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 1wej_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.373 176.300 0.121 0.000 2.045 1 D CA 0.000 54.078 54.000 0.130 0.000 0.868 1 D CB 0.000 40.866 40.800 0.110 0.000 0.688 2 I N 1.672 122.335 120.570 0.153 0.000 2.404 2 I HA 0.317 4.487 4.170 -0.001 0.000 0.293 2 I C -0.375 175.825 176.117 0.139 0.000 0.992 2 I CA -0.698 60.625 61.300 0.038 0.000 1.149 2 I CB 1.546 39.388 38.000 -0.263 0.000 1.315 2 I HN 0.070 nan 8.210 nan 0.000 0.446 3 Q N 5.586 125.437 119.800 0.085 0.000 2.274 3 Q HA 0.585 4.925 4.340 -0.001 0.000 0.260 3 Q C -0.910 175.144 176.000 0.090 0.000 0.974 3 Q CA -0.454 55.418 55.803 0.115 0.000 0.876 3 Q CB 2.018 30.810 28.738 0.090 0.000 1.297 3 Q HN 0.383 nan 8.270 nan 0.000 0.446 4 M N 1.419 121.091 119.600 0.120 0.000 2.205 4 M HA 0.386 4.866 4.480 -0.001 0.000 0.344 4 M C -0.684 175.674 176.300 0.097 0.000 1.085 4 M CA -0.343 55.013 55.300 0.093 0.000 1.001 4 M CB 1.292 33.948 32.600 0.094 0.000 1.626 4 M HN 0.438 nan 8.290 nan 0.000 0.442 5 T N 3.335 117.937 114.554 0.081 0.000 2.801 5 T HA 0.355 4.704 4.350 -0.001 0.000 0.306 5 T C -0.065 174.695 174.700 0.100 0.000 1.020 5 T CA -0.396 61.754 62.100 0.085 0.000 0.948 5 T CB 0.770 69.676 68.868 0.064 0.000 0.962 5 T HN 0.546 nan 8.240 nan 0.000 0.465 6 Q N 2.773 122.646 119.800 0.121 0.000 2.271 6 Q HA 0.599 4.938 4.340 -0.001 0.000 0.258 6 Q C -0.690 175.386 176.000 0.128 0.000 0.936 6 Q CA -0.593 55.301 55.803 0.152 0.000 0.909 6 Q CB 0.808 29.660 28.738 0.189 0.000 1.253 6 Q HN 0.760 nan 8.270 nan 0.000 0.440 7 S N 3.506 119.285 115.700 0.131 0.000 2.546 7 S HA 0.731 5.200 4.470 -0.001 0.000 0.274 7 S C -2.880 171.771 174.600 0.086 0.000 1.121 7 S CA -1.354 56.901 58.200 0.092 0.000 0.887 7 S CB 2.106 65.347 63.200 0.067 0.000 1.094 7 S HN 0.514 nan 8.310 nan 0.000 0.474 8 P HA 0.411 nan 4.420 nan 0.000 0.282 8 P C 0.650 177.981 177.300 0.051 0.000 1.259 8 P CA -0.565 62.563 63.100 0.047 0.000 0.826 8 P CB 1.325 33.045 31.700 0.033 0.000 1.064 9 A N 1.653 124.497 122.820 0.041 0.000 1.972 9 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 9 A C 1.307 178.908 177.584 0.028 0.000 1.169 9 A CA 1.550 53.607 52.037 0.034 0.000 0.635 9 A CB -0.660 18.353 19.000 0.022 0.000 0.810 9 A HN 0.606 nan 8.150 nan 0.000 0.446 10 S N -1.436 114.281 115.700 0.028 0.000 2.538 10 S HA 0.620 5.090 4.470 -0.001 0.000 0.288 10 S C -1.565 173.067 174.600 0.054 0.000 1.108 10 S CA -0.540 57.683 58.200 0.039 0.000 0.971 10 S CB 1.300 64.504 63.200 0.008 0.000 1.041 10 S HN 0.499 nan 8.310 nan 0.000 0.483 11 L N 3.888 125.164 121.223 0.087 0.000 2.439 11 L HA 0.632 4.972 4.340 -0.001 0.000 0.270 11 L C -0.849 176.111 176.870 0.149 0.000 0.972 11 L CA 0.031 54.925 54.840 0.090 0.000 0.836 11 L CB 1.948 44.043 42.059 0.060 0.000 1.255 11 L HN 0.657 nan 8.230 nan 0.000 0.404 12 S N 3.791 119.581 115.700 0.151 0.000 2.438 12 S HA 0.953 5.422 4.470 -0.001 0.000 0.293 12 S C -0.113 174.602 174.600 0.193 0.000 1.141 12 S CA -0.136 58.193 58.200 0.215 0.000 1.080 12 S CB 1.245 64.585 63.200 0.233 0.000 0.978 12 S HN 0.902 nan 8.310 nan 0.000 0.479 13 A N 2.759 125.738 122.820 0.265 0.000 2.567 13 A HA 0.908 5.227 4.320 -0.001 0.000 0.289 13 A C -0.748 177.017 177.584 0.301 0.000 1.177 13 A CA -0.791 51.377 52.037 0.219 0.000 0.694 13 A CB 1.333 20.414 19.000 0.135 0.000 1.292 13 A HN 0.602 nan 8.150 nan 0.000 0.425 14 S N -0.744 115.087 115.700 0.218 0.000 2.568 14 S HA 0.566 5.035 4.470 -0.001 0.000 0.293 14 S C -0.420 174.303 174.600 0.206 0.000 1.089 14 S CA -0.548 57.782 58.200 0.216 0.000 0.945 14 S CB 1.687 64.942 63.200 0.092 0.000 1.077 14 S HN 0.817 nan 8.310 nan 0.000 0.485 15 V N 2.322 122.378 119.914 0.236 0.000 2.617 15 V HA 0.333 4.452 4.120 -0.001 0.000 0.304 15 V C 1.507 177.630 176.094 0.049 0.000 1.040 15 V CA 1.905 64.293 62.300 0.147 0.000 1.149 15 V CB 0.073 31.984 31.823 0.148 0.000 0.914 15 V HN 1.345 nan 8.190 nan 0.000 0.487 16 G N 3.424 112.223 108.800 -0.002 0.000 2.213 16 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.236 16 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.236 16 G C 0.114 174.989 174.900 -0.041 0.000 0.991 16 G CA 0.154 45.239 45.100 -0.024 0.000 0.629 16 G HN 0.646 nan 8.290 nan 0.000 0.517 17 E N 0.559 120.736 120.200 -0.038 0.000 2.314 17 E HA 0.536 4.885 4.350 -0.001 0.000 0.262 17 E C -0.295 176.247 176.600 -0.097 0.000 1.093 17 E CA -0.019 56.350 56.400 -0.051 0.000 0.908 17 E CB 0.830 30.516 29.700 -0.023 0.000 1.091 17 E HN 0.115 nan 8.360 nan 0.000 0.425 18 T N 1.069 115.565 114.554 -0.097 0.000 2.824 18 T HA 0.430 4.780 4.350 -0.001 0.000 0.280 18 T C -0.849 173.775 174.700 -0.127 0.000 0.995 18 T CA -0.497 61.525 62.100 -0.130 0.000 1.009 18 T CB 1.335 70.136 68.868 -0.112 0.000 0.955 18 T HN 0.123 nan 8.240 nan 0.000 0.452 19 V N 2.491 122.304 119.914 -0.169 0.000 3.078 19 V HA 0.773 4.893 4.120 -0.001 0.000 0.311 19 V C -1.000 174.983 176.094 -0.185 0.000 1.138 19 V CA -0.452 61.755 62.300 -0.156 0.000 1.007 19 V CB 2.865 34.593 31.823 -0.158 0.000 1.045 19 V HN 0.989 nan 8.190 nan 0.000 0.432 20 T N 5.497 119.960 114.554 -0.151 0.000 2.879 20 T HA 0.625 4.975 4.350 -0.001 0.000 0.290 20 T C -0.774 173.844 174.700 -0.137 0.000 0.993 20 T CA -0.129 61.876 62.100 -0.159 0.000 0.975 20 T CB 1.218 70.023 68.868 -0.105 0.000 0.981 20 T HN 0.456 nan 8.240 nan 0.000 0.439 21 I N 3.170 123.623 120.570 -0.196 0.000 2.441 21 I HA 0.543 4.712 4.170 -0.001 0.000 0.295 21 I C 0.553 176.697 176.117 0.045 0.000 0.994 21 I CA -0.688 60.548 61.300 -0.107 0.000 1.144 21 I CB 2.024 39.888 38.000 -0.227 0.000 1.314 21 I HN 0.692 nan 8.210 nan 0.000 0.445 22 T N 1.698 116.366 114.554 0.190 0.000 2.908 22 T HA 0.619 4.968 4.350 -0.001 0.000 0.290 22 T C -0.887 174.024 174.700 0.351 0.000 1.034 22 T CA -0.659 61.610 62.100 0.282 0.000 1.010 22 T CB 1.617 70.571 68.868 0.144 0.000 1.068 22 T HN 0.567 nan 8.240 nan 0.000 0.481 23 c N 2.010 120.813 118.600 0.339 0.000 2.431 23 c HA 0.751 5.321 4.570 -0.001 0.000 0.321 23 c C -0.088 174.099 174.090 0.161 0.000 1.202 23 c CA -0.802 55.639 56.329 0.187 0.000 1.398 23 c CB 1.080 43.574 42.510 -0.026 0.000 2.047 23 c HN 1.080 nan 8.230 nan 0.000 0.465 24 R N 2.633 123.195 120.500 0.104 0.000 2.393 24 R HA 0.701 5.040 4.340 -0.001 0.000 0.315 24 R C -0.337 175.994 176.300 0.052 0.000 0.952 24 R CA -0.114 56.029 56.100 0.072 0.000 0.842 24 R CB 1.105 31.430 30.300 0.042 0.000 1.163 24 R HN 0.866 nan 8.270 nan 0.000 0.450 25 A N 2.283 125.128 122.820 0.041 0.000 2.316 25 A HA 0.218 4.537 4.320 -0.001 0.000 0.284 25 A C 0.979 178.545 177.584 -0.030 0.000 1.115 25 A CA -0.275 51.755 52.037 -0.011 0.000 0.812 25 A CB 0.980 19.947 19.000 -0.055 0.000 1.064 25 A HN 0.957 nan 8.150 nan 0.000 0.489 26 S N 1.220 116.902 115.700 -0.031 0.000 2.555 26 S HA 0.320 4.789 4.470 -0.001 0.000 0.230 26 S C 0.794 175.371 174.600 -0.039 0.000 0.978 26 S CA 0.538 58.726 58.200 -0.019 0.000 0.934 26 S CB -0.345 62.859 63.200 0.006 0.000 0.766 26 S HN 1.688 nan 8.310 nan 0.000 0.533 27 G N 0.488 109.241 108.800 -0.079 0.000 2.692 27 G HA2 0.420 4.380 3.960 -0.001 0.000 0.291 27 G HA3 0.420 4.380 3.960 -0.001 0.000 0.291 27 G C -1.568 173.218 174.900 -0.192 0.000 1.423 27 G CA -0.948 44.093 45.100 -0.098 0.000 0.843 27 G HN 0.078 nan 8.290 nan 0.000 0.486 28 N N 0.220 118.757 118.700 -0.271 0.000 2.447 28 N HA 0.041 4.780 4.740 -0.001 0.000 0.263 28 N C 1.282 176.332 175.510 -0.767 0.000 1.226 28 N CA -0.024 52.721 53.050 -0.507 0.000 0.906 28 N CB 0.619 38.724 38.487 -0.637 0.000 1.060 28 N HN 0.541 nan 8.380 nan 0.000 0.468 29 I N 0.230 120.444 120.570 -0.594 0.000 4.025 29 I HA 0.207 4.377 4.170 -0.001 0.000 0.336 29 I C -0.271 175.694 176.117 -0.253 0.000 1.390 29 I CA -0.382 60.650 61.300 -0.447 0.000 1.099 29 I CB -0.150 37.762 38.000 -0.147 0.000 1.049 29 I HN 0.419 nan 8.210 nan 0.000 0.394 30 H N 2.894 121.824 119.070 -0.234 0.000 2.626 30 H HA -0.191 4.364 4.556 -0.001 0.000 0.317 30 H C 0.176 175.469 175.328 -0.057 0.000 1.140 30 H CA 0.942 56.913 56.048 -0.127 0.000 1.134 30 H CB -1.717 27.901 29.762 -0.241 0.000 1.486 30 H HN 0.776 nan 8.280 nan 0.000 0.417 31 N N -2.770 115.963 118.700 0.054 0.000 2.936 31 N HA -0.227 4.512 4.740 -0.001 0.000 0.236 31 N C -0.417 174.880 175.510 -0.355 0.000 0.930 31 N CA 1.334 54.333 53.050 -0.086 0.000 0.966 31 N CB -1.547 36.868 38.487 -0.120 0.000 1.090 31 N HN 0.528 nan 8.380 nan 0.000 0.592 32 Y N 1.151 121.375 120.300 -0.128 0.000 2.724 32 Y HA 0.382 4.932 4.550 -0.001 0.000 0.354 32 Y C 0.705 176.284 175.900 -0.535 0.000 1.270 32 Y CA 0.068 58.051 58.100 -0.195 0.000 1.902 32 Y CB 0.297 38.794 38.460 0.063 0.000 1.981 32 Y HN 0.096 nan 8.280 nan 0.000 0.428 33 L N 1.829 122.674 121.223 -0.631 0.000 2.406 33 L HA 0.824 5.164 4.340 -0.001 0.000 0.272 33 L C -0.845 175.559 176.870 -0.777 0.000 0.980 33 L CA -0.496 53.840 54.840 -0.840 0.000 0.831 33 L CB 1.364 42.701 42.059 -1.202 0.000 1.253 33 L HN 0.339 nan 8.230 nan 0.000 0.406 34 A N 4.472 126.775 122.820 -0.862 0.000 2.330 34 A HA 0.787 5.107 4.320 -0.001 0.000 0.329 34 A C -1.955 175.340 177.584 -0.480 0.000 1.135 34 A CA -0.513 51.171 52.037 -0.588 0.000 0.817 34 A CB 0.983 19.635 19.000 -0.580 0.000 1.269 34 A HN 0.765 nan 8.150 nan 0.000 0.469 35 W N 0.023 121.173 121.300 -0.250 0.000 2.656 35 W HA 0.639 5.298 4.660 -0.002 0.000 0.327 35 W C -1.285 175.113 176.519 -0.202 0.000 1.041 35 W CA -0.017 57.289 57.345 -0.065 0.000 1.229 35 W CB 1.630 31.088 29.460 -0.003 0.000 1.397 35 W HN 0.613 nan 8.180 nan 0.000 0.479 36 Y N 1.362 121.954 120.300 0.488 0.000 2.485 36 Y HA 0.388 4.939 4.550 0.002 0.000 0.345 36 Y C -0.012 176.054 175.900 0.276 0.000 0.998 36 Y CA -1.280 57.026 58.100 0.344 0.000 1.059 36 Y CB 2.155 40.822 38.460 0.345 0.000 1.234 36 Y HN 0.295 nan 8.280 nan 0.000 0.461 37 Q N 2.600 122.537 119.800 0.228 0.000 2.337 37 Q HA 0.407 4.746 4.340 -0.001 0.000 0.266 37 Q C -1.563 174.421 176.000 -0.027 0.000 1.023 37 Q CA -0.888 54.849 55.803 -0.110 0.000 0.829 37 Q CB 1.898 30.519 28.738 -0.195 0.000 1.306 37 Q HN 0.804 nan 8.270 nan 0.000 0.449 38 Q N 3.672 123.411 119.800 -0.100 0.000 2.337 38 Q HA 0.292 4.632 4.340 -0.001 0.000 0.264 38 Q C -1.229 174.748 176.000 -0.039 0.000 1.007 38 Q CA -0.751 55.053 55.803 0.002 0.000 0.727 38 Q CB 1.175 29.986 28.738 0.122 0.000 1.256 38 Q HN 0.461 nan 8.270 nan 0.000 0.467 39 K N 2.165 122.555 120.400 -0.017 0.000 2.270 39 K HA 0.087 4.407 4.320 -0.001 0.000 0.276 39 K C -0.104 176.513 176.600 0.029 0.000 1.023 39 K CA -0.495 55.797 56.287 0.008 0.000 0.955 39 K CB 0.754 33.269 32.500 0.025 0.000 0.975 39 K HN 0.590 nan 8.250 nan 0.000 0.471 40 Q N 0.629 120.456 119.800 0.044 0.000 2.436 40 Q HA -0.031 4.309 4.340 -0.001 0.000 0.326 40 Q C 0.855 176.878 176.000 0.038 0.000 1.079 40 Q CA 1.884 57.716 55.803 0.048 0.000 1.049 40 Q CB -0.542 28.228 28.738 0.055 0.000 1.047 40 Q HN 0.870 nan 8.270 nan 0.000 0.386 41 G N 2.592 111.414 108.800 0.036 0.000 2.184 41 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.264 41 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.264 41 G C 0.038 174.950 174.900 0.020 0.000 0.975 41 G CA 0.574 45.690 45.100 0.027 0.000 0.642 41 G HN 0.566 nan 8.290 nan 0.000 0.536 42 K N 0.400 120.812 120.400 0.020 0.000 2.245 42 K HA 0.779 5.098 4.320 -0.001 0.000 0.234 42 K C 0.538 177.143 176.600 0.009 0.000 1.021 42 K CA -0.294 56.002 56.287 0.016 0.000 0.898 42 K CB 1.099 33.612 32.500 0.021 0.000 1.163 42 K HN 0.096 nan 8.250 nan 0.000 0.459 43 S N 1.940 117.645 115.700 0.008 0.000 2.592 43 S HA 0.363 4.832 4.470 -0.001 0.000 0.271 43 S C -2.321 172.288 174.600 0.016 0.000 1.326 43 S CA -0.958 57.241 58.200 -0.002 0.000 1.024 43 S CB 0.632 63.833 63.200 0.002 0.000 0.921 43 S HN 0.370 nan 8.310 nan 0.000 0.527 44 P HA 0.213 nan 4.420 nan 0.000 0.269 44 P C -0.796 176.589 177.300 0.142 0.000 1.215 44 P CA -0.176 62.962 63.100 0.062 0.000 0.780 44 P CB 0.406 32.086 31.700 -0.033 0.000 0.898 45 Q N 0.638 120.570 119.800 0.219 0.000 2.347 45 Q HA 0.435 4.775 4.340 -0.001 0.000 0.271 45 Q C -1.098 175.075 176.000 0.287 0.000 1.064 45 Q CA -1.166 54.762 55.803 0.209 0.000 0.800 45 Q CB 2.004 30.800 28.738 0.096 0.000 1.304 45 Q HN 0.275 nan 8.270 nan 0.000 0.438 46 L N 2.977 124.340 121.223 0.233 0.000 2.455 46 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 46 L C -0.247 176.602 176.870 -0.036 0.000 1.174 46 L CA 0.672 55.498 54.840 -0.023 0.000 0.869 46 L CB 0.563 42.625 42.059 0.006 0.000 1.130 46 L HN 0.819 nan 8.230 nan 0.000 0.474 47 L N 5.152 126.323 121.223 -0.087 0.000 2.515 47 L HA 0.444 4.784 4.340 -0.001 0.000 0.202 47 L C -0.253 176.611 176.870 -0.010 0.000 1.056 47 L CA 0.575 55.367 54.840 -0.080 0.000 0.847 47 L CB 0.690 42.685 42.059 -0.106 0.000 1.131 47 L HN 0.419 nan 8.230 nan 0.000 0.484 48 V N -0.174 119.773 119.914 0.056 0.000 2.888 48 V HA 0.402 4.521 4.120 -0.001 0.000 0.309 48 V C -1.363 174.801 176.094 0.117 0.000 1.114 48 V CA -0.712 61.648 62.300 0.100 0.000 0.940 48 V CB 1.718 33.640 31.823 0.166 0.000 1.021 48 V HN 0.229 nan 8.190 nan 0.000 0.426 49 Y N 1.224 121.493 120.300 -0.051 0.000 2.576 49 Y HA 0.723 5.273 4.550 -0.001 0.000 0.346 49 Y C 0.264 176.097 175.900 -0.112 0.000 1.018 49 Y CA -1.747 56.284 58.100 -0.115 0.000 1.050 49 Y CB 1.069 39.521 38.460 -0.012 0.000 1.280 49 Y HN 0.498 nan 8.280 nan 0.000 0.474 50 N N 0.688 119.326 118.700 -0.102 0.000 2.735 50 N HA -0.261 4.478 4.740 -0.001 0.000 0.248 50 N C 0.765 176.143 175.510 -0.219 0.000 1.083 50 N CA 1.491 54.418 53.050 -0.206 0.000 0.703 50 N CB -1.154 37.232 38.487 -0.169 0.000 1.005 50 N HN 1.684 nan 8.380 nan 0.000 0.550 51 A N -1.171 121.522 122.820 -0.212 0.000 3.292 51 A HA -0.378 3.942 4.320 -0.001 0.000 0.241 51 A C 1.411 179.019 177.584 0.039 0.000 0.569 51 A CA 2.649 54.648 52.037 -0.063 0.000 1.149 51 A CB -1.405 17.623 19.000 0.048 0.000 1.321 51 A HN 0.837 nan 8.150 nan 0.000 0.679 52 K N -1.792 118.570 120.400 -0.064 0.000 2.517 52 K HA 0.309 4.629 4.320 -0.001 0.000 0.210 52 K C -0.216 176.299 176.600 -0.141 0.000 1.166 52 K CA 0.730 56.983 56.287 -0.057 0.000 1.030 52 K CB 0.399 32.875 32.500 -0.041 0.000 0.974 52 K HN 0.305 nan 8.250 nan 0.000 0.585 53 T N 3.015 117.386 114.554 -0.304 0.000 2.728 53 T HA 0.299 4.649 4.350 -0.001 0.000 0.296 53 T C 0.066 174.560 174.700 -0.343 0.000 0.940 53 T CA -0.539 61.305 62.100 -0.427 0.000 1.013 53 T CB 0.797 69.170 68.868 -0.825 0.000 0.912 53 T HN 0.133 nan 8.240 nan 0.000 0.484 54 L N 2.943 124.088 121.223 -0.130 0.000 2.490 54 L HA 0.302 4.641 4.340 -0.001 0.000 0.274 54 L C 1.193 178.110 176.870 0.079 0.000 1.201 54 L CA -0.551 54.280 54.840 -0.015 0.000 0.869 54 L CB 0.152 42.226 42.059 0.025 0.000 1.123 54 L HN 0.699 nan 8.230 nan 0.000 0.484 55 A N 3.163 126.073 122.820 0.150 0.000 2.327 55 A HA 0.160 4.480 4.320 -0.001 0.000 0.255 55 A C -0.172 177.495 177.584 0.138 0.000 1.099 55 A CA -0.632 51.547 52.037 0.238 0.000 0.801 55 A CB 0.155 19.248 19.000 0.154 0.000 1.062 55 A HN 0.709 nan 8.150 nan 0.000 0.496 56 D N -0.108 120.364 120.400 0.120 0.000 2.488 56 D HA 0.376 5.015 4.640 -0.001 0.000 0.238 56 D C 1.338 177.673 176.300 0.059 0.000 1.138 56 D CA 1.909 55.957 54.000 0.081 0.000 0.873 56 D CB 0.414 41.251 40.800 0.062 0.000 1.183 56 D HN 1.126 nan 8.370 nan 0.000 0.458 57 G N 1.031 109.864 108.800 0.055 0.000 2.189 57 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.267 57 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.267 57 G C 0.297 175.227 174.900 0.051 0.000 0.975 57 G CA 0.319 45.448 45.100 0.049 0.000 0.644 57 G HN 0.495 nan 8.290 nan 0.000 0.537 58 V N 2.003 121.946 119.914 0.050 0.000 2.406 58 V HA 0.406 4.525 4.120 -0.001 0.000 0.272 58 V C -1.208 174.963 176.094 0.128 0.000 1.043 58 V CA -1.418 60.910 62.300 0.048 0.000 0.915 58 V CB 1.293 33.101 31.823 -0.024 0.000 0.988 58 V HN 0.132 nan 8.190 nan 0.000 0.466 59 P HA 0.075 nan 4.420 nan 0.000 0.267 59 P C 0.884 178.310 177.300 0.209 0.000 1.200 59 P CA -0.010 63.212 63.100 0.203 0.000 0.772 59 P CB 0.520 32.360 31.700 0.233 0.000 0.855 60 S N 2.610 118.367 115.700 0.096 0.000 2.537 60 S HA -0.194 4.276 4.470 -0.001 0.000 0.240 60 S C 1.438 176.036 174.600 -0.003 0.000 0.981 60 S CA 0.585 58.816 58.200 0.052 0.000 0.948 60 S CB -0.741 62.470 63.200 0.018 0.000 0.759 60 S HN 0.570 nan 8.310 nan 0.000 0.531 61 R N -0.026 120.432 120.500 -0.070 0.000 2.237 61 R HA 0.136 4.476 4.340 -0.001 0.000 0.219 61 R C -0.333 175.758 176.300 -0.350 0.000 1.080 61 R CA 0.357 56.313 56.100 -0.240 0.000 0.995 61 R CB -0.514 29.577 30.300 -0.347 0.000 0.875 61 R HN 0.380 nan 8.270 nan 0.000 0.462 62 F N 1.726 121.625 119.950 -0.084 0.000 2.379 62 F HA 0.360 4.886 4.527 -0.001 0.000 0.332 62 F C 0.473 176.205 175.800 -0.113 0.000 1.096 62 F CA -0.230 57.699 58.000 -0.118 0.000 1.105 62 F CB 1.717 40.664 39.000 -0.089 0.000 1.189 62 F HN 0.098 nan 8.300 nan 0.000 0.515 63 S N 0.618 116.339 115.700 0.035 0.000 2.543 63 S HA 0.840 5.309 4.470 -0.001 0.000 0.274 63 S C -0.883 173.677 174.600 -0.067 0.000 1.149 63 S CA -0.828 57.361 58.200 -0.018 0.000 0.866 63 S CB 1.429 64.604 63.200 -0.042 0.000 1.111 63 S HN 0.999 nan 8.310 nan 0.000 0.457 64 G N 0.376 109.159 108.800 -0.030 0.000 2.533 64 G HA2 0.827 4.786 3.960 -0.001 0.000 0.304 64 G HA3 0.827 4.786 3.960 -0.001 0.000 0.304 64 G C -0.702 174.234 174.900 0.059 0.000 1.263 64 G CA -0.398 44.711 45.100 0.015 0.000 0.964 64 G HN 1.744 nan 8.290 nan 0.000 0.479 65 S N -1.143 114.629 115.700 0.121 0.000 2.643 65 S HA 0.962 5.432 4.470 -0.001 0.000 0.270 65 S C -0.130 174.558 174.600 0.148 0.000 1.166 65 S CA 0.025 58.280 58.200 0.091 0.000 0.815 65 S CB 1.653 64.864 63.200 0.018 0.000 1.139 65 S HN 2.627 nan 8.310 nan 0.000 0.472 66 G N -0.139 108.676 108.800 0.025 0.000 2.353 66 G HA2 0.502 4.461 3.960 -0.001 0.000 0.424 66 G HA3 0.502 4.461 3.960 -0.001 0.000 0.424 66 G C -0.742 173.967 174.900 -0.319 0.000 1.320 66 G CA 0.164 45.138 45.100 -0.211 0.000 0.995 66 G HN 2.408 nan 8.290 nan 0.000 0.580 67 S N -1.563 113.696 115.700 -0.735 0.000 2.597 67 S HA 0.892 5.362 4.470 -0.001 0.000 0.274 67 S C 0.990 175.266 174.600 -0.539 0.000 1.132 67 S CA 0.695 58.626 58.200 -0.447 0.000 0.835 67 S CB 1.179 64.267 63.200 -0.187 0.000 1.092 67 S HN 3.078 nan 8.310 nan 0.000 0.457 68 G N 1.776 110.407 108.800 -0.281 0.000 2.675 68 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.312 68 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.312 68 G C 0.910 175.673 174.900 -0.229 0.000 1.186 68 G CA 1.632 46.564 45.100 -0.280 0.000 0.965 68 G HN 2.320 nan 8.290 nan 0.000 0.548 69 T N -2.366 112.042 114.554 -0.242 0.000 3.010 69 T HA 0.548 4.897 4.350 -0.001 0.000 0.257 69 T C 0.684 175.306 174.700 -0.130 0.000 1.020 69 T CA 1.374 63.409 62.100 -0.108 0.000 0.938 69 T CB 0.821 69.628 68.868 -0.101 0.000 1.049 69 T HN 0.651 nan 8.240 nan 0.000 0.522 70 Q N 0.656 120.213 119.800 -0.404 0.000 2.322 70 Q HA 0.628 4.967 4.340 -0.001 0.000 0.265 70 Q C -1.957 173.680 176.000 -0.605 0.000 0.985 70 Q CA -0.773 54.841 55.803 -0.316 0.000 0.849 70 Q CB 0.947 29.563 28.738 -0.204 0.000 1.274 70 Q HN 0.525 nan 8.270 nan 0.000 0.449 71 Y N 0.244 120.568 120.300 0.040 0.000 2.581 71 Y HA 0.760 5.310 4.550 -0.001 0.000 0.345 71 Y C -0.355 175.699 175.900 0.257 0.000 1.036 71 Y CA -0.844 57.327 58.100 0.119 0.000 1.042 71 Y CB 2.744 41.256 38.460 0.087 0.000 1.289 71 Y HN 0.516 nan 8.280 nan 0.000 0.471 72 S N 1.645 117.607 115.700 0.438 0.000 2.546 72 S HA 0.612 5.081 4.470 -0.001 0.000 0.274 72 S C -2.096 172.519 174.600 0.025 0.000 1.121 72 S CA -0.635 57.716 58.200 0.252 0.000 0.887 72 S CB 2.146 65.386 63.200 0.065 0.000 1.094 72 S HN 0.498 nan 8.310 nan 0.000 0.474 73 L N 2.677 123.627 121.223 -0.456 0.000 2.325 73 L HA 0.664 5.003 4.340 -0.001 0.000 0.281 73 L C -0.696 175.889 176.870 -0.475 0.000 1.004 73 L CA -0.161 54.183 54.840 -0.826 0.000 0.823 73 L CB 1.089 42.072 42.059 -1.792 0.000 1.236 73 L HN 0.655 nan 8.230 nan 0.000 0.415 74 K N 5.357 125.570 120.400 -0.312 0.000 2.244 74 K HA 0.673 4.992 4.320 -0.001 0.000 0.260 74 K C -1.407 175.032 176.600 -0.268 0.000 0.951 74 K CA -0.520 55.618 56.287 -0.249 0.000 0.826 74 K CB 1.190 33.587 32.500 -0.171 0.000 1.108 74 K HN 0.691 nan 8.250 nan 0.000 0.433 75 I N 3.370 123.744 120.570 -0.327 0.000 2.389 75 I HA 0.240 4.410 4.170 -0.001 0.000 0.288 75 I C -0.708 175.192 176.117 -0.362 0.000 0.999 75 I CA -0.998 60.023 61.300 -0.465 0.000 1.129 75 I CB 1.788 39.455 38.000 -0.554 0.000 1.288 75 I HN 0.546 nan 8.210 nan 0.000 0.444 76 N N 3.351 121.841 118.700 -0.349 0.000 2.426 76 N HA 0.247 4.986 4.740 -0.001 0.000 0.275 76 N C -0.133 175.236 175.510 -0.234 0.000 1.019 76 N CA 0.276 53.183 53.050 -0.239 0.000 0.941 76 N CB 1.225 39.603 38.487 -0.182 0.000 1.123 76 N HN 0.556 nan 8.380 nan 0.000 0.486 77 S N 1.590 117.185 115.700 -0.175 0.000 3.527 77 S HA -0.182 4.287 4.470 -0.001 0.000 0.409 77 S C 0.078 174.573 174.600 -0.174 0.000 0.900 77 S CA -0.208 57.908 58.200 -0.141 0.000 1.320 77 S CB -1.114 62.021 63.200 -0.109 0.000 0.915 77 S HN 0.490 nan 8.310 nan 0.000 0.575 78 L N 2.911 124.014 121.223 -0.199 0.000 2.605 78 L HA -0.044 4.295 4.340 -0.001 0.000 0.296 78 L C 1.066 177.848 176.870 -0.147 0.000 1.255 78 L CA 0.671 55.364 54.840 -0.245 0.000 0.879 78 L CB 0.239 42.120 42.059 -0.296 0.000 1.124 78 L HN 0.541 nan 8.230 nan 0.000 0.507 79 Q N 4.028 123.744 119.800 -0.141 0.000 2.297 79 Q HA 0.305 4.644 4.340 -0.001 0.000 0.269 79 Q C -1.713 174.325 176.000 0.065 0.000 1.051 79 Q CA -1.956 53.834 55.803 -0.021 0.000 0.869 79 Q CB 1.068 29.800 28.738 -0.010 0.000 1.346 79 Q HN 0.279 nan 8.270 nan 0.000 0.457 80 P HA -0.178 nan 4.420 nan 0.000 0.219 80 P C 0.824 178.305 177.300 0.301 0.000 1.146 80 P CA 1.335 64.617 63.100 0.303 0.000 0.808 80 P CB 0.352 32.154 31.700 0.170 0.000 0.779 81 E N -0.938 119.367 120.200 0.176 0.000 2.482 81 E HA -0.107 4.242 4.350 -0.001 0.000 0.196 81 E C 0.535 177.237 176.600 0.171 0.000 1.047 81 E CA 0.819 57.316 56.400 0.161 0.000 0.869 81 E CB -0.687 29.088 29.700 0.124 0.000 0.836 81 E HN 0.265 nan 8.360 nan 0.000 0.520 82 D N 0.645 121.116 120.400 0.119 0.000 2.323 82 D HA 0.027 4.666 4.640 -0.001 0.000 0.209 82 D C -0.043 176.312 176.300 0.091 0.000 0.973 82 D CA 0.198 54.273 54.000 0.125 0.000 0.874 82 D CB -0.282 40.500 40.800 -0.030 0.000 0.930 82 D HN 0.114 nan 8.370 nan 0.000 0.521 83 F N 0.809 120.860 119.950 0.169 0.000 2.543 83 F HA 0.406 4.932 4.527 -0.002 0.000 0.375 83 F C 1.595 177.466 175.800 0.119 0.000 1.075 83 F CA 0.641 58.734 58.000 0.154 0.000 1.225 83 F CB 0.794 39.854 39.000 0.099 0.000 1.099 83 F HN -0.049 nan 8.300 nan 0.000 0.561 84 G N 1.191 110.151 108.800 0.266 0.000 2.367 84 G HA2 0.324 4.283 3.960 -0.001 0.000 0.272 84 G HA3 0.324 4.283 3.960 -0.001 0.000 0.272 84 G C -1.557 173.354 174.900 0.018 0.000 1.271 84 G CA -0.897 44.261 45.100 0.097 0.000 0.893 84 G HN 0.527 nan 8.290 nan 0.000 0.485 85 S N -0.781 114.830 115.700 -0.149 0.000 2.578 85 S HA 0.816 5.286 4.470 -0.001 0.000 0.301 85 S C -1.566 172.735 174.600 -0.498 0.000 1.091 85 S CA -0.271 57.809 58.200 -0.200 0.000 1.032 85 S CB 1.340 64.464 63.200 -0.127 0.000 1.064 85 S HN 0.453 nan 8.310 nan 0.000 0.508 86 Y N 0.563 120.762 120.300 -0.167 0.000 2.462 86 Y HA 0.580 5.130 4.550 0.000 0.000 0.346 86 Y C -1.033 174.810 175.900 -0.095 0.000 0.976 86 Y CA -0.803 57.305 58.100 0.013 0.000 1.044 86 Y CB 1.384 39.892 38.460 0.080 0.000 1.230 86 Y HN 0.591 nan 8.280 nan 0.000 0.455 87 Y N 1.252 121.862 120.300 0.517 0.000 2.457 87 Y HA 0.534 5.084 4.550 0.001 0.000 0.343 87 Y C -0.115 176.077 175.900 0.487 0.000 0.994 87 Y CA -1.429 56.945 58.100 0.456 0.000 1.031 87 Y CB 1.492 40.142 38.460 0.316 0.000 1.246 87 Y HN 0.804 nan 8.280 nan 0.000 0.449 88 c N 1.512 120.297 118.600 0.309 0.000 2.335 88 c HA 0.866 5.436 4.570 -0.001 0.000 0.363 88 c C -0.542 173.561 174.090 0.021 0.000 1.198 88 c CA -0.529 55.645 56.329 -0.259 0.000 2.279 88 c CB 1.362 43.276 42.510 -0.994 0.000 2.334 88 c HN 0.931 nan 8.230 nan 0.000 0.559 89 Q N 1.045 120.727 119.800 -0.196 0.000 2.327 89 Q HA 0.324 4.663 4.340 -0.001 0.000 0.265 89 Q C -1.239 174.509 176.000 -0.420 0.000 0.993 89 Q CA -0.248 55.389 55.803 -0.276 0.000 0.885 89 Q CB 1.534 30.036 28.738 -0.394 0.000 1.379 89 Q HN 1.073 nan 8.270 nan 0.000 0.408 90 H N 2.435 121.301 119.070 -0.340 0.000 2.483 90 H HA 0.350 4.906 4.556 -0.000 0.000 0.338 90 H C -0.860 174.254 175.328 -0.356 0.000 1.152 90 H CA -0.419 55.396 56.048 -0.388 0.000 1.264 90 H CB 0.759 30.401 29.762 -0.199 0.000 1.510 90 H HN 0.557 nan 8.280 nan 0.000 0.530 91 F N 1.137 120.711 119.950 -0.627 0.000 2.698 91 F HA 0.091 4.617 4.527 -0.001 0.000 0.304 91 F C 1.506 176.885 175.800 -0.702 0.000 1.108 91 F CA -1.267 55.797 58.000 -1.559 0.000 1.263 91 F CB -0.576 37.626 39.000 -1.331 0.000 1.013 91 F HN 0.700 nan 8.300 nan 0.000 0.532 92 W N 1.670 122.978 121.300 0.014 0.000 2.409 92 W HA 0.027 4.686 4.660 -0.001 0.000 0.299 92 W C 0.036 176.650 176.519 0.158 0.000 1.203 92 W CA 1.652 59.023 57.345 0.044 0.000 1.298 92 W CB 0.391 29.923 29.460 0.120 0.000 1.127 92 W HN 0.139 nan 8.180 nan 0.000 0.528 93 S N -0.845 114.996 115.700 0.234 0.000 2.565 93 S HA 0.325 4.794 4.470 -0.001 0.000 0.269 93 S C -0.839 173.993 174.600 0.387 0.000 1.153 93 S CA -0.701 57.568 58.200 0.116 0.000 0.835 93 S CB 1.869 65.064 63.200 -0.008 0.000 1.122 93 S HN -0.111 nan 8.310 nan 0.000 0.462 94 T N 4.186 118.851 114.554 0.186 0.000 2.870 94 T HA 0.481 4.830 4.350 -0.001 0.000 0.300 94 T C -2.177 172.606 174.700 0.138 0.000 0.989 94 T CA -0.384 61.783 62.100 0.112 0.000 1.139 94 T CB 0.308 69.145 68.868 -0.052 0.000 0.920 94 T HN 0.611 nan 8.240 nan 0.000 0.537 95 P HA 0.252 nan 4.420 nan 0.000 0.284 95 P C -0.882 176.526 177.300 0.181 0.000 1.258 95 P CA -0.798 62.366 63.100 0.107 0.000 0.824 95 P CB 0.815 32.556 31.700 0.067 0.000 1.038 96 W N 2.466 123.620 121.300 -0.242 0.000 2.351 96 W HA 0.153 4.813 4.660 -0.001 0.000 0.421 96 W C 0.864 177.092 176.519 -0.485 0.000 1.000 96 W CA -0.207 56.846 57.345 -0.486 0.000 1.610 96 W CB -1.104 28.163 29.460 -0.321 0.000 1.700 96 W HN 0.247 nan 8.180 nan 0.000 0.351 97 T N -0.549 113.839 114.554 -0.277 0.000 2.910 97 T HA 0.520 4.869 4.350 -0.001 0.000 0.293 97 T C -0.259 174.367 174.700 -0.123 0.000 1.015 97 T CA -0.486 61.577 62.100 -0.061 0.000 1.094 97 T CB 1.105 70.061 68.868 0.148 0.000 0.968 97 T HN -0.010 nan 8.240 nan 0.000 0.521 98 F N 0.919 120.906 119.950 0.062 0.000 2.379 98 F HA 0.583 5.110 4.527 -0.000 0.000 0.332 98 F C 1.409 177.279 175.800 0.116 0.000 1.096 98 F CA -0.303 57.740 58.000 0.073 0.000 1.105 98 F CB 0.960 39.968 39.000 0.013 0.000 1.189 98 F HN 0.973 nan 8.300 nan 0.000 0.515 99 G N 0.562 109.576 108.800 0.356 0.000 2.651 99 G HA2 0.347 4.307 3.960 -0.001 0.000 0.260 99 G HA3 0.347 4.307 3.960 -0.001 0.000 0.260 99 G C 1.042 176.150 174.900 0.346 0.000 1.216 99 G CA -0.259 45.003 45.100 0.271 0.000 0.913 99 G HN 0.921 nan 8.290 nan 0.000 0.535 100 G N -1.347 107.605 108.800 0.253 0.000 2.559 100 G HA2 0.449 4.408 3.960 -0.001 0.000 0.216 100 G HA3 0.449 4.408 3.960 -0.001 0.000 0.216 100 G C 1.016 176.082 174.900 0.276 0.000 1.126 100 G CA 1.007 46.253 45.100 0.243 0.000 0.778 100 G HN 2.008 nan 8.290 nan 0.000 0.543 101 G N -2.149 106.771 108.800 0.200 0.000 2.663 101 G HA2 0.174 4.133 3.960 -0.001 0.000 0.686 101 G HA3 0.174 4.133 3.960 -0.001 0.000 0.686 101 G C -0.632 174.206 174.900 -0.103 0.000 1.246 101 G CA -0.355 44.609 45.100 -0.227 0.000 0.795 101 G HN 0.630 nan 8.290 nan 0.000 0.627 102 T N 1.065 115.534 114.554 -0.142 0.000 2.881 102 T HA 0.538 4.887 4.350 -0.001 0.000 0.291 102 T C 0.006 174.724 174.700 0.031 0.000 0.990 102 T CA -0.562 61.547 62.100 0.014 0.000 0.976 102 T CB 1.590 70.521 68.868 0.104 0.000 0.970 102 T HN 0.704 nan 8.240 nan 0.000 0.438 103 K N 3.646 124.076 120.400 0.050 0.000 2.292 103 K HA 0.465 4.784 4.320 -0.001 0.000 0.270 103 K C -0.661 176.039 176.600 0.167 0.000 1.062 103 K CA -0.814 55.531 56.287 0.096 0.000 0.916 103 K CB 0.392 32.939 32.500 0.079 0.000 1.166 103 K HN 0.312 nan 8.250 nan 0.000 0.458 104 L N 5.243 126.611 121.223 0.241 0.000 2.315 104 L HA 0.235 4.574 4.340 -0.001 0.000 0.283 104 L C -0.707 176.429 176.870 0.443 0.000 1.089 104 L CA 0.380 55.392 54.840 0.287 0.000 0.833 104 L CB 0.347 42.561 42.059 0.258 0.000 1.170 104 L HN 0.722 nan 8.230 nan 0.000 0.442 105 E N 4.211 124.669 120.200 0.431 0.000 2.339 105 E HA 0.588 4.938 4.350 -0.001 0.000 0.262 105 E C -0.880 175.895 176.600 0.292 0.000 0.934 105 E CA -0.819 55.808 56.400 0.378 0.000 0.802 105 E CB 1.218 31.118 29.700 0.333 0.000 1.275 105 E HN 0.457 nan 8.360 nan 0.000 0.427 106 I N 1.459 121.965 120.570 -0.107 0.000 2.416 106 I HA 0.157 4.326 4.170 -0.001 0.000 0.288 106 I C 0.261 176.363 176.117 -0.025 0.000 1.051 106 I CA -0.659 60.468 61.300 -0.289 0.000 1.375 106 I CB 0.677 38.340 38.000 -0.561 0.000 1.407 106 I HN 0.545 nan 8.210 nan 0.000 0.516 107 K N 8.077 128.492 120.400 0.025 0.000 2.270 107 K HA 0.511 4.830 4.320 -0.001 0.000 0.276 107 K C -0.364 176.101 176.600 -0.224 0.000 1.023 107 K CA -0.235 56.058 56.287 0.009 0.000 0.955 107 K CB 0.893 33.449 32.500 0.094 0.000 0.975 107 K HN 0.768 nan 8.250 nan 0.000 0.471 108 R N 1.586 121.781 120.500 -0.508 0.000 2.762 108 R HA 0.640 4.979 4.340 -0.001 0.000 0.271 108 R C -1.421 174.640 176.300 -0.397 0.000 1.038 108 R CA -1.015 54.798 56.100 -0.478 0.000 0.906 108 R CB 0.461 30.428 30.300 -0.555 0.000 1.259 108 R HN 0.534 nan 8.270 nan 0.000 0.457 109 A N 0.979 123.684 122.820 -0.192 0.000 2.425 109 A HA 0.268 4.587 4.320 -0.001 0.000 0.249 109 A C -0.629 177.024 177.584 0.115 0.000 1.084 109 A CA -0.241 51.787 52.037 -0.014 0.000 0.781 109 A CB -0.104 18.898 19.000 0.004 0.000 1.019 109 A HN 0.626 nan 8.150 nan 0.000 0.490 110 D N 0.360 120.912 120.400 0.253 0.000 2.423 110 D HA 0.458 5.098 4.640 -0.001 0.000 0.238 110 D C 0.126 176.599 176.300 0.289 0.000 1.142 110 D CA 1.546 55.772 54.000 0.377 0.000 0.884 110 D CB 0.896 41.852 40.800 0.261 0.000 1.199 110 D HN 0.802 nan 8.370 nan 0.000 0.438 111 A N 0.712 123.750 122.820 0.363 0.000 2.488 111 A HA 0.668 4.987 4.320 -0.001 0.000 0.295 111 A C -0.636 177.106 177.584 0.264 0.000 1.045 111 A CA -0.642 51.549 52.037 0.257 0.000 0.703 111 A CB 1.337 20.457 19.000 0.200 0.000 1.271 111 A HN 0.551 nan 8.150 nan 0.000 0.400 112 A N 3.565 126.499 122.820 0.190 0.000 2.371 112 A HA 0.730 5.049 4.320 -0.001 0.000 0.257 112 A C -2.157 175.469 177.584 0.070 0.000 1.089 112 A CA -1.228 50.884 52.037 0.126 0.000 0.794 112 A CB -0.315 18.754 19.000 0.115 0.000 1.029 112 A HN 0.610 nan 8.150 nan 0.000 0.488 113 P HA 0.164 nan 4.420 nan 0.000 0.275 113 P C -0.476 176.875 177.300 0.085 0.000 1.228 113 P CA 0.044 63.206 63.100 0.104 0.000 0.786 113 P CB 0.608 32.307 31.700 -0.002 0.000 0.927 114 T N 2.157 116.782 114.554 0.118 0.000 2.727 114 T HA 0.255 4.604 4.350 -0.001 0.000 0.298 114 T C 0.195 174.959 174.700 0.108 0.000 0.942 114 T CA -0.229 61.926 62.100 0.091 0.000 0.997 114 T CB -0.018 68.903 68.868 0.087 0.000 0.917 114 T HN 0.091 nan 8.240 nan 0.000 0.487 115 V N 3.934 123.888 119.914 0.067 0.000 2.439 115 V HA 0.498 4.617 4.120 -0.001 0.000 0.282 115 V C 0.234 176.356 176.094 0.048 0.000 1.039 115 V CA -0.570 61.765 62.300 0.058 0.000 0.913 115 V CB 1.541 33.360 31.823 -0.007 0.000 0.983 115 V HN 0.873 nan 8.190 nan 0.000 0.460 116 S N 5.147 120.901 115.700 0.090 0.000 2.594 116 S HA 0.663 5.132 4.470 -0.001 0.000 0.296 116 S C -0.594 173.924 174.600 -0.136 0.000 1.124 116 S CA -0.380 57.813 58.200 -0.012 0.000 1.011 116 S CB 1.744 65.063 63.200 0.198 0.000 1.016 116 S HN 0.683 nan 8.310 nan 0.000 0.485 117 I N 2.911 123.266 120.570 -0.358 0.000 2.562 117 I HA 0.684 4.853 4.170 -0.001 0.000 0.301 117 I C -1.851 173.897 176.117 -0.615 0.000 1.003 117 I CA -1.060 60.098 61.300 -0.236 0.000 1.127 117 I CB 0.953 38.977 38.000 0.039 0.000 1.304 117 I HN 0.556 nan 8.210 nan 0.000 0.446 118 F N 6.489 126.433 119.950 -0.009 0.000 2.557 118 F HA 0.531 5.057 4.527 -0.000 0.000 0.316 118 F C -2.384 173.258 175.800 -0.262 0.000 1.141 118 F CA -1.973 55.943 58.000 -0.140 0.000 0.922 118 F CB 1.444 40.381 39.000 -0.104 0.000 1.194 118 F HN 0.252 nan 8.300 nan 0.000 0.443 119 P HA 0.264 nan 4.420 nan 0.000 0.274 119 P C -2.620 174.521 177.300 -0.265 0.000 1.256 119 P CA -1.361 61.372 63.100 -0.613 0.000 0.795 119 P CB 0.173 31.341 31.700 -0.886 0.000 1.038 120 P HA 0.020 nan 4.420 nan 0.000 0.266 120 P C -0.140 177.049 177.300 -0.186 0.000 1.195 120 P CA 0.289 63.203 63.100 -0.310 0.000 0.768 120 P CB 0.087 31.453 31.700 -0.556 0.000 0.838 121 S N 0.946 116.565 115.700 -0.135 0.000 2.585 121 S HA 0.079 4.548 4.470 -0.001 0.000 0.273 121 S C 1.444 176.001 174.600 -0.072 0.000 1.339 121 S CA 0.144 58.294 58.200 -0.085 0.000 1.028 121 S CB 0.421 63.577 63.200 -0.072 0.000 0.906 121 S HN 0.482 nan 8.310 nan 0.000 0.528 122 S N 1.213 116.888 115.700 -0.041 0.000 2.399 122 S HA -0.178 4.291 4.470 -0.001 0.000 0.231 122 S C 1.388 175.970 174.600 -0.030 0.000 1.022 122 S CA 1.189 59.375 58.200 -0.024 0.000 0.983 122 S CB -0.762 62.434 63.200 -0.008 0.000 0.803 122 S HN 0.804 nan 8.310 nan 0.000 0.480 123 E N 1.531 121.710 120.200 -0.035 0.000 2.038 123 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 123 E C 2.306 178.880 176.600 -0.044 0.000 1.000 123 E CA 1.591 57.971 56.400 -0.035 0.000 0.803 123 E CB -0.351 29.327 29.700 -0.036 0.000 0.750 123 E HN 0.736 nan 8.360 nan 0.000 0.448 124 Q N 0.159 119.922 119.800 -0.062 0.000 2.124 124 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 124 Q C 2.142 178.099 176.000 -0.072 0.000 0.977 124 Q CA 1.023 56.782 55.803 -0.075 0.000 0.850 124 Q CB -0.059 28.616 28.738 -0.105 0.000 0.901 124 Q HN 0.298 nan 8.270 nan 0.000 0.429 125 L N -0.075 121.104 121.223 -0.073 0.000 2.083 125 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 125 L C 2.420 179.278 176.870 -0.020 0.000 1.083 125 L CA 1.482 56.292 54.840 -0.049 0.000 0.752 125 L CB -0.508 41.536 42.059 -0.025 0.000 0.899 125 L HN 0.257 nan 8.230 nan 0.000 0.433 126 T N -1.199 113.343 114.554 -0.019 0.000 2.833 126 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 126 T C 1.994 176.686 174.700 -0.013 0.000 1.054 126 T CA 1.584 63.677 62.100 -0.010 0.000 1.135 126 T CB -0.079 68.782 68.868 -0.011 0.000 0.869 126 T HN 0.280 nan 8.240 nan 0.000 0.466 127 S N -0.157 115.530 115.700 -0.023 0.000 2.522 127 S HA 0.270 4.739 4.470 -0.001 0.000 0.227 127 S C 1.861 176.448 174.600 -0.022 0.000 0.986 127 S CA 0.699 58.885 58.200 -0.023 0.000 0.929 127 S CB -0.040 63.142 63.200 -0.030 0.000 0.769 127 S HN 0.756 nan 8.310 nan 0.000 0.529 128 G N 0.531 109.318 108.800 -0.022 0.000 2.179 128 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.220 128 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.220 128 G C 0.186 175.070 174.900 -0.027 0.000 0.990 128 G CA -0.348 44.742 45.100 -0.015 0.000 0.646 128 G HN 0.827 nan 8.290 nan 0.000 0.517 129 G N -0.792 107.977 108.800 -0.052 0.000 2.509 129 G HA2 0.869 4.828 3.960 -0.001 0.000 0.328 129 G HA3 0.869 4.828 3.960 -0.001 0.000 0.328 129 G C -0.331 174.487 174.900 -0.136 0.000 1.194 129 G CA -0.130 44.923 45.100 -0.078 0.000 0.967 129 G HN 1.663 nan 8.290 nan 0.000 0.488 130 A N 0.332 123.039 122.820 -0.188 0.000 2.611 130 A HA 0.660 4.979 4.320 -0.001 0.000 0.282 130 A C -0.406 176.971 177.584 -0.344 0.000 1.114 130 A CA -0.419 51.404 52.037 -0.356 0.000 0.800 130 A CB 0.957 19.653 19.000 -0.507 0.000 1.325 130 A HN 0.686 nan 8.150 nan 0.000 0.411 131 S N 1.024 116.541 115.700 -0.306 0.000 2.449 131 S HA 0.565 5.035 4.470 -0.001 0.000 0.310 131 S C -0.081 174.361 174.600 -0.264 0.000 1.096 131 S CA -0.493 57.547 58.200 -0.268 0.000 1.095 131 S CB 1.472 64.555 63.200 -0.194 0.000 1.007 131 S HN 0.618 nan 8.310 nan 0.000 0.474 132 V N 4.167 123.915 119.914 -0.277 0.000 2.407 132 V HA 0.449 4.568 4.120 -0.001 0.000 0.278 132 V C -0.096 175.994 176.094 -0.007 0.000 1.037 132 V CA -0.565 61.673 62.300 -0.103 0.000 0.900 132 V CB 1.338 33.137 31.823 -0.039 0.000 0.983 132 V HN 0.649 nan 8.190 nan 0.000 0.459 133 V N 3.703 123.703 119.914 0.143 0.000 2.581 133 V HA 0.474 4.593 4.120 -0.001 0.000 0.303 133 V C -0.299 175.915 176.094 0.201 0.000 1.041 133 V CA -0.407 61.950 62.300 0.094 0.000 0.907 133 V CB 1.941 33.643 31.823 -0.202 0.000 0.994 133 V HN 0.976 nan 8.190 nan 0.000 0.442 134 c N 4.979 123.638 118.600 0.098 0.000 2.397 134 c HA 0.638 5.208 4.570 -0.001 0.000 0.325 134 c C -0.572 173.457 174.090 -0.102 0.000 1.201 134 c CA -0.840 55.482 56.329 -0.011 0.000 1.377 134 c CB 0.428 42.861 42.510 -0.129 0.000 2.038 134 c HN 0.679 nan 8.230 nan 0.000 0.457 135 F N 4.121 124.193 119.950 0.203 0.000 2.408 135 F HA 0.630 5.155 4.527 -0.002 0.000 0.344 135 F C 0.043 175.912 175.800 0.116 0.000 1.112 135 F CA -0.924 57.170 58.000 0.157 0.000 1.096 135 F CB 0.974 40.086 39.000 0.188 0.000 1.129 135 F HN 0.215 nan 8.300 nan 0.000 0.486 136 L N 4.249 125.671 121.223 0.331 0.000 2.384 136 L HA 0.360 4.700 4.340 -0.001 0.000 0.261 136 L C -0.551 176.563 176.870 0.408 0.000 1.024 136 L CA -0.222 54.778 54.840 0.266 0.000 0.899 136 L CB 0.530 42.676 42.059 0.146 0.000 1.243 136 L HN 0.529 nan 8.230 nan 0.000 0.449 137 N N 1.708 120.587 118.700 0.299 0.000 2.430 137 N HA 0.405 5.145 4.740 -0.001 0.000 0.298 137 N C -0.434 175.171 175.510 0.159 0.000 1.130 137 N CA -0.963 52.205 53.050 0.196 0.000 0.894 137 N CB 0.831 39.374 38.487 0.093 0.000 1.209 137 N HN 0.440 nan 8.380 nan 0.000 0.503 138 N N 0.228 118.936 118.700 0.013 0.000 2.714 138 N HA -0.203 4.536 4.740 -0.001 0.000 0.253 138 N C -1.423 174.121 175.510 0.057 0.000 1.024 138 N CA 0.628 53.663 53.050 -0.025 0.000 0.726 138 N CB -1.412 37.078 38.487 0.005 0.000 0.908 138 N HN 0.389 nan 8.380 nan 0.000 0.542 139 F N -1.932 118.061 119.950 0.072 0.000 2.497 139 F HA 0.839 5.365 4.527 -0.002 0.000 0.331 139 F C -0.108 175.836 175.800 0.240 0.000 1.060 139 F CA -1.471 56.535 58.000 0.009 0.000 0.989 139 F CB 1.150 39.944 39.000 -0.343 0.000 1.245 139 F HN 0.029 nan 8.300 nan 0.000 0.486 140 Y N 1.994 122.544 120.300 0.416 0.000 2.480 140 Y HA 0.461 5.010 4.550 -0.001 0.000 0.329 140 Y C -2.930 173.295 175.900 0.541 0.000 1.127 140 Y CA -2.263 56.103 58.100 0.443 0.000 1.037 140 Y CB 2.328 40.946 38.460 0.264 0.000 1.320 140 Y HN 0.522 nan 8.280 nan 0.000 0.446 141 P HA 0.110 nan 4.420 nan 0.000 0.286 141 P C -0.322 176.903 177.300 -0.124 0.000 1.293 141 P CA -0.060 62.519 63.100 -0.869 0.000 0.770 141 P CB 1.004 32.266 31.700 -0.730 0.000 1.206 142 K N -0.901 119.198 120.400 -0.501 0.000 2.283 142 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 142 K C -0.266 176.335 176.600 0.001 0.000 1.048 142 K CA 0.953 56.927 56.287 -0.522 0.000 0.948 142 K CB -0.714 30.976 32.500 -1.350 0.000 0.742 142 K HN 0.217 nan 8.250 nan 0.000 0.458 143 D N 1.208 121.577 120.400 -0.051 0.000 2.390 143 D HA 0.325 4.964 4.640 -0.001 0.000 0.249 143 D C -0.692 175.637 176.300 0.048 0.000 1.144 143 D CA 0.304 54.288 54.000 -0.027 0.000 0.880 143 D CB 1.020 41.767 40.800 -0.088 0.000 1.182 143 D HN 0.249 nan 8.370 nan 0.000 0.451 144 I N 1.565 122.151 120.570 0.027 0.000 2.908 144 I HA 0.311 4.480 4.170 -0.001 0.000 0.300 144 I C -1.635 174.497 176.117 0.025 0.000 1.385 144 I CA -0.749 60.523 61.300 -0.047 0.000 1.004 144 I CB 1.792 39.548 38.000 -0.405 0.000 1.309 144 I HN 0.279 nan 8.210 nan 0.000 0.449 145 N N 4.426 123.120 118.700 -0.011 0.000 2.295 145 N HA 0.652 5.391 4.740 -0.001 0.000 0.293 145 N C -1.634 173.866 175.510 -0.017 0.000 1.040 145 N CA -0.509 52.557 53.050 0.026 0.000 0.840 145 N CB 2.674 41.172 38.487 0.019 0.000 1.468 145 N HN 0.151 nan 8.380 nan 0.000 0.478 146 V N 1.203 121.118 119.914 0.002 0.000 2.667 146 V HA 0.551 4.670 4.120 -0.001 0.000 0.308 146 V C -0.260 175.796 176.094 -0.063 0.000 1.048 146 V CA -0.702 61.548 62.300 -0.084 0.000 0.928 146 V CB 1.775 33.526 31.823 -0.119 0.000 1.004 146 V HN 0.612 nan 8.190 nan 0.000 0.444 147 K N 2.528 122.839 120.400 -0.148 0.000 2.471 147 K HA 0.463 4.783 4.320 -0.001 0.000 0.252 147 K C -1.978 174.542 176.600 -0.133 0.000 0.938 147 K CA -0.491 55.759 56.287 -0.061 0.000 0.796 147 K CB 1.477 33.957 32.500 -0.033 0.000 1.161 147 K HN 0.615 nan 8.250 nan 0.000 0.425 148 W N 3.501 124.804 121.300 0.004 0.000 2.417 148 W HA 0.441 5.100 4.660 -0.001 0.000 0.317 148 W C -0.264 176.244 176.519 -0.018 0.000 1.121 148 W CA -0.468 56.881 57.345 0.006 0.000 1.208 148 W CB 1.550 31.024 29.460 0.024 0.000 1.253 148 W HN 0.278 nan 8.180 nan 0.000 0.533 149 K N 3.897 124.429 120.400 0.221 0.000 2.397 149 K HA 0.560 4.880 4.320 -0.001 0.000 0.253 149 K C -1.028 175.569 176.600 -0.004 0.000 0.932 149 K CA -0.811 55.516 56.287 0.066 0.000 0.795 149 K CB 2.075 34.570 32.500 -0.010 0.000 1.159 149 K HN 0.342 nan 8.250 nan 0.000 0.424 150 I N 2.897 123.393 120.570 -0.123 0.000 2.355 150 I HA 0.108 4.278 4.170 -0.001 0.000 0.288 150 I C -0.558 175.358 176.117 -0.335 0.000 0.999 150 I CA -0.437 60.651 61.300 -0.354 0.000 1.163 150 I CB 1.421 39.156 38.000 -0.441 0.000 1.316 150 I HN 0.666 nan 8.210 nan 0.000 0.454 151 D N 5.573 125.768 120.400 -0.342 0.000 2.689 151 D HA -0.193 4.447 4.640 -0.001 0.000 0.237 151 D C 1.193 177.409 176.300 -0.140 0.000 1.148 151 D CA 1.670 55.544 54.000 -0.210 0.000 0.656 151 D CB -0.852 39.861 40.800 -0.145 0.000 1.050 151 D HN 1.126 nan 8.370 nan 0.000 0.426 152 G N -1.466 107.256 108.800 -0.129 0.000 2.212 152 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.266 152 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.266 152 G C 0.461 175.320 174.900 -0.067 0.000 0.978 152 G CA 0.616 45.666 45.100 -0.084 0.000 0.632 152 G HN 0.603 nan 8.290 nan 0.000 0.537 153 S N 0.407 116.058 115.700 -0.082 0.000 2.480 153 S HA 0.495 4.964 4.470 -0.001 0.000 0.286 153 S C 0.157 174.735 174.600 -0.037 0.000 1.180 153 S CA -0.313 57.852 58.200 -0.059 0.000 1.075 153 S CB 1.847 65.005 63.200 -0.070 0.000 0.996 153 S HN 0.575 nan 8.310 nan 0.000 0.487 154 E N 1.923 122.119 120.200 -0.008 0.000 2.414 154 E HA 0.092 4.441 4.350 -0.001 0.000 0.263 154 E C -0.123 176.497 176.600 0.033 0.000 1.000 154 E CA -0.263 56.153 56.400 0.028 0.000 0.914 154 E CB 0.490 30.208 29.700 0.029 0.000 0.948 154 E HN 0.329 nan 8.360 nan 0.000 0.444 155 R N 3.072 123.618 120.500 0.078 0.000 2.437 155 R HA 0.176 4.515 4.340 -0.001 0.000 0.310 155 R C -0.467 175.883 176.300 0.083 0.000 0.955 155 R CA -0.171 55.963 56.100 0.057 0.000 0.851 155 R CB 1.173 31.498 30.300 0.041 0.000 1.161 155 R HN 0.668 nan 8.270 nan 0.000 0.446 156 Q N 1.662 121.492 119.800 0.051 0.000 2.387 156 Q HA 0.324 4.663 4.340 -0.001 0.000 0.208 156 Q C -0.182 175.834 176.000 0.027 0.000 0.935 156 Q CA 0.240 56.077 55.803 0.058 0.000 0.891 156 Q CB 0.117 28.887 28.738 0.053 0.000 1.007 156 Q HN 0.523 nan 8.270 nan 0.000 0.548 157 N N 0.967 119.673 118.700 0.011 0.000 2.356 157 N HA 0.203 4.943 4.740 -0.001 0.000 0.252 157 N C 0.792 176.280 175.510 -0.037 0.000 1.241 157 N CA 1.513 54.561 53.050 -0.004 0.000 0.861 157 N CB 0.579 39.066 38.487 -0.000 0.000 1.075 157 N HN 0.527 nan 8.380 nan 0.000 0.461 158 G N -0.290 108.484 108.800 -0.043 0.000 2.159 158 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.256 158 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.256 158 G C -0.108 174.716 174.900 -0.128 0.000 0.977 158 G CA 0.227 45.278 45.100 -0.082 0.000 0.652 158 G HN 0.489 nan 8.290 nan 0.000 0.531 159 V N 0.909 120.768 119.914 -0.093 0.000 2.546 159 V HA 0.673 4.793 4.120 -0.001 0.000 0.284 159 V C 0.522 176.595 176.094 -0.036 0.000 1.050 159 V CA -0.274 61.971 62.300 -0.092 0.000 0.981 159 V CB 1.805 33.637 31.823 0.014 0.000 0.990 159 V HN 0.458 nan 8.190 nan 0.000 0.474 160 L N 5.444 126.638 121.223 -0.047 0.000 2.406 160 L HA 0.604 4.943 4.340 -0.001 0.000 0.270 160 L C -0.667 176.159 176.870 -0.074 0.000 0.982 160 L CA -0.267 54.547 54.840 -0.043 0.000 0.843 160 L CB 1.258 43.285 42.059 -0.053 0.000 1.225 160 L HN 0.581 nan 8.230 nan 0.000 0.412 161 N N 2.492 121.109 118.700 -0.139 0.000 2.417 161 N HA 0.544 5.283 4.740 -0.001 0.000 0.300 161 N C -1.260 173.848 175.510 -0.670 0.000 1.102 161 N CA -0.398 52.408 53.050 -0.407 0.000 0.886 161 N CB 2.171 40.370 38.487 -0.481 0.000 1.203 161 N HN 0.479 nan 8.380 nan 0.000 0.496 162 S N 0.795 116.002 115.700 -0.820 0.000 2.536 162 S HA 0.665 5.134 4.470 -0.001 0.000 0.271 162 S C -1.876 172.404 174.600 -0.533 0.000 1.134 162 S CA -0.738 57.137 58.200 -0.542 0.000 0.897 162 S CB 0.757 63.877 63.200 -0.134 0.000 1.094 162 S HN 0.424 nan 8.310 nan 0.000 0.473 163 W N 2.930 124.316 121.300 0.144 0.000 2.785 163 W HA 0.356 5.013 4.660 -0.005 0.000 0.333 163 W C 0.178 176.778 176.519 0.135 0.000 1.062 163 W CA -0.878 56.568 57.345 0.167 0.000 1.233 163 W CB 1.519 31.087 29.460 0.181 0.000 1.413 163 W HN 0.756 nan 8.180 nan 0.000 0.489 164 T N -1.156 113.590 114.554 0.319 0.000 2.849 164 T HA 0.205 4.554 4.350 -0.001 0.000 0.284 164 T C 0.076 174.903 174.700 0.212 0.000 1.004 164 T CA -0.575 61.638 62.100 0.189 0.000 1.021 164 T CB 1.562 70.474 68.868 0.073 0.000 1.013 164 T HN 0.156 nan 8.240 nan 0.000 0.527 165 D N 0.328 120.800 120.400 0.119 0.000 2.398 165 D HA 0.119 4.758 4.640 -0.001 0.000 0.247 165 D C 0.388 176.627 176.300 -0.102 0.000 1.227 165 D CA -0.374 53.685 54.000 0.099 0.000 0.980 165 D CB 0.428 41.268 40.800 0.066 0.000 1.106 165 D HN 0.675 nan 8.370 nan 0.000 0.493 166 Q N 0.732 120.377 119.800 -0.257 0.000 2.263 166 Q HA -0.066 4.273 4.340 -0.001 0.000 0.289 166 Q C -0.680 175.099 176.000 -0.369 0.000 1.061 166 Q CA 0.138 55.535 55.803 -0.676 0.000 0.927 166 Q CB 0.345 28.767 28.738 -0.525 0.000 1.154 166 Q HN 0.262 nan 8.270 nan 0.000 0.378 167 D N 1.582 121.752 120.400 -0.384 0.000 2.450 167 D HA -0.062 4.577 4.640 -0.001 0.000 0.247 167 D C 1.014 177.202 176.300 -0.187 0.000 1.162 167 D CA 0.701 54.563 54.000 -0.230 0.000 0.879 167 D CB 0.850 41.525 40.800 -0.208 0.000 1.163 167 D HN 0.617 nan 8.370 nan 0.000 0.472 168 S N 3.970 119.591 115.700 -0.133 0.000 2.383 168 S HA -0.220 4.250 4.470 -0.001 0.000 0.229 168 S C 1.525 176.062 174.600 -0.105 0.000 1.030 168 S CA 0.715 58.850 58.200 -0.107 0.000 1.002 168 S CB -0.120 63.036 63.200 -0.073 0.000 0.829 168 S HN 0.449 nan 8.310 nan 0.000 0.467 169 K N 1.685 122.025 120.400 -0.100 0.000 2.099 169 K HA 0.046 4.365 4.320 -0.001 0.000 0.203 169 K C 1.388 177.928 176.600 -0.101 0.000 1.047 169 K CA 1.479 57.714 56.287 -0.088 0.000 0.963 169 K CB -0.503 31.955 32.500 -0.071 0.000 0.759 169 K HN 0.712 nan 8.250 nan 0.000 0.451 170 D N -0.917 119.414 120.400 -0.116 0.000 2.433 170 D HA 0.081 4.720 4.640 -0.001 0.000 0.211 170 D C -0.200 176.005 176.300 -0.158 0.000 1.114 170 D CA -0.068 53.861 54.000 -0.118 0.000 0.837 170 D CB 0.442 41.188 40.800 -0.090 0.000 0.984 170 D HN -0.115 nan 8.370 nan 0.000 0.505 171 S N -0.701 114.880 115.700 -0.197 0.000 3.476 171 S HA -0.178 4.291 4.470 -0.001 0.000 0.309 171 S C 0.604 175.063 174.600 -0.235 0.000 1.222 171 S CA 1.097 59.148 58.200 -0.248 0.000 0.922 171 S CB -2.429 60.618 63.200 -0.255 0.000 1.023 171 S HN 0.860 nan 8.310 nan 0.000 0.591 172 T N -1.543 112.879 114.554 -0.220 0.000 2.884 172 T HA 0.765 5.115 4.350 -0.001 0.000 0.277 172 T C -0.279 174.163 174.700 -0.431 0.000 0.976 172 T CA -0.579 61.445 62.100 -0.127 0.000 0.956 172 T CB 0.949 69.775 68.868 -0.069 0.000 1.113 172 T HN 0.159 nan 8.240 nan 0.000 0.554 173 Y N -0.997 119.081 120.300 -0.370 0.000 2.562 173 Y HA 0.690 5.239 4.550 -0.002 0.000 0.343 173 Y C 0.400 175.742 175.900 -0.930 0.000 1.025 173 Y CA -0.816 56.943 58.100 -0.569 0.000 1.082 173 Y CB 2.693 40.799 38.460 -0.590 0.000 1.264 173 Y HN 0.805 nan 8.280 nan 0.000 0.478 174 S N 2.027 117.547 115.700 -0.300 0.000 2.588 174 S HA 0.724 5.193 4.470 -0.001 0.000 0.275 174 S C -1.469 173.296 174.600 0.275 0.000 1.130 174 S CA -0.902 57.270 58.200 -0.047 0.000 0.855 174 S CB 2.144 65.342 63.200 -0.004 0.000 1.116 174 S HN 0.639 nan 8.310 nan 0.000 0.472 175 M N 1.821 121.655 119.600 0.390 0.000 2.470 175 M HA 0.579 5.058 4.480 -0.001 0.000 0.285 175 M C -1.687 174.730 176.300 0.194 0.000 1.213 175 M CA -0.310 55.134 55.300 0.239 0.000 0.901 175 M CB 2.120 34.898 32.600 0.298 0.000 1.718 175 M HN 0.626 nan 8.290 nan 0.000 0.469 176 S N 1.894 117.627 115.700 0.055 0.000 2.502 176 S HA 0.670 5.139 4.470 -0.001 0.000 0.304 176 S C -1.408 173.171 174.600 -0.036 0.000 1.097 176 S CA -0.410 57.864 58.200 0.124 0.000 1.045 176 S CB 1.623 64.950 63.200 0.212 0.000 1.019 176 S HN 0.686 nan 8.310 nan 0.000 0.481 177 S N 3.430 119.150 115.700 0.034 0.000 2.659 177 S HA 0.624 5.093 4.470 -0.001 0.000 0.312 177 S C -0.986 173.779 174.600 0.276 0.000 1.114 177 S CA -0.409 57.887 58.200 0.160 0.000 1.063 177 S CB 0.945 64.310 63.200 0.273 0.000 0.996 177 S HN 0.736 nan 8.310 nan 0.000 0.478 178 T N 5.218 119.820 114.554 0.081 0.000 2.770 178 T HA 0.444 4.793 4.350 -0.001 0.000 0.283 178 T C -0.842 173.675 174.700 -0.304 0.000 0.988 178 T CA -0.414 61.640 62.100 -0.078 0.000 0.957 178 T CB 1.039 69.844 68.868 -0.105 0.000 0.930 178 T HN 0.527 nan 8.240 nan 0.000 0.443 179 L N 4.274 125.090 121.223 -0.678 0.000 2.262 179 L HA 0.548 4.887 4.340 -0.001 0.000 0.288 179 L C -0.251 176.337 176.870 -0.470 0.000 1.035 179 L CA 0.160 54.505 54.840 -0.823 0.000 0.820 179 L CB 0.723 41.842 42.059 -1.567 0.000 1.204 179 L HN 0.548 nan 8.230 nan 0.000 0.424 180 T N 6.599 120.975 114.554 -0.297 0.000 2.794 180 T HA 0.732 5.081 4.350 -0.001 0.000 0.280 180 T C -0.308 174.305 174.700 -0.145 0.000 0.987 180 T CA -0.257 61.718 62.100 -0.207 0.000 0.993 180 T CB 0.918 69.697 68.868 -0.149 0.000 0.939 180 T HN 0.486 nan 8.240 nan 0.000 0.449 181 L N 1.501 122.652 121.223 -0.120 0.000 2.277 181 L HA 0.698 5.038 4.340 -0.001 0.000 0.254 181 L C 0.695 177.549 176.870 -0.027 0.000 1.044 181 L CA -1.402 53.418 54.840 -0.034 0.000 0.842 181 L CB 1.587 43.675 42.059 0.047 0.000 1.422 181 L HN 0.607 nan 8.230 nan 0.000 0.422 182 T N -3.426 111.141 114.554 0.022 0.000 2.882 182 T HA 0.200 4.550 4.350 -0.001 0.000 0.287 182 T C 0.758 175.494 174.700 0.059 0.000 1.014 182 T CA -0.570 61.542 62.100 0.021 0.000 1.049 182 T CB 1.396 70.282 68.868 0.031 0.000 1.001 182 T HN 0.730 nan 8.240 nan 0.000 0.525 183 K N 0.401 120.827 120.400 0.045 0.000 2.103 183 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 183 K C 1.350 178.034 176.600 0.140 0.000 1.048 183 K CA 1.669 58.016 56.287 0.101 0.000 0.930 183 K CB -0.235 32.303 32.500 0.062 0.000 0.716 183 K HN 0.611 nan 8.250 nan 0.000 0.444 184 D N 0.622 121.072 120.400 0.083 0.000 2.097 184 D HA -0.195 4.445 4.640 -0.001 0.000 0.195 184 D C 1.772 178.111 176.300 0.065 0.000 0.989 184 D CA 1.203 55.239 54.000 0.059 0.000 0.827 184 D CB -0.080 40.740 40.800 0.033 0.000 0.966 184 D HN 0.431 nan 8.370 nan 0.000 0.456 185 E N -0.672 119.586 120.200 0.097 0.000 2.106 185 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 185 E C 2.079 178.806 176.600 0.212 0.000 0.984 185 E CA 0.390 56.863 56.400 0.122 0.000 0.806 185 E CB -0.140 29.663 29.700 0.172 0.000 0.750 185 E HN 0.235 nan 8.360 nan 0.000 0.458 186 Y N 1.958 122.327 120.300 0.114 0.000 2.151 186 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 186 Y C 1.551 177.556 175.900 0.176 0.000 1.166 186 Y CA 2.132 60.326 58.100 0.157 0.000 1.163 186 Y CB -0.084 38.386 38.460 0.016 0.000 0.974 186 Y HN 0.092 nan 8.280 nan 0.000 0.511 187 E N -0.501 119.714 120.200 0.024 0.000 2.482 187 E HA -0.074 4.275 4.350 -0.001 0.000 0.196 187 E C 1.821 178.342 176.600 -0.131 0.000 1.047 187 E CA 0.133 56.477 56.400 -0.094 0.000 0.869 187 E CB -0.024 29.670 29.700 -0.010 0.000 0.836 187 E HN 0.488 nan 8.360 nan 0.000 0.520 188 R N 0.272 120.655 120.500 -0.195 0.000 2.310 188 R HA 0.080 4.419 4.340 -0.001 0.000 0.202 188 R C 0.295 176.222 176.300 -0.622 0.000 0.933 188 R CA 0.418 56.282 56.100 -0.393 0.000 1.054 188 R CB 0.311 30.318 30.300 -0.488 0.000 0.985 188 R HN 0.178 nan 8.270 nan 0.000 0.489 189 H N -1.302 117.742 119.070 -0.043 0.000 2.834 189 H HA 0.278 4.833 4.556 -0.001 0.000 0.369 189 H C 0.111 175.334 175.328 -0.176 0.000 1.174 189 H CA -0.802 55.168 56.048 -0.129 0.000 1.165 189 H CB 1.743 31.389 29.762 -0.193 0.000 1.820 189 H HN -0.144 nan 8.280 nan 0.000 0.558 190 N N 0.094 118.722 118.700 -0.120 0.000 2.607 190 N HA -0.044 4.696 4.740 -0.001 0.000 0.207 190 N C 0.245 175.614 175.510 -0.235 0.000 1.040 190 N CA 0.470 53.444 53.050 -0.127 0.000 0.947 190 N CB 0.134 38.569 38.487 -0.087 0.000 1.293 190 N HN 0.504 nan 8.380 nan 0.000 0.446 191 S N 0.036 115.504 115.700 -0.386 0.000 2.489 191 S HA 0.552 5.021 4.470 -0.001 0.000 0.291 191 S C -1.115 173.020 174.600 -0.774 0.000 1.151 191 S CA -0.652 57.286 58.200 -0.436 0.000 1.082 191 S CB 0.762 63.809 63.200 -0.255 0.000 1.019 191 S HN 0.145 nan 8.310 nan 0.000 0.492 192 Y N 0.847 120.856 120.300 -0.486 0.000 2.331 192 Y HA 0.551 5.100 4.550 -0.001 0.000 0.334 192 Y C 0.362 176.143 175.900 -0.197 0.000 0.960 192 Y CA -0.560 57.338 58.100 -0.336 0.000 1.130 192 Y CB 2.477 40.656 38.460 -0.468 0.000 1.164 192 Y HN 0.724 nan 8.280 nan 0.000 0.458 193 T N 2.758 117.382 114.554 0.117 0.000 2.893 193 T HA 0.503 4.853 4.350 -0.001 0.000 0.293 193 T C -1.086 173.554 174.700 -0.101 0.000 1.027 193 T CA -0.724 61.385 62.100 0.015 0.000 0.988 193 T CB 0.781 69.618 68.868 -0.053 0.000 1.043 193 T HN 0.759 nan 8.240 nan 0.000 0.461 194 c N 2.065 120.447 118.600 -0.364 0.000 2.369 194 c HA 0.796 5.365 4.570 -0.001 0.000 0.322 194 c C -0.470 173.372 174.090 -0.413 0.000 1.258 194 c CA -0.843 55.022 56.329 -0.774 0.000 1.487 194 c CB 0.328 41.989 42.510 -1.415 0.000 2.165 194 c HN 0.913 nan 8.230 nan 0.000 0.483 195 E N 2.253 122.245 120.200 -0.346 0.000 2.176 195 E HA 0.605 4.954 4.350 -0.001 0.000 0.267 195 E C -0.514 175.976 176.600 -0.184 0.000 0.893 195 E CA -0.338 55.941 56.400 -0.202 0.000 0.761 195 E CB 2.140 31.759 29.700 -0.134 0.000 1.133 195 E HN 0.954 nan 8.360 nan 0.000 0.409 196 A N 2.810 125.543 122.820 -0.145 0.000 2.271 196 A HA 0.482 4.802 4.320 -0.001 0.000 0.317 196 A C -0.332 177.202 177.584 -0.084 0.000 1.245 196 A CA -0.541 51.419 52.037 -0.128 0.000 0.857 196 A CB 0.890 19.807 19.000 -0.139 0.000 1.175 196 A HN 0.474 nan 8.150 nan 0.000 0.512 197 T N 2.597 117.110 114.554 -0.069 0.000 2.772 197 T HA 0.512 4.861 4.350 -0.001 0.000 0.288 197 T C -0.758 173.937 174.700 -0.009 0.000 0.994 197 T CA 0.061 62.140 62.100 -0.035 0.000 0.951 197 T CB 0.346 69.193 68.868 -0.035 0.000 0.933 197 T HN 0.769 nan 8.240 nan 0.000 0.447 198 H N 1.611 120.610 119.070 -0.119 0.000 2.747 198 H HA 0.422 4.977 4.556 -0.001 0.000 0.371 198 H C 1.043 176.329 175.328 -0.071 0.000 1.161 198 H CA -1.090 54.878 56.048 -0.133 0.000 1.167 198 H CB 1.488 31.149 29.762 -0.169 0.000 1.732 198 H HN 0.447 nan 8.280 nan 0.000 0.544 199 K N 0.471 120.507 120.400 -0.607 0.000 2.360 199 K HA -0.141 4.178 4.320 -0.001 0.000 0.201 199 K C 1.081 177.545 176.600 -0.228 0.000 1.046 199 K CA 2.134 58.194 56.287 -0.378 0.000 0.940 199 K CB -0.496 31.774 32.500 -0.384 0.000 0.748 199 K HN 0.614 nan 8.250 nan 0.000 0.465 200 T N -2.932 111.517 114.554 -0.174 0.000 3.051 200 T HA -0.024 4.325 4.350 -0.001 0.000 0.269 200 T C 0.681 175.401 174.700 0.035 0.000 1.127 200 T CA 0.450 62.575 62.100 0.042 0.000 1.107 200 T CB -0.160 68.854 68.868 0.244 0.000 0.898 200 T HN 0.241 nan 8.240 nan 0.000 0.517 201 S N -0.211 115.495 115.700 0.011 0.000 2.558 201 S HA 0.412 4.882 4.470 -0.001 0.000 0.277 201 S C 0.771 175.365 174.600 -0.009 0.000 1.143 201 S CA -0.095 58.110 58.200 0.008 0.000 0.865 201 S CB 1.325 64.540 63.200 0.024 0.000 1.102 201 S HN 0.343 nan 8.310 nan 0.000 0.454 202 T N 0.394 114.941 114.554 -0.012 0.000 3.088 202 T HA 0.189 4.538 4.350 -0.001 0.000 0.259 202 T C 0.600 175.292 174.700 -0.014 0.000 1.122 202 T CA 0.308 62.398 62.100 -0.017 0.000 1.095 202 T CB -0.223 68.636 68.868 -0.016 0.000 0.930 202 T HN 0.384 nan 8.240 nan 0.000 0.508 203 S N 3.759 119.454 115.700 -0.008 0.000 2.474 203 S HA 0.439 4.908 4.470 -0.001 0.000 0.276 203 S C -2.440 172.153 174.600 -0.013 0.000 1.227 203 S CA -1.026 57.168 58.200 -0.010 0.000 1.050 203 S CB 0.873 64.070 63.200 -0.005 0.000 0.939 203 S HN 0.317 nan 8.310 nan 0.000 0.490 204 P HA 0.276 nan 4.420 nan 0.000 0.274 204 P C -0.671 176.609 177.300 -0.034 0.000 1.231 204 P CA -0.428 62.652 63.100 -0.033 0.000 0.790 204 P CB 0.406 32.079 31.700 -0.044 0.000 0.951 205 I N 2.127 122.672 120.570 -0.042 0.000 2.301 205 I HA 0.204 4.373 4.170 -0.001 0.000 0.292 205 I C 0.310 176.388 176.117 -0.064 0.000 1.046 205 I CA -0.603 60.673 61.300 -0.041 0.000 1.282 205 I CB 0.809 38.789 38.000 -0.035 0.000 1.409 205 I HN 0.077 nan 8.210 nan 0.000 0.484 206 V N 7.261 127.141 119.914 -0.056 0.000 2.417 206 V HA 0.543 4.663 4.120 -0.001 0.000 0.291 206 V C -0.596 175.464 176.094 -0.058 0.000 1.024 206 V CA -0.380 61.876 62.300 -0.073 0.000 0.861 206 V CB 1.506 33.290 31.823 -0.066 0.000 0.985 206 V HN 0.545 nan 8.190 nan 0.000 0.436 207 K N 4.669 125.024 120.400 -0.075 0.000 2.270 207 K HA 0.755 5.074 4.320 -0.001 0.000 0.255 207 K C -0.590 176.006 176.600 -0.008 0.000 0.936 207 K CA -0.246 56.017 56.287 -0.039 0.000 0.809 207 K CB 2.040 34.508 32.500 -0.052 0.000 1.131 207 K HN 1.085 nan 8.250 nan 0.000 0.427 208 S N 1.007 116.737 115.700 0.050 0.000 2.615 208 S HA 0.820 5.289 4.470 -0.001 0.000 0.269 208 S C -1.044 173.674 174.600 0.196 0.000 1.161 208 S CA -0.982 57.263 58.200 0.075 0.000 0.817 208 S CB 1.249 64.436 63.200 -0.022 0.000 1.131 208 S HN 0.512 nan 8.310 nan 0.000 0.467 209 F N -0.939 119.074 119.950 0.107 0.000 2.654 209 F HA 0.750 5.276 4.527 -0.002 0.000 0.308 209 F C -1.488 174.399 175.800 0.145 0.000 1.108 209 F CA -1.021 57.043 58.000 0.108 0.000 0.957 209 F CB 0.947 40.016 39.000 0.115 0.000 1.309 209 F HN 0.496 nan 8.300 nan 0.000 0.446 210 N N 2.116 120.954 118.700 0.230 0.000 2.421 210 N HA 0.308 5.047 4.740 -0.001 0.000 0.285 210 N C 0.713 176.421 175.510 0.330 0.000 1.027 210 N CA -0.642 52.487 53.050 0.132 0.000 0.918 210 N CB 2.205 40.741 38.487 0.082 0.000 1.152 210 N HN 0.896 nan 8.380 nan 0.000 0.485 211 R N 2.703 123.366 120.500 0.273 0.000 2.081 211 R HA -0.002 4.337 4.340 -0.001 0.000 0.235 211 R C 0.660 177.061 176.300 0.170 0.000 1.131 211 R CA 1.533 57.814 56.100 0.301 0.000 0.960 211 R CB 0.079 30.409 30.300 0.050 0.000 0.856 211 R HN 0.573 nan 8.270 nan 0.000 0.436 212 N N -0.181 118.576 118.700 0.095 0.000 2.353 212 N HA -0.010 4.729 4.740 -0.001 0.000 0.185 212 N C -0.642 174.908 175.510 0.066 0.000 1.098 212 N CA -0.101 52.986 53.050 0.061 0.000 0.872 212 N CB 0.470 38.971 38.487 0.023 0.000 0.970 212 N HN 0.204 nan 8.380 nan 0.000 0.467 213 E N 0.997 121.250 120.200 0.089 0.000 2.109 213 E HA 0.269 4.618 4.350 -0.001 0.000 0.278 213 E C -1.070 175.580 176.600 0.083 0.000 0.954 213 E CA -0.182 56.263 56.400 0.075 0.000 0.779 213 E CB 1.937 31.675 29.700 0.065 0.000 1.093 213 E HN 0.113 nan 8.360 nan 0.000 0.401 214 C N 0.000 119.336 119.300 0.060 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568