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 1zpb_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD 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 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.321 61.300 0.034 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 17 V N 4.122 124.068 119.914 0.054 0.000 2.481 17 V HA 0.647 4.766 4.120 -0.001 0.000 0.286 17 V C 1.247 177.362 176.094 0.035 0.000 1.042 17 V CA 0.633 62.963 62.300 0.050 0.000 0.928 17 V CB 1.346 33.202 31.823 0.055 0.000 0.986 17 V HN 1.137 nan 8.190 nan 0.000 0.462 18 G N 3.422 112.236 108.800 0.023 0.000 2.179 18 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.257 18 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.257 18 G C 0.496 175.404 174.900 0.013 0.000 1.010 18 G CA 0.358 45.462 45.100 0.006 0.000 0.736 18 G HN 1.305 nan 8.290 nan 0.000 0.513 19 G N -1.318 107.500 108.800 0.031 0.000 2.736 19 G HA2 0.942 4.901 3.960 -0.001 0.000 0.229 19 G HA3 0.942 4.901 3.960 -0.001 0.000 0.229 19 G C 0.178 175.115 174.900 0.062 0.000 1.380 19 G CA 0.779 45.911 45.100 0.054 0.000 1.040 19 G HN 1.517 nan 8.290 nan 0.000 0.568 20 T N -4.009 110.598 114.554 0.089 0.000 2.816 20 T HA 0.672 5.021 4.350 -0.001 0.000 0.299 20 T C -0.156 174.584 174.700 0.067 0.000 1.230 20 T CA 0.015 62.162 62.100 0.079 0.000 1.007 20 T CB 1.248 70.179 68.868 0.105 0.000 1.289 20 T HN 1.389 nan 8.240 nan 0.000 0.508 21 A N 1.362 124.210 122.820 0.047 0.000 2.511 21 A HA 0.557 4.877 4.320 -0.001 0.000 0.242 21 A C 0.748 178.358 177.584 0.044 0.000 1.069 21 A CA -0.118 51.937 52.037 0.029 0.000 0.763 21 A CB -0.312 18.702 19.000 0.024 0.000 1.001 21 A HN 1.153 nan 8.150 nan 0.000 0.498 22 S N 1.404 117.122 115.700 0.031 0.000 2.632 22 S HA 0.466 4.935 4.470 -0.001 0.000 0.271 22 S C -0.017 174.573 174.600 -0.017 0.000 1.260 22 S CA -0.596 57.642 58.200 0.063 0.000 1.010 22 S CB 0.613 63.899 63.200 0.143 0.000 0.965 22 S HN 0.741 nan 8.310 nan 0.000 0.534 23 V N 4.602 124.461 119.914 -0.091 0.000 2.607 23 V HA 0.363 4.482 4.120 -0.001 0.000 0.289 23 V C 0.924 176.936 176.094 -0.137 0.000 1.053 23 V CA -0.631 61.600 62.300 -0.114 0.000 0.996 23 V CB 1.010 32.738 31.823 -0.157 0.000 0.995 23 V HN 0.929 nan 8.190 nan 0.000 0.476 24 R N 2.806 123.254 120.500 -0.086 0.000 2.583 24 R HA 0.236 4.576 4.340 -0.001 0.000 0.274 24 R C 1.283 177.504 176.300 -0.131 0.000 0.998 24 R CA 1.212 57.268 56.100 -0.073 0.000 1.081 24 R CB -0.126 30.154 30.300 -0.033 0.000 0.940 24 R HN 1.151 nan 8.270 nan 0.000 0.413 25 G N 2.916 111.631 108.800 -0.142 0.000 2.184 25 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.264 25 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.264 25 G C 0.651 175.331 174.900 -0.367 0.000 0.975 25 G CA 0.662 45.645 45.100 -0.195 0.000 0.642 25 G HN 0.803 nan 8.290 nan 0.000 0.536 26 E N -0.874 119.026 120.200 -0.500 0.000 2.150 26 E HA -0.030 4.320 4.350 -0.001 0.000 0.193 26 E C 0.717 176.474 176.600 -1.405 0.000 0.985 26 E CA 0.905 56.749 56.400 -0.926 0.000 0.814 26 E CB -0.044 29.037 29.700 -1.032 0.000 0.752 26 E HN 0.718 nan 8.360 nan 0.000 0.466 27 W N 0.791 121.649 121.300 -0.736 0.000 1.950 27 W HA 0.323 4.982 4.660 -0.002 0.000 0.289 27 W C -1.924 173.923 176.519 -1.119 0.000 0.883 27 W CA -1.709 54.887 57.345 -1.249 0.000 2.031 27 W CB 1.190 30.084 29.460 -0.943 0.000 2.266 27 W HN 0.036 nan 8.180 nan 0.000 0.400 28 P HA -0.209 nan 4.420 nan 0.000 0.223 28 P C 0.788 178.007 177.300 -0.134 0.000 1.144 28 P CA 1.681 64.579 63.100 -0.337 0.000 0.783 28 P CB 0.041 31.631 31.700 -0.184 0.000 0.771 29 W N -0.269 121.051 121.300 0.034 0.000 3.003 29 W HA 0.336 4.995 4.660 -0.002 0.000 0.257 29 W C 0.784 177.359 176.519 0.094 0.000 1.308 29 W CA -0.497 56.875 57.345 0.045 0.000 1.529 29 W CB -1.375 28.098 29.460 0.021 0.000 1.115 29 W HN -0.130 nan 8.180 nan 0.000 0.659 30 Q N 2.956 122.718 119.800 -0.064 0.000 2.297 30 Q HA 0.341 4.681 4.340 -0.001 0.000 0.267 30 Q C -0.271 175.875 176.000 0.243 0.000 1.006 30 Q CA -0.252 55.604 55.803 0.088 0.000 0.896 30 Q CB 1.116 29.810 28.738 -0.074 0.000 1.186 30 Q HN 0.230 nan 8.270 nan 0.000 0.392 31 V N 0.711 120.820 119.914 0.324 0.000 3.001 31 V HA 0.803 4.922 4.120 -0.001 0.000 0.314 31 V C -0.503 175.846 176.094 0.424 0.000 1.099 31 V CA -0.631 61.875 62.300 0.343 0.000 0.989 31 V CB 1.948 33.912 31.823 0.234 0.000 1.040 31 V HN 0.770 nan 8.190 nan 0.000 0.434 32 T N 3.149 117.864 114.554 0.267 0.000 2.770 32 T HA 0.607 4.956 4.350 -0.001 0.000 0.283 32 T C -0.960 173.882 174.700 0.237 0.000 0.988 32 T CA -0.395 61.814 62.100 0.182 0.000 0.957 32 T CB 0.843 69.489 68.868 -0.371 0.000 0.930 32 T HN 1.003 nan 8.240 nan 0.000 0.443 33 L N 6.842 128.187 121.223 0.202 0.000 2.257 33 L HA 0.497 4.836 4.340 -0.001 0.000 0.290 33 L C -0.332 176.643 176.870 0.175 0.000 1.044 33 L CA -0.079 54.849 54.840 0.146 0.000 0.810 33 L CB 0.293 42.381 42.059 0.048 0.000 1.193 33 L HN 0.768 nan 8.230 nan 0.000 0.425 34 H N 2.343 121.426 119.070 0.022 0.000 2.567 34 H HA 0.427 4.982 4.556 -0.001 0.000 0.345 34 H C -0.661 174.641 175.328 -0.044 0.000 1.169 34 H CA -0.856 55.178 56.048 -0.023 0.000 1.227 34 H CB 2.049 31.833 29.762 0.036 0.000 1.607 34 H HN 0.576 nan 8.280 nan 0.000 0.534 35 T N 0.606 115.179 114.554 0.032 0.000 2.856 35 T HA 0.161 4.510 4.350 -0.001 0.000 0.283 35 T C -0.153 174.540 174.700 -0.013 0.000 1.008 35 T CA -0.860 61.235 62.100 -0.008 0.000 0.997 35 T CB 0.760 69.606 68.868 -0.036 0.000 0.992 35 T HN 0.706 nan 8.240 nan 0.000 0.454 36 T N 3.555 118.095 114.554 -0.023 0.000 3.151 36 T HA 0.514 4.864 4.350 -0.001 0.000 0.332 36 T C 0.159 174.843 174.700 -0.025 0.000 1.245 36 T CA -0.725 61.357 62.100 -0.030 0.000 1.019 36 T CB -0.766 68.072 68.868 -0.051 0.000 1.109 36 T HN 1.129 nan 8.240 nan 0.000 0.621 37 R N -0.255 120.131 120.500 -0.190 0.000 3.379 37 R HA -0.203 4.137 4.340 -0.001 0.000 0.456 37 R C -1.196 174.750 176.300 -0.590 0.000 0.806 37 R CA -0.464 55.441 56.100 -0.326 0.000 1.389 37 R CB -1.547 28.661 30.300 -0.153 0.000 2.121 37 R HN 0.770 nan 8.270 nan 0.000 0.499 38 H N 1.478 120.112 119.070 -0.727 0.000 2.929 38 H HA 0.294 4.849 4.556 -0.001 0.000 0.317 38 H C 0.738 175.943 175.328 -0.206 0.000 1.031 38 H CA 0.473 56.180 56.048 -0.569 0.000 1.466 38 H CB 1.026 30.576 29.762 -0.353 0.000 1.482 38 H HN 0.486 nan 8.280 nan 0.000 0.561 39 L N 3.995 124.846 121.223 -0.620 0.000 2.347 39 L HA 0.335 4.674 4.340 -0.001 0.000 0.196 39 L C -0.195 176.375 176.870 -0.501 0.000 1.072 39 L CA 0.904 55.500 54.840 -0.405 0.000 0.817 39 L CB 0.353 42.285 42.059 -0.212 0.000 1.029 39 L HN 0.692 nan 8.230 nan 0.000 0.478 40 c N -1.614 116.638 118.600 -0.580 0.000 3.332 40 c HA 0.752 5.321 4.570 -0.001 0.000 0.329 40 c C 0.424 174.501 174.090 -0.021 0.000 1.434 40 c CA -0.698 55.478 56.329 -0.256 0.000 1.314 40 c CB 0.984 43.412 42.510 -0.138 0.000 1.664 40 c HN 0.557 nan 8.230 nan 0.000 0.457 41 G N -0.336 108.581 108.800 0.196 0.000 2.511 41 G HA2 0.761 4.720 3.960 -0.001 0.000 0.316 41 G HA3 0.761 4.720 3.960 -0.001 0.000 0.316 41 G C -0.331 174.690 174.900 0.203 0.000 1.210 41 G CA 0.241 45.539 45.100 0.329 0.000 0.969 41 G HN 1.416 nan 8.290 nan 0.000 0.492 42 G N -1.752 107.187 108.800 0.232 0.000 2.576 42 G HA2 0.524 4.483 3.960 -0.001 0.000 0.290 42 G HA3 0.524 4.483 3.960 -0.001 0.000 0.290 42 G C -1.379 173.653 174.900 0.220 0.000 1.442 42 G CA -0.315 44.895 45.100 0.184 0.000 0.792 42 G HN 0.831 nan 8.290 nan 0.000 0.491 43 S N -0.402 115.423 115.700 0.209 0.000 2.557 43 S HA 0.527 4.997 4.470 -0.001 0.000 0.291 43 S C -0.118 174.614 174.600 0.221 0.000 1.116 43 S CA -0.454 57.900 58.200 0.258 0.000 0.992 43 S CB 1.363 64.714 63.200 0.251 0.000 1.028 43 S HN 0.545 nan 8.310 nan 0.000 0.484 44 I N 3.948 124.666 120.570 0.245 0.000 2.452 44 I HA 0.177 4.346 4.170 -0.001 0.000 0.287 44 I C 1.002 177.226 176.117 0.178 0.000 1.079 44 I CA 0.223 61.642 61.300 0.199 0.000 1.387 44 I CB 0.396 38.516 38.000 0.200 0.000 1.404 44 I HN 0.729 nan 8.210 nan 0.000 0.522 45 I N 2.298 122.975 120.570 0.178 0.000 4.327 45 I HA 0.574 4.743 4.170 -0.001 0.000 0.331 45 I C 0.591 176.809 176.117 0.168 0.000 1.348 45 I CA -0.194 61.184 61.300 0.130 0.000 1.152 45 I CB 0.694 38.759 38.000 0.108 0.000 1.151 45 I HN 0.529 nan 8.210 nan 0.000 0.410 46 G N 1.578 110.541 108.800 0.272 0.000 2.646 46 G HA2 0.196 4.155 3.960 -0.001 0.000 0.291 46 G HA3 0.196 4.155 3.960 -0.001 0.000 0.291 46 G C -0.257 174.850 174.900 0.344 0.000 1.445 46 G CA -0.123 45.187 45.100 0.349 0.000 0.814 46 G HN 0.176 nan 8.290 nan 0.000 0.495 47 N N -0.745 118.117 118.700 0.269 0.000 2.348 47 N HA -0.099 4.640 4.740 -0.001 0.000 0.185 47 N C 0.786 176.218 175.510 -0.130 0.000 1.019 47 N CA 1.715 54.752 53.050 -0.021 0.000 0.880 47 N CB 0.241 38.636 38.487 -0.154 0.000 0.965 47 N HN 0.682 nan 8.380 nan 0.000 0.437 52 I N 4.035 124.762 120.570 0.261 0.000 2.406 52 I HA 0.382 4.551 4.170 -0.001 0.000 0.290 52 I C -0.641 175.606 176.117 0.217 0.000 0.999 52 I CA -1.068 60.345 61.300 0.189 0.000 1.124 52 I CB 1.399 39.469 38.000 0.117 0.000 1.289 52 I HN 0.338 nan 8.210 nan 0.000 0.441 53 L N 6.439 127.777 121.223 0.191 0.000 2.282 53 L HA 0.656 4.995 4.340 -0.001 0.000 0.288 53 L C 0.086 177.037 176.870 0.134 0.000 1.033 53 L CA 0.702 55.646 54.840 0.174 0.000 0.807 53 L CB 1.439 43.593 42.059 0.158 0.000 1.209 53 L HN 0.800 nan 8.230 nan 0.000 0.423 54 T N 3.022 117.637 114.554 0.102 0.000 2.618 54 T HA 0.818 5.167 4.350 -0.001 0.000 0.293 54 T C -1.300 173.385 174.700 -0.024 0.000 1.093 54 T CA -0.045 62.084 62.100 0.048 0.000 1.061 54 T CB 1.049 69.937 68.868 0.035 0.000 1.498 54 T HN 0.797 nan 8.240 nan 0.000 0.494 55 A N 0.399 123.161 122.820 -0.098 0.000 2.310 55 A HA 0.741 5.060 4.320 -0.001 0.000 0.299 55 A C 1.326 178.724 177.584 -0.311 0.000 1.147 55 A CA 0.215 52.137 52.037 -0.192 0.000 0.818 55 A CB 0.461 19.326 19.000 -0.224 0.000 1.096 55 A HN 1.148 nan 8.150 nan 0.000 0.495 56 A N 1.141 123.729 122.820 -0.387 0.000 1.968 56 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 56 A C 1.731 178.970 177.584 -0.575 0.000 1.169 56 A CA 1.540 53.264 52.037 -0.521 0.000 0.638 56 A CB -0.891 17.624 19.000 -0.809 0.000 0.812 56 A HN 1.081 nan 8.150 nan 0.000 0.446 57 H N -2.072 116.690 119.070 -0.514 0.000 2.561 57 H HA 0.000 4.555 4.556 -0.001 0.000 0.278 57 H C 0.172 175.454 175.328 -0.077 0.000 1.014 57 H CA 0.938 56.877 56.048 -0.181 0.000 1.211 57 H CB -0.650 29.117 29.762 0.008 0.000 1.365 57 H HN 0.305 nan 8.280 nan 0.000 0.594 58 c N 3.038 121.253 118.600 -0.642 0.000 3.247 58 c HA 0.334 4.903 4.570 -0.001 0.000 0.573 58 c C -0.079 173.905 174.090 -0.176 0.000 1.106 58 c CA -0.092 55.982 56.329 -0.425 0.000 1.209 58 c CB -2.271 40.002 42.510 -0.395 0.000 1.460 58 c HN 0.518 nan 8.230 nan 0.000 0.634 59 V N 2.061 121.983 119.914 0.014 0.000 2.757 59 V HA -0.070 4.050 4.120 -0.001 0.000 0.398 59 V C 0.403 176.506 176.094 0.016 0.000 0.763 59 V CA -0.242 62.063 62.300 0.009 0.000 1.912 59 V CB -0.778 31.046 31.823 0.002 0.000 2.422 59 V HN 0.701 nan 8.190 nan 0.000 0.480 60 E N 1.485 121.693 120.200 0.014 0.000 2.385 60 E HA 0.227 4.576 4.350 -0.001 0.000 0.194 60 E C 0.775 177.384 176.600 0.016 0.000 1.013 60 E CA 0.922 57.332 56.400 0.017 0.000 0.866 60 E CB 0.937 30.645 29.700 0.014 0.000 0.832 60 E HN 0.624 nan 8.360 nan 0.000 0.500 61 S N -0.229 115.479 115.700 0.013 0.000 2.537 61 S HA 0.226 4.695 4.470 -0.001 0.000 0.270 61 S C -2.415 172.192 174.600 0.012 0.000 1.142 61 S CA -1.377 56.831 58.200 0.013 0.000 0.870 61 S CB 1.630 64.837 63.200 0.011 0.000 1.112 61 S HN -0.227 nan 8.310 nan 0.000 0.466 62 P HA 0.093 nan 4.420 nan 0.000 0.233 62 P C 0.570 177.879 177.300 0.015 0.000 1.167 62 P CA 0.467 63.576 63.100 0.015 0.000 0.770 62 P CB 0.003 31.713 31.700 0.017 0.000 0.837 63 K N 0.490 120.898 120.400 0.013 0.000 2.362 63 K HA -0.023 4.296 4.320 -0.001 0.000 0.200 63 K C 1.920 178.522 176.600 0.003 0.000 1.046 63 K CA 1.037 57.333 56.287 0.014 0.000 0.952 63 K CB -0.403 32.104 32.500 0.013 0.000 0.753 63 K HN 0.355 nan 8.250 nan 0.000 0.466 64 I N -1.815 118.753 120.570 -0.003 0.000 3.793 64 I HA 0.134 4.303 4.170 -0.001 0.000 0.315 64 I C 0.004 176.106 176.117 -0.024 0.000 1.275 64 I CA -0.187 61.103 61.300 -0.016 0.000 1.214 64 I CB 0.055 38.047 38.000 -0.012 0.000 1.018 64 I HN -0.131 nan 8.210 nan 0.000 0.439 65 L N 2.132 123.347 121.223 -0.014 0.000 2.343 65 L HA 0.590 4.929 4.340 -0.001 0.000 0.275 65 L C -0.085 176.767 176.870 -0.030 0.000 1.056 65 L CA -0.484 54.352 54.840 -0.007 0.000 0.804 65 L CB 1.394 43.461 42.059 0.013 0.000 1.203 65 L HN 0.168 nan 8.230 nan 0.000 0.440 66 R N 1.815 122.296 120.500 -0.032 0.000 2.533 66 R HA 0.552 4.892 4.340 -0.001 0.000 0.288 66 R C -1.566 174.726 176.300 -0.012 0.000 1.039 66 R CA -0.690 55.334 56.100 -0.125 0.000 0.909 66 R CB 2.646 32.678 30.300 -0.447 0.000 1.195 66 R HN 0.284 nan 8.270 nan 0.000 0.438 67 V N 4.179 124.106 119.914 0.021 0.000 2.398 67 V HA 0.382 4.501 4.120 -0.001 0.000 0.286 67 V C -0.988 175.131 176.094 0.040 0.000 1.026 67 V CA -0.640 61.720 62.300 0.100 0.000 0.868 67 V CB 1.046 32.952 31.823 0.139 0.000 0.982 67 V HN 0.572 nan 8.190 nan 0.000 0.443 68 Y N 2.745 123.104 120.300 0.098 0.000 2.335 68 Y HA 0.589 5.138 4.550 -0.001 0.000 0.338 68 Y C 0.694 176.689 175.900 0.158 0.000 0.977 68 Y CA -0.456 57.704 58.100 0.100 0.000 1.114 68 Y CB 2.079 40.469 38.460 -0.117 0.000 1.182 68 Y HN 0.702 nan 8.280 nan 0.000 0.463 69 S N 0.333 116.248 115.700 0.357 0.000 2.664 69 S HA 0.690 5.159 4.470 -0.001 0.000 0.304 69 S C 0.731 175.480 174.600 0.249 0.000 1.099 69 S CA -0.411 57.962 58.200 0.289 0.000 1.003 69 S CB 1.567 64.934 63.200 0.279 0.000 1.092 69 S HN 1.428 nan 8.310 nan 0.000 0.525 70 G N 0.408 109.327 108.800 0.198 0.000 2.225 70 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.267 70 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.267 70 G C -0.096 174.899 174.900 0.158 0.000 1.024 70 G CA 0.288 45.478 45.100 0.150 0.000 0.784 70 G HN 0.673 nan 8.290 nan 0.000 0.507 71 I N -0.347 120.355 120.570 0.221 0.000 2.428 71 I HA 0.475 4.644 4.170 -0.001 0.000 0.296 71 I C 1.133 177.460 176.117 0.349 0.000 0.985 71 I CA -0.723 60.719 61.300 0.238 0.000 1.260 71 I CB 1.386 39.490 38.000 0.174 0.000 1.389 71 I HN 0.099 nan 8.210 nan 0.000 0.484 72 L N 6.206 127.592 121.223 0.272 0.000 2.541 72 L HA 0.362 4.701 4.340 -0.001 0.000 0.187 72 L C 0.326 177.426 176.870 0.384 0.000 1.098 72 L CA 0.969 55.966 54.840 0.261 0.000 0.846 72 L CB 0.046 42.177 42.059 0.119 0.000 1.151 72 L HN 0.595 nan 8.230 nan 0.000 0.492 73 N N -0.128 118.719 118.700 0.244 0.000 2.430 73 N HA 0.194 4.934 4.740 -0.001 0.000 0.292 73 N C 0.117 175.681 175.510 0.090 0.000 1.051 73 N CA -0.541 52.633 53.050 0.205 0.000 0.917 73 N CB 1.219 39.770 38.487 0.106 0.000 1.164 73 N HN 0.147 nan 8.380 nan 0.000 0.484 74 Q N 1.148 120.957 119.800 0.015 0.000 2.291 74 Q HA -0.122 4.217 4.340 -0.001 0.000 0.206 74 Q C 1.627 177.570 176.000 -0.096 0.000 0.976 74 Q CA 0.781 56.488 55.803 -0.160 0.000 0.875 74 Q CB -0.235 28.384 28.738 -0.198 0.000 0.927 74 Q HN 0.779 nan 8.270 nan 0.000 0.450 75 A N 1.055 123.856 122.820 -0.032 0.000 2.070 75 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 75 A C 1.799 179.365 177.584 -0.030 0.000 1.159 75 A CA 1.116 53.138 52.037 -0.025 0.000 0.656 75 A CB -0.282 18.719 19.000 0.001 0.000 0.800 75 A HN 0.395 nan 8.150 nan 0.000 0.453 76 E N -0.451 119.732 120.200 -0.029 0.000 2.338 76 E HA -0.003 4.346 4.350 -0.001 0.000 0.197 76 E C -0.140 176.427 176.600 -0.055 0.000 1.007 76 E CA 0.192 56.580 56.400 -0.020 0.000 0.849 76 E CB -0.119 29.584 29.700 0.006 0.000 0.774 76 E HN 0.644 nan 8.360 nan 0.000 0.506 77 I N 1.487 121.976 120.570 -0.135 0.000 2.337 77 I HA 0.250 4.419 4.170 -0.001 0.000 0.291 77 I C 0.099 176.144 176.117 -0.120 0.000 1.046 77 I CA -0.451 60.712 61.300 -0.229 0.000 1.324 77 I CB 0.953 38.627 38.000 -0.542 0.000 1.409 77 I HN -0.021 nan 8.210 nan 0.000 0.494 78 A N 4.676 127.469 122.820 -0.044 0.000 0.000 78 A HA 0.499 4.818 4.320 -0.001 0.000 0.000 78 A C 0.678 178.288 177.584 0.044 0.000 0.000 78 A CA -0.528 51.507 52.037 -0.004 0.000 0.000 78 A CB 0.942 19.945 19.000 0.005 0.000 0.000 78 A HN 0.725 nan 8.150 nan 0.000 0.000 79 E N 0.375 120.600 120.200 0.041 0.000 2.160 79 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 79 E C 0.053 176.705 176.600 0.087 0.000 0.991 79 E CA 1.759 58.195 56.400 0.060 0.000 0.810 79 E CB -0.281 29.441 29.700 0.038 0.000 0.742 79 E HN 0.549 nan 8.360 nan 0.000 0.466 80 D N 1.302 121.743 120.400 0.069 0.000 2.500 80 D HA 0.149 4.788 4.640 -0.001 0.000 0.219 80 D C -0.748 175.598 176.300 0.076 0.000 1.137 80 D CA -0.525 53.512 54.000 0.062 0.000 0.946 80 D CB 0.548 41.368 40.800 0.033 0.000 1.022 80 D HN 0.164 nan 8.370 nan 0.000 0.518 81 S N 0.914 116.642 115.700 0.046 0.000 2.566 81 S HA 0.869 5.338 4.470 -0.001 0.000 0.298 81 S C -0.479 174.000 174.600 -0.203 0.000 1.083 81 S CA -0.939 57.165 58.200 -0.160 0.000 0.978 81 S CB 1.373 64.415 63.200 -0.263 0.000 1.073 81 S HN 0.471 nan 8.310 nan 0.000 0.491 82 F N -1.472 118.169 119.950 -0.514 0.000 2.745 82 F HA 0.840 5.367 4.527 -0.001 0.000 0.316 82 F C -1.999 173.386 175.800 -0.692 0.000 1.155 82 F CA -1.977 55.557 58.000 -0.778 0.000 0.937 82 F CB 0.629 38.951 39.000 -1.129 0.000 1.361 82 F HN 0.461 nan 8.300 nan 0.000 0.472 83 F N 1.338 121.209 119.950 -0.131 0.000 2.436 83 F HA 0.682 5.208 4.527 -0.001 0.000 0.340 83 F C 0.883 176.729 175.800 0.078 0.000 1.113 83 F CA -0.757 57.177 58.000 -0.110 0.000 1.022 83 F CB 1.676 40.623 39.000 -0.090 0.000 1.128 83 F HN 0.835 nan 8.300 nan 0.000 0.466 84 G N 1.646 110.545 108.800 0.166 0.000 2.539 84 G HA2 0.477 4.436 3.960 -0.001 0.000 0.258 84 G HA3 0.477 4.436 3.960 -0.001 0.000 0.258 84 G C -1.106 173.856 174.900 0.104 0.000 1.202 84 G CA -0.494 44.718 45.100 0.187 0.000 0.851 84 G HN 0.459 nan 8.290 nan 0.000 0.556 85 V N 1.146 121.102 119.914 0.070 0.000 2.370 85 V HA 0.221 4.340 4.120 -0.001 0.000 0.283 85 V C 1.029 177.122 176.094 -0.002 0.000 1.023 85 V CA -0.345 61.967 62.300 0.020 0.000 0.857 85 V CB 1.258 33.096 31.823 0.025 0.000 0.985 85 V HN 1.000 nan 8.190 nan 0.000 0.443 86 Q N 3.488 123.264 119.800 -0.041 0.000 2.123 86 Q HA 0.131 4.470 4.340 -0.001 0.000 0.196 86 Q C 0.619 176.603 176.000 -0.027 0.000 0.958 86 Q CA 1.011 56.788 55.803 -0.044 0.000 0.841 86 Q CB 0.606 29.292 28.738 -0.087 0.000 0.915 86 Q HN 0.823 nan 8.270 nan 0.000 0.455 87 E N -0.247 119.936 120.200 -0.028 0.000 2.352 87 E HA 0.340 4.689 4.350 -0.001 0.000 0.280 87 E C -1.586 175.042 176.600 0.046 0.000 0.930 87 E CA -0.470 55.938 56.400 0.014 0.000 0.765 87 E CB 1.526 31.242 29.700 0.027 0.000 1.219 87 E HN 0.189 nan 8.360 nan 0.000 0.434 88 I N 5.009 125.616 120.570 0.062 0.000 2.339 88 I HA 0.355 4.525 4.170 -0.001 0.000 0.290 88 I C -0.284 175.902 176.117 0.115 0.000 0.994 88 I CA -0.620 60.729 61.300 0.083 0.000 1.191 88 I CB 1.122 39.156 38.000 0.056 0.000 1.343 88 I HN 0.401 nan 8.210 nan 0.000 0.458 89 I N 7.174 127.844 120.570 0.166 0.000 2.359 89 I HA 0.345 4.514 4.170 -0.001 0.000 0.284 89 I C -0.306 175.983 176.117 0.286 0.000 1.018 89 I CA -0.534 60.887 61.300 0.201 0.000 1.173 89 I CB 0.953 39.059 38.000 0.177 0.000 1.326 89 I HN 0.326 nan 8.210 nan 0.000 0.462 90 I N 4.943 125.654 120.570 0.236 0.000 2.385 90 I HA 0.212 4.381 4.170 -0.001 0.000 0.294 90 I C 0.669 176.970 176.117 0.307 0.000 0.988 90 I CA -0.460 60.965 61.300 0.208 0.000 1.265 90 I CB 0.987 39.062 38.000 0.125 0.000 1.388 90 I HN 0.514 nan 8.210 nan 0.000 0.480 91 H N 5.977 125.103 119.070 0.093 0.000 3.001 91 H HA -0.062 4.493 4.556 -0.001 0.000 0.334 91 H C 0.651 176.028 175.328 0.082 0.000 1.034 91 H CA 0.342 56.377 56.048 -0.022 0.000 1.420 91 H CB 1.029 30.508 29.762 -0.472 0.000 1.405 91 H HN 0.598 nan 8.280 nan 0.000 0.593 92 D N 2.709 123.171 120.400 0.104 0.000 2.263 92 D HA -0.176 4.463 4.640 -0.001 0.000 0.208 92 D C 0.928 177.291 176.300 0.104 0.000 0.971 92 D CA 1.087 55.155 54.000 0.114 0.000 0.867 92 D CB -0.092 40.738 40.800 0.049 0.000 0.929 92 D HN 0.608 nan 8.370 nan 0.000 0.492 93 Q N -1.178 118.721 119.800 0.165 0.000 2.319 93 Q HA 0.034 4.373 4.340 -0.001 0.000 0.202 93 Q C -0.402 175.486 176.000 -0.187 0.000 0.896 93 Q CA -0.452 55.218 55.803 -0.221 0.000 0.942 93 Q CB 0.160 28.388 28.738 -0.850 0.000 1.083 93 Q HN 0.394 nan 8.270 nan 0.000 0.510 94 Y N 1.337 121.605 120.300 -0.054 0.000 2.442 94 Y HA -0.011 4.538 4.550 -0.001 0.000 0.330 94 Y C 0.618 176.517 175.900 -0.001 0.000 1.129 94 Y CA 0.689 58.792 58.100 0.004 0.000 1.365 94 Y CB 0.538 39.015 38.460 0.029 0.000 1.233 94 Y HN -0.186 nan 8.280 nan 0.000 0.529 95 K N 5.229 125.057 120.400 -0.953 0.000 2.485 95 K HA 0.278 4.597 4.320 -0.001 0.000 0.200 95 K C -0.886 175.079 176.600 -1.058 0.000 1.344 95 K CA 0.390 56.224 56.287 -0.754 0.000 0.948 95 K CB 0.719 33.006 32.500 -0.354 0.000 1.454 95 K HN 0.774 nan 8.250 nan 0.000 0.502 96 M N -2.403 116.612 119.600 -0.976 0.000 2.534 96 M HA 0.524 5.004 4.480 -0.001 0.000 0.280 96 M C -0.037 176.172 176.300 -0.152 0.000 1.217 96 M CA -0.647 54.361 55.300 -0.487 0.000 0.893 96 M CB 1.763 34.196 32.600 -0.279 0.000 1.730 96 M HN -0.039 nan 8.290 nan 0.000 0.483 97 A N 0.989 123.852 122.820 0.072 0.000 1.884 97 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 97 A C 1.614 178.962 177.584 -0.392 0.000 1.197 97 A CA 2.696 54.720 52.037 -0.022 0.000 0.637 97 A CB -1.043 17.831 19.000 -0.210 0.000 0.827 97 A HN 1.004 nan 8.150 nan 0.000 0.450 98 E N 0.096 119.807 120.200 -0.814 0.000 2.331 98 E HA -0.067 4.283 4.350 -0.001 0.000 0.199 98 E C 1.784 178.104 176.600 -0.467 0.000 1.008 98 E CA 1.190 56.872 56.400 -1.196 0.000 0.843 98 E CB -0.138 28.933 29.700 -1.048 0.000 0.761 98 E HN 0.524 nan 8.360 nan 0.000 0.507 99 S N -0.531 115.014 115.700 -0.258 0.000 2.556 99 S HA 0.346 4.815 4.470 -0.001 0.000 0.216 99 S C 0.595 175.184 174.600 -0.018 0.000 0.970 99 S CA 0.256 58.390 58.200 -0.109 0.000 0.912 99 S CB 0.462 63.595 63.200 -0.111 0.000 0.790 99 S HN 0.480 nan 8.310 nan 0.000 0.504 100 G N 0.509 109.307 108.800 -0.003 0.000 2.685 100 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.387 100 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.387 100 G C -0.380 174.572 174.900 0.086 0.000 1.324 100 G CA -0.467 44.618 45.100 -0.025 0.000 0.878 100 G HN 0.321 nan 8.290 nan 0.000 0.527 101 Y N -1.819 118.462 120.300 -0.033 0.000 4.079 101 Y HA -0.194 4.355 4.550 -0.001 0.000 0.223 101 Y C 1.091 176.882 175.900 -0.181 0.000 1.155 101 Y CA 1.290 59.246 58.100 -0.241 0.000 1.805 101 Y CB -1.217 37.059 38.460 -0.307 0.000 1.571 101 Y HN 0.782 nan 8.280 nan 0.000 0.654 102 D N 1.740 122.135 120.400 -0.010 0.000 2.551 102 D HA 0.400 5.039 4.640 -0.001 0.000 0.223 102 D C -0.182 175.971 176.300 -0.245 0.000 1.144 102 D CA 0.382 54.347 54.000 -0.058 0.000 1.025 102 D CB -0.297 40.577 40.800 0.123 0.000 1.085 102 D HN 0.450 nan 8.370 nan 0.000 0.506 103 I N 0.965 121.308 120.570 -0.377 0.000 2.752 103 I HA 0.663 4.832 4.170 -0.001 0.000 0.295 103 I C -1.755 174.216 176.117 -0.242 0.000 1.219 103 I CA -0.581 60.491 61.300 -0.379 0.000 1.030 103 I CB 1.689 39.259 38.000 -0.717 0.000 1.259 103 I HN 0.253 nan 8.210 nan 0.000 0.423 104 A N 7.095 129.907 122.820 -0.012 0.000 2.606 104 A HA 0.821 5.140 4.320 -0.001 0.000 0.293 104 A C -2.143 175.609 177.584 0.281 0.000 1.082 104 A CA -0.544 51.603 52.037 0.184 0.000 0.685 104 A CB 1.807 20.829 19.000 0.036 0.000 1.284 104 A HN 0.624 nan 8.150 nan 0.000 0.408 105 L N 1.093 122.520 121.223 0.339 0.000 2.346 105 L HA 0.585 4.924 4.340 -0.001 0.000 0.276 105 L C -1.014 176.029 176.870 0.288 0.000 1.006 105 L CA -0.495 54.534 54.840 0.314 0.000 0.817 105 L CB 1.822 44.035 42.059 0.257 0.000 1.272 105 L HN 0.603 nan 8.230 nan 0.000 0.421 106 L N 3.668 125.049 121.223 0.263 0.000 2.298 106 L HA 0.451 4.790 4.340 -0.001 0.000 0.284 106 L C -0.194 176.692 176.870 0.026 0.000 1.013 106 L CA -0.525 54.394 54.840 0.132 0.000 0.824 106 L CB 1.663 43.768 42.059 0.078 0.000 1.221 106 L HN 0.519 nan 8.230 nan 0.000 0.418 107 K N 4.729 125.043 120.400 -0.144 0.000 2.285 107 K HA 0.471 4.790 4.320 -0.001 0.000 0.286 107 K C -0.591 175.789 176.600 -0.366 0.000 1.072 107 K CA -0.537 55.371 56.287 -0.630 0.000 0.913 107 K CB 0.739 32.852 32.500 -0.643 0.000 1.067 107 K HN 0.525 nan 8.250 nan 0.000 0.479 108 L N 3.899 124.887 121.223 -0.391 0.000 2.436 108 L HA 0.116 4.455 4.340 -0.001 0.000 0.265 108 L C 1.388 178.162 176.870 -0.161 0.000 1.168 108 L CA -0.164 54.557 54.840 -0.198 0.000 0.815 108 L CB 0.813 42.755 42.059 -0.195 0.000 1.109 108 L HN 0.767 nan 8.230 nan 0.000 0.462 109 E N 0.158 120.322 120.200 -0.059 0.000 2.204 109 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 109 E C 0.208 176.777 176.600 -0.052 0.000 0.989 109 E CA 1.115 57.481 56.400 -0.057 0.000 0.824 109 E CB 0.215 29.897 29.700 -0.029 0.000 0.756 109 E HN 0.814 nan 8.360 nan 0.000 0.477 110 T N -2.761 111.793 114.554 0.001 0.000 2.887 110 T HA 0.371 4.720 4.350 -0.001 0.000 0.292 110 T C -0.102 174.620 174.700 0.037 0.000 1.087 110 T CA -1.004 61.108 62.100 0.021 0.000 1.009 110 T CB 2.014 70.901 68.868 0.032 0.000 1.203 110 T HN -0.309 nan 8.240 nan 0.000 0.518 111 T N 1.425 115.983 114.554 0.007 0.000 2.889 111 T HA 0.494 4.843 4.350 -0.001 0.000 0.291 111 T C 0.075 174.774 174.700 -0.002 0.000 0.995 111 T CA -0.504 61.555 62.100 -0.069 0.000 1.092 111 T CB 0.969 69.775 68.868 -0.102 0.000 0.954 111 T HN 0.570 nan 8.240 nan 0.000 0.506 112 V N 4.604 124.383 119.914 -0.225 0.000 2.455 112 V HA 0.168 4.287 4.120 -0.001 0.000 0.273 112 V C 0.427 176.362 176.094 -0.265 0.000 1.045 112 V CA -0.773 61.392 62.300 -0.224 0.000 0.976 112 V CB 0.474 32.085 31.823 -0.354 0.000 0.993 112 V HN 0.739 nan 8.190 nan 0.000 0.475 113 N N 4.691 123.360 118.700 -0.051 0.000 2.415 113 N HA 0.247 4.986 4.740 -0.001 0.000 0.246 113 N C -0.516 174.999 175.510 0.009 0.000 1.078 113 N CA -0.255 52.738 53.050 -0.096 0.000 0.942 113 N CB 0.591 39.076 38.487 -0.004 0.000 1.140 113 N HN 0.461 nan 8.380 nan 0.000 0.501 114 Y N 1.210 121.541 120.300 0.052 0.000 2.550 114 Y HA 0.323 4.872 4.550 -0.001 0.000 0.343 114 Y C 1.060 176.989 175.900 0.050 0.000 1.245 114 Y CA -0.651 57.481 58.100 0.053 0.000 1.462 114 Y CB 0.290 38.780 38.460 0.051 0.000 1.340 114 Y HN 0.523 nan 8.280 nan 0.000 0.604 115 A N 1.051 124.009 122.820 0.230 0.000 2.536 115 A HA 0.361 4.680 4.320 -0.001 0.000 0.293 115 A C 0.380 178.017 177.584 0.089 0.000 1.119 115 A CA -0.556 51.558 52.037 0.129 0.000 0.654 115 A CB 0.433 19.493 19.000 0.101 0.000 1.291 115 A HN 0.576 nan 8.150 nan 0.000 0.439 116 D N 0.585 121.015 120.400 0.051 0.000 2.218 116 D HA -0.124 4.515 4.640 -0.001 0.000 0.204 116 D C 1.958 178.256 176.300 -0.003 0.000 0.976 116 D CA 2.048 56.058 54.000 0.017 0.000 0.853 116 D CB 0.019 40.821 40.800 0.002 0.000 0.939 116 D HN 0.588 nan 8.370 nan 0.000 0.481 117 S N -0.378 115.335 115.700 0.021 0.000 2.501 117 S HA -0.046 4.423 4.470 -0.001 0.000 0.220 117 S C 0.754 175.376 174.600 0.037 0.000 0.997 117 S CA -0.237 57.970 58.200 0.012 0.000 0.919 117 S CB 0.099 63.321 63.200 0.037 0.000 0.778 117 S HN 0.345 nan 8.310 nan 0.000 0.523 118 Q N 0.640 120.488 119.800 0.081 0.000 2.334 118 Q HA 0.599 4.939 4.340 -0.001 0.000 0.249 118 Q C -0.988 175.108 176.000 0.160 0.000 0.909 118 Q CA -0.991 54.889 55.803 0.127 0.000 0.823 118 Q CB 1.478 30.326 28.738 0.183 0.000 1.353 118 Q HN 0.550 nan 8.270 nan 0.000 0.433 122 I N 0.852 121.365 120.570 -0.095 0.000 2.392 122 I HA 0.429 4.598 4.170 -0.001 0.000 0.295 122 I C 0.552 176.507 176.117 -0.269 0.000 0.985 122 I CA -0.256 60.800 61.300 -0.407 0.000 1.221 122 I CB 1.616 39.037 38.000 -0.964 0.000 1.366 122 I HN 0.572 nan 8.210 nan 0.000 0.467 123 S N 7.230 122.753 115.700 -0.295 0.000 2.549 123 S HA 0.301 4.771 4.470 -0.001 0.000 0.283 123 S C -0.231 174.294 174.600 -0.125 0.000 1.320 123 S CA -0.515 57.563 58.200 -0.203 0.000 1.058 123 S CB 0.295 63.318 63.200 -0.294 0.000 0.882 123 S HN 0.547 nan 8.310 nan 0.000 0.498 124 L N 5.723 126.933 121.223 -0.022 0.000 2.418 124 L HA 0.442 4.781 4.340 -0.001 0.000 0.265 124 L C -1.628 175.330 176.870 0.146 0.000 1.143 124 L CA -2.126 52.744 54.840 0.049 0.000 0.809 124 L CB 0.604 42.697 42.059 0.057 0.000 1.124 124 L HN 0.600 nan 8.230 nan 0.000 0.456 125 P HA 0.043 nan 4.420 nan 0.000 0.274 125 P C -0.778 176.608 177.300 0.144 0.000 1.231 125 P CA -0.350 62.877 63.100 0.212 0.000 0.790 125 P CB 1.444 33.230 31.700 0.145 0.000 0.951 126 S N 1.206 116.978 115.700 0.120 0.000 2.585 126 S HA 0.168 4.637 4.470 -0.001 0.000 0.277 126 S C 1.259 175.889 174.600 0.050 0.000 1.241 126 S CA -0.608 57.638 58.200 0.076 0.000 1.041 126 S CB 0.403 63.642 63.200 0.064 0.000 0.987 126 S HN 0.299 nan 8.310 nan 0.000 0.512 127 K N 2.678 123.103 120.400 0.041 0.000 2.211 127 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 127 K C 1.932 178.538 176.600 0.010 0.000 1.047 127 K CA 1.305 57.609 56.287 0.028 0.000 0.935 127 K CB -0.470 32.045 32.500 0.025 0.000 0.728 127 K HN 0.802 nan 8.250 nan 0.000 0.452 128 G N 1.089 109.891 108.800 0.004 0.000 2.484 128 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.218 128 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.218 128 G C 0.777 175.655 174.900 -0.037 0.000 1.130 128 G CA 0.426 45.517 45.100 -0.014 0.000 0.784 128 G HN 0.209 nan 8.290 nan 0.000 0.543 129 D N 0.170 120.549 120.400 -0.036 0.000 2.324 129 D HA 0.047 4.687 4.640 -0.001 0.000 0.235 129 D C 2.009 178.260 176.300 -0.082 0.000 1.095 129 D CA -0.035 53.913 54.000 -0.087 0.000 0.871 129 D CB 0.050 40.797 40.800 -0.089 0.000 0.906 129 D HN 0.256 nan 8.370 nan 0.000 0.522 130 R N 0.727 121.205 120.500 -0.036 0.000 2.339 130 R HA -0.012 4.327 4.340 -0.001 0.000 0.199 130 R C 0.274 176.540 176.300 -0.056 0.000 1.018 130 R CA 0.247 56.336 56.100 -0.019 0.000 1.036 130 R CB -0.329 29.970 30.300 -0.001 0.000 0.899 130 R HN 0.357 nan 8.270 nan 0.000 0.473 131 N N 0.386 119.027 118.700 -0.098 0.000 3.194 131 N HA 0.231 4.970 4.740 -0.001 0.000 0.271 131 N C -0.844 174.562 175.510 -0.174 0.000 1.308 131 N CA -0.268 52.717 53.050 -0.108 0.000 1.042 131 N CB 0.556 38.990 38.487 -0.089 0.000 1.310 131 N HN -0.004 nan 8.380 nan 0.000 0.502 132 I N 1.867 122.219 120.570 -0.362 0.000 2.700 132 I HA 0.114 4.284 4.170 -0.001 0.000 0.272 132 I C -0.987 175.017 176.117 -0.189 0.000 1.293 132 I CA -0.787 60.384 61.300 -0.215 0.000 0.989 132 I CB 0.483 38.411 38.000 -0.121 0.000 1.301 132 I HN 0.264 nan 8.210 nan 0.000 0.525 133 Y N 3.104 123.365 120.300 -0.064 0.000 2.650 133 Y HA 0.061 4.611 4.550 -0.001 0.000 0.331 133 Y C 1.862 177.734 175.900 -0.047 0.000 1.165 133 Y CA 0.271 58.338 58.100 -0.055 0.000 1.473 133 Y CB 0.438 38.869 38.460 -0.047 0.000 1.224 133 Y HN 0.542 nan 8.280 nan 0.000 0.533 134 T N -2.974 111.639 114.554 0.099 0.000 3.040 134 T HA 0.125 4.474 4.350 -0.001 0.000 0.266 134 T C -0.033 174.704 174.700 0.062 0.000 1.005 134 T CA -0.141 61.987 62.100 0.047 0.000 0.906 134 T CB 0.091 68.969 68.868 0.017 0.000 1.082 134 T HN 0.459 nan 8.240 nan 0.000 0.531 135 D N 1.187 121.658 120.400 0.118 0.000 2.513 135 D HA 0.366 5.005 4.640 -0.001 0.000 0.295 135 D C -1.104 175.383 176.300 0.312 0.000 1.202 135 D CA -0.445 53.671 54.000 0.193 0.000 0.849 135 D CB -0.038 40.873 40.800 0.185 0.000 1.116 135 D HN 0.310 nan 8.370 nan 0.000 0.502 136 c N 2.058 120.752 118.600 0.156 0.000 2.382 136 c HA 0.681 5.250 4.570 -0.001 0.000 0.327 136 c C -0.619 173.505 174.090 0.057 0.000 1.250 136 c CA -0.715 55.728 56.329 0.189 0.000 1.707 136 c CB -0.011 42.487 42.510 -0.019 0.000 2.272 136 c HN 0.496 nan 8.230 nan 0.000 0.506 137 W N 1.403 122.774 121.300 0.118 0.000 2.915 137 W HA 0.646 5.305 4.660 -0.002 0.000 0.337 137 W C -0.466 175.919 176.519 -0.223 0.000 1.102 137 W CA -0.640 56.680 57.345 -0.042 0.000 1.224 137 W CB 1.279 30.698 29.460 -0.069 0.000 1.416 137 W HN 0.449 nan 8.180 nan 0.000 0.503 138 V N 3.849 123.747 119.914 -0.026 0.000 2.513 138 V HA 0.855 4.974 4.120 -0.001 0.000 0.299 138 V C -0.379 175.603 176.094 -0.187 0.000 1.035 138 V CA -0.281 61.974 62.300 -0.075 0.000 0.889 138 V CB 1.398 33.242 31.823 0.035 0.000 0.988 138 V HN 0.613 nan 8.190 nan 0.000 0.440 139 T N 2.697 117.085 114.554 -0.276 0.000 2.906 139 T HA 0.990 5.339 4.350 -0.001 0.000 0.295 139 T C -0.171 174.357 174.700 -0.286 0.000 1.075 139 T CA -0.246 61.606 62.100 -0.414 0.000 1.005 139 T CB 1.750 70.132 68.868 -0.809 0.000 1.136 139 T HN 1.738 nan 8.240 nan 0.000 0.498 140 G N -0.482 108.091 108.800 -0.379 0.000 2.321 140 G HA2 0.349 4.308 3.960 -0.001 0.000 0.298 140 G HA3 0.349 4.308 3.960 -0.001 0.000 0.298 140 G C -1.219 173.470 174.900 -0.352 0.000 1.385 140 G CA -0.851 44.077 45.100 -0.286 0.000 0.856 140 G HN 0.688 nan 8.290 nan 0.000 0.584 141 W N 1.139 122.375 121.300 -0.106 0.000 3.102 141 W HA 0.377 5.037 4.660 -0.001 0.000 0.401 141 W C 1.160 177.612 176.519 -0.112 0.000 1.070 141 W CA -0.062 57.176 57.345 -0.177 0.000 1.921 141 W CB 0.824 30.039 29.460 -0.408 0.000 1.118 141 W HN 0.825 nan 8.180 nan 0.000 0.647 142 G N 0.162 109.053 108.800 0.152 0.000 2.631 142 G HA2 0.059 4.018 3.960 -0.001 0.000 0.271 142 G HA3 0.059 4.018 3.960 -0.001 0.000 0.271 142 G C -0.693 174.369 174.900 0.270 0.000 1.302 142 G CA -0.361 44.846 45.100 0.180 0.000 1.002 142 G HN -0.081 nan 8.290 nan 0.000 0.519 143 Y N -0.890 119.449 120.300 0.065 0.000 2.683 143 Y HA 0.087 4.636 4.550 -0.001 0.000 0.340 143 Y C 1.885 177.805 175.900 0.033 0.000 1.245 143 Y CA 0.040 58.168 58.100 0.047 0.000 1.485 143 Y CB 0.581 39.069 38.460 0.046 0.000 1.328 143 Y HN 0.458 nan 8.280 nan 0.000 0.603 144 R N 1.112 121.706 120.500 0.158 0.000 2.334 144 R HA 0.127 4.466 4.340 -0.001 0.000 0.216 144 R C -0.434 175.910 176.300 0.074 0.000 0.905 144 R CA 0.138 56.290 56.100 0.087 0.000 1.064 144 R CB 0.272 30.599 30.300 0.045 0.000 1.046 144 R HN 0.682 nan 8.270 nan 0.000 0.508 145 K N -2.270 118.191 120.400 0.101 0.000 2.610 145 K HA 0.064 4.383 4.320 -0.001 0.000 0.278 145 K C -0.205 176.481 176.600 0.143 0.000 0.964 145 K CA -0.876 55.460 56.287 0.081 0.000 0.859 145 K CB 0.557 33.072 32.500 0.025 0.000 1.434 145 K HN -0.231 nan 8.250 nan 0.000 0.410 146 L N 1.084 122.386 121.223 0.131 0.000 2.011 146 L HA -0.143 4.196 4.340 -0.001 0.000 0.225 146 L C 0.371 177.378 176.870 0.227 0.000 1.084 146 L CA 1.984 56.928 54.840 0.174 0.000 0.791 146 L CB -0.333 41.788 42.059 0.104 0.000 0.898 146 L HN 0.658 nan 8.230 nan 0.000 0.440 147 R N 0.545 121.094 120.500 0.081 0.000 2.369 147 R HA 0.245 4.584 4.340 -0.001 0.000 0.310 147 R C -0.782 175.401 176.300 -0.196 0.000 1.141 147 R CA -0.167 55.932 56.100 -0.002 0.000 1.116 147 R CB 0.499 30.801 30.300 0.003 0.000 1.135 147 R HN 0.343 nan 8.270 nan 0.000 0.529 148 D N 1.307 121.337 120.400 -0.618 0.000 3.402 148 D HA 0.407 5.046 4.640 -0.001 0.000 0.287 148 D C -0.710 174.883 176.300 -1.178 0.000 1.365 148 D CA -0.235 53.308 54.000 -0.761 0.000 1.012 148 D CB 1.299 41.774 40.800 -0.541 0.000 1.325 148 D HN 0.289 nan 8.370 nan 0.000 0.627 152 Q N 3.098 122.985 119.800 0.145 0.000 2.306 152 Q HA 0.275 4.615 4.340 -0.001 0.000 0.241 152 Q C 0.829 176.951 176.000 0.203 0.000 0.948 152 Q CA -0.156 55.732 55.803 0.140 0.000 0.886 152 Q CB 1.524 30.340 28.738 0.130 0.000 1.227 152 Q HN 0.639 nan 8.270 nan 0.000 0.457 153 N N 0.713 119.503 118.700 0.150 0.000 2.135 153 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 153 N C -0.373 175.311 175.510 0.290 0.000 1.027 153 N CA 0.999 54.142 53.050 0.155 0.000 0.849 153 N CB 0.406 38.942 38.487 0.081 0.000 1.002 153 N HN 0.390 nan 8.380 nan 0.000 0.425 154 T N 1.585 116.265 114.554 0.210 0.000 2.799 154 T HA 0.278 4.628 4.350 -0.001 0.000 0.286 154 T C -0.305 174.387 174.700 -0.013 0.000 0.973 154 T CA -0.687 61.508 62.100 0.158 0.000 1.035 154 T CB 1.229 70.139 68.868 0.070 0.000 0.932 154 T HN 0.146 nan 8.240 nan 0.000 0.469 155 L N 4.465 125.548 121.223 -0.233 0.000 2.601 155 L HA 0.082 4.422 4.340 -0.001 0.000 0.277 155 L C 0.235 176.878 176.870 -0.379 0.000 1.219 155 L CA 0.749 55.098 54.840 -0.817 0.000 0.915 155 L CB 0.130 41.678 42.059 -0.851 0.000 1.160 155 L HN 0.518 nan 8.230 nan 0.000 0.494 156 Q N 4.979 124.560 119.800 -0.365 0.000 2.215 156 Q HA 0.511 4.850 4.340 -0.001 0.000 0.256 156 Q C -0.822 175.077 176.000 -0.168 0.000 0.972 156 Q CA -0.631 55.073 55.803 -0.164 0.000 0.889 156 Q CB 1.934 30.615 28.738 -0.095 0.000 1.281 156 Q HN 0.700 nan 8.270 nan 0.000 0.456 157 K N -1.351 119.040 120.400 -0.015 0.000 2.502 157 K HA 0.891 5.210 4.320 -0.001 0.000 0.257 157 K C -1.630 175.098 176.600 0.213 0.000 0.938 157 K CA -1.029 55.293 56.287 0.060 0.000 0.819 157 K CB 2.121 34.772 32.500 0.252 0.000 1.333 157 K HN 0.493 nan 8.250 nan 0.000 0.434 158 A N 2.124 125.071 122.820 0.212 0.000 2.459 158 A HA 0.415 4.734 4.320 -0.001 0.000 0.296 158 A C -1.503 175.975 177.584 -0.178 0.000 1.039 158 A CA -0.878 51.200 52.037 0.069 0.000 0.698 158 A CB 1.609 20.628 19.000 0.031 0.000 1.261 158 A HN 0.755 nan 8.150 nan 0.000 0.405 159 K N 2.480 122.488 120.400 -0.653 0.000 2.234 159 K HA 0.683 5.002 4.320 -0.001 0.000 0.282 159 K C -1.195 175.178 176.600 -0.378 0.000 1.039 159 K CA -0.092 55.539 56.287 -1.094 0.000 0.928 159 K CB 0.376 32.007 32.500 -1.448 0.000 1.039 159 K HN 0.630 nan 8.250 nan 0.000 0.470 160 I N 6.330 126.694 120.570 -0.343 0.000 2.607 160 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 160 I C -2.279 173.623 176.117 -0.360 0.000 1.129 160 I CA -2.441 58.678 61.300 -0.302 0.000 1.042 160 I CB 2.301 40.185 38.000 -0.192 0.000 1.242 160 I HN 0.611 nan 8.210 nan 0.000 0.421 161 P HA 0.232 nan 4.420 nan 0.000 0.278 161 P C -0.908 176.236 177.300 -0.262 0.000 1.238 161 P CA -0.476 62.426 63.100 -0.330 0.000 0.794 161 P CB 1.198 32.681 31.700 -0.361 0.000 0.955 162 L N 2.900 124.026 121.223 -0.162 0.000 2.436 162 L HA 0.283 4.622 4.340 -0.001 0.000 0.265 162 L C 0.642 177.452 176.870 -0.099 0.000 1.168 162 L CA -0.203 54.565 54.840 -0.121 0.000 0.815 162 L CB 0.693 42.718 42.059 -0.058 0.000 1.109 162 L HN 0.286 nan 8.230 nan 0.000 0.462 163 V N -1.950 117.921 119.914 -0.073 0.000 2.823 163 V HA 0.756 4.875 4.120 -0.001 0.000 0.312 163 V C 0.079 176.159 176.094 -0.023 0.000 1.072 163 V CA -0.799 61.471 62.300 -0.050 0.000 0.937 163 V CB 1.378 33.174 31.823 -0.044 0.000 1.013 163 V HN 0.876 nan 8.190 nan 0.000 0.430 164 T N 0.007 114.553 114.554 -0.014 0.000 2.903 164 T HA 0.062 4.412 4.350 -0.001 0.000 0.314 164 T C 1.149 175.856 174.700 0.012 0.000 1.078 164 T CA 0.622 62.721 62.100 -0.000 0.000 1.114 164 T CB 0.333 69.201 68.868 -0.000 0.000 0.987 164 T HN 0.998 nan 8.240 nan 0.000 0.548 165 N N 1.239 119.952 118.700 0.021 0.000 2.223 165 N HA -0.190 4.549 4.740 -0.001 0.000 0.185 165 N C 1.495 177.031 175.510 0.044 0.000 1.016 165 N CA 1.510 54.581 53.050 0.035 0.000 0.863 165 N CB -0.081 38.434 38.487 0.046 0.000 0.983 165 N HN 0.778 nan 8.380 nan 0.000 0.429 166 E N 0.235 120.455 120.200 0.034 0.000 2.106 166 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 166 E C 1.719 178.340 176.600 0.036 0.000 0.984 166 E CA 1.025 57.446 56.400 0.035 0.000 0.806 166 E CB -0.046 29.667 29.700 0.023 0.000 0.750 166 E HN 0.504 nan 8.360 nan 0.000 0.458 167 E N 0.849 121.064 120.200 0.026 0.000 2.072 167 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 167 E C 2.036 178.659 176.600 0.038 0.000 0.985 167 E CA 1.206 57.619 56.400 0.021 0.000 0.801 167 E CB -0.534 29.169 29.700 0.006 0.000 0.750 167 E HN 0.165 nan 8.360 nan 0.000 0.452 168 c N 0.270 118.904 118.600 0.056 0.000 2.446 168 c HA -0.057 4.512 4.570 -0.001 0.000 0.277 168 c C 2.717 176.915 174.090 0.180 0.000 1.275 168 c CA 1.336 57.731 56.329 0.110 0.000 1.727 168 c CB -1.004 41.552 42.510 0.077 0.000 2.010 168 c HN 0.624 nan 8.230 nan 0.000 0.486 169 Q N 1.121 121.004 119.800 0.138 0.000 2.135 169 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 169 Q C 2.116 178.199 176.000 0.137 0.000 0.981 169 Q CA 1.922 57.821 55.803 0.160 0.000 0.856 169 Q CB -0.389 28.416 28.738 0.111 0.000 0.902 169 Q HN 0.641 nan 8.270 nan 0.000 0.425 170 K N -0.762 119.686 120.400 0.081 0.000 2.147 170 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 170 K C 1.682 178.285 176.600 0.006 0.000 1.049 170 K CA 1.041 57.353 56.287 0.041 0.000 0.936 170 K CB 0.136 32.648 32.500 0.019 0.000 0.722 170 K HN 0.109 nan 8.250 nan 0.000 0.446 171 R N -0.542 119.946 120.500 -0.020 0.000 2.297 171 R HA 0.078 4.417 4.340 -0.001 0.000 0.197 171 R C -0.027 176.007 176.300 -0.444 0.000 0.943 171 R CA 0.543 56.512 56.100 -0.218 0.000 1.038 171 R CB 0.022 30.162 30.300 -0.267 0.000 0.957 171 R HN 0.170 nan 8.270 nan 0.000 0.484 172 Y N -1.036 119.323 120.300 0.099 0.000 2.442 172 Y HA 0.352 4.901 4.550 -0.002 0.000 0.344 172 Y C 1.404 177.428 175.900 0.206 0.000 0.976 172 Y CA -0.413 57.809 58.100 0.204 0.000 1.040 172 Y CB 2.043 40.651 38.460 0.245 0.000 1.228 172 Y HN 0.154 nan 8.280 nan 0.000 0.451 173 G N 1.094 109.989 108.800 0.158 0.000 2.493 173 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.258 173 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.258 173 G C 0.059 174.829 174.900 -0.215 0.000 1.042 173 G CA 1.885 46.970 45.100 -0.026 0.000 0.677 173 G HN 0.759 nan 8.290 nan 0.000 0.605 174 H N -1.487 117.679 119.070 0.160 0.000 2.858 174 H HA 0.718 5.274 4.556 -0.001 0.000 0.318 174 H C 0.047 175.443 175.328 0.113 0.000 1.419 174 H CA -0.601 55.515 56.048 0.115 0.000 1.373 174 H CB 1.108 30.977 29.762 0.177 0.000 1.915 174 H HN 0.116 nan 8.280 nan 0.000 0.704 175 K N 1.627 122.161 120.400 0.224 0.000 2.507 175 K HA 0.282 4.601 4.320 -0.001 0.000 0.253 175 K C -1.265 175.432 176.600 0.162 0.000 0.969 175 K CA -0.532 55.843 56.287 0.146 0.000 0.908 175 K CB 0.480 33.027 32.500 0.079 0.000 1.127 175 K HN 0.385 nan 8.250 nan 0.000 0.437 176 I N 5.248 125.912 120.570 0.157 0.000 2.281 176 I HA 0.046 4.216 4.170 -0.001 0.000 0.293 176 I C 0.983 177.146 176.117 0.076 0.000 1.085 176 I CA -0.170 61.203 61.300 0.121 0.000 1.257 176 I CB 0.074 38.138 38.000 0.107 0.000 1.430 176 I HN 0.665 nan 8.210 nan 0.000 0.489 177 T N 2.689 117.263 114.554 0.034 0.000 2.847 177 T HA 0.194 4.544 4.350 -0.001 0.000 0.279 177 T C 1.530 176.212 174.700 -0.031 0.000 0.984 177 T CA -0.361 61.732 62.100 -0.012 0.000 0.988 177 T CB 0.838 69.628 68.868 -0.130 0.000 1.040 177 T HN 0.669 nan 8.240 nan 0.000 0.528 178 H N -0.057 118.997 119.070 -0.027 0.000 2.563 178 H HA 0.156 4.711 4.556 -0.001 0.000 0.272 178 H C 0.806 176.100 175.328 -0.057 0.000 1.005 178 H CA 0.405 56.433 56.048 -0.033 0.000 1.171 178 H CB -0.160 29.580 29.762 -0.036 0.000 1.351 178 H HN 0.646 nan 8.280 nan 0.000 0.602 179 K N 0.451 120.591 120.400 -0.432 0.000 2.387 179 K HA 0.265 4.584 4.320 -0.001 0.000 0.198 179 K C 0.077 176.615 176.600 -0.102 0.000 1.022 179 K CA 0.001 56.083 56.287 -0.341 0.000 1.128 179 K CB 0.545 32.711 32.500 -0.556 0.000 0.853 179 K HN 0.257 nan 8.250 nan 0.000 0.523 180 M N 0.652 120.217 119.600 -0.059 0.000 2.690 180 M HA 0.502 4.981 4.480 -0.001 0.000 0.302 180 M C -1.063 175.246 176.300 0.015 0.000 1.234 180 M CA -0.903 54.399 55.300 0.003 0.000 0.853 180 M CB 2.589 35.194 32.600 0.008 0.000 1.748 180 M HN -0.076 nan 8.290 nan 0.000 0.469 181 I N 0.376 120.964 120.570 0.030 0.000 2.692 181 I HA 0.545 4.714 4.170 -0.001 0.000 0.293 181 I C -1.640 174.503 176.117 0.043 0.000 1.200 181 I CA -0.401 60.913 61.300 0.023 0.000 1.036 181 I CB 1.536 39.543 38.000 0.013 0.000 1.258 181 I HN 0.789 nan 8.210 nan 0.000 0.421 182 c N 5.475 124.079 118.600 0.007 0.000 2.562 182 c HA 1.010 5.580 4.570 -0.001 0.000 0.332 182 c C 0.023 174.101 174.090 -0.020 0.000 1.201 182 c CA -0.416 55.926 56.329 0.023 0.000 1.803 182 c CB 1.024 43.518 42.510 -0.027 0.000 2.328 182 c HN 0.847 nan 8.230 nan 0.000 0.500 183 A N 0.828 123.658 122.820 0.017 0.000 2.517 183 A HA 0.735 5.054 4.320 -0.001 0.000 0.297 183 A C -1.778 175.772 177.584 -0.055 0.000 1.050 183 A CA -0.384 51.600 52.037 -0.088 0.000 0.694 183 A CB 0.592 19.458 19.000 -0.224 0.000 1.277 183 A HN 0.759 nan 8.150 nan 0.000 0.400 184 Y N 0.940 121.226 120.300 -0.024 0.000 2.323 184 Y HA 0.456 5.005 4.550 -0.002 0.000 0.331 184 Y C 1.669 177.556 175.900 -0.021 0.000 1.092 184 Y CA -0.189 57.895 58.100 -0.026 0.000 1.150 184 Y CB 1.594 40.036 38.460 -0.030 0.000 1.200 184 Y HN 0.946 nan 8.280 nan 0.000 0.472 185 R N 1.703 122.272 120.500 0.114 0.000 2.139 185 R HA -0.184 4.156 4.340 -0.001 0.000 0.243 185 R C 1.467 177.803 176.300 0.060 0.000 1.145 185 R CA 2.192 58.327 56.100 0.058 0.000 0.976 185 R CB 0.068 30.393 30.300 0.041 0.000 0.866 185 R HN 0.810 nan 8.270 nan 0.000 0.449 186 E N -0.297 119.955 120.200 0.087 0.000 2.474 186 E HA 0.110 4.459 4.350 -0.001 0.000 0.195 186 E C 0.352 176.981 176.600 0.049 0.000 1.039 186 E CA 0.541 56.968 56.400 0.047 0.000 0.881 186 E CB 0.040 29.753 29.700 0.022 0.000 0.970 186 E HN 0.346 nan 8.360 nan 0.000 0.486 187 G N 2.244 111.107 108.800 0.104 0.000 2.825 187 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.686 187 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.686 187 G C -0.683 174.246 174.900 0.048 0.000 1.362 187 G CA 0.019 45.179 45.100 0.099 0.000 0.975 187 G HN 0.273 nan 8.290 nan 0.000 0.594 188 K N 0.441 120.875 120.400 0.055 0.000 6.706 188 K HA -0.071 4.248 4.320 -0.001 0.000 0.669 188 K C -0.224 176.461 176.600 0.142 0.000 2.465 188 K CA 1.802 58.148 56.287 0.098 0.000 1.801 188 K CB -0.069 32.509 32.500 0.129 0.000 1.883 188 K HN 1.109 nan 8.250 nan 0.000 0.285 189 D N -0.537 119.918 120.400 0.091 0.000 2.764 189 D HA 0.572 5.212 4.640 -0.001 0.000 0.293 189 D C -1.523 174.817 176.300 0.066 0.000 1.287 189 D CA 0.206 54.256 54.000 0.084 0.000 0.768 189 D CB 1.257 42.098 40.800 0.068 0.000 1.288 189 D HN 0.473 nan 8.370 nan 0.000 0.426 190 A N -0.111 122.745 122.820 0.061 0.000 2.257 190 A HA 0.750 5.069 4.320 -0.001 0.000 0.289 190 A C 0.051 177.643 177.584 0.013 0.000 1.095 190 A CA -0.135 51.924 52.037 0.037 0.000 0.836 190 A CB 0.782 19.797 19.000 0.025 0.000 1.111 190 A HN 0.660 nan 8.150 nan 0.000 0.497 191 c N -0.745 117.864 118.600 0.015 0.000 3.258 191 c HA 0.641 5.210 4.570 -0.001 0.000 0.376 191 c C -0.265 173.789 174.090 -0.061 0.000 1.869 191 c CA -0.771 55.561 56.329 0.005 0.000 1.189 191 c CB 0.790 43.347 42.510 0.078 0.000 2.230 191 c HN 1.042 nan 8.230 nan 0.000 0.432 192 K N 0.475 120.756 120.400 -0.199 0.000 2.453 192 K HA 0.419 4.738 4.320 -0.001 0.000 0.280 192 K C 0.849 177.229 176.600 -0.368 0.000 1.045 192 K CA 1.841 57.869 56.287 -0.432 0.000 1.059 192 K CB -0.185 31.745 32.500 -0.949 0.000 0.901 192 K HN 1.437 nan 8.250 nan 0.000 0.475 193 G N 3.598 112.334 108.800 -0.106 0.000 2.238 193 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 193 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 193 G C 0.480 175.548 174.900 0.282 0.000 0.996 193 G CA 0.187 45.368 45.100 0.136 0.000 0.632 193 G HN 0.709 nan 8.290 nan 0.000 0.503 194 D N 1.040 121.525 120.400 0.141 0.000 2.348 194 D HA 0.185 4.824 4.640 -0.001 0.000 0.211 194 D C 1.335 177.713 176.300 0.131 0.000 0.998 194 D CA 0.648 54.736 54.000 0.146 0.000 0.873 194 D CB 0.141 40.983 40.800 0.071 0.000 0.925 194 D HN 0.334 nan 8.370 nan 0.000 0.524 195 S N -0.399 115.368 115.700 0.111 0.000 2.599 195 S HA 0.219 4.688 4.470 -0.001 0.000 0.303 195 S C 1.573 176.214 174.600 0.069 0.000 1.267 195 S CA 0.974 59.245 58.200 0.119 0.000 1.055 195 S CB 0.716 64.033 63.200 0.195 0.000 0.790 195 S HN 0.504 nan 8.310 nan 0.000 0.500 196 G N 2.303 111.135 108.800 0.054 0.000 2.253 196 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.251 196 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.251 196 G C 0.584 175.548 174.900 0.106 0.000 0.998 196 G CA 0.300 45.422 45.100 0.037 0.000 0.621 196 G HN 1.135 nan 8.290 nan 0.000 0.524 197 G N -0.462 108.416 108.800 0.130 0.000 2.466 197 G HA2 0.607 4.566 3.960 -0.001 0.000 0.279 197 G HA3 0.607 4.566 3.960 -0.001 0.000 0.279 197 G C 0.307 175.297 174.900 0.150 0.000 1.410 197 G CA 1.287 46.474 45.100 0.144 0.000 1.065 197 G HN 1.579 nan 8.290 nan 0.000 0.547 202 V N 1.488 121.320 119.914 -0.137 0.000 3.129 202 V HA -0.258 3.861 4.120 -0.001 0.000 0.240 202 V C 0.112 176.086 176.094 -0.200 0.000 1.932 202 V CA 1.362 63.579 62.300 -0.138 0.000 1.750 202 V CB 0.097 31.866 31.823 -0.090 0.000 0.873 202 V HN 0.598 nan 8.190 nan 0.000 0.471 203 W N 4.569 125.780 121.300 -0.149 0.000 2.287 203 W HA 0.571 5.231 4.660 0.000 0.000 0.313 203 W C 0.405 176.665 176.519 -0.431 0.000 1.267 203 W CA -0.111 57.124 57.345 -0.185 0.000 1.201 203 W CB 0.545 29.826 29.460 -0.298 0.000 1.196 203 W HN 0.651 nan 8.180 nan 0.000 0.536 210 V N 1.790 121.634 119.914 -0.116 0.000 2.407 210 V HA 0.457 4.576 4.120 -0.001 0.000 0.245 210 V C 1.283 177.329 176.094 -0.080 0.000 1.041 210 V CA 1.610 63.802 62.300 -0.181 0.000 1.040 210 V CB -0.153 31.406 31.823 -0.441 0.000 0.671 210 V HN 0.791 nan 8.190 nan 0.000 0.455 211 G N -1.159 107.600 108.800 -0.068 0.000 2.694 211 G HA2 0.700 4.660 3.960 -0.001 0.000 0.290 211 G HA3 0.700 4.660 3.960 -0.001 0.000 0.290 211 G C -1.577 173.396 174.900 0.122 0.000 1.386 211 G CA -0.624 44.491 45.100 0.024 0.000 0.872 211 G HN 0.056 nan 8.290 nan 0.000 0.475 212 I N 0.952 121.646 120.570 0.206 0.000 2.418 212 I HA 0.239 4.408 4.170 -0.001 0.000 0.287 212 I C 0.170 176.421 176.117 0.224 0.000 1.008 212 I CA -0.617 60.794 61.300 0.186 0.000 1.104 212 I CB 2.202 40.254 38.000 0.086 0.000 1.264 212 I HN 0.296 nan 8.210 nan 0.000 0.438 213 T N 3.986 118.666 114.554 0.210 0.000 2.822 213 T HA -0.016 4.333 4.350 -0.001 0.000 0.288 213 T C 0.782 175.438 174.700 -0.073 0.000 0.991 213 T CA 0.523 62.574 62.100 -0.081 0.000 1.176 213 T CB 0.807 69.679 68.868 0.006 0.000 0.951 213 T HN 0.771 nan 8.240 nan 0.000 0.526 214 S N 3.153 118.713 115.700 -0.233 0.000 3.393 214 S HA 0.443 4.912 4.470 -0.001 0.000 0.209 214 S C -0.648 173.949 174.600 -0.005 0.000 0.897 214 S CA -0.452 57.753 58.200 0.009 0.000 0.825 214 S CB 0.433 63.692 63.200 0.098 0.000 0.898 214 S HN 0.852 nan 8.310 nan 0.000 0.615 215 W N 0.181 121.277 121.300 -0.340 0.000 2.988 215 W HA 0.689 5.349 4.660 -0.001 0.000 0.355 215 W C -0.592 175.741 176.519 -0.311 0.000 1.233 215 W CA -0.637 56.515 57.345 -0.322 0.000 1.176 215 W CB 0.417 29.681 29.460 -0.327 0.000 1.477 215 W HN 0.628 nan 8.180 nan 0.000 0.582 216 G N 0.668 109.462 108.800 -0.011 0.000 2.556 216 G HA2 0.339 4.299 3.960 -0.001 0.000 0.294 216 G HA3 0.339 4.299 3.960 -0.001 0.000 0.294 216 G C -2.127 172.862 174.900 0.147 0.000 1.516 216 G CA -0.937 44.094 45.100 -0.116 0.000 0.824 216 G HN 0.468 nan 8.290 nan 0.000 0.535 217 E N 0.777 121.137 120.200 0.267 0.000 2.070 217 E HA 0.522 4.871 4.350 -0.001 0.000 0.282 217 E C 1.103 177.785 176.600 0.138 0.000 1.104 217 E CA 1.488 58.040 56.400 0.254 0.000 0.876 217 E CB 0.118 30.006 29.700 0.313 0.000 1.055 217 E HN 1.934 nan 8.360 nan 0.000 0.401 218 G N 3.150 112.013 108.800 0.106 0.000 2.569 218 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.259 218 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.259 218 G C -0.600 174.338 174.900 0.063 0.000 1.263 218 G CA -0.236 44.910 45.100 0.077 0.000 0.928 218 G HN 0.797 nan 8.290 nan 0.000 0.572 219 c N -0.247 118.389 118.600 0.059 0.000 2.516 219 c HA 0.816 5.386 4.570 -0.001 0.000 0.338 219 c C 1.075 175.196 174.090 0.051 0.000 1.132 219 c CA 0.917 57.277 56.329 0.053 0.000 1.310 219 c CB 0.364 42.914 42.510 0.067 0.000 1.898 219 c HN 2.681 nan 8.230 nan 0.000 0.452 220 A N 2.827 125.676 122.820 0.049 0.000 2.847 220 A HA -0.215 4.104 4.320 -0.001 0.000 0.263 220 A C 0.330 177.941 177.584 0.045 0.000 1.391 220 A CA 1.097 53.167 52.037 0.055 0.000 0.866 220 A CB -1.960 17.071 19.000 0.052 0.000 1.057 220 A HN 0.899 nan 8.150 nan 0.000 0.673 221 Q N -0.238 119.585 119.800 0.038 0.000 2.373 221 Q HA 0.357 4.696 4.340 -0.001 0.000 0.255 221 Q C 0.812 176.823 176.000 0.018 0.000 0.980 221 Q CA -0.118 55.700 55.803 0.025 0.000 0.882 221 Q CB 0.611 29.361 28.738 0.020 0.000 1.249 221 Q HN 0.787 nan 8.270 nan 0.000 0.438 222 R N 1.141 121.648 120.500 0.011 0.000 2.679 222 R HA -0.026 4.314 4.340 -0.001 0.000 0.268 222 R C -0.410 175.880 176.300 -0.017 0.000 1.044 222 R CA -0.029 56.075 56.100 0.008 0.000 1.105 222 R CB 0.210 30.513 30.300 0.005 0.000 0.989 222 R HN 0.704 nan 8.270 nan 0.000 0.447 223 E N 0.167 120.356 120.200 -0.019 0.000 2.539 223 E HA -0.222 4.127 4.350 -0.001 0.000 0.253 223 E C -0.741 175.787 176.600 -0.119 0.000 1.145 223 E CA 0.648 57.014 56.400 -0.056 0.000 0.738 223 E CB -0.565 29.098 29.700 -0.061 0.000 1.308 223 E HN 0.543 nan 8.360 nan 0.000 0.409 224 R N -0.534 119.919 120.500 -0.078 0.000 2.718 224 R HA 0.266 4.605 4.340 -0.001 0.000 0.266 224 R C -2.744 173.581 176.300 0.042 0.000 1.776 224 R CA -1.822 54.220 56.100 -0.097 0.000 1.567 224 R CB 0.922 31.186 30.300 -0.060 0.000 1.336 224 R HN -0.014 nan 8.270 nan 0.000 0.619 225 P HA 0.056 nan 4.420 nan 0.000 0.270 225 P C 0.530 177.837 177.300 0.012 0.000 1.223 225 P CA -0.008 63.127 63.100 0.058 0.000 0.785 225 P CB 0.753 32.482 31.700 0.049 0.000 0.923 226 G N 0.632 109.424 108.800 -0.014 0.000 2.467 226 G HA2 0.426 4.386 3.960 -0.001 0.000 0.257 226 G HA3 0.426 4.386 3.960 -0.001 0.000 0.257 226 G C -0.767 173.939 174.900 -0.322 0.000 1.227 226 G CA -0.296 44.697 45.100 -0.180 0.000 0.835 226 G HN 0.341 nan 8.290 nan 0.000 0.556 227 V N 1.879 121.310 119.914 -0.806 0.000 2.483 227 V HA 0.510 4.629 4.120 -0.001 0.000 0.295 227 V C -0.905 174.718 176.094 -0.785 0.000 1.035 227 V CA -0.628 61.160 62.300 -0.853 0.000 0.896 227 V CB 0.940 31.702 31.823 -1.768 0.000 0.986 227 V HN 0.629 nan 8.190 nan 0.000 0.447 228 Y N 0.468 120.599 120.300 -0.281 0.000 2.570 228 Y HA 0.513 5.063 4.550 -0.001 0.000 0.345 228 Y C 0.684 176.544 175.900 -0.066 0.000 1.014 228 Y CA -1.063 56.957 58.100 -0.133 0.000 1.063 228 Y CB 1.676 40.078 38.460 -0.096 0.000 1.272 228 Y HN 0.513 nan 8.280 nan 0.000 0.477 229 T N 1.746 116.374 114.554 0.124 0.000 2.870 229 T HA 0.016 4.365 4.350 -0.001 0.000 0.300 229 T C 0.076 174.853 174.700 0.128 0.000 0.989 229 T CA -0.306 61.844 62.100 0.083 0.000 1.139 229 T CB -0.099 68.759 68.868 -0.017 0.000 0.920 229 T HN 0.393 nan 8.240 nan 0.000 0.537 230 N N 3.473 122.261 118.700 0.146 0.000 2.508 230 N HA 0.082 4.822 4.740 -0.001 0.000 0.253 230 N C 1.157 176.790 175.510 0.206 0.000 1.145 230 N CA -0.263 52.861 53.050 0.122 0.000 0.973 230 N CB 0.128 38.652 38.487 0.062 0.000 1.305 230 N HN 0.332 nan 8.380 nan 0.000 0.506 231 V N 3.412 123.433 119.914 0.178 0.000 2.324 231 V HA -0.241 3.878 4.120 -0.001 0.000 0.250 231 V C 2.269 178.491 176.094 0.213 0.000 1.060 231 V CA 1.667 64.102 62.300 0.225 0.000 1.042 231 V CB -0.595 31.308 31.823 0.132 0.000 0.650 231 V HN 0.577 nan 8.190 nan 0.000 0.450 232 V N 0.081 120.073 119.914 0.130 0.000 2.546 232 V HA -0.230 3.889 4.120 -0.001 0.000 0.254 232 V C 2.393 178.525 176.094 0.062 0.000 1.076 232 V CA 2.036 64.397 62.300 0.101 0.000 1.087 232 V CB -0.445 31.430 31.823 0.087 0.000 0.674 232 V HN 0.612 nan 8.190 nan 0.000 0.470 233 E N -0.993 119.205 120.200 -0.003 0.000 2.482 233 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 233 E C 0.772 177.132 176.600 -0.400 0.000 1.047 233 E CA 0.690 56.959 56.400 -0.218 0.000 0.869 233 E CB 0.020 29.481 29.700 -0.397 0.000 0.836 233 E HN 0.869 nan 8.360 nan 0.000 0.520 234 Y N -0.853 119.513 120.300 0.111 0.000 2.641 234 Y HA 0.026 4.575 4.550 -0.001 0.000 0.248 234 Y C 1.861 177.912 175.900 0.251 0.000 1.170 234 Y CA -0.269 57.955 58.100 0.207 0.000 1.201 234 Y CB 0.150 38.723 38.460 0.188 0.000 1.232 234 Y HN -0.113 nan 8.280 nan 0.000 0.537 235 V N -2.649 117.411 119.914 0.243 0.000 2.407 235 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 235 V C 1.681 177.866 176.094 0.151 0.000 1.055 235 V CA 2.213 64.619 62.300 0.176 0.000 1.049 235 V CB -0.130 31.759 31.823 0.110 0.000 0.662 235 V HN 0.178 nan 8.190 nan 0.000 0.455 236 D N -0.669 119.827 120.400 0.159 0.000 2.117 236 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 236 D C 1.649 178.046 176.300 0.161 0.000 0.982 236 D CA 1.773 55.849 54.000 0.126 0.000 0.828 236 D CB -0.372 40.500 40.800 0.120 0.000 0.967 236 D HN 0.740 nan 8.370 nan 0.000 0.464 237 W N 1.737 123.097 121.300 0.101 0.000 2.355 237 W HA -0.115 4.544 4.660 -0.002 0.000 0.309 237 W C 2.126 178.660 176.519 0.025 0.000 1.206 237 W CA 1.201 58.609 57.345 0.104 0.000 1.284 237 W CB -0.464 29.167 29.460 0.286 0.000 1.145 237 W HN -0.140 nan 8.180 nan 0.000 0.502 238 I N 0.306 120.969 120.570 0.155 0.000 2.163 238 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 238 I C 2.442 178.363 176.117 -0.326 0.000 1.085 238 I CA 1.588 62.797 61.300 -0.152 0.000 1.347 238 I CB -1.024 37.015 38.000 0.064 0.000 1.044 238 I HN 0.096 nan 8.210 nan 0.000 0.408 239 L N 1.036 122.156 121.223 -0.171 0.000 2.046 239 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 239 L C 2.497 179.223 176.870 -0.239 0.000 1.077 239 L CA 2.001 56.731 54.840 -0.184 0.000 0.747 239 L CB -0.734 41.276 42.059 -0.082 0.000 0.896 239 L HN 0.299 nan 8.230 nan 0.000 0.432 240 E N -0.798 119.262 120.200 -0.233 0.000 2.077 240 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 240 E C 1.683 178.072 176.600 -0.351 0.000 0.989 240 E CA 0.990 57.248 56.400 -0.237 0.000 0.800 240 E CB 0.040 29.630 29.700 -0.183 0.000 0.746 240 E HN 0.336 nan 8.360 nan 0.000 0.452 241 K N 0.066 120.116 120.400 -0.584 0.000 2.366 241 K HA -0.016 4.303 4.320 -0.001 0.000 0.198 241 K C 2.070 178.278 176.600 -0.655 0.000 1.044 241 K CA 1.372 57.270 56.287 -0.648 0.000 0.973 241 K CB 0.039 31.907 32.500 -1.054 0.000 0.767 241 K HN 0.353 nan 8.250 nan 0.000 0.475 242 T N -2.061 112.049 114.554 -0.741 0.000 3.057 242 T HA 0.086 4.435 4.350 -0.001 0.000 0.254 242 T C 0.913 175.398 174.700 -0.359 0.000 1.094 242 T CA -0.033 61.493 62.100 -0.958 0.000 1.088 242 T CB 0.161 68.403 68.868 -1.043 0.000 0.934 242 T HN -0.002 nan 8.240 nan 0.000 0.497 243 Q N 1.978 121.634 119.800 -0.241 0.000 2.369 243 Q HA 0.564 4.903 4.340 -0.001 0.000 0.247 243 Q C 0.514 176.492 176.000 -0.037 0.000 1.083 243 Q CA -0.558 55.185 55.803 -0.100 0.000 0.905 243 Q CB 0.818 29.498 28.738 -0.096 0.000 1.305 243 Q HN 0.613 nan 8.270 nan 0.000 0.465 244 A N 0.000 122.841 122.820 0.036 0.000 2.254 244 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.071 52.037 0.057 0.000 0.836 244 A CB 0.000 19.045 19.000 0.075 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486