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 3gj5_1_C DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGESEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE A 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.918 176.000 -0.136 0.000 1.003 8 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 8 Q CB 0.000 28.696 28.738 -0.071 0.000 1.108 9 V N 5.097 124.916 119.914 -0.158 0.000 2.408 9 V HA 0.324 4.439 4.120 -0.007 0.000 0.267 9 V C -0.186 175.663 176.094 -0.408 0.000 1.047 9 V CA 0.208 62.336 62.300 -0.287 0.000 0.937 9 V CB 0.788 32.496 31.823 -0.192 0.000 0.999 9 V HN 0.712 nan 8.190 nan 0.000 0.472 10 Q N 4.307 123.748 119.800 -0.599 0.000 2.416 10 Q HA 0.765 5.101 4.340 -0.007 0.000 0.281 10 Q C -1.992 173.552 176.000 -0.760 0.000 1.067 10 Q CA -0.836 54.653 55.803 -0.524 0.000 0.809 10 Q CB 2.611 31.217 28.738 -0.220 0.000 1.418 10 Q HN 0.408 nan 8.270 nan 0.000 0.411 11 F N 0.355 120.263 119.950 -0.070 0.000 2.569 11 F HA 0.420 4.943 4.527 -0.006 0.000 0.312 11 F C -0.269 175.609 175.800 0.129 0.000 1.109 11 F CA -0.877 57.135 58.000 0.019 0.000 0.919 11 F CB 2.391 41.405 39.000 0.022 0.000 1.211 11 F HN 0.539 nan 8.300 nan 0.000 0.446 12 K N 3.982 124.544 120.400 0.269 0.000 2.349 12 K HA 0.511 4.827 4.320 -0.007 0.000 0.288 12 K C -1.387 175.321 176.600 0.179 0.000 1.058 12 K CA -0.261 56.134 56.287 0.179 0.000 0.953 12 K CB 0.604 33.069 32.500 -0.057 0.000 0.997 12 K HN 0.813 nan 8.250 nan 0.000 0.477 13 L N 6.270 127.641 121.223 0.247 0.000 2.349 13 L HA 0.384 4.720 4.340 -0.007 0.000 0.278 13 L C -0.867 176.081 176.870 0.130 0.000 0.996 13 L CA -0.977 53.996 54.840 0.221 0.000 0.825 13 L CB 1.600 43.865 42.059 0.343 0.000 1.243 13 L HN 0.526 nan 8.230 nan 0.000 0.412 14 V N 3.048 122.985 119.914 0.038 0.000 2.481 14 V HA 0.535 4.651 4.120 -0.007 0.000 0.286 14 V C -0.568 175.626 176.094 0.167 0.000 1.042 14 V CA -0.713 61.617 62.300 0.051 0.000 0.928 14 V CB 1.514 33.301 31.823 -0.061 0.000 0.986 14 V HN 0.683 nan 8.190 nan 0.000 0.462 15 L N 7.136 128.505 121.223 0.242 0.000 2.316 15 L HA 0.822 5.158 4.340 -0.007 0.000 0.280 15 L C -0.199 176.703 176.870 0.054 0.000 1.006 15 L CA -0.111 54.808 54.840 0.132 0.000 0.836 15 L CB 1.238 43.392 42.059 0.158 0.000 1.221 15 L HN 0.895 nan 8.230 nan 0.000 0.418 16 V N 1.925 121.784 119.914 -0.092 0.000 3.158 16 V HA 1.142 5.258 4.120 -0.007 0.000 0.311 16 V C 0.001 175.702 176.094 -0.655 0.000 1.181 16 V CA -0.136 61.925 62.300 -0.399 0.000 1.054 16 V CB 1.250 32.909 31.823 -0.275 0.000 1.085 16 V HN 1.230 nan 8.190 nan 0.000 0.446 17 G N 0.116 108.082 108.800 -1.390 0.000 2.333 17 G HA2 0.291 4.247 3.960 -0.007 0.000 0.330 17 G HA3 0.291 4.247 3.960 -0.007 0.000 0.330 17 G C -1.651 172.782 174.900 -0.777 0.000 1.465 17 G CA -0.630 43.797 45.100 -1.121 0.000 0.996 17 G HN 0.945 nan 8.290 nan 0.000 0.655 18 D N -0.062 120.270 120.400 -0.113 0.000 2.419 18 D HA 0.436 5.072 4.640 -0.007 0.000 0.236 18 D C 1.384 177.686 176.300 0.003 0.000 1.165 18 D CA 1.321 55.417 54.000 0.161 0.000 0.882 18 D CB 0.623 41.547 40.800 0.206 0.000 1.201 18 D HN 0.821 nan 8.370 nan 0.000 0.443 19 G N -0.388 108.425 108.800 0.021 0.000 2.414 19 G HA2 0.368 4.324 3.960 -0.007 0.000 0.236 19 G HA3 0.368 4.324 3.960 -0.007 0.000 0.236 19 G C 1.059 175.952 174.900 -0.012 0.000 1.293 19 G CA 0.037 45.120 45.100 -0.030 0.000 0.869 19 G HN 0.802 nan 8.290 nan 0.000 0.556 20 G N 0.884 109.677 108.800 -0.013 0.000 2.176 20 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.253 20 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.253 20 G C 1.276 176.180 174.900 0.007 0.000 0.979 20 G CA 1.203 46.305 45.100 0.003 0.000 0.641 20 G HN 1.728 nan 8.290 nan 0.000 0.530 21 T N -2.165 112.384 114.554 -0.008 0.000 3.067 21 T HA 0.421 4.767 4.350 -0.007 0.000 0.261 21 T C 2.185 176.866 174.700 -0.031 0.000 1.110 21 T CA 1.637 63.726 62.100 -0.018 0.000 1.113 21 T CB 0.325 69.173 68.868 -0.033 0.000 0.917 21 T HN 2.200 nan 8.240 nan 0.000 0.499 22 G N 1.343 110.137 108.800 -0.009 0.000 2.141 22 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.164 22 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.164 22 G C 0.644 175.582 174.900 0.063 0.000 1.009 22 G CA 0.131 45.249 45.100 0.029 0.000 0.677 22 G HN 0.493 nan 8.290 nan 0.000 0.508 23 K N -0.319 120.097 120.400 0.026 0.000 2.026 23 K HA -0.053 4.263 4.320 -0.007 0.000 0.208 23 K C 2.500 179.178 176.600 0.130 0.000 1.048 23 K CA 1.826 58.151 56.287 0.063 0.000 0.929 23 K CB -0.261 32.236 32.500 -0.005 0.000 0.713 23 K HN 0.300 nan 8.250 nan 0.000 0.439 24 T N 0.809 115.413 114.554 0.082 0.000 2.777 24 T HA -0.097 4.249 4.350 -0.007 0.000 0.266 24 T C 1.954 176.704 174.700 0.083 0.000 1.040 24 T CA 1.630 63.771 62.100 0.070 0.000 1.141 24 T CB -0.293 68.615 68.868 0.066 0.000 0.868 24 T HN 0.263 nan 8.240 nan 0.000 0.444 25 T N 1.801 116.418 114.554 0.106 0.000 2.746 25 T HA -0.044 4.301 4.350 -0.007 0.000 0.267 25 T C 1.523 176.322 174.700 0.166 0.000 1.039 25 T CA 0.943 63.109 62.100 0.111 0.000 1.142 25 T CB -0.461 68.470 68.868 0.106 0.000 0.866 25 T HN 0.341 nan 8.240 nan 0.000 0.444 26 F N 1.493 121.491 119.950 0.079 0.000 2.051 26 F HA -0.080 4.444 4.527 -0.005 0.000 0.296 26 F C 2.428 178.376 175.800 0.248 0.000 1.122 26 F CA 0.856 58.958 58.000 0.170 0.000 1.201 26 F CB -0.856 38.218 39.000 0.123 0.000 0.978 26 F HN -0.071 nan 8.300 nan 0.000 0.472 27 V N 0.797 120.791 119.914 0.133 0.000 2.490 27 V HA -0.284 3.832 4.120 -0.007 0.000 0.250 27 V C 2.172 178.205 176.094 -0.101 0.000 1.061 27 V CA 2.124 64.398 62.300 -0.043 0.000 1.064 27 V CB -0.516 31.195 31.823 -0.187 0.000 0.670 27 V HN 0.373 nan 8.190 nan 0.000 0.461 28 K N -0.804 119.559 120.400 -0.062 0.000 2.504 28 K HA -0.023 4.293 4.320 -0.007 0.000 0.195 28 K C 2.069 178.641 176.600 -0.047 0.000 1.036 28 K CA 0.180 56.464 56.287 -0.005 0.000 0.984 28 K CB -0.042 32.480 32.500 0.037 0.000 0.788 28 K HN 0.306 nan 8.250 nan 0.000 0.488 29 R N 0.437 120.853 120.500 -0.139 0.000 2.127 29 R HA -0.098 4.237 4.340 -0.007 0.000 0.238 29 R C 0.910 176.985 176.300 -0.375 0.000 1.134 29 R CA 0.996 56.904 56.100 -0.321 0.000 0.975 29 R CB -0.875 29.050 30.300 -0.625 0.000 0.865 29 R HN 0.285 nan 8.270 nan 0.000 0.447 30 H N 1.606 120.450 119.070 -0.376 0.000 2.934 30 H HA 0.072 4.624 4.556 -0.007 0.000 0.273 30 H C 1.241 176.464 175.328 -0.174 0.000 1.121 30 H CA 0.039 55.899 56.048 -0.313 0.000 1.451 30 H CB 0.457 30.098 29.762 -0.202 0.000 1.469 30 H HN 0.016 nan 8.280 nan 0.000 0.476 31 L N 3.150 124.252 121.223 -0.201 0.000 2.056 31 L HA -0.148 4.187 4.340 -0.007 0.000 0.207 31 L C 2.242 179.111 176.870 -0.002 0.000 1.078 31 L CA 1.329 56.113 54.840 -0.094 0.000 0.749 31 L CB -0.358 41.612 42.059 -0.148 0.000 0.901 31 L HN 0.507 nan 8.230 nan 0.000 0.433 32 T N -0.401 114.165 114.554 0.019 0.000 2.857 32 T HA -0.074 4.271 4.350 -0.007 0.000 0.266 32 T C 1.877 176.651 174.700 0.123 0.000 1.048 32 T CA 1.120 63.261 62.100 0.069 0.000 1.139 32 T CB -0.435 68.468 68.868 0.059 0.000 0.874 32 T HN 0.538 nan 8.240 nan 0.000 0.455 33 G N 1.299 110.269 108.800 0.283 0.000 2.450 33 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.220 33 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.220 33 G C 1.477 176.454 174.900 0.129 0.000 1.130 33 G CA 1.288 46.443 45.100 0.092 0.000 0.760 33 G HN 0.537 nan 8.290 nan 0.000 0.557 34 E N 1.317 121.613 120.200 0.160 0.000 2.122 34 E HA -0.079 4.267 4.350 -0.007 0.000 0.190 34 E C 2.644 179.235 176.600 -0.015 0.000 0.977 34 E CA 1.472 57.937 56.400 0.108 0.000 0.820 34 E CB -0.336 29.438 29.700 0.123 0.000 0.770 34 E HN 0.404 nan 8.360 nan 0.000 0.462 35 S N -0.217 115.480 115.700 -0.006 0.000 2.453 35 S HA -0.049 4.417 4.470 -0.007 0.000 0.231 35 S C 1.287 175.859 174.600 -0.047 0.000 1.005 35 S CA 0.897 59.080 58.200 -0.028 0.000 0.949 35 S CB -0.201 62.986 63.200 -0.023 0.000 0.774 35 S HN 0.346 nan 8.310 nan 0.000 0.510 36 E N 1.361 121.529 120.200 -0.054 0.000 2.548 36 E HA 0.125 4.471 4.350 -0.007 0.000 0.206 36 E C -0.035 176.499 176.600 -0.110 0.000 1.005 36 E CA -0.358 56.003 56.400 -0.065 0.000 0.951 36 E CB 0.336 30.011 29.700 -0.043 0.000 1.035 36 E HN 0.706 nan 8.360 nan 0.000 0.470 37 K N 1.654 121.943 120.400 -0.186 0.000 2.380 37 K HA 0.126 4.442 4.320 -0.007 0.000 0.267 37 K C -0.314 176.169 176.600 -0.194 0.000 0.990 37 K CA 0.137 56.235 56.287 -0.314 0.000 0.946 37 K CB 0.709 32.799 32.500 -0.683 0.000 0.937 37 K HN -0.230 nan 8.250 nan 0.000 0.491 38 K N 2.258 122.546 120.400 -0.186 0.000 2.376 38 K HA 0.146 4.462 4.320 -0.007 0.000 0.257 38 K C -1.468 175.076 176.600 -0.095 0.000 0.939 38 K CA -0.915 55.300 56.287 -0.120 0.000 0.809 38 K CB 1.242 33.661 32.500 -0.134 0.000 1.121 38 K HN 0.481 nan 8.250 nan 0.000 0.425 39 Y N 2.226 122.437 120.300 -0.148 0.000 2.313 39 Y HA 0.233 4.779 4.550 -0.007 0.000 0.332 39 Y C -0.583 175.242 175.900 -0.125 0.000 1.071 39 Y CA -0.606 57.418 58.100 -0.127 0.000 1.169 39 Y CB 0.995 39.407 38.460 -0.081 0.000 1.192 39 Y HN 0.245 nan 8.280 nan 0.000 0.487 40 V N 8.287 127.702 119.914 -0.831 0.000 2.275 40 V HA 0.319 4.435 4.120 -0.007 0.000 0.272 40 V C 0.877 176.448 176.094 -0.872 0.000 1.028 40 V CA 0.132 62.039 62.300 -0.655 0.000 0.810 40 V CB 0.045 31.564 31.823 -0.506 0.000 1.043 40 V HN 1.070 nan 8.190 nan 0.000 0.453 41 A N 3.951 126.354 122.820 -0.695 0.000 1.933 41 A HA -0.151 4.165 4.320 -0.007 0.000 0.218 41 A C 2.343 179.818 177.584 -0.182 0.000 1.175 41 A CA 2.434 54.216 52.037 -0.425 0.000 0.628 41 A CB -0.514 18.478 19.000 -0.014 0.000 0.814 41 A HN 0.832 nan 8.150 nan 0.000 0.444 42 T N -1.591 112.883 114.554 -0.132 0.000 2.788 42 T HA -0.052 4.294 4.350 -0.007 0.000 0.268 42 T C 1.578 176.270 174.700 -0.012 0.000 1.044 42 T CA 1.573 63.649 62.100 -0.039 0.000 1.139 42 T CB -0.371 68.489 68.868 -0.013 0.000 0.867 42 T HN 0.306 nan 8.240 nan 0.000 0.454 43 L N 0.374 121.574 121.223 -0.038 0.000 2.616 43 L HA 0.406 4.742 4.340 -0.007 0.000 0.229 43 L C 1.602 178.494 176.870 0.038 0.000 1.110 43 L CA 0.155 55.024 54.840 0.048 0.000 0.884 43 L CB -0.329 41.817 42.059 0.145 0.000 1.115 43 L HN 0.568 nan 8.230 nan 0.000 0.481 44 G N 1.600 110.357 108.800 -0.071 0.000 2.351 44 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.297 44 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.297 44 G C -0.416 174.532 174.900 0.080 0.000 1.054 44 G CA 0.115 45.236 45.100 0.036 0.000 1.123 44 G HN 0.105 nan 8.290 nan 0.000 0.512 45 V N -0.027 119.829 119.914 -0.097 0.000 2.876 45 V HA 0.575 4.690 4.120 -0.007 0.000 0.312 45 V C 0.030 176.083 176.094 -0.068 0.000 1.085 45 V CA -0.955 61.342 62.300 -0.004 0.000 0.945 45 V CB 2.221 34.015 31.823 -0.048 0.000 1.017 45 V HN 0.458 nan 8.190 nan 0.000 0.428 46 E N 2.140 122.384 120.200 0.074 0.000 2.133 46 E HA 0.525 4.871 4.350 -0.007 0.000 0.274 46 E C -1.340 175.246 176.600 -0.024 0.000 0.930 46 E CA -0.533 55.896 56.400 0.048 0.000 0.770 46 E CB 2.348 32.156 29.700 0.180 0.000 1.104 46 E HN 0.414 nan 8.360 nan 0.000 0.403 47 V N 4.132 123.907 119.914 -0.233 0.000 2.364 47 V HA 0.151 4.266 4.120 -0.007 0.000 0.272 47 V C -0.702 175.345 176.094 -0.078 0.000 1.036 47 V CA -0.669 61.487 62.300 -0.240 0.000 0.880 47 V CB 0.454 31.965 31.823 -0.520 0.000 0.991 47 V HN 0.627 nan 8.190 nan 0.000 0.460 48 H N 6.330 125.389 119.070 -0.018 0.000 2.556 48 H HA 0.404 4.956 4.556 -0.006 0.000 0.310 48 H C -2.472 172.851 175.328 -0.008 0.000 1.057 48 H CA -2.245 53.800 56.048 -0.006 0.000 1.264 48 H CB 1.253 31.027 29.762 0.020 0.000 1.404 48 H HN 0.411 nan 8.280 nan 0.000 0.462 49 P HA 0.103 nan 4.420 nan 0.000 0.288 49 P C -0.834 176.388 177.300 -0.130 0.000 1.363 49 P CA -0.583 62.517 63.100 0.000 0.000 0.837 49 P CB 0.650 32.336 31.700 -0.023 0.000 0.981 50 L N 5.160 126.278 121.223 -0.175 0.000 2.264 50 L HA 0.257 4.593 4.340 -0.007 0.000 0.287 50 L C 0.191 176.875 176.870 -0.310 0.000 1.039 50 L CA -0.388 54.073 54.840 -0.632 0.000 0.829 50 L CB 1.358 43.092 42.059 -0.541 0.000 1.211 50 L HN 0.124 nan 8.230 nan 0.000 0.427 51 V N 4.206 123.918 119.914 -0.336 0.000 2.546 51 V HA 0.389 4.505 4.120 -0.007 0.000 0.284 51 V C -0.193 175.621 176.094 -0.467 0.000 1.050 51 V CA -0.314 61.840 62.300 -0.243 0.000 0.981 51 V CB 0.959 32.634 31.823 -0.247 0.000 0.990 51 V HN 0.349 nan 8.190 nan 0.000 0.474 52 F N 2.198 121.975 119.950 -0.290 0.000 2.520 52 F HA 0.500 5.023 4.527 -0.007 0.000 0.322 52 F C 0.203 175.764 175.800 -0.399 0.000 1.103 52 F CA -0.661 57.070 58.000 -0.448 0.000 0.926 52 F CB 1.424 39.959 39.000 -0.775 0.000 1.154 52 F HN 0.474 nan 8.300 nan 0.000 0.453 53 H N 0.433 119.514 119.070 0.018 0.000 2.640 53 H HA 0.403 4.955 4.556 -0.007 0.000 0.297 53 H C 0.262 175.719 175.328 0.215 0.000 1.073 53 H CA -0.374 55.730 56.048 0.093 0.000 1.305 53 H CB 0.974 30.765 29.762 0.047 0.000 1.404 53 H HN 0.647 nan 8.280 nan 0.000 0.459 54 T N -0.269 114.494 114.554 0.348 0.000 2.936 54 T HA 0.044 4.389 4.350 -0.007 0.000 0.282 54 T C 1.494 176.336 174.700 0.238 0.000 1.003 54 T CA -0.976 61.346 62.100 0.371 0.000 1.005 54 T CB 1.035 70.111 68.868 0.347 0.000 1.097 54 T HN 0.724 nan 8.240 nan 0.000 0.532 55 N N 0.816 119.628 118.700 0.187 0.000 2.443 55 N HA -0.131 4.604 4.740 -0.007 0.000 0.184 55 N C 1.070 176.642 175.510 0.103 0.000 1.037 55 N CA 0.663 53.787 53.050 0.124 0.000 0.896 55 N CB -0.250 38.292 38.487 0.092 0.000 0.959 55 N HN 0.648 nan 8.380 nan 0.000 0.442 56 R N 0.041 120.609 120.500 0.114 0.000 2.586 56 R HA 0.319 4.655 4.340 -0.007 0.000 0.336 56 R C 0.249 176.608 176.300 0.098 0.000 1.060 56 R CA 0.268 56.422 56.100 0.090 0.000 1.079 56 R CB 0.587 30.933 30.300 0.077 0.000 1.317 56 R HN 0.344 nan 8.270 nan 0.000 0.568 57 G N 1.444 110.319 108.800 0.125 0.000 2.525 57 G HA2 -0.155 3.800 3.960 -0.007 0.000 0.685 57 G HA3 -0.155 3.800 3.960 -0.007 0.000 0.685 57 G C -3.036 171.954 174.900 0.149 0.000 1.290 57 G CA -1.352 43.825 45.100 0.129 0.000 0.915 57 G HN -0.110 nan 8.290 nan 0.000 0.548 58 P HA 0.523 nan 4.420 nan 0.000 0.271 58 P C 0.065 177.368 177.300 0.006 0.000 1.216 58 P CA -0.093 63.019 63.100 0.019 0.000 0.776 58 P CB 0.606 32.295 31.700 -0.018 0.000 0.881 59 I N -1.397 119.174 120.570 0.001 0.000 2.582 59 I HA 0.621 4.787 4.170 -0.007 0.000 0.292 59 I C -0.674 175.396 176.117 -0.077 0.000 1.066 59 I CA -1.244 60.037 61.300 -0.031 0.000 1.053 59 I CB 2.804 40.828 38.000 0.039 0.000 1.241 59 I HN 0.065 nan 8.210 nan 0.000 0.421 60 K N 5.210 125.516 120.400 -0.157 0.000 2.307 60 K HA 0.541 4.857 4.320 -0.007 0.000 0.263 60 K C -1.804 174.736 176.600 -0.101 0.000 0.973 60 K CA -0.499 55.734 56.287 -0.090 0.000 0.846 60 K CB 1.116 33.567 32.500 -0.082 0.000 1.100 60 K HN 0.556 nan 8.250 nan 0.000 0.438 61 F N 3.199 123.290 119.950 0.234 0.000 2.391 61 F HA 0.285 4.808 4.527 -0.006 0.000 0.359 61 F C 0.362 176.291 175.800 0.215 0.000 1.122 61 F CA -0.855 57.320 58.000 0.293 0.000 1.120 61 F CB 0.948 40.176 39.000 0.381 0.000 1.142 61 F HN 0.386 nan 8.300 nan 0.000 0.483 62 N N 3.645 122.578 118.700 0.388 0.000 2.482 62 N HA 0.159 4.895 4.740 -0.007 0.000 0.242 62 N C -0.701 175.093 175.510 0.473 0.000 1.100 62 N CA -0.078 53.175 53.050 0.338 0.000 0.946 62 N CB 1.272 39.940 38.487 0.302 0.000 1.227 62 N HN 0.209 nan 8.380 nan 0.000 0.508 63 V N 2.680 122.841 119.914 0.411 0.000 2.432 63 V HA 0.164 4.280 4.120 -0.007 0.000 0.271 63 V C -0.204 176.153 176.094 0.438 0.000 1.046 63 V CA -0.670 61.885 62.300 0.425 0.000 0.945 63 V CB 0.267 32.294 31.823 0.340 0.000 0.992 63 V HN 0.486 nan 8.190 nan 0.000 0.471 64 W N 3.511 124.879 121.300 0.114 0.000 2.342 64 W HA 0.465 5.120 4.660 -0.008 0.000 0.310 64 W C 0.082 176.736 176.519 0.226 0.000 1.128 64 W CA -0.750 56.649 57.345 0.090 0.000 1.322 64 W CB 0.724 30.055 29.460 -0.216 0.000 1.251 64 W HN 0.532 nan 8.180 nan 0.000 0.439 65 D N 1.966 122.586 120.400 0.366 0.000 2.192 65 D HA 0.316 4.951 4.640 -0.007 0.000 0.246 65 D C 0.401 176.868 176.300 0.279 0.000 1.042 65 D CA -0.259 53.912 54.000 0.285 0.000 0.847 65 D CB 1.333 42.236 40.800 0.171 0.000 1.186 65 D HN 0.233 nan 8.370 nan 0.000 0.461 66 T N 0.230 114.895 114.554 0.185 0.000 2.726 66 T HA 0.454 4.800 4.350 -0.007 0.000 0.294 66 T C 0.734 175.511 174.700 0.128 0.000 1.013 66 T CA -0.392 61.774 62.100 0.111 0.000 0.996 66 T CB 1.273 70.121 68.868 -0.033 0.000 1.016 66 T HN 0.334 nan 8.240 nan 0.000 0.529 67 A N -0.413 122.487 122.820 0.132 0.000 2.708 67 A HA 0.660 4.976 4.320 -0.007 0.000 0.293 67 A C 1.577 179.237 177.584 0.127 0.000 1.303 67 A CA 0.063 52.184 52.037 0.141 0.000 0.949 67 A CB -1.205 17.905 19.000 0.183 0.000 1.121 67 A HN 2.099 nan 8.150 nan 0.000 0.542 68 G N -0.820 108.037 108.800 0.094 0.000 2.176 68 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.232 68 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.232 68 G C 0.773 175.743 174.900 0.116 0.000 0.986 68 G CA 0.500 45.651 45.100 0.085 0.000 0.643 68 G HN 0.506 nan 8.290 nan 0.000 0.522 69 Q N 0.882 120.782 119.800 0.166 0.000 2.364 69 Q HA 0.049 4.385 4.340 -0.007 0.000 0.207 69 Q C 2.317 178.427 176.000 0.183 0.000 0.970 69 Q CA 1.504 57.473 55.803 0.277 0.000 0.888 69 Q CB -0.161 28.697 28.738 0.201 0.000 0.951 69 Q HN 0.816 nan 8.270 nan 0.000 0.469 70 E N 1.525 121.769 120.200 0.073 0.000 2.333 70 E HA -0.230 4.116 4.350 -0.007 0.000 0.198 70 E C 0.893 177.517 176.600 0.039 0.000 1.007 70 E CA 1.016 57.502 56.400 0.143 0.000 0.845 70 E CB -0.128 29.645 29.700 0.122 0.000 0.766 70 E HN 0.382 nan 8.360 nan 0.000 0.507 71 K N -0.219 120.036 120.400 -0.243 0.000 2.283 71 K HA -0.035 4.281 4.320 -0.007 0.000 0.202 71 K C 0.891 177.100 176.600 -0.652 0.000 1.048 71 K CA 1.170 57.108 56.287 -0.581 0.000 0.948 71 K CB -0.119 31.758 32.500 -1.039 0.000 0.742 71 K HN 0.161 nan 8.250 nan 0.000 0.458 72 F N -0.560 119.432 119.950 0.070 0.000 2.682 72 F HA 0.332 4.856 4.527 -0.005 0.000 0.308 72 F C 0.903 176.725 175.800 0.036 0.000 1.093 72 F CA -0.297 57.730 58.000 0.046 0.000 1.244 72 F CB 1.299 40.323 39.000 0.041 0.000 1.052 72 F HN 0.007 nan 8.300 nan 0.000 0.573 73 G N -0.498 108.385 108.800 0.139 0.000 2.362 73 G HA2 0.340 4.296 3.960 -0.007 0.000 0.288 73 G HA3 0.340 4.296 3.960 -0.007 0.000 0.288 73 G C -0.403 174.539 174.900 0.069 0.000 1.305 73 G CA -0.564 44.580 45.100 0.073 0.000 0.910 73 G HN 0.292 nan 8.290 nan 0.000 0.518 74 G N -0.997 107.815 108.800 0.020 0.000 2.594 74 G HA2 0.528 4.484 3.960 -0.007 0.000 0.243 74 G HA3 0.528 4.484 3.960 -0.007 0.000 0.243 74 G C 0.387 175.383 174.900 0.160 0.000 1.229 74 G CA -0.354 44.779 45.100 0.055 0.000 0.843 74 G HN 0.741 nan 8.290 nan 0.000 0.578 75 L N 0.472 121.845 121.223 0.249 0.000 2.418 75 L HA 0.353 4.689 4.340 -0.007 0.000 0.265 75 L C 1.144 178.150 176.870 0.226 0.000 1.143 75 L CA -0.652 54.271 54.840 0.137 0.000 0.809 75 L CB 0.827 42.782 42.059 -0.175 0.000 1.124 75 L HN 0.507 nan 8.230 nan 0.000 0.456 76 R N 0.633 121.236 120.500 0.172 0.000 2.679 76 R HA 0.006 4.342 4.340 -0.007 0.000 0.269 76 R C 0.410 176.875 176.300 0.275 0.000 1.076 76 R CA -0.688 55.531 56.100 0.197 0.000 1.160 76 R CB 0.437 30.830 30.300 0.155 0.000 1.054 76 R HN 0.532 nan 8.270 nan 0.000 0.507 77 D N 1.400 121.942 120.400 0.237 0.000 2.133 77 D HA -0.142 4.494 4.640 -0.007 0.000 0.195 77 D C 1.903 178.331 176.300 0.214 0.000 0.997 77 D CA 1.832 55.979 54.000 0.244 0.000 0.840 77 D CB -0.402 40.484 40.800 0.145 0.000 0.947 77 D HN 0.830 nan 8.370 nan 0.000 0.452 78 G N -0.677 108.226 108.800 0.171 0.000 2.462 78 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.220 78 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.220 78 G C 1.551 176.527 174.900 0.126 0.000 1.121 78 G CA 0.717 45.902 45.100 0.141 0.000 0.758 78 G HN 0.351 nan 8.290 nan 0.000 0.559 79 Y N 0.205 120.531 120.300 0.044 0.000 2.181 79 Y HA -0.126 4.420 4.550 -0.007 0.000 0.288 79 Y C 2.366 178.070 175.900 -0.327 0.000 1.146 79 Y CA 1.508 59.576 58.100 -0.054 0.000 1.164 79 Y CB -0.071 38.292 38.460 -0.162 0.000 0.982 79 Y HN 0.239 nan 8.280 nan 0.000 0.515 80 Y N -0.445 119.851 120.300 -0.007 0.000 2.420 80 Y HA 0.042 4.587 4.550 -0.008 0.000 0.292 80 Y C 0.909 176.664 175.900 -0.241 0.000 1.119 80 Y CA -0.099 57.934 58.100 -0.113 0.000 1.229 80 Y CB -0.386 38.114 38.460 0.066 0.000 1.026 80 Y HN -0.007 nan 8.280 nan 0.000 0.554 81 I N 1.823 122.357 120.570 -0.060 0.000 2.752 81 I HA -0.155 4.010 4.170 -0.007 0.000 0.289 81 I C 0.577 176.591 176.117 -0.171 0.000 1.197 81 I CA 0.176 61.435 61.300 -0.069 0.000 1.432 81 I CB 0.255 38.241 38.000 -0.023 0.000 1.359 81 I HN 0.387 nan 8.210 nan 0.000 0.571 82 Q N 2.850 122.592 119.800 -0.096 0.000 2.416 82 Q HA -0.221 4.115 4.340 -0.007 0.000 0.235 82 Q C 0.188 176.115 176.000 -0.122 0.000 0.773 82 Q CA 1.095 56.845 55.803 -0.089 0.000 1.286 82 Q CB -2.422 26.269 28.738 -0.078 0.000 1.556 82 Q HN 0.864 nan 8.270 nan 0.000 0.650 83 A N 0.663 123.385 122.820 -0.162 0.000 2.531 83 A HA 0.186 4.502 4.320 -0.007 0.000 0.236 83 A C 1.128 178.705 177.584 -0.012 0.000 1.062 83 A CA 0.722 52.678 52.037 -0.134 0.000 0.760 83 A CB 0.240 19.176 19.000 -0.108 0.000 0.995 83 A HN 0.348 nan 8.150 nan 0.000 0.501 84 Q N -0.223 119.609 119.800 0.054 0.000 2.280 84 Q HA 0.247 4.582 4.340 -0.007 0.000 0.228 84 Q C -0.029 176.021 176.000 0.085 0.000 0.857 84 Q CA 0.574 56.441 55.803 0.106 0.000 0.939 84 Q CB 0.620 29.499 28.738 0.235 0.000 1.114 84 Q HN 1.003 nan 8.270 nan 0.000 0.514 85 C N -3.094 116.262 119.300 0.093 0.000 3.259 85 C HA 0.953 5.409 4.460 -0.007 0.000 0.344 85 C C -1.417 173.625 174.990 0.087 0.000 1.401 85 C CA -0.947 58.125 59.018 0.089 0.000 1.219 85 C CB 1.081 28.879 27.740 0.097 0.000 1.521 85 C HN 0.168 nan 8.230 nan 0.000 0.455 86 A N 0.304 123.169 122.820 0.075 0.000 2.612 86 A HA 0.884 5.200 4.320 -0.007 0.000 0.293 86 A C -1.687 175.903 177.584 0.011 0.000 1.075 86 A CA -0.504 51.573 52.037 0.067 0.000 0.680 86 A CB 0.992 20.058 19.000 0.109 0.000 1.279 86 A HN 1.159 nan 8.150 nan 0.000 0.411 87 I N 1.409 121.967 120.570 -0.021 0.000 2.466 87 I HA 0.427 4.593 4.170 -0.007 0.000 0.289 87 I C -0.885 175.197 176.117 -0.059 0.000 1.026 87 I CA -0.361 60.879 61.300 -0.100 0.000 1.078 87 I CB 1.841 39.709 38.000 -0.219 0.000 1.249 87 I HN 0.496 nan 8.210 nan 0.000 0.429 88 I N 6.484 127.035 120.570 -0.032 0.000 2.339 88 I HA 0.419 4.585 4.170 -0.007 0.000 0.290 88 I C -0.300 175.795 176.117 -0.037 0.000 0.994 88 I CA -0.382 60.910 61.300 -0.014 0.000 1.191 88 I CB 1.681 39.747 38.000 0.110 0.000 1.343 88 I HN 0.526 nan 8.210 nan 0.000 0.458 89 M N 7.860 127.391 119.600 -0.114 0.000 2.436 89 M HA 0.579 5.055 4.480 -0.007 0.000 0.331 89 M C -1.293 175.021 176.300 0.024 0.000 1.135 89 M CA -0.469 54.746 55.300 -0.141 0.000 0.987 89 M CB 1.621 34.071 32.600 -0.250 0.000 1.687 89 M HN 0.514 nan 8.290 nan 0.000 0.445 90 F N 0.496 120.422 119.950 -0.039 0.000 2.691 90 F HA 0.751 5.273 4.527 -0.008 0.000 0.334 90 F C -1.372 174.437 175.800 0.016 0.000 1.107 90 F CA -1.226 56.783 58.000 0.015 0.000 0.991 90 F CB 0.773 39.838 39.000 0.107 0.000 1.400 90 F HN 0.426 nan 8.300 nan 0.000 0.503 91 D N 0.878 121.368 120.400 0.149 0.000 2.344 91 D HA 0.275 4.911 4.640 -0.007 0.000 0.239 91 D C 0.726 177.109 176.300 0.139 0.000 1.064 91 D CA -0.559 53.457 54.000 0.028 0.000 0.829 91 D CB 2.043 42.883 40.800 0.066 0.000 1.129 91 D HN 0.672 nan 8.370 nan 0.000 0.506 92 V N 2.113 122.031 119.914 0.006 0.000 3.444 92 V HA -0.018 4.098 4.120 -0.007 0.000 0.271 92 V C 1.356 177.494 176.094 0.073 0.000 1.188 92 V CA 1.790 64.144 62.300 0.089 0.000 1.168 92 V CB -1.209 30.599 31.823 -0.025 0.000 0.810 92 V HN 0.677 nan 8.190 nan 0.000 0.500 93 T N -3.592 111.001 114.554 0.064 0.000 3.069 93 T HA 0.257 4.603 4.350 -0.007 0.000 0.252 93 T C 0.778 175.517 174.700 0.065 0.000 1.053 93 T CA 0.589 62.721 62.100 0.054 0.000 0.964 93 T CB 0.088 68.980 68.868 0.041 0.000 1.005 93 T HN 0.496 nan 8.240 nan 0.000 0.532 94 S N 0.332 116.091 115.700 0.099 0.000 2.664 94 S HA 0.434 4.899 4.470 -0.007 0.000 0.262 94 S C 0.921 175.595 174.600 0.123 0.000 1.229 94 S CA -0.871 57.386 58.200 0.096 0.000 1.151 94 S CB 0.695 63.950 63.200 0.090 0.000 1.054 94 S HN 0.364 nan 8.310 nan 0.000 0.483 95 R N 2.202 122.753 120.500 0.085 0.000 2.105 95 R HA -0.070 4.266 4.340 -0.007 0.000 0.239 95 R C 2.063 178.417 176.300 0.090 0.000 1.135 95 R CA 1.508 57.657 56.100 0.081 0.000 0.967 95 R CB -0.431 29.893 30.300 0.041 0.000 0.861 95 R HN 0.552 nan 8.270 nan 0.000 0.442 96 V N 1.403 121.358 119.914 0.068 0.000 2.594 96 V HA -0.236 3.880 4.120 -0.007 0.000 0.253 96 V C 2.285 178.418 176.094 0.064 0.000 1.069 96 V CA 2.469 64.798 62.300 0.047 0.000 1.082 96 V CB -0.418 31.425 31.823 0.034 0.000 0.680 96 V HN 0.621 nan 8.190 nan 0.000 0.469 97 T N -2.616 112.009 114.554 0.119 0.000 2.867 97 T HA -0.263 4.083 4.350 -0.007 0.000 0.268 97 T C 1.842 176.623 174.700 0.136 0.000 1.057 97 T CA 1.886 64.087 62.100 0.168 0.000 1.136 97 T CB -0.650 68.352 68.868 0.223 0.000 0.874 97 T HN 0.627 nan 8.240 nan 0.000 0.466 98 Y N 1.970 122.218 120.300 -0.088 0.000 2.286 98 Y HA 0.214 4.764 4.550 -0.001 0.000 0.293 98 Y C 2.331 178.051 175.900 -0.300 0.000 1.124 98 Y CA 0.901 58.738 58.100 -0.438 0.000 1.178 98 Y CB -0.135 37.930 38.460 -0.657 0.000 1.010 98 Y HN 0.077 nan 8.280 nan 0.000 0.536 99 K N 0.154 120.450 120.400 -0.172 0.000 2.147 99 K HA -0.178 4.137 4.320 -0.007 0.000 0.205 99 K C 1.382 177.823 176.600 -0.265 0.000 1.049 99 K CA 1.731 57.890 56.287 -0.213 0.000 0.936 99 K CB -0.299 32.156 32.500 -0.076 0.000 0.722 99 K HN 0.520 nan 8.250 nan 0.000 0.446 100 N N 0.096 118.688 118.700 -0.181 0.000 2.467 100 N HA -0.044 4.692 4.740 -0.007 0.000 0.184 100 N C 1.395 176.820 175.510 -0.141 0.000 1.106 100 N CA -0.198 52.761 53.050 -0.150 0.000 0.892 100 N CB 0.366 38.847 38.487 -0.011 0.000 0.969 100 N HN -0.107 nan 8.380 nan 0.000 0.454 101 V N 2.025 121.770 119.914 -0.283 0.000 2.282 101 V HA -0.178 3.938 4.120 -0.007 0.000 0.249 101 V C -0.774 174.977 176.094 -0.572 0.000 1.057 101 V CA 1.926 64.013 62.300 -0.356 0.000 1.032 101 V CB -1.065 30.349 31.823 -0.683 0.000 0.645 101 V HN 0.240 nan 8.190 nan 0.000 0.447 102 P HA -0.127 nan 4.420 nan 0.000 0.216 102 P C 1.179 178.353 177.300 -0.210 0.000 1.150 102 P CA 1.613 64.341 63.100 -0.621 0.000 0.837 102 P CB -0.215 31.253 31.700 -0.388 0.000 0.786 103 N N -1.747 116.798 118.700 -0.258 0.000 2.142 103 N HA -0.161 4.574 4.740 -0.007 0.000 0.186 103 N C 1.626 176.975 175.510 -0.269 0.000 1.023 103 N CA 0.922 53.799 53.050 -0.288 0.000 0.852 103 N CB -0.522 37.701 38.487 -0.439 0.000 0.998 103 N HN 0.205 nan 8.380 nan 0.000 0.424 104 W N 0.891 122.150 121.300 -0.067 0.000 2.355 104 W HA -0.147 4.507 4.660 -0.010 0.000 0.309 104 W C 2.589 179.121 176.519 0.021 0.000 1.206 104 W CA 0.859 58.202 57.345 -0.002 0.000 1.284 104 W CB -0.517 28.947 29.460 0.006 0.000 1.145 104 W HN 0.276 nan 8.180 nan 0.000 0.502 105 H N 1.015 120.177 119.070 0.154 0.000 2.353 105 H HA -0.169 4.383 4.556 -0.006 0.000 0.300 105 H C 2.346 177.724 175.328 0.083 0.000 1.090 105 H CA 2.158 58.301 56.048 0.158 0.000 1.327 105 H CB -0.186 29.744 29.762 0.280 0.000 1.383 105 H HN 0.130 nan 8.280 nan 0.000 0.508 106 R N 0.317 120.888 120.500 0.117 0.000 2.083 106 R HA -0.131 4.205 4.340 -0.007 0.000 0.237 106 R C 1.771 178.005 176.300 -0.109 0.000 1.137 106 R CA 2.030 58.136 56.100 0.010 0.000 0.951 106 R CB -0.093 30.209 30.300 0.003 0.000 0.851 106 R HN 0.286 nan 8.270 nan 0.000 0.434 107 D N 0.632 120.958 120.400 -0.124 0.000 2.144 107 D HA -0.162 4.473 4.640 -0.007 0.000 0.199 107 D C 1.819 177.843 176.300 -0.459 0.000 0.984 107 D CA 0.823 54.696 54.000 -0.211 0.000 0.834 107 D CB -0.198 40.539 40.800 -0.106 0.000 0.955 107 D HN 0.188 nan 8.370 nan 0.000 0.465 108 L N 0.911 121.917 121.223 -0.362 0.000 2.005 108 L HA -0.118 4.218 4.340 -0.007 0.000 0.207 108 L C 2.255 178.923 176.870 -0.337 0.000 1.072 108 L CA 1.468 56.053 54.840 -0.425 0.000 0.744 108 L CB -0.697 41.310 42.059 -0.087 0.000 0.895 108 L HN 0.066 nan 8.230 nan 0.000 0.433 109 V N -2.348 117.385 119.914 -0.301 0.000 3.217 109 V HA -0.045 4.071 4.120 -0.007 0.000 0.264 109 V C 2.554 178.553 176.094 -0.158 0.000 1.135 109 V CA 1.332 63.495 62.300 -0.229 0.000 1.142 109 V CB -1.138 30.521 31.823 -0.273 0.000 0.754 109 V HN 0.580 nan 8.190 nan 0.000 0.484 110 R N 0.465 120.860 120.500 -0.174 0.000 2.096 110 R HA -0.061 4.274 4.340 -0.007 0.000 0.235 110 R C 1.858 178.089 176.300 -0.114 0.000 1.127 110 R CA 2.049 58.074 56.100 -0.125 0.000 0.968 110 R CB -0.105 30.120 30.300 -0.125 0.000 0.861 110 R HN 0.522 nan 8.270 nan 0.000 0.440 111 V N -1.029 118.786 119.914 -0.165 0.000 2.949 111 V HA -0.071 4.045 4.120 -0.007 0.000 0.245 111 V C 1.689 177.746 176.094 -0.062 0.000 1.086 111 V CA 0.844 63.084 62.300 -0.099 0.000 1.097 111 V CB 0.642 32.407 31.823 -0.097 0.000 0.762 111 V HN 0.450 nan 8.190 nan 0.000 0.470 112 C N -1.336 117.914 119.300 -0.083 0.000 3.230 112 C HA 0.340 4.796 4.460 -0.007 0.000 0.300 112 C C 1.174 176.142 174.990 -0.037 0.000 1.292 112 C CA -0.546 58.447 59.018 -0.042 0.000 1.707 112 C CB -0.342 27.384 27.740 -0.024 0.000 2.181 112 C HN 0.705 nan 8.230 nan 0.000 0.655 113 E N 0.464 120.630 120.200 -0.056 0.000 3.148 113 E HA -0.351 3.994 4.350 -0.007 0.000 0.288 113 E C 0.047 176.630 176.600 -0.028 0.000 1.422 113 E CA 1.170 57.547 56.400 -0.038 0.000 1.799 113 E CB -1.121 28.569 29.700 -0.017 0.000 1.952 113 E HN 0.402 nan 8.360 nan 0.000 0.525 114 N N 1.533 120.233 118.700 -0.000 0.000 2.410 114 N HA 0.131 4.867 4.740 -0.007 0.000 0.231 114 N C -0.032 175.501 175.510 0.038 0.000 1.172 114 N CA 0.166 53.231 53.050 0.024 0.000 0.849 114 N CB -0.605 37.899 38.487 0.028 0.000 1.116 114 N HN 0.355 nan 8.380 nan 0.000 0.485 115 I N -2.298 118.291 120.570 0.031 0.000 2.993 115 I HA 0.312 4.477 4.170 -0.007 0.000 0.286 115 I C -2.007 174.162 176.117 0.086 0.000 1.215 115 I CA -1.717 59.611 61.300 0.047 0.000 1.393 115 I CB -0.087 37.938 38.000 0.042 0.000 1.371 115 I HN -0.030 nan 8.210 nan 0.000 0.602 116 P HA 0.366 nan 4.420 nan 0.000 0.271 116 P C -0.791 176.645 177.300 0.227 0.000 1.216 116 P CA 0.294 63.512 63.100 0.196 0.000 0.771 116 P CB 0.541 32.308 31.700 0.113 0.000 0.864 117 I N 2.263 122.999 120.570 0.275 0.000 2.569 117 I HA 0.320 4.486 4.170 -0.007 0.000 0.290 117 I C -0.626 175.504 176.117 0.022 0.000 1.088 117 I CA -1.121 60.272 61.300 0.155 0.000 1.047 117 I CB 2.472 40.578 38.000 0.175 0.000 1.237 117 I HN -0.046 nan 8.210 nan 0.000 0.421 118 V N 5.822 125.700 119.914 -0.060 0.000 2.581 118 V HA 0.432 4.547 4.120 -0.007 0.000 0.303 118 V C -0.478 175.538 176.094 -0.130 0.000 1.041 118 V CA -0.743 61.422 62.300 -0.226 0.000 0.907 118 V CB 2.211 33.892 31.823 -0.238 0.000 0.994 118 V HN 0.423 nan 8.190 nan 0.000 0.442 119 L N 4.943 126.098 121.223 -0.113 0.000 2.282 119 L HA 0.654 4.989 4.340 -0.007 0.000 0.288 119 L C -0.600 176.213 176.870 -0.093 0.000 1.033 119 L CA 0.251 55.132 54.840 0.068 0.000 0.807 119 L CB 0.977 43.228 42.059 0.319 0.000 1.209 119 L HN 0.778 nan 8.230 nan 0.000 0.423 120 C N 3.852 123.067 119.300 -0.141 0.000 2.340 120 C HA 0.742 5.198 4.460 -0.007 0.000 0.323 120 C C 0.644 175.320 174.990 -0.522 0.000 1.260 120 C CA -0.898 57.864 59.018 -0.425 0.000 1.464 120 C CB 0.837 28.262 27.740 -0.525 0.000 2.156 120 C HN 0.999 nan 8.230 nan 0.000 0.476 121 G N 3.005 111.444 108.800 -0.603 0.000 2.393 121 G HA2 0.390 4.345 3.960 -0.007 0.000 0.311 121 G HA3 0.390 4.345 3.960 -0.007 0.000 0.311 121 G C -0.429 174.146 174.900 -0.542 0.000 1.067 121 G CA 0.039 44.524 45.100 -1.026 0.000 1.000 121 G HN 0.727 nan 8.290 nan 0.000 0.422 122 N N 1.256 119.652 118.700 -0.507 0.000 2.476 122 N HA 0.309 5.045 4.740 -0.007 0.000 0.275 122 N C 0.596 176.027 175.510 -0.131 0.000 1.190 122 N CA -0.500 52.401 53.050 -0.249 0.000 0.977 122 N CB 0.550 38.906 38.487 -0.218 0.000 1.200 122 N HN 0.540 nan 8.380 nan 0.000 0.515 123 K N -0.628 119.754 120.400 -0.029 0.000 3.299 123 K HA -0.113 4.203 4.320 -0.007 0.000 0.284 123 K C 0.607 177.225 176.600 0.030 0.000 1.235 123 K CA 0.735 57.030 56.287 0.014 0.000 0.833 123 K CB -2.472 30.031 32.500 0.004 0.000 1.330 123 K HN 0.414 nan 8.250 nan 0.000 0.510 124 V N -1.456 118.489 119.914 0.051 0.000 3.444 124 V HA -0.140 3.976 4.120 -0.007 0.000 0.271 124 V C 1.926 178.105 176.094 0.142 0.000 1.188 124 V CA 1.679 64.026 62.300 0.079 0.000 1.168 124 V CB -0.347 31.533 31.823 0.094 0.000 0.810 124 V HN 0.386 nan 8.190 nan 0.000 0.500 125 D N 0.930 121.384 120.400 0.090 0.000 2.269 125 D HA -0.050 4.586 4.640 -0.007 0.000 0.208 125 D C 0.887 177.224 176.300 0.062 0.000 0.963 125 D CA 0.252 54.288 54.000 0.059 0.000 0.864 125 D CB -0.034 40.794 40.800 0.048 0.000 0.936 125 D HN 0.542 nan 8.370 nan 0.000 0.505 126 I N 1.567 122.178 120.570 0.069 0.000 2.452 126 I HA -0.006 4.159 4.170 -0.007 0.000 0.287 126 I C 1.713 177.877 176.117 0.078 0.000 1.079 126 I CA -0.375 60.960 61.300 0.059 0.000 1.387 126 I CB 1.149 39.178 38.000 0.048 0.000 1.404 126 I HN -0.229 nan 8.210 nan 0.000 0.522 127 K N 2.965 123.401 120.400 0.059 0.000 2.032 127 K HA -0.190 4.125 4.320 -0.007 0.000 0.209 127 K C 0.662 177.309 176.600 0.078 0.000 1.048 127 K CA 1.302 57.627 56.287 0.063 0.000 0.927 127 K CB -0.053 32.467 32.500 0.032 0.000 0.712 127 K HN 0.551 nan 8.250 nan 0.000 0.441 128 D N 1.436 121.871 120.400 0.058 0.000 2.608 128 D HA -0.017 4.619 4.640 -0.007 0.000 0.224 128 D C -0.583 175.749 176.300 0.054 0.000 1.123 128 D CA 0.055 54.086 54.000 0.052 0.000 1.030 128 D CB -0.285 40.536 40.800 0.037 0.000 1.093 128 D HN -0.009 nan 8.370 nan 0.000 0.497 129 R N 1.889 122.432 120.500 0.072 0.000 2.438 129 R HA 0.098 4.434 4.340 -0.007 0.000 0.287 129 R C 0.850 177.165 176.300 0.025 0.000 1.077 129 R CA -0.305 55.822 56.100 0.045 0.000 1.034 129 R CB 0.702 31.026 30.300 0.039 0.000 0.993 129 R HN 0.007 nan 8.270 nan 0.000 0.459 130 K N 2.542 122.950 120.400 0.014 0.000 2.306 130 K HA 0.129 4.445 4.320 -0.007 0.000 0.200 130 K C 0.047 176.635 176.600 -0.019 0.000 1.083 130 K CA 0.555 56.846 56.287 0.007 0.000 0.959 130 K CB 0.509 33.021 32.500 0.020 0.000 0.994 130 K HN 0.344 nan 8.250 nan 0.000 0.492 131 V N 4.017 123.921 119.914 -0.018 0.000 2.320 131 V HA 0.191 4.307 4.120 -0.007 0.000 0.265 131 V C 0.165 176.198 176.094 -0.102 0.000 1.048 131 V CA -0.469 61.786 62.300 -0.076 0.000 0.865 131 V CB 0.569 32.378 31.823 -0.024 0.000 1.043 131 V HN 0.078 nan 8.190 nan 0.000 0.474 132 K N 2.620 122.943 120.400 -0.129 0.000 2.132 132 K HA 0.656 4.972 4.320 -0.007 0.000 0.241 132 K C 1.492 178.001 176.600 -0.152 0.000 1.000 132 K CA -0.125 56.086 56.287 -0.126 0.000 0.911 132 K CB 1.260 33.722 32.500 -0.064 0.000 1.093 132 K HN 0.498 nan 8.250 nan 0.000 0.460 133 A N 1.710 124.459 122.820 -0.117 0.000 1.927 133 A HA -0.265 4.051 4.320 -0.007 0.000 0.220 133 A C 1.864 179.376 177.584 -0.119 0.000 1.185 133 A CA 2.187 54.157 52.037 -0.111 0.000 0.639 133 A CB -0.724 18.255 19.000 -0.035 0.000 0.820 133 A HN 0.844 nan 8.150 nan 0.000 0.451 134 K N -1.022 119.323 120.400 -0.092 0.000 2.280 134 K HA -0.002 4.314 4.320 -0.007 0.000 0.202 134 K C 1.571 178.101 176.600 -0.117 0.000 1.047 134 K CA 1.675 57.911 56.287 -0.085 0.000 0.942 134 K CB -0.260 32.205 32.500 -0.058 0.000 0.739 134 K HN 0.265 nan 8.250 nan 0.000 0.457 135 S N 0.703 116.300 115.700 -0.172 0.000 2.524 135 S HA 0.222 4.688 4.470 -0.007 0.000 0.216 135 S C 0.622 175.008 174.600 -0.358 0.000 0.987 135 S CA -0.184 57.877 58.200 -0.233 0.000 0.909 135 S CB 0.026 63.064 63.200 -0.270 0.000 0.781 135 S HN 0.198 nan 8.310 nan 0.000 0.521 136 I N 2.163 122.520 120.570 -0.355 0.000 2.278 136 I HA 0.161 4.327 4.170 -0.007 0.000 0.296 136 I C 0.314 176.408 176.117 -0.040 0.000 1.121 136 I CA -0.034 61.043 61.300 -0.372 0.000 1.267 136 I CB 0.932 38.614 38.000 -0.529 0.000 1.447 136 I HN -0.016 nan 8.210 nan 0.000 0.509 137 V N 5.616 125.593 119.914 0.104 0.000 3.497 137 V HA -0.053 4.062 4.120 -0.007 0.000 0.272 137 V C 1.388 177.460 176.094 -0.037 0.000 1.474 137 V CA 0.057 62.340 62.300 -0.028 0.000 1.025 137 V CB 0.087 31.892 31.823 -0.030 0.000 0.820 137 V HN 0.663 nan 8.190 nan 0.000 0.437 138 F N 2.642 122.622 119.950 0.049 0.000 2.161 138 F HA -0.256 4.265 4.527 -0.010 0.000 0.300 138 F C 2.444 178.190 175.800 -0.090 0.000 1.089 138 F CA 2.664 60.622 58.000 -0.070 0.000 1.282 138 F CB -0.260 38.646 39.000 -0.156 0.000 1.010 138 F HN 0.603 nan 8.300 nan 0.000 0.485 139 H N -1.577 117.445 119.070 -0.079 0.000 2.423 139 H HA 0.018 4.568 4.556 -0.010 0.000 0.297 139 H C 2.196 177.385 175.328 -0.232 0.000 1.075 139 H CA 1.352 57.304 56.048 -0.160 0.000 1.342 139 H CB -0.666 29.074 29.762 -0.037 0.000 1.395 139 H HN 0.195 nan 8.280 nan 0.000 0.530 140 R N 0.849 120.898 120.500 -0.752 0.000 2.148 140 R HA -0.008 4.327 4.340 -0.007 0.000 0.227 140 R C 1.768 177.854 176.300 -0.357 0.000 1.103 140 R CA 1.337 57.125 56.100 -0.519 0.000 0.983 140 R CB -0.021 29.964 30.300 -0.525 0.000 0.874 140 R HN 0.423 nan 8.270 nan 0.000 0.451 141 K N -0.022 120.128 120.400 -0.416 0.000 2.432 141 K HA 0.021 4.336 4.320 -0.007 0.000 0.196 141 K C 1.210 177.560 176.600 -0.416 0.000 1.038 141 K CA 0.630 56.687 56.287 -0.383 0.000 0.986 141 K CB 0.393 32.648 32.500 -0.407 0.000 0.782 141 K HN -0.091 nan 8.250 nan 0.000 0.485 142 K N -0.008 120.106 120.400 -0.477 0.000 2.517 142 K HA 0.074 4.390 4.320 -0.007 0.000 0.210 142 K C -0.315 176.166 176.600 -0.198 0.000 1.166 142 K CA 0.062 56.087 56.287 -0.437 0.000 1.030 142 K CB 0.909 32.890 32.500 -0.865 0.000 0.974 142 K HN 0.009 nan 8.250 nan 0.000 0.585 143 N N 0.863 119.479 118.700 -0.139 0.000 2.926 143 N HA -0.138 4.598 4.740 -0.007 0.000 0.249 143 N C -1.202 174.320 175.510 0.020 0.000 1.100 143 N CA 0.436 53.472 53.050 -0.023 0.000 0.777 143 N CB -1.618 36.885 38.487 0.027 0.000 1.112 143 N HN 0.155 nan 8.380 nan 0.000 0.552 144 L N -0.215 120.981 121.223 -0.046 0.000 2.331 144 L HA 0.582 4.917 4.340 -0.007 0.000 0.275 144 L C 0.736 177.478 176.870 -0.212 0.000 1.022 144 L CA -1.062 53.727 54.840 -0.083 0.000 0.812 144 L CB 1.516 43.576 42.059 0.002 0.000 1.257 144 L HN 0.142 nan 8.230 nan 0.000 0.435 145 Q N 1.378 120.782 119.800 -0.660 0.000 2.230 145 Q HA 0.300 4.636 4.340 -0.007 0.000 0.248 145 Q C -1.608 173.989 176.000 -0.672 0.000 0.915 145 Q CA -0.107 55.172 55.803 -0.875 0.000 0.900 145 Q CB 1.338 28.909 28.738 -1.944 0.000 1.229 145 Q HN 0.424 nan 8.270 nan 0.000 0.439 146 Y N 3.322 123.107 120.300 -0.859 0.000 2.429 146 Y HA 0.587 5.136 4.550 -0.002 0.000 0.342 146 Y C -1.898 173.445 175.900 -0.928 0.000 1.004 146 Y CA -0.857 56.753 58.100 -0.817 0.000 1.075 146 Y CB 1.195 38.962 38.460 -1.155 0.000 1.214 146 Y HN 0.701 nan 8.280 nan 0.000 0.455 147 Y N 2.909 122.345 120.300 -1.441 0.000 2.457 147 Y HA 0.288 4.834 4.550 -0.007 0.000 0.343 147 Y C -0.573 174.580 175.900 -1.246 0.000 0.994 147 Y CA -1.403 56.059 58.100 -1.065 0.000 1.031 147 Y CB 1.382 39.475 38.460 -0.613 0.000 1.246 147 Y HN 0.572 nan 8.280 nan 0.000 0.449 148 D N 3.757 123.897 120.400 -0.434 0.000 2.424 148 D HA 0.369 5.005 4.640 -0.007 0.000 0.244 148 D C -0.124 176.104 176.300 -0.119 0.000 1.134 148 D CA 0.500 54.422 54.000 -0.129 0.000 0.881 148 D CB 0.658 41.569 40.800 0.184 0.000 1.191 148 D HN 0.563 nan 8.370 nan 0.000 0.445 149 I N -2.204 118.312 120.570 -0.090 0.000 3.074 149 I HA 0.593 4.759 4.170 -0.007 0.000 0.310 149 I C -0.699 175.522 176.117 0.174 0.000 1.153 149 I CA -0.953 60.349 61.300 0.003 0.000 0.993 149 I CB 2.414 40.340 38.000 -0.123 0.000 1.237 149 I HN 0.156 nan 8.210 nan 0.000 0.443 150 S N 2.152 118.030 115.700 0.297 0.000 2.746 150 S HA 0.644 5.109 4.470 -0.007 0.000 0.273 150 S C 0.603 175.367 174.600 0.274 0.000 1.172 150 S CA 0.046 58.392 58.200 0.244 0.000 1.116 150 S CB 1.325 64.670 63.200 0.242 0.000 1.057 150 S HN 1.000 nan 8.310 nan 0.000 0.483 151 A N 5.345 128.332 122.820 0.278 0.000 1.917 151 A HA -0.082 4.233 4.320 -0.007 0.000 0.219 151 A C 2.128 179.831 177.584 0.198 0.000 1.182 151 A CA 1.326 53.572 52.037 0.348 0.000 0.633 151 A CB -0.383 18.829 19.000 0.353 0.000 0.819 151 A HN 0.714 nan 8.150 nan 0.000 0.448 152 K N 0.191 120.677 120.400 0.143 0.000 2.288 152 K HA -0.047 4.269 4.320 -0.007 0.000 0.201 152 K C 1.837 178.486 176.600 0.080 0.000 1.048 152 K CA 1.389 57.730 56.287 0.090 0.000 0.956 152 K CB -0.185 32.358 32.500 0.071 0.000 0.746 152 K HN 0.690 nan 8.250 nan 0.000 0.461 153 S N -0.255 115.515 115.700 0.117 0.000 2.539 153 S HA 0.091 4.556 4.470 -0.007 0.000 0.221 153 S C 0.341 175.025 174.600 0.140 0.000 0.987 153 S CA -0.321 57.946 58.200 0.112 0.000 0.929 153 S CB 0.122 63.390 63.200 0.114 0.000 0.832 153 S HN 0.143 nan 8.310 nan 0.000 0.492 154 N N -0.070 118.726 118.700 0.161 0.000 2.878 154 N HA -0.202 4.534 4.740 -0.007 0.000 0.247 154 N C -0.459 175.220 175.510 0.281 0.000 1.021 154 N CA 1.028 54.182 53.050 0.173 0.000 0.873 154 N CB -2.070 36.445 38.487 0.047 0.000 1.128 154 N HN 0.713 nan 8.380 nan 0.000 0.571 155 Y N 2.546 122.946 120.300 0.166 0.000 2.650 155 Y HA 0.133 4.678 4.550 -0.008 0.000 0.331 155 Y C 0.987 176.989 175.900 0.170 0.000 1.165 155 Y CA 0.162 58.350 58.100 0.147 0.000 1.473 155 Y CB -0.021 38.509 38.460 0.116 0.000 1.224 155 Y HN 0.156 nan 8.280 nan 0.000 0.533 156 N N 4.003 122.484 118.700 -0.366 0.000 2.741 156 N HA -0.328 4.407 4.740 -0.007 0.000 0.251 156 N C 0.644 176.112 175.510 -0.070 0.000 1.112 156 N CA 1.274 54.087 53.050 -0.396 0.000 0.750 156 N CB -1.943 36.107 38.487 -0.729 0.000 1.119 156 N HN 0.802 nan 8.380 nan 0.000 0.561 157 F N 2.010 121.991 119.950 0.052 0.000 2.091 157 F HA -0.243 4.279 4.527 -0.008 0.000 0.299 157 F C 2.366 178.372 175.800 0.344 0.000 1.103 157 F CA 2.335 60.476 58.000 0.234 0.000 1.228 157 F CB 0.102 39.187 39.000 0.143 0.000 0.984 157 F HN 0.257 nan 8.300 nan 0.000 0.477 158 E N 0.498 120.863 120.200 0.276 0.000 2.358 158 E HA -0.148 4.198 4.350 -0.007 0.000 0.195 158 E C 1.732 178.394 176.600 0.103 0.000 1.010 158 E CA 0.624 57.242 56.400 0.362 0.000 0.856 158 E CB -0.500 29.521 29.700 0.536 0.000 0.795 158 E HN 0.370 nan 8.360 nan 0.000 0.504 159 K N 0.850 121.117 120.400 -0.221 0.000 2.009 159 K HA -0.079 4.237 4.320 -0.007 0.000 0.210 159 K C -0.372 175.874 176.600 -0.590 0.000 1.049 159 K CA 1.543 57.449 56.287 -0.635 0.000 0.929 159 K CB -1.504 30.185 32.500 -1.353 0.000 0.714 159 K HN 0.248 nan 8.250 nan 0.000 0.440 160 P HA -0.099 nan 4.420 nan 0.000 0.216 160 P C 1.370 178.406 177.300 -0.440 0.000 1.153 160 P CA 1.200 64.043 63.100 -0.427 0.000 0.848 160 P CB -0.145 31.163 31.700 -0.653 0.000 0.787 161 F N -1.213 118.530 119.950 -0.345 0.000 2.186 161 F HA -0.090 4.434 4.527 -0.006 0.000 0.299 161 F C 2.202 177.896 175.800 -0.176 0.000 1.090 161 F CA 0.821 58.499 58.000 -0.536 0.000 1.307 161 F CB -1.467 36.960 39.000 -0.955 0.000 1.019 161 F HN -0.151 nan 8.300 nan 0.000 0.489 162 L N -1.055 120.155 121.223 -0.021 0.000 2.109 162 L HA -0.132 4.204 4.340 -0.007 0.000 0.207 162 L C 2.098 178.895 176.870 -0.122 0.000 1.086 162 L CA 1.503 56.126 54.840 -0.362 0.000 0.760 162 L CB -0.938 40.721 42.059 -0.667 0.000 0.910 162 L HN 0.297 nan 8.230 nan 0.000 0.437 163 W N -0.050 121.153 121.300 -0.162 0.000 2.355 163 W HA -0.194 4.464 4.660 -0.003 0.000 0.309 163 W C 2.209 178.689 176.519 -0.064 0.000 1.206 163 W CA 2.012 59.319 57.345 -0.063 0.000 1.284 163 W CB -0.153 29.342 29.460 0.059 0.000 1.145 163 W HN 0.102 nan 8.180 nan 0.000 0.502 164 L N 0.363 121.683 121.223 0.162 0.000 2.046 164 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 164 L C 2.710 179.553 176.870 -0.045 0.000 1.077 164 L CA 1.394 56.248 54.840 0.024 0.000 0.747 164 L CB -1.374 40.694 42.059 0.016 0.000 0.896 164 L HN 0.106 nan 8.230 nan 0.000 0.432 165 A N 0.268 123.158 122.820 0.116 0.000 1.877 165 A HA -0.221 4.095 4.320 -0.007 0.000 0.216 165 A C 2.368 179.902 177.584 -0.084 0.000 1.186 165 A CA 1.599 53.707 52.037 0.119 0.000 0.620 165 A CB -0.498 18.670 19.000 0.281 0.000 0.822 165 A HN 0.320 nan 8.150 nan 0.000 0.443 166 R N -0.462 119.934 120.500 -0.175 0.000 2.105 166 R HA -0.107 4.229 4.340 -0.007 0.000 0.239 166 R C 2.071 178.192 176.300 -0.298 0.000 1.135 166 R CA 1.447 57.408 56.100 -0.231 0.000 0.967 166 R CB -0.181 29.949 30.300 -0.283 0.000 0.861 166 R HN 0.336 nan 8.270 nan 0.000 0.442 167 K N 0.622 120.752 120.400 -0.449 0.000 2.062 167 K HA -0.046 4.270 4.320 -0.007 0.000 0.205 167 K C 2.152 178.588 176.600 -0.274 0.000 1.051 167 K CA 1.045 57.058 56.287 -0.457 0.000 0.941 167 K CB -0.172 31.909 32.500 -0.700 0.000 0.719 167 K HN 0.210 nan 8.250 nan 0.000 0.440 168 L N 0.719 121.777 121.223 -0.276 0.000 2.072 168 L HA -0.090 4.245 4.340 -0.007 0.000 0.205 168 L C 2.166 178.974 176.870 -0.103 0.000 1.079 168 L CA 0.611 55.291 54.840 -0.267 0.000 0.752 168 L CB -0.259 41.386 42.059 -0.690 0.000 0.906 168 L HN 0.045 nan 8.230 nan 0.000 0.436 169 I N -0.102 120.426 120.570 -0.071 0.000 2.761 169 I HA 0.011 4.177 4.170 -0.007 0.000 0.261 169 I C 1.525 177.632 176.117 -0.016 0.000 1.198 169 I CA 1.055 62.366 61.300 0.019 0.000 1.482 169 I CB -1.530 36.495 38.000 0.043 0.000 1.100 169 I HN 0.434 nan 8.210 nan 0.000 0.445 170 G N 2.336 111.096 108.800 -0.068 0.000 2.256 170 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.272 170 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.272 170 G C -0.166 174.701 174.900 -0.055 0.000 1.076 170 G CA 0.424 45.483 45.100 -0.068 0.000 0.882 170 G HN 0.418 nan 8.290 nan 0.000 0.497 171 D N -0.534 119.826 120.400 -0.068 0.000 2.402 171 D HA 0.494 5.130 4.640 -0.007 0.000 0.252 171 D C -1.367 174.890 176.300 -0.072 0.000 1.294 171 D CA -2.024 51.947 54.000 -0.049 0.000 0.948 171 D CB 1.627 42.415 40.800 -0.021 0.000 1.202 171 D HN 0.029 nan 8.370 nan 0.000 0.561 172 P HA 0.062 nan 4.420 nan 0.000 0.230 172 P C 0.450 177.718 177.300 -0.055 0.000 1.158 172 P CA 0.491 63.546 63.100 -0.075 0.000 0.769 172 P CB 0.376 32.044 31.700 -0.053 0.000 0.807 173 N N -1.009 117.668 118.700 -0.039 0.000 2.230 173 N HA 0.066 4.802 4.740 -0.007 0.000 0.202 173 N C 0.256 175.752 175.510 -0.024 0.000 1.119 173 N CA -0.230 52.806 53.050 -0.024 0.000 0.851 173 N CB 0.027 38.509 38.487 -0.009 0.000 0.990 173 N HN 0.137 nan 8.380 nan 0.000 0.497 174 L N 2.113 123.313 121.223 -0.038 0.000 2.490 174 L HA 0.026 4.362 4.340 -0.007 0.000 0.274 174 L C 0.265 177.095 176.870 -0.068 0.000 1.201 174 L CA 0.753 55.577 54.840 -0.028 0.000 0.869 174 L CB 0.298 42.339 42.059 -0.031 0.000 1.123 174 L HN 0.015 nan 8.230 nan 0.000 0.484 175 E N 3.623 123.813 120.200 -0.016 0.000 2.369 175 E HA 0.349 4.695 4.350 -0.007 0.000 0.270 175 E C -1.265 175.405 176.600 0.116 0.000 0.909 175 E CA -0.638 55.741 56.400 -0.035 0.000 0.775 175 E CB 1.509 31.227 29.700 0.030 0.000 1.270 175 E HN 0.210 nan 8.360 nan 0.000 0.445 176 F N 1.013 121.033 119.950 0.117 0.000 2.420 176 F HA 0.090 4.612 4.527 -0.007 0.000 0.352 176 F C 1.678 177.563 175.800 0.141 0.000 1.108 176 F CA -0.797 57.303 58.000 0.166 0.000 1.162 176 F CB 0.554 39.685 39.000 0.218 0.000 1.118 176 F HN 0.199 nan 8.300 nan 0.000 0.510 177 V N 2.396 122.517 119.914 0.345 0.000 2.427 177 V HA -0.008 4.107 4.120 -0.007 0.000 0.248 177 V C 1.035 177.237 176.094 0.180 0.000 1.051 177 V CA 1.699 64.125 62.300 0.210 0.000 1.048 177 V CB -0.724 31.199 31.823 0.166 0.000 0.666 177 V HN 0.798 nan 8.190 nan 0.000 0.456 178 A N -1.386 121.560 122.820 0.209 0.000 2.612 178 A HA 0.688 5.004 4.320 -0.007 0.000 0.293 178 A C -0.740 176.941 177.584 0.162 0.000 1.075 178 A CA -0.691 51.436 52.037 0.149 0.000 0.680 178 A CB 1.153 20.201 19.000 0.080 0.000 1.279 178 A HN 0.002 nan 8.150 nan 0.000 0.411 179 M N 1.605 121.280 119.600 0.126 0.000 2.243 179 M HA 0.279 4.755 4.480 -0.007 0.000 0.341 179 M C -2.021 174.262 176.300 -0.029 0.000 1.130 179 M CA -1.466 53.897 55.300 0.104 0.000 1.162 179 M CB -0.484 32.176 32.600 0.100 0.000 1.497 179 M HN 0.441 nan 8.290 nan 0.000 0.456 180 P HA 0.200 nan 4.420 nan 0.000 0.271 180 P C -0.936 176.154 177.300 -0.350 0.000 1.233 180 P CA -0.432 62.445 63.100 -0.371 0.000 0.789 180 P CB 0.309 31.573 31.700 -0.726 0.000 0.951 181 A N 2.276 124.866 122.820 -0.383 0.000 2.451 181 A HA 0.366 4.682 4.320 -0.007 0.000 0.266 181 A C -0.121 177.226 177.584 -0.395 0.000 1.119 181 A CA -0.041 51.814 52.037 -0.303 0.000 0.786 181 A CB -0.874 17.985 19.000 -0.235 0.000 1.061 181 A HN 0.459 nan 8.150 nan 0.000 0.503 182 L N 2.036 123.068 121.223 -0.320 0.000 2.330 182 L HA 0.642 4.978 4.340 -0.007 0.000 0.271 182 L C 0.836 177.564 176.870 -0.237 0.000 1.013 182 L CA -0.945 53.677 54.840 -0.363 0.000 0.816 182 L CB 1.772 43.585 42.059 -0.410 0.000 1.287 182 L HN 0.771 nan 8.230 nan 0.000 0.435 183 A N 2.707 125.396 122.820 -0.219 0.000 2.540 183 A HA 0.341 4.656 4.320 -0.007 0.000 0.239 183 A C -2.288 175.227 177.584 -0.115 0.000 1.061 183 A CA -0.673 51.282 52.037 -0.138 0.000 0.758 183 A CB -0.762 18.171 19.000 -0.112 0.000 0.991 183 A HN 0.391 nan 8.150 nan 0.000 0.502 184 P HA 0.219 nan 4.420 nan 0.000 0.269 184 P C -2.428 174.850 177.300 -0.037 0.000 1.209 184 P CA -0.795 62.273 63.100 -0.054 0.000 0.776 184 P CB -0.257 31.419 31.700 -0.040 0.000 0.876 185 P HA -0.004 nan 4.420 nan 0.000 0.264 185 P C 0.464 177.766 177.300 0.003 0.000 1.183 185 P CA 0.610 63.711 63.100 0.002 0.000 0.763 185 P CB 0.406 32.117 31.700 0.019 0.000 0.807 186 E N 0.904 121.110 120.200 0.011 0.000 2.276 186 E HA 0.053 4.398 4.350 -0.007 0.000 0.193 186 E C 0.561 177.171 176.600 0.016 0.000 0.983 186 E CA 0.382 56.788 56.400 0.011 0.000 0.861 186 E CB 0.330 30.038 29.700 0.014 0.000 0.817 186 E HN 0.354 nan 8.360 nan 0.000 0.485 187 V N -1.877 118.051 119.914 0.023 0.000 2.914 187 V HA 0.483 4.599 4.120 -0.007 0.000 0.314 187 V C -0.160 175.948 176.094 0.023 0.000 1.084 187 V CA -1.149 61.164 62.300 0.022 0.000 0.963 187 V CB 2.036 33.876 31.823 0.028 0.000 1.025 187 V HN -0.259 nan 8.190 nan 0.000 0.432 188 V N 3.930 123.851 119.914 0.013 0.000 2.498 188 V HA 0.400 4.516 4.120 -0.007 0.000 0.279 188 V C 0.274 176.365 176.094 -0.005 0.000 1.048 188 V CA -0.140 62.164 62.300 0.007 0.000 0.967 188 V CB 1.253 33.075 31.823 -0.002 0.000 0.988 188 V HN 0.966 nan 8.190 nan 0.000 0.473 189 M N 4.884 124.478 119.600 -0.011 0.000 2.069 189 M HA 0.328 4.804 4.480 -0.007 0.000 0.349 189 M C -0.207 176.038 176.300 -0.091 0.000 1.194 189 M CA -0.643 54.616 55.300 -0.069 0.000 1.081 189 M CB 0.266 32.804 32.600 -0.104 0.000 1.500 189 M HN 0.696 nan 8.290 nan 0.000 0.438 190 D N 6.818 127.160 120.400 -0.098 0.000 2.502 190 D HA 0.048 4.683 4.640 -0.007 0.000 0.249 190 D C -1.819 174.410 176.300 -0.119 0.000 1.188 190 D CA -1.023 52.921 54.000 -0.094 0.000 0.890 190 D CB 1.105 41.847 40.800 -0.098 0.000 1.140 190 D HN 0.408 nan 8.370 nan 0.000 0.505 191 P HA -0.116 nan 4.420 nan 0.000 0.218 191 P C 0.858 178.117 177.300 -0.068 0.000 1.148 191 P CA 1.434 64.502 63.100 -0.054 0.000 0.822 191 P CB 0.121 31.811 31.700 -0.017 0.000 0.784 192 A N -0.604 122.167 122.820 -0.081 0.000 1.898 192 A HA -0.151 4.165 4.320 -0.007 0.000 0.216 192 A C 2.120 179.612 177.584 -0.152 0.000 1.181 192 A CA 1.303 53.285 52.037 -0.091 0.000 0.620 192 A CB -1.605 17.346 19.000 -0.081 0.000 0.819 192 A HN 0.154 nan 8.150 nan 0.000 0.442 193 L N -0.103 120.989 121.223 -0.219 0.000 2.046 193 L HA -0.074 4.262 4.340 -0.007 0.000 0.208 193 L C 2.686 179.284 176.870 -0.455 0.000 1.077 193 L CA 2.185 56.780 54.840 -0.407 0.000 0.747 193 L CB -0.787 41.028 42.059 -0.406 0.000 0.896 193 L HN 0.350 nan 8.230 nan 0.000 0.432 194 A N -0.432 122.215 122.820 -0.288 0.000 1.883 194 A HA -0.177 4.139 4.320 -0.007 0.000 0.217 194 A C 2.472 180.073 177.584 0.028 0.000 1.186 194 A CA 2.101 54.032 52.037 -0.177 0.000 0.624 194 A CB -1.281 17.568 19.000 -0.252 0.000 0.822 194 A HN 0.593 nan 8.150 nan 0.000 0.444 195 A N -0.775 122.043 122.820 -0.003 0.000 1.883 195 A HA -0.267 4.048 4.320 -0.007 0.000 0.217 195 A C 2.250 179.876 177.584 0.071 0.000 1.186 195 A CA 1.993 54.060 52.037 0.049 0.000 0.624 195 A CB -0.701 18.305 19.000 0.009 0.000 0.822 195 A HN 0.696 nan 8.150 nan 0.000 0.444 196 Q N -1.849 117.942 119.800 -0.015 0.000 2.050 196 Q HA -0.231 4.105 4.340 -0.007 0.000 0.202 196 Q C 1.905 178.009 176.000 0.174 0.000 0.980 196 Q CA 1.944 57.762 55.803 0.025 0.000 0.840 196 Q CB -0.314 28.356 28.738 -0.114 0.000 0.898 196 Q HN 0.687 nan 8.270 nan 0.000 0.424 197 Y N 1.231 121.587 120.300 0.093 0.000 2.181 197 Y HA -0.166 4.378 4.550 -0.010 0.000 0.288 197 Y C 2.077 178.062 175.900 0.143 0.000 1.146 197 Y CA 1.414 59.579 58.100 0.108 0.000 1.164 197 Y CB -0.443 38.077 38.460 0.101 0.000 0.982 197 Y HN 0.294 nan 8.280 nan 0.000 0.515 198 E N -1.475 118.922 120.200 0.329 0.000 2.106 198 E HA -0.232 4.114 4.350 -0.007 0.000 0.192 198 E C 1.933 178.662 176.600 0.216 0.000 0.984 198 E CA 1.286 57.842 56.400 0.259 0.000 0.806 198 E CB -0.231 29.615 29.700 0.243 0.000 0.750 198 E HN 0.524 nan 8.360 nan 0.000 0.458 199 H N 1.000 120.145 119.070 0.126 0.000 2.363 199 H HA -0.088 4.463 4.556 -0.008 0.000 0.301 199 H C 1.428 176.812 175.328 0.093 0.000 1.074 199 H CA 1.712 57.815 56.048 0.091 0.000 1.354 199 H CB 0.062 29.864 29.762 0.067 0.000 1.397 199 H HN 0.034 nan 8.280 nan 0.000 0.516 200 D N 0.212 120.679 120.400 0.111 0.000 2.149 200 D HA -0.156 4.480 4.640 -0.007 0.000 0.198 200 D C 2.319 178.617 176.300 -0.004 0.000 0.990 200 D CA 1.072 55.100 54.000 0.046 0.000 0.839 200 D CB -0.232 40.666 40.800 0.163 0.000 0.948 200 D HN 0.412 nan 8.370 nan 0.000 0.460 201 L N 0.597 121.849 121.223 0.048 0.000 2.109 201 L HA -0.120 4.216 4.340 -0.007 0.000 0.207 201 L C 2.333 179.201 176.870 -0.004 0.000 1.086 201 L CA 0.998 55.861 54.840 0.039 0.000 0.760 201 L CB -0.239 41.882 42.059 0.104 0.000 0.910 201 L HN -0.012 nan 8.230 nan 0.000 0.437 202 E N -0.437 119.744 120.200 -0.032 0.000 2.051 202 E HA -0.207 4.139 4.350 -0.007 0.000 0.192 202 E C 2.256 178.789 176.600 -0.112 0.000 0.991 202 E CA 1.433 57.798 56.400 -0.059 0.000 0.799 202 E CB -0.169 29.497 29.700 -0.056 0.000 0.748 202 E HN 0.229 nan 8.360 nan 0.000 0.449 203 V N 1.530 121.314 119.914 -0.216 0.000 2.287 203 V HA -0.308 3.808 4.120 -0.007 0.000 0.248 203 V C 2.367 178.406 176.094 -0.091 0.000 1.053 203 V CA 1.951 64.144 62.300 -0.178 0.000 1.027 203 V CB -0.806 30.882 31.823 -0.225 0.000 0.646 203 V HN 0.349 nan 8.190 nan 0.000 0.447 204 A N -0.532 122.244 122.820 -0.073 0.000 1.940 204 A HA -0.306 4.010 4.320 -0.007 0.000 0.219 204 A C 2.159 179.717 177.584 -0.045 0.000 1.176 204 A CA 2.136 54.142 52.037 -0.052 0.000 0.631 204 A CB -0.570 18.404 19.000 -0.044 0.000 0.814 204 A HN 0.542 nan 8.150 nan 0.000 0.446 205 Q N 0.201 119.982 119.800 -0.032 0.000 2.291 205 Q HA -0.121 4.215 4.340 -0.007 0.000 0.206 205 Q C 1.951 177.929 176.000 -0.036 0.000 0.976 205 Q CA 2.339 58.128 55.803 -0.024 0.000 0.875 205 Q CB -0.743 27.993 28.738 -0.003 0.000 0.927 205 Q HN 0.752 nan 8.270 nan 0.000 0.450 206 T N -3.966 110.565 114.554 -0.038 0.000 3.054 206 T HA 0.084 4.430 4.350 -0.007 0.000 0.259 206 T C 0.650 175.327 174.700 -0.037 0.000 1.092 206 T CA 0.431 62.511 62.100 -0.034 0.000 1.121 206 T CB -0.390 68.461 68.868 -0.029 0.000 0.912 206 T HN 0.104 nan 8.240 nan 0.000 0.489 207 T N 3.374 117.902 114.554 -0.043 0.000 2.888 207 T HA 0.575 4.921 4.350 -0.007 0.000 0.301 207 T C 0.790 175.460 174.700 -0.049 0.000 1.001 207 T CA -0.126 61.949 62.100 -0.042 0.000 1.147 207 T CB 0.788 69.629 68.868 -0.045 0.000 0.931 207 T HN 0.622 nan 8.240 nan 0.000 0.541 208 A N 0.000 122.794 122.820 -0.044 0.000 2.254 208 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 208 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 208 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486