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 1qh7_1_B DATA FIRST_RESID 2 DATA SEQUENCE IVTDNSIGNH DGYDYEFWKD SGGSGTMILN HGGTFSAQWN NVNNILFRKG DATA SEQUENCE KKFNETQTHQ QVGNMSINYG ANFQPNGNAY LCVYGWTVDP LVEYYIVDSW DATA SEQUENCE GNWRPPGATP KGTITVDGGT YDIYETLRVN QPSIKGIATF KQYWSVRRSK DATA SEQUENCE RTSGTISVSN HFRAWENLGM NMGKMYEVAL TVEGYQSSGS ANVYSNTLRI DATA SEQUENCE NGNPLS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.079 176.117 -0.063 0.000 1.063 2 I CA 0.000 61.270 61.300 -0.049 0.000 1.566 2 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 3 V N 4.320 124.207 119.914 -0.045 0.000 2.409 3 V HA 0.469 4.590 4.120 0.000 0.000 0.291 3 V C 0.763 176.727 176.094 -0.217 0.000 1.020 3 V CA -0.048 62.196 62.300 -0.093 0.000 0.848 3 V CB 1.677 33.498 31.823 -0.004 0.000 0.990 3 V HN 0.910 nan 8.190 nan 0.000 0.430 4 T N -1.125 113.146 114.554 -0.472 0.000 3.058 4 T HA 0.309 4.659 4.350 0.000 0.000 0.278 4 T C -0.115 174.034 174.700 -0.918 0.000 0.974 4 T CA 0.134 61.907 62.100 -0.546 0.000 0.893 4 T CB 0.013 68.775 68.868 -0.176 0.000 1.138 4 T HN 0.722 nan 8.240 nan 0.000 0.529 5 D N -0.265 119.413 120.400 -1.203 0.000 2.665 5 D HA 0.263 4.903 4.640 0.000 0.000 0.287 5 D C -1.476 174.514 176.300 -0.518 0.000 1.266 5 D CA -0.811 52.750 54.000 -0.731 0.000 0.830 5 D CB -0.060 40.563 40.800 -0.294 0.000 1.356 5 D HN -0.165 nan 8.370 nan 0.000 0.437 6 N N -0.149 118.475 118.700 -0.126 0.000 2.411 6 N HA 0.410 5.150 4.740 0.000 0.000 0.265 6 N C -0.477 175.055 175.510 0.036 0.000 1.266 6 N CA 0.392 53.478 53.050 0.061 0.000 0.889 6 N CB 0.096 38.595 38.487 0.019 0.000 1.069 6 N HN 0.590 nan 8.380 nan 0.000 0.476 7 S N 0.369 116.139 115.700 0.117 0.000 2.597 7 S HA 0.675 5.145 4.470 0.000 0.000 0.274 7 S C -0.736 173.889 174.600 0.040 0.000 1.132 7 S CA -1.127 57.111 58.200 0.063 0.000 0.835 7 S CB 0.559 63.789 63.200 0.051 0.000 1.092 7 S HN 0.491 nan 8.310 nan 0.000 0.457 8 I N -1.338 119.172 120.570 -0.100 0.000 2.892 8 I HA 1.044 5.214 4.170 0.000 0.000 0.306 8 I C 0.096 175.872 176.117 -0.567 0.000 1.078 8 I CA -0.806 60.302 61.300 -0.320 0.000 1.032 8 I CB 1.753 39.638 38.000 -0.193 0.000 1.229 8 I HN 1.156 nan 8.210 nan 0.000 0.435 9 G N 2.157 110.336 108.800 -1.035 0.000 2.489 9 G HA2 0.260 4.220 3.960 0.000 0.000 0.305 9 G HA3 0.260 4.220 3.960 0.000 0.000 0.305 9 G C -2.313 172.303 174.900 -0.474 0.000 1.311 9 G CA -0.720 43.965 45.100 -0.692 0.000 0.813 9 G HN 0.807 nan 8.290 nan 0.000 0.480 10 N N -0.205 118.478 118.700 -0.027 0.000 2.258 10 N HA 0.414 5.154 4.740 0.000 0.000 0.299 10 N C -1.754 173.980 175.510 0.374 0.000 1.047 10 N CA -0.419 52.716 53.050 0.143 0.000 0.814 10 N CB 1.888 40.397 38.487 0.037 0.000 1.413 10 N HN 0.634 nan 8.380 nan 0.000 0.478 11 H N 3.007 122.269 119.070 0.320 0.000 2.924 11 H HA 0.157 4.714 4.556 0.000 0.000 0.333 11 H C -0.899 174.563 175.328 0.223 0.000 0.979 11 H CA -0.122 56.073 56.048 0.246 0.000 1.326 11 H CB 0.750 30.624 29.762 0.186 0.000 1.600 11 H HN 0.627 nan 8.280 nan 0.000 0.520 12 D N 3.965 124.211 120.400 -0.257 0.000 2.811 12 D HA -0.178 4.462 4.640 0.000 0.000 0.231 12 D C 1.253 177.627 176.300 0.123 0.000 1.157 12 D CA 2.072 56.000 54.000 -0.120 0.000 0.716 12 D CB -1.287 39.394 40.800 -0.197 0.000 1.077 12 D HN 1.102 nan 8.370 nan 0.000 0.428 13 G N -2.022 106.836 108.800 0.096 0.000 2.213 13 G HA2 -0.347 3.613 3.960 0.000 0.000 0.236 13 G HA3 -0.347 3.613 3.960 0.000 0.000 0.236 13 G C 0.045 174.903 174.900 -0.070 0.000 0.991 13 G CA 0.120 45.233 45.100 0.022 0.000 0.629 13 G HN 0.403 nan 8.290 nan 0.000 0.517 14 Y N 2.118 122.452 120.300 0.056 0.000 2.330 14 Y HA 0.481 5.031 4.550 0.000 0.000 0.336 14 Y C 0.257 176.214 175.900 0.096 0.000 1.036 14 Y CA -1.079 57.067 58.100 0.076 0.000 1.125 14 Y CB 1.079 39.615 38.460 0.127 0.000 1.194 14 Y HN 0.031 nan 8.280 nan 0.000 0.469 15 D N 3.917 124.369 120.400 0.087 0.000 2.358 15 D HA 0.019 4.659 4.640 0.000 0.000 0.258 15 D C -0.562 175.805 176.300 0.113 0.000 1.223 15 D CA 0.343 54.352 54.000 0.015 0.000 0.886 15 D CB 0.335 41.066 40.800 -0.115 0.000 1.120 15 D HN 0.494 nan 8.370 nan 0.000 0.482 16 Y N -0.133 120.204 120.300 0.061 0.000 2.496 16 Y HA 0.671 5.221 4.550 0.000 0.000 0.331 16 Y C -0.261 175.652 175.900 0.022 0.000 1.140 16 Y CA -1.244 56.871 58.100 0.025 0.000 1.166 16 Y CB 1.342 39.814 38.460 0.022 0.000 1.249 16 Y HN 0.244 nan 8.280 nan 0.000 0.479 17 E N 2.140 122.455 120.200 0.192 0.000 2.352 17 E HA 0.407 4.757 4.350 0.000 0.000 0.280 17 E C -2.471 174.276 176.600 0.245 0.000 0.930 17 E CA -0.828 55.664 56.400 0.154 0.000 0.765 17 E CB 1.888 31.633 29.700 0.074 0.000 1.219 17 E HN 0.637 nan 8.360 nan 0.000 0.434 18 F N 4.705 124.729 119.950 0.123 0.000 2.458 18 F HA 0.683 5.211 4.527 0.000 0.000 0.336 18 F C -1.724 174.110 175.800 0.057 0.000 1.114 18 F CA -0.604 57.427 58.000 0.051 0.000 0.987 18 F CB 1.008 40.062 39.000 0.091 0.000 1.130 18 F HN 0.531 nan 8.300 nan 0.000 0.458 19 W N 8.766 129.933 121.300 -0.221 0.000 3.097 19 W HA 0.535 5.195 4.660 0.000 0.000 0.335 19 W C -1.861 174.469 176.519 -0.314 0.000 1.114 19 W CA -0.833 56.441 57.345 -0.119 0.000 1.231 19 W CB 1.434 30.818 29.460 -0.126 0.000 1.388 19 W HN 0.629 nan 8.180 nan 0.000 0.485 20 K N 3.414 123.232 120.400 -0.971 0.000 2.533 20 K HA 0.604 4.924 4.320 0.000 0.000 0.272 20 K C -1.107 174.645 176.600 -1.414 0.000 0.985 20 K CA -0.869 54.812 56.287 -1.009 0.000 0.876 20 K CB 2.215 34.435 32.500 -0.468 0.000 1.452 20 K HN 0.354 nan 8.250 nan 0.000 0.439 21 D N 0.161 120.008 120.400 -0.922 0.000 2.478 21 D HA 0.157 4.797 4.640 0.000 0.000 0.263 21 D C -0.173 175.963 176.300 -0.273 0.000 1.153 21 D CA -0.552 53.134 54.000 -0.523 0.000 1.038 21 D CB 0.717 41.389 40.800 -0.214 0.000 1.120 21 D HN 0.614 nan 8.370 nan 0.000 0.564 22 S N -1.749 113.861 115.700 -0.150 0.000 2.572 22 S HA 0.507 4.977 4.470 0.000 0.000 0.279 22 S C 0.648 175.215 174.600 -0.055 0.000 1.341 22 S CA 0.007 58.154 58.200 -0.089 0.000 1.043 22 S CB -0.062 63.107 63.200 -0.052 0.000 0.887 22 S HN 1.455 nan 8.310 nan 0.000 0.516 23 G N 0.595 109.376 108.800 -0.031 0.000 3.014 23 G HA2 0.496 4.456 3.960 0.000 0.000 0.683 23 G HA3 0.496 4.456 3.960 0.000 0.000 0.683 23 G C 0.341 175.247 174.900 0.011 0.000 1.271 23 G CA -0.225 44.872 45.100 -0.005 0.000 0.843 23 G HN 2.457 nan 8.290 nan 0.000 0.612 24 G N 0.341 109.159 108.800 0.030 0.000 2.697 24 G HA2 0.421 4.381 3.960 0.000 0.000 0.240 24 G HA3 0.421 4.381 3.960 0.000 0.000 0.240 24 G C 0.471 175.413 174.900 0.071 0.000 1.346 24 G CA 0.957 46.091 45.100 0.057 0.000 0.887 24 G HN 2.941 nan 8.290 nan 0.000 0.569 25 S N -1.708 114.063 115.700 0.117 0.000 2.638 25 S HA 0.982 5.452 4.470 0.000 0.000 0.274 25 S C -0.145 174.614 174.600 0.264 0.000 1.157 25 S CA 0.470 58.767 58.200 0.162 0.000 0.826 25 S CB 1.797 65.073 63.200 0.128 0.000 1.139 25 S HN 2.695 nan 8.310 nan 0.000 0.474 26 G N 0.079 109.106 108.800 0.379 0.000 2.698 26 G HA2 0.710 4.670 3.960 0.000 0.000 0.293 26 G HA3 0.710 4.670 3.960 0.000 0.000 0.293 26 G C -1.070 174.213 174.900 0.638 0.000 1.437 26 G CA -0.192 45.236 45.100 0.548 0.000 0.852 26 G HN 1.465 nan 8.290 nan 0.000 0.499 27 T N -1.402 113.493 114.554 0.568 0.000 2.916 27 T HA 0.708 5.059 4.350 0.000 0.000 0.298 27 T C -0.539 174.370 174.700 0.349 0.000 1.031 27 T CA -0.671 61.687 62.100 0.429 0.000 0.993 27 T CB 1.874 70.862 68.868 0.201 0.000 1.045 27 T HN 0.773 nan 8.240 nan 0.000 0.454 28 M N 4.430 124.251 119.600 0.369 0.000 2.321 28 M HA 0.568 5.048 4.480 0.000 0.000 0.315 28 M C -1.837 174.518 176.300 0.091 0.000 1.052 28 M CA -1.152 54.273 55.300 0.208 0.000 0.936 28 M CB 1.174 34.051 32.600 0.461 0.000 1.639 28 M HN 0.572 nan 8.290 nan 0.000 0.433 29 I N 6.352 126.953 120.570 0.052 0.000 2.339 29 I HA 0.334 4.504 4.170 0.000 0.000 0.290 29 I C -0.494 175.608 176.117 -0.024 0.000 0.994 29 I CA -0.702 60.597 61.300 -0.002 0.000 1.191 29 I CB 1.091 39.098 38.000 0.012 0.000 1.343 29 I HN 0.751 nan 8.210 nan 0.000 0.458 30 L N 7.115 128.234 121.223 -0.173 0.000 2.278 30 L HA 0.342 4.682 4.340 0.000 0.000 0.287 30 L C 0.302 177.083 176.870 -0.148 0.000 1.072 30 L CA -0.080 54.587 54.840 -0.288 0.000 0.819 30 L CB 0.098 41.674 42.059 -0.805 0.000 1.176 30 L HN 0.632 nan 8.230 nan 0.000 0.435 31 N N -0.233 118.484 118.700 0.029 0.000 2.741 31 N HA 0.336 5.076 4.740 0.000 0.000 0.310 31 N C -0.695 174.909 175.510 0.157 0.000 1.295 31 N CA -0.966 52.142 53.050 0.096 0.000 0.893 31 N CB 0.718 39.221 38.487 0.027 0.000 1.247 31 N HN 0.600 nan 8.380 nan 0.000 0.596 32 H N -0.805 118.356 119.070 0.151 0.000 2.972 32 H HA 0.321 4.877 4.556 0.000 0.000 0.343 32 H C 1.191 176.543 175.328 0.041 0.000 1.054 32 H CA 0.194 56.300 56.048 0.096 0.000 1.412 32 H CB -0.140 29.655 29.762 0.056 0.000 1.385 32 H HN 0.744 nan 8.280 nan 0.000 0.600 33 G N 2.212 111.045 108.800 0.055 0.000 2.629 33 G HA2 -0.366 3.594 3.960 0.000 0.000 0.313 33 G HA3 -0.366 3.594 3.960 0.000 0.000 0.313 33 G C 1.196 175.879 174.900 -0.362 0.000 1.217 33 G CA 0.505 45.595 45.100 -0.017 0.000 0.994 33 G HN 1.423 nan 8.290 nan 0.000 0.549 34 G N 0.609 108.932 108.800 -0.795 0.000 3.088 34 G HA2 0.469 4.430 3.960 0.000 0.000 0.212 34 G HA3 0.469 4.430 3.960 0.000 0.000 0.212 34 G C 0.879 175.579 174.900 -0.333 0.000 1.173 34 G CA 1.785 46.208 45.100 -1.129 0.000 0.779 34 G HN 1.668 nan 8.290 nan 0.000 0.540 35 T N -0.867 113.520 114.554 -0.278 0.000 2.918 35 T HA 0.708 5.058 4.350 0.000 0.000 0.283 35 T C -0.465 174.256 174.700 0.035 0.000 1.001 35 T CA -0.796 61.180 62.100 -0.207 0.000 1.041 35 T CB 1.637 70.264 68.868 -0.401 0.000 1.028 35 T HN 0.645 nan 8.240 nan 0.000 0.511 36 F N -1.383 118.504 119.950 -0.105 0.000 2.744 36 F HA 0.686 5.213 4.527 0.000 0.000 0.311 36 F C -0.905 174.863 175.800 -0.052 0.000 1.144 36 F CA -1.044 56.911 58.000 -0.075 0.000 0.938 36 F CB 0.780 39.746 39.000 -0.055 0.000 1.292 36 F HN 0.871 nan 8.300 nan 0.000 0.444 37 S N 1.386 117.155 115.700 0.114 0.000 2.638 37 S HA 1.019 5.489 4.470 0.000 0.000 0.302 37 S C -0.990 173.641 174.600 0.053 0.000 1.096 37 S CA -0.285 57.923 58.200 0.014 0.000 0.953 37 S CB 1.792 64.992 63.200 0.000 0.000 1.107 37 S HN 1.968 nan 8.310 nan 0.000 0.503 38 A N 0.560 123.345 122.820 -0.060 0.000 2.572 38 A HA 0.814 5.134 4.320 0.000 0.000 0.295 38 A C -1.344 176.187 177.584 -0.089 0.000 1.072 38 A CA -0.648 51.196 52.037 -0.321 0.000 0.691 38 A CB 1.979 20.344 19.000 -1.058 0.000 1.291 38 A HN 0.906 nan 8.150 nan 0.000 0.404 39 Q N 0.283 120.071 119.800 -0.020 0.000 2.331 39 Q HA 0.704 5.044 4.340 0.000 0.000 0.272 39 Q C -1.772 174.460 176.000 0.387 0.000 1.062 39 Q CA -0.302 55.564 55.803 0.105 0.000 0.806 39 Q CB 1.436 30.189 28.738 0.026 0.000 1.312 39 Q HN 1.132 nan 8.270 nan 0.000 0.431 40 W N 1.860 123.235 121.300 0.125 0.000 3.022 40 W HA 0.795 5.455 4.660 0.000 0.000 0.335 40 W C -1.579 174.996 176.519 0.094 0.000 1.133 40 W CA -0.696 56.757 57.345 0.180 0.000 1.219 40 W CB 1.260 30.873 29.460 0.254 0.000 1.409 40 W HN 0.605 nan 8.180 nan 0.000 0.507 41 N N 2.385 121.205 118.700 0.200 0.000 2.480 41 N HA 0.222 4.963 4.740 0.000 0.000 0.289 41 N C -0.941 174.638 175.510 0.114 0.000 1.073 41 N CA -0.899 52.191 53.050 0.068 0.000 0.885 41 N CB 1.295 39.804 38.487 0.037 0.000 1.421 41 N HN 0.708 nan 8.380 nan 0.000 0.503 42 N N 0.495 119.254 118.700 0.098 0.000 2.705 42 N HA -0.179 4.561 4.740 0.000 0.000 0.255 42 N C -0.660 174.916 175.510 0.111 0.000 1.008 42 N CA 0.624 53.730 53.050 0.093 0.000 0.742 42 N CB -0.516 38.002 38.487 0.051 0.000 0.906 42 N HN 0.365 nan 8.380 nan 0.000 0.541 43 V N -2.284 117.731 119.914 0.169 0.000 3.036 43 V HA 0.461 4.582 4.120 0.000 0.000 0.308 43 V C 1.350 177.491 176.094 0.079 0.000 1.070 43 V CA -0.386 61.978 62.300 0.106 0.000 1.056 43 V CB 1.722 33.593 31.823 0.080 0.000 1.084 43 V HN 0.231 nan 8.190 nan 0.000 0.471 44 N N 1.666 120.389 118.700 0.037 0.000 2.176 44 N HA 0.031 4.771 4.740 0.000 0.000 0.187 44 N C 0.352 175.898 175.510 0.060 0.000 1.043 44 N CA 1.246 54.335 53.050 0.065 0.000 0.851 44 N CB -0.074 38.444 38.487 0.052 0.000 1.018 44 N HN 0.899 nan 8.380 nan 0.000 0.436 45 N N -0.177 118.499 118.700 -0.040 0.000 2.369 45 N HA 0.396 5.136 4.740 0.000 0.000 0.287 45 N C -1.956 173.404 175.510 -0.251 0.000 1.067 45 N CA -0.287 52.651 53.050 -0.187 0.000 0.888 45 N CB 2.085 40.540 38.487 -0.053 0.000 1.616 45 N HN -0.007 nan 8.380 nan 0.000 0.482 46 I N 2.905 123.221 120.570 -0.424 0.000 2.722 46 I HA 0.496 4.667 4.170 0.000 0.000 0.295 46 I C -1.924 173.780 176.117 -0.689 0.000 1.161 46 I CA -0.659 60.291 61.300 -0.583 0.000 1.032 46 I CB 1.830 39.382 38.000 -0.747 0.000 1.244 46 I HN 0.427 nan 8.210 nan 0.000 0.421 47 L N 7.006 127.798 121.223 -0.717 0.000 2.408 47 L HA 0.571 4.911 4.340 0.000 0.000 0.268 47 L C -1.432 174.969 176.870 -0.782 0.000 0.986 47 L CA -0.096 54.370 54.840 -0.623 0.000 0.820 47 L CB 1.881 43.693 42.059 -0.410 0.000 1.303 47 L HN 0.319 nan 8.230 nan 0.000 0.411 48 F N 2.514 122.283 119.950 -0.302 0.000 2.507 48 F HA 0.827 5.354 4.527 0.000 0.000 0.325 48 F C 0.088 175.679 175.800 -0.349 0.000 1.116 48 F CA -0.686 57.135 58.000 -0.298 0.000 0.930 48 F CB 1.723 40.617 39.000 -0.176 0.000 1.146 48 F HN 0.419 nan 8.300 nan 0.000 0.447 49 R N 1.289 121.611 120.500 -0.297 0.000 2.692 49 R HA 0.702 5.042 4.340 0.000 0.000 0.269 49 R C -2.029 174.121 176.300 -0.249 0.000 1.030 49 R CA -1.215 54.732 56.100 -0.255 0.000 0.882 49 R CB 2.390 32.680 30.300 -0.018 0.000 1.250 49 R HN 0.616 nan 8.270 nan 0.000 0.465 50 K N 0.331 120.730 120.400 -0.002 0.000 2.507 50 K HA 0.603 4.923 4.320 0.000 0.000 0.251 50 K C -1.020 175.779 176.600 0.331 0.000 0.943 50 K CA -0.430 55.971 56.287 0.190 0.000 0.794 50 K CB 2.380 35.023 32.500 0.239 0.000 1.188 50 K HN 0.912 nan 8.250 nan 0.000 0.428 51 G N 1.811 110.818 108.800 0.345 0.000 2.619 51 G HA2 0.246 4.206 3.960 0.000 0.000 0.146 51 G HA3 0.246 4.206 3.960 0.000 0.000 0.146 51 G C -1.798 173.113 174.900 0.018 0.000 1.192 51 G CA -0.377 44.889 45.100 0.276 0.000 1.063 51 G HN 0.310 nan 8.290 nan 0.000 0.538 52 K N 0.896 121.229 120.400 -0.112 0.000 2.443 52 K HA 0.617 4.937 4.320 0.000 0.000 0.252 52 K C -0.886 175.405 176.600 -0.514 0.000 0.933 52 K CA -0.577 55.474 56.287 -0.394 0.000 0.792 52 K CB 1.638 33.797 32.500 -0.570 0.000 1.185 52 K HN 0.335 nan 8.250 nan 0.000 0.425 53 K N 3.631 123.721 120.400 -0.516 0.000 2.138 53 K HA 0.423 4.743 4.320 0.000 0.000 0.263 53 K C -0.784 175.449 176.600 -0.611 0.000 0.965 53 K CA -0.616 55.368 56.287 -0.503 0.000 0.868 53 K CB 0.840 33.084 32.500 -0.425 0.000 1.083 53 K HN 0.388 nan 8.250 nan 0.000 0.443 54 F N 0.866 120.682 119.950 -0.223 0.000 2.541 54 F HA 0.186 4.713 4.527 0.000 0.000 0.331 54 F C 1.345 177.054 175.800 -0.151 0.000 1.057 54 F CA -1.008 56.912 58.000 -0.133 0.000 0.975 54 F CB 0.768 39.737 39.000 -0.051 0.000 1.246 54 F HN 0.511 nan 8.300 nan 0.000 0.484 55 N N 0.128 118.910 118.700 0.135 0.000 2.295 55 N HA 0.003 4.743 4.740 0.000 0.000 0.221 55 N C -0.465 175.082 175.510 0.060 0.000 1.129 55 N CA 0.018 53.096 53.050 0.047 0.000 0.836 55 N CB -0.632 37.872 38.487 0.028 0.000 1.040 55 N HN 0.778 nan 8.380 nan 0.000 0.494 56 E N -1.739 118.516 120.200 0.092 0.000 2.586 56 E HA -0.221 4.129 4.350 0.000 0.000 0.259 56 E C -0.265 176.358 176.600 0.038 0.000 1.107 56 E CA 1.124 57.572 56.400 0.081 0.000 0.754 56 E CB -2.150 27.606 29.700 0.095 0.000 1.335 56 E HN 0.766 nan 8.360 nan 0.000 0.411 57 T N -3.965 110.605 114.554 0.025 0.000 3.003 57 T HA 0.142 4.492 4.350 0.000 0.000 0.261 57 T C 0.513 175.203 174.700 -0.017 0.000 1.003 57 T CA -0.154 61.950 62.100 0.006 0.000 0.917 57 T CB 0.490 69.364 68.868 0.010 0.000 1.084 57 T HN 0.118 nan 8.240 nan 0.000 0.522 58 Q N 2.280 122.057 119.800 -0.040 0.000 2.365 58 Q HA 0.512 4.852 4.340 0.000 0.000 0.269 58 Q C -0.401 175.532 176.000 -0.112 0.000 1.061 58 Q CA -0.868 54.889 55.803 -0.076 0.000 0.816 58 Q CB 2.228 30.912 28.738 -0.091 0.000 1.325 58 Q HN 0.465 nan 8.270 nan 0.000 0.446 59 T N -2.315 112.171 114.554 -0.113 0.000 2.766 59 T HA -0.017 4.333 4.350 0.000 0.000 0.295 59 T C 1.054 175.654 174.700 -0.166 0.000 1.024 59 T CA 0.205 62.221 62.100 -0.140 0.000 1.018 59 T CB 0.386 69.148 68.868 -0.175 0.000 1.002 59 T HN 0.869 nan 8.240 nan 0.000 0.532 60 H N 0.079 119.058 119.070 -0.151 0.000 2.421 60 H HA -0.057 4.499 4.556 0.000 0.000 0.298 60 H C 1.954 177.257 175.328 -0.041 0.000 1.087 60 H CA 1.651 57.635 56.048 -0.107 0.000 1.330 60 H CB -0.531 29.194 29.762 -0.062 0.000 1.388 60 H HN 0.588 nan 8.280 nan 0.000 0.526 61 Q N 0.651 120.112 119.800 -0.565 0.000 2.084 61 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 61 Q C 2.419 178.335 176.000 -0.140 0.000 0.978 61 Q CA 1.922 57.532 55.803 -0.323 0.000 0.844 61 Q CB -0.084 28.450 28.738 -0.339 0.000 0.898 61 Q HN 0.692 nan 8.270 nan 0.000 0.426 62 Q N -0.508 119.210 119.800 -0.137 0.000 2.119 62 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 62 Q C 2.142 178.109 176.000 -0.054 0.000 0.972 62 Q CA 1.297 57.052 55.803 -0.081 0.000 0.847 62 Q CB 0.007 28.697 28.738 -0.080 0.000 0.903 62 Q HN 0.224 nan 8.270 nan 0.000 0.433 63 V N -0.034 119.833 119.914 -0.078 0.000 2.287 63 V HA -0.167 3.954 4.120 0.000 0.000 0.248 63 V C 1.205 177.309 176.094 0.016 0.000 1.053 63 V CA 1.751 64.022 62.300 -0.048 0.000 1.027 63 V CB -0.931 30.790 31.823 -0.169 0.000 0.646 63 V HN 0.664 nan 8.190 nan 0.000 0.447 64 G N -0.677 108.137 108.800 0.023 0.000 2.362 64 G HA2 -0.153 3.807 3.960 0.000 0.000 0.517 64 G HA3 -0.153 3.807 3.960 0.000 0.000 0.517 64 G C -0.611 174.331 174.900 0.070 0.000 1.256 64 G CA -0.167 44.957 45.100 0.040 0.000 1.027 64 G HN 0.529 nan 8.290 nan 0.000 0.491 65 N N -0.007 118.722 118.700 0.049 0.000 2.468 65 N HA 0.522 5.263 4.740 0.000 0.000 0.265 65 N C 0.270 175.800 175.510 0.034 0.000 1.199 65 N CA 0.478 53.548 53.050 0.034 0.000 0.928 65 N CB 0.138 38.634 38.487 0.015 0.000 1.059 65 N HN 0.542 nan 8.380 nan 0.000 0.467 66 M N 2.006 121.606 119.600 0.000 0.000 2.383 66 M HA 0.336 4.816 4.480 0.000 0.000 0.325 66 M C -0.773 175.500 176.300 -0.046 0.000 1.092 66 M CA -0.607 54.696 55.300 0.005 0.000 0.961 66 M CB 1.910 34.523 32.600 0.022 0.000 1.672 66 M HN 0.468 nan 8.290 nan 0.000 0.438 67 S N 3.500 119.203 115.700 0.005 0.000 2.546 67 S HA 0.742 5.212 4.470 0.000 0.000 0.272 67 S C -1.510 173.127 174.600 0.061 0.000 1.140 67 S CA -0.652 57.553 58.200 0.010 0.000 0.920 67 S CB 1.154 64.362 63.200 0.014 0.000 1.083 67 S HN 0.662 nan 8.310 nan 0.000 0.476 68 I N 4.006 124.623 120.570 0.078 0.000 2.436 68 I HA 0.399 4.570 4.170 0.000 0.000 0.289 68 I C -0.230 175.994 176.117 0.177 0.000 1.010 68 I CA -0.611 60.768 61.300 0.132 0.000 1.098 68 I CB 2.021 40.095 38.000 0.124 0.000 1.266 68 I HN 0.619 nan 8.210 nan 0.000 0.434 69 N N 5.985 124.784 118.700 0.166 0.000 2.438 69 N HA 0.534 5.274 4.740 0.000 0.000 0.282 69 N C -1.461 174.161 175.510 0.187 0.000 1.037 69 N CA -0.518 52.621 53.050 0.148 0.000 0.942 69 N CB 1.435 39.975 38.487 0.089 0.000 1.136 69 N HN 0.457 nan 8.380 nan 0.000 0.481 70 Y N -0.720 119.571 120.300 -0.015 0.000 2.655 70 Y HA 0.814 5.364 4.550 0.000 0.000 0.336 70 Y C -0.852 174.960 175.900 -0.147 0.000 1.154 70 Y CA -1.229 56.816 58.100 -0.090 0.000 1.055 70 Y CB 1.169 39.578 38.460 -0.085 0.000 1.295 70 Y HN 0.434 nan 8.280 nan 0.000 0.465 71 G N 0.313 108.842 108.800 -0.452 0.000 2.753 71 G HA2 0.796 4.756 3.960 0.000 0.000 0.297 71 G HA3 0.796 4.756 3.960 0.000 0.000 0.297 71 G C -2.154 172.121 174.900 -1.041 0.000 1.430 71 G CA -0.438 44.201 45.100 -0.768 0.000 1.040 71 G HN 1.385 nan 8.290 nan 0.000 0.530 72 A N 1.593 124.084 122.820 -0.548 0.000 2.574 72 A HA 0.744 5.064 4.320 0.000 0.000 0.297 72 A C -0.804 176.875 177.584 0.158 0.000 1.062 72 A CA -0.844 51.040 52.037 -0.255 0.000 0.686 72 A CB 1.783 20.751 19.000 -0.054 0.000 1.285 72 A HN 0.734 nan 8.150 nan 0.000 0.403 73 N N 1.580 120.440 118.700 0.267 0.000 2.414 73 N HA 0.393 5.133 4.740 0.000 0.000 0.256 73 N C -1.798 173.877 175.510 0.274 0.000 1.029 73 N CA 0.078 53.282 53.050 0.255 0.000 0.948 73 N CB 0.505 39.108 38.487 0.193 0.000 1.102 73 N HN 0.501 nan 8.380 nan 0.000 0.496 74 F N 3.873 123.878 119.950 0.092 0.000 2.460 74 F HA 0.359 4.886 4.527 0.000 0.000 0.341 74 F C -0.867 174.990 175.800 0.096 0.000 1.130 74 F CA -0.644 57.426 58.000 0.118 0.000 0.962 74 F CB 1.273 40.354 39.000 0.135 0.000 1.171 74 F HN 0.337 nan 8.300 nan 0.000 0.436 75 Q N 8.018 127.671 119.800 -0.246 0.000 3.122 75 Q HA 0.294 4.634 4.340 0.000 0.000 0.282 75 Q C -2.722 173.050 176.000 -0.379 0.000 0.947 75 Q CA -1.843 53.788 55.803 -0.286 0.000 0.812 75 Q CB 1.137 29.784 28.738 -0.151 0.000 1.333 75 Q HN 0.427 nan 8.270 nan 0.000 0.430 76 P HA 0.171 nan 4.420 nan 0.000 0.275 76 P C -0.610 176.590 177.300 -0.166 0.000 1.228 76 P CA -0.344 62.606 63.100 -0.249 0.000 0.786 76 P CB 0.876 32.471 31.700 -0.176 0.000 0.927 77 N N 1.174 119.797 118.700 -0.129 0.000 2.976 77 N HA 0.525 5.265 4.740 0.000 0.000 0.255 77 N C 0.289 175.809 175.510 0.017 0.000 1.312 77 N CA -0.227 52.776 53.050 -0.077 0.000 0.897 77 N CB 0.826 39.236 38.487 -0.129 0.000 1.184 77 N HN 0.736 nan 8.380 nan 0.000 0.497 78 G N 1.118 109.963 108.800 0.075 0.000 2.297 78 G HA2 -0.223 3.737 3.960 0.000 0.000 0.209 78 G HA3 -0.223 3.737 3.960 0.000 0.000 0.209 78 G C -1.268 173.761 174.900 0.214 0.000 1.267 78 G CA -0.994 44.185 45.100 0.131 0.000 1.127 78 G HN 0.416 nan 8.290 nan 0.000 0.498 79 N N 1.530 120.366 118.700 0.226 0.000 2.470 79 N HA 0.671 5.411 4.740 0.000 0.000 0.268 79 N C 0.067 175.739 175.510 0.269 0.000 1.136 79 N CA 1.084 54.301 53.050 0.277 0.000 0.961 79 N CB 0.865 39.465 38.487 0.188 0.000 1.067 79 N HN 1.688 nan 8.380 nan 0.000 0.468 80 A N 2.799 125.804 122.820 0.308 0.000 2.597 80 A HA 0.563 4.883 4.320 0.000 0.000 0.292 80 A C -2.051 175.834 177.584 0.501 0.000 1.057 80 A CA -0.645 51.538 52.037 0.244 0.000 0.674 80 A CB 0.749 20.045 19.000 0.494 0.000 1.278 80 A HN 0.473 nan 8.150 nan 0.000 0.416 81 Y N -0.329 120.279 120.300 0.513 0.000 2.446 81 Y HA 0.707 5.257 4.550 0.000 0.000 0.345 81 Y C -0.402 175.573 175.900 0.125 0.000 0.984 81 Y CA -1.515 56.838 58.100 0.421 0.000 1.058 81 Y CB 1.917 40.605 38.460 0.380 0.000 1.220 81 Y HN 0.618 nan 8.280 nan 0.000 0.455 82 L N 5.014 126.218 121.223 -0.031 0.000 2.294 82 L HA 0.826 5.166 4.340 0.000 0.000 0.283 82 L C -0.571 176.262 176.870 -0.063 0.000 1.015 82 L CA -0.553 54.072 54.840 -0.359 0.000 0.831 82 L CB 0.131 41.599 42.059 -0.986 0.000 1.217 82 L HN 0.897 nan 8.230 nan 0.000 0.420 83 C N 2.078 121.372 119.300 -0.009 0.000 3.320 83 C HA 0.782 5.243 4.460 0.000 0.000 0.335 83 C C -0.584 174.416 174.990 0.017 0.000 1.430 83 C CA -1.050 58.010 59.018 0.070 0.000 1.271 83 C CB 1.104 29.023 27.740 0.299 0.000 1.609 83 C HN 0.508 nan 8.230 nan 0.000 0.457 84 V N 1.756 121.699 119.914 0.049 0.000 2.481 84 V HA 0.574 4.694 4.120 0.000 0.000 0.286 84 V C -0.620 175.576 176.094 0.170 0.000 1.042 84 V CA 0.051 62.406 62.300 0.092 0.000 0.928 84 V CB 1.136 32.994 31.823 0.058 0.000 0.986 84 V HN 0.913 nan 8.190 nan 0.000 0.462 85 Y N 3.004 123.250 120.300 -0.090 0.000 2.553 85 Y HA 0.857 5.407 4.550 0.000 0.000 0.347 85 Y C 0.107 175.656 175.900 -0.585 0.000 1.019 85 Y CA 0.197 58.036 58.100 -0.435 0.000 1.032 85 Y CB 2.342 40.562 38.460 -0.399 0.000 1.284 85 Y HN 0.832 nan 8.280 nan 0.000 0.466 86 G N 1.401 109.055 108.800 -1.911 0.000 2.341 86 G HA2 0.362 4.322 3.960 0.000 0.000 0.299 86 G HA3 0.362 4.322 3.960 0.000 0.000 0.299 86 G C -2.560 171.385 174.900 -1.591 0.000 1.274 86 G CA -0.903 43.395 45.100 -1.338 0.000 0.853 86 G HN 0.600 nan 8.290 nan 0.000 0.493 87 W N -0.471 120.494 121.300 -0.559 0.000 3.031 87 W HA 0.713 5.374 4.660 0.000 0.000 0.337 87 W C 0.204 176.723 176.519 0.000 0.000 1.187 87 W CA -0.127 57.014 57.345 -0.341 0.000 1.166 87 W CB 2.063 31.243 29.460 -0.467 0.000 1.437 87 W HN 0.795 nan 8.180 nan 0.000 0.551 88 T N -1.217 113.441 114.554 0.174 0.000 2.916 88 T HA 0.824 5.174 4.350 0.000 0.000 0.292 88 T C -0.966 173.773 174.700 0.065 0.000 1.064 88 T CA -0.886 61.277 62.100 0.105 0.000 1.011 88 T CB 1.374 70.243 68.868 0.001 0.000 1.152 88 T HN 0.874 nan 8.240 nan 0.000 0.510 89 V N -1.463 118.477 119.914 0.043 0.000 2.735 89 V HA 0.665 4.785 4.120 0.000 0.000 0.310 89 V C -1.047 175.052 176.094 0.008 0.000 1.061 89 V CA -0.959 61.346 62.300 0.008 0.000 0.913 89 V CB 1.185 33.008 31.823 -0.001 0.000 1.005 89 V HN 1.011 nan 8.190 nan 0.000 0.428 90 D N 1.898 122.300 120.400 0.004 0.000 2.828 90 D HA -0.097 4.544 4.640 0.000 0.000 0.241 90 D C -2.206 174.101 176.300 0.012 0.000 1.142 90 D CA 1.092 55.097 54.000 0.008 0.000 0.755 90 D CB -0.783 40.020 40.800 0.006 0.000 1.014 90 D HN 0.826 nan 8.370 nan 0.000 0.420 91 P HA 0.300 nan 4.420 nan 0.000 0.284 91 P C -0.050 177.251 177.300 0.001 0.000 1.258 91 P CA -0.968 62.141 63.100 0.015 0.000 0.824 91 P CB 1.109 32.825 31.700 0.027 0.000 1.038 92 L N 2.997 124.233 121.223 0.022 0.000 2.369 92 L HA 0.243 4.583 4.340 0.000 0.000 0.279 92 L C -0.753 176.142 176.870 0.042 0.000 1.108 92 L CA 0.223 55.092 54.840 0.048 0.000 0.852 92 L CB -0.118 41.985 42.059 0.073 0.000 1.169 92 L HN 0.077 nan 8.230 nan 0.000 0.452 93 V N 5.132 125.014 119.914 -0.054 0.000 2.733 93 V HA 0.377 4.497 4.120 0.000 0.000 0.306 93 V C -0.447 175.292 176.094 -0.590 0.000 1.084 93 V CA -0.836 61.264 62.300 -0.332 0.000 0.905 93 V CB 1.884 33.356 31.823 -0.585 0.000 1.010 93 V HN 0.725 nan 8.190 nan 0.000 0.424 94 E N 3.939 123.570 120.200 -0.949 0.000 2.156 94 E HA 0.578 4.928 4.350 0.000 0.000 0.279 94 E C -1.690 174.262 176.600 -1.079 0.000 0.965 94 E CA -0.507 54.873 56.400 -1.699 0.000 0.789 94 E CB 1.374 29.974 29.700 -1.833 0.000 1.098 94 E HN 0.693 nan 8.360 nan 0.000 0.397 95 Y N 2.260 121.868 120.300 -1.153 0.000 2.570 95 Y HA 0.630 5.180 4.550 0.000 0.000 0.345 95 Y C -1.897 173.563 175.900 -0.733 0.000 1.014 95 Y CA -1.240 56.419 58.100 -0.734 0.000 1.063 95 Y CB 0.987 39.266 38.460 -0.302 0.000 1.272 95 Y HN 0.333 nan 8.280 nan 0.000 0.477 96 Y N 2.249 122.461 120.300 -0.147 0.000 2.470 96 Y HA 0.642 5.193 4.550 0.000 0.000 0.341 96 Y C -1.027 175.039 175.900 0.277 0.000 1.021 96 Y CA -1.266 56.820 58.100 -0.022 0.000 1.025 96 Y CB 2.339 40.569 38.460 -0.383 0.000 1.266 96 Y HN 0.604 nan 8.280 nan 0.000 0.448 97 I N 4.110 124.911 120.570 0.384 0.000 2.437 97 I HA 0.354 4.524 4.170 0.000 0.000 0.279 97 I C -1.100 175.170 176.117 0.255 0.000 1.028 97 I CA -0.713 60.700 61.300 0.189 0.000 1.142 97 I CB 1.069 38.928 38.000 -0.235 0.000 1.266 97 I HN 0.247 nan 8.210 nan 0.000 0.461 98 V N 5.440 125.580 119.914 0.377 0.000 2.383 98 V HA 0.210 4.330 4.120 0.000 0.000 0.275 98 V C 0.192 176.534 176.094 0.413 0.000 1.036 98 V CA -0.100 62.413 62.300 0.356 0.000 0.889 98 V CB 1.456 33.452 31.823 0.288 0.000 0.985 98 V HN 0.619 nan 8.190 nan 0.000 0.459 99 D N 1.669 122.259 120.400 0.316 0.000 2.380 99 D HA 0.176 4.816 4.640 0.000 0.000 0.212 99 D C 0.789 177.223 176.300 0.224 0.000 1.021 99 D CA 0.784 54.960 54.000 0.292 0.000 0.884 99 D CB 0.933 41.894 40.800 0.268 0.000 1.001 99 D HN 0.540 nan 8.370 nan 0.000 0.506 100 S N -1.350 114.473 115.700 0.206 0.000 2.607 100 S HA 0.682 5.152 4.470 0.000 0.000 0.273 100 S C -1.961 172.905 174.600 0.445 0.000 1.148 100 S CA -0.916 57.326 58.200 0.070 0.000 0.833 100 S CB 0.748 63.942 63.200 -0.009 0.000 1.130 100 S HN 0.188 nan 8.310 nan 0.000 0.470 101 W N 0.193 121.781 121.300 0.480 0.000 2.961 101 W HA 0.805 5.465 4.660 0.000 0.000 0.368 101 W C 0.158 176.995 176.519 0.530 0.000 1.213 101 W CA -0.431 57.270 57.345 0.593 0.000 1.173 101 W CB -0.004 29.712 29.460 0.428 0.000 1.487 101 W HN 0.805 nan 8.180 nan 0.000 0.585 102 G N 0.323 109.522 108.800 0.665 0.000 3.199 102 G HA2 0.051 4.011 3.960 0.000 0.000 0.184 102 G HA3 0.051 4.011 3.960 0.000 0.000 0.184 102 G C 0.688 175.835 174.900 0.412 0.000 1.974 102 G CA 0.302 45.618 45.100 0.360 0.000 0.885 102 G HN 0.735 nan 8.290 nan 0.000 0.575 103 N N -1.044 117.887 118.700 0.384 0.000 2.463 103 N HA -0.007 4.733 4.740 0.000 0.000 0.181 103 N C -0.172 175.636 175.510 0.496 0.000 1.078 103 N CA 0.239 53.503 53.050 0.358 0.000 0.902 103 N CB 0.427 39.060 38.487 0.243 0.000 0.970 103 N HN 0.375 nan 8.380 nan 0.000 0.451 104 W N 2.120 123.625 121.300 0.342 0.000 2.619 104 W HA 0.421 5.081 4.660 0.000 0.000 0.327 104 W C -0.563 175.922 176.519 -0.056 0.000 1.027 104 W CA -1.128 56.311 57.345 0.157 0.000 1.233 104 W CB 1.049 30.564 29.460 0.091 0.000 1.370 104 W HN -0.217 nan 8.180 nan 0.000 0.453 105 R N 7.860 127.840 120.500 -0.866 0.000 2.267 105 R HA 0.309 4.649 4.340 0.000 0.000 0.319 105 R C -2.033 173.281 176.300 -1.644 0.000 1.067 105 R CA -1.195 53.916 56.100 -1.648 0.000 0.936 105 R CB 0.731 30.169 30.300 -1.436 0.000 1.006 105 R HN 0.214 nan 8.270 nan 0.000 0.452 106 P HA 0.165 nan 4.420 nan 0.000 0.274 106 P C -2.524 173.835 177.300 -1.569 0.000 1.256 106 P CA -1.330 60.852 63.100 -1.531 0.000 0.795 106 P CB 1.145 32.128 31.700 -1.195 0.000 1.038 107 P HA 0.163 nan 4.420 nan 0.000 0.290 107 P C 0.620 177.431 177.300 -0.815 0.000 1.447 107 P CA 0.180 62.367 63.100 -1.522 0.000 1.127 107 P CB 0.196 30.453 31.700 -2.405 0.000 1.555 108 G N -0.254 108.051 108.800 -0.825 0.000 2.132 108 G HA2 -0.055 3.905 3.960 0.000 0.000 0.234 108 G HA3 -0.055 3.905 3.960 0.000 0.000 0.234 108 G C 0.244 174.997 174.900 -0.245 0.000 0.989 108 G CA -0.055 44.862 45.100 -0.305 0.000 0.676 108 G HN 0.740 nan 8.290 nan 0.000 0.522 109 A N -0.782 121.830 122.820 -0.347 0.000 2.347 109 A HA 0.980 5.300 4.320 0.000 0.000 0.301 109 A C 0.518 178.124 177.584 0.036 0.000 1.163 109 A CA 0.575 52.534 52.037 -0.130 0.000 0.860 109 A CB 1.015 19.945 19.000 -0.116 0.000 1.367 109 A HN 1.770 nan 8.150 nan 0.000 0.461 110 T N 0.629 115.230 114.554 0.078 0.000 2.817 110 T HA 0.586 4.936 4.350 0.000 0.000 0.293 110 T C -2.439 172.308 174.700 0.078 0.000 0.964 110 T CA -1.509 60.639 62.100 0.080 0.000 1.085 110 T CB 0.495 69.373 68.868 0.016 0.000 0.921 110 T HN 0.365 nan 8.240 nan 0.000 0.502 111 P HA 0.216 nan 4.420 nan 0.000 0.269 111 P C 0.258 177.421 177.300 -0.230 0.000 1.215 111 P CA -0.447 62.383 63.100 -0.450 0.000 0.780 111 P CB 0.572 31.965 31.700 -0.512 0.000 0.898 112 K N 0.509 120.764 120.400 -0.243 0.000 2.373 112 K HA 0.478 4.798 4.320 0.000 0.000 0.200 112 K C 0.665 177.203 176.600 -0.104 0.000 1.054 112 K CA -0.238 55.973 56.287 -0.127 0.000 1.065 112 K CB 0.585 33.032 32.500 -0.090 0.000 0.886 112 K HN 0.557 nan 8.250 nan 0.000 0.546 113 G N 0.804 109.526 108.800 -0.130 0.000 2.342 113 G HA2 0.314 4.274 3.960 0.000 0.000 0.297 113 G HA3 0.314 4.274 3.960 0.000 0.000 0.297 113 G C -1.609 173.255 174.900 -0.061 0.000 1.313 113 G CA -0.411 44.648 45.100 -0.068 0.000 0.830 113 G HN 0.116 nan 8.290 nan 0.000 0.506 114 T N -2.103 112.445 114.554 -0.010 0.000 2.903 114 T HA 0.755 5.105 4.350 0.000 0.000 0.299 114 T C -0.949 173.776 174.700 0.042 0.000 1.093 114 T CA -0.644 61.472 62.100 0.027 0.000 1.002 114 T CB 2.097 70.976 68.868 0.018 0.000 1.127 114 T HN 1.304 nan 8.240 nan 0.000 0.488 115 I N 1.277 121.895 120.570 0.081 0.000 2.499 115 I HA 0.516 4.686 4.170 0.000 0.000 0.288 115 I C -1.027 175.136 176.117 0.077 0.000 1.048 115 I CA -0.513 60.794 61.300 0.012 0.000 1.062 115 I CB 2.063 39.984 38.000 -0.132 0.000 1.238 115 I HN 0.789 nan 8.210 nan 0.000 0.426 116 T N 6.932 121.506 114.554 0.033 0.000 2.733 116 T HA 0.548 4.899 4.350 0.000 0.000 0.294 116 T C -0.788 173.926 174.700 0.023 0.000 0.956 116 T CA -0.304 61.838 62.100 0.070 0.000 0.987 116 T CB 1.093 69.986 68.868 0.041 0.000 0.920 116 T HN 0.430 nan 8.240 nan 0.000 0.470 117 V N 3.464 123.431 119.914 0.088 0.000 3.098 117 V HA 0.309 4.430 4.120 0.000 0.000 0.294 117 V C -1.349 174.825 176.094 0.134 0.000 1.351 117 V CA -0.819 61.483 62.300 0.003 0.000 0.999 117 V CB 2.083 33.763 31.823 -0.240 0.000 1.104 117 V HN 0.908 nan 8.190 nan 0.000 0.438 118 D N 4.252 124.702 120.400 0.083 0.000 2.701 118 D HA -0.180 4.460 4.640 0.000 0.000 0.235 118 D C 1.090 177.480 176.300 0.151 0.000 1.155 118 D CA 1.945 56.021 54.000 0.126 0.000 0.649 118 D CB -1.209 39.695 40.800 0.174 0.000 1.050 118 D HN 1.956 nan 8.370 nan 0.000 0.425 119 G N -1.573 107.292 108.800 0.110 0.000 2.162 119 G HA2 -0.130 3.830 3.960 0.000 0.000 0.260 119 G HA3 -0.130 3.830 3.960 0.000 0.000 0.260 119 G C 0.572 175.530 174.900 0.096 0.000 0.976 119 G CA 0.662 45.814 45.100 0.087 0.000 0.655 119 G HN 1.038 nan 8.290 nan 0.000 0.533 120 G N -1.943 106.947 108.800 0.150 0.000 2.733 120 G HA2 0.728 4.688 3.960 0.000 0.000 0.288 120 G HA3 0.728 4.688 3.960 0.000 0.000 0.288 120 G C -0.805 174.175 174.900 0.134 0.000 1.373 120 G CA 0.309 45.465 45.100 0.093 0.000 0.895 120 G HN 0.638 nan 8.290 nan 0.000 0.479 121 T N 0.603 115.178 114.554 0.035 0.000 2.779 121 T HA 0.527 4.877 4.350 0.000 0.000 0.280 121 T C -1.449 173.267 174.700 0.027 0.000 0.987 121 T CA 0.027 62.182 62.100 0.091 0.000 0.966 121 T CB 0.791 69.689 68.868 0.050 0.000 0.933 121 T HN 0.291 nan 8.240 nan 0.000 0.442 122 Y N 1.388 121.757 120.300 0.116 0.000 2.352 122 Y HA 0.345 4.896 4.550 0.001 0.000 0.339 122 Y C 0.595 176.556 175.900 0.101 0.000 0.992 122 Y CA -1.293 56.906 58.100 0.165 0.000 1.100 122 Y CB 1.028 39.661 38.460 0.289 0.000 1.192 122 Y HN 0.541 nan 8.280 nan 0.000 0.458 123 D N 3.627 124.142 120.400 0.192 0.000 2.302 123 D HA 0.324 4.964 4.640 0.000 0.000 0.248 123 D C -0.297 175.979 176.300 -0.041 0.000 1.094 123 D CA 0.191 54.171 54.000 -0.034 0.000 0.897 123 D CB 1.697 42.393 40.800 -0.173 0.000 1.200 123 D HN 0.422 nan 8.370 nan 0.000 0.429 124 I N 2.124 122.561 120.570 -0.220 0.000 2.412 124 I HA 0.285 4.455 4.170 0.000 0.000 0.296 124 I C -0.765 175.121 176.117 -0.386 0.000 0.987 124 I CA -0.651 60.616 61.300 -0.055 0.000 1.180 124 I CB 0.858 38.929 38.000 0.119 0.000 1.340 124 I HN 0.230 nan 8.210 nan 0.000 0.455 125 Y N 3.035 123.368 120.300 0.056 0.000 2.581 125 Y HA 0.526 5.076 4.550 0.000 0.000 0.345 125 Y C -0.423 175.520 175.900 0.072 0.000 1.036 125 Y CA -1.022 57.074 58.100 -0.006 0.000 1.042 125 Y CB 1.720 40.090 38.460 -0.151 0.000 1.289 125 Y HN 0.427 nan 8.280 nan 0.000 0.471 126 E N 1.164 121.495 120.200 0.218 0.000 2.241 126 E HA 0.578 4.928 4.350 0.000 0.000 0.263 126 E C -1.332 175.397 176.600 0.215 0.000 0.882 126 E CA -0.594 55.937 56.400 0.219 0.000 0.769 126 E CB 1.508 31.250 29.700 0.070 0.000 1.185 126 E HN 0.771 nan 8.360 nan 0.000 0.415 127 T N 0.982 115.706 114.554 0.284 0.000 2.883 127 T HA 0.701 5.051 4.350 0.000 0.000 0.284 127 T C -0.929 173.839 174.700 0.114 0.000 1.041 127 T CA -0.906 61.304 62.100 0.184 0.000 1.007 127 T CB 1.422 70.425 68.868 0.224 0.000 1.220 127 T HN 0.302 nan 8.240 nan 0.000 0.552 128 L N 0.451 121.694 121.223 0.033 0.000 2.436 128 L HA 0.686 5.027 4.340 0.000 0.000 0.268 128 L C -1.306 175.472 176.870 -0.152 0.000 0.974 128 L CA -0.677 54.128 54.840 -0.060 0.000 0.826 128 L CB 1.988 44.023 42.059 -0.040 0.000 1.291 128 L HN 0.600 nan 8.230 nan 0.000 0.406 129 R N 4.341 124.617 120.500 -0.373 0.000 2.343 129 R HA 0.607 4.947 4.340 0.000 0.000 0.320 129 R C -1.294 174.734 176.300 -0.454 0.000 0.956 129 R CA -0.729 55.062 56.100 -0.516 0.000 0.836 129 R CB 1.680 31.362 30.300 -1.031 0.000 1.151 129 R HN 0.442 nan 8.270 nan 0.000 0.450 130 V N 3.721 123.503 119.914 -0.220 0.000 2.370 130 V HA 0.123 4.243 4.120 0.000 0.000 0.279 130 V C 0.647 176.706 176.094 -0.059 0.000 1.029 130 V CA -0.825 61.404 62.300 -0.119 0.000 0.870 130 V CB 1.002 32.786 31.823 -0.064 0.000 0.984 130 V HN 0.846 nan 8.190 nan 0.000 0.451 131 N N 3.946 122.637 118.700 -0.014 0.000 2.667 131 N HA -0.183 4.557 4.740 0.000 0.000 0.263 131 N C -0.223 175.330 175.510 0.071 0.000 1.038 131 N CA 0.770 53.844 53.050 0.041 0.000 0.749 131 N CB -0.269 38.235 38.487 0.029 0.000 0.892 131 N HN 0.732 nan 8.380 nan 0.000 0.546 132 Q N -0.411 119.467 119.800 0.130 0.000 2.445 132 Q HA 0.579 4.919 4.340 0.000 0.000 0.281 132 Q C -2.467 173.707 176.000 0.289 0.000 1.101 132 Q CA -1.752 54.170 55.803 0.197 0.000 0.833 132 Q CB 0.818 29.673 28.738 0.195 0.000 1.416 132 Q HN 0.148 nan 8.270 nan 0.000 0.451 133 P HA 0.037 nan 4.420 nan 0.000 0.268 133 P C -0.577 176.761 177.300 0.062 0.000 1.204 133 P CA 0.475 63.663 63.100 0.148 0.000 0.768 133 P CB 0.720 32.546 31.700 0.209 0.000 0.842 134 S N 1.980 117.577 115.700 -0.172 0.000 2.819 134 S HA 0.390 4.861 4.470 0.000 0.000 0.299 134 S C 0.968 175.081 174.600 -0.811 0.000 1.192 134 S CA -0.754 57.106 58.200 -0.567 0.000 0.847 134 S CB 0.225 63.088 63.200 -0.562 0.000 1.224 134 S HN 0.323 nan 8.310 nan 0.000 0.537 135 I N -1.666 118.053 120.570 -1.417 0.000 3.001 135 I HA 0.317 4.487 4.170 0.000 0.000 0.268 135 I C 0.615 176.301 176.117 -0.719 0.000 1.267 135 I CA 0.633 61.217 61.300 -1.194 0.000 1.472 135 I CB -0.293 36.569 38.000 -1.898 0.000 1.089 135 I HN 0.223 nan 8.210 nan 0.000 0.468 136 K N 2.451 122.504 120.400 -0.578 0.000 3.167 136 K HA 0.446 4.766 4.320 0.000 0.000 0.208 136 K C 0.509 176.989 176.600 -0.199 0.000 1.159 136 K CA 0.355 56.447 56.287 -0.324 0.000 1.018 136 K CB 0.519 32.852 32.500 -0.280 0.000 0.927 136 K HN 0.493 nan 8.250 nan 0.000 0.476 137 G N 1.349 110.039 108.800 -0.184 0.000 2.645 137 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 137 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 137 G C -0.302 174.571 174.900 -0.046 0.000 1.331 137 G CA -0.836 44.214 45.100 -0.084 0.000 0.890 137 G HN 0.215 nan 8.290 nan 0.000 0.572 138 I N 2.065 122.642 120.570 0.011 0.000 2.517 138 I HA 0.520 4.690 4.170 0.000 0.000 0.285 138 I C 1.102 177.261 176.117 0.070 0.000 1.106 138 I CA 1.093 62.429 61.300 0.060 0.000 1.402 138 I CB -0.174 37.863 38.000 0.061 0.000 1.399 138 I HN 1.410 nan 8.210 nan 0.000 0.535 139 A N 5.338 128.246 122.820 0.146 0.000 2.581 139 A HA 0.741 5.061 4.320 0.000 0.000 0.290 139 A C -0.544 177.196 177.584 0.260 0.000 1.119 139 A CA -0.524 51.613 52.037 0.167 0.000 0.670 139 A CB 1.398 20.477 19.000 0.131 0.000 1.280 139 A HN 0.499 nan 8.150 nan 0.000 0.425 140 T N 1.475 116.142 114.554 0.188 0.000 2.795 140 T HA 0.695 5.046 4.350 0.000 0.000 0.282 140 T C -0.989 173.842 174.700 0.218 0.000 0.980 140 T CA 0.202 62.358 62.100 0.093 0.000 1.012 140 T CB -0.105 68.778 68.868 0.024 0.000 0.936 140 T HN 0.969 nan 8.240 nan 0.000 0.457 141 F N -0.165 119.805 119.950 0.032 0.000 2.654 141 F HA 0.677 5.205 4.527 0.000 0.000 0.308 141 F C -0.642 175.137 175.800 -0.035 0.000 1.108 141 F CA -1.571 56.433 58.000 0.008 0.000 0.957 141 F CB 1.131 40.174 39.000 0.071 0.000 1.309 141 F HN 0.177 nan 8.300 nan 0.000 0.446 142 K N 1.441 121.884 120.400 0.071 0.000 2.126 142 K HA 0.461 4.781 4.320 0.000 0.000 0.257 142 K C -0.993 175.560 176.600 -0.077 0.000 1.007 142 K CA -0.762 55.514 56.287 -0.017 0.000 0.928 142 K CB 0.965 33.456 32.500 -0.015 0.000 1.013 142 K HN 0.723 nan 8.250 nan 0.000 0.473 143 Q N 1.454 121.238 119.800 -0.026 0.000 2.340 143 Q HA 0.326 4.667 4.340 0.000 0.000 0.268 143 Q C -1.442 174.562 176.000 0.007 0.000 1.031 143 Q CA -0.821 54.906 55.803 -0.127 0.000 0.804 143 Q CB 1.489 30.241 28.738 0.024 0.000 1.286 143 Q HN 0.365 nan 8.270 nan 0.000 0.448 144 Y N 0.830 120.862 120.300 -0.446 0.000 2.352 144 Y HA 0.477 5.028 4.550 0.000 0.000 0.339 144 Y C -0.871 174.594 175.900 -0.724 0.000 0.992 144 Y CA -1.643 56.065 58.100 -0.653 0.000 1.100 144 Y CB 0.910 38.680 38.460 -1.150 0.000 1.192 144 Y HN 0.560 nan 8.280 nan 0.000 0.458 145 W N 0.457 121.600 121.300 -0.261 0.000 2.915 145 W HA 0.696 5.356 4.660 0.000 0.000 0.337 145 W C -0.672 176.018 176.519 0.285 0.000 1.102 145 W CA -0.662 56.722 57.345 0.065 0.000 1.224 145 W CB 1.992 31.515 29.460 0.105 0.000 1.416 145 W HN 0.207 nan 8.180 nan 0.000 0.503 146 S N 1.508 117.666 115.700 0.764 0.000 2.519 146 S HA 0.736 5.206 4.470 0.000 0.000 0.309 146 S C -1.146 173.857 174.600 0.672 0.000 1.100 146 S CA -0.721 57.917 58.200 0.730 0.000 1.059 146 S CB 1.377 64.956 63.200 0.631 0.000 1.008 146 S HN 0.209 nan 8.310 nan 0.000 0.478 147 V N 3.792 124.079 119.914 0.623 0.000 2.482 147 V HA 0.435 4.556 4.120 0.000 0.000 0.295 147 V C 0.277 176.501 176.094 0.216 0.000 1.026 147 V CA -0.899 61.631 62.300 0.384 0.000 0.856 147 V CB 1.558 33.423 31.823 0.071 0.000 1.001 147 V HN 0.794 nan 8.190 nan 0.000 0.424 148 R N 2.680 123.186 120.500 0.010 0.000 2.679 148 R HA 0.174 4.514 4.340 0.000 0.000 0.268 148 R C 1.268 177.571 176.300 0.006 0.000 1.044 148 R CA 0.067 55.910 56.100 -0.428 0.000 1.105 148 R CB 0.546 30.611 30.300 -0.391 0.000 0.989 148 R HN 0.617 nan 8.270 nan 0.000 0.447 149 R N 0.403 120.876 120.500 -0.045 0.000 2.193 149 R HA -0.019 4.321 4.340 0.000 0.000 0.213 149 R C 0.241 176.661 176.300 0.200 0.000 1.055 149 R CA 1.069 57.216 56.100 0.078 0.000 0.995 149 R CB 0.175 30.492 30.300 0.028 0.000 0.893 149 R HN 0.649 nan 8.270 nan 0.000 0.459 150 S N -0.231 115.557 115.700 0.148 0.000 2.569 150 S HA 0.411 4.881 4.470 0.000 0.000 0.280 150 S C -0.873 173.726 174.600 -0.001 0.000 1.111 150 S CA -1.185 57.079 58.200 0.106 0.000 0.887 150 S CB 2.528 65.752 63.200 0.041 0.000 1.095 150 S HN -0.087 nan 8.310 nan 0.000 0.476 151 K N 1.135 121.410 120.400 -0.210 0.000 2.295 151 K HA 0.450 4.770 4.320 0.000 0.000 0.270 151 K C 0.226 176.767 176.600 -0.097 0.000 1.011 151 K CA -0.320 55.776 56.287 -0.318 0.000 0.953 151 K CB 0.477 32.663 32.500 -0.523 0.000 0.956 151 K HN 0.801 nan 8.250 nan 0.000 0.477 152 R N -0.929 119.559 120.500 -0.021 0.000 2.710 152 R HA 0.324 4.664 4.340 0.000 0.000 0.270 152 R C -0.525 175.838 176.300 0.105 0.000 1.021 152 R CA -0.856 55.270 56.100 0.044 0.000 0.889 152 R CB 1.254 31.593 30.300 0.065 0.000 1.243 152 R HN 0.623 nan 8.270 nan 0.000 0.464 153 T N -2.302 112.307 114.554 0.092 0.000 3.275 153 T HA 0.277 4.627 4.350 0.000 0.000 0.298 153 T C -0.291 174.375 174.700 -0.057 0.000 0.988 153 T CA 0.182 62.363 62.100 0.135 0.000 0.936 153 T CB -0.208 68.751 68.868 0.152 0.000 1.159 153 T HN 0.760 nan 8.240 nan 0.000 0.519 154 S N -1.118 114.415 115.700 -0.278 0.000 2.565 154 S HA 0.890 5.360 4.470 0.000 0.000 0.269 154 S C -0.125 174.141 174.600 -0.555 0.000 1.153 154 S CA -0.231 57.555 58.200 -0.691 0.000 0.835 154 S CB 1.566 64.593 63.200 -0.288 0.000 1.122 154 S HN 1.489 nan 8.310 nan 0.000 0.462 155 G N 0.493 108.925 108.800 -0.613 0.000 2.278 155 G HA2 0.355 4.315 3.960 0.000 0.000 0.265 155 G HA3 0.355 4.315 3.960 0.000 0.000 0.265 155 G C -1.134 173.732 174.900 -0.055 0.000 1.329 155 G CA -0.190 44.796 45.100 -0.190 0.000 1.017 155 G HN 1.159 nan 8.290 nan 0.000 0.472 156 T N 0.654 115.260 114.554 0.088 0.000 2.823 156 T HA 0.660 5.011 4.350 0.000 0.000 0.279 156 T C -0.048 174.771 174.700 0.199 0.000 0.998 156 T CA -0.141 62.047 62.100 0.146 0.000 0.994 156 T CB 1.258 70.176 68.868 0.082 0.000 0.960 156 T HN 0.522 nan 8.240 nan 0.000 0.448 157 I N 2.478 123.167 120.570 0.197 0.000 2.354 157 I HA 0.222 4.392 4.170 0.000 0.000 0.286 157 I C 0.348 176.485 176.117 0.033 0.000 1.007 157 I CA -0.491 60.884 61.300 0.124 0.000 1.167 157 I CB 1.464 39.507 38.000 0.071 0.000 1.320 157 I HN 0.522 nan 8.210 nan 0.000 0.458 158 S N 5.302 121.004 115.700 0.004 0.000 3.530 158 S HA 0.072 4.542 4.470 0.000 0.000 0.279 158 S C 1.537 176.042 174.600 -0.159 0.000 1.280 158 S CA -0.464 57.690 58.200 -0.076 0.000 0.946 158 S CB 0.257 63.401 63.200 -0.093 0.000 1.501 158 S HN 0.479 nan 8.310 nan 0.000 0.498 159 V N 2.589 122.358 119.914 -0.241 0.000 2.282 159 V HA -0.219 3.902 4.120 0.000 0.000 0.249 159 V C 2.356 177.907 176.094 -0.904 0.000 1.057 159 V CA 2.148 64.118 62.300 -0.549 0.000 1.032 159 V CB -0.857 30.642 31.823 -0.540 0.000 0.645 159 V HN 0.696 nan 8.190 nan 0.000 0.447 160 S N 0.283 115.604 115.700 -0.631 0.000 2.400 160 S HA -0.199 4.271 4.470 0.000 0.000 0.232 160 S C 1.810 176.168 174.600 -0.403 0.000 1.025 160 S CA 1.533 59.433 58.200 -0.501 0.000 0.993 160 S CB -0.520 62.584 63.200 -0.160 0.000 0.808 160 S HN 0.646 nan 8.310 nan 0.000 0.478 161 N N 1.150 119.629 118.700 -0.367 0.000 2.120 161 N HA -0.077 4.663 4.740 0.000 0.000 0.188 161 N C 1.500 176.704 175.510 -0.510 0.000 1.024 161 N CA 1.170 54.002 53.050 -0.363 0.000 0.852 161 N CB -0.511 37.759 38.487 -0.361 0.000 1.003 161 N HN 0.530 nan 8.380 nan 0.000 0.424 162 H N -0.467 118.206 119.070 -0.662 0.000 2.321 162 H HA -0.063 4.494 4.556 0.000 0.000 0.300 162 H C 1.561 176.181 175.328 -1.180 0.000 1.087 162 H CA 1.109 56.585 56.048 -0.952 0.000 1.319 162 H CB -0.301 28.818 29.762 -1.071 0.000 1.379 162 H HN 0.179 nan 8.280 nan 0.000 0.501 163 F N 1.317 120.666 119.950 -1.001 0.000 2.126 163 F HA -0.153 4.374 4.527 0.000 0.000 0.299 163 F C 2.627 178.137 175.800 -0.483 0.000 1.096 163 F CA 0.911 58.379 58.000 -0.887 0.000 1.255 163 F CB -0.808 37.504 39.000 -1.146 0.000 0.997 163 F HN 0.058 nan 8.300 nan 0.000 0.479 164 R N -0.173 120.219 120.500 -0.180 0.000 2.092 164 R HA -0.057 4.284 4.340 0.000 0.000 0.231 164 R C 2.402 178.668 176.300 -0.058 0.000 1.119 164 R CA 1.110 57.187 56.100 -0.039 0.000 0.970 164 R CB -0.656 29.625 30.300 -0.031 0.000 0.864 164 R HN 0.253 nan 8.270 nan 0.000 0.440 165 A N 0.798 123.522 122.820 -0.160 0.000 1.873 165 A HA -0.160 4.160 4.320 0.000 0.000 0.215 165 A C 1.613 179.238 177.584 0.068 0.000 1.186 165 A CA 0.971 52.956 52.037 -0.088 0.000 0.616 165 A CB -0.694 18.210 19.000 -0.159 0.000 0.823 165 A HN 0.342 nan 8.150 nan 0.000 0.442 166 W N 0.417 121.694 121.300 -0.038 0.000 2.333 166 W HA -0.135 4.525 4.660 0.000 0.000 0.316 166 W C 2.253 178.699 176.519 -0.121 0.000 1.215 166 W CA 1.106 58.386 57.345 -0.108 0.000 1.278 166 W CB -1.337 28.049 29.460 -0.123 0.000 1.154 166 W HN 0.532 nan 8.180 nan 0.000 0.486 167 E N -0.222 120.080 120.200 0.171 0.000 2.153 167 E HA -0.240 4.110 4.350 0.000 0.000 0.194 167 E C 1.774 178.408 176.600 0.057 0.000 0.988 167 E CA 1.412 57.873 56.400 0.102 0.000 0.811 167 E CB -0.607 29.173 29.700 0.133 0.000 0.746 167 E HN 0.317 nan 8.360 nan 0.000 0.466 168 N N 0.964 119.693 118.700 0.047 0.000 2.223 168 N HA -0.136 4.605 4.740 0.000 0.000 0.185 168 N C 1.453 176.972 175.510 0.015 0.000 1.016 168 N CA 0.722 53.786 53.050 0.023 0.000 0.863 168 N CB 0.008 38.501 38.487 0.009 0.000 0.983 168 N HN 0.075 nan 8.380 nan 0.000 0.429 169 L N -1.054 120.181 121.223 0.020 0.000 2.612 169 L HA 0.293 4.634 4.340 0.000 0.000 0.230 169 L C 1.197 178.051 176.870 -0.028 0.000 1.140 169 L CA 0.363 55.201 54.840 -0.003 0.000 0.896 169 L CB -0.277 41.782 42.059 0.001 0.000 1.065 169 L HN 0.418 nan 8.230 nan 0.000 0.447 170 G N 0.181 108.969 108.800 -0.020 0.000 2.157 170 G HA2 -0.297 3.663 3.960 0.000 0.000 0.239 170 G HA3 -0.297 3.663 3.960 0.000 0.000 0.239 170 G C 0.242 175.105 174.900 -0.061 0.000 0.982 170 G CA -0.232 44.853 45.100 -0.025 0.000 0.650 170 G HN 0.307 nan 8.290 nan 0.000 0.527 171 M N 2.881 122.397 119.600 -0.141 0.000 2.664 171 M HA 0.249 4.730 4.480 0.000 0.000 0.332 171 M C 0.424 176.670 176.300 -0.091 0.000 1.354 171 M CA -0.604 54.467 55.300 -0.383 0.000 1.399 171 M CB 0.182 32.192 32.600 -0.984 0.000 1.224 171 M HN 0.378 nan 8.290 nan 0.000 0.479 172 N N 3.522 122.284 118.700 0.103 0.000 2.513 172 N HA 0.209 4.949 4.740 0.000 0.000 0.268 172 N C -0.774 174.899 175.510 0.272 0.000 1.180 172 N CA 0.281 53.429 53.050 0.163 0.000 0.948 172 N CB 0.972 39.525 38.487 0.110 0.000 1.083 172 N HN 0.471 nan 8.380 nan 0.000 0.455 173 M N 1.246 120.963 119.600 0.195 0.000 2.363 173 M HA 0.360 4.840 4.480 0.000 0.000 0.343 173 M C 1.065 177.392 176.300 0.045 0.000 1.165 173 M CA -0.630 54.745 55.300 0.124 0.000 1.046 173 M CB 1.667 34.286 32.600 0.032 0.000 1.648 173 M HN 0.743 nan 8.290 nan 0.000 0.452 174 G N 2.252 111.055 108.800 0.004 0.000 2.509 174 G HA2 0.322 4.282 3.960 0.000 0.000 0.269 174 G HA3 0.322 4.282 3.960 0.000 0.000 0.269 174 G C -0.147 174.743 174.900 -0.017 0.000 1.416 174 G CA -0.550 44.549 45.100 -0.001 0.000 1.052 174 G HN 0.516 nan 8.290 nan 0.000 0.542 175 K N 0.484 120.879 120.400 -0.008 0.000 2.326 175 K HA 0.192 4.513 4.320 0.000 0.000 0.275 175 K C 0.413 177.014 176.600 0.000 0.000 1.018 175 K CA -0.330 55.946 56.287 -0.019 0.000 0.962 175 K CB 0.856 33.355 32.500 -0.002 0.000 0.953 175 K HN 0.184 nan 8.250 nan 0.000 0.475 176 M N 2.850 122.412 119.600 -0.064 0.000 2.238 176 M HA -0.024 4.456 4.480 0.000 0.000 0.350 176 M C 1.049 177.445 176.300 0.159 0.000 1.321 176 M CA 0.360 55.629 55.300 -0.051 0.000 1.097 176 M CB -0.286 32.033 32.600 -0.469 0.000 1.713 176 M HN 0.649 nan 8.290 nan 0.000 0.455 177 Y N 1.613 122.015 120.300 0.169 0.000 2.559 177 Y HA 0.300 4.850 4.550 0.000 0.000 0.279 177 Y C 0.340 176.440 175.900 0.334 0.000 1.117 177 Y CA 0.451 58.670 58.100 0.199 0.000 1.263 177 Y CB 0.916 39.424 38.460 0.080 0.000 1.230 177 Y HN 0.742 nan 8.280 nan 0.000 0.528 178 E N -0.091 120.429 120.200 0.534 0.000 2.388 178 E HA 0.469 4.819 4.350 0.000 0.000 0.281 178 E C -2.308 174.578 176.600 0.477 0.000 1.046 178 E CA -0.749 55.890 56.400 0.399 0.000 0.825 178 E CB 2.074 31.945 29.700 0.286 0.000 1.243 178 E HN -0.098 nan 8.360 nan 0.000 0.438 179 V N 2.025 122.193 119.914 0.423 0.000 2.668 179 V HA 0.946 5.066 4.120 0.000 0.000 0.304 179 V C -1.694 174.554 176.094 0.256 0.000 1.071 179 V CA 0.339 62.891 62.300 0.419 0.000 0.894 179 V CB 1.293 33.435 31.823 0.531 0.000 1.008 179 V HN 0.850 nan 8.190 nan 0.000 0.425 180 A N 6.463 129.417 122.820 0.222 0.000 2.589 180 A HA 0.701 5.021 4.320 0.000 0.000 0.296 180 A C -1.629 176.068 177.584 0.187 0.000 1.062 180 A CA -0.573 51.589 52.037 0.208 0.000 0.686 180 A CB 1.792 20.910 19.000 0.197 0.000 1.282 180 A HN 1.023 nan 8.150 nan 0.000 0.404 181 L N 2.072 123.410 121.223 0.191 0.000 2.361 181 L HA 0.570 4.911 4.340 0.000 0.000 0.278 181 L C -0.544 176.465 176.870 0.232 0.000 1.113 181 L CA 1.099 56.024 54.840 0.142 0.000 0.849 181 L CB 0.287 42.417 42.059 0.117 0.000 1.155 181 L HN 0.813 nan 8.230 nan 0.000 0.452 182 T N 4.243 118.893 114.554 0.160 0.000 2.909 182 T HA 0.523 4.874 4.350 0.000 0.000 0.299 182 T C -0.693 174.096 174.700 0.148 0.000 1.073 182 T CA -0.423 61.769 62.100 0.153 0.000 0.999 182 T CB 2.327 71.195 68.868 0.001 0.000 1.098 182 T HN 0.310 nan 8.240 nan 0.000 0.477 183 V N 2.503 122.542 119.914 0.209 0.000 2.409 183 V HA 0.537 4.657 4.120 0.000 0.000 0.291 183 V C -0.138 175.957 176.094 0.001 0.000 1.020 183 V CA -0.665 61.740 62.300 0.175 0.000 0.848 183 V CB 1.537 33.549 31.823 0.315 0.000 0.990 183 V HN 0.893 nan 8.190 nan 0.000 0.430 184 E N 3.117 123.270 120.200 -0.078 0.000 2.199 184 E HA 0.719 5.069 4.350 0.000 0.000 0.269 184 E C -0.256 176.074 176.600 -0.449 0.000 0.899 184 E CA -0.513 55.711 56.400 -0.293 0.000 0.772 184 E CB 2.023 31.644 29.700 -0.132 0.000 1.155 184 E HN 0.802 nan 8.360 nan 0.000 0.408 185 G N 2.685 111.079 108.800 -0.678 0.000 2.482 185 G HA2 0.523 4.483 3.960 0.000 0.000 0.317 185 G HA3 0.523 4.483 3.960 0.000 0.000 0.317 185 G C -1.821 172.839 174.900 -0.399 0.000 1.241 185 G CA -0.363 44.406 45.100 -0.552 0.000 0.967 185 G HN 0.409 nan 8.290 nan 0.000 0.482 186 Y N 0.105 120.344 120.300 -0.100 0.000 2.331 186 Y HA 0.332 4.882 4.550 0.000 0.000 0.326 186 Y C 0.125 176.036 175.900 0.018 0.000 1.020 186 Y CA -0.563 57.509 58.100 -0.047 0.000 1.136 186 Y CB 2.328 40.740 38.460 -0.079 0.000 1.157 186 Y HN 0.702 nan 8.280 nan 0.000 0.444 187 Q N 0.816 120.737 119.800 0.202 0.000 2.452 187 Q HA -0.189 4.151 4.340 0.000 0.000 0.318 187 Q C -0.429 175.663 176.000 0.154 0.000 1.386 187 Q CA 1.289 57.176 55.803 0.141 0.000 0.872 187 Q CB -1.306 27.482 28.738 0.083 0.000 1.151 187 Q HN 0.664 nan 8.270 nan 0.000 0.417 188 S N -3.238 112.598 115.700 0.227 0.000 2.661 188 S HA 0.880 5.350 4.470 0.000 0.000 0.268 188 S C -0.560 174.224 174.600 0.307 0.000 1.162 188 S CA -0.492 57.865 58.200 0.262 0.000 0.817 188 S CB 2.180 65.593 63.200 0.354 0.000 1.141 188 S HN 0.118 nan 8.310 nan 0.000 0.477 189 S N -1.115 114.624 115.700 0.063 0.000 2.632 189 S HA 1.044 5.514 4.470 0.000 0.000 0.289 189 S C 0.043 174.082 174.600 -0.936 0.000 1.115 189 S CA -0.175 57.803 58.200 -0.371 0.000 0.889 189 S CB 1.411 64.474 63.200 -0.229 0.000 1.116 189 S HN 1.756 nan 8.310 nan 0.000 0.486 190 G N 0.627 108.434 108.800 -1.656 0.000 2.317 190 G HA2 0.511 4.471 3.960 0.000 0.000 0.293 190 G HA3 0.511 4.471 3.960 0.000 0.000 0.293 190 G C -1.438 172.568 174.900 -1.490 0.000 1.287 190 G CA -0.027 44.156 45.100 -1.527 0.000 0.850 190 G HN 1.304 nan 8.290 nan 0.000 0.515 191 S N -1.508 113.676 115.700 -0.861 0.000 2.579 191 S HA 1.009 5.479 4.470 0.000 0.000 0.272 191 S C -0.545 174.090 174.600 0.059 0.000 1.141 191 S CA 0.235 58.260 58.200 -0.291 0.000 0.843 191 S CB 1.801 64.893 63.200 -0.180 0.000 1.122 191 S HN 2.588 nan 8.310 nan 0.000 0.468 192 A N 1.147 124.084 122.820 0.194 0.000 2.574 192 A HA 0.791 5.111 4.320 0.000 0.000 0.297 192 A C -1.539 176.095 177.584 0.083 0.000 1.062 192 A CA -0.690 51.498 52.037 0.251 0.000 0.686 192 A CB 1.590 20.854 19.000 0.441 0.000 1.285 192 A HN 0.893 nan 8.150 nan 0.000 0.403 193 N N 1.366 120.099 118.700 0.055 0.000 2.576 193 N HA 0.408 5.148 4.740 0.000 0.000 0.269 193 N C -1.604 173.847 175.510 -0.098 0.000 1.058 193 N CA -0.255 52.787 53.050 -0.013 0.000 0.860 193 N CB 1.557 40.085 38.487 0.068 0.000 1.249 193 N HN 0.329 nan 8.380 nan 0.000 0.525 194 V N 5.978 125.658 119.914 -0.389 0.000 2.313 194 V HA 0.078 4.198 4.120 0.000 0.000 0.252 194 V C 0.460 176.327 176.094 -0.379 0.000 1.112 194 V CA -0.319 61.663 62.300 -0.530 0.000 0.984 194 V CB -0.973 30.269 31.823 -0.970 0.000 1.157 194 V HN 0.663 nan 8.190 nan 0.000 0.493 195 Y N 2.294 122.513 120.300 -0.134 0.000 2.490 195 Y HA 0.468 5.018 4.550 0.000 0.000 0.281 195 Y C 0.907 176.772 175.900 -0.058 0.000 1.174 195 Y CA -0.259 57.791 58.100 -0.085 0.000 1.295 195 Y CB 0.225 38.666 38.460 -0.031 0.000 1.062 195 Y HN 0.474 nan 8.280 nan 0.000 0.522 196 S N 1.190 116.724 115.700 -0.276 0.000 2.614 196 S HA 0.562 5.032 4.470 0.000 0.000 0.275 196 S C -1.895 172.636 174.600 -0.115 0.000 1.161 196 S CA -0.713 57.425 58.200 -0.103 0.000 0.969 196 S CB 1.000 64.185 63.200 -0.024 0.000 1.059 196 S HN 0.439 nan 8.310 nan 0.000 0.482 197 N N 2.456 121.119 118.700 -0.061 0.000 2.812 197 N HA 0.313 5.053 4.740 0.000 0.000 0.262 197 N C -1.957 173.550 175.510 -0.004 0.000 1.241 197 N CA -0.134 52.909 53.050 -0.011 0.000 0.854 197 N CB 1.586 40.039 38.487 -0.056 0.000 1.506 197 N HN 0.436 nan 8.380 nan 0.000 0.576 198 T N 3.047 117.672 114.554 0.118 0.000 2.847 198 T HA 0.400 4.750 4.350 0.000 0.000 0.291 198 T C -0.861 173.983 174.700 0.238 0.000 0.998 198 T CA -0.413 61.812 62.100 0.209 0.000 0.967 198 T CB 0.908 69.874 68.868 0.163 0.000 0.954 198 T HN 0.417 nan 8.240 nan 0.000 0.441 199 L N 4.336 125.760 121.223 0.334 0.000 2.275 199 L HA 0.601 4.941 4.340 0.000 0.000 0.288 199 L C -0.221 176.734 176.870 0.142 0.000 1.046 199 L CA -0.169 54.802 54.840 0.218 0.000 0.805 199 L CB 0.421 42.606 42.059 0.210 0.000 1.193 199 L HN 0.501 nan 8.230 nan 0.000 0.426 200 R N 5.838 126.403 120.500 0.109 0.000 2.445 200 R HA 0.628 4.968 4.340 0.000 0.000 0.308 200 R C -1.095 175.249 176.300 0.073 0.000 0.961 200 R CA -0.580 55.568 56.100 0.080 0.000 0.862 200 R CB 1.615 31.957 30.300 0.069 0.000 1.144 200 R HN 0.647 nan 8.270 nan 0.000 0.447 201 I N 3.456 124.067 120.570 0.067 0.000 2.382 201 I HA 0.153 4.324 4.170 0.000 0.000 0.286 201 I C -0.205 175.946 176.117 0.056 0.000 1.002 201 I CA -0.666 60.681 61.300 0.078 0.000 1.135 201 I CB 1.525 39.589 38.000 0.107 0.000 1.288 201 I HN 0.672 nan 8.210 nan 0.000 0.448 202 N N 5.125 123.853 118.700 0.048 0.000 2.721 202 N HA -0.204 4.536 4.740 0.000 0.000 0.249 202 N C 1.001 176.529 175.510 0.030 0.000 1.072 202 N CA 1.296 54.367 53.050 0.034 0.000 0.710 202 N CB -0.925 37.581 38.487 0.032 0.000 0.993 202 N HN 1.170 nan 8.380 nan 0.000 0.547 203 G N -1.270 107.550 108.800 0.033 0.000 2.184 203 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 203 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 203 G C -0.034 174.889 174.900 0.038 0.000 0.975 203 G CA 0.448 45.568 45.100 0.033 0.000 0.642 203 G HN 0.512 nan 8.290 nan 0.000 0.536 204 N N 2.032 120.755 118.700 0.038 0.000 2.422 204 N HA 0.474 5.214 4.740 0.000 0.000 0.266 204 N C -2.730 172.806 175.510 0.043 0.000 1.007 204 N CA -1.195 51.877 53.050 0.037 0.000 0.941 204 N CB 1.693 40.198 38.487 0.029 0.000 1.115 204 N HN 0.131 nan 8.380 nan 0.000 0.492 205 P HA 0.122 nan 4.420 nan 0.000 0.272 205 P C 0.467 177.788 177.300 0.036 0.000 1.223 205 P CA -0.297 62.846 63.100 0.072 0.000 0.784 205 P CB 0.971 32.730 31.700 0.098 0.000 0.923 206 L N 1.638 122.861 121.223 -0.001 0.000 2.485 206 L HA 0.135 4.476 4.340 0.000 0.000 0.275 206 L C 1.037 177.871 176.870 -0.060 0.000 1.207 206 L CA 1.048 55.804 54.840 -0.141 0.000 0.855 206 L CB 0.137 41.869 42.059 -0.546 0.000 1.114 206 L HN 0.640 nan 8.230 nan 0.000 0.485 207 S N 0.000 115.658 115.700 -0.070 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 207 S CB 0.000 63.209 63.200 0.016 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517