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 3jvu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDITELLAFS AKQGASDLHL SAGLPPMIRV DGDVRRINLP PLEHKQVHAL DATA SEQUENCE IYDIMNDKQR KDFEEFLETD FSFEVPGVAR FRVNAFNQNR GAGAVFRTIP DATA SEQUENCE SKVLTMEELG MGEVFKRVSD VPRGLVLVTG PTGSGKSTTL AAMLDYLNNT DATA SEQUENCE KYHHILTIED PIEFVHESKK CLVNQREVHR DTLGFSEALR SALREDPDII DATA SEQUENCE LVGEMRDLET IRLALTAAET GHLVFGTLHT TSAAKTIDRV VDVFPAEEKA DATA SEQUENCE MVRSMLSESL QSVISQTLIK KXXXGRVAAH EIMIGTPAIR NLIREDKVAQ DATA SEQUENCE MYSAIQTGGS LGMQTLDMCL KGLVAXXLIS RENAREKAKI PE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 D N 3.249 123.617 120.400 -0.053 0.000 2.525 2 D HA 0.402 5.042 4.640 0.000 0.000 0.249 2 D C 0.586 176.831 176.300 -0.092 0.000 1.072 2 D CA -0.754 53.209 54.000 -0.061 0.000 1.067 2 D CB 1.094 41.873 40.800 -0.034 0.000 1.282 2 D HN 0.845 nan 8.370 nan 0.000 0.587 3 I N -0.296 120.198 120.570 -0.126 0.000 2.614 3 I HA -0.230 3.940 4.170 0.000 0.000 0.258 3 I C 1.521 177.522 176.117 -0.192 0.000 1.189 3 I CA 1.077 62.242 61.300 -0.224 0.000 1.462 3 I CB 0.060 37.861 38.000 -0.331 0.000 1.092 3 I HN 0.373 nan 8.210 nan 0.000 0.442 4 T N 0.724 115.242 114.554 -0.061 0.000 2.643 4 T HA -0.204 4.147 4.350 0.000 0.000 0.264 4 T C 1.575 176.270 174.700 -0.008 0.000 1.045 4 T CA 1.860 63.969 62.100 0.016 0.000 1.155 4 T CB -0.223 68.695 68.868 0.082 0.000 0.863 4 T HN 0.450 nan 8.240 nan 0.000 0.420 5 E N 0.782 120.976 120.200 -0.010 0.000 2.086 5 E HA -0.183 4.167 4.350 0.000 0.000 0.205 5 E C 2.227 178.835 176.600 0.013 0.000 1.027 5 E CA 1.260 57.661 56.400 0.002 0.000 0.830 5 E CB -0.435 29.248 29.700 -0.027 0.000 0.751 5 E HN 0.388 nan 8.360 nan 0.000 0.456 6 L N 0.540 121.731 121.223 -0.054 0.000 1.955 6 L HA -0.260 4.081 4.340 0.000 0.000 0.213 6 L C 2.617 179.463 176.870 -0.040 0.000 1.072 6 L CA 1.222 56.030 54.840 -0.053 0.000 0.755 6 L CB -0.572 41.386 42.059 -0.168 0.000 0.888 6 L HN 0.219 nan 8.230 nan 0.000 0.432 7 L N -0.452 120.652 121.223 -0.198 0.000 1.997 7 L HA -0.300 4.040 4.340 0.000 0.000 0.216 7 L C 2.907 179.791 176.870 0.025 0.000 1.074 7 L CA 1.499 56.182 54.840 -0.261 0.000 0.763 7 L CB -0.893 40.884 42.059 -0.469 0.000 0.890 7 L HN 0.337 nan 8.230 nan 0.000 0.434 8 A N -0.106 122.761 122.820 0.078 0.000 1.892 8 A HA -0.315 4.005 4.320 0.000 0.000 0.218 8 A C 2.205 179.863 177.584 0.123 0.000 1.188 8 A CA 2.073 54.182 52.037 0.121 0.000 0.631 8 A CB -1.050 18.014 19.000 0.106 0.000 0.822 8 A HN 0.446 nan 8.150 nan 0.000 0.447 9 F N 1.095 121.043 119.950 -0.003 0.000 2.126 9 F HA -0.189 4.339 4.527 0.001 0.000 0.299 9 F C 2.600 178.406 175.800 0.009 0.000 1.096 9 F CA 1.827 59.825 58.000 -0.003 0.000 1.255 9 F CB -0.246 38.741 39.000 -0.023 0.000 0.997 9 F HN 0.220 nan 8.300 nan 0.000 0.479 10 S N 0.644 116.321 115.700 -0.039 0.000 2.369 10 S HA -0.345 4.126 4.470 0.000 0.000 0.225 10 S C 2.289 176.828 174.600 -0.102 0.000 1.043 10 S CA 1.582 59.732 58.200 -0.083 0.000 1.074 10 S CB -1.142 62.079 63.200 0.035 0.000 0.962 10 S HN 0.592 nan 8.310 nan 0.000 0.433 11 A N 1.458 124.283 122.820 0.008 0.000 1.859 11 A HA -0.223 4.097 4.320 0.000 0.000 0.217 11 A C 2.009 179.546 177.584 -0.077 0.000 1.198 11 A CA 2.140 54.183 52.037 0.009 0.000 0.629 11 A CB -0.747 18.294 19.000 0.068 0.000 0.830 11 A HN 0.504 nan 8.150 nan 0.000 0.446 12 K N -1.026 119.305 120.400 -0.115 0.000 2.286 12 K HA -0.190 4.130 4.320 0.000 0.000 0.203 12 K C 1.379 177.844 176.600 -0.224 0.000 1.045 12 K CA 1.460 57.660 56.287 -0.146 0.000 0.935 12 K CB -0.031 32.392 32.500 -0.129 0.000 0.737 12 K HN 0.456 nan 8.250 nan 0.000 0.460 13 Q N -1.107 118.499 119.800 -0.322 0.000 2.319 13 Q HA 0.086 4.426 4.340 0.000 0.000 0.202 13 Q C 0.904 176.814 176.000 -0.149 0.000 0.896 13 Q CA 0.807 56.428 55.803 -0.303 0.000 0.942 13 Q CB 1.096 29.557 28.738 -0.462 0.000 1.083 13 Q HN 0.524 nan 8.270 nan 0.000 0.510 14 G N 1.259 109.996 108.800 -0.105 0.000 2.160 14 G HA2 -0.305 3.655 3.960 0.000 0.000 0.251 14 G HA3 -0.305 3.655 3.960 0.000 0.000 0.251 14 G C 0.360 175.241 174.900 -0.032 0.000 1.008 14 G CA 0.280 45.348 45.100 -0.054 0.000 0.724 14 G HN 0.562 nan 8.290 nan 0.000 0.514 15 A N 0.203 123.002 122.820 -0.035 0.000 2.477 15 A HA 0.656 4.976 4.320 0.000 0.000 0.246 15 A C 1.653 179.262 177.584 0.041 0.000 1.078 15 A CA 1.179 53.221 52.037 0.008 0.000 0.770 15 A CB 0.373 19.381 19.000 0.014 0.000 1.011 15 A HN 1.706 nan 8.150 nan 0.000 0.494 16 S N 1.123 116.853 115.700 0.050 0.000 2.458 16 S HA 0.076 4.546 4.470 0.000 0.000 0.223 16 S C 0.212 174.864 174.600 0.086 0.000 1.019 16 S CA 0.681 58.913 58.200 0.054 0.000 0.937 16 S CB -0.019 63.207 63.200 0.043 0.000 0.788 16 S HN 0.706 nan 8.310 nan 0.000 0.511 17 D N 0.538 120.998 120.400 0.100 0.000 2.756 17 D HA 0.446 5.086 4.640 0.000 0.000 0.226 17 D C -1.710 174.642 176.300 0.087 0.000 1.186 17 D CA -0.533 53.520 54.000 0.090 0.000 0.845 17 D CB 2.311 43.144 40.800 0.055 0.000 1.610 17 D HN 0.197 nan 8.370 nan 0.000 0.465 18 L N 1.813 123.062 121.223 0.042 0.000 2.307 18 L HA 0.341 4.681 4.340 0.000 0.000 0.284 18 L C -1.061 175.798 176.870 -0.018 0.000 1.023 18 L CA -0.220 54.625 54.840 0.009 0.000 0.810 18 L CB 1.168 43.138 42.059 -0.149 0.000 1.231 18 L HN 0.326 nan 8.230 nan 0.000 0.423 19 H N 5.730 124.865 119.070 0.107 0.000 2.481 19 H HA 0.463 5.019 4.556 0.000 0.000 0.333 19 H C -1.209 174.177 175.328 0.097 0.000 1.066 19 H CA -0.676 55.455 56.048 0.138 0.000 1.209 19 H CB 2.080 31.913 29.762 0.119 0.000 1.445 19 H HN 0.369 nan 8.280 nan 0.000 0.488 20 L N 2.143 123.492 121.223 0.211 0.000 2.313 20 L HA 0.278 4.618 4.340 0.000 0.000 0.283 20 L C 0.213 177.141 176.870 0.097 0.000 1.013 20 L CA -0.175 54.731 54.840 0.111 0.000 0.816 20 L CB 1.656 43.757 42.059 0.071 0.000 1.236 20 L HN 0.463 nan 8.230 nan 0.000 0.419 21 S N 2.452 118.200 115.700 0.080 0.000 2.776 21 S HA 0.732 5.202 4.470 0.000 0.000 0.284 21 S C -0.294 174.342 174.600 0.059 0.000 1.160 21 S CA -0.613 57.630 58.200 0.072 0.000 1.051 21 S CB 0.990 64.263 63.200 0.121 0.000 1.037 21 S HN 0.798 nan 8.310 nan 0.000 0.485 22 A N 2.809 125.665 122.820 0.060 0.000 2.583 22 A HA 0.438 4.759 4.320 0.000 0.000 0.249 22 A C 1.540 179.170 177.584 0.078 0.000 1.035 22 A CA 1.042 53.134 52.037 0.092 0.000 0.777 22 A CB -1.041 18.071 19.000 0.187 0.000 0.942 22 A HN 2.123 nan 8.150 nan 0.000 0.516 23 G N 1.131 109.968 108.800 0.061 0.000 2.231 23 G HA2 -0.118 3.842 3.960 0.000 0.000 0.206 23 G HA3 -0.118 3.842 3.960 0.000 0.000 0.206 23 G C -0.131 174.792 174.900 0.038 0.000 0.996 23 G CA 0.088 45.217 45.100 0.048 0.000 0.645 23 G HN 1.075 nan 8.290 nan 0.000 0.498 24 L N 1.451 122.697 121.223 0.039 0.000 2.393 24 L HA 0.597 4.937 4.340 0.000 0.000 0.260 24 L C -2.210 174.676 176.870 0.028 0.000 1.002 24 L CA -2.592 52.267 54.840 0.032 0.000 0.818 24 L CB 2.689 44.771 42.059 0.038 0.000 1.369 24 L HN -0.123 nan 8.230 nan 0.000 0.412 25 P HA 0.089 nan 4.420 nan 0.000 0.268 25 P C -2.650 174.665 177.300 0.024 0.000 1.208 25 P CA -1.052 62.055 63.100 0.012 0.000 0.777 25 P CB -0.523 31.181 31.700 0.007 0.000 0.875 26 P HA 0.049 nan 4.420 nan 0.000 0.265 26 P C -0.425 176.912 177.300 0.062 0.000 1.187 26 P CA 0.924 64.042 63.100 0.031 0.000 0.766 26 P CB 0.256 31.952 31.700 -0.007 0.000 0.820 27 M N 2.648 122.309 119.600 0.102 0.000 2.572 27 M HA 0.599 5.079 4.480 0.000 0.000 0.299 27 M C 0.064 176.459 176.300 0.157 0.000 1.205 27 M CA -0.987 54.382 55.300 0.114 0.000 0.876 27 M CB 2.490 35.146 32.600 0.092 0.000 1.728 27 M HN 0.220 nan 8.290 nan 0.000 0.458 28 I N -1.276 119.377 120.570 0.138 0.000 2.785 28 I HA 0.717 4.887 4.170 0.000 0.000 0.302 28 I C -0.935 175.263 176.117 0.134 0.000 1.069 28 I CA -0.971 60.414 61.300 0.142 0.000 1.045 28 I CB 2.151 40.207 38.000 0.094 0.000 1.236 28 I HN 0.777 nan 8.210 nan 0.000 0.429 29 R N 3.811 124.403 120.500 0.153 0.000 2.229 29 R HA 0.720 5.060 4.340 0.000 0.000 0.328 29 R C -1.709 174.633 176.300 0.069 0.000 1.009 29 R CA -0.411 55.757 56.100 0.113 0.000 0.864 29 R CB 1.442 31.829 30.300 0.145 0.000 1.085 29 R HN 0.684 nan 8.270 nan 0.000 0.453 30 V N 4.704 124.645 119.914 0.045 0.000 2.638 30 V HA 0.166 4.287 4.120 0.000 0.000 0.306 30 V C -0.478 175.628 176.094 0.019 0.000 1.052 30 V CA -0.690 61.624 62.300 0.024 0.000 0.885 30 V CB 1.912 33.740 31.823 0.008 0.000 0.999 30 V HN 0.958 nan 8.190 nan 0.000 0.424 31 D N 3.931 124.339 120.400 0.014 0.000 2.792 31 D HA -0.214 4.426 4.640 0.000 0.000 0.231 31 D C 1.325 177.634 176.300 0.015 0.000 1.160 31 D CA 1.974 55.981 54.000 0.012 0.000 0.697 31 D CB -1.000 39.804 40.800 0.007 0.000 1.070 31 D HN 1.462 nan 8.370 nan 0.000 0.426 32 G N -0.964 107.850 108.800 0.023 0.000 2.241 32 G HA2 -0.297 3.664 3.960 0.000 0.000 0.244 32 G HA3 -0.297 3.664 3.960 0.000 0.000 0.244 32 G C -0.004 174.910 174.900 0.024 0.000 0.998 32 G CA 0.339 45.453 45.100 0.024 0.000 0.621 32 G HN 0.444 nan 8.290 nan 0.000 0.519 33 D N 0.002 120.416 120.400 0.023 0.000 2.225 33 D HA 0.594 5.235 4.640 0.000 0.000 0.249 33 D C 0.037 176.354 176.300 0.029 0.000 1.052 33 D CA -0.235 53.777 54.000 0.020 0.000 0.909 33 D CB 2.029 42.839 40.800 0.016 0.000 1.186 33 D HN 0.138 nan 8.370 nan 0.000 0.431 34 V N 2.932 122.856 119.914 0.018 0.000 2.417 34 V HA 0.482 4.602 4.120 0.000 0.000 0.291 34 V C -0.094 176.012 176.094 0.020 0.000 1.024 34 V CA -0.379 61.934 62.300 0.021 0.000 0.861 34 V CB 1.015 32.816 31.823 -0.037 0.000 0.985 34 V HN 0.391 nan 8.190 nan 0.000 0.436 35 R N 3.886 124.412 120.500 0.042 0.000 2.626 35 R HA 0.535 4.875 4.340 0.000 0.000 0.274 35 R C -0.810 175.524 176.300 0.057 0.000 1.031 35 R CA -1.035 55.090 56.100 0.041 0.000 0.898 35 R CB 2.659 32.982 30.300 0.039 0.000 1.222 35 R HN 0.636 nan 8.270 nan 0.000 0.455 36 R N 1.928 122.455 120.500 0.046 0.000 2.590 36 R HA 0.200 4.540 4.340 0.000 0.000 0.274 36 R C 0.301 176.638 176.300 0.061 0.000 1.061 36 R CA 0.140 56.268 56.100 0.048 0.000 1.081 36 R CB 0.333 30.652 30.300 0.031 0.000 0.984 36 R HN 0.391 nan 8.270 nan 0.000 0.448 37 I N 1.679 122.287 120.570 0.064 0.000 2.662 37 I HA -0.019 4.151 4.170 0.000 0.000 0.291 37 I C 0.859 176.981 176.117 0.008 0.000 1.046 37 I CA -0.444 60.896 61.300 0.066 0.000 1.361 37 I CB 0.710 38.743 38.000 0.056 0.000 1.429 37 I HN 0.519 nan 8.210 nan 0.000 0.558 38 N N 6.114 124.805 118.700 -0.014 0.000 3.103 38 N HA 0.262 5.002 4.740 0.000 0.000 0.305 38 N C -1.187 174.286 175.510 -0.061 0.000 1.232 38 N CA 0.337 53.370 53.050 -0.030 0.000 1.190 38 N CB -0.614 37.858 38.487 -0.025 0.000 1.461 38 N HN 0.393 nan 8.380 nan 0.000 0.538 39 L N 0.876 122.069 121.223 -0.050 0.000 2.376 39 L HA 0.609 4.949 4.340 0.000 0.000 0.258 39 L C -2.221 174.629 176.870 -0.033 0.000 1.013 39 L CA -2.228 52.577 54.840 -0.057 0.000 0.822 39 L CB 2.047 44.060 42.059 -0.077 0.000 1.388 39 L HN 0.085 nan 8.230 nan 0.000 0.413 40 P HA 0.203 nan 4.420 nan 0.000 0.272 40 P C -2.565 174.727 177.300 -0.013 0.000 1.223 40 P CA -1.048 62.040 63.100 -0.019 0.000 0.784 40 P CB -0.258 31.430 31.700 -0.020 0.000 0.923 41 P HA 0.074 nan 4.420 nan 0.000 0.267 41 P C -0.594 176.709 177.300 0.004 0.000 1.200 41 P CA 0.399 63.502 63.100 0.005 0.000 0.772 41 P CB 0.343 32.050 31.700 0.011 0.000 0.855 42 L N 2.877 124.105 121.223 0.009 0.000 2.257 42 L HA 0.242 4.582 4.340 0.000 0.000 0.290 42 L C 1.032 177.917 176.870 0.025 0.000 1.044 42 L CA -0.400 54.444 54.840 0.007 0.000 0.810 42 L CB 0.333 42.390 42.059 -0.004 0.000 1.193 42 L HN 0.383 nan 8.230 nan 0.000 0.425 43 E N 0.775 120.991 120.200 0.027 0.000 2.409 43 E HA -0.079 4.271 4.350 0.000 0.000 0.257 43 E C 0.581 177.227 176.600 0.076 0.000 1.150 43 E CA -0.137 56.296 56.400 0.054 0.000 0.942 43 E CB 0.959 30.686 29.700 0.046 0.000 0.979 43 E HN 0.445 nan 8.360 nan 0.000 0.447 44 H N 2.489 121.573 119.070 0.025 0.000 2.252 44 H HA -0.201 4.355 4.556 0.000 0.000 0.292 44 H C 1.430 176.796 175.328 0.064 0.000 1.082 44 H CA 2.455 58.526 56.048 0.039 0.000 1.229 44 H CB 0.187 29.964 29.762 0.025 0.000 1.353 44 H HN 0.403 nan 8.280 nan 0.000 0.488 45 K N -0.137 120.229 120.400 -0.056 0.000 2.071 45 K HA -0.320 4.000 4.320 0.000 0.000 0.217 45 K C 2.412 178.976 176.600 -0.060 0.000 1.054 45 K CA 2.340 58.577 56.287 -0.083 0.000 0.937 45 K CB -0.305 32.199 32.500 0.006 0.000 0.719 45 K HN 0.576 nan 8.250 nan 0.000 0.454 46 Q N 0.248 120.027 119.800 -0.035 0.000 2.002 46 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 46 Q C 2.380 178.355 176.000 -0.040 0.000 0.988 46 Q CA 2.008 57.795 55.803 -0.027 0.000 0.843 46 Q CB -0.492 28.234 28.738 -0.021 0.000 0.908 46 Q HN 0.402 nan 8.270 nan 0.000 0.420 47 V N -0.759 119.122 119.914 -0.055 0.000 2.332 47 V HA -0.297 3.823 4.120 0.000 0.000 0.248 47 V C 2.268 178.312 176.094 -0.084 0.000 1.055 47 V CA 2.352 64.612 62.300 -0.066 0.000 1.038 47 V CB -0.881 30.912 31.823 -0.050 0.000 0.651 47 V HN 0.500 nan 8.190 nan 0.000 0.450 48 H N 0.996 119.941 119.070 -0.209 0.000 2.387 48 H HA -0.076 4.480 4.556 0.001 0.000 0.299 48 H C 2.215 177.605 175.328 0.104 0.000 1.090 48 H CA 2.075 58.055 56.048 -0.114 0.000 1.332 48 H CB -0.122 29.562 29.762 -0.129 0.000 1.386 48 H HN 0.584 nan 8.280 nan 0.000 0.516 49 A N 1.698 124.594 122.820 0.127 0.000 1.829 49 A HA -0.169 4.151 4.320 0.000 0.000 0.216 49 A C 2.874 180.448 177.584 -0.016 0.000 1.207 49 A CA 1.611 53.692 52.037 0.072 0.000 0.622 49 A CB -1.267 17.752 19.000 0.032 0.000 0.846 49 A HN 0.437 nan 8.150 nan 0.000 0.447 50 L N -0.583 120.607 121.223 -0.055 0.000 2.054 50 L HA -0.319 4.021 4.340 0.000 0.000 0.220 50 L C 2.584 179.372 176.870 -0.136 0.000 1.081 50 L CA 1.943 56.727 54.840 -0.094 0.000 0.780 50 L CB -0.641 41.357 42.059 -0.102 0.000 0.893 50 L HN 0.484 nan 8.230 nan 0.000 0.438 51 I N -1.859 118.587 120.570 -0.206 0.000 2.110 51 I HA -0.328 3.842 4.170 0.000 0.000 0.236 51 I C 2.438 178.328 176.117 -0.378 0.000 1.068 51 I CA 1.584 62.682 61.300 -0.337 0.000 1.333 51 I CB -0.519 37.124 38.000 -0.595 0.000 1.054 51 I HN 0.112 nan 8.210 nan 0.000 0.402 52 Y N 1.188 121.242 120.300 -0.410 0.000 2.241 52 Y HA -0.297 4.254 4.550 0.001 0.000 0.286 52 Y C 2.334 178.101 175.900 -0.222 0.000 1.166 52 Y CA 1.375 59.264 58.100 -0.352 0.000 1.203 52 Y CB -0.742 37.499 38.460 -0.365 0.000 0.977 52 Y HN 0.268 nan 8.280 nan 0.000 0.529 53 D N 0.381 120.764 120.400 -0.028 0.000 2.271 53 D HA -0.161 4.479 4.640 0.000 0.000 0.207 53 D C 1.630 177.906 176.300 -0.039 0.000 0.983 53 D CA 1.751 55.734 54.000 -0.028 0.000 0.878 53 D CB -0.199 40.580 40.800 -0.035 0.000 0.920 53 D HN 0.611 nan 8.370 nan 0.000 0.479 54 I N -3.920 116.589 120.570 -0.102 0.000 4.154 54 I HA 0.230 4.400 4.170 0.000 0.000 0.334 54 I C 0.435 176.470 176.117 -0.137 0.000 1.371 54 I CA -0.296 60.959 61.300 -0.074 0.000 1.110 54 I CB 0.172 37.975 38.000 -0.328 0.000 1.085 54 I HN -0.279 nan 8.210 nan 0.000 0.398 55 M N 2.118 121.568 119.600 -0.250 0.000 2.573 55 M HA 0.380 4.860 4.480 0.000 0.000 0.309 55 M C -0.371 175.797 176.300 -0.220 0.000 1.202 55 M CA -0.632 54.408 55.300 -0.433 0.000 0.975 55 M CB 1.283 33.574 32.600 -0.516 0.000 1.600 55 M HN 0.211 nan 8.290 nan 0.000 0.479 56 N N -0.681 117.883 118.700 -0.226 0.000 2.592 56 N HA 0.322 5.062 4.740 0.000 0.000 0.292 56 N C -0.376 175.095 175.510 -0.066 0.000 1.260 56 N CA -0.676 52.313 53.050 -0.103 0.000 0.910 56 N CB 0.224 38.664 38.487 -0.078 0.000 1.257 56 N HN 0.432 nan 8.380 nan 0.000 0.569 57 D N 0.254 120.642 120.400 -0.021 0.000 2.156 57 D HA -0.226 4.415 4.640 0.000 0.000 0.190 57 D C 1.398 177.709 176.300 0.019 0.000 0.998 57 D CA 1.837 55.843 54.000 0.011 0.000 0.842 57 D CB -0.254 40.556 40.800 0.017 0.000 0.974 57 D HN 0.675 nan 8.370 nan 0.000 0.447 58 K N 0.123 120.530 120.400 0.012 0.000 2.030 58 K HA -0.300 4.020 4.320 0.000 0.000 0.222 58 K C 2.261 178.875 176.600 0.024 0.000 1.056 58 K CA 2.109 58.413 56.287 0.029 0.000 0.957 58 K CB -0.168 32.346 32.500 0.022 0.000 0.727 58 K HN 0.211 nan 8.250 nan 0.000 0.452 59 Q N -0.224 119.548 119.800 -0.047 0.000 2.077 59 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 59 Q C 2.258 178.256 176.000 -0.004 0.000 0.989 59 Q CA 1.848 57.596 55.803 -0.091 0.000 0.853 59 Q CB -0.224 28.299 28.738 -0.359 0.000 0.907 59 Q HN 0.290 nan 8.270 nan 0.000 0.418 60 R N 0.833 121.333 120.500 0.000 0.000 2.091 60 R HA -0.132 4.208 4.340 0.000 0.000 0.238 60 R C 2.233 178.667 176.300 0.224 0.000 1.136 60 R CA 1.438 57.621 56.100 0.138 0.000 0.959 60 R CB -0.155 30.250 30.300 0.174 0.000 0.856 60 R HN 0.225 nan 8.270 nan 0.000 0.437 61 K N 0.298 120.793 120.400 0.157 0.000 2.026 61 K HA -0.137 4.184 4.320 0.000 0.000 0.208 61 K C 1.697 178.433 176.600 0.228 0.000 1.048 61 K CA 1.627 58.014 56.287 0.166 0.000 0.929 61 K CB -0.099 32.478 32.500 0.127 0.000 0.713 61 K HN 0.155 nan 8.250 nan 0.000 0.439 62 D N 0.837 121.389 120.400 0.254 0.000 2.088 62 D HA -0.204 4.436 4.640 0.000 0.000 0.191 62 D C 1.723 178.257 176.300 0.388 0.000 0.992 62 D CA 1.074 55.308 54.000 0.391 0.000 0.831 62 D CB -0.684 40.189 40.800 0.121 0.000 0.973 62 D HN 0.081 nan 8.370 nan 0.000 0.447 63 F N 2.004 122.038 119.950 0.139 0.000 2.082 63 F HA -0.301 4.226 4.527 0.000 0.000 0.298 63 F C 2.245 178.132 175.800 0.145 0.000 1.091 63 F CA 1.804 59.870 58.000 0.111 0.000 1.230 63 F CB 0.152 39.157 39.000 0.009 0.000 0.983 63 F HN -0.097 nan 8.300 nan 0.000 0.485 64 E N 0.064 120.385 120.200 0.202 0.000 2.047 64 E HA -0.205 4.145 4.350 0.000 0.000 0.191 64 E C 2.205 178.780 176.600 -0.040 0.000 0.987 64 E CA 1.532 57.992 56.400 0.101 0.000 0.799 64 E CB -0.458 29.352 29.700 0.183 0.000 0.752 64 E HN 0.640 nan 8.360 nan 0.000 0.449 65 E N -0.507 119.669 120.200 -0.040 0.000 2.072 65 E HA -0.063 4.288 4.350 0.000 0.000 0.190 65 E C 1.120 177.407 176.600 -0.523 0.000 0.982 65 E CA 0.727 56.922 56.400 -0.342 0.000 0.803 65 E CB 0.081 29.461 29.700 -0.534 0.000 0.755 65 E HN 0.203 nan 8.360 nan 0.000 0.453 66 F N -0.322 119.598 119.950 -0.051 0.000 2.683 66 F HA 0.291 4.818 4.527 0.001 0.000 0.306 66 F C 0.747 176.487 175.800 -0.100 0.000 1.102 66 F CA -0.130 57.838 58.000 -0.053 0.000 1.244 66 F CB 0.376 39.360 39.000 -0.027 0.000 1.029 66 F HN -0.112 nan 8.300 nan 0.000 0.545 67 L N -0.031 121.141 121.223 -0.084 0.000 4.914 67 L HA -0.326 4.015 4.340 0.000 0.000 0.443 67 L C 0.054 176.774 176.870 -0.251 0.000 1.095 67 L CA 1.481 56.161 54.840 -0.267 0.000 0.975 67 L CB -1.942 40.044 42.059 -0.121 0.000 1.914 67 L HN 0.503 nan 8.230 nan 0.000 0.837 68 E N -1.737 118.450 120.200 -0.021 0.000 2.407 68 E HA 0.723 5.074 4.350 0.000 0.000 0.279 68 E C -0.642 176.077 176.600 0.198 0.000 1.012 68 E CA -0.424 56.075 56.400 0.166 0.000 0.800 68 E CB 2.760 32.565 29.700 0.176 0.000 1.276 68 E HN -0.063 nan 8.360 nan 0.000 0.452 69 T N 0.095 114.793 114.554 0.240 0.000 2.830 69 T HA 0.295 4.645 4.350 0.000 0.000 0.322 69 T C -2.032 172.727 174.700 0.098 0.000 1.501 69 T CA -0.646 61.519 62.100 0.109 0.000 1.036 69 T CB 1.706 70.665 68.868 0.151 0.000 1.379 69 T HN 0.508 nan 8.240 nan 0.000 0.493 70 D N 1.587 122.008 120.400 0.034 0.000 2.433 70 D HA 0.795 5.436 4.640 0.000 0.000 0.236 70 D C -0.742 175.661 176.300 0.172 0.000 1.026 70 D CA 0.030 54.040 54.000 0.017 0.000 0.884 70 D CB 1.968 42.773 40.800 0.009 0.000 1.384 70 D HN 0.558 nan 8.370 nan 0.000 0.477 71 F N -1.737 118.198 119.950 -0.025 0.000 2.799 71 F HA 0.391 4.918 4.527 0.001 0.000 0.316 71 F C -1.061 174.759 175.800 0.033 0.000 1.155 71 F CA -1.141 56.866 58.000 0.011 0.000 0.916 71 F CB 0.661 39.663 39.000 0.002 0.000 1.294 71 F HN 0.190 nan 8.300 nan 0.000 0.447 72 S N 1.146 116.986 115.700 0.233 0.000 2.690 72 S HA 0.873 5.344 4.470 0.000 0.000 0.291 72 S C -1.328 173.532 174.600 0.433 0.000 1.138 72 S CA -0.537 57.767 58.200 0.172 0.000 1.013 72 S CB 2.159 65.429 63.200 0.118 0.000 1.053 72 S HN 1.268 nan 8.310 nan 0.000 0.539 73 F N 0.367 120.445 119.950 0.213 0.000 2.604 73 F HA 0.551 5.078 4.527 0.001 0.000 0.316 73 F C -0.977 174.999 175.800 0.293 0.000 1.136 73 F CA -0.520 57.657 58.000 0.294 0.000 0.989 73 F CB 1.665 40.889 39.000 0.374 0.000 1.258 73 F HN 0.887 nan 8.300 nan 0.000 0.451 74 E N 4.753 124.607 120.200 -0.576 0.000 2.183 74 E HA 0.614 4.964 4.350 0.000 0.000 0.271 74 E C -1.804 174.512 176.600 -0.473 0.000 0.919 74 E CA -0.864 55.333 56.400 -0.338 0.000 0.781 74 E CB 1.990 31.573 29.700 -0.195 0.000 1.140 74 E HN 0.535 nan 8.360 nan 0.000 0.402 75 V N 7.928 127.811 119.914 -0.051 0.000 2.318 75 V HA 0.174 4.294 4.120 0.000 0.000 0.271 75 V C -1.383 174.714 176.094 0.005 0.000 1.030 75 V CA -1.484 60.836 62.300 0.034 0.000 0.844 75 V CB 0.956 32.935 31.823 0.259 0.000 1.015 75 V HN 0.782 nan 8.190 nan 0.000 0.460 76 P HA -0.204 nan 4.420 nan 0.000 0.214 76 P C 1.552 178.844 177.300 -0.012 0.000 1.172 76 P CA 2.188 65.269 63.100 -0.030 0.000 0.925 76 P CB 0.201 31.888 31.700 -0.021 0.000 0.793 77 G N -1.208 107.595 108.800 0.005 0.000 2.448 77 G HA2 -0.027 3.933 3.960 0.000 0.000 0.218 77 G HA3 -0.027 3.933 3.960 0.000 0.000 0.218 77 G C 1.564 176.469 174.900 0.008 0.000 1.135 77 G CA 0.577 45.680 45.100 0.006 0.000 0.784 77 G HN 0.238 nan 8.290 nan 0.000 0.543 78 V N 0.057 119.986 119.914 0.026 0.000 2.423 78 V HA 0.641 4.762 4.120 0.000 0.000 0.233 78 V C 1.030 177.115 176.094 -0.014 0.000 1.067 78 V CA 1.346 63.669 62.300 0.038 0.000 1.073 78 V CB -0.214 31.677 31.823 0.113 0.000 0.715 78 V HN 0.590 nan 8.190 nan 0.000 0.485 79 A N -0.689 122.112 122.820 -0.031 0.000 2.544 79 A HA 0.661 4.981 4.320 0.000 0.000 0.291 79 A C -1.185 176.212 177.584 -0.312 0.000 1.055 79 A CA -0.859 51.044 52.037 -0.224 0.000 0.651 79 A CB 0.829 19.601 19.000 -0.379 0.000 1.296 79 A HN 0.283 nan 8.150 nan 0.000 0.431 80 R N -0.521 119.738 120.500 -0.402 0.000 2.536 80 R HA 0.770 5.110 4.340 0.000 0.000 0.279 80 R C -1.460 174.521 176.300 -0.532 0.000 1.001 80 R CA -0.159 55.777 56.100 -0.274 0.000 1.027 80 R CB 0.756 30.958 30.300 -0.163 0.000 1.096 80 R HN 0.492 nan 8.270 nan 0.000 0.502 81 F N -0.126 119.874 119.950 0.083 0.000 2.603 81 F HA 0.474 5.001 4.527 0.001 0.000 0.317 81 F C 0.281 176.087 175.800 0.010 0.000 1.066 81 F CA -1.177 56.881 58.000 0.097 0.000 0.941 81 F CB 1.756 40.921 39.000 0.276 0.000 1.291 81 F HN 0.114 nan 8.300 nan 0.000 0.472 82 R N 1.712 122.284 120.500 0.121 0.000 2.215 82 R HA 0.582 4.922 4.340 0.000 0.000 0.336 82 R C -1.519 174.624 176.300 -0.261 0.000 0.996 82 R CA -0.631 55.429 56.100 -0.066 0.000 0.847 82 R CB 1.493 31.758 30.300 -0.058 0.000 1.127 82 R HN 0.340 nan 8.270 nan 0.000 0.465 83 V N 3.936 123.511 119.914 -0.566 0.000 2.357 83 V HA 0.217 4.337 4.120 0.000 0.000 0.284 83 V C 0.014 175.611 176.094 -0.828 0.000 1.018 83 V CA -0.793 60.895 62.300 -1.019 0.000 0.841 83 V CB 1.432 32.203 31.823 -1.753 0.000 0.991 83 V HN 0.688 nan 8.190 nan 0.000 0.437 84 N N 3.849 122.237 118.700 -0.520 0.000 2.443 84 N HA 0.616 5.357 4.740 0.000 0.000 0.269 84 N C -0.641 174.829 175.510 -0.066 0.000 0.985 84 N CA -0.238 52.693 53.050 -0.199 0.000 0.921 84 N CB 2.182 40.639 38.487 -0.050 0.000 1.195 84 N HN 0.731 nan 8.380 nan 0.000 0.492 85 A N 3.264 126.102 122.820 0.031 0.000 2.312 85 A HA 0.760 5.081 4.320 0.000 0.000 0.326 85 A C -0.931 176.945 177.584 0.488 0.000 1.172 85 A CA -0.463 51.620 52.037 0.077 0.000 0.821 85 A CB 0.205 19.044 19.000 -0.268 0.000 1.166 85 A HN 0.683 nan 8.150 nan 0.000 0.493 86 F N -0.460 119.710 119.950 0.367 0.000 2.741 86 F HA 0.680 5.207 4.527 0.000 0.000 0.313 86 F C -1.055 174.896 175.800 0.252 0.000 1.153 86 F CA -1.372 56.786 58.000 0.264 0.000 0.931 86 F CB 1.001 40.076 39.000 0.124 0.000 1.335 86 F HN 0.438 nan 8.300 nan 0.000 0.460 87 N N 0.416 119.294 118.700 0.297 0.000 2.361 87 N HA 0.639 5.380 4.740 0.000 0.000 0.302 87 N C -1.461 174.237 175.510 0.314 0.000 1.074 87 N CA -0.745 52.416 53.050 0.186 0.000 0.850 87 N CB 1.983 40.519 38.487 0.082 0.000 1.228 87 N HN 0.693 nan 8.380 nan 0.000 0.491 88 Q N -0.126 119.808 119.800 0.224 0.000 2.668 88 Q HA 0.453 4.794 4.340 0.000 0.000 0.298 88 Q C 0.075 176.141 176.000 0.111 0.000 1.071 88 Q CA -0.911 55.028 55.803 0.225 0.000 0.789 88 Q CB 0.418 29.357 28.738 0.335 0.000 1.497 88 Q HN 0.365 nan 8.270 nan 0.000 0.460 89 N N -0.307 118.445 118.700 0.088 0.000 2.258 89 N HA -0.174 4.566 4.740 0.000 0.000 0.187 89 N C 1.012 176.539 175.510 0.027 0.000 1.012 89 N CA 1.671 54.747 53.050 0.044 0.000 0.870 89 N CB 0.187 38.698 38.487 0.039 0.000 0.977 89 N HN 0.528 nan 8.380 nan 0.000 0.434 90 R N -1.419 119.109 120.500 0.047 0.000 2.280 90 R HA 0.292 4.632 4.340 0.000 0.000 0.195 90 R C 0.639 176.956 176.300 0.027 0.000 0.935 90 R CA 0.462 56.583 56.100 0.035 0.000 1.033 90 R CB 0.539 30.872 30.300 0.055 0.000 0.964 90 R HN 0.279 nan 8.270 nan 0.000 0.489 91 G N -0.129 108.690 108.800 0.032 0.000 2.260 91 G HA2 0.130 4.090 3.960 0.000 0.000 0.250 91 G HA3 0.130 4.090 3.960 0.000 0.000 0.250 91 G C -1.351 173.660 174.900 0.185 0.000 1.340 91 G CA -0.518 44.610 45.100 0.048 0.000 1.056 91 G HN 0.221 nan 8.290 nan 0.000 0.471 92 A N -0.751 122.330 122.820 0.436 0.000 2.386 92 A HA 0.775 5.096 4.320 0.000 0.000 0.246 92 A C 0.800 178.319 177.584 -0.108 0.000 1.089 92 A CA 1.157 53.315 52.037 0.201 0.000 0.790 92 A CB 0.453 19.564 19.000 0.185 0.000 1.042 92 A HN 2.471 nan 8.150 nan 0.000 0.497 93 G N -1.362 107.153 108.800 -0.475 0.000 2.759 93 G HA2 0.742 4.703 3.960 0.000 0.000 0.297 93 G HA3 0.742 4.703 3.960 0.000 0.000 0.297 93 G C -0.979 173.318 174.900 -1.004 0.000 1.434 93 G CA 0.299 44.854 45.100 -0.909 0.000 0.980 93 G HN 1.784 nan 8.290 nan 0.000 0.531 94 A N 0.332 122.933 122.820 -0.366 0.000 2.520 94 A HA 0.864 5.184 4.320 0.000 0.000 0.298 94 A C -1.349 176.265 177.584 0.049 0.000 1.051 94 A CA -0.639 51.304 52.037 -0.157 0.000 0.690 94 A CB 2.101 20.987 19.000 -0.190 0.000 1.281 94 A HN 2.117 nan 8.150 nan 0.000 0.402 95 V N 2.418 122.298 119.914 -0.057 0.000 2.588 95 V HA 0.824 4.944 4.120 0.000 0.000 0.304 95 V C -1.778 174.144 176.094 -0.287 0.000 1.042 95 V CA -0.780 61.452 62.300 -0.115 0.000 0.877 95 V CB 1.207 32.967 31.823 -0.104 0.000 0.996 95 V HN 0.706 nan 8.190 nan 0.000 0.425 96 F N 6.233 126.053 119.950 -0.217 0.000 2.402 96 F HA 0.634 5.162 4.527 0.000 0.000 0.355 96 F C 0.708 176.513 175.800 0.009 0.000 1.123 96 F CA -0.641 57.288 58.000 -0.119 0.000 1.021 96 F CB 1.585 40.452 39.000 -0.222 0.000 1.160 96 F HN 0.278 nan 8.300 nan 0.000 0.451 97 R N 1.683 122.283 120.500 0.166 0.000 2.229 97 R HA 0.303 4.644 4.340 0.000 0.000 0.332 97 R C -0.179 176.223 176.300 0.171 0.000 0.989 97 R CA -0.647 55.533 56.100 0.134 0.000 0.842 97 R CB 1.409 31.722 30.300 0.023 0.000 1.119 97 R HN 0.672 nan 8.270 nan 0.000 0.456 98 T N 0.978 115.614 114.554 0.136 0.000 2.901 98 T HA 0.282 4.632 4.350 0.000 0.000 0.301 98 T C 0.595 175.136 174.700 -0.266 0.000 1.012 98 T CA -0.406 61.546 62.100 -0.246 0.000 1.135 98 T CB 0.522 69.233 68.868 -0.263 0.000 0.936 98 T HN 0.353 nan 8.240 nan 0.000 0.539 99 I N 4.641 124.983 120.570 -0.379 0.000 2.353 99 I HA 0.301 4.472 4.170 0.000 0.000 0.293 99 I C -1.991 173.894 176.117 -0.387 0.000 0.992 99 I CA -2.907 58.165 61.300 -0.379 0.000 1.268 99 I CB 1.231 39.010 38.000 -0.369 0.000 1.387 99 I HN 0.443 nan 8.210 nan 0.000 0.478 100 P HA -0.037 nan 4.420 nan 0.000 0.256 100 P C 0.275 177.484 177.300 -0.152 0.000 1.173 100 P CA 0.375 63.349 63.100 -0.211 0.000 0.768 100 P CB 0.405 32.085 31.700 -0.033 0.000 0.758 101 S N 2.556 118.200 115.700 -0.092 0.000 2.371 101 S HA -0.013 4.457 4.470 0.000 0.000 0.221 101 S C 0.954 175.565 174.600 0.019 0.000 1.036 101 S CA 0.669 58.836 58.200 -0.055 0.000 0.965 101 S CB -0.205 62.947 63.200 -0.080 0.000 0.845 101 S HN 0.264 nan 8.310 nan 0.000 0.475 102 K N 2.775 123.187 120.400 0.020 0.000 2.322 102 K HA 0.417 4.737 4.320 0.000 0.000 0.283 102 K C -1.011 175.616 176.600 0.046 0.000 1.042 102 K CA -0.359 55.938 56.287 0.017 0.000 0.958 102 K CB 0.874 33.374 32.500 -0.000 0.000 0.984 102 K HN 0.060 nan 8.250 nan 0.000 0.473 103 V N 5.678 125.584 119.914 -0.014 0.000 2.465 103 V HA 0.223 4.343 4.120 0.000 0.000 0.279 103 V C 0.046 176.085 176.094 -0.091 0.000 1.045 103 V CA -0.873 61.377 62.300 -0.083 0.000 0.938 103 V CB 1.145 32.858 31.823 -0.184 0.000 0.986 103 V HN 0.484 nan 8.190 nan 0.000 0.467 104 L N 5.185 126.341 121.223 -0.112 0.000 2.312 104 L HA 0.500 4.840 4.340 0.000 0.000 0.281 104 L C 0.836 177.623 176.870 -0.137 0.000 1.070 104 L CA 0.377 55.156 54.840 -0.101 0.000 0.805 104 L CB 1.409 43.419 42.059 -0.082 0.000 1.174 104 L HN 0.867 nan 8.230 nan 0.000 0.434 105 T N -1.188 113.302 114.554 -0.105 0.000 2.862 105 T HA 0.366 4.717 4.350 0.000 0.000 0.276 105 T C 1.348 175.980 174.700 -0.115 0.000 0.974 105 T CA -0.752 61.287 62.100 -0.101 0.000 0.966 105 T CB 0.617 69.448 68.868 -0.061 0.000 1.072 105 T HN 0.510 nan 8.240 nan 0.000 0.538 106 M N 0.434 119.961 119.600 -0.122 0.000 2.144 106 M HA -0.174 4.306 4.480 0.000 0.000 0.260 106 M C 2.220 178.459 176.300 -0.102 0.000 1.067 106 M CA 1.988 57.192 55.300 -0.159 0.000 1.095 106 M CB -0.773 31.725 32.600 -0.170 0.000 1.365 106 M HN 0.773 nan 8.290 nan 0.000 0.406 107 E N 0.552 120.713 120.200 -0.066 0.000 2.007 107 E HA -0.209 4.141 4.350 0.000 0.000 0.194 107 E C 1.785 178.361 176.600 -0.041 0.000 0.999 107 E CA 1.480 57.855 56.400 -0.041 0.000 0.811 107 E CB -0.425 29.258 29.700 -0.027 0.000 0.762 107 E HN 0.564 nan 8.360 nan 0.000 0.450 108 E N 0.604 120.776 120.200 -0.047 0.000 2.219 108 E HA -0.181 4.170 4.350 0.000 0.000 0.198 108 E C 1.804 178.377 176.600 -0.045 0.000 0.998 108 E CA 0.882 57.256 56.400 -0.042 0.000 0.818 108 E CB -0.127 29.545 29.700 -0.048 0.000 0.741 108 E HN 0.310 nan 8.360 nan 0.000 0.477 109 L N -0.651 120.531 121.223 -0.067 0.000 2.607 109 L HA 0.236 4.577 4.340 0.000 0.000 0.228 109 L C 1.192 178.037 176.870 -0.042 0.000 1.123 109 L CA 0.063 54.864 54.840 -0.066 0.000 0.890 109 L CB 0.158 42.145 42.059 -0.119 0.000 1.103 109 L HN 0.152 nan 8.230 nan 0.000 0.468 110 G N 1.238 110.018 108.800 -0.033 0.000 2.283 110 G HA2 -0.318 3.643 3.960 0.000 0.000 0.280 110 G HA3 -0.318 3.643 3.960 0.000 0.000 0.280 110 G C 0.165 175.075 174.900 0.017 0.000 1.029 110 G CA 0.253 45.352 45.100 -0.001 0.000 0.840 110 G HN 0.321 nan 8.290 nan 0.000 0.505 111 M N 0.283 119.856 119.600 -0.045 0.000 2.249 111 M HA 0.544 5.024 4.480 0.000 0.000 0.351 111 M C 1.169 177.559 176.300 0.150 0.000 1.180 111 M CA 0.304 55.606 55.300 0.003 0.000 1.127 111 M CB 1.302 33.591 32.600 -0.517 0.000 1.546 111 M HN 0.217 nan 8.290 nan 0.000 0.461 112 G N 0.389 109.380 108.800 0.319 0.000 2.613 112 G HA2 0.280 4.240 3.960 0.000 0.000 0.303 112 G HA3 0.280 4.240 3.960 0.000 0.000 0.303 112 G C 0.472 175.407 174.900 0.058 0.000 1.312 112 G CA -0.482 44.687 45.100 0.115 0.000 1.036 112 G HN 0.738 nan 8.290 nan 0.000 0.513 113 E N -0.635 119.547 120.200 -0.030 0.000 2.187 113 E HA -0.175 4.175 4.350 0.000 0.000 0.199 113 E C 2.530 179.065 176.600 -0.108 0.000 1.004 113 E CA 0.866 57.224 56.400 -0.072 0.000 0.813 113 E CB -0.610 29.056 29.700 -0.057 0.000 0.736 113 E HN 0.209 nan 8.360 nan 0.000 0.468 114 V N 0.456 120.262 119.914 -0.181 0.000 2.282 114 V HA -0.294 3.827 4.120 0.000 0.000 0.249 114 V C 1.985 177.905 176.094 -0.290 0.000 1.057 114 V CA 1.788 63.914 62.300 -0.291 0.000 1.032 114 V CB -0.468 31.062 31.823 -0.489 0.000 0.645 114 V HN 0.140 nan 8.190 nan 0.000 0.447 115 F N 0.528 120.398 119.950 -0.134 0.000 2.075 115 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 115 F C 2.469 178.165 175.800 -0.173 0.000 1.113 115 F CA 2.290 60.202 58.000 -0.147 0.000 1.218 115 F CB -0.537 38.346 39.000 -0.195 0.000 0.984 115 F HN 0.104 nan 8.300 nan 0.000 0.472 116 K N 0.325 120.640 120.400 -0.141 0.000 2.001 116 K HA -0.227 4.093 4.320 0.000 0.000 0.214 116 K C 2.088 178.682 176.600 -0.010 0.000 1.050 116 K CA 1.729 57.779 56.287 -0.395 0.000 0.934 116 K CB -0.558 31.563 32.500 -0.631 0.000 0.718 116 K HN 0.195 nan 8.250 nan 0.000 0.443 117 R N 0.792 121.281 120.500 -0.018 0.000 2.134 117 R HA -0.201 4.139 4.340 0.000 0.000 0.248 117 R C 2.425 178.759 176.300 0.056 0.000 1.143 117 R CA 1.921 58.036 56.100 0.024 0.000 0.957 117 R CB -0.751 29.537 30.300 -0.020 0.000 0.867 117 R HN 0.063 nan 8.270 nan 0.000 0.441 118 V N 0.345 120.286 119.914 0.046 0.000 2.261 118 V HA -0.254 3.866 4.120 0.000 0.000 0.246 118 V C 2.114 178.303 176.094 0.157 0.000 1.047 118 V CA 2.174 64.520 62.300 0.077 0.000 1.015 118 V CB -0.407 31.464 31.823 0.081 0.000 0.642 118 V HN 0.374 nan 8.190 nan 0.000 0.446 119 S N -0.368 115.484 115.700 0.253 0.000 2.440 119 S HA -0.224 4.246 4.470 0.000 0.000 0.240 119 S C 1.553 176.343 174.600 0.317 0.000 1.014 119 S CA 1.440 59.875 58.200 0.392 0.000 0.980 119 S CB -0.352 63.145 63.200 0.495 0.000 0.775 119 S HN 0.632 nan 8.310 nan 0.000 0.499 120 D N 1.301 121.850 120.400 0.249 0.000 2.333 120 D HA 0.055 4.695 4.640 0.000 0.000 0.208 120 D C 0.720 177.088 176.300 0.114 0.000 0.984 120 D CA 0.179 54.294 54.000 0.192 0.000 0.873 120 D CB -0.037 40.877 40.800 0.189 0.000 0.935 120 D HN 0.367 nan 8.370 nan 0.000 0.521 121 V N 0.946 120.909 119.914 0.080 0.000 2.752 121 V HA -0.044 4.076 4.120 0.000 0.000 0.306 121 V C -0.975 175.137 176.094 0.029 0.000 1.099 121 V CA -0.799 61.521 62.300 0.033 0.000 1.240 121 V CB 0.145 31.966 31.823 -0.003 0.000 0.887 121 V HN -0.057 nan 8.190 nan 0.000 0.499 122 P HA -0.075 nan 4.420 nan 0.000 0.218 122 P C 0.398 177.680 177.300 -0.030 0.000 1.149 122 P CA 1.480 64.587 63.100 0.012 0.000 0.817 122 P CB 0.190 31.891 31.700 0.002 0.000 0.785 123 R N -2.576 117.896 120.500 -0.047 0.000 2.829 123 R HA 0.549 4.890 4.340 0.000 0.000 0.267 123 R C -0.514 175.739 176.300 -0.079 0.000 1.051 123 R CA -0.078 55.980 56.100 -0.070 0.000 0.927 123 R CB 0.420 30.671 30.300 -0.083 0.000 1.292 123 R HN 0.131 nan 8.270 nan 0.000 0.445 124 G N -0.080 108.673 108.800 -0.079 0.000 2.526 124 G HA2 0.066 4.026 3.960 0.000 0.000 0.250 124 G HA3 0.066 4.026 3.960 0.000 0.000 0.250 124 G C -1.927 172.900 174.900 -0.122 0.000 1.289 124 G CA -0.257 44.794 45.100 -0.082 0.000 0.947 124 G HN 0.636 nan 8.290 nan 0.000 0.517 125 L N -0.350 120.805 121.223 -0.113 0.000 2.329 125 L HA 0.848 5.188 4.340 0.000 0.000 0.279 125 L C -0.195 176.584 176.870 -0.151 0.000 1.014 125 L CA -0.853 53.908 54.840 -0.133 0.000 0.814 125 L CB 1.926 43.939 42.059 -0.078 0.000 1.257 125 L HN 0.851 nan 8.230 nan 0.000 0.424 126 V N 6.273 126.058 119.914 -0.214 0.000 2.525 126 V HA 0.465 4.585 4.120 0.000 0.000 0.299 126 V C -0.504 175.595 176.094 0.008 0.000 1.034 126 V CA -0.520 61.706 62.300 -0.123 0.000 0.863 126 V CB 1.860 33.553 31.823 -0.216 0.000 0.999 126 V HN 0.577 nan 8.190 nan 0.000 0.423 127 L N 5.633 126.886 121.223 0.050 0.000 2.305 127 L HA 0.634 4.975 4.340 0.000 0.000 0.284 127 L C -0.652 176.284 176.870 0.111 0.000 1.013 127 L CA -0.813 54.071 54.840 0.073 0.000 0.819 127 L CB 1.967 44.047 42.059 0.035 0.000 1.227 127 L HN 0.326 nan 8.230 nan 0.000 0.417 128 V N 2.209 122.201 119.914 0.130 0.000 2.313 128 V HA 0.389 4.510 4.120 0.000 0.000 0.278 128 V C 0.445 176.595 176.094 0.093 0.000 1.017 128 V CA -0.379 62.000 62.300 0.132 0.000 0.823 128 V CB 1.411 33.318 31.823 0.139 0.000 1.010 128 V HN 0.904 nan 8.190 nan 0.000 0.443 129 T N 1.513 116.122 114.554 0.092 0.000 2.938 129 T HA 0.971 5.321 4.350 0.000 0.000 0.285 129 T C -0.049 174.706 174.700 0.092 0.000 1.028 129 T CA -0.338 61.805 62.100 0.071 0.000 1.005 129 T CB 2.212 71.113 68.868 0.055 0.000 1.157 129 T HN 1.427 nan 8.240 nan 0.000 0.550 130 G N 1.020 109.883 108.800 0.105 0.000 2.368 130 G HA2 0.446 4.406 3.960 0.000 0.000 0.301 130 G HA3 0.446 4.406 3.960 0.000 0.000 0.301 130 G C -3.453 171.541 174.900 0.157 0.000 1.640 130 G CA -0.812 44.352 45.100 0.107 0.000 0.941 130 G HN 0.707 nan 8.290 nan 0.000 0.695 131 P HA 0.210 nan 4.420 nan 0.000 0.272 131 P C 0.806 178.136 177.300 0.051 0.000 1.243 131 P CA 0.311 63.438 63.100 0.044 0.000 0.803 131 P CB 0.126 31.826 31.700 -0.000 0.000 0.974 132 T N -3.794 110.733 114.554 -0.046 0.000 2.884 132 T HA 0.448 4.798 4.350 0.000 0.000 0.298 132 T C 1.193 175.895 174.700 0.004 0.000 0.998 132 T CA 0.404 62.500 62.100 -0.006 0.000 1.124 132 T CB 0.065 68.896 68.868 -0.062 0.000 0.931 132 T HN 0.844 nan 8.240 nan 0.000 0.531 133 G N 2.545 111.361 108.800 0.026 0.000 2.313 133 G HA2 -0.368 3.592 3.960 0.000 0.000 0.215 133 G HA3 -0.368 3.592 3.960 0.000 0.000 0.215 133 G C 1.367 176.283 174.900 0.026 0.000 1.023 133 G CA 0.692 45.804 45.100 0.021 0.000 0.626 133 G HN 1.671 nan 8.290 nan 0.000 0.503 134 S N 0.731 116.450 115.700 0.032 0.000 2.419 134 S HA 0.290 4.761 4.470 0.000 0.000 0.235 134 S C 2.460 177.079 174.600 0.031 0.000 1.019 134 S CA 1.952 60.167 58.200 0.026 0.000 0.982 134 S CB -0.423 62.801 63.200 0.040 0.000 0.789 134 S HN 2.571 nan 8.310 nan 0.000 0.490 135 G N 1.551 110.385 108.800 0.056 0.000 2.132 135 G HA2 -0.277 3.683 3.960 0.000 0.000 0.228 135 G HA3 -0.277 3.683 3.960 0.000 0.000 0.228 135 G C 0.616 175.564 174.900 0.081 0.000 1.000 135 G CA 0.350 45.492 45.100 0.069 0.000 0.693 135 G HN 0.603 nan 8.290 nan 0.000 0.515 136 K N 0.429 120.884 120.400 0.091 0.000 2.074 136 K HA -0.102 4.218 4.320 0.000 0.000 0.209 136 K C 2.547 179.190 176.600 0.072 0.000 1.048 136 K CA 1.711 58.054 56.287 0.093 0.000 0.926 136 K CB -0.389 32.171 32.500 0.099 0.000 0.713 136 K HN 0.305 nan 8.250 nan 0.000 0.444 137 S N 0.895 116.664 115.700 0.114 0.000 2.353 137 S HA -0.153 4.317 4.470 0.000 0.000 0.222 137 S C 2.135 176.726 174.600 -0.015 0.000 1.035 137 S CA 1.935 60.226 58.200 0.151 0.000 1.025 137 S CB -0.506 62.928 63.200 0.391 0.000 0.902 137 S HN 0.382 nan 8.310 nan 0.000 0.440 138 T N 2.123 116.672 114.554 -0.008 0.000 2.635 138 T HA -0.148 4.202 4.350 0.000 0.000 0.267 138 T C 2.060 176.603 174.700 -0.261 0.000 1.040 138 T CA 1.920 63.881 62.100 -0.233 0.000 1.156 138 T CB -1.046 67.786 68.868 -0.060 0.000 0.863 138 T HN 0.470 nan 8.240 nan 0.000 0.430 139 T N 2.643 117.103 114.554 -0.155 0.000 2.570 139 T HA -0.138 4.212 4.350 0.000 0.000 0.266 139 T C 1.940 176.498 174.700 -0.237 0.000 1.071 139 T CA 1.346 63.314 62.100 -0.220 0.000 1.172 139 T CB -0.842 67.956 68.868 -0.116 0.000 0.864 139 T HN 0.186 nan 8.240 nan 0.000 0.421 140 L N 0.605 121.728 121.223 -0.166 0.000 1.976 140 L HA -0.312 4.029 4.340 0.000 0.000 0.223 140 L C 2.995 179.704 176.870 -0.268 0.000 1.081 140 L CA 1.911 56.626 54.840 -0.209 0.000 0.784 140 L CB -0.820 41.163 42.059 -0.128 0.000 0.896 140 L HN 0.366 nan 8.230 nan 0.000 0.438 141 A N -0.586 122.056 122.820 -0.297 0.000 1.896 141 A HA -0.347 3.973 4.320 0.000 0.000 0.220 141 A C 2.413 179.872 177.584 -0.208 0.000 1.206 141 A CA 2.568 54.423 52.037 -0.303 0.000 0.647 141 A CB -1.100 17.382 19.000 -0.863 0.000 0.828 141 A HN 0.580 nan 8.150 nan 0.000 0.455 142 A N -1.019 121.635 122.820 -0.277 0.000 1.940 142 A HA -0.142 4.178 4.320 0.000 0.000 0.219 142 A C 2.282 179.790 177.584 -0.127 0.000 1.176 142 A CA 1.974 53.885 52.037 -0.210 0.000 0.631 142 A CB -0.539 18.303 19.000 -0.262 0.000 0.814 142 A HN 0.583 nan 8.150 nan 0.000 0.446 143 M N -0.731 118.769 119.600 -0.167 0.000 2.099 143 M HA -0.071 4.409 4.480 0.000 0.000 0.262 143 M C 2.153 178.429 176.300 -0.040 0.000 1.067 143 M CA 1.303 56.555 55.300 -0.080 0.000 1.124 143 M CB -0.481 32.035 32.600 -0.141 0.000 1.353 143 M HN 0.357 nan 8.290 nan 0.000 0.410 144 L N -0.045 121.068 121.223 -0.183 0.000 2.012 144 L HA -0.264 4.076 4.340 0.000 0.000 0.210 144 L C 2.176 179.056 176.870 0.017 0.000 1.073 144 L CA 1.552 56.307 54.840 -0.143 0.000 0.748 144 L CB -0.835 41.084 42.059 -0.233 0.000 0.891 144 L HN 0.332 nan 8.230 nan 0.000 0.431 145 D N -0.527 119.922 120.400 0.081 0.000 2.106 145 D HA -0.317 4.323 4.640 0.000 0.000 0.191 145 D C 2.056 178.385 176.300 0.047 0.000 0.997 145 D CA 1.608 55.647 54.000 0.065 0.000 0.834 145 D CB -0.226 40.556 40.800 -0.030 0.000 0.956 145 D HN 0.306 nan 8.370 nan 0.000 0.448 146 Y N 0.515 120.784 120.300 -0.052 0.000 2.102 146 Y HA -0.252 4.299 4.550 0.000 0.000 0.280 146 Y C 1.806 177.689 175.900 -0.028 0.000 1.178 146 Y CA 1.734 59.810 58.100 -0.040 0.000 1.146 146 Y CB -0.627 37.815 38.460 -0.030 0.000 0.968 146 Y HN 0.064 nan 8.280 nan 0.000 0.504 147 L N 0.433 121.500 121.223 -0.261 0.000 2.072 147 L HA -0.114 4.227 4.340 0.000 0.000 0.205 147 L C 2.254 178.982 176.870 -0.235 0.000 1.079 147 L CA 1.920 56.552 54.840 -0.346 0.000 0.752 147 L CB -1.644 40.362 42.059 -0.088 0.000 0.906 147 L HN 0.258 nan 8.230 nan 0.000 0.436 148 N N 0.325 118.961 118.700 -0.107 0.000 2.348 148 N HA -0.224 4.516 4.740 0.000 0.000 0.185 148 N C 1.483 176.923 175.510 -0.117 0.000 1.019 148 N CA 1.370 54.383 53.050 -0.063 0.000 0.880 148 N CB -0.234 38.273 38.487 0.032 0.000 0.965 148 N HN 0.439 nan 8.380 nan 0.000 0.437 149 N N -2.269 116.338 118.700 -0.155 0.000 2.373 149 N HA 0.038 4.778 4.740 0.000 0.000 0.181 149 N C 0.610 175.970 175.510 -0.250 0.000 1.082 149 N CA 1.108 54.063 53.050 -0.158 0.000 0.885 149 N CB 0.377 38.809 38.487 -0.092 0.000 0.977 149 N HN 0.406 nan 8.380 nan 0.000 0.462 150 T N -4.040 110.295 114.554 -0.365 0.000 2.993 150 T HA 0.268 4.619 4.350 0.000 0.000 0.260 150 T C 0.225 174.631 174.700 -0.491 0.000 0.939 150 T CA -0.277 61.579 62.100 -0.406 0.000 0.886 150 T CB 0.489 69.090 68.868 -0.446 0.000 1.209 150 T HN -0.187 nan 8.240 nan 0.000 0.518 151 K N 0.908 121.008 120.400 -0.501 0.000 2.259 151 K HA 0.414 4.734 4.320 0.000 0.000 0.252 151 K C -1.401 174.849 176.600 -0.583 0.000 0.936 151 K CA -0.862 55.070 56.287 -0.592 0.000 0.810 151 K CB 1.929 34.092 32.500 -0.561 0.000 1.143 151 K HN 0.162 nan 8.250 nan 0.000 0.427 152 Y N 1.981 122.109 120.300 -0.286 0.000 2.930 152 Y HA 0.092 4.642 4.550 0.001 0.000 0.386 152 Y C 0.474 176.383 175.900 0.015 0.000 1.185 152 Y CA -0.111 57.924 58.100 -0.108 0.000 1.922 152 Y CB -0.468 37.953 38.460 -0.064 0.000 2.006 152 Y HN 0.478 nan 8.280 nan 0.000 0.431 153 H N -1.422 117.710 119.070 0.103 0.000 2.810 153 H HA 0.286 4.842 4.556 0.001 0.000 0.316 153 H C -0.679 174.751 175.328 0.170 0.000 1.426 153 H CA -1.132 54.988 56.048 0.121 0.000 1.413 153 H CB 1.591 31.398 29.762 0.075 0.000 1.874 153 H HN 0.314 nan 8.280 nan 0.000 0.737 154 H N 1.224 120.407 119.070 0.189 0.000 2.718 154 H HA 0.282 4.838 4.556 0.000 0.000 0.295 154 H C -1.023 174.352 175.328 0.078 0.000 1.051 154 H CA -0.658 55.452 56.048 0.103 0.000 1.260 154 H CB 0.176 29.983 29.762 0.075 0.000 1.403 154 H HN 0.351 nan 8.280 nan 0.000 0.488 155 I N 6.147 126.766 120.570 0.081 0.000 2.352 155 I HA 0.041 4.212 4.170 0.000 0.000 0.290 155 I C -0.515 175.517 176.117 -0.141 0.000 1.036 155 I CA -0.456 60.812 61.300 -0.054 0.000 1.336 155 I CB 1.054 39.047 38.000 -0.012 0.000 1.407 155 I HN 0.398 nan 8.210 nan 0.000 0.497 156 L N 7.793 128.872 121.223 -0.241 0.000 2.343 156 L HA 0.612 4.952 4.340 0.000 0.000 0.278 156 L C -0.010 176.814 176.870 -0.077 0.000 0.996 156 L CA 0.135 54.869 54.840 -0.177 0.000 0.831 156 L CB 1.657 43.538 42.059 -0.297 0.000 1.232 156 L HN 0.708 nan 8.230 nan 0.000 0.413 157 T N 2.538 117.072 114.554 -0.034 0.000 2.912 157 T HA 0.697 5.047 4.350 0.000 0.000 0.288 157 T C -0.101 174.618 174.700 0.031 0.000 1.030 157 T CA -0.586 61.513 62.100 -0.001 0.000 1.020 157 T CB 1.356 70.211 68.868 -0.022 0.000 1.056 157 T HN 0.507 nan 8.240 nan 0.000 0.480 158 I N 2.219 122.839 120.570 0.084 0.000 2.862 158 I HA 0.252 4.422 4.170 0.000 0.000 0.285 158 I C 0.071 176.310 176.117 0.204 0.000 1.339 158 I CA -0.611 60.756 61.300 0.111 0.000 1.002 158 I CB 0.539 38.647 38.000 0.179 0.000 1.618 158 I HN 0.712 nan 8.210 nan 0.000 0.593 159 E N 2.234 122.499 120.200 0.109 0.000 2.280 159 E HA 0.394 4.744 4.350 0.000 0.000 0.264 159 E C -0.693 175.920 176.600 0.023 0.000 1.064 159 E CA -0.691 55.797 56.400 0.147 0.000 0.900 159 E CB 1.696 31.463 29.700 0.111 0.000 1.123 159 E HN 0.131 nan 8.360 nan 0.000 0.418 160 D N 1.782 122.242 120.400 0.100 0.000 2.381 160 D HA 0.218 4.858 4.640 0.000 0.000 0.245 160 D C -2.487 173.871 176.300 0.097 0.000 1.297 160 D CA -1.720 52.297 54.000 0.028 0.000 0.931 160 D CB 0.821 41.580 40.800 -0.068 0.000 1.334 160 D HN 0.169 nan 8.370 nan 0.000 0.535 161 P HA 0.442 nan 4.420 nan 0.000 0.306 161 P C 0.356 177.686 177.300 0.050 0.000 1.309 161 P CA -0.728 62.405 63.100 0.054 0.000 0.759 161 P CB 1.232 32.963 31.700 0.052 0.000 1.314 162 I N 1.219 121.817 120.570 0.046 0.000 2.598 162 I HA -0.058 4.112 4.170 0.000 0.000 0.284 162 I C 1.843 177.975 176.117 0.025 0.000 1.140 162 I CA 0.205 61.536 61.300 0.050 0.000 1.420 162 I CB 0.356 38.388 38.000 0.053 0.000 1.387 162 I HN 0.372 nan 8.210 nan 0.000 0.553 163 E N 5.947 126.180 120.200 0.056 0.000 2.007 163 E HA 0.056 4.406 4.350 0.000 0.000 0.204 163 E C -0.122 176.395 176.600 -0.138 0.000 0.933 163 E CA 1.100 57.493 56.400 -0.011 0.000 0.924 163 E CB 0.002 29.834 29.700 0.219 0.000 0.868 163 E HN 0.352 nan 8.360 nan 0.000 0.535 164 F N -0.083 119.908 119.950 0.068 0.000 2.399 164 F HA 0.278 4.805 4.527 0.001 0.000 0.328 164 F C 0.260 176.146 175.800 0.143 0.000 1.084 164 F CA -0.891 57.149 58.000 0.066 0.000 1.053 164 F CB 1.250 40.286 39.000 0.061 0.000 1.209 164 F HN -0.215 nan 8.300 nan 0.000 0.502 165 V N 2.172 122.240 119.914 0.255 0.000 2.427 165 V HA 0.282 4.402 4.120 0.000 0.000 0.286 165 V C -0.538 175.690 176.094 0.223 0.000 1.034 165 V CA -0.683 61.751 62.300 0.222 0.000 0.893 165 V CB 0.958 32.841 31.823 0.099 0.000 0.982 165 V HN 0.613 nan 8.190 nan 0.000 0.452 166 H N 1.962 121.066 119.070 0.058 0.000 2.502 166 H HA 0.563 5.120 4.556 0.001 0.000 0.338 166 H C -0.335 175.010 175.328 0.027 0.000 1.155 166 H CA -0.741 55.328 56.048 0.034 0.000 1.237 166 H CB 1.260 31.034 29.762 0.020 0.000 1.534 166 H HN 0.626 nan 8.280 nan 0.000 0.523 167 E N 0.379 120.642 120.200 0.104 0.000 2.174 167 E HA 0.266 4.617 4.350 0.000 0.000 0.282 167 E C -0.526 176.122 176.600 0.079 0.000 0.992 167 E CA -0.468 55.974 56.400 0.069 0.000 0.803 167 E CB 0.699 30.416 29.700 0.028 0.000 1.090 167 E HN 0.517 nan 8.360 nan 0.000 0.396 168 S N 4.169 119.914 115.700 0.073 0.000 2.571 168 S HA -0.008 4.462 4.470 0.000 0.000 0.297 168 S C 0.443 175.074 174.600 0.053 0.000 1.234 168 S CA 0.236 58.477 58.200 0.069 0.000 1.120 168 S CB 0.236 63.473 63.200 0.063 0.000 0.923 168 S HN 0.439 nan 8.310 nan 0.000 0.504 169 K N 3.314 123.742 120.400 0.046 0.000 3.216 169 K HA 0.230 4.550 4.320 0.000 0.000 0.207 169 K C 1.474 178.094 176.600 0.034 0.000 1.115 169 K CA -0.225 56.078 56.287 0.027 0.000 1.370 169 K CB -0.070 32.432 32.500 0.004 0.000 1.892 169 K HN 0.277 nan 8.250 nan 0.000 0.473 170 K N 0.239 120.630 120.400 -0.016 0.000 2.418 170 K HA 0.121 4.441 4.320 0.000 0.000 0.195 170 K C 0.299 176.923 176.600 0.039 0.000 1.035 170 K CA 0.125 56.396 56.287 -0.028 0.000 1.003 170 K CB 0.244 32.544 32.500 -0.333 0.000 0.793 170 K HN 0.166 nan 8.250 nan 0.000 0.494 171 C N 1.233 120.555 119.300 0.037 0.000 2.391 171 C HA 0.327 4.787 4.460 0.000 0.000 0.339 171 C C -0.126 174.930 174.990 0.111 0.000 1.205 171 C CA -1.247 57.825 59.018 0.090 0.000 1.937 171 C CB 0.607 28.393 27.740 0.076 0.000 2.341 171 C HN 0.295 nan 8.230 nan 0.000 0.516 172 L N 4.651 125.958 121.223 0.140 0.000 2.385 172 L HA 0.391 4.731 4.340 0.000 0.000 0.281 172 L C -0.331 176.665 176.870 0.210 0.000 1.106 172 L CA 0.714 55.627 54.840 0.123 0.000 0.856 172 L CB 0.258 42.331 42.059 0.024 0.000 1.186 172 L HN 0.510 nan 8.230 nan 0.000 0.453 173 V N 5.665 125.664 119.914 0.143 0.000 2.350 173 V HA 0.465 4.585 4.120 0.000 0.000 0.276 173 V C -0.090 176.076 176.094 0.120 0.000 1.028 173 V CA -0.708 61.666 62.300 0.123 0.000 0.860 173 V CB 1.098 32.969 31.823 0.079 0.000 0.990 173 V HN 0.723 nan 8.190 nan 0.000 0.453 174 N N 4.409 123.193 118.700 0.140 0.000 2.483 174 N HA 0.389 5.129 4.740 0.000 0.000 0.267 174 N C -0.791 174.757 175.510 0.063 0.000 0.998 174 N CA -0.388 52.733 53.050 0.118 0.000 0.918 174 N CB 2.282 40.889 38.487 0.200 0.000 1.215 174 N HN 0.697 nan 8.380 nan 0.000 0.500 175 Q N 1.681 121.509 119.800 0.047 0.000 2.307 175 Q HA 0.441 4.781 4.340 0.000 0.000 0.262 175 Q C -0.320 175.697 176.000 0.028 0.000 0.961 175 Q CA -0.469 55.353 55.803 0.031 0.000 0.882 175 Q CB 2.278 31.038 28.738 0.036 0.000 1.264 175 Q HN 0.175 nan 8.270 nan 0.000 0.446 176 R N 1.855 122.363 120.500 0.014 0.000 2.343 176 R HA 0.206 4.547 4.340 0.000 0.000 0.320 176 R C -0.757 175.526 176.300 -0.028 0.000 0.956 176 R CA -0.533 55.564 56.100 -0.005 0.000 0.836 176 R CB 1.606 31.897 30.300 -0.015 0.000 1.151 176 R HN 0.573 nan 8.270 nan 0.000 0.450 177 E N 3.491 123.677 120.200 -0.024 0.000 2.089 177 E HA 0.111 4.461 4.350 0.000 0.000 0.284 177 E C -0.325 176.215 176.600 -0.100 0.000 1.023 177 E CA -0.542 55.836 56.400 -0.036 0.000 0.819 177 E CB 0.966 30.679 29.700 0.021 0.000 1.076 177 E HN 0.242 nan 8.360 nan 0.000 0.396 178 V N 5.727 125.499 119.914 -0.237 0.000 2.752 178 V HA -0.157 3.963 4.120 0.000 0.000 0.306 178 V C 0.559 176.489 176.094 -0.274 0.000 1.099 178 V CA 1.688 63.726 62.300 -0.436 0.000 1.240 178 V CB -0.354 30.991 31.823 -0.798 0.000 0.887 178 V HN 1.102 nan 8.190 nan 0.000 0.499 179 H N 0.797 119.795 119.070 -0.121 0.000 4.251 179 H HA -0.185 4.372 4.556 0.000 0.000 0.125 179 H C 1.852 177.158 175.328 -0.036 0.000 0.689 179 H CA 1.498 57.502 56.048 -0.073 0.000 1.244 179 H CB -0.611 29.117 29.762 -0.056 0.000 0.672 179 H HN 0.609 nan 8.280 nan 0.000 0.576 180 R N 0.080 120.616 120.500 0.060 0.000 2.197 180 R HA 0.030 4.370 4.340 0.000 0.000 0.188 180 R C 0.519 176.826 176.300 0.013 0.000 1.015 180 R CA 0.968 57.094 56.100 0.043 0.000 1.132 180 R CB 0.665 30.997 30.300 0.054 0.000 1.134 180 R HN 0.105 nan 8.270 nan 0.000 0.560 181 D N -0.133 120.262 120.400 -0.009 0.000 2.367 181 D HA 0.087 4.727 4.640 0.000 0.000 0.207 181 D C -0.018 176.262 176.300 -0.033 0.000 1.034 181 D CA 0.669 54.661 54.000 -0.014 0.000 0.861 181 D CB 1.242 42.035 40.800 -0.012 0.000 0.943 181 D HN 0.061 nan 8.370 nan 0.000 0.515 182 T N -0.737 113.778 114.554 -0.065 0.000 2.886 182 T HA 0.277 4.627 4.350 0.000 0.000 0.330 182 T C 0.314 174.936 174.700 -0.130 0.000 1.488 182 T CA -0.606 61.440 62.100 -0.090 0.000 1.054 182 T CB 0.797 69.595 68.868 -0.116 0.000 1.348 182 T HN -0.232 nan 8.240 nan 0.000 0.489 183 L N 1.724 122.884 121.223 -0.105 0.000 2.240 183 L HA 0.423 4.763 4.340 0.000 0.000 0.211 183 L C 1.338 178.089 176.870 -0.198 0.000 1.106 183 L CA 0.751 55.531 54.840 -0.100 0.000 0.793 183 L CB -0.251 41.787 42.059 -0.035 0.000 0.927 183 L HN 0.821 nan 8.230 nan 0.000 0.446 184 G N -3.048 105.611 108.800 -0.235 0.000 2.368 184 G HA2 0.209 4.169 3.960 0.000 0.000 0.293 184 G HA3 0.209 4.169 3.960 0.000 0.000 0.293 184 G C -0.503 174.266 174.900 -0.218 0.000 1.467 184 G CA -0.740 44.182 45.100 -0.298 0.000 0.804 184 G HN -0.224 nan 8.290 nan 0.000 0.535 185 F N 1.186 121.074 119.950 -0.102 0.000 2.120 185 F HA -0.115 4.412 4.527 0.000 0.000 0.300 185 F C 3.154 178.926 175.800 -0.047 0.000 1.095 185 F CA 2.507 60.467 58.000 -0.067 0.000 1.249 185 F CB -0.329 38.639 39.000 -0.054 0.000 0.995 185 F HN 0.457 nan 8.300 nan 0.000 0.480 186 S N -0.229 115.559 115.700 0.146 0.000 2.345 186 S HA -0.178 4.292 4.470 0.000 0.000 0.220 186 S C 1.805 176.430 174.600 0.042 0.000 1.031 186 S CA 1.200 59.449 58.200 0.081 0.000 0.996 186 S CB -0.741 62.497 63.200 0.063 0.000 0.882 186 S HN 0.310 nan 8.310 nan 0.000 0.445 187 E N 2.604 122.814 120.200 0.018 0.000 2.049 187 E HA -0.079 4.271 4.350 0.000 0.000 0.198 187 E C 2.401 179.000 176.600 -0.002 0.000 1.007 187 E CA 1.474 57.875 56.400 0.001 0.000 0.809 187 E CB -0.860 28.830 29.700 -0.017 0.000 0.749 187 E HN 0.616 nan 8.360 nan 0.000 0.450 188 A N 0.783 123.595 122.820 -0.014 0.000 1.883 188 A HA -0.200 4.120 4.320 0.000 0.000 0.217 188 A C 2.286 179.874 177.584 0.007 0.000 1.186 188 A CA 1.407 53.437 52.037 -0.013 0.000 0.624 188 A CB -0.870 18.109 19.000 -0.036 0.000 0.822 188 A HN 0.220 nan 8.150 nan 0.000 0.444 189 L N -0.859 120.383 121.223 0.032 0.000 1.990 189 L HA -0.281 4.059 4.340 0.000 0.000 0.213 189 L C 3.003 179.867 176.870 -0.010 0.000 1.072 189 L CA 1.924 56.773 54.840 0.016 0.000 0.755 189 L CB -0.505 41.575 42.059 0.034 0.000 0.889 189 L HN 0.451 nan 8.230 nan 0.000 0.432 190 R N -0.578 119.924 120.500 0.003 0.000 2.097 190 R HA -0.189 4.151 4.340 0.000 0.000 0.236 190 R C 2.306 178.602 176.300 -0.006 0.000 1.135 190 R CA 1.895 57.995 56.100 -0.001 0.000 0.934 190 R CB -0.855 29.450 30.300 0.008 0.000 0.846 190 R HN 0.342 nan 8.270 nan 0.000 0.431 191 S N 1.086 116.785 115.700 -0.002 0.000 2.372 191 S HA -0.250 4.221 4.470 0.000 0.000 0.227 191 S C 2.189 176.786 174.600 -0.005 0.000 1.044 191 S CA 1.468 59.669 58.200 0.002 0.000 1.050 191 S CB -0.452 62.751 63.200 0.005 0.000 0.901 191 S HN 0.552 nan 8.310 nan 0.000 0.447 192 A N 1.468 124.274 122.820 -0.023 0.000 1.958 192 A HA -0.094 4.227 4.320 0.000 0.000 0.221 192 A C 1.914 179.450 177.584 -0.080 0.000 1.178 192 A CA 1.330 53.334 52.037 -0.055 0.000 0.642 192 A CB -0.840 18.104 19.000 -0.093 0.000 0.816 192 A HN 0.508 nan 8.150 nan 0.000 0.453 193 L N -0.950 120.229 121.223 -0.074 0.000 2.700 193 L HA -0.067 4.273 4.340 0.000 0.000 0.240 193 L C 1.258 178.138 176.870 0.016 0.000 1.162 193 L CA 1.103 55.907 54.840 -0.060 0.000 0.874 193 L CB -0.360 41.684 42.059 -0.025 0.000 1.001 193 L HN 0.677 nan 8.230 nan 0.000 0.447 194 R N -1.939 118.573 120.500 0.021 0.000 2.522 194 R HA 0.191 4.531 4.340 0.000 0.000 0.373 194 R C -0.127 176.204 176.300 0.052 0.000 1.062 194 R CA -0.178 55.947 56.100 0.043 0.000 1.167 194 R CB -0.315 30.003 30.300 0.031 0.000 1.378 194 R HN 0.112 nan 8.270 nan 0.000 0.662 195 E N 0.956 121.200 120.200 0.072 0.000 2.714 195 E HA 0.024 4.374 4.350 0.000 0.000 0.219 195 E C -0.777 175.941 176.600 0.196 0.000 0.979 195 E CA -0.247 56.222 56.400 0.116 0.000 1.092 195 E CB 0.589 30.362 29.700 0.121 0.000 1.049 195 E HN 0.337 nan 8.360 nan 0.000 0.487 196 D N 2.085 122.581 120.400 0.159 0.000 2.689 196 D HA -0.108 4.532 4.640 0.000 0.000 0.237 196 D C -2.537 173.971 176.300 0.346 0.000 1.148 196 D CA 0.299 54.417 54.000 0.197 0.000 0.656 196 D CB -0.243 40.640 40.800 0.138 0.000 1.050 196 D HN 0.171 nan 8.370 nan 0.000 0.426 197 P HA 0.217 nan 4.420 nan 0.000 0.284 197 P C 0.242 177.580 177.300 0.064 0.000 1.253 197 P CA -0.288 62.760 63.100 -0.087 0.000 0.800 197 P CB 1.244 32.787 31.700 -0.261 0.000 0.961 198 D N 1.456 121.838 120.400 -0.029 0.000 2.290 198 D HA 0.119 4.759 4.640 0.000 0.000 0.224 198 D C 0.664 176.960 176.300 -0.007 0.000 0.967 198 D CA 1.234 55.189 54.000 -0.074 0.000 0.893 198 D CB 0.280 40.926 40.800 -0.257 0.000 1.037 198 D HN 0.358 nan 8.370 nan 0.000 0.477 199 I N 1.145 121.708 120.570 -0.012 0.000 2.433 199 I HA 0.304 4.474 4.170 0.000 0.000 0.292 199 I C -0.461 175.660 176.117 0.006 0.000 1.001 199 I CA -0.475 60.860 61.300 0.058 0.000 1.119 199 I CB 2.668 40.762 38.000 0.157 0.000 1.289 199 I HN -0.241 nan 8.210 nan 0.000 0.438 200 I N 6.507 127.098 120.570 0.034 0.000 2.389 200 I HA 0.272 4.442 4.170 0.000 0.000 0.288 200 I C -0.977 175.203 176.117 0.105 0.000 0.999 200 I CA -0.849 60.451 61.300 -0.000 0.000 1.129 200 I CB 1.899 39.855 38.000 -0.074 0.000 1.288 200 I HN 0.302 nan 8.210 nan 0.000 0.444 201 L N 9.406 130.684 121.223 0.091 0.000 2.261 201 L HA 0.386 4.727 4.340 0.000 0.000 0.289 201 L C -0.181 176.739 176.870 0.084 0.000 1.059 201 L CA -0.445 54.467 54.840 0.119 0.000 0.816 201 L CB 1.215 43.302 42.059 0.047 0.000 1.191 201 L HN 0.404 nan 8.230 nan 0.000 0.431 202 V N 5.320 125.276 119.914 0.070 0.000 2.389 202 V HA 0.580 4.700 4.120 0.000 0.000 0.264 202 V C 1.336 177.429 176.094 -0.002 0.000 1.049 202 V CA 0.303 62.618 62.300 0.026 0.000 0.932 202 V CB 0.122 31.906 31.823 -0.065 0.000 1.011 202 V HN 0.915 nan 8.190 nan 0.000 0.475 203 G N 6.011 114.871 108.800 0.100 0.000 2.863 203 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 203 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 203 G C 0.481 175.317 174.900 -0.106 0.000 1.315 203 G CA 1.397 46.553 45.100 0.094 0.000 0.796 203 G HN 1.164 nan 8.290 nan 0.000 0.669 204 E N -1.415 118.564 120.200 -0.368 0.000 2.339 204 E HA 0.566 4.917 4.350 0.000 0.000 0.262 204 E C -0.533 175.732 176.600 -0.559 0.000 0.934 204 E CA -1.087 55.098 56.400 -0.358 0.000 0.802 204 E CB 1.154 30.737 29.700 -0.195 0.000 1.275 204 E HN 0.003 nan 8.360 nan 0.000 0.427 205 M N 2.447 121.837 119.600 -0.349 0.000 3.396 205 M HA 0.227 4.707 4.480 0.000 0.000 0.255 205 M C 0.905 177.054 176.300 -0.253 0.000 1.398 205 M CA -0.048 55.075 55.300 -0.295 0.000 1.554 205 M CB -0.747 31.748 32.600 -0.175 0.000 1.070 205 M HN 0.714 nan 8.290 nan 0.000 0.587 206 R N 2.271 122.556 120.500 -0.358 0.000 2.154 206 R HA -0.182 4.158 4.340 0.000 0.000 0.248 206 R C -0.389 175.881 176.300 -0.050 0.000 1.155 206 R CA 2.338 58.369 56.100 -0.115 0.000 0.979 206 R CB 0.206 30.579 30.300 0.121 0.000 0.869 206 R HN 0.744 nan 8.270 nan 0.000 0.452 207 D N -4.781 115.571 120.400 -0.080 0.000 2.755 207 D HA 0.024 4.664 4.640 0.000 0.000 0.277 207 D C 0.348 176.586 176.300 -0.103 0.000 1.261 207 D CA -0.697 53.258 54.000 -0.075 0.000 0.759 207 D CB 0.031 40.816 40.800 -0.026 0.000 1.279 207 D HN -0.228 nan 8.370 nan 0.000 0.420 208 L N -0.178 120.946 121.223 -0.166 0.000 2.010 208 L HA -0.182 4.158 4.340 0.000 0.000 0.219 208 L C 2.196 179.065 176.870 -0.002 0.000 1.077 208 L CA 2.378 57.076 54.840 -0.236 0.000 0.773 208 L CB -1.409 40.477 42.059 -0.290 0.000 0.892 208 L HN 0.792 nan 8.230 nan 0.000 0.436 209 E N -0.618 119.594 120.200 0.020 0.000 2.110 209 E HA -0.156 4.194 4.350 0.000 0.000 0.193 209 E C 2.008 178.641 176.600 0.055 0.000 0.988 209 E CA 1.648 58.086 56.400 0.064 0.000 0.804 209 E CB -0.023 29.707 29.700 0.049 0.000 0.745 209 E HN 0.480 nan 8.360 nan 0.000 0.458 210 T N 0.775 115.343 114.554 0.022 0.000 2.699 210 T HA -0.177 4.174 4.350 0.000 0.000 0.268 210 T C 1.885 176.584 174.700 -0.001 0.000 1.036 210 T CA 1.632 63.727 62.100 -0.008 0.000 1.147 210 T CB -0.294 68.516 68.868 -0.097 0.000 0.862 210 T HN 0.167 nan 8.240 nan 0.000 0.446 211 I N 0.495 121.087 120.570 0.036 0.000 2.090 211 I HA -0.169 4.002 4.170 0.000 0.000 0.236 211 I C 2.815 179.014 176.117 0.136 0.000 1.064 211 I CA 1.326 62.692 61.300 0.109 0.000 1.324 211 I CB -0.438 37.712 38.000 0.249 0.000 1.044 211 I HN 0.084 nan 8.210 nan 0.000 0.399 212 R N 1.090 121.722 120.500 0.220 0.000 2.206 212 R HA -0.252 4.088 4.340 0.000 0.000 0.240 212 R C 2.310 178.641 176.300 0.050 0.000 1.117 212 R CA 2.177 58.353 56.100 0.126 0.000 0.915 212 R CB -0.736 29.656 30.300 0.153 0.000 0.888 212 R HN 0.261 nan 8.270 nan 0.000 0.432 213 L N -0.619 120.632 121.223 0.047 0.000 1.990 213 L HA -0.253 4.087 4.340 0.000 0.000 0.213 213 L C 2.632 179.503 176.870 0.003 0.000 1.072 213 L CA 1.565 56.418 54.840 0.021 0.000 0.755 213 L CB -0.704 41.368 42.059 0.023 0.000 0.889 213 L HN 0.480 nan 8.230 nan 0.000 0.432 214 A N -0.151 122.669 122.820 0.000 0.000 1.948 214 A HA -0.234 4.087 4.320 0.000 0.000 0.220 214 A C 2.241 179.816 177.584 -0.016 0.000 1.177 214 A CA 1.787 53.813 52.037 -0.018 0.000 0.636 214 A CB -0.742 18.242 19.000 -0.027 0.000 0.815 214 A HN 0.388 nan 8.150 nan 0.000 0.449 215 L N -0.843 120.375 121.223 -0.008 0.000 2.027 215 L HA -0.144 4.197 4.340 0.000 0.000 0.206 215 L C 2.804 179.667 176.870 -0.012 0.000 1.074 215 L CA 1.821 56.650 54.840 -0.018 0.000 0.745 215 L CB -0.659 41.380 42.059 -0.032 0.000 0.898 215 L HN 0.401 nan 8.230 nan 0.000 0.433 216 T N -0.381 114.169 114.554 -0.006 0.000 2.833 216 T HA -0.164 4.186 4.350 0.000 0.000 0.269 216 T C 1.947 176.667 174.700 0.033 0.000 1.054 216 T CA 1.059 63.163 62.100 0.006 0.000 1.135 216 T CB -0.307 68.565 68.868 0.007 0.000 0.869 216 T HN 0.432 nan 8.240 nan 0.000 0.466 217 A N 1.753 124.584 122.820 0.019 0.000 1.877 217 A HA 0.176 4.497 4.320 0.000 0.000 0.216 217 A C 2.715 180.378 177.584 0.133 0.000 1.186 217 A CA 1.745 53.805 52.037 0.038 0.000 0.620 217 A CB -1.220 17.733 19.000 -0.078 0.000 0.822 217 A HN 0.522 nan 8.150 nan 0.000 0.443 218 A N -0.596 122.248 122.820 0.040 0.000 1.972 218 A HA -0.178 4.142 4.320 0.000 0.000 0.219 218 A C 2.046 179.637 177.584 0.012 0.000 1.169 218 A CA 1.807 53.852 52.037 0.015 0.000 0.635 218 A CB -0.454 18.529 19.000 -0.029 0.000 0.810 218 A HN 0.697 nan 8.150 nan 0.000 0.446 219 E N -0.255 119.954 120.200 0.015 0.000 2.112 219 E HA -0.127 4.224 4.350 0.000 0.000 0.190 219 E C 1.806 178.405 176.600 -0.002 0.000 0.979 219 E CA 1.461 57.858 56.400 -0.004 0.000 0.814 219 E CB -0.093 29.601 29.700 -0.010 0.000 0.762 219 E HN 0.681 nan 8.360 nan 0.000 0.460 220 T N -2.747 111.828 114.554 0.035 0.000 3.148 220 T HA 0.238 4.589 4.350 0.000 0.000 0.253 220 T C 0.973 175.611 174.700 -0.104 0.000 1.134 220 T CA 0.427 62.534 62.100 0.012 0.000 1.051 220 T CB 0.459 69.379 68.868 0.086 0.000 0.959 220 T HN 0.263 nan 8.240 nan 0.000 0.525 221 G N 0.948 109.670 108.800 -0.130 0.000 2.797 221 G HA2 -0.040 3.921 3.960 0.000 0.000 0.192 221 G HA3 -0.040 3.921 3.960 0.000 0.000 0.192 221 G C -0.657 173.925 174.900 -0.529 0.000 1.101 221 G CA -0.707 44.234 45.100 -0.266 0.000 0.930 221 G HN 0.783 nan 8.290 nan 0.000 0.512 222 H N -1.194 117.835 119.070 -0.068 0.000 2.851 222 H HA 0.617 5.173 4.556 0.000 0.000 0.372 222 H C -0.153 175.113 175.328 -0.103 0.000 1.158 222 H CA -1.034 54.964 56.048 -0.084 0.000 1.159 222 H CB 1.722 31.438 29.762 -0.076 0.000 1.757 222 H HN 0.300 nan 8.280 nan 0.000 0.546 223 L N 2.862 124.084 121.223 -0.003 0.000 2.462 223 L HA 0.271 4.611 4.340 0.000 0.000 0.272 223 L C -0.908 175.877 176.870 -0.142 0.000 1.166 223 L CA 0.073 54.842 54.840 -0.118 0.000 0.880 223 L CB 0.078 42.066 42.059 -0.119 0.000 1.142 223 L HN 0.470 nan 8.230 nan 0.000 0.473 224 V N 6.292 126.059 119.914 -0.244 0.000 2.540 224 V HA 0.429 4.549 4.120 0.000 0.000 0.302 224 V C -0.453 175.444 176.094 -0.328 0.000 1.035 224 V CA -0.557 61.633 62.300 -0.184 0.000 0.873 224 V CB 1.446 33.213 31.823 -0.093 0.000 0.992 224 V HN 0.493 nan 8.190 nan 0.000 0.428 225 F N 2.484 122.427 119.950 -0.011 0.000 2.436 225 F HA 0.826 5.353 4.527 0.000 0.000 0.340 225 F C 0.812 176.598 175.800 -0.023 0.000 1.113 225 F CA -0.174 57.822 58.000 -0.008 0.000 1.022 225 F CB 2.061 41.059 39.000 -0.004 0.000 1.128 225 F HN 0.631 nan 8.300 nan 0.000 0.466 226 G N 0.486 109.372 108.800 0.144 0.000 2.694 226 G HA2 0.658 4.618 3.960 0.000 0.000 0.290 226 G HA3 0.658 4.618 3.960 0.000 0.000 0.290 226 G C -1.415 173.511 174.900 0.044 0.000 1.386 226 G CA -0.859 44.271 45.100 0.049 0.000 0.872 226 G HN 0.657 nan 8.290 nan 0.000 0.475 227 T N -1.556 112.985 114.554 -0.022 0.000 2.916 227 T HA 0.729 5.080 4.350 0.000 0.000 0.305 227 T C -0.684 173.949 174.700 -0.111 0.000 1.119 227 T CA -0.698 61.383 62.100 -0.032 0.000 1.008 227 T CB 1.459 70.316 68.868 -0.018 0.000 1.129 227 T HN 0.482 nan 8.240 nan 0.000 0.480 228 L N 1.539 122.705 121.223 -0.096 0.000 2.235 228 L HA 0.551 4.892 4.340 0.000 0.000 0.260 228 L C 0.826 177.616 176.870 -0.133 0.000 1.025 228 L CA -1.350 53.398 54.840 -0.153 0.000 0.836 228 L CB 1.583 43.608 42.059 -0.057 0.000 1.395 228 L HN 0.759 nan 8.230 nan 0.000 0.443 229 H N -0.730 118.344 119.070 0.007 0.000 2.551 229 H HA 0.067 4.623 4.556 0.000 0.000 0.271 229 H C 0.313 175.645 175.328 0.007 0.000 0.984 229 H CA -0.037 56.016 56.048 0.008 0.000 1.164 229 H CB -0.037 29.726 29.762 0.002 0.000 1.437 229 H HN 0.592 nan 8.280 nan 0.000 0.550 230 T N -0.042 114.573 114.554 0.102 0.000 2.903 230 T HA 0.084 4.434 4.350 0.000 0.000 0.314 230 T C 1.399 176.132 174.700 0.055 0.000 1.078 230 T CA 0.264 62.400 62.100 0.060 0.000 1.114 230 T CB 1.058 69.945 68.868 0.032 0.000 0.987 230 T HN 0.323 nan 8.240 nan 0.000 0.548 231 T N -2.696 111.878 114.554 0.033 0.000 3.132 231 T HA 0.415 4.765 4.350 0.000 0.000 0.274 231 T C 0.313 175.021 174.700 0.013 0.000 1.011 231 T CA -0.171 61.945 62.100 0.027 0.000 0.899 231 T CB -0.085 68.793 68.868 0.015 0.000 1.089 231 T HN 0.859 nan 8.240 nan 0.000 0.543 232 S N -0.374 115.329 115.700 0.004 0.000 2.543 232 S HA 0.672 5.142 4.470 0.000 0.000 0.273 232 S C 1.244 175.839 174.600 -0.009 0.000 1.152 232 S CA -0.053 58.137 58.200 -0.017 0.000 0.910 232 S CB 1.229 64.388 63.200 -0.069 0.000 1.105 232 S HN 0.360 nan 8.310 nan 0.000 0.465 233 A N 4.406 127.227 122.820 0.002 0.000 1.881 233 A HA -0.037 4.283 4.320 0.000 0.000 0.219 233 A C 2.419 179.998 177.584 -0.009 0.000 1.215 233 A CA 2.959 55.001 52.037 0.009 0.000 0.648 233 A CB -1.813 17.201 19.000 0.023 0.000 0.832 233 A HN 1.802 nan 8.150 nan 0.000 0.455 234 A N -0.290 122.508 122.820 -0.036 0.000 1.892 234 A HA -0.251 4.070 4.320 0.000 0.000 0.218 234 A C 2.107 179.671 177.584 -0.032 0.000 1.188 234 A CA 2.185 54.196 52.037 -0.043 0.000 0.631 234 A CB -0.580 18.365 19.000 -0.091 0.000 0.822 234 A HN 0.660 nan 8.150 nan 0.000 0.447 235 K N -1.044 119.334 120.400 -0.038 0.000 2.025 235 K HA -0.083 4.237 4.320 0.000 0.000 0.207 235 K C 2.108 178.706 176.600 -0.003 0.000 1.049 235 K CA 1.605 57.879 56.287 -0.021 0.000 0.933 235 K CB -0.744 31.743 32.500 -0.022 0.000 0.714 235 K HN 0.434 nan 8.250 nan 0.000 0.438 236 T N 2.624 117.179 114.554 0.002 0.000 2.597 236 T HA -0.189 4.161 4.350 0.000 0.000 0.267 236 T C 1.942 176.650 174.700 0.012 0.000 1.053 236 T CA 1.642 63.748 62.100 0.010 0.000 1.165 236 T CB -0.267 68.610 68.868 0.015 0.000 0.863 236 T HN 0.050 nan 8.240 nan 0.000 0.427 237 I N 2.050 122.625 120.570 0.009 0.000 2.053 237 I HA -0.222 3.948 4.170 0.000 0.000 0.236 237 I C 2.303 178.431 176.117 0.019 0.000 1.038 237 I CA 1.681 62.988 61.300 0.012 0.000 1.304 237 I CB -1.613 36.390 38.000 0.005 0.000 1.023 237 I HN 0.228 nan 8.210 nan 0.000 0.395 238 D N 0.447 120.855 120.400 0.013 0.000 2.192 238 D HA -0.277 4.363 4.640 0.000 0.000 0.189 238 D C 2.188 178.506 176.300 0.030 0.000 1.007 238 D CA 2.158 56.169 54.000 0.018 0.000 0.859 238 D CB -0.466 40.338 40.800 0.006 0.000 0.936 238 D HN 0.236 nan 8.370 nan 0.000 0.447 239 R N 1.055 121.569 120.500 0.023 0.000 2.103 239 R HA -0.131 4.209 4.340 0.000 0.000 0.242 239 R C 2.017 178.343 176.300 0.043 0.000 1.142 239 R CA 1.402 57.517 56.100 0.024 0.000 0.960 239 R CB -0.841 29.469 30.300 0.015 0.000 0.858 239 R HN 0.177 nan 8.270 nan 0.000 0.439 240 V N -0.359 119.591 119.914 0.060 0.000 2.283 240 V HA -0.163 3.957 4.120 0.000 0.000 0.243 240 V C 2.358 178.580 176.094 0.214 0.000 1.039 240 V CA 1.747 64.114 62.300 0.113 0.000 1.016 240 V CB -0.408 31.466 31.823 0.085 0.000 0.650 240 V HN 0.230 nan 8.190 nan 0.000 0.449 241 V N 0.216 120.216 119.914 0.144 0.000 2.490 241 V HA -0.211 3.909 4.120 0.000 0.000 0.250 241 V C 2.046 178.266 176.094 0.211 0.000 1.061 241 V CA 1.938 64.333 62.300 0.158 0.000 1.064 241 V CB -0.654 31.203 31.823 0.058 0.000 0.670 241 V HN 0.560 nan 8.190 nan 0.000 0.461 242 D N 0.249 120.728 120.400 0.131 0.000 2.323 242 D HA -0.041 4.600 4.640 0.000 0.000 0.209 242 D C 1.919 178.260 176.300 0.068 0.000 0.973 242 D CA 1.227 55.279 54.000 0.087 0.000 0.874 242 D CB 0.234 41.061 40.800 0.045 0.000 0.930 242 D HN 0.547 nan 8.370 nan 0.000 0.521 243 V N -2.145 117.797 119.914 0.047 0.000 3.623 243 V HA 0.192 4.313 4.120 0.000 0.000 0.271 243 V C 0.400 176.356 176.094 -0.230 0.000 1.248 243 V CA -0.048 62.190 62.300 -0.103 0.000 1.156 243 V CB -1.179 30.531 31.823 -0.189 0.000 0.870 243 V HN -0.221 nan 8.190 nan 0.000 0.453 244 F N 2.199 122.145 119.950 -0.007 0.000 2.399 244 F HA 0.650 5.177 4.527 0.000 0.000 0.334 244 F C -1.902 173.896 175.800 -0.003 0.000 1.097 244 F CA -2.892 55.105 58.000 -0.005 0.000 1.076 244 F CB 1.105 40.101 39.000 -0.007 0.000 1.162 244 F HN -0.063 nan 8.300 nan 0.000 0.495 245 P HA -0.033 nan 4.420 nan 0.000 0.264 245 P C 0.144 177.508 177.300 0.107 0.000 1.183 245 P CA 0.271 63.435 63.100 0.105 0.000 0.763 245 P CB 0.760 32.515 31.700 0.091 0.000 0.807 246 A N 5.139 128.000 122.820 0.068 0.000 1.923 246 A HA -0.278 4.042 4.320 0.000 0.000 0.222 246 A C 1.790 179.400 177.584 0.043 0.000 1.258 246 A CA 1.834 53.901 52.037 0.050 0.000 0.670 246 A CB -1.260 17.760 19.000 0.033 0.000 0.834 246 A HN 0.611 nan 8.150 nan 0.000 0.470 247 E N -0.622 119.602 120.200 0.041 0.000 2.501 247 E HA -0.170 4.180 4.350 0.000 0.000 0.203 247 E C 1.294 177.909 176.600 0.025 0.000 1.072 247 E CA 1.307 57.725 56.400 0.029 0.000 0.885 247 E CB -0.124 29.594 29.700 0.029 0.000 0.813 247 E HN 0.920 nan 8.360 nan 0.000 0.556 248 E N -0.200 120.021 120.200 0.035 0.000 2.702 248 E HA 0.025 4.375 4.350 0.000 0.000 0.225 248 E C 1.134 177.697 176.600 -0.061 0.000 0.942 248 E CA -0.138 56.264 56.400 0.002 0.000 1.210 248 E CB 0.447 30.179 29.700 0.053 0.000 1.143 248 E HN -0.006 nan 8.360 nan 0.000 0.544 249 K N 0.884 121.276 120.400 -0.014 0.000 2.009 249 K HA -0.153 4.167 4.320 0.000 0.000 0.210 249 K C 2.159 178.708 176.600 -0.084 0.000 1.049 249 K CA 1.377 57.640 56.287 -0.041 0.000 0.929 249 K CB -0.298 32.212 32.500 0.016 0.000 0.714 249 K HN 0.104 nan 8.250 nan 0.000 0.440 250 A N 2.423 125.211 122.820 -0.053 0.000 1.882 250 A HA -0.303 4.017 4.320 0.000 0.000 0.220 250 A C 2.217 179.751 177.584 -0.082 0.000 1.253 250 A CA 2.434 54.439 52.037 -0.054 0.000 0.664 250 A CB -0.830 18.147 19.000 -0.037 0.000 0.838 250 A HN 0.383 nan 8.150 nan 0.000 0.460 251 M N -0.624 118.917 119.600 -0.099 0.000 2.213 251 M HA -0.124 4.357 4.480 0.000 0.000 0.263 251 M C 1.969 178.167 176.300 -0.169 0.000 1.062 251 M CA 1.811 57.042 55.300 -0.115 0.000 1.105 251 M CB -0.301 32.233 32.600 -0.109 0.000 1.385 251 M HN 0.306 nan 8.290 nan 0.000 0.417 252 V N -0.287 119.474 119.914 -0.255 0.000 2.273 252 V HA -0.224 3.896 4.120 0.000 0.000 0.242 252 V C 2.315 178.298 176.094 -0.186 0.000 1.035 252 V CA 1.894 63.993 62.300 -0.334 0.000 1.013 252 V CB -0.789 30.653 31.823 -0.636 0.000 0.652 252 V HN 0.482 nan 8.190 nan 0.000 0.452 253 R N 0.173 120.593 120.500 -0.133 0.000 2.117 253 R HA -0.205 4.135 4.340 0.000 0.000 0.243 253 R C 2.624 178.885 176.300 -0.065 0.000 1.143 253 R CA 1.924 57.980 56.100 -0.074 0.000 0.968 253 R CB -0.478 29.794 30.300 -0.048 0.000 0.863 253 R HN 0.516 nan 8.270 nan 0.000 0.444 254 S N -0.255 115.402 115.700 -0.071 0.000 2.343 254 S HA -0.175 4.295 4.470 0.000 0.000 0.219 254 S C 1.980 176.544 174.600 -0.059 0.000 1.033 254 S CA 1.488 59.654 58.200 -0.057 0.000 1.014 254 S CB -0.130 63.036 63.200 -0.055 0.000 0.915 254 S HN 0.313 nan 8.310 nan 0.000 0.435 255 M N 0.459 120.013 119.600 -0.077 0.000 2.255 255 M HA -0.159 4.321 4.480 0.000 0.000 0.260 255 M C 2.288 178.552 176.300 -0.060 0.000 1.069 255 M CA 1.773 57.030 55.300 -0.071 0.000 1.089 255 M CB -1.051 31.493 32.600 -0.093 0.000 1.269 255 M HN 0.437 nan 8.290 nan 0.000 0.434 256 L N 1.272 122.455 121.223 -0.066 0.000 1.991 256 L HA -0.258 4.082 4.340 0.000 0.000 0.221 256 L C 2.724 179.572 176.870 -0.038 0.000 1.079 256 L CA 2.715 57.526 54.840 -0.049 0.000 0.778 256 L CB -1.171 40.861 42.059 -0.044 0.000 0.893 256 L HN 0.547 nan 8.230 nan 0.000 0.437 257 S N -1.974 113.704 115.700 -0.036 0.000 2.461 257 S HA -0.242 4.228 4.470 0.000 0.000 0.246 257 S C 1.718 176.302 174.600 -0.028 0.000 1.007 257 S CA 1.661 59.844 58.200 -0.028 0.000 0.976 257 S CB -0.601 62.583 63.200 -0.027 0.000 0.763 257 S HN 0.732 nan 8.310 nan 0.000 0.508 258 E N 0.389 120.569 120.200 -0.033 0.000 2.340 258 E HA 0.075 4.425 4.350 0.000 0.000 0.198 258 E C 1.747 178.327 176.600 -0.033 0.000 0.961 258 E CA 0.687 57.069 56.400 -0.031 0.000 0.905 258 E CB 0.399 30.079 29.700 -0.032 0.000 0.884 258 E HN 0.766 nan 8.360 nan 0.000 0.491 259 S N 0.005 115.683 115.700 -0.037 0.000 2.512 259 S HA 0.122 4.592 4.470 0.000 0.000 0.216 259 S C 0.564 175.137 174.600 -0.045 0.000 1.006 259 S CA -0.479 57.696 58.200 -0.041 0.000 0.915 259 S CB 0.212 63.388 63.200 -0.041 0.000 0.824 259 S HN 0.019 nan 8.310 nan 0.000 0.497 260 L N 3.176 124.376 121.223 -0.038 0.000 2.500 260 L HA 0.290 4.631 4.340 0.000 0.000 0.272 260 L C 1.075 177.924 176.870 -0.036 0.000 1.149 260 L CA 0.504 55.322 54.840 -0.036 0.000 0.897 260 L CB 0.356 42.400 42.059 -0.025 0.000 1.178 260 L HN 0.093 nan 8.230 nan 0.000 0.473 261 Q N 2.019 121.791 119.800 -0.046 0.000 2.349 261 Q HA 0.253 4.594 4.340 0.000 0.000 0.209 261 Q C 0.142 176.124 176.000 -0.029 0.000 0.920 261 Q CA 0.641 56.418 55.803 -0.043 0.000 0.901 261 Q CB 0.617 29.316 28.738 -0.066 0.000 1.021 261 Q HN 0.745 nan 8.270 nan 0.000 0.519 262 S N -1.237 114.449 115.700 -0.023 0.000 2.680 262 S HA 0.400 4.870 4.470 0.000 0.000 0.284 262 S C -1.921 172.688 174.600 0.014 0.000 1.055 262 S CA -0.677 57.520 58.200 -0.004 0.000 0.849 262 S CB 0.902 64.103 63.200 0.001 0.000 1.068 262 S HN -0.149 nan 8.310 nan 0.000 0.453 263 V N 3.975 123.904 119.914 0.025 0.000 2.531 263 V HA 0.626 4.747 4.120 0.000 0.000 0.301 263 V C -0.741 175.392 176.094 0.066 0.000 1.034 263 V CA -0.513 61.814 62.300 0.044 0.000 0.865 263 V CB 1.584 33.427 31.823 0.033 0.000 0.995 263 V HN 0.817 nan 8.190 nan 0.000 0.424 264 I N 3.544 124.174 120.570 0.101 0.000 2.410 264 I HA 0.466 4.636 4.170 0.000 0.000 0.286 264 I C -0.152 176.055 176.117 0.151 0.000 1.009 264 I CA -0.100 61.285 61.300 0.142 0.000 1.111 264 I CB 2.056 40.181 38.000 0.208 0.000 1.262 264 I HN 0.493 nan 8.210 nan 0.000 0.443 265 S N 5.992 121.777 115.700 0.141 0.000 2.454 265 S HA 0.493 4.963 4.470 0.000 0.000 0.306 265 S C -0.576 174.103 174.600 0.131 0.000 1.100 265 S CA -0.617 57.653 58.200 0.116 0.000 1.087 265 S CB 1.908 65.152 63.200 0.074 0.000 1.019 265 S HN 0.629 nan 8.310 nan 0.000 0.480 266 Q N 1.176 121.039 119.800 0.106 0.000 2.495 266 Q HA 0.779 5.119 4.340 0.000 0.000 0.283 266 Q C -1.111 174.878 176.000 -0.020 0.000 1.097 266 Q CA -0.578 55.247 55.803 0.037 0.000 0.836 266 Q CB 2.127 30.928 28.738 0.105 0.000 1.426 266 Q HN 0.637 nan 8.270 nan 0.000 0.459 267 T N 0.602 115.100 114.554 -0.093 0.000 3.168 267 T HA 0.327 4.677 4.350 0.000 0.000 0.373 267 T C -2.128 172.525 174.700 -0.079 0.000 1.681 267 T CA -0.641 61.425 62.100 -0.055 0.000 1.135 267 T CB 0.795 69.645 68.868 -0.031 0.000 1.477 267 T HN 0.396 nan 8.240 nan 0.000 0.480 268 L N 4.090 125.287 121.223 -0.043 0.000 2.334 268 L HA 0.740 5.080 4.340 0.000 0.000 0.277 268 L C -0.079 176.775 176.870 -0.027 0.000 1.075 268 L CA -0.379 54.439 54.840 -0.037 0.000 0.804 268 L CB 1.086 43.135 42.059 -0.017 0.000 1.174 268 L HN 0.651 nan 8.230 nan 0.000 0.438 269 I N 2.062 122.618 120.570 -0.024 0.000 2.730 269 I HA 0.295 4.465 4.170 0.000 0.000 0.298 269 I C -0.222 175.890 176.117 -0.008 0.000 1.089 269 I CA -0.955 60.336 61.300 -0.014 0.000 1.041 269 I CB 2.031 40.022 38.000 -0.014 0.000 1.235 269 I HN 0.412 nan 8.210 nan 0.000 0.423 270 K N 5.075 125.472 120.400 -0.004 0.000 2.382 270 K HA 0.112 4.433 4.320 0.000 0.000 0.286 270 K C 0.063 176.662 176.600 -0.001 0.000 1.062 270 K CA -0.111 56.174 56.287 -0.002 0.000 1.000 270 K CB 0.435 32.934 32.500 -0.001 0.000 0.954 270 K HN 0.390 nan 8.250 nan 0.000 0.470 276 R N -1.604 118.896 120.500 0.000 0.000 2.905 276 R HA 0.888 5.229 4.340 0.000 0.000 0.260 276 R C -1.138 175.161 176.300 -0.003 0.000 1.086 276 R CA -1.005 55.094 56.100 -0.002 0.000 0.978 276 R CB 1.623 31.921 30.300 -0.003 0.000 1.215 276 R HN 0.992 nan 8.270 nan 0.000 0.480 277 V N -0.544 119.366 119.914 -0.007 0.000 2.925 277 V HA 0.854 4.974 4.120 0.000 0.000 0.311 277 V C -1.116 174.959 176.094 -0.033 0.000 1.104 277 V CA -0.837 61.459 62.300 -0.007 0.000 0.954 277 V CB 2.084 33.909 31.823 0.003 0.000 1.022 277 V HN 1.012 nan 8.190 nan 0.000 0.427 278 A N 4.643 127.434 122.820 -0.048 0.000 2.309 278 A HA 0.911 5.232 4.320 0.000 0.000 0.298 278 A C 0.090 177.516 177.584 -0.264 0.000 1.165 278 A CA 0.103 52.037 52.037 -0.171 0.000 0.821 278 A CB 1.017 19.898 19.000 -0.198 0.000 1.102 278 A HN 1.874 nan 8.150 nan 0.000 0.500 279 A N 2.544 125.182 122.820 -0.303 0.000 2.304 279 A HA 0.667 4.987 4.320 0.000 0.000 0.323 279 A C -0.719 176.654 177.584 -0.351 0.000 1.195 279 A CA -0.496 51.412 52.037 -0.215 0.000 0.826 279 A CB 0.260 19.213 19.000 -0.078 0.000 1.184 279 A HN 0.956 nan 8.150 nan 0.000 0.496 280 H N 0.666 119.796 119.070 0.100 0.000 2.489 280 H HA 0.454 5.010 4.556 0.000 0.000 0.343 280 H C -0.372 175.002 175.328 0.078 0.000 1.086 280 H CA -0.427 55.692 56.048 0.118 0.000 1.198 280 H CB 1.552 31.442 29.762 0.213 0.000 1.490 280 H HN 0.784 nan 8.280 nan 0.000 0.504 281 E N 3.874 124.177 120.200 0.171 0.000 2.200 281 E HA 0.341 4.691 4.350 0.000 0.000 0.283 281 E C -0.898 175.767 176.600 0.110 0.000 1.015 281 E CA -0.446 56.027 56.400 0.123 0.000 0.819 281 E CB 0.650 30.410 29.700 0.099 0.000 1.081 281 E HN 0.520 nan 8.360 nan 0.000 0.397 282 I N 5.251 125.858 120.570 0.060 0.000 2.436 282 I HA 0.312 4.482 4.170 0.000 0.000 0.289 282 I C -0.419 175.702 176.117 0.007 0.000 1.010 282 I CA -0.829 60.476 61.300 0.008 0.000 1.098 282 I CB 1.753 39.700 38.000 -0.088 0.000 1.266 282 I HN 0.521 nan 8.210 nan 0.000 0.434 283 M N 8.145 127.751 119.600 0.011 0.000 2.259 283 M HA 0.574 5.054 4.480 0.000 0.000 0.304 283 M C -1.740 174.558 176.300 -0.004 0.000 1.019 283 M CA -0.425 54.883 55.300 0.012 0.000 0.922 283 M CB 1.870 34.487 32.600 0.029 0.000 1.600 283 M HN 0.477 nan 8.290 nan 0.000 0.433 284 I N 2.829 123.392 120.570 -0.012 0.000 2.493 284 I HA 0.436 4.607 4.170 0.000 0.000 0.298 284 I C 0.985 177.094 176.117 -0.013 0.000 0.998 284 I CA -1.032 60.257 61.300 -0.019 0.000 1.137 284 I CB 2.110 40.091 38.000 -0.031 0.000 1.310 284 I HN 0.835 nan 8.210 nan 0.000 0.445 285 G N 2.741 111.532 108.800 -0.015 0.000 2.391 285 G HA2 0.279 4.239 3.960 0.000 0.000 0.234 285 G HA3 0.279 4.239 3.960 0.000 0.000 0.234 285 G C -0.273 174.619 174.900 -0.014 0.000 1.284 285 G CA 0.390 45.480 45.100 -0.015 0.000 0.873 285 G HN 0.579 nan 8.290 nan 0.000 0.549 286 T N 3.661 118.208 114.554 -0.012 0.000 3.767 286 T HA 0.398 4.748 4.350 0.000 0.000 0.360 286 T C -1.774 172.920 174.700 -0.009 0.000 1.181 286 T CA -0.553 61.541 62.100 -0.011 0.000 1.110 286 T CB 1.859 70.721 68.868 -0.009 0.000 1.201 286 T HN 0.194 nan 8.240 nan 0.000 0.474 287 P HA -0.266 nan 4.420 nan 0.000 0.222 287 P C 1.342 178.638 177.300 -0.008 0.000 1.157 287 P CA 2.187 65.281 63.100 -0.010 0.000 0.905 287 P CB 0.158 31.852 31.700 -0.009 0.000 0.792 288 A N -0.954 121.862 122.820 -0.006 0.000 1.851 288 A HA -0.207 4.113 4.320 0.000 0.000 0.216 288 A C 2.265 179.848 177.584 -0.002 0.000 1.195 288 A CA 1.934 53.969 52.037 -0.004 0.000 0.622 288 A CB -1.575 17.424 19.000 -0.003 0.000 0.831 288 A HN 0.127 nan 8.150 nan 0.000 0.444 289 I N -0.910 119.659 120.570 -0.001 0.000 2.226 289 I HA -0.276 3.894 4.170 0.000 0.000 0.245 289 I C 2.658 178.774 176.117 -0.003 0.000 1.100 289 I CA 1.031 62.331 61.300 0.001 0.000 1.374 289 I CB -0.551 37.450 38.000 0.003 0.000 1.057 289 I HN 0.249 nan 8.210 nan 0.000 0.413 290 R N 1.392 121.888 120.500 -0.007 0.000 2.168 290 R HA -0.231 4.109 4.340 0.000 0.000 0.242 290 R C 1.923 178.217 176.300 -0.010 0.000 1.123 290 R CA 1.901 57.995 56.100 -0.011 0.000 0.928 290 R CB -1.769 28.524 30.300 -0.013 0.000 0.873 290 R HN 0.429 nan 8.270 nan 0.000 0.434 291 N N 1.012 119.707 118.700 -0.008 0.000 2.011 291 N HA -0.164 4.576 4.740 0.000 0.000 0.199 291 N C 2.016 177.522 175.510 -0.005 0.000 1.047 291 N CA 1.305 54.350 53.050 -0.007 0.000 0.863 291 N CB -0.768 37.716 38.487 -0.006 0.000 1.056 291 N HN 0.177 nan 8.380 nan 0.000 0.427 292 L N 0.480 121.702 121.223 -0.002 0.000 2.151 292 L HA -0.268 4.072 4.340 0.000 0.000 0.219 292 L C 2.013 178.882 176.870 -0.001 0.000 1.083 292 L CA 1.286 56.127 54.840 0.001 0.000 0.782 292 L CB -0.478 41.585 42.059 0.006 0.000 0.891 292 L HN 0.242 nan 8.230 nan 0.000 0.439 293 I N -1.498 119.069 120.570 -0.005 0.000 2.260 293 I HA -0.223 3.948 4.170 0.000 0.000 0.237 293 I C 2.714 178.824 176.117 -0.013 0.000 1.075 293 I CA 0.686 61.981 61.300 -0.008 0.000 1.376 293 I CB -0.419 37.575 38.000 -0.012 0.000 1.107 293 I HN 0.173 nan 8.210 nan 0.000 0.420 294 R N 1.519 122.010 120.500 -0.016 0.000 2.154 294 R HA -0.196 4.145 4.340 0.000 0.000 0.236 294 R C 0.778 177.069 176.300 -0.015 0.000 1.121 294 R CA 1.625 57.714 56.100 -0.019 0.000 0.915 294 R CB -0.331 29.958 30.300 -0.018 0.000 0.856 294 R HN 0.365 nan 8.270 nan 0.000 0.431 295 E N -0.246 119.948 120.200 -0.011 0.000 2.447 295 E HA -0.114 4.236 4.350 0.000 0.000 0.259 295 E C 0.169 176.766 176.600 -0.006 0.000 1.196 295 E CA 0.250 56.645 56.400 -0.007 0.000 0.995 295 E CB 0.331 30.028 29.700 -0.005 0.000 0.974 295 E HN 0.271 nan 8.360 nan 0.000 0.465 296 D N -0.022 120.376 120.400 -0.003 0.000 2.339 296 D HA -0.015 4.625 4.640 0.000 0.000 0.217 296 D C -0.216 176.085 176.300 0.002 0.000 1.050 296 D CA 0.162 54.161 54.000 -0.001 0.000 0.856 296 D CB 0.276 41.077 40.800 0.000 0.000 0.922 296 D HN 0.082 nan 8.370 nan 0.000 0.518 297 K N 0.836 121.238 120.400 0.003 0.000 3.358 297 K HA 0.022 4.343 4.320 0.000 0.000 0.297 297 K C 1.215 177.820 176.600 0.009 0.000 1.064 297 K CA -0.065 56.225 56.287 0.006 0.000 1.144 297 K CB -0.110 32.394 32.500 0.006 0.000 1.289 297 K HN 0.076 nan 8.250 nan 0.000 0.372 298 V N 0.785 120.703 119.914 0.007 0.000 2.759 298 V HA -0.230 3.890 4.120 0.000 0.000 0.256 298 V C 2.079 178.180 176.094 0.011 0.000 1.080 298 V CA 1.758 64.063 62.300 0.007 0.000 1.101 298 V CB -0.239 31.586 31.823 0.003 0.000 0.698 298 V HN 0.535 nan 8.190 nan 0.000 0.477 299 A N 0.230 123.057 122.820 0.011 0.000 1.870 299 A HA -0.327 3.993 4.320 0.000 0.000 0.219 299 A C 1.648 179.254 177.584 0.036 0.000 1.224 299 A CA 2.169 54.216 52.037 0.016 0.000 0.650 299 A CB -0.734 18.275 19.000 0.016 0.000 0.836 299 A HN 0.743 nan 8.150 nan 0.000 0.454 300 Q N -0.813 119.008 119.800 0.036 0.000 2.800 300 Q HA 0.272 4.612 4.340 0.000 0.000 0.261 300 Q C 0.698 176.731 176.000 0.056 0.000 1.093 300 Q CA 0.480 56.312 55.803 0.048 0.000 0.943 300 Q CB -0.423 28.334 28.738 0.031 0.000 1.591 300 Q HN 0.798 nan 8.270 nan 0.000 0.429 301 M N -1.670 117.976 119.600 0.077 0.000 2.858 301 M HA 0.023 4.503 4.480 0.000 0.000 0.255 301 M C 1.406 177.795 176.300 0.149 0.000 1.336 301 M CA 0.771 56.118 55.300 0.079 0.000 1.220 301 M CB 0.052 32.684 32.600 0.053 0.000 1.252 301 M HN 0.378 nan 8.290 nan 0.000 0.538 302 Y N 1.029 121.330 120.300 0.001 0.000 2.030 302 Y HA -0.395 4.156 4.550 0.001 0.000 0.272 302 Y C 2.654 178.553 175.900 -0.001 0.000 1.185 302 Y CA 1.942 60.043 58.100 0.002 0.000 1.120 302 Y CB -0.249 38.213 38.460 0.003 0.000 0.955 302 Y HN 0.580 nan 8.280 nan 0.000 0.495 303 S N 0.033 115.779 115.700 0.076 0.000 2.402 303 S HA -0.193 4.277 4.470 0.000 0.000 0.229 303 S C 2.023 176.615 174.600 -0.014 0.000 1.021 303 S CA 0.741 58.921 58.200 -0.033 0.000 0.974 303 S CB -0.734 62.459 63.200 -0.011 0.000 0.800 303 S HN 0.511 nan 8.310 nan 0.000 0.484 304 A N 2.280 125.115 122.820 0.025 0.000 1.892 304 A HA -0.006 4.314 4.320 0.000 0.000 0.218 304 A C 2.228 179.821 177.584 0.014 0.000 1.188 304 A CA 1.740 53.788 52.037 0.019 0.000 0.631 304 A CB -0.901 18.117 19.000 0.031 0.000 0.822 304 A HN 0.628 nan 8.150 nan 0.000 0.447 305 I N -0.914 119.678 120.570 0.037 0.000 2.353 305 I HA -0.264 3.907 4.170 0.000 0.000 0.248 305 I C 2.641 178.751 176.117 -0.011 0.000 1.119 305 I CA 1.305 62.624 61.300 0.031 0.000 1.417 305 I CB -0.424 37.629 38.000 0.089 0.000 1.078 305 I HN 0.409 nan 8.210 nan 0.000 0.421 306 Q N 0.127 119.895 119.800 -0.052 0.000 2.224 306 Q HA -0.150 4.190 4.340 0.000 0.000 0.203 306 Q C 1.925 177.888 176.000 -0.061 0.000 0.970 306 Q CA 1.901 57.649 55.803 -0.091 0.000 0.865 306 Q CB -0.093 28.544 28.738 -0.168 0.000 0.922 306 Q HN 0.613 nan 8.270 nan 0.000 0.445 307 T N -4.342 110.186 114.554 -0.043 0.000 3.086 307 T HA 0.168 4.518 4.350 0.000 0.000 0.250 307 T C 1.431 176.116 174.700 -0.025 0.000 1.074 307 T CA 0.302 62.382 62.100 -0.033 0.000 0.988 307 T CB 0.554 69.406 68.868 -0.027 0.000 0.988 307 T HN 0.214 nan 8.240 nan 0.000 0.530 308 G N 0.713 109.499 108.800 -0.023 0.000 2.985 308 G HA2 0.339 4.300 3.960 0.000 0.000 0.209 308 G HA3 0.339 4.300 3.960 0.000 0.000 0.209 308 G C 1.438 176.321 174.900 -0.027 0.000 1.165 308 G CA 0.138 45.226 45.100 -0.021 0.000 0.776 308 G HN 0.554 nan 8.290 nan 0.000 0.541 309 G N 1.764 110.546 108.800 -0.030 0.000 2.728 309 G HA2 -0.412 3.548 3.960 0.000 0.000 0.224 309 G HA3 -0.412 3.548 3.960 0.000 0.000 0.224 309 G C 2.180 177.059 174.900 -0.034 0.000 1.139 309 G CA 2.135 47.215 45.100 -0.032 0.000 0.761 309 G HN 0.819 nan 8.290 nan 0.000 0.621 310 S N 0.047 115.729 115.700 -0.030 0.000 2.461 310 S HA 0.189 4.659 4.470 0.000 0.000 0.228 310 S C 2.164 176.744 174.600 -0.033 0.000 1.005 310 S CA 0.782 58.964 58.200 -0.029 0.000 0.942 310 S CB -0.140 63.046 63.200 -0.023 0.000 0.776 310 S HN 0.327 nan 8.310 nan 0.000 0.514 311 L N 0.992 122.194 121.223 -0.035 0.000 2.552 311 L HA 0.257 4.597 4.340 0.000 0.000 0.227 311 L C 1.814 178.648 176.870 -0.059 0.000 1.146 311 L CA 0.516 55.332 54.840 -0.040 0.000 0.858 311 L CB -0.702 41.336 42.059 -0.035 0.000 0.969 311 L HN 0.631 nan 8.230 nan 0.000 0.451 312 G N -0.330 108.433 108.800 -0.061 0.000 2.134 312 G HA2 -0.241 3.719 3.960 0.000 0.000 0.209 312 G HA3 -0.241 3.719 3.960 0.000 0.000 0.209 312 G C 0.249 175.094 174.900 -0.093 0.000 0.993 312 G CA -0.253 44.797 45.100 -0.084 0.000 0.669 312 G HN 0.166 nan 8.290 nan 0.000 0.519 313 M N 0.001 119.563 119.600 -0.063 0.000 2.157 313 M HA 0.526 5.007 4.480 0.000 0.000 0.304 313 M C 0.642 176.922 176.300 -0.034 0.000 1.171 313 M CA 0.344 55.615 55.300 -0.048 0.000 1.157 313 M CB 0.862 33.447 32.600 -0.024 0.000 1.403 313 M HN 0.533 nan 8.290 nan 0.000 0.473 314 Q N -0.408 119.387 119.800 -0.009 0.000 2.468 314 Q HA 0.346 4.687 4.340 0.000 0.000 0.263 314 Q C -1.557 174.474 176.000 0.051 0.000 0.979 314 Q CA -0.808 55.000 55.803 0.008 0.000 0.932 314 Q CB 0.939 29.679 28.738 0.004 0.000 1.462 314 Q HN 0.557 nan 8.270 nan 0.000 0.403 315 T N 2.650 117.237 114.554 0.055 0.000 2.903 315 T HA 0.038 4.389 4.350 0.000 0.000 0.314 315 T C 1.218 175.986 174.700 0.113 0.000 1.078 315 T CA -0.032 62.147 62.100 0.131 0.000 1.114 315 T CB 0.480 69.392 68.868 0.072 0.000 0.987 315 T HN 0.586 nan 8.240 nan 0.000 0.548 316 L N 2.981 124.288 121.223 0.141 0.000 1.976 316 L HA -0.079 4.261 4.340 0.000 0.000 0.209 316 L C 1.904 178.821 176.870 0.078 0.000 1.071 316 L CA 2.060 56.957 54.840 0.096 0.000 0.746 316 L CB -0.847 41.260 42.059 0.080 0.000 0.890 316 L HN 0.615 nan 8.230 nan 0.000 0.432 317 D N -0.471 119.987 120.400 0.097 0.000 2.126 317 D HA -0.319 4.321 4.640 0.000 0.000 0.190 317 D C 2.217 178.541 176.300 0.040 0.000 1.001 317 D CA 2.151 56.191 54.000 0.067 0.000 0.841 317 D CB -0.394 40.455 40.800 0.080 0.000 0.949 317 D HN 0.481 nan 8.370 nan 0.000 0.446 318 M N 0.233 119.852 119.600 0.032 0.000 2.088 318 M HA -0.274 4.206 4.480 0.000 0.000 0.256 318 M C 2.357 178.669 176.300 0.021 0.000 1.071 318 M CA 1.774 57.080 55.300 0.011 0.000 1.097 318 M CB -0.314 32.285 32.600 -0.002 0.000 1.315 318 M HN 0.312 nan 8.290 nan 0.000 0.406 319 C N 0.795 120.117 119.300 0.036 0.000 2.413 319 C HA -0.158 4.302 4.460 0.000 0.000 0.276 319 C C 2.522 177.533 174.990 0.035 0.000 1.236 319 C CA 1.201 60.245 59.018 0.044 0.000 1.735 319 C CB -1.305 26.474 27.740 0.066 0.000 2.031 319 C HN 0.684 nan 8.230 nan 0.000 0.474 320 L N 1.905 123.146 121.223 0.030 0.000 1.963 320 L HA -0.265 4.075 4.340 0.000 0.000 0.220 320 L C 2.880 179.761 176.870 0.018 0.000 1.076 320 L CA 2.748 57.601 54.840 0.021 0.000 0.772 320 L CB -0.947 41.125 42.059 0.021 0.000 0.892 320 L HN 0.532 nan 8.230 nan 0.000 0.435 321 K N 0.260 120.669 120.400 0.016 0.000 2.077 321 K HA -0.216 4.104 4.320 0.000 0.000 0.213 321 K C 2.036 178.642 176.600 0.011 0.000 1.051 321 K CA 1.848 58.141 56.287 0.011 0.000 0.929 321 K CB -1.276 31.229 32.500 0.007 0.000 0.715 321 K HN 0.318 nan 8.250 nan 0.000 0.451 322 G N 2.368 111.176 108.800 0.014 0.000 2.574 322 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 322 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 322 G C 1.498 176.408 174.900 0.017 0.000 1.173 322 G CA 1.449 46.559 45.100 0.016 0.000 0.772 322 G HN 0.301 nan 8.290 nan 0.000 0.585 323 L N 1.869 123.103 121.223 0.019 0.000 2.651 323 L HA -0.078 4.262 4.340 0.000 0.000 0.236 323 L C 2.905 179.782 176.870 0.012 0.000 1.173 323 L CA 0.380 55.231 54.840 0.017 0.000 0.843 323 L CB -0.730 41.339 42.059 0.016 0.000 0.964 323 L HN 0.334 nan 8.230 nan 0.000 0.454 324 V N -1.424 118.496 119.914 0.010 0.000 2.220 324 V HA -0.156 3.965 4.120 0.000 0.000 0.246 324 V C 1.894 177.992 176.094 0.008 0.000 1.049 324 V CA 0.773 63.078 62.300 0.008 0.000 1.003 324 V CB -1.268 30.558 31.823 0.006 0.000 0.634 324 V HN 0.313 nan 8.190 nan 0.000 0.444 329 I N 0.427 121.001 120.570 0.006 0.000 8.594 329 I HA -0.193 3.978 4.170 0.000 0.000 0.126 329 I C 0.203 176.322 176.117 0.004 0.000 1.734 329 I CA 1.479 62.782 61.300 0.004 0.000 2.198 329 I CB -0.318 37.685 38.000 0.005 0.000 3.637 329 I HN 0.928 nan 8.210 nan 0.000 0.216 330 S N 0.871 116.573 115.700 0.004 0.000 2.656 330 S HA 0.687 5.157 4.470 0.000 0.000 0.273 330 S C 0.419 175.022 174.600 0.004 0.000 1.168 330 S CA -0.035 58.167 58.200 0.004 0.000 0.817 330 S CB 1.742 64.944 63.200 0.003 0.000 1.146 330 S HN 0.890 nan 8.310 nan 0.000 0.475 331 R N 0.618 121.120 120.500 0.004 0.000 2.055 331 R HA 0.041 4.381 4.340 0.000 0.000 0.226 331 R C 1.757 178.060 176.300 0.005 0.000 1.135 331 R CA 1.770 57.873 56.100 0.005 0.000 0.959 331 R CB -0.800 29.502 30.300 0.005 0.000 0.854 331 R HN 0.857 nan 8.270 nan 0.000 0.431 332 E N 0.678 120.880 120.200 0.004 0.000 2.072 332 E HA -0.299 4.051 4.350 0.000 0.000 0.218 332 E C 1.773 178.375 176.600 0.003 0.000 1.051 332 E CA 2.530 58.932 56.400 0.003 0.000 0.880 332 E CB -0.456 29.246 29.700 0.003 0.000 0.783 332 E HN 0.546 nan 8.360 nan 0.000 0.473 333 N N 0.856 119.558 118.700 0.003 0.000 2.025 333 N HA -0.216 4.524 4.740 0.000 0.000 0.194 333 N C 1.979 177.491 175.510 0.003 0.000 1.044 333 N CA 1.159 54.211 53.050 0.002 0.000 0.851 333 N CB -0.387 38.100 38.487 0.001 0.000 1.036 333 N HN 0.195 nan 8.380 nan 0.000 0.422 334 A N 1.796 124.618 122.820 0.004 0.000 1.929 334 A HA -0.353 3.967 4.320 0.000 0.000 0.221 334 A C 2.133 179.722 177.584 0.009 0.000 1.211 334 A CA 2.413 54.454 52.037 0.006 0.000 0.657 334 A CB -1.046 17.958 19.000 0.008 0.000 0.827 334 A HN 0.424 nan 8.150 nan 0.000 0.462 335 R N -0.188 120.317 120.500 0.008 0.000 2.119 335 R HA -0.199 4.141 4.340 0.000 0.000 0.246 335 R C 1.671 177.976 176.300 0.009 0.000 1.146 335 R CA 2.017 58.123 56.100 0.009 0.000 0.962 335 R CB -0.446 29.859 30.300 0.008 0.000 0.863 335 R HN 0.535 nan 8.270 nan 0.000 0.442 336 E N 0.260 120.463 120.200 0.006 0.000 2.463 336 E HA -0.154 4.197 4.350 0.000 0.000 0.201 336 E C 0.876 177.479 176.600 0.004 0.000 1.045 336 E CA 1.114 57.517 56.400 0.004 0.000 0.872 336 E CB 0.185 29.886 29.700 0.002 0.000 0.797 336 E HN 0.585 nan 8.360 nan 0.000 0.538 337 K N -0.851 119.553 120.400 0.006 0.000 2.538 337 K HA 0.259 4.579 4.320 0.000 0.000 0.215 337 K C 0.681 177.290 176.600 0.014 0.000 1.345 337 K CA 0.106 56.397 56.287 0.006 0.000 0.985 337 K CB 0.903 33.404 32.500 0.002 0.000 1.116 337 K HN -0.076 nan 8.250 nan 0.000 0.582 338 A N 2.573 125.405 122.820 0.019 0.000 2.613 338 A HA -0.125 4.196 4.320 0.000 0.000 0.230 338 A C 1.251 178.856 177.584 0.035 0.000 1.051 338 A CA 0.627 52.683 52.037 0.031 0.000 0.754 338 A CB 0.229 19.247 19.000 0.030 0.000 0.979 338 A HN 0.334 nan 8.150 nan 0.000 0.510 339 K N 1.127 121.560 120.400 0.055 0.000 2.167 339 K HA 0.056 4.376 4.320 0.000 0.000 0.203 339 K C 0.490 177.123 176.600 0.056 0.000 1.052 339 K CA 1.419 57.735 56.287 0.048 0.000 0.956 339 K CB -0.173 32.363 32.500 0.060 0.000 0.735 339 K HN 0.830 nan 8.250 nan 0.000 0.451 340 I N 0.145 120.757 120.570 0.071 0.000 2.623 340 I HA 0.439 4.609 4.170 0.000 0.000 0.275 340 I C -2.791 173.349 176.117 0.039 0.000 1.108 340 I CA -2.658 58.677 61.300 0.057 0.000 1.120 340 I CB 1.459 39.504 38.000 0.075 0.000 1.249 340 I HN -0.182 nan 8.210 nan 0.000 0.500 341 P HA 0.088 nan 4.420 nan 0.000 0.264 341 P C -0.497 176.814 177.300 0.017 0.000 1.183 341 P CA 0.760 63.873 63.100 0.020 0.000 0.763 341 P CB 0.644 32.353 31.700 0.015 0.000 0.807 342 E N 0.000 120.208 120.200 0.014 0.000 2.725 342 E HA 0.000 4.350 4.350 0.000 0.000 0.291 342 E CA 0.000 56.407 56.400 0.011 0.000 0.976 342 E CB 0.000 29.707 29.700 0.012 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440