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 1zpz_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQS EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYT DATA SEQUENCE DSQRXPISLP SKGDRXXXTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.162 176.117 0.074 0.000 1.063 16 I CA 0.000 61.337 61.300 0.061 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 3.956 123.915 119.914 0.074 0.000 2.427 17 V HA 0.701 4.821 4.120 0.000 0.000 0.286 17 V C 1.130 177.261 176.094 0.062 0.000 1.034 17 V CA 0.341 62.684 62.300 0.071 0.000 0.893 17 V CB 1.368 33.235 31.823 0.074 0.000 0.982 17 V HN 1.133 nan 8.190 nan 0.000 0.452 18 G N 3.473 112.303 108.800 0.052 0.000 2.198 18 G HA2 -0.143 3.817 3.960 0.000 0.000 0.260 18 G HA3 -0.143 3.817 3.960 0.000 0.000 0.260 18 G C 0.452 175.384 174.900 0.054 0.000 1.025 18 G CA 0.312 45.438 45.100 0.043 0.000 0.769 18 G HN 1.316 nan 8.290 nan 0.000 0.507 19 G N -1.337 107.501 108.800 0.064 0.000 2.828 19 G HA2 0.945 4.905 3.960 0.000 0.000 0.244 19 G HA3 0.945 4.905 3.960 0.000 0.000 0.244 19 G C 0.096 175.051 174.900 0.093 0.000 1.365 19 G CA 0.577 45.731 45.100 0.089 0.000 1.041 19 G HN 1.411 nan 8.290 nan 0.000 0.560 20 T N -3.422 111.206 114.554 0.123 0.000 2.896 20 T HA 0.687 5.037 4.350 0.000 0.000 0.297 20 T C -0.106 174.647 174.700 0.088 0.000 1.108 20 T CA -0.063 62.101 62.100 0.106 0.000 1.004 20 T CB 1.539 70.488 68.868 0.134 0.000 1.159 20 T HN 1.258 nan 8.240 nan 0.000 0.499 21 A N 2.054 124.910 122.820 0.060 0.000 2.477 21 A HA 0.571 4.891 4.320 0.000 0.000 0.246 21 A C 0.728 178.342 177.584 0.049 0.000 1.078 21 A CA -0.407 51.653 52.037 0.039 0.000 0.770 21 A CB -0.445 18.576 19.000 0.034 0.000 1.011 21 A HN 0.866 nan 8.150 nan 0.000 0.494 22 S N 0.148 115.872 115.700 0.040 0.000 2.655 22 S HA 0.461 4.931 4.470 0.000 0.000 0.265 22 S C 0.319 174.917 174.600 -0.004 0.000 1.240 22 S CA -0.625 57.613 58.200 0.064 0.000 0.986 22 S CB 1.012 64.306 63.200 0.157 0.000 0.985 22 S HN 0.600 nan 8.310 nan 0.000 0.562 23 V N 1.345 121.219 119.914 -0.068 0.000 2.716 23 V HA 0.396 4.516 4.120 0.000 0.000 0.304 23 V C 0.583 176.622 176.094 -0.091 0.000 1.053 23 V CA -0.921 61.329 62.300 -0.083 0.000 0.984 23 V CB 1.110 32.858 31.823 -0.125 0.000 1.021 23 V HN 0.762 nan 8.190 nan 0.000 0.467 24 R N 2.013 122.478 120.500 -0.058 0.000 2.446 24 R HA 0.337 4.677 4.340 0.000 0.000 0.314 24 R C 1.107 177.354 176.300 -0.088 0.000 1.003 24 R CA 1.192 57.265 56.100 -0.044 0.000 1.018 24 R CB -0.499 29.791 30.300 -0.017 0.000 0.945 24 R HN 1.207 nan 8.270 nan 0.000 0.419 25 G N 3.255 111.992 108.800 -0.105 0.000 2.157 25 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 25 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 25 G C 0.558 175.276 174.900 -0.304 0.000 0.979 25 G CA 0.388 45.396 45.100 -0.154 0.000 0.650 25 G HN 0.757 nan 8.290 nan 0.000 0.529 26 E N -0.975 118.980 120.200 -0.409 0.000 2.204 26 E HA -0.023 4.327 4.350 0.000 0.000 0.195 26 E C 0.539 176.364 176.600 -1.293 0.000 0.990 26 E CA 0.844 56.773 56.400 -0.784 0.000 0.821 26 E CB -0.023 29.200 29.700 -0.795 0.000 0.750 26 E HN 0.692 nan 8.360 nan 0.000 0.477 27 W N -0.229 120.664 121.300 -0.679 0.000 2.104 27 W HA 0.347 4.996 4.660 -0.019 0.000 0.291 27 W C -2.209 173.642 176.519 -1.113 0.000 0.936 27 W CA -1.845 54.759 57.345 -1.235 0.000 1.856 27 W CB 1.116 29.925 29.460 -1.086 0.000 2.036 27 W HN 0.038 nan 8.180 nan 0.000 0.393 28 P HA -0.248 nan 4.420 nan 0.000 0.217 28 P C 1.240 178.502 177.300 -0.063 0.000 1.148 28 P CA 2.246 65.205 63.100 -0.235 0.000 0.834 28 P CB -0.020 31.652 31.700 -0.047 0.000 0.783 29 W N -0.678 120.635 121.300 0.021 0.000 2.658 29 W HA 0.189 4.846 4.660 -0.005 0.000 0.263 29 W C 0.776 177.353 176.519 0.096 0.000 1.274 29 W CA -0.299 57.074 57.345 0.048 0.000 1.343 29 W CB -1.552 27.922 29.460 0.024 0.000 1.106 29 W HN -0.156 nan 8.180 nan 0.000 0.615 30 Q N 2.869 122.527 119.800 -0.236 0.000 2.300 30 Q HA 0.280 4.620 4.340 0.000 0.000 0.280 30 Q C -0.241 175.865 176.000 0.177 0.000 1.033 30 Q CA 0.184 55.963 55.803 -0.040 0.000 0.903 30 Q CB 0.961 29.545 28.738 -0.258 0.000 1.195 30 Q HN 0.269 nan 8.270 nan 0.000 0.386 31 V N 0.561 120.658 119.914 0.305 0.000 3.102 31 V HA 0.784 4.904 4.120 0.000 0.000 0.312 31 V C -0.671 175.711 176.094 0.479 0.000 1.135 31 V CA -0.570 61.955 62.300 0.375 0.000 1.022 31 V CB 2.076 34.065 31.823 0.275 0.000 1.056 31 V HN 0.762 nan 8.190 nan 0.000 0.436 32 T N 3.392 118.151 114.554 0.342 0.000 2.772 32 T HA 0.646 4.996 4.350 0.000 0.000 0.288 32 T C -0.640 174.276 174.700 0.360 0.000 0.994 32 T CA -0.441 61.817 62.100 0.264 0.000 0.951 32 T CB 0.134 68.787 68.868 -0.357 0.000 0.933 32 T HN 0.720 nan 8.240 nan 0.000 0.447 33 L N 5.837 127.276 121.223 0.361 0.000 2.276 33 L HA 0.522 4.862 4.340 0.000 0.000 0.286 33 L C -0.006 177.066 176.870 0.336 0.000 1.061 33 L CA -0.887 54.112 54.840 0.264 0.000 0.807 33 L CB 0.599 42.731 42.059 0.122 0.000 1.177 33 L HN 0.625 nan 8.230 nan 0.000 0.429 34 H N 0.500 119.613 119.070 0.073 0.000 2.616 34 H HA 0.532 5.087 4.556 -0.001 0.000 0.353 34 H C -0.244 175.057 175.328 -0.044 0.000 1.170 34 H CA -0.585 55.474 56.048 0.019 0.000 1.212 34 H CB 2.192 32.008 29.762 0.090 0.000 1.653 34 H HN 0.470 nan 8.280 nan 0.000 0.537 35 T N 0.207 114.782 114.554 0.034 0.000 2.863 35 T HA 0.334 4.684 4.350 0.000 0.000 0.285 35 T C -0.363 174.330 174.700 -0.012 0.000 1.009 35 T CA -0.848 61.244 62.100 -0.012 0.000 0.989 35 T CB 0.309 69.153 68.868 -0.040 0.000 1.004 35 T HN 0.696 nan 8.240 nan 0.000 0.455 36 T N 3.156 117.697 114.554 -0.022 0.000 3.364 36 T HA 0.549 4.899 4.350 0.000 0.000 0.323 36 T C -0.023 174.669 174.700 -0.012 0.000 1.323 36 T CA -0.725 61.364 62.100 -0.017 0.000 1.073 36 T CB -0.797 68.055 68.868 -0.027 0.000 1.150 36 T HN 1.168 nan 8.240 nan 0.000 0.727 37 R N -1.351 119.065 120.500 -0.140 0.000 1.344 37 R HA -0.182 4.158 4.340 0.000 0.000 0.438 37 R C -0.803 175.105 176.300 -0.654 0.000 1.330 37 R CA 0.136 56.052 56.100 -0.306 0.000 1.237 37 R CB -2.037 28.174 30.300 -0.147 0.000 3.375 37 R HN 0.779 nan 8.270 nan 0.000 0.516 38 H N 1.213 119.770 119.070 -0.855 0.000 3.064 38 H HA 0.249 4.806 4.556 0.001 0.000 0.329 38 H C 0.573 175.721 175.328 -0.300 0.000 1.020 38 H CA 0.927 56.542 56.048 -0.722 0.000 1.402 38 H CB 0.792 30.341 29.762 -0.354 0.000 1.379 38 H HN 0.563 nan 8.280 nan 0.000 0.594 39 L N 3.636 124.454 121.223 -0.675 0.000 2.519 39 L HA 0.352 4.692 4.340 0.000 0.000 0.194 39 L C -0.144 176.380 176.870 -0.577 0.000 1.072 39 L CA 0.889 55.447 54.840 -0.470 0.000 0.845 39 L CB 0.359 42.287 42.059 -0.217 0.000 1.138 39 L HN 0.694 nan 8.230 nan 0.000 0.487 40 c N -1.605 116.671 118.600 -0.539 0.000 3.320 40 c HA 0.739 5.309 4.570 0.000 0.000 0.335 40 c C 0.439 174.600 174.090 0.118 0.000 1.430 40 c CA -0.696 55.494 56.329 -0.232 0.000 1.271 40 c CB 0.967 43.393 42.510 -0.139 0.000 1.609 40 c HN 0.556 nan 8.230 nan 0.000 0.457 41 G N -0.328 108.605 108.800 0.221 0.000 2.535 41 G HA2 0.722 4.682 3.960 0.000 0.000 0.303 41 G HA3 0.722 4.682 3.960 0.000 0.000 0.303 41 G C -0.293 174.738 174.900 0.219 0.000 1.237 41 G CA 0.297 45.594 45.100 0.328 0.000 0.986 41 G HN 1.465 nan 8.290 nan 0.000 0.494 42 G N -1.769 107.175 108.800 0.240 0.000 2.601 42 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 42 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 42 G C -1.330 173.713 174.900 0.239 0.000 1.456 42 G CA -0.330 44.892 45.100 0.204 0.000 0.804 42 G HN 0.823 nan 8.290 nan 0.000 0.499 43 S N -0.142 115.700 115.700 0.237 0.000 2.532 43 S HA 0.546 5.016 4.470 0.000 0.000 0.299 43 S C -0.024 174.729 174.600 0.256 0.000 1.105 43 S CA -0.462 57.920 58.200 0.303 0.000 1.018 43 S CB 1.317 64.696 63.200 0.298 0.000 1.021 43 S HN 0.554 nan 8.310 nan 0.000 0.483 44 I N 3.827 124.568 120.570 0.285 0.000 2.529 44 I HA 0.254 4.425 4.170 0.000 0.000 0.284 44 I C 0.901 177.143 176.117 0.208 0.000 1.082 44 I CA 0.148 61.589 61.300 0.234 0.000 1.406 44 I CB 0.571 38.716 38.000 0.241 0.000 1.405 44 I HN 0.741 nan 8.210 nan 0.000 0.548 45 I N 1.856 122.548 120.570 0.203 0.000 4.453 45 I HA 0.582 4.752 4.170 0.000 0.000 0.342 45 I C 0.254 176.494 176.117 0.205 0.000 1.341 45 I CA -0.245 61.146 61.300 0.152 0.000 1.217 45 I CB 0.709 38.779 38.000 0.116 0.000 1.545 45 I HN 0.582 nan 8.210 nan 0.000 0.557 46 G N 0.500 109.482 108.800 0.304 0.000 2.489 46 G HA2 0.162 4.122 3.960 0.000 0.000 0.291 46 G HA3 0.162 4.122 3.960 0.000 0.000 0.291 46 G C -0.567 174.512 174.900 0.299 0.000 1.487 46 G CA -0.442 44.882 45.100 0.374 0.000 0.795 46 G HN 0.042 nan 8.290 nan 0.000 0.513 47 N N -0.564 118.246 118.700 0.184 0.000 2.089 47 N HA -0.225 4.515 4.740 0.000 0.000 0.198 47 N C 1.180 176.564 175.510 -0.209 0.000 1.017 47 N CA 2.179 55.161 53.050 -0.112 0.000 0.880 47 N CB -0.001 38.408 38.487 -0.131 0.000 1.042 47 N HN 0.752 nan 8.380 nan 0.000 0.446 52 I N 4.221 124.958 120.570 0.278 0.000 2.404 52 I HA 0.415 4.585 4.170 0.000 0.000 0.293 52 I C -0.435 175.813 176.117 0.218 0.000 0.992 52 I CA -1.003 60.420 61.300 0.205 0.000 1.149 52 I CB 1.368 39.452 38.000 0.141 0.000 1.315 52 I HN 0.346 nan 8.210 nan 0.000 0.446 53 L N 6.124 127.462 121.223 0.192 0.000 2.322 53 L HA 0.740 5.080 4.340 0.000 0.000 0.279 53 L C -0.001 176.949 176.870 0.133 0.000 1.036 53 L CA 0.531 55.471 54.840 0.167 0.000 0.807 53 L CB 1.787 43.937 42.059 0.152 0.000 1.226 53 L HN 0.787 nan 8.230 nan 0.000 0.433 54 T N 2.402 117.012 114.554 0.092 0.000 2.658 54 T HA 0.721 5.071 4.350 0.000 0.000 0.305 54 T C -1.536 173.143 174.700 -0.034 0.000 1.551 54 T CA -0.027 62.098 62.100 0.042 0.000 0.985 54 T CB 0.648 69.538 68.868 0.036 0.000 1.731 54 T HN 0.894 nan 8.240 nan 0.000 0.486 55 A N 0.585 123.345 122.820 -0.100 0.000 2.340 55 A HA 0.741 5.061 4.320 0.000 0.000 0.268 55 A C 1.486 178.896 177.584 -0.290 0.000 1.100 55 A CA 0.355 52.282 52.037 -0.182 0.000 0.803 55 A CB 0.288 19.182 19.000 -0.176 0.000 1.043 55 A HN 1.282 nan 8.150 nan 0.000 0.488 56 A N 1.078 123.670 122.820 -0.380 0.000 1.929 56 A HA -0.110 4.210 4.320 0.000 0.000 0.216 56 A C 1.784 179.061 177.584 -0.512 0.000 1.176 56 A CA 1.601 53.328 52.037 -0.516 0.000 0.628 56 A CB -0.986 17.483 19.000 -0.885 0.000 0.816 56 A HN 1.103 nan 8.150 nan 0.000 0.444 57 H N -1.468 117.316 119.070 -0.477 0.000 2.543 57 H HA -0.067 4.488 4.556 -0.001 0.000 0.286 57 H C 0.422 175.705 175.328 -0.076 0.000 1.037 57 H CA 1.144 57.099 56.048 -0.154 0.000 1.250 57 H CB -0.932 28.832 29.762 0.004 0.000 1.373 57 H HN 0.322 nan 8.280 nan 0.000 0.580 58 c N 3.093 121.373 118.600 -0.534 0.000 3.585 58 c HA 0.304 4.874 4.570 0.000 0.000 0.575 58 c C 0.106 174.104 174.090 -0.153 0.000 1.068 58 c CA -0.001 56.112 56.329 -0.360 0.000 1.113 58 c CB -2.421 39.887 42.510 -0.336 0.000 1.381 58 c HN 0.501 nan 8.230 nan 0.000 0.635 59 V N 1.765 121.689 119.914 0.017 0.000 2.757 59 V HA -0.064 4.056 4.120 0.000 0.000 0.398 59 V C 0.404 176.508 176.094 0.017 0.000 0.763 59 V CA -0.076 62.230 62.300 0.010 0.000 1.912 59 V CB -0.350 31.475 31.823 0.003 0.000 2.422 59 V HN 0.561 nan 8.190 nan 0.000 0.480 60 E N 2.672 122.881 120.200 0.015 0.000 2.033 60 E HA 0.105 4.455 4.350 0.000 0.000 0.189 60 E C 1.120 177.731 176.600 0.019 0.000 0.979 60 E CA 1.789 58.199 56.400 0.018 0.000 0.802 60 E CB 0.254 29.963 29.700 0.015 0.000 0.763 60 E HN 0.793 nan 8.360 nan 0.000 0.449 61 S N -0.229 115.480 115.700 0.015 0.000 2.472 61 S HA 0.328 4.798 4.470 0.000 0.000 0.303 61 S C -2.108 172.500 174.600 0.014 0.000 1.099 61 S CA -1.763 56.447 58.200 0.016 0.000 1.077 61 S CB 1.364 64.573 63.200 0.013 0.000 1.031 61 S HN -0.010 nan 8.310 nan 0.000 0.487 62 P HA -0.018 nan 4.420 nan 0.000 0.228 62 P C 0.701 178.009 177.300 0.013 0.000 1.151 62 P CA 0.629 63.740 63.100 0.018 0.000 0.770 62 P CB 0.196 31.910 31.700 0.024 0.000 0.786 63 K N 0.631 121.040 120.400 0.014 0.000 2.362 63 K HA -0.038 4.282 4.320 0.000 0.000 0.200 63 K C 1.971 178.570 176.600 -0.001 0.000 1.046 63 K CA 0.712 57.008 56.287 0.015 0.000 0.952 63 K CB -0.822 31.689 32.500 0.019 0.000 0.753 63 K HN 0.309 nan 8.250 nan 0.000 0.466 64 I N -2.002 118.562 120.570 -0.009 0.000 3.578 64 I HA 0.096 4.266 4.170 0.000 0.000 0.295 64 I C -0.199 175.890 176.117 -0.047 0.000 1.280 64 I CA -0.064 61.222 61.300 -0.024 0.000 1.347 64 I CB -0.087 37.904 38.000 -0.015 0.000 1.051 64 I HN -0.171 nan 8.210 nan 0.000 0.460 65 L N 2.646 123.844 121.223 -0.041 0.000 2.312 65 L HA 0.505 4.845 4.340 0.000 0.000 0.281 65 L C -0.078 176.718 176.870 -0.124 0.000 1.070 65 L CA -0.246 54.564 54.840 -0.050 0.000 0.805 65 L CB 1.021 43.073 42.059 -0.011 0.000 1.174 65 L HN 0.177 nan 8.230 nan 0.000 0.434 66 R N 2.436 122.822 120.500 -0.191 0.000 2.532 66 R HA 0.588 4.928 4.340 0.000 0.000 0.297 66 R C -1.365 174.776 176.300 -0.265 0.000 0.984 66 R CA -0.724 55.099 56.100 -0.462 0.000 0.884 66 R CB 2.628 32.308 30.300 -1.033 0.000 1.182 66 R HN 0.306 nan 8.270 nan 0.000 0.442 67 V N 4.043 123.853 119.914 -0.174 0.000 2.435 67 V HA 0.390 4.510 4.120 0.000 0.000 0.290 67 V C -1.010 175.019 176.094 -0.109 0.000 1.030 67 V CA -0.671 61.621 62.300 -0.014 0.000 0.881 67 V CB 1.112 33.010 31.823 0.124 0.000 0.983 67 V HN 0.595 nan 8.190 nan 0.000 0.445 68 Y N 2.694 123.062 120.300 0.113 0.000 2.326 68 Y HA 0.572 5.122 4.550 0.000 0.000 0.331 68 Y C 0.592 176.586 175.900 0.156 0.000 0.962 68 Y CA -0.514 57.647 58.100 0.102 0.000 1.167 68 Y CB 2.038 40.447 38.460 -0.084 0.000 1.148 68 Y HN 0.704 nan 8.280 nan 0.000 0.463 69 S N 0.570 116.481 115.700 0.352 0.000 2.718 69 S HA 0.712 5.182 4.470 0.000 0.000 0.300 69 S C 0.894 175.644 174.600 0.250 0.000 1.117 69 S CA -0.299 58.078 58.200 0.295 0.000 1.002 69 S CB 1.494 64.866 63.200 0.287 0.000 1.092 69 S HN 1.460 nan 8.310 nan 0.000 0.542 70 G N 0.138 109.061 108.800 0.204 0.000 2.203 70 G HA2 -0.186 3.774 3.960 0.000 0.000 0.263 70 G HA3 -0.186 3.774 3.960 0.000 0.000 0.263 70 G C -0.040 174.956 174.900 0.159 0.000 1.012 70 G CA 0.341 45.533 45.100 0.153 0.000 0.749 70 G HN 0.664 nan 8.290 nan 0.000 0.512 71 I N -0.321 120.385 120.570 0.227 0.000 2.440 71 I HA 0.458 4.628 4.170 0.000 0.000 0.294 71 I C 1.145 177.481 176.117 0.365 0.000 0.995 71 I CA -0.645 60.802 61.300 0.245 0.000 1.306 71 I CB 1.385 39.487 38.000 0.170 0.000 1.407 71 I HN 0.098 nan 8.210 nan 0.000 0.501 72 L N 5.830 127.223 121.223 0.284 0.000 2.586 72 L HA 0.377 4.717 4.340 0.000 0.000 0.204 72 L C 0.129 177.225 176.870 0.376 0.000 1.053 72 L CA 0.938 55.938 54.840 0.267 0.000 0.856 72 L CB 0.124 42.256 42.059 0.122 0.000 1.192 72 L HN 0.622 nan 8.230 nan 0.000 0.484 73 N N -0.430 118.408 118.700 0.229 0.000 2.321 73 N HA 0.241 4.981 4.740 0.000 0.000 0.299 73 N C 0.045 175.554 175.510 -0.001 0.000 1.048 73 N CA -0.608 52.541 53.050 0.165 0.000 0.836 73 N CB 1.449 39.987 38.487 0.085 0.000 1.269 73 N HN 0.044 nan 8.380 nan 0.000 0.486 74 Q N 0.402 120.135 119.800 -0.113 0.000 2.135 74 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 74 Q C 1.312 177.211 176.000 -0.167 0.000 0.981 74 Q CA 1.341 56.981 55.803 -0.272 0.000 0.856 74 Q CB -0.313 28.255 28.738 -0.283 0.000 0.902 74 Q HN 0.729 nan 8.270 nan 0.000 0.425 75 S N 0.343 115.992 115.700 -0.084 0.000 2.641 75 S HA -0.069 4.401 4.470 0.000 0.000 0.239 75 S C 1.279 175.842 174.600 -0.062 0.000 0.972 75 S CA 0.493 58.656 58.200 -0.061 0.000 0.954 75 S CB -0.120 63.064 63.200 -0.027 0.000 0.767 75 S HN 0.357 nan 8.310 nan 0.000 0.539 76 E N 0.459 120.609 120.200 -0.084 0.000 2.299 76 E HA 0.196 4.546 4.350 0.000 0.000 0.193 76 E C -0.035 176.502 176.600 -0.105 0.000 0.998 76 E CA 0.251 56.612 56.400 -0.065 0.000 0.851 76 E CB 0.095 29.769 29.700 -0.042 0.000 0.795 76 E HN 0.600 nan 8.360 nan 0.000 0.492 77 I N 1.567 122.017 120.570 -0.199 0.000 2.304 77 I HA 0.263 4.433 4.170 0.000 0.000 0.291 77 I C -0.042 175.985 176.117 -0.150 0.000 1.018 77 I CA -0.487 60.639 61.300 -0.290 0.000 1.260 77 I CB 1.168 38.773 38.000 -0.659 0.000 1.390 77 I HN -0.047 nan 8.210 nan 0.000 0.475 78 A N 4.617 127.400 122.820 -0.062 0.000 2.483 78 A HA 0.495 4.815 4.320 0.000 0.000 0.286 78 A C 0.666 178.274 177.584 0.039 0.000 1.207 78 A CA -0.494 51.535 52.037 -0.013 0.000 0.764 78 A CB 1.224 20.222 19.000 -0.004 0.000 1.341 78 A HN 0.610 nan 8.150 nan 0.000 0.428 79 E N 0.591 120.819 120.200 0.046 0.000 2.160 79 E HA -0.159 4.191 4.350 0.000 0.000 0.195 79 E C 0.098 176.754 176.600 0.093 0.000 0.991 79 E CA 1.634 58.080 56.400 0.076 0.000 0.810 79 E CB -0.064 29.668 29.700 0.052 0.000 0.742 79 E HN 0.629 nan 8.360 nan 0.000 0.466 80 D N 0.469 120.905 120.400 0.061 0.000 2.494 80 D HA 0.083 4.723 4.640 0.000 0.000 0.217 80 D C -0.724 175.606 176.300 0.050 0.000 1.153 80 D CA -0.344 53.683 54.000 0.045 0.000 0.954 80 D CB 0.256 41.068 40.800 0.019 0.000 1.034 80 D HN 0.038 nan 8.370 nan 0.000 0.518 81 S N 0.933 116.650 115.700 0.029 0.000 2.600 81 S HA 0.887 5.357 4.470 0.000 0.000 0.300 81 S C -0.510 174.003 174.600 -0.145 0.000 1.087 81 S CA -0.915 57.175 58.200 -0.183 0.000 0.965 81 S CB 1.520 64.580 63.200 -0.232 0.000 1.089 81 S HN 0.502 nan 8.310 nan 0.000 0.496 82 F N -2.100 117.604 119.950 -0.410 0.000 2.725 82 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 82 F C -2.168 173.313 175.800 -0.530 0.000 1.132 82 F CA -2.074 55.545 58.000 -0.634 0.000 0.957 82 F CB 0.256 38.621 39.000 -1.060 0.000 1.286 82 F HN 0.476 nan 8.300 nan 0.000 0.440 83 F N 2.098 122.049 119.950 0.003 0.000 2.420 83 F HA 0.631 5.158 4.527 -0.001 0.000 0.352 83 F C 1.141 177.019 175.800 0.130 0.000 1.108 83 F CA -0.221 57.779 58.000 0.001 0.000 1.162 83 F CB 1.370 40.353 39.000 -0.029 0.000 1.118 83 F HN 0.860 nan 8.300 nan 0.000 0.510 84 G N 2.225 111.178 108.800 0.254 0.000 2.503 84 G HA2 0.416 4.376 3.960 0.000 0.000 0.257 84 G HA3 0.416 4.376 3.960 0.000 0.000 0.257 84 G C -0.948 174.027 174.900 0.126 0.000 1.214 84 G CA -0.515 44.717 45.100 0.220 0.000 0.839 84 G HN 0.461 nan 8.290 nan 0.000 0.559 85 V N 2.083 122.044 119.914 0.079 0.000 2.333 85 V HA 0.135 4.255 4.120 0.000 0.000 0.274 85 V C 1.230 177.333 176.094 0.015 0.000 1.028 85 V CA -0.201 62.120 62.300 0.035 0.000 0.851 85 V CB 0.966 32.808 31.823 0.031 0.000 1.000 85 V HN 1.025 nan 8.190 nan 0.000 0.456 86 Q N 3.898 123.688 119.800 -0.017 0.000 2.123 86 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 86 Q C 0.720 176.714 176.000 -0.010 0.000 0.966 86 Q CA 1.333 57.121 55.803 -0.024 0.000 0.845 86 Q CB 0.494 29.193 28.738 -0.065 0.000 0.907 86 Q HN 0.812 nan 8.270 nan 0.000 0.439 87 E N -0.419 119.778 120.200 -0.005 0.000 2.366 87 E HA 0.366 4.716 4.350 0.000 0.000 0.278 87 E C -1.590 175.050 176.600 0.066 0.000 0.923 87 E CA -0.521 55.898 56.400 0.032 0.000 0.761 87 E CB 1.576 31.301 29.700 0.042 0.000 1.231 87 E HN 0.208 nan 8.360 nan 0.000 0.443 88 I N 5.288 125.904 120.570 0.077 0.000 2.359 88 I HA 0.343 4.513 4.170 0.000 0.000 0.284 88 I C -0.443 175.747 176.117 0.122 0.000 1.018 88 I CA -0.509 60.847 61.300 0.093 0.000 1.173 88 I CB 0.921 38.961 38.000 0.066 0.000 1.326 88 I HN 0.373 nan 8.210 nan 0.000 0.462 89 I N 7.365 128.037 120.570 0.169 0.000 2.330 89 I HA 0.421 4.591 4.170 0.000 0.000 0.289 89 I C -0.093 176.192 176.117 0.279 0.000 1.001 89 I CA -0.395 61.028 61.300 0.204 0.000 1.193 89 I CB 1.208 39.319 38.000 0.187 0.000 1.345 89 I HN 0.398 nan 8.210 nan 0.000 0.461 90 I N 4.930 125.648 120.570 0.246 0.000 2.460 90 I HA 0.241 4.411 4.170 0.000 0.000 0.298 90 I C 0.517 176.812 176.117 0.297 0.000 0.989 90 I CA -0.805 60.625 61.300 0.217 0.000 1.173 90 I CB 1.376 39.456 38.000 0.133 0.000 1.338 90 I HN 0.521 nan 8.210 nan 0.000 0.456 91 H N 6.360 125.449 119.070 0.033 0.000 3.004 91 H HA -0.064 4.492 4.556 0.000 0.000 0.316 91 H C 0.739 176.099 175.328 0.053 0.000 1.014 91 H CA 0.514 56.495 56.048 -0.112 0.000 1.454 91 H CB 0.850 30.296 29.762 -0.527 0.000 1.472 91 H HN 0.708 nan 8.280 nan 0.000 0.571 92 D N 3.066 123.543 120.400 0.128 0.000 2.354 92 D HA -0.190 4.450 4.640 0.000 0.000 0.216 92 D C 0.679 177.041 176.300 0.104 0.000 0.970 92 D CA 1.065 55.142 54.000 0.128 0.000 0.905 92 D CB 0.154 41.001 40.800 0.079 0.000 0.903 92 D HN 0.609 nan 8.370 nan 0.000 0.508 93 Q N -1.064 118.830 119.800 0.157 0.000 2.282 93 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 93 Q C -0.275 175.592 176.000 -0.221 0.000 0.878 93 Q CA -0.488 55.174 55.803 -0.235 0.000 0.944 93 Q CB 0.285 28.515 28.738 -0.847 0.000 1.100 93 Q HN 0.335 nan 8.270 nan 0.000 0.509 94 Y N 1.171 121.421 120.300 -0.084 0.000 2.497 94 Y HA -0.076 4.474 4.550 0.000 0.000 0.334 94 Y C 0.567 176.458 175.900 -0.015 0.000 1.199 94 Y CA 0.863 58.955 58.100 -0.013 0.000 1.425 94 Y CB 0.514 38.989 38.460 0.025 0.000 1.291 94 Y HN -0.167 nan 8.280 nan 0.000 0.562 95 K N 3.014 122.720 120.400 -1.156 0.000 2.890 95 K HA 0.298 4.618 4.320 0.000 0.000 0.202 95 K C -1.092 174.891 176.600 -1.027 0.000 1.592 95 K CA -0.187 55.584 56.287 -0.860 0.000 1.197 95 K CB 0.516 32.784 32.500 -0.386 0.000 1.913 95 K HN 0.433 nan 8.250 nan 0.000 0.550 96 M N 0.425 119.586 119.600 -0.732 0.000 2.457 96 M HA 0.414 4.894 4.480 0.000 0.000 0.300 96 M C 0.417 176.671 176.300 -0.076 0.000 1.141 96 M CA -0.502 54.588 55.300 -0.350 0.000 0.901 96 M CB 1.306 33.763 32.600 -0.238 0.000 1.687 96 M HN 0.246 nan 8.290 nan 0.000 0.449 97 A N 1.923 124.816 122.820 0.121 0.000 1.948 97 A HA -0.139 4.181 4.320 0.000 0.000 0.220 97 A C 1.435 178.929 177.584 -0.149 0.000 1.177 97 A CA 1.782 53.895 52.037 0.126 0.000 0.636 97 A CB -0.521 18.384 19.000 -0.158 0.000 0.815 97 A HN 0.905 nan 8.150 nan 0.000 0.449 98 E N -0.114 119.778 120.200 -0.512 0.000 2.512 98 E HA 0.046 4.396 4.350 0.000 0.000 0.195 98 E C 0.972 177.407 176.600 -0.274 0.000 1.083 98 E CA 0.526 56.419 56.400 -0.845 0.000 0.873 98 E CB 0.015 29.084 29.700 -1.050 0.000 0.897 98 E HN 0.503 nan 8.360 nan 0.000 0.514 99 S N -0.448 115.188 115.700 -0.106 0.000 2.578 99 S HA 0.318 4.788 4.470 0.000 0.000 0.228 99 S C 0.505 175.151 174.600 0.077 0.000 1.022 99 S CA 0.231 58.424 58.200 -0.013 0.000 0.967 99 S CB 1.303 64.475 63.200 -0.047 0.000 0.914 99 S HN 0.472 nan 8.310 nan 0.000 0.515 100 G N 0.424 109.288 108.800 0.107 0.000 2.498 100 G HA2 -0.033 3.927 3.960 0.000 0.000 0.651 100 G HA3 -0.033 3.927 3.960 0.000 0.000 0.651 100 G C -0.532 174.476 174.900 0.179 0.000 1.284 100 G CA -0.474 44.660 45.100 0.055 0.000 0.950 100 G HN 0.281 nan 8.290 nan 0.000 0.511 101 Y N -1.834 118.460 120.300 -0.010 0.000 4.324 101 Y HA -0.198 4.353 4.550 0.001 0.000 0.224 101 Y C 1.098 176.893 175.900 -0.175 0.000 1.113 101 Y CA 1.347 59.317 58.100 -0.217 0.000 1.887 101 Y CB -1.300 37.003 38.460 -0.262 0.000 1.602 101 Y HN 0.807 nan 8.280 nan 0.000 0.654 102 D N 1.618 121.999 120.400 -0.033 0.000 2.608 102 D HA 0.378 5.018 4.640 0.000 0.000 0.224 102 D C -0.118 176.013 176.300 -0.282 0.000 1.123 102 D CA 0.338 54.252 54.000 -0.144 0.000 1.030 102 D CB -0.347 40.498 40.800 0.074 0.000 1.093 102 D HN 0.463 nan 8.370 nan 0.000 0.497 103 I N 0.839 121.169 120.570 -0.401 0.000 2.722 103 I HA 0.693 4.863 4.170 0.000 0.000 0.295 103 I C -1.696 174.270 176.117 -0.252 0.000 1.161 103 I CA -0.676 60.397 61.300 -0.379 0.000 1.032 103 I CB 1.751 39.346 38.000 -0.674 0.000 1.244 103 I HN 0.240 nan 8.210 nan 0.000 0.421 104 A N 7.113 129.899 122.820 -0.056 0.000 2.594 104 A HA 0.790 5.110 4.320 0.000 0.000 0.295 104 A C -2.094 175.625 177.584 0.224 0.000 1.071 104 A CA -0.531 51.570 52.037 0.107 0.000 0.685 104 A CB 1.732 20.732 19.000 0.001 0.000 1.285 104 A HN 0.634 nan 8.150 nan 0.000 0.405 105 L N 1.145 122.551 121.223 0.306 0.000 2.342 105 L HA 0.650 4.990 4.340 0.000 0.000 0.271 105 L C -1.029 175.997 176.870 0.260 0.000 1.008 105 L CA -0.644 54.364 54.840 0.280 0.000 0.818 105 L CB 1.869 44.064 42.059 0.227 0.000 1.296 105 L HN 0.630 nan 8.230 nan 0.000 0.427 106 L N 3.077 124.461 121.223 0.269 0.000 2.356 106 L HA 0.488 4.828 4.340 0.000 0.000 0.277 106 L C -0.442 176.519 176.870 0.151 0.000 0.996 106 L CA -0.567 54.380 54.840 0.178 0.000 0.822 106 L CB 1.984 44.111 42.059 0.113 0.000 1.256 106 L HN 0.483 nan 8.230 nan 0.000 0.413 107 K N 4.515 124.916 120.400 0.002 0.000 2.263 107 K HA 0.516 4.836 4.320 0.000 0.000 0.272 107 K C -0.685 175.762 176.600 -0.255 0.000 1.033 107 K CA -0.573 55.490 56.287 -0.373 0.000 0.884 107 K CB 0.871 33.095 32.500 -0.460 0.000 1.107 107 K HN 0.535 nan 8.250 nan 0.000 0.460 108 L N 3.915 124.961 121.223 -0.296 0.000 2.439 108 L HA 0.090 4.430 4.340 0.000 0.000 0.269 108 L C 1.432 178.219 176.870 -0.138 0.000 1.179 108 L CA -0.078 54.666 54.840 -0.161 0.000 0.828 108 L CB 0.720 42.660 42.059 -0.198 0.000 1.106 108 L HN 0.791 nan 8.230 nan 0.000 0.467 109 E N 0.372 120.554 120.200 -0.030 0.000 2.110 109 E HA -0.110 4.240 4.350 0.000 0.000 0.193 109 E C 0.372 176.957 176.600 -0.027 0.000 0.988 109 E CA 1.417 57.802 56.400 -0.026 0.000 0.804 109 E CB 0.141 29.848 29.700 0.011 0.000 0.745 109 E HN 0.801 nan 8.360 nan 0.000 0.458 110 T N -1.994 112.585 114.554 0.041 0.000 2.924 110 T HA 0.339 4.689 4.350 0.000 0.000 0.291 110 T C 0.024 174.729 174.700 0.008 0.000 1.045 110 T CA -0.984 61.145 62.100 0.048 0.000 1.015 110 T CB 2.003 70.937 68.868 0.110 0.000 1.103 110 T HN -0.285 nan 8.240 nan 0.000 0.496 111 T N 1.754 116.284 114.554 -0.039 0.000 2.926 111 T HA 0.372 4.722 4.350 0.000 0.000 0.307 111 T C 0.110 174.751 174.700 -0.099 0.000 1.059 111 T CA -0.348 61.678 62.100 -0.122 0.000 1.122 111 T CB 0.513 69.312 68.868 -0.114 0.000 0.972 111 T HN 0.564 nan 8.240 nan 0.000 0.545 112 V N 4.339 124.071 119.914 -0.303 0.000 2.407 112 V HA 0.253 4.373 4.120 0.000 0.000 0.278 112 V C -0.042 175.849 176.094 -0.338 0.000 1.037 112 V CA -1.069 61.029 62.300 -0.337 0.000 0.900 112 V CB 1.073 32.588 31.823 -0.514 0.000 0.983 112 V HN 0.913 nan 8.190 nan 0.000 0.459 113 N N 4.801 123.441 118.700 -0.101 0.000 2.437 113 N HA 0.299 5.039 4.740 0.000 0.000 0.243 113 N C -0.969 174.534 175.510 -0.011 0.000 1.041 113 N CA -0.579 52.406 53.050 -0.109 0.000 0.940 113 N CB 0.169 38.661 38.487 0.008 0.000 1.133 113 N HN 0.428 nan 8.380 nan 0.000 0.506 114 Y N 0.898 121.229 120.300 0.051 0.000 2.597 114 Y HA 0.261 4.811 4.550 0.001 0.000 0.336 114 Y C 1.546 177.477 175.900 0.053 0.000 1.216 114 Y CA -0.433 57.699 58.100 0.054 0.000 1.463 114 Y CB 0.181 38.670 38.460 0.049 0.000 1.303 114 Y HN 0.672 nan 8.280 nan 0.000 0.576 115 T N -2.687 112.008 114.554 0.236 0.000 2.681 115 T HA 0.251 4.601 4.350 0.000 0.000 0.296 115 T C 0.362 175.120 174.700 0.097 0.000 1.157 115 T CA -0.864 61.317 62.100 0.136 0.000 1.025 115 T CB 1.268 70.200 68.868 0.107 0.000 1.441 115 T HN 0.402 nan 8.240 nan 0.000 0.504 116 D N 0.869 121.305 120.400 0.060 0.000 2.309 116 D HA -0.046 4.594 4.640 0.000 0.000 0.212 116 D C 1.891 178.200 176.300 0.015 0.000 0.968 116 D CA 1.687 55.705 54.000 0.028 0.000 0.882 116 D CB -0.036 40.772 40.800 0.014 0.000 0.918 116 D HN 0.638 nan 8.370 nan 0.000 0.503 117 S N -0.656 115.068 115.700 0.040 0.000 2.524 117 S HA 0.040 4.510 4.470 0.000 0.000 0.215 117 S C 0.584 175.221 174.600 0.061 0.000 0.986 117 S CA -0.467 57.752 58.200 0.033 0.000 0.911 117 S CB 0.303 63.533 63.200 0.050 0.000 0.805 117 S HN 0.265 nan 8.310 nan 0.000 0.501 118 Q N 1.057 120.919 119.800 0.104 0.000 2.406 118 Q HA 0.573 4.913 4.340 0.000 0.000 0.244 118 Q C -0.987 175.123 176.000 0.184 0.000 0.884 118 Q CA -0.896 55.000 55.803 0.155 0.000 0.813 118 Q CB 1.575 30.439 28.738 0.210 0.000 1.368 118 Q HN 0.511 nan 8.270 nan 0.000 0.439 122 I N 0.401 120.903 120.570 -0.113 0.000 2.465 122 I HA 0.378 4.549 4.170 0.000 0.000 0.291 122 I C -0.109 175.862 176.117 -0.242 0.000 1.014 122 I CA -0.412 60.671 61.300 -0.362 0.000 1.093 122 I CB 1.930 39.387 38.000 -0.904 0.000 1.267 122 I HN 0.400 nan 8.210 nan 0.000 0.431 123 S N 7.322 122.861 115.700 -0.268 0.000 2.552 123 S HA 0.234 4.704 4.470 0.000 0.000 0.289 123 S C -0.063 174.478 174.600 -0.098 0.000 1.304 123 S CA -0.350 57.726 58.200 -0.206 0.000 1.063 123 S CB 0.230 63.205 63.200 -0.375 0.000 0.848 123 S HN 0.412 nan 8.310 nan 0.000 0.499 124 L N 5.163 126.394 121.223 0.013 0.000 2.397 124 L HA 0.304 4.644 4.340 0.000 0.000 0.271 124 L C -1.650 175.354 176.870 0.223 0.000 1.148 124 L CA -1.963 52.931 54.840 0.089 0.000 0.825 124 L CB 0.116 42.216 42.059 0.069 0.000 1.117 124 L HN 0.398 nan 8.230 nan 0.000 0.456 125 P HA -0.030 nan 4.420 nan 0.000 0.269 125 P C -0.554 176.771 177.300 0.041 0.000 1.215 125 P CA -0.258 62.914 63.100 0.119 0.000 0.780 125 P CB 0.989 32.693 31.700 0.006 0.000 0.898 126 S N 1.378 117.047 115.700 -0.052 0.000 2.528 126 S HA 0.085 4.555 4.470 0.000 0.000 0.277 126 S C 1.327 175.910 174.600 -0.029 0.000 1.297 126 S CA -0.481 57.708 58.200 -0.018 0.000 1.052 126 S CB -0.021 63.161 63.200 -0.030 0.000 0.917 126 S HN 0.279 nan 8.310 nan 0.000 0.492 127 K N 3.441 123.838 120.400 -0.004 0.000 2.211 127 K HA -0.095 4.225 4.320 0.000 0.000 0.204 127 K C 1.949 178.538 176.600 -0.019 0.000 1.047 127 K CA 1.259 57.543 56.287 -0.006 0.000 0.935 127 K CB -0.417 32.086 32.500 0.005 0.000 0.728 127 K HN 0.803 nan 8.250 nan 0.000 0.452 128 G N 0.804 109.591 108.800 -0.022 0.000 2.708 128 G HA2 -0.163 3.797 3.960 0.000 0.000 0.210 128 G HA3 -0.163 3.797 3.960 0.000 0.000 0.210 128 G C 0.399 175.275 174.900 -0.041 0.000 1.141 128 G CA 0.500 45.584 45.100 -0.026 0.000 0.788 128 G HN 0.184 nan 8.290 nan 0.000 0.531 129 D N -0.290 120.076 120.400 -0.056 0.000 2.559 129 D HA 0.170 4.811 4.640 0.000 0.000 0.234 129 D C 1.219 177.483 176.300 -0.061 0.000 1.226 129 D CA -0.239 53.716 54.000 -0.075 0.000 0.830 129 D CB 0.416 41.138 40.800 -0.129 0.000 1.028 129 D HN 0.230 nan 8.370 nan 0.000 0.492 135 D N 2.195 122.609 120.400 0.024 0.000 2.639 135 D HA 0.427 5.067 4.640 0.000 0.000 0.233 135 D C -0.693 175.757 176.300 0.249 0.000 1.161 135 D CA -0.217 53.845 54.000 0.103 0.000 1.003 135 D CB -0.410 40.436 40.800 0.076 0.000 1.034 135 D HN 0.399 nan 8.370 nan 0.000 0.514 136 c N 2.341 121.025 118.600 0.140 0.000 2.358 136 c HA 0.638 5.208 4.570 0.000 0.000 0.342 136 c C -0.535 173.617 174.090 0.104 0.000 1.234 136 c CA -0.832 55.624 56.329 0.212 0.000 1.969 136 c CB -0.308 42.209 42.510 0.012 0.000 2.346 136 c HN 0.519 nan 8.230 nan 0.000 0.525 137 W N 1.129 122.532 121.300 0.171 0.000 2.883 137 W HA 0.618 5.294 4.660 0.027 0.000 0.335 137 W C -0.545 175.879 176.519 -0.159 0.000 1.083 137 W CA -0.638 56.724 57.345 0.028 0.000 1.233 137 W CB 1.298 30.810 29.460 0.086 0.000 1.412 137 W HN 0.449 nan 8.180 nan 0.000 0.490 138 V N 4.233 124.156 119.914 0.013 0.000 2.398 138 V HA 0.773 4.893 4.120 0.000 0.000 0.286 138 V C -0.156 175.843 176.094 -0.159 0.000 1.026 138 V CA -0.222 62.050 62.300 -0.047 0.000 0.868 138 V CB 1.123 32.976 31.823 0.050 0.000 0.982 138 V HN 0.608 nan 8.190 nan 0.000 0.443 139 T N 3.033 117.405 114.554 -0.304 0.000 2.930 139 T HA 0.999 5.349 4.350 0.000 0.000 0.290 139 T C -0.066 174.437 174.700 -0.327 0.000 1.052 139 T CA -0.211 61.596 62.100 -0.488 0.000 1.017 139 T CB 1.841 70.132 68.868 -0.961 0.000 1.137 139 T HN 1.682 nan 8.240 nan 0.000 0.511 140 G N -0.725 107.824 108.800 -0.418 0.000 2.321 140 G HA2 0.329 4.289 3.960 0.000 0.000 0.298 140 G HA3 0.329 4.289 3.960 0.000 0.000 0.298 140 G C -1.207 173.480 174.900 -0.355 0.000 1.385 140 G CA -0.798 44.116 45.100 -0.310 0.000 0.856 140 G HN 0.677 nan 8.290 nan 0.000 0.584 141 W N 0.988 122.243 121.300 -0.075 0.000 2.991 141 W HA 0.391 5.059 4.660 0.012 0.000 0.391 141 W C 1.095 177.603 176.519 -0.018 0.000 1.054 141 W CA -0.020 57.254 57.345 -0.119 0.000 1.856 141 W CB 0.962 30.214 29.460 -0.346 0.000 1.132 141 W HN 0.836 nan 8.180 nan 0.000 0.601 142 G N 0.103 109.045 108.800 0.236 0.000 2.588 142 G HA2 0.137 4.097 3.960 0.000 0.000 0.278 142 G HA3 0.137 4.097 3.960 0.000 0.000 0.278 142 G C -0.593 174.499 174.900 0.321 0.000 1.307 142 G CA -0.348 44.909 45.100 0.260 0.000 1.016 142 G HN -0.118 nan 8.290 nan 0.000 0.503 143 Y N -0.816 119.540 120.300 0.092 0.000 2.812 143 Y HA 0.013 4.561 4.550 -0.004 0.000 0.348 143 Y C 2.058 177.990 175.900 0.053 0.000 1.274 143 Y CA 0.290 58.429 58.100 0.067 0.000 1.489 143 Y CB 0.378 38.873 38.460 0.059 0.000 1.348 143 Y HN 0.460 nan 8.280 nan 0.000 0.646 144 R N 0.479 121.081 120.500 0.171 0.000 2.334 144 R HA 0.145 4.485 4.340 0.000 0.000 0.212 144 R C -0.289 176.068 176.300 0.095 0.000 0.897 144 R CA 0.204 56.365 56.100 0.102 0.000 1.056 144 R CB 0.380 30.711 30.300 0.052 0.000 1.046 144 R HN 0.618 nan 8.270 nan 0.000 0.513 145 K N -1.302 119.173 120.400 0.124 0.000 2.625 145 K HA 0.069 4.389 4.320 0.000 0.000 0.284 145 K C -0.059 176.650 176.600 0.181 0.000 0.984 145 K CA -0.859 55.493 56.287 0.109 0.000 0.865 145 K CB 0.776 33.307 32.500 0.052 0.000 1.468 145 K HN -0.231 nan 8.250 nan 0.000 0.407 146 L N 1.564 122.883 121.223 0.160 0.000 2.040 146 L HA -0.221 4.120 4.340 0.000 0.000 0.228 146 L C 0.646 177.689 176.870 0.290 0.000 1.092 146 L CA 2.261 57.221 54.840 0.200 0.000 0.805 146 L CB -0.776 41.354 42.059 0.119 0.000 0.905 146 L HN 0.853 nan 8.230 nan 0.000 0.443 147 R N -0.495 120.087 120.500 0.136 0.000 2.295 147 R HA 0.573 4.913 4.340 0.000 0.000 0.324 147 R C -0.675 175.529 176.300 -0.160 0.000 0.968 147 R CA -0.354 55.777 56.100 0.051 0.000 0.837 147 R CB 1.688 32.007 30.300 0.030 0.000 1.133 147 R HN 0.286 nan 8.270 nan 0.000 0.450 148 D N 1.449 121.513 120.400 -0.561 0.000 4.216 148 D HA 0.304 4.944 4.640 0.000 0.000 0.363 148 D C -1.300 174.396 176.300 -1.006 0.000 1.625 148 D CA -0.467 53.134 54.000 -0.665 0.000 0.968 148 D CB 0.856 41.367 40.800 -0.482 0.000 1.502 148 D HN 0.549 nan 8.370 nan 0.000 0.617 152 Q N 3.175 123.081 119.800 0.176 0.000 2.261 152 Q HA 0.291 4.631 4.340 0.000 0.000 0.252 152 Q C 0.811 176.935 176.000 0.207 0.000 0.915 152 Q CA -0.180 55.718 55.803 0.160 0.000 0.915 152 Q CB 1.444 30.275 28.738 0.156 0.000 1.204 152 Q HN 0.637 nan 8.270 nan 0.000 0.421 153 N N 1.446 120.228 118.700 0.137 0.000 2.106 153 N HA -0.095 4.645 4.740 0.000 0.000 0.188 153 N C -0.329 175.327 175.510 0.243 0.000 1.029 153 N CA 1.124 54.246 53.050 0.120 0.000 0.848 153 N CB 0.370 38.895 38.487 0.064 0.000 1.007 153 N HN 0.399 nan 8.380 nan 0.000 0.423 154 T N 1.585 116.262 114.554 0.206 0.000 2.771 154 T HA 0.245 4.595 4.350 0.000 0.000 0.291 154 T C -0.262 174.500 174.700 0.103 0.000 0.954 154 T CA -0.664 61.548 62.100 0.185 0.000 1.045 154 T CB 1.018 69.940 68.868 0.090 0.000 0.917 154 T HN 0.174 nan 8.240 nan 0.000 0.484 155 L N 4.704 125.904 121.223 -0.038 0.000 2.628 155 L HA 0.039 4.379 4.340 0.000 0.000 0.274 155 L C 0.220 176.881 176.870 -0.348 0.000 1.209 155 L CA 0.740 55.181 54.840 -0.664 0.000 0.930 155 L CB 0.126 41.763 42.059 -0.705 0.000 1.183 155 L HN 0.503 nan 8.230 nan 0.000 0.492 156 Q N 5.491 125.074 119.800 -0.362 0.000 2.214 156 Q HA 0.491 4.831 4.340 0.000 0.000 0.251 156 Q C -0.727 175.156 176.000 -0.195 0.000 0.936 156 Q CA -0.492 55.211 55.803 -0.167 0.000 0.894 156 Q CB 1.839 30.529 28.738 -0.080 0.000 1.252 156 Q HN 0.701 nan 8.270 nan 0.000 0.448 157 K N -1.170 119.208 120.400 -0.037 0.000 2.502 157 K HA 0.901 5.221 4.320 0.000 0.000 0.257 157 K C -1.662 175.084 176.600 0.243 0.000 0.938 157 K CA -1.028 55.272 56.287 0.021 0.000 0.819 157 K CB 2.130 34.720 32.500 0.151 0.000 1.333 157 K HN 0.491 nan 8.250 nan 0.000 0.434 158 A N 1.953 124.949 122.820 0.293 0.000 2.513 158 A HA 0.409 4.729 4.320 0.000 0.000 0.296 158 A C -1.608 175.882 177.584 -0.156 0.000 1.052 158 A CA -0.880 51.248 52.037 0.152 0.000 0.714 158 A CB 1.667 20.704 19.000 0.062 0.000 1.279 158 A HN 0.795 nan 8.150 nan 0.000 0.397 159 K N 2.721 122.656 120.400 -0.775 0.000 2.349 159 K HA 0.506 4.826 4.320 0.000 0.000 0.288 159 K C -0.787 175.526 176.600 -0.478 0.000 1.058 159 K CA 0.102 55.669 56.287 -1.200 0.000 0.953 159 K CB 0.205 31.813 32.500 -1.487 0.000 0.997 159 K HN 0.494 nan 8.250 nan 0.000 0.477 160 I N 6.877 127.188 120.570 -0.432 0.000 2.582 160 I HA 0.372 4.542 4.170 0.000 0.000 0.292 160 I C -2.396 173.465 176.117 -0.425 0.000 1.066 160 I CA -2.629 58.411 61.300 -0.432 0.000 1.053 160 I CB 1.547 39.364 38.000 -0.305 0.000 1.241 160 I HN 0.673 nan 8.210 nan 0.000 0.421 161 P HA 0.311 nan 4.420 nan 0.000 0.288 161 P C -0.730 176.404 177.300 -0.277 0.000 1.267 161 P CA -0.657 62.239 63.100 -0.340 0.000 0.815 161 P CB 1.465 32.972 31.700 -0.322 0.000 0.989 162 L N 3.260 124.367 121.223 -0.193 0.000 2.426 162 L HA 0.166 4.506 4.340 0.000 0.000 0.271 162 L C 0.646 177.441 176.870 -0.124 0.000 1.169 162 L CA -0.082 54.663 54.840 -0.159 0.000 0.836 162 L CB 0.457 42.442 42.059 -0.123 0.000 1.112 162 L HN 0.245 nan 8.230 nan 0.000 0.465 163 V N 0.045 119.897 119.914 -0.104 0.000 2.448 163 V HA 0.660 4.780 4.120 0.000 0.000 0.295 163 V C 0.350 176.415 176.094 -0.047 0.000 1.025 163 V CA -0.688 61.571 62.300 -0.069 0.000 0.859 163 V CB 1.107 32.896 31.823 -0.056 0.000 0.988 163 V HN 0.921 nan 8.190 nan 0.000 0.431 164 T N 2.099 116.633 114.554 -0.033 0.000 2.854 164 T HA -0.002 4.348 4.350 0.000 0.000 0.336 164 T C 0.884 175.578 174.700 -0.011 0.000 1.095 164 T CA 1.058 63.145 62.100 -0.021 0.000 1.118 164 T CB -0.096 68.764 68.868 -0.012 0.000 1.025 164 T HN 0.807 nan 8.240 nan 0.000 0.549 165 N N 0.421 119.118 118.700 -0.004 0.000 2.188 165 N HA -0.057 4.684 4.740 0.000 0.000 0.184 165 N C 1.823 177.347 175.510 0.024 0.000 1.018 165 N CA 1.241 54.295 53.050 0.007 0.000 0.858 165 N CB -0.295 38.201 38.487 0.014 0.000 0.989 165 N HN 0.873 nan 8.380 nan 0.000 0.426 166 E N 0.523 120.736 120.200 0.021 0.000 2.077 166 E HA -0.258 4.092 4.350 0.000 0.000 0.193 166 E C 1.561 178.182 176.600 0.034 0.000 0.989 166 E CA 1.076 57.492 56.400 0.028 0.000 0.800 166 E CB 0.058 29.769 29.700 0.018 0.000 0.746 166 E HN 0.306 nan 8.360 nan 0.000 0.452 167 E N 0.236 120.451 120.200 0.025 0.000 2.106 167 E HA -0.165 4.185 4.350 0.000 0.000 0.192 167 E C 1.976 178.609 176.600 0.054 0.000 0.984 167 E CA 1.354 57.772 56.400 0.029 0.000 0.806 167 E CB -0.657 29.050 29.700 0.012 0.000 0.750 167 E HN 0.289 nan 8.360 nan 0.000 0.458 168 c N 0.118 118.751 118.600 0.056 0.000 2.462 168 c HA -0.058 4.512 4.570 0.000 0.000 0.278 168 c C 2.681 176.881 174.090 0.184 0.000 1.253 168 c CA 1.276 57.664 56.329 0.099 0.000 1.713 168 c CB -0.967 41.549 42.510 0.011 0.000 2.049 168 c HN 0.590 nan 8.230 nan 0.000 0.477 169 Q N 1.457 121.334 119.800 0.128 0.000 2.096 169 Q HA -0.267 4.074 4.340 0.000 0.000 0.208 169 Q C 2.135 178.235 176.000 0.167 0.000 0.993 169 Q CA 2.536 58.432 55.803 0.156 0.000 0.862 169 Q CB -0.514 28.285 28.738 0.102 0.000 0.915 169 Q HN 0.753 nan 8.270 nan 0.000 0.416 170 K N -0.873 119.594 120.400 0.112 0.000 2.032 170 K HA -0.177 4.143 4.320 0.000 0.000 0.209 170 K C 1.851 178.492 176.600 0.067 0.000 1.048 170 K CA 1.378 57.711 56.287 0.077 0.000 0.927 170 K CB -0.027 32.502 32.500 0.049 0.000 0.712 170 K HN 0.055 nan 8.250 nan 0.000 0.441 171 R N -0.405 120.143 120.500 0.079 0.000 2.152 171 R HA -0.047 4.293 4.340 0.000 0.000 0.232 171 R C 0.269 176.440 176.300 -0.214 0.000 1.117 171 R CA 1.045 57.115 56.100 -0.051 0.000 0.981 171 R CB -0.500 29.787 30.300 -0.021 0.000 0.870 171 R HN 0.263 nan 8.270 nan 0.000 0.451 172 Y N -1.235 119.123 120.300 0.097 0.000 2.509 172 Y HA 0.381 4.929 4.550 -0.003 0.000 0.341 172 Y C 1.719 177.720 175.900 0.168 0.000 1.038 172 Y CA -0.338 57.876 58.100 0.190 0.000 1.089 172 Y CB 1.315 39.931 38.460 0.260 0.000 1.241 172 Y HN 0.141 nan 8.280 nan 0.000 0.468 173 G N 0.537 109.405 108.800 0.113 0.000 3.279 173 G HA2 -0.372 3.588 3.960 0.000 0.000 0.256 173 G HA3 -0.372 3.588 3.960 0.000 0.000 0.256 173 G C -0.003 174.771 174.900 -0.210 0.000 1.187 173 G CA 1.677 46.733 45.100 -0.074 0.000 0.776 173 G HN 0.754 nan 8.290 nan 0.000 0.749 174 H N -1.254 117.941 119.070 0.208 0.000 2.499 174 H HA 0.623 5.180 4.556 0.002 0.000 0.340 174 H C -0.009 175.420 175.328 0.168 0.000 1.148 174 H CA -0.611 55.546 56.048 0.183 0.000 1.215 174 H CB 1.606 31.569 29.762 0.334 0.000 1.529 174 H HN 0.115 nan 8.280 nan 0.000 0.510 175 K N 3.015 123.544 120.400 0.215 0.000 2.281 175 K HA 0.228 4.548 4.320 0.000 0.000 0.272 175 K C -1.181 175.513 176.600 0.156 0.000 1.048 175 K CA -0.357 56.021 56.287 0.151 0.000 0.898 175 K CB 0.180 32.733 32.500 0.088 0.000 1.128 175 K HN 0.484 nan 8.250 nan 0.000 0.460 176 I N 5.747 126.400 120.570 0.137 0.000 2.281 176 I HA 0.078 4.248 4.170 0.000 0.000 0.293 176 I C 0.892 177.047 176.117 0.063 0.000 1.085 176 I CA -0.263 61.094 61.300 0.094 0.000 1.257 176 I CB -0.097 37.930 38.000 0.046 0.000 1.430 176 I HN 0.808 nan 8.210 nan 0.000 0.489 177 T N 3.038 117.616 114.554 0.040 0.000 2.729 177 T HA 0.113 4.463 4.350 0.000 0.000 0.298 177 T C 1.614 176.313 174.700 -0.000 0.000 1.013 177 T CA -0.076 62.040 62.100 0.026 0.000 0.957 177 T CB 0.590 69.422 68.868 -0.060 0.000 1.130 177 T HN 0.668 nan 8.240 nan 0.000 0.526 178 H N -0.460 118.586 119.070 -0.039 0.000 2.547 178 H HA 0.212 4.768 4.556 -0.000 0.000 0.272 178 H C 1.125 176.404 175.328 -0.081 0.000 0.989 178 H CA 0.463 56.479 56.048 -0.053 0.000 1.214 178 H CB -0.215 29.514 29.762 -0.056 0.000 1.389 178 H HN 0.622 nan 8.280 nan 0.000 0.577 179 K N 0.438 120.499 120.400 -0.566 0.000 2.505 179 K HA 0.215 4.535 4.320 0.000 0.000 0.192 179 K C 0.130 176.640 176.600 -0.150 0.000 1.025 179 K CA 0.081 56.109 56.287 -0.433 0.000 1.086 179 K CB 0.350 32.479 32.500 -0.618 0.000 0.840 179 K HN 0.278 nan 8.250 nan 0.000 0.514 180 M N 0.846 120.383 119.600 -0.105 0.000 2.716 180 M HA 0.441 4.921 4.480 0.000 0.000 0.307 180 M C -1.079 175.198 176.300 -0.037 0.000 1.223 180 M CA -1.330 53.943 55.300 -0.045 0.000 0.871 180 M CB 2.108 34.682 32.600 -0.043 0.000 1.739 180 M HN -0.124 nan 8.290 nan 0.000 0.475 181 I N -1.166 119.386 120.570 -0.030 0.000 2.644 181 I HA 0.586 4.756 4.170 0.000 0.000 0.291 181 I C -1.333 174.761 176.117 -0.039 0.000 1.180 181 I CA -0.682 60.595 61.300 -0.038 0.000 1.040 181 I CB 1.335 39.313 38.000 -0.038 0.000 1.255 181 I HN 0.576 nan 8.210 nan 0.000 0.422 182 c N 4.160 122.719 118.600 -0.068 0.000 2.391 182 c HA 1.002 5.572 4.570 0.000 0.000 0.339 182 c C 0.453 174.494 174.090 -0.081 0.000 1.205 182 c CA -0.382 55.909 56.329 -0.063 0.000 1.937 182 c CB 0.783 43.231 42.510 -0.103 0.000 2.341 182 c HN 1.090 nan 8.230 nan 0.000 0.516 183 A N 1.679 124.464 122.820 -0.058 0.000 2.408 183 A HA 0.742 5.062 4.320 0.000 0.000 0.295 183 A C -1.648 175.876 177.584 -0.101 0.000 1.040 183 A CA -0.328 51.618 52.037 -0.150 0.000 0.707 183 A CB 0.584 19.396 19.000 -0.312 0.000 1.235 183 A HN 0.763 nan 8.150 nan 0.000 0.418 184 Y N 1.476 121.765 120.300 -0.019 0.000 2.361 184 Y HA 0.414 4.966 4.550 0.005 0.000 0.332 184 Y C 1.720 177.611 175.900 -0.014 0.000 1.101 184 Y CA -0.685 57.401 58.100 -0.023 0.000 1.137 184 Y CB 1.360 39.803 38.460 -0.028 0.000 1.207 184 Y HN 0.835 nan 8.280 nan 0.000 0.463 185 R N 1.714 122.312 120.500 0.163 0.000 2.119 185 R HA -0.195 4.146 4.340 0.000 0.000 0.246 185 R C 1.492 177.837 176.300 0.075 0.000 1.146 185 R CA 2.274 58.425 56.100 0.086 0.000 0.962 185 R CB -0.011 30.330 30.300 0.069 0.000 0.863 185 R HN 0.924 nan 8.270 nan 0.000 0.442 186 E N -0.369 119.884 120.200 0.089 0.000 2.442 186 E HA 0.047 4.397 4.350 0.000 0.000 0.195 186 E C 0.455 177.086 176.600 0.052 0.000 1.030 186 E CA 0.724 57.150 56.400 0.043 0.000 0.869 186 E CB 0.010 29.709 29.700 -0.002 0.000 0.857 186 E HN 0.297 nan 8.360 nan 0.000 0.505 187 G N 2.158 111.027 108.800 0.115 0.000 2.981 187 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 187 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 187 G C -0.731 174.219 174.900 0.083 0.000 1.068 187 G CA -0.095 45.071 45.100 0.110 0.000 0.806 187 G HN 0.224 nan 8.290 nan 0.000 0.568 188 K N 0.545 121.029 120.400 0.141 0.000 6.419 188 K HA -0.060 4.260 4.320 0.000 0.000 0.697 188 K C -0.254 176.434 176.600 0.146 0.000 2.234 188 K CA 1.848 58.232 56.287 0.162 0.000 1.630 188 K CB -0.193 32.465 32.500 0.265 0.000 1.843 188 K HN 1.233 nan 8.250 nan 0.000 0.295 189 D N -0.264 120.195 120.400 0.097 0.000 2.764 189 D HA 0.579 5.219 4.640 0.000 0.000 0.293 189 D C -1.623 174.724 176.300 0.078 0.000 1.287 189 D CA 0.186 54.237 54.000 0.086 0.000 0.768 189 D CB 1.122 41.967 40.800 0.075 0.000 1.288 189 D HN 0.474 nan 8.370 nan 0.000 0.426 190 A N 0.006 122.873 122.820 0.078 0.000 2.271 190 A HA 0.720 5.040 4.320 0.000 0.000 0.288 190 A C -0.061 177.538 177.584 0.024 0.000 1.094 190 A CA -0.253 51.815 52.037 0.052 0.000 0.828 190 A CB 0.790 19.813 19.000 0.038 0.000 1.091 190 A HN 0.655 nan 8.150 nan 0.000 0.493 191 c N -0.042 118.577 118.600 0.031 0.000 3.321 191 c HA 0.603 5.173 4.570 0.000 0.000 0.363 191 c C -0.902 173.155 174.090 -0.055 0.000 1.705 191 c CA -0.947 55.395 56.329 0.020 0.000 1.298 191 c CB 1.226 43.798 42.510 0.105 0.000 2.086 191 c HN 0.853 nan 8.230 nan 0.000 0.438 192 K N 1.358 121.636 120.400 -0.203 0.000 2.466 192 K HA 0.344 4.664 4.320 0.000 0.000 0.278 192 K C 0.889 177.272 176.600 -0.362 0.000 1.048 192 K CA 1.082 57.120 56.287 -0.415 0.000 1.088 192 K CB -0.725 31.267 32.500 -0.848 0.000 0.884 192 K HN 1.399 nan 8.250 nan 0.000 0.478 193 G N 2.919 111.647 108.800 -0.120 0.000 2.218 193 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 193 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 193 G C 0.425 175.474 174.900 0.248 0.000 0.994 193 G CA 0.007 45.159 45.100 0.087 0.000 0.637 193 G HN 0.576 nan 8.290 nan 0.000 0.505 194 D N 0.956 121.433 120.400 0.128 0.000 2.354 194 D HA 0.190 4.830 4.640 0.000 0.000 0.209 194 D C 1.311 177.672 176.300 0.101 0.000 1.015 194 D CA 0.556 54.636 54.000 0.134 0.000 0.867 194 D CB 0.264 41.106 40.800 0.070 0.000 0.933 194 D HN 0.328 nan 8.370 nan 0.000 0.520 195 S N -0.468 115.273 115.700 0.069 0.000 2.554 195 S HA 0.217 4.687 4.470 0.000 0.000 0.290 195 S C 1.619 176.233 174.600 0.023 0.000 1.309 195 S CA 0.950 59.187 58.200 0.061 0.000 1.047 195 S CB 0.859 64.124 63.200 0.107 0.000 0.828 195 S HN 0.496 nan 8.310 nan 0.000 0.509 196 G N 1.983 110.784 108.800 0.001 0.000 2.377 196 G HA2 -0.267 3.693 3.960 0.000 0.000 0.250 196 G HA3 -0.267 3.693 3.960 0.000 0.000 0.250 196 G C 0.638 175.589 174.900 0.085 0.000 1.039 196 G CA 0.514 45.614 45.100 -0.000 0.000 0.625 196 G HN 1.157 nan 8.290 nan 0.000 0.526 197 G N -0.477 108.393 108.800 0.116 0.000 2.466 197 G HA2 0.589 4.549 3.960 0.000 0.000 0.279 197 G HA3 0.589 4.549 3.960 0.000 0.000 0.279 197 G C 0.304 175.299 174.900 0.158 0.000 1.410 197 G CA 1.405 46.590 45.100 0.141 0.000 1.065 197 G HN 1.671 nan 8.290 nan 0.000 0.547 202 V N 1.493 121.264 119.914 -0.238 0.000 3.233 202 V HA -0.253 3.867 4.120 0.000 0.000 0.265 202 V C 0.509 176.433 176.094 -0.283 0.000 1.650 202 V CA 1.296 63.479 62.300 -0.195 0.000 1.577 202 V CB 0.009 31.773 31.823 -0.097 0.000 0.822 202 V HN 0.770 nan 8.190 nan 0.000 0.416 203 W N 4.912 126.095 121.300 -0.195 0.000 2.184 203 W HA 0.524 5.176 4.660 -0.013 0.000 0.338 203 W C 0.667 176.911 176.519 -0.458 0.000 1.257 203 W CA -0.052 57.151 57.345 -0.237 0.000 1.243 203 W CB 0.402 29.635 29.460 -0.378 0.000 1.122 203 W HN 0.612 nan 8.180 nan 0.000 0.585 210 V N 2.248 122.211 119.914 0.082 0.000 2.599 210 V HA 0.550 4.670 4.120 0.000 0.000 0.245 210 V C 1.203 177.321 176.094 0.040 0.000 1.046 210 V CA 1.388 63.718 62.300 0.051 0.000 1.065 210 V CB 0.171 32.007 31.823 0.021 0.000 0.703 210 V HN 0.819 nan 8.190 nan 0.000 0.464 211 G N -0.861 107.962 108.800 0.039 0.000 2.672 211 G HA2 0.692 4.652 3.960 0.000 0.000 0.292 211 G HA3 0.692 4.652 3.960 0.000 0.000 0.292 211 G C -1.539 173.458 174.900 0.161 0.000 1.375 211 G CA -0.606 44.541 45.100 0.078 0.000 0.890 211 G HN 0.050 nan 8.290 nan 0.000 0.476 212 I N 1.105 121.800 120.570 0.207 0.000 2.389 212 I HA 0.246 4.416 4.170 0.000 0.000 0.288 212 I C 0.262 176.511 176.117 0.219 0.000 0.999 212 I CA -0.644 60.767 61.300 0.185 0.000 1.129 212 I CB 2.096 40.140 38.000 0.074 0.000 1.288 212 I HN 0.292 nan 8.210 nan 0.000 0.444 213 T N 3.995 118.667 114.554 0.196 0.000 2.822 213 T HA -0.020 4.330 4.350 0.000 0.000 0.288 213 T C 0.824 175.454 174.700 -0.118 0.000 0.991 213 T CA 0.476 62.481 62.100 -0.160 0.000 1.176 213 T CB 0.860 69.699 68.868 -0.049 0.000 0.951 213 T HN 0.771 nan 8.240 nan 0.000 0.526 214 S N 3.093 118.629 115.700 -0.274 0.000 3.334 214 S HA 0.432 4.902 4.470 0.000 0.000 0.224 214 S C -0.360 174.249 174.600 0.014 0.000 0.959 214 S CA -0.383 57.819 58.200 0.003 0.000 0.815 214 S CB 0.376 63.625 63.200 0.082 0.000 0.861 214 S HN 0.870 nan 8.310 nan 0.000 0.596 215 W N -0.062 121.044 121.300 -0.323 0.000 2.894 215 W HA 0.624 5.288 4.660 0.006 0.000 0.424 215 W C -0.444 175.916 176.519 -0.264 0.000 1.072 215 W CA -0.363 56.805 57.345 -0.296 0.000 1.194 215 W CB 0.268 29.546 29.460 -0.304 0.000 1.471 215 W HN 0.713 nan 8.180 nan 0.000 0.608 216 G N 0.548 109.462 108.800 0.192 0.000 2.358 216 G HA2 0.284 4.244 3.960 0.000 0.000 0.303 216 G HA3 0.284 4.244 3.960 0.000 0.000 0.303 216 G C -2.217 172.837 174.900 0.256 0.000 1.537 216 G CA -1.019 44.103 45.100 0.038 0.000 0.928 216 G HN 0.550 nan 8.290 nan 0.000 0.656 217 E N 0.530 120.916 120.200 0.310 0.000 2.105 217 E HA 0.549 4.899 4.350 0.000 0.000 0.285 217 E C 1.092 177.761 176.600 0.115 0.000 1.055 217 E CA 1.669 58.195 56.400 0.210 0.000 0.843 217 E CB 0.326 30.125 29.700 0.165 0.000 1.067 217 E HN 2.146 nan 8.360 nan 0.000 0.398 218 G N 3.136 111.992 108.800 0.094 0.000 2.569 218 G HA2 -0.258 3.702 3.960 0.000 0.000 0.259 218 G HA3 -0.258 3.702 3.960 0.000 0.000 0.259 218 G C -0.611 174.328 174.900 0.066 0.000 1.263 218 G CA -0.224 44.920 45.100 0.072 0.000 0.928 218 G HN 0.796 nan 8.290 nan 0.000 0.572 219 c N -0.198 118.440 118.600 0.064 0.000 2.505 219 c HA 0.812 5.382 4.570 0.000 0.000 0.342 219 c C 1.038 175.165 174.090 0.061 0.000 1.121 219 c CA 0.854 57.220 56.329 0.062 0.000 1.306 219 c CB 0.338 42.896 42.510 0.079 0.000 1.897 219 c HN 2.676 nan 8.230 nan 0.000 0.446 220 A N 2.854 125.710 122.820 0.060 0.000 2.860 220 A HA -0.213 4.107 4.320 0.000 0.000 0.267 220 A C 0.332 177.949 177.584 0.056 0.000 1.421 220 A CA 1.110 53.187 52.037 0.067 0.000 0.831 220 A CB -1.910 17.132 19.000 0.070 0.000 1.041 220 A HN 0.894 nan 8.150 nan 0.000 0.623 221 Q N -0.646 119.182 119.800 0.046 0.000 2.354 221 Q HA 0.321 4.661 4.340 0.000 0.000 0.244 221 Q C 0.674 176.690 176.000 0.026 0.000 0.969 221 Q CA -0.485 55.337 55.803 0.030 0.000 0.885 221 Q CB 0.780 29.530 28.738 0.020 0.000 1.241 221 Q HN 0.605 nan 8.270 nan 0.000 0.461 222 R N 1.681 122.191 120.500 0.017 0.000 2.538 222 R HA -0.121 4.219 4.340 0.000 0.000 0.282 222 R C -0.512 175.788 176.300 -0.001 0.000 1.009 222 R CA 0.621 56.730 56.100 0.015 0.000 1.063 222 R CB 0.140 30.444 30.300 0.007 0.000 0.945 222 R HN 0.761 nan 8.270 nan 0.000 0.414 223 E N 2.288 122.492 120.200 0.007 0.000 2.513 223 E HA -0.225 4.125 4.350 0.000 0.000 0.257 223 E C -0.798 175.771 176.600 -0.052 0.000 1.098 223 E CA 0.412 56.804 56.400 -0.014 0.000 0.752 223 E CB -0.593 29.089 29.700 -0.029 0.000 1.324 223 E HN 0.601 nan 8.360 nan 0.000 0.403 224 R N -0.511 119.981 120.500 -0.014 0.000 2.644 224 R HA 0.265 4.605 4.340 0.000 0.000 0.271 224 R C -2.692 173.672 176.300 0.106 0.000 1.687 224 R CA -1.917 54.178 56.100 -0.009 0.000 1.655 224 R CB 0.674 30.958 30.300 -0.027 0.000 1.285 224 R HN 0.027 nan 8.270 nan 0.000 0.643 225 P HA -0.012 nan 4.420 nan 0.000 0.267 225 P C 0.522 177.824 177.300 0.003 0.000 1.201 225 P CA 0.142 63.282 63.100 0.066 0.000 0.775 225 P CB 0.686 32.413 31.700 0.046 0.000 0.854 226 G N 0.901 109.691 108.800 -0.016 0.000 2.390 226 G HA2 0.412 4.372 3.960 0.000 0.000 0.270 226 G HA3 0.412 4.372 3.960 0.000 0.000 0.270 226 G C -0.652 174.086 174.900 -0.271 0.000 1.211 226 G CA -0.364 44.651 45.100 -0.141 0.000 0.842 226 G HN 0.343 nan 8.290 nan 0.000 0.519 227 V N 2.918 122.390 119.914 -0.736 0.000 2.432 227 V HA 0.354 4.474 4.120 0.000 0.000 0.275 227 V C -0.640 175.069 176.094 -0.643 0.000 1.043 227 V CA -0.402 61.393 62.300 -0.842 0.000 0.925 227 V CB 0.151 30.851 31.823 -1.871 0.000 0.985 227 V HN 0.596 nan 8.190 nan 0.000 0.466 228 Y N 1.254 121.369 120.300 -0.307 0.000 2.562 228 Y HA 0.492 5.041 4.550 -0.002 0.000 0.343 228 Y C 0.824 176.666 175.900 -0.096 0.000 1.025 228 Y CA -1.006 57.003 58.100 -0.152 0.000 1.082 228 Y CB 1.586 39.985 38.460 -0.102 0.000 1.264 228 Y HN 0.477 nan 8.280 nan 0.000 0.478 229 T N 1.751 116.371 114.554 0.110 0.000 2.851 229 T HA 0.037 4.387 4.350 0.000 0.000 0.298 229 T C -0.002 174.757 174.700 0.098 0.000 0.977 229 T CA -0.444 61.691 62.100 0.058 0.000 1.126 229 T CB -0.073 68.773 68.868 -0.036 0.000 0.916 229 T HN 0.385 nan 8.240 nan 0.000 0.529 230 N N 3.520 122.284 118.700 0.107 0.000 2.448 230 N HA 0.066 4.806 4.740 0.000 0.000 0.250 230 N C 1.129 176.754 175.510 0.192 0.000 1.136 230 N CA -0.235 52.870 53.050 0.093 0.000 0.953 230 N CB 0.145 38.644 38.487 0.020 0.000 1.251 230 N HN 0.323 nan 8.380 nan 0.000 0.502 231 V N 3.592 123.608 119.914 0.170 0.000 2.332 231 V HA -0.229 3.891 4.120 0.000 0.000 0.248 231 V C 2.288 178.506 176.094 0.207 0.000 1.055 231 V CA 1.629 64.063 62.300 0.223 0.000 1.038 231 V CB -0.631 31.277 31.823 0.141 0.000 0.651 231 V HN 0.584 nan 8.190 nan 0.000 0.450 232 V N 0.266 120.242 119.914 0.104 0.000 2.380 232 V HA -0.244 3.876 4.120 0.000 0.000 0.251 232 V C 2.338 178.449 176.094 0.028 0.000 1.063 232 V CA 2.108 64.443 62.300 0.058 0.000 1.055 232 V CB -0.456 31.374 31.823 0.012 0.000 0.657 232 V HN 0.602 nan 8.190 nan 0.000 0.455 233 E N -1.055 119.118 120.200 -0.044 0.000 2.526 233 E HA -0.078 4.272 4.350 0.000 0.000 0.198 233 E C 0.656 176.970 176.600 -0.477 0.000 1.091 233 E CA 0.680 56.920 56.400 -0.268 0.000 0.880 233 E CB -0.056 29.376 29.700 -0.447 0.000 0.873 233 E HN 0.896 nan 8.360 nan 0.000 0.527 234 Y N -1.797 118.555 120.300 0.087 0.000 2.610 234 Y HA -0.000 4.549 4.550 -0.001 0.000 0.254 234 Y C 1.859 177.907 175.900 0.245 0.000 1.110 234 Y CA -0.101 58.114 58.100 0.192 0.000 1.238 234 Y CB 0.105 38.666 38.460 0.168 0.000 1.322 234 Y HN -0.048 nan 8.280 nan 0.000 0.547 235 V N -1.624 118.441 119.914 0.252 0.000 2.392 235 V HA -0.266 3.854 4.120 0.000 0.000 0.249 235 V C 1.394 177.574 176.094 0.142 0.000 1.059 235 V CA 2.651 65.054 62.300 0.171 0.000 1.051 235 V CB -0.323 31.560 31.823 0.099 0.000 0.658 235 V HN 0.174 nan 8.190 nan 0.000 0.455 236 D N -0.359 120.130 120.400 0.149 0.000 2.092 236 D HA -0.200 4.440 4.640 0.000 0.000 0.193 236 D C 1.566 177.951 176.300 0.143 0.000 0.994 236 D CA 1.973 56.041 54.000 0.115 0.000 0.828 236 D CB -0.500 40.369 40.800 0.115 0.000 0.963 236 D HN 0.734 nan 8.370 nan 0.000 0.450 237 W N 1.393 122.748 121.300 0.092 0.000 2.338 237 W HA -0.155 4.505 4.660 -0.000 0.000 0.304 237 W C 1.848 178.378 176.519 0.018 0.000 1.212 237 W CA 1.350 58.751 57.345 0.093 0.000 1.264 237 W CB -0.359 29.260 29.460 0.266 0.000 1.142 237 W HN -0.064 nan 8.180 nan 0.000 0.512 238 I N 0.319 120.946 120.570 0.095 0.000 2.099 238 I HA -0.378 3.792 4.170 0.000 0.000 0.239 238 I C 2.445 178.352 176.117 -0.349 0.000 1.066 238 I CA 1.729 62.914 61.300 -0.193 0.000 1.324 238 I CB -0.997 37.014 38.000 0.017 0.000 1.037 238 I HN -0.034 nan 8.210 nan 0.000 0.401 239 L N 0.312 121.420 121.223 -0.192 0.000 2.187 239 L HA -0.233 4.107 4.340 0.000 0.000 0.213 239 L C 2.556 179.283 176.870 -0.238 0.000 1.100 239 L CA 1.330 56.053 54.840 -0.196 0.000 0.765 239 L CB -0.679 41.323 42.059 -0.094 0.000 0.904 239 L HN 0.383 nan 8.230 nan 0.000 0.437 240 E N 0.309 120.351 120.200 -0.262 0.000 2.107 240 E HA -0.190 4.160 4.350 0.000 0.000 0.191 240 E C 2.002 178.381 176.600 -0.369 0.000 0.982 240 E CA 0.822 57.064 56.400 -0.264 0.000 0.809 240 E CB 0.298 29.856 29.700 -0.238 0.000 0.756 240 E HN 0.261 nan 8.360 nan 0.000 0.459 241 K N -0.036 120.005 120.400 -0.598 0.000 2.186 241 K HA -0.031 4.289 4.320 0.000 0.000 0.202 241 K C 2.311 178.533 176.600 -0.631 0.000 1.052 241 K CA 1.537 57.443 56.287 -0.635 0.000 0.965 241 K CB -0.442 31.474 32.500 -0.973 0.000 0.746 241 K HN 0.314 nan 8.250 nan 0.000 0.457 242 T N -0.942 113.134 114.554 -0.797 0.000 2.985 242 T HA -0.083 4.267 4.350 0.000 0.000 0.266 242 T C 1.198 175.712 174.700 -0.309 0.000 1.076 242 T CA 0.068 61.554 62.100 -1.023 0.000 1.135 242 T CB -0.073 68.150 68.868 -1.075 0.000 0.890 242 T HN 0.216 nan 8.240 nan 0.000 0.480 243 Q N 1.286 120.953 119.800 -0.221 0.000 2.450 243 Q HA 0.325 4.665 4.340 0.000 0.000 0.294 243 Q C 0.505 176.512 176.000 0.012 0.000 1.129 243 Q CA -0.073 55.683 55.803 -0.078 0.000 0.970 243 Q CB 0.271 28.956 28.738 -0.090 0.000 1.294 243 Q HN 0.550 nan 8.270 nan 0.000 0.453 244 A N 0.000 122.844 122.820 0.041 0.000 2.254 244 A HA 0.000 4.320 4.320 0.000 0.000 0.244 244 A CA 0.000 52.076 52.037 0.064 0.000 0.836 244 A CB 0.000 19.027 19.000 0.045 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486