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 2plc_1_A DATA FIRST_RESID 21 DATA SEQUENCE VTTKQWMSAL PDTTNLAALS IPGTHDTMSY NGDITWTLTK PLAQTQTMSL DATA SEQUENCE YQQLEAGIRY IDIRAKDNLN IYHGPIFLNA SLSGVLETIT QFLKKNPKET DATA SEQUENCE IIMRLKDEQN SNDSFDYRIQ PLINIYKDYF YTTPRTDTSN KIPTLKDVRG DATA SEQUENCE KILLLSENHT KKPLVINSRK FGMQFGAPNQ VIQDDYNGPS VKTKFKEIVQ DATA SEQUENCE TAYQASKADN KLFLNHISAT SLTFTPRQYA AALNNKVEQF VLNLTSEKVR DATA SEQUENCE GLGILIMDFP EKQTIKNIIK NNKF 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.063 176.094 -0.052 0.000 1.182 21 V CA 0.000 62.235 62.300 -0.109 0.000 1.235 21 V CB 0.000 31.739 31.823 -0.140 0.000 1.184 22 T N -1.643 112.916 114.554 0.009 0.000 2.919 22 T HA 0.273 4.623 4.350 0.001 0.000 0.302 22 T C 1.326 176.097 174.700 0.117 0.000 1.031 22 T CA 0.396 62.522 62.100 0.043 0.000 1.127 22 T CB 1.166 70.064 68.868 0.050 0.000 0.952 22 T HN 1.267 nan 8.240 nan 0.000 0.540 23 T N -0.468 114.149 114.554 0.104 0.000 2.962 23 T HA -0.089 4.261 4.350 0.001 0.000 0.270 23 T C 1.616 176.512 174.700 0.327 0.000 1.088 23 T CA 0.815 63.022 62.100 0.179 0.000 1.127 23 T CB -0.300 68.601 68.868 0.054 0.000 0.883 23 T HN 0.721 nan 8.240 nan 0.000 0.493 24 K N 1.025 121.557 120.400 0.220 0.000 2.211 24 K HA 0.008 4.328 4.320 0.001 0.000 0.203 24 K C 1.263 177.995 176.600 0.221 0.000 1.050 24 K CA 0.923 57.355 56.287 0.242 0.000 0.945 24 K CB 0.128 32.717 32.500 0.148 0.000 0.732 24 K HN 0.449 nan 8.250 nan 0.000 0.451 25 Q N -0.305 119.602 119.800 0.179 0.000 2.248 25 Q HA 0.043 4.383 4.340 0.001 0.000 0.324 25 Q C 0.246 176.328 176.000 0.137 0.000 0.867 25 Q CA -0.489 55.364 55.803 0.084 0.000 1.101 25 Q CB 0.439 29.189 28.738 0.021 0.000 1.328 25 Q HN 0.416 nan 8.270 nan 0.000 0.408 26 W N -0.126 121.230 121.300 0.094 0.000 2.388 26 W HA -0.086 4.575 4.660 0.001 0.000 0.294 26 W C 0.893 177.553 176.519 0.236 0.000 1.212 26 W CA 0.615 58.044 57.345 0.140 0.000 1.271 26 W CB -0.577 28.970 29.460 0.145 0.000 1.126 26 W HN 0.199 nan 8.180 nan 0.000 0.535 27 M N 2.049 121.361 119.600 -0.480 0.000 2.319 27 M HA -0.148 4.332 4.480 0.001 0.000 0.265 27 M C 2.487 178.697 176.300 -0.150 0.000 1.068 27 M CA 2.106 57.111 55.300 -0.492 0.000 1.118 27 M CB -0.584 31.553 32.600 -0.772 0.000 1.395 27 M HN 0.078 nan 8.290 nan 0.000 0.435 28 S N 0.766 116.419 115.700 -0.079 0.000 2.419 28 S HA -0.040 4.430 4.470 0.001 0.000 0.233 28 S C 1.839 176.465 174.600 0.043 0.000 1.016 28 S CA 0.957 59.142 58.200 -0.026 0.000 0.974 28 S CB -0.468 62.719 63.200 -0.022 0.000 0.786 28 S HN 0.462 nan 8.310 nan 0.000 0.492 29 A N 0.599 123.502 122.820 0.139 0.000 2.259 29 A HA 0.523 4.843 4.320 0.001 0.000 0.208 29 A C 0.690 178.416 177.584 0.237 0.000 1.201 29 A CA -0.203 51.967 52.037 0.222 0.000 0.824 29 A CB -0.340 18.849 19.000 0.315 0.000 0.838 29 A HN 0.540 nan 8.150 nan 0.000 0.485 30 L N 0.029 121.316 121.223 0.107 0.000 2.375 30 L HA 0.382 4.722 4.340 0.001 0.000 0.268 30 L C -2.402 174.455 176.870 -0.022 0.000 1.058 30 L CA -2.408 52.423 54.840 -0.015 0.000 0.803 30 L CB 1.213 43.215 42.059 -0.094 0.000 1.212 30 L HN -0.024 nan 8.230 nan 0.000 0.451 31 P HA 0.075 nan 4.420 nan 0.000 0.271 31 P C -0.524 176.754 177.300 -0.037 0.000 1.216 31 P CA -0.162 62.920 63.100 -0.029 0.000 0.776 31 P CB 0.625 32.305 31.700 -0.033 0.000 0.881 32 D N 0.254 120.638 120.400 -0.028 0.000 2.218 32 D HA -0.132 4.508 4.640 0.001 0.000 0.204 32 D C 1.642 177.923 176.300 -0.032 0.000 0.976 32 D CA 1.577 55.559 54.000 -0.031 0.000 0.853 32 D CB -0.317 40.470 40.800 -0.021 0.000 0.939 32 D HN 0.455 nan 8.370 nan 0.000 0.481 33 T N -3.134 111.404 114.554 -0.028 0.000 3.088 33 T HA 0.009 4.360 4.350 0.001 0.000 0.259 33 T C 0.971 175.652 174.700 -0.032 0.000 1.122 33 T CA 0.032 62.116 62.100 -0.026 0.000 1.095 33 T CB -0.320 68.536 68.868 -0.020 0.000 0.930 33 T HN -0.147 nan 8.240 nan 0.000 0.508 34 T N 4.020 118.549 114.554 -0.042 0.000 2.888 34 T HA 0.124 4.474 4.350 0.001 0.000 0.301 34 T C 0.148 174.820 174.700 -0.047 0.000 1.001 34 T CA -0.432 61.639 62.100 -0.048 0.000 1.147 34 T CB 0.419 69.249 68.868 -0.064 0.000 0.931 34 T HN 0.377 nan 8.240 nan 0.000 0.541 35 N N 1.886 120.563 118.700 -0.039 0.000 2.530 35 N HA 0.083 4.823 4.740 0.001 0.000 0.277 35 N C 0.928 176.418 175.510 -0.034 0.000 1.168 35 N CA -0.614 52.414 53.050 -0.036 0.000 0.979 35 N CB 0.952 39.425 38.487 -0.024 0.000 1.141 35 N HN 0.341 nan 8.380 nan 0.000 0.459 36 L N 3.658 124.857 121.223 -0.040 0.000 2.131 36 L HA -0.064 4.276 4.340 0.001 0.000 0.210 36 L C 2.240 179.114 176.870 0.007 0.000 1.092 36 L CA 1.532 56.357 54.840 -0.026 0.000 0.759 36 L CB -0.796 41.237 42.059 -0.043 0.000 0.903 36 L HN 0.780 nan 8.230 nan 0.000 0.435 37 A N -1.329 121.498 122.820 0.011 0.000 2.119 37 A HA 0.144 4.465 4.320 0.001 0.000 0.217 37 A C 2.115 179.713 177.584 0.024 0.000 1.153 37 A CA 0.997 53.058 52.037 0.041 0.000 0.692 37 A CB -0.610 18.421 19.000 0.052 0.000 0.799 37 A HN 0.350 nan 8.150 nan 0.000 0.458 38 A N -0.707 122.113 122.820 0.000 0.000 2.302 38 A HA 0.550 4.870 4.320 0.001 0.000 0.219 38 A C 0.561 178.134 177.584 -0.018 0.000 1.243 38 A CA -0.106 51.920 52.037 -0.019 0.000 0.856 38 A CB -0.291 18.692 19.000 -0.029 0.000 0.893 38 A HN 0.406 nan 8.150 nan 0.000 0.491 39 L N -0.879 120.350 121.223 0.010 0.000 2.313 39 L HA 0.465 4.806 4.340 0.001 0.000 0.268 39 L C -0.147 176.755 176.870 0.052 0.000 1.010 39 L CA -0.684 54.181 54.840 0.041 0.000 0.814 39 L CB 2.039 44.153 42.059 0.092 0.000 1.304 39 L HN -0.039 nan 8.230 nan 0.000 0.441 40 S N 2.013 117.756 115.700 0.072 0.000 2.461 40 S HA 0.605 5.076 4.470 0.001 0.000 0.322 40 S C -0.433 174.230 174.600 0.104 0.000 1.063 40 S CA -0.384 57.844 58.200 0.046 0.000 1.120 40 S CB 0.359 63.558 63.200 -0.001 0.000 0.968 40 S HN 0.279 nan 8.310 nan 0.000 0.467 41 I N 4.777 125.420 120.570 0.121 0.000 2.433 41 I HA 0.396 4.566 4.170 0.001 0.000 0.292 41 I C -2.608 173.579 176.117 0.115 0.000 1.001 41 I CA -2.720 58.703 61.300 0.205 0.000 1.119 41 I CB 2.225 40.373 38.000 0.247 0.000 1.289 41 I HN 0.286 nan 8.210 nan 0.000 0.438 42 P HA 0.347 nan 4.420 nan 0.000 0.285 42 P C -0.373 177.018 177.300 0.153 0.000 1.259 42 P CA -0.219 62.925 63.100 0.073 0.000 0.794 42 P CB 1.341 33.045 31.700 0.007 0.000 0.940 43 G N 0.951 109.840 108.800 0.148 0.000 2.694 43 G HA2 0.699 4.660 3.960 0.001 0.000 0.290 43 G HA3 0.699 4.660 3.960 0.001 0.000 0.290 43 G C -1.331 173.711 174.900 0.237 0.000 1.386 43 G CA -0.715 44.558 45.100 0.289 0.000 0.872 43 G HN 0.488 nan 8.290 nan 0.000 0.475 44 T N -2.204 112.512 114.554 0.271 0.000 2.863 44 T HA 0.543 4.893 4.350 0.001 0.000 0.285 44 T C -0.562 174.290 174.700 0.254 0.000 1.009 44 T CA -0.731 61.479 62.100 0.184 0.000 0.989 44 T CB 1.771 70.681 68.868 0.070 0.000 1.004 44 T HN 0.687 nan 8.240 nan 0.000 0.455 45 H N 2.220 121.379 119.070 0.147 0.000 2.527 45 H HA 0.204 4.760 4.556 0.000 0.000 0.321 45 H C -0.220 175.163 175.328 0.092 0.000 1.087 45 H CA 0.096 56.248 56.048 0.175 0.000 1.337 45 H CB 0.663 30.546 29.762 0.201 0.000 1.440 45 H HN 0.870 nan 8.280 nan 0.000 0.490 46 D N 3.978 124.132 120.400 -0.409 0.000 2.735 46 D HA -0.161 4.480 4.640 0.001 0.000 0.235 46 D C 0.954 177.171 176.300 -0.138 0.000 1.175 46 D CA 1.159 54.954 54.000 -0.342 0.000 0.683 46 D CB -0.878 39.626 40.800 -0.492 0.000 1.008 46 D HN 0.816 nan 8.370 nan 0.000 0.416 47 T N -0.159 114.350 114.554 -0.074 0.000 2.653 47 T HA -0.262 4.088 4.350 0.001 0.000 0.267 47 T C 1.866 176.614 174.700 0.079 0.000 1.037 47 T CA 1.718 63.811 62.100 -0.011 0.000 1.159 47 T CB -0.088 68.758 68.868 -0.037 0.000 0.859 47 T HN 0.334 nan 8.240 nan 0.000 0.449 48 M N 0.896 120.492 119.600 -0.007 0.000 2.595 48 M HA 0.219 4.699 4.480 0.001 0.000 0.248 48 M C 1.593 177.654 176.300 -0.398 0.000 1.119 48 M CA 0.248 55.464 55.300 -0.140 0.000 1.079 48 M CB -0.966 31.509 32.600 -0.209 0.000 1.472 48 M HN 0.051 nan 8.290 nan 0.000 0.501 49 S N 1.263 116.867 115.700 -0.160 0.000 4.069 49 S HA 0.077 4.548 4.470 0.001 0.000 0.192 49 S C 0.376 174.979 174.600 0.005 0.000 1.441 49 S CA -0.330 57.796 58.200 -0.123 0.000 0.994 49 S CB -0.775 62.458 63.200 0.055 0.000 1.456 49 S HN 0.510 nan 8.310 nan 0.000 0.458 50 Y N 0.333 120.504 120.300 -0.215 0.000 2.610 50 Y HA 0.596 5.147 4.550 0.001 0.000 0.254 50 Y C -0.010 175.572 175.900 -0.530 0.000 1.110 50 Y CA -1.085 56.937 58.100 -0.130 0.000 1.238 50 Y CB -0.114 38.284 38.460 -0.104 0.000 1.322 50 Y HN 0.395 nan 8.280 nan 0.000 0.547 51 N N -0.170 117.668 118.700 -1.436 0.000 2.961 51 N HA 0.634 5.374 4.740 0.001 0.000 0.245 51 N C -0.762 173.633 175.510 -1.858 0.000 1.404 51 N CA 0.282 52.360 53.050 -1.619 0.000 0.880 51 N CB 1.879 39.835 38.487 -0.885 0.000 1.461 51 N HN 0.565 nan 8.380 nan 0.000 0.510 52 G N -0.011 107.992 108.800 -1.329 0.000 2.340 52 G HA2 0.306 4.267 3.960 0.001 0.000 0.299 52 G HA3 0.306 4.267 3.960 0.001 0.000 0.299 52 G C -1.572 173.141 174.900 -0.312 0.000 1.291 52 G CA -0.191 44.405 45.100 -0.840 0.000 0.841 52 G HN 0.780 nan 8.290 nan 0.000 0.500 53 D N -0.901 119.424 120.400 -0.125 0.000 2.398 53 D HA 0.297 4.938 4.640 0.001 0.000 0.264 53 D C 1.721 178.103 176.300 0.136 0.000 1.263 53 D CA -0.537 53.486 54.000 0.039 0.000 1.037 53 D CB 0.419 41.303 40.800 0.141 0.000 1.101 53 D HN 0.362 nan 8.370 nan 0.000 0.551 54 I N -0.609 120.032 120.570 0.117 0.000 2.335 54 I HA -0.230 3.940 4.170 0.001 0.000 0.251 54 I C 1.886 178.072 176.117 0.115 0.000 1.129 54 I CA 1.763 63.128 61.300 0.109 0.000 1.402 54 I CB -0.683 37.364 38.000 0.079 0.000 1.069 54 I HN 0.472 nan 8.210 nan 0.000 0.424 55 T N -0.988 113.644 114.554 0.129 0.000 2.867 55 T HA -0.220 4.130 4.350 0.001 0.000 0.268 55 T C 1.384 176.152 174.700 0.114 0.000 1.057 55 T CA 1.480 63.647 62.100 0.111 0.000 1.136 55 T CB -0.541 68.403 68.868 0.127 0.000 0.874 55 T HN 0.634 nan 8.240 nan 0.000 0.466 56 W N 2.359 123.642 121.300 -0.029 0.000 2.381 56 W HA -0.186 4.474 4.660 0.000 0.000 0.301 56 W C 2.588 179.075 176.519 -0.054 0.000 1.205 56 W CA 1.815 59.118 57.345 -0.070 0.000 1.285 56 W CB -0.581 28.808 29.460 -0.118 0.000 1.133 56 W HN 0.312 nan 8.180 nan 0.000 0.521 57 T N -1.280 113.345 114.554 0.118 0.000 2.821 57 T HA -0.208 4.142 4.350 0.001 0.000 0.267 57 T C 1.921 176.547 174.700 -0.124 0.000 1.046 57 T CA 1.615 63.695 62.100 -0.033 0.000 1.139 57 T CB -0.846 68.086 68.868 0.106 0.000 0.871 57 T HN 0.254 nan 8.240 nan 0.000 0.454 58 L N 1.766 122.952 121.223 -0.062 0.000 2.141 58 L HA 0.041 4.382 4.340 0.001 0.000 0.209 58 L C 2.700 179.509 176.870 -0.102 0.000 1.094 58 L CA 1.530 56.334 54.840 -0.059 0.000 0.763 58 L CB -0.682 41.369 42.059 -0.013 0.000 0.908 58 L HN 0.538 nan 8.230 nan 0.000 0.437 59 T N -4.666 109.795 114.554 -0.155 0.000 3.174 59 T HA 0.092 4.442 4.350 0.001 0.000 0.269 59 T C 1.343 175.853 174.700 -0.316 0.000 1.017 59 T CA -0.394 61.604 62.100 -0.171 0.000 0.899 59 T CB 0.353 69.155 68.868 -0.110 0.000 1.077 59 T HN 0.067 nan 8.240 nan 0.000 0.552 60 K N 2.462 122.582 120.400 -0.466 0.000 2.049 60 K HA -0.123 4.198 4.320 0.001 0.000 0.219 60 K C -0.547 175.805 176.600 -0.414 0.000 1.056 60 K CA 2.323 58.190 56.287 -0.700 0.000 0.946 60 K CB -0.849 31.253 32.500 -0.662 0.000 0.723 60 K HN 0.330 nan 8.250 nan 0.000 0.453 61 P HA -0.164 nan 4.420 nan 0.000 0.221 61 P C 1.063 178.323 177.300 -0.067 0.000 1.145 61 P CA 1.442 64.467 63.100 -0.124 0.000 0.795 61 P CB 0.028 31.668 31.700 -0.100 0.000 0.775 62 L N -1.541 119.628 121.223 -0.090 0.000 2.357 62 L HA 0.203 4.544 4.340 0.001 0.000 0.211 62 L C 2.663 179.512 176.870 -0.035 0.000 1.075 62 L CA 0.923 55.753 54.840 -0.017 0.000 0.830 62 L CB -0.837 41.222 42.059 0.000 0.000 0.996 62 L HN -0.136 nan 8.230 nan 0.000 0.467 63 A N -0.782 121.917 122.820 -0.202 0.000 1.943 63 A HA -0.054 4.267 4.320 0.001 0.000 0.213 63 A C 1.350 178.793 177.584 -0.235 0.000 1.181 63 A CA 0.182 51.989 52.037 -0.384 0.000 0.653 63 A CB -0.191 18.486 19.000 -0.538 0.000 0.833 63 A HN 0.340 nan 8.150 nan 0.000 0.451 64 Q N 0.580 120.284 119.800 -0.160 0.000 2.337 64 Q HA 0.212 4.552 4.340 0.001 0.000 0.270 64 Q C 0.698 176.748 176.000 0.084 0.000 1.002 64 Q CA 0.925 56.793 55.803 0.109 0.000 0.888 64 Q CB 0.521 29.348 28.738 0.148 0.000 1.222 64 Q HN 0.458 nan 8.270 nan 0.000 0.400 65 T N -0.061 114.419 114.554 -0.123 0.000 3.009 65 T HA 0.239 4.590 4.350 0.001 0.000 0.267 65 T C 0.065 174.148 174.700 -1.028 0.000 0.942 65 T CA -0.359 61.458 62.100 -0.471 0.000 0.883 65 T CB 0.641 69.425 68.868 -0.141 0.000 1.192 65 T HN 0.471 nan 8.240 nan 0.000 0.524 66 Q N 0.860 120.289 119.800 -0.620 0.000 2.501 66 Q HA 0.520 4.860 4.340 0.001 0.000 0.288 66 Q C 0.115 176.115 176.000 0.000 0.000 1.051 66 Q CA -0.203 55.372 55.803 -0.380 0.000 0.788 66 Q CB 1.902 30.588 28.738 -0.087 0.000 1.469 66 Q HN 0.320 nan 8.270 nan 0.000 0.416 67 T N -4.130 110.474 114.554 0.083 0.000 2.964 67 T HA 0.357 4.707 4.350 0.001 0.000 0.250 67 T C 0.835 175.518 174.700 -0.028 0.000 0.982 67 T CA 0.001 62.197 62.100 0.161 0.000 0.959 67 T CB 0.439 69.447 68.868 0.234 0.000 1.141 67 T HN 0.333 nan 8.240 nan 0.000 0.494 68 M N 3.498 123.014 119.600 -0.140 0.000 2.235 68 M HA 0.453 4.934 4.480 0.001 0.000 0.351 68 M C 0.570 176.450 176.300 -0.700 0.000 1.178 68 M CA -0.675 54.457 55.300 -0.280 0.000 1.143 68 M CB 1.457 33.946 32.600 -0.186 0.000 1.530 68 M HN 0.387 nan 8.290 nan 0.000 0.461 69 S N 1.901 117.154 115.700 -0.745 0.000 2.624 69 S HA 0.137 4.608 4.470 0.001 0.000 0.263 69 S C 0.814 175.065 174.600 -0.583 0.000 1.287 69 S CA -0.825 56.691 58.200 -1.139 0.000 0.990 69 S CB 0.731 63.670 63.200 -0.434 0.000 0.950 69 S HN 0.748 nan 8.310 nan 0.000 0.561 70 L N 0.734 121.776 121.223 -0.301 0.000 2.013 70 L HA -0.103 4.238 4.340 0.001 0.000 0.212 70 L C 2.190 178.982 176.870 -0.131 0.000 1.073 70 L CA 2.079 56.856 54.840 -0.105 0.000 0.753 70 L CB -1.506 40.571 42.059 0.030 0.000 0.890 70 L HN 0.877 nan 8.230 nan 0.000 0.432 71 Y N 0.119 120.322 120.300 -0.163 0.000 2.224 71 Y HA -0.248 4.302 4.550 0.000 0.000 0.289 71 Y C 2.592 178.401 175.900 -0.152 0.000 1.146 71 Y CA 2.073 60.087 58.100 -0.143 0.000 1.182 71 Y CB -0.219 38.199 38.460 -0.070 0.000 0.983 71 Y HN 0.431 nan 8.280 nan 0.000 0.524 72 Q N -0.481 119.207 119.800 -0.185 0.000 2.119 72 Q HA -0.233 4.107 4.340 0.001 0.000 0.201 72 Q C 2.175 178.026 176.000 -0.248 0.000 0.972 72 Q CA 1.682 57.363 55.803 -0.204 0.000 0.847 72 Q CB -0.204 28.452 28.738 -0.136 0.000 0.903 72 Q HN 0.633 nan 8.270 nan 0.000 0.433 73 Q N 0.415 120.062 119.800 -0.254 0.000 2.084 73 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 73 Q C 2.194 178.038 176.000 -0.260 0.000 0.978 73 Q CA 1.007 56.684 55.803 -0.210 0.000 0.844 73 Q CB -0.072 28.557 28.738 -0.181 0.000 0.898 73 Q HN 0.385 nan 8.270 nan 0.000 0.426 74 L N 0.605 121.561 121.223 -0.445 0.000 2.017 74 L HA -0.188 4.152 4.340 0.001 0.000 0.208 74 L C 2.186 178.734 176.870 -0.537 0.000 1.073 74 L CA 1.207 55.620 54.840 -0.711 0.000 0.745 74 L CB -0.457 40.788 42.059 -1.357 0.000 0.894 74 L HN 0.255 nan 8.230 nan 0.000 0.432 75 E N 0.172 120.094 120.200 -0.464 0.000 2.268 75 E HA -0.160 4.191 4.350 0.001 0.000 0.195 75 E C 2.063 178.634 176.600 -0.050 0.000 0.995 75 E CA 0.970 57.277 56.400 -0.155 0.000 0.836 75 E CB -0.024 29.551 29.700 -0.209 0.000 0.763 75 E HN 0.481 nan 8.360 nan 0.000 0.491 76 A N 0.083 122.848 122.820 -0.093 0.000 2.208 76 A HA 0.205 4.526 4.320 0.001 0.000 0.209 76 A C 1.750 179.332 177.584 -0.005 0.000 1.161 76 A CA 1.043 53.053 52.037 -0.044 0.000 0.782 76 A CB 0.056 19.017 19.000 -0.064 0.000 0.816 76 A HN 0.345 nan 8.150 nan 0.000 0.477 77 G N -1.376 107.460 108.800 0.060 0.000 2.211 77 G HA2 -0.137 3.824 3.960 0.001 0.000 0.201 77 G HA3 -0.137 3.824 3.960 0.001 0.000 0.201 77 G C 0.017 175.070 174.900 0.255 0.000 0.997 77 G CA -0.106 45.112 45.100 0.196 0.000 0.652 77 G HN 0.233 nan 8.290 nan 0.000 0.500 78 I N 1.291 121.915 120.570 0.090 0.000 2.668 78 I HA 0.237 4.408 4.170 0.001 0.000 0.285 78 I C 1.251 177.448 176.117 0.133 0.000 1.168 78 I CA 0.487 61.844 61.300 0.094 0.000 1.424 78 I CB 0.895 38.895 38.000 0.000 0.000 1.377 78 I HN 0.093 nan 8.210 nan 0.000 0.560 79 R N 5.199 125.838 120.500 0.231 0.000 2.509 79 R HA 0.128 4.468 4.340 0.001 0.000 0.297 79 R C -0.732 175.682 176.300 0.189 0.000 0.951 79 R CA -0.164 56.054 56.100 0.197 0.000 1.103 79 R CB 0.325 30.791 30.300 0.276 0.000 1.283 79 R HN 0.587 nan 8.270 nan 0.000 0.534 80 Y N 1.662 122.005 120.300 0.071 0.000 2.361 80 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 80 Y C -0.596 175.329 175.900 0.041 0.000 0.965 80 Y CA -1.404 56.733 58.100 0.063 0.000 1.091 80 Y CB 1.041 39.547 38.460 0.077 0.000 1.182 80 Y HN -0.016 nan 8.280 nan 0.000 0.450 81 I N 2.333 122.531 120.570 -0.620 0.000 2.740 81 I HA 0.624 4.795 4.170 0.001 0.000 0.303 81 I C -1.550 174.196 176.117 -0.617 0.000 1.044 81 I CA -0.955 60.074 61.300 -0.452 0.000 1.064 81 I CB 2.379 40.246 38.000 -0.222 0.000 1.249 81 I HN 0.522 nan 8.210 nan 0.000 0.433 82 D N 5.911 126.126 120.400 -0.309 0.000 2.454 82 D HA 0.427 5.067 4.640 0.001 0.000 0.247 82 D C -1.032 175.193 176.300 -0.124 0.000 1.129 82 D CA -0.331 53.554 54.000 -0.190 0.000 0.877 82 D CB 1.116 41.911 40.800 -0.008 0.000 1.082 82 D HN 0.417 nan 8.370 nan 0.000 0.537 83 I N 4.129 124.635 120.570 -0.106 0.000 2.339 83 I HA 0.379 4.549 4.170 0.001 0.000 0.290 83 I C 0.277 176.372 176.117 -0.037 0.000 0.994 83 I CA -0.735 60.532 61.300 -0.055 0.000 1.191 83 I CB 1.072 39.060 38.000 -0.020 0.000 1.343 83 I HN 0.189 nan 8.210 nan 0.000 0.458 84 R N 5.182 125.667 120.500 -0.025 0.000 2.387 84 R HA 0.866 5.206 4.340 0.001 0.000 0.314 84 R C -0.640 175.708 176.300 0.079 0.000 0.958 84 R CA -0.685 55.404 56.100 -0.018 0.000 0.846 84 R CB 2.191 32.461 30.300 -0.050 0.000 1.147 84 R HN 0.735 nan 8.270 nan 0.000 0.447 85 A N 2.382 125.269 122.820 0.113 0.000 2.532 85 A HA 0.729 5.049 4.320 0.001 0.000 0.290 85 A C -0.876 176.849 177.584 0.236 0.000 1.143 85 A CA -0.807 51.388 52.037 0.264 0.000 0.728 85 A CB 2.044 21.250 19.000 0.344 0.000 1.317 85 A HN 0.551 nan 8.150 nan 0.000 0.414 86 K N -0.177 120.400 120.400 0.295 0.000 2.295 86 K HA 0.316 4.637 4.320 0.001 0.000 0.239 86 K C -0.287 176.486 176.600 0.288 0.000 0.991 86 K CA -0.376 56.003 56.287 0.152 0.000 0.845 86 K CB 1.335 33.725 32.500 -0.183 0.000 1.197 86 K HN 0.765 nan 8.250 nan 0.000 0.441 87 D N 0.229 120.778 120.400 0.248 0.000 2.389 87 D HA -0.189 4.451 4.640 0.001 0.000 0.221 87 D C 0.722 177.066 176.300 0.075 0.000 0.974 87 D CA 1.016 55.121 54.000 0.175 0.000 0.923 87 D CB -0.253 40.635 40.800 0.147 0.000 0.892 87 D HN 0.495 nan 8.370 nan 0.000 0.518 88 N N 1.163 119.911 118.700 0.079 0.000 2.398 88 N HA -0.069 4.671 4.740 0.001 0.000 0.188 88 N C 0.957 176.514 175.510 0.078 0.000 1.122 88 N CA -0.009 53.076 53.050 0.059 0.000 0.866 88 N CB -0.388 38.131 38.487 0.054 0.000 0.970 88 N HN 0.335 nan 8.380 nan 0.000 0.462 89 L N -1.356 119.930 121.223 0.105 0.000 4.089 89 L HA -0.264 4.076 4.340 0.001 0.000 0.408 89 L C -0.801 176.159 176.870 0.151 0.000 1.184 89 L CA 0.292 55.191 54.840 0.097 0.000 0.947 89 L CB -2.530 39.548 42.059 0.032 0.000 2.066 89 L HN 0.319 nan 8.230 nan 0.000 0.851 90 N N 0.035 118.885 118.700 0.250 0.000 2.443 90 N HA 0.615 5.355 4.740 0.001 0.000 0.293 90 N C -0.114 175.596 175.510 0.333 0.000 1.159 90 N CA -1.064 52.152 53.050 0.277 0.000 0.904 90 N CB 1.482 40.104 38.487 0.226 0.000 1.214 90 N HN -0.025 nan 8.380 nan 0.000 0.513 91 I N 2.425 123.093 120.570 0.164 0.000 2.371 91 I HA 0.227 4.397 4.170 0.001 0.000 0.290 91 I C -0.463 175.625 176.117 -0.048 0.000 1.028 91 I CA 0.133 61.477 61.300 0.073 0.000 1.345 91 I CB -0.705 37.252 38.000 -0.071 0.000 1.407 91 I HN 0.480 nan 8.210 nan 0.000 0.501 92 Y N 3.905 124.255 120.300 0.084 0.000 2.665 92 Y HA 0.431 4.982 4.550 0.001 0.000 0.336 92 Y C 0.389 176.338 175.900 0.082 0.000 1.085 92 Y CA -0.749 57.414 58.100 0.106 0.000 1.096 92 Y CB 1.559 40.082 38.460 0.106 0.000 1.301 92 Y HN 0.460 nan 8.280 nan 0.000 0.493 93 H N 0.781 119.978 119.070 0.213 0.000 2.538 93 H HA 0.399 4.956 4.556 0.001 0.000 0.239 93 H C 0.357 175.768 175.328 0.140 0.000 1.401 93 H CA 0.323 56.440 56.048 0.115 0.000 1.499 93 H CB 0.216 30.039 29.762 0.103 0.000 1.624 93 H HN 0.906 nan 8.280 nan 0.000 0.524 94 G N 4.880 113.703 108.800 0.039 0.000 2.536 94 G HA2 -0.289 3.671 3.960 0.001 0.000 0.280 94 G HA3 -0.289 3.671 3.960 0.001 0.000 0.280 94 G C -1.640 173.342 174.900 0.137 0.000 1.152 94 G CA 0.128 45.251 45.100 0.038 0.000 0.970 94 G HN 0.477 nan 8.290 nan 0.000 0.549 95 P HA 0.275 nan 4.420 nan 0.000 0.249 95 P C 0.563 178.054 177.300 0.319 0.000 1.229 95 P CA 0.363 63.571 63.100 0.181 0.000 0.788 95 P CB 0.069 31.838 31.700 0.116 0.000 1.072 96 I N 0.958 121.750 120.570 0.369 0.000 2.304 96 I HA 0.180 4.350 4.170 0.001 0.000 0.291 96 I C 0.409 176.714 176.117 0.313 0.000 1.018 96 I CA -1.122 60.380 61.300 0.337 0.000 1.260 96 I CB 0.368 38.549 38.000 0.301 0.000 1.390 96 I HN -0.171 nan 8.210 nan 0.000 0.475 97 F N 7.514 127.446 119.950 -0.032 0.000 2.456 97 F HA 0.257 4.785 4.527 0.001 0.000 0.358 97 F C 0.430 176.027 175.800 -0.339 0.000 1.095 97 F CA -0.589 57.127 58.000 -0.473 0.000 1.216 97 F CB 0.633 39.413 39.000 -0.367 0.000 1.125 97 F HN 0.322 nan 8.300 nan 0.000 0.549 98 L N 5.251 125.961 121.223 -0.855 0.000 2.728 98 L HA 0.121 4.461 4.340 0.001 0.000 0.235 98 L C 0.240 176.413 176.870 -1.163 0.000 1.197 98 L CA -0.167 54.140 54.840 -0.889 0.000 0.992 98 L CB -0.941 40.761 42.059 -0.595 0.000 1.263 98 L HN 0.649 nan 8.230 nan 0.000 0.484 99 N N 1.151 118.699 118.700 -1.921 0.000 2.725 99 N HA -0.187 4.553 4.740 0.001 0.000 0.251 99 N C -0.350 174.744 175.510 -0.693 0.000 1.031 99 N CA 1.046 53.316 53.050 -1.300 0.000 0.720 99 N CB -0.723 37.333 38.487 -0.719 0.000 0.930 99 N HN 0.562 nan 8.380 nan 0.000 0.543 100 A N -1.290 121.187 122.820 -0.571 0.000 2.612 100 A HA 0.816 5.137 4.320 0.001 0.000 0.293 100 A C -0.241 177.337 177.584 -0.009 0.000 1.075 100 A CA -0.006 51.899 52.037 -0.220 0.000 0.680 100 A CB 1.279 20.120 19.000 -0.265 0.000 1.279 100 A HN 0.514 nan 8.150 nan 0.000 0.411 101 S N 0.198 115.914 115.700 0.026 0.000 2.600 101 S HA 0.580 5.051 4.470 0.001 0.000 0.300 101 S C 0.492 175.120 174.600 0.047 0.000 1.087 101 S CA -0.498 57.747 58.200 0.074 0.000 0.965 101 S CB 1.344 64.590 63.200 0.077 0.000 1.089 101 S HN 1.421 nan 8.310 nan 0.000 0.496 102 L N 2.214 123.476 121.223 0.065 0.000 2.083 102 L HA -0.037 4.303 4.340 0.001 0.000 0.209 102 L C 2.610 179.504 176.870 0.039 0.000 1.083 102 L CA 2.577 57.448 54.840 0.053 0.000 0.752 102 L CB -1.285 40.810 42.059 0.061 0.000 0.899 102 L HN 0.995 nan 8.230 nan 0.000 0.433 103 S N -1.458 114.276 115.700 0.056 0.000 2.382 103 S HA -0.089 4.381 4.470 0.001 0.000 0.228 103 S C 2.106 176.728 174.600 0.036 0.000 1.027 103 S CA 0.827 59.074 58.200 0.079 0.000 0.991 103 S CB -1.448 61.809 63.200 0.095 0.000 0.823 103 S HN 0.457 nan 8.310 nan 0.000 0.469 104 G N 1.416 110.228 108.800 0.020 0.000 2.402 104 G HA2 -0.079 3.882 3.960 0.001 0.000 0.216 104 G HA3 -0.079 3.882 3.960 0.001 0.000 0.216 104 G C 1.444 176.327 174.900 -0.028 0.000 1.162 104 G CA 0.900 45.999 45.100 -0.001 0.000 0.777 104 G HN 0.465 nan 8.290 nan 0.000 0.539 105 V N 1.107 121.004 119.914 -0.028 0.000 2.295 105 V HA -0.141 3.979 4.120 0.001 0.000 0.246 105 V C 2.928 178.965 176.094 -0.096 0.000 1.049 105 V CA 1.508 63.783 62.300 -0.042 0.000 1.024 105 V CB -0.508 31.301 31.823 -0.023 0.000 0.648 105 V HN 0.334 nan 8.190 nan 0.000 0.447 106 L N -0.120 121.019 121.223 -0.140 0.000 2.083 106 L HA -0.230 4.110 4.340 0.001 0.000 0.209 106 L C 2.598 179.167 176.870 -0.502 0.000 1.083 106 L CA 2.135 56.773 54.840 -0.337 0.000 0.752 106 L CB -0.578 41.230 42.059 -0.418 0.000 0.899 106 L HN 0.474 nan 8.230 nan 0.000 0.433 107 E N -0.297 119.717 120.200 -0.310 0.000 2.106 107 E HA -0.178 4.172 4.350 0.001 0.000 0.192 107 E C 1.943 178.461 176.600 -0.136 0.000 0.984 107 E CA 1.620 57.902 56.400 -0.196 0.000 0.806 107 E CB 0.141 29.827 29.700 -0.024 0.000 0.750 107 E HN 0.356 nan 8.360 nan 0.000 0.458 108 T N 1.569 116.069 114.554 -0.089 0.000 2.701 108 T HA -0.112 4.239 4.350 0.001 0.000 0.263 108 T C 1.810 176.524 174.700 0.023 0.000 1.040 108 T CA 1.221 63.316 62.100 -0.009 0.000 1.147 108 T CB -0.085 68.798 68.868 0.024 0.000 0.865 108 T HN 0.151 nan 8.240 nan 0.000 0.426 109 I N 1.817 122.349 120.570 -0.063 0.000 2.163 109 I HA -0.150 4.021 4.170 0.001 0.000 0.243 109 I C 2.653 178.721 176.117 -0.081 0.000 1.085 109 I CA 1.571 62.835 61.300 -0.059 0.000 1.347 109 I CB -1.995 35.921 38.000 -0.140 0.000 1.044 109 I HN 0.249 nan 8.210 nan 0.000 0.408 110 T N 0.767 115.147 114.554 -0.290 0.000 2.746 110 T HA -0.177 4.174 4.350 0.001 0.000 0.267 110 T C 1.903 176.423 174.700 -0.300 0.000 1.039 110 T CA 1.174 62.948 62.100 -0.543 0.000 1.142 110 T CB -0.105 68.312 68.868 -0.752 0.000 0.866 110 T HN 0.295 nan 8.240 nan 0.000 0.444 111 Q N -0.053 119.682 119.800 -0.108 0.000 2.167 111 Q HA 0.005 4.345 4.340 0.001 0.000 0.202 111 Q C 2.020 178.079 176.000 0.098 0.000 0.970 111 Q CA 1.055 56.858 55.803 0.000 0.000 0.855 111 Q CB -0.539 28.205 28.738 0.009 0.000 0.911 111 Q HN 0.588 nan 8.270 nan 0.000 0.438 112 F N 0.859 120.835 119.950 0.043 0.000 2.113 112 F HA -0.110 4.417 4.527 0.000 0.000 0.297 112 F C 1.915 177.736 175.800 0.036 0.000 1.103 112 F CA 0.962 59.020 58.000 0.096 0.000 1.248 112 F CB -0.172 38.871 39.000 0.070 0.000 0.999 112 F HN -0.038 nan 8.300 nan 0.000 0.475 113 L N 0.260 121.506 121.223 0.039 0.000 2.275 113 L HA -0.174 4.167 4.340 0.001 0.000 0.215 113 L C 2.446 179.329 176.870 0.023 0.000 1.119 113 L CA 1.243 56.082 54.840 -0.002 0.000 0.790 113 L CB -0.611 41.527 42.059 0.132 0.000 0.919 113 L HN 0.168 nan 8.230 nan 0.000 0.443 114 K N 0.392 120.818 120.400 0.043 0.000 2.116 114 K HA -0.147 4.173 4.320 0.001 0.000 0.203 114 K C 2.227 178.824 176.600 -0.005 0.000 1.052 114 K CA 0.896 57.240 56.287 0.096 0.000 0.952 114 K CB 0.184 32.751 32.500 0.111 0.000 0.729 114 K HN 0.066 nan 8.250 nan 0.000 0.446 115 K N 0.289 120.643 120.400 -0.077 0.000 2.116 115 K HA -0.008 4.312 4.320 0.001 0.000 0.203 115 K C -0.117 176.373 176.600 -0.183 0.000 1.052 115 K CA 0.768 56.993 56.287 -0.105 0.000 0.952 115 K CB 0.261 32.712 32.500 -0.082 0.000 0.729 115 K HN 0.185 nan 8.250 nan 0.000 0.446 116 N N 1.693 120.191 118.700 -0.336 0.000 2.841 116 N HA 0.124 4.865 4.740 0.001 0.000 0.257 116 N C -2.367 172.998 175.510 -0.243 0.000 1.396 116 N CA -0.997 51.848 53.050 -0.342 0.000 0.823 116 N CB 1.618 39.740 38.487 -0.607 0.000 1.162 116 N HN 0.112 nan 8.380 nan 0.000 0.503 117 P HA -0.075 nan 4.420 nan 0.000 0.231 117 P C 0.720 177.986 177.300 -0.057 0.000 1.158 117 P CA 0.852 63.917 63.100 -0.059 0.000 0.763 117 P CB 0.531 32.212 31.700 -0.032 0.000 0.805 118 K N -0.638 119.713 120.400 -0.080 0.000 2.353 118 K HA 0.147 4.468 4.320 0.001 0.000 0.195 118 K C 0.785 177.324 176.600 -0.101 0.000 1.031 118 K CA 0.226 56.468 56.287 -0.075 0.000 1.079 118 K CB 0.423 32.884 32.500 -0.064 0.000 0.857 118 K HN 0.265 nan 8.250 nan 0.000 0.535 119 E N 0.859 120.993 120.200 -0.111 0.000 2.345 119 E HA 0.126 4.477 4.350 0.001 0.000 0.259 119 E C -0.043 176.518 176.600 -0.065 0.000 1.117 119 E CA 0.040 56.369 56.400 -0.118 0.000 0.913 119 E CB 1.205 30.885 29.700 -0.034 0.000 1.057 119 E HN -0.143 nan 8.360 nan 0.000 0.432 120 T N 0.432 114.936 114.554 -0.083 0.000 2.912 120 T HA 0.649 4.999 4.350 0.001 0.000 0.299 120 T C -0.857 173.833 174.700 -0.016 0.000 1.052 120 T CA -0.647 61.426 62.100 -0.045 0.000 0.996 120 T CB 0.515 69.338 68.868 -0.076 0.000 1.070 120 T HN 0.302 nan 8.240 nan 0.000 0.465 121 I N 4.780 125.351 120.570 0.001 0.000 2.465 121 I HA 0.489 4.660 4.170 0.001 0.000 0.291 121 I C -0.456 175.669 176.117 0.014 0.000 1.014 121 I CA -1.054 60.250 61.300 0.007 0.000 1.093 121 I CB 2.041 40.031 38.000 -0.018 0.000 1.267 121 I HN 0.564 nan 8.210 nan 0.000 0.431 122 I N 6.552 127.159 120.570 0.061 0.000 2.336 122 I HA 0.420 4.590 4.170 0.001 0.000 0.292 122 I C -0.250 175.863 176.117 -0.007 0.000 0.991 122 I CA -0.274 61.094 61.300 0.113 0.000 1.227 122 I CB 1.421 39.587 38.000 0.277 0.000 1.366 122 I HN 0.508 nan 8.210 nan 0.000 0.466 123 M N 7.295 126.900 119.600 0.008 0.000 2.197 123 M HA 0.411 4.892 4.480 0.001 0.000 0.301 123 M C -0.873 175.429 176.300 0.004 0.000 0.987 123 M CA -0.646 54.608 55.300 -0.078 0.000 0.921 123 M CB 1.687 34.275 32.600 -0.019 0.000 1.569 123 M HN 0.562 nan 8.290 nan 0.000 0.431 124 R N 4.651 125.086 120.500 -0.107 0.000 2.221 124 R HA 0.451 4.792 4.340 0.001 0.000 0.327 124 R C -1.851 174.416 176.300 -0.055 0.000 1.033 124 R CA -0.508 55.577 56.100 -0.025 0.000 0.887 124 R CB 0.857 31.117 30.300 -0.065 0.000 1.057 124 R HN 0.720 nan 8.270 nan 0.000 0.455 125 L N 5.027 126.256 121.223 0.010 0.000 2.294 125 L HA 0.414 4.754 4.340 0.001 0.000 0.283 125 L C -0.980 175.884 176.870 -0.010 0.000 1.015 125 L CA -0.130 54.741 54.840 0.052 0.000 0.831 125 L CB 1.181 43.338 42.059 0.164 0.000 1.217 125 L HN 0.576 nan 8.230 nan 0.000 0.420 126 K N 2.956 123.296 120.400 -0.101 0.000 2.182 126 K HA 0.293 4.614 4.320 0.001 0.000 0.262 126 K C -0.936 175.430 176.600 -0.391 0.000 0.957 126 K CA -0.697 55.452 56.287 -0.230 0.000 0.842 126 K CB 1.224 33.572 32.500 -0.253 0.000 1.099 126 K HN 0.578 nan 8.250 nan 0.000 0.438 127 D N 3.380 123.396 120.400 -0.640 0.000 2.374 127 D HA 0.006 4.646 4.640 0.001 0.000 0.240 127 D C 0.508 176.520 176.300 -0.480 0.000 1.229 127 D CA 0.127 53.521 54.000 -1.011 0.000 0.895 127 D CB 1.191 41.400 40.800 -0.985 0.000 1.046 127 D HN 0.554 nan 8.370 nan 0.000 0.498 128 E N 2.628 122.620 120.200 -0.346 0.000 2.510 128 E HA -0.136 4.214 4.350 0.001 0.000 0.202 128 E C 0.327 176.806 176.600 -0.201 0.000 1.072 128 E CA 0.726 56.998 56.400 -0.213 0.000 0.883 128 E CB -0.023 29.606 29.700 -0.118 0.000 0.818 128 E HN 0.539 nan 8.360 nan 0.000 0.548 129 Q N 0.257 119.923 119.800 -0.225 0.000 2.632 129 Q HA 0.157 4.497 4.340 0.001 0.000 0.352 129 Q C -1.094 174.805 176.000 -0.170 0.000 0.821 129 Q CA -0.390 55.309 55.803 -0.174 0.000 1.060 129 Q CB 0.134 28.779 28.738 -0.156 0.000 1.429 129 Q HN 0.032 nan 8.270 nan 0.000 0.391 130 N N 1.388 119.976 118.700 -0.187 0.000 2.355 130 N HA -0.075 4.665 4.740 0.001 0.000 0.282 130 N C -0.001 175.370 175.510 -0.233 0.000 1.374 130 N CA 1.291 54.229 53.050 -0.186 0.000 0.929 130 N CB 0.679 39.068 38.487 -0.164 0.000 1.278 130 N HN 0.606 nan 8.380 nan 0.000 0.491 131 S N 0.327 115.885 115.700 -0.236 0.000 2.436 131 S HA 0.093 4.564 4.470 0.001 0.000 0.207 131 S C -0.090 174.478 174.600 -0.053 0.000 0.847 131 S CA -0.635 57.396 58.200 -0.283 0.000 1.623 131 S CB 0.132 63.238 63.200 -0.157 0.000 1.267 131 S HN 0.395 nan 8.310 nan 0.000 0.591 132 N N 0.588 119.347 118.700 0.099 0.000 2.357 132 N HA 0.434 5.174 4.740 0.001 0.000 0.284 132 N C -1.480 174.160 175.510 0.215 0.000 1.236 132 N CA -0.363 52.807 53.050 0.200 0.000 0.774 132 N CB 2.169 40.723 38.487 0.111 0.000 1.534 132 N HN -0.047 nan 8.380 nan 0.000 0.478 133 D N -0.446 120.037 120.400 0.138 0.000 2.363 133 D HA 0.028 4.669 4.640 0.001 0.000 0.214 133 D C 1.468 177.762 176.300 -0.010 0.000 1.093 133 D CA 0.372 54.375 54.000 0.005 0.000 0.837 133 D CB 0.194 40.963 40.800 -0.051 0.000 0.948 133 D HN 0.481 nan 8.370 nan 0.000 0.507 134 S N -0.420 115.355 115.700 0.125 0.000 2.406 134 S HA -0.134 4.336 4.470 0.001 0.000 0.228 134 S C 1.943 176.614 174.600 0.119 0.000 1.020 134 S CA 0.050 58.353 58.200 0.173 0.000 0.965 134 S CB -0.587 62.701 63.200 0.146 0.000 0.798 134 S HN 0.256 nan 8.310 nan 0.000 0.488 135 F N 3.069 123.004 119.950 -0.025 0.000 2.134 135 F HA -0.091 4.436 4.527 0.000 0.000 0.299 135 F C 1.974 177.723 175.800 -0.084 0.000 1.097 135 F CA 1.846 59.822 58.000 -0.039 0.000 1.264 135 F CB -0.719 38.259 39.000 -0.037 0.000 1.001 135 F HN 0.234 nan 8.300 nan 0.000 0.479 136 D N -1.067 119.301 120.400 -0.053 0.000 2.123 136 D HA -0.257 4.383 4.640 0.001 0.000 0.196 136 D C 2.027 178.130 176.300 -0.328 0.000 0.992 136 D CA 1.882 55.733 54.000 -0.248 0.000 0.833 136 D CB -0.282 40.291 40.800 -0.378 0.000 0.954 136 D HN 0.384 nan 8.370 nan 0.000 0.455 137 Y N 0.024 120.273 120.300 -0.086 0.000 2.314 137 Y HA 0.077 4.626 4.550 -0.000 0.000 0.293 137 Y C 2.409 178.224 175.900 -0.142 0.000 1.129 137 Y CA 0.501 58.542 58.100 -0.100 0.000 1.201 137 Y CB -0.221 38.204 38.460 -0.058 0.000 0.999 137 Y HN -0.099 nan 8.280 nan 0.000 0.541 138 R N 0.770 121.245 120.500 -0.041 0.000 2.075 138 R HA -0.088 4.253 4.340 0.001 0.000 0.232 138 R C 2.196 178.373 176.300 -0.204 0.000 1.126 138 R CA 1.666 57.698 56.100 -0.112 0.000 0.963 138 R CB -1.197 29.028 30.300 -0.125 0.000 0.858 138 R HN 0.570 nan 8.270 nan 0.000 0.435 139 I N -1.192 119.158 120.570 -0.366 0.000 2.830 139 I HA -0.128 4.042 4.170 0.001 0.000 0.263 139 I C 1.812 177.774 176.117 -0.259 0.000 1.230 139 I CA 0.884 61.968 61.300 -0.360 0.000 1.480 139 I CB -0.420 37.258 38.000 -0.537 0.000 1.095 139 I HN -0.008 nan 8.210 nan 0.000 0.455 140 Q N 1.675 121.339 119.800 -0.227 0.000 2.045 140 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 140 Q C -0.157 175.731 176.000 -0.188 0.000 0.991 140 Q CA 2.182 57.852 55.803 -0.223 0.000 0.851 140 Q CB -1.367 27.287 28.738 -0.140 0.000 0.911 140 Q HN 0.473 nan 8.270 nan 0.000 0.418 141 P HA -0.167 nan 4.420 nan 0.000 0.218 141 P C 1.173 178.425 177.300 -0.081 0.000 1.148 141 P CA 1.097 64.143 63.100 -0.091 0.000 0.822 141 P CB 0.010 31.671 31.700 -0.064 0.000 0.784 142 L N -1.313 119.867 121.223 -0.071 0.000 2.068 142 L HA -0.103 4.237 4.340 0.001 0.000 0.204 142 L C 2.114 179.017 176.870 0.055 0.000 1.076 142 L CA 1.143 55.988 54.840 0.009 0.000 0.753 142 L CB -0.509 41.563 42.059 0.021 0.000 0.910 142 L HN -0.079 nan 8.230 nan 0.000 0.439 143 I N 0.040 120.546 120.570 -0.107 0.000 2.179 143 I HA -0.296 3.874 4.170 0.001 0.000 0.242 143 I C 2.189 178.195 176.117 -0.186 0.000 1.088 143 I CA 1.378 62.527 61.300 -0.253 0.000 1.357 143 I CB -1.560 36.061 38.000 -0.632 0.000 1.051 143 I HN 0.351 nan 8.210 nan 0.000 0.409 144 N N 1.242 119.809 118.700 -0.222 0.000 2.272 144 N HA -0.170 4.571 4.740 0.001 0.000 0.185 144 N C 1.565 177.070 175.510 -0.008 0.000 1.014 144 N CA 0.988 53.973 53.050 -0.108 0.000 0.870 144 N CB -0.030 38.386 38.487 -0.119 0.000 0.975 144 N HN 0.139 nan 8.380 nan 0.000 0.433 145 I N -0.393 120.143 120.570 -0.056 0.000 2.394 145 I HA -0.195 3.975 4.170 0.001 0.000 0.251 145 I C 0.449 176.434 176.117 -0.219 0.000 1.136 145 I CA 1.094 62.279 61.300 -0.192 0.000 1.425 145 I CB -1.009 36.776 38.000 -0.359 0.000 1.079 145 I HN 0.184 nan 8.210 nan 0.000 0.425 146 Y N 1.077 121.514 120.300 0.229 0.000 2.720 146 Y HA 0.135 4.685 4.550 0.000 0.000 0.277 146 Y C 1.902 178.151 175.900 0.580 0.000 1.144 146 Y CA -0.588 57.764 58.100 0.420 0.000 1.221 146 Y CB -0.355 38.375 38.460 0.450 0.000 1.163 146 Y HN 0.182 nan 8.280 nan 0.000 0.537 147 K N -0.849 119.857 120.400 0.509 0.000 2.218 147 K HA -0.204 4.116 4.320 0.001 0.000 0.205 147 K C 0.491 177.330 176.600 0.397 0.000 1.046 147 K CA 2.027 58.646 56.287 0.552 0.000 0.933 147 K CB -0.065 32.694 32.500 0.431 0.000 0.728 147 K HN 0.145 nan 8.250 nan 0.000 0.454 148 D N 0.102 120.655 120.400 0.255 0.000 2.348 148 D HA -0.091 4.550 4.640 0.001 0.000 0.216 148 D C 0.564 176.797 176.300 -0.112 0.000 0.970 148 D CA 0.898 54.902 54.000 0.006 0.000 0.889 148 D CB 0.015 40.730 40.800 -0.143 0.000 0.912 148 D HN 0.413 nan 8.370 nan 0.000 0.524 149 Y N -1.311 119.140 120.300 0.251 0.000 2.507 149 Y HA 0.225 4.776 4.550 0.000 0.000 0.254 149 Y C -0.014 175.856 175.900 -0.049 0.000 1.171 149 Y CA -0.329 57.829 58.100 0.097 0.000 1.238 149 Y CB 0.187 38.682 38.460 0.059 0.000 1.148 149 Y HN -0.235 nan 8.280 nan 0.000 0.525 150 F N -0.646 119.452 119.950 0.246 0.000 2.458 150 F HA 0.265 4.793 4.527 0.001 0.000 0.336 150 F C -0.203 175.640 175.800 0.073 0.000 1.114 150 F CA -1.827 56.299 58.000 0.210 0.000 0.987 150 F CB 0.720 39.923 39.000 0.339 0.000 1.130 150 F HN -0.121 nan 8.300 nan 0.000 0.458 151 Y N 3.013 123.392 120.300 0.131 0.000 2.496 151 Y HA 0.371 4.921 4.550 0.001 0.000 0.334 151 Y C -0.017 175.869 175.900 -0.023 0.000 1.080 151 Y CA 0.265 58.386 58.100 0.036 0.000 1.355 151 Y CB 0.415 38.900 38.460 0.041 0.000 1.193 151 Y HN 0.587 nan 8.280 nan 0.000 0.523 152 T N 5.122 119.267 114.554 -0.681 0.000 2.909 152 T HA 0.668 5.018 4.350 0.001 0.000 0.299 152 T C -0.832 173.458 174.700 -0.683 0.000 1.073 152 T CA -0.175 61.503 62.100 -0.704 0.000 0.999 152 T CB 0.956 69.353 68.868 -0.786 0.000 1.098 152 T HN 0.853 nan 8.240 nan 0.000 0.477 153 T N 1.942 116.212 114.554 -0.473 0.000 2.901 153 T HA 0.770 5.120 4.350 0.001 0.000 0.293 153 T C -3.063 171.537 174.700 -0.167 0.000 1.084 153 T CA -2.163 59.759 62.100 -0.296 0.000 1.008 153 T CB 1.357 70.097 68.868 -0.213 0.000 1.170 153 T HN 0.325 nan 8.240 nan 0.000 0.509 154 P HA 0.253 nan 4.420 nan 0.000 0.269 154 P C 0.615 177.897 177.300 -0.030 0.000 1.209 154 P CA -0.466 62.600 63.100 -0.057 0.000 0.776 154 P CB 0.577 32.253 31.700 -0.040 0.000 0.876 155 R N 2.038 122.533 120.500 -0.008 0.000 2.120 155 R HA -0.085 4.256 4.340 0.001 0.000 0.234 155 R C 0.638 176.944 176.300 0.010 0.000 1.123 155 R CA 1.653 57.760 56.100 0.012 0.000 0.975 155 R CB -0.649 29.666 30.300 0.024 0.000 0.866 155 R HN 0.536 nan 8.270 nan 0.000 0.446 156 T N -1.064 113.492 114.554 0.004 0.000 4.058 156 T HA 0.185 4.536 4.350 0.001 0.000 0.252 156 T C -0.813 173.889 174.700 0.003 0.000 1.264 156 T CA -0.583 61.520 62.100 0.005 0.000 1.094 156 T CB 0.131 69.001 68.868 0.003 0.000 1.316 156 T HN 0.181 nan 8.240 nan 0.000 0.872 157 D N 0.715 121.118 120.400 0.006 0.000 2.591 157 D HA 0.226 4.867 4.640 0.001 0.000 0.222 157 D C 0.026 176.336 176.300 0.016 0.000 1.360 157 D CA -0.482 53.523 54.000 0.008 0.000 0.967 157 D CB 1.234 42.034 40.800 0.000 0.000 1.456 157 D HN 0.125 nan 8.370 nan 0.000 0.588 158 T N 0.827 115.392 114.554 0.018 0.000 3.248 158 T HA 0.105 4.455 4.350 0.001 0.000 0.271 158 T C 1.637 176.352 174.700 0.024 0.000 1.005 158 T CA 0.239 62.352 62.100 0.022 0.000 0.902 158 T CB 0.117 68.996 68.868 0.018 0.000 1.102 158 T HN 0.367 nan 8.240 nan 0.000 0.548 159 S N 2.332 118.048 115.700 0.027 0.000 2.423 159 S HA -0.176 4.295 4.470 0.001 0.000 0.231 159 S C 1.504 176.124 174.600 0.035 0.000 1.014 159 S CA 0.537 58.754 58.200 0.028 0.000 0.965 159 S CB -0.731 62.487 63.200 0.031 0.000 0.785 159 S HN 0.689 nan 8.310 nan 0.000 0.495 160 N N 1.450 120.178 118.700 0.047 0.000 2.696 160 N HA -0.261 4.479 4.740 0.001 0.000 0.254 160 N C -0.345 175.193 175.510 0.048 0.000 0.988 160 N CA 1.115 54.198 53.050 0.055 0.000 0.775 160 N CB -1.630 36.882 38.487 0.041 0.000 0.933 160 N HN 0.679 nan 8.380 nan 0.000 0.539 161 K N 0.606 121.039 120.400 0.055 0.000 2.205 161 K HA 0.282 4.603 4.320 0.001 0.000 0.279 161 K C 0.028 176.651 176.600 0.039 0.000 1.027 161 K CA -0.736 55.575 56.287 0.040 0.000 0.932 161 K CB 0.581 33.104 32.500 0.038 0.000 1.032 161 K HN 0.146 nan 8.250 nan 0.000 0.466 162 I N 7.299 127.877 120.570 0.012 0.000 2.533 162 I HA 0.053 4.224 4.170 0.001 0.000 0.284 162 I C -1.677 174.413 176.117 -0.045 0.000 1.109 162 I CA -1.581 59.709 61.300 -0.017 0.000 1.412 162 I CB 0.469 38.462 38.000 -0.012 0.000 1.396 162 I HN 0.520 nan 8.210 nan 0.000 0.543 163 P HA 0.157 nan 4.420 nan 0.000 0.274 163 P C -0.465 176.761 177.300 -0.124 0.000 1.246 163 P CA -0.438 62.568 63.100 -0.156 0.000 0.795 163 P CB 0.586 32.026 31.700 -0.434 0.000 1.006 164 T N -1.937 112.563 114.554 -0.089 0.000 2.881 164 T HA 0.283 4.634 4.350 0.001 0.000 0.278 164 T C 1.627 176.276 174.700 -0.086 0.000 0.982 164 T CA -0.839 61.220 62.100 -0.069 0.000 0.989 164 T CB 0.217 69.061 68.868 -0.041 0.000 1.058 164 T HN 0.216 nan 8.240 nan 0.000 0.529 165 L N 0.263 121.440 121.223 -0.076 0.000 2.261 165 L HA -0.083 4.258 4.340 0.001 0.000 0.216 165 L C 2.961 179.794 176.870 -0.062 0.000 1.114 165 L CA 1.115 55.906 54.840 -0.081 0.000 0.777 165 L CB -0.485 41.525 42.059 -0.082 0.000 0.910 165 L HN 0.762 nan 8.230 nan 0.000 0.440 166 K N 0.417 120.791 120.400 -0.044 0.000 2.026 166 K HA -0.187 4.134 4.320 0.001 0.000 0.208 166 K C 1.447 178.041 176.600 -0.010 0.000 1.048 166 K CA 1.616 57.889 56.287 -0.024 0.000 0.929 166 K CB -0.105 32.386 32.500 -0.014 0.000 0.713 166 K HN 0.368 nan 8.250 nan 0.000 0.439 167 D N 0.389 120.785 120.400 -0.007 0.000 2.269 167 D HA -0.092 4.548 4.640 0.001 0.000 0.208 167 D C 1.442 177.773 176.300 0.053 0.000 0.963 167 D CA 0.982 55.011 54.000 0.049 0.000 0.864 167 D CB 0.334 41.187 40.800 0.089 0.000 0.936 167 D HN 0.206 nan 8.370 nan 0.000 0.505 168 V N -1.689 118.197 119.914 -0.047 0.000 3.214 168 V HA 0.280 4.400 4.120 0.001 0.000 0.330 168 V C 0.499 176.576 176.094 -0.029 0.000 1.403 168 V CA -0.641 61.630 62.300 -0.050 0.000 1.143 168 V CB -0.037 31.692 31.823 -0.157 0.000 1.098 168 V HN -0.175 nan 8.190 nan 0.000 0.463 169 R N 2.179 122.665 120.500 -0.023 0.000 2.484 169 R HA 0.324 4.664 4.340 0.001 0.000 0.293 169 R C 1.456 177.749 176.300 -0.011 0.000 1.023 169 R CA 0.810 56.892 56.100 -0.030 0.000 1.037 169 R CB 0.116 30.398 30.300 -0.029 0.000 0.951 169 R HN 0.939 nan 8.270 nan 0.000 0.418 170 G N 2.359 111.154 108.800 -0.009 0.000 2.225 170 G HA2 -0.345 3.615 3.960 0.001 0.000 0.267 170 G HA3 -0.345 3.615 3.960 0.001 0.000 0.267 170 G C 0.014 174.960 174.900 0.076 0.000 1.024 170 G CA 0.786 45.904 45.100 0.031 0.000 0.784 170 G HN 0.524 nan 8.290 nan 0.000 0.507 171 K N -1.228 119.200 120.400 0.046 0.000 2.395 171 K HA 0.763 5.084 4.320 0.001 0.000 0.245 171 K C -0.109 176.485 176.600 -0.011 0.000 1.017 171 K CA -1.118 55.197 56.287 0.048 0.000 0.852 171 K CB 1.738 34.285 32.500 0.079 0.000 1.311 171 K HN 0.099 nan 8.250 nan 0.000 0.452 172 I N 2.310 122.815 120.570 -0.107 0.000 2.354 172 I HA 0.195 4.366 4.170 0.001 0.000 0.292 172 I C -0.929 175.192 176.117 0.006 0.000 0.989 172 I CA -0.960 60.232 61.300 -0.180 0.000 1.188 172 I CB 1.345 38.980 38.000 -0.608 0.000 1.342 172 I HN 0.241 nan 8.210 nan 0.000 0.457 173 L N 8.130 129.394 121.223 0.068 0.000 2.270 173 L HA 0.406 4.746 4.340 0.001 0.000 0.286 173 L C -0.732 176.269 176.870 0.219 0.000 1.059 173 L CA -0.333 54.604 54.840 0.163 0.000 0.839 173 L CB 0.842 42.944 42.059 0.072 0.000 1.221 173 L HN 0.454 nan 8.230 nan 0.000 0.431 174 L N 5.975 127.402 121.223 0.341 0.000 2.331 174 L HA 0.411 4.751 4.340 0.001 0.000 0.278 174 L C -0.869 176.178 176.870 0.295 0.000 1.106 174 L CA 0.301 55.353 54.840 0.354 0.000 0.824 174 L CB 0.669 43.027 42.059 0.499 0.000 1.142 174 L HN 0.568 nan 8.230 nan 0.000 0.443 175 L N 5.217 126.604 121.223 0.274 0.000 2.366 175 L HA 0.391 4.731 4.340 0.001 0.000 0.266 175 L C -0.071 176.965 176.870 0.277 0.000 1.010 175 L CA -0.299 54.729 54.840 0.314 0.000 0.879 175 L CB 1.095 43.415 42.059 0.436 0.000 1.228 175 L HN 0.610 nan 8.230 nan 0.000 0.439 176 S N 2.295 118.142 115.700 0.246 0.000 2.528 176 S HA 0.232 4.702 4.470 0.001 0.000 0.277 176 S C -0.091 174.622 174.600 0.187 0.000 1.297 176 S CA -0.259 58.056 58.200 0.193 0.000 1.052 176 S CB 1.120 64.422 63.200 0.170 0.000 0.917 176 S HN 0.531 nan 8.310 nan 0.000 0.492 177 E N 3.218 123.472 120.200 0.089 0.000 2.255 177 E HA 0.359 4.709 4.350 0.001 0.000 0.256 177 E C -0.801 175.772 176.600 -0.045 0.000 0.887 177 E CA -0.520 55.903 56.400 0.039 0.000 0.782 177 E CB 0.353 29.977 29.700 -0.125 0.000 1.214 177 E HN 0.913 nan 8.360 nan 0.000 0.417 178 N N 1.951 120.653 118.700 0.002 0.000 3.364 178 N HA 0.051 4.791 4.740 0.001 0.000 0.294 178 N C 0.495 176.042 175.510 0.061 0.000 1.562 178 N CA -0.729 52.299 53.050 -0.037 0.000 0.862 178 N CB 0.588 39.068 38.487 -0.010 0.000 1.691 178 N HN 0.283 nan 8.380 nan 0.000 0.572 179 H N 0.643 119.679 119.070 -0.057 0.000 2.387 179 H HA -0.103 4.454 4.556 0.001 0.000 0.299 179 H C 1.949 177.270 175.328 -0.012 0.000 1.099 179 H CA 3.150 59.179 56.048 -0.032 0.000 1.315 179 H CB -0.494 29.248 29.762 -0.032 0.000 1.380 179 H HN 0.754 nan 8.280 nan 0.000 0.513 180 T N -1.561 112.972 114.554 -0.035 0.000 2.833 180 T HA -0.133 4.217 4.350 0.001 0.000 0.269 180 T C 1.189 175.874 174.700 -0.025 0.000 1.054 180 T CA 1.194 63.231 62.100 -0.104 0.000 1.135 180 T CB -0.198 68.615 68.868 -0.090 0.000 0.869 180 T HN 0.432 nan 8.240 nan 0.000 0.466 181 K N 0.620 121.040 120.400 0.033 0.000 3.071 181 K HA -0.176 4.144 4.320 0.001 0.000 0.265 181 K C -0.587 176.039 176.600 0.044 0.000 1.060 181 K CA 1.034 57.354 56.287 0.054 0.000 0.767 181 K CB -1.330 31.203 32.500 0.056 0.000 1.241 181 K HN 0.808 nan 8.250 nan 0.000 0.486 182 K N -1.749 118.676 120.400 0.042 0.000 2.536 182 K HA 0.558 4.879 4.320 0.001 0.000 0.269 182 K C -3.092 173.544 176.600 0.060 0.000 0.965 182 K CA -1.954 54.359 56.287 0.043 0.000 0.860 182 K CB 1.155 33.667 32.500 0.020 0.000 1.423 182 K HN -0.269 nan 8.250 nan 0.000 0.438 183 P HA 0.026 nan 4.420 nan 0.000 0.272 183 P C -0.585 176.765 177.300 0.083 0.000 1.223 183 P CA -0.557 62.602 63.100 0.098 0.000 0.784 183 P CB 0.548 32.312 31.700 0.108 0.000 0.923 184 L N 3.579 124.860 121.223 0.097 0.000 2.500 184 L HA 0.086 4.426 4.340 0.001 0.000 0.272 184 L C -0.586 176.342 176.870 0.096 0.000 1.149 184 L CA 0.278 55.145 54.840 0.045 0.000 0.897 184 L CB -0.081 41.973 42.059 -0.009 0.000 1.178 184 L HN 0.062 nan 8.230 nan 0.000 0.473 185 V N 7.529 127.474 119.914 0.051 0.000 2.357 185 V HA 0.430 4.550 4.120 0.001 0.000 0.284 185 V C 0.108 176.230 176.094 0.048 0.000 1.018 185 V CA -0.406 61.954 62.300 0.100 0.000 0.841 185 V CB 1.306 33.173 31.823 0.073 0.000 0.991 185 V HN 0.565 nan 8.190 nan 0.000 0.437 186 I N 5.636 126.269 120.570 0.104 0.000 2.420 186 I HA 0.467 4.637 4.170 0.001 0.000 0.282 186 I C 0.566 176.760 176.117 0.129 0.000 1.019 186 I CA -0.187 61.125 61.300 0.020 0.000 1.130 186 I CB 1.004 38.861 38.000 -0.239 0.000 1.262 186 I HN 0.759 nan 8.210 nan 0.000 0.454 187 N N 3.328 122.070 118.700 0.070 0.000 1.663 187 N HA -0.238 4.502 4.740 0.001 0.000 0.175 187 N C 0.639 176.187 175.510 0.062 0.000 0.777 187 N CA 1.657 54.744 53.050 0.062 0.000 1.195 187 N CB -0.771 37.757 38.487 0.067 0.000 1.427 187 N HN 0.537 nan 8.380 nan 0.000 0.439 188 S N 1.459 117.194 115.700 0.059 0.000 2.593 188 S HA 0.229 4.699 4.470 0.001 0.000 0.236 188 S C -0.127 174.492 174.600 0.032 0.000 0.991 188 S CA -0.220 58.002 58.200 0.037 0.000 0.963 188 S CB 0.541 63.751 63.200 0.017 0.000 0.865 188 S HN 0.182 nan 8.310 nan 0.000 0.488 189 R N 2.029 122.572 120.500 0.072 0.000 2.514 189 R HA 0.408 4.748 4.340 0.001 0.000 0.301 189 R C -0.421 175.947 176.300 0.114 0.000 0.962 189 R CA -0.505 55.607 56.100 0.019 0.000 0.882 189 R CB 1.097 31.353 30.300 -0.073 0.000 1.143 189 R HN 0.071 nan 8.270 nan 0.000 0.452 190 K N 2.915 123.319 120.400 0.007 0.000 2.281 190 K HA 0.281 4.602 4.320 0.001 0.000 0.272 190 K C -0.864 175.759 176.600 0.038 0.000 1.048 190 K CA -0.404 55.937 56.287 0.089 0.000 0.898 190 K CB 0.419 32.942 32.500 0.039 0.000 1.128 190 K HN 0.252 nan 8.250 nan 0.000 0.460 191 F N 4.165 124.114 119.950 -0.001 0.000 2.468 191 F HA 0.211 4.738 4.527 -0.000 0.000 0.356 191 F C 1.405 177.284 175.800 0.132 0.000 1.167 191 F CA 0.941 58.965 58.000 0.041 0.000 1.135 191 F CB 0.265 39.234 39.000 -0.050 0.000 1.197 191 F HN 0.969 nan 8.300 nan 0.000 0.569 192 G N 3.915 112.870 108.800 0.259 0.000 2.550 192 G HA2 -0.245 3.715 3.960 0.001 0.000 0.277 192 G HA3 -0.245 3.715 3.960 0.001 0.000 0.277 192 G C -0.312 174.738 174.900 0.251 0.000 1.190 192 G CA 0.213 45.514 45.100 0.335 0.000 0.971 192 G HN 0.712 nan 8.290 nan 0.000 0.559 193 M N -1.946 117.795 119.600 0.235 0.000 2.843 193 M HA 0.699 5.180 4.480 0.001 0.000 0.273 193 M C -0.424 175.984 176.300 0.180 0.000 1.286 193 M CA -0.863 54.545 55.300 0.180 0.000 0.807 193 M CB 1.882 34.575 32.600 0.155 0.000 1.684 193 M HN 0.740 nan 8.290 nan 0.000 0.458 194 Q N 1.305 121.191 119.800 0.145 0.000 2.288 194 Q HA 0.331 4.671 4.340 0.001 0.000 0.254 194 Q C -1.671 174.437 176.000 0.179 0.000 0.932 194 Q CA -0.422 55.475 55.803 0.157 0.000 0.902 194 Q CB 1.069 29.872 28.738 0.109 0.000 1.203 194 Q HN 0.652 nan 8.270 nan 0.000 0.415 195 F N 3.265 123.267 119.950 0.085 0.000 2.504 195 F HA 0.333 4.860 4.527 0.000 0.000 0.369 195 F C 1.121 176.958 175.800 0.062 0.000 1.082 195 F CA 1.560 59.613 58.000 0.087 0.000 1.216 195 F CB 0.459 39.517 39.000 0.097 0.000 1.108 195 F HN 0.836 nan 8.300 nan 0.000 0.554 196 G N 3.684 112.197 108.800 -0.478 0.000 2.141 196 G HA2 -0.091 3.869 3.960 0.001 0.000 0.231 196 G HA3 -0.091 3.869 3.960 0.001 0.000 0.231 196 G C 0.220 175.033 174.900 -0.145 0.000 0.984 196 G CA -0.164 44.745 45.100 -0.320 0.000 0.660 196 G HN 1.226 nan 8.290 nan 0.000 0.525 197 A N 0.389 123.147 122.820 -0.103 0.000 2.429 197 A HA 0.651 4.971 4.320 0.001 0.000 0.242 197 A C -0.085 177.451 177.584 -0.080 0.000 1.088 197 A CA 0.062 52.067 52.037 -0.052 0.000 0.784 197 A CB 0.327 19.319 19.000 -0.013 0.000 1.038 197 A HN 0.091 nan 8.150 nan 0.000 0.501 198 P HA -0.146 nan 4.420 nan 0.000 0.221 198 P C 0.667 177.917 177.300 -0.084 0.000 1.145 198 P CA 1.525 64.586 63.100 -0.064 0.000 0.795 198 P CB -0.052 31.626 31.700 -0.037 0.000 0.775 199 N N -1.248 117.408 118.700 -0.074 0.000 2.449 199 N HA -0.052 4.689 4.740 0.001 0.000 0.191 199 N C 0.183 175.612 175.510 -0.134 0.000 1.161 199 N CA 0.383 53.385 53.050 -0.079 0.000 0.863 199 N CB -0.407 38.058 38.487 -0.035 0.000 0.980 199 N HN 0.242 nan 8.380 nan 0.000 0.458 200 Q N -0.251 119.439 119.800 -0.183 0.000 2.377 200 Q HA 0.617 4.958 4.340 0.001 0.000 0.271 200 Q C -1.343 174.441 176.000 -0.359 0.000 1.077 200 Q CA -0.907 54.739 55.803 -0.262 0.000 0.820 200 Q CB 3.127 31.716 28.738 -0.248 0.000 1.347 200 Q HN -0.076 nan 8.270 nan 0.000 0.444 201 V N 3.616 123.217 119.914 -0.522 0.000 2.407 201 V HA 0.471 4.591 4.120 0.001 0.000 0.291 201 V C -0.645 175.257 176.094 -0.319 0.000 1.018 201 V CA -0.495 61.474 62.300 -0.551 0.000 0.842 201 V CB 1.198 32.325 31.823 -1.161 0.000 0.996 201 V HN 0.640 nan 8.190 nan 0.000 0.426 202 I N 4.565 125.028 120.570 -0.177 0.000 2.378 202 I HA 0.447 4.617 4.170 0.001 0.000 0.291 202 I C -0.194 175.951 176.117 0.047 0.000 0.992 202 I CA -0.417 60.855 61.300 -0.047 0.000 1.154 202 I CB 1.752 39.712 38.000 -0.067 0.000 1.315 202 I HN 0.489 nan 8.210 nan 0.000 0.448 203 Q N 6.162 126.041 119.800 0.132 0.000 2.394 203 Q HA 0.229 4.569 4.340 0.001 0.000 0.259 203 Q C -1.476 174.661 176.000 0.228 0.000 1.021 203 Q CA -0.133 55.753 55.803 0.139 0.000 0.805 203 Q CB 1.390 30.201 28.738 0.122 0.000 1.226 203 Q HN 0.615 nan 8.270 nan 0.000 0.476 204 D N 3.404 123.882 120.400 0.131 0.000 2.945 204 D HA 0.072 4.713 4.640 0.001 0.000 0.369 204 D C -1.076 175.272 176.300 0.080 0.000 1.294 204 D CA -0.323 53.704 54.000 0.045 0.000 0.778 204 D CB 0.340 41.106 40.800 -0.056 0.000 1.188 204 D HN 0.418 nan 8.370 nan 0.000 0.479 205 D N 0.566 120.984 120.400 0.031 0.000 2.508 205 D HA -0.016 4.624 4.640 0.001 0.000 0.224 205 D C 0.864 177.112 176.300 -0.085 0.000 1.171 205 D CA -0.312 53.653 54.000 -0.058 0.000 1.006 205 D CB -0.210 40.563 40.800 -0.045 0.000 1.073 205 D HN 0.443 nan 8.370 nan 0.000 0.513 206 Y N 1.244 121.474 120.300 -0.117 0.000 2.476 206 Y HA 0.276 4.826 4.550 0.000 0.000 0.283 206 Y C 0.813 176.648 175.900 -0.108 0.000 1.109 206 Y CA -0.605 57.401 58.100 -0.157 0.000 1.246 206 Y CB -0.641 37.715 38.460 -0.174 0.000 1.068 206 Y HN 0.052 nan 8.280 nan 0.000 0.552 207 N N 2.557 120.778 118.700 -0.798 0.000 2.543 207 N HA 0.118 4.858 4.740 0.001 0.000 0.289 207 N C 0.845 176.262 175.510 -0.155 0.000 1.223 207 N CA 0.806 53.581 53.050 -0.458 0.000 1.080 207 N CB -0.647 37.509 38.487 -0.552 0.000 1.450 207 N HN 0.689 nan 8.380 nan 0.000 0.501 208 G N 3.106 111.899 108.800 -0.013 0.000 2.395 208 G HA2 -0.236 3.725 3.960 0.001 0.000 0.300 208 G HA3 -0.236 3.725 3.960 0.001 0.000 0.300 208 G C -2.036 172.924 174.900 0.099 0.000 0.998 208 G CA -0.156 45.011 45.100 0.111 0.000 1.046 208 G HN 0.547 nan 8.290 nan 0.000 0.513 209 P HA 0.449 nan 4.420 nan 0.000 0.279 209 P C 0.523 177.921 177.300 0.163 0.000 1.252 209 P CA -0.062 63.081 63.100 0.073 0.000 0.811 209 P CB 1.181 32.896 31.700 0.026 0.000 1.035 210 S N 0.086 115.834 115.700 0.080 0.000 2.585 210 S HA 0.088 4.559 4.470 0.001 0.000 0.273 210 S C 1.490 176.156 174.600 0.111 0.000 1.339 210 S CA -0.683 57.540 58.200 0.039 0.000 1.028 210 S CB 0.245 63.439 63.200 -0.010 0.000 0.906 210 S HN 0.226 nan 8.310 nan 0.000 0.528 211 V N 2.105 122.060 119.914 0.068 0.000 2.332 211 V HA -0.168 3.953 4.120 0.001 0.000 0.248 211 V C 2.810 178.983 176.094 0.131 0.000 1.055 211 V CA 1.888 64.269 62.300 0.136 0.000 1.038 211 V CB -0.831 31.020 31.823 0.046 0.000 0.651 211 V HN 0.850 nan 8.190 nan 0.000 0.450 212 K N -0.088 120.356 120.400 0.075 0.000 2.026 212 K HA -0.156 4.164 4.320 0.001 0.000 0.208 212 K C 2.268 178.938 176.600 0.117 0.000 1.048 212 K CA 2.079 58.424 56.287 0.096 0.000 0.929 212 K CB -0.681 31.845 32.500 0.043 0.000 0.713 212 K HN 0.519 nan 8.250 nan 0.000 0.439 213 T N 1.096 115.695 114.554 0.076 0.000 2.708 213 T HA -0.141 4.210 4.350 0.001 0.000 0.266 213 T C 1.869 176.608 174.700 0.064 0.000 1.037 213 T CA 1.646 63.777 62.100 0.052 0.000 1.146 213 T CB -0.118 68.768 68.868 0.030 0.000 0.865 213 T HN 0.117 nan 8.240 nan 0.000 0.435 214 K N 0.925 121.387 120.400 0.103 0.000 2.103 214 K HA -0.043 4.277 4.320 0.001 0.000 0.207 214 K C 1.806 178.483 176.600 0.129 0.000 1.048 214 K CA 1.150 57.501 56.287 0.107 0.000 0.930 214 K CB -0.736 31.852 32.500 0.148 0.000 0.716 214 K HN 0.284 nan 8.250 nan 0.000 0.444 215 F N 1.293 121.245 119.950 0.004 0.000 2.146 215 F HA -0.053 4.474 4.527 0.001 0.000 0.298 215 F C 1.679 177.423 175.800 -0.094 0.000 1.096 215 F CA 1.550 59.525 58.000 -0.041 0.000 1.275 215 F CB -0.156 38.821 39.000 -0.038 0.000 1.008 215 F HN -0.023 nan 8.300 nan 0.000 0.480 216 K N 0.192 120.517 120.400 -0.125 0.000 2.032 216 K HA -0.206 4.115 4.320 0.001 0.000 0.209 216 K C 1.995 178.468 176.600 -0.213 0.000 1.048 216 K CA 2.045 58.201 56.287 -0.218 0.000 0.927 216 K CB -0.255 32.196 32.500 -0.081 0.000 0.712 216 K HN 0.357 nan 8.250 nan 0.000 0.441 217 E N 0.416 120.549 120.200 -0.111 0.000 2.110 217 E HA -0.172 4.178 4.350 0.001 0.000 0.193 217 E C 1.995 178.542 176.600 -0.089 0.000 0.988 217 E CA 0.983 57.342 56.400 -0.068 0.000 0.804 217 E CB -0.067 29.623 29.700 -0.017 0.000 0.745 217 E HN 0.304 nan 8.360 nan 0.000 0.458 218 I N 0.464 120.948 120.570 -0.144 0.000 2.163 218 I HA -0.239 3.931 4.170 0.001 0.000 0.240 218 I C 2.351 178.306 176.117 -0.270 0.000 1.081 218 I CA 0.746 61.957 61.300 -0.147 0.000 1.353 218 I CB -0.217 37.719 38.000 -0.106 0.000 1.054 218 I HN -0.019 nan 8.210 nan 0.000 0.407 219 V N 0.556 120.120 119.914 -0.584 0.000 2.287 219 V HA -0.327 3.794 4.120 0.001 0.000 0.248 219 V C 2.445 178.386 176.094 -0.256 0.000 1.053 219 V CA 1.915 63.764 62.300 -0.752 0.000 1.027 219 V CB -0.762 30.370 31.823 -1.151 0.000 0.646 219 V HN 0.478 nan 8.190 nan 0.000 0.447 220 Q N -0.534 119.161 119.800 -0.175 0.000 2.084 220 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 220 Q C 2.326 178.379 176.000 0.089 0.000 0.978 220 Q CA 2.102 57.904 55.803 -0.000 0.000 0.844 220 Q CB -0.372 28.357 28.738 -0.015 0.000 0.898 220 Q HN 0.639 nan 8.270 nan 0.000 0.426 221 T N 0.618 115.197 114.554 0.041 0.000 2.867 221 T HA -0.076 4.274 4.350 0.001 0.000 0.268 221 T C 1.858 176.552 174.700 -0.011 0.000 1.057 221 T CA 1.051 63.202 62.100 0.084 0.000 1.136 221 T CB -0.158 68.781 68.868 0.119 0.000 0.874 221 T HN 0.364 nan 8.240 nan 0.000 0.466 222 A N 0.584 123.414 122.820 0.016 0.000 1.929 222 A HA -0.027 4.294 4.320 0.001 0.000 0.216 222 A C 2.066 179.656 177.584 0.010 0.000 1.176 222 A CA 1.193 53.247 52.037 0.028 0.000 0.628 222 A CB -0.883 18.252 19.000 0.225 0.000 0.816 222 A HN 0.569 nan 8.150 nan 0.000 0.444 223 Y N 0.745 121.036 120.300 -0.016 0.000 2.145 223 Y HA -0.229 4.321 4.550 0.001 0.000 0.286 223 Y C 2.450 178.278 175.900 -0.119 0.000 1.145 223 Y CA 2.252 60.338 58.100 -0.024 0.000 1.148 223 Y CB -0.449 38.020 38.460 0.016 0.000 0.981 223 Y HN 0.401 nan 8.280 nan 0.000 0.507 224 Q N -0.075 119.541 119.800 -0.308 0.000 2.124 224 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 224 Q C 2.510 178.105 176.000 -0.676 0.000 0.977 224 Q CA 1.286 56.841 55.803 -0.413 0.000 0.850 224 Q CB -0.411 28.290 28.738 -0.061 0.000 0.901 224 Q HN 0.634 nan 8.270 nan 0.000 0.429 225 A N 1.531 123.732 122.820 -1.033 0.000 1.933 225 A HA -0.201 4.120 4.320 0.001 0.000 0.218 225 A C 2.339 179.554 177.584 -0.614 0.000 1.175 225 A CA 1.855 53.044 52.037 -1.413 0.000 0.628 225 A CB -0.621 17.714 19.000 -1.108 0.000 0.814 225 A HN 0.476 nan 8.150 nan 0.000 0.444 226 S N -0.176 115.272 115.700 -0.420 0.000 2.419 226 S HA -0.131 4.339 4.470 0.001 0.000 0.233 226 S C 1.725 176.176 174.600 -0.248 0.000 1.016 226 S CA 1.387 59.428 58.200 -0.266 0.000 0.974 226 S CB -0.272 62.810 63.200 -0.197 0.000 0.786 226 S HN 0.611 nan 8.310 nan 0.000 0.492 227 K N 1.299 121.505 120.400 -0.322 0.000 2.262 227 K HA 0.341 4.661 4.320 0.001 0.000 0.200 227 K C 1.004 177.516 176.600 -0.146 0.000 1.049 227 K CA 0.656 56.798 56.287 -0.241 0.000 0.979 227 K CB -0.081 32.231 32.500 -0.314 0.000 0.773 227 K HN 0.497 nan 8.250 nan 0.000 0.474 228 A N 1.370 124.107 122.820 -0.138 0.000 2.279 228 A HA 0.248 4.569 4.320 0.001 0.000 0.303 228 A C -0.127 177.456 177.584 -0.002 0.000 1.108 228 A CA -0.367 51.665 52.037 -0.008 0.000 0.830 228 A CB 0.611 19.712 19.000 0.168 0.000 1.106 228 A HN 0.115 nan 8.150 nan 0.000 0.493 229 D N -1.068 119.351 120.400 0.031 0.000 2.497 229 D HA 0.006 4.646 4.640 0.001 0.000 0.256 229 D C 0.291 176.612 176.300 0.035 0.000 1.273 229 D CA 0.507 54.520 54.000 0.021 0.000 0.812 229 D CB 0.148 40.944 40.800 -0.007 0.000 1.190 229 D HN 0.829 nan 8.370 nan 0.000 0.524 230 N N -0.187 118.544 118.700 0.051 0.000 2.200 230 N HA 0.115 4.855 4.740 0.001 0.000 0.224 230 N C 0.065 175.596 175.510 0.035 0.000 1.179 230 N CA -0.270 52.800 53.050 0.034 0.000 0.877 230 N CB 0.870 39.369 38.487 0.020 0.000 1.072 230 N HN -0.203 nan 8.380 nan 0.000 0.519 231 K N 0.663 121.109 120.400 0.077 0.000 2.469 231 K HA 0.401 4.722 4.320 0.001 0.000 0.254 231 K C -1.343 175.303 176.600 0.077 0.000 0.939 231 K CA -0.718 55.581 56.287 0.019 0.000 0.812 231 K CB 2.726 35.177 32.500 -0.081 0.000 1.301 231 K HN -0.015 nan 8.250 nan 0.000 0.433 232 L N 2.980 124.181 121.223 -0.037 0.000 2.276 232 L HA 0.398 4.738 4.340 0.001 0.000 0.286 232 L C -0.993 175.825 176.870 -0.087 0.000 1.061 232 L CA -0.536 54.313 54.840 0.016 0.000 0.807 232 L CB 0.334 42.386 42.059 -0.011 0.000 1.177 232 L HN 0.428 nan 8.230 nan 0.000 0.429 233 F N 4.471 124.386 119.950 -0.059 0.000 2.388 233 F HA 0.318 4.846 4.527 0.001 0.000 0.358 233 F C -0.121 175.617 175.800 -0.104 0.000 1.122 233 F CA -0.590 57.369 58.000 -0.067 0.000 1.056 233 F CB 1.206 40.175 39.000 -0.051 0.000 1.155 233 F HN 0.138 nan 8.300 nan 0.000 0.461 234 L N 4.353 125.569 121.223 -0.012 0.000 2.287 234 L HA 0.265 4.605 4.340 0.001 0.000 0.280 234 L C -0.183 176.643 176.870 -0.073 0.000 1.055 234 L CA -0.224 54.540 54.840 -0.127 0.000 0.863 234 L CB 0.411 42.409 42.059 -0.101 0.000 1.245 234 L HN 0.512 nan 8.230 nan 0.000 0.432 235 N N 2.257 120.897 118.700 -0.099 0.000 2.558 235 N HA 0.123 4.864 4.740 0.001 0.000 0.233 235 N C -0.409 175.043 175.510 -0.097 0.000 1.038 235 N CA -0.410 52.627 53.050 -0.022 0.000 0.934 235 N CB 0.174 38.675 38.487 0.024 0.000 1.175 235 N HN 0.372 nan 8.380 nan 0.000 0.512 236 H N 3.818 122.903 119.070 0.026 0.000 2.878 236 H HA 0.133 4.690 4.556 0.000 0.000 0.290 236 H C 1.320 176.657 175.328 0.015 0.000 1.065 236 H CA -0.274 55.783 56.048 0.015 0.000 1.477 236 H CB 0.996 30.757 29.762 -0.003 0.000 1.484 236 H HN 0.438 nan 8.280 nan 0.000 0.504 237 I N 1.142 121.780 120.570 0.113 0.000 2.852 237 I HA -0.066 4.105 4.170 0.001 0.000 0.264 237 I C 0.951 177.125 176.117 0.095 0.000 1.179 237 I CA 0.402 61.771 61.300 0.115 0.000 1.480 237 I CB -0.800 37.276 38.000 0.127 0.000 1.111 237 I HN 0.469 nan 8.210 nan 0.000 0.441 238 S N 1.771 117.511 115.700 0.066 0.000 2.579 238 S HA 0.620 5.090 4.470 0.001 0.000 0.275 238 S C 0.009 174.516 174.600 -0.155 0.000 1.345 238 S CA -0.240 57.942 58.200 -0.030 0.000 1.031 238 S CB 1.836 64.938 63.200 -0.164 0.000 0.892 238 S HN 0.389 nan 8.310 nan 0.000 0.529 239 A N 1.263 123.943 122.820 -0.233 0.000 2.586 239 A HA 0.765 5.086 4.320 0.001 0.000 0.291 239 A C -0.532 176.886 177.584 -0.275 0.000 1.062 239 A CA -0.934 50.861 52.037 -0.402 0.000 0.666 239 A CB 0.970 19.424 19.000 -0.911 0.000 1.281 239 A HN 1.028 nan 8.150 nan 0.000 0.421 240 T N -0.029 114.485 114.554 -0.067 0.000 2.883 240 T HA 0.873 5.223 4.350 0.001 0.000 0.296 240 T C -0.392 174.504 174.700 0.326 0.000 1.117 240 T CA -0.348 61.888 62.100 0.226 0.000 1.006 240 T CB 1.650 70.665 68.868 0.245 0.000 1.191 240 T HN 1.695 nan 8.240 nan 0.000 0.508 241 S N -0.484 115.455 115.700 0.398 0.000 2.565 241 S HA 0.458 4.928 4.470 0.001 0.000 0.269 241 S C 0.351 175.093 174.600 0.237 0.000 1.153 241 S CA -0.814 57.584 58.200 0.331 0.000 0.835 241 S CB 0.919 64.389 63.200 0.449 0.000 1.122 241 S HN 0.667 nan 8.310 nan 0.000 0.462 242 L N 1.722 123.044 121.223 0.165 0.000 2.141 242 L HA 0.028 4.369 4.340 0.001 0.000 0.209 242 L C 2.235 179.178 176.870 0.121 0.000 1.094 242 L CA 1.716 56.628 54.840 0.121 0.000 0.763 242 L CB -0.638 41.472 42.059 0.084 0.000 0.908 242 L HN 0.916 nan 8.230 nan 0.000 0.437 243 T N -4.642 109.998 114.554 0.143 0.000 3.092 243 T HA 0.179 4.529 4.350 0.001 0.000 0.258 243 T C -0.072 174.796 174.700 0.279 0.000 1.031 243 T CA -0.180 62.008 62.100 0.147 0.000 0.925 243 T CB 0.082 69.002 68.868 0.087 0.000 1.036 243 T HN -0.077 nan 8.240 nan 0.000 0.544 244 F N 2.971 122.934 119.950 0.022 0.000 2.585 244 F HA 0.493 5.020 4.527 0.000 0.000 0.319 244 F C 0.173 176.040 175.800 0.112 0.000 1.165 244 F CA -1.334 56.643 58.000 -0.039 0.000 0.949 244 F CB 1.916 40.753 39.000 -0.270 0.000 1.218 244 F HN 0.171 nan 8.300 nan 0.000 0.453 245 T N 2.359 116.874 114.554 -0.066 0.000 2.874 245 T HA 0.390 4.740 4.350 0.001 0.000 0.281 245 T C -2.160 172.631 174.700 0.152 0.000 0.994 245 T CA -1.821 60.310 62.100 0.051 0.000 1.015 245 T CB 1.722 70.571 68.868 -0.033 0.000 1.028 245 T HN 0.286 nan 8.240 nan 0.000 0.523 246 P HA -0.085 nan 4.420 nan 0.000 0.216 246 P C 1.660 179.169 177.300 0.347 0.000 1.150 246 P CA 0.844 64.154 63.100 0.351 0.000 0.837 246 P CB 0.045 31.958 31.700 0.355 0.000 0.786 247 R N 0.149 120.776 120.500 0.212 0.000 2.096 247 R HA -0.142 4.198 4.340 0.001 0.000 0.235 247 R C 2.205 178.392 176.300 -0.190 0.000 1.127 247 R CA 1.737 57.757 56.100 -0.134 0.000 0.968 247 R CB -1.003 29.063 30.300 -0.391 0.000 0.861 247 R HN 0.202 nan 8.270 nan 0.000 0.440 248 Q N -1.369 118.250 119.800 -0.303 0.000 2.046 248 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 248 Q C 1.857 177.618 176.000 -0.397 0.000 0.975 248 Q CA 1.715 57.163 55.803 -0.592 0.000 0.836 248 Q CB -0.215 27.709 28.738 -1.357 0.000 0.896 248 Q HN 0.385 nan 8.270 nan 0.000 0.428 249 Y N 0.503 120.686 120.300 -0.196 0.000 2.128 249 Y HA -0.260 4.290 4.550 0.001 0.000 0.284 249 Y C 2.432 178.400 175.900 0.113 0.000 1.154 249 Y CA 1.334 59.512 58.100 0.130 0.000 1.149 249 Y CB -0.506 38.077 38.460 0.205 0.000 0.976 249 Y HN 0.153 nan 8.280 nan 0.000 0.505 250 A N -0.216 122.770 122.820 0.276 0.000 1.933 250 A HA -0.138 4.183 4.320 0.001 0.000 0.218 250 A C 2.415 180.074 177.584 0.125 0.000 1.175 250 A CA 1.753 53.925 52.037 0.226 0.000 0.628 250 A CB -1.242 17.946 19.000 0.315 0.000 0.814 250 A HN 0.413 nan 8.150 nan 0.000 0.444 251 A N -0.452 122.392 122.820 0.040 0.000 1.972 251 A HA 0.203 4.523 4.320 0.001 0.000 0.219 251 A C 2.384 179.978 177.584 0.017 0.000 1.169 251 A CA 1.983 54.014 52.037 -0.009 0.000 0.635 251 A CB -0.687 18.263 19.000 -0.083 0.000 0.810 251 A HN 0.957 nan 8.150 nan 0.000 0.446 252 A N -0.745 122.108 122.820 0.054 0.000 1.903 252 A HA 0.257 4.577 4.320 0.001 0.000 0.213 252 A C 2.095 179.702 177.584 0.038 0.000 1.185 252 A CA 1.082 53.153 52.037 0.056 0.000 0.628 252 A CB -0.355 18.716 19.000 0.118 0.000 0.830 252 A HN 0.407 nan 8.150 nan 0.000 0.446 253 L N -0.431 120.857 121.223 0.107 0.000 2.127 253 L HA -0.065 4.276 4.340 0.001 0.000 0.203 253 L C 2.155 179.089 176.870 0.107 0.000 1.080 253 L CA 0.680 55.586 54.840 0.109 0.000 0.768 253 L CB -0.556 41.629 42.059 0.211 0.000 0.924 253 L HN 0.255 nan 8.230 nan 0.000 0.444 254 N N 0.437 119.208 118.700 0.119 0.000 2.094 254 N HA -0.233 4.507 4.740 0.001 0.000 0.191 254 N C 1.575 177.139 175.510 0.089 0.000 1.023 254 N CA 1.354 54.473 53.050 0.115 0.000 0.857 254 N CB -0.526 38.029 38.487 0.113 0.000 1.013 254 N HN 0.334 nan 8.380 nan 0.000 0.426 255 N N 0.681 119.413 118.700 0.053 0.000 2.142 255 N HA -0.052 4.688 4.740 0.001 0.000 0.186 255 N C 1.358 176.887 175.510 0.031 0.000 1.023 255 N CA 0.858 53.928 53.050 0.034 0.000 0.852 255 N CB 0.103 38.594 38.487 0.007 0.000 0.998 255 N HN 0.331 nan 8.380 nan 0.000 0.424 256 K N 0.509 120.893 120.400 -0.028 0.000 2.057 256 K HA -0.055 4.265 4.320 0.001 0.000 0.207 256 K C 2.052 178.757 176.600 0.175 0.000 1.049 256 K CA 0.849 57.064 56.287 -0.120 0.000 0.931 256 K CB -0.050 32.092 32.500 -0.598 0.000 0.714 256 K HN -0.017 nan 8.250 nan 0.000 0.440 257 V N 1.563 121.640 119.914 0.272 0.000 2.427 257 V HA -0.217 3.904 4.120 0.001 0.000 0.248 257 V C 2.270 178.542 176.094 0.297 0.000 1.051 257 V CA 1.683 64.214 62.300 0.385 0.000 1.048 257 V CB -0.364 31.630 31.823 0.286 0.000 0.666 257 V HN 0.380 nan 8.190 nan 0.000 0.456 258 E N -0.046 120.264 120.200 0.183 0.000 2.077 258 E HA -0.278 4.073 4.350 0.001 0.000 0.193 258 E C 2.273 178.947 176.600 0.123 0.000 0.989 258 E CA 1.479 57.953 56.400 0.124 0.000 0.800 258 E CB -0.044 29.701 29.700 0.076 0.000 0.746 258 E HN 0.676 nan 8.360 nan 0.000 0.452 259 Q N -0.616 119.270 119.800 0.144 0.000 2.167 259 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 259 Q C 1.948 178.057 176.000 0.182 0.000 0.970 259 Q CA 1.220 57.101 55.803 0.130 0.000 0.855 259 Q CB -0.161 28.645 28.738 0.114 0.000 0.911 259 Q HN 0.314 nan 8.270 nan 0.000 0.438 260 F N 0.497 120.521 119.950 0.123 0.000 2.146 260 F HA -0.180 4.347 4.527 0.000 0.000 0.298 260 F C 1.851 177.690 175.800 0.065 0.000 1.096 260 F CA 0.993 59.066 58.000 0.123 0.000 1.275 260 F CB -0.168 38.944 39.000 0.185 0.000 1.008 260 F HN -0.206 nan 8.300 nan 0.000 0.480 261 V N 0.043 119.965 119.914 0.013 0.000 2.427 261 V HA -0.257 3.863 4.120 0.001 0.000 0.248 261 V C 2.389 178.415 176.094 -0.114 0.000 1.051 261 V CA 1.227 63.463 62.300 -0.107 0.000 1.048 261 V CB -0.763 31.071 31.823 0.018 0.000 0.666 261 V HN 0.271 nan 8.190 nan 0.000 0.456 262 L N 0.560 121.756 121.223 -0.045 0.000 2.083 262 L HA -0.159 4.181 4.340 0.001 0.000 0.209 262 L C 2.252 179.083 176.870 -0.064 0.000 1.083 262 L CA 1.867 56.684 54.840 -0.038 0.000 0.752 262 L CB -1.457 40.600 42.059 -0.004 0.000 0.899 262 L HN 0.476 nan 8.230 nan 0.000 0.433 263 N N -0.577 118.071 118.700 -0.086 0.000 2.080 263 N HA -0.194 4.546 4.740 0.001 0.000 0.189 263 N C 1.842 177.264 175.510 -0.146 0.000 1.036 263 N CA 0.914 53.907 53.050 -0.095 0.000 0.846 263 N CB 0.061 38.502 38.487 -0.077 0.000 1.015 263 N HN 0.142 nan 8.380 nan 0.000 0.423 264 L N 1.254 122.317 121.223 -0.268 0.000 2.187 264 L HA -0.092 4.249 4.340 0.001 0.000 0.213 264 L C 2.329 179.110 176.870 -0.148 0.000 1.100 264 L CA 1.422 56.106 54.840 -0.259 0.000 0.765 264 L CB -0.955 40.854 42.059 -0.417 0.000 0.904 264 L HN 0.215 nan 8.230 nan 0.000 0.437 265 T N -1.962 112.522 114.554 -0.118 0.000 2.857 265 T HA -0.096 4.254 4.350 0.001 0.000 0.266 265 T C 2.064 176.735 174.700 -0.048 0.000 1.048 265 T CA 1.371 63.431 62.100 -0.068 0.000 1.139 265 T CB -0.056 68.784 68.868 -0.047 0.000 0.874 265 T HN 0.279 nan 8.240 nan 0.000 0.455 266 S N 1.335 117.005 115.700 -0.050 0.000 2.383 266 S HA -0.055 4.415 4.470 0.001 0.000 0.227 266 S C 1.771 176.351 174.600 -0.033 0.000 1.026 266 S CA 0.778 58.958 58.200 -0.033 0.000 0.981 266 S CB -0.165 63.017 63.200 -0.030 0.000 0.818 266 S HN 0.414 nan 8.310 nan 0.000 0.472 267 E N 0.702 120.874 120.200 -0.047 0.000 2.494 267 E HA 0.119 4.469 4.350 0.001 0.000 0.193 267 E C -0.001 176.578 176.600 -0.036 0.000 1.074 267 E CA 0.118 56.495 56.400 -0.039 0.000 0.867 267 E CB -0.060 29.612 29.700 -0.048 0.000 0.924 267 E HN 0.194 nan 8.360 nan 0.000 0.502 268 K N -0.803 119.575 120.400 -0.037 0.000 3.129 268 K HA -0.127 4.194 4.320 0.001 0.000 0.273 268 K C -0.883 175.692 176.600 -0.042 0.000 1.123 268 K CA 0.308 56.576 56.287 -0.032 0.000 0.800 268 K CB -1.894 30.593 32.500 -0.021 0.000 1.238 268 K HN -0.047 nan 8.250 nan 0.000 0.492 269 V N 1.107 120.986 119.914 -0.059 0.000 2.333 269 V HA 0.452 4.572 4.120 0.001 0.000 0.274 269 V C 0.567 176.615 176.094 -0.078 0.000 1.028 269 V CA -0.535 61.723 62.300 -0.070 0.000 0.851 269 V CB 1.437 33.211 31.823 -0.082 0.000 1.000 269 V HN 0.174 nan 8.190 nan 0.000 0.456 270 R N 2.104 122.562 120.500 -0.070 0.000 2.893 270 R HA 0.810 5.150 4.340 0.001 0.000 0.245 270 R C 0.892 177.147 176.300 -0.075 0.000 1.192 270 R CA -0.121 55.939 56.100 -0.067 0.000 1.077 270 R CB 0.834 31.099 30.300 -0.058 0.000 1.253 270 R HN 0.948 nan 8.270 nan 0.000 0.505 271 G N 0.616 109.379 108.800 -0.063 0.000 2.333 271 G HA2 -0.217 3.743 3.960 0.001 0.000 0.296 271 G HA3 -0.217 3.743 3.960 0.001 0.000 0.296 271 G C 0.112 174.955 174.900 -0.095 0.000 1.059 271 G CA 0.291 45.353 45.100 -0.064 0.000 1.050 271 G HN 0.409 nan 8.290 nan 0.000 0.508 272 L N -0.064 121.115 121.223 -0.074 0.000 2.610 272 L HA 0.356 4.696 4.340 0.001 0.000 0.232 272 L C 1.945 178.769 176.870 -0.077 0.000 1.149 272 L CA 0.616 55.405 54.840 -0.085 0.000 0.872 272 L CB -0.757 41.283 42.059 -0.032 0.000 0.992 272 L HN 1.273 nan 8.230 nan 0.000 0.447 273 G N 0.910 109.688 108.800 -0.036 0.000 2.615 273 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 273 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 273 G C -0.415 174.498 174.900 0.023 0.000 1.339 273 G CA -0.628 44.487 45.100 0.024 0.000 0.884 273 G HN 0.078 nan 8.290 nan 0.000 0.559 274 I N 1.110 121.680 120.570 -0.000 0.000 2.312 274 I HA 0.359 4.529 4.170 0.001 0.000 0.291 274 I C 0.431 176.478 176.117 -0.115 0.000 1.031 274 I CA -0.309 60.943 61.300 -0.080 0.000 1.293 274 I CB 0.898 38.760 38.000 -0.230 0.000 1.403 274 I HN 0.302 nan 8.210 nan 0.000 0.484 275 L N 7.925 129.112 121.223 -0.059 0.000 2.270 275 L HA 0.459 4.800 4.340 0.001 0.000 0.286 275 L C -0.188 176.655 176.870 -0.045 0.000 1.059 275 L CA -0.345 54.474 54.840 -0.036 0.000 0.839 275 L CB 0.366 42.438 42.059 0.022 0.000 1.221 275 L HN 0.512 nan 8.230 nan 0.000 0.431 276 I N 4.345 124.848 120.570 -0.113 0.000 2.312 276 I HA 0.344 4.514 4.170 0.001 0.000 0.291 276 I C 0.081 176.240 176.117 0.069 0.000 1.031 276 I CA 0.059 61.324 61.300 -0.058 0.000 1.293 276 I CB 0.857 38.675 38.000 -0.304 0.000 1.403 276 I HN 0.585 nan 8.210 nan 0.000 0.484 277 M N 4.502 124.180 119.600 0.131 0.000 2.716 277 M HA 0.488 4.969 4.480 0.001 0.000 0.307 277 M C -1.113 175.293 176.300 0.175 0.000 1.223 277 M CA -0.851 54.540 55.300 0.152 0.000 0.871 277 M CB 2.010 34.687 32.600 0.128 0.000 1.739 277 M HN 0.301 nan 8.290 nan 0.000 0.475 278 D N 0.572 121.083 120.400 0.185 0.000 2.185 278 D HA 0.419 5.059 4.640 0.001 0.000 0.247 278 D C -0.638 175.781 176.300 0.198 0.000 1.027 278 D CA -0.090 53.987 54.000 0.129 0.000 0.861 278 D CB 0.986 41.929 40.800 0.238 0.000 1.202 278 D HN 0.541 nan 8.370 nan 0.000 0.453 279 F N -0.313 119.705 119.950 0.114 0.000 2.907 279 F HA -0.192 4.336 4.527 0.001 0.000 0.244 279 F C -1.738 174.098 175.800 0.060 0.000 1.007 279 F CA -0.249 57.798 58.000 0.078 0.000 0.872 279 F CB -1.713 37.328 39.000 0.069 0.000 0.767 279 F HN 0.169 nan 8.300 nan 0.000 0.837 280 P HA 0.152 nan 4.420 nan 0.000 0.275 280 P C 0.050 177.404 177.300 0.090 0.000 1.227 280 P CA 0.003 63.172 63.100 0.116 0.000 0.781 280 P CB 1.026 32.772 31.700 0.076 0.000 0.906 281 E N 1.860 122.102 120.200 0.071 0.000 2.283 281 E HA 0.101 4.452 4.350 0.001 0.000 0.271 281 E C 1.245 177.856 176.600 0.018 0.000 1.031 281 E CA -0.819 55.608 56.400 0.045 0.000 0.868 281 E CB 0.886 30.610 29.700 0.039 0.000 1.094 281 E HN 0.314 nan 8.360 nan 0.000 0.401 282 K N 1.650 122.054 120.400 0.006 0.000 2.113 282 K HA -0.276 4.045 4.320 0.001 0.000 0.208 282 K C 1.951 178.539 176.600 -0.021 0.000 1.047 282 K CA 1.558 57.837 56.287 -0.012 0.000 0.928 282 K CB -0.092 32.401 32.500 -0.012 0.000 0.716 282 K HN 0.458 nan 8.250 nan 0.000 0.446 283 Q N 0.849 120.642 119.800 -0.011 0.000 2.020 283 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 283 Q C 1.865 177.855 176.000 -0.018 0.000 0.982 283 Q CA 2.383 58.177 55.803 -0.015 0.000 0.838 283 Q CB -0.335 28.400 28.738 -0.005 0.000 0.899 283 Q HN 0.294 nan 8.270 nan 0.000 0.423 284 T N 0.792 115.345 114.554 -0.002 0.000 2.746 284 T HA -0.112 4.238 4.350 0.001 0.000 0.267 284 T C 1.766 176.453 174.700 -0.021 0.000 1.039 284 T CA 1.523 63.626 62.100 0.005 0.000 1.142 284 T CB -0.282 68.605 68.868 0.032 0.000 0.866 284 T HN 0.276 nan 8.240 nan 0.000 0.444 285 I N 0.686 121.235 120.570 -0.034 0.000 2.226 285 I HA -0.177 3.994 4.170 0.001 0.000 0.245 285 I C 2.608 178.639 176.117 -0.142 0.000 1.100 285 I CA 1.340 62.595 61.300 -0.075 0.000 1.374 285 I CB -0.312 37.650 38.000 -0.064 0.000 1.057 285 I HN 0.179 nan 8.210 nan 0.000 0.413 286 K N 0.572 120.901 120.400 -0.118 0.000 2.057 286 K HA -0.148 4.173 4.320 0.001 0.000 0.207 286 K C 1.891 178.412 176.600 -0.131 0.000 1.049 286 K CA 1.384 57.585 56.287 -0.144 0.000 0.931 286 K CB -0.221 32.222 32.500 -0.096 0.000 0.714 286 K HN 0.267 nan 8.250 nan 0.000 0.440 287 N N 1.053 119.703 118.700 -0.083 0.000 2.244 287 N HA -0.091 4.649 4.740 0.001 0.000 0.183 287 N C 1.737 177.207 175.510 -0.067 0.000 1.016 287 N CA 0.956 53.971 53.050 -0.059 0.000 0.866 287 N CB -0.090 38.381 38.487 -0.028 0.000 0.980 287 N HN 0.208 nan 8.380 nan 0.000 0.430 288 I N 0.469 120.985 120.570 -0.089 0.000 2.353 288 I HA -0.141 4.029 4.170 0.001 0.000 0.248 288 I C 1.883 177.903 176.117 -0.162 0.000 1.119 288 I CA 0.670 61.915 61.300 -0.093 0.000 1.417 288 I CB -0.087 37.866 38.000 -0.078 0.000 1.078 288 I HN 0.023 nan 8.210 nan 0.000 0.421 289 I N 0.817 121.214 120.570 -0.290 0.000 2.226 289 I HA -0.277 3.893 4.170 0.001 0.000 0.245 289 I C 2.320 178.398 176.117 -0.065 0.000 1.100 289 I CA 1.419 62.450 61.300 -0.448 0.000 1.374 289 I CB -0.351 37.209 38.000 -0.733 0.000 1.057 289 I HN 0.133 nan 8.210 nan 0.000 0.413 290 K N 0.579 120.958 120.400 -0.035 0.000 2.360 290 K HA -0.192 4.128 4.320 0.001 0.000 0.201 290 K C 1.789 178.453 176.600 0.106 0.000 1.046 290 K CA 0.852 57.184 56.287 0.075 0.000 0.945 290 K CB -0.399 32.097 32.500 -0.005 0.000 0.750 290 K HN 0.404 nan 8.250 nan 0.000 0.464 291 N N 1.419 120.138 118.700 0.032 0.000 2.309 291 N HA -0.100 4.640 4.740 0.001 0.000 0.182 291 N C -0.053 175.465 175.510 0.013 0.000 1.018 291 N CA 0.500 53.554 53.050 0.006 0.000 0.876 291 N CB 0.158 38.626 38.487 -0.031 0.000 0.972 291 N HN 0.208 nan 8.380 nan 0.000 0.434 292 N N 1.525 120.242 118.700 0.029 0.000 2.503 292 N HA -0.004 4.736 4.740 0.001 0.000 0.267 292 N C -0.317 175.099 175.510 -0.157 0.000 1.214 292 N CA 0.124 53.112 53.050 -0.102 0.000 0.959 292 N CB 1.106 39.474 38.487 -0.199 0.000 1.142 292 N HN 0.099 nan 8.380 nan 0.000 0.455 293 K N 2.079 122.350 120.400 -0.215 0.000 2.248 293 K HA 0.246 4.567 4.320 0.001 0.000 0.281 293 K C -0.905 175.545 176.600 -0.249 0.000 1.054 293 K CA -0.137 56.080 56.287 -0.115 0.000 0.903 293 K CB 0.319 32.784 32.500 -0.057 0.000 1.077 293 K HN 0.311 nan 8.250 nan 0.000 0.474 294 F N 0.000 119.973 119.950 0.038 0.000 2.286 294 F HA 0.000 4.527 4.527 0.001 0.000 0.279 294 F CA 0.000 58.026 58.000 0.044 0.000 1.383 294 F CB 0.000 39.033 39.000 0.055 0.000 1.145 294 F HN 0.000 nan 8.300 nan 0.000 0.574