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 2xfw_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALXQTS GDLYQMEQIR REHPDLVLYN GYDNIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQERG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.391 175.328 0.106 0.000 0.993 -1 H CA 0.000 56.103 56.048 0.092 0.000 1.023 -1 H CB 0.000 29.783 29.762 0.035 0.000 1.292 0 H N 0.159 119.307 119.070 0.130 0.000 2.521 0 H HA -0.105 4.458 4.556 0.012 0.000 0.286 0 H C 1.774 177.175 175.328 0.121 0.000 1.034 0 H CA 1.616 57.726 56.048 0.104 0.000 1.278 0 H CB 0.425 30.230 29.762 0.073 0.000 1.386 0 H HN 0.579 nan 8.280 nan 0.000 0.567 1 H N 0.114 119.272 119.070 0.147 0.000 2.428 1 H HA 0.059 4.622 4.556 0.011 0.000 0.296 1 H C 1.835 177.198 175.328 0.060 0.000 1.062 1 H CA 1.454 57.563 56.048 0.102 0.000 1.350 1 H CB 0.040 29.853 29.762 0.086 0.000 1.403 1 H HN 0.318 nan 8.280 nan 0.000 0.533 2 A N -0.363 122.444 122.820 -0.022 0.000 2.275 2 A HA 0.031 4.358 4.320 0.012 0.000 0.212 2 A C 2.242 179.770 177.584 -0.094 0.000 1.201 2 A CA 0.694 52.681 52.037 -0.083 0.000 0.843 2 A CB -0.866 18.145 19.000 0.020 0.000 0.873 2 A HN 0.647 nan 8.150 nan 0.000 0.492 3 T N 0.907 115.383 114.554 -0.130 0.000 2.714 3 T HA -0.304 4.053 4.350 0.012 0.000 0.268 3 T C 1.421 176.057 174.700 -0.107 0.000 1.036 3 T CA 1.762 63.763 62.100 -0.166 0.000 1.148 3 T CB -0.878 67.806 68.868 -0.306 0.000 0.856 3 T HN 0.673 nan 8.240 nan 0.000 0.462 4 N N 1.683 120.330 118.700 -0.089 0.000 2.571 4 N HA 0.023 4.770 4.740 0.012 0.000 0.189 4 N C 1.455 176.962 175.510 -0.005 0.000 1.154 4 N CA 0.407 53.429 53.050 -0.045 0.000 0.907 4 N CB -0.801 37.658 38.487 -0.046 0.000 0.977 4 N HN 0.478 nan 8.380 nan 0.000 0.449 5 L N -0.643 120.582 121.223 0.003 0.000 2.558 5 L HA 0.153 4.500 4.340 0.012 0.000 0.225 5 L C 1.256 178.195 176.870 0.115 0.000 1.128 5 L CA -0.286 54.608 54.840 0.090 0.000 0.868 5 L CB -0.130 42.001 42.059 0.120 0.000 1.006 5 L HN 0.115 nan 8.230 nan 0.000 0.454 6 R N 0.955 121.461 120.500 0.010 0.000 2.570 6 R HA 0.371 4.718 4.340 0.012 0.000 0.277 6 R C 0.188 176.546 176.300 0.097 0.000 1.039 6 R CA 0.981 57.073 56.100 -0.012 0.000 1.065 6 R CB 0.426 30.692 30.300 -0.057 0.000 0.964 6 R HN 0.189 nan 8.270 nan 0.000 0.428 7 G N 1.350 110.252 108.800 0.169 0.000 2.332 7 G HA2 0.031 3.998 3.960 0.012 0.000 0.265 7 G HA3 0.031 3.998 3.960 0.012 0.000 0.265 7 G C -1.751 173.318 174.900 0.282 0.000 1.329 7 G CA -0.541 44.672 45.100 0.189 0.000 0.949 7 G HN 0.503 nan 8.290 nan 0.000 0.476 8 V N 1.587 121.626 119.914 0.208 0.000 2.334 8 V HA 0.679 4.806 4.120 0.012 0.000 0.281 8 V C 0.177 176.381 176.094 0.182 0.000 1.016 8 V CA -0.091 62.326 62.300 0.195 0.000 0.832 8 V CB 0.931 32.767 31.823 0.021 0.000 0.999 8 V HN 0.609 nan 8.190 nan 0.000 0.439 9 M N 4.064 123.805 119.600 0.235 0.000 2.326 9 M HA 0.674 5.161 4.480 0.012 0.000 0.306 9 M C -0.057 176.291 176.300 0.081 0.000 1.054 9 M CA -0.524 54.846 55.300 0.116 0.000 0.922 9 M CB 2.240 34.838 32.600 -0.004 0.000 1.632 9 M HN 0.588 nan 8.290 nan 0.000 0.436 10 A N 2.329 125.200 122.820 0.085 0.000 2.401 10 A HA 0.674 5.001 4.320 0.012 0.000 0.259 10 A C 0.323 177.832 177.584 -0.125 0.000 1.103 10 A CA -0.484 51.533 52.037 -0.034 0.000 0.789 10 A CB 0.254 19.287 19.000 0.055 0.000 1.035 10 A HN 0.920 nan 8.150 nan 0.000 0.491 11 A N 2.970 125.632 122.820 -0.264 0.000 2.437 11 A HA 0.467 4.794 4.320 0.012 0.000 0.303 11 A C 0.083 177.583 177.584 -0.139 0.000 1.324 11 A CA -0.347 51.589 52.037 -0.168 0.000 0.983 11 A CB -0.581 18.249 19.000 -0.283 0.000 1.142 11 A HN 1.090 nan 8.150 nan 0.000 0.541 12 L N 3.404 124.578 121.223 -0.082 0.000 2.499 12 L HA 0.239 4.587 4.340 0.012 0.000 0.273 12 L C 0.010 176.782 176.870 -0.165 0.000 1.195 12 L CA 0.428 55.213 54.840 -0.093 0.000 0.882 12 L CB 0.150 42.173 42.059 -0.059 0.000 1.133 12 L HN 0.607 nan 8.230 nan 0.000 0.483 13 L N 4.054 125.171 121.223 -0.176 0.000 2.436 13 L HA 0.325 4.672 4.340 0.012 0.000 0.265 13 L C 0.455 177.168 176.870 -0.262 0.000 1.168 13 L CA -0.179 54.513 54.840 -0.247 0.000 0.815 13 L CB 0.647 42.581 42.059 -0.208 0.000 1.109 13 L HN 0.583 nan 8.230 nan 0.000 0.462 14 T N 2.682 117.020 114.554 -0.361 0.000 2.801 14 T HA 0.335 4.692 4.350 0.012 0.000 0.306 14 T C -2.438 171.780 174.700 -0.804 0.000 1.020 14 T CA -1.244 60.556 62.100 -0.501 0.000 0.948 14 T CB 1.013 69.591 68.868 -0.485 0.000 0.962 14 T HN 0.250 nan 8.240 nan 0.000 0.465 15 P HA 0.397 nan 4.420 nan 0.000 0.275 15 P C -0.862 176.077 177.300 -0.603 0.000 1.227 15 P CA -0.382 62.431 63.100 -0.479 0.000 0.781 15 P CB 0.409 31.968 31.700 -0.236 0.000 0.906 16 F N 0.830 120.758 119.950 -0.037 0.000 2.538 16 F HA 0.357 4.888 4.527 0.007 0.000 0.325 16 F C 0.918 176.701 175.800 -0.027 0.000 1.066 16 F CA -0.676 57.309 58.000 -0.025 0.000 0.946 16 F CB 0.780 39.772 39.000 -0.014 0.000 1.199 16 F HN 0.268 nan 8.300 nan 0.000 0.473 17 D N -0.097 120.414 120.400 0.186 0.000 2.478 17 D HA 0.140 4.787 4.640 0.012 0.000 0.269 17 D C 0.936 177.279 176.300 0.072 0.000 1.232 17 D CA -0.373 53.681 54.000 0.089 0.000 1.059 17 D CB 0.305 41.141 40.800 0.061 0.000 1.104 17 D HN 0.444 nan 8.370 nan 0.000 0.566 18 Q N -1.314 118.508 119.800 0.036 0.000 2.226 18 Q HA -0.163 4.184 4.340 0.012 0.000 0.204 18 Q C 1.359 177.369 176.000 0.016 0.000 0.975 18 Q CA 1.733 57.547 55.803 0.019 0.000 0.866 18 Q CB -0.162 28.582 28.738 0.009 0.000 0.915 18 Q HN 0.446 nan 8.270 nan 0.000 0.440 19 Q N -0.164 119.648 119.800 0.020 0.000 2.360 19 Q HA 0.138 4.485 4.340 0.012 0.000 0.202 19 Q C -0.350 175.645 176.000 -0.008 0.000 0.915 19 Q CA 0.292 56.099 55.803 0.007 0.000 0.943 19 Q CB 0.493 29.237 28.738 0.010 0.000 1.064 19 Q HN 0.320 nan 8.270 nan 0.000 0.511 20 Q N -2.405 117.395 119.800 0.000 0.000 2.460 20 Q HA -0.225 4.122 4.340 0.012 0.000 0.248 20 Q C -0.287 175.676 176.000 -0.062 0.000 0.847 20 Q CA 0.720 56.474 55.803 -0.081 0.000 1.214 20 Q CB -2.262 26.369 28.738 -0.179 0.000 1.523 20 Q HN 0.411 nan 8.270 nan 0.000 0.602 21 A N 0.569 123.428 122.820 0.066 0.000 2.271 21 A HA 0.598 4.925 4.320 0.012 0.000 0.288 21 A C 0.519 178.268 177.584 0.274 0.000 1.094 21 A CA -0.523 51.583 52.037 0.115 0.000 0.828 21 A CB 0.414 19.456 19.000 0.070 0.000 1.091 21 A HN 0.275 nan 8.150 nan 0.000 0.493 22 L N 1.201 122.575 121.223 0.252 0.000 2.559 22 L HA 0.006 4.353 4.340 0.012 0.000 0.274 22 L C 0.109 177.027 176.870 0.080 0.000 1.205 22 L CA 0.093 55.041 54.840 0.180 0.000 0.907 22 L CB 0.094 42.203 42.059 0.084 0.000 1.153 22 L HN 0.664 nan 8.230 nan 0.000 0.490 23 D N 3.722 124.131 120.400 0.016 0.000 2.468 23 D HA 0.091 4.738 4.640 0.012 0.000 0.218 23 D C 0.882 177.156 176.300 -0.042 0.000 1.155 23 D CA -0.193 53.801 54.000 -0.009 0.000 0.924 23 D CB 0.780 41.569 40.800 -0.019 0.000 1.029 23 D HN 0.380 nan 8.370 nan 0.000 0.515 24 K N 1.844 122.229 120.400 -0.026 0.000 2.097 24 K HA -0.123 4.204 4.320 0.012 0.000 0.206 24 K C 1.846 178.424 176.600 -0.037 0.000 1.049 24 K CA 1.281 57.547 56.287 -0.035 0.000 0.933 24 K CB 0.106 32.591 32.500 -0.024 0.000 0.717 24 K HN 0.397 nan 8.250 nan 0.000 0.442 25 A N 0.941 123.745 122.820 -0.027 0.000 1.902 25 A HA -0.137 4.190 4.320 0.012 0.000 0.217 25 A C 2.191 179.756 177.584 -0.032 0.000 1.181 25 A CA 1.769 53.792 52.037 -0.024 0.000 0.623 25 A CB -0.443 18.547 19.000 -0.016 0.000 0.818 25 A HN 0.161 nan 8.150 nan 0.000 0.443 26 S N -0.620 115.055 115.700 -0.041 0.000 2.387 26 S HA -0.086 4.391 4.470 0.012 0.000 0.226 26 S C 1.828 176.388 174.600 -0.068 0.000 1.026 26 S CA 1.180 59.347 58.200 -0.055 0.000 0.972 26 S CB -0.362 62.800 63.200 -0.063 0.000 0.814 26 S HN 0.498 nan 8.310 nan 0.000 0.477 27 L N 2.308 123.484 121.223 -0.079 0.000 2.012 27 L HA -0.077 4.270 4.340 0.012 0.000 0.210 27 L C 2.192 179.033 176.870 -0.049 0.000 1.073 27 L CA 1.763 56.554 54.840 -0.082 0.000 0.748 27 L CB -0.437 41.565 42.059 -0.095 0.000 0.891 27 L HN 0.122 nan 8.230 nan 0.000 0.431 28 R N -0.844 119.633 120.500 -0.039 0.000 2.081 28 R HA -0.124 4.223 4.340 0.012 0.000 0.235 28 R C 2.368 178.666 176.300 -0.004 0.000 1.131 28 R CA 1.688 57.774 56.100 -0.024 0.000 0.960 28 R CB -0.401 29.884 30.300 -0.023 0.000 0.856 28 R HN 0.394 nan 8.270 nan 0.000 0.436 29 R N 0.362 120.858 120.500 -0.006 0.000 2.096 29 R HA -0.133 4.214 4.340 0.012 0.000 0.235 29 R C 2.269 178.599 176.300 0.050 0.000 1.127 29 R CA 1.112 57.221 56.100 0.014 0.000 0.968 29 R CB -0.408 29.883 30.300 -0.015 0.000 0.861 29 R HN 0.124 nan 8.270 nan 0.000 0.440 30 L N 0.581 121.815 121.223 0.018 0.000 2.109 30 L HA -0.090 4.257 4.340 0.012 0.000 0.207 30 L C 1.995 178.930 176.870 0.107 0.000 1.086 30 L CA 1.379 56.253 54.840 0.058 0.000 0.760 30 L CB -0.140 41.912 42.059 -0.013 0.000 0.910 30 L HN -0.112 nan 8.230 nan 0.000 0.437 31 V N -0.374 119.570 119.914 0.048 0.000 2.295 31 V HA -0.279 3.848 4.120 0.012 0.000 0.246 31 V C 2.667 178.796 176.094 0.058 0.000 1.049 31 V CA 1.744 64.066 62.300 0.037 0.000 1.024 31 V CB -0.676 31.146 31.823 -0.002 0.000 0.648 31 V HN 0.504 nan 8.190 nan 0.000 0.447 32 Q N -1.083 118.757 119.800 0.067 0.000 2.124 32 Q HA -0.174 4.173 4.340 0.012 0.000 0.202 32 Q C 2.085 178.152 176.000 0.112 0.000 0.977 32 Q CA 1.671 57.514 55.803 0.067 0.000 0.850 32 Q CB -0.614 28.159 28.738 0.057 0.000 0.901 32 Q HN 0.655 nan 8.270 nan 0.000 0.429 33 F N 2.408 122.364 119.950 0.010 0.000 2.095 33 F HA -0.199 4.335 4.527 0.011 0.000 0.298 33 F C 1.894 177.725 175.800 0.052 0.000 1.104 33 F CA 1.280 59.298 58.000 0.031 0.000 1.232 33 F CB -0.235 38.786 39.000 0.035 0.000 0.987 33 F HN 0.108 nan 8.300 nan 0.000 0.475 34 N N 0.771 119.541 118.700 0.116 0.000 2.084 34 N HA -0.196 4.551 4.740 0.012 0.000 0.190 34 N C 2.120 177.616 175.510 -0.024 0.000 1.030 34 N CA 1.950 55.017 53.050 0.029 0.000 0.849 34 N CB -0.407 38.127 38.487 0.079 0.000 1.012 34 N HN 0.355 nan 8.380 nan 0.000 0.423 35 I N 1.426 121.991 120.570 -0.009 0.000 2.208 35 I HA -0.279 3.899 4.170 0.012 0.000 0.245 35 I C 2.059 178.149 176.117 -0.046 0.000 1.097 35 I CA 1.280 62.568 61.300 -0.019 0.000 1.363 35 I CB -0.155 37.837 38.000 -0.012 0.000 1.051 35 I HN 0.115 nan 8.210 nan 0.000 0.413 36 Q N 0.025 119.777 119.800 -0.080 0.000 2.369 36 Q HA -0.161 4.186 4.340 0.012 0.000 0.206 36 Q C 1.988 177.898 176.000 -0.150 0.000 0.963 36 Q CA 0.794 56.531 55.803 -0.110 0.000 0.894 36 Q CB 0.037 28.709 28.738 -0.110 0.000 0.965 36 Q HN 0.517 nan 8.270 nan 0.000 0.475 37 Q N -0.950 118.750 119.800 -0.167 0.000 2.436 37 Q HA 0.001 4.348 4.340 0.012 0.000 0.209 37 Q C 0.670 176.680 176.000 0.017 0.000 0.965 37 Q CA 0.629 56.394 55.803 -0.064 0.000 0.910 37 Q CB 0.325 29.084 28.738 0.034 0.000 0.980 37 Q HN 0.527 nan 8.270 nan 0.000 0.491 38 G N 1.304 110.098 108.800 -0.011 0.000 2.132 38 G HA2 -0.263 3.704 3.960 0.012 0.000 0.234 38 G HA3 -0.263 3.704 3.960 0.012 0.000 0.234 38 G C -0.017 174.898 174.900 0.025 0.000 0.989 38 G CA -0.169 44.936 45.100 0.009 0.000 0.676 38 G HN 0.295 nan 8.290 nan 0.000 0.522 39 I N 0.977 121.562 120.570 0.026 0.000 2.813 39 I HA 0.246 4.423 4.170 0.012 0.000 0.287 39 I C 1.237 177.375 176.117 0.035 0.000 1.196 39 I CA 0.032 61.354 61.300 0.036 0.000 1.421 39 I CB 0.652 38.680 38.000 0.047 0.000 1.365 39 I HN 0.138 nan 8.210 nan 0.000 0.591 40 D N 4.699 125.129 120.400 0.050 0.000 2.277 40 D HA 0.173 4.820 4.640 0.012 0.000 0.208 40 D C 0.568 176.897 176.300 0.048 0.000 0.962 40 D CA 0.988 55.020 54.000 0.052 0.000 0.865 40 D CB 0.239 41.085 40.800 0.076 0.000 0.939 40 D HN 0.671 nan 8.370 nan 0.000 0.510 41 G N -0.718 108.113 108.800 0.051 0.000 2.349 41 G HA2 0.490 4.457 3.960 0.012 0.000 0.294 41 G HA3 0.490 4.457 3.960 0.012 0.000 0.294 41 G C -1.976 172.949 174.900 0.041 0.000 1.380 41 G CA -0.825 44.299 45.100 0.039 0.000 0.811 41 G HN 0.025 nan 8.290 nan 0.000 0.519 42 L N 0.002 121.245 121.223 0.035 0.000 2.386 42 L HA 0.526 4.873 4.340 0.012 0.000 0.271 42 L C -1.419 175.505 176.870 0.090 0.000 0.993 42 L CA -0.981 53.886 54.840 0.045 0.000 0.819 42 L CB 2.618 44.692 42.059 0.024 0.000 1.294 42 L HN 0.643 nan 8.230 nan 0.000 0.414 43 Y N 3.126 123.375 120.300 -0.085 0.000 2.369 43 Y HA 0.568 5.127 4.550 0.015 0.000 0.337 43 Y C -0.760 175.093 175.900 -0.079 0.000 0.961 43 Y CA -0.596 57.441 58.100 -0.106 0.000 1.186 43 Y CB 1.231 39.544 38.460 -0.246 0.000 1.139 43 Y HN 0.212 nan 8.280 nan 0.000 0.494 44 V N 5.378 125.168 119.914 -0.206 0.000 2.483 44 V HA 0.553 4.681 4.120 0.012 0.000 0.295 44 V C 0.662 176.630 176.094 -0.209 0.000 1.035 44 V CA -0.215 62.016 62.300 -0.115 0.000 0.896 44 V CB 1.193 33.055 31.823 0.066 0.000 0.986 44 V HN 1.019 nan 8.190 nan 0.000 0.447 45 G N 3.374 112.083 108.800 -0.152 0.000 2.176 45 G HA2 -0.140 3.827 3.960 0.012 0.000 0.252 45 G HA3 -0.140 3.827 3.960 0.012 0.000 0.252 45 G C 0.491 175.338 174.900 -0.088 0.000 1.024 45 G CA 0.189 45.211 45.100 -0.131 0.000 0.755 45 G HN 1.318 nan 8.290 nan 0.000 0.507 46 G N -0.679 108.031 108.800 -0.150 0.000 2.508 46 G HA2 0.552 4.519 3.960 0.012 0.000 0.278 46 G HA3 0.552 4.519 3.960 0.012 0.000 0.278 46 G C 1.335 176.115 174.900 -0.199 0.000 1.389 46 G CA 0.882 45.870 45.100 -0.187 0.000 1.050 46 G HN 0.631 nan 8.290 nan 0.000 0.522 47 S N -0.716 114.973 115.700 -0.019 0.000 2.359 47 S HA -0.182 4.295 4.470 0.012 0.000 0.223 47 S C 2.534 177.061 174.600 -0.123 0.000 1.039 47 S CA 2.113 60.399 58.200 0.142 0.000 1.042 47 S CB -0.581 62.832 63.200 0.356 0.000 0.915 47 S HN 0.623 nan 8.310 nan 0.000 0.439 48 T N 1.240 115.607 114.554 -0.311 0.000 2.833 48 T HA -0.029 4.329 4.350 0.012 0.000 0.269 48 T C 1.821 176.052 174.700 -0.781 0.000 1.054 48 T CA 1.211 62.788 62.100 -0.872 0.000 1.135 48 T CB -0.552 68.040 68.868 -0.459 0.000 0.869 48 T HN 0.556 nan 8.240 nan 0.000 0.466 49 G N 0.454 109.009 108.800 -0.409 0.000 2.848 49 G HA2 0.062 4.029 3.960 0.012 0.000 0.208 49 G HA3 0.062 4.029 3.960 0.012 0.000 0.208 49 G C 0.240 175.012 174.900 -0.214 0.000 1.152 49 G CA -0.013 44.907 45.100 -0.299 0.000 0.789 49 G HN 0.601 nan 8.290 nan 0.000 0.531 50 E N -1.676 118.405 120.200 -0.198 0.000 2.637 50 E HA -0.297 4.060 4.350 0.012 0.000 0.265 50 E C 1.737 178.341 176.600 0.007 0.000 1.073 50 E CA 0.059 56.488 56.400 0.049 0.000 0.778 50 E CB -1.479 28.365 29.700 0.240 0.000 1.362 50 E HN 0.511 nan 8.360 nan 0.000 0.413 51 A N -0.072 122.604 122.820 -0.241 0.000 1.948 51 A HA -0.187 4.140 4.320 0.012 0.000 0.220 51 A C 1.478 178.914 177.584 -0.246 0.000 1.177 51 A CA 1.818 53.641 52.037 -0.358 0.000 0.636 51 A CB -0.466 18.122 19.000 -0.685 0.000 0.815 51 A HN 0.325 nan 8.150 nan 0.000 0.449 52 F N -0.689 119.390 119.950 0.216 0.000 2.811 52 F HA 0.137 4.666 4.527 0.003 0.000 0.301 52 F C 1.533 177.432 175.800 0.164 0.000 1.151 52 F CA 0.624 58.755 58.000 0.219 0.000 1.412 52 F CB -0.084 39.069 39.000 0.255 0.000 1.113 52 F HN 0.144 nan 8.300 nan 0.000 0.579 53 V N -2.945 117.114 119.914 0.241 0.000 3.085 53 V HA 0.356 4.483 4.120 0.012 0.000 0.345 53 V C 0.001 176.155 176.094 0.101 0.000 1.397 53 V CA -0.275 62.120 62.300 0.159 0.000 1.165 53 V CB -0.720 31.194 31.823 0.152 0.000 1.153 53 V HN 0.141 nan 8.190 nan 0.000 0.495 54 Q N 1.234 121.099 119.800 0.109 0.000 2.348 54 Q HA 0.646 4.994 4.340 0.012 0.000 0.271 54 Q C 0.065 176.109 176.000 0.072 0.000 1.067 54 Q CA -0.330 55.526 55.803 0.087 0.000 0.839 54 Q CB 2.478 31.274 28.738 0.097 0.000 1.354 54 Q HN 0.644 nan 8.270 nan 0.000 0.447 55 S N 0.445 116.178 115.700 0.055 0.000 2.624 55 S HA 0.241 4.718 4.470 0.012 0.000 0.263 55 S C 1.185 175.807 174.600 0.037 0.000 1.287 55 S CA -0.602 57.624 58.200 0.044 0.000 0.990 55 S CB 0.430 63.649 63.200 0.033 0.000 0.950 55 S HN 0.660 nan 8.310 nan 0.000 0.561 56 L N 0.986 122.226 121.223 0.029 0.000 2.042 56 L HA -0.109 4.239 4.340 0.012 0.000 0.210 56 L C 3.075 179.956 176.870 0.019 0.000 1.076 56 L CA 1.664 56.513 54.840 0.015 0.000 0.749 56 L CB -1.028 41.034 42.059 0.005 0.000 0.893 56 L HN 0.913 nan 8.230 nan 0.000 0.432 57 S N -0.158 115.557 115.700 0.023 0.000 2.370 57 S HA -0.228 4.250 4.470 0.012 0.000 0.226 57 S C 1.844 176.464 174.600 0.032 0.000 1.033 57 S CA 1.651 59.868 58.200 0.030 0.000 1.011 57 S CB -0.117 63.098 63.200 0.026 0.000 0.852 57 S HN 0.443 nan 8.310 nan 0.000 0.457 58 E N 0.194 120.415 120.200 0.035 0.000 2.077 58 E HA -0.118 4.239 4.350 0.012 0.000 0.193 58 E C 2.503 179.120 176.600 0.027 0.000 0.989 58 E CA 0.973 57.399 56.400 0.042 0.000 0.800 58 E CB -0.098 29.643 29.700 0.068 0.000 0.746 58 E HN 0.470 nan 8.360 nan 0.000 0.452 59 R N 0.729 121.240 120.500 0.018 0.000 2.092 59 R HA -0.116 4.231 4.340 0.012 0.000 0.231 59 R C 2.191 178.486 176.300 -0.008 0.000 1.119 59 R CA 1.192 57.286 56.100 -0.010 0.000 0.970 59 R CB -0.080 30.204 30.300 -0.027 0.000 0.864 59 R HN 0.214 nan 8.270 nan 0.000 0.440 60 E N 0.624 120.841 120.200 0.029 0.000 2.077 60 E HA -0.229 4.128 4.350 0.012 0.000 0.193 60 E C 2.108 178.724 176.600 0.025 0.000 0.989 60 E CA 1.120 57.583 56.400 0.104 0.000 0.800 60 E CB 0.008 29.799 29.700 0.152 0.000 0.746 60 E HN 0.380 nan 8.360 nan 0.000 0.452 61 Q N 0.304 120.101 119.800 -0.004 0.000 2.096 61 Q HA -0.169 4.178 4.340 0.012 0.000 0.204 61 Q C 2.376 178.323 176.000 -0.089 0.000 0.982 61 Q CA 1.493 57.264 55.803 -0.053 0.000 0.850 61 Q CB -0.072 28.655 28.738 -0.018 0.000 0.901 61 Q HN 0.149 nan 8.270 nan 0.000 0.422 62 V N 1.062 120.941 119.914 -0.058 0.000 2.295 62 V HA -0.271 3.856 4.120 0.012 0.000 0.246 62 V C 2.215 178.281 176.094 -0.047 0.000 1.049 62 V CA 1.578 63.842 62.300 -0.060 0.000 1.024 62 V CB -0.564 31.224 31.823 -0.058 0.000 0.648 62 V HN 0.359 nan 8.190 nan 0.000 0.447 63 L N -0.121 121.078 121.223 -0.041 0.000 2.013 63 L HA -0.265 4.082 4.340 0.012 0.000 0.212 63 L C 2.622 179.482 176.870 -0.016 0.000 1.073 63 L CA 2.291 57.164 54.840 0.054 0.000 0.753 63 L CB -0.604 41.449 42.059 -0.010 0.000 0.890 63 L HN 0.464 nan 8.230 nan 0.000 0.432 64 E N 0.719 120.615 120.200 -0.506 0.000 2.051 64 E HA -0.225 4.132 4.350 0.012 0.000 0.192 64 E C 2.314 178.729 176.600 -0.309 0.000 0.991 64 E CA 1.225 57.134 56.400 -0.819 0.000 0.799 64 E CB -0.038 29.109 29.700 -0.921 0.000 0.748 64 E HN 0.449 nan 8.360 nan 0.000 0.449 65 I N 0.500 120.954 120.570 -0.193 0.000 2.226 65 I HA -0.254 3.923 4.170 0.012 0.000 0.245 65 I C 2.374 178.442 176.117 -0.082 0.000 1.100 65 I CA 0.710 61.943 61.300 -0.112 0.000 1.374 65 I CB -0.123 37.825 38.000 -0.085 0.000 1.057 65 I HN 0.079 nan 8.210 nan 0.000 0.413 66 V N 1.039 120.924 119.914 -0.049 0.000 2.343 66 V HA -0.300 3.827 4.120 0.012 0.000 0.247 66 V C 2.712 178.735 176.094 -0.118 0.000 1.051 66 V CA 1.991 64.265 62.300 -0.044 0.000 1.036 66 V CB -1.091 30.750 31.823 0.030 0.000 0.654 66 V HN 0.501 nan 8.190 nan 0.000 0.451 67 A N -0.361 122.373 122.820 -0.144 0.000 1.933 67 A HA -0.246 4.082 4.320 0.012 0.000 0.218 67 A C 2.173 179.679 177.584 -0.131 0.000 1.175 67 A CA 1.858 53.758 52.037 -0.229 0.000 0.628 67 A CB -0.473 18.444 19.000 -0.139 0.000 0.814 67 A HN 0.632 nan 8.150 nan 0.000 0.444 68 E N -0.425 119.717 120.200 -0.097 0.000 2.085 68 E HA -0.190 4.167 4.350 0.012 0.000 0.194 68 E C 1.890 178.452 176.600 -0.063 0.000 0.994 68 E CA 1.259 57.618 56.400 -0.069 0.000 0.801 68 E CB -0.103 29.558 29.700 -0.065 0.000 0.743 68 E HN 0.564 nan 8.360 nan 0.000 0.453 69 E N -0.466 119.693 120.200 -0.068 0.000 2.158 69 E HA -0.031 4.326 4.350 0.012 0.000 0.191 69 E C 1.408 177.974 176.600 -0.058 0.000 0.982 69 E CA 0.873 57.241 56.400 -0.053 0.000 0.823 69 E CB 0.400 30.074 29.700 -0.044 0.000 0.766 69 E HN 0.216 nan 8.360 nan 0.000 0.468 70 A N 0.576 123.344 122.820 -0.087 0.000 2.390 70 A HA 0.088 4.415 4.320 0.012 0.000 0.225 70 A C 1.031 178.546 177.584 -0.115 0.000 1.232 70 A CA -0.315 51.666 52.037 -0.093 0.000 0.964 70 A CB 0.244 19.183 19.000 -0.102 0.000 1.064 70 A HN -0.017 nan 8.150 nan 0.000 0.525 71 K N 0.508 120.825 120.400 -0.139 0.000 2.484 71 K HA 0.288 4.615 4.320 0.012 0.000 0.280 71 K C 1.200 177.750 176.600 -0.083 0.000 1.013 71 K CA 1.089 57.292 56.287 -0.141 0.000 1.029 71 K CB -0.090 32.331 32.500 -0.132 0.000 0.902 71 K HN 0.883 nan 8.250 nan 0.000 0.481 72 G N 3.644 112.399 108.800 -0.074 0.000 2.234 72 G HA2 -0.331 3.636 3.960 0.012 0.000 0.260 72 G HA3 -0.331 3.636 3.960 0.012 0.000 0.260 72 G C 0.778 175.656 174.900 -0.037 0.000 0.987 72 G CA 0.772 45.845 45.100 -0.045 0.000 0.625 72 G HN 0.722 nan 8.290 nan 0.000 0.532 73 K N -0.236 120.137 120.400 -0.044 0.000 2.168 73 K HA 0.455 4.782 4.320 0.012 0.000 0.201 73 K C 1.341 177.924 176.600 -0.028 0.000 1.049 73 K CA 1.259 57.526 56.287 -0.033 0.000 0.974 73 K CB 0.271 32.751 32.500 -0.034 0.000 0.792 73 K HN 0.747 nan 8.250 nan 0.000 0.463 74 I N -2.594 117.954 120.570 -0.038 0.000 3.264 74 I HA 0.413 4.590 4.170 0.012 0.000 0.315 74 I C -1.116 174.979 176.117 -0.036 0.000 1.154 74 I CA -1.476 59.809 61.300 -0.025 0.000 0.962 74 I CB 1.538 39.528 38.000 -0.017 0.000 1.265 74 I HN -0.357 nan 8.210 nan 0.000 0.463 75 K N 2.483 122.876 120.400 -0.011 0.000 2.237 75 K HA 0.565 4.892 4.320 0.012 0.000 0.270 75 K C -0.975 175.612 176.600 -0.022 0.000 1.015 75 K CA -0.201 56.084 56.287 -0.005 0.000 0.949 75 K CB 1.101 33.625 32.500 0.040 0.000 0.976 75 K HN 0.549 nan 8.250 nan 0.000 0.472 76 L N 4.356 125.554 121.223 -0.042 0.000 2.376 76 L HA 0.494 4.841 4.340 0.012 0.000 0.275 76 L C -0.326 176.658 176.870 0.191 0.000 0.987 76 L CA -0.564 54.239 54.840 -0.063 0.000 0.828 76 L CB 1.249 42.993 42.059 -0.525 0.000 1.249 76 L HN 0.398 nan 8.230 nan 0.000 0.409 77 I N 2.913 123.632 120.570 0.247 0.000 2.362 77 I HA 0.497 4.675 4.170 0.012 0.000 0.289 77 I C 0.242 176.401 176.117 0.070 0.000 0.994 77 I CA -0.501 60.919 61.300 0.199 0.000 1.158 77 I CB 2.038 40.125 38.000 0.145 0.000 1.315 77 I HN 0.612 nan 8.210 nan 0.000 0.451 78 A N 4.817 127.591 122.820 -0.077 0.000 2.260 78 A HA 0.307 4.634 4.320 0.012 0.000 0.312 78 A C -0.476 176.877 177.584 -0.386 0.000 1.321 78 A CA -0.308 51.459 52.037 -0.450 0.000 0.928 78 A CB -0.235 18.243 19.000 -0.870 0.000 1.158 78 A HN 0.782 nan 8.150 nan 0.000 0.542 79 H N 2.661 121.395 119.070 -0.561 0.000 2.944 79 H HA 0.328 4.892 4.556 0.012 0.000 0.278 79 H C 0.699 175.903 175.328 -0.207 0.000 1.083 79 H CA 0.466 56.275 56.048 -0.398 0.000 1.479 79 H CB 0.947 30.431 29.762 -0.464 0.000 1.486 79 H HN 0.468 nan 8.280 nan 0.000 0.493 80 V N 2.381 121.922 119.914 -0.622 0.000 3.578 80 V HA 0.452 4.579 4.120 0.012 0.000 0.290 80 V C 1.134 176.978 176.094 -0.417 0.000 1.376 80 V CA 0.149 62.193 62.300 -0.428 0.000 1.083 80 V CB -0.202 31.454 31.823 -0.279 0.000 0.911 80 V HN 0.771 nan 8.190 nan 0.000 0.433 81 G N -0.013 108.341 108.800 -0.743 0.000 2.365 81 G HA2 0.407 4.374 3.960 0.012 0.000 0.249 81 G HA3 0.407 4.374 3.960 0.012 0.000 0.249 81 G C -0.289 174.737 174.900 0.210 0.000 1.288 81 G CA 0.419 45.436 45.100 -0.138 0.000 0.887 81 G HN 0.544 nan 8.290 nan 0.000 0.524 82 C N 1.032 120.448 119.300 0.195 0.000 3.108 82 C HA 0.400 4.867 4.460 0.012 0.000 0.321 82 C C 1.765 176.767 174.990 0.020 0.000 1.357 82 C CA -0.575 58.559 59.018 0.194 0.000 1.562 82 C CB 1.481 29.280 27.740 0.098 0.000 2.003 82 C HN 0.548 nan 8.230 nan 0.000 0.460 83 V N 1.174 120.970 119.914 -0.196 0.000 2.307 83 V HA -0.098 4.029 4.120 0.012 0.000 0.245 83 V C 1.409 177.425 176.094 -0.130 0.000 1.045 83 V CA 2.105 64.222 62.300 -0.305 0.000 1.024 83 V CB -0.480 31.134 31.823 -0.349 0.000 0.651 83 V HN 0.898 nan 8.190 nan 0.000 0.449 84 S N -0.203 115.473 115.700 -0.040 0.000 2.533 84 S HA 0.005 4.483 4.470 0.012 0.000 0.282 84 S C 1.373 175.992 174.600 0.033 0.000 1.304 84 S CA 0.268 58.460 58.200 -0.014 0.000 1.063 84 S CB 1.158 64.353 63.200 -0.010 0.000 0.881 84 S HN 0.504 nan 8.310 nan 0.000 0.493 85 T N 5.403 119.968 114.554 0.018 0.000 2.737 85 T HA -0.065 4.292 4.350 0.012 0.000 0.265 85 T C 2.153 176.774 174.700 -0.132 0.000 1.038 85 T CA 1.493 63.546 62.100 -0.078 0.000 1.144 85 T CB -0.661 68.166 68.868 -0.068 0.000 0.866 85 T HN 0.808 nan 8.240 nan 0.000 0.434 86 A N 1.726 124.496 122.820 -0.084 0.000 1.902 86 A HA -0.160 4.168 4.320 0.012 0.000 0.217 86 A C 2.216 179.755 177.584 -0.075 0.000 1.181 86 A CA 1.650 53.640 52.037 -0.078 0.000 0.623 86 A CB -0.559 18.407 19.000 -0.056 0.000 0.818 86 A HN 0.582 nan 8.150 nan 0.000 0.443 87 E N -0.123 120.044 120.200 -0.056 0.000 2.110 87 E HA -0.114 4.243 4.350 0.012 0.000 0.193 87 E C 2.290 178.847 176.600 -0.072 0.000 0.988 87 E CA 1.273 57.645 56.400 -0.046 0.000 0.804 87 E CB -0.174 29.517 29.700 -0.015 0.000 0.745 87 E HN 0.588 nan 8.360 nan 0.000 0.458 88 S N 1.118 116.760 115.700 -0.096 0.000 2.382 88 S HA -0.189 4.288 4.470 0.012 0.000 0.228 88 S C 1.944 176.442 174.600 -0.170 0.000 1.027 88 S CA 1.017 59.127 58.200 -0.149 0.000 0.991 88 S CB -0.153 62.907 63.200 -0.233 0.000 0.823 88 S HN 0.270 nan 8.310 nan 0.000 0.469 89 Q N 0.770 120.471 119.800 -0.165 0.000 2.124 89 Q HA -0.171 4.176 4.340 0.012 0.000 0.202 89 Q C 2.419 178.346 176.000 -0.121 0.000 0.977 89 Q CA 1.195 56.911 55.803 -0.145 0.000 0.850 89 Q CB -0.190 28.471 28.738 -0.129 0.000 0.901 89 Q HN 0.606 nan 8.270 nan 0.000 0.429 90 Q N 0.812 120.550 119.800 -0.104 0.000 2.061 90 Q HA -0.196 4.151 4.340 0.012 0.000 0.204 90 Q C 2.062 177.993 176.000 -0.114 0.000 0.984 90 Q CA 1.221 56.968 55.803 -0.094 0.000 0.846 90 Q CB -0.076 28.621 28.738 -0.069 0.000 0.902 90 Q HN 0.396 nan 8.270 nan 0.000 0.421 91 L N 0.216 121.367 121.223 -0.119 0.000 2.083 91 L HA -0.163 4.184 4.340 0.012 0.000 0.209 91 L C 2.638 179.397 176.870 -0.185 0.000 1.083 91 L CA 0.905 55.658 54.840 -0.144 0.000 0.752 91 L CB -0.701 41.270 42.059 -0.147 0.000 0.899 91 L HN 0.317 nan 8.230 nan 0.000 0.433 92 A N 0.309 123.025 122.820 -0.172 0.000 1.883 92 A HA -0.205 4.122 4.320 0.012 0.000 0.217 92 A C 2.574 180.065 177.584 -0.155 0.000 1.186 92 A CA 1.865 53.805 52.037 -0.161 0.000 0.624 92 A CB -0.749 18.171 19.000 -0.133 0.000 0.822 92 A HN 0.399 nan 8.150 nan 0.000 0.444 93 A N -0.527 122.204 122.820 -0.148 0.000 1.908 93 A HA -0.107 4.221 4.320 0.012 0.000 0.218 93 A C 2.459 179.906 177.584 -0.229 0.000 1.181 93 A CA 2.227 54.174 52.037 -0.151 0.000 0.627 93 A CB -0.938 17.987 19.000 -0.125 0.000 0.818 93 A HN 0.474 nan 8.150 nan 0.000 0.445 94 S N -0.101 115.430 115.700 -0.282 0.000 2.356 94 S HA -0.058 4.419 4.470 0.012 0.000 0.223 94 S C 2.346 176.556 174.600 -0.650 0.000 1.032 94 S CA 1.239 59.125 58.200 -0.523 0.000 1.005 94 S CB -0.577 62.420 63.200 -0.339 0.000 0.867 94 S HN 0.833 nan 8.310 nan 0.000 0.449 95 A N 1.885 124.494 122.820 -0.353 0.000 1.917 95 A HA -0.220 4.107 4.320 0.012 0.000 0.219 95 A C 2.005 179.560 177.584 -0.049 0.000 1.182 95 A CA 2.233 54.111 52.037 -0.265 0.000 0.633 95 A CB -0.613 18.166 19.000 -0.370 0.000 0.819 95 A HN 0.409 nan 8.150 nan 0.000 0.448 96 K N 0.129 120.468 120.400 -0.102 0.000 2.002 96 K HA -0.117 4.210 4.320 0.012 0.000 0.209 96 K C 2.100 178.671 176.600 -0.048 0.000 1.048 96 K CA 1.838 58.103 56.287 -0.037 0.000 0.930 96 K CB -0.376 32.091 32.500 -0.055 0.000 0.714 96 K HN 0.463 nan 8.250 nan 0.000 0.438 97 R N -0.903 119.489 120.500 -0.181 0.000 2.127 97 R HA -0.153 4.194 4.340 0.012 0.000 0.238 97 R C 1.797 178.081 176.300 -0.027 0.000 1.134 97 R CA 1.607 57.602 56.100 -0.174 0.000 0.975 97 R CB -0.410 29.695 30.300 -0.324 0.000 0.865 97 R HN 0.320 nan 8.270 nan 0.000 0.447 98 Y N -0.512 119.859 120.300 0.117 0.000 2.546 98 Y HA 0.212 4.763 4.550 0.003 0.000 0.287 98 Y C 1.585 177.579 175.900 0.156 0.000 1.158 98 Y CA 0.220 58.420 58.100 0.168 0.000 1.307 98 Y CB -0.158 38.476 38.460 0.291 0.000 1.036 98 Y HN 0.270 nan 8.280 nan 0.000 0.532 99 G N -0.402 108.556 108.800 0.263 0.000 2.149 99 G HA2 -0.292 3.675 3.960 0.012 0.000 0.235 99 G HA3 -0.292 3.675 3.960 0.012 0.000 0.235 99 G C -0.077 174.889 174.900 0.109 0.000 1.018 99 G CA -0.463 44.722 45.100 0.142 0.000 0.728 99 G HN 0.144 nan 8.290 nan 0.000 0.508 100 F N 0.606 120.589 119.950 0.056 0.000 2.539 100 F HA 0.260 4.798 4.527 0.019 0.000 0.340 100 F C 1.692 177.507 175.800 0.025 0.000 1.185 100 F CA 0.392 58.413 58.000 0.035 0.000 1.333 100 F CB 0.541 39.558 39.000 0.027 0.000 1.152 100 F HN 0.065 nan 8.300 nan 0.000 0.602 101 D N 0.759 121.254 120.400 0.158 0.000 2.289 101 D HA 0.216 4.863 4.640 0.012 0.000 0.207 101 D C 0.307 176.683 176.300 0.128 0.000 0.966 101 D CA 0.843 54.905 54.000 0.104 0.000 0.868 101 D CB 0.343 41.178 40.800 0.058 0.000 0.943 101 D HN 0.406 nan 8.370 nan 0.000 0.514 102 A N 0.142 123.067 122.820 0.174 0.000 2.601 102 A HA 0.534 4.861 4.320 0.012 0.000 0.291 102 A C -0.837 176.816 177.584 0.115 0.000 1.075 102 A CA -0.696 51.426 52.037 0.141 0.000 0.671 102 A CB 1.311 20.400 19.000 0.149 0.000 1.277 102 A HN -0.050 nan 8.150 nan 0.000 0.417 103 V N -1.725 118.234 119.914 0.074 0.000 3.103 103 V HA 1.009 5.136 4.120 0.012 0.000 0.318 103 V C -0.053 176.087 176.094 0.076 0.000 1.114 103 V CA -0.289 62.015 62.300 0.007 0.000 1.020 103 V CB 1.563 33.367 31.823 -0.032 0.000 1.085 103 V HN 1.711 nan 8.190 nan 0.000 0.446 104 S N 0.152 115.884 115.700 0.055 0.000 2.550 104 S HA 0.881 5.358 4.470 0.012 0.000 0.270 104 S C -0.950 173.798 174.600 0.247 0.000 1.145 104 S CA 0.082 58.424 58.200 0.237 0.000 0.852 104 S CB 1.635 65.042 63.200 0.345 0.000 1.119 104 S HN 2.234 nan 8.310 nan 0.000 0.465 105 A N 2.485 125.592 122.820 0.478 0.000 2.437 105 A HA 0.681 5.008 4.320 0.012 0.000 0.293 105 A C -0.466 177.566 177.584 0.746 0.000 1.038 105 A CA -0.531 51.781 52.037 0.457 0.000 0.708 105 A CB 1.323 20.412 19.000 0.148 0.000 1.251 105 A HN 1.150 nan 8.150 nan 0.000 0.409 106 V N 2.999 123.466 119.914 0.921 0.000 2.763 106 V HA 0.347 4.474 4.120 0.012 0.000 0.306 106 V C 1.125 177.474 176.094 0.426 0.000 1.059 106 V CA 0.896 63.509 62.300 0.522 0.000 1.138 106 V CB 1.019 33.097 31.823 0.425 0.000 0.940 106 V HN 1.359 nan 8.190 nan 0.000 0.489 107 T N 7.092 121.852 114.554 0.344 0.000 2.871 107 T HA 0.169 4.527 4.350 0.012 0.000 0.296 107 T C -2.300 172.588 174.700 0.314 0.000 0.998 107 T CA -0.926 61.381 62.100 0.344 0.000 1.162 107 T CB 0.498 69.477 68.868 0.185 0.000 0.947 107 T HN 0.709 nan 8.240 nan 0.000 0.536 108 P HA 0.224 nan 4.420 nan 0.000 0.268 108 P C -0.447 177.028 177.300 0.291 0.000 1.205 108 P CA -0.316 62.770 63.100 -0.024 0.000 0.771 108 P CB 0.271 31.618 31.700 -0.589 0.000 0.858 109 F N 0.697 120.767 119.950 0.199 0.000 2.746 109 F HA 0.539 5.073 4.527 0.011 0.000 0.378 109 F C 1.476 177.362 175.800 0.143 0.000 1.165 109 F CA -1.292 56.788 58.000 0.134 0.000 1.089 109 F CB -0.169 38.823 39.000 -0.012 0.000 1.439 109 F HN 0.423 nan 8.300 nan 0.000 0.516 110 Y N -1.002 119.402 120.300 0.174 0.000 2.736 110 Y HA -0.389 4.173 4.550 0.020 0.000 0.479 110 Y C -0.483 175.260 175.900 -0.262 0.000 1.110 110 Y CA 1.635 59.663 58.100 -0.119 0.000 2.900 110 Y CB -1.639 36.629 38.460 -0.320 0.000 1.048 110 Y HN 0.536 nan 8.280 nan 0.000 0.588 111 Y N 4.068 124.308 120.300 -0.101 0.000 2.335 111 Y HA 0.380 4.934 4.550 0.006 0.000 0.331 111 Y C -1.978 173.445 175.900 -0.795 0.000 1.094 111 Y CA -2.523 55.290 58.100 -0.478 0.000 1.253 111 Y CB -0.094 38.014 38.460 -0.585 0.000 1.203 111 Y HN -0.017 nan 8.280 nan 0.000 0.508 112 P HA 0.079 nan 4.420 nan 0.000 0.271 112 P C -1.099 175.894 177.300 -0.512 0.000 1.226 112 P CA 0.282 63.197 63.100 -0.308 0.000 0.765 112 P CB 0.225 31.841 31.700 -0.139 0.000 0.835 113 F N 0.237 120.207 119.950 0.033 0.000 2.522 113 F HA 0.396 4.928 4.527 0.009 0.000 0.324 113 F C 1.163 176.979 175.800 0.028 0.000 1.077 113 F CA -0.695 57.249 58.000 -0.094 0.000 0.944 113 F CB 1.098 39.846 39.000 -0.420 0.000 1.175 113 F HN 0.181 nan 8.300 nan 0.000 0.468 114 S N 1.429 117.260 115.700 0.217 0.000 2.600 114 S HA 0.088 4.565 4.470 0.012 0.000 0.265 114 S C 0.871 175.678 174.600 0.345 0.000 1.325 114 S CA -0.416 57.925 58.200 0.235 0.000 1.002 114 S CB 0.316 63.610 63.200 0.157 0.000 0.921 114 S HN 0.608 nan 8.310 nan 0.000 0.554 115 F N 1.169 121.259 119.950 0.233 0.000 2.134 115 F HA -0.051 4.483 4.527 0.013 0.000 0.299 115 F C 2.433 178.358 175.800 0.209 0.000 1.097 115 F CA 2.055 60.209 58.000 0.257 0.000 1.264 115 F CB -0.597 38.495 39.000 0.153 0.000 1.001 115 F HN 0.951 nan 8.300 nan 0.000 0.479 116 E N 0.079 120.291 120.200 0.020 0.000 2.085 116 E HA -0.255 4.102 4.350 0.012 0.000 0.194 116 E C 2.038 178.577 176.600 -0.101 0.000 0.994 116 E CA 1.697 58.044 56.400 -0.089 0.000 0.801 116 E CB -0.214 29.498 29.700 0.019 0.000 0.743 116 E HN 0.610 nan 8.360 nan 0.000 0.453 117 E N -0.790 119.381 120.200 -0.050 0.000 2.110 117 E HA -0.198 4.160 4.350 0.012 0.000 0.193 117 E C 1.985 178.468 176.600 -0.194 0.000 0.988 117 E CA 1.270 57.600 56.400 -0.116 0.000 0.804 117 E CB -0.147 29.498 29.700 -0.092 0.000 0.745 117 E HN 0.467 nan 8.360 nan 0.000 0.458 118 H N -0.484 118.537 119.070 -0.082 0.000 2.319 118 H HA -0.140 4.423 4.556 0.012 0.000 0.299 118 H C 2.273 177.617 175.328 0.027 0.000 1.092 118 H CA 1.577 57.605 56.048 -0.032 0.000 1.302 118 H CB -0.154 29.658 29.762 0.084 0.000 1.373 118 H HN 0.193 nan 8.280 nan 0.000 0.497 119 C N 0.466 119.709 119.300 -0.094 0.000 2.413 119 C HA -0.145 4.322 4.460 0.012 0.000 0.276 119 C C 2.335 177.343 174.990 0.030 0.000 1.236 119 C CA 1.061 60.027 59.018 -0.087 0.000 1.735 119 C CB -0.454 27.106 27.740 -0.301 0.000 2.031 119 C HN 0.637 nan 8.230 nan 0.000 0.474 120 D N -0.870 119.518 120.400 -0.021 0.000 2.144 120 D HA -0.125 4.522 4.640 0.012 0.000 0.199 120 D C 1.744 178.040 176.300 -0.006 0.000 0.984 120 D CA 1.391 55.380 54.000 -0.017 0.000 0.834 120 D CB -0.591 40.182 40.800 -0.044 0.000 0.955 120 D HN 0.674 nan 8.370 nan 0.000 0.465 121 H N -0.570 118.414 119.070 -0.144 0.000 2.290 121 H HA -0.173 4.388 4.556 0.008 0.000 0.298 121 H C 1.762 176.966 175.328 -0.206 0.000 1.087 121 H CA 1.787 57.693 56.048 -0.236 0.000 1.291 121 H CB -0.297 29.244 29.762 -0.368 0.000 1.369 121 H HN 0.133 nan 8.280 nan 0.000 0.492 122 Y N 0.529 120.857 120.300 0.045 0.000 2.181 122 Y HA -0.155 4.405 4.550 0.017 0.000 0.288 122 Y C 2.813 178.687 175.900 -0.043 0.000 1.146 122 Y CA 1.602 59.701 58.100 -0.002 0.000 1.164 122 Y CB -0.236 38.263 38.460 0.066 0.000 0.982 122 Y HN 0.146 nan 8.280 nan 0.000 0.515 123 R N -0.294 120.269 120.500 0.106 0.000 2.091 123 R HA -0.208 4.139 4.340 0.012 0.000 0.238 123 R C 2.487 178.778 176.300 -0.016 0.000 1.136 123 R CA 1.312 57.436 56.100 0.040 0.000 0.959 123 R CB -0.687 29.625 30.300 0.021 0.000 0.856 123 R HN 0.353 nan 8.270 nan 0.000 0.437 124 A N 1.021 123.799 122.820 -0.069 0.000 1.898 124 A HA -0.109 4.218 4.320 0.012 0.000 0.216 124 A C 2.144 179.651 177.584 -0.128 0.000 1.181 124 A CA 1.131 53.106 52.037 -0.105 0.000 0.620 124 A CB -0.373 18.543 19.000 -0.139 0.000 0.819 124 A HN 0.177 nan 8.150 nan 0.000 0.442 125 I N -0.416 120.044 120.570 -0.182 0.000 2.252 125 I HA -0.218 3.959 4.170 0.012 0.000 0.245 125 I C 2.239 178.312 176.117 -0.075 0.000 1.102 125 I CA 1.063 62.259 61.300 -0.173 0.000 1.385 125 I CB -0.317 37.528 38.000 -0.259 0.000 1.064 125 I HN 0.276 nan 8.210 nan 0.000 0.414 126 I N 0.895 121.454 120.570 -0.018 0.000 2.208 126 I HA -0.360 3.818 4.170 0.012 0.000 0.245 126 I C 2.216 178.331 176.117 -0.004 0.000 1.097 126 I CA 1.883 63.193 61.300 0.018 0.000 1.363 126 I CB -0.428 37.604 38.000 0.053 0.000 1.051 126 I HN 0.280 nan 8.210 nan 0.000 0.413 127 D N 0.294 120.682 120.400 -0.020 0.000 2.104 127 D HA -0.170 4.477 4.640 0.012 0.000 0.194 127 D C 2.192 178.471 176.300 -0.036 0.000 0.994 127 D CA 1.523 55.508 54.000 -0.025 0.000 0.830 127 D CB 0.127 40.908 40.800 -0.031 0.000 0.959 127 D HN 0.122 nan 8.370 nan 0.000 0.452 128 S N -0.638 115.029 115.700 -0.055 0.000 2.453 128 S HA -0.005 4.472 4.470 0.012 0.000 0.231 128 S C 1.879 176.443 174.600 -0.060 0.000 1.005 128 S CA 0.699 58.860 58.200 -0.065 0.000 0.949 128 S CB -0.070 63.077 63.200 -0.089 0.000 0.774 128 S HN 0.435 nan 8.310 nan 0.000 0.510 129 A N 1.075 123.867 122.820 -0.047 0.000 2.168 129 A HA 0.078 4.405 4.320 0.012 0.000 0.215 129 A C 0.854 178.431 177.584 -0.011 0.000 1.152 129 A CA 0.684 52.702 52.037 -0.032 0.000 0.716 129 A CB -0.448 18.544 19.000 -0.012 0.000 0.794 129 A HN 0.376 nan 8.150 nan 0.000 0.465 130 D N -2.580 117.814 120.400 -0.011 0.000 2.692 130 D HA -0.128 4.519 4.640 0.012 0.000 0.233 130 D C 0.959 177.268 176.300 0.015 0.000 1.172 130 D CA 1.978 55.976 54.000 -0.004 0.000 0.636 130 D CB -1.387 39.404 40.800 -0.015 0.000 1.028 130 D HN 1.184 nan 8.370 nan 0.000 0.419 131 G N -1.581 107.237 108.800 0.030 0.000 2.316 131 G HA2 -0.220 3.747 3.960 0.012 0.000 0.203 131 G HA3 -0.220 3.747 3.960 0.012 0.000 0.203 131 G C 0.063 175.013 174.900 0.082 0.000 0.999 131 G CA -0.134 44.998 45.100 0.053 0.000 0.649 131 G HN 0.422 nan 8.290 nan 0.000 0.489 132 L N 4.085 125.350 121.223 0.069 0.000 2.462 132 L HA 0.396 4.743 4.340 0.012 0.000 0.272 132 L C -1.227 175.701 176.870 0.096 0.000 1.166 132 L CA -1.327 53.563 54.840 0.085 0.000 0.880 132 L CB 0.119 42.221 42.059 0.070 0.000 1.142 132 L HN 0.076 nan 8.230 nan 0.000 0.473 133 P HA 0.111 nan 4.420 nan 0.000 0.270 133 P C -0.701 176.672 177.300 0.122 0.000 1.223 133 P CA -0.579 62.597 63.100 0.128 0.000 0.785 133 P CB 0.709 32.488 31.700 0.132 0.000 0.923 134 M N 2.533 122.211 119.600 0.130 0.000 2.300 134 M HA 0.330 4.817 4.480 0.012 0.000 0.348 134 M C -1.465 174.931 176.300 0.161 0.000 1.151 134 M CA -0.525 54.864 55.300 0.149 0.000 1.046 134 M CB 1.155 33.852 32.600 0.162 0.000 1.647 134 M HN -0.012 nan 8.290 nan 0.000 0.451 135 V N 6.158 126.198 119.914 0.210 0.000 2.294 135 V HA 0.347 4.474 4.120 0.012 0.000 0.272 135 V C -0.355 175.904 176.094 0.276 0.000 1.027 135 V CA -0.926 61.520 62.300 0.243 0.000 0.823 135 V CB 0.858 32.876 31.823 0.325 0.000 1.030 135 V HN 0.747 nan 8.190 nan 0.000 0.457 136 V N 5.450 125.461 119.914 0.161 0.000 2.673 136 V HA 0.043 4.170 4.120 0.012 0.000 0.303 136 V C -0.273 176.001 176.094 0.300 0.000 1.046 136 V CA 0.105 62.481 62.300 0.127 0.000 1.126 136 V CB 0.416 32.143 31.823 -0.161 0.000 0.934 136 V HN 0.734 nan 8.190 nan 0.000 0.487 137 Y N 5.992 126.448 120.300 0.261 0.000 2.345 137 Y HA 0.392 4.948 4.550 0.009 0.000 0.331 137 Y C -0.096 175.910 175.900 0.177 0.000 0.959 137 Y CA -1.798 56.432 58.100 0.216 0.000 1.204 137 Y CB 1.132 39.781 38.460 0.315 0.000 1.135 137 Y HN 0.741 nan 8.280 nan 0.000 0.477 138 N N 7.413 126.231 118.700 0.196 0.000 2.476 138 N HA 0.396 5.143 4.740 0.012 0.000 0.257 138 N C -1.533 173.928 175.510 -0.081 0.000 0.970 138 N CA -0.286 52.770 53.050 0.010 0.000 0.938 138 N CB 0.809 39.322 38.487 0.043 0.000 1.144 138 N HN 0.829 nan 8.380 nan 0.000 0.500 139 I N 5.908 126.348 120.570 -0.216 0.000 2.796 139 I HA 0.350 4.527 4.170 0.012 0.000 0.277 139 I C -2.226 173.830 176.117 -0.102 0.000 1.331 139 I CA -2.172 59.015 61.300 -0.188 0.000 0.983 139 I CB 1.585 39.398 38.000 -0.313 0.000 1.410 139 I HN 0.426 nan 8.210 nan 0.000 0.561 140 P HA -0.115 nan 4.420 nan 0.000 0.218 140 P C 1.511 178.814 177.300 0.005 0.000 1.148 140 P CA 1.302 64.398 63.100 -0.006 0.000 0.822 140 P CB 0.211 31.923 31.700 0.020 0.000 0.784 141 A N -1.017 121.829 122.820 0.042 0.000 1.972 141 A HA -0.124 4.203 4.320 0.012 0.000 0.219 141 A C 2.080 179.667 177.584 0.004 0.000 1.169 141 A CA 1.415 53.485 52.037 0.054 0.000 0.635 141 A CB -1.243 17.843 19.000 0.143 0.000 0.810 141 A HN 0.163 nan 8.150 nan 0.000 0.446 142 L N -0.969 120.232 121.223 -0.037 0.000 2.467 142 L HA 0.003 4.350 4.340 0.012 0.000 0.213 142 L C 2.747 179.508 176.870 -0.183 0.000 1.053 142 L CA 1.050 55.826 54.840 -0.106 0.000 0.847 142 L CB -0.325 41.666 42.059 -0.113 0.000 1.075 142 L HN 0.500 nan 8.230 nan 0.000 0.479 143 S N -0.090 115.515 115.700 -0.157 0.000 2.436 143 S HA -0.003 4.474 4.470 0.012 0.000 0.228 143 S C 1.743 176.345 174.600 0.003 0.000 1.014 143 S CA 0.779 58.918 58.200 -0.101 0.000 0.950 143 S CB -0.055 63.126 63.200 -0.032 0.000 0.784 143 S HN 0.523 nan 8.310 nan 0.000 0.504 144 G N 0.367 109.158 108.800 -0.016 0.000 2.189 144 G HA2 -0.249 3.718 3.960 0.012 0.000 0.267 144 G HA3 -0.249 3.718 3.960 0.012 0.000 0.267 144 G C 0.078 174.994 174.900 0.026 0.000 0.975 144 G CA 0.292 45.392 45.100 0.001 0.000 0.644 144 G HN 0.795 nan 8.290 nan 0.000 0.537 145 V N 1.087 121.025 119.914 0.040 0.000 2.406 145 V HA 0.394 4.521 4.120 0.012 0.000 0.272 145 V C 0.520 176.620 176.094 0.009 0.000 1.043 145 V CA -0.183 62.143 62.300 0.044 0.000 0.915 145 V CB 1.485 33.333 31.823 0.042 0.000 0.988 145 V HN 0.276 nan 8.190 nan 0.000 0.466 146 K N 6.323 126.731 120.400 0.013 0.000 2.432 146 K HA 0.466 4.793 4.320 0.012 0.000 0.226 146 K C -0.786 175.806 176.600 -0.014 0.000 1.057 146 K CA -0.350 55.938 56.287 0.001 0.000 1.034 146 K CB 0.835 33.339 32.500 0.006 0.000 1.561 146 K HN 0.539 nan 8.250 nan 0.000 0.492 147 L N 1.890 123.096 121.223 -0.029 0.000 2.397 147 L HA 0.120 4.467 4.340 0.012 0.000 0.271 147 L C 1.309 178.132 176.870 -0.078 0.000 1.148 147 L CA -0.231 54.572 54.840 -0.062 0.000 0.825 147 L CB 0.493 42.525 42.059 -0.045 0.000 1.117 147 L HN 0.520 nan 8.230 nan 0.000 0.456 148 T N -0.624 113.853 114.554 -0.129 0.000 2.788 148 T HA 0.132 4.490 4.350 0.012 0.000 0.287 148 T C 0.957 175.589 174.700 -0.114 0.000 1.007 148 T CA -0.717 61.314 62.100 -0.115 0.000 1.005 148 T CB 1.000 69.788 68.868 -0.133 0.000 1.012 148 T HN 0.485 nan 8.240 nan 0.000 0.530 149 L N 0.701 121.868 121.223 -0.094 0.000 2.042 149 L HA -0.012 4.335 4.340 0.012 0.000 0.210 149 L C 2.201 179.029 176.870 -0.071 0.000 1.076 149 L CA 2.354 57.145 54.840 -0.082 0.000 0.749 149 L CB -1.302 40.696 42.059 -0.100 0.000 0.893 149 L HN 0.967 nan 8.230 nan 0.000 0.432 150 D N -1.360 118.983 120.400 -0.095 0.000 2.123 150 D HA -0.250 4.397 4.640 0.012 0.000 0.196 150 D C 2.133 178.345 176.300 -0.147 0.000 0.992 150 D CA 1.523 55.468 54.000 -0.092 0.000 0.833 150 D CB 0.002 40.740 40.800 -0.104 0.000 0.954 150 D HN 0.562 nan 8.370 nan 0.000 0.455 151 Q N -0.452 119.165 119.800 -0.306 0.000 2.079 151 Q HA -0.053 4.294 4.340 0.012 0.000 0.200 151 Q C 2.453 178.389 176.000 -0.106 0.000 0.974 151 Q CA 0.869 56.312 55.803 -0.601 0.000 0.840 151 Q CB 0.022 28.176 28.738 -0.974 0.000 0.898 151 Q HN 0.437 nan 8.270 nan 0.000 0.430 152 I N 1.223 121.760 120.570 -0.055 0.000 2.208 152 I HA -0.303 3.874 4.170 0.012 0.000 0.245 152 I C 1.717 177.862 176.117 0.047 0.000 1.097 152 I CA 0.792 62.099 61.300 0.012 0.000 1.363 152 I CB -0.325 37.669 38.000 -0.009 0.000 1.051 152 I HN 0.254 nan 8.210 nan 0.000 0.413 153 N N 0.390 119.145 118.700 0.092 0.000 2.120 153 N HA -0.144 4.604 4.740 0.012 0.000 0.188 153 N C 1.850 177.465 175.510 0.175 0.000 1.024 153 N CA 1.767 54.942 53.050 0.209 0.000 0.852 153 N CB -0.671 37.935 38.487 0.198 0.000 1.003 153 N HN 0.294 nan 8.380 nan 0.000 0.424 154 T N 1.899 116.556 114.554 0.172 0.000 2.708 154 T HA 0.020 4.377 4.350 0.012 0.000 0.266 154 T C 2.132 176.948 174.700 0.194 0.000 1.037 154 T CA 0.589 62.826 62.100 0.227 0.000 1.146 154 T CB -0.235 68.862 68.868 0.381 0.000 0.865 154 T HN 0.124 nan 8.240 nan 0.000 0.435 155 L N 1.371 122.716 121.223 0.204 0.000 2.046 155 L HA -0.077 4.270 4.340 0.012 0.000 0.208 155 L C 2.664 179.511 176.870 -0.039 0.000 1.077 155 L CA 1.186 56.053 54.840 0.044 0.000 0.747 155 L CB -0.681 41.361 42.059 -0.028 0.000 0.896 155 L HN 0.269 nan 8.230 nan 0.000 0.432 156 V N -3.993 115.885 119.914 -0.059 0.000 3.380 156 V HA -0.047 4.081 4.120 0.012 0.000 0.268 156 V C 1.831 177.965 176.094 0.067 0.000 1.168 156 V CA 1.379 63.609 62.300 -0.118 0.000 1.156 156 V CB -0.934 30.681 31.823 -0.346 0.000 0.785 156 V HN 0.568 nan 8.190 nan 0.000 0.487 157 T N -2.136 112.479 114.554 0.101 0.000 3.092 157 T HA 0.415 4.772 4.350 0.012 0.000 0.258 157 T C 0.454 175.205 174.700 0.084 0.000 1.031 157 T CA -0.327 61.857 62.100 0.140 0.000 0.925 157 T CB -0.456 68.502 68.868 0.150 0.000 1.036 157 T HN 0.399 nan 8.240 nan 0.000 0.544 158 L N 2.230 123.495 121.223 0.070 0.000 2.485 158 L HA 0.265 4.613 4.340 0.012 0.000 0.275 158 L C -2.119 174.785 176.870 0.057 0.000 1.207 158 L CA -1.931 52.942 54.840 0.056 0.000 0.855 158 L CB -0.113 41.975 42.059 0.048 0.000 1.114 158 L HN -0.006 nan 8.230 nan 0.000 0.485 159 P HA 0.030 nan 4.420 nan 0.000 0.263 159 P C 0.726 178.058 177.300 0.054 0.000 1.195 159 P CA 0.825 63.947 63.100 0.037 0.000 0.762 159 P CB 0.733 32.447 31.700 0.023 0.000 0.799 160 G N 1.474 110.314 108.800 0.067 0.000 2.213 160 G HA2 -0.211 3.756 3.960 0.012 0.000 0.236 160 G HA3 -0.211 3.756 3.960 0.012 0.000 0.236 160 G C 0.050 175.018 174.900 0.114 0.000 0.991 160 G CA -0.237 44.916 45.100 0.088 0.000 0.629 160 G HN 0.528 nan 8.290 nan 0.000 0.517 161 V N 1.541 121.523 119.914 0.114 0.000 2.455 161 V HA 0.559 4.686 4.120 0.012 0.000 0.273 161 V C 1.494 177.688 176.094 0.165 0.000 1.045 161 V CA 1.110 63.478 62.300 0.113 0.000 0.976 161 V CB 1.297 33.157 31.823 0.062 0.000 0.993 161 V HN 0.675 nan 8.190 nan 0.000 0.475 162 G N 3.131 112.006 108.800 0.125 0.000 3.079 162 G HA2 0.635 4.602 3.960 0.012 0.000 0.233 162 G HA3 0.635 4.602 3.960 0.012 0.000 0.233 162 G C 0.190 175.089 174.900 -0.003 0.000 1.062 162 G CA 0.714 45.883 45.100 0.114 0.000 0.809 162 G HN 1.033 nan 8.290 nan 0.000 0.535 163 A N -0.861 121.943 122.820 -0.026 0.000 2.601 163 A HA 0.737 5.064 4.320 0.012 0.000 0.291 163 A C -2.060 175.503 177.584 -0.036 0.000 1.075 163 A CA -0.496 51.493 52.037 -0.079 0.000 0.671 163 A CB 1.302 20.324 19.000 0.036 0.000 1.277 163 A HN 0.642 nan 8.150 nan 0.000 0.417 167 T N 1.784 116.308 114.554 -0.050 0.000 3.579 167 T HA 0.550 4.907 4.350 0.012 0.000 0.328 167 T C -0.625 173.925 174.700 -0.250 0.000 1.481 167 T CA 0.121 62.024 62.100 -0.328 0.000 1.144 167 T CB 0.149 68.809 68.868 -0.346 0.000 1.205 167 T HN 0.373 nan 8.240 nan 0.000 0.812 168 S N 0.747 116.443 115.700 -0.005 0.000 2.548 168 S HA 0.584 5.061 4.470 0.012 0.000 0.276 168 S C 1.051 175.862 174.600 0.351 0.000 1.129 168 S CA -0.597 57.744 58.200 0.235 0.000 0.931 168 S CB 1.430 64.701 63.200 0.117 0.000 1.068 168 S HN 0.505 nan 8.310 nan 0.000 0.480 169 G N 1.707 110.721 108.800 0.357 0.000 3.088 169 G HA2 0.103 4.070 3.960 0.012 0.000 0.212 169 G HA3 0.103 4.070 3.960 0.012 0.000 0.212 169 G C 0.093 175.066 174.900 0.121 0.000 1.173 169 G CA -0.119 45.097 45.100 0.194 0.000 0.779 169 G HN 0.682 nan 8.290 nan 0.000 0.540 170 D N 0.936 121.408 120.400 0.119 0.000 2.402 170 D HA 0.150 4.797 4.640 0.012 0.000 0.235 170 D C 1.416 177.777 176.300 0.103 0.000 1.226 170 D CA -0.332 53.729 54.000 0.103 0.000 0.918 170 D CB 0.400 41.254 40.800 0.090 0.000 1.043 170 D HN 0.073 nan 8.370 nan 0.000 0.506 171 L N 3.484 124.773 121.223 0.109 0.000 2.558 171 L HA -0.066 4.281 4.340 0.012 0.000 0.225 171 L C 1.607 178.564 176.870 0.145 0.000 1.128 171 L CA 0.031 54.931 54.840 0.100 0.000 0.868 171 L CB -0.305 41.800 42.059 0.077 0.000 1.006 171 L HN 0.440 nan 8.230 nan 0.000 0.454 172 Y N 1.492 121.802 120.300 0.016 0.000 2.114 172 Y HA -0.311 4.246 4.550 0.012 0.000 0.284 172 Y C 2.646 178.553 175.900 0.012 0.000 1.143 172 Y CA 1.865 59.971 58.100 0.010 0.000 1.135 172 Y CB -0.422 38.043 38.460 0.008 0.000 0.980 172 Y HN 0.185 nan 8.280 nan 0.000 0.499 173 Q N -0.684 119.076 119.800 -0.066 0.000 2.124 173 Q HA -0.242 4.105 4.340 0.012 0.000 0.202 173 Q C 2.308 178.261 176.000 -0.079 0.000 0.977 173 Q CA 1.845 57.545 55.803 -0.171 0.000 0.850 173 Q CB -0.208 28.476 28.738 -0.091 0.000 0.901 173 Q HN 0.552 nan 8.270 nan 0.000 0.429 174 M N 0.801 120.396 119.600 -0.008 0.000 2.080 174 M HA -0.211 4.276 4.480 0.012 0.000 0.260 174 M C 1.920 178.217 176.300 -0.007 0.000 1.068 174 M CA 1.767 57.068 55.300 0.001 0.000 1.109 174 M CB -0.274 32.339 32.600 0.021 0.000 1.342 174 M HN 0.183 nan 8.290 nan 0.000 0.405 175 E N -0.199 120.007 120.200 0.009 0.000 2.077 175 E HA -0.235 4.122 4.350 0.012 0.000 0.193 175 E C 1.924 178.513 176.600 -0.018 0.000 0.989 175 E CA 1.664 58.073 56.400 0.016 0.000 0.800 175 E CB -0.272 29.470 29.700 0.070 0.000 0.746 175 E HN 0.725 nan 8.360 nan 0.000 0.452 176 Q N 0.038 119.786 119.800 -0.086 0.000 2.096 176 Q HA -0.146 4.201 4.340 0.012 0.000 0.204 176 Q C 2.476 178.435 176.000 -0.068 0.000 0.982 176 Q CA 1.627 57.353 55.803 -0.129 0.000 0.850 176 Q CB -0.130 28.438 28.738 -0.284 0.000 0.901 176 Q HN 0.367 nan 8.270 nan 0.000 0.422 177 I N 0.209 120.761 120.570 -0.029 0.000 2.252 177 I HA -0.265 3.912 4.170 0.012 0.000 0.245 177 I C 2.532 178.705 176.117 0.092 0.000 1.102 177 I CA 0.943 62.285 61.300 0.071 0.000 1.385 177 I CB -0.155 37.875 38.000 0.049 0.000 1.064 177 I HN 0.091 nan 8.210 nan 0.000 0.414 178 R N 1.555 122.072 120.500 0.029 0.000 2.081 178 R HA -0.185 4.162 4.340 0.012 0.000 0.235 178 R C 2.285 178.591 176.300 0.009 0.000 1.131 178 R CA 1.672 57.786 56.100 0.023 0.000 0.960 178 R CB -0.569 29.732 30.300 0.001 0.000 0.856 178 R HN 0.209 nan 8.270 nan 0.000 0.436 179 R N -0.115 120.375 120.500 -0.016 0.000 2.081 179 R HA -0.137 4.210 4.340 0.012 0.000 0.235 179 R C 1.943 178.194 176.300 -0.081 0.000 1.131 179 R CA 1.903 57.983 56.100 -0.034 0.000 0.960 179 R CB -0.270 30.013 30.300 -0.029 0.000 0.856 179 R HN 0.292 nan 8.270 nan 0.000 0.436 180 E N -0.301 119.803 120.200 -0.160 0.000 2.152 180 E HA -0.107 4.250 4.350 0.012 0.000 0.192 180 E C -0.353 175.944 176.600 -0.506 0.000 0.983 180 E CA 1.217 57.391 56.400 -0.376 0.000 0.818 180 E CB 0.219 29.602 29.700 -0.528 0.000 0.758 180 E HN 0.555 nan 8.360 nan 0.000 0.467 181 H N -0.920 118.174 119.070 0.040 0.000 2.541 181 H HA 0.238 4.802 4.556 0.013 0.000 0.246 181 H C -2.019 173.348 175.328 0.066 0.000 1.341 181 H CA -1.915 54.187 56.048 0.091 0.000 1.469 181 H CB 1.368 31.185 29.762 0.090 0.000 1.472 181 H HN 0.095 nan 8.280 nan 0.000 0.503 182 P HA -0.145 nan 4.420 nan 0.000 0.219 182 P C 0.555 177.914 177.300 0.098 0.000 1.146 182 P CA 1.180 64.332 63.100 0.086 0.000 0.808 182 P CB 0.498 32.237 31.700 0.064 0.000 0.779 183 D N -1.541 118.955 120.400 0.160 0.000 2.369 183 D HA 0.074 4.721 4.640 0.012 0.000 0.211 183 D C 0.657 177.017 176.300 0.101 0.000 1.077 183 D CA -0.200 53.884 54.000 0.141 0.000 0.842 183 D CB -0.000 40.926 40.800 0.210 0.000 0.947 183 D HN 0.125 nan 8.370 nan 0.000 0.509 184 L N 1.758 123.022 121.223 0.069 0.000 2.453 184 L HA 0.058 4.405 4.340 0.012 0.000 0.272 184 L C -0.224 176.527 176.870 -0.197 0.000 1.182 184 L CA -0.092 54.626 54.840 -0.204 0.000 0.858 184 L CB 0.988 42.797 42.059 -0.416 0.000 1.120 184 L HN -0.296 nan 8.230 nan 0.000 0.474 185 V N 6.755 126.519 119.914 -0.250 0.000 2.479 185 V HA 0.153 4.280 4.120 0.012 0.000 0.281 185 V C -0.018 175.814 176.094 -0.436 0.000 1.031 185 V CA -0.155 61.938 62.300 -0.346 0.000 1.038 185 V CB 0.833 32.437 31.823 -0.366 0.000 0.981 185 V HN 0.613 nan 8.190 nan 0.000 0.478 186 L N 7.712 128.676 121.223 -0.432 0.000 2.427 186 L HA 0.509 4.856 4.340 0.012 0.000 0.264 186 L C -1.098 175.626 176.870 -0.244 0.000 0.989 186 L CA -0.249 54.422 54.840 -0.282 0.000 0.865 186 L CB 1.060 43.025 42.059 -0.158 0.000 1.209 186 L HN 0.509 nan 8.230 nan 0.000 0.430 187 Y N 2.699 122.973 120.300 -0.043 0.000 2.350 187 Y HA 0.327 4.885 4.550 0.013 0.000 0.340 187 Y C 0.841 176.722 175.900 -0.032 0.000 1.006 187 Y CA -0.305 57.776 58.100 -0.031 0.000 1.166 187 Y CB 0.636 39.054 38.460 -0.071 0.000 1.168 187 Y HN 0.647 nan 8.280 nan 0.000 0.502 188 N N 1.614 120.405 118.700 0.151 0.000 2.452 188 N HA 0.121 4.868 4.740 0.012 0.000 0.266 188 N C 1.033 176.612 175.510 0.114 0.000 1.209 188 N CA 0.516 53.636 53.050 0.115 0.000 0.929 188 N CB 0.728 39.268 38.487 0.089 0.000 1.063 188 N HN 0.903 nan 8.380 nan 0.000 0.472 189 G N 2.305 111.108 108.800 0.006 0.000 2.719 189 G HA2 -0.048 3.919 3.960 0.012 0.000 0.211 189 G HA3 -0.048 3.919 3.960 0.012 0.000 0.211 189 G C -0.391 174.413 174.900 -0.161 0.000 1.140 189 G CA 0.151 45.161 45.100 -0.150 0.000 0.790 189 G HN 0.531 nan 8.290 nan 0.000 0.529 190 Y N 2.195 122.541 120.300 0.077 0.000 2.454 190 Y HA 0.283 4.841 4.550 0.013 0.000 0.345 190 Y C 0.716 176.702 175.900 0.143 0.000 0.970 190 Y CA -1.721 56.428 58.100 0.083 0.000 1.204 190 Y CB 1.256 39.764 38.460 0.079 0.000 1.122 190 Y HN 0.024 nan 8.280 nan 0.000 0.514 191 D N 1.023 121.587 120.400 0.273 0.000 2.182 191 D HA -0.211 4.436 4.640 0.012 0.000 0.201 191 D C 1.417 177.942 176.300 0.375 0.000 0.986 191 D CA 1.498 55.667 54.000 0.283 0.000 0.847 191 D CB -0.117 40.778 40.800 0.159 0.000 0.942 191 D HN 0.601 nan 8.370 nan 0.000 0.467 192 N N 0.917 119.780 118.700 0.272 0.000 2.521 192 N HA -0.084 4.663 4.740 0.012 0.000 0.188 192 N C 1.266 176.883 175.510 0.179 0.000 1.146 192 N CA 0.296 53.463 53.050 0.196 0.000 0.893 192 N CB -0.642 37.908 38.487 0.104 0.000 0.975 192 N HN 0.447 nan 8.380 nan 0.000 0.451 193 I N -5.955 114.755 120.570 0.233 0.000 3.966 193 I HA 0.398 4.575 4.170 0.012 0.000 0.324 193 I C 0.881 177.141 176.117 0.240 0.000 1.517 193 I CA -0.782 60.633 61.300 0.193 0.000 1.117 193 I CB -0.238 37.848 38.000 0.145 0.000 1.190 193 I HN -0.217 nan 8.210 nan 0.000 0.466 194 F N 3.071 123.130 119.950 0.181 0.000 2.063 194 F HA -0.268 4.266 4.527 0.011 0.000 0.298 194 F C 2.517 178.395 175.800 0.129 0.000 1.109 194 F CA 2.603 60.717 58.000 0.190 0.000 1.212 194 F CB -0.095 39.097 39.000 0.321 0.000 0.973 194 F HN 0.226 nan 8.300 nan 0.000 0.480 195 A N -0.679 122.277 122.820 0.226 0.000 1.883 195 A HA -0.216 4.111 4.320 0.012 0.000 0.217 195 A C 2.348 179.924 177.584 -0.014 0.000 1.186 195 A CA 2.274 54.353 52.037 0.071 0.000 0.624 195 A CB -1.350 17.717 19.000 0.112 0.000 0.822 195 A HN 0.463 nan 8.150 nan 0.000 0.444 196 S N -0.632 115.084 115.700 0.027 0.000 2.402 196 S HA -0.014 4.463 4.470 0.012 0.000 0.229 196 S C 2.017 176.611 174.600 -0.011 0.000 1.021 196 S CA 0.964 59.173 58.200 0.015 0.000 0.974 196 S CB -0.511 62.714 63.200 0.041 0.000 0.800 196 S HN 0.783 nan 8.310 nan 0.000 0.484 197 G N 1.782 110.564 108.800 -0.030 0.000 2.402 197 G HA2 -0.098 3.869 3.960 0.012 0.000 0.216 197 G HA3 -0.098 3.869 3.960 0.012 0.000 0.216 197 G C 1.318 176.144 174.900 -0.123 0.000 1.162 197 G CA 0.456 45.524 45.100 -0.053 0.000 0.777 197 G HN 0.422 nan 8.290 nan 0.000 0.539 198 L N -0.352 120.729 121.223 -0.238 0.000 2.012 198 L HA -0.060 4.288 4.340 0.012 0.000 0.210 198 L C 2.722 179.526 176.870 -0.110 0.000 1.073 198 L CA 0.588 55.294 54.840 -0.224 0.000 0.748 198 L CB -0.510 41.365 42.059 -0.307 0.000 0.891 198 L HN 0.204 nan 8.230 nan 0.000 0.431 199 L N 0.374 121.550 121.223 -0.078 0.000 2.079 199 L HA -0.157 4.190 4.340 0.012 0.000 0.210 199 L C 2.587 179.444 176.870 -0.022 0.000 1.081 199 L CA 1.983 56.801 54.840 -0.036 0.000 0.752 199 L CB -0.682 41.366 42.059 -0.018 0.000 0.896 199 L HN 0.162 nan 8.230 nan 0.000 0.433 200 A N -1.687 121.122 122.820 -0.018 0.000 2.067 200 A HA 0.279 4.606 4.320 0.012 0.000 0.219 200 A C 1.871 179.451 177.584 -0.007 0.000 1.158 200 A CA 1.304 53.342 52.037 0.001 0.000 0.661 200 A CB -0.559 18.451 19.000 0.018 0.000 0.801 200 A HN 0.708 nan 8.150 nan 0.000 0.452 201 G N -3.051 105.731 108.800 -0.031 0.000 2.935 201 G HA2 0.312 4.279 3.960 0.012 0.000 0.213 201 G HA3 0.312 4.279 3.960 0.012 0.000 0.213 201 G C 0.371 175.237 174.900 -0.056 0.000 0.984 201 G CA 0.043 45.123 45.100 -0.034 0.000 0.790 201 G HN 1.248 nan 8.290 nan 0.000 0.538 202 A N 1.246 124.021 122.820 -0.075 0.000 2.498 202 A HA 0.484 4.811 4.320 0.012 0.000 0.239 202 A C 0.996 178.510 177.584 -0.116 0.000 1.068 202 A CA 1.105 53.083 52.037 -0.099 0.000 0.766 202 A CB 0.245 19.179 19.000 -0.109 0.000 1.003 202 A HN 0.677 nan 8.150 nan 0.000 0.497 203 D N 0.430 120.760 120.400 -0.117 0.000 2.462 203 D HA 0.435 5.082 4.640 0.012 0.000 0.221 203 D C 0.411 176.680 176.300 -0.053 0.000 1.173 203 D CA 0.576 54.519 54.000 -0.095 0.000 0.831 203 D CB -0.005 40.737 40.800 -0.097 0.000 1.001 203 D HN 0.904 nan 8.370 nan 0.000 0.499 204 G N -1.761 107.029 108.800 -0.017 0.000 2.335 204 G HA2 0.554 4.521 3.960 0.012 0.000 0.291 204 G HA3 0.554 4.521 3.960 0.012 0.000 0.291 204 G C -1.093 174.007 174.900 0.334 0.000 1.261 204 G CA -0.329 44.878 45.100 0.179 0.000 0.871 204 G HN 0.584 nan 8.290 nan 0.000 0.491 205 G N -1.291 107.853 108.800 0.572 0.000 2.646 205 G HA2 0.634 4.601 3.960 0.012 0.000 0.291 205 G HA3 0.634 4.601 3.960 0.012 0.000 0.291 205 G C -1.845 173.257 174.900 0.337 0.000 1.445 205 G CA -0.594 44.845 45.100 0.566 0.000 0.814 205 G HN 0.785 nan 8.290 nan 0.000 0.495 206 I N 0.564 121.091 120.570 -0.072 0.000 2.466 206 I HA 0.702 4.879 4.170 0.012 0.000 0.289 206 I C 0.319 175.950 176.117 -0.811 0.000 1.026 206 I CA -0.565 60.422 61.300 -0.522 0.000 1.078 206 I CB 2.429 39.929 38.000 -0.834 0.000 1.249 206 I HN 0.794 nan 8.210 nan 0.000 0.429 207 G N 2.146 110.078 108.800 -1.448 0.000 2.733 207 G HA2 0.370 4.337 3.960 0.012 0.000 0.297 207 G HA3 0.370 4.337 3.960 0.012 0.000 0.297 207 G C 0.308 174.647 174.900 -0.934 0.000 1.422 207 G CA -0.099 44.179 45.100 -1.369 0.000 0.942 207 G HN 0.603 nan 8.290 nan 0.000 0.510 208 S N -0.257 115.173 115.700 -0.449 0.000 2.383 208 S HA -0.163 4.314 4.470 0.012 0.000 0.227 208 S C 2.264 176.788 174.600 -0.128 0.000 1.026 208 S CA 2.230 60.302 58.200 -0.214 0.000 0.981 208 S CB -0.629 62.567 63.200 -0.008 0.000 0.818 208 S HN 1.219 nan 8.310 nan 0.000 0.472 209 T N -1.859 112.643 114.554 -0.087 0.000 3.118 209 T HA 0.064 4.421 4.350 0.012 0.000 0.260 209 T C 1.337 176.127 174.700 0.149 0.000 1.139 209 T CA 0.234 62.373 62.100 0.065 0.000 1.085 209 T CB -0.693 68.263 68.868 0.146 0.000 0.934 209 T HN 0.373 nan 8.240 nan 0.000 0.518 210 Y N 2.480 122.667 120.300 -0.188 0.000 2.403 210 Y HA 0.073 4.631 4.550 0.014 0.000 0.291 210 Y C 2.331 178.193 175.900 -0.063 0.000 1.143 210 Y CA -0.616 57.380 58.100 -0.173 0.000 1.257 210 Y CB -1.191 37.113 38.460 -0.260 0.000 0.984 210 Y HN 0.362 nan 8.280 nan 0.000 0.550 211 N N 0.760 119.531 118.700 0.118 0.000 2.205 211 N HA -0.143 4.605 4.740 0.012 0.000 0.186 211 N C 1.682 177.339 175.510 0.245 0.000 1.015 211 N CA 1.907 55.046 53.050 0.148 0.000 0.862 211 N CB -0.134 38.404 38.487 0.085 0.000 0.986 211 N HN 0.573 nan 8.380 nan 0.000 0.429 212 I N -2.708 117.960 120.570 0.164 0.000 4.181 212 I HA 0.249 4.426 4.170 0.012 0.000 0.331 212 I C 1.099 177.184 176.117 -0.053 0.000 1.312 212 I CA 0.128 61.546 61.300 0.196 0.000 1.146 212 I CB 0.290 38.377 38.000 0.145 0.000 1.074 212 I HN -0.101 nan 8.210 nan 0.000 0.402 213 M N -0.491 118.918 119.600 -0.318 0.000 4.752 213 M HA 0.517 5.004 4.480 0.012 0.000 0.582 213 M C 0.764 176.557 176.300 -0.844 0.000 2.135 213 M CA -0.073 54.579 55.300 -1.080 0.000 0.515 213 M CB -0.062 32.090 32.600 -0.748 0.000 1.472 213 M HN -0.058 nan 8.290 nan 0.000 0.624 214 G N 1.659 110.229 108.800 -0.383 0.000 2.450 214 G HA2 -0.229 3.738 3.960 0.012 0.000 0.220 214 G HA3 -0.229 3.738 3.960 0.012 0.000 0.220 214 G C 0.891 175.679 174.900 -0.187 0.000 1.130 214 G CA 1.448 46.444 45.100 -0.173 0.000 0.760 214 G HN 0.953 nan 8.290 nan 0.000 0.557 215 W N 0.898 122.154 121.300 -0.074 0.000 2.374 215 W HA 0.064 4.732 4.660 0.012 0.000 0.288 215 W C 2.311 178.751 176.519 -0.133 0.000 1.218 215 W CA 0.627 57.915 57.345 -0.095 0.000 1.245 215 W CB -0.344 29.065 29.460 -0.085 0.000 1.126 215 W HN 0.032 nan 8.180 nan 0.000 0.545 216 R N -0.342 119.776 120.500 -0.637 0.000 2.081 216 R HA -0.160 4.187 4.340 0.012 0.000 0.235 216 R C 2.123 178.098 176.300 -0.542 0.000 1.131 216 R CA 2.029 57.801 56.100 -0.545 0.000 0.960 216 R CB -0.997 28.829 30.300 -0.790 0.000 0.856 216 R HN 0.297 nan 8.270 nan 0.000 0.436 217 Y N 0.663 120.652 120.300 -0.517 0.000 2.200 217 Y HA -0.189 4.369 4.550 0.013 0.000 0.290 217 Y C 2.599 178.299 175.900 -0.333 0.000 1.137 217 Y CA 0.999 58.672 58.100 -0.712 0.000 1.163 217 Y CB -0.370 37.244 38.460 -1.410 0.000 0.988 217 Y HN -0.036 nan 8.280 nan 0.000 0.518 218 Q N 0.172 119.910 119.800 -0.104 0.000 2.133 218 Q HA -0.152 4.196 4.340 0.012 0.000 0.208 218 Q C 2.566 178.592 176.000 0.043 0.000 0.991 218 Q CA 1.891 57.701 55.803 0.012 0.000 0.867 218 Q CB -1.058 27.702 28.738 0.037 0.000 0.911 218 Q HN 0.530 nan 8.270 nan 0.000 0.417 219 G N -0.273 108.534 108.800 0.011 0.000 2.422 219 G HA2 -0.210 3.757 3.960 0.012 0.000 0.218 219 G HA3 -0.210 3.757 3.960 0.012 0.000 0.218 219 G C 1.422 176.344 174.900 0.037 0.000 1.146 219 G CA 0.843 45.958 45.100 0.025 0.000 0.769 219 G HN 0.390 nan 8.290 nan 0.000 0.547 220 I N 0.334 120.933 120.570 0.049 0.000 2.252 220 I HA -0.145 4.033 4.170 0.012 0.000 0.245 220 I C 2.759 178.973 176.117 0.161 0.000 1.102 220 I CA 0.413 61.791 61.300 0.130 0.000 1.385 220 I CB -0.242 37.912 38.000 0.257 0.000 1.064 220 I HN 0.017 nan 8.210 nan 0.000 0.414 221 V N 1.145 121.188 119.914 0.215 0.000 2.287 221 V HA -0.339 3.788 4.120 0.012 0.000 0.248 221 V C 2.539 178.683 176.094 0.082 0.000 1.053 221 V CA 2.169 64.560 62.300 0.152 0.000 1.027 221 V CB -0.719 31.208 31.823 0.172 0.000 0.646 221 V HN 0.434 nan 8.190 nan 0.000 0.447 222 K N 0.254 120.698 120.400 0.073 0.000 2.026 222 K HA -0.157 4.170 4.320 0.012 0.000 0.208 222 K C 2.229 178.852 176.600 0.039 0.000 1.048 222 K CA 1.553 57.868 56.287 0.048 0.000 0.929 222 K CB -0.404 32.122 32.500 0.042 0.000 0.713 222 K HN 0.389 nan 8.250 nan 0.000 0.439 223 A N 1.434 124.278 122.820 0.041 0.000 1.883 223 A HA -0.154 4.173 4.320 0.012 0.000 0.217 223 A C 2.162 179.763 177.584 0.028 0.000 1.186 223 A CA 1.566 53.621 52.037 0.031 0.000 0.624 223 A CB -0.746 18.273 19.000 0.031 0.000 0.822 223 A HN 0.353 nan 8.150 nan 0.000 0.444 224 L N -0.997 120.246 121.223 0.033 0.000 2.093 224 L HA -0.183 4.164 4.340 0.012 0.000 0.208 224 L C 2.607 179.486 176.870 0.015 0.000 1.085 224 L CA 1.578 56.431 54.840 0.020 0.000 0.755 224 L CB -0.465 41.602 42.059 0.014 0.000 0.904 224 L HN 0.377 nan 8.230 nan 0.000 0.435 225 K N 0.292 120.703 120.400 0.020 0.000 2.103 225 K HA -0.195 4.132 4.320 0.012 0.000 0.207 225 K C 1.654 178.263 176.600 0.014 0.000 1.048 225 K CA 1.475 57.771 56.287 0.016 0.000 0.930 225 K CB -0.027 32.485 32.500 0.020 0.000 0.716 225 K HN 0.397 nan 8.250 nan 0.000 0.444 226 E N -0.748 119.461 120.200 0.016 0.000 2.489 226 E HA 0.018 4.375 4.350 0.012 0.000 0.193 226 E C 0.666 177.273 176.600 0.011 0.000 1.057 226 E CA 0.263 56.671 56.400 0.013 0.000 0.866 226 E CB 0.395 30.104 29.700 0.014 0.000 0.916 226 E HN 0.483 nan 8.360 nan 0.000 0.500 227 G N 2.712 111.519 108.800 0.011 0.000 2.153 227 G HA2 -0.278 3.689 3.960 0.012 0.000 0.252 227 G HA3 -0.278 3.689 3.960 0.012 0.000 0.252 227 G C 0.012 174.918 174.900 0.010 0.000 0.994 227 G CA 0.462 45.567 45.100 0.009 0.000 0.698 227 G HN 0.306 nan 8.290 nan 0.000 0.521 228 D N 0.397 120.804 120.400 0.012 0.000 2.563 228 D HA 0.382 5.029 4.640 0.012 0.000 0.222 228 D C 1.849 178.157 176.300 0.013 0.000 1.145 228 D CA -0.653 53.355 54.000 0.012 0.000 1.001 228 D CB -0.499 40.308 40.800 0.013 0.000 1.049 228 D HN 0.323 nan 8.370 nan 0.000 0.515 229 I N 1.310 121.887 120.570 0.012 0.000 2.264 229 I HA -0.303 3.874 4.170 0.012 0.000 0.248 229 I C 2.219 178.343 176.117 0.012 0.000 1.111 229 I CA 0.873 62.180 61.300 0.012 0.000 1.382 229 I CB 0.021 38.027 38.000 0.010 0.000 1.060 229 I HN 0.367 nan 8.210 nan 0.000 0.418 230 Q N 0.468 120.274 119.800 0.010 0.000 2.061 230 Q HA -0.195 4.152 4.340 0.012 0.000 0.204 230 Q C 2.167 178.172 176.000 0.009 0.000 0.984 230 Q CA 2.561 58.369 55.803 0.009 0.000 0.846 230 Q CB -0.073 28.669 28.738 0.007 0.000 0.902 230 Q HN 0.384 nan 8.270 nan 0.000 0.421 231 T N 0.209 114.769 114.554 0.010 0.000 2.746 231 T HA -0.157 4.200 4.350 0.012 0.000 0.267 231 T C 1.709 176.414 174.700 0.009 0.000 1.039 231 T CA 1.140 63.245 62.100 0.009 0.000 1.142 231 T CB -0.499 68.376 68.868 0.012 0.000 0.866 231 T HN 0.464 nan 8.240 nan 0.000 0.444 232 A N 1.491 124.321 122.820 0.017 0.000 1.865 232 A HA -0.221 4.106 4.320 0.012 0.000 0.217 232 A C 2.288 179.885 177.584 0.022 0.000 1.191 232 A CA 1.785 53.837 52.037 0.027 0.000 0.623 232 A CB -0.747 18.275 19.000 0.036 0.000 0.826 232 A HN 0.556 nan 8.150 nan 0.000 0.444 233 Q N -0.896 118.914 119.800 0.018 0.000 2.084 233 Q HA -0.181 4.166 4.340 0.012 0.000 0.202 233 Q C 2.265 178.267 176.000 0.004 0.000 0.978 233 Q CA 1.457 57.269 55.803 0.015 0.000 0.844 233 Q CB -0.201 28.545 28.738 0.013 0.000 0.898 233 Q HN 0.535 nan 8.270 nan 0.000 0.426 234 K N 1.232 121.632 120.400 -0.001 0.000 2.026 234 K HA -0.148 4.179 4.320 0.012 0.000 0.208 234 K C 1.988 178.574 176.600 -0.025 0.000 1.048 234 K CA 1.175 57.457 56.287 -0.007 0.000 0.929 234 K CB -0.286 32.213 32.500 -0.003 0.000 0.713 234 K HN 0.218 nan 8.250 nan 0.000 0.439 235 L N 0.761 121.962 121.223 -0.037 0.000 2.046 235 L HA -0.209 4.139 4.340 0.012 0.000 0.208 235 L C 2.829 179.626 176.870 -0.121 0.000 1.077 235 L CA 1.366 56.153 54.840 -0.089 0.000 0.747 235 L CB -0.438 41.559 42.059 -0.104 0.000 0.896 235 L HN 0.228 nan 8.230 nan 0.000 0.432 236 Q N -0.187 119.577 119.800 -0.060 0.000 2.096 236 Q HA -0.183 4.164 4.340 0.012 0.000 0.204 236 Q C 2.085 178.072 176.000 -0.023 0.000 0.982 236 Q CA 2.434 58.222 55.803 -0.026 0.000 0.850 236 Q CB -0.366 28.401 28.738 0.048 0.000 0.901 236 Q HN 0.356 nan 8.270 nan 0.000 0.422 237 T N 0.971 115.515 114.554 -0.016 0.000 2.746 237 T HA -0.134 4.224 4.350 0.012 0.000 0.267 237 T C 1.397 176.083 174.700 -0.023 0.000 1.039 237 T CA 1.408 63.502 62.100 -0.010 0.000 1.142 237 T CB -0.201 68.665 68.868 -0.004 0.000 0.866 237 T HN 0.312 nan 8.240 nan 0.000 0.444 238 E N 0.624 120.799 120.200 -0.043 0.000 2.077 238 E HA -0.085 4.272 4.350 0.012 0.000 0.193 238 E C 2.600 179.156 176.600 -0.072 0.000 0.989 238 E CA 0.704 57.074 56.400 -0.050 0.000 0.800 238 E CB -0.753 28.913 29.700 -0.056 0.000 0.746 238 E HN 0.501 nan 8.360 nan 0.000 0.452 239 C N 1.103 120.328 119.300 -0.124 0.000 2.413 239 C HA -0.120 4.347 4.460 0.012 0.000 0.276 239 C C 2.401 177.384 174.990 -0.010 0.000 1.248 239 C CA 0.762 59.709 59.018 -0.118 0.000 1.742 239 C CB -1.379 26.227 27.740 -0.222 0.000 2.017 239 C HN 0.510 nan 8.230 nan 0.000 0.481 240 N N 0.192 118.894 118.700 0.003 0.000 2.270 240 N HA -0.110 4.637 4.740 0.012 0.000 0.181 240 N C 1.733 177.250 175.510 0.011 0.000 1.016 240 N CA 0.781 53.845 53.050 0.024 0.000 0.870 240 N CB -0.101 38.402 38.487 0.026 0.000 0.979 240 N HN 0.605 nan 8.380 nan 0.000 0.431 241 K N 0.734 121.134 120.400 0.001 0.000 2.063 241 K HA -0.089 4.238 4.320 0.012 0.000 0.208 241 K C 2.033 178.635 176.600 0.003 0.000 1.048 241 K CA 0.971 57.259 56.287 0.002 0.000 0.928 241 K CB -0.125 32.376 32.500 0.001 0.000 0.713 241 K HN -0.003 nan 8.250 nan 0.000 0.442 242 V N 1.723 121.639 119.914 0.003 0.000 2.358 242 V HA -0.233 3.894 4.120 0.012 0.000 0.246 242 V C 2.168 178.269 176.094 0.012 0.000 1.047 242 V CA 1.605 63.910 62.300 0.009 0.000 1.035 242 V CB -0.373 31.454 31.823 0.008 0.000 0.658 242 V HN 0.271 nan 8.190 nan 0.000 0.452 243 I N 0.091 120.676 120.570 0.025 0.000 2.226 243 I HA -0.236 3.941 4.170 0.012 0.000 0.245 243 I C 2.281 178.398 176.117 -0.001 0.000 1.100 243 I CA 1.499 62.816 61.300 0.028 0.000 1.374 243 I CB -0.530 37.505 38.000 0.058 0.000 1.057 243 I HN 0.311 nan 8.210 nan 0.000 0.413 244 D N 0.760 121.158 120.400 -0.004 0.000 2.116 244 D HA -0.221 4.426 4.640 0.012 0.000 0.193 244 D C 1.978 178.252 176.300 -0.043 0.000 0.998 244 D CA 1.319 55.309 54.000 -0.018 0.000 0.836 244 D CB -0.384 40.410 40.800 -0.009 0.000 0.951 244 D HN 0.194 nan 8.370 nan 0.000 0.449 245 L N 0.426 121.624 121.223 -0.041 0.000 2.027 245 L HA -0.077 4.270 4.340 0.012 0.000 0.206 245 L C 2.149 178.942 176.870 -0.129 0.000 1.074 245 L CA 1.396 56.189 54.840 -0.078 0.000 0.745 245 L CB -0.599 41.438 42.059 -0.037 0.000 0.898 245 L HN 0.033 nan 8.230 nan 0.000 0.433 246 L N -0.890 120.288 121.223 -0.076 0.000 2.083 246 L HA -0.236 4.111 4.340 0.012 0.000 0.209 246 L C 2.539 179.346 176.870 -0.105 0.000 1.083 246 L CA 1.415 56.209 54.840 -0.077 0.000 0.752 246 L CB -0.513 41.534 42.059 -0.021 0.000 0.899 246 L HN 0.298 nan 8.230 nan 0.000 0.433 247 I N -0.235 120.284 120.570 -0.085 0.000 2.226 247 I HA -0.301 3.876 4.170 0.012 0.000 0.245 247 I C 2.515 178.560 176.117 -0.121 0.000 1.100 247 I CA 1.385 62.633 61.300 -0.086 0.000 1.374 247 I CB -0.252 37.714 38.000 -0.056 0.000 1.057 247 I HN 0.216 nan 8.210 nan 0.000 0.413 248 K N 0.324 120.623 120.400 -0.170 0.000 2.057 248 K HA -0.167 4.160 4.320 0.012 0.000 0.207 248 K C 2.088 178.429 176.600 -0.432 0.000 1.049 248 K CA 2.097 58.231 56.287 -0.255 0.000 0.931 248 K CB -0.336 31.972 32.500 -0.320 0.000 0.714 248 K HN 0.472 nan 8.250 nan 0.000 0.440 249 T N -2.237 112.010 114.554 -0.512 0.000 3.055 249 T HA 0.132 4.489 4.350 0.012 0.000 0.265 249 T C 0.819 175.430 174.700 -0.148 0.000 1.111 249 T CA 0.304 62.124 62.100 -0.466 0.000 1.118 249 T CB 0.018 68.691 68.868 -0.325 0.000 0.909 249 T HN 0.311 nan 8.240 nan 0.000 0.501 250 G N 0.067 108.790 108.800 -0.129 0.000 3.338 250 G HA2 -0.050 3.917 3.960 0.012 0.000 0.686 250 G HA3 -0.050 3.917 3.960 0.012 0.000 0.686 250 G C 0.202 175.022 174.900 -0.133 0.000 1.053 250 G CA -0.488 44.551 45.100 -0.103 0.000 0.852 250 G HN 0.244 nan 8.290 nan 0.000 0.545 251 V N 3.490 123.287 119.914 -0.195 0.000 2.270 251 V HA -0.063 4.064 4.120 0.012 0.000 0.245 251 V C 2.674 178.772 176.094 0.007 0.000 1.043 251 V CA 2.633 64.863 62.300 -0.117 0.000 1.014 251 V CB -0.775 30.976 31.823 -0.120 0.000 0.645 251 V HN 0.701 nan 8.190 nan 0.000 0.447 252 F N 1.567 121.433 119.950 -0.139 0.000 2.102 252 F HA -0.112 4.422 4.527 0.012 0.000 0.298 252 F C 2.631 178.332 175.800 -0.166 0.000 1.105 252 F CA 1.594 59.485 58.000 -0.181 0.000 1.239 252 F CB -1.343 37.477 39.000 -0.299 0.000 0.991 252 F HN 0.226 nan 8.300 nan 0.000 0.474 253 R N 0.369 120.858 120.500 -0.017 0.000 2.115 253 R HA 0.021 4.368 4.340 0.012 0.000 0.230 253 R C 2.414 178.712 176.300 -0.003 0.000 1.111 253 R CA 1.371 57.455 56.100 -0.026 0.000 0.976 253 R CB -1.519 28.757 30.300 -0.039 0.000 0.870 253 R HN 0.273 nan 8.270 nan 0.000 0.445 254 G N 2.148 110.946 108.800 -0.004 0.000 2.421 254 G HA2 -0.199 3.768 3.960 0.012 0.000 0.216 254 G HA3 -0.199 3.768 3.960 0.012 0.000 0.216 254 G C 1.561 176.482 174.900 0.034 0.000 1.171 254 G CA 0.747 45.854 45.100 0.012 0.000 0.775 254 G HN 0.172 nan 8.290 nan 0.000 0.543 255 L N -0.034 121.212 121.223 0.039 0.000 2.012 255 L HA -0.098 4.249 4.340 0.012 0.000 0.210 255 L C 2.984 179.864 176.870 0.018 0.000 1.073 255 L CA 1.492 56.358 54.840 0.043 0.000 0.748 255 L CB -0.282 41.810 42.059 0.056 0.000 0.891 255 L HN 0.173 nan 8.230 nan 0.000 0.431 256 K N -0.860 119.538 120.400 -0.004 0.000 2.097 256 K HA -0.121 4.207 4.320 0.012 0.000 0.206 256 K C 2.061 178.634 176.600 -0.045 0.000 1.049 256 K CA 1.693 57.957 56.287 -0.039 0.000 0.933 256 K CB -0.193 32.276 32.500 -0.052 0.000 0.717 256 K HN 0.299 nan 8.250 nan 0.000 0.442 257 T N 0.862 115.395 114.554 -0.034 0.000 2.777 257 T HA -0.096 4.261 4.350 0.012 0.000 0.266 257 T C 1.996 176.692 174.700 -0.007 0.000 1.040 257 T CA 1.087 63.145 62.100 -0.070 0.000 1.141 257 T CB -0.163 68.703 68.868 -0.004 0.000 0.868 257 T HN -0.066 nan 8.240 nan 0.000 0.444 258 V N 1.687 121.659 119.914 0.096 0.000 2.287 258 V HA -0.156 3.971 4.120 0.012 0.000 0.248 258 V C 2.476 178.615 176.094 0.075 0.000 1.053 258 V CA 1.580 63.974 62.300 0.157 0.000 1.027 258 V CB -0.719 31.181 31.823 0.130 0.000 0.646 258 V HN 0.428 nan 8.190 nan 0.000 0.447 259 L N -0.779 120.440 121.223 -0.007 0.000 2.141 259 L HA -0.193 4.154 4.340 0.012 0.000 0.209 259 L C 2.557 179.360 176.870 -0.112 0.000 1.094 259 L CA 1.732 56.505 54.840 -0.111 0.000 0.763 259 L CB -0.841 41.137 42.059 -0.134 0.000 0.908 259 L HN 0.491 nan 8.230 nan 0.000 0.437 260 H N -0.421 118.530 119.070 -0.198 0.000 2.321 260 H HA -0.226 4.337 4.556 0.012 0.000 0.300 260 H C 2.123 177.333 175.328 -0.197 0.000 1.087 260 H CA 2.141 58.039 56.048 -0.250 0.000 1.319 260 H CB 0.040 29.573 29.762 -0.382 0.000 1.379 260 H HN 0.264 nan 8.280 nan 0.000 0.501 261 Y N 0.221 120.476 120.300 -0.076 0.000 2.421 261 Y HA -0.075 4.483 4.550 0.013 0.000 0.292 261 Y C 2.461 178.297 175.900 -0.108 0.000 1.136 261 Y CA 0.641 58.670 58.100 -0.117 0.000 1.255 261 Y CB -0.227 38.228 38.460 -0.009 0.000 0.991 261 Y HN 0.218 nan 8.280 nan 0.000 0.552 262 M N -0.629 118.978 119.600 0.011 0.000 2.563 262 M HA -0.015 4.472 4.480 0.012 0.000 0.231 262 M C -0.079 176.140 176.300 -0.134 0.000 1.136 262 M CA 0.691 55.958 55.300 -0.055 0.000 1.026 262 M CB 0.135 32.659 32.600 -0.127 0.000 1.597 262 M HN 0.080 nan 8.290 nan 0.000 0.495 263 D N -0.109 120.202 120.400 -0.148 0.000 2.870 263 D HA -0.149 4.498 4.640 0.012 0.000 0.228 263 D C 0.517 176.724 176.300 -0.154 0.000 1.147 263 D CA 0.305 54.219 54.000 -0.144 0.000 0.757 263 D CB -0.683 40.067 40.800 -0.082 0.000 1.091 263 D HN 0.227 nan 8.370 nan 0.000 0.429 264 V N -1.005 118.782 119.914 -0.212 0.000 2.743 264 V HA 0.071 4.198 4.120 0.012 0.000 0.237 264 V C 1.115 177.132 176.094 -0.128 0.000 1.113 264 V CA 0.393 62.562 62.300 -0.218 0.000 1.141 264 V CB 0.784 32.354 31.823 -0.422 0.000 0.873 264 V HN 0.033 nan 8.190 nan 0.000 0.486 265 V N 1.273 121.125 119.914 -0.103 0.000 2.383 265 V HA 0.257 4.384 4.120 0.012 0.000 0.275 265 V C 1.271 177.401 176.094 0.060 0.000 1.036 265 V CA 0.287 62.560 62.300 -0.045 0.000 0.889 265 V CB 1.185 32.970 31.823 -0.063 0.000 0.985 265 V HN 0.381 nan 8.190 nan 0.000 0.459 266 S N 3.786 119.511 115.700 0.041 0.000 2.368 266 S HA -0.027 4.450 4.470 0.012 0.000 0.225 266 S C 0.564 175.206 174.600 0.070 0.000 1.030 266 S CA 0.953 59.208 58.200 0.091 0.000 0.999 266 S CB 0.129 63.348 63.200 0.032 0.000 0.844 266 S HN 0.541 nan 8.310 nan 0.000 0.459 267 V N 3.106 122.996 119.914 -0.039 0.000 2.488 267 V HA 0.302 4.430 4.120 0.012 0.000 0.293 267 V C -2.438 173.574 176.094 -0.138 0.000 1.027 267 V CA -1.472 60.748 62.300 -0.133 0.000 0.862 267 V CB 2.101 33.895 31.823 -0.048 0.000 1.008 267 V HN 0.098 nan 8.190 nan 0.000 0.428 268 P HA 0.249 nan 4.420 nan 0.000 0.236 268 P C -0.217 177.042 177.300 -0.069 0.000 1.709 268 P CA -0.048 62.956 63.100 -0.159 0.000 0.942 268 P CB 0.275 31.830 31.700 -0.241 0.000 1.615 269 L N -0.012 121.208 121.223 -0.005 0.000 2.334 269 L HA 0.312 4.659 4.340 0.012 0.000 0.277 269 L C 0.890 177.861 176.870 0.169 0.000 1.075 269 L CA -0.658 54.219 54.840 0.062 0.000 0.804 269 L CB 0.992 43.091 42.059 0.066 0.000 1.174 269 L HN 0.063 nan 8.230 nan 0.000 0.438 270 C N 1.598 120.979 119.300 0.135 0.000 2.347 270 C HA 0.393 4.860 4.460 0.012 0.000 0.366 270 C C 0.781 175.884 174.990 0.188 0.000 1.241 270 C CA -0.771 58.366 59.018 0.198 0.000 2.360 270 C CB 0.974 28.664 27.740 -0.083 0.000 2.290 270 C HN 0.723 nan 8.230 nan 0.000 0.587 271 R N 0.777 121.369 120.500 0.153 0.000 2.441 271 R HA 0.224 4.571 4.340 0.012 0.000 0.284 271 R C -0.120 176.267 176.300 0.145 0.000 1.070 271 R CA -0.213 55.854 56.100 -0.054 0.000 1.047 271 R CB 0.555 30.665 30.300 -0.316 0.000 1.016 271 R HN 0.629 nan 8.270 nan 0.000 0.477 272 K N 3.295 123.715 120.400 0.034 0.000 2.485 272 K HA -0.010 4.317 4.320 0.012 0.000 0.277 272 K C -1.371 175.225 176.600 -0.006 0.000 0.990 272 K CA -0.689 55.617 56.287 0.032 0.000 0.994 272 K CB 0.426 32.924 32.500 -0.003 0.000 0.906 272 K HN 0.416 nan 8.250 nan 0.000 0.488 273 P HA 0.014 nan 4.420 nan 0.000 0.255 273 P C -0.497 176.766 177.300 -0.062 0.000 1.248 273 P CA 0.022 63.076 63.100 -0.076 0.000 0.807 273 P CB 0.251 31.881 31.700 -0.117 0.000 1.150 274 F N 1.523 121.492 119.950 0.030 0.000 2.608 274 F HA 0.288 4.820 4.527 0.008 0.000 0.380 274 F C 1.848 177.664 175.800 0.027 0.000 1.083 274 F CA 0.621 58.644 58.000 0.038 0.000 1.266 274 F CB 0.026 39.071 39.000 0.074 0.000 1.076 274 F HN -0.066 nan 8.300 nan 0.000 0.574 275 G N 3.302 112.235 108.800 0.223 0.000 2.535 275 G HA2 0.598 4.565 3.960 0.012 0.000 0.303 275 G HA3 0.598 4.565 3.960 0.012 0.000 0.303 275 G C -2.620 172.356 174.900 0.125 0.000 1.237 275 G CA -1.346 43.834 45.100 0.133 0.000 0.986 275 G HN 0.426 nan 8.290 nan 0.000 0.494 276 P HA 0.225 nan 4.420 nan 0.000 0.274 276 P C -0.006 177.343 177.300 0.081 0.000 1.246 276 P CA -0.366 62.773 63.100 0.066 0.000 0.795 276 P CB 1.057 32.783 31.700 0.044 0.000 1.006 277 V N 1.952 121.912 119.914 0.077 0.000 2.673 277 V HA -0.047 4.080 4.120 0.012 0.000 0.303 277 V C 1.126 177.303 176.094 0.139 0.000 1.046 277 V CA 0.307 62.681 62.300 0.124 0.000 1.126 277 V CB -0.246 31.651 31.823 0.124 0.000 0.934 277 V HN 0.626 nan 8.190 nan 0.000 0.487 278 D N 3.515 124.036 120.400 0.202 0.000 2.417 278 D HA 0.006 4.653 4.640 0.012 0.000 0.250 278 D C 1.216 177.540 176.300 0.039 0.000 1.166 278 D CA 0.159 54.210 54.000 0.086 0.000 0.881 278 D CB 0.996 41.806 40.800 0.017 0.000 1.164 278 D HN 0.683 nan 8.370 nan 0.000 0.467 279 E N 2.675 122.878 120.200 0.005 0.000 2.187 279 E HA -0.266 4.091 4.350 0.012 0.000 0.199 279 E C 1.811 178.392 176.600 -0.032 0.000 1.004 279 E CA 1.188 57.595 56.400 0.011 0.000 0.813 279 E CB 0.071 29.773 29.700 0.003 0.000 0.736 279 E HN 0.605 nan 8.360 nan 0.000 0.468 280 K N 0.068 120.373 120.400 -0.159 0.000 2.280 280 K HA -0.175 4.152 4.320 0.012 0.000 0.202 280 K C 1.027 177.498 176.600 -0.215 0.000 1.047 280 K CA 1.304 57.449 56.287 -0.237 0.000 0.942 280 K CB -0.151 32.129 32.500 -0.367 0.000 0.739 280 K HN 0.191 nan 8.250 nan 0.000 0.457 281 Y N 1.318 121.644 120.300 0.043 0.000 2.482 281 Y HA 0.206 4.762 4.550 0.012 0.000 0.270 281 Y C 1.817 177.758 175.900 0.068 0.000 1.152 281 Y CA -0.301 57.828 58.100 0.049 0.000 1.292 281 Y CB -0.050 38.440 38.460 0.050 0.000 1.070 281 Y HN -0.076 nan 8.280 nan 0.000 0.528 282 L N 0.228 121.567 121.223 0.192 0.000 2.056 282 L HA -0.124 4.223 4.340 0.012 0.000 0.207 282 L C -0.392 176.532 176.870 0.090 0.000 1.078 282 L CA 1.047 56.007 54.840 0.200 0.000 0.749 282 L CB -1.627 40.556 42.059 0.207 0.000 0.901 282 L HN 0.140 nan 8.230 nan 0.000 0.433 283 P HA -0.176 nan 4.420 nan 0.000 0.215 283 P C 1.310 178.611 177.300 0.002 0.000 1.153 283 P CA 1.323 64.418 63.100 -0.008 0.000 0.853 283 P CB 0.079 31.782 31.700 0.005 0.000 0.788 284 E N -0.687 119.551 120.200 0.063 0.000 2.077 284 E HA -0.130 4.227 4.350 0.012 0.000 0.193 284 E C 2.008 178.648 176.600 0.065 0.000 0.989 284 E CA 0.895 57.336 56.400 0.069 0.000 0.800 284 E CB -0.599 29.168 29.700 0.112 0.000 0.746 284 E HN 0.216 nan 8.360 nan 0.000 0.452 285 L N 0.820 122.108 121.223 0.107 0.000 2.093 285 L HA -0.165 4.182 4.340 0.012 0.000 0.208 285 L C 2.588 179.522 176.870 0.107 0.000 1.085 285 L CA 1.065 55.996 54.840 0.152 0.000 0.755 285 L CB -0.276 41.939 42.059 0.260 0.000 0.904 285 L HN 0.037 nan 8.230 nan 0.000 0.435 286 K N 0.346 120.677 120.400 -0.114 0.000 2.026 286 K HA -0.181 4.146 4.320 0.012 0.000 0.208 286 K C 2.176 178.677 176.600 -0.164 0.000 1.048 286 K CA 1.333 57.358 56.287 -0.436 0.000 0.929 286 K CB -0.096 31.971 32.500 -0.721 0.000 0.713 286 K HN 0.260 nan 8.250 nan 0.000 0.439 287 A N 1.292 124.059 122.820 -0.088 0.000 1.908 287 A HA -0.171 4.156 4.320 0.012 0.000 0.218 287 A C 2.020 179.610 177.584 0.010 0.000 1.181 287 A CA 1.405 53.422 52.037 -0.033 0.000 0.627 287 A CB -0.614 18.378 19.000 -0.014 0.000 0.818 287 A HN 0.394 nan 8.150 nan 0.000 0.445 288 L N -0.181 121.062 121.223 0.033 0.000 2.046 288 L HA -0.041 4.306 4.340 0.012 0.000 0.208 288 L C 2.635 179.560 176.870 0.091 0.000 1.077 288 L CA 2.194 57.072 54.840 0.063 0.000 0.747 288 L CB -1.024 41.077 42.059 0.071 0.000 0.896 288 L HN 0.345 nan 8.230 nan 0.000 0.432 289 A N -0.855 122.026 122.820 0.102 0.000 1.892 289 A HA -0.308 4.019 4.320 0.012 0.000 0.218 289 A C 2.194 179.841 177.584 0.105 0.000 1.188 289 A CA 2.149 54.265 52.037 0.132 0.000 0.631 289 A CB -0.696 18.409 19.000 0.175 0.000 0.822 289 A HN 0.684 nan 8.150 nan 0.000 0.447 290 Q N -1.151 118.682 119.800 0.054 0.000 2.084 290 Q HA -0.243 4.104 4.340 0.012 0.000 0.202 290 Q C 2.398 178.434 176.000 0.059 0.000 0.978 290 Q CA 1.610 57.437 55.803 0.040 0.000 0.844 290 Q CB -0.223 28.517 28.738 0.002 0.000 0.898 290 Q HN 0.847 nan 8.270 nan 0.000 0.426 291 Q N 0.747 120.586 119.800 0.065 0.000 2.030 291 Q HA -0.195 4.152 4.340 0.012 0.000 0.204 291 Q C 2.071 178.145 176.000 0.124 0.000 0.986 291 Q CA 1.264 57.113 55.803 0.077 0.000 0.843 291 Q CB -0.050 28.730 28.738 0.070 0.000 0.904 291 Q HN 0.400 nan 8.270 nan 0.000 0.420 292 L N -0.220 121.108 121.223 0.176 0.000 2.093 292 L HA -0.160 4.187 4.340 0.012 0.000 0.208 292 L C 2.608 179.639 176.870 0.267 0.000 1.085 292 L CA 0.790 55.816 54.840 0.309 0.000 0.755 292 L CB -0.278 41.996 42.059 0.359 0.000 0.904 292 L HN 0.355 nan 8.230 nan 0.000 0.435 293 M N -0.945 118.763 119.600 0.181 0.000 2.175 293 M HA -0.217 4.270 4.480 0.012 0.000 0.264 293 M C 2.219 178.537 176.300 0.030 0.000 1.063 293 M CA 1.676 57.043 55.300 0.111 0.000 1.119 293 M CB -0.262 32.399 32.600 0.103 0.000 1.377 293 M HN 0.292 nan 8.290 nan 0.000 0.415 294 Q N -0.405 119.417 119.800 0.036 0.000 2.230 294 Q HA -0.165 4.182 4.340 0.012 0.000 0.202 294 Q C 1.844 177.831 176.000 -0.022 0.000 0.963 294 Q CA 1.047 56.853 55.803 0.004 0.000 0.866 294 Q CB -0.008 28.739 28.738 0.016 0.000 0.931 294 Q HN 0.556 nan 8.270 nan 0.000 0.452 295 E N 0.718 120.922 120.200 0.007 0.000 2.051 295 E HA -0.090 4.267 4.350 0.012 0.000 0.189 295 E C -0.288 176.155 176.600 -0.263 0.000 0.979 295 E CA 0.298 56.687 56.400 -0.019 0.000 0.803 295 E CB 0.327 30.133 29.700 0.177 0.000 0.761 295 E HN 0.101 nan 8.360 nan 0.000 0.451 296 R N -1.787 118.449 120.500 -0.439 0.000 3.876 296 R HA -0.148 4.200 4.340 0.012 0.000 0.488 296 R C 0.343 175.623 176.300 -1.700 0.000 0.241 296 R CA 0.191 55.803 56.100 -0.812 0.000 1.529 296 R CB -1.607 28.430 30.300 -0.439 0.000 1.077 296 R HN 0.351 nan 8.270 nan 0.000 0.529 297 G N 0.000 108.029 108.800 -1.285 0.000 5.446 297 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 297 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 297 G CA 0.000 44.493 45.100 -1.012 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925