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 3pcj_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.507 122.079 120.570 0.002 0.000 2.416 2 I HA 0.208 4.378 4.170 -0.001 0.000 0.288 2 I C 0.289 176.408 176.117 0.002 0.000 1.051 2 I CA -0.019 61.282 61.300 0.002 0.000 1.375 2 I CB 0.243 38.245 38.000 0.002 0.000 1.407 2 I HN 0.269 nan 8.210 nan 0.000 0.516 3 E N 5.944 126.144 120.200 0.002 0.000 2.158 3 E HA 0.435 4.784 4.350 -0.001 0.000 0.271 3 E C -0.514 176.087 176.600 0.001 0.000 0.911 3 E CA -0.919 55.482 56.400 0.001 0.000 0.767 3 E CB 2.482 32.182 29.700 0.001 0.000 1.120 3 E HN 0.218 nan 8.360 nan 0.000 0.405 4 L N 1.625 122.849 121.223 0.002 0.000 2.472 4 L HA 0.386 4.725 4.340 -0.001 0.000 0.256 4 L C 0.515 177.385 176.870 0.001 0.000 1.111 4 L CA -0.700 54.141 54.840 0.001 0.000 0.800 4 L CB 0.222 42.282 42.059 0.002 0.000 1.286 4 L HN 0.459 nan 8.230 nan 0.000 0.479 5 L N 2.806 124.030 121.223 0.001 0.000 2.485 5 L HA 0.156 4.496 4.340 -0.001 0.000 0.275 5 L C -1.721 175.150 176.870 0.001 0.000 1.207 5 L CA -1.391 53.450 54.840 0.000 0.000 0.855 5 L CB -0.017 42.042 42.059 -0.000 0.000 1.114 5 L HN 0.504 nan 8.230 nan 0.000 0.485 6 P HA 0.085 nan 4.420 nan 0.000 0.275 6 P C -0.767 176.534 177.300 0.002 0.000 1.228 6 P CA -0.499 62.601 63.100 0.001 0.000 0.786 6 P CB 0.937 32.637 31.700 0.000 0.000 0.927 7 E N 1.142 121.345 120.200 0.004 0.000 2.373 7 E HA 0.090 4.439 4.350 -0.001 0.000 0.267 7 E C -0.406 176.199 176.600 0.007 0.000 1.032 7 E CA -0.323 56.081 56.400 0.007 0.000 0.889 7 E CB 0.430 30.137 29.700 0.011 0.000 0.984 7 E HN 0.340 nan 8.360 nan 0.000 0.425 8 T N 6.290 120.849 114.554 0.009 0.000 2.871 8 T HA 0.089 4.438 4.350 -0.001 0.000 0.296 8 T C -2.162 172.547 174.700 0.015 0.000 0.998 8 T CA -0.913 61.192 62.100 0.009 0.000 1.162 8 T CB 0.314 69.186 68.868 0.007 0.000 0.947 8 T HN 0.409 nan 8.240 nan 0.000 0.536 9 P HA 0.205 nan 4.420 nan 0.000 0.271 9 P C -0.087 177.228 177.300 0.024 0.000 1.216 9 P CA -0.415 62.693 63.100 0.013 0.000 0.776 9 P CB 0.542 32.245 31.700 0.006 0.000 0.881 10 S N 1.835 117.556 115.700 0.034 0.000 2.593 10 S HA 0.211 4.681 4.470 -0.001 0.000 0.269 10 S C -0.416 174.208 174.600 0.040 0.000 1.334 10 S CA -0.277 57.958 58.200 0.059 0.000 1.015 10 S CB -0.095 63.153 63.200 0.080 0.000 0.912 10 S HN 0.333 nan 8.310 nan 0.000 0.541 11 Q N 1.169 121.000 119.800 0.051 0.000 2.416 11 Q HA 0.267 4.607 4.340 -0.001 0.000 0.281 11 Q C -0.494 175.536 176.000 0.050 0.000 1.067 11 Q CA -0.596 55.227 55.803 0.033 0.000 0.809 11 Q CB 1.564 30.312 28.738 0.018 0.000 1.418 11 Q HN 0.779 nan 8.270 nan 0.000 0.411 12 T N 0.032 114.606 114.554 0.033 0.000 2.932 12 T HA 0.186 4.536 4.350 -0.001 0.000 0.312 12 T C 1.159 175.882 174.700 0.037 0.000 1.071 12 T CA 0.786 62.911 62.100 0.042 0.000 1.128 12 T CB 0.502 69.377 68.868 0.012 0.000 0.984 12 T HN 0.627 nan 8.240 nan 0.000 0.549 13 A N 3.460 126.315 122.820 0.057 0.000 2.119 13 A HA 0.460 4.779 4.320 -0.001 0.000 0.217 13 A C 1.475 179.031 177.584 -0.047 0.000 1.153 13 A CA 1.003 53.038 52.037 -0.003 0.000 0.692 13 A CB -1.421 17.596 19.000 0.028 0.000 0.799 13 A HN 1.952 nan 8.150 nan 0.000 0.458 14 G N -1.142 107.635 108.800 -0.037 0.000 2.860 14 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.553 14 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.553 14 G C -1.173 173.635 174.900 -0.153 0.000 1.439 14 G CA -0.132 44.914 45.100 -0.089 0.000 0.879 14 G HN 0.222 nan 8.290 nan 0.000 0.545 15 P HA -0.009 nan 4.420 nan 0.000 0.222 15 P C 0.804 177.876 177.300 -0.380 0.000 1.153 15 P CA 1.488 64.333 63.100 -0.425 0.000 0.798 15 P CB 0.021 31.276 31.700 -0.742 0.000 0.796 16 Y N -1.012 119.292 120.300 0.007 0.000 2.470 16 Y HA 0.129 4.679 4.550 -0.001 0.000 0.284 16 Y C 2.293 178.170 175.900 -0.039 0.000 1.188 16 Y CA -0.837 57.279 58.100 0.027 0.000 1.269 16 Y CB -1.290 37.171 38.460 0.001 0.000 1.094 16 Y HN -0.224 nan 8.280 nan 0.000 0.518 17 V N 0.335 120.193 119.914 -0.093 0.000 2.527 17 V HA -0.369 3.750 4.120 -0.001 0.000 0.255 17 V C 1.764 177.654 176.094 -0.341 0.000 1.081 17 V CA 2.359 64.486 62.300 -0.289 0.000 1.092 17 V CB -0.280 31.293 31.823 -0.417 0.000 0.673 17 V HN 0.540 nan 8.190 nan 0.000 0.470 18 H N 0.031 119.115 119.070 0.022 0.000 2.423 18 H HA -0.071 4.485 4.556 -0.000 0.000 0.297 18 H C 2.166 177.492 175.328 -0.003 0.000 1.075 18 H CA 1.820 57.894 56.048 0.043 0.000 1.342 18 H CB -0.470 29.407 29.762 0.191 0.000 1.395 18 H HN 0.635 nan 8.280 nan 0.000 0.530 19 I N -0.188 120.460 120.570 0.130 0.000 2.248 19 I HA -0.162 4.008 4.170 -0.001 0.000 0.248 19 I C 2.200 178.307 176.117 -0.017 0.000 1.107 19 I CA 2.099 63.430 61.300 0.053 0.000 1.373 19 I CB -0.244 37.782 38.000 0.044 0.000 1.055 19 I HN 0.254 nan 8.210 nan 0.000 0.418 20 G N 0.792 109.550 108.800 -0.070 0.000 2.576 20 G HA2 0.183 4.142 3.960 -0.001 0.000 0.210 20 G HA3 0.183 4.142 3.960 -0.001 0.000 0.210 20 G C 1.419 176.233 174.900 -0.143 0.000 1.143 20 G CA 0.215 45.249 45.100 -0.109 0.000 0.819 20 G HN 0.417 nan 8.290 nan 0.000 0.534 21 L N -0.196 120.887 121.223 -0.233 0.000 2.858 21 L HA 0.522 4.862 4.340 -0.001 0.000 0.251 21 L C 0.813 177.680 176.870 -0.006 0.000 1.149 21 L CA 0.152 54.850 54.840 -0.236 0.000 0.955 21 L CB 0.902 42.510 42.059 -0.751 0.000 1.289 21 L HN 0.198 nan 8.230 nan 0.000 0.542 22 A N -0.130 122.695 122.820 0.009 0.000 3.422 22 A HA 0.390 4.710 4.320 -0.001 0.000 0.271 22 A C 0.488 178.031 177.584 -0.069 0.000 1.104 22 A CA -0.343 51.703 52.037 0.015 0.000 0.899 22 A CB 0.114 19.348 19.000 0.390 0.000 1.309 22 A HN 0.053 nan 8.150 nan 0.000 0.580 23 L N 0.369 121.518 121.223 -0.122 0.000 2.021 23 L HA -0.232 4.107 4.340 -0.001 0.000 0.215 23 L C 2.383 179.181 176.870 -0.119 0.000 1.074 23 L CA 2.651 57.435 54.840 -0.094 0.000 0.760 23 L CB -0.568 41.439 42.059 -0.086 0.000 0.889 23 L HN 0.809 nan 8.230 nan 0.000 0.433 24 E N -0.844 119.216 120.200 -0.234 0.000 2.023 24 E HA -0.271 4.079 4.350 -0.001 0.000 0.196 24 E C 2.263 178.767 176.600 -0.159 0.000 1.003 24 E CA 1.377 57.648 56.400 -0.215 0.000 0.809 24 E CB -0.232 29.259 29.700 -0.349 0.000 0.755 24 E HN 0.450 nan 8.360 nan 0.000 0.449 25 A N 0.943 123.635 122.820 -0.213 0.000 1.927 25 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 25 A C 2.365 179.899 177.584 -0.084 0.000 1.185 25 A CA 2.214 54.123 52.037 -0.213 0.000 0.639 25 A CB -1.003 17.871 19.000 -0.210 0.000 0.820 25 A HN 0.422 nan 8.150 nan 0.000 0.451 26 A N -1.893 120.961 122.820 0.056 0.000 2.121 26 A HA 0.331 4.651 4.320 -0.001 0.000 0.218 26 A C 1.954 179.606 177.584 0.113 0.000 1.154 26 A CA 1.505 53.645 52.037 0.170 0.000 0.679 26 A CB -1.077 18.020 19.000 0.160 0.000 0.795 26 A HN 2.134 nan 8.150 nan 0.000 0.458 27 G N -0.961 107.863 108.800 0.040 0.000 2.171 27 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.238 27 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.238 27 G C -0.412 174.491 174.900 0.005 0.000 1.039 27 G CA 0.142 45.255 45.100 0.022 0.000 0.759 27 G HN 0.511 nan 8.290 nan 0.000 0.501 28 N N 0.347 119.042 118.700 -0.009 0.000 2.362 28 N HA 0.663 5.402 4.740 -0.001 0.000 0.299 28 N C -2.596 172.895 175.510 -0.033 0.000 1.170 28 N CA -1.714 51.326 53.050 -0.017 0.000 0.825 28 N CB 1.704 40.184 38.487 -0.012 0.000 1.299 28 N HN 0.045 nan 8.380 nan 0.000 0.502 29 P HA 0.075 nan 4.420 nan 0.000 0.268 29 P C 0.075 177.353 177.300 -0.037 0.000 1.204 29 P CA -0.073 63.009 63.100 -0.030 0.000 0.768 29 P CB 0.101 31.789 31.700 -0.021 0.000 0.842 30 T N 1.439 115.967 114.554 -0.044 0.000 2.852 30 T HA 0.526 4.876 4.350 -0.001 0.000 0.281 30 T C 0.487 175.173 174.700 -0.024 0.000 0.993 30 T CA -0.706 61.366 62.100 -0.046 0.000 0.933 30 T CB 0.988 69.817 68.868 -0.064 0.000 1.187 30 T HN 0.273 nan 8.240 nan 0.000 0.559 31 R N -0.386 120.106 120.500 -0.014 0.000 2.810 31 R HA 0.407 4.747 4.340 -0.001 0.000 0.245 31 R C 0.884 177.191 176.300 0.012 0.000 1.168 31 R CA -0.880 55.220 56.100 0.000 0.000 1.096 31 R CB 0.355 30.657 30.300 0.004 0.000 1.259 31 R HN 0.576 nan 8.270 nan 0.000 0.518 32 D N 0.918 121.329 120.400 0.019 0.000 2.116 32 D HA -0.139 4.501 4.640 -0.001 0.000 0.193 32 D C -0.075 176.253 176.300 0.046 0.000 0.998 32 D CA 1.708 55.725 54.000 0.028 0.000 0.836 32 D CB 0.239 41.056 40.800 0.028 0.000 0.951 32 D HN 0.312 nan 8.370 nan 0.000 0.449 33 Q N 0.540 120.373 119.800 0.056 0.000 2.341 33 Q HA 0.324 4.663 4.340 -0.001 0.000 0.268 33 Q C -0.695 175.364 176.000 0.097 0.000 1.013 33 Q CA -0.471 55.385 55.803 0.089 0.000 0.798 33 Q CB 2.184 30.982 28.738 0.100 0.000 1.253 33 Q HN 0.006 nan 8.270 nan 0.000 0.457 34 E N 2.557 122.835 120.200 0.129 0.000 2.266 34 E HA 0.415 4.764 4.350 -0.001 0.000 0.268 34 E C -0.741 176.008 176.600 0.248 0.000 0.879 34 E CA -0.799 55.686 56.400 0.142 0.000 0.762 34 E CB 2.371 32.123 29.700 0.086 0.000 1.199 34 E HN 0.531 nan 8.360 nan 0.000 0.422 35 I N 2.440 123.162 120.570 0.253 0.000 2.301 35 I HA 0.262 4.431 4.170 -0.001 0.000 0.292 35 I C 0.303 176.703 176.117 0.472 0.000 1.046 35 I CA -0.182 61.303 61.300 0.310 0.000 1.282 35 I CB 0.677 38.766 38.000 0.149 0.000 1.409 35 I HN 0.274 nan 8.210 nan 0.000 0.484 36 W N 5.787 127.179 121.300 0.153 0.000 3.698 36 W HA 0.197 4.857 4.660 -0.001 0.000 0.348 36 W C 0.426 176.994 176.519 0.082 0.000 1.157 36 W CA -0.580 56.833 57.345 0.112 0.000 0.951 36 W CB 1.275 30.807 29.460 0.120 0.000 1.671 36 W HN 0.540 nan 8.180 nan 0.000 0.615 37 N N 1.750 120.068 118.700 -0.637 0.000 2.362 37 N HA 0.015 4.754 4.740 -0.001 0.000 0.204 37 N C -0.357 175.105 175.510 -0.079 0.000 1.166 37 N CA 0.189 52.931 53.050 -0.513 0.000 0.831 37 N CB -0.122 37.873 38.487 -0.819 0.000 1.008 37 N HN 0.180 nan 8.380 nan 0.000 0.472 38 R N 0.329 120.865 120.500 0.060 0.000 2.396 38 R HA 0.319 4.659 4.340 -0.001 0.000 0.292 38 R C 0.243 176.583 176.300 0.067 0.000 1.240 38 R CA -0.423 55.763 56.100 0.143 0.000 1.270 38 R CB 0.350 30.742 30.300 0.152 0.000 1.108 38 R HN -0.011 nan 8.270 nan 0.000 0.573 39 L N 1.332 122.564 121.223 0.015 0.000 2.240 39 L HA 0.237 4.577 4.340 -0.001 0.000 0.211 39 L C 0.778 177.580 176.870 -0.114 0.000 1.106 39 L CA 1.040 55.797 54.840 -0.137 0.000 0.793 39 L CB -0.108 41.804 42.059 -0.244 0.000 0.927 39 L HN 0.473 nan 8.230 nan 0.000 0.446 40 A N -0.796 122.085 122.820 0.103 0.000 2.355 40 A HA 0.540 4.860 4.320 -0.001 0.000 0.317 40 A C -0.246 177.448 177.584 0.185 0.000 1.094 40 A CA -0.667 51.497 52.037 0.212 0.000 0.764 40 A CB 0.756 19.877 19.000 0.203 0.000 1.230 40 A HN 0.017 nan 8.150 nan 0.000 0.448 41 K N 2.633 123.138 120.400 0.175 0.000 2.218 41 K HA 0.270 4.589 4.320 -0.001 0.000 0.276 41 K C -1.780 174.946 176.600 0.210 0.000 1.022 41 K CA -1.726 54.646 56.287 0.141 0.000 0.946 41 K CB 1.011 33.569 32.500 0.097 0.000 1.000 41 K HN 0.323 nan 8.250 nan 0.000 0.468 42 P HA -0.248 nan 4.420 nan 0.000 0.218 42 P C 0.225 177.503 177.300 -0.036 0.000 1.147 42 P CA 1.451 64.565 63.100 0.024 0.000 0.827 42 P CB 0.085 31.770 31.700 -0.026 0.000 0.778 43 D N -1.983 118.450 120.400 0.054 0.000 2.358 43 D HA 0.139 4.779 4.640 -0.001 0.000 0.224 43 D C 0.288 176.660 176.300 0.120 0.000 1.123 43 D CA -0.291 53.733 54.000 0.040 0.000 0.833 43 D CB -0.095 40.718 40.800 0.022 0.000 0.946 43 D HN 0.013 nan 8.370 nan 0.000 0.505 44 A N 1.802 124.782 122.820 0.265 0.000 2.371 44 A HA 0.489 4.809 4.320 -0.001 0.000 0.257 44 A C -2.338 175.390 177.584 0.240 0.000 1.089 44 A CA -1.128 51.028 52.037 0.197 0.000 0.794 44 A CB 0.274 19.364 19.000 0.150 0.000 1.029 44 A HN 0.065 nan 8.150 nan 0.000 0.488 45 P HA 0.487 nan 4.420 nan 0.000 0.272 45 P C 0.479 177.715 177.300 -0.106 0.000 1.230 45 P CA 1.127 64.223 63.100 -0.006 0.000 0.788 45 P CB 0.689 32.349 31.700 -0.068 0.000 0.949 46 G N 0.387 109.141 108.800 -0.076 0.000 2.541 46 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.686 46 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.686 46 G C -1.028 173.854 174.900 -0.030 0.000 1.286 46 G CA -0.673 44.341 45.100 -0.144 0.000 0.894 46 G HN 0.726 nan 8.290 nan 0.000 0.575 47 E N 0.577 120.731 120.200 -0.077 0.000 1.932 47 E HA 0.278 4.627 4.350 -0.001 0.000 0.275 47 E C 0.381 176.988 176.600 0.012 0.000 1.159 47 E CA -0.582 55.818 56.400 0.000 0.000 0.905 47 E CB -0.194 29.476 29.700 -0.050 0.000 1.059 47 E HN 0.515 nan 8.360 nan 0.000 0.400 48 H N 5.279 124.340 119.070 -0.016 0.000 3.004 48 H HA 0.105 4.661 4.556 -0.000 0.000 0.316 48 H C 0.480 175.843 175.328 0.059 0.000 1.014 48 H CA 0.492 56.556 56.048 0.027 0.000 1.454 48 H CB 0.341 30.127 29.762 0.039 0.000 1.472 48 H HN 0.508 nan 8.280 nan 0.000 0.571 49 I N 0.720 121.384 120.570 0.155 0.000 3.145 49 I HA 0.440 4.609 4.170 -0.001 0.000 0.313 49 I C -1.249 174.981 176.117 0.188 0.000 1.122 49 I CA -1.469 59.945 61.300 0.191 0.000 0.987 49 I CB 2.285 40.452 38.000 0.278 0.000 1.236 49 I HN 0.243 nan 8.210 nan 0.000 0.453 50 L N 3.645 124.970 121.223 0.170 0.000 2.333 50 L HA 0.668 5.008 4.340 -0.001 0.000 0.280 50 L C -1.586 175.350 176.870 0.111 0.000 1.004 50 L CA -0.261 54.634 54.840 0.093 0.000 0.820 50 L CB 1.573 43.675 42.059 0.071 0.000 1.247 50 L HN 0.622 nan 8.230 nan 0.000 0.416 51 L N 6.363 127.624 121.223 0.063 0.000 2.334 51 L HA 0.707 5.047 4.340 -0.001 0.000 0.276 51 L C -0.707 176.058 176.870 -0.175 0.000 1.014 51 L CA -0.816 54.081 54.840 0.096 0.000 0.815 51 L CB 1.789 44.011 42.059 0.271 0.000 1.268 51 L HN 0.652 nan 8.230 nan 0.000 0.428 52 L N 0.704 121.695 121.223 -0.386 0.000 2.540 52 L HA 1.036 5.376 4.340 -0.001 0.000 0.256 52 L C -0.918 175.368 176.870 -0.973 0.000 1.001 52 L CA -0.187 54.156 54.840 -0.828 0.000 0.843 52 L CB 1.664 43.475 42.059 -0.412 0.000 1.436 52 L HN 0.671 nan 8.230 nan 0.000 0.410 53 G N 0.977 109.002 108.800 -1.291 0.000 2.356 53 G HA2 0.442 4.402 3.960 -0.001 0.000 0.294 53 G HA3 0.442 4.402 3.960 -0.001 0.000 0.294 53 G C -2.079 172.507 174.900 -0.524 0.000 1.423 53 G CA -0.608 44.097 45.100 -0.659 0.000 0.806 53 G HN 0.802 nan 8.290 nan 0.000 0.527 54 Q N -1.360 118.371 119.800 -0.114 0.000 2.378 54 Q HA 0.757 5.096 4.340 -0.001 0.000 0.276 54 Q C -1.002 175.022 176.000 0.039 0.000 1.083 54 Q CA -1.092 54.668 55.803 -0.072 0.000 0.856 54 Q CB 2.984 31.614 28.738 -0.180 0.000 1.383 54 Q HN 0.387 nan 8.270 nan 0.000 0.458 55 V N 1.224 121.074 119.914 -0.107 0.000 2.531 55 V HA 0.423 4.543 4.120 -0.001 0.000 0.301 55 V C -1.480 174.484 176.094 -0.217 0.000 1.034 55 V CA -0.829 61.478 62.300 0.011 0.000 0.865 55 V CB 0.943 32.838 31.823 0.120 0.000 0.995 55 V HN 0.603 nan 8.190 nan 0.000 0.424 56 Y N 2.159 122.503 120.300 0.073 0.000 2.468 56 Y HA 0.585 5.134 4.550 -0.001 0.000 0.342 56 Y C 0.385 176.314 175.900 0.049 0.000 1.021 56 Y CA -1.076 57.057 58.100 0.055 0.000 1.079 56 Y CB 1.469 39.940 38.460 0.019 0.000 1.226 56 Y HN 0.838 nan 8.280 nan 0.000 0.460 57 D N -0.146 120.359 120.400 0.176 0.000 2.478 57 D HA 0.183 4.822 4.640 -0.001 0.000 0.269 57 D C 1.401 177.742 176.300 0.069 0.000 1.232 57 D CA -0.418 53.645 54.000 0.104 0.000 1.059 57 D CB 0.379 41.232 40.800 0.089 0.000 1.104 57 D HN 0.664 nan 8.370 nan 0.000 0.566 58 G N -1.081 107.739 108.800 0.032 0.000 2.559 58 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 58 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 58 G C 0.925 175.796 174.900 -0.047 0.000 1.126 58 G CA 0.152 45.253 45.100 0.003 0.000 0.778 58 G HN 0.451 nan 8.290 nan 0.000 0.543 59 N N 0.076 118.713 118.700 -0.104 0.000 2.236 59 N HA 0.128 4.868 4.740 -0.001 0.000 0.196 59 N C 1.597 176.863 175.510 -0.406 0.000 1.114 59 N CA 0.764 53.660 53.050 -0.256 0.000 0.859 59 N CB 0.646 38.954 38.487 -0.299 0.000 0.982 59 N HN 0.339 nan 8.380 nan 0.000 0.493 60 G N 0.683 109.364 108.800 -0.199 0.000 2.143 60 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.249 60 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.249 60 G C -0.355 174.615 174.900 0.116 0.000 0.981 60 G CA 0.013 45.082 45.100 -0.052 0.000 0.665 60 G HN 0.541 nan 8.290 nan 0.000 0.528 61 H N -0.797 118.386 119.070 0.189 0.000 2.481 61 H HA 0.607 5.162 4.556 -0.001 0.000 0.339 61 H C 0.960 176.345 175.328 0.095 0.000 1.131 61 H CA -0.977 55.156 56.048 0.142 0.000 1.301 61 H CB 1.166 30.976 29.762 0.079 0.000 1.476 61 H HN 0.179 nan 8.280 nan 0.000 0.529 62 L N 2.235 123.533 121.223 0.126 0.000 2.456 62 L HA 0.044 4.384 4.340 -0.001 0.000 0.272 62 L C -0.320 176.551 176.870 0.001 0.000 1.189 62 L CA -0.325 54.448 54.840 -0.111 0.000 0.846 62 L CB 0.584 42.576 42.059 -0.112 0.000 1.111 62 L HN 0.384 nan 8.230 nan 0.000 0.475 63 V N 4.946 124.845 119.914 -0.024 0.000 2.304 63 V HA 0.219 4.338 4.120 -0.001 0.000 0.269 63 V C 0.871 177.024 176.094 0.099 0.000 1.036 63 V CA -0.271 62.064 62.300 0.059 0.000 0.840 63 V CB 0.878 32.740 31.823 0.066 0.000 1.036 63 V HN 0.707 nan 8.190 nan 0.000 0.466 64 R N 2.115 122.697 120.500 0.136 0.000 2.334 64 R HA 0.110 4.450 4.340 -0.001 0.000 0.220 64 R C 0.065 176.587 176.300 0.370 0.000 0.917 64 R CA 0.262 56.495 56.100 0.222 0.000 1.073 64 R CB 0.222 30.657 30.300 0.226 0.000 1.056 64 R HN 0.827 nan 8.270 nan 0.000 0.506 65 D N -0.580 120.017 120.400 0.328 0.000 2.650 65 D HA -0.009 4.631 4.640 -0.001 0.000 0.265 65 D C -0.106 176.411 176.300 0.361 0.000 1.339 65 D CA -0.403 53.869 54.000 0.453 0.000 0.816 65 D CB 0.127 41.081 40.800 0.257 0.000 1.091 65 D HN -0.052 nan 8.370 nan 0.000 0.483 66 S N -0.334 115.560 115.700 0.324 0.000 2.610 66 S HA 0.639 5.108 4.470 -0.001 0.000 0.273 66 S C -0.467 174.339 174.600 0.343 0.000 1.274 66 S CA -0.876 57.485 58.200 0.267 0.000 1.023 66 S CB 1.211 64.520 63.200 0.182 0.000 0.962 66 S HN 0.199 nan 8.310 nan 0.000 0.523 67 F N 1.848 121.881 119.950 0.138 0.000 2.507 67 F HA 0.762 5.288 4.527 -0.001 0.000 0.325 67 F C -1.745 174.140 175.800 0.142 0.000 1.116 67 F CA -1.233 56.839 58.000 0.119 0.000 0.930 67 F CB 1.165 40.183 39.000 0.031 0.000 1.146 67 F HN 0.568 nan 8.300 nan 0.000 0.447 68 L N 4.674 125.448 121.223 -0.748 0.000 2.370 68 L HA 0.581 4.920 4.340 -0.001 0.000 0.266 68 L C -1.054 175.340 176.870 -0.794 0.000 1.002 68 L CA -0.526 53.950 54.840 -0.608 0.000 0.818 68 L CB 2.350 44.017 42.059 -0.652 0.000 1.325 68 L HN 0.567 nan 8.230 nan 0.000 0.418 69 E N 1.156 121.109 120.200 -0.411 0.000 2.272 69 E HA 0.690 5.040 4.350 -0.001 0.000 0.269 69 E C -1.417 175.057 176.600 -0.210 0.000 0.877 69 E CA -0.849 55.339 56.400 -0.352 0.000 0.755 69 E CB 3.124 32.792 29.700 -0.054 0.000 1.192 69 E HN 0.389 nan 8.360 nan 0.000 0.422 70 V N -0.465 119.271 119.914 -0.297 0.000 2.823 70 V HA 0.680 4.799 4.120 -0.001 0.000 0.312 70 V C -1.214 174.977 176.094 0.161 0.000 1.072 70 V CA -0.755 61.497 62.300 -0.080 0.000 0.937 70 V CB 2.192 33.912 31.823 -0.172 0.000 1.013 70 V HN 0.840 nan 8.190 nan 0.000 0.430 71 W N 5.705 127.049 121.300 0.073 0.000 2.968 71 W HA 0.668 5.328 4.660 -0.000 0.000 0.337 71 W C -1.365 175.289 176.519 0.225 0.000 1.060 71 W CA -0.440 57.036 57.345 0.218 0.000 1.240 71 W CB 2.037 31.658 29.460 0.268 0.000 1.370 71 W HN 1.046 nan 8.180 nan 0.000 0.459 72 Q N 3.825 123.558 119.800 -0.111 0.000 2.482 72 Q HA 0.768 5.107 4.340 -0.001 0.000 0.286 72 Q C -1.535 174.072 176.000 -0.656 0.000 1.007 72 Q CA -0.931 54.709 55.803 -0.272 0.000 0.801 72 Q CB 1.979 30.637 28.738 -0.133 0.000 1.455 72 Q HN 0.365 nan 8.270 nan 0.000 0.398 73 A N 1.251 123.482 122.820 -0.983 0.000 2.287 73 A HA 0.486 4.806 4.320 -0.001 0.000 0.273 73 A C -0.364 176.927 177.584 -0.489 0.000 1.091 73 A CA 0.024 51.429 52.037 -1.054 0.000 0.817 73 A CB 0.156 18.529 19.000 -1.046 0.000 1.069 73 A HN 0.879 nan 8.150 nan 0.000 0.492 74 D N -0.048 120.062 120.400 -0.484 0.000 2.414 74 D HA 0.376 5.016 4.640 -0.001 0.000 0.259 74 D C 1.047 176.979 176.300 -0.613 0.000 1.269 74 D CA 0.158 53.629 54.000 -0.881 0.000 1.028 74 D CB 0.372 40.723 40.800 -0.748 0.000 1.093 74 D HN 0.463 nan 8.370 nan 0.000 0.545 75 A N -0.254 122.202 122.820 -0.607 0.000 2.178 75 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 75 A C 1.401 178.810 177.584 -0.291 0.000 1.157 75 A CA 0.922 52.720 52.037 -0.398 0.000 0.689 75 A CB -0.720 18.067 19.000 -0.354 0.000 0.787 75 A HN 0.527 nan 8.150 nan 0.000 0.465 76 N N -0.671 117.862 118.700 -0.279 0.000 2.280 76 N HA 0.165 4.905 4.740 -0.001 0.000 0.192 76 N C 0.947 176.344 175.510 -0.188 0.000 1.109 76 N CA 0.896 53.828 53.050 -0.197 0.000 0.855 76 N CB 0.397 38.789 38.487 -0.158 0.000 0.974 76 N HN 0.583 nan 8.380 nan 0.000 0.482 77 G N 1.113 109.762 108.800 -0.252 0.000 2.212 77 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.255 77 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.255 77 G C -0.380 174.369 174.900 -0.252 0.000 1.062 77 G CA -0.151 44.798 45.100 -0.252 0.000 0.815 77 G HN 0.377 nan 8.290 nan 0.000 0.497 78 E N -0.933 119.083 120.200 -0.306 0.000 2.222 78 E HA 0.512 4.861 4.350 -0.001 0.000 0.267 78 E C -0.910 175.497 176.600 -0.322 0.000 0.884 78 E CA -0.952 55.314 56.400 -0.224 0.000 0.764 78 E CB 1.352 30.986 29.700 -0.111 0.000 1.169 78 E HN 0.235 nan 8.360 nan 0.000 0.413 79 Y N 1.864 122.095 120.300 -0.115 0.000 2.365 79 Y HA 0.103 4.653 4.550 -0.000 0.000 0.340 79 Y C 0.243 176.116 175.900 -0.044 0.000 1.016 79 Y CA -0.377 57.601 58.100 -0.203 0.000 1.196 79 Y CB 0.957 39.309 38.460 -0.180 0.000 1.167 79 Y HN 0.220 nan 8.280 nan 0.000 0.509 80 Q N 4.143 123.990 119.800 0.078 0.000 2.563 80 Q HA 0.075 4.415 4.340 -0.001 0.000 0.232 80 Q C 0.410 176.586 176.000 0.293 0.000 1.106 80 Q CA -0.229 55.672 55.803 0.163 0.000 0.913 80 Q CB 0.699 29.530 28.738 0.156 0.000 1.175 80 Q HN 0.845 nan 8.270 nan 0.000 0.540 81 D N 0.301 120.939 120.400 0.396 0.000 2.234 81 D HA -0.082 4.558 4.640 -0.001 0.000 0.205 81 D C 0.233 176.714 176.300 0.302 0.000 0.962 81 D CA 0.176 54.472 54.000 0.492 0.000 0.855 81 D CB 0.268 41.316 40.800 0.414 0.000 0.951 81 D HN 0.266 nan 8.370 nan 0.000 0.500 82 A N 0.728 123.674 122.820 0.210 0.000 2.544 82 A HA 0.165 4.485 4.320 -0.001 0.000 0.301 82 A C -0.790 176.896 177.584 0.169 0.000 1.368 82 A CA -0.437 51.694 52.037 0.158 0.000 1.045 82 A CB -1.070 17.994 19.000 0.106 0.000 1.129 82 A HN 0.299 nan 8.150 nan 0.000 0.540 83 Y N 3.561 123.918 120.300 0.095 0.000 2.377 83 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 83 Y C 0.133 176.078 175.900 0.074 0.000 1.108 83 Y CA 0.470 58.629 58.100 0.099 0.000 1.308 83 Y CB 0.497 39.020 38.460 0.105 0.000 1.216 83 Y HN 0.717 nan 8.280 nan 0.000 0.518 84 N N 5.505 124.004 118.700 -0.333 0.000 2.452 84 N HA 0.126 4.866 4.740 -0.001 0.000 0.277 84 N C -0.296 175.058 175.510 -0.260 0.000 1.078 84 N CA -0.523 52.441 53.050 -0.143 0.000 0.947 84 N CB 1.157 39.617 38.487 -0.044 0.000 1.655 84 N HN 0.819 nan 8.380 nan 0.000 0.490 85 L N 1.729 122.896 121.223 -0.094 0.000 2.353 85 L HA -0.034 4.306 4.340 -0.001 0.000 0.220 85 L C 1.474 178.321 176.870 -0.038 0.000 1.133 85 L CA 1.078 55.890 54.840 -0.047 0.000 0.798 85 L CB 0.042 42.142 42.059 0.067 0.000 0.922 85 L HN 0.630 nan 8.230 nan 0.000 0.445 86 E N -0.422 119.757 120.200 -0.034 0.000 2.230 86 E HA -0.032 4.318 4.350 -0.001 0.000 0.192 86 E C 0.359 176.946 176.600 -0.021 0.000 0.987 86 E CA -0.186 56.206 56.400 -0.014 0.000 0.841 86 E CB 0.204 29.905 29.700 0.000 0.000 0.783 86 E HN 0.493 nan 8.360 nan 0.000 0.481 87 N N 0.673 119.342 118.700 -0.052 0.000 2.374 87 N HA -0.052 4.688 4.740 -0.001 0.000 0.241 87 N C 0.546 176.052 175.510 -0.006 0.000 1.262 87 N CA 0.398 53.429 53.050 -0.031 0.000 0.880 87 N CB 0.723 39.175 38.487 -0.059 0.000 1.105 87 N HN 0.043 nan 8.380 nan 0.000 0.438 88 A N 0.728 123.575 122.820 0.044 0.000 2.016 88 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 88 A C 0.311 177.988 177.584 0.154 0.000 1.162 88 A CA 0.912 53.001 52.037 0.086 0.000 0.662 88 A CB -0.146 18.908 19.000 0.090 0.000 0.812 88 A HN 0.568 nan 8.150 nan 0.000 0.450 89 F N -0.127 119.795 119.950 -0.046 0.000 2.581 89 F HA 0.542 5.068 4.527 -0.000 0.000 0.311 89 F C -1.565 174.191 175.800 -0.073 0.000 1.113 89 F CA -1.428 56.534 58.000 -0.064 0.000 0.935 89 F CB 1.526 40.474 39.000 -0.087 0.000 1.232 89 F HN -0.052 nan 8.300 nan 0.000 0.445 90 N N 3.136 121.265 118.700 -0.952 0.000 2.296 90 N HA 0.214 4.954 4.740 -0.001 0.000 0.294 90 N C -0.112 174.813 175.510 -0.976 0.000 1.033 90 N CA -0.409 52.243 53.050 -0.664 0.000 0.839 90 N CB 2.227 40.447 38.487 -0.445 0.000 1.395 90 N HN 0.568 nan 8.380 nan 0.000 0.479 91 S N 0.632 116.080 115.700 -0.420 0.000 2.447 91 S HA 0.017 4.487 4.470 -0.001 0.000 0.233 91 S C 0.359 175.051 174.600 0.154 0.000 1.006 91 S CA 0.705 58.748 58.200 -0.263 0.000 0.957 91 S CB -0.064 62.873 63.200 -0.438 0.000 0.773 91 S HN 0.542 nan 8.310 nan 0.000 0.507 92 F N 0.773 120.909 119.950 0.311 0.000 2.458 92 F HA 0.675 5.202 4.527 -0.001 0.000 0.330 92 F C 0.278 176.223 175.800 0.242 0.000 1.082 92 F CA -0.334 57.910 58.000 0.406 0.000 0.995 92 F CB 1.382 40.648 39.000 0.442 0.000 1.170 92 F HN 0.023 nan 8.300 nan 0.000 0.478 93 G N 4.261 112.640 108.800 -0.701 0.000 2.623 93 G HA2 0.616 4.575 3.960 -0.001 0.000 0.290 93 G HA3 0.616 4.575 3.960 -0.001 0.000 0.290 93 G C -2.007 172.406 174.900 -0.811 0.000 1.437 93 G CA -1.133 43.638 45.100 -0.547 0.000 0.798 93 G HN 0.701 nan 8.290 nan 0.000 0.488 94 R N -0.610 119.579 120.500 -0.517 0.000 2.744 94 R HA 0.811 5.151 4.340 -0.001 0.000 0.279 94 R C -1.156 174.669 176.300 -0.792 0.000 0.977 94 R CA -0.736 55.067 56.100 -0.494 0.000 0.906 94 R CB 2.588 32.898 30.300 0.016 0.000 1.197 94 R HN 0.588 nan 8.270 nan 0.000 0.463 95 T N -0.062 114.044 114.554 -0.747 0.000 2.792 95 T HA 0.818 5.167 4.350 -0.001 0.000 0.303 95 T C -1.833 172.724 174.700 -0.238 0.000 1.310 95 T CA -0.407 61.243 62.100 -0.751 0.000 1.007 95 T CB 1.899 70.462 68.868 -0.509 0.000 1.335 95 T HN 0.722 nan 8.240 nan 0.000 0.504 96 A N 1.133 124.019 122.820 0.109 0.000 2.606 96 A HA 0.787 5.107 4.320 -0.001 0.000 0.293 96 A C -0.233 177.553 177.584 0.337 0.000 1.082 96 A CA -0.510 51.744 52.037 0.361 0.000 0.685 96 A CB 1.200 20.633 19.000 0.723 0.000 1.284 96 A HN 1.063 nan 8.150 nan 0.000 0.408 97 T N -0.456 114.293 114.554 0.325 0.000 2.909 97 T HA 0.588 4.938 4.350 -0.001 0.000 0.286 97 T C 0.465 175.219 174.700 0.091 0.000 1.002 97 T CA 0.253 62.504 62.100 0.251 0.000 1.074 97 T CB 0.790 69.818 68.868 0.267 0.000 0.984 97 T HN 1.527 nan 8.240 nan 0.000 0.495 98 T N 0.868 115.436 114.554 0.024 0.000 2.888 98 T HA 0.181 4.530 4.350 -0.001 0.000 0.301 98 T C 0.577 175.279 174.700 0.003 0.000 1.001 98 T CA -0.678 61.361 62.100 -0.101 0.000 1.147 98 T CB -0.198 68.646 68.868 -0.040 0.000 0.931 98 T HN 0.434 nan 8.240 nan 0.000 0.541 99 F N 1.271 121.240 119.950 0.031 0.000 2.722 99 F HA 0.083 4.609 4.527 -0.001 0.000 0.298 99 F C 1.403 177.217 175.800 0.022 0.000 1.175 99 F CA -0.529 57.484 58.000 0.022 0.000 1.462 99 F CB -0.944 38.058 39.000 0.003 0.000 1.111 99 F HN 0.620 nan 8.300 nan 0.000 0.592 100 D N 0.219 120.697 120.400 0.130 0.000 2.733 100 D HA 0.239 4.878 4.640 -0.001 0.000 0.239 100 D C 2.114 178.452 176.300 0.063 0.000 1.225 100 D CA 0.263 54.315 54.000 0.086 0.000 1.168 100 D CB -0.813 40.021 40.800 0.056 0.000 1.110 100 D HN -0.031 nan 8.370 nan 0.000 0.440 101 A N -0.206 122.638 122.820 0.039 0.000 2.054 101 A HA 0.055 4.375 4.320 -0.001 0.000 0.223 101 A C 1.720 179.314 177.584 0.016 0.000 1.169 101 A CA 2.550 54.602 52.037 0.025 0.000 0.655 101 A CB -1.540 17.468 19.000 0.013 0.000 0.812 101 A HN 1.209 nan 8.150 nan 0.000 0.462 102 G N -0.902 107.915 108.800 0.029 0.000 2.353 102 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.294 102 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.294 102 G C -0.293 174.613 174.900 0.010 0.000 1.077 102 G CA 0.568 45.690 45.100 0.037 0.000 1.098 102 G HN 0.901 nan 8.290 nan 0.000 0.511 103 E N 0.056 120.259 120.200 0.004 0.000 2.248 103 E HA 0.613 4.963 4.350 -0.001 0.000 0.267 103 E C 0.636 177.235 176.600 -0.001 0.000 0.877 103 E CA -1.396 54.961 56.400 -0.071 0.000 0.759 103 E CB 1.441 31.070 29.700 -0.118 0.000 1.182 103 E HN 0.462 nan 8.360 nan 0.000 0.418 104 W N 2.620 123.923 121.300 0.006 0.000 2.497 104 W HA 0.698 5.358 4.660 -0.000 0.000 0.359 104 W C -0.861 175.632 176.519 -0.043 0.000 1.131 104 W CA -0.806 56.529 57.345 -0.016 0.000 1.280 104 W CB 0.744 30.186 29.460 -0.029 0.000 1.319 104 W HN 0.543 nan 8.180 nan 0.000 0.626 105 T N -0.235 114.466 114.554 0.246 0.000 2.900 105 T HA 0.679 5.029 4.350 -0.001 0.000 0.303 105 T C -1.779 172.953 174.700 0.053 0.000 1.142 105 T CA -0.791 61.329 62.100 0.033 0.000 1.007 105 T CB 2.207 71.012 68.868 -0.106 0.000 1.156 105 T HN 0.527 nan 8.240 nan 0.000 0.490 106 L N 1.404 122.577 121.223 -0.083 0.000 2.472 106 L HA 0.566 4.906 4.340 -0.001 0.000 0.260 106 L C -1.481 175.199 176.870 -0.317 0.000 0.963 106 L CA -0.461 54.298 54.840 -0.135 0.000 0.829 106 L CB 2.151 44.264 42.059 0.091 0.000 1.348 106 L HN 0.892 nan 8.230 nan 0.000 0.408 107 H N 2.971 122.075 119.070 0.056 0.000 2.587 107 H HA 0.645 5.201 4.556 -0.001 0.000 0.325 107 H C -0.617 174.758 175.328 0.079 0.000 1.012 107 H CA -0.280 55.819 56.048 0.084 0.000 1.213 107 H CB 1.993 31.808 29.762 0.088 0.000 1.431 107 H HN 0.672 nan 8.280 nan 0.000 0.492 108 T N 1.433 116.086 114.554 0.165 0.000 2.606 108 T HA 0.458 4.808 4.350 -0.001 0.000 0.289 108 T C -1.126 173.586 174.700 0.020 0.000 1.113 108 T CA -0.307 61.873 62.100 0.134 0.000 1.106 108 T CB 1.066 70.017 68.868 0.138 0.000 1.611 108 T HN 0.382 nan 8.240 nan 0.000 0.471 109 V N 0.588 120.482 119.914 -0.033 0.000 2.914 109 V HA 0.804 4.924 4.120 -0.001 0.000 0.314 109 V C -0.453 175.532 176.094 -0.183 0.000 1.084 109 V CA -1.037 61.131 62.300 -0.221 0.000 0.963 109 V CB 1.541 33.090 31.823 -0.456 0.000 1.025 109 V HN 1.007 nan 8.190 nan 0.000 0.432 110 K N 4.457 124.703 120.400 -0.256 0.000 2.379 110 K HA 0.413 4.733 4.320 -0.001 0.000 0.284 110 K C -2.368 174.010 176.600 -0.369 0.000 1.044 110 K CA -1.268 54.771 56.287 -0.414 0.000 0.974 110 K CB 0.717 32.893 32.500 -0.541 0.000 0.962 110 K HN 0.701 nan 8.250 nan 0.000 0.474 111 P HA 0.104 nan 4.420 nan 0.000 0.275 111 P C -0.227 176.893 177.300 -0.300 0.000 1.228 111 P CA -0.366 62.547 63.100 -0.312 0.000 0.786 111 P CB 1.151 32.682 31.700 -0.281 0.000 0.927 112 G N 1.173 109.787 108.800 -0.310 0.000 2.580 112 G HA2 0.385 4.345 3.960 -0.001 0.000 0.278 112 G HA3 0.385 4.345 3.960 -0.001 0.000 0.278 112 G C -0.545 174.232 174.900 -0.205 0.000 1.212 112 G CA -0.586 44.372 45.100 -0.236 0.000 0.939 112 G HN 0.361 nan 8.290 nan 0.000 0.513 113 V N 0.059 119.894 119.914 -0.131 0.000 2.614 113 V HA 0.397 4.517 4.120 -0.001 0.000 0.291 113 V C 0.636 176.692 176.094 -0.064 0.000 1.049 113 V CA -0.244 62.014 62.300 -0.070 0.000 1.038 113 V CB 0.940 32.747 31.823 -0.026 0.000 0.980 113 V HN 0.729 nan 8.190 nan 0.000 0.481 114 V N 2.254 122.161 119.914 -0.012 0.000 2.914 114 V HA 0.730 4.850 4.120 -0.001 0.000 0.314 114 V C -0.482 175.653 176.094 0.068 0.000 1.084 114 V CA -1.053 61.266 62.300 0.032 0.000 0.963 114 V CB 2.253 34.121 31.823 0.075 0.000 1.025 114 V HN 0.707 nan 8.190 nan 0.000 0.432 115 N N 3.037 121.771 118.700 0.056 0.000 2.487 115 N HA 0.427 5.167 4.740 -0.001 0.000 0.292 115 N C -0.244 175.293 175.510 0.044 0.000 1.108 115 N CA -0.382 52.695 53.050 0.044 0.000 0.956 115 N CB 1.160 39.664 38.487 0.028 0.000 1.176 115 N HN 1.051 nan 8.380 nan 0.000 0.484 116 N N -0.166 118.550 118.700 0.027 0.000 2.366 116 N HA 0.231 4.971 4.740 -0.001 0.000 0.277 116 N C 0.768 176.280 175.510 0.003 0.000 1.275 116 N CA -0.289 52.764 53.050 0.006 0.000 0.964 116 N CB -0.087 38.393 38.487 -0.012 0.000 1.167 116 N HN 0.403 nan 8.380 nan 0.000 0.568 117 A N -0.318 122.497 122.820 -0.008 0.000 1.940 117 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 117 A C 2.073 179.658 177.584 0.001 0.000 1.176 117 A CA 2.333 54.367 52.037 -0.004 0.000 0.631 117 A CB -1.521 17.474 19.000 -0.009 0.000 0.814 117 A HN 0.909 nan 8.150 nan 0.000 0.446 118 A N -2.080 120.740 122.820 -0.000 0.000 2.209 118 A HA 0.371 4.690 4.320 -0.001 0.000 0.212 118 A C 1.862 179.449 177.584 0.005 0.000 1.158 118 A CA 1.372 53.410 52.037 0.002 0.000 0.742 118 A CB -0.910 18.090 19.000 0.001 0.000 0.790 118 A HN 1.962 nan 8.150 nan 0.000 0.472 119 G N -2.176 106.628 108.800 0.008 0.000 2.159 119 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.227 119 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.227 119 G C 0.064 174.970 174.900 0.011 0.000 0.986 119 G CA 0.022 45.128 45.100 0.010 0.000 0.651 119 G HN 0.823 nan 8.290 nan 0.000 0.523 120 V N 2.738 122.659 119.914 0.012 0.000 2.439 120 V HA 0.513 4.632 4.120 -0.001 0.000 0.282 120 V C -1.389 174.719 176.094 0.023 0.000 1.039 120 V CA -1.656 60.653 62.300 0.014 0.000 0.913 120 V CB 1.601 33.430 31.823 0.010 0.000 0.983 120 V HN 0.217 nan 8.190 nan 0.000 0.460 121 P HA 0.211 nan 4.420 nan 0.000 0.271 121 P C -0.699 176.637 177.300 0.060 0.000 1.216 121 P CA -0.107 63.017 63.100 0.041 0.000 0.771 121 P CB 0.790 32.509 31.700 0.031 0.000 0.864 122 M N 1.987 121.644 119.600 0.094 0.000 2.444 122 M HA 0.495 4.975 4.480 -0.001 0.000 0.319 122 M C 0.736 177.159 176.300 0.206 0.000 1.183 122 M CA -0.816 54.569 55.300 0.143 0.000 1.032 122 M CB 1.599 34.289 32.600 0.151 0.000 1.569 122 M HN 0.326 nan 8.290 nan 0.000 0.468 123 A N 2.287 125.288 122.820 0.302 0.000 2.386 123 A HA 0.477 4.796 4.320 -0.001 0.000 0.248 123 A C -2.453 175.329 177.584 0.330 0.000 1.082 123 A CA -1.288 50.947 52.037 0.329 0.000 0.789 123 A CB -0.716 18.534 19.000 0.416 0.000 1.025 123 A HN 0.443 nan 8.150 nan 0.000 0.490 124 P HA 0.082 nan 4.420 nan 0.000 0.261 124 P C -0.583 176.764 177.300 0.079 0.000 1.173 124 P CA 1.117 64.275 63.100 0.096 0.000 0.760 124 P CB 0.175 31.930 31.700 0.092 0.000 0.783 125 H N 1.496 120.468 119.070 -0.162 0.000 3.042 125 H HA 0.508 5.063 4.556 -0.001 0.000 0.346 125 H C -1.454 173.704 175.328 -0.284 0.000 1.294 125 H CA -0.991 54.759 56.048 -0.497 0.000 1.141 125 H CB 0.761 29.956 29.762 -0.944 0.000 1.872 125 H HN 0.164 nan 8.280 nan 0.000 0.541 126 I N 2.346 122.761 120.570 -0.259 0.000 2.389 126 I HA 0.160 4.330 4.170 -0.001 0.000 0.288 126 I C -0.400 175.697 176.117 -0.033 0.000 0.999 126 I CA -0.820 60.395 61.300 -0.143 0.000 1.129 126 I CB 1.597 39.495 38.000 -0.169 0.000 1.288 126 I HN 0.386 nan 8.210 nan 0.000 0.444 127 N N 7.628 126.401 118.700 0.121 0.000 2.514 127 N HA 0.500 5.240 4.740 -0.001 0.000 0.277 127 N C -0.674 174.945 175.510 0.182 0.000 1.126 127 N CA -0.003 53.170 53.050 0.206 0.000 0.978 127 N CB 2.048 40.721 38.487 0.311 0.000 1.106 127 N HN 0.445 nan 8.380 nan 0.000 0.461 128 I N 0.751 121.441 120.570 0.200 0.000 2.545 128 I HA 0.217 4.387 4.170 -0.001 0.000 0.292 128 I C -0.312 175.931 176.117 0.210 0.000 1.040 128 I CA -0.609 60.772 61.300 0.136 0.000 1.068 128 I CB 1.971 40.014 38.000 0.072 0.000 1.251 128 I HN 0.236 nan 8.210 nan 0.000 0.424 129 S N 5.970 121.741 115.700 0.117 0.000 2.519 129 S HA 0.596 5.066 4.470 -0.001 0.000 0.309 129 S C -0.837 173.652 174.600 -0.185 0.000 1.100 129 S CA -0.480 57.720 58.200 -0.001 0.000 1.059 129 S CB 1.850 65.113 63.200 0.105 0.000 1.008 129 S HN 0.417 nan 8.310 nan 0.000 0.478 130 L N 3.940 124.945 121.223 -0.362 0.000 2.322 130 L HA 0.792 5.132 4.340 -0.001 0.000 0.281 130 L C -1.807 174.777 176.870 -0.477 0.000 1.014 130 L CA -0.196 54.483 54.840 -0.269 0.000 0.815 130 L CB 0.412 42.399 42.059 -0.120 0.000 1.247 130 L HN 0.540 nan 8.230 nan 0.000 0.421 131 F N 4.140 124.116 119.950 0.042 0.000 2.577 131 F HA 0.950 5.477 4.527 -0.001 0.000 0.318 131 F C 0.257 176.108 175.800 0.084 0.000 1.065 131 F CA -0.085 57.971 58.000 0.092 0.000 0.929 131 F CB 2.162 41.297 39.000 0.225 0.000 1.237 131 F HN 0.777 nan 8.300 nan 0.000 0.468 132 A N 1.554 124.505 122.820 0.219 0.000 2.522 132 A HA 0.529 4.849 4.320 -0.001 0.000 0.294 132 A C -1.151 176.470 177.584 0.062 0.000 1.001 132 A CA -1.216 50.900 52.037 0.131 0.000 0.642 132 A CB 1.003 20.073 19.000 0.117 0.000 1.326 132 A HN 0.903 nan 8.150 nan 0.000 0.435 133 R N 0.512 121.025 120.500 0.022 0.000 2.623 133 R HA 0.438 4.777 4.340 -0.001 0.000 0.271 133 R C 0.953 177.250 176.300 -0.005 0.000 1.043 133 R CA 1.104 57.194 56.100 -0.015 0.000 1.083 133 R CB 0.241 30.504 30.300 -0.061 0.000 0.974 133 R HN 2.609 nan 8.270 nan 0.000 0.436 134 G N 2.784 111.576 108.800 -0.013 0.000 2.225 134 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.254 134 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.254 134 G C 0.148 175.034 174.900 -0.024 0.000 0.988 134 G CA 0.225 45.316 45.100 -0.014 0.000 0.625 134 G HN 0.598 nan 8.290 nan 0.000 0.527 135 I N 2.014 122.571 120.570 -0.021 0.000 2.337 135 I HA 0.247 4.417 4.170 -0.001 0.000 0.285 135 I C 0.987 177.086 176.117 -0.029 0.000 1.041 135 I CA -0.955 60.315 61.300 -0.051 0.000 1.199 135 I CB 1.117 39.072 38.000 -0.076 0.000 1.370 135 I HN -0.054 nan 8.210 nan 0.000 0.470 136 N N 5.230 123.903 118.700 -0.044 0.000 2.142 136 N HA -0.006 4.734 4.740 -0.001 0.000 0.186 136 N C 0.362 175.862 175.510 -0.017 0.000 1.023 136 N CA 1.378 54.412 53.050 -0.026 0.000 0.852 136 N CB 0.546 39.013 38.487 -0.033 0.000 0.998 136 N HN 0.552 nan 8.380 nan 0.000 0.424 137 I N 1.504 122.029 120.570 -0.075 0.000 2.533 137 I HA 0.098 4.268 4.170 -0.001 0.000 0.290 137 I C -0.289 175.668 176.117 -0.266 0.000 1.056 137 I CA -0.906 60.325 61.300 -0.115 0.000 1.057 137 I CB 1.422 39.328 38.000 -0.157 0.000 1.240 137 I HN 0.130 nan 8.210 nan 0.000 0.423 138 H N 6.724 125.591 119.070 -0.339 0.000 2.852 138 H HA 0.219 4.775 4.556 -0.001 0.000 0.362 138 H C -1.292 173.632 175.328 -0.673 0.000 1.122 138 H CA -0.291 55.360 56.048 -0.662 0.000 1.419 138 H CB 0.513 29.465 29.762 -1.349 0.000 1.401 138 H HN 0.508 nan 8.280 nan 0.000 0.609 139 L N 3.398 124.219 121.223 -0.669 0.000 2.295 139 L HA 0.220 4.560 4.340 -0.001 0.000 0.285 139 L C 0.369 177.004 176.870 -0.391 0.000 1.035 139 L CA -0.614 53.842 54.840 -0.639 0.000 0.806 139 L CB 0.887 42.400 42.059 -0.910 0.000 1.214 139 L HN 0.564 nan 8.230 nan 0.000 0.426 140 H N 1.551 120.624 119.070 0.005 0.000 2.458 140 H HA 0.516 5.072 4.556 -0.001 0.000 0.330 140 H C -0.323 175.309 175.328 0.508 0.000 1.111 140 H CA -0.172 56.040 56.048 0.273 0.000 1.245 140 H CB 2.264 32.239 29.762 0.355 0.000 1.456 140 H HN 0.514 nan 8.280 nan 0.000 0.488 141 T N 1.985 116.931 114.554 0.653 0.000 2.739 141 T HA 0.480 4.829 4.350 -0.001 0.000 0.303 141 T C -1.029 173.976 174.700 0.508 0.000 1.389 141 T CA -0.790 61.663 62.100 0.589 0.000 1.001 141 T CB 1.774 70.895 68.868 0.423 0.000 1.436 141 T HN 0.618 nan 8.240 nan 0.000 0.500 142 R N 0.860 121.628 120.500 0.446 0.000 2.744 142 R HA 0.646 4.985 4.340 -0.001 0.000 0.279 142 R C -1.329 174.908 176.300 -0.105 0.000 0.977 142 R CA -0.895 55.303 56.100 0.163 0.000 0.906 142 R CB 2.199 32.590 30.300 0.151 0.000 1.197 142 R HN 0.530 nan 8.270 nan 0.000 0.463 143 L N 2.675 123.626 121.223 -0.453 0.000 2.305 143 L HA 0.497 4.836 4.340 -0.001 0.000 0.284 143 L C -1.469 174.939 176.870 -0.770 0.000 1.013 143 L CA -0.561 53.758 54.840 -0.869 0.000 0.819 143 L CB 0.634 42.061 42.059 -1.053 0.000 1.227 143 L HN 0.541 nan 8.230 nan 0.000 0.417 144 Y N 3.504 123.467 120.300 -0.563 0.000 2.567 144 Y HA 0.537 5.087 4.550 -0.001 0.000 0.333 144 Y C -0.597 174.918 175.900 -0.642 0.000 1.106 144 Y CA -0.361 57.452 58.100 -0.478 0.000 1.157 144 Y CB 1.624 40.003 38.460 -0.134 0.000 1.277 144 Y HN 0.353 nan 8.280 nan 0.000 0.490 145 F N 0.891 120.861 119.950 0.034 0.000 2.436 145 F HA 0.214 4.740 4.527 -0.000 0.000 0.340 145 F C 0.953 176.818 175.800 0.109 0.000 1.113 145 F CA -1.162 56.800 58.000 -0.064 0.000 1.022 145 F CB 1.019 39.847 39.000 -0.285 0.000 1.128 145 F HN 0.549 nan 8.300 nan 0.000 0.466 146 D N 0.186 120.789 120.400 0.338 0.000 2.310 146 D HA -0.192 4.448 4.640 -0.001 0.000 0.212 146 D C 0.925 177.358 176.300 0.222 0.000 0.965 146 D CA 1.002 55.148 54.000 0.244 0.000 0.879 146 D CB -0.517 40.408 40.800 0.208 0.000 0.921 146 D HN 0.586 nan 8.370 nan 0.000 0.510 147 D N -0.190 120.382 120.400 0.286 0.000 2.328 147 D HA -0.062 4.577 4.640 -0.001 0.000 0.226 147 D C 0.414 176.805 176.300 0.151 0.000 1.066 147 D CA 0.060 54.179 54.000 0.199 0.000 0.861 147 D CB -0.205 40.721 40.800 0.210 0.000 0.912 147 D HN 0.138 nan 8.370 nan 0.000 0.521 148 E N 0.083 120.387 120.200 0.173 0.000 2.869 148 E HA 0.305 4.654 4.350 -0.001 0.000 0.207 148 E C 1.225 177.894 176.600 0.115 0.000 0.986 148 E CA -0.175 56.306 56.400 0.136 0.000 1.131 148 E CB 0.950 30.757 29.700 0.178 0.000 1.098 148 E HN 0.292 nan 8.360 nan 0.000 0.459 149 A N 0.945 123.822 122.820 0.095 0.000 1.940 149 A HA -0.332 3.987 4.320 -0.001 0.000 0.221 149 A C 2.137 179.749 177.584 0.046 0.000 1.190 149 A CA 1.743 53.819 52.037 0.064 0.000 0.647 149 A CB -0.292 18.740 19.000 0.054 0.000 0.821 149 A HN 0.276 nan 8.150 nan 0.000 0.457 150 Q N -1.078 118.749 119.800 0.045 0.000 2.002 150 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 150 Q C 2.542 178.564 176.000 0.036 0.000 0.988 150 Q CA 1.649 57.472 55.803 0.033 0.000 0.843 150 Q CB -0.397 28.358 28.738 0.028 0.000 0.908 150 Q HN 0.711 nan 8.270 nan 0.000 0.420 151 A N 1.391 124.243 122.820 0.054 0.000 1.902 151 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 151 A C 1.737 179.362 177.584 0.068 0.000 1.181 151 A CA 1.628 53.705 52.037 0.067 0.000 0.623 151 A CB -0.601 18.454 19.000 0.091 0.000 0.818 151 A HN 0.326 nan 8.150 nan 0.000 0.443 152 N N 0.766 119.508 118.700 0.070 0.000 2.205 152 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 152 N C 1.671 177.152 175.510 -0.048 0.000 1.015 152 N CA 1.536 54.584 53.050 -0.002 0.000 0.862 152 N CB -0.588 37.887 38.487 -0.020 0.000 0.986 152 N HN 0.497 nan 8.380 nan 0.000 0.429 153 A N 0.575 123.387 122.820 -0.014 0.000 2.121 153 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 153 A C 1.763 179.338 177.584 -0.016 0.000 1.154 153 A CA 1.068 53.093 52.037 -0.019 0.000 0.679 153 A CB 0.012 19.010 19.000 -0.004 0.000 0.795 153 A HN 0.164 nan 8.150 nan 0.000 0.458 154 K N -1.414 118.984 120.400 -0.004 0.000 2.374 154 K HA 0.133 4.453 4.320 -0.001 0.000 0.202 154 K C -0.109 176.495 176.600 0.006 0.000 1.040 154 K CA -0.243 56.046 56.287 0.003 0.000 1.085 154 K CB 0.114 32.621 32.500 0.013 0.000 0.873 154 K HN 0.391 nan 8.250 nan 0.000 0.539 155 C N 3.664 122.964 119.300 -0.001 0.000 2.634 155 C HA 0.092 4.552 4.460 -0.001 0.000 0.418 155 C C -0.971 174.012 174.990 -0.012 0.000 1.373 155 C CA -1.567 57.458 59.018 0.012 0.000 1.756 155 C CB 0.467 28.210 27.740 0.005 0.000 2.589 155 C HN 0.292 nan 8.230 nan 0.000 0.602 156 P HA -0.072 nan 4.420 nan 0.000 0.221 156 P C 1.493 178.778 177.300 -0.024 0.000 1.150 156 P CA 1.212 64.304 63.100 -0.012 0.000 0.800 156 P CB 0.003 31.697 31.700 -0.010 0.000 0.787 157 V N -0.212 119.679 119.914 -0.039 0.000 2.302 157 V HA -0.158 3.962 4.120 -0.001 0.000 0.243 157 V C 2.517 178.603 176.094 -0.013 0.000 1.036 157 V CA 1.261 63.523 62.300 -0.064 0.000 1.020 157 V CB -1.256 30.470 31.823 -0.161 0.000 0.657 157 V HN -0.008 nan 8.190 nan 0.000 0.453 158 L N 0.787 121.969 121.223 -0.068 0.000 2.079 158 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 158 L C 2.112 178.957 176.870 -0.042 0.000 1.081 158 L CA 1.751 56.523 54.840 -0.114 0.000 0.752 158 L CB -1.104 40.748 42.059 -0.346 0.000 0.896 158 L HN 0.345 nan 8.230 nan 0.000 0.433 159 N N -0.780 117.898 118.700 -0.036 0.000 2.573 159 N HA -0.086 4.654 4.740 -0.001 0.000 0.187 159 N C 1.671 177.185 175.510 0.007 0.000 1.107 159 N CA 0.660 53.700 53.050 -0.016 0.000 0.918 159 N CB 0.004 38.481 38.487 -0.016 0.000 0.966 159 N HN 0.393 nan 8.380 nan 0.000 0.448 160 L N 0.306 121.547 121.223 0.030 0.000 2.509 160 L HA 0.188 4.527 4.340 -0.001 0.000 0.222 160 L C 0.491 177.401 176.870 0.067 0.000 1.123 160 L CA 0.150 55.021 54.840 0.052 0.000 0.856 160 L CB 0.177 42.278 42.059 0.070 0.000 0.985 160 L HN -0.017 nan 8.230 nan 0.000 0.456 161 I N 0.359 120.967 120.570 0.064 0.000 2.363 161 I HA -0.031 4.139 4.170 -0.001 0.000 0.292 161 I C 1.294 177.420 176.117 0.014 0.000 1.075 161 I CA -0.025 61.301 61.300 0.044 0.000 1.333 161 I CB 0.907 38.926 38.000 0.031 0.000 1.415 161 I HN 0.194 nan 8.210 nan 0.000 0.502 162 E N 4.166 124.373 120.200 0.012 0.000 2.068 162 E HA -0.217 4.133 4.350 -0.001 0.000 0.207 162 E C 0.361 176.958 176.600 -0.005 0.000 1.032 162 E CA 1.334 57.736 56.400 0.004 0.000 0.839 162 E CB 0.097 29.799 29.700 0.004 0.000 0.758 162 E HN 0.573 nan 8.360 nan 0.000 0.457 163 Q N 0.058 119.851 119.800 -0.012 0.000 2.314 163 Q HA 0.100 4.440 4.340 -0.001 0.000 0.257 163 Q C -1.887 174.099 176.000 -0.023 0.000 0.975 163 Q CA -1.618 54.174 55.803 -0.018 0.000 0.933 163 Q CB 1.137 29.861 28.738 -0.022 0.000 1.195 163 Q HN 0.033 nan 8.270 nan 0.000 0.426 164 P HA -0.215 nan 4.420 nan 0.000 0.216 164 P C 0.745 178.028 177.300 -0.029 0.000 1.153 164 P CA 1.434 64.519 63.100 -0.025 0.000 0.858 164 P CB 0.485 32.173 31.700 -0.020 0.000 0.789 165 Q N -0.851 118.932 119.800 -0.028 0.000 2.181 165 Q HA -0.119 4.221 4.340 -0.001 0.000 0.205 165 Q C 2.091 178.067 176.000 -0.041 0.000 0.980 165 Q CA 1.357 57.141 55.803 -0.032 0.000 0.862 165 Q CB -0.645 28.075 28.738 -0.031 0.000 0.905 165 Q HN 0.320 nan 8.270 nan 0.000 0.429 166 R N -0.019 120.453 120.500 -0.047 0.000 2.153 166 R HA 0.080 4.420 4.340 -0.001 0.000 0.218 166 R C 2.076 178.337 176.300 -0.064 0.000 1.072 166 R CA 0.621 56.682 56.100 -0.066 0.000 0.990 166 R CB -0.060 30.196 30.300 -0.073 0.000 0.889 166 R HN 0.211 nan 8.270 nan 0.000 0.452 167 R N 0.980 121.449 120.500 -0.051 0.000 2.120 167 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 167 R C 1.869 178.143 176.300 -0.043 0.000 1.123 167 R CA 1.233 57.300 56.100 -0.055 0.000 0.975 167 R CB -0.086 30.174 30.300 -0.068 0.000 0.866 167 R HN 0.308 nan 8.270 nan 0.000 0.446 168 E N -0.290 119.892 120.200 -0.030 0.000 2.204 168 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 168 E C 1.786 178.395 176.600 0.015 0.000 0.990 168 E CA 1.574 57.971 56.400 -0.006 0.000 0.821 168 E CB 0.030 29.723 29.700 -0.011 0.000 0.750 168 E HN 0.453 nan 8.360 nan 0.000 0.477 169 T N -1.248 113.299 114.554 -0.013 0.000 3.007 169 T HA -0.055 4.295 4.350 -0.001 0.000 0.270 169 T C 1.602 176.359 174.700 0.095 0.000 1.107 169 T CA 0.572 62.656 62.100 -0.026 0.000 1.118 169 T CB -0.071 68.727 68.868 -0.115 0.000 0.889 169 T HN 0.099 nan 8.240 nan 0.000 0.506 170 L N -0.122 121.206 121.223 0.175 0.000 2.607 170 L HA 0.456 4.795 4.340 -0.001 0.000 0.228 170 L C 0.324 177.415 176.870 0.369 0.000 1.123 170 L CA -0.111 54.953 54.840 0.374 0.000 0.890 170 L CB -0.017 42.198 42.059 0.260 0.000 1.103 170 L HN 0.270 nan 8.230 nan 0.000 0.468 171 I N 0.851 121.576 120.570 0.259 0.000 2.304 171 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 171 I C 0.667 176.941 176.117 0.260 0.000 1.018 171 I CA -0.250 61.168 61.300 0.198 0.000 1.260 171 I CB 1.331 39.403 38.000 0.120 0.000 1.390 171 I HN -0.055 nan 8.210 nan 0.000 0.475 172 A N 5.253 128.199 122.820 0.209 0.000 2.388 172 A HA 0.636 4.956 4.320 -0.001 0.000 0.257 172 A C 0.342 178.121 177.584 0.324 0.000 1.095 172 A CA -0.519 51.694 52.037 0.293 0.000 0.791 172 A CB 0.257 19.333 19.000 0.127 0.000 1.029 172 A HN 0.720 nan 8.150 nan 0.000 0.489 173 K N 2.771 123.347 120.400 0.293 0.000 2.253 173 K HA 0.420 4.740 4.320 -0.001 0.000 0.277 173 K C 0.228 176.949 176.600 0.200 0.000 1.053 173 K CA -0.545 55.877 56.287 0.225 0.000 0.892 173 K CB 0.353 32.930 32.500 0.129 0.000 1.102 173 K HN 0.909 nan 8.250 nan 0.000 0.469 174 R N 1.196 121.789 120.500 0.156 0.000 2.623 174 R HA 0.354 4.694 4.340 -0.001 0.000 0.271 174 R C 0.214 176.428 176.300 -0.143 0.000 1.043 174 R CA 0.874 56.849 56.100 -0.208 0.000 1.083 174 R CB -0.157 29.995 30.300 -0.245 0.000 0.974 174 R HN 1.026 nan 8.270 nan 0.000 0.436 175 C N 0.246 119.414 119.300 -0.219 0.000 3.213 175 C HA 0.697 5.156 4.460 -0.001 0.000 0.378 175 C C -1.080 173.826 174.990 -0.139 0.000 2.095 175 C CA -0.956 57.988 59.018 -0.122 0.000 1.161 175 C CB 1.372 29.074 27.740 -0.063 0.000 2.466 175 C HN 0.913 nan 8.230 nan 0.000 0.426 176 E N -0.350 119.801 120.200 -0.081 0.000 2.321 176 E HA 0.666 5.015 4.350 -0.001 0.000 0.278 176 E C -2.017 174.563 176.600 -0.033 0.000 0.902 176 E CA -0.393 55.971 56.400 -0.061 0.000 0.758 176 E CB 2.343 32.013 29.700 -0.050 0.000 1.213 176 E HN 0.666 nan 8.360 nan 0.000 0.426 177 V N 4.564 124.467 119.914 -0.018 0.000 2.444 177 V HA 0.241 4.361 4.120 -0.001 0.000 0.294 177 V C -0.597 175.502 176.094 0.008 0.000 1.022 177 V CA -0.600 61.699 62.300 -0.003 0.000 0.850 177 V CB 1.671 33.497 31.823 0.005 0.000 0.992 177 V HN 0.940 nan 8.190 nan 0.000 0.426 178 D N 4.366 124.769 120.400 0.006 0.000 2.697 178 D HA -0.192 4.448 4.640 -0.001 0.000 0.235 178 D C 1.268 177.570 176.300 0.004 0.000 1.167 178 D CA 1.335 55.340 54.000 0.008 0.000 0.656 178 D CB -0.743 40.066 40.800 0.016 0.000 1.025 178 D HN 1.400 nan 8.370 nan 0.000 0.419 179 G N -0.059 108.739 108.800 -0.003 0.000 2.283 179 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.280 179 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.280 179 G C 0.231 175.128 174.900 -0.005 0.000 1.029 179 G CA 1.051 46.147 45.100 -0.007 0.000 0.840 179 G HN 0.552 nan 8.290 nan 0.000 0.505 180 K N 0.574 120.974 120.400 -0.001 0.000 2.324 180 K HA 0.651 4.970 4.320 -0.001 0.000 0.253 180 K C 0.478 177.073 176.600 -0.007 0.000 0.932 180 K CA -0.453 55.840 56.287 0.011 0.000 0.799 180 K CB 0.917 33.440 32.500 0.039 0.000 1.154 180 K HN 0.029 nan 8.250 nan 0.000 0.425 181 T N 2.295 116.843 114.554 -0.010 0.000 2.902 181 T HA 0.493 4.842 4.350 -0.001 0.000 0.301 181 T C -0.276 174.392 174.700 -0.054 0.000 1.012 181 T CA 0.065 62.126 62.100 -0.065 0.000 1.151 181 T CB 0.458 69.295 68.868 -0.053 0.000 0.946 181 T HN 0.609 nan 8.240 nan 0.000 0.542 182 A N 3.016 125.739 122.820 -0.162 0.000 2.539 182 A HA 0.767 5.087 4.320 -0.001 0.000 0.296 182 A C -1.807 175.641 177.584 -0.227 0.000 1.073 182 A CA -0.938 51.049 52.037 -0.083 0.000 0.700 182 A CB 1.375 20.352 19.000 -0.039 0.000 1.296 182 A HN 0.754 nan 8.150 nan 0.000 0.405 183 Y N 0.192 120.539 120.300 0.079 0.000 2.386 183 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 183 Y C 0.256 176.195 175.900 0.064 0.000 1.002 183 Y CA -0.499 57.668 58.100 0.113 0.000 1.068 183 Y CB 1.988 40.572 38.460 0.207 0.000 1.203 183 Y HN 0.745 nan 8.280 nan 0.000 0.443 184 R N 3.010 123.632 120.500 0.203 0.000 2.312 184 R HA 0.489 4.829 4.340 -0.001 0.000 0.311 184 R C -1.911 174.530 176.300 0.236 0.000 1.004 184 R CA -0.637 55.526 56.100 0.106 0.000 0.902 184 R CB 0.740 31.068 30.300 0.046 0.000 1.073 184 R HN 0.673 nan 8.270 nan 0.000 0.457 185 F N 4.171 124.138 119.950 0.027 0.000 2.771 185 F HA 0.300 4.826 4.527 -0.001 0.000 0.365 185 F C -1.165 174.741 175.800 0.176 0.000 1.169 185 F CA -0.981 57.095 58.000 0.126 0.000 1.093 185 F CB 0.948 40.076 39.000 0.213 0.000 1.363 185 F HN 0.444 nan 8.300 nan 0.000 0.496 186 D N 6.024 126.302 120.400 -0.203 0.000 2.210 186 D HA 0.423 5.062 4.640 -0.001 0.000 0.249 186 D C -0.118 175.987 176.300 -0.325 0.000 1.078 186 D CA 0.221 54.163 54.000 -0.095 0.000 0.875 186 D CB 2.089 42.932 40.800 0.073 0.000 1.175 186 D HN 0.399 nan 8.370 nan 0.000 0.440 187 I N 2.371 122.900 120.570 -0.068 0.000 2.362 187 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 187 I C 0.295 176.491 176.117 0.132 0.000 0.994 187 I CA -0.690 60.580 61.300 -0.049 0.000 1.158 187 I CB 1.131 39.203 38.000 0.120 0.000 1.315 187 I HN -0.037 nan 8.210 nan 0.000 0.451 188 R N 6.523 127.061 120.500 0.063 0.000 2.288 188 R HA 0.441 4.780 4.340 -0.001 0.000 0.326 188 R C 0.600 176.996 176.300 0.161 0.000 0.959 188 R CA -0.510 55.657 56.100 0.111 0.000 0.834 188 R CB 1.671 31.968 30.300 -0.006 0.000 1.157 188 R HN 0.688 nan 8.270 nan 0.000 0.470 189 I N 0.836 121.543 120.570 0.228 0.000 2.353 189 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 189 I C 1.010 177.266 176.117 0.233 0.000 1.119 189 I CA 1.385 62.864 61.300 0.298 0.000 1.417 189 I CB 0.158 38.237 38.000 0.132 0.000 1.078 189 I HN 0.504 nan 8.210 nan 0.000 0.421 190 Q N -0.388 119.486 119.800 0.125 0.000 2.379 190 Q HA 0.472 4.812 4.340 -0.001 0.000 0.278 190 Q C -0.253 175.764 176.000 0.028 0.000 1.068 190 Q CA 0.092 55.938 55.803 0.071 0.000 0.816 190 Q CB 2.224 30.990 28.738 0.046 0.000 1.387 190 Q HN 0.282 nan 8.270 nan 0.000 0.413 191 G N 2.342 111.147 108.800 0.009 0.000 2.481 191 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.230 191 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.230 191 G C -0.665 174.215 174.900 -0.032 0.000 1.210 191 G CA -0.020 45.071 45.100 -0.016 0.000 0.936 191 G HN 0.771 nan 8.290 nan 0.000 0.583 192 E N 1.857 122.029 120.200 -0.046 0.000 2.406 192 E HA 0.391 4.741 4.350 -0.001 0.000 0.258 192 E C 1.290 177.845 176.600 -0.075 0.000 1.043 192 E CA 0.948 57.312 56.400 -0.059 0.000 0.929 192 E CB -0.529 29.131 29.700 -0.066 0.000 0.969 192 E HN 2.416 nan 8.360 nan 0.000 0.462 193 G N 4.037 112.793 108.800 -0.074 0.000 2.147 193 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.244 193 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.244 193 G C 0.105 174.944 174.900 -0.103 0.000 1.005 193 G CA 0.429 45.475 45.100 -0.090 0.000 0.713 193 G HN 0.705 nan 8.290 nan 0.000 0.515 194 E N 1.043 121.192 120.200 -0.086 0.000 2.529 194 E HA 0.245 4.595 4.350 -0.001 0.000 0.259 194 E C 0.740 177.221 176.600 -0.198 0.000 0.966 194 E CA 0.515 56.861 56.400 -0.090 0.000 0.937 194 E CB 0.229 29.904 29.700 -0.043 0.000 0.923 194 E HN 0.268 nan 8.360 nan 0.000 0.468 195 T N 3.146 117.505 114.554 -0.325 0.000 2.926 195 T HA 0.079 4.429 4.350 -0.001 0.000 0.307 195 T C -0.082 174.100 174.700 -0.863 0.000 1.059 195 T CA -0.698 61.066 62.100 -0.560 0.000 1.122 195 T CB 0.974 69.444 68.868 -0.663 0.000 0.972 195 T HN 0.274 nan 8.240 nan 0.000 0.545 196 V N 3.887 123.419 119.914 -0.637 0.000 2.521 196 V HA 0.225 4.345 4.120 -0.001 0.000 0.286 196 V C -0.358 175.200 176.094 -0.893 0.000 1.034 196 V CA 0.193 62.115 62.300 -0.631 0.000 1.045 196 V CB -0.519 31.025 31.823 -0.466 0.000 0.974 196 V HN 0.606 nan 8.190 nan 0.000 0.480 197 F N 4.630 124.346 119.950 -0.390 0.000 2.532 197 F HA 0.712 5.239 4.527 -0.000 0.000 0.321 197 F C -0.169 175.415 175.800 -0.359 0.000 1.089 197 F CA -1.016 56.809 58.000 -0.292 0.000 0.926 197 F CB 1.477 40.400 39.000 -0.129 0.000 1.168 197 F HN 0.261 nan 8.300 nan 0.000 0.459 198 F N 0.474 120.629 119.950 0.343 0.000 2.497 198 F HA 0.516 5.042 4.527 -0.001 0.000 0.331 198 F C -0.259 175.632 175.800 0.151 0.000 1.060 198 F CA -0.907 57.246 58.000 0.255 0.000 0.989 198 F CB 1.174 40.376 39.000 0.337 0.000 1.245 198 F HN 0.249 nan 8.300 nan 0.000 0.486 199 D N 0.738 121.325 120.400 0.312 0.000 2.757 199 D HA 0.526 5.166 4.640 -0.001 0.000 0.249 199 D C -1.274 175.091 176.300 0.108 0.000 1.168 199 D CA -0.197 53.834 54.000 0.051 0.000 0.870 199 D CB 1.138 41.965 40.800 0.045 0.000 1.411 199 D HN 0.285 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.945 119.950 -0.009 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 200 F CB 0.000 38.929 39.000 -0.118 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574