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 3cjj_1_A DATA FIRST_RESID 22 DATA SEQUENCE MAQNITARIG EPLVLKcKGA PKKPPQRLEW KLNTGRTEAW KVLSPQGGGP DATA SEQUENCE WDSVARVLPN GSLFLPAVGI QDEGIFRcQA MNRNGKETKS NYRVRVYQIP DATA SEQUENCE GKPEIVDSAS ELTAGVPNKV GTcVSEGSYP AGTLSWHLDG KPLVPNEKGV DATA SEQUENCE SVKEQTRRHP ETGLFTLQSE LMVTPARGGD PRPTFScSFS PGLPRHRALR DATA SEQUENCE TAPIQPRVWE PVPLEEVQL 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.294 176.300 -0.010 0.000 1.140 22 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 22 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 23 A N 2.201 125.029 122.820 0.013 0.000 2.362 23 A HA 0.463 4.783 4.320 0.001 0.000 0.276 23 A C 0.063 177.668 177.584 0.035 0.000 1.153 23 A CA 0.026 52.075 52.037 0.021 0.000 0.813 23 A CB 0.338 19.382 19.000 0.073 0.000 1.081 23 A HN 0.407 nan 8.150 nan 0.000 0.507 24 Q N 2.654 122.462 119.800 0.014 0.000 2.296 24 Q HA 0.099 4.439 4.340 0.001 0.000 0.262 24 Q C -0.609 175.493 176.000 0.169 0.000 0.981 24 Q CA -0.405 55.446 55.803 0.079 0.000 0.905 24 Q CB 0.407 29.184 28.738 0.066 0.000 1.186 24 Q HN 0.776 nan 8.270 nan 0.000 0.399 25 N N 5.076 123.857 118.700 0.135 0.000 2.458 25 N HA 0.224 4.964 4.740 0.001 0.000 0.270 25 N C -0.679 174.911 175.510 0.134 0.000 1.102 25 N CA 0.043 53.173 53.050 0.133 0.000 0.967 25 N CB 0.788 39.331 38.487 0.092 0.000 1.078 25 N HN 0.502 nan 8.380 nan 0.000 0.471 26 I N 1.585 122.227 120.570 0.120 0.000 2.474 26 I HA 0.269 4.439 4.170 0.001 0.000 0.294 26 I C 0.397 176.550 176.117 0.060 0.000 1.005 26 I CA -0.399 60.938 61.300 0.062 0.000 1.113 26 I CB 1.607 39.588 38.000 -0.032 0.000 1.289 26 I HN 0.228 nan 8.210 nan 0.000 0.436 27 T N 5.267 119.863 114.554 0.072 0.000 2.797 27 T HA 0.785 5.136 4.350 0.001 0.000 0.279 27 T C -0.271 174.524 174.700 0.160 0.000 0.991 27 T CA -0.546 61.631 62.100 0.128 0.000 0.979 27 T CB 1.784 70.719 68.868 0.110 0.000 0.943 27 T HN 0.734 nan 8.240 nan 0.000 0.444 28 A N 3.083 126.013 122.820 0.184 0.000 2.422 28 A HA 0.735 5.055 4.320 0.001 0.000 0.302 28 A C -0.341 177.197 177.584 -0.076 0.000 1.041 28 A CA -0.886 51.190 52.037 0.066 0.000 0.708 28 A CB 1.328 20.294 19.000 -0.057 0.000 1.257 28 A HN 0.770 nan 8.150 nan 0.000 0.414 29 R N 2.437 122.746 120.500 -0.319 0.000 2.389 29 R HA 0.395 4.736 4.340 0.001 0.000 0.295 29 R C -0.421 175.631 176.300 -0.413 0.000 1.075 29 R CA -0.354 55.262 56.100 -0.807 0.000 1.005 29 R CB 0.206 30.099 30.300 -0.679 0.000 0.987 29 R HN 0.710 nan 8.270 nan 0.000 0.452 30 I N 3.735 124.075 120.570 -0.384 0.000 2.845 30 I HA -0.146 4.024 4.170 0.001 0.000 0.296 30 I C 1.485 177.474 176.117 -0.214 0.000 1.216 30 I CA 1.850 63.004 61.300 -0.244 0.000 1.438 30 I CB 0.653 38.529 38.000 -0.208 0.000 1.342 30 I HN 1.083 nan 8.210 nan 0.000 0.577 31 G N 4.009 112.700 108.800 -0.181 0.000 2.234 31 G HA2 -0.174 3.786 3.960 0.001 0.000 0.235 31 G HA3 -0.174 3.786 3.960 0.001 0.000 0.235 31 G C 0.137 174.956 174.900 -0.135 0.000 0.997 31 G CA -0.445 44.565 45.100 -0.149 0.000 0.623 31 G HN 0.550 nan 8.290 nan 0.000 0.514 32 E N 1.467 121.578 120.200 -0.148 0.000 2.222 32 E HA 0.507 4.857 4.350 0.001 0.000 0.267 32 E C -2.397 174.122 176.600 -0.135 0.000 0.963 32 E CA -1.764 54.568 56.400 -0.112 0.000 0.837 32 E CB 2.184 31.823 29.700 -0.103 0.000 1.183 32 E HN 0.234 nan 8.360 nan 0.000 0.403 33 P HA 0.204 nan 4.420 nan 0.000 0.274 33 P C -0.681 176.528 177.300 -0.152 0.000 1.237 33 P CA -0.503 62.507 63.100 -0.150 0.000 0.793 33 P CB 0.820 32.566 31.700 0.076 0.000 0.977 34 L N 2.325 123.387 121.223 -0.268 0.000 2.431 34 L HA 0.449 4.790 4.340 0.001 0.000 0.266 34 L C -1.293 175.501 176.870 -0.127 0.000 0.978 34 L CA -0.798 53.927 54.840 -0.192 0.000 0.822 34 L CB 2.212 44.102 42.059 -0.281 0.000 1.310 34 L HN 0.062 nan 8.230 nan 0.000 0.409 35 V N 5.903 125.795 119.914 -0.037 0.000 2.448 35 V HA 0.510 4.630 4.120 0.001 0.000 0.295 35 V C -0.288 175.716 176.094 -0.149 0.000 1.025 35 V CA -0.530 61.773 62.300 0.004 0.000 0.859 35 V CB 1.527 33.408 31.823 0.097 0.000 0.988 35 V HN 0.594 nan 8.190 nan 0.000 0.431 36 L N 4.936 126.014 121.223 -0.241 0.000 2.305 36 L HA 0.534 4.874 4.340 0.001 0.000 0.284 36 L C 0.236 177.136 176.870 0.050 0.000 1.013 36 L CA -0.650 53.993 54.840 -0.328 0.000 0.819 36 L CB 1.530 43.245 42.059 -0.574 0.000 1.227 36 L HN 0.539 nan 8.230 nan 0.000 0.417 37 K N 1.620 122.124 120.400 0.173 0.000 2.350 37 K HA 0.150 4.470 4.320 0.001 0.000 0.279 37 K C -0.415 176.530 176.600 0.574 0.000 1.027 37 K CA -0.292 56.202 56.287 0.345 0.000 0.969 37 K CB 1.289 33.945 32.500 0.261 0.000 0.954 37 K HN 0.533 nan 8.250 nan 0.000 0.474 38 c N 5.627 124.519 118.600 0.487 0.000 2.176 38 c HA 0.178 4.748 4.570 0.001 0.000 0.329 38 c C 0.006 174.170 174.090 0.124 0.000 1.113 38 c CA -0.895 55.580 56.329 0.242 0.000 1.562 38 c CB -1.241 41.373 42.510 0.172 0.000 2.040 38 c HN 0.666 nan 8.230 nan 0.000 0.460 39 K N 3.622 124.077 120.400 0.091 0.000 2.489 39 K HA 0.307 4.627 4.320 0.001 0.000 0.278 39 K C 1.337 177.944 176.600 0.012 0.000 1.000 39 K CA 1.085 57.405 56.287 0.056 0.000 1.012 39 K CB 0.277 32.798 32.500 0.034 0.000 0.903 39 K HN 1.104 nan 8.250 nan 0.000 0.485 40 G N 1.128 109.942 108.800 0.022 0.000 2.184 40 G HA2 -0.348 3.612 3.960 0.001 0.000 0.264 40 G HA3 -0.348 3.612 3.960 0.001 0.000 0.264 40 G C 0.289 175.195 174.900 0.011 0.000 0.975 40 G CA 0.212 45.317 45.100 0.008 0.000 0.642 40 G HN 0.892 nan 8.290 nan 0.000 0.536 41 A N 0.904 123.739 122.820 0.026 0.000 2.477 41 A HA 0.614 4.935 4.320 0.001 0.000 0.246 41 A C -1.085 176.524 177.584 0.041 0.000 1.078 41 A CA -0.433 51.626 52.037 0.036 0.000 0.770 41 A CB 0.086 19.129 19.000 0.071 0.000 1.011 41 A HN 0.228 nan 8.150 nan 0.000 0.494 42 P HA 0.018 nan 4.420 nan 0.000 0.266 42 P C 0.526 177.851 177.300 0.043 0.000 1.193 42 P CA 0.085 63.204 63.100 0.033 0.000 0.770 42 P CB 0.454 32.170 31.700 0.027 0.000 0.836 43 K N 1.421 121.843 120.400 0.037 0.000 2.211 43 K HA -0.138 4.182 4.320 0.001 0.000 0.204 43 K C 0.897 177.519 176.600 0.037 0.000 1.047 43 K CA 1.410 57.720 56.287 0.038 0.000 0.935 43 K CB -0.092 32.425 32.500 0.029 0.000 0.728 43 K HN 0.544 nan 8.250 nan 0.000 0.452 44 K N -0.491 119.929 120.400 0.033 0.000 2.533 44 K HA 0.357 4.677 4.320 0.001 0.000 0.272 44 K C -3.245 173.374 176.600 0.032 0.000 0.985 44 K CA -2.103 54.203 56.287 0.031 0.000 0.876 44 K CB 1.823 34.335 32.500 0.021 0.000 1.452 44 K HN -0.371 nan 8.250 nan 0.000 0.439 45 P HA 0.135 nan 4.420 nan 0.000 0.269 45 P C -2.308 175.007 177.300 0.024 0.000 1.215 45 P CA -0.683 62.436 63.100 0.032 0.000 0.780 45 P CB -0.323 31.396 31.700 0.032 0.000 0.898 46 P HA 0.230 nan 4.420 nan 0.000 0.274 46 P C -1.064 176.253 177.300 0.029 0.000 1.231 46 P CA -0.073 63.043 63.100 0.027 0.000 0.790 46 P CB 0.749 32.462 31.700 0.021 0.000 0.951 47 Q N 0.545 120.366 119.800 0.035 0.000 2.315 47 Q HA 0.419 4.759 4.340 0.001 0.000 0.273 47 Q C -0.636 175.384 176.000 0.032 0.000 1.053 47 Q CA -0.521 55.304 55.803 0.036 0.000 0.817 47 Q CB 2.780 31.549 28.738 0.053 0.000 1.326 47 Q HN 0.291 nan 8.270 nan 0.000 0.423 48 R N 2.397 122.908 120.500 0.019 0.000 2.233 48 R HA 0.517 4.857 4.340 0.001 0.000 0.334 48 R C -0.999 175.302 176.300 0.002 0.000 1.037 48 R CA -0.355 55.753 56.100 0.012 0.000 0.920 48 R CB 0.000 30.302 30.300 0.002 0.000 1.137 48 R HN 0.471 nan 8.270 nan 0.000 0.492 49 L N -1.442 119.788 121.223 0.012 0.000 2.540 49 L HA 0.661 5.002 4.340 0.001 0.000 0.256 49 L C -1.082 175.792 176.870 0.007 0.000 1.001 49 L CA -0.858 53.973 54.840 -0.016 0.000 0.843 49 L CB 2.402 44.453 42.059 -0.013 0.000 1.436 49 L HN 0.314 nan 8.230 nan 0.000 0.410 50 E N 0.613 120.781 120.200 -0.052 0.000 2.308 50 E HA 0.507 4.858 4.350 0.001 0.000 0.275 50 E C -2.137 174.434 176.600 -0.048 0.000 0.890 50 E CA -0.434 55.977 56.400 0.017 0.000 0.754 50 E CB 1.611 31.317 29.700 0.010 0.000 1.207 50 E HN 0.627 nan 8.360 nan 0.000 0.426 51 W N 2.676 124.031 121.300 0.091 0.000 2.469 51 W HA 0.439 5.099 4.660 0.001 0.000 0.320 51 W C -0.182 176.409 176.519 0.120 0.000 1.086 51 W CA -0.416 57.005 57.345 0.127 0.000 1.211 51 W CB 1.292 30.846 29.460 0.156 0.000 1.298 51 W HN 0.121 nan 8.180 nan 0.000 0.525 52 K N 3.415 124.036 120.400 0.368 0.000 2.397 52 K HA 0.599 4.919 4.320 0.001 0.000 0.253 52 K C -1.472 175.421 176.600 0.489 0.000 0.932 52 K CA -1.080 55.419 56.287 0.355 0.000 0.795 52 K CB 1.990 34.599 32.500 0.182 0.000 1.159 52 K HN 0.127 nan 8.250 nan 0.000 0.424 53 L N 2.223 123.661 121.223 0.359 0.000 2.365 53 L HA 0.408 4.748 4.340 0.001 0.000 0.273 53 L C -0.553 176.150 176.870 -0.279 0.000 1.000 53 L CA -0.482 54.327 54.840 -0.052 0.000 0.819 53 L CB 1.652 43.549 42.059 -0.271 0.000 1.284 53 L HN 0.564 nan 8.230 nan 0.000 0.418 54 N N 1.711 120.003 118.700 -0.681 0.000 2.576 54 N HA 0.522 5.262 4.740 0.001 0.000 0.269 54 N C -1.413 173.767 175.510 -0.550 0.000 1.058 54 N CA -0.030 52.479 53.050 -0.903 0.000 0.860 54 N CB 1.543 39.011 38.487 -1.698 0.000 1.249 54 N HN 0.758 nan 8.380 nan 0.000 0.525 55 T N -0.616 113.702 114.554 -0.394 0.000 2.883 55 T HA 0.726 5.076 4.350 0.001 0.000 0.301 55 T C 0.728 175.327 174.700 -0.168 0.000 1.158 55 T CA 0.066 62.014 62.100 -0.253 0.000 1.007 55 T CB 1.719 70.425 68.868 -0.269 0.000 1.186 55 T HN 0.575 nan 8.240 nan 0.000 0.499 56 G N 2.575 111.315 108.800 -0.101 0.000 2.596 56 G HA2 -0.350 3.610 3.960 0.001 0.000 0.295 56 G HA3 -0.350 3.610 3.960 0.001 0.000 0.295 56 G C 0.568 175.421 174.900 -0.078 0.000 1.240 56 G CA 1.112 46.166 45.100 -0.076 0.000 0.985 56 G HN 1.470 nan 8.290 nan 0.000 0.555 57 R N -0.446 120.010 120.500 -0.073 0.000 2.397 57 R HA 0.358 4.698 4.340 0.001 0.000 0.241 57 R C 0.517 176.778 176.300 -0.066 0.000 0.914 57 R CA 0.880 56.945 56.100 -0.059 0.000 1.071 57 R CB -0.096 30.178 30.300 -0.044 0.000 1.116 57 R HN 0.545 nan 8.270 nan 0.000 0.524 58 T N 0.661 115.165 114.554 -0.083 0.000 2.794 58 T HA 0.182 4.532 4.350 0.001 0.000 0.296 58 T C 0.501 175.135 174.700 -0.109 0.000 0.949 58 T CA -0.620 61.431 62.100 -0.082 0.000 1.101 58 T CB 2.054 70.874 68.868 -0.080 0.000 0.905 58 T HN 0.173 nan 8.240 nan 0.000 0.516 59 E N 1.293 121.442 120.200 -0.085 0.000 2.158 59 E HA 0.087 4.437 4.350 0.001 0.000 0.191 59 E C 1.119 177.647 176.600 -0.120 0.000 0.982 59 E CA 0.177 56.518 56.400 -0.098 0.000 0.823 59 E CB 0.190 29.861 29.700 -0.048 0.000 0.766 59 E HN 0.785 nan 8.360 nan 0.000 0.468 60 A N 1.096 123.878 122.820 -0.063 0.000 2.371 60 A HA 0.176 4.497 4.320 0.001 0.000 0.257 60 A C -0.884 176.681 177.584 -0.031 0.000 1.089 60 A CA -0.412 51.629 52.037 0.007 0.000 0.794 60 A CB -0.003 19.026 19.000 0.049 0.000 1.029 60 A HN 0.116 nan 8.150 nan 0.000 0.488 61 W N 1.612 122.900 121.300 -0.020 0.000 2.223 61 W HA 0.344 5.004 4.660 0.000 0.000 0.334 61 W C 0.488 176.995 176.519 -0.020 0.000 1.334 61 W CA 0.505 57.836 57.345 -0.025 0.000 1.246 61 W CB 0.597 30.050 29.460 -0.012 0.000 1.184 61 W HN 0.510 nan 8.180 nan 0.000 0.563 62 K N 2.162 122.665 120.400 0.171 0.000 2.164 62 K HA 0.631 4.951 4.320 0.001 0.000 0.258 62 K C -1.105 175.588 176.600 0.156 0.000 0.951 62 K CA -1.092 55.261 56.287 0.109 0.000 0.844 62 K CB 1.910 34.425 32.500 0.025 0.000 1.099 62 K HN 0.105 nan 8.250 nan 0.000 0.435 63 V N 4.193 124.186 119.914 0.131 0.000 2.384 63 V HA 0.375 4.496 4.120 0.001 0.000 0.287 63 V C -0.691 175.485 176.094 0.137 0.000 1.020 63 V CA -0.933 61.453 62.300 0.143 0.000 0.850 63 V CB 0.917 32.804 31.823 0.106 0.000 0.987 63 V HN 0.544 nan 8.190 nan 0.000 0.436 64 L N 3.867 125.204 121.223 0.190 0.000 2.342 64 L HA 0.818 5.158 4.340 0.001 0.000 0.271 64 L C 0.179 177.184 176.870 0.225 0.000 1.008 64 L CA 0.156 55.107 54.840 0.186 0.000 0.818 64 L CB 2.245 44.408 42.059 0.175 0.000 1.296 64 L HN 0.669 nan 8.230 nan 0.000 0.427 65 S N 0.392 116.198 115.700 0.175 0.000 2.661 65 S HA 0.651 5.121 4.470 0.001 0.000 0.285 65 S C -2.787 171.905 174.600 0.153 0.000 1.138 65 S CA -1.333 56.967 58.200 0.166 0.000 0.855 65 S CB 1.942 65.209 63.200 0.110 0.000 1.136 65 S HN 0.293 nan 8.310 nan 0.000 0.484 66 P HA 0.185 nan 4.420 nan 0.000 0.262 66 P C 0.083 177.438 177.300 0.092 0.000 1.182 66 P CA 0.898 64.070 63.100 0.120 0.000 0.761 66 P CB 0.538 32.298 31.700 0.100 0.000 0.795 67 Q N 2.981 122.835 119.800 0.089 0.000 7.941 67 Q HA 0.052 4.392 4.340 0.001 0.000 0.369 67 Q C 0.078 176.127 176.000 0.082 0.000 0.943 67 Q CA 1.187 57.035 55.803 0.074 0.000 0.541 67 Q CB -0.784 27.996 28.738 0.069 0.000 0.167 67 Q HN 0.450 nan 8.270 nan 0.000 0.898 68 G N 0.001 108.862 108.800 0.101 0.000 4.973 68 G HA2 0.587 4.548 3.960 0.001 0.000 0.211 68 G HA3 0.587 4.548 3.960 0.001 0.000 0.211 68 G C -0.114 174.847 174.900 0.101 0.000 0.784 68 G CA 0.489 45.651 45.100 0.104 0.000 0.657 68 G HN 1.129 nan 8.290 nan 0.000 0.480 69 G N -0.647 108.211 108.800 0.097 0.000 2.588 69 G HA2 0.507 4.467 3.960 0.001 0.000 0.239 69 G HA3 0.507 4.467 3.960 0.001 0.000 0.239 69 G C 0.361 175.312 174.900 0.085 0.000 1.275 69 G CA 0.006 45.168 45.100 0.103 0.000 1.181 69 G HN 0.954 nan 8.290 nan 0.000 0.595 70 G N 2.058 110.913 108.800 0.091 0.000 3.329 70 G HA2 0.799 4.759 3.960 0.001 0.000 0.180 70 G HA3 0.799 4.759 3.960 0.001 0.000 0.180 70 G C -1.159 173.811 174.900 0.118 0.000 1.640 70 G CA -0.328 44.855 45.100 0.139 0.000 1.018 70 G HN 0.583 nan 8.290 nan 0.000 0.581 71 P HA -0.046 nan 4.420 nan 0.000 0.316 71 P C 0.367 177.934 177.300 0.446 0.000 1.413 71 P CA 0.046 63.248 63.100 0.169 0.000 0.828 71 P CB 0.245 31.940 31.700 -0.008 0.000 1.787 72 W N -0.017 121.296 121.300 0.021 0.000 2.086 72 W HA -0.010 4.650 4.660 0.000 0.000 0.355 72 W C 0.927 177.447 176.519 0.002 0.000 1.313 72 W CA -0.213 57.142 57.345 0.015 0.000 1.358 72 W CB 0.345 29.817 29.460 0.020 0.000 1.166 72 W HN 0.268 nan 8.180 nan 0.000 0.630 73 D N 0.633 121.051 120.400 0.031 0.000 2.340 73 D HA 0.079 4.720 4.640 0.001 0.000 0.220 73 D C -0.491 175.256 176.300 -0.922 0.000 1.039 73 D CA 0.770 54.657 54.000 -0.189 0.000 0.866 73 D CB 0.500 41.276 40.800 -0.040 0.000 0.913 73 D HN 0.092 nan 8.370 nan 0.000 0.523 74 S N -1.778 113.429 115.700 -0.822 0.000 2.866 74 S HA 0.070 4.540 4.470 0.001 0.000 0.267 74 S C -0.123 174.254 174.600 -0.372 0.000 0.760 74 S CA -0.384 57.385 58.200 -0.718 0.000 0.946 74 S CB 0.239 63.124 63.200 -0.525 0.000 1.191 74 S HN -0.029 nan 8.310 nan 0.000 0.521 75 V N -0.083 119.660 119.914 -0.284 0.000 6.654 75 V HA 1.036 5.156 4.120 0.001 0.000 0.271 75 V C 0.866 176.803 176.094 -0.262 0.000 1.660 75 V CA -0.301 61.811 62.300 -0.314 0.000 0.586 75 V CB -0.248 31.448 31.823 -0.212 0.000 1.532 75 V HN 1.848 nan 8.190 nan 0.000 0.371 76 A N 1.090 123.803 122.820 -0.178 0.000 2.567 76 A HA 0.466 4.786 4.320 0.001 0.000 0.240 76 A C 0.406 177.966 177.584 -0.039 0.000 1.053 76 A CA 0.335 52.295 52.037 -0.128 0.000 0.755 76 A CB -0.588 18.364 19.000 -0.080 0.000 0.978 76 A HN 0.717 nan 8.150 nan 0.000 0.507 77 R N 1.379 121.894 120.500 0.025 0.000 2.725 77 R HA 0.511 4.852 4.340 0.001 0.000 0.277 77 R C -1.579 174.769 176.300 0.080 0.000 0.987 77 R CA -0.937 55.231 56.100 0.114 0.000 0.901 77 R CB 2.165 32.627 30.300 0.269 0.000 1.207 77 R HN 0.446 nan 8.270 nan 0.000 0.463 78 V N 4.286 124.250 119.914 0.084 0.000 2.406 78 V HA 0.256 4.376 4.120 0.001 0.000 0.272 78 V C 0.617 176.776 176.094 0.108 0.000 1.043 78 V CA -0.477 61.876 62.300 0.088 0.000 0.915 78 V CB 1.006 32.933 31.823 0.174 0.000 0.988 78 V HN 0.499 nan 8.190 nan 0.000 0.466 79 L N 6.594 127.875 121.223 0.095 0.000 2.466 79 L HA 0.239 4.579 4.340 0.001 0.000 0.257 79 L C -1.089 175.821 176.870 0.067 0.000 1.189 79 L CA -1.400 53.475 54.840 0.059 0.000 0.813 79 L CB 0.209 42.279 42.059 0.018 0.000 1.118 79 L HN 0.398 nan 8.230 nan 0.000 0.471 80 P HA -0.177 nan 4.420 nan 0.000 0.217 80 P C 0.729 178.061 177.300 0.053 0.000 1.151 80 P CA 1.283 64.405 63.100 0.037 0.000 0.849 80 P CB -0.052 31.655 31.700 0.010 0.000 0.787 81 N N -1.249 117.484 118.700 0.056 0.000 2.449 81 N HA 0.030 4.770 4.740 0.001 0.000 0.191 81 N C 1.225 176.807 175.510 0.120 0.000 1.161 81 N CA 0.993 54.087 53.050 0.073 0.000 0.863 81 N CB -0.947 37.575 38.487 0.058 0.000 0.980 81 N HN 0.216 nan 8.380 nan 0.000 0.458 82 G N -1.194 107.701 108.800 0.157 0.000 2.195 82 G HA2 -0.278 3.682 3.960 0.001 0.000 0.246 82 G HA3 -0.278 3.682 3.960 0.001 0.000 0.246 82 G C 0.012 175.158 174.900 0.410 0.000 0.984 82 G CA 0.285 45.539 45.100 0.257 0.000 0.633 82 G HN 0.468 nan 8.290 nan 0.000 0.525 83 S N -0.009 115.857 115.700 0.276 0.000 2.579 83 S HA 0.528 4.998 4.470 0.001 0.000 0.275 83 S C 0.217 174.835 174.600 0.031 0.000 1.345 83 S CA -0.224 58.129 58.200 0.254 0.000 1.031 83 S CB 1.469 64.752 63.200 0.138 0.000 0.892 83 S HN 0.722 nan 8.310 nan 0.000 0.529 84 L N 3.084 124.086 121.223 -0.368 0.000 2.305 84 L HA 0.540 4.880 4.340 0.001 0.000 0.281 84 L C -0.938 175.800 176.870 -0.220 0.000 1.085 84 L CA -0.042 54.405 54.840 -0.656 0.000 0.813 84 L CB 0.355 41.517 42.059 -1.494 0.000 1.157 84 L HN 0.552 nan 8.230 nan 0.000 0.436 85 F N 5.965 125.766 119.950 -0.247 0.000 2.449 85 F HA 0.628 5.155 4.527 0.000 0.000 0.342 85 F C -1.421 174.291 175.800 -0.146 0.000 1.127 85 F CA -0.954 56.960 58.000 -0.143 0.000 0.975 85 F CB 1.150 40.137 39.000 -0.021 0.000 1.146 85 F HN 0.225 nan 8.300 nan 0.000 0.444 86 L N 9.120 129.854 121.223 -0.815 0.000 2.298 86 L HA 0.490 4.831 4.340 0.001 0.000 0.284 86 L C -1.899 174.261 176.870 -1.183 0.000 1.013 86 L CA -1.657 52.706 54.840 -0.795 0.000 0.824 86 L CB 1.463 43.254 42.059 -0.447 0.000 1.221 86 L HN 0.393 nan 8.230 nan 0.000 0.418 87 P HA -0.008 nan 4.420 nan 0.000 0.221 87 P C -0.243 176.810 177.300 -0.410 0.000 1.150 87 P CA 0.755 63.396 63.100 -0.764 0.000 0.800 87 P CB 0.484 31.744 31.700 -0.732 0.000 0.787 88 A N -0.684 121.897 122.820 -0.398 0.000 2.541 88 A HA 0.461 4.781 4.320 0.001 0.000 0.285 88 A C -0.478 176.952 177.584 -0.257 0.000 1.058 88 A CA -0.650 51.227 52.037 -0.266 0.000 0.886 88 A CB 0.525 19.401 19.000 -0.206 0.000 1.411 88 A HN -0.069 nan 8.150 nan 0.000 0.403 89 V N 1.041 120.815 119.914 -0.234 0.000 2.775 89 V HA 0.889 5.010 4.120 0.001 0.000 0.299 89 V C 0.503 176.485 176.094 -0.185 0.000 1.062 89 V CA 0.668 62.845 62.300 -0.204 0.000 1.063 89 V CB 1.095 32.806 31.823 -0.187 0.000 0.994 89 V HN 1.593 nan 8.190 nan 0.000 0.483 90 G N 2.206 110.905 108.800 -0.168 0.000 2.733 90 G HA2 0.557 4.518 3.960 0.001 0.000 0.288 90 G HA3 0.557 4.518 3.960 0.001 0.000 0.288 90 G C 0.178 174.963 174.900 -0.191 0.000 1.373 90 G CA -0.738 44.250 45.100 -0.186 0.000 0.895 90 G HN 0.745 nan 8.290 nan 0.000 0.479 91 I N 0.036 120.440 120.570 -0.277 0.000 2.248 91 I HA -0.206 3.965 4.170 0.001 0.000 0.248 91 I C 2.502 178.520 176.117 -0.165 0.000 1.107 91 I CA 0.981 62.081 61.300 -0.333 0.000 1.373 91 I CB 0.128 37.816 38.000 -0.520 0.000 1.055 91 I HN 0.290 nan 8.210 nan 0.000 0.418 92 Q N 0.218 119.935 119.800 -0.139 0.000 2.500 92 Q HA -0.131 4.209 4.340 0.001 0.000 0.213 92 Q C 0.975 176.936 176.000 -0.065 0.000 0.974 92 Q CA 0.947 56.692 55.803 -0.096 0.000 0.918 92 Q CB -0.285 28.392 28.738 -0.101 0.000 0.980 92 Q HN 0.565 nan 8.270 nan 0.000 0.505 93 D N 0.431 120.809 120.400 -0.037 0.000 2.339 93 D HA 0.015 4.655 4.640 0.001 0.000 0.217 93 D C -0.161 176.245 176.300 0.176 0.000 1.050 93 D CA 0.082 54.125 54.000 0.072 0.000 0.856 93 D CB 0.336 41.178 40.800 0.069 0.000 0.922 93 D HN 0.298 nan 8.370 nan 0.000 0.518 94 E N 0.735 120.990 120.200 0.093 0.000 2.376 94 E HA 0.384 4.734 4.350 0.001 0.000 0.266 94 E C 0.768 177.441 176.600 0.121 0.000 1.009 94 E CA 0.016 56.500 56.400 0.140 0.000 0.902 94 E CB 1.165 30.938 29.700 0.123 0.000 0.972 94 E HN 0.196 nan 8.360 nan 0.000 0.439 95 G N 2.645 111.562 108.800 0.195 0.000 2.347 95 G HA2 0.004 3.964 3.960 0.001 0.000 0.224 95 G HA3 0.004 3.964 3.960 0.001 0.000 0.224 95 G C -1.212 173.802 174.900 0.190 0.000 1.318 95 G CA -1.001 44.148 45.100 0.082 0.000 1.016 95 G HN 0.417 nan 8.290 nan 0.000 0.469 96 I N 0.959 121.526 120.570 -0.006 0.000 2.354 96 I HA 0.560 4.731 4.170 0.001 0.000 0.292 96 I C -1.001 175.176 176.117 0.099 0.000 0.989 96 I CA -0.473 60.915 61.300 0.146 0.000 1.188 96 I CB 1.341 39.397 38.000 0.093 0.000 1.342 96 I HN 0.279 nan 8.210 nan 0.000 0.457 97 F N 5.518 125.658 119.950 0.317 0.000 2.460 97 F HA 0.555 5.083 4.527 0.001 0.000 0.341 97 F C 0.217 176.340 175.800 0.538 0.000 1.130 97 F CA -0.703 57.573 58.000 0.461 0.000 0.962 97 F CB 1.332 40.608 39.000 0.460 0.000 1.171 97 F HN 0.261 nan 8.300 nan 0.000 0.436 98 R N 2.234 123.093 120.500 0.598 0.000 2.599 98 R HA 0.642 4.982 4.340 0.001 0.000 0.295 98 R C -1.486 174.820 176.300 0.010 0.000 0.963 98 R CA -0.694 55.577 56.100 0.284 0.000 0.883 98 R CB 2.278 32.682 30.300 0.173 0.000 1.171 98 R HN 0.690 nan 8.270 nan 0.000 0.450 99 c N 2.111 120.468 118.600 -0.405 0.000 2.493 99 c HA 0.458 5.029 4.570 0.001 0.000 0.326 99 c C -0.818 173.022 174.090 -0.416 0.000 1.200 99 c CA -0.311 55.523 56.329 -0.825 0.000 1.739 99 c CB 1.636 43.237 42.510 -1.515 0.000 2.300 99 c HN 0.770 nan 8.230 nan 0.000 0.500 100 Q N 2.224 121.819 119.800 -0.342 0.000 2.304 100 Q HA 0.711 5.051 4.340 0.001 0.000 0.270 100 Q C -1.031 174.865 176.000 -0.173 0.000 1.035 100 Q CA -0.204 55.475 55.803 -0.206 0.000 0.781 100 Q CB 2.038 30.689 28.738 -0.146 0.000 1.261 100 Q HN 0.905 nan 8.270 nan 0.000 0.444 101 A N 2.572 125.315 122.820 -0.129 0.000 2.422 101 A HA 0.692 5.013 4.320 0.001 0.000 0.302 101 A C -1.263 176.290 177.584 -0.051 0.000 1.041 101 A CA -0.703 51.285 52.037 -0.083 0.000 0.708 101 A CB 1.305 20.261 19.000 -0.074 0.000 1.257 101 A HN 0.757 nan 8.150 nan 0.000 0.414 102 M N 3.104 122.685 119.600 -0.032 0.000 2.143 102 M HA 0.158 4.638 4.480 0.001 0.000 0.348 102 M C 0.631 176.923 176.300 -0.013 0.000 1.375 102 M CA 0.069 55.355 55.300 -0.022 0.000 1.124 102 M CB 0.095 32.685 32.600 -0.016 0.000 1.669 102 M HN 0.854 nan 8.290 nan 0.000 0.469 103 N N 2.435 121.127 118.700 -0.014 0.000 2.260 103 N HA 0.065 4.805 4.740 0.001 0.000 0.230 103 N C -0.404 175.105 175.510 -0.002 0.000 1.323 103 N CA 0.289 53.335 53.050 -0.007 0.000 0.897 103 N CB 0.580 39.062 38.487 -0.008 0.000 1.146 103 N HN 0.620 nan 8.380 nan 0.000 0.460 104 R N 1.625 122.127 120.500 0.002 0.000 3.463 104 R HA 0.085 4.425 4.340 0.001 0.000 0.303 104 R C -0.407 175.895 176.300 0.004 0.000 1.370 104 R CA -0.482 55.621 56.100 0.005 0.000 1.524 104 R CB -0.535 29.770 30.300 0.009 0.000 1.389 104 R HN 0.626 nan 8.270 nan 0.000 0.640 105 N N -1.138 117.563 118.700 0.002 0.000 2.452 105 N HA 0.222 4.962 4.740 0.001 0.000 0.296 105 N C 0.907 176.415 175.510 -0.003 0.000 1.304 105 N CA -0.039 53.011 53.050 -0.001 0.000 0.956 105 N CB 0.179 38.665 38.487 -0.001 0.000 1.106 105 N HN 0.036 nan 8.380 nan 0.000 0.555 106 G N -2.609 106.188 108.800 -0.006 0.000 2.626 106 G HA2 0.158 4.118 3.960 0.001 0.000 0.193 106 G HA3 0.158 4.118 3.960 0.001 0.000 0.193 106 G C 0.123 175.017 174.900 -0.011 0.000 1.195 106 G CA -0.196 44.900 45.100 -0.007 0.000 0.864 106 G HN 0.299 nan 8.290 nan 0.000 0.790 107 K N 0.713 121.105 120.400 -0.013 0.000 2.267 107 K HA 0.454 4.774 4.320 0.001 0.000 0.236 107 K C -0.754 175.833 176.600 -0.023 0.000 1.030 107 K CA -0.601 55.675 56.287 -0.018 0.000 0.930 107 K CB 1.516 34.005 32.500 -0.017 0.000 1.182 107 K HN 0.157 nan 8.250 nan 0.000 0.474 108 E N 0.690 120.872 120.200 -0.030 0.000 2.249 108 E HA 0.195 4.545 4.350 0.001 0.000 0.280 108 E C -1.028 175.545 176.600 -0.045 0.000 1.016 108 E CA -0.278 56.098 56.400 -0.040 0.000 0.830 108 E CB 1.072 30.744 29.700 -0.047 0.000 1.081 108 E HN 0.314 nan 8.360 nan 0.000 0.395 109 T N 4.219 118.741 114.554 -0.053 0.000 2.829 109 T HA 0.379 4.729 4.350 0.001 0.000 0.280 109 T C -0.599 174.049 174.700 -0.088 0.000 0.999 109 T CA -0.934 61.131 62.100 -0.058 0.000 0.983 109 T CB 1.281 70.123 68.868 -0.044 0.000 0.968 109 T HN 0.197 nan 8.240 nan 0.000 0.446 110 K N 1.838 122.183 120.400 -0.091 0.000 2.207 110 K HA 0.720 5.041 4.320 0.001 0.000 0.255 110 K C -0.654 175.863 176.600 -0.139 0.000 0.941 110 K CA -0.643 55.573 56.287 -0.119 0.000 0.825 110 K CB 2.105 34.547 32.500 -0.098 0.000 1.119 110 K HN 0.609 nan 8.250 nan 0.000 0.430 111 S N 1.527 117.116 115.700 -0.187 0.000 2.526 111 S HA 0.436 4.907 4.470 0.001 0.000 0.293 111 S C -0.774 173.692 174.600 -0.223 0.000 1.092 111 S CA -0.923 57.136 58.200 -0.237 0.000 0.980 111 S CB 1.595 64.685 63.200 -0.183 0.000 1.048 111 S HN 0.659 nan 8.310 nan 0.000 0.483 112 N N 1.445 119.938 118.700 -0.346 0.000 2.571 112 N HA 0.380 5.120 4.740 0.001 0.000 0.286 112 N C -2.102 173.275 175.510 -0.222 0.000 1.138 112 N CA -0.217 52.751 53.050 -0.137 0.000 0.859 112 N CB 0.854 39.306 38.487 -0.060 0.000 1.414 112 N HN 0.500 nan 8.380 nan 0.000 0.529 113 Y N 1.157 121.612 120.300 0.259 0.000 2.468 113 Y HA 0.438 4.988 4.550 0.001 0.000 0.342 113 Y C 0.159 176.217 175.900 0.263 0.000 1.021 113 Y CA -0.949 57.286 58.100 0.226 0.000 1.079 113 Y CB 1.566 40.145 38.460 0.198 0.000 1.226 113 Y HN 0.413 nan 8.280 nan 0.000 0.460 114 R N 1.726 122.431 120.500 0.343 0.000 2.310 114 R HA 0.694 5.035 4.340 0.001 0.000 0.324 114 R C -2.121 174.313 176.300 0.224 0.000 0.955 114 R CA -0.461 55.806 56.100 0.279 0.000 0.830 114 R CB 0.818 31.230 30.300 0.187 0.000 1.154 114 R HN 0.600 nan 8.270 nan 0.000 0.458 115 V N 5.705 125.760 119.914 0.236 0.000 2.394 115 V HA 0.492 4.613 4.120 0.001 0.000 0.282 115 V C 0.128 176.309 176.094 0.144 0.000 1.031 115 V CA -0.494 61.874 62.300 0.112 0.000 0.881 115 V CB 1.449 33.231 31.823 -0.069 0.000 0.982 115 V HN 0.790 nan 8.190 nan 0.000 0.451 116 R N 2.703 123.277 120.500 0.123 0.000 2.854 116 R HA 0.880 5.220 4.340 0.001 0.000 0.271 116 R C -0.956 175.455 176.300 0.184 0.000 0.996 116 R CA -0.665 55.532 56.100 0.162 0.000 0.961 116 R CB 2.401 32.791 30.300 0.151 0.000 1.182 116 R HN 0.641 nan 8.270 nan 0.000 0.479 117 V N -1.112 118.956 119.914 0.257 0.000 3.160 117 V HA 0.814 4.934 4.120 0.001 0.000 0.310 117 V C -1.497 174.863 176.094 0.443 0.000 1.181 117 V CA -0.870 61.573 62.300 0.238 0.000 1.047 117 V CB 1.875 33.724 31.823 0.043 0.000 1.068 117 V HN 0.889 nan 8.190 nan 0.000 0.441 118 Y N -0.209 120.192 120.300 0.168 0.000 2.609 118 Y HA 0.868 5.418 4.550 0.000 0.000 0.336 118 Y C -1.007 174.975 175.900 0.136 0.000 1.129 118 Y CA -1.014 57.217 58.100 0.219 0.000 1.040 118 Y CB 1.910 40.447 38.460 0.130 0.000 1.310 118 Y HN 0.819 nan 8.280 nan 0.000 0.460 119 Q N 2.146 122.096 119.800 0.250 0.000 2.323 119 Q HA 0.557 4.897 4.340 0.001 0.000 0.271 119 Q C -1.719 174.381 176.000 0.167 0.000 1.048 119 Q CA -0.705 55.148 55.803 0.084 0.000 0.792 119 Q CB 1.727 30.490 28.738 0.041 0.000 1.280 119 Q HN 0.712 nan 8.270 nan 0.000 0.441 120 I N 6.225 126.857 120.570 0.102 0.000 2.416 120 I HA 0.283 4.453 4.170 0.001 0.000 0.288 120 I C -1.814 174.259 176.117 -0.074 0.000 1.051 120 I CA -1.886 59.427 61.300 0.021 0.000 1.375 120 I CB 0.294 38.262 38.000 -0.054 0.000 1.407 120 I HN 0.645 nan 8.210 nan 0.000 0.516 121 P HA 0.221 nan 4.420 nan 0.000 0.289 121 P C 0.113 177.305 177.300 -0.180 0.000 1.299 121 P CA -0.309 62.652 63.100 -0.231 0.000 0.766 121 P CB 0.666 32.099 31.700 -0.444 0.000 1.226 122 G N -0.289 108.424 108.800 -0.144 0.000 2.667 122 G HA2 0.106 4.066 3.960 0.001 0.000 0.250 122 G HA3 0.106 4.066 3.960 0.001 0.000 0.250 122 G C -0.217 174.621 174.900 -0.104 0.000 1.212 122 G CA -0.502 44.540 45.100 -0.096 0.000 0.874 122 G HN 0.572 nan 8.290 nan 0.000 0.561 123 K N 1.050 121.418 120.400 -0.054 0.000 2.550 123 K HA 0.026 4.347 4.320 0.001 0.000 0.280 123 K C -1.727 174.842 176.600 -0.052 0.000 0.987 123 K CA -0.726 55.541 56.287 -0.034 0.000 1.048 123 K CB 0.352 32.844 32.500 -0.012 0.000 0.879 123 K HN 0.212 nan 8.250 nan 0.000 0.491 124 P HA 0.112 nan 4.420 nan 0.000 0.274 124 P C -1.206 176.069 177.300 -0.043 0.000 1.237 124 P CA -0.017 63.050 63.100 -0.056 0.000 0.793 124 P CB 0.814 32.487 31.700 -0.044 0.000 0.977 125 E N 0.327 120.504 120.200 -0.038 0.000 2.340 125 E HA 0.494 4.844 4.350 0.001 0.000 0.273 125 E C -0.701 175.897 176.600 -0.003 0.000 0.891 125 E CA -0.795 55.597 56.400 -0.014 0.000 0.757 125 E CB 1.988 31.687 29.700 -0.001 0.000 1.231 125 E HN 0.347 nan 8.360 nan 0.000 0.439 126 I N 2.859 123.446 120.570 0.027 0.000 2.321 126 I HA 0.212 4.382 4.170 0.001 0.000 0.291 126 I C 0.053 176.219 176.117 0.081 0.000 0.998 126 I CA -0.824 60.525 61.300 0.083 0.000 1.227 126 I CB 1.050 39.138 38.000 0.146 0.000 1.368 126 I HN 0.249 nan 8.210 nan 0.000 0.466 127 V N 2.092 122.056 119.914 0.083 0.000 2.966 127 V HA 0.496 4.616 4.120 0.001 0.000 0.317 127 V C 0.085 176.217 176.094 0.063 0.000 1.070 127 V CA -0.764 61.573 62.300 0.061 0.000 1.008 127 V CB 1.502 33.353 31.823 0.046 0.000 1.070 127 V HN 0.863 nan 8.190 nan 0.000 0.457 128 D N 0.904 121.330 120.400 0.044 0.000 2.686 128 D HA -0.152 4.489 4.640 0.001 0.000 0.235 128 D C 0.460 176.778 176.300 0.030 0.000 1.160 128 D CA 1.260 55.279 54.000 0.031 0.000 0.645 128 D CB -1.326 39.489 40.800 0.024 0.000 1.039 128 D HN 1.098 nan 8.370 nan 0.000 0.423 129 S N -1.363 114.363 115.700 0.044 0.000 2.576 129 S HA 0.533 5.003 4.470 0.001 0.000 0.276 129 S C 0.563 175.177 174.600 0.024 0.000 1.339 129 S CA -0.450 57.776 58.200 0.043 0.000 1.039 129 S CB 2.185 65.431 63.200 0.075 0.000 0.902 129 S HN 0.477 nan 8.310 nan 0.000 0.516 130 A N 2.157 124.981 122.820 0.006 0.000 2.354 130 A HA 0.538 4.858 4.320 0.001 0.000 0.269 130 A C 1.064 178.670 177.584 0.037 0.000 1.109 130 A CA -0.725 51.317 52.037 0.009 0.000 0.800 130 A CB 0.243 19.235 19.000 -0.014 0.000 1.045 130 A HN 0.838 nan 8.150 nan 0.000 0.489 131 S N 0.289 116.010 115.700 0.034 0.000 2.458 131 S HA 0.065 4.535 4.470 0.001 0.000 0.223 131 S C 0.647 175.278 174.600 0.052 0.000 1.019 131 S CA 0.717 58.942 58.200 0.042 0.000 0.937 131 S CB 0.060 63.274 63.200 0.023 0.000 0.788 131 S HN 0.802 nan 8.310 nan 0.000 0.511 132 E N 0.336 120.565 120.200 0.048 0.000 2.314 132 E HA 0.502 4.853 4.350 0.001 0.000 0.272 132 E C -1.715 174.933 176.600 0.081 0.000 0.884 132 E CA -0.406 56.036 56.400 0.070 0.000 0.753 132 E CB 1.330 31.056 29.700 0.045 0.000 1.213 132 E HN 0.116 nan 8.360 nan 0.000 0.432 133 L N 2.008 123.299 121.223 0.114 0.000 2.342 133 L HA 0.514 4.855 4.340 0.001 0.000 0.271 133 L C -0.278 176.680 176.870 0.147 0.000 1.008 133 L CA -0.861 54.039 54.840 0.101 0.000 0.818 133 L CB 2.158 44.272 42.059 0.091 0.000 1.296 133 L HN 0.482 nan 8.230 nan 0.000 0.427 134 T N 1.787 116.412 114.554 0.120 0.000 2.749 134 T HA 0.492 4.842 4.350 0.001 0.000 0.287 134 T C 0.261 174.978 174.700 0.028 0.000 0.970 134 T CA -0.469 61.701 62.100 0.116 0.000 0.980 134 T CB 1.435 70.382 68.868 0.131 0.000 0.924 134 T HN 0.665 nan 8.240 nan 0.000 0.456 135 A N 2.288 125.094 122.820 -0.023 0.000 2.498 135 A HA 0.562 4.882 4.320 0.001 0.000 0.239 135 A C 1.567 179.119 177.584 -0.053 0.000 1.068 135 A CA 0.385 52.397 52.037 -0.041 0.000 0.766 135 A CB -0.621 18.333 19.000 -0.076 0.000 1.003 135 A HN 1.552 nan 8.150 nan 0.000 0.497 136 G N 0.084 108.863 108.800 -0.035 0.000 2.217 136 G HA2 -0.055 3.905 3.960 0.001 0.000 0.246 136 G HA3 -0.055 3.905 3.960 0.001 0.000 0.246 136 G C 0.402 175.286 174.900 -0.026 0.000 0.990 136 G CA 0.671 45.750 45.100 -0.036 0.000 0.627 136 G HN 2.322 nan 8.290 nan 0.000 0.522 137 V N -2.493 117.409 119.914 -0.019 0.000 3.046 137 V HA 0.946 5.067 4.120 0.001 0.000 0.316 137 V C -2.486 173.599 176.094 -0.016 0.000 1.104 137 V CA -2.483 59.808 62.300 -0.014 0.000 1.006 137 V CB 2.254 34.073 31.823 -0.006 0.000 1.058 137 V HN 0.122 nan 8.190 nan 0.000 0.440 138 P HA 0.336 nan 4.420 nan 0.000 0.275 138 P C -1.143 176.133 177.300 -0.040 0.000 1.227 138 P CA -0.040 63.038 63.100 -0.036 0.000 0.781 138 P CB 0.525 32.202 31.700 -0.038 0.000 0.906 139 N N 1.838 120.500 118.700 -0.062 0.000 2.249 139 N HA 0.160 4.900 4.740 0.001 0.000 0.296 139 N C -0.530 174.907 175.510 -0.122 0.000 1.051 139 N CA -0.660 52.348 53.050 -0.069 0.000 0.815 139 N CB 2.394 40.847 38.487 -0.057 0.000 1.487 139 N HN 0.351 nan 8.380 nan 0.000 0.475 140 K N 2.100 122.434 120.400 -0.109 0.000 2.315 140 K HA 0.133 4.453 4.320 0.001 0.000 0.291 140 K C 0.817 177.307 176.600 -0.184 0.000 1.074 140 K CA -0.136 56.066 56.287 -0.142 0.000 0.936 140 K CB 0.588 33.035 32.500 -0.089 0.000 1.049 140 K HN 0.314 nan 8.250 nan 0.000 0.471 141 V N 3.043 122.766 119.914 -0.318 0.000 2.453 141 V HA -0.002 4.118 4.120 0.001 0.000 0.247 141 V C 1.045 176.993 176.094 -0.243 0.000 1.048 141 V CA 1.463 63.514 62.300 -0.414 0.000 1.049 141 V CB -0.292 31.014 31.823 -0.862 0.000 0.672 141 V HN 1.053 nan 8.190 nan 0.000 0.457 142 G N -1.395 107.293 108.800 -0.186 0.000 2.350 142 G HA2 0.313 4.273 3.960 0.001 0.000 0.305 142 G HA3 0.313 4.273 3.960 0.001 0.000 0.305 142 G C -0.960 173.993 174.900 0.089 0.000 1.479 142 G CA -0.368 44.730 45.100 -0.003 0.000 0.949 142 G HN -0.060 nan 8.290 nan 0.000 0.651 143 T N 0.029 114.683 114.554 0.167 0.000 2.779 143 T HA 0.497 4.847 4.350 0.001 0.000 0.280 143 T C -0.096 174.757 174.700 0.255 0.000 0.987 143 T CA -0.250 61.988 62.100 0.230 0.000 0.966 143 T CB 1.310 70.251 68.868 0.122 0.000 0.933 143 T HN 0.992 nan 8.240 nan 0.000 0.442 144 c N 4.849 123.638 118.600 0.315 0.000 2.435 144 c HA 0.694 5.264 4.570 0.001 0.000 0.375 144 c C -0.093 174.024 174.090 0.046 0.000 1.281 144 c CA -0.184 56.177 56.329 0.053 0.000 1.963 144 c CB -1.264 41.088 42.510 -0.264 0.000 2.490 144 c HN 0.712 nan 8.230 nan 0.000 0.557 145 V N 5.985 125.907 119.914 0.014 0.000 2.540 145 V HA 0.572 4.693 4.120 0.001 0.000 0.302 145 V C 0.010 176.093 176.094 -0.018 0.000 1.035 145 V CA -0.260 62.050 62.300 0.017 0.000 0.873 145 V CB 1.797 33.635 31.823 0.025 0.000 0.992 145 V HN 0.909 nan 8.190 nan 0.000 0.428 146 S N 2.721 118.408 115.700 -0.023 0.000 2.473 146 S HA 0.644 5.114 4.470 0.001 0.000 0.307 146 S C -0.849 173.705 174.600 -0.077 0.000 1.094 146 S CA -0.469 57.666 58.200 -0.108 0.000 1.070 146 S CB 1.434 64.515 63.200 -0.198 0.000 1.019 146 S HN 0.834 nan 8.310 nan 0.000 0.480 147 E N 2.537 122.679 120.200 -0.097 0.000 2.165 147 E HA 0.607 4.957 4.350 0.001 0.000 0.266 147 E C 0.282 176.835 176.600 -0.078 0.000 0.889 147 E CA 0.292 56.671 56.400 -0.035 0.000 0.756 147 E CB 1.041 30.730 29.700 -0.019 0.000 1.131 147 E HN 0.972 nan 8.360 nan 0.000 0.411 148 G N 3.335 112.123 108.800 -0.021 0.000 2.167 148 G HA2 -0.188 3.773 3.960 0.001 0.000 0.194 148 G HA3 -0.188 3.773 3.960 0.001 0.000 0.194 148 G C -0.114 174.785 174.900 -0.002 0.000 1.027 148 G CA 0.061 45.134 45.100 -0.045 0.000 0.717 148 G HN 0.822 nan 8.290 nan 0.000 0.501 149 S N -0.650 115.092 115.700 0.070 0.000 2.617 149 S HA 0.807 5.277 4.470 0.001 0.000 0.283 149 S C -0.640 174.197 174.600 0.395 0.000 1.189 149 S CA -0.837 57.446 58.200 0.138 0.000 1.036 149 S CB 2.614 65.844 63.200 0.050 0.000 1.014 149 S HN 1.271 nan 8.310 nan 0.000 0.522 150 Y N 2.294 122.725 120.300 0.219 0.000 2.401 150 Y HA 0.485 5.035 4.550 0.000 0.000 0.330 150 Y C -2.759 173.277 175.900 0.227 0.000 1.071 150 Y CA -1.841 56.427 58.100 0.280 0.000 1.049 150 Y CB 2.119 40.706 38.460 0.212 0.000 1.239 150 Y HN 0.588 nan 8.280 nan 0.000 0.437 151 P HA 0.115 nan 4.420 nan 0.000 0.296 151 P C 0.138 177.236 177.300 -0.337 0.000 1.295 151 P CA 0.657 63.347 63.100 -0.685 0.000 0.754 151 P CB 0.687 32.059 31.700 -0.545 0.000 1.311 152 A N -0.590 121.790 122.820 -0.733 0.000 1.865 152 A HA 0.147 4.467 4.320 0.001 0.000 0.217 152 A C 1.374 178.894 177.584 -0.107 0.000 1.191 152 A CA 2.196 53.814 52.037 -0.699 0.000 0.623 152 A CB -1.813 16.570 19.000 -1.029 0.000 0.826 152 A HN 0.916 nan 8.150 nan 0.000 0.444 153 G N -2.206 106.513 108.800 -0.134 0.000 2.698 153 G HA2 0.149 4.110 3.960 0.001 0.000 0.233 153 G HA3 0.149 4.110 3.960 0.001 0.000 0.233 153 G C 0.071 174.889 174.900 -0.137 0.000 1.352 153 G CA 0.505 45.525 45.100 -0.133 0.000 0.879 153 G HN 1.983 nan 8.290 nan 0.000 0.567 154 T N -2.488 111.888 114.554 -0.296 0.000 2.864 154 T HA 0.744 5.094 4.350 0.001 0.000 0.299 154 T C -0.380 174.221 174.700 -0.165 0.000 1.166 154 T CA -0.772 61.228 62.100 -0.167 0.000 1.007 154 T CB 2.014 70.785 68.868 -0.162 0.000 1.219 154 T HN 1.086 nan 8.240 nan 0.000 0.506 155 L N 1.834 123.021 121.223 -0.060 0.000 2.342 155 L HA 0.843 5.183 4.340 0.001 0.000 0.271 155 L C 0.037 176.839 176.870 -0.114 0.000 1.008 155 L CA -0.880 53.909 54.840 -0.086 0.000 0.818 155 L CB 2.165 44.193 42.059 -0.052 0.000 1.296 155 L HN 1.094 nan 8.230 nan 0.000 0.427 156 S N -0.260 115.311 115.700 -0.215 0.000 2.579 156 S HA 0.661 5.131 4.470 0.001 0.000 0.272 156 S C -1.738 172.688 174.600 -0.291 0.000 1.141 156 S CA -0.900 57.220 58.200 -0.133 0.000 0.843 156 S CB 1.353 64.515 63.200 -0.064 0.000 1.122 156 S HN 0.459 nan 8.310 nan 0.000 0.468 157 W N 0.405 121.691 121.300 -0.023 0.000 2.578 157 W HA 0.637 5.298 4.660 0.001 0.000 0.353 157 W C 0.415 176.995 176.519 0.101 0.000 1.088 157 W CA -0.388 56.968 57.345 0.019 0.000 1.235 157 W CB 1.183 30.696 29.460 0.088 0.000 1.362 157 W HN 0.732 nan 8.180 nan 0.000 0.592 158 H N 1.343 120.636 119.070 0.371 0.000 2.679 158 H HA 0.597 5.154 4.556 0.000 0.000 0.367 158 H C -1.270 174.216 175.328 0.265 0.000 1.162 158 H CA -1.354 54.835 56.048 0.235 0.000 1.181 158 H CB 2.399 32.240 29.762 0.131 0.000 1.693 158 H HN 0.248 nan 8.280 nan 0.000 0.538 159 L N 2.012 123.373 121.223 0.230 0.000 2.376 159 L HA 0.332 4.673 4.340 0.001 0.000 0.275 159 L C -0.634 176.179 176.870 -0.096 0.000 0.987 159 L CA -0.585 54.229 54.840 -0.043 0.000 0.828 159 L CB 1.197 43.237 42.059 -0.031 0.000 1.249 159 L HN 0.700 nan 8.230 nan 0.000 0.409 160 D N 4.434 124.740 120.400 -0.156 0.000 2.701 160 D HA -0.180 4.461 4.640 0.001 0.000 0.235 160 D C 1.202 177.450 176.300 -0.087 0.000 1.155 160 D CA 1.841 55.777 54.000 -0.106 0.000 0.649 160 D CB -1.106 39.627 40.800 -0.111 0.000 1.050 160 D HN 1.398 nan 8.370 nan 0.000 0.425 161 G N -1.073 107.677 108.800 -0.083 0.000 2.179 161 G HA2 -0.380 3.580 3.960 0.001 0.000 0.260 161 G HA3 -0.380 3.580 3.960 0.001 0.000 0.260 161 G C 0.319 174.945 174.900 -0.458 0.000 0.977 161 G CA 0.767 45.719 45.100 -0.247 0.000 0.641 161 G HN 0.524 nan 8.290 nan 0.000 0.533 162 K N 0.938 121.187 120.400 -0.252 0.000 2.123 162 K HA 0.525 4.845 4.320 0.001 0.000 0.259 162 K C -2.726 173.843 176.600 -0.053 0.000 0.960 162 K CA -2.196 53.987 56.287 -0.174 0.000 0.872 162 K CB 1.616 34.073 32.500 -0.070 0.000 1.079 162 K HN -0.049 nan 8.250 nan 0.000 0.440 163 P HA 0.023 nan 4.420 nan 0.000 0.267 163 P C -0.837 176.570 177.300 0.178 0.000 1.209 163 P CA 0.109 63.326 63.100 0.196 0.000 0.763 163 P CB 0.408 32.182 31.700 0.122 0.000 0.816 164 L N 3.848 125.220 121.223 0.247 0.000 2.276 164 L HA 0.265 4.606 4.340 0.001 0.000 0.286 164 L C -0.001 176.962 176.870 0.154 0.000 1.061 164 L CA -0.859 54.100 54.840 0.198 0.000 0.807 164 L CB 1.040 43.251 42.059 0.252 0.000 1.177 164 L HN 0.096 nan 8.230 nan 0.000 0.429 165 V N 5.775 125.750 119.914 0.102 0.000 2.432 165 V HA 0.165 4.285 4.120 0.001 0.000 0.275 165 V C -1.219 174.913 176.094 0.063 0.000 1.043 165 V CA -1.105 61.240 62.300 0.075 0.000 0.925 165 V CB 1.193 33.046 31.823 0.051 0.000 0.985 165 V HN 0.677 nan 8.190 nan 0.000 0.466 166 P HA -0.062 nan 4.420 nan 0.000 0.236 166 P C 0.516 177.827 177.300 0.019 0.000 1.172 166 P CA 1.049 64.174 63.100 0.042 0.000 0.759 166 P CB 0.282 32.014 31.700 0.053 0.000 0.843 167 N N -0.611 118.102 118.700 0.021 0.000 2.145 167 N HA 0.029 4.769 4.740 0.001 0.000 0.219 167 N C 0.572 176.088 175.510 0.010 0.000 1.266 167 N CA -0.065 52.992 53.050 0.012 0.000 0.902 167 N CB 1.087 39.582 38.487 0.013 0.000 1.078 167 N HN 0.402 nan 8.380 nan 0.000 0.513 168 E N 1.330 121.539 120.200 0.015 0.000 2.369 168 E HA 0.170 4.521 4.350 0.001 0.000 0.255 168 E C -0.503 176.102 176.600 0.008 0.000 1.172 168 E CA -0.370 56.039 56.400 0.014 0.000 0.932 168 E CB 0.806 30.520 29.700 0.023 0.000 1.040 168 E HN -0.167 nan 8.360 nan 0.000 0.454 169 K N 0.387 120.792 120.400 0.007 0.000 2.440 169 K HA 0.005 4.326 4.320 0.001 0.000 0.275 169 K C 0.684 177.285 176.600 0.002 0.000 1.082 169 K CA 1.160 57.448 56.287 0.003 0.000 1.135 169 K CB -0.343 32.158 32.500 0.003 0.000 0.864 169 K HN 0.837 nan 8.250 nan 0.000 0.479 170 G N 1.498 110.295 108.800 -0.006 0.000 2.160 170 G HA2 -0.249 3.712 3.960 0.001 0.000 0.251 170 G HA3 -0.249 3.712 3.960 0.001 0.000 0.251 170 G C -0.081 174.807 174.900 -0.020 0.000 1.008 170 G CA 0.026 45.119 45.100 -0.012 0.000 0.724 170 G HN 0.431 nan 8.290 nan 0.000 0.514 171 V N 0.883 120.785 119.914 -0.020 0.000 2.540 171 V HA 0.837 4.957 4.120 0.001 0.000 0.302 171 V C 0.326 176.392 176.094 -0.046 0.000 1.035 171 V CA 0.057 62.334 62.300 -0.039 0.000 0.873 171 V CB 1.930 33.746 31.823 -0.011 0.000 0.992 171 V HN 1.145 nan 8.190 nan 0.000 0.428 172 S N 3.895 119.549 115.700 -0.078 0.000 2.588 172 S HA 0.887 5.357 4.470 0.001 0.000 0.275 172 S C -1.338 173.207 174.600 -0.092 0.000 1.130 172 S CA -0.748 57.414 58.200 -0.063 0.000 0.855 172 S CB 2.222 65.393 63.200 -0.049 0.000 1.116 172 S HN 0.421 nan 8.310 nan 0.000 0.472 173 V N 1.818 121.703 119.914 -0.049 0.000 2.638 173 V HA 0.522 4.643 4.120 0.001 0.000 0.306 173 V C -0.784 175.310 176.094 0.001 0.000 1.052 173 V CA -0.676 61.605 62.300 -0.031 0.000 0.885 173 V CB 2.031 33.873 31.823 0.032 0.000 0.999 173 V HN 0.921 nan 8.190 nan 0.000 0.424 174 K N 3.951 124.354 120.400 0.006 0.000 2.235 174 K HA 0.650 4.970 4.320 0.001 0.000 0.266 174 K C -0.758 175.873 176.600 0.052 0.000 0.980 174 K CA -0.543 55.756 56.287 0.021 0.000 0.849 174 K CB 2.205 34.709 32.500 0.008 0.000 1.098 174 K HN 0.670 nan 8.250 nan 0.000 0.445 175 E N 1.984 122.214 120.200 0.051 0.000 2.227 175 E HA 0.260 4.610 4.350 0.001 0.000 0.268 175 E C -0.906 175.722 176.600 0.047 0.000 0.907 175 E CA -0.788 55.649 56.400 0.062 0.000 0.786 175 E CB 2.345 32.080 29.700 0.058 0.000 1.191 175 E HN 0.292 nan 8.360 nan 0.000 0.411 176 Q N 1.094 120.925 119.800 0.052 0.000 2.323 176 Q HA 0.377 4.717 4.340 0.001 0.000 0.271 176 Q C -1.274 174.761 176.000 0.058 0.000 1.048 176 Q CA -0.555 55.276 55.803 0.047 0.000 0.792 176 Q CB 2.708 31.472 28.738 0.043 0.000 1.280 176 Q HN 0.424 nan 8.270 nan 0.000 0.441 177 T N 3.129 117.720 114.554 0.063 0.000 2.792 177 T HA 0.545 4.895 4.350 0.001 0.000 0.280 177 T C -0.583 174.200 174.700 0.138 0.000 0.990 177 T CA -0.703 61.458 62.100 0.102 0.000 0.960 177 T CB 0.837 69.743 68.868 0.062 0.000 0.939 177 T HN 0.215 nan 8.240 nan 0.000 0.439 178 R N 2.275 122.877 120.500 0.171 0.000 2.575 178 R HA 0.458 4.799 4.340 0.001 0.000 0.293 178 R C -0.593 175.741 176.300 0.056 0.000 0.983 178 R CA -0.830 55.316 56.100 0.077 0.000 0.887 178 R CB 2.749 33.028 30.300 -0.035 0.000 1.184 178 R HN 0.519 nan 8.270 nan 0.000 0.445 179 R N 2.188 122.651 120.500 -0.060 0.000 2.407 179 R HA 0.258 4.599 4.340 0.001 0.000 0.303 179 R C -0.584 175.558 176.300 -0.265 0.000 0.981 179 R CA -0.539 55.367 56.100 -0.323 0.000 0.905 179 R CB 0.868 30.965 30.300 -0.339 0.000 1.099 179 R HN 0.598 nan 8.270 nan 0.000 0.459 180 H N 6.108 125.041 119.070 -0.229 0.000 3.015 180 H HA 0.074 4.631 4.556 0.001 0.000 0.268 180 H C -1.566 173.672 175.328 -0.151 0.000 1.113 180 H CA -1.591 54.370 56.048 -0.144 0.000 1.479 180 H CB 1.376 31.065 29.762 -0.122 0.000 1.493 180 H HN 0.481 nan 8.280 nan 0.000 0.486 181 P HA -0.176 nan 4.420 nan 0.000 0.220 181 P C 1.224 178.505 177.300 -0.032 0.000 1.148 181 P CA 1.096 64.171 63.100 -0.042 0.000 0.803 181 P CB 0.392 32.069 31.700 -0.038 0.000 0.782 182 E N 0.536 120.731 120.200 -0.009 0.000 2.478 182 E HA -0.033 4.317 4.350 0.001 0.000 0.194 182 E C 1.058 177.627 176.600 -0.051 0.000 1.045 182 E CA 1.389 57.774 56.400 -0.025 0.000 0.868 182 E CB -0.596 29.097 29.700 -0.011 0.000 0.885 182 E HN 0.330 nan 8.360 nan 0.000 0.505 183 T N -5.180 109.338 114.554 -0.059 0.000 3.029 183 T HA 0.372 4.723 4.350 0.001 0.000 0.256 183 T C 1.499 176.118 174.700 -0.135 0.000 0.914 183 T CA 0.715 62.749 62.100 -0.110 0.000 0.880 183 T CB 0.456 69.231 68.868 -0.155 0.000 1.246 183 T HN 0.276 nan 8.240 nan 0.000 0.523 184 G N 1.788 110.514 108.800 -0.123 0.000 2.195 184 G HA2 -0.188 3.772 3.960 0.001 0.000 0.246 184 G HA3 -0.188 3.772 3.960 0.001 0.000 0.246 184 G C -0.017 174.762 174.900 -0.203 0.000 0.984 184 G CA 0.227 45.222 45.100 -0.174 0.000 0.633 184 G HN 0.687 nan 8.290 nan 0.000 0.525 185 L N -0.230 120.913 121.223 -0.133 0.000 2.466 185 L HA 0.703 5.043 4.340 0.001 0.000 0.257 185 L C 0.575 177.412 176.870 -0.055 0.000 1.189 185 L CA -0.666 54.161 54.840 -0.022 0.000 0.813 185 L CB 0.411 42.435 42.059 -0.058 0.000 1.118 185 L HN 0.037 nan 8.230 nan 0.000 0.471 186 F N -1.120 118.965 119.950 0.226 0.000 2.538 186 F HA 0.427 4.954 4.527 0.000 0.000 0.325 186 F C 0.225 176.127 175.800 0.170 0.000 1.066 186 F CA -0.564 57.552 58.000 0.193 0.000 0.946 186 F CB 2.112 41.179 39.000 0.112 0.000 1.199 186 F HN 0.232 nan 8.300 nan 0.000 0.473 187 T N 3.860 118.600 114.554 0.311 0.000 2.786 187 T HA 0.611 4.961 4.350 0.001 0.000 0.283 187 T C -0.784 174.008 174.700 0.153 0.000 0.992 187 T CA -0.497 61.716 62.100 0.188 0.000 0.954 187 T CB 0.908 69.850 68.868 0.122 0.000 0.934 187 T HN 0.115 nan 8.240 nan 0.000 0.440 188 L N 3.168 124.460 121.223 0.115 0.000 2.331 188 L HA 0.575 4.915 4.340 0.001 0.000 0.275 188 L C 0.231 177.147 176.870 0.075 0.000 1.022 188 L CA -0.272 54.627 54.840 0.098 0.000 0.812 188 L CB 1.551 43.679 42.059 0.116 0.000 1.257 188 L HN 0.574 nan 8.230 nan 0.000 0.435 189 Q N 0.662 120.508 119.800 0.076 0.000 2.331 189 Q HA 0.666 5.006 4.340 0.001 0.000 0.272 189 Q C -1.311 174.754 176.000 0.109 0.000 1.062 189 Q CA -0.545 55.307 55.803 0.082 0.000 0.806 189 Q CB 2.555 31.335 28.738 0.069 0.000 1.312 189 Q HN 0.541 nan 8.270 nan 0.000 0.431 190 S N 1.776 117.573 115.700 0.163 0.000 2.779 190 S HA 0.210 4.680 4.470 0.001 0.000 0.293 190 S C -1.549 173.261 174.600 0.349 0.000 1.150 190 S CA -0.546 57.812 58.200 0.262 0.000 1.057 190 S CB 1.012 64.417 63.200 0.341 0.000 1.021 190 S HN 0.607 nan 8.310 nan 0.000 0.485 191 E N 4.890 125.198 120.200 0.181 0.000 2.113 191 E HA 0.397 4.747 4.350 0.001 0.000 0.273 191 E C -1.235 175.297 176.600 -0.113 0.000 0.924 191 E CA -0.748 55.688 56.400 0.060 0.000 0.764 191 E CB 0.916 30.628 29.700 0.022 0.000 1.104 191 E HN 0.553 nan 8.360 nan 0.000 0.406 192 L N 5.191 126.182 121.223 -0.387 0.000 2.307 192 L HA 0.440 4.781 4.340 0.001 0.000 0.282 192 L C -1.017 175.565 176.870 -0.480 0.000 1.051 192 L CA -0.207 54.215 54.840 -0.697 0.000 0.804 192 L CB 1.287 42.381 42.059 -1.607 0.000 1.197 192 L HN 0.618 nan 8.230 nan 0.000 0.431 193 M N 6.508 125.900 119.600 -0.347 0.000 2.326 193 M HA 0.521 5.001 4.480 0.001 0.000 0.306 193 M C -0.993 175.174 176.300 -0.222 0.000 1.054 193 M CA -0.671 54.483 55.300 -0.245 0.000 0.922 193 M CB 1.849 34.360 32.600 -0.149 0.000 1.632 193 M HN 0.509 nan 8.290 nan 0.000 0.436 194 V N 0.537 120.332 119.914 -0.200 0.000 2.823 194 V HA 0.802 4.923 4.120 0.001 0.000 0.312 194 V C -0.410 175.648 176.094 -0.061 0.000 1.072 194 V CA -0.457 61.774 62.300 -0.116 0.000 0.937 194 V CB 1.990 33.761 31.823 -0.086 0.000 1.013 194 V HN 0.828 nan 8.190 nan 0.000 0.430 195 T N 4.648 119.185 114.554 -0.029 0.000 2.947 195 T HA 0.511 4.861 4.350 0.001 0.000 0.337 195 T C -2.697 172.005 174.700 0.004 0.000 1.139 195 T CA -0.827 61.264 62.100 -0.015 0.000 0.992 195 T CB 0.779 69.636 68.868 -0.018 0.000 1.043 195 T HN 0.751 nan 8.240 nan 0.000 0.498 196 P HA 0.353 nan 4.420 nan 0.000 0.271 196 P C -0.254 177.048 177.300 0.004 0.000 1.226 196 P CA -0.387 62.730 63.100 0.028 0.000 0.765 196 P CB 0.346 32.072 31.700 0.043 0.000 0.835 197 A N 4.625 127.447 122.820 0.003 0.000 2.425 197 A HA 0.176 4.497 4.320 0.001 0.000 0.242 197 A C 0.537 178.110 177.584 -0.019 0.000 1.077 197 A CA -0.225 51.806 52.037 -0.010 0.000 0.781 197 A CB 0.021 19.017 19.000 -0.007 0.000 1.020 197 A HN 0.487 nan 8.150 nan 0.000 0.494 198 R N 0.623 121.103 120.500 -0.033 0.000 2.594 198 R HA 0.344 4.684 4.340 0.001 0.000 0.272 198 R C 1.192 177.472 176.300 -0.034 0.000 1.074 198 R CA 0.784 56.857 56.100 -0.046 0.000 1.105 198 R CB 0.344 30.608 30.300 -0.061 0.000 1.008 198 R HN 1.234 nan 8.270 nan 0.000 0.472 199 G N 1.447 110.226 108.800 -0.036 0.000 2.242 199 G HA2 -0.115 3.845 3.960 0.001 0.000 0.265 199 G HA3 -0.115 3.845 3.960 0.001 0.000 0.265 199 G C 0.515 175.407 174.900 -0.014 0.000 0.832 199 G CA 0.810 45.896 45.100 -0.023 0.000 1.181 199 G HN 1.046 nan 8.290 nan 0.000 0.428 200 G N 0.155 108.949 108.800 -0.010 0.000 3.292 200 G HA2 0.083 4.043 3.960 0.001 0.000 0.636 200 G HA3 0.083 4.043 3.960 0.001 0.000 0.636 200 G C -0.219 174.681 174.900 0.001 0.000 1.069 200 G CA 0.157 45.254 45.100 -0.004 0.000 0.890 200 G HN 1.125 nan 8.290 nan 0.000 0.427 201 D N 3.766 124.166 120.400 -0.001 0.000 2.390 201 D HA 0.283 4.923 4.640 0.001 0.000 0.249 201 D C -0.623 175.685 176.300 0.014 0.000 1.144 201 D CA -1.280 52.719 54.000 -0.002 0.000 0.880 201 D CB 1.410 42.199 40.800 -0.019 0.000 1.182 201 D HN 0.151 nan 8.370 nan 0.000 0.451 202 P HA 0.067 nan 4.420 nan 0.000 0.236 202 P C 0.019 177.351 177.300 0.054 0.000 1.177 202 P CA 0.457 63.586 63.100 0.048 0.000 0.773 202 P CB 0.413 32.145 31.700 0.053 0.000 0.878 203 R N 0.325 120.843 120.500 0.030 0.000 2.653 203 R HA 0.280 4.620 4.340 0.001 0.000 0.269 203 R C -2.609 173.683 176.300 -0.013 0.000 1.603 203 R CA -1.546 54.571 56.100 0.029 0.000 1.671 203 R CB 1.136 31.452 30.300 0.027 0.000 1.300 203 R HN 0.173 nan 8.270 nan 0.000 0.668 204 P HA 0.008 nan 4.420 nan 0.000 0.274 204 P C -0.193 176.955 177.300 -0.252 0.000 1.231 204 P CA 0.063 63.045 63.100 -0.197 0.000 0.790 204 P CB 1.333 32.864 31.700 -0.281 0.000 0.951 205 T N 0.128 114.485 114.554 -0.327 0.000 2.855 205 T HA 0.673 5.023 4.350 0.001 0.000 0.281 205 T C -0.813 173.671 174.700 -0.361 0.000 1.007 205 T CA -0.511 61.467 62.100 -0.205 0.000 1.009 205 T CB 0.240 69.083 68.868 -0.041 0.000 0.983 205 T HN 0.136 nan 8.240 nan 0.000 0.455 206 F N 1.575 121.619 119.950 0.157 0.000 2.561 206 F HA 0.780 5.308 4.527 0.000 0.000 0.321 206 F C 0.655 176.617 175.800 0.269 0.000 1.065 206 F CA -0.561 57.591 58.000 0.253 0.000 0.934 206 F CB 2.576 41.747 39.000 0.285 0.000 1.215 206 F HN 0.988 nan 8.300 nan 0.000 0.471 207 S N 0.106 116.103 115.700 0.495 0.000 2.588 207 S HA 0.647 5.118 4.470 0.001 0.000 0.269 207 S C -1.701 172.849 174.600 -0.084 0.000 1.157 207 S CA -0.947 57.371 58.200 0.197 0.000 0.824 207 S CB 1.364 64.640 63.200 0.126 0.000 1.126 207 S HN 1.004 nan 8.310 nan 0.000 0.464 208 c N 1.435 119.784 118.600 -0.418 0.000 2.561 208 c HA 0.916 5.486 4.570 0.001 0.000 0.319 208 c C -0.314 173.515 174.090 -0.436 0.000 1.198 208 c CA 0.069 55.945 56.329 -0.756 0.000 1.665 208 c CB 1.061 42.878 42.510 -1.156 0.000 2.258 208 c HN 0.969 nan 8.230 nan 0.000 0.493 209 S N 2.702 118.158 115.700 -0.407 0.000 2.542 209 S HA 0.666 5.136 4.470 0.001 0.000 0.293 209 S C -1.198 173.316 174.600 -0.143 0.000 1.089 209 S CA -0.277 57.788 58.200 -0.226 0.000 0.961 209 S CB 1.425 64.484 63.200 -0.236 0.000 1.062 209 S HN 0.686 nan 8.310 nan 0.000 0.483 210 F N 2.744 122.605 119.950 -0.148 0.000 2.385 210 F HA 0.594 5.121 4.527 0.000 0.000 0.360 210 F C 0.070 175.826 175.800 -0.074 0.000 1.122 210 F CA -0.490 57.444 58.000 -0.109 0.000 1.090 210 F CB 1.064 40.015 39.000 -0.083 0.000 1.150 210 F HN 0.452 nan 8.300 nan 0.000 0.472 211 S N 8.295 123.343 115.700 -1.087 0.000 2.448 211 S HA 0.554 5.025 4.470 0.001 0.000 0.320 211 S C -2.720 171.254 174.600 -1.043 0.000 1.071 211 S CA -1.732 55.996 58.200 -0.788 0.000 1.113 211 S CB 0.440 63.406 63.200 -0.389 0.000 0.972 211 S HN 0.423 nan 8.310 nan 0.000 0.465 212 P HA 0.214 nan 4.420 nan 0.000 0.271 212 P C 0.945 178.124 177.300 -0.201 0.000 1.216 212 P CA -0.205 62.735 63.100 -0.267 0.000 0.776 212 P CB 0.590 32.300 31.700 0.017 0.000 0.881 213 G N 2.261 110.982 108.800 -0.132 0.000 2.404 213 G HA2 -0.026 3.935 3.960 0.001 0.000 0.215 213 G HA3 -0.026 3.935 3.960 0.001 0.000 0.215 213 G C -0.162 174.679 174.900 -0.097 0.000 1.174 213 G CA 0.810 45.834 45.100 -0.126 0.000 0.780 213 G HN 0.443 nan 8.290 nan 0.000 0.537 214 L N 1.158 122.335 121.223 -0.077 0.000 2.408 214 L HA 0.628 4.968 4.340 0.001 0.000 0.268 214 L C -2.395 174.327 176.870 -0.248 0.000 0.986 214 L CA -2.295 52.473 54.840 -0.120 0.000 0.820 214 L CB 2.875 44.909 42.059 -0.042 0.000 1.303 214 L HN -0.064 nan 8.230 nan 0.000 0.411 215 P HA 0.324 nan 4.420 nan 0.000 0.325 215 P C -1.259 175.966 177.300 -0.125 0.000 1.298 215 P CA -0.909 61.994 63.100 -0.329 0.000 0.771 215 P CB 0.582 31.976 31.700 -0.510 0.000 1.389 216 R N 0.686 121.134 120.500 -0.087 0.000 2.488 216 R HA 0.069 4.410 4.340 0.001 0.000 0.306 216 R C -0.413 175.877 176.300 -0.016 0.000 1.271 216 R CA 0.393 56.466 56.100 -0.046 0.000 1.022 216 R CB -1.218 29.053 30.300 -0.049 0.000 1.054 216 R HN 0.471 nan 8.270 nan 0.000 0.500 217 H N 3.356 122.373 119.070 -0.088 0.000 2.771 217 H HA 0.208 4.765 4.556 0.000 0.000 0.361 217 H C -0.719 174.585 175.328 -0.041 0.000 1.108 217 H CA -0.909 55.105 56.048 -0.058 0.000 1.201 217 H CB 1.317 31.046 29.762 -0.055 0.000 1.681 217 H HN 0.560 nan 8.280 nan 0.000 0.534 218 R N 1.703 122.137 120.500 -0.111 0.000 2.474 218 R HA 0.030 4.370 4.340 0.001 0.000 0.275 218 R C -0.248 176.175 176.300 0.205 0.000 0.945 218 R CA 0.667 56.782 56.100 0.025 0.000 1.115 218 R CB 0.178 30.435 30.300 -0.071 0.000 0.874 218 R HN 0.623 nan 8.270 nan 0.000 0.421 219 A N 4.872 127.742 122.820 0.082 0.000 2.366 219 A HA 0.357 4.677 4.320 0.001 0.000 0.249 219 A C -0.262 177.389 177.584 0.112 0.000 1.084 219 A CA -0.379 51.693 52.037 0.057 0.000 0.794 219 A CB 0.470 19.456 19.000 -0.023 0.000 1.034 219 A HN 0.650 nan 8.150 nan 0.000 0.491 220 L N 1.496 122.806 121.223 0.145 0.000 2.296 220 L HA 0.579 4.919 4.340 0.001 0.000 0.286 220 L C 0.409 177.316 176.870 0.062 0.000 1.023 220 L CA -0.405 54.512 54.840 0.129 0.000 0.812 220 L CB 1.240 43.402 42.059 0.171 0.000 1.223 220 L HN 0.859 nan 8.230 nan 0.000 0.421 221 R N 1.542 122.058 120.500 0.026 0.000 2.589 221 R HA 0.485 4.826 4.340 0.001 0.000 0.293 221 R C -0.112 176.177 176.300 -0.019 0.000 0.963 221 R CA -0.449 55.640 56.100 -0.019 0.000 0.905 221 R CB 1.902 32.196 30.300 -0.011 0.000 1.144 221 R HN 0.777 nan 8.270 nan 0.000 0.459 222 T N 0.903 115.424 114.554 -0.055 0.000 2.855 222 T HA 0.293 4.644 4.350 0.001 0.000 0.314 222 T C 0.588 175.290 174.700 0.004 0.000 1.077 222 T CA -0.466 61.613 62.100 -0.035 0.000 1.095 222 T CB 0.912 69.740 68.868 -0.068 0.000 0.987 222 T HN 0.665 nan 8.240 nan 0.000 0.546 223 A N 3.386 126.218 122.820 0.020 0.000 2.445 223 A HA 0.502 4.822 4.320 0.001 0.000 0.242 223 A C -1.709 175.913 177.584 0.063 0.000 1.075 223 A CA -1.340 50.721 52.037 0.040 0.000 0.777 223 A CB -0.681 18.342 19.000 0.038 0.000 1.013 223 A HN 0.837 nan 8.150 nan 0.000 0.493 224 P HA 0.400 nan 4.420 nan 0.000 0.274 224 P C -0.561 176.818 177.300 0.131 0.000 1.231 224 P CA 0.002 63.172 63.100 0.117 0.000 0.790 224 P CB 0.680 32.438 31.700 0.097 0.000 0.951 225 I N -1.747 118.939 120.570 0.193 0.000 2.750 225 I HA 0.551 4.721 4.170 0.001 0.000 0.308 225 I C -0.217 176.024 176.117 0.206 0.000 1.016 225 I CA -1.038 60.376 61.300 0.190 0.000 1.098 225 I CB 2.079 40.210 38.000 0.219 0.000 1.279 225 I HN 0.247 nan 8.210 nan 0.000 0.454 226 Q N 4.475 124.372 119.800 0.162 0.000 3.244 226 Q HA 0.441 4.781 4.340 0.001 0.000 0.249 226 Q C -2.624 173.459 176.000 0.139 0.000 0.951 226 Q CA -1.846 54.040 55.803 0.137 0.000 0.740 226 Q CB 1.197 29.981 28.738 0.077 0.000 1.334 226 Q HN 0.530 nan 8.270 nan 0.000 0.448 227 P HA 0.146 nan 4.420 nan 0.000 0.272 227 P C -0.659 176.721 177.300 0.133 0.000 1.240 227 P CA -0.333 62.858 63.100 0.153 0.000 0.791 227 P CB 0.772 32.577 31.700 0.175 0.000 0.978 228 R N 0.248 120.813 120.500 0.109 0.000 2.428 228 R HA 0.463 4.804 4.340 0.001 0.000 0.294 228 R C -0.701 175.683 176.300 0.139 0.000 1.000 228 R CA -0.932 55.233 56.100 0.108 0.000 0.960 228 R CB 0.528 30.882 30.300 0.090 0.000 1.076 228 R HN 0.186 nan 8.270 nan 0.000 0.475 229 V N 3.807 123.805 119.914 0.140 0.000 2.364 229 V HA 0.235 4.355 4.120 0.001 0.000 0.272 229 V C -0.402 175.821 176.094 0.216 0.000 1.036 229 V CA -0.783 61.608 62.300 0.151 0.000 0.880 229 V CB 0.855 32.738 31.823 0.100 0.000 0.991 229 V HN 0.648 nan 8.190 nan 0.000 0.460 230 W N 5.870 127.182 121.300 0.022 0.000 2.361 230 W HA 0.432 5.092 4.660 0.001 0.000 0.309 230 W C -0.488 176.038 176.519 0.011 0.000 1.122 230 W CA -0.725 56.629 57.345 0.015 0.000 1.208 230 W CB 1.046 30.513 29.460 0.012 0.000 1.246 230 W HN 0.591 nan 8.180 nan 0.000 0.490 231 E N 7.201 127.001 120.200 -0.668 0.000 2.063 231 E HA 0.204 4.555 4.350 0.001 0.000 0.265 231 E C -2.229 173.615 176.600 -1.260 0.000 0.919 231 E CA -1.828 54.124 56.400 -0.747 0.000 0.756 231 E CB 1.299 30.768 29.700 -0.386 0.000 1.120 231 E HN 0.153 nan 8.360 nan 0.000 0.414 232 P HA 0.026 nan 4.420 nan 0.000 0.282 232 P C -0.422 176.645 177.300 -0.389 0.000 1.262 232 P CA -0.344 62.279 63.100 -0.794 0.000 0.773 232 P CB 0.888 32.396 31.700 -0.321 0.000 0.879 233 V N 6.392 126.145 119.914 -0.268 0.000 2.385 233 V HA 0.377 4.497 4.120 0.001 0.000 0.269 233 V C -2.103 173.947 176.094 -0.073 0.000 1.043 233 V CA -1.687 60.523 62.300 -0.150 0.000 0.906 233 V CB 0.401 32.158 31.823 -0.109 0.000 0.995 233 V HN 0.519 nan 8.190 nan 0.000 0.467 234 P HA 0.626 nan 4.420 nan 0.000 0.292 234 P C -1.044 176.240 177.300 -0.027 0.000 1.283 234 P CA -0.532 62.546 63.100 -0.037 0.000 0.835 234 P CB 1.504 33.179 31.700 -0.041 0.000 1.017 235 L N 2.269 123.483 121.223 -0.015 0.000 2.481 235 L HA 0.222 4.562 4.340 0.001 0.000 0.263 235 L C -0.530 176.336 176.870 -0.006 0.000 1.537 235 L CA -0.049 54.784 54.840 -0.011 0.000 0.741 235 L CB 0.498 42.552 42.059 -0.008 0.000 0.974 235 L HN 0.345 nan 8.230 nan 0.000 0.519 236 E N -1.346 118.851 120.200 -0.007 0.000 4.230 236 E HA 0.429 4.779 4.350 0.001 0.000 0.216 236 E C -0.708 175.890 176.600 -0.004 0.000 1.132 236 E CA -0.306 56.093 56.400 -0.003 0.000 1.404 236 E CB 0.322 30.023 29.700 0.000 0.000 1.183 236 E HN 0.278 nan 8.360 nan 0.000 0.431 237 E N -0.224 119.973 120.200 -0.005 0.000 2.356 237 E HA 0.508 4.858 4.350 0.001 0.000 0.275 237 E C -1.295 175.303 176.600 -0.004 0.000 0.904 237 E CA -1.366 55.031 56.400 -0.005 0.000 0.757 237 E CB 3.053 32.748 29.700 -0.007 0.000 1.232 237 E HN 0.097 nan 8.360 nan 0.000 0.442 238 V N 2.484 122.396 119.914 -0.003 0.000 2.465 238 V HA 0.099 4.219 4.120 0.001 0.000 0.279 238 V C -0.408 175.684 176.094 -0.003 0.000 1.045 238 V CA -0.264 62.034 62.300 -0.003 0.000 0.938 238 V CB 1.376 33.198 31.823 -0.002 0.000 0.986 238 V HN 0.625 nan 8.190 nan 0.000 0.467 239 Q N 6.303 126.101 119.800 -0.003 0.000 2.301 239 Q HA 0.236 4.576 4.340 0.001 0.000 0.262 239 Q C -0.421 175.577 176.000 -0.003 0.000 1.168 239 Q CA 0.207 56.008 55.803 -0.003 0.000 0.908 239 Q CB 0.496 29.232 28.738 -0.003 0.000 1.348 239 Q HN 0.608 nan 8.270 nan 0.000 0.441 240 L N 0.000 121.221 121.223 -0.003 0.000 2.949 240 L HA 0.000 4.340 4.340 0.001 0.000 0.249 240 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 240 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502