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 2p2z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGMKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 E N 4.825 125.084 120.200 0.098 0.000 2.265 2 E HA 0.484 4.830 4.350 -0.005 0.000 0.272 2 E C -1.528 175.160 176.600 0.147 0.000 1.067 2 E CA 0.101 56.565 56.400 0.106 0.000 0.900 2 E CB 0.506 30.301 29.700 0.157 0.000 1.017 2 E HN 0.742 nan 8.360 nan 0.000 0.431 3 L N 5.203 126.471 121.223 0.076 0.000 2.410 3 L HA 0.400 4.736 4.340 -0.005 0.000 0.270 3 L C -1.207 175.669 176.870 0.012 0.000 0.983 3 L CA -0.975 53.924 54.840 0.099 0.000 0.822 3 L CB 1.355 43.426 42.059 0.020 0.000 1.285 3 L HN 0.598 nan 8.230 nan 0.000 0.409 4 W N 4.581 125.844 121.300 -0.061 0.000 2.283 4 W HA 0.527 5.185 4.660 -0.002 0.000 0.317 4 W C -0.808 175.601 176.519 -0.183 0.000 1.042 4 W CA -0.331 56.948 57.345 -0.110 0.000 1.348 4 W CB 0.970 30.354 29.460 -0.126 0.000 1.216 4 W HN 0.146 nan 8.180 nan 0.000 0.404 5 L N 4.432 125.636 121.223 -0.032 0.000 2.276 5 L HA 0.469 4.805 4.340 -0.005 0.000 0.286 5 L C -0.034 176.771 176.870 -0.107 0.000 1.061 5 L CA -0.584 54.203 54.840 -0.088 0.000 0.807 5 L CB 0.855 42.867 42.059 -0.079 0.000 1.177 5 L HN 0.058 nan 8.230 nan 0.000 0.429 6 V N 3.839 123.635 119.914 -0.198 0.000 2.417 6 V HA 0.467 4.584 4.120 -0.005 0.000 0.291 6 V C 0.192 176.238 176.094 -0.081 0.000 1.024 6 V CA -0.865 61.334 62.300 -0.168 0.000 0.861 6 V CB 1.593 33.192 31.823 -0.373 0.000 0.985 6 V HN 0.674 nan 8.190 nan 0.000 0.436 7 R N 3.485 123.948 120.500 -0.061 0.000 2.265 7 R HA 0.317 4.654 4.340 -0.005 0.000 0.314 7 R C 0.225 176.461 176.300 -0.107 0.000 1.053 7 R CA -0.606 55.422 56.100 -0.121 0.000 0.931 7 R CB 0.476 30.695 30.300 -0.135 0.000 1.024 7 R HN 1.005 nan 8.270 nan 0.000 0.457 8 H N 1.868 120.931 119.070 -0.011 0.000 2.983 8 H HA 0.167 4.720 4.556 -0.006 0.000 0.361 8 H C 0.549 175.898 175.328 0.035 0.000 1.145 8 H CA 0.072 56.127 56.048 0.012 0.000 1.404 8 H CB 0.249 29.971 29.762 -0.067 0.000 1.356 8 H HN 0.734 nan 8.280 nan 0.000 0.612 9 G N 0.751 109.694 108.800 0.238 0.000 2.664 9 G HA2 0.162 4.119 3.960 -0.005 0.000 0.242 9 G HA3 0.162 4.119 3.960 -0.005 0.000 0.242 9 G C -0.477 174.574 174.900 0.253 0.000 1.225 9 G CA -0.323 44.879 45.100 0.170 0.000 0.849 9 G HN 0.984 nan 8.290 nan 0.000 0.581 10 E N -1.107 119.183 120.200 0.150 0.000 2.404 10 E HA 0.416 4.763 4.350 -0.005 0.000 0.261 10 E C 0.388 177.070 176.600 0.137 0.000 1.074 10 E CA -0.166 56.325 56.400 0.153 0.000 0.917 10 E CB 0.591 30.349 29.700 0.097 0.000 0.965 10 E HN 0.503 nan 8.360 nan 0.000 0.433 11 T N -0.745 113.895 114.554 0.143 0.000 2.883 11 T HA 0.292 4.639 4.350 -0.005 0.000 0.284 11 T C 1.079 175.839 174.700 0.099 0.000 1.041 11 T CA -0.972 61.172 62.100 0.073 0.000 1.007 11 T CB 0.571 69.452 68.868 0.021 0.000 1.220 11 T HN 0.485 nan 8.240 nan 0.000 0.552 12 L N -0.957 120.305 121.223 0.064 0.000 2.079 12 L HA -0.017 4.320 4.340 -0.005 0.000 0.210 12 L C 2.158 179.219 176.870 0.319 0.000 1.081 12 L CA 1.290 56.218 54.840 0.147 0.000 0.752 12 L CB -0.426 41.706 42.059 0.122 0.000 0.896 12 L HN 0.665 nan 8.230 nan 0.000 0.433 13 W N 0.239 121.572 121.300 0.056 0.000 2.721 13 W HA -0.095 4.562 4.660 -0.005 0.000 0.245 13 W C 2.293 178.843 176.519 0.050 0.000 1.276 13 W CA 0.566 57.942 57.345 0.053 0.000 1.342 13 W CB -1.165 28.331 29.460 0.061 0.000 1.135 13 W HN 0.303 nan 8.180 nan 0.000 0.654 14 N N 1.290 120.145 118.700 0.259 0.000 2.109 14 N HA -0.167 4.570 4.740 -0.005 0.000 0.188 14 N C 2.062 177.633 175.510 0.102 0.000 1.034 14 N CA 2.206 55.349 53.050 0.155 0.000 0.846 14 N CB -0.289 38.275 38.487 0.128 0.000 1.010 14 N HN 0.199 nan 8.380 nan 0.000 0.425 15 R N 0.219 120.782 120.500 0.106 0.000 2.115 15 R HA 0.027 4.364 4.340 -0.005 0.000 0.230 15 R C 1.456 177.796 176.300 0.066 0.000 1.111 15 R CA 1.398 57.542 56.100 0.073 0.000 0.976 15 R CB -0.502 29.842 30.300 0.072 0.000 0.870 15 R HN 0.333 nan 8.270 nan 0.000 0.445 16 E N 0.545 120.802 120.200 0.095 0.000 2.358 16 E HA 0.022 4.369 4.350 -0.005 0.000 0.195 16 E C 0.450 177.049 176.600 -0.002 0.000 1.010 16 E CA 0.430 56.861 56.400 0.050 0.000 0.856 16 E CB 0.140 29.882 29.700 0.069 0.000 0.795 16 E HN 0.668 nan 8.360 nan 0.000 0.504 17 G N 2.198 111.008 108.800 0.016 0.000 2.298 17 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.287 17 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.287 17 G C -0.264 174.607 174.900 -0.048 0.000 1.075 17 G CA 0.218 45.317 45.100 -0.001 0.000 0.960 17 G HN 0.102 nan 8.290 nan 0.000 0.502 18 R N -0.857 119.561 120.500 -0.135 0.000 2.589 18 R HA 0.555 4.892 4.340 -0.005 0.000 0.293 18 R C 0.759 176.938 176.300 -0.202 0.000 0.963 18 R CA -1.056 54.835 56.100 -0.348 0.000 0.905 18 R CB 1.336 31.041 30.300 -0.993 0.000 1.144 18 R HN 0.224 nan 8.270 nan 0.000 0.459 19 L N 3.786 124.831 121.223 -0.298 0.000 2.534 19 L HA 0.027 4.364 4.340 -0.005 0.000 0.271 19 L C -0.316 176.534 176.870 -0.033 0.000 1.178 19 L CA 0.022 54.611 54.840 -0.417 0.000 0.907 19 L CB 0.082 41.543 42.059 -0.996 0.000 1.164 19 L HN 0.301 nan 8.230 nan 0.000 0.482 20 L N 4.370 125.765 121.223 0.287 0.000 2.318 20 L HA 0.573 4.910 4.340 -0.005 0.000 0.277 20 L C 0.294 177.533 176.870 0.615 0.000 1.008 20 L CA 0.314 55.498 54.840 0.573 0.000 0.846 20 L CB 1.127 43.506 42.059 0.534 0.000 1.220 20 L HN 0.535 nan 8.230 nan 0.000 0.423 21 G N 3.049 112.227 108.800 0.629 0.000 2.583 21 G HA2 0.038 3.995 3.960 -0.005 0.000 0.214 21 G HA3 0.038 3.995 3.960 -0.005 0.000 0.214 21 G C -0.071 175.068 174.900 0.398 0.000 2.072 21 G CA 0.043 45.402 45.100 0.432 0.000 0.745 21 G HN 0.585 nan 8.290 nan 0.000 0.762 22 W N 2.159 123.501 121.300 0.069 0.000 3.256 22 W HA 0.365 5.022 4.660 -0.005 0.000 0.269 22 W C 0.639 177.148 176.519 -0.016 0.000 1.310 22 W CA -0.697 56.618 57.345 -0.049 0.000 1.673 22 W CB -0.940 28.405 29.460 -0.191 0.000 1.115 22 W HN -0.040 nan 8.180 nan 0.000 0.686 23 T N 1.457 116.167 114.554 0.259 0.000 2.793 23 T HA -0.098 4.249 4.350 -0.005 0.000 0.289 23 T C -0.025 174.665 174.700 -0.017 0.000 0.956 23 T CA 0.325 62.488 62.100 0.105 0.000 1.177 23 T CB 0.429 69.344 68.868 0.079 0.000 0.897 23 T HN -0.145 nan 8.240 nan 0.000 0.533 24 D N 4.395 124.765 120.400 -0.051 0.000 2.688 24 D HA 0.170 4.807 4.640 -0.005 0.000 0.228 24 D C 0.083 176.295 176.300 -0.147 0.000 1.116 24 D CA -0.104 53.844 54.000 -0.087 0.000 1.023 24 D CB -0.373 40.384 40.800 -0.072 0.000 1.100 24 D HN 0.434 nan 8.370 nan 0.000 0.487 25 L N 2.597 123.692 121.223 -0.212 0.000 2.417 25 L HA 0.393 4.730 4.340 -0.005 0.000 0.268 25 L C -1.657 175.105 176.870 -0.179 0.000 1.158 25 L CA -1.589 53.095 54.840 -0.260 0.000 0.819 25 L CB 0.874 42.690 42.059 -0.405 0.000 1.112 25 L HN 0.198 nan 8.230 nan 0.000 0.458 26 P HA 0.264 nan 4.420 nan 0.000 0.280 26 P C -0.807 176.441 177.300 -0.085 0.000 1.272 26 P CA -0.666 62.371 63.100 -0.106 0.000 0.819 26 P CB 1.181 32.831 31.700 -0.083 0.000 1.122 27 L N 0.474 121.663 121.223 -0.058 0.000 2.453 27 L HA 0.239 4.575 4.340 -0.005 0.000 0.261 27 L C 1.635 178.499 176.870 -0.010 0.000 1.179 27 L CA -0.184 54.644 54.840 -0.020 0.000 0.813 27 L CB 0.258 42.314 42.059 -0.004 0.000 1.110 27 L HN 0.512 nan 8.230 nan 0.000 0.466 28 T N -1.439 113.123 114.554 0.013 0.000 2.810 28 T HA 0.384 4.731 4.350 -0.005 0.000 0.277 28 T C 1.099 175.809 174.700 0.016 0.000 0.973 28 T CA -0.168 61.941 62.100 0.015 0.000 0.949 28 T CB 1.310 70.197 68.868 0.031 0.000 1.075 28 T HN 0.616 nan 8.240 nan 0.000 0.537 29 A N 0.077 122.907 122.820 0.015 0.000 1.902 29 A HA -0.061 4.256 4.320 -0.005 0.000 0.217 29 A C 2.267 179.863 177.584 0.020 0.000 1.181 29 A CA 2.001 54.047 52.037 0.014 0.000 0.623 29 A CB -1.242 17.766 19.000 0.013 0.000 0.818 29 A HN 0.945 nan 8.150 nan 0.000 0.443 30 E N 0.133 120.349 120.200 0.026 0.000 2.106 30 E HA -0.036 4.311 4.350 -0.005 0.000 0.192 30 E C 1.982 178.605 176.600 0.037 0.000 0.984 30 E CA 1.463 57.882 56.400 0.030 0.000 0.806 30 E CB -0.868 28.852 29.700 0.033 0.000 0.750 30 E HN 0.398 nan 8.360 nan 0.000 0.458 31 G N 0.568 109.394 108.800 0.043 0.000 2.442 31 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.219 31 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.219 31 G C 1.415 176.344 174.900 0.048 0.000 1.141 31 G CA 0.890 46.024 45.100 0.057 0.000 0.763 31 G HN 0.352 nan 8.290 nan 0.000 0.554 32 E N 0.544 120.763 120.200 0.031 0.000 2.106 32 E HA -0.009 4.338 4.350 -0.005 0.000 0.192 32 E C 2.944 179.560 176.600 0.027 0.000 0.984 32 E CA 0.642 57.056 56.400 0.022 0.000 0.806 32 E CB -0.154 29.551 29.700 0.009 0.000 0.750 32 E HN 0.420 nan 8.360 nan 0.000 0.458 33 A N 1.587 124.424 122.820 0.028 0.000 1.902 33 A HA -0.251 4.066 4.320 -0.005 0.000 0.217 33 A C 2.084 179.691 177.584 0.038 0.000 1.181 33 A CA 1.373 53.427 52.037 0.028 0.000 0.623 33 A CB -0.446 18.569 19.000 0.025 0.000 0.818 33 A HN 0.180 nan 8.150 nan 0.000 0.443 34 Q N -0.530 119.297 119.800 0.045 0.000 2.084 34 Q HA -0.109 4.228 4.340 -0.005 0.000 0.202 34 Q C 2.405 178.447 176.000 0.070 0.000 0.978 34 Q CA 1.401 57.237 55.803 0.055 0.000 0.844 34 Q CB -0.422 28.351 28.738 0.058 0.000 0.898 34 Q HN 0.679 nan 8.270 nan 0.000 0.426 35 A N 1.411 124.273 122.820 0.071 0.000 1.902 35 A HA -0.185 4.131 4.320 -0.005 0.000 0.217 35 A C 2.029 179.661 177.584 0.080 0.000 1.181 35 A CA 1.220 53.307 52.037 0.084 0.000 0.623 35 A CB -0.360 18.674 19.000 0.056 0.000 0.818 35 A HN 0.197 nan 8.150 nan 0.000 0.443 36 R N -0.783 119.749 120.500 0.054 0.000 2.092 36 R HA -0.040 4.296 4.340 -0.005 0.000 0.231 36 R C 2.278 178.611 176.300 0.054 0.000 1.119 36 R CA 1.225 57.352 56.100 0.045 0.000 0.970 36 R CB -0.279 30.037 30.300 0.027 0.000 0.864 36 R HN 0.459 nan 8.270 nan 0.000 0.440 37 R N 0.586 121.120 120.500 0.056 0.000 2.193 37 R HA -0.052 4.285 4.340 -0.005 0.000 0.229 37 R C 2.068 178.412 176.300 0.074 0.000 1.110 37 R CA 0.797 56.930 56.100 0.055 0.000 0.988 37 R CB -0.160 30.170 30.300 0.050 0.000 0.871 37 R HN 0.246 nan 8.270 nan 0.000 0.458 38 L N 0.535 121.819 121.223 0.102 0.000 2.313 38 L HA -0.029 4.308 4.340 -0.005 0.000 0.214 38 L C 1.088 178.050 176.870 0.153 0.000 1.119 38 L CA 0.537 55.459 54.840 0.138 0.000 0.809 38 L CB -0.172 42.002 42.059 0.192 0.000 0.933 38 L HN 0.018 nan 8.230 nan 0.000 0.449 39 K N 0.558 121.034 120.400 0.127 0.000 2.412 39 K HA 0.169 4.486 4.320 -0.005 0.000 0.284 39 K C 0.982 177.612 176.600 0.051 0.000 1.046 39 K CA 0.845 57.190 56.287 0.097 0.000 0.999 39 K CB 0.312 32.841 32.500 0.049 0.000 0.941 39 K HN 0.214 nan 8.250 nan 0.000 0.474 40 G N 2.495 111.314 108.800 0.032 0.000 2.195 40 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.246 40 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.246 40 G C 0.547 175.453 174.900 0.010 0.000 0.984 40 G CA 0.300 45.401 45.100 0.003 0.000 0.633 40 G HN 0.737 nan 8.290 nan 0.000 0.525 41 A N -0.656 122.185 122.820 0.035 0.000 2.288 41 A HA 0.765 5.082 4.320 -0.005 0.000 0.216 41 A C 0.878 178.443 177.584 -0.033 0.000 1.199 41 A CA 0.523 52.577 52.037 0.028 0.000 0.891 41 A CB 0.312 19.351 19.000 0.066 0.000 0.923 41 A HN 0.564 nan 8.150 nan 0.000 0.500 42 L N 1.631 122.839 121.223 -0.026 0.000 2.331 42 L HA 0.410 4.747 4.340 -0.005 0.000 0.275 42 L C -2.167 174.584 176.870 -0.199 0.000 1.022 42 L CA -2.280 52.452 54.840 -0.180 0.000 0.812 42 L CB 1.574 43.652 42.059 0.031 0.000 1.257 42 L HN 0.097 nan 8.230 nan 0.000 0.435 43 P HA 0.072 nan 4.420 nan 0.000 0.272 43 P C -0.767 176.503 177.300 -0.050 0.000 1.223 43 P CA -0.416 62.489 63.100 -0.326 0.000 0.784 43 P CB 0.860 32.231 31.700 -0.547 0.000 0.923 44 S N 1.992 117.668 115.700 -0.040 0.000 3.072 44 S HA 0.310 4.777 4.470 -0.005 0.000 0.306 44 S C 0.335 174.966 174.600 0.051 0.000 1.207 44 S CA -0.257 57.941 58.200 -0.004 0.000 1.008 44 S CB -0.919 62.239 63.200 -0.070 0.000 1.390 44 S HN 0.287 nan 8.310 nan 0.000 0.523 45 L N 2.490 123.809 121.223 0.161 0.000 2.303 45 L HA 0.575 4.912 4.340 -0.005 0.000 0.256 45 L C -2.448 174.532 176.870 0.183 0.000 1.034 45 L CA -2.916 52.004 54.840 0.134 0.000 0.832 45 L CB 1.442 43.563 42.059 0.103 0.000 1.403 45 L HN 0.198 nan 8.230 nan 0.000 0.419 46 P HA 0.161 nan 4.420 nan 0.000 0.267 46 P C -1.274 176.047 177.300 0.034 0.000 1.200 46 P CA -0.025 63.108 63.100 0.055 0.000 0.772 46 P CB 0.657 32.395 31.700 0.063 0.000 0.855 47 A N 2.504 125.266 122.820 -0.098 0.000 2.355 47 A HA 0.802 5.119 4.320 -0.005 0.000 0.324 47 A C -1.203 176.176 177.584 -0.343 0.000 1.117 47 A CA -0.400 51.610 52.037 -0.045 0.000 0.785 47 A CB 0.686 19.810 19.000 0.207 0.000 1.254 47 A HN 0.384 nan 8.150 nan 0.000 0.453 48 F N 0.308 120.397 119.950 0.232 0.000 2.588 48 F HA 0.776 5.300 4.527 -0.004 0.000 0.314 48 F C 0.514 176.473 175.800 0.265 0.000 1.069 48 F CA -0.305 57.869 58.000 0.290 0.000 0.931 48 F CB 2.653 41.864 39.000 0.350 0.000 1.260 48 F HN 0.588 nan 8.300 nan 0.000 0.465 49 S N 0.494 116.432 115.700 0.396 0.000 2.550 49 S HA 0.493 4.960 4.470 -0.005 0.000 0.270 49 S C -0.938 173.757 174.600 0.159 0.000 1.145 49 S CA -0.654 57.703 58.200 0.262 0.000 0.852 49 S CB 1.561 64.876 63.200 0.192 0.000 1.119 49 S HN 0.804 nan 8.310 nan 0.000 0.465 50 S N 1.256 117.025 115.700 0.115 0.000 2.568 50 S HA 0.116 4.583 4.470 -0.005 0.000 0.282 50 S C 0.992 175.618 174.600 0.044 0.000 1.338 50 S CA 0.473 58.728 58.200 0.092 0.000 1.045 50 S CB 0.260 63.611 63.200 0.251 0.000 0.873 50 S HN 0.785 nan 8.310 nan 0.000 0.516 51 D N 3.415 123.803 120.400 -0.021 0.000 2.349 51 D HA -0.009 4.628 4.640 -0.005 0.000 0.224 51 D C 0.554 176.811 176.300 -0.072 0.000 1.029 51 D CA 0.061 54.024 54.000 -0.062 0.000 0.879 51 D CB -0.339 40.395 40.800 -0.110 0.000 0.906 51 D HN 0.459 nan 8.370 nan 0.000 0.528 52 L N 0.991 122.191 121.223 -0.039 0.000 2.456 52 L HA -0.002 4.335 4.340 -0.005 0.000 0.272 52 L C 1.813 178.653 176.870 -0.051 0.000 1.189 52 L CA -0.714 54.100 54.840 -0.042 0.000 0.846 52 L CB 0.933 43.013 42.059 0.036 0.000 1.111 52 L HN -0.068 nan 8.230 nan 0.000 0.475 53 L N 4.156 125.333 121.223 -0.077 0.000 2.010 53 L HA -0.276 4.061 4.340 -0.005 0.000 0.219 53 L C 2.859 179.663 176.870 -0.109 0.000 1.077 53 L CA 2.127 56.913 54.840 -0.089 0.000 0.773 53 L CB -0.560 41.445 42.059 -0.091 0.000 0.892 53 L HN 0.772 nan 8.230 nan 0.000 0.436 54 R N -0.487 119.920 120.500 -0.156 0.000 2.105 54 R HA -0.114 4.223 4.340 -0.005 0.000 0.239 54 R C 2.015 178.201 176.300 -0.191 0.000 1.135 54 R CA 1.468 57.431 56.100 -0.229 0.000 0.967 54 R CB -1.084 28.933 30.300 -0.472 0.000 0.861 54 R HN 0.454 nan 8.270 nan 0.000 0.442 55 A N 1.846 124.562 122.820 -0.173 0.000 1.874 55 A HA -0.025 4.292 4.320 -0.005 0.000 0.214 55 A C 2.277 179.814 177.584 -0.078 0.000 1.189 55 A CA 0.853 52.840 52.037 -0.083 0.000 0.615 55 A CB -0.333 18.613 19.000 -0.091 0.000 0.830 55 A HN 0.293 nan 8.150 nan 0.000 0.443 56 R N -0.924 119.524 120.500 -0.086 0.000 2.091 56 R HA -0.167 4.170 4.340 -0.005 0.000 0.238 56 R C 2.418 178.627 176.300 -0.152 0.000 1.136 56 R CA 1.706 57.736 56.100 -0.115 0.000 0.959 56 R CB -0.302 29.946 30.300 -0.086 0.000 0.856 56 R HN 0.414 nan 8.270 nan 0.000 0.437 57 R N 0.633 121.062 120.500 -0.117 0.000 2.096 57 R HA -0.061 4.275 4.340 -0.005 0.000 0.235 57 R C 1.921 178.152 176.300 -0.116 0.000 1.127 57 R CA 1.929 57.967 56.100 -0.103 0.000 0.968 57 R CB -0.705 29.550 30.300 -0.075 0.000 0.861 57 R HN 0.096 nan 8.270 nan 0.000 0.440 58 T N 0.186 114.674 114.554 -0.111 0.000 2.777 58 T HA -0.058 4.288 4.350 -0.005 0.000 0.266 58 T C 1.751 176.260 174.700 -0.318 0.000 1.040 58 T CA 1.413 63.465 62.100 -0.081 0.000 1.141 58 T CB -0.452 68.461 68.868 0.075 0.000 0.868 58 T HN 0.420 nan 8.240 nan 0.000 0.444 59 A N 1.407 123.808 122.820 -0.698 0.000 1.902 59 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 59 A C 2.200 179.484 177.584 -0.500 0.000 1.181 59 A CA 2.071 53.290 52.037 -1.363 0.000 0.623 59 A CB -0.647 17.665 19.000 -1.147 0.000 0.818 59 A HN 0.654 nan 8.150 nan 0.000 0.443 60 E N -0.038 119.997 120.200 -0.276 0.000 2.017 60 E HA -0.166 4.181 4.350 -0.005 0.000 0.193 60 E C 1.864 178.416 176.600 -0.080 0.000 0.997 60 E CA 1.265 57.585 56.400 -0.133 0.000 0.804 60 E CB -0.295 29.341 29.700 -0.106 0.000 0.757 60 E HN 0.576 nan 8.360 nan 0.000 0.448 61 L N 0.392 121.572 121.223 -0.072 0.000 2.265 61 L HA -0.104 4.233 4.340 -0.005 0.000 0.215 61 L C 2.341 179.221 176.870 0.018 0.000 1.117 61 L CA 0.774 55.599 54.840 -0.025 0.000 0.782 61 L CB -0.266 41.785 42.059 -0.013 0.000 0.914 61 L HN 0.249 nan 8.230 nan 0.000 0.441 62 A N -0.494 122.353 122.820 0.046 0.000 2.251 62 A HA 0.325 4.642 4.320 -0.005 0.000 0.209 62 A C 1.630 179.350 177.584 0.228 0.000 1.187 62 A CA 0.669 52.829 52.037 0.205 0.000 0.823 62 A CB -0.269 18.953 19.000 0.371 0.000 0.846 62 A HN 0.483 nan 8.150 nan 0.000 0.486 63 G N -1.933 106.905 108.800 0.064 0.000 2.142 63 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.225 63 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.225 63 G C -0.213 174.502 174.900 -0.307 0.000 1.015 63 G CA 0.139 45.165 45.100 -0.124 0.000 0.716 63 G HN 0.312 nan 8.290 nan 0.000 0.508 64 F N -0.019 119.874 119.950 -0.096 0.000 2.598 64 F HA 0.753 5.278 4.527 -0.002 0.000 0.327 64 F C 0.692 176.423 175.800 -0.114 0.000 1.057 64 F CA -0.976 56.979 58.000 -0.074 0.000 0.957 64 F CB 2.432 41.430 39.000 -0.003 0.000 1.278 64 F HN -0.054 nan 8.300 nan 0.000 0.484 65 S N 2.455 118.223 115.700 0.113 0.000 2.130 65 S HA 0.300 4.767 4.470 -0.005 0.000 0.165 65 S C -2.588 172.027 174.600 0.025 0.000 1.677 65 S CA -0.955 57.258 58.200 0.021 0.000 1.227 65 S CB 0.044 63.236 63.200 -0.014 0.000 1.115 65 S HN 0.300 nan 8.310 nan 0.000 0.452 66 P HA 0.240 nan 4.420 nan 0.000 0.274 66 P C -0.435 176.855 177.300 -0.016 0.000 1.231 66 P CA -0.578 62.526 63.100 0.008 0.000 0.790 66 P CB 0.841 32.586 31.700 0.075 0.000 0.951 67 R N 2.157 122.632 120.500 -0.041 0.000 2.308 67 R HA 0.369 4.706 4.340 -0.005 0.000 0.305 67 R C -0.178 176.208 176.300 0.143 0.000 1.053 67 R CA -0.549 55.571 56.100 0.033 0.000 0.957 67 R CB 0.104 30.475 30.300 0.118 0.000 1.022 67 R HN 0.451 nan 8.270 nan 0.000 0.461 68 L N 4.968 126.177 121.223 -0.024 0.000 2.326 68 L HA 0.325 4.662 4.340 -0.005 0.000 0.278 68 L C -0.896 175.839 176.870 -0.226 0.000 1.092 68 L CA -0.423 54.396 54.840 -0.035 0.000 0.810 68 L CB 0.644 42.654 42.059 -0.081 0.000 1.153 68 L HN 0.648 nan 8.230 nan 0.000 0.439 69 Y N 2.500 122.826 120.300 0.042 0.000 2.332 69 Y HA 0.261 4.807 4.550 -0.006 0.000 0.325 69 Y C -1.899 173.923 175.900 -0.130 0.000 1.054 69 Y CA -1.442 56.650 58.100 -0.013 0.000 1.119 69 Y CB 1.841 40.303 38.460 0.003 0.000 1.168 69 Y HN 0.395 nan 8.280 nan 0.000 0.439 70 P HA -0.110 nan 4.420 nan 0.000 0.225 70 P C 0.692 177.931 177.300 -0.103 0.000 1.148 70 P CA 1.255 64.281 63.100 -0.124 0.000 0.779 70 P CB 0.445 32.044 31.700 -0.168 0.000 0.780 71 E N -0.809 119.350 120.200 -0.068 0.000 2.333 71 E HA -0.088 4.259 4.350 -0.005 0.000 0.198 71 E C 1.386 177.817 176.600 -0.282 0.000 1.007 71 E CA 0.722 57.043 56.400 -0.132 0.000 0.845 71 E CB -0.724 28.920 29.700 -0.093 0.000 0.766 71 E HN 0.294 nan 8.360 nan 0.000 0.507 72 L N 0.360 121.385 121.223 -0.330 0.000 2.611 72 L HA 0.139 4.476 4.340 -0.005 0.000 0.229 72 L C 0.633 177.542 176.870 0.064 0.000 1.137 72 L CA -0.181 54.514 54.840 -0.241 0.000 0.901 72 L CB 0.124 42.019 42.059 -0.272 0.000 1.098 72 L HN -0.041 nan 8.230 nan 0.000 0.456 73 R N 0.672 121.198 120.500 0.043 0.000 2.738 73 R HA 0.055 4.392 4.340 -0.005 0.000 0.268 73 R C 0.414 176.800 176.300 0.144 0.000 1.062 73 R CA -0.325 55.795 56.100 0.033 0.000 1.158 73 R CB 0.563 30.759 30.300 -0.173 0.000 1.046 73 R HN -0.059 nan 8.270 nan 0.000 0.493 74 E N 1.475 121.534 120.200 -0.236 0.000 2.428 74 E HA 0.001 4.348 4.350 -0.005 0.000 0.257 74 E C -0.275 176.307 176.600 -0.029 0.000 1.197 74 E CA -0.135 56.203 56.400 -0.104 0.000 0.974 74 E CB 0.450 29.974 29.700 -0.292 0.000 0.976 74 E HN 0.427 nan 8.360 nan 0.000 0.463 75 I N 1.862 122.032 120.570 -0.668 0.000 2.754 75 I HA -0.025 4.142 4.170 -0.005 0.000 0.285 75 I C 0.143 175.804 176.117 -0.761 0.000 1.166 75 I CA 0.002 60.731 61.300 -0.952 0.000 1.417 75 I CB 0.394 37.445 38.000 -1.581 0.000 1.382 75 I HN 0.592 nan 8.210 nan 0.000 0.588 76 H N 7.216 125.743 119.070 -0.905 0.000 2.846 76 H HA 0.129 4.682 4.556 -0.005 0.000 0.278 76 H C -0.075 174.814 175.328 -0.732 0.000 1.117 76 H CA -0.521 54.782 56.048 -1.243 0.000 1.406 76 H CB 0.493 29.171 29.762 -1.806 0.000 1.445 76 H HN 0.624 nan 8.280 nan 0.000 0.469 77 F N 3.825 123.626 119.950 -0.248 0.000 2.699 77 F HA 0.034 4.558 4.527 -0.005 0.000 0.298 77 F C 2.060 177.627 175.800 -0.389 0.000 1.154 77 F CA 0.903 58.779 58.000 -0.206 0.000 1.457 77 F CB -0.342 38.631 39.000 -0.044 0.000 1.106 77 F HN 0.969 nan 8.300 nan 0.000 0.585 78 G N 1.046 109.507 108.800 -0.564 0.000 2.611 78 G HA2 -0.395 3.562 3.960 -0.005 0.000 0.301 78 G HA3 -0.395 3.562 3.960 -0.005 0.000 0.301 78 G C 1.413 176.209 174.900 -0.174 0.000 1.233 78 G CA 0.642 45.408 45.100 -0.556 0.000 0.993 78 G HN 0.568 nan 8.290 nan 0.000 0.553 79 A N -0.554 122.166 122.820 -0.167 0.000 2.178 79 A HA 0.320 4.637 4.320 -0.005 0.000 0.218 79 A C 2.394 179.922 177.584 -0.094 0.000 1.157 79 A CA 1.938 53.918 52.037 -0.096 0.000 0.689 79 A CB -0.310 18.632 19.000 -0.096 0.000 0.787 79 A HN 0.830 nan 8.150 nan 0.000 0.465 80 L N -0.130 121.022 121.223 -0.118 0.000 2.591 80 L HA 0.059 4.396 4.340 -0.005 0.000 0.228 80 L C 0.135 176.949 176.870 -0.095 0.000 1.133 80 L CA -0.257 54.500 54.840 -0.139 0.000 0.880 80 L CB -0.231 41.711 42.059 -0.195 0.000 1.033 80 L HN 0.260 nan 8.230 nan 0.000 0.450 81 E N 1.140 121.365 120.200 0.042 0.000 2.480 81 E HA 0.033 4.380 4.350 -0.005 0.000 0.258 81 E C 1.164 177.783 176.600 0.032 0.000 0.984 81 E CA 1.002 57.491 56.400 0.148 0.000 0.930 81 E CB 0.714 30.571 29.700 0.262 0.000 0.936 81 E HN 0.372 nan 8.360 nan 0.000 0.466 82 G N 2.371 111.110 108.800 -0.101 0.000 2.179 82 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.260 82 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.260 82 G C 0.515 175.076 174.900 -0.565 0.000 0.977 82 G CA 0.258 44.958 45.100 -0.667 0.000 0.641 82 G HN 0.806 nan 8.290 nan 0.000 0.533 83 A N 0.244 122.851 122.820 -0.355 0.000 2.462 83 A HA 0.639 4.956 4.320 -0.005 0.000 0.243 83 A C 0.758 178.172 177.584 -0.283 0.000 1.076 83 A CA -0.062 51.807 52.037 -0.281 0.000 0.773 83 A CB 0.311 19.174 19.000 -0.228 0.000 1.010 83 A HN 0.886 nan 8.150 nan 0.000 0.493 84 L N 3.381 124.474 121.223 -0.217 0.000 2.410 84 L HA -0.039 4.298 4.340 -0.005 0.000 0.273 84 L C 1.471 178.296 176.870 -0.075 0.000 1.144 84 L CA -0.230 54.524 54.840 -0.144 0.000 0.863 84 L CB 0.616 42.609 42.059 -0.110 0.000 1.140 84 L HN 1.058 nan 8.230 nan 0.000 0.463 85 W N 4.381 125.581 121.300 -0.167 0.000 2.318 85 W HA -0.260 4.397 4.660 -0.005 0.000 0.313 85 W C 1.802 178.275 176.519 -0.077 0.000 1.221 85 W CA 2.190 59.461 57.345 -0.125 0.000 1.266 85 W CB 0.057 29.453 29.460 -0.105 0.000 1.150 85 W HN 0.892 nan 8.180 nan 0.000 0.496 86 E N -0.026 120.217 120.200 0.071 0.000 2.108 86 E HA -0.309 4.038 4.350 -0.005 0.000 0.203 86 E C 1.761 178.281 176.600 -0.133 0.000 1.022 86 E CA 3.055 59.454 56.400 -0.001 0.000 0.823 86 E CB -0.560 29.168 29.700 0.047 0.000 0.744 86 E HN 0.242 nan 8.360 nan 0.000 0.456 87 T N -1.088 113.387 114.554 -0.131 0.000 3.163 87 T HA 0.184 4.531 4.350 -0.005 0.000 0.252 87 T C 0.530 175.138 174.700 -0.153 0.000 1.056 87 T CA -0.511 61.515 62.100 -0.125 0.000 0.947 87 T CB 0.053 68.870 68.868 -0.086 0.000 1.016 87 T HN 0.018 nan 8.240 nan 0.000 0.554 88 L N 3.192 124.266 121.223 -0.248 0.000 2.453 88 L HA 0.241 4.578 4.340 -0.005 0.000 0.272 88 L C 0.464 177.244 176.870 -0.150 0.000 1.182 88 L CA -0.071 54.639 54.840 -0.215 0.000 0.858 88 L CB 0.257 42.074 42.059 -0.402 0.000 1.120 88 L HN 0.259 nan 8.230 nan 0.000 0.474 89 D N 5.937 126.336 120.400 -0.002 0.000 2.488 89 D HA -0.041 4.596 4.640 -0.005 0.000 0.238 89 D C -1.732 174.499 176.300 -0.115 0.000 1.138 89 D CA -0.965 53.002 54.000 -0.055 0.000 0.873 89 D CB 1.509 42.267 40.800 -0.070 0.000 1.183 89 D HN 0.406 nan 8.370 nan 0.000 0.458 90 P HA -0.208 nan 4.420 nan 0.000 0.217 90 P C 1.243 178.475 177.300 -0.113 0.000 1.151 90 P CA 1.888 64.917 63.100 -0.119 0.000 0.849 90 P CB 0.002 31.647 31.700 -0.091 0.000 0.787 91 R N -2.053 118.343 120.500 -0.175 0.000 2.096 91 R HA -0.164 4.173 4.340 -0.005 0.000 0.235 91 R C 1.770 178.008 176.300 -0.102 0.000 1.127 91 R CA 1.557 57.546 56.100 -0.186 0.000 0.968 91 R CB -1.546 28.562 30.300 -0.320 0.000 0.861 91 R HN 0.178 nan 8.270 nan 0.000 0.440 92 Y N 1.419 121.718 120.300 -0.002 0.000 2.243 92 Y HA 0.089 4.635 4.550 -0.005 0.000 0.293 92 Y C 2.253 178.113 175.900 -0.067 0.000 1.124 92 Y CA 0.550 58.688 58.100 0.062 0.000 1.159 92 Y CB -0.238 38.262 38.460 0.067 0.000 1.008 92 Y HN -0.022 nan 8.280 nan 0.000 0.527 93 K N 0.263 120.614 120.400 -0.081 0.000 2.032 93 K HA -0.253 4.064 4.320 -0.005 0.000 0.209 93 K C 2.110 178.715 176.600 0.008 0.000 1.048 93 K CA 1.786 57.897 56.287 -0.295 0.000 0.927 93 K CB -0.186 32.060 32.500 -0.423 0.000 0.712 93 K HN 0.372 nan 8.250 nan 0.000 0.441 94 E N 0.430 120.646 120.200 0.026 0.000 2.077 94 E HA -0.193 4.154 4.350 -0.005 0.000 0.193 94 E C 1.900 178.567 176.600 0.111 0.000 0.989 94 E CA 1.042 57.487 56.400 0.074 0.000 0.800 94 E CB -0.030 29.694 29.700 0.041 0.000 0.746 94 E HN 0.316 nan 8.360 nan 0.000 0.452 95 A N 0.888 123.783 122.820 0.126 0.000 1.933 95 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 95 A C 2.168 179.802 177.584 0.084 0.000 1.175 95 A CA 1.125 53.250 52.037 0.147 0.000 0.628 95 A CB -0.536 18.637 19.000 0.289 0.000 0.814 95 A HN 0.303 nan 8.150 nan 0.000 0.444 96 L N -0.923 120.331 121.223 0.052 0.000 2.131 96 L HA -0.064 4.272 4.340 -0.005 0.000 0.206 96 L C 2.482 179.509 176.870 0.261 0.000 1.087 96 L CA 0.571 55.447 54.840 0.059 0.000 0.767 96 L CB -0.418 41.705 42.059 0.106 0.000 0.917 96 L HN 0.351 nan 8.230 nan 0.000 0.441 97 L N -0.456 120.936 121.223 0.283 0.000 2.056 97 L HA -0.153 4.184 4.340 -0.005 0.000 0.207 97 L C 2.460 179.452 176.870 0.204 0.000 1.078 97 L CA 1.320 56.310 54.840 0.250 0.000 0.749 97 L CB -0.328 41.876 42.059 0.241 0.000 0.901 97 L HN 0.191 nan 8.230 nan 0.000 0.433 98 R N -1.041 119.574 120.500 0.192 0.000 2.310 98 R HA 0.002 4.339 4.340 -0.005 0.000 0.202 98 R C 0.026 176.493 176.300 0.279 0.000 0.933 98 R CA -0.191 56.020 56.100 0.185 0.000 1.054 98 R CB 0.075 30.456 30.300 0.136 0.000 0.985 98 R HN 0.045 nan 8.270 nan 0.000 0.489 99 F N 2.215 122.207 119.950 0.069 0.000 3.027 99 F HA -0.324 4.200 4.527 -0.005 0.000 0.276 99 F C -0.395 175.459 175.800 0.091 0.000 0.967 99 F CA 1.027 59.069 58.000 0.071 0.000 0.929 99 F CB -1.071 37.980 39.000 0.086 0.000 0.873 99 F HN 0.236 nan 8.300 nan 0.000 0.787 100 Q N -0.575 119.268 119.800 0.072 0.000 2.472 100 Q HA 0.585 4.921 4.340 -0.005 0.000 0.281 100 Q C 0.358 176.391 176.000 0.054 0.000 0.997 100 Q CA -0.861 54.977 55.803 0.058 0.000 0.828 100 Q CB 1.657 30.460 28.738 0.109 0.000 1.443 100 Q HN 0.989 nan 8.270 nan 0.000 0.390 101 G N 1.144 109.956 108.800 0.021 0.000 2.366 101 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.299 101 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.299 101 G C -0.964 173.907 174.900 -0.048 0.000 1.020 101 G CA 0.510 45.617 45.100 0.012 0.000 1.026 101 G HN 0.551 nan 8.290 nan 0.000 0.512 102 F N 2.504 122.203 119.950 -0.419 0.000 2.361 102 F HA 0.581 5.105 4.527 -0.005 0.000 0.364 102 F C 0.198 175.679 175.800 -0.532 0.000 1.117 102 F CA -1.671 56.150 58.000 -0.299 0.000 1.071 102 F CB 0.867 39.742 39.000 -0.207 0.000 1.188 102 F HN 0.261 nan 8.300 nan 0.000 0.464 103 H N 6.882 125.725 119.070 -0.378 0.000 2.423 103 H HA 0.253 4.806 4.556 -0.005 0.000 0.237 103 H C -2.534 172.512 175.328 -0.471 0.000 1.391 103 H CA -1.535 54.285 56.048 -0.379 0.000 1.453 103 H CB 0.417 30.090 29.762 -0.148 0.000 1.484 103 H HN 0.436 nan 8.280 nan 0.000 0.505 104 P HA 0.175 nan 4.420 nan 0.000 0.276 104 P C -2.787 174.304 177.300 -0.349 0.000 1.230 104 P CA -1.530 61.193 63.100 -0.629 0.000 0.776 104 P CB 0.951 32.185 31.700 -0.777 0.000 0.888 105 P HA 0.077 nan 4.420 nan 0.000 0.267 105 P C 1.105 178.281 177.300 -0.208 0.000 1.205 105 P CA 1.086 64.092 63.100 -0.156 0.000 0.765 105 P CB -0.035 31.611 31.700 -0.090 0.000 0.828 106 G N 1.918 110.604 108.800 -0.189 0.000 2.168 106 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.263 106 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.263 106 G C 0.539 175.181 174.900 -0.429 0.000 0.977 106 G CA 0.054 45.026 45.100 -0.212 0.000 0.659 106 G HN 0.900 nan 8.290 nan 0.000 0.533 107 G N -1.227 107.268 108.800 -0.509 0.000 3.251 107 G HA2 0.664 4.621 3.960 -0.005 0.000 0.248 107 G HA3 0.664 4.621 3.960 -0.005 0.000 0.248 107 G C -0.731 173.886 174.900 -0.471 0.000 1.320 107 G CA -0.448 44.169 45.100 -0.805 0.000 0.982 107 G HN 0.316 nan 8.290 nan 0.000 0.575 108 E N 0.192 120.124 120.200 -0.447 0.000 2.231 108 E HA 0.425 4.771 4.350 -0.005 0.000 0.277 108 E C 0.052 176.517 176.600 -0.225 0.000 0.999 108 E CA -0.365 55.891 56.400 -0.240 0.000 0.827 108 E CB 1.625 31.224 29.700 -0.169 0.000 1.101 108 E HN 0.511 nan 8.360 nan 0.000 0.393 109 S N 2.322 117.949 115.700 -0.121 0.000 2.603 109 S HA 0.159 4.626 4.470 -0.005 0.000 0.268 109 S C 1.157 175.729 174.600 -0.048 0.000 1.317 109 S CA -0.653 57.464 58.200 -0.139 0.000 1.012 109 S CB 0.753 63.944 63.200 -0.015 0.000 0.926 109 S HN 0.574 nan 8.310 nan 0.000 0.539 110 L N 1.578 122.775 121.223 -0.044 0.000 2.131 110 L HA -0.130 4.206 4.340 -0.005 0.000 0.210 110 L C 2.940 179.821 176.870 0.017 0.000 1.092 110 L CA 1.501 56.321 54.840 -0.033 0.000 0.759 110 L CB -0.718 41.217 42.059 -0.207 0.000 0.903 110 L HN 0.996 nan 8.230 nan 0.000 0.435 111 S N -0.239 115.464 115.700 0.005 0.000 2.368 111 S HA -0.168 4.299 4.470 -0.005 0.000 0.225 111 S C 2.112 176.744 174.600 0.055 0.000 1.030 111 S CA 0.869 59.098 58.200 0.049 0.000 0.999 111 S CB -0.470 62.775 63.200 0.074 0.000 0.844 111 S HN 0.377 nan 8.310 nan 0.000 0.459 112 A N 0.990 123.847 122.820 0.062 0.000 1.968 112 A HA 0.153 4.470 4.320 -0.005 0.000 0.217 112 A C 1.905 179.536 177.584 0.079 0.000 1.169 112 A CA 1.141 53.217 52.037 0.066 0.000 0.638 112 A CB -0.935 18.103 19.000 0.065 0.000 0.812 112 A HN 0.532 nan 8.150 nan 0.000 0.446 113 F N 0.945 120.845 119.950 -0.084 0.000 2.102 113 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 113 F C 2.391 178.075 175.800 -0.193 0.000 1.105 113 F CA 2.174 60.105 58.000 -0.114 0.000 1.239 113 F CB -0.653 38.261 39.000 -0.143 0.000 0.991 113 F HN 0.320 nan 8.300 nan 0.000 0.474 114 Q N -0.071 119.537 119.800 -0.320 0.000 2.084 114 Q HA -0.254 4.083 4.340 -0.005 0.000 0.202 114 Q C 2.287 177.938 176.000 -0.582 0.000 0.978 114 Q CA 1.937 57.325 55.803 -0.691 0.000 0.844 114 Q CB -0.467 28.126 28.738 -0.241 0.000 0.898 114 Q HN 0.602 nan 8.270 nan 0.000 0.426 115 E N 0.978 121.079 120.200 -0.164 0.000 2.085 115 E HA -0.271 4.076 4.350 -0.005 0.000 0.194 115 E C 2.095 178.660 176.600 -0.058 0.000 0.994 115 E CA 1.166 57.557 56.400 -0.016 0.000 0.801 115 E CB 0.024 29.751 29.700 0.045 0.000 0.743 115 E HN 0.183 nan 8.360 nan 0.000 0.453 116 R N 0.081 120.514 120.500 -0.111 0.000 2.073 116 R HA -0.135 4.202 4.340 -0.005 0.000 0.234 116 R C 2.244 178.456 176.300 -0.148 0.000 1.134 116 R CA 1.688 57.743 56.100 -0.075 0.000 0.952 116 R CB -0.334 29.950 30.300 -0.027 0.000 0.850 116 R HN 0.080 nan 8.270 nan 0.000 0.433 117 V N 0.675 120.341 119.914 -0.413 0.000 2.295 117 V HA -0.206 3.911 4.120 -0.005 0.000 0.246 117 V C 2.112 178.095 176.094 -0.185 0.000 1.049 117 V CA 1.750 63.784 62.300 -0.443 0.000 1.024 117 V CB -0.599 30.713 31.823 -0.851 0.000 0.648 117 V HN 0.254 nan 8.190 nan 0.000 0.447 118 F N 0.200 120.098 119.950 -0.087 0.000 2.293 118 F HA -0.010 4.514 4.527 -0.006 0.000 0.300 118 F C 2.477 178.304 175.800 0.045 0.000 1.086 118 F CA 0.930 58.936 58.000 0.010 0.000 1.375 118 F CB -0.896 38.196 39.000 0.154 0.000 1.045 118 F HN 0.016 nan 8.300 nan 0.000 0.516 119 R N -0.773 119.840 120.500 0.188 0.000 2.115 119 R HA -0.155 4.182 4.340 -0.005 0.000 0.230 119 R C 2.245 178.582 176.300 0.062 0.000 1.111 119 R CA 1.024 57.198 56.100 0.123 0.000 0.976 119 R CB -0.526 29.831 30.300 0.095 0.000 0.870 119 R HN 0.265 nan 8.270 nan 0.000 0.445 120 F N 1.038 120.932 119.950 -0.094 0.000 2.113 120 F HA -0.125 4.399 4.527 -0.006 0.000 0.297 120 F C 1.705 177.364 175.800 -0.235 0.000 1.103 120 F CA 1.357 59.243 58.000 -0.190 0.000 1.248 120 F CB -0.121 38.745 39.000 -0.224 0.000 0.999 120 F HN -0.068 nan 8.300 nan 0.000 0.475 121 L N 0.063 121.193 121.223 -0.155 0.000 2.141 121 L HA -0.189 4.148 4.340 -0.005 0.000 0.209 121 L C 2.473 179.226 176.870 -0.194 0.000 1.094 121 L CA 1.604 56.225 54.840 -0.366 0.000 0.763 121 L CB -0.870 40.724 42.059 -0.775 0.000 0.908 121 L HN 0.258 nan 8.230 nan 0.000 0.437 122 E N 0.714 120.916 120.200 0.003 0.000 2.153 122 E HA -0.180 4.166 4.350 -0.005 0.000 0.194 122 E C 2.024 178.580 176.600 -0.073 0.000 0.988 122 E CA 1.124 57.574 56.400 0.084 0.000 0.811 122 E CB -0.012 29.752 29.700 0.107 0.000 0.746 122 E HN 0.493 nan 8.360 nan 0.000 0.466 123 G N 0.382 109.043 108.800 -0.231 0.000 2.744 123 G HA2 -0.051 3.906 3.960 -0.005 0.000 0.211 123 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.211 123 G C 0.744 175.410 174.900 -0.390 0.000 1.143 123 G CA -0.246 44.669 45.100 -0.308 0.000 0.788 123 G HN 0.083 nan 8.290 nan 0.000 0.534 124 M N 1.418 120.764 119.600 -0.423 0.000 2.266 124 M HA 0.250 4.727 4.480 -0.005 0.000 0.340 124 M C 0.391 176.595 176.300 -0.159 0.000 1.486 124 M CA -0.003 55.069 55.300 -0.380 0.000 1.209 124 M CB 1.174 33.550 32.600 -0.373 0.000 1.714 124 M HN -0.109 nan 8.290 nan 0.000 0.459 125 K N 1.148 121.479 120.400 -0.116 0.000 2.374 125 K HA 0.431 4.748 4.320 -0.005 0.000 0.196 125 K C 0.282 176.883 176.600 0.002 0.000 1.023 125 K CA 0.133 56.395 56.287 -0.040 0.000 1.103 125 K CB 0.440 32.921 32.500 -0.031 0.000 0.848 125 K HN 0.667 nan 8.250 nan 0.000 0.528 126 A N 1.459 124.289 122.820 0.017 0.000 2.587 126 A HA 0.588 4.905 4.320 -0.005 0.000 0.293 126 A C -2.895 174.743 177.584 0.090 0.000 1.087 126 A CA -1.460 50.614 52.037 0.061 0.000 0.692 126 A CB 1.133 20.181 19.000 0.079 0.000 1.291 126 A HN -0.168 nan 8.150 nan 0.000 0.407 127 P HA 0.407 nan 4.420 nan 0.000 0.265 127 P C -0.222 177.187 177.300 0.182 0.000 1.187 127 P CA 0.808 63.996 63.100 0.147 0.000 0.766 127 P CB 0.833 32.622 31.700 0.148 0.000 0.820 128 A N 2.020 124.969 122.820 0.216 0.000 2.586 128 A HA 0.576 4.893 4.320 -0.005 0.000 0.290 128 A C -1.481 176.231 177.584 0.213 0.000 1.086 128 A CA -0.505 51.682 52.037 0.251 0.000 0.665 128 A CB 0.919 20.171 19.000 0.420 0.000 1.279 128 A HN 0.247 nan 8.150 nan 0.000 0.423 129 V N 1.075 121.061 119.914 0.120 0.000 2.398 129 V HA 0.511 4.628 4.120 -0.005 0.000 0.286 129 V C -0.566 175.481 176.094 -0.078 0.000 1.026 129 V CA -0.262 61.982 62.300 -0.094 0.000 0.868 129 V CB 1.135 32.678 31.823 -0.465 0.000 0.982 129 V HN 0.624 nan 8.190 nan 0.000 0.443 130 L N 5.223 126.360 121.223 -0.143 0.000 2.316 130 L HA 0.541 4.878 4.340 -0.005 0.000 0.280 130 L C -0.956 175.765 176.870 -0.249 0.000 1.006 130 L CA -0.262 54.556 54.840 -0.037 0.000 0.836 130 L CB 1.165 43.255 42.059 0.052 0.000 1.221 130 L HN 0.455 nan 8.230 nan 0.000 0.418 131 F N 2.079 122.027 119.950 -0.004 0.000 2.421 131 F HA 0.439 4.962 4.527 -0.006 0.000 0.358 131 F C 0.852 176.625 175.800 -0.046 0.000 1.115 131 F CA 0.265 58.238 58.000 -0.045 0.000 1.160 131 F CB 1.447 40.409 39.000 -0.063 0.000 1.123 131 F HN 0.466 nan 8.300 nan 0.000 0.508 132 T N 2.042 116.613 114.554 0.028 0.000 2.565 132 T HA 0.425 4.772 4.350 -0.005 0.000 0.253 132 T C -1.048 173.544 174.700 -0.181 0.000 0.868 132 T CA -0.492 61.594 62.100 -0.023 0.000 1.213 132 T CB 0.713 69.615 68.868 0.056 0.000 1.518 132 T HN 0.501 nan 8.240 nan 0.000 0.474 133 H N -1.131 118.038 119.070 0.164 0.000 2.771 133 H HA 0.397 4.950 4.556 -0.005 0.000 0.367 133 H C 1.275 176.649 175.328 0.077 0.000 1.172 133 H CA -0.188 55.955 56.048 0.159 0.000 1.186 133 H CB 1.584 31.508 29.762 0.271 0.000 1.790 133 H HN 0.829 nan 8.280 nan 0.000 0.556 134 G N 0.455 109.340 108.800 0.141 0.000 2.469 134 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.219 134 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.219 134 G C 1.585 176.584 174.900 0.165 0.000 1.150 134 G CA 0.936 46.090 45.100 0.090 0.000 0.763 134 G HN 0.671 nan 8.290 nan 0.000 0.561 135 G N 0.039 108.993 108.800 0.258 0.000 2.422 135 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.218 135 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.218 135 G C 1.733 176.952 174.900 0.532 0.000 1.140 135 G CA 1.107 46.416 45.100 0.349 0.000 0.775 135 G HN 0.344 nan 8.290 nan 0.000 0.545 136 V N 0.504 120.695 119.914 0.461 0.000 2.323 136 V HA -0.131 3.986 4.120 -0.005 0.000 0.244 136 V C 2.998 179.161 176.094 0.115 0.000 1.041 136 V CA 1.319 63.774 62.300 0.258 0.000 1.025 136 V CB -0.260 31.669 31.823 0.176 0.000 0.656 136 V HN 0.236 nan 8.190 nan 0.000 0.451 137 V N 0.173 120.145 119.914 0.096 0.000 2.343 137 V HA -0.279 3.838 4.120 -0.005 0.000 0.247 137 V C 2.552 178.660 176.094 0.022 0.000 1.051 137 V CA 2.420 64.738 62.300 0.029 0.000 1.036 137 V CB -0.824 31.001 31.823 0.003 0.000 0.654 137 V HN 0.493 nan 8.190 nan 0.000 0.451 138 R N 0.212 120.730 120.500 0.029 0.000 2.081 138 R HA -0.156 4.181 4.340 -0.005 0.000 0.235 138 R C 2.337 178.545 176.300 -0.154 0.000 1.131 138 R CA 1.629 57.673 56.100 -0.092 0.000 0.960 138 R CB -0.456 29.765 30.300 -0.132 0.000 0.856 138 R HN 0.481 nan 8.270 nan 0.000 0.436 139 A N 0.224 123.076 122.820 0.053 0.000 1.908 139 A HA -0.122 4.195 4.320 -0.005 0.000 0.218 139 A C 2.251 180.020 177.584 0.308 0.000 1.181 139 A CA 1.707 53.881 52.037 0.228 0.000 0.627 139 A CB -0.550 18.607 19.000 0.262 0.000 0.818 139 A HN 0.238 nan 8.150 nan 0.000 0.445 140 V N -0.030 120.020 119.914 0.227 0.000 2.307 140 V HA -0.230 3.887 4.120 -0.005 0.000 0.245 140 V C 2.571 178.785 176.094 0.200 0.000 1.045 140 V CA 1.878 64.336 62.300 0.264 0.000 1.024 140 V CB -0.766 31.094 31.823 0.062 0.000 0.651 140 V HN 0.565 nan 8.190 nan 0.000 0.449 141 L N -0.566 120.703 121.223 0.077 0.000 2.042 141 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 141 L C 2.816 179.694 176.870 0.013 0.000 1.076 141 L CA 1.725 56.581 54.840 0.027 0.000 0.749 141 L CB -0.589 41.454 42.059 -0.027 0.000 0.893 141 L HN 0.244 nan 8.230 nan 0.000 0.432 142 R N -0.197 120.290 120.500 -0.022 0.000 2.081 142 R HA -0.136 4.201 4.340 -0.005 0.000 0.235 142 R C 2.345 178.673 176.300 0.046 0.000 1.131 142 R CA 1.330 57.410 56.100 -0.034 0.000 0.960 142 R CB -0.466 29.743 30.300 -0.152 0.000 0.856 142 R HN 0.352 nan 8.270 nan 0.000 0.436 143 A N 0.812 123.706 122.820 0.124 0.000 2.067 143 A HA -0.051 4.266 4.320 -0.005 0.000 0.219 143 A C 1.766 179.346 177.584 -0.008 0.000 1.158 143 A CA 0.935 53.019 52.037 0.078 0.000 0.661 143 A CB -0.187 18.854 19.000 0.069 0.000 0.801 143 A HN 0.190 nan 8.150 nan 0.000 0.452 144 L N -0.990 120.249 121.223 0.027 0.000 2.685 144 L HA 0.255 4.592 4.340 -0.005 0.000 0.233 144 L C 1.419 178.271 176.870 -0.030 0.000 1.173 144 L CA 0.359 55.186 54.840 -0.022 0.000 0.961 144 L CB -0.254 41.819 42.059 0.022 0.000 1.217 144 L HN 0.519 nan 8.230 nan 0.000 0.478 145 G N 0.433 109.221 108.800 -0.020 0.000 2.160 145 G HA2 -0.243 3.713 3.960 -0.005 0.000 0.251 145 G HA3 -0.243 3.713 3.960 -0.005 0.000 0.251 145 G C 0.012 174.898 174.900 -0.022 0.000 1.008 145 G CA 0.146 45.233 45.100 -0.021 0.000 0.724 145 G HN 0.503 nan 8.290 nan 0.000 0.514 146 E N -0.596 119.589 120.200 -0.024 0.000 2.359 146 E HA 0.413 4.760 4.350 -0.005 0.000 0.266 146 E C -0.839 175.735 176.600 -0.044 0.000 0.920 146 E CA -1.055 55.326 56.400 -0.031 0.000 0.788 146 E CB 1.467 31.148 29.700 -0.032 0.000 1.279 146 E HN 0.181 nan 8.360 nan 0.000 0.438 147 D N -0.158 120.215 120.400 -0.045 0.000 2.458 147 D HA 0.087 4.724 4.640 -0.005 0.000 0.243 147 D C 0.642 176.899 176.300 -0.072 0.000 1.146 147 D CA 0.403 54.368 54.000 -0.059 0.000 0.877 147 D CB 0.653 41.424 40.800 -0.048 0.000 1.176 147 D HN 0.550 nan 8.370 nan 0.000 0.461 148 G N 3.486 112.223 108.800 -0.105 0.000 3.284 148 G HA2 0.146 4.103 3.960 -0.005 0.000 0.236 148 G HA3 0.146 4.103 3.960 -0.005 0.000 0.236 148 G C 0.279 175.126 174.900 -0.088 0.000 1.158 148 G CA -0.304 44.732 45.100 -0.107 0.000 0.774 148 G HN 0.434 nan 8.290 nan 0.000 0.545 149 L N 1.719 122.895 121.223 -0.079 0.000 2.290 149 L HA 0.555 4.892 4.340 -0.005 0.000 0.284 149 L C -0.007 176.830 176.870 -0.054 0.000 1.078 149 L CA -0.789 54.010 54.840 -0.068 0.000 0.815 149 L CB 1.411 43.424 42.059 -0.076 0.000 1.162 149 L HN -0.014 nan 8.230 nan 0.000 0.435 150 V N 1.611 121.496 119.914 -0.048 0.000 2.925 150 V HA 0.664 4.781 4.120 -0.005 0.000 0.311 150 V C -2.671 173.399 176.094 -0.040 0.000 1.104 150 V CA -2.373 59.902 62.300 -0.041 0.000 0.954 150 V CB 1.761 33.560 31.823 -0.039 0.000 1.022 150 V HN 0.482 nan 8.190 nan 0.000 0.427 151 P HA 0.389 nan 4.420 nan 0.000 0.269 151 P C -2.774 174.508 177.300 -0.030 0.000 1.215 151 P CA -1.092 61.994 63.100 -0.024 0.000 0.780 151 P CB -0.210 31.483 31.700 -0.011 0.000 0.898 152 P HA 0.094 nan 4.420 nan 0.000 0.268 152 P C 0.762 178.060 177.300 -0.003 0.000 1.205 152 P CA 0.970 64.046 63.100 -0.040 0.000 0.771 152 P CB 0.218 31.915 31.700 -0.004 0.000 0.858 153 G N 1.181 109.983 108.800 0.005 0.000 2.160 153 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.251 153 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.251 153 G C 0.239 175.166 174.900 0.045 0.000 1.008 153 G CA 0.379 45.508 45.100 0.049 0.000 0.724 153 G HN 0.801 nan 8.290 nan 0.000 0.514 154 S N -1.109 114.603 115.700 0.020 0.000 2.689 154 S HA 0.982 5.448 4.470 -0.005 0.000 0.306 154 S C -0.016 174.596 174.600 0.019 0.000 1.104 154 S CA 0.363 58.578 58.200 0.025 0.000 0.973 154 S CB 2.753 65.958 63.200 0.008 0.000 1.121 154 S HN 1.956 nan 8.310 nan 0.000 0.523 155 A N 0.198 123.041 122.820 0.038 0.000 2.479 155 A HA 0.881 5.197 4.320 -0.005 0.000 0.296 155 A C -0.661 176.920 177.584 -0.004 0.000 1.121 155 A CA -0.522 51.538 52.037 0.038 0.000 0.743 155 A CB 1.524 20.608 19.000 0.139 0.000 1.323 155 A HN 2.038 nan 8.150 nan 0.000 0.415 156 V N -2.099 117.776 119.914 -0.065 0.000 2.733 156 V HA 0.885 5.002 4.120 -0.005 0.000 0.306 156 V C -0.192 175.699 176.094 -0.339 0.000 1.084 156 V CA -0.307 61.891 62.300 -0.170 0.000 0.905 156 V CB 0.937 32.688 31.823 -0.119 0.000 1.010 156 V HN 1.969 nan 8.190 nan 0.000 0.424 157 A N 4.382 126.830 122.820 -0.620 0.000 2.305 157 A HA 0.973 5.290 4.320 -0.005 0.000 0.322 157 A C -0.108 177.194 177.584 -0.471 0.000 1.187 157 A CA -0.170 51.301 52.037 -0.943 0.000 0.825 157 A CB 1.455 19.359 19.000 -1.827 0.000 1.164 157 A HN 2.323 nan 8.150 nan 0.000 0.498 158 V N -0.398 119.333 119.914 -0.304 0.000 2.962 158 V HA 0.673 4.789 4.120 -0.005 0.000 0.313 158 V C -0.822 175.248 176.094 -0.039 0.000 1.099 158 V CA -0.841 61.391 62.300 -0.113 0.000 0.971 158 V CB 2.085 33.917 31.823 0.015 0.000 1.028 158 V HN 0.739 nan 8.190 nan 0.000 0.430 159 D N 3.816 124.212 120.400 -0.007 0.000 2.524 159 D HA 0.141 4.777 4.640 -0.005 0.000 0.222 159 D C -0.207 176.137 176.300 0.073 0.000 1.142 159 D CA -0.428 53.587 54.000 0.025 0.000 0.973 159 D CB 0.176 40.965 40.800 -0.020 0.000 1.025 159 D HN 0.738 nan 8.370 nan 0.000 0.519 160 W N 5.091 126.347 121.300 -0.073 0.000 2.210 160 W HA 0.179 4.835 4.660 -0.006 0.000 0.330 160 W C -2.055 174.420 176.519 -0.074 0.000 1.334 160 W CA -1.531 55.769 57.345 -0.075 0.000 1.227 160 W CB 1.296 30.719 29.460 -0.063 0.000 1.178 160 W HN 0.339 nan 8.180 nan 0.000 0.560 161 P HA 0.251 nan 4.420 nan 0.000 0.240 161 P C 0.116 176.967 177.300 -0.748 0.000 1.854 161 P CA 0.032 62.212 63.100 -1.534 0.000 1.081 161 P CB 0.366 30.970 31.700 -1.825 0.000 1.646 162 R N 0.701 120.973 120.500 -0.379 0.000 2.119 162 R HA 0.230 4.567 4.340 -0.005 0.000 0.202 162 R C 0.946 177.152 176.300 -0.156 0.000 1.114 162 R CA 0.589 56.544 56.100 -0.242 0.000 1.089 162 R CB 0.326 30.526 30.300 -0.166 0.000 1.000 162 R HN 0.254 nan 8.270 nan 0.000 0.487 163 R N -0.952 119.491 120.500 -0.096 0.000 2.733 163 R HA 0.396 4.733 4.340 -0.005 0.000 0.272 163 R C -1.338 174.938 176.300 -0.039 0.000 1.029 163 R CA -0.888 55.174 56.100 -0.063 0.000 0.888 163 R CB 1.119 31.381 30.300 -0.064 0.000 1.251 163 R HN -0.207 nan 8.270 nan 0.000 0.464 164 V N 2.220 122.106 119.914 -0.046 0.000 2.607 164 V HA 0.213 4.330 4.120 -0.005 0.000 0.289 164 V C 0.921 176.960 176.094 -0.091 0.000 1.053 164 V CA -0.414 61.847 62.300 -0.066 0.000 0.996 164 V CB 1.271 33.058 31.823 -0.061 0.000 0.995 164 V HN 0.663 nan 8.190 nan 0.000 0.476 165 L N 4.099 125.237 121.223 -0.141 0.000 2.349 165 L HA 0.419 4.756 4.340 -0.005 0.000 0.200 165 L C 0.302 177.081 176.870 -0.153 0.000 1.064 165 L CA 0.706 55.459 54.840 -0.146 0.000 0.821 165 L CB 0.689 42.634 42.059 -0.190 0.000 1.027 165 L HN 0.490 nan 8.230 nan 0.000 0.476 166 V N -0.316 119.466 119.914 -0.221 0.000 3.167 166 V HA 0.434 4.551 4.120 -0.005 0.000 0.293 166 V C -1.600 174.387 176.094 -0.179 0.000 1.379 166 V CA -0.643 61.553 62.300 -0.172 0.000 1.019 166 V CB 2.646 34.377 31.823 -0.154 0.000 1.115 166 V HN 0.144 nan 8.190 nan 0.000 0.442 167 R N 3.682 124.125 120.500 -0.095 0.000 2.480 167 R HA 0.696 5.032 4.340 -0.005 0.000 0.306 167 R C -1.632 174.659 176.300 -0.015 0.000 0.958 167 R CA -0.749 55.312 56.100 -0.065 0.000 0.861 167 R CB 2.050 32.321 30.300 -0.048 0.000 1.171 167 R HN 0.497 nan 8.270 nan 0.000 0.445 168 L N 2.261 123.494 121.223 0.017 0.000 2.343 168 L HA 0.693 5.030 4.340 -0.005 0.000 0.278 168 L C -1.272 175.631 176.870 0.054 0.000 0.996 168 L CA -0.264 54.615 54.840 0.065 0.000 0.831 168 L CB 1.745 43.895 42.059 0.151 0.000 1.232 168 L HN 0.786 nan 8.230 nan 0.000 0.413 169 A N 5.991 128.836 122.820 0.042 0.000 2.371 169 A HA 0.863 5.180 4.320 -0.005 0.000 0.311 169 A C -1.448 176.159 177.584 0.038 0.000 1.068 169 A CA -0.555 51.502 52.037 0.034 0.000 0.744 169 A CB 1.133 20.144 19.000 0.018 0.000 1.239 169 A HN 0.706 nan 8.150 nan 0.000 0.435 170 L N 1.564 122.811 121.223 0.040 0.000 2.333 170 L HA 0.551 4.887 4.340 -0.005 0.000 0.269 170 L C -0.706 176.183 176.870 0.031 0.000 1.010 170 L CA -1.019 53.844 54.840 0.039 0.000 0.818 170 L CB 2.038 44.125 42.059 0.047 0.000 1.306 170 L HN 0.626 nan 8.230 nan 0.000 0.430 171 D N 0.000 120.416 120.400 0.027 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.014 54.000 0.023 0.000 0.868 171 D CB 0.000 40.811 40.800 0.019 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683