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 3dxa_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKTTQXPTSM DCAEGRAANL PcNHSTISGN EYXXXXXVYW YRQIHSQGPQ DATA SEQUENCE YIIHGLKNXX XXXXNETNEX XXXXXXMASL IIRKSSTLIL PHATLRDTAV DATA SEQUENCE YYcIVWGGYQ KVTFGTGTKL QVIPIQNPDP AVYQLRDSKS SDKSVcLFTD DATA SEQUENCE FDSQTNVSQS KDSDVYITDK CVLDMRSMDF KSNSAVAWSN KSDFAcANAF DATA SEQUENCE NNSIIPEDTF FPSPE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.009 19.000 0.014 0.000 0.831 3 K N 1.900 122.313 120.400 0.021 0.000 2.577 3 K HA 0.265 4.585 4.320 -0.000 0.000 0.210 3 K C -0.593 176.045 176.600 0.063 0.000 1.048 3 K CA 0.892 57.201 56.287 0.035 0.000 1.188 3 K CB 0.146 32.663 32.500 0.028 0.000 0.910 3 K HN 0.644 nan 8.250 nan 0.000 0.483 4 T N -2.035 112.550 114.554 0.052 0.000 3.974 4 T HA 0.007 4.356 4.350 -0.000 0.000 0.208 4 T C -0.361 174.362 174.700 0.038 0.000 0.777 4 T CA -0.888 61.240 62.100 0.046 0.000 1.503 4 T CB -0.276 68.605 68.868 0.022 0.000 0.853 4 T HN 0.050 nan 8.240 nan 0.000 0.600 5 T N 1.152 115.729 114.554 0.038 0.000 2.729 5 T HA 0.659 5.009 4.350 -0.000 0.000 0.296 5 T C -0.140 174.585 174.700 0.041 0.000 0.928 5 T CA -0.615 61.505 62.100 0.035 0.000 1.045 5 T CB 1.758 70.641 68.868 0.026 0.000 0.902 5 T HN 0.611 nan 8.240 nan 0.000 0.500 9 T N -1.456 113.126 114.554 0.046 0.000 2.822 9 T HA 0.097 4.447 4.350 -0.000 0.000 0.270 9 T C 0.811 175.538 174.700 0.044 0.000 1.064 9 T CA 1.578 63.705 62.100 0.044 0.000 1.131 9 T CB -0.268 68.625 68.868 0.041 0.000 0.858 9 T HN 0.949 nan 8.240 nan 0.000 0.483 10 S N -0.759 114.967 115.700 0.044 0.000 2.654 10 S HA 0.581 5.051 4.470 -0.000 0.000 0.267 10 S C -1.401 173.221 174.600 0.037 0.000 1.151 10 S CA -0.875 57.352 58.200 0.045 0.000 0.873 10 S CB 1.538 64.764 63.200 0.043 0.000 1.181 10 S HN 0.812 nan 8.310 nan 0.000 0.489 11 M N 1.063 120.683 119.600 0.033 0.000 2.363 11 M HA 0.293 4.773 4.480 -0.000 0.000 0.208 11 M C -2.828 173.483 176.300 0.019 0.000 0.833 11 M CA -0.008 55.306 55.300 0.023 0.000 0.810 11 M CB 0.580 33.191 32.600 0.019 0.000 2.068 11 M HN 0.826 nan 8.290 nan 0.000 0.560 12 D N 2.468 122.874 120.400 0.010 0.000 2.414 12 D HA 0.885 5.525 4.640 -0.000 0.000 0.241 12 D C -1.217 175.076 176.300 -0.010 0.000 1.008 12 D CA -0.099 53.906 54.000 0.007 0.000 1.001 12 D CB 2.321 43.130 40.800 0.014 0.000 1.277 12 D HN 0.780 nan 8.370 nan 0.000 0.538 13 C N -0.091 119.201 119.300 -0.013 0.000 3.312 13 C HA 0.793 5.253 4.460 -0.000 0.000 0.332 13 C C -1.591 173.383 174.990 -0.026 0.000 1.340 13 C CA -0.359 58.642 59.018 -0.029 0.000 1.265 13 C CB 0.836 28.548 27.740 -0.047 0.000 1.563 13 C HN 0.676 nan 8.230 nan 0.000 0.471 14 A N 2.084 124.883 122.820 -0.036 0.000 2.318 14 A HA 0.662 4.982 4.320 -0.000 0.000 0.324 14 A C -0.387 177.171 177.584 -0.043 0.000 1.170 14 A CA -0.235 51.781 52.037 -0.036 0.000 0.810 14 A CB 0.641 19.618 19.000 -0.037 0.000 1.198 14 A HN 0.920 nan 8.150 nan 0.000 0.484 15 E N 1.835 122.014 120.200 -0.035 0.000 2.328 15 E HA 0.356 4.705 4.350 -0.000 0.000 0.265 15 E C 0.174 176.750 176.600 -0.039 0.000 1.057 15 E CA 0.264 56.645 56.400 -0.031 0.000 0.916 15 E CB 0.250 29.935 29.700 -0.024 0.000 0.993 15 E HN 0.814 nan 8.360 nan 0.000 0.446 16 G N 5.543 114.313 108.800 -0.050 0.000 3.627 16 G HA2 0.035 3.995 3.960 -0.000 0.000 0.295 16 G HA3 0.035 3.995 3.960 -0.000 0.000 0.295 16 G C 0.276 175.076 174.900 -0.168 0.000 2.784 16 G CA -0.435 44.625 45.100 -0.067 0.000 0.644 16 G HN 0.629 nan 8.290 nan 0.000 0.341 17 R N 1.199 121.579 120.500 -0.200 0.000 1.369 17 R HA 0.415 4.755 4.340 -0.000 0.000 0.097 17 R C 2.212 178.410 176.300 -0.169 0.000 0.565 17 R CA 0.725 56.679 56.100 -0.244 0.000 1.907 17 R CB -0.690 29.501 30.300 -0.181 0.000 0.513 17 R HN 0.519 nan 8.270 nan 0.000 0.743 18 A N 1.337 124.083 122.820 -0.124 0.000 2.546 18 A HA 0.195 4.515 4.320 -0.000 0.000 0.190 18 A C 0.972 178.480 177.584 -0.127 0.000 1.102 18 A CA 1.654 53.620 52.037 -0.118 0.000 0.909 18 A CB -1.150 17.793 19.000 -0.095 0.000 0.818 18 A HN 0.910 nan 8.150 nan 0.000 0.557 19 A N -2.076 120.668 122.820 -0.127 0.000 2.574 19 A HA 0.646 4.966 4.320 -0.000 0.000 0.297 19 A C -0.774 176.708 177.584 -0.171 0.000 1.062 19 A CA -0.296 51.662 52.037 -0.132 0.000 0.686 19 A CB 0.824 19.747 19.000 -0.127 0.000 1.285 19 A HN 0.553 nan 8.150 nan 0.000 0.403 20 N N 0.575 119.179 118.700 -0.160 0.000 2.711 20 N HA 0.392 5.131 4.740 -0.000 0.000 0.263 20 N C -1.823 173.616 175.510 -0.119 0.000 1.667 20 N CA -0.072 52.897 53.050 -0.136 0.000 0.785 20 N CB 0.905 39.337 38.487 -0.093 0.000 1.231 20 N HN 0.373 nan 8.380 nan 0.000 0.503 21 L N 2.369 123.492 121.223 -0.166 0.000 2.384 21 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 21 L C -2.213 174.668 176.870 0.018 0.000 1.024 21 L CA -1.762 53.001 54.840 -0.129 0.000 0.899 21 L CB 0.890 42.773 42.059 -0.293 0.000 1.243 21 L HN 0.200 nan 8.230 nan 0.000 0.449 22 P HA 0.386 nan 4.420 nan 0.000 0.279 22 P C -1.052 176.436 177.300 0.313 0.000 1.276 22 P CA -0.630 62.572 63.100 0.170 0.000 0.801 22 P CB 2.055 33.804 31.700 0.081 0.000 1.127 23 c N 0.696 119.447 118.600 0.251 0.000 3.146 23 c HA 0.366 4.935 4.570 -0.000 0.000 0.405 23 c C -1.510 172.598 174.090 0.029 0.000 1.012 23 c CA -0.499 55.944 56.329 0.190 0.000 1.217 23 c CB 0.131 42.816 42.510 0.291 0.000 1.599 23 c HN 0.541 nan 8.230 nan 0.000 0.567 24 N N 3.292 121.980 118.700 -0.020 0.000 2.476 24 N HA 0.383 5.123 4.740 -0.000 0.000 0.257 24 N C -1.449 174.014 175.510 -0.077 0.000 0.970 24 N CA -0.145 52.829 53.050 -0.126 0.000 0.938 24 N CB 1.138 39.591 38.487 -0.057 0.000 1.144 24 N HN 0.891 nan 8.380 nan 0.000 0.500 25 H N -1.058 118.041 119.070 0.048 0.000 2.736 25 H HA 0.344 4.900 4.556 -0.000 0.000 0.271 25 H C -0.171 175.178 175.328 0.035 0.000 1.184 25 H CA -0.926 55.144 56.048 0.037 0.000 1.378 25 H CB 0.366 30.154 29.762 0.044 0.000 1.428 25 H HN 0.238 nan 8.280 nan 0.000 0.500 26 S N 1.096 116.852 115.700 0.094 0.000 2.663 26 S HA 0.140 4.610 4.470 -0.000 0.000 0.243 26 S C 0.434 175.069 174.600 0.058 0.000 1.009 26 S CA -0.059 58.175 58.200 0.057 0.000 0.988 26 S CB -0.158 63.051 63.200 0.014 0.000 0.896 26 S HN 0.787 nan 8.310 nan 0.000 0.502 27 T N -0.142 114.452 114.554 0.068 0.000 2.856 27 T HA 0.789 5.139 4.350 -0.000 0.000 0.283 27 T C -0.676 174.071 174.700 0.077 0.000 1.008 27 T CA -0.898 61.241 62.100 0.065 0.000 0.997 27 T CB 1.729 70.620 68.868 0.038 0.000 0.992 27 T HN 0.469 nan 8.240 nan 0.000 0.454 28 I N 2.147 122.755 120.570 0.064 0.000 2.710 28 I HA 0.375 4.545 4.170 -0.000 0.000 0.283 28 I C -0.903 175.221 176.117 0.013 0.000 1.355 28 I CA -0.359 60.960 61.300 0.032 0.000 1.094 28 I CB 1.383 39.396 38.000 0.021 0.000 1.365 28 I HN 0.991 nan 8.210 nan 0.000 0.435 29 S N 4.032 119.729 115.700 -0.006 0.000 2.578 29 S HA 0.597 5.067 4.470 -0.000 0.000 0.283 29 S C 0.936 175.516 174.600 -0.033 0.000 1.195 29 S CA -0.006 58.186 58.200 -0.013 0.000 1.050 29 S CB 1.745 64.938 63.200 -0.011 0.000 1.012 29 S HN 0.841 nan 8.310 nan 0.000 0.511 30 G N 1.298 110.076 108.800 -0.037 0.000 2.712 30 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.212 30 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.212 30 G C 1.057 175.900 174.900 -0.095 0.000 1.142 30 G CA 0.141 45.211 45.100 -0.051 0.000 0.789 30 G HN 0.863 nan 8.290 nan 0.000 0.535 31 N N 0.823 119.472 118.700 -0.085 0.000 2.501 31 N HA 0.007 4.747 4.740 -0.000 0.000 0.195 31 N C -0.181 175.252 175.510 -0.128 0.000 1.213 31 N CA 0.100 53.084 53.050 -0.110 0.000 0.864 31 N CB 0.124 38.578 38.487 -0.054 0.000 0.999 31 N HN 0.302 nan 8.380 nan 0.000 0.454 32 E N 0.154 120.286 120.200 -0.114 0.000 2.151 32 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 32 E C -0.848 175.744 176.600 -0.013 0.000 0.936 32 E CA -0.703 55.672 56.400 -0.041 0.000 0.777 32 E CB 1.005 30.687 29.700 -0.030 0.000 1.108 32 E HN 0.153 nan 8.360 nan 0.000 0.401 40 Y N 2.533 122.972 120.300 0.231 0.000 2.446 40 Y HA 0.701 5.251 4.550 0.000 0.000 0.345 40 Y C -0.712 175.297 175.900 0.183 0.000 0.984 40 Y CA -0.376 57.906 58.100 0.304 0.000 1.058 40 Y CB 2.381 40.993 38.460 0.253 0.000 1.220 40 Y HN 0.652 nan 8.280 nan 0.000 0.455 41 W N 3.518 125.022 121.300 0.341 0.000 2.600 41 W HA 0.548 5.209 4.660 0.000 0.000 0.325 41 W C -1.398 175.310 176.519 0.315 0.000 1.034 41 W CA -0.814 56.711 57.345 0.300 0.000 1.226 41 W CB 1.075 30.625 29.460 0.150 0.000 1.379 41 W HN 0.415 nan 8.180 nan 0.000 0.466 42 Y N 1.786 122.355 120.300 0.449 0.000 2.562 42 Y HA 0.627 5.177 4.550 0.000 0.000 0.343 42 Y C 0.104 176.245 175.900 0.401 0.000 1.025 42 Y CA -1.464 56.877 58.100 0.402 0.000 1.082 42 Y CB 2.339 41.084 38.460 0.475 0.000 1.264 42 Y HN 0.286 nan 8.280 nan 0.000 0.478 43 R N 2.086 122.775 120.500 0.314 0.000 2.628 43 R HA 0.408 4.748 4.340 -0.000 0.000 0.288 43 R C -1.873 174.444 176.300 0.028 0.000 0.980 43 R CA -0.735 55.339 56.100 -0.044 0.000 0.891 43 R CB 1.798 31.929 30.300 -0.281 0.000 1.188 43 R HN 0.772 nan 8.270 nan 0.000 0.450 44 Q N 5.346 125.134 119.800 -0.019 0.000 2.363 44 Q HA 0.312 4.652 4.340 -0.000 0.000 0.265 44 Q C -0.983 174.996 176.000 -0.035 0.000 1.032 44 Q CA -0.541 55.285 55.803 0.038 0.000 0.746 44 Q CB 1.256 30.107 28.738 0.188 0.000 1.237 44 Q HN 0.702 nan 8.270 nan 0.000 0.475 45 I N 5.313 125.865 120.570 -0.031 0.000 2.270 45 I HA 0.007 4.177 4.170 -0.000 0.000 0.300 45 I C 0.806 176.966 176.117 0.070 0.000 1.186 45 I CA -0.022 61.281 61.300 0.006 0.000 1.431 45 I CB -0.721 37.284 38.000 0.007 0.000 1.485 45 I HN 0.880 nan 8.210 nan 0.000 0.650 46 H N 2.992 122.053 119.070 -0.014 0.000 1.453 46 H HA -0.460 4.096 4.556 -0.000 0.000 0.090 46 H C 1.996 177.324 175.328 0.001 0.000 0.584 46 H CA 2.247 58.296 56.048 0.001 0.000 1.901 46 H CB -1.023 28.744 29.762 0.007 0.000 2.257 46 H HN 0.465 nan 8.280 nan 0.000 0.961 47 S N 0.055 115.357 115.700 -0.664 0.000 2.387 47 S HA -0.035 4.435 4.470 -0.000 0.000 0.226 47 S C 1.314 175.750 174.600 -0.273 0.000 1.026 47 S CA 1.476 59.271 58.200 -0.674 0.000 0.972 47 S CB -0.084 62.897 63.200 -0.365 0.000 0.814 47 S HN 0.615 nan 8.310 nan 0.000 0.477 48 Q N 0.251 119.960 119.800 -0.153 0.000 2.997 48 Q HA 0.678 5.018 4.340 -0.000 0.000 0.214 48 Q C 0.268 176.215 176.000 -0.089 0.000 1.153 48 Q CA 0.427 56.175 55.803 -0.091 0.000 0.478 48 Q CB -0.079 28.630 28.738 -0.048 0.000 5.352 48 Q HN 0.453 nan 8.270 nan 0.000 0.337 49 G N 0.318 109.083 108.800 -0.058 0.000 1.834 49 G HA2 0.322 4.282 3.960 -0.000 0.000 0.247 49 G HA3 0.322 4.282 3.960 -0.000 0.000 0.247 49 G C -2.935 171.942 174.900 -0.039 0.000 1.691 49 G CA -1.036 44.022 45.100 -0.070 0.000 0.922 49 G HN 0.163 nan 8.290 nan 0.000 0.682 50 P HA 0.205 nan 4.420 nan 0.000 0.267 50 P C 0.308 177.694 177.300 0.143 0.000 1.200 50 P CA -0.092 63.046 63.100 0.063 0.000 0.772 50 P CB 0.619 32.315 31.700 -0.007 0.000 0.855 51 Q N 1.732 121.611 119.800 0.133 0.000 2.195 51 Q HA 0.335 4.674 4.340 -0.000 0.000 0.250 51 Q C -0.796 175.104 176.000 -0.167 0.000 0.988 51 Q CA -0.901 54.956 55.803 0.090 0.000 0.911 51 Q CB 0.550 29.306 28.738 0.031 0.000 1.258 51 Q HN 0.409 nan 8.270 nan 0.000 0.475 52 Y N 0.373 120.332 120.300 -0.569 0.000 2.326 52 Y HA 0.226 4.776 4.550 -0.000 0.000 0.333 52 Y C 0.062 175.757 175.900 -0.342 0.000 1.240 52 Y CA 0.248 57.775 58.100 -0.956 0.000 1.365 52 Y CB 0.666 38.774 38.460 -0.587 0.000 1.289 52 Y HN 0.711 nan 8.280 nan 0.000 0.548 53 I N 3.588 123.546 120.570 -1.021 0.000 3.623 53 I HA 0.287 4.457 4.170 -0.000 0.000 0.253 53 I C -0.629 174.931 176.117 -0.929 0.000 1.144 53 I CA -0.016 60.902 61.300 -0.636 0.000 1.461 53 I CB 0.880 38.770 38.000 -0.182 0.000 1.575 53 I HN 0.566 nan 8.210 nan 0.000 0.445 54 I N 0.458 120.439 120.570 -0.981 0.000 2.785 54 I HA 0.199 4.369 4.170 -0.000 0.000 0.293 54 I C -1.309 174.733 176.117 -0.125 0.000 1.446 54 I CA -0.712 60.352 61.300 -0.392 0.000 1.028 54 I CB 1.830 39.734 38.000 -0.161 0.000 1.349 54 I HN 0.181 nan 8.210 nan 0.000 0.438 55 H N 5.394 124.393 119.070 -0.118 0.000 2.570 55 H HA 0.945 5.501 4.556 -0.000 0.000 0.342 55 H C -0.445 174.872 175.328 -0.019 0.000 1.245 55 H CA -0.228 55.697 56.048 -0.204 0.000 1.318 55 H CB 1.599 30.835 29.762 -0.876 0.000 1.694 55 H HN 0.748 nan 8.280 nan 0.000 0.592 56 G N -0.834 107.900 108.800 -0.110 0.000 2.894 56 G HA2 0.298 4.258 3.960 -0.000 0.000 0.164 56 G HA3 0.298 4.258 3.960 -0.000 0.000 0.164 56 G C -0.402 174.584 174.900 0.143 0.000 1.180 56 G CA 0.011 45.047 45.100 -0.107 0.000 0.997 56 G HN 0.650 nan 8.290 nan 0.000 0.572 57 L N -2.227 119.041 121.223 0.075 0.000 2.775 57 L HA 0.561 4.901 4.340 -0.000 0.000 0.175 57 L C 0.183 176.984 176.870 -0.116 0.000 1.110 57 L CA 0.158 55.000 54.840 0.002 0.000 0.862 57 L CB 0.633 42.706 42.059 0.023 0.000 1.381 57 L HN 0.185 nan 8.230 nan 0.000 0.499 58 K N 1.172 121.540 120.400 -0.054 0.000 3.239 58 K HA 0.360 4.680 4.320 -0.000 0.000 0.204 58 K C -1.250 175.361 176.600 0.018 0.000 1.126 58 K CA -0.097 56.184 56.287 -0.010 0.000 0.948 58 K CB 0.582 33.071 32.500 -0.019 0.000 0.818 58 K HN 0.193 nan 8.250 nan 0.000 0.480 67 E N -0.415 119.771 120.200 -0.024 0.000 2.355 67 E HA 0.623 4.973 4.350 -0.000 0.000 0.261 67 E C -1.272 175.301 176.600 -0.046 0.000 0.943 67 E CA -0.744 55.635 56.400 -0.034 0.000 0.806 67 E CB 2.343 32.013 29.700 -0.050 0.000 1.286 67 E HN -0.058 nan 8.360 nan 0.000 0.424 68 T N 1.655 116.184 114.554 -0.042 0.000 4.445 68 T HA 0.176 4.526 4.350 -0.000 0.000 0.365 68 T C -1.358 173.328 174.700 -0.023 0.000 0.885 68 T CA -0.861 61.217 62.100 -0.037 0.000 0.987 68 T CB 0.173 69.024 68.868 -0.029 0.000 1.150 68 T HN 0.695 nan 8.240 nan 0.000 0.464 69 N N 1.378 120.064 118.700 -0.024 0.000 3.513 69 N HA 0.682 5.422 4.740 -0.000 0.000 0.351 69 N C -0.423 175.081 175.510 -0.009 0.000 1.624 69 N CA -0.856 52.191 53.050 -0.005 0.000 0.712 69 N CB 0.471 38.967 38.487 0.016 0.000 2.106 69 N HN 0.273 nan 8.380 nan 0.000 0.649 79 A N 0.966 123.755 122.820 -0.052 0.000 2.547 79 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 79 A C -0.832 176.699 177.584 -0.089 0.000 1.061 79 A CA -0.475 51.504 52.037 -0.096 0.000 0.808 79 A CB 1.006 19.937 19.000 -0.115 0.000 1.304 79 A HN 0.083 nan 8.150 nan 0.000 0.393 80 S N 1.110 116.745 115.700 -0.107 0.000 2.654 80 S HA 0.816 5.286 4.470 -0.000 0.000 0.283 80 S C -0.446 174.055 174.600 -0.165 0.000 1.180 80 S CA -0.614 57.519 58.200 -0.113 0.000 1.021 80 S CB 1.451 64.600 63.200 -0.085 0.000 1.018 80 S HN 0.903 nan 8.310 nan 0.000 0.532 81 L N 2.502 123.652 121.223 -0.122 0.000 2.482 81 L HA 0.559 4.899 4.340 -0.000 0.000 0.269 81 L C -1.849 174.995 176.870 -0.044 0.000 0.967 81 L CA -0.483 54.286 54.840 -0.118 0.000 0.851 81 L CB 0.691 42.705 42.059 -0.076 0.000 1.242 81 L HN 0.644 nan 8.230 nan 0.000 0.404 82 I N 5.812 126.363 120.570 -0.031 0.000 2.355 82 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 82 I C 0.134 176.286 176.117 0.058 0.000 0.999 82 I CA -0.383 60.920 61.300 0.005 0.000 1.163 82 I CB 1.522 39.515 38.000 -0.012 0.000 1.316 82 I HN 0.514 nan 8.210 nan 0.000 0.454 83 I N 5.002 125.617 120.570 0.075 0.000 3.842 83 I HA 0.356 4.526 4.170 -0.000 0.000 0.273 83 I C 1.052 177.220 176.117 0.085 0.000 1.348 83 I CA -0.996 60.376 61.300 0.119 0.000 0.948 83 I CB 0.712 38.787 38.000 0.124 0.000 1.534 83 I HN 0.511 nan 8.210 nan 0.000 0.656 84 R N 0.798 121.359 120.500 0.103 0.000 2.423 84 R HA 0.125 4.465 4.340 -0.000 0.000 0.248 84 R C 0.620 177.107 176.300 0.312 0.000 1.019 84 R CA 0.131 56.328 56.100 0.161 0.000 1.119 84 R CB 0.130 30.485 30.300 0.092 0.000 1.176 84 R HN 0.361 nan 8.270 nan 0.000 0.526 85 K N -0.336 120.202 120.400 0.229 0.000 2.485 85 K HA 0.129 4.448 4.320 -0.000 0.000 0.200 85 K C 0.095 176.541 176.600 -0.257 0.000 1.352 85 K CA 0.723 57.035 56.287 0.042 0.000 0.953 85 K CB 1.192 33.703 32.500 0.017 0.000 1.387 85 K HN 0.108 nan 8.250 nan 0.000 0.512 86 S N 0.701 116.231 115.700 -0.283 0.000 2.465 86 S HA 0.183 4.653 4.470 -0.000 0.000 0.186 86 S C -0.403 174.165 174.600 -0.052 0.000 0.839 86 S CA -0.895 57.117 58.200 -0.314 0.000 1.037 86 S CB 0.120 63.241 63.200 -0.132 0.000 1.407 86 S HN 0.087 nan 8.310 nan 0.000 0.396 87 S N 1.718 117.487 115.700 0.115 0.000 2.632 87 S HA 0.805 5.275 4.470 -0.000 0.000 0.267 87 S C -0.078 174.676 174.600 0.257 0.000 1.276 87 S CA -0.519 57.868 58.200 0.311 0.000 0.998 87 S CB 1.000 64.545 63.200 0.575 0.000 0.953 87 S HN 0.710 nan 8.310 nan 0.000 0.547 88 T N 2.338 116.973 114.554 0.136 0.000 2.937 88 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 88 T C -0.887 173.666 174.700 -0.245 0.000 0.991 88 T CA -0.581 61.514 62.100 -0.009 0.000 0.990 88 T CB 1.099 69.948 68.868 -0.032 0.000 0.991 88 T HN 0.572 nan 8.240 nan 0.000 0.440 89 L N 4.705 125.556 121.223 -0.620 0.000 2.361 89 L HA 0.485 4.825 4.340 -0.000 0.000 0.278 89 L C -0.419 176.170 176.870 -0.470 0.000 1.113 89 L CA -0.477 53.858 54.840 -0.842 0.000 0.849 89 L CB -0.223 40.894 42.059 -1.571 0.000 1.155 89 L HN 0.596 nan 8.230 nan 0.000 0.452 90 I N 6.385 126.763 120.570 -0.320 0.000 2.416 90 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 90 I C -0.311 175.674 176.117 -0.221 0.000 1.051 90 I CA -0.035 61.121 61.300 -0.240 0.000 1.375 90 I CB 0.460 38.368 38.000 -0.154 0.000 1.407 90 I HN 0.440 nan 8.210 nan 0.000 0.516 91 L N 9.131 130.232 121.223 -0.203 0.000 2.295 91 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 91 L C -1.791 175.035 176.870 -0.074 0.000 1.018 91 L CA -1.168 53.593 54.840 -0.133 0.000 0.841 91 L CB 1.466 43.433 42.059 -0.153 0.000 1.218 91 L HN 0.408 nan 8.230 nan 0.000 0.424 92 P HA 0.029 nan 4.420 nan 0.000 0.214 92 P C -0.104 177.220 177.300 0.040 0.000 1.152 92 P CA 0.692 63.801 63.100 0.014 0.000 0.874 92 P CB 0.339 32.079 31.700 0.066 0.000 0.782 93 H N -0.082 118.962 119.070 -0.044 0.000 2.661 93 H HA 0.590 5.146 4.556 -0.000 0.000 0.290 93 H C -0.168 175.140 175.328 -0.032 0.000 1.082 93 H CA -0.814 55.213 56.048 -0.036 0.000 1.234 93 H CB 0.028 29.774 29.762 -0.027 0.000 1.387 93 H HN 0.091 nan 8.280 nan 0.000 0.476 94 A N 3.263 126.089 122.820 0.009 0.000 2.440 94 A HA 0.490 4.810 4.320 -0.000 0.000 0.251 94 A C 0.604 178.201 177.584 0.022 0.000 1.089 94 A CA 0.159 52.198 52.037 0.003 0.000 0.779 94 A CB 0.013 18.991 19.000 -0.035 0.000 1.022 94 A HN 0.744 nan 8.150 nan 0.000 0.492 95 T N -0.595 113.977 114.554 0.031 0.000 2.864 95 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 95 T C 0.820 175.536 174.700 0.028 0.000 1.082 95 T CA -0.835 61.281 62.100 0.028 0.000 1.009 95 T CB 0.471 69.359 68.868 0.033 0.000 1.234 95 T HN 0.204 nan 8.240 nan 0.000 0.526 96 L N 0.348 121.583 121.223 0.020 0.000 2.046 96 L HA 0.007 4.346 4.340 -0.000 0.000 0.208 96 L C 2.847 179.738 176.870 0.035 0.000 1.077 96 L CA 1.716 56.568 54.840 0.020 0.000 0.747 96 L CB -1.412 40.652 42.059 0.008 0.000 0.896 96 L HN 0.764 nan 8.230 nan 0.000 0.432 97 R N -0.015 120.507 120.500 0.036 0.000 2.139 97 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 97 R C 1.627 177.966 176.300 0.064 0.000 1.145 97 R CA 1.435 57.561 56.100 0.044 0.000 0.976 97 R CB -0.223 30.099 30.300 0.037 0.000 0.866 97 R HN 0.379 nan 8.270 nan 0.000 0.449 98 D N -0.037 120.411 120.400 0.081 0.000 2.348 98 D HA -0.073 4.567 4.640 -0.000 0.000 0.216 98 D C 0.361 176.780 176.300 0.199 0.000 0.970 98 D CA 0.937 55.023 54.000 0.144 0.000 0.889 98 D CB -0.269 40.609 40.800 0.130 0.000 0.912 98 D HN 0.277 nan 8.370 nan 0.000 0.524 99 T N -0.806 113.826 114.554 0.129 0.000 2.793 99 T HA 0.492 4.842 4.350 -0.000 0.000 0.289 99 T C 0.075 174.847 174.700 0.121 0.000 0.956 99 T CA -0.336 61.844 62.100 0.135 0.000 1.177 99 T CB 0.823 69.735 68.868 0.073 0.000 0.897 99 T HN 0.107 nan 8.240 nan 0.000 0.533 100 A N 3.275 126.194 122.820 0.164 0.000 2.511 100 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 100 A C -0.777 176.801 177.584 -0.011 0.000 1.098 100 A CA -0.990 51.048 52.037 0.002 0.000 0.643 100 A CB 0.865 19.752 19.000 -0.189 0.000 1.302 100 A HN 0.859 nan 8.150 nan 0.000 0.446 101 V N 1.024 120.857 119.914 -0.135 0.000 2.461 101 V HA 0.436 4.555 4.120 -0.000 0.000 0.275 101 V C -1.052 174.784 176.094 -0.430 0.000 1.047 101 V CA 0.103 62.286 62.300 -0.196 0.000 0.955 101 V CB 0.194 31.883 31.823 -0.223 0.000 0.988 101 V HN 0.625 nan 8.190 nan 0.000 0.471 102 Y N 3.986 124.139 120.300 -0.245 0.000 2.377 102 Y HA 0.629 5.179 4.550 -0.000 0.000 0.339 102 Y C -0.457 175.311 175.900 -0.220 0.000 1.011 102 Y CA -0.715 57.356 58.100 -0.049 0.000 1.093 102 Y CB 1.629 40.226 38.460 0.228 0.000 1.201 102 Y HN 0.539 nan 8.280 nan 0.000 0.455 103 Y N 1.452 121.965 120.300 0.354 0.000 2.341 103 Y HA 0.442 4.992 4.550 -0.000 0.000 0.338 103 Y C -0.357 175.461 175.900 -0.137 0.000 0.965 103 Y CA -1.135 57.063 58.100 0.163 0.000 1.108 103 Y CB 1.617 40.257 38.460 0.300 0.000 1.180 103 Y HN 0.618 nan 8.280 nan 0.000 0.458 104 c N 7.869 126.262 118.600 -0.345 0.000 2.239 104 c HA 0.820 5.390 4.570 -0.000 0.000 0.323 104 c C -0.289 173.611 174.090 -0.316 0.000 1.205 104 c CA -0.731 55.091 56.329 -0.846 0.000 1.584 104 c CB -2.164 39.660 42.510 -1.144 0.000 2.201 104 c HN 0.754 nan 8.230 nan 0.000 0.475 105 I N 5.111 125.554 120.570 -0.211 0.000 2.689 105 I HA 0.807 4.977 4.170 -0.000 0.000 0.299 105 I C -0.344 175.775 176.117 0.004 0.000 1.059 105 I CA -0.774 60.466 61.300 -0.099 0.000 1.055 105 I CB 1.961 39.849 38.000 -0.187 0.000 1.243 105 I HN 0.424 nan 8.210 nan 0.000 0.425 106 V N 1.642 121.566 119.914 0.016 0.000 2.427 106 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 106 V C -1.311 174.869 176.094 0.143 0.000 1.034 106 V CA -0.247 62.105 62.300 0.086 0.000 0.893 106 V CB 1.151 32.984 31.823 0.017 0.000 0.982 106 V HN 0.903 nan 8.190 nan 0.000 0.452 107 W N 4.051 125.364 121.300 0.022 0.000 2.600 107 W HA 0.767 5.426 4.660 -0.000 0.000 0.325 107 W C 0.701 177.251 176.519 0.051 0.000 1.034 107 W CA -0.590 56.707 57.345 -0.079 0.000 1.226 107 W CB 2.256 31.545 29.460 -0.284 0.000 1.379 107 W HN 0.851 nan 8.180 nan 0.000 0.466 108 G N 3.208 111.708 108.800 -0.500 0.000 3.434 108 G HA2 0.439 4.398 3.960 -0.000 0.000 0.258 108 G HA3 0.439 4.398 3.960 -0.000 0.000 0.258 108 G C 0.425 174.893 174.900 -0.720 0.000 1.128 108 G CA 0.223 45.063 45.100 -0.433 0.000 0.792 108 G HN 1.283 nan 8.290 nan 0.000 0.539 109 G N -0.495 107.302 108.800 -1.671 0.000 2.705 109 G HA2 0.112 4.072 3.960 -0.000 0.000 0.686 109 G HA3 0.112 4.072 3.960 -0.000 0.000 0.686 109 G C 0.338 174.506 174.900 -1.220 0.000 1.285 109 G CA 0.029 44.089 45.100 -1.734 0.000 0.800 109 G HN 1.832 nan 8.290 nan 0.000 0.611 110 Y N -2.545 117.439 120.300 -0.527 0.000 3.074 110 Y HA -0.376 4.174 4.550 -0.001 0.000 0.485 110 Y C 0.970 176.869 175.900 -0.002 0.000 1.081 110 Y CA 2.521 60.567 58.100 -0.090 0.000 2.830 110 Y CB -1.548 36.843 38.460 -0.115 0.000 0.812 110 Y HN 1.039 nan 8.280 nan 0.000 0.542 111 Q N 3.314 122.653 119.800 -0.769 0.000 2.584 111 Q HA 0.158 4.497 4.340 -0.000 0.000 0.218 111 Q C 0.404 176.398 176.000 -0.010 0.000 1.079 111 Q CA 0.525 56.053 55.803 -0.459 0.000 1.008 111 Q CB 0.478 28.823 28.738 -0.656 0.000 1.267 111 Q HN 0.685 nan 8.270 nan 0.000 0.586 112 K N -1.354 119.021 120.400 -0.043 0.000 2.154 112 K HA 0.378 4.698 4.320 -0.000 0.000 0.264 112 K C -0.013 176.540 176.600 -0.078 0.000 1.008 112 K CA -0.720 55.545 56.287 -0.036 0.000 0.937 112 K CB 0.629 33.096 32.500 -0.054 0.000 1.002 112 K HN 0.333 nan 8.250 nan 0.000 0.469 113 V N -0.674 119.109 119.914 -0.218 0.000 2.509 113 V HA 0.363 4.483 4.120 -0.000 0.000 0.284 113 V C -0.605 175.223 176.094 -0.444 0.000 1.047 113 V CA -0.355 61.687 62.300 -0.430 0.000 0.952 113 V CB 1.330 32.658 31.823 -0.825 0.000 0.988 113 V HN 0.844 nan 8.190 nan 0.000 0.469 114 T N 6.207 120.519 114.554 -0.403 0.000 3.250 114 T HA 0.468 4.817 4.350 -0.000 0.000 0.391 114 T C -0.357 174.197 174.700 -0.243 0.000 1.502 114 T CA 0.002 61.955 62.100 -0.245 0.000 1.320 114 T CB -0.597 68.199 68.868 -0.120 0.000 1.102 114 T HN 0.537 nan 8.240 nan 0.000 0.610 115 F N 1.959 121.791 119.950 -0.197 0.000 2.612 115 F HA 0.347 4.874 4.527 -0.000 0.000 0.389 115 F C 1.584 177.353 175.800 -0.051 0.000 1.055 115 F CA 0.044 57.903 58.000 -0.236 0.000 1.232 115 F CB 0.336 38.990 39.000 -0.577 0.000 1.044 115 F HN 0.531 nan 8.300 nan 0.000 0.560 116 G N 1.801 110.768 108.800 0.279 0.000 2.829 116 G HA2 0.236 4.196 3.960 -0.000 0.000 0.173 116 G HA3 0.236 4.196 3.960 -0.000 0.000 0.173 116 G C 0.756 175.898 174.900 0.403 0.000 1.476 116 G CA -0.019 45.228 45.100 0.244 0.000 1.072 116 G HN 0.527 nan 8.290 nan 0.000 0.577 117 T N -1.020 113.694 114.554 0.267 0.000 3.004 117 T HA 0.285 4.635 4.350 -0.000 0.000 0.243 117 T C 1.532 176.328 174.700 0.160 0.000 1.020 117 T CA 1.247 63.460 62.100 0.187 0.000 1.145 117 T CB 0.077 69.008 68.868 0.105 0.000 0.876 117 T HN 0.598 nan 8.240 nan 0.000 0.449 118 G N 0.606 109.391 108.800 -0.024 0.000 2.665 118 G HA2 0.351 4.311 3.960 -0.000 0.000 0.204 118 G HA3 0.351 4.311 3.960 -0.000 0.000 0.204 118 G C -0.576 174.320 174.900 -0.007 0.000 1.883 118 G CA -0.133 44.963 45.100 -0.007 0.000 0.734 118 G HN 0.269 nan 8.290 nan 0.000 0.811 119 T N 1.794 116.346 114.554 -0.003 0.000 2.758 119 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 119 T C -0.822 173.931 174.700 0.088 0.000 0.981 119 T CA -0.223 61.921 62.100 0.073 0.000 0.965 119 T CB 1.532 70.490 68.868 0.150 0.000 0.927 119 T HN 0.088 nan 8.240 nan 0.000 0.448 120 K N 2.858 123.301 120.400 0.073 0.000 2.268 120 K HA 0.443 4.763 4.320 -0.000 0.000 0.276 120 K C -0.720 175.944 176.600 0.107 0.000 1.080 120 K CA -0.645 55.696 56.287 0.089 0.000 0.910 120 K CB 0.632 33.166 32.500 0.056 0.000 1.163 120 K HN 0.285 nan 8.250 nan 0.000 0.465 121 L N 3.415 124.739 121.223 0.169 0.000 2.276 121 L HA 0.275 4.615 4.340 -0.000 0.000 0.286 121 L C -0.863 176.066 176.870 0.098 0.000 1.061 121 L CA 0.042 54.946 54.840 0.106 0.000 0.807 121 L CB 0.889 42.983 42.059 0.059 0.000 1.177 121 L HN 0.495 nan 8.230 nan 0.000 0.429 122 Q N 4.783 124.616 119.800 0.055 0.000 2.293 122 Q HA 0.518 4.858 4.340 -0.000 0.000 0.261 122 Q C -1.132 174.883 176.000 0.026 0.000 0.960 122 Q CA -0.552 55.277 55.803 0.044 0.000 0.882 122 Q CB 2.293 31.054 28.738 0.038 0.000 1.275 122 Q HN 0.477 nan 8.270 nan 0.000 0.445 123 V N 4.501 124.429 119.914 0.024 0.000 2.378 123 V HA 0.477 4.597 4.120 -0.000 0.000 0.288 123 V C -0.239 175.854 176.094 -0.001 0.000 1.016 123 V CA -0.723 61.581 62.300 0.007 0.000 0.840 123 V CB 1.389 33.218 31.823 0.010 0.000 0.994 123 V HN 0.548 nan 8.190 nan 0.000 0.431 124 I N 5.847 126.410 120.570 -0.010 0.000 2.474 124 I HA 0.599 4.769 4.170 -0.000 0.000 0.294 124 I C -2.493 173.603 176.117 -0.036 0.000 1.005 124 I CA -2.786 58.502 61.300 -0.020 0.000 1.113 124 I CB 1.810 39.806 38.000 -0.008 0.000 1.289 124 I HN 0.358 nan 8.210 nan 0.000 0.436 125 P HA 0.364 nan 4.420 nan 0.000 0.276 125 P C -0.147 177.108 177.300 -0.075 0.000 1.252 125 P CA -0.477 62.581 63.100 -0.071 0.000 0.802 125 P CB 0.637 32.280 31.700 -0.094 0.000 1.035 126 I N -0.412 120.114 120.570 -0.074 0.000 3.245 126 I HA -0.055 4.115 4.170 -0.000 0.000 0.290 126 I C 1.177 177.217 176.117 -0.129 0.000 1.269 126 I CA 1.027 62.276 61.300 -0.086 0.000 1.383 126 I CB -0.657 37.301 38.000 -0.069 0.000 1.337 126 I HN 0.273 nan 8.210 nan 0.000 0.599 127 Q N 1.604 121.327 119.800 -0.127 0.000 2.668 127 Q HA 0.467 4.807 4.340 -0.000 0.000 0.298 127 Q C -1.124 174.782 176.000 -0.156 0.000 1.071 127 Q CA -0.990 54.710 55.803 -0.171 0.000 0.789 127 Q CB 1.821 30.473 28.738 -0.145 0.000 1.497 127 Q HN 0.619 nan 8.270 nan 0.000 0.460 128 N N 1.514 120.110 118.700 -0.173 0.000 2.573 128 N HA 0.379 5.119 4.740 -0.000 0.000 0.262 128 N C -2.541 172.929 175.510 -0.065 0.000 1.029 128 N CA -1.099 51.895 53.050 -0.092 0.000 0.882 128 N CB 0.970 39.420 38.487 -0.062 0.000 1.204 128 N HN 0.261 nan 8.380 nan 0.000 0.519 129 P HA 0.434 nan 4.420 nan 0.000 0.278 129 P C -1.055 176.244 177.300 -0.002 0.000 1.258 129 P CA -0.183 62.898 63.100 -0.033 0.000 0.811 129 P CB 1.284 32.977 31.700 -0.012 0.000 1.063 130 D N -0.287 120.119 120.400 0.010 0.000 3.595 130 D HA 0.171 4.811 4.640 -0.000 0.000 0.253 130 D C -2.686 173.637 176.300 0.040 0.000 1.395 130 D CA -1.028 52.987 54.000 0.025 0.000 0.820 130 D CB -0.025 40.792 40.800 0.028 0.000 1.431 130 D HN 0.106 nan 8.370 nan 0.000 0.690 131 P HA 0.405 nan 4.420 nan 0.000 0.265 131 P C -0.750 176.560 177.300 0.017 0.000 1.193 131 P CA -0.024 63.119 63.100 0.071 0.000 0.765 131 P CB 1.321 33.107 31.700 0.143 0.000 0.823 132 A N 2.562 125.343 122.820 -0.065 0.000 2.605 132 A HA 0.547 4.867 4.320 -0.000 0.000 0.294 132 A C -1.519 175.804 177.584 -0.435 0.000 1.062 132 A CA -0.527 51.313 52.037 -0.328 0.000 0.682 132 A CB 1.349 20.123 19.000 -0.376 0.000 1.278 132 A HN 0.223 nan 8.150 nan 0.000 0.410 133 V N 2.426 121.895 119.914 -0.741 0.000 2.385 133 V HA 0.396 4.516 4.120 -0.000 0.000 0.277 133 V C -1.310 174.576 176.094 -0.347 0.000 1.012 133 V CA -0.319 61.733 62.300 -0.413 0.000 0.832 133 V CB 0.138 31.750 31.823 -0.353 0.000 1.028 133 V HN 0.728 nan 8.190 nan 0.000 0.436 134 Y N 1.879 122.222 120.300 0.071 0.000 2.403 134 Y HA 0.604 5.153 4.550 -0.000 0.000 0.323 134 Y C 0.488 176.452 175.900 0.106 0.000 1.226 134 Y CA -0.549 57.599 58.100 0.081 0.000 1.235 134 Y CB 1.084 39.602 38.460 0.097 0.000 1.248 134 Y HN 0.524 nan 8.280 nan 0.000 0.489 135 Q N 2.304 122.253 119.800 0.249 0.000 2.331 135 Q HA 0.434 4.773 4.340 -0.000 0.000 0.267 135 Q C -0.906 175.188 176.000 0.156 0.000 1.006 135 Q CA -0.299 55.613 55.803 0.181 0.000 0.818 135 Q CB 1.258 30.065 28.738 0.114 0.000 1.276 135 Q HN 0.909 nan 8.270 nan 0.000 0.450 136 L N 2.814 124.123 121.223 0.143 0.000 2.814 136 L HA 0.438 4.778 4.340 -0.000 0.000 0.182 136 L C 1.564 178.485 176.870 0.085 0.000 1.386 136 L CA 0.171 55.082 54.840 0.118 0.000 1.190 136 L CB 0.189 42.318 42.059 0.117 0.000 1.399 136 L HN 0.791 nan 8.230 nan 0.000 0.685 137 R N -2.003 118.543 120.500 0.078 0.000 4.750 137 R HA -0.096 4.244 4.340 -0.000 0.000 0.036 137 R C 1.258 177.596 176.300 0.063 0.000 0.797 137 R CA 0.414 56.554 56.100 0.066 0.000 2.150 137 R CB -0.868 29.461 30.300 0.048 0.000 1.192 137 R HN 0.192 nan 8.270 nan 0.000 0.453 138 D N 0.432 120.858 120.400 0.044 0.000 2.212 138 D HA -0.170 4.469 4.640 -0.000 0.000 0.197 138 D C 1.408 177.730 176.300 0.037 0.000 1.004 138 D CA 2.448 56.467 54.000 0.032 0.000 0.864 138 D CB -0.301 40.510 40.800 0.018 0.000 1.027 138 D HN 0.190 nan 8.370 nan 0.000 0.455 139 S N -0.855 114.867 115.700 0.036 0.000 2.395 139 S HA -0.080 4.389 4.470 -0.000 0.000 0.225 139 S C 1.345 175.954 174.600 0.014 0.000 1.027 139 S CA 1.243 59.457 58.200 0.024 0.000 0.965 139 S CB -0.157 63.058 63.200 0.026 0.000 0.812 139 S HN 0.426 nan 8.310 nan 0.000 0.482 140 K N 0.937 121.348 120.400 0.017 0.000 2.570 140 K HA 0.300 4.620 4.320 -0.000 0.000 0.210 140 K C 1.174 177.790 176.600 0.026 0.000 1.048 140 K CA 0.381 56.682 56.287 0.025 0.000 1.167 140 K CB 0.487 33.001 32.500 0.023 0.000 0.892 140 K HN 0.332 nan 8.250 nan 0.000 0.480 141 S N -0.372 115.341 115.700 0.023 0.000 2.438 141 S HA -0.004 4.466 4.470 -0.000 0.000 0.220 141 S C 1.892 176.511 174.600 0.032 0.000 1.045 141 S CA 0.496 58.710 58.200 0.023 0.000 0.940 141 S CB -0.290 62.919 63.200 0.015 0.000 0.863 141 S HN 0.218 nan 8.310 nan 0.000 0.539 142 S N 3.003 118.722 115.700 0.032 0.000 2.427 142 S HA -0.181 4.289 4.470 -0.000 0.000 0.261 142 S C 0.842 175.482 174.600 0.067 0.000 1.091 142 S CA 2.186 60.413 58.200 0.045 0.000 1.251 142 S CB -0.811 62.413 63.200 0.040 0.000 1.160 142 S HN 0.943 nan 8.310 nan 0.000 0.436 143 D N -1.386 119.062 120.400 0.080 0.000 2.666 143 D HA 0.538 5.178 4.640 -0.000 0.000 0.252 143 D C 0.543 176.921 176.300 0.131 0.000 1.143 143 D CA -0.686 53.365 54.000 0.085 0.000 1.096 143 D CB 0.994 41.835 40.800 0.069 0.000 1.260 143 D HN 0.215 nan 8.370 nan 0.000 0.633 144 K N -1.100 119.392 120.400 0.154 0.000 2.890 144 K HA 0.136 4.455 4.320 -0.000 0.000 0.202 144 K C -0.043 176.651 176.600 0.156 0.000 1.592 144 K CA 0.014 56.376 56.287 0.125 0.000 1.197 144 K CB 0.325 32.889 32.500 0.106 0.000 1.913 144 K HN 0.470 nan 8.250 nan 0.000 0.550 145 S N 1.353 117.181 115.700 0.213 0.000 2.531 145 S HA 0.415 4.885 4.470 -0.000 0.000 0.279 145 S C -0.214 174.604 174.600 0.363 0.000 1.305 145 S CA -0.603 57.746 58.200 0.248 0.000 1.058 145 S CB 1.529 64.868 63.200 0.232 0.000 0.899 145 S HN 0.033 nan 8.310 nan 0.000 0.493 146 V N 3.282 123.380 119.914 0.308 0.000 2.509 146 V HA 0.234 4.353 4.120 -0.000 0.000 0.289 146 V C -0.244 176.054 176.094 0.340 0.000 1.026 146 V CA -0.912 61.607 62.300 0.364 0.000 0.872 146 V CB 0.884 32.832 31.823 0.209 0.000 1.017 146 V HN 1.174 nan 8.190 nan 0.000 0.436 147 c N 5.450 124.303 118.600 0.421 0.000 2.536 147 c HA 0.592 5.162 4.570 -0.000 0.000 0.396 147 c C 0.251 174.617 174.090 0.460 0.000 1.279 147 c CA -0.482 56.087 56.329 0.399 0.000 2.148 147 c CB 0.630 43.401 42.510 0.436 0.000 2.584 147 c HN 0.711 nan 8.230 nan 0.000 0.579 148 L N 4.370 125.833 121.223 0.400 0.000 2.384 148 L HA 0.452 4.792 4.340 -0.000 0.000 0.261 148 L C -0.624 176.457 176.870 0.352 0.000 1.024 148 L CA -0.289 54.781 54.840 0.382 0.000 0.899 148 L CB -0.094 42.152 42.059 0.310 0.000 1.243 148 L HN 0.635 nan 8.230 nan 0.000 0.449 149 F N 4.149 124.165 119.950 0.109 0.000 2.506 149 F HA 0.550 5.077 4.527 -0.000 0.000 0.371 149 F C 0.357 176.291 175.800 0.223 0.000 1.078 149 F CA 0.482 58.404 58.000 -0.130 0.000 1.195 149 F CB 0.461 39.000 39.000 -0.770 0.000 1.099 149 F HN 0.592 nan 8.300 nan 0.000 0.548 150 T N 3.340 117.821 114.554 -0.123 0.000 2.762 150 T HA 0.348 4.698 4.350 -0.000 0.000 0.301 150 T C -1.068 173.540 174.700 -0.152 0.000 1.299 150 T CA -0.332 61.707 62.100 -0.102 0.000 1.005 150 T CB 1.022 69.930 68.868 0.067 0.000 1.377 150 T HN 0.506 nan 8.240 nan 0.000 0.504 151 D N 0.144 120.389 120.400 -0.259 0.000 2.800 151 D HA -0.114 4.526 4.640 -0.000 0.000 0.232 151 D C -0.402 175.786 176.300 -0.186 0.000 1.137 151 D CA 1.571 55.464 54.000 -0.179 0.000 0.718 151 D CB -2.003 38.803 40.800 0.010 0.000 1.084 151 D HN 0.494 nan 8.370 nan 0.000 0.432 152 F N -0.584 119.202 119.950 -0.273 0.000 2.483 152 F HA 0.554 5.081 4.527 -0.000 0.000 0.329 152 F C 0.749 176.468 175.800 -0.134 0.000 1.064 152 F CA -1.611 56.255 58.000 -0.223 0.000 0.986 152 F CB 0.771 39.569 39.000 -0.336 0.000 1.218 152 F HN -0.177 nan 8.300 nan 0.000 0.484 153 D N 0.110 120.584 120.400 0.123 0.000 2.357 153 D HA 0.035 4.675 4.640 -0.000 0.000 0.242 153 D C 0.353 176.722 176.300 0.115 0.000 1.153 153 D CA -0.410 53.620 54.000 0.050 0.000 0.918 153 D CB 1.441 42.270 40.800 0.048 0.000 1.181 153 D HN 0.581 nan 8.370 nan 0.000 0.435 154 S N 0.112 115.836 115.700 0.040 0.000 2.607 154 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 154 S C 1.167 175.819 174.600 0.086 0.000 0.969 154 S CA 0.116 58.353 58.200 0.061 0.000 0.927 154 S CB -0.075 63.126 63.200 0.003 0.000 0.772 154 S HN 0.411 nan 8.310 nan 0.000 0.533 155 Q N 0.990 120.841 119.800 0.086 0.000 2.403 155 Q HA 0.163 4.503 4.340 -0.000 0.000 0.203 155 Q C 0.120 176.179 176.000 0.098 0.000 0.932 155 Q CA 0.342 56.191 55.803 0.076 0.000 0.945 155 Q CB -0.163 28.606 28.738 0.052 0.000 1.045 155 Q HN 0.303 nan 8.270 nan 0.000 0.511 156 T N 2.176 116.823 114.554 0.156 0.000 2.837 156 T HA 0.377 4.727 4.350 -0.000 0.000 0.285 156 T C 0.001 174.783 174.700 0.137 0.000 0.984 156 T CA -0.571 61.609 62.100 0.133 0.000 1.049 156 T CB 0.735 69.683 68.868 0.132 0.000 0.947 156 T HN 0.007 nan 8.240 nan 0.000 0.472 157 N N 1.793 120.539 118.700 0.077 0.000 2.407 157 N HA 0.386 5.126 4.740 -0.000 0.000 0.277 157 N C -0.793 174.754 175.510 0.062 0.000 0.995 157 N CA -0.470 52.633 53.050 0.088 0.000 0.903 157 N CB 2.069 40.599 38.487 0.072 0.000 1.218 157 N HN 0.361 nan 8.380 nan 0.000 0.487 158 V N 1.147 121.124 119.914 0.105 0.000 2.732 158 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 158 V C 0.555 176.722 176.094 0.122 0.000 1.060 158 V CA 0.211 62.589 62.300 0.130 0.000 1.038 158 V CB 1.525 33.498 31.823 0.249 0.000 1.003 158 V HN 0.735 nan 8.190 nan 0.000 0.481 159 S N 3.074 118.843 115.700 0.115 0.000 2.753 159 S HA 0.585 5.055 4.470 -0.000 0.000 0.302 159 S C -0.697 173.937 174.600 0.057 0.000 1.104 159 S CA -0.636 57.606 58.200 0.070 0.000 0.968 159 S CB 1.448 64.672 63.200 0.041 0.000 1.278 159 S HN 0.835 nan 8.310 nan 0.000 0.549 160 Q N 0.596 120.409 119.800 0.021 0.000 2.215 160 Q HA 0.459 4.798 4.340 -0.000 0.000 0.256 160 Q C 1.284 177.258 176.000 -0.045 0.000 0.972 160 Q CA -0.318 55.484 55.803 -0.002 0.000 0.889 160 Q CB 1.240 29.979 28.738 0.000 0.000 1.281 160 Q HN 0.725 nan 8.270 nan 0.000 0.456 161 S N 1.182 116.838 115.700 -0.074 0.000 2.427 161 S HA -0.296 4.174 4.470 -0.000 0.000 0.261 161 S C 1.464 175.979 174.600 -0.141 0.000 1.091 161 S CA 2.454 60.571 58.200 -0.139 0.000 1.251 161 S CB -0.044 63.052 63.200 -0.173 0.000 1.160 161 S HN 0.573 nan 8.310 nan 0.000 0.436 162 K N 0.926 121.258 120.400 -0.112 0.000 2.202 162 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 162 K C -0.195 176.337 176.600 -0.114 0.000 1.051 162 K CA 0.630 56.862 56.287 -0.092 0.000 0.977 162 K CB -0.108 32.354 32.500 -0.064 0.000 0.792 162 K HN 0.496 nan 8.250 nan 0.000 0.469 163 D N 1.642 121.963 120.400 -0.131 0.000 2.434 163 D HA -0.087 4.553 4.640 -0.000 0.000 0.252 163 D C 0.180 176.341 176.300 -0.231 0.000 1.185 163 D CA 0.216 54.124 54.000 -0.153 0.000 0.886 163 D CB 1.470 42.185 40.800 -0.142 0.000 1.148 163 D HN 0.148 nan 8.370 nan 0.000 0.483 164 S N 1.255 116.827 115.700 -0.213 0.000 2.840 164 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 164 S C 0.397 174.738 174.600 -0.433 0.000 0.968 164 S CA -0.472 57.558 58.200 -0.284 0.000 1.026 164 S CB -0.019 63.099 63.200 -0.137 0.000 0.788 164 S HN 0.332 nan 8.310 nan 0.000 0.487 165 D N 1.078 121.214 120.400 -0.440 0.000 2.249 165 D HA 0.097 4.737 4.640 -0.000 0.000 0.205 165 D C 0.230 175.998 176.300 -0.885 0.000 0.962 165 D CA 0.480 54.168 54.000 -0.521 0.000 0.860 165 D CB 0.161 40.766 40.800 -0.325 0.000 0.955 165 D HN 0.343 nan 8.370 nan 0.000 0.505 166 V N 1.521 120.919 119.914 -0.861 0.000 2.417 166 V HA 0.209 4.329 4.120 -0.000 0.000 0.291 166 V C -0.903 174.617 176.094 -0.957 0.000 1.024 166 V CA -0.789 60.916 62.300 -0.991 0.000 0.861 166 V CB 1.048 32.453 31.823 -0.697 0.000 0.985 166 V HN -0.047 nan 8.190 nan 0.000 0.436 167 Y N 5.080 124.895 120.300 -0.809 0.000 2.361 167 Y HA 0.717 5.267 4.550 -0.000 0.000 0.332 167 Y C 0.227 175.820 175.900 -0.512 0.000 1.101 167 Y CA -1.158 56.482 58.100 -0.767 0.000 1.137 167 Y CB 1.246 38.883 38.460 -1.372 0.000 1.207 167 Y HN 0.384 nan 8.280 nan 0.000 0.463 168 I N 2.563 123.079 120.570 -0.091 0.000 2.529 168 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 168 I C -0.346 175.863 176.117 0.154 0.000 1.088 168 I CA -0.848 60.476 61.300 0.040 0.000 1.062 168 I CB 1.983 39.953 38.000 -0.048 0.000 1.218 168 I HN 0.682 nan 8.210 nan 0.000 0.442 169 T N 0.400 115.118 114.554 0.274 0.000 2.868 169 T HA 0.203 4.553 4.350 -0.000 0.000 0.292 169 T C -0.014 174.826 174.700 0.233 0.000 1.028 169 T CA -0.493 61.758 62.100 0.252 0.000 1.059 169 T CB 1.637 70.674 68.868 0.281 0.000 0.991 169 T HN 0.411 nan 8.240 nan 0.000 0.531 170 D N 0.765 121.275 120.400 0.183 0.000 2.360 170 D HA 0.151 4.791 4.640 -0.000 0.000 0.242 170 D C 0.482 176.904 176.300 0.204 0.000 1.184 170 D CA -0.491 53.617 54.000 0.178 0.000 0.930 170 D CB 0.747 41.623 40.800 0.127 0.000 1.161 170 D HN 0.737 nan 8.370 nan 0.000 0.447 171 K N -0.167 120.369 120.400 0.226 0.000 2.319 171 K HA 0.315 4.635 4.320 -0.000 0.000 0.265 171 K C -0.222 176.461 176.600 0.139 0.000 1.000 171 K CA -0.561 55.875 56.287 0.248 0.000 0.943 171 K CB 0.371 33.067 32.500 0.327 0.000 0.950 171 K HN 0.522 nan 8.250 nan 0.000 0.485 172 C N -1.136 118.218 119.300 0.090 0.000 3.285 172 C HA 0.600 5.060 4.460 -0.000 0.000 0.325 172 C C -0.874 174.104 174.990 -0.021 0.000 1.304 172 C CA -0.964 58.072 59.018 0.031 0.000 1.319 172 C CB 0.835 28.595 27.740 0.033 0.000 1.640 172 C HN 0.709 nan 8.230 nan 0.000 0.477 173 V N 2.363 122.257 119.914 -0.034 0.000 2.347 173 V HA 0.687 4.807 4.120 -0.000 0.000 0.280 173 V C 0.006 176.079 176.094 -0.034 0.000 1.021 173 V CA -0.412 61.851 62.300 -0.062 0.000 0.847 173 V CB 0.607 32.391 31.823 -0.065 0.000 0.990 173 V HN 1.069 nan 8.190 nan 0.000 0.444 174 L N 0.822 122.028 121.223 -0.029 0.000 2.325 174 L HA 0.877 5.217 4.340 -0.000 0.000 0.279 174 L C -0.362 176.520 176.870 0.019 0.000 1.054 174 L CA -0.227 54.614 54.840 0.001 0.000 0.804 174 L CB 1.217 43.284 42.059 0.013 0.000 1.200 174 L HN 0.483 nan 8.230 nan 0.000 0.436 175 D N 2.988 123.405 120.400 0.029 0.000 2.414 175 D HA 0.294 4.934 4.640 -0.000 0.000 0.232 175 D C 0.927 177.265 176.300 0.064 0.000 1.070 175 D CA -0.511 53.517 54.000 0.047 0.000 0.839 175 D CB 1.340 42.154 40.800 0.023 0.000 1.079 175 D HN 0.610 nan 8.370 nan 0.000 0.521 176 M N 2.687 122.359 119.600 0.120 0.000 2.146 176 M HA -0.216 4.264 4.480 -0.000 0.000 0.256 176 M C 1.550 177.862 176.300 0.021 0.000 1.075 176 M CA 1.682 57.023 55.300 0.069 0.000 1.082 176 M CB -0.357 32.279 32.600 0.061 0.000 1.355 176 M HN 0.538 nan 8.290 nan 0.000 0.402 177 R N -1.706 118.811 120.500 0.028 0.000 2.472 177 R HA 0.254 4.594 4.340 -0.000 0.000 0.279 177 R C 1.251 177.576 176.300 0.042 0.000 0.953 177 R CA 0.233 56.365 56.100 0.053 0.000 1.088 177 R CB -0.209 30.113 30.300 0.038 0.000 1.197 177 R HN 0.036 nan 8.270 nan 0.000 0.536 178 S N 0.887 116.597 115.700 0.016 0.000 2.428 178 S HA -0.005 4.465 4.470 -0.000 0.000 0.230 178 S C 1.254 175.860 174.600 0.009 0.000 1.014 178 S CA 0.749 58.952 58.200 0.005 0.000 0.957 178 S CB -0.053 63.139 63.200 -0.013 0.000 0.784 178 S HN 0.226 nan 8.310 nan 0.000 0.499 179 M N 1.817 121.425 119.600 0.013 0.000 2.247 179 M HA 0.168 4.648 4.480 -0.000 0.000 0.202 179 M C 1.949 178.310 176.300 0.102 0.000 0.974 179 M CA 0.372 55.691 55.300 0.032 0.000 1.767 179 M CB -1.315 31.263 32.600 -0.037 0.000 1.059 179 M HN 0.038 nan 8.290 nan 0.000 0.855 180 D N -0.319 120.203 120.400 0.204 0.000 2.106 180 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 180 D C -0.484 175.899 176.300 0.137 0.000 0.988 180 D CA 1.284 55.383 54.000 0.166 0.000 0.845 180 D CB 0.301 41.192 40.800 0.153 0.000 0.990 180 D HN 0.275 nan 8.370 nan 0.000 0.448 181 F N -0.579 119.352 119.950 -0.031 0.000 2.654 181 F HA 0.360 4.886 4.527 -0.000 0.000 0.314 181 F C -1.382 174.389 175.800 -0.047 0.000 1.116 181 F CA -0.848 57.128 58.000 -0.039 0.000 1.017 181 F CB 1.109 40.085 39.000 -0.040 0.000 1.285 181 F HN -0.254 nan 8.300 nan 0.000 0.448 182 K N 3.034 123.139 120.400 -0.492 0.000 2.443 182 K HA 0.801 5.121 4.320 -0.000 0.000 0.251 182 K C -1.474 174.898 176.600 -0.378 0.000 0.972 182 K CA -1.240 54.891 56.287 -0.260 0.000 0.833 182 K CB 2.311 34.686 32.500 -0.210 0.000 1.317 182 K HN 0.592 nan 8.250 nan 0.000 0.441 183 S N 0.944 116.540 115.700 -0.174 0.000 2.605 183 S HA 0.265 4.735 4.470 -0.000 0.000 0.279 183 S C -1.202 173.242 174.600 -0.261 0.000 1.166 183 S CA -1.042 57.038 58.200 -0.200 0.000 0.975 183 S CB 0.758 63.950 63.200 -0.013 0.000 1.111 183 S HN 0.532 nan 8.310 nan 0.000 0.465 184 N N 2.760 121.183 118.700 -0.462 0.000 2.483 184 N HA 0.379 5.119 4.740 -0.000 0.000 0.264 184 N C -0.174 174.899 175.510 -0.728 0.000 1.197 184 N CA 0.306 52.977 53.050 -0.632 0.000 0.927 184 N CB 1.398 39.288 38.487 -0.995 0.000 1.065 184 N HN 0.919 nan 8.380 nan 0.000 0.461 185 S N -0.065 115.449 115.700 -0.310 0.000 2.549 185 S HA 0.860 5.330 4.470 -0.000 0.000 0.280 185 S C -1.085 173.623 174.600 0.181 0.000 1.109 185 S CA -1.002 57.160 58.200 -0.064 0.000 0.905 185 S CB 2.279 65.475 63.200 -0.007 0.000 1.081 185 S HN 0.630 nan 8.310 nan 0.000 0.477 186 A N 1.588 124.609 122.820 0.335 0.000 2.455 186 A HA 0.762 5.082 4.320 -0.000 0.000 0.300 186 A C -1.062 176.804 177.584 0.470 0.000 1.040 186 A CA -0.740 51.551 52.037 0.422 0.000 0.697 186 A CB 1.488 20.822 19.000 0.557 0.000 1.265 186 A HN 1.011 nan 8.150 nan 0.000 0.407 187 V N 0.830 121.001 119.914 0.429 0.000 2.630 187 V HA 0.883 5.003 4.120 -0.000 0.000 0.305 187 V C 0.406 176.816 176.094 0.526 0.000 1.046 187 V CA 0.023 62.596 62.300 0.455 0.000 0.934 187 V CB 1.617 33.638 31.823 0.330 0.000 1.003 187 V HN 1.559 nan 8.190 nan 0.000 0.451 188 A N 3.682 126.836 122.820 0.556 0.000 2.520 188 A HA 0.946 5.266 4.320 -0.000 0.000 0.298 188 A C -1.463 176.483 177.584 0.604 0.000 1.051 188 A CA -0.585 51.712 52.037 0.433 0.000 0.690 188 A CB 1.560 20.588 19.000 0.048 0.000 1.281 188 A HN 1.411 nan 8.150 nan 0.000 0.402 189 W N 0.938 122.308 121.300 0.117 0.000 3.025 189 W HA 0.826 5.486 4.660 -0.000 0.000 0.343 189 W C -0.608 175.676 176.519 -0.391 0.000 1.246 189 W CA -0.187 57.198 57.345 0.066 0.000 1.178 189 W CB 0.788 30.341 29.460 0.155 0.000 1.463 189 W HN 1.246 nan 8.180 nan 0.000 0.578 190 S N 0.310 115.748 115.700 -0.436 0.000 2.724 190 S HA 0.428 4.898 4.470 -0.000 0.000 0.278 190 S C -2.152 172.415 174.600 -0.055 0.000 1.190 190 S CA -0.758 57.087 58.200 -0.591 0.000 0.860 190 S CB 1.278 63.786 63.200 -1.154 0.000 1.206 190 S HN 0.664 nan 8.310 nan 0.000 0.507 191 N N 1.127 119.785 118.700 -0.070 0.000 2.752 191 N HA 0.470 5.210 4.740 -0.000 0.000 0.260 191 N C -1.386 174.143 175.510 0.032 0.000 1.562 191 N CA -0.189 52.897 53.050 0.059 0.000 0.788 191 N CB 0.143 38.686 38.487 0.094 0.000 1.192 191 N HN 0.558 nan 8.380 nan 0.000 0.503 192 K N -0.737 119.706 120.400 0.071 0.000 2.305 192 K HA 0.455 4.774 4.320 -0.000 0.000 0.268 192 K C 0.221 176.883 176.600 0.104 0.000 1.034 192 K CA -0.778 55.548 56.287 0.065 0.000 0.879 192 K CB 0.620 33.141 32.500 0.034 0.000 1.506 192 K HN -0.127 nan 8.250 nan 0.000 0.425 193 S N 0.497 116.242 115.700 0.075 0.000 2.506 193 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 193 S C 1.279 175.920 174.600 0.068 0.000 1.066 193 S CA 1.139 59.379 58.200 0.066 0.000 0.940 193 S CB -0.155 63.068 63.200 0.038 0.000 0.818 193 S HN 0.805 nan 8.310 nan 0.000 0.518 194 D N 1.065 121.501 120.400 0.060 0.000 2.191 194 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 194 D C 0.404 176.763 176.300 0.098 0.000 1.007 194 D CA 1.012 55.046 54.000 0.056 0.000 0.865 194 D CB -0.277 40.548 40.800 0.041 0.000 0.929 194 D HN 0.264 nan 8.370 nan 0.000 0.447 195 F N 0.470 120.399 119.950 -0.036 0.000 2.506 195 F HA 0.448 4.975 4.527 -0.000 0.000 0.371 195 F C 0.157 175.954 175.800 -0.004 0.000 1.078 195 F CA -0.130 57.849 58.000 -0.035 0.000 1.195 195 F CB 0.302 39.278 39.000 -0.039 0.000 1.099 195 F HN 0.112 nan 8.300 nan 0.000 0.548 196 A N 4.645 127.131 122.820 -0.557 0.000 2.569 196 A HA 0.458 4.778 4.320 -0.000 0.000 0.290 196 A C 0.161 177.388 177.584 -0.595 0.000 1.136 196 A CA -0.514 51.220 52.037 -0.504 0.000 0.710 196 A CB 0.671 19.542 19.000 -0.214 0.000 1.303 196 A HN 0.827 nan 8.150 nan 0.000 0.413 197 c N 0.216 118.620 118.600 -0.328 0.000 2.481 197 c HA 0.218 4.788 4.570 -0.000 0.000 0.275 197 c C 2.853 176.966 174.090 0.040 0.000 1.419 197 c CA 1.075 57.333 56.329 -0.118 0.000 1.773 197 c CB -1.446 41.084 42.510 0.033 0.000 1.862 197 c HN 0.904 nan 8.230 nan 0.000 0.530 198 A N 2.376 125.156 122.820 -0.067 0.000 2.019 198 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 198 A C 1.415 178.902 177.584 -0.161 0.000 1.164 198 A CA 1.973 53.912 52.037 -0.164 0.000 0.644 198 A CB -0.470 18.409 19.000 -0.202 0.000 0.805 198 A HN 0.775 nan 8.150 nan 0.000 0.449 199 N N -1.694 116.935 118.700 -0.118 0.000 2.351 199 N HA 0.475 5.214 4.740 -0.000 0.000 0.254 199 N C 0.617 176.102 175.510 -0.041 0.000 1.241 199 N CA 0.534 53.534 53.050 -0.083 0.000 0.883 199 N CB 0.200 38.637 38.487 -0.083 0.000 1.202 199 N HN 0.158 nan 8.380 nan 0.000 0.512 200 A N -0.028 122.783 122.820 -0.015 0.000 1.930 200 A HA 0.217 4.537 4.320 -0.000 0.000 0.215 200 A C 0.440 177.803 177.584 -0.368 0.000 1.176 200 A CA 0.589 52.558 52.037 -0.113 0.000 0.632 200 A CB -0.409 18.503 19.000 -0.147 0.000 0.819 200 A HN 0.305 nan 8.150 nan 0.000 0.445 201 F N -0.233 119.699 119.950 -0.030 0.000 2.881 201 F HA 0.259 4.786 4.527 -0.000 0.000 0.343 201 F C 0.898 176.631 175.800 -0.112 0.000 1.233 201 F CA -0.588 57.352 58.000 -0.100 0.000 1.262 201 F CB 0.241 39.090 39.000 -0.251 0.000 0.980 201 F HN 0.039 nan 8.300 nan 0.000 0.506 202 N N 0.682 119.399 118.700 0.027 0.000 2.457 202 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 202 N C 1.177 176.675 175.510 -0.020 0.000 1.050 202 N CA 0.582 53.624 53.050 -0.012 0.000 0.906 202 N CB -0.192 38.271 38.487 -0.040 0.000 0.968 202 N HN 0.309 nan 8.380 nan 0.000 0.445 203 N N -0.589 118.100 118.700 -0.019 0.000 2.321 203 N HA 0.073 4.813 4.740 -0.000 0.000 0.242 203 N C -0.980 174.528 175.510 -0.004 0.000 1.141 203 N CA -0.177 52.861 53.050 -0.019 0.000 0.864 203 N CB 0.108 38.578 38.487 -0.029 0.000 1.100 203 N HN -0.244 nan 8.380 nan 0.000 0.510 204 S N 0.742 116.448 115.700 0.009 0.000 2.473 204 S HA 0.466 4.936 4.470 -0.000 0.000 0.307 204 S C 0.265 174.848 174.600 -0.029 0.000 1.094 204 S CA -0.758 57.447 58.200 0.009 0.000 1.070 204 S CB 1.609 64.843 63.200 0.056 0.000 1.019 204 S HN 0.179 nan 8.310 nan 0.000 0.480 205 I N 3.560 124.114 120.570 -0.026 0.000 2.389 205 I HA 0.176 4.346 4.170 -0.000 0.000 0.295 205 I C 0.039 176.124 176.117 -0.053 0.000 1.117 205 I CA 0.150 61.432 61.300 -0.029 0.000 1.317 205 I CB -0.098 37.896 38.000 -0.009 0.000 1.431 205 I HN 0.542 nan 8.210 nan 0.000 0.521 206 I N 8.950 129.475 120.570 -0.074 0.000 2.499 206 I HA 0.360 4.530 4.170 -0.000 0.000 0.296 206 I C -1.733 174.381 176.117 -0.006 0.000 0.992 206 I CA -2.108 59.130 61.300 -0.103 0.000 1.297 206 I CB 1.623 39.526 38.000 -0.161 0.000 1.410 206 I HN 0.331 nan 8.210 nan 0.000 0.507 207 P HA -0.008 nan 4.420 nan 0.000 0.261 207 P C -0.961 176.382 177.300 0.072 0.000 1.183 207 P CA 0.249 63.389 63.100 0.066 0.000 0.761 207 P CB 0.242 32.002 31.700 0.101 0.000 0.785 208 E N 2.512 122.746 120.200 0.057 0.000 2.773 208 E HA -0.003 4.346 4.350 -0.000 0.000 0.302 208 E C 0.029 176.672 176.600 0.071 0.000 1.574 208 E CA 0.125 56.560 56.400 0.057 0.000 1.775 208 E CB -0.343 29.377 29.700 0.034 0.000 1.413 208 E HN 0.493 nan 8.360 nan 0.000 0.471 209 D N -1.185 119.273 120.400 0.097 0.000 2.936 209 D HA -0.029 4.611 4.640 -0.000 0.000 0.297 209 D C -0.154 176.226 176.300 0.133 0.000 1.677 209 D CA -0.320 53.742 54.000 0.104 0.000 0.821 209 D CB -0.487 40.360 40.800 0.077 0.000 1.358 209 D HN -0.169 nan 8.370 nan 0.000 0.448 210 T N 0.912 115.565 114.554 0.165 0.000 2.904 210 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 210 T C -0.304 174.463 174.700 0.111 0.000 1.018 210 T CA -0.247 61.917 62.100 0.107 0.000 1.075 210 T CB 0.865 69.755 68.868 0.038 0.000 0.986 210 T HN 0.105 nan 8.240 nan 0.000 0.523 211 F N 2.494 122.322 119.950 -0.202 0.000 2.427 211 F HA 0.509 5.036 4.527 -0.000 0.000 0.352 211 F C -1.045 174.489 175.800 -0.444 0.000 1.100 211 F CA -1.507 56.377 58.000 -0.193 0.000 1.191 211 F CB 0.051 38.947 39.000 -0.174 0.000 1.128 211 F HN 0.391 nan 8.300 nan 0.000 0.533 212 F N 6.928 126.449 119.950 -0.716 0.000 2.949 212 F HA 0.365 4.892 4.527 -0.000 0.000 0.376 212 F C -2.214 173.184 175.800 -0.671 0.000 1.205 212 F CA -1.423 56.234 58.000 -0.572 0.000 1.155 212 F CB 0.648 39.481 39.000 -0.279 0.000 1.495 212 F HN 0.344 nan 8.300 nan 0.000 0.551 213 P HA 0.507 nan 4.420 nan 0.000 0.287 213 P C -1.083 176.161 177.300 -0.093 0.000 1.279 213 P CA -0.791 62.112 63.100 -0.328 0.000 0.867 213 P CB 1.994 33.533 31.700 -0.269 0.000 1.127 214 S N 0.170 115.849 115.700 -0.034 0.000 2.532 214 S HA 0.416 4.886 4.470 -0.000 0.000 0.256 214 S C -1.853 172.763 174.600 0.026 0.000 1.298 214 S CA -0.862 57.339 58.200 0.001 0.000 1.166 214 S CB 0.589 63.784 63.200 -0.008 0.000 1.022 214 S HN 0.248 nan 8.310 nan 0.000 0.480 215 P HA 0.028 nan 4.420 nan 0.000 0.236 215 P C 0.364 177.689 177.300 0.043 0.000 1.177 215 P CA 0.338 63.471 63.100 0.056 0.000 0.773 215 P CB -0.219 31.527 31.700 0.077 0.000 0.878 216 E N 0.000 120.221 120.200 0.036 0.000 2.725 216 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 216 E CA 0.000 56.417 56.400 0.029 0.000 0.976 216 E CB 0.000 29.711 29.700 0.019 0.000 0.812 216 E HN 0.000 nan 8.360 nan 0.000 0.440