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 3liz_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPSS MYASLGERVT ITcKASQDIN NYLSWFQQKP GKSPKTLIYR DATA SEQUENCE ADRLVDGVPS RVSGSGSGQD YSLTISSLEY EDLGIYYcLQ YDELPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.010 176.000 0.016 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 2 I N 1.970 122.550 120.570 0.017 0.000 2.396 2 I HA 0.161 4.331 4.170 0.000 0.000 0.289 2 I C -0.067 176.066 176.117 0.027 0.000 1.056 2 I CA -0.554 60.758 61.300 0.020 0.000 1.365 2 I CB 0.712 38.720 38.000 0.014 0.000 1.407 2 I HN 0.251 nan 8.210 nan 0.000 0.509 3 V N 7.796 127.729 119.914 0.032 0.000 2.498 3 V HA 0.258 4.378 4.120 0.000 0.000 0.279 3 V C 0.251 176.371 176.094 0.044 0.000 1.048 3 V CA -0.495 61.830 62.300 0.041 0.000 0.967 3 V CB 1.096 32.944 31.823 0.042 0.000 0.988 3 V HN 0.467 nan 8.190 nan 0.000 0.473 4 L N 4.632 125.885 121.223 0.050 0.000 2.280 4 L HA 0.450 4.790 4.340 0.000 0.000 0.287 4 L C 0.035 176.950 176.870 0.075 0.000 1.023 4 L CA -0.099 54.770 54.840 0.049 0.000 0.819 4 L CB 1.631 43.702 42.059 0.019 0.000 1.212 4 L HN 0.637 nan 8.230 nan 0.000 0.420 5 T N 2.997 117.600 114.554 0.081 0.000 2.770 5 T HA 0.258 4.608 4.350 0.000 0.000 0.297 5 T C -0.232 174.537 174.700 0.114 0.000 0.997 5 T CA -0.288 61.865 62.100 0.090 0.000 0.949 5 T CB 1.362 70.276 68.868 0.077 0.000 0.941 5 T HN 0.477 nan 8.240 nan 0.000 0.457 6 Q N 2.567 122.443 119.800 0.127 0.000 2.245 6 Q HA 0.633 4.973 4.340 0.000 0.000 0.256 6 Q C -0.758 175.324 176.000 0.136 0.000 0.942 6 Q CA -0.599 55.305 55.803 0.168 0.000 0.896 6 Q CB 0.878 29.731 28.738 0.191 0.000 1.272 6 Q HN 0.786 nan 8.270 nan 0.000 0.442 7 S N 3.078 118.864 115.700 0.143 0.000 2.556 7 S HA 0.703 5.174 4.470 0.000 0.000 0.271 7 S C -2.834 171.811 174.600 0.075 0.000 1.135 7 S CA -1.337 56.920 58.200 0.094 0.000 0.858 7 S CB 1.876 65.123 63.200 0.077 0.000 1.114 7 S HN 0.524 nan 8.310 nan 0.000 0.468 8 P HA 0.280 nan 4.420 nan 0.000 0.276 8 P C 0.842 178.161 177.300 0.031 0.000 1.261 8 P CA -0.540 62.582 63.100 0.038 0.000 0.800 8 P CB 0.845 32.562 31.700 0.027 0.000 1.066 9 S N -1.232 114.485 115.700 0.029 0.000 2.461 9 S HA 0.054 4.524 4.470 0.000 0.000 0.228 9 S C 0.852 175.439 174.600 -0.022 0.000 1.005 9 S CA 0.388 58.597 58.200 0.015 0.000 0.942 9 S CB -0.360 62.855 63.200 0.025 0.000 0.776 9 S HN 0.467 nan 8.310 nan 0.000 0.514 10 S N 0.853 116.527 115.700 -0.044 0.000 2.572 10 S HA 0.707 5.177 4.470 0.000 0.000 0.274 10 S C -0.876 173.580 174.600 -0.239 0.000 1.150 10 S CA -0.928 57.181 58.200 -0.152 0.000 0.944 10 S CB 1.401 64.534 63.200 -0.111 0.000 1.071 10 S HN 0.584 nan 8.310 nan 0.000 0.479 11 M N 2.777 122.147 119.600 -0.383 0.000 2.501 11 M HA 0.681 5.161 4.480 0.000 0.000 0.293 11 M C -2.160 173.820 176.300 -0.534 0.000 1.192 11 M CA -0.720 54.361 55.300 -0.365 0.000 0.886 11 M CB 1.648 34.179 32.600 -0.115 0.000 1.710 11 M HN 0.490 nan 8.290 nan 0.000 0.457 12 Y N 1.342 121.675 120.300 0.055 0.000 2.328 12 Y HA 0.876 5.426 4.550 0.000 0.000 0.337 12 Y C 0.024 175.958 175.900 0.056 0.000 0.966 12 Y CA -0.657 57.490 58.100 0.080 0.000 1.136 12 Y CB 1.652 40.166 38.460 0.090 0.000 1.170 12 Y HN 0.975 nan 8.280 nan 0.000 0.470 13 A N 1.430 124.341 122.820 0.152 0.000 2.483 13 A HA 0.905 5.226 4.320 0.000 0.000 0.286 13 A C -0.857 176.768 177.584 0.068 0.000 1.207 13 A CA -0.858 51.226 52.037 0.078 0.000 0.764 13 A CB 1.387 20.393 19.000 0.010 0.000 1.341 13 A HN 0.544 nan 8.150 nan 0.000 0.428 14 S N -0.365 115.344 115.700 0.015 0.000 2.578 14 S HA 0.571 5.041 4.470 0.000 0.000 0.301 14 S C -0.298 174.249 174.600 -0.088 0.000 1.091 14 S CA -0.562 57.629 58.200 -0.015 0.000 1.032 14 S CB 1.074 64.272 63.200 -0.003 0.000 1.064 14 S HN 0.559 nan 8.310 nan 0.000 0.508 15 L N 2.123 123.255 121.223 -0.152 0.000 2.540 15 L HA 0.218 4.558 4.340 0.000 0.000 0.276 15 L C 1.485 178.274 176.870 -0.134 0.000 1.212 15 L CA 0.920 55.623 54.840 -0.227 0.000 0.893 15 L CB -0.222 41.675 42.059 -0.270 0.000 1.138 15 L HN 1.149 nan 8.230 nan 0.000 0.491 16 G N 2.223 110.947 108.800 -0.128 0.000 2.175 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 16 G C 0.239 175.096 174.900 -0.072 0.000 0.982 16 G CA 0.229 45.276 45.100 -0.088 0.000 0.641 16 G HN 0.650 nan 8.290 nan 0.000 0.527 17 E N 0.280 120.436 120.200 -0.074 0.000 2.374 17 E HA 0.512 4.862 4.350 0.000 0.000 0.260 17 E C 0.434 176.992 176.600 -0.070 0.000 1.101 17 E CA -0.800 55.564 56.400 -0.060 0.000 0.907 17 E CB 0.420 30.092 29.700 -0.048 0.000 1.014 17 E HN 0.330 nan 8.360 nan 0.000 0.427 18 R N 3.021 123.482 120.500 -0.065 0.000 2.255 18 R HA 0.302 4.642 4.340 0.000 0.000 0.326 18 R C -0.938 175.310 176.300 -0.086 0.000 0.986 18 R CA -0.599 55.454 56.100 -0.078 0.000 0.847 18 R CB 0.848 31.107 30.300 -0.068 0.000 1.111 18 R HN 0.394 nan 8.270 nan 0.000 0.452 19 V N 0.698 120.541 119.914 -0.117 0.000 2.715 19 V HA 0.689 4.809 4.120 0.000 0.000 0.310 19 V C -0.574 175.418 176.094 -0.170 0.000 1.054 19 V CA -0.548 61.674 62.300 -0.129 0.000 0.928 19 V CB 2.092 33.831 31.823 -0.140 0.000 1.007 19 V HN 0.686 nan 8.190 nan 0.000 0.437 20 T N 5.211 119.675 114.554 -0.151 0.000 2.848 20 T HA 0.716 5.066 4.350 0.000 0.000 0.285 20 T C -0.457 174.143 174.700 -0.166 0.000 0.995 20 T CA -0.126 61.870 62.100 -0.174 0.000 0.970 20 T CB 1.255 70.054 68.868 -0.115 0.000 0.976 20 T HN 0.681 nan 8.240 nan 0.000 0.441 21 I N 3.037 123.461 120.570 -0.243 0.000 2.441 21 I HA 0.505 4.675 4.170 0.000 0.000 0.295 21 I C 0.679 176.756 176.117 -0.065 0.000 0.994 21 I CA -0.740 60.462 61.300 -0.164 0.000 1.144 21 I CB 2.131 39.981 38.000 -0.251 0.000 1.314 21 I HN 0.678 nan 8.210 nan 0.000 0.445 22 T N 1.595 116.225 114.554 0.128 0.000 2.942 22 T HA 0.621 4.971 4.350 0.000 0.000 0.289 22 T C -0.835 174.119 174.700 0.423 0.000 1.044 22 T CA -0.771 61.489 62.100 0.267 0.000 1.023 22 T CB 1.888 70.848 68.868 0.153 0.000 1.123 22 T HN 0.676 nan 8.240 nan 0.000 0.512 23 c N 1.925 120.787 118.600 0.435 0.000 2.551 23 c HA 0.762 5.332 4.570 0.000 0.000 0.332 23 c C -0.867 173.368 174.090 0.242 0.000 1.139 23 c CA -0.670 55.839 56.329 0.299 0.000 1.328 23 c CB 0.545 43.139 42.510 0.140 0.000 1.903 23 c HN 1.160 nan 8.230 nan 0.000 0.459 24 K N 4.398 124.897 120.400 0.164 0.000 2.413 24 K HA 0.749 5.069 4.320 0.000 0.000 0.257 24 K C -0.373 176.295 176.600 0.114 0.000 0.946 24 K CA -0.173 56.197 56.287 0.139 0.000 0.823 24 K CB 1.570 34.128 32.500 0.096 0.000 1.109 24 K HN 0.872 nan 8.250 nan 0.000 0.427 25 A N 2.065 124.964 122.820 0.132 0.000 2.304 25 A HA 0.231 4.551 4.320 0.000 0.000 0.301 25 A C 0.904 178.531 177.584 0.071 0.000 1.132 25 A CA -0.294 51.797 52.037 0.091 0.000 0.819 25 A CB 0.791 19.853 19.000 0.104 0.000 1.094 25 A HN 0.902 nan 8.150 nan 0.000 0.492 26 S N 0.593 116.324 115.700 0.051 0.000 2.515 26 S HA 0.031 4.501 4.470 0.000 0.000 0.231 26 S C 0.557 175.180 174.600 0.038 0.000 0.987 26 S CA 0.888 59.113 58.200 0.041 0.000 0.936 26 S CB -0.525 62.696 63.200 0.034 0.000 0.766 26 S HN 0.934 nan 8.310 nan 0.000 0.528 27 Q N -0.402 119.424 119.800 0.043 0.000 2.590 27 Q HA 0.413 4.754 4.340 0.000 0.000 0.295 27 Q C -1.911 174.124 176.000 0.057 0.000 0.973 27 Q CA -1.072 54.755 55.803 0.040 0.000 0.768 27 Q CB 0.442 29.197 28.738 0.029 0.000 1.479 27 Q HN -0.004 nan 8.270 nan 0.000 0.419 28 D N 1.479 121.911 120.400 0.053 0.000 2.487 28 D HA 0.026 4.666 4.640 0.000 0.000 0.243 28 D C 0.520 176.870 176.300 0.083 0.000 1.154 28 D CA 0.206 54.249 54.000 0.073 0.000 0.876 28 D CB 0.568 41.399 40.800 0.051 0.000 1.161 28 D HN 0.607 nan 8.370 nan 0.000 0.478 29 I N 0.141 120.788 120.570 0.129 0.000 4.025 29 I HA 0.249 4.419 4.170 0.000 0.000 0.336 29 I C 0.557 176.750 176.117 0.126 0.000 1.390 29 I CA -0.489 60.862 61.300 0.084 0.000 1.099 29 I CB -0.354 37.640 38.000 -0.010 0.000 1.049 29 I HN 0.243 nan 8.210 nan 0.000 0.394 30 N N 3.325 122.118 118.700 0.155 0.000 2.727 30 N HA -0.290 4.450 4.740 0.000 0.000 0.249 30 N C 0.064 175.581 175.510 0.012 0.000 1.048 30 N CA 1.164 54.289 53.050 0.126 0.000 0.714 30 N CB -1.390 37.206 38.487 0.182 0.000 0.959 30 N HN 0.727 nan 8.380 nan 0.000 0.544 31 N N -2.847 115.883 118.700 0.049 0.000 2.828 31 N HA -0.271 4.469 4.740 0.000 0.000 0.248 31 N C -0.969 174.281 175.510 -0.433 0.000 1.044 31 N CA 1.339 54.323 53.050 -0.109 0.000 0.851 31 N CB -1.825 36.600 38.487 -0.104 0.000 1.136 31 N HN 0.608 nan 8.380 nan 0.000 0.572 32 Y N 0.672 120.707 120.300 -0.441 0.000 2.667 32 Y HA 0.360 4.910 4.550 0.000 0.000 0.340 32 Y C 0.620 175.917 175.900 -1.006 0.000 1.303 32 Y CA -0.119 57.431 58.100 -0.917 0.000 1.769 32 Y CB 0.378 38.298 38.460 -0.900 0.000 1.804 32 Y HN 0.084 nan 8.280 nan 0.000 0.451 33 L N 1.247 122.120 121.223 -0.584 0.000 2.464 33 L HA 0.573 4.913 4.340 0.000 0.000 0.266 33 L C -1.062 175.732 176.870 -0.127 0.000 0.965 33 L CA -0.142 54.424 54.840 -0.457 0.000 0.833 33 L CB 2.149 43.666 42.059 -0.903 0.000 1.296 33 L HN 0.168 nan 8.230 nan 0.000 0.405 34 S N 3.359 119.045 115.700 -0.024 0.000 2.566 34 S HA 0.743 5.213 4.470 0.000 0.000 0.298 34 S C -1.687 172.844 174.600 -0.115 0.000 1.083 34 S CA -0.376 57.847 58.200 0.039 0.000 0.978 34 S CB 1.274 64.537 63.200 0.105 0.000 1.073 34 S HN 0.554 nan 8.310 nan 0.000 0.491 35 W N 2.431 123.799 121.300 0.114 0.000 2.587 35 W HA 0.635 5.295 4.660 -0.000 0.000 0.324 35 W C -1.026 175.581 176.519 0.147 0.000 1.040 35 W CA -0.546 56.934 57.345 0.226 0.000 1.222 35 W CB 0.931 30.499 29.460 0.179 0.000 1.381 35 W HN 0.436 nan 8.180 nan 0.000 0.483 36 F N 1.500 121.733 119.950 0.472 0.000 2.523 36 F HA 0.443 4.970 4.527 0.000 0.000 0.329 36 F C 0.197 176.185 175.800 0.314 0.000 1.061 36 F CA -1.164 57.042 58.000 0.344 0.000 0.967 36 F CB 1.857 41.041 39.000 0.308 0.000 1.218 36 F HN 0.162 nan 8.300 nan 0.000 0.480 37 Q N 1.955 121.946 119.800 0.319 0.000 2.353 37 Q HA 0.363 4.703 4.340 0.000 0.000 0.268 37 Q C -1.527 174.500 176.000 0.045 0.000 1.045 37 Q CA -0.797 54.976 55.803 -0.050 0.000 0.811 37 Q CB 2.030 30.703 28.738 -0.108 0.000 1.305 37 Q HN 0.749 nan 8.270 nan 0.000 0.447 38 Q N 3.654 123.437 119.800 -0.028 0.000 2.339 38 Q HA 0.335 4.675 4.340 0.000 0.000 0.268 38 Q C -1.315 174.661 176.000 -0.040 0.000 1.027 38 Q CA -0.490 55.334 55.803 0.034 0.000 0.759 38 Q CB 1.258 30.081 28.738 0.141 0.000 1.244 38 Q HN 0.477 nan 8.270 nan 0.000 0.464 39 K N 3.966 124.351 120.400 -0.026 0.000 2.185 39 K HA 0.331 4.651 4.320 0.000 0.000 0.271 39 K C -2.406 174.195 176.600 0.002 0.000 1.013 39 K CA -1.799 54.476 56.287 -0.020 0.000 0.943 39 K CB 0.556 33.053 32.500 -0.005 0.000 0.998 39 K HN 0.433 nan 8.250 nan 0.000 0.468 40 P HA -0.115 nan 4.420 nan 0.000 0.260 40 P C 0.496 177.805 177.300 0.014 0.000 1.172 40 P CA 1.062 64.172 63.100 0.017 0.000 0.760 40 P CB 0.279 31.991 31.700 0.019 0.000 0.773 41 G N 1.861 110.670 108.800 0.016 0.000 2.189 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 41 G C 0.209 175.113 174.900 0.007 0.000 0.975 41 G CA 0.179 45.285 45.100 0.011 0.000 0.644 41 G HN 0.543 nan 8.290 nan 0.000 0.537 42 K N -0.088 120.318 120.400 0.009 0.000 2.303 42 K HA 0.662 4.983 4.320 0.000 0.000 0.233 42 K C 0.104 176.710 176.600 0.009 0.000 1.046 42 K CA -0.560 55.733 56.287 0.009 0.000 0.895 42 K CB 1.396 33.904 32.500 0.012 0.000 1.220 42 K HN 0.104 nan 8.250 nan 0.000 0.470 43 S N 1.838 117.546 115.700 0.013 0.000 2.617 43 S HA 0.306 4.776 4.470 0.000 0.000 0.269 43 S C -2.401 172.227 174.600 0.045 0.000 1.292 43 S CA -1.128 57.081 58.200 0.014 0.000 1.010 43 S CB 0.668 63.879 63.200 0.018 0.000 0.944 43 S HN 0.321 nan 8.310 nan 0.000 0.536 44 P HA 0.240 nan 4.420 nan 0.000 0.271 44 P C -0.800 176.655 177.300 0.258 0.000 1.216 44 P CA -0.206 62.993 63.100 0.165 0.000 0.776 44 P CB 0.373 32.118 31.700 0.075 0.000 0.881 45 K N 1.575 122.148 120.400 0.289 0.000 2.471 45 K HA 0.356 4.676 4.320 0.000 0.000 0.252 45 K C -0.885 175.748 176.600 0.055 0.000 0.938 45 K CA -0.422 55.958 56.287 0.154 0.000 0.796 45 K CB 1.136 33.688 32.500 0.087 0.000 1.161 45 K HN 0.292 nan 8.250 nan 0.000 0.425 46 T N 4.975 119.422 114.554 -0.178 0.000 2.870 46 T HA 0.149 4.499 4.350 0.000 0.000 0.300 46 T C 1.293 175.925 174.700 -0.113 0.000 0.989 46 T CA -0.119 61.725 62.100 -0.426 0.000 1.139 46 T CB 0.551 69.117 68.868 -0.504 0.000 0.920 46 T HN 0.515 nan 8.240 nan 0.000 0.537 47 L N 2.379 123.590 121.223 -0.019 0.000 2.349 47 L HA 0.376 4.716 4.340 0.000 0.000 0.200 47 L C 0.334 177.280 176.870 0.126 0.000 1.064 47 L CA 0.402 55.296 54.840 0.090 0.000 0.821 47 L CB 0.185 42.343 42.059 0.165 0.000 1.027 47 L HN 0.457 nan 8.230 nan 0.000 0.476 48 I N -0.263 120.411 120.570 0.172 0.000 2.608 48 I HA 0.305 4.475 4.170 0.000 0.000 0.295 48 I C -0.902 175.354 176.117 0.232 0.000 1.049 48 I CA -0.642 60.778 61.300 0.200 0.000 1.063 48 I CB 1.832 40.003 38.000 0.285 0.000 1.248 48 I HN 0.033 nan 8.210 nan 0.000 0.424 49 Y N 3.191 123.519 120.300 0.046 0.000 2.634 49 Y HA 0.663 5.213 4.550 0.000 0.000 0.340 49 Y C 0.526 176.468 175.900 0.069 0.000 1.058 49 Y CA -1.303 56.830 58.100 0.054 0.000 1.081 49 Y CB 1.007 39.464 38.460 -0.005 0.000 1.295 49 Y HN 0.464 nan 8.280 nan 0.000 0.487 50 R N 1.108 121.679 120.500 0.119 0.000 3.405 50 R HA -0.299 4.041 4.340 0.000 0.000 0.258 50 R C 0.945 177.165 176.300 -0.134 0.000 1.030 50 R CA 0.939 56.973 56.100 -0.109 0.000 0.691 50 R CB -2.024 28.177 30.300 -0.164 0.000 1.093 50 R HN 1.779 nan 8.270 nan 0.000 0.448 51 A N -0.770 122.013 122.820 -0.062 0.000 3.275 51 A HA -0.370 3.950 4.320 0.000 0.000 0.241 51 A C 1.013 178.670 177.584 0.122 0.000 0.607 51 A CA 2.413 54.492 52.037 0.070 0.000 1.181 51 A CB -1.292 17.811 19.000 0.172 0.000 1.304 51 A HN 0.667 nan 8.150 nan 0.000 0.682 52 D N -1.784 118.609 120.400 -0.012 0.000 2.530 52 D HA 0.204 4.844 4.640 0.000 0.000 0.253 52 D C 0.282 176.508 176.300 -0.124 0.000 1.338 52 D CA 0.094 54.079 54.000 -0.026 0.000 0.806 52 D CB -0.333 40.459 40.800 -0.014 0.000 1.160 52 D HN 0.664 nan 8.370 nan 0.000 0.514 53 R N 0.615 120.939 120.500 -0.292 0.000 2.297 53 R HA 0.487 4.828 4.340 0.000 0.000 0.308 53 R C -0.671 175.435 176.300 -0.323 0.000 1.029 53 R CA -0.950 54.873 56.100 -0.462 0.000 0.929 53 R CB 1.686 31.390 30.300 -0.992 0.000 1.046 53 R HN 0.033 nan 8.270 nan 0.000 0.461 54 L N 3.710 124.869 121.223 -0.108 0.000 2.276 54 L HA 0.198 4.538 4.340 0.000 0.000 0.286 54 L C -0.387 176.582 176.870 0.164 0.000 1.061 54 L CA -0.366 54.494 54.840 0.033 0.000 0.807 54 L CB 1.609 43.677 42.059 0.016 0.000 1.177 54 L HN 0.316 nan 8.230 nan 0.000 0.429 55 V N 4.653 124.689 119.914 0.204 0.000 2.655 55 V HA 0.033 4.153 4.120 0.000 0.000 0.300 55 V C 0.076 176.226 176.094 0.093 0.000 1.044 55 V CA -0.450 61.955 62.300 0.175 0.000 1.095 55 V CB 0.533 32.409 31.823 0.087 0.000 0.952 55 V HN 0.699 nan 8.190 nan 0.000 0.485 56 D N 3.519 123.962 120.400 0.071 0.000 2.488 56 D HA 0.356 4.997 4.640 0.000 0.000 0.238 56 D C 1.132 177.449 176.300 0.029 0.000 1.138 56 D CA 1.661 55.686 54.000 0.043 0.000 0.873 56 D CB 0.950 41.768 40.800 0.029 0.000 1.183 56 D HN 0.922 nan 8.370 nan 0.000 0.458 57 G N 0.963 109.778 108.800 0.026 0.000 2.258 57 G HA2 -0.255 3.706 3.960 0.000 0.000 0.233 57 G HA3 -0.255 3.706 3.960 0.000 0.000 0.233 57 G C 0.304 175.219 174.900 0.025 0.000 1.006 57 G CA 0.098 45.211 45.100 0.021 0.000 0.620 57 G HN 0.533 nan 8.290 nan 0.000 0.511 58 V N 4.186 124.120 119.914 0.033 0.000 2.530 58 V HA 0.466 4.586 4.120 0.000 0.000 0.282 58 V C -0.998 175.112 176.094 0.026 0.000 1.048 58 V CA -1.137 61.185 62.300 0.036 0.000 0.997 58 V CB 1.235 33.088 31.823 0.050 0.000 0.987 58 V HN 0.318 nan 8.190 nan 0.000 0.477 59 P HA 0.090 nan 4.420 nan 0.000 0.271 59 P C 0.776 178.077 177.300 0.002 0.000 1.218 59 P CA -0.140 62.965 63.100 0.009 0.000 0.780 59 P CB 0.843 32.546 31.700 0.005 0.000 0.901 60 S N 2.274 117.971 115.700 -0.005 0.000 2.547 60 S HA -0.160 4.310 4.470 0.000 0.000 0.235 60 S C 1.526 176.112 174.600 -0.024 0.000 0.980 60 S CA 0.270 58.462 58.200 -0.013 0.000 0.941 60 S CB -0.767 62.425 63.200 -0.012 0.000 0.763 60 S HN 0.611 nan 8.310 nan 0.000 0.532 61 R N 0.804 121.289 120.500 -0.026 0.000 2.285 61 R HA 0.125 4.465 4.340 0.000 0.000 0.213 61 R C -0.174 176.093 176.300 -0.055 0.000 1.068 61 R CA 0.405 56.481 56.100 -0.040 0.000 1.004 61 R CB -0.616 29.661 30.300 -0.039 0.000 0.873 61 R HN 0.343 nan 8.270 nan 0.000 0.467 62 V N 2.325 122.213 119.914 -0.045 0.000 2.407 62 V HA 0.293 4.413 4.120 0.000 0.000 0.278 62 V C -0.015 176.042 176.094 -0.062 0.000 1.037 62 V CA -0.443 61.820 62.300 -0.062 0.000 0.900 62 V CB 1.380 33.190 31.823 -0.023 0.000 0.983 62 V HN 0.488 nan 8.190 nan 0.000 0.459 63 S N 3.179 118.822 115.700 -0.096 0.000 2.588 63 S HA 0.914 5.384 4.470 0.000 0.000 0.275 63 S C -0.405 174.132 174.600 -0.105 0.000 1.130 63 S CA -0.367 57.787 58.200 -0.076 0.000 0.855 63 S CB 2.132 65.294 63.200 -0.064 0.000 1.116 63 S HN 1.057 nan 8.310 nan 0.000 0.472 64 G N 0.254 109.031 108.800 -0.038 0.000 2.481 64 G HA2 0.770 4.730 3.960 0.000 0.000 0.315 64 G HA3 0.770 4.730 3.960 0.000 0.000 0.315 64 G C -0.682 174.259 174.900 0.067 0.000 1.231 64 G CA -0.458 44.655 45.100 0.022 0.000 0.968 64 G HN 1.597 nan 8.290 nan 0.000 0.482 65 S N -1.046 114.730 115.700 0.127 0.000 2.688 65 S HA 0.963 5.433 4.470 0.000 0.000 0.275 65 S C -0.024 174.670 174.600 0.155 0.000 1.175 65 S CA 0.046 58.308 58.200 0.103 0.000 0.818 65 S CB 1.603 64.818 63.200 0.025 0.000 1.157 65 S HN 2.641 nan 8.310 nan 0.000 0.482 66 G N -0.136 108.682 108.800 0.030 0.000 2.408 66 G HA2 0.470 4.430 3.960 0.000 0.000 0.682 66 G HA3 0.470 4.430 3.960 0.000 0.000 0.682 66 G C -0.583 174.148 174.900 -0.283 0.000 1.303 66 G CA 0.182 45.178 45.100 -0.174 0.000 0.966 66 G HN 2.422 nan 8.290 nan 0.000 0.560 67 S N -1.690 113.649 115.700 -0.602 0.000 2.615 67 S HA 0.924 5.394 4.470 0.000 0.000 0.268 67 S C 1.143 175.493 174.600 -0.417 0.000 1.146 67 S CA 0.682 58.661 58.200 -0.368 0.000 0.818 67 S CB 1.145 64.266 63.200 -0.132 0.000 1.111 67 S HN 3.099 nan 8.310 nan 0.000 0.465 68 G N 1.661 110.390 108.800 -0.118 0.000 2.601 68 G HA2 -0.348 3.612 3.960 0.000 0.000 0.306 68 G HA3 -0.348 3.612 3.960 0.000 0.000 0.306 68 G C 0.525 175.445 174.900 0.034 0.000 1.172 68 G CA 0.932 46.010 45.100 -0.035 0.000 0.966 68 G HN 0.996 nan 8.290 nan 0.000 0.542 69 Q N 0.730 120.511 119.800 -0.032 0.000 2.378 69 Q HA 0.216 4.556 4.340 0.000 0.000 0.216 69 Q C -0.322 175.693 176.000 0.025 0.000 0.892 69 Q CA 0.456 56.307 55.803 0.080 0.000 0.931 69 Q CB 0.794 29.561 28.738 0.049 0.000 1.086 69 Q HN 0.593 nan 8.270 nan 0.000 0.528 70 D N 0.157 120.385 120.400 -0.286 0.000 2.344 70 D HA 0.322 4.962 4.640 0.000 0.000 0.239 70 D C -1.032 174.968 176.300 -0.500 0.000 1.064 70 D CA -0.119 53.753 54.000 -0.213 0.000 0.829 70 D CB 1.173 41.900 40.800 -0.122 0.000 1.129 70 D HN -0.031 nan 8.370 nan 0.000 0.506 71 Y N 0.051 120.432 120.300 0.136 0.000 2.553 71 Y HA 0.410 4.960 4.550 0.000 0.000 0.347 71 Y C 0.318 176.434 175.900 0.361 0.000 1.019 71 Y CA -0.825 57.413 58.100 0.231 0.000 1.032 71 Y CB 2.254 40.855 38.460 0.235 0.000 1.284 71 Y HN 0.282 nan 8.280 nan 0.000 0.466 72 S N 1.446 117.433 115.700 0.479 0.000 2.556 72 S HA 0.753 5.223 4.470 0.000 0.000 0.271 72 S C -2.125 172.376 174.600 -0.166 0.000 1.135 72 S CA -0.780 57.538 58.200 0.197 0.000 0.858 72 S CB 1.988 65.213 63.200 0.042 0.000 1.114 72 S HN 0.644 nan 8.310 nan 0.000 0.468 73 L N 1.738 122.497 121.223 -0.774 0.000 2.322 73 L HA 0.792 5.132 4.340 0.000 0.000 0.281 73 L C -0.733 175.809 176.870 -0.546 0.000 1.014 73 L CA 0.275 54.523 54.840 -0.986 0.000 0.815 73 L CB 1.911 42.907 42.059 -1.773 0.000 1.247 73 L HN 0.930 nan 8.230 nan 0.000 0.421 74 T N 6.327 120.662 114.554 -0.364 0.000 2.807 74 T HA 0.637 4.987 4.350 0.000 0.000 0.279 74 T C -0.411 174.145 174.700 -0.240 0.000 0.993 74 T CA -0.115 61.829 62.100 -0.259 0.000 0.970 74 T CB 0.934 69.701 68.868 -0.168 0.000 0.950 74 T HN 0.427 nan 8.240 nan 0.000 0.441 75 I N 2.257 122.684 120.570 -0.237 0.000 2.410 75 I HA 0.431 4.601 4.170 0.000 0.000 0.286 75 I C 0.307 176.339 176.117 -0.142 0.000 1.009 75 I CA -0.553 60.632 61.300 -0.191 0.000 1.111 75 I CB 1.806 39.661 38.000 -0.241 0.000 1.262 75 I HN 0.487 nan 8.210 nan 0.000 0.443 76 S N 3.000 118.637 115.700 -0.105 0.000 2.690 76 S HA 0.407 4.877 4.470 0.000 0.000 0.291 76 S C 0.513 175.068 174.600 -0.074 0.000 1.138 76 S CA -0.203 57.947 58.200 -0.084 0.000 1.013 76 S CB 1.299 64.457 63.200 -0.070 0.000 1.053 76 S HN 0.732 nan 8.310 nan 0.000 0.539 77 S N 1.093 116.752 115.700 -0.069 0.000 3.550 77 S HA -0.174 4.297 4.470 0.000 0.000 0.372 77 S C -0.194 174.359 174.600 -0.079 0.000 0.966 77 S CA 0.009 58.169 58.200 -0.067 0.000 1.229 77 S CB -1.583 61.584 63.200 -0.053 0.000 0.917 77 S HN 0.651 nan 8.310 nan 0.000 0.496 78 L N 2.448 123.615 121.223 -0.094 0.000 2.514 78 L HA 0.321 4.661 4.340 0.000 0.000 0.280 78 L C 0.583 177.364 176.870 -0.149 0.000 1.223 78 L CA 1.298 56.074 54.840 -0.108 0.000 0.864 78 L CB 0.500 42.492 42.059 -0.112 0.000 1.118 78 L HN 0.394 nan 8.230 nan 0.000 0.494 79 E N 2.944 123.060 120.200 -0.139 0.000 2.392 79 E HA 0.120 4.470 4.350 0.000 0.000 0.269 79 E C 0.306 176.807 176.600 -0.164 0.000 0.924 79 E CA -0.524 55.761 56.400 -0.192 0.000 0.784 79 E CB 0.891 30.542 29.700 -0.081 0.000 1.292 79 E HN 0.535 nan 8.360 nan 0.000 0.447 80 Y N 0.832 121.128 120.300 -0.008 0.000 2.333 80 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 80 Y C 2.264 178.167 175.900 0.005 0.000 1.144 80 Y CA 1.496 59.590 58.100 -0.009 0.000 1.228 80 Y CB 0.023 38.465 38.460 -0.030 0.000 0.985 80 Y HN 0.615 nan 8.280 nan 0.000 0.542 81 E N 0.044 120.326 120.200 0.137 0.000 2.331 81 E HA -0.210 4.141 4.350 0.000 0.000 0.199 81 E C 0.608 177.265 176.600 0.095 0.000 1.008 81 E CA 1.501 57.956 56.400 0.093 0.000 0.843 81 E CB -0.249 29.489 29.700 0.063 0.000 0.761 81 E HN 0.433 nan 8.360 nan 0.000 0.507 82 D N 0.794 121.258 120.400 0.106 0.000 2.340 82 D HA 0.093 4.733 4.640 0.000 0.000 0.220 82 D C 0.446 176.873 176.300 0.212 0.000 1.039 82 D CA 0.122 54.221 54.000 0.165 0.000 0.866 82 D CB 0.060 40.931 40.800 0.119 0.000 0.913 82 D HN 0.241 nan 8.370 nan 0.000 0.523 83 L N 0.685 122.000 121.223 0.153 0.000 2.525 83 L HA 0.306 4.646 4.340 0.000 0.000 0.278 83 L C 1.289 178.204 176.870 0.075 0.000 1.218 83 L CA 0.480 55.401 54.840 0.135 0.000 0.878 83 L CB 0.418 42.544 42.059 0.112 0.000 1.127 83 L HN 0.107 nan 8.230 nan 0.000 0.492 84 G N 3.755 112.588 108.800 0.056 0.000 2.345 84 G HA2 0.219 4.180 3.960 0.000 0.000 0.285 84 G HA3 0.219 4.180 3.960 0.000 0.000 0.285 84 G C -1.594 173.250 174.900 -0.093 0.000 1.297 84 G CA -0.905 44.158 45.100 -0.062 0.000 0.875 84 G HN 0.389 nan 8.290 nan 0.000 0.506 85 I N 0.275 120.728 120.570 -0.196 0.000 2.474 85 I HA 0.511 4.681 4.170 0.000 0.000 0.294 85 I C -1.092 174.793 176.117 -0.387 0.000 1.005 85 I CA -0.820 60.356 61.300 -0.207 0.000 1.113 85 I CB 1.981 39.873 38.000 -0.179 0.000 1.289 85 I HN 0.429 nan 8.210 nan 0.000 0.436 86 Y N 4.817 125.021 120.300 -0.159 0.000 2.377 86 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 86 Y C -0.823 175.049 175.900 -0.046 0.000 1.011 86 Y CA -0.532 57.594 58.100 0.043 0.000 1.093 86 Y CB 1.422 39.941 38.460 0.098 0.000 1.201 86 Y HN 0.313 nan 8.280 nan 0.000 0.455 87 Y N 1.252 121.850 120.300 0.497 0.000 2.462 87 Y HA 0.536 5.086 4.550 0.000 0.000 0.346 87 Y C -0.025 176.127 175.900 0.420 0.000 0.976 87 Y CA -1.483 56.858 58.100 0.402 0.000 1.044 87 Y CB 1.405 40.019 38.460 0.256 0.000 1.230 87 Y HN 0.744 nan 8.280 nan 0.000 0.455 88 c N 2.087 120.827 118.600 0.233 0.000 2.382 88 c HA 0.888 5.458 4.570 0.000 0.000 0.363 88 c C -0.598 173.464 174.090 -0.046 0.000 1.213 88 c CA -0.980 55.160 56.329 -0.316 0.000 2.363 88 c CB 0.621 42.543 42.510 -0.980 0.000 2.397 88 c HN 0.807 nan 8.230 nan 0.000 0.573 89 L N 2.527 123.665 121.223 -0.142 0.000 2.476 89 L HA 0.546 4.886 4.340 0.000 0.000 0.269 89 L C -0.525 176.233 176.870 -0.186 0.000 0.965 89 L CA -0.177 54.530 54.840 -0.222 0.000 0.845 89 L CB 1.818 43.787 42.059 -0.150 0.000 1.259 89 L HN 0.976 nan 8.230 nan 0.000 0.403 90 Q N 3.700 123.370 119.800 -0.215 0.000 2.243 90 Q HA 0.456 4.796 4.340 0.000 0.000 0.252 90 Q C -1.046 174.874 176.000 -0.133 0.000 0.909 90 Q CA 0.072 55.760 55.803 -0.193 0.000 0.922 90 Q CB 1.067 29.706 28.738 -0.165 0.000 1.215 90 Q HN 0.671 nan 8.270 nan 0.000 0.427 91 Y N -0.453 119.654 120.300 -0.322 0.000 2.698 91 Y HA 0.455 5.005 4.550 0.000 0.000 0.261 91 Y C 0.026 175.694 175.900 -0.387 0.000 1.104 91 Y CA -0.847 56.840 58.100 -0.688 0.000 1.145 91 Y CB 0.259 38.113 38.460 -1.010 0.000 1.191 91 Y HN 0.709 nan 8.280 nan 0.000 0.564 92 D N 0.929 121.154 120.400 -0.290 0.000 2.137 92 D HA -0.033 4.607 4.640 0.000 0.000 0.202 92 D C 0.293 176.511 176.300 -0.137 0.000 0.970 92 D CA 1.464 55.267 54.000 -0.328 0.000 0.837 92 D CB 0.535 41.243 40.800 -0.153 0.000 0.981 92 D HN 0.373 nan 8.370 nan 0.000 0.475 93 E N -0.386 119.836 120.200 0.037 0.000 2.367 93 E HA 0.321 4.672 4.350 0.000 0.000 0.273 93 E C -0.725 175.944 176.600 0.115 0.000 0.903 93 E CA -0.744 55.690 56.400 0.058 0.000 0.764 93 E CB 2.011 31.714 29.700 0.005 0.000 1.252 93 E HN 0.090 nan 8.360 nan 0.000 0.446 94 L N 2.904 124.114 121.223 -0.022 0.000 2.371 94 L HA 0.331 4.671 4.340 0.000 0.000 0.272 94 L C -1.718 175.096 176.870 -0.093 0.000 1.124 94 L CA -1.582 53.154 54.840 -0.173 0.000 0.816 94 L CB 0.345 42.255 42.059 -0.249 0.000 1.129 94 L HN 0.217 nan 8.230 nan 0.000 0.448 95 P HA 0.103 nan 4.420 nan 0.000 0.275 95 P C -1.115 176.152 177.300 -0.056 0.000 1.228 95 P CA -0.250 62.759 63.100 -0.152 0.000 0.786 95 P CB 0.346 32.003 31.700 -0.073 0.000 0.927 96 Y N 0.799 121.066 120.300 -0.056 0.000 2.610 96 Y HA 0.214 4.764 4.550 0.000 0.000 0.332 96 Y C 1.501 177.299 175.900 -0.170 0.000 1.201 96 Y CA -0.234 57.795 58.100 -0.119 0.000 1.465 96 Y CB 0.465 38.840 38.460 -0.141 0.000 1.283 96 Y HN 0.367 nan 8.280 nan 0.000 0.563 97 T N 0.107 114.624 114.554 -0.061 0.000 2.900 97 T HA 0.649 4.999 4.350 0.000 0.000 0.295 97 T C -1.038 173.538 174.700 -0.207 0.000 1.044 97 T CA -0.980 61.085 62.100 -0.058 0.000 0.995 97 T CB 1.340 70.225 68.868 0.028 0.000 1.072 97 T HN 0.284 nan 8.240 nan 0.000 0.473 98 F N 0.504 120.456 119.950 0.003 0.000 2.492 98 F HA 0.696 5.223 4.527 0.000 0.000 0.327 98 F C 1.256 177.083 175.800 0.046 0.000 1.079 98 F CA -0.638 57.360 58.000 -0.005 0.000 0.967 98 F CB 1.450 40.406 39.000 -0.074 0.000 1.169 98 F HN 0.996 nan 8.300 nan 0.000 0.472 99 G N 0.136 109.095 108.800 0.265 0.000 2.634 99 G HA2 0.368 4.328 3.960 0.000 0.000 0.255 99 G HA3 0.368 4.328 3.960 0.000 0.000 0.255 99 G C 0.964 176.045 174.900 0.302 0.000 1.205 99 G CA -0.255 44.978 45.100 0.222 0.000 0.884 99 G HN 0.947 nan 8.290 nan 0.000 0.549 100 G N -1.230 107.695 108.800 0.208 0.000 2.679 100 G HA2 0.472 4.432 3.960 0.000 0.000 0.212 100 G HA3 0.472 4.432 3.960 0.000 0.000 0.212 100 G C 0.989 175.979 174.900 0.150 0.000 1.137 100 G CA 0.939 46.149 45.100 0.183 0.000 0.787 100 G HN 1.969 nan 8.290 nan 0.000 0.534 101 G N -1.839 106.996 108.800 0.059 0.000 2.675 101 G HA2 0.146 4.106 3.960 0.000 0.000 0.686 101 G HA3 0.146 4.106 3.960 0.000 0.000 0.686 101 G C -0.600 174.218 174.900 -0.136 0.000 1.215 101 G CA -0.380 44.510 45.100 -0.351 0.000 0.777 101 G HN 0.617 nan 8.290 nan 0.000 0.638 102 T N 1.618 116.096 114.554 -0.126 0.000 2.847 102 T HA 0.513 4.864 4.350 0.000 0.000 0.291 102 T C 0.172 174.869 174.700 -0.005 0.000 0.998 102 T CA -0.575 61.515 62.100 -0.016 0.000 0.967 102 T CB 1.548 70.449 68.868 0.054 0.000 0.954 102 T HN 0.714 nan 8.240 nan 0.000 0.441 103 K N 3.449 123.825 120.400 -0.041 0.000 2.258 103 K HA 0.496 4.816 4.320 0.000 0.000 0.284 103 K C -0.808 175.769 176.600 -0.039 0.000 1.051 103 K CA -0.777 55.494 56.287 -0.027 0.000 0.923 103 K CB 0.513 32.986 32.500 -0.046 0.000 1.046 103 K HN 0.329 nan 8.250 nan 0.000 0.474 104 L N 4.156 125.407 121.223 0.047 0.000 2.282 104 L HA 0.377 4.717 4.340 0.000 0.000 0.288 104 L C -1.077 175.813 176.870 0.034 0.000 1.033 104 L CA 0.223 55.080 54.840 0.028 0.000 0.807 104 L CB 1.302 43.446 42.059 0.142 0.000 1.209 104 L HN 0.706 nan 8.230 nan 0.000 0.423 105 E N 5.201 125.396 120.200 -0.009 0.000 2.277 105 E HA 0.595 4.945 4.350 0.000 0.000 0.266 105 E C -1.251 175.456 176.600 0.178 0.000 0.901 105 E CA -0.692 55.780 56.400 0.120 0.000 0.782 105 E CB 2.645 32.456 29.700 0.185 0.000 1.228 105 E HN 0.527 nan 8.360 nan 0.000 0.424 106 I N 2.121 122.839 120.570 0.246 0.000 2.466 106 I HA 0.247 4.417 4.170 0.000 0.000 0.289 106 I C -0.209 176.071 176.117 0.272 0.000 1.026 106 I CA -0.886 60.548 61.300 0.224 0.000 1.078 106 I CB 1.680 39.772 38.000 0.154 0.000 1.249 106 I HN 0.204 nan 8.210 nan 0.000 0.429 107 K N 6.054 126.576 120.400 0.204 0.000 2.414 107 K HA 0.285 4.605 4.320 0.000 0.000 0.272 107 K C -0.180 176.387 176.600 -0.055 0.000 0.993 107 K CA -0.052 56.302 56.287 0.111 0.000 0.964 107 K CB 0.670 33.252 32.500 0.137 0.000 0.925 107 K HN 0.643 nan 8.250 nan 0.000 0.487 108 R N -0.250 119.963 120.500 -0.478 0.000 2.846 108 R HA 0.639 4.979 4.340 0.000 0.000 0.263 108 R C -1.248 174.862 176.300 -0.317 0.000 1.080 108 R CA -1.047 54.841 56.100 -0.354 0.000 0.961 108 R CB 0.763 30.799 30.300 -0.442 0.000 1.231 108 R HN 0.490 nan 8.270 nan 0.000 0.465 109 A N 0.990 123.736 122.820 -0.123 0.000 2.445 109 A HA 0.216 4.536 4.320 0.000 0.000 0.242 109 A C -0.616 177.039 177.584 0.119 0.000 1.075 109 A CA -0.251 51.794 52.037 0.014 0.000 0.777 109 A CB -0.143 18.875 19.000 0.031 0.000 1.013 109 A HN 0.666 nan 8.150 nan 0.000 0.493 110 D N 0.361 120.900 120.400 0.231 0.000 2.449 110 D HA 0.433 5.073 4.640 0.000 0.000 0.236 110 D C 0.129 176.598 176.300 0.282 0.000 1.149 110 D CA 1.634 55.843 54.000 0.348 0.000 0.878 110 D CB 0.816 41.770 40.800 0.256 0.000 1.198 110 D HN 0.794 nan 8.370 nan 0.000 0.446 111 A N 0.881 123.917 122.820 0.360 0.000 2.488 111 A HA 0.666 4.986 4.320 0.000 0.000 0.295 111 A C -0.580 177.159 177.584 0.258 0.000 1.045 111 A CA -0.646 51.543 52.037 0.253 0.000 0.703 111 A CB 1.381 20.500 19.000 0.197 0.000 1.271 111 A HN 0.546 nan 8.150 nan 0.000 0.400 112 A N 3.651 126.580 122.820 0.182 0.000 2.371 112 A HA 0.722 5.042 4.320 0.000 0.000 0.257 112 A C -2.228 175.387 177.584 0.053 0.000 1.089 112 A CA -1.227 50.877 52.037 0.111 0.000 0.794 112 A CB -0.320 18.744 19.000 0.107 0.000 1.029 112 A HN 0.590 nan 8.150 nan 0.000 0.488 113 P HA 0.199 nan 4.420 nan 0.000 0.275 113 P C -0.477 176.842 177.300 0.032 0.000 1.228 113 P CA 0.024 63.147 63.100 0.038 0.000 0.786 113 P CB 0.692 32.291 31.700 -0.169 0.000 0.927 114 T N 2.149 116.747 114.554 0.073 0.000 2.743 114 T HA 0.280 4.630 4.350 0.000 0.000 0.293 114 T C 0.171 174.907 174.700 0.060 0.000 0.945 114 T CA -0.234 61.898 62.100 0.054 0.000 1.030 114 T CB 0.237 69.142 68.868 0.062 0.000 0.912 114 T HN 0.093 nan 8.240 nan 0.000 0.483 115 V N 3.849 123.776 119.914 0.021 0.000 2.435 115 V HA 0.570 4.690 4.120 0.000 0.000 0.290 115 V C 0.010 176.105 176.094 0.002 0.000 1.030 115 V CA -0.656 61.646 62.300 0.004 0.000 0.881 115 V CB 1.695 33.481 31.823 -0.062 0.000 0.983 115 V HN 0.954 nan 8.190 nan 0.000 0.445 116 S N 5.249 120.970 115.700 0.034 0.000 2.571 116 S HA 0.666 5.136 4.470 0.000 0.000 0.284 116 S C -0.639 173.851 174.600 -0.183 0.000 1.128 116 S CA -0.400 57.753 58.200 -0.078 0.000 0.970 116 S CB 1.912 65.149 63.200 0.062 0.000 1.039 116 S HN 0.676 nan 8.310 nan 0.000 0.485 117 I N 2.726 123.090 120.570 -0.344 0.000 2.493 117 I HA 0.671 4.841 4.170 0.000 0.000 0.298 117 I C -1.829 173.993 176.117 -0.491 0.000 0.998 117 I CA -1.103 60.071 61.300 -0.209 0.000 1.137 117 I CB 0.942 38.953 38.000 0.017 0.000 1.310 117 I HN 0.578 nan 8.210 nan 0.000 0.445 118 F N 6.875 126.802 119.950 -0.038 0.000 2.536 118 F HA 0.512 5.039 4.527 0.000 0.000 0.322 118 F C -2.283 173.341 175.800 -0.293 0.000 1.144 118 F CA -2.002 55.896 58.000 -0.170 0.000 0.924 118 F CB 1.409 40.316 39.000 -0.154 0.000 1.181 118 F HN 0.268 nan 8.300 nan 0.000 0.438 119 P HA 0.216 nan 4.420 nan 0.000 0.273 119 P C -2.606 174.494 177.300 -0.333 0.000 1.250 119 P CA -1.338 61.335 63.100 -0.711 0.000 0.793 119 P CB -0.068 31.032 31.700 -1.000 0.000 1.011 120 P HA -0.003 nan 4.420 nan 0.000 0.264 120 P C 0.050 177.223 177.300 -0.211 0.000 1.183 120 P CA 0.350 63.240 63.100 -0.350 0.000 0.763 120 P CB -0.022 31.336 31.700 -0.571 0.000 0.807 121 S N 1.060 116.671 115.700 -0.149 0.000 2.584 121 S HA 0.076 4.546 4.470 0.000 0.000 0.270 121 S C 1.440 175.995 174.600 -0.076 0.000 1.346 121 S CA 0.204 58.347 58.200 -0.094 0.000 1.018 121 S CB 0.369 63.523 63.200 -0.078 0.000 0.899 121 S HN 0.491 nan 8.310 nan 0.000 0.542 122 S N 0.468 116.141 115.700 -0.045 0.000 2.428 122 S HA -0.094 4.376 4.470 0.000 0.000 0.230 122 S C 1.437 176.022 174.600 -0.026 0.000 1.014 122 S CA 0.725 58.910 58.200 -0.025 0.000 0.957 122 S CB -0.723 62.472 63.200 -0.009 0.000 0.784 122 S HN 0.808 nan 8.310 nan 0.000 0.499 123 E N 1.190 121.371 120.200 -0.032 0.000 2.070 123 E HA -0.258 4.092 4.350 0.000 0.000 0.197 123 E C 2.332 178.910 176.600 -0.038 0.000 1.004 123 E CA 1.615 57.997 56.400 -0.031 0.000 0.805 123 E CB -0.224 29.455 29.700 -0.034 0.000 0.744 123 E HN 0.739 nan 8.360 nan 0.000 0.451 124 Q N 0.133 119.900 119.800 -0.055 0.000 2.083 124 Q HA -0.169 4.171 4.340 0.000 0.000 0.198 124 Q C 2.217 178.183 176.000 -0.057 0.000 0.969 124 Q CA 0.703 56.467 55.803 -0.064 0.000 0.838 124 Q CB 0.106 28.787 28.738 -0.094 0.000 0.900 124 Q HN 0.149 nan 8.270 nan 0.000 0.436 125 L N 0.539 121.727 121.223 -0.058 0.000 2.042 125 L HA -0.186 4.154 4.340 0.000 0.000 0.210 125 L C 2.368 179.235 176.870 -0.005 0.000 1.076 125 L CA 1.905 56.730 54.840 -0.025 0.000 0.749 125 L CB -1.399 40.658 42.059 -0.003 0.000 0.893 125 L HN 0.267 nan 8.230 nan 0.000 0.432 126 T N -0.420 114.129 114.554 -0.009 0.000 2.580 126 T HA -0.191 4.159 4.350 0.000 0.000 0.265 126 T C 1.868 176.565 174.700 -0.005 0.000 1.063 126 T CA 2.016 64.114 62.100 -0.003 0.000 1.170 126 T CB -0.373 68.491 68.868 -0.006 0.000 0.863 126 T HN 0.578 nan 8.240 nan 0.000 0.418 127 S N 0.583 116.275 115.700 -0.013 0.000 2.584 127 S HA 0.180 4.650 4.470 0.000 0.000 0.240 127 S C 1.596 176.190 174.600 -0.011 0.000 0.975 127 S CA 0.859 59.052 58.200 -0.013 0.000 0.949 127 S CB -0.648 62.541 63.200 -0.018 0.000 0.761 127 S HN 0.957 nan 8.310 nan 0.000 0.536 128 G N -0.578 108.217 108.800 -0.009 0.000 2.140 128 G HA2 0.093 4.054 3.960 0.000 0.000 0.211 128 G HA3 0.093 4.054 3.960 0.000 0.000 0.211 128 G C 0.207 175.103 174.900 -0.006 0.000 1.013 128 G CA -0.212 44.887 45.100 -0.001 0.000 0.705 128 G HN 1.180 nan 8.290 nan 0.000 0.508 129 G N -1.462 107.324 108.800 -0.024 0.000 3.015 129 G HA2 1.079 5.039 3.960 0.000 0.000 0.281 129 G HA3 1.079 5.039 3.960 0.000 0.000 0.281 129 G C -0.627 174.227 174.900 -0.078 0.000 1.386 129 G CA 0.083 45.161 45.100 -0.037 0.000 0.959 129 G HN 1.825 nan 8.290 nan 0.000 0.522 130 A N -0.470 122.283 122.820 -0.111 0.000 2.491 130 A HA 0.743 5.063 4.320 0.000 0.000 0.293 130 A C -0.696 176.754 177.584 -0.224 0.000 1.047 130 A CA -0.388 51.511 52.037 -0.230 0.000 0.735 130 A CB 1.327 20.127 19.000 -0.334 0.000 1.281 130 A HN 1.088 nan 8.150 nan 0.000 0.398 131 S N 0.575 116.127 115.700 -0.248 0.000 2.521 131 S HA 0.686 5.156 4.470 0.000 0.000 0.295 131 S C -0.532 173.931 174.600 -0.228 0.000 1.098 131 S CA -0.599 57.475 58.200 -0.210 0.000 0.999 131 S CB 1.765 64.874 63.200 -0.151 0.000 1.034 131 S HN 0.854 nan 8.310 nan 0.000 0.483 132 V N 3.034 122.826 119.914 -0.203 0.000 2.417 132 V HA 0.543 4.663 4.120 0.000 0.000 0.291 132 V C -0.414 175.703 176.094 0.038 0.000 1.024 132 V CA -0.651 61.613 62.300 -0.060 0.000 0.861 132 V CB 1.407 33.252 31.823 0.037 0.000 0.985 132 V HN 0.684 nan 8.190 nan 0.000 0.436 133 V N 3.736 123.720 119.914 0.117 0.000 2.555 133 V HA 0.471 4.591 4.120 0.000 0.000 0.302 133 V C -0.311 175.846 176.094 0.104 0.000 1.038 133 V CA -0.475 61.846 62.300 0.035 0.000 0.887 133 V CB 1.859 33.540 31.823 -0.237 0.000 0.991 133 V HN 1.009 nan 8.190 nan 0.000 0.434 134 c N 6.338 124.976 118.600 0.063 0.000 2.364 134 c HA 0.726 5.296 4.570 0.000 0.000 0.324 134 c C -0.804 173.228 174.090 -0.097 0.000 1.234 134 c CA -0.673 55.639 56.329 -0.028 0.000 1.417 134 c CB -0.240 42.220 42.510 -0.083 0.000 2.101 134 c HN 0.668 nan 8.230 nan 0.000 0.466 135 F N 5.971 126.018 119.950 0.161 0.000 2.408 135 F HA 0.633 5.160 4.527 0.000 0.000 0.344 135 F C 0.019 175.849 175.800 0.050 0.000 1.112 135 F CA -0.923 57.143 58.000 0.110 0.000 1.096 135 F CB 1.183 40.282 39.000 0.165 0.000 1.129 135 F HN 0.285 nan 8.300 nan 0.000 0.486 136 L N 4.876 126.239 121.223 0.234 0.000 2.337 136 L HA 0.403 4.744 4.340 0.000 0.000 0.269 136 L C -0.509 176.545 176.870 0.307 0.000 1.018 136 L CA -0.275 54.650 54.840 0.142 0.000 0.876 136 L CB 0.353 42.378 42.059 -0.058 0.000 1.236 136 L HN 0.416 nan 8.230 nan 0.000 0.436 137 N N 2.145 120.992 118.700 0.245 0.000 2.405 137 N HA 0.362 5.102 4.740 0.000 0.000 0.299 137 N C -0.208 175.419 175.510 0.195 0.000 1.075 137 N CA -0.721 52.443 53.050 0.189 0.000 0.884 137 N CB 1.229 39.766 38.487 0.082 0.000 1.194 137 N HN 0.425 nan 8.380 nan 0.000 0.491 138 N N -0.245 118.500 118.700 0.075 0.000 2.746 138 N HA -0.201 4.539 4.740 0.000 0.000 0.250 138 N C -1.337 174.230 175.510 0.096 0.000 1.055 138 N CA 0.489 53.548 53.050 0.016 0.000 0.699 138 N CB -1.569 36.931 38.487 0.020 0.000 0.919 138 N HN 0.471 nan 8.380 nan 0.000 0.548 139 F N -1.847 118.141 119.950 0.063 0.000 2.523 139 F HA 0.845 5.372 4.527 0.000 0.000 0.329 139 F C -0.309 175.646 175.800 0.259 0.000 1.061 139 F CA -1.404 56.608 58.000 0.021 0.000 0.967 139 F CB 1.196 40.014 39.000 -0.303 0.000 1.218 139 F HN 0.002 nan 8.300 nan 0.000 0.480 140 Y N 2.359 122.882 120.300 0.372 0.000 2.442 140 Y HA 0.502 5.052 4.550 0.000 0.000 0.330 140 Y C -2.912 173.320 175.900 0.553 0.000 1.100 140 Y CA -2.293 56.064 58.100 0.428 0.000 1.034 140 Y CB 2.482 41.082 38.460 0.232 0.000 1.285 140 Y HN 0.511 nan 8.280 nan 0.000 0.440 141 P HA 0.156 nan 4.420 nan 0.000 0.289 141 P C -0.056 177.236 177.300 -0.014 0.000 1.299 141 P CA -0.158 62.540 63.100 -0.671 0.000 0.766 141 P CB 1.367 32.799 31.700 -0.445 0.000 1.226 142 K N -0.681 119.527 120.400 -0.320 0.000 2.097 142 K HA -0.085 4.236 4.320 0.000 0.000 0.206 142 K C 0.206 176.901 176.600 0.158 0.000 1.049 142 K CA 1.070 57.130 56.287 -0.379 0.000 0.933 142 K CB -0.340 31.582 32.500 -0.963 0.000 0.717 142 K HN 0.409 nan 8.250 nan 0.000 0.442 143 D N 0.857 121.284 120.400 0.045 0.000 2.425 143 D HA 0.119 4.759 4.640 0.000 0.000 0.247 143 D C -0.395 176.018 176.300 0.190 0.000 1.147 143 D CA 0.622 54.668 54.000 0.076 0.000 0.879 143 D CB 0.855 41.636 40.800 -0.032 0.000 1.179 143 D HN 0.199 nan 8.370 nan 0.000 0.456 144 I N 1.783 122.467 120.570 0.189 0.000 2.908 144 I HA 0.210 4.380 4.170 0.000 0.000 0.300 144 I C -1.577 174.591 176.117 0.084 0.000 1.385 144 I CA -0.774 60.585 61.300 0.099 0.000 1.004 144 I CB 2.324 40.215 38.000 -0.180 0.000 1.309 144 I HN 0.126 nan 8.210 nan 0.000 0.449 145 N N 4.463 123.169 118.700 0.012 0.000 2.342 145 N HA 0.691 5.432 4.740 0.000 0.000 0.293 145 N C -1.906 173.577 175.510 -0.046 0.000 1.026 145 N CA -0.369 52.688 53.050 0.012 0.000 0.857 145 N CB 1.959 40.448 38.487 0.004 0.000 1.256 145 N HN 0.288 nan 8.380 nan 0.000 0.484 146 V N 3.178 123.073 119.914 -0.031 0.000 2.487 146 V HA 0.474 4.594 4.120 0.000 0.000 0.298 146 V C -0.368 175.693 176.094 -0.055 0.000 1.028 146 V CA -0.763 61.477 62.300 -0.099 0.000 0.860 146 V CB 1.534 33.288 31.823 -0.117 0.000 0.991 146 V HN 0.619 nan 8.190 nan 0.000 0.427 147 K N 3.312 123.634 120.400 -0.130 0.000 2.270 147 K HA 0.519 4.839 4.320 0.000 0.000 0.255 147 K C -1.630 174.869 176.600 -0.167 0.000 0.936 147 K CA -0.526 55.726 56.287 -0.058 0.000 0.809 147 K CB 2.451 34.920 32.500 -0.052 0.000 1.131 147 K HN 0.564 nan 8.250 nan 0.000 0.427 148 W N 2.298 123.585 121.300 -0.022 0.000 2.520 148 W HA 0.358 5.019 4.660 0.000 0.000 0.323 148 W C -0.138 176.351 176.519 -0.049 0.000 1.062 148 W CA -0.500 56.831 57.345 -0.024 0.000 1.215 148 W CB 1.334 30.791 29.460 -0.004 0.000 1.340 148 W HN 0.166 nan 8.180 nan 0.000 0.516 149 K N 4.232 124.715 120.400 0.139 0.000 2.426 149 K HA 0.562 4.882 4.320 0.000 0.000 0.254 149 K C -1.286 175.289 176.600 -0.041 0.000 0.936 149 K CA -1.001 55.299 56.287 0.021 0.000 0.801 149 K CB 2.040 34.517 32.500 -0.039 0.000 1.139 149 K HN 0.243 nan 8.250 nan 0.000 0.424 150 I N 2.727 123.217 120.570 -0.132 0.000 2.389 150 I HA 0.108 4.278 4.170 0.000 0.000 0.288 150 I C -0.239 175.699 176.117 -0.299 0.000 0.999 150 I CA -0.225 60.868 61.300 -0.346 0.000 1.129 150 I CB 1.481 39.219 38.000 -0.436 0.000 1.288 150 I HN 0.587 nan 8.210 nan 0.000 0.444 151 D N 5.474 125.690 120.400 -0.306 0.000 2.737 151 D HA -0.216 4.424 4.640 0.000 0.000 0.233 151 D C 1.282 177.517 176.300 -0.109 0.000 1.155 151 D CA 1.690 55.595 54.000 -0.158 0.000 0.667 151 D CB -0.936 39.833 40.800 -0.051 0.000 1.060 151 D HN 1.157 nan 8.370 nan 0.000 0.427 152 G N -1.251 107.479 108.800 -0.117 0.000 2.179 152 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 152 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 152 G C 0.329 175.191 174.900 -0.063 0.000 0.977 152 G CA 0.603 45.655 45.100 -0.079 0.000 0.641 152 G HN 0.794 nan 8.290 nan 0.000 0.533 153 S N 0.153 115.810 115.700 -0.072 0.000 2.437 153 S HA 0.523 4.993 4.470 0.000 0.000 0.305 153 S C 0.050 174.626 174.600 -0.040 0.000 1.109 153 S CA -0.276 57.893 58.200 -0.052 0.000 1.099 153 S CB 1.335 64.503 63.200 -0.053 0.000 1.004 153 S HN 0.413 nan 8.310 nan 0.000 0.475 154 E N 3.677 123.867 120.200 -0.017 0.000 2.324 154 E HA 0.134 4.485 4.350 0.000 0.000 0.271 154 E C -0.474 176.135 176.600 0.016 0.000 1.028 154 E CA -0.077 56.330 56.400 0.011 0.000 0.890 154 E CB 0.380 30.087 29.700 0.011 0.000 1.004 154 E HN 0.428 nan 8.360 nan 0.000 0.431 155 R N 3.689 124.215 120.500 0.044 0.000 2.628 155 R HA 0.154 4.494 4.340 0.000 0.000 0.288 155 R C -0.009 176.327 176.300 0.061 0.000 0.980 155 R CA -0.482 55.634 56.100 0.027 0.000 0.891 155 R CB 1.524 31.814 30.300 -0.016 0.000 1.188 155 R HN 0.677 nan 8.270 nan 0.000 0.450 156 Q N 0.591 120.412 119.800 0.035 0.000 2.352 156 Q HA 0.046 4.386 4.340 0.000 0.000 0.212 156 Q C 0.209 176.207 176.000 -0.003 0.000 0.888 156 Q CA -0.021 55.806 55.803 0.041 0.000 0.934 156 Q CB 0.477 29.243 28.738 0.047 0.000 1.093 156 Q HN 0.518 nan 8.270 nan 0.000 0.523 157 N N 0.429 119.115 118.700 -0.023 0.000 2.447 157 N HA -0.027 4.713 4.740 0.000 0.000 0.263 157 N C 0.689 176.152 175.510 -0.078 0.000 1.226 157 N CA 1.318 54.345 53.050 -0.038 0.000 0.906 157 N CB 0.831 39.298 38.487 -0.032 0.000 1.060 157 N HN 0.254 nan 8.380 nan 0.000 0.468 158 G N 0.883 109.642 108.800 -0.069 0.000 2.153 158 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 158 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 158 G C -0.290 174.518 174.900 -0.154 0.000 0.994 158 G CA 0.321 45.362 45.100 -0.097 0.000 0.698 158 G HN 0.614 nan 8.290 nan 0.000 0.521 159 V N 1.147 120.979 119.914 -0.137 0.000 2.407 159 V HA 0.677 4.797 4.120 0.000 0.000 0.278 159 V C 0.058 176.131 176.094 -0.036 0.000 1.037 159 V CA -0.730 61.475 62.300 -0.159 0.000 0.900 159 V CB 1.561 33.328 31.823 -0.094 0.000 0.983 159 V HN 0.222 nan 8.190 nan 0.000 0.459 160 L N 5.448 126.658 121.223 -0.022 0.000 2.385 160 L HA 0.625 4.965 4.340 0.000 0.000 0.273 160 L C -0.254 176.655 176.870 0.065 0.000 0.990 160 L CA -0.481 54.380 54.840 0.035 0.000 0.821 160 L CB 2.061 44.131 42.059 0.019 0.000 1.279 160 L HN 0.562 nan 8.230 nan 0.000 0.412 161 N N 1.317 120.078 118.700 0.102 0.000 2.361 161 N HA 0.580 5.320 4.740 0.000 0.000 0.302 161 N C -1.020 174.567 175.510 0.128 0.000 1.074 161 N CA -0.346 52.740 53.050 0.060 0.000 0.850 161 N CB 2.352 40.872 38.487 0.056 0.000 1.228 161 N HN 0.440 nan 8.380 nan 0.000 0.491 162 S N 1.194 116.914 115.700 0.033 0.000 2.575 162 S HA 0.539 5.010 4.470 0.000 0.000 0.278 162 S C -1.579 173.106 174.600 0.141 0.000 1.139 162 S CA -0.717 57.593 58.200 0.184 0.000 0.954 162 S CB 0.745 64.031 63.200 0.143 0.000 1.054 162 S HN 0.400 nan 8.310 nan 0.000 0.483 163 W N 3.229 124.611 121.300 0.135 0.000 2.627 163 W HA 0.362 5.022 4.660 0.000 0.000 0.339 163 W C 0.578 177.175 176.519 0.130 0.000 1.058 163 W CA -0.705 56.733 57.345 0.154 0.000 1.223 163 W CB 1.961 31.507 29.460 0.143 0.000 1.389 163 W HN 0.761 nan 8.180 nan 0.000 0.541 164 T N -0.949 113.811 114.554 0.343 0.000 2.816 164 T HA 0.200 4.550 4.350 0.000 0.000 0.282 164 T C 0.042 174.910 174.700 0.280 0.000 0.993 164 T CA -0.681 61.554 62.100 0.225 0.000 0.994 164 T CB 1.445 70.376 68.868 0.105 0.000 1.025 164 T HN 0.194 nan 8.240 nan 0.000 0.529 165 D N 0.588 121.087 120.400 0.165 0.000 2.383 165 D HA 0.120 4.760 4.640 0.000 0.000 0.248 165 D C 0.407 176.690 176.300 -0.029 0.000 1.170 165 D CA -0.303 53.778 54.000 0.135 0.000 0.977 165 D CB 0.445 41.289 40.800 0.073 0.000 1.120 165 D HN 0.571 nan 8.370 nan 0.000 0.481 166 Q N 0.797 120.485 119.800 -0.185 0.000 2.320 166 Q HA -0.076 4.264 4.340 0.000 0.000 0.311 166 Q C -0.393 175.466 176.000 -0.235 0.000 1.083 166 Q CA 0.541 56.101 55.803 -0.404 0.000 1.001 166 Q CB 0.144 28.675 28.738 -0.344 0.000 1.074 166 Q HN 0.304 nan 8.270 nan 0.000 0.379 167 D N 0.827 121.075 120.400 -0.254 0.000 2.525 167 D HA -0.084 4.556 4.640 0.000 0.000 0.235 167 D C 1.033 177.232 176.300 -0.169 0.000 1.137 167 D CA 0.576 54.471 54.000 -0.175 0.000 0.868 167 D CB 0.790 41.487 40.800 -0.172 0.000 1.180 167 D HN 0.513 nan 8.370 nan 0.000 0.465 168 S N 3.185 118.819 115.700 -0.110 0.000 2.474 168 S HA -0.165 4.305 4.470 0.000 0.000 0.235 168 S C 1.550 176.093 174.600 -0.094 0.000 0.997 168 S CA 0.811 58.961 58.200 -0.083 0.000 0.949 168 S CB -0.001 63.171 63.200 -0.047 0.000 0.766 168 S HN 0.564 nan 8.310 nan 0.000 0.517 169 K N -0.158 120.175 120.400 -0.111 0.000 2.329 169 K HA 0.143 4.463 4.320 0.000 0.000 0.198 169 K C 1.106 177.612 176.600 -0.156 0.000 1.085 169 K CA 0.697 56.921 56.287 -0.104 0.000 0.961 169 K CB 0.171 32.627 32.500 -0.074 0.000 0.971 169 K HN 0.177 nan 8.250 nan 0.000 0.502 170 D N -0.263 120.023 120.400 -0.190 0.000 2.262 170 D HA 0.074 4.714 4.640 0.000 0.000 0.212 170 D C 0.176 176.263 176.300 -0.355 0.000 0.964 170 D CA 0.618 54.486 54.000 -0.220 0.000 0.875 170 D CB 0.566 41.265 40.800 -0.168 0.000 0.996 170 D HN 0.009 nan 8.370 nan 0.000 0.497 171 S N -1.333 114.112 115.700 -0.424 0.000 3.084 171 S HA -0.174 4.296 4.470 0.000 0.000 0.277 171 S C 0.682 175.037 174.600 -0.409 0.000 1.295 171 S CA 1.046 58.922 58.200 -0.540 0.000 1.170 171 S CB -2.109 60.534 63.200 -0.928 0.000 1.412 171 S HN 0.566 nan 8.310 nan 0.000 0.669 172 T N -1.011 113.357 114.554 -0.310 0.000 2.849 172 T HA 0.702 5.052 4.350 0.000 0.000 0.276 172 T C -0.134 174.295 174.700 -0.453 0.000 0.971 172 T CA -0.531 61.428 62.100 -0.236 0.000 0.949 172 T CB 0.704 69.500 68.868 -0.121 0.000 1.093 172 T HN 0.162 nan 8.240 nan 0.000 0.545 173 Y N -0.539 119.571 120.300 -0.316 0.000 2.457 173 Y HA 0.636 5.187 4.550 0.000 0.000 0.333 173 Y C 0.685 176.169 175.900 -0.693 0.000 1.119 173 Y CA -0.702 57.117 58.100 -0.468 0.000 1.143 173 Y CB 2.227 40.348 38.460 -0.565 0.000 1.230 173 Y HN 0.747 nan 8.280 nan 0.000 0.469 174 S N 2.607 118.220 115.700 -0.144 0.000 2.599 174 S HA 0.818 5.288 4.470 0.000 0.000 0.287 174 S C -1.059 173.610 174.600 0.114 0.000 1.105 174 S CA -0.979 57.221 58.200 -0.001 0.000 0.899 174 S CB 1.846 65.053 63.200 0.011 0.000 1.100 174 S HN 0.627 nan 8.310 nan 0.000 0.482 175 M N 0.250 119.942 119.600 0.154 0.000 2.520 175 M HA 0.756 5.236 4.480 0.000 0.000 0.283 175 M C -1.085 175.228 176.300 0.022 0.000 1.237 175 M CA -0.625 54.600 55.300 -0.125 0.000 0.885 175 M CB 2.141 34.276 32.600 -0.776 0.000 1.727 175 M HN 0.527 nan 8.290 nan 0.000 0.468 176 S N 1.101 116.814 115.700 0.022 0.000 2.537 176 S HA 0.796 5.266 4.470 0.000 0.000 0.301 176 S C -0.746 173.864 174.600 0.018 0.000 1.092 176 S CA -0.647 57.638 58.200 0.142 0.000 1.048 176 S CB 1.857 65.221 63.200 0.272 0.000 1.053 176 S HN 0.831 nan 8.310 nan 0.000 0.501 177 S N 1.363 117.112 115.700 0.082 0.000 2.605 177 S HA 0.663 5.133 4.470 0.000 0.000 0.308 177 S C -1.051 173.712 174.600 0.271 0.000 1.113 177 S CA -0.459 57.863 58.200 0.203 0.000 1.049 177 S CB 0.933 64.334 63.200 0.336 0.000 1.001 177 S HN 0.821 nan 8.310 nan 0.000 0.480 178 T N 5.034 119.648 114.554 0.101 0.000 2.809 178 T HA 0.431 4.782 4.350 0.000 0.000 0.284 178 T C -0.943 173.599 174.700 -0.265 0.000 0.992 178 T CA -0.430 61.643 62.100 -0.045 0.000 0.957 178 T CB 1.105 69.944 68.868 -0.048 0.000 0.942 178 T HN 0.509 nan 8.240 nan 0.000 0.439 179 L N 4.943 125.848 121.223 -0.530 0.000 2.257 179 L HA 0.569 4.909 4.340 0.000 0.000 0.290 179 L C 0.307 176.966 176.870 -0.352 0.000 1.044 179 L CA -0.080 54.352 54.840 -0.679 0.000 0.810 179 L CB 0.563 41.915 42.059 -1.177 0.000 1.193 179 L HN 0.755 nan 8.230 nan 0.000 0.425 180 T N 3.865 118.277 114.554 -0.237 0.000 2.794 180 T HA 0.790 5.140 4.350 0.000 0.000 0.280 180 T C -0.500 174.137 174.700 -0.105 0.000 0.987 180 T CA -0.700 61.310 62.100 -0.149 0.000 0.993 180 T CB 1.154 69.960 68.868 -0.104 0.000 0.939 180 T HN 0.453 nan 8.240 nan 0.000 0.449 181 L N 0.238 121.418 121.223 -0.072 0.000 2.403 181 L HA 0.802 5.142 4.340 0.000 0.000 0.253 181 L C 0.405 177.279 176.870 0.006 0.000 1.045 181 L CA -1.303 53.532 54.840 -0.008 0.000 0.845 181 L CB 0.518 42.612 42.059 0.058 0.000 1.447 181 L HN 0.833 nan 8.230 nan 0.000 0.411 182 T N -3.104 111.474 114.554 0.040 0.000 2.868 182 T HA 0.253 4.603 4.350 0.000 0.000 0.292 182 T C 0.926 175.676 174.700 0.082 0.000 1.028 182 T CA 0.026 62.151 62.100 0.043 0.000 1.059 182 T CB 0.920 69.815 68.868 0.045 0.000 0.991 182 T HN 0.874 nan 8.240 nan 0.000 0.531 183 K N 0.573 121.015 120.400 0.069 0.000 2.063 183 K HA -0.208 4.112 4.320 0.000 0.000 0.208 183 K C 1.464 178.156 176.600 0.153 0.000 1.048 183 K CA 2.024 58.382 56.287 0.117 0.000 0.928 183 K CB -0.356 32.189 32.500 0.074 0.000 0.713 183 K HN 0.638 nan 8.250 nan 0.000 0.442 184 D N 0.442 120.902 120.400 0.099 0.000 2.104 184 D HA -0.185 4.455 4.640 0.000 0.000 0.194 184 D C 1.860 178.220 176.300 0.100 0.000 0.994 184 D CA 1.397 55.445 54.000 0.079 0.000 0.830 184 D CB -0.183 40.648 40.800 0.051 0.000 0.959 184 D HN 0.375 nan 8.370 nan 0.000 0.452 185 E N -0.280 119.999 120.200 0.132 0.000 2.072 185 E HA -0.210 4.140 4.350 0.000 0.000 0.191 185 E C 2.060 178.836 176.600 0.293 0.000 0.985 185 E CA 0.820 57.331 56.400 0.185 0.000 0.801 185 E CB -0.572 29.229 29.700 0.169 0.000 0.750 185 E HN 0.348 nan 8.360 nan 0.000 0.452 186 Y N 1.563 121.958 120.300 0.157 0.000 2.151 186 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 186 Y C 1.586 177.626 175.900 0.234 0.000 1.166 186 Y CA 2.334 60.553 58.100 0.198 0.000 1.163 186 Y CB -0.159 38.333 38.460 0.053 0.000 0.974 186 Y HN 0.165 nan 8.280 nan 0.000 0.511 187 E N -0.508 119.720 120.200 0.046 0.000 2.482 187 E HA -0.064 4.286 4.350 0.000 0.000 0.196 187 E C 1.778 178.332 176.600 -0.077 0.000 1.047 187 E CA 0.109 56.470 56.400 -0.066 0.000 0.869 187 E CB -0.006 29.705 29.700 0.020 0.000 0.836 187 E HN 0.472 nan 8.360 nan 0.000 0.520 188 R N 0.118 120.573 120.500 -0.074 0.000 2.317 188 R HA 0.102 4.443 4.340 0.000 0.000 0.208 188 R C 0.210 176.195 176.300 -0.525 0.000 0.914 188 R CA 0.321 56.267 56.100 -0.256 0.000 1.060 188 R CB 0.377 30.509 30.300 -0.281 0.000 1.015 188 R HN 0.146 nan 8.270 nan 0.000 0.498 189 H N -1.835 117.202 119.070 -0.055 0.000 2.928 189 H HA 0.154 4.710 4.556 0.000 0.000 0.371 189 H C -0.100 175.137 175.328 -0.151 0.000 1.186 189 H CA -0.665 55.301 56.048 -0.137 0.000 1.134 189 H CB 2.182 31.811 29.762 -0.221 0.000 1.824 189 H HN -0.147 nan 8.280 nan 0.000 0.554 190 N N -0.038 118.602 118.700 -0.100 0.000 2.606 190 N HA -0.064 4.676 4.740 0.000 0.000 0.208 190 N C -0.005 175.435 175.510 -0.117 0.000 1.046 190 N CA 0.320 53.332 53.050 -0.064 0.000 0.891 190 N CB 0.731 39.189 38.487 -0.048 0.000 1.344 190 N HN 0.355 nan 8.380 nan 0.000 0.437 191 S N -0.260 115.269 115.700 -0.285 0.000 2.442 191 S HA 0.444 4.914 4.470 0.000 0.000 0.297 191 S C -1.579 172.665 174.600 -0.594 0.000 1.131 191 S CA -0.467 57.548 58.200 -0.308 0.000 1.092 191 S CB -0.001 63.082 63.200 -0.194 0.000 0.998 191 S HN 0.204 nan 8.310 nan 0.000 0.478 192 Y N 2.483 122.518 120.300 -0.443 0.000 2.331 192 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 192 Y C 0.413 176.136 175.900 -0.295 0.000 0.960 192 Y CA -0.627 57.246 58.100 -0.378 0.000 1.130 192 Y CB 2.361 40.413 38.460 -0.679 0.000 1.164 192 Y HN 0.513 nan 8.280 nan 0.000 0.458 193 T N 2.668 117.220 114.554 -0.004 0.000 2.881 193 T HA 0.313 4.663 4.350 0.000 0.000 0.290 193 T C -1.317 173.219 174.700 -0.273 0.000 1.000 193 T CA -0.547 61.489 62.100 -0.107 0.000 0.978 193 T CB 1.182 69.982 68.868 -0.113 0.000 0.997 193 T HN 0.715 nan 8.240 nan 0.000 0.443 194 c N 3.705 122.027 118.600 -0.463 0.000 2.281 194 c HA 0.676 5.246 4.570 0.000 0.000 0.325 194 c C -0.104 173.726 174.090 -0.435 0.000 1.282 194 c CA -0.419 55.435 56.329 -0.792 0.000 1.640 194 c CB -0.485 41.506 42.510 -0.865 0.000 2.288 194 c HN 1.022 nan 8.230 nan 0.000 0.507 195 E N 4.076 124.042 120.200 -0.390 0.000 2.216 195 E HA 0.649 4.999 4.350 0.000 0.000 0.260 195 E C -0.887 175.587 176.600 -0.209 0.000 0.880 195 E CA -0.299 55.961 56.400 -0.234 0.000 0.765 195 E CB 1.548 31.147 29.700 -0.168 0.000 1.174 195 E HN 0.889 nan 8.360 nan 0.000 0.417 196 A N 3.590 126.305 122.820 -0.174 0.000 2.288 196 A HA 0.570 4.890 4.320 0.000 0.000 0.320 196 A C -0.524 177.001 177.584 -0.098 0.000 1.217 196 A CA -0.500 51.442 52.037 -0.158 0.000 0.840 196 A CB 1.451 20.336 19.000 -0.192 0.000 1.179 196 A HN 0.549 nan 8.150 nan 0.000 0.504 197 T N 2.130 116.642 114.554 -0.071 0.000 2.792 197 T HA 0.593 4.943 4.350 0.000 0.000 0.280 197 T C -0.848 173.865 174.700 0.021 0.000 0.990 197 T CA -0.041 62.044 62.100 -0.025 0.000 0.960 197 T CB 0.749 69.600 68.868 -0.028 0.000 0.939 197 T HN 0.804 nan 8.240 nan 0.000 0.439 198 H N 1.053 120.074 119.070 -0.082 0.000 2.961 198 H HA 0.371 4.927 4.556 0.000 0.000 0.371 198 H C 0.972 176.286 175.328 -0.023 0.000 1.190 198 H CA -1.000 55.005 56.048 -0.071 0.000 1.138 198 H CB 1.541 31.241 29.762 -0.103 0.000 1.816 198 H HN 0.518 nan 8.280 nan 0.000 0.551 199 K N 0.675 120.761 120.400 -0.524 0.000 2.360 199 K HA -0.120 4.200 4.320 0.000 0.000 0.201 199 K C 0.789 177.304 176.600 -0.141 0.000 1.046 199 K CA 1.833 57.948 56.287 -0.286 0.000 0.945 199 K CB -0.141 32.185 32.500 -0.289 0.000 0.750 199 K HN 0.608 nan 8.250 nan 0.000 0.464 200 T N -2.233 112.286 114.554 -0.058 0.000 3.007 200 T HA -0.034 4.316 4.350 0.000 0.000 0.270 200 T C 0.862 175.604 174.700 0.071 0.000 1.107 200 T CA 0.460 62.622 62.100 0.103 0.000 1.118 200 T CB 0.056 69.094 68.868 0.284 0.000 0.889 200 T HN 0.193 nan 8.240 nan 0.000 0.506 201 S N 0.012 115.742 115.700 0.049 0.000 2.537 201 S HA 0.454 4.924 4.470 0.000 0.000 0.270 201 S C 0.906 175.510 174.600 0.008 0.000 1.142 201 S CA -0.158 58.059 58.200 0.029 0.000 0.870 201 S CB 1.692 64.914 63.200 0.036 0.000 1.112 201 S HN 0.355 nan 8.310 nan 0.000 0.466 202 T N 0.382 114.937 114.554 0.001 0.000 3.055 202 T HA 0.170 4.520 4.350 0.000 0.000 0.265 202 T C 0.640 175.335 174.700 -0.008 0.000 1.111 202 T CA 0.284 62.380 62.100 -0.007 0.000 1.118 202 T CB -0.187 68.676 68.868 -0.008 0.000 0.909 202 T HN 0.350 nan 8.240 nan 0.000 0.501 203 S N 3.575 119.273 115.700 -0.004 0.000 2.489 203 S HA 0.458 4.929 4.470 0.000 0.000 0.277 203 S C -2.404 172.189 174.600 -0.012 0.000 1.230 203 S CA -1.061 57.134 58.200 -0.009 0.000 1.053 203 S CB 0.929 64.125 63.200 -0.006 0.000 0.955 203 S HN 0.298 nan 8.310 nan 0.000 0.488 204 P HA 0.268 nan 4.420 nan 0.000 0.272 204 P C -0.762 176.513 177.300 -0.042 0.000 1.223 204 P CA -0.350 62.728 63.100 -0.037 0.000 0.784 204 P CB 0.356 32.027 31.700 -0.049 0.000 0.923 205 I N 1.596 122.132 120.570 -0.055 0.000 2.304 205 I HA 0.192 4.362 4.170 0.000 0.000 0.291 205 I C -0.305 175.760 176.117 -0.087 0.000 1.018 205 I CA -0.495 60.769 61.300 -0.060 0.000 1.260 205 I CB 0.957 38.922 38.000 -0.059 0.000 1.390 205 I HN -0.049 nan 8.210 nan 0.000 0.475 206 V N 7.094 126.962 119.914 -0.077 0.000 2.417 206 V HA 0.476 4.596 4.120 0.000 0.000 0.291 206 V C -0.056 175.986 176.094 -0.087 0.000 1.024 206 V CA -0.777 61.466 62.300 -0.094 0.000 0.861 206 V CB 1.489 33.267 31.823 -0.076 0.000 0.985 206 V HN 0.516 nan 8.190 nan 0.000 0.436 207 K N 2.778 123.111 120.400 -0.112 0.000 2.345 207 K HA 0.779 5.099 4.320 0.000 0.000 0.255 207 K C -0.830 175.733 176.600 -0.060 0.000 0.934 207 K CA -0.409 55.830 56.287 -0.080 0.000 0.801 207 K CB 2.289 34.733 32.500 -0.092 0.000 1.137 207 K HN 0.668 nan 8.250 nan 0.000 0.424 208 S N 1.540 117.239 115.700 -0.001 0.000 2.595 208 S HA 0.798 5.268 4.470 0.000 0.000 0.281 208 S C -1.184 173.508 174.600 0.153 0.000 1.117 208 S CA -0.843 57.364 58.200 0.013 0.000 0.873 208 S CB 1.164 64.345 63.200 -0.032 0.000 1.108 208 S HN 0.507 nan 8.310 nan 0.000 0.477 209 F N -0.438 119.567 119.950 0.091 0.000 2.645 209 F HA 0.755 5.282 4.527 0.000 0.000 0.310 209 F C -1.241 174.652 175.800 0.156 0.000 1.102 209 F CA -1.047 57.013 58.000 0.100 0.000 0.952 209 F CB 0.914 39.970 39.000 0.093 0.000 1.326 209 F HN 0.366 nan 8.300 nan 0.000 0.456 210 N N 1.797 120.666 118.700 0.281 0.000 2.408 210 N HA 0.389 5.130 4.740 0.000 0.000 0.280 210 N C -0.472 175.272 175.510 0.389 0.000 1.002 210 N CA -0.796 52.375 53.050 0.202 0.000 0.907 210 N CB 1.614 40.167 38.487 0.110 0.000 1.161 210 N HN 0.752 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.718 120.500 0.363 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.292 56.100 0.320 0.000 0.921 211 R CB 0.000 30.340 30.300 0.067 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535