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 2cg8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDQLQIKDLE MFAYHGLFPS EKELGQKFIV SAILSYDMTK AATDXXXXAS DATA SEQUENCE VHYGELCQQW TTWFQETSED LIETVAYKLV ERTFESYPLV QEMKLELKKP DATA SEQUENCE WAPVHLSLDT CSVTIHRRKQ RAFIALGSNM GDKQANLKQA IDKLRARGIH DATA SEQUENCE ILKESSVLAT XXXXXXXXDS FANQVVEVET WLPAQDLLET LLAIESELGR DATA SEQUENCE XXXXXXXXRL IDLDLLFVED QILYTDDLIL PHPYIAERLF VLESLQEIAP DATA SEQUENCE HFIHPILKQP IRNLYDAL 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 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 D N 2.122 122.464 120.400 -0.097 0.000 2.384 2 D HA 0.637 5.276 4.640 -0.002 0.000 0.250 2 D C -1.156 175.006 176.300 -0.229 0.000 1.029 2 D CA -0.049 53.858 54.000 -0.156 0.000 0.990 2 D CB 1.555 42.240 40.800 -0.192 0.000 1.175 2 D HN 0.504 nan 8.370 nan 0.000 0.532 3 Q N 0.291 119.961 119.800 -0.217 0.000 2.340 3 Q HA 0.499 4.838 4.340 -0.002 0.000 0.276 3 Q C -1.298 174.602 176.000 -0.168 0.000 1.048 3 Q CA -1.016 54.667 55.803 -0.200 0.000 0.832 3 Q CB 2.571 31.252 28.738 -0.095 0.000 1.373 3 Q HN 0.214 nan 8.270 nan 0.000 0.409 4 L N 2.491 123.638 121.223 -0.127 0.000 2.282 4 L HA 0.373 4.712 4.340 -0.002 0.000 0.288 4 L C -0.965 175.921 176.870 0.026 0.000 1.033 4 L CA 0.270 55.111 54.840 0.001 0.000 0.807 4 L CB 1.254 43.377 42.059 0.107 0.000 1.209 4 L HN 0.682 nan 8.230 nan 0.000 0.423 5 Q N 4.058 123.864 119.800 0.010 0.000 2.397 5 Q HA 0.626 4.965 4.340 -0.002 0.000 0.275 5 Q C -1.427 174.568 176.000 -0.010 0.000 1.090 5 Q CA -0.943 54.870 55.803 0.016 0.000 0.809 5 Q CB 2.381 31.116 28.738 -0.005 0.000 1.362 5 Q HN 0.552 nan 8.270 nan 0.000 0.431 6 I N 2.112 122.714 120.570 0.053 0.000 2.328 6 I HA 0.268 4.437 4.170 -0.002 0.000 0.287 6 I C -0.646 175.489 176.117 0.029 0.000 1.012 6 I CA -0.222 61.101 61.300 0.039 0.000 1.195 6 I CB 1.350 39.450 38.000 0.166 0.000 1.350 6 I HN 0.452 nan 8.210 nan 0.000 0.464 7 K N 5.770 126.156 120.400 -0.024 0.000 2.240 7 K HA 0.378 4.697 4.320 -0.002 0.000 0.271 7 K C -0.826 175.753 176.600 -0.035 0.000 1.018 7 K CA -0.652 55.617 56.287 -0.030 0.000 0.874 7 K CB 0.869 33.343 32.500 -0.043 0.000 1.098 7 K HN 0.448 nan 8.250 nan 0.000 0.458 8 D N 1.786 122.163 120.400 -0.039 0.000 2.718 8 D HA -0.191 4.448 4.640 -0.002 0.000 0.242 8 D C -0.685 175.578 176.300 -0.061 0.000 1.123 8 D CA 0.692 54.659 54.000 -0.055 0.000 0.690 8 D CB -0.688 40.081 40.800 -0.051 0.000 1.059 8 D HN 0.492 nan 8.370 nan 0.000 0.429 9 L N 0.653 121.845 121.223 -0.052 0.000 2.367 9 L HA 0.135 4.474 4.340 -0.002 0.000 0.275 9 L C 0.901 177.701 176.870 -0.117 0.000 1.129 9 L CA 0.077 54.887 54.840 -0.051 0.000 0.839 9 L CB 0.552 42.617 42.059 0.010 0.000 1.133 9 L HN -0.017 nan 8.230 nan 0.000 0.453 10 E N 5.663 125.794 120.200 -0.114 0.000 2.266 10 E HA 0.429 4.778 4.350 -0.002 0.000 0.277 10 E C -0.882 175.586 176.600 -0.221 0.000 1.018 10 E CA -0.387 55.897 56.400 -0.193 0.000 0.840 10 E CB 2.029 31.651 29.700 -0.129 0.000 1.082 10 E HN 0.563 nan 8.360 nan 0.000 0.395 11 M N 2.688 122.064 119.600 -0.373 0.000 2.238 11 M HA 0.289 4.768 4.480 -0.002 0.000 0.278 11 M C -1.522 174.582 176.300 -0.326 0.000 1.040 11 M CA -0.544 54.583 55.300 -0.288 0.000 0.969 11 M CB 1.486 33.733 32.600 -0.589 0.000 1.694 11 M HN 0.385 nan 8.290 nan 0.000 0.472 12 F N 2.197 122.153 119.950 0.011 0.000 2.410 12 F HA 0.775 5.301 4.527 -0.002 0.000 0.348 12 F C 0.580 176.438 175.800 0.096 0.000 1.106 12 F CA -0.023 57.988 58.000 0.018 0.000 1.163 12 F CB 1.130 40.088 39.000 -0.069 0.000 1.129 12 F HN 0.645 nan 8.300 nan 0.000 0.516 13 A N 2.304 125.264 122.820 0.234 0.000 2.765 13 A HA 0.708 5.027 4.320 -0.002 0.000 0.305 13 A C -1.637 175.755 177.584 -0.321 0.000 1.229 13 A CA -0.535 51.500 52.037 -0.005 0.000 0.653 13 A CB 0.589 19.577 19.000 -0.021 0.000 1.375 13 A HN 0.567 nan 8.150 nan 0.000 0.540 14 Y N 0.267 120.474 120.300 -0.154 0.000 2.698 14 Y HA 0.304 4.853 4.550 -0.002 0.000 0.261 14 Y C 0.251 176.113 175.900 -0.063 0.000 1.104 14 Y CA -0.329 57.759 58.100 -0.020 0.000 1.145 14 Y CB -0.120 38.339 38.460 -0.001 0.000 1.191 14 Y HN 0.640 nan 8.280 nan 0.000 0.564 15 H N -0.211 119.007 119.070 0.247 0.000 2.597 15 H HA 0.659 5.214 4.556 -0.002 0.000 0.370 15 H C 0.801 176.288 175.328 0.266 0.000 1.281 15 H CA 0.332 56.464 56.048 0.140 0.000 1.422 15 H CB 0.984 30.682 29.762 -0.106 0.000 1.524 15 H HN 0.395 nan 8.280 nan 0.000 0.607 16 G N -0.745 108.252 108.800 0.329 0.000 2.333 16 G HA2 0.033 3.992 3.960 -0.002 0.000 0.330 16 G HA3 0.033 3.992 3.960 -0.002 0.000 0.330 16 G C -0.594 174.434 174.900 0.212 0.000 1.465 16 G CA -0.788 44.488 45.100 0.293 0.000 0.996 16 G HN 0.357 nan 8.290 nan 0.000 0.655 17 L N 0.032 121.359 121.223 0.174 0.000 2.202 17 L HA 0.423 4.762 4.340 -0.002 0.000 0.205 17 L C 1.438 178.320 176.870 0.020 0.000 1.083 17 L CA 0.646 55.493 54.840 0.011 0.000 0.790 17 L CB -0.979 40.984 42.059 -0.160 0.000 0.942 17 L HN 0.443 nan 8.230 nan 0.000 0.452 18 F N 2.568 122.570 119.950 0.087 0.000 2.529 18 F HA 0.146 4.673 4.527 -0.001 0.000 0.365 18 F C -0.822 175.029 175.800 0.084 0.000 1.102 18 F CA -1.358 56.690 58.000 0.079 0.000 1.271 18 F CB 0.045 39.095 39.000 0.083 0.000 1.120 18 F HN -0.026 nan 8.300 nan 0.000 0.579 19 P HA -0.118 nan 4.420 nan 0.000 0.225 19 P C 0.888 178.295 177.300 0.179 0.000 1.148 19 P CA 1.110 64.314 63.100 0.173 0.000 0.779 19 P CB 0.130 31.902 31.700 0.120 0.000 0.780 20 S N 0.483 116.304 115.700 0.202 0.000 2.414 20 S HA -0.072 4.397 4.470 -0.002 0.000 0.227 20 S C 1.864 176.562 174.600 0.164 0.000 1.022 20 S CA 0.866 59.154 58.200 0.147 0.000 0.958 20 S CB -0.550 62.709 63.200 0.099 0.000 0.797 20 S HN 0.337 nan 8.310 nan 0.000 0.493 21 E N 1.473 121.798 120.200 0.209 0.000 2.072 21 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 21 E C 1.880 178.637 176.600 0.262 0.000 0.985 21 E CA 0.788 57.321 56.400 0.222 0.000 0.801 21 E CB -0.064 29.797 29.700 0.269 0.000 0.750 21 E HN 0.451 nan 8.360 nan 0.000 0.452 22 K N 0.537 121.086 120.400 0.249 0.000 2.288 22 K HA -0.126 4.193 4.320 -0.002 0.000 0.201 22 K C 1.986 178.751 176.600 0.275 0.000 1.048 22 K CA 0.815 57.259 56.287 0.261 0.000 0.956 22 K CB 0.097 32.700 32.500 0.171 0.000 0.746 22 K HN -0.027 nan 8.250 nan 0.000 0.461 23 E N 1.460 121.793 120.200 0.221 0.000 2.051 23 E HA -0.048 4.301 4.350 -0.002 0.000 0.189 23 E C 1.715 178.482 176.600 0.279 0.000 0.979 23 E CA 1.065 57.574 56.400 0.181 0.000 0.803 23 E CB -0.004 29.774 29.700 0.130 0.000 0.761 23 E HN 0.152 nan 8.360 nan 0.000 0.451 24 L N -0.743 120.646 121.223 0.277 0.000 2.354 24 L HA 0.262 4.601 4.340 -0.002 0.000 0.212 24 L C 1.218 178.236 176.870 0.247 0.000 1.091 24 L CA 0.213 55.207 54.840 0.257 0.000 0.828 24 L CB -0.432 41.727 42.059 0.168 0.000 0.973 24 L HN 0.379 nan 8.230 nan 0.000 0.461 25 G N 0.798 109.709 108.800 0.186 0.000 2.804 25 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.230 25 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.230 25 G C -0.591 174.286 174.900 -0.039 0.000 1.386 25 G CA 0.155 45.125 45.100 -0.217 0.000 0.875 25 G HN 0.488 nan 8.290 nan 0.000 0.557 26 Q N -1.970 117.763 119.800 -0.111 0.000 2.804 26 Q HA 0.640 4.979 4.340 -0.002 0.000 0.302 26 Q C -0.885 174.691 176.000 -0.706 0.000 0.885 26 Q CA -1.126 54.563 55.803 -0.191 0.000 0.759 26 Q CB 1.178 29.768 28.738 -0.247 0.000 1.465 26 Q HN 0.689 nan 8.270 nan 0.000 0.432 27 K N 0.744 120.262 120.400 -1.470 0.000 2.249 27 K HA 0.487 4.806 4.320 -0.002 0.000 0.280 27 K C -1.531 174.229 176.600 -1.401 0.000 1.033 27 K CA -0.119 55.119 56.287 -1.750 0.000 0.946 27 K CB 0.458 31.651 32.500 -2.178 0.000 1.005 27 K HN 0.457 nan 8.250 nan 0.000 0.469 28 F N 3.183 122.692 119.950 -0.736 0.000 2.577 28 F HA 0.471 4.997 4.527 -0.001 0.000 0.318 28 F C -0.295 175.232 175.800 -0.455 0.000 1.065 28 F CA -1.012 56.733 58.000 -0.425 0.000 0.929 28 F CB 1.336 40.253 39.000 -0.138 0.000 1.237 28 F HN 0.256 nan 8.300 nan 0.000 0.468 29 I N 2.095 122.598 120.570 -0.113 0.000 2.465 29 I HA 0.535 4.704 4.170 -0.002 0.000 0.291 29 I C -0.999 175.040 176.117 -0.130 0.000 1.014 29 I CA -0.602 60.599 61.300 -0.164 0.000 1.093 29 I CB 2.019 39.934 38.000 -0.141 0.000 1.267 29 I HN 0.217 nan 8.210 nan 0.000 0.431 30 V N 4.755 124.569 119.914 -0.168 0.000 2.555 30 V HA 0.648 4.767 4.120 -0.002 0.000 0.302 30 V C -0.364 175.664 176.094 -0.110 0.000 1.038 30 V CA -0.350 61.850 62.300 -0.168 0.000 0.887 30 V CB 1.978 33.644 31.823 -0.262 0.000 0.991 30 V HN 0.755 nan 8.190 nan 0.000 0.434 31 S N 2.648 118.281 115.700 -0.112 0.000 2.547 31 S HA 0.904 5.373 4.470 -0.002 0.000 0.281 31 S C -0.458 174.092 174.600 -0.084 0.000 1.118 31 S CA -0.334 57.828 58.200 -0.064 0.000 0.947 31 S CB 1.892 65.061 63.200 -0.051 0.000 1.053 31 S HN 1.114 nan 8.310 nan 0.000 0.482 32 A N 2.630 125.444 122.820 -0.010 0.000 2.515 32 A HA 0.895 5.213 4.320 -0.002 0.000 0.296 32 A C -1.453 176.153 177.584 0.037 0.000 1.094 32 A CA -0.697 51.330 52.037 -0.017 0.000 0.718 32 A CB 1.042 20.003 19.000 -0.066 0.000 1.307 32 A HN 0.750 nan 8.150 nan 0.000 0.408 33 I N 1.833 122.410 120.570 0.011 0.000 2.439 33 I HA 0.327 4.496 4.170 -0.002 0.000 0.283 33 I C -1.041 175.096 176.117 0.033 0.000 1.023 33 I CA -0.225 61.085 61.300 0.016 0.000 1.100 33 I CB 1.349 39.340 38.000 -0.015 0.000 1.238 33 I HN 0.424 nan 8.210 nan 0.000 0.445 34 L N 5.158 126.415 121.223 0.057 0.000 2.307 34 L HA 0.581 4.920 4.340 -0.002 0.000 0.284 34 L C -0.098 176.818 176.870 0.077 0.000 1.023 34 L CA -0.371 54.523 54.840 0.089 0.000 0.810 34 L CB 1.761 43.904 42.059 0.140 0.000 1.231 34 L HN 0.537 nan 8.230 nan 0.000 0.423 35 S N 1.982 117.761 115.700 0.132 0.000 2.536 35 S HA 0.878 5.347 4.470 -0.002 0.000 0.298 35 S C -1.261 173.469 174.600 0.217 0.000 1.083 35 S CA -0.597 57.638 58.200 0.057 0.000 0.995 35 S CB 1.855 65.101 63.200 0.077 0.000 1.058 35 S HN 0.574 nan 8.310 nan 0.000 0.488 36 Y N -1.318 119.016 120.300 0.057 0.000 2.786 36 Y HA 0.387 4.936 4.550 -0.002 0.000 0.365 36 Y C -1.622 174.306 175.900 0.046 0.000 1.171 36 Y CA -1.252 56.884 58.100 0.059 0.000 1.214 36 Y CB 0.123 38.623 38.460 0.066 0.000 1.411 36 Y HN 0.471 nan 8.280 nan 0.000 0.485 37 D N 2.631 123.175 120.400 0.239 0.000 2.346 37 D HA 0.185 4.824 4.640 -0.002 0.000 0.260 37 D C 0.275 176.680 176.300 0.175 0.000 1.252 37 D CA 0.117 54.193 54.000 0.127 0.000 0.895 37 D CB 0.916 41.780 40.800 0.107 0.000 1.097 37 D HN 0.750 nan 8.370 nan 0.000 0.489 38 M N 2.467 122.096 119.600 0.048 0.000 2.563 38 M HA -0.041 4.438 4.480 -0.002 0.000 0.231 38 M C 1.940 178.284 176.300 0.072 0.000 1.136 38 M CA -0.010 55.342 55.300 0.086 0.000 1.026 38 M CB 0.221 32.811 32.600 -0.018 0.000 1.597 38 M HN 0.329 nan 8.290 nan 0.000 0.495 39 T N 0.919 115.508 114.554 0.059 0.000 2.746 39 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 39 T C 1.775 176.503 174.700 0.047 0.000 1.039 39 T CA 1.798 63.923 62.100 0.041 0.000 1.142 39 T CB 0.121 69.010 68.868 0.035 0.000 0.866 39 T HN 0.346 nan 8.240 nan 0.000 0.444 40 K N 0.729 121.166 120.400 0.062 0.000 2.002 40 K HA 0.157 4.476 4.320 -0.002 0.000 0.209 40 K C 2.391 179.022 176.600 0.053 0.000 1.048 40 K CA 1.477 57.797 56.287 0.054 0.000 0.930 40 K CB -0.827 31.709 32.500 0.060 0.000 0.714 40 K HN 0.323 nan 8.250 nan 0.000 0.438 41 A N 0.399 123.263 122.820 0.073 0.000 1.978 41 A HA -0.091 4.228 4.320 -0.002 0.000 0.220 41 A C 2.254 179.864 177.584 0.043 0.000 1.170 41 A CA 1.990 54.065 52.037 0.064 0.000 0.636 41 A CB -0.837 18.221 19.000 0.095 0.000 0.810 41 A HN 0.487 nan 8.150 nan 0.000 0.448 42 A N -2.284 120.560 122.820 0.040 0.000 2.030 42 A HA 0.133 4.452 4.320 -0.002 0.000 0.215 42 A C 2.110 179.705 177.584 0.019 0.000 1.164 42 A CA 1.789 53.840 52.037 0.024 0.000 0.697 42 A CB -0.370 18.642 19.000 0.020 0.000 0.827 42 A HN 0.359 nan 8.150 nan 0.000 0.457 43 T N -0.392 114.175 114.554 0.022 0.000 3.023 43 T HA 0.117 4.466 4.350 -0.002 0.000 0.249 43 T C 0.203 174.913 174.700 0.016 0.000 1.050 43 T CA 0.260 62.371 62.100 0.018 0.000 1.088 43 T CB -0.107 68.773 68.868 0.019 0.000 0.946 43 T HN 0.444 nan 8.240 nan 0.000 0.480 50 S N -1.044 114.667 115.700 0.017 0.000 2.565 50 S HA 0.683 5.152 4.470 -0.002 0.000 0.269 50 S C -0.707 173.934 174.600 0.069 0.000 1.153 50 S CA -0.253 57.965 58.200 0.030 0.000 0.835 50 S CB 1.346 64.599 63.200 0.089 0.000 1.122 50 S HN 0.942 nan 8.310 nan 0.000 0.462 51 V N 2.162 122.103 119.914 0.046 0.000 2.953 51 V HA 0.434 4.553 4.120 -0.002 0.000 0.304 51 V C -0.471 175.676 176.094 0.090 0.000 1.073 51 V CA -0.342 61.998 62.300 0.065 0.000 1.064 51 V CB 0.485 32.258 31.823 -0.083 0.000 1.047 51 V HN 0.927 nan 8.190 nan 0.000 0.478 52 H N 2.046 120.988 119.070 -0.214 0.000 2.459 52 H HA 0.418 4.973 4.556 -0.002 0.000 0.332 52 H C 0.162 175.293 175.328 -0.330 0.000 1.094 52 H CA -0.930 54.911 56.048 -0.345 0.000 1.224 52 H CB 0.535 30.184 29.762 -0.188 0.000 1.449 52 H HN 0.567 nan 8.280 nan 0.000 0.484 53 Y N 1.380 121.653 120.300 -0.045 0.000 2.089 53 Y HA -0.173 4.376 4.550 -0.002 0.000 0.282 53 Y C 2.621 178.435 175.900 -0.142 0.000 1.139 53 Y CA 0.736 58.757 58.100 -0.130 0.000 1.123 53 Y CB -0.419 37.980 38.460 -0.101 0.000 0.980 53 Y HN 0.805 nan 8.280 nan 0.000 0.493 54 G N 0.061 108.930 108.800 0.115 0.000 2.556 54 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.220 54 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.220 54 G C 1.369 176.238 174.900 -0.051 0.000 1.156 54 G CA 1.688 46.803 45.100 0.025 0.000 0.766 54 G HN 0.441 nan 8.290 nan 0.000 0.583 55 E N -0.537 119.630 120.200 -0.054 0.000 2.046 55 E HA 0.093 4.442 4.350 -0.002 0.000 0.190 55 E C 2.548 179.013 176.600 -0.224 0.000 0.982 55 E CA 0.121 56.458 56.400 -0.104 0.000 0.800 55 E CB -0.198 29.465 29.700 -0.062 0.000 0.756 55 E HN 0.317 nan 8.360 nan 0.000 0.449 56 L N 0.550 121.584 121.223 -0.316 0.000 2.012 56 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 56 L C 2.385 178.739 176.870 -0.861 0.000 1.073 56 L CA 1.364 55.782 54.840 -0.702 0.000 0.748 56 L CB -0.314 41.266 42.059 -0.799 0.000 0.891 56 L HN 0.401 nan 8.230 nan 0.000 0.431 57 C N -0.904 118.086 119.300 -0.518 0.000 2.425 57 C HA -0.177 4.282 4.460 -0.002 0.000 0.277 57 C C 2.696 177.573 174.990 -0.189 0.000 1.280 57 C CA 0.753 59.591 59.018 -0.301 0.000 1.744 57 C CB -0.610 27.049 27.740 -0.135 0.000 1.989 57 C HN 0.553 nan 8.230 nan 0.000 0.491 58 Q N 0.597 120.276 119.800 -0.202 0.000 2.079 58 Q HA -0.134 4.205 4.340 -0.002 0.000 0.200 58 Q C 2.347 178.210 176.000 -0.229 0.000 0.974 58 Q CA 1.655 57.367 55.803 -0.152 0.000 0.840 58 Q CB -0.260 28.405 28.738 -0.122 0.000 0.898 58 Q HN 0.650 nan 8.270 nan 0.000 0.430 59 Q N -1.414 118.148 119.800 -0.398 0.000 2.079 59 Q HA -0.154 4.185 4.340 -0.002 0.000 0.200 59 Q C 1.723 177.295 176.000 -0.714 0.000 0.974 59 Q CA 1.177 56.542 55.803 -0.729 0.000 0.840 59 Q CB -0.277 27.847 28.738 -1.024 0.000 0.898 59 Q HN 0.487 nan 8.270 nan 0.000 0.430 60 W N 0.853 121.869 121.300 -0.474 0.000 2.363 60 W HA -0.097 4.561 4.660 -0.002 0.000 0.296 60 W C 2.433 178.926 176.519 -0.044 0.000 1.212 60 W CA 1.261 58.505 57.345 -0.168 0.000 1.260 60 W CB -1.130 28.294 29.460 -0.061 0.000 1.131 60 W HN 0.151 nan 8.180 nan 0.000 0.530 61 T N -1.064 113.577 114.554 0.145 0.000 2.951 61 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 61 T C 1.737 176.519 174.700 0.138 0.000 1.073 61 T CA 2.104 64.274 62.100 0.117 0.000 1.134 61 T CB -0.110 68.785 68.868 0.045 0.000 0.884 61 T HN -0.053 nan 8.240 nan 0.000 0.479 62 T N 0.582 115.143 114.554 0.011 0.000 2.737 62 T HA -0.057 4.292 4.350 -0.002 0.000 0.265 62 T C 1.423 176.244 174.700 0.203 0.000 1.038 62 T CA 1.071 63.195 62.100 0.040 0.000 1.144 62 T CB -0.305 68.509 68.868 -0.090 0.000 0.866 62 T HN 0.487 nan 8.240 nan 0.000 0.434 63 W N 0.628 122.063 121.300 0.224 0.000 2.425 63 W HA 0.175 4.834 4.660 -0.001 0.000 0.277 63 W C 1.934 178.567 176.519 0.190 0.000 1.231 63 W CA -0.559 56.899 57.345 0.187 0.000 1.248 63 W CB -1.346 28.231 29.460 0.195 0.000 1.117 63 W HN 0.234 nan 8.180 nan 0.000 0.568 64 F N 1.165 121.290 119.950 0.291 0.000 2.259 64 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 64 F C 2.117 178.049 175.800 0.221 0.000 1.088 64 F CA 1.746 59.864 58.000 0.197 0.000 1.358 64 F CB -0.129 38.944 39.000 0.122 0.000 1.040 64 F HN -0.131 nan 8.300 nan 0.000 0.505 65 Q N -0.771 119.244 119.800 0.359 0.000 2.356 65 Q HA -0.027 4.312 4.340 -0.002 0.000 0.205 65 Q C 1.668 177.784 176.000 0.193 0.000 0.901 65 Q CA 0.088 56.046 55.803 0.258 0.000 0.938 65 Q CB 0.144 29.039 28.738 0.262 0.000 1.081 65 Q HN 0.458 nan 8.270 nan 0.000 0.517 66 E N 0.909 121.228 120.200 0.198 0.000 2.147 66 E HA -0.161 4.188 4.350 -0.002 0.000 0.199 66 E C 0.756 177.429 176.600 0.121 0.000 1.005 66 E CA 1.608 58.105 56.400 0.161 0.000 0.810 66 E CB 0.237 30.044 29.700 0.179 0.000 0.736 66 E HN 0.341 nan 8.360 nan 0.000 0.460 67 T N -3.812 110.817 114.554 0.126 0.000 2.787 67 T HA 0.439 4.788 4.350 -0.002 0.000 0.297 67 T C -0.854 173.927 174.700 0.136 0.000 1.221 67 T CA -1.073 61.089 62.100 0.103 0.000 1.006 67 T CB 2.011 70.928 68.868 0.081 0.000 1.328 67 T HN -0.153 nan 8.240 nan 0.000 0.509 68 S N 1.682 117.457 115.700 0.126 0.000 2.474 68 S HA 0.531 5.000 4.470 -0.002 0.000 0.321 68 S C -0.475 174.269 174.600 0.240 0.000 1.080 68 S CA -0.927 57.404 58.200 0.218 0.000 1.106 68 S CB 0.930 64.217 63.200 0.144 0.000 0.984 68 S HN 0.639 nan 8.310 nan 0.000 0.464 69 E N 1.981 122.391 120.200 0.349 0.000 2.318 69 E HA 0.200 4.549 4.350 -0.002 0.000 0.265 69 E C 0.329 176.982 176.600 0.089 0.000 1.069 69 E CA -0.615 55.827 56.400 0.069 0.000 0.893 69 E CB 0.709 30.304 29.700 -0.175 0.000 1.076 69 E HN 0.452 nan 8.360 nan 0.000 0.414 70 D N 0.454 120.876 120.400 0.036 0.000 2.097 70 D HA -0.039 4.600 4.640 -0.002 0.000 0.197 70 D C 0.502 176.824 176.300 0.038 0.000 0.984 70 D CA 1.176 55.204 54.000 0.046 0.000 0.826 70 D CB 0.266 41.075 40.800 0.014 0.000 0.973 70 D HN 0.218 nan 8.370 nan 0.000 0.460 71 L N 1.416 122.627 121.223 -0.021 0.000 2.341 71 L HA 0.351 4.690 4.340 -0.002 0.000 0.278 71 L C 1.728 178.548 176.870 -0.082 0.000 1.005 71 L CA -0.619 54.209 54.840 -0.021 0.000 0.818 71 L CB 2.581 44.620 42.059 -0.033 0.000 1.259 71 L HN -0.112 nan 8.230 nan 0.000 0.418 72 I N -1.317 119.228 120.570 -0.040 0.000 2.361 72 I HA -0.211 3.958 4.170 -0.002 0.000 0.251 72 I C 1.602 177.656 176.117 -0.105 0.000 1.133 72 I CA 1.173 62.404 61.300 -0.115 0.000 1.413 72 I CB -0.162 37.846 38.000 0.013 0.000 1.073 72 I HN 0.683 nan 8.210 nan 0.000 0.424 73 E N 1.605 121.779 120.200 -0.043 0.000 2.108 73 E HA -0.290 4.059 4.350 -0.002 0.000 0.203 73 E C 2.342 178.918 176.600 -0.039 0.000 1.022 73 E CA 2.869 59.257 56.400 -0.021 0.000 0.823 73 E CB -0.620 29.070 29.700 -0.017 0.000 0.744 73 E HN 0.760 nan 8.360 nan 0.000 0.456 74 T N -0.947 113.548 114.554 -0.097 0.000 2.821 74 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 74 T C 1.966 176.600 174.700 -0.109 0.000 1.046 74 T CA 1.394 63.434 62.100 -0.101 0.000 1.139 74 T CB -0.419 68.379 68.868 -0.117 0.000 0.871 74 T HN 0.033 nan 8.240 nan 0.000 0.454 75 V N 2.224 121.984 119.914 -0.257 0.000 2.358 75 V HA 0.004 4.123 4.120 -0.002 0.000 0.246 75 V C 3.322 179.317 176.094 -0.164 0.000 1.047 75 V CA 1.606 63.692 62.300 -0.357 0.000 1.035 75 V CB -1.564 29.752 31.823 -0.844 0.000 0.658 75 V HN 0.692 nan 8.190 nan 0.000 0.452 76 A N -0.880 121.876 122.820 -0.106 0.000 1.908 76 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 76 A C 2.181 179.756 177.584 -0.015 0.000 1.181 76 A CA 2.205 54.211 52.037 -0.053 0.000 0.627 76 A CB -0.822 18.162 19.000 -0.025 0.000 0.818 76 A HN 0.646 nan 8.150 nan 0.000 0.445 77 Y N 0.330 120.579 120.300 -0.085 0.000 2.293 77 Y HA -0.156 4.393 4.550 -0.002 0.000 0.291 77 Y C 2.407 178.275 175.900 -0.053 0.000 1.137 77 Y CA 2.173 60.249 58.100 -0.040 0.000 1.202 77 Y CB -0.052 38.407 38.460 -0.002 0.000 0.990 77 Y HN 0.319 nan 8.280 nan 0.000 0.537 78 K N 0.311 120.771 120.400 0.101 0.000 2.001 78 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 78 K C 1.985 178.521 176.600 -0.106 0.000 1.048 78 K CA 1.604 57.895 56.287 0.008 0.000 0.932 78 K CB -0.437 32.050 32.500 -0.022 0.000 0.715 78 K HN 0.387 nan 8.250 nan 0.000 0.437 79 L N 1.176 122.357 121.223 -0.070 0.000 2.013 79 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 79 L C 2.558 179.314 176.870 -0.191 0.000 1.073 79 L CA 1.365 56.165 54.840 -0.066 0.000 0.753 79 L CB -0.671 41.270 42.059 -0.196 0.000 0.890 79 L HN 0.097 nan 8.230 nan 0.000 0.432 80 V N 0.074 119.804 119.914 -0.306 0.000 2.237 80 V HA -0.326 3.793 4.120 -0.002 0.000 0.245 80 V C 2.492 178.263 176.094 -0.539 0.000 1.046 80 V CA 2.134 64.153 62.300 -0.469 0.000 1.007 80 V CB -0.594 30.934 31.823 -0.493 0.000 0.638 80 V HN 0.521 nan 8.190 nan 0.000 0.445 81 E N 0.067 119.993 120.200 -0.457 0.000 2.169 81 E HA -0.293 4.056 4.350 -0.002 0.000 0.202 81 E C 2.331 178.825 176.600 -0.177 0.000 1.016 81 E CA 1.924 58.168 56.400 -0.259 0.000 0.817 81 E CB -0.091 29.640 29.700 0.053 0.000 0.736 81 E HN 0.510 nan 8.360 nan 0.000 0.462 82 R N -0.887 119.452 120.500 -0.269 0.000 2.173 82 R HA 0.046 4.385 4.340 -0.002 0.000 0.208 82 R C 2.363 178.598 176.300 -0.109 0.000 1.035 82 R CA 1.188 57.074 56.100 -0.358 0.000 1.004 82 R CB 0.017 29.664 30.300 -1.090 0.000 0.917 82 R HN 0.185 nan 8.270 nan 0.000 0.462 83 T N 1.208 115.780 114.554 0.030 0.000 2.720 83 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 83 T C 1.382 176.164 174.700 0.137 0.000 1.037 83 T CA 1.367 63.634 62.100 0.278 0.000 1.144 83 T CB -0.253 68.707 68.868 0.155 0.000 0.864 83 T HN 0.044 nan 8.240 nan 0.000 0.444 84 F N 1.471 121.369 119.950 -0.087 0.000 2.134 84 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 84 F C 2.478 178.301 175.800 0.038 0.000 1.097 84 F CA 0.702 58.627 58.000 -0.126 0.000 1.264 84 F CB -0.663 38.025 39.000 -0.519 0.000 1.001 84 F HN 0.219 nan 8.300 nan 0.000 0.479 85 E N -0.598 119.750 120.200 0.246 0.000 2.085 85 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 85 E C 2.132 178.824 176.600 0.153 0.000 0.994 85 E CA 1.647 58.176 56.400 0.215 0.000 0.801 85 E CB -0.189 29.590 29.700 0.131 0.000 0.743 85 E HN 0.181 nan 8.360 nan 0.000 0.453 86 S N -0.942 114.848 115.700 0.149 0.000 2.558 86 S HA 0.044 4.513 4.470 -0.002 0.000 0.217 86 S C -0.474 173.933 174.600 -0.321 0.000 0.975 86 S CA 0.173 58.343 58.200 -0.050 0.000 0.912 86 S CB 0.273 63.490 63.200 0.028 0.000 0.776 86 S HN 0.207 nan 8.310 nan 0.000 0.526 87 Y N 0.840 121.191 120.300 0.085 0.000 2.544 87 Y HA 0.296 4.845 4.550 -0.002 0.000 0.347 87 Y C -2.167 173.759 175.900 0.043 0.000 1.089 87 Y CA -2.052 56.064 58.100 0.027 0.000 1.230 87 Y CB 1.065 39.522 38.460 -0.005 0.000 1.101 87 Y HN 0.024 nan 8.280 nan 0.000 0.641 88 P HA -0.185 nan 4.420 nan 0.000 0.219 88 P C 1.672 179.024 177.300 0.086 0.000 1.146 88 P CA 1.148 64.326 63.100 0.130 0.000 0.808 88 P CB 0.782 32.541 31.700 0.099 0.000 0.779 89 L N -0.390 120.845 121.223 0.021 0.000 2.051 89 L HA -0.120 4.219 4.340 -0.002 0.000 0.214 89 L C 0.940 177.780 176.870 -0.050 0.000 1.076 89 L CA 1.201 55.987 54.840 -0.090 0.000 0.758 89 L CB -0.704 41.176 42.059 -0.300 0.000 0.890 89 L HN -0.150 nan 8.230 nan 0.000 0.433 90 V N 0.965 120.899 119.914 0.033 0.000 2.540 90 V HA -0.102 4.017 4.120 -0.002 0.000 0.297 90 V C 1.023 177.312 176.094 0.324 0.000 1.024 90 V CA 0.206 62.618 62.300 0.187 0.000 1.105 90 V CB 1.240 33.153 31.823 0.149 0.000 0.938 90 V HN 0.374 nan 8.190 nan 0.000 0.482 91 Q N 2.712 122.708 119.800 0.327 0.000 2.373 91 Q HA 0.224 4.563 4.340 -0.002 0.000 0.210 91 Q C 0.627 176.822 176.000 0.325 0.000 0.913 91 Q CA 0.503 56.467 55.803 0.268 0.000 0.911 91 Q CB 0.788 29.642 28.738 0.192 0.000 1.040 91 Q HN 0.903 nan 8.270 nan 0.000 0.521 92 E N -0.344 120.074 120.200 0.364 0.000 2.354 92 E HA 0.480 4.829 4.350 -0.002 0.000 0.283 92 E C -1.703 175.032 176.600 0.226 0.000 0.938 92 E CA -0.215 56.376 56.400 0.318 0.000 0.777 92 E CB 1.701 31.532 29.700 0.218 0.000 1.222 92 E HN -0.000 nan 8.360 nan 0.000 0.423 93 M N 3.689 123.399 119.600 0.183 0.000 2.501 93 M HA 0.508 4.987 4.480 -0.002 0.000 0.293 93 M C -2.062 174.293 176.300 0.092 0.000 1.192 93 M CA -0.580 54.710 55.300 -0.017 0.000 0.886 93 M CB 1.990 34.342 32.600 -0.415 0.000 1.710 93 M HN 0.412 nan 8.290 nan 0.000 0.457 94 K N 4.219 124.639 120.400 0.034 0.000 2.637 94 K HA 0.459 4.778 4.320 -0.002 0.000 0.248 94 K C -2.329 174.236 176.600 -0.059 0.000 0.971 94 K CA -0.692 55.620 56.287 0.041 0.000 0.858 94 K CB 1.546 34.037 32.500 -0.016 0.000 1.170 94 K HN 0.650 nan 8.250 nan 0.000 0.443 95 L N 3.920 125.088 121.223 -0.091 0.000 2.376 95 L HA 0.516 4.855 4.340 -0.002 0.000 0.275 95 L C -1.233 175.569 176.870 -0.113 0.000 0.987 95 L CA -0.188 54.551 54.840 -0.168 0.000 0.828 95 L CB 1.650 43.550 42.059 -0.265 0.000 1.249 95 L HN 0.861 nan 8.230 nan 0.000 0.409 96 E N 5.217 125.352 120.200 -0.107 0.000 2.158 96 E HA 0.398 4.747 4.350 -0.002 0.000 0.271 96 E C -1.688 174.875 176.600 -0.061 0.000 0.911 96 E CA -0.597 55.765 56.400 -0.063 0.000 0.767 96 E CB 1.953 31.622 29.700 -0.051 0.000 1.120 96 E HN 0.709 nan 8.360 nan 0.000 0.405 97 L N 5.134 126.347 121.223 -0.018 0.000 2.319 97 L HA 0.476 4.815 4.340 -0.002 0.000 0.281 97 L C -1.015 175.899 176.870 0.074 0.000 1.005 97 L CA -0.604 54.252 54.840 0.025 0.000 0.828 97 L CB 0.755 42.846 42.059 0.052 0.000 1.227 97 L HN 0.478 nan 8.230 nan 0.000 0.415 98 K N 4.596 125.037 120.400 0.067 0.000 2.159 98 K HA 0.317 4.636 4.320 -0.002 0.000 0.266 98 K C -0.687 175.966 176.600 0.088 0.000 0.975 98 K CA -0.659 55.658 56.287 0.050 0.000 0.865 98 K CB 2.032 34.523 32.500 -0.014 0.000 1.087 98 K HN 0.360 nan 8.250 nan 0.000 0.446 99 K N 4.340 124.772 120.400 0.053 0.000 2.762 99 K HA 0.189 4.508 4.320 -0.002 0.000 0.180 99 K C -2.005 174.538 176.600 -0.095 0.000 1.067 99 K CA -1.597 54.676 56.287 -0.023 0.000 0.973 99 K CB 0.743 33.324 32.500 0.135 0.000 1.290 99 K HN 0.250 nan 8.250 nan 0.000 0.604 100 P HA -0.037 nan 4.420 nan 0.000 0.241 100 P C -0.215 177.220 177.300 0.224 0.000 1.191 100 P CA 0.256 63.359 63.100 0.005 0.000 0.771 100 P CB 0.133 31.835 31.700 0.004 0.000 0.929 101 W N 0.621 121.806 121.300 -0.192 0.000 3.223 101 W HA 0.513 5.172 4.660 -0.001 0.000 0.389 101 W C 0.535 176.977 176.519 -0.130 0.000 1.118 101 W CA -1.778 55.469 57.345 -0.163 0.000 1.902 101 W CB -1.275 28.075 29.460 -0.183 0.000 1.094 101 W HN -0.095 nan 8.180 nan 0.000 0.666 102 A N 3.444 126.329 122.820 0.107 0.000 2.587 102 A HA 0.089 4.408 4.320 -0.002 0.000 0.235 102 A C -1.149 176.476 177.584 0.069 0.000 1.044 102 A CA -0.312 51.778 52.037 0.089 0.000 0.754 102 A CB -0.153 18.904 19.000 0.096 0.000 0.968 102 A HN 0.035 nan 8.150 nan 0.000 0.509 103 P HA 0.166 nan 4.420 nan 0.000 0.228 103 P C -0.415 176.965 177.300 0.133 0.000 1.748 103 P CA -0.011 63.110 63.100 0.035 0.000 0.909 103 P CB -0.495 31.136 31.700 -0.114 0.000 1.882 104 V N 1.077 121.061 119.914 0.116 0.000 3.003 104 V HA 0.066 4.185 4.120 -0.002 0.000 0.305 104 V C 0.941 177.143 176.094 0.179 0.000 1.078 104 V CA 0.010 62.398 62.300 0.146 0.000 1.083 104 V CB 0.120 31.996 31.823 0.088 0.000 1.039 104 V HN 0.266 nan 8.190 nan 0.000 0.481 105 H N 2.752 121.821 119.070 -0.003 0.000 2.507 105 H HA 0.625 5.180 4.556 -0.002 0.000 0.271 105 H C -0.505 174.816 175.328 -0.012 0.000 1.224 105 H CA 0.029 56.067 56.048 -0.017 0.000 1.000 105 H CB -0.091 29.656 29.762 -0.024 0.000 1.663 105 H HN 0.393 nan 8.280 nan 0.000 0.548 106 L N -0.623 120.626 121.223 0.042 0.000 2.376 106 L HA 0.422 4.761 4.340 -0.002 0.000 0.258 106 L C 0.047 176.914 176.870 -0.005 0.000 1.013 106 L CA -1.070 53.785 54.840 0.025 0.000 0.822 106 L CB 2.232 44.314 42.059 0.038 0.000 1.388 106 L HN -0.022 nan 8.230 nan 0.000 0.413 107 S N 2.966 118.662 115.700 -0.007 0.000 2.465 107 S HA 0.532 5.001 4.470 -0.002 0.000 0.280 107 S C -0.248 174.352 174.600 -0.001 0.000 1.232 107 S CA -0.319 57.873 58.200 -0.012 0.000 1.066 107 S CB -0.225 62.968 63.200 -0.012 0.000 0.929 107 S HN 0.431 nan 8.310 nan 0.000 0.494 108 L N 1.169 122.393 121.223 0.001 0.000 2.485 108 L HA 0.718 5.057 4.340 -0.002 0.000 0.245 108 L C 0.369 177.247 176.870 0.013 0.000 1.137 108 L CA -0.909 53.937 54.840 0.010 0.000 0.954 108 L CB 0.742 42.812 42.059 0.018 0.000 1.560 108 L HN 0.372 nan 8.230 nan 0.000 0.403 109 D N -0.669 119.740 120.400 0.016 0.000 2.527 109 D HA 0.213 4.852 4.640 -0.002 0.000 0.249 109 D C 0.373 176.688 176.300 0.026 0.000 1.029 109 D CA 1.473 55.483 54.000 0.018 0.000 0.951 109 D CB 0.957 41.763 40.800 0.011 0.000 1.093 109 D HN 0.786 nan 8.370 nan 0.000 0.464 110 T N -2.037 112.531 114.554 0.023 0.000 2.733 110 T HA 0.481 4.830 4.350 -0.002 0.000 0.312 110 T C -1.959 172.758 174.700 0.028 0.000 1.590 110 T CA -0.687 61.428 62.100 0.026 0.000 1.005 110 T CB 0.522 69.397 68.868 0.012 0.000 1.528 110 T HN 0.151 nan 8.240 nan 0.000 0.496 111 C N 3.298 122.619 119.300 0.036 0.000 2.442 111 C HA 0.863 5.322 4.460 -0.002 0.000 0.335 111 C C 0.159 175.181 174.990 0.054 0.000 1.134 111 C CA -0.854 58.191 59.018 0.045 0.000 1.344 111 C CB -0.327 27.446 27.740 0.056 0.000 1.956 111 C HN 0.943 nan 8.230 nan 0.000 0.438 112 S N 1.765 117.492 115.700 0.045 0.000 2.671 112 S HA 0.906 5.375 4.470 -0.002 0.000 0.299 112 S C -1.278 173.349 174.600 0.044 0.000 1.116 112 S CA -0.655 57.572 58.200 0.046 0.000 0.912 112 S CB 1.771 64.986 63.200 0.024 0.000 1.130 112 S HN 0.633 nan 8.310 nan 0.000 0.501 113 V N 1.352 121.291 119.914 0.042 0.000 2.638 113 V HA 0.770 4.889 4.120 -0.002 0.000 0.306 113 V C -0.613 175.496 176.094 0.025 0.000 1.052 113 V CA -0.022 62.301 62.300 0.038 0.000 0.885 113 V CB 2.072 33.922 31.823 0.043 0.000 0.999 113 V HN 1.209 nan 8.190 nan 0.000 0.424 114 T N 5.627 120.197 114.554 0.027 0.000 2.840 114 T HA 0.659 5.008 4.350 -0.002 0.000 0.287 114 T C -0.835 173.894 174.700 0.048 0.000 0.991 114 T CA -0.508 61.603 62.100 0.017 0.000 0.964 114 T CB 0.922 69.788 68.868 -0.003 0.000 0.954 114 T HN 0.791 nan 8.240 nan 0.000 0.438 115 I N 2.977 123.575 120.570 0.047 0.000 2.359 115 I HA 0.797 4.966 4.170 -0.002 0.000 0.294 115 I C -0.885 175.304 176.117 0.121 0.000 0.987 115 I CA -0.486 60.870 61.300 0.093 0.000 1.225 115 I CB 1.344 39.413 38.000 0.115 0.000 1.366 115 I HN 0.823 nan 8.210 nan 0.000 0.466 116 H N 5.911 125.001 119.070 0.033 0.000 2.823 116 H HA 0.670 5.226 4.556 -0.002 0.000 0.332 116 H C -1.436 173.941 175.328 0.081 0.000 0.980 116 H CA -0.732 55.334 56.048 0.032 0.000 1.286 116 H CB 0.974 30.759 29.762 0.037 0.000 1.541 116 H HN 0.619 nan 8.280 nan 0.000 0.521 117 R N 3.918 124.386 120.500 -0.054 0.000 2.750 117 R HA 0.485 4.824 4.340 -0.002 0.000 0.281 117 R C -0.789 175.544 176.300 0.053 0.000 0.972 117 R CA -0.898 55.202 56.100 0.001 0.000 0.912 117 R CB 2.300 32.688 30.300 0.146 0.000 1.187 117 R HN 0.778 nan 8.270 nan 0.000 0.464 118 R N 1.514 122.025 120.500 0.018 0.000 2.575 118 R HA 0.317 4.656 4.340 -0.002 0.000 0.293 118 R C -0.679 175.623 176.300 0.002 0.000 0.983 118 R CA -0.685 55.441 56.100 0.044 0.000 0.887 118 R CB 1.617 31.915 30.300 -0.003 0.000 1.184 118 R HN 0.457 nan 8.270 nan 0.000 0.445 119 K N 2.883 123.239 120.400 -0.073 0.000 2.527 119 K HA -0.059 4.260 4.320 -0.002 0.000 0.278 119 K C -0.485 176.084 176.600 -0.051 0.000 0.981 119 K CA 0.816 57.039 56.287 -0.108 0.000 1.009 119 K CB 0.570 32.988 32.500 -0.137 0.000 0.895 119 K HN 0.520 nan 8.250 nan 0.000 0.493 120 Q N 0.962 120.720 119.800 -0.070 0.000 2.418 120 Q HA 0.306 4.645 4.340 -0.002 0.000 0.282 120 Q C -1.196 174.748 176.000 -0.094 0.000 1.044 120 Q CA -0.976 54.796 55.803 -0.052 0.000 0.813 120 Q CB 2.598 31.314 28.738 -0.036 0.000 1.428 120 Q HN 0.425 nan 8.270 nan 0.000 0.402 121 R N 0.779 121.222 120.500 -0.094 0.000 2.349 121 R HA 0.818 5.157 4.340 -0.002 0.000 0.299 121 R C -1.380 174.767 176.300 -0.254 0.000 1.027 121 R CA -0.028 55.954 56.100 -0.196 0.000 0.958 121 R CB 0.796 30.994 30.300 -0.171 0.000 1.047 121 R HN 0.689 nan 8.270 nan 0.000 0.468 122 A N 3.773 126.360 122.820 -0.387 0.000 2.515 122 A HA 0.700 5.019 4.320 -0.002 0.000 0.296 122 A C -1.723 175.524 177.584 -0.562 0.000 1.094 122 A CA -0.691 51.160 52.037 -0.310 0.000 0.718 122 A CB 1.212 20.126 19.000 -0.143 0.000 1.307 122 A HN 0.603 nan 8.150 nan 0.000 0.408 123 F N 0.542 120.463 119.950 -0.050 0.000 2.493 123 F HA 0.645 5.171 4.527 -0.002 0.000 0.329 123 F C -0.055 175.700 175.800 -0.075 0.000 1.126 123 F CA -0.389 57.569 58.000 -0.070 0.000 0.937 123 F CB 1.911 40.878 39.000 -0.054 0.000 1.146 123 F HN 0.327 nan 8.300 nan 0.000 0.442 124 I N 2.853 123.476 120.570 0.089 0.000 2.465 124 I HA 0.643 4.812 4.170 -0.002 0.000 0.291 124 I C -0.494 175.633 176.117 0.016 0.000 1.014 124 I CA -1.026 60.288 61.300 0.022 0.000 1.093 124 I CB 1.942 39.941 38.000 -0.002 0.000 1.267 124 I HN 0.652 nan 8.210 nan 0.000 0.431 125 A N 7.001 129.810 122.820 -0.018 0.000 2.305 125 A HA 0.815 5.134 4.320 -0.002 0.000 0.322 125 A C -0.916 176.678 177.584 0.017 0.000 1.187 125 A CA -0.383 51.643 52.037 -0.018 0.000 0.825 125 A CB 0.715 19.666 19.000 -0.081 0.000 1.164 125 A HN 0.552 nan 8.150 nan 0.000 0.498 126 L N 1.767 123.018 121.223 0.047 0.000 2.317 126 L HA 0.763 5.102 4.340 -0.002 0.000 0.281 126 L C 0.653 177.594 176.870 0.119 0.000 1.024 126 L CA 0.197 55.079 54.840 0.069 0.000 0.810 126 L CB 2.021 44.114 42.059 0.056 0.000 1.240 126 L HN 0.833 nan 8.230 nan 0.000 0.427 127 G N 0.172 109.064 108.800 0.153 0.000 2.682 127 G HA2 0.615 4.574 3.960 -0.002 0.000 0.300 127 G HA3 0.615 4.574 3.960 -0.002 0.000 0.300 127 G C -1.708 173.382 174.900 0.317 0.000 1.391 127 G CA -0.444 44.825 45.100 0.282 0.000 0.990 127 G HN 0.478 nan 8.290 nan 0.000 0.501 128 S N 0.179 116.051 115.700 0.286 0.000 2.546 128 S HA 0.537 5.006 4.470 -0.002 0.000 0.272 128 S C -0.453 173.888 174.600 -0.433 0.000 1.140 128 S CA -0.722 57.466 58.200 -0.019 0.000 0.920 128 S CB 1.246 64.430 63.200 -0.027 0.000 1.083 128 S HN 0.972 nan 8.310 nan 0.000 0.476 129 N N 3.740 122.046 118.700 -0.656 0.000 2.387 129 N HA 0.249 4.988 4.740 -0.002 0.000 0.259 129 N C -0.442 174.826 175.510 -0.404 0.000 1.369 129 N CA -0.327 52.253 53.050 -0.784 0.000 0.867 129 N CB 0.043 37.624 38.487 -1.510 0.000 1.341 129 N HN 0.764 nan 8.380 nan 0.000 0.495 130 M N -2.335 117.116 119.600 -0.248 0.000 2.421 130 M HA 0.696 5.175 4.480 -0.002 0.000 0.287 130 M C -0.005 176.232 176.300 -0.106 0.000 1.183 130 M CA 0.036 55.243 55.300 -0.155 0.000 0.916 130 M CB 2.272 34.799 32.600 -0.122 0.000 1.701 130 M HN 0.062 nan 8.290 nan 0.000 0.470 131 G N 1.906 110.656 108.800 -0.083 0.000 2.542 131 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.235 131 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.235 131 G C -0.991 173.873 174.900 -0.059 0.000 1.286 131 G CA 0.217 45.281 45.100 -0.061 0.000 0.904 131 G HN 1.069 nan 8.290 nan 0.000 0.577 132 D N 1.228 121.601 120.400 -0.045 0.000 2.508 132 D HA 0.268 4.907 4.640 -0.002 0.000 0.224 132 D C 1.831 178.107 176.300 -0.041 0.000 1.171 132 D CA 0.102 54.078 54.000 -0.039 0.000 1.006 132 D CB -0.045 40.738 40.800 -0.029 0.000 1.073 132 D HN 0.514 nan 8.370 nan 0.000 0.513 133 K N 1.350 121.718 120.400 -0.055 0.000 2.052 133 K HA -0.286 4.033 4.320 -0.002 0.000 0.215 133 K C 1.759 178.343 176.600 -0.027 0.000 1.053 133 K CA 1.481 57.733 56.287 -0.057 0.000 0.934 133 K CB 0.024 32.480 32.500 -0.075 0.000 0.717 133 K HN 0.413 nan 8.250 nan 0.000 0.450 134 Q N -0.067 119.720 119.800 -0.021 0.000 2.167 134 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 134 Q C 1.980 177.976 176.000 -0.007 0.000 0.970 134 Q CA 1.212 57.010 55.803 -0.008 0.000 0.855 134 Q CB -0.007 28.726 28.738 -0.008 0.000 0.911 134 Q HN 0.401 nan 8.270 nan 0.000 0.438 135 A N 0.459 123.272 122.820 -0.012 0.000 2.014 135 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 135 A C 1.480 179.058 177.584 -0.010 0.000 1.163 135 A CA 1.390 53.420 52.037 -0.012 0.000 0.652 135 A CB -0.492 18.499 19.000 -0.015 0.000 0.808 135 A HN 0.525 nan 8.150 nan 0.000 0.449 136 N N -0.435 118.258 118.700 -0.012 0.000 2.188 136 N HA -0.075 4.663 4.740 -0.002 0.000 0.184 136 N C 1.353 176.864 175.510 0.001 0.000 1.018 136 N CA 0.962 54.007 53.050 -0.008 0.000 0.858 136 N CB -0.157 38.323 38.487 -0.011 0.000 0.989 136 N HN 0.266 nan 8.380 nan 0.000 0.426 137 L N 1.740 122.967 121.223 0.007 0.000 2.027 137 L HA -0.098 4.241 4.340 -0.002 0.000 0.206 137 L C 1.989 178.862 176.870 0.005 0.000 1.074 137 L CA 1.631 56.479 54.840 0.015 0.000 0.745 137 L CB -0.550 41.522 42.059 0.022 0.000 0.898 137 L HN 0.068 nan 8.230 nan 0.000 0.433 138 K N -0.727 119.673 120.400 0.000 0.000 2.063 138 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 138 K C 2.008 178.603 176.600 -0.008 0.000 1.048 138 K CA 1.599 57.883 56.287 -0.004 0.000 0.928 138 K CB -0.254 32.242 32.500 -0.007 0.000 0.713 138 K HN 0.492 nan 8.250 nan 0.000 0.442 139 Q N 0.107 119.902 119.800 -0.008 0.000 2.172 139 Q HA -0.045 4.294 4.340 -0.002 0.000 0.200 139 Q C 2.198 178.191 176.000 -0.011 0.000 0.964 139 Q CA 0.984 56.781 55.803 -0.011 0.000 0.855 139 Q CB -0.100 28.631 28.738 -0.011 0.000 0.918 139 Q HN 0.329 nan 8.270 nan 0.000 0.444 140 A N 2.122 124.938 122.820 -0.007 0.000 1.858 140 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 140 A C 2.145 179.721 177.584 -0.013 0.000 1.190 140 A CA 1.468 53.500 52.037 -0.007 0.000 0.617 140 A CB -0.959 18.041 19.000 0.002 0.000 0.827 140 A HN 0.564 nan 8.150 nan 0.000 0.443 141 I N -2.031 118.533 120.570 -0.011 0.000 2.530 141 I HA -0.229 3.940 4.170 -0.002 0.000 0.257 141 I C 1.092 177.194 176.117 -0.025 0.000 1.179 141 I CA 2.318 63.608 61.300 -0.017 0.000 1.440 141 I CB -0.474 37.518 38.000 -0.013 0.000 1.087 141 I HN 0.150 nan 8.210 nan 0.000 0.440 142 D N 1.567 121.954 120.400 -0.023 0.000 2.137 142 D HA -0.112 4.527 4.640 -0.002 0.000 0.202 142 D C 2.070 178.352 176.300 -0.030 0.000 0.970 142 D CA 1.072 55.056 54.000 -0.027 0.000 0.837 142 D CB -0.053 40.733 40.800 -0.023 0.000 0.981 142 D HN 0.315 nan 8.370 nan 0.000 0.475 143 K N 0.409 120.793 120.400 -0.026 0.000 2.044 143 K HA -0.137 4.182 4.320 -0.002 0.000 0.210 143 K C 1.982 178.559 176.600 -0.037 0.000 1.049 143 K CA 0.501 56.771 56.287 -0.028 0.000 0.927 143 K CB -0.415 32.071 32.500 -0.024 0.000 0.713 143 K HN -0.055 nan 8.250 nan 0.000 0.443 144 L N 1.108 122.307 121.223 -0.040 0.000 1.978 144 L HA -0.254 4.085 4.340 -0.002 0.000 0.218 144 L C 2.309 179.146 176.870 -0.055 0.000 1.075 144 L CA 1.851 56.660 54.840 -0.051 0.000 0.767 144 L CB -0.654 41.378 42.059 -0.046 0.000 0.890 144 L HN 0.190 nan 8.230 nan 0.000 0.434 145 R N -1.346 119.123 120.500 -0.052 0.000 2.083 145 R HA -0.196 4.143 4.340 -0.002 0.000 0.237 145 R C 2.127 178.395 176.300 -0.054 0.000 1.137 145 R CA 1.524 57.586 56.100 -0.063 0.000 0.951 145 R CB -0.359 29.900 30.300 -0.069 0.000 0.851 145 R HN 0.459 nan 8.270 nan 0.000 0.434 146 A N 0.796 123.590 122.820 -0.043 0.000 1.972 146 A HA -0.107 4.212 4.320 -0.002 0.000 0.219 146 A C 1.593 179.160 177.584 -0.029 0.000 1.169 146 A CA 1.053 53.072 52.037 -0.031 0.000 0.635 146 A CB -0.205 18.780 19.000 -0.026 0.000 0.810 146 A HN 0.174 nan 8.150 nan 0.000 0.446 147 R N -0.651 119.822 120.500 -0.044 0.000 2.346 147 R HA 0.125 4.464 4.340 -0.002 0.000 0.225 147 R C 1.347 177.600 176.300 -0.079 0.000 0.987 147 R CA 0.586 56.651 56.100 -0.058 0.000 1.106 147 R CB -1.226 29.021 30.300 -0.087 0.000 1.090 147 R HN 0.800 nan 8.270 nan 0.000 0.502 148 G N 1.687 110.467 108.800 -0.034 0.000 2.189 148 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.267 148 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.267 148 G C 0.345 175.253 174.900 0.014 0.000 0.975 148 G CA 0.550 45.661 45.100 0.020 0.000 0.644 148 G HN 0.479 nan 8.290 nan 0.000 0.537 149 I N 0.583 121.103 120.570 -0.083 0.000 2.556 149 I HA 0.627 4.796 4.170 -0.002 0.000 0.284 149 I C 0.098 176.283 176.117 0.113 0.000 1.114 149 I CA -1.635 59.624 61.300 -0.069 0.000 1.418 149 I CB 0.355 38.257 38.000 -0.164 0.000 1.394 149 I HN 0.142 nan 8.210 nan 0.000 0.552 150 H N 6.713 125.721 119.070 -0.104 0.000 2.580 150 H HA 0.486 5.041 4.556 -0.002 0.000 0.322 150 H C -0.559 174.723 175.328 -0.077 0.000 1.082 150 H CA -0.723 55.284 56.048 -0.068 0.000 1.383 150 H CB 0.847 30.581 29.762 -0.047 0.000 1.450 150 H HN 0.579 nan 8.280 nan 0.000 0.505 151 I N 4.244 124.826 120.570 0.019 0.000 2.308 151 I HA -0.033 4.136 4.170 -0.002 0.000 0.293 151 I C 1.134 177.251 176.117 0.000 0.000 1.078 151 I CA 0.422 61.715 61.300 -0.011 0.000 1.292 151 I CB 0.408 38.391 38.000 -0.028 0.000 1.423 151 I HN 0.572 nan 8.210 nan 0.000 0.493 152 L N 4.452 125.667 121.223 -0.013 0.000 2.162 152 L HA 0.119 4.458 4.340 -0.002 0.000 0.205 152 L C 0.589 177.457 176.870 -0.003 0.000 1.086 152 L CA 0.775 55.610 54.840 -0.008 0.000 0.778 152 L CB -0.056 41.974 42.059 -0.048 0.000 0.928 152 L HN 0.487 nan 8.230 nan 0.000 0.446 153 K N 0.302 120.700 120.400 -0.004 0.000 2.583 153 K HA 0.205 4.524 4.320 -0.002 0.000 0.260 153 K C -1.603 175.010 176.600 0.023 0.000 0.931 153 K CA -0.397 55.900 56.287 0.017 0.000 0.849 153 K CB 1.406 33.928 32.500 0.037 0.000 1.347 153 K HN 0.129 nan 8.250 nan 0.000 0.425 154 E N 1.750 121.963 120.200 0.022 0.000 2.275 154 E HA 0.556 4.905 4.350 -0.002 0.000 0.270 154 E C -0.767 175.846 176.600 0.021 0.000 0.882 154 E CA -0.896 55.518 56.400 0.024 0.000 0.758 154 E CB 1.524 31.231 29.700 0.013 0.000 1.195 154 E HN 0.523 nan 8.360 nan 0.000 0.419 155 S N 2.480 118.194 115.700 0.023 0.000 2.626 155 S HA 0.354 4.823 4.470 -0.002 0.000 0.257 155 S C 0.486 175.093 174.600 0.012 0.000 1.288 155 S CA -0.461 57.745 58.200 0.010 0.000 0.980 155 S CB 0.659 63.859 63.200 0.001 0.000 0.975 155 S HN 0.696 nan 8.310 nan 0.000 0.577 156 S N -0.465 115.239 115.700 0.008 0.000 2.646 156 S HA 0.551 5.020 4.470 -0.002 0.000 0.276 156 S C -0.155 174.460 174.600 0.024 0.000 1.222 156 S CA -0.673 57.535 58.200 0.013 0.000 1.014 156 S CB 1.082 64.287 63.200 0.010 0.000 0.991 156 S HN 1.420 nan 8.310 nan 0.000 0.533 157 V N 2.211 122.140 119.914 0.026 0.000 2.370 157 V HA 0.631 4.750 4.120 -0.002 0.000 0.279 157 V C -1.184 174.933 176.094 0.038 0.000 1.029 157 V CA -0.695 61.627 62.300 0.037 0.000 0.870 157 V CB 0.517 32.360 31.823 0.034 0.000 0.984 157 V HN 0.751 nan 8.190 nan 0.000 0.451 158 L N 6.287 127.542 121.223 0.053 0.000 2.325 158 L HA 0.801 5.140 4.340 -0.002 0.000 0.278 158 L C 0.640 177.541 176.870 0.052 0.000 1.023 158 L CA -0.157 54.714 54.840 0.052 0.000 0.811 158 L CB 1.529 43.629 42.059 0.068 0.000 1.249 158 L HN 0.898 nan 8.230 nan 0.000 0.431 159 A N 2.401 125.243 122.820 0.036 0.000 2.354 159 A HA 0.639 4.958 4.320 -0.002 0.000 0.281 159 A C 0.123 177.723 177.584 0.027 0.000 1.174 159 A CA -0.073 51.981 52.037 0.028 0.000 0.828 159 A CB -0.222 18.786 19.000 0.012 0.000 1.099 159 A HN 0.750 nan 8.150 nan 0.000 0.516 170 S N 0.009 115.667 115.700 -0.071 0.000 2.546 170 S HA -0.054 4.415 4.470 -0.002 0.000 0.298 170 S C 0.216 174.744 174.600 -0.120 0.000 1.277 170 S CA 0.218 58.389 58.200 -0.048 0.000 1.033 170 S CB 0.277 63.455 63.200 -0.037 0.000 0.760 170 S HN 0.230 nan 8.310 nan 0.000 0.488 171 F N 0.992 120.870 119.950 -0.119 0.000 2.443 171 F HA 0.609 5.135 4.527 -0.002 0.000 0.335 171 F C 0.756 176.505 175.800 -0.086 0.000 1.104 171 F CA -0.223 57.706 58.000 -0.119 0.000 1.013 171 F CB 1.610 40.492 39.000 -0.196 0.000 1.136 171 F HN 0.935 nan 8.300 nan 0.000 0.470 172 A N 4.251 127.116 122.820 0.076 0.000 2.362 172 A HA 0.491 4.810 4.320 -0.002 0.000 0.276 172 A C -0.418 177.264 177.584 0.162 0.000 1.153 172 A CA -0.415 51.675 52.037 0.088 0.000 0.813 172 A CB -0.043 18.976 19.000 0.031 0.000 1.081 172 A HN 0.725 nan 8.150 nan 0.000 0.507 173 N N 1.135 119.919 118.700 0.140 0.000 2.240 173 N HA 0.587 5.326 4.740 -0.002 0.000 0.302 173 N C -0.962 174.626 175.510 0.129 0.000 1.106 173 N CA -0.301 52.853 53.050 0.174 0.000 0.778 173 N CB 2.102 40.724 38.487 0.225 0.000 1.431 173 N HN 0.838 nan 8.380 nan 0.000 0.479 174 Q N 0.391 120.260 119.800 0.115 0.000 2.647 174 Q HA 0.524 4.863 4.340 -0.002 0.000 0.283 174 Q C -2.129 173.902 176.000 0.052 0.000 0.943 174 Q CA -0.696 55.150 55.803 0.071 0.000 0.813 174 Q CB 2.346 31.117 28.738 0.055 0.000 1.477 174 Q HN 0.373 nan 8.270 nan 0.000 0.393 175 V N 1.309 121.243 119.914 0.034 0.000 2.925 175 V HA 0.848 4.967 4.120 -0.002 0.000 0.311 175 V C -1.837 174.294 176.094 0.063 0.000 1.104 175 V CA -0.324 61.998 62.300 0.036 0.000 0.954 175 V CB 2.254 34.079 31.823 0.004 0.000 1.022 175 V HN 0.597 nan 8.190 nan 0.000 0.427 176 V N 4.662 124.624 119.914 0.080 0.000 2.680 176 V HA 0.585 4.704 4.120 -0.002 0.000 0.309 176 V C -0.390 175.745 176.094 0.070 0.000 1.052 176 V CA -0.523 61.812 62.300 0.060 0.000 0.908 176 V CB 1.866 33.698 31.823 0.016 0.000 1.001 176 V HN 1.031 nan 8.190 nan 0.000 0.431 177 E N 3.106 123.312 120.200 0.010 0.000 2.171 177 E HA 0.724 5.073 4.350 -0.002 0.000 0.271 177 E C -1.283 175.193 176.600 -0.208 0.000 0.916 177 E CA -0.485 55.791 56.400 -0.207 0.000 0.774 177 E CB 2.089 31.694 29.700 -0.158 0.000 1.128 177 E HN 0.637 nan 8.360 nan 0.000 0.403 178 V N 0.629 120.368 119.914 -0.292 0.000 3.159 178 V HA 0.614 4.733 4.120 -0.002 0.000 0.308 178 V C -1.092 174.890 176.094 -0.187 0.000 1.190 178 V CA -0.924 61.274 62.300 -0.170 0.000 1.037 178 V CB 1.880 33.628 31.823 -0.126 0.000 1.060 178 V HN 0.825 nan 8.190 nan 0.000 0.437 179 E N 0.909 121.038 120.200 -0.118 0.000 2.165 179 E HA 0.674 5.023 4.350 -0.002 0.000 0.266 179 E C -1.133 175.359 176.600 -0.181 0.000 0.889 179 E CA -0.310 56.000 56.400 -0.151 0.000 0.756 179 E CB 1.887 31.496 29.700 -0.152 0.000 1.131 179 E HN 1.071 nan 8.360 nan 0.000 0.411 180 T N 2.803 117.240 114.554 -0.195 0.000 2.894 180 T HA 0.311 4.660 4.350 -0.002 0.000 0.309 180 T C -0.848 173.727 174.700 -0.210 0.000 1.208 180 T CA -0.646 61.294 62.100 -0.266 0.000 1.016 180 T CB 0.492 69.179 68.868 -0.301 0.000 1.192 180 T HN 0.657 nan 8.240 nan 0.000 0.491 181 W N 4.749 125.864 121.300 -0.308 0.000 3.278 181 W HA 0.507 5.166 4.660 -0.001 0.000 0.308 181 W C -0.509 175.915 176.519 -0.160 0.000 1.253 181 W CA -0.551 56.601 57.345 -0.322 0.000 1.759 181 W CB -0.517 28.579 29.460 -0.607 0.000 1.093 181 W HN 0.376 nan 8.180 nan 0.000 0.648 182 L N 3.993 124.954 121.223 -0.435 0.000 2.455 182 L HA 0.207 4.546 4.340 -0.002 0.000 0.272 182 L C -1.529 175.303 176.870 -0.063 0.000 1.174 182 L CA -1.823 52.870 54.840 -0.245 0.000 0.869 182 L CB 0.050 41.917 42.059 -0.320 0.000 1.130 182 L HN -0.295 nan 8.230 nan 0.000 0.474 183 P HA 0.005 nan 4.420 nan 0.000 0.270 183 P C 0.297 177.593 177.300 -0.008 0.000 1.223 183 P CA -0.176 62.934 63.100 0.016 0.000 0.785 183 P CB 0.707 32.433 31.700 0.044 0.000 0.923 184 A N 1.824 124.644 122.820 -0.001 0.000 1.915 184 A HA -0.315 4.004 4.320 -0.002 0.000 0.220 184 A C 2.200 179.777 177.584 -0.011 0.000 1.198 184 A CA 2.616 54.651 52.037 -0.004 0.000 0.647 184 A CB -1.571 17.436 19.000 0.011 0.000 0.825 184 A HN 0.607 nan 8.150 nan 0.000 0.456 185 Q N -0.322 119.475 119.800 -0.005 0.000 2.172 185 Q HA -0.126 4.213 4.340 -0.002 0.000 0.200 185 Q C 1.275 177.265 176.000 -0.017 0.000 0.964 185 Q CA 1.951 57.747 55.803 -0.011 0.000 0.855 185 Q CB -0.251 28.484 28.738 -0.005 0.000 0.918 185 Q HN 0.659 nan 8.270 nan 0.000 0.444 186 D N -0.257 120.135 120.400 -0.014 0.000 2.149 186 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 186 D C 1.717 177.987 176.300 -0.050 0.000 0.972 186 D CA 0.593 54.579 54.000 -0.022 0.000 0.835 186 D CB -0.032 40.769 40.800 0.002 0.000 0.966 186 D HN 0.260 nan 8.370 nan 0.000 0.476 187 L N 1.206 122.392 121.223 -0.062 0.000 2.012 187 L HA -0.137 4.201 4.340 -0.002 0.000 0.210 187 L C 2.173 179.009 176.870 -0.056 0.000 1.073 187 L CA 1.309 56.101 54.840 -0.081 0.000 0.748 187 L CB -0.923 41.091 42.059 -0.075 0.000 0.891 187 L HN 0.002 nan 8.230 nan 0.000 0.431 188 L N -0.234 120.966 121.223 -0.038 0.000 1.994 188 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 188 L C 2.382 179.235 176.870 -0.028 0.000 1.071 188 L CA 1.885 56.708 54.840 -0.028 0.000 0.745 188 L CB -0.912 41.133 42.059 -0.024 0.000 0.892 188 L HN 0.409 nan 8.230 nan 0.000 0.431 189 E N -0.934 119.248 120.200 -0.031 0.000 2.097 189 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 189 E C 2.063 178.643 176.600 -0.034 0.000 1.000 189 E CA 1.979 58.361 56.400 -0.030 0.000 0.804 189 E CB -0.336 29.346 29.700 -0.030 0.000 0.740 189 E HN 0.761 nan 8.360 nan 0.000 0.454 190 T N -0.244 114.283 114.554 -0.045 0.000 2.904 190 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 190 T C 1.887 176.562 174.700 -0.041 0.000 1.059 190 T CA 0.478 62.549 62.100 -0.049 0.000 1.137 190 T CB -0.113 68.712 68.868 -0.071 0.000 0.879 190 T HN -0.051 nan 8.240 nan 0.000 0.467 191 L N 0.998 122.198 121.223 -0.038 0.000 2.013 191 L HA 0.085 4.424 4.340 -0.002 0.000 0.212 191 L C 2.603 179.464 176.870 -0.015 0.000 1.073 191 L CA 1.603 56.428 54.840 -0.025 0.000 0.753 191 L CB -0.858 41.190 42.059 -0.018 0.000 0.890 191 L HN 0.371 nan 8.230 nan 0.000 0.432 192 L N -1.667 119.548 121.223 -0.014 0.000 2.141 192 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 192 L C 2.586 179.449 176.870 -0.011 0.000 1.094 192 L CA 0.966 55.801 54.840 -0.008 0.000 0.763 192 L CB -0.869 41.185 42.059 -0.010 0.000 0.908 192 L HN 0.260 nan 8.230 nan 0.000 0.437 193 A N 0.463 123.272 122.820 -0.018 0.000 1.933 193 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 193 A C 2.230 179.804 177.584 -0.017 0.000 1.175 193 A CA 1.383 53.409 52.037 -0.019 0.000 0.628 193 A CB -0.531 18.454 19.000 -0.025 0.000 0.814 193 A HN 0.333 nan 8.150 nan 0.000 0.444 194 I N -0.274 120.286 120.570 -0.018 0.000 2.202 194 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 194 I C 2.449 178.562 176.117 -0.007 0.000 1.091 194 I CA 1.459 62.750 61.300 -0.015 0.000 1.368 194 I CB -0.540 37.450 38.000 -0.018 0.000 1.058 194 I HN 0.426 nan 8.210 nan 0.000 0.410 195 E N 0.592 120.790 120.200 -0.002 0.000 2.108 195 E HA -0.267 4.082 4.350 -0.002 0.000 0.203 195 E C 2.299 178.900 176.600 0.001 0.000 1.022 195 E CA 1.894 58.297 56.400 0.005 0.000 0.823 195 E CB -0.323 29.384 29.700 0.011 0.000 0.744 195 E HN 0.380 nan 8.360 nan 0.000 0.456 196 S N 0.999 116.697 115.700 -0.003 0.000 2.359 196 S HA -0.179 4.290 4.470 -0.002 0.000 0.224 196 S C 1.708 176.304 174.600 -0.007 0.000 1.035 196 S CA 1.612 59.809 58.200 -0.005 0.000 1.018 196 S CB -0.264 62.932 63.200 -0.008 0.000 0.876 196 S HN 0.436 nan 8.310 nan 0.000 0.448 197 E N 0.622 120.816 120.200 -0.009 0.000 2.445 197 E HA 0.096 4.445 4.350 -0.002 0.000 0.189 197 E C 0.379 176.974 176.600 -0.009 0.000 1.069 197 E CA 0.182 56.576 56.400 -0.010 0.000 0.871 197 E CB -0.160 29.533 29.700 -0.012 0.000 0.991 197 E HN 0.418 nan 8.360 nan 0.000 0.481 198 L N 0.493 121.712 121.223 -0.007 0.000 3.202 198 L HA 0.391 4.730 4.340 -0.002 0.000 0.278 198 L C 0.657 177.523 176.870 -0.006 0.000 1.268 198 L CA -0.090 54.746 54.840 -0.007 0.000 1.034 198 L CB 0.991 43.046 42.059 -0.006 0.000 1.407 198 L HN 0.298 nan 8.230 nan 0.000 0.581 199 G N 1.737 110.534 108.800 -0.006 0.000 2.291 199 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.271 199 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.271 199 G C 0.421 175.321 174.900 -0.001 0.000 1.099 199 G CA 0.268 45.365 45.100 -0.005 0.000 0.919 199 G HN 0.712 nan 8.290 nan 0.000 0.496 210 L N 1.784 122.997 121.223 -0.016 0.000 1.963 210 L HA -0.071 4.268 4.340 -0.002 0.000 0.220 210 L C 0.911 177.783 176.870 0.003 0.000 1.076 210 L CA 2.293 57.122 54.840 -0.019 0.000 0.772 210 L CB -0.678 41.375 42.059 -0.010 0.000 0.892 210 L HN 0.738 nan 8.230 nan 0.000 0.435 211 I N -3.380 117.209 120.570 0.032 0.000 2.994 211 I HA 0.403 4.572 4.170 -0.002 0.000 0.306 211 I C -1.178 174.988 176.117 0.082 0.000 1.195 211 I CA -0.974 60.362 61.300 0.060 0.000 1.001 211 I CB 1.868 39.892 38.000 0.039 0.000 1.244 211 I HN -0.171 nan 8.210 nan 0.000 0.437 212 D N 2.858 123.322 120.400 0.106 0.000 2.629 212 D HA 0.743 5.382 4.640 -0.002 0.000 0.250 212 D C -1.325 175.015 176.300 0.066 0.000 1.126 212 D CA -0.213 53.841 54.000 0.091 0.000 0.852 212 D CB 1.950 42.821 40.800 0.118 0.000 1.335 212 D HN 0.482 nan 8.370 nan 0.000 0.518 213 L N 2.583 123.833 121.223 0.045 0.000 2.341 213 L HA 0.558 4.897 4.340 -0.002 0.000 0.278 213 L C -0.776 176.111 176.870 0.029 0.000 1.005 213 L CA -0.925 53.933 54.840 0.030 0.000 0.818 213 L CB 1.637 43.707 42.059 0.017 0.000 1.259 213 L HN 0.247 nan 8.230 nan 0.000 0.418 214 D N 3.352 123.759 120.400 0.013 0.000 2.498 214 D HA 0.365 5.004 4.640 -0.002 0.000 0.247 214 D C -0.451 175.854 176.300 0.008 0.000 1.070 214 D CA -0.358 53.657 54.000 0.025 0.000 0.842 214 D CB 3.087 43.874 40.800 -0.022 0.000 1.361 214 D HN 0.300 nan 8.370 nan 0.000 0.484 215 L N 3.066 124.310 121.223 0.035 0.000 2.361 215 L HA 0.160 4.499 4.340 -0.002 0.000 0.278 215 L C 0.993 177.860 176.870 -0.006 0.000 1.113 215 L CA -0.128 54.721 54.840 0.013 0.000 0.849 215 L CB 0.651 42.719 42.059 0.016 0.000 1.155 215 L HN 0.344 nan 8.230 nan 0.000 0.452 216 L N 5.233 126.409 121.223 -0.077 0.000 2.262 216 L HA 0.226 4.565 4.340 -0.002 0.000 0.197 216 L C -0.219 176.387 176.870 -0.441 0.000 1.073 216 L CA 0.561 55.220 54.840 -0.302 0.000 0.800 216 L CB 0.192 42.003 42.059 -0.413 0.000 0.987 216 L HN 0.397 nan 8.230 nan 0.000 0.470 217 F N -1.076 118.930 119.950 0.094 0.000 2.591 217 F HA 0.454 4.980 4.527 -0.002 0.000 0.309 217 F C -0.674 175.176 175.800 0.083 0.000 1.098 217 F CA -0.953 57.116 58.000 0.115 0.000 0.937 217 F CB 2.509 41.623 39.000 0.191 0.000 1.250 217 F HN -0.471 nan 8.300 nan 0.000 0.447 218 V N 3.760 123.839 119.914 0.275 0.000 2.357 218 V HA 0.468 4.587 4.120 -0.002 0.000 0.281 218 V C 0.054 176.248 176.094 0.168 0.000 1.015 218 V CA -0.093 62.294 62.300 0.145 0.000 0.827 218 V CB 0.455 32.312 31.823 0.058 0.000 1.018 218 V HN 0.994 nan 8.190 nan 0.000 0.432 219 E N 2.884 123.194 120.200 0.183 0.000 3.401 219 E HA -0.323 4.026 4.350 -0.002 0.000 0.352 219 E C 0.406 177.163 176.600 0.262 0.000 1.523 219 E CA 1.810 58.352 56.400 0.236 0.000 1.794 219 E CB -0.679 29.095 29.700 0.124 0.000 1.792 219 E HN 0.865 nan 8.360 nan 0.000 0.471 220 D N 0.708 121.184 120.400 0.128 0.000 2.289 220 D HA -0.030 4.609 4.640 -0.002 0.000 0.207 220 D C 0.150 176.493 176.300 0.072 0.000 0.966 220 D CA 0.644 54.671 54.000 0.046 0.000 0.868 220 D CB 0.118 40.934 40.800 0.026 0.000 0.943 220 D HN 0.194 nan 8.370 nan 0.000 0.514 221 Q N 0.522 120.382 119.800 0.100 0.000 2.349 221 Q HA 0.146 4.485 4.340 -0.002 0.000 0.287 221 Q C 0.248 176.308 176.000 0.100 0.000 1.044 221 Q CA 0.456 56.313 55.803 0.089 0.000 0.918 221 Q CB 1.411 30.201 28.738 0.087 0.000 1.242 221 Q HN 0.310 nan 8.270 nan 0.000 0.405 222 I N 3.068 123.687 120.570 0.081 0.000 2.439 222 I HA 0.415 4.584 4.170 -0.002 0.000 0.283 222 I C -1.753 174.415 176.117 0.085 0.000 1.023 222 I CA -0.679 60.673 61.300 0.088 0.000 1.100 222 I CB 0.647 38.696 38.000 0.081 0.000 1.238 222 I HN 0.494 nan 8.210 nan 0.000 0.445 223 L N 6.995 128.271 121.223 0.089 0.000 2.354 223 L HA 0.495 4.834 4.340 -0.002 0.000 0.269 223 L C -1.469 175.482 176.870 0.136 0.000 1.005 223 L CA -0.985 53.910 54.840 0.091 0.000 0.819 223 L CB 2.235 44.325 42.059 0.051 0.000 1.311 223 L HN 0.594 nan 8.230 nan 0.000 0.423 224 Y N 2.080 122.379 120.300 -0.002 0.000 2.594 224 Y HA 0.414 4.963 4.550 -0.002 0.000 0.338 224 Y C -0.130 175.764 175.900 -0.010 0.000 1.019 224 Y CA -0.522 57.570 58.100 -0.013 0.000 1.306 224 Y CB 1.175 39.627 38.460 -0.013 0.000 1.094 224 Y HN 0.692 nan 8.280 nan 0.000 0.534 225 T N -0.485 113.925 114.554 -0.241 0.000 2.883 225 T HA 0.289 4.638 4.350 -0.002 0.000 0.284 225 T C 0.658 175.195 174.700 -0.273 0.000 1.041 225 T CA -0.649 61.351 62.100 -0.166 0.000 1.007 225 T CB 1.465 70.284 68.868 -0.081 0.000 1.220 225 T HN 0.384 nan 8.240 nan 0.000 0.552 226 D N 0.457 120.764 120.400 -0.154 0.000 2.149 226 D HA -0.099 4.540 4.640 -0.002 0.000 0.198 226 D C 0.978 177.190 176.300 -0.147 0.000 0.990 226 D CA 1.415 55.328 54.000 -0.145 0.000 0.839 226 D CB 0.030 40.785 40.800 -0.075 0.000 0.948 226 D HN 0.576 nan 8.370 nan 0.000 0.460 227 D N -0.427 119.902 120.400 -0.118 0.000 2.392 227 D HA 0.098 4.737 4.640 -0.002 0.000 0.206 227 D C 0.479 176.713 176.300 -0.109 0.000 1.046 227 D CA -0.048 53.895 54.000 -0.096 0.000 0.865 227 D CB 1.013 41.777 40.800 -0.060 0.000 0.969 227 D HN 0.139 nan 8.370 nan 0.000 0.509 228 L N 0.539 121.682 121.223 -0.134 0.000 2.464 228 L HA 0.457 4.796 4.340 -0.002 0.000 0.266 228 L C -1.808 174.970 176.870 -0.153 0.000 0.965 228 L CA -0.628 54.144 54.840 -0.115 0.000 0.833 228 L CB 2.327 44.348 42.059 -0.063 0.000 1.296 228 L HN -0.238 nan 8.230 nan 0.000 0.405 229 I N 5.844 126.321 120.570 -0.155 0.000 2.362 229 I HA 0.467 4.636 4.170 -0.002 0.000 0.289 229 I C -0.903 175.182 176.117 -0.054 0.000 0.994 229 I CA -0.451 60.776 61.300 -0.120 0.000 1.158 229 I CB 1.594 39.498 38.000 -0.161 0.000 1.315 229 I HN 0.498 nan 8.210 nan 0.000 0.451 230 L N 7.883 129.114 121.223 0.014 0.000 2.362 230 L HA 0.577 4.916 4.340 -0.002 0.000 0.271 230 L C -2.388 174.533 176.870 0.085 0.000 1.002 230 L CA -1.793 53.074 54.840 0.045 0.000 0.818 230 L CB 2.255 44.358 42.059 0.074 0.000 1.298 230 L HN 0.270 nan 8.230 nan 0.000 0.420 231 P HA 0.013 nan 4.420 nan 0.000 0.275 231 P C -0.938 176.360 177.300 -0.003 0.000 1.270 231 P CA -0.296 62.820 63.100 0.026 0.000 0.791 231 P CB 0.300 31.997 31.700 -0.004 0.000 1.089 232 H N 2.324 121.282 119.070 -0.186 0.000 2.683 232 H HA 0.082 4.637 4.556 -0.002 0.000 0.339 232 H C -1.520 173.744 175.328 -0.107 0.000 1.081 232 H CA -1.675 54.297 56.048 -0.128 0.000 1.432 232 H CB 0.601 30.274 29.762 -0.148 0.000 1.462 232 H HN 0.222 nan 8.280 nan 0.000 0.557 233 P HA -0.087 nan 4.420 nan 0.000 0.234 233 P C 0.175 177.290 177.300 -0.309 0.000 1.167 233 P CA 1.149 64.085 63.100 -0.273 0.000 0.763 233 P CB -0.035 31.338 31.700 -0.544 0.000 0.835 234 Y N -1.591 118.898 120.300 0.315 0.000 2.500 234 Y HA 0.259 4.808 4.550 -0.002 0.000 0.246 234 Y C 2.321 178.230 175.900 0.014 0.000 1.146 234 Y CA -0.539 57.642 58.100 0.136 0.000 1.230 234 Y CB -0.085 38.464 38.460 0.149 0.000 1.214 234 Y HN -0.257 nan 8.280 nan 0.000 0.526 235 I N 0.370 121.019 120.570 0.131 0.000 2.143 235 I HA -0.414 3.755 4.170 -0.002 0.000 0.245 235 I C 2.394 178.531 176.117 0.034 0.000 1.068 235 I CA 1.801 63.105 61.300 0.006 0.000 1.326 235 I CB -0.349 37.663 38.000 0.020 0.000 1.028 235 I HN 0.259 nan 8.210 nan 0.000 0.412 236 A N -0.258 122.598 122.820 0.059 0.000 2.239 236 A HA -0.084 4.235 4.320 -0.002 0.000 0.209 236 A C 1.804 179.402 177.584 0.024 0.000 1.171 236 A CA 0.976 53.021 52.037 0.013 0.000 0.768 236 A CB -0.456 18.506 19.000 -0.063 0.000 0.790 236 A HN 0.538 nan 8.150 nan 0.000 0.478 237 E N -0.925 119.307 120.200 0.054 0.000 2.526 237 E HA 0.116 4.465 4.350 -0.002 0.000 0.208 237 E C -0.131 176.478 176.600 0.014 0.000 0.997 237 E CA -0.148 56.287 56.400 0.058 0.000 0.961 237 E CB 0.535 30.317 29.700 0.137 0.000 1.030 237 E HN 0.369 nan 8.360 nan 0.000 0.483 238 R N 1.619 122.081 120.500 -0.063 0.000 2.335 238 R HA 0.272 4.611 4.340 -0.002 0.000 0.302 238 R C 0.967 177.137 176.300 -0.216 0.000 1.147 238 R CA -0.169 55.825 56.100 -0.177 0.000 1.111 238 R CB 0.875 30.895 30.300 -0.466 0.000 1.122 238 R HN 0.084 nan 8.270 nan 0.000 0.557 239 L N 2.546 123.770 121.223 0.003 0.000 2.051 239 L HA -0.262 4.077 4.340 -0.002 0.000 0.214 239 L C 1.845 178.766 176.870 0.086 0.000 1.076 239 L CA 2.019 56.902 54.840 0.072 0.000 0.758 239 L CB -0.127 41.993 42.059 0.102 0.000 0.890 239 L HN 0.611 nan 8.230 nan 0.000 0.433 240 F N -2.258 117.704 119.950 0.020 0.000 2.293 240 F HA -0.061 4.465 4.527 -0.002 0.000 0.300 240 F C 1.967 177.761 175.800 -0.010 0.000 1.086 240 F CA 0.808 58.814 58.000 0.010 0.000 1.375 240 F CB -1.160 37.827 39.000 -0.021 0.000 1.045 240 F HN -0.218 nan 8.300 nan 0.000 0.516 241 V N 1.575 120.931 119.914 -0.929 0.000 2.379 241 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 241 V C 2.541 178.484 176.094 -0.251 0.000 1.044 241 V CA 1.566 63.519 62.300 -0.578 0.000 1.036 241 V CB -0.655 30.745 31.823 -0.706 0.000 0.664 241 V HN 0.445 nan 8.190 nan 0.000 0.453 242 L N -0.457 120.677 121.223 -0.148 0.000 2.131 242 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 242 L C 2.708 179.522 176.870 -0.093 0.000 1.092 242 L CA 1.147 55.973 54.840 -0.024 0.000 0.759 242 L CB -0.646 41.521 42.059 0.180 0.000 0.903 242 L HN 0.329 nan 8.230 nan 0.000 0.435 243 E N 0.542 120.740 120.200 -0.003 0.000 2.049 243 E HA -0.225 4.124 4.350 -0.002 0.000 0.198 243 E C 2.322 178.807 176.600 -0.192 0.000 1.007 243 E CA 2.091 58.440 56.400 -0.084 0.000 0.809 243 E CB -0.048 29.702 29.700 0.082 0.000 0.749 243 E HN 0.575 nan 8.360 nan 0.000 0.450 244 S N 0.011 115.644 115.700 -0.111 0.000 2.458 244 S HA -0.033 4.436 4.470 -0.002 0.000 0.223 244 S C 1.979 176.495 174.600 -0.139 0.000 1.019 244 S CA 0.066 58.210 58.200 -0.093 0.000 0.937 244 S CB -0.129 63.057 63.200 -0.023 0.000 0.788 244 S HN 0.049 nan 8.310 nan 0.000 0.511 245 L N 2.324 123.440 121.223 -0.179 0.000 2.046 245 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 245 L C 2.805 179.525 176.870 -0.250 0.000 1.077 245 L CA 1.752 56.451 54.840 -0.235 0.000 0.747 245 L CB -0.954 40.972 42.059 -0.222 0.000 0.896 245 L HN 0.401 nan 8.230 nan 0.000 0.432 246 Q N -0.192 119.430 119.800 -0.297 0.000 2.172 246 Q HA -0.250 4.089 4.340 -0.002 0.000 0.200 246 Q C 1.962 177.795 176.000 -0.279 0.000 0.964 246 Q CA 1.784 57.383 55.803 -0.340 0.000 0.855 246 Q CB -0.174 28.186 28.738 -0.631 0.000 0.918 246 Q HN 0.724 nan 8.270 nan 0.000 0.444 247 E N 0.596 120.651 120.200 -0.242 0.000 2.106 247 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 247 E C 2.021 178.561 176.600 -0.099 0.000 0.984 247 E CA 1.465 57.773 56.400 -0.154 0.000 0.806 247 E CB -0.124 29.507 29.700 -0.116 0.000 0.750 247 E HN 0.650 nan 8.360 nan 0.000 0.458 248 I N -3.575 116.944 120.570 -0.085 0.000 3.941 248 I HA 0.392 4.561 4.170 -0.002 0.000 0.321 248 I C 0.724 176.835 176.117 -0.009 0.000 1.284 248 I CA 0.070 61.358 61.300 -0.021 0.000 1.226 248 I CB 1.015 39.038 38.000 0.038 0.000 1.045 248 I HN 0.012 nan 8.210 nan 0.000 0.420 249 A N 2.374 125.140 122.820 -0.091 0.000 3.464 249 A HA 0.446 4.765 4.320 -0.002 0.000 0.243 249 A C -2.164 175.347 177.584 -0.120 0.000 1.100 249 A CA -0.473 51.527 52.037 -0.063 0.000 0.957 249 A CB -0.161 18.753 19.000 -0.142 0.000 1.340 249 A HN 0.100 nan 8.150 nan 0.000 0.645 250 P HA -0.075 nan 4.420 nan 0.000 0.233 250 P C 0.496 177.607 177.300 -0.314 0.000 1.167 250 P CA 1.202 64.119 63.100 -0.304 0.000 0.770 250 P CB -0.143 31.287 31.700 -0.451 0.000 0.837 251 H N -2.213 116.893 119.070 0.061 0.000 2.549 251 H HA 0.225 4.780 4.556 -0.002 0.000 0.279 251 H C 0.370 175.735 175.328 0.061 0.000 1.018 251 H CA -0.655 55.423 56.048 0.051 0.000 1.175 251 H CB -0.384 29.402 29.762 0.039 0.000 1.485 251 H HN 0.073 nan 8.280 nan 0.000 0.543 252 F N 1.651 121.594 119.950 -0.012 0.000 2.471 252 F HA 0.224 4.750 4.527 -0.002 0.000 0.353 252 F C -0.168 175.574 175.800 -0.098 0.000 1.113 252 F CA -0.555 57.408 58.000 -0.061 0.000 1.262 252 F CB 0.404 39.312 39.000 -0.154 0.000 1.146 252 F HN -0.096 nan 8.300 nan 0.000 0.578 253 I N 5.775 125.802 120.570 -0.905 0.000 2.331 253 I HA 0.095 4.264 4.170 -0.002 0.000 0.292 253 I C -0.343 175.391 176.117 -0.639 0.000 0.998 253 I CA -0.581 60.384 61.300 -0.558 0.000 1.267 253 I CB 0.856 38.646 38.000 -0.350 0.000 1.386 253 I HN 0.601 nan 8.210 nan 0.000 0.476 254 H N 8.608 127.512 119.070 -0.277 0.000 3.046 254 H HA 0.087 4.642 4.556 -0.002 0.000 0.303 254 H C -1.785 173.484 175.328 -0.099 0.000 1.002 254 H CA -1.021 54.970 56.048 -0.095 0.000 1.460 254 H CB 0.980 30.805 29.762 0.106 0.000 1.493 254 H HN 0.326 nan 8.280 nan 0.000 0.559 255 P HA -0.113 nan 4.420 nan 0.000 0.228 255 P C 0.624 177.993 177.300 0.116 0.000 1.151 255 P CA 1.166 64.243 63.100 -0.038 0.000 0.770 255 P CB 0.273 31.953 31.700 -0.032 0.000 0.786 256 I N -1.836 118.949 120.570 0.358 0.000 2.685 256 I HA -0.041 4.128 4.170 -0.002 0.000 0.251 256 I C 1.947 178.179 176.117 0.192 0.000 1.102 256 I CA 0.707 62.177 61.300 0.285 0.000 1.442 256 I CB -0.307 37.852 38.000 0.265 0.000 1.194 256 I HN -0.210 nan 8.210 nan 0.000 0.448 257 L N 0.270 121.613 121.223 0.200 0.000 2.492 257 L HA 0.025 4.364 4.340 -0.002 0.000 0.223 257 L C 0.731 177.616 176.870 0.025 0.000 1.132 257 L CA 0.194 55.025 54.840 -0.016 0.000 0.850 257 L CB -0.205 41.722 42.059 -0.221 0.000 0.966 257 L HN 0.168 nan 8.230 nan 0.000 0.454 258 K N 0.955 121.400 120.400 0.075 0.000 3.071 258 K HA -0.191 4.128 4.320 -0.002 0.000 0.265 258 K C -0.338 176.265 176.600 0.005 0.000 1.060 258 K CA 0.710 57.010 56.287 0.022 0.000 0.767 258 K CB -1.213 31.293 32.500 0.009 0.000 1.241 258 K HN 0.432 nan 8.250 nan 0.000 0.486 259 Q N -0.694 119.119 119.800 0.022 0.000 2.451 259 Q HA 0.475 4.814 4.340 -0.002 0.000 0.281 259 Q C -2.602 173.416 176.000 0.031 0.000 1.099 259 Q CA -2.465 53.349 55.803 0.019 0.000 0.806 259 Q CB 2.326 31.073 28.738 0.016 0.000 1.419 259 Q HN -0.110 nan 8.270 nan 0.000 0.427 260 P HA 0.033 nan 4.420 nan 0.000 0.276 260 P C 0.658 178.003 177.300 0.075 0.000 1.230 260 P CA -0.225 62.907 63.100 0.053 0.000 0.776 260 P CB 0.539 32.293 31.700 0.090 0.000 0.888 261 I N 2.491 123.113 120.570 0.087 0.000 2.103 261 I HA -0.324 3.845 4.170 -0.002 0.000 0.241 261 I C 2.419 178.580 176.117 0.073 0.000 1.036 261 I CA 1.990 63.340 61.300 0.082 0.000 1.300 261 I CB -1.184 36.828 38.000 0.021 0.000 1.010 261 I HN 0.625 nan 8.210 nan 0.000 0.406 262 R N 0.810 121.324 120.500 0.022 0.000 2.159 262 R HA -0.279 4.060 4.340 -0.002 0.000 0.249 262 R C 2.037 178.419 176.300 0.137 0.000 1.136 262 R CA 2.597 58.729 56.100 0.054 0.000 0.951 262 R CB -0.244 30.060 30.300 0.006 0.000 0.876 262 R HN 0.431 nan 8.270 nan 0.000 0.440 263 N N 0.352 119.111 118.700 0.098 0.000 2.106 263 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 263 N C 1.845 177.397 175.510 0.070 0.000 1.029 263 N CA 1.204 54.300 53.050 0.077 0.000 0.848 263 N CB -0.316 38.203 38.487 0.053 0.000 1.007 263 N HN 0.245 nan 8.380 nan 0.000 0.423 264 L N -0.423 120.848 121.223 0.079 0.000 2.187 264 L HA -0.215 4.124 4.340 -0.002 0.000 0.213 264 L C 2.137 179.063 176.870 0.094 0.000 1.100 264 L CA 1.115 55.994 54.840 0.065 0.000 0.765 264 L CB -0.432 41.668 42.059 0.069 0.000 0.904 264 L HN 0.219 nan 8.230 nan 0.000 0.437 265 Y N 1.212 121.509 120.300 -0.006 0.000 2.176 265 Y HA -0.211 4.338 4.550 -0.002 0.000 0.291 265 Y C 2.327 178.224 175.900 -0.006 0.000 1.122 265 Y CA 1.339 59.433 58.100 -0.011 0.000 1.128 265 Y CB -0.336 38.114 38.460 -0.017 0.000 1.005 265 Y HN 0.225 nan 8.280 nan 0.000 0.509 266 D N 0.997 121.333 120.400 -0.107 0.000 2.292 266 D HA -0.183 4.456 4.640 -0.002 0.000 0.205 266 D C 0.810 177.020 176.300 -0.150 0.000 0.994 266 D CA 1.257 55.155 54.000 -0.171 0.000 0.897 266 D CB -0.603 40.169 40.800 -0.047 0.000 0.907 266 D HN 0.360 nan 8.370 nan 0.000 0.467 267 A N 0.638 123.398 122.820 -0.100 0.000 2.797 267 A HA 0.491 4.810 4.320 -0.002 0.000 0.296 267 A C 0.292 177.799 177.584 -0.128 0.000 1.580 267 A CA 0.180 52.157 52.037 -0.099 0.000 1.277 267 A CB -0.698 18.269 19.000 -0.055 0.000 1.101 267 A HN 0.323 nan 8.150 nan 0.000 0.562 268 L N 0.000 121.121 121.223 -0.170 0.000 2.949 268 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 268 L CA 0.000 nan 54.840 nan 0.000 0.813 268 L CB 0.000 nan 42.059 nan 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502