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 2ew2_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIAIAGAGAX GSRLGIXLHQ GGNDVTLIDQ WPAHIEAIRK NGLIADFNGE DATA SEQUENCE EVVANLPIFS PEEIDHQNEQ VDLIIALTKA QQLDAXFKAI QPXITEKTYV DATA SEQUENCE LCLLNGLGHE DVLEKYVPKE NILVGITXWT AGLEGPGRVK LLGDGEIELE DATA SEQUENCE NIDPSGKKFA LEVVDVFQKA GLNPSYSSNV RYSIWRKACV NGTLNGLCTI DATA SEQUENCE LDCNIAEFGA LPVSESLVKT LISEFAAVAE KEAIYLDQAE VYTHIVQTYD DATA SEQUENCE PNGIGLHYPS XYQDLIKNHR LTEIDYINGA VWRKGQKYNV ATPFCAXLTQ DATA SEQUENCE LVHGKEELLG AK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.671 176.600 0.118 0.000 0.988 2 K CA 0.000 56.346 56.287 0.099 0.000 0.838 2 K CB 0.000 32.550 32.500 0.083 0.000 1.064 3 I N 2.079 122.715 120.570 0.110 0.000 2.498 3 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 3 I C -0.466 175.702 176.117 0.085 0.000 1.032 3 I CA -0.920 60.453 61.300 0.122 0.000 1.073 3 I CB 2.063 40.150 38.000 0.144 0.000 1.251 3 I HN 0.655 nan 8.210 nan 0.000 0.426 4 A N 7.244 130.106 122.820 0.071 0.000 2.317 4 A HA 0.806 5.126 4.320 -0.000 0.000 0.327 4 A C -0.624 176.981 177.584 0.034 0.000 1.178 4 A CA -0.471 51.584 52.037 0.029 0.000 0.817 4 A CB 0.693 19.677 19.000 -0.026 0.000 1.189 4 A HN 0.692 nan 8.150 nan 0.000 0.489 5 I N 2.543 123.126 120.570 0.022 0.000 2.330 5 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 5 I C 0.659 176.773 176.117 -0.003 0.000 1.025 5 I CA -0.168 61.145 61.300 0.022 0.000 1.197 5 I CB 1.588 39.599 38.000 0.019 0.000 1.358 5 I HN 0.699 nan 8.210 nan 0.000 0.467 6 A N 5.648 128.457 122.820 -0.019 0.000 2.527 6 A HA 0.659 4.979 4.320 -0.000 0.000 0.313 6 A C 0.677 178.261 177.584 -0.001 0.000 1.410 6 A CA -0.007 51.995 52.037 -0.059 0.000 1.060 6 A CB -0.388 18.516 19.000 -0.161 0.000 1.137 6 A HN 1.039 nan 8.150 nan 0.000 0.542 7 G N 1.018 109.825 108.800 0.012 0.000 2.992 7 G HA2 0.343 4.303 3.960 -0.000 0.000 0.677 7 G HA3 0.343 4.303 3.960 -0.000 0.000 0.677 7 G C 0.011 174.943 174.900 0.053 0.000 1.191 7 G CA -0.234 44.886 45.100 0.034 0.000 1.178 7 G HN 1.894 nan 8.290 nan 0.000 0.506 8 A N 1.631 124.510 122.820 0.098 0.000 2.988 8 A HA 0.748 5.068 4.320 -0.000 0.000 0.288 8 A C 1.556 179.255 177.584 0.192 0.000 1.385 8 A CA 1.109 53.227 52.037 0.136 0.000 1.001 8 A CB -0.280 18.802 19.000 0.137 0.000 1.071 8 A HN 1.973 nan 8.150 nan 0.000 0.608 9 G N -0.104 108.748 108.800 0.086 0.000 2.447 9 G HA2 0.457 4.417 3.960 -0.000 0.000 0.269 9 G HA3 0.457 4.417 3.960 -0.000 0.000 0.269 9 G C 0.804 175.715 174.900 0.018 0.000 1.455 9 G CA 0.051 45.165 45.100 0.024 0.000 1.061 9 G HN 0.910 nan 8.290 nan 0.000 0.545 13 S N 0.656 116.342 115.700 -0.022 0.000 2.368 13 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 13 S C 2.142 176.662 174.600 -0.133 0.000 1.030 13 S CA 1.550 59.723 58.200 -0.044 0.000 0.999 13 S CB -0.196 63.010 63.200 0.009 0.000 0.844 13 S HN 0.447 nan 8.310 nan 0.000 0.459 14 R N 0.744 121.133 120.500 -0.184 0.000 2.080 14 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 14 R C 1.971 178.084 176.300 -0.311 0.000 1.137 14 R CA 1.415 57.324 56.100 -0.318 0.000 0.943 14 R CB -0.472 29.621 30.300 -0.346 0.000 0.846 14 R HN 0.239 nan 8.270 nan 0.000 0.431 15 L N 0.473 121.540 121.223 -0.261 0.000 2.012 15 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 15 L C 2.547 179.305 176.870 -0.187 0.000 1.073 15 L CA 2.249 56.925 54.840 -0.273 0.000 0.748 15 L CB -1.372 40.553 42.059 -0.224 0.000 0.891 15 L HN 0.466 nan 8.230 nan 0.000 0.431 16 G N -0.611 108.117 108.800 -0.119 0.000 2.459 16 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 16 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 16 G C 1.078 175.956 174.900 -0.037 0.000 1.183 16 G CA 0.480 45.541 45.100 -0.066 0.000 0.776 16 G HN 0.272 nan 8.290 nan 0.000 0.552 20 H N 1.397 120.453 119.070 -0.025 0.000 2.290 20 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 20 H C 1.978 177.305 175.328 -0.002 0.000 1.087 20 H CA 2.661 58.704 56.048 -0.009 0.000 1.291 20 H CB 0.176 29.931 29.762 -0.012 0.000 1.369 20 H HN 0.262 nan 8.280 nan 0.000 0.492 21 Q N -0.718 119.054 119.800 -0.046 0.000 2.181 21 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 21 Q C 2.323 178.270 176.000 -0.087 0.000 0.980 21 Q CA 1.104 56.854 55.803 -0.088 0.000 0.862 21 Q CB -0.181 28.564 28.738 0.012 0.000 0.905 21 Q HN 0.674 nan 8.270 nan 0.000 0.429 22 G N -0.763 108.006 108.800 -0.052 0.000 2.848 22 G HA2 0.144 4.104 3.960 -0.000 0.000 0.208 22 G HA3 0.144 4.104 3.960 -0.000 0.000 0.208 22 G C 0.846 175.722 174.900 -0.040 0.000 1.152 22 G CA 0.406 45.487 45.100 -0.032 0.000 0.789 22 G HN 0.492 nan 8.290 nan 0.000 0.531 23 G N -0.641 108.110 108.800 -0.081 0.000 2.163 23 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 23 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 23 G C 0.134 175.013 174.900 -0.034 0.000 0.991 23 G CA -0.158 44.896 45.100 -0.076 0.000 0.653 23 G HN 0.457 nan 8.290 nan 0.000 0.518 24 N N 0.785 119.481 118.700 -0.006 0.000 2.493 24 N HA 0.384 5.124 4.740 -0.000 0.000 0.275 24 N C -1.055 174.495 175.510 0.067 0.000 1.186 24 N CA -0.410 52.664 53.050 0.040 0.000 0.978 24 N CB 0.796 39.323 38.487 0.066 0.000 1.184 24 N HN 0.032 nan 8.380 nan 0.000 0.487 25 D N 0.814 121.260 120.400 0.076 0.000 2.344 25 D HA 0.187 4.827 4.640 -0.000 0.000 0.253 25 D C -0.576 175.783 176.300 0.098 0.000 1.255 25 D CA 0.123 54.178 54.000 0.092 0.000 0.894 25 D CB 0.565 41.411 40.800 0.075 0.000 1.067 25 D HN 0.043 nan 8.370 nan 0.000 0.492 26 V N 2.982 122.963 119.914 0.111 0.000 2.448 26 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 26 V C 0.367 176.496 176.094 0.058 0.000 1.025 26 V CA -0.564 61.784 62.300 0.081 0.000 0.859 26 V CB 2.108 33.975 31.823 0.074 0.000 0.988 26 V HN 0.423 nan 8.190 nan 0.000 0.431 27 T N 6.157 120.747 114.554 0.061 0.000 2.824 27 T HA 0.647 4.997 4.350 -0.000 0.000 0.282 27 T C -0.444 174.293 174.700 0.061 0.000 0.993 27 T CA -0.387 61.764 62.100 0.084 0.000 0.967 27 T CB 1.190 70.134 68.868 0.127 0.000 0.960 27 T HN 0.349 nan 8.240 nan 0.000 0.441 28 L N 3.583 124.835 121.223 0.049 0.000 2.325 28 L HA 0.666 5.006 4.340 -0.000 0.000 0.279 28 L C -0.733 176.178 176.870 0.069 0.000 1.054 28 L CA -0.993 53.863 54.840 0.026 0.000 0.804 28 L CB 1.081 43.123 42.059 -0.028 0.000 1.200 28 L HN 0.511 nan 8.230 nan 0.000 0.436 29 I N 1.796 122.391 120.570 0.042 0.000 2.466 29 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 29 I C -0.854 175.287 176.117 0.040 0.000 1.026 29 I CA -0.065 61.261 61.300 0.045 0.000 1.078 29 I CB 2.049 40.039 38.000 -0.016 0.000 1.249 29 I HN 0.497 nan 8.210 nan 0.000 0.429 30 D N 2.485 122.923 120.400 0.062 0.000 2.609 30 D HA 0.399 5.039 4.640 -0.000 0.000 0.239 30 D C -0.561 175.804 176.300 0.109 0.000 1.229 30 D CA -0.377 53.684 54.000 0.103 0.000 0.808 30 D CB 1.856 42.758 40.800 0.170 0.000 1.448 30 D HN 0.499 nan 8.370 nan 0.000 0.433 31 Q N 0.428 120.312 119.800 0.141 0.000 2.194 31 Q HA 0.186 4.526 4.340 -0.000 0.000 0.214 31 Q C -0.685 175.448 176.000 0.221 0.000 0.838 31 Q CA -0.434 55.446 55.803 0.129 0.000 0.972 31 Q CB 1.002 29.786 28.738 0.076 0.000 1.131 31 Q HN 0.394 nan 8.270 nan 0.000 0.498 32 W N 2.385 123.713 121.300 0.046 0.000 2.317 32 W HA 0.339 5.000 4.660 0.000 0.000 0.327 32 W C -2.539 174.018 176.519 0.063 0.000 1.036 32 W CA -2.900 54.475 57.345 0.050 0.000 1.419 32 W CB 0.889 30.375 29.460 0.044 0.000 1.253 32 W HN -0.026 nan 8.180 nan 0.000 0.392 33 P HA -0.253 nan 4.420 nan 0.000 0.215 33 P C 1.614 178.813 177.300 -0.169 0.000 1.157 33 P CA 3.382 66.493 63.100 0.019 0.000 0.874 33 P CB 0.058 31.799 31.700 0.068 0.000 0.790 34 A N -0.831 121.800 122.820 -0.315 0.000 1.892 34 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 34 A C 2.310 179.534 177.584 -0.599 0.000 1.188 34 A CA 2.292 54.055 52.037 -0.456 0.000 0.631 34 A CB -1.917 16.802 19.000 -0.468 0.000 0.822 34 A HN 0.214 nan 8.150 nan 0.000 0.447 35 H N 0.069 118.474 119.070 -1.109 0.000 2.290 35 H HA -0.071 4.485 4.556 0.000 0.000 0.298 35 H C 1.782 176.883 175.328 -0.378 0.000 1.087 35 H CA 2.029 57.605 56.048 -0.786 0.000 1.291 35 H CB -0.363 29.014 29.762 -0.642 0.000 1.369 35 H HN 0.447 nan 8.280 nan 0.000 0.492 36 I N 0.325 120.717 120.570 -0.297 0.000 2.127 36 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 36 I C 2.386 178.351 176.117 -0.254 0.000 1.075 36 I CA 1.817 62.959 61.300 -0.262 0.000 1.334 36 I CB -0.379 37.535 38.000 -0.144 0.000 1.040 36 I HN 0.411 nan 8.210 nan 0.000 0.405 37 E N 0.928 120.997 120.200 -0.218 0.000 2.058 37 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 37 E C 2.353 178.839 176.600 -0.191 0.000 0.997 37 E CA 1.383 57.674 56.400 -0.181 0.000 0.801 37 E CB -0.240 29.372 29.700 -0.147 0.000 0.746 37 E HN 0.538 nan 8.360 nan 0.000 0.450 38 A N 1.279 123.964 122.820 -0.225 0.000 1.883 38 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 38 A C 2.200 179.662 177.584 -0.204 0.000 1.186 38 A CA 1.328 53.244 52.037 -0.200 0.000 0.624 38 A CB -0.655 18.217 19.000 -0.213 0.000 0.822 38 A HN 0.148 nan 8.150 nan 0.000 0.444 39 I N -1.193 119.214 120.570 -0.273 0.000 2.315 39 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 39 I C 2.772 178.760 176.117 -0.216 0.000 1.117 39 I CA 1.266 62.407 61.300 -0.264 0.000 1.404 39 I CB -0.285 37.498 38.000 -0.360 0.000 1.071 39 I HN 0.264 nan 8.210 nan 0.000 0.419 40 R N 0.591 120.962 120.500 -0.216 0.000 2.081 40 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 40 R C 2.329 178.542 176.300 -0.145 0.000 1.131 40 R CA 1.448 57.436 56.100 -0.187 0.000 0.960 40 R CB -0.191 29.996 30.300 -0.189 0.000 0.856 40 R HN 0.260 nan 8.270 nan 0.000 0.436 41 K N -0.029 120.291 120.400 -0.133 0.000 2.044 41 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 41 K C 0.901 177.445 176.600 -0.093 0.000 1.049 41 K CA 1.305 57.530 56.287 -0.104 0.000 0.945 41 K CB 0.314 32.757 32.500 -0.095 0.000 0.724 41 K HN 0.107 nan 8.250 nan 0.000 0.440 42 N N -0.367 118.272 118.700 -0.102 0.000 2.171 42 N HA 0.138 4.878 4.740 -0.000 0.000 0.212 42 N C -0.180 175.277 175.510 -0.088 0.000 1.184 42 N CA 0.709 53.709 53.050 -0.084 0.000 0.888 42 N CB 1.495 39.938 38.487 -0.074 0.000 1.038 42 N HN 0.338 nan 8.380 nan 0.000 0.517 43 G N 1.427 110.158 108.800 -0.114 0.000 2.781 43 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.683 43 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.683 43 G C -0.853 173.968 174.900 -0.132 0.000 1.390 43 G CA -0.765 44.260 45.100 -0.125 0.000 0.850 43 G HN 0.218 nan 8.290 nan 0.000 0.557 44 L N 0.589 121.727 121.223 -0.142 0.000 2.315 44 L HA 0.680 5.020 4.340 -0.000 0.000 0.283 44 L C 0.459 177.286 176.870 -0.072 0.000 1.089 44 L CA -0.399 54.367 54.840 -0.123 0.000 0.833 44 L CB 0.343 42.321 42.059 -0.135 0.000 1.170 44 L HN 0.439 nan 8.230 nan 0.000 0.442 45 I N 5.822 126.363 120.570 -0.049 0.000 2.312 45 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 45 I C 0.118 176.232 176.117 -0.006 0.000 1.008 45 I CA -0.284 61.003 61.300 -0.020 0.000 1.226 45 I CB 1.307 39.296 38.000 -0.018 0.000 1.371 45 I HN 0.773 nan 8.210 nan 0.000 0.468 46 A N 4.394 127.221 122.820 0.011 0.000 2.303 46 A HA 0.406 4.726 4.320 -0.000 0.000 0.320 46 A C -0.610 177.013 177.584 0.064 0.000 1.192 46 A CA -0.571 51.472 52.037 0.009 0.000 0.821 46 A CB 0.856 19.836 19.000 -0.034 0.000 1.188 46 A HN 0.673 nan 8.150 nan 0.000 0.492 47 D N 2.220 122.650 120.400 0.050 0.000 2.435 47 D HA 0.222 4.862 4.640 -0.000 0.000 0.230 47 D C -1.269 175.117 176.300 0.143 0.000 1.215 47 D CA 0.144 54.195 54.000 0.085 0.000 0.947 47 D CB -0.209 40.625 40.800 0.056 0.000 1.048 47 D HN 0.164 nan 8.370 nan 0.000 0.512 48 F N 3.843 123.800 119.950 0.011 0.000 2.293 48 F HA 0.325 4.852 4.527 -0.000 0.000 0.370 48 F C 0.404 176.217 175.800 0.022 0.000 1.090 48 F CA -1.328 56.679 58.000 0.012 0.000 1.133 48 F CB -0.914 38.085 39.000 -0.002 0.000 1.360 48 F HN 0.462 nan 8.300 nan 0.000 0.489 49 N N 3.497 122.432 118.700 0.390 0.000 2.738 49 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 49 N C 1.017 176.592 175.510 0.109 0.000 1.047 49 N CA 0.465 53.640 53.050 0.209 0.000 0.707 49 N CB -1.073 37.506 38.487 0.153 0.000 0.937 49 N HN 1.058 nan 8.380 nan 0.000 0.545 50 G N -1.122 107.741 108.800 0.105 0.000 2.205 50 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 50 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 50 G C -0.216 174.716 174.900 0.054 0.000 0.980 50 G CA 0.633 45.772 45.100 0.065 0.000 0.632 50 G HN 0.476 nan 8.290 nan 0.000 0.533 51 E N 0.685 120.923 120.200 0.063 0.000 2.183 51 E HA 0.375 4.725 4.350 -0.000 0.000 0.271 51 E C -0.112 176.534 176.600 0.077 0.000 0.919 51 E CA -0.625 55.801 56.400 0.044 0.000 0.781 51 E CB 1.761 31.460 29.700 -0.002 0.000 1.140 51 E HN 0.532 nan 8.360 nan 0.000 0.402 52 E N 2.293 122.527 120.200 0.056 0.000 2.290 52 E HA 0.213 4.563 4.350 -0.000 0.000 0.277 52 E C -1.136 175.506 176.600 0.069 0.000 1.035 52 E CA -0.319 56.118 56.400 0.062 0.000 0.873 52 E CB 0.769 30.491 29.700 0.037 0.000 1.029 52 E HN 0.058 nan 8.360 nan 0.000 0.419 53 V N 5.650 125.626 119.914 0.102 0.000 2.444 53 V HA 0.261 4.381 4.120 -0.000 0.000 0.294 53 V C -0.487 175.647 176.094 0.067 0.000 1.022 53 V CA -0.859 61.503 62.300 0.104 0.000 0.850 53 V CB 1.794 33.736 31.823 0.198 0.000 0.992 53 V HN 0.549 nan 8.190 nan 0.000 0.426 54 V N 4.082 124.021 119.914 0.042 0.000 2.370 54 V HA 0.807 4.927 4.120 -0.000 0.000 0.283 54 V C 0.324 176.420 176.094 0.003 0.000 1.023 54 V CA -0.453 61.852 62.300 0.008 0.000 0.857 54 V CB 1.578 33.399 31.823 -0.005 0.000 0.985 54 V HN 0.965 nan 8.190 nan 0.000 0.443 55 A N 4.137 126.928 122.820 -0.049 0.000 2.319 55 A HA 0.596 4.916 4.320 -0.000 0.000 0.310 55 A C -0.053 177.405 177.584 -0.210 0.000 1.152 55 A CA -0.710 51.244 52.037 -0.137 0.000 0.783 55 A CB 0.490 19.377 19.000 -0.188 0.000 1.184 55 A HN 0.730 nan 8.150 nan 0.000 0.474 56 N N 3.306 121.883 118.700 -0.205 0.000 2.968 56 N HA 0.195 4.935 4.740 -0.000 0.000 0.271 56 N C -0.825 174.542 175.510 -0.239 0.000 1.174 56 N CA 0.305 53.249 53.050 -0.176 0.000 1.096 56 N CB 0.388 38.819 38.487 -0.095 0.000 1.403 56 N HN 0.581 nan 8.380 nan 0.000 0.522 57 L N 2.232 123.294 121.223 -0.269 0.000 2.307 57 L HA 0.421 4.761 4.340 -0.000 0.000 0.282 57 L C -1.801 174.960 176.870 -0.182 0.000 1.051 57 L CA -1.893 52.802 54.840 -0.242 0.000 0.804 57 L CB 0.960 42.875 42.059 -0.240 0.000 1.197 57 L HN 0.048 nan 8.230 nan 0.000 0.431 58 P HA 0.165 nan 4.420 nan 0.000 0.268 58 P C -0.823 176.364 177.300 -0.189 0.000 1.204 58 P CA 0.197 63.193 63.100 -0.173 0.000 0.768 58 P CB 1.206 32.888 31.700 -0.029 0.000 0.842 59 I N 2.666 123.013 120.570 -0.370 0.000 2.686 59 I HA 0.545 4.715 4.170 -0.000 0.000 0.295 59 I C -1.409 174.408 176.117 -0.500 0.000 1.114 59 I CA -0.978 60.158 61.300 -0.274 0.000 1.038 59 I CB 1.309 39.166 38.000 -0.238 0.000 1.238 59 I HN 0.100 nan 8.210 nan 0.000 0.420 60 F N 4.014 123.920 119.950 -0.074 0.000 2.588 60 F HA 0.506 5.033 4.527 -0.000 0.000 0.314 60 F C 0.223 175.991 175.800 -0.054 0.000 1.069 60 F CA -0.624 57.337 58.000 -0.064 0.000 0.931 60 F CB 2.224 41.184 39.000 -0.065 0.000 1.260 60 F HN 0.428 nan 8.300 nan 0.000 0.465 61 S N 1.065 116.851 115.700 0.143 0.000 2.617 61 S HA 0.380 4.850 4.470 -0.000 0.000 0.269 61 S C -2.231 172.412 174.600 0.072 0.000 1.292 61 S CA -1.102 57.150 58.200 0.086 0.000 1.010 61 S CB 1.563 64.797 63.200 0.057 0.000 0.944 61 S HN 0.360 nan 8.310 nan 0.000 0.536 62 P HA -0.110 nan 4.420 nan 0.000 0.216 62 P C 0.746 178.025 177.300 -0.034 0.000 1.150 62 P CA 1.330 64.410 63.100 -0.032 0.000 0.837 62 P CB -0.127 31.548 31.700 -0.041 0.000 0.786 63 E N -0.263 119.934 120.200 -0.005 0.000 2.409 63 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 63 E C 1.499 178.098 176.600 -0.001 0.000 1.024 63 E CA 0.841 57.238 56.400 -0.006 0.000 0.861 63 E CB -0.786 28.919 29.700 0.008 0.000 0.788 63 E HN 0.456 nan 8.360 nan 0.000 0.521 64 E N 0.130 120.345 120.200 0.025 0.000 2.447 64 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 64 E C 0.024 176.607 176.600 -0.029 0.000 1.028 64 E CA -0.152 56.284 56.400 0.060 0.000 0.876 64 E CB 0.368 30.186 29.700 0.196 0.000 0.885 64 E HN 0.174 nan 8.360 nan 0.000 0.500 65 I N 3.052 123.546 120.570 -0.127 0.000 2.496 65 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 65 I C 0.343 176.327 176.117 -0.220 0.000 1.080 65 I CA 0.140 61.278 61.300 -0.270 0.000 1.404 65 I CB 0.114 37.935 38.000 -0.297 0.000 1.403 65 I HN 0.057 nan 8.210 nan 0.000 0.539 66 D N 3.692 123.944 120.400 -0.247 0.000 2.921 66 D HA 0.158 4.798 4.640 -0.000 0.000 0.329 66 D C 0.452 176.595 176.300 -0.262 0.000 1.293 66 D CA -0.379 53.481 54.000 -0.233 0.000 0.964 66 D CB 0.452 41.194 40.800 -0.097 0.000 1.435 66 D HN 0.364 nan 8.370 nan 0.000 0.548 67 H N -0.443 118.592 119.070 -0.059 0.000 2.556 67 H HA 0.076 4.632 4.556 -0.000 0.000 0.268 67 H C 0.786 176.086 175.328 -0.047 0.000 0.996 67 H CA 0.867 56.886 56.048 -0.049 0.000 1.157 67 H CB 0.336 30.081 29.762 -0.029 0.000 1.355 67 H HN 0.436 nan 8.280 nan 0.000 0.597 68 Q N 0.064 119.876 119.800 0.020 0.000 2.331 68 Q HA 0.017 4.356 4.340 -0.000 0.000 0.203 68 Q C 0.578 176.553 176.000 -0.042 0.000 0.944 68 Q CA -0.048 55.755 55.803 0.001 0.000 0.892 68 Q CB 0.535 29.276 28.738 0.005 0.000 0.983 68 Q HN 0.310 nan 8.270 nan 0.000 0.482 69 N N 1.973 120.602 118.700 -0.119 0.000 2.453 69 N HA 0.001 4.741 4.740 -0.000 0.000 0.253 69 N C -0.110 175.338 175.510 -0.103 0.000 1.252 69 N CA 0.295 53.234 53.050 -0.184 0.000 0.917 69 N CB 0.677 38.950 38.487 -0.358 0.000 1.117 69 N HN 0.123 nan 8.380 nan 0.000 0.442 70 E N 1.520 121.675 120.200 -0.076 0.000 2.383 70 E HA 0.020 4.370 4.350 -0.000 0.000 0.264 70 E C 0.206 176.784 176.600 -0.035 0.000 1.050 70 E CA -0.124 56.259 56.400 -0.028 0.000 0.896 70 E CB 0.667 30.370 29.700 0.005 0.000 0.982 70 E HN 0.342 nan 8.360 nan 0.000 0.424 71 Q N 0.639 120.435 119.800 -0.007 0.000 2.312 71 Q HA 0.391 4.731 4.340 -0.000 0.000 0.236 71 Q C 0.260 176.272 176.000 0.020 0.000 0.965 71 Q CA -0.612 55.192 55.803 0.002 0.000 0.894 71 Q CB 1.142 29.892 28.738 0.019 0.000 1.225 71 Q HN 0.373 nan 8.270 nan 0.000 0.478 72 V N -2.209 117.722 119.914 0.029 0.000 3.001 72 V HA 0.406 4.526 4.120 -0.000 0.000 0.314 72 V C 0.037 176.185 176.094 0.090 0.000 1.099 72 V CA -0.779 61.556 62.300 0.058 0.000 0.989 72 V CB 2.080 33.933 31.823 0.050 0.000 1.040 72 V HN 0.603 nan 8.190 nan 0.000 0.434 73 D N 0.834 121.315 120.400 0.135 0.000 2.216 73 D HA 0.186 4.826 4.640 -0.000 0.000 0.208 73 D C 0.137 176.584 176.300 0.246 0.000 0.960 73 D CA 1.322 55.440 54.000 0.196 0.000 0.861 73 D CB 0.796 41.757 40.800 0.268 0.000 0.985 73 D HN 0.446 nan 8.370 nan 0.000 0.493 74 L N 0.589 121.957 121.223 0.242 0.000 2.431 74 L HA 0.427 4.767 4.340 -0.000 0.000 0.266 74 L C -1.575 175.418 176.870 0.204 0.000 0.978 74 L CA -0.555 54.451 54.840 0.278 0.000 0.822 74 L CB 2.326 44.585 42.059 0.333 0.000 1.310 74 L HN -0.234 nan 8.230 nan 0.000 0.409 75 I N 5.726 126.422 120.570 0.211 0.000 2.378 75 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 75 I C -0.531 175.722 176.117 0.226 0.000 0.992 75 I CA -0.421 60.980 61.300 0.170 0.000 1.154 75 I CB 1.630 39.715 38.000 0.142 0.000 1.315 75 I HN 0.470 nan 8.210 nan 0.000 0.448 76 I N 6.064 126.747 120.570 0.188 0.000 2.304 76 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 76 I C 0.461 176.677 176.117 0.167 0.000 1.018 76 I CA -0.301 61.117 61.300 0.198 0.000 1.260 76 I CB 1.202 39.312 38.000 0.183 0.000 1.390 76 I HN 0.594 nan 8.210 nan 0.000 0.475 77 A N 7.460 130.401 122.820 0.203 0.000 2.269 77 A HA 0.601 4.921 4.320 -0.000 0.000 0.302 77 A C 0.382 178.025 177.584 0.098 0.000 1.266 77 A CA -0.274 51.885 52.037 0.204 0.000 0.894 77 A CB 0.320 19.497 19.000 0.294 0.000 1.147 77 A HN 0.895 nan 8.150 nan 0.000 0.537 78 L N 1.882 123.144 121.223 0.064 0.000 2.817 78 L HA 0.101 4.441 4.340 -0.000 0.000 0.248 78 L C 0.658 177.522 176.870 -0.009 0.000 1.133 78 L CA 0.128 54.980 54.840 0.021 0.000 0.935 78 L CB 0.368 42.441 42.059 0.025 0.000 1.266 78 L HN 0.626 nan 8.230 nan 0.000 0.535 79 T N 2.659 117.217 114.554 0.006 0.000 2.908 79 T HA 0.012 4.362 4.350 -0.000 0.000 0.301 79 T C 0.403 175.057 174.700 -0.078 0.000 1.019 79 T CA 0.015 62.105 62.100 -0.016 0.000 1.152 79 T CB 0.320 69.199 68.868 0.018 0.000 0.966 79 T HN 0.215 nan 8.240 nan 0.000 0.540 80 K N 2.175 122.521 120.400 -0.089 0.000 2.397 80 K HA 0.317 4.637 4.320 -0.000 0.000 0.265 80 K C 1.459 177.928 176.600 -0.218 0.000 0.982 80 K CA -0.134 56.065 56.287 -0.147 0.000 0.931 80 K CB 0.375 32.813 32.500 -0.104 0.000 0.943 80 K HN 0.466 nan 8.250 nan 0.000 0.501 81 A N 1.998 124.588 122.820 -0.383 0.000 1.940 81 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 81 A C 2.121 179.479 177.584 -0.375 0.000 1.176 81 A CA 1.625 53.313 52.037 -0.581 0.000 0.631 81 A CB -0.667 17.607 19.000 -1.209 0.000 0.814 81 A HN 0.926 nan 8.150 nan 0.000 0.446 82 Q N -0.753 118.911 119.800 -0.227 0.000 2.436 82 Q HA -0.123 4.217 4.340 -0.000 0.000 0.209 82 Q C 0.994 177.007 176.000 0.022 0.000 0.965 82 Q CA 1.456 57.275 55.803 0.026 0.000 0.910 82 Q CB -0.307 28.508 28.738 0.130 0.000 0.980 82 Q HN 0.756 nan 8.270 nan 0.000 0.491 83 Q N -0.111 119.678 119.800 -0.019 0.000 2.247 83 Q HA 0.192 4.532 4.340 -0.000 0.000 0.211 83 Q C 1.517 177.530 176.000 0.021 0.000 0.861 83 Q CA -0.204 55.602 55.803 0.005 0.000 0.949 83 Q CB 0.415 29.151 28.738 -0.003 0.000 1.115 83 Q HN 0.179 nan 8.270 nan 0.000 0.507 84 L N 0.983 122.209 121.223 0.006 0.000 2.012 84 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 84 L C 1.752 178.704 176.870 0.135 0.000 1.073 84 L CA 2.047 56.925 54.840 0.063 0.000 0.748 84 L CB -0.320 41.717 42.059 -0.037 0.000 0.891 84 L HN 0.208 nan 8.230 nan 0.000 0.431 85 D N -0.263 120.204 120.400 0.112 0.000 2.097 85 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 85 D C 1.221 177.588 176.300 0.112 0.000 0.989 85 D CA 1.033 55.134 54.000 0.169 0.000 0.827 85 D CB -0.235 40.666 40.800 0.170 0.000 0.966 85 D HN 0.471 nan 8.370 nan 0.000 0.456 89 K N 1.364 121.466 120.400 -0.497 0.000 2.063 89 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 89 K C 1.999 178.511 176.600 -0.146 0.000 1.048 89 K CA 1.598 57.771 56.287 -0.189 0.000 0.928 89 K CB -0.128 32.396 32.500 0.039 0.000 0.713 89 K HN 0.262 nan 8.250 nan 0.000 0.442 90 A N 1.553 124.273 122.820 -0.167 0.000 1.898 90 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 90 A C 1.980 179.437 177.584 -0.212 0.000 1.181 90 A CA 1.449 53.393 52.037 -0.154 0.000 0.620 90 A CB -0.602 18.320 19.000 -0.129 0.000 0.819 90 A HN 0.570 nan 8.150 nan 0.000 0.442 91 I N -3.337 117.059 120.570 -0.290 0.000 3.684 91 I HA 0.023 4.193 4.170 -0.000 0.000 0.304 91 I C 1.644 177.609 176.117 -0.253 0.000 1.278 91 I CA 0.451 61.565 61.300 -0.310 0.000 1.272 91 I CB -0.391 37.371 38.000 -0.396 0.000 1.029 91 I HN 0.278 nan 8.210 nan 0.000 0.458 92 Q N 1.699 121.380 119.800 -0.198 0.000 2.118 92 Q HA -0.113 4.227 4.340 -0.000 0.000 0.211 92 Q C -1.035 174.915 176.000 -0.083 0.000 0.998 92 Q CA 1.622 57.381 55.803 -0.073 0.000 0.872 92 Q CB -1.603 27.146 28.738 0.019 0.000 0.925 92 Q HN 0.510 nan 8.270 nan 0.000 0.414 96 T N -0.017 114.556 114.554 0.031 0.000 2.919 96 T HA 0.332 4.682 4.350 -0.000 0.000 0.282 96 T C 0.979 175.682 174.700 0.006 0.000 1.020 96 T CA -0.419 61.695 62.100 0.025 0.000 0.994 96 T CB 1.851 70.733 68.868 0.024 0.000 1.180 96 T HN 0.785 nan 8.240 nan 0.000 0.566 97 E N 0.422 120.620 120.200 -0.003 0.000 2.265 97 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 97 E C 1.234 177.797 176.600 -0.062 0.000 0.996 97 E CA 1.030 57.412 56.400 -0.030 0.000 0.832 97 E CB -0.148 29.541 29.700 -0.019 0.000 0.756 97 E HN 0.690 nan 8.360 nan 0.000 0.491 98 K N 0.715 121.095 120.400 -0.034 0.000 2.404 98 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 98 K C 0.090 176.661 176.600 -0.049 0.000 1.023 98 K CA 0.142 56.409 56.287 -0.033 0.000 1.094 98 K CB 0.494 33.003 32.500 0.016 0.000 0.841 98 K HN 0.001 nan 8.250 nan 0.000 0.523 99 T N 1.509 116.036 114.554 -0.045 0.000 2.851 99 T HA 0.128 4.478 4.350 -0.000 0.000 0.298 99 T C -0.397 174.265 174.700 -0.063 0.000 0.977 99 T CA 0.151 62.251 62.100 0.001 0.000 1.126 99 T CB 0.167 69.059 68.868 0.040 0.000 0.916 99 T HN -0.047 nan 8.240 nan 0.000 0.529 100 Y N 1.422 121.617 120.300 -0.174 0.000 2.453 100 Y HA 0.544 5.093 4.550 -0.000 0.000 0.326 100 Y C 0.226 176.176 175.900 0.084 0.000 1.186 100 Y CA -1.003 57.040 58.100 -0.095 0.000 1.200 100 Y CB 1.240 39.590 38.460 -0.184 0.000 1.247 100 Y HN 0.284 nan 8.280 nan 0.000 0.482 101 V N 3.846 123.902 119.914 0.235 0.000 2.540 101 V HA 0.314 4.434 4.120 -0.000 0.000 0.302 101 V C -1.091 175.144 176.094 0.235 0.000 1.035 101 V CA -0.883 61.562 62.300 0.241 0.000 0.873 101 V CB 1.759 33.688 31.823 0.176 0.000 0.992 101 V HN 0.484 nan 8.190 nan 0.000 0.428 102 L N 5.775 127.143 121.223 0.243 0.000 2.264 102 L HA 0.546 4.886 4.340 -0.000 0.000 0.287 102 L C -0.203 176.774 176.870 0.178 0.000 1.039 102 L CA 0.083 55.049 54.840 0.210 0.000 0.829 102 L CB 0.743 42.943 42.059 0.236 0.000 1.211 102 L HN 0.834 nan 8.230 nan 0.000 0.427 103 C N 6.489 125.869 119.300 0.133 0.000 2.349 103 C HA 0.357 4.817 4.460 -0.000 0.000 0.348 103 C C 1.213 176.259 174.990 0.094 0.000 1.223 103 C CA -0.565 58.509 59.018 0.093 0.000 1.746 103 C CB -1.104 26.675 27.740 0.065 0.000 2.360 103 C HN 0.924 nan 8.230 nan 0.000 0.533 104 L N 5.793 127.065 121.223 0.081 0.000 2.700 104 L HA 0.233 4.573 4.340 -0.000 0.000 0.234 104 L C 0.237 177.129 176.870 0.037 0.000 1.156 104 L CA -0.270 54.617 54.840 0.080 0.000 0.946 104 L CB -0.419 41.700 42.059 0.099 0.000 1.216 104 L HN 0.542 nan 8.230 nan 0.000 0.493 105 L N 0.447 121.660 121.223 -0.017 0.000 2.467 105 L HA 0.061 4.401 4.340 -0.000 0.000 0.270 105 L C 0.696 177.587 176.870 0.035 0.000 1.205 105 L CA 0.497 55.285 54.840 -0.086 0.000 0.828 105 L CB -0.044 41.765 42.059 -0.418 0.000 1.101 105 L HN 0.125 nan 8.230 nan 0.000 0.479 106 N N 1.181 119.907 118.700 0.042 0.000 2.444 106 N HA 0.507 5.247 4.740 -0.000 0.000 0.255 106 N C 0.435 176.071 175.510 0.211 0.000 1.255 106 N CA 0.754 53.861 53.050 0.095 0.000 0.933 106 N CB 0.956 39.482 38.487 0.065 0.000 1.143 106 N HN 0.806 nan 8.380 nan 0.000 0.453 107 G N -0.552 108.317 108.800 0.116 0.000 2.698 107 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.225 107 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.225 107 G C -1.113 173.676 174.900 -0.185 0.000 1.345 107 G CA -0.651 44.477 45.100 0.047 0.000 0.871 107 G HN 0.454 nan 8.290 nan 0.000 0.540 108 L N 0.394 121.396 121.223 -0.369 0.000 2.334 108 L HA 0.645 4.984 4.340 -0.000 0.000 0.273 108 L C 1.483 177.960 176.870 -0.655 0.000 1.013 108 L CA 0.247 54.746 54.840 -0.567 0.000 0.816 108 L CB 1.691 43.399 42.059 -0.586 0.000 1.278 108 L HN 2.426 nan 8.230 nan 0.000 0.431 109 G N 0.076 108.567 108.800 -0.515 0.000 2.143 109 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 109 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 109 G C 0.767 175.533 174.900 -0.223 0.000 0.981 109 G CA 0.133 45.053 45.100 -0.300 0.000 0.665 109 G HN 0.798 nan 8.290 nan 0.000 0.528 110 H N 1.046 120.085 119.070 -0.052 0.000 2.489 110 H HA -0.061 4.495 4.556 0.000 0.000 0.293 110 H C 2.485 177.770 175.328 -0.073 0.000 1.066 110 H CA 1.471 57.482 56.048 -0.062 0.000 1.305 110 H CB 0.027 29.738 29.762 -0.085 0.000 1.386 110 H HN 0.777 nan 8.280 nan 0.000 0.551 111 E N 1.386 121.600 120.200 0.022 0.000 2.265 111 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 111 E C 0.925 177.515 176.600 -0.018 0.000 0.996 111 E CA 0.847 57.246 56.400 -0.002 0.000 0.832 111 E CB -0.098 29.611 29.700 0.014 0.000 0.756 111 E HN 0.403 nan 8.360 nan 0.000 0.491 112 D N 1.050 121.440 120.400 -0.017 0.000 2.144 112 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 112 D C 2.171 178.452 176.300 -0.032 0.000 0.978 112 D CA 1.020 55.003 54.000 -0.029 0.000 0.833 112 D CB 0.124 40.901 40.800 -0.039 0.000 0.961 112 D HN 0.126 nan 8.370 nan 0.000 0.470 113 V N 1.406 121.318 119.914 -0.002 0.000 2.323 113 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 113 V C 2.669 178.763 176.094 0.000 0.000 1.041 113 V CA 1.003 63.315 62.300 0.020 0.000 1.025 113 V CB -0.411 31.450 31.823 0.065 0.000 0.656 113 V HN 0.167 nan 8.190 nan 0.000 0.451 114 L N -0.319 120.860 121.223 -0.074 0.000 2.131 114 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 114 L C 2.427 179.261 176.870 -0.059 0.000 1.092 114 L CA 1.538 56.296 54.840 -0.137 0.000 0.759 114 L CB -0.670 41.247 42.059 -0.236 0.000 0.903 114 L HN 0.400 nan 8.230 nan 0.000 0.435 115 E N 0.230 120.381 120.200 -0.080 0.000 2.333 115 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 115 E C 1.847 178.353 176.600 -0.157 0.000 1.007 115 E CA 0.590 56.936 56.400 -0.090 0.000 0.845 115 E CB 0.106 29.765 29.700 -0.067 0.000 0.766 115 E HN 0.450 nan 8.360 nan 0.000 0.507 116 K N -0.467 119.757 120.400 -0.294 0.000 2.365 116 K HA -0.087 4.233 4.320 -0.000 0.000 0.199 116 K C 0.796 176.998 176.600 -0.665 0.000 1.045 116 K CA 0.850 56.811 56.287 -0.543 0.000 0.962 116 K CB 0.237 32.249 32.500 -0.814 0.000 0.759 116 K HN 0.286 nan 8.250 nan 0.000 0.469 117 Y N -1.113 119.186 120.300 -0.002 0.000 2.430 117 Y HA 0.212 4.762 4.550 -0.000 0.000 0.254 117 Y C 0.315 176.231 175.900 0.028 0.000 1.088 117 Y CA -0.554 57.575 58.100 0.048 0.000 1.267 117 Y CB 1.443 39.996 38.460 0.155 0.000 1.204 117 Y HN -0.300 nan 8.280 nan 0.000 0.515 118 V N 0.864 120.826 119.914 0.080 0.000 2.969 118 V HA 0.352 4.472 4.120 -0.000 0.000 0.304 118 V C -2.606 173.452 176.094 -0.061 0.000 1.192 118 V CA -2.429 59.877 62.300 0.011 0.000 0.962 118 V CB 2.669 34.512 31.823 0.034 0.000 1.045 118 V HN -0.205 nan 8.190 nan 0.000 0.428 119 P HA 0.099 nan 4.420 nan 0.000 0.267 119 P C 0.487 177.716 177.300 -0.118 0.000 1.200 119 P CA 0.086 63.122 63.100 -0.106 0.000 0.772 119 P CB 0.570 32.195 31.700 -0.126 0.000 0.855 120 K N 2.980 123.335 120.400 -0.075 0.000 2.103 120 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 120 K C 1.434 178.002 176.600 -0.053 0.000 1.048 120 K CA 1.463 57.721 56.287 -0.049 0.000 0.930 120 K CB -0.064 32.426 32.500 -0.016 0.000 0.716 120 K HN 0.467 nan 8.250 nan 0.000 0.444 121 E N 0.272 120.432 120.200 -0.067 0.000 2.333 121 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 121 E C 0.732 177.242 176.600 -0.150 0.000 1.007 121 E CA 0.963 57.333 56.400 -0.050 0.000 0.845 121 E CB -0.429 29.253 29.700 -0.030 0.000 0.766 121 E HN 0.304 nan 8.360 nan 0.000 0.507 122 N N 0.450 118.932 118.700 -0.363 0.000 2.322 122 N HA 0.196 4.936 4.740 -0.000 0.000 0.194 122 N C -0.103 175.208 175.510 -0.331 0.000 1.126 122 N CA 0.125 52.646 53.050 -0.882 0.000 0.845 122 N CB 0.360 38.279 38.487 -0.946 0.000 0.976 122 N HN 0.221 nan 8.380 nan 0.000 0.475 123 I N 1.333 121.863 120.570 -0.067 0.000 2.336 123 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 123 I C -0.327 175.877 176.117 0.145 0.000 0.991 123 I CA -0.572 60.758 61.300 0.050 0.000 1.227 123 I CB 1.164 39.174 38.000 0.017 0.000 1.366 123 I HN -0.259 nan 8.210 nan 0.000 0.466 124 L N 6.845 128.178 121.223 0.184 0.000 2.330 124 L HA 0.743 5.083 4.340 -0.000 0.000 0.271 124 L C -0.375 176.573 176.870 0.130 0.000 1.013 124 L CA -1.124 53.822 54.840 0.177 0.000 0.816 124 L CB 1.926 44.111 42.059 0.211 0.000 1.287 124 L HN 0.357 nan 8.230 nan 0.000 0.435 125 V N -1.454 118.523 119.914 0.104 0.000 2.864 125 V HA 1.053 5.173 4.120 -0.000 0.000 0.314 125 V C -0.130 176.014 176.094 0.083 0.000 1.073 125 V CA -0.329 62.027 62.300 0.092 0.000 0.956 125 V CB 1.527 33.398 31.823 0.079 0.000 1.023 125 V HN 0.857 nan 8.190 nan 0.000 0.435 126 G N 1.975 110.834 108.800 0.097 0.000 2.690 126 G HA2 0.771 4.731 3.960 -0.000 0.000 0.291 126 G HA3 0.771 4.731 3.960 -0.000 0.000 0.291 126 G C -1.689 173.272 174.900 0.102 0.000 1.403 126 G CA -0.870 44.292 45.100 0.104 0.000 0.864 126 G HN 0.839 nan 8.290 nan 0.000 0.480 127 I N 0.649 121.281 120.570 0.103 0.000 2.498 127 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 127 I C 0.296 176.487 176.117 0.124 0.000 1.032 127 I CA -0.644 60.715 61.300 0.098 0.000 1.073 127 I CB 2.555 40.600 38.000 0.075 0.000 1.251 127 I HN 0.575 nan 8.210 nan 0.000 0.426 131 T N -0.195 114.530 114.554 0.286 0.000 2.950 131 T HA 0.976 5.326 4.350 -0.000 0.000 0.288 131 T C -0.526 174.253 174.700 0.132 0.000 1.035 131 T CA -0.415 61.780 62.100 0.159 0.000 1.028 131 T CB 2.068 70.997 68.868 0.100 0.000 1.109 131 T HN 1.264 nan 8.240 nan 0.000 0.514 132 A N -0.090 122.769 122.820 0.064 0.000 2.594 132 A HA 0.837 5.156 4.320 -0.000 0.000 0.296 132 A C -0.426 177.161 177.584 0.006 0.000 1.061 132 A CA -0.549 51.496 52.037 0.013 0.000 0.689 132 A CB 1.235 20.220 19.000 -0.024 0.000 1.280 132 A HN 1.535 nan 8.150 nan 0.000 0.406 133 G N 0.393 109.189 108.800 -0.005 0.000 2.643 133 G HA2 0.581 4.541 3.960 -0.000 0.000 0.305 133 G HA3 0.581 4.541 3.960 -0.000 0.000 0.305 133 G C -1.092 173.807 174.900 -0.001 0.000 1.387 133 G CA -0.549 44.551 45.100 0.000 0.000 0.982 133 G HN 0.705 nan 8.290 nan 0.000 0.501 134 L N 2.091 123.317 121.223 0.004 0.000 2.281 134 L HA 0.280 4.620 4.340 -0.000 0.000 0.285 134 L C 1.176 178.072 176.870 0.043 0.000 1.074 134 L CA -0.408 54.448 54.840 0.025 0.000 0.817 134 L CB 1.468 43.546 42.059 0.031 0.000 1.168 134 L HN 0.687 nan 8.230 nan 0.000 0.434 135 E N 2.609 122.838 120.200 0.048 0.000 2.385 135 E HA 0.195 4.545 4.350 -0.000 0.000 0.194 135 E C 0.735 177.380 176.600 0.075 0.000 1.013 135 E CA 0.254 56.684 56.400 0.049 0.000 0.866 135 E CB 0.801 30.522 29.700 0.035 0.000 0.832 135 E HN 0.851 nan 8.360 nan 0.000 0.500 136 G N 1.717 110.583 108.800 0.110 0.000 2.324 136 G HA2 0.064 4.024 3.960 -0.000 0.000 0.293 136 G HA3 0.064 4.024 3.960 -0.000 0.000 0.293 136 G C -3.129 171.815 174.900 0.072 0.000 1.297 136 G CA -1.118 44.071 45.100 0.147 0.000 0.853 136 G HN -0.254 nan 8.290 nan 0.000 0.535 137 P HA 0.306 nan 4.420 nan 0.000 0.264 137 P C 1.098 178.351 177.300 -0.079 0.000 1.193 137 P CA 1.777 64.638 63.100 -0.398 0.000 0.763 137 P CB 0.822 32.151 31.700 -0.618 0.000 0.810 138 G N 2.855 111.752 108.800 0.161 0.000 2.175 138 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 138 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 138 G C 0.159 175.070 174.900 0.017 0.000 0.979 138 G CA -0.019 45.068 45.100 -0.021 0.000 0.663 138 G HN 0.623 nan 8.290 nan 0.000 0.533 139 R N -0.563 119.976 120.500 0.064 0.000 2.513 139 R HA 0.608 4.948 4.340 -0.000 0.000 0.301 139 R C -0.185 176.143 176.300 0.046 0.000 0.968 139 R CA -0.303 55.819 56.100 0.035 0.000 0.872 139 R CB 2.528 32.841 30.300 0.021 0.000 1.177 139 R HN 0.534 nan 8.270 nan 0.000 0.444 140 V N -0.578 119.347 119.914 0.018 0.000 2.823 140 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 140 V C -0.702 175.379 176.094 -0.021 0.000 1.072 140 V CA -1.090 61.207 62.300 -0.005 0.000 0.937 140 V CB 2.077 33.879 31.823 -0.035 0.000 1.013 140 V HN 0.654 nan 8.190 nan 0.000 0.430 141 K N 3.321 123.709 120.400 -0.019 0.000 2.293 141 K HA 0.708 5.028 4.320 -0.000 0.000 0.267 141 K C -1.488 175.091 176.600 -0.035 0.000 1.010 141 K CA -0.647 55.635 56.287 -0.008 0.000 0.875 141 K CB 1.220 33.728 32.500 0.014 0.000 1.106 141 K HN 0.846 nan 8.250 nan 0.000 0.450 142 L N 6.835 128.026 121.223 -0.054 0.000 2.316 142 L HA 0.496 4.836 4.340 -0.000 0.000 0.280 142 L C -0.881 176.036 176.870 0.079 0.000 1.006 142 L CA -0.765 54.015 54.840 -0.099 0.000 0.836 142 L CB 1.013 42.770 42.059 -0.504 0.000 1.221 142 L HN 0.524 nan 8.230 nan 0.000 0.418 143 L N 2.236 123.529 121.223 0.116 0.000 2.350 143 L HA 0.915 5.255 4.340 -0.000 0.000 0.260 143 L C 0.571 177.560 176.870 0.199 0.000 1.015 143 L CA -0.627 54.309 54.840 0.160 0.000 0.821 143 L CB 2.105 44.227 42.059 0.106 0.000 1.370 143 L HN 0.747 nan 8.230 nan 0.000 0.416 144 G N 1.327 110.237 108.800 0.185 0.000 2.741 144 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.222 144 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.222 144 G C -1.150 173.858 174.900 0.180 0.000 1.364 144 G CA -0.018 45.165 45.100 0.139 0.000 0.866 144 G HN 0.886 nan 8.290 nan 0.000 0.555 145 D N -0.729 119.658 120.400 -0.022 0.000 2.564 145 D HA 0.874 5.514 4.640 -0.000 0.000 0.273 145 D C 0.853 176.624 176.300 -0.881 0.000 1.192 145 D CA 0.470 54.289 54.000 -0.301 0.000 1.080 145 D CB 1.066 41.734 40.800 -0.220 0.000 1.160 145 D HN 2.082 nan 8.370 nan 0.000 0.607 146 G N -1.733 106.203 108.800 -1.439 0.000 2.327 146 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 146 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 146 G C -1.873 172.199 174.900 -1.380 0.000 1.290 146 G CA -0.322 43.823 45.100 -1.591 0.000 0.857 146 G HN 0.959 nan 8.290 nan 0.000 0.520 147 E N -1.763 117.918 120.200 -0.864 0.000 2.437 147 E HA 0.687 5.037 4.350 -0.000 0.000 0.280 147 E C -1.703 174.972 176.600 0.124 0.000 1.044 147 E CA -1.113 55.194 56.400 -0.155 0.000 0.826 147 E CB 1.964 31.610 29.700 -0.092 0.000 1.358 147 E HN 0.580 nan 8.360 nan 0.000 0.459 148 I N 1.027 121.754 120.570 0.262 0.000 2.466 148 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 148 I C -0.667 175.566 176.117 0.194 0.000 1.026 148 I CA -0.719 60.745 61.300 0.273 0.000 1.078 148 I CB 2.024 40.259 38.000 0.392 0.000 1.249 148 I HN 0.461 nan 8.210 nan 0.000 0.429 149 E N 6.493 126.771 120.200 0.130 0.000 2.191 149 E HA 0.634 4.984 4.350 -0.000 0.000 0.278 149 E C -1.266 175.368 176.600 0.056 0.000 0.972 149 E CA -0.775 55.669 56.400 0.072 0.000 0.804 149 E CB 2.435 32.157 29.700 0.037 0.000 1.110 149 E HN 0.381 nan 8.360 nan 0.000 0.394 150 L N -0.403 120.817 121.223 -0.006 0.000 2.359 150 L HA 0.720 5.060 4.340 -0.000 0.000 0.256 150 L C -0.862 175.880 176.870 -0.212 0.000 1.026 150 L CA -0.779 54.040 54.840 -0.034 0.000 0.828 150 L CB 2.062 44.135 42.059 0.023 0.000 1.406 150 L HN 0.488 nan 8.230 nan 0.000 0.413 151 E N 0.866 120.982 120.200 -0.141 0.000 2.335 151 E HA 0.304 4.654 4.350 -0.000 0.000 0.280 151 E C -1.575 175.051 176.600 0.044 0.000 0.918 151 E CA -0.754 55.517 56.400 -0.216 0.000 0.765 151 E CB 1.443 31.021 29.700 -0.203 0.000 1.218 151 E HN 0.915 nan 8.360 nan 0.000 0.425 152 N N 5.009 123.818 118.700 0.182 0.000 2.492 152 N HA 0.022 4.762 4.740 -0.000 0.000 0.262 152 N C 1.143 176.749 175.510 0.161 0.000 1.202 152 N CA 0.059 53.238 53.050 0.216 0.000 0.926 152 N CB 0.979 39.632 38.487 0.277 0.000 1.078 152 N HN 0.652 nan 8.380 nan 0.000 0.454 153 I N -2.997 117.656 120.570 0.139 0.000 3.059 153 I HA 0.188 4.358 4.170 -0.000 0.000 0.270 153 I C 0.065 176.247 176.117 0.108 0.000 1.238 153 I CA 0.515 61.884 61.300 0.115 0.000 1.478 153 I CB 0.112 38.171 38.000 0.099 0.000 1.097 153 I HN 0.345 nan 8.210 nan 0.000 0.455 154 D N 1.729 122.197 120.400 0.114 0.000 2.498 154 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 154 D C -1.918 174.450 176.300 0.115 0.000 1.070 154 D CA -1.993 52.064 54.000 0.095 0.000 0.842 154 D CB 2.702 43.544 40.800 0.069 0.000 1.361 154 D HN -0.137 nan 8.370 nan 0.000 0.484 155 P HA -0.087 nan 4.420 nan 0.000 0.220 155 P C 1.151 178.511 177.300 0.099 0.000 1.148 155 P CA 0.645 63.804 63.100 0.099 0.000 0.803 155 P CB 0.372 32.117 31.700 0.075 0.000 0.782 156 S N -0.192 115.564 115.700 0.094 0.000 2.474 156 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 156 S C 2.012 176.709 174.600 0.161 0.000 0.997 156 S CA 1.202 59.464 58.200 0.103 0.000 0.949 156 S CB -0.953 62.294 63.200 0.079 0.000 0.766 156 S HN 0.347 nan 8.310 nan 0.000 0.517 157 G N 0.921 109.843 108.800 0.203 0.000 2.985 157 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.209 157 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.209 157 G C 1.223 176.281 174.900 0.264 0.000 1.165 157 G CA 0.104 45.404 45.100 0.333 0.000 0.776 157 G HN 0.331 nan 8.290 nan 0.000 0.541 158 K N 1.492 121.993 120.400 0.169 0.000 2.026 158 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 158 K C 2.220 178.831 176.600 0.019 0.000 1.048 158 K CA 1.541 57.880 56.287 0.086 0.000 0.929 158 K CB -0.281 32.229 32.500 0.016 0.000 0.713 158 K HN 0.216 nan 8.250 nan 0.000 0.439 159 K N -0.976 119.445 120.400 0.035 0.000 2.032 159 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 159 K C 2.118 178.700 176.600 -0.030 0.000 1.048 159 K CA 1.836 58.122 56.287 -0.000 0.000 0.927 159 K CB -0.360 32.163 32.500 0.037 0.000 0.712 159 K HN 0.202 nan 8.250 nan 0.000 0.441 160 F N 0.911 120.759 119.950 -0.171 0.000 2.234 160 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 160 F C 2.030 177.653 175.800 -0.295 0.000 1.087 160 F CA 1.147 58.921 58.000 -0.377 0.000 1.340 160 F CB -0.198 38.211 39.000 -0.985 0.000 1.031 160 F HN 0.095 nan 8.300 nan 0.000 0.500 161 A N 0.456 123.268 122.820 -0.013 0.000 1.908 161 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 161 A C 2.225 179.759 177.584 -0.084 0.000 1.181 161 A CA 1.891 53.940 52.037 0.020 0.000 0.627 161 A CB -1.135 18.013 19.000 0.246 0.000 0.818 161 A HN 0.468 nan 8.150 nan 0.000 0.445 162 L N -1.115 120.036 121.223 -0.120 0.000 2.093 162 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 162 L C 2.599 179.344 176.870 -0.208 0.000 1.085 162 L CA 1.618 56.371 54.840 -0.145 0.000 0.755 162 L CB -0.559 41.406 42.059 -0.156 0.000 0.904 162 L HN 0.563 nan 8.230 nan 0.000 0.435 163 E N 0.357 120.360 120.200 -0.328 0.000 2.058 163 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 163 E C 2.245 178.571 176.600 -0.456 0.000 0.997 163 E CA 1.524 57.668 56.400 -0.427 0.000 0.801 163 E CB 0.125 29.432 29.700 -0.656 0.000 0.746 163 E HN 0.238 nan 8.360 nan 0.000 0.450 164 V N 0.439 120.003 119.914 -0.584 0.000 2.343 164 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 164 V C 2.429 178.201 176.094 -0.537 0.000 1.051 164 V CA 1.425 63.367 62.300 -0.596 0.000 1.036 164 V CB -0.348 31.102 31.823 -0.622 0.000 0.654 164 V HN 0.211 nan 8.190 nan 0.000 0.451 165 V N 0.388 120.103 119.914 -0.332 0.000 2.282 165 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 165 V C 2.322 178.398 176.094 -0.029 0.000 1.057 165 V CA 2.430 64.653 62.300 -0.129 0.000 1.032 165 V CB -0.754 31.055 31.823 -0.023 0.000 0.645 165 V HN 0.579 nan 8.190 nan 0.000 0.447 166 D N -0.169 120.188 120.400 -0.070 0.000 2.097 166 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 166 D C 2.200 178.512 176.300 0.021 0.000 0.989 166 D CA 1.420 55.405 54.000 -0.026 0.000 0.827 166 D CB -0.485 40.277 40.800 -0.064 0.000 0.966 166 D HN 0.328 nan 8.370 nan 0.000 0.456 167 V N 1.078 120.994 119.914 0.002 0.000 2.252 167 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 167 V C 2.308 178.563 176.094 0.269 0.000 1.056 167 V CA 1.399 63.760 62.300 0.103 0.000 1.022 167 V CB -0.573 31.303 31.823 0.089 0.000 0.641 167 V HN 0.059 nan 8.190 nan 0.000 0.445 168 F N 0.227 120.178 119.950 0.001 0.000 2.216 168 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 168 F C 2.491 178.320 175.800 0.047 0.000 1.085 168 F CA 1.578 59.596 58.000 0.030 0.000 1.326 168 F CB -1.060 37.971 39.000 0.053 0.000 1.027 168 F HN 0.218 nan 8.300 nan 0.000 0.497 169 Q N 1.109 121.048 119.800 0.232 0.000 2.020 169 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 169 Q C 2.271 178.335 176.000 0.107 0.000 0.982 169 Q CA 2.064 57.957 55.803 0.149 0.000 0.838 169 Q CB -0.442 28.358 28.738 0.103 0.000 0.899 169 Q HN 0.323 nan 8.270 nan 0.000 0.423 170 K N -0.803 119.648 120.400 0.086 0.000 2.074 170 K HA -0.151 4.168 4.320 -0.000 0.000 0.209 170 K C 1.545 178.173 176.600 0.046 0.000 1.048 170 K CA 1.424 57.743 56.287 0.054 0.000 0.926 170 K CB -0.348 32.178 32.500 0.042 0.000 0.713 170 K HN 0.298 nan 8.250 nan 0.000 0.444 171 A N -0.133 122.719 122.820 0.054 0.000 2.235 171 A HA 0.174 4.494 4.320 -0.000 0.000 0.208 171 A C 1.250 178.837 177.584 0.006 0.000 1.172 171 A CA 0.893 52.936 52.037 0.010 0.000 0.786 171 A CB -0.368 18.614 19.000 -0.030 0.000 0.804 171 A HN 0.585 nan 8.150 nan 0.000 0.479 172 G N -1.238 107.596 108.800 0.057 0.000 2.143 172 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 172 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 172 G C 0.620 175.626 174.900 0.176 0.000 0.991 172 G CA 0.453 45.614 45.100 0.102 0.000 0.689 172 G HN 0.474 nan 8.290 nan 0.000 0.522 173 L N -0.132 121.174 121.223 0.139 0.000 2.599 173 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 173 L C 1.134 178.329 176.870 0.542 0.000 1.141 173 L CA 0.345 55.314 54.840 0.216 0.000 0.877 173 L CB -0.230 41.786 42.059 -0.071 0.000 1.009 173 L HN 0.325 nan 8.230 nan 0.000 0.447 174 N N -0.708 118.217 118.700 0.376 0.000 2.727 174 N HA -0.113 4.627 4.740 -0.000 0.000 0.251 174 N C -2.373 173.288 175.510 0.250 0.000 1.040 174 N CA 0.426 53.640 53.050 0.273 0.000 0.712 174 N CB -1.123 37.489 38.487 0.207 0.000 0.912 174 N HN 0.263 nan 8.380 nan 0.000 0.545 175 P HA 0.298 nan 4.420 nan 0.000 0.276 175 P C -0.288 177.112 177.300 0.166 0.000 1.244 175 P CA -0.109 63.146 63.100 0.259 0.000 0.801 175 P CB 1.281 33.169 31.700 0.315 0.000 1.006 176 S N 0.662 116.446 115.700 0.140 0.000 2.546 176 S HA 0.383 4.853 4.470 -0.000 0.000 0.274 176 S C -1.149 173.524 174.600 0.120 0.000 1.121 176 S CA -0.794 57.478 58.200 0.121 0.000 0.887 176 S CB 0.860 64.116 63.200 0.093 0.000 1.094 176 S HN 0.406 nan 8.310 nan 0.000 0.474 177 Y N 2.101 122.420 120.300 0.031 0.000 2.442 177 Y HA 0.527 5.077 4.550 -0.000 0.000 0.330 177 Y C 0.232 176.154 175.900 0.038 0.000 1.129 177 Y CA 0.675 58.792 58.100 0.027 0.000 1.365 177 Y CB 0.799 39.267 38.460 0.013 0.000 1.233 177 Y HN 0.880 nan 8.280 nan 0.000 0.529 178 S N 3.421 118.847 115.700 -0.456 0.000 2.594 178 S HA 0.326 4.796 4.470 -0.000 0.000 0.296 178 S C -0.081 174.306 174.600 -0.354 0.000 1.124 178 S CA -0.679 57.373 58.200 -0.247 0.000 1.011 178 S CB 1.263 64.400 63.200 -0.106 0.000 1.016 178 S HN 0.730 nan 8.310 nan 0.000 0.485 179 S N 3.767 119.404 115.700 -0.106 0.000 2.650 179 S HA 0.063 4.533 4.470 -0.000 0.000 0.219 179 S C 1.102 175.709 174.600 0.011 0.000 0.960 179 S CA 0.151 58.343 58.200 -0.013 0.000 0.925 179 S CB -0.387 62.878 63.200 0.109 0.000 0.775 179 S HN 0.746 nan 8.310 nan 0.000 0.525 180 N N 0.730 119.427 118.700 -0.004 0.000 2.205 180 N HA 0.087 4.827 4.740 -0.000 0.000 0.201 180 N C 1.334 176.907 175.510 0.105 0.000 1.128 180 N CA 0.112 53.191 53.050 0.049 0.000 0.867 180 N CB 0.288 38.782 38.487 0.011 0.000 0.996 180 N HN 0.183 nan 8.380 nan 0.000 0.503 181 V N 0.453 120.399 119.914 0.052 0.000 2.358 181 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 181 V C 1.963 178.132 176.094 0.125 0.000 1.047 181 V CA 1.591 63.934 62.300 0.071 0.000 1.035 181 V CB -0.244 31.591 31.823 0.020 0.000 0.658 181 V HN 0.232 nan 8.190 nan 0.000 0.452 182 R N -1.272 119.316 120.500 0.147 0.000 2.081 182 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 182 R C 2.286 178.786 176.300 0.333 0.000 1.131 182 R CA 2.133 58.363 56.100 0.217 0.000 0.960 182 R CB -0.758 29.678 30.300 0.227 0.000 0.856 182 R HN 0.734 nan 8.270 nan 0.000 0.436 183 Y N 1.600 122.011 120.300 0.185 0.000 2.145 183 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 183 Y C 2.429 178.439 175.900 0.185 0.000 1.145 183 Y CA 1.936 60.146 58.100 0.184 0.000 1.148 183 Y CB -0.058 38.462 38.460 0.100 0.000 0.981 183 Y HN -0.042 nan 8.280 nan 0.000 0.507 184 S N 0.623 116.533 115.700 0.350 0.000 2.370 184 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 184 S C 1.957 176.635 174.600 0.130 0.000 1.033 184 S CA 1.781 60.117 58.200 0.228 0.000 1.011 184 S CB -0.531 62.768 63.200 0.165 0.000 0.852 184 S HN 0.483 nan 8.310 nan 0.000 0.457 185 I N -0.458 120.177 120.570 0.109 0.000 2.202 185 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 185 I C 2.214 178.332 176.117 0.002 0.000 1.091 185 I CA 1.212 62.531 61.300 0.030 0.000 1.368 185 I CB -0.300 37.686 38.000 -0.023 0.000 1.058 185 I HN 0.335 nan 8.210 nan 0.000 0.410 186 W N 1.126 122.416 121.300 -0.015 0.000 2.338 186 W HA -0.215 4.445 4.660 0.000 0.000 0.304 186 W C 2.919 179.394 176.519 -0.074 0.000 1.212 186 W CA 1.451 58.778 57.345 -0.030 0.000 1.264 186 W CB -0.211 29.181 29.460 -0.113 0.000 1.142 186 W HN 0.031 nan 8.180 nan 0.000 0.512 187 R N 1.189 121.733 120.500 0.073 0.000 2.073 187 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 187 R C 2.211 178.540 176.300 0.049 0.000 1.134 187 R CA 1.908 58.007 56.100 -0.001 0.000 0.952 187 R CB -0.485 29.802 30.300 -0.022 0.000 0.850 187 R HN 0.044 nan 8.270 nan 0.000 0.433 188 K N -0.054 120.386 120.400 0.066 0.000 2.057 188 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 188 K C 1.934 178.546 176.600 0.020 0.000 1.049 188 K CA 1.473 57.796 56.287 0.060 0.000 0.931 188 K CB -0.211 32.326 32.500 0.062 0.000 0.714 188 K HN 0.281 nan 8.250 nan 0.000 0.440 189 A N 0.882 123.721 122.820 0.032 0.000 1.940 189 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 189 A C 2.437 179.932 177.584 -0.148 0.000 1.176 189 A CA 1.687 53.762 52.037 0.063 0.000 0.631 189 A CB -1.121 17.971 19.000 0.153 0.000 0.814 189 A HN 0.584 nan 8.150 nan 0.000 0.446 190 C N -1.319 117.790 119.300 -0.318 0.000 2.413 190 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 190 C C 2.785 177.518 174.990 -0.428 0.000 1.228 190 C CA 1.366 59.954 59.018 -0.716 0.000 1.731 190 C CB -1.229 26.317 27.740 -0.323 0.000 2.042 190 C HN 0.485 nan 8.230 nan 0.000 0.468 191 V N 1.658 121.457 119.914 -0.191 0.000 2.332 191 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 191 V C 1.994 178.017 176.094 -0.118 0.000 1.055 191 V CA 2.161 64.379 62.300 -0.138 0.000 1.038 191 V CB -0.673 31.094 31.823 -0.093 0.000 0.651 191 V HN 0.550 nan 8.190 nan 0.000 0.450 192 N N 0.624 119.274 118.700 -0.083 0.000 2.494 192 N HA -0.031 4.709 4.740 -0.000 0.000 0.182 192 N C 1.585 177.089 175.510 -0.009 0.000 1.076 192 N CA 1.154 54.190 53.050 -0.024 0.000 0.908 192 N CB -0.078 38.425 38.487 0.027 0.000 0.967 192 N HN 0.541 nan 8.380 nan 0.000 0.449 193 G N -0.507 108.243 108.800 -0.083 0.000 3.189 193 G HA2 0.004 3.964 3.960 -0.000 0.000 0.225 193 G HA3 0.004 3.964 3.960 -0.000 0.000 0.225 193 G C 1.173 176.065 174.900 -0.013 0.000 1.159 193 G CA 0.696 45.816 45.100 0.034 0.000 0.763 193 G HN 0.412 nan 8.290 nan 0.000 0.549 194 T N -1.449 113.055 114.554 -0.083 0.000 3.518 194 T HA 0.168 4.518 4.350 -0.000 0.000 0.211 194 T C 2.207 176.812 174.700 -0.158 0.000 0.940 194 T CA -0.027 62.030 62.100 -0.072 0.000 1.307 194 T CB -0.344 68.503 68.868 -0.035 0.000 1.392 194 T HN -0.040 nan 8.240 nan 0.000 0.382 195 L N 1.957 123.082 121.223 -0.163 0.000 2.042 195 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 195 L C 2.879 179.658 176.870 -0.152 0.000 1.076 195 L CA 1.448 56.152 54.840 -0.226 0.000 0.749 195 L CB -1.038 40.967 42.059 -0.089 0.000 0.893 195 L HN 0.320 nan 8.230 nan 0.000 0.432 196 N N 0.611 119.273 118.700 -0.063 0.000 2.000 196 N HA -0.175 4.565 4.740 -0.000 0.000 0.198 196 N C 1.838 177.346 175.510 -0.004 0.000 1.057 196 N CA 1.989 55.039 53.050 0.001 0.000 0.858 196 N CB -0.807 37.694 38.487 0.023 0.000 1.057 196 N HN 0.370 nan 8.380 nan 0.000 0.423 197 G N 0.796 109.579 108.800 -0.028 0.000 2.422 197 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 197 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 197 G C 1.794 176.658 174.900 -0.060 0.000 1.140 197 G CA 0.367 45.448 45.100 -0.032 0.000 0.775 197 G HN 0.228 nan 8.290 nan 0.000 0.545 198 L N -0.081 121.053 121.223 -0.148 0.000 2.095 198 L HA -0.027 4.313 4.340 -0.000 0.000 0.204 198 L C 2.957 179.729 176.870 -0.162 0.000 1.080 198 L CA 0.505 55.211 54.840 -0.223 0.000 0.759 198 L CB -0.456 41.285 42.059 -0.530 0.000 0.914 198 L HN 0.209 nan 8.230 nan 0.000 0.439 199 C N -0.654 118.549 119.300 -0.163 0.000 2.425 199 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 199 C C 2.944 178.080 174.990 0.244 0.000 1.280 199 C CA 1.234 60.278 59.018 0.043 0.000 1.744 199 C CB -0.847 26.919 27.740 0.044 0.000 1.989 199 C HN 0.509 nan 8.230 nan 0.000 0.491 200 T N 1.229 115.897 114.554 0.190 0.000 2.746 200 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 200 T C 1.722 176.467 174.700 0.074 0.000 1.039 200 T CA 1.179 63.373 62.100 0.157 0.000 1.142 200 T CB -0.135 68.768 68.868 0.058 0.000 0.866 200 T HN 0.304 nan 8.240 nan 0.000 0.444 201 I N 0.708 121.303 120.570 0.042 0.000 2.333 201 I HA 0.060 4.230 4.170 -0.000 0.000 0.246 201 I C 2.118 178.266 176.117 0.053 0.000 1.106 201 I CA 1.167 62.480 61.300 0.021 0.000 1.411 201 I CB -0.966 37.028 38.000 -0.009 0.000 1.082 201 I HN 0.256 nan 8.210 nan 0.000 0.420 202 L N -0.032 121.242 121.223 0.084 0.000 2.492 202 L HA -0.033 4.307 4.340 -0.000 0.000 0.223 202 L C 0.130 177.088 176.870 0.145 0.000 1.132 202 L CA 0.171 55.076 54.840 0.108 0.000 0.850 202 L CB -0.250 41.892 42.059 0.140 0.000 0.966 202 L HN 0.254 nan 8.230 nan 0.000 0.454 203 D N 0.966 121.492 120.400 0.210 0.000 3.508 203 D HA -0.189 4.451 4.640 -0.000 0.000 0.232 203 D C -0.661 175.824 176.300 0.309 0.000 1.131 203 D CA 0.805 55.010 54.000 0.342 0.000 1.040 203 D CB -0.656 40.286 40.800 0.237 0.000 0.879 203 D HN 0.432 nan 8.370 nan 0.000 0.407 204 C N 1.573 121.051 119.300 0.296 0.000 3.306 204 C HA 0.806 5.266 4.460 -0.000 0.000 0.335 204 C C 0.189 175.141 174.990 -0.064 0.000 1.382 204 C CA -0.598 58.514 59.018 0.157 0.000 1.254 204 C CB 0.939 28.740 27.740 0.102 0.000 1.555 204 C HN 0.650 nan 8.230 nan 0.000 0.463 205 N N 0.242 118.699 118.700 -0.405 0.000 2.405 205 N HA 0.448 5.188 4.740 -0.000 0.000 0.269 205 N C 0.510 175.850 175.510 -0.284 0.000 1.249 205 N CA -0.818 51.772 53.050 -0.767 0.000 0.974 205 N CB 0.175 37.996 38.487 -1.110 0.000 1.204 205 N HN 0.745 nan 8.380 nan 0.000 0.565 206 I N -0.700 119.738 120.570 -0.221 0.000 2.226 206 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 206 I C 2.241 178.345 176.117 -0.022 0.000 1.100 206 I CA 1.765 63.048 61.300 -0.028 0.000 1.374 206 I CB -0.524 37.486 38.000 0.016 0.000 1.057 206 I HN 0.747 nan 8.210 nan 0.000 0.413 207 A N 0.169 122.940 122.820 -0.082 0.000 1.929 207 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 207 A C 2.185 179.660 177.584 -0.182 0.000 1.176 207 A CA 1.382 53.353 52.037 -0.110 0.000 0.628 207 A CB -0.488 18.472 19.000 -0.068 0.000 0.816 207 A HN 0.411 nan 8.150 nan 0.000 0.444 208 E N -1.250 118.865 120.200 -0.142 0.000 2.077 208 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 208 E C 1.715 178.240 176.600 -0.125 0.000 0.989 208 E CA 1.353 57.682 56.400 -0.118 0.000 0.800 208 E CB -0.271 29.382 29.700 -0.078 0.000 0.746 208 E HN 0.706 nan 8.360 nan 0.000 0.452 209 F N 1.160 120.978 119.950 -0.219 0.000 2.075 209 F HA -0.089 4.438 4.527 0.000 0.000 0.297 209 F C 2.210 177.779 175.800 -0.384 0.000 1.113 209 F CA 1.896 59.766 58.000 -0.216 0.000 1.218 209 F CB -0.785 38.127 39.000 -0.146 0.000 0.984 209 F HN -0.031 nan 8.300 nan 0.000 0.472 210 G N -0.215 108.068 108.800 -0.862 0.000 2.475 210 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 210 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 210 G C 1.705 176.105 174.900 -0.833 0.000 1.125 210 G CA 0.833 44.931 45.100 -1.670 0.000 0.755 210 G HN 0.657 nan 8.290 nan 0.000 0.565 211 A N -0.122 122.390 122.820 -0.513 0.000 2.167 211 A HA 0.395 4.715 4.320 -0.000 0.000 0.214 211 A C 1.219 178.648 177.584 -0.259 0.000 1.151 211 A CA -0.096 51.767 52.037 -0.290 0.000 0.735 211 A CB -0.161 18.726 19.000 -0.188 0.000 0.802 211 A HN 0.334 nan 8.150 nan 0.000 0.467 212 L N 0.614 121.624 121.223 -0.354 0.000 2.453 212 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 212 L C -1.056 175.678 176.870 -0.227 0.000 1.182 212 L CA -1.402 53.275 54.840 -0.273 0.000 0.858 212 L CB 0.275 42.142 42.059 -0.319 0.000 1.120 212 L HN 0.136 nan 8.230 nan 0.000 0.474 213 P HA -0.142 nan 4.420 nan 0.000 0.221 213 P C 1.271 178.525 177.300 -0.075 0.000 1.145 213 P CA 1.041 64.090 63.100 -0.085 0.000 0.795 213 P CB 0.038 31.707 31.700 -0.052 0.000 0.775 214 V N -2.310 117.551 119.914 -0.088 0.000 3.573 214 V HA -0.011 4.109 4.120 -0.000 0.000 0.270 214 V C 2.450 178.509 176.094 -0.058 0.000 1.221 214 V CA 1.189 63.465 62.300 -0.040 0.000 1.163 214 V CB -1.462 30.363 31.823 0.003 0.000 0.847 214 V HN 0.148 nan 8.190 nan 0.000 0.468 215 S N 0.633 116.197 115.700 -0.226 0.000 2.368 215 S HA -0.261 4.209 4.470 -0.000 0.000 0.224 215 S C 1.937 176.568 174.600 0.053 0.000 1.029 215 S CA 1.574 59.551 58.200 -0.371 0.000 0.988 215 S CB -0.510 62.137 63.200 -0.922 0.000 0.838 215 S HN 0.762 nan 8.310 nan 0.000 0.462 216 E N 1.008 121.253 120.200 0.076 0.000 2.058 216 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 216 E C 2.178 178.807 176.600 0.048 0.000 0.997 216 E CA 1.385 57.864 56.400 0.133 0.000 0.801 216 E CB -0.433 29.304 29.700 0.061 0.000 0.746 216 E HN 0.609 nan 8.360 nan 0.000 0.450 217 S N -0.197 115.529 115.700 0.043 0.000 2.368 217 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 217 S C 2.062 176.732 174.600 0.117 0.000 1.029 217 S CA 0.879 59.104 58.200 0.042 0.000 0.988 217 S CB -0.257 62.975 63.200 0.053 0.000 0.838 217 S HN 0.302 nan 8.310 nan 0.000 0.462 218 L N 0.916 122.272 121.223 0.222 0.000 1.989 218 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 218 L C 2.559 179.609 176.870 0.300 0.000 1.071 218 L CA 1.281 56.329 54.840 0.347 0.000 0.749 218 L CB -0.652 41.646 42.059 0.398 0.000 0.890 218 L HN 0.225 nan 8.230 nan 0.000 0.431 219 V N -0.207 119.901 119.914 0.322 0.000 2.261 219 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 219 V C 2.464 178.661 176.094 0.172 0.000 1.047 219 V CA 1.811 64.292 62.300 0.301 0.000 1.015 219 V CB -0.524 31.579 31.823 0.467 0.000 0.642 219 V HN 0.408 nan 8.190 nan 0.000 0.446 220 K N -0.323 120.121 120.400 0.074 0.000 2.097 220 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 220 K C 2.199 178.765 176.600 -0.057 0.000 1.049 220 K CA 1.829 58.088 56.287 -0.047 0.000 0.933 220 K CB -0.430 31.952 32.500 -0.197 0.000 0.717 220 K HN 0.490 nan 8.250 nan 0.000 0.442 221 T N 2.017 116.512 114.554 -0.098 0.000 2.708 221 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 221 T C 1.908 176.521 174.700 -0.144 0.000 1.037 221 T CA 1.024 62.960 62.100 -0.274 0.000 1.146 221 T CB -0.179 68.256 68.868 -0.722 0.000 0.865 221 T HN 0.095 nan 8.240 nan 0.000 0.435 222 L N 0.247 121.489 121.223 0.031 0.000 2.017 222 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 222 L C 2.466 179.470 176.870 0.224 0.000 1.073 222 L CA 1.207 56.159 54.840 0.187 0.000 0.745 222 L CB -0.588 41.611 42.059 0.234 0.000 0.894 222 L HN 0.248 nan 8.230 nan 0.000 0.432 223 I N -0.308 120.325 120.570 0.105 0.000 2.208 223 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 223 I C 2.818 179.011 176.117 0.128 0.000 1.097 223 I CA 1.699 63.050 61.300 0.085 0.000 1.363 223 I CB -0.435 37.598 38.000 0.055 0.000 1.051 223 I HN 0.383 nan 8.210 nan 0.000 0.413 224 S N 0.355 116.093 115.700 0.062 0.000 2.399 224 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 224 S C 1.791 176.425 174.600 0.057 0.000 1.022 224 S CA 1.308 59.526 58.200 0.030 0.000 0.983 224 S CB -0.442 62.738 63.200 -0.033 0.000 0.803 224 S HN 0.515 nan 8.310 nan 0.000 0.480 225 E N 0.197 120.455 120.200 0.096 0.000 2.047 225 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 225 E C 1.734 178.413 176.600 0.132 0.000 0.987 225 E CA 1.217 57.673 56.400 0.094 0.000 0.799 225 E CB -0.320 29.434 29.700 0.090 0.000 0.752 225 E HN 0.574 nan 8.360 nan 0.000 0.449 226 F N 1.251 121.247 119.950 0.076 0.000 2.091 226 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 226 F C 2.487 178.247 175.800 -0.067 0.000 1.103 226 F CA 1.392 59.475 58.000 0.139 0.000 1.228 226 F CB -0.702 38.419 39.000 0.202 0.000 0.984 226 F HN 0.014 nan 8.300 nan 0.000 0.477 227 A N -0.241 122.648 122.820 0.116 0.000 1.940 227 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 227 A C 2.385 179.903 177.584 -0.110 0.000 1.176 227 A CA 1.828 53.831 52.037 -0.057 0.000 0.631 227 A CB -1.323 17.677 19.000 0.001 0.000 0.814 227 A HN 0.334 nan 8.150 nan 0.000 0.446 228 A N -0.711 122.084 122.820 -0.042 0.000 1.930 228 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 228 A C 2.215 179.767 177.584 -0.053 0.000 1.175 228 A CA 1.724 53.740 52.037 -0.034 0.000 0.627 228 A CB -0.747 18.254 19.000 0.002 0.000 0.815 228 A HN 0.370 nan 8.150 nan 0.000 0.443 229 V N -0.266 119.614 119.914 -0.057 0.000 2.323 229 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 229 V C 3.040 179.006 176.094 -0.214 0.000 1.041 229 V CA 1.707 64.011 62.300 0.006 0.000 1.025 229 V CB -1.189 30.701 31.823 0.112 0.000 0.656 229 V HN 0.584 nan 8.190 nan 0.000 0.451 230 A N -0.328 122.061 122.820 -0.718 0.000 1.940 230 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 230 A C 2.304 179.473 177.584 -0.691 0.000 1.176 230 A CA 1.890 53.172 52.037 -1.258 0.000 0.631 230 A CB -0.500 17.427 19.000 -1.789 0.000 0.814 230 A HN 0.517 nan 8.150 nan 0.000 0.446 231 E N 0.390 120.321 120.200 -0.449 0.000 2.110 231 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 231 E C 1.390 177.840 176.600 -0.250 0.000 0.988 231 E CA 1.163 57.373 56.400 -0.316 0.000 0.804 231 E CB -0.151 29.504 29.700 -0.075 0.000 0.745 231 E HN 0.422 nan 8.360 nan 0.000 0.458 232 K N 0.454 120.716 120.400 -0.231 0.000 2.283 232 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 232 K C 1.245 177.648 176.600 -0.328 0.000 1.048 232 K CA 0.712 56.822 56.287 -0.295 0.000 0.948 232 K CB -0.020 32.218 32.500 -0.436 0.000 0.742 232 K HN 0.312 nan 8.250 nan 0.000 0.458 233 E N -0.024 120.021 120.200 -0.259 0.000 2.496 233 E HA 0.238 4.588 4.350 -0.000 0.000 0.200 233 E C -0.209 176.271 176.600 -0.200 0.000 1.016 233 E CA 0.013 56.325 56.400 -0.148 0.000 0.962 233 E CB 0.384 30.115 29.700 0.053 0.000 1.071 233 E HN 0.182 nan 8.360 nan 0.000 0.457 234 A N 1.306 123.929 122.820 -0.329 0.000 2.869 234 A HA -0.185 4.135 4.320 -0.000 0.000 0.280 234 A C 0.091 177.233 177.584 -0.737 0.000 1.458 234 A CA 0.594 52.361 52.037 -0.450 0.000 0.776 234 A CB -1.722 17.236 19.000 -0.069 0.000 1.028 234 A HN 0.272 nan 8.150 nan 0.000 0.547 235 I N -0.261 119.788 120.570 -0.868 0.000 2.406 235 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 235 I C -0.415 175.211 176.117 -0.818 0.000 0.999 235 I CA -0.612 60.294 61.300 -0.657 0.000 1.124 235 I CB 1.450 39.164 38.000 -0.477 0.000 1.289 235 I HN 0.276 nan 8.210 nan 0.000 0.441 236 Y N 6.075 126.402 120.300 0.045 0.000 2.842 236 Y HA 0.420 4.970 4.550 -0.000 0.000 0.334 236 Y C 0.296 176.292 175.900 0.160 0.000 1.019 236 Y CA -0.643 57.483 58.100 0.044 0.000 1.258 236 Y CB 0.778 39.267 38.460 0.048 0.000 1.106 236 Y HN 0.308 nan 8.280 nan 0.000 0.545 237 L N 3.094 124.365 121.223 0.080 0.000 2.453 237 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 237 L C 0.499 177.475 176.870 0.178 0.000 1.182 237 L CA 0.065 54.939 54.840 0.056 0.000 0.858 237 L CB 0.518 42.510 42.059 -0.113 0.000 1.120 237 L HN 0.545 nan 8.230 nan 0.000 0.474 238 D N 3.290 123.855 120.400 0.275 0.000 2.402 238 D HA 0.033 4.673 4.640 -0.000 0.000 0.235 238 D C 0.900 177.281 176.300 0.136 0.000 1.226 238 D CA 0.118 54.234 54.000 0.194 0.000 0.918 238 D CB 0.894 41.817 40.800 0.206 0.000 1.043 238 D HN 0.503 nan 8.370 nan 0.000 0.506 239 Q N 2.172 122.031 119.800 0.099 0.000 2.119 239 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 239 Q C 1.847 177.913 176.000 0.109 0.000 0.972 239 Q CA 1.360 57.214 55.803 0.085 0.000 0.847 239 Q CB 0.112 28.880 28.738 0.051 0.000 0.903 239 Q HN 0.586 nan 8.270 nan 0.000 0.433 240 A N 1.729 124.609 122.820 0.099 0.000 1.898 240 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 240 A C 1.982 179.655 177.584 0.147 0.000 1.181 240 A CA 1.749 53.859 52.037 0.121 0.000 0.620 240 A CB -0.398 18.651 19.000 0.082 0.000 0.819 240 A HN 0.431 nan 8.150 nan 0.000 0.442 241 E N 0.013 120.284 120.200 0.119 0.000 2.152 241 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 241 E C 1.493 178.169 176.600 0.126 0.000 0.983 241 E CA 1.482 57.946 56.400 0.106 0.000 0.818 241 E CB -0.814 28.936 29.700 0.083 0.000 0.758 241 E HN 0.198 nan 8.360 nan 0.000 0.467 242 V N 0.390 120.389 119.914 0.142 0.000 2.332 242 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 242 V C 2.219 178.394 176.094 0.134 0.000 1.055 242 V CA 2.056 64.441 62.300 0.142 0.000 1.038 242 V CB -0.841 31.042 31.823 0.100 0.000 0.651 242 V HN 0.384 nan 8.190 nan 0.000 0.450 243 Y N 1.486 121.802 120.300 0.028 0.000 2.181 243 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 243 Y C 2.664 178.550 175.900 -0.023 0.000 1.146 243 Y CA 2.195 60.296 58.100 0.003 0.000 1.164 243 Y CB -0.668 37.800 38.460 0.013 0.000 0.982 243 Y HN 0.237 nan 8.280 nan 0.000 0.515 244 T N -0.820 113.703 114.554 -0.051 0.000 2.746 244 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 244 T C 1.564 176.183 174.700 -0.135 0.000 1.039 244 T CA 1.818 63.842 62.100 -0.127 0.000 1.142 244 T CB -0.595 68.273 68.868 0.000 0.000 0.866 244 T HN 0.505 nan 8.240 nan 0.000 0.444 245 H N 1.133 120.110 119.070 -0.154 0.000 2.352 245 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 245 H C 1.957 177.145 175.328 -0.234 0.000 1.097 245 H CA 1.400 57.360 56.048 -0.148 0.000 1.311 245 H CB -0.616 29.102 29.762 -0.074 0.000 1.377 245 H HN 0.371 nan 8.280 nan 0.000 0.504 246 I N -0.861 119.475 120.570 -0.391 0.000 2.286 246 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 246 I C 2.412 178.030 176.117 -0.831 0.000 1.104 246 I CA 0.837 61.827 61.300 -0.517 0.000 1.397 246 I CB -0.178 37.642 38.000 -0.301 0.000 1.072 246 I HN 0.097 nan 8.210 nan 0.000 0.417 247 V N 0.561 119.902 119.914 -0.954 0.000 2.469 247 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 247 V C 2.379 177.985 176.094 -0.813 0.000 1.064 247 V CA 1.781 63.361 62.300 -1.200 0.000 1.066 247 V CB -0.748 30.602 31.823 -0.787 0.000 0.667 247 V HN 0.501 nan 8.190 nan 0.000 0.461 248 Q N 0.023 119.533 119.800 -0.484 0.000 2.224 248 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 248 Q C 2.337 178.189 176.000 -0.246 0.000 0.970 248 Q CA 1.889 57.532 55.803 -0.267 0.000 0.865 248 Q CB -0.367 28.289 28.738 -0.138 0.000 0.922 248 Q HN 0.865 nan 8.270 nan 0.000 0.445 249 T N -2.415 111.936 114.554 -0.338 0.000 3.007 249 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 249 T C 1.451 176.132 174.700 -0.032 0.000 1.107 249 T CA 0.778 62.759 62.100 -0.199 0.000 1.118 249 T CB -0.418 68.331 68.868 -0.198 0.000 0.889 249 T HN 0.409 nan 8.240 nan 0.000 0.506 250 Y N 1.127 121.366 120.300 -0.102 0.000 2.439 250 Y HA 0.069 4.619 4.550 -0.000 0.000 0.292 250 Y C 1.336 177.188 175.900 -0.081 0.000 1.130 250 Y CA -0.345 57.707 58.100 -0.081 0.000 1.254 250 Y CB -0.124 38.292 38.460 -0.074 0.000 1.000 250 Y HN 0.219 nan 8.280 nan 0.000 0.554 251 D N 2.219 122.650 120.400 0.053 0.000 2.502 251 D HA -0.055 4.585 4.640 -0.000 0.000 0.249 251 D C -1.500 174.791 176.300 -0.015 0.000 1.188 251 D CA -1.602 52.401 54.000 0.005 0.000 0.890 251 D CB 0.988 41.772 40.800 -0.027 0.000 1.140 251 D HN 0.101 nan 8.370 nan 0.000 0.505 252 P HA -0.130 nan 4.420 nan 0.000 0.222 252 P C 0.529 177.820 177.300 -0.015 0.000 1.147 252 P CA 0.712 63.803 63.100 -0.016 0.000 0.790 252 P CB 0.381 32.075 31.700 -0.011 0.000 0.780 253 N N -0.348 118.342 118.700 -0.017 0.000 2.457 253 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 253 N C 1.585 177.077 175.510 -0.030 0.000 1.050 253 N CA 0.926 53.968 53.050 -0.014 0.000 0.906 253 N CB -0.459 38.022 38.487 -0.010 0.000 0.968 253 N HN 0.214 nan 8.380 nan 0.000 0.445 254 G N 1.083 109.849 108.800 -0.058 0.000 3.411 254 G HA2 0.261 4.221 3.960 -0.000 0.000 0.186 254 G HA3 0.261 4.221 3.960 -0.000 0.000 0.186 254 G C 0.886 175.661 174.900 -0.207 0.000 1.766 254 G CA -0.133 44.907 45.100 -0.101 0.000 0.971 254 G HN 0.247 nan 8.290 nan 0.000 0.590 255 I N -1.038 119.352 120.570 -0.300 0.000 3.928 255 I HA 0.401 4.571 4.170 -0.000 0.000 0.335 255 I C 1.957 177.875 176.117 -0.331 0.000 1.325 255 I CA 0.460 61.384 61.300 -0.627 0.000 1.107 255 I CB 0.392 38.040 38.000 -0.587 0.000 1.014 255 I HN 0.339 nan 8.210 nan 0.000 0.400 256 G N 2.534 111.246 108.800 -0.146 0.000 2.547 256 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.221 256 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.221 256 G C 1.470 176.330 174.900 -0.066 0.000 1.140 256 G CA 1.116 46.184 45.100 -0.053 0.000 0.760 256 G HN 0.501 nan 8.290 nan 0.000 0.583 257 L N 0.189 121.401 121.223 -0.018 0.000 2.554 257 L HA 0.162 4.502 4.340 -0.000 0.000 0.226 257 L C 0.979 177.855 176.870 0.010 0.000 1.137 257 L CA -0.252 54.583 54.840 -0.009 0.000 0.863 257 L CB -0.316 41.768 42.059 0.043 0.000 0.985 257 L HN 0.316 nan 8.230 nan 0.000 0.451 258 H N -1.534 117.440 119.070 -0.161 0.000 2.547 258 H HA 0.179 4.735 4.556 -0.000 0.000 0.362 258 H C -0.912 174.247 175.328 -0.282 0.000 1.181 258 H CA -0.700 55.270 56.048 -0.129 0.000 1.376 258 H CB 0.740 30.481 29.762 -0.035 0.000 1.488 258 H HN -0.117 nan 8.280 nan 0.000 0.583 259 Y N 1.482 121.770 120.300 -0.020 0.000 2.323 259 Y HA 0.159 4.709 4.550 -0.000 0.000 0.331 259 Y C -1.749 174.150 175.900 -0.001 0.000 1.092 259 Y CA -2.409 55.596 58.100 -0.159 0.000 1.150 259 Y CB 0.663 38.861 38.460 -0.436 0.000 1.200 259 Y HN 0.495 nan 8.280 nan 0.000 0.472 260 P HA 0.035 nan 4.420 nan 0.000 0.271 260 P C -0.242 177.169 177.300 0.185 0.000 1.233 260 P CA -0.333 62.850 63.100 0.139 0.000 0.789 260 P CB 0.759 32.511 31.700 0.087 0.000 0.951 264 Q N 1.044 120.994 119.800 0.250 0.000 2.061 264 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 264 Q C 1.027 177.045 176.000 0.031 0.000 0.984 264 Q CA 2.082 57.966 55.803 0.135 0.000 0.846 264 Q CB -0.125 28.694 28.738 0.135 0.000 0.902 264 Q HN 0.488 nan 8.270 nan 0.000 0.421 265 D N 0.452 120.875 120.400 0.037 0.000 2.087 265 D HA -0.167 4.473 4.640 -0.000 0.000 0.192 265 D C 1.797 178.096 176.300 -0.001 0.000 0.993 265 D CA 1.071 55.084 54.000 0.021 0.000 0.828 265 D CB -0.218 40.603 40.800 0.036 0.000 0.968 265 D HN 0.097 nan 8.370 nan 0.000 0.448 266 L N 0.200 121.403 121.223 -0.034 0.000 2.121 266 L HA -0.001 4.339 4.340 -0.000 0.000 0.200 266 L C 1.981 178.810 176.870 -0.070 0.000 1.077 266 L CA 1.034 55.845 54.840 -0.048 0.000 0.766 266 L CB -0.400 41.618 42.059 -0.069 0.000 0.931 266 L HN -0.086 nan 8.230 nan 0.000 0.452 267 I N -0.070 120.329 120.570 -0.285 0.000 2.233 267 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 267 I C 2.377 178.351 176.117 -0.238 0.000 1.093 267 I CA 1.323 62.379 61.300 -0.407 0.000 1.380 267 I CB -1.408 35.929 38.000 -1.105 0.000 1.067 267 I HN 0.317 nan 8.210 nan 0.000 0.413 268 K N 0.681 120.930 120.400 -0.251 0.000 2.044 268 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 268 K C 1.291 177.805 176.600 -0.143 0.000 1.049 268 K CA 0.986 57.186 56.287 -0.146 0.000 0.945 268 K CB -0.035 32.422 32.500 -0.072 0.000 0.724 268 K HN 0.320 nan 8.250 nan 0.000 0.440 269 N N 0.184 118.837 118.700 -0.079 0.000 2.205 269 N HA 0.021 4.761 4.740 -0.000 0.000 0.201 269 N C -0.674 174.841 175.510 0.008 0.000 1.128 269 N CA 0.133 53.140 53.050 -0.071 0.000 0.867 269 N CB 0.284 38.752 38.487 -0.032 0.000 0.996 269 N HN 0.304 nan 8.380 nan 0.000 0.503 270 H N -0.022 119.006 119.070 -0.071 0.000 2.741 270 H HA -0.166 4.390 4.556 -0.000 0.000 0.305 270 H C -0.241 175.065 175.328 -0.037 0.000 1.169 270 H CA 0.270 56.283 56.048 -0.057 0.000 1.144 270 H CB -0.994 28.739 29.762 -0.050 0.000 1.397 270 H HN 0.177 nan 8.280 nan 0.000 0.409 271 R N 0.510 121.055 120.500 0.075 0.000 2.536 271 R HA 0.452 4.792 4.340 -0.000 0.000 0.279 271 R C 0.377 176.698 176.300 0.034 0.000 1.001 271 R CA -1.005 55.121 56.100 0.042 0.000 1.027 271 R CB 1.462 31.779 30.300 0.029 0.000 1.096 271 R HN 0.043 nan 8.270 nan 0.000 0.502 272 L N 1.575 122.821 121.223 0.038 0.000 2.485 272 L HA 0.051 4.390 4.340 -0.000 0.000 0.275 272 L C 1.247 178.157 176.870 0.067 0.000 1.207 272 L CA 0.191 55.063 54.840 0.053 0.000 0.855 272 L CB 0.416 42.511 42.059 0.059 0.000 1.114 272 L HN 0.778 nan 8.230 nan 0.000 0.485 273 T N -1.709 112.891 114.554 0.076 0.000 2.862 273 T HA 0.195 4.545 4.350 -0.000 0.000 0.276 273 T C 0.605 175.375 174.700 0.118 0.000 0.974 273 T CA -0.856 61.290 62.100 0.077 0.000 0.966 273 T CB 1.156 70.051 68.868 0.045 0.000 1.072 273 T HN 0.498 nan 8.240 nan 0.000 0.538 274 E N -0.066 120.212 120.200 0.130 0.000 2.403 274 E HA 0.125 4.475 4.350 -0.000 0.000 0.187 274 E C 1.375 178.055 176.600 0.134 0.000 1.073 274 E CA -0.132 56.396 56.400 0.214 0.000 0.888 274 E CB -0.308 29.514 29.700 0.203 0.000 1.035 274 E HN 0.652 nan 8.360 nan 0.000 0.471 275 I N 1.475 122.062 120.570 0.028 0.000 2.286 275 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 275 I C 1.263 177.310 176.117 -0.117 0.000 1.115 275 I CA 1.357 62.628 61.300 -0.047 0.000 1.392 275 I CB 0.153 38.067 38.000 -0.144 0.000 1.065 275 I HN -0.129 nan 8.210 nan 0.000 0.418 276 D N -0.323 119.928 120.400 -0.249 0.000 2.311 276 D HA -0.189 4.451 4.640 -0.000 0.000 0.212 276 D C 1.076 177.009 176.300 -0.613 0.000 0.972 276 D CA 1.372 55.093 54.000 -0.466 0.000 0.887 276 D CB -0.123 40.263 40.800 -0.690 0.000 0.915 276 D HN 0.505 nan 8.370 nan 0.000 0.497 277 Y N -0.913 119.415 120.300 0.047 0.000 2.584 277 Y HA 0.359 4.909 4.550 -0.000 0.000 0.254 277 Y C 1.388 177.275 175.900 -0.023 0.000 1.177 277 Y CA -0.297 57.806 58.100 0.006 0.000 1.216 277 Y CB 0.261 38.771 38.460 0.083 0.000 1.172 277 Y HN -0.090 nan 8.280 nan 0.000 0.529 278 I N -1.250 119.362 120.570 0.069 0.000 4.305 278 I HA 0.021 4.191 4.170 -0.000 0.000 0.258 278 I C 1.504 177.672 176.117 0.086 0.000 0.792 278 I CA -0.328 61.045 61.300 0.122 0.000 2.590 278 I CB -0.005 38.097 38.000 0.170 0.000 1.507 278 I HN -0.144 nan 8.210 nan 0.000 0.504 279 N N 1.600 120.380 118.700 0.133 0.000 2.223 279 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 279 N C 1.717 177.249 175.510 0.037 0.000 1.016 279 N CA 1.642 54.731 53.050 0.064 0.000 0.863 279 N CB -0.263 38.289 38.487 0.108 0.000 0.983 279 N HN 0.570 nan 8.380 nan 0.000 0.429 280 G N 1.037 109.864 108.800 0.045 0.000 2.432 280 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 280 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 280 G C 1.690 176.600 174.900 0.017 0.000 1.135 280 G CA 0.922 46.082 45.100 0.101 0.000 0.767 280 G HN 0.402 nan 8.290 nan 0.000 0.550 281 A N 0.140 122.922 122.820 -0.063 0.000 1.897 281 A HA 0.168 4.488 4.320 -0.000 0.000 0.215 281 A C 2.574 180.090 177.584 -0.114 0.000 1.181 281 A CA 1.553 53.524 52.037 -0.110 0.000 0.620 281 A CB -0.541 18.374 19.000 -0.143 0.000 0.821 281 A HN 0.220 nan 8.150 nan 0.000 0.443 282 V N -1.588 118.228 119.914 -0.162 0.000 2.332 282 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 282 V C 2.239 178.334 176.094 0.001 0.000 1.055 282 V CA 1.948 64.148 62.300 -0.167 0.000 1.038 282 V CB -0.935 30.554 31.823 -0.557 0.000 0.651 282 V HN 0.862 nan 8.190 nan 0.000 0.450 283 W N 1.418 122.618 121.300 -0.166 0.000 2.354 283 W HA -0.174 4.486 4.660 0.000 0.000 0.315 283 W C 2.741 179.190 176.519 -0.116 0.000 1.206 283 W CA 1.983 59.261 57.345 -0.111 0.000 1.290 283 W CB -0.746 28.664 29.460 -0.085 0.000 1.152 283 W HN 0.117 nan 8.180 nan 0.000 0.489 284 R N 0.644 121.073 120.500 -0.118 0.000 2.096 284 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 284 R C 2.345 178.496 176.300 -0.248 0.000 1.139 284 R CA 2.374 58.311 56.100 -0.273 0.000 0.952 284 R CB -0.396 29.763 30.300 -0.234 0.000 0.854 284 R HN 0.122 nan 8.270 nan 0.000 0.436 285 K N -0.916 119.343 120.400 -0.236 0.000 2.025 285 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 285 K C 2.096 178.430 176.600 -0.443 0.000 1.049 285 K CA 1.309 57.322 56.287 -0.457 0.000 0.933 285 K CB -0.350 31.978 32.500 -0.287 0.000 0.714 285 K HN 0.387 nan 8.250 nan 0.000 0.438 286 G N 1.334 110.063 108.800 -0.117 0.000 2.469 286 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 286 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 286 G C 1.415 176.323 174.900 0.013 0.000 1.150 286 G CA 0.645 45.757 45.100 0.020 0.000 0.763 286 G HN 0.199 nan 8.290 nan 0.000 0.561 287 Q N 0.711 120.496 119.800 -0.025 0.000 2.124 287 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 287 Q C 2.541 178.503 176.000 -0.064 0.000 0.977 287 Q CA 1.740 57.521 55.803 -0.037 0.000 0.850 287 Q CB -0.286 28.384 28.738 -0.115 0.000 0.901 287 Q HN 0.797 nan 8.270 nan 0.000 0.429 288 K N -1.243 119.062 120.400 -0.159 0.000 2.418 288 K HA -0.012 4.308 4.320 -0.000 0.000 0.195 288 K C 1.211 177.855 176.600 0.074 0.000 1.035 288 K CA 0.729 56.951 56.287 -0.108 0.000 1.003 288 K CB -0.010 32.387 32.500 -0.172 0.000 0.793 288 K HN 0.248 nan 8.250 nan 0.000 0.494 289 Y N 0.623 120.930 120.300 0.011 0.000 2.458 289 Y HA 0.150 4.700 4.550 -0.000 0.000 0.256 289 Y C -0.079 175.830 175.900 0.015 0.000 1.159 289 Y CA -0.822 57.285 58.100 0.012 0.000 1.261 289 Y CB 0.352 38.819 38.460 0.013 0.000 1.119 289 Y HN 0.094 nan 8.280 nan 0.000 0.524 290 N N 0.829 119.618 118.700 0.149 0.000 2.754 290 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 290 N C -1.537 174.033 175.510 0.099 0.000 1.093 290 N CA 0.349 53.459 53.050 0.099 0.000 0.699 290 N CB -1.211 37.324 38.487 0.079 0.000 1.016 290 N HN 0.027 nan 8.380 nan 0.000 0.552 291 V N 0.325 120.310 119.914 0.117 0.000 2.417 291 V HA 0.758 4.878 4.120 -0.000 0.000 0.291 291 V C 0.707 176.853 176.094 0.088 0.000 1.024 291 V CA -0.610 61.749 62.300 0.098 0.000 0.861 291 V CB 1.532 33.425 31.823 0.118 0.000 0.985 291 V HN 0.377 nan 8.190 nan 0.000 0.436 292 A N 3.554 126.414 122.820 0.067 0.000 2.450 292 A HA 0.550 4.870 4.320 -0.000 0.000 0.255 292 A C 0.708 178.324 177.584 0.053 0.000 1.096 292 A CA 0.363 52.438 52.037 0.064 0.000 0.778 292 A CB 0.042 19.069 19.000 0.046 0.000 1.031 292 A HN 1.119 nan 8.150 nan 0.000 0.494 293 T N 0.662 115.248 114.554 0.053 0.000 3.732 293 T HA 0.428 4.778 4.350 -0.000 0.000 0.234 293 T C -1.930 172.742 174.700 -0.046 0.000 1.146 293 T CA -0.775 61.338 62.100 0.021 0.000 1.454 293 T CB 0.972 69.863 68.868 0.038 0.000 0.910 293 T HN 0.436 nan 8.240 nan 0.000 0.640 294 P HA 0.006 nan 4.420 nan 0.000 0.219 294 P C 1.065 178.395 177.300 0.050 0.000 1.150 294 P CA 0.503 63.598 63.100 -0.010 0.000 0.814 294 P CB -0.038 31.724 31.700 0.102 0.000 0.787 295 F N 0.263 120.142 119.950 -0.118 0.000 2.186 295 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 295 F C 2.677 178.401 175.800 -0.127 0.000 1.090 295 F CA 0.335 58.282 58.000 -0.089 0.000 1.307 295 F CB -1.617 37.375 39.000 -0.012 0.000 1.019 295 F HN 0.019 nan 8.300 nan 0.000 0.489 296 C N -0.272 119.059 119.300 0.052 0.000 2.446 296 C HA 0.144 4.604 4.460 -0.000 0.000 0.277 296 C C 2.050 176.846 174.990 -0.324 0.000 1.275 296 C CA 0.151 59.134 59.018 -0.057 0.000 1.727 296 C CB -1.657 26.058 27.740 -0.041 0.000 2.010 296 C HN 0.365 nan 8.230 nan 0.000 0.486 300 T N 0.080 114.527 114.554 -0.180 0.000 2.684 300 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 300 T C 1.511 176.091 174.700 -0.200 0.000 1.036 300 T CA 2.259 64.247 62.100 -0.186 0.000 1.148 300 T CB -0.169 68.698 68.868 -0.003 0.000 0.863 300 T HN 0.430 nan 8.240 nan 0.000 0.436 301 Q N 0.336 120.075 119.800 -0.102 0.000 2.084 301 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 301 Q C 2.463 178.454 176.000 -0.015 0.000 0.978 301 Q CA 1.132 56.942 55.803 0.012 0.000 0.844 301 Q CB -0.399 28.328 28.738 -0.017 0.000 0.898 301 Q HN 0.464 nan 8.270 nan 0.000 0.426 302 L N -0.118 121.061 121.223 -0.074 0.000 2.046 302 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 302 L C 2.364 179.203 176.870 -0.051 0.000 1.077 302 L CA 0.827 55.632 54.840 -0.059 0.000 0.747 302 L CB -0.516 41.496 42.059 -0.079 0.000 0.896 302 L HN 0.116 nan 8.230 nan 0.000 0.432 303 V N -0.937 118.922 119.914 -0.093 0.000 2.343 303 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 303 V C 2.533 178.607 176.094 -0.033 0.000 1.051 303 V CA 1.621 63.865 62.300 -0.094 0.000 1.036 303 V CB -0.787 30.950 31.823 -0.144 0.000 0.654 303 V HN 0.434 nan 8.190 nan 0.000 0.451 304 H N 0.602 119.669 119.070 -0.007 0.000 2.387 304 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 304 H C 2.407 177.725 175.328 -0.017 0.000 1.099 304 H CA 1.517 57.562 56.048 -0.006 0.000 1.315 304 H CB -0.898 28.873 29.762 0.016 0.000 1.380 304 H HN 0.461 nan 8.280 nan 0.000 0.513 305 G N 0.609 109.470 108.800 0.101 0.000 2.421 305 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 305 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 305 G C 1.930 176.833 174.900 0.005 0.000 1.171 305 G CA 1.058 46.181 45.100 0.037 0.000 0.775 305 G HN 0.295 nan 8.290 nan 0.000 0.543 306 K N 0.779 121.174 120.400 -0.009 0.000 2.057 306 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 306 K C 2.385 178.951 176.600 -0.055 0.000 1.049 306 K CA 1.536 57.800 56.287 -0.039 0.000 0.931 306 K CB -0.322 32.149 32.500 -0.048 0.000 0.714 306 K HN 0.465 nan 8.250 nan 0.000 0.440 307 E N -0.194 119.994 120.200 -0.020 0.000 2.058 307 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 307 E C 1.927 178.499 176.600 -0.046 0.000 0.997 307 E CA 1.581 57.967 56.400 -0.024 0.000 0.801 307 E CB -0.123 29.605 29.700 0.048 0.000 0.746 307 E HN 0.314 nan 8.360 nan 0.000 0.450 308 E N 0.975 121.161 120.200 -0.023 0.000 2.072 308 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 308 E C 1.947 178.515 176.600 -0.053 0.000 0.985 308 E CA 0.868 57.248 56.400 -0.034 0.000 0.801 308 E CB -0.194 29.495 29.700 -0.018 0.000 0.750 308 E HN 0.200 nan 8.360 nan 0.000 0.452 309 L N -0.153 121.034 121.223 -0.059 0.000 2.083 309 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 309 L C 2.057 178.857 176.870 -0.116 0.000 1.083 309 L CA 0.918 55.715 54.840 -0.071 0.000 0.752 309 L CB -0.264 41.758 42.059 -0.062 0.000 0.899 309 L HN 0.205 nan 8.230 nan 0.000 0.433 310 L N -0.328 120.787 121.223 -0.180 0.000 2.611 310 L HA 0.178 4.518 4.340 -0.000 0.000 0.229 310 L C 1.189 177.876 176.870 -0.306 0.000 1.137 310 L CA 0.152 54.783 54.840 -0.348 0.000 0.901 310 L CB -0.529 41.195 42.059 -0.559 0.000 1.098 310 L HN 0.427 nan 8.230 nan 0.000 0.456 311 G N 1.368 110.078 108.800 -0.151 0.000 2.356 311 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.296 311 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.296 311 G C 0.469 175.330 174.900 -0.066 0.000 1.022 311 G CA 0.259 45.309 45.100 -0.083 0.000 0.961 311 G HN 0.527 nan 8.290 nan 0.000 0.510 312 A N -0.589 122.184 122.820 -0.079 0.000 2.498 312 A HA 0.642 4.962 4.320 -0.000 0.000 0.239 312 A C 0.745 178.327 177.584 -0.002 0.000 1.068 312 A CA 0.804 52.822 52.037 -0.032 0.000 0.766 312 A CB 0.528 19.509 19.000 -0.032 0.000 1.003 312 A HN 0.598 nan 8.150 nan 0.000 0.497 313 K N 0.000 120.410 120.400 0.017 0.000 2.780 313 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 313 K CA 0.000 56.296 56.287 0.014 0.000 0.838 313 K CB 0.000 32.508 32.500 0.013 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543