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 1bjm_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPPSAS GTPGQRVTIS cSGSSSNIGE NSVTWYQHLS GTAPKLLIYE DATA SEQUENCE DNSRASGVSD RFSASKSGTS ASLAISGLQP EDETDYYcAA WDDSLDVAVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 V N 0.093 120.030 119.914 0.038 0.000 3.105 3 V HA 0.700 4.820 4.120 -0.001 0.000 0.311 3 V C -0.215 175.905 176.094 0.044 0.000 1.282 3 V CA -1.560 60.769 62.300 0.048 0.000 1.065 3 V CB 0.658 32.527 31.823 0.077 0.000 1.136 3 V HN 0.540 nan 8.190 nan 0.000 0.469 4 L N 1.681 122.931 121.223 0.046 0.000 2.578 4 L HA 0.247 4.587 4.340 -0.001 0.000 0.279 4 L C 0.307 177.201 176.870 0.040 0.000 1.227 4 L CA 0.505 55.364 54.840 0.032 0.000 0.900 4 L CB -0.202 41.861 42.059 0.007 0.000 1.144 4 L HN 0.775 nan 8.230 nan 0.000 0.496 5 T N 3.656 118.227 114.554 0.029 0.000 2.767 5 T HA 0.433 4.783 4.350 -0.001 0.000 0.288 5 T C -0.146 174.574 174.700 0.032 0.000 0.963 5 T CA -0.671 61.447 62.100 0.030 0.000 1.019 5 T CB 1.340 70.222 68.868 0.023 0.000 0.923 5 T HN 0.513 nan 8.240 nan 0.000 0.468 6 Q N 2.859 122.679 119.800 0.033 0.000 2.375 6 Q HA 0.405 4.744 4.340 -0.001 0.000 0.271 6 Q C -2.534 173.477 176.000 0.018 0.000 1.074 6 Q CA -2.415 53.413 55.803 0.041 0.000 0.808 6 Q CB 2.324 31.089 28.738 0.045 0.000 1.327 6 Q HN 0.408 nan 8.270 nan 0.000 0.441 7 P HA 0.007 nan 4.420 nan 0.000 0.268 7 P C -2.289 174.992 177.300 -0.031 0.000 1.208 7 P CA -0.990 62.096 63.100 -0.022 0.000 0.777 7 P CB 0.493 32.172 31.700 -0.035 0.000 0.875 8 P HA -0.081 nan 4.420 nan 0.000 0.216 8 P C 0.320 177.584 177.300 -0.060 0.000 1.153 8 P CA 1.411 64.482 63.100 -0.049 0.000 0.844 8 P CB -0.012 31.658 31.700 -0.049 0.000 0.787 9 S N -1.756 113.887 115.700 -0.096 0.000 2.599 9 S HA 0.827 5.297 4.470 -0.001 0.000 0.287 9 S C -0.963 173.566 174.600 -0.119 0.000 1.105 9 S CA -0.822 57.313 58.200 -0.108 0.000 0.899 9 S CB 2.390 65.496 63.200 -0.157 0.000 1.100 9 S HN 0.200 nan 8.310 nan 0.000 0.482 10 A N 1.000 123.760 122.820 -0.099 0.000 2.488 10 A HA 0.918 5.238 4.320 -0.001 0.000 0.298 10 A C -0.478 177.054 177.584 -0.086 0.000 1.044 10 A CA -0.431 51.549 52.037 -0.095 0.000 0.693 10 A CB 1.269 20.215 19.000 -0.090 0.000 1.272 10 A HN 2.076 nan 8.150 nan 0.000 0.402 11 S N 0.425 116.077 115.700 -0.079 0.000 2.578 11 S HA 0.921 5.391 4.470 -0.001 0.000 0.272 11 S C -0.325 174.255 174.600 -0.033 0.000 1.145 11 S CA -0.108 58.060 58.200 -0.053 0.000 0.835 11 S CB 1.048 64.206 63.200 -0.071 0.000 1.104 11 S HN 2.438 nan 8.310 nan 0.000 0.458 12 G N 0.478 109.270 108.800 -0.013 0.000 2.606 12 G HA2 0.700 4.660 3.960 -0.001 0.000 0.300 12 G HA3 0.700 4.660 3.960 -0.001 0.000 0.300 12 G C -0.622 174.285 174.900 0.013 0.000 1.360 12 G CA -0.057 45.039 45.100 -0.006 0.000 0.783 12 G HN 1.313 nan 8.290 nan 0.000 0.484 13 T N -0.012 114.549 114.554 0.011 0.000 2.849 13 T HA 0.603 4.952 4.350 -0.001 0.000 0.284 13 T C -2.605 172.099 174.700 0.005 0.000 1.004 13 T CA -1.340 60.770 62.100 0.018 0.000 1.021 13 T CB 1.374 70.252 68.868 0.017 0.000 1.013 13 T HN 0.288 nan 8.240 nan 0.000 0.527 14 P HA 0.189 nan 4.420 nan 0.000 0.266 14 P C 1.222 178.514 177.300 -0.014 0.000 1.186 14 P CA 1.113 64.214 63.100 0.001 0.000 0.767 14 P CB -0.108 31.597 31.700 0.008 0.000 0.820 15 G N 0.380 109.165 108.800 -0.025 0.000 2.196 15 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.268 15 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.268 15 G C 0.383 175.253 174.900 -0.050 0.000 0.975 15 G CA 0.388 45.464 45.100 -0.039 0.000 0.648 15 G HN 0.675 nan 8.290 nan 0.000 0.538 16 Q N -0.558 119.214 119.800 -0.047 0.000 2.414 16 Q HA 0.522 4.862 4.340 -0.001 0.000 0.206 16 Q C 0.279 176.229 176.000 -0.083 0.000 1.058 16 Q CA -0.628 55.142 55.803 -0.054 0.000 1.025 16 Q CB 0.383 29.097 28.738 -0.041 0.000 1.196 16 Q HN 0.192 nan 8.270 nan 0.000 0.586 17 R N 1.035 121.483 120.500 -0.087 0.000 2.360 17 R HA 0.411 4.751 4.340 -0.001 0.000 0.318 17 R C -1.676 174.557 176.300 -0.111 0.000 0.950 17 R CA -0.357 55.676 56.100 -0.112 0.000 0.837 17 R CB 1.123 31.363 30.300 -0.100 0.000 1.165 17 R HN 0.424 nan 8.270 nan 0.000 0.458 18 V N 2.749 122.577 119.914 -0.143 0.000 2.555 18 V HA 0.495 4.615 4.120 -0.001 0.000 0.302 18 V C 0.097 176.085 176.094 -0.176 0.000 1.038 18 V CA -0.749 61.464 62.300 -0.144 0.000 0.887 18 V CB 2.222 33.958 31.823 -0.145 0.000 0.991 18 V HN 0.675 nan 8.190 nan 0.000 0.434 19 T N 5.217 119.682 114.554 -0.149 0.000 2.829 19 T HA 0.739 5.088 4.350 -0.001 0.000 0.280 19 T C -0.461 174.159 174.700 -0.134 0.000 0.999 19 T CA -0.209 61.799 62.100 -0.153 0.000 0.983 19 T CB 1.355 70.159 68.868 -0.107 0.000 0.968 19 T HN 0.443 nan 8.240 nan 0.000 0.446 20 I N 2.891 123.367 120.570 -0.156 0.000 2.439 20 I HA 0.330 4.500 4.170 -0.001 0.000 0.283 20 I C 0.586 176.745 176.117 0.069 0.000 1.023 20 I CA -0.677 60.587 61.300 -0.060 0.000 1.100 20 I CB 1.602 39.551 38.000 -0.085 0.000 1.238 20 I HN 0.669 nan 8.210 nan 0.000 0.445 21 S N 4.993 120.757 115.700 0.107 0.000 2.652 21 S HA 0.609 5.079 4.470 -0.001 0.000 0.270 21 S C -0.464 174.289 174.600 0.255 0.000 1.243 21 S CA -0.512 57.788 58.200 0.165 0.000 0.999 21 S CB 1.914 65.162 63.200 0.080 0.000 0.973 21 S HN 0.756 nan 8.310 nan 0.000 0.544 22 c N 2.311 121.046 118.600 0.225 0.000 2.607 22 c HA 0.772 5.342 4.570 -0.001 0.000 0.350 22 c C -0.451 173.683 174.090 0.073 0.000 1.101 22 c CA -0.153 56.249 56.329 0.121 0.000 1.282 22 c CB 0.445 42.982 42.510 0.046 0.000 1.825 22 c HN 1.066 nan 8.230 nan 0.000 0.460 23 S N 4.258 119.983 115.700 0.042 0.000 2.500 23 S HA 0.954 5.424 4.470 -0.001 0.000 0.301 23 S C -0.121 174.491 174.600 0.020 0.000 1.092 23 S CA 0.474 58.694 58.200 0.032 0.000 1.030 23 S CB 1.480 64.697 63.200 0.030 0.000 1.031 23 S HN 1.703 nan 8.310 nan 0.000 0.483 24 G N 1.813 110.624 108.800 0.019 0.000 2.815 24 G HA2 0.588 4.548 3.960 -0.001 0.000 0.305 24 G HA3 0.588 4.548 3.960 -0.001 0.000 0.305 24 G C -0.827 174.082 174.900 0.016 0.000 1.277 24 G CA -0.559 44.550 45.100 0.015 0.000 0.795 24 G HN 0.761 nan 8.290 nan 0.000 0.528 25 S N -1.202 114.506 115.700 0.014 0.000 2.671 25 S HA 0.486 4.956 4.470 -0.001 0.000 0.272 25 S C 1.120 175.728 174.600 0.014 0.000 1.174 25 S CA 0.204 58.411 58.200 0.012 0.000 1.004 25 S CB 0.888 64.094 63.200 0.010 0.000 1.077 25 S HN 0.976 nan 8.310 nan 0.000 0.553 26 S N 0.401 116.108 115.700 0.012 0.000 2.481 26 S HA 0.350 4.820 4.470 -0.001 0.000 0.243 26 S C 0.273 174.880 174.600 0.011 0.000 1.152 26 S CA -0.574 57.634 58.200 0.013 0.000 1.168 26 S CB 0.161 63.368 63.200 0.012 0.000 0.835 26 S HN 0.388 nan 8.310 nan 0.000 0.474 27 S N 1.306 117.013 115.700 0.011 0.000 2.882 27 S HA 0.124 4.593 4.470 -0.001 0.000 0.258 27 S C 0.984 175.590 174.600 0.010 0.000 1.081 27 S CA -0.024 58.181 58.200 0.007 0.000 0.886 27 S CB -0.050 63.152 63.200 0.003 0.000 0.855 27 S HN 0.651 nan 8.310 nan 0.000 0.467 28 N N 2.370 121.078 118.700 0.013 0.000 1.888 28 N HA 0.360 5.099 4.740 -0.001 0.000 0.234 28 N C 1.317 176.842 175.510 0.026 0.000 1.126 28 N CA -0.276 52.785 53.050 0.018 0.000 1.081 28 N CB -0.910 37.585 38.487 0.014 0.000 1.450 28 N HN 0.026 nan 8.380 nan 0.000 0.502 29 I N 0.773 121.355 120.570 0.020 0.000 2.091 29 I HA -0.195 3.974 4.170 -0.001 0.000 0.240 29 I C 1.282 177.417 176.117 0.030 0.000 1.046 29 I CA 1.684 62.997 61.300 0.022 0.000 1.306 29 I CB -0.956 37.054 38.000 0.017 0.000 1.018 29 I HN 0.535 nan 8.210 nan 0.000 0.404 30 G N 0.177 108.992 108.800 0.025 0.000 2.686 30 G HA2 0.022 3.982 3.960 -0.001 0.000 0.280 30 G HA3 0.022 3.982 3.960 -0.001 0.000 0.280 30 G C 0.506 175.421 174.900 0.025 0.000 0.666 30 G CA 0.774 45.888 45.100 0.024 0.000 2.114 30 G HN 0.650 nan 8.290 nan 0.000 0.553 31 E N -0.342 119.877 120.200 0.031 0.000 2.963 31 E HA -0.145 4.205 4.350 -0.001 0.000 0.157 31 E C 0.751 177.378 176.600 0.045 0.000 0.597 31 E CA -0.097 56.322 56.400 0.033 0.000 2.671 31 E CB -0.957 28.759 29.700 0.026 0.000 2.615 31 E HN 0.460 nan 8.360 nan 0.000 0.738 32 N N 0.277 119.009 118.700 0.053 0.000 2.443 32 N HA 0.281 5.021 4.740 -0.001 0.000 0.294 32 N C -0.455 175.100 175.510 0.075 0.000 1.289 32 N CA 0.501 53.600 53.050 0.081 0.000 0.966 32 N CB 1.245 39.796 38.487 0.108 0.000 1.122 32 N HN 0.089 nan 8.380 nan 0.000 0.569 33 S N -0.232 115.524 115.700 0.093 0.000 2.549 33 S HA 0.509 4.979 4.470 -0.001 0.000 0.297 33 S C -0.739 173.888 174.600 0.045 0.000 1.115 33 S CA -0.710 57.529 58.200 0.066 0.000 1.059 33 S CB 0.760 63.995 63.200 0.059 0.000 1.046 33 S HN 0.315 nan 8.310 nan 0.000 0.506 34 V N 3.282 123.211 119.914 0.025 0.000 2.604 34 V HA 0.791 4.911 4.120 -0.001 0.000 0.305 34 V C -0.408 175.667 176.094 -0.032 0.000 1.043 34 V CA -0.083 62.195 62.300 -0.037 0.000 0.888 34 V CB 1.715 33.494 31.823 -0.074 0.000 0.995 34 V HN 0.924 nan 8.190 nan 0.000 0.429 35 T N 5.647 120.104 114.554 -0.162 0.000 2.918 35 T HA 0.670 5.020 4.350 -0.001 0.000 0.286 35 T C -1.539 172.931 174.700 -0.385 0.000 1.026 35 T CA -0.095 61.873 62.100 -0.220 0.000 1.031 35 T CB 1.305 69.993 68.868 -0.300 0.000 1.046 35 T HN 0.785 nan 8.240 nan 0.000 0.479 36 W N 1.689 122.771 121.300 -0.362 0.000 2.785 36 W HA 0.622 5.281 4.660 -0.002 0.000 0.333 36 W C -1.316 175.002 176.519 -0.334 0.000 1.062 36 W CA -0.652 56.569 57.345 -0.206 0.000 1.233 36 W CB 1.133 30.561 29.460 -0.053 0.000 1.413 36 W HN 0.566 nan 8.180 nan 0.000 0.489 37 Y N 1.130 121.635 120.300 0.342 0.000 2.485 37 Y HA 0.435 4.985 4.550 -0.001 0.000 0.345 37 Y C -0.100 175.969 175.900 0.282 0.000 0.998 37 Y CA -1.361 56.908 58.100 0.282 0.000 1.059 37 Y CB 2.116 40.760 38.460 0.306 0.000 1.234 37 Y HN 0.315 nan 8.280 nan 0.000 0.461 38 Q N 2.571 122.532 119.800 0.268 0.000 2.333 38 Q HA 0.308 4.647 4.340 -0.001 0.000 0.268 38 Q C -1.805 174.246 176.000 0.085 0.000 1.007 38 Q CA -0.651 55.136 55.803 -0.027 0.000 0.810 38 Q CB 0.931 29.578 28.738 -0.151 0.000 1.264 38 Q HN 0.755 nan 8.270 nan 0.000 0.452 39 H N 5.596 124.651 119.070 -0.025 0.000 2.991 39 H HA 0.330 4.886 4.556 -0.000 0.000 0.304 39 H C -1.513 173.818 175.328 0.005 0.000 1.040 39 H CA -0.331 55.746 56.048 0.049 0.000 1.410 39 H CB 0.720 30.606 29.762 0.206 0.000 1.529 39 H HN 0.734 nan 8.280 nan 0.000 0.509 40 L N 2.556 123.853 121.223 0.122 0.000 2.421 40 L HA 0.141 4.480 4.340 -0.001 0.000 0.263 40 L C 1.096 178.115 176.870 0.249 0.000 1.122 40 L CA -0.261 54.665 54.840 0.143 0.000 0.804 40 L CB 1.497 43.593 42.059 0.062 0.000 1.150 40 L HN 0.509 nan 8.230 nan 0.000 0.457 41 S N 1.545 117.360 115.700 0.191 0.000 3.361 41 S HA 0.158 4.628 4.470 -0.001 0.000 0.246 41 S C 0.115 174.784 174.600 0.114 0.000 1.237 41 S CA -0.112 58.195 58.200 0.179 0.000 1.240 41 S CB -1.175 62.086 63.200 0.102 0.000 1.154 41 S HN 0.735 nan 8.310 nan 0.000 0.461 42 G N 0.540 109.391 108.800 0.085 0.000 2.524 42 G HA2 0.472 4.432 3.960 -0.001 0.000 0.310 42 G HA3 0.472 4.432 3.960 -0.001 0.000 0.310 42 G C -0.330 174.542 174.900 -0.047 0.000 1.279 42 G CA -0.727 44.384 45.100 0.019 0.000 0.974 42 G HN 0.386 nan 8.290 nan 0.000 0.484 43 T N -0.595 113.933 114.554 -0.043 0.000 2.761 43 T HA 0.469 4.818 4.350 -0.001 0.000 0.262 43 T C 0.528 175.148 174.700 -0.133 0.000 0.968 43 T CA 0.600 62.655 62.100 -0.076 0.000 1.235 43 T CB -0.444 68.401 68.868 -0.039 0.000 0.925 43 T HN 2.278 nan 8.240 nan 0.000 0.545 44 A N 3.439 126.106 122.820 -0.255 0.000 2.446 44 A HA 0.419 4.739 4.320 -0.001 0.000 0.663 44 A C -3.025 174.293 177.584 -0.443 0.000 0.232 44 A CA -1.451 50.423 52.037 -0.272 0.000 0.157 44 A CB -1.001 17.916 19.000 -0.138 0.000 3.812 44 A HN 0.596 nan 8.150 nan 0.000 0.534 45 P HA 0.768 nan 4.420 nan 0.000 0.301 45 P C -1.060 176.269 177.300 0.049 0.000 1.309 45 P CA -0.315 62.734 63.100 -0.086 0.000 0.782 45 P CB 0.849 32.525 31.700 -0.041 0.000 1.282 46 K N -0.008 120.509 120.400 0.196 0.000 2.606 46 K HA 0.279 4.599 4.320 -0.001 0.000 0.259 46 K C -1.333 175.357 176.600 0.149 0.000 1.001 46 K CA -0.741 55.624 56.287 0.129 0.000 0.881 46 K CB 1.631 34.150 32.500 0.032 0.000 1.288 46 K HN 0.316 nan 8.250 nan 0.000 0.452 47 L N 5.375 126.660 121.223 0.104 0.000 2.433 47 L HA 0.131 4.470 4.340 -0.001 0.000 0.275 47 L C 0.805 177.645 176.870 -0.049 0.000 1.128 47 L CA 0.357 55.162 54.840 -0.057 0.000 0.875 47 L CB 0.289 42.313 42.059 -0.059 0.000 1.171 47 L HN 0.726 nan 8.230 nan 0.000 0.463 48 L N 4.923 126.096 121.223 -0.083 0.000 2.189 48 L HA 0.188 4.528 4.340 -0.001 0.000 0.199 48 L C 0.011 176.833 176.870 -0.080 0.000 1.074 48 L CA 0.451 55.215 54.840 -0.127 0.000 0.783 48 L CB 0.068 41.999 42.059 -0.212 0.000 0.955 48 L HN 0.474 nan 8.230 nan 0.000 0.460 49 I N -1.245 119.307 120.570 -0.030 0.000 2.689 49 I HA 0.311 4.481 4.170 -0.001 0.000 0.299 49 I C -0.856 175.275 176.117 0.024 0.000 1.059 49 I CA -0.705 60.579 61.300 -0.026 0.000 1.055 49 I CB 1.930 39.960 38.000 0.049 0.000 1.243 49 I HN -0.024 nan 8.210 nan 0.000 0.425 50 Y N 1.498 121.768 120.300 -0.050 0.000 2.562 50 Y HA 0.561 5.111 4.550 -0.001 0.000 0.345 50 Y C 0.004 175.875 175.900 -0.049 0.000 1.045 50 Y CA -1.911 56.136 58.100 -0.089 0.000 1.028 50 Y CB 1.162 39.550 38.460 -0.121 0.000 1.297 50 Y HN 0.739 nan 8.280 nan 0.000 0.463 51 E N 3.058 123.402 120.200 0.240 0.000 2.210 51 E HA -0.324 4.026 4.350 -0.001 0.000 0.201 51 E C -0.382 176.255 176.600 0.061 0.000 1.339 51 E CA 1.398 57.887 56.400 0.149 0.000 0.699 51 E CB -0.944 28.886 29.700 0.216 0.000 1.126 51 E HN 0.946 nan 8.360 nan 0.000 0.355 52 D N -1.200 119.237 120.400 0.061 0.000 3.587 52 D HA -0.287 4.353 4.640 -0.001 0.000 0.199 52 D C 1.017 177.352 176.300 0.059 0.000 1.393 52 D CA 2.302 56.345 54.000 0.072 0.000 2.278 52 D CB -1.393 39.439 40.800 0.053 0.000 1.271 52 D HN 0.729 nan 8.370 nan 0.000 0.427 53 N N -0.815 117.876 118.700 -0.016 0.000 2.166 53 N HA 0.031 4.771 4.740 -0.001 0.000 0.222 53 N C -0.380 175.037 175.510 -0.154 0.000 1.282 53 N CA -0.093 52.919 53.050 -0.063 0.000 0.890 53 N CB 0.690 39.150 38.487 -0.046 0.000 1.114 53 N HN -0.009 nan 8.380 nan 0.000 0.494 54 S N 1.881 117.422 115.700 -0.265 0.000 2.430 54 S HA 0.151 4.620 4.470 -0.001 0.000 0.282 54 S C 0.261 174.487 174.600 -0.623 0.000 1.186 54 S CA -0.432 57.499 58.200 -0.448 0.000 1.060 54 S CB 0.950 63.871 63.200 -0.465 0.000 0.966 54 S HN 0.210 nan 8.310 nan 0.000 0.501 55 R N 2.213 122.508 120.500 -0.341 0.000 2.585 55 R HA 0.121 4.460 4.340 -0.001 0.000 0.275 55 R C 0.443 176.596 176.300 -0.244 0.000 1.018 55 R CA -0.157 55.807 56.100 -0.226 0.000 1.072 55 R CB 0.238 30.481 30.300 -0.095 0.000 0.953 55 R HN 0.738 nan 8.270 nan 0.000 0.419 56 A N 3.642 126.385 122.820 -0.129 0.000 2.522 56 A HA -0.013 4.307 4.320 -0.001 0.000 0.256 56 A C 0.428 178.030 177.584 0.030 0.000 1.086 56 A CA 0.273 52.332 52.037 0.036 0.000 0.763 56 A CB 0.320 19.358 19.000 0.063 0.000 1.024 56 A HN 0.744 nan 8.150 nan 0.000 0.502 57 S N 2.202 117.947 115.700 0.075 0.000 2.702 57 S HA 0.318 4.787 4.470 -0.001 0.000 0.314 57 S C 1.600 176.221 174.600 0.035 0.000 1.244 57 S CA 1.529 59.758 58.200 0.047 0.000 1.058 57 S CB -0.374 62.863 63.200 0.062 0.000 0.783 57 S HN 2.423 nan 8.310 nan 0.000 0.503 58 G N 2.952 111.768 108.800 0.026 0.000 2.213 58 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.236 58 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.236 58 G C 0.150 175.069 174.900 0.033 0.000 0.991 58 G CA -0.036 45.081 45.100 0.028 0.000 0.629 58 G HN 0.988 nan 8.290 nan 0.000 0.517 59 V N 1.954 121.885 119.914 0.028 0.000 2.881 59 V HA 0.516 4.636 4.120 -0.001 0.000 0.303 59 V C 1.259 177.419 176.094 0.109 0.000 1.070 59 V CA 0.262 62.588 62.300 0.043 0.000 1.074 59 V CB 1.558 33.364 31.823 -0.029 0.000 1.012 59 V HN 0.441 nan 8.190 nan 0.000 0.482 60 S N 2.165 117.988 115.700 0.206 0.000 2.572 60 S HA 0.035 4.505 4.470 -0.001 0.000 0.279 60 S C 0.793 175.509 174.600 0.193 0.000 1.341 60 S CA -0.244 58.077 58.200 0.202 0.000 1.043 60 S CB 0.443 63.774 63.200 0.218 0.000 0.887 60 S HN 0.965 nan 8.310 nan 0.000 0.516 61 D N 1.025 121.464 120.400 0.065 0.000 2.378 61 D HA -0.086 4.554 4.640 -0.001 0.000 0.227 61 D C 0.929 177.190 176.300 -0.064 0.000 1.012 61 D CA 0.312 54.319 54.000 0.010 0.000 0.905 61 D CB -0.201 40.595 40.800 -0.007 0.000 0.895 61 D HN 0.507 nan 8.370 nan 0.000 0.532 62 R N -0.579 119.836 120.500 -0.141 0.000 2.310 62 R HA 0.196 4.536 4.340 -0.001 0.000 0.202 62 R C -0.358 175.561 176.300 -0.635 0.000 0.933 62 R CA 0.012 55.897 56.100 -0.359 0.000 1.054 62 R CB -0.123 29.931 30.300 -0.410 0.000 0.985 62 R HN 0.081 nan 8.270 nan 0.000 0.489 63 F N 1.155 121.057 119.950 -0.080 0.000 2.427 63 F HA 0.309 4.836 4.527 -0.001 0.000 0.348 63 F C 0.363 176.085 175.800 -0.131 0.000 1.125 63 F CA -0.925 57.007 58.000 -0.114 0.000 0.989 63 F CB 1.669 40.619 39.000 -0.083 0.000 1.165 63 F HN -0.122 nan 8.300 nan 0.000 0.442 64 S N 2.681 118.360 115.700 -0.035 0.000 2.599 64 S HA 0.997 5.467 4.470 -0.001 0.000 0.294 64 S C -0.906 173.616 174.600 -0.130 0.000 1.094 64 S CA -0.520 57.634 58.200 -0.077 0.000 0.931 64 S CB 2.228 65.370 63.200 -0.096 0.000 1.093 64 S HN 0.984 nan 8.310 nan 0.000 0.488 65 A N 0.983 123.731 122.820 -0.119 0.000 2.604 65 A HA 0.903 5.222 4.320 -0.001 0.000 0.295 65 A C -0.445 177.102 177.584 -0.062 0.000 1.067 65 A CA -0.289 51.658 52.037 -0.150 0.000 0.683 65 A CB 1.185 20.060 19.000 -0.209 0.000 1.281 65 A HN 2.150 nan 8.150 nan 0.000 0.407 66 S N 0.733 116.421 115.700 -0.018 0.000 2.625 66 S HA 0.888 5.358 4.470 -0.001 0.000 0.271 66 S C -1.220 173.426 174.600 0.078 0.000 1.161 66 S CA -0.739 57.474 58.200 0.021 0.000 0.820 66 S CB 2.087 65.285 63.200 -0.003 0.000 1.137 66 S HN 0.902 nan 8.310 nan 0.000 0.470 67 K N -0.052 120.387 120.400 0.064 0.000 2.509 67 K HA 0.654 4.974 4.320 -0.001 0.000 0.266 67 K C -1.227 175.402 176.600 0.048 0.000 0.987 67 K CA -0.377 55.956 56.287 0.076 0.000 0.868 67 K CB 2.090 34.636 32.500 0.077 0.000 1.421 67 K HN 1.052 nan 8.250 nan 0.000 0.444 68 S N 0.492 116.219 115.700 0.045 0.000 2.646 68 S HA 0.384 4.854 4.470 -0.001 0.000 0.217 68 S C 0.447 175.064 174.600 0.029 0.000 0.836 68 S CA 0.699 58.917 58.200 0.031 0.000 1.094 68 S CB -0.406 62.808 63.200 0.024 0.000 1.557 68 S HN 1.145 nan 8.310 nan 0.000 0.449 69 G N 2.603 111.422 108.800 0.031 0.000 3.226 69 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.270 69 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.270 69 G C 1.150 176.067 174.900 0.029 0.000 1.592 69 G CA 0.848 45.964 45.100 0.027 0.000 1.055 69 G HN 1.483 nan 8.290 nan 0.000 0.582 70 T N -0.114 114.455 114.554 0.026 0.000 2.737 70 T HA 0.268 4.618 4.350 -0.001 0.000 0.265 70 T C 1.817 176.537 174.700 0.032 0.000 1.038 70 T CA 2.413 64.528 62.100 0.025 0.000 1.144 70 T CB -0.640 68.241 68.868 0.021 0.000 0.866 70 T HN 2.003 nan 8.240 nan 0.000 0.434 71 S N 0.922 116.646 115.700 0.040 0.000 2.758 71 S HA 0.830 5.300 4.470 -0.001 0.000 0.292 71 S C -0.470 174.178 174.600 0.080 0.000 1.131 71 S CA -0.430 57.804 58.200 0.056 0.000 0.997 71 S CB 1.704 64.935 63.200 0.052 0.000 1.111 71 S HN 1.055 nan 8.310 nan 0.000 0.552 72 A N 0.134 123.029 122.820 0.124 0.000 2.586 72 A HA 0.851 5.170 4.320 -0.001 0.000 0.290 72 A C -0.604 177.146 177.584 0.276 0.000 1.086 72 A CA -0.237 51.921 52.037 0.200 0.000 0.665 72 A CB 0.925 20.070 19.000 0.243 0.000 1.279 72 A HN 2.251 nan 8.150 nan 0.000 0.423 73 S N -0.524 115.339 115.700 0.272 0.000 2.558 73 S HA 0.635 5.105 4.470 -0.001 0.000 0.277 73 S C -1.801 172.643 174.600 -0.261 0.000 1.143 73 S CA -0.468 57.784 58.200 0.087 0.000 0.865 73 S CB 1.036 64.236 63.200 -0.000 0.000 1.102 73 S HN 2.166 nan 8.310 nan 0.000 0.454 74 L N 2.640 123.477 121.223 -0.643 0.000 2.376 74 L HA 0.921 5.260 4.340 -0.001 0.000 0.275 74 L C -0.320 176.268 176.870 -0.471 0.000 0.987 74 L CA -0.268 54.082 54.840 -0.816 0.000 0.828 74 L CB 1.536 42.607 42.059 -1.646 0.000 1.249 74 L HN 1.160 nan 8.230 nan 0.000 0.409 75 A N 6.242 128.870 122.820 -0.320 0.000 2.292 75 A HA 0.688 5.008 4.320 -0.001 0.000 0.319 75 A C -0.406 177.006 177.584 -0.288 0.000 1.206 75 A CA -0.466 51.417 52.037 -0.255 0.000 0.835 75 A CB 0.329 19.212 19.000 -0.194 0.000 1.164 75 A HN 0.696 nan 8.150 nan 0.000 0.505 76 I N 3.640 124.019 120.570 -0.317 0.000 2.377 76 I HA 0.108 4.277 4.170 -0.001 0.000 0.282 76 I C 0.607 176.513 176.117 -0.352 0.000 1.091 76 I CA -0.167 60.863 61.300 -0.450 0.000 1.207 76 I CB 0.906 38.674 38.000 -0.387 0.000 1.429 76 I HN 0.675 nan 8.210 nan 0.000 0.491 77 S N 3.463 118.958 115.700 -0.341 0.000 3.919 77 S HA 0.494 4.964 4.470 -0.001 0.000 0.245 77 S C 0.853 175.316 174.600 -0.229 0.000 1.344 77 S CA -0.105 57.955 58.200 -0.234 0.000 0.896 77 S CB 0.185 63.270 63.200 -0.193 0.000 1.557 77 S HN 0.954 nan 8.310 nan 0.000 0.468 78 G N 1.406 110.085 108.800 -0.201 0.000 3.584 78 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.223 78 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.223 78 G C -0.305 174.518 174.900 -0.128 0.000 0.932 78 G CA -0.880 44.127 45.100 -0.155 0.000 1.111 78 G HN 0.685 nan 8.290 nan 0.000 0.689 79 L N 2.228 123.379 121.223 -0.120 0.000 2.806 79 L HA 0.215 4.555 4.340 -0.001 0.000 0.282 79 L C 0.741 177.591 176.870 -0.034 0.000 1.166 79 L CA 0.933 55.728 54.840 -0.075 0.000 0.969 79 L CB 0.118 42.140 42.059 -0.062 0.000 1.304 79 L HN 0.566 nan 8.230 nan 0.000 0.474 80 Q N 5.982 125.778 119.800 -0.007 0.000 2.421 80 Q HA 0.464 4.803 4.340 -0.001 0.000 0.280 80 Q C -2.566 173.464 176.000 0.049 0.000 1.085 80 Q CA -1.953 53.861 55.803 0.018 0.000 0.807 80 Q CB 1.681 30.428 28.738 0.016 0.000 1.405 80 Q HN 0.356 nan 8.270 nan 0.000 0.419 81 P HA -0.108 nan 4.420 nan 0.000 0.231 81 P C 0.217 177.568 177.300 0.084 0.000 1.158 81 P CA 0.976 64.117 63.100 0.068 0.000 0.763 81 P CB 0.360 32.095 31.700 0.059 0.000 0.805 82 E N -0.237 120.015 120.200 0.087 0.000 2.502 82 E HA -0.043 4.307 4.350 -0.001 0.000 0.194 82 E C 0.970 177.657 176.600 0.144 0.000 1.062 82 E CA 0.378 56.837 56.400 0.099 0.000 0.867 82 E CB -0.279 29.472 29.700 0.086 0.000 0.888 82 E HN 0.263 nan 8.360 nan 0.000 0.510 83 D N 0.098 120.601 120.400 0.171 0.000 2.389 83 D HA -0.029 4.611 4.640 -0.001 0.000 0.206 83 D C -0.028 176.443 176.300 0.285 0.000 1.055 83 D CA 0.145 54.313 54.000 0.281 0.000 0.856 83 D CB 0.254 41.209 40.800 0.259 0.000 0.957 83 D HN 0.161 nan 8.370 nan 0.000 0.509 84 E N 1.197 121.503 120.200 0.177 0.000 1.791 84 E HA 0.155 4.505 4.350 -0.001 0.000 0.263 84 E C -0.511 176.165 176.600 0.127 0.000 1.213 84 E CA 0.343 56.833 56.400 0.150 0.000 0.991 84 E CB 0.281 30.042 29.700 0.103 0.000 1.068 84 E HN -0.126 nan 8.360 nan 0.000 0.417 85 T N 2.040 116.682 114.554 0.147 0.000 2.762 85 T HA 0.190 4.540 4.350 -0.001 0.000 0.301 85 T C -1.370 173.336 174.700 0.010 0.000 1.299 85 T CA -0.868 61.251 62.100 0.030 0.000 1.005 85 T CB 1.430 70.236 68.868 -0.103 0.000 1.377 85 T HN 0.175 nan 8.240 nan 0.000 0.504 86 D N 0.258 120.624 120.400 -0.058 0.000 2.253 86 D HA 0.563 5.202 4.640 -0.001 0.000 0.249 86 D C -1.174 175.002 176.300 -0.206 0.000 1.049 86 D CA 0.373 54.348 54.000 -0.043 0.000 0.929 86 D CB 0.582 41.359 40.800 -0.038 0.000 1.176 86 D HN 0.295 nan 8.370 nan 0.000 0.437 87 Y N 0.734 121.001 120.300 -0.056 0.000 2.391 87 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 87 Y C -0.880 174.970 175.900 -0.083 0.000 0.965 87 Y CA -0.840 57.321 58.100 0.102 0.000 1.067 87 Y CB 1.184 39.781 38.460 0.227 0.000 1.199 87 Y HN 0.291 nan 8.280 nan 0.000 0.450 88 Y N 1.722 122.295 120.300 0.455 0.000 2.409 88 Y HA 0.578 5.128 4.550 -0.000 0.000 0.343 88 Y C 0.210 176.105 175.900 -0.009 0.000 0.973 88 Y CA -1.288 56.987 58.100 0.293 0.000 1.064 88 Y CB 1.488 40.225 38.460 0.461 0.000 1.207 88 Y HN 0.792 nan 8.280 nan 0.000 0.452 89 c N 0.650 119.086 118.600 -0.272 0.000 2.345 89 c HA 1.027 5.597 4.570 -0.001 0.000 0.370 89 c C -0.126 173.730 174.090 -0.389 0.000 1.209 89 c CA -0.779 55.029 56.329 -0.867 0.000 2.133 89 c CB 0.703 42.391 42.510 -1.371 0.000 2.293 89 c HN 1.092 nan 8.230 nan 0.000 0.544 90 A N 0.663 123.224 122.820 -0.431 0.000 2.530 90 A HA 0.770 5.089 4.320 -0.001 0.000 0.297 90 A C -0.415 177.069 177.584 -0.167 0.000 1.059 90 A CA 0.307 52.148 52.037 -0.326 0.000 0.782 90 A CB 0.242 18.922 19.000 -0.533 0.000 1.301 90 A HN 2.297 nan 8.150 nan 0.000 0.394 91 A N 2.016 124.800 122.820 -0.059 0.000 2.240 91 A HA 0.877 5.196 4.320 -0.001 0.000 0.292 91 A C -0.383 177.322 177.584 0.201 0.000 1.121 91 A CA -0.351 51.712 52.037 0.044 0.000 0.851 91 A CB 0.711 19.730 19.000 0.032 0.000 1.167 91 A HN 1.967 nan 8.150 nan 0.000 0.503 92 W N 0.346 121.624 121.300 -0.038 0.000 2.916 92 W HA 0.473 5.132 4.660 -0.001 0.000 0.317 92 W C -1.933 174.581 176.519 -0.007 0.000 1.047 92 W CA -0.186 57.147 57.345 -0.020 0.000 1.234 92 W CB 1.054 30.502 29.460 -0.021 0.000 1.143 92 W HN 0.839 nan 8.180 nan 0.000 0.372 93 D N 3.530 123.717 120.400 -0.355 0.000 3.704 93 D HA -0.123 4.517 4.640 -0.001 0.000 0.113 93 D C 0.256 176.441 176.300 -0.192 0.000 0.561 93 D CA 0.564 54.344 54.000 -0.367 0.000 0.742 93 D CB -0.858 39.725 40.800 -0.362 0.000 1.302 93 D HN 0.348 nan 8.370 nan 0.000 0.312 94 D N -0.550 119.763 120.400 -0.143 0.000 2.123 94 D HA 0.022 4.662 4.640 -0.001 0.000 0.200 94 D C 0.517 176.764 176.300 -0.087 0.000 0.976 94 D CA 1.237 55.185 54.000 -0.087 0.000 0.831 94 D CB 0.352 41.120 40.800 -0.053 0.000 0.974 94 D HN 0.294 nan 8.370 nan 0.000 0.469 95 S N -0.217 115.417 115.700 -0.110 0.000 2.568 95 S HA 0.524 4.994 4.470 -0.001 0.000 0.302 95 S C -0.450 174.058 174.600 -0.152 0.000 1.082 95 S CA -1.021 57.118 58.200 -0.102 0.000 1.009 95 S CB 2.017 65.166 63.200 -0.084 0.000 1.069 95 S HN -0.056 nan 8.310 nan 0.000 0.500 96 L N 1.721 122.860 121.223 -0.140 0.000 2.439 96 L HA 0.243 4.583 4.340 -0.001 0.000 0.269 96 L C 0.062 176.768 176.870 -0.273 0.000 1.179 96 L CA 0.903 55.627 54.840 -0.193 0.000 0.828 96 L CB -0.554 41.430 42.059 -0.125 0.000 1.106 96 L HN 0.848 nan 8.230 nan 0.000 0.467 97 D N 0.220 120.361 120.400 -0.432 0.000 2.737 97 D HA -0.121 4.519 4.640 -0.001 0.000 0.238 97 D C -0.783 174.954 176.300 -0.939 0.000 1.157 97 D CA 1.277 54.863 54.000 -0.690 0.000 0.694 97 D CB -0.447 40.221 40.800 -0.220 0.000 1.021 97 D HN 0.371 nan 8.370 nan 0.000 0.420 98 V N -2.817 116.443 119.914 -1.091 0.000 3.040 98 V HA 0.915 5.035 4.120 -0.001 0.000 0.312 98 V C -0.206 175.677 176.094 -0.352 0.000 1.115 98 V CA -0.495 61.472 62.300 -0.554 0.000 0.998 98 V CB 2.447 34.122 31.823 -0.246 0.000 1.042 98 V HN 0.280 nan 8.190 nan 0.000 0.433 99 A N 2.706 125.635 122.820 0.181 0.000 2.327 99 A HA 0.764 5.084 4.320 -0.001 0.000 0.283 99 A C -0.300 177.415 177.584 0.220 0.000 1.127 99 A CA -0.479 51.781 52.037 0.372 0.000 0.810 99 A CB 1.074 20.324 19.000 0.416 0.000 1.066 99 A HN 1.567 nan 8.150 nan 0.000 0.492 100 V N 3.669 123.670 119.914 0.146 0.000 2.266 100 V HA 0.256 4.376 4.120 -0.001 0.000 0.271 100 V C -0.689 175.463 176.094 0.098 0.000 1.032 100 V CA -0.227 62.145 62.300 0.120 0.000 0.806 100 V CB -0.363 31.493 31.823 0.056 0.000 1.052 100 V HN 0.727 nan 8.190 nan 0.000 0.449 101 F N 2.242 122.214 119.950 0.038 0.000 2.410 101 F HA 0.598 5.124 4.527 -0.001 0.000 0.334 101 F C 1.350 177.189 175.800 0.064 0.000 1.134 101 F CA 0.640 58.669 58.000 0.048 0.000 1.227 101 F CB 0.883 39.872 39.000 -0.018 0.000 1.194 101 F HN 0.499 nan 8.300 nan 0.000 0.571 102 G N 0.411 109.377 108.800 0.276 0.000 2.502 102 G HA2 0.281 4.241 3.960 -0.001 0.000 0.305 102 G HA3 0.281 4.241 3.960 -0.001 0.000 0.305 102 G C 0.582 175.668 174.900 0.310 0.000 1.190 102 G CA -0.510 44.699 45.100 0.181 0.000 0.933 102 G HN 0.624 nan 8.290 nan 0.000 0.503 103 T N 0.097 114.760 114.554 0.183 0.000 2.977 103 T HA 0.246 4.595 4.350 -0.001 0.000 0.271 103 T C 1.269 176.049 174.700 0.133 0.000 1.105 103 T CA 1.684 63.882 62.100 0.163 0.000 1.116 103 T CB -0.783 68.129 68.868 0.074 0.000 0.878 103 T HN 1.822 nan 8.240 nan 0.000 0.509 104 G N 0.546 109.304 108.800 -0.070 0.000 2.777 104 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.686 104 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.686 104 G C -0.500 174.252 174.900 -0.248 0.000 1.177 104 G CA -0.688 44.022 45.100 -0.651 0.000 0.775 104 G HN 0.284 nan 8.290 nan 0.000 0.613 105 T N 2.374 116.820 114.554 -0.180 0.000 2.841 105 T HA 0.564 4.914 4.350 -0.001 0.000 0.285 105 T C 0.109 174.831 174.700 0.038 0.000 0.991 105 T CA -0.661 61.428 62.100 -0.019 0.000 0.966 105 T CB 1.872 70.778 68.868 0.063 0.000 0.962 105 T HN 0.685 nan 8.240 nan 0.000 0.438 106 K N 2.884 123.294 120.400 0.016 0.000 2.234 106 K HA 0.552 4.871 4.320 -0.001 0.000 0.277 106 K C -0.287 176.347 176.600 0.056 0.000 1.038 106 K CA -0.676 55.640 56.287 0.048 0.000 0.888 106 K CB 0.953 33.450 32.500 -0.005 0.000 1.091 106 K HN 0.509 nan 8.250 nan 0.000 0.467 107 V N 2.505 122.500 119.914 0.136 0.000 2.394 107 V HA 0.515 4.634 4.120 -0.001 0.000 0.282 107 V C -0.825 175.304 176.094 0.059 0.000 1.031 107 V CA -0.010 62.336 62.300 0.076 0.000 0.881 107 V CB 1.408 33.283 31.823 0.086 0.000 0.982 107 V HN 0.743 nan 8.190 nan 0.000 0.451 108 T N 5.203 119.757 114.554 0.001 0.000 2.841 108 T HA 0.554 4.904 4.350 -0.001 0.000 0.283 108 T C -0.425 174.282 174.700 0.012 0.000 1.000 108 T CA -0.439 61.658 62.100 -0.004 0.000 0.977 108 T CB 1.677 70.489 68.868 -0.094 0.000 0.979 108 T HN 0.670 nan 8.240 nan 0.000 0.446 109 V N 4.161 124.104 119.914 0.048 0.000 2.348 109 V HA 0.202 4.322 4.120 -0.001 0.000 0.270 109 V C 0.125 176.288 176.094 0.115 0.000 1.037 109 V CA -0.837 61.499 62.300 0.061 0.000 0.872 109 V CB 0.578 32.434 31.823 0.056 0.000 1.002 109 V HN 0.682 nan 8.190 nan 0.000 0.464 110 L N 4.947 126.251 121.223 0.135 0.000 2.706 110 L HA 0.075 4.414 4.340 -0.001 0.000 0.282 110 L C 1.418 178.414 176.870 0.210 0.000 1.219 110 L CA 1.243 56.239 54.840 0.259 0.000 0.935 110 L CB 0.391 42.563 42.059 0.188 0.000 1.204 110 L HN 0.741 nan 8.230 nan 0.000 0.491 111 G N 3.614 112.573 108.800 0.265 0.000 3.044 111 G HA2 0.202 4.162 3.960 -0.001 0.000 0.223 111 G HA3 0.202 4.162 3.960 -0.001 0.000 0.223 111 G C 0.131 175.005 174.900 -0.043 0.000 1.123 111 G CA 0.199 45.361 45.100 0.104 0.000 0.765 111 G HN 0.637 nan 8.290 nan 0.000 0.546 112 Q N -0.744 118.975 119.800 -0.135 0.000 2.738 112 Q HA 0.453 4.793 4.340 -0.001 0.000 0.301 112 Q C -3.303 172.630 176.000 -0.111 0.000 0.901 112 Q CA -1.990 53.656 55.803 -0.262 0.000 0.756 112 Q CB 1.249 29.653 28.738 -0.556 0.000 1.463 112 Q HN -0.101 nan 8.270 nan 0.000 0.432 113 P HA 0.141 nan 4.420 nan 0.000 0.274 113 P C -0.908 176.517 177.300 0.208 0.000 1.231 113 P CA -0.254 62.891 63.100 0.075 0.000 0.790 113 P CB 0.568 32.292 31.700 0.040 0.000 0.951 114 K N 0.768 121.326 120.400 0.264 0.000 2.414 114 K HA 0.439 4.758 4.320 -0.001 0.000 0.272 114 K C -0.078 176.680 176.600 0.264 0.000 0.993 114 K CA 0.186 56.665 56.287 0.320 0.000 0.964 114 K CB 0.203 32.827 32.500 0.207 0.000 0.925 114 K HN 0.545 nan 8.250 nan 0.000 0.487 115 A N 3.293 126.309 122.820 0.327 0.000 2.429 115 A HA 0.289 4.608 4.320 -0.001 0.000 0.289 115 A C -0.940 176.770 177.584 0.210 0.000 1.043 115 A CA -0.917 51.259 52.037 0.231 0.000 0.722 115 A CB 0.644 19.775 19.000 0.219 0.000 1.243 115 A HN 0.853 nan 8.150 nan 0.000 0.415 116 N N 3.116 121.905 118.700 0.149 0.000 2.503 116 N HA 0.489 5.229 4.740 -0.001 0.000 0.267 116 N C -2.452 173.078 175.510 0.034 0.000 1.214 116 N CA -0.947 52.157 53.050 0.089 0.000 0.959 116 N CB 1.026 39.578 38.487 0.108 0.000 1.142 116 N HN 0.473 nan 8.380 nan 0.000 0.455 117 P HA 0.129 nan 4.420 nan 0.000 0.279 117 P C -1.022 176.293 177.300 0.025 0.000 1.252 117 P CA -0.310 62.798 63.100 0.014 0.000 0.811 117 P CB 0.834 32.413 31.700 -0.203 0.000 1.035 118 T N 1.073 115.670 114.554 0.073 0.000 2.767 118 T HA 0.364 4.713 4.350 -0.001 0.000 0.284 118 T C 0.037 174.769 174.700 0.052 0.000 0.973 118 T CA -0.367 61.765 62.100 0.053 0.000 0.996 118 T CB 0.558 69.465 68.868 0.064 0.000 0.927 118 T HN 0.092 nan 8.240 nan 0.000 0.456 119 V N 3.803 123.729 119.914 0.021 0.000 2.513 119 V HA 0.660 4.780 4.120 -0.001 0.000 0.299 119 V C 0.088 176.195 176.094 0.022 0.000 1.035 119 V CA -0.633 61.673 62.300 0.010 0.000 0.889 119 V CB 1.940 33.737 31.823 -0.042 0.000 0.988 119 V HN 1.004 nan 8.190 nan 0.000 0.440 120 T N 5.605 120.197 114.554 0.063 0.000 2.991 120 T HA 0.480 4.830 4.350 -0.001 0.000 0.303 120 T C -1.160 173.613 174.700 0.122 0.000 1.015 120 T CA -0.387 61.736 62.100 0.039 0.000 1.007 120 T CB 1.577 70.495 68.868 0.083 0.000 1.034 120 T HN 0.298 nan 8.240 nan 0.000 0.446 121 L N 3.886 125.123 121.223 0.023 0.000 2.295 121 L HA 0.728 5.068 4.340 -0.001 0.000 0.285 121 L C -1.573 175.347 176.870 0.084 0.000 1.035 121 L CA -0.987 53.941 54.840 0.148 0.000 0.806 121 L CB 0.274 42.408 42.059 0.125 0.000 1.214 121 L HN 0.554 nan 8.230 nan 0.000 0.426 122 F N 6.025 126.043 119.950 0.113 0.000 2.499 122 F HA 0.579 5.106 4.527 0.000 0.000 0.333 122 F C -2.065 173.747 175.800 0.021 0.000 1.138 122 F CA -2.210 55.829 58.000 0.064 0.000 0.945 122 F CB 1.299 40.322 39.000 0.039 0.000 1.181 122 F HN 0.375 nan 8.300 nan 0.000 0.435 123 P HA 0.320 nan 4.420 nan 0.000 0.276 123 P C -2.691 174.519 177.300 -0.150 0.000 1.261 123 P CA -1.659 61.395 63.100 -0.076 0.000 0.800 123 P CB 0.464 32.215 31.700 0.084 0.000 1.066 124 P HA 0.048 nan 4.420 nan 0.000 0.270 124 P C 0.160 177.378 177.300 -0.137 0.000 1.227 124 P CA 0.208 63.115 63.100 -0.321 0.000 0.788 124 P CB 0.034 31.420 31.700 -0.524 0.000 0.926 125 S N -0.550 115.097 115.700 -0.088 0.000 2.713 125 S HA 0.224 4.694 4.470 -0.001 0.000 0.277 125 S C 1.400 175.990 174.600 -0.017 0.000 1.168 125 S CA -0.006 58.180 58.200 -0.023 0.000 0.994 125 S CB 0.267 63.457 63.200 -0.016 0.000 1.054 125 S HN 0.526 nan 8.310 nan 0.000 0.555 126 S N 0.783 116.491 115.700 0.012 0.000 2.387 126 S HA -0.149 4.321 4.470 -0.001 0.000 0.226 126 S C 1.691 176.297 174.600 0.009 0.000 1.026 126 S CA 0.847 59.062 58.200 0.026 0.000 0.972 126 S CB -0.797 62.423 63.200 0.034 0.000 0.814 126 S HN 0.801 nan 8.310 nan 0.000 0.477 127 E N 2.405 122.605 120.200 -0.000 0.000 2.023 127 E HA -0.256 4.094 4.350 -0.001 0.000 0.196 127 E C 1.955 178.542 176.600 -0.022 0.000 1.003 127 E CA 1.545 57.940 56.400 -0.009 0.000 0.809 127 E CB -0.895 28.799 29.700 -0.010 0.000 0.755 127 E HN 0.766 nan 8.360 nan 0.000 0.449 128 E N 0.520 120.697 120.200 -0.039 0.000 2.265 128 E HA -0.095 4.255 4.350 -0.001 0.000 0.196 128 E C 2.226 178.796 176.600 -0.049 0.000 0.996 128 E CA 0.331 56.698 56.400 -0.055 0.000 0.832 128 E CB 0.031 29.679 29.700 -0.086 0.000 0.756 128 E HN 0.264 nan 8.360 nan 0.000 0.491 129 L N 0.156 121.358 121.223 -0.035 0.000 2.307 129 L HA -0.050 4.290 4.340 -0.001 0.000 0.211 129 L C 2.333 179.210 176.870 0.011 0.000 1.099 129 L CA 0.428 55.262 54.840 -0.010 0.000 0.816 129 L CB -0.019 42.050 42.059 0.017 0.000 0.952 129 L HN 0.076 nan 8.230 nan 0.000 0.455 130 Q N -0.130 119.674 119.800 0.007 0.000 2.369 130 Q HA -0.030 4.310 4.340 -0.001 0.000 0.206 130 Q C 1.843 177.845 176.000 0.003 0.000 0.963 130 Q CA 1.129 56.939 55.803 0.011 0.000 0.894 130 Q CB 0.059 28.803 28.738 0.010 0.000 0.965 130 Q HN 0.479 nan 8.270 nan 0.000 0.475 131 A N 0.919 123.736 122.820 -0.006 0.000 2.308 131 A HA 0.072 4.392 4.320 -0.001 0.000 0.217 131 A C 0.385 177.963 177.584 -0.011 0.000 1.216 131 A CA -0.013 52.017 52.037 -0.012 0.000 0.864 131 A CB 0.007 18.994 19.000 -0.022 0.000 0.902 131 A HN 0.417 nan 8.150 nan 0.000 0.499 132 N N -0.661 118.037 118.700 -0.004 0.000 2.758 132 N HA -0.148 4.592 4.740 -0.001 0.000 0.248 132 N C -0.595 174.909 175.510 -0.010 0.000 1.076 132 N CA 1.433 54.484 53.050 0.002 0.000 0.696 132 N CB -1.205 37.285 38.487 0.005 0.000 0.979 132 N HN 0.709 nan 8.380 nan 0.000 0.550 133 K N -0.730 119.653 120.400 -0.028 0.000 2.495 133 K HA 0.897 5.216 4.320 -0.001 0.000 0.268 133 K C -1.262 175.280 176.600 -0.096 0.000 1.008 133 K CA -0.595 55.660 56.287 -0.052 0.000 0.882 133 K CB 2.052 34.513 32.500 -0.065 0.000 1.443 133 K HN 0.137 nan 8.250 nan 0.000 0.447 134 A N 0.876 123.614 122.820 -0.137 0.000 2.480 134 A HA 0.556 4.875 4.320 -0.001 0.000 0.289 134 A C -1.370 176.058 177.584 -0.260 0.000 1.044 134 A CA -0.603 51.275 52.037 -0.265 0.000 0.761 134 A CB 1.462 20.258 19.000 -0.340 0.000 1.289 134 A HN 0.489 nan 8.150 nan 0.000 0.401 135 T N 3.376 117.758 114.554 -0.288 0.000 2.928 135 T HA 0.591 4.940 4.350 -0.001 0.000 0.296 135 T C -0.407 174.137 174.700 -0.260 0.000 1.000 135 T CA -0.411 61.553 62.100 -0.227 0.000 0.989 135 T CB 0.907 69.690 68.868 -0.142 0.000 1.005 135 T HN 0.555 nan 8.240 nan 0.000 0.442 136 L N 2.302 123.364 121.223 -0.269 0.000 2.334 136 L HA 0.879 5.218 4.340 -0.001 0.000 0.275 136 L C -0.174 176.729 176.870 0.056 0.000 1.036 136 L CA -1.293 53.459 54.840 -0.147 0.000 0.807 136 L CB 1.388 43.354 42.059 -0.155 0.000 1.231 136 L HN 0.338 nan 8.230 nan 0.000 0.438 137 V N 1.574 121.607 119.914 0.199 0.000 2.680 137 V HA 0.383 4.503 4.120 -0.001 0.000 0.309 137 V C -0.924 175.439 176.094 0.449 0.000 1.052 137 V CA -0.492 61.970 62.300 0.270 0.000 0.908 137 V CB 2.040 33.891 31.823 0.046 0.000 1.001 137 V HN 0.944 nan 8.190 nan 0.000 0.431 138 c N 8.051 126.924 118.600 0.454 0.000 2.242 138 c HA 0.589 5.159 4.570 -0.001 0.000 0.317 138 c C -0.335 173.883 174.090 0.213 0.000 1.087 138 c CA -0.940 55.556 56.329 0.278 0.000 1.535 138 c CB -0.717 41.794 42.510 0.001 0.000 1.893 138 c HN 0.870 nan 8.230 nan 0.000 0.426 139 L N 6.657 128.035 121.223 0.259 0.000 2.367 139 L HA 0.544 4.884 4.340 -0.001 0.000 0.275 139 L C -0.289 176.680 176.870 0.164 0.000 1.129 139 L CA 0.614 55.578 54.840 0.206 0.000 0.839 139 L CB 0.583 42.792 42.059 0.249 0.000 1.133 139 L HN 0.598 nan 8.230 nan 0.000 0.453 140 I N 5.157 125.828 120.570 0.169 0.000 2.411 140 I HA 0.430 4.600 4.170 -0.001 0.000 0.284 140 I C -0.193 176.111 176.117 0.311 0.000 1.012 140 I CA -0.068 61.339 61.300 0.178 0.000 1.119 140 I CB 1.292 39.355 38.000 0.105 0.000 1.261 140 I HN 0.735 nan 8.210 nan 0.000 0.448 141 S N 3.288 119.153 115.700 0.274 0.000 2.697 141 S HA 0.515 4.985 4.470 -0.001 0.000 0.289 141 S C -0.853 173.896 174.600 0.248 0.000 1.149 141 S CA -0.732 57.619 58.200 0.252 0.000 0.850 141 S CB 1.893 65.174 63.200 0.135 0.000 1.151 141 S HN 0.644 nan 8.310 nan 0.000 0.491 142 D N 0.669 121.138 120.400 0.116 0.000 2.812 142 D HA -0.131 4.509 4.640 -0.001 0.000 0.237 142 D C -0.573 175.829 176.300 0.170 0.000 1.162 142 D CA 1.560 55.606 54.000 0.077 0.000 0.740 142 D CB -1.851 38.988 40.800 0.064 0.000 1.000 142 D HN 0.636 nan 8.370 nan 0.000 0.416 143 F N -0.952 119.030 119.950 0.054 0.000 2.588 143 F HA 0.754 5.282 4.527 0.001 0.000 0.310 143 F C -1.274 174.650 175.800 0.206 0.000 1.082 143 F CA -1.497 56.483 58.000 -0.033 0.000 0.929 143 F CB 1.770 40.576 39.000 -0.324 0.000 1.254 143 F HN -0.071 nan 8.300 nan 0.000 0.455 144 Y N 2.862 123.354 120.300 0.321 0.000 2.436 144 Y HA 0.583 5.133 4.550 -0.001 0.000 0.327 144 Y C -3.048 173.102 175.900 0.416 0.000 1.138 144 Y CA -2.355 55.937 58.100 0.320 0.000 1.042 144 Y CB 2.426 41.012 38.460 0.210 0.000 1.302 144 Y HN 0.488 nan 8.280 nan 0.000 0.439 145 P HA 0.175 nan 4.420 nan 0.000 0.272 145 P C -0.026 177.178 177.300 -0.159 0.000 1.254 145 P CA 0.133 62.855 63.100 -0.631 0.000 0.795 145 P CB 0.658 32.085 31.700 -0.455 0.000 1.022 146 G N -0.630 107.862 108.800 -0.513 0.000 3.541 146 G HA2 0.480 4.440 3.960 -0.001 0.000 0.253 146 G HA3 0.480 4.440 3.960 -0.001 0.000 0.253 146 G C -0.398 174.422 174.900 -0.133 0.000 1.017 146 G CA 0.078 44.748 45.100 -0.718 0.000 1.832 146 G HN 0.638 nan 8.290 nan 0.000 0.649 147 A N 0.073 123.020 122.820 0.212 0.000 2.513 147 A HA 0.752 5.072 4.320 -0.001 0.000 0.296 147 A C -0.608 177.020 177.584 0.073 0.000 1.052 147 A CA -0.305 51.797 52.037 0.108 0.000 0.714 147 A CB 1.404 20.401 19.000 -0.006 0.000 1.279 147 A HN 1.344 nan 8.150 nan 0.000 0.397 148 V N -1.187 118.716 119.914 -0.019 0.000 3.167 148 V HA 0.987 5.107 4.120 -0.001 0.000 0.310 148 V C -0.319 175.734 176.094 -0.069 0.000 1.207 148 V CA -0.219 62.006 62.300 -0.124 0.000 1.059 148 V CB 1.500 33.101 31.823 -0.370 0.000 1.079 148 V HN 1.611 nan 8.190 nan 0.000 0.446 149 T N 0.414 114.919 114.554 -0.082 0.000 2.879 149 T HA 0.724 5.074 4.350 -0.001 0.000 0.290 149 T C -1.321 173.332 174.700 -0.079 0.000 0.993 149 T CA -0.310 61.760 62.100 -0.052 0.000 0.975 149 T CB 1.294 70.145 68.868 -0.028 0.000 0.981 149 T HN 0.965 nan 8.240 nan 0.000 0.439 150 V N 3.821 123.694 119.914 -0.069 0.000 2.555 150 V HA 0.940 5.060 4.120 -0.001 0.000 0.302 150 V C 0.110 176.154 176.094 -0.084 0.000 1.038 150 V CA -0.690 61.536 62.300 -0.124 0.000 0.887 150 V CB 1.509 33.259 31.823 -0.123 0.000 0.991 150 V HN 1.209 nan 8.190 nan 0.000 0.434 151 A N 3.746 126.477 122.820 -0.149 0.000 2.449 151 A HA 0.882 5.201 4.320 -0.001 0.000 0.302 151 A C -1.958 175.548 177.584 -0.130 0.000 1.048 151 A CA -0.551 51.458 52.037 -0.046 0.000 0.708 151 A CB 1.261 20.256 19.000 -0.008 0.000 1.274 151 A HN 0.772 nan 8.150 nan 0.000 0.410 152 W N 1.311 122.626 121.300 0.024 0.000 2.736 152 W HA 0.688 5.349 4.660 0.001 0.000 0.335 152 W C -0.280 176.263 176.519 0.040 0.000 1.059 152 W CA -0.309 57.066 57.345 0.050 0.000 1.226 152 W CB 2.336 31.836 29.460 0.067 0.000 1.416 152 W HN 0.606 nan 8.180 nan 0.000 0.505 153 K N 1.717 122.291 120.400 0.291 0.000 2.400 153 K HA 0.927 5.247 4.320 -0.001 0.000 0.246 153 K C -1.113 175.508 176.600 0.035 0.000 0.995 153 K CA -1.082 55.278 56.287 0.122 0.000 0.840 153 K CB 2.026 34.547 32.500 0.035 0.000 1.293 153 K HN 0.365 nan 8.250 nan 0.000 0.445 154 A N 1.707 124.416 122.820 -0.186 0.000 2.457 154 A HA 0.486 4.806 4.320 -0.001 0.000 0.283 154 A C -1.099 176.236 177.584 -0.414 0.000 1.166 154 A CA -0.691 50.964 52.037 -0.637 0.000 0.740 154 A CB -0.047 18.278 19.000 -1.124 0.000 1.181 154 A HN 0.786 nan 8.150 nan 0.000 0.446 155 D N 1.987 122.196 120.400 -0.317 0.000 2.699 155 D HA -0.190 4.450 4.640 -0.001 0.000 0.239 155 D C 0.980 177.228 176.300 -0.087 0.000 1.136 155 D CA 2.281 56.190 54.000 -0.151 0.000 0.668 155 D CB -1.498 39.251 40.800 -0.086 0.000 1.060 155 D HN 2.095 nan 8.370 nan 0.000 0.429 156 G N -0.926 107.829 108.800 -0.076 0.000 2.221 156 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.265 156 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.265 156 G C 0.121 175.004 174.900 -0.029 0.000 1.041 156 G CA 0.508 45.585 45.100 -0.038 0.000 0.807 156 G HN 0.648 nan 8.290 nan 0.000 0.502 157 S N 1.071 116.747 115.700 -0.041 0.000 2.561 157 S HA 0.684 5.153 4.470 -0.001 0.000 0.303 157 S C -2.220 172.381 174.600 0.002 0.000 1.110 157 S CA -1.056 57.133 58.200 -0.018 0.000 1.034 157 S CB 2.650 65.839 63.200 -0.020 0.000 1.010 157 S HN 0.248 nan 8.310 nan 0.000 0.482 158 P HA 0.045 nan 4.420 nan 0.000 0.264 158 P C -0.972 176.368 177.300 0.065 0.000 1.183 158 P CA -0.100 63.033 63.100 0.054 0.000 0.763 158 P CB 0.386 32.113 31.700 0.045 0.000 0.807 159 V N 5.316 125.297 119.914 0.111 0.000 2.326 159 V HA 0.144 4.264 4.120 -0.001 0.000 0.281 159 V C 1.278 177.436 176.094 0.107 0.000 1.015 159 V CA -0.250 62.116 62.300 0.109 0.000 0.823 159 V CB 1.177 33.077 31.823 0.127 0.000 1.009 159 V HN 0.519 nan 8.190 nan 0.000 0.436 160 K N 3.067 123.505 120.400 0.063 0.000 2.141 160 K HA 0.297 4.617 4.320 -0.001 0.000 0.202 160 K C 1.065 177.675 176.600 0.016 0.000 1.045 160 K CA 0.771 57.086 56.287 0.047 0.000 0.971 160 K CB 0.179 32.699 32.500 0.034 0.000 0.795 160 K HN 0.596 nan 8.250 nan 0.000 0.459 161 A N 1.341 124.167 122.820 0.009 0.000 2.491 161 A HA 0.434 4.754 4.320 -0.001 0.000 0.261 161 A C 0.869 178.422 177.584 -0.051 0.000 1.101 161 A CA 0.730 52.760 52.037 -0.012 0.000 0.772 161 A CB -0.614 18.390 19.000 0.006 0.000 1.043 161 A HN 0.553 nan 8.150 nan 0.000 0.501 162 G N 0.926 109.682 108.800 -0.075 0.000 2.225 162 G HA2 0.093 4.053 3.960 -0.001 0.000 0.264 162 G HA3 0.093 4.053 3.960 -0.001 0.000 0.264 162 G C 0.122 174.881 174.900 -0.234 0.000 1.060 162 G CA 0.567 45.592 45.100 -0.124 0.000 0.833 162 G HN 2.384 nan 8.290 nan 0.000 0.498 163 V N -3.148 116.627 119.914 -0.232 0.000 2.680 163 V HA 0.972 5.092 4.120 -0.001 0.000 0.309 163 V C -0.529 175.403 176.094 -0.269 0.000 1.052 163 V CA -1.115 60.998 62.300 -0.311 0.000 0.908 163 V CB 2.227 33.955 31.823 -0.159 0.000 1.001 163 V HN 0.222 nan 8.190 nan 0.000 0.431 164 E N 2.506 122.438 120.200 -0.447 0.000 2.312 164 E HA 0.669 5.019 4.350 -0.001 0.000 0.267 164 E C -1.071 175.439 176.600 -0.151 0.000 0.894 164 E CA -0.566 55.640 56.400 -0.323 0.000 0.773 164 E CB 2.426 31.870 29.700 -0.427 0.000 1.241 164 E HN 0.873 nan 8.360 nan 0.000 0.432 165 T N 0.950 115.499 114.554 -0.008 0.000 2.928 165 T HA 0.278 4.627 4.350 -0.001 0.000 0.296 165 T C -0.136 174.621 174.700 0.095 0.000 1.000 165 T CA -0.493 61.655 62.100 0.079 0.000 0.989 165 T CB 1.793 70.717 68.868 0.093 0.000 1.005 165 T HN 0.204 nan 8.240 nan 0.000 0.442 166 T N 3.156 117.789 114.554 0.131 0.000 2.898 166 T HA 0.229 4.578 4.350 -0.001 0.000 0.301 166 T C 0.340 175.115 174.700 0.125 0.000 1.049 166 T CA -0.168 62.010 62.100 0.130 0.000 1.095 166 T CB 0.319 69.275 68.868 0.148 0.000 0.976 166 T HN 0.321 nan 8.240 nan 0.000 0.539 167 K N 3.459 123.927 120.400 0.114 0.000 2.234 167 K HA 0.276 4.595 4.320 -0.001 0.000 0.282 167 K C -2.289 174.404 176.600 0.155 0.000 1.039 167 K CA -1.681 54.675 56.287 0.116 0.000 0.928 167 K CB 0.798 33.351 32.500 0.089 0.000 1.039 167 K HN 0.362 nan 8.250 nan 0.000 0.470 168 P HA -0.078 nan 4.420 nan 0.000 0.265 168 P C -0.816 176.676 177.300 0.320 0.000 1.187 168 P CA 0.140 63.410 63.100 0.283 0.000 0.766 168 P CB 0.646 32.516 31.700 0.283 0.000 0.820 169 S N 1.316 117.198 115.700 0.303 0.000 2.546 169 S HA 0.438 4.908 4.470 -0.001 0.000 0.274 169 S C -0.837 173.675 174.600 -0.148 0.000 1.121 169 S CA -1.096 57.207 58.200 0.171 0.000 0.887 169 S CB 1.404 64.653 63.200 0.082 0.000 1.094 169 S HN 0.312 nan 8.310 nan 0.000 0.474 170 K N 2.211 122.382 120.400 -0.381 0.000 2.315 170 K HA 0.208 4.528 4.320 -0.001 0.000 0.291 170 K C 0.041 176.445 176.600 -0.328 0.000 1.074 170 K CA -0.244 55.650 56.287 -0.656 0.000 0.936 170 K CB 0.243 32.412 32.500 -0.553 0.000 1.049 170 K HN 0.543 nan 8.250 nan 0.000 0.471 171 Q N 1.181 120.794 119.800 -0.311 0.000 2.308 171 Q HA 0.006 4.345 4.340 -0.001 0.000 0.207 171 Q C 1.103 177.009 176.000 -0.156 0.000 1.035 171 Q CA 0.065 55.762 55.803 -0.177 0.000 1.008 171 Q CB 1.198 29.852 28.738 -0.139 0.000 1.168 171 Q HN 0.786 nan 8.270 nan 0.000 0.565 172 S N 0.520 116.158 115.700 -0.103 0.000 2.584 172 S HA -0.136 4.334 4.470 -0.001 0.000 0.240 172 S C 0.693 175.246 174.600 -0.079 0.000 0.975 172 S CA 1.425 59.576 58.200 -0.080 0.000 0.949 172 S CB -0.177 62.990 63.200 -0.055 0.000 0.761 172 S HN 0.601 nan 8.310 nan 0.000 0.536 173 N N 0.524 119.169 118.700 -0.092 0.000 2.254 173 N HA 0.194 4.934 4.740 -0.001 0.000 0.190 173 N C 0.284 175.730 175.510 -0.106 0.000 1.107 173 N CA 0.431 53.433 53.050 -0.081 0.000 0.869 173 N CB -0.885 37.563 38.487 -0.066 0.000 0.983 173 N HN 0.564 nan 8.380 nan 0.000 0.487 174 N N -2.193 116.420 118.700 -0.146 0.000 3.002 174 N HA -0.146 4.594 4.740 -0.001 0.000 0.229 174 N C -1.108 174.277 175.510 -0.208 0.000 0.927 174 N CA 0.794 53.740 53.050 -0.174 0.000 0.980 174 N CB -0.476 37.932 38.487 -0.132 0.000 1.077 174 N HN 0.095 nan 8.380 nan 0.000 0.572 175 K N 0.029 120.302 120.400 -0.211 0.000 2.211 175 K HA 0.539 4.859 4.320 -0.001 0.000 0.237 175 K C -0.567 175.783 176.600 -0.416 0.000 1.002 175 K CA -0.443 55.749 56.287 -0.158 0.000 0.885 175 K CB 0.358 32.815 32.500 -0.073 0.000 1.136 175 K HN 0.048 nan 8.250 nan 0.000 0.448 176 Y N -0.195 119.844 120.300 -0.437 0.000 2.335 176 Y HA 0.586 5.136 4.550 -0.001 0.000 0.323 176 Y C 0.282 175.734 175.900 -0.747 0.000 1.224 176 Y CA -0.601 57.098 58.100 -0.669 0.000 1.241 176 Y CB 1.584 39.421 38.460 -1.038 0.000 1.235 176 Y HN 0.559 nan 8.280 nan 0.000 0.492 177 A N 1.081 123.777 122.820 -0.207 0.000 2.435 177 A HA 0.975 5.295 4.320 -0.001 0.000 0.304 177 A C -1.257 176.447 177.584 0.200 0.000 1.064 177 A CA -0.163 51.894 52.037 0.034 0.000 0.727 177 A CB 1.326 20.334 19.000 0.014 0.000 1.284 177 A HN 0.958 nan 8.150 nan 0.000 0.415 178 A N 0.346 123.346 122.820 0.299 0.000 2.588 178 A HA 0.964 5.284 4.320 -0.001 0.000 0.290 178 A C -0.523 177.181 177.584 0.200 0.000 1.136 178 A CA 0.081 52.275 52.037 0.261 0.000 0.681 178 A CB 1.145 20.345 19.000 0.333 0.000 1.282 178 A HN 2.392 nan 8.150 nan 0.000 0.421 179 S N -0.577 115.229 115.700 0.178 0.000 2.535 179 S HA 0.771 5.240 4.470 -0.001 0.000 0.272 179 S C -0.834 173.900 174.600 0.223 0.000 1.149 179 S CA -0.182 58.128 58.200 0.182 0.000 0.888 179 S CB 1.307 64.597 63.200 0.150 0.000 1.110 179 S HN 1.881 nan 8.310 nan 0.000 0.463 180 S N 1.250 117.119 115.700 0.280 0.000 2.538 180 S HA 0.824 5.294 4.470 -0.001 0.000 0.288 180 S C -1.406 173.485 174.600 0.485 0.000 1.108 180 S CA -0.702 57.703 58.200 0.342 0.000 0.971 180 S CB 0.762 64.185 63.200 0.372 0.000 1.041 180 S HN 1.087 nan 8.310 nan 0.000 0.483 181 Y N 2.630 123.052 120.300 0.203 0.000 2.536 181 Y HA 0.867 5.416 4.550 -0.001 0.000 0.347 181 Y C -1.344 174.393 175.900 -0.271 0.000 1.000 181 Y CA -1.608 56.492 58.100 0.001 0.000 1.051 181 Y CB 1.115 39.549 38.460 -0.043 0.000 1.259 181 Y HN 0.499 nan 8.280 nan 0.000 0.468 182 L N 2.603 123.558 121.223 -0.446 0.000 2.372 182 L HA 0.586 4.926 4.340 -0.001 0.000 0.273 182 L C -0.978 175.693 176.870 -0.332 0.000 0.989 182 L CA -0.510 53.942 54.840 -0.647 0.000 0.841 182 L CB 1.599 42.877 42.059 -1.302 0.000 1.225 182 L HN 0.769 nan 8.230 nan 0.000 0.414 183 S N 5.036 120.623 115.700 -0.189 0.000 2.465 183 S HA 0.793 5.262 4.470 -0.001 0.000 0.279 183 S C -0.385 174.147 174.600 -0.113 0.000 1.201 183 S CA -0.249 57.896 58.200 -0.092 0.000 1.053 183 S CB 0.202 63.398 63.200 -0.007 0.000 0.953 183 S HN 0.482 nan 8.310 nan 0.000 0.488 184 L N 2.283 123.440 121.223 -0.111 0.000 2.301 184 L HA 0.635 4.975 4.340 -0.001 0.000 0.249 184 L C 0.514 177.368 176.870 -0.026 0.000 1.069 184 L CA -0.682 54.126 54.840 -0.053 0.000 0.865 184 L CB 1.205 43.226 42.059 -0.064 0.000 1.467 184 L HN 0.617 nan 8.230 nan 0.000 0.419 185 T N -3.172 111.399 114.554 0.028 0.000 2.902 185 T HA 0.497 4.847 4.350 -0.001 0.000 0.283 185 T C -2.240 172.518 174.700 0.097 0.000 1.009 185 T CA -1.871 60.255 62.100 0.043 0.000 1.051 185 T CB 1.696 70.595 68.868 0.051 0.000 0.999 185 T HN 0.369 nan 8.240 nan 0.000 0.474 186 P HA -0.091 nan 4.420 nan 0.000 0.227 186 P C 1.091 178.520 177.300 0.216 0.000 1.145 186 P CA 0.828 64.026 63.100 0.163 0.000 0.769 186 P CB 0.142 31.903 31.700 0.101 0.000 0.769 187 E N -1.710 118.581 120.200 0.151 0.000 2.453 187 E HA 0.002 4.351 4.350 -0.001 0.000 0.211 187 E C 1.700 178.363 176.600 0.106 0.000 0.897 187 E CA 0.146 56.609 56.400 0.105 0.000 1.063 187 E CB -0.679 29.053 29.700 0.054 0.000 1.080 187 E HN 0.213 nan 8.360 nan 0.000 0.512 188 Q N 0.227 120.113 119.800 0.143 0.000 2.226 188 Q HA -0.073 4.267 4.340 -0.001 0.000 0.204 188 Q C 1.664 177.860 176.000 0.327 0.000 0.975 188 Q CA 1.421 57.325 55.803 0.167 0.000 0.866 188 Q CB -0.139 28.697 28.738 0.163 0.000 0.915 188 Q HN 0.506 nan 8.270 nan 0.000 0.440 189 W N 1.290 122.663 121.300 0.121 0.000 2.413 189 W HA -0.147 4.513 4.660 -0.001 0.000 0.315 189 W C 0.948 177.622 176.519 0.258 0.000 1.186 189 W CA 0.968 58.412 57.345 0.165 0.000 1.326 189 W CB 0.001 29.467 29.460 0.009 0.000 1.153 189 W HN -0.082 nan 8.180 nan 0.000 0.489 190 K N 0.866 121.184 120.400 -0.137 0.000 2.525 190 K HA -0.069 4.250 4.320 -0.001 0.000 0.192 190 K C 1.916 178.426 176.600 -0.150 0.000 1.029 190 K CA 1.207 57.332 56.287 -0.270 0.000 1.029 190 K CB -0.140 32.276 32.500 -0.140 0.000 0.814 190 K HN 0.122 nan 8.250 nan 0.000 0.503 191 S N -0.443 115.191 115.700 -0.109 0.000 2.558 191 S HA -0.001 4.468 4.470 -0.001 0.000 0.217 191 S C 0.288 174.731 174.600 -0.262 0.000 0.975 191 S CA -0.235 57.856 58.200 -0.183 0.000 0.912 191 S CB -0.188 62.887 63.200 -0.208 0.000 0.776 191 S HN 0.289 nan 8.310 nan 0.000 0.526 192 H N 0.330 119.353 119.070 -0.078 0.000 2.529 192 H HA 0.511 5.067 4.556 -0.000 0.000 0.348 192 H C 0.994 176.202 175.328 -0.199 0.000 1.152 192 H CA -1.171 54.780 56.048 -0.161 0.000 1.202 192 H CB 1.202 30.771 29.762 -0.321 0.000 1.562 192 H HN -0.054 nan 8.280 nan 0.000 0.515 193 R N 1.006 121.484 120.500 -0.038 0.000 2.148 193 R HA 0.036 4.375 4.340 -0.001 0.000 0.223 193 R C -0.079 176.164 176.300 -0.094 0.000 1.088 193 R CA 0.814 56.868 56.100 -0.077 0.000 0.985 193 R CB 0.094 30.361 30.300 -0.054 0.000 0.880 193 R HN 0.652 nan 8.270 nan 0.000 0.451 194 S N -1.742 113.873 115.700 -0.141 0.000 2.645 194 S HA 0.399 4.869 4.470 -0.001 0.000 0.268 194 S C -1.649 172.812 174.600 -0.232 0.000 1.110 194 S CA -1.093 57.070 58.200 -0.062 0.000 0.823 194 S CB 0.843 64.046 63.200 0.005 0.000 1.091 194 S HN 0.099 nan 8.310 nan 0.000 0.466 195 Y N 1.075 121.464 120.300 0.149 0.000 2.462 195 Y HA 0.754 5.304 4.550 0.000 0.000 0.346 195 Y C 0.344 176.385 175.900 0.235 0.000 0.976 195 Y CA -0.060 58.174 58.100 0.223 0.000 1.044 195 Y CB 2.516 41.209 38.460 0.388 0.000 1.230 195 Y HN 1.083 nan 8.280 nan 0.000 0.455 196 S N 1.109 117.004 115.700 0.326 0.000 2.570 196 S HA 0.655 5.125 4.470 -0.001 0.000 0.286 196 S C -1.268 173.356 174.600 0.039 0.000 1.099 196 S CA -0.825 57.474 58.200 0.165 0.000 0.913 196 S CB 1.536 64.775 63.200 0.065 0.000 1.085 196 S HN 0.819 nan 8.310 nan 0.000 0.480 197 c N 2.623 121.109 118.600 -0.190 0.000 2.329 197 c HA 0.671 5.241 4.570 -0.001 0.000 0.329 197 c C -0.499 173.376 174.090 -0.358 0.000 1.275 197 c CA -0.121 55.836 56.329 -0.620 0.000 1.726 197 c CB 0.621 42.630 42.510 -0.836 0.000 2.291 197 c HN 0.970 nan 8.230 nan 0.000 0.514 198 Q N 4.625 124.217 119.800 -0.348 0.000 2.327 198 Q HA 0.578 4.918 4.340 -0.001 0.000 0.270 198 Q C -1.646 174.234 176.000 -0.199 0.000 1.022 198 Q CA -0.316 55.366 55.803 -0.202 0.000 0.773 198 Q CB 1.802 30.466 28.738 -0.122 0.000 1.251 198 Q HN 0.724 nan 8.270 nan 0.000 0.457 199 V N 3.546 123.361 119.914 -0.165 0.000 2.384 199 V HA 0.403 4.523 4.120 -0.001 0.000 0.287 199 V C -0.183 175.847 176.094 -0.107 0.000 1.020 199 V CA -0.540 61.666 62.300 -0.156 0.000 0.850 199 V CB 1.618 33.328 31.823 -0.189 0.000 0.987 199 V HN 0.768 nan 8.190 nan 0.000 0.436 200 T N 3.572 118.072 114.554 -0.091 0.000 2.767 200 T HA 0.527 4.877 4.350 -0.001 0.000 0.284 200 T C -0.637 174.045 174.700 -0.030 0.000 0.973 200 T CA -0.302 61.767 62.100 -0.052 0.000 0.996 200 T CB 0.684 69.524 68.868 -0.048 0.000 0.927 200 T HN 0.814 nan 8.240 nan 0.000 0.456 201 H N 1.781 120.775 119.070 -0.126 0.000 3.162 201 H HA 0.347 4.902 4.556 -0.001 0.000 0.309 201 H C -0.435 174.851 175.328 -0.070 0.000 1.156 201 H CA -0.446 55.524 56.048 -0.131 0.000 1.586 201 H CB 0.461 30.117 29.762 -0.177 0.000 1.740 201 H HN 0.815 nan 8.280 nan 0.000 0.525 202 E N 3.833 123.783 120.200 -0.416 0.000 2.359 202 E HA -0.248 4.102 4.350 -0.001 0.000 0.157 202 E C 1.195 177.691 176.600 -0.173 0.000 1.718 202 E CA 1.753 57.946 56.400 -0.346 0.000 0.620 202 E CB -1.253 28.127 29.700 -0.533 0.000 1.057 202 E HN 1.209 nan 8.360 nan 0.000 0.322 203 G N 1.407 110.149 108.800 -0.096 0.000 2.454 203 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.225 203 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.225 203 G C 0.225 175.114 174.900 -0.019 0.000 1.138 203 G CA 0.312 45.385 45.100 -0.045 0.000 0.667 203 G HN 1.388 nan 8.290 nan 0.000 0.512 204 S N 0.664 116.364 115.700 0.001 0.000 2.525 204 S HA 0.685 5.155 4.470 -0.001 0.000 0.278 204 S C -0.397 174.209 174.600 0.010 0.000 1.234 204 S CA 0.378 58.590 58.200 0.020 0.000 1.058 204 S CB 2.087 65.321 63.200 0.057 0.000 0.983 204 S HN 0.780 nan 8.310 nan 0.000 0.495 205 T N 2.530 117.080 114.554 -0.006 0.000 2.890 205 T HA 0.506 4.856 4.350 -0.001 0.000 0.295 205 T C -0.726 173.957 174.700 -0.029 0.000 0.993 205 T CA -0.547 61.538 62.100 -0.024 0.000 0.979 205 T CB 1.174 70.027 68.868 -0.025 0.000 0.967 205 T HN 0.548 nan 8.240 nan 0.000 0.441 206 V N 3.158 123.045 119.914 -0.045 0.000 2.555 206 V HA 0.650 4.769 4.120 -0.001 0.000 0.302 206 V C -0.181 175.872 176.094 -0.069 0.000 1.038 206 V CA -0.795 61.476 62.300 -0.048 0.000 0.887 206 V CB 1.861 33.656 31.823 -0.046 0.000 0.991 206 V HN 0.931 nan 8.190 nan 0.000 0.434 207 E N 3.882 124.048 120.200 -0.056 0.000 2.246 207 E HA 0.565 4.915 4.350 -0.001 0.000 0.266 207 E C -1.326 175.247 176.600 -0.046 0.000 0.880 207 E CA -0.867 55.494 56.400 -0.065 0.000 0.762 207 E CB 1.540 31.211 29.700 -0.049 0.000 1.180 207 E HN 0.370 nan 8.360 nan 0.000 0.416 208 K N 2.231 122.599 120.400 -0.053 0.000 2.207 208 K HA 0.535 4.855 4.320 -0.001 0.000 0.255 208 K C -0.895 175.714 176.600 0.015 0.000 0.941 208 K CA -0.755 55.519 56.287 -0.022 0.000 0.825 208 K CB 2.102 34.586 32.500 -0.027 0.000 1.119 208 K HN 0.562 nan 8.250 nan 0.000 0.430 209 T N 0.529 115.111 114.554 0.047 0.000 2.924 209 T HA 0.677 5.027 4.350 -0.001 0.000 0.291 209 T C -1.278 173.504 174.700 0.136 0.000 1.045 209 T CA -0.584 61.573 62.100 0.095 0.000 1.015 209 T CB 1.658 70.561 68.868 0.060 0.000 1.103 209 T HN 0.186 nan 8.240 nan 0.000 0.496 210 V N 1.284 121.326 119.914 0.214 0.000 2.969 210 V HA 0.815 4.935 4.120 -0.001 0.000 0.304 210 V C -1.290 174.984 176.094 0.300 0.000 1.192 210 V CA -0.578 61.884 62.300 0.270 0.000 0.962 210 V CB 2.028 34.056 31.823 0.340 0.000 1.045 210 V HN 1.108 nan 8.190 nan 0.000 0.428 211 A N 5.971 128.924 122.820 0.221 0.000 2.374 211 A HA 0.974 5.293 4.320 -0.001 0.000 0.317 211 A C -2.916 174.681 177.584 0.022 0.000 1.094 211 A CA -1.910 50.166 52.037 0.065 0.000 0.765 211 A CB 1.848 20.858 19.000 0.017 0.000 1.268 211 A HN 0.619 nan 8.150 nan 0.000 0.438 212 P HA 0.129 nan 4.420 nan 0.000 0.267 212 P C 0.612 177.887 177.300 -0.041 0.000 1.328 212 P CA 0.541 63.328 63.100 -0.523 0.000 0.990 212 P CB 0.344 31.324 31.700 -1.200 0.000 1.168 213 T N -1.642 113.021 114.554 0.182 0.000 3.004 213 T HA 0.097 4.447 4.350 -0.001 0.000 0.266 213 T C 0.690 175.478 174.700 0.145 0.000 0.986 213 T CA -0.132 62.038 62.100 0.117 0.000 0.902 213 T CB -0.230 68.687 68.868 0.082 0.000 1.118 213 T HN 0.011 nan 8.240 nan 0.000 0.522 214 E N 2.012 122.351 120.200 0.231 0.000 2.175 214 E HA 0.117 4.467 4.350 -0.001 0.000 0.247 214 E C 0.868 177.558 176.600 0.151 0.000 1.259 214 E CA 0.129 56.647 56.400 0.198 0.000 0.969 214 E CB -1.114 28.733 29.700 0.246 0.000 1.051 214 E HN 0.695 nan 8.360 nan 0.000 0.448 215 C N 1.787 121.148 119.300 0.101 0.000 4.297 215 C HA -0.175 4.285 4.460 -0.001 0.000 0.290 215 C C 1.201 176.230 174.990 0.065 0.000 1.444 215 C CA 0.396 59.457 59.018 0.072 0.000 1.982 215 C CB -2.999 24.779 27.740 0.064 0.000 1.276 215 C HN 0.505 nan 8.230 nan 0.000 0.797 216 S N 0.000 115.741 115.700 0.069 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 216 S CA 0.000 58.227 58.200 0.045 0.000 1.107 216 S CB 0.000 63.222 63.200 0.036 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517