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 2xqe_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.317 177.300 0.028 0.000 1.155 2 P CA 0.000 63.118 63.100 0.030 0.000 0.800 2 P CB 0.000 31.723 31.700 0.038 0.000 0.726 3 L N 1.118 122.354 121.223 0.023 0.000 4.993 3 L HA 0.199 4.539 4.340 -0.000 0.000 0.513 3 L C -1.528 175.340 176.870 -0.003 0.000 0.786 3 L CA 0.633 55.482 54.840 0.015 0.000 2.129 3 L CB 0.370 42.437 42.059 0.014 0.000 2.129 3 L HN 0.566 nan 8.230 nan 0.000 0.597 4 D N 0.215 120.613 120.400 -0.004 0.000 2.970 4 D HA 0.565 5.205 4.640 -0.000 0.000 0.230 4 D C -0.604 175.689 176.300 -0.012 0.000 1.276 4 D CA -0.281 53.706 54.000 -0.022 0.000 0.910 4 D CB 1.937 42.733 40.800 -0.006 0.000 1.590 4 D HN -0.089 nan 8.370 nan 0.000 0.551 5 V N 0.719 120.612 119.914 -0.036 0.000 3.204 5 V HA 0.641 4.761 4.120 -0.000 0.000 0.316 5 V C 1.731 177.830 176.094 0.008 0.000 1.160 5 V CA -0.286 62.020 62.300 0.011 0.000 1.044 5 V CB 1.176 33.038 31.823 0.064 0.000 1.136 5 V HN 0.777 nan 8.190 nan 0.000 0.455 6 A N -0.371 122.477 122.820 0.046 0.000 1.902 6 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 6 A C 1.872 179.495 177.584 0.065 0.000 1.181 6 A CA 1.587 53.656 52.037 0.053 0.000 0.623 6 A CB -0.572 18.467 19.000 0.065 0.000 0.818 6 A HN 0.715 nan 8.150 nan 0.000 0.443 7 L N -1.074 120.220 121.223 0.119 0.000 2.023 7 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 7 L C 2.570 179.399 176.870 -0.067 0.000 1.073 7 L CA 1.819 56.778 54.840 0.197 0.000 0.745 7 L CB -0.553 41.808 42.059 0.503 0.000 0.900 7 L HN 0.442 nan 8.230 nan 0.000 0.435 8 K N 0.461 120.596 120.400 -0.441 0.000 2.049 8 K HA -0.302 4.018 4.320 -0.000 0.000 0.219 8 K C 2.315 178.616 176.600 -0.500 0.000 1.056 8 K CA 2.050 57.734 56.287 -1.005 0.000 0.946 8 K CB -0.222 31.837 32.500 -0.735 0.000 0.723 8 K HN 0.029 nan 8.250 nan 0.000 0.453 9 R N -0.015 120.394 120.500 -0.153 0.000 2.075 9 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 9 R C 1.710 178.021 176.300 0.018 0.000 1.126 9 R CA 1.554 57.671 56.100 0.030 0.000 0.963 9 R CB -0.072 30.255 30.300 0.045 0.000 0.858 9 R HN -0.026 nan 8.270 nan 0.000 0.435 10 K N -0.398 120.014 120.400 0.019 0.000 2.585 10 K HA -0.144 4.176 4.320 -0.000 0.000 0.194 10 K C 1.087 177.742 176.600 0.092 0.000 1.037 10 K CA 0.654 56.980 56.287 0.064 0.000 0.964 10 K CB -0.224 32.333 32.500 0.095 0.000 0.787 10 K HN 0.283 nan 8.250 nan 0.000 0.488 11 Y N -1.223 118.998 120.300 -0.132 0.000 2.284 11 Y HA -0.012 4.538 4.550 -0.000 0.000 0.293 11 Y C 1.361 177.184 175.900 -0.128 0.000 1.140 11 Y CA 0.906 58.915 58.100 -0.152 0.000 1.153 11 Y CB -0.336 37.919 38.460 -0.342 0.000 1.114 11 Y HN 0.059 nan 8.280 nan 0.000 0.521 12 Y N 1.522 121.730 120.300 -0.155 0.000 2.062 12 Y HA -0.233 4.317 4.550 -0.000 0.000 0.272 12 Y C 2.605 178.404 175.900 -0.168 0.000 1.117 12 Y CA 1.524 59.483 58.100 -0.235 0.000 1.095 12 Y CB -0.892 37.501 38.460 -0.113 0.000 0.985 12 Y HN 0.246 nan 8.280 nan 0.000 0.479 13 E N 0.458 120.720 120.200 0.103 0.000 2.448 13 E HA -0.214 4.136 4.350 -0.000 0.000 0.203 13 E C 0.746 177.349 176.600 0.005 0.000 1.046 13 E CA 1.630 58.052 56.400 0.037 0.000 0.871 13 E CB -0.161 29.564 29.700 0.043 0.000 0.790 13 E HN 0.683 nan 8.360 nan 0.000 0.545 14 E N -0.354 119.835 120.200 -0.018 0.000 3.823 14 E HA 0.011 4.361 4.350 -0.000 0.000 0.225 14 E C 1.969 178.546 176.600 -0.039 0.000 1.257 14 E CA 0.492 56.884 56.400 -0.013 0.000 1.684 14 E CB 0.210 29.923 29.700 0.022 0.000 1.550 14 E HN 0.060 nan 8.360 nan 0.000 0.709 15 V N 2.674 122.550 119.914 -0.063 0.000 2.252 15 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 15 V C 2.353 178.357 176.094 -0.150 0.000 1.056 15 V CA 1.804 64.066 62.300 -0.064 0.000 1.022 15 V CB -0.633 31.195 31.823 0.009 0.000 0.641 15 V HN 0.191 nan 8.190 nan 0.000 0.445 16 R N 0.375 120.670 120.500 -0.343 0.000 2.103 16 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 16 R C 0.503 176.761 176.300 -0.070 0.000 1.132 16 R CA 2.413 58.371 56.100 -0.237 0.000 0.925 16 R CB -2.334 27.810 30.300 -0.259 0.000 0.842 16 R HN 0.480 nan 8.270 nan 0.000 0.430 17 P HA -0.182 nan 4.420 nan 0.000 0.217 17 P C 1.046 178.342 177.300 -0.007 0.000 1.151 17 P CA 1.475 64.560 63.100 -0.024 0.000 0.849 17 P CB 0.062 31.747 31.700 -0.025 0.000 0.787 18 E N -0.120 120.078 120.200 -0.004 0.000 2.072 18 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 18 E C 2.228 178.853 176.600 0.043 0.000 0.982 18 E CA 0.695 57.099 56.400 0.008 0.000 0.803 18 E CB -1.011 28.698 29.700 0.015 0.000 0.755 18 E HN 0.120 nan 8.360 nan 0.000 0.453 19 L N 0.297 121.576 121.223 0.093 0.000 1.921 19 L HA -0.204 4.136 4.340 -0.000 0.000 0.219 19 L C 2.532 179.547 176.870 0.241 0.000 1.081 19 L CA 1.616 56.592 54.840 0.226 0.000 0.771 19 L CB -0.759 41.432 42.059 0.221 0.000 0.888 19 L HN 0.201 nan 8.230 nan 0.000 0.433 20 I N -0.540 120.171 120.570 0.235 0.000 2.147 20 I HA -0.418 3.752 4.170 -0.000 0.000 0.245 20 I C 2.928 179.086 176.117 0.068 0.000 1.059 20 I CA 1.578 63.027 61.300 0.248 0.000 1.320 20 I CB -0.551 37.532 38.000 0.138 0.000 1.021 20 I HN 0.423 nan 8.210 nan 0.000 0.415 21 R N 0.950 121.464 120.500 0.024 0.000 2.062 21 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 21 R C 2.381 178.622 176.300 -0.098 0.000 1.128 21 R CA 1.240 57.319 56.100 -0.035 0.000 0.960 21 R CB -0.434 29.848 30.300 -0.029 0.000 0.855 21 R HN 0.257 nan 8.270 nan 0.000 0.432 22 R N -0.136 120.304 120.500 -0.100 0.000 2.094 22 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 22 R C 2.062 178.084 176.300 -0.462 0.000 1.137 22 R CA 1.843 57.788 56.100 -0.259 0.000 0.943 22 R CB -0.515 29.639 30.300 -0.243 0.000 0.850 22 R HN 0.225 nan 8.270 nan 0.000 0.433 23 F N -1.243 118.498 119.950 -0.347 0.000 2.698 23 F HA 0.255 4.782 4.527 -0.000 0.000 0.295 23 F C 1.153 176.620 175.800 -0.555 0.000 1.124 23 F CA 0.730 58.435 58.000 -0.492 0.000 1.426 23 F CB 0.306 38.890 39.000 -0.692 0.000 1.120 23 F HN 0.299 nan 8.300 nan 0.000 0.583 24 G N 0.518 109.080 108.800 -0.396 0.000 2.871 24 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.262 24 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.262 24 G C -0.879 173.905 174.900 -0.193 0.000 1.126 24 G CA -0.835 44.127 45.100 -0.231 0.000 1.130 24 G HN 0.110 nan 8.290 nan 0.000 0.549 25 Y N -0.177 120.168 120.300 0.074 0.000 2.567 25 Y HA 0.639 5.189 4.550 -0.000 0.000 0.333 25 Y C 1.408 177.330 175.900 0.038 0.000 1.106 25 Y CA -0.973 57.162 58.100 0.058 0.000 1.157 25 Y CB 1.118 39.613 38.460 0.059 0.000 1.277 25 Y HN 0.337 nan 8.280 nan 0.000 0.490 26 Q N 0.862 120.794 119.800 0.220 0.000 2.377 26 Q HA 0.110 4.450 4.340 -0.000 0.000 0.193 26 Q C -0.320 175.734 176.000 0.090 0.000 0.986 26 Q CA 0.235 56.110 55.803 0.120 0.000 0.851 26 Q CB -0.434 28.360 28.738 0.095 0.000 0.986 26 Q HN 0.731 nan 8.270 nan 0.000 0.559 27 N N 1.757 120.508 118.700 0.085 0.000 2.479 27 N HA 0.112 4.852 4.740 -0.000 0.000 0.285 27 N C 0.247 175.762 175.510 0.009 0.000 1.075 27 N CA -0.315 52.766 53.050 0.052 0.000 0.967 27 N CB 2.090 40.638 38.487 0.102 0.000 1.137 27 N HN -0.076 nan 8.380 nan 0.000 0.472 28 V N 1.936 121.778 119.914 -0.120 0.000 2.942 28 V HA -0.072 4.048 4.120 -0.000 0.000 0.329 28 V C 0.164 176.022 176.094 -0.394 0.000 1.467 28 V CA 0.708 62.858 62.300 -0.251 0.000 1.555 28 V CB -2.046 29.564 31.823 -0.355 0.000 1.204 28 V HN 0.758 nan 8.190 nan 0.000 0.439 29 W N -1.265 120.026 121.300 -0.015 0.000 2.396 29 W HA 0.187 4.847 4.660 -0.000 0.000 0.216 29 W C 1.950 178.417 176.519 -0.087 0.000 0.949 29 W CA -0.289 57.041 57.345 -0.025 0.000 1.168 29 W CB 0.711 30.165 29.460 -0.011 0.000 0.829 29 W HN 0.200 nan 8.180 nan 0.000 0.663 30 E N 0.891 121.135 120.200 0.072 0.000 2.385 30 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 30 E C 0.748 177.058 176.600 -0.483 0.000 1.013 30 E CA 0.097 56.411 56.400 -0.144 0.000 0.866 30 E CB 0.594 30.223 29.700 -0.118 0.000 0.832 30 E HN -0.161 nan 8.360 nan 0.000 0.500 31 V N 3.936 123.629 119.914 -0.368 0.000 2.450 31 V HA 0.102 4.222 4.120 -0.000 0.000 0.281 31 V C -2.324 173.666 176.094 -0.174 0.000 1.019 31 V CA -1.807 60.252 62.300 -0.401 0.000 1.062 31 V CB 0.729 32.515 31.823 -0.061 0.000 0.979 31 V HN 0.094 nan 8.190 nan 0.000 0.477 32 P HA 0.172 nan 4.420 nan 0.000 0.265 32 P C -1.175 176.177 177.300 0.087 0.000 1.193 32 P CA 0.072 63.129 63.100 -0.072 0.000 0.765 32 P CB 0.476 32.098 31.700 -0.130 0.000 0.823 33 R N 1.928 122.483 120.500 0.091 0.000 2.651 33 R HA 0.481 4.821 4.340 -0.000 0.000 0.278 33 R C -0.354 175.930 176.300 -0.025 0.000 1.010 33 R CA -1.116 55.052 56.100 0.113 0.000 0.896 33 R CB 0.511 30.943 30.300 0.219 0.000 1.211 33 R HN 0.293 nan 8.270 nan 0.000 0.456 34 L N -0.875 120.253 121.223 -0.159 0.000 2.483 34 L HA 0.362 4.702 4.340 -0.000 0.000 0.275 34 L C 0.808 177.592 176.870 -0.143 0.000 1.220 34 L CA 0.289 55.009 54.840 -0.200 0.000 0.833 34 L CB 0.417 42.251 42.059 -0.375 0.000 1.102 34 L HN 0.946 nan 8.230 nan 0.000 0.490 35 E N 0.674 120.807 120.200 -0.112 0.000 2.870 35 E HA 0.184 4.534 4.350 -0.000 0.000 0.185 35 E C -0.032 176.521 176.600 -0.079 0.000 1.084 35 E CA -0.267 56.100 56.400 -0.055 0.000 1.246 35 E CB 0.448 30.135 29.700 -0.022 0.000 1.382 35 E HN 0.682 nan 8.360 nan 0.000 0.492 36 K N 0.668 121.019 120.400 -0.083 0.000 2.482 36 K HA 0.390 4.710 4.320 -0.000 0.000 0.257 36 K C -1.798 174.748 176.600 -0.089 0.000 0.969 36 K CA -0.673 55.562 56.287 -0.086 0.000 0.842 36 K CB 2.446 34.913 32.500 -0.055 0.000 1.359 36 K HN 0.071 nan 8.250 nan 0.000 0.441 37 V N 2.334 122.182 119.914 -0.109 0.000 2.409 37 V HA 0.302 4.422 4.120 -0.000 0.000 0.290 37 V C -0.793 175.218 176.094 -0.138 0.000 1.017 37 V CA -0.918 61.321 62.300 -0.102 0.000 0.841 37 V CB 1.664 33.417 31.823 -0.116 0.000 1.003 37 V HN 0.524 nan 8.190 nan 0.000 0.426 38 V N 6.771 126.628 119.914 -0.094 0.000 2.328 38 V HA 0.475 4.595 4.120 -0.000 0.000 0.278 38 V C -0.008 176.029 176.094 -0.095 0.000 1.021 38 V CA -0.369 61.871 62.300 -0.100 0.000 0.838 38 V CB 1.585 33.370 31.823 -0.064 0.000 0.999 38 V HN 0.773 nan 8.190 nan 0.000 0.447 39 I N 6.063 126.551 120.570 -0.137 0.000 2.392 39 I HA 0.610 4.780 4.170 -0.000 0.000 0.295 39 I C -0.766 175.309 176.117 -0.070 0.000 0.985 39 I CA -0.228 61.015 61.300 -0.096 0.000 1.221 39 I CB 1.480 39.396 38.000 -0.139 0.000 1.366 39 I HN 0.779 nan 8.210 nan 0.000 0.467 40 N N 6.222 124.901 118.700 -0.035 0.000 2.397 40 N HA 0.214 4.954 4.740 -0.000 0.000 0.291 40 N C -0.805 174.698 175.510 -0.012 0.000 1.065 40 N CA -0.598 52.435 53.050 -0.029 0.000 0.884 40 N CB 2.225 40.694 38.487 -0.031 0.000 1.551 40 N HN 0.780 nan 8.380 nan 0.000 0.487 41 Q N 1.798 121.593 119.800 -0.007 0.000 2.204 41 Q HA 0.133 4.473 4.340 -0.000 0.000 0.198 41 Q C 1.243 177.237 176.000 -0.009 0.000 0.946 41 Q CA 1.093 56.897 55.803 0.002 0.000 0.859 41 Q CB -0.023 28.721 28.738 0.010 0.000 0.946 41 Q HN 0.964 nan 8.270 nan 0.000 0.474 42 G N 0.988 109.780 108.800 -0.014 0.000 2.413 42 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.259 42 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.259 42 G C 0.782 175.670 174.900 -0.020 0.000 1.003 42 G CA 0.782 45.871 45.100 -0.019 0.000 0.629 42 G HN 0.208 nan 8.290 nan 0.000 0.548 43 L N -0.717 120.496 121.223 -0.017 0.000 3.729 43 L HA -0.356 3.984 4.340 -0.000 0.000 0.054 43 L C 2.679 179.532 176.870 -0.028 0.000 3.978 43 L CA 3.895 58.724 54.840 -0.018 0.000 1.121 43 L CB -1.871 40.183 42.059 -0.008 0.000 3.269 43 L HN 2.242 nan 8.230 nan 0.000 0.703 44 G N -1.506 107.283 108.800 -0.020 0.000 2.144 44 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 44 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 44 G C 0.595 175.488 174.900 -0.012 0.000 0.988 44 G CA 0.566 45.653 45.100 -0.021 0.000 0.659 44 G HN 0.588 nan 8.290 nan 0.000 0.522 45 E N 0.031 120.228 120.200 -0.006 0.000 2.482 45 E HA 0.255 4.605 4.350 -0.000 0.000 0.196 45 E C 1.564 178.176 176.600 0.019 0.000 1.047 45 E CA 0.663 57.068 56.400 0.007 0.000 0.869 45 E CB 0.024 29.727 29.700 0.006 0.000 0.836 45 E HN 1.027 nan 8.360 nan 0.000 0.520 46 A N 2.090 124.920 122.820 0.015 0.000 2.785 46 A HA 0.162 4.482 4.320 -0.000 0.000 0.294 46 A C 0.344 177.944 177.584 0.026 0.000 1.597 46 A CA 0.045 52.093 52.037 0.018 0.000 1.283 46 A CB -0.204 18.803 19.000 0.011 0.000 1.088 46 A HN -0.109 nan 8.150 nan 0.000 0.568 47 K N 0.688 121.107 120.400 0.033 0.000 2.989 47 K HA 0.431 4.751 4.320 -0.000 0.000 0.260 47 K C 0.285 176.901 176.600 0.028 0.000 0.982 47 K CA -0.264 56.047 56.287 0.039 0.000 1.553 47 K CB -0.033 32.502 32.500 0.059 0.000 3.152 47 K HN 0.661 nan 8.250 nan 0.000 0.970 48 E N 1.117 121.333 120.200 0.027 0.000 2.391 48 E HA 0.108 4.458 4.350 -0.000 0.000 0.255 48 E C -0.875 175.733 176.600 0.015 0.000 1.187 48 E CA 0.146 56.556 56.400 0.018 0.000 0.941 48 E CB 0.283 29.991 29.700 0.014 0.000 1.010 48 E HN 0.468 nan 8.360 nan 0.000 0.458 49 D N 0.185 120.591 120.400 0.010 0.000 2.760 49 D HA -0.201 4.439 4.640 -0.000 0.000 0.244 49 D C -0.695 175.609 176.300 0.008 0.000 1.096 49 D CA 0.834 54.839 54.000 0.008 0.000 0.716 49 D CB -1.254 39.551 40.800 0.009 0.000 1.075 49 D HN 0.787 nan 8.370 nan 0.000 0.434 50 A N 0.301 123.125 122.820 0.007 0.000 2.610 50 A HA -0.273 4.047 4.320 -0.000 0.000 0.299 50 A C 0.438 178.027 177.584 0.007 0.000 1.487 50 A CA 1.188 53.229 52.037 0.006 0.000 0.743 50 A CB -0.668 18.334 19.000 0.005 0.000 1.070 50 A HN 0.366 nan 8.150 nan 0.000 0.439 51 R N 0.697 121.203 120.500 0.010 0.000 2.216 51 R HA 0.353 4.693 4.340 -0.000 0.000 0.332 51 R C 1.564 177.869 176.300 0.009 0.000 1.056 51 R CA 0.118 56.224 56.100 0.011 0.000 0.901 51 R CB 0.363 30.672 30.300 0.015 0.000 1.039 51 R HN 0.751 nan 8.270 nan 0.000 0.456 52 I N 0.710 121.284 120.570 0.007 0.000 3.025 52 I HA 0.033 4.203 4.170 -0.000 0.000 0.236 52 I C 0.648 176.768 176.117 0.005 0.000 1.063 52 I CA 0.422 61.725 61.300 0.005 0.000 1.476 52 I CB -0.602 37.400 38.000 0.003 0.000 1.331 52 I HN 0.286 nan 8.210 nan 0.000 0.457 53 L N 1.835 123.060 121.223 0.005 0.000 3.550 53 L HA -0.188 4.152 4.340 -0.000 0.000 0.523 53 L C 0.695 177.566 176.870 0.002 0.000 1.312 53 L CA 0.525 55.368 54.840 0.004 0.000 0.864 53 L CB -2.112 39.950 42.059 0.005 0.000 1.592 53 L HN 0.560 nan 8.230 nan 0.000 0.859 54 E N -0.107 120.094 120.200 0.001 0.000 2.256 54 E HA 0.047 4.397 4.350 -0.000 0.000 0.198 54 E C 1.760 178.360 176.600 -0.001 0.000 0.908 54 E CA 0.848 57.248 56.400 -0.001 0.000 0.915 54 E CB 0.141 29.841 29.700 -0.001 0.000 0.890 54 E HN 0.465 nan 8.360 nan 0.000 0.484 55 K N 0.855 121.255 120.400 0.001 0.000 2.281 55 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 55 K C 1.808 178.410 176.600 0.004 0.000 1.046 55 K CA 1.119 57.407 56.287 0.002 0.000 0.938 55 K CB -0.085 32.416 32.500 0.003 0.000 0.737 55 K HN 0.127 nan 8.250 nan 0.000 0.458 56 A N 0.690 123.513 122.820 0.005 0.000 2.024 56 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 56 A C 2.151 179.737 177.584 0.004 0.000 1.164 56 A CA 1.814 53.855 52.037 0.008 0.000 0.643 56 A CB -0.500 18.503 19.000 0.007 0.000 0.806 56 A HN 0.507 nan 8.150 nan 0.000 0.451 57 A N -0.278 122.541 122.820 -0.002 0.000 1.862 57 A HA 0.045 4.365 4.320 -0.000 0.000 0.211 57 A C 2.109 179.688 177.584 -0.010 0.000 1.220 57 A CA 1.520 53.552 52.037 -0.008 0.000 0.616 57 A CB -0.613 18.381 19.000 -0.010 0.000 0.878 57 A HN 0.564 nan 8.150 nan 0.000 0.453 58 Q N 1.582 121.378 119.800 -0.007 0.000 2.197 58 Q HA -0.236 4.104 4.340 -0.000 0.000 0.207 58 Q C 1.562 177.559 176.000 -0.005 0.000 0.984 58 Q CA 2.627 58.425 55.803 -0.007 0.000 0.869 58 Q CB -0.771 27.964 28.738 -0.004 0.000 0.906 58 Q HN 0.826 nan 8.270 nan 0.000 0.426 59 E N -0.421 119.779 120.200 0.000 0.000 2.152 59 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 59 E C 1.958 178.559 176.600 0.000 0.000 0.983 59 E CA 0.871 57.275 56.400 0.006 0.000 0.818 59 E CB -0.422 29.289 29.700 0.017 0.000 0.758 59 E HN 0.366 nan 8.360 nan 0.000 0.467 60 L N 1.247 122.467 121.223 -0.006 0.000 2.072 60 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 60 L C 2.479 179.322 176.870 -0.044 0.000 1.079 60 L CA 1.962 56.789 54.840 -0.023 0.000 0.752 60 L CB -1.263 40.785 42.059 -0.019 0.000 0.906 60 L HN 0.312 nan 8.230 nan 0.000 0.436 61 A N -0.040 122.760 122.820 -0.033 0.000 1.948 61 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 61 A C 2.138 179.704 177.584 -0.031 0.000 1.177 61 A CA 1.878 53.895 52.037 -0.033 0.000 0.636 61 A CB -0.679 18.308 19.000 -0.022 0.000 0.815 61 A HN 0.440 nan 8.150 nan 0.000 0.449 62 L N -0.252 120.956 121.223 -0.025 0.000 2.141 62 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 62 L C 2.302 179.147 176.870 -0.041 0.000 1.094 62 L CA 1.669 56.496 54.840 -0.021 0.000 0.763 62 L CB -0.505 41.550 42.059 -0.007 0.000 0.908 62 L HN 0.691 nan 8.230 nan 0.000 0.437 63 I N -6.121 114.398 120.570 -0.084 0.000 3.603 63 I HA 0.033 4.203 4.170 -0.000 0.000 0.297 63 I C 1.914 177.946 176.117 -0.142 0.000 1.269 63 I CA 0.846 62.029 61.300 -0.197 0.000 1.361 63 I CB -0.206 37.549 38.000 -0.408 0.000 1.063 63 I HN 0.067 nan 8.210 nan 0.000 0.448 64 T N -0.327 114.203 114.554 -0.040 0.000 3.026 64 T HA 0.423 4.773 4.350 -0.000 0.000 0.245 64 T C 1.390 176.108 174.700 0.030 0.000 1.004 64 T CA 1.042 63.167 62.100 0.043 0.000 1.069 64 T CB 0.200 68.991 68.868 -0.128 0.000 1.005 64 T HN 0.624 nan 8.240 nan 0.000 0.472 65 G N 0.675 109.472 108.800 -0.005 0.000 2.316 65 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.203 65 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.203 65 G C 0.008 174.900 174.900 -0.013 0.000 0.999 65 G CA -0.095 45.007 45.100 0.004 0.000 0.649 65 G HN 0.574 nan 8.290 nan 0.000 0.489 66 Q N 0.360 120.140 119.800 -0.035 0.000 2.297 66 Q HA 0.564 4.904 4.340 -0.000 0.000 0.269 66 Q C -0.515 175.461 176.000 -0.040 0.000 1.051 66 Q CA -1.089 54.692 55.803 -0.038 0.000 0.869 66 Q CB 1.424 30.129 28.738 -0.054 0.000 1.346 66 Q HN 0.227 nan 8.270 nan 0.000 0.457 67 K N 1.278 121.659 120.400 -0.031 0.000 2.276 67 K HA 0.427 4.747 4.320 -0.000 0.000 0.285 67 K C -2.696 173.884 176.600 -0.034 0.000 1.062 67 K CA -1.984 54.286 56.287 -0.028 0.000 0.918 67 K CB 0.393 32.881 32.500 -0.019 0.000 1.055 67 K HN 0.244 nan 8.250 nan 0.000 0.477 68 P HA 0.083 nan 4.420 nan 0.000 0.272 68 P C -0.878 176.404 177.300 -0.029 0.000 1.254 68 P CA -0.337 62.740 63.100 -0.038 0.000 0.795 68 P CB 0.496 32.175 31.700 -0.034 0.000 1.022 69 A N 0.324 123.126 122.820 -0.029 0.000 2.337 69 A HA 0.446 4.766 4.320 -0.000 0.000 0.329 69 A C -0.542 177.031 177.584 -0.019 0.000 1.146 69 A CA -0.689 51.334 52.037 -0.023 0.000 0.800 69 A CB 0.664 19.649 19.000 -0.025 0.000 1.220 69 A HN 0.314 nan 8.150 nan 0.000 0.472 70 V N 3.238 123.144 119.914 -0.015 0.000 2.324 70 V HA 0.120 4.240 4.120 -0.000 0.000 0.244 70 V C 0.617 176.704 176.094 -0.012 0.000 1.144 70 V CA 0.350 62.643 62.300 -0.012 0.000 1.158 70 V CB -0.939 30.879 31.823 -0.009 0.000 1.254 70 V HN 0.833 nan 8.190 nan 0.000 0.492 71 T N 6.505 121.051 114.554 -0.013 0.000 2.882 71 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 71 T C 0.312 175.007 174.700 -0.009 0.000 0.992 71 T CA -0.509 61.584 62.100 -0.012 0.000 1.076 71 T CB 1.009 69.868 68.868 -0.015 0.000 0.961 71 T HN 0.795 nan 8.240 nan 0.000 0.490 72 R N 0.944 121.439 120.500 -0.008 0.000 2.950 72 R HA 0.861 5.201 4.340 -0.000 0.000 0.253 72 R C -0.846 175.451 176.300 -0.005 0.000 1.168 72 R CA -1.280 54.817 56.100 -0.005 0.000 1.014 72 R CB 1.061 31.359 30.300 -0.003 0.000 1.228 72 R HN 0.572 nan 8.270 nan 0.000 0.487 73 A N 1.160 123.979 122.820 -0.002 0.000 2.316 73 A HA 0.304 4.624 4.320 -0.000 0.000 0.284 73 A C 0.115 177.699 177.584 0.000 0.000 1.115 73 A CA -0.513 51.523 52.037 -0.001 0.000 0.812 73 A CB 0.807 19.809 19.000 0.003 0.000 1.064 73 A HN 0.748 nan 8.150 nan 0.000 0.489 74 K N 1.032 121.432 120.400 -0.001 0.000 2.015 74 K HA 0.066 4.386 4.320 -0.000 0.000 0.215 74 K C 0.466 177.068 176.600 0.003 0.000 1.027 74 K CA 1.235 57.522 56.287 0.000 0.000 0.960 74 K CB -0.221 32.279 32.500 -0.001 0.000 0.798 74 K HN 0.704 nan 8.250 nan 0.000 0.447 75 K N 0.752 121.154 120.400 0.004 0.000 2.102 75 K HA 0.270 4.590 4.320 -0.000 0.000 0.244 75 K C -0.333 176.274 176.600 0.011 0.000 1.021 75 K CA -0.362 55.929 56.287 0.007 0.000 0.913 75 K CB 1.455 33.959 32.500 0.007 0.000 1.062 75 K HN 0.069 nan 8.250 nan 0.000 0.485 76 S N 1.300 117.008 115.700 0.013 0.000 2.565 76 S HA 0.303 4.773 4.470 -0.000 0.000 0.274 76 S C -0.067 174.548 174.600 0.024 0.000 1.309 76 S CA -0.544 57.667 58.200 0.018 0.000 1.043 76 S CB 0.436 63.645 63.200 0.015 0.000 0.939 76 S HN 0.301 nan 8.310 nan 0.000 0.504 77 I N 2.922 123.514 120.570 0.036 0.000 2.437 77 I HA 0.212 4.382 4.170 -0.000 0.000 0.279 77 I C 1.238 177.391 176.117 0.060 0.000 1.028 77 I CA -0.102 61.228 61.300 0.050 0.000 1.142 77 I CB 1.033 39.070 38.000 0.062 0.000 1.266 77 I HN 0.699 nan 8.210 nan 0.000 0.461 78 S N 5.210 120.936 115.700 0.043 0.000 2.335 78 S HA -0.172 4.298 4.470 -0.000 0.000 0.216 78 S C 1.473 176.095 174.600 0.036 0.000 1.032 78 S CA 1.821 60.039 58.200 0.030 0.000 1.000 78 S CB -0.051 63.158 63.200 0.015 0.000 0.928 78 S HN 0.718 nan 8.310 nan 0.000 0.434 79 N N 0.033 118.761 118.700 0.047 0.000 2.476 79 N HA -0.085 4.655 4.740 -0.000 0.000 0.196 79 N C -0.591 174.977 175.510 0.097 0.000 1.024 79 N CA 1.004 54.086 53.050 0.053 0.000 0.909 79 N CB -0.182 38.357 38.487 0.086 0.000 0.947 79 N HN 0.393 nan 8.380 nan 0.000 0.450 80 F N -0.096 119.853 119.950 -0.001 0.000 3.482 80 F HA 0.186 4.713 4.527 -0.000 0.000 0.383 80 F C -0.334 175.465 175.800 -0.001 0.000 1.242 80 F CA -0.735 57.264 58.000 -0.001 0.000 1.339 80 F CB 0.400 39.399 39.000 -0.001 0.000 1.855 80 F HN -0.298 nan 8.300 nan 0.000 0.731 81 K N 1.063 121.572 120.400 0.182 0.000 1.850 81 K HA -0.238 4.082 4.320 -0.000 0.000 0.415 81 K C -0.071 176.584 176.600 0.091 0.000 1.767 81 K CA 0.755 57.123 56.287 0.136 0.000 0.759 81 K CB -1.112 31.510 32.500 0.203 0.000 1.141 81 K HN 0.600 nan 8.250 nan 0.000 0.757 82 L N 1.178 122.445 121.223 0.073 0.000 2.685 82 L HA -0.243 4.097 4.340 -0.000 0.000 0.339 82 L C 1.449 178.343 176.870 0.039 0.000 1.305 82 L CA 1.628 56.495 54.840 0.046 0.000 0.835 82 L CB -0.098 41.984 42.059 0.038 0.000 1.035 82 L HN 0.524 nan 8.230 nan 0.000 0.585 83 R N -0.267 120.249 120.500 0.026 0.000 3.145 83 R HA 0.363 4.703 4.340 -0.000 0.000 0.253 83 R C -0.756 175.553 176.300 0.014 0.000 1.289 83 R CA -1.308 54.804 56.100 0.021 0.000 1.030 83 R CB 0.161 30.471 30.300 0.018 0.000 1.387 83 R HN 0.279 nan 8.270 nan 0.000 0.466 84 K N 1.468 121.875 120.400 0.011 0.000 4.568 84 K HA -0.143 4.177 4.320 -0.000 0.000 0.264 84 K C 0.398 177.002 176.600 0.006 0.000 0.689 84 K CA 1.102 57.393 56.287 0.008 0.000 0.540 84 K CB -2.286 30.218 32.500 0.006 0.000 2.203 84 K HN 0.847 nan 8.250 nan 0.000 0.385 85 G N 0.750 109.553 108.800 0.006 0.000 2.915 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.337 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.337 85 G C 0.376 175.279 174.900 0.004 0.000 1.477 85 G CA 0.068 45.171 45.100 0.004 0.000 0.916 85 G HN 1.053 nan 8.290 nan 0.000 0.550 86 M N -2.217 117.385 119.600 0.003 0.000 3.011 86 M HA -0.160 4.320 4.480 -0.000 0.000 0.211 86 M C -1.108 175.194 176.300 0.004 0.000 0.583 86 M CA 1.896 57.197 55.300 0.003 0.000 0.808 86 M CB -2.117 30.486 32.600 0.004 0.000 2.882 86 M HN 0.803 nan 8.290 nan 0.000 0.294 87 P HA 0.329 nan 4.420 nan 0.000 0.323 87 P C 0.056 177.358 177.300 0.003 0.000 1.435 87 P CA 0.254 63.358 63.100 0.007 0.000 0.853 87 P CB 0.599 32.305 31.700 0.010 0.000 2.066 88 I N -2.840 117.730 120.570 0.001 0.000 2.913 88 I HA 0.605 4.775 4.170 -0.000 0.000 0.302 88 I C -0.408 175.705 176.117 -0.007 0.000 1.246 88 I CA -0.755 60.543 61.300 -0.003 0.000 1.010 88 I CB 2.123 40.122 38.000 -0.001 0.000 1.259 88 I HN 0.581 nan 8.210 nan 0.000 0.434 89 G N 3.669 112.463 108.800 -0.010 0.000 2.498 89 G HA2 0.523 4.483 3.960 -0.000 0.000 0.301 89 G HA3 0.523 4.483 3.960 -0.000 0.000 0.301 89 G C -2.523 172.368 174.900 -0.014 0.000 1.577 89 G CA -0.444 44.648 45.100 -0.014 0.000 0.868 89 G HN 0.281 nan 8.290 nan 0.000 0.599 90 L N 1.568 122.781 121.223 -0.016 0.000 2.365 90 L HA 0.941 5.281 4.340 -0.000 0.000 0.273 90 L C -0.102 176.753 176.870 -0.025 0.000 1.000 90 L CA -0.838 53.991 54.840 -0.018 0.000 0.819 90 L CB 1.867 43.917 42.059 -0.014 0.000 1.284 90 L HN 0.719 nan 8.230 nan 0.000 0.418 91 R N 3.392 123.874 120.500 -0.030 0.000 2.668 91 R HA 0.805 5.145 4.340 -0.000 0.000 0.272 91 R C -2.395 173.875 176.300 -0.050 0.000 1.019 91 R CA -0.551 55.525 56.100 -0.041 0.000 0.894 91 R CB 2.103 32.381 30.300 -0.037 0.000 1.228 91 R HN 0.458 nan 8.270 nan 0.000 0.460 92 V N 2.400 122.272 119.914 -0.070 0.000 2.777 92 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 92 V C -1.231 174.799 176.094 -0.107 0.000 1.112 92 V CA -0.282 61.968 62.300 -0.083 0.000 0.917 92 V CB 2.607 34.373 31.823 -0.095 0.000 1.018 92 V HN 0.886 nan 8.190 nan 0.000 0.426 93 T N 7.932 122.432 114.554 -0.092 0.000 2.767 93 T HA 0.602 4.952 4.350 -0.000 0.000 0.284 93 T C -0.414 174.220 174.700 -0.110 0.000 0.973 93 T CA -0.207 61.834 62.100 -0.098 0.000 0.996 93 T CB 0.956 69.784 68.868 -0.066 0.000 0.927 93 T HN 0.516 nan 8.240 nan 0.000 0.456 94 L N 4.275 125.411 121.223 -0.146 0.000 2.287 94 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 94 L C 0.462 177.275 176.870 -0.094 0.000 1.022 94 L CA -0.647 54.108 54.840 -0.142 0.000 0.814 94 L CB 1.061 42.970 42.059 -0.250 0.000 1.217 94 L HN 0.396 nan 8.230 nan 0.000 0.420 95 R N 3.154 123.628 120.500 -0.043 0.000 2.740 95 R HA 0.486 4.826 4.340 -0.000 0.000 0.282 95 R C -0.703 175.630 176.300 0.055 0.000 0.969 95 R CA -1.102 54.994 56.100 -0.007 0.000 0.918 95 R CB 1.965 32.268 30.300 0.005 0.000 1.175 95 R HN 0.620 nan 8.270 nan 0.000 0.464 96 R N 1.888 122.454 120.500 0.109 0.000 3.433 96 R HA -0.376 3.964 4.340 -0.000 0.000 0.145 96 R C -0.932 175.538 176.300 0.283 0.000 0.770 96 R CA 1.052 57.319 56.100 0.280 0.000 0.815 96 R CB -0.607 29.846 30.300 0.256 0.000 1.090 96 R HN 0.935 nan 8.270 nan 0.000 0.291 97 D N 0.705 121.390 120.400 0.476 0.000 4.107 97 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 97 D C 1.256 177.712 176.300 0.259 0.000 0.972 97 D CA 2.056 56.234 54.000 0.298 0.000 2.275 97 D CB -0.946 39.950 40.800 0.161 0.000 1.156 97 D HN 0.691 nan 8.370 nan 0.000 0.442 98 R N 0.470 121.066 120.500 0.159 0.000 2.112 98 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 98 R C 2.402 178.777 176.300 0.125 0.000 1.137 98 R CA 2.053 58.219 56.100 0.110 0.000 0.944 98 R CB -1.065 29.260 30.300 0.042 0.000 0.857 98 R HN 0.597 nan 8.270 nan 0.000 0.435 99 M N -0.540 119.102 119.600 0.070 0.000 2.082 99 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 99 M C 1.727 178.033 176.300 0.010 0.000 1.069 99 M CA 1.914 57.195 55.300 -0.031 0.000 1.102 99 M CB -0.262 32.243 32.600 -0.159 0.000 1.336 99 M HN 0.102 nan 8.290 nan 0.000 0.404 100 W N 0.818 122.169 121.300 0.086 0.000 2.381 100 W HA -0.069 4.591 4.660 -0.000 0.000 0.323 100 W C 2.205 178.790 176.519 0.111 0.000 1.194 100 W CA 1.347 58.743 57.345 0.085 0.000 1.296 100 W CB -0.808 28.676 29.460 0.040 0.000 1.175 100 W HN 0.125 nan 8.180 nan 0.000 0.465 101 I N -0.381 120.395 120.570 0.344 0.000 2.121 101 I HA -0.421 3.749 4.170 -0.000 0.000 0.243 101 I C 2.353 178.578 176.117 0.179 0.000 1.047 101 I CA 2.093 63.523 61.300 0.216 0.000 1.308 101 I CB -1.072 37.027 38.000 0.165 0.000 1.015 101 I HN -0.002 nan 8.210 nan 0.000 0.410 102 F N 1.460 121.440 119.950 0.049 0.000 2.026 102 F HA -0.250 4.277 4.527 -0.000 0.000 0.296 102 F C 2.351 178.165 175.800 0.024 0.000 1.133 102 F CA 1.737 59.738 58.000 0.001 0.000 1.188 102 F CB -0.610 38.366 39.000 -0.040 0.000 0.968 102 F HN -0.128 nan 8.300 nan 0.000 0.476 103 L N 0.360 121.799 121.223 0.360 0.000 2.263 103 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 103 L C 2.347 179.248 176.870 0.052 0.000 1.111 103 L CA 1.845 56.800 54.840 0.193 0.000 0.773 103 L CB -0.518 41.652 42.059 0.184 0.000 0.906 103 L HN 0.467 nan 8.230 nan 0.000 0.439 104 E N 0.704 120.960 120.200 0.093 0.000 2.047 104 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 104 E C 2.042 178.637 176.600 -0.007 0.000 0.987 104 E CA 1.773 58.230 56.400 0.094 0.000 0.799 104 E CB -0.041 29.745 29.700 0.143 0.000 0.752 104 E HN 0.555 nan 8.360 nan 0.000 0.449 105 K N 0.212 120.570 120.400 -0.071 0.000 2.305 105 K HA 0.009 4.329 4.320 -0.000 0.000 0.199 105 K C 2.125 178.625 176.600 -0.166 0.000 1.047 105 K CA 0.727 56.954 56.287 -0.100 0.000 0.976 105 K CB -0.196 32.257 32.500 -0.079 0.000 0.765 105 K HN 0.148 nan 8.250 nan 0.000 0.474 106 L N 1.796 122.859 121.223 -0.266 0.000 2.187 106 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 106 L C 1.725 178.421 176.870 -0.290 0.000 1.100 106 L CA 1.469 56.138 54.840 -0.284 0.000 0.765 106 L CB -0.211 41.648 42.059 -0.334 0.000 0.904 106 L HN 0.197 nan 8.230 nan 0.000 0.437 107 L N -1.310 119.762 121.223 -0.251 0.000 2.249 107 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 107 L C 1.824 178.591 176.870 -0.171 0.000 1.090 107 L CA 0.627 55.317 54.840 -0.251 0.000 0.802 107 L CB -0.425 41.529 42.059 -0.175 0.000 0.947 107 L HN 0.279 nan 8.230 nan 0.000 0.453 108 N N -0.936 117.689 118.700 -0.125 0.000 2.387 108 N HA -0.039 4.701 4.740 -0.000 0.000 0.176 108 N C 1.586 177.024 175.510 -0.120 0.000 1.022 108 N CA 0.664 53.658 53.050 -0.093 0.000 0.883 108 N CB 0.234 38.692 38.487 -0.048 0.000 1.019 108 N HN -0.033 nan 8.380 nan 0.000 0.435 109 V N 0.442 120.272 119.914 -0.139 0.000 2.543 109 V HA 0.236 4.356 4.120 -0.000 0.000 0.232 109 V C 1.204 177.154 176.094 -0.241 0.000 1.087 109 V CA 0.812 63.022 62.300 -0.150 0.000 1.113 109 V CB -0.878 30.887 31.823 -0.095 0.000 0.779 109 V HN 0.211 nan 8.190 nan 0.000 0.495 110 A N 0.025 122.668 122.820 -0.295 0.000 2.558 110 A HA 0.131 4.451 4.320 -0.000 0.000 0.235 110 A C 1.451 178.739 177.584 -0.493 0.000 1.677 110 A CA 0.721 52.494 52.037 -0.440 0.000 1.531 110 A CB -0.890 17.750 19.000 -0.600 0.000 0.841 110 A HN 0.514 nan 8.150 nan 0.000 0.631 111 L N -0.232 120.685 121.223 -0.511 0.000 2.435 111 L HA 0.119 4.459 4.340 -0.000 0.000 0.195 111 L C -0.555 175.644 176.870 -1.119 0.000 1.072 111 L CA 0.633 55.005 54.840 -0.780 0.000 0.833 111 L CB 0.167 41.929 42.059 -0.494 0.000 1.081 111 L HN 0.318 nan 8.230 nan 0.000 0.485 112 P HA 0.006 nan 4.420 nan 0.000 0.223 112 P C 1.138 178.297 177.300 -0.235 0.000 1.148 112 P CA 0.367 63.261 63.100 -0.343 0.000 0.870 112 P CB 0.129 31.741 31.700 -0.146 0.000 0.859 113 R N 0.637 120.992 120.500 -0.241 0.000 2.226 113 R HA -0.074 4.266 4.340 -0.000 0.000 0.246 113 R C 1.401 177.590 176.300 -0.186 0.000 1.161 113 R CA 0.310 56.295 56.100 -0.191 0.000 0.997 113 R CB -1.674 28.504 30.300 -0.203 0.000 0.870 113 R HN 0.351 nan 8.270 nan 0.000 0.465 114 I N 2.074 122.503 120.570 -0.236 0.000 2.624 114 I HA -0.158 4.012 4.170 -0.000 0.000 0.307 114 I C 0.552 176.633 176.117 -0.060 0.000 1.191 114 I CA 0.360 61.558 61.300 -0.170 0.000 1.708 114 I CB -0.255 37.627 38.000 -0.196 0.000 1.521 114 I HN 0.250 nan 8.210 nan 0.000 0.805 115 R N 2.860 123.324 120.500 -0.060 0.000 3.738 115 R HA -0.348 3.992 4.340 -0.000 0.000 0.392 115 R C 1.206 177.507 176.300 0.001 0.000 0.449 115 R CA 2.624 58.708 56.100 -0.027 0.000 0.983 115 R CB -1.126 29.166 30.300 -0.014 0.000 0.754 115 R HN 0.730 nan 8.270 nan 0.000 0.469 116 D N -1.225 119.198 120.400 0.037 0.000 2.735 116 D HA 0.079 4.719 4.640 -0.000 0.000 0.267 116 D C 0.039 176.432 176.300 0.156 0.000 1.081 116 D CA 0.750 54.785 54.000 0.057 0.000 0.980 116 D CB 0.437 41.254 40.800 0.027 0.000 1.129 116 D HN 0.119 nan 8.370 nan 0.000 0.459 117 F N 0.077 119.993 119.950 -0.056 0.000 2.146 117 F HA -0.254 4.273 4.527 -0.000 0.000 0.469 117 F C 0.367 176.139 175.800 -0.046 0.000 1.272 117 F CA 0.520 58.484 58.000 -0.060 0.000 1.486 117 F CB -0.034 38.921 39.000 -0.076 0.000 3.030 117 F HN 0.143 nan 8.300 nan 0.000 0.636 118 R N 1.969 121.953 120.500 -0.860 0.000 2.636 118 R HA 0.484 4.824 4.340 -0.000 0.000 0.259 118 R C 0.170 175.956 176.300 -0.856 0.000 0.970 118 R CA -0.022 55.708 56.100 -0.618 0.000 1.107 118 R CB 1.428 31.548 30.300 -0.301 0.000 1.687 118 R HN 1.509 nan 8.270 nan 0.000 0.527 119 G N 1.339 109.277 108.800 -1.437 0.000 2.312 119 G HA2 0.047 4.007 3.960 -0.000 0.000 0.322 119 G HA3 0.047 4.007 3.960 -0.000 0.000 0.322 119 G C -0.796 173.867 174.900 -0.394 0.000 1.645 119 G CA -1.096 43.495 45.100 -0.849 0.000 0.919 119 G HN -0.036 nan 8.290 nan 0.000 0.699 120 L N 0.695 121.814 121.223 -0.172 0.000 2.503 120 L HA 0.054 4.394 4.340 -0.000 0.000 0.287 120 L C 1.294 178.149 176.870 -0.026 0.000 1.252 120 L CA -0.338 54.450 54.840 -0.086 0.000 0.835 120 L CB 0.236 42.123 42.059 -0.286 0.000 1.099 120 L HN 0.723 nan 8.230 nan 0.000 0.516 121 N N 2.688 121.441 118.700 0.087 0.000 2.447 121 N HA 0.021 4.761 4.740 -0.000 0.000 0.263 121 N C -1.654 174.012 175.510 0.260 0.000 1.226 121 N CA -0.966 52.156 53.050 0.119 0.000 0.906 121 N CB 0.678 39.202 38.487 0.061 0.000 1.060 121 N HN 0.296 nan 8.380 nan 0.000 0.468 122 P HA 0.012 nan 4.420 nan 0.000 0.247 122 P C -1.272 176.113 177.300 0.143 0.000 1.225 122 P CA 0.579 63.841 63.100 0.270 0.000 0.768 122 P CB -0.249 31.556 31.700 0.174 0.000 1.020 123 N N -2.221 116.501 118.700 0.037 0.000 2.725 123 N HA 0.098 4.838 4.740 -0.000 0.000 0.225 123 N C -0.424 174.985 175.510 -0.167 0.000 1.465 123 N CA -0.406 52.612 53.050 -0.054 0.000 0.830 123 N CB -0.320 38.206 38.487 0.065 0.000 1.460 123 N HN -0.330 nan 8.380 nan 0.000 0.538 124 S N -0.035 115.419 115.700 -0.411 0.000 2.588 124 S HA 0.266 4.736 4.470 -0.000 0.000 0.245 124 S C -0.266 174.173 174.600 -0.268 0.000 1.021 124 S CA -0.497 57.499 58.200 -0.340 0.000 1.006 124 S CB -0.453 62.439 63.200 -0.514 0.000 0.830 124 S HN 0.521 nan 8.310 nan 0.000 0.468 125 F N -0.236 119.837 119.950 0.205 0.000 2.658 125 F HA 0.395 4.922 4.527 -0.000 0.000 0.293 125 F C 0.049 175.900 175.800 0.085 0.000 0.986 125 F CA -1.094 56.998 58.000 0.154 0.000 1.182 125 F CB -1.100 38.021 39.000 0.201 0.000 0.965 125 F HN -0.119 nan 8.300 nan 0.000 0.659 126 D N 2.175 122.878 120.400 0.505 0.000 7.675 126 D HA -0.088 4.552 4.640 -0.000 0.000 0.092 126 D C 1.550 177.952 176.300 0.171 0.000 0.970 126 D CA 2.035 56.204 54.000 0.281 0.000 0.840 126 D CB -0.143 40.754 40.800 0.162 0.000 1.604 126 D HN 0.735 nan 8.370 nan 0.000 0.906 127 G N 3.791 112.665 108.800 0.124 0.000 4.328 127 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.222 127 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.222 127 G C 0.513 175.448 174.900 0.059 0.000 1.366 127 G CA 0.609 45.750 45.100 0.069 0.000 1.115 127 G HN 0.569 nan 8.290 nan 0.000 0.667 128 R N 3.034 123.582 120.500 0.079 0.000 2.325 128 R HA 0.464 4.804 4.340 -0.000 0.000 0.323 128 R C 1.285 177.641 176.300 0.094 0.000 1.177 128 R CA 0.096 56.236 56.100 0.067 0.000 1.018 128 R CB -0.138 30.197 30.300 0.059 0.000 1.070 128 R HN 0.714 nan 8.270 nan 0.000 0.495 129 G N 2.962 111.790 108.800 0.045 0.000 3.014 129 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.239 129 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.239 129 G C -0.234 174.725 174.900 0.098 0.000 1.249 129 G CA -0.124 44.992 45.100 0.027 0.000 0.867 129 G HN 0.808 nan 8.290 nan 0.000 0.607 130 N N -2.420 116.350 118.700 0.116 0.000 4.331 130 N HA -0.186 4.554 4.740 -0.000 0.000 0.334 130 N C -1.345 174.395 175.510 0.383 0.000 2.127 130 N CA 0.193 53.354 53.050 0.185 0.000 2.902 130 N CB -0.502 38.050 38.487 0.108 0.000 0.345 130 N HN 0.697 nan 8.380 nan 0.000 0.720 131 Y N 1.418 121.870 120.300 0.253 0.000 2.387 131 Y HA 0.468 5.018 4.550 -0.000 0.000 0.336 131 Y C -0.226 175.761 175.900 0.146 0.000 1.067 131 Y CA -0.566 57.702 58.100 0.279 0.000 1.114 131 Y CB 1.058 39.739 38.460 0.369 0.000 1.208 131 Y HN 0.409 nan 8.280 nan 0.000 0.458 132 N N 6.209 124.603 118.700 -0.510 0.000 2.399 132 N HA 0.406 5.146 4.740 -0.000 0.000 0.284 132 N C -1.874 173.260 175.510 -0.626 0.000 1.025 132 N CA -0.464 52.349 53.050 -0.396 0.000 0.885 132 N CB 2.079 40.439 38.487 -0.213 0.000 1.339 132 N HN 0.584 nan 8.380 nan 0.000 0.487 133 L N -0.998 120.020 121.223 -0.342 0.000 2.341 133 L HA 0.973 5.313 4.340 -0.000 0.000 0.267 133 L C 0.192 177.011 176.870 -0.085 0.000 1.009 133 L CA -0.975 53.733 54.840 -0.220 0.000 0.819 133 L CB 1.677 43.710 42.059 -0.044 0.000 1.323 133 L HN 0.399 nan 8.230 nan 0.000 0.425 134 G N 1.886 110.650 108.800 -0.061 0.000 2.542 134 G HA2 0.708 4.668 3.960 -0.000 0.000 0.311 134 G HA3 0.708 4.668 3.960 -0.000 0.000 0.311 134 G C -1.670 173.221 174.900 -0.014 0.000 1.298 134 G CA -0.560 44.522 45.100 -0.030 0.000 0.973 134 G HN 0.496 nan 8.290 nan 0.000 0.487 135 L N 0.970 122.193 121.223 -0.000 0.000 2.342 135 L HA 0.607 4.947 4.340 -0.000 0.000 0.271 135 L C 1.387 178.251 176.870 -0.010 0.000 1.008 135 L CA -0.718 54.114 54.840 -0.013 0.000 0.818 135 L CB 2.104 44.155 42.059 -0.014 0.000 1.296 135 L HN 0.661 nan 8.230 nan 0.000 0.427 136 R N 0.388 120.874 120.500 -0.022 0.000 2.056 136 R HA 0.181 4.521 4.340 -0.000 0.000 0.215 136 R C 0.480 176.772 176.300 -0.013 0.000 1.205 136 R CA 0.154 56.245 56.100 -0.015 0.000 1.020 136 R CB 0.228 30.518 30.300 -0.017 0.000 0.911 136 R HN 0.685 nan 8.270 nan 0.000 0.451 137 E N 0.113 120.293 120.200 -0.032 0.000 4.510 137 E HA -0.158 4.192 4.350 -0.000 0.000 0.543 137 E C 0.962 177.552 176.600 -0.017 0.000 1.470 137 E CA 1.040 57.422 56.400 -0.031 0.000 3.557 137 E CB 0.292 29.955 29.700 -0.061 0.000 1.518 137 E HN 0.310 nan 8.360 nan 0.000 0.505 138 Q N -2.095 117.689 119.800 -0.026 0.000 2.013 138 Q HA -0.056 4.284 4.340 -0.000 0.000 0.158 138 Q C 1.377 177.413 176.000 0.060 0.000 0.689 138 Q CA 0.204 56.040 55.803 0.054 0.000 0.835 138 Q CB -0.642 28.166 28.738 0.117 0.000 1.165 138 Q HN 0.297 nan 8.270 nan 0.000 0.343 139 L N 1.640 122.889 121.223 0.042 0.000 2.721 139 L HA 0.163 4.503 4.340 -0.000 0.000 0.241 139 L C 1.789 178.651 176.870 -0.013 0.000 1.168 139 L CA 0.939 55.813 54.840 0.058 0.000 0.866 139 L CB -1.129 40.975 42.059 0.075 0.000 0.996 139 L HN 0.482 nan 8.230 nan 0.000 0.451 140 I N -3.999 116.485 120.570 -0.144 0.000 2.439 140 I HA 0.096 4.266 4.170 -0.000 0.000 0.251 140 I C 1.084 177.057 176.117 -0.240 0.000 1.139 140 I CA 0.078 61.231 61.300 -0.244 0.000 1.438 140 I CB -1.173 36.594 38.000 -0.388 0.000 1.085 140 I HN -0.076 nan 8.210 nan 0.000 0.427 141 F N 3.565 123.474 119.950 -0.069 0.000 2.589 141 F HA 0.165 4.692 4.527 -0.000 0.000 0.352 141 F C -1.208 174.555 175.800 -0.062 0.000 1.168 141 F CA -1.737 56.213 58.000 -0.083 0.000 1.353 141 F CB -0.589 38.374 39.000 -0.061 0.000 1.116 141 F HN 0.034 nan 8.300 nan 0.000 0.608 142 P HA -0.035 nan 4.420 nan 0.000 0.286 142 P C -0.697 176.644 177.300 0.068 0.000 1.577 142 P CA 0.747 63.886 63.100 0.065 0.000 0.805 142 P CB -0.230 31.492 31.700 0.036 0.000 1.706 143 E N -0.793 119.466 120.200 0.097 0.000 1.501 143 E HA 0.156 4.506 4.350 -0.000 0.000 0.143 143 E C -0.025 176.634 176.600 0.098 0.000 1.893 143 E CA -1.216 55.228 56.400 0.075 0.000 1.134 143 E CB -0.016 29.714 29.700 0.050 0.000 1.690 143 E HN -0.108 nan 8.360 nan 0.000 0.695 144 I N 2.271 122.893 120.570 0.086 0.000 4.891 144 I HA -0.202 3.968 4.170 -0.000 0.000 0.126 144 I C -0.635 175.538 176.117 0.094 0.000 1.208 144 I CA 0.651 62.007 61.300 0.094 0.000 2.657 144 I CB -0.880 37.208 38.000 0.146 0.000 1.997 144 I HN 0.570 nan 8.210 nan 0.000 0.324 145 T N 7.480 122.077 114.554 0.072 0.000 2.933 145 T HA -0.118 4.232 4.350 -0.000 0.000 0.306 145 T C 0.742 175.503 174.700 0.102 0.000 1.045 145 T CA 0.729 62.878 62.100 0.081 0.000 1.143 145 T CB 0.461 69.350 68.868 0.035 0.000 1.003 145 T HN 0.654 nan 8.240 nan 0.000 0.540 146 Y N 2.678 122.984 120.300 0.010 0.000 2.352 146 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 146 Y C 1.399 177.301 175.900 0.005 0.000 1.136 146 Y CA 1.222 59.325 58.100 0.005 0.000 1.227 146 Y CB -0.254 38.205 38.460 -0.002 0.000 0.991 146 Y HN 0.671 nan 8.280 nan 0.000 0.545 147 D N 0.010 120.127 120.400 -0.473 0.000 2.706 147 D HA 0.118 4.758 4.640 -0.000 0.000 0.236 147 D C 0.251 176.430 176.300 -0.202 0.000 1.231 147 D CA 0.091 53.793 54.000 -0.496 0.000 0.828 147 D CB -0.228 40.278 40.800 -0.491 0.000 1.015 147 D HN 0.476 nan 8.370 nan 0.000 0.484 148 M N 1.064 120.597 119.600 -0.112 0.000 4.981 148 M HA 0.118 4.598 4.480 -0.000 0.000 0.584 148 M C -1.839 174.453 176.300 -0.014 0.000 2.270 148 M CA -0.386 54.884 55.300 -0.050 0.000 0.414 148 M CB 1.340 33.923 32.600 -0.029 0.000 1.445 148 M HN 0.014 nan 8.290 nan 0.000 0.634 149 V N -1.171 118.735 119.914 -0.013 0.000 2.516 149 V HA 0.370 4.490 4.120 -0.000 0.000 0.271 149 V C 0.612 176.710 176.094 0.006 0.000 0.992 149 V CA -0.588 61.719 62.300 0.012 0.000 0.857 149 V CB 0.625 32.471 31.823 0.038 0.000 1.047 149 V HN 0.546 nan 8.190 nan 0.000 0.455 150 D N 3.362 123.764 120.400 0.003 0.000 2.265 150 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 150 D C 0.597 176.903 176.300 0.009 0.000 0.977 150 D CA 1.568 55.569 54.000 0.002 0.000 0.871 150 D CB 0.689 41.490 40.800 0.002 0.000 0.925 150 D HN 1.224 nan 8.370 nan 0.000 0.485 151 A N 0.430 123.259 122.820 0.016 0.000 2.547 151 A HA 0.450 4.770 4.320 -0.000 0.000 0.300 151 A C -0.776 176.822 177.584 0.024 0.000 1.061 151 A CA -1.036 51.012 52.037 0.018 0.000 0.808 151 A CB 0.386 19.395 19.000 0.015 0.000 1.304 151 A HN 0.269 nan 8.150 nan 0.000 0.393 152 L N 1.882 123.121 121.223 0.026 0.000 2.278 152 L HA 0.859 5.199 4.340 -0.000 0.000 0.287 152 L C 0.346 177.230 176.870 0.023 0.000 1.072 152 L CA -0.752 54.105 54.840 0.029 0.000 0.819 152 L CB 0.496 42.572 42.059 0.028 0.000 1.176 152 L HN 0.715 nan 8.230 nan 0.000 0.435 153 R N 2.734 123.251 120.500 0.028 0.000 2.803 153 R HA 0.757 5.097 4.340 -0.000 0.000 0.276 153 R C -0.087 176.233 176.300 0.033 0.000 0.978 153 R CA -0.304 55.810 56.100 0.022 0.000 0.939 153 R CB 1.124 31.435 30.300 0.018 0.000 1.179 153 R HN 0.694 nan 8.270 nan 0.000 0.472 154 G N 1.044 109.857 108.800 0.023 0.000 2.582 154 G HA2 0.613 4.573 3.960 -0.000 0.000 0.232 154 G HA3 0.613 4.573 3.960 -0.000 0.000 0.232 154 G C 0.016 174.943 174.900 0.045 0.000 1.458 154 G CA -0.470 44.649 45.100 0.032 0.000 1.062 154 G HN 0.709 nan 8.290 nan 0.000 0.566 155 M N -2.795 116.831 119.600 0.043 0.000 3.147 155 M HA 0.417 4.897 4.480 -0.000 0.000 0.276 155 M C -2.303 174.013 176.300 0.028 0.000 1.211 155 M CA -0.823 54.504 55.300 0.045 0.000 0.820 155 M CB 2.085 34.740 32.600 0.092 0.000 1.621 155 M HN 0.180 nan 8.290 nan 0.000 0.507 156 D N 2.215 122.625 120.400 0.017 0.000 2.441 156 D HA 0.457 5.097 4.640 -0.000 0.000 0.287 156 D C -0.828 175.475 176.300 0.005 0.000 1.198 156 D CA -0.115 53.885 54.000 -0.001 0.000 0.894 156 D CB 1.083 41.872 40.800 -0.019 0.000 1.070 156 D HN 0.515 nan 8.370 nan 0.000 0.499 157 I N 1.766 122.358 120.570 0.037 0.000 2.576 157 I HA 0.108 4.278 4.170 -0.000 0.000 0.288 157 I C 0.624 176.763 176.117 0.036 0.000 1.126 157 I CA 0.157 61.495 61.300 0.062 0.000 1.362 157 I CB 0.402 38.500 38.000 0.163 0.000 1.419 157 I HN 0.145 nan 8.210 nan 0.000 0.533 158 A N 6.970 129.799 122.820 0.015 0.000 2.291 158 A HA 0.551 4.871 4.320 -0.000 0.000 0.311 158 A C -0.622 176.989 177.584 0.046 0.000 1.224 158 A CA -0.508 51.541 52.037 0.019 0.000 0.821 158 A CB 1.462 20.457 19.000 -0.008 0.000 1.172 158 A HN 0.494 nan 8.150 nan 0.000 0.494 159 V N 5.044 125.027 119.914 0.116 0.000 2.350 159 V HA 0.536 4.656 4.120 -0.000 0.000 0.276 159 V C -0.548 175.601 176.094 0.091 0.000 1.028 159 V CA -0.272 62.094 62.300 0.111 0.000 0.860 159 V CB 1.262 33.208 31.823 0.206 0.000 0.990 159 V HN 0.633 nan 8.190 nan 0.000 0.453 160 V N 6.786 126.716 119.914 0.026 0.000 2.394 160 V HA 0.590 4.710 4.120 -0.000 0.000 0.282 160 V C 0.555 176.642 176.094 -0.012 0.000 1.031 160 V CA -0.011 62.299 62.300 0.018 0.000 0.881 160 V CB 1.477 33.299 31.823 -0.001 0.000 0.982 160 V HN 1.033 nan 8.190 nan 0.000 0.451 161 T N 0.266 114.815 114.554 -0.008 0.000 2.940 161 T HA 0.325 4.675 4.350 -0.000 0.000 0.288 161 T C 0.840 175.520 174.700 -0.034 0.000 1.045 161 T CA -0.308 61.770 62.100 -0.037 0.000 1.018 161 T CB 1.678 70.512 68.868 -0.056 0.000 1.151 161 T HN 0.466 nan 8.240 nan 0.000 0.529 162 T N 0.866 115.399 114.554 -0.035 0.000 3.085 162 T HA 0.323 4.673 4.350 -0.000 0.000 0.263 162 T C 1.176 175.837 174.700 -0.064 0.000 1.127 162 T CA 0.408 62.489 62.100 -0.032 0.000 1.103 162 T CB -0.549 68.318 68.868 -0.001 0.000 0.921 162 T HN 0.979 nan 8.240 nan 0.000 0.510 163 A N 1.645 124.413 122.820 -0.087 0.000 2.531 163 A HA 0.137 4.457 4.320 -0.000 0.000 0.236 163 A C 0.759 178.283 177.584 -0.100 0.000 1.062 163 A CA -0.003 51.957 52.037 -0.127 0.000 0.760 163 A CB 0.140 19.038 19.000 -0.169 0.000 0.995 163 A HN 0.388 nan 8.150 nan 0.000 0.501 164 E N -0.119 120.020 120.200 -0.102 0.000 2.501 164 E HA 0.154 4.504 4.350 -0.000 0.000 0.201 164 E C 0.130 176.687 176.600 -0.072 0.000 1.016 164 E CA 0.721 57.080 56.400 -0.069 0.000 0.920 164 E CB 0.702 30.370 29.700 -0.054 0.000 1.023 164 E HN 0.830 nan 8.360 nan 0.000 0.474 165 T N -3.392 111.096 114.554 -0.111 0.000 2.894 165 T HA 0.203 4.553 4.350 -0.000 0.000 0.309 165 T C 0.132 174.714 174.700 -0.195 0.000 1.208 165 T CA -0.902 61.129 62.100 -0.116 0.000 1.016 165 T CB 1.795 70.605 68.868 -0.097 0.000 1.192 165 T HN -0.305 nan 8.240 nan 0.000 0.491 166 D N 1.178 121.457 120.400 -0.202 0.000 2.084 166 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 166 D C 1.673 177.706 176.300 -0.446 0.000 0.990 166 D CA 1.599 55.362 54.000 -0.396 0.000 0.826 166 D CB -0.066 40.597 40.800 -0.228 0.000 0.971 166 D HN 0.734 nan 8.370 nan 0.000 0.453 167 E N 1.263 121.331 120.200 -0.220 0.000 2.086 167 E HA -0.222 4.128 4.350 -0.000 0.000 0.205 167 E C 2.062 178.573 176.600 -0.149 0.000 1.027 167 E CA 1.397 57.731 56.400 -0.109 0.000 0.830 167 E CB -0.262 29.470 29.700 0.054 0.000 0.751 167 E HN 0.475 nan 8.360 nan 0.000 0.456 168 E N 0.164 120.188 120.200 -0.295 0.000 2.017 168 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 168 E C 2.192 178.616 176.600 -0.293 0.000 0.997 168 E CA 0.920 57.065 56.400 -0.426 0.000 0.804 168 E CB -0.309 29.109 29.700 -0.469 0.000 0.757 168 E HN 0.289 nan 8.360 nan 0.000 0.448 169 A N 1.990 124.605 122.820 -0.340 0.000 1.896 169 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 169 A C 2.146 179.501 177.584 -0.381 0.000 1.206 169 A CA 2.335 54.162 52.037 -0.350 0.000 0.647 169 A CB -0.684 18.033 19.000 -0.472 0.000 0.828 169 A HN 0.074 nan 8.150 nan 0.000 0.455 170 R N -0.001 120.167 120.500 -0.555 0.000 2.122 170 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 170 R C 2.262 178.407 176.300 -0.259 0.000 1.129 170 R CA 2.571 58.421 56.100 -0.417 0.000 0.925 170 R CB -1.266 28.826 30.300 -0.347 0.000 0.850 170 R HN 0.477 nan 8.270 nan 0.000 0.431 171 A N 0.952 123.697 122.820 -0.124 0.000 1.849 171 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 171 A C 2.381 179.958 177.584 -0.012 0.000 1.202 171 A CA 1.893 53.935 52.037 0.009 0.000 0.629 171 A CB -1.211 17.931 19.000 0.238 0.000 0.834 171 A HN 0.504 nan 8.150 nan 0.000 0.447 172 L N -0.697 120.509 121.223 -0.028 0.000 2.054 172 L HA -0.285 4.055 4.340 -0.000 0.000 0.220 172 L C 2.419 179.234 176.870 -0.091 0.000 1.081 172 L CA 2.206 57.043 54.840 -0.006 0.000 0.780 172 L CB -0.240 41.788 42.059 -0.051 0.000 0.893 172 L HN 0.523 nan 8.230 nan 0.000 0.438 173 L N -1.082 119.990 121.223 -0.252 0.000 2.102 173 L HA -0.146 4.194 4.340 -0.000 0.000 0.202 173 L C 2.482 179.287 176.870 -0.108 0.000 1.076 173 L CA 1.173 55.698 54.840 -0.525 0.000 0.761 173 L CB -0.710 40.842 42.059 -0.846 0.000 0.921 173 L HN 0.319 nan 8.230 nan 0.000 0.444 174 E N 1.156 121.326 120.200 -0.050 0.000 2.171 174 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 174 E C 1.117 177.788 176.600 0.118 0.000 0.997 174 E CA 1.063 57.490 56.400 0.046 0.000 0.810 174 E CB 0.093 29.721 29.700 -0.120 0.000 0.738 174 E HN 0.458 nan 8.360 nan 0.000 0.467 175 L N 1.238 122.517 121.223 0.093 0.000 3.141 175 L HA 0.293 4.633 4.340 -0.000 0.000 0.263 175 L C 0.765 177.722 176.870 0.144 0.000 1.312 175 L CA -0.185 54.722 54.840 0.112 0.000 1.012 175 L CB 0.754 42.865 42.059 0.087 0.000 1.408 175 L HN 0.185 nan 8.230 nan 0.000 0.559 176 L N -0.586 120.749 121.223 0.187 0.000 3.154 176 L HA 0.435 4.775 4.340 -0.000 0.000 0.280 176 L C 0.882 177.941 176.870 0.315 0.000 1.134 176 L CA 0.641 55.623 54.840 0.237 0.000 1.037 176 L CB 1.095 43.268 42.059 0.189 0.000 1.571 176 L HN 0.382 nan 8.230 nan 0.000 0.576 177 G N 0.031 109.057 108.800 0.378 0.000 2.207 177 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.193 177 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.193 177 G C -0.649 174.488 174.900 0.396 0.000 1.050 177 G CA -0.613 44.690 45.100 0.337 0.000 0.780 177 G HN 0.019 nan 8.290 nan 0.000 0.504 178 F N 1.338 121.381 119.950 0.154 0.000 2.411 178 F HA 0.563 5.090 4.527 -0.000 0.000 0.352 178 F C -2.083 173.771 175.800 0.090 0.000 1.123 178 F CA -2.916 55.137 58.000 0.088 0.000 1.044 178 F CB 2.030 41.149 39.000 0.199 0.000 1.135 178 F HN -0.148 nan 8.300 nan 0.000 0.461 179 P HA 0.315 nan 4.420 nan 0.000 0.285 179 P C -1.167 176.044 177.300 -0.148 0.000 1.259 179 P CA -0.233 62.929 63.100 0.104 0.000 0.794 179 P CB 0.649 32.456 31.700 0.179 0.000 0.940 180 F N 1.250 121.256 119.950 0.094 0.000 2.518 180 F HA 0.423 4.950 4.527 -0.000 0.000 0.323 180 F C 1.739 177.539 175.800 0.001 0.000 1.129 180 F CA -0.733 57.302 58.000 0.059 0.000 0.920 180 F CB 1.840 40.884 39.000 0.073 0.000 1.160 180 F HN 0.229 nan 8.300 nan 0.000 0.440 181 R N 1.741 122.286 120.500 0.075 0.000 2.244 181 R HA -0.216 4.124 4.340 -0.000 0.000 0.252 181 R C 0.352 176.684 176.300 0.052 0.000 1.177 181 R CA 1.474 57.573 56.100 -0.002 0.000 1.004 181 R CB -0.077 30.209 30.300 -0.023 0.000 0.873 181 R HN 0.704 nan 8.270 nan 0.000 0.469 182 K N 0.000 120.477 120.400 0.129 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.345 56.287 0.097 0.000 0.838 182 K CB 0.000 32.542 32.500 0.071 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543