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 1wwk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVAAPLH EKAIQVLKDA GLEVIYEEYP DEDRLVELVK DVEAIIVRSK DATA SEQUENCE PKVTRRVIES APKLKVIARA GVGLDNIDVE AAKEKGIEVV NAPAASSRSV DATA SEQUENCE AELAVGLMFS VARKIAFADR KMREGVWAKK EAMGIELEGK TIGIIGFGRI DATA SEQUENCE GYQVAKIANA LGMNILLYDP YPNEERAKEV NGKFVDLETL LKESDVVTIH DATA SEQUENCE VPLVESTYHL INEERLKLMK KTAILINTSR GPVVDTNALV KALKEGWIAG DATA SEQUENCE AGLDVFEEEP LPKDHPLTKF DNVVLTPHIG ASTVEAQERA GVEVAEKVVK DATA SEQUENCE IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 1.678 122.083 120.400 0.009 0.000 2.259 2 K HA 0.835 5.155 4.320 0.000 0.000 0.252 2 K C -1.965 174.643 176.600 0.014 0.000 0.936 2 K CA -0.562 55.732 56.287 0.012 0.000 0.810 2 K CB 2.038 34.544 32.500 0.011 0.000 1.143 2 K HN 0.558 nan 8.250 nan 0.000 0.427 3 V N 4.754 124.679 119.914 0.019 0.000 2.487 3 V HA 0.341 4.461 4.120 0.000 0.000 0.298 3 V C -0.574 175.538 176.094 0.030 0.000 1.028 3 V CA -1.044 61.270 62.300 0.023 0.000 0.860 3 V CB 1.310 33.148 31.823 0.025 0.000 0.991 3 V HN 0.749 nan 8.190 nan 0.000 0.427 4 L N 5.839 127.078 121.223 0.026 0.000 2.343 4 L HA 0.746 5.086 4.340 0.000 0.000 0.275 4 L C -0.470 176.421 176.870 0.035 0.000 1.056 4 L CA 0.137 54.993 54.840 0.026 0.000 0.804 4 L CB 1.820 43.886 42.059 0.012 0.000 1.203 4 L HN 0.447 nan 8.230 nan 0.000 0.440 5 V N 5.102 125.037 119.914 0.036 0.000 2.380 5 V HA 0.532 4.652 4.120 0.000 0.000 0.286 5 V C 0.521 176.573 176.094 -0.070 0.000 1.015 5 V CA 0.058 62.385 62.300 0.046 0.000 0.834 5 V CB 1.018 32.953 31.823 0.186 0.000 1.009 5 V HN 0.943 nan 8.190 nan 0.000 0.428 6 A N 3.609 126.401 122.820 -0.047 0.000 2.423 6 A HA 0.853 5.173 4.320 0.000 0.000 0.246 6 A C 0.753 178.297 177.584 -0.066 0.000 1.278 6 A CA 0.598 52.590 52.037 -0.076 0.000 0.903 6 A CB 0.186 19.187 19.000 0.002 0.000 0.997 6 A HN 1.089 nan 8.150 nan 0.000 0.510 7 A N 0.143 122.905 122.820 -0.098 0.000 2.566 7 A HA 0.755 5.075 4.320 0.000 0.000 0.292 7 A C -3.185 174.330 177.584 -0.116 0.000 1.112 7 A CA -1.830 50.099 52.037 -0.179 0.000 0.707 7 A CB 0.821 19.895 19.000 0.124 0.000 1.302 7 A HN 0.006 nan 8.150 nan 0.000 0.409 8 P HA 0.330 nan 4.420 nan 0.000 0.265 8 P C -0.784 176.587 177.300 0.118 0.000 1.222 8 P CA 0.476 63.596 63.100 0.032 0.000 0.767 8 P CB 0.540 32.200 31.700 -0.066 0.000 0.801 9 L N 3.345 124.673 121.223 0.176 0.000 2.171 9 L HA 0.577 4.917 4.340 0.000 0.000 0.253 9 L C -0.262 176.677 176.870 0.115 0.000 1.054 9 L CA -1.097 53.823 54.840 0.134 0.000 0.927 9 L CB 1.773 43.908 42.059 0.126 0.000 1.513 9 L HN 0.369 nan 8.230 nan 0.000 0.471 10 H N 0.004 119.056 119.070 -0.030 0.000 2.569 10 H HA 0.200 4.756 4.556 0.000 0.000 0.357 10 H C 0.027 175.320 175.328 -0.059 0.000 1.153 10 H CA -0.477 55.544 56.048 -0.044 0.000 1.193 10 H CB 2.099 31.848 29.762 -0.021 0.000 1.602 10 H HN 0.680 nan 8.280 nan 0.000 0.523 11 E N 3.470 123.520 120.200 -0.251 0.000 2.086 11 E HA -0.262 4.088 4.350 0.000 0.000 0.205 11 E C 1.659 178.229 176.600 -0.049 0.000 1.027 11 E CA 1.595 57.898 56.400 -0.161 0.000 0.830 11 E CB 0.040 29.621 29.700 -0.199 0.000 0.751 11 E HN 0.616 nan 8.360 nan 0.000 0.456 12 K N -0.175 120.236 120.400 0.018 0.000 2.032 12 K HA -0.167 4.153 4.320 0.000 0.000 0.209 12 K C 2.134 178.755 176.600 0.034 0.000 1.048 12 K CA 1.352 57.662 56.287 0.038 0.000 0.927 12 K CB -0.216 32.330 32.500 0.077 0.000 0.712 12 K HN 0.151 nan 8.250 nan 0.000 0.441 13 A N 1.593 124.450 122.820 0.062 0.000 1.851 13 A HA -0.180 4.140 4.320 0.000 0.000 0.216 13 A C 2.112 179.709 177.584 0.023 0.000 1.195 13 A CA 1.786 53.852 52.037 0.047 0.000 0.622 13 A CB -0.755 18.287 19.000 0.071 0.000 0.831 13 A HN 0.356 nan 8.150 nan 0.000 0.444 14 I N -0.728 119.844 120.570 0.004 0.000 2.248 14 I HA -0.326 3.844 4.170 0.000 0.000 0.248 14 I C 2.762 178.870 176.117 -0.014 0.000 1.107 14 I CA 1.940 63.231 61.300 -0.016 0.000 1.373 14 I CB -0.275 37.683 38.000 -0.070 0.000 1.055 14 I HN 0.410 nan 8.210 nan 0.000 0.418 15 Q N 0.616 120.406 119.800 -0.016 0.000 2.123 15 Q HA -0.083 4.257 4.340 0.000 0.000 0.199 15 Q C 2.090 178.088 176.000 -0.004 0.000 0.966 15 Q CA 1.304 57.099 55.803 -0.014 0.000 0.845 15 Q CB -0.179 28.548 28.738 -0.018 0.000 0.907 15 Q HN 0.351 nan 8.270 nan 0.000 0.439 16 V N 0.612 120.528 119.914 0.003 0.000 2.720 16 V HA -0.233 3.887 4.120 0.000 0.000 0.256 16 V C 2.073 178.170 176.094 0.006 0.000 1.082 16 V CA 1.336 63.639 62.300 0.005 0.000 1.101 16 V CB -0.525 31.304 31.823 0.009 0.000 0.693 16 V HN 0.361 nan 8.190 nan 0.000 0.479 17 L N -0.683 120.545 121.223 0.007 0.000 2.072 17 L HA -0.115 4.225 4.340 0.000 0.000 0.205 17 L C 2.503 179.376 176.870 0.005 0.000 1.079 17 L CA 1.485 56.331 54.840 0.009 0.000 0.752 17 L CB -0.533 41.535 42.059 0.014 0.000 0.906 17 L HN 0.241 nan 8.230 nan 0.000 0.436 18 K N 0.031 120.432 120.400 0.002 0.000 2.211 18 K HA -0.146 4.174 4.320 0.000 0.000 0.203 18 K C 1.501 178.101 176.600 -0.001 0.000 1.050 18 K CA 1.308 57.594 56.287 -0.001 0.000 0.945 18 K CB -0.111 32.386 32.500 -0.006 0.000 0.732 18 K HN 0.216 nan 8.250 nan 0.000 0.451 19 D N 0.808 121.208 120.400 -0.001 0.000 2.178 19 D HA -0.107 4.533 4.640 0.000 0.000 0.202 19 D C 1.604 177.904 176.300 0.000 0.000 0.974 19 D CA 1.077 55.077 54.000 -0.001 0.000 0.841 19 D CB 0.017 40.816 40.800 -0.001 0.000 0.953 19 D HN 0.220 nan 8.370 nan 0.000 0.478 20 A N -0.349 122.471 122.820 0.002 0.000 2.206 20 A HA 0.388 4.708 4.320 0.000 0.000 0.211 20 A C 1.622 179.207 177.584 0.002 0.000 1.158 20 A CA 0.993 53.032 52.037 0.002 0.000 0.761 20 A CB -0.335 18.668 19.000 0.003 0.000 0.801 20 A HN 0.267 nan 8.150 nan 0.000 0.473 21 G N -1.068 107.733 108.800 0.002 0.000 2.255 21 G HA2 -0.143 3.817 3.960 0.000 0.000 0.239 21 G HA3 -0.143 3.817 3.960 0.000 0.000 0.239 21 G C -0.247 174.655 174.900 0.004 0.000 1.083 21 G CA 0.174 45.275 45.100 0.002 0.000 0.826 21 G HN 0.442 nan 8.290 nan 0.000 0.493 22 L N -0.561 120.665 121.223 0.005 0.000 2.322 22 L HA 0.734 5.075 4.340 0.000 0.000 0.269 22 L C 0.531 177.406 176.870 0.009 0.000 1.012 22 L CA -1.149 53.695 54.840 0.007 0.000 0.815 22 L CB 1.618 43.682 42.059 0.010 0.000 1.295 22 L HN 0.138 nan 8.230 nan 0.000 0.438 23 E N 0.763 120.969 120.200 0.011 0.000 2.242 23 E HA 0.445 4.795 4.350 0.000 0.000 0.275 23 E C -1.598 175.014 176.600 0.020 0.000 1.002 23 E CA -0.509 55.898 56.400 0.013 0.000 0.841 23 E CB 2.148 31.855 29.700 0.012 0.000 1.109 23 E HN 0.252 nan 8.360 nan 0.000 0.394 24 V N 5.319 125.248 119.914 0.025 0.000 2.444 24 V HA 0.368 4.488 4.120 0.000 0.000 0.294 24 V C -0.261 175.868 176.094 0.058 0.000 1.022 24 V CA -0.653 61.672 62.300 0.041 0.000 0.850 24 V CB 1.311 33.155 31.823 0.035 0.000 0.992 24 V HN 0.496 nan 8.190 nan 0.000 0.426 25 I N 5.706 126.316 120.570 0.066 0.000 2.362 25 I HA 0.433 4.603 4.170 0.000 0.000 0.289 25 I C -0.899 175.283 176.117 0.108 0.000 0.994 25 I CA -0.469 60.874 61.300 0.071 0.000 1.158 25 I CB 1.194 39.215 38.000 0.034 0.000 1.315 25 I HN 0.650 nan 8.210 nan 0.000 0.451 26 Y N 6.309 126.601 120.300 -0.013 0.000 2.326 26 Y HA 0.603 5.153 4.550 0.000 0.000 0.329 26 Y C -0.804 175.080 175.900 -0.027 0.000 0.973 26 Y CA -0.568 57.519 58.100 -0.022 0.000 1.162 26 Y CB 1.290 39.733 38.460 -0.028 0.000 1.147 26 Y HN 0.648 nan 8.280 nan 0.000 0.456 27 E N 5.375 125.077 120.200 -0.829 0.000 2.274 27 E HA 0.162 4.512 4.350 0.000 0.000 0.269 27 E C -1.523 174.642 176.600 -0.725 0.000 0.891 27 E CA -0.762 55.213 56.400 -0.708 0.000 0.784 27 E CB 1.280 30.817 29.700 -0.271 0.000 1.225 27 E HN 0.807 nan 8.360 nan 0.000 0.412 28 E N 4.660 124.455 120.200 -0.674 0.000 2.238 28 E HA -0.029 4.321 4.350 0.000 0.000 0.264 28 E C -1.131 175.298 176.600 -0.284 0.000 1.136 28 E CA -0.166 55.912 56.400 -0.537 0.000 0.929 28 E CB 0.121 29.615 29.700 -0.342 0.000 1.010 28 E HN 0.513 nan 8.360 nan 0.000 0.440 29 Y N 1.733 121.960 120.300 -0.122 0.000 2.944 29 Y HA -0.203 4.347 4.550 0.000 0.000 0.136 29 Y C -2.214 173.643 175.900 -0.071 0.000 1.830 29 Y CA -0.010 58.047 58.100 -0.071 0.000 0.957 29 Y CB -1.958 36.478 38.460 -0.039 0.000 1.558 29 Y HN 0.638 nan 8.280 nan 0.000 0.345 30 P HA 0.469 nan 4.420 nan 0.000 0.341 30 P C -0.346 176.970 177.300 0.027 0.000 1.332 30 P CA 0.049 63.161 63.100 0.020 0.000 0.769 30 P CB 1.148 32.840 31.700 -0.014 0.000 1.726 31 D N -2.629 117.777 120.400 0.009 0.000 2.753 31 D HA 0.117 4.757 4.640 0.000 0.000 0.224 31 D C 0.665 176.966 176.300 0.001 0.000 1.213 31 D CA -0.535 53.467 54.000 0.005 0.000 0.833 31 D CB 1.568 42.370 40.800 0.004 0.000 1.607 31 D HN 0.286 nan 8.370 nan 0.000 0.463 32 E N 0.543 120.742 120.200 -0.001 0.000 2.197 32 E HA -0.300 4.050 4.350 0.000 0.000 0.205 32 E C 0.192 176.791 176.600 -0.001 0.000 1.029 32 E CA 1.931 58.330 56.400 -0.002 0.000 0.828 32 E CB 0.291 29.989 29.700 -0.003 0.000 0.737 32 E HN 0.427 nan 8.360 nan 0.000 0.464 33 D N -0.737 119.662 120.400 -0.001 0.000 2.096 33 D HA -0.157 4.483 4.640 0.000 0.000 0.207 33 D C 2.007 178.306 176.300 -0.002 0.000 0.976 33 D CA 1.507 55.506 54.000 -0.001 0.000 0.875 33 D CB -0.279 40.520 40.800 -0.001 0.000 1.009 33 D HN 0.170 nan 8.370 nan 0.000 0.449 34 R N 0.765 121.263 120.500 -0.003 0.000 2.170 34 R HA -0.145 4.196 4.340 0.000 0.000 0.242 34 R C 2.118 178.414 176.300 -0.006 0.000 1.145 34 R CA 0.816 56.913 56.100 -0.005 0.000 0.984 34 R CB -1.023 29.273 30.300 -0.007 0.000 0.869 34 R HN 0.239 nan 8.270 nan 0.000 0.455 35 L N 1.448 122.668 121.223 -0.005 0.000 2.141 35 L HA -0.077 4.263 4.340 0.000 0.000 0.209 35 L C 2.240 179.109 176.870 -0.002 0.000 1.094 35 L CA 1.154 55.992 54.840 -0.004 0.000 0.763 35 L CB -0.106 41.952 42.059 -0.001 0.000 0.908 35 L HN -0.058 nan 8.230 nan 0.000 0.437 36 V N 0.414 120.327 119.914 -0.002 0.000 2.358 36 V HA -0.266 3.854 4.120 0.000 0.000 0.246 36 V C 2.560 178.654 176.094 -0.001 0.000 1.047 36 V CA 1.897 64.197 62.300 -0.001 0.000 1.035 36 V CB -0.702 31.120 31.823 -0.001 0.000 0.658 36 V HN 0.729 nan 8.190 nan 0.000 0.452 37 E N 0.138 120.337 120.200 -0.001 0.000 2.158 37 E HA -0.141 4.209 4.350 0.000 0.000 0.191 37 E C 2.158 178.757 176.600 -0.001 0.000 0.982 37 E CA 1.080 57.480 56.400 -0.001 0.000 0.823 37 E CB -0.287 29.413 29.700 -0.001 0.000 0.766 37 E HN 0.541 nan 8.360 nan 0.000 0.468 38 L N 1.485 122.706 121.223 -0.003 0.000 2.056 38 L HA -0.093 4.248 4.340 0.000 0.000 0.207 38 L C 2.723 179.593 176.870 -0.000 0.000 1.078 38 L CA 1.224 56.062 54.840 -0.003 0.000 0.749 38 L CB -0.405 41.648 42.059 -0.010 0.000 0.901 38 L HN 0.232 nan 8.230 nan 0.000 0.433 39 V N -1.850 118.064 119.914 0.000 0.000 3.510 39 V HA -0.139 3.981 4.120 0.000 0.000 0.270 39 V C 2.331 178.427 176.094 0.003 0.000 1.201 39 V CA 1.241 63.542 62.300 0.003 0.000 1.166 39 V CB -0.966 30.858 31.823 0.003 0.000 0.825 39 V HN 0.544 nan 8.190 nan 0.000 0.484 40 K N 0.769 121.171 120.400 0.002 0.000 2.097 40 K HA -0.236 4.084 4.320 0.000 0.000 0.206 40 K C 1.672 178.274 176.600 0.003 0.000 1.049 40 K CA 2.295 58.584 56.287 0.002 0.000 0.933 40 K CB -0.347 32.154 32.500 0.002 0.000 0.717 40 K HN 0.457 nan 8.250 nan 0.000 0.442 41 D N 0.820 121.222 120.400 0.004 0.000 2.355 41 D HA -0.019 4.621 4.640 0.000 0.000 0.206 41 D C 0.240 176.543 176.300 0.006 0.000 1.010 41 D CA 0.318 54.321 54.000 0.005 0.000 0.875 41 D CB 0.562 41.365 40.800 0.005 0.000 0.966 41 D HN 0.201 nan 8.370 nan 0.000 0.512 42 V N -0.200 119.718 119.914 0.007 0.000 2.811 42 V HA 0.250 4.370 4.120 0.000 0.000 0.302 42 V C 0.625 176.723 176.094 0.008 0.000 1.063 42 V CA -0.200 62.106 62.300 0.008 0.000 1.088 42 V CB 1.576 33.405 31.823 0.010 0.000 0.982 42 V HN -0.129 nan 8.190 nan 0.000 0.485 43 E N 2.722 122.927 120.200 0.009 0.000 2.481 43 E HA 0.576 4.927 4.350 0.000 0.000 0.198 43 E C 0.373 176.979 176.600 0.009 0.000 1.027 43 E CA 0.809 57.213 56.400 0.008 0.000 0.900 43 E CB 0.892 30.596 29.700 0.007 0.000 0.993 43 E HN 1.124 nan 8.360 nan 0.000 0.482 44 A N 0.468 123.295 122.820 0.011 0.000 2.574 44 A HA 0.688 5.008 4.320 0.000 0.000 0.297 44 A C -1.514 176.080 177.584 0.016 0.000 1.062 44 A CA -0.587 51.458 52.037 0.013 0.000 0.686 44 A CB 1.159 20.168 19.000 0.014 0.000 1.285 44 A HN 0.140 nan 8.150 nan 0.000 0.403 45 I N 1.556 122.137 120.570 0.017 0.000 2.730 45 I HA 0.709 4.880 4.170 0.000 0.000 0.298 45 I C -1.456 174.677 176.117 0.025 0.000 1.089 45 I CA -1.174 60.138 61.300 0.020 0.000 1.041 45 I CB 1.702 39.711 38.000 0.016 0.000 1.235 45 I HN 0.634 nan 8.210 nan 0.000 0.423 46 I N 7.196 127.786 120.570 0.033 0.000 2.647 46 I HA 0.660 4.830 4.170 0.000 0.000 0.295 46 I C -0.863 175.284 176.117 0.051 0.000 1.078 46 I CA -0.764 60.561 61.300 0.041 0.000 1.048 46 I CB 2.067 40.096 38.000 0.048 0.000 1.239 46 I HN 0.409 nan 8.210 nan 0.000 0.421 47 V N 3.113 123.061 119.914 0.057 0.000 3.230 47 V HA 0.649 4.769 4.120 0.000 0.000 0.302 47 V C -1.131 175.014 176.094 0.084 0.000 1.421 47 V CA -0.759 61.590 62.300 0.081 0.000 1.065 47 V CB 2.545 34.409 31.823 0.069 0.000 1.097 47 V HN 0.786 nan 8.190 nan 0.000 0.460 48 R N 0.423 120.994 120.500 0.119 0.000 3.006 48 R HA 0.467 4.807 4.340 0.000 0.000 0.150 48 R C 1.889 178.216 176.300 0.045 0.000 1.285 48 R CA 0.311 56.465 56.100 0.091 0.000 0.813 48 R CB -0.466 29.919 30.300 0.142 0.000 1.582 48 R HN 0.973 nan 8.270 nan 0.000 0.441 49 S N 0.449 116.160 115.700 0.018 0.000 2.465 49 S HA -0.077 4.393 4.470 0.000 0.000 0.241 49 S C 0.490 175.050 174.600 -0.068 0.000 1.000 49 S CA 1.170 59.349 58.200 -0.035 0.000 0.964 49 S CB -0.074 63.089 63.200 -0.062 0.000 0.763 49 S HN 0.268 nan 8.310 nan 0.000 0.512 50 K N 0.201 120.564 120.400 -0.061 0.000 2.548 50 K HA 0.555 4.875 4.320 0.000 0.000 0.282 50 K C -3.100 173.558 176.600 0.097 0.000 1.006 50 K CA -2.211 54.019 56.287 -0.095 0.000 0.892 50 K CB 1.819 34.088 32.500 -0.386 0.000 1.499 50 K HN -0.143 nan 8.250 nan 0.000 0.433 51 P HA 0.147 nan 4.420 nan 0.000 0.297 51 P C -1.450 175.843 177.300 -0.011 0.000 1.303 51 P CA -0.503 62.599 63.100 0.005 0.000 0.753 51 P CB 0.174 31.899 31.700 0.041 0.000 1.281 52 K N -0.799 119.588 120.400 -0.022 0.000 2.227 52 K HA 0.437 4.757 4.320 0.000 0.000 0.280 52 K C -0.741 175.856 176.600 -0.005 0.000 1.041 52 K CA -0.598 55.679 56.287 -0.017 0.000 0.905 52 K CB 0.060 32.546 32.500 -0.024 0.000 1.068 52 K HN -0.008 nan 8.250 nan 0.000 0.470 53 V N 4.080 123.993 119.914 -0.001 0.000 2.284 53 V HA 0.120 4.240 4.120 0.000 0.000 0.260 53 V C 0.318 176.412 176.094 0.000 0.000 1.084 53 V CA -0.538 61.764 62.300 0.002 0.000 0.894 53 V CB -0.308 31.519 31.823 0.006 0.000 1.119 53 V HN 1.031 nan 8.190 nan 0.000 0.484 54 T N 1.508 116.061 114.554 -0.001 0.000 2.788 54 T HA 0.233 4.583 4.350 0.000 0.000 0.280 54 T C 1.261 175.961 174.700 0.000 0.000 0.984 54 T CA -0.359 61.740 62.100 -0.001 0.000 0.972 54 T CB 1.174 70.041 68.868 -0.002 0.000 1.039 54 T HN 0.504 nan 8.240 nan 0.000 0.530 55 R N 0.016 120.516 120.500 -0.000 0.000 2.115 55 R HA -0.044 4.296 4.340 0.000 0.000 0.230 55 R C 2.581 178.881 176.300 0.000 0.000 1.111 55 R CA 1.089 57.189 56.100 0.000 0.000 0.976 55 R CB -0.289 30.011 30.300 0.000 0.000 0.870 55 R HN 0.793 nan 8.270 nan 0.000 0.445 56 R N 0.313 120.813 120.500 -0.000 0.000 2.105 56 R HA -0.111 4.230 4.340 0.000 0.000 0.239 56 R C 1.839 178.139 176.300 0.000 0.000 1.135 56 R CA 1.783 57.883 56.100 -0.000 0.000 0.967 56 R CB -0.108 30.192 30.300 -0.001 0.000 0.861 56 R HN 0.162 nan 8.270 nan 0.000 0.442 57 V N 1.092 121.006 119.914 0.000 0.000 2.283 57 V HA -0.207 3.913 4.120 0.000 0.000 0.243 57 V C 2.360 178.456 176.094 0.002 0.000 1.039 57 V CA 1.305 63.605 62.300 0.001 0.000 1.016 57 V CB -0.402 31.422 31.823 0.002 0.000 0.650 57 V HN 0.295 nan 8.190 nan 0.000 0.449 58 I N 0.697 121.269 120.570 0.002 0.000 2.381 58 I HA -0.249 3.921 4.170 0.000 0.000 0.255 58 I C 2.489 178.607 176.117 0.002 0.000 1.140 58 I CA 1.867 63.169 61.300 0.002 0.000 1.404 58 I CB -1.024 36.977 38.000 0.002 0.000 1.075 58 I HN 0.453 nan 8.210 nan 0.000 0.433 59 E N 0.337 120.538 120.200 0.001 0.000 2.230 59 E HA -0.103 4.247 4.350 0.000 0.000 0.192 59 E C 2.279 178.880 176.600 0.001 0.000 0.987 59 E CA 0.911 57.312 56.400 0.001 0.000 0.841 59 E CB -0.037 29.664 29.700 0.001 0.000 0.783 59 E HN 0.215 nan 8.360 nan 0.000 0.481 60 S N -0.717 114.984 115.700 0.001 0.000 2.428 60 S HA 0.147 4.617 4.470 0.000 0.000 0.230 60 S C 0.849 175.450 174.600 0.002 0.000 1.014 60 S CA 0.524 58.725 58.200 0.001 0.000 0.957 60 S CB -0.215 62.985 63.200 0.001 0.000 0.784 60 S HN 0.331 nan 8.310 nan 0.000 0.499 61 A N 2.452 125.274 122.820 0.002 0.000 2.506 61 A HA 0.518 4.839 4.320 0.000 0.000 0.320 61 A C -1.417 176.169 177.584 0.003 0.000 1.424 61 A CA -1.391 50.647 52.037 0.003 0.000 1.044 61 A CB 0.491 19.494 19.000 0.004 0.000 1.140 61 A HN 0.418 nan 8.150 nan 0.000 0.538 62 P HA -0.054 nan 4.420 nan 0.000 0.227 62 P C 0.695 177.997 177.300 0.003 0.000 1.161 62 P CA 1.044 64.145 63.100 0.002 0.000 0.788 62 P CB 0.272 31.973 31.700 0.002 0.000 0.822 63 K N -0.762 119.640 120.400 0.003 0.000 2.379 63 K HA 0.119 4.439 4.320 0.000 0.000 0.194 63 K C 0.742 177.345 176.600 0.004 0.000 1.031 63 K CA -0.436 55.853 56.287 0.003 0.000 1.037 63 K CB -0.232 32.270 32.500 0.004 0.000 0.824 63 K HN 0.060 nan 8.250 nan 0.000 0.516 64 L N 2.453 123.678 121.223 0.004 0.000 2.584 64 L HA -0.067 4.273 4.340 0.000 0.000 0.272 64 L C 0.825 177.698 176.870 0.005 0.000 1.195 64 L CA 0.804 55.647 54.840 0.005 0.000 0.920 64 L CB 0.495 42.557 42.059 0.005 0.000 1.173 64 L HN -0.090 nan 8.230 nan 0.000 0.489 65 K N 3.268 123.671 120.400 0.005 0.000 2.313 65 K HA 0.322 4.642 4.320 0.000 0.000 0.197 65 K C -0.655 175.948 176.600 0.005 0.000 1.061 65 K CA 0.471 56.761 56.287 0.004 0.000 0.980 65 K CB 0.666 33.168 32.500 0.004 0.000 0.888 65 K HN 0.461 nan 8.250 nan 0.000 0.502 66 V N 0.896 120.814 119.914 0.006 0.000 2.969 66 V HA 0.433 4.553 4.120 0.000 0.000 0.304 66 V C -1.972 174.127 176.094 0.009 0.000 1.192 66 V CA -0.865 61.440 62.300 0.007 0.000 0.962 66 V CB 1.711 33.538 31.823 0.007 0.000 1.045 66 V HN 0.013 nan 8.190 nan 0.000 0.428 67 I N 5.911 126.486 120.570 0.009 0.000 2.362 67 I HA 0.789 4.959 4.170 0.000 0.000 0.289 67 I C 0.216 176.342 176.117 0.013 0.000 0.994 67 I CA -0.536 60.771 61.300 0.012 0.000 1.158 67 I CB 1.768 39.774 38.000 0.010 0.000 1.315 67 I HN 0.792 nan 8.210 nan 0.000 0.451 68 A N 6.898 129.729 122.820 0.017 0.000 2.331 68 A HA 0.696 5.016 4.320 0.000 0.000 0.320 68 A C -0.587 177.011 177.584 0.024 0.000 1.138 68 A CA -0.695 51.354 52.037 0.019 0.000 0.790 68 A CB 1.444 20.456 19.000 0.020 0.000 1.206 68 A HN 0.658 nan 8.150 nan 0.000 0.470 69 R N 2.427 122.940 120.500 0.022 0.000 2.265 69 R HA 0.492 4.832 4.340 0.000 0.000 0.328 69 R C -0.157 176.159 176.300 0.026 0.000 0.969 69 R CA -0.218 55.897 56.100 0.025 0.000 0.832 69 R CB 1.373 31.685 30.300 0.019 0.000 1.139 69 R HN 0.834 nan 8.270 nan 0.000 0.457 70 A N 3.196 126.037 122.820 0.034 0.000 3.026 70 A HA 0.457 4.777 4.320 0.000 0.000 0.272 70 A C 0.592 178.191 177.584 0.025 0.000 1.782 70 A CA 0.679 52.735 52.037 0.031 0.000 1.451 70 A CB -0.448 18.577 19.000 0.042 0.000 1.081 70 A HN 0.923 nan 8.150 nan 0.000 0.611 71 G N -0.854 107.957 108.800 0.018 0.000 2.441 71 G HA2 0.449 4.409 3.960 0.000 0.000 0.222 71 G HA3 0.449 4.409 3.960 0.000 0.000 0.222 71 G C -0.644 174.265 174.900 0.015 0.000 1.254 71 G CA 0.180 45.289 45.100 0.015 0.000 0.959 71 G HN 1.591 nan 8.290 nan 0.000 0.474 72 V N -2.055 117.868 119.914 0.015 0.000 2.864 72 V HA 0.950 5.070 4.120 0.000 0.000 0.314 72 V C 0.638 176.742 176.094 0.018 0.000 1.073 72 V CA 0.163 62.476 62.300 0.021 0.000 0.956 72 V CB 0.847 32.691 31.823 0.036 0.000 1.023 72 V HN 2.915 nan 8.190 nan 0.000 0.435 73 G N 2.169 110.983 108.800 0.023 0.000 2.999 73 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 73 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 73 G C -0.710 174.198 174.900 0.013 0.000 1.057 73 G CA -0.177 44.937 45.100 0.023 0.000 0.784 73 G HN 1.507 nan 8.290 nan 0.000 0.575 74 L N 1.876 123.108 121.223 0.014 0.000 3.110 74 L HA 0.237 4.577 4.340 0.000 0.000 0.266 74 L C 1.816 178.691 176.870 0.008 0.000 1.257 74 L CA 0.082 54.928 54.840 0.010 0.000 1.038 74 L CB 0.225 42.291 42.059 0.011 0.000 1.395 74 L HN 0.791 nan 8.230 nan 0.000 0.566 75 D N 0.474 120.879 120.400 0.008 0.000 2.265 75 D HA -0.217 4.423 4.640 0.000 0.000 0.208 75 D C 0.979 177.279 176.300 0.001 0.000 0.977 75 D CA 1.032 55.036 54.000 0.008 0.000 0.871 75 D CB -0.168 40.638 40.800 0.011 0.000 0.925 75 D HN 0.501 nan 8.370 nan 0.000 0.485 76 N N 0.788 119.486 118.700 -0.004 0.000 2.276 76 N HA 0.067 4.807 4.740 0.000 0.000 0.212 76 N C -0.105 175.403 175.510 -0.004 0.000 1.127 76 N CA -0.200 52.845 53.050 -0.009 0.000 0.834 76 N CB 0.290 38.765 38.487 -0.019 0.000 1.014 76 N HN 0.256 nan 8.380 nan 0.000 0.491 77 I N 0.241 120.811 120.570 0.001 0.000 2.512 77 I HA 0.092 4.262 4.170 0.000 0.000 0.287 77 I C -0.556 175.563 176.117 0.003 0.000 1.069 77 I CA -0.772 60.530 61.300 0.003 0.000 1.056 77 I CB 2.216 40.220 38.000 0.006 0.000 1.229 77 I HN -0.140 nan 8.210 nan 0.000 0.429 78 D N 6.333 126.735 120.400 0.002 0.000 2.541 78 D HA 0.042 4.682 4.640 0.000 0.000 0.231 78 D C 1.227 177.529 176.300 0.003 0.000 1.163 78 D CA 0.226 54.227 54.000 0.002 0.000 1.077 78 D CB 0.847 41.648 40.800 0.001 0.000 1.110 78 D HN 0.303 nan 8.370 nan 0.000 0.499 79 V N 2.616 122.532 119.914 0.003 0.000 2.688 79 V HA -0.235 3.885 4.120 0.000 0.000 0.256 79 V C 2.298 178.394 176.094 0.002 0.000 1.084 79 V CA 1.446 63.748 62.300 0.004 0.000 1.103 79 V CB -0.276 31.549 31.823 0.004 0.000 0.688 79 V HN 0.361 nan 8.190 nan 0.000 0.480 80 E N 0.560 120.761 120.200 0.002 0.000 2.051 80 E HA -0.034 4.316 4.350 0.000 0.000 0.189 80 E C 2.261 178.861 176.600 0.001 0.000 0.979 80 E CA 1.310 57.710 56.400 0.001 0.000 0.803 80 E CB -0.551 29.149 29.700 0.000 0.000 0.761 80 E HN 0.458 nan 8.360 nan 0.000 0.451 81 A N 0.836 123.656 122.820 0.001 0.000 1.948 81 A HA -0.180 4.140 4.320 0.000 0.000 0.220 81 A C 2.375 179.959 177.584 0.001 0.000 1.177 81 A CA 2.309 54.347 52.037 0.001 0.000 0.636 81 A CB -0.959 18.042 19.000 0.001 0.000 0.815 81 A HN 0.347 nan 8.150 nan 0.000 0.449 82 A N -0.259 122.562 122.820 0.002 0.000 1.897 82 A HA -0.088 4.232 4.320 0.000 0.000 0.215 82 A C 2.054 179.638 177.584 0.001 0.000 1.181 82 A CA 2.068 54.106 52.037 0.002 0.000 0.620 82 A CB -0.393 18.608 19.000 0.003 0.000 0.821 82 A HN 0.509 nan 8.150 nan 0.000 0.443 83 K N 0.328 120.729 120.400 0.001 0.000 2.209 83 K HA -0.150 4.171 4.320 0.000 0.000 0.204 83 K C 1.743 178.343 176.600 -0.000 0.000 1.048 83 K CA 1.809 58.096 56.287 0.000 0.000 0.940 83 K CB -0.203 32.297 32.500 0.000 0.000 0.729 83 K HN 0.619 nan 8.250 nan 0.000 0.451 84 E N -0.203 119.997 120.200 0.000 0.000 2.047 84 E HA -0.110 4.240 4.350 0.000 0.000 0.191 84 E C 1.327 177.927 176.600 0.000 0.000 0.987 84 E CA 0.901 57.301 56.400 -0.000 0.000 0.799 84 E CB 0.160 29.860 29.700 0.000 0.000 0.752 84 E HN 0.117 nan 8.360 nan 0.000 0.449 85 K N -0.608 119.793 120.400 0.001 0.000 2.487 85 K HA 0.053 4.373 4.320 0.000 0.000 0.192 85 K C 1.029 177.630 176.600 0.001 0.000 1.027 85 K CA 0.758 57.045 56.287 0.001 0.000 1.054 85 K CB 0.439 32.939 32.500 0.001 0.000 0.824 85 K HN 0.296 nan 8.250 nan 0.000 0.510 86 G N 1.705 110.505 108.800 0.000 0.000 2.136 86 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 86 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 86 G C 0.047 174.947 174.900 0.001 0.000 0.989 86 G CA -0.110 44.990 45.100 0.000 0.000 0.682 86 G HN 0.304 nan 8.290 nan 0.000 0.522 87 I N 1.236 121.807 120.570 0.001 0.000 2.379 87 I HA 0.214 4.384 4.170 0.000 0.000 0.290 87 I C 0.903 177.022 176.117 0.002 0.000 1.063 87 I CA -0.336 60.965 61.300 0.002 0.000 1.351 87 I CB 1.017 39.019 38.000 0.003 0.000 1.410 87 I HN 0.254 nan 8.210 nan 0.000 0.505 88 E N 6.001 126.202 120.200 0.002 0.000 2.344 88 E HA 0.257 4.607 4.350 0.000 0.000 0.270 88 E C -1.192 175.410 176.600 0.004 0.000 1.021 88 E CA -0.368 56.033 56.400 0.002 0.000 0.887 88 E CB 0.981 30.681 29.700 0.001 0.000 0.997 88 E HN 0.358 nan 8.360 nan 0.000 0.429 89 V N 5.407 125.323 119.914 0.004 0.000 2.555 89 V HA 0.482 4.602 4.120 0.000 0.000 0.302 89 V C -0.063 176.034 176.094 0.005 0.000 1.038 89 V CA -0.644 61.660 62.300 0.006 0.000 0.887 89 V CB 1.357 33.183 31.823 0.006 0.000 0.991 89 V HN 0.601 nan 8.190 nan 0.000 0.434 90 V N 1.543 121.462 119.914 0.007 0.000 3.159 90 V HA 0.916 5.036 4.120 0.000 0.000 0.308 90 V C -1.101 174.998 176.094 0.009 0.000 1.190 90 V CA -0.744 61.560 62.300 0.006 0.000 1.037 90 V CB 2.358 34.184 31.823 0.005 0.000 1.060 90 V HN 0.984 nan 8.190 nan 0.000 0.437 91 N N 0.176 118.881 118.700 0.008 0.000 3.243 91 N HA 0.820 5.560 4.740 0.000 0.000 0.280 91 N C -0.864 174.650 175.510 0.008 0.000 1.545 91 N CA -0.286 52.770 53.050 0.010 0.000 0.854 91 N CB 1.601 40.095 38.487 0.012 0.000 1.612 91 N HN 1.400 nan 8.380 nan 0.000 0.577 92 A N -0.271 122.555 122.820 0.009 0.000 2.938 92 A HA 0.561 4.881 4.320 0.000 0.000 0.344 92 A C -2.037 175.551 177.584 0.006 0.000 1.142 92 A CA -1.278 50.762 52.037 0.005 0.000 0.841 92 A CB 0.171 19.174 19.000 0.005 0.000 1.083 92 A HN 0.568 nan 8.150 nan 0.000 0.479 93 P HA -0.206 nan 4.420 nan 0.000 0.213 93 P C 1.934 179.238 177.300 0.005 0.000 1.170 93 P CA 2.274 65.380 63.100 0.009 0.000 0.898 93 P CB 0.273 31.976 31.700 0.006 0.000 0.787 94 A N -0.029 122.789 122.820 -0.004 0.000 2.032 94 A HA -0.224 4.096 4.320 0.000 0.000 0.221 94 A C 2.295 179.877 177.584 -0.003 0.000 1.165 94 A CA 2.225 54.257 52.037 -0.009 0.000 0.645 94 A CB -1.690 17.299 19.000 -0.019 0.000 0.807 94 A HN 0.214 nan 8.150 nan 0.000 0.453 95 A N -0.018 122.801 122.820 -0.001 0.000 1.978 95 A HA -0.079 4.241 4.320 0.000 0.000 0.220 95 A C 2.337 179.923 177.584 0.003 0.000 1.170 95 A CA 2.269 54.306 52.037 -0.001 0.000 0.636 95 A CB -0.636 18.363 19.000 -0.002 0.000 0.810 95 A HN 1.121 nan 8.150 nan 0.000 0.448 96 S N -1.846 113.860 115.700 0.011 0.000 2.524 96 S HA 0.105 4.575 4.470 0.000 0.000 0.215 96 S C 1.625 176.239 174.600 0.024 0.000 0.986 96 S CA 0.744 58.956 58.200 0.019 0.000 0.911 96 S CB -0.076 63.141 63.200 0.028 0.000 0.805 96 S HN 0.355 nan 8.310 nan 0.000 0.501 97 S N 2.866 118.577 115.700 0.018 0.000 2.378 97 S HA -0.220 4.250 4.470 0.000 0.000 0.229 97 S C 1.962 176.571 174.600 0.014 0.000 1.052 97 S CA 2.014 60.224 58.200 0.015 0.000 1.084 97 S CB -0.465 62.739 63.200 0.006 0.000 0.950 97 S HN 0.610 nan 8.310 nan 0.000 0.440 98 R N 1.505 122.015 120.500 0.016 0.000 2.081 98 R HA 0.051 4.391 4.340 0.000 0.000 0.235 98 R C 2.355 178.667 176.300 0.020 0.000 1.131 98 R CA 1.893 58.003 56.100 0.017 0.000 0.960 98 R CB -1.031 29.280 30.300 0.018 0.000 0.856 98 R HN 0.284 nan 8.270 nan 0.000 0.436 99 S N -0.599 115.116 115.700 0.024 0.000 2.382 99 S HA -0.080 4.390 4.470 0.000 0.000 0.228 99 S C 1.833 176.459 174.600 0.043 0.000 1.027 99 S CA 1.308 59.526 58.200 0.031 0.000 0.991 99 S CB -0.173 63.044 63.200 0.029 0.000 0.823 99 S HN 0.176 nan 8.310 nan 0.000 0.469 100 V N 1.838 121.780 119.914 0.048 0.000 2.358 100 V HA -0.146 3.974 4.120 0.000 0.000 0.246 100 V C 2.614 178.748 176.094 0.067 0.000 1.047 100 V CA 1.568 63.909 62.300 0.067 0.000 1.035 100 V CB -1.218 30.654 31.823 0.082 0.000 0.658 100 V HN 0.521 nan 8.190 nan 0.000 0.452 101 A N -0.219 122.617 122.820 0.027 0.000 1.883 101 A HA -0.266 4.054 4.320 0.000 0.000 0.217 101 A C 2.190 179.793 177.584 0.032 0.000 1.186 101 A CA 2.010 54.043 52.037 -0.006 0.000 0.624 101 A CB -0.519 18.453 19.000 -0.047 0.000 0.822 101 A HN 0.609 nan 8.150 nan 0.000 0.444 102 E N -0.956 119.267 120.200 0.038 0.000 2.153 102 E HA -0.169 4.182 4.350 0.000 0.000 0.194 102 E C 1.901 178.544 176.600 0.071 0.000 0.988 102 E CA 1.075 57.507 56.400 0.053 0.000 0.811 102 E CB -0.196 29.530 29.700 0.044 0.000 0.746 102 E HN 0.517 nan 8.360 nan 0.000 0.466 103 L N 0.814 122.078 121.223 0.068 0.000 2.056 103 L HA -0.070 4.270 4.340 0.000 0.000 0.207 103 L C 2.203 179.120 176.870 0.079 0.000 1.078 103 L CA 1.843 56.727 54.840 0.072 0.000 0.749 103 L CB -0.575 41.524 42.059 0.066 0.000 0.901 103 L HN 0.006 nan 8.230 nan 0.000 0.433 104 A N -1.037 121.837 122.820 0.090 0.000 1.908 104 A HA -0.179 4.142 4.320 0.000 0.000 0.218 104 A C 2.262 179.891 177.584 0.074 0.000 1.181 104 A CA 2.204 54.299 52.037 0.097 0.000 0.627 104 A CB -1.141 17.977 19.000 0.196 0.000 0.818 104 A HN 0.315 nan 8.150 nan 0.000 0.445 105 V N -0.253 119.709 119.914 0.081 0.000 2.358 105 V HA -0.142 3.978 4.120 0.000 0.000 0.246 105 V C 2.822 179.023 176.094 0.179 0.000 1.047 105 V CA 1.882 64.233 62.300 0.085 0.000 1.035 105 V CB -1.416 30.474 31.823 0.110 0.000 0.658 105 V HN 0.616 nan 8.190 nan 0.000 0.452 106 G N -0.394 108.518 108.800 0.185 0.000 2.422 106 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 106 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 106 G C 1.602 176.608 174.900 0.176 0.000 1.146 106 G CA 0.827 46.052 45.100 0.209 0.000 0.769 106 G HN 0.454 nan 8.290 nan 0.000 0.547 107 L N -0.293 120.995 121.223 0.110 0.000 2.093 107 L HA 0.023 4.364 4.340 0.000 0.000 0.208 107 L C 2.861 179.766 176.870 0.057 0.000 1.085 107 L CA 1.197 56.083 54.840 0.076 0.000 0.755 107 L CB -0.301 41.783 42.059 0.043 0.000 0.904 107 L HN 0.317 nan 8.230 nan 0.000 0.435 108 M N -0.638 118.975 119.600 0.021 0.000 2.080 108 M HA -0.278 4.202 4.480 0.000 0.000 0.260 108 M C 2.238 178.498 176.300 -0.067 0.000 1.068 108 M CA 2.074 57.334 55.300 -0.067 0.000 1.109 108 M CB -0.179 32.325 32.600 -0.160 0.000 1.342 108 M HN 0.053 nan 8.290 nan 0.000 0.405 109 F N -0.426 119.529 119.950 0.008 0.000 2.102 109 F HA -0.228 4.299 4.527 0.000 0.000 0.298 109 F C 2.957 178.764 175.800 0.011 0.000 1.105 109 F CA 1.804 59.809 58.000 0.008 0.000 1.239 109 F CB -0.603 38.402 39.000 0.008 0.000 0.991 109 F HN 0.244 nan 8.300 nan 0.000 0.474 110 S N -0.387 115.444 115.700 0.219 0.000 2.382 110 S HA -0.138 4.332 4.470 0.000 0.000 0.228 110 S C 2.046 176.705 174.600 0.099 0.000 1.027 110 S CA 1.250 59.532 58.200 0.137 0.000 0.991 110 S CB -0.432 62.833 63.200 0.109 0.000 0.823 110 S HN 0.102 nan 8.310 nan 0.000 0.469 111 V N 1.719 121.674 119.914 0.068 0.000 2.302 111 V HA -0.011 4.109 4.120 0.000 0.000 0.243 111 V C 2.832 178.937 176.094 0.018 0.000 1.036 111 V CA 1.552 63.871 62.300 0.032 0.000 1.020 111 V CB -1.287 30.537 31.823 0.002 0.000 0.657 111 V HN 0.571 nan 8.190 nan 0.000 0.453 112 A N -0.198 122.628 122.820 0.011 0.000 1.948 112 A HA -0.202 4.119 4.320 0.000 0.000 0.220 112 A C 2.103 179.709 177.584 0.036 0.000 1.177 112 A CA 1.627 53.663 52.037 -0.001 0.000 0.636 112 A CB -0.304 18.673 19.000 -0.039 0.000 0.815 112 A HN 0.420 nan 8.150 nan 0.000 0.449 113 R N -1.097 119.452 120.500 0.082 0.000 2.468 113 R HA 0.174 4.515 4.340 0.000 0.000 0.280 113 R C -0.348 176.003 176.300 0.084 0.000 0.963 113 R CA 0.151 56.303 56.100 0.087 0.000 1.083 113 R CB -0.181 30.192 30.300 0.122 0.000 1.200 113 R HN 0.633 nan 8.270 nan 0.000 0.541 114 K N 0.587 121.037 120.400 0.084 0.000 3.077 114 K HA -0.189 4.131 4.320 0.000 0.000 0.264 114 K C 0.874 177.578 176.600 0.174 0.000 1.008 114 K CA 0.385 56.754 56.287 0.136 0.000 0.740 114 K CB -1.667 30.918 32.500 0.143 0.000 1.273 114 K HN 0.211 nan 8.250 nan 0.000 0.477 115 I N -0.178 120.461 120.570 0.114 0.000 2.163 115 I HA -0.274 3.896 4.170 0.000 0.000 0.240 115 I C 2.620 178.774 176.117 0.061 0.000 1.081 115 I CA 1.644 62.986 61.300 0.070 0.000 1.353 115 I CB -0.328 37.706 38.000 0.056 0.000 1.054 115 I HN 0.488 nan 8.210 nan 0.000 0.407 116 A N 0.939 123.812 122.820 0.089 0.000 1.902 116 A HA -0.259 4.062 4.320 0.000 0.000 0.217 116 A C 2.260 179.895 177.584 0.086 0.000 1.181 116 A CA 1.536 53.618 52.037 0.076 0.000 0.623 116 A CB -1.025 18.031 19.000 0.093 0.000 0.818 116 A HN 0.464 nan 8.150 nan 0.000 0.443 117 F N 1.257 121.206 119.950 -0.002 0.000 2.069 117 F HA -0.147 4.380 4.527 0.000 0.000 0.298 117 F C 2.501 178.281 175.800 -0.035 0.000 1.113 117 F CA 1.545 59.540 58.000 -0.009 0.000 1.214 117 F CB -0.731 38.267 39.000 -0.003 0.000 0.978 117 F HN 0.245 nan 8.300 nan 0.000 0.474 118 A N -0.251 122.445 122.820 -0.207 0.000 1.908 118 A HA -0.273 4.048 4.320 0.000 0.000 0.218 118 A C 1.921 179.315 177.584 -0.317 0.000 1.181 118 A CA 2.189 54.011 52.037 -0.359 0.000 0.627 118 A CB -1.434 17.472 19.000 -0.156 0.000 0.818 118 A HN 0.604 nan 8.150 nan 0.000 0.445 119 D N -1.092 119.199 120.400 -0.182 0.000 2.097 119 D HA -0.190 4.450 4.640 0.000 0.000 0.195 119 D C 2.149 178.364 176.300 -0.142 0.000 0.989 119 D CA 1.491 55.410 54.000 -0.135 0.000 0.827 119 D CB -0.131 40.628 40.800 -0.068 0.000 0.966 119 D HN 0.428 nan 8.370 nan 0.000 0.456 120 R N -0.002 120.411 120.500 -0.144 0.000 2.094 120 R HA -0.163 4.177 4.340 0.000 0.000 0.239 120 R C 2.010 178.206 176.300 -0.173 0.000 1.137 120 R CA 1.437 57.463 56.100 -0.124 0.000 0.943 120 R CB 0.030 30.276 30.300 -0.089 0.000 0.850 120 R HN 0.031 nan 8.270 nan 0.000 0.433 121 K N 0.232 120.444 120.400 -0.313 0.000 2.057 121 K HA -0.185 4.135 4.320 0.000 0.000 0.207 121 K C 1.975 178.467 176.600 -0.179 0.000 1.049 121 K CA 1.493 57.601 56.287 -0.298 0.000 0.931 121 K CB -0.389 31.804 32.500 -0.512 0.000 0.714 121 K HN 0.228 nan 8.250 nan 0.000 0.440 122 M N 1.180 120.667 119.600 -0.187 0.000 2.108 122 M HA -0.164 4.316 4.480 0.000 0.000 0.261 122 M C 1.819 178.095 176.300 -0.040 0.000 1.066 122 M CA 1.647 56.887 55.300 -0.101 0.000 1.107 122 M CB -0.078 32.448 32.600 -0.124 0.000 1.356 122 M HN -0.010 nan 8.290 nan 0.000 0.406 123 R N -0.480 119.987 120.500 -0.055 0.000 2.189 123 R HA -0.051 4.289 4.340 0.000 0.000 0.218 123 R C 1.216 177.504 176.300 -0.021 0.000 1.074 123 R CA 1.173 57.256 56.100 -0.028 0.000 0.991 123 R CB -0.247 30.034 30.300 -0.032 0.000 0.883 123 R HN 0.538 nan 8.270 nan 0.000 0.457 124 E N -0.148 120.030 120.200 -0.035 0.000 2.445 124 E HA 0.085 4.435 4.350 0.000 0.000 0.189 124 E C 0.402 176.999 176.600 -0.005 0.000 1.069 124 E CA 0.182 56.569 56.400 -0.022 0.000 0.871 124 E CB 0.671 30.350 29.700 -0.035 0.000 0.991 124 E HN 0.445 nan 8.360 nan 0.000 0.481 125 G N 1.078 109.883 108.800 0.008 0.000 2.198 125 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 125 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 125 G C 0.014 174.948 174.900 0.056 0.000 1.042 125 G CA 0.099 45.222 45.100 0.037 0.000 0.791 125 G HN 0.182 nan 8.290 nan 0.000 0.502 126 V N 0.864 120.799 119.914 0.036 0.000 2.409 126 V HA 0.481 4.601 4.120 0.000 0.000 0.291 126 V C 0.193 176.335 176.094 0.080 0.000 1.020 126 V CA -0.986 61.344 62.300 0.050 0.000 0.848 126 V CB 1.786 33.596 31.823 -0.022 0.000 0.990 126 V HN 0.367 nan 8.190 nan 0.000 0.430 127 W N 6.057 127.333 121.300 -0.040 0.000 2.226 127 W HA 0.490 5.150 4.660 0.000 0.000 0.379 127 W C 0.262 176.770 176.519 -0.019 0.000 0.923 127 W CA -0.727 56.599 57.345 -0.031 0.000 1.524 127 W CB 1.093 30.544 29.460 -0.014 0.000 1.552 127 W HN 0.681 nan 8.180 nan 0.000 0.337 128 A N 4.960 127.642 122.820 -0.230 0.000 3.258 128 A HA 0.064 4.384 4.320 0.000 0.000 0.275 128 A C 1.579 179.085 177.584 -0.129 0.000 1.452 128 A CA -0.185 51.790 52.037 -0.103 0.000 1.120 128 A CB -0.276 18.643 19.000 -0.136 0.000 1.107 128 A HN 0.748 nan 8.150 nan 0.000 0.651 129 K N 0.775 121.072 120.400 -0.172 0.000 2.026 129 K HA -0.104 4.216 4.320 0.000 0.000 0.208 129 K C 1.506 178.139 176.600 0.055 0.000 1.048 129 K CA 1.702 57.946 56.287 -0.071 0.000 0.929 129 K CB -0.098 32.493 32.500 0.151 0.000 0.713 129 K HN 0.470 nan 8.250 nan 0.000 0.439 130 K N 0.021 120.484 120.400 0.105 0.000 2.439 130 K HA -0.078 4.242 4.320 0.000 0.000 0.197 130 K C 0.883 177.536 176.600 0.089 0.000 1.041 130 K CA 0.960 57.304 56.287 0.096 0.000 0.970 130 K CB 0.241 32.803 32.500 0.102 0.000 0.773 130 K HN 0.193 nan 8.250 nan 0.000 0.479 131 E N -0.371 119.902 120.200 0.121 0.000 2.481 131 E HA 0.089 4.439 4.350 0.000 0.000 0.198 131 E C 0.382 177.082 176.600 0.166 0.000 1.027 131 E CA -0.004 56.486 56.400 0.150 0.000 0.900 131 E CB 1.041 30.902 29.700 0.267 0.000 0.993 131 E HN 0.186 nan 8.360 nan 0.000 0.482 132 A N 0.591 123.499 122.820 0.146 0.000 2.630 132 A HA 0.329 4.649 4.320 0.000 0.000 0.290 132 A C 0.322 177.940 177.584 0.058 0.000 1.267 132 A CA -0.516 51.601 52.037 0.133 0.000 0.950 132 A CB -0.400 18.682 19.000 0.137 0.000 1.144 132 A HN 0.175 nan 8.150 nan 0.000 0.527 133 M N 1.234 120.856 119.600 0.036 0.000 2.246 133 M HA 0.478 4.958 4.480 0.000 0.000 0.350 133 M C 0.539 176.846 176.300 0.013 0.000 1.406 133 M CA 0.208 55.522 55.300 0.024 0.000 1.089 133 M CB 0.216 32.828 32.600 0.019 0.000 1.782 133 M HN 0.276 nan 8.290 nan 0.000 0.457 134 G N 5.223 114.035 108.800 0.020 0.000 3.119 134 G HA2 0.782 4.743 3.960 0.000 0.000 0.206 134 G HA3 0.782 4.743 3.960 0.000 0.000 0.206 134 G C -1.035 173.872 174.900 0.012 0.000 1.313 134 G CA -0.734 44.375 45.100 0.015 0.000 1.010 134 G HN 1.056 nan 8.290 nan 0.000 0.578 135 I N -2.590 117.987 120.570 0.011 0.000 2.785 135 I HA 0.685 4.855 4.170 0.000 0.000 0.302 135 I C -0.655 175.469 176.117 0.012 0.000 1.069 135 I CA -0.943 60.359 61.300 0.003 0.000 1.045 135 I CB 2.653 40.643 38.000 -0.016 0.000 1.236 135 I HN 0.488 nan 8.210 nan 0.000 0.429 136 E N 3.763 123.969 120.200 0.009 0.000 2.283 136 E HA 0.335 4.685 4.350 0.000 0.000 0.278 136 E C -0.143 176.449 176.600 -0.012 0.000 1.027 136 E CA -0.526 55.885 56.400 0.018 0.000 0.843 136 E CB 1.574 31.287 29.700 0.020 0.000 1.062 136 E HN 0.804 nan 8.360 nan 0.000 0.401 137 L N 2.783 123.992 121.223 -0.023 0.000 2.298 137 L HA 0.143 4.483 4.340 0.000 0.000 0.209 137 L C 1.118 177.956 176.870 -0.053 0.000 1.084 137 L CA 0.081 54.873 54.840 -0.080 0.000 0.816 137 L CB -0.091 41.850 42.059 -0.195 0.000 0.967 137 L HN 0.633 nan 8.230 nan 0.000 0.460 138 E N 0.639 120.830 120.200 -0.015 0.000 2.529 138 E HA 0.043 4.393 4.350 0.000 0.000 0.259 138 E C 1.074 177.662 176.600 -0.019 0.000 0.966 138 E CA 0.835 57.229 56.400 -0.010 0.000 0.937 138 E CB 0.350 30.055 29.700 0.010 0.000 0.923 138 E HN 0.340 nan 8.360 nan 0.000 0.468 139 G N 3.705 112.490 108.800 -0.025 0.000 2.205 139 G HA2 -0.243 3.717 3.960 0.000 0.000 0.261 139 G HA3 -0.243 3.717 3.960 0.000 0.000 0.261 139 G C 0.223 175.102 174.900 -0.035 0.000 0.980 139 G CA 0.357 45.441 45.100 -0.027 0.000 0.632 139 G HN 0.455 nan 8.290 nan 0.000 0.533 140 K N 0.747 121.121 120.400 -0.044 0.000 2.120 140 K HA 0.558 4.878 4.320 0.000 0.000 0.245 140 K C 0.268 176.834 176.600 -0.057 0.000 1.024 140 K CA 0.009 56.265 56.287 -0.051 0.000 0.906 140 K CB 0.450 32.913 32.500 -0.062 0.000 1.051 140 K HN 0.121 nan 8.250 nan 0.000 0.491 141 T N 1.637 116.157 114.554 -0.056 0.000 2.767 141 T HA 0.423 4.773 4.350 0.000 0.000 0.284 141 T C 0.034 174.696 174.700 -0.064 0.000 0.973 141 T CA -0.481 61.583 62.100 -0.059 0.000 0.996 141 T CB 0.500 69.336 68.868 -0.054 0.000 0.927 141 T HN 0.387 nan 8.240 nan 0.000 0.456 142 I N 2.643 123.173 120.570 -0.068 0.000 2.377 142 I HA 0.664 4.834 4.170 0.000 0.000 0.293 142 I C 0.281 176.364 176.117 -0.055 0.000 0.987 142 I CA -0.546 60.717 61.300 -0.061 0.000 1.185 142 I CB 0.873 38.835 38.000 -0.063 0.000 1.341 142 I HN 0.700 nan 8.210 nan 0.000 0.455 143 G N 8.310 117.087 108.800 -0.039 0.000 2.384 143 G HA2 0.527 4.487 3.960 0.000 0.000 0.316 143 G HA3 0.527 4.487 3.960 0.000 0.000 0.316 143 G C -0.643 174.265 174.900 0.013 0.000 1.160 143 G CA -0.510 44.574 45.100 -0.027 0.000 0.936 143 G HN 0.576 nan 8.290 nan 0.000 0.455 144 I N 3.418 124.004 120.570 0.027 0.000 2.307 144 I HA 0.257 4.427 4.170 0.000 0.000 0.289 144 I C -0.129 176.090 176.117 0.171 0.000 1.021 144 I CA -0.432 60.939 61.300 0.118 0.000 1.224 144 I CB 1.484 39.555 38.000 0.117 0.000 1.376 144 I HN 0.254 nan 8.210 nan 0.000 0.470 145 I N 6.365 127.051 120.570 0.193 0.000 2.287 145 I HA 0.409 4.579 4.170 0.000 0.000 0.290 145 I C 0.558 176.831 176.117 0.260 0.000 1.069 145 I CA -0.138 61.310 61.300 0.247 0.000 1.237 145 I CB 0.821 38.922 38.000 0.168 0.000 1.418 145 I HN 0.864 nan 8.210 nan 0.000 0.481 146 G N 5.474 114.449 108.800 0.291 0.000 2.662 146 G HA2 -0.205 3.755 3.960 0.000 0.000 0.558 146 G HA3 -0.205 3.755 3.960 0.000 0.000 0.558 146 G C -0.755 174.355 174.900 0.350 0.000 1.081 146 G CA -0.912 44.356 45.100 0.279 0.000 1.261 146 G HN 0.449 nan 8.290 nan 0.000 0.559 147 F N 3.672 123.723 119.950 0.169 0.000 2.560 147 F HA 0.590 5.117 4.527 0.000 0.000 0.338 147 F C 0.920 176.818 175.800 0.162 0.000 1.201 147 F CA -0.219 57.877 58.000 0.160 0.000 1.291 147 F CB -0.035 39.080 39.000 0.192 0.000 1.627 147 F HN 0.558 nan 8.300 nan 0.000 0.588 148 G N 2.402 111.207 108.800 0.008 0.000 3.099 148 G HA2 0.204 4.164 3.960 0.000 0.000 0.151 148 G HA3 0.204 4.164 3.960 0.000 0.000 0.151 148 G C 1.021 175.844 174.900 -0.129 0.000 1.265 148 G CA -0.541 44.514 45.100 -0.074 0.000 0.981 148 G HN 0.283 nan 8.290 nan 0.000 0.601 149 R N -0.967 119.488 120.500 -0.075 0.000 2.080 149 R HA -0.031 4.310 4.340 0.000 0.000 0.236 149 R C 2.553 178.837 176.300 -0.027 0.000 1.137 149 R CA 1.568 57.631 56.100 -0.062 0.000 0.943 149 R CB -0.473 29.803 30.300 -0.039 0.000 0.846 149 R HN 0.446 nan 8.270 nan 0.000 0.431 150 I N -0.643 119.905 120.570 -0.036 0.000 2.333 150 I HA -0.090 4.080 4.170 0.000 0.000 0.246 150 I C 2.520 178.486 176.117 -0.252 0.000 1.106 150 I CA 1.088 62.326 61.300 -0.103 0.000 1.411 150 I CB -0.528 37.438 38.000 -0.056 0.000 1.082 150 I HN 0.305 nan 8.210 nan 0.000 0.420 151 G N 0.259 108.947 108.800 -0.186 0.000 2.442 151 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 151 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 151 G C 1.648 176.556 174.900 0.013 0.000 1.141 151 G CA 0.756 45.787 45.100 -0.115 0.000 0.763 151 G HN 0.367 nan 8.290 nan 0.000 0.554 152 Y N 0.931 121.111 120.300 -0.201 0.000 2.145 152 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 152 Y C 3.043 178.908 175.900 -0.059 0.000 1.145 152 Y CA 2.101 60.080 58.100 -0.202 0.000 1.148 152 Y CB -0.060 38.175 38.460 -0.374 0.000 0.981 152 Y HN 0.126 nan 8.280 nan 0.000 0.507 153 Q N -0.216 119.569 119.800 -0.024 0.000 2.084 153 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 153 Q C 2.527 178.448 176.000 -0.132 0.000 0.978 153 Q CA 1.710 57.468 55.803 -0.074 0.000 0.844 153 Q CB -0.898 27.837 28.738 -0.006 0.000 0.898 153 Q HN 0.475 nan 8.270 nan 0.000 0.426 154 V N 1.214 121.040 119.914 -0.146 0.000 2.343 154 V HA -0.268 3.852 4.120 0.000 0.000 0.247 154 V C 2.380 178.416 176.094 -0.098 0.000 1.051 154 V CA 1.817 64.046 62.300 -0.119 0.000 1.036 154 V CB -1.089 30.635 31.823 -0.165 0.000 0.654 154 V HN 0.338 nan 8.190 nan 0.000 0.451 155 A N -0.261 122.498 122.820 -0.101 0.000 1.933 155 A HA -0.260 4.060 4.320 0.000 0.000 0.218 155 A C 2.338 179.820 177.584 -0.169 0.000 1.175 155 A CA 2.138 54.112 52.037 -0.104 0.000 0.628 155 A CB -0.478 18.513 19.000 -0.015 0.000 0.814 155 A HN 0.549 nan 8.150 nan 0.000 0.444 156 K N -0.161 120.073 120.400 -0.276 0.000 2.032 156 K HA -0.120 4.200 4.320 0.000 0.000 0.209 156 K C 1.830 178.359 176.600 -0.119 0.000 1.048 156 K CA 1.748 57.888 56.287 -0.246 0.000 0.927 156 K CB -0.332 31.989 32.500 -0.300 0.000 0.712 156 K HN 0.502 nan 8.250 nan 0.000 0.441 157 I N 0.928 121.444 120.570 -0.090 0.000 2.142 157 I HA -0.257 3.913 4.170 0.000 0.000 0.240 157 I C 2.567 178.664 176.117 -0.033 0.000 1.078 157 I CA 1.220 62.497 61.300 -0.037 0.000 1.343 157 I CB -0.479 37.514 38.000 -0.012 0.000 1.046 157 I HN 0.292 nan 8.210 nan 0.000 0.405 158 A N 1.071 123.859 122.820 -0.053 0.000 1.883 158 A HA -0.302 4.019 4.320 0.000 0.000 0.217 158 A C 2.063 179.614 177.584 -0.055 0.000 1.186 158 A CA 2.465 54.468 52.037 -0.057 0.000 0.624 158 A CB -0.974 17.984 19.000 -0.069 0.000 0.822 158 A HN 0.507 nan 8.150 nan 0.000 0.444 159 N N 0.401 119.061 118.700 -0.067 0.000 2.104 159 N HA -0.119 4.621 4.740 0.000 0.000 0.190 159 N C 1.588 177.075 175.510 -0.038 0.000 1.024 159 N CA 2.115 55.129 53.050 -0.060 0.000 0.853 159 N CB -0.397 38.047 38.487 -0.071 0.000 1.008 159 N HN 0.372 nan 8.380 nan 0.000 0.424 160 A N -0.097 122.705 122.820 -0.030 0.000 2.067 160 A HA 0.112 4.432 4.320 0.000 0.000 0.217 160 A C 2.031 179.616 177.584 0.002 0.000 1.156 160 A CA 0.419 52.449 52.037 -0.012 0.000 0.683 160 A CB -0.414 18.581 19.000 -0.007 0.000 0.808 160 A HN 0.364 nan 8.150 nan 0.000 0.455 161 L N -0.821 120.403 121.223 0.002 0.000 2.610 161 L HA 0.117 4.457 4.340 0.000 0.000 0.232 161 L C 1.563 178.434 176.870 0.003 0.000 1.149 161 L CA 0.550 55.402 54.840 0.020 0.000 0.872 161 L CB -0.342 41.729 42.059 0.019 0.000 0.992 161 L HN 0.579 nan 8.230 nan 0.000 0.447 162 G N 0.256 109.050 108.800 -0.011 0.000 2.160 162 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 162 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 162 G C 0.153 175.036 174.900 -0.029 0.000 1.022 162 G CA -0.013 45.077 45.100 -0.016 0.000 0.741 162 G HN 0.269 nan 8.290 nan 0.000 0.508 163 M N -0.130 119.444 119.600 -0.042 0.000 2.367 163 M HA 0.340 4.820 4.480 0.000 0.000 0.339 163 M C 0.465 176.730 176.300 -0.059 0.000 1.177 163 M CA -0.843 54.424 55.300 -0.055 0.000 1.068 163 M CB 1.154 33.712 32.600 -0.071 0.000 1.602 163 M HN 0.167 nan 8.290 nan 0.000 0.457 164 N N 2.102 120.767 118.700 -0.059 0.000 2.458 164 N HA 0.372 5.112 4.740 0.000 0.000 0.270 164 N C -1.569 173.892 175.510 -0.081 0.000 1.102 164 N CA -0.000 53.011 53.050 -0.064 0.000 0.967 164 N CB 0.487 38.941 38.487 -0.055 0.000 1.078 164 N HN 0.514 nan 8.380 nan 0.000 0.471 165 I N 4.025 124.535 120.570 -0.101 0.000 2.339 165 I HA 0.266 4.436 4.170 0.000 0.000 0.290 165 I C -0.369 175.647 176.117 -0.167 0.000 0.994 165 I CA -0.689 60.530 61.300 -0.135 0.000 1.191 165 I CB 0.982 38.885 38.000 -0.162 0.000 1.343 165 I HN 0.311 nan 8.210 nan 0.000 0.458 166 L N 7.433 128.564 121.223 -0.153 0.000 2.317 166 L HA 0.634 4.975 4.340 0.000 0.000 0.281 166 L C -0.750 176.001 176.870 -0.198 0.000 1.024 166 L CA -0.718 54.027 54.840 -0.157 0.000 0.810 166 L CB 1.650 43.659 42.059 -0.083 0.000 1.240 166 L HN 0.438 nan 8.230 nan 0.000 0.427 167 L N 3.210 124.259 121.223 -0.289 0.000 2.401 167 L HA 0.487 4.827 4.340 0.000 0.000 0.266 167 L C -1.326 175.571 176.870 0.045 0.000 0.991 167 L CA -0.763 53.885 54.840 -0.321 0.000 0.818 167 L CB 2.144 43.583 42.059 -1.034 0.000 1.321 167 L HN 0.392 nan 8.230 nan 0.000 0.413 168 Y N 2.395 122.744 120.300 0.081 0.000 2.349 168 Y HA 0.538 5.088 4.550 0.000 0.000 0.324 168 Y C -1.547 174.498 175.900 0.242 0.000 1.005 168 Y CA -0.549 57.667 58.100 0.194 0.000 1.240 168 Y CB 1.275 39.787 38.460 0.087 0.000 1.117 168 Y HN 0.550 nan 8.280 nan 0.000 0.463 169 D N 8.522 128.742 120.400 -0.301 0.000 2.855 169 D HA 0.272 4.912 4.640 0.000 0.000 0.241 169 D C -2.197 173.813 176.300 -0.482 0.000 1.277 169 D CA -1.912 51.920 54.000 -0.280 0.000 0.918 169 D CB 2.979 43.924 40.800 0.242 0.000 1.462 169 D HN 0.307 nan 8.370 nan 0.000 0.559 170 P HA -0.123 nan 4.420 nan 0.000 0.220 170 P C -0.119 176.648 177.300 -0.887 0.000 1.144 170 P CA 1.086 63.745 63.100 -0.735 0.000 0.800 170 P CB -0.003 31.202 31.700 -0.826 0.000 0.772 171 Y N 0.243 120.450 120.300 -0.155 0.000 2.658 171 Y HA 0.345 4.896 4.550 0.000 0.000 0.362 171 Y C -2.142 173.669 175.900 -0.147 0.000 1.017 171 Y CA -3.278 54.747 58.100 -0.125 0.000 1.134 171 Y CB 0.195 38.619 38.460 -0.060 0.000 1.144 171 Y HN -0.025 nan 8.280 nan 0.000 0.655 172 P HA 0.036 nan 4.420 nan 0.000 0.271 172 P C -0.250 176.923 177.300 -0.211 0.000 1.216 172 P CA -0.005 62.693 63.100 -0.670 0.000 0.771 172 P CB 1.093 31.852 31.700 -1.568 0.000 0.864 173 N N 3.226 122.028 118.700 0.171 0.000 2.707 173 N HA 0.028 4.768 4.740 0.000 0.000 0.235 173 N C 0.804 176.562 175.510 0.413 0.000 1.028 173 N CA -0.223 52.979 53.050 0.253 0.000 0.906 173 N CB 0.594 39.242 38.487 0.268 0.000 1.131 173 N HN 0.175 nan 8.380 nan 0.000 0.509 174 E N 1.248 121.598 120.200 0.249 0.000 2.118 174 E HA -0.204 4.146 4.350 0.000 0.000 0.195 174 E C 1.120 177.865 176.600 0.240 0.000 0.992 174 E CA 0.922 57.489 56.400 0.278 0.000 0.804 174 E CB 0.297 30.082 29.700 0.143 0.000 0.741 174 E HN 0.678 nan 8.360 nan 0.000 0.458 175 E N 1.148 121.461 120.200 0.188 0.000 2.047 175 E HA -0.156 4.194 4.350 0.000 0.000 0.191 175 E C 2.091 178.815 176.600 0.207 0.000 0.987 175 E CA 0.802 57.293 56.400 0.153 0.000 0.799 175 E CB -0.028 29.731 29.700 0.099 0.000 0.752 175 E HN 0.116 nan 8.360 nan 0.000 0.449 176 R N -0.120 120.545 120.500 0.276 0.000 2.120 176 R HA -0.054 4.286 4.340 0.000 0.000 0.234 176 R C 2.368 179.004 176.300 0.560 0.000 1.123 176 R CA 1.148 57.476 56.100 0.380 0.000 0.975 176 R CB -0.216 30.265 30.300 0.303 0.000 0.866 176 R HN 0.170 nan 8.270 nan 0.000 0.446 177 A N 0.923 124.035 122.820 0.485 0.000 1.902 177 A HA -0.212 4.108 4.320 0.000 0.000 0.217 177 A C 1.979 179.614 177.584 0.085 0.000 1.181 177 A CA 1.480 53.593 52.037 0.126 0.000 0.623 177 A CB -0.367 18.610 19.000 -0.038 0.000 0.818 177 A HN 0.232 nan 8.150 nan 0.000 0.443 178 K N -0.230 120.248 120.400 0.130 0.000 2.147 178 K HA -0.181 4.139 4.320 0.000 0.000 0.205 178 K C 1.856 178.511 176.600 0.091 0.000 1.049 178 K CA 1.581 57.919 56.287 0.085 0.000 0.936 178 K CB -0.158 32.395 32.500 0.089 0.000 0.722 178 K HN 0.628 nan 8.250 nan 0.000 0.446 179 E N -0.196 120.097 120.200 0.155 0.000 2.153 179 E HA -0.150 4.200 4.350 0.000 0.000 0.194 179 E C 1.267 177.925 176.600 0.096 0.000 0.988 179 E CA 1.479 57.976 56.400 0.161 0.000 0.811 179 E CB 0.248 30.121 29.700 0.287 0.000 0.746 179 E HN 0.303 nan 8.360 nan 0.000 0.466 180 V N -1.759 118.196 119.914 0.068 0.000 3.176 180 V HA 0.245 4.365 4.120 0.000 0.000 0.332 180 V C 0.093 176.151 176.094 -0.059 0.000 1.414 180 V CA -0.193 62.087 62.300 -0.034 0.000 1.133 180 V CB -0.225 31.536 31.823 -0.104 0.000 1.088 180 V HN 0.163 nan 8.190 nan 0.000 0.473 181 N N 1.416 120.095 118.700 -0.035 0.000 2.699 181 N HA -0.136 4.605 4.740 0.000 0.000 0.256 181 N C 0.301 175.739 175.510 -0.120 0.000 0.993 181 N CA 1.069 54.084 53.050 -0.058 0.000 0.759 181 N CB -1.068 37.393 38.487 -0.045 0.000 0.906 181 N HN 1.017 nan 8.380 nan 0.000 0.541 182 G N 0.415 109.097 108.800 -0.195 0.000 2.389 182 G HA2 0.474 4.435 3.960 0.000 0.000 0.317 182 G HA3 0.474 4.435 3.960 0.000 0.000 0.317 182 G C -0.713 173.979 174.900 -0.346 0.000 1.137 182 G CA -0.733 44.164 45.100 -0.337 0.000 0.870 182 G HN 0.372 nan 8.290 nan 0.000 0.496 183 K N 1.523 121.730 120.400 -0.321 0.000 2.358 183 K HA 0.431 4.751 4.320 0.000 0.000 0.260 183 K C -1.129 175.325 176.600 -0.243 0.000 0.956 183 K CA -0.694 55.468 56.287 -0.209 0.000 0.834 183 K CB 0.864 33.303 32.500 -0.102 0.000 1.102 183 K HN 0.243 nan 8.250 nan 0.000 0.431 184 F N 3.762 123.658 119.950 -0.090 0.000 2.443 184 F HA 0.210 4.737 4.527 0.000 0.000 0.353 184 F C 0.467 176.258 175.800 -0.015 0.000 1.101 184 F CA 0.014 57.975 58.000 -0.064 0.000 1.226 184 F CB 1.227 40.191 39.000 -0.059 0.000 1.140 184 F HN 0.263 nan 8.300 nan 0.000 0.557 185 V N -0.560 119.494 119.914 0.233 0.000 3.206 185 V HA 0.572 4.692 4.120 0.000 0.000 0.305 185 V C -1.082 175.152 176.094 0.234 0.000 1.257 185 V CA -1.513 60.882 62.300 0.159 0.000 1.057 185 V CB 1.646 33.513 31.823 0.074 0.000 1.075 185 V HN 0.661 nan 8.190 nan 0.000 0.443 186 D N 0.665 121.156 120.400 0.152 0.000 2.361 186 D HA 0.214 4.854 4.640 0.000 0.000 0.239 186 D C 0.969 177.257 176.300 -0.020 0.000 1.200 186 D CA -0.366 53.729 54.000 0.159 0.000 0.915 186 D CB 0.751 41.587 40.800 0.061 0.000 1.170 186 D HN 0.569 nan 8.370 nan 0.000 0.444 187 L N 0.001 120.991 121.223 -0.389 0.000 2.046 187 L HA -0.130 4.210 4.340 0.000 0.000 0.208 187 L C 1.971 178.648 176.870 -0.323 0.000 1.077 187 L CA 1.870 56.266 54.840 -0.740 0.000 0.747 187 L CB -1.106 40.300 42.059 -1.089 0.000 0.896 187 L HN 0.720 nan 8.230 nan 0.000 0.432 188 E N -1.399 118.677 120.200 -0.206 0.000 2.077 188 E HA -0.213 4.137 4.350 0.000 0.000 0.193 188 E C 1.906 178.444 176.600 -0.103 0.000 0.989 188 E CA 1.744 58.063 56.400 -0.135 0.000 0.800 188 E CB -0.003 29.639 29.700 -0.097 0.000 0.746 188 E HN 0.540 nan 8.360 nan 0.000 0.452 189 T N 1.533 116.040 114.554 -0.078 0.000 2.746 189 T HA -0.161 4.190 4.350 0.000 0.000 0.267 189 T C 1.872 176.538 174.700 -0.057 0.000 1.039 189 T CA 1.064 63.132 62.100 -0.052 0.000 1.142 189 T CB -0.254 68.600 68.868 -0.024 0.000 0.866 189 T HN 0.184 nan 8.240 nan 0.000 0.444 190 L N 0.551 121.736 121.223 -0.063 0.000 2.012 190 L HA -0.080 4.260 4.340 0.000 0.000 0.210 190 L C 2.264 179.092 176.870 -0.071 0.000 1.073 190 L CA 1.496 56.303 54.840 -0.056 0.000 0.748 190 L CB -0.317 41.716 42.059 -0.044 0.000 0.891 190 L HN 0.265 nan 8.230 nan 0.000 0.431 191 L N -0.380 120.785 121.223 -0.096 0.000 2.083 191 L HA -0.236 4.104 4.340 0.000 0.000 0.209 191 L C 2.585 179.409 176.870 -0.077 0.000 1.083 191 L CA 1.453 56.238 54.840 -0.090 0.000 0.752 191 L CB -0.432 41.561 42.059 -0.110 0.000 0.899 191 L HN 0.244 nan 8.230 nan 0.000 0.433 192 K N -0.292 120.063 120.400 -0.075 0.000 2.228 192 K HA -0.095 4.225 4.320 0.000 0.000 0.202 192 K C 1.631 178.198 176.600 -0.055 0.000 1.051 192 K CA 0.929 57.176 56.287 -0.066 0.000 0.960 192 K CB 0.129 32.590 32.500 -0.065 0.000 0.743 192 K HN 0.323 nan 8.250 nan 0.000 0.458 193 E N 0.058 120.226 120.200 -0.052 0.000 2.476 193 E HA 0.085 4.435 4.350 0.000 0.000 0.199 193 E C -0.345 176.226 176.600 -0.047 0.000 1.021 193 E CA -0.179 56.193 56.400 -0.046 0.000 0.907 193 E CB 0.877 30.552 29.700 -0.042 0.000 0.974 193 E HN 0.016 nan 8.360 nan 0.000 0.489 194 S N 1.046 116.716 115.700 -0.051 0.000 2.584 194 S HA 0.094 4.565 4.470 0.000 0.000 0.273 194 S C 0.341 174.910 174.600 -0.050 0.000 1.311 194 S CA -0.522 57.647 58.200 -0.051 0.000 1.034 194 S CB 1.005 64.174 63.200 -0.051 0.000 0.939 194 S HN 0.121 nan 8.310 nan 0.000 0.513 195 D N 0.435 120.804 120.400 -0.053 0.000 2.355 195 D HA 0.138 4.778 4.640 0.000 0.000 0.206 195 D C -0.177 176.088 176.300 -0.059 0.000 1.010 195 D CA 0.747 54.715 54.000 -0.053 0.000 0.875 195 D CB 0.536 41.303 40.800 -0.054 0.000 0.966 195 D HN 0.215 nan 8.370 nan 0.000 0.512 196 V N 1.518 121.395 119.914 -0.061 0.000 2.623 196 V HA 0.309 4.429 4.120 0.000 0.000 0.304 196 V C -0.328 175.735 176.094 -0.051 0.000 1.054 196 V CA -0.818 61.445 62.300 -0.063 0.000 0.882 196 V CB 2.858 34.635 31.823 -0.076 0.000 1.002 196 V HN -0.281 nan 8.190 nan 0.000 0.424 197 V N 3.404 123.288 119.914 -0.051 0.000 2.378 197 V HA 0.573 4.694 4.120 0.000 0.000 0.288 197 V C 0.085 176.150 176.094 -0.050 0.000 1.016 197 V CA -0.190 62.083 62.300 -0.044 0.000 0.840 197 V CB 1.869 33.660 31.823 -0.053 0.000 0.994 197 V HN 0.938 nan 8.190 nan 0.000 0.431 198 T N 6.313 120.851 114.554 -0.028 0.000 2.807 198 T HA 0.627 4.978 4.350 0.000 0.000 0.279 198 T C -0.695 173.902 174.700 -0.171 0.000 0.993 198 T CA -0.513 61.542 62.100 -0.075 0.000 0.970 198 T CB 0.589 69.497 68.868 0.067 0.000 0.950 198 T HN 0.298 nan 8.240 nan 0.000 0.441 199 I N 5.794 126.148 120.570 -0.360 0.000 2.331 199 I HA 0.364 4.534 4.170 0.000 0.000 0.292 199 I C 0.428 176.154 176.117 -0.652 0.000 0.998 199 I CA -0.512 60.590 61.300 -0.330 0.000 1.267 199 I CB 0.826 38.709 38.000 -0.195 0.000 1.386 199 I HN 0.752 nan 8.210 nan 0.000 0.476 200 H N 5.521 124.625 119.070 0.056 0.000 2.825 200 H HA 0.314 4.870 4.556 0.000 0.000 0.226 200 H C -0.352 175.021 175.328 0.076 0.000 1.414 200 H CA -0.096 55.987 56.048 0.059 0.000 1.198 200 H CB 1.141 30.947 29.762 0.072 0.000 2.013 200 H HN 0.415 nan 8.280 nan 0.000 0.530 201 V N -0.896 119.088 119.914 0.116 0.000 2.994 201 V HA 0.737 4.857 4.120 0.000 0.000 0.318 201 V C -2.384 173.764 176.094 0.090 0.000 1.085 201 V CA -2.282 60.090 62.300 0.120 0.000 0.998 201 V CB 2.644 34.540 31.823 0.123 0.000 1.063 201 V HN 0.028 nan 8.190 nan 0.000 0.447 202 P HA 0.368 nan 4.420 nan 0.000 0.280 202 P C -1.035 176.312 177.300 0.079 0.000 1.272 202 P CA -0.592 62.553 63.100 0.075 0.000 0.819 202 P CB 1.421 33.162 31.700 0.068 0.000 1.122 203 L N 2.340 123.608 121.223 0.075 0.000 2.295 203 L HA 0.299 4.639 4.340 0.000 0.000 0.288 203 L C -0.216 176.706 176.870 0.086 0.000 1.079 203 L CA -0.192 54.702 54.840 0.090 0.000 0.830 203 L CB -0.542 41.572 42.059 0.092 0.000 1.200 203 L HN 0.242 nan 8.230 nan 0.000 0.438 204 V N 1.761 121.734 119.914 0.098 0.000 3.156 204 V HA 0.610 4.730 4.120 0.000 0.000 0.311 204 V C 1.025 177.177 176.094 0.096 0.000 1.208 204 V CA -0.699 61.651 62.300 0.083 0.000 1.063 204 V CB 1.376 33.249 31.823 0.083 0.000 1.098 204 V HN 0.597 nan 8.190 nan 0.000 0.452 205 E N 1.368 121.610 120.200 0.070 0.000 2.085 205 E HA -0.211 4.139 4.350 0.000 0.000 0.194 205 E C 2.016 178.679 176.600 0.106 0.000 0.994 205 E CA 2.364 58.803 56.400 0.065 0.000 0.801 205 E CB -0.179 29.544 29.700 0.037 0.000 0.743 205 E HN 1.018 nan 8.360 nan 0.000 0.453 206 S N -0.720 115.042 115.700 0.104 0.000 2.515 206 S HA -0.071 4.399 4.470 0.000 0.000 0.231 206 S C 1.843 176.521 174.600 0.129 0.000 0.987 206 S CA 1.423 59.690 58.200 0.111 0.000 0.936 206 S CB -0.444 62.818 63.200 0.102 0.000 0.766 206 S HN 0.311 nan 8.310 nan 0.000 0.528 207 T N -2.932 111.707 114.554 0.141 0.000 3.069 207 T HA 0.232 4.582 4.350 0.000 0.000 0.252 207 T C 0.240 175.027 174.700 0.146 0.000 1.053 207 T CA -0.611 61.568 62.100 0.132 0.000 0.964 207 T CB -0.699 68.240 68.868 0.118 0.000 1.005 207 T HN 0.379 nan 8.240 nan 0.000 0.532 208 Y N 3.542 123.876 120.300 0.057 0.000 2.650 208 Y HA 0.110 4.660 4.550 0.000 0.000 0.331 208 Y C 0.838 176.822 175.900 0.140 0.000 1.165 208 Y CA -0.052 58.075 58.100 0.045 0.000 1.473 208 Y CB -0.830 37.608 38.460 -0.036 0.000 1.224 208 Y HN 0.519 nan 8.280 nan 0.000 0.533 209 H N 3.852 122.536 119.070 -0.644 0.000 2.741 209 H HA -0.269 4.287 4.556 0.000 0.000 0.305 209 H C 1.243 176.461 175.328 -0.183 0.000 1.169 209 H CA 0.345 56.111 56.048 -0.470 0.000 1.144 209 H CB -0.661 28.740 29.762 -0.602 0.000 1.397 209 H HN 0.736 nan 8.280 nan 0.000 0.409 210 L N 0.445 121.668 121.223 0.001 0.000 2.042 210 L HA -0.090 4.250 4.340 0.000 0.000 0.210 210 L C 1.113 177.964 176.870 -0.032 0.000 1.076 210 L CA 1.745 56.591 54.840 0.010 0.000 0.749 210 L CB 0.075 42.153 42.059 0.032 0.000 0.893 210 L HN 0.251 nan 8.230 nan 0.000 0.432 211 I N 1.933 122.465 120.570 -0.063 0.000 2.256 211 I HA 0.148 4.318 4.170 0.000 0.000 0.294 211 I C -0.154 175.899 176.117 -0.108 0.000 1.127 211 I CA -0.142 61.109 61.300 -0.081 0.000 1.247 211 I CB -1.285 36.663 38.000 -0.086 0.000 1.460 211 I HN 0.414 nan 8.210 nan 0.000 0.511 212 N N 3.692 122.345 118.700 -0.079 0.000 2.671 212 N HA 0.193 4.933 4.740 0.000 0.000 0.303 212 N C 0.766 176.258 175.510 -0.029 0.000 1.277 212 N CA -0.761 52.244 53.050 -0.075 0.000 0.933 212 N CB 0.744 39.208 38.487 -0.038 0.000 1.190 212 N HN 0.329 nan 8.380 nan 0.000 0.600 213 E N -0.428 119.776 120.200 0.007 0.000 2.070 213 E HA -0.321 4.029 4.350 0.000 0.000 0.197 213 E C 1.274 177.844 176.600 -0.049 0.000 1.004 213 E CA 1.485 57.925 56.400 0.067 0.000 0.805 213 E CB -0.025 29.741 29.700 0.109 0.000 0.744 213 E HN 0.745 nan 8.360 nan 0.000 0.451 214 E N 0.184 120.343 120.200 -0.068 0.000 2.038 214 E HA -0.239 4.111 4.350 0.000 0.000 0.195 214 E C 2.203 178.725 176.600 -0.129 0.000 1.000 214 E CA 1.182 57.514 56.400 -0.114 0.000 0.803 214 E CB 0.032 29.685 29.700 -0.078 0.000 0.750 214 E HN 0.187 nan 8.360 nan 0.000 0.448 215 R N 0.049 120.492 120.500 -0.095 0.000 2.120 215 R HA -0.088 4.252 4.340 0.000 0.000 0.234 215 R C 2.599 178.842 176.300 -0.096 0.000 1.123 215 R CA 0.910 56.950 56.100 -0.099 0.000 0.975 215 R CB -0.283 29.963 30.300 -0.089 0.000 0.866 215 R HN 0.301 nan 8.270 nan 0.000 0.446 216 L N 0.835 122.019 121.223 -0.066 0.000 2.141 216 L HA -0.160 4.180 4.340 0.000 0.000 0.209 216 L C 2.200 179.017 176.870 -0.089 0.000 1.094 216 L CA 1.365 56.196 54.840 -0.015 0.000 0.763 216 L CB -0.227 41.904 42.059 0.120 0.000 0.908 216 L HN 0.132 nan 8.230 nan 0.000 0.437 217 K N -0.059 120.182 120.400 -0.266 0.000 2.211 217 K HA -0.097 4.223 4.320 0.000 0.000 0.203 217 K C 2.024 178.458 176.600 -0.277 0.000 1.050 217 K CA 0.905 56.910 56.287 -0.471 0.000 0.945 217 K CB -0.030 32.099 32.500 -0.618 0.000 0.732 217 K HN 0.293 nan 8.250 nan 0.000 0.451 218 L N 0.577 121.686 121.223 -0.190 0.000 2.156 218 L HA -0.045 4.295 4.340 0.000 0.000 0.208 218 L C 1.281 178.086 176.870 -0.110 0.000 1.095 218 L CA 0.368 55.123 54.840 -0.141 0.000 0.770 218 L CB -0.205 41.780 42.059 -0.123 0.000 0.914 218 L HN 0.214 nan 8.230 nan 0.000 0.439 219 M N 0.040 119.584 119.600 -0.094 0.000 2.219 219 M HA 0.045 4.525 4.480 0.000 0.000 0.307 219 M C 0.340 176.608 176.300 -0.054 0.000 1.116 219 M CA 0.449 55.710 55.300 -0.066 0.000 1.181 219 M CB 0.330 32.901 32.600 -0.047 0.000 1.410 219 M HN -0.039 nan 8.290 nan 0.000 0.454 220 K N 1.070 121.443 120.400 -0.044 0.000 2.295 220 K HA 0.049 4.369 4.320 0.000 0.000 0.270 220 K C 0.519 177.110 176.600 -0.015 0.000 1.011 220 K CA -0.373 55.894 56.287 -0.034 0.000 0.953 220 K CB 0.596 33.075 32.500 -0.035 0.000 0.956 220 K HN 0.319 nan 8.250 nan 0.000 0.477 221 K N 0.568 120.965 120.400 -0.004 0.000 2.280 221 K HA -0.093 4.228 4.320 0.000 0.000 0.202 221 K C 1.650 178.250 176.600 0.001 0.000 1.047 221 K CA 1.423 57.722 56.287 0.020 0.000 0.942 221 K CB -0.194 32.322 32.500 0.027 0.000 0.739 221 K HN 0.778 nan 8.250 nan 0.000 0.457 222 T N -2.720 111.825 114.554 -0.014 0.000 3.086 222 T HA 0.435 4.785 4.350 0.000 0.000 0.250 222 T C 0.680 175.360 174.700 -0.033 0.000 1.074 222 T CA -0.240 61.845 62.100 -0.024 0.000 0.988 222 T CB 0.108 68.961 68.868 -0.024 0.000 0.988 222 T HN 0.038 nan 8.240 nan 0.000 0.530 223 A N 1.233 124.033 122.820 -0.032 0.000 2.332 223 A HA 0.719 5.039 4.320 0.000 0.000 0.258 223 A C -0.069 177.487 177.584 -0.048 0.000 1.087 223 A CA -0.711 51.301 52.037 -0.041 0.000 0.802 223 A CB 0.207 19.183 19.000 -0.041 0.000 1.042 223 A HN 0.568 nan 8.150 nan 0.000 0.489 224 I N 0.553 121.090 120.570 -0.055 0.000 2.530 224 I HA 0.366 4.536 4.170 0.000 0.000 0.297 224 I C -0.852 175.228 176.117 -0.062 0.000 1.011 224 I CA -0.651 60.613 61.300 -0.060 0.000 1.107 224 I CB 1.863 39.826 38.000 -0.062 0.000 1.285 224 I HN 0.570 nan 8.210 nan 0.000 0.436 225 L N 7.465 128.649 121.223 -0.066 0.000 2.322 225 L HA 0.609 4.949 4.340 0.000 0.000 0.281 225 L C -1.071 175.752 176.870 -0.078 0.000 1.014 225 L CA -0.217 54.579 54.840 -0.072 0.000 0.815 225 L CB 1.128 43.141 42.059 -0.075 0.000 1.247 225 L HN 0.306 nan 8.230 nan 0.000 0.421 226 I N 4.199 124.716 120.570 -0.088 0.000 2.465 226 I HA 0.429 4.599 4.170 0.000 0.000 0.291 226 I C -0.750 175.271 176.117 -0.159 0.000 1.014 226 I CA -0.554 60.685 61.300 -0.101 0.000 1.093 226 I CB 1.593 39.552 38.000 -0.068 0.000 1.267 226 I HN 0.633 nan 8.210 nan 0.000 0.431 227 N N 3.463 122.057 118.700 -0.178 0.000 2.577 227 N HA 0.301 5.041 4.740 0.000 0.000 0.275 227 N C 0.077 175.443 175.510 -0.241 0.000 1.091 227 N CA -0.280 52.633 53.050 -0.228 0.000 0.843 227 N CB 1.124 39.479 38.487 -0.220 0.000 1.295 227 N HN 0.660 nan 8.380 nan 0.000 0.530 228 T N -0.887 113.534 114.554 -0.222 0.000 3.132 228 T HA 0.154 4.504 4.350 0.000 0.000 0.274 228 T C 1.185 175.815 174.700 -0.117 0.000 1.011 228 T CA 0.331 62.343 62.100 -0.147 0.000 0.899 228 T CB -0.149 68.710 68.868 -0.015 0.000 1.089 228 T HN 0.292 nan 8.240 nan 0.000 0.543 229 S N 1.592 117.202 115.700 -0.150 0.000 2.339 229 S HA 0.413 4.883 4.470 0.000 0.000 0.189 229 S C 0.652 175.192 174.600 -0.100 0.000 0.966 229 S CA -0.432 57.723 58.200 -0.076 0.000 0.925 229 S CB 0.051 63.214 63.200 -0.062 0.000 0.890 229 S HN 0.412 nan 8.310 nan 0.000 0.539 230 R N -0.513 119.925 120.500 -0.104 0.000 2.584 230 R HA 0.441 4.782 4.340 0.000 0.000 0.276 230 R C 1.078 177.320 176.300 -0.096 0.000 1.046 230 R CA -0.116 55.928 56.100 -0.093 0.000 0.906 230 R CB 1.549 31.847 30.300 -0.003 0.000 1.215 230 R HN 0.464 nan 8.270 nan 0.000 0.449 231 G N 2.786 111.521 108.800 -0.108 0.000 2.574 231 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 231 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 231 G C -1.077 173.829 174.900 0.009 0.000 1.173 231 G CA 0.975 46.032 45.100 -0.071 0.000 0.772 231 G HN 0.414 nan 8.290 nan 0.000 0.585 232 P HA -0.039 nan 4.420 nan 0.000 0.220 232 P C 1.873 179.209 177.300 0.060 0.000 1.144 232 P CA 0.575 63.752 63.100 0.127 0.000 0.800 232 P CB -0.059 31.775 31.700 0.223 0.000 0.772 233 V N -1.507 118.423 119.914 0.025 0.000 2.720 233 V HA -0.104 4.017 4.120 0.000 0.000 0.256 233 V C 1.184 177.250 176.094 -0.047 0.000 1.082 233 V CA 1.187 63.487 62.300 -0.001 0.000 1.101 233 V CB -0.491 31.324 31.823 -0.013 0.000 0.693 233 V HN -0.065 nan 8.190 nan 0.000 0.479 234 V N 0.531 120.401 119.914 -0.073 0.000 2.495 234 V HA 0.333 4.453 4.120 0.000 0.000 0.298 234 V C -0.328 175.601 176.094 -0.275 0.000 1.031 234 V CA -0.849 61.364 62.300 -0.144 0.000 0.871 234 V CB 1.825 33.576 31.823 -0.121 0.000 0.988 234 V HN 0.234 nan 8.190 nan 0.000 0.432 235 D N 3.344 123.446 120.400 -0.496 0.000 2.383 235 D HA 0.071 4.711 4.640 0.000 0.000 0.245 235 D C 1.317 177.435 176.300 -0.303 0.000 1.263 235 D CA 0.255 53.766 54.000 -0.815 0.000 0.936 235 D CB 1.380 41.742 40.800 -0.729 0.000 1.053 235 D HN 0.628 nan 8.370 nan 0.000 0.507 236 T N 3.317 117.781 114.554 -0.150 0.000 2.665 236 T HA -0.181 4.170 4.350 0.000 0.000 0.268 236 T C 1.578 176.293 174.700 0.025 0.000 1.035 236 T CA 1.019 63.127 62.100 0.013 0.000 1.151 236 T CB -0.008 68.945 68.868 0.141 0.000 0.862 236 T HN 0.462 nan 8.240 nan 0.000 0.438 237 N N 1.360 120.062 118.700 0.004 0.000 2.166 237 N HA -0.024 4.716 4.740 0.000 0.000 0.186 237 N C 2.124 177.624 175.510 -0.016 0.000 1.019 237 N CA 1.284 54.339 53.050 0.009 0.000 0.856 237 N CB -0.445 38.052 38.487 0.017 0.000 0.993 237 N HN 0.452 nan 8.380 nan 0.000 0.426 238 A N 0.956 123.750 122.820 -0.044 0.000 1.969 238 A HA -0.050 4.271 4.320 0.000 0.000 0.218 238 A C 2.200 179.775 177.584 -0.014 0.000 1.169 238 A CA 0.719 52.752 52.037 -0.006 0.000 0.635 238 A CB -0.453 18.537 19.000 -0.018 0.000 0.810 238 A HN 0.211 nan 8.150 nan 0.000 0.445 239 L N -0.212 120.983 121.223 -0.046 0.000 2.072 239 L HA -0.037 4.303 4.340 0.000 0.000 0.205 239 L C 2.308 179.104 176.870 -0.123 0.000 1.079 239 L CA 1.718 56.517 54.840 -0.068 0.000 0.752 239 L CB -0.629 41.395 42.059 -0.058 0.000 0.906 239 L HN 0.119 nan 8.230 nan 0.000 0.436 240 V N 0.229 120.115 119.914 -0.047 0.000 2.332 240 V HA -0.320 3.800 4.120 0.000 0.000 0.248 240 V C 2.696 178.736 176.094 -0.089 0.000 1.055 240 V CA 2.175 64.483 62.300 0.014 0.000 1.038 240 V CB -0.725 31.185 31.823 0.145 0.000 0.651 240 V HN 0.554 nan 8.190 nan 0.000 0.450 241 K N 0.147 120.451 120.400 -0.160 0.000 2.057 241 K HA -0.141 4.179 4.320 0.000 0.000 0.206 241 K C 2.174 178.359 176.600 -0.693 0.000 1.050 241 K CA 1.446 57.529 56.287 -0.340 0.000 0.935 241 K CB -0.284 32.037 32.500 -0.298 0.000 0.715 241 K HN 0.422 nan 8.250 nan 0.000 0.439 242 A N 1.268 123.746 122.820 -0.570 0.000 1.933 242 A HA -0.102 4.218 4.320 0.000 0.000 0.218 242 A C 2.089 179.402 177.584 -0.451 0.000 1.175 242 A CA 1.181 52.903 52.037 -0.525 0.000 0.628 242 A CB -0.493 18.538 19.000 0.053 0.000 0.814 242 A HN 0.307 nan 8.150 nan 0.000 0.444 243 L N -0.648 120.301 121.223 -0.455 0.000 2.044 243 L HA -0.149 4.191 4.340 0.000 0.000 0.205 243 L C 2.638 179.256 176.870 -0.420 0.000 1.075 243 L CA 1.783 56.268 54.840 -0.592 0.000 0.747 243 L CB -0.406 40.918 42.059 -1.225 0.000 0.903 243 L HN 0.458 nan 8.230 nan 0.000 0.435 244 K N 0.179 120.429 120.400 -0.251 0.000 2.057 244 K HA -0.189 4.131 4.320 0.000 0.000 0.207 244 K C 1.776 178.277 176.600 -0.164 0.000 1.049 244 K CA 1.383 57.672 56.287 0.004 0.000 0.931 244 K CB 0.111 32.637 32.500 0.044 0.000 0.714 244 K HN 0.263 nan 8.250 nan 0.000 0.440 245 E N -0.667 119.291 120.200 -0.403 0.000 2.371 245 E HA -0.008 4.342 4.350 0.000 0.000 0.194 245 E C 0.871 177.312 176.600 -0.266 0.000 1.012 245 E CA 0.850 56.990 56.400 -0.433 0.000 0.860 245 E CB 0.392 29.530 29.700 -0.937 0.000 0.811 245 E HN 0.608 nan 8.360 nan 0.000 0.502 246 G N 1.214 109.869 108.800 -0.243 0.000 2.171 246 G HA2 -0.192 3.768 3.960 0.000 0.000 0.238 246 G HA3 -0.192 3.768 3.960 0.000 0.000 0.238 246 G C 0.352 175.301 174.900 0.082 0.000 1.039 246 G CA 0.227 45.283 45.100 -0.074 0.000 0.759 246 G HN 0.162 nan 8.290 nan 0.000 0.501 247 W N -0.186 121.072 121.300 -0.071 0.000 2.519 247 W HA 0.372 5.033 4.660 0.000 0.000 0.266 247 W C 1.686 178.159 176.519 -0.077 0.000 1.253 247 W CA 0.962 58.267 57.345 -0.067 0.000 1.274 247 W CB -0.337 29.082 29.460 -0.068 0.000 1.114 247 W HN 0.661 nan 8.180 nan 0.000 0.596 248 I N -4.841 115.798 120.570 0.115 0.000 3.095 248 I HA 0.706 4.876 4.170 0.000 0.000 0.310 248 I C 0.819 176.914 176.117 -0.038 0.000 1.196 248 I CA -0.845 60.468 61.300 0.022 0.000 0.985 248 I CB 1.434 39.433 38.000 -0.001 0.000 1.250 248 I HN -0.323 nan 8.210 nan 0.000 0.446 249 A N 2.215 125.006 122.820 -0.049 0.000 2.072 249 A HA 0.708 5.028 4.320 0.000 0.000 0.216 249 A C 1.006 178.534 177.584 -0.094 0.000 1.156 249 A CA 0.932 52.929 52.037 -0.066 0.000 0.701 249 A CB -0.584 18.385 19.000 -0.053 0.000 0.816 249 A HN 1.418 nan 8.150 nan 0.000 0.458 250 G N -3.075 105.665 108.800 -0.101 0.000 2.320 250 G HA2 0.633 4.593 3.960 0.000 0.000 0.296 250 G HA3 0.633 4.593 3.960 0.000 0.000 0.296 250 G C -1.352 173.490 174.900 -0.096 0.000 1.306 250 G CA 0.076 45.110 45.100 -0.111 0.000 0.836 250 G HN 1.374 nan 8.290 nan 0.000 0.517 251 A N -1.458 121.316 122.820 -0.076 0.000 2.589 251 A HA 0.913 5.233 4.320 0.000 0.000 0.296 251 A C -0.262 177.309 177.584 -0.021 0.000 1.062 251 A CA 0.192 52.194 52.037 -0.058 0.000 0.686 251 A CB 1.645 20.600 19.000 -0.076 0.000 1.282 251 A HN 2.261 nan 8.150 nan 0.000 0.404 252 G N 0.677 109.460 108.800 -0.027 0.000 2.487 252 G HA2 0.609 4.569 3.960 0.000 0.000 0.314 252 G HA3 0.609 4.569 3.960 0.000 0.000 0.314 252 G C -1.021 173.851 174.900 -0.046 0.000 1.267 252 G CA -0.391 44.704 45.100 -0.007 0.000 0.937 252 G HN 0.699 nan 8.290 nan 0.000 0.481 253 L N 1.875 123.078 121.223 -0.034 0.000 2.410 253 L HA 0.439 4.779 4.340 0.000 0.000 0.270 253 L C 0.049 176.770 176.870 -0.248 0.000 0.983 253 L CA -0.746 53.977 54.840 -0.195 0.000 0.822 253 L CB 2.637 44.569 42.059 -0.212 0.000 1.285 253 L HN 0.594 nan 8.230 nan 0.000 0.409 254 D N 1.222 121.392 120.400 -0.383 0.000 2.449 254 D HA 0.142 4.782 4.640 0.000 0.000 0.210 254 D C -0.262 175.721 176.300 -0.527 0.000 1.094 254 D CA 0.260 54.094 54.000 -0.275 0.000 0.846 254 D CB 1.003 41.723 40.800 -0.133 0.000 1.003 254 D HN 0.228 nan 8.370 nan 0.000 0.504 255 V N -1.753 117.613 119.914 -0.914 0.000 2.876 255 V HA 0.781 4.901 4.120 0.000 0.000 0.312 255 V C -0.916 174.488 176.094 -1.150 0.000 1.085 255 V CA -0.954 60.835 62.300 -0.850 0.000 0.945 255 V CB 1.506 32.972 31.823 -0.595 0.000 1.017 255 V HN -0.092 nan 8.190 nan 0.000 0.428 256 F N -0.011 119.882 119.950 -0.094 0.000 2.664 256 F HA 0.577 5.104 4.527 0.000 0.000 0.317 256 F C 1.125 176.915 175.800 -0.016 0.000 1.108 256 F CA -0.832 57.128 58.000 -0.066 0.000 0.957 256 F CB 2.021 40.960 39.000 -0.101 0.000 1.365 256 F HN 0.537 nan 8.300 nan 0.000 0.475 257 E N -0.258 120.066 120.200 0.207 0.000 2.427 257 E HA -0.021 4.329 4.350 0.000 0.000 0.196 257 E C -0.528 176.169 176.600 0.162 0.000 1.028 257 E CA 0.768 57.271 56.400 0.171 0.000 0.864 257 E CB 0.208 30.022 29.700 0.189 0.000 0.813 257 E HN 0.471 nan 8.360 nan 0.000 0.514 258 E N 0.992 121.289 120.200 0.162 0.000 2.279 258 E HA 0.239 4.590 4.350 0.000 0.000 0.252 258 E C -1.093 175.564 176.600 0.096 0.000 0.894 258 E CA -0.133 56.333 56.400 0.110 0.000 0.785 258 E CB 1.522 31.276 29.700 0.089 0.000 1.237 258 E HN 0.023 nan 8.360 nan 0.000 0.418 259 E N 3.508 123.775 120.200 0.111 0.000 2.241 259 E HA 0.284 4.634 4.350 0.000 0.000 0.263 259 E C -2.122 174.525 176.600 0.078 0.000 0.882 259 E CA -1.850 54.622 56.400 0.120 0.000 0.769 259 E CB 1.583 31.404 29.700 0.201 0.000 1.185 259 E HN 0.361 nan 8.360 nan 0.000 0.415 260 P HA 0.073 nan 4.420 nan 0.000 0.271 260 P C -0.453 176.826 177.300 -0.034 0.000 1.233 260 P CA -0.696 62.414 63.100 0.018 0.000 0.789 260 P CB 0.593 32.295 31.700 0.003 0.000 0.951 261 L N 2.348 123.484 121.223 -0.144 0.000 2.483 261 L HA 0.200 4.540 4.340 0.000 0.000 0.276 261 L C -1.820 174.999 176.870 -0.086 0.000 1.213 261 L CA -1.239 53.464 54.840 -0.228 0.000 0.843 261 L CB -1.187 40.601 42.059 -0.452 0.000 1.107 261 L HN 0.387 nan 8.230 nan 0.000 0.487 262 P HA 0.051 nan 4.420 nan 0.000 0.272 262 P C 0.222 177.533 177.300 0.019 0.000 1.254 262 P CA -0.348 62.773 63.100 0.036 0.000 0.795 262 P CB 0.434 32.191 31.700 0.095 0.000 1.022 263 K N 0.235 120.643 120.400 0.012 0.000 1.973 263 K HA -0.114 4.206 4.320 0.000 0.000 0.210 263 K C 0.165 176.765 176.600 0.000 0.000 1.045 263 K CA 1.546 57.833 56.287 -0.001 0.000 0.937 263 K CB -0.221 32.276 32.500 -0.004 0.000 0.721 263 K HN 0.355 nan 8.250 nan 0.000 0.438 264 D N 0.737 121.136 120.400 -0.002 0.000 2.895 264 D HA 0.005 4.645 4.640 0.000 0.000 0.258 264 D C -0.485 175.807 176.300 -0.014 0.000 1.311 264 D CA -0.107 53.883 54.000 -0.016 0.000 0.843 264 D CB -0.126 40.652 40.800 -0.037 0.000 1.055 264 D HN 0.292 nan 8.370 nan 0.000 0.486 265 H N 1.554 120.585 119.070 -0.064 0.000 3.001 265 H HA -0.006 4.550 4.556 0.000 0.000 0.334 265 H C -1.478 173.814 175.328 -0.060 0.000 1.034 265 H CA -0.702 55.311 56.048 -0.059 0.000 1.420 265 H CB 1.508 31.221 29.762 -0.081 0.000 1.405 265 H HN -0.089 nan 8.280 nan 0.000 0.593 266 P HA -0.161 nan 4.420 nan 0.000 0.218 266 P C 1.754 179.112 177.300 0.096 0.000 1.146 266 P CA 1.055 64.108 63.100 -0.078 0.000 0.813 266 P CB 0.188 31.821 31.700 -0.111 0.000 0.778 267 L N -1.121 120.356 121.223 0.424 0.000 2.141 267 L HA -0.114 4.226 4.340 0.000 0.000 0.209 267 L C 2.167 179.176 176.870 0.232 0.000 1.094 267 L CA 1.942 57.023 54.840 0.402 0.000 0.763 267 L CB -1.429 40.795 42.059 0.276 0.000 0.908 267 L HN 0.142 nan 8.230 nan 0.000 0.437 268 T N -4.038 110.579 114.554 0.105 0.000 3.163 268 T HA -0.028 4.322 4.350 0.000 0.000 0.260 268 T C 1.449 176.142 174.700 -0.013 0.000 1.156 268 T CA 0.316 62.438 62.100 0.035 0.000 1.072 268 T CB -0.054 68.815 68.868 0.001 0.000 0.937 268 T HN 0.118 nan 8.240 nan 0.000 0.528 269 K N 0.176 120.507 120.400 -0.114 0.000 2.354 269 K HA 0.297 4.617 4.320 0.000 0.000 0.194 269 K C -0.313 176.116 176.600 -0.285 0.000 1.038 269 K CA -0.167 55.976 56.287 -0.241 0.000 1.052 269 K CB 0.139 32.413 32.500 -0.377 0.000 0.861 269 K HN 0.427 nan 8.250 nan 0.000 0.535 270 F N 1.960 121.916 119.950 0.010 0.000 2.396 270 F HA 0.146 4.673 4.527 0.000 0.000 0.343 270 F C 1.417 177.219 175.800 0.004 0.000 1.104 270 F CA -0.469 57.527 58.000 -0.007 0.000 1.161 270 F CB 0.869 39.859 39.000 -0.016 0.000 1.146 270 F HN -0.113 nan 8.300 nan 0.000 0.522 271 D N 0.903 121.398 120.400 0.159 0.000 2.323 271 D HA -0.091 4.549 4.640 0.000 0.000 0.209 271 D C 1.034 177.323 176.300 -0.018 0.000 0.973 271 D CA 0.751 54.793 54.000 0.070 0.000 0.874 271 D CB -0.035 40.714 40.800 -0.086 0.000 0.930 271 D HN 0.471 nan 8.370 nan 0.000 0.521 272 N N 0.746 119.451 118.700 0.009 0.000 2.378 272 N HA 0.006 4.746 4.740 0.000 0.000 0.243 272 N C -0.014 175.491 175.510 -0.009 0.000 1.137 272 N CA -0.195 52.828 53.050 -0.046 0.000 0.862 272 N CB 0.259 38.690 38.487 -0.094 0.000 1.116 272 N HN -0.024 nan 8.380 nan 0.000 0.499 273 V N -3.523 116.430 119.914 0.065 0.000 2.876 273 V HA 0.727 4.848 4.120 0.000 0.000 0.312 273 V C -0.720 175.434 176.094 0.100 0.000 1.085 273 V CA -0.990 61.353 62.300 0.072 0.000 0.945 273 V CB 1.987 33.883 31.823 0.121 0.000 1.017 273 V HN -0.181 nan 8.190 nan 0.000 0.428 274 V N 5.202 125.170 119.914 0.090 0.000 2.444 274 V HA 0.559 4.679 4.120 0.000 0.000 0.294 274 V C -0.360 175.810 176.094 0.127 0.000 1.022 274 V CA -0.373 61.988 62.300 0.101 0.000 0.850 274 V CB 1.466 33.339 31.823 0.083 0.000 0.992 274 V HN 0.838 nan 8.190 nan 0.000 0.426 275 L N 5.082 126.396 121.223 0.152 0.000 2.333 275 L HA 0.800 5.140 4.340 0.000 0.000 0.280 275 L C 0.115 177.107 176.870 0.202 0.000 1.004 275 L CA -0.357 54.627 54.840 0.239 0.000 0.820 275 L CB 2.160 44.334 42.059 0.192 0.000 1.247 275 L HN 0.737 nan 8.230 nan 0.000 0.416 276 T N -0.875 113.826 114.554 0.246 0.000 2.893 276 T HA 0.485 4.835 4.350 0.000 0.000 0.291 276 T C -2.673 172.182 174.700 0.258 0.000 1.028 276 T CA -2.154 60.055 62.100 0.182 0.000 0.995 276 T CB 2.053 70.991 68.868 0.117 0.000 1.051 276 T HN 0.362 nan 8.240 nan 0.000 0.470 277 P HA 0.144 nan 4.420 nan 0.000 0.230 277 P C 0.061 177.520 177.300 0.264 0.000 1.791 277 P CA 0.166 63.406 63.100 0.232 0.000 1.020 277 P CB -1.201 30.582 31.700 0.139 0.000 1.977 278 H N 1.677 120.822 119.070 0.126 0.000 2.604 278 H HA -0.150 4.406 4.556 0.000 0.000 0.321 278 H C 0.524 175.882 175.328 0.050 0.000 1.132 278 H CA -0.157 55.928 56.048 0.062 0.000 1.129 278 H CB -0.886 28.917 29.762 0.069 0.000 1.526 278 H HN 0.444 nan 8.280 nan 0.000 0.415 279 I N -2.840 117.852 120.570 0.203 0.000 3.941 279 I HA 0.321 4.491 4.170 0.000 0.000 0.335 279 I C 2.053 178.239 176.117 0.115 0.000 1.402 279 I CA 0.232 61.611 61.300 0.131 0.000 1.112 279 I CB 0.363 38.421 38.000 0.096 0.000 1.043 279 I HN 0.309 nan 8.210 nan 0.000 0.395 280 G N 1.997 110.884 108.800 0.144 0.000 2.505 280 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 280 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 280 G C 1.458 176.411 174.900 0.089 0.000 1.145 280 G CA 1.049 46.214 45.100 0.108 0.000 0.761 280 G HN 0.612 nan 8.290 nan 0.000 0.571 281 A N -0.216 122.658 122.820 0.091 0.000 2.345 281 A HA 0.533 4.854 4.320 0.000 0.000 0.225 281 A C 1.384 178.990 177.584 0.038 0.000 1.243 281 A CA 0.264 52.334 52.037 0.056 0.000 0.875 281 A CB 0.251 19.279 19.000 0.047 0.000 0.929 281 A HN 0.127 nan 8.150 nan 0.000 0.502 282 S N 2.170 117.897 115.700 0.045 0.000 4.139 282 S HA 0.312 4.782 4.470 0.000 0.000 0.215 282 S C 0.186 174.803 174.600 0.029 0.000 1.390 282 S CA 0.277 58.498 58.200 0.035 0.000 0.885 282 S CB -0.666 62.559 63.200 0.043 0.000 1.560 282 S HN 0.670 nan 8.310 nan 0.000 0.449 283 T N -2.436 112.128 114.554 0.018 0.000 2.900 283 T HA 0.412 4.762 4.350 0.000 0.000 0.295 283 T C 1.386 176.081 174.700 -0.008 0.000 1.044 283 T CA -0.883 61.223 62.100 0.010 0.000 0.995 283 T CB 1.302 70.176 68.868 0.010 0.000 1.072 283 T HN 0.073 nan 8.240 nan 0.000 0.473 284 V N -0.189 119.717 119.914 -0.014 0.000 2.407 284 V HA -0.108 4.012 4.120 0.000 0.000 0.248 284 V C 2.226 178.272 176.094 -0.081 0.000 1.055 284 V CA 1.626 63.900 62.300 -0.045 0.000 1.049 284 V CB -1.344 30.462 31.823 -0.028 0.000 0.662 284 V HN 0.838 nan 8.190 nan 0.000 0.455 285 E N 1.759 121.929 120.200 -0.050 0.000 2.051 285 E HA -0.066 4.284 4.350 0.000 0.000 0.192 285 E C 2.372 178.942 176.600 -0.051 0.000 0.991 285 E CA 1.888 58.257 56.400 -0.051 0.000 0.799 285 E CB -0.898 28.788 29.700 -0.023 0.000 0.748 285 E HN 0.673 nan 8.360 nan 0.000 0.449 286 A N 0.840 123.642 122.820 -0.030 0.000 1.902 286 A HA -0.237 4.083 4.320 0.000 0.000 0.217 286 A C 2.073 179.638 177.584 -0.033 0.000 1.181 286 A CA 1.394 53.419 52.037 -0.020 0.000 0.623 286 A CB -0.453 18.546 19.000 -0.001 0.000 0.818 286 A HN 0.103 nan 8.150 nan 0.000 0.443 287 Q N -0.506 119.266 119.800 -0.046 0.000 2.135 287 Q HA -0.206 4.135 4.340 0.000 0.000 0.204 287 Q C 1.962 177.905 176.000 -0.095 0.000 0.981 287 Q CA 1.850 57.620 55.803 -0.054 0.000 0.856 287 Q CB -0.355 28.351 28.738 -0.053 0.000 0.902 287 Q HN 0.909 nan 8.270 nan 0.000 0.425 288 E N 0.428 120.531 120.200 -0.163 0.000 2.046 288 E HA -0.112 4.238 4.350 0.000 0.000 0.190 288 E C 1.946 178.495 176.600 -0.084 0.000 0.982 288 E CA 0.339 56.616 56.400 -0.206 0.000 0.800 288 E CB 0.142 29.660 29.700 -0.303 0.000 0.756 288 E HN 0.199 nan 8.360 nan 0.000 0.449 289 R N 0.156 120.620 120.500 -0.059 0.000 2.127 289 R HA -0.131 4.209 4.340 0.000 0.000 0.238 289 R C 2.316 178.607 176.300 -0.016 0.000 1.134 289 R CA 0.935 57.018 56.100 -0.028 0.000 0.975 289 R CB -0.255 30.033 30.300 -0.020 0.000 0.865 289 R HN 0.184 nan 8.270 nan 0.000 0.447 290 A N 0.674 123.484 122.820 -0.017 0.000 1.858 290 A HA -0.078 4.242 4.320 0.000 0.000 0.216 290 A C 2.408 179.995 177.584 0.005 0.000 1.190 290 A CA 1.735 53.770 52.037 -0.003 0.000 0.617 290 A CB -1.168 17.832 19.000 0.000 0.000 0.827 290 A HN 0.441 nan 8.150 nan 0.000 0.443 291 G N -0.708 108.095 108.800 0.006 0.000 2.422 291 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 291 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 291 G C 1.479 176.394 174.900 0.024 0.000 1.146 291 G CA 1.299 46.414 45.100 0.025 0.000 0.769 291 G HN 0.331 nan 8.290 nan 0.000 0.547 292 V N 0.348 120.271 119.914 0.015 0.000 2.427 292 V HA -0.112 4.008 4.120 0.000 0.000 0.248 292 V C 2.549 178.649 176.094 0.010 0.000 1.051 292 V CA 1.975 64.284 62.300 0.015 0.000 1.048 292 V CB -0.213 31.617 31.823 0.011 0.000 0.666 292 V HN 0.482 nan 8.190 nan 0.000 0.456 293 E N 0.335 120.539 120.200 0.006 0.000 2.072 293 E HA -0.182 4.169 4.350 0.000 0.000 0.191 293 E C 2.190 178.794 176.600 0.007 0.000 0.985 293 E CA 1.819 58.222 56.400 0.004 0.000 0.801 293 E CB 0.060 29.761 29.700 0.001 0.000 0.750 293 E HN 0.605 nan 8.360 nan 0.000 0.452 294 V N -1.644 118.277 119.914 0.011 0.000 2.591 294 V HA 0.009 4.129 4.120 0.000 0.000 0.249 294 V C 2.272 178.375 176.094 0.015 0.000 1.053 294 V CA 1.327 63.636 62.300 0.013 0.000 1.068 294 V CB -0.639 31.195 31.823 0.019 0.000 0.689 294 V HN 0.247 nan 8.190 nan 0.000 0.462 295 A N 0.669 123.500 122.820 0.018 0.000 1.902 295 A HA -0.212 4.108 4.320 0.000 0.000 0.217 295 A C 2.174 179.766 177.584 0.012 0.000 1.181 295 A CA 2.018 54.066 52.037 0.018 0.000 0.623 295 A CB -0.677 18.335 19.000 0.021 0.000 0.818 295 A HN 0.654 nan 8.150 nan 0.000 0.443 296 E N -0.312 119.894 120.200 0.009 0.000 2.153 296 E HA -0.183 4.167 4.350 0.000 0.000 0.194 296 E C 1.992 178.594 176.600 0.004 0.000 0.988 296 E CA 1.203 57.606 56.400 0.006 0.000 0.811 296 E CB -0.119 29.583 29.700 0.003 0.000 0.746 296 E HN 0.595 nan 8.360 nan 0.000 0.466 297 K N 0.341 120.744 120.400 0.005 0.000 2.076 297 K HA -0.046 4.274 4.320 0.000 0.000 0.204 297 K C 2.159 178.763 176.600 0.006 0.000 1.051 297 K CA 0.737 57.026 56.287 0.004 0.000 0.949 297 K CB 0.076 32.579 32.500 0.004 0.000 0.726 297 K HN -0.027 nan 8.250 nan 0.000 0.443 298 V N 1.234 121.153 119.914 0.009 0.000 2.568 298 V HA -0.200 3.920 4.120 0.000 0.000 0.253 298 V C 2.180 178.279 176.094 0.008 0.000 1.072 298 V CA 1.367 63.673 62.300 0.010 0.000 1.084 298 V CB -0.305 31.526 31.823 0.015 0.000 0.676 298 V HN 0.073 nan 8.190 nan 0.000 0.469 299 V N -0.294 119.625 119.914 0.007 0.000 2.331 299 V HA -0.174 3.946 4.120 0.000 0.000 0.242 299 V C 2.369 178.465 176.094 0.003 0.000 1.034 299 V CA 1.977 64.280 62.300 0.006 0.000 1.027 299 V CB -0.551 31.276 31.823 0.005 0.000 0.667 299 V HN 0.508 nan 8.190 nan 0.000 0.457 300 K N -0.195 120.206 120.400 0.002 0.000 2.173 300 K HA -0.223 4.097 4.320 0.000 0.000 0.207 300 K C 1.921 178.522 176.600 0.000 0.000 1.046 300 K CA 1.822 58.109 56.287 0.000 0.000 0.929 300 K CB -0.181 32.318 32.500 -0.001 0.000 0.720 300 K HN 0.434 nan 8.250 nan 0.000 0.453 301 I N 0.516 121.087 120.570 0.002 0.000 2.368 301 I HA -0.110 4.060 4.170 0.000 0.000 0.238 301 I C 1.155 177.273 176.117 0.002 0.000 1.076 301 I CA 0.081 61.382 61.300 0.001 0.000 1.397 301 I CB -0.003 37.999 38.000 0.002 0.000 1.141 301 I HN 0.064 nan 8.210 nan 0.000 0.430 302 L N 0.000 121.225 121.223 0.003 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.842 54.840 0.004 0.000 0.813 302 L CB 0.000 42.062 42.059 0.005 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502