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 1uw9_1_M DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 2.967 122.606 119.600 0.065 0.000 2.423 2 M HA 0.616 5.096 4.480 -0.000 0.000 0.335 2 M C -0.521 175.845 176.300 0.110 0.000 1.177 2 M CA -0.810 54.537 55.300 0.078 0.000 1.038 2 M CB 1.691 34.346 32.600 0.092 0.000 1.641 2 M HN 0.401 nan 8.290 nan 0.000 0.455 3 V N 2.275 122.247 119.914 0.097 0.000 2.370 3 V HA 0.272 4.392 4.120 -0.000 0.000 0.283 3 V C -0.436 175.755 176.094 0.161 0.000 1.023 3 V CA -0.877 61.496 62.300 0.121 0.000 0.857 3 V CB 1.663 33.528 31.823 0.069 0.000 0.985 3 V HN 0.805 nan 8.190 nan 0.000 0.443 4 W N 4.420 125.733 121.300 0.021 0.000 2.368 4 W HA 0.145 4.805 4.660 -0.000 0.000 0.316 4 W C 0.516 177.046 176.519 0.019 0.000 1.375 4 W CA 0.091 57.453 57.345 0.028 0.000 1.261 4 W CB 1.180 30.666 29.460 0.044 0.000 1.298 4 W HN 0.604 nan 8.180 nan 0.000 0.539 5 T N 7.961 122.316 114.554 -0.332 0.000 2.851 5 T HA 0.118 4.468 4.350 -0.000 0.000 0.298 5 T C -0.988 173.638 174.700 -0.123 0.000 0.977 5 T CA -1.317 60.665 62.100 -0.197 0.000 1.126 5 T CB 1.323 70.052 68.868 -0.231 0.000 0.916 5 T HN 0.384 nan 8.240 nan 0.000 0.529 6 P HA 0.156 nan 4.420 nan 0.000 0.245 6 P C -0.209 177.080 177.300 -0.018 0.000 1.206 6 P CA 0.127 63.240 63.100 0.022 0.000 0.781 6 P CB 0.241 31.965 31.700 0.040 0.000 0.994 7 V N 0.446 120.328 119.914 -0.053 0.000 2.815 7 V HA 0.313 4.433 4.120 -0.000 0.000 0.314 7 V C -0.053 175.988 176.094 -0.088 0.000 1.064 7 V CA -0.927 61.339 62.300 -0.057 0.000 0.952 7 V CB 1.566 33.357 31.823 -0.053 0.000 1.020 7 V HN -0.175 nan 8.190 nan 0.000 0.439 8 N N 2.656 121.309 118.700 -0.078 0.000 2.415 8 N HA 0.258 4.998 4.740 -0.000 0.000 0.246 8 N C 0.036 175.525 175.510 -0.035 0.000 1.078 8 N CA 0.042 53.067 53.050 -0.042 0.000 0.942 8 N CB 0.105 38.576 38.487 -0.027 0.000 1.140 8 N HN 0.774 nan 8.380 nan 0.000 0.501 9 N N 1.736 120.422 118.700 -0.022 0.000 2.571 9 N HA 0.040 4.780 4.740 -0.000 0.000 0.298 9 N C -0.762 174.780 175.510 0.055 0.000 1.671 9 N CA -0.315 52.724 53.050 -0.018 0.000 0.900 9 N CB 0.226 38.644 38.487 -0.116 0.000 1.365 9 N HN 0.252 nan 8.380 nan 0.000 0.493 10 K N 0.986 121.438 120.400 0.086 0.000 2.382 10 K HA 0.116 4.436 4.320 -0.000 0.000 0.275 10 K C 0.306 177.032 176.600 0.210 0.000 1.009 10 K CA 0.278 56.602 56.287 0.061 0.000 0.970 10 K CB 0.949 33.389 32.500 -0.099 0.000 0.934 10 K HN 0.240 nan 8.250 nan 0.000 0.479 11 M N 1.215 120.917 119.600 0.169 0.000 2.872 11 M HA 0.386 4.866 4.480 -0.000 0.000 0.290 11 M C -0.066 176.375 176.300 0.236 0.000 1.180 11 M CA -0.536 54.884 55.300 0.201 0.000 0.839 11 M CB 0.434 33.114 32.600 0.132 0.000 1.667 11 M HN 0.516 nan 8.290 nan 0.000 0.512 12 F N 0.449 120.497 119.950 0.164 0.000 2.538 12 F HA 0.185 4.712 4.527 0.000 0.000 0.390 12 F C 0.264 176.100 175.800 0.060 0.000 1.448 12 F CA -0.053 58.012 58.000 0.108 0.000 1.115 12 F CB 0.484 39.539 39.000 0.092 0.000 1.268 12 F HN 0.533 nan 8.300 nan 0.000 0.515 13 E N -0.941 119.348 120.200 0.148 0.000 3.365 13 E HA -0.255 4.095 4.350 -0.000 0.000 0.286 13 E C 0.038 176.700 176.600 0.103 0.000 1.466 13 E CA 1.241 57.688 56.400 0.079 0.000 1.995 13 E CB -1.090 28.592 29.700 -0.030 0.000 1.981 13 E HN 0.181 nan 8.360 nan 0.000 0.495 14 T N 1.017 115.551 114.554 -0.033 0.000 2.871 14 T HA 0.215 4.565 4.350 -0.000 0.000 0.296 14 T C 0.912 175.542 174.700 -0.116 0.000 0.998 14 T CA 1.252 63.221 62.100 -0.218 0.000 1.162 14 T CB -0.559 68.025 68.868 -0.472 0.000 0.947 14 T HN 0.443 nan 8.240 nan 0.000 0.536 15 F N 0.142 120.163 119.950 0.119 0.000 2.544 15 F HA -0.311 4.216 4.527 0.000 0.000 0.389 15 F C 1.974 177.857 175.800 0.139 0.000 0.588 15 F CA 0.414 58.462 58.000 0.079 0.000 1.461 15 F CB -2.144 36.825 39.000 -0.051 0.000 1.995 15 F HN 0.660 nan 8.300 nan 0.000 0.282 16 S N -1.081 114.834 115.700 0.359 0.000 2.561 16 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 16 S C 0.850 175.562 174.600 0.186 0.000 0.977 16 S CA 0.871 59.234 58.200 0.271 0.000 0.926 16 S CB -0.363 62.999 63.200 0.270 0.000 0.769 16 S HN 0.527 nan 8.310 nan 0.000 0.533 17 Y N 1.466 121.892 120.300 0.209 0.000 2.457 17 Y HA 0.483 5.033 4.550 -0.000 0.000 0.263 17 Y C 0.794 176.800 175.900 0.177 0.000 1.164 17 Y CA -0.575 57.651 58.100 0.209 0.000 1.274 17 Y CB -0.081 38.482 38.460 0.171 0.000 1.097 17 Y HN 0.212 nan 8.280 nan 0.000 0.523 18 L N 0.345 121.724 121.223 0.261 0.000 2.400 18 L HA 0.399 4.739 4.340 -0.000 0.000 0.264 18 L C -2.035 174.902 176.870 0.113 0.000 1.061 18 L CA -2.301 52.631 54.840 0.154 0.000 0.799 18 L CB 0.303 42.411 42.059 0.081 0.000 1.240 18 L HN -0.160 nan 8.230 nan 0.000 0.461 19 P HA 0.106 nan 4.420 nan 0.000 0.268 19 P C -2.472 174.851 177.300 0.039 0.000 1.208 19 P CA -0.739 62.398 63.100 0.061 0.000 0.777 19 P CB -0.318 31.402 31.700 0.035 0.000 0.875 20 P HA 0.003 nan 4.420 nan 0.000 0.264 20 P C -0.360 176.932 177.300 -0.015 0.000 1.183 20 P CA 0.458 63.573 63.100 0.026 0.000 0.763 20 P CB 0.195 31.921 31.700 0.043 0.000 0.807 21 L N 2.524 123.721 121.223 -0.043 0.000 2.455 21 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 21 L C 1.475 178.315 176.870 -0.050 0.000 1.174 21 L CA -0.203 54.582 54.840 -0.090 0.000 0.869 21 L CB -0.098 41.869 42.059 -0.154 0.000 1.130 21 L HN 0.470 nan 8.230 nan 0.000 0.474 22 T N -1.962 112.558 114.554 -0.057 0.000 2.766 22 T HA 0.046 4.396 4.350 -0.000 0.000 0.295 22 T C 0.827 175.511 174.700 -0.027 0.000 1.024 22 T CA -0.782 61.297 62.100 -0.034 0.000 1.018 22 T CB 1.033 69.880 68.868 -0.035 0.000 1.002 22 T HN 0.504 nan 8.240 nan 0.000 0.532 23 D N -0.035 120.358 120.400 -0.013 0.000 2.149 23 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 23 D C 1.858 178.156 176.300 -0.003 0.000 0.990 23 D CA 1.399 55.399 54.000 -0.001 0.000 0.839 23 D CB -0.242 40.558 40.800 -0.000 0.000 0.948 23 D HN 0.877 nan 8.370 nan 0.000 0.460 24 E N 0.391 120.582 120.200 -0.016 0.000 2.110 24 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 24 E C 1.945 178.522 176.600 -0.038 0.000 0.988 24 E CA 0.878 57.265 56.400 -0.020 0.000 0.804 24 E CB 0.135 29.820 29.700 -0.025 0.000 0.745 24 E HN 0.312 nan 8.360 nan 0.000 0.458 25 Q N 0.025 119.784 119.800 -0.068 0.000 2.079 25 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 25 Q C 2.296 178.219 176.000 -0.127 0.000 0.974 25 Q CA 1.275 57.001 55.803 -0.128 0.000 0.840 25 Q CB -0.003 28.627 28.738 -0.180 0.000 0.898 25 Q HN 0.391 nan 8.270 nan 0.000 0.430 26 I N 0.615 121.153 120.570 -0.054 0.000 2.179 26 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 26 I C 2.436 178.615 176.117 0.104 0.000 1.088 26 I CA 1.012 62.350 61.300 0.063 0.000 1.357 26 I CB -0.424 37.660 38.000 0.140 0.000 1.051 26 I HN 0.162 nan 8.210 nan 0.000 0.409 27 A N 0.761 123.616 122.820 0.059 0.000 1.908 27 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 27 A C 2.531 180.153 177.584 0.063 0.000 1.181 27 A CA 2.014 54.087 52.037 0.061 0.000 0.627 27 A CB -0.888 18.132 19.000 0.034 0.000 0.818 27 A HN 0.455 nan 8.150 nan 0.000 0.445 28 A N -1.289 121.547 122.820 0.028 0.000 1.933 28 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 28 A C 2.108 179.739 177.584 0.077 0.000 1.175 28 A CA 1.668 53.720 52.037 0.025 0.000 0.628 28 A CB -0.416 18.563 19.000 -0.035 0.000 0.814 28 A HN 0.499 nan 8.150 nan 0.000 0.444 29 Q N -0.289 119.559 119.800 0.080 0.000 2.119 29 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 29 Q C 2.322 178.522 176.000 0.333 0.000 0.972 29 Q CA 1.536 57.466 55.803 0.210 0.000 0.847 29 Q CB -0.800 28.052 28.738 0.189 0.000 0.903 29 Q HN 0.498 nan 8.270 nan 0.000 0.433 30 V N 1.824 121.893 119.914 0.258 0.000 2.358 30 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 30 V C 1.731 177.923 176.094 0.163 0.000 1.047 30 V CA 1.848 64.271 62.300 0.206 0.000 1.035 30 V CB -0.547 31.364 31.823 0.146 0.000 0.658 30 V HN 0.225 nan 8.190 nan 0.000 0.452 31 D N -0.818 119.666 120.400 0.140 0.000 2.123 31 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 31 D C 1.938 178.313 176.300 0.125 0.000 0.992 31 D CA 1.576 55.638 54.000 0.104 0.000 0.833 31 D CB -0.307 40.544 40.800 0.085 0.000 0.954 31 D HN 0.563 nan 8.370 nan 0.000 0.455 32 Y N 1.370 121.704 120.300 0.057 0.000 2.181 32 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 32 Y C 2.215 178.135 175.900 0.034 0.000 1.146 32 Y CA 1.112 59.246 58.100 0.055 0.000 1.164 32 Y CB -0.433 38.111 38.460 0.139 0.000 0.982 32 Y HN -0.076 nan 8.280 nan 0.000 0.515 33 I N -1.214 119.451 120.570 0.158 0.000 2.127 33 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 33 I C 2.249 178.315 176.117 -0.086 0.000 1.075 33 I CA 1.613 62.997 61.300 0.141 0.000 1.334 33 I CB -0.717 37.427 38.000 0.240 0.000 1.040 33 I HN 0.055 nan 8.210 nan 0.000 0.405 34 V N 0.962 120.853 119.914 -0.040 0.000 2.358 34 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 34 V C 2.715 178.710 176.094 -0.164 0.000 1.047 34 V CA 1.873 64.132 62.300 -0.068 0.000 1.035 34 V CB -1.049 30.767 31.823 -0.010 0.000 0.658 34 V HN 0.508 nan 8.190 nan 0.000 0.452 35 A N 0.196 122.906 122.820 -0.185 0.000 1.978 35 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 35 A C 1.961 179.316 177.584 -0.382 0.000 1.170 35 A CA 2.064 53.970 52.037 -0.219 0.000 0.636 35 A CB -0.541 18.366 19.000 -0.156 0.000 0.810 35 A HN 0.624 nan 8.150 nan 0.000 0.448 36 N N -1.215 117.075 118.700 -0.683 0.000 2.336 36 N HA 0.122 4.862 4.740 -0.000 0.000 0.189 36 N C 1.033 176.015 175.510 -0.880 0.000 1.113 36 N CA 0.878 53.304 53.050 -1.041 0.000 0.858 36 N CB 0.405 37.581 38.487 -2.186 0.000 0.970 36 N HN 0.617 nan 8.380 nan 0.000 0.471 37 G N 0.756 109.254 108.800 -0.504 0.000 2.160 37 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 37 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 37 G C -0.187 174.667 174.900 -0.077 0.000 1.008 37 G CA -0.157 44.805 45.100 -0.230 0.000 0.724 37 G HN 0.204 nan 8.290 nan 0.000 0.514 38 W N -0.546 120.746 121.300 -0.014 0.000 2.183 38 W HA 0.657 5.317 4.660 0.000 0.000 0.348 38 W C 0.811 177.351 176.519 0.034 0.000 1.257 38 W CA -1.549 55.804 57.345 0.014 0.000 1.324 38 W CB 0.179 29.626 29.460 -0.022 0.000 1.144 38 W HN 0.061 nan 8.180 nan 0.000 0.622 39 I N 4.036 124.799 120.570 0.322 0.000 2.291 39 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 39 I C -1.957 174.216 176.117 0.094 0.000 1.050 39 I CA -1.866 59.547 61.300 0.187 0.000 1.245 39 I CB 0.477 38.607 38.000 0.217 0.000 1.405 39 I HN -0.191 nan 8.210 nan 0.000 0.478 40 P HA 0.148 nan 4.420 nan 0.000 0.271 40 P C -0.743 176.543 177.300 -0.023 0.000 1.218 40 P CA -0.382 62.716 63.100 -0.003 0.000 0.780 40 P CB 0.967 32.685 31.700 0.029 0.000 0.901 41 C N 3.200 122.468 119.300 -0.052 0.000 3.171 41 C HA 0.576 5.036 4.460 -0.000 0.000 0.336 41 C C -1.453 173.557 174.990 0.034 0.000 1.198 41 C CA -0.519 58.519 59.018 0.033 0.000 1.319 41 C CB 0.280 28.105 27.740 0.141 0.000 1.682 41 C HN 0.452 nan 8.230 nan 0.000 0.497 42 L N 3.746 125.066 121.223 0.161 0.000 2.334 42 L HA 0.703 5.043 4.340 -0.000 0.000 0.276 42 L C -0.183 176.868 176.870 0.301 0.000 1.014 42 L CA -0.154 54.792 54.840 0.177 0.000 0.815 42 L CB 1.677 43.836 42.059 0.165 0.000 1.268 42 L HN 0.670 nan 8.230 nan 0.000 0.428 43 E N 2.309 122.681 120.200 0.288 0.000 2.340 43 E HA 0.625 4.975 4.350 -0.000 0.000 0.273 43 E C -1.583 175.351 176.600 0.556 0.000 0.891 43 E CA -0.648 55.981 56.400 0.383 0.000 0.757 43 E CB 2.951 32.819 29.700 0.280 0.000 1.231 43 E HN 0.383 nan 8.360 nan 0.000 0.439 44 F N -0.611 119.501 119.950 0.270 0.000 2.662 44 F HA 0.919 5.446 4.527 0.000 0.000 0.312 44 F C -1.460 174.135 175.800 -0.341 0.000 1.113 44 F CA -1.055 56.941 58.000 -0.007 0.000 0.951 44 F CB 1.499 40.396 39.000 -0.172 0.000 1.344 44 F HN 0.509 nan 8.300 nan 0.000 0.462 45 A N 1.224 123.677 122.820 -0.611 0.000 2.566 45 A HA 0.558 4.878 4.320 -0.000 0.000 0.297 45 A C -1.071 176.289 177.584 -0.373 0.000 1.059 45 A CA -0.763 50.808 52.037 -0.777 0.000 0.691 45 A CB 1.257 19.286 19.000 -1.618 0.000 1.282 45 A HN 1.030 nan 8.150 nan 0.000 0.401 46 E N 1.536 121.613 120.200 -0.204 0.000 2.408 46 E HA 0.461 4.811 4.350 -0.000 0.000 0.259 46 E C 1.132 177.728 176.600 -0.008 0.000 1.110 46 E CA -0.068 56.306 56.400 -0.043 0.000 0.929 46 E CB 0.890 30.592 29.700 0.003 0.000 0.971 46 E HN 0.925 nan 8.360 nan 0.000 0.438 47 A N 2.663 125.561 122.820 0.130 0.000 1.948 47 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 47 A C 1.599 179.253 177.584 0.117 0.000 1.177 47 A CA 2.043 54.231 52.037 0.251 0.000 0.636 47 A CB -0.702 18.466 19.000 0.280 0.000 0.815 47 A HN 0.754 nan 8.150 nan 0.000 0.449 48 D N -0.569 119.874 120.400 0.071 0.000 2.310 48 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 48 D C 1.098 177.410 176.300 0.020 0.000 0.965 48 D CA 0.857 54.891 54.000 0.057 0.000 0.879 48 D CB 0.041 40.870 40.800 0.048 0.000 0.921 48 D HN 0.338 nan 8.370 nan 0.000 0.510 49 K N -0.191 120.176 120.400 -0.055 0.000 2.455 49 K HA 0.349 4.669 4.320 -0.000 0.000 0.206 49 K C 1.053 177.545 176.600 -0.179 0.000 1.027 49 K CA -0.116 56.114 56.287 -0.095 0.000 1.113 49 K CB 1.358 33.773 32.500 -0.140 0.000 0.850 49 K HN -0.043 nan 8.250 nan 0.000 0.503 50 A N 0.089 122.781 122.820 -0.213 0.000 1.911 50 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 50 A C 0.364 177.825 177.584 -0.205 0.000 1.189 50 A CA 0.796 52.611 52.037 -0.370 0.000 0.639 50 A CB -0.038 18.445 19.000 -0.861 0.000 0.839 50 A HN 0.185 nan 8.150 nan 0.000 0.449 51 Y N -1.610 118.670 120.300 -0.032 0.000 2.420 51 Y HA 0.462 5.012 4.550 -0.000 0.000 0.334 51 Y C 0.479 176.354 175.900 -0.041 0.000 1.094 51 Y CA -0.965 57.079 58.100 -0.093 0.000 1.126 51 Y CB 1.405 39.784 38.460 -0.135 0.000 1.217 51 Y HN -0.091 nan 8.280 nan 0.000 0.462 52 V N 3.786 123.751 119.914 0.085 0.000 2.681 52 V HA 0.016 4.136 4.120 -0.000 0.000 0.306 52 V C 0.117 176.253 176.094 0.070 0.000 1.077 52 V CA 1.015 63.327 62.300 0.020 0.000 1.224 52 V CB -0.143 31.593 31.823 -0.146 0.000 0.879 52 V HN 0.913 nan 8.190 nan 0.000 0.494 53 S N 4.540 120.307 115.700 0.111 0.000 2.720 53 S HA 0.560 5.030 4.470 -0.000 0.000 0.287 53 S C -0.133 174.568 174.600 0.169 0.000 1.168 53 S CA -0.846 57.427 58.200 0.122 0.000 0.832 53 S CB 1.923 65.180 63.200 0.095 0.000 1.166 53 S HN 0.583 nan 8.310 nan 0.000 0.493 54 N N 0.568 119.346 118.700 0.131 0.000 2.170 54 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 54 N C 1.199 176.735 175.510 0.043 0.000 1.218 54 N CA 0.228 53.352 53.050 0.122 0.000 0.889 54 N CB 0.322 38.866 38.487 0.095 0.000 1.083 54 N HN 0.810 nan 8.380 nan 0.000 0.520 55 E N 0.741 120.966 120.200 0.041 0.000 2.110 55 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 55 E C 0.957 177.497 176.600 -0.101 0.000 0.988 55 E CA 1.076 57.466 56.400 -0.017 0.000 0.804 55 E CB -0.332 29.373 29.700 0.007 0.000 0.745 55 E HN -0.047 nan 8.360 nan 0.000 0.458 56 S N 1.249 116.885 115.700 -0.106 0.000 2.442 56 S HA 0.035 4.505 4.470 -0.000 0.000 0.236 56 S C 1.999 176.085 174.600 -0.857 0.000 1.007 56 S CA 0.839 58.851 58.200 -0.313 0.000 0.965 56 S CB -0.238 62.871 63.200 -0.152 0.000 0.773 56 S HN 0.548 nan 8.310 nan 0.000 0.504 57 A N 1.232 123.550 122.820 -0.837 0.000 2.125 57 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 57 A C 1.879 179.111 177.584 -0.587 0.000 1.156 57 A CA 0.632 52.018 52.037 -1.084 0.000 0.671 57 A CB -0.666 18.100 19.000 -0.390 0.000 0.794 57 A HN 0.545 nan 8.150 nan 0.000 0.459 58 I N -0.778 119.571 120.570 -0.369 0.000 2.423 58 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 58 I C 2.080 178.098 176.117 -0.166 0.000 1.151 58 I CA 1.174 62.357 61.300 -0.196 0.000 1.421 58 I CB -0.044 37.880 38.000 -0.127 0.000 1.079 58 I HN 0.318 nan 8.210 nan 0.000 0.431 59 R N -0.455 119.891 120.500 -0.257 0.000 2.310 59 R HA 0.159 4.499 4.340 -0.000 0.000 0.202 59 R C 0.067 176.453 176.300 0.144 0.000 0.933 59 R CA -0.036 56.020 56.100 -0.072 0.000 1.054 59 R CB 0.047 30.313 30.300 -0.056 0.000 0.985 59 R HN 0.239 nan 8.270 nan 0.000 0.489 60 F N -0.455 119.436 119.950 -0.099 0.000 2.399 60 F HA 0.350 4.877 4.527 -0.000 0.000 0.328 60 F C 1.621 177.379 175.800 -0.070 0.000 1.084 60 F CA -1.346 56.591 58.000 -0.106 0.000 1.053 60 F CB 1.138 40.052 39.000 -0.142 0.000 1.209 60 F HN -0.006 nan 8.300 nan 0.000 0.502 61 G N 0.124 108.996 108.800 0.120 0.000 2.679 61 G HA2 0.007 3.967 3.960 -0.000 0.000 0.202 61 G HA3 0.007 3.967 3.960 -0.000 0.000 0.202 61 G C -0.054 174.878 174.900 0.054 0.000 1.566 61 G CA -0.468 44.663 45.100 0.052 0.000 1.074 61 G HN 0.517 nan 8.290 nan 0.000 0.564 62 S N 0.507 116.213 115.700 0.009 0.000 3.324 62 S HA 0.245 4.715 4.470 -0.000 0.000 0.229 62 S C 0.720 175.305 174.600 -0.025 0.000 1.417 62 S CA -0.063 58.141 58.200 0.007 0.000 1.211 62 S CB -0.168 63.031 63.200 -0.001 0.000 1.157 62 S HN 0.820 nan 8.310 nan 0.000 0.491 63 V N -1.227 118.654 119.914 -0.055 0.000 2.991 63 V HA 0.290 4.410 4.120 -0.000 0.000 0.355 63 V C 1.249 177.253 176.094 -0.151 0.000 1.384 63 V CA -0.024 62.182 62.300 -0.157 0.000 1.171 63 V CB -0.229 31.415 31.823 -0.298 0.000 1.190 63 V HN 0.507 nan 8.190 nan 0.000 0.540 64 S N -1.027 114.698 115.700 0.041 0.000 2.561 64 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 64 S C 0.902 175.517 174.600 0.025 0.000 0.977 64 S CA 0.308 58.601 58.200 0.155 0.000 0.926 64 S CB -0.951 62.378 63.200 0.215 0.000 0.769 64 S HN 0.627 nan 8.310 nan 0.000 0.533 65 C N 2.491 121.781 119.300 -0.017 0.000 2.419 65 C HA 0.152 4.612 4.460 -0.000 0.000 0.398 65 C C 1.469 176.418 174.990 -0.067 0.000 1.498 65 C CA 0.029 59.025 59.018 -0.037 0.000 1.494 65 C CB -2.073 25.656 27.740 -0.020 0.000 2.485 65 C HN 0.825 nan 8.230 nan 0.000 0.608 66 L N 2.031 123.170 121.223 -0.140 0.000 4.179 66 L HA -0.242 4.098 4.340 -0.000 0.000 0.418 66 L C -0.001 176.723 176.870 -0.243 0.000 1.168 66 L CA 0.468 55.224 54.840 -0.140 0.000 0.972 66 L CB -1.698 40.369 42.059 0.013 0.000 2.005 66 L HN 0.825 nan 8.230 nan 0.000 0.935 67 Y N 0.307 120.324 120.300 -0.473 0.000 2.328 67 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 67 Y C -0.186 175.333 175.900 -0.635 0.000 1.008 67 Y CA -0.498 57.417 58.100 -0.308 0.000 1.129 67 Y CB 0.704 39.180 38.460 0.028 0.000 1.185 67 Y HN 0.011 nan 8.280 nan 0.000 0.476 68 Y N 3.375 123.317 120.300 -0.597 0.000 2.504 68 Y HA 0.291 4.841 4.550 0.000 0.000 0.344 68 Y C -0.397 175.191 175.900 -0.519 0.000 1.023 68 Y CA -1.508 56.385 58.100 -0.345 0.000 1.020 68 Y CB 1.277 39.639 38.460 -0.162 0.000 1.282 68 Y HN 0.532 nan 8.280 nan 0.000 0.454 69 D N 2.036 122.416 120.400 -0.033 0.000 2.344 69 D HA 0.097 4.737 4.640 -0.000 0.000 0.244 69 D C -0.027 176.305 176.300 0.054 0.000 1.134 69 D CA 0.344 54.360 54.000 0.026 0.000 0.930 69 D CB 0.636 41.516 40.800 0.134 0.000 1.175 69 D HN 0.698 nan 8.370 nan 0.000 0.437 70 N N 0.251 119.003 118.700 0.087 0.000 2.878 70 N HA -0.187 4.553 4.740 -0.000 0.000 0.247 70 N C 0.923 176.523 175.510 0.150 0.000 1.021 70 N CA 0.579 53.718 53.050 0.149 0.000 0.873 70 N CB -0.857 37.711 38.487 0.135 0.000 1.128 70 N HN 0.475 nan 8.380 nan 0.000 0.571 71 R N -0.598 119.899 120.500 -0.004 0.000 2.062 71 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 71 R C 0.152 176.375 176.300 -0.128 0.000 1.128 71 R CA 0.901 56.908 56.100 -0.154 0.000 0.960 71 R CB -0.089 30.040 30.300 -0.286 0.000 0.855 71 R HN 0.175 nan 8.270 nan 0.000 0.432 72 Y N -0.129 120.199 120.300 0.047 0.000 2.442 72 Y HA -0.084 4.466 4.550 -0.000 0.000 0.330 72 Y C 0.391 176.458 175.900 0.278 0.000 1.129 72 Y CA -0.237 57.914 58.100 0.086 0.000 1.365 72 Y CB 0.224 38.719 38.460 0.058 0.000 1.233 72 Y HN 0.011 nan 8.280 nan 0.000 0.529 73 W N 0.341 121.694 121.300 0.088 0.000 3.052 73 W HA 0.478 5.138 4.660 -0.000 0.000 0.366 73 W C -0.360 176.063 176.519 -0.160 0.000 1.438 73 W CA -1.343 55.962 57.345 -0.066 0.000 1.266 73 W CB 0.249 29.659 29.460 -0.084 0.000 1.720 73 W HN 0.131 nan 8.180 nan 0.000 0.657 74 T N 2.363 116.793 114.554 -0.207 0.000 2.806 74 T HA 0.314 4.664 4.350 -0.000 0.000 0.290 74 T C 0.031 174.547 174.700 -0.308 0.000 0.966 74 T CA -0.549 61.282 62.100 -0.448 0.000 1.060 74 T CB 0.532 68.812 68.868 -0.979 0.000 0.927 74 T HN 0.202 nan 8.240 nan 0.000 0.485 75 M N 4.301 123.873 119.600 -0.046 0.000 2.217 75 M HA 0.169 4.649 4.480 -0.000 0.000 0.352 75 M C -0.384 176.131 176.300 0.358 0.000 1.376 75 M CA -0.418 54.974 55.300 0.152 0.000 1.107 75 M CB 0.459 33.124 32.600 0.108 0.000 1.723 75 M HN 0.689 nan 8.290 nan 0.000 0.461 76 W N 8.763 130.259 121.300 0.327 0.000 2.437 76 W HA 0.169 4.829 4.660 -0.000 0.000 0.312 76 W C -0.040 176.590 176.519 0.184 0.000 1.242 76 W CA -0.182 57.367 57.345 0.340 0.000 1.340 76 W CB 0.453 30.069 29.460 0.259 0.000 1.327 76 W HN 0.897 nan 8.180 nan 0.000 0.476 77 K N 1.902 122.069 120.400 -0.389 0.000 1.699 77 K HA -0.307 4.013 4.320 -0.000 0.000 0.127 77 K C -0.279 176.274 176.600 -0.078 0.000 1.157 77 K CA 1.546 57.637 56.287 -0.327 0.000 0.341 77 K CB -1.336 30.887 32.500 -0.461 0.000 0.645 77 K HN 0.537 nan 8.250 nan 0.000 0.848 78 L N 1.078 122.278 121.223 -0.039 0.000 2.333 78 L HA 0.476 4.816 4.340 -0.000 0.000 0.263 78 L C -2.420 174.420 176.870 -0.050 0.000 1.014 78 L CA -2.329 52.516 54.840 0.008 0.000 0.820 78 L CB 1.857 43.954 42.059 0.063 0.000 1.352 78 L HN 0.324 nan 8.230 nan 0.000 0.421 79 P HA 0.083 nan 4.420 nan 0.000 0.266 79 P C -0.661 176.289 177.300 -0.582 0.000 1.195 79 P CA 0.253 63.123 63.100 -0.383 0.000 0.768 79 P CB 0.319 31.613 31.700 -0.677 0.000 0.838 80 M N 2.858 122.274 119.600 -0.306 0.000 3.422 80 M HA 0.212 4.692 4.480 -0.000 0.000 0.248 80 M C -0.462 175.775 176.300 -0.105 0.000 1.433 80 M CA -0.215 55.003 55.300 -0.138 0.000 1.592 80 M CB -0.840 31.752 32.600 -0.012 0.000 1.078 80 M HN 0.170 nan 8.290 nan 0.000 0.578 81 F N 1.029 121.035 119.950 0.093 0.000 2.608 81 F HA 0.266 4.793 4.527 -0.000 0.000 0.380 81 F C 1.610 177.448 175.800 0.063 0.000 1.083 81 F CA 1.062 59.110 58.000 0.080 0.000 1.266 81 F CB -0.069 38.966 39.000 0.059 0.000 1.076 81 F HN 0.785 nan 8.300 nan 0.000 0.574 82 G N 1.007 109.947 108.800 0.234 0.000 2.179 82 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 82 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 82 G C 0.309 175.267 174.900 0.097 0.000 0.977 82 G CA -0.213 44.973 45.100 0.142 0.000 0.641 82 G HN 0.971 nan 8.290 nan 0.000 0.533 83 C N 1.236 120.590 119.300 0.091 0.000 2.651 83 C HA 0.654 5.114 4.460 -0.000 0.000 0.410 83 C C 1.605 176.625 174.990 0.050 0.000 1.372 83 C CA 0.298 59.354 59.018 0.064 0.000 1.707 83 C CB -0.449 27.325 27.740 0.056 0.000 2.501 83 C HN 0.496 nan 8.230 nan 0.000 0.598 84 R N 2.283 122.806 120.500 0.038 0.000 2.600 84 R HA 0.224 4.564 4.340 -0.000 0.000 0.392 84 R C -0.846 175.467 176.300 0.022 0.000 1.032 84 R CA -0.151 55.963 56.100 0.023 0.000 1.139 84 R CB 0.199 30.510 30.300 0.018 0.000 1.400 84 R HN 0.717 nan 8.270 nan 0.000 0.566 85 D N 0.375 120.793 120.400 0.030 0.000 2.469 85 D HA 0.219 4.859 4.640 -0.000 0.000 0.251 85 D C -1.978 174.343 176.300 0.036 0.000 1.173 85 D CA -2.464 51.554 54.000 0.030 0.000 0.882 85 D CB 2.036 42.855 40.800 0.031 0.000 1.129 85 D HN -0.209 nan 8.370 nan 0.000 0.549 86 P HA -0.135 nan 4.420 nan 0.000 0.216 86 P C 1.725 179.051 177.300 0.043 0.000 1.150 86 P CA 0.975 64.102 63.100 0.044 0.000 0.837 86 P CB 0.153 31.880 31.700 0.044 0.000 0.786 87 M N -0.921 118.700 119.600 0.035 0.000 2.213 87 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 87 M C 2.192 178.514 176.300 0.036 0.000 1.062 87 M CA 1.593 56.912 55.300 0.032 0.000 1.105 87 M CB -1.710 30.906 32.600 0.026 0.000 1.385 87 M HN 0.109 nan 8.290 nan 0.000 0.417 88 Q N -0.181 119.644 119.800 0.041 0.000 2.084 88 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 88 Q C 2.099 178.133 176.000 0.056 0.000 0.978 88 Q CA 1.502 57.334 55.803 0.049 0.000 0.844 88 Q CB 0.132 28.900 28.738 0.050 0.000 0.898 88 Q HN 0.354 nan 8.270 nan 0.000 0.426 89 V N 0.926 120.871 119.914 0.053 0.000 2.295 89 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 89 V C 2.262 178.379 176.094 0.038 0.000 1.049 89 V CA 1.541 63.872 62.300 0.052 0.000 1.024 89 V CB -0.577 31.277 31.823 0.052 0.000 0.648 89 V HN 0.380 nan 8.190 nan 0.000 0.447 90 L N -0.545 120.699 121.223 0.035 0.000 2.042 90 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 90 L C 2.813 179.689 176.870 0.009 0.000 1.076 90 L CA 1.710 56.563 54.840 0.022 0.000 0.749 90 L CB -0.639 41.436 42.059 0.026 0.000 0.893 90 L HN 0.241 nan 8.230 nan 0.000 0.432 91 R N -0.386 120.128 120.500 0.023 0.000 2.096 91 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 91 R C 2.224 178.543 176.300 0.032 0.000 1.127 91 R CA 0.937 57.052 56.100 0.025 0.000 0.968 91 R CB -0.163 30.161 30.300 0.040 0.000 0.861 91 R HN 0.327 nan 8.270 nan 0.000 0.440 92 E N 0.774 121.008 120.200 0.057 0.000 2.106 92 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 92 E C 2.028 178.570 176.600 -0.096 0.000 0.984 92 E CA 0.878 57.333 56.400 0.091 0.000 0.806 92 E CB -0.125 29.694 29.700 0.198 0.000 0.750 92 E HN 0.359 nan 8.360 nan 0.000 0.458 93 I N 0.457 120.970 120.570 -0.095 0.000 2.163 93 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 93 I C 2.383 178.381 176.117 -0.198 0.000 1.085 93 I CA 0.827 62.029 61.300 -0.164 0.000 1.347 93 I CB -0.327 37.618 38.000 -0.091 0.000 1.044 93 I HN -0.060 nan 8.210 nan 0.000 0.408 94 V N 0.990 120.830 119.914 -0.123 0.000 2.287 94 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 94 V C 2.699 178.697 176.094 -0.160 0.000 1.053 94 V CA 2.153 64.384 62.300 -0.114 0.000 1.027 94 V CB -1.113 30.676 31.823 -0.057 0.000 0.646 94 V HN 0.525 nan 8.190 nan 0.000 0.447 95 A N -1.124 121.614 122.820 -0.137 0.000 1.902 95 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 95 A C 2.430 179.737 177.584 -0.462 0.000 1.181 95 A CA 2.085 54.057 52.037 -0.108 0.000 0.623 95 A CB -1.175 17.918 19.000 0.154 0.000 0.818 95 A HN 0.627 nan 8.150 nan 0.000 0.443 96 C N -0.043 118.672 119.300 -0.974 0.000 2.436 96 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 96 C C 3.233 177.766 174.990 -0.761 0.000 1.241 96 C CA 2.411 60.426 59.018 -1.672 0.000 1.721 96 C CB -1.450 25.287 27.740 -1.672 0.000 2.043 96 C HN 0.744 nan 8.230 nan 0.000 0.472 97 T N -1.036 113.237 114.554 -0.469 0.000 2.833 97 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 97 T C 1.909 176.475 174.700 -0.223 0.000 1.054 97 T CA 1.877 63.812 62.100 -0.274 0.000 1.135 97 T CB -0.552 68.195 68.868 -0.202 0.000 0.869 97 T HN 0.733 nan 8.240 nan 0.000 0.466 98 K N 1.349 121.610 120.400 -0.232 0.000 2.025 98 K HA 0.088 4.408 4.320 -0.000 0.000 0.207 98 K C 2.647 179.119 176.600 -0.213 0.000 1.049 98 K CA 1.123 57.305 56.287 -0.176 0.000 0.933 98 K CB -0.550 31.872 32.500 -0.129 0.000 0.714 98 K HN 0.416 nan 8.250 nan 0.000 0.438 99 A N 0.148 122.799 122.820 -0.281 0.000 1.969 99 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 99 A C 0.592 177.729 177.584 -0.745 0.000 1.169 99 A CA 0.928 52.708 52.037 -0.428 0.000 0.635 99 A CB -0.092 18.740 19.000 -0.280 0.000 0.810 99 A HN 0.292 nan 8.150 nan 0.000 0.445 100 F N -0.572 119.218 119.950 -0.268 0.000 2.523 100 F HA 0.304 4.831 4.527 -0.000 0.000 0.322 100 F C -1.745 173.935 175.800 -0.200 0.000 1.361 100 F CA -1.719 56.140 58.000 -0.234 0.000 1.151 100 F CB 1.553 40.333 39.000 -0.367 0.000 1.391 100 F HN 0.075 nan 8.300 nan 0.000 0.566 101 P HA -0.103 nan 4.420 nan 0.000 0.223 101 P C 0.405 177.666 177.300 -0.065 0.000 1.151 101 P CA 1.336 64.390 63.100 -0.076 0.000 0.787 101 P CB 0.444 32.095 31.700 -0.082 0.000 0.788 102 D N -0.755 119.631 120.400 -0.024 0.000 2.369 102 D HA 0.212 4.852 4.640 -0.000 0.000 0.211 102 D C 0.863 177.127 176.300 -0.060 0.000 1.077 102 D CA 0.025 54.001 54.000 -0.040 0.000 0.842 102 D CB 0.482 41.282 40.800 0.000 0.000 0.947 102 D HN 0.120 nan 8.370 nan 0.000 0.509 103 A N 0.172 122.972 122.820 -0.033 0.000 2.279 103 A HA 0.444 4.764 4.320 -0.000 0.000 0.303 103 A C -0.668 176.810 177.584 -0.176 0.000 1.108 103 A CA -0.438 51.575 52.037 -0.041 0.000 0.830 103 A CB 0.469 19.505 19.000 0.060 0.000 1.106 103 A HN -0.020 nan 8.150 nan 0.000 0.493 104 Y N 0.182 120.348 120.300 -0.222 0.000 2.359 104 Y HA 0.405 4.955 4.550 0.000 0.000 0.330 104 Y C 0.298 176.113 175.900 -0.142 0.000 1.143 104 Y CA 0.551 58.492 58.100 -0.264 0.000 1.318 104 Y CB 1.045 39.259 38.460 -0.410 0.000 1.234 104 Y HN 0.316 nan 8.280 nan 0.000 0.522 105 V N 4.756 124.742 119.914 0.120 0.000 2.638 105 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 105 V C -0.696 175.502 176.094 0.174 0.000 1.052 105 V CA -1.183 61.226 62.300 0.183 0.000 0.885 105 V CB 1.973 33.793 31.823 -0.004 0.000 0.999 105 V HN 0.781 nan 8.190 nan 0.000 0.424 106 R N 3.688 124.316 120.500 0.212 0.000 2.750 106 R HA 0.850 5.190 4.340 -0.000 0.000 0.281 106 R C -1.635 174.577 176.300 -0.147 0.000 0.972 106 R CA -0.881 55.195 56.100 -0.040 0.000 0.912 106 R CB 2.263 32.481 30.300 -0.137 0.000 1.187 106 R HN 0.537 nan 8.270 nan 0.000 0.464 107 L N 3.430 124.431 121.223 -0.371 0.000 2.275 107 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 107 L C -0.550 176.063 176.870 -0.428 0.000 1.046 107 L CA -0.396 54.204 54.840 -0.400 0.000 0.805 107 L CB 1.678 43.410 42.059 -0.546 0.000 1.193 107 L HN 0.672 nan 8.230 nan 0.000 0.426 108 V N 2.289 122.011 119.914 -0.321 0.000 3.126 108 V HA 1.074 5.194 4.120 -0.000 0.000 0.314 108 V C -0.611 175.237 176.094 -0.410 0.000 1.138 108 V CA -0.192 61.874 62.300 -0.391 0.000 1.034 108 V CB 1.447 32.977 31.823 -0.488 0.000 1.075 108 V HN 1.176 nan 8.190 nan 0.000 0.442 109 A N 1.116 123.637 122.820 -0.499 0.000 2.515 109 A HA 0.915 5.235 4.320 -0.000 0.000 0.298 109 A C -1.476 175.756 177.584 -0.586 0.000 1.059 109 A CA -0.465 51.327 52.037 -0.409 0.000 0.698 109 A CB 1.472 20.445 19.000 -0.046 0.000 1.289 109 A HN 0.860 nan 8.150 nan 0.000 0.404 110 F N 0.994 120.919 119.950 -0.042 0.000 2.492 110 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 110 F C 0.317 176.089 175.800 -0.046 0.000 1.079 110 F CA -0.569 57.392 58.000 -0.066 0.000 0.967 110 F CB 1.785 40.787 39.000 0.004 0.000 1.169 110 F HN 0.546 nan 8.300 nan 0.000 0.472 111 D N 2.196 122.640 120.400 0.074 0.000 2.349 111 D HA 0.069 4.709 4.640 -0.000 0.000 0.232 111 D C 0.403 176.794 176.300 0.152 0.000 1.071 111 D CA -0.237 53.822 54.000 0.100 0.000 0.832 111 D CB 0.911 41.658 40.800 -0.088 0.000 1.086 111 D HN 0.666 nan 8.370 nan 0.000 0.504 112 N N 3.378 122.190 118.700 0.188 0.000 2.463 112 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 112 N C 0.820 176.385 175.510 0.092 0.000 1.078 112 N CA 0.547 53.676 53.050 0.132 0.000 0.902 112 N CB 0.247 38.820 38.487 0.142 0.000 0.970 112 N HN 0.390 nan 8.380 nan 0.000 0.451 113 Q N 1.102 120.964 119.800 0.104 0.000 2.089 113 Q HA 0.099 4.439 4.340 -0.000 0.000 0.195 113 Q C 1.409 177.444 176.000 0.058 0.000 0.963 113 Q CA 1.082 56.932 55.803 0.078 0.000 0.834 113 Q CB -0.089 28.704 28.738 0.092 0.000 0.906 113 Q HN 0.470 nan 8.270 nan 0.000 0.452 114 K N 0.836 121.271 120.400 0.058 0.000 2.432 114 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 114 K C 0.235 176.852 176.600 0.028 0.000 1.038 114 K CA -0.029 56.279 56.287 0.034 0.000 0.986 114 K CB 0.130 32.642 32.500 0.020 0.000 0.782 114 K HN 0.171 nan 8.250 nan 0.000 0.485 115 Q N 0.909 120.733 119.800 0.040 0.000 2.447 115 Q HA -0.203 4.137 4.340 -0.000 0.000 0.348 115 Q C -1.598 174.424 176.000 0.036 0.000 1.421 115 Q CA 0.138 55.962 55.803 0.034 0.000 0.978 115 Q CB -0.931 27.815 28.738 0.015 0.000 1.191 115 Q HN 0.118 nan 8.270 nan 0.000 0.371 116 V N 1.220 121.170 119.914 0.060 0.000 3.147 116 V HA 0.303 4.423 4.120 -0.000 0.000 0.299 116 V C -0.948 175.218 176.094 0.120 0.000 1.302 116 V CA -0.556 61.784 62.300 0.067 0.000 1.015 116 V CB 2.170 33.994 31.823 0.001 0.000 1.086 116 V HN 0.514 nan 8.190 nan 0.000 0.437 117 Q N 2.585 122.482 119.800 0.162 0.000 2.300 117 Q HA 0.231 4.571 4.340 -0.000 0.000 0.280 117 Q C 0.117 175.999 176.000 -0.197 0.000 1.033 117 Q CA 0.616 56.406 55.803 -0.021 0.000 0.903 117 Q CB 0.993 29.681 28.738 -0.082 0.000 1.195 117 Q HN 0.759 nan 8.270 nan 0.000 0.386 118 I N 3.630 123.980 120.570 -0.367 0.000 4.288 118 I HA 0.134 4.304 4.170 -0.000 0.000 0.331 118 I C -0.723 175.146 176.117 -0.414 0.000 1.322 118 I CA 0.009 61.007 61.300 -0.504 0.000 1.149 118 I CB 0.708 38.104 38.000 -1.006 0.000 1.112 118 I HN 0.783 nan 8.210 nan 0.000 0.403 119 M N -1.147 118.266 119.600 -0.312 0.000 2.773 119 M HA 0.839 5.319 4.480 -0.000 0.000 0.270 119 M C -0.675 175.534 176.300 -0.151 0.000 1.238 119 M CA -0.482 54.734 55.300 -0.140 0.000 0.832 119 M CB 1.411 34.050 32.600 0.065 0.000 1.672 119 M HN -0.191 nan 8.290 nan 0.000 0.480 120 G N 0.845 109.612 108.800 -0.056 0.000 2.473 120 G HA2 0.634 4.593 3.960 -0.000 0.000 0.298 120 G HA3 0.634 4.593 3.960 -0.000 0.000 0.298 120 G C -2.033 172.902 174.900 0.058 0.000 1.575 120 G CA -0.532 44.495 45.100 -0.120 0.000 0.846 120 G HN 1.801 nan 8.290 nan 0.000 0.585 121 F N -0.247 119.675 119.950 -0.047 0.000 2.719 121 F HA 0.761 5.288 4.527 -0.000 0.000 0.309 121 F C -1.375 174.432 175.800 0.011 0.000 1.138 121 F CA -1.606 56.405 58.000 0.019 0.000 0.943 121 F CB 1.223 40.340 39.000 0.195 0.000 1.304 121 F HN 0.576 nan 8.300 nan 0.000 0.445 122 L N 2.680 124.006 121.223 0.171 0.000 2.410 122 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 122 L C 0.653 177.564 176.870 0.067 0.000 1.152 122 L CA 0.202 55.036 54.840 -0.011 0.000 0.855 122 L CB 1.552 43.493 42.059 -0.197 0.000 1.129 122 L HN 0.815 nan 8.230 nan 0.000 0.463 123 V N 0.998 120.888 119.914 -0.039 0.000 3.635 123 V HA 0.344 4.464 4.120 -0.000 0.000 0.266 123 V C 0.227 176.276 176.094 -0.075 0.000 1.316 123 V CA 0.142 62.435 62.300 -0.012 0.000 1.060 123 V CB -0.290 31.504 31.823 -0.049 0.000 0.820 123 V HN 0.845 nan 8.190 nan 0.000 0.447 124 Q N 1.629 121.354 119.800 -0.124 0.000 2.309 124 Q HA 0.583 4.923 4.340 -0.000 0.000 0.273 124 Q C -1.115 174.702 176.000 -0.305 0.000 1.040 124 Q CA -0.795 54.895 55.803 -0.188 0.000 0.834 124 Q CB 2.642 31.281 28.738 -0.166 0.000 1.345 124 Q HN 0.702 nan 8.270 nan 0.000 0.414 125 R N 2.302 122.553 120.500 -0.414 0.000 2.750 125 R HA 0.694 5.034 4.340 -0.000 0.000 0.281 125 R C -2.687 173.286 176.300 -0.543 0.000 0.972 125 R CA -1.870 53.803 56.100 -0.711 0.000 0.912 125 R CB 1.489 31.375 30.300 -0.690 0.000 1.187 125 R HN 0.341 nan 8.270 nan 0.000 0.464 126 P HA -0.044 nan 4.420 nan 0.000 0.265 126 P C -0.242 176.963 177.300 -0.159 0.000 1.193 126 P CA -0.092 62.821 63.100 -0.312 0.000 0.765 126 P CB 0.646 32.184 31.700 -0.271 0.000 0.823 127 K N 0.975 121.329 120.400 -0.077 0.000 2.362 127 K HA -0.070 4.250 4.320 -0.000 0.000 0.200 127 K C 1.410 178.044 176.600 0.055 0.000 1.046 127 K CA 1.390 57.681 56.287 0.006 0.000 0.952 127 K CB -0.666 31.836 32.500 0.004 0.000 0.753 127 K HN 0.461 nan 8.250 nan 0.000 0.466 128 S N 0.921 116.642 115.700 0.034 0.000 2.515 128 S HA 0.110 4.580 4.470 -0.000 0.000 0.231 128 S C 1.114 175.786 174.600 0.120 0.000 0.987 128 S CA -0.011 58.227 58.200 0.064 0.000 0.936 128 S CB -0.241 62.985 63.200 0.044 0.000 0.766 128 S HN 0.366 nan 8.310 nan 0.000 0.528 129 A N 2.820 125.737 122.820 0.161 0.000 2.524 129 A HA 0.419 4.739 4.320 -0.000 0.000 0.250 129 A C 1.137 178.959 177.584 0.397 0.000 1.078 129 A CA -0.519 51.699 52.037 0.301 0.000 0.761 129 A CB 0.063 19.248 19.000 0.308 0.000 1.012 129 A HN 0.657 nan 8.150 nan 0.000 0.500 130 R N 1.910 122.585 120.500 0.291 0.000 2.616 130 R HA 0.120 4.460 4.340 -0.000 0.000 0.427 130 R C -1.053 175.303 176.300 0.093 0.000 1.030 130 R CA 0.186 56.355 56.100 0.116 0.000 1.133 130 R CB 0.162 30.484 30.300 0.037 0.000 1.444 130 R HN 0.636 nan 8.270 nan 0.000 0.578 131 D N 0.797 121.367 120.400 0.283 0.000 2.388 131 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 131 D C 0.169 176.639 176.300 0.283 0.000 1.133 131 D CA -0.374 53.755 54.000 0.215 0.000 0.831 131 D CB 0.020 40.951 40.800 0.218 0.000 0.962 131 D HN 0.402 nan 8.370 nan 0.000 0.502 132 W N -0.374 120.971 121.300 0.074 0.000 3.029 132 W HA 0.643 5.303 4.660 -0.000 0.000 0.339 132 W C -1.078 175.444 176.519 0.004 0.000 1.198 132 W CA -0.937 56.446 57.345 0.063 0.000 1.148 132 W CB 0.514 30.061 29.460 0.145 0.000 1.451 132 W HN -0.367 nan 8.180 nan 0.000 0.564 133 Q N 2.085 121.852 119.800 -0.055 0.000 2.345 133 Q HA 0.451 4.791 4.340 -0.000 0.000 0.268 133 Q C -2.169 173.739 176.000 -0.155 0.000 1.054 133 Q CA -2.028 53.598 55.803 -0.295 0.000 0.835 133 Q CB 2.334 30.933 28.738 -0.232 0.000 1.339 133 Q HN 0.171 nan 8.270 nan 0.000 0.447 134 P HA 0.042 nan 4.420 nan 0.000 0.270 134 P C 0.082 177.373 177.300 -0.014 0.000 1.223 134 P CA 0.134 63.207 63.100 -0.044 0.000 0.785 134 P CB 0.642 32.277 31.700 -0.108 0.000 0.923 135 A N 3.112 125.963 122.820 0.051 0.000 1.927 135 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 135 A C 1.643 179.224 177.584 -0.004 0.000 1.185 135 A CA 2.324 54.387 52.037 0.042 0.000 0.639 135 A CB -1.446 17.599 19.000 0.075 0.000 0.820 135 A HN 0.755 nan 8.150 nan 0.000 0.451 136 N N -1.290 117.399 118.700 -0.017 0.000 2.461 136 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 136 N C 0.647 176.114 175.510 -0.072 0.000 1.134 136 N CA 0.616 53.648 53.050 -0.029 0.000 0.878 136 N CB 0.024 38.502 38.487 -0.015 0.000 0.972 136 N HN 0.432 nan 8.380 nan 0.000 0.456 137 K N 0.138 120.466 120.400 -0.119 0.000 2.413 137 K HA 0.256 4.576 4.320 -0.000 0.000 0.204 137 K C 1.004 177.450 176.600 -0.256 0.000 1.041 137 K CA -0.221 55.968 56.287 -0.164 0.000 1.082 137 K CB 0.778 33.175 32.500 -0.172 0.000 0.871 137 K HN 0.176 nan 8.250 nan 0.000 0.535 138 R N 1.008 121.311 120.500 -0.329 0.000 2.189 138 R HA -0.015 4.325 4.340 -0.000 0.000 0.218 138 R C 0.881 176.682 176.300 -0.832 0.000 1.074 138 R CA 0.763 56.457 56.100 -0.676 0.000 0.991 138 R CB 0.183 29.993 30.300 -0.817 0.000 0.883 138 R HN 0.062 nan 8.270 nan 0.000 0.457 139 S N -0.627 114.837 115.700 -0.393 0.000 2.570 139 S HA 0.624 5.094 4.470 -0.000 0.000 0.286 139 S C -0.243 174.302 174.600 -0.091 0.000 1.099 139 S CA -0.932 57.166 58.200 -0.171 0.000 0.913 139 S CB 2.285 65.532 63.200 0.079 0.000 1.085 139 S HN -0.007 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.887 119.914 -0.045 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 140 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556