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 2uwe_1_F DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRS KVAVTGGKVT LScHQTNNHD YMYWYRQDTG HGLRLIHYSY DATA SEQUENCE VADSTEKGDI PDXGYKASRP SQENFSLILE LASLSQTAVY FcASSDWVSY DATA SEQUENCE XXXXEQYFGP GTRLTLEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY ALSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.515 176.600 -0.142 0.000 1.382 1 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 1 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 2 A N 1.918 124.591 122.820 -0.245 0.000 2.491 2 A HA 0.615 4.921 4.320 -0.023 0.000 0.261 2 A C 0.117 177.559 177.584 -0.236 0.000 1.101 2 A CA 0.809 52.607 52.037 -0.399 0.000 0.772 2 A CB 0.140 18.605 19.000 -0.893 0.000 1.043 2 A HN 0.245 nan 8.150 nan 0.000 0.501 3 A N 2.706 125.425 122.820 -0.168 0.000 2.449 3 A HA 0.687 4.993 4.320 -0.023 0.000 0.302 3 A C -0.859 176.701 177.584 -0.040 0.000 1.048 3 A CA -0.457 51.547 52.037 -0.055 0.000 0.708 3 A CB 1.578 20.558 19.000 -0.032 0.000 1.274 3 A HN 1.111 nan 8.150 nan 0.000 0.410 4 V N 1.846 121.779 119.914 0.030 0.000 2.540 4 V HA 0.728 4.834 4.120 -0.023 0.000 0.302 4 V C 0.170 176.306 176.094 0.070 0.000 1.035 4 V CA -0.239 62.083 62.300 0.037 0.000 0.873 4 V CB 1.946 33.808 31.823 0.066 0.000 0.992 4 V HN 1.121 nan 8.190 nan 0.000 0.428 5 T N 1.991 116.591 114.554 0.077 0.000 2.885 5 T HA 0.772 5.108 4.350 -0.023 0.000 0.285 5 T C -0.761 174.006 174.700 0.113 0.000 1.019 5 T CA -0.811 61.352 62.100 0.103 0.000 1.010 5 T CB 2.058 70.999 68.868 0.122 0.000 1.022 5 T HN 0.602 nan 8.240 nan 0.000 0.466 6 Q N 0.738 120.604 119.800 0.109 0.000 2.387 6 Q HA 0.724 5.050 4.340 -0.023 0.000 0.273 6 Q C -1.141 174.925 176.000 0.111 0.000 1.089 6 Q CA -1.058 54.824 55.803 0.132 0.000 0.824 6 Q CB 2.483 31.309 28.738 0.147 0.000 1.367 6 Q HN 0.750 nan 8.270 nan 0.000 0.443 7 S N 1.404 117.179 115.700 0.126 0.000 2.566 7 S HA 0.582 5.038 4.470 -0.023 0.000 0.273 7 S C -2.735 171.906 174.600 0.068 0.000 1.157 7 S CA -1.171 57.075 58.200 0.075 0.000 0.938 7 S CB 1.431 64.665 63.200 0.056 0.000 1.087 7 S HN 0.361 nan 8.310 nan 0.000 0.474 8 P HA 0.462 nan 4.420 nan 0.000 0.278 8 P C 0.188 177.483 177.300 -0.008 0.000 1.266 8 P CA -0.565 62.539 63.100 0.006 0.000 0.807 8 P CB 0.668 32.363 31.700 -0.009 0.000 1.094 9 R N -0.720 119.751 120.500 -0.049 0.000 2.200 9 R HA 0.135 4.461 4.340 -0.023 0.000 0.208 9 R C 0.929 177.128 176.300 -0.169 0.000 1.033 9 R CA 0.701 56.741 56.100 -0.099 0.000 1.000 9 R CB -0.533 29.692 30.300 -0.125 0.000 0.906 9 R HN 0.537 nan 8.270 nan 0.000 0.462 10 S N 0.319 115.930 115.700 -0.149 0.000 2.546 10 S HA 0.540 4.996 4.470 -0.023 0.000 0.272 10 S C -1.653 172.950 174.600 0.004 0.000 1.140 10 S CA -0.784 57.343 58.200 -0.122 0.000 0.920 10 S CB 1.721 64.791 63.200 -0.215 0.000 1.083 10 S HN 0.020 nan 8.310 nan 0.000 0.476 11 K N 2.993 123.446 120.400 0.089 0.000 2.535 11 K HA 0.655 4.961 4.320 -0.023 0.000 0.251 11 K C -2.026 174.619 176.600 0.075 0.000 0.942 11 K CA -0.531 55.792 56.287 0.060 0.000 0.798 11 K CB 1.861 34.372 32.500 0.018 0.000 1.267 11 K HN 0.460 nan 8.250 nan 0.000 0.434 12 V N 3.434 123.343 119.914 -0.009 0.000 2.384 12 V HA 0.852 4.958 4.120 -0.023 0.000 0.287 12 V C -0.371 175.722 176.094 -0.002 0.000 1.020 12 V CA -0.506 61.763 62.300 -0.051 0.000 0.850 12 V CB 1.024 32.773 31.823 -0.124 0.000 0.987 12 V HN 0.909 nan 8.190 nan 0.000 0.436 13 A N 4.758 127.588 122.820 0.016 0.000 2.384 13 A HA 0.949 5.255 4.320 -0.023 0.000 0.312 13 A C -0.650 176.959 177.584 0.041 0.000 1.113 13 A CA -0.633 51.417 52.037 0.023 0.000 0.779 13 A CB 1.854 20.860 19.000 0.010 0.000 1.307 13 A HN 0.645 nan 8.150 nan 0.000 0.436 14 V N 0.439 120.376 119.914 0.037 0.000 2.837 14 V HA 0.536 4.642 4.120 -0.023 0.000 0.310 14 V C 0.821 176.933 176.094 0.030 0.000 1.059 14 V CA -0.279 62.047 62.300 0.043 0.000 1.004 14 V CB 1.330 33.177 31.823 0.040 0.000 1.045 14 V HN 1.037 nan 8.190 nan 0.000 0.465 15 T N 0.017 114.592 114.554 0.035 0.000 2.853 15 T HA 0.474 4.810 4.350 -0.023 0.000 0.298 15 T C 1.164 175.868 174.700 0.008 0.000 0.978 15 T CA 0.394 62.507 62.100 0.022 0.000 1.152 15 T CB 0.654 69.540 68.868 0.031 0.000 0.914 15 T HN 2.021 nan 8.240 nan 0.000 0.539 16 G N 2.036 110.833 108.800 -0.006 0.000 2.175 16 G HA2 -0.066 3.880 3.960 -0.023 0.000 0.244 16 G HA3 -0.066 3.880 3.960 -0.023 0.000 0.244 16 G C 0.407 175.296 174.900 -0.017 0.000 0.982 16 G CA -0.153 44.939 45.100 -0.013 0.000 0.641 16 G HN 1.270 nan 8.290 nan 0.000 0.527 17 G N -0.482 108.309 108.800 -0.015 0.000 2.502 17 G HA2 0.564 4.510 3.960 -0.023 0.000 0.305 17 G HA3 0.564 4.510 3.960 -0.023 0.000 0.305 17 G C -0.262 174.617 174.900 -0.035 0.000 1.190 17 G CA -0.060 45.029 45.100 -0.018 0.000 0.933 17 G HN 0.432 nan 8.290 nan 0.000 0.503 18 K N -0.148 120.231 120.400 -0.036 0.000 2.213 18 K HA 0.522 4.828 4.320 -0.023 0.000 0.270 18 K C -1.039 175.525 176.600 -0.061 0.000 1.002 18 K CA -0.459 55.796 56.287 -0.053 0.000 0.868 18 K CB 1.324 33.797 32.500 -0.046 0.000 1.093 18 K HN 0.173 nan 8.250 nan 0.000 0.454 19 V N 3.334 123.196 119.914 -0.088 0.000 2.487 19 V HA 0.330 4.437 4.120 -0.023 0.000 0.298 19 V C -0.571 175.438 176.094 -0.141 0.000 1.028 19 V CA -0.792 61.444 62.300 -0.106 0.000 0.860 19 V CB 1.892 33.642 31.823 -0.122 0.000 0.991 19 V HN 0.813 nan 8.190 nan 0.000 0.427 20 T N 6.427 120.905 114.554 -0.126 0.000 2.791 20 T HA 0.599 4.935 4.350 -0.023 0.000 0.288 20 T C -0.416 174.194 174.700 -0.149 0.000 0.999 20 T CA -0.291 61.722 62.100 -0.144 0.000 0.952 20 T CB 0.682 69.496 68.868 -0.091 0.000 0.938 20 T HN 0.366 nan 8.240 nan 0.000 0.444 21 L N 2.756 123.829 121.223 -0.249 0.000 2.282 21 L HA 0.566 4.892 4.340 -0.023 0.000 0.288 21 L C 0.377 177.238 176.870 -0.015 0.000 1.033 21 L CA -0.651 54.069 54.840 -0.201 0.000 0.807 21 L CB 1.386 43.159 42.059 -0.477 0.000 1.209 21 L HN 0.540 nan 8.230 nan 0.000 0.423 22 S N 1.487 117.283 115.700 0.159 0.000 2.549 22 S HA 0.549 5.006 4.470 -0.023 0.000 0.297 22 S C -0.844 173.968 174.600 0.352 0.000 1.115 22 S CA -0.560 57.783 58.200 0.239 0.000 1.059 22 S CB 1.991 65.268 63.200 0.128 0.000 1.046 22 S HN 0.712 nan 8.310 nan 0.000 0.506 23 c N 3.650 122.448 118.600 0.330 0.000 2.609 23 c HA 0.630 5.187 4.570 -0.023 0.000 0.313 23 c C -1.122 173.100 174.090 0.220 0.000 1.175 23 c CA -0.446 56.005 56.329 0.203 0.000 1.434 23 c CB 0.748 43.260 42.510 0.003 0.000 2.005 23 c HN 1.039 nan 8.230 nan 0.000 0.471 24 H N 4.938 124.044 119.070 0.059 0.000 2.679 24 H HA 0.533 5.073 4.556 -0.027 0.000 0.360 24 H C -1.614 173.724 175.328 0.016 0.000 1.105 24 H CA -0.100 55.973 56.048 0.042 0.000 1.196 24 H CB 2.107 31.892 29.762 0.037 0.000 1.636 24 H HN 0.821 nan 8.280 nan 0.000 0.531 25 Q N 3.509 122.966 119.800 -0.572 0.000 2.281 25 Q HA 0.144 4.470 4.340 -0.023 0.000 0.263 25 Q C -1.363 174.353 176.000 -0.473 0.000 0.989 25 Q CA -0.588 54.981 55.803 -0.390 0.000 0.852 25 Q CB 1.678 30.308 28.738 -0.180 0.000 1.337 25 Q HN 0.850 nan 8.270 nan 0.000 0.418 26 T N 0.551 114.886 114.554 -0.365 0.000 3.355 26 T HA 0.318 4.654 4.350 -0.023 0.000 0.276 26 T C 0.106 174.657 174.700 -0.248 0.000 1.003 26 T CA -0.504 61.438 62.100 -0.263 0.000 0.943 26 T CB -0.199 68.570 68.868 -0.165 0.000 1.158 26 T HN 0.441 nan 8.240 nan 0.000 0.513 27 N N 2.576 121.060 118.700 -0.361 0.000 2.398 27 N HA 0.051 4.777 4.740 -0.023 0.000 0.188 27 N C 0.667 175.920 175.510 -0.429 0.000 1.122 27 N CA 0.025 52.752 53.050 -0.538 0.000 0.866 27 N CB -0.250 37.570 38.487 -1.111 0.000 0.970 27 N HN 0.657 nan 8.380 nan 0.000 0.462 28 N N 0.955 119.513 118.700 -0.235 0.000 2.756 28 N HA -0.210 4.516 4.740 -0.023 0.000 0.248 28 N C -1.370 174.182 175.510 0.071 0.000 1.062 28 N CA 0.413 53.419 53.050 -0.074 0.000 0.696 28 N CB -1.413 37.055 38.487 -0.032 0.000 0.946 28 N HN 0.524 nan 8.380 nan 0.000 0.548 29 H N -0.222 118.832 119.070 -0.026 0.000 2.476 29 H HA 0.141 4.680 4.556 -0.027 0.000 0.328 29 H C 0.290 175.601 175.328 -0.028 0.000 1.073 29 H CA -1.090 54.970 56.048 0.020 0.000 1.229 29 H CB 1.336 31.117 29.762 0.031 0.000 1.432 29 H HN 0.134 nan 8.280 nan 0.000 0.477 30 D N 2.132 122.589 120.400 0.096 0.000 2.234 30 D HA -0.072 4.555 4.640 -0.023 0.000 0.205 30 D C -0.264 175.850 176.300 -0.311 0.000 0.962 30 D CA 1.107 55.013 54.000 -0.156 0.000 0.855 30 D CB 0.308 40.946 40.800 -0.270 0.000 0.951 30 D HN 0.437 nan 8.370 nan 0.000 0.500 31 Y N 0.163 120.406 120.300 -0.095 0.000 2.326 31 Y HA 0.459 5.004 4.550 -0.008 0.000 0.337 31 Y C 0.584 176.192 175.900 -0.486 0.000 1.023 31 Y CA -0.319 57.616 58.100 -0.276 0.000 1.143 31 Y CB 0.950 39.311 38.460 -0.165 0.000 1.183 31 Y HN -0.353 nan 8.280 nan 0.000 0.485 32 M N 3.614 122.816 119.600 -0.664 0.000 2.550 32 M HA 0.549 5.015 4.480 -0.023 0.000 0.292 32 M C -1.750 174.120 176.300 -0.717 0.000 1.221 32 M CA -0.834 54.089 55.300 -0.628 0.000 0.873 32 M CB 2.796 35.095 32.600 -0.502 0.000 1.727 32 M HN 0.549 nan 8.290 nan 0.000 0.459 33 Y N -0.860 119.488 120.300 0.080 0.000 2.534 33 Y HA 0.494 5.034 4.550 -0.015 0.000 0.345 33 Y C -1.568 174.323 175.900 -0.014 0.000 1.031 33 Y CA -0.938 57.233 58.100 0.119 0.000 1.022 33 Y CB 1.335 39.746 38.460 -0.083 0.000 1.292 33 Y HN 0.633 nan 8.280 nan 0.000 0.459 34 W N 2.300 123.727 121.300 0.212 0.000 2.475 34 W HA 0.656 5.301 4.660 -0.026 0.000 0.317 34 W C -1.367 175.095 176.519 -0.094 0.000 1.046 34 W CA -0.612 56.788 57.345 0.092 0.000 1.215 34 W CB 1.213 30.673 29.460 -0.000 0.000 1.335 34 W HN 0.398 nan 8.180 nan 0.000 0.471 35 Y N 2.180 122.797 120.300 0.530 0.000 2.485 35 Y HA 0.559 5.095 4.550 -0.023 0.000 0.345 35 Y C 0.269 176.388 175.900 0.366 0.000 0.998 35 Y CA -1.508 56.828 58.100 0.393 0.000 1.059 35 Y CB 1.837 40.539 38.460 0.403 0.000 1.234 35 Y HN 0.330 nan 8.280 nan 0.000 0.461 36 R N 1.424 122.116 120.500 0.319 0.000 2.664 36 R HA 0.608 4.934 4.340 -0.023 0.000 0.286 36 R C -1.375 174.977 176.300 0.086 0.000 0.967 36 R CA -1.049 55.051 56.100 -0.000 0.000 0.933 36 R CB 2.079 32.189 30.300 -0.316 0.000 1.146 36 R HN 0.711 nan 8.270 nan 0.000 0.468 37 Q N 1.689 121.501 119.800 0.020 0.000 2.333 37 Q HA 0.240 4.566 4.340 -0.023 0.000 0.267 37 Q C -1.404 174.594 176.000 -0.003 0.000 1.012 37 Q CA -0.733 55.121 55.803 0.085 0.000 0.824 37 Q CB 2.067 30.952 28.738 0.245 0.000 1.290 37 Q HN 0.662 nan 8.270 nan 0.000 0.449 38 D N 3.151 123.570 120.400 0.032 0.000 2.425 38 D HA 0.161 4.787 4.640 -0.023 0.000 0.240 38 D C -0.603 175.729 176.300 0.054 0.000 1.080 38 D CA -0.085 53.933 54.000 0.030 0.000 0.836 38 D CB 1.777 42.604 40.800 0.045 0.000 1.125 38 D HN 0.770 nan 8.370 nan 0.000 0.525 39 T N 1.440 116.012 114.554 0.032 0.000 3.795 39 T HA -0.175 4.161 4.350 -0.023 0.000 0.370 39 T C 1.092 175.777 174.700 -0.024 0.000 0.761 39 T CA 0.840 62.958 62.100 0.029 0.000 1.923 39 T CB -1.363 67.546 68.868 0.068 0.000 1.795 39 T HN 0.956 nan 8.240 nan 0.000 0.762 40 G N 0.197 108.950 108.800 -0.078 0.000 2.168 40 G HA2 -0.290 3.656 3.960 -0.023 0.000 0.257 40 G HA3 -0.290 3.656 3.960 -0.023 0.000 0.257 40 G C -0.149 174.495 174.900 -0.427 0.000 0.997 40 G CA 0.600 45.569 45.100 -0.218 0.000 0.708 40 G HN 0.947 nan 8.290 nan 0.000 0.520 41 H N -0.711 118.358 119.070 -0.003 0.000 2.961 41 H HA 0.583 5.125 4.556 -0.023 0.000 0.371 41 H C 0.620 175.944 175.328 -0.007 0.000 1.190 41 H CA 0.253 56.292 56.048 -0.015 0.000 1.138 41 H CB 1.550 31.305 29.762 -0.011 0.000 1.816 41 H HN 1.486 nan 8.280 nan 0.000 0.551 42 G N 0.706 109.585 108.800 0.132 0.000 2.731 42 G HA2 -0.086 3.860 3.960 -0.023 0.000 0.686 42 G HA3 -0.086 3.860 3.960 -0.023 0.000 0.686 42 G C -1.520 173.410 174.900 0.049 0.000 1.395 42 G CA -0.588 44.554 45.100 0.070 0.000 0.870 42 G HN 0.466 nan 8.290 nan 0.000 0.591 43 L N 1.541 122.793 121.223 0.048 0.000 2.534 43 L HA 0.534 4.860 4.340 -0.023 0.000 0.259 43 L C 0.329 177.334 176.870 0.225 0.000 1.108 43 L CA -0.502 54.386 54.840 0.080 0.000 0.905 43 L CB 1.050 43.030 42.059 -0.131 0.000 1.138 43 L HN 0.689 nan 8.230 nan 0.000 0.475 44 R N 2.467 123.131 120.500 0.273 0.000 2.312 44 R HA 0.538 4.864 4.340 -0.023 0.000 0.311 44 R C -0.758 175.718 176.300 0.294 0.000 1.004 44 R CA -1.072 55.179 56.100 0.253 0.000 0.902 44 R CB 1.834 32.219 30.300 0.141 0.000 1.073 44 R HN 0.346 nan 8.270 nan 0.000 0.457 45 L N 4.129 125.477 121.223 0.208 0.000 2.360 45 L HA 0.130 4.457 4.340 -0.023 0.000 0.276 45 L C 0.363 177.220 176.870 -0.021 0.000 1.121 45 L CA 0.638 55.454 54.840 -0.041 0.000 0.845 45 L CB 0.590 42.620 42.059 -0.047 0.000 1.143 45 L HN 0.672 nan 8.230 nan 0.000 0.452 46 I N 3.905 124.435 120.570 -0.068 0.000 2.522 46 I HA 0.116 4.272 4.170 -0.023 0.000 0.240 46 I C 0.398 176.340 176.117 -0.290 0.000 1.078 46 I CA 0.410 61.581 61.300 -0.215 0.000 1.422 46 I CB -0.127 37.644 38.000 -0.382 0.000 1.188 46 I HN 0.517 nan 8.210 nan 0.000 0.442 47 H N -1.280 117.897 119.070 0.178 0.000 2.895 47 H HA 0.470 5.013 4.556 -0.022 0.000 0.373 47 H C -1.516 174.112 175.328 0.500 0.000 1.174 47 H CA -0.720 55.495 56.048 0.278 0.000 1.144 47 H CB 2.076 31.964 29.762 0.211 0.000 1.793 47 H HN 0.033 nan 8.280 nan 0.000 0.551 48 Y N -1.094 119.477 120.300 0.451 0.000 2.669 48 Y HA 0.684 5.219 4.550 -0.025 0.000 0.335 48 Y C -0.826 175.095 175.900 0.034 0.000 1.116 48 Y CA -1.109 57.146 58.100 0.259 0.000 1.081 48 Y CB 1.696 40.283 38.460 0.211 0.000 1.297 48 Y HN 0.470 nan 8.280 nan 0.000 0.484 49 S N 0.304 115.867 115.700 -0.228 0.000 2.566 49 S HA 0.361 4.817 4.470 -0.023 0.000 0.273 49 S C -1.070 173.327 174.600 -0.337 0.000 1.157 49 S CA -0.527 57.396 58.200 -0.462 0.000 0.938 49 S CB 0.349 63.016 63.200 -0.890 0.000 1.087 49 S HN 0.941 nan 8.310 nan 0.000 0.474 50 Y N 3.207 123.336 120.300 -0.285 0.000 2.442 50 Y HA 0.759 5.298 4.550 -0.019 0.000 0.250 50 Y C 0.156 175.770 175.900 -0.476 0.000 1.113 50 Y CA -0.376 57.434 58.100 -0.484 0.000 1.273 50 Y CB 0.189 38.462 38.460 -0.312 0.000 1.138 50 Y HN 0.410 nan 8.280 nan 0.000 0.522 51 V N 0.760 120.254 119.914 -0.700 0.000 3.120 51 V HA 0.801 4.907 4.120 -0.023 0.000 0.303 51 V C -0.715 175.141 176.094 -0.396 0.000 1.238 51 V CA -1.121 60.901 62.300 -0.465 0.000 1.008 51 V CB 1.698 33.295 31.823 -0.377 0.000 1.064 51 V HN 0.427 nan 8.190 nan 0.000 0.434 52 A N 3.001 125.670 122.820 -0.252 0.000 2.498 52 A HA 0.461 4.767 4.320 -0.023 0.000 0.239 52 A C 0.675 178.159 177.584 -0.167 0.000 1.068 52 A CA 1.073 53.001 52.037 -0.181 0.000 0.766 52 A CB -0.263 18.668 19.000 -0.114 0.000 1.003 52 A HN 1.329 nan 8.150 nan 0.000 0.497 53 D N -0.871 119.452 120.400 -0.129 0.000 3.090 53 D HA -0.129 4.497 4.640 -0.023 0.000 0.215 53 D C -0.018 176.202 176.300 -0.134 0.000 1.140 53 D CA 1.812 55.751 54.000 -0.102 0.000 0.937 53 D CB -1.378 39.376 40.800 -0.077 0.000 1.108 53 D HN 0.665 nan 8.370 nan 0.000 0.420 54 S N -0.970 114.606 115.700 -0.207 0.000 2.548 54 S HA 0.645 5.102 4.470 -0.023 0.000 0.276 54 S C -0.814 173.622 174.600 -0.274 0.000 1.129 54 S CA -0.205 57.848 58.200 -0.244 0.000 0.931 54 S CB 2.075 65.070 63.200 -0.341 0.000 1.068 54 S HN 0.039 nan 8.310 nan 0.000 0.480 55 T N 3.506 117.949 114.554 -0.184 0.000 2.900 55 T HA 0.596 4.932 4.350 -0.023 0.000 0.295 55 T C -1.536 173.071 174.700 -0.154 0.000 1.044 55 T CA -0.881 61.133 62.100 -0.143 0.000 0.995 55 T CB 1.638 70.496 68.868 -0.017 0.000 1.072 55 T HN 0.520 nan 8.240 nan 0.000 0.473 56 E N 1.554 121.603 120.200 -0.253 0.000 2.227 56 E HA 0.381 4.717 4.350 -0.023 0.000 0.268 56 E C -0.523 176.017 176.600 -0.100 0.000 0.907 56 E CA -0.857 55.350 56.400 -0.321 0.000 0.786 56 E CB 2.157 31.382 29.700 -0.792 0.000 1.191 56 E HN 0.436 nan 8.360 nan 0.000 0.411 57 K N 0.674 121.130 120.400 0.094 0.000 2.326 57 K HA 0.321 4.627 4.320 -0.023 0.000 0.275 57 K C 0.642 177.372 176.600 0.217 0.000 1.018 57 K CA -0.060 56.361 56.287 0.223 0.000 0.962 57 K CB 0.819 33.420 32.500 0.169 0.000 0.953 57 K HN 0.584 nan 8.250 nan 0.000 0.475 58 G N 1.005 109.884 108.800 0.131 0.000 2.773 58 G HA2 -0.022 3.924 3.960 -0.023 0.000 0.186 58 G HA3 -0.022 3.924 3.960 -0.023 0.000 0.186 58 G C 0.207 175.176 174.900 0.115 0.000 1.411 58 G CA -0.230 44.996 45.100 0.210 0.000 1.054 58 G HN 0.575 nan 8.290 nan 0.000 0.579 59 D N -0.287 120.164 120.400 0.084 0.000 2.194 59 D HA -0.025 4.601 4.640 -0.023 0.000 0.204 59 D C 1.208 177.541 176.300 0.053 0.000 0.964 59 D CA 1.006 55.050 54.000 0.073 0.000 0.846 59 D CB 0.214 41.060 40.800 0.078 0.000 0.962 59 D HN 0.361 nan 8.370 nan 0.000 0.490 60 I N -2.447 118.139 120.570 0.025 0.000 2.862 60 I HA 0.297 4.453 4.170 -0.023 0.000 0.285 60 I C -2.512 173.618 176.117 0.022 0.000 1.339 60 I CA -1.673 59.654 61.300 0.046 0.000 1.002 60 I CB 2.049 40.098 38.000 0.082 0.000 1.618 60 I HN -0.346 nan 8.210 nan 0.000 0.593 61 P HA 0.137 nan 4.420 nan 0.000 0.245 61 P C 0.104 177.518 177.300 0.188 0.000 1.203 61 P CA 0.497 63.546 63.100 -0.086 0.000 0.792 61 P CB 0.182 31.819 31.700 -0.106 0.000 0.997 65 Y N 1.026 121.359 120.300 0.055 0.000 2.429 65 Y HA 0.746 5.282 4.550 -0.023 0.000 0.342 65 Y C 0.368 176.358 175.900 0.151 0.000 1.004 65 Y CA -0.816 57.321 58.100 0.062 0.000 1.075 65 Y CB 1.955 40.463 38.460 0.081 0.000 1.214 65 Y HN -0.168 nan 8.280 nan 0.000 0.455 66 K N 1.362 121.833 120.400 0.119 0.000 2.350 66 K HA 0.944 5.250 4.320 -0.023 0.000 0.241 66 K C -1.251 175.189 176.600 -0.266 0.000 0.994 66 K CA -1.146 55.081 56.287 -0.100 0.000 0.839 66 K CB 2.302 34.747 32.500 -0.092 0.000 1.244 66 K HN 0.717 nan 8.250 nan 0.000 0.443 67 A N 0.457 123.023 122.820 -0.423 0.000 2.475 67 A HA 0.665 4.971 4.320 -0.023 0.000 0.301 67 A C -1.369 176.139 177.584 -0.126 0.000 1.059 67 A CA -0.596 51.240 52.037 -0.335 0.000 0.710 67 A CB 1.987 20.767 19.000 -0.368 0.000 1.288 67 A HN 0.411 nan 8.150 nan 0.000 0.408 68 S N -0.321 115.362 115.700 -0.027 0.000 2.557 68 S HA 0.660 5.116 4.470 -0.023 0.000 0.291 68 S C -0.754 174.011 174.600 0.275 0.000 1.116 68 S CA -0.517 57.731 58.200 0.080 0.000 0.992 68 S CB 1.155 64.363 63.200 0.013 0.000 1.028 68 S HN 0.768 nan 8.310 nan 0.000 0.484 69 R N 5.091 125.721 120.500 0.217 0.000 2.477 69 R HA 0.443 4.769 4.340 -0.023 0.000 0.285 69 R C -1.978 174.350 176.300 0.048 0.000 1.415 69 R CA -1.896 54.308 56.100 0.173 0.000 1.446 69 R CB 0.776 31.057 30.300 -0.031 0.000 1.110 69 R HN 0.386 nan 8.270 nan 0.000 0.590 70 P HA -0.059 nan 4.420 nan 0.000 0.223 70 P C -0.382 176.923 177.300 0.009 0.000 1.151 70 P CA 0.790 63.906 63.100 0.027 0.000 0.787 70 P CB 0.428 32.152 31.700 0.040 0.000 0.788 71 S N -2.670 113.038 115.700 0.014 0.000 2.688 71 S HA 0.214 4.670 4.470 -0.023 0.000 0.275 71 S C 1.017 175.596 174.600 -0.034 0.000 1.175 71 S CA -0.739 57.456 58.200 -0.008 0.000 0.818 71 S CB 1.302 64.511 63.200 0.016 0.000 1.157 71 S HN -0.106 nan 8.310 nan 0.000 0.482 72 Q N 0.029 119.800 119.800 -0.049 0.000 2.170 72 Q HA -0.143 4.183 4.340 -0.023 0.000 0.203 72 Q C 1.116 177.074 176.000 -0.071 0.000 0.976 72 Q CA 2.009 57.766 55.803 -0.078 0.000 0.858 72 Q CB -0.192 28.506 28.738 -0.067 0.000 0.907 72 Q HN 0.775 nan 8.270 nan 0.000 0.433 73 E N 0.252 120.430 120.200 -0.037 0.000 2.170 73 E HA 0.041 4.377 4.350 -0.023 0.000 0.191 73 E C -0.167 176.442 176.600 0.014 0.000 0.981 73 E CA 0.385 56.745 56.400 -0.067 0.000 0.830 73 E CB 0.279 29.965 29.700 -0.023 0.000 0.775 73 E HN 0.212 nan 8.360 nan 0.000 0.470 74 N N 0.077 118.838 118.700 0.102 0.000 2.362 74 N HA 0.283 5.009 4.740 -0.023 0.000 0.298 74 N C -1.474 174.198 175.510 0.270 0.000 1.048 74 N CA -0.447 52.719 53.050 0.193 0.000 0.858 74 N CB 1.559 40.158 38.487 0.186 0.000 1.218 74 N HN -0.087 nan 8.380 nan 0.000 0.488 75 F N 1.142 121.160 119.950 0.112 0.000 2.745 75 F HA 0.325 4.841 4.527 -0.018 0.000 0.343 75 F C -0.635 175.413 175.800 0.413 0.000 1.196 75 F CA -0.806 57.302 58.000 0.180 0.000 1.021 75 F CB 0.786 39.837 39.000 0.084 0.000 1.297 75 F HN 0.168 nan 8.300 nan 0.000 0.486 76 S N 5.441 121.243 115.700 0.169 0.000 2.554 76 S HA 0.656 5.112 4.470 -0.023 0.000 0.278 76 S C -1.001 173.391 174.600 -0.347 0.000 1.242 76 S CA -0.498 57.705 58.200 0.006 0.000 1.051 76 S CB 1.683 64.873 63.200 -0.017 0.000 0.986 76 S HN 0.555 nan 8.310 nan 0.000 0.502 77 L N 3.707 124.551 121.223 -0.632 0.000 2.313 77 L HA 0.636 4.962 4.340 -0.023 0.000 0.283 77 L C -1.333 175.238 176.870 -0.498 0.000 1.013 77 L CA -0.239 54.059 54.840 -0.904 0.000 0.816 77 L CB 0.792 41.782 42.059 -1.780 0.000 1.236 77 L HN 0.598 nan 8.230 nan 0.000 0.419 78 I N 6.016 126.399 120.570 -0.311 0.000 2.418 78 I HA 0.365 4.521 4.170 -0.023 0.000 0.287 78 I C -0.897 175.135 176.117 -0.141 0.000 1.008 78 I CA -0.494 60.687 61.300 -0.198 0.000 1.104 78 I CB 1.509 39.422 38.000 -0.146 0.000 1.264 78 I HN 0.366 nan 8.210 nan 0.000 0.438 79 L N 5.807 126.934 121.223 -0.160 0.000 2.277 79 L HA 0.468 4.794 4.340 -0.023 0.000 0.284 79 L C 0.940 177.733 176.870 -0.127 0.000 1.028 79 L CA -0.607 54.131 54.840 -0.169 0.000 0.835 79 L CB 1.214 43.149 42.059 -0.207 0.000 1.215 79 L HN 0.614 nan 8.230 nan 0.000 0.425 80 E N 3.283 123.418 120.200 -0.109 0.000 2.072 80 E HA 0.039 4.375 4.350 -0.023 0.000 0.190 80 E C 0.263 176.821 176.600 -0.070 0.000 0.982 80 E CA 1.196 57.549 56.400 -0.078 0.000 0.803 80 E CB 0.302 29.964 29.700 -0.062 0.000 0.755 80 E HN 0.538 nan 8.360 nan 0.000 0.453 81 L N 0.980 122.155 121.223 -0.081 0.000 2.462 81 L HA 0.380 4.706 4.340 -0.023 0.000 0.255 81 L C -0.435 176.389 176.870 -0.078 0.000 1.076 81 L CA -0.734 54.068 54.840 -0.064 0.000 0.920 81 L CB 1.659 43.688 42.059 -0.049 0.000 1.214 81 L HN -0.145 nan 8.230 nan 0.000 0.472 82 A N 2.012 124.790 122.820 -0.070 0.000 2.540 82 A HA 0.503 4.809 4.320 -0.023 0.000 0.239 82 A C 0.525 178.086 177.584 -0.038 0.000 1.061 82 A CA 0.220 52.217 52.037 -0.067 0.000 0.758 82 A CB 0.225 19.199 19.000 -0.043 0.000 0.991 82 A HN 0.669 nan 8.150 nan 0.000 0.502 83 S N 1.645 117.323 115.700 -0.036 0.000 2.599 83 S HA 0.572 5.028 4.470 -0.023 0.000 0.294 83 S C 0.656 175.276 174.600 0.032 0.000 1.094 83 S CA -0.764 57.434 58.200 -0.004 0.000 0.931 83 S CB 1.024 64.213 63.200 -0.018 0.000 1.093 83 S HN 0.530 nan 8.310 nan 0.000 0.488 84 L N 1.548 122.803 121.223 0.053 0.000 2.187 84 L HA -0.114 4.212 4.340 -0.023 0.000 0.213 84 L C 2.752 179.675 176.870 0.088 0.000 1.100 84 L CA 1.537 56.426 54.840 0.082 0.000 0.765 84 L CB -0.812 41.300 42.059 0.088 0.000 0.904 84 L HN 0.945 nan 8.230 nan 0.000 0.437 85 S N -1.154 114.589 115.700 0.071 0.000 2.507 85 S HA -0.169 4.287 4.470 -0.023 0.000 0.235 85 S C 1.650 176.320 174.600 0.118 0.000 0.988 85 S CA 0.575 58.825 58.200 0.083 0.000 0.944 85 S CB -0.219 63.020 63.200 0.065 0.000 0.762 85 S HN 0.539 nan 8.310 nan 0.000 0.526 86 Q N 1.040 120.913 119.800 0.122 0.000 2.360 86 Q HA 0.161 4.487 4.340 -0.023 0.000 0.202 86 Q C -0.341 175.829 176.000 0.283 0.000 0.915 86 Q CA 0.024 55.960 55.803 0.223 0.000 0.943 86 Q CB 0.181 28.985 28.738 0.110 0.000 1.064 86 Q HN 0.398 nan 8.270 nan 0.000 0.511 87 T N 1.854 116.519 114.554 0.185 0.000 2.793 87 T HA 0.351 4.687 4.350 -0.023 0.000 0.289 87 T C -0.181 174.587 174.700 0.113 0.000 0.956 87 T CA 0.178 62.378 62.100 0.167 0.000 1.177 87 T CB 0.450 69.400 68.868 0.137 0.000 0.897 87 T HN 0.325 nan 8.240 nan 0.000 0.533 88 A N 3.268 126.136 122.820 0.080 0.000 2.456 88 A HA 0.614 4.920 4.320 -0.023 0.000 0.294 88 A C -1.245 176.226 177.584 -0.188 0.000 1.057 88 A CA -0.828 51.135 52.037 -0.124 0.000 0.623 88 A CB 0.732 19.533 19.000 -0.332 0.000 1.338 88 A HN 0.534 nan 8.150 nan 0.000 0.464 89 V N 0.751 120.501 119.914 -0.273 0.000 2.439 89 V HA 0.487 4.593 4.120 -0.023 0.000 0.282 89 V C -1.212 174.626 176.094 -0.426 0.000 1.039 89 V CA -0.046 62.079 62.300 -0.292 0.000 0.913 89 V CB 0.636 32.298 31.823 -0.268 0.000 0.983 89 V HN 0.640 nan 8.190 nan 0.000 0.460 90 Y N 4.289 124.484 120.300 -0.175 0.000 2.328 90 Y HA 0.601 5.137 4.550 -0.023 0.000 0.337 90 Y C -0.279 175.631 175.900 0.017 0.000 0.966 90 Y CA -0.545 57.586 58.100 0.051 0.000 1.136 90 Y CB 1.379 39.920 38.460 0.135 0.000 1.170 90 Y HN 0.506 nan 8.280 nan 0.000 0.470 91 F N 2.320 122.579 119.950 0.516 0.000 2.436 91 F HA 0.473 4.985 4.527 -0.025 0.000 0.340 91 F C 0.246 176.224 175.800 0.296 0.000 1.113 91 F CA -0.779 57.475 58.000 0.423 0.000 1.022 91 F CB 0.991 40.276 39.000 0.475 0.000 1.128 91 F HN 0.427 nan 8.300 nan 0.000 0.466 92 c N 3.313 121.959 118.600 0.077 0.000 2.370 92 c HA 0.937 5.493 4.570 -0.023 0.000 0.354 92 c C -0.092 173.935 174.090 -0.105 0.000 1.218 92 c CA -0.157 55.912 56.329 -0.434 0.000 2.154 92 c CB -0.338 41.665 42.510 -0.845 0.000 2.391 92 c HN 0.947 nan 8.230 nan 0.000 0.540 93 A N 3.316 126.059 122.820 -0.128 0.000 2.515 93 A HA 0.922 5.229 4.320 -0.023 0.000 0.296 93 A C -0.601 177.046 177.584 0.106 0.000 1.094 93 A CA -0.080 51.852 52.037 -0.174 0.000 0.718 93 A CB 1.642 20.264 19.000 -0.632 0.000 1.307 93 A HN 1.755 nan 8.150 nan 0.000 0.408 94 S N -0.062 115.737 115.700 0.165 0.000 2.546 94 S HA 0.886 5.342 4.470 -0.023 0.000 0.274 94 S C -0.584 174.225 174.600 0.348 0.000 1.121 94 S CA 0.222 58.587 58.200 0.275 0.000 0.887 94 S CB 1.507 64.861 63.200 0.256 0.000 1.094 94 S HN 2.329 nan 8.310 nan 0.000 0.474 95 S N 0.604 116.419 115.700 0.191 0.000 2.596 95 S HA 0.722 5.178 4.470 -0.023 0.000 0.270 95 S C -1.109 173.245 174.600 -0.409 0.000 1.155 95 S CA -0.744 57.341 58.200 -0.192 0.000 0.827 95 S CB 1.249 64.415 63.200 -0.057 0.000 1.130 95 S HN 0.907 nan 8.310 nan 0.000 0.467 96 D N 0.563 120.588 120.400 -0.625 0.000 2.496 96 D HA 0.192 4.818 4.640 -0.023 0.000 0.283 96 D C 1.859 178.073 176.300 -0.143 0.000 1.214 96 D CA -0.628 53.290 54.000 -0.136 0.000 1.089 96 D CB -0.433 40.339 40.800 -0.048 0.000 1.141 96 D HN 0.802 nan 8.370 nan 0.000 0.580 97 W N -0.296 120.982 121.300 -0.037 0.000 2.331 97 W HA -0.101 4.541 4.660 -0.029 0.000 0.291 97 W C 0.062 176.393 176.519 -0.312 0.000 1.214 97 W CA 0.181 57.428 57.345 -0.163 0.000 1.228 97 W CB -1.425 28.033 29.460 -0.003 0.000 1.135 97 W HN -0.076 nan 8.180 nan 0.000 0.537 98 V N 3.838 123.096 119.914 -1.094 0.000 2.054 98 V HA -0.060 4.046 4.120 -0.023 0.000 0.243 98 V C 1.535 177.093 176.094 -0.893 0.000 1.480 98 V CA 0.933 62.535 62.300 -1.164 0.000 1.440 98 V CB -1.076 29.934 31.823 -1.353 0.000 1.489 98 V HN 0.238 nan 8.190 nan 0.000 0.502 99 S N 1.179 116.498 115.700 -0.636 0.000 2.650 99 S HA 0.062 4.518 4.470 -0.023 0.000 0.219 99 S C 0.493 174.896 174.600 -0.328 0.000 0.960 99 S CA -0.307 57.627 58.200 -0.443 0.000 0.925 99 S CB -0.666 62.291 63.200 -0.405 0.000 0.775 99 S HN 0.746 nan 8.310 nan 0.000 0.525 106 Q N 1.592 121.138 119.800 -0.424 0.000 2.282 106 Q HA 0.435 4.761 4.340 -0.023 0.000 0.260 106 Q C -1.077 174.705 176.000 -0.364 0.000 0.964 106 Q CA -0.635 54.950 55.803 -0.363 0.000 0.880 106 Q CB 1.758 30.262 28.738 -0.389 0.000 1.286 106 Q HN 0.359 nan 8.270 nan 0.000 0.445 107 Y N 1.548 121.825 120.300 -0.038 0.000 2.331 107 Y HA 0.354 4.891 4.550 -0.023 0.000 0.338 107 Y C -0.520 175.382 175.900 0.004 0.000 0.976 107 Y CA -0.610 57.534 58.100 0.072 0.000 1.137 107 Y CB 0.653 39.172 38.460 0.099 0.000 1.172 107 Y HN 0.491 nan 8.280 nan 0.000 0.478 108 F N 1.280 121.301 119.950 0.117 0.000 2.379 108 F HA 0.606 5.122 4.527 -0.018 0.000 0.332 108 F C 1.079 176.964 175.800 0.141 0.000 1.096 108 F CA -0.734 57.323 58.000 0.095 0.000 1.105 108 F CB 1.053 40.022 39.000 -0.051 0.000 1.189 108 F HN 0.567 nan 8.300 nan 0.000 0.515 109 G N 1.581 110.580 108.800 0.332 0.000 2.580 109 G HA2 0.323 4.269 3.960 -0.023 0.000 0.278 109 G HA3 0.323 4.269 3.960 -0.023 0.000 0.278 109 G C -1.846 173.269 174.900 0.359 0.000 1.212 109 G CA -1.080 44.177 45.100 0.262 0.000 0.939 109 G HN 0.452 nan 8.290 nan 0.000 0.513 110 P HA 0.099 nan 4.420 nan 0.000 0.221 110 P C 0.862 178.289 177.300 0.211 0.000 1.150 110 P CA 1.464 64.692 63.100 0.213 0.000 0.800 110 P CB 0.124 31.891 31.700 0.112 0.000 0.787 111 G N -1.431 107.419 108.800 0.084 0.000 2.617 111 G HA2 0.002 3.948 3.960 -0.023 0.000 0.686 111 G HA3 0.002 3.948 3.960 -0.023 0.000 0.686 111 G C -1.097 173.695 174.900 -0.181 0.000 1.214 111 G CA -0.778 44.115 45.100 -0.344 0.000 0.796 111 G HN 0.079 nan 8.290 nan 0.000 0.654 112 T N 2.293 116.744 114.554 -0.171 0.000 2.847 112 T HA 0.530 4.866 4.350 -0.023 0.000 0.291 112 T C 0.385 175.042 174.700 -0.072 0.000 0.998 112 T CA -0.707 61.362 62.100 -0.052 0.000 0.967 112 T CB 0.973 69.893 68.868 0.087 0.000 0.954 112 T HN 0.621 nan 8.240 nan 0.000 0.441 113 R N 2.645 123.040 120.500 -0.176 0.000 2.248 113 R HA 0.427 4.753 4.340 -0.023 0.000 0.328 113 R C -0.764 175.488 176.300 -0.080 0.000 1.067 113 R CA -0.724 55.232 56.100 -0.240 0.000 0.924 113 R CB 0.586 30.542 30.300 -0.573 0.000 1.013 113 R HN 0.323 nan 8.270 nan 0.000 0.454 114 L N 2.447 123.732 121.223 0.103 0.000 2.356 114 L HA 0.454 4.781 4.340 -0.023 0.000 0.277 114 L C -0.582 176.421 176.870 0.223 0.000 0.996 114 L CA 0.102 55.063 54.840 0.202 0.000 0.822 114 L CB 2.236 44.429 42.059 0.223 0.000 1.256 114 L HN 0.502 nan 8.230 nan 0.000 0.413 115 T N 4.457 119.133 114.554 0.204 0.000 2.762 115 T HA 0.875 5.211 4.350 -0.023 0.000 0.272 115 T C -1.052 173.695 174.700 0.077 0.000 0.982 115 T CA -0.733 61.440 62.100 0.122 0.000 1.013 115 T CB 1.423 70.305 68.868 0.025 0.000 1.309 115 T HN 0.566 nan 8.240 nan 0.000 0.572 116 L N -0.354 120.941 121.223 0.120 0.000 2.992 116 L HA 0.242 4.568 4.340 -0.023 0.000 0.252 116 L C 0.574 177.516 176.870 0.118 0.000 0.983 116 L CA -0.786 54.154 54.840 0.166 0.000 1.005 116 L CB 1.785 43.975 42.059 0.217 0.000 1.506 116 L HN 0.620 nan 8.230 nan 0.000 0.414 117 E N 0.433 120.705 120.200 0.120 0.000 2.072 117 E HA -0.120 4.216 4.350 -0.023 0.000 0.191 117 E C -0.654 175.977 176.600 0.052 0.000 0.985 117 E CA 1.588 58.035 56.400 0.078 0.000 0.801 117 E CB 0.168 29.917 29.700 0.081 0.000 0.750 117 E HN 0.677 nan 8.360 nan 0.000 0.452 118 D N -2.013 118.416 120.400 0.048 0.000 2.661 118 D HA 0.141 4.767 4.640 -0.023 0.000 0.228 118 D C 0.030 176.367 176.300 0.063 0.000 1.210 118 D CA -0.592 53.428 54.000 0.033 0.000 0.826 118 D CB 0.588 41.384 40.800 -0.007 0.000 1.542 118 D HN -0.142 nan 8.370 nan 0.000 0.447 119 L N 0.227 121.510 121.223 0.098 0.000 2.599 119 L HA 0.151 4.477 4.340 -0.023 0.000 0.230 119 L C 2.047 179.097 176.870 0.300 0.000 1.141 119 L CA 0.075 55.039 54.840 0.205 0.000 0.877 119 L CB -0.294 41.922 42.059 0.262 0.000 1.009 119 L HN 0.287 nan 8.230 nan 0.000 0.447 120 R N 0.123 120.698 120.500 0.125 0.000 2.189 120 R HA -0.077 4.249 4.340 -0.023 0.000 0.223 120 R C 1.480 177.860 176.300 0.134 0.000 1.092 120 R CA 0.826 56.980 56.100 0.090 0.000 0.989 120 R CB -0.202 30.045 30.300 -0.088 0.000 0.876 120 R HN 0.426 nan 8.270 nan 0.000 0.457 121 N N 0.372 119.077 118.700 0.008 0.000 2.463 121 N HA -0.012 4.714 4.740 -0.023 0.000 0.181 121 N C 0.004 175.626 175.510 0.188 0.000 1.078 121 N CA 0.322 53.295 53.050 -0.128 0.000 0.902 121 N CB 0.332 38.373 38.487 -0.744 0.000 0.970 121 N HN -0.065 nan 8.380 nan 0.000 0.451 122 V N 2.059 122.170 119.914 0.328 0.000 2.493 122 V HA 0.062 4.168 4.120 -0.023 0.000 0.292 122 V C 0.357 176.613 176.094 0.269 0.000 1.016 122 V CA 0.493 63.022 62.300 0.381 0.000 1.097 122 V CB 0.411 32.404 31.823 0.283 0.000 0.947 122 V HN 0.079 nan 8.190 nan 0.000 0.479 123 T N 7.311 122.025 114.554 0.267 0.000 2.971 123 T HA 0.441 4.777 4.350 -0.023 0.000 0.304 123 T C -2.794 171.718 174.700 -0.314 0.000 1.038 123 T CA -1.121 61.006 62.100 0.045 0.000 1.007 123 T CB 2.298 71.230 68.868 0.107 0.000 1.055 123 T HN 0.357 nan 8.240 nan 0.000 0.451 124 P HA 0.312 nan 4.420 nan 0.000 0.274 124 P C -2.549 174.481 177.300 -0.451 0.000 1.237 124 P CA -1.545 60.935 63.100 -1.034 0.000 0.793 124 P CB -0.313 31.044 31.700 -0.572 0.000 0.977 125 P HA 0.188 nan 4.420 nan 0.000 0.276 125 P C -0.833 176.445 177.300 -0.036 0.000 1.244 125 P CA -0.141 62.930 63.100 -0.048 0.000 0.801 125 P CB 0.787 32.364 31.700 -0.206 0.000 1.006 126 K N 1.051 121.486 120.400 0.059 0.000 2.263 126 K HA 0.410 4.716 4.320 -0.023 0.000 0.272 126 K C -0.693 175.940 176.600 0.055 0.000 1.033 126 K CA -0.823 55.487 56.287 0.039 0.000 0.884 126 K CB 1.222 33.755 32.500 0.056 0.000 1.107 126 K HN 0.208 nan 8.250 nan 0.000 0.460 127 V N 2.627 122.550 119.914 0.014 0.000 2.370 127 V HA 0.224 4.330 4.120 -0.023 0.000 0.279 127 V C -0.212 175.894 176.094 0.020 0.000 1.029 127 V CA -0.479 61.829 62.300 0.013 0.000 0.870 127 V CB 1.465 33.263 31.823 -0.042 0.000 0.984 127 V HN 0.706 nan 8.190 nan 0.000 0.451 128 S N 4.944 120.680 115.700 0.061 0.000 2.500 128 S HA 0.682 5.138 4.470 -0.023 0.000 0.301 128 S C -0.857 173.778 174.600 0.059 0.000 1.092 128 S CA -0.468 57.742 58.200 0.016 0.000 1.030 128 S CB 1.694 64.906 63.200 0.020 0.000 1.031 128 S HN 0.547 nan 8.310 nan 0.000 0.483 129 L N 3.872 125.077 121.223 -0.030 0.000 2.294 129 L HA 0.597 4.923 4.340 -0.023 0.000 0.283 129 L C -1.693 175.174 176.870 -0.006 0.000 1.015 129 L CA -0.391 54.499 54.840 0.083 0.000 0.831 129 L CB -0.118 42.011 42.059 0.116 0.000 1.217 129 L HN 0.504 nan 8.230 nan 0.000 0.420 130 F N 3.372 123.374 119.950 0.087 0.000 2.411 130 F HA 0.380 4.893 4.527 -0.023 0.000 0.355 130 F C 0.945 176.742 175.800 -0.004 0.000 1.117 130 F CA -0.330 57.698 58.000 0.047 0.000 1.139 130 F CB 0.728 39.747 39.000 0.031 0.000 1.120 130 F HN 0.469 nan 8.300 nan 0.000 0.493 131 E N 4.409 124.669 120.200 0.100 0.000 2.373 131 E HA 0.215 4.551 4.350 -0.023 0.000 0.263 131 E C -2.122 174.365 176.600 -0.188 0.000 1.073 131 E CA -1.813 54.549 56.400 -0.063 0.000 0.894 131 E CB 0.306 30.052 29.700 0.077 0.000 1.008 131 E HN 0.290 nan 8.360 nan 0.000 0.420 132 P HA -0.060 nan 4.420 nan 0.000 0.268 132 P C -0.604 176.540 177.300 -0.260 0.000 1.208 132 P CA 0.004 62.815 63.100 -0.481 0.000 0.777 132 P CB 0.577 31.738 31.700 -0.899 0.000 0.875 133 S N 1.366 116.962 115.700 -0.172 0.000 2.531 133 S HA 0.065 4.521 4.470 -0.023 0.000 0.279 133 S C 1.123 175.683 174.600 -0.066 0.000 1.305 133 S CA -0.314 57.836 58.200 -0.082 0.000 1.058 133 S CB 0.015 63.178 63.200 -0.062 0.000 0.899 133 S HN 0.262 nan 8.310 nan 0.000 0.493 134 K N 3.639 124.039 120.400 -0.000 0.000 2.148 134 K HA -0.066 4.240 4.320 -0.023 0.000 0.204 134 K C 2.241 178.862 176.600 0.035 0.000 1.050 134 K CA 1.258 57.574 56.287 0.049 0.000 0.942 134 K CB -0.291 32.262 32.500 0.089 0.000 0.724 134 K HN 0.746 nan 8.250 nan 0.000 0.446 135 A N 1.476 124.305 122.820 0.014 0.000 1.933 135 A HA -0.223 4.083 4.320 -0.023 0.000 0.218 135 A C 2.045 179.626 177.584 -0.004 0.000 1.175 135 A CA 1.518 53.560 52.037 0.009 0.000 0.628 135 A CB -0.330 18.671 19.000 0.002 0.000 0.814 135 A HN 0.368 nan 8.150 nan 0.000 0.444 136 E N -0.219 119.964 120.200 -0.029 0.000 2.072 136 E HA -0.133 4.203 4.350 -0.023 0.000 0.191 136 E C 1.864 178.440 176.600 -0.039 0.000 0.985 136 E CA 1.085 57.457 56.400 -0.047 0.000 0.801 136 E CB -0.182 29.466 29.700 -0.085 0.000 0.750 136 E HN 0.668 nan 8.360 nan 0.000 0.452 137 I N 0.938 121.486 120.570 -0.037 0.000 2.286 137 I HA -0.240 3.916 4.170 -0.023 0.000 0.248 137 I C 2.525 178.673 176.117 0.052 0.000 1.115 137 I CA 1.066 62.360 61.300 -0.009 0.000 1.392 137 I CB -0.229 37.776 38.000 0.008 0.000 1.065 137 I HN 0.153 nan 8.210 nan 0.000 0.418 138 A N 0.798 123.654 122.820 0.060 0.000 1.897 138 A HA -0.126 4.180 4.320 -0.023 0.000 0.215 138 A C 2.026 179.635 177.584 0.042 0.000 1.181 138 A CA 1.536 53.614 52.037 0.067 0.000 0.620 138 A CB -0.412 18.625 19.000 0.062 0.000 0.821 138 A HN 0.375 nan 8.150 nan 0.000 0.443 139 N N -0.503 118.211 118.700 0.023 0.000 2.336 139 N HA 0.011 4.738 4.740 -0.023 0.000 0.177 139 N C 1.239 176.753 175.510 0.007 0.000 1.018 139 N CA 1.135 54.192 53.050 0.013 0.000 0.878 139 N CB -0.080 38.410 38.487 0.004 0.000 0.997 139 N HN 0.503 nan 8.380 nan 0.000 0.433 140 K N 0.105 120.504 120.400 -0.000 0.000 2.373 140 K HA 0.167 4.473 4.320 -0.023 0.000 0.200 140 K C -0.388 176.210 176.600 -0.003 0.000 1.054 140 K CA -0.004 56.279 56.287 -0.008 0.000 1.065 140 K CB 0.732 33.218 32.500 -0.024 0.000 0.886 140 K HN -0.169 nan 8.250 nan 0.000 0.546 141 Q N 0.510 120.316 119.800 0.010 0.000 2.481 141 Q HA -0.194 4.132 4.340 -0.023 0.000 0.272 141 Q C -1.259 174.740 176.000 -0.001 0.000 1.157 141 Q CA 1.140 56.956 55.803 0.022 0.000 0.935 141 Q CB -1.424 27.336 28.738 0.036 0.000 1.338 141 Q HN 0.176 nan 8.270 nan 0.000 0.494 142 K N -0.869 119.511 120.400 -0.033 0.000 2.477 142 K HA 0.865 5.171 4.320 -0.023 0.000 0.255 142 K C -1.209 175.317 176.600 -0.124 0.000 0.952 142 K CA -0.381 55.867 56.287 -0.065 0.000 0.826 142 K CB 2.071 34.530 32.500 -0.068 0.000 1.331 142 K HN 0.073 nan 8.250 nan 0.000 0.437 143 A N 1.440 124.157 122.820 -0.172 0.000 2.332 143 A HA 0.460 4.766 4.320 -0.023 0.000 0.300 143 A C -0.908 176.475 177.584 -0.335 0.000 1.153 143 A CA -0.604 51.243 52.037 -0.317 0.000 0.764 143 A CB 0.993 19.713 19.000 -0.467 0.000 1.174 143 A HN 0.520 nan 8.150 nan 0.000 0.467 144 T N 3.843 118.209 114.554 -0.314 0.000 2.738 144 T HA 0.477 4.813 4.350 -0.023 0.000 0.298 144 T C -0.156 174.355 174.700 -0.314 0.000 0.962 144 T CA -0.001 61.930 62.100 -0.281 0.000 0.972 144 T CB -0.035 68.720 68.868 -0.188 0.000 0.928 144 T HN 0.388 nan 8.240 nan 0.000 0.474 145 L N 3.764 124.775 121.223 -0.353 0.000 2.334 145 L HA 0.550 4.876 4.340 -0.023 0.000 0.277 145 L C -0.034 176.830 176.870 -0.011 0.000 1.075 145 L CA -0.433 54.270 54.840 -0.227 0.000 0.804 145 L CB 1.170 43.071 42.059 -0.263 0.000 1.174 145 L HN 0.334 nan 8.230 nan 0.000 0.438 146 V N 1.600 121.619 119.914 0.176 0.000 2.444 146 V HA 0.307 4.413 4.120 -0.023 0.000 0.294 146 V C -0.480 175.870 176.094 0.427 0.000 1.022 146 V CA -0.700 61.765 62.300 0.276 0.000 0.850 146 V CB 1.771 33.656 31.823 0.103 0.000 0.992 146 V HN 0.894 nan 8.190 nan 0.000 0.426 147 c N 6.989 125.864 118.600 0.458 0.000 2.330 147 c HA 0.793 5.349 4.570 -0.023 0.000 0.344 147 c C -0.391 173.816 174.090 0.195 0.000 1.273 147 c CA -0.407 56.049 56.329 0.212 0.000 1.879 147 c CB 0.174 42.568 42.510 -0.194 0.000 2.376 147 c HN 0.801 nan 8.230 nan 0.000 0.534 148 L N 6.393 127.751 121.223 0.225 0.000 2.404 148 L HA 0.736 5.062 4.340 -0.023 0.000 0.272 148 L C -0.140 176.849 176.870 0.198 0.000 0.980 148 L CA -0.032 54.939 54.840 0.218 0.000 0.836 148 L CB 1.356 43.573 42.059 0.264 0.000 1.238 148 L HN 0.835 nan 8.230 nan 0.000 0.408 149 A N 5.937 128.879 122.820 0.204 0.000 2.271 149 A HA 0.902 5.209 4.320 -0.023 0.000 0.317 149 A C -0.289 177.559 177.584 0.440 0.000 1.245 149 A CA -0.546 51.631 52.037 0.234 0.000 0.857 149 A CB 0.584 19.639 19.000 0.092 0.000 1.175 149 A HN 0.784 nan 8.150 nan 0.000 0.512 150 R N 0.710 121.438 120.500 0.380 0.000 2.888 150 R HA 0.673 4.999 4.340 -0.023 0.000 0.264 150 R C 0.624 177.112 176.300 0.312 0.000 1.045 150 R CA -0.284 56.009 56.100 0.321 0.000 0.962 150 R CB 1.799 32.212 30.300 0.189 0.000 1.210 150 R HN 1.577 nan 8.270 nan 0.000 0.479 151 G N 1.027 109.923 108.800 0.159 0.000 2.160 151 G HA2 -0.263 3.683 3.960 -0.023 0.000 0.251 151 G HA3 -0.263 3.683 3.960 -0.023 0.000 0.251 151 G C -0.307 174.710 174.900 0.195 0.000 1.008 151 G CA 0.784 45.961 45.100 0.128 0.000 0.724 151 G HN 0.469 nan 8.290 nan 0.000 0.514 152 F N -1.442 118.612 119.950 0.174 0.000 2.469 152 F HA 0.869 5.382 4.527 -0.023 0.000 0.332 152 F C -0.586 175.505 175.800 0.484 0.000 1.103 152 F CA -2.784 55.328 58.000 0.186 0.000 0.979 152 F CB 1.438 40.481 39.000 0.072 0.000 1.137 152 F HN 0.043 nan 8.300 nan 0.000 0.463 153 F N 4.771 124.978 119.950 0.429 0.000 2.569 153 F HA 0.699 5.213 4.527 -0.023 0.000 0.312 153 F C -2.719 173.364 175.800 0.471 0.000 1.109 153 F CA -2.693 55.586 58.000 0.465 0.000 0.919 153 F CB 2.306 41.500 39.000 0.323 0.000 1.211 153 F HN 0.311 nan 8.300 nan 0.000 0.446 154 P HA 0.111 nan 4.420 nan 0.000 0.296 154 P C -0.695 176.503 177.300 -0.169 0.000 1.295 154 P CA 0.168 62.889 63.100 -0.632 0.000 0.754 154 P CB 0.496 31.745 31.700 -0.751 0.000 1.311 155 D N -2.232 117.922 120.400 -0.410 0.000 2.722 155 D HA -0.012 4.614 4.640 -0.023 0.000 0.239 155 D C -0.290 176.087 176.300 0.129 0.000 1.249 155 D CA 0.042 53.907 54.000 -0.225 0.000 0.830 155 D CB -1.397 38.900 40.800 -0.839 0.000 1.025 155 D HN 0.463 nan 8.370 nan 0.000 0.486 156 H N 0.604 119.616 119.070 -0.097 0.000 2.923 156 H HA 0.329 4.871 4.556 -0.023 0.000 0.251 156 H C 0.044 175.373 175.328 0.002 0.000 1.741 156 H CA -0.725 55.269 56.048 -0.091 0.000 1.387 156 H CB 0.389 30.052 29.762 -0.164 0.000 1.740 156 H HN 0.110 nan 8.280 nan 0.000 0.544 157 V N -0.297 119.690 119.914 0.122 0.000 2.914 157 V HA 0.528 4.635 4.120 -0.023 0.000 0.314 157 V C -0.459 175.668 176.094 0.055 0.000 1.084 157 V CA -1.120 61.203 62.300 0.038 0.000 0.963 157 V CB 2.930 34.657 31.823 -0.160 0.000 1.025 157 V HN 0.453 nan 8.190 nan 0.000 0.432 158 E N 2.520 122.739 120.200 0.032 0.000 2.241 158 E HA 0.577 4.913 4.350 -0.023 0.000 0.263 158 E C -1.417 175.188 176.600 0.009 0.000 0.882 158 E CA -0.518 55.911 56.400 0.049 0.000 0.769 158 E CB 2.812 32.577 29.700 0.108 0.000 1.185 158 E HN 0.784 nan 8.360 nan 0.000 0.415 159 L N 2.721 123.949 121.223 0.008 0.000 2.309 159 L HA 0.559 4.885 4.340 -0.023 0.000 0.282 159 L C -0.767 176.094 176.870 -0.014 0.000 1.036 159 L CA -0.158 54.661 54.840 -0.035 0.000 0.806 159 L CB 1.018 43.046 42.059 -0.051 0.000 1.220 159 L HN 0.652 nan 8.230 nan 0.000 0.429 160 S N 1.930 117.604 115.700 -0.042 0.000 2.569 160 S HA 0.616 5.072 4.470 -0.023 0.000 0.280 160 S C -1.507 173.021 174.600 -0.120 0.000 1.111 160 S CA -0.822 57.358 58.200 -0.032 0.000 0.887 160 S CB 1.124 64.368 63.200 0.074 0.000 1.095 160 S HN 0.568 nan 8.310 nan 0.000 0.476 161 W N 0.401 121.603 121.300 -0.164 0.000 2.551 161 W HA 0.689 5.335 4.660 -0.023 0.000 0.330 161 W C -1.472 174.846 176.519 -0.335 0.000 1.063 161 W CA -0.234 57.058 57.345 -0.090 0.000 1.222 161 W CB 1.478 30.890 29.460 -0.081 0.000 1.349 161 W HN 0.692 nan 8.180 nan 0.000 0.536 162 W N 3.030 124.433 121.300 0.172 0.000 2.587 162 W HA 0.574 5.219 4.660 -0.024 0.000 0.324 162 W C -1.342 175.159 176.519 -0.030 0.000 1.008 162 W CA -0.824 56.532 57.345 0.018 0.000 1.265 162 W CB 1.137 30.556 29.460 -0.068 0.000 1.328 162 W HN -0.175 nan 8.180 nan 0.000 0.432 163 V N 4.904 124.891 119.914 0.122 0.000 2.384 163 V HA 0.261 4.367 4.120 -0.023 0.000 0.287 163 V C 0.025 176.130 176.094 0.018 0.000 1.020 163 V CA -0.998 61.312 62.300 0.016 0.000 0.850 163 V CB 1.391 33.259 31.823 0.075 0.000 0.987 163 V HN 0.682 nan 8.190 nan 0.000 0.436 164 N N 4.152 122.823 118.700 -0.048 0.000 2.735 164 N HA -0.207 4.519 4.740 -0.023 0.000 0.248 164 N C 1.128 176.703 175.510 0.109 0.000 1.083 164 N CA 1.556 54.629 53.050 0.040 0.000 0.703 164 N CB -1.227 37.286 38.487 0.044 0.000 1.005 164 N HN 1.510 nan 8.380 nan 0.000 0.550 165 G N -1.628 107.260 108.800 0.147 0.000 2.179 165 G HA2 -0.351 3.595 3.960 -0.023 0.000 0.260 165 G HA3 -0.351 3.595 3.960 -0.023 0.000 0.260 165 G C -0.038 175.064 174.900 0.337 0.000 0.977 165 G CA 0.880 46.107 45.100 0.212 0.000 0.641 165 G HN 0.546 nan 8.290 nan 0.000 0.533 166 K N 0.315 120.879 120.400 0.274 0.000 2.259 166 K HA 0.503 4.809 4.320 -0.023 0.000 0.252 166 K C -0.195 176.352 176.600 -0.088 0.000 0.936 166 K CA -0.766 55.618 56.287 0.162 0.000 0.810 166 K CB 2.147 34.682 32.500 0.058 0.000 1.143 166 K HN 0.255 nan 8.250 nan 0.000 0.427 167 E N 2.369 122.237 120.200 -0.553 0.000 2.316 167 E HA 0.140 4.476 4.350 -0.023 0.000 0.275 167 E C -0.658 175.592 176.600 -0.584 0.000 1.029 167 E CA -0.679 55.092 56.400 -1.049 0.000 0.871 167 E CB 0.730 29.588 29.700 -1.403 0.000 1.022 167 E HN 0.362 nan 8.360 nan 0.000 0.418 168 V N 2.614 122.216 119.914 -0.519 0.000 2.667 168 V HA 0.377 4.483 4.120 -0.023 0.000 0.308 168 V C 0.194 176.003 176.094 -0.476 0.000 1.048 168 V CA -0.482 61.607 62.300 -0.352 0.000 0.928 168 V CB 1.709 33.423 31.823 -0.181 0.000 1.004 168 V HN 0.841 nan 8.190 nan 0.000 0.444 169 H N 0.891 119.902 119.070 -0.099 0.000 3.091 169 H HA 0.288 4.830 4.556 -0.023 0.000 0.249 169 H C 1.185 176.468 175.328 -0.074 0.000 0.985 169 H CA 0.719 56.726 56.048 -0.069 0.000 1.177 169 H CB 1.075 30.799 29.762 -0.063 0.000 1.456 169 H HN 0.697 nan 8.280 nan 0.000 0.467 170 S N -0.044 115.663 115.700 0.011 0.000 2.548 170 S HA 0.367 4.823 4.470 -0.023 0.000 0.277 170 S C 1.265 175.801 174.600 -0.107 0.000 1.315 170 S CA 0.694 58.869 58.200 -0.043 0.000 1.050 170 S CB 0.376 63.544 63.200 -0.054 0.000 0.918 170 S HN 0.737 nan 8.310 nan 0.000 0.497 171 G N 2.658 111.392 108.800 -0.109 0.000 2.159 171 G HA2 -0.195 3.751 3.960 -0.023 0.000 0.256 171 G HA3 -0.195 3.751 3.960 -0.023 0.000 0.256 171 G C -0.064 174.713 174.900 -0.205 0.000 0.977 171 G CA 0.151 45.155 45.100 -0.159 0.000 0.652 171 G HN 0.990 nan 8.290 nan 0.000 0.531 172 V N 0.319 120.147 119.914 -0.144 0.000 2.483 172 V HA 0.804 4.910 4.120 -0.023 0.000 0.295 172 V C 0.245 176.331 176.094 -0.014 0.000 1.035 172 V CA 0.128 62.352 62.300 -0.125 0.000 0.896 172 V CB 1.955 33.761 31.823 -0.028 0.000 0.986 172 V HN 0.532 nan 8.190 nan 0.000 0.447 173 S N 2.869 118.586 115.700 0.028 0.000 2.721 173 S HA 0.484 4.940 4.470 -0.023 0.000 0.264 173 S C -0.412 174.269 174.600 0.135 0.000 1.161 173 S CA -0.402 57.838 58.200 0.066 0.000 1.113 173 S CB 0.847 64.062 63.200 0.025 0.000 1.079 173 S HN 0.816 nan 8.310 nan 0.000 0.479 174 T N 3.458 118.105 114.554 0.155 0.000 2.867 174 T HA 0.350 4.687 4.350 -0.023 0.000 0.282 174 T C -0.621 174.164 174.700 0.141 0.000 1.000 174 T CA -0.698 61.508 62.100 0.176 0.000 1.042 174 T CB 0.807 69.779 68.868 0.173 0.000 0.973 174 T HN 0.482 nan 8.240 nan 0.000 0.465 175 D N 4.328 124.829 120.400 0.168 0.000 2.531 175 D HA 0.029 4.655 4.640 -0.023 0.000 0.239 175 D C -0.898 175.462 176.300 0.099 0.000 1.144 175 D CA -1.341 52.764 54.000 0.174 0.000 0.869 175 D CB 0.959 41.932 40.800 0.288 0.000 1.160 175 D HN 0.289 nan 8.370 nan 0.000 0.484 176 P HA -0.159 nan 4.420 nan 0.000 0.215 176 P C 0.011 177.299 177.300 -0.019 0.000 1.153 176 P CA 1.237 64.347 63.100 0.016 0.000 0.853 176 P CB 0.575 32.276 31.700 0.001 0.000 0.788 177 Q N -0.968 118.785 119.800 -0.078 0.000 2.375 177 Q HA 0.624 4.950 4.340 -0.023 0.000 0.271 177 Q C -0.768 175.116 176.000 -0.192 0.000 1.074 177 Q CA -0.996 54.730 55.803 -0.130 0.000 0.808 177 Q CB 2.605 31.236 28.738 -0.177 0.000 1.327 177 Q HN -0.024 nan 8.270 nan 0.000 0.441 178 A N 1.624 124.416 122.820 -0.047 0.000 2.445 178 A HA 0.328 4.634 4.320 -0.023 0.000 0.242 178 A C -1.212 176.390 177.584 0.030 0.000 1.075 178 A CA 0.141 52.241 52.037 0.106 0.000 0.777 178 A CB 0.088 19.235 19.000 0.245 0.000 1.013 178 A HN 0.597 nan 8.150 nan 0.000 0.493 179 Y N 0.825 121.270 120.300 0.241 0.000 2.328 179 Y HA 0.319 4.855 4.550 -0.023 0.000 0.337 179 Y C 0.732 176.705 175.900 0.121 0.000 1.008 179 Y CA -0.143 58.057 58.100 0.167 0.000 1.129 179 Y CB 1.437 39.955 38.460 0.097 0.000 1.185 179 Y HN 0.634 nan 8.280 nan 0.000 0.476 180 K N 4.407 124.902 120.400 0.158 0.000 2.315 180 K HA 0.014 4.320 4.320 -0.023 0.000 0.291 180 K C 0.752 177.304 176.600 -0.080 0.000 1.074 180 K CA -0.004 56.183 56.287 -0.167 0.000 0.936 180 K CB 0.469 32.845 32.500 -0.208 0.000 1.049 180 K HN 0.861 nan 8.250 nan 0.000 0.471 181 E N 1.647 121.783 120.200 -0.107 0.000 2.102 181 E HA -0.058 4.278 4.350 -0.023 0.000 0.190 181 E C 0.674 177.216 176.600 -0.097 0.000 0.971 181 E CA 0.190 56.551 56.400 -0.064 0.000 0.821 181 E CB 0.245 29.923 29.700 -0.037 0.000 0.777 181 E HN 0.305 nan 8.360 nan 0.000 0.460 190 Y N 1.718 121.804 120.300 -0.357 0.000 2.528 190 Y HA 0.822 5.359 4.550 -0.023 0.000 0.335 190 Y C 0.511 176.027 175.900 -0.641 0.000 1.093 190 Y CA -0.338 57.422 58.100 -0.566 0.000 1.134 190 Y CB 2.043 39.993 38.460 -0.849 0.000 1.253 190 Y HN 0.850 nan 8.280 nan 0.000 0.478 191 A N 2.090 124.916 122.820 0.010 0.000 2.449 191 A HA 0.797 5.103 4.320 -0.023 0.000 0.302 191 A C -2.212 175.651 177.584 0.465 0.000 1.048 191 A CA -0.607 51.581 52.037 0.253 0.000 0.708 191 A CB 1.521 20.632 19.000 0.186 0.000 1.274 191 A HN 0.632 nan 8.150 nan 0.000 0.410 192 L N 1.615 123.146 121.223 0.513 0.000 2.422 192 L HA 0.827 5.154 4.340 -0.023 0.000 0.264 192 L C -0.106 176.931 176.870 0.279 0.000 0.984 192 L CA 0.258 55.344 54.840 0.410 0.000 0.819 192 L CB 2.355 44.641 42.059 0.378 0.000 1.330 192 L HN 1.063 nan 8.230 nan 0.000 0.410 193 S N 2.127 117.972 115.700 0.242 0.000 2.599 193 S HA 0.937 5.393 4.470 -0.023 0.000 0.287 193 S C -0.905 173.814 174.600 0.199 0.000 1.105 193 S CA -0.538 57.772 58.200 0.184 0.000 0.899 193 S CB 1.871 65.144 63.200 0.122 0.000 1.100 193 S HN 0.804 nan 8.310 nan 0.000 0.482 194 S N 0.153 115.998 115.700 0.241 0.000 2.579 194 S HA 0.672 5.128 4.470 -0.023 0.000 0.272 194 S C -1.534 173.302 174.600 0.394 0.000 1.141 194 S CA -0.848 57.559 58.200 0.345 0.000 0.843 194 S CB 1.451 64.944 63.200 0.489 0.000 1.122 194 S HN 0.805 nan 8.310 nan 0.000 0.468 195 R N 1.232 121.879 120.500 0.246 0.000 2.562 195 R HA 0.630 4.956 4.340 -0.023 0.000 0.298 195 R C -1.569 174.539 176.300 -0.320 0.000 0.961 195 R CA -0.818 55.292 56.100 0.017 0.000 0.881 195 R CB 1.755 32.031 30.300 -0.040 0.000 1.159 195 R HN 0.453 nan 8.270 nan 0.000 0.450 196 L N 3.011 123.832 121.223 -0.670 0.000 2.342 196 L HA 0.446 4.772 4.340 -0.023 0.000 0.276 196 L C -0.879 175.682 176.870 -0.515 0.000 0.997 196 L CA -0.414 53.888 54.840 -0.896 0.000 0.838 196 L CB 1.280 42.335 42.059 -1.673 0.000 1.224 196 L HN 0.483 nan 8.230 nan 0.000 0.416 197 R N 4.282 124.571 120.500 -0.353 0.000 2.255 197 R HA 0.777 5.103 4.340 -0.023 0.000 0.326 197 R C -0.993 175.181 176.300 -0.211 0.000 0.986 197 R CA -0.485 55.462 56.100 -0.253 0.000 0.847 197 R CB 1.114 31.303 30.300 -0.184 0.000 1.111 197 R HN 0.588 nan 8.270 nan 0.000 0.452 198 V N 1.043 120.860 119.914 -0.163 0.000 3.158 198 V HA 0.669 4.775 4.120 -0.023 0.000 0.315 198 V C -0.077 176.006 176.094 -0.018 0.000 1.148 198 V CA -0.951 61.301 62.300 -0.080 0.000 1.042 198 V CB 1.716 33.596 31.823 0.093 0.000 1.101 198 V HN 0.876 nan 8.190 nan 0.000 0.448 199 S N 0.840 116.565 115.700 0.043 0.000 2.585 199 S HA 0.542 4.998 4.470 -0.023 0.000 0.273 199 S C 1.346 176.022 174.600 0.127 0.000 1.339 199 S CA 0.080 58.323 58.200 0.072 0.000 1.028 199 S CB 1.123 64.376 63.200 0.088 0.000 0.906 199 S HN 1.893 nan 8.310 nan 0.000 0.528 200 A N 2.491 125.348 122.820 0.061 0.000 1.940 200 A HA -0.062 4.244 4.320 -0.023 0.000 0.219 200 A C 2.251 179.865 177.584 0.050 0.000 1.176 200 A CA 2.225 54.257 52.037 -0.009 0.000 0.631 200 A CB -1.946 17.059 19.000 0.008 0.000 0.814 200 A HN 0.925 nan 8.150 nan 0.000 0.446 201 T N -1.170 113.486 114.554 0.170 0.000 2.759 201 T HA -0.136 4.200 4.350 -0.023 0.000 0.269 201 T C 1.582 176.429 174.700 0.244 0.000 1.042 201 T CA 1.573 63.804 62.100 0.217 0.000 1.140 201 T CB -0.351 68.627 68.868 0.183 0.000 0.864 201 T HN 0.466 nan 8.240 nan 0.000 0.455 202 F N 0.464 120.501 119.950 0.145 0.000 2.163 202 F HA 0.060 4.573 4.527 -0.023 0.000 0.297 202 F C 2.209 178.203 175.800 0.323 0.000 1.094 202 F CA 0.819 58.940 58.000 0.201 0.000 1.290 202 F CB -0.219 38.902 39.000 0.202 0.000 1.017 202 F HN 0.278 nan 8.300 nan 0.000 0.483 203 W N 0.638 122.079 121.300 0.235 0.000 2.402 203 W HA -0.208 4.438 4.660 -0.023 0.000 0.286 203 W C 1.660 178.248 176.519 0.115 0.000 1.221 203 W CA 1.954 59.372 57.345 0.122 0.000 1.257 203 W CB -0.825 28.561 29.460 -0.123 0.000 1.120 203 W HN 0.195 nan 8.180 nan 0.000 0.551 204 H N -0.090 118.998 119.070 0.029 0.000 2.524 204 H HA -0.074 4.468 4.556 -0.023 0.000 0.282 204 H C 0.468 175.713 175.328 -0.139 0.000 1.016 204 H CA 0.294 56.282 56.048 -0.099 0.000 1.270 204 H CB -0.081 29.707 29.762 0.044 0.000 1.394 204 H HN -0.129 nan 8.280 nan 0.000 0.568 205 N N 1.345 120.030 118.700 -0.025 0.000 2.411 205 N HA -0.002 4.724 4.740 -0.023 0.000 0.259 205 N C -2.017 173.418 175.510 -0.125 0.000 1.103 205 N CA -2.107 50.889 53.050 -0.090 0.000 0.954 205 N CB 1.192 39.584 38.487 -0.159 0.000 1.085 205 N HN -0.023 nan 8.380 nan 0.000 0.485 206 P HA -0.092 nan 4.420 nan 0.000 0.225 206 P C 1.203 178.502 177.300 -0.001 0.000 1.148 206 P CA 0.567 63.637 63.100 -0.049 0.000 0.779 206 P CB 0.279 31.949 31.700 -0.050 0.000 0.780 207 R N 0.269 120.742 120.500 -0.046 0.000 2.092 207 R HA -0.026 4.300 4.340 -0.023 0.000 0.231 207 R C 0.105 176.381 176.300 -0.040 0.000 1.119 207 R CA 0.907 56.991 56.100 -0.028 0.000 0.970 207 R CB -0.922 29.340 30.300 -0.064 0.000 0.864 207 R HN 0.184 nan 8.270 nan 0.000 0.440 208 N N 1.712 120.287 118.700 -0.208 0.000 2.452 208 N HA -0.076 4.650 4.740 -0.023 0.000 0.266 208 N C -0.580 174.652 175.510 -0.465 0.000 1.209 208 N CA 0.409 53.184 53.050 -0.458 0.000 0.929 208 N CB 0.318 38.286 38.487 -0.865 0.000 1.063 208 N HN 0.315 nan 8.380 nan 0.000 0.472 209 H N 2.771 121.454 119.070 -0.645 0.000 2.476 209 H HA 0.316 4.858 4.556 -0.023 0.000 0.328 209 H C -0.997 173.899 175.328 -0.719 0.000 1.073 209 H CA -0.660 54.913 56.048 -0.791 0.000 1.229 209 H CB 0.504 29.939 29.762 -0.545 0.000 1.432 209 H HN 0.287 nan 8.280 nan 0.000 0.477 210 F N 4.153 123.901 119.950 -0.337 0.000 2.482 210 F HA 0.454 4.967 4.527 -0.023 0.000 0.331 210 F C 0.220 175.882 175.800 -0.230 0.000 1.115 210 F CA -0.837 57.093 58.000 -0.118 0.000 0.955 210 F CB 1.685 40.794 39.000 0.182 0.000 1.136 210 F HN 0.431 nan 8.300 nan 0.000 0.452 211 R N 2.326 122.880 120.500 0.091 0.000 2.548 211 R HA 0.690 5.016 4.340 -0.023 0.000 0.280 211 R C -1.769 174.585 176.300 0.090 0.000 1.061 211 R CA -0.657 55.449 56.100 0.010 0.000 0.915 211 R CB 1.502 31.683 30.300 -0.198 0.000 1.210 211 R HN 0.952 nan 8.270 nan 0.000 0.442 212 c N 2.562 121.049 118.600 -0.189 0.000 2.298 212 c HA 0.549 5.105 4.570 -0.023 0.000 0.323 212 c C -0.308 173.621 174.090 -0.269 0.000 1.284 212 c CA -0.723 55.275 56.329 -0.551 0.000 1.577 212 c CB 1.024 42.776 42.510 -1.263 0.000 2.249 212 c HN 0.891 nan 8.230 nan 0.000 0.497 213 Q N 3.042 122.760 119.800 -0.136 0.000 2.322 213 Q HA 0.647 4.973 4.340 -0.023 0.000 0.265 213 Q C -1.482 174.465 176.000 -0.088 0.000 0.985 213 Q CA -0.381 55.373 55.803 -0.081 0.000 0.849 213 Q CB 1.878 30.608 28.738 -0.013 0.000 1.274 213 Q HN 0.817 nan 8.270 nan 0.000 0.449 214 V N 4.571 124.417 119.914 -0.113 0.000 2.384 214 V HA 0.231 4.337 4.120 -0.023 0.000 0.287 214 V C -0.334 175.699 176.094 -0.102 0.000 1.020 214 V CA -0.644 61.585 62.300 -0.118 0.000 0.850 214 V CB 1.464 33.186 31.823 -0.169 0.000 0.987 214 V HN 0.784 nan 8.190 nan 0.000 0.436 215 Q N 4.188 123.933 119.800 -0.093 0.000 2.322 215 Q HA 0.413 4.739 4.340 -0.023 0.000 0.256 215 Q C -1.336 174.538 176.000 -0.211 0.000 0.960 215 Q CA -0.460 55.251 55.803 -0.153 0.000 0.934 215 Q CB 0.913 29.556 28.738 -0.157 0.000 1.200 215 Q HN 0.673 nan 8.270 nan 0.000 0.435 216 F N 5.358 125.095 119.950 -0.354 0.000 2.388 216 F HA 0.314 4.828 4.527 -0.022 0.000 0.358 216 F C -0.818 174.785 175.800 -0.328 0.000 1.122 216 F CA -0.679 57.143 58.000 -0.297 0.000 1.056 216 F CB 0.767 39.640 39.000 -0.211 0.000 1.155 216 F HN 0.572 nan 8.300 nan 0.000 0.461 217 H N 5.998 124.695 119.070 -0.622 0.000 2.761 217 H HA 0.346 4.888 4.556 -0.023 0.000 0.284 217 H C 0.410 175.214 175.328 -0.875 0.000 1.105 217 H CA 0.073 55.816 56.048 -0.509 0.000 1.352 217 H CB 0.826 30.461 29.762 -0.212 0.000 1.423 217 H HN 0.910 nan 8.280 nan 0.000 0.464 218 G N 2.773 111.226 108.800 -0.578 0.000 3.310 218 G HA2 0.371 4.317 3.960 -0.023 0.000 0.176 218 G HA3 0.371 4.317 3.960 -0.023 0.000 0.176 218 G C 0.103 174.919 174.900 -0.140 0.000 1.307 218 G CA -0.674 44.197 45.100 -0.381 0.000 0.935 218 G HN 0.402 nan 8.290 nan 0.000 0.628 219 L N 1.072 122.260 121.223 -0.059 0.000 2.439 219 L HA 0.412 4.738 4.340 -0.023 0.000 0.261 219 L C 0.844 177.698 176.870 -0.028 0.000 1.153 219 L CA -0.572 54.247 54.840 -0.035 0.000 0.808 219 L CB 1.431 43.475 42.059 -0.026 0.000 1.126 219 L HN 0.567 nan 8.230 nan 0.000 0.460 220 S N -0.999 114.696 115.700 -0.009 0.000 2.713 220 S HA 0.178 4.634 4.470 -0.023 0.000 0.283 220 S C 0.649 175.251 174.600 0.004 0.000 1.161 220 S CA -0.792 57.407 58.200 -0.003 0.000 0.999 220 S CB 1.665 64.867 63.200 0.003 0.000 1.039 220 S HN 0.714 nan 8.310 nan 0.000 0.548 221 E N 0.821 121.024 120.200 0.004 0.000 2.209 221 E HA -0.230 4.106 4.350 -0.023 0.000 0.196 221 E C 1.775 178.389 176.600 0.024 0.000 0.993 221 E CA 1.500 57.907 56.400 0.011 0.000 0.819 221 E CB -0.144 29.561 29.700 0.008 0.000 0.745 221 E HN 0.877 nan 8.360 nan 0.000 0.477 222 E N 0.303 120.515 120.200 0.021 0.000 2.274 222 E HA -0.101 4.235 4.350 -0.023 0.000 0.194 222 E C -0.043 176.581 176.600 0.040 0.000 0.996 222 E CA 0.425 56.840 56.400 0.025 0.000 0.840 222 E CB -0.044 29.665 29.700 0.016 0.000 0.772 222 E HN 0.120 nan 8.360 nan 0.000 0.491 223 D N 2.345 122.775 120.400 0.050 0.000 2.390 223 D HA 0.087 4.713 4.640 -0.023 0.000 0.249 223 D C -0.389 175.984 176.300 0.122 0.000 1.144 223 D CA 0.175 54.222 54.000 0.079 0.000 0.880 223 D CB 1.075 41.925 40.800 0.084 0.000 1.182 223 D HN 0.082 nan 8.370 nan 0.000 0.451 224 K N 2.050 122.525 120.400 0.126 0.000 2.298 224 K HA 0.207 4.513 4.320 -0.023 0.000 0.280 224 K C -0.221 176.528 176.600 0.247 0.000 1.032 224 K CA -0.299 56.073 56.287 0.141 0.000 0.958 224 K CB 1.752 34.297 32.500 0.076 0.000 0.978 224 K HN 0.454 nan 8.250 nan 0.000 0.472 225 W N 4.952 126.259 121.300 0.011 0.000 3.097 225 W HA 0.288 4.934 4.660 -0.024 0.000 0.335 225 W C -2.608 173.916 176.519 0.009 0.000 1.114 225 W CA -1.960 55.392 57.345 0.012 0.000 1.231 225 W CB 1.471 30.942 29.460 0.018 0.000 1.388 225 W HN 0.454 nan 8.180 nan 0.000 0.485 226 P HA 0.167 nan 4.420 nan 0.000 0.274 226 P C -0.724 176.461 177.300 -0.190 0.000 1.231 226 P CA 0.036 62.949 63.100 -0.312 0.000 0.790 226 P CB 0.943 32.404 31.700 -0.398 0.000 0.951 227 E N -0.068 120.103 120.200 -0.048 0.000 2.383 227 E HA 0.337 4.673 4.350 -0.023 0.000 0.264 227 E C 0.863 177.472 176.600 0.014 0.000 1.050 227 E CA 0.751 57.170 56.400 0.032 0.000 0.896 227 E CB 0.039 29.756 29.700 0.028 0.000 0.982 227 E HN 0.688 nan 8.360 nan 0.000 0.424 228 G N 2.580 111.422 108.800 0.070 0.000 2.981 228 G HA2 -0.232 3.714 3.960 -0.023 0.000 0.198 228 G HA3 -0.232 3.714 3.960 -0.023 0.000 0.198 228 G C 0.113 175.085 174.900 0.120 0.000 1.806 228 G CA 0.008 45.144 45.100 0.061 0.000 1.374 228 G HN 0.646 nan 8.290 nan 0.000 0.555 229 S N 3.923 119.740 115.700 0.196 0.000 2.562 229 S HA 0.642 5.098 4.470 -0.023 0.000 0.275 229 S C -2.217 172.664 174.600 0.468 0.000 1.281 229 S CA -0.758 57.639 58.200 0.329 0.000 1.045 229 S CB 1.297 64.756 63.200 0.433 0.000 0.962 229 S HN 0.441 nan 8.310 nan 0.000 0.503 230 P HA 0.144 nan 4.420 nan 0.000 0.271 230 P C -0.863 176.288 177.300 -0.247 0.000 1.216 230 P CA -0.386 62.745 63.100 0.052 0.000 0.776 230 P CB 0.374 32.072 31.700 -0.003 0.000 0.881 231 K N 4.010 124.111 120.400 -0.498 0.000 2.412 231 K HA 0.122 4.428 4.320 -0.023 0.000 0.281 231 K C -1.887 174.332 176.600 -0.636 0.000 1.027 231 K CA -1.471 54.195 56.287 -1.036 0.000 0.989 231 K CB -0.020 32.131 32.500 -0.582 0.000 0.935 231 K HN 0.277 nan 8.250 nan 0.000 0.475 232 P HA 0.024 nan 4.420 nan 0.000 0.220 232 P C -0.289 176.970 177.300 -0.068 0.000 1.806 232 P CA -0.379 62.557 63.100 -0.272 0.000 0.976 232 P CB -0.148 31.431 31.700 -0.201 0.000 1.952 233 V N -1.302 118.558 119.914 -0.090 0.000 3.441 233 V HA 0.304 4.410 4.120 -0.023 0.000 0.300 233 V C 0.607 176.729 176.094 0.047 0.000 1.091 233 V CA -0.330 61.950 62.300 -0.035 0.000 1.099 233 V CB -0.553 31.236 31.823 -0.057 0.000 1.138 233 V HN 0.132 nan 8.190 nan 0.000 0.471 234 T N 3.772 118.322 114.554 -0.007 0.000 2.829 234 T HA 0.373 4.709 4.350 -0.023 0.000 0.293 234 T C -0.034 174.657 174.700 -0.015 0.000 0.970 234 T CA 0.277 62.355 62.100 -0.036 0.000 1.168 234 T CB -0.502 68.338 68.868 -0.045 0.000 0.911 234 T HN 0.997 nan 8.240 nan 0.000 0.535 235 Q N 2.438 122.244 119.800 0.009 0.000 2.435 235 Q HA 0.472 4.798 4.340 -0.023 0.000 0.282 235 Q C -1.653 174.325 176.000 -0.037 0.000 1.020 235 Q CA -1.250 54.547 55.803 -0.010 0.000 0.820 235 Q CB 1.379 30.120 28.738 0.004 0.000 1.436 235 Q HN 0.266 nan 8.270 nan 0.000 0.395 236 N N 1.357 120.018 118.700 -0.065 0.000 2.421 236 N HA 0.585 5.311 4.740 -0.023 0.000 0.285 236 N C -1.168 174.291 175.510 -0.085 0.000 1.027 236 N CA -0.250 52.750 53.050 -0.084 0.000 0.918 236 N CB 1.221 39.647 38.487 -0.102 0.000 1.152 236 N HN 0.548 nan 8.380 nan 0.000 0.485 237 I N 0.823 121.337 120.570 -0.093 0.000 2.466 237 I HA 0.325 4.481 4.170 -0.023 0.000 0.289 237 I C -0.268 175.791 176.117 -0.096 0.000 1.026 237 I CA -0.375 60.871 61.300 -0.090 0.000 1.078 237 I CB 1.671 39.614 38.000 -0.096 0.000 1.249 237 I HN 0.243 nan 8.210 nan 0.000 0.429 238 S N 3.636 119.286 115.700 -0.084 0.000 2.638 238 S HA 0.920 5.376 4.470 -0.023 0.000 0.302 238 S C -0.721 173.849 174.600 -0.049 0.000 1.096 238 S CA -0.746 57.402 58.200 -0.087 0.000 0.953 238 S CB 2.224 65.362 63.200 -0.103 0.000 1.107 238 S HN 0.709 nan 8.310 nan 0.000 0.503 239 A N 1.683 124.475 122.820 -0.047 0.000 2.449 239 A HA 0.775 5.081 4.320 -0.023 0.000 0.302 239 A C -0.988 176.612 177.584 0.026 0.000 1.048 239 A CA -0.807 51.230 52.037 0.001 0.000 0.708 239 A CB 1.214 20.211 19.000 -0.004 0.000 1.274 239 A HN 0.828 nan 8.150 nan 0.000 0.410 240 E N 0.892 121.144 120.200 0.086 0.000 2.367 240 E HA 0.814 5.150 4.350 -0.023 0.000 0.273 240 E C -0.750 175.944 176.600 0.156 0.000 0.903 240 E CA -0.988 55.458 56.400 0.075 0.000 0.764 240 E CB 2.268 32.004 29.700 0.060 0.000 1.252 240 E HN 1.178 nan 8.360 nan 0.000 0.446 241 A N 1.921 124.815 122.820 0.124 0.000 2.556 241 A HA 0.650 4.956 4.320 -0.023 0.000 0.294 241 A C -1.687 176.065 177.584 0.280 0.000 1.091 241 A CA -0.817 51.432 52.037 0.354 0.000 0.704 241 A CB 1.373 20.647 19.000 0.456 0.000 1.300 241 A HN 0.636 nan 8.150 nan 0.000 0.406 242 W N 0.327 121.814 121.300 0.312 0.000 2.736 242 W HA 0.554 5.200 4.660 -0.023 0.000 0.355 242 W C 0.644 177.115 176.519 -0.080 0.000 1.102 242 W CA -0.565 56.890 57.345 0.183 0.000 1.164 242 W CB 1.904 31.387 29.460 0.038 0.000 1.422 242 W HN 1.117 nan 8.180 nan 0.000 0.572 243 G N 1.621 110.458 108.800 0.061 0.000 2.441 243 G HA2 0.441 4.387 3.960 -0.023 0.000 0.243 243 G HA3 0.441 4.387 3.960 -0.023 0.000 0.243 243 G C -0.528 174.148 174.900 -0.374 0.000 1.281 243 G CA -0.374 44.496 45.100 -0.383 0.000 0.854 243 G HN 0.377 nan 8.290 nan 0.000 0.560 244 R N 1.111 121.252 120.500 -0.598 0.000 2.725 244 R HA 0.625 4.951 4.340 -0.023 0.000 0.277 244 R C 0.134 176.384 176.300 -0.085 0.000 0.987 244 R CA -0.781 55.177 56.100 -0.237 0.000 0.901 244 R CB 1.848 32.083 30.300 -0.109 0.000 1.207 244 R HN 0.671 nan 8.270 nan 0.000 0.463 245 A N 0.000 122.795 122.820 -0.042 0.000 2.254 245 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 245 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 245 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486