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 3iv8_1_D DATA FIRST_RESID 0 DATA SEQUENCE AMYALTNCKI YTGNDVLVKH AVIINGDKIE AVCPIESLPS EMNVVDLNGA DATA SEQUENCE NLSPGFIDLQ LNGCGGVMFN DEITAETIDT MHKANLKSGC TSFLPTLITS DATA SEQUENCE SDENMRQAIA AAREYQAKYP NQSLGLHLEG PYLNVMKKGI HSVDFIRPSD DATA SEQUENCE DTMIDTICAN SDVIAKVTLA PENNKPEHIE KLVKAGIVVS IGHTNATYSE DATA SEQUENCE ARKSFESGIT FATHLFNAMT PMVGREPGVV GAIYDTPEVY AGIIADGFHV DATA SEQUENCE DYANIRIAHK IKGEKLVLVT DATAPAGAEM XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLGGSALT MIEAVQNTVE HVGIALDEAL RMATLYPAKA IGVDEKLGRI DATA SEQUENCE KKGMIANLTV FDRDFNVKAT VVNGQYEQN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.641 177.584 0.095 0.000 1.274 0 A CA 0.000 52.070 52.037 0.055 0.000 0.836 0 A CB 0.000 19.027 19.000 0.044 0.000 0.831 1 M N 1.166 120.814 119.600 0.080 0.000 2.283 1 M HA 0.655 5.245 4.480 0.184 0.000 0.314 1 M C -0.226 176.174 176.300 0.167 0.000 1.153 1 M CA -0.272 55.080 55.300 0.085 0.000 1.084 1 M CB 0.929 33.533 32.600 0.007 0.000 1.468 1 M HN 0.835 nan 8.290 nan 0.000 0.474 2 Y N -1.172 119.121 120.300 -0.012 0.000 2.615 2 Y HA 0.903 5.563 4.550 0.182 0.000 0.341 2 Y C -1.548 174.336 175.900 -0.027 0.000 1.089 2 Y CA -1.632 56.451 58.100 -0.028 0.000 1.049 2 Y CB 1.200 39.634 38.460 -0.044 0.000 1.296 2 Y HN 0.689 nan 8.280 nan 0.000 0.470 3 A N 2.972 125.828 122.820 0.061 0.000 2.355 3 A HA 0.711 5.142 4.320 0.184 0.000 0.317 3 A C -1.394 176.209 177.584 0.031 0.000 1.094 3 A CA -0.929 51.089 52.037 -0.031 0.000 0.764 3 A CB 0.893 19.880 19.000 -0.020 0.000 1.230 3 A HN 0.817 nan 8.150 nan 0.000 0.448 4 L N 1.820 123.038 121.223 -0.007 0.000 2.326 4 L HA 0.578 5.028 4.340 0.184 0.000 0.278 4 L C 0.433 177.311 176.870 0.012 0.000 1.092 4 L CA 0.011 54.869 54.840 0.030 0.000 0.810 4 L CB 1.540 43.629 42.059 0.050 0.000 1.153 4 L HN 0.795 nan 8.230 nan 0.000 0.439 5 T N 1.162 115.721 114.554 0.008 0.000 2.816 5 T HA 0.216 4.676 4.350 0.184 0.000 0.299 5 T C -0.488 174.210 174.700 -0.004 0.000 1.230 5 T CA -0.620 61.479 62.100 -0.001 0.000 1.007 5 T CB 1.483 70.345 68.868 -0.009 0.000 1.289 5 T HN 0.653 nan 8.240 nan 0.000 0.508 6 N N 1.106 119.801 118.700 -0.007 0.000 2.629 6 N HA -0.171 4.679 4.740 0.184 0.000 0.278 6 N C -0.692 174.810 175.510 -0.014 0.000 1.102 6 N CA 0.968 54.011 53.050 -0.011 0.000 0.759 6 N CB -1.658 36.821 38.487 -0.014 0.000 0.911 6 N HN 0.891 nan 8.380 nan 0.000 0.553 7 C N -0.455 118.836 119.300 -0.015 0.000 3.284 7 C HA 0.679 5.249 4.460 0.184 0.000 0.338 7 C C -0.213 174.755 174.990 -0.035 0.000 1.237 7 C CA -1.625 57.377 59.018 -0.027 0.000 1.276 7 C CB 1.043 28.773 27.740 -0.017 0.000 1.601 7 C HN 0.665 nan 8.230 nan 0.000 0.494 8 K N 1.500 121.868 120.400 -0.053 0.000 2.276 8 K HA 0.715 5.145 4.320 0.184 0.000 0.285 8 K C -0.788 175.762 176.600 -0.083 0.000 1.062 8 K CA -0.203 56.030 56.287 -0.090 0.000 0.918 8 K CB 0.268 32.732 32.500 -0.060 0.000 1.055 8 K HN 0.671 nan 8.250 nan 0.000 0.477 9 I N 5.377 125.849 120.570 -0.164 0.000 2.321 9 I HA 0.175 4.456 4.170 0.184 0.000 0.291 9 I C -0.759 175.222 176.117 -0.226 0.000 0.998 9 I CA -0.860 60.383 61.300 -0.095 0.000 1.227 9 I CB 0.916 38.877 38.000 -0.065 0.000 1.368 9 I HN 0.590 nan 8.210 nan 0.000 0.466 10 Y N 4.721 125.024 120.300 0.004 0.000 2.841 10 Y HA 0.148 4.876 4.550 0.295 0.000 0.329 10 Y C 1.625 177.545 175.900 0.033 0.000 1.062 10 Y CA -0.267 57.852 58.100 0.031 0.000 1.281 10 Y CB 1.173 39.685 38.460 0.087 0.000 1.147 10 Y HN 0.583 nan 8.280 nan 0.000 0.521 11 T N 1.120 115.718 114.554 0.072 0.000 2.833 11 T HA -0.054 4.406 4.350 0.184 0.000 0.269 11 T C 1.825 176.574 174.700 0.082 0.000 1.054 11 T CA 2.013 64.145 62.100 0.054 0.000 1.135 11 T CB -0.326 68.540 68.868 -0.005 0.000 0.869 11 T HN 1.079 nan 8.240 nan 0.000 0.466 12 G N 0.292 109.153 108.800 0.101 0.000 2.397 12 G HA2 -0.238 3.832 3.960 0.184 0.000 0.211 12 G HA3 -0.238 3.832 3.960 0.184 0.000 0.211 12 G C 0.943 175.889 174.900 0.077 0.000 1.077 12 G CA 0.412 45.562 45.100 0.084 0.000 0.649 12 G HN 0.464 nan 8.290 nan 0.000 0.511 13 N N 1.528 120.260 118.700 0.054 0.000 2.407 13 N HA 0.279 5.129 4.740 0.184 0.000 0.182 13 N C -0.368 175.152 175.510 0.016 0.000 1.079 13 N CA 1.164 54.239 53.050 0.042 0.000 0.882 13 N CB 0.669 39.175 38.487 0.031 0.000 1.106 13 N HN 0.608 nan 8.380 nan 0.000 0.461 14 D N -0.984 119.407 120.400 -0.014 0.000 2.661 14 D HA 0.359 5.109 4.640 0.184 0.000 0.228 14 D C -1.104 175.114 176.300 -0.136 0.000 1.210 14 D CA -0.530 53.429 54.000 -0.068 0.000 0.826 14 D CB 2.779 43.521 40.800 -0.097 0.000 1.542 14 D HN -0.323 nan 8.370 nan 0.000 0.447 15 V N 1.768 121.564 119.914 -0.197 0.000 2.350 15 V HA 0.452 4.682 4.120 0.184 0.000 0.276 15 V C -0.510 175.393 176.094 -0.319 0.000 1.028 15 V CA -0.564 61.515 62.300 -0.369 0.000 0.860 15 V CB 0.514 32.092 31.823 -0.407 0.000 0.990 15 V HN 0.356 nan 8.190 nan 0.000 0.453 16 L N 5.490 126.506 121.223 -0.346 0.000 2.346 16 L HA 0.723 5.173 4.340 0.184 0.000 0.276 16 L C -0.410 176.338 176.870 -0.203 0.000 1.006 16 L CA -0.702 53.933 54.840 -0.342 0.000 0.817 16 L CB 2.068 43.798 42.059 -0.549 0.000 1.272 16 L HN 0.324 nan 8.230 nan 0.000 0.421 17 V N 2.530 122.387 119.914 -0.094 0.000 2.667 17 V HA 0.363 4.594 4.120 0.184 0.000 0.308 17 V C 0.255 176.426 176.094 0.128 0.000 1.048 17 V CA -0.622 61.674 62.300 -0.008 0.000 0.928 17 V CB 1.792 33.596 31.823 -0.031 0.000 1.004 17 V HN 0.811 nan 8.190 nan 0.000 0.444 18 K N 1.422 121.870 120.400 0.079 0.000 3.209 18 K HA -0.202 4.228 4.320 0.184 0.000 0.289 18 K C -0.313 176.320 176.600 0.055 0.000 1.191 18 K CA 1.009 57.330 56.287 0.057 0.000 0.851 18 K CB -1.461 31.055 32.500 0.027 0.000 1.242 18 K HN 0.831 nan 8.250 nan 0.000 0.480 19 H N -1.373 117.671 119.070 -0.042 0.000 2.693 19 H HA 0.838 5.507 4.556 0.187 0.000 0.348 19 H C -0.161 175.146 175.328 -0.035 0.000 1.222 19 H CA -0.174 55.852 56.048 -0.038 0.000 1.270 19 H CB 1.805 31.541 29.762 -0.043 0.000 1.798 19 H HN 0.190 nan 8.280 nan 0.000 0.592 20 A N 0.409 123.278 122.820 0.082 0.000 2.556 20 A HA 0.640 5.071 4.320 0.184 0.000 0.294 20 A C -1.478 176.121 177.584 0.025 0.000 1.091 20 A CA -0.596 51.457 52.037 0.027 0.000 0.704 20 A CB 1.298 20.291 19.000 -0.012 0.000 1.300 20 A HN 0.397 nan 8.150 nan 0.000 0.406 21 V N 2.143 122.056 119.914 -0.002 0.000 2.409 21 V HA 0.396 4.627 4.120 0.184 0.000 0.291 21 V C -0.513 175.533 176.094 -0.080 0.000 1.020 21 V CA -0.159 62.126 62.300 -0.024 0.000 0.848 21 V CB 1.291 33.105 31.823 -0.015 0.000 0.990 21 V HN 0.695 nan 8.190 nan 0.000 0.430 22 I N 5.870 126.387 120.570 -0.089 0.000 2.331 22 I HA 0.453 4.733 4.170 0.184 0.000 0.292 22 I C -0.588 175.413 176.117 -0.194 0.000 0.998 22 I CA -0.344 60.872 61.300 -0.139 0.000 1.267 22 I CB 1.601 39.550 38.000 -0.085 0.000 1.386 22 I HN 0.432 nan 8.210 nan 0.000 0.476 23 I N 6.286 126.640 120.570 -0.360 0.000 2.378 23 I HA 0.253 4.534 4.170 0.184 0.000 0.291 23 I C -0.182 175.791 176.117 -0.241 0.000 0.992 23 I CA -0.170 60.902 61.300 -0.380 0.000 1.154 23 I CB 1.354 38.956 38.000 -0.664 0.000 1.315 23 I HN 0.455 nan 8.210 nan 0.000 0.448 24 N N 4.900 123.534 118.700 -0.110 0.000 2.524 24 N HA 0.533 5.383 4.740 0.184 0.000 0.261 24 N C 0.361 175.871 175.510 0.001 0.000 0.998 24 N CA 0.706 53.734 53.050 -0.036 0.000 0.915 24 N CB 1.178 39.649 38.487 -0.028 0.000 1.187 24 N HN 0.819 nan 8.380 nan 0.000 0.507 25 G N 3.994 112.818 108.800 0.040 0.000 2.634 25 G HA2 -0.406 3.665 3.960 0.184 0.000 0.318 25 G HA3 -0.406 3.665 3.960 0.184 0.000 0.318 25 G C 0.480 175.415 174.900 0.059 0.000 1.207 25 G CA 0.972 46.107 45.100 0.057 0.000 0.987 25 G HN 0.715 nan 8.290 nan 0.000 0.547 26 D N 1.359 121.783 120.400 0.041 0.000 2.339 26 D HA 0.218 4.968 4.640 0.184 0.000 0.217 26 D C 0.894 177.208 176.300 0.024 0.000 1.050 26 D CA 0.812 54.837 54.000 0.041 0.000 0.856 26 D CB 0.119 40.941 40.800 0.035 0.000 0.922 26 D HN 0.631 nan 8.370 nan 0.000 0.518 27 K N -0.109 120.296 120.400 0.008 0.000 2.295 27 K HA 0.518 4.948 4.320 0.184 0.000 0.239 27 K C -0.350 176.235 176.600 -0.026 0.000 0.991 27 K CA -1.032 55.253 56.287 -0.003 0.000 0.845 27 K CB 2.343 34.842 32.500 -0.002 0.000 1.197 27 K HN -0.093 nan 8.250 nan 0.000 0.441 28 I N 2.799 123.356 120.570 -0.022 0.000 2.322 28 I HA -0.023 4.257 4.170 0.184 0.000 0.292 28 I C 1.409 177.506 176.117 -0.033 0.000 1.060 28 I CA 0.046 61.325 61.300 -0.036 0.000 1.309 28 I CB 0.752 38.742 38.000 -0.017 0.000 1.415 28 I HN 0.599 nan 8.210 nan 0.000 0.492 29 E N 5.064 125.234 120.200 -0.050 0.000 2.028 29 E HA 0.044 4.504 4.350 0.184 0.000 0.191 29 E C 0.391 176.976 176.600 -0.025 0.000 0.988 29 E CA 0.710 57.089 56.400 -0.037 0.000 0.799 29 E CB 0.306 29.979 29.700 -0.046 0.000 0.755 29 E HN 0.738 nan 8.360 nan 0.000 0.447 30 A N -0.589 122.214 122.820 -0.028 0.000 2.608 30 A HA 0.501 4.931 4.320 0.184 0.000 0.292 30 A C -1.450 176.132 177.584 -0.004 0.000 1.066 30 A CA -0.614 51.416 52.037 -0.012 0.000 0.676 30 A CB 1.550 20.543 19.000 -0.011 0.000 1.277 30 A HN -0.086 nan 8.150 nan 0.000 0.413 31 V N 0.866 120.791 119.914 0.020 0.000 2.407 31 V HA 0.603 4.834 4.120 0.184 0.000 0.291 31 V C -0.096 176.056 176.094 0.097 0.000 1.018 31 V CA -0.268 62.062 62.300 0.051 0.000 0.842 31 V CB 0.542 32.391 31.823 0.044 0.000 0.996 31 V HN 1.622 nan 8.190 nan 0.000 0.426 32 C N 3.799 123.159 119.300 0.100 0.000 3.173 32 C HA 0.798 5.369 4.460 0.184 0.000 0.310 32 C C -3.139 171.760 174.990 -0.153 0.000 1.306 32 C CA -2.429 56.609 59.018 0.032 0.000 1.426 32 C CB 2.053 29.783 27.740 -0.018 0.000 1.800 32 C HN 0.592 nan 8.230 nan 0.000 0.470 33 P HA 0.025 nan 4.420 nan 0.000 0.264 33 P C 1.306 178.427 177.300 -0.299 0.000 1.183 33 P CA 0.231 62.941 63.100 -0.649 0.000 0.763 33 P CB 0.345 31.806 31.700 -0.398 0.000 0.807 34 I N 2.785 123.206 120.570 -0.248 0.000 2.248 34 I HA -0.275 4.005 4.170 0.184 0.000 0.248 34 I C 1.146 177.205 176.117 -0.097 0.000 1.107 34 I CA 2.053 63.280 61.300 -0.121 0.000 1.373 34 I CB -0.432 37.520 38.000 -0.080 0.000 1.055 34 I HN 0.436 nan 8.210 nan 0.000 0.418 35 E N -0.006 120.130 120.200 -0.107 0.000 2.515 35 E HA -0.087 4.374 4.350 0.184 0.000 0.201 35 E C 1.767 178.326 176.600 -0.068 0.000 1.071 35 E CA 0.453 56.807 56.400 -0.076 0.000 0.880 35 E CB -0.110 29.548 29.700 -0.070 0.000 0.828 35 E HN 0.251 nan 8.360 nan 0.000 0.540 36 S N -0.266 115.386 115.700 -0.079 0.000 2.539 36 S HA 0.220 4.800 4.470 0.184 0.000 0.221 36 S C 0.449 175.021 174.600 -0.047 0.000 0.987 36 S CA -0.334 57.829 58.200 -0.061 0.000 0.929 36 S CB 0.281 63.440 63.200 -0.069 0.000 0.832 36 S HN 0.133 nan 8.310 nan 0.000 0.492 37 L N 2.539 123.734 121.223 -0.047 0.000 2.439 37 L HA 0.282 4.733 4.340 0.184 0.000 0.269 37 L C -1.923 174.931 176.870 -0.027 0.000 1.179 37 L CA -1.748 53.072 54.840 -0.034 0.000 0.828 37 L CB -0.297 41.742 42.059 -0.033 0.000 1.106 37 L HN -0.000 nan 8.230 nan 0.000 0.467 38 P HA 0.112 nan 4.420 nan 0.000 0.274 38 P C 0.142 177.433 177.300 -0.014 0.000 1.264 38 P CA -0.274 62.817 63.100 -0.015 0.000 0.795 38 P CB 0.587 32.280 31.700 -0.011 0.000 1.064 39 S N -0.316 115.377 115.700 -0.011 0.000 2.427 39 S HA -0.089 4.491 4.470 0.184 0.000 0.224 39 S C 1.447 176.043 174.600 -0.007 0.000 1.047 39 S CA 0.512 58.706 58.200 -0.010 0.000 0.953 39 S CB -0.463 62.731 63.200 -0.010 0.000 0.824 39 S HN 0.676 nan 8.310 nan 0.000 0.502 40 E N 1.820 122.017 120.200 -0.005 0.000 2.409 40 E HA -0.060 4.400 4.350 0.184 0.000 0.198 40 E C 0.708 177.309 176.600 0.003 0.000 1.024 40 E CA 0.135 56.534 56.400 -0.002 0.000 0.861 40 E CB -0.568 29.131 29.700 -0.001 0.000 0.788 40 E HN 0.463 nan 8.360 nan 0.000 0.521 41 M N 2.475 122.077 119.600 0.003 0.000 2.268 41 M HA 0.068 4.659 4.480 0.184 0.000 0.349 41 M C -0.611 175.700 176.300 0.017 0.000 1.485 41 M CA 0.265 55.571 55.300 0.011 0.000 1.094 41 M CB 0.018 32.620 32.600 0.003 0.000 1.843 41 M HN -0.118 nan 8.290 nan 0.000 0.460 42 N N 2.797 121.517 118.700 0.034 0.000 2.492 42 N HA 0.291 5.141 4.740 0.184 0.000 0.260 42 N C -1.137 174.400 175.510 0.045 0.000 1.215 42 N CA -0.489 52.579 53.050 0.030 0.000 0.923 42 N CB 0.901 39.405 38.487 0.029 0.000 1.092 42 N HN 0.502 nan 8.380 nan 0.000 0.448 43 V N 2.109 122.030 119.914 0.011 0.000 2.881 43 V HA 0.478 4.708 4.120 0.184 0.000 0.316 43 V C -0.513 175.563 176.094 -0.030 0.000 1.070 43 V CA -0.592 61.712 62.300 0.006 0.000 0.976 43 V CB 2.099 33.916 31.823 -0.010 0.000 1.038 43 V HN 0.291 nan 8.190 nan 0.000 0.446 44 V N 2.857 122.749 119.914 -0.036 0.000 2.447 44 V HA 0.367 4.597 4.120 0.184 0.000 0.292 44 V C -0.573 175.474 176.094 -0.078 0.000 1.021 44 V CA -0.745 61.476 62.300 -0.132 0.000 0.850 44 V CB 1.610 33.250 31.823 -0.305 0.000 1.005 44 V HN 0.852 nan 8.190 nan 0.000 0.426 45 D N 4.418 124.780 120.400 -0.064 0.000 2.325 45 D HA 0.246 4.996 4.640 0.184 0.000 0.251 45 D C 0.473 176.761 176.300 -0.019 0.000 1.196 45 D CA -0.094 53.886 54.000 -0.032 0.000 0.866 45 D CB 1.638 42.422 40.800 -0.026 0.000 1.101 45 D HN 0.505 nan 8.370 nan 0.000 0.476 46 L N 4.027 125.247 121.223 -0.005 0.000 2.688 46 L HA 0.052 4.502 4.340 0.184 0.000 0.234 46 L C 0.931 177.803 176.870 0.003 0.000 1.192 46 L CA -0.241 54.609 54.840 0.016 0.000 0.984 46 L CB -0.794 41.282 42.059 0.028 0.000 1.232 46 L HN 0.502 nan 8.230 nan 0.000 0.465 47 N N 1.700 120.398 118.700 -0.003 0.000 2.685 47 N HA -0.264 4.586 4.740 0.184 0.000 0.251 47 N C 1.041 176.539 175.510 -0.020 0.000 1.020 47 N CA 1.025 54.070 53.050 -0.009 0.000 0.762 47 N CB -0.600 37.886 38.487 -0.002 0.000 0.958 47 N HN 0.653 nan 8.380 nan 0.000 0.539 48 G N -3.150 105.634 108.800 -0.027 0.000 2.159 48 G HA2 -0.128 3.943 3.960 0.184 0.000 0.256 48 G HA3 -0.128 3.943 3.960 0.184 0.000 0.256 48 G C 0.434 175.293 174.900 -0.070 0.000 0.977 48 G CA 0.619 45.695 45.100 -0.040 0.000 0.652 48 G HN 1.105 nan 8.290 nan 0.000 0.531 49 A N -0.273 122.498 122.820 -0.082 0.000 2.346 49 A HA 0.589 5.020 4.320 0.184 0.000 0.255 49 A C 0.652 178.095 177.584 -0.235 0.000 1.113 49 A CA 0.079 52.020 52.037 -0.159 0.000 0.798 49 A CB 0.226 19.150 19.000 -0.127 0.000 1.073 49 A HN 0.405 nan 8.150 nan 0.000 0.502 50 N N -0.750 117.651 118.700 -0.500 0.000 2.524 50 N HA 0.465 5.315 4.740 0.184 0.000 0.283 50 N C -1.147 174.141 175.510 -0.371 0.000 1.142 50 N CA -0.209 52.531 53.050 -0.517 0.000 0.984 50 N CB 1.609 39.443 38.487 -1.088 0.000 1.155 50 N HN 0.491 nan 8.380 nan 0.000 0.467 51 L N 0.872 122.062 121.223 -0.056 0.000 2.385 51 L HA 0.555 5.006 4.340 0.184 0.000 0.273 51 L C -0.430 176.544 176.870 0.174 0.000 0.990 51 L CA -0.240 54.628 54.840 0.046 0.000 0.821 51 L CB 1.555 43.641 42.059 0.045 0.000 1.279 51 L HN 0.732 nan 8.230 nan 0.000 0.412 52 S N 3.544 119.349 115.700 0.176 0.000 2.638 52 S HA 0.824 5.405 4.470 0.184 0.000 0.274 52 S C -3.086 171.573 174.600 0.098 0.000 1.157 52 S CA -1.500 56.822 58.200 0.204 0.000 0.826 52 S CB 1.742 65.135 63.200 0.322 0.000 1.139 52 S HN 0.420 nan 8.310 nan 0.000 0.474 53 P HA 0.272 nan 4.420 nan 0.000 0.268 53 P C 0.402 177.670 177.300 -0.053 0.000 1.208 53 P CA 0.280 63.406 63.100 0.044 0.000 0.777 53 P CB -0.030 31.717 31.700 0.077 0.000 0.875 54 G N 1.379 110.122 108.800 -0.096 0.000 2.594 54 G HA2 0.286 4.356 3.960 0.184 0.000 0.243 54 G HA3 0.286 4.356 3.960 0.184 0.000 0.243 54 G C -0.730 174.092 174.900 -0.130 0.000 1.229 54 G CA -0.333 44.617 45.100 -0.249 0.000 0.843 54 G HN 0.233 nan 8.290 nan 0.000 0.578 55 F N -0.285 119.692 119.950 0.045 0.000 2.399 55 F HA 0.449 5.079 4.527 0.173 0.000 0.342 55 F C 0.811 176.648 175.800 0.062 0.000 1.106 55 F CA -1.133 56.887 58.000 0.033 0.000 1.196 55 F CB 0.959 39.960 39.000 0.001 0.000 1.163 55 F HN 0.113 nan 8.300 nan 0.000 0.547 56 I N 2.414 123.145 120.570 0.269 0.000 2.355 56 I HA 0.213 4.493 4.170 0.184 0.000 0.288 56 I C -0.805 175.415 176.117 0.171 0.000 0.999 56 I CA -0.629 60.785 61.300 0.190 0.000 1.163 56 I CB 1.468 39.548 38.000 0.133 0.000 1.316 56 I HN 0.409 nan 8.210 nan 0.000 0.454 57 D N 7.003 127.517 120.400 0.189 0.000 2.392 57 D HA 0.329 5.079 4.640 0.184 0.000 0.228 57 D C 0.416 176.811 176.300 0.157 0.000 1.074 57 D CA -0.280 53.817 54.000 0.162 0.000 0.838 57 D CB 1.482 42.371 40.800 0.149 0.000 1.067 57 D HN 0.446 nan 8.370 nan 0.000 0.511 58 L N 2.481 123.772 121.223 0.113 0.000 2.592 58 L HA 0.188 4.638 4.340 0.184 0.000 0.227 58 L C 0.779 177.730 176.870 0.134 0.000 1.127 58 L CA 0.195 55.063 54.840 0.047 0.000 0.884 58 L CB 0.130 42.151 42.059 -0.064 0.000 1.065 58 L HN 0.396 nan 8.230 nan 0.000 0.457 59 Q N 1.435 121.344 119.800 0.180 0.000 2.589 59 Q HA 0.364 4.815 4.340 0.184 0.000 0.245 59 Q C -1.812 174.262 176.000 0.123 0.000 0.931 59 Q CA -0.366 55.567 55.803 0.216 0.000 0.730 59 Q CB 1.616 30.496 28.738 0.236 0.000 1.315 59 Q HN 0.059 nan 8.270 nan 0.000 0.469 60 L N 4.082 125.365 121.223 0.100 0.000 2.404 60 L HA 0.512 4.963 4.340 0.184 0.000 0.272 60 L C -0.280 176.597 176.870 0.011 0.000 0.980 60 L CA -0.049 54.814 54.840 0.038 0.000 0.836 60 L CB 1.512 43.585 42.059 0.023 0.000 1.238 60 L HN 0.593 nan 8.230 nan 0.000 0.408 61 N N 2.866 121.569 118.700 0.006 0.000 2.387 61 N HA 0.287 5.138 4.740 0.184 0.000 0.176 61 N C 0.522 176.058 175.510 0.043 0.000 1.022 61 N CA 0.862 53.931 53.050 0.030 0.000 0.883 61 N CB 0.866 39.366 38.487 0.021 0.000 1.019 61 N HN 0.685 nan 8.380 nan 0.000 0.435 62 G N -0.441 108.354 108.800 -0.008 0.000 2.495 62 G HA2 0.507 4.577 3.960 0.184 0.000 0.294 62 G HA3 0.507 4.577 3.960 0.184 0.000 0.294 62 G C -1.531 173.329 174.900 -0.066 0.000 1.397 62 G CA -0.213 44.874 45.100 -0.022 0.000 0.790 62 G HN 0.390 nan 8.290 nan 0.000 0.486 63 C N -3.467 115.788 119.300 -0.074 0.000 2.959 63 C HA 0.714 5.285 4.460 0.184 0.000 0.327 63 C C 1.215 176.160 174.990 -0.075 0.000 1.315 63 C CA 0.153 59.122 59.018 -0.082 0.000 1.216 63 C CB 0.984 28.646 27.740 -0.130 0.000 1.343 63 C HN 2.955 nan 8.230 nan 0.000 0.454 64 G N 0.068 108.829 108.800 -0.065 0.000 2.258 64 G HA2 0.317 4.387 3.960 0.184 0.000 0.274 64 G HA3 0.317 4.387 3.960 0.184 0.000 0.274 64 G C 1.838 176.718 174.900 -0.034 0.000 1.021 64 G CA 1.745 46.813 45.100 -0.054 0.000 0.798 64 G HN 3.391 nan 8.290 nan 0.000 0.507 65 G N -3.274 105.510 108.800 -0.027 0.000 2.176 65 G HA2 0.061 4.132 3.960 0.184 0.000 0.253 65 G HA3 0.061 4.132 3.960 0.184 0.000 0.253 65 G C 0.918 175.812 174.900 -0.010 0.000 0.979 65 G CA 1.357 46.447 45.100 -0.016 0.000 0.641 65 G HN 2.293 nan 8.290 nan 0.000 0.530 66 V N -3.006 116.902 119.914 -0.010 0.000 3.177 66 V HA 0.954 5.185 4.120 0.184 0.000 0.319 66 V C 0.223 176.325 176.094 0.012 0.000 1.125 66 V CA -1.418 60.885 62.300 0.005 0.000 1.029 66 V CB 2.062 33.896 31.823 0.019 0.000 1.119 66 V HN 0.168 nan 8.190 nan 0.000 0.452 67 M N 1.481 121.098 119.600 0.029 0.000 2.183 67 M HA 0.372 4.962 4.480 0.184 0.000 0.277 67 M C -0.051 176.303 176.300 0.090 0.000 0.995 67 M CA -0.580 54.747 55.300 0.044 0.000 0.969 67 M CB 1.650 34.255 32.600 0.009 0.000 1.659 67 M HN 0.931 nan 8.290 nan 0.000 0.462 68 F N 3.597 123.522 119.950 -0.041 0.000 2.111 68 F HA -0.286 4.353 4.527 0.186 0.000 0.300 68 F C 1.490 177.263 175.800 -0.045 0.000 1.088 68 F CA 2.367 60.346 58.000 -0.034 0.000 1.243 68 F CB -0.192 38.795 39.000 -0.023 0.000 0.996 68 F HN 0.707 nan 8.300 nan 0.000 0.483 69 N N -0.045 118.609 118.700 -0.076 0.000 2.364 69 N HA -0.149 4.701 4.740 0.184 0.000 0.183 69 N C 1.191 176.588 175.510 -0.189 0.000 1.022 69 N CA 1.371 54.305 53.050 -0.194 0.000 0.883 69 N CB -0.191 38.220 38.487 -0.126 0.000 0.965 69 N HN 0.352 nan 8.380 nan 0.000 0.438 70 D N -0.168 120.157 120.400 -0.125 0.000 2.165 70 D HA -0.033 4.717 4.640 0.184 0.000 0.213 70 D C 0.273 176.504 176.300 -0.116 0.000 0.983 70 D CA 1.008 54.949 54.000 -0.100 0.000 0.881 70 D CB -0.045 40.723 40.800 -0.054 0.000 1.028 70 D HN 0.029 nan 8.370 nan 0.000 0.457 71 E N 0.339 120.483 120.200 -0.094 0.000 2.042 71 E HA 0.275 4.735 4.350 0.184 0.000 0.260 71 E C -0.700 175.816 176.600 -0.140 0.000 0.975 71 E CA -0.107 56.246 56.400 -0.078 0.000 0.799 71 E CB 0.055 29.747 29.700 -0.015 0.000 1.131 71 E HN 0.153 nan 8.360 nan 0.000 0.423 72 I N 4.133 124.556 120.570 -0.244 0.000 2.270 72 I HA 0.123 4.403 4.170 0.184 0.000 0.294 72 I C 0.228 176.261 176.117 -0.140 0.000 1.164 72 I CA -0.058 60.990 61.300 -0.420 0.000 1.680 72 I CB -0.585 37.129 38.000 -0.476 0.000 1.494 72 I HN 0.325 nan 8.210 nan 0.000 0.767 73 T N -0.233 114.338 114.554 0.027 0.000 2.841 73 T HA 0.627 5.087 4.350 0.184 0.000 0.296 73 T C 0.928 175.748 174.700 0.200 0.000 1.166 73 T CA -0.273 61.888 62.100 0.102 0.000 1.007 73 T CB 1.912 70.822 68.868 0.070 0.000 1.253 73 T HN 0.152 nan 8.240 nan 0.000 0.511 74 A N 0.830 123.764 122.820 0.190 0.000 1.883 74 A HA -0.128 4.302 4.320 0.184 0.000 0.217 74 A C 2.111 179.850 177.584 0.259 0.000 1.186 74 A CA 2.269 54.461 52.037 0.258 0.000 0.624 74 A CB -1.303 17.851 19.000 0.257 0.000 0.822 74 A HN 1.073 nan 8.150 nan 0.000 0.444 75 E N -0.873 119.445 120.200 0.195 0.000 2.204 75 E HA -0.115 4.345 4.350 0.184 0.000 0.194 75 E C 1.612 178.294 176.600 0.137 0.000 0.989 75 E CA 1.613 58.117 56.400 0.173 0.000 0.824 75 E CB -0.817 28.958 29.700 0.125 0.000 0.756 75 E HN 0.428 nan 8.360 nan 0.000 0.477 76 T N 1.232 115.869 114.554 0.137 0.000 2.777 76 T HA -0.061 4.399 4.350 0.184 0.000 0.266 76 T C 1.855 176.613 174.700 0.096 0.000 1.040 76 T CA 1.373 63.553 62.100 0.134 0.000 1.141 76 T CB -0.235 68.752 68.868 0.199 0.000 0.868 76 T HN 0.174 nan 8.240 nan 0.000 0.444 77 I N 1.295 121.898 120.570 0.056 0.000 2.226 77 I HA -0.181 4.099 4.170 0.184 0.000 0.245 77 I C 2.489 178.501 176.117 -0.174 0.000 1.100 77 I CA 1.473 62.674 61.300 -0.166 0.000 1.374 77 I CB -0.383 37.319 38.000 -0.496 0.000 1.057 77 I HN 0.232 nan 8.210 nan 0.000 0.413 78 D N 0.588 120.987 120.400 -0.002 0.000 2.097 78 D HA -0.185 4.565 4.640 0.184 0.000 0.195 78 D C 2.054 178.428 176.300 0.123 0.000 0.989 78 D CA 1.835 55.976 54.000 0.234 0.000 0.827 78 D CB 0.054 41.056 40.800 0.336 0.000 0.966 78 D HN 0.131 nan 8.370 nan 0.000 0.456 79 T N -0.109 114.486 114.554 0.068 0.000 2.737 79 T HA -0.196 4.265 4.350 0.184 0.000 0.269 79 T C 2.000 176.673 174.700 -0.045 0.000 1.040 79 T CA 1.440 63.551 62.100 0.020 0.000 1.142 79 T CB -0.252 68.628 68.868 0.020 0.000 0.861 79 T HN 0.222 nan 8.240 nan 0.000 0.456 80 M N 0.071 119.617 119.600 -0.090 0.000 2.077 80 M HA -0.081 4.509 4.480 0.184 0.000 0.261 80 M C 2.289 178.372 176.300 -0.362 0.000 1.070 80 M CA 1.773 56.914 55.300 -0.264 0.000 1.125 80 M CB -0.489 31.882 32.600 -0.382 0.000 1.339 80 M HN 0.284 nan 8.290 nan 0.000 0.409 81 H N 0.778 119.686 119.070 -0.270 0.000 2.357 81 H HA -0.164 4.503 4.556 0.185 0.000 0.296 81 H C 1.772 177.057 175.328 -0.071 0.000 1.108 81 H CA 2.079 58.088 56.048 -0.065 0.000 1.273 81 H CB 0.081 29.988 29.762 0.243 0.000 1.367 81 H HN 0.241 nan 8.280 nan 0.000 0.498 82 K N -0.512 119.789 120.400 -0.165 0.000 2.103 82 K HA 0.052 4.483 4.320 0.184 0.000 0.204 82 K C 2.450 178.936 176.600 -0.189 0.000 1.052 82 K CA 0.781 56.959 56.287 -0.183 0.000 0.945 82 K CB 0.011 32.483 32.500 -0.047 0.000 0.722 82 K HN 0.361 nan 8.250 nan 0.000 0.443 83 A N 1.772 124.491 122.820 -0.168 0.000 1.877 83 A HA -0.217 4.213 4.320 0.184 0.000 0.216 83 A C 1.764 179.245 177.584 -0.171 0.000 1.186 83 A CA 1.748 53.698 52.037 -0.145 0.000 0.620 83 A CB -0.817 18.105 19.000 -0.130 0.000 0.822 83 A HN 0.345 nan 8.150 nan 0.000 0.443 84 N N -0.504 118.048 118.700 -0.246 0.000 2.060 84 N HA -0.207 4.644 4.740 0.184 0.000 0.195 84 N C 1.503 176.908 175.510 -0.175 0.000 1.028 84 N CA 1.342 54.257 53.050 -0.226 0.000 0.861 84 N CB -0.261 38.036 38.487 -0.316 0.000 1.029 84 N HN 0.273 nan 8.380 nan 0.000 0.428 85 L N 1.632 122.700 121.223 -0.259 0.000 2.081 85 L HA -0.185 4.265 4.340 0.184 0.000 0.212 85 L C 1.956 178.754 176.870 -0.119 0.000 1.080 85 L CA 1.660 56.373 54.840 -0.211 0.000 0.754 85 L CB -0.619 41.280 42.059 -0.268 0.000 0.893 85 L HN 0.046 nan 8.230 nan 0.000 0.433 86 K N -0.770 119.570 120.400 -0.100 0.000 2.281 86 K HA -0.077 4.353 4.320 0.184 0.000 0.203 86 K C 1.519 178.111 176.600 -0.014 0.000 1.046 86 K CA 1.308 57.563 56.287 -0.053 0.000 0.938 86 K CB -0.101 32.371 32.500 -0.046 0.000 0.737 86 K HN 0.480 nan 8.250 nan 0.000 0.458 87 S N -2.101 113.596 115.700 -0.004 0.000 2.664 87 S HA 0.341 4.922 4.470 0.184 0.000 0.245 87 S C 0.927 175.620 174.600 0.154 0.000 1.019 87 S CA -0.144 58.092 58.200 0.060 0.000 0.996 87 S CB 0.875 64.098 63.200 0.037 0.000 0.878 87 S HN 0.322 nan 8.310 nan 0.000 0.493 88 G N 0.546 109.375 108.800 0.049 0.000 2.157 88 G HA2 -0.269 3.801 3.960 0.184 0.000 0.248 88 G HA3 -0.269 3.801 3.960 0.184 0.000 0.248 88 G C 0.191 174.983 174.900 -0.180 0.000 0.979 88 G CA -0.165 44.869 45.100 -0.110 0.000 0.650 88 G HN 1.046 nan 8.290 nan 0.000 0.529 89 C N 2.676 121.994 119.300 0.030 0.000 2.223 89 C HA 0.729 5.299 4.460 0.184 0.000 0.324 89 C C 1.987 177.006 174.990 0.048 0.000 1.196 89 C CA 0.785 59.865 59.018 0.102 0.000 1.628 89 C CB -0.394 27.435 27.740 0.149 0.000 2.229 89 C HN 0.746 nan 8.230 nan 0.000 0.486 90 T N 1.594 116.191 114.554 0.072 0.000 3.057 90 T HA 0.218 4.678 4.350 0.184 0.000 0.254 90 T C 0.657 175.533 174.700 0.294 0.000 1.094 90 T CA 0.170 62.363 62.100 0.155 0.000 1.088 90 T CB 0.016 68.936 68.868 0.087 0.000 0.934 90 T HN 0.574 nan 8.240 nan 0.000 0.497 91 S N 0.738 116.599 115.700 0.268 0.000 2.599 91 S HA 0.835 5.416 4.470 0.184 0.000 0.287 91 S C -1.301 173.519 174.600 0.367 0.000 1.105 91 S CA -0.975 57.380 58.200 0.259 0.000 0.899 91 S CB 1.817 65.086 63.200 0.116 0.000 1.100 91 S HN 0.597 nan 8.310 nan 0.000 0.482 92 F N -0.855 119.119 119.950 0.040 0.000 2.807 92 F HA 0.632 5.268 4.527 0.182 0.000 0.316 92 F C -2.450 173.327 175.800 -0.038 0.000 1.162 92 F CA -1.404 56.598 58.000 0.003 0.000 0.910 92 F CB 0.797 39.792 39.000 -0.008 0.000 1.314 92 F HN 0.341 nan 8.300 nan 0.000 0.454 93 L N 2.685 123.938 121.223 0.050 0.000 2.295 93 L HA 0.475 4.926 4.340 0.184 0.000 0.281 93 L C -2.582 174.323 176.870 0.057 0.000 1.018 93 L CA -1.955 52.845 54.840 -0.067 0.000 0.841 93 L CB 1.445 43.500 42.059 -0.006 0.000 1.218 93 L HN 0.303 nan 8.230 nan 0.000 0.424 94 P HA 0.043 nan 4.420 nan 0.000 0.263 94 P C -0.586 176.596 177.300 -0.196 0.000 1.195 94 P CA 0.141 63.087 63.100 -0.256 0.000 0.762 94 P CB 0.486 31.734 31.700 -0.753 0.000 0.799 95 T N 4.835 119.337 114.554 -0.086 0.000 2.758 95 T HA 0.338 4.798 4.350 0.184 0.000 0.285 95 T C -0.190 174.606 174.700 0.159 0.000 0.981 95 T CA -0.579 61.513 62.100 -0.013 0.000 0.965 95 T CB 0.551 69.341 68.868 -0.130 0.000 0.927 95 T HN 0.256 nan 8.240 nan 0.000 0.448 96 L N 6.293 127.630 121.223 0.191 0.000 2.265 96 L HA 0.562 5.012 4.340 0.184 0.000 0.289 96 L C 0.169 177.046 176.870 0.011 0.000 1.033 96 L CA -0.726 54.223 54.840 0.181 0.000 0.814 96 L CB 0.341 42.506 42.059 0.176 0.000 1.203 96 L HN 0.744 nan 8.230 nan 0.000 0.423 97 I N 2.019 122.567 120.570 -0.036 0.000 3.156 97 I HA 0.315 4.596 4.170 0.184 0.000 0.306 97 I C 0.745 176.819 176.117 -0.071 0.000 1.048 97 I CA -0.521 60.739 61.300 -0.067 0.000 1.207 97 I CB 1.159 39.018 38.000 -0.235 0.000 1.456 97 I HN 0.703 nan 8.210 nan 0.000 0.616 98 T N 2.132 116.696 114.554 0.017 0.000 2.871 98 T HA 0.397 4.857 4.350 0.184 0.000 0.296 98 T C 0.043 174.683 174.700 -0.099 0.000 0.998 98 T CA 0.287 62.384 62.100 -0.006 0.000 1.162 98 T CB -0.382 68.548 68.868 0.103 0.000 0.947 98 T HN 1.057 nan 8.240 nan 0.000 0.536 99 S N 2.403 117.960 115.700 -0.238 0.000 2.755 99 S HA 0.607 5.187 4.470 0.184 0.000 0.286 99 S C -0.291 173.883 174.600 -0.711 0.000 1.207 99 S CA -0.653 57.171 58.200 -0.627 0.000 0.892 99 S CB 0.315 63.194 63.200 -0.535 0.000 1.240 99 S HN 1.262 nan 8.310 nan 0.000 0.525 100 S N 0.791 115.855 115.700 -1.059 0.000 2.558 100 S HA 0.119 4.699 4.470 0.184 0.000 0.287 100 S C 0.277 174.742 174.600 -0.224 0.000 1.321 100 S CA -0.040 57.840 58.200 -0.534 0.000 1.048 100 S CB -0.210 62.749 63.200 -0.401 0.000 0.844 100 S HN 0.640 nan 8.310 nan 0.000 0.512 101 D N 1.144 121.501 120.400 -0.073 0.000 2.190 101 D HA -0.136 4.614 4.640 0.184 0.000 0.200 101 D C 1.778 178.043 176.300 -0.058 0.000 0.992 101 D CA 1.584 55.562 54.000 -0.035 0.000 0.854 101 D CB -0.205 40.606 40.800 0.019 0.000 0.936 101 D HN 0.814 nan 8.370 nan 0.000 0.462 102 E N 0.683 120.839 120.200 -0.073 0.000 2.017 102 E HA -0.144 4.316 4.350 0.184 0.000 0.193 102 E C 1.703 178.243 176.600 -0.100 0.000 0.997 102 E CA 1.250 57.608 56.400 -0.070 0.000 0.804 102 E CB -0.267 29.396 29.700 -0.062 0.000 0.757 102 E HN 0.100 nan 8.360 nan 0.000 0.448 103 N N 0.088 118.694 118.700 -0.158 0.000 2.060 103 N HA -0.228 4.623 4.740 0.184 0.000 0.195 103 N C 1.841 177.262 175.510 -0.148 0.000 1.028 103 N CA 1.739 54.678 53.050 -0.185 0.000 0.861 103 N CB -0.446 37.885 38.487 -0.261 0.000 1.029 103 N HN 0.263 nan 8.380 nan 0.000 0.428 104 M N 0.362 119.885 119.600 -0.128 0.000 2.143 104 M HA -0.176 4.414 4.480 0.184 0.000 0.258 104 M C 1.974 178.253 176.300 -0.036 0.000 1.071 104 M CA 1.589 56.845 55.300 -0.074 0.000 1.088 104 M CB -0.020 32.541 32.600 -0.064 0.000 1.360 104 M HN 0.135 nan 8.290 nan 0.000 0.404 105 R N -1.163 119.314 120.500 -0.039 0.000 2.127 105 R HA -0.052 4.398 4.340 0.184 0.000 0.217 105 R C 2.155 178.445 176.300 -0.018 0.000 1.074 105 R CA 0.874 56.964 56.100 -0.018 0.000 0.991 105 R CB -0.234 30.057 30.300 -0.015 0.000 0.895 105 R HN 0.456 nan 8.270 nan 0.000 0.450 106 Q N 0.571 120.345 119.800 -0.044 0.000 2.061 106 Q HA -0.168 4.282 4.340 0.184 0.000 0.204 106 Q C 2.145 178.129 176.000 -0.027 0.000 0.984 106 Q CA 2.154 57.928 55.803 -0.049 0.000 0.846 106 Q CB -0.138 28.541 28.738 -0.098 0.000 0.902 106 Q HN 0.364 nan 8.270 nan 0.000 0.421 107 A N 0.504 123.301 122.820 -0.039 0.000 1.858 107 A HA -0.206 4.225 4.320 0.184 0.000 0.216 107 A C 2.016 179.677 177.584 0.128 0.000 1.190 107 A CA 1.493 53.566 52.037 0.060 0.000 0.617 107 A CB -0.825 18.212 19.000 0.063 0.000 0.827 107 A HN 0.404 nan 8.150 nan 0.000 0.443 108 I N -0.108 120.505 120.570 0.072 0.000 2.248 108 I HA -0.348 3.932 4.170 0.184 0.000 0.248 108 I C 2.928 179.082 176.117 0.062 0.000 1.107 108 I CA 1.160 62.497 61.300 0.062 0.000 1.373 108 I CB -0.402 37.620 38.000 0.037 0.000 1.055 108 I HN 0.393 nan 8.210 nan 0.000 0.418 109 A N 0.810 123.661 122.820 0.051 0.000 1.832 109 A HA -0.140 4.291 4.320 0.184 0.000 0.214 109 A C 2.605 180.235 177.584 0.077 0.000 1.200 109 A CA 1.845 53.911 52.037 0.048 0.000 0.610 109 A CB -1.125 17.893 19.000 0.029 0.000 0.842 109 A HN 0.400 nan 8.150 nan 0.000 0.444 110 A N -0.165 122.714 122.820 0.098 0.000 1.927 110 A HA 0.006 4.436 4.320 0.184 0.000 0.220 110 A C 2.513 180.205 177.584 0.181 0.000 1.185 110 A CA 2.738 54.866 52.037 0.151 0.000 0.639 110 A CB -1.137 17.976 19.000 0.188 0.000 0.820 110 A HN 1.178 nan 8.150 nan 0.000 0.451 111 A N -0.727 122.192 122.820 0.165 0.000 1.873 111 A HA -0.144 4.286 4.320 0.184 0.000 0.215 111 A C 2.238 179.890 177.584 0.113 0.000 1.186 111 A CA 1.716 53.824 52.037 0.119 0.000 0.616 111 A CB -0.526 18.517 19.000 0.072 0.000 0.823 111 A HN 0.560 nan 8.150 nan 0.000 0.442 112 R N -0.293 120.257 120.500 0.084 0.000 2.103 112 R HA -0.211 4.239 4.340 0.184 0.000 0.242 112 R C 2.224 178.563 176.300 0.064 0.000 1.142 112 R CA 1.964 58.100 56.100 0.059 0.000 0.960 112 R CB -0.255 30.070 30.300 0.042 0.000 0.858 112 R HN 0.755 nan 8.270 nan 0.000 0.439 113 E N -0.802 119.451 120.200 0.088 0.000 2.015 113 E HA -0.244 4.216 4.350 0.184 0.000 0.191 113 E C 1.818 178.482 176.600 0.107 0.000 0.991 113 E CA 1.294 57.744 56.400 0.083 0.000 0.802 113 E CB -0.328 29.430 29.700 0.097 0.000 0.759 113 E HN 0.403 nan 8.360 nan 0.000 0.447 114 Y N 1.567 121.905 120.300 0.063 0.000 2.102 114 Y HA -0.300 4.360 4.550 0.183 0.000 0.280 114 Y C 2.281 178.229 175.900 0.081 0.000 1.178 114 Y CA 2.344 60.506 58.100 0.103 0.000 1.146 114 Y CB -0.064 38.449 38.460 0.088 0.000 0.968 114 Y HN 0.154 nan 8.280 nan 0.000 0.504 115 Q N -0.802 119.094 119.800 0.159 0.000 2.224 115 Q HA -0.117 4.334 4.340 0.184 0.000 0.203 115 Q C 2.413 178.389 176.000 -0.040 0.000 0.970 115 Q CA 0.912 56.747 55.803 0.053 0.000 0.865 115 Q CB -0.216 28.555 28.738 0.055 0.000 0.922 115 Q HN 0.620 nan 8.270 nan 0.000 0.445 116 A N 0.875 123.666 122.820 -0.048 0.000 1.969 116 A HA -0.175 4.256 4.320 0.184 0.000 0.218 116 A C 1.907 179.387 177.584 -0.172 0.000 1.169 116 A CA 1.318 53.304 52.037 -0.084 0.000 0.635 116 A CB -0.133 18.833 19.000 -0.056 0.000 0.810 116 A HN 0.116 nan 8.150 nan 0.000 0.445 117 K N -2.063 118.178 120.400 -0.265 0.000 2.044 117 K HA 0.019 4.450 4.320 0.184 0.000 0.204 117 K C -0.711 175.438 176.600 -0.752 0.000 1.049 117 K CA 0.782 56.745 56.287 -0.541 0.000 0.945 117 K CB -0.008 32.102 32.500 -0.651 0.000 0.724 117 K HN 0.481 nan 8.250 nan 0.000 0.440 118 Y N 0.950 121.035 120.300 -0.358 0.000 2.332 118 Y HA 0.322 4.983 4.550 0.185 0.000 0.326 118 Y C -2.395 173.373 175.900 -0.220 0.000 0.978 118 Y CA -3.112 54.777 58.100 -0.352 0.000 1.205 118 Y CB 1.468 39.554 38.460 -0.624 0.000 1.131 118 Y HN 0.049 nan 8.280 nan 0.000 0.462 119 P HA 0.167 nan 4.420 nan 0.000 0.281 119 P C -0.384 176.921 177.300 0.009 0.000 1.249 119 P CA -0.301 62.794 63.100 -0.008 0.000 0.810 119 P CB 0.963 32.653 31.700 -0.018 0.000 1.008 120 N N -0.063 118.637 118.700 0.000 0.000 2.741 120 N HA -0.173 4.677 4.740 0.184 0.000 0.250 120 N C 0.582 176.100 175.510 0.013 0.000 1.115 120 N CA 0.992 54.045 53.050 0.006 0.000 0.724 120 N CB -1.347 37.153 38.487 0.022 0.000 1.090 120 N HN 0.618 nan 8.380 nan 0.000 0.558 121 Q N -0.728 119.064 119.800 -0.014 0.000 2.642 121 Q HA 0.156 4.607 4.340 0.184 0.000 0.202 121 Q C 0.529 176.418 176.000 -0.184 0.000 0.845 121 Q CA 0.175 55.966 55.803 -0.020 0.000 0.873 121 Q CB 0.122 28.741 28.738 -0.200 0.000 1.190 121 Q HN 0.218 nan 8.270 nan 0.000 0.642 122 S N 1.008 116.543 115.700 -0.276 0.000 2.499 122 S HA 0.237 4.817 4.470 0.184 0.000 0.275 122 S C 0.505 174.927 174.600 -0.297 0.000 1.257 122 S CA -0.387 57.439 58.200 -0.623 0.000 1.050 122 S CB 0.336 63.227 63.200 -0.515 0.000 0.937 122 S HN 0.319 nan 8.310 nan 0.000 0.490 123 L N 4.735 125.776 121.223 -0.304 0.000 2.628 123 L HA 0.428 4.878 4.340 0.184 0.000 0.229 123 L C 1.190 177.980 176.870 -0.134 0.000 1.137 123 L CA 0.155 54.900 54.840 -0.159 0.000 0.909 123 L CB -0.767 41.222 42.059 -0.117 0.000 1.137 123 L HN 1.011 nan 8.230 nan 0.000 0.470 124 G N 0.146 108.849 108.800 -0.162 0.000 2.392 124 G HA2 -0.017 4.053 3.960 0.184 0.000 0.677 124 G HA3 -0.017 4.053 3.960 0.184 0.000 0.677 124 G C -1.630 173.196 174.900 -0.122 0.000 1.334 124 G CA -1.064 43.969 45.100 -0.112 0.000 0.961 124 G HN -0.162 nan 8.290 nan 0.000 0.616 125 L N 1.124 122.310 121.223 -0.062 0.000 2.397 125 L HA 0.600 5.051 4.340 0.184 0.000 0.271 125 L C 0.766 177.661 176.870 0.042 0.000 1.148 125 L CA -0.270 54.559 54.840 -0.018 0.000 0.825 125 L CB 0.799 42.882 42.059 0.041 0.000 1.117 125 L HN 0.731 nan 8.230 nan 0.000 0.456 126 H N 5.091 124.129 119.070 -0.053 0.000 2.623 126 H HA 0.393 5.059 4.556 0.183 0.000 0.299 126 H C -1.062 174.275 175.328 0.015 0.000 1.052 126 H CA -0.957 55.069 56.048 -0.036 0.000 1.231 126 H CB 0.683 30.417 29.762 -0.048 0.000 1.389 126 H HN 0.534 nan 8.280 nan 0.000 0.469 127 L N 5.582 126.982 121.223 0.295 0.000 2.268 127 L HA 0.175 4.625 4.340 0.184 0.000 0.289 127 L C 0.319 177.283 176.870 0.157 0.000 1.064 127 L CA 0.006 54.936 54.840 0.149 0.000 0.824 127 L CB 0.840 42.954 42.059 0.091 0.000 1.202 127 L HN 0.666 nan 8.230 nan 0.000 0.433 128 E N 3.975 124.167 120.200 -0.014 0.000 2.042 128 E HA 0.473 4.934 4.350 0.184 0.000 0.260 128 E C 0.236 176.861 176.600 0.041 0.000 0.975 128 E CA -0.055 56.346 56.400 0.002 0.000 0.799 128 E CB 0.660 30.285 29.700 -0.125 0.000 1.131 128 E HN 0.801 nan 8.360 nan 0.000 0.423 129 G N 4.455 113.256 108.800 0.001 0.000 2.566 129 G HA2 -0.171 3.900 3.960 0.184 0.000 0.599 129 G HA3 -0.171 3.900 3.960 0.184 0.000 0.599 129 G C -2.409 172.337 174.900 -0.257 0.000 1.292 129 G CA -0.451 44.593 45.100 -0.093 0.000 0.922 129 G HN 0.407 nan 8.290 nan 0.000 0.514 130 P HA 0.163 nan 4.420 nan 0.000 0.249 130 P C -0.030 177.113 177.300 -0.263 0.000 1.229 130 P CA 0.494 63.391 63.100 -0.338 0.000 0.788 130 P CB -0.052 31.455 31.700 -0.321 0.000 1.072 131 Y N 0.869 121.194 120.300 0.042 0.000 2.830 131 Y HA 0.269 4.930 4.550 0.184 0.000 0.371 131 Y C 1.167 177.088 175.900 0.034 0.000 1.246 131 Y CA -0.512 57.614 58.100 0.043 0.000 1.890 131 Y CB -1.043 37.447 38.460 0.050 0.000 1.995 131 Y HN -0.127 nan 8.280 nan 0.000 0.430 132 L N 0.136 121.423 121.223 0.107 0.000 2.347 132 L HA 0.484 4.934 4.340 0.184 0.000 0.268 132 L C 0.324 177.232 176.870 0.065 0.000 1.019 132 L CA -1.310 53.563 54.840 0.055 0.000 0.806 132 L CB 0.890 42.906 42.059 -0.073 0.000 1.339 132 L HN 0.125 nan 8.230 nan 0.000 0.463 133 N N -0.271 118.465 118.700 0.060 0.000 2.422 133 N HA 0.153 5.004 4.740 0.184 0.000 0.266 133 N C 0.514 176.052 175.510 0.046 0.000 1.007 133 N CA -0.218 52.864 53.050 0.054 0.000 0.941 133 N CB 1.966 40.485 38.487 0.053 0.000 1.115 133 N HN 0.395 nan 8.380 nan 0.000 0.492 134 V N 4.426 124.364 119.914 0.040 0.000 2.469 134 V HA -0.251 3.980 4.120 0.184 0.000 0.251 134 V C 2.209 178.327 176.094 0.040 0.000 1.064 134 V CA 1.603 63.924 62.300 0.036 0.000 1.066 134 V CB -0.500 31.341 31.823 0.029 0.000 0.667 134 V HN 0.729 nan 8.190 nan 0.000 0.461 135 M N -1.018 118.607 119.600 0.041 0.000 2.492 135 M HA 0.008 4.599 4.480 0.184 0.000 0.262 135 M C 1.015 177.350 176.300 0.058 0.000 1.090 135 M CA 1.120 56.445 55.300 0.042 0.000 1.110 135 M CB -0.059 32.562 32.600 0.035 0.000 1.407 135 M HN 0.132 nan 8.290 nan 0.000 0.470 136 K N 1.182 121.626 120.400 0.074 0.000 3.010 136 K HA 0.126 4.556 4.320 0.184 0.000 0.211 136 K C 0.910 177.605 176.600 0.159 0.000 1.146 136 K CA 0.008 56.361 56.287 0.111 0.000 1.070 136 K CB 0.399 32.965 32.500 0.110 0.000 0.908 136 K HN 0.374 nan 8.250 nan 0.000 0.463 137 K N -0.043 120.421 120.400 0.107 0.000 2.147 137 K HA -0.120 4.310 4.320 0.184 0.000 0.205 137 K C 1.256 177.956 176.600 0.167 0.000 1.049 137 K CA 1.409 57.747 56.287 0.085 0.000 0.936 137 K CB -0.201 32.346 32.500 0.079 0.000 0.722 137 K HN 0.176 nan 8.250 nan 0.000 0.446 138 G N 2.334 111.256 108.800 0.203 0.000 2.634 138 G HA2 -0.402 3.668 3.960 0.184 0.000 0.318 138 G HA3 -0.402 3.668 3.960 0.184 0.000 0.318 138 G C 0.823 175.834 174.900 0.185 0.000 1.207 138 G CA 0.980 46.219 45.100 0.232 0.000 0.987 138 G HN 0.718 nan 8.290 nan 0.000 0.547 139 I N -0.921 119.778 120.570 0.215 0.000 3.928 139 I HA 0.405 4.686 4.170 0.184 0.000 0.335 139 I C 0.591 176.713 176.117 0.008 0.000 1.325 139 I CA -0.440 60.908 61.300 0.081 0.000 1.107 139 I CB -0.176 37.833 38.000 0.016 0.000 1.014 139 I HN 0.338 nan 8.210 nan 0.000 0.400 140 H N 2.624 121.677 119.070 -0.028 0.000 2.646 140 H HA 0.237 4.903 4.556 0.183 0.000 0.325 140 H C 0.476 175.806 175.328 0.003 0.000 1.075 140 H CA -0.244 55.781 56.048 -0.040 0.000 1.421 140 H CB 1.290 30.980 29.762 -0.121 0.000 1.461 140 H HN 0.367 nan 8.280 nan 0.000 0.525 141 S N 2.238 118.014 115.700 0.126 0.000 2.531 141 S HA 0.008 4.589 4.470 0.184 0.000 0.279 141 S C 1.490 176.130 174.600 0.067 0.000 1.305 141 S CA -0.851 57.405 58.200 0.092 0.000 1.058 141 S CB 0.767 64.032 63.200 0.108 0.000 0.899 141 S HN 0.438 nan 8.310 nan 0.000 0.493 142 V N 2.772 122.698 119.914 0.020 0.000 2.527 142 V HA -0.198 4.033 4.120 0.184 0.000 0.255 142 V C 2.169 178.215 176.094 -0.079 0.000 1.081 142 V CA 2.146 64.438 62.300 -0.012 0.000 1.092 142 V CB -1.145 30.668 31.823 -0.018 0.000 0.673 142 V HN 0.820 nan 8.190 nan 0.000 0.470 143 D N 0.257 120.562 120.400 -0.159 0.000 2.106 143 D HA -0.162 4.588 4.640 0.184 0.000 0.191 143 D C 1.763 177.725 176.300 -0.563 0.000 0.997 143 D CA 1.789 55.531 54.000 -0.431 0.000 0.834 143 D CB -0.249 40.182 40.800 -0.616 0.000 0.956 143 D HN 0.571 nan 8.370 nan 0.000 0.448 144 F N 0.030 119.977 119.950 -0.005 0.000 2.731 144 F HA 0.293 4.930 4.527 0.184 0.000 0.298 144 F C 0.990 176.783 175.800 -0.013 0.000 1.106 144 F CA -0.443 57.549 58.000 -0.013 0.000 1.329 144 F CB 0.092 39.072 39.000 -0.032 0.000 1.100 144 F HN -0.211 nan 8.300 nan 0.000 0.592 145 I N 3.420 124.060 120.570 0.117 0.000 2.668 145 I HA 0.089 4.370 4.170 0.184 0.000 0.285 145 I C 0.304 176.473 176.117 0.087 0.000 1.168 145 I CA 0.506 61.854 61.300 0.081 0.000 1.424 145 I CB 0.183 38.215 38.000 0.053 0.000 1.377 145 I HN 0.208 nan 8.210 nan 0.000 0.560 146 R N 6.517 127.094 120.500 0.128 0.000 2.692 146 R HA 0.554 5.005 4.340 0.184 0.000 0.269 146 R C -3.162 173.299 176.300 0.270 0.000 1.030 146 R CA -1.787 54.414 56.100 0.168 0.000 0.882 146 R CB 1.017 31.421 30.300 0.173 0.000 1.250 146 R HN 0.123 nan 8.270 nan 0.000 0.465 147 P HA -0.015 nan 4.420 nan 0.000 0.268 147 P C -0.401 176.954 177.300 0.093 0.000 1.208 147 P CA -0.110 63.077 63.100 0.145 0.000 0.777 147 P CB 0.566 32.313 31.700 0.077 0.000 0.875 148 S N 0.735 116.299 115.700 -0.227 0.000 2.549 148 S HA 0.261 4.842 4.470 0.184 0.000 0.279 148 S C 0.037 174.494 174.600 -0.239 0.000 1.321 148 S CA -0.738 56.975 58.200 -0.812 0.000 1.054 148 S CB 0.228 62.794 63.200 -1.056 0.000 0.899 148 S HN 0.539 nan 8.310 nan 0.000 0.497 149 D N 0.995 121.229 120.400 -0.276 0.000 2.252 149 D HA 0.256 5.006 4.640 0.184 0.000 0.245 149 D C -0.263 175.905 176.300 -0.220 0.000 1.009 149 D CA -0.672 53.271 54.000 -0.094 0.000 0.870 149 D CB 1.022 41.820 40.800 -0.004 0.000 1.251 149 D HN 0.294 nan 8.370 nan 0.000 0.460 150 D N 0.915 121.291 120.400 -0.040 0.000 2.158 150 D HA -0.153 4.598 4.640 0.184 0.000 0.197 150 D C 1.672 177.932 176.300 -0.067 0.000 0.995 150 D CA 1.655 55.639 54.000 -0.026 0.000 0.846 150 D CB -0.141 40.700 40.800 0.068 0.000 0.941 150 D HN 0.468 nan 8.370 nan 0.000 0.456 151 T N 0.271 114.803 114.554 -0.037 0.000 2.668 151 T HA -0.146 4.315 4.350 0.184 0.000 0.262 151 T C 1.769 176.457 174.700 -0.020 0.000 1.045 151 T CA 1.129 63.220 62.100 -0.015 0.000 1.152 151 T CB -0.216 68.656 68.868 0.007 0.000 0.864 151 T HN 0.029 nan 8.240 nan 0.000 0.419 152 M N 1.055 120.648 119.600 -0.011 0.000 2.213 152 M HA 0.047 4.637 4.480 0.184 0.000 0.263 152 M C 1.722 178.015 176.300 -0.012 0.000 1.062 152 M CA 1.003 56.318 55.300 0.024 0.000 1.105 152 M CB -0.784 31.885 32.600 0.114 0.000 1.385 152 M HN 0.119 nan 8.290 nan 0.000 0.417 153 I N -0.010 120.484 120.570 -0.127 0.000 2.315 153 I HA -0.244 4.037 4.170 0.184 0.000 0.248 153 I C 1.592 177.663 176.117 -0.077 0.000 1.117 153 I CA 1.228 62.423 61.300 -0.174 0.000 1.404 153 I CB -1.607 36.113 38.000 -0.468 0.000 1.071 153 I HN 0.217 nan 8.210 nan 0.000 0.419 154 D N 0.557 120.923 120.400 -0.056 0.000 2.144 154 D HA -0.122 4.628 4.640 0.184 0.000 0.200 154 D C 2.183 178.480 176.300 -0.006 0.000 0.978 154 D CA 1.348 55.337 54.000 -0.019 0.000 0.833 154 D CB -0.300 40.494 40.800 -0.010 0.000 0.961 154 D HN 0.218 nan 8.370 nan 0.000 0.470 155 T N 0.875 115.427 114.554 -0.003 0.000 2.720 155 T HA -0.095 4.365 4.350 0.184 0.000 0.268 155 T C 2.168 176.876 174.700 0.013 0.000 1.037 155 T CA 0.687 62.792 62.100 0.008 0.000 1.144 155 T CB -0.204 68.672 68.868 0.013 0.000 0.864 155 T HN 0.170 nan 8.240 nan 0.000 0.444 156 I N 0.708 121.289 120.570 0.017 0.000 2.202 156 I HA -0.177 4.104 4.170 0.184 0.000 0.242 156 I C 2.686 178.813 176.117 0.017 0.000 1.091 156 I CA 0.867 62.182 61.300 0.025 0.000 1.368 156 I CB -0.546 37.480 38.000 0.043 0.000 1.058 156 I HN 0.314 nan 8.210 nan 0.000 0.410 157 C N 0.983 120.288 119.300 0.010 0.000 2.413 157 C HA -0.168 4.403 4.460 0.184 0.000 0.276 157 C C 3.209 178.204 174.990 0.008 0.000 1.248 157 C CA 0.817 59.840 59.018 0.009 0.000 1.742 157 C CB -1.379 26.366 27.740 0.008 0.000 2.017 157 C HN 0.610 nan 8.230 nan 0.000 0.481 158 A N 0.854 123.679 122.820 0.008 0.000 1.940 158 A HA -0.182 4.249 4.320 0.184 0.000 0.219 158 A C 1.630 179.218 177.584 0.008 0.000 1.176 158 A CA 1.696 53.737 52.037 0.007 0.000 0.631 158 A CB -0.485 18.519 19.000 0.007 0.000 0.814 158 A HN 0.762 nan 8.150 nan 0.000 0.446 159 N N 0.095 118.801 118.700 0.010 0.000 2.320 159 N HA 0.029 4.879 4.740 0.184 0.000 0.237 159 N C 1.060 176.576 175.510 0.009 0.000 1.129 159 N CA 0.712 53.768 53.050 0.011 0.000 0.854 159 N CB 0.369 38.865 38.487 0.016 0.000 1.083 159 N HN 0.608 nan 8.380 nan 0.000 0.504 160 S N 0.419 116.122 115.700 0.006 0.000 2.507 160 S HA -0.121 4.459 4.470 0.184 0.000 0.235 160 S C 1.311 175.909 174.600 -0.004 0.000 0.988 160 S CA 0.599 58.801 58.200 0.002 0.000 0.944 160 S CB -0.090 63.112 63.200 0.003 0.000 0.762 160 S HN 0.296 nan 8.310 nan 0.000 0.526 161 D N 1.057 121.456 120.400 -0.002 0.000 2.348 161 D HA -0.011 4.739 4.640 0.184 0.000 0.216 161 D C 1.272 177.567 176.300 -0.008 0.000 0.970 161 D CA 0.389 54.386 54.000 -0.006 0.000 0.889 161 D CB -0.082 40.716 40.800 -0.003 0.000 0.912 161 D HN 0.483 nan 8.370 nan 0.000 0.524 162 V N 0.033 119.945 119.914 -0.004 0.000 3.411 162 V HA 0.216 4.447 4.120 0.184 0.000 0.287 162 V C 0.471 176.561 176.094 -0.007 0.000 1.543 162 V CA -0.263 62.035 62.300 -0.003 0.000 1.028 162 V CB 0.724 32.554 31.823 0.012 0.000 0.840 162 V HN 0.055 nan 8.190 nan 0.000 0.435 163 I N 0.588 121.155 120.570 -0.006 0.000 2.362 163 I HA 0.522 4.803 4.170 0.184 0.000 0.289 163 I C 1.154 177.253 176.117 -0.031 0.000 0.994 163 I CA -0.138 61.158 61.300 -0.007 0.000 1.158 163 I CB 1.775 39.783 38.000 0.013 0.000 1.315 163 I HN 0.072 nan 8.210 nan 0.000 0.451 164 A N 5.942 128.728 122.820 -0.057 0.000 1.984 164 A HA 0.148 4.579 4.320 0.184 0.000 0.214 164 A C 0.865 178.373 177.584 -0.126 0.000 1.173 164 A CA 0.925 52.906 52.037 -0.094 0.000 0.673 164 A CB 0.297 19.223 19.000 -0.123 0.000 0.830 164 A HN 0.693 nan 8.150 nan 0.000 0.453 165 K N -0.893 119.428 120.400 -0.131 0.000 2.557 165 K HA 0.528 4.959 4.320 0.184 0.000 0.261 165 K C -2.333 174.215 176.600 -0.086 0.000 0.932 165 K CA -0.426 55.735 56.287 -0.211 0.000 0.829 165 K CB 2.159 34.350 32.500 -0.514 0.000 1.358 165 K HN -0.062 nan 8.250 nan 0.000 0.430 166 V N 2.593 122.484 119.914 -0.038 0.000 2.483 166 V HA 0.333 4.564 4.120 0.184 0.000 0.297 166 V C -0.553 175.607 176.094 0.110 0.000 1.027 166 V CA -0.631 61.724 62.300 0.092 0.000 0.855 166 V CB 1.912 33.799 31.823 0.107 0.000 0.995 166 V HN 0.839 nan 8.190 nan 0.000 0.424 167 T N 7.152 121.838 114.554 0.219 0.000 2.806 167 T HA 0.758 5.218 4.350 0.184 0.000 0.290 167 T C -0.458 174.349 174.700 0.178 0.000 0.966 167 T CA -0.172 62.057 62.100 0.214 0.000 1.060 167 T CB 0.889 69.942 68.868 0.309 0.000 0.927 167 T HN 0.588 nan 8.240 nan 0.000 0.485 168 L N 0.345 121.664 121.223 0.161 0.000 2.568 168 L HA 0.975 5.425 4.340 0.184 0.000 0.257 168 L C -0.830 176.113 176.870 0.121 0.000 1.024 168 L CA -1.549 53.389 54.840 0.165 0.000 0.854 168 L CB 1.195 43.382 42.059 0.213 0.000 1.460 168 L HN 0.552 nan 8.230 nan 0.000 0.409 169 A N 1.247 124.134 122.820 0.112 0.000 2.276 169 A HA 0.801 5.231 4.320 0.184 0.000 0.300 169 A C -1.935 175.676 177.584 0.045 0.000 1.235 169 A CA -1.208 50.870 52.037 0.069 0.000 0.867 169 A CB 0.166 19.209 19.000 0.071 0.000 1.137 169 A HN 0.749 nan 8.150 nan 0.000 0.527 170 P HA 0.002 nan 4.420 nan 0.000 0.239 170 P C 0.518 177.799 177.300 -0.031 0.000 1.188 170 P CA 0.566 63.653 63.100 -0.021 0.000 0.794 170 P CB 0.418 32.075 31.700 -0.071 0.000 0.937 171 E N 1.058 121.241 120.200 -0.028 0.000 2.136 171 E HA -0.173 4.288 4.350 0.184 0.000 0.202 171 E C 1.064 177.651 176.600 -0.022 0.000 1.019 171 E CA 1.343 57.725 56.400 -0.029 0.000 0.819 171 E CB -0.793 28.898 29.700 -0.015 0.000 0.739 171 E HN 0.307 nan 8.360 nan 0.000 0.458 172 N N 0.420 119.116 118.700 -0.006 0.000 2.338 172 N HA 0.146 4.997 4.740 0.184 0.000 0.251 172 N C -0.718 174.789 175.510 -0.005 0.000 1.199 172 N CA -0.069 52.979 53.050 -0.003 0.000 0.879 172 N CB 0.452 38.947 38.487 0.013 0.000 1.159 172 N HN 0.040 nan 8.380 nan 0.000 0.514 173 N N 0.466 119.155 118.700 -0.019 0.000 2.380 173 N HA 0.253 5.103 4.740 0.184 0.000 0.290 173 N C -0.290 175.165 175.510 -0.092 0.000 1.236 173 N CA -0.439 52.593 53.050 -0.030 0.000 0.780 173 N CB 1.910 40.404 38.487 0.012 0.000 1.438 173 N HN -0.133 nan 8.380 nan 0.000 0.491 174 K N 1.512 121.796 120.400 -0.194 0.000 2.402 174 K HA 0.110 4.540 4.320 0.184 0.000 0.285 174 K C -1.476 174.981 176.600 -0.238 0.000 1.054 174 K CA -1.131 54.959 56.287 -0.329 0.000 1.001 174 K CB 0.734 32.773 32.500 -0.769 0.000 0.946 174 K HN 0.259 nan 8.250 nan 0.000 0.473 175 P HA -0.257 nan 4.420 nan 0.000 0.216 175 P C 0.734 177.984 177.300 -0.084 0.000 1.150 175 P CA 1.197 64.241 63.100 -0.094 0.000 0.843 175 P CB 0.187 31.840 31.700 -0.077 0.000 0.787 176 E N -0.895 119.227 120.200 -0.130 0.000 2.333 176 E HA -0.225 4.235 4.350 0.184 0.000 0.198 176 E C 1.534 178.131 176.600 -0.004 0.000 1.007 176 E CA 1.325 57.677 56.400 -0.081 0.000 0.845 176 E CB -1.355 28.293 29.700 -0.085 0.000 0.766 176 E HN 0.513 nan 8.360 nan 0.000 0.507 177 H N 0.796 119.839 119.070 -0.045 0.000 2.317 177 H HA 0.094 4.761 4.556 0.184 0.000 0.304 177 H C 2.377 177.688 175.328 -0.028 0.000 1.067 177 H CA 1.036 57.052 56.048 -0.053 0.000 1.352 177 H CB 0.015 29.715 29.762 -0.103 0.000 1.398 177 H HN 0.020 nan 8.280 nan 0.000 0.510 178 I N 1.348 121.981 120.570 0.106 0.000 2.113 178 I HA -0.357 3.923 4.170 0.184 0.000 0.242 178 I C 2.163 178.313 176.117 0.055 0.000 1.057 178 I CA 1.719 63.059 61.300 0.067 0.000 1.314 178 I CB -0.328 37.697 38.000 0.041 0.000 1.022 178 I HN 0.369 nan 8.210 nan 0.000 0.408 179 E N 0.544 120.769 120.200 0.040 0.000 2.085 179 E HA -0.259 4.202 4.350 0.184 0.000 0.194 179 E C 2.204 178.826 176.600 0.038 0.000 0.994 179 E CA 1.270 57.689 56.400 0.032 0.000 0.801 179 E CB -0.104 29.606 29.700 0.016 0.000 0.743 179 E HN 0.426 nan 8.360 nan 0.000 0.453 180 K N 0.416 120.846 120.400 0.050 0.000 2.097 180 K HA -0.090 4.340 4.320 0.184 0.000 0.205 180 K C 2.091 178.713 176.600 0.036 0.000 1.050 180 K CA 0.810 57.125 56.287 0.045 0.000 0.938 180 K CB 0.015 32.552 32.500 0.060 0.000 0.718 180 K HN 0.079 nan 8.250 nan 0.000 0.442 181 L N 0.055 121.303 121.223 0.042 0.000 2.056 181 L HA -0.156 4.294 4.340 0.184 0.000 0.207 181 L C 2.225 179.113 176.870 0.030 0.000 1.078 181 L CA 0.736 55.597 54.840 0.034 0.000 0.749 181 L CB -0.430 41.655 42.059 0.044 0.000 0.901 181 L HN -0.025 nan 8.230 nan 0.000 0.433 182 V N 0.041 119.976 119.914 0.036 0.000 2.307 182 V HA -0.286 3.944 4.120 0.184 0.000 0.245 182 V C 2.580 178.690 176.094 0.026 0.000 1.045 182 V CA 1.755 64.075 62.300 0.034 0.000 1.024 182 V CB -0.504 31.345 31.823 0.043 0.000 0.651 182 V HN 0.405 nan 8.190 nan 0.000 0.449 183 K N 0.281 120.696 120.400 0.026 0.000 2.103 183 K HA -0.180 4.250 4.320 0.184 0.000 0.207 183 K C 2.072 178.682 176.600 0.017 0.000 1.048 183 K CA 1.538 57.838 56.287 0.021 0.000 0.930 183 K CB -0.323 32.190 32.500 0.020 0.000 0.716 183 K HN 0.455 nan 8.250 nan 0.000 0.444 184 A N 0.148 122.978 122.820 0.017 0.000 2.178 184 A HA 0.029 4.460 4.320 0.184 0.000 0.218 184 A C 1.252 178.842 177.584 0.008 0.000 1.157 184 A CA 1.297 53.341 52.037 0.012 0.000 0.689 184 A CB -0.566 18.442 19.000 0.012 0.000 0.787 184 A HN 0.573 nan 8.150 nan 0.000 0.465 185 G N -1.350 107.455 108.800 0.009 0.000 2.165 185 G HA2 -0.179 3.891 3.960 0.184 0.000 0.226 185 G HA3 -0.179 3.891 3.960 0.184 0.000 0.226 185 G C -0.110 174.787 174.900 -0.004 0.000 1.035 185 G CA 0.154 45.256 45.100 0.004 0.000 0.744 185 G HN 0.488 nan 8.290 nan 0.000 0.501 186 I N 0.150 120.719 120.570 -0.000 0.000 2.493 186 I HA 0.450 4.731 4.170 0.184 0.000 0.298 186 I C 0.754 176.864 176.117 -0.012 0.000 0.998 186 I CA -1.366 59.927 61.300 -0.012 0.000 1.137 186 I CB 2.039 40.039 38.000 -0.000 0.000 1.310 186 I HN -0.124 nan 8.210 nan 0.000 0.445 187 V N 6.637 126.523 119.914 -0.046 0.000 2.508 187 V HA 0.137 4.368 4.120 0.184 0.000 0.281 187 V C 0.146 176.221 176.094 -0.031 0.000 1.041 187 V CA -0.262 62.011 62.300 -0.044 0.000 1.016 187 V CB 1.310 33.060 31.823 -0.121 0.000 0.984 187 V HN 0.375 nan 8.190 nan 0.000 0.478 188 V N 4.795 124.731 119.914 0.036 0.000 2.435 188 V HA 0.569 4.799 4.120 0.184 0.000 0.290 188 V C 0.120 176.288 176.094 0.125 0.000 1.030 188 V CA -0.181 62.160 62.300 0.068 0.000 0.881 188 V CB 1.819 33.693 31.823 0.086 0.000 0.983 188 V HN 0.863 nan 8.190 nan 0.000 0.445 189 S N 4.448 120.224 115.700 0.127 0.000 2.521 189 S HA 0.668 5.249 4.470 0.184 0.000 0.295 189 S C -0.823 173.884 174.600 0.179 0.000 1.098 189 S CA -0.608 57.719 58.200 0.212 0.000 0.999 189 S CB 1.420 64.735 63.200 0.191 0.000 1.034 189 S HN 0.721 nan 8.310 nan 0.000 0.483 190 I N 4.169 124.853 120.570 0.189 0.000 2.428 190 I HA 0.746 5.026 4.170 0.184 0.000 0.289 190 I C 0.235 176.401 176.117 0.082 0.000 1.019 190 I CA 0.490 61.861 61.300 0.118 0.000 1.351 190 I CB 0.585 38.644 38.000 0.098 0.000 1.412 190 I HN 0.805 nan 8.210 nan 0.000 0.513 191 G N 4.515 113.353 108.800 0.063 0.000 2.547 191 G HA2 0.264 4.335 3.960 0.184 0.000 0.291 191 G HA3 0.264 4.335 3.960 0.184 0.000 0.291 191 G C -1.018 173.929 174.900 0.079 0.000 1.471 191 G CA -0.693 44.412 45.100 0.009 0.000 0.798 191 G HN 0.783 nan 8.290 nan 0.000 0.504 192 H N -1.343 117.750 119.070 0.038 0.000 2.748 192 H HA -0.145 4.521 4.556 0.184 0.000 0.322 192 H C 0.173 175.506 175.328 0.008 0.000 1.208 192 H CA 1.805 57.862 56.048 0.015 0.000 1.151 192 H CB -1.272 28.436 29.762 -0.090 0.000 1.505 192 H HN 0.858 nan 8.280 nan 0.000 0.429 193 T N -0.693 113.903 114.554 0.070 0.000 2.916 193 T HA 0.413 4.873 4.350 0.184 0.000 0.305 193 T C 0.556 175.272 174.700 0.027 0.000 1.119 193 T CA -0.621 61.506 62.100 0.045 0.000 1.008 193 T CB 1.342 70.222 68.868 0.021 0.000 1.129 193 T HN 0.428 nan 8.240 nan 0.000 0.480 194 N N 1.542 120.254 118.700 0.021 0.000 2.275 194 N HA 0.444 5.294 4.740 0.184 0.000 0.236 194 N C 0.218 175.727 175.510 -0.000 0.000 1.154 194 N CA -0.508 52.551 53.050 0.015 0.000 0.866 194 N CB 0.546 39.045 38.487 0.020 0.000 1.093 194 N HN 0.800 nan 8.380 nan 0.000 0.515 195 A N 0.909 123.718 122.820 -0.018 0.000 2.561 195 A HA 0.116 4.546 4.320 0.184 0.000 0.234 195 A C 1.050 178.618 177.584 -0.027 0.000 1.055 195 A CA 0.046 52.059 52.037 -0.041 0.000 0.756 195 A CB -0.041 18.906 19.000 -0.089 0.000 0.986 195 A HN 0.350 nan 8.150 nan 0.000 0.505 196 T N 0.097 114.639 114.554 -0.020 0.000 2.726 196 T HA 0.200 4.660 4.350 0.184 0.000 0.294 196 T C 0.958 175.671 174.700 0.022 0.000 1.013 196 T CA 0.608 62.721 62.100 0.022 0.000 0.996 196 T CB 0.111 69.002 68.868 0.039 0.000 1.016 196 T HN 0.711 nan 8.240 nan 0.000 0.529 197 Y N 0.879 121.154 120.300 -0.042 0.000 2.069 197 Y HA -0.223 4.436 4.550 0.183 0.000 0.278 197 Y C 2.965 178.832 175.900 -0.055 0.000 1.175 197 Y CA 2.565 60.643 58.100 -0.036 0.000 1.134 197 Y CB -0.966 37.487 38.460 -0.011 0.000 0.965 197 Y HN 0.727 nan 8.280 nan 0.000 0.498 198 S N -0.295 115.410 115.700 0.008 0.000 2.370 198 S HA -0.244 4.337 4.470 0.184 0.000 0.226 198 S C 1.832 176.321 174.600 -0.184 0.000 1.033 198 S CA 1.796 59.942 58.200 -0.091 0.000 1.011 198 S CB -0.499 62.745 63.200 0.074 0.000 0.852 198 S HN 0.734 nan 8.310 nan 0.000 0.457 199 E N 0.648 120.759 120.200 -0.148 0.000 2.106 199 E HA -0.018 4.443 4.350 0.184 0.000 0.192 199 E C 2.409 178.830 176.600 -0.299 0.000 0.984 199 E CA 0.961 57.256 56.400 -0.174 0.000 0.806 199 E CB -0.303 29.329 29.700 -0.113 0.000 0.750 199 E HN 0.661 nan 8.360 nan 0.000 0.458 200 A N 1.578 124.169 122.820 -0.382 0.000 1.930 200 A HA -0.135 4.295 4.320 0.184 0.000 0.217 200 A C 2.060 179.002 177.584 -1.070 0.000 1.175 200 A CA 0.880 52.519 52.037 -0.663 0.000 0.627 200 A CB -0.185 18.518 19.000 -0.496 0.000 0.815 200 A HN 0.018 nan 8.150 nan 0.000 0.443 201 R N -0.056 120.030 120.500 -0.690 0.000 2.073 201 R HA -0.102 4.348 4.340 0.184 0.000 0.234 201 R C 2.145 178.259 176.300 -0.311 0.000 1.134 201 R CA 1.334 57.170 56.100 -0.440 0.000 0.952 201 R CB -0.626 29.422 30.300 -0.421 0.000 0.850 201 R HN 0.468 nan 8.270 nan 0.000 0.433 202 K N 1.219 121.453 120.400 -0.277 0.000 2.074 202 K HA -0.157 4.273 4.320 0.184 0.000 0.209 202 K C 2.074 178.565 176.600 -0.181 0.000 1.048 202 K CA 2.087 58.268 56.287 -0.178 0.000 0.926 202 K CB -0.095 32.317 32.500 -0.147 0.000 0.713 202 K HN 0.259 nan 8.250 nan 0.000 0.444 203 S N -0.173 115.348 115.700 -0.299 0.000 2.402 203 S HA -0.107 4.473 4.470 0.184 0.000 0.229 203 S C 1.959 176.480 174.600 -0.132 0.000 1.021 203 S CA 0.801 58.859 58.200 -0.238 0.000 0.974 203 S CB -0.564 62.458 63.200 -0.296 0.000 0.800 203 S HN 0.191 nan 8.310 nan 0.000 0.484 204 F N 2.161 122.081 119.950 -0.050 0.000 2.171 204 F HA 0.146 4.784 4.527 0.185 0.000 0.300 204 F C 2.624 178.407 175.800 -0.028 0.000 1.090 204 F CA 0.560 58.538 58.000 -0.037 0.000 1.293 204 F CB -1.076 37.890 39.000 -0.057 0.000 1.013 204 F HN 0.284 nan 8.300 nan 0.000 0.486 205 E N -0.132 120.137 120.200 0.115 0.000 2.204 205 E HA -0.135 4.325 4.350 0.184 0.000 0.195 205 E C 2.085 178.706 176.600 0.035 0.000 0.990 205 E CA 1.268 57.702 56.400 0.057 0.000 0.821 205 E CB -0.133 29.578 29.700 0.018 0.000 0.750 205 E HN 0.279 nan 8.360 nan 0.000 0.477 206 S N -1.234 114.478 115.700 0.020 0.000 2.489 206 S HA 0.060 4.641 4.470 0.184 0.000 0.228 206 S C 1.355 175.980 174.600 0.042 0.000 0.995 206 S CA 0.658 58.867 58.200 0.016 0.000 0.934 206 S CB 0.857 64.052 63.200 -0.008 0.000 0.771 206 S HN 0.483 nan 8.310 nan 0.000 0.522 207 G N 0.755 109.601 108.800 0.077 0.000 2.370 207 G HA2 -0.113 3.957 3.960 0.184 0.000 0.174 207 G HA3 -0.113 3.957 3.960 0.184 0.000 0.174 207 G C 0.049 175.028 174.900 0.132 0.000 1.002 207 G CA -0.745 44.411 45.100 0.093 0.000 0.730 207 G HN 0.399 nan 8.290 nan 0.000 0.497 208 I N 2.595 123.273 120.570 0.180 0.000 2.752 208 I HA 0.207 4.487 4.170 0.184 0.000 0.289 208 I C 1.581 177.869 176.117 0.285 0.000 1.197 208 I CA 1.708 63.157 61.300 0.249 0.000 1.432 208 I CB 0.961 39.140 38.000 0.298 0.000 1.359 208 I HN 0.293 nan 8.210 nan 0.000 0.571 209 T N 2.486 117.171 114.554 0.219 0.000 3.209 209 T HA 0.305 4.765 4.350 0.184 0.000 0.295 209 T C -0.299 174.546 174.700 0.242 0.000 0.977 209 T CA -0.313 61.884 62.100 0.161 0.000 0.922 209 T CB -0.074 68.906 68.868 0.185 0.000 1.152 209 T HN 0.358 nan 8.240 nan 0.000 0.527 210 F N 1.142 121.144 119.950 0.086 0.000 2.631 210 F HA 0.713 5.349 4.527 0.182 0.000 0.308 210 F C -1.675 174.169 175.800 0.073 0.000 1.097 210 F CA -0.996 57.049 58.000 0.076 0.000 0.952 210 F CB 1.696 40.709 39.000 0.020 0.000 1.307 210 F HN 0.168 nan 8.300 nan 0.000 0.450 211 A N 2.585 125.372 122.820 -0.055 0.000 2.343 211 A HA 0.632 5.062 4.320 0.184 0.000 0.308 211 A C -1.052 176.609 177.584 0.128 0.000 1.092 211 A CA -0.561 51.507 52.037 0.052 0.000 0.751 211 A CB 1.105 20.057 19.000 -0.080 0.000 1.203 211 A HN 0.629 nan 8.150 nan 0.000 0.452 212 T N 3.116 117.753 114.554 0.138 0.000 2.794 212 T HA 0.441 4.902 4.350 0.184 0.000 0.296 212 T C -0.091 174.416 174.700 -0.322 0.000 0.949 212 T CA 0.515 62.609 62.100 -0.009 0.000 1.101 212 T CB -0.174 68.639 68.868 -0.092 0.000 0.905 212 T HN 1.186 nan 8.240 nan 0.000 0.516 213 H N 0.298 119.467 119.070 0.165 0.000 1.931 213 H HA -0.170 4.496 4.556 0.183 0.000 0.301 213 H C -0.189 175.175 175.328 0.060 0.000 0.787 213 H CA -0.415 55.694 56.048 0.101 0.000 1.003 213 H CB -1.918 27.889 29.762 0.074 0.000 1.514 213 H HN 0.417 nan 8.280 nan 0.000 0.265 214 L N 2.937 124.244 121.223 0.140 0.000 2.593 214 L HA 0.094 4.545 4.340 0.184 0.000 0.287 214 L C 0.679 177.639 176.870 0.151 0.000 1.243 214 L CA 1.285 56.124 54.840 -0.002 0.000 0.890 214 L CB -0.578 41.423 42.059 -0.097 0.000 1.134 214 L HN 0.824 nan 8.230 nan 0.000 0.502 215 F N 0.288 120.266 119.950 0.046 0.000 2.483 215 F HA -0.312 4.324 4.527 0.182 0.000 0.654 215 F C 0.859 176.689 175.800 0.049 0.000 0.494 215 F CA 1.297 59.319 58.000 0.037 0.000 1.045 215 F CB -1.482 37.543 39.000 0.041 0.000 1.846 215 F HN 0.651 nan 8.300 nan 0.000 0.262 216 N N 0.955 119.810 118.700 0.258 0.000 2.458 216 N HA 0.520 5.371 4.740 0.184 0.000 0.270 216 N C 0.602 176.172 175.510 0.099 0.000 1.102 216 N CA 0.407 53.534 53.050 0.127 0.000 0.967 216 N CB 1.052 39.502 38.487 -0.060 0.000 1.078 216 N HN 0.530 nan 8.380 nan 0.000 0.471 217 A N 1.707 124.551 122.820 0.041 0.000 2.791 217 A HA -0.227 4.203 4.320 0.184 0.000 0.292 217 A C 0.045 177.626 177.584 -0.004 0.000 1.487 217 A CA 1.435 53.473 52.037 0.003 0.000 0.760 217 A CB -2.065 16.857 19.000 -0.130 0.000 1.031 217 A HN 0.772 nan 8.150 nan 0.000 0.503 218 M N -3.525 116.090 119.600 0.025 0.000 2.755 218 M HA 0.720 5.311 4.480 0.184 0.000 0.273 218 M C -0.239 176.068 176.300 0.013 0.000 1.278 218 M CA -0.583 54.719 55.300 0.004 0.000 0.819 218 M CB 1.259 33.843 32.600 -0.026 0.000 1.694 218 M HN 0.163 nan 8.290 nan 0.000 0.460 219 T N 3.020 117.574 114.554 -0.001 0.000 2.851 219 T HA 0.457 4.917 4.350 0.184 0.000 0.298 219 T C -2.357 172.342 174.700 -0.001 0.000 0.977 219 T CA -0.566 61.540 62.100 0.009 0.000 1.126 219 T CB 0.349 69.222 68.868 0.009 0.000 0.916 219 T HN 0.438 nan 8.240 nan 0.000 0.529 220 P HA 0.293 nan 4.420 nan 0.000 0.281 220 P C -0.679 176.641 177.300 0.034 0.000 1.281 220 P CA -0.999 62.129 63.100 0.047 0.000 0.811 220 P CB 0.726 32.495 31.700 0.115 0.000 1.154 221 M N 1.884 121.514 119.600 0.050 0.000 2.201 221 M HA 0.285 4.875 4.480 0.184 0.000 0.345 221 M C -0.657 175.681 176.300 0.064 0.000 1.352 221 M CA -0.421 54.910 55.300 0.053 0.000 1.218 221 M CB -0.392 32.256 32.600 0.080 0.000 1.512 221 M HN 0.148 nan 8.290 nan 0.000 0.447 222 V N 2.556 122.494 119.914 0.039 0.000 3.103 222 V HA 0.792 5.023 4.120 0.184 0.000 0.318 222 V C 1.052 177.154 176.094 0.013 0.000 1.114 222 V CA -0.139 62.181 62.300 0.033 0.000 1.020 222 V CB 0.761 32.602 31.823 0.030 0.000 1.085 222 V HN 0.837 nan 8.190 nan 0.000 0.446 223 G N 0.718 109.524 108.800 0.010 0.000 2.553 223 G HA2 -0.230 3.841 3.960 0.184 0.000 0.218 223 G HA3 -0.230 3.841 3.960 0.184 0.000 0.218 223 G C 1.321 176.210 174.900 -0.019 0.000 1.195 223 G CA 1.290 46.389 45.100 -0.002 0.000 0.779 223 G HN 0.806 nan 8.290 nan 0.000 0.577 224 R N -0.157 120.334 120.500 -0.015 0.000 2.334 224 R HA 0.229 4.680 4.340 0.184 0.000 0.216 224 R C -0.033 176.250 176.300 -0.028 0.000 0.905 224 R CA 0.178 56.264 56.100 -0.024 0.000 1.064 224 R CB 0.561 30.853 30.300 -0.013 0.000 1.046 224 R HN 0.284 nan 8.270 nan 0.000 0.508 225 E N 0.286 120.473 120.200 -0.020 0.000 2.731 225 E HA 0.217 4.678 4.350 0.184 0.000 0.248 225 E C -2.316 174.282 176.600 -0.003 0.000 1.084 225 E CA -2.441 53.955 56.400 -0.006 0.000 0.776 225 E CB 1.277 30.987 29.700 0.017 0.000 1.404 225 E HN -0.197 nan 8.360 nan 0.000 0.395 226 P HA 0.000 nan 4.420 nan 0.000 0.219 226 P C 0.442 177.782 177.300 0.066 0.000 1.146 226 P CA 1.525 64.604 63.100 -0.034 0.000 0.808 226 P CB 0.126 31.681 31.700 -0.242 0.000 0.779 227 G N -1.613 107.259 108.800 0.119 0.000 2.750 227 G HA2 -0.275 3.795 3.960 0.184 0.000 0.228 227 G HA3 -0.275 3.795 3.960 0.184 0.000 0.228 227 G C 0.843 175.788 174.900 0.076 0.000 1.367 227 G CA -0.290 44.859 45.100 0.082 0.000 0.871 227 G HN 0.064 nan 8.290 nan 0.000 0.560 228 V N 0.148 120.061 119.914 -0.001 0.000 2.295 228 V HA -0.213 4.017 4.120 0.184 0.000 0.246 228 V C 3.124 179.161 176.094 -0.095 0.000 1.049 228 V CA 2.545 64.825 62.300 -0.034 0.000 1.024 228 V CB -0.863 30.930 31.823 -0.050 0.000 0.648 228 V HN 0.746 nan 8.190 nan 0.000 0.447 229 V N 0.849 120.633 119.914 -0.216 0.000 2.231 229 V HA -0.268 3.962 4.120 0.184 0.000 0.248 229 V C 2.663 178.468 176.094 -0.481 0.000 1.054 229 V CA 2.458 64.453 62.300 -0.508 0.000 1.015 229 V CB -1.547 29.911 31.823 -0.609 0.000 0.638 229 V HN 0.622 nan 8.190 nan 0.000 0.444 230 G N -0.608 108.095 108.800 -0.161 0.000 2.469 230 G HA2 -0.261 3.809 3.960 0.184 0.000 0.219 230 G HA3 -0.261 3.809 3.960 0.184 0.000 0.219 230 G C 1.746 176.774 174.900 0.213 0.000 1.150 230 G CA 1.188 46.321 45.100 0.054 0.000 0.763 230 G HN 0.660 nan 8.290 nan 0.000 0.561 231 A N 0.452 123.439 122.820 0.279 0.000 1.972 231 A HA 0.084 4.514 4.320 0.184 0.000 0.219 231 A C 2.393 180.104 177.584 0.211 0.000 1.169 231 A CA 1.243 53.450 52.037 0.285 0.000 0.635 231 A CB -0.297 18.750 19.000 0.079 0.000 0.810 231 A HN 0.400 nan 8.150 nan 0.000 0.446 232 I N -1.886 118.717 120.570 0.056 0.000 2.252 232 I HA -0.267 4.014 4.170 0.184 0.000 0.245 232 I C 2.286 178.395 176.117 -0.013 0.000 1.102 232 I CA 1.307 62.548 61.300 -0.099 0.000 1.385 232 I CB -0.400 37.478 38.000 -0.203 0.000 1.064 232 I HN 0.439 nan 8.210 nan 0.000 0.414 233 Y N -0.159 120.114 120.300 -0.046 0.000 2.333 233 Y HA -0.261 4.398 4.550 0.183 0.000 0.290 233 Y C 1.978 177.863 175.900 -0.024 0.000 1.144 233 Y CA 0.428 58.501 58.100 -0.045 0.000 1.228 233 Y CB -0.063 38.388 38.460 -0.015 0.000 0.985 233 Y HN 0.185 nan 8.280 nan 0.000 0.542 234 D N -0.550 119.969 120.400 0.198 0.000 2.339 234 D HA 0.009 4.759 4.640 0.184 0.000 0.217 234 D C -0.400 175.937 176.300 0.061 0.000 1.050 234 D CA 0.423 54.514 54.000 0.151 0.000 0.856 234 D CB 0.230 41.197 40.800 0.277 0.000 0.922 234 D HN -0.048 nan 8.370 nan 0.000 0.518 235 T N 1.161 115.697 114.554 -0.030 0.000 2.912 235 T HA 0.244 4.704 4.350 0.184 0.000 0.326 235 T C -1.960 172.611 174.700 -0.216 0.000 1.080 235 T CA -1.403 60.609 62.100 -0.145 0.000 1.000 235 T CB 2.009 70.694 68.868 -0.306 0.000 1.008 235 T HN -0.120 nan 8.240 nan 0.000 0.473 236 P HA -0.082 nan 4.420 nan 0.000 0.218 236 P C 0.962 178.112 177.300 -0.250 0.000 1.148 236 P CA 1.065 64.055 63.100 -0.182 0.000 0.822 236 P CB 0.330 31.954 31.700 -0.127 0.000 0.784 237 E N -1.123 118.931 120.200 -0.242 0.000 2.435 237 E HA 0.034 4.495 4.350 0.184 0.000 0.195 237 E C 0.302 176.723 176.600 -0.297 0.000 1.029 237 E CA 0.151 56.412 56.400 -0.233 0.000 0.865 237 E CB -0.329 29.291 29.700 -0.132 0.000 0.833 237 E HN 0.060 nan 8.360 nan 0.000 0.510 238 V N 2.018 121.689 119.914 -0.406 0.000 2.406 238 V HA 0.123 4.353 4.120 0.184 0.000 0.272 238 V C -0.355 175.501 176.094 -0.396 0.000 1.043 238 V CA -0.545 61.506 62.300 -0.416 0.000 0.915 238 V CB 0.032 31.392 31.823 -0.772 0.000 0.988 238 V HN 0.091 nan 8.190 nan 0.000 0.466 239 Y N 2.720 122.816 120.300 -0.341 0.000 2.304 239 Y HA 0.588 5.246 4.550 0.180 0.000 0.327 239 Y C 0.598 176.045 175.900 -0.756 0.000 1.209 239 Y CA -0.031 57.785 58.100 -0.473 0.000 1.299 239 Y CB 1.272 39.462 38.460 -0.449 0.000 1.249 239 Y HN 0.691 nan 8.280 nan 0.000 0.519 240 A N 1.527 124.082 122.820 -0.441 0.000 2.371 240 A HA 0.712 5.142 4.320 0.184 0.000 0.311 240 A C -0.156 177.251 177.584 -0.295 0.000 1.068 240 A CA -0.369 51.406 52.037 -0.436 0.000 0.744 240 A CB 0.693 19.566 19.000 -0.212 0.000 1.239 240 A HN 0.863 nan 8.150 nan 0.000 0.435 241 G N 0.369 109.046 108.800 -0.205 0.000 2.400 241 G HA2 0.562 4.632 3.960 0.184 0.000 0.301 241 G HA3 0.562 4.632 3.960 0.184 0.000 0.301 241 G C -0.722 174.262 174.900 0.140 0.000 1.154 241 G CA -0.336 44.837 45.100 0.120 0.000 0.852 241 G HN 0.856 nan 8.290 nan 0.000 0.511 242 I N 1.197 121.864 120.570 0.161 0.000 2.656 242 I HA 0.386 4.667 4.170 0.184 0.000 0.292 242 I C -0.801 175.394 176.117 0.130 0.000 1.144 242 I CA -1.096 60.304 61.300 0.167 0.000 1.038 242 I CB 2.194 40.303 38.000 0.182 0.000 1.244 242 I HN 0.307 nan 8.210 nan 0.000 0.420 243 I N 7.361 127.996 120.570 0.108 0.000 2.291 243 I HA 0.327 4.608 4.170 0.184 0.000 0.290 243 I C 0.543 176.690 176.117 0.050 0.000 1.050 243 I CA -0.250 61.069 61.300 0.031 0.000 1.245 243 I CB 1.405 39.334 38.000 -0.119 0.000 1.405 243 I HN 0.619 nan 8.210 nan 0.000 0.478 244 A N 5.150 127.998 122.820 0.048 0.000 3.157 244 A HA 0.211 4.641 4.320 0.184 0.000 0.276 244 A C 0.654 178.274 177.584 0.061 0.000 1.524 244 A CA -0.488 51.602 52.037 0.089 0.000 1.236 244 A CB -0.578 18.479 19.000 0.094 0.000 1.173 244 A HN 0.774 nan 8.150 nan 0.000 0.595 245 D N -0.841 119.537 120.400 -0.037 0.000 2.407 245 D HA 0.229 4.979 4.640 0.184 0.000 0.208 245 D C 1.181 177.165 176.300 -0.527 0.000 1.083 245 D CA 0.796 54.708 54.000 -0.146 0.000 0.844 245 D CB -0.048 40.756 40.800 0.008 0.000 0.967 245 D HN 0.823 nan 8.370 nan 0.000 0.506 246 G N 0.072 108.466 108.800 -0.678 0.000 2.241 246 G HA2 -0.343 3.728 3.960 0.184 0.000 0.244 246 G HA3 -0.343 3.728 3.960 0.184 0.000 0.244 246 G C 0.667 175.067 174.900 -0.834 0.000 0.998 246 G CA 0.412 44.806 45.100 -1.176 0.000 0.621 246 G HN 0.324 nan 8.290 nan 0.000 0.519 247 F N -0.436 119.379 119.950 -0.224 0.000 2.453 247 F HA 0.343 4.985 4.527 0.191 0.000 0.284 247 F C 2.322 177.973 175.800 -0.248 0.000 1.065 247 F CA 1.092 58.960 58.000 -0.220 0.000 1.411 247 F CB -0.742 38.138 39.000 -0.200 0.000 1.131 247 F HN 0.172 nan 8.300 nan 0.000 0.582 248 H N -0.277 118.807 119.070 0.023 0.000 2.353 248 H HA 0.095 4.761 4.556 0.183 0.000 0.300 248 H C -0.194 175.099 175.328 -0.059 0.000 1.090 248 H CA 1.339 57.383 56.048 -0.007 0.000 1.327 248 H CB -0.032 29.733 29.762 0.005 0.000 1.383 248 H HN -0.086 nan 8.280 nan 0.000 0.508 249 V N 0.909 120.809 119.914 -0.024 0.000 2.668 249 V HA 0.047 4.277 4.120 0.184 0.000 0.304 249 V C -0.614 175.325 176.094 -0.259 0.000 1.071 249 V CA -1.269 60.961 62.300 -0.117 0.000 0.894 249 V CB 2.207 34.029 31.823 -0.002 0.000 1.008 249 V HN 0.260 nan 8.190 nan 0.000 0.425 250 D N 2.779 123.014 120.400 -0.276 0.000 2.493 250 D HA -0.034 4.717 4.640 0.184 0.000 0.240 250 D C 0.628 176.810 176.300 -0.196 0.000 1.142 250 D CA 0.396 54.231 54.000 -0.274 0.000 0.872 250 D CB 0.856 41.539 40.800 -0.195 0.000 1.173 250 D HN 0.504 nan 8.370 nan 0.000 0.467 251 Y N 2.609 122.852 120.300 -0.094 0.000 2.241 251 Y HA -0.214 4.456 4.550 0.199 0.000 0.286 251 Y C 2.423 178.303 175.900 -0.033 0.000 1.166 251 Y CA 1.322 59.385 58.100 -0.061 0.000 1.203 251 Y CB -0.794 37.632 38.460 -0.056 0.000 0.977 251 Y HN 0.583 nan 8.280 nan 0.000 0.529 252 A N -0.002 122.883 122.820 0.107 0.000 2.015 252 A HA -0.170 4.260 4.320 0.184 0.000 0.219 252 A C 2.043 179.655 177.584 0.047 0.000 1.163 252 A CA 1.601 53.677 52.037 0.065 0.000 0.646 252 A CB -0.517 18.504 19.000 0.034 0.000 0.806 252 A HN 0.400 nan 8.150 nan 0.000 0.448 253 N N -0.002 118.693 118.700 -0.008 0.000 2.331 253 N HA -0.004 4.847 4.740 0.184 0.000 0.180 253 N C 1.487 177.082 175.510 0.142 0.000 1.019 253 N CA 1.058 54.098 53.050 -0.017 0.000 0.881 253 N CB -0.286 37.981 38.487 -0.367 0.000 0.972 253 N HN 0.591 nan 8.380 nan 0.000 0.435 254 I N 0.357 121.007 120.570 0.132 0.000 2.333 254 I HA -0.127 4.153 4.170 0.184 0.000 0.246 254 I C 2.526 178.747 176.117 0.173 0.000 1.106 254 I CA 0.469 61.884 61.300 0.191 0.000 1.411 254 I CB -0.126 37.986 38.000 0.186 0.000 1.082 254 I HN 0.031 nan 8.210 nan 0.000 0.420 255 R N 1.717 122.295 120.500 0.130 0.000 2.094 255 R HA -0.198 4.253 4.340 0.184 0.000 0.239 255 R C 2.322 178.693 176.300 0.119 0.000 1.137 255 R CA 1.927 58.092 56.100 0.107 0.000 0.943 255 R CB -0.335 30.008 30.300 0.072 0.000 0.850 255 R HN 0.248 nan 8.270 nan 0.000 0.433 256 I N 0.586 121.216 120.570 0.101 0.000 2.226 256 I HA -0.248 4.033 4.170 0.184 0.000 0.245 256 I C 2.497 178.639 176.117 0.041 0.000 1.100 256 I CA 1.349 62.685 61.300 0.060 0.000 1.374 256 I CB -0.319 37.724 38.000 0.071 0.000 1.057 256 I HN 0.362 nan 8.210 nan 0.000 0.413 257 A N -0.563 122.351 122.820 0.158 0.000 2.015 257 A HA -0.251 4.180 4.320 0.184 0.000 0.219 257 A C 2.301 179.945 177.584 0.099 0.000 1.163 257 A CA 1.395 53.535 52.037 0.172 0.000 0.646 257 A CB -0.923 18.308 19.000 0.385 0.000 0.806 257 A HN 0.515 nan 8.150 nan 0.000 0.448 258 H N 0.099 119.197 119.070 0.047 0.000 2.363 258 H HA -0.053 4.622 4.556 0.199 0.000 0.301 258 H C 1.393 176.712 175.328 -0.015 0.000 1.074 258 H CA 1.504 57.569 56.048 0.029 0.000 1.354 258 H CB 0.108 29.901 29.762 0.051 0.000 1.397 258 H HN 0.263 nan 8.280 nan 0.000 0.516 259 K N 0.660 121.046 120.400 -0.023 0.000 2.152 259 K HA -0.103 4.328 4.320 0.184 0.000 0.206 259 K C 2.311 178.808 176.600 -0.171 0.000 1.048 259 K CA 0.865 57.096 56.287 -0.093 0.000 0.933 259 K CB -0.170 32.306 32.500 -0.041 0.000 0.721 259 K HN 0.452 nan 8.250 nan 0.000 0.447 260 I N 0.665 121.111 120.570 -0.206 0.000 2.400 260 I HA -0.147 4.133 4.170 0.184 0.000 0.248 260 I C 1.920 177.908 176.117 -0.215 0.000 1.109 260 I CA 0.859 62.007 61.300 -0.252 0.000 1.425 260 I CB 0.019 37.741 38.000 -0.462 0.000 1.094 260 I HN -0.035 nan 8.210 nan 0.000 0.425 261 K N 0.840 121.119 120.400 -0.202 0.000 2.334 261 K HA 0.235 4.666 4.320 0.184 0.000 0.195 261 K C 1.375 177.800 176.600 -0.291 0.000 1.045 261 K CA 0.764 56.931 56.287 -0.201 0.000 1.004 261 K CB -0.170 32.261 32.500 -0.116 0.000 0.837 261 K HN 0.345 nan 8.250 nan 0.000 0.510 262 G N 2.651 111.208 108.800 -0.404 0.000 2.690 262 G HA2 -0.427 3.644 3.960 0.184 0.000 0.334 262 G HA3 -0.427 3.644 3.960 0.184 0.000 0.334 262 G C 0.946 175.607 174.900 -0.397 0.000 1.250 262 G CA 0.949 45.754 45.100 -0.491 0.000 0.994 262 G HN 0.376 nan 8.290 nan 0.000 0.549 263 E N 0.493 120.393 120.200 -0.501 0.000 2.284 263 E HA -0.175 4.285 4.350 0.184 0.000 0.200 263 E C 2.186 178.257 176.600 -0.882 0.000 1.008 263 E CA 1.256 57.035 56.400 -1.035 0.000 0.829 263 E CB -0.106 29.222 29.700 -0.620 0.000 0.744 263 E HN 0.304 nan 8.360 nan 0.000 0.491 264 K N 0.132 120.204 120.400 -0.547 0.000 2.426 264 K HA 0.118 4.549 4.320 0.184 0.000 0.193 264 K C 0.718 177.232 176.600 -0.143 0.000 1.028 264 K CA 0.071 56.054 56.287 -0.506 0.000 1.047 264 K CB 0.109 32.255 32.500 -0.589 0.000 0.821 264 K HN 0.152 nan 8.250 nan 0.000 0.513 265 L N 1.877 123.091 121.223 -0.015 0.000 2.265 265 L HA 0.196 4.647 4.340 0.184 0.000 0.288 265 L C -0.774 176.257 176.870 0.268 0.000 1.058 265 L CA -0.483 54.434 54.840 0.130 0.000 0.809 265 L CB 1.139 43.331 42.059 0.222 0.000 1.179 265 L HN -0.265 nan 8.230 nan 0.000 0.429 266 V N 5.403 125.449 119.914 0.220 0.000 2.459 266 V HA 0.290 4.520 4.120 0.184 0.000 0.295 266 V C -0.033 176.181 176.094 0.199 0.000 1.029 266 V CA -0.886 61.577 62.300 0.271 0.000 0.874 266 V CB 2.030 34.044 31.823 0.318 0.000 0.985 266 V HN 0.425 nan 8.190 nan 0.000 0.438 267 L N 5.216 126.530 121.223 0.151 0.000 2.361 267 L HA 0.417 4.868 4.340 0.184 0.000 0.278 267 L C 0.041 176.968 176.870 0.095 0.000 1.113 267 L CA 0.552 55.442 54.840 0.084 0.000 0.849 267 L CB 1.051 43.104 42.059 -0.011 0.000 1.155 267 L HN 0.439 nan 8.230 nan 0.000 0.452 268 V N 2.936 122.910 119.914 0.101 0.000 2.914 268 V HA 0.448 4.678 4.120 0.184 0.000 0.314 268 V C 0.944 177.074 176.094 0.059 0.000 1.084 268 V CA 0.103 62.471 62.300 0.112 0.000 0.963 268 V CB 2.331 34.265 31.823 0.184 0.000 1.025 268 V HN 0.963 nan 8.190 nan 0.000 0.432 269 T N -0.771 113.812 114.554 0.048 0.000 2.983 269 T HA 0.028 4.489 4.350 0.184 0.000 0.250 269 T C 0.863 175.561 174.700 -0.004 0.000 1.037 269 T CA 1.040 63.145 62.100 0.010 0.000 1.142 269 T CB -0.223 68.644 68.868 -0.001 0.000 0.876 269 T HN 0.713 nan 8.240 nan 0.000 0.455 270 D N 1.574 121.995 120.400 0.035 0.000 2.708 270 D HA -0.125 4.626 4.640 0.184 0.000 0.236 270 D C 0.073 176.378 176.300 0.007 0.000 1.146 270 D CA 0.600 54.622 54.000 0.037 0.000 0.662 270 D CB -1.406 39.415 40.800 0.035 0.000 1.059 270 D HN 0.930 nan 8.370 nan 0.000 0.428 271 A N -0.104 122.719 122.820 0.005 0.000 2.332 271 A HA 0.681 5.112 4.320 0.184 0.000 0.258 271 A C 0.985 178.569 177.584 -0.001 0.000 1.087 271 A CA 0.449 52.485 52.037 -0.002 0.000 0.802 271 A CB 0.790 19.777 19.000 -0.022 0.000 1.042 271 A HN 0.516 nan 8.150 nan 0.000 0.489 272 T N -2.690 111.865 114.554 0.002 0.000 2.858 272 T HA 0.624 5.084 4.350 0.184 0.000 0.285 272 T C 1.307 176.001 174.700 -0.011 0.000 1.052 272 T CA 0.011 62.110 62.100 -0.001 0.000 1.009 272 T CB 0.977 69.851 68.868 0.009 0.000 1.241 272 T HN 1.643 nan 8.240 nan 0.000 0.542 273 A N 1.383 124.197 122.820 -0.011 0.000 1.935 273 A HA -0.117 4.313 4.320 0.184 0.000 0.224 273 A C 0.034 177.608 177.584 -0.017 0.000 1.324 273 A CA 2.376 54.404 52.037 -0.015 0.000 0.686 273 A CB -2.329 16.665 19.000 -0.010 0.000 0.837 273 A HN 0.820 nan 8.150 nan 0.000 0.481 274 P HA 0.076 nan 4.420 nan 0.000 0.226 274 P C 0.536 177.832 177.300 -0.007 0.000 1.153 274 P CA 1.090 64.186 63.100 -0.007 0.000 0.777 274 P CB -0.529 31.170 31.700 -0.002 0.000 0.794 275 A N 0.863 123.677 122.820 -0.010 0.000 2.537 275 A HA 0.388 4.818 4.320 0.184 0.000 0.260 275 A C 1.491 179.056 177.584 -0.031 0.000 1.082 275 A CA 0.564 52.591 52.037 -0.016 0.000 0.765 275 A CB -1.420 17.565 19.000 -0.024 0.000 1.019 275 A HN 0.330 nan 8.150 nan 0.000 0.507 276 G N 1.261 110.047 108.800 -0.023 0.000 2.283 276 G HA2 0.137 4.207 3.960 0.184 0.000 0.280 276 G HA3 0.137 4.207 3.960 0.184 0.000 0.280 276 G C 0.433 175.315 174.900 -0.030 0.000 1.029 276 G CA 0.705 45.787 45.100 -0.030 0.000 0.840 276 G HN 2.105 nan 8.290 nan 0.000 0.505 277 A N -0.715 122.092 122.820 -0.021 0.000 2.306 277 A HA 0.783 5.213 4.320 0.184 0.000 0.330 277 A C 1.391 178.968 177.584 -0.011 0.000 1.146 277 A CA 0.423 52.450 52.037 -0.018 0.000 0.827 277 A CB 0.663 19.653 19.000 -0.016 0.000 1.178 277 A HN 0.162 nan 8.150 nan 0.000 0.490 278 E N -0.230 119.964 120.200 -0.011 0.000 2.095 278 E HA -0.225 4.235 4.350 0.184 0.000 0.212 278 E C 0.658 177.255 176.600 -0.004 0.000 1.044 278 E CA 2.434 58.830 56.400 -0.006 0.000 0.857 278 E CB -0.480 29.216 29.700 -0.006 0.000 0.764 278 E HN 0.801 nan 8.360 nan 0.000 0.462 304 G N -0.495 108.284 108.800 -0.034 0.000 4.794 304 G HA2 0.257 4.327 3.960 0.184 0.000 0.275 304 G HA3 0.257 4.327 3.960 0.184 0.000 0.275 304 G C 0.454 175.382 174.900 0.047 0.000 1.648 304 G CA 0.124 45.221 45.100 -0.005 0.000 1.154 304 G HN 1.887 nan 8.290 nan 0.000 0.680 305 G N -1.286 107.571 108.800 0.094 0.000 2.317 305 G HA2 0.668 4.738 3.960 0.184 0.000 0.293 305 G HA3 0.668 4.738 3.960 0.184 0.000 0.293 305 G C -0.418 174.625 174.900 0.238 0.000 1.287 305 G CA 0.943 46.146 45.100 0.172 0.000 0.850 305 G HN 2.103 nan 8.290 nan 0.000 0.515 306 S N -1.180 114.631 115.700 0.184 0.000 2.608 306 S HA 0.715 5.295 4.470 0.184 0.000 0.291 306 S C 0.678 175.339 174.600 0.103 0.000 1.146 306 S CA 0.569 58.886 58.200 0.196 0.000 1.043 306 S CB 1.836 65.070 63.200 0.056 0.000 1.037 306 S HN 2.120 nan 8.310 nan 0.000 0.520 307 A N 2.341 125.230 122.820 0.116 0.000 2.574 307 A HA 0.451 4.881 4.320 0.184 0.000 0.283 307 A C 0.047 177.667 177.584 0.059 0.000 1.270 307 A CA -0.430 51.648 52.037 0.068 0.000 0.945 307 A CB -0.462 18.579 19.000 0.067 0.000 1.127 307 A HN 0.793 nan 8.150 nan 0.000 0.522 308 L N 1.677 122.934 121.223 0.057 0.000 2.439 308 L HA 0.493 4.943 4.340 0.184 0.000 0.269 308 L C 0.664 177.532 176.870 -0.003 0.000 1.179 308 L CA 0.806 55.663 54.840 0.028 0.000 0.828 308 L CB 1.031 43.102 42.059 0.020 0.000 1.106 308 L HN 0.382 nan 8.230 nan 0.000 0.467 309 T N 1.335 115.878 114.554 -0.018 0.000 2.950 309 T HA 0.321 4.781 4.350 0.184 0.000 0.288 309 T C 1.171 175.836 174.700 -0.058 0.000 1.035 309 T CA -0.907 61.177 62.100 -0.027 0.000 1.028 309 T CB 1.089 69.950 68.868 -0.012 0.000 1.109 309 T HN 0.526 nan 8.240 nan 0.000 0.514 310 M N 0.745 120.320 119.600 -0.042 0.000 2.108 310 M HA -0.017 4.573 4.480 0.184 0.000 0.261 310 M C 2.125 178.205 176.300 -0.368 0.000 1.066 310 M CA 1.337 56.547 55.300 -0.151 0.000 1.107 310 M CB -1.484 31.110 32.600 -0.010 0.000 1.356 310 M HN 0.788 nan 8.290 nan 0.000 0.406 311 I N 0.787 121.243 120.570 -0.191 0.000 2.286 311 I HA -0.240 4.040 4.170 0.184 0.000 0.248 311 I C 2.042 178.008 176.117 -0.252 0.000 1.115 311 I CA 1.704 62.877 61.300 -0.213 0.000 1.392 311 I CB -0.255 37.779 38.000 0.058 0.000 1.065 311 I HN 0.351 nan 8.210 nan 0.000 0.418 312 E N 0.310 120.405 120.200 -0.176 0.000 2.152 312 E HA -0.129 4.331 4.350 0.184 0.000 0.192 312 E C 2.245 178.708 176.600 -0.227 0.000 0.983 312 E CA 0.971 57.261 56.400 -0.183 0.000 0.818 312 E CB -0.298 29.346 29.700 -0.094 0.000 0.758 312 E HN 0.620 nan 8.360 nan 0.000 0.467 313 A N 1.047 123.738 122.820 -0.215 0.000 1.898 313 A HA -0.124 4.306 4.320 0.184 0.000 0.216 313 A C 2.490 179.913 177.584 -0.268 0.000 1.181 313 A CA 0.982 52.905 52.037 -0.191 0.000 0.620 313 A CB -0.582 18.324 19.000 -0.157 0.000 0.819 313 A HN 0.101 nan 8.150 nan 0.000 0.442 314 V N 0.166 119.843 119.914 -0.393 0.000 2.295 314 V HA -0.330 3.900 4.120 0.184 0.000 0.246 314 V C 2.757 178.560 176.094 -0.486 0.000 1.049 314 V CA 2.397 64.444 62.300 -0.422 0.000 1.024 314 V CB -0.837 30.671 31.823 -0.524 0.000 0.648 314 V HN 0.819 nan 8.190 nan 0.000 0.447 315 Q N 0.198 119.582 119.800 -0.694 0.000 2.046 315 Q HA -0.238 4.213 4.340 0.184 0.000 0.200 315 Q C 2.147 177.787 176.000 -0.600 0.000 0.975 315 Q CA 2.012 57.165 55.803 -1.083 0.000 0.836 315 Q CB -0.170 27.838 28.738 -1.216 0.000 0.896 315 Q HN 0.630 nan 8.270 nan 0.000 0.428 316 N N -0.078 118.402 118.700 -0.368 0.000 2.137 316 N HA -0.139 4.711 4.740 0.184 0.000 0.190 316 N C 1.689 177.012 175.510 -0.311 0.000 1.017 316 N CA 1.983 54.896 53.050 -0.228 0.000 0.859 316 N CB -0.668 37.773 38.487 -0.076 0.000 1.002 316 N HN 0.296 nan 8.380 nan 0.000 0.428 317 T N 0.548 114.942 114.554 -0.266 0.000 2.857 317 T HA 0.003 4.464 4.350 0.184 0.000 0.266 317 T C 2.140 176.697 174.700 -0.239 0.000 1.048 317 T CA 0.606 62.574 62.100 -0.219 0.000 1.139 317 T CB -0.152 68.609 68.868 -0.178 0.000 0.874 317 T HN -0.026 nan 8.240 nan 0.000 0.455 318 V N 1.824 121.578 119.914 -0.266 0.000 2.270 318 V HA -0.104 4.127 4.120 0.184 0.000 0.245 318 V C 2.571 178.507 176.094 -0.264 0.000 1.043 318 V CA 1.520 63.693 62.300 -0.212 0.000 1.014 318 V CB -0.431 31.309 31.823 -0.137 0.000 0.645 318 V HN 0.500 nan 8.190 nan 0.000 0.447 319 E N -0.708 119.251 120.200 -0.403 0.000 2.152 319 E HA -0.150 4.310 4.350 0.184 0.000 0.192 319 E C 1.855 178.028 176.600 -0.713 0.000 0.983 319 E CA 1.451 57.520 56.400 -0.551 0.000 0.818 319 E CB -0.038 29.220 29.700 -0.736 0.000 0.758 319 E HN 0.777 nan 8.360 nan 0.000 0.467 320 H N -1.058 117.759 119.070 -0.421 0.000 2.657 320 H HA 0.129 4.803 4.556 0.196 0.000 0.262 320 H C 2.003 177.074 175.328 -0.428 0.000 0.965 320 H CA 0.128 55.848 56.048 -0.546 0.000 1.184 320 H CB 0.699 29.771 29.762 -1.150 0.000 1.443 320 H HN -0.132 nan 8.280 nan 0.000 0.462 321 V N -0.159 119.590 119.914 -0.274 0.000 2.719 321 V HA 0.069 4.299 4.120 0.184 0.000 0.252 321 V C 1.676 177.716 176.094 -0.090 0.000 1.065 321 V CA 1.375 63.604 62.300 -0.119 0.000 1.086 321 V CB -0.449 31.326 31.823 -0.080 0.000 0.700 321 V HN 0.797 nan 8.190 nan 0.000 0.467 322 G N 0.598 109.320 108.800 -0.129 0.000 2.149 322 G HA2 -0.233 3.837 3.960 0.184 0.000 0.235 322 G HA3 -0.233 3.837 3.960 0.184 0.000 0.235 322 G C -0.089 174.765 174.900 -0.078 0.000 1.018 322 G CA 0.112 45.157 45.100 -0.092 0.000 0.728 322 G HN 0.459 nan 8.290 nan 0.000 0.508 323 I N 1.106 121.606 120.570 -0.116 0.000 2.428 323 I HA 0.583 4.863 4.170 0.184 0.000 0.296 323 I C 1.196 177.266 176.117 -0.079 0.000 0.985 323 I CA -0.481 60.742 61.300 -0.129 0.000 1.260 323 I CB 1.593 39.436 38.000 -0.263 0.000 1.389 323 I HN 0.345 nan 8.210 nan 0.000 0.484 324 A N 4.927 127.729 122.820 -0.029 0.000 2.531 324 A HA 0.020 4.450 4.320 0.184 0.000 0.236 324 A C 0.985 178.581 177.584 0.020 0.000 1.062 324 A CA -0.243 51.805 52.037 0.018 0.000 0.760 324 A CB 0.212 19.246 19.000 0.056 0.000 0.995 324 A HN 0.790 nan 8.150 nan 0.000 0.501 325 L N 1.660 122.917 121.223 0.056 0.000 2.013 325 L HA -0.203 4.247 4.340 0.184 0.000 0.212 325 L C 2.200 179.070 176.870 0.001 0.000 1.073 325 L CA 3.005 57.867 54.840 0.037 0.000 0.753 325 L CB -0.921 41.170 42.059 0.054 0.000 0.890 325 L HN 0.925 nan 8.230 nan 0.000 0.432 326 D N -1.331 119.147 120.400 0.130 0.000 2.178 326 D HA -0.265 4.485 4.640 0.184 0.000 0.201 326 D C 1.901 178.252 176.300 0.085 0.000 0.980 326 D CA 1.482 55.600 54.000 0.197 0.000 0.842 326 D CB -0.252 40.733 40.800 0.308 0.000 0.948 326 D HN 0.540 nan 8.370 nan 0.000 0.472 327 E N 1.042 121.277 120.200 0.059 0.000 2.046 327 E HA 0.035 4.495 4.350 0.184 0.000 0.190 327 E C 2.168 178.742 176.600 -0.043 0.000 0.982 327 E CA 1.685 58.113 56.400 0.047 0.000 0.800 327 E CB -0.589 29.166 29.700 0.092 0.000 0.756 327 E HN 0.245 nan 8.360 nan 0.000 0.449 328 A N 0.919 123.691 122.820 -0.081 0.000 1.903 328 A HA -0.220 4.211 4.320 0.184 0.000 0.219 328 A C 2.340 179.837 177.584 -0.145 0.000 1.191 328 A CA 1.821 53.781 52.037 -0.128 0.000 0.638 328 A CB -1.015 17.898 19.000 -0.145 0.000 0.823 328 A HN 0.365 nan 8.150 nan 0.000 0.451 329 L N -1.377 119.781 121.223 -0.107 0.000 2.042 329 L HA -0.221 4.229 4.340 0.184 0.000 0.210 329 L C 2.856 179.664 176.870 -0.104 0.000 1.076 329 L CA 1.717 56.517 54.840 -0.065 0.000 0.749 329 L CB -0.474 41.595 42.059 0.016 0.000 0.893 329 L HN 0.362 nan 8.230 nan 0.000 0.432 330 R N -0.477 119.898 120.500 -0.208 0.000 2.152 330 R HA -0.133 4.318 4.340 0.184 0.000 0.232 330 R C 2.191 178.034 176.300 -0.761 0.000 1.117 330 R CA 1.257 57.046 56.100 -0.518 0.000 0.981 330 R CB -0.249 29.592 30.300 -0.766 0.000 0.870 330 R HN 0.380 nan 8.270 nan 0.000 0.451 331 M N -0.830 118.519 119.600 -0.419 0.000 2.557 331 M HA -0.011 4.579 4.480 0.184 0.000 0.259 331 M C 1.586 177.881 176.300 -0.008 0.000 1.086 331 M CA 0.959 56.205 55.300 -0.091 0.000 1.096 331 M CB 0.449 33.098 32.600 0.081 0.000 1.424 331 M HN 0.119 nan 8.290 nan 0.000 0.488 332 A N -0.796 121.975 122.820 -0.081 0.000 2.470 332 A HA 0.219 4.649 4.320 0.184 0.000 0.251 332 A C 1.439 179.085 177.584 0.105 0.000 1.245 332 A CA 0.577 52.595 52.037 -0.032 0.000 0.932 332 A CB -0.207 18.633 19.000 -0.266 0.000 1.037 332 A HN 0.451 nan 8.150 nan 0.000 0.522 333 T N -4.085 110.508 114.554 0.065 0.000 3.444 333 T HA 0.196 4.656 4.350 0.184 0.000 0.171 333 T C 1.605 176.350 174.700 0.076 0.000 0.918 333 T CA 0.472 62.639 62.100 0.111 0.000 0.974 333 T CB -0.644 68.304 68.868 0.132 0.000 1.239 333 T HN -0.021 nan 8.240 nan 0.000 0.300 334 L N 0.111 121.343 121.223 0.015 0.000 2.017 334 L HA -0.047 4.404 4.340 0.184 0.000 0.208 334 L C 2.699 179.725 176.870 0.259 0.000 1.073 334 L CA 2.082 56.978 54.840 0.093 0.000 0.745 334 L CB -0.525 41.567 42.059 0.055 0.000 0.894 334 L HN 0.328 nan 8.230 nan 0.000 0.432 335 Y N 0.221 120.606 120.300 0.141 0.000 2.114 335 Y HA -0.103 4.564 4.550 0.196 0.000 0.284 335 Y C -0.075 175.886 175.900 0.101 0.000 1.143 335 Y CA 0.245 58.457 58.100 0.187 0.000 1.135 335 Y CB -2.622 35.974 38.460 0.226 0.000 0.980 335 Y HN 0.277 nan 8.280 nan 0.000 0.499 336 P HA -0.144 nan 4.420 nan 0.000 0.215 336 P C 1.592 178.915 177.300 0.037 0.000 1.153 336 P CA 2.385 65.560 63.100 0.125 0.000 0.853 336 P CB -0.171 31.608 31.700 0.131 0.000 0.788 337 A N 0.052 122.915 122.820 0.072 0.000 1.883 337 A HA -0.240 4.190 4.320 0.184 0.000 0.217 337 A C 2.254 179.848 177.584 0.017 0.000 1.186 337 A CA 2.062 54.125 52.037 0.043 0.000 0.624 337 A CB -1.264 17.776 19.000 0.068 0.000 0.822 337 A HN 0.102 nan 8.150 nan 0.000 0.444 338 K N -0.567 119.866 120.400 0.056 0.000 2.097 338 K HA -0.052 4.379 4.320 0.184 0.000 0.206 338 K C 2.210 178.725 176.600 -0.143 0.000 1.049 338 K CA 1.056 57.370 56.287 0.044 0.000 0.933 338 K CB -0.279 32.337 32.500 0.194 0.000 0.717 338 K HN 0.465 nan 8.250 nan 0.000 0.442 339 A N 1.320 123.888 122.820 -0.419 0.000 1.902 339 A HA -0.125 4.305 4.320 0.184 0.000 0.217 339 A C 1.983 179.406 177.584 -0.269 0.000 1.181 339 A CA 1.585 53.199 52.037 -0.706 0.000 0.623 339 A CB -0.610 17.983 19.000 -0.677 0.000 0.818 339 A HN 0.478 nan 8.150 nan 0.000 0.443 340 I N -4.425 116.038 120.570 -0.179 0.000 3.883 340 I HA 0.454 4.734 4.170 0.184 0.000 0.326 340 I C 1.097 177.167 176.117 -0.078 0.000 1.283 340 I CA 0.482 61.700 61.300 -0.136 0.000 1.161 340 I CB -0.282 37.632 38.000 -0.145 0.000 1.012 340 I HN 0.367 nan 8.210 nan 0.000 0.421 341 G N 2.686 111.453 108.800 -0.055 0.000 2.256 341 G HA2 -0.212 3.858 3.960 0.184 0.000 0.272 341 G HA3 -0.212 3.858 3.960 0.184 0.000 0.272 341 G C 0.402 175.296 174.900 -0.011 0.000 1.076 341 G CA 0.292 45.381 45.100 -0.018 0.000 0.882 341 G HN 0.900 nan 8.290 nan 0.000 0.497 342 V N -2.191 117.719 119.914 -0.007 0.000 3.085 342 V HA 0.342 4.572 4.120 0.184 0.000 0.345 342 V C 1.419 177.526 176.094 0.022 0.000 1.397 342 V CA 0.861 63.163 62.300 0.003 0.000 1.165 342 V CB 0.419 32.240 31.823 -0.004 0.000 1.153 342 V HN 0.376 nan 8.190 nan 0.000 0.495 343 D N 0.428 120.847 120.400 0.032 0.000 2.317 343 D HA -0.144 4.606 4.640 0.184 0.000 0.211 343 D C 1.374 177.701 176.300 0.045 0.000 0.966 343 D CA 0.606 54.636 54.000 0.050 0.000 0.876 343 D CB 0.276 41.119 40.800 0.071 0.000 0.927 343 D HN 0.593 nan 8.370 nan 0.000 0.519 344 E N 0.114 120.334 120.200 0.034 0.000 2.502 344 E HA -0.014 4.447 4.350 0.184 0.000 0.194 344 E C 1.102 177.718 176.600 0.026 0.000 1.062 344 E CA 0.421 56.839 56.400 0.030 0.000 0.867 344 E CB 0.168 29.883 29.700 0.025 0.000 0.888 344 E HN 0.493 nan 8.360 nan 0.000 0.510 345 K N -1.766 118.650 120.400 0.026 0.000 2.598 345 K HA 0.238 4.668 4.320 0.184 0.000 0.214 345 K C 0.140 176.757 176.600 0.029 0.000 1.575 345 K CA -0.139 56.162 56.287 0.024 0.000 1.042 345 K CB 0.799 33.309 32.500 0.017 0.000 1.338 345 K HN -0.130 nan 8.250 nan 0.000 0.590 346 L N -0.087 121.157 121.223 0.034 0.000 2.333 346 L HA 0.665 5.115 4.340 0.184 0.000 0.263 346 L C 0.545 177.447 176.870 0.054 0.000 1.014 346 L CA -0.339 54.526 54.840 0.042 0.000 0.820 346 L CB 2.172 44.256 42.059 0.041 0.000 1.352 346 L HN 0.394 nan 8.230 nan 0.000 0.421 347 G N 0.593 109.429 108.800 0.061 0.000 2.232 347 G HA2 -0.175 3.896 3.960 0.184 0.000 0.226 347 G HA3 -0.175 3.896 3.960 0.184 0.000 0.226 347 G C 0.190 175.132 174.900 0.071 0.000 0.996 347 G CA -0.387 44.757 45.100 0.073 0.000 0.626 347 G HN 0.487 nan 8.290 nan 0.000 0.509 348 R N -0.517 120.020 120.500 0.063 0.000 2.854 348 R HA 0.691 5.141 4.340 0.184 0.000 0.271 348 R C -0.345 175.986 176.300 0.052 0.000 0.996 348 R CA -1.011 55.125 56.100 0.061 0.000 0.961 348 R CB 1.461 31.795 30.300 0.057 0.000 1.182 348 R HN 0.155 nan 8.270 nan 0.000 0.479 349 I N 3.195 123.795 120.570 0.051 0.000 2.276 349 I HA 0.197 4.478 4.170 0.184 0.000 0.290 349 I C -0.061 176.072 176.117 0.026 0.000 1.109 349 I CA -0.005 61.318 61.300 0.038 0.000 1.229 349 I CB 0.058 38.083 38.000 0.041 0.000 1.452 349 I HN 0.457 nan 8.210 nan 0.000 0.497 350 K N 5.310 125.724 120.400 0.023 0.000 2.575 350 K HA 0.366 4.796 4.320 0.184 0.000 0.279 350 K C -0.867 175.740 176.600 0.012 0.000 0.969 350 K CA -1.105 55.192 56.287 0.017 0.000 0.868 350 K CB 1.691 34.204 32.500 0.021 0.000 1.457 350 K HN 0.149 nan 8.250 nan 0.000 0.426 351 K N 0.787 121.193 120.400 0.008 0.000 2.476 351 K HA -0.095 4.336 4.320 0.184 0.000 0.273 351 K C 0.678 177.281 176.600 0.006 0.000 1.056 351 K CA 2.312 58.601 56.287 0.004 0.000 1.150 351 K CB -0.556 31.948 32.500 0.005 0.000 0.838 351 K HN 0.887 nan 8.250 nan 0.000 0.486 352 G N 3.326 112.128 108.800 0.003 0.000 2.345 352 G HA2 -0.275 3.795 3.960 0.184 0.000 0.218 352 G HA3 -0.275 3.795 3.960 0.184 0.000 0.218 352 G C 0.319 175.224 174.900 0.008 0.000 1.058 352 G CA 0.099 45.202 45.100 0.005 0.000 0.632 352 G HN 0.555 nan 8.290 nan 0.000 0.508 353 M N 0.786 120.393 119.600 0.011 0.000 2.157 353 M HA 0.460 5.051 4.480 0.184 0.000 0.304 353 M C 0.635 176.944 176.300 0.015 0.000 1.171 353 M CA -0.186 55.123 55.300 0.016 0.000 1.157 353 M CB 0.377 32.990 32.600 0.023 0.000 1.403 353 M HN 0.133 nan 8.290 nan 0.000 0.473 354 I N 1.375 121.957 120.570 0.020 0.000 2.556 354 I HA 0.023 4.304 4.170 0.184 0.000 0.284 354 I C 0.554 176.687 176.117 0.027 0.000 1.114 354 I CA 0.524 61.838 61.300 0.023 0.000 1.418 354 I CB 1.066 39.083 38.000 0.027 0.000 1.394 354 I HN 0.724 nan 8.210 nan 0.000 0.552 355 A N 6.118 128.954 122.820 0.027 0.000 3.030 355 A HA 0.196 4.627 4.320 0.184 0.000 0.273 355 A C -0.029 177.585 177.584 0.051 0.000 1.841 355 A CA -0.165 51.891 52.037 0.031 0.000 1.479 355 A CB -1.301 17.713 19.000 0.024 0.000 1.048 355 A HN 0.651 nan 8.150 nan 0.000 0.612 356 N N 1.012 119.738 118.700 0.044 0.000 2.469 356 N HA 0.603 5.453 4.740 0.184 0.000 0.253 356 N C -1.017 174.505 175.510 0.018 0.000 0.970 356 N CA -0.158 52.917 53.050 0.042 0.000 0.940 356 N CB 1.254 39.770 38.487 0.048 0.000 1.128 356 N HN 0.285 nan 8.380 nan 0.000 0.503 357 L N 0.868 122.096 121.223 0.008 0.000 2.376 357 L HA 0.614 5.065 4.340 0.184 0.000 0.258 357 L C 0.176 177.008 176.870 -0.063 0.000 1.013 357 L CA -0.496 54.340 54.840 -0.006 0.000 0.822 357 L CB 2.038 44.126 42.059 0.047 0.000 1.388 357 L HN 0.314 nan 8.230 nan 0.000 0.413 358 T N 0.890 115.388 114.554 -0.094 0.000 2.876 358 T HA 0.730 5.190 4.350 0.184 0.000 0.289 358 T C -0.933 173.796 174.700 0.049 0.000 1.014 358 T CA -0.420 61.608 62.100 -0.120 0.000 0.986 358 T CB 2.066 70.667 68.868 -0.446 0.000 1.021 358 T HN 0.219 nan 8.240 nan 0.000 0.458 359 V N 4.706 124.663 119.914 0.072 0.000 2.409 359 V HA 0.781 5.011 4.120 0.184 0.000 0.291 359 V C -0.706 175.488 176.094 0.167 0.000 1.020 359 V CA -0.905 61.443 62.300 0.079 0.000 0.848 359 V CB 0.440 32.308 31.823 0.075 0.000 0.990 359 V HN 0.869 nan 8.190 nan 0.000 0.430 360 F N 1.909 121.859 119.950 -0.000 0.000 2.613 360 F HA 0.900 5.472 4.527 0.075 0.000 0.310 360 F C -0.510 175.253 175.800 -0.061 0.000 1.085 360 F CA -1.089 56.906 58.000 -0.008 0.000 0.945 360 F CB 1.400 40.424 39.000 0.039 0.000 1.298 360 F HN 0.545 nan 8.300 nan 0.000 0.455 361 D N 0.788 121.193 120.400 0.008 0.000 2.539 361 D HA 0.305 5.055 4.640 0.184 0.000 0.276 361 D C 0.769 176.966 176.300 -0.171 0.000 1.206 361 D CA -0.675 53.252 54.000 -0.122 0.000 1.081 361 D CB 0.552 41.332 40.800 -0.034 0.000 1.142 361 D HN 0.717 nan 8.370 nan 0.000 0.595 362 R N -1.242 119.161 120.500 -0.161 0.000 2.307 362 R HA 0.147 4.598 4.340 0.184 0.000 0.199 362 R C -0.120 176.091 176.300 -0.148 0.000 1.000 362 R CA 0.592 56.570 56.100 -0.203 0.000 1.023 362 R CB -0.309 29.929 30.300 -0.103 0.000 0.908 362 R HN 0.234 nan 8.270 nan 0.000 0.473 363 D N 0.367 120.755 120.400 -0.020 0.000 2.363 363 D HA 0.115 4.866 4.640 0.184 0.000 0.214 363 D C -0.509 175.995 176.300 0.340 0.000 1.093 363 D CA -0.138 53.960 54.000 0.163 0.000 0.837 363 D CB 0.096 40.968 40.800 0.121 0.000 0.948 363 D HN 0.113 nan 8.370 nan 0.000 0.507 364 F N 0.550 120.609 119.950 0.181 0.000 3.071 364 F HA -0.255 4.248 4.527 -0.040 0.000 0.295 364 F C 0.026 175.897 175.800 0.118 0.000 0.919 364 F CA 0.053 58.154 58.000 0.167 0.000 1.050 364 F CB -2.026 36.978 39.000 0.006 0.000 1.040 364 F HN -0.042 nan 8.300 nan 0.000 0.692 365 N N 0.772 119.618 118.700 0.244 0.000 2.426 365 N HA 0.435 5.285 4.740 0.184 0.000 0.275 365 N C -0.115 175.514 175.510 0.198 0.000 1.019 365 N CA -0.399 52.755 53.050 0.175 0.000 0.941 365 N CB 1.936 40.492 38.487 0.116 0.000 1.123 365 N HN -0.017 nan 8.380 nan 0.000 0.486 366 V N 3.394 123.410 119.914 0.171 0.000 2.508 366 V HA 0.048 4.278 4.120 0.184 0.000 0.281 366 V C 1.563 177.713 176.094 0.093 0.000 1.041 366 V CA 0.245 62.642 62.300 0.161 0.000 1.016 366 V CB 0.925 32.814 31.823 0.110 0.000 0.984 366 V HN 0.551 nan 8.190 nan 0.000 0.478 367 K N 3.075 123.525 120.400 0.083 0.000 2.348 367 K HA 0.511 4.941 4.320 0.184 0.000 0.194 367 K C 0.297 176.898 176.600 0.001 0.000 1.052 367 K CA 0.758 57.073 56.287 0.046 0.000 1.004 367 K CB 1.156 33.689 32.500 0.055 0.000 0.873 367 K HN 0.787 nan 8.250 nan 0.000 0.523 368 A N 0.571 123.371 122.820 -0.034 0.000 2.549 368 A HA 0.441 4.872 4.320 0.184 0.000 0.291 368 A C -0.929 176.553 177.584 -0.170 0.000 1.034 368 A CA -0.541 51.392 52.037 -0.174 0.000 0.655 368 A CB 0.969 19.795 19.000 -0.291 0.000 1.299 368 A HN 0.064 nan 8.150 nan 0.000 0.427 369 T N -1.993 112.403 114.554 -0.263 0.000 2.883 369 T HA 0.767 5.227 4.350 0.184 0.000 0.296 369 T C -1.200 173.407 174.700 -0.154 0.000 1.117 369 T CA -0.552 61.450 62.100 -0.164 0.000 1.006 369 T CB 1.435 70.228 68.868 -0.125 0.000 1.191 369 T HN 1.593 nan 8.240 nan 0.000 0.508 370 V N 1.477 121.376 119.914 -0.025 0.000 2.483 370 V HA 0.661 4.891 4.120 0.184 0.000 0.297 370 V C -0.706 175.431 176.094 0.071 0.000 1.027 370 V CA -0.774 61.567 62.300 0.068 0.000 0.855 370 V CB 1.557 33.479 31.823 0.165 0.000 0.995 370 V HN 0.905 nan 8.190 nan 0.000 0.424 371 V N 4.568 124.538 119.914 0.093 0.000 2.483 371 V HA 0.475 4.705 4.120 0.184 0.000 0.297 371 V C 0.376 176.535 176.094 0.107 0.000 1.027 371 V CA -0.835 61.530 62.300 0.108 0.000 0.855 371 V CB 1.593 33.505 31.823 0.149 0.000 0.995 371 V HN 1.003 nan 8.190 nan 0.000 0.424 372 N N 4.290 123.044 118.700 0.090 0.000 2.686 372 N HA -0.238 4.612 4.740 0.184 0.000 0.261 372 N C 1.312 176.883 175.510 0.102 0.000 1.001 372 N CA 1.152 54.249 53.050 0.080 0.000 0.764 372 N CB -0.616 37.914 38.487 0.072 0.000 0.898 372 N HN 1.487 nan 8.380 nan 0.000 0.544 373 G N -0.621 108.248 108.800 0.116 0.000 2.228 373 G HA2 -0.358 3.713 3.960 0.184 0.000 0.270 373 G HA3 -0.358 3.713 3.960 0.184 0.000 0.270 373 G C 0.038 175.111 174.900 0.289 0.000 0.976 373 G CA 0.538 45.742 45.100 0.172 0.000 0.636 373 G HN 0.500 nan 8.290 nan 0.000 0.542 374 Q N -0.058 119.866 119.800 0.206 0.000 2.361 374 Q HA 0.390 4.840 4.340 0.184 0.000 0.250 374 Q C -0.039 176.072 176.000 0.186 0.000 1.023 374 Q CA -0.615 55.298 55.803 0.184 0.000 0.915 374 Q CB 0.654 29.464 28.738 0.119 0.000 1.238 374 Q HN 0.536 nan 8.270 nan 0.000 0.451 375 Y N 1.925 122.269 120.300 0.075 0.000 2.480 375 Y HA 0.063 4.722 4.550 0.181 0.000 0.338 375 Y C 0.084 175.985 175.900 0.001 0.000 1.220 375 Y CA 0.516 58.639 58.100 0.037 0.000 1.430 375 Y CB 0.727 39.146 38.460 -0.069 0.000 1.311 375 Y HN 0.557 nan 8.280 nan 0.000 0.575 376 E N 5.450 125.230 120.200 -0.699 0.000 2.454 376 E HA 0.094 4.555 4.350 0.184 0.000 0.315 376 E C -1.622 174.686 176.600 -0.486 0.000 0.907 376 E CA -0.610 55.562 56.400 -0.380 0.000 0.797 376 E CB 1.031 30.629 29.700 -0.171 0.000 1.396 376 E HN 0.817 nan 8.360 nan 0.000 0.389 377 Q N 2.513 122.136 119.800 -0.294 0.000 2.421 377 Q HA 0.141 4.591 4.340 0.184 0.000 0.255 377 Q C -0.352 175.583 176.000 -0.108 0.000 1.013 377 Q CA 0.216 55.923 55.803 -0.160 0.000 0.895 377 Q CB 0.694 29.440 28.738 0.012 0.000 1.271 377 Q HN 0.432 nan 8.270 nan 0.000 0.460 378 N N 0.000 118.657 118.700 -0.072 0.000 1.763 378 N HA 0.000 4.850 4.740 0.184 0.000 0.220 378 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 378 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 378 N HN 0.000 nan 8.380 nan 0.000 0.667