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 3g7g_1_A DATA FIRST_RESID 8 DATA SEQUENCE EMNYEEVFSI TITVDKPILI GQDDIVGRRQ LIPIISGKVS GNNFNGKVLP DATA SEQUENCE GGIDSQIVRP DGKCELSARY AIRLDDGAAI YIENNGIRTV PDEYIEAVKS DATA SEQUENCE GEFVDPNAYY FRTIPTFETY SPKYKWMMNH IFVCCASRXX ENVLLKFYKI DATA SEQUENCE S 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.611 176.600 0.018 0.000 1.382 8 E CA 0.000 56.406 56.400 0.010 0.000 0.976 8 E CB 0.000 29.705 29.700 0.009 0.000 0.812 9 M N 2.110 121.731 119.600 0.036 0.000 2.084 9 M HA 0.359 4.840 4.480 0.001 0.000 0.351 9 M C -1.348 174.998 176.300 0.077 0.000 1.240 9 M CA -0.294 55.044 55.300 0.063 0.000 1.083 9 M CB 0.406 33.055 32.600 0.081 0.000 1.593 9 M HN 0.381 nan 8.290 nan 0.000 0.463 10 N N 4.524 123.251 118.700 0.045 0.000 2.443 10 N HA 0.609 5.350 4.740 0.001 0.000 0.293 10 N C -1.609 173.939 175.510 0.064 0.000 1.159 10 N CA -0.205 52.821 53.050 -0.039 0.000 0.904 10 N CB 1.743 40.186 38.487 -0.074 0.000 1.214 10 N HN 0.699 nan 8.380 nan 0.000 0.513 11 Y N -2.370 117.930 120.300 -0.001 0.000 2.677 11 Y HA 0.525 5.076 4.550 0.001 0.000 0.334 11 Y C -1.350 174.588 175.900 0.063 0.000 1.196 11 Y CA -1.034 57.081 58.100 0.025 0.000 1.059 11 Y CB 1.302 39.774 38.460 0.020 0.000 1.315 11 Y HN 0.310 nan 8.280 nan 0.000 0.455 12 E N 1.335 121.723 120.200 0.313 0.000 2.246 12 E HA 0.177 4.528 4.350 0.001 0.000 0.266 12 E C -1.535 175.252 176.600 0.311 0.000 0.880 12 E CA -0.949 55.574 56.400 0.204 0.000 0.762 12 E CB 2.252 31.980 29.700 0.047 0.000 1.180 12 E HN 0.749 nan 8.360 nan 0.000 0.416 13 E N 2.414 122.767 120.200 0.256 0.000 2.366 13 E HA 0.022 4.373 4.350 0.001 0.000 0.266 13 E C 0.792 177.368 176.600 -0.040 0.000 1.015 13 E CA -0.057 56.295 56.400 -0.079 0.000 0.906 13 E CB 0.826 30.446 29.700 -0.133 0.000 0.979 13 E HN 0.406 nan 8.360 nan 0.000 0.443 14 V N 2.786 122.653 119.914 -0.079 0.000 2.788 14 V HA 0.318 4.439 4.120 0.001 0.000 0.241 14 V C 0.263 176.405 176.094 0.080 0.000 1.083 14 V CA 0.494 62.825 62.300 0.053 0.000 1.103 14 V CB -0.556 31.416 31.823 0.249 0.000 0.800 14 V HN 0.607 nan 8.190 nan 0.000 0.476 15 F N -1.870 117.974 119.950 -0.176 0.000 2.900 15 F HA 0.832 5.359 4.527 0.001 0.000 0.321 15 F C -0.979 174.829 175.800 0.014 0.000 1.160 15 F CA -0.778 57.149 58.000 -0.121 0.000 0.890 15 F CB 0.759 39.598 39.000 -0.268 0.000 1.334 15 F HN -0.150 nan 8.300 nan 0.000 0.459 16 S N 0.829 116.661 115.700 0.220 0.000 2.600 16 S HA 0.851 5.322 4.470 0.001 0.000 0.300 16 S C -1.099 173.714 174.600 0.354 0.000 1.087 16 S CA -0.790 57.520 58.200 0.183 0.000 0.965 16 S CB 1.933 65.191 63.200 0.096 0.000 1.089 16 S HN 0.587 nan 8.310 nan 0.000 0.496 17 I N 1.500 122.260 120.570 0.316 0.000 2.533 17 I HA 0.340 4.511 4.170 0.001 0.000 0.290 17 I C -0.689 175.515 176.117 0.145 0.000 1.056 17 I CA -0.509 60.956 61.300 0.276 0.000 1.057 17 I CB 2.313 40.539 38.000 0.376 0.000 1.240 17 I HN 0.425 nan 8.210 nan 0.000 0.423 18 T N 6.812 121.425 114.554 0.098 0.000 2.743 18 T HA 0.597 4.948 4.350 0.001 0.000 0.292 18 T C -0.151 174.567 174.700 0.031 0.000 0.972 18 T CA -0.215 61.915 62.100 0.051 0.000 0.967 18 T CB 0.741 69.634 68.868 0.043 0.000 0.926 18 T HN 0.270 nan 8.240 nan 0.000 0.459 19 I N 2.718 123.291 120.570 0.004 0.000 2.404 19 I HA 0.312 4.483 4.170 0.001 0.000 0.293 19 I C 0.343 176.446 176.117 -0.024 0.000 0.992 19 I CA -0.710 60.571 61.300 -0.030 0.000 1.149 19 I CB 1.956 39.903 38.000 -0.088 0.000 1.315 19 I HN 0.475 nan 8.210 nan 0.000 0.446 20 T N 5.904 120.444 114.554 -0.024 0.000 2.767 20 T HA 0.456 4.807 4.350 0.001 0.000 0.288 20 T C -0.181 174.503 174.700 -0.028 0.000 0.963 20 T CA -0.522 61.568 62.100 -0.016 0.000 1.019 20 T CB 1.237 70.100 68.868 -0.008 0.000 0.923 20 T HN 0.408 nan 8.240 nan 0.000 0.468 21 V N 0.646 120.548 119.914 -0.021 0.000 2.815 21 V HA 0.646 4.767 4.120 0.001 0.000 0.314 21 V C 0.011 176.099 176.094 -0.011 0.000 1.064 21 V CA -1.080 61.206 62.300 -0.023 0.000 0.952 21 V CB 1.920 33.728 31.823 -0.024 0.000 1.020 21 V HN 0.639 nan 8.190 nan 0.000 0.439 22 D N 1.719 122.113 120.400 -0.009 0.000 2.414 22 D HA 0.215 4.856 4.640 0.001 0.000 0.259 22 D C 0.210 176.509 176.300 -0.001 0.000 1.269 22 D CA -0.309 53.689 54.000 -0.003 0.000 1.028 22 D CB 1.119 41.918 40.800 -0.001 0.000 1.093 22 D HN 0.900 nan 8.370 nan 0.000 0.545 23 K N 0.287 120.688 120.400 0.002 0.000 2.355 23 K HA 0.296 4.617 4.320 0.001 0.000 0.270 23 K C -2.444 174.158 176.600 0.003 0.000 1.003 23 K CA -1.119 55.170 56.287 0.004 0.000 0.957 23 K CB -0.015 32.488 32.500 0.006 0.000 0.939 23 K HN 0.038 nan 8.250 nan 0.000 0.482 24 P HA -0.000 nan 4.420 nan 0.000 0.267 24 P C -0.719 176.583 177.300 0.004 0.000 1.200 24 P CA 0.132 63.233 63.100 0.002 0.000 0.772 24 P CB 0.347 32.047 31.700 0.000 0.000 0.855 25 I N 3.156 123.729 120.570 0.005 0.000 2.282 25 I HA 0.100 4.270 4.170 0.001 0.000 0.290 25 I C 0.257 176.379 176.117 0.007 0.000 1.090 25 I CA -0.881 60.423 61.300 0.007 0.000 1.231 25 I CB 0.348 38.353 38.000 0.009 0.000 1.434 25 I HN 0.173 nan 8.210 nan 0.000 0.487 26 L N 7.941 129.168 121.223 0.006 0.000 2.500 26 L HA 0.099 4.440 4.340 0.001 0.000 0.272 26 L C 0.816 177.690 176.870 0.007 0.000 1.149 26 L CA 0.782 55.626 54.840 0.006 0.000 0.897 26 L CB 0.239 42.302 42.059 0.006 0.000 1.178 26 L HN 0.450 nan 8.230 nan 0.000 0.473 27 I N 3.598 124.172 120.570 0.007 0.000 2.499 27 I HA 0.362 4.532 4.170 0.001 0.000 0.243 27 I C 1.140 177.261 176.117 0.007 0.000 1.085 27 I CA 0.881 62.185 61.300 0.007 0.000 1.422 27 I CB -1.489 36.516 38.000 0.008 0.000 1.165 27 I HN 0.656 nan 8.210 nan 0.000 0.440 28 G N 0.267 109.071 108.800 0.006 0.000 2.547 28 G HA2 0.500 4.461 3.960 0.001 0.000 0.291 28 G HA3 0.500 4.461 3.960 0.001 0.000 0.291 28 G C -1.657 173.246 174.900 0.005 0.000 1.471 28 G CA -0.407 44.696 45.100 0.006 0.000 0.798 28 G HN 0.157 nan 8.290 nan 0.000 0.504 29 Q N -0.238 119.565 119.800 0.005 0.000 2.377 29 Q HA 0.589 4.929 4.340 0.001 0.000 0.279 29 Q C -1.911 174.092 176.000 0.005 0.000 1.049 29 Q CA -0.753 55.053 55.803 0.005 0.000 0.825 29 Q CB 2.851 31.592 28.738 0.005 0.000 1.401 29 Q HN 0.801 nan 8.270 nan 0.000 0.404 30 D N 0.567 120.969 120.400 0.004 0.000 2.677 30 D HA 0.202 4.843 4.640 0.001 0.000 0.298 30 D C -0.703 175.599 176.300 0.003 0.000 1.250 30 D CA -0.411 53.591 54.000 0.004 0.000 0.888 30 D CB 0.629 41.431 40.800 0.004 0.000 1.397 30 D HN 0.442 nan 8.370 nan 0.000 0.461 31 D N -0.797 119.605 120.400 0.003 0.000 2.319 31 D HA 0.245 4.886 4.640 0.001 0.000 0.230 31 D C 1.143 177.444 176.300 0.002 0.000 1.094 31 D CA 0.314 54.315 54.000 0.002 0.000 0.856 31 D CB 0.186 40.986 40.800 0.002 0.000 0.915 31 D HN 0.474 nan 8.370 nan 0.000 0.517 32 I N -1.542 119.030 120.570 0.002 0.000 3.366 32 I HA -0.019 4.152 4.170 0.001 0.000 0.267 32 I C 2.253 178.372 176.117 0.003 0.000 1.149 32 I CA -0.029 61.272 61.300 0.002 0.000 1.436 32 I CB -0.458 37.544 38.000 0.003 0.000 1.379 32 I HN -0.129 nan 8.210 nan 0.000 0.460 33 V N -0.022 119.895 119.914 0.004 0.000 2.535 33 V HA 0.565 4.686 4.120 0.001 0.000 0.246 33 V C 1.182 177.278 176.094 0.004 0.000 1.045 33 V CA 0.780 63.083 62.300 0.004 0.000 1.058 33 V CB -1.199 30.627 31.823 0.005 0.000 0.689 33 V HN 0.738 nan 8.190 nan 0.000 0.461 34 G N 0.431 109.234 108.800 0.004 0.000 2.472 34 G HA2 -0.156 3.805 3.960 0.001 0.000 0.205 34 G HA3 -0.156 3.805 3.960 0.001 0.000 0.205 34 G C -0.344 174.558 174.900 0.004 0.000 1.270 34 G CA -0.073 45.029 45.100 0.004 0.000 0.974 34 G HN 0.764 nan 8.290 nan 0.000 0.542 35 R N 0.295 120.797 120.500 0.003 0.000 2.265 35 R HA 0.630 4.971 4.340 0.001 0.000 0.328 35 R C 0.013 176.314 176.300 0.002 0.000 0.969 35 R CA -0.791 55.311 56.100 0.003 0.000 0.832 35 R CB 0.820 31.122 30.300 0.003 0.000 1.139 35 R HN 0.640 nan 8.270 nan 0.000 0.457 36 R N 3.281 123.783 120.500 0.004 0.000 2.265 36 R HA 0.209 4.550 4.340 0.001 0.000 0.319 36 R C -1.252 175.051 176.300 0.005 0.000 1.006 36 R CA -0.179 55.924 56.100 0.005 0.000 0.880 36 R CB 1.002 31.306 30.300 0.007 0.000 1.077 36 R HN 0.718 nan 8.270 nan 0.000 0.454 37 Q N 3.762 123.564 119.800 0.004 0.000 2.416 37 Q HA 0.474 4.815 4.340 0.001 0.000 0.281 37 Q C -1.225 174.779 176.000 0.007 0.000 1.067 37 Q CA -1.070 54.736 55.803 0.004 0.000 0.809 37 Q CB 2.003 30.741 28.738 0.000 0.000 1.418 37 Q HN 0.406 nan 8.270 nan 0.000 0.411 38 L N 2.115 123.344 121.223 0.010 0.000 2.287 38 L HA 0.528 4.869 4.340 0.001 0.000 0.287 38 L C -0.676 176.200 176.870 0.011 0.000 1.022 38 L CA -1.001 53.847 54.840 0.014 0.000 0.814 38 L CB 1.237 43.307 42.059 0.018 0.000 1.217 38 L HN 0.562 nan 8.230 nan 0.000 0.420 39 I N 4.477 125.053 120.570 0.010 0.000 2.330 39 I HA 0.337 4.508 4.170 0.001 0.000 0.286 39 I C -2.254 173.865 176.117 0.004 0.000 1.025 39 I CA -2.167 59.134 61.300 0.003 0.000 1.197 39 I CB 1.180 39.178 38.000 -0.004 0.000 1.358 39 I HN 0.215 nan 8.210 nan 0.000 0.467 40 P HA 0.260 nan 4.420 nan 0.000 0.271 40 P C -0.306 176.985 177.300 -0.016 0.000 1.216 40 P CA -0.090 63.011 63.100 0.002 0.000 0.776 40 P CB 0.783 32.486 31.700 0.005 0.000 0.881 41 I N 3.672 124.226 120.570 -0.026 0.000 2.307 41 I HA 0.198 4.368 4.170 0.001 0.000 0.289 41 I C 1.562 177.658 176.117 -0.035 0.000 1.021 41 I CA -0.181 61.082 61.300 -0.062 0.000 1.224 41 I CB 0.614 38.528 38.000 -0.143 0.000 1.376 41 I HN 0.339 nan 8.210 nan 0.000 0.470 42 I N 3.851 124.404 120.570 -0.028 0.000 2.286 42 I HA -0.117 4.054 4.170 0.001 0.000 0.245 42 I C 0.967 177.077 176.117 -0.012 0.000 1.104 42 I CA 0.877 62.169 61.300 -0.013 0.000 1.397 42 I CB -0.126 37.868 38.000 -0.009 0.000 1.072 42 I HN 0.754 nan 8.210 nan 0.000 0.417 43 S N -1.025 114.662 115.700 -0.021 0.000 2.636 43 S HA 0.751 5.222 4.470 0.001 0.000 0.266 43 S C -0.636 173.953 174.600 -0.018 0.000 1.147 43 S CA -0.232 57.961 58.200 -0.012 0.000 0.815 43 S CB 1.553 64.751 63.200 -0.004 0.000 1.119 43 S HN 0.328 nan 8.310 nan 0.000 0.470 44 G N 0.038 108.837 108.800 -0.001 0.000 2.596 44 G HA2 0.506 4.467 3.960 0.001 0.000 0.296 44 G HA3 0.506 4.467 3.960 0.001 0.000 0.296 44 G C -2.140 172.780 174.900 0.034 0.000 1.513 44 G CA -0.795 44.312 45.100 0.012 0.000 0.851 44 G HN 0.737 nan 8.290 nan 0.000 0.548 45 K N 1.194 121.624 120.400 0.049 0.000 2.274 45 K HA 0.690 5.010 4.320 0.001 0.000 0.262 45 K C -0.642 176.016 176.600 0.095 0.000 0.961 45 K CA -0.636 55.684 56.287 0.055 0.000 0.833 45 K CB 1.914 34.441 32.500 0.045 0.000 1.102 45 K HN 0.297 nan 8.250 nan 0.000 0.436 46 V N 3.685 123.655 119.914 0.093 0.000 2.394 46 V HA 0.428 4.549 4.120 0.001 0.000 0.282 46 V C -0.473 175.713 176.094 0.152 0.000 1.031 46 V CA -0.488 61.904 62.300 0.152 0.000 0.881 46 V CB 1.082 32.949 31.823 0.074 0.000 0.982 46 V HN 0.958 nan 8.190 nan 0.000 0.451 47 S N 2.672 118.509 115.700 0.229 0.000 2.556 47 S HA 0.998 5.469 4.470 0.001 0.000 0.271 47 S C -0.445 174.309 174.600 0.258 0.000 1.135 47 S CA -0.164 58.153 58.200 0.196 0.000 0.858 47 S CB 2.239 65.515 63.200 0.126 0.000 1.114 47 S HN 1.717 nan 8.310 nan 0.000 0.468 48 G N 1.169 110.104 108.800 0.226 0.000 2.340 48 G HA2 0.196 4.156 3.960 0.001 0.000 0.300 48 G HA3 0.196 4.156 3.960 0.001 0.000 0.300 48 G C -1.721 173.305 174.900 0.210 0.000 1.488 48 G CA -1.082 44.154 45.100 0.227 0.000 0.878 48 G HN 0.841 nan 8.290 nan 0.000 0.618 49 N N 0.511 119.308 118.700 0.162 0.000 2.440 49 N HA -0.016 4.725 4.740 0.001 0.000 0.265 49 N C 0.789 176.404 175.510 0.176 0.000 1.239 49 N CA 0.875 54.003 53.050 0.130 0.000 0.909 49 N CB -0.230 38.308 38.487 0.084 0.000 1.066 49 N HN 0.649 nan 8.380 nan 0.000 0.474 50 N N 1.954 120.739 118.700 0.141 0.000 2.710 50 N HA -0.265 4.476 4.740 0.001 0.000 0.249 50 N C -1.306 174.342 175.510 0.231 0.000 1.059 50 N CA 0.514 53.650 53.050 0.143 0.000 0.720 50 N CB -1.075 37.483 38.487 0.118 0.000 0.983 50 N HN 0.459 nan 8.380 nan 0.000 0.544 51 F N 0.779 120.754 119.950 0.040 0.000 3.065 51 F HA 0.320 4.847 4.527 0.001 0.000 0.383 51 F C -1.179 174.586 175.800 -0.059 0.000 1.259 51 F CA -0.674 57.313 58.000 -0.021 0.000 1.217 51 F CB 0.604 39.597 39.000 -0.011 0.000 2.042 51 F HN -0.092 nan 8.300 nan 0.000 0.641 52 N N 2.263 120.909 118.700 -0.091 0.000 2.346 52 N HA 0.782 5.523 4.740 0.001 0.000 0.289 52 N C -0.186 175.243 175.510 -0.135 0.000 1.027 52 N CA -0.325 52.698 53.050 -0.046 0.000 0.864 52 N CB 2.291 40.777 38.487 -0.001 0.000 1.370 52 N HN 0.668 nan 8.380 nan 0.000 0.481 53 G N 0.691 109.433 108.800 -0.097 0.000 2.510 53 G HA2 0.418 4.379 3.960 0.001 0.000 0.277 53 G HA3 0.418 4.379 3.960 0.001 0.000 0.277 53 G C -1.732 173.137 174.900 -0.051 0.000 1.223 53 G CA -0.603 44.429 45.100 -0.115 0.000 0.887 53 G HN 0.520 nan 8.290 nan 0.000 0.485 54 K N -0.919 119.451 120.400 -0.051 0.000 2.482 54 K HA 0.744 5.064 4.320 0.001 0.000 0.257 54 K C -1.190 175.415 176.600 0.009 0.000 0.969 54 K CA -0.792 55.489 56.287 -0.010 0.000 0.842 54 K CB 2.340 34.833 32.500 -0.012 0.000 1.359 54 K HN 0.363 nan 8.250 nan 0.000 0.441 55 V N 2.953 122.892 119.914 0.041 0.000 2.614 55 V HA 0.162 4.283 4.120 0.001 0.000 0.291 55 V C 0.491 176.618 176.094 0.055 0.000 1.049 55 V CA -0.507 61.840 62.300 0.078 0.000 1.038 55 V CB 0.626 32.486 31.823 0.062 0.000 0.980 55 V HN 0.572 nan 8.190 nan 0.000 0.481 56 L N 5.330 126.600 121.223 0.079 0.000 2.431 56 L HA 0.468 4.809 4.340 0.001 0.000 0.260 56 L C -1.981 174.926 176.870 0.061 0.000 1.098 56 L CA -1.764 53.109 54.840 0.054 0.000 0.800 56 L CB 0.709 42.798 42.059 0.051 0.000 1.210 56 L HN 0.464 nan 8.230 nan 0.000 0.465 57 P HA 0.200 nan 4.420 nan 0.000 0.272 57 P C 0.387 177.724 177.300 0.062 0.000 1.240 57 P CA 0.190 63.314 63.100 0.040 0.000 0.791 57 P CB 0.646 32.360 31.700 0.022 0.000 0.978 58 G N -0.632 108.204 108.800 0.060 0.000 2.179 58 G HA2 -0.100 3.861 3.960 0.001 0.000 0.220 58 G HA3 -0.100 3.861 3.960 0.001 0.000 0.220 58 G C 0.503 175.467 174.900 0.107 0.000 0.990 58 G CA -0.277 44.867 45.100 0.074 0.000 0.646 58 G HN 0.887 nan 8.290 nan 0.000 0.517 59 G N 0.188 109.057 108.800 0.115 0.000 2.370 59 G HA2 0.570 4.531 3.960 0.001 0.000 0.272 59 G HA3 0.570 4.531 3.960 0.001 0.000 0.272 59 G C -0.325 174.629 174.900 0.090 0.000 1.208 59 G CA -0.165 45.025 45.100 0.151 0.000 0.856 59 G HN 0.423 nan 8.290 nan 0.000 0.500 60 I N 2.073 122.713 120.570 0.117 0.000 2.569 60 I HA 0.236 4.406 4.170 0.001 0.000 0.290 60 I C -1.322 174.850 176.117 0.093 0.000 1.088 60 I CA -0.858 60.489 61.300 0.077 0.000 1.047 60 I CB 2.297 40.339 38.000 0.070 0.000 1.237 60 I HN 0.380 nan 8.210 nan 0.000 0.421 61 D N 4.003 124.438 120.400 0.058 0.000 2.359 61 D HA 0.161 4.802 4.640 0.001 0.000 0.230 61 D C -0.271 176.055 176.300 0.043 0.000 1.118 61 D CA 0.217 54.254 54.000 0.062 0.000 0.844 61 D CB 1.190 42.017 40.800 0.047 0.000 1.059 61 D HN 0.358 nan 8.370 nan 0.000 0.493 62 S N 3.509 119.237 115.700 0.046 0.000 2.439 62 S HA 0.314 4.785 4.470 0.001 0.000 0.282 62 S C -0.503 174.112 174.600 0.025 0.000 1.170 62 S CA -0.516 57.704 58.200 0.033 0.000 1.054 62 S CB 0.302 63.523 63.200 0.035 0.000 0.956 62 S HN 0.412 nan 8.310 nan 0.000 0.490 63 Q N 3.157 122.965 119.800 0.013 0.000 2.375 63 Q HA 0.631 4.971 4.340 0.001 0.000 0.271 63 Q C -1.275 174.725 176.000 0.000 0.000 1.074 63 Q CA -0.744 55.060 55.803 0.002 0.000 0.808 63 Q CB 2.684 31.414 28.738 -0.014 0.000 1.327 63 Q HN 0.722 nan 8.270 nan 0.000 0.441 64 I N 1.092 121.661 120.570 -0.001 0.000 2.499 64 I HA 0.301 4.472 4.170 0.001 0.000 0.288 64 I C -1.464 174.650 176.117 -0.005 0.000 1.048 64 I CA -0.806 60.493 61.300 -0.001 0.000 1.062 64 I CB 1.791 39.794 38.000 0.005 0.000 1.238 64 I HN 0.379 nan 8.210 nan 0.000 0.426 65 V N 7.839 127.749 119.914 -0.006 0.000 2.368 65 V HA 0.470 4.591 4.120 0.001 0.000 0.266 65 V C 0.507 176.601 176.094 0.001 0.000 1.045 65 V CA -0.738 61.559 62.300 -0.005 0.000 0.899 65 V CB 0.496 32.317 31.823 -0.005 0.000 1.006 65 V HN 0.610 nan 8.190 nan 0.000 0.470 66 R N 5.507 126.009 120.500 0.003 0.000 2.738 66 R HA 0.200 4.541 4.340 0.001 0.000 0.268 66 R C -1.454 174.849 176.300 0.004 0.000 1.062 66 R CA -2.145 53.958 56.100 0.004 0.000 1.158 66 R CB 0.112 30.415 30.300 0.005 0.000 1.046 66 R HN 0.328 nan 8.270 nan 0.000 0.493 67 P HA -0.178 nan 4.420 nan 0.000 0.217 67 P C 0.542 177.843 177.300 0.002 0.000 1.148 67 P CA 1.462 64.564 63.100 0.003 0.000 0.828 67 P CB 0.103 31.804 31.700 0.002 0.000 0.783 68 D N -1.926 118.475 120.400 0.002 0.000 2.363 68 D HA 0.023 4.664 4.640 0.001 0.000 0.226 68 D C 1.452 177.754 176.300 0.004 0.000 1.020 68 D CA 0.904 54.905 54.000 0.001 0.000 0.892 68 D CB -0.748 40.051 40.800 -0.001 0.000 0.900 68 D HN 0.278 nan 8.370 nan 0.000 0.531 69 G N 0.479 109.284 108.800 0.007 0.000 2.232 69 G HA2 -0.287 3.673 3.960 0.001 0.000 0.226 69 G HA3 -0.287 3.673 3.960 0.001 0.000 0.226 69 G C 0.217 175.126 174.900 0.016 0.000 0.996 69 G CA 0.082 45.189 45.100 0.012 0.000 0.626 69 G HN 0.608 nan 8.290 nan 0.000 0.509 70 K N 0.774 121.182 120.400 0.014 0.000 2.368 70 K HA 0.469 4.790 4.320 0.001 0.000 0.282 70 K C 0.186 176.792 176.600 0.010 0.000 1.035 70 K CA -0.094 56.204 56.287 0.019 0.000 0.973 70 K CB 0.461 32.972 32.500 0.018 0.000 0.957 70 K HN 0.309 nan 8.250 nan 0.000 0.474 71 C N 5.338 124.638 119.300 0.001 0.000 2.285 71 C HA 0.308 4.769 4.460 0.001 0.000 0.335 71 C C -0.528 174.458 174.990 -0.006 0.000 1.267 71 C CA -0.499 58.506 59.018 -0.023 0.000 1.762 71 C CB -0.464 27.229 27.740 -0.078 0.000 2.365 71 C HN 0.858 nan 8.230 nan 0.000 0.527 72 E N 5.125 125.327 120.200 0.003 0.000 2.146 72 E HA 0.489 4.840 4.350 0.001 0.000 0.282 72 E C -1.068 175.542 176.600 0.017 0.000 0.989 72 E CA -0.157 56.254 56.400 0.019 0.000 0.799 72 E CB 1.180 30.891 29.700 0.019 0.000 1.088 72 E HN 0.600 nan 8.360 nan 0.000 0.397 73 L N 2.119 123.362 121.223 0.034 0.000 2.329 73 L HA 0.453 4.794 4.340 0.001 0.000 0.279 73 L C -0.094 176.805 176.870 0.048 0.000 1.014 73 L CA -0.500 54.367 54.840 0.045 0.000 0.814 73 L CB 1.960 44.070 42.059 0.086 0.000 1.257 73 L HN 0.337 nan 8.230 nan 0.000 0.424 74 S N 1.968 117.696 115.700 0.046 0.000 2.721 74 S HA 0.794 5.265 4.470 0.001 0.000 0.264 74 S C -0.823 173.814 174.600 0.061 0.000 1.161 74 S CA -0.432 57.793 58.200 0.041 0.000 1.113 74 S CB 0.884 64.101 63.200 0.028 0.000 1.079 74 S HN 0.694 nan 8.310 nan 0.000 0.479 75 A N 4.806 127.677 122.820 0.086 0.000 2.305 75 A HA 0.834 5.155 4.320 0.001 0.000 0.322 75 A C -0.207 177.451 177.584 0.124 0.000 1.187 75 A CA -0.748 51.390 52.037 0.168 0.000 0.825 75 A CB 0.735 19.922 19.000 0.312 0.000 1.164 75 A HN 0.812 nan 8.150 nan 0.000 0.498 76 R N 1.460 122.062 120.500 0.170 0.000 2.451 76 R HA 0.599 4.940 4.340 0.001 0.000 0.307 76 R C -1.445 175.002 176.300 0.244 0.000 0.965 76 R CA -0.347 55.793 56.100 0.068 0.000 0.865 76 R CB 1.413 31.799 30.300 0.145 0.000 1.174 76 R HN 0.879 nan 8.270 nan 0.000 0.455 77 Y N -0.623 119.678 120.300 0.002 0.000 2.853 77 Y HA 0.854 5.405 4.550 0.002 0.000 0.326 77 Y C -1.745 174.210 175.900 0.091 0.000 1.384 77 Y CA -1.456 56.691 58.100 0.079 0.000 1.077 77 Y CB 1.128 39.620 38.460 0.053 0.000 1.395 77 Y HN 0.540 nan 8.280 nan 0.000 0.451 78 A N 1.114 124.093 122.820 0.265 0.000 2.572 78 A HA 0.839 5.160 4.320 0.001 0.000 0.295 78 A C -1.433 176.250 177.584 0.164 0.000 1.072 78 A CA -0.601 51.537 52.037 0.169 0.000 0.691 78 A CB 1.446 20.574 19.000 0.213 0.000 1.291 78 A HN 1.244 nan 8.150 nan 0.000 0.404 79 I N -1.585 119.024 120.570 0.064 0.000 2.785 79 I HA 0.899 5.070 4.170 0.001 0.000 0.302 79 I C -0.498 175.573 176.117 -0.078 0.000 1.069 79 I CA -1.042 60.261 61.300 0.005 0.000 1.045 79 I CB 2.185 40.165 38.000 -0.034 0.000 1.236 79 I HN 0.716 nan 8.210 nan 0.000 0.429 80 R N 4.661 125.100 120.500 -0.103 0.000 2.439 80 R HA 0.661 5.002 4.340 0.001 0.000 0.310 80 R C -1.512 174.665 176.300 -0.205 0.000 0.955 80 R CA -0.514 55.502 56.100 -0.142 0.000 0.853 80 R CB 1.420 31.668 30.300 -0.087 0.000 1.171 80 R HN 0.783 nan 8.270 nan 0.000 0.449 81 L N 3.040 124.080 121.223 -0.305 0.000 2.439 81 L HA 0.202 4.543 4.340 0.001 0.000 0.259 81 L C 1.068 177.815 176.870 -0.205 0.000 1.129 81 L CA -0.556 54.075 54.840 -0.348 0.000 0.803 81 L CB 1.031 42.753 42.059 -0.563 0.000 1.161 81 L HN 0.838 nan 8.230 nan 0.000 0.462 82 D N -0.192 120.106 120.400 -0.170 0.000 2.310 82 D HA -0.203 4.438 4.640 0.001 0.000 0.212 82 D C 0.941 177.197 176.300 -0.073 0.000 0.965 82 D CA 0.788 54.729 54.000 -0.099 0.000 0.879 82 D CB -0.315 40.440 40.800 -0.075 0.000 0.921 82 D HN 0.638 nan 8.370 nan 0.000 0.510 83 D N -0.792 119.563 120.400 -0.075 0.000 2.328 83 D HA 0.133 4.774 4.640 0.001 0.000 0.226 83 D C 1.690 177.972 176.300 -0.029 0.000 1.066 83 D CA 0.634 54.615 54.000 -0.030 0.000 0.861 83 D CB -0.171 40.638 40.800 0.015 0.000 0.912 83 D HN 0.347 nan 8.370 nan 0.000 0.521 84 G N -0.494 108.267 108.800 -0.064 0.000 2.217 84 G HA2 -0.183 3.778 3.960 0.001 0.000 0.246 84 G HA3 -0.183 3.778 3.960 0.001 0.000 0.246 84 G C 0.540 175.399 174.900 -0.068 0.000 0.990 84 G CA 0.149 45.214 45.100 -0.058 0.000 0.627 84 G HN 0.836 nan 8.290 nan 0.000 0.522 85 A N 0.197 122.963 122.820 -0.090 0.000 2.407 85 A HA 0.844 5.165 4.320 0.001 0.000 0.248 85 A C 0.729 178.196 177.584 -0.194 0.000 1.082 85 A CA 1.177 53.146 52.037 -0.113 0.000 0.785 85 A CB 0.674 19.570 19.000 -0.174 0.000 1.020 85 A HN 2.084 nan 8.150 nan 0.000 0.489 86 A N 1.312 124.090 122.820 -0.070 0.000 2.337 86 A HA 0.789 5.109 4.320 0.001 0.000 0.331 86 A C -0.619 176.974 177.584 0.016 0.000 1.137 86 A CA -0.503 51.516 52.037 -0.030 0.000 0.807 86 A CB 0.614 19.632 19.000 0.031 0.000 1.250 86 A HN 0.774 nan 8.150 nan 0.000 0.468 87 I N 0.832 121.387 120.570 -0.025 0.000 2.534 87 I HA 0.254 4.425 4.170 0.001 0.000 0.288 87 I C -1.251 174.928 176.117 0.103 0.000 1.077 87 I CA -0.270 61.012 61.300 -0.029 0.000 1.051 87 I CB 1.972 39.837 38.000 -0.224 0.000 1.234 87 I HN 0.667 nan 8.210 nan 0.000 0.425 88 Y N 7.411 127.731 120.300 0.033 0.000 2.326 88 Y HA 0.711 5.261 4.550 0.001 0.000 0.337 88 Y C -0.820 175.033 175.900 -0.079 0.000 1.023 88 Y CA -0.885 57.216 58.100 0.001 0.000 1.143 88 Y CB 0.861 39.372 38.460 0.084 0.000 1.183 88 Y HN 0.369 nan 8.280 nan 0.000 0.485 89 I N 6.301 126.360 120.570 -0.852 0.000 2.436 89 I HA 0.299 4.470 4.170 0.001 0.000 0.289 89 I C -0.612 174.903 176.117 -1.004 0.000 1.010 89 I CA -0.886 59.908 61.300 -0.843 0.000 1.098 89 I CB 1.766 39.264 38.000 -0.837 0.000 1.266 89 I HN 0.486 nan 8.210 nan 0.000 0.434 90 E N 5.154 124.910 120.200 -0.740 0.000 2.114 90 E HA 0.289 4.640 4.350 0.001 0.000 0.266 90 E C -1.279 175.121 176.600 -0.332 0.000 0.896 90 E CA -0.476 55.652 56.400 -0.455 0.000 0.750 90 E CB 1.859 31.374 29.700 -0.309 0.000 1.121 90 E HN 0.382 nan 8.360 nan 0.000 0.413 91 N N 3.242 121.823 118.700 -0.197 0.000 2.483 91 N HA 0.253 4.994 4.740 0.001 0.000 0.267 91 N C -1.544 173.943 175.510 -0.038 0.000 0.998 91 N CA -0.452 52.533 53.050 -0.107 0.000 0.918 91 N CB 0.576 39.067 38.487 0.006 0.000 1.215 91 N HN 0.301 nan 8.380 nan 0.000 0.500 92 N N 1.123 119.795 118.700 -0.045 0.000 2.354 92 N HA 0.795 5.536 4.740 0.001 0.000 0.287 92 N C -0.313 175.201 175.510 0.007 0.000 1.016 92 N CA -0.731 52.314 53.050 -0.007 0.000 0.871 92 N CB 2.100 40.580 38.487 -0.012 0.000 1.299 92 N HN 0.531 nan 8.380 nan 0.000 0.482 93 G N 0.522 109.347 108.800 0.041 0.000 2.634 93 G HA2 0.629 4.590 3.960 0.001 0.000 0.309 93 G HA3 0.629 4.590 3.960 0.001 0.000 0.309 93 G C -1.599 173.361 174.900 0.100 0.000 1.299 93 G CA -0.698 44.441 45.100 0.065 0.000 0.798 93 G HN 0.560 nan 8.290 nan 0.000 0.490 94 I N -2.552 118.105 120.570 0.145 0.000 2.828 94 I HA 0.932 5.102 4.170 0.001 0.000 0.302 94 I C -0.878 175.352 176.117 0.189 0.000 1.101 94 I CA -1.352 60.038 61.300 0.150 0.000 1.031 94 I CB 2.701 40.799 38.000 0.163 0.000 1.231 94 I HN 0.612 nan 8.210 nan 0.000 0.427 95 R N 2.909 123.453 120.500 0.073 0.000 2.510 95 R HA 0.604 4.945 4.340 0.001 0.000 0.294 95 R C -1.295 175.051 176.300 0.077 0.000 1.056 95 R CA -0.122 55.966 56.100 -0.019 0.000 0.918 95 R CB 1.873 31.858 30.300 -0.526 0.000 1.187 95 R HN 1.015 nan 8.270 nan 0.000 0.437 96 T N 0.205 114.879 114.554 0.200 0.000 2.916 96 T HA 0.727 5.078 4.350 0.001 0.000 0.292 96 T C -0.188 174.600 174.700 0.146 0.000 1.064 96 T CA -0.604 61.584 62.100 0.148 0.000 1.011 96 T CB 1.822 70.753 68.868 0.105 0.000 1.152 96 T HN 0.391 nan 8.240 nan 0.000 0.510 97 V N -2.092 117.847 119.914 0.042 0.000 3.040 97 V HA 0.833 4.954 4.120 0.001 0.000 0.312 97 V C -3.016 173.090 176.094 0.020 0.000 1.115 97 V CA -2.761 59.499 62.300 -0.066 0.000 0.998 97 V CB 0.789 32.482 31.823 -0.217 0.000 1.042 97 V HN 0.829 nan 8.190 nan 0.000 0.433 98 P HA 0.143 nan 4.420 nan 0.000 0.269 98 P C 0.590 177.952 177.300 0.103 0.000 1.217 98 P CA 0.042 63.210 63.100 0.112 0.000 0.783 98 P CB 0.442 32.249 31.700 0.178 0.000 0.898 99 D N 1.153 121.569 120.400 0.027 0.000 2.158 99 D HA -0.201 4.440 4.640 0.001 0.000 0.197 99 D C 1.444 177.716 176.300 -0.047 0.000 0.995 99 D CA 1.310 55.305 54.000 -0.009 0.000 0.846 99 D CB 0.128 40.913 40.800 -0.025 0.000 0.941 99 D HN 0.653 nan 8.370 nan 0.000 0.456 100 E N -0.906 119.223 120.200 -0.118 0.000 2.333 100 E HA -0.203 4.147 4.350 0.001 0.000 0.198 100 E C 0.991 177.363 176.600 -0.380 0.000 1.007 100 E CA 0.960 57.192 56.400 -0.280 0.000 0.845 100 E CB -0.411 29.035 29.700 -0.423 0.000 0.766 100 E HN 0.469 nan 8.360 nan 0.000 0.507 101 Y N 0.053 120.297 120.300 -0.094 0.000 2.467 101 Y HA 0.326 4.877 4.550 0.001 0.000 0.250 101 Y C 1.843 177.684 175.900 -0.098 0.000 1.155 101 Y CA -0.507 57.520 58.100 -0.122 0.000 1.249 101 Y CB 0.270 38.608 38.460 -0.202 0.000 1.146 101 Y HN -0.033 nan 8.280 nan 0.000 0.524 102 I N 0.212 120.815 120.570 0.055 0.000 2.163 102 I HA -0.280 3.891 4.170 0.001 0.000 0.243 102 I C 2.057 178.185 176.117 0.018 0.000 1.085 102 I CA 1.420 62.737 61.300 0.029 0.000 1.347 102 I CB -0.102 37.905 38.000 0.012 0.000 1.044 102 I HN 0.254 nan 8.210 nan 0.000 0.408 103 E N 0.908 121.111 120.200 0.005 0.000 2.160 103 E HA -0.212 4.139 4.350 0.001 0.000 0.195 103 E C 2.281 178.891 176.600 0.016 0.000 0.991 103 E CA 1.418 57.821 56.400 0.004 0.000 0.810 103 E CB -0.242 29.453 29.700 -0.007 0.000 0.742 103 E HN 0.532 nan 8.360 nan 0.000 0.466 104 A N 1.055 123.890 122.820 0.025 0.000 1.873 104 A HA -0.118 4.203 4.320 0.001 0.000 0.215 104 A C 2.576 180.182 177.584 0.038 0.000 1.186 104 A CA 1.214 53.274 52.037 0.039 0.000 0.616 104 A CB -0.679 18.355 19.000 0.056 0.000 0.823 104 A HN 0.137 nan 8.150 nan 0.000 0.442 105 V N 0.275 120.209 119.914 0.034 0.000 2.688 105 V HA -0.261 3.860 4.120 0.001 0.000 0.256 105 V C 2.365 178.478 176.094 0.031 0.000 1.084 105 V CA 2.270 64.592 62.300 0.037 0.000 1.103 105 V CB -0.635 31.212 31.823 0.040 0.000 0.688 105 V HN 0.559 nan 8.190 nan 0.000 0.480 106 K N 0.237 120.652 120.400 0.025 0.000 2.044 106 K HA -0.028 4.293 4.320 0.001 0.000 0.204 106 K C 2.145 178.756 176.600 0.019 0.000 1.045 106 K CA 1.459 57.757 56.287 0.019 0.000 0.951 106 K CB -0.289 32.219 32.500 0.013 0.000 0.738 106 K HN 0.550 nan 8.250 nan 0.000 0.443 107 S N 0.328 116.042 115.700 0.022 0.000 2.555 107 S HA 0.070 4.541 4.470 0.001 0.000 0.230 107 S C 1.149 175.768 174.600 0.033 0.000 0.978 107 S CA 0.405 58.620 58.200 0.025 0.000 0.934 107 S CB -0.030 63.184 63.200 0.025 0.000 0.766 107 S HN 0.508 nan 8.310 nan 0.000 0.533 108 G N 1.540 110.363 108.800 0.037 0.000 2.326 108 G HA2 -0.219 3.742 3.960 0.001 0.000 0.286 108 G HA3 -0.219 3.742 3.960 0.001 0.000 0.286 108 G C -0.369 174.573 174.900 0.070 0.000 1.096 108 G CA -0.160 44.969 45.100 0.048 0.000 1.003 108 G HN 0.554 nan 8.290 nan 0.000 0.503 109 E N -1.195 119.050 120.200 0.075 0.000 2.292 109 E HA 0.586 4.937 4.350 0.001 0.000 0.258 109 E C 0.355 177.047 176.600 0.153 0.000 1.115 109 E CA -1.113 55.353 56.400 0.111 0.000 0.929 109 E CB 0.822 30.581 29.700 0.097 0.000 1.161 109 E HN 0.276 nan 8.360 nan 0.000 0.453 110 F N 1.761 121.739 119.950 0.048 0.000 2.590 110 F HA 0.097 4.625 4.527 0.001 0.000 0.389 110 F C -0.757 175.078 175.800 0.057 0.000 1.049 110 F CA -0.059 57.972 58.000 0.052 0.000 1.199 110 F CB 0.205 39.232 39.000 0.045 0.000 1.058 110 F HN -0.023 nan 8.300 nan 0.000 0.556 111 V N 6.179 125.693 119.914 -0.666 0.000 2.495 111 V HA 0.155 4.275 4.120 0.001 0.000 0.298 111 V C -0.493 174.862 176.094 -1.230 0.000 1.031 111 V CA -1.110 60.686 62.300 -0.840 0.000 0.871 111 V CB 1.671 33.126 31.823 -0.613 0.000 0.988 111 V HN 0.706 nan 8.190 nan 0.000 0.432 112 D N 6.664 126.410 120.400 -1.089 0.000 2.487 112 D HA 0.093 4.734 4.640 0.001 0.000 0.243 112 D C -1.477 174.602 176.300 -0.367 0.000 1.154 112 D CA -1.224 52.415 54.000 -0.602 0.000 0.876 112 D CB 1.620 42.249 40.800 -0.284 0.000 1.161 112 D HN 0.192 nan 8.370 nan 0.000 0.478 113 P HA -0.178 nan 4.420 nan 0.000 0.217 113 P C 0.506 177.867 177.300 0.102 0.000 1.151 113 P CA 1.478 64.676 63.100 0.163 0.000 0.849 113 P CB 0.001 31.789 31.700 0.147 0.000 0.787 114 N N -1.192 117.500 118.700 -0.015 0.000 2.512 114 N HA -0.011 4.730 4.740 0.001 0.000 0.183 114 N C 1.545 176.991 175.510 -0.106 0.000 1.073 114 N CA 0.406 53.442 53.050 -0.023 0.000 0.911 114 N CB -0.162 38.318 38.487 -0.012 0.000 0.964 114 N HN 0.111 nan 8.380 nan 0.000 0.447 115 A N 0.338 122.973 122.820 -0.309 0.000 2.014 115 A HA -0.039 4.282 4.320 0.001 0.000 0.218 115 A C 0.148 177.513 177.584 -0.365 0.000 1.163 115 A CA 0.627 52.355 52.037 -0.515 0.000 0.652 115 A CB -0.237 18.045 19.000 -1.197 0.000 0.808 115 A HN 0.193 nan 8.150 nan 0.000 0.449 116 Y N -1.407 118.805 120.300 -0.146 0.000 2.359 116 Y HA 0.329 4.880 4.550 0.001 0.000 0.330 116 Y C 0.006 175.942 175.900 0.060 0.000 1.143 116 Y CA -0.352 57.714 58.100 -0.056 0.000 1.318 116 Y CB 0.122 38.545 38.460 -0.061 0.000 1.234 116 Y HN 0.293 nan 8.280 nan 0.000 0.522 117 Y N 5.309 125.704 120.300 0.158 0.000 2.383 117 Y HA 0.341 4.892 4.550 0.001 0.000 0.344 117 Y C -1.279 174.754 175.900 0.222 0.000 0.986 117 Y CA -1.223 56.959 58.100 0.138 0.000 1.175 117 Y CB 0.186 38.691 38.460 0.074 0.000 1.152 117 Y HN 0.595 nan 8.280 nan 0.000 0.511 118 F N 8.302 128.008 119.950 -0.407 0.000 2.902 118 F HA 0.534 5.062 4.527 0.001 0.000 0.368 118 F C -1.306 174.242 175.800 -0.420 0.000 1.202 118 F CA -0.889 56.929 58.000 -0.302 0.000 1.109 118 F CB 0.299 39.171 39.000 -0.212 0.000 1.418 118 F HN 0.442 nan 8.300 nan 0.000 0.527 119 R N 2.704 123.080 120.500 -0.206 0.000 2.725 119 R HA 0.566 4.907 4.340 0.001 0.000 0.277 119 R C -0.752 175.481 176.300 -0.111 0.000 0.987 119 R CA -0.607 55.316 56.100 -0.295 0.000 0.901 119 R CB 2.103 32.167 30.300 -0.392 0.000 1.207 119 R HN 0.672 nan 8.270 nan 0.000 0.463 120 T N -1.661 112.797 114.554 -0.160 0.000 2.843 120 T HA 0.603 4.954 4.350 0.001 0.000 0.302 120 T C -0.711 173.931 174.700 -0.097 0.000 1.232 120 T CA -0.778 61.261 62.100 -0.101 0.000 1.009 120 T CB 1.400 70.194 68.868 -0.123 0.000 1.254 120 T HN 0.239 nan 8.240 nan 0.000 0.504 121 I N 3.053 123.588 120.570 -0.058 0.000 2.390 121 I HA 0.431 4.602 4.170 0.001 0.000 0.283 121 I C -2.493 173.572 176.117 -0.087 0.000 1.016 121 I CA -2.808 58.471 61.300 -0.035 0.000 1.151 121 I CB 1.182 39.181 38.000 -0.002 0.000 1.293 121 I HN 0.518 nan 8.210 nan 0.000 0.458 122 P HA 0.297 nan 4.420 nan 0.000 0.284 122 P C -0.519 176.473 177.300 -0.514 0.000 1.253 122 P CA -0.200 62.689 63.100 -0.352 0.000 0.800 122 P CB 1.353 32.859 31.700 -0.323 0.000 0.961 123 T N 3.508 117.700 114.554 -0.603 0.000 2.797 123 T HA 0.566 4.917 4.350 0.001 0.000 0.279 123 T C -0.428 173.829 174.700 -0.739 0.000 0.991 123 T CA 0.021 61.827 62.100 -0.490 0.000 0.979 123 T CB 0.178 68.904 68.868 -0.236 0.000 0.943 123 T HN 0.125 nan 8.240 nan 0.000 0.444 124 F N 1.473 121.297 119.950 -0.209 0.000 2.492 124 F HA 0.568 5.096 4.527 0.001 0.000 0.327 124 F C 0.611 176.302 175.800 -0.182 0.000 1.079 124 F CA -1.186 56.656 58.000 -0.264 0.000 0.967 124 F CB 1.559 40.335 39.000 -0.373 0.000 1.169 124 F HN 0.446 nan 8.300 nan 0.000 0.472 125 E N 1.293 121.513 120.200 0.033 0.000 2.218 125 E HA 0.529 4.879 4.350 0.001 0.000 0.263 125 E C -1.364 174.990 176.600 -0.409 0.000 0.879 125 E CA -0.559 55.785 56.400 -0.092 0.000 0.762 125 E CB 1.586 31.351 29.700 0.108 0.000 1.166 125 E HN 0.769 nan 8.360 nan 0.000 0.415 126 T N 0.708 114.877 114.554 -0.641 0.000 2.901 126 T HA 0.447 4.797 4.350 0.001 0.000 0.293 126 T C -0.518 173.609 174.700 -0.955 0.000 1.084 126 T CA -0.607 61.039 62.100 -0.757 0.000 1.008 126 T CB 0.765 69.457 68.868 -0.294 0.000 1.170 126 T HN 0.442 nan 8.240 nan 0.000 0.509 127 Y N 0.033 120.351 120.300 0.030 0.000 2.721 127 Y HA 0.652 5.203 4.550 0.001 0.000 0.251 127 Y C 0.678 176.608 175.900 0.050 0.000 1.136 127 Y CA -0.862 57.255 58.100 0.030 0.000 1.142 127 Y CB 0.535 38.998 38.460 0.005 0.000 1.212 127 Y HN 0.866 nan 8.280 nan 0.000 0.565 128 S N -0.470 115.311 115.700 0.136 0.000 2.543 128 S HA 0.386 4.857 4.470 0.001 0.000 0.273 128 S C -2.626 172.028 174.600 0.091 0.000 1.152 128 S CA -1.206 57.076 58.200 0.136 0.000 0.910 128 S CB 1.752 65.077 63.200 0.208 0.000 1.105 128 S HN -0.131 nan 8.310 nan 0.000 0.465 129 P HA -0.105 nan 4.420 nan 0.000 0.218 129 P C 1.184 178.492 177.300 0.014 0.000 1.146 129 P CA 1.005 64.129 63.100 0.041 0.000 0.820 129 P CB 0.156 31.874 31.700 0.030 0.000 0.778 130 K N -1.333 119.020 120.400 -0.079 0.000 2.148 130 K HA -0.133 4.188 4.320 0.001 0.000 0.204 130 K C 0.696 177.080 176.600 -0.360 0.000 1.050 130 K CA 1.248 57.365 56.287 -0.283 0.000 0.942 130 K CB -0.115 32.073 32.500 -0.519 0.000 0.724 130 K HN 0.188 nan 8.250 nan 0.000 0.446 131 Y N -0.239 120.117 120.300 0.093 0.000 2.584 131 Y HA 0.216 4.767 4.550 0.001 0.000 0.254 131 Y C 1.202 176.948 175.900 -0.257 0.000 1.177 131 Y CA -0.437 57.597 58.100 -0.110 0.000 1.216 131 Y CB 0.723 39.067 38.460 -0.194 0.000 1.172 131 Y HN -0.170 nan 8.280 nan 0.000 0.529 132 K N 0.856 121.281 120.400 0.043 0.000 2.283 132 K HA -0.134 4.186 4.320 0.001 0.000 0.202 132 K C 1.780 178.441 176.600 0.101 0.000 1.048 132 K CA 0.909 57.218 56.287 0.037 0.000 0.948 132 K CB -0.490 32.053 32.500 0.071 0.000 0.742 132 K HN 0.654 nan 8.250 nan 0.000 0.458 133 W N 0.469 121.863 121.300 0.157 0.000 2.364 133 W HA -0.134 4.527 4.660 0.001 0.000 0.281 133 W C 1.273 178.033 176.519 0.401 0.000 1.219 133 W CA 0.433 57.942 57.345 0.273 0.000 1.220 133 W CB -0.995 28.588 29.460 0.205 0.000 1.127 133 W HN -0.062 nan 8.180 nan 0.000 0.556 134 M N 0.558 119.847 119.600 -0.519 0.000 2.394 134 M HA -0.063 4.417 4.480 0.001 0.000 0.264 134 M C 1.998 178.363 176.300 0.108 0.000 1.073 134 M CA 1.455 56.477 55.300 -0.464 0.000 1.111 134 M CB -0.310 31.679 32.600 -1.018 0.000 1.401 134 M HN -0.071 nan 8.290 nan 0.000 0.448 135 M N -0.690 118.963 119.600 0.088 0.000 2.561 135 M HA 0.025 4.506 4.480 0.001 0.000 0.238 135 M C 0.397 176.813 176.300 0.193 0.000 1.131 135 M CA 0.564 55.946 55.300 0.137 0.000 1.046 135 M CB 0.028 32.656 32.600 0.046 0.000 1.532 135 M HN 0.190 nan 8.290 nan 0.000 0.497 136 N N -0.227 118.640 118.700 0.279 0.000 2.299 136 N HA 0.181 4.922 4.740 0.001 0.000 0.246 136 N C -0.704 174.825 175.510 0.031 0.000 1.254 136 N CA 0.091 53.237 53.050 0.159 0.000 0.879 136 N CB 0.892 39.446 38.487 0.111 0.000 1.214 136 N HN 0.339 nan 8.380 nan 0.000 0.510 137 H N -0.061 119.173 119.070 0.274 0.000 2.928 137 H HA 0.370 4.927 4.556 0.002 0.000 0.371 137 H C -0.251 175.176 175.328 0.164 0.000 1.186 137 H CA -0.595 55.539 56.048 0.143 0.000 1.134 137 H CB 2.465 32.230 29.762 0.005 0.000 1.824 137 H HN -0.132 nan 8.280 nan 0.000 0.554 138 I N 2.105 122.758 120.570 0.137 0.000 2.472 138 I HA 0.196 4.367 4.170 0.001 0.000 0.290 138 I C -0.157 175.946 176.117 -0.022 0.000 1.016 138 I CA 0.136 61.525 61.300 0.148 0.000 1.348 138 I CB 0.009 38.067 38.000 0.097 0.000 1.417 138 I HN 0.353 nan 8.210 nan 0.000 0.521 139 F N 3.903 123.967 119.950 0.190 0.000 2.588 139 F HA 0.619 5.147 4.527 0.001 0.000 0.314 139 F C -0.107 175.754 175.800 0.101 0.000 1.069 139 F CA -0.844 57.279 58.000 0.206 0.000 0.931 139 F CB 2.097 41.292 39.000 0.325 0.000 1.260 139 F HN -0.019 nan 8.300 nan 0.000 0.465 140 V N 1.407 121.484 119.914 0.272 0.000 2.735 140 V HA 0.445 4.566 4.120 0.001 0.000 0.310 140 V C -1.167 174.952 176.094 0.042 0.000 1.061 140 V CA -0.937 61.415 62.300 0.087 0.000 0.913 140 V CB 2.055 33.864 31.823 -0.023 0.000 1.005 140 V HN 0.936 nan 8.190 nan 0.000 0.428 141 C N 5.285 124.488 119.300 -0.162 0.000 2.345 141 C HA 0.705 5.166 4.460 0.001 0.000 0.323 141 C C 0.113 174.885 174.990 -0.363 0.000 1.276 141 C CA -0.476 58.291 59.018 -0.419 0.000 1.543 141 C CB -0.466 26.812 27.740 -0.770 0.000 2.211 141 C HN 0.969 nan 8.230 nan 0.000 0.493 142 C N 5.466 124.591 119.300 -0.292 0.000 2.273 142 C HA 0.817 5.278 4.460 0.001 0.000 0.328 142 C C 0.730 175.463 174.990 -0.427 0.000 1.275 142 C CA -0.143 58.691 59.018 -0.307 0.000 1.704 142 C CB -0.463 27.201 27.740 -0.126 0.000 2.326 142 C HN 1.076 nan 8.230 nan 0.000 0.517 143 A N 3.430 125.863 122.820 -0.645 0.000 2.384 143 A HA 0.996 5.317 4.320 0.001 0.000 0.312 143 A C -0.242 177.019 177.584 -0.537 0.000 1.113 143 A CA -0.336 51.196 52.037 -0.842 0.000 0.779 143 A CB 1.321 19.282 19.000 -1.730 0.000 1.307 143 A HN 1.039 nan 8.150 nan 0.000 0.436 144 S N -0.021 115.530 115.700 -0.248 0.000 2.671 144 S HA 0.840 5.311 4.470 0.001 0.000 0.277 144 S C -0.626 174.039 174.600 0.108 0.000 1.165 144 S CA -0.977 57.258 58.200 0.059 0.000 0.822 144 S CB 1.327 64.543 63.200 0.028 0.000 1.150 144 S HN 0.736 nan 8.310 nan 0.000 0.479 149 N N -0.528 118.187 118.700 0.025 0.000 3.227 149 N HA 0.243 4.984 4.740 0.001 0.000 0.241 149 N C -1.933 173.590 175.510 0.022 0.000 1.480 149 N CA -0.387 52.674 53.050 0.018 0.000 0.886 149 N CB 2.112 40.609 38.487 0.017 0.000 1.406 149 N HN -0.069 nan 8.380 nan 0.000 0.514 150 V N 1.289 121.211 119.914 0.014 0.000 2.459 150 V HA 0.571 4.691 4.120 0.001 0.000 0.295 150 V C -1.024 175.061 176.094 -0.015 0.000 1.029 150 V CA -0.620 61.690 62.300 0.017 0.000 0.874 150 V CB 1.301 33.154 31.823 0.049 0.000 0.985 150 V HN 0.529 nan 8.190 nan 0.000 0.438 151 L N 7.880 129.081 121.223 -0.037 0.000 2.264 151 L HA 0.621 4.962 4.340 0.001 0.000 0.289 151 L C -0.877 175.912 176.870 -0.134 0.000 1.044 151 L CA 0.144 54.955 54.840 -0.049 0.000 0.807 151 L CB 1.054 43.094 42.059 -0.031 0.000 1.192 151 L HN 0.651 nan 8.230 nan 0.000 0.425 152 L N 5.541 126.699 121.223 -0.108 0.000 2.313 152 L HA 0.548 4.889 4.340 0.001 0.000 0.283 152 L C -0.268 176.481 176.870 -0.202 0.000 1.013 152 L CA -0.621 54.075 54.840 -0.240 0.000 0.816 152 L CB 1.439 43.391 42.059 -0.178 0.000 1.236 152 L HN 0.529 nan 8.230 nan 0.000 0.419 153 K N 3.174 123.375 120.400 -0.331 0.000 2.274 153 K HA 0.566 4.887 4.320 0.001 0.000 0.262 153 K C -1.289 174.973 176.600 -0.563 0.000 0.961 153 K CA -0.323 55.760 56.287 -0.341 0.000 0.833 153 K CB 1.634 33.988 32.500 -0.243 0.000 1.102 153 K HN 0.230 nan 8.250 nan 0.000 0.436 154 F N 2.553 122.089 119.950 -0.691 0.000 2.436 154 F HA 0.371 4.899 4.527 0.001 0.000 0.340 154 F C -0.442 175.032 175.800 -0.544 0.000 1.113 154 F CA -0.534 57.121 58.000 -0.574 0.000 1.022 154 F CB 0.954 39.361 39.000 -0.987 0.000 1.128 154 F HN 0.379 nan 8.300 nan 0.000 0.466 155 Y N 2.302 122.689 120.300 0.146 0.000 2.361 155 Y HA 0.312 4.862 4.550 0.001 0.000 0.337 155 Y C -0.105 175.914 175.900 0.198 0.000 0.965 155 Y CA -1.197 56.986 58.100 0.137 0.000 1.091 155 Y CB 1.709 40.142 38.460 -0.044 0.000 1.182 155 Y HN 0.377 nan 8.280 nan 0.000 0.450 156 K N 4.390 124.925 120.400 0.225 0.000 2.258 156 K HA 0.332 4.653 4.320 0.001 0.000 0.284 156 K C -0.791 175.790 176.600 -0.032 0.000 1.051 156 K CA -0.447 55.710 56.287 -0.216 0.000 0.923 156 K CB 0.521 32.899 32.500 -0.203 0.000 1.046 156 K HN 0.605 nan 8.250 nan 0.000 0.474 157 I N 3.695 124.213 120.570 -0.087 0.000 2.396 157 I HA 0.044 4.215 4.170 0.001 0.000 0.289 157 I C 0.605 176.759 176.117 0.061 0.000 1.056 157 I CA 0.099 61.427 61.300 0.047 0.000 1.365 157 I CB 0.872 38.896 38.000 0.040 0.000 1.407 157 I HN 0.592 nan 8.210 nan 0.000 0.509 158 S N 0.000 115.747 115.700 0.078 0.000 2.498 158 S HA 0.000 4.471 4.470 0.001 0.000 0.327 158 S CA 0.000 58.242 58.200 0.070 0.000 1.107 158 S CB 0.000 63.216 63.200 0.027 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517