094 0.078 0.000 1.077 46 V CA -1.537 60.867 62.300 0.174 0.000 0.910 46 V CB 2.701 34.589 31.823 0.108 0.000 1.008 46 V HN 0.537 nan 8.190 nan 0.000 0.424 47 P HA 0.308 nan 4.420 nan 0.000 0.277 47 P C -0.620 176.656 177.300 -0.040 0.000 1.240 47 P CA -0.273 62.829 63.100 0.003 0.000 0.798 47 P CB 1.088 32.870 31.700 0.136 0.000 0.979 48 S N 1.403 116.952 115.700 -0.251 0.000 2.525 48 S HA 0.320 4.792 4.470 0.004 0.000 0.278 48 S C -0.339 173.980 174.600 -0.469 0.000 1.234 48 S CA -0.047 57.990 58.200 -0.272 0.000 1.058 48 S CB 0.139 63.163 63.200 -0.293 0.000 0.983 48 S HN 0.418 nan 8.310 nan 0.000 0.495 49 Y N 0.569 120.771 120.300 -0.163 0.000 2.721 49 Y HA 0.314 4.866 4.550 0.004 0.000 0.251 49 Y C 1.156 176.977 175.900 -0.131 0.000 1.136 49 Y CA -0.630 57.385 58.100 -0.142 0.000 1.142 49 Y CB 0.440 38.854 38.460 -0.076 0.000 1.212 49 Y HN 0.814 nan 8.280 nan 0.000 0.565 50 G N 0.563 109.318 108.800 -0.075 0.000 2.372 50 G HA2 0.461 4.423 3.960 0.004 0.000 0.286 50 G HA3 0.461 4.423 3.960 0.004 0.000 0.286 50 G C 0.104 174.977 174.900 -0.045 0.000 1.153 50 G CA 0.138 45.209 45.100 -0.047 0.000 0.985 50 G HN 0.372 nan 8.290 nan 0.000 0.429 51 G N 0.479 109.295 108.800 0.028 0.000 2.608 51 G HA2 0.558 4.520 3.960 0.004 0.000 0.285 51 G HA3 0.558 4.520 3.960 0.004 0.000 0.285 51 G C 0.219 175.158 174.900 0.065 0.000 1.407 51 G CA 0.362 45.489 45.100 0.044 0.000 1.276 51 G HN 0.960 nan 8.290 nan 0.000 0.587 52 G N 0.801 109.647 108.800 0.076 0.000 2.754 52 G HA2 0.402 4.364 3.960 0.004 0.000 0.205 52 G HA3 0.402 4.364 3.960 0.004 0.000 0.205 52 G C 1.098 176.018 174.900 0.034 0.000 1.213 52 G CA 0.938 46.079 45.100 0.068 0.000 0.616 52 G HN 1.262 nan 8.290 nan 0.000 0.900 53 G N -0.481 108.326 108.800 0.013 0.000 3.277 53 G HA2 0.371 4.333 3.960 0.004 0.000 0.243 53 G HA3 0.371 4.333 3.960 0.004 0.000 0.243 53 G C 0.692 175.576 174.900 -0.026 0.000 1.107 53 G CA 1.474 46.564 45.100 -0.017 0.000 0.771 53 G HN 0.551 nan 8.290 nan 0.000 0.544 54 T N -2.392 112.153 114.554 -0.015 0.000 3.231 54 T HA 0.396 4.748 4.350 0.004 0.000 0.269 54 T C 1.744 176.437 174.700 -0.012 0.000 0.849 54 T CA 1.641 63.727 62.100 -0.023 0.000 0.837 54 T CB -0.362 68.480 68.868 -0.043 0.000 1.254 54 T HN 1.192 nan 8.240 nan 0.000 0.640 55 A N -0.071 122.750 122.820 0.002 0.000 4.414 55 A HA -0.064 4.258 4.320 0.004 0.000 0.259 55 A C 1.208 178.789 177.584 -0.005 0.000 0.774 55 A CA 1.979 54.018 52.037 0.004 0.000 1.184 55 A CB -2.404 16.596 19.000 0.000 0.000 1.070 55 A HN 1.348 nan 8.150 nan 0.000 0.747 56 G N -2.861 105.930 108.800 -0.014 0.000 2.451 56 G HA2 0.670 4.633 3.960 0.004 0.000 0.303 56 G HA3 0.670 4.633 3.960 0.004 0.000 0.303 56 G C 1.026 175.909 174.900 -0.029 0.000 1.166 56 G CA 0.524 45.607 45.100 -0.028 0.000 0.884 56 G HN 1.498 nan 8.290 nan 0.000 0.514 57 A N 0.294 123.083 122.820 -0.053 0.000 1.969 57 A HA 0.191 4.514 4.320 0.004 0.000 0.218 57 A C 1.093 178.642 177.584 -0.058 0.000 1.169 57 A CA 0.940 52.933 52.037 -0.074 0.000 0.635 57 A CB -0.241 18.690 19.000 -0.115 0.000 0.810 57 A HN 0.547 nan 8.150 nan 0.000 0.445 58 V N 1.439 121.312 119.914 -0.068 0.000 2.439 58 V HA 0.288 4.411 4.120 0.004 0.000 0.282 58 V C -2.453 173.577 176.094 -0.107 0.000 1.039 58 V CA -1.855 60.395 62.300 -0.082 0.000 0.913 58 V CB 1.120 32.889 31.823 -0.091 0.000 0.983 58 V HN 0.161 nan 8.190 nan 0.000 0.460 59 P HA 0.192 nan 4.420 nan 0.000 0.266 59 P C 0.838 177.938 177.300 -0.333 0.000 1.195 59 P CA -0.063 62.835 63.100 -0.336 0.000 0.768 59 P CB 0.572 31.828 31.700 -0.740 0.000 0.838 60 R N 1.870 122.216 120.500 -0.257 0.000 2.103 60 R HA -0.246 4.096 4.340 0.004 0.000 0.242 60 R C 1.878 178.068 176.300 -0.183 0.000 1.142 60 R CA 1.922 57.918 56.100 -0.173 0.000 0.960 60 R CB -0.301 29.928 30.300 -0.119 0.000 0.858 60 R HN 0.580 nan 8.270 nan 0.000 0.439 61 Q N -0.339 119.289 119.800 -0.288 0.000 2.135 61 Q HA -0.119 4.223 4.340 0.004 0.000 0.204 61 Q C 2.089 177.990 176.000 -0.164 0.000 0.981 61 Q CA 1.404 57.080 55.803 -0.212 0.000 0.856 61 Q CB -0.093 28.521 28.738 -0.206 0.000 0.902 61 Q HN 0.163 nan 8.270 nan 0.000 0.425 62 V N 0.069 119.804 119.914 -0.298 0.000 2.488 62 V HA -0.178 3.944 4.120 0.004 0.000 0.246 62 V C 1.977 178.089 176.094 0.028 0.000 1.046 62 V CA 1.239 63.474 62.300 -0.107 0.000 1.053 62 V CB -0.443 31.277 31.823 -0.171 0.000 0.679 62 V HN 0.323 nan 8.190 nan 0.000 0.458 63 I N -0.344 120.199 120.570 -0.045 0.000 2.163 63 I HA -0.224 3.948 4.170 0.004 0.000 0.243 63 I C 2.809 178.936 176.117 0.017 0.000 1.085 63 I CA 1.397 62.689 61.300 -0.015 0.000 1.347 63 I CB -0.447 37.525 38.000 -0.046 0.000 1.044 63 I HN 0.193 nan 8.210 nan 0.000 0.408 64 R N 0.241 120.749 120.500 0.013 0.000 2.105 64 R HA -0.187 4.155 4.340 0.004 0.000 0.239 64 R C 2.219 178.566 176.300 0.077 0.000 1.135 64 R CA 1.535 57.654 56.100 0.031 0.000 0.967 64 R CB -1.268 29.044 30.300 0.021 0.000 0.861 64 R HN 0.358 nan 8.270 nan 0.000 0.442 65 F N 1.188 121.121 119.950 -0.029 0.000 2.146 65 F HA -0.100 4.430 4.527 0.004 0.000 0.298 65 F C 2.068 177.885 175.800 0.028 0.000 1.096 65 F CA 1.276 59.273 58.000 -0.005 0.000 1.275 65 F CB -0.176 38.815 39.000 -0.015 0.000 1.008 65 F HN -0.118 nan 8.300 nan 0.000 0.480 66 L N 0.536 121.801 121.223 0.070 0.000 2.072 66 L HA -0.184 4.158 4.340 0.004 0.000 0.205 66 L C 1.552 178.391 176.870 -0.052 0.000 1.079 66 L CA 1.285 56.124 54.840 -0.002 0.000 0.752 66 L CB -0.835 41.288 42.059 0.107 0.000 0.906 66 L HN 0.284 nan 8.230 nan 0.000 0.436 67 N N -1.111 117.572 118.700 -0.029 0.000 2.485 67 N HA -0.104 4.639 4.740 0.004 0.000 0.199 67 N C 0.034 175.519 175.510 -0.041 0.000 1.236 67 N CA 0.162 53.195 53.050 -0.029 0.000 0.852 67 N CB -0.638 37.839 38.487 -0.017 0.000 1.018 67 N HN 0.144 nan 8.380 nan 0.000 0.457 68 D N 1.410 121.764 120.400 -0.076 0.000 2.380 68 D HA -0.004 4.639 4.640 0.004 0.000 0.230 68 D C 0.982 177.247 176.300 -0.059 0.000 1.154 68 D CA -0.403 53.555 54.000 -0.070 0.000 0.859 68 D CB 0.761 41.498 40.800 -0.105 0.000 1.045 68 D HN 0.466 nan 8.370 nan 0.000 0.495 69 E N 2.712 122.902 120.200 -0.017 0.000 2.267 69 E HA -0.314 4.038 4.350 0.004 0.000 0.197 69 E C 1.095 177.699 176.600 0.007 0.000 0.998 69 E CA 1.007 57.402 56.400 -0.008 0.000 0.830 69 E CB -0.295 29.405 29.700 -0.001 0.000 0.751 69 E HN 0.653 nan 8.360 nan 0.000 0.491 70 H N 1.425 120.460 119.070 -0.058 0.000 2.293 70 H HA -0.074 4.484 4.556 0.004 0.000 0.300 70 H C 1.640 176.941 175.328 -0.043 0.000 1.082 70 H CA 2.608 58.630 56.048 -0.042 0.000 1.308 70 H CB -0.055 29.680 29.762 -0.044 0.000 1.375 70 H HN 0.254 nan 8.280 nan 0.000 0.495 71 N N -0.238 118.463 118.700 0.003 0.000 2.084 71 N HA -0.146 4.596 4.740 0.004 0.000 0.190 71 N C 2.021 177.536 175.510 0.008 0.000 1.030 71 N CA 0.797 53.774 53.050 -0.122 0.000 0.849 71 N CB -0.092 37.916 38.487 -0.798 0.000 1.012 71 N HN 0.235 nan 8.380 nan 0.000 0.423 72 R N 1.091 121.560 120.500 -0.052 0.000 2.091 72 R HA -0.104 4.238 4.340 0.004 0.000 0.238 72 R C 1.959 178.255 176.300 -0.006 0.000 1.136 72 R CA 1.445 57.546 56.100 0.001 0.000 0.959 72 R CB -0.247 30.042 30.300 -0.018 0.000 0.856 72 R HN 0.231 nan 8.270 nan 0.000 0.437 73 A N 0.444 123.245 122.820 -0.033 0.000 2.070 73 A HA -0.069 4.254 4.320 0.004 0.000 0.220 73 A C 1.949 179.505 177.584 -0.047 0.000 1.159 73 A CA 0.926 52.934 52.037 -0.048 0.000 0.656 73 A CB -0.149 18.804 19.000 -0.078 0.000 0.800 73 A HN 0.343 nan 8.150 nan 0.000 0.453 74 L N -0.802 120.409 121.223 -0.021 0.000 2.607 74 L HA 0.215 4.558 4.340 0.004 0.000 0.228 74 L C 0.426 177.104 176.870 -0.320 0.000 1.123 74 L CA -0.483 54.351 54.840 -0.010 0.000 0.890 74 L CB -0.002 42.169 42.059 0.186 0.000 1.103 74 L HN 0.335 nan 8.230 nan 0.000 0.468 75 L N 0.352 121.337 121.223 -0.396 0.000 2.462 75 L HA -0.016 4.327 4.340 0.004 0.000 0.272 75 L C 1.044 177.755 176.870 -0.264 0.000 1.166 75 L CA 0.851 55.330 54.840 -0.601 0.000 0.880 75 L CB 0.550 42.507 42.059 -0.170 0.000 1.142 75 L HN 0.033 nan 8.230 nan 0.000 0.473 76 R N 2.379 122.749 120.500 -0.216 0.000 2.453 76 R HA 0.514 4.856 4.340 0.004 0.000 0.233 76 R C -0.058 176.272 176.300 0.049 0.000 0.895 76 R CA 0.367 56.485 56.100 0.030 0.000 1.028 76 R CB 0.903 31.330 30.300 0.212 0.000 1.255 76 R HN 0.874 nan 8.270 nan 0.000 0.571 77 G N -1.168 107.578 108.800 -0.091 0.000 2.466 77 G HA2 0.402 4.364 3.960 0.004 0.000 0.291 77 G HA3 0.402 4.364 3.960 0.004 0.000 0.291 77 G C -2.130 172.744 174.900 -0.043 0.000 1.460 77 G CA -0.338 44.686 45.100 -0.127 0.000 0.791 77 G HN -0.010 nan 8.290 nan 0.000 0.505 78 V N 0.478 120.409 119.914 0.029 0.000 2.709 78 V HA 0.808 4.930 4.120 0.004 0.000 0.308 78 V C -0.955 175.275 176.094 0.227 0.000 1.062 78 V CA -0.880 61.485 62.300 0.108 0.000 0.901 78 V CB 1.637 33.490 31.823 0.051 0.000 1.003 78 V HN 0.687 nan 8.190 nan 0.000 0.425 79 I N 5.484 126.196 120.570 0.237 0.000 2.465 79 I HA 0.810 4.982 4.170 0.004 0.000 0.291 79 I C 0.046 176.320 176.117 0.262 0.000 1.014 79 I CA -0.566 60.933 61.300 0.331 0.000 1.093 79 I CB 1.997 40.198 38.000 0.335 0.000 1.267 79 I HN 0.750 nan 8.210 nan 0.000 0.431 80 A N 4.276 127.263 122.820 0.279 0.000 2.374 80 A HA 0.867 5.190 4.320 0.004 0.000 0.317 80 A C -0.343 177.089 177.584 -0.252 0.000 1.094 80 A CA -0.465 51.592 52.037 0.033 0.000 0.765 80 A CB 1.613 20.614 19.000 0.002 0.000 1.268 80 A HN 0.715 nan 8.150 nan 0.000 0.438 81 S N 0.418 115.845 115.700 -0.456 0.000 2.726 81 S HA 0.992 5.464 4.470 0.004 0.000 0.308 81 S C 0.279 174.666 174.600 -0.355 0.000 1.115 81 S CA 0.038 57.769 58.200 -0.781 0.000 0.965 81 S CB 1.716 64.150 63.200 -1.276 0.000 1.145 81 S HN 2.474 nan 8.310 nan 0.000 0.532 82 G N 0.613 109.279 108.800 -0.223 0.000 2.564 82 G HA2 0.261 4.223 3.960 0.004 0.000 0.139 82 G HA3 0.261 4.223 3.960 0.004 0.000 0.139 82 G C -1.899 173.044 174.900 0.071 0.000 1.147 82 G CA -0.374 44.680 45.100 -0.076 0.000 1.031 82 G HN 0.922 nan 8.290 nan 0.000 0.482 83 N N -0.217 118.591 118.700 0.181 0.000 2.455 83 N HA 0.311 5.053 4.740 0.004 0.000 0.285 83 N C 0.928 176.299 175.510 -0.231 0.000 1.080 83 N CA -0.623 52.444 53.050 0.029 0.000 0.932 83 N CB 2.494 41.129 38.487 0.246 0.000 1.610 83 N HN 0.516 nan 8.380 nan 0.000 0.493 84 R N 1.394 121.426 120.500 -0.781 0.000 2.127 84 R HA -0.052 4.290 4.340 0.004 0.000 0.238 84 R C 0.596 176.736 176.300 -0.266 0.000 1.134 84 R CA 1.067 56.689 56.100 -0.797 0.000 0.975 84 R CB 0.013 29.959 30.300 -0.590 0.000 0.865 84 R HN 0.521 nan 8.270 nan 0.000 0.447 85 N N 0.171 118.740 118.700 -0.218 0.000 2.519 85 N HA -0.131 4.611 4.740 0.004 0.000 0.186 85 N C 0.809 176.156 175.510 -0.273 0.000 1.062 85 N CA 0.980 53.889 53.050 -0.234 0.000 0.910 85 N CB -0.173 38.137 38.487 -0.295 0.000 0.958 85 N HN 0.182 nan 8.380 nan 0.000 0.445 86 F N 0.165 120.073 119.950 -0.070 0.000 2.797 86 F HA 0.196 4.725 4.527 0.003 0.000 0.302 86 F C 1.990 177.802 175.800 0.021 0.000 1.130 86 F CA 0.258 58.250 58.000 -0.013 0.000 1.387 86 F CB -0.293 38.711 39.000 0.007 0.000 1.107 86 F HN 0.039 nan 8.300 nan 0.000 0.577 87 G N 0.745 109.626 108.800 0.134 0.000 2.561 87 G HA2 -0.372 3.590 3.960 0.004 0.000 0.289 87 G HA3 -0.372 3.590 3.960 0.004 0.000 0.289 87 G C 1.121 176.118 174.900 0.162 0.000 1.169 87 G CA 0.445 45.609 45.100 0.107 0.000 0.980 87 G HN 0.309 nan 8.290 nan 0.000 0.550 88 E N 0.904 121.178 120.200 0.122 0.000 2.204 88 E HA 0.072 4.425 4.350 0.004 0.000 0.195 88 E C 2.726 179.402 176.600 0.127 0.000 0.990 88 E CA 1.002 57.471 56.400 0.115 0.000 0.821 88 E CB -0.210 29.535 29.700 0.075 0.000 0.750 88 E HN 0.724 nan 8.360 nan 0.000 0.477 89 A N 0.888 123.793 122.820 0.142 0.000 2.235 89 A HA -0.096 4.226 4.320 0.004 0.000 0.208 89 A C 0.563 178.229 177.584 0.137 0.000 1.172 89 A CA -0.170 51.930 52.037 0.106 0.000 0.786 89 A CB -0.409 18.643 19.000 0.086 0.000 0.804 89 A HN 0.275 nan 8.150 nan 0.000 0.479 90 Y N 1.542 121.891 120.300 0.081 0.000 2.770 90 Y HA 0.310 4.862 4.550 0.002 0.000 0.342 90 Y C 1.262 177.214 175.900 0.086 0.000 1.221 90 Y CA 0.308 58.450 58.100 0.070 0.000 1.560 90 Y CB -0.679 37.829 38.460 0.080 0.000 1.213 90 Y HN 0.514 nan 8.280 nan 0.000 0.525 91 G N 5.771 114.516 108.800 -0.092 0.000 2.160 91 G HA2 -0.320 3.642 3.960 0.004 0.000 0.251 91 G HA3 -0.320 3.642 3.960 0.004 0.000 0.251 91 G C 1.437 176.210 174.900 -0.212 0.000 1.008 91 G CA 0.328 45.324 45.100 -0.174 0.000 0.724 91 G HN 0.620 nan 8.290 nan 0.000 0.514 92 R N 0.189 120.571 120.500 -0.197 0.000 2.133 92 R HA -0.161 4.181 4.340 0.004 0.000 0.247 92 R C 2.999 179.073 176.300 -0.378 0.000 1.151 92 R CA 2.218 58.160 56.100 -0.263 0.000 0.971 92 R CB -0.934 29.271 30.300 -0.159 0.000 0.866 92 R HN 0.943 nan 8.270 nan 0.000 0.447 93 A N 0.132 122.765 122.820 -0.311 0.000 1.948 93 A HA -0.136 4.186 4.320 0.004 0.000 0.220 93 A C 2.402 179.736 177.584 -0.417 0.000 1.177 93 A CA 2.023 53.892 52.037 -0.280 0.000 0.636 93 A CB -0.992 17.902 19.000 -0.177 0.000 0.815 93 A HN 0.472 nan 8.150 nan 0.000 0.449 94 G N -0.476 107.926 108.800 -0.664 0.000 2.402 94 G HA2 -0.264 3.699 3.960 0.004 0.000 0.216 94 G HA3 -0.264 3.699 3.960 0.004 0.000 0.216 94 G C 1.330 175.397 174.900 -1.388 0.000 1.162 94 G CA 1.371 45.803 45.100 -1.114 0.000 0.777 94 G HN 0.546 nan 8.290 nan 0.000 0.539 95 D N 0.019 119.478 120.400 -1.568 0.000 2.117 95 D HA -0.100 4.543 4.640 0.004 0.000 0.197 95 D C 2.654 178.692 176.300 -0.436 0.000 0.987 95 D CA 0.932 54.384 54.000 -0.912 0.000 0.829 95 D CB -0.212 40.205 40.800 -0.638 0.000 0.961 95 D HN 0.148 nan 8.370 nan 0.000 0.460 96 V N 0.512 120.201 119.914 -0.375 0.000 2.295 96 V HA -0.200 3.922 4.120 0.004 0.000 0.246 96 V C 2.622 178.611 176.094 -0.176 0.000 1.049 96 V CA 1.393 63.563 62.300 -0.217 0.000 1.024 96 V CB -0.409 31.307 31.823 -0.179 0.000 0.648 96 V HN 0.271 nan 8.190 nan 0.000 0.447 97 I N 0.353 120.802 120.570 -0.202 0.000 2.179 97 I HA -0.245 3.927 4.170 0.004 0.000 0.242 97 I C 2.669 178.726 176.117 -0.101 0.000 1.088 97 I CA 1.503 62.728 61.300 -0.124 0.000 1.357 97 I CB -0.589 37.350 38.000 -0.102 0.000 1.051 97 I HN 0.285 nan 8.210 nan 0.000 0.409 98 A N 0.791 123.522 122.820 -0.149 0.000 1.883 98 A HA -0.204 4.118 4.320 0.004 0.000 0.217 98 A C 2.374 179.936 177.584 -0.037 0.000 1.186 98 A CA 1.495 53.492 52.037 -0.067 0.000 0.624 98 A CB -0.450 18.527 19.000 -0.037 0.000 0.822 98 A HN 0.238 nan 8.150 nan 0.000 0.444 99 R N -0.236 120.229 120.500 -0.060 0.000 2.075 99 R HA -0.074 4.268 4.340 0.004 0.000 0.232 99 R C 2.169 178.451 176.300 -0.030 0.000 1.126 99 R CA 1.650 57.730 56.100 -0.034 0.000 0.963 99 R CB -0.723 29.551 30.300 -0.044 0.000 0.858 99 R HN 0.670 nan 8.270 nan 0.000 0.435 100 K N 0.053 120.428 120.400 -0.042 0.000 2.057 100 K HA -0.062 4.260 4.320 0.004 0.000 0.206 100 K C 1.587 178.177 176.600 -0.018 0.000 1.050 100 K CA 1.353 57.622 56.287 -0.030 0.000 0.935 100 K CB 0.115 32.593 32.500 -0.037 0.000 0.715 100 K HN 0.144 nan 8.250 nan 0.000 0.439 101 C N -0.046 119.244 119.300 -0.016 0.000 2.799 101 C HA 0.282 4.744 4.460 0.004 0.000 0.267 101 C C 1.045 176.035 174.990 -0.000 0.000 1.257 101 C CA 0.063 59.078 59.018 -0.005 0.000 1.702 101 C CB -0.388 27.355 27.740 0.005 0.000 1.934 101 C HN 0.757 nan 8.230 nan 0.000 0.594 102 G N 1.618 110.419 108.800 0.001 0.000 2.246 102 G HA2 -0.134 3.829 3.960 0.004 0.000 0.273 102 G HA3 -0.134 3.829 3.960 0.004 0.000 0.273 102 G C -0.096 174.816 174.900 0.020 0.000 1.055 102 G CA 0.595 45.701 45.100 0.010 0.000 0.851 102 G HN 1.063 nan 8.290 nan 0.000 0.500 103 V N -3.254 116.676 119.914 0.026 0.000 2.960 103 V HA 0.972 5.094 4.120 0.004 0.000 0.315 103 V C -2.043 174.093 176.094 0.069 0.000 1.087 103 V CA -2.608 59.718 62.300 0.043 0.000 0.982 103 V CB 2.210 34.050 31.823 0.028 0.000 1.039 103 V HN 0.149 nan 8.190 nan 0.000 0.437 104 P HA 0.128 nan 4.420 nan 0.000 0.275 104 P C -1.246 176.160 177.300 0.177 0.000 1.227 104 P CA 0.013 63.190 63.100 0.128 0.000 0.781 104 P CB 0.667 32.448 31.700 0.135 0.000 0.906 105 W N 4.967 126.256 121.300 -0.018 0.000 2.481 105 W HA 0.194 4.859 4.660 0.008 0.000 0.320 105 W C 0.177 176.685 176.519 -0.019 0.000 1.209 105 W CA -0.567 56.760 57.345 -0.030 0.000 1.400 105 W CB -0.311 29.123 29.460 -0.043 0.000 1.361 105 W HN 0.333 nan 8.180 nan 0.000 0.456 106 L N 5.518 126.846 121.223 0.174 0.000 2.202 106 L HA 0.087 4.429 4.340 0.004 0.000 0.205 106 L C -0.079 176.824 176.870 0.054 0.000 1.083 106 L CA 0.734 55.595 54.840 0.036 0.000 0.790 106 L CB -0.300 41.727 42.059 -0.053 0.000 0.942 106 L HN 0.309 nan 8.230 nan 0.000 0.452 107 Y N -1.048 119.169 120.300 -0.138 0.000 2.677 107 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 107 Y C -1.216 174.624 175.900 -0.100 0.000 1.196 107 Y CA -1.552 56.462 58.100 -0.142 0.000 1.059 107 Y CB 1.336 39.797 38.460 0.002 0.000 1.315 107 Y HN -0.213 nan 8.280 nan 0.000 0.455 108 R N 4.199 124.380 120.500 -0.532 0.000 2.510 108 R HA 0.534 4.876 4.340 0.004 0.000 0.287 108 R C -2.143 173.960 176.300 -0.328 0.000 1.084 108 R CA -0.416 55.442 56.100 -0.404 0.000 0.934 108 R CB 1.055 30.941 30.300 -0.690 0.000 1.201 108 R HN 0.590 nan 8.270 nan 0.000 0.431 109 F N 0.155 120.007 119.950 -0.164 0.000 2.675 109 F HA 0.618 5.147 4.527 0.004 0.000 0.324 109 F C -1.091 174.778 175.800 0.116 0.000 1.106 109 F CA -1.116 56.870 58.000 -0.022 0.000 0.970 109 F CB 1.462 40.449 39.000 -0.022 0.000 1.385 109 F HN 0.293 nan 8.300 nan 0.000 0.489 110 E N 2.382 122.734 120.200 0.253 0.000 2.166 110 E HA 0.551 4.903 4.350 0.004 0.000 0.275 110 E C -0.293 176.398 176.600 0.151 0.000 0.941 110 E CA -0.670 55.796 56.400 0.109 0.000 0.784 110 E CB 1.813 31.544 29.700 0.052 0.000 1.115 110 E HN 0.799 nan 8.360 nan 0.000 0.399 111 L N 0.606 121.852 121.223 0.039 0.000 5.891 111 L HA -0.437 3.906 4.340 0.004 0.000 0.053 111 L C 1.716 178.726 176.870 0.234 0.000 2.528 111 L CA 1.699 56.597 54.840 0.097 0.000 1.612 111 L CB -1.143 40.976 42.059 0.099 0.000 2.817 111 L HN 0.735 nan 8.230 nan 0.000 0.990 112 M N 0.780 120.532 119.600 0.254 0.000 2.561 112 M HA 0.415 4.897 4.480 0.004 0.000 0.238 112 M C 0.743 177.288 176.300 0.409 0.000 1.131 112 M CA 1.029 56.528 55.300 0.332 0.000 1.046 112 M CB 0.245 32.976 32.600 0.218 0.000 1.532 112 M HN 0.846 nan 8.290 nan 0.000 0.497 113 G N 1.840 110.878 108.800 0.396 0.000 2.767 113 G HA2 -0.162 3.800 3.960 0.004 0.000 0.686 113 G HA3 -0.162 3.800 3.960 0.004 0.000 0.686 113 G C -0.342 174.688 174.900 0.216 0.000 1.213 113 G CA -0.280 45.000 45.100 0.301 0.000 0.803 113 G HN 0.782 nan 8.290 nan 0.000 0.603 114 T N -0.506 114.155 114.554 0.179 0.000 2.754 114 T HA 0.492 4.844 4.350 0.004 0.000 0.286 114 T C 1.441 176.198 174.700 0.095 0.000 0.997 114 T CA 0.837 63.011 62.100 0.122 0.000 0.982 114 T CB 1.428 70.362 68.868 0.110 0.000 1.027 114 T HN 0.913 nan 8.240 nan 0.000 0.529 115 Q N 0.479 120.314 119.800 0.058 0.000 2.135 115 Q HA -0.075 4.267 4.340 0.004 0.000 0.204 115 Q C 2.454 178.473 176.000 0.030 0.000 0.981 115 Q CA 2.110 57.930 55.803 0.028 0.000 0.856 115 Q CB -0.983 27.765 28.738 0.016 0.000 0.902 115 Q HN 0.779 nan 8.270 nan 0.000 0.425 116 S N 0.737 116.469 115.700 0.054 0.000 2.359 116 S HA -0.159 4.313 4.470 0.004 0.000 0.224 116 S C 1.397 176.045 174.600 0.081 0.000 1.035 116 S CA 1.306 59.544 58.200 0.063 0.000 1.018 116 S CB -0.471 62.780 63.200 0.084 0.000 0.876 116 S HN 0.502 nan 8.310 nan 0.000 0.448 117 D N 1.346 121.831 120.400 0.142 0.000 2.133 117 D HA -0.091 4.551 4.640 0.004 0.000 0.195 117 D C 1.871 178.196 176.300 0.040 0.000 0.997 117 D CA 0.976 55.084 54.000 0.181 0.000 0.840 117 D CB -0.402 40.537 40.800 0.232 0.000 0.947 117 D HN 0.364 nan 8.370 nan 0.000 0.452 118 I N 1.121 121.712 120.570 0.034 0.000 2.142 118 I HA -0.252 3.920 4.170 0.004 0.000 0.240 118 I C 2.372 178.417 176.117 -0.120 0.000 1.078 118 I CA 1.217 62.454 61.300 -0.105 0.000 1.343 118 I CB -0.232 37.682 38.000 -0.143 0.000 1.046 118 I HN -0.023 nan 8.210 nan 0.000 0.405 119 E N 0.728 120.883 120.200 -0.075 0.000 2.058 119 E HA -0.220 4.133 4.350 0.004 0.000 0.194 119 E C 1.944 178.488 176.600 -0.093 0.000 0.997 119 E CA 1.330 57.689 56.400 -0.069 0.000 0.801 119 E CB -0.164 29.515 29.700 -0.035 0.000 0.746 119 E HN 0.453 nan 8.360 nan 0.000 0.450 120 N N 0.369 118.997 118.700 -0.120 0.000 2.120 120 N HA -0.127 4.615 4.740 0.004 0.000 0.188 120 N C 1.899 177.218 175.510 -0.318 0.000 1.024 120 N CA 0.896 53.826 53.050 -0.201 0.000 0.852 120 N CB -0.362 37.986 38.487 -0.231 0.000 1.003 120 N HN 0.014 nan 8.380 nan 0.000 0.424 121 V N 1.300 120.991 119.914 -0.370 0.000 2.453 121 V HA -0.100 4.022 4.120 0.004 0.000 0.247 121 V C 2.356 178.362 176.094 -0.146 0.000 1.048 121 V CA 1.176 63.297 62.300 -0.298 0.000 1.049 121 V CB -0.327 31.403 31.823 -0.154 0.000 0.672 121 V HN 0.230 nan 8.190 nan 0.000 0.457 122 R N 0.296 120.720 120.500 -0.127 0.000 2.080 122 R HA -0.238 4.104 4.340 0.004 0.000 0.236 122 R C 2.440 178.718 176.300 -0.038 0.000 1.137 122 R CA 2.152 58.207 56.100 -0.075 0.000 0.943 122 R CB -0.361 29.890 30.300 -0.081 0.000 0.846 122 R HN 0.464 nan 8.270 nan 0.000 0.431 123 K N -0.078 120.291 120.400 -0.052 0.000 2.057 123 K HA -0.098 4.224 4.320 0.004 0.000 0.206 123 K C 2.076 178.666 176.600 -0.016 0.000 1.050 123 K CA 1.680 57.952 56.287 -0.026 0.000 0.935 123 K CB -0.341 32.139 32.500 -0.032 0.000 0.715 123 K HN 0.229 nan 8.250 nan 0.000 0.439 124 G N 0.386 109.153 108.800 -0.056 0.000 2.418 124 G HA2 -0.201 3.761 3.960 0.004 0.000 0.217 124 G HA3 -0.201 3.761 3.960 0.004 0.000 0.217 124 G C 1.473 176.370 174.900 -0.005 0.000 1.158 124 G CA 0.953 46.026 45.100 -0.045 0.000 0.771 124 G HN 0.212 nan 8.290 nan 0.000 0.545 125 V N 1.687 121.598 119.914 -0.004 0.000 2.323 125 V HA -0.171 3.951 4.120 0.004 0.000 0.244 125 V C 3.375 179.578 176.094 0.182 0.000 1.041 125 V CA 2.447 64.776 62.300 0.048 0.000 1.025 125 V CB -0.832 31.061 31.823 0.118 0.000 0.656 125 V HN 0.662 nan 8.190 nan 0.000 0.451 126 T N -1.381 113.277 114.554 0.173 0.000 2.720 126 T HA -0.269 4.084 4.350 0.004 0.000 0.268 126 T C 1.652 176.451 174.700 0.165 0.000 1.037 126 T CA 1.881 64.100 62.100 0.198 0.000 1.144 126 T CB -0.462 68.472 68.868 0.111 0.000 0.864 126 T HN 0.573 nan 8.240 nan 0.000 0.444 127 E N 0.101 120.362 120.200 0.101 0.000 2.150 127 E HA 0.040 4.392 4.350 0.004 0.000 0.193 127 E C 1.740 178.371 176.600 0.051 0.000 0.985 127 E CA 0.765 57.205 56.400 0.067 0.000 0.814 127 E CB -0.295 29.430 29.700 0.042 0.000 0.752 127 E HN 0.598 nan 8.360 nan 0.000 0.466 128 F N -0.214 119.654 119.950 -0.136 0.000 2.134 128 F HA -0.178 4.350 4.527 0.002 0.000 0.299 128 F C 1.411 177.029 175.800 -0.302 0.000 1.097 128 F CA 1.458 59.281 58.000 -0.294 0.000 1.264 128 F CB -0.108 38.595 39.000 -0.495 0.000 1.001 128 F HN 0.022 nan 8.300 nan 0.000 0.479 129 W N 0.390 121.775 121.300 0.142 0.000 2.584 129 W HA -0.017 4.645 4.660 0.004 0.000 0.264 129 W C 2.325 178.828 176.519 -0.028 0.000 1.264 129 W CA 0.391 57.763 57.345 0.045 0.000 1.306 129 W CB -0.412 29.118 29.460 0.117 0.000 1.110 129 W HN 0.042 nan 8.180 nan 0.000 0.606 130 Q N 0.426 120.317 119.800 0.151 0.000 2.167 130 Q HA -0.101 4.241 4.340 0.004 0.000 0.202 130 Q C 1.653 177.650 176.000 -0.005 0.000 0.970 130 Q CA 0.882 56.727 55.803 0.070 0.000 0.855 130 Q CB -0.045 28.724 28.738 0.053 0.000 0.911 130 Q HN 0.140 nan 8.270 nan 0.000 0.438 131 R N 0.282 120.727 120.500 -0.093 0.000 2.426 131 R HA 0.201 4.543 4.340 0.004 0.000 0.263 131 R C -0.050 176.117 176.300 -0.221 0.000 0.961 131 R CA 0.049 56.059 56.100 -0.151 0.000 1.086 131 R CB 0.056 30.248 30.300 -0.180 0.000 1.186 131 R HN 0.107 nan 8.270 nan 0.000 0.537 132 Q N 1.471 121.177 119.800 -0.156 0.000 2.301 132 Q HA 0.434 4.776 4.340 0.004 0.000 0.267 132 Q C -2.138 173.875 176.000 0.022 0.000 1.035 132 Q CA -1.989 53.749 55.803 -0.107 0.000 0.856 132 Q CB 1.694 30.425 28.738 -0.012 0.000 1.337 132 Q HN -0.031 nan 8.270 nan 0.000 0.450 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.123 63.100 0.038 0.000 0.800 133 P CB 0.000 31.718 31.700 0.029 0.000 0.726