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 1gxs_1_C DATA FIRST_RESID 4 DATA SEQUENCE QQEDDRILGL PGQPNGVAFG MYGGYVTIDD NNGRALYYWF QEADTADPAA DATA SEQUENCE APLVLWLNGG PGCSSIGLGA MQELGAFRVH TNGESLLLNE YAWNKAANIL DATA SEQUENCE FAESPAGVGF SYSNTSSDLS MGDDKMAQDT YTFLVKWFER FPHYNYREFY DATA SEQUENCE IAGESGHFIP QLSQVVYRNR NNSPFINFQG LLVSSGLTND HEDMIGMFES DATA SEQUENCE WWHHGLISDE TRDSGLKVcP GTSFMHPTPE cTEVWNKALA EQGNINPYTI DATA SEQUENCE YTPTCDREPS PYQRRFW 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.921 176.000 -0.131 0.000 1.003 4 Q CA 0.000 55.742 55.803 -0.101 0.000 1.022 4 Q CB 0.000 28.645 28.738 -0.156 0.000 1.108 5 Q N 1.046 120.669 119.800 -0.296 0.000 2.135 5 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 5 Q C 1.259 177.289 176.000 0.049 0.000 0.981 5 Q CA 2.027 57.626 55.803 -0.340 0.000 0.856 5 Q CB -0.397 27.772 28.738 -0.949 0.000 0.902 5 Q HN 0.585 nan 8.270 nan 0.000 0.425 6 E N 1.678 121.919 120.200 0.068 0.000 2.171 6 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 6 E C 0.995 177.677 176.600 0.136 0.000 0.997 6 E CA 1.653 58.145 56.400 0.154 0.000 0.810 6 E CB -0.440 29.311 29.700 0.085 0.000 0.738 6 E HN 0.571 nan 8.360 nan 0.000 0.467 7 D N 1.071 121.532 120.400 0.100 0.000 2.277 7 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 7 D C 0.681 177.061 176.300 0.133 0.000 0.962 7 D CA 0.887 54.943 54.000 0.092 0.000 0.865 7 D CB -0.059 40.782 40.800 0.070 0.000 0.939 7 D HN 0.211 nan 8.370 nan 0.000 0.510 8 D N 0.226 120.758 120.400 0.220 0.000 2.347 8 D HA -0.026 4.613 4.640 -0.000 0.000 0.213 8 D C 0.778 177.248 176.300 0.282 0.000 0.985 8 D CA 0.183 54.369 54.000 0.310 0.000 0.879 8 D CB 0.140 41.241 40.800 0.502 0.000 0.919 8 D HN -0.122 nan 8.370 nan 0.000 0.526 9 R N 0.964 121.554 120.500 0.150 0.000 2.502 9 R HA 0.095 4.435 4.340 -0.000 0.000 0.292 9 R C -0.002 176.251 176.300 -0.079 0.000 0.998 9 R CA 0.136 56.135 56.100 -0.169 0.000 1.056 9 R CB -0.194 30.032 30.300 -0.124 0.000 0.939 9 R HN 0.163 nan 8.270 nan 0.000 0.411 10 I N 5.328 125.846 120.570 -0.087 0.000 2.331 10 I HA -0.015 4.155 4.170 -0.000 0.000 0.292 10 I C 1.086 177.184 176.117 -0.030 0.000 0.998 10 I CA -0.425 60.866 61.300 -0.015 0.000 1.267 10 I CB 1.243 39.280 38.000 0.061 0.000 1.386 10 I HN 0.366 nan 8.210 nan 0.000 0.476 11 L N 5.635 126.840 121.223 -0.030 0.000 2.270 11 L HA 0.355 4.695 4.340 -0.000 0.000 0.210 11 L C 0.963 177.816 176.870 -0.027 0.000 1.104 11 L CA 0.386 55.208 54.840 -0.030 0.000 0.804 11 L CB -0.512 41.531 42.059 -0.026 0.000 0.937 11 L HN 0.778 nan 8.230 nan 0.000 0.450 12 G N -1.249 107.533 108.800 -0.029 0.000 2.384 12 G HA2 0.380 4.340 3.960 -0.000 0.000 0.300 12 G HA3 0.380 4.340 3.960 -0.000 0.000 0.300 12 G C -1.728 173.133 174.900 -0.066 0.000 1.582 12 G CA -0.827 44.250 45.100 -0.038 0.000 0.875 12 G HN -0.120 nan 8.290 nan 0.000 0.628 13 L N 1.044 122.207 121.223 -0.100 0.000 2.331 13 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 13 L C -1.959 174.832 176.870 -0.132 0.000 1.022 13 L CA -2.015 52.736 54.840 -0.147 0.000 0.812 13 L CB 2.211 44.129 42.059 -0.234 0.000 1.257 13 L HN 0.288 nan 8.230 nan 0.000 0.435 14 P HA 0.123 nan 4.420 nan 0.000 0.267 14 P C 0.618 177.863 177.300 -0.092 0.000 1.205 14 P CA 0.364 63.410 63.100 -0.090 0.000 0.765 14 P CB 0.700 32.352 31.700 -0.080 0.000 0.828 15 G N 1.435 110.195 108.800 -0.068 0.000 2.162 15 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 15 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 15 G C 0.256 175.126 174.900 -0.049 0.000 0.976 15 G CA -0.016 45.056 45.100 -0.047 0.000 0.655 15 G HN 0.699 nan 8.290 nan 0.000 0.533 16 Q N 1.064 120.805 119.800 -0.097 0.000 2.300 16 Q HA 0.410 4.750 4.340 -0.000 0.000 0.280 16 Q C -1.596 174.411 176.000 0.012 0.000 1.033 16 Q CA -1.127 54.605 55.803 -0.118 0.000 0.903 16 Q CB 0.646 29.298 28.738 -0.143 0.000 1.195 16 Q HN 0.321 nan 8.270 nan 0.000 0.386 17 P HA 0.034 nan 4.420 nan 0.000 0.271 17 P C -0.434 176.924 177.300 0.097 0.000 1.244 17 P CA -0.112 63.066 63.100 0.129 0.000 0.793 17 P CB 0.626 32.442 31.700 0.194 0.000 0.984 18 N N -0.604 118.140 118.700 0.075 0.000 2.216 18 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 18 N C 1.321 176.858 175.510 0.044 0.000 1.017 18 N CA 1.132 54.211 53.050 0.048 0.000 0.861 18 N CB -0.394 38.115 38.487 0.037 0.000 0.986 18 N HN 0.545 nan 8.380 nan 0.000 0.428 19 G N 0.494 109.328 108.800 0.056 0.000 3.639 19 G HA2 0.233 4.193 3.960 -0.000 0.000 0.279 19 G HA3 0.233 4.193 3.960 -0.000 0.000 0.279 19 G C -0.336 174.578 174.900 0.024 0.000 1.312 19 G CA -0.272 44.852 45.100 0.039 0.000 1.355 19 G HN 0.180 nan 8.290 nan 0.000 0.595 20 V N -0.881 119.019 119.914 -0.023 0.000 2.407 20 V HA 0.764 4.884 4.120 -0.000 0.000 0.278 20 V C 0.580 176.535 176.094 -0.230 0.000 1.037 20 V CA 0.052 62.242 62.300 -0.184 0.000 0.900 20 V CB 1.359 32.960 31.823 -0.370 0.000 0.983 20 V HN 0.214 nan 8.190 nan 0.000 0.459 21 A N 5.710 128.431 122.820 -0.166 0.000 2.167 21 A HA 0.457 4.777 4.320 -0.000 0.000 0.208 21 A C 0.716 178.297 177.584 -0.005 0.000 1.198 21 A CA 0.104 52.112 52.037 -0.048 0.000 0.863 21 A CB -0.267 18.766 19.000 0.055 0.000 0.904 21 A HN 1.157 nan 8.150 nan 0.000 0.484 22 F N -0.692 119.273 119.950 0.024 0.000 2.403 22 F HA 0.642 5.169 4.527 -0.000 0.000 0.320 22 F C 0.730 176.562 175.800 0.053 0.000 1.176 22 F CA -1.163 56.850 58.000 0.020 0.000 1.206 22 F CB -0.091 38.892 39.000 -0.027 0.000 1.235 22 F HN 0.024 nan 8.300 nan 0.000 0.565 23 G N 1.541 110.503 108.800 0.270 0.000 2.420 23 G HA2 0.554 4.514 3.960 -0.000 0.000 0.284 23 G HA3 0.554 4.514 3.960 -0.000 0.000 0.284 23 G C -1.100 173.974 174.900 0.290 0.000 1.177 23 G CA -1.032 44.198 45.100 0.217 0.000 0.841 23 G HN 0.666 nan 8.290 nan 0.000 0.527 24 M N 0.698 120.418 119.600 0.201 0.000 2.457 24 M HA 0.429 4.909 4.480 -0.000 0.000 0.300 24 M C -1.727 174.689 176.300 0.194 0.000 1.141 24 M CA -0.542 54.969 55.300 0.351 0.000 0.901 24 M CB 2.843 35.730 32.600 0.478 0.000 1.687 24 M HN 0.522 nan 8.290 nan 0.000 0.449 25 Y N -0.209 120.454 120.300 0.605 0.000 2.512 25 Y HA 0.833 5.383 4.550 -0.000 0.000 0.348 25 Y C 0.254 176.479 175.900 0.541 0.000 0.990 25 Y CA -0.882 57.595 58.100 0.628 0.000 1.033 25 Y CB 2.687 41.692 38.460 0.908 0.000 1.259 25 Y HN 0.755 nan 8.280 nan 0.000 0.461 26 G N -0.189 108.787 108.800 0.293 0.000 2.733 26 G HA2 0.653 4.613 3.960 -0.000 0.000 0.297 26 G HA3 0.653 4.613 3.960 -0.000 0.000 0.297 26 G C -0.860 173.798 174.900 -0.402 0.000 1.422 26 G CA -0.260 44.666 45.100 -0.290 0.000 0.942 26 G HN 1.052 nan 8.290 nan 0.000 0.510 27 G N -0.922 107.347 108.800 -0.886 0.000 2.323 27 G HA2 0.481 4.440 3.960 -0.000 0.000 0.291 27 G HA3 0.481 4.440 3.960 -0.000 0.000 0.291 27 G C -2.167 172.563 174.900 -0.283 0.000 1.278 27 G CA -0.744 44.189 45.100 -0.279 0.000 0.860 27 G HN 0.644 nan 8.290 nan 0.000 0.504 28 Y N -1.149 119.280 120.300 0.215 0.000 2.446 28 Y HA 0.673 5.223 4.550 -0.000 0.000 0.338 28 Y C 0.179 176.274 175.900 0.325 0.000 1.055 28 Y CA -0.707 57.566 58.100 0.288 0.000 1.101 28 Y CB 2.613 41.235 38.460 0.269 0.000 1.221 28 Y HN 0.327 nan 8.280 nan 0.000 0.460 29 V N 2.530 122.756 119.914 0.519 0.000 2.443 29 V HA 0.271 4.391 4.120 -0.000 0.000 0.293 29 V C -0.565 175.707 176.094 0.297 0.000 1.021 29 V CA -0.917 61.620 62.300 0.395 0.000 0.848 29 V CB 1.842 33.960 31.823 0.491 0.000 0.998 29 V HN 0.834 nan 8.190 nan 0.000 0.424 30 T N 6.504 121.169 114.554 0.184 0.000 2.779 30 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 30 T C 1.319 176.075 174.700 0.094 0.000 0.938 30 T CA 0.059 62.221 62.100 0.103 0.000 1.119 30 T CB 0.358 69.264 68.868 0.063 0.000 0.891 30 T HN 0.684 nan 8.240 nan 0.000 0.526 31 I N -0.679 119.939 120.570 0.080 0.000 3.941 31 I HA 0.414 4.584 4.170 -0.000 0.000 0.321 31 I C 0.146 176.289 176.117 0.044 0.000 1.284 31 I CA 0.060 61.406 61.300 0.076 0.000 1.226 31 I CB 0.513 38.573 38.000 0.100 0.000 1.045 31 I HN 0.325 nan 8.210 nan 0.000 0.420 32 D N 1.689 122.104 120.400 0.026 0.000 2.479 32 D HA 0.126 4.766 4.640 -0.000 0.000 0.246 32 D C -0.155 176.154 176.300 0.015 0.000 1.336 32 D CA -0.331 53.681 54.000 0.021 0.000 0.967 32 D CB 1.578 42.389 40.800 0.017 0.000 1.275 32 D HN 0.134 nan 8.370 nan 0.000 0.577 33 D N 2.344 122.755 120.400 0.019 0.000 2.117 33 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 33 D C 1.481 177.793 176.300 0.019 0.000 0.982 33 D CA 0.796 54.808 54.000 0.019 0.000 0.828 33 D CB 0.026 40.837 40.800 0.018 0.000 0.967 33 D HN 0.338 nan 8.370 nan 0.000 0.464 34 N N 0.140 118.852 118.700 0.019 0.000 2.039 34 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 34 N C 1.232 176.755 175.510 0.021 0.000 1.044 34 N CA 1.316 54.377 53.050 0.019 0.000 0.847 34 N CB -0.086 38.413 38.487 0.019 0.000 1.030 34 N HN -0.045 nan 8.380 nan 0.000 0.422 35 N N -0.554 118.159 118.700 0.021 0.000 2.459 35 N HA 0.092 4.832 4.740 -0.000 0.000 0.181 35 N C 0.364 175.889 175.510 0.026 0.000 1.046 35 N CA 1.099 54.163 53.050 0.024 0.000 0.904 35 N CB -0.036 38.464 38.487 0.022 0.000 0.964 35 N HN 0.432 nan 8.380 nan 0.000 0.444 36 G N 0.784 109.594 108.800 0.017 0.000 2.248 36 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 36 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 36 G C -0.152 174.720 174.900 -0.047 0.000 1.082 36 G CA -0.099 45.011 45.100 0.017 0.000 0.863 36 G HN 0.467 nan 8.290 nan 0.000 0.495 37 R N 0.025 120.480 120.500 -0.074 0.000 2.294 37 R HA 0.751 5.091 4.340 -0.000 0.000 0.319 37 R C 0.120 176.314 176.300 -0.175 0.000 0.984 37 R CA 0.237 56.250 56.100 -0.145 0.000 0.861 37 R CB 0.947 31.213 30.300 -0.056 0.000 1.104 37 R HN 0.975 nan 8.270 nan 0.000 0.451 38 A N 5.319 127.944 122.820 -0.324 0.000 2.486 38 A HA 0.519 4.839 4.320 -0.000 0.000 0.300 38 A C -1.436 176.170 177.584 0.036 0.000 1.048 38 A CA -0.813 51.148 52.037 -0.127 0.000 0.696 38 A CB 1.380 20.273 19.000 -0.178 0.000 1.278 38 A HN 0.653 nan 8.150 nan 0.000 0.405 39 L N 1.720 123.054 121.223 0.184 0.000 2.317 39 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 39 L C -0.679 176.326 176.870 0.226 0.000 1.024 39 L CA -0.768 54.148 54.840 0.128 0.000 0.810 39 L CB 1.535 43.497 42.059 -0.163 0.000 1.240 39 L HN 0.825 nan 8.230 nan 0.000 0.427 40 Y N 3.444 123.782 120.300 0.063 0.000 2.310 40 Y HA 0.433 4.983 4.550 -0.000 0.000 0.326 40 Y C -0.638 175.299 175.900 0.062 0.000 1.151 40 Y CA -0.589 57.431 58.100 -0.132 0.000 1.195 40 Y CB 0.947 39.266 38.460 -0.234 0.000 1.210 40 Y HN 0.412 nan 8.280 nan 0.000 0.483 41 Y N 3.581 123.422 120.300 -0.766 0.000 2.553 41 Y HA 0.611 5.161 4.550 -0.000 0.000 0.347 41 Y C -2.129 173.658 175.900 -0.188 0.000 1.019 41 Y CA -2.149 55.810 58.100 -0.236 0.000 1.032 41 Y CB 1.057 39.621 38.460 0.172 0.000 1.284 41 Y HN 0.688 nan 8.280 nan 0.000 0.466 42 W N 6.068 127.440 121.300 0.120 0.000 2.683 42 W HA 0.586 5.246 4.660 -0.000 0.000 0.329 42 W C -2.565 174.328 176.519 0.624 0.000 1.037 42 W CA -2.406 55.106 57.345 0.278 0.000 1.232 42 W CB 1.738 31.392 29.460 0.324 0.000 1.390 42 W HN 0.529 nan 8.180 nan 0.000 0.465 43 F N 5.901 126.247 119.950 0.660 0.000 2.402 43 F HA 0.471 4.998 4.527 -0.000 0.000 0.355 43 F C -0.214 175.729 175.800 0.238 0.000 1.123 43 F CA -0.723 57.486 58.000 0.349 0.000 1.021 43 F CB 1.085 40.322 39.000 0.395 0.000 1.160 43 F HN 0.327 nan 8.300 nan 0.000 0.451 44 Q N 5.204 124.902 119.800 -0.171 0.000 2.340 44 Q HA 0.268 4.607 4.340 -0.000 0.000 0.259 44 Q C -0.496 175.203 176.000 -0.501 0.000 0.964 44 Q CA -0.563 55.093 55.803 -0.244 0.000 0.900 44 Q CB 1.788 30.363 28.738 -0.271 0.000 1.228 44 Q HN 0.635 nan 8.270 nan 0.000 0.449 45 E N 1.049 121.019 120.200 -0.383 0.000 2.374 45 E HA 0.335 4.685 4.350 -0.000 0.000 0.260 45 E C -0.383 176.104 176.600 -0.188 0.000 1.101 45 E CA -0.516 55.680 56.400 -0.340 0.000 0.907 45 E CB 0.823 30.467 29.700 -0.094 0.000 1.014 45 E HN 0.627 nan 8.360 nan 0.000 0.427 46 A N 2.149 124.900 122.820 -0.116 0.000 2.546 46 A HA -0.050 4.270 4.320 -0.000 0.000 0.243 46 A C -0.070 177.490 177.584 -0.040 0.000 1.063 46 A CA 0.051 52.034 52.037 -0.090 0.000 0.757 46 A CB 0.032 19.025 19.000 -0.011 0.000 0.991 46 A HN 0.532 nan 8.150 nan 0.000 0.503 47 D N 1.898 122.239 120.400 -0.098 0.000 2.524 47 D HA 0.475 5.114 4.640 -0.000 0.000 0.222 47 D C -0.056 176.240 176.300 -0.007 0.000 1.142 47 D CA 0.509 54.502 54.000 -0.012 0.000 0.973 47 D CB 0.150 40.897 40.800 -0.089 0.000 1.025 47 D HN 0.401 nan 8.370 nan 0.000 0.519 48 T N 0.365 114.931 114.554 0.020 0.000 2.787 48 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 48 T C 0.799 175.518 174.700 0.031 0.000 1.221 48 T CA -0.017 62.092 62.100 0.015 0.000 1.006 48 T CB 1.392 70.265 68.868 0.009 0.000 1.328 48 T HN 0.066 nan 8.240 nan 0.000 0.509 49 A N 0.361 123.197 122.820 0.026 0.000 1.970 49 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 49 A C 0.569 178.174 177.584 0.035 0.000 1.170 49 A CA 1.179 53.234 52.037 0.030 0.000 0.645 49 A CB -0.099 18.914 19.000 0.023 0.000 0.816 49 A HN 0.601 nan 8.150 nan 0.000 0.447 50 D N -2.069 118.353 120.400 0.036 0.000 2.346 50 D HA 0.389 5.029 4.640 -0.000 0.000 0.255 50 D C -2.333 173.997 176.300 0.049 0.000 1.276 50 D CA -1.783 52.242 54.000 0.041 0.000 0.941 50 D CB 1.325 42.147 40.800 0.036 0.000 1.199 50 D HN -0.089 nan 8.370 nan 0.000 0.537 51 P HA -0.075 nan 4.420 nan 0.000 0.218 51 P C 1.111 178.462 177.300 0.086 0.000 1.148 51 P CA 0.905 64.052 63.100 0.078 0.000 0.822 51 P CB 0.318 32.074 31.700 0.094 0.000 0.784 52 A N -0.219 122.632 122.820 0.052 0.000 2.070 52 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 52 A C 2.192 179.804 177.584 0.047 0.000 1.159 52 A CA 1.705 53.754 52.037 0.021 0.000 0.656 52 A CB -1.287 17.717 19.000 0.005 0.000 0.800 52 A HN 0.225 nan 8.150 nan 0.000 0.453 53 A N -0.601 122.254 122.820 0.059 0.000 2.072 53 A HA 0.575 4.895 4.320 -0.000 0.000 0.216 53 A C 1.409 179.047 177.584 0.089 0.000 1.156 53 A CA 0.782 52.859 52.037 0.066 0.000 0.701 53 A CB -0.546 18.485 19.000 0.051 0.000 0.816 53 A HN 0.904 nan 8.150 nan 0.000 0.458 54 A N 1.345 124.226 122.820 0.102 0.000 2.354 54 A HA 0.571 4.891 4.320 -0.000 0.000 0.269 54 A C -2.060 175.636 177.584 0.187 0.000 1.109 54 A CA -1.542 50.565 52.037 0.118 0.000 0.800 54 A CB -0.021 19.035 19.000 0.092 0.000 1.045 54 A HN 0.291 nan 8.150 nan 0.000 0.489 55 P HA 0.186 nan 4.420 nan 0.000 0.272 55 P C -0.789 176.708 177.300 0.329 0.000 1.248 55 P CA -0.123 63.153 63.100 0.293 0.000 0.799 55 P CB 0.490 32.400 31.700 0.350 0.000 0.997 56 L N 0.596 122.062 121.223 0.404 0.000 2.362 56 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 56 L C -1.119 175.942 176.870 0.318 0.000 0.998 56 L CA -0.656 54.425 54.840 0.401 0.000 0.820 56 L CB 1.739 44.122 42.059 0.540 0.000 1.270 56 L HN 0.054 nan 8.230 nan 0.000 0.415 57 V N 5.576 125.599 119.914 0.181 0.000 2.588 57 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 57 V C -0.602 175.512 176.094 0.032 0.000 1.042 57 V CA -0.678 61.669 62.300 0.079 0.000 0.877 57 V CB 1.736 33.632 31.823 0.122 0.000 0.996 57 V HN 0.704 nan 8.190 nan 0.000 0.425 58 L N 5.292 126.523 121.223 0.012 0.000 2.265 58 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 58 L C -0.755 176.166 176.870 0.085 0.000 1.058 58 L CA 0.126 54.995 54.840 0.047 0.000 0.809 58 L CB 0.766 42.920 42.059 0.158 0.000 1.179 58 L HN 0.802 nan 8.230 nan 0.000 0.429 59 W N 8.075 129.312 121.300 -0.105 0.000 2.478 59 W HA 0.512 5.172 4.660 -0.000 0.000 0.318 59 W C -2.010 174.568 176.519 0.098 0.000 1.062 59 W CA -0.870 56.465 57.345 -0.017 0.000 1.210 59 W CB 1.494 30.899 29.460 -0.091 0.000 1.325 59 W HN 0.402 nan 8.180 nan 0.000 0.496 60 L N 6.073 126.970 121.223 -0.543 0.000 2.362 60 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 60 L C -0.122 176.502 176.870 -0.410 0.000 0.998 60 L CA -0.783 53.894 54.840 -0.272 0.000 0.820 60 L CB 2.031 44.051 42.059 -0.066 0.000 1.270 60 L HN 0.437 nan 8.230 nan 0.000 0.415 61 N N 0.324 118.999 118.700 -0.041 0.000 2.434 61 N HA 0.635 5.375 4.740 -0.000 0.000 0.266 61 N C 0.209 175.762 175.510 0.072 0.000 1.223 61 N CA 0.057 53.120 53.050 0.022 0.000 0.972 61 N CB 1.552 40.124 38.487 0.143 0.000 1.207 61 N HN 0.715 nan 8.380 nan 0.000 0.525 62 G N -2.172 106.624 108.800 -0.007 0.000 3.286 62 G HA2 0.618 4.578 3.960 -0.000 0.000 0.166 62 G HA3 0.618 4.578 3.960 -0.000 0.000 0.166 62 G C 0.182 175.064 174.900 -0.030 0.000 1.155 62 G CA -0.018 45.009 45.100 -0.121 0.000 0.871 62 G HN 0.767 nan 8.290 nan 0.000 0.637 63 G N -0.641 108.147 108.800 -0.021 0.000 4.083 63 G HA2 0.027 3.987 3.960 -0.000 0.000 0.179 63 G HA3 0.027 3.987 3.960 -0.000 0.000 0.179 63 G C -2.378 172.707 174.900 0.309 0.000 2.061 63 G CA 0.366 45.582 45.100 0.194 0.000 1.122 63 G HN 0.812 nan 8.290 nan 0.000 0.350 64 P HA 0.409 nan 4.420 nan 0.000 0.269 64 P C 0.889 178.377 177.300 0.313 0.000 1.215 64 P CA 1.963 65.240 63.100 0.294 0.000 0.780 64 P CB 1.048 32.974 31.700 0.376 0.000 0.898 65 G N 0.229 109.174 108.800 0.241 0.000 2.296 65 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.188 65 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.188 65 G C -0.028 174.847 174.900 -0.042 0.000 1.000 65 G CA -0.250 44.931 45.100 0.134 0.000 0.672 65 G HN 0.682 nan 8.290 nan 0.000 0.483 66 C N 1.236 120.468 119.300 -0.114 0.000 2.364 66 C HA 0.796 5.256 4.460 -0.000 0.000 0.356 66 C C 1.255 176.231 174.990 -0.024 0.000 1.201 66 C CA 0.142 59.057 59.018 -0.171 0.000 2.227 66 C CB 1.338 28.913 27.740 -0.274 0.000 2.387 66 C HN 0.651 nan 8.230 nan 0.000 0.546 67 S N 1.344 117.027 115.700 -0.028 0.000 2.499 67 S HA 0.103 4.573 4.470 -0.000 0.000 0.275 67 S C 1.108 175.770 174.600 0.103 0.000 1.257 67 S CA -0.368 57.851 58.200 0.033 0.000 1.050 67 S CB 0.676 63.864 63.200 -0.020 0.000 0.937 67 S HN 0.782 nan 8.310 nan 0.000 0.490 68 S N 4.900 120.709 115.700 0.182 0.000 2.400 68 S HA -0.075 4.395 4.470 -0.000 0.000 0.232 68 S C 1.616 176.348 174.600 0.220 0.000 1.025 68 S CA 1.220 59.610 58.200 0.317 0.000 0.993 68 S CB -0.350 63.095 63.200 0.408 0.000 0.808 68 S HN 0.804 nan 8.310 nan 0.000 0.478 69 I N 1.063 121.729 120.570 0.160 0.000 2.333 69 I HA -0.037 4.133 4.170 -0.000 0.000 0.246 69 I C 2.662 178.789 176.117 0.017 0.000 1.106 69 I CA 0.966 62.316 61.300 0.084 0.000 1.411 69 I CB -0.711 37.464 38.000 0.292 0.000 1.082 69 I HN 0.359 nan 8.210 nan 0.000 0.420 70 G N 1.070 109.880 108.800 0.017 0.000 2.394 70 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 70 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 70 G C 1.605 176.494 174.900 -0.019 0.000 1.176 70 G CA 0.434 45.523 45.100 -0.018 0.000 0.786 70 G HN 0.161 nan 8.290 nan 0.000 0.533 71 L N 0.152 121.378 121.223 0.004 0.000 2.121 71 L HA 0.203 4.542 4.340 -0.000 0.000 0.200 71 L C 3.176 180.030 176.870 -0.027 0.000 1.132 71 L CA 0.794 55.642 54.840 0.013 0.000 0.782 71 L CB -1.178 40.917 42.059 0.060 0.000 0.940 71 L HN 0.274 nan 8.230 nan 0.000 0.458 72 G N 0.071 108.914 108.800 0.071 0.000 2.672 72 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.218 72 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.218 72 G C 1.658 176.278 174.900 -0.466 0.000 1.238 72 G CA 1.418 46.449 45.100 -0.115 0.000 0.791 72 G HN 0.502 nan 8.290 nan 0.000 0.606 73 A N -0.516 121.821 122.820 -0.806 0.000 1.873 73 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 73 A C 2.389 179.748 177.584 -0.375 0.000 1.186 73 A CA 2.201 53.648 52.037 -0.983 0.000 0.616 73 A CB -0.230 18.026 19.000 -1.240 0.000 0.823 73 A HN 0.327 nan 8.150 nan 0.000 0.442 74 M N -1.098 118.403 119.600 -0.164 0.000 2.510 74 M HA 0.104 4.584 4.480 -0.000 0.000 0.256 74 M C 1.631 177.902 176.300 -0.048 0.000 1.132 74 M CA 0.949 56.232 55.300 -0.028 0.000 1.105 74 M CB -0.630 31.996 32.600 0.043 0.000 1.375 74 M HN 0.524 nan 8.290 nan 0.000 0.477 75 Q N -0.976 118.772 119.800 -0.087 0.000 2.322 75 Q HA 0.101 4.441 4.340 -0.000 0.000 0.250 75 Q C 1.116 177.047 176.000 -0.116 0.000 0.853 75 Q CA 0.262 56.022 55.803 -0.072 0.000 0.951 75 Q CB 1.177 29.889 28.738 -0.044 0.000 1.114 75 Q HN 0.523 nan 8.270 nan 0.000 0.523 76 E N 0.462 120.542 120.200 -0.200 0.000 2.329 76 E HA 0.064 4.414 4.350 -0.000 0.000 0.189 76 E C 1.108 177.467 176.600 -0.401 0.000 0.997 76 E CA 0.387 56.619 56.400 -0.281 0.000 1.062 76 E CB 0.398 29.888 29.700 -0.351 0.000 1.260 76 E HN 0.118 nan 8.360 nan 0.000 0.490 77 L N -1.681 119.188 121.223 -0.590 0.000 2.966 77 L HA 0.533 4.872 4.340 -0.000 0.000 0.262 77 L C 0.742 177.350 176.870 -0.436 0.000 1.165 77 L CA -0.557 53.831 54.840 -0.754 0.000 0.978 77 L CB 0.952 42.022 42.059 -1.649 0.000 1.337 77 L HN 0.007 nan 8.230 nan 0.000 0.563 78 G N -0.382 108.230 108.800 -0.314 0.000 2.580 78 G HA2 0.466 4.426 3.960 -0.000 0.000 0.278 78 G HA3 0.466 4.426 3.960 -0.000 0.000 0.278 78 G C 0.888 175.630 174.900 -0.263 0.000 1.212 78 G CA -0.114 44.849 45.100 -0.229 0.000 0.939 78 G HN 0.203 nan 8.290 nan 0.000 0.513 79 A N -0.420 122.178 122.820 -0.371 0.000 1.978 79 A HA 0.213 4.533 4.320 -0.000 0.000 0.220 79 A C 0.492 177.761 177.584 -0.526 0.000 1.170 79 A CA 0.917 52.628 52.037 -0.544 0.000 0.636 79 A CB -0.324 18.180 19.000 -0.826 0.000 0.810 79 A HN 0.391 nan 8.150 nan 0.000 0.448 80 F N -2.583 117.365 119.950 -0.005 0.000 2.598 80 F HA 0.779 5.305 4.527 -0.000 0.000 0.327 80 F C 0.320 176.115 175.800 -0.009 0.000 1.057 80 F CA -1.019 57.007 58.000 0.042 0.000 0.957 80 F CB 1.508 40.590 39.000 0.136 0.000 1.278 80 F HN -0.115 nan 8.300 nan 0.000 0.484 81 R N -0.054 120.573 120.500 0.211 0.000 2.771 81 R HA 0.787 5.127 4.340 -0.000 0.000 0.274 81 R C -1.866 174.462 176.300 0.046 0.000 0.987 81 R CA -0.800 55.343 56.100 0.071 0.000 0.908 81 R CB 2.138 32.441 30.300 0.006 0.000 1.213 81 R HN 0.440 nan 8.270 nan 0.000 0.468 82 V N 3.866 123.793 119.914 0.020 0.000 2.481 82 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 82 V C 0.517 176.615 176.094 0.007 0.000 1.042 82 V CA -0.720 61.597 62.300 0.029 0.000 0.928 82 V CB 1.207 33.053 31.823 0.039 0.000 0.986 82 V HN 0.674 nan 8.190 nan 0.000 0.462 83 H N 2.509 121.595 119.070 0.028 0.000 2.822 83 H HA 0.028 4.584 4.556 -0.000 0.000 0.373 83 H C 1.442 176.776 175.328 0.011 0.000 1.223 83 H CA 0.916 56.976 56.048 0.020 0.000 1.436 83 H CB 1.037 30.808 29.762 0.015 0.000 1.439 83 H HN 0.868 nan 8.280 nan 0.000 0.618 84 T N -1.159 113.491 114.554 0.159 0.000 3.007 84 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 84 T C 1.240 175.973 174.700 0.056 0.000 1.107 84 T CA 0.997 63.145 62.100 0.079 0.000 1.118 84 T CB -0.198 68.705 68.868 0.059 0.000 0.889 84 T HN 0.587 nan 8.240 nan 0.000 0.506 85 N N 1.735 120.470 118.700 0.057 0.000 2.521 85 N HA 0.145 4.885 4.740 -0.000 0.000 0.188 85 N C 1.581 177.102 175.510 0.017 0.000 1.146 85 N CA 0.613 53.673 53.050 0.017 0.000 0.893 85 N CB -1.024 37.454 38.487 -0.015 0.000 0.975 85 N HN 0.599 nan 8.380 nan 0.000 0.451 86 G N -0.320 108.500 108.800 0.034 0.000 2.187 86 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.261 86 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.261 86 G C 0.485 175.389 174.900 0.008 0.000 1.000 86 G CA 0.833 45.944 45.100 0.017 0.000 0.718 86 G HN 0.552 nan 8.290 nan 0.000 0.519 87 E N -1.219 118.989 120.200 0.014 0.000 2.535 87 E HA 0.251 4.601 4.350 -0.000 0.000 0.216 87 E C 0.918 177.518 176.600 -0.000 0.000 0.845 87 E CA 0.610 57.006 56.400 -0.006 0.000 1.306 87 E CB 0.779 30.466 29.700 -0.022 0.000 1.291 87 E HN 0.650 nan 8.360 nan 0.000 0.635 88 S N -0.191 115.537 115.700 0.046 0.000 2.667 88 S HA 0.698 5.167 4.470 -0.000 0.000 0.292 88 S C -0.663 174.087 174.600 0.250 0.000 1.126 88 S CA -0.974 57.276 58.200 0.085 0.000 0.881 88 S CB 1.572 64.780 63.200 0.013 0.000 1.132 88 S HN 0.034 nan 8.310 nan 0.000 0.492 89 L N 0.749 122.092 121.223 0.199 0.000 2.303 89 L HA 0.792 5.132 4.340 -0.000 0.000 0.266 89 L C -1.071 175.905 176.870 0.176 0.000 1.011 89 L CA -1.197 53.724 54.840 0.136 0.000 0.818 89 L CB 1.602 43.631 42.059 -0.051 0.000 1.326 89 L HN 0.836 nan 8.230 nan 0.000 0.435 90 L N -0.665 120.617 121.223 0.099 0.000 2.393 90 L HA 0.646 4.985 4.340 -0.000 0.000 0.260 90 L C -1.153 175.835 176.870 0.197 0.000 1.002 90 L CA -0.914 53.979 54.840 0.088 0.000 0.818 90 L CB 1.304 43.273 42.059 -0.151 0.000 1.369 90 L HN 0.161 nan 8.230 nan 0.000 0.412 91 L N 2.462 123.775 121.223 0.150 0.000 2.380 91 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 91 L C 0.038 176.891 176.870 -0.027 0.000 1.138 91 L CA 0.416 55.286 54.840 0.051 0.000 0.832 91 L CB 0.403 42.480 42.059 0.030 0.000 1.124 91 L HN 0.820 nan 8.230 nan 0.000 0.454 92 N N 2.499 121.149 118.700 -0.083 0.000 2.437 92 N HA 0.035 4.775 4.740 -0.000 0.000 0.243 92 N C 0.986 176.412 175.510 -0.140 0.000 1.041 92 N CA -0.258 52.741 53.050 -0.084 0.000 0.940 92 N CB 0.832 39.272 38.487 -0.077 0.000 1.133 92 N HN 0.557 nan 8.380 nan 0.000 0.506 93 E N 2.989 123.058 120.200 -0.219 0.000 2.472 93 E HA -0.185 4.164 4.350 -0.000 0.000 0.200 93 E C -0.306 175.996 176.600 -0.496 0.000 1.046 93 E CA 1.071 57.252 56.400 -0.365 0.000 0.871 93 E CB -0.313 29.104 29.700 -0.472 0.000 0.806 93 E HN 0.657 nan 8.360 nan 0.000 0.533 94 Y N 1.063 121.355 120.300 -0.015 0.000 2.708 94 Y HA 0.471 5.021 4.550 -0.000 0.000 0.287 94 Y C 0.824 176.764 175.900 0.067 0.000 1.145 94 Y CA -0.562 57.552 58.100 0.024 0.000 1.249 94 Y CB 0.084 38.570 38.460 0.043 0.000 1.152 94 Y HN 0.043 nan 8.280 nan 0.000 0.532 95 A N -0.359 122.495 122.820 0.057 0.000 2.546 95 A HA -0.032 4.288 4.320 -0.000 0.000 0.243 95 A C 0.273 177.936 177.584 0.131 0.000 1.063 95 A CA -0.220 51.818 52.037 0.002 0.000 0.757 95 A CB 0.066 18.957 19.000 -0.182 0.000 0.991 95 A HN 0.639 nan 8.150 nan 0.000 0.503 96 W N 1.427 122.625 121.300 -0.172 0.000 2.825 96 W HA -0.048 4.611 4.660 -0.000 0.000 0.243 96 W C 1.719 178.121 176.519 -0.195 0.000 1.293 96 W CA 0.730 57.975 57.345 -0.165 0.000 1.403 96 W CB -0.415 28.938 29.460 -0.179 0.000 1.134 96 W HN 0.928 nan 8.180 nan 0.000 0.666 97 N N 0.625 119.278 118.700 -0.078 0.000 2.383 97 N HA -0.069 4.671 4.740 -0.000 0.000 0.192 97 N C 0.984 176.373 175.510 -0.201 0.000 1.141 97 N CA 0.458 53.388 53.050 -0.200 0.000 0.851 97 N CB -0.420 37.825 38.487 -0.403 0.000 0.976 97 N HN 0.141 nan 8.380 nan 0.000 0.465 98 K N -0.271 120.045 120.400 -0.141 0.000 2.366 98 K HA 0.159 4.479 4.320 -0.000 0.000 0.198 98 K C 1.269 177.823 176.600 -0.078 0.000 1.044 98 K CA 0.953 57.176 56.287 -0.108 0.000 0.973 98 K CB 0.248 32.698 32.500 -0.084 0.000 0.767 98 K HN 0.326 nan 8.250 nan 0.000 0.475 99 A N -0.059 122.713 122.820 -0.079 0.000 2.312 99 A HA 0.529 4.849 4.320 -0.000 0.000 0.215 99 A C 0.378 177.931 177.584 -0.052 0.000 1.256 99 A CA 0.195 52.186 52.037 -0.077 0.000 0.966 99 A CB 0.700 19.624 19.000 -0.126 0.000 1.053 99 A HN 0.166 nan 8.150 nan 0.000 0.510 100 A N -0.350 122.445 122.820 -0.041 0.000 2.588 100 A HA 0.626 4.946 4.320 -0.000 0.000 0.290 100 A C -1.601 175.976 177.584 -0.012 0.000 1.136 100 A CA -0.759 51.281 52.037 0.005 0.000 0.681 100 A CB 0.529 19.541 19.000 0.021 0.000 1.282 100 A HN 0.109 nan 8.150 nan 0.000 0.421 101 N N 1.148 119.879 118.700 0.051 0.000 2.419 101 N HA 0.420 5.160 4.740 -0.000 0.000 0.264 101 N C -1.108 174.392 175.510 -0.017 0.000 1.031 101 N CA -0.060 52.979 53.050 -0.018 0.000 0.951 101 N CB 1.111 39.702 38.487 0.173 0.000 1.101 101 N HN 0.439 nan 8.380 nan 0.000 0.488 102 I N 2.968 123.431 120.570 -0.178 0.000 2.362 102 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 102 I C -0.146 175.822 176.117 -0.248 0.000 0.994 102 I CA -0.798 60.343 61.300 -0.266 0.000 1.158 102 I CB 1.321 39.039 38.000 -0.470 0.000 1.315 102 I HN 0.246 nan 8.210 nan 0.000 0.451 103 L N 7.789 128.885 121.223 -0.213 0.000 2.280 103 L HA 0.553 4.892 4.340 -0.000 0.000 0.287 103 L C -1.259 175.475 176.870 -0.226 0.000 1.023 103 L CA 0.025 54.783 54.840 -0.137 0.000 0.819 103 L CB 0.653 42.427 42.059 -0.475 0.000 1.212 103 L HN 0.201 nan 8.230 nan 0.000 0.420 104 F N 4.815 124.880 119.950 0.192 0.000 2.404 104 F HA 0.720 5.247 4.527 -0.000 0.000 0.354 104 F C 0.597 176.519 175.800 0.202 0.000 1.122 104 F CA -0.441 57.694 58.000 0.224 0.000 1.080 104 F CB 1.416 40.563 39.000 0.246 0.000 1.131 104 F HN 0.620 nan 8.300 nan 0.000 0.471 105 A N 3.197 126.165 122.820 0.246 0.000 2.318 105 A HA 0.558 4.878 4.320 -0.000 0.000 0.324 105 A C -0.462 177.148 177.584 0.042 0.000 1.170 105 A CA -0.762 51.290 52.037 0.025 0.000 0.810 105 A CB 0.543 19.317 19.000 -0.376 0.000 1.198 105 A HN 0.757 nan 8.150 nan 0.000 0.484 106 E N 1.171 121.415 120.200 0.073 0.000 2.223 106 E HA 0.428 4.778 4.350 -0.000 0.000 0.282 106 E C -0.503 176.093 176.600 -0.007 0.000 1.046 106 E CA 0.028 56.482 56.400 0.091 0.000 0.857 106 E CB 1.052 30.857 29.700 0.175 0.000 1.055 106 E HN 0.479 nan 8.360 nan 0.000 0.409 107 S N 3.635 119.323 115.700 -0.020 0.000 2.533 107 S HA 0.459 4.929 4.470 -0.000 0.000 0.271 107 S C -2.609 171.951 174.600 -0.067 0.000 1.143 107 S CA -1.407 56.742 58.200 -0.084 0.000 0.891 107 S CB 1.279 64.372 63.200 -0.177 0.000 1.105 107 S HN 0.293 nan 8.310 nan 0.000 0.468 108 P HA 0.418 nan 4.420 nan 0.000 0.289 108 P C -0.721 176.579 177.300 -0.001 0.000 1.299 108 P CA -0.481 62.584 63.100 -0.058 0.000 0.766 108 P CB 0.240 31.908 31.700 -0.053 0.000 1.226 109 A N -0.995 121.829 122.820 0.007 0.000 2.511 109 A HA 0.424 4.744 4.320 -0.000 0.000 0.242 109 A C 1.287 178.912 177.584 0.069 0.000 1.069 109 A CA 0.916 52.976 52.037 0.038 0.000 0.763 109 A CB -1.445 17.555 19.000 0.000 0.000 1.001 109 A HN 0.891 nan 8.150 nan 0.000 0.498 110 G N 0.663 109.527 108.800 0.105 0.000 2.278 110 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.210 110 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.210 110 G C 0.092 175.041 174.900 0.081 0.000 1.000 110 G CA -0.009 45.150 45.100 0.100 0.000 0.635 110 G HN 1.405 nan 8.290 nan 0.000 0.495 111 V N 1.901 121.860 119.914 0.075 0.000 2.383 111 V HA 0.642 4.762 4.120 -0.000 0.000 0.275 111 V C 1.583 177.698 176.094 0.035 0.000 1.036 111 V CA 0.835 63.160 62.300 0.043 0.000 0.889 111 V CB 0.351 32.201 31.823 0.045 0.000 0.985 111 V HN 1.952 nan 8.190 nan 0.000 0.459 112 G N 5.099 113.866 108.800 -0.055 0.000 2.574 112 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.301 112 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.301 112 G C 0.342 175.143 174.900 -0.165 0.000 1.166 112 G CA 1.066 46.041 45.100 -0.208 0.000 0.971 112 G HN 0.570 nan 8.290 nan 0.000 0.542 113 F N 2.615 122.604 119.950 0.064 0.000 2.754 113 F HA 0.429 4.956 4.527 -0.000 0.000 0.297 113 F C 1.936 177.965 175.800 0.383 0.000 1.122 113 F CA 0.554 58.615 58.000 0.102 0.000 1.400 113 F CB 0.257 39.127 39.000 -0.218 0.000 1.117 113 F HN 0.192 nan 8.300 nan 0.000 0.587 114 S N 0.698 116.683 115.700 0.475 0.000 2.548 114 S HA 0.388 4.858 4.470 -0.000 0.000 0.277 114 S C -0.691 174.123 174.600 0.355 0.000 1.315 114 S CA -0.204 58.249 58.200 0.422 0.000 1.050 114 S CB 0.170 63.501 63.200 0.218 0.000 0.918 114 S HN 0.334 nan 8.310 nan 0.000 0.497 115 Y N -0.639 119.781 120.300 0.201 0.000 2.655 115 Y HA 0.802 5.352 4.550 -0.000 0.000 0.336 115 Y C -0.617 175.330 175.900 0.077 0.000 1.154 115 Y CA -1.207 56.960 58.100 0.112 0.000 1.055 115 Y CB 1.004 39.514 38.460 0.084 0.000 1.295 115 Y HN 0.463 nan 8.280 nan 0.000 0.465 116 S N 0.507 116.277 115.700 0.117 0.000 2.526 116 S HA 0.400 4.870 4.470 -0.000 0.000 0.293 116 S C -0.492 174.231 174.600 0.206 0.000 1.092 116 S CA -0.801 57.427 58.200 0.047 0.000 0.980 116 S CB 0.932 64.151 63.200 0.032 0.000 1.048 116 S HN 0.741 nan 8.310 nan 0.000 0.483 117 N N 1.828 120.633 118.700 0.175 0.000 2.461 117 N HA 0.103 4.843 4.740 -0.000 0.000 0.188 117 N C -0.413 175.149 175.510 0.086 0.000 1.134 117 N CA 0.484 53.623 53.050 0.149 0.000 0.878 117 N CB 0.289 38.854 38.487 0.129 0.000 0.972 117 N HN 0.496 nan 8.380 nan 0.000 0.456 118 T N -0.320 114.275 114.554 0.069 0.000 2.791 118 T HA 0.237 4.587 4.350 -0.000 0.000 0.288 118 T C 1.046 175.778 174.700 0.054 0.000 0.999 118 T CA -0.518 61.613 62.100 0.052 0.000 0.952 118 T CB 1.775 70.667 68.868 0.040 0.000 0.938 118 T HN -0.090 nan 8.240 nan 0.000 0.444 119 S N 2.429 118.160 115.700 0.051 0.000 2.383 119 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 119 S C 2.406 177.034 174.600 0.048 0.000 1.030 119 S CA 1.572 59.803 58.200 0.052 0.000 1.002 119 S CB -0.239 62.987 63.200 0.044 0.000 0.829 119 S HN 0.900 nan 8.310 nan 0.000 0.467 120 S N 1.809 117.534 115.700 0.041 0.000 2.469 120 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 120 S C 1.067 175.692 174.600 0.042 0.000 0.998 120 S CA 0.977 59.200 58.200 0.039 0.000 0.957 120 S CB -0.413 62.808 63.200 0.034 0.000 0.764 120 S HN 0.335 nan 8.310 nan 0.000 0.514 121 D N 1.213 121.638 120.400 0.042 0.000 2.350 121 D HA 0.041 4.681 4.640 -0.000 0.000 0.216 121 D C 1.079 177.407 176.300 0.047 0.000 0.968 121 D CA 0.419 54.443 54.000 0.041 0.000 0.894 121 D CB -0.213 40.608 40.800 0.035 0.000 0.909 121 D HN 0.314 nan 8.370 nan 0.000 0.520 122 L N 0.413 121.669 121.223 0.054 0.000 2.599 122 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 122 L C 0.331 177.241 176.870 0.067 0.000 1.141 122 L CA 0.399 55.276 54.840 0.062 0.000 0.877 122 L CB -0.435 41.664 42.059 0.067 0.000 1.009 122 L HN -0.206 nan 8.230 nan 0.000 0.447 123 S N 0.052 115.789 115.700 0.062 0.000 2.420 123 S HA 0.623 5.093 4.470 -0.000 0.000 0.313 123 S C 0.119 174.761 174.600 0.070 0.000 1.079 123 S CA -0.601 57.640 58.200 0.069 0.000 1.104 123 S CB 1.498 64.734 63.200 0.060 0.000 0.969 123 S HN -0.024 nan 8.310 nan 0.000 0.471 124 M N 2.228 121.878 119.600 0.084 0.000 2.852 124 M HA 0.766 5.246 4.480 -0.000 0.000 0.301 124 M C 0.482 176.842 176.300 0.101 0.000 1.229 124 M CA -0.398 54.950 55.300 0.080 0.000 0.832 124 M CB 2.006 34.649 32.600 0.072 0.000 1.726 124 M HN 0.842 nan 8.290 nan 0.000 0.497 125 G N -0.309 108.550 108.800 0.098 0.000 2.682 125 G HA2 0.427 4.386 3.960 -0.000 0.000 0.290 125 G HA3 0.427 4.386 3.960 -0.000 0.000 0.290 125 G C -0.584 174.391 174.900 0.126 0.000 1.425 125 G CA -0.411 44.761 45.100 0.120 0.000 0.807 125 G HN 0.559 nan 8.290 nan 0.000 0.482 126 D N -0.137 120.357 120.400 0.156 0.000 2.117 126 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 126 D C 1.721 178.092 176.300 0.119 0.000 0.982 126 D CA 1.178 55.290 54.000 0.186 0.000 0.828 126 D CB 0.148 41.089 40.800 0.234 0.000 0.967 126 D HN 0.338 nan 8.370 nan 0.000 0.464 127 D N 0.407 120.861 120.400 0.091 0.000 2.144 127 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 127 D C 1.878 178.206 176.300 0.047 0.000 0.978 127 D CA 0.882 54.918 54.000 0.061 0.000 0.833 127 D CB -0.071 40.760 40.800 0.051 0.000 0.961 127 D HN 0.166 nan 8.370 nan 0.000 0.470 128 K N -0.051 120.377 120.400 0.047 0.000 2.155 128 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 128 K C 1.815 178.424 176.600 0.015 0.000 1.052 128 K CA 0.474 56.782 56.287 0.036 0.000 0.948 128 K CB -0.103 32.420 32.500 0.038 0.000 0.728 128 K HN 0.036 nan 8.250 nan 0.000 0.448 129 M N 1.175 120.769 119.600 -0.009 0.000 2.086 129 M HA -0.029 4.451 4.480 -0.000 0.000 0.261 129 M C 2.011 178.262 176.300 -0.082 0.000 1.067 129 M CA 1.782 57.021 55.300 -0.101 0.000 1.116 129 M CB -0.581 31.894 32.600 -0.208 0.000 1.348 129 M HN 0.100 nan 8.290 nan 0.000 0.407 130 A N -0.236 122.572 122.820 -0.021 0.000 1.877 130 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 130 A C 2.122 179.747 177.584 0.068 0.000 1.186 130 A CA 1.735 53.784 52.037 0.021 0.000 0.620 130 A CB -0.842 18.179 19.000 0.034 0.000 0.822 130 A HN 0.649 nan 8.150 nan 0.000 0.443 131 Q N -0.071 119.768 119.800 0.066 0.000 2.084 131 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 131 Q C 1.598 177.679 176.000 0.136 0.000 0.978 131 Q CA 1.796 57.668 55.803 0.115 0.000 0.844 131 Q CB -0.553 28.233 28.738 0.081 0.000 0.898 131 Q HN 0.626 nan 8.270 nan 0.000 0.426 132 D N -0.370 120.076 120.400 0.077 0.000 2.144 132 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 132 D C 1.688 178.047 176.300 0.098 0.000 0.984 132 D CA 1.364 55.406 54.000 0.070 0.000 0.834 132 D CB -0.060 40.753 40.800 0.022 0.000 0.955 132 D HN 0.234 nan 8.370 nan 0.000 0.465 133 T N -0.462 114.142 114.554 0.083 0.000 2.985 133 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 133 T C 1.675 176.507 174.700 0.219 0.000 1.076 133 T CA 0.372 62.551 62.100 0.132 0.000 1.135 133 T CB -0.236 68.656 68.868 0.040 0.000 0.890 133 T HN 0.181 nan 8.240 nan 0.000 0.480 134 Y N 2.602 122.945 120.300 0.072 0.000 2.163 134 Y HA -0.167 4.382 4.550 -0.000 0.000 0.288 134 Y C 2.494 178.438 175.900 0.074 0.000 1.136 134 Y CA 1.420 59.550 58.100 0.050 0.000 1.147 134 Y CB -0.926 37.537 38.460 0.006 0.000 0.987 134 Y HN 0.099 nan 8.280 nan 0.000 0.509 135 T N 1.225 115.741 114.554 -0.064 0.000 2.759 135 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 135 T C 1.586 176.258 174.700 -0.046 0.000 1.042 135 T CA 1.654 63.690 62.100 -0.107 0.000 1.140 135 T CB -0.885 68.006 68.868 0.038 0.000 0.864 135 T HN 0.492 nan 8.240 nan 0.000 0.455 136 F N 1.615 121.526 119.950 -0.066 0.000 2.126 136 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 136 F C 1.881 177.663 175.800 -0.031 0.000 1.096 136 F CA 0.841 58.827 58.000 -0.023 0.000 1.255 136 F CB -0.612 38.384 39.000 -0.006 0.000 0.997 136 F HN 0.008 nan 8.300 nan 0.000 0.479 137 L N 0.003 121.050 121.223 -0.293 0.000 2.027 137 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 137 L C 2.496 179.282 176.870 -0.140 0.000 1.074 137 L CA 1.423 56.049 54.840 -0.356 0.000 0.745 137 L CB -1.114 40.869 42.059 -0.127 0.000 0.898 137 L HN 0.082 nan 8.230 nan 0.000 0.433 138 V N -0.233 119.567 119.914 -0.190 0.000 2.324 138 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 138 V C 2.618 178.708 176.094 -0.006 0.000 1.060 138 V CA 1.651 63.936 62.300 -0.024 0.000 1.042 138 V CB -0.613 31.066 31.823 -0.240 0.000 0.650 138 V HN 0.416 nan 8.190 nan 0.000 0.450 139 K N -1.653 118.679 120.400 -0.115 0.000 2.155 139 K HA -0.173 4.146 4.320 -0.000 0.000 0.203 139 K C 1.794 178.274 176.600 -0.201 0.000 1.052 139 K CA 1.244 57.456 56.287 -0.125 0.000 0.948 139 K CB -0.399 32.055 32.500 -0.077 0.000 0.728 139 K HN 0.695 nan 8.250 nan 0.000 0.448 140 W N 0.861 121.840 121.300 -0.534 0.000 2.381 140 W HA -0.152 4.508 4.660 -0.000 0.000 0.301 140 W C 1.620 177.867 176.519 -0.454 0.000 1.205 140 W CA 1.174 58.120 57.345 -0.665 0.000 1.285 140 W CB -0.282 28.433 29.460 -1.243 0.000 1.133 140 W HN -0.098 nan 8.180 nan 0.000 0.521 141 F N 1.456 121.332 119.950 -0.124 0.000 2.171 141 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 141 F C 2.436 178.018 175.800 -0.363 0.000 1.090 141 F CA 1.853 59.749 58.000 -0.174 0.000 1.293 141 F CB -0.816 38.151 39.000 -0.056 0.000 1.013 141 F HN -0.099 nan 8.300 nan 0.000 0.486 142 E N -0.144 119.927 120.200 -0.215 0.000 2.150 142 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 142 E C 2.189 178.585 176.600 -0.341 0.000 0.985 142 E CA 0.690 56.917 56.400 -0.288 0.000 0.814 142 E CB -0.533 29.022 29.700 -0.241 0.000 0.752 142 E HN 0.423 nan 8.360 nan 0.000 0.466 143 R N -0.284 119.955 120.500 -0.434 0.000 2.153 143 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 143 R C 0.214 176.005 176.300 -0.849 0.000 1.072 143 R CA 0.532 56.275 56.100 -0.595 0.000 0.990 143 R CB 0.157 30.076 30.300 -0.636 0.000 0.889 143 R HN -0.022 nan 8.270 nan 0.000 0.452 144 F N 1.192 120.715 119.950 -0.712 0.000 2.471 144 F HA 0.355 4.882 4.527 -0.000 0.000 0.318 144 F C -1.663 173.946 175.800 -0.317 0.000 1.308 144 F CA -2.399 55.279 58.000 -0.538 0.000 1.162 144 F CB 1.841 40.212 39.000 -1.048 0.000 1.383 144 F HN -0.018 nan 8.300 nan 0.000 0.552 145 P HA -0.210 nan 4.420 nan 0.000 0.218 145 P C 1.125 178.358 177.300 -0.112 0.000 1.149 145 P CA 1.650 64.597 63.100 -0.254 0.000 0.817 145 P CB -0.140 31.367 31.700 -0.321 0.000 0.785 146 H N -2.440 116.662 119.070 0.054 0.000 2.557 146 H HA -0.088 4.468 4.556 -0.000 0.000 0.287 146 H C 0.972 176.272 175.328 -0.046 0.000 1.043 146 H CA 0.424 56.475 56.048 0.006 0.000 1.226 146 H CB -2.057 27.674 29.762 -0.052 0.000 1.361 146 H HN 0.246 nan 8.280 nan 0.000 0.592 147 Y N 0.673 121.255 120.300 0.469 0.000 2.457 147 Y HA 0.174 4.724 4.550 -0.000 0.000 0.263 147 Y C 0.394 176.567 175.900 0.454 0.000 1.164 147 Y CA -0.661 57.717 58.100 0.464 0.000 1.274 147 Y CB -0.014 38.757 38.460 0.518 0.000 1.097 147 Y HN 0.236 nan 8.280 nan 0.000 0.523 148 N N 0.568 119.501 118.700 0.388 0.000 2.412 148 N HA -0.132 4.608 4.740 -0.000 0.000 0.254 148 N C -0.589 175.040 175.510 0.199 0.000 1.232 148 N CA 0.565 53.702 53.050 0.146 0.000 0.880 148 N CB 0.069 38.597 38.487 0.068 0.000 1.076 148 N HN 0.284 nan 8.380 nan 0.000 0.458 149 Y N -1.712 118.630 120.300 0.069 0.000 4.881 149 Y HA -0.259 4.290 4.550 -0.000 0.000 0.241 149 Y C 0.731 176.706 175.900 0.125 0.000 0.985 149 Y CA 0.550 58.690 58.100 0.067 0.000 1.976 149 Y CB -1.626 36.871 38.460 0.060 0.000 1.528 149 Y HN 0.585 nan 8.280 nan 0.000 0.581 150 R N 2.440 123.117 120.500 0.295 0.000 2.643 150 R HA 0.153 4.493 4.340 -0.000 0.000 0.270 150 R C 0.337 176.818 176.300 0.302 0.000 1.061 150 R CA 0.026 56.316 56.100 0.315 0.000 1.107 150 R CB 0.364 30.922 30.300 0.429 0.000 0.999 150 R HN 0.300 nan 8.270 nan 0.000 0.460 151 E N 3.423 123.771 120.200 0.247 0.000 2.406 151 E HA -0.059 4.290 4.350 -0.000 0.000 0.258 151 E C -1.308 175.404 176.600 0.187 0.000 1.043 151 E CA 0.181 56.675 56.400 0.155 0.000 0.929 151 E CB 0.289 30.082 29.700 0.155 0.000 0.969 151 E HN 0.352 nan 8.360 nan 0.000 0.462 152 F N 5.610 125.484 119.950 -0.127 0.000 2.495 152 F HA 0.440 4.967 4.527 -0.000 0.000 0.327 152 F C -1.715 173.921 175.800 -0.274 0.000 1.103 152 F CA -0.659 57.328 58.000 -0.022 0.000 0.949 152 F CB 0.951 40.055 39.000 0.172 0.000 1.142 152 F HN 0.345 nan 8.300 nan 0.000 0.457 153 Y N 5.456 125.341 120.300 -0.692 0.000 2.512 153 Y HA 0.619 5.169 4.550 -0.000 0.000 0.348 153 Y C -0.659 174.854 175.900 -0.645 0.000 0.990 153 Y CA -1.120 56.693 58.100 -0.478 0.000 1.033 153 Y CB 1.858 40.206 38.460 -0.186 0.000 1.259 153 Y HN 0.361 nan 8.280 nan 0.000 0.461 154 I N 2.650 123.180 120.570 -0.066 0.000 2.378 154 I HA 0.746 4.916 4.170 -0.000 0.000 0.291 154 I C -0.350 175.816 176.117 0.081 0.000 0.992 154 I CA -0.526 60.767 61.300 -0.011 0.000 1.154 154 I CB 1.239 39.293 38.000 0.090 0.000 1.315 154 I HN 0.727 nan 8.210 nan 0.000 0.448 155 A N 4.474 127.330 122.820 0.060 0.000 2.469 155 A HA 1.033 5.353 4.320 -0.000 0.000 0.299 155 A C -0.266 177.129 177.584 -0.314 0.000 1.098 155 A CA -0.309 51.769 52.037 0.070 0.000 0.737 155 A CB 1.942 21.170 19.000 0.381 0.000 1.312 155 A HN 0.927 nan 8.150 nan 0.000 0.414 156 G N -0.571 107.872 108.800 -0.595 0.000 2.359 156 G HA2 0.368 4.328 3.960 -0.000 0.000 0.293 156 G HA3 0.368 4.328 3.960 -0.000 0.000 0.293 156 G C -1.036 173.475 174.900 -0.648 0.000 1.300 156 G CA -0.629 43.611 45.100 -1.433 0.000 0.888 156 G HN 0.643 nan 8.290 nan 0.000 0.541 157 E N 0.217 120.105 120.200 -0.519 0.000 2.354 157 E HA 0.429 4.779 4.350 -0.000 0.000 0.252 157 E C -0.038 176.484 176.600 -0.130 0.000 1.330 157 E CA 0.158 56.467 56.400 -0.151 0.000 1.658 157 E CB 0.627 30.337 29.700 0.015 0.000 1.460 157 E HN 0.500 nan 8.360 nan 0.000 0.435 158 S N -1.246 114.362 115.700 -0.153 0.000 2.619 158 S HA 0.385 4.855 4.470 -0.000 0.000 0.280 158 S C 0.885 175.429 174.600 -0.093 0.000 1.150 158 S CA -0.569 57.512 58.200 -0.197 0.000 0.978 158 S CB 1.441 64.370 63.200 -0.451 0.000 1.041 158 S HN 0.270 nan 8.310 nan 0.000 0.485 159 G N 2.283 111.062 108.800 -0.036 0.000 2.471 159 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.219 159 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.219 159 G C 1.064 176.008 174.900 0.073 0.000 1.125 159 G CA 0.572 45.691 45.100 0.031 0.000 0.775 159 G HN 0.879 nan 8.290 nan 0.000 0.548 160 H N -1.249 117.756 119.070 -0.109 0.000 2.379 160 H HA 0.117 4.673 4.556 -0.000 0.000 0.308 160 H C 2.276 177.693 175.328 0.148 0.000 1.047 160 H CA 0.294 56.342 56.048 0.000 0.000 1.371 160 H CB 0.115 29.878 29.762 0.001 0.000 1.449 160 H HN 0.222 nan 8.280 nan 0.000 0.564 161 F N 1.256 121.283 119.950 0.127 0.000 2.126 161 F HA -0.192 4.334 4.527 -0.000 0.000 0.299 161 F C 2.442 178.260 175.800 0.030 0.000 1.096 161 F CA 0.557 58.595 58.000 0.064 0.000 1.255 161 F CB -0.717 38.301 39.000 0.030 0.000 0.997 161 F HN 0.127 nan 8.300 nan 0.000 0.479 162 I N 0.401 121.083 120.570 0.187 0.000 2.193 162 I HA -0.126 4.044 4.170 -0.000 0.000 0.240 162 I C -0.236 175.941 176.117 0.101 0.000 1.084 162 I CA 1.142 62.504 61.300 0.104 0.000 1.365 162 I CB -2.824 35.198 38.000 0.037 0.000 1.064 162 I HN 0.031 nan 8.210 nan 0.000 0.410 163 P HA -0.146 nan 4.420 nan 0.000 0.216 163 P C 1.742 179.082 177.300 0.067 0.000 1.150 163 P CA 1.462 64.602 63.100 0.067 0.000 0.837 163 P CB -0.043 31.672 31.700 0.024 0.000 0.786 164 Q N -1.233 118.614 119.800 0.079 0.000 2.096 164 Q HA -0.065 4.275 4.340 -0.000 0.000 0.197 164 Q C 2.068 178.100 176.000 0.054 0.000 0.964 164 Q CA 0.720 56.565 55.803 0.069 0.000 0.838 164 Q CB -0.730 28.069 28.738 0.102 0.000 0.906 164 Q HN 0.150 nan 8.270 nan 0.000 0.444 165 L N 0.541 121.804 121.223 0.067 0.000 2.046 165 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 165 L C 2.087 178.939 176.870 -0.030 0.000 1.077 165 L CA 1.736 56.597 54.840 0.035 0.000 0.747 165 L CB -0.546 41.551 42.059 0.064 0.000 0.896 165 L HN 0.004 nan 8.230 nan 0.000 0.432 166 S N -0.682 115.008 115.700 -0.017 0.000 2.370 166 S HA -0.313 4.157 4.470 -0.000 0.000 0.226 166 S C 1.878 176.496 174.600 0.029 0.000 1.033 166 S CA 1.640 59.803 58.200 -0.063 0.000 1.011 166 S CB -0.436 62.900 63.200 0.227 0.000 0.852 166 S HN 0.639 nan 8.310 nan 0.000 0.457 167 Q N 0.599 120.443 119.800 0.073 0.000 2.135 167 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 167 Q C 1.982 177.992 176.000 0.016 0.000 0.981 167 Q CA 1.412 57.277 55.803 0.104 0.000 0.856 167 Q CB -0.096 28.684 28.738 0.070 0.000 0.902 167 Q HN 0.410 nan 8.270 nan 0.000 0.425 168 V N -0.289 119.569 119.914 -0.094 0.000 2.453 168 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 168 V C 2.226 178.076 176.094 -0.406 0.000 1.048 168 V CA 1.103 63.242 62.300 -0.268 0.000 1.049 168 V CB -0.073 31.572 31.823 -0.298 0.000 0.672 168 V HN 0.231 nan 8.190 nan 0.000 0.457 169 V N -0.591 119.155 119.914 -0.281 0.000 2.295 169 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 169 V C 2.225 178.235 176.094 -0.139 0.000 1.049 169 V CA 2.473 64.626 62.300 -0.246 0.000 1.024 169 V CB -0.746 30.854 31.823 -0.372 0.000 0.648 169 V HN 0.665 nan 8.190 nan 0.000 0.447 170 Y N 1.643 121.876 120.300 -0.112 0.000 2.089 170 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 170 Y C 2.675 178.554 175.900 -0.034 0.000 1.139 170 Y CA 1.740 59.865 58.100 0.042 0.000 1.123 170 Y CB -0.453 38.091 38.460 0.140 0.000 0.980 170 Y HN 0.075 nan 8.280 nan 0.000 0.493 171 R N 0.139 120.418 120.500 -0.370 0.000 2.249 171 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 171 R C 0.934 177.032 176.300 -0.336 0.000 1.121 171 R CA 1.169 57.028 56.100 -0.402 0.000 0.997 171 R CB -0.288 29.887 30.300 -0.207 0.000 0.867 171 R HN 0.423 nan 8.270 nan 0.000 0.465 172 N N 0.622 119.133 118.700 -0.315 0.000 2.238 172 N HA 0.001 4.741 4.740 -0.000 0.000 0.222 172 N C 0.652 176.046 175.510 -0.194 0.000 1.133 172 N CA 0.077 52.981 53.050 -0.243 0.000 0.854 172 N CB 0.656 38.976 38.487 -0.278 0.000 1.041 172 N HN 0.159 nan 8.380 nan 0.000 0.510 173 R N 0.734 121.106 120.500 -0.214 0.000 2.159 173 R HA -0.026 4.314 4.340 -0.000 0.000 0.237 173 R C 1.145 177.360 176.300 -0.141 0.000 1.131 173 R CA 1.144 57.146 56.100 -0.163 0.000 0.982 173 R CB -1.341 28.899 30.300 -0.101 0.000 0.868 173 R HN 0.228 nan 8.270 nan 0.000 0.453 174 N N 0.133 118.759 118.700 -0.123 0.000 2.457 174 N HA -0.002 4.738 4.740 -0.000 0.000 0.180 174 N C 0.805 176.274 175.510 -0.069 0.000 1.050 174 N CA 0.597 53.599 53.050 -0.079 0.000 0.906 174 N CB 0.006 38.455 38.487 -0.063 0.000 0.968 174 N HN 0.259 nan 8.380 nan 0.000 0.445 175 N N 0.079 118.730 118.700 -0.083 0.000 2.278 175 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 175 N C 0.202 175.660 175.510 -0.086 0.000 1.023 175 N CA 0.829 53.852 53.050 -0.046 0.000 0.862 175 N CB 0.026 38.506 38.487 -0.011 0.000 1.003 175 N HN 0.112 nan 8.380 nan 0.000 0.431 176 S N 1.090 116.655 115.700 -0.225 0.000 2.257 176 S HA 0.315 4.785 4.470 -0.000 0.000 0.191 176 S C -2.007 172.034 174.600 -0.932 0.000 1.386 176 S CA -1.134 56.672 58.200 -0.657 0.000 1.233 176 S CB 1.364 64.191 63.200 -0.622 0.000 1.138 176 S HN 0.071 nan 8.310 nan 0.000 0.483 177 P HA -0.123 nan 4.420 nan 0.000 0.225 177 P C 1.130 178.015 177.300 -0.692 0.000 1.148 177 P CA 0.720 63.605 63.100 -0.359 0.000 0.779 177 P CB -0.414 31.281 31.700 -0.007 0.000 0.780 178 F N -1.227 118.275 119.950 -0.747 0.000 2.771 178 F HA 0.198 4.725 4.527 -0.000 0.000 0.299 178 F C 0.974 176.102 175.800 -1.119 0.000 1.177 178 F CA -0.427 56.730 58.000 -1.405 0.000 1.450 178 F CB -1.420 37.020 39.000 -0.934 0.000 1.114 178 F HN -0.259 nan 8.300 nan 0.000 0.587 179 I N 2.364 122.284 120.570 -1.083 0.000 2.282 179 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 179 I C 0.176 176.111 176.117 -0.304 0.000 1.090 179 I CA -0.424 60.393 61.300 -0.805 0.000 1.231 179 I CB -0.023 37.575 38.000 -0.672 0.000 1.434 179 I HN 0.002 nan 8.210 nan 0.000 0.487 180 N N 6.487 125.105 118.700 -0.137 0.000 3.050 180 N HA 0.004 4.744 4.740 -0.000 0.000 0.289 180 N C -0.630 175.006 175.510 0.211 0.000 1.209 180 N CA -0.285 52.810 53.050 0.075 0.000 1.154 180 N CB -0.052 38.508 38.487 0.122 0.000 1.444 180 N HN 0.269 nan 8.380 nan 0.000 0.529 181 F N 2.018 122.017 119.950 0.082 0.000 2.502 181 F HA 0.190 4.717 4.527 -0.000 0.000 0.371 181 F C 1.149 176.930 175.800 -0.031 0.000 1.083 181 F CA -0.080 57.992 58.000 0.120 0.000 1.174 181 F CB 0.930 40.041 39.000 0.185 0.000 1.096 181 F HN 0.370 nan 8.300 nan 0.000 0.545 182 Q N 4.100 123.524 119.800 -0.626 0.000 2.390 182 Q HA 0.368 4.708 4.340 -0.000 0.000 0.216 182 Q C 0.936 176.539 176.000 -0.661 0.000 0.916 182 Q CA 0.789 56.206 55.803 -0.643 0.000 0.911 182 Q CB 0.691 28.985 28.738 -0.739 0.000 1.035 182 Q HN 0.856 nan 8.270 nan 0.000 0.541 183 G N 0.407 108.746 108.800 -0.768 0.000 2.325 183 G HA2 0.449 4.409 3.960 -0.000 0.000 0.295 183 G HA3 0.449 4.409 3.960 -0.000 0.000 0.295 183 G C -1.961 172.928 174.900 -0.019 0.000 1.274 183 G CA -0.595 44.267 45.100 -0.397 0.000 0.857 183 G HN 0.103 nan 8.290 nan 0.000 0.499 184 L N -2.201 119.070 121.223 0.080 0.000 2.409 184 L HA 0.960 5.300 4.340 -0.000 0.000 0.262 184 L C -1.373 175.551 176.870 0.090 0.000 0.992 184 L CA -1.247 53.682 54.840 0.148 0.000 0.817 184 L CB 2.280 44.451 42.059 0.187 0.000 1.350 184 L HN 0.679 nan 8.230 nan 0.000 0.411 185 L N 3.237 124.516 121.223 0.094 0.000 2.319 185 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 185 L C -1.062 175.856 176.870 0.080 0.000 1.005 185 L CA -0.282 54.608 54.840 0.083 0.000 0.828 185 L CB 1.813 43.936 42.059 0.107 0.000 1.227 185 L HN 0.515 nan 8.230 nan 0.000 0.415 186 V N 4.001 123.951 119.914 0.061 0.000 2.370 186 V HA 0.551 4.670 4.120 -0.000 0.000 0.283 186 V C 0.188 176.318 176.094 0.059 0.000 1.023 186 V CA -0.406 61.916 62.300 0.036 0.000 0.857 186 V CB 1.386 33.224 31.823 0.026 0.000 0.985 186 V HN 0.833 nan 8.190 nan 0.000 0.443 187 S N 3.183 118.919 115.700 0.060 0.000 2.525 187 S HA 0.421 4.891 4.470 -0.000 0.000 0.290 187 S C 0.582 175.222 174.600 0.065 0.000 1.152 187 S CA -0.136 58.125 58.200 0.102 0.000 1.072 187 S CB 0.942 64.256 63.200 0.189 0.000 1.027 187 S HN 1.237 nan 8.310 nan 0.000 0.500 188 S N 1.937 117.680 115.700 0.071 0.000 3.317 188 S HA -0.126 4.344 4.470 -0.000 0.000 0.358 188 S C 0.391 175.017 174.600 0.043 0.000 0.945 188 S CA 0.462 58.700 58.200 0.062 0.000 1.279 188 S CB -2.113 61.140 63.200 0.088 0.000 0.905 188 S HN 1.123 nan 8.310 nan 0.000 0.507 189 G N -0.152 108.660 108.800 0.020 0.000 2.453 189 G HA2 0.638 4.598 3.960 -0.000 0.000 0.323 189 G HA3 0.638 4.598 3.960 -0.000 0.000 0.323 189 G C -0.300 174.588 174.900 -0.021 0.000 1.198 189 G CA -1.265 43.836 45.100 0.003 0.000 0.959 189 G HN 0.405 nan 8.290 nan 0.000 0.482 190 L N 0.766 121.965 121.223 -0.041 0.000 2.410 190 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 190 L C 1.203 178.062 176.870 -0.018 0.000 1.152 190 L CA -0.132 54.648 54.840 -0.100 0.000 0.855 190 L CB 1.292 43.208 42.059 -0.239 0.000 1.129 190 L HN 0.643 nan 8.230 nan 0.000 0.463 191 T N 0.167 114.700 114.554 -0.035 0.000 3.057 191 T HA 0.078 4.428 4.350 -0.000 0.000 0.254 191 T C 0.254 174.941 174.700 -0.022 0.000 0.965 191 T CA -0.047 62.032 62.100 -0.035 0.000 0.978 191 T CB 0.269 69.124 68.868 -0.023 0.000 1.169 191 T HN 0.567 nan 8.240 nan 0.000 0.489 192 N N 1.075 119.789 118.700 0.023 0.000 2.542 192 N HA 0.112 4.852 4.740 -0.000 0.000 0.288 192 N C -1.013 174.577 175.510 0.133 0.000 1.115 192 N CA -0.095 52.991 53.050 0.060 0.000 0.924 192 N CB 1.990 40.509 38.487 0.054 0.000 1.526 192 N HN -0.232 nan 8.380 nan 0.000 0.515 193 D N 1.137 121.643 120.400 0.176 0.000 2.133 193 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 193 D C 1.380 177.803 176.300 0.204 0.000 0.997 193 D CA 1.279 55.443 54.000 0.272 0.000 0.840 193 D CB -0.066 40.810 40.800 0.128 0.000 0.947 193 D HN 0.653 nan 8.370 nan 0.000 0.452 194 H N 0.920 120.028 119.070 0.063 0.000 2.326 194 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 194 H C 1.654 177.018 175.328 0.060 0.000 1.081 194 H CA 1.307 57.379 56.048 0.040 0.000 1.334 194 H CB 0.474 30.245 29.762 0.016 0.000 1.385 194 H HN 0.031 nan 8.280 nan 0.000 0.504 195 E N 0.719 121.040 120.200 0.202 0.000 2.046 195 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 195 E C 2.010 178.652 176.600 0.069 0.000 0.982 195 E CA 0.682 57.157 56.400 0.124 0.000 0.800 195 E CB -0.326 29.443 29.700 0.114 0.000 0.756 195 E HN 0.544 nan 8.360 nan 0.000 0.449 196 D N 0.373 120.830 120.400 0.094 0.000 2.182 196 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 196 D C 1.888 178.272 176.300 0.140 0.000 0.986 196 D CA 0.934 54.981 54.000 0.078 0.000 0.847 196 D CB -0.140 40.681 40.800 0.034 0.000 0.942 196 D HN 0.099 nan 8.370 nan 0.000 0.467 197 M N 0.115 119.849 119.600 0.223 0.000 2.156 197 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 197 M C 1.890 178.275 176.300 0.142 0.000 1.067 197 M CA 1.065 56.511 55.300 0.244 0.000 1.131 197 M CB -0.198 32.458 32.600 0.094 0.000 1.368 197 M HN -0.078 nan 8.290 nan 0.000 0.416 198 I N -0.575 120.007 120.570 0.021 0.000 2.226 198 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 198 I C 2.343 178.475 176.117 0.025 0.000 1.100 198 I CA 1.356 62.667 61.300 0.019 0.000 1.374 198 I CB -1.295 36.676 38.000 -0.048 0.000 1.057 198 I HN 0.469 nan 8.210 nan 0.000 0.413 199 G N 0.520 109.316 108.800 -0.008 0.000 2.422 199 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.218 199 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.218 199 G C 1.734 176.537 174.900 -0.163 0.000 1.146 199 G CA 0.604 45.678 45.100 -0.042 0.000 0.769 199 G HN 0.213 nan 8.290 nan 0.000 0.547 200 M N -0.642 118.773 119.600 -0.309 0.000 2.067 200 M HA 0.091 4.571 4.480 -0.000 0.000 0.260 200 M C 2.284 177.859 176.300 -1.208 0.000 1.069 200 M CA 1.338 56.102 55.300 -0.894 0.000 1.117 200 M CB -0.250 31.767 32.600 -0.972 0.000 1.334 200 M HN 0.247 nan 8.290 nan 0.000 0.407 201 F N 0.373 119.976 119.950 -0.577 0.000 2.171 201 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 201 F C 2.386 178.183 175.800 -0.005 0.000 1.090 201 F CA 1.394 59.258 58.000 -0.227 0.000 1.293 201 F CB -0.444 38.517 39.000 -0.064 0.000 1.013 201 F HN 0.201 nan 8.300 nan 0.000 0.486 202 E N -0.899 119.394 120.200 0.155 0.000 2.072 202 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 202 E C 2.364 179.190 176.600 0.377 0.000 0.982 202 E CA 1.297 57.857 56.400 0.267 0.000 0.803 202 E CB -0.403 29.419 29.700 0.203 0.000 0.755 202 E HN 0.226 nan 8.360 nan 0.000 0.453 203 S N 0.019 115.826 115.700 0.179 0.000 2.382 203 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 203 S C 1.566 176.414 174.600 0.413 0.000 1.027 203 S CA 0.831 59.197 58.200 0.277 0.000 0.991 203 S CB -0.170 63.065 63.200 0.059 0.000 0.823 203 S HN 0.352 nan 8.310 nan 0.000 0.469 204 W N 0.455 121.837 121.300 0.135 0.000 2.381 204 W HA 0.029 4.689 4.660 -0.000 0.000 0.301 204 W C 2.122 178.722 176.519 0.135 0.000 1.205 204 W CA -0.216 57.158 57.345 0.048 0.000 1.285 204 W CB -1.676 27.727 29.460 -0.094 0.000 1.133 204 W HN 0.526 nan 8.180 nan 0.000 0.521 205 W N 0.569 122.016 121.300 0.246 0.000 2.358 205 W HA -0.234 4.426 4.660 -0.000 0.000 0.303 205 W C 2.251 178.762 176.519 -0.012 0.000 1.208 205 W CA 2.489 59.880 57.345 0.076 0.000 1.274 205 W CB -0.752 28.699 29.460 -0.015 0.000 1.138 205 W HN -0.062 nan 8.180 nan 0.000 0.515 206 H N -2.518 116.786 119.070 0.390 0.000 2.559 206 H HA -0.017 4.539 4.556 -0.000 0.000 0.273 206 H C 0.775 176.079 175.328 -0.039 0.000 1.000 206 H CA 1.472 57.627 56.048 0.179 0.000 1.195 206 H CB -0.140 29.761 29.762 0.232 0.000 1.368 206 H HN 0.212 nan 8.280 nan 0.000 0.592 207 H N -1.208 117.928 119.070 0.110 0.000 2.520 207 H HA 0.243 4.799 4.556 -0.000 0.000 0.284 207 H C 1.372 176.673 175.328 -0.045 0.000 1.037 207 H CA 0.355 56.441 56.048 0.063 0.000 1.168 207 H CB 0.459 30.280 29.762 0.097 0.000 1.497 207 H HN 0.419 nan 8.280 nan 0.000 0.547 208 G N 1.032 109.762 108.800 -0.116 0.000 2.249 208 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 208 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 208 G C 0.830 175.656 174.900 -0.125 0.000 1.036 208 G CA 0.735 45.712 45.100 -0.206 0.000 0.824 208 G HN 0.471 nan 8.290 nan 0.000 0.504 209 L N -0.935 120.244 121.223 -0.073 0.000 2.354 209 L HA 0.394 4.734 4.340 -0.000 0.000 0.212 209 L C 1.742 178.544 176.870 -0.114 0.000 1.091 209 L CA 0.906 55.677 54.840 -0.114 0.000 0.828 209 L CB -0.249 41.709 42.059 -0.168 0.000 0.973 209 L HN 0.616 nan 8.230 nan 0.000 0.461 210 I N -4.234 116.320 120.570 -0.026 0.000 3.239 210 I HA 0.557 4.726 4.170 -0.000 0.000 0.314 210 I C 0.064 176.235 176.117 0.089 0.000 1.126 210 I CA -0.822 60.504 61.300 0.044 0.000 0.973 210 I CB 2.002 40.111 38.000 0.182 0.000 1.252 210 I HN -0.140 nan 8.210 nan 0.000 0.463 211 S N 0.282 116.069 115.700 0.145 0.000 2.693 211 S HA 0.305 4.775 4.470 -0.000 0.000 0.276 211 S C 0.257 175.054 174.600 0.329 0.000 1.192 211 S CA -0.349 57.955 58.200 0.174 0.000 0.994 211 S CB 1.433 64.700 63.200 0.111 0.000 1.012 211 S HN 0.701 nan 8.310 nan 0.000 0.550 212 D N 1.277 121.882 120.400 0.341 0.000 2.104 212 D HA -0.131 4.508 4.640 -0.000 0.000 0.194 212 D C 2.043 178.425 176.300 0.136 0.000 0.994 212 D CA 1.770 55.946 54.000 0.293 0.000 0.830 212 D CB -0.220 40.706 40.800 0.211 0.000 0.959 212 D HN 0.823 nan 8.370 nan 0.000 0.452 213 E N 0.270 120.537 120.200 0.111 0.000 2.208 213 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 213 E C 1.815 178.460 176.600 0.074 0.000 0.988 213 E CA 0.783 57.221 56.400 0.064 0.000 0.828 213 E CB -0.886 28.843 29.700 0.049 0.000 0.763 213 E HN 0.175 nan 8.360 nan 0.000 0.478 214 T N 1.523 116.156 114.554 0.130 0.000 2.777 214 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 214 T C 1.806 176.620 174.700 0.189 0.000 1.040 214 T CA 1.194 63.398 62.100 0.173 0.000 1.141 214 T CB -0.086 68.920 68.868 0.231 0.000 0.868 214 T HN 0.120 nan 8.240 nan 0.000 0.444 215 R N 1.292 121.929 120.500 0.228 0.000 2.073 215 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 215 R C 1.581 177.843 176.300 -0.064 0.000 1.134 215 R CA 1.771 57.981 56.100 0.182 0.000 0.952 215 R CB -0.510 29.884 30.300 0.157 0.000 0.850 215 R HN 0.344 nan 8.270 nan 0.000 0.433 216 D N -0.162 120.196 120.400 -0.069 0.000 2.178 216 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 216 D C 1.910 178.127 176.300 -0.139 0.000 0.974 216 D CA 1.070 55.003 54.000 -0.111 0.000 0.841 216 D CB -0.080 40.672 40.800 -0.080 0.000 0.953 216 D HN 0.161 nan 8.370 nan 0.000 0.478 217 S N 0.267 115.894 115.700 -0.121 0.000 2.371 217 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 217 S C 2.134 176.577 174.600 -0.262 0.000 1.029 217 S CA 1.053 59.175 58.200 -0.129 0.000 0.978 217 S CB -0.477 62.690 63.200 -0.055 0.000 0.833 217 S HN 0.388 nan 8.310 nan 0.000 0.466 218 G N 1.939 110.436 108.800 -0.505 0.000 2.446 218 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 218 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 218 G C 1.234 175.600 174.900 -0.889 0.000 1.168 218 G CA 0.744 45.122 45.100 -1.203 0.000 0.771 218 G HN 0.352 nan 8.290 nan 0.000 0.551 219 L N 0.443 121.300 121.223 -0.611 0.000 2.201 219 L HA 0.118 4.458 4.340 -0.000 0.000 0.212 219 L C 2.586 179.328 176.870 -0.214 0.000 1.105 219 L CA 1.487 56.136 54.840 -0.319 0.000 0.775 219 L CB -0.569 41.370 42.059 -0.200 0.000 0.913 219 L HN 0.249 nan 8.230 nan 0.000 0.440 220 K N -0.793 119.490 120.400 -0.195 0.000 2.076 220 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 220 K C 1.785 178.321 176.600 -0.106 0.000 1.051 220 K CA 1.437 57.651 56.287 -0.122 0.000 0.949 220 K CB 0.277 32.718 32.500 -0.100 0.000 0.726 220 K HN 0.275 nan 8.250 nan 0.000 0.443 221 V N -2.883 116.957 119.914 -0.123 0.000 3.523 221 V HA 0.036 4.156 4.120 -0.000 0.000 0.255 221 V C 1.737 177.789 176.094 -0.070 0.000 1.226 221 V CA 0.130 62.384 62.300 -0.077 0.000 1.092 221 V CB 0.090 31.885 31.823 -0.046 0.000 0.817 221 V HN 0.254 nan 8.190 nan 0.000 0.458 222 c N -0.342 118.201 118.600 -0.095 0.000 2.527 222 c HA 0.323 4.893 4.570 -0.000 0.000 0.280 222 c C -1.490 172.548 174.090 -0.086 0.000 1.353 222 c CA -0.019 56.282 56.329 -0.047 0.000 1.749 222 c CB -0.898 41.668 42.510 0.094 0.000 2.088 222 c HN 0.440 nan 8.230 nan 0.000 0.508 223 P HA 0.303 nan 4.420 nan 0.000 0.267 223 P C 0.656 177.911 177.300 -0.075 0.000 1.209 223 P CA 2.039 65.024 63.100 -0.192 0.000 0.763 223 P CB 0.052 31.537 31.700 -0.359 0.000 0.816 224 G N 1.881 110.667 108.800 -0.024 0.000 2.436 224 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.204 224 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.204 224 G C 0.399 175.272 174.900 -0.045 0.000 1.026 224 G CA -0.257 44.867 45.100 0.040 0.000 0.658 224 G HN 0.551 nan 8.290 nan 0.000 0.499 225 T N 1.683 116.167 114.554 -0.117 0.000 2.856 225 T HA 0.489 4.838 4.350 -0.000 0.000 0.306 225 T C 0.663 175.193 174.700 -0.283 0.000 1.062 225 T CA 0.961 62.958 62.100 -0.171 0.000 1.083 225 T CB 1.439 70.199 68.868 -0.180 0.000 0.984 225 T HN 0.803 nan 8.240 nan 0.000 0.542 226 S N 0.374 115.934 115.700 -0.233 0.000 2.586 226 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 226 S C 0.795 175.140 174.600 -0.426 0.000 1.281 226 S CA -0.727 57.330 58.200 -0.238 0.000 1.035 226 S CB 0.063 63.223 63.200 -0.067 0.000 0.962 226 S HN 0.516 nan 8.310 nan 0.000 0.512 227 F N 2.366 122.119 119.950 -0.329 0.000 2.234 227 F HA 0.063 4.590 4.527 -0.000 0.000 0.296 227 F C 2.274 177.884 175.800 -0.317 0.000 1.089 227 F CA 0.632 58.348 58.000 -0.474 0.000 1.343 227 F CB -0.146 38.265 39.000 -0.981 0.000 1.040 227 F HN 0.464 nan 8.300 nan 0.000 0.498 228 M N -1.089 118.398 119.600 -0.188 0.000 2.349 228 M HA -0.012 4.468 4.480 -0.000 0.000 0.266 228 M C -0.069 175.944 176.300 -0.479 0.000 1.076 228 M CA 1.424 56.543 55.300 -0.301 0.000 1.126 228 M CB -1.175 31.141 32.600 -0.473 0.000 1.392 228 M HN 0.108 nan 8.290 nan 0.000 0.440 229 H N -0.062 118.986 119.070 -0.037 0.000 2.380 229 H HA 0.276 4.832 4.556 -0.000 0.000 0.231 229 H C -2.170 173.110 175.328 -0.079 0.000 1.415 229 H CA -1.575 54.450 56.048 -0.039 0.000 1.433 229 H CB 0.415 30.166 29.762 -0.018 0.000 1.544 229 H HN 0.104 nan 8.280 nan 0.000 0.503 230 P HA 0.043 nan 4.420 nan 0.000 0.277 230 P C 0.411 177.684 177.300 -0.045 0.000 1.240 230 P CA -0.416 62.621 63.100 -0.105 0.000 0.798 230 P CB 1.352 32.938 31.700 -0.191 0.000 0.979 231 T N -1.348 113.177 114.554 -0.047 0.000 2.860 231 T HA 0.178 4.528 4.350 -0.000 0.000 0.299 231 T C -1.323 173.372 174.700 -0.008 0.000 1.045 231 T CA -1.363 60.724 62.100 -0.020 0.000 1.071 231 T CB -0.048 68.808 68.868 -0.021 0.000 0.985 231 T HN 0.303 nan 8.240 nan 0.000 0.537 232 P HA -0.112 nan 4.420 nan 0.000 0.218 232 P C 0.958 178.276 177.300 0.029 0.000 1.148 232 P CA 1.173 64.284 63.100 0.018 0.000 0.822 232 P CB 0.187 31.897 31.700 0.016 0.000 0.784 233 E N -0.213 120.000 120.200 0.021 0.000 2.051 233 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 233 E C 2.389 179.017 176.600 0.046 0.000 0.991 233 E CA 1.291 57.706 56.400 0.025 0.000 0.799 233 E CB -1.559 28.146 29.700 0.009 0.000 0.748 233 E HN 0.264 nan 8.360 nan 0.000 0.449 234 c N 0.440 119.064 118.600 0.040 0.000 2.457 234 c HA -0.086 4.484 4.570 -0.000 0.000 0.278 234 c C 2.591 176.778 174.090 0.162 0.000 1.309 234 c CA 1.417 57.798 56.329 0.087 0.000 1.735 234 c CB -1.142 41.384 42.510 0.027 0.000 1.992 234 c HN 0.433 nan 8.230 nan 0.000 0.493 235 T N 0.809 115.423 114.554 0.099 0.000 2.759 235 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 235 T C 1.585 176.407 174.700 0.203 0.000 1.042 235 T CA 2.095 64.278 62.100 0.138 0.000 1.140 235 T CB -0.431 68.474 68.868 0.061 0.000 0.864 235 T HN 0.783 nan 8.240 nan 0.000 0.455 236 E N 1.262 121.549 120.200 0.146 0.000 2.077 236 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 236 E C 2.045 178.746 176.600 0.170 0.000 0.989 236 E CA 1.217 57.695 56.400 0.131 0.000 0.800 236 E CB -0.697 29.054 29.700 0.085 0.000 0.746 236 E HN 0.312 nan 8.360 nan 0.000 0.452 237 V N 0.404 120.441 119.914 0.205 0.000 2.358 237 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 237 V C 2.139 178.456 176.094 0.372 0.000 1.047 237 V CA 1.776 64.222 62.300 0.244 0.000 1.035 237 V CB -0.856 31.092 31.823 0.208 0.000 0.658 237 V HN 0.502 nan 8.190 nan 0.000 0.452 238 W N 1.288 122.740 121.300 0.252 0.000 2.342 238 W HA -0.182 4.478 4.660 0.000 0.000 0.297 238 W C 2.185 178.790 176.519 0.144 0.000 1.213 238 W CA 1.856 59.365 57.345 0.273 0.000 1.251 238 W CB -0.340 29.268 29.460 0.247 0.000 1.136 238 W HN 0.349 nan 8.180 nan 0.000 0.526 239 N N 0.583 119.484 118.700 0.335 0.000 2.270 239 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 239 N C 1.592 177.140 175.510 0.063 0.000 1.016 239 N CA 1.418 54.575 53.050 0.178 0.000 0.870 239 N CB -0.372 38.212 38.487 0.162 0.000 0.979 239 N HN 0.275 nan 8.380 nan 0.000 0.431 240 K N 0.934 121.382 120.400 0.080 0.000 2.025 240 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 240 K C 2.116 178.706 176.600 -0.018 0.000 1.049 240 K CA 1.222 57.533 56.287 0.040 0.000 0.933 240 K CB -0.132 32.410 32.500 0.071 0.000 0.714 240 K HN 0.064 nan 8.250 nan 0.000 0.438 241 A N 1.726 124.529 122.820 -0.028 0.000 1.908 241 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 241 A C 2.150 179.499 177.584 -0.392 0.000 1.181 241 A CA 1.380 53.310 52.037 -0.178 0.000 0.627 241 A CB -0.759 18.119 19.000 -0.205 0.000 0.818 241 A HN 0.166 nan 8.150 nan 0.000 0.445 242 L N -1.070 119.912 121.223 -0.401 0.000 2.141 242 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 242 L C 3.048 179.773 176.870 -0.242 0.000 1.094 242 L CA 0.925 55.529 54.840 -0.392 0.000 0.763 242 L CB -0.782 41.110 42.059 -0.279 0.000 0.908 242 L HN 0.461 nan 8.230 nan 0.000 0.437 243 A N 0.537 123.266 122.820 -0.151 0.000 1.877 243 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 243 A C 2.125 179.638 177.584 -0.119 0.000 1.186 243 A CA 1.506 53.481 52.037 -0.104 0.000 0.620 243 A CB -0.472 18.497 19.000 -0.053 0.000 0.822 243 A HN 0.422 nan 8.150 nan 0.000 0.443 244 E N -0.265 119.861 120.200 -0.124 0.000 2.267 244 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 244 E C 2.036 178.540 176.600 -0.160 0.000 0.998 244 E CA 1.270 57.600 56.400 -0.116 0.000 0.830 244 E CB -0.179 29.464 29.700 -0.094 0.000 0.751 244 E HN 0.736 nan 8.360 nan 0.000 0.491 245 Q N -0.278 119.381 119.800 -0.235 0.000 2.378 245 Q HA 0.052 4.392 4.340 -0.000 0.000 0.205 245 Q C 1.095 176.978 176.000 -0.194 0.000 0.954 245 Q CA 0.298 55.943 55.803 -0.263 0.000 0.901 245 Q CB 0.368 28.866 28.738 -0.400 0.000 0.981 245 Q HN 0.296 nan 8.270 nan 0.000 0.483 246 G N 1.880 110.588 108.800 -0.155 0.000 2.552 246 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.265 246 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.265 246 G C -0.030 174.804 174.900 -0.110 0.000 1.234 246 G CA 0.120 45.153 45.100 -0.112 0.000 0.944 246 G HN 0.410 nan 8.290 nan 0.000 0.568 247 N N 1.071 119.721 118.700 -0.083 0.000 2.466 247 N HA 0.308 5.048 4.740 -0.000 0.000 0.251 247 N C 1.053 176.520 175.510 -0.072 0.000 1.164 247 N CA 0.376 53.384 53.050 -0.069 0.000 0.888 247 N CB -0.621 37.840 38.487 -0.045 0.000 1.177 247 N HN 0.765 nan 8.380 nan 0.000 0.498 248 I N -2.922 117.585 120.570 -0.105 0.000 2.823 248 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 248 I C 0.435 176.493 176.117 -0.099 0.000 1.091 248 I CA -0.826 60.407 61.300 -0.112 0.000 1.365 248 I CB 0.555 38.453 38.000 -0.169 0.000 1.427 248 I HN -0.012 nan 8.210 nan 0.000 0.583 249 N N 6.334 124.991 118.700 -0.072 0.000 2.399 249 N HA 0.180 4.920 4.740 -0.000 0.000 0.259 249 N C -1.591 173.866 175.510 -0.089 0.000 1.160 249 N CA -2.282 50.748 53.050 -0.033 0.000 0.946 249 N CB 0.743 39.237 38.487 0.012 0.000 1.156 249 N HN 0.482 nan 8.380 nan 0.000 0.489 250 P HA -0.073 nan 4.420 nan 0.000 0.234 250 P C 0.263 177.333 177.300 -0.384 0.000 1.167 250 P CA 0.889 63.790 63.100 -0.331 0.000 0.763 250 P CB -0.013 31.430 31.700 -0.428 0.000 0.835 251 Y N -0.433 119.794 120.300 -0.121 0.000 2.511 251 Y HA 0.195 4.745 4.550 -0.000 0.000 0.279 251 Y C 1.014 176.863 175.900 -0.085 0.000 1.157 251 Y CA 0.593 58.635 58.100 -0.096 0.000 1.300 251 Y CB 0.354 38.746 38.460 -0.113 0.000 1.052 251 Y HN -0.063 nan 8.280 nan 0.000 0.529 252 T N 0.192 114.743 114.554 -0.004 0.000 3.888 252 T HA 0.153 4.503 4.350 -0.000 0.000 0.274 252 T C 0.449 175.085 174.700 -0.107 0.000 0.639 252 T CA -0.404 61.681 62.100 -0.024 0.000 1.047 252 T CB -0.809 68.077 68.868 0.031 0.000 1.111 252 T HN 0.333 nan 8.240 nan 0.000 0.497 253 I N 0.320 120.736 120.570 -0.257 0.000 3.176 253 I HA 0.173 4.343 4.170 -0.000 0.000 0.275 253 I C 0.632 176.451 176.117 -0.497 0.000 1.298 253 I CA 0.738 61.789 61.300 -0.416 0.000 1.445 253 I CB -0.324 37.333 38.000 -0.572 0.000 1.075 253 I HN 0.459 nan 8.210 nan 0.000 0.482 254 Y N 1.915 122.215 120.300 0.000 0.000 2.444 254 Y HA 0.213 4.763 4.550 0.000 0.000 0.249 254 Y C 1.550 177.451 175.900 0.002 0.000 1.134 254 Y CA -0.374 57.728 58.100 0.003 0.000 1.261 254 Y CB -0.332 38.136 38.460 0.012 0.000 1.143 254 Y HN 0.180 nan 8.280 nan 0.000 0.523 255 T N -0.216 114.389 114.554 0.086 0.000 2.849 255 T HA 0.358 4.707 4.350 -0.000 0.000 0.284 255 T C -2.252 172.469 174.700 0.036 0.000 1.004 255 T CA -1.770 60.368 62.100 0.063 0.000 1.021 255 T CB 1.046 69.942 68.868 0.048 0.000 1.013 255 T HN -0.078 nan 8.240 nan 0.000 0.527 256 P HA 0.205 nan 4.420 nan 0.000 0.276 256 P C -0.360 176.950 177.300 0.017 0.000 1.230 256 P CA -0.355 62.758 63.100 0.021 0.000 0.776 256 P CB 0.307 32.020 31.700 0.022 0.000 0.888 257 T N 2.172 116.733 114.554 0.011 0.000 2.918 257 T HA 0.055 4.404 4.350 -0.000 0.000 0.302 257 T C 0.332 175.043 174.700 0.017 0.000 1.045 257 T CA -0.145 61.963 62.100 0.012 0.000 1.114 257 T CB 0.343 69.213 68.868 0.003 0.000 0.965 257 T HN 0.546 nan 8.240 nan 0.000 0.540 258 C N 4.982 124.296 119.300 0.024 0.000 2.464 258 C HA 0.122 4.582 4.460 -0.000 0.000 0.370 258 C C 1.927 176.929 174.990 0.020 0.000 1.267 258 C CA -0.809 58.224 59.018 0.025 0.000 1.781 258 C CB -1.484 26.278 27.740 0.036 0.000 2.431 258 C HN 0.979 nan 8.230 nan 0.000 0.556 259 D N 3.941 124.349 120.400 0.015 0.000 2.133 259 D HA -0.255 4.385 4.640 -0.000 0.000 0.195 259 D C 1.165 177.471 176.300 0.009 0.000 0.997 259 D CA 0.912 54.918 54.000 0.010 0.000 0.840 259 D CB -0.359 40.447 40.800 0.008 0.000 0.947 259 D HN 0.718 nan 8.370 nan 0.000 0.452 260 R N 1.916 122.421 120.500 0.010 0.000 2.824 260 R HA -0.013 4.327 4.340 -0.000 0.000 0.240 260 R C 0.973 177.278 176.300 0.008 0.000 1.548 260 R CA 0.012 56.116 56.100 0.006 0.000 1.119 260 R CB -0.085 30.218 30.300 0.004 0.000 1.189 260 R HN 0.247 nan 8.270 nan 0.000 0.596 261 E N 1.453 121.657 120.200 0.008 0.000 2.478 261 E HA -0.011 4.339 4.350 -0.000 0.000 0.198 261 E C -1.292 175.313 176.600 0.009 0.000 1.046 261 E CA -0.307 56.099 56.400 0.011 0.000 0.870 261 E CB -0.401 29.303 29.700 0.008 0.000 0.818 261 E HN 0.418 nan 8.360 nan 0.000 0.527 262 P HA 0.021 nan 4.420 nan 0.000 0.245 262 P C -0.734 176.560 177.300 -0.009 0.000 1.670 262 P CA 0.112 63.209 63.100 -0.004 0.000 1.146 262 P CB 0.262 31.955 31.700 -0.011 0.000 1.954 263 S N 2.824 118.530 115.700 0.009 0.000 2.552 263 S HA 0.083 4.553 4.470 -0.000 0.000 0.289 263 S C -1.062 173.517 174.600 -0.034 0.000 1.304 263 S CA -1.026 57.185 58.200 0.019 0.000 1.063 263 S CB 0.292 63.542 63.200 0.084 0.000 0.848 263 S HN 0.144 nan 8.310 nan 0.000 0.499 264 P HA 0.032 nan 4.420 nan 0.000 0.228 264 P C -0.915 176.191 177.300 -0.322 0.000 1.151 264 P CA 0.965 63.874 63.100 -0.319 0.000 0.770 264 P CB -0.010 31.361 31.700 -0.549 0.000 0.786 265 Y N -0.158 120.186 120.300 0.074 0.000 2.345 265 Y HA 0.282 4.832 4.550 -0.000 0.000 0.331 265 Y C 1.364 177.340 175.900 0.126 0.000 0.959 265 Y CA -0.516 57.692 58.100 0.180 0.000 1.204 265 Y CB 1.216 39.771 38.460 0.158 0.000 1.135 265 Y HN -0.183 nan 8.280 nan 0.000 0.477 266 Q N 1.688 121.639 119.800 0.251 0.000 2.281 266 Q HA 0.249 4.589 4.340 -0.000 0.000 0.215 266 Q C 0.288 176.251 176.000 -0.061 0.000 0.867 266 Q CA 0.187 56.038 55.803 0.079 0.000 0.940 266 Q CB 0.982 29.753 28.738 0.055 0.000 1.111 266 Q HN 0.513 nan 8.270 nan 0.000 0.513 267 R N 0.467 120.802 120.500 -0.275 0.000 2.892 267 R HA 0.390 4.730 4.340 -0.000 0.000 0.265 267 R C -0.129 175.801 176.300 -0.616 0.000 1.025 267 R CA -0.810 54.932 56.100 -0.597 0.000 0.982 267 R CB 1.218 30.886 30.300 -1.055 0.000 1.185 267 R HN -0.056 nan 8.270 nan 0.000 0.484 268 R N 2.003 122.203 120.500 -0.500 0.000 2.893 268 R HA 0.147 4.487 4.340 -0.000 0.000 0.243 268 R C -0.600 175.267 176.300 -0.723 0.000 1.481 268 R CA -0.151 55.671 56.100 -0.462 0.000 1.250 268 R CB -0.508 29.535 30.300 -0.429 0.000 1.213 268 R HN 0.242 nan 8.270 nan 0.000 0.609 269 F N 2.454 122.251 119.950 -0.255 0.000 2.578 269 F HA 0.028 4.555 4.527 -0.000 0.000 0.381 269 F C 0.602 176.245 175.800 -0.261 0.000 1.069 269 F CA 0.174 58.036 58.000 -0.230 0.000 1.231 269 F CB 0.221 39.174 39.000 -0.078 0.000 1.086 269 F HN 0.348 nan 8.300 nan 0.000 0.564 270 W N 0.000 121.418 121.300 0.197 0.000 2.388 270 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 270 W CA 0.000 57.383 57.345 0.062 0.000 1.226 270 W CB 0.000 29.412 29.460 -0.080 0.000 1.126 270 W HN 0.000 nan 8.180 nan 0.000 0.535