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 2fr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.578 176.600 -0.037 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 L N 2.423 123.600 121.223 -0.076 0.000 2.410 2 L HA 0.425 4.764 4.340 -0.000 0.000 0.273 2 L C 0.431 177.280 176.870 -0.035 0.000 1.144 2 L CA 1.232 55.992 54.840 -0.133 0.000 0.863 2 L CB 0.658 42.452 42.059 -0.441 0.000 1.140 2 L HN 0.690 nan 8.230 nan 0.000 0.463 3 Q N 4.549 124.340 119.800 -0.015 0.000 2.330 3 Q HA 0.701 5.041 4.340 -0.000 0.000 0.269 3 Q C -0.850 175.174 176.000 0.040 0.000 1.022 3 Q CA -0.876 54.946 55.803 0.032 0.000 0.796 3 Q CB 1.970 30.726 28.738 0.030 0.000 1.271 3 Q HN 0.498 nan 8.270 nan 0.000 0.450 4 M N 2.469 122.111 119.600 0.069 0.000 2.080 4 M HA 0.368 4.847 4.480 -0.000 0.000 0.350 4 M C -0.551 175.797 176.300 0.081 0.000 1.173 4 M CA -0.663 54.676 55.300 0.066 0.000 1.052 4 M CB 0.640 33.278 32.600 0.063 0.000 1.577 4 M HN 0.631 nan 8.290 nan 0.000 0.455 5 T N 3.968 118.569 114.554 0.078 0.000 2.832 5 T HA 0.373 4.723 4.350 -0.000 0.000 0.313 5 T C 0.320 175.083 174.700 0.106 0.000 1.035 5 T CA -0.433 61.718 62.100 0.085 0.000 0.950 5 T CB 0.587 69.497 68.868 0.070 0.000 0.984 5 T HN 0.498 nan 8.240 nan 0.000 0.486 6 Q N 2.077 121.949 119.800 0.121 0.000 2.259 6 Q HA 0.631 4.971 4.340 -0.000 0.000 0.246 6 Q C -0.214 175.861 176.000 0.125 0.000 0.920 6 Q CA -0.554 55.341 55.803 0.152 0.000 0.895 6 Q CB 1.101 29.947 28.738 0.179 0.000 1.220 6 Q HN 0.812 nan 8.270 nan 0.000 0.439 7 S N 1.055 116.835 115.700 0.133 0.000 2.550 7 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 7 S C -2.881 171.775 174.600 0.093 0.000 1.145 7 S CA -1.431 56.826 58.200 0.095 0.000 0.852 7 S CB 1.812 65.056 63.200 0.074 0.000 1.119 7 S HN 0.372 nan 8.310 nan 0.000 0.465 8 P HA 0.376 nan 4.420 nan 0.000 0.276 8 P C 0.776 178.112 177.300 0.059 0.000 1.244 8 P CA -0.404 62.728 63.100 0.054 0.000 0.801 8 P CB 0.802 32.527 31.700 0.041 0.000 1.006 9 A N 1.556 124.404 122.820 0.046 0.000 1.902 9 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 9 A C 1.330 178.937 177.584 0.037 0.000 1.181 9 A CA 1.735 53.795 52.037 0.039 0.000 0.623 9 A CB -0.767 18.247 19.000 0.024 0.000 0.818 9 A HN 0.624 nan 8.150 nan 0.000 0.443 10 S N -1.797 113.925 115.700 0.036 0.000 2.536 10 S HA 0.674 5.144 4.470 -0.000 0.000 0.287 10 S C -1.252 173.383 174.600 0.059 0.000 1.101 10 S CA -0.586 57.645 58.200 0.051 0.000 0.950 10 S CB 1.180 64.399 63.200 0.031 0.000 1.056 10 S HN 0.440 nan 8.310 nan 0.000 0.481 11 L N 3.145 124.420 121.223 0.086 0.000 2.410 11 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 11 L C -0.831 176.122 176.870 0.138 0.000 0.983 11 L CA -0.297 54.594 54.840 0.085 0.000 0.822 11 L CB 2.283 44.375 42.059 0.055 0.000 1.285 11 L HN 0.718 nan 8.230 nan 0.000 0.409 12 S N 3.152 118.935 115.700 0.138 0.000 2.462 12 S HA 0.899 5.369 4.470 -0.000 0.000 0.294 12 S C -0.261 174.449 174.600 0.184 0.000 1.144 12 S CA -0.412 57.903 58.200 0.192 0.000 1.088 12 S CB 1.720 65.033 63.200 0.188 0.000 1.009 12 S HN 0.753 nan 8.310 nan 0.000 0.484 13 A N 2.426 125.401 122.820 0.257 0.000 2.533 13 A HA 0.921 5.240 4.320 -0.000 0.000 0.293 13 A C -0.790 176.949 177.584 0.259 0.000 1.228 13 A CA -0.779 51.394 52.037 0.228 0.000 0.689 13 A CB 1.126 20.240 19.000 0.190 0.000 1.303 13 A HN 0.630 nan 8.150 nan 0.000 0.444 14 S N -0.990 114.837 115.700 0.212 0.000 2.599 14 S HA 0.598 5.068 4.470 -0.000 0.000 0.294 14 S C -0.447 174.292 174.600 0.232 0.000 1.094 14 S CA -0.566 57.737 58.200 0.173 0.000 0.931 14 S CB 1.656 64.899 63.200 0.072 0.000 1.093 14 S HN 0.811 nan 8.310 nan 0.000 0.488 15 V N 1.968 122.010 119.914 0.213 0.000 2.673 15 V HA 0.360 4.479 4.120 -0.000 0.000 0.303 15 V C 1.504 177.640 176.094 0.069 0.000 1.046 15 V CA 1.517 63.918 62.300 0.167 0.000 1.126 15 V CB 0.060 31.963 31.823 0.133 0.000 0.934 15 V HN 1.350 nan 8.190 nan 0.000 0.487 16 G N 3.302 112.118 108.800 0.026 0.000 2.184 16 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 16 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 16 G C 0.137 175.025 174.900 -0.019 0.000 0.975 16 G CA 0.455 45.550 45.100 -0.008 0.000 0.642 16 G HN 0.756 nan 8.290 nan 0.000 0.536 17 E N 0.263 120.457 120.200 -0.010 0.000 2.349 17 E HA 0.580 4.930 4.350 -0.000 0.000 0.262 17 E C -0.062 176.495 176.600 -0.072 0.000 1.088 17 E CA -0.070 56.317 56.400 -0.023 0.000 0.899 17 E CB 0.613 30.319 29.700 0.010 0.000 1.044 17 E HN 0.083 nan 8.360 nan 0.000 0.420 18 T N 2.454 116.962 114.554 -0.076 0.000 2.758 18 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 18 T C -0.764 173.871 174.700 -0.109 0.000 0.981 18 T CA -0.701 61.332 62.100 -0.112 0.000 0.965 18 T CB 0.622 69.432 68.868 -0.098 0.000 0.927 18 T HN 0.338 nan 8.240 nan 0.000 0.448 19 V N 1.492 121.314 119.914 -0.155 0.000 2.919 19 V HA 0.919 5.039 4.120 -0.000 0.000 0.316 19 V C -0.269 175.718 176.094 -0.179 0.000 1.077 19 V CA -0.772 61.440 62.300 -0.147 0.000 0.977 19 V CB 2.067 33.793 31.823 -0.162 0.000 1.039 19 V HN 0.761 nan 8.190 nan 0.000 0.441 20 T N 4.216 118.685 114.554 -0.142 0.000 2.937 20 T HA 0.622 4.971 4.350 -0.000 0.000 0.297 20 T C -0.442 174.188 174.700 -0.117 0.000 0.991 20 T CA -0.101 61.912 62.100 -0.146 0.000 0.990 20 T CB 0.984 69.796 68.868 -0.093 0.000 0.991 20 T HN 0.650 nan 8.240 nan 0.000 0.440 21 I N 3.657 124.124 120.570 -0.171 0.000 2.353 21 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 21 I C 0.962 177.115 176.117 0.060 0.000 0.992 21 I CA -0.731 60.527 61.300 -0.069 0.000 1.268 21 I CB 1.553 39.465 38.000 -0.146 0.000 1.387 21 I HN 0.627 nan 8.210 nan 0.000 0.478 22 T N 2.122 116.781 114.554 0.174 0.000 2.925 22 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 22 T C -0.643 174.284 174.700 0.378 0.000 1.021 22 T CA -0.754 61.503 62.100 0.261 0.000 1.042 22 T CB 1.795 70.755 68.868 0.153 0.000 1.037 22 T HN 0.709 nan 8.240 nan 0.000 0.481 23 c N 2.137 120.983 118.600 0.410 0.000 2.446 23 c HA 0.888 5.458 4.570 -0.000 0.000 0.329 23 c C 0.252 174.499 174.090 0.262 0.000 1.166 23 c CA -0.166 56.331 56.329 0.281 0.000 1.341 23 c CB -0.354 42.221 42.510 0.108 0.000 1.970 23 c HN 1.452 nan 8.230 nan 0.000 0.452 24 R N 3.121 123.725 120.500 0.175 0.000 2.668 24 R HA 0.951 5.291 4.340 -0.000 0.000 0.279 24 R C -0.225 176.145 176.300 0.117 0.000 0.976 24 R CA 0.082 56.273 56.100 0.153 0.000 0.978 24 R CB 1.256 31.613 30.300 0.097 0.000 1.133 24 R HN 1.962 nan 8.270 nan 0.000 0.484 25 A N 0.595 123.483 122.820 0.113 0.000 2.342 25 A HA 0.532 4.851 4.320 -0.000 0.000 0.323 25 A C 1.399 178.998 177.584 0.025 0.000 1.125 25 A CA 0.119 52.192 52.037 0.060 0.000 0.785 25 A CB 1.379 20.425 19.000 0.077 0.000 1.221 25 A HN 1.749 nan 8.150 nan 0.000 0.463 26 S N 1.714 117.416 115.700 0.003 0.000 2.380 26 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 26 S C 0.537 175.130 174.600 -0.012 0.000 1.043 26 S CA 1.885 60.083 58.200 -0.005 0.000 1.038 26 S CB -0.377 62.814 63.200 -0.015 0.000 0.872 26 S HN 0.772 nan 8.310 nan 0.000 0.456 27 E N 0.508 120.696 120.200 -0.019 0.000 2.404 27 E HA 0.387 4.737 4.350 -0.000 0.000 0.264 27 E C -1.048 175.527 176.600 -0.043 0.000 0.946 27 E CA -1.121 55.264 56.400 -0.024 0.000 0.806 27 E CB 0.498 30.195 29.700 -0.005 0.000 1.334 27 E HN 0.269 nan 8.360 nan 0.000 0.429 28 N N 1.595 120.233 118.700 -0.104 0.000 2.454 28 N HA -0.004 4.736 4.740 -0.000 0.000 0.260 28 N C 0.078 175.402 175.510 -0.310 0.000 1.218 28 N CA 0.370 53.279 53.050 -0.236 0.000 0.904 28 N CB 0.245 38.499 38.487 -0.388 0.000 1.065 28 N HN 0.560 nan 8.380 nan 0.000 0.462 29 I N 0.373 120.749 120.570 -0.323 0.000 3.817 29 I HA 0.272 4.442 4.170 -0.000 0.000 0.325 29 I C -0.337 175.434 176.117 -0.576 0.000 1.550 29 I CA -0.688 60.359 61.300 -0.421 0.000 1.100 29 I CB -0.496 37.468 38.000 -0.061 0.000 1.216 29 I HN 0.459 nan 8.210 nan 0.000 0.481 30 Y N 1.706 121.708 120.300 -0.497 0.000 2.864 30 Y HA -0.456 4.094 4.550 -0.000 0.000 0.468 30 Y C 2.058 177.749 175.900 -0.349 0.000 1.175 30 Y CA 1.988 59.751 58.100 -0.563 0.000 2.601 30 Y CB -1.394 36.454 38.460 -1.020 0.000 1.207 30 Y HN 0.442 nan 8.280 nan 0.000 0.627 31 S N -1.225 114.246 115.700 -0.382 0.000 2.556 31 S HA 0.174 4.644 4.470 -0.000 0.000 0.216 31 S C -0.277 174.286 174.600 -0.062 0.000 0.970 31 S CA 0.089 58.255 58.200 -0.056 0.000 0.912 31 S CB -0.234 62.967 63.200 0.003 0.000 0.790 31 S HN 0.392 nan 8.310 nan 0.000 0.504 32 Y N 2.738 122.941 120.300 -0.161 0.000 2.735 32 Y HA 0.567 5.117 4.550 -0.000 0.000 0.354 32 Y C 0.151 175.609 175.900 -0.737 0.000 1.288 32 Y CA -1.758 55.956 58.100 -0.643 0.000 1.836 32 Y CB -0.438 37.713 38.460 -0.515 0.000 1.920 32 Y HN 0.245 nan 8.280 nan 0.000 0.438 33 L N 1.598 122.585 121.223 -0.393 0.000 2.385 33 L HA 0.902 5.242 4.340 -0.000 0.000 0.273 33 L C -0.878 175.922 176.870 -0.117 0.000 0.990 33 L CA -0.635 53.935 54.840 -0.451 0.000 0.821 33 L CB 1.768 43.145 42.059 -1.137 0.000 1.279 33 L HN 0.314 nan 8.230 nan 0.000 0.412 34 A N 4.205 126.958 122.820 -0.112 0.000 2.356 34 A HA 0.807 5.126 4.320 -0.000 0.000 0.323 34 A C -2.051 175.347 177.584 -0.310 0.000 1.119 34 A CA -0.508 51.489 52.037 -0.066 0.000 0.790 34 A CB 1.059 20.091 19.000 0.055 0.000 1.273 34 A HN 0.759 nan 8.150 nan 0.000 0.452 35 W N 0.056 121.248 121.300 -0.180 0.000 2.739 35 W HA 0.646 5.306 4.660 -0.000 0.000 0.331 35 W C -1.373 174.949 176.519 -0.329 0.000 1.049 35 W CA -0.002 57.304 57.345 -0.065 0.000 1.234 35 W CB 1.679 31.163 29.460 0.039 0.000 1.404 35 W HN 0.607 nan 8.180 nan 0.000 0.477 36 Y N 1.323 121.896 120.300 0.456 0.000 2.446 36 Y HA 0.379 4.929 4.550 -0.000 0.000 0.345 36 Y C 0.094 176.147 175.900 0.256 0.000 0.984 36 Y CA -1.332 56.949 58.100 0.303 0.000 1.058 36 Y CB 2.000 40.627 38.460 0.279 0.000 1.220 36 Y HN 0.301 nan 8.280 nan 0.000 0.455 37 Q N 2.402 122.307 119.800 0.175 0.000 2.235 37 Q HA 0.436 4.775 4.340 -0.000 0.000 0.256 37 Q C -1.418 174.571 176.000 -0.018 0.000 0.951 37 Q CA -0.849 54.858 55.803 -0.159 0.000 0.890 37 Q CB 1.781 30.352 28.738 -0.279 0.000 1.279 37 Q HN 0.806 nan 8.270 nan 0.000 0.444 38 Q N 1.621 121.376 119.800 -0.076 0.000 2.274 38 Q HA 0.323 4.663 4.340 -0.000 0.000 0.268 38 Q C -1.708 174.282 176.000 -0.018 0.000 1.015 38 Q CA -0.569 55.249 55.803 0.025 0.000 0.775 38 Q CB 1.750 30.584 28.738 0.160 0.000 1.256 38 Q HN 0.336 nan 8.270 nan 0.000 0.442 39 K N 1.870 122.270 120.400 -0.001 0.000 2.110 39 K HA 0.275 4.595 4.320 -0.000 0.000 0.263 39 K C -0.763 175.860 176.600 0.040 0.000 0.975 39 K CA -0.743 55.555 56.287 0.020 0.000 0.895 39 K CB 1.352 33.869 32.500 0.028 0.000 1.060 39 K HN 0.777 nan 8.250 nan 0.000 0.448 40 Q N 0.312 120.145 119.800 0.054 0.000 2.269 40 Q HA 0.281 4.621 4.340 -0.000 0.000 0.300 40 Q C 0.916 176.942 176.000 0.043 0.000 1.070 40 Q CA 0.757 56.594 55.803 0.056 0.000 0.957 40 Q CB -0.078 28.699 28.738 0.065 0.000 1.131 40 Q HN 0.986 nan 8.270 nan 0.000 0.377 41 G N 1.608 110.431 108.800 0.038 0.000 2.141 41 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 41 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 41 G C -0.386 174.526 174.900 0.019 0.000 0.982 41 G CA 0.060 45.177 45.100 0.028 0.000 0.662 41 G HN 0.507 nan 8.290 nan 0.000 0.527 42 K N 0.044 120.455 120.400 0.018 0.000 2.443 42 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 42 K C 0.123 176.725 176.600 0.003 0.000 0.972 42 K CA -0.632 55.662 56.287 0.012 0.000 0.833 42 K CB 1.495 34.006 32.500 0.017 0.000 1.317 42 K HN 0.126 nan 8.250 nan 0.000 0.441 43 S N 2.438 118.136 115.700 -0.003 0.000 2.572 43 S HA 0.216 4.686 4.470 -0.000 0.000 0.279 43 S C -2.142 172.460 174.600 0.003 0.000 1.341 43 S CA -0.697 57.495 58.200 -0.014 0.000 1.043 43 S CB -0.017 63.176 63.200 -0.012 0.000 0.887 43 S HN 0.300 nan 8.310 nan 0.000 0.516 44 P HA 0.219 nan 4.420 nan 0.000 0.271 44 P C -0.684 176.679 177.300 0.106 0.000 1.233 44 P CA -0.303 62.832 63.100 0.058 0.000 0.789 44 P CB 0.420 32.127 31.700 0.012 0.000 0.951 45 Q N 0.133 120.035 119.800 0.171 0.000 2.331 45 Q HA 0.435 4.775 4.340 -0.000 0.000 0.272 45 Q C -1.183 174.938 176.000 0.201 0.000 1.062 45 Q CA -1.158 54.735 55.803 0.150 0.000 0.806 45 Q CB 2.268 31.035 28.738 0.047 0.000 1.312 45 Q HN 0.258 nan 8.270 nan 0.000 0.431 46 L N 2.914 124.225 121.223 0.148 0.000 2.410 46 L HA 0.128 4.468 4.340 -0.000 0.000 0.273 46 L C -0.216 176.588 176.870 -0.110 0.000 1.152 46 L CA 0.803 55.584 54.840 -0.097 0.000 0.855 46 L CB 0.321 42.354 42.059 -0.043 0.000 1.129 46 L HN 0.797 nan 8.230 nan 0.000 0.463 47 L N 4.596 125.723 121.223 -0.161 0.000 2.349 47 L HA 0.314 4.654 4.340 -0.000 0.000 0.200 47 L C -0.274 176.571 176.870 -0.042 0.000 1.064 47 L CA 0.058 54.818 54.840 -0.134 0.000 0.821 47 L CB 0.154 42.127 42.059 -0.142 0.000 1.027 47 L HN 0.396 nan 8.230 nan 0.000 0.476 48 V N -0.466 119.462 119.914 0.024 0.000 2.808 48 V HA 0.350 4.470 4.120 -0.000 0.000 0.308 48 V C -1.378 174.785 176.094 0.115 0.000 1.099 48 V CA -0.803 61.543 62.300 0.076 0.000 0.920 48 V CB 1.778 33.728 31.823 0.213 0.000 1.014 48 V HN 0.206 nan 8.190 nan 0.000 0.425 49 Y N 1.553 121.884 120.300 0.052 0.000 2.570 49 Y HA 0.753 5.303 4.550 -0.000 0.000 0.345 49 Y C 0.372 176.394 175.900 0.202 0.000 1.014 49 Y CA -1.489 56.653 58.100 0.070 0.000 1.063 49 Y CB 1.128 39.531 38.460 -0.095 0.000 1.272 49 Y HN 0.558 nan 8.280 nan 0.000 0.477 50 N N 0.760 119.789 118.700 0.548 0.000 2.735 50 N HA -0.265 4.475 4.740 -0.000 0.000 0.248 50 N C 0.643 176.278 175.510 0.209 0.000 1.083 50 N CA 1.625 54.918 53.050 0.406 0.000 0.703 50 N CB -1.124 37.559 38.487 0.327 0.000 1.005 50 N HN 1.701 nan 8.380 nan 0.000 0.550 51 A N -1.953 120.996 122.820 0.214 0.000 2.617 51 A HA -0.389 3.931 4.320 -0.000 0.000 0.236 51 A C 1.505 179.228 177.584 0.231 0.000 0.514 51 A CA 2.359 54.559 52.037 0.272 0.000 1.126 51 A CB -1.372 17.855 19.000 0.377 0.000 1.393 51 A HN 0.552 nan 8.150 nan 0.000 0.693 52 K N -1.001 119.460 120.400 0.102 0.000 2.491 52 K HA 0.273 4.593 4.320 -0.000 0.000 0.211 52 K C -0.077 176.488 176.600 -0.057 0.000 1.210 52 K CA 0.781 57.093 56.287 0.042 0.000 1.003 52 K CB 0.881 33.405 32.500 0.040 0.000 1.009 52 K HN 0.405 nan 8.250 nan 0.000 0.577 53 T N 2.570 117.003 114.554 -0.201 0.000 2.749 53 T HA 0.301 4.651 4.350 -0.000 0.000 0.295 53 T C 0.069 174.567 174.700 -0.336 0.000 0.936 53 T CA -0.434 61.454 62.100 -0.353 0.000 1.060 53 T CB 0.453 68.887 68.868 -0.724 0.000 0.904 53 T HN 0.036 nan 8.240 nan 0.000 0.500 54 L N 2.828 123.966 121.223 -0.141 0.000 2.453 54 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 54 L C 1.123 177.998 176.870 0.008 0.000 1.182 54 L CA -0.688 54.121 54.840 -0.051 0.000 0.858 54 L CB 0.120 42.181 42.059 0.003 0.000 1.120 54 L HN 0.672 nan 8.230 nan 0.000 0.474 55 A N 2.360 125.226 122.820 0.077 0.000 2.313 55 A HA 0.491 4.811 4.320 -0.000 0.000 0.261 55 A C 0.410 178.047 177.584 0.088 0.000 1.090 55 A CA -0.032 52.104 52.037 0.164 0.000 0.807 55 A CB 0.243 19.316 19.000 0.123 0.000 1.055 55 A HN 0.795 nan 8.150 nan 0.000 0.492 56 E N -0.678 119.572 120.200 0.083 0.000 2.376 56 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 56 E C 1.254 177.876 176.600 0.035 0.000 1.009 56 E CA 0.410 56.843 56.400 0.054 0.000 0.902 56 E CB -0.137 29.591 29.700 0.045 0.000 0.972 56 E HN 2.523 nan 8.360 nan 0.000 0.439 57 G N 0.836 109.656 108.800 0.033 0.000 2.279 57 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 57 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 57 G C 0.703 175.620 174.900 0.028 0.000 1.015 57 G CA -0.020 45.096 45.100 0.028 0.000 0.621 57 G HN 1.426 nan 8.290 nan 0.000 0.506 58 V N 3.881 123.804 119.914 0.016 0.000 2.493 58 V HA 0.337 4.456 4.120 -0.000 0.000 0.292 58 V C -1.109 175.036 176.094 0.084 0.000 1.016 58 V CA -0.557 61.743 62.300 0.000 0.000 1.097 58 V CB 0.631 32.421 31.823 -0.054 0.000 0.947 58 V HN 0.279 nan 8.190 nan 0.000 0.479 59 P HA 0.070 nan 4.420 nan 0.000 0.267 59 P C 0.783 178.213 177.300 0.216 0.000 1.200 59 P CA -0.014 63.203 63.100 0.195 0.000 0.772 59 P CB 0.457 32.305 31.700 0.245 0.000 0.855 60 S N 2.036 117.801 115.700 0.108 0.000 2.603 60 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 60 S C 1.409 176.023 174.600 0.024 0.000 0.972 60 S CA 0.095 58.335 58.200 0.068 0.000 0.935 60 S CB -0.690 62.529 63.200 0.031 0.000 0.769 60 S HN 0.543 nan 8.310 nan 0.000 0.536 61 R N -0.020 120.472 120.500 -0.014 0.000 2.189 61 R HA 0.149 4.489 4.340 -0.000 0.000 0.218 61 R C -0.316 175.820 176.300 -0.273 0.000 1.074 61 R CA 0.271 56.271 56.100 -0.166 0.000 0.991 61 R CB -0.562 29.584 30.300 -0.257 0.000 0.883 61 R HN 0.394 nan 8.270 nan 0.000 0.457 62 F N 2.271 122.177 119.950 -0.073 0.000 2.427 62 F HA 0.240 4.767 4.527 -0.000 0.000 0.352 62 F C 0.560 176.300 175.800 -0.100 0.000 1.100 62 F CA -0.096 57.842 58.000 -0.104 0.000 1.191 62 F CB 1.439 40.397 39.000 -0.070 0.000 1.128 62 F HN 0.100 nan 8.300 nan 0.000 0.533 63 S N 1.696 117.410 115.700 0.023 0.000 2.541 63 S HA 0.880 5.350 4.470 -0.000 0.000 0.271 63 S C -0.761 173.801 174.600 -0.063 0.000 1.133 63 S CA -0.740 57.452 58.200 -0.013 0.000 0.876 63 S CB 1.696 64.874 63.200 -0.036 0.000 1.105 63 S HN 0.949 nan 8.310 nan 0.000 0.470 64 G N 0.829 109.620 108.800 -0.014 0.000 2.482 64 G HA2 0.736 4.696 3.960 -0.000 0.000 0.317 64 G HA3 0.736 4.696 3.960 -0.000 0.000 0.317 64 G C -0.666 174.292 174.900 0.096 0.000 1.241 64 G CA -0.547 44.571 45.100 0.030 0.000 0.967 64 G HN 1.515 nan 8.290 nan 0.000 0.482 65 S N -0.563 115.225 115.700 0.148 0.000 2.685 65 S HA 0.978 5.448 4.470 -0.000 0.000 0.282 65 S C 0.038 174.742 174.600 0.173 0.000 1.159 65 S CA -0.150 58.121 58.200 0.118 0.000 0.833 65 S CB 1.801 65.022 63.200 0.035 0.000 1.151 65 S HN 2.560 nan 8.310 nan 0.000 0.485 66 G N -0.965 107.843 108.800 0.015 0.000 2.408 66 G HA2 0.551 4.511 3.960 -0.000 0.000 0.682 66 G HA3 0.551 4.511 3.960 -0.000 0.000 0.682 66 G C -0.524 174.122 174.900 -0.424 0.000 1.303 66 G CA -0.080 44.857 45.100 -0.272 0.000 0.966 66 G HN 2.289 nan 8.290 nan 0.000 0.560 67 S N -1.747 113.405 115.700 -0.912 0.000 2.614 67 S HA 0.997 5.467 4.470 -0.000 0.000 0.280 67 S C 1.263 175.503 174.600 -0.600 0.000 1.111 67 S CA 1.135 58.998 58.200 -0.561 0.000 0.847 67 S CB 0.661 63.727 63.200 -0.223 0.000 1.079 67 S HN 3.074 nan 8.310 nan 0.000 0.452 68 G N 0.841 109.458 108.800 -0.305 0.000 2.652 68 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.278 68 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.278 68 G C 1.204 176.023 174.900 -0.135 0.000 1.263 68 G CA 1.776 46.729 45.100 -0.245 0.000 0.966 68 G HN 2.326 nan 8.290 nan 0.000 0.544 69 T N -2.008 112.457 114.554 -0.148 0.000 2.990 69 T HA 0.534 4.884 4.350 -0.000 0.000 0.250 69 T C 0.823 175.526 174.700 0.005 0.000 1.041 69 T CA 1.596 63.688 62.100 -0.013 0.000 1.010 69 T CB 0.731 69.581 68.868 -0.029 0.000 1.003 69 T HN 0.626 nan 8.240 nan 0.000 0.499 70 Q N 0.252 119.899 119.800 -0.255 0.000 2.330 70 Q HA 0.689 5.029 4.340 -0.000 0.000 0.269 70 Q C -1.882 173.850 176.000 -0.446 0.000 1.022 70 Q CA -0.735 54.963 55.803 -0.176 0.000 0.796 70 Q CB 1.192 29.857 28.738 -0.121 0.000 1.271 70 Q HN 0.384 nan 8.270 nan 0.000 0.450 71 F N 0.401 120.413 119.950 0.103 0.000 2.613 71 F HA 0.760 5.287 4.527 -0.000 0.000 0.314 71 F C -0.285 175.683 175.800 0.280 0.000 1.075 71 F CA -0.617 57.497 58.000 0.190 0.000 0.945 71 F CB 2.509 41.644 39.000 0.224 0.000 1.310 71 F HN 0.538 nan 8.300 nan 0.000 0.467 72 S N 1.335 117.308 115.700 0.456 0.000 2.556 72 S HA 0.759 5.229 4.470 -0.000 0.000 0.271 72 S C -1.948 172.622 174.600 -0.051 0.000 1.135 72 S CA -0.773 57.567 58.200 0.232 0.000 0.858 72 S CB 2.113 65.354 63.200 0.069 0.000 1.114 72 S HN 0.664 nan 8.310 nan 0.000 0.468 73 L N 1.587 122.496 121.223 -0.523 0.000 2.319 73 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 73 L C -0.507 176.078 176.870 -0.474 0.000 1.005 73 L CA -0.274 54.075 54.840 -0.818 0.000 0.828 73 L CB 1.187 42.226 42.059 -1.700 0.000 1.227 73 L HN 0.850 nan 8.230 nan 0.000 0.415 74 K N 5.560 125.773 120.400 -0.311 0.000 2.159 74 K HA 0.582 4.902 4.320 -0.000 0.000 0.266 74 K C -1.154 175.265 176.600 -0.302 0.000 0.975 74 K CA -0.574 55.559 56.287 -0.257 0.000 0.865 74 K CB 0.952 33.348 32.500 -0.173 0.000 1.087 74 K HN 0.702 nan 8.250 nan 0.000 0.446 75 I N 3.870 124.221 120.570 -0.364 0.000 2.405 75 I HA 0.104 4.274 4.170 -0.000 0.000 0.280 75 I C -0.341 175.556 176.117 -0.367 0.000 1.027 75 I CA -0.957 60.039 61.300 -0.506 0.000 1.161 75 I CB 1.120 38.725 38.000 -0.659 0.000 1.300 75 I HN 0.585 nan 8.210 nan 0.000 0.463 76 N N 5.786 124.301 118.700 -0.309 0.000 2.406 76 N HA 0.299 5.039 4.740 -0.000 0.000 0.265 76 N C 0.323 175.716 175.510 -0.195 0.000 1.203 76 N CA 0.697 53.624 53.050 -0.206 0.000 0.945 76 N CB 0.410 38.804 38.487 -0.155 0.000 1.165 76 N HN 0.881 nan 8.380 nan 0.000 0.485 77 S N 2.345 117.949 115.700 -0.159 0.000 3.516 77 S HA -0.161 4.309 4.470 -0.000 0.000 0.562 77 S C 0.138 174.642 174.600 -0.159 0.000 0.655 77 S CA 0.006 58.132 58.200 -0.124 0.000 1.400 77 S CB -1.937 61.210 63.200 -0.089 0.000 0.946 77 S HN 0.701 nan 8.310 nan 0.000 0.871 78 L N 3.052 124.179 121.223 -0.161 0.000 2.525 78 L HA 0.174 4.514 4.340 -0.000 0.000 0.278 78 L C 0.959 177.775 176.870 -0.089 0.000 1.218 78 L CA -0.058 54.660 54.840 -0.204 0.000 0.878 78 L CB 0.485 42.406 42.059 -0.231 0.000 1.127 78 L HN 0.728 nan 8.230 nan 0.000 0.492 79 Q N 3.698 123.444 119.800 -0.090 0.000 2.248 79 Q HA 0.306 4.646 4.340 -0.000 0.000 0.263 79 Q C -1.718 174.359 176.000 0.129 0.000 1.007 79 Q CA -2.169 53.648 55.803 0.024 0.000 0.877 79 Q CB 0.909 29.655 28.738 0.014 0.000 1.315 79 Q HN 0.248 nan 8.270 nan 0.000 0.454 80 P HA -0.192 nan 4.420 nan 0.000 0.217 80 P C 0.365 177.846 177.300 0.301 0.000 1.148 80 P CA 1.518 64.787 63.100 0.282 0.000 0.834 80 P CB 0.361 32.148 31.700 0.145 0.000 0.783 81 E N -1.279 119.034 120.200 0.188 0.000 2.502 81 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 81 E C 0.631 177.336 176.600 0.175 0.000 1.062 81 E CA 0.208 56.711 56.400 0.171 0.000 0.867 81 E CB -0.265 29.512 29.700 0.127 0.000 0.888 81 E HN 0.330 nan 8.360 nan 0.000 0.510 82 D N -0.141 120.327 120.400 0.112 0.000 2.348 82 D HA -0.003 4.637 4.640 -0.000 0.000 0.211 82 D C -0.089 176.195 176.300 -0.027 0.000 0.998 82 D CA 0.287 54.319 54.000 0.053 0.000 0.873 82 D CB 0.081 40.782 40.800 -0.166 0.000 0.925 82 D HN 0.054 nan 8.370 nan 0.000 0.524 83 F N 0.778 120.836 119.950 0.180 0.000 2.467 83 F HA 0.471 4.998 4.527 -0.000 0.000 0.362 83 F C 1.516 177.399 175.800 0.137 0.000 1.090 83 F CA 0.272 58.375 58.000 0.171 0.000 1.202 83 F CB 1.182 40.249 39.000 0.111 0.000 1.113 83 F HN -0.093 nan 8.300 nan 0.000 0.541 84 G N 1.054 110.011 108.800 0.262 0.000 2.360 84 G HA2 0.315 4.275 3.960 -0.000 0.000 0.276 84 G HA3 0.315 4.275 3.960 -0.000 0.000 0.276 84 G C -1.540 173.391 174.900 0.052 0.000 1.256 84 G CA -0.877 44.287 45.100 0.106 0.000 0.890 84 G HN 0.510 nan 8.290 nan 0.000 0.486 85 S N -0.840 114.803 115.700 -0.094 0.000 2.608 85 S HA 0.785 5.255 4.470 -0.000 0.000 0.291 85 S C -1.561 172.809 174.600 -0.383 0.000 1.146 85 S CA -0.187 57.928 58.200 -0.143 0.000 1.043 85 S CB 1.130 64.235 63.200 -0.158 0.000 1.037 85 S HN 0.414 nan 8.310 nan 0.000 0.520 86 Y N 0.898 121.129 120.300 -0.115 0.000 2.373 86 Y HA 0.499 5.049 4.550 -0.000 0.000 0.336 86 Y C -1.040 174.869 175.900 0.016 0.000 0.979 86 Y CA -0.745 57.408 58.100 0.088 0.000 1.080 86 Y CB 1.185 39.743 38.460 0.163 0.000 1.190 86 Y HN 0.569 nan 8.280 nan 0.000 0.446 87 Y N 1.727 122.329 120.300 0.502 0.000 2.446 87 Y HA 0.561 5.110 4.550 -0.000 0.000 0.345 87 Y C 0.244 176.377 175.900 0.388 0.000 0.984 87 Y CA -1.471 56.883 58.100 0.424 0.000 1.058 87 Y CB 1.326 39.999 38.460 0.355 0.000 1.220 87 Y HN 0.757 nan 8.280 nan 0.000 0.455 88 c N 1.822 120.516 118.600 0.155 0.000 2.362 88 c HA 0.811 5.381 4.570 -0.000 0.000 0.363 88 c C -0.511 173.518 174.090 -0.101 0.000 1.220 88 c CA -0.467 55.605 56.329 -0.428 0.000 2.379 88 c CB 1.297 43.153 42.510 -1.090 0.000 2.351 88 c HN 0.906 nan 8.230 nan 0.000 0.582 89 Q N 1.365 121.014 119.800 -0.252 0.000 2.313 89 Q HA 0.265 4.604 4.340 -0.000 0.000 0.260 89 Q C -1.301 174.534 176.000 -0.275 0.000 0.972 89 Q CA -0.139 55.454 55.803 -0.350 0.000 0.886 89 Q CB 1.544 29.919 28.738 -0.605 0.000 1.373 89 Q HN 1.124 nan 8.270 nan 0.000 0.416 90 H N 1.136 120.060 119.070 -0.245 0.000 2.629 90 H HA 0.366 4.922 4.556 -0.000 0.000 0.357 90 H C -0.383 174.924 175.328 -0.034 0.000 1.121 90 H CA 0.112 56.059 56.048 -0.168 0.000 1.406 90 H CB 0.502 30.202 29.762 -0.102 0.000 1.456 90 H HN 0.709 nan 8.280 nan 0.000 0.579 91 H N 1.313 120.418 119.070 0.059 0.000 2.534 91 H HA 0.158 4.714 4.556 -0.000 0.000 0.250 91 H C -1.323 174.138 175.328 0.222 0.000 1.256 91 H CA -0.826 55.237 56.048 0.024 0.000 1.000 91 H CB -0.696 29.051 29.762 -0.026 0.000 1.801 91 H HN 0.762 nan 8.280 nan 0.000 0.569 92 Y N 2.090 122.568 120.300 0.296 0.000 2.958 92 Y HA 0.439 4.989 4.550 -0.000 0.000 0.336 92 Y C 0.808 176.839 175.900 0.218 0.000 1.160 92 Y CA -0.041 58.223 58.100 0.273 0.000 1.292 92 Y CB -0.325 38.340 38.460 0.342 0.000 1.306 92 Y HN 0.861 nan 8.280 nan 0.000 0.547 93 G N 2.420 111.277 108.800 0.095 0.000 2.601 93 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 93 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 93 G C -0.402 174.523 174.900 0.042 0.000 1.294 93 G CA -0.153 44.936 45.100 -0.018 0.000 0.912 93 G HN 0.916 nan 8.290 nan 0.000 0.574 94 T N -0.846 113.711 114.554 0.005 0.000 2.916 94 T HA 0.781 5.131 4.350 -0.000 0.000 0.292 94 T C -2.399 172.314 174.700 0.022 0.000 1.064 94 T CA -0.453 61.661 62.100 0.024 0.000 1.011 94 T CB 2.064 70.928 68.868 -0.007 0.000 1.152 94 T HN 0.945 nan 8.240 nan 0.000 0.510 95 P HA 0.378 nan 4.420 nan 0.000 0.275 95 P C -0.891 176.460 177.300 0.086 0.000 1.228 95 P CA -0.702 62.425 63.100 0.045 0.000 0.786 95 P CB 0.345 32.069 31.700 0.040 0.000 0.927 96 L N 2.594 123.791 121.223 -0.043 0.000 2.380 96 L HA 0.345 4.684 4.340 -0.000 0.000 0.273 96 L C 1.105 177.886 176.870 -0.148 0.000 1.138 96 L CA 0.633 55.309 54.840 -0.272 0.000 0.832 96 L CB 0.114 41.986 42.059 -0.312 0.000 1.124 96 L HN 0.669 nan 8.230 nan 0.000 0.454 97 T N -0.027 114.386 114.554 -0.236 0.000 2.912 97 T HA 0.662 5.012 4.350 -0.000 0.000 0.299 97 T C -0.496 174.110 174.700 -0.157 0.000 1.052 97 T CA -0.663 61.436 62.100 -0.001 0.000 0.996 97 T CB 0.947 69.921 68.868 0.175 0.000 1.070 97 T HN 0.069 nan 8.240 nan 0.000 0.465 98 F N 0.947 120.888 119.950 -0.015 0.000 2.425 98 F HA 0.654 5.181 4.527 -0.000 0.000 0.331 98 F C 1.499 177.342 175.800 0.073 0.000 1.085 98 F CA -0.500 57.501 58.000 0.003 0.000 1.028 98 F CB 1.273 40.231 39.000 -0.069 0.000 1.177 98 F HN 1.000 nan 8.300 nan 0.000 0.487 99 G N 0.343 109.306 108.800 0.272 0.000 2.699 99 G HA2 0.321 4.281 3.960 -0.000 0.000 0.246 99 G HA3 0.321 4.281 3.960 -0.000 0.000 0.246 99 G C 0.680 175.780 174.900 0.334 0.000 1.219 99 G CA -0.061 45.181 45.100 0.237 0.000 0.866 99 G HN 0.910 nan 8.290 nan 0.000 0.572 100 A N -0.412 122.553 122.820 0.242 0.000 2.206 100 A HA 0.519 4.838 4.320 -0.000 0.000 0.211 100 A C 1.511 179.239 177.584 0.241 0.000 1.158 100 A CA 1.443 53.620 52.037 0.235 0.000 0.761 100 A CB -0.861 18.224 19.000 0.142 0.000 0.801 100 A HN 2.600 nan 8.150 nan 0.000 0.473 101 G N -2.371 106.526 108.800 0.161 0.000 2.712 101 G HA2 0.094 4.054 3.960 -0.000 0.000 0.686 101 G HA3 0.094 4.054 3.960 -0.000 0.000 0.686 101 G C -0.499 174.365 174.900 -0.059 0.000 1.181 101 G CA -0.354 44.632 45.100 -0.191 0.000 0.762 101 G HN 0.586 nan 8.290 nan 0.000 0.641 102 T N 1.301 115.828 114.554 -0.045 0.000 2.786 102 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 102 T C 0.005 174.745 174.700 0.067 0.000 0.992 102 T CA -0.318 61.816 62.100 0.057 0.000 0.954 102 T CB 1.549 70.495 68.868 0.129 0.000 0.934 102 T HN 0.785 nan 8.240 nan 0.000 0.440 103 K N 3.710 124.150 120.400 0.066 0.000 2.262 103 K HA 0.432 4.752 4.320 -0.000 0.000 0.282 103 K C -0.569 176.135 176.600 0.173 0.000 1.066 103 K CA -0.780 55.572 56.287 0.108 0.000 0.901 103 K CB 0.305 32.853 32.500 0.081 0.000 1.089 103 K HN 0.527 nan 8.250 nan 0.000 0.476 104 L N 4.870 126.245 121.223 0.252 0.000 2.255 104 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 104 L C -0.213 176.927 176.870 0.450 0.000 1.046 104 L CA 0.071 55.086 54.840 0.291 0.000 0.816 104 L CB 0.691 42.893 42.059 0.239 0.000 1.197 104 L HN 0.850 nan 8.230 nan 0.000 0.427 105 E N 4.186 124.638 120.200 0.419 0.000 2.235 105 E HA 0.481 4.831 4.350 -0.000 0.000 0.265 105 E C -1.115 175.627 176.600 0.237 0.000 0.940 105 E CA -0.828 55.793 56.400 0.368 0.000 0.819 105 E CB 1.600 31.490 29.700 0.315 0.000 1.206 105 E HN 0.595 nan 8.360 nan 0.000 0.409 106 L N 1.713 122.829 121.223 -0.178 0.000 2.319 106 L HA 0.268 4.608 4.340 -0.000 0.000 0.280 106 L C -0.087 176.713 176.870 -0.117 0.000 1.099 106 L CA -0.606 53.922 54.840 -0.519 0.000 0.828 106 L CB 0.829 42.390 42.059 -0.829 0.000 1.150 106 L HN 0.521 nan 8.230 nan 0.000 0.442 107 K N 5.499 125.865 120.400 -0.058 0.000 2.401 107 K HA 0.277 4.597 4.320 -0.000 0.000 0.278 107 K C -0.103 176.347 176.600 -0.250 0.000 1.018 107 K CA -0.027 56.244 56.287 -0.027 0.000 0.981 107 K CB 0.620 33.140 32.500 0.034 0.000 0.933 107 K HN 0.911 nan 8.250 nan 0.000 0.477 108 R N 1.444 121.622 120.500 -0.537 0.000 2.962 108 R HA 0.803 5.143 4.340 -0.000 0.000 0.256 108 R C -0.645 175.425 176.300 -0.382 0.000 1.199 108 R CA -0.735 55.063 56.100 -0.504 0.000 1.012 108 R CB 0.818 30.760 30.300 -0.597 0.000 1.289 108 R HN 0.574 nan 8.270 nan 0.000 0.462 109 A N 0.865 123.545 122.820 -0.232 0.000 2.371 109 A HA 0.291 4.611 4.320 -0.000 0.000 0.257 109 A C -0.744 176.839 177.584 -0.002 0.000 1.089 109 A CA -0.472 51.519 52.037 -0.077 0.000 0.794 109 A CB -0.013 18.966 19.000 -0.034 0.000 1.029 109 A HN 0.639 nan 8.150 nan 0.000 0.488 110 D N 0.557 121.048 120.400 0.152 0.000 2.472 110 D HA 0.412 5.052 4.640 -0.000 0.000 0.237 110 D C 0.119 176.556 176.300 0.229 0.000 1.141 110 D CA 1.450 55.629 54.000 0.298 0.000 0.875 110 D CB 0.779 41.730 40.800 0.251 0.000 1.192 110 D HN 0.731 nan 8.370 nan 0.000 0.450 111 A N 1.174 124.178 122.820 0.305 0.000 2.381 111 A HA 0.685 5.005 4.320 -0.000 0.000 0.299 111 A C -0.271 177.437 177.584 0.207 0.000 1.049 111 A CA -0.716 51.446 52.037 0.209 0.000 0.715 111 A CB 1.381 20.478 19.000 0.162 0.000 1.222 111 A HN 0.568 nan 8.150 nan 0.000 0.428 112 A N 3.992 126.897 122.820 0.140 0.000 2.445 112 A HA 0.640 4.960 4.320 -0.000 0.000 0.242 112 A C -2.117 175.492 177.584 0.043 0.000 1.075 112 A CA -1.039 51.038 52.037 0.066 0.000 0.777 112 A CB -0.436 18.609 19.000 0.076 0.000 1.013 112 A HN 0.616 nan 8.150 nan 0.000 0.493 113 P HA 0.142 nan 4.420 nan 0.000 0.272 113 P C -0.411 176.934 177.300 0.076 0.000 1.223 113 P CA 0.064 63.222 63.100 0.096 0.000 0.784 113 P CB 0.412 32.103 31.700 -0.015 0.000 0.923 114 T N 1.939 116.560 114.554 0.111 0.000 2.727 114 T HA 0.265 4.615 4.350 -0.000 0.000 0.298 114 T C 0.215 174.978 174.700 0.104 0.000 0.942 114 T CA -0.229 61.923 62.100 0.087 0.000 0.997 114 T CB -0.059 68.859 68.868 0.084 0.000 0.917 114 T HN 0.078 nan 8.240 nan 0.000 0.487 115 V N 3.694 123.646 119.914 0.063 0.000 2.481 115 V HA 0.587 4.707 4.120 -0.000 0.000 0.286 115 V C 0.207 176.327 176.094 0.045 0.000 1.042 115 V CA -0.554 61.776 62.300 0.050 0.000 0.928 115 V CB 1.709 33.521 31.823 -0.018 0.000 0.986 115 V HN 0.884 nan 8.190 nan 0.000 0.462 116 S N 4.626 120.370 115.700 0.073 0.000 2.575 116 S HA 0.641 5.111 4.470 -0.000 0.000 0.278 116 S C -0.752 173.756 174.600 -0.155 0.000 1.139 116 S CA -0.367 57.821 58.200 -0.021 0.000 0.954 116 S CB 1.753 65.071 63.200 0.197 0.000 1.054 116 S HN 0.672 nan 8.310 nan 0.000 0.483 117 I N 2.950 123.298 120.570 -0.371 0.000 2.530 117 I HA 0.692 4.861 4.170 -0.000 0.000 0.297 117 I C -1.862 173.867 176.117 -0.647 0.000 1.011 117 I CA -1.064 60.087 61.300 -0.248 0.000 1.107 117 I CB 1.014 39.045 38.000 0.052 0.000 1.285 117 I HN 0.572 nan 8.210 nan 0.000 0.436 118 F N 6.702 126.674 119.950 0.036 0.000 2.539 118 F HA 0.537 5.064 4.527 -0.000 0.000 0.318 118 F C -2.324 173.334 175.800 -0.236 0.000 1.135 118 F CA -2.108 55.826 58.000 -0.109 0.000 0.915 118 F CB 1.389 40.341 39.000 -0.080 0.000 1.176 118 F HN 0.249 nan 8.300 nan 0.000 0.440 119 P HA 0.258 nan 4.420 nan 0.000 0.274 119 P C -2.597 174.536 177.300 -0.278 0.000 1.256 119 P CA -1.392 61.360 63.100 -0.580 0.000 0.795 119 P CB -0.005 31.201 31.700 -0.824 0.000 1.038 120 P HA 0.015 nan 4.420 nan 0.000 0.267 120 P C -0.025 177.146 177.300 -0.215 0.000 1.200 120 P CA 0.246 63.144 63.100 -0.337 0.000 0.772 120 P CB 0.069 31.417 31.700 -0.587 0.000 0.855 121 S N 0.407 116.014 115.700 -0.154 0.000 2.603 121 S HA 0.133 4.603 4.470 -0.000 0.000 0.268 121 S C 1.416 175.964 174.600 -0.087 0.000 1.317 121 S CA 0.119 58.259 58.200 -0.100 0.000 1.012 121 S CB 0.496 63.648 63.200 -0.080 0.000 0.926 121 S HN 0.475 nan 8.310 nan 0.000 0.539 122 S N 0.967 116.635 115.700 -0.054 0.000 2.399 122 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 122 S C 1.346 175.922 174.600 -0.039 0.000 1.022 122 S CA 1.220 59.399 58.200 -0.036 0.000 0.983 122 S CB -0.780 62.409 63.200 -0.019 0.000 0.803 122 S HN 0.806 nan 8.310 nan 0.000 0.480 123 E N 1.526 121.699 120.200 -0.044 0.000 2.051 123 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 123 E C 2.302 178.873 176.600 -0.049 0.000 0.991 123 E CA 1.397 57.773 56.400 -0.040 0.000 0.799 123 E CB -0.341 29.335 29.700 -0.040 0.000 0.748 123 E HN 0.714 nan 8.360 nan 0.000 0.449 124 Q N 0.263 120.022 119.800 -0.068 0.000 2.050 124 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 124 Q C 2.162 178.117 176.000 -0.076 0.000 0.980 124 Q CA 1.097 56.852 55.803 -0.079 0.000 0.840 124 Q CB -0.067 28.604 28.738 -0.111 0.000 0.898 124 Q HN 0.283 nan 8.270 nan 0.000 0.424 125 L N -0.033 121.141 121.223 -0.082 0.000 2.079 125 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 125 L C 2.445 179.299 176.870 -0.026 0.000 1.081 125 L CA 1.495 56.300 54.840 -0.058 0.000 0.752 125 L CB -0.597 41.435 42.059 -0.044 0.000 0.896 125 L HN 0.271 nan 8.230 nan 0.000 0.433 126 T N -1.434 113.105 114.554 -0.024 0.000 2.803 126 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 126 T C 1.930 176.621 174.700 -0.016 0.000 1.052 126 T CA 1.645 63.736 62.100 -0.015 0.000 1.136 126 T CB -0.104 68.755 68.868 -0.015 0.000 0.864 126 T HN 0.208 nan 8.240 nan 0.000 0.467 127 S N -0.586 115.100 115.700 -0.024 0.000 2.593 127 S HA 0.370 4.840 4.470 -0.000 0.000 0.217 127 S C 1.625 176.213 174.600 -0.021 0.000 0.966 127 S CA 0.486 58.673 58.200 -0.023 0.000 0.914 127 S CB 0.128 63.310 63.200 -0.029 0.000 0.776 127 S HN 0.754 nan 8.310 nan 0.000 0.523 128 G N 0.716 109.503 108.800 -0.020 0.000 2.157 128 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.239 128 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.239 128 G C 0.179 175.066 174.900 -0.022 0.000 0.982 128 G CA -0.273 44.820 45.100 -0.013 0.000 0.650 128 G HN 0.793 nan 8.290 nan 0.000 0.527 129 G N -1.030 107.742 108.800 -0.047 0.000 2.489 129 G HA2 0.902 4.862 3.960 -0.000 0.000 0.327 129 G HA3 0.902 4.862 3.960 -0.000 0.000 0.327 129 G C -0.379 174.443 174.900 -0.130 0.000 1.189 129 G CA -0.164 44.892 45.100 -0.072 0.000 0.962 129 G HN 1.707 nan 8.290 nan 0.000 0.486 130 A N 0.574 123.289 122.820 -0.175 0.000 2.684 130 A HA 0.663 4.983 4.320 -0.000 0.000 0.289 130 A C -0.352 177.050 177.584 -0.304 0.000 1.139 130 A CA -0.430 51.403 52.037 -0.341 0.000 0.793 130 A CB 0.878 19.586 19.000 -0.486 0.000 1.334 130 A HN 0.708 nan 8.150 nan 0.000 0.408 131 S N 0.814 116.351 115.700 -0.272 0.000 2.462 131 S HA 0.609 5.079 4.470 -0.000 0.000 0.294 131 S C -0.071 174.391 174.600 -0.230 0.000 1.144 131 S CA -0.491 57.572 58.200 -0.228 0.000 1.088 131 S CB 1.515 64.614 63.200 -0.168 0.000 1.009 131 S HN 0.637 nan 8.310 nan 0.000 0.484 132 V N 3.939 123.718 119.914 -0.225 0.000 2.398 132 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 132 V C -0.303 175.797 176.094 0.010 0.000 1.026 132 V CA -0.627 61.629 62.300 -0.074 0.000 0.868 132 V CB 1.525 33.332 31.823 -0.027 0.000 0.982 132 V HN 0.658 nan 8.190 nan 0.000 0.443 133 V N 3.957 123.957 119.914 0.144 0.000 2.459 133 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 133 V C -0.258 175.941 176.094 0.176 0.000 1.029 133 V CA -0.473 61.867 62.300 0.067 0.000 0.874 133 V CB 1.801 33.514 31.823 -0.183 0.000 0.985 133 V HN 0.994 nan 8.190 nan 0.000 0.438 134 c N 6.420 125.090 118.600 0.117 0.000 2.319 134 c HA 0.716 5.285 4.570 -0.000 0.000 0.323 134 c C -0.658 173.357 174.090 -0.124 0.000 1.277 134 c CA -0.699 55.630 56.329 0.000 0.000 1.517 134 c CB -0.309 42.152 42.510 -0.083 0.000 2.206 134 c HN 0.681 nan 8.230 nan 0.000 0.486 135 F N 6.268 126.339 119.950 0.203 0.000 2.415 135 F HA 0.567 5.094 4.527 -0.000 0.000 0.348 135 F C 0.298 176.166 175.800 0.113 0.000 1.119 135 F CA -0.799 57.296 58.000 0.159 0.000 1.069 135 F CB 1.035 40.153 39.000 0.197 0.000 1.124 135 F HN 0.294 nan 8.300 nan 0.000 0.472 136 L N 4.362 125.772 121.223 0.312 0.000 2.301 136 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 136 L C -0.804 176.312 176.870 0.410 0.000 1.022 136 L CA -0.397 54.596 54.840 0.256 0.000 0.854 136 L CB 0.627 42.748 42.059 0.103 0.000 1.226 136 L HN 0.622 nan 8.230 nan 0.000 0.429 137 N N 2.599 121.485 118.700 0.310 0.000 2.399 137 N HA 0.316 5.056 4.740 -0.000 0.000 0.295 137 N C -0.489 175.127 175.510 0.176 0.000 1.048 137 N CA -0.837 52.341 53.050 0.214 0.000 0.886 137 N CB 1.058 39.612 38.487 0.111 0.000 1.185 137 N HN 0.505 nan 8.380 nan 0.000 0.487 138 N N 0.408 119.126 118.700 0.031 0.000 2.756 138 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 138 N C -1.324 174.218 175.510 0.052 0.000 1.062 138 N CA 0.538 53.572 53.050 -0.027 0.000 0.696 138 N CB -1.467 37.022 38.487 0.003 0.000 0.946 138 N HN 0.418 nan 8.380 nan 0.000 0.548 139 F N -1.766 118.234 119.950 0.084 0.000 2.450 139 F HA 0.824 5.351 4.527 -0.000 0.000 0.328 139 F C 0.030 175.986 175.800 0.260 0.000 1.068 139 F CA -1.340 56.677 58.000 0.029 0.000 1.007 139 F CB 1.005 39.854 39.000 -0.251 0.000 1.251 139 F HN 0.037 nan 8.300 nan 0.000 0.492 140 Y N 1.731 122.261 120.300 0.383 0.000 2.424 140 Y HA 0.421 4.971 4.550 -0.000 0.000 0.323 140 Y C -2.919 173.281 175.900 0.500 0.000 1.174 140 Y CA -2.175 56.179 58.100 0.423 0.000 1.060 140 Y CB 2.163 40.759 38.460 0.226 0.000 1.314 140 Y HN 0.514 nan 8.280 nan 0.000 0.439 141 P HA 0.146 nan 4.420 nan 0.000 0.286 141 P C -0.353 176.909 177.300 -0.064 0.000 1.293 141 P CA -0.086 62.581 63.100 -0.722 0.000 0.770 141 P CB 1.006 32.389 31.700 -0.528 0.000 1.206 142 K N -1.020 119.155 120.400 -0.375 0.000 2.211 142 K HA -0.030 4.289 4.320 -0.000 0.000 0.203 142 K C 0.114 176.723 176.600 0.015 0.000 1.050 142 K CA 1.059 57.083 56.287 -0.439 0.000 0.945 142 K CB -0.591 31.289 32.500 -1.033 0.000 0.732 142 K HN 0.232 nan 8.250 nan 0.000 0.451 143 D N 1.489 121.859 120.400 -0.050 0.000 2.371 143 D HA 0.207 4.846 4.640 -0.000 0.000 0.256 143 D C -0.332 175.984 176.300 0.027 0.000 1.193 143 D CA 0.403 54.376 54.000 -0.046 0.000 0.881 143 D CB 1.097 41.837 40.800 -0.099 0.000 1.143 143 D HN 0.258 nan 8.370 nan 0.000 0.473 144 I N 1.782 122.359 120.570 0.011 0.000 2.984 144 I HA 0.251 4.421 4.170 -0.000 0.000 0.303 144 I C -1.583 174.537 176.117 0.006 0.000 1.381 144 I CA -0.741 60.539 61.300 -0.033 0.000 0.988 144 I CB 2.547 40.364 38.000 -0.304 0.000 1.307 144 I HN 0.105 nan 8.210 nan 0.000 0.460 145 N N 3.197 121.886 118.700 -0.020 0.000 2.295 145 N HA 0.646 5.386 4.740 -0.000 0.000 0.293 145 N C -1.776 173.714 175.510 -0.033 0.000 1.040 145 N CA -0.355 52.700 53.050 0.009 0.000 0.840 145 N CB 2.515 41.004 38.487 0.003 0.000 1.468 145 N HN 0.221 nan 8.380 nan 0.000 0.478 146 V N 1.253 121.157 119.914 -0.016 0.000 2.513 146 V HA 0.578 4.698 4.120 -0.000 0.000 0.299 146 V C -0.208 175.841 176.094 -0.076 0.000 1.035 146 V CA -0.657 61.582 62.300 -0.102 0.000 0.889 146 V CB 1.489 33.233 31.823 -0.131 0.000 0.988 146 V HN 0.396 nan 8.190 nan 0.000 0.440 147 K N 3.266 123.575 120.400 -0.151 0.000 2.324 147 K HA 0.538 4.858 4.320 -0.000 0.000 0.253 147 K C -1.684 174.807 176.600 -0.181 0.000 0.932 147 K CA -0.714 55.529 56.287 -0.074 0.000 0.799 147 K CB 1.807 34.284 32.500 -0.039 0.000 1.154 147 K HN 0.664 nan 8.250 nan 0.000 0.425 148 W N 2.764 124.056 121.300 -0.012 0.000 2.496 148 W HA 0.514 5.174 4.660 -0.000 0.000 0.327 148 W C 0.517 177.011 176.519 -0.042 0.000 1.086 148 W CA -0.452 56.885 57.345 -0.015 0.000 1.222 148 W CB 1.253 30.716 29.460 0.005 0.000 1.304 148 W HN 0.325 nan 8.180 nan 0.000 0.547 149 K N 3.925 124.429 120.400 0.172 0.000 2.318 149 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 149 K C -1.106 175.476 176.600 -0.030 0.000 0.942 149 K CA -1.063 55.249 56.287 0.041 0.000 0.808 149 K CB 2.526 35.008 32.500 -0.031 0.000 1.189 149 K HN 0.384 nan 8.250 nan 0.000 0.428 150 I N 2.244 122.708 120.570 -0.175 0.000 2.410 150 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 150 I C -0.627 175.251 176.117 -0.397 0.000 1.009 150 I CA -0.458 60.575 61.300 -0.444 0.000 1.111 150 I CB 1.487 39.132 38.000 -0.591 0.000 1.262 150 I HN 0.622 nan 8.210 nan 0.000 0.443 151 D N 5.389 125.567 120.400 -0.370 0.000 2.708 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 151 D C 1.227 177.442 176.300 -0.142 0.000 1.146 151 D CA 1.685 55.559 54.000 -0.211 0.000 0.662 151 D CB -0.904 39.817 40.800 -0.132 0.000 1.059 151 D HN 1.141 nan 8.370 nan 0.000 0.428 152 G N -1.322 107.398 108.800 -0.135 0.000 2.189 152 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 152 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 152 G C 0.480 175.334 174.900 -0.076 0.000 0.975 152 G CA 0.622 45.668 45.100 -0.089 0.000 0.644 152 G HN 0.581 nan 8.290 nan 0.000 0.537 153 S N 0.536 116.177 115.700 -0.098 0.000 2.513 153 S HA 0.441 4.911 4.470 -0.000 0.000 0.276 153 S C 0.325 174.889 174.600 -0.060 0.000 1.254 153 S CA -0.437 57.717 58.200 -0.078 0.000 1.053 153 S CB 1.566 64.707 63.200 -0.098 0.000 0.958 153 S HN 0.474 nan 8.310 nan 0.000 0.491 154 E N 1.619 121.803 120.200 -0.026 0.000 2.398 154 E HA 0.171 4.520 4.350 -0.000 0.000 0.263 154 E C -0.139 176.470 176.600 0.016 0.000 1.046 154 E CA -0.202 56.203 56.400 0.009 0.000 0.908 154 E CB 0.489 30.198 29.700 0.015 0.000 0.963 154 E HN 0.303 nan 8.360 nan 0.000 0.431 155 R N 2.598 123.137 120.500 0.065 0.000 2.514 155 R HA 0.156 4.496 4.340 -0.000 0.000 0.296 155 R C -0.513 175.840 176.300 0.088 0.000 1.012 155 R CA -0.077 56.054 56.100 0.051 0.000 0.897 155 R CB 1.068 31.384 30.300 0.025 0.000 1.184 155 R HN 0.619 nan 8.270 nan 0.000 0.440 156 Q N 1.559 121.390 119.800 0.051 0.000 2.431 156 Q HA 0.308 4.647 4.340 -0.000 0.000 0.244 156 Q C -0.372 175.644 176.000 0.026 0.000 0.880 156 Q CA 0.069 55.908 55.803 0.060 0.000 0.954 156 Q CB 0.577 29.348 28.738 0.056 0.000 1.105 156 Q HN 0.629 nan 8.270 nan 0.000 0.558 157 N N 0.095 118.798 118.700 0.005 0.000 2.492 157 N HA 0.237 4.977 4.740 -0.000 0.000 0.262 157 N C 0.468 175.952 175.510 -0.045 0.000 1.202 157 N CA 0.679 53.724 53.050 -0.010 0.000 0.926 157 N CB 0.734 39.219 38.487 -0.004 0.000 1.078 157 N HN 0.336 nan 8.380 nan 0.000 0.454 158 G N 0.142 108.912 108.800 -0.049 0.000 2.176 158 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 158 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 158 G C -0.084 174.732 174.900 -0.139 0.000 0.979 158 G CA -0.120 44.927 45.100 -0.087 0.000 0.641 158 G HN 0.443 nan 8.290 nan 0.000 0.530 159 V N 1.461 121.308 119.914 -0.112 0.000 2.439 159 V HA 0.715 4.834 4.120 -0.000 0.000 0.282 159 V C 0.524 176.597 176.094 -0.036 0.000 1.039 159 V CA -0.405 61.826 62.300 -0.114 0.000 0.913 159 V CB 1.686 33.495 31.823 -0.024 0.000 0.983 159 V HN 0.298 nan 8.190 nan 0.000 0.460 160 L N 5.086 126.281 121.223 -0.045 0.000 2.409 160 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 160 L C -0.462 176.361 176.870 -0.078 0.000 0.980 160 L CA -0.369 54.450 54.840 -0.036 0.000 0.826 160 L CB 2.162 44.198 42.059 -0.039 0.000 1.268 160 L HN 0.670 nan 8.230 nan 0.000 0.407 161 N N 1.096 119.698 118.700 -0.163 0.000 2.430 161 N HA 0.621 5.361 4.740 -0.000 0.000 0.298 161 N C -1.148 173.964 175.510 -0.662 0.000 1.130 161 N CA -0.511 52.264 53.050 -0.460 0.000 0.894 161 N CB 2.193 40.287 38.487 -0.656 0.000 1.209 161 N HN 0.337 nan 8.380 nan 0.000 0.503 162 S N 0.725 115.978 115.700 -0.746 0.000 2.548 162 S HA 0.517 4.987 4.470 -0.000 0.000 0.276 162 S C -1.904 172.457 174.600 -0.399 0.000 1.129 162 S CA -0.683 57.251 58.200 -0.444 0.000 0.931 162 S CB 0.731 63.874 63.200 -0.095 0.000 1.068 162 S HN 0.492 nan 8.310 nan 0.000 0.480 163 W N 3.026 124.413 121.300 0.145 0.000 2.702 163 W HA 0.349 5.009 4.660 -0.000 0.000 0.331 163 W C 0.368 176.975 176.519 0.146 0.000 1.049 163 W CA -0.899 56.550 57.345 0.172 0.000 1.230 163 W CB 1.525 31.091 29.460 0.176 0.000 1.408 163 W HN 0.759 nan 8.180 nan 0.000 0.492 164 T N -1.123 113.636 114.554 0.342 0.000 2.882 164 T HA 0.156 4.506 4.350 -0.000 0.000 0.287 164 T C 0.063 174.923 174.700 0.267 0.000 1.014 164 T CA -0.584 61.654 62.100 0.230 0.000 1.049 164 T CB 1.238 70.178 68.868 0.119 0.000 1.001 164 T HN 0.166 nan 8.240 nan 0.000 0.525 165 D N 1.009 121.515 120.400 0.177 0.000 2.357 165 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 165 D C 0.468 176.765 176.300 -0.005 0.000 1.153 165 D CA -0.242 53.855 54.000 0.162 0.000 0.918 165 D CB 0.328 41.190 40.800 0.104 0.000 1.181 165 D HN 0.742 nan 8.370 nan 0.000 0.435 166 Q N 0.861 120.567 119.800 -0.156 0.000 2.304 166 Q HA -0.112 4.228 4.340 -0.000 0.000 0.315 166 Q C -0.499 175.309 176.000 -0.319 0.000 1.075 166 Q CA 0.205 55.613 55.803 -0.659 0.000 0.988 166 Q CB 0.396 28.826 28.738 -0.514 0.000 1.146 166 Q HN 0.292 nan 8.270 nan 0.000 0.383 167 D N 1.354 121.555 120.400 -0.332 0.000 2.382 167 D HA 0.007 4.647 4.640 -0.000 0.000 0.245 167 D C 0.690 176.894 176.300 -0.160 0.000 1.120 167 D CA 0.507 54.394 54.000 -0.187 0.000 0.890 167 D CB 1.024 41.724 40.800 -0.166 0.000 1.201 167 D HN 0.573 nan 8.370 nan 0.000 0.433 168 S N 3.277 118.915 115.700 -0.103 0.000 2.406 168 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 168 S C 1.469 176.017 174.600 -0.087 0.000 1.020 168 S CA 0.441 58.593 58.200 -0.081 0.000 0.965 168 S CB -0.126 63.049 63.200 -0.041 0.000 0.798 168 S HN 0.457 nan 8.310 nan 0.000 0.488 169 K N 2.227 122.577 120.400 -0.083 0.000 2.020 169 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 169 K C 1.587 178.129 176.600 -0.097 0.000 1.038 169 K CA 1.583 57.824 56.287 -0.076 0.000 0.947 169 K CB -0.820 31.643 32.500 -0.061 0.000 0.744 169 K HN 0.624 nan 8.250 nan 0.000 0.442 170 D N -0.300 120.034 120.400 -0.110 0.000 2.379 170 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 170 D C -0.133 176.071 176.300 -0.159 0.000 1.065 170 D CA 0.143 54.072 54.000 -0.118 0.000 0.848 170 D CB 0.360 41.104 40.800 -0.093 0.000 0.949 170 D HN 0.017 nan 8.370 nan 0.000 0.509 171 S N -1.023 114.561 115.700 -0.193 0.000 3.382 171 S HA -0.175 4.295 4.470 -0.000 0.000 0.293 171 S C 0.555 175.015 174.600 -0.234 0.000 1.262 171 S CA 1.036 59.091 58.200 -0.241 0.000 0.969 171 S CB -2.612 60.432 63.200 -0.261 0.000 1.136 171 S HN 0.854 nan 8.310 nan 0.000 0.635 172 T N -1.180 113.235 114.554 -0.231 0.000 2.897 172 T HA 0.743 5.093 4.350 -0.000 0.000 0.278 172 T C -0.275 174.135 174.700 -0.484 0.000 0.981 172 T CA -0.581 61.401 62.100 -0.197 0.000 0.973 172 T CB 0.964 69.761 68.868 -0.118 0.000 1.092 172 T HN 0.177 nan 8.240 nan 0.000 0.543 173 Y N -0.682 119.389 120.300 -0.382 0.000 2.549 173 Y HA 0.662 5.212 4.550 -0.000 0.000 0.339 173 Y C 0.560 175.963 175.900 -0.828 0.000 1.053 173 Y CA -0.783 56.991 58.100 -0.545 0.000 1.105 173 Y CB 2.578 40.670 38.460 -0.612 0.000 1.258 173 Y HN 0.792 nan 8.280 nan 0.000 0.478 174 S N 2.345 117.934 115.700 -0.185 0.000 2.627 174 S HA 0.761 5.231 4.470 -0.000 0.000 0.283 174 S C -1.375 173.430 174.600 0.342 0.000 1.127 174 S CA -0.957 57.278 58.200 0.059 0.000 0.863 174 S CB 2.183 65.419 63.200 0.060 0.000 1.121 174 S HN 0.654 nan 8.310 nan 0.000 0.479 175 M N 2.003 121.848 119.600 0.408 0.000 2.413 175 M HA 0.542 5.022 4.480 -0.000 0.000 0.287 175 M C -1.644 174.770 176.300 0.191 0.000 1.186 175 M CA -0.346 55.097 55.300 0.238 0.000 0.927 175 M CB 1.927 34.689 32.600 0.271 0.000 1.715 175 M HN 0.719 nan 8.290 nan 0.000 0.478 176 S N 2.399 118.136 115.700 0.062 0.000 2.501 176 S HA 0.791 5.260 4.470 -0.000 0.000 0.301 176 S C -0.933 173.624 174.600 -0.071 0.000 1.096 176 S CA -0.596 57.658 58.200 0.089 0.000 1.063 176 S CB 1.954 65.258 63.200 0.172 0.000 1.042 176 S HN 0.733 nan 8.310 nan 0.000 0.494 177 S N 1.546 117.248 115.700 0.003 0.000 2.561 177 S HA 0.690 5.160 4.470 -0.000 0.000 0.303 177 S C -1.153 173.591 174.600 0.239 0.000 1.110 177 S CA -0.441 57.831 58.200 0.121 0.000 1.034 177 S CB 1.188 64.525 63.200 0.228 0.000 1.010 177 S HN 0.834 nan 8.310 nan 0.000 0.482 178 T N 4.900 119.504 114.554 0.084 0.000 2.847 178 T HA 0.403 4.753 4.350 -0.000 0.000 0.291 178 T C -0.993 173.544 174.700 -0.271 0.000 0.998 178 T CA -0.400 61.660 62.100 -0.066 0.000 0.967 178 T CB 1.053 69.865 68.868 -0.093 0.000 0.954 178 T HN 0.513 nan 8.240 nan 0.000 0.441 179 L N 4.267 125.121 121.223 -0.616 0.000 2.255 179 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 179 L C -0.186 176.446 176.870 -0.397 0.000 1.046 179 L CA 0.298 54.708 54.840 -0.717 0.000 0.816 179 L CB 0.625 41.906 42.059 -1.297 0.000 1.197 179 L HN 0.556 nan 8.230 nan 0.000 0.427 180 T N 6.601 121.004 114.554 -0.251 0.000 2.771 180 T HA 0.641 4.991 4.350 -0.000 0.000 0.281 180 T C -0.145 174.487 174.700 -0.113 0.000 0.982 180 T CA -0.292 61.707 62.100 -0.168 0.000 0.978 180 T CB 0.766 69.561 68.868 -0.123 0.000 0.930 180 T HN 0.451 nan 8.240 nan 0.000 0.447 181 L N 1.813 122.984 121.223 -0.085 0.000 2.257 181 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 181 L C 0.846 177.710 176.870 -0.010 0.000 1.033 181 L CA -1.334 53.499 54.840 -0.012 0.000 0.835 181 L CB 2.001 44.105 42.059 0.074 0.000 1.398 181 L HN 0.624 nan 8.230 nan 0.000 0.429 182 T N -3.398 111.175 114.554 0.031 0.000 2.874 182 T HA 0.192 4.542 4.350 -0.000 0.000 0.281 182 T C 0.785 175.525 174.700 0.066 0.000 0.994 182 T CA -0.584 61.532 62.100 0.027 0.000 1.015 182 T CB 1.613 70.499 68.868 0.031 0.000 1.028 182 T HN 0.695 nan 8.240 nan 0.000 0.523 183 K N 0.433 120.862 120.400 0.048 0.000 2.044 183 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 183 K C 1.437 178.125 176.600 0.147 0.000 1.049 183 K CA 2.143 58.489 56.287 0.099 0.000 0.927 183 K CB -0.390 32.145 32.500 0.057 0.000 0.713 183 K HN 0.638 nan 8.250 nan 0.000 0.443 184 D N 0.621 121.074 120.400 0.089 0.000 2.104 184 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 184 D C 1.806 178.155 176.300 0.082 0.000 0.994 184 D CA 1.371 55.413 54.000 0.070 0.000 0.830 184 D CB -0.143 40.681 40.800 0.040 0.000 0.959 184 D HN 0.387 nan 8.370 nan 0.000 0.452 185 E N -0.565 119.701 120.200 0.109 0.000 2.058 185 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 185 E C 2.020 178.769 176.600 0.249 0.000 0.997 185 E CA 0.788 57.278 56.400 0.149 0.000 0.801 185 E CB -0.272 29.522 29.700 0.156 0.000 0.746 185 E HN 0.363 nan 8.360 nan 0.000 0.450 186 Y N 1.925 122.311 120.300 0.144 0.000 2.207 186 Y HA -0.206 4.343 4.550 -0.000 0.000 0.287 186 Y C 1.551 177.590 175.900 0.231 0.000 1.156 186 Y CA 1.633 59.856 58.100 0.206 0.000 1.182 186 Y CB 0.086 38.572 38.460 0.044 0.000 0.979 186 Y HN -0.028 nan 8.280 nan 0.000 0.521 187 E N -0.342 119.894 120.200 0.059 0.000 2.502 187 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 187 E C 1.668 178.205 176.600 -0.105 0.000 1.062 187 E CA -0.033 56.331 56.400 -0.060 0.000 0.867 187 E CB 0.071 29.792 29.700 0.034 0.000 0.888 187 E HN 0.521 nan 8.360 nan 0.000 0.510 188 R N -0.027 120.372 120.500 -0.169 0.000 2.280 188 R HA 0.092 4.432 4.340 -0.000 0.000 0.195 188 R C 0.474 176.431 176.300 -0.573 0.000 0.935 188 R CA 0.438 56.310 56.100 -0.379 0.000 1.033 188 R CB 0.352 30.356 30.300 -0.494 0.000 0.964 188 R HN 0.134 nan 8.270 nan 0.000 0.489 189 H N -1.503 117.520 119.070 -0.078 0.000 2.797 189 H HA 0.226 4.782 4.556 -0.000 0.000 0.372 189 H C 0.158 175.386 175.328 -0.167 0.000 1.168 189 H CA -0.790 55.158 56.048 -0.166 0.000 1.163 189 H CB 1.865 31.447 29.762 -0.300 0.000 1.778 189 H HN -0.153 nan 8.280 nan 0.000 0.551 190 N N 0.016 118.669 118.700 -0.078 0.000 2.591 190 N HA -0.044 4.695 4.740 -0.000 0.000 0.200 190 N C 0.123 175.560 175.510 -0.121 0.000 1.040 190 N CA 0.425 53.441 53.050 -0.057 0.000 0.911 190 N CB 0.596 39.057 38.487 -0.044 0.000 1.259 190 N HN 0.321 nan 8.380 nan 0.000 0.438 191 S N 0.209 115.741 115.700 -0.279 0.000 2.457 191 S HA 0.423 4.892 4.470 -0.000 0.000 0.289 191 S C -1.437 172.793 174.600 -0.618 0.000 1.163 191 S CA -0.372 57.636 58.200 -0.321 0.000 1.078 191 S CB -0.026 63.048 63.200 -0.211 0.000 0.987 191 S HN 0.143 nan 8.310 nan 0.000 0.482 192 Y N 2.191 122.208 120.300 -0.470 0.000 2.341 192 Y HA 0.434 4.984 4.550 -0.000 0.000 0.338 192 Y C 0.532 176.283 175.900 -0.250 0.000 0.965 192 Y CA -0.670 57.210 58.100 -0.367 0.000 1.108 192 Y CB 2.208 40.340 38.460 -0.546 0.000 1.180 192 Y HN 0.411 nan 8.280 nan 0.000 0.458 193 T N 2.626 117.222 114.554 0.070 0.000 2.881 193 T HA 0.287 4.637 4.350 -0.000 0.000 0.290 193 T C -1.388 173.213 174.700 -0.164 0.000 1.000 193 T CA -0.558 61.520 62.100 -0.036 0.000 0.978 193 T CB 1.068 69.889 68.868 -0.079 0.000 0.997 193 T HN 0.735 nan 8.240 nan 0.000 0.443 194 c N 3.598 121.972 118.600 -0.377 0.000 2.281 194 c HA 0.826 5.396 4.570 -0.000 0.000 0.323 194 c C 0.220 174.058 174.090 -0.420 0.000 1.270 194 c CA -0.060 55.811 56.329 -0.764 0.000 1.559 194 c CB -1.218 40.797 42.510 -0.825 0.000 2.239 194 c HN 1.083 nan 8.230 nan 0.000 0.488 195 E N 3.494 123.465 120.200 -0.382 0.000 2.191 195 E HA 0.712 5.062 4.350 -0.000 0.000 0.263 195 E C -0.615 175.865 176.600 -0.201 0.000 0.881 195 E CA -0.092 56.174 56.400 -0.223 0.000 0.757 195 E CB 1.674 31.282 29.700 -0.153 0.000 1.147 195 E HN 1.481 nan 8.360 nan 0.000 0.414 196 A N 2.157 124.883 122.820 -0.157 0.000 2.288 196 A HA 0.729 5.049 4.320 -0.000 0.000 0.320 196 A C 0.131 177.665 177.584 -0.083 0.000 1.217 196 A CA -0.447 51.509 52.037 -0.136 0.000 0.840 196 A CB 0.862 19.768 19.000 -0.155 0.000 1.179 196 A HN 0.503 nan 8.150 nan 0.000 0.504 197 T N 3.377 117.893 114.554 -0.063 0.000 2.767 197 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 197 T C -0.550 174.157 174.700 0.012 0.000 0.973 197 T CA 0.010 62.095 62.100 -0.026 0.000 0.996 197 T CB 0.158 69.007 68.868 -0.031 0.000 0.927 197 T HN 0.720 nan 8.240 nan 0.000 0.456 198 H N 1.425 120.442 119.070 -0.089 0.000 3.016 198 H HA 0.413 4.968 4.556 -0.000 0.000 0.362 198 H C 0.953 176.258 175.328 -0.038 0.000 1.233 198 H CA -0.300 55.696 56.048 -0.087 0.000 1.124 198 H CB 1.460 31.153 29.762 -0.115 0.000 1.850 198 H HN 0.558 nan 8.280 nan 0.000 0.549 199 K N 0.654 120.696 120.400 -0.598 0.000 2.089 199 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 199 K C 1.772 178.305 176.600 -0.111 0.000 1.048 199 K CA 2.525 58.615 56.287 -0.327 0.000 0.926 199 K CB -1.811 30.473 32.500 -0.362 0.000 0.714 199 K HN 0.768 nan 8.250 nan 0.000 0.448 200 T N -2.337 112.232 114.554 0.026 0.000 3.077 200 T HA 0.128 4.478 4.350 -0.000 0.000 0.269 200 T C 0.775 175.535 174.700 0.099 0.000 1.146 200 T CA 0.885 63.075 62.100 0.150 0.000 1.091 200 T CB -0.229 68.825 68.868 0.311 0.000 0.892 200 T HN 0.390 nan 8.240 nan 0.000 0.533 201 S N -0.055 115.686 115.700 0.069 0.000 2.543 201 S HA 0.421 4.891 4.470 -0.000 0.000 0.273 201 S C 1.004 175.614 174.600 0.017 0.000 1.152 201 S CA -0.113 58.112 58.200 0.041 0.000 0.910 201 S CB 1.508 64.735 63.200 0.045 0.000 1.105 201 S HN 0.385 nan 8.310 nan 0.000 0.465 202 T N 1.110 115.668 114.554 0.007 0.000 2.867 202 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 202 T C 0.787 175.484 174.700 -0.005 0.000 1.057 202 T CA 0.877 62.975 62.100 -0.003 0.000 1.136 202 T CB -0.316 68.549 68.868 -0.004 0.000 0.874 202 T HN 0.441 nan 8.240 nan 0.000 0.466 203 S N 3.811 119.511 115.700 -0.001 0.000 2.537 203 S HA 0.465 4.935 4.470 -0.000 0.000 0.275 203 S C -2.399 172.197 174.600 -0.007 0.000 1.272 203 S CA -1.216 56.980 58.200 -0.006 0.000 1.050 203 S CB 1.010 64.207 63.200 -0.005 0.000 0.961 203 S HN 0.400 nan 8.310 nan 0.000 0.496 204 P HA 0.287 nan 4.420 nan 0.000 0.275 204 P C -0.624 176.656 177.300 -0.034 0.000 1.228 204 P CA -0.463 62.621 63.100 -0.028 0.000 0.786 204 P CB 0.403 32.077 31.700 -0.043 0.000 0.927 205 I N 2.000 122.547 120.570 -0.039 0.000 2.452 205 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 205 I C 0.245 176.319 176.117 -0.071 0.000 1.079 205 I CA -0.263 61.011 61.300 -0.045 0.000 1.387 205 I CB 0.580 38.556 38.000 -0.040 0.000 1.404 205 I HN -0.006 nan 8.210 nan 0.000 0.522 206 V N 7.579 127.455 119.914 -0.063 0.000 2.417 206 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 206 V C -0.002 176.051 176.094 -0.068 0.000 1.024 206 V CA -0.763 61.490 62.300 -0.079 0.000 0.861 206 V CB 1.651 33.435 31.823 -0.064 0.000 0.985 206 V HN 0.542 nan 8.190 nan 0.000 0.436 207 K N 2.901 123.248 120.400 -0.088 0.000 2.345 207 K HA 0.774 5.094 4.320 -0.000 0.000 0.255 207 K C -0.877 175.701 176.600 -0.037 0.000 0.934 207 K CA -0.371 55.883 56.287 -0.056 0.000 0.801 207 K CB 2.279 34.740 32.500 -0.065 0.000 1.137 207 K HN 0.706 nan 8.250 nan 0.000 0.424 208 S N 1.653 117.360 115.700 0.013 0.000 2.627 208 S HA 0.763 5.233 4.470 -0.000 0.000 0.283 208 S C -1.080 173.607 174.600 0.145 0.000 1.127 208 S CA -0.896 57.315 58.200 0.019 0.000 0.863 208 S CB 1.188 64.366 63.200 -0.037 0.000 1.121 208 S HN 0.509 nan 8.310 nan 0.000 0.479 209 F N -0.663 119.348 119.950 0.102 0.000 2.626 209 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 209 F C -1.188 174.701 175.800 0.148 0.000 1.088 209 F CA -1.041 57.020 58.000 0.102 0.000 0.949 209 F CB 0.943 40.002 39.000 0.098 0.000 1.322 209 F HN 0.492 nan 8.300 nan 0.000 0.461 210 N N 2.252 121.110 118.700 0.263 0.000 2.425 210 N HA 0.331 5.070 4.740 -0.000 0.000 0.268 210 N C 0.596 176.330 175.510 0.372 0.000 0.991 210 N CA -0.922 52.239 53.050 0.185 0.000 0.931 210 N CB 2.150 40.696 38.487 0.099 0.000 1.130 210 N HN 0.716 nan 8.380 nan 0.000 0.493 211 R N 2.742 123.461 120.500 0.365 0.000 2.097 211 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 211 R C 1.082 177.489 176.300 0.178 0.000 1.135 211 R CA 1.993 58.284 56.100 0.318 0.000 0.934 211 R CB -0.563 29.802 30.300 0.109 0.000 0.846 211 R HN 0.726 nan 8.270 nan 0.000 0.431 212 N N 1.313 120.076 118.700 0.105 0.000 3.167 212 N HA 0.030 4.770 4.740 -0.000 0.000 0.318 212 N C -0.365 175.191 175.510 0.077 0.000 1.268 212 N CA 0.699 53.792 53.050 0.070 0.000 1.197 212 N CB -0.174 38.335 38.487 0.036 0.000 1.464 212 N HN 0.563 nan 8.380 nan 0.000 0.555 213 E N 0.000 120.262 120.200 0.103 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.454 56.400 0.090 0.000 0.976 213 E CB 0.000 29.764 29.700 0.106 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440