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 1yw4_1_A DATA FIRST_RESID 2 DATA SEQUENCE THSPSFLQHA LSSSDTRAEW PLPGGLAARW LAPGCVELNG DARGADSVLL DATA SEQUENCE SCGVHGNETA PIEVVDGXLT DIAAGQLALN CRLLVXFANL DAIRQGVRYG DATA SEQUENCE NYDXNRLFNG AHARHPELPE SVRAAELETL AAEFFAGARA RKLHYDLHTA DATA SEQUENCE IRGSVFEKFA IYPFLHXXRT HKREQLAWLQ RCGIEAVLLH TQPANTFSYF DATA SEQUENCE TSQYCEADAF TLELGKARPF GQNDLSRFSG IDGALRGLLS NPQANVPDLD DATA SEQUENCE EDKLPLFRAK YDLVKHSXXF KLNLADSVEN FTLLPDGXLI AXXXXXXXXA DATA SEQUENCE TGGEERILFP NPAVKPGLRA GIVVEPARLP S 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.582 174.700 -0.196 0.000 1.109 2 T CA 0.000 61.969 62.100 -0.219 0.000 1.349 2 T CB 0.000 68.716 68.868 -0.254 0.000 0.612 3 H N -0.599 118.294 119.070 -0.294 0.000 2.797 3 H HA 0.841 5.397 4.556 -0.000 0.000 0.372 3 H C -0.021 175.095 175.328 -0.354 0.000 1.168 3 H CA -0.563 55.278 56.048 -0.345 0.000 1.163 3 H CB 1.127 30.475 29.762 -0.689 0.000 1.778 3 H HN 0.493 nan 8.280 nan 0.000 0.551 4 S N 1.502 117.217 115.700 0.024 0.000 2.558 4 S HA 0.060 4.530 4.470 0.000 0.000 0.288 4 S C -1.263 173.348 174.600 0.018 0.000 1.318 4 S CA -0.810 57.402 58.200 0.021 0.000 1.056 4 S CB 0.251 63.508 63.200 0.095 0.000 0.853 4 S HN 0.771 nan 8.310 nan 0.000 0.505 5 P HA 0.022 nan 4.420 nan 0.000 0.229 5 P C 0.168 177.591 177.300 0.206 0.000 1.160 5 P CA 0.297 63.434 63.100 0.062 0.000 0.777 5 P CB 0.065 31.787 31.700 0.037 0.000 0.814 6 S N -0.908 114.911 115.700 0.199 0.000 2.438 6 S HA 0.310 4.780 4.470 0.000 0.000 0.293 6 S C 0.756 175.609 174.600 0.423 0.000 1.141 6 S CA -0.685 57.695 58.200 0.299 0.000 1.080 6 S CB -0.146 63.141 63.200 0.145 0.000 0.978 6 S HN -0.132 nan 8.310 nan 0.000 0.479 7 F N 3.786 123.988 119.950 0.421 0.000 2.134 7 F HA -0.084 4.443 4.527 0.000 0.000 0.299 7 F C 2.158 178.209 175.800 0.417 0.000 1.097 7 F CA 0.796 59.178 58.000 0.637 0.000 1.264 7 F CB -0.023 39.352 39.000 0.624 0.000 1.001 7 F HN 0.537 nan 8.300 nan 0.000 0.479 8 L N 0.370 121.726 121.223 0.222 0.000 2.012 8 L HA -0.264 4.076 4.340 0.000 0.000 0.210 8 L C 2.319 179.043 176.870 -0.244 0.000 1.073 8 L CA 2.009 56.570 54.840 -0.465 0.000 0.748 8 L CB -0.902 40.866 42.059 -0.485 0.000 0.891 8 L HN 0.201 nan 8.230 nan 0.000 0.431 9 Q N -0.642 119.106 119.800 -0.088 0.000 2.124 9 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 9 Q C 2.160 178.128 176.000 -0.054 0.000 0.977 9 Q CA 2.063 57.811 55.803 -0.091 0.000 0.850 9 Q CB -0.406 28.302 28.738 -0.050 0.000 0.901 9 Q HN 0.720 nan 8.270 nan 0.000 0.429 10 H N -0.740 118.299 119.070 -0.051 0.000 2.321 10 H HA -0.022 4.534 4.556 0.000 0.000 0.300 10 H C 1.615 176.778 175.328 -0.275 0.000 1.087 10 H CA 2.089 58.061 56.048 -0.125 0.000 1.319 10 H CB -0.229 29.500 29.762 -0.055 0.000 1.379 10 H HN 0.289 nan 8.280 nan 0.000 0.501 11 A N 0.527 123.205 122.820 -0.236 0.000 1.902 11 A HA -0.095 4.225 4.320 0.000 0.000 0.217 11 A C 2.550 180.017 177.584 -0.195 0.000 1.181 11 A CA 1.574 53.482 52.037 -0.215 0.000 0.623 11 A CB -0.807 18.258 19.000 0.107 0.000 0.818 11 A HN 0.484 nan 8.150 nan 0.000 0.443 12 L N -0.796 120.317 121.223 -0.183 0.000 2.072 12 L HA -0.077 4.263 4.340 0.000 0.000 0.205 12 L C 2.397 179.174 176.870 -0.155 0.000 1.079 12 L CA 1.377 56.130 54.840 -0.146 0.000 0.752 12 L CB -0.292 41.677 42.059 -0.150 0.000 0.906 12 L HN 0.269 nan 8.230 nan 0.000 0.436 13 S N -0.714 114.874 115.700 -0.186 0.000 2.603 13 S HA -0.019 4.451 4.470 0.000 0.000 0.220 13 S C 0.892 175.351 174.600 -0.235 0.000 0.967 13 S CA 0.107 58.202 58.200 -0.175 0.000 0.920 13 S CB -0.063 63.051 63.200 -0.142 0.000 0.773 13 S HN 0.399 nan 8.310 nan 0.000 0.529 14 S N 1.785 117.288 115.700 -0.330 0.000 3.317 14 S HA -0.189 4.281 4.470 0.000 0.000 0.358 14 S C 1.299 175.674 174.600 -0.374 0.000 0.945 14 S CA 0.439 58.409 58.200 -0.383 0.000 1.279 14 S CB -1.608 61.461 63.200 -0.219 0.000 0.905 14 S HN 0.576 nan 8.310 nan 0.000 0.507 15 S N 0.840 116.229 115.700 -0.519 0.000 2.359 15 S HA -0.109 4.361 4.470 0.000 0.000 0.224 15 S C 1.307 175.814 174.600 -0.155 0.000 1.035 15 S CA 1.368 59.414 58.200 -0.256 0.000 1.018 15 S CB -0.008 63.139 63.200 -0.090 0.000 0.876 15 S HN 0.763 nan 8.310 nan 0.000 0.448 16 D N -1.541 118.730 120.400 -0.215 0.000 3.368 16 D HA 0.409 5.049 4.640 0.000 0.000 0.189 16 D C 1.009 177.230 176.300 -0.130 0.000 1.279 16 D CA 0.705 54.661 54.000 -0.072 0.000 1.206 16 D CB 0.350 41.193 40.800 0.071 0.000 1.136 16 D HN 0.399 nan 8.370 nan 0.000 0.490 17 T N -1.937 112.576 114.554 -0.069 0.000 3.824 17 T HA 0.153 4.503 4.350 0.000 0.000 0.274 17 T C 0.717 175.445 174.700 0.046 0.000 0.906 17 T CA -0.237 61.836 62.100 -0.045 0.000 1.170 17 T CB 0.815 69.672 68.868 -0.019 0.000 1.047 17 T HN -0.021 nan 8.240 nan 0.000 0.421 18 R N 1.879 122.422 120.500 0.072 0.000 2.748 18 R HA 0.816 5.156 4.340 0.000 0.000 0.395 18 R C 0.158 176.533 176.300 0.125 0.000 1.128 18 R CA 0.116 56.289 56.100 0.122 0.000 1.042 18 R CB 0.529 30.875 30.300 0.077 0.000 1.392 18 R HN 0.728 nan 8.270 nan 0.000 0.582 19 A N 0.415 123.312 122.820 0.129 0.000 2.346 19 A HA 0.331 4.651 4.320 0.000 0.000 0.252 19 A C -0.282 177.384 177.584 0.138 0.000 1.089 19 A CA -0.173 51.947 52.037 0.138 0.000 0.797 19 A CB 0.394 19.493 19.000 0.166 0.000 1.047 19 A HN 0.352 nan 8.150 nan 0.000 0.494 20 E N 0.569 120.857 120.200 0.146 0.000 2.210 20 E HA 0.438 4.788 4.350 0.000 0.000 0.266 20 E C -1.771 175.010 176.600 0.302 0.000 0.883 20 E CA -0.587 55.874 56.400 0.103 0.000 0.761 20 E CB 0.887 30.639 29.700 0.086 0.000 1.156 20 E HN 0.604 nan 8.360 nan 0.000 0.412 21 W N 4.973 126.291 121.300 0.030 0.000 2.573 21 W HA 0.375 5.035 4.660 -0.000 0.000 0.326 21 W C -2.291 174.259 176.519 0.052 0.000 1.049 21 W CA -3.098 54.255 57.345 0.013 0.000 1.220 21 W CB 0.746 30.133 29.460 -0.122 0.000 1.373 21 W HN 0.360 nan 8.180 nan 0.000 0.507 22 P HA 0.224 nan 4.420 nan 0.000 0.275 22 P C -0.797 176.620 177.300 0.196 0.000 1.227 22 P CA -0.115 63.097 63.100 0.188 0.000 0.781 22 P CB 1.517 33.297 31.700 0.134 0.000 0.906 23 L N 5.160 126.475 121.223 0.153 0.000 2.342 23 L HA 0.512 4.852 4.340 0.000 0.000 0.271 23 L C -2.097 174.833 176.870 0.100 0.000 1.008 23 L CA -2.390 52.538 54.840 0.146 0.000 0.818 23 L CB 1.271 43.410 42.059 0.134 0.000 1.296 23 L HN 0.293 nan 8.230 nan 0.000 0.427 24 P HA 0.145 nan 4.420 nan 0.000 0.262 24 P C 0.558 177.890 177.300 0.055 0.000 1.182 24 P CA 0.616 63.756 63.100 0.066 0.000 0.761 24 P CB 0.714 32.452 31.700 0.063 0.000 0.795 25 G N 2.272 111.099 108.800 0.045 0.000 2.148 25 G HA2 -0.026 3.934 3.960 0.000 0.000 0.203 25 G HA3 -0.026 3.934 3.960 0.000 0.000 0.203 25 G C 0.744 175.666 174.900 0.036 0.000 0.993 25 G CA 0.137 45.259 45.100 0.037 0.000 0.661 25 G HN 1.005 nan 8.290 nan 0.000 0.518 26 G N -1.078 107.748 108.800 0.043 0.000 2.179 26 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 26 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 26 G C 0.626 175.552 174.900 0.045 0.000 0.977 26 G CA 0.823 45.948 45.100 0.041 0.000 0.641 26 G HN 1.312 nan 8.290 nan 0.000 0.533 27 L N -0.045 121.208 121.223 0.050 0.000 2.490 27 L HA 0.726 5.066 4.340 0.000 0.000 0.245 27 L C 0.840 177.749 176.870 0.065 0.000 1.185 27 L CA -0.136 54.733 54.840 0.049 0.000 0.813 27 L CB 1.040 43.126 42.059 0.044 0.000 1.233 27 L HN 0.490 nan 8.230 nan 0.000 0.489 28 A N -0.017 122.836 122.820 0.055 0.000 2.587 28 A HA 0.817 5.137 4.320 0.000 0.000 0.293 28 A C -1.312 176.291 177.584 0.032 0.000 1.087 28 A CA -0.440 51.638 52.037 0.067 0.000 0.692 28 A CB 1.699 20.732 19.000 0.055 0.000 1.291 28 A HN 0.687 nan 8.150 nan 0.000 0.407 29 A N 1.310 124.150 122.820 0.034 0.000 2.287 29 A HA 0.729 5.049 4.320 0.000 0.000 0.317 29 A C -0.220 177.213 177.584 -0.252 0.000 1.220 29 A CA -0.518 51.460 52.037 -0.100 0.000 0.835 29 A CB 0.528 19.538 19.000 0.016 0.000 1.180 29 A HN 0.708 nan 8.150 nan 0.000 0.500 30 R N 1.778 122.096 120.500 -0.303 0.000 2.343 30 R HA 0.285 4.625 4.340 0.000 0.000 0.320 30 R C -1.615 174.448 176.300 -0.395 0.000 0.956 30 R CA -0.210 55.737 56.100 -0.255 0.000 0.836 30 R CB 1.411 31.641 30.300 -0.116 0.000 1.151 30 R HN 0.765 nan 8.270 nan 0.000 0.450 31 W N 4.763 125.927 121.300 -0.227 0.000 2.437 31 W HA 0.164 4.824 4.660 0.000 0.000 0.312 31 W C 0.855 177.313 176.519 -0.102 0.000 1.242 31 W CA -0.346 56.891 57.345 -0.181 0.000 1.340 31 W CB 0.485 29.824 29.460 -0.201 0.000 1.327 31 W HN 0.542 nan 8.180 nan 0.000 0.476 32 L N 3.152 124.400 121.223 0.041 0.000 2.375 32 L HA 0.364 4.704 4.340 0.000 0.000 0.215 32 L C 1.139 178.046 176.870 0.062 0.000 1.108 32 L CA 0.350 55.205 54.840 0.025 0.000 0.830 32 L CB -0.466 41.570 42.059 -0.039 0.000 0.959 32 L HN 0.504 nan 8.230 nan 0.000 0.457 33 A N -1.432 121.458 122.820 0.118 0.000 2.483 33 A HA 0.562 4.882 4.320 0.000 0.000 0.294 33 A C -2.800 174.886 177.584 0.170 0.000 1.077 33 A CA -0.855 51.243 52.037 0.101 0.000 0.633 33 A CB 0.111 19.140 19.000 0.048 0.000 1.318 33 A HN -0.248 nan 8.150 nan 0.000 0.455 34 P HA 0.336 nan 4.420 nan 0.000 0.264 34 P C 0.982 178.412 177.300 0.217 0.000 1.193 34 P CA 2.300 65.466 63.100 0.110 0.000 0.763 34 P CB 0.551 32.272 31.700 0.035 0.000 0.810 35 G N 1.990 111.012 108.800 0.370 0.000 2.175 35 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 35 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 35 G C 0.012 175.176 174.900 0.441 0.000 0.979 35 G CA 0.026 45.471 45.100 0.577 0.000 0.663 35 G HN 0.638 nan 8.290 nan 0.000 0.533 36 C N -0.101 119.393 119.300 0.322 0.000 2.322 36 C HA 0.755 5.215 4.460 0.000 0.000 0.324 36 C C 0.317 175.196 174.990 -0.184 0.000 1.249 36 C CA -0.738 58.287 59.018 0.010 0.000 1.453 36 C CB 1.198 28.929 27.740 -0.015 0.000 2.145 36 C HN 0.595 nan 8.230 nan 0.000 0.466 37 V N 4.029 123.640 119.914 -0.505 0.000 2.577 37 V HA 0.547 4.667 4.120 0.000 0.000 0.303 37 V C -0.694 175.062 176.094 -0.562 0.000 1.042 37 V CA -0.109 61.695 62.300 -0.827 0.000 0.872 37 V CB 1.732 32.604 31.823 -1.585 0.000 0.998 37 V HN 0.932 nan 8.190 nan 0.000 0.423 38 E N 5.563 125.492 120.200 -0.451 0.000 2.151 38 E HA 0.583 4.933 4.350 0.000 0.000 0.275 38 E C -1.841 174.622 176.600 -0.228 0.000 0.936 38 E CA -0.683 55.529 56.400 -0.313 0.000 0.777 38 E CB 1.582 31.162 29.700 -0.200 0.000 1.108 38 E HN 0.625 nan 8.360 nan 0.000 0.401 39 L N 4.325 125.446 121.223 -0.170 0.000 2.346 39 L HA 0.332 4.672 4.340 0.000 0.000 0.276 39 L C 0.753 177.603 176.870 -0.033 0.000 1.006 39 L CA -0.345 54.438 54.840 -0.096 0.000 0.817 39 L CB 1.364 43.359 42.059 -0.106 0.000 1.272 39 L HN 0.799 nan 8.230 nan 0.000 0.421 40 N N 1.220 119.915 118.700 -0.009 0.000 2.725 40 N HA -0.217 4.523 4.740 0.000 0.000 0.249 40 N C 1.152 176.672 175.510 0.016 0.000 1.103 40 N CA 0.472 53.526 53.050 0.007 0.000 0.707 40 N CB -0.098 38.394 38.487 0.010 0.000 1.043 40 N HN 1.082 nan 8.380 nan 0.000 0.553 41 G N 0.242 109.055 108.800 0.021 0.000 2.450 41 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 41 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 41 G C 0.935 175.836 174.900 0.003 0.000 1.130 41 G CA 1.238 46.363 45.100 0.042 0.000 0.760 41 G HN 0.502 nan 8.290 nan 0.000 0.557 42 D N 0.893 121.292 120.400 -0.001 0.000 2.363 42 D HA 0.138 4.778 4.640 0.000 0.000 0.226 42 D C 1.531 177.823 176.300 -0.014 0.000 1.020 42 D CA 0.401 54.395 54.000 -0.009 0.000 0.892 42 D CB -0.022 40.777 40.800 -0.001 0.000 0.900 42 D HN 0.277 nan 8.370 nan 0.000 0.531 43 A N 1.547 124.359 122.820 -0.013 0.000 2.785 43 A HA 0.098 4.418 4.320 0.000 0.000 0.294 43 A C 0.565 178.130 177.584 -0.031 0.000 1.597 43 A CA -0.197 51.831 52.037 -0.016 0.000 1.283 43 A CB -0.461 18.535 19.000 -0.008 0.000 1.088 43 A HN 0.017 nan 8.150 nan 0.000 0.568 44 R N 0.876 121.359 120.500 -0.030 0.000 2.590 44 R HA 0.338 4.678 4.340 0.000 0.000 0.274 44 R C 1.463 177.742 176.300 -0.035 0.000 1.061 44 R CA 1.061 57.138 56.100 -0.038 0.000 1.081 44 R CB 0.369 30.651 30.300 -0.030 0.000 0.984 44 R HN 1.227 nan 8.270 nan 0.000 0.448 45 G N 0.769 109.543 108.800 -0.044 0.000 2.220 45 G HA2 -0.349 3.611 3.960 0.000 0.000 0.269 45 G HA3 -0.349 3.611 3.960 0.000 0.000 0.269 45 G C 0.180 175.059 174.900 -0.036 0.000 0.977 45 G CA 0.282 45.359 45.100 -0.038 0.000 0.634 45 G HN 0.847 nan 8.290 nan 0.000 0.539 46 A N 0.037 122.835 122.820 -0.037 0.000 2.302 46 A HA 0.590 4.910 4.320 0.000 0.000 0.285 46 A C 0.272 177.834 177.584 -0.037 0.000 1.105 46 A CA -0.119 51.901 52.037 -0.029 0.000 0.816 46 A CB 0.466 19.455 19.000 -0.019 0.000 1.067 46 A HN 0.232 nan 8.150 nan 0.000 0.489 47 D N 1.019 121.406 120.400 -0.023 0.000 2.423 47 D HA 0.247 4.887 4.640 0.000 0.000 0.238 47 D C -0.180 176.117 176.300 -0.005 0.000 1.142 47 D CA 0.921 54.909 54.000 -0.019 0.000 0.884 47 D CB 0.738 41.530 40.800 -0.013 0.000 1.199 47 D HN 0.306 nan 8.370 nan 0.000 0.438 48 S N 0.705 116.409 115.700 0.007 0.000 2.433 48 S HA 0.443 4.913 4.470 0.000 0.000 0.310 48 S C -0.214 174.522 174.600 0.227 0.000 1.097 48 S CA -0.783 57.440 58.200 0.038 0.000 1.103 48 S CB 1.416 64.499 63.200 -0.194 0.000 0.992 48 S HN 0.141 nan 8.310 nan 0.000 0.469 49 V N 4.431 124.506 119.914 0.269 0.000 2.448 49 V HA 0.489 4.609 4.120 0.000 0.000 0.295 49 V C -0.749 175.422 176.094 0.128 0.000 1.025 49 V CA -0.775 61.651 62.300 0.210 0.000 0.859 49 V CB 1.553 33.456 31.823 0.132 0.000 0.988 49 V HN 0.699 nan 8.190 nan 0.000 0.431 50 L N 7.040 128.320 121.223 0.094 0.000 2.298 50 L HA 0.638 4.978 4.340 0.000 0.000 0.284 50 L C -0.927 175.971 176.870 0.046 0.000 1.013 50 L CA 0.056 54.807 54.840 -0.150 0.000 0.824 50 L CB 1.110 42.974 42.059 -0.325 0.000 1.221 50 L HN 0.546 nan 8.230 nan 0.000 0.418 51 L N 5.075 126.283 121.223 -0.025 0.000 2.319 51 L HA 0.616 4.956 4.340 0.000 0.000 0.281 51 L C -0.201 176.683 176.870 0.024 0.000 1.005 51 L CA -0.490 54.400 54.840 0.084 0.000 0.828 51 L CB 1.730 43.812 42.059 0.038 0.000 1.227 51 L HN 0.755 nan 8.230 nan 0.000 0.415 52 S N 1.778 117.578 115.700 0.166 0.000 2.503 52 S HA 0.837 5.307 4.470 0.000 0.000 0.301 52 S C -0.379 174.283 174.600 0.104 0.000 1.087 52 S CA -0.755 57.542 58.200 0.162 0.000 1.042 52 S CB 1.852 65.319 63.200 0.445 0.000 1.043 52 S HN 0.767 nan 8.310 nan 0.000 0.489 53 C N -0.846 118.484 119.300 0.050 0.000 3.241 53 C HA 0.964 5.424 4.460 0.000 0.000 0.312 53 C C 1.138 176.176 174.990 0.080 0.000 1.350 53 C CA 0.004 59.043 59.018 0.037 0.000 1.415 53 C CB 0.366 28.157 27.740 0.085 0.000 1.770 53 C HN 2.213 nan 8.230 nan 0.000 0.466 54 G N 0.516 109.337 108.800 0.036 0.000 2.160 54 G HA2 -0.184 3.776 3.960 0.000 0.000 0.251 54 G HA3 -0.184 3.776 3.960 0.000 0.000 0.251 54 G C 0.410 175.340 174.900 0.050 0.000 1.008 54 G CA 0.498 45.650 45.100 0.086 0.000 0.724 54 G HN 1.465 nan 8.290 nan 0.000 0.514 55 V N -0.515 119.358 119.914 -0.068 0.000 2.407 55 V HA -0.051 4.069 4.120 0.000 0.000 0.248 55 V C 1.339 177.391 176.094 -0.069 0.000 1.055 55 V CA 2.178 64.438 62.300 -0.067 0.000 1.049 55 V CB -0.297 31.451 31.823 -0.125 0.000 0.662 55 V HN 0.688 nan 8.190 nan 0.000 0.455 56 H N -1.272 117.855 119.070 0.095 0.000 2.551 56 H HA 0.412 4.968 4.556 -0.000 0.000 0.321 56 H C 1.186 176.547 175.328 0.056 0.000 1.028 56 H CA 0.018 56.137 56.048 0.119 0.000 1.215 56 H CB 1.510 31.363 29.762 0.152 0.000 1.414 56 H HN 0.167 nan 8.280 nan 0.000 0.480 57 G N 2.353 111.258 108.800 0.175 0.000 2.498 57 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 57 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 57 G C 1.278 176.182 174.900 0.006 0.000 1.119 57 G CA 0.674 45.829 45.100 0.091 0.000 0.766 57 G HN 0.685 nan 8.290 nan 0.000 0.552 58 N N 0.584 119.285 118.700 0.003 0.000 2.336 58 N HA -0.003 4.737 4.740 0.000 0.000 0.189 58 N C 0.147 175.604 175.510 -0.089 0.000 1.113 58 N CA 0.017 53.026 53.050 -0.068 0.000 0.858 58 N CB 0.070 38.526 38.487 -0.052 0.000 0.970 58 N HN 0.352 nan 8.380 nan 0.000 0.471 59 E N 1.068 121.245 120.200 -0.040 0.000 2.206 59 E HA 0.080 4.430 4.350 0.000 0.000 0.244 59 E C 0.439 176.963 176.600 -0.127 0.000 1.055 59 E CA -0.229 56.151 56.400 -0.035 0.000 0.970 59 E CB 0.482 30.224 29.700 0.069 0.000 1.256 59 E HN 0.351 nan 8.360 nan 0.000 0.456 60 T N -1.707 112.681 114.554 -0.276 0.000 3.043 60 T HA 0.008 4.358 4.350 0.000 0.000 0.263 60 T C 1.968 176.518 174.700 -0.249 0.000 1.094 60 T CA 0.600 62.442 62.100 -0.429 0.000 1.127 60 T CB 0.148 68.374 68.868 -1.069 0.000 0.905 60 T HN 0.271 nan 8.240 nan 0.000 0.490 61 A N 3.304 125.960 122.820 -0.274 0.000 1.869 61 A HA -0.006 4.314 4.320 0.000 0.000 0.218 61 A C 0.396 177.740 177.584 -0.401 0.000 1.203 61 A CA 1.721 53.473 52.037 -0.474 0.000 0.638 61 A CB -1.752 16.708 19.000 -0.901 0.000 0.831 61 A HN 0.494 nan 8.150 nan 0.000 0.450 62 P HA -0.121 nan 4.420 nan 0.000 0.218 62 P C 1.316 178.624 177.300 0.014 0.000 1.148 62 P CA 0.970 64.009 63.100 -0.101 0.000 0.822 62 P CB -0.148 31.541 31.700 -0.018 0.000 0.784 63 I N -0.261 120.351 120.570 0.070 0.000 2.179 63 I HA -0.252 3.918 4.170 0.000 0.000 0.242 63 I C 2.203 178.474 176.117 0.258 0.000 1.088 63 I CA 1.646 63.098 61.300 0.253 0.000 1.357 63 I CB -0.756 37.442 38.000 0.330 0.000 1.051 63 I HN 0.025 nan 8.210 nan 0.000 0.409 64 E N 0.432 120.740 120.200 0.180 0.000 2.110 64 E HA -0.158 4.192 4.350 0.000 0.000 0.193 64 E C 2.342 178.998 176.600 0.093 0.000 0.988 64 E CA 1.185 57.675 56.400 0.151 0.000 0.804 64 E CB -0.105 29.664 29.700 0.115 0.000 0.745 64 E HN 0.311 nan 8.360 nan 0.000 0.458 65 V N 1.042 120.975 119.914 0.031 0.000 2.358 65 V HA -0.214 3.906 4.120 0.000 0.000 0.246 65 V C 2.320 178.453 176.094 0.065 0.000 1.047 65 V CA 1.223 63.542 62.300 0.031 0.000 1.035 65 V CB -0.266 31.554 31.823 -0.005 0.000 0.658 65 V HN 0.123 nan 8.190 nan 0.000 0.452 66 V N 0.299 120.268 119.914 0.092 0.000 2.270 66 V HA -0.275 3.845 4.120 0.000 0.000 0.245 66 V C 2.333 178.496 176.094 0.116 0.000 1.043 66 V CA 2.416 64.767 62.300 0.084 0.000 1.014 66 V CB -0.672 31.202 31.823 0.084 0.000 0.645 66 V HN 0.608 nan 8.190 nan 0.000 0.447 67 D N 0.164 120.704 120.400 0.235 0.000 2.149 67 D HA -0.053 4.587 4.640 0.000 0.000 0.198 67 D C 1.402 177.796 176.300 0.156 0.000 0.990 67 D CA 1.134 55.291 54.000 0.262 0.000 0.839 67 D CB -0.411 40.548 40.800 0.264 0.000 0.948 67 D HN 0.446 nan 8.370 nan 0.000 0.460 71 T N -0.011 114.596 114.554 0.089 0.000 2.788 71 T HA -0.131 4.219 4.350 0.000 0.000 0.268 71 T C 1.164 175.961 174.700 0.162 0.000 1.044 71 T CA 1.833 64.085 62.100 0.254 0.000 1.139 71 T CB -0.142 68.861 68.868 0.225 0.000 0.867 71 T HN 0.213 nan 8.240 nan 0.000 0.454 72 D N 0.894 121.348 120.400 0.090 0.000 2.144 72 D HA 0.025 4.665 4.640 0.000 0.000 0.200 72 D C 2.067 178.408 176.300 0.068 0.000 0.978 72 D CA 0.628 54.671 54.000 0.071 0.000 0.833 72 D CB -0.275 40.554 40.800 0.049 0.000 0.961 72 D HN 0.367 nan 8.370 nan 0.000 0.470 73 I N 1.015 121.613 120.570 0.047 0.000 2.202 73 I HA -0.227 3.943 4.170 0.000 0.000 0.242 73 I C 2.359 178.542 176.117 0.110 0.000 1.091 73 I CA 1.008 62.336 61.300 0.047 0.000 1.368 73 I CB -0.236 37.757 38.000 -0.012 0.000 1.058 73 I HN -0.079 nan 8.210 nan 0.000 0.410 74 A N 0.460 123.396 122.820 0.193 0.000 2.121 74 A HA 0.007 4.327 4.320 0.000 0.000 0.218 74 A C 2.349 180.043 177.584 0.183 0.000 1.154 74 A CA 1.573 53.776 52.037 0.277 0.000 0.679 74 A CB -0.491 18.816 19.000 0.511 0.000 0.795 74 A HN 0.456 nan 8.150 nan 0.000 0.458 75 A N -2.159 120.746 122.820 0.142 0.000 2.095 75 A HA 0.428 4.748 4.320 0.000 0.000 0.212 75 A C 1.815 179.443 177.584 0.072 0.000 1.162 75 A CA 1.241 53.336 52.037 0.096 0.000 0.753 75 A CB -0.475 18.576 19.000 0.086 0.000 0.840 75 A HN 1.772 nan 8.150 nan 0.000 0.468 76 G N -1.329 107.515 108.800 0.073 0.000 2.157 76 G HA2 -0.282 3.678 3.960 0.000 0.000 0.239 76 G HA3 -0.282 3.678 3.960 0.000 0.000 0.239 76 G C 0.725 175.653 174.900 0.046 0.000 0.982 76 G CA 0.758 45.892 45.100 0.056 0.000 0.650 76 G HN 0.448 nan 8.290 nan 0.000 0.527 77 Q N -1.168 118.661 119.800 0.048 0.000 2.269 77 Q HA 0.479 4.819 4.340 0.000 0.000 0.201 77 Q C 0.944 176.966 176.000 0.037 0.000 0.946 77 Q CA 0.964 56.792 55.803 0.041 0.000 0.877 77 Q CB 0.128 28.892 28.738 0.044 0.000 0.963 77 Q HN 0.680 nan 8.270 nan 0.000 0.472 78 L N -0.073 121.173 121.223 0.038 0.000 2.386 78 L HA 0.733 5.073 4.340 0.000 0.000 0.271 78 L C -1.395 175.494 176.870 0.031 0.000 0.993 78 L CA -0.805 54.054 54.840 0.032 0.000 0.819 78 L CB 1.677 43.753 42.059 0.028 0.000 1.294 78 L HN -0.025 nan 8.230 nan 0.000 0.414 79 A N 4.235 127.073 122.820 0.029 0.000 2.316 79 A HA 0.664 4.984 4.320 0.000 0.000 0.284 79 A C -1.183 176.415 177.584 0.024 0.000 1.115 79 A CA -0.404 51.649 52.037 0.028 0.000 0.812 79 A CB 0.785 19.801 19.000 0.027 0.000 1.064 79 A HN 0.736 nan 8.150 nan 0.000 0.489 80 L N 2.137 123.373 121.223 0.022 0.000 2.343 80 L HA 0.495 4.835 4.340 0.000 0.000 0.278 80 L C -0.440 176.441 176.870 0.018 0.000 0.996 80 L CA -0.033 54.817 54.840 0.016 0.000 0.831 80 L CB 1.164 43.227 42.059 0.007 0.000 1.232 80 L HN 0.671 nan 8.230 nan 0.000 0.413 81 N N 3.874 122.585 118.700 0.019 0.000 2.351 81 N HA 0.267 5.007 4.740 0.000 0.000 0.254 81 N C -1.157 174.362 175.510 0.015 0.000 1.241 81 N CA -0.030 53.030 53.050 0.016 0.000 0.883 81 N CB 0.548 39.046 38.487 0.017 0.000 1.202 81 N HN 0.475 nan 8.380 nan 0.000 0.512 82 C N -0.067 119.244 119.300 0.018 0.000 3.080 82 C HA 0.465 4.925 4.460 0.000 0.000 0.307 82 C C 0.339 175.349 174.990 0.033 0.000 1.311 82 C CA -1.090 57.942 59.018 0.023 0.000 1.533 82 C CB 2.145 29.906 27.740 0.035 0.000 1.970 82 C HN 0.185 nan 8.230 nan 0.000 0.467 83 R N 1.066 121.593 120.500 0.044 0.000 2.248 83 R HA 0.499 4.839 4.340 0.000 0.000 0.328 83 R C -0.957 175.481 176.300 0.231 0.000 1.067 83 R CA -0.299 55.859 56.100 0.097 0.000 0.924 83 R CB 0.485 30.776 30.300 -0.014 0.000 1.013 83 R HN 0.482 nan 8.270 nan 0.000 0.454 84 L N 4.893 126.196 121.223 0.132 0.000 2.333 84 L HA 0.446 4.786 4.340 0.000 0.000 0.280 84 L C -1.628 175.085 176.870 -0.262 0.000 1.004 84 L CA -0.890 53.944 54.840 -0.010 0.000 0.820 84 L CB 1.619 43.637 42.059 -0.068 0.000 1.247 84 L HN 0.434 nan 8.230 nan 0.000 0.416 85 L N 6.415 127.286 121.223 -0.586 0.000 2.343 85 L HA 0.726 5.066 4.340 0.000 0.000 0.278 85 L C -0.953 175.587 176.870 -0.550 0.000 0.996 85 L CA -0.163 54.189 54.840 -0.814 0.000 0.831 85 L CB 1.649 42.743 42.059 -1.607 0.000 1.232 85 L HN 0.489 nan 8.230 nan 0.000 0.413 89 A N 1.537 124.466 122.820 0.181 0.000 1.842 89 A HA -0.181 4.139 4.320 0.000 0.000 0.217 89 A C 1.291 178.936 177.584 0.101 0.000 1.206 89 A CA 1.806 53.911 52.037 0.113 0.000 0.630 89 A CB -0.266 18.791 19.000 0.094 0.000 0.839 89 A HN 0.539 nan 8.150 nan 0.000 0.447 90 N N 0.605 119.373 118.700 0.114 0.000 2.949 90 N HA 0.354 5.094 4.740 0.000 0.000 0.243 90 N C 0.655 176.233 175.510 0.114 0.000 1.113 90 N CA -0.087 53.022 53.050 0.098 0.000 0.980 90 N CB 0.365 38.920 38.487 0.113 0.000 1.256 90 N HN 0.389 nan 8.380 nan 0.000 0.508 91 L N 0.907 122.193 121.223 0.105 0.000 2.012 91 L HA -0.194 4.146 4.340 0.000 0.000 0.210 91 L C 1.642 178.554 176.870 0.070 0.000 1.073 91 L CA 1.269 56.166 54.840 0.095 0.000 0.748 91 L CB -0.112 41.990 42.059 0.072 0.000 0.891 91 L HN 0.438 nan 8.230 nan 0.000 0.431 92 D N -0.036 120.398 120.400 0.056 0.000 2.123 92 D HA -0.195 4.445 4.640 0.000 0.000 0.196 92 D C 2.151 178.489 176.300 0.062 0.000 0.992 92 D CA 1.630 55.658 54.000 0.047 0.000 0.833 92 D CB 0.113 40.937 40.800 0.039 0.000 0.954 92 D HN 0.382 nan 8.370 nan 0.000 0.455 93 A N 1.027 123.897 122.820 0.083 0.000 1.930 93 A HA -0.126 4.194 4.320 0.000 0.000 0.217 93 A C 2.325 179.963 177.584 0.091 0.000 1.175 93 A CA 0.761 52.852 52.037 0.089 0.000 0.627 93 A CB -0.592 18.484 19.000 0.126 0.000 0.815 93 A HN 0.153 nan 8.150 nan 0.000 0.443 94 I N -1.045 119.594 120.570 0.114 0.000 2.142 94 I HA -0.248 3.922 4.170 0.000 0.000 0.240 94 I C 2.698 178.919 176.117 0.173 0.000 1.078 94 I CA 1.739 63.134 61.300 0.159 0.000 1.343 94 I CB -0.336 37.782 38.000 0.197 0.000 1.046 94 I HN 0.367 nan 8.210 nan 0.000 0.405 95 R N 0.664 121.229 120.500 0.108 0.000 2.127 95 R HA -0.196 4.144 4.340 0.000 0.000 0.238 95 R C 2.097 178.440 176.300 0.072 0.000 1.134 95 R CA 1.358 57.502 56.100 0.073 0.000 0.975 95 R CB 0.051 30.367 30.300 0.027 0.000 0.865 95 R HN 0.364 nan 8.270 nan 0.000 0.447 96 Q N -0.968 118.870 119.800 0.063 0.000 2.424 96 Q HA 0.106 4.446 4.340 0.000 0.000 0.204 96 Q C 0.991 177.016 176.000 0.041 0.000 0.933 96 Q CA 0.928 56.756 55.803 0.043 0.000 0.929 96 Q CB 0.969 29.724 28.738 0.028 0.000 1.037 96 Q HN 0.619 nan 8.270 nan 0.000 0.511 97 G N 1.300 110.134 108.800 0.057 0.000 2.160 97 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 97 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 97 G C 0.290 175.181 174.900 -0.015 0.000 1.008 97 G CA 0.489 45.603 45.100 0.024 0.000 0.724 97 G HN 0.330 nan 8.290 nan 0.000 0.514 98 V N -3.653 116.255 119.914 -0.011 0.000 2.919 98 V HA 0.766 4.886 4.120 0.000 0.000 0.316 98 V C 1.549 177.617 176.094 -0.043 0.000 1.077 98 V CA -0.108 62.159 62.300 -0.056 0.000 0.977 98 V CB 1.639 33.416 31.823 -0.076 0.000 1.039 98 V HN 0.213 nan 8.190 nan 0.000 0.441 99 R N 1.051 121.472 120.500 -0.131 0.000 2.081 99 R HA 0.013 4.353 4.340 0.000 0.000 0.235 99 R C 0.027 176.402 176.300 0.124 0.000 1.131 99 R CA 2.130 58.188 56.100 -0.069 0.000 0.960 99 R CB -0.011 30.120 30.300 -0.281 0.000 0.856 99 R HN 0.928 nan 8.270 nan 0.000 0.436 100 Y N -6.171 114.164 120.300 0.058 0.000 2.702 100 Y HA 0.483 5.033 4.550 -0.000 0.000 0.336 100 Y C 0.256 176.177 175.900 0.035 0.000 1.203 100 Y CA -0.796 57.346 58.100 0.070 0.000 1.072 100 Y CB 0.599 39.112 38.460 0.089 0.000 1.327 100 Y HN -0.122 nan 8.280 nan 0.000 0.456 101 G N 0.371 109.349 108.800 0.296 0.000 2.497 101 G HA2 0.012 3.972 3.960 0.000 0.000 0.210 101 G HA3 0.012 3.972 3.960 0.000 0.000 0.210 101 G C 0.289 175.332 174.900 0.239 0.000 1.177 101 G CA 0.516 45.725 45.100 0.183 0.000 0.822 101 G HN 0.732 nan 8.290 nan 0.000 0.550 102 N N -2.673 116.176 118.700 0.249 0.000 2.557 102 N HA 0.232 4.972 4.740 0.000 0.000 0.217 102 N C -0.859 174.724 175.510 0.122 0.000 1.062 102 N CA -0.195 52.960 53.050 0.174 0.000 0.863 102 N CB 0.898 39.439 38.487 0.090 0.000 1.390 102 N HN 0.250 nan 8.380 nan 0.000 0.445 103 Y N 1.033 121.218 120.300 -0.192 0.000 2.513 103 Y HA 0.202 4.751 4.550 -0.000 0.000 0.340 103 Y C -1.022 174.448 175.900 -0.716 0.000 1.055 103 Y CA -1.272 56.508 58.100 -0.534 0.000 1.020 103 Y CB 1.344 39.583 38.460 -0.368 0.000 1.301 103 Y HN -0.133 nan 8.280 nan 0.000 0.453 107 R N -0.233 120.432 120.500 0.274 0.000 2.531 107 R HA 0.421 4.761 4.340 0.000 0.000 0.316 107 R C 0.570 177.004 176.300 0.223 0.000 0.955 107 R CA 0.096 56.351 56.100 0.259 0.000 1.120 107 R CB 0.844 31.292 30.300 0.247 0.000 1.361 107 R HN 0.082 nan 8.270 nan 0.000 0.534 108 L N 0.081 121.354 121.223 0.084 0.000 2.693 108 L HA 0.336 4.676 4.340 0.000 0.000 0.235 108 L C 0.014 176.790 176.870 -0.157 0.000 1.127 108 L CA -0.020 54.762 54.840 -0.096 0.000 0.914 108 L CB 0.260 42.184 42.059 -0.226 0.000 1.193 108 L HN -0.021 nan 8.230 nan 0.000 0.502 109 F N -0.229 119.792 119.950 0.119 0.000 2.291 109 F HA 0.186 4.713 4.527 0.000 0.000 0.305 109 F C 1.503 177.405 175.800 0.170 0.000 1.171 109 F CA -0.237 57.833 58.000 0.116 0.000 1.090 109 F CB 0.184 39.298 39.000 0.190 0.000 1.436 109 F HN -0.008 nan 8.300 nan 0.000 0.509 110 N N 0.106 119.093 118.700 0.478 0.000 2.741 110 N HA -0.188 4.552 4.740 0.000 0.000 0.250 110 N C 0.462 176.102 175.510 0.217 0.000 1.115 110 N CA 1.168 54.511 53.050 0.487 0.000 0.724 110 N CB -1.173 37.659 38.487 0.575 0.000 1.090 110 N HN 1.142 nan 8.380 nan 0.000 0.558 111 G N -2.099 106.708 108.800 0.012 0.000 2.205 111 G HA2 -0.234 3.726 3.960 0.000 0.000 0.261 111 G HA3 -0.234 3.726 3.960 0.000 0.000 0.261 111 G C 1.120 175.676 174.900 -0.572 0.000 0.980 111 G CA 1.167 46.047 45.100 -0.366 0.000 0.632 111 G HN 1.438 nan 8.290 nan 0.000 0.533 112 A N 0.970 123.628 122.820 -0.270 0.000 2.125 112 A HA 0.007 4.327 4.320 0.000 0.000 0.219 112 A C 1.923 179.335 177.584 -0.286 0.000 1.156 112 A CA 2.042 53.959 52.037 -0.202 0.000 0.671 112 A CB -0.869 18.115 19.000 -0.028 0.000 0.794 112 A HN 1.136 nan 8.150 nan 0.000 0.459 113 H N -1.632 117.341 119.070 -0.160 0.000 2.489 113 H HA 0.050 4.606 4.556 -0.000 0.000 0.293 113 H C 2.040 177.266 175.328 -0.170 0.000 1.066 113 H CA 1.121 57.049 56.048 -0.201 0.000 1.305 113 H CB -0.663 28.949 29.762 -0.248 0.000 1.386 113 H HN 0.420 nan 8.280 nan 0.000 0.551 114 A N 1.878 124.472 122.820 -0.377 0.000 1.940 114 A HA -0.185 4.136 4.320 0.000 0.000 0.219 114 A C 2.457 179.916 177.584 -0.208 0.000 1.176 114 A CA 1.474 53.393 52.037 -0.198 0.000 0.631 114 A CB -0.440 18.426 19.000 -0.224 0.000 0.814 114 A HN 0.280 nan 8.150 nan 0.000 0.446 115 R N -0.351 119.963 120.500 -0.310 0.000 2.193 115 R HA -0.028 4.312 4.340 0.000 0.000 0.229 115 R C 0.093 175.972 176.300 -0.701 0.000 1.110 115 R CA 1.101 56.911 56.100 -0.483 0.000 0.988 115 R CB -0.177 29.772 30.300 -0.585 0.000 0.871 115 R HN 0.643 nan 8.270 nan 0.000 0.458 116 H N -0.877 118.078 119.070 -0.191 0.000 2.439 116 H HA 0.187 4.743 4.556 -0.000 0.000 0.230 116 H C -1.904 173.344 175.328 -0.132 0.000 1.420 116 H CA -1.846 54.088 56.048 -0.190 0.000 1.305 116 H CB 1.031 30.591 29.762 -0.337 0.000 1.667 116 H HN 0.078 nan 8.280 nan 0.000 0.515 117 P HA -0.157 nan 4.420 nan 0.000 0.225 117 P C 1.222 178.515 177.300 -0.012 0.000 1.148 117 P CA 1.050 64.139 63.100 -0.018 0.000 0.779 117 P CB 0.422 32.107 31.700 -0.026 0.000 0.780 118 E N 0.276 120.476 120.200 0.001 0.000 2.511 118 E HA -0.024 4.326 4.350 0.000 0.000 0.196 118 E C 0.397 176.994 176.600 -0.004 0.000 1.066 118 E CA 0.130 56.531 56.400 0.001 0.000 0.871 118 E CB -0.612 29.096 29.700 0.013 0.000 0.863 118 E HN 0.345 nan 8.360 nan 0.000 0.520 119 L N 1.493 122.708 121.223 -0.013 0.000 2.295 119 L HA 0.285 4.625 4.340 0.000 0.000 0.285 119 L C -1.757 175.089 176.870 -0.040 0.000 1.035 119 L CA -2.261 52.562 54.840 -0.027 0.000 0.806 119 L CB 1.669 43.694 42.059 -0.056 0.000 1.214 119 L HN -0.261 nan 8.230 nan 0.000 0.426 120 P HA -0.145 nan 4.420 nan 0.000 0.218 120 P C 0.947 178.211 177.300 -0.059 0.000 1.148 120 P CA 1.106 64.183 63.100 -0.037 0.000 0.822 120 P CB 0.354 32.043 31.700 -0.018 0.000 0.784 121 E N -1.043 119.126 120.200 -0.052 0.000 2.268 121 E HA -0.076 4.274 4.350 0.000 0.000 0.195 121 E C 1.814 178.320 176.600 -0.156 0.000 0.995 121 E CA 0.864 57.217 56.400 -0.079 0.000 0.836 121 E CB -0.206 29.477 29.700 -0.027 0.000 0.763 121 E HN 0.218 nan 8.360 nan 0.000 0.491 122 S N -0.212 115.406 115.700 -0.137 0.000 2.377 122 S HA -0.074 4.396 4.470 0.000 0.000 0.223 122 S C 2.101 176.575 174.600 -0.211 0.000 1.030 122 S CA 0.497 58.609 58.200 -0.147 0.000 0.970 122 S CB 0.088 63.248 63.200 -0.066 0.000 0.830 122 S HN 0.062 nan 8.310 nan 0.000 0.473 123 V N 2.322 122.139 119.914 -0.161 0.000 2.343 123 V HA -0.143 3.977 4.120 0.000 0.000 0.247 123 V C 2.539 178.500 176.094 -0.221 0.000 1.051 123 V CA 1.832 64.028 62.300 -0.173 0.000 1.036 123 V CB -0.604 31.156 31.823 -0.104 0.000 0.654 123 V HN 0.284 nan 8.190 nan 0.000 0.451 124 R N 1.223 121.607 120.500 -0.193 0.000 2.075 124 R HA -0.064 4.276 4.340 0.000 0.000 0.232 124 R C 2.166 178.289 176.300 -0.295 0.000 1.126 124 R CA 1.923 57.910 56.100 -0.188 0.000 0.963 124 R CB -1.032 29.192 30.300 -0.128 0.000 0.858 124 R HN 0.416 nan 8.270 nan 0.000 0.435 125 A N 0.392 122.950 122.820 -0.436 0.000 1.908 125 A HA -0.080 4.240 4.320 0.000 0.000 0.218 125 A C 2.404 179.594 177.584 -0.656 0.000 1.181 125 A CA 1.973 53.580 52.037 -0.716 0.000 0.627 125 A CB -1.168 17.276 19.000 -0.927 0.000 0.818 125 A HN 0.505 nan 8.150 nan 0.000 0.445 126 A N -0.477 121.861 122.820 -0.804 0.000 1.933 126 A HA -0.175 4.145 4.320 0.000 0.000 0.218 126 A C 2.037 179.377 177.584 -0.407 0.000 1.175 126 A CA 1.815 53.336 52.037 -0.862 0.000 0.628 126 A CB -0.517 17.947 19.000 -0.894 0.000 0.814 126 A HN 0.709 nan 8.150 nan 0.000 0.444 127 E N -0.017 120.007 120.200 -0.294 0.000 2.072 127 E HA -0.153 4.197 4.350 0.000 0.000 0.191 127 E C 1.889 178.418 176.600 -0.118 0.000 0.985 127 E CA 1.088 57.391 56.400 -0.162 0.000 0.801 127 E CB -0.218 29.409 29.700 -0.122 0.000 0.750 127 E HN 0.632 nan 8.360 nan 0.000 0.452 128 L N 0.689 121.826 121.223 -0.144 0.000 2.093 128 L HA -0.154 4.186 4.340 0.000 0.000 0.208 128 L C 2.475 179.359 176.870 0.022 0.000 1.085 128 L CA 1.199 55.995 54.840 -0.074 0.000 0.755 128 L CB -0.420 41.541 42.059 -0.162 0.000 0.904 128 L HN 0.189 nan 8.230 nan 0.000 0.435 129 E N -0.248 119.885 120.200 -0.112 0.000 2.031 129 E HA -0.182 4.168 4.350 0.000 0.000 0.193 129 E C 2.128 178.793 176.600 0.108 0.000 0.994 129 E CA 1.845 58.113 56.400 -0.220 0.000 0.800 129 E CB -0.199 28.995 29.700 -0.843 0.000 0.752 129 E HN 0.441 nan 8.360 nan 0.000 0.447 130 T N 1.727 116.285 114.554 0.008 0.000 2.684 130 T HA -0.158 4.192 4.350 0.000 0.000 0.267 130 T C 1.886 176.661 174.700 0.125 0.000 1.036 130 T CA 0.961 63.111 62.100 0.084 0.000 1.148 130 T CB -0.247 68.630 68.868 0.016 0.000 0.863 130 T HN -0.038 nan 8.240 nan 0.000 0.436 131 L N 1.221 122.491 121.223 0.078 0.000 2.012 131 L HA -0.036 4.304 4.340 0.000 0.000 0.210 131 L C 2.838 179.768 176.870 0.099 0.000 1.073 131 L CA 1.795 56.671 54.840 0.060 0.000 0.748 131 L CB -1.279 40.781 42.059 0.003 0.000 0.891 131 L HN 0.255 nan 8.230 nan 0.000 0.431 132 A N -0.824 122.097 122.820 0.168 0.000 1.902 132 A HA -0.141 4.179 4.320 0.000 0.000 0.217 132 A C 2.502 180.265 177.584 0.299 0.000 1.181 132 A CA 1.823 53.969 52.037 0.183 0.000 0.623 132 A CB -0.960 18.252 19.000 0.353 0.000 0.818 132 A HN 0.395 nan 8.150 nan 0.000 0.443 133 A N -0.019 123.036 122.820 0.392 0.000 1.877 133 A HA -0.201 4.119 4.320 0.000 0.000 0.216 133 A C 1.916 179.653 177.584 0.255 0.000 1.186 133 A CA 1.719 53.991 52.037 0.391 0.000 0.620 133 A CB -0.588 18.708 19.000 0.493 0.000 0.822 133 A HN 0.651 nan 8.150 nan 0.000 0.443 134 E N -1.540 118.778 120.200 0.196 0.000 2.150 134 E HA -0.144 4.206 4.350 0.000 0.000 0.193 134 E C 1.752 178.414 176.600 0.104 0.000 0.985 134 E CA 1.123 57.599 56.400 0.127 0.000 0.814 134 E CB -0.259 29.502 29.700 0.100 0.000 0.752 134 E HN 0.695 nan 8.360 nan 0.000 0.466 135 F N 0.711 120.611 119.950 -0.084 0.000 2.102 135 F HA -0.176 4.351 4.527 0.000 0.000 0.298 135 F C 1.731 177.414 175.800 -0.195 0.000 1.105 135 F CA 1.311 59.182 58.000 -0.215 0.000 1.239 135 F CB -0.170 38.577 39.000 -0.421 0.000 0.991 135 F HN -0.107 nan 8.300 nan 0.000 0.474 136 F N 0.445 120.357 119.950 -0.064 0.000 2.407 136 F HA 0.104 4.631 4.527 0.000 0.000 0.299 136 F C 2.497 178.182 175.800 -0.191 0.000 1.097 136 F CA 0.716 58.586 58.000 -0.218 0.000 1.422 136 F CB -1.443 37.497 39.000 -0.099 0.000 1.067 136 F HN 0.073 nan 8.300 nan 0.000 0.539 137 A N -0.035 122.820 122.820 0.059 0.000 2.019 137 A HA -0.032 4.288 4.320 0.000 0.000 0.219 137 A C 2.482 180.035 177.584 -0.052 0.000 1.164 137 A CA 1.637 53.676 52.037 0.003 0.000 0.644 137 A CB -1.353 17.662 19.000 0.024 0.000 0.805 137 A HN 0.365 nan 8.150 nan 0.000 0.449 138 G N -1.045 107.693 108.800 -0.103 0.000 2.985 138 G HA2 0.392 4.352 3.960 0.000 0.000 0.209 138 G HA3 0.392 4.352 3.960 0.000 0.000 0.209 138 G C 0.613 175.414 174.900 -0.166 0.000 1.165 138 G CA 0.531 45.554 45.100 -0.129 0.000 0.776 138 G HN 0.753 nan 8.290 nan 0.000 0.541 139 A N 0.321 123.032 122.820 -0.181 0.000 2.440 139 A HA 0.614 4.934 4.320 0.000 0.000 0.251 139 A C 1.252 178.773 177.584 -0.105 0.000 1.089 139 A CA -0.284 51.655 52.037 -0.163 0.000 0.779 139 A CB 0.583 19.521 19.000 -0.103 0.000 1.022 139 A HN 0.159 nan 8.150 nan 0.000 0.492 140 R N 1.095 121.538 120.500 -0.095 0.000 2.394 140 R HA 0.299 4.639 4.340 0.000 0.000 0.220 140 R C 0.905 177.165 176.300 -0.066 0.000 0.887 140 R CA 1.004 57.060 56.100 -0.074 0.000 1.034 140 R CB 0.055 30.316 30.300 -0.063 0.000 1.179 140 R HN 0.786 nan 8.270 nan 0.000 0.561 141 A N 0.947 123.727 122.820 -0.067 0.000 3.936 141 A HA 0.542 4.862 4.320 0.000 0.000 0.160 141 A C -0.140 177.406 177.584 -0.064 0.000 1.286 141 A CA -0.402 51.601 52.037 -0.057 0.000 1.236 141 A CB 0.289 19.262 19.000 -0.046 0.000 1.604 141 A HN 0.006 nan 8.150 nan 0.000 0.674 142 R N 0.205 120.671 120.500 -0.056 0.000 2.594 142 R HA 0.340 4.680 4.340 0.000 0.000 0.272 142 R C -0.950 175.315 176.300 -0.059 0.000 1.074 142 R CA 0.182 56.242 56.100 -0.067 0.000 1.105 142 R CB 0.335 30.599 30.300 -0.060 0.000 1.008 142 R HN 0.406 nan 8.270 nan 0.000 0.472 143 K N 3.425 123.751 120.400 -0.122 0.000 2.449 143 K HA 0.349 4.669 4.320 0.000 0.000 0.257 143 K C -0.909 175.545 176.600 -0.243 0.000 0.989 143 K CA -0.257 55.928 56.287 -0.169 0.000 0.916 143 K CB 1.070 33.264 32.500 -0.510 0.000 1.136 143 K HN 0.285 nan 8.250 nan 0.000 0.439 144 L N 2.809 124.018 121.223 -0.023 0.000 2.362 144 L HA 0.433 4.773 4.340 0.000 0.000 0.275 144 L C -0.697 176.111 176.870 -0.104 0.000 0.998 144 L CA -1.065 53.661 54.840 -0.189 0.000 0.820 144 L CB 1.325 43.256 42.059 -0.214 0.000 1.270 144 L HN 0.550 nan 8.230 nan 0.000 0.415 145 H N 2.900 121.670 119.070 -0.499 0.000 2.823 145 H HA 0.465 5.021 4.556 -0.000 0.000 0.332 145 H C -1.847 173.166 175.328 -0.524 0.000 0.980 145 H CA -0.856 54.971 56.048 -0.368 0.000 1.286 145 H CB 0.907 30.532 29.762 -0.229 0.000 1.541 145 H HN 0.291 nan 8.280 nan 0.000 0.521 146 Y N 3.123 123.480 120.300 0.095 0.000 2.338 146 Y HA 0.224 4.774 4.550 -0.000 0.000 0.328 146 Y C -0.160 175.694 175.900 -0.077 0.000 0.965 146 Y CA -1.119 56.974 58.100 -0.011 0.000 1.208 146 Y CB 1.306 39.842 38.460 0.126 0.000 1.132 146 Y HN 0.594 nan 8.280 nan 0.000 0.469 147 D N 4.144 124.483 120.400 -0.103 0.000 2.359 147 D HA 0.317 4.957 4.640 0.000 0.000 0.230 147 D C -0.894 175.561 176.300 0.257 0.000 1.118 147 D CA -0.186 53.856 54.000 0.070 0.000 0.844 147 D CB 0.604 41.432 40.800 0.046 0.000 1.059 147 D HN 0.476 nan 8.370 nan 0.000 0.493 148 L N 4.854 126.182 121.223 0.175 0.000 2.290 148 L HA 0.407 4.747 4.340 0.000 0.000 0.284 148 L C 0.538 177.421 176.870 0.022 0.000 1.078 148 L CA -0.433 54.498 54.840 0.150 0.000 0.815 148 L CB 0.716 42.837 42.059 0.103 0.000 1.162 148 L HN 0.375 nan 8.230 nan 0.000 0.435 149 H N 1.221 120.347 119.070 0.094 0.000 2.894 149 H HA 0.643 5.199 4.556 -0.000 0.000 0.368 149 H C -0.619 174.773 175.328 0.107 0.000 1.181 149 H CA -0.610 55.503 56.048 0.108 0.000 1.146 149 H CB 2.659 32.494 29.762 0.122 0.000 1.839 149 H HN 0.643 nan 8.280 nan 0.000 0.557 150 T N -1.305 113.398 114.554 0.249 0.000 2.838 150 T HA 0.823 5.173 4.350 0.000 0.000 0.292 150 T C -0.740 174.075 174.700 0.193 0.000 1.113 150 T CA -0.943 61.279 62.100 0.204 0.000 1.008 150 T CB 2.292 71.266 68.868 0.177 0.000 1.259 150 T HN 0.772 nan 8.240 nan 0.000 0.520 151 A N -0.058 122.863 122.820 0.168 0.000 2.587 151 A HA 0.757 5.077 4.320 0.000 0.000 0.293 151 A C 0.272 177.927 177.584 0.117 0.000 1.087 151 A CA -0.853 51.272 52.037 0.148 0.000 0.692 151 A CB 0.875 19.992 19.000 0.195 0.000 1.291 151 A HN 0.663 nan 8.150 nan 0.000 0.407 152 I N 0.358 120.979 120.570 0.084 0.000 2.277 152 I HA 0.061 4.231 4.170 0.000 0.000 0.243 152 I C 1.565 177.729 176.117 0.077 0.000 1.094 152 I CA 0.996 62.334 61.300 0.063 0.000 1.393 152 I CB -0.162 37.856 38.000 0.031 0.000 1.078 152 I HN 0.682 nan 8.210 nan 0.000 0.417 153 R N 1.466 122.023 120.500 0.095 0.000 2.442 153 R HA 0.299 4.639 4.340 0.000 0.000 0.291 153 R C 0.373 176.751 176.300 0.129 0.000 1.069 153 R CA 0.077 56.237 56.100 0.100 0.000 1.022 153 R CB 0.307 30.674 30.300 0.112 0.000 0.976 153 R HN 0.284 nan 8.270 nan 0.000 0.443 154 G N 1.283 110.142 108.800 0.097 0.000 2.653 154 G HA2 0.218 4.178 3.960 0.000 0.000 0.265 154 G HA3 0.218 4.178 3.960 0.000 0.000 0.265 154 G C -0.917 174.058 174.900 0.125 0.000 1.237 154 G CA -0.387 44.777 45.100 0.107 0.000 0.946 154 G HN 0.564 nan 8.290 nan 0.000 0.522 155 S N -2.146 113.635 115.700 0.136 0.000 2.556 155 S HA 0.297 4.767 4.470 0.000 0.000 0.271 155 S C 0.894 175.519 174.600 0.042 0.000 1.135 155 S CA -0.489 57.800 58.200 0.148 0.000 0.858 155 S CB 1.728 65.149 63.200 0.369 0.000 1.114 155 S HN 0.432 nan 8.310 nan 0.000 0.468 156 V N 2.404 122.269 119.914 -0.082 0.000 2.490 156 V HA 0.023 4.143 4.120 0.000 0.000 0.250 156 V C 0.197 176.023 176.094 -0.447 0.000 1.061 156 V CA 1.486 63.583 62.300 -0.338 0.000 1.064 156 V CB -0.657 30.813 31.823 -0.588 0.000 0.670 156 V HN 0.716 nan 8.190 nan 0.000 0.461 157 F N 0.412 120.352 119.950 -0.018 0.000 2.300 157 F HA 0.382 4.909 4.527 -0.000 0.000 0.364 157 F C 1.309 177.191 175.800 0.136 0.000 1.090 157 F CA -1.087 56.889 58.000 -0.039 0.000 1.200 157 F CB 0.177 39.011 39.000 -0.277 0.000 1.493 157 F HN -0.065 nan 8.300 nan 0.000 0.518 158 E N 2.106 122.431 120.200 0.208 0.000 2.170 158 E HA -0.263 4.087 4.350 0.000 0.000 0.229 158 E C 0.215 176.950 176.600 0.226 0.000 1.074 158 E CA 1.701 58.202 56.400 0.168 0.000 0.930 158 E CB 0.129 29.864 29.700 0.058 0.000 0.806 158 E HN 0.486 nan 8.360 nan 0.000 0.478 159 K N -0.201 120.308 120.400 0.181 0.000 2.274 159 K HA 0.355 4.675 4.320 0.000 0.000 0.262 159 K C -0.385 176.344 176.600 0.216 0.000 0.961 159 K CA -0.429 55.930 56.287 0.120 0.000 0.833 159 K CB 1.124 33.628 32.500 0.006 0.000 1.102 159 K HN -0.012 nan 8.250 nan 0.000 0.436 160 F N -0.232 119.774 119.950 0.095 0.000 2.643 160 F HA 0.834 5.361 4.527 -0.000 0.000 0.314 160 F C -1.383 174.483 175.800 0.110 0.000 1.096 160 F CA -1.317 56.719 58.000 0.060 0.000 0.953 160 F CB 1.144 40.171 39.000 0.046 0.000 1.345 160 F HN 0.435 nan 8.300 nan 0.000 0.468 161 A N 1.863 124.846 122.820 0.271 0.000 2.384 161 A HA 0.860 5.180 4.320 0.000 0.000 0.312 161 A C -1.476 176.323 177.584 0.359 0.000 1.113 161 A CA -0.827 51.330 52.037 0.201 0.000 0.779 161 A CB 1.275 20.348 19.000 0.121 0.000 1.307 161 A HN 0.646 nan 8.150 nan 0.000 0.436 162 I N 1.138 121.879 120.570 0.285 0.000 2.389 162 I HA 0.210 4.380 4.170 0.000 0.000 0.288 162 I C -1.002 175.267 176.117 0.253 0.000 0.999 162 I CA -0.282 61.161 61.300 0.239 0.000 1.129 162 I CB 0.862 38.932 38.000 0.117 0.000 1.288 162 I HN 0.755 nan 8.210 nan 0.000 0.444 163 Y N 8.243 128.650 120.300 0.180 0.000 2.404 163 Y HA 0.312 4.862 4.550 -0.000 0.000 0.344 163 Y C -1.767 174.253 175.900 0.200 0.000 0.970 163 Y CA -2.122 56.130 58.100 0.252 0.000 1.180 163 Y CB 1.431 40.097 38.460 0.344 0.000 1.138 163 Y HN 0.400 nan 8.280 nan 0.000 0.510 164 P HA -0.158 nan 4.420 nan 0.000 0.267 164 P C -0.427 177.260 177.300 0.645 0.000 1.201 164 P CA 0.234 63.667 63.100 0.555 0.000 0.775 164 P CB 0.676 32.632 31.700 0.427 0.000 0.854 165 F N 2.502 122.777 119.950 0.542 0.000 2.571 165 F HA 0.097 4.624 4.527 -0.000 0.000 0.384 165 F C -0.011 176.039 175.800 0.417 0.000 1.058 165 F CA -0.402 57.846 58.000 0.414 0.000 1.200 165 F CB 0.067 39.253 39.000 0.310 0.000 1.077 165 F HN 0.074 nan 8.300 nan 0.000 0.558 166 L N 7.781 128.971 121.223 -0.056 0.000 2.265 166 L HA 0.320 4.660 4.340 0.000 0.000 0.289 166 L C 0.400 176.962 176.870 -0.512 0.000 1.033 166 L CA -0.625 54.052 54.840 -0.272 0.000 0.814 166 L CB 0.804 42.656 42.059 -0.346 0.000 1.203 166 L HN 0.680 nan 8.230 nan 0.000 0.423 171 T N 0.432 114.908 114.554 -0.131 0.000 0.541 171 T HA -0.234 4.116 4.350 0.000 0.000 0.774 171 T C -0.447 174.091 174.700 -0.270 0.000 0.992 171 T CA 1.003 62.982 62.100 -0.202 0.000 4.077 171 T CB -0.682 68.154 68.868 -0.055 0.000 2.303 171 T HN 0.454 nan 8.240 nan 0.000 0.398 172 H N 1.385 120.384 119.070 -0.118 0.000 2.690 172 H HA 0.504 5.060 4.556 -0.000 0.000 0.314 172 H C 0.517 175.895 175.328 0.083 0.000 1.069 172 H CA -0.172 55.777 56.048 -0.164 0.000 1.436 172 H CB 0.546 30.081 29.762 -0.377 0.000 1.462 172 H HN 0.486 nan 8.280 nan 0.000 0.511 173 K N 3.620 124.232 120.400 0.353 0.000 2.349 173 K HA 0.028 4.348 4.320 0.000 0.000 0.289 173 K C 0.905 177.688 176.600 0.306 0.000 1.064 173 K CA -0.461 55.992 56.287 0.277 0.000 0.947 173 K CB 0.471 33.120 32.500 0.249 0.000 1.007 173 K HN 0.780 nan 8.250 nan 0.000 0.478 174 R N 2.554 123.172 120.500 0.197 0.000 2.276 174 R HA -0.049 4.291 4.340 0.000 0.000 0.203 174 R C 1.113 177.494 176.300 0.134 0.000 1.017 174 R CA 0.212 56.408 56.100 0.161 0.000 1.010 174 R CB 0.054 30.416 30.300 0.104 0.000 0.900 174 R HN 0.555 nan 8.270 nan 0.000 0.469 175 E N 1.546 121.824 120.200 0.130 0.000 2.106 175 E HA -0.142 4.208 4.350 0.000 0.000 0.192 175 E C 1.733 178.413 176.600 0.134 0.000 0.984 175 E CA 1.167 57.633 56.400 0.110 0.000 0.806 175 E CB 0.178 29.930 29.700 0.086 0.000 0.750 175 E HN 0.351 nan 8.360 nan 0.000 0.458 176 Q N -0.022 119.871 119.800 0.155 0.000 2.187 176 Q HA 0.017 4.357 4.340 0.000 0.000 0.199 176 Q C 2.506 178.542 176.000 0.060 0.000 0.957 176 Q CA 0.367 56.241 55.803 0.119 0.000 0.857 176 Q CB -0.102 28.746 28.738 0.184 0.000 0.929 176 Q HN 0.347 nan 8.270 nan 0.000 0.453 177 L N 0.110 121.395 121.223 0.103 0.000 2.131 177 L HA -0.175 4.165 4.340 0.000 0.000 0.210 177 L C 2.371 179.268 176.870 0.046 0.000 1.092 177 L CA 1.040 55.919 54.840 0.065 0.000 0.759 177 L CB -0.551 41.585 42.059 0.128 0.000 0.903 177 L HN 0.112 nan 8.230 nan 0.000 0.435 178 A N -0.580 122.289 122.820 0.082 0.000 1.873 178 A HA -0.271 4.049 4.320 0.000 0.000 0.215 178 A C 1.990 179.619 177.584 0.076 0.000 1.186 178 A CA 1.436 53.512 52.037 0.065 0.000 0.616 178 A CB -1.079 17.969 19.000 0.081 0.000 0.823 178 A HN 0.586 nan 8.150 nan 0.000 0.442 179 W N 0.739 121.999 121.300 -0.067 0.000 2.338 179 W HA -0.177 4.483 4.660 -0.000 0.000 0.304 179 W C 1.790 178.225 176.519 -0.139 0.000 1.212 179 W CA 2.013 59.305 57.345 -0.088 0.000 1.264 179 W CB -0.248 29.166 29.460 -0.077 0.000 1.142 179 W HN 0.269 nan 8.180 nan 0.000 0.512 180 L N -0.056 121.191 121.223 0.040 0.000 2.017 180 L HA -0.260 4.080 4.340 0.000 0.000 0.208 180 L C 2.744 179.489 176.870 -0.208 0.000 1.073 180 L CA 1.863 56.612 54.840 -0.152 0.000 0.745 180 L CB -1.224 40.755 42.059 -0.133 0.000 0.894 180 L HN 0.111 nan 8.230 nan 0.000 0.432 181 Q N 0.620 120.343 119.800 -0.128 0.000 2.002 181 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 181 Q C 1.076 176.981 176.000 -0.159 0.000 0.988 181 Q CA 1.561 57.295 55.803 -0.115 0.000 0.843 181 Q CB 0.127 28.824 28.738 -0.069 0.000 0.908 181 Q HN 0.195 nan 8.270 nan 0.000 0.420 182 R N -0.454 119.938 120.500 -0.180 0.000 4.902 182 R HA 0.058 4.398 4.340 0.000 0.000 0.201 182 R C 0.464 176.552 176.300 -0.353 0.000 2.020 182 R CA 0.169 56.145 56.100 -0.207 0.000 1.674 182 R CB -0.549 29.659 30.300 -0.155 0.000 1.349 182 R HN 0.327 nan 8.270 nan 0.000 0.813 183 C N -3.359 115.722 119.300 -0.364 0.000 4.498 183 C HA 0.459 4.919 4.460 0.000 0.000 0.505 183 C C 1.322 176.136 174.990 -0.293 0.000 1.553 183 C CA 0.581 59.317 59.018 -0.470 0.000 2.306 183 C CB 0.582 27.856 27.740 -0.776 0.000 3.422 183 C HN 0.612 nan 8.230 nan 0.000 0.612 184 G N 1.448 110.121 108.800 -0.212 0.000 2.624 184 G HA2 -0.049 3.911 3.960 0.000 0.000 0.190 184 G HA3 -0.049 3.911 3.960 0.000 0.000 0.190 184 G C -0.158 174.683 174.900 -0.097 0.000 1.008 184 G CA 0.188 45.204 45.100 -0.140 0.000 0.731 184 G HN 0.355 nan 8.290 nan 0.000 0.478 185 I N 2.249 122.751 120.570 -0.113 0.000 2.752 185 I HA 0.121 4.291 4.170 0.000 0.000 0.289 185 I C 1.188 177.278 176.117 -0.045 0.000 1.197 185 I CA 0.873 62.138 61.300 -0.058 0.000 1.432 185 I CB 0.442 38.398 38.000 -0.073 0.000 1.359 185 I HN 0.413 nan 8.210 nan 0.000 0.571 186 E N 4.116 124.314 120.200 -0.003 0.000 2.498 186 E HA 0.469 4.819 4.350 0.000 0.000 0.203 186 E C 0.110 176.566 176.600 -0.240 0.000 1.013 186 E CA -0.051 56.334 56.400 -0.024 0.000 0.927 186 E CB 0.794 30.577 29.700 0.138 0.000 1.012 186 E HN 0.741 nan 8.360 nan 0.000 0.482 187 A N 0.521 123.188 122.820 -0.255 0.000 2.599 187 A HA 0.540 4.860 4.320 0.000 0.000 0.294 187 A C -1.507 176.003 177.584 -0.124 0.000 1.055 187 A CA -0.614 51.154 52.037 -0.449 0.000 0.683 187 A CB 1.506 19.757 19.000 -1.248 0.000 1.278 187 A HN -0.025 nan 8.150 nan 0.000 0.412 188 V N 1.416 121.301 119.914 -0.048 0.000 2.577 188 V HA 0.588 4.708 4.120 0.000 0.000 0.303 188 V C -0.867 175.355 176.094 0.212 0.000 1.042 188 V CA -0.468 61.912 62.300 0.135 0.000 0.872 188 V CB 1.524 33.432 31.823 0.141 0.000 0.998 188 V HN 0.978 nan 8.190 nan 0.000 0.423 189 L N 6.366 127.777 121.223 0.313 0.000 2.282 189 L HA 0.619 4.959 4.340 0.000 0.000 0.288 189 L C -0.676 176.351 176.870 0.262 0.000 1.033 189 L CA 0.132 55.163 54.840 0.319 0.000 0.807 189 L CB 1.020 43.295 42.059 0.359 0.000 1.209 189 L HN 0.573 nan 8.230 nan 0.000 0.423 190 L N 5.596 126.947 121.223 0.214 0.000 2.257 190 L HA 0.417 4.757 4.340 0.000 0.000 0.290 190 L C 0.010 177.064 176.870 0.307 0.000 1.044 190 L CA -0.507 54.454 54.840 0.201 0.000 0.810 190 L CB 0.476 42.511 42.059 -0.040 0.000 1.193 190 L HN 0.596 nan 8.230 nan 0.000 0.425 191 H N 1.485 120.738 119.070 0.304 0.000 2.803 191 H HA 0.051 4.607 4.556 0.000 0.000 0.330 191 H C 0.671 176.105 175.328 0.177 0.000 1.057 191 H CA -0.037 56.152 56.048 0.235 0.000 1.458 191 H CB 1.225 31.158 29.762 0.286 0.000 1.470 191 H HN 0.709 nan 8.280 nan 0.000 0.560 192 T N 0.414 114.989 114.554 0.034 0.000 3.054 192 T HA 0.173 4.523 4.350 0.000 0.000 0.255 192 T C 0.264 174.327 174.700 -1.063 0.000 1.035 192 T CA -0.276 61.640 62.100 -0.307 0.000 0.941 192 T CB 0.468 69.245 68.868 -0.153 0.000 1.026 192 T HN 0.484 nan 8.240 nan 0.000 0.533 193 Q N 1.214 120.499 119.800 -0.858 0.000 2.418 193 Q HA 0.489 4.829 4.340 0.000 0.000 0.282 193 Q C -3.036 172.758 176.000 -0.343 0.000 1.044 193 Q CA -2.112 53.181 55.803 -0.850 0.000 0.813 193 Q CB 2.397 30.870 28.738 -0.442 0.000 1.428 193 Q HN 0.002 nan 8.270 nan 0.000 0.402 194 P HA 0.237 nan 4.420 nan 0.000 0.269 194 P C -1.326 175.672 177.300 -0.503 0.000 1.209 194 P CA 0.117 62.981 63.100 -0.393 0.000 0.776 194 P CB 0.827 32.508 31.700 -0.031 0.000 0.876 195 A N 2.588 124.953 122.820 -0.759 0.000 2.479 195 A HA 0.468 4.788 4.320 0.000 0.000 0.296 195 A C 0.209 177.814 177.584 0.035 0.000 1.121 195 A CA -0.727 51.175 52.037 -0.225 0.000 0.743 195 A CB 0.898 19.862 19.000 -0.060 0.000 1.323 195 A HN 0.483 nan 8.150 nan 0.000 0.415 196 N N 1.713 120.517 118.700 0.172 0.000 2.597 196 N HA 0.111 4.851 4.740 0.000 0.000 0.269 196 N C -0.029 175.747 175.510 0.443 0.000 1.204 196 N CA 0.457 53.693 53.050 0.310 0.000 0.947 196 N CB 0.253 38.872 38.487 0.221 0.000 1.258 196 N HN 0.793 nan 8.380 nan 0.000 0.508 197 T N -3.361 111.476 114.554 0.470 0.000 2.934 197 T HA 0.252 4.602 4.350 0.000 0.000 0.283 197 T C 1.091 176.066 174.700 0.458 0.000 1.005 197 T CA -0.681 61.704 62.100 0.474 0.000 1.041 197 T CB 1.223 70.318 68.868 0.377 0.000 1.042 197 T HN -0.087 nan 8.240 nan 0.000 0.505 198 F N 1.880 121.763 119.950 -0.112 0.000 2.134 198 F HA -0.042 4.485 4.527 0.000 0.000 0.299 198 F C 2.678 178.500 175.800 0.035 0.000 1.097 198 F CA 1.547 59.221 58.000 -0.544 0.000 1.264 198 F CB -1.113 37.352 39.000 -0.892 0.000 1.001 198 F HN 0.757 nan 8.300 nan 0.000 0.479 199 S N -0.825 114.940 115.700 0.109 0.000 2.423 199 S HA -0.265 4.205 4.470 0.000 0.000 0.231 199 S C 2.075 176.729 174.600 0.089 0.000 1.014 199 S CA 1.080 59.258 58.200 -0.037 0.000 0.965 199 S CB -1.476 61.667 63.200 -0.095 0.000 0.785 199 S HN 0.516 nan 8.310 nan 0.000 0.495 200 Y N 1.705 122.102 120.300 0.162 0.000 2.184 200 Y HA 0.019 4.569 4.550 -0.000 0.000 0.290 200 Y C 1.983 177.988 175.900 0.174 0.000 1.129 200 Y CA 1.025 59.243 58.100 0.197 0.000 1.144 200 Y CB -0.886 37.754 38.460 0.299 0.000 0.995 200 Y HN 0.274 nan 8.280 nan 0.000 0.513 201 F N 1.180 121.188 119.950 0.096 0.000 2.065 201 F HA -0.276 4.251 4.527 0.000 0.000 0.298 201 F C 2.596 178.380 175.800 -0.027 0.000 1.112 201 F CA 2.884 60.918 58.000 0.058 0.000 1.212 201 F CB -1.022 38.148 39.000 0.285 0.000 0.975 201 F HN 0.190 nan 8.300 nan 0.000 0.476 202 T N -2.879 111.566 114.554 -0.182 0.000 2.821 202 T HA -0.174 4.176 4.350 0.000 0.000 0.267 202 T C 2.274 176.726 174.700 -0.413 0.000 1.046 202 T CA 1.370 63.279 62.100 -0.319 0.000 1.139 202 T CB -1.052 67.732 68.868 -0.139 0.000 0.871 202 T HN 0.344 nan 8.240 nan 0.000 0.454 203 S N 0.686 116.169 115.700 -0.361 0.000 2.368 203 S HA -0.176 4.294 4.470 0.000 0.000 0.225 203 S C 2.299 176.640 174.600 -0.431 0.000 1.030 203 S CA 1.650 59.621 58.200 -0.381 0.000 0.999 203 S CB -0.454 62.579 63.200 -0.277 0.000 0.844 203 S HN 0.528 nan 8.310 nan 0.000 0.459 204 Q N -0.519 118.947 119.800 -0.557 0.000 2.061 204 Q HA 0.104 4.444 4.340 0.000 0.000 0.195 204 Q C 1.825 177.554 176.000 -0.452 0.000 0.967 204 Q CA 1.611 57.066 55.803 -0.581 0.000 0.829 204 Q CB -0.791 27.427 28.738 -0.866 0.000 0.900 204 Q HN 0.721 nan 8.270 nan 0.000 0.450 205 Y N -0.950 118.971 120.300 -0.631 0.000 2.220 205 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 205 Y C 1.740 177.358 175.900 -0.470 0.000 1.129 205 Y CA 1.585 59.345 58.100 -0.567 0.000 1.161 205 Y CB 0.180 38.095 38.460 -0.908 0.000 0.997 205 Y HN 0.237 nan 8.280 nan 0.000 0.522 206 C N 1.352 120.433 119.300 -0.365 0.000 2.791 206 C HA 0.097 4.557 4.460 0.000 0.000 0.270 206 C C 0.459 175.218 174.990 -0.385 0.000 1.257 206 C CA 0.307 59.152 59.018 -0.288 0.000 1.699 206 C CB -1.741 25.894 27.740 -0.175 0.000 1.904 206 C HN 0.694 nan 8.230 nan 0.000 0.603 207 E N 0.081 120.042 120.200 -0.398 0.000 2.199 207 E HA -0.230 4.120 4.350 0.000 0.000 0.208 207 E C -0.053 176.302 176.600 -0.409 0.000 1.310 207 E CA 0.483 56.663 56.400 -0.367 0.000 0.709 207 E CB -1.508 28.012 29.700 -0.300 0.000 1.127 207 E HN 0.695 nan 8.360 nan 0.000 0.354 208 A N 0.985 123.493 122.820 -0.521 0.000 2.288 208 A HA 0.454 4.774 4.320 0.000 0.000 0.328 208 A C -0.229 177.066 177.584 -0.482 0.000 1.123 208 A CA -0.610 51.057 52.037 -0.616 0.000 0.861 208 A CB 0.898 19.231 19.000 -1.112 0.000 1.272 208 A HN 0.293 nan 8.150 nan 0.000 0.490 209 D N 1.487 121.625 120.400 -0.438 0.000 2.422 209 D HA 0.453 5.093 4.640 0.000 0.000 0.227 209 D C -0.144 175.750 176.300 -0.677 0.000 1.190 209 D CA 0.664 54.396 54.000 -0.447 0.000 0.905 209 D CB 0.878 41.572 40.800 -0.176 0.000 1.034 209 D HN 0.641 nan 8.370 nan 0.000 0.507 210 A N 2.565 124.849 122.820 -0.894 0.000 2.337 210 A HA 0.783 5.103 4.320 0.000 0.000 0.329 210 A C -0.938 175.951 177.584 -1.159 0.000 1.146 210 A CA -0.587 50.967 52.037 -0.805 0.000 0.800 210 A CB 0.987 19.728 19.000 -0.432 0.000 1.220 210 A HN 0.350 nan 8.150 nan 0.000 0.472 211 F N -0.429 119.333 119.950 -0.312 0.000 2.613 211 F HA 0.525 5.052 4.527 -0.000 0.000 0.310 211 F C 0.318 176.052 175.800 -0.110 0.000 1.085 211 F CA -0.490 57.411 58.000 -0.164 0.000 0.945 211 F CB 2.441 41.401 39.000 -0.066 0.000 1.298 211 F HN 0.382 nan 8.300 nan 0.000 0.455 212 T N 3.656 118.297 114.554 0.145 0.000 2.767 212 T HA 0.610 4.960 4.350 0.000 0.000 0.284 212 T C -0.505 174.272 174.700 0.128 0.000 0.973 212 T CA -0.468 61.692 62.100 0.101 0.000 0.996 212 T CB 0.411 69.292 68.868 0.021 0.000 0.927 212 T HN 0.317 nan 8.240 nan 0.000 0.456 213 L N 3.516 124.833 121.223 0.156 0.000 2.298 213 L HA 0.430 4.770 4.340 0.000 0.000 0.284 213 L C 0.294 177.181 176.870 0.029 0.000 1.013 213 L CA -0.832 54.057 54.840 0.082 0.000 0.824 213 L CB 1.243 43.376 42.059 0.123 0.000 1.221 213 L HN 0.440 nan 8.230 nan 0.000 0.418 214 E N 4.906 124.982 120.200 -0.206 0.000 2.014 214 E HA 0.196 4.546 4.350 0.000 0.000 0.275 214 E C 0.556 177.079 176.600 -0.129 0.000 0.997 214 E CA -0.129 56.119 56.400 -0.254 0.000 0.804 214 E CB 1.529 30.719 29.700 -0.851 0.000 1.090 214 E HN 0.602 nan 8.360 nan 0.000 0.401 215 L N 1.078 122.344 121.223 0.072 0.000 2.558 215 L HA 0.220 4.560 4.340 0.000 0.000 0.225 215 L C 1.179 178.123 176.870 0.124 0.000 1.128 215 L CA 0.220 55.144 54.840 0.139 0.000 0.868 215 L CB 0.076 42.330 42.059 0.324 0.000 1.006 215 L HN 0.580 nan 8.230 nan 0.000 0.454 216 G N -0.324 108.574 108.800 0.163 0.000 2.373 216 G HA2 0.025 3.985 3.960 0.000 0.000 0.250 216 G HA3 0.025 3.985 3.960 0.000 0.000 0.250 216 G C -1.422 173.594 174.900 0.193 0.000 1.304 216 G CA -0.940 44.236 45.100 0.126 0.000 0.948 216 G HN -0.057 nan 8.290 nan 0.000 0.474 217 K N 0.697 121.211 120.400 0.189 0.000 2.249 217 K HA 0.626 4.946 4.320 0.000 0.000 0.280 217 K C 0.342 177.042 176.600 0.167 0.000 1.033 217 K CA 0.266 56.650 56.287 0.161 0.000 0.946 217 K CB 1.640 34.212 32.500 0.120 0.000 1.005 217 K HN 0.814 nan 8.250 nan 0.000 0.469 218 A N 3.969 126.855 122.820 0.110 0.000 2.401 218 A HA 0.330 4.650 4.320 0.000 0.000 0.259 218 A C -0.214 177.389 177.584 0.031 0.000 1.103 218 A CA -0.235 51.839 52.037 0.062 0.000 0.789 218 A CB 0.338 19.364 19.000 0.044 0.000 1.035 218 A HN 0.628 nan 8.150 nan 0.000 0.491 219 R N 1.775 122.267 120.500 -0.013 0.000 2.680 219 R HA 0.475 4.815 4.340 0.000 0.000 0.269 219 R C -3.176 173.059 176.300 -0.107 0.000 1.026 219 R CA -1.589 54.494 56.100 -0.028 0.000 0.889 219 R CB 2.107 32.415 30.300 0.013 0.000 1.241 219 R HN 0.580 nan 8.270 nan 0.000 0.463 220 P HA 0.202 nan 4.420 nan 0.000 0.274 220 P C -0.299 176.932 177.300 -0.114 0.000 1.256 220 P CA -0.411 62.606 63.100 -0.138 0.000 0.795 220 P CB 0.368 32.049 31.700 -0.033 0.000 1.038 221 F N -0.082 119.870 119.950 0.002 0.000 2.629 221 F HA 0.259 4.786 4.527 -0.000 0.000 0.377 221 F C 2.067 177.869 175.800 0.004 0.000 1.101 221 F CA 2.237 60.236 58.000 -0.002 0.000 1.301 221 F CB -0.960 38.036 39.000 -0.006 0.000 1.062 221 F HN 0.726 nan 8.300 nan 0.000 0.583 222 G N 2.204 111.127 108.800 0.204 0.000 2.199 222 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 222 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 222 G C 0.670 175.620 174.900 0.082 0.000 0.982 222 G CA 0.228 45.400 45.100 0.121 0.000 0.632 222 G HN 0.622 nan 8.290 nan 0.000 0.529 223 Q N -0.009 119.833 119.800 0.069 0.000 2.155 223 Q HA 0.186 4.526 4.340 0.000 0.000 0.220 223 Q C -0.150 175.886 176.000 0.060 0.000 0.819 223 Q CA -0.350 55.486 55.803 0.055 0.000 1.032 223 Q CB 0.458 29.221 28.738 0.041 0.000 1.151 223 Q HN 0.433 nan 8.270 nan 0.000 0.487 224 N N 1.547 120.283 118.700 0.060 0.000 2.426 224 N HA 0.055 4.795 4.740 0.000 0.000 0.275 224 N C -0.976 174.613 175.510 0.130 0.000 1.019 224 N CA -0.051 53.047 53.050 0.081 0.000 0.941 224 N CB 1.305 39.774 38.487 -0.030 0.000 1.123 224 N HN 0.096 nan 8.380 nan 0.000 0.486 225 D N 3.626 124.152 120.400 0.210 0.000 2.470 225 D HA 0.070 4.710 4.640 0.000 0.000 0.226 225 D C 1.287 177.769 176.300 0.302 0.000 1.196 225 D CA -0.249 53.867 54.000 0.192 0.000 0.979 225 D CB 0.358 41.245 40.800 0.145 0.000 1.059 225 D HN 0.476 nan 8.370 nan 0.000 0.515 226 L N 2.070 123.428 121.223 0.226 0.000 2.556 226 L HA -0.173 4.167 4.340 0.000 0.000 0.230 226 L C 2.321 179.348 176.870 0.261 0.000 1.163 226 L CA 0.408 55.402 54.840 0.256 0.000 0.819 226 L CB -0.352 41.780 42.059 0.122 0.000 0.939 226 L HN 0.251 nan 8.230 nan 0.000 0.452 227 S N -0.178 115.629 115.700 0.179 0.000 2.414 227 S HA -0.058 4.412 4.470 0.000 0.000 0.227 227 S C 1.974 176.606 174.600 0.053 0.000 1.022 227 S CA 0.529 58.788 58.200 0.098 0.000 0.958 227 S CB 0.015 63.250 63.200 0.058 0.000 0.797 227 S HN 0.333 nan 8.310 nan 0.000 0.493 228 R N 0.212 120.727 120.500 0.025 0.000 2.339 228 R HA 0.097 4.437 4.340 0.000 0.000 0.199 228 R C -0.015 175.979 176.300 -0.509 0.000 1.018 228 R CA 0.462 56.418 56.100 -0.239 0.000 1.036 228 R CB -0.777 29.316 30.300 -0.345 0.000 0.899 228 R HN 0.502 nan 8.270 nan 0.000 0.473 229 F N -0.544 119.407 119.950 0.003 0.000 2.764 229 F HA 0.129 4.656 4.527 0.000 0.000 0.310 229 F C 1.801 177.590 175.800 -0.017 0.000 1.124 229 F CA -0.246 57.751 58.000 -0.005 0.000 1.252 229 F CB 0.161 39.167 39.000 0.011 0.000 1.010 229 F HN -0.098 nan 8.300 nan 0.000 0.518 230 S N -0.377 115.368 115.700 0.076 0.000 2.382 230 S HA -0.118 4.352 4.470 0.000 0.000 0.228 230 S C 2.375 176.970 174.600 -0.008 0.000 1.027 230 S CA 1.367 59.590 58.200 0.038 0.000 0.991 230 S CB -0.997 62.209 63.200 0.010 0.000 0.823 230 S HN 0.393 nan 8.310 nan 0.000 0.469 231 G N 2.123 110.893 108.800 -0.050 0.000 2.459 231 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 231 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 231 G C 1.416 176.232 174.900 -0.139 0.000 1.183 231 G CA 0.907 45.941 45.100 -0.109 0.000 0.776 231 G HN 0.446 nan 8.290 nan 0.000 0.552 232 I N 1.272 121.789 120.570 -0.088 0.000 2.315 232 I HA -0.077 4.093 4.170 0.000 0.000 0.248 232 I C 2.215 178.314 176.117 -0.030 0.000 1.117 232 I CA 1.693 62.937 61.300 -0.094 0.000 1.404 232 I CB -0.537 37.468 38.000 0.008 0.000 1.071 232 I HN 0.181 nan 8.210 nan 0.000 0.419 233 D N 0.184 120.601 120.400 0.028 0.000 2.097 233 D HA -0.139 4.501 4.640 0.000 0.000 0.195 233 D C 2.181 178.494 176.300 0.021 0.000 0.989 233 D CA 1.718 55.744 54.000 0.044 0.000 0.827 233 D CB -0.332 40.510 40.800 0.070 0.000 0.966 233 D HN 0.344 nan 8.370 nan 0.000 0.456 234 G N -0.128 108.668 108.800 -0.007 0.000 2.408 234 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 234 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 234 G C 1.696 176.585 174.900 -0.018 0.000 1.150 234 G CA 1.000 46.093 45.100 -0.012 0.000 0.776 234 G HN 0.424 nan 8.290 nan 0.000 0.542 235 A N 0.098 122.863 122.820 -0.092 0.000 1.933 235 A HA 0.127 4.447 4.320 0.000 0.000 0.218 235 A C 2.313 180.004 177.584 0.178 0.000 1.175 235 A CA 1.261 53.221 52.037 -0.128 0.000 0.628 235 A CB -0.303 18.329 19.000 -0.613 0.000 0.814 235 A HN 0.315 nan 8.150 nan 0.000 0.444 236 L N -0.443 120.862 121.223 0.136 0.000 2.044 236 L HA 0.002 4.342 4.340 0.000 0.000 0.205 236 L C 2.528 179.481 176.870 0.139 0.000 1.075 236 L CA 1.661 56.618 54.840 0.195 0.000 0.747 236 L CB -0.757 41.376 42.059 0.123 0.000 0.903 236 L HN 0.323 nan 8.230 nan 0.000 0.435 237 R N -1.083 119.471 120.500 0.089 0.000 2.120 237 R HA -0.114 4.226 4.340 0.000 0.000 0.234 237 R C 2.126 178.473 176.300 0.078 0.000 1.123 237 R CA 1.151 57.291 56.100 0.067 0.000 0.975 237 R CB -0.773 29.555 30.300 0.047 0.000 0.866 237 R HN 0.494 nan 8.270 nan 0.000 0.446 238 G N 0.904 109.763 108.800 0.098 0.000 2.421 238 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 238 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 238 G C 1.301 176.282 174.900 0.135 0.000 1.143 238 G CA 0.145 45.309 45.100 0.107 0.000 0.784 238 G HN 0.162 nan 8.290 nan 0.000 0.541 239 L N 0.538 121.873 121.223 0.186 0.000 2.027 239 L HA 0.160 4.500 4.340 0.000 0.000 0.206 239 L C 2.642 179.562 176.870 0.083 0.000 1.074 239 L CA 1.379 56.307 54.840 0.145 0.000 0.745 239 L CB -0.516 41.634 42.059 0.151 0.000 0.898 239 L HN 0.188 nan 8.230 nan 0.000 0.433 240 L N -1.266 120.005 121.223 0.080 0.000 2.046 240 L HA -0.161 4.179 4.340 0.000 0.000 0.208 240 L C 2.446 179.340 176.870 0.042 0.000 1.077 240 L CA 1.275 56.145 54.840 0.051 0.000 0.747 240 L CB -0.796 41.285 42.059 0.037 0.000 0.896 240 L HN 0.234 nan 8.230 nan 0.000 0.432 241 S N -0.415 115.313 115.700 0.047 0.000 2.329 241 S HA -0.098 4.372 4.470 0.000 0.000 0.215 241 S C 1.025 175.649 174.600 0.039 0.000 1.031 241 S CA 1.041 59.264 58.200 0.040 0.000 0.985 241 S CB -0.169 63.055 63.200 0.041 0.000 0.917 241 S HN 0.349 nan 8.310 nan 0.000 0.441 242 N N 1.271 120.000 118.700 0.048 0.000 2.804 242 N HA 0.298 5.038 4.740 0.000 0.000 0.251 242 N C -2.290 173.252 175.510 0.053 0.000 1.250 242 N CA -1.936 51.140 53.050 0.045 0.000 0.820 242 N CB 1.482 39.995 38.487 0.044 0.000 1.156 242 N HN 0.022 nan 8.380 nan 0.000 0.512 243 P HA -0.061 nan 4.420 nan 0.000 0.237 243 P C 0.354 177.667 177.300 0.022 0.000 1.178 243 P CA 0.768 63.886 63.100 0.029 0.000 0.766 243 P CB 0.591 32.298 31.700 0.012 0.000 0.876 244 Q N -0.299 119.517 119.800 0.027 0.000 2.392 244 Q HA 0.201 4.541 4.340 0.000 0.000 0.203 244 Q C 0.960 176.982 176.000 0.036 0.000 0.917 244 Q CA -0.157 55.660 55.803 0.023 0.000 0.939 244 Q CB -0.276 28.472 28.738 0.017 0.000 1.063 244 Q HN 0.170 nan 8.270 nan 0.000 0.516 245 A N 3.713 126.564 122.820 0.051 0.000 2.545 245 A HA 0.054 4.374 4.320 0.000 0.000 0.253 245 A C 0.670 178.297 177.584 0.072 0.000 1.074 245 A CA -0.370 51.703 52.037 0.060 0.000 0.760 245 A CB -0.275 18.770 19.000 0.075 0.000 1.005 245 A HN 0.385 nan 8.150 nan 0.000 0.506 246 N N 2.051 120.786 118.700 0.057 0.000 2.381 246 N HA 0.158 4.898 4.740 0.000 0.000 0.241 246 N C -0.541 175.018 175.510 0.083 0.000 1.279 246 N CA -0.125 52.962 53.050 0.061 0.000 0.896 246 N CB 0.638 39.151 38.487 0.043 0.000 1.118 246 N HN 0.215 nan 8.380 nan 0.000 0.438 247 V N 1.521 121.491 119.914 0.094 0.000 2.481 247 V HA 0.262 4.382 4.120 0.000 0.000 0.286 247 V C -1.549 174.582 176.094 0.063 0.000 1.042 247 V CA -1.423 60.943 62.300 0.109 0.000 0.928 247 V CB 1.177 33.096 31.823 0.159 0.000 0.986 247 V HN 0.719 nan 8.190 nan 0.000 0.462 248 P HA 0.058 nan 4.420 nan 0.000 0.237 248 P C 0.124 177.435 177.300 0.019 0.000 1.701 248 P CA 0.376 63.489 63.100 0.021 0.000 0.955 248 P CB -0.169 31.533 31.700 0.004 0.000 1.937 249 D N 0.312 120.730 120.400 0.030 0.000 4.837 249 D HA -0.227 4.413 4.640 0.000 0.000 0.312 249 D C -0.830 175.485 176.300 0.025 0.000 2.492 249 D CA 0.546 54.563 54.000 0.028 0.000 1.081 249 D CB -0.197 40.613 40.800 0.018 0.000 1.164 249 D HN 0.162 nan 8.370 nan 0.000 1.327 250 L N 2.197 123.434 121.223 0.022 0.000 2.457 250 L HA 0.371 4.711 4.340 0.000 0.000 0.266 250 L C -1.114 175.758 176.870 0.004 0.000 0.979 250 L CA -0.545 54.304 54.840 0.016 0.000 0.857 250 L CB 1.317 43.395 42.059 0.032 0.000 1.213 250 L HN 0.540 nan 8.230 nan 0.000 0.418 251 D N 3.289 123.685 120.400 -0.007 0.000 2.483 251 D HA 0.065 4.705 4.640 0.000 0.000 0.220 251 D C 1.489 177.776 176.300 -0.023 0.000 1.173 251 D CA -0.087 53.904 54.000 -0.013 0.000 0.964 251 D CB 0.807 41.598 40.800 -0.016 0.000 1.046 251 D HN 0.688 nan 8.370 nan 0.000 0.517 252 E N 1.557 121.744 120.200 -0.023 0.000 2.393 252 E HA -0.241 4.109 4.350 0.000 0.000 0.201 252 E C 0.331 176.899 176.600 -0.054 0.000 1.025 252 E CA 0.825 57.202 56.400 -0.039 0.000 0.856 252 E CB 0.054 29.733 29.700 -0.035 0.000 0.771 252 E HN 0.427 nan 8.360 nan 0.000 0.526 253 D N 0.810 121.185 120.400 -0.041 0.000 2.363 253 D HA -0.041 4.599 4.640 0.000 0.000 0.226 253 D C 1.454 177.730 176.300 -0.040 0.000 1.020 253 D CA 0.648 54.623 54.000 -0.041 0.000 0.892 253 D CB 0.229 41.013 40.800 -0.027 0.000 0.900 253 D HN 0.328 nan 8.370 nan 0.000 0.531 254 K N 0.099 120.474 120.400 -0.042 0.000 2.391 254 K HA 0.063 4.383 4.320 0.000 0.000 0.197 254 K C 0.069 176.634 176.600 -0.058 0.000 1.087 254 K CA -0.222 56.043 56.287 -0.037 0.000 1.012 254 K CB 0.701 33.183 32.500 -0.030 0.000 0.925 254 K HN -0.091 nan 8.250 nan 0.000 0.547 255 L N 3.879 125.054 121.223 -0.080 0.000 2.335 255 L HA 0.409 4.749 4.340 0.000 0.000 0.268 255 L C -2.583 174.182 176.870 -0.174 0.000 1.037 255 L CA -2.391 52.379 54.840 -0.116 0.000 0.895 255 L CB 1.105 43.113 42.059 -0.084 0.000 1.266 255 L HN -0.064 nan 8.230 nan 0.000 0.439 256 P HA 0.151 nan 4.420 nan 0.000 0.271 256 P C -0.994 176.025 177.300 -0.469 0.000 1.216 256 P CA 0.033 62.904 63.100 -0.381 0.000 0.771 256 P CB 0.950 32.445 31.700 -0.341 0.000 0.864 257 L N 3.345 124.218 121.223 -0.583 0.000 2.330 257 L HA 0.598 4.938 4.340 0.000 0.000 0.271 257 L C 0.014 176.454 176.870 -0.717 0.000 1.013 257 L CA -0.796 53.796 54.840 -0.414 0.000 0.816 257 L CB 0.969 42.882 42.059 -0.244 0.000 1.287 257 L HN 0.281 nan 8.230 nan 0.000 0.435 258 F N 0.171 120.089 119.950 -0.054 0.000 2.643 258 F HA 0.718 5.245 4.527 0.000 0.000 0.314 258 F C -0.280 175.545 175.800 0.042 0.000 1.096 258 F CA -0.843 57.162 58.000 0.008 0.000 0.953 258 F CB 1.996 41.038 39.000 0.071 0.000 1.345 258 F HN 0.399 nan 8.300 nan 0.000 0.468 259 R N 0.854 121.500 120.500 0.244 0.000 2.774 259 R HA 0.914 5.254 4.340 0.000 0.000 0.272 259 R C -1.563 174.820 176.300 0.138 0.000 1.000 259 R CA -1.257 54.944 56.100 0.168 0.000 0.906 259 R CB 1.684 32.045 30.300 0.102 0.000 1.227 259 R HN 0.760 nan 8.270 nan 0.000 0.468 260 A N 1.647 124.529 122.820 0.103 0.000 2.477 260 A HA 0.128 4.448 4.320 0.000 0.000 0.246 260 A C 0.498 178.107 177.584 0.041 0.000 1.078 260 A CA -0.149 51.913 52.037 0.042 0.000 0.770 260 A CB 0.603 19.619 19.000 0.028 0.000 1.011 260 A HN 0.957 nan 8.150 nan 0.000 0.494 261 K N 0.877 121.285 120.400 0.014 0.000 2.240 261 K HA 0.201 4.521 4.320 0.000 0.000 0.202 261 K C -0.510 176.215 176.600 0.209 0.000 1.053 261 K CA 0.981 57.333 56.287 0.109 0.000 0.973 261 K CB 0.215 32.805 32.500 0.149 0.000 0.924 261 K HN 0.892 nan 8.250 nan 0.000 0.477 262 Y N -1.244 119.063 120.300 0.012 0.000 2.662 262 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 262 Y C -2.007 173.895 175.900 0.004 0.000 1.185 262 Y CA -1.700 56.403 58.100 0.006 0.000 1.074 262 Y CB 0.605 39.071 38.460 0.009 0.000 1.330 262 Y HN -0.168 nan 8.280 nan 0.000 0.458 263 D N 2.281 122.749 120.400 0.114 0.000 2.193 263 D HA 0.368 5.008 4.640 0.000 0.000 0.249 263 D C -0.484 175.888 176.300 0.119 0.000 1.034 263 D CA -0.350 53.667 54.000 0.029 0.000 0.902 263 D CB 2.362 43.181 40.800 0.032 0.000 1.182 263 D HN 0.670 nan 8.370 nan 0.000 0.436 264 L N 1.854 123.102 121.223 0.041 0.000 2.375 264 L HA 0.143 4.483 4.340 0.000 0.000 0.276 264 L C -0.153 176.728 176.870 0.019 0.000 1.162 264 L CA -0.609 54.276 54.840 0.075 0.000 0.991 264 L CB 0.264 42.349 42.059 0.043 0.000 1.315 264 L HN -0.004 nan 8.230 nan 0.000 0.431 265 V N 2.848 122.773 119.914 0.018 0.000 2.540 265 V HA -0.010 4.110 4.120 0.000 0.000 0.297 265 V C 0.469 176.412 176.094 -0.250 0.000 1.024 265 V CA 0.093 62.360 62.300 -0.054 0.000 1.105 265 V CB 0.590 32.428 31.823 0.025 0.000 0.938 265 V HN 0.492 nan 8.190 nan 0.000 0.482 266 K N 4.063 124.299 120.400 -0.274 0.000 2.159 266 K HA 0.648 4.968 4.320 0.000 0.000 0.266 266 K C -0.647 175.713 176.600 -0.400 0.000 0.975 266 K CA -0.484 55.541 56.287 -0.435 0.000 0.865 266 K CB 1.188 33.432 32.500 -0.427 0.000 1.087 266 K HN 0.981 nan 8.250 nan 0.000 0.446 267 H N -0.660 118.364 119.070 -0.076 0.000 3.038 267 H HA 0.602 5.158 4.556 -0.000 0.000 0.362 267 H C -0.544 174.774 175.328 -0.016 0.000 1.167 267 H CA -0.968 55.049 56.048 -0.052 0.000 1.197 267 H CB 1.058 30.813 29.762 -0.011 0.000 1.840 267 H HN 0.610 nan 8.280 nan 0.000 0.540 272 K N 7.058 127.025 120.400 -0.721 0.000 2.571 272 K HA 0.375 4.695 4.320 0.000 0.000 0.252 272 K C -2.035 174.283 176.600 -0.470 0.000 0.956 272 K CA -0.921 54.946 56.287 -0.700 0.000 0.822 272 K CB 2.470 34.785 32.500 -0.309 0.000 1.286 272 K HN 0.568 nan 8.250 nan 0.000 0.439 273 L N 4.110 125.064 121.223 -0.448 0.000 2.259 273 L HA 0.283 4.623 4.340 0.000 0.000 0.288 273 L C -0.232 176.565 176.870 -0.123 0.000 1.051 273 L CA 0.105 54.837 54.840 -0.180 0.000 0.824 273 L CB 0.279 42.284 42.059 -0.091 0.000 1.206 273 L HN 0.704 nan 8.230 nan 0.000 0.429 274 N N 5.370 124.021 118.700 -0.082 0.000 2.581 274 N HA 0.096 4.836 4.740 0.000 0.000 0.230 274 N C -0.808 174.675 175.510 -0.045 0.000 1.310 274 N CA -0.195 52.819 53.050 -0.060 0.000 0.886 274 N CB 0.236 38.698 38.487 -0.042 0.000 1.205 274 N HN 0.322 nan 8.380 nan 0.000 0.488 275 L N 0.241 121.437 121.223 -0.046 0.000 2.434 275 L HA 0.473 4.813 4.340 0.000 0.000 0.260 275 L C 0.162 177.012 176.870 -0.033 0.000 0.983 275 L CA -1.115 53.703 54.840 -0.037 0.000 0.820 275 L CB 1.076 43.114 42.059 -0.035 0.000 1.361 275 L HN -0.055 nan 8.230 nan 0.000 0.410 276 A N 0.934 123.736 122.820 -0.028 0.000 2.555 276 A HA -0.011 4.309 4.320 0.000 0.000 0.233 276 A C 1.108 178.683 177.584 -0.016 0.000 1.060 276 A CA 0.465 52.488 52.037 -0.022 0.000 0.759 276 A CB -0.226 18.762 19.000 -0.019 0.000 0.995 276 A HN 0.902 nan 8.150 nan 0.000 0.506 277 D N 0.704 121.098 120.400 -0.010 0.000 2.265 277 D HA -0.148 4.492 4.640 0.000 0.000 0.208 277 D C 1.686 177.988 176.300 0.004 0.000 0.977 277 D CA 1.966 55.966 54.000 0.000 0.000 0.871 277 D CB 0.084 40.886 40.800 0.003 0.000 0.925 277 D HN 0.563 nan 8.370 nan 0.000 0.485 278 S N -0.582 115.118 115.700 0.000 0.000 2.582 278 S HA 0.127 4.597 4.470 0.000 0.000 0.234 278 S C 0.513 175.112 174.600 -0.002 0.000 0.961 278 S CA -0.640 57.563 58.200 0.004 0.000 0.953 278 S CB 0.071 63.273 63.200 0.004 0.000 0.800 278 S HN 0.094 nan 8.310 nan 0.000 0.471 279 V N 2.535 122.443 119.914 -0.011 0.000 2.644 279 V HA 0.085 4.205 4.120 0.000 0.000 0.305 279 V C 0.331 176.410 176.094 -0.025 0.000 1.053 279 V CA 0.239 62.524 62.300 -0.024 0.000 1.186 279 V CB 0.142 31.944 31.823 -0.035 0.000 0.895 279 V HN 0.599 nan 8.190 nan 0.000 0.490 280 E N 5.350 125.530 120.200 -0.033 0.000 2.390 280 E HA 0.171 4.521 4.350 0.000 0.000 0.261 280 E C -0.108 176.446 176.600 -0.077 0.000 1.076 280 E CA -0.435 55.948 56.400 -0.029 0.000 0.905 280 E CB 0.399 30.082 29.700 -0.028 0.000 0.984 280 E HN 0.737 nan 8.360 nan 0.000 0.427 281 N N 1.178 119.829 118.700 -0.081 0.000 2.479 281 N HA -0.000 4.740 4.740 0.000 0.000 0.257 281 N C -0.161 175.209 175.510 -0.233 0.000 1.232 281 N CA 0.410 53.288 53.050 -0.287 0.000 0.920 281 N CB 0.225 38.484 38.487 -0.379 0.000 1.105 281 N HN 0.484 nan 8.380 nan 0.000 0.444 282 F N -1.896 117.837 119.950 -0.362 0.000 2.884 282 F HA -0.245 4.282 4.527 0.000 0.000 0.294 282 F C 0.583 176.198 175.800 -0.309 0.000 0.723 282 F CA 0.323 58.092 58.000 -0.385 0.000 1.294 282 F CB -2.505 36.289 39.000 -0.344 0.000 1.551 282 F HN 0.260 nan 8.300 nan 0.000 0.363 283 T N 2.176 116.652 114.554 -0.130 0.000 2.853 283 T HA 0.301 4.651 4.350 0.000 0.000 0.298 283 T C 0.360 175.009 174.700 -0.084 0.000 0.978 283 T CA -0.303 61.732 62.100 -0.109 0.000 1.152 283 T CB 0.632 69.442 68.868 -0.097 0.000 0.914 283 T HN 0.243 nan 8.240 nan 0.000 0.539 284 L N 5.326 126.512 121.223 -0.062 0.000 2.455 284 L HA 0.216 4.556 4.340 0.000 0.000 0.272 284 L C -0.777 176.082 176.870 -0.018 0.000 1.174 284 L CA -0.112 54.715 54.840 -0.022 0.000 0.869 284 L CB 0.156 42.211 42.059 -0.005 0.000 1.130 284 L HN 0.372 nan 8.230 nan 0.000 0.474 285 L N 8.347 129.568 121.223 -0.002 0.000 2.264 285 L HA 0.486 4.826 4.340 0.000 0.000 0.287 285 L C -1.940 174.940 176.870 0.018 0.000 1.039 285 L CA -2.154 52.688 54.840 0.003 0.000 0.829 285 L CB 0.398 42.461 42.059 0.006 0.000 1.211 285 L HN 0.525 nan 8.230 nan 0.000 0.427 286 P HA -0.012 nan 4.420 nan 0.000 0.270 286 P C -0.442 176.871 177.300 0.022 0.000 1.223 286 P CA -0.420 62.689 63.100 0.016 0.000 0.785 286 P CB 0.912 32.617 31.700 0.007 0.000 0.923 287 D N 0.268 120.682 120.400 0.023 0.000 2.382 287 D HA 0.403 5.043 4.640 0.000 0.000 0.259 287 D C 0.527 176.838 176.300 0.019 0.000 1.224 287 D CA 1.256 55.271 54.000 0.024 0.000 0.894 287 D CB -0.341 40.472 40.800 0.022 0.000 1.127 287 D HN 0.706 nan 8.370 nan 0.000 0.487 291 I N 0.970 121.592 120.570 0.087 0.000 2.385 291 I HA 0.780 4.950 4.170 0.000 0.000 0.294 291 I C -0.412 175.736 176.117 0.051 0.000 0.988 291 I CA 0.155 61.505 61.300 0.083 0.000 1.265 291 I CB 1.268 39.352 38.000 0.140 0.000 1.388 291 I HN 0.736 nan 8.210 nan 0.000 0.480 302 T N -1.319 113.267 114.554 0.055 0.000 2.932 302 T HA 0.555 4.905 4.350 0.000 0.000 0.318 302 T C -0.185 174.544 174.700 0.049 0.000 1.265 302 T CA 0.818 62.955 62.100 0.063 0.000 1.036 302 T CB 1.608 70.506 68.868 0.050 0.000 1.209 302 T HN 1.853 nan 8.240 nan 0.000 0.484 303 G N 0.345 109.176 108.800 0.052 0.000 4.731 303 G HA2 0.444 4.404 3.960 0.000 0.000 0.224 303 G HA3 0.444 4.404 3.960 0.000 0.000 0.224 303 G C 0.956 175.883 174.900 0.044 0.000 0.955 303 G CA 0.346 45.472 45.100 0.043 0.000 0.809 303 G HN 1.818 nan 8.290 nan 0.000 0.307 304 G N 0.256 109.084 108.800 0.046 0.000 2.166 304 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 304 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 304 G C 0.802 175.739 174.900 0.061 0.000 0.986 304 G CA 0.969 46.096 45.100 0.045 0.000 0.683 304 G HN 0.444 nan 8.290 nan 0.000 0.527 305 E N -0.045 120.200 120.200 0.076 0.000 2.413 305 E HA 0.112 4.462 4.350 0.000 0.000 0.203 305 E C 0.977 177.662 176.600 0.142 0.000 0.957 305 E CA 0.613 57.077 56.400 0.106 0.000 0.950 305 E CB 0.299 30.054 29.700 0.091 0.000 0.957 305 E HN 0.800 nan 8.360 nan 0.000 0.497 306 E N 1.052 121.317 120.200 0.107 0.000 2.392 306 E HA 0.339 4.689 4.350 0.000 0.000 0.259 306 E C -0.054 176.575 176.600 0.048 0.000 1.108 306 E CA 0.143 56.598 56.400 0.091 0.000 0.916 306 E CB 0.863 30.606 29.700 0.072 0.000 0.989 306 E HN -0.097 nan 8.360 nan 0.000 0.432 307 R N 0.565 121.060 120.500 -0.009 0.000 2.740 307 R HA 0.494 4.834 4.340 0.000 0.000 0.273 307 R C -1.035 175.160 176.300 -0.176 0.000 0.998 307 R CA -1.173 54.879 56.100 -0.081 0.000 0.900 307 R CB 1.527 31.772 30.300 -0.092 0.000 1.223 307 R HN 0.443 nan 8.270 nan 0.000 0.466 308 I N 1.932 122.381 120.570 -0.201 0.000 2.440 308 I HA 0.384 4.554 4.170 0.000 0.000 0.294 308 I C -1.305 174.565 176.117 -0.412 0.000 0.995 308 I CA -0.693 60.459 61.300 -0.247 0.000 1.306 308 I CB 1.271 39.172 38.000 -0.165 0.000 1.407 308 I HN 0.453 nan 8.210 nan 0.000 0.501 309 L N 7.950 128.896 121.223 -0.463 0.000 2.431 309 L HA 0.537 4.877 4.340 0.000 0.000 0.266 309 L C -0.784 175.810 176.870 -0.460 0.000 0.978 309 L CA -0.272 54.106 54.840 -0.769 0.000 0.822 309 L CB 0.983 42.397 42.059 -1.075 0.000 1.310 309 L HN 0.646 nan 8.230 nan 0.000 0.409 310 F N 3.529 123.355 119.950 -0.207 0.000 2.969 310 F HA -0.172 4.355 4.527 0.000 0.000 0.273 310 F C -1.763 173.994 175.800 -0.073 0.000 0.986 310 F CA -0.402 57.540 58.000 -0.097 0.000 0.926 310 F CB -1.276 37.690 39.000 -0.057 0.000 0.887 310 F HN 0.352 nan 8.300 nan 0.000 0.816 311 P HA 0.047 nan 4.420 nan 0.000 0.271 311 P C -0.325 177.012 177.300 0.062 0.000 1.216 311 P CA 0.203 63.326 63.100 0.039 0.000 0.771 311 P CB 1.383 33.084 31.700 0.001 0.000 0.864 312 N N 4.171 122.906 118.700 0.059 0.000 2.751 312 N HA 0.124 4.864 4.740 0.000 0.000 0.234 312 N C -2.111 173.438 175.510 0.065 0.000 1.403 312 N CA -1.544 51.538 53.050 0.053 0.000 0.747 312 N CB 1.054 39.560 38.487 0.032 0.000 1.326 312 N HN 0.188 nan 8.380 nan 0.000 0.532 313 P HA 0.046 nan 4.420 nan 0.000 0.242 313 P C 0.924 178.344 177.300 0.200 0.000 1.197 313 P CA 0.304 63.572 63.100 0.281 0.000 0.765 313 P CB 0.424 32.362 31.700 0.397 0.000 0.936 314 A N 0.786 123.660 122.820 0.090 0.000 1.968 314 A HA -0.065 4.255 4.320 0.000 0.000 0.217 314 A C 2.348 179.916 177.584 -0.027 0.000 1.169 314 A CA 1.563 53.628 52.037 0.046 0.000 0.638 314 A CB -1.556 17.463 19.000 0.033 0.000 0.812 314 A HN 0.156 nan 8.150 nan 0.000 0.446 315 V N -0.738 119.143 119.914 -0.055 0.000 2.287 315 V HA -0.278 3.842 4.120 0.000 0.000 0.248 315 V C 1.331 177.335 176.094 -0.150 0.000 1.053 315 V CA 2.053 64.302 62.300 -0.086 0.000 1.027 315 V CB -1.697 30.079 31.823 -0.078 0.000 0.646 315 V HN 0.894 nan 8.190 nan 0.000 0.447 316 K N 0.393 120.622 120.400 -0.286 0.000 3.415 316 K HA -0.204 4.116 4.320 0.000 0.000 0.271 316 K C -1.432 175.022 176.600 -0.243 0.000 0.876 316 K CA 1.175 57.197 56.287 -0.443 0.000 0.670 316 K CB -2.133 30.049 32.500 -0.529 0.000 1.510 316 K HN 0.650 nan 8.250 nan 0.000 0.455 317 P HA 0.188 nan 4.420 nan 0.000 0.184 317 P C 0.792 178.053 177.300 -0.065 0.000 1.074 317 P CA 1.293 64.338 63.100 -0.092 0.000 0.790 317 P CB 0.331 31.993 31.700 -0.064 0.000 0.843 318 G N -1.122 107.651 108.800 -0.044 0.000 4.000 318 G HA2 0.387 4.347 3.960 0.000 0.000 0.260 318 G HA3 0.387 4.347 3.960 0.000 0.000 0.260 318 G C 0.426 175.318 174.900 -0.014 0.000 1.047 318 G CA -0.086 45.009 45.100 -0.009 0.000 0.860 318 G HN 0.095 nan 8.290 nan 0.000 0.464 319 L N 0.233 121.432 121.223 -0.039 0.000 2.751 319 L HA 0.639 4.979 4.340 0.000 0.000 0.241 319 L C 0.916 177.756 176.870 -0.050 0.000 1.146 319 L CA -1.452 53.369 54.840 -0.032 0.000 0.879 319 L CB 0.494 42.535 42.059 -0.031 0.000 1.687 319 L HN 0.136 nan 8.230 nan 0.000 0.527 320 R N 0.019 120.499 120.500 -0.034 0.000 2.536 320 R HA 0.672 5.012 4.340 0.000 0.000 0.279 320 R C -0.476 175.803 176.300 -0.035 0.000 1.001 320 R CA -0.379 55.703 56.100 -0.031 0.000 1.027 320 R CB 1.138 31.435 30.300 -0.005 0.000 1.096 320 R HN 0.604 nan 8.270 nan 0.000 0.502 321 A N 1.296 124.099 122.820 -0.027 0.000 2.637 321 A HA 0.516 4.836 4.320 0.000 0.000 0.293 321 A C 0.181 177.780 177.584 0.026 0.000 1.216 321 A CA 0.041 52.077 52.037 -0.003 0.000 0.956 321 A CB 0.126 19.128 19.000 0.003 0.000 1.174 321 A HN 1.096 nan 8.150 nan 0.000 0.525 322 G N -0.189 108.619 108.800 0.014 0.000 2.350 322 G HA2 0.440 4.400 3.960 0.000 0.000 0.305 322 G HA3 0.440 4.400 3.960 0.000 0.000 0.305 322 G C -1.129 173.744 174.900 -0.045 0.000 1.479 322 G CA -0.203 44.897 45.100 0.000 0.000 0.949 322 G HN 1.061 nan 8.290 nan 0.000 0.651 323 I N -1.743 118.770 120.570 -0.095 0.000 2.533 323 I HA 0.792 4.962 4.170 0.000 0.000 0.290 323 I C -0.647 175.304 176.117 -0.277 0.000 1.056 323 I CA -1.416 59.785 61.300 -0.165 0.000 1.057 323 I CB 2.232 40.179 38.000 -0.089 0.000 1.240 323 I HN 0.314 nan 8.210 nan 0.000 0.423 324 V N 6.534 126.192 119.914 -0.428 0.000 2.364 324 V HA 0.373 4.493 4.120 0.000 0.000 0.272 324 V C 0.507 176.419 176.094 -0.303 0.000 1.036 324 V CA -0.449 61.575 62.300 -0.461 0.000 0.880 324 V CB 1.225 32.526 31.823 -0.871 0.000 0.991 324 V HN 0.645 nan 8.190 nan 0.000 0.460 325 V N 2.963 122.773 119.914 -0.172 0.000 2.975 325 V HA 0.882 5.002 4.120 0.000 0.000 0.318 325 V C -0.371 175.785 176.094 0.104 0.000 1.077 325 V CA -0.672 61.615 62.300 -0.022 0.000 1.000 325 V CB 1.844 33.663 31.823 -0.008 0.000 1.066 325 V HN 0.991 nan 8.190 nan 0.000 0.452 326 E N 1.681 122.009 120.200 0.213 0.000 2.393 326 E HA 0.658 5.008 4.350 0.000 0.000 0.273 326 E C -3.182 173.577 176.600 0.265 0.000 0.918 326 E CA -2.590 53.953 56.400 0.238 0.000 0.773 326 E CB 2.002 31.784 29.700 0.137 0.000 1.275 326 E HN 0.441 nan 8.360 nan 0.000 0.451 327 P HA 0.074 nan 4.420 nan 0.000 0.265 327 P C -1.189 176.014 177.300 -0.162 0.000 1.187 327 P CA 0.279 63.248 63.100 -0.218 0.000 0.766 327 P CB 0.629 32.234 31.700 -0.159 0.000 0.820 328 A N 3.520 126.178 122.820 -0.270 0.000 2.343 328 A HA 0.674 4.994 4.320 0.000 0.000 0.316 328 A C -0.488 176.994 177.584 -0.170 0.000 1.104 328 A CA -0.630 51.315 52.037 -0.154 0.000 0.768 328 A CB 1.189 20.120 19.000 -0.115 0.000 1.213 328 A HN 0.314 nan 8.150 nan 0.000 0.456 329 R N 1.867 122.303 120.500 -0.107 0.000 2.589 329 R HA 0.551 4.891 4.340 0.000 0.000 0.293 329 R C -0.716 175.545 176.300 -0.064 0.000 0.963 329 R CA -0.643 55.403 56.100 -0.090 0.000 0.905 329 R CB 1.275 31.537 30.300 -0.063 0.000 1.144 329 R HN 0.727 nan 8.270 nan 0.000 0.459 330 L N 3.712 124.901 121.223 -0.057 0.000 2.456 330 L HA 0.252 4.592 4.340 0.000 0.000 0.257 330 L C -0.514 176.354 176.870 -0.004 0.000 1.162 330 L CA -1.449 53.376 54.840 -0.025 0.000 0.808 330 L CB 0.536 42.586 42.059 -0.015 0.000 1.136 330 L HN 0.407 nan 8.230 nan 0.000 0.466 331 P HA -0.039 nan 4.420 nan 0.000 0.220 331 P C 0.137 177.442 177.300 0.009 0.000 1.148 331 P CA 0.839 63.948 63.100 0.015 0.000 0.803 331 P CB 0.488 32.202 31.700 0.025 0.000 0.782 332 S N 0.000 115.706 115.700 0.010 0.000 2.498 332 S HA 0.000 4.470 4.470 0.000 0.000 0.327 332 S CA 0.000 58.204 58.200 0.007 0.000 1.107 332 S CB 0.000 63.207 63.200 0.011 0.000 0.593 332 S HN 0.000 nan 8.310 nan 0.000 0.517