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 1j1m_1_A DATA FIRST_RESID 6 DATA SEQUENCE YPIINFTTAG ATVQSYTNFI RAVRGRLTTG ADVRHEIPVL PNRVGLPINQ DATA SEQUENCE RFILVELSNH AELSVTLALD VTNAYVVGYR AGNSAYFFHP DNQEDAEAIT DATA SEQUENCE HLFTDVQNRY TFAFGGNYDR LEQLAGNLRE DIELGNGPLE EAISALYYYS DATA SEQUENCE TGGTQLPTLA RSFIICIQMI SEAARFQYIE GEMRTRIRYN RRSAPDPSVI DATA SEQUENCE TLENSWGRLS TAIQESNQGA FASPIQLQRR NGSKFSVYDV SILIPIIALM DATA SEQUENCE VYRCAPPPSS QF 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.942 175.900 0.069 0.000 1.272 6 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 6 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 7 P HA 0.352 nan 4.420 nan 0.000 0.266 7 P C -0.852 176.550 177.300 0.170 0.000 1.195 7 P CA 0.271 63.470 63.100 0.164 0.000 0.768 7 P CB 0.537 32.317 31.700 0.134 0.000 0.838 8 I N 3.162 123.820 120.570 0.147 0.000 2.465 8 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 8 I C -0.430 175.781 176.117 0.156 0.000 1.014 8 I CA -0.797 60.598 61.300 0.158 0.000 1.093 8 I CB 1.570 39.659 38.000 0.149 0.000 1.267 8 I HN 0.121 nan 8.210 nan 0.000 0.431 9 I N 6.012 126.698 120.570 0.193 0.000 2.436 9 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 9 I C -0.251 176.026 176.117 0.267 0.000 1.010 9 I CA -0.398 61.045 61.300 0.237 0.000 1.098 9 I CB 1.324 39.493 38.000 0.282 0.000 1.266 9 I HN 0.435 nan 8.210 nan 0.000 0.434 10 N N 5.441 124.265 118.700 0.208 0.000 2.456 10 N HA 0.592 5.331 4.740 -0.000 0.000 0.296 10 N C -1.282 174.263 175.510 0.059 0.000 1.102 10 N CA -0.357 52.764 53.050 0.117 0.000 0.924 10 N CB 2.358 40.887 38.487 0.069 0.000 1.186 10 N HN 0.443 nan 8.380 nan 0.000 0.492 11 F N 0.005 119.772 119.950 -0.305 0.000 2.635 11 F HA 0.314 4.840 4.527 -0.000 0.000 0.314 11 F C -0.943 174.682 175.800 -0.293 0.000 1.119 11 F CA -0.482 57.215 58.000 -0.505 0.000 1.000 11 F CB 1.850 39.993 39.000 -1.427 0.000 1.278 11 F HN 0.276 nan 8.300 nan 0.000 0.446 12 T N 2.203 116.033 114.554 -1.206 0.000 2.876 12 T HA 0.383 4.733 4.350 -0.000 0.000 0.289 12 T C 0.725 174.761 174.700 -1.106 0.000 1.014 12 T CA 0.225 61.821 62.100 -0.840 0.000 0.986 12 T CB 1.434 70.049 68.868 -0.420 0.000 1.021 12 T HN 0.818 nan 8.240 nan 0.000 0.458 13 T N 1.455 115.677 114.554 -0.553 0.000 3.055 13 T HA 0.286 4.636 4.350 -0.000 0.000 0.265 13 T C 1.077 175.659 174.700 -0.196 0.000 1.111 13 T CA 0.356 62.285 62.100 -0.286 0.000 1.118 13 T CB -0.239 68.589 68.868 -0.066 0.000 0.909 13 T HN 0.798 nan 8.240 nan 0.000 0.501 14 A N 1.278 123.987 122.820 -0.185 0.000 2.505 14 A HA 0.523 4.843 4.320 -0.000 0.000 0.271 14 A C 1.650 179.162 177.584 -0.119 0.000 1.112 14 A CA 0.095 52.076 52.037 -0.092 0.000 0.781 14 A CB -1.320 17.667 19.000 -0.022 0.000 1.059 14 A HN 1.376 nan 8.150 nan 0.000 0.508 15 G N 1.504 110.240 108.800 -0.107 0.000 2.203 15 G HA2 0.101 4.061 3.960 -0.000 0.000 0.263 15 G HA3 0.101 4.061 3.960 -0.000 0.000 0.263 15 G C 0.599 175.459 174.900 -0.067 0.000 1.012 15 G CA 0.544 45.593 45.100 -0.085 0.000 0.749 15 G HN 2.170 nan 8.290 nan 0.000 0.512 16 A N -0.179 122.598 122.820 -0.072 0.000 2.498 16 A HA 0.679 4.999 4.320 -0.000 0.000 0.239 16 A C 0.976 178.589 177.584 0.048 0.000 1.068 16 A CA 1.443 53.482 52.037 0.004 0.000 0.766 16 A CB 0.310 19.360 19.000 0.083 0.000 1.003 16 A HN 1.935 nan 8.150 nan 0.000 0.497 17 T N -1.599 113.018 114.554 0.105 0.000 2.887 17 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 17 T C 0.862 175.635 174.700 0.122 0.000 1.087 17 T CA -0.085 62.056 62.100 0.069 0.000 1.009 17 T CB 0.852 69.746 68.868 0.044 0.000 1.203 17 T HN 0.421 nan 8.240 nan 0.000 0.518 18 V N 0.909 120.859 119.914 0.060 0.000 2.332 18 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 18 V C 2.952 179.132 176.094 0.143 0.000 1.055 18 V CA 2.411 64.763 62.300 0.087 0.000 1.038 18 V CB -0.944 30.885 31.823 0.010 0.000 0.651 18 V HN 0.966 nan 8.190 nan 0.000 0.450 19 Q N 0.881 120.743 119.800 0.103 0.000 2.046 19 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 19 Q C 2.434 178.523 176.000 0.148 0.000 0.975 19 Q CA 2.335 58.200 55.803 0.102 0.000 0.836 19 Q CB -0.491 28.288 28.738 0.068 0.000 0.896 19 Q HN 0.789 nan 8.270 nan 0.000 0.428 20 S N -1.074 114.740 115.700 0.190 0.000 2.383 20 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 20 S C 1.980 176.830 174.600 0.416 0.000 1.026 20 S CA 1.022 59.379 58.200 0.262 0.000 0.981 20 S CB -0.828 62.509 63.200 0.228 0.000 0.818 20 S HN 0.558 nan 8.310 nan 0.000 0.472 21 Y N 2.853 123.330 120.300 0.295 0.000 2.242 21 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 21 Y C 2.521 178.477 175.900 0.094 0.000 1.137 21 Y CA 1.758 59.957 58.100 0.164 0.000 1.181 21 Y CB -0.952 37.553 38.460 0.075 0.000 0.989 21 Y HN 0.281 nan 8.280 nan 0.000 0.527 22 T N 0.911 115.514 114.554 0.081 0.000 2.708 22 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 22 T C 1.605 176.271 174.700 -0.056 0.000 1.037 22 T CA 1.589 63.668 62.100 -0.035 0.000 1.146 22 T CB -0.316 68.578 68.868 0.044 0.000 0.865 22 T HN 0.371 nan 8.240 nan 0.000 0.435 23 N N 0.991 119.718 118.700 0.044 0.000 2.104 23 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 23 N C 1.520 177.071 175.510 0.068 0.000 1.024 23 N CA 0.857 53.945 53.050 0.062 0.000 0.853 23 N CB -0.647 37.908 38.487 0.114 0.000 1.008 23 N HN 0.359 nan 8.380 nan 0.000 0.424 24 F N 2.151 122.048 119.950 -0.090 0.000 2.051 24 F HA -0.101 4.426 4.527 -0.000 0.000 0.296 24 F C 2.014 177.670 175.800 -0.239 0.000 1.122 24 F CA 1.088 59.005 58.000 -0.138 0.000 1.201 24 F CB -0.457 38.402 39.000 -0.236 0.000 0.978 24 F HN -0.134 nan 8.300 nan 0.000 0.472 25 I N 0.797 120.934 120.570 -0.722 0.000 2.286 25 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 25 I C 2.606 178.480 176.117 -0.405 0.000 1.115 25 I CA 1.470 62.316 61.300 -0.758 0.000 1.392 25 I CB -1.434 36.157 38.000 -0.681 0.000 1.065 25 I HN 0.262 nan 8.210 nan 0.000 0.418 26 R N 1.118 121.469 120.500 -0.247 0.000 2.081 26 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 26 R C 2.355 178.588 176.300 -0.112 0.000 1.131 26 R CA 1.667 57.686 56.100 -0.135 0.000 0.960 26 R CB -0.100 30.158 30.300 -0.071 0.000 0.856 26 R HN 0.306 nan 8.270 nan 0.000 0.436 27 A N 0.184 122.944 122.820 -0.099 0.000 1.930 27 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 27 A C 2.241 179.777 177.584 -0.080 0.000 1.175 27 A CA 1.434 53.445 52.037 -0.043 0.000 0.627 27 A CB -0.452 18.570 19.000 0.036 0.000 0.815 27 A HN 0.224 nan 8.150 nan 0.000 0.443 28 V N 0.133 119.926 119.914 -0.202 0.000 2.295 28 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 28 V C 2.633 178.647 176.094 -0.133 0.000 1.049 28 V CA 2.301 64.478 62.300 -0.206 0.000 1.024 28 V CB -0.826 30.743 31.823 -0.423 0.000 0.648 28 V HN 0.536 nan 8.190 nan 0.000 0.447 29 R N 0.173 120.584 120.500 -0.148 0.000 2.105 29 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 29 R C 2.426 178.699 176.300 -0.046 0.000 1.135 29 R CA 1.427 57.474 56.100 -0.088 0.000 0.967 29 R CB -0.844 29.404 30.300 -0.085 0.000 0.861 29 R HN 0.603 nan 8.270 nan 0.000 0.442 30 G N 0.695 109.469 108.800 -0.043 0.000 2.448 30 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 30 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 30 G C 1.447 176.346 174.900 -0.002 0.000 1.127 30 G CA 0.291 45.381 45.100 -0.016 0.000 0.766 30 G HN 0.134 nan 8.290 nan 0.000 0.552 31 R N -0.523 119.976 120.500 -0.003 0.000 2.312 31 R HA 0.346 4.686 4.340 -0.000 0.000 0.205 31 R C 2.170 178.477 176.300 0.012 0.000 0.904 31 R CA -0.055 56.055 56.100 0.016 0.000 1.052 31 R CB -0.178 30.142 30.300 0.033 0.000 1.014 31 R HN 0.381 nan 8.270 nan 0.000 0.503 32 L N 0.208 121.431 121.223 -0.001 0.000 2.145 32 L HA 0.045 4.385 4.340 -0.000 0.000 0.201 32 L C 1.029 177.906 176.870 0.013 0.000 1.075 32 L CA 0.945 55.787 54.840 0.004 0.000 0.773 32 L CB -0.201 41.855 42.059 -0.004 0.000 0.936 32 L HN 0.069 nan 8.230 nan 0.000 0.451 33 T N -4.055 110.506 114.554 0.012 0.000 2.928 33 T HA 0.256 4.606 4.350 -0.000 0.000 0.284 33 T C 0.776 175.484 174.700 0.014 0.000 1.008 33 T CA -0.048 62.063 62.100 0.019 0.000 1.057 33 T CB 1.711 70.593 68.868 0.023 0.000 1.018 33 T HN 0.221 nan 8.240 nan 0.000 0.493 34 T N -2.494 112.068 114.554 0.015 0.000 3.022 34 T HA 0.430 4.780 4.350 -0.000 0.000 0.250 34 T C 1.788 176.495 174.700 0.011 0.000 1.060 34 T CA 0.557 62.664 62.100 0.011 0.000 1.013 34 T CB -0.369 68.503 68.868 0.007 0.000 0.982 34 T HN 1.709 nan 8.240 nan 0.000 0.508 35 G N 0.885 109.693 108.800 0.014 0.000 2.175 35 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 35 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 35 G C 1.132 176.040 174.900 0.012 0.000 0.982 35 G CA 0.164 45.272 45.100 0.013 0.000 0.641 35 G HN 1.092 nan 8.290 nan 0.000 0.527 36 A N -0.659 122.169 122.820 0.014 0.000 2.067 36 A HA 0.386 4.706 4.320 -0.000 0.000 0.217 36 A C 1.022 178.618 177.584 0.020 0.000 1.156 36 A CA 1.770 53.815 52.037 0.013 0.000 0.683 36 A CB 0.108 19.115 19.000 0.011 0.000 0.808 36 A HN 0.457 nan 8.150 nan 0.000 0.455 37 D N -0.158 120.259 120.400 0.028 0.000 2.469 37 D HA 0.483 5.123 4.640 -0.000 0.000 0.251 37 D C -1.635 174.678 176.300 0.022 0.000 1.173 37 D CA -0.100 53.921 54.000 0.035 0.000 0.882 37 D CB 1.414 42.258 40.800 0.073 0.000 1.129 37 D HN -0.091 nan 8.370 nan 0.000 0.549 38 V N 4.753 124.670 119.914 0.005 0.000 2.577 38 V HA 0.570 4.690 4.120 -0.000 0.000 0.303 38 V C -0.220 175.859 176.094 -0.026 0.000 1.042 38 V CA -0.784 61.516 62.300 0.000 0.000 0.872 38 V CB 2.114 33.938 31.823 0.002 0.000 0.998 38 V HN 0.366 nan 8.190 nan 0.000 0.423 39 R N 2.697 123.187 120.500 -0.015 0.000 2.532 39 R HA 0.574 4.914 4.340 -0.000 0.000 0.297 39 R C -0.407 175.908 176.300 0.025 0.000 0.984 39 R CA -1.003 55.058 56.100 -0.065 0.000 0.884 39 R CB 1.253 31.547 30.300 -0.012 0.000 1.182 39 R HN 0.958 nan 8.270 nan 0.000 0.442 40 H N 1.492 120.572 119.070 0.017 0.000 2.791 40 H HA -0.205 4.351 4.556 -0.000 0.000 0.302 40 H C -0.238 175.108 175.328 0.030 0.000 1.198 40 H CA 1.166 57.231 56.048 0.028 0.000 1.145 40 H CB -1.379 28.407 29.762 0.041 0.000 1.385 40 H HN 0.973 nan 8.280 nan 0.000 0.409 41 E N -2.696 117.544 120.200 0.066 0.000 3.916 41 E HA -0.237 4.113 4.350 -0.000 0.000 0.331 41 E C -0.273 176.363 176.600 0.061 0.000 0.729 41 E CA 1.130 57.564 56.400 0.056 0.000 1.222 41 E CB -0.839 28.900 29.700 0.065 0.000 1.633 41 E HN 0.624 nan 8.360 nan 0.000 0.437 42 I N 1.430 122.044 120.570 0.074 0.000 2.339 42 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 42 I C -2.345 173.798 176.117 0.043 0.000 0.994 42 I CA -2.295 59.043 61.300 0.063 0.000 1.191 42 I CB 1.117 39.162 38.000 0.077 0.000 1.343 42 I HN -0.258 nan 8.210 nan 0.000 0.458 43 P HA 0.094 nan 4.420 nan 0.000 0.268 43 P C -0.794 176.528 177.300 0.036 0.000 1.205 43 P CA -0.102 63.018 63.100 0.033 0.000 0.771 43 P CB 0.752 32.471 31.700 0.032 0.000 0.858 44 V N 4.191 124.128 119.914 0.038 0.000 2.513 44 V HA 0.287 4.407 4.120 -0.000 0.000 0.299 44 V C 0.572 176.714 176.094 0.080 0.000 1.035 44 V CA -0.792 61.536 62.300 0.047 0.000 0.889 44 V CB 1.359 33.205 31.823 0.038 0.000 0.988 44 V HN 0.395 nan 8.190 nan 0.000 0.440 45 L N 4.800 126.084 121.223 0.102 0.000 2.472 45 L HA 0.291 4.630 4.340 -0.000 0.000 0.260 45 L C -2.113 174.812 176.870 0.091 0.000 1.209 45 L CA -1.428 53.472 54.840 0.100 0.000 0.817 45 L CB 0.320 42.462 42.059 0.139 0.000 1.106 45 L HN 0.415 nan 8.230 nan 0.000 0.479 46 P HA -0.040 nan 4.420 nan 0.000 0.266 46 P C -0.887 176.374 177.300 -0.065 0.000 1.195 46 P CA 0.029 63.118 63.100 -0.018 0.000 0.768 46 P CB 0.282 31.954 31.700 -0.047 0.000 0.838 47 N N 1.942 120.517 118.700 -0.209 0.000 2.497 47 N HA -0.004 4.736 4.740 -0.000 0.000 0.268 47 N C 1.459 176.807 175.510 -0.270 0.000 1.171 47 N CA -0.426 52.358 53.050 -0.442 0.000 0.948 47 N CB 0.362 38.269 38.487 -0.967 0.000 1.069 47 N HN 0.306 nan 8.380 nan 0.000 0.460 48 R N 2.985 123.366 120.500 -0.197 0.000 2.105 48 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 48 R C -0.106 176.099 176.300 -0.158 0.000 1.135 48 R CA 0.922 56.934 56.100 -0.147 0.000 0.967 48 R CB -0.098 30.144 30.300 -0.097 0.000 0.861 48 R HN 0.421 nan 8.270 nan 0.000 0.442 49 V N 1.689 121.491 119.914 -0.187 0.000 2.450 49 V HA 0.161 4.281 4.120 -0.000 0.000 0.281 49 V C 1.176 177.176 176.094 -0.156 0.000 1.019 49 V CA 1.113 63.318 62.300 -0.157 0.000 1.062 49 V CB 0.616 32.344 31.823 -0.159 0.000 0.979 49 V HN 0.766 nan 8.190 nan 0.000 0.477 50 G N 4.309 113.039 108.800 -0.118 0.000 2.179 50 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 50 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 50 G C -0.086 174.751 174.900 -0.105 0.000 0.977 50 G CA 0.136 45.174 45.100 -0.103 0.000 0.641 50 G HN 0.750 nan 8.290 nan 0.000 0.533 51 L N 2.534 123.683 121.223 -0.123 0.000 2.369 51 L HA 0.589 4.929 4.340 -0.000 0.000 0.279 51 L C -1.503 175.296 176.870 -0.118 0.000 1.108 51 L CA -1.862 52.904 54.840 -0.124 0.000 0.852 51 L CB 0.181 42.151 42.059 -0.148 0.000 1.169 51 L HN -0.021 nan 8.230 nan 0.000 0.452 52 P HA 0.033 nan 4.420 nan 0.000 0.268 52 P C 0.830 178.065 177.300 -0.108 0.000 1.205 52 P CA -0.201 62.846 63.100 -0.089 0.000 0.771 52 P CB 0.614 32.277 31.700 -0.062 0.000 0.858 53 I N 3.186 123.674 120.570 -0.136 0.000 2.423 53 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 53 I C 1.596 177.707 176.117 -0.010 0.000 1.151 53 I CA 1.501 62.696 61.300 -0.176 0.000 1.421 53 I CB -0.577 37.195 38.000 -0.381 0.000 1.079 53 I HN 0.378 nan 8.210 nan 0.000 0.431 54 N N 0.338 119.034 118.700 -0.006 0.000 2.571 54 N HA -0.172 4.568 4.740 -0.000 0.000 0.189 54 N C 1.123 176.731 175.510 0.164 0.000 1.154 54 N CA 0.879 53.954 53.050 0.040 0.000 0.907 54 N CB -0.278 38.182 38.487 -0.046 0.000 0.977 54 N HN 0.597 nan 8.380 nan 0.000 0.449 55 Q N -0.854 119.009 119.800 0.105 0.000 2.139 55 Q HA 0.248 4.588 4.340 -0.000 0.000 0.219 55 Q C 1.029 176.999 176.000 -0.050 0.000 0.805 55 Q CA -0.351 55.490 55.803 0.063 0.000 1.024 55 Q CB 0.830 29.565 28.738 -0.005 0.000 1.163 55 Q HN 0.070 nan 8.270 nan 0.000 0.485 56 R N -0.016 120.389 120.500 -0.158 0.000 2.161 56 R HA 0.104 4.444 4.340 -0.000 0.000 0.213 56 R C -0.477 175.301 176.300 -0.869 0.000 1.055 56 R CA 1.106 56.858 56.100 -0.579 0.000 0.996 56 R CB 0.391 30.182 30.300 -0.848 0.000 0.901 56 R HN -0.048 nan 8.270 nan 0.000 0.456 57 F N -0.486 119.167 119.950 -0.495 0.000 2.620 57 F HA 0.475 5.002 4.527 -0.000 0.000 0.320 57 F C -0.017 175.541 175.800 -0.404 0.000 1.069 57 F CA -1.522 56.131 58.000 -0.577 0.000 0.953 57 F CB 1.493 39.932 39.000 -0.937 0.000 1.322 57 F HN -0.148 nan 8.300 nan 0.000 0.479 58 I N -0.181 120.405 120.570 0.027 0.000 2.865 58 I HA 0.740 4.910 4.170 -0.000 0.000 0.302 58 I C -1.884 174.292 176.117 0.098 0.000 1.140 58 I CA -1.009 60.341 61.300 0.082 0.000 1.021 58 I CB 2.544 40.593 38.000 0.083 0.000 1.233 58 I HN 0.390 nan 8.210 nan 0.000 0.427 59 L N 4.477 125.788 121.223 0.148 0.000 2.346 59 L HA 0.684 5.024 4.340 -0.000 0.000 0.274 59 L C -0.825 176.172 176.870 0.212 0.000 1.007 59 L CA -1.154 53.797 54.840 0.184 0.000 0.818 59 L CB 2.145 44.335 42.059 0.218 0.000 1.284 59 L HN 0.392 nan 8.230 nan 0.000 0.424 60 V N 1.668 121.726 119.914 0.240 0.000 2.350 60 V HA 0.238 4.357 4.120 -0.000 0.000 0.285 60 V C -0.293 175.941 176.094 0.234 0.000 1.014 60 V CA -0.527 61.940 62.300 0.278 0.000 0.831 60 V CB 1.599 33.625 31.823 0.338 0.000 1.000 60 V HN 0.659 nan 8.190 nan 0.000 0.433 61 E N 5.185 125.501 120.200 0.193 0.000 2.044 61 E HA 0.435 4.785 4.350 -0.000 0.000 0.282 61 E C -0.948 175.701 176.600 0.082 0.000 1.031 61 E CA -0.019 56.463 56.400 0.137 0.000 0.824 61 E CB 0.533 30.302 29.700 0.115 0.000 1.076 61 E HN 0.591 nan 8.360 nan 0.000 0.395 62 L N 3.325 124.595 121.223 0.079 0.000 2.289 62 L HA 0.514 4.854 4.340 -0.000 0.000 0.285 62 L C -0.044 176.820 176.870 -0.011 0.000 1.049 62 L CA -0.610 54.250 54.840 0.034 0.000 0.804 62 L CB 1.637 43.743 42.059 0.078 0.000 1.195 62 L HN 0.447 nan 8.230 nan 0.000 0.428 63 S N 1.699 117.349 115.700 -0.082 0.000 2.634 63 S HA 0.682 5.152 4.470 -0.000 0.000 0.296 63 S C -0.996 173.525 174.600 -0.132 0.000 1.104 63 S CA -0.868 57.271 58.200 -0.101 0.000 0.920 63 S CB 2.196 65.331 63.200 -0.110 0.000 1.111 63 S HN 0.794 nan 8.310 nan 0.000 0.493 64 N N -0.597 118.034 118.700 -0.116 0.000 2.831 64 N HA 0.306 5.046 4.740 -0.000 0.000 0.276 64 N C 0.047 175.523 175.510 -0.056 0.000 1.416 64 N CA -0.734 52.264 53.050 -0.087 0.000 0.799 64 N CB -0.106 38.346 38.487 -0.057 0.000 1.554 64 N HN 0.615 nan 8.380 nan 0.000 0.541 65 H N -0.248 118.761 119.070 -0.103 0.000 2.456 65 H HA 0.209 4.765 4.556 -0.000 0.000 0.296 65 H C 1.354 176.636 175.328 -0.076 0.000 1.079 65 H CA 2.090 58.087 56.048 -0.085 0.000 1.322 65 H CB -0.251 29.470 29.762 -0.068 0.000 1.388 65 H HN 0.686 nan 8.280 nan 0.000 0.538 66 A N 0.133 122.851 122.820 -0.169 0.000 2.239 66 A HA 0.012 4.332 4.320 -0.000 0.000 0.209 66 A C 0.664 178.113 177.584 -0.224 0.000 1.171 66 A CA 0.837 52.751 52.037 -0.206 0.000 0.768 66 A CB -0.160 18.782 19.000 -0.097 0.000 0.790 66 A HN 0.518 nan 8.150 nan 0.000 0.478 67 E N -1.680 118.389 120.200 -0.219 0.000 2.637 67 E HA -0.176 4.174 4.350 -0.000 0.000 0.265 67 E C -0.578 175.875 176.600 -0.245 0.000 1.073 67 E CA 0.760 57.042 56.400 -0.197 0.000 0.778 67 E CB -1.995 27.598 29.700 -0.178 0.000 1.362 67 E HN 0.680 nan 8.360 nan 0.000 0.413 68 L N -0.325 120.722 121.223 -0.293 0.000 2.330 68 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 68 L C 0.471 177.203 176.870 -0.230 0.000 1.013 68 L CA -0.653 53.910 54.840 -0.460 0.000 0.816 68 L CB 2.001 43.639 42.059 -0.702 0.000 1.287 68 L HN -0.137 nan 8.230 nan 0.000 0.435 69 S N 0.696 116.327 115.700 -0.115 0.000 2.546 69 S HA 0.767 5.237 4.470 -0.000 0.000 0.274 69 S C -0.968 173.723 174.600 0.152 0.000 1.121 69 S CA -0.672 57.541 58.200 0.022 0.000 0.887 69 S CB 2.526 65.737 63.200 0.020 0.000 1.094 69 S HN 0.457 nan 8.310 nan 0.000 0.474 70 V N -0.533 119.454 119.914 0.122 0.000 3.049 70 V HA 0.868 4.988 4.120 -0.000 0.000 0.309 70 V C -0.862 175.317 176.094 0.141 0.000 1.148 70 V CA -0.700 61.696 62.300 0.161 0.000 0.990 70 V CB 1.817 33.754 31.823 0.190 0.000 1.039 70 V HN 0.739 nan 8.190 nan 0.000 0.430 71 T N 4.876 119.510 114.554 0.134 0.000 2.791 71 T HA 0.668 5.018 4.350 -0.000 0.000 0.288 71 T C -0.321 174.548 174.700 0.281 0.000 0.999 71 T CA -0.284 61.926 62.100 0.184 0.000 0.952 71 T CB 0.898 69.878 68.868 0.187 0.000 0.938 71 T HN 0.665 nan 8.240 nan 0.000 0.444 72 L N 2.440 123.842 121.223 0.299 0.000 2.325 72 L HA 0.758 5.098 4.340 -0.000 0.000 0.279 72 L C 0.444 177.502 176.870 0.314 0.000 1.054 72 L CA -1.103 53.924 54.840 0.312 0.000 0.804 72 L CB 1.079 43.279 42.059 0.234 0.000 1.200 72 L HN 0.645 nan 8.230 nan 0.000 0.436 73 A N 3.885 126.873 122.820 0.279 0.000 2.288 73 A HA 0.752 5.072 4.320 -0.000 0.000 0.320 73 A C -0.880 176.774 177.584 0.118 0.000 1.217 73 A CA -0.426 51.677 52.037 0.109 0.000 0.840 73 A CB 0.771 19.708 19.000 -0.106 0.000 1.179 73 A HN 0.480 nan 8.150 nan 0.000 0.504 74 L N 1.997 123.300 121.223 0.133 0.000 2.329 74 L HA 0.410 4.750 4.340 -0.000 0.000 0.279 74 L C -0.029 177.007 176.870 0.277 0.000 1.014 74 L CA -0.293 54.650 54.840 0.171 0.000 0.814 74 L CB 1.769 43.892 42.059 0.106 0.000 1.257 74 L HN 0.691 nan 8.230 nan 0.000 0.424 75 D N 1.154 121.731 120.400 0.294 0.000 2.295 75 D HA 0.101 4.740 4.640 -0.000 0.000 0.248 75 D C 1.104 177.445 176.300 0.069 0.000 1.154 75 D CA -0.166 53.970 54.000 0.226 0.000 0.857 75 D CB 1.823 42.763 40.800 0.232 0.000 1.117 75 D HN 0.385 nan 8.370 nan 0.000 0.468 76 V N 2.201 122.088 119.914 -0.045 0.000 2.913 76 V HA -0.155 3.965 4.120 -0.000 0.000 0.260 76 V C 1.877 177.976 176.094 0.007 0.000 1.098 76 V CA 2.024 64.309 62.300 -0.024 0.000 1.121 76 V CB -1.346 30.438 31.823 -0.064 0.000 0.714 76 V HN 0.675 nan 8.190 nan 0.000 0.487 77 T N -0.528 114.021 114.554 -0.009 0.000 3.055 77 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 77 T C 1.201 175.986 174.700 0.142 0.000 1.111 77 T CA 1.380 63.500 62.100 0.035 0.000 1.118 77 T CB -0.544 68.315 68.868 -0.014 0.000 0.909 77 T HN 0.758 nan 8.240 nan 0.000 0.501 78 N N -0.063 118.742 118.700 0.176 0.000 2.036 78 N HA 0.455 5.195 4.740 -0.000 0.000 0.228 78 N C 0.929 176.537 175.510 0.164 0.000 1.368 78 N CA 0.260 53.494 53.050 0.307 0.000 0.846 78 N CB 0.093 38.745 38.487 0.275 0.000 1.145 78 N HN 0.443 nan 8.380 nan 0.000 0.502 79 A N -1.157 121.727 122.820 0.107 0.000 2.945 79 A HA -0.287 4.033 4.320 -0.000 0.000 0.263 79 A C -0.250 177.363 177.584 0.048 0.000 1.293 79 A CA 1.069 53.121 52.037 0.025 0.000 0.944 79 A CB -2.729 16.217 19.000 -0.090 0.000 1.093 79 A HN 0.576 nan 8.150 nan 0.000 0.786 80 Y N -0.738 119.549 120.300 -0.022 0.000 2.335 80 Y HA 0.488 5.038 4.550 -0.000 0.000 0.323 80 Y C 0.692 176.641 175.900 0.081 0.000 1.224 80 Y CA 0.059 58.154 58.100 -0.009 0.000 1.241 80 Y CB 1.208 39.651 38.460 -0.027 0.000 1.235 80 Y HN 0.226 nan 8.280 nan 0.000 0.492 81 V N 5.898 125.706 119.914 -0.177 0.000 2.508 81 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 81 V C 0.654 176.956 176.094 0.347 0.000 1.041 81 V CA 0.335 62.674 62.300 0.066 0.000 1.016 81 V CB 0.634 32.464 31.823 0.011 0.000 0.984 81 V HN 0.793 nan 8.190 nan 0.000 0.478 82 V N 1.838 121.957 119.914 0.342 0.000 3.661 82 V HA 0.783 4.903 4.120 -0.000 0.000 0.271 82 V C 0.683 176.961 176.094 0.307 0.000 1.315 82 V CA 0.847 63.403 62.300 0.427 0.000 1.072 82 V CB -0.036 31.980 31.823 0.322 0.000 0.830 82 V HN 1.061 nan 8.190 nan 0.000 0.443 83 G N -0.163 108.714 108.800 0.128 0.000 2.320 83 G HA2 0.517 4.476 3.960 -0.000 0.000 0.296 83 G HA3 0.517 4.476 3.960 -0.000 0.000 0.296 83 G C -1.716 173.245 174.900 0.102 0.000 1.306 83 G CA -0.098 44.936 45.100 -0.110 0.000 0.836 83 G HN 1.155 nan 8.290 nan 0.000 0.517 84 Y N -1.200 118.977 120.300 -0.206 0.000 2.656 84 Y HA 0.887 5.437 4.550 -0.000 0.000 0.334 84 Y C -0.912 174.720 175.900 -0.446 0.000 1.179 84 Y CA -1.521 56.508 58.100 -0.118 0.000 1.050 84 Y CB 1.536 40.013 38.460 0.028 0.000 1.308 84 Y HN 0.783 nan 8.280 nan 0.000 0.456 85 R N 2.152 122.226 120.500 -0.710 0.000 2.686 85 R HA 0.920 5.260 4.340 -0.000 0.000 0.286 85 R C -1.925 174.169 176.300 -0.343 0.000 0.969 85 R CA -0.877 54.679 56.100 -0.907 0.000 0.898 85 R CB 1.899 31.298 30.300 -1.502 0.000 1.183 85 R HN 1.185 nan 8.270 nan 0.000 0.456 86 A N 3.046 125.690 122.820 -0.294 0.000 2.446 86 A HA 0.611 4.931 4.320 -0.000 0.000 0.282 86 A C 0.346 177.788 177.584 -0.237 0.000 1.102 86 A CA 0.019 51.965 52.037 -0.152 0.000 0.737 86 A CB 1.107 20.069 19.000 -0.064 0.000 1.212 86 A HN 1.137 nan 8.150 nan 0.000 0.434 87 G N 2.481 111.177 108.800 -0.173 0.000 2.591 87 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.298 87 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.298 87 G C 0.455 175.275 174.900 -0.133 0.000 1.195 87 G CA 0.522 45.540 45.100 -0.137 0.000 0.989 87 G HN 0.914 nan 8.290 nan 0.000 0.551 88 N N 1.867 120.496 118.700 -0.118 0.000 2.322 88 N HA 0.331 5.071 4.740 -0.000 0.000 0.216 88 N C -0.225 175.199 175.510 -0.143 0.000 1.144 88 N CA 0.866 53.851 53.050 -0.109 0.000 0.830 88 N CB 0.556 39.000 38.487 -0.071 0.000 1.034 88 N HN 0.411 nan 8.380 nan 0.000 0.484 89 S N -0.093 115.495 115.700 -0.186 0.000 2.541 89 S HA 0.776 5.246 4.470 -0.000 0.000 0.280 89 S C -0.789 173.549 174.600 -0.437 0.000 1.112 89 S CA -0.749 57.301 58.200 -0.249 0.000 0.925 89 S CB 2.642 65.804 63.200 -0.064 0.000 1.067 89 S HN 0.247 nan 8.310 nan 0.000 0.479 90 A N 1.947 124.386 122.820 -0.635 0.000 2.414 90 A HA 0.855 5.175 4.320 -0.000 0.000 0.306 90 A C -2.053 174.921 177.584 -1.017 0.000 1.054 90 A CA -0.594 50.965 52.037 -0.796 0.000 0.724 90 A CB 0.918 19.566 19.000 -0.586 0.000 1.267 90 A HN 0.706 nan 8.150 nan 0.000 0.418 91 Y N 0.207 119.911 120.300 -0.992 0.000 2.406 91 Y HA 0.677 5.227 4.550 -0.000 0.000 0.340 91 Y C -0.874 174.381 175.900 -1.074 0.000 0.975 91 Y CA -0.741 56.794 58.100 -0.941 0.000 1.056 91 Y CB 1.918 39.837 38.460 -0.902 0.000 1.210 91 Y HN 0.569 nan 8.280 nan 0.000 0.448 92 F N 2.243 121.946 119.950 -0.411 0.000 2.532 92 F HA 0.551 5.078 4.527 -0.000 0.000 0.321 92 F C -0.482 175.211 175.800 -0.178 0.000 1.089 92 F CA -1.215 56.633 58.000 -0.253 0.000 0.926 92 F CB 0.976 39.903 39.000 -0.122 0.000 1.168 92 F HN 0.244 nan 8.300 nan 0.000 0.459 93 F N 1.004 121.115 119.950 0.267 0.000 2.496 93 F HA 0.074 4.601 4.527 -0.000 0.000 0.344 93 F C 1.182 177.098 175.800 0.193 0.000 1.155 93 F CA -0.334 57.788 58.000 0.204 0.000 1.302 93 F CB 0.108 39.191 39.000 0.137 0.000 1.159 93 F HN 0.435 nan 8.300 nan 0.000 0.595 94 H N 3.593 122.823 119.070 0.267 0.000 3.107 94 H HA 0.065 4.621 4.556 -0.000 0.000 0.301 94 H C -2.160 173.260 175.328 0.154 0.000 0.981 94 H CA -1.467 54.681 56.048 0.167 0.000 1.443 94 H CB 0.436 30.283 29.762 0.141 0.000 1.479 94 H HN 0.233 nan 8.280 nan 0.000 0.564 95 P HA -0.024 nan 4.420 nan 0.000 0.271 95 P C 0.204 177.320 177.300 -0.306 0.000 1.218 95 P CA -0.234 62.768 63.100 -0.163 0.000 0.780 95 P CB 0.782 32.419 31.700 -0.104 0.000 0.901 96 D N 0.501 120.819 120.400 -0.136 0.000 2.234 96 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 96 D C 0.482 176.729 176.300 -0.089 0.000 0.962 96 D CA 1.410 55.346 54.000 -0.106 0.000 0.855 96 D CB -0.116 40.656 40.800 -0.047 0.000 0.951 96 D HN 0.564 nan 8.370 nan 0.000 0.500 97 N N -1.773 116.881 118.700 -0.076 0.000 3.020 97 N HA 0.088 4.828 4.740 -0.000 0.000 0.248 97 N C 0.279 175.765 175.510 -0.039 0.000 1.480 97 N CA -0.601 52.420 53.050 -0.048 0.000 0.874 97 N CB 0.886 39.356 38.487 -0.028 0.000 1.433 97 N HN -0.437 nan 8.380 nan 0.000 0.530 98 Q N -0.089 119.697 119.800 -0.023 0.000 2.124 98 Q HA -0.108 4.231 4.340 -0.000 0.000 0.202 98 Q C 0.655 176.648 176.000 -0.011 0.000 0.977 98 Q CA 1.799 57.593 55.803 -0.015 0.000 0.850 98 Q CB -0.311 28.423 28.738 -0.007 0.000 0.901 98 Q HN 0.667 nan 8.270 nan 0.000 0.429 99 E N 0.955 121.148 120.200 -0.011 0.000 2.051 99 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 99 E C 1.658 178.260 176.600 0.004 0.000 0.991 99 E CA 1.256 57.651 56.400 -0.007 0.000 0.799 99 E CB -0.213 29.476 29.700 -0.019 0.000 0.748 99 E HN 0.310 nan 8.360 nan 0.000 0.449 100 D N -0.083 120.318 120.400 0.003 0.000 2.144 100 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 100 D C 1.779 178.091 176.300 0.020 0.000 0.978 100 D CA 1.326 55.344 54.000 0.030 0.000 0.833 100 D CB -0.311 40.506 40.800 0.029 0.000 0.961 100 D HN 0.200 nan 8.370 nan 0.000 0.470 101 A N 1.025 123.835 122.820 -0.016 0.000 1.933 101 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 101 A C 2.118 179.675 177.584 -0.044 0.000 1.175 101 A CA 1.442 53.451 52.037 -0.046 0.000 0.628 101 A CB -0.342 18.634 19.000 -0.039 0.000 0.814 101 A HN 0.078 nan 8.150 nan 0.000 0.444 102 E N 0.405 120.606 120.200 0.002 0.000 2.072 102 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 102 E C 2.206 178.889 176.600 0.139 0.000 0.982 102 E CA 1.175 57.598 56.400 0.039 0.000 0.803 102 E CB -0.364 29.367 29.700 0.052 0.000 0.755 102 E HN 0.439 nan 8.360 nan 0.000 0.453 103 A N 1.997 124.902 122.820 0.142 0.000 1.908 103 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 103 A C 2.341 180.124 177.584 0.331 0.000 1.181 103 A CA 1.821 54.011 52.037 0.257 0.000 0.627 103 A CB -1.016 18.099 19.000 0.193 0.000 0.818 103 A HN 0.489 nan 8.150 nan 0.000 0.445 104 I N -1.534 119.065 120.570 0.049 0.000 2.916 104 I HA -0.104 4.066 4.170 -0.000 0.000 0.267 104 I C 1.981 177.845 176.117 -0.421 0.000 1.263 104 I CA 1.682 62.780 61.300 -0.336 0.000 1.471 104 I CB -1.018 36.584 38.000 -0.664 0.000 1.089 104 I HN 0.315 nan 8.210 nan 0.000 0.468 105 T N -2.505 111.923 114.554 -0.210 0.000 3.072 105 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 105 T C 1.500 176.063 174.700 -0.228 0.000 1.127 105 T CA 0.906 62.856 62.100 -0.251 0.000 1.107 105 T CB -0.773 67.958 68.868 -0.228 0.000 0.910 105 T HN 0.551 nan 8.240 nan 0.000 0.513 106 H N 0.124 119.169 119.070 -0.041 0.000 2.539 106 H HA 0.394 4.950 4.556 -0.000 0.000 0.269 106 H C 0.324 175.697 175.328 0.074 0.000 0.980 106 H CA -0.032 56.056 56.048 0.067 0.000 1.152 106 H CB 0.335 30.227 29.762 0.217 0.000 1.407 106 H HN 0.369 nan 8.280 nan 0.000 0.564 107 L N 0.705 121.912 121.223 -0.027 0.000 2.322 107 L HA 0.142 4.481 4.340 -0.000 0.000 0.279 107 L C -0.069 176.754 176.870 -0.078 0.000 1.036 107 L CA -0.820 53.877 54.840 -0.238 0.000 0.807 107 L CB 0.917 42.650 42.059 -0.544 0.000 1.226 107 L HN 0.030 nan 8.230 nan 0.000 0.433 108 F N 0.307 120.340 119.950 0.138 0.000 2.970 108 F HA -0.254 4.273 4.527 -0.000 0.000 0.251 108 F C 1.836 177.660 175.800 0.041 0.000 0.993 108 F CA 0.945 58.991 58.000 0.076 0.000 0.869 108 F CB -2.430 36.596 39.000 0.044 0.000 0.762 108 F HN 0.705 nan 8.300 nan 0.000 0.817 109 T N -3.209 111.423 114.554 0.131 0.000 2.977 109 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 109 T C 1.400 176.119 174.700 0.031 0.000 1.105 109 T CA 1.380 63.508 62.100 0.046 0.000 1.116 109 T CB -0.149 68.717 68.868 -0.004 0.000 0.878 109 T HN 0.637 nan 8.240 nan 0.000 0.509 110 D N 0.607 121.040 120.400 0.055 0.000 2.349 110 D HA 0.089 4.729 4.640 -0.000 0.000 0.214 110 D C 0.739 177.041 176.300 0.004 0.000 1.063 110 D CA -0.336 53.677 54.000 0.022 0.000 0.847 110 D CB -0.363 40.454 40.800 0.028 0.000 0.933 110 D HN 0.374 nan 8.370 nan 0.000 0.513 111 V N 1.703 121.624 119.914 0.012 0.000 2.673 111 V HA -0.095 4.024 4.120 -0.000 0.000 0.303 111 V C 1.340 177.382 176.094 -0.087 0.000 1.046 111 V CA 0.170 62.440 62.300 -0.050 0.000 1.126 111 V CB 1.410 33.183 31.823 -0.083 0.000 0.934 111 V HN 0.046 nan 8.190 nan 0.000 0.487 112 Q N 3.699 123.438 119.800 -0.102 0.000 2.172 112 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 112 Q C 0.123 176.019 176.000 -0.173 0.000 0.964 112 Q CA 1.111 56.848 55.803 -0.110 0.000 0.855 112 Q CB -0.066 28.622 28.738 -0.084 0.000 0.918 112 Q HN 0.768 nan 8.270 nan 0.000 0.444 113 N N 1.088 119.643 118.700 -0.243 0.000 2.491 113 N HA 0.282 5.022 4.740 -0.000 0.000 0.274 113 N C -0.889 174.231 175.510 -0.649 0.000 1.023 113 N CA -0.171 52.613 53.050 -0.443 0.000 0.902 113 N CB 1.634 39.920 38.487 -0.335 0.000 1.267 113 N HN -0.018 nan 8.380 nan 0.000 0.503 114 R N 2.000 122.087 120.500 -0.689 0.000 2.338 114 R HA 0.454 4.794 4.340 -0.000 0.000 0.317 114 R C -1.035 174.829 176.300 -0.727 0.000 0.968 114 R CA -0.526 55.259 56.100 -0.525 0.000 0.849 114 R CB 1.144 31.326 30.300 -0.198 0.000 1.128 114 R HN 0.464 nan 8.270 nan 0.000 0.448 115 Y N -0.010 120.095 120.300 -0.325 0.000 2.477 115 Y HA 0.339 4.889 4.550 -0.000 0.000 0.347 115 Y C 0.094 175.870 175.900 -0.206 0.000 0.981 115 Y CA -0.834 57.092 58.100 -0.291 0.000 1.033 115 Y CB 2.641 40.827 38.460 -0.457 0.000 1.245 115 Y HN 0.386 nan 8.280 nan 0.000 0.455 116 T N 4.169 118.759 114.554 0.059 0.000 2.786 116 T HA 0.448 4.797 4.350 -0.000 0.000 0.283 116 T C -0.623 174.100 174.700 0.039 0.000 0.992 116 T CA -0.657 61.474 62.100 0.051 0.000 0.954 116 T CB 0.031 68.969 68.868 0.116 0.000 0.934 116 T HN 0.188 nan 8.240 nan 0.000 0.440 117 F N 1.583 121.545 119.950 0.020 0.000 2.496 117 F HA 0.365 4.892 4.527 -0.000 0.000 0.344 117 F C 1.540 177.245 175.800 -0.159 0.000 1.155 117 F CA -0.976 56.888 58.000 -0.227 0.000 1.302 117 F CB 0.386 38.808 39.000 -0.963 0.000 1.159 117 F HN 0.676 nan 8.300 nan 0.000 0.595 118 A N 2.835 125.728 122.820 0.122 0.000 2.208 118 A HA 0.138 4.458 4.320 -0.000 0.000 0.209 118 A C 0.184 177.786 177.584 0.030 0.000 1.161 118 A CA 0.189 52.227 52.037 0.002 0.000 0.782 118 A CB -1.108 17.945 19.000 0.088 0.000 0.816 118 A HN 0.539 nan 8.150 nan 0.000 0.477 119 F N -2.600 117.480 119.950 0.217 0.000 2.507 119 F HA 0.785 5.312 4.527 -0.000 0.000 0.327 119 F C 0.542 176.537 175.800 0.324 0.000 1.068 119 F CA -1.341 56.776 58.000 0.196 0.000 0.965 119 F CB 0.400 39.470 39.000 0.116 0.000 1.192 119 F HN -0.009 nan 8.300 nan 0.000 0.476 120 G N -0.308 108.734 108.800 0.402 0.000 2.547 120 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 120 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 120 G C 0.492 175.388 174.900 -0.008 0.000 1.211 120 G CA -0.653 44.583 45.100 0.228 0.000 0.950 120 G HN 1.153 nan 8.290 nan 0.000 0.504 121 G N -1.049 107.459 108.800 -0.488 0.000 3.284 121 G HA2 0.122 4.082 3.960 -0.000 0.000 0.236 121 G HA3 0.122 4.082 3.960 -0.000 0.000 0.236 121 G C 0.546 175.177 174.900 -0.449 0.000 1.158 121 G CA -0.242 44.153 45.100 -1.176 0.000 0.774 121 G HN 0.822 nan 8.290 nan 0.000 0.545 122 N N -1.170 117.373 118.700 -0.260 0.000 2.482 122 N HA 0.120 4.859 4.740 -0.000 0.000 0.260 122 N C 0.685 176.133 175.510 -0.103 0.000 1.236 122 N CA -0.577 52.332 53.050 -0.235 0.000 0.938 122 N CB 0.736 39.135 38.487 -0.147 0.000 1.128 122 N HN 0.019 nan 8.380 nan 0.000 0.448 123 Y N 0.063 120.386 120.300 0.038 0.000 2.165 123 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 123 Y C 1.608 177.521 175.900 0.021 0.000 1.155 123 Y CA 1.338 59.464 58.100 0.044 0.000 1.164 123 Y CB -0.557 37.938 38.460 0.058 0.000 0.978 123 Y HN 0.597 nan 8.280 nan 0.000 0.513 124 D N -0.380 120.123 120.400 0.171 0.000 2.106 124 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 124 D C 2.330 178.671 176.300 0.068 0.000 0.997 124 D CA 1.594 55.653 54.000 0.099 0.000 0.834 124 D CB -0.283 40.559 40.800 0.070 0.000 0.956 124 D HN 0.109 nan 8.370 nan 0.000 0.448 125 R N 0.552 121.086 120.500 0.056 0.000 2.066 125 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 125 R C 2.380 178.682 176.300 0.004 0.000 1.131 125 R CA 0.896 57.019 56.100 0.038 0.000 0.955 125 R CB -0.743 29.602 30.300 0.075 0.000 0.851 125 R HN 0.193 nan 8.270 nan 0.000 0.432 126 L N 0.158 121.402 121.223 0.035 0.000 2.083 126 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 126 L C 2.257 179.146 176.870 0.032 0.000 1.083 126 L CA 1.680 56.542 54.840 0.038 0.000 0.752 126 L CB -0.483 41.653 42.059 0.127 0.000 0.899 126 L HN 0.334 nan 8.230 nan 0.000 0.433 127 E N -0.242 119.995 120.200 0.062 0.000 2.077 127 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 127 E C 2.257 178.857 176.600 -0.001 0.000 0.989 127 E CA 1.022 57.443 56.400 0.035 0.000 0.800 127 E CB -0.032 29.695 29.700 0.045 0.000 0.746 127 E HN 0.547 nan 8.360 nan 0.000 0.452 128 Q N 0.350 120.146 119.800 -0.008 0.000 2.050 128 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 128 Q C 2.335 178.301 176.000 -0.057 0.000 0.980 128 Q CA 1.103 56.891 55.803 -0.025 0.000 0.840 128 Q CB -0.094 28.632 28.738 -0.020 0.000 0.898 128 Q HN 0.315 nan 8.270 nan 0.000 0.424 129 L N -0.122 121.039 121.223 -0.102 0.000 2.141 129 L HA -0.094 4.245 4.340 -0.000 0.000 0.209 129 L C 2.382 179.184 176.870 -0.112 0.000 1.094 129 L CA 0.757 55.502 54.840 -0.159 0.000 0.763 129 L CB -0.458 41.406 42.059 -0.326 0.000 0.908 129 L HN 0.191 nan 8.230 nan 0.000 0.437 130 A N -0.346 122.429 122.820 -0.074 0.000 2.016 130 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 130 A C 1.880 179.441 177.584 -0.038 0.000 1.162 130 A CA 1.007 53.014 52.037 -0.050 0.000 0.662 130 A CB -0.487 18.500 19.000 -0.022 0.000 0.812 130 A HN 0.515 nan 8.150 nan 0.000 0.450 131 G N -1.399 107.381 108.800 -0.033 0.000 2.136 131 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 131 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 131 G C -0.200 174.689 174.900 -0.018 0.000 0.989 131 G CA 0.287 45.373 45.100 -0.025 0.000 0.682 131 G HN 0.563 nan 8.290 nan 0.000 0.522 132 N N -0.889 117.801 118.700 -0.016 0.000 2.405 132 N HA 0.513 5.253 4.740 -0.000 0.000 0.274 132 N C -0.113 175.390 175.510 -0.011 0.000 1.170 132 N CA -0.649 52.392 53.050 -0.014 0.000 0.848 132 N CB 1.694 40.172 38.487 -0.016 0.000 1.629 132 N HN 0.129 nan 8.380 nan 0.000 0.481 133 L N 1.390 122.603 121.223 -0.016 0.000 2.439 133 L HA 0.416 4.756 4.340 -0.000 0.000 0.259 133 L C 2.074 178.919 176.870 -0.041 0.000 1.129 133 L CA -0.546 54.280 54.840 -0.023 0.000 0.803 133 L CB 0.919 42.964 42.059 -0.024 0.000 1.161 133 L HN 0.422 nan 8.230 nan 0.000 0.462 134 R N 0.616 121.071 120.500 -0.075 0.000 2.117 134 R HA -0.197 4.143 4.340 -0.000 0.000 0.243 134 R C 1.865 178.116 176.300 -0.081 0.000 1.143 134 R CA 1.922 57.955 56.100 -0.112 0.000 0.968 134 R CB -0.188 29.974 30.300 -0.230 0.000 0.863 134 R HN 0.735 nan 8.270 nan 0.000 0.444 135 E N 0.096 120.255 120.200 -0.067 0.000 2.401 135 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 135 E C 0.190 176.768 176.600 -0.037 0.000 1.023 135 E CA 1.104 57.474 56.400 -0.049 0.000 0.859 135 E CB 0.142 29.818 29.700 -0.040 0.000 0.780 135 E HN 0.254 nan 8.360 nan 0.000 0.523 136 D N 0.505 120.884 120.400 -0.034 0.000 2.479 136 D HA 0.273 4.913 4.640 -0.000 0.000 0.218 136 D C -0.227 176.058 176.300 -0.024 0.000 1.177 136 D CA -0.061 53.923 54.000 -0.026 0.000 0.830 136 D CB 0.614 41.401 40.800 -0.021 0.000 1.014 136 D HN 0.213 nan 8.370 nan 0.000 0.503 137 I N 1.647 122.200 120.570 -0.028 0.000 2.355 137 I HA 0.137 4.306 4.170 -0.000 0.000 0.288 137 I C 0.329 176.432 176.117 -0.023 0.000 0.999 137 I CA -0.625 60.661 61.300 -0.022 0.000 1.163 137 I CB 1.662 39.651 38.000 -0.019 0.000 1.316 137 I HN -0.346 nan 8.210 nan 0.000 0.454 138 E N 6.461 126.650 120.200 -0.018 0.000 2.392 138 E HA 0.346 4.696 4.350 -0.000 0.000 0.264 138 E C -0.849 175.742 176.600 -0.015 0.000 1.024 138 E CA -0.055 56.334 56.400 -0.018 0.000 0.903 138 E CB 1.090 30.780 29.700 -0.015 0.000 0.963 138 E HN 0.427 nan 8.360 nan 0.000 0.432 139 L N 1.241 122.453 121.223 -0.019 0.000 2.319 139 L HA 0.793 5.133 4.340 -0.000 0.000 0.267 139 L C 0.434 177.287 176.870 -0.029 0.000 1.011 139 L CA -0.618 54.211 54.840 -0.019 0.000 0.818 139 L CB 2.010 44.056 42.059 -0.022 0.000 1.316 139 L HN 0.804 nan 8.230 nan 0.000 0.432 140 G N 0.314 109.092 108.800 -0.037 0.000 2.369 140 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.295 140 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.295 140 G C -0.300 174.577 174.900 -0.038 0.000 1.298 140 G CA -0.247 44.821 45.100 -0.055 0.000 0.940 140 G HN 0.630 nan 8.290 nan 0.000 0.536 141 N N -0.422 118.254 118.700 -0.040 0.000 2.244 141 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 141 N C 2.280 177.794 175.510 0.007 0.000 1.016 141 N CA 1.998 55.048 53.050 -0.000 0.000 0.866 141 N CB -0.232 38.253 38.487 -0.004 0.000 0.980 141 N HN 0.698 nan 8.380 nan 0.000 0.430 142 G N 1.465 110.261 108.800 -0.006 0.000 2.433 142 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 142 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 142 G C -0.841 174.061 174.900 0.004 0.000 1.186 142 G CA 0.361 45.459 45.100 -0.003 0.000 0.779 142 G HN 0.364 nan 8.290 nan 0.000 0.543 143 P HA -0.060 nan 4.420 nan 0.000 0.216 143 P C 1.980 179.288 177.300 0.014 0.000 1.150 143 P CA 0.466 63.568 63.100 0.004 0.000 0.837 143 P CB -0.029 31.671 31.700 -0.000 0.000 0.786 144 L N 0.248 121.488 121.223 0.030 0.000 2.056 144 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 144 L C 2.291 179.186 176.870 0.042 0.000 1.078 144 L CA 1.962 56.835 54.840 0.056 0.000 0.749 144 L CB -1.386 40.738 42.059 0.109 0.000 0.901 144 L HN -0.131 nan 8.230 nan 0.000 0.433 145 E N 0.081 120.301 120.200 0.032 0.000 2.058 145 E HA -0.270 4.079 4.350 -0.000 0.000 0.194 145 E C 1.997 178.605 176.600 0.013 0.000 0.997 145 E CA 2.075 58.485 56.400 0.017 0.000 0.801 145 E CB -0.236 29.474 29.700 0.017 0.000 0.746 145 E HN 0.631 nan 8.360 nan 0.000 0.450 146 E N -0.162 120.046 120.200 0.014 0.000 2.072 146 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 146 E C 2.079 178.680 176.600 0.002 0.000 0.985 146 E CA 0.984 57.393 56.400 0.014 0.000 0.801 146 E CB -0.247 29.457 29.700 0.008 0.000 0.750 146 E HN 0.430 nan 8.360 nan 0.000 0.452 147 A N 1.096 123.909 122.820 -0.012 0.000 1.933 147 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 147 A C 2.170 179.715 177.584 -0.065 0.000 1.175 147 A CA 1.070 53.078 52.037 -0.048 0.000 0.628 147 A CB -0.571 18.410 19.000 -0.032 0.000 0.814 147 A HN 0.145 nan 8.150 nan 0.000 0.444 148 I N -0.392 120.160 120.570 -0.030 0.000 2.226 148 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 148 I C 2.668 178.766 176.117 -0.032 0.000 1.100 148 I CA 1.469 62.750 61.300 -0.032 0.000 1.374 148 I CB -0.281 37.708 38.000 -0.018 0.000 1.057 148 I HN 0.223 nan 8.210 nan 0.000 0.413 149 S N 0.621 116.310 115.700 -0.018 0.000 2.368 149 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 149 S C 2.255 176.925 174.600 0.116 0.000 1.030 149 S CA 1.269 59.474 58.200 0.008 0.000 0.999 149 S CB -0.319 62.952 63.200 0.117 0.000 0.844 149 S HN 0.537 nan 8.310 nan 0.000 0.459 150 A N 1.259 124.126 122.820 0.079 0.000 1.877 150 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 150 A C 2.051 179.637 177.584 0.003 0.000 1.186 150 A CA 1.270 53.347 52.037 0.065 0.000 0.620 150 A CB -0.699 18.275 19.000 -0.043 0.000 0.822 150 A HN 0.380 nan 8.150 nan 0.000 0.443 151 L N -2.013 119.129 121.223 -0.135 0.000 2.046 151 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 151 L C 2.396 179.317 176.870 0.085 0.000 1.077 151 L CA 1.929 56.622 54.840 -0.245 0.000 0.747 151 L CB -1.030 40.693 42.059 -0.561 0.000 0.896 151 L HN 0.588 nan 8.230 nan 0.000 0.432 152 Y N -1.188 119.071 120.300 -0.069 0.000 2.181 152 Y HA -0.305 4.245 4.550 -0.000 0.000 0.288 152 Y C 1.968 177.799 175.900 -0.114 0.000 1.146 152 Y CA 1.649 59.676 58.100 -0.122 0.000 1.164 152 Y CB -0.281 37.959 38.460 -0.367 0.000 0.982 152 Y HN 0.182 nan 8.280 nan 0.000 0.515 153 Y N -1.353 119.107 120.300 0.266 0.000 2.529 153 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 153 Y C 1.903 177.858 175.900 0.092 0.000 1.177 153 Y CA 0.062 58.262 58.100 0.166 0.000 1.305 153 Y CB -1.180 37.376 38.460 0.159 0.000 1.047 153 Y HN 0.320 nan 8.280 nan 0.000 0.522 154 Y N 0.873 121.221 120.300 0.080 0.000 2.145 154 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 154 Y C 2.697 178.595 175.900 -0.004 0.000 1.145 154 Y CA 1.762 59.858 58.100 -0.005 0.000 1.148 154 Y CB -0.188 38.206 38.460 -0.111 0.000 0.981 154 Y HN 0.192 nan 8.280 nan 0.000 0.507 155 S N -1.321 114.362 115.700 -0.027 0.000 2.440 155 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 155 S C 1.603 176.155 174.600 -0.080 0.000 1.010 155 S CA 1.471 59.652 58.200 -0.032 0.000 0.972 155 S CB -1.199 62.073 63.200 0.120 0.000 0.774 155 S HN 0.625 nan 8.310 nan 0.000 0.501 156 T N -3.312 111.221 114.554 -0.035 0.000 3.086 156 T HA 0.550 4.900 4.350 -0.000 0.000 0.250 156 T C 1.494 176.168 174.700 -0.042 0.000 1.074 156 T CA 0.425 62.519 62.100 -0.010 0.000 0.988 156 T CB -0.004 68.905 68.868 0.068 0.000 0.988 156 T HN 1.169 nan 8.240 nan 0.000 0.530 157 G N 0.461 109.197 108.800 -0.108 0.000 2.157 157 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.248 157 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.248 157 G C 0.999 175.869 174.900 -0.050 0.000 0.979 157 G CA -0.033 45.001 45.100 -0.110 0.000 0.650 157 G HN 0.883 nan 8.290 nan 0.000 0.529 158 G N -0.818 107.981 108.800 -0.002 0.000 2.572 158 G HA2 0.345 4.304 3.960 -0.000 0.000 0.216 158 G HA3 0.345 4.304 3.960 -0.000 0.000 0.216 158 G C 0.591 175.513 174.900 0.037 0.000 1.133 158 G CA 1.521 46.617 45.100 -0.007 0.000 0.791 158 G HN 0.742 nan 8.290 nan 0.000 0.538 159 T N 1.802 116.416 114.554 0.099 0.000 2.786 159 T HA 0.424 4.774 4.350 -0.000 0.000 0.283 159 T C -0.515 174.282 174.700 0.161 0.000 0.992 159 T CA -0.599 61.588 62.100 0.145 0.000 0.954 159 T CB 2.026 71.033 68.868 0.233 0.000 0.934 159 T HN -0.030 nan 8.240 nan 0.000 0.440 160 Q N 2.013 121.865 119.800 0.086 0.000 2.354 160 Q HA 0.222 4.561 4.340 -0.000 0.000 0.244 160 Q C 1.285 177.335 176.000 0.083 0.000 0.969 160 Q CA -0.613 55.235 55.803 0.076 0.000 0.885 160 Q CB 0.814 29.567 28.738 0.025 0.000 1.241 160 Q HN 0.544 nan 8.270 nan 0.000 0.461 161 L N 4.113 125.388 121.223 0.086 0.000 2.013 161 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 161 L C -0.988 175.828 176.870 -0.089 0.000 1.073 161 L CA 2.236 57.080 54.840 0.007 0.000 0.753 161 L CB -1.520 40.537 42.059 -0.003 0.000 0.890 161 L HN 0.523 nan 8.230 nan 0.000 0.432 162 P HA -0.119 nan 4.420 nan 0.000 0.215 162 P C 1.589 178.841 177.300 -0.080 0.000 1.153 162 P CA 1.941 64.996 63.100 -0.074 0.000 0.853 162 P CB -0.149 31.523 31.700 -0.047 0.000 0.788 163 T N -0.392 114.121 114.554 -0.068 0.000 2.821 163 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 163 T C 1.657 176.263 174.700 -0.157 0.000 1.046 163 T CA 0.754 62.807 62.100 -0.079 0.000 1.139 163 T CB -0.814 68.028 68.868 -0.043 0.000 0.871 163 T HN -0.010 nan 8.240 nan 0.000 0.454 164 L N 1.593 122.687 121.223 -0.216 0.000 2.017 164 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 164 L C 2.625 179.191 176.870 -0.506 0.000 1.073 164 L CA 1.947 56.505 54.840 -0.470 0.000 0.745 164 L CB -1.023 40.688 42.059 -0.580 0.000 0.894 164 L HN 0.208 nan 8.230 nan 0.000 0.432 165 A N -0.434 122.251 122.820 -0.225 0.000 1.902 165 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 165 A C 2.552 180.150 177.584 0.024 0.000 1.181 165 A CA 1.874 53.909 52.037 -0.003 0.000 0.623 165 A CB -0.713 18.247 19.000 -0.066 0.000 0.818 165 A HN 0.518 nan 8.150 nan 0.000 0.443 166 R N -0.212 120.259 120.500 -0.048 0.000 2.081 166 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 166 R C 2.272 178.560 176.300 -0.020 0.000 1.131 166 R CA 1.820 57.909 56.100 -0.019 0.000 0.960 166 R CB -0.299 29.978 30.300 -0.039 0.000 0.856 166 R HN 0.497 nan 8.270 nan 0.000 0.436 167 S N 0.201 115.831 115.700 -0.116 0.000 2.383 167 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 167 S C 1.507 176.078 174.600 -0.049 0.000 1.026 167 S CA 1.055 59.170 58.200 -0.141 0.000 0.981 167 S CB -0.251 62.780 63.200 -0.282 0.000 0.818 167 S HN 0.238 nan 8.310 nan 0.000 0.472 168 F N 1.646 121.598 119.950 0.004 0.000 2.146 168 F HA 0.056 4.582 4.527 -0.000 0.000 0.298 168 F C 2.034 177.887 175.800 0.088 0.000 1.096 168 F CA -0.002 58.041 58.000 0.071 0.000 1.275 168 F CB -0.851 38.272 39.000 0.206 0.000 1.008 168 F HN 0.151 nan 8.300 nan 0.000 0.480 169 I N -0.391 120.354 120.570 0.292 0.000 2.264 169 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 169 I C 2.318 178.542 176.117 0.179 0.000 1.111 169 I CA 1.360 62.813 61.300 0.257 0.000 1.382 169 I CB -0.439 37.668 38.000 0.179 0.000 1.060 169 I HN 0.081 nan 8.210 nan 0.000 0.418 170 I N -0.167 120.473 120.570 0.116 0.000 2.163 170 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 170 I C 2.688 178.867 176.117 0.103 0.000 1.081 170 I CA 1.206 62.554 61.300 0.080 0.000 1.353 170 I CB -0.410 37.616 38.000 0.043 0.000 1.054 170 I HN 0.331 nan 8.210 nan 0.000 0.407 171 C N 0.837 120.208 119.300 0.119 0.000 2.432 171 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 171 C C 2.749 177.806 174.990 0.111 0.000 1.249 171 C CA 0.635 59.731 59.018 0.129 0.000 1.725 171 C CB -0.848 26.980 27.740 0.146 0.000 2.028 171 C HN 0.425 nan 8.230 nan 0.000 0.477 172 I N 0.457 121.083 120.570 0.094 0.000 2.208 172 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 172 I C 2.707 178.862 176.117 0.062 0.000 1.097 172 I CA 1.686 62.974 61.300 -0.020 0.000 1.363 172 I CB -0.602 37.323 38.000 -0.125 0.000 1.051 172 I HN 0.500 nan 8.210 nan 0.000 0.413 173 Q N 0.007 119.896 119.800 0.147 0.000 2.083 173 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 173 Q C 2.240 178.305 176.000 0.109 0.000 0.969 173 Q CA 1.316 57.201 55.803 0.138 0.000 0.838 173 Q CB -0.068 28.727 28.738 0.095 0.000 0.900 173 Q HN 0.532 nan 8.270 nan 0.000 0.436 174 M N -0.520 119.148 119.600 0.113 0.000 2.562 174 M HA -0.005 4.475 4.480 -0.000 0.000 0.257 174 M C 1.383 177.802 176.300 0.199 0.000 1.099 174 M CA 0.986 56.379 55.300 0.154 0.000 1.099 174 M CB 0.267 32.949 32.600 0.137 0.000 1.427 174 M HN 0.217 nan 8.290 nan 0.000 0.489 175 I N -2.113 118.530 120.570 0.121 0.000 3.534 175 I HA -0.017 4.153 4.170 -0.000 0.000 0.251 175 I C 2.160 178.246 176.117 -0.052 0.000 1.136 175 I CA 0.236 61.567 61.300 0.051 0.000 1.475 175 I CB -0.150 37.930 38.000 0.133 0.000 1.526 175 I HN -0.024 nan 8.210 nan 0.000 0.454 176 S N 0.898 116.566 115.700 -0.054 0.000 2.348 176 S HA -0.132 4.338 4.470 -0.000 0.000 0.221 176 S C 1.809 176.350 174.600 -0.097 0.000 1.033 176 S CA 1.314 59.449 58.200 -0.109 0.000 1.010 176 S CB -0.238 62.853 63.200 -0.180 0.000 0.891 176 S HN 0.341 nan 8.310 nan 0.000 0.442 177 E N 1.615 121.818 120.200 0.003 0.000 2.150 177 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 177 E C 2.284 178.966 176.600 0.137 0.000 0.985 177 E CA 0.982 57.442 56.400 0.099 0.000 0.814 177 E CB -0.482 29.330 29.700 0.188 0.000 0.752 177 E HN 0.494 nan 8.360 nan 0.000 0.466 178 A N 1.553 124.421 122.820 0.081 0.000 1.930 178 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 178 A C 2.420 179.993 177.584 -0.017 0.000 1.175 178 A CA 1.803 53.887 52.037 0.077 0.000 0.627 178 A CB -0.451 18.607 19.000 0.096 0.000 0.815 178 A HN 0.261 nan 8.150 nan 0.000 0.443 179 A N -0.168 122.587 122.820 -0.108 0.000 1.930 179 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 179 A C 2.226 179.731 177.584 -0.132 0.000 1.175 179 A CA 1.429 53.372 52.037 -0.157 0.000 0.627 179 A CB -0.394 18.492 19.000 -0.190 0.000 0.815 179 A HN 0.543 nan 8.150 nan 0.000 0.443 180 R N -2.163 118.220 120.500 -0.196 0.000 2.115 180 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 180 R C -0.676 175.377 176.300 -0.412 0.000 1.100 180 R CA 0.659 56.523 56.100 -0.393 0.000 0.980 180 R CB -0.059 29.705 30.300 -0.893 0.000 0.875 180 R HN 0.473 nan 8.270 nan 0.000 0.445 181 F N -0.236 119.727 119.950 0.022 0.000 2.536 181 F HA 0.220 4.747 4.527 -0.000 0.000 0.322 181 F C 0.682 176.536 175.800 0.091 0.000 1.144 181 F CA -0.936 57.123 58.000 0.097 0.000 0.924 181 F CB 2.072 41.152 39.000 0.133 0.000 1.181 181 F HN -0.315 nan 8.300 nan 0.000 0.438 182 Q N 1.322 121.280 119.800 0.263 0.000 2.181 182 Q HA -0.217 4.122 4.340 -0.000 0.000 0.205 182 Q C 1.726 177.847 176.000 0.202 0.000 0.980 182 Q CA 1.594 57.502 55.803 0.175 0.000 0.862 182 Q CB -0.298 28.522 28.738 0.138 0.000 0.905 182 Q HN 0.796 nan 8.270 nan 0.000 0.429 183 Y N 0.406 120.794 120.300 0.147 0.000 2.181 183 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 183 Y C 1.646 177.578 175.900 0.053 0.000 1.146 183 Y CA 1.465 59.607 58.100 0.071 0.000 1.164 183 Y CB 0.048 38.521 38.460 0.022 0.000 0.982 183 Y HN 0.063 nan 8.280 nan 0.000 0.515 184 I N -0.042 120.659 120.570 0.219 0.000 2.439 184 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 184 I C 2.444 178.609 176.117 0.080 0.000 1.139 184 I CA 1.431 62.795 61.300 0.106 0.000 1.438 184 I CB -0.438 37.660 38.000 0.164 0.000 1.085 184 I HN 0.331 nan 8.210 nan 0.000 0.427 185 E N 1.569 121.844 120.200 0.125 0.000 2.077 185 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 185 E C 2.271 178.949 176.600 0.130 0.000 0.989 185 E CA 1.499 57.998 56.400 0.166 0.000 0.800 185 E CB -0.199 29.553 29.700 0.088 0.000 0.746 185 E HN 0.479 nan 8.360 nan 0.000 0.452 186 G N 0.976 109.785 108.800 0.015 0.000 2.422 186 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 186 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 186 G C 1.461 176.293 174.900 -0.112 0.000 1.146 186 G CA 0.590 45.657 45.100 -0.055 0.000 0.769 186 G HN 0.211 nan 8.290 nan 0.000 0.547 187 E N 0.087 120.180 120.200 -0.179 0.000 2.110 187 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 187 E C 2.609 179.145 176.600 -0.107 0.000 0.988 187 E CA 0.767 57.065 56.400 -0.171 0.000 0.804 187 E CB -0.199 29.394 29.700 -0.179 0.000 0.745 187 E HN 0.326 nan 8.360 nan 0.000 0.458 188 M N -0.098 119.446 119.600 -0.093 0.000 2.288 188 M HA -0.011 4.469 4.480 -0.000 0.000 0.266 188 M C 2.085 178.216 176.300 -0.281 0.000 1.072 188 M CA 0.991 56.162 55.300 -0.216 0.000 1.132 188 M CB -0.778 31.632 32.600 -0.316 0.000 1.386 188 M HN 0.013 nan 8.290 nan 0.000 0.432 189 R N -0.405 120.019 120.500 -0.127 0.000 2.081 189 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 189 R C 2.206 178.444 176.300 -0.102 0.000 1.131 189 R CA 1.876 57.936 56.100 -0.066 0.000 0.960 189 R CB -0.750 29.580 30.300 0.050 0.000 0.856 189 R HN 0.347 nan 8.270 nan 0.000 0.436 190 T N 0.628 115.141 114.554 -0.068 0.000 2.746 190 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 190 T C 1.797 176.503 174.700 0.009 0.000 1.039 190 T CA 1.275 63.370 62.100 -0.008 0.000 1.142 190 T CB -0.137 68.764 68.868 0.054 0.000 0.866 190 T HN 0.284 nan 8.240 nan 0.000 0.444 191 R N 0.246 120.727 120.500 -0.032 0.000 2.096 191 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 191 R C 2.404 178.668 176.300 -0.061 0.000 1.127 191 R CA 1.163 57.249 56.100 -0.023 0.000 0.968 191 R CB -0.429 29.833 30.300 -0.063 0.000 0.861 191 R HN 0.414 nan 8.270 nan 0.000 0.440 192 I N -0.002 120.490 120.570 -0.130 0.000 2.233 192 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 192 I C 2.688 178.710 176.117 -0.158 0.000 1.093 192 I CA 0.997 62.221 61.300 -0.127 0.000 1.380 192 I CB -0.264 37.652 38.000 -0.140 0.000 1.067 192 I HN 0.130 nan 8.210 nan 0.000 0.413 193 R N 0.605 120.943 120.500 -0.269 0.000 2.127 193 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 193 R C 1.200 177.120 176.300 -0.635 0.000 1.134 193 R CA 1.848 57.646 56.100 -0.503 0.000 0.975 193 R CB -0.046 29.799 30.300 -0.758 0.000 0.865 193 R HN 0.343 nan 8.270 nan 0.000 0.447 194 Y N -0.397 119.886 120.300 -0.029 0.000 2.584 194 Y HA 0.234 4.784 4.550 -0.000 0.000 0.254 194 Y C 0.053 175.935 175.900 -0.030 0.000 1.177 194 Y CA -0.643 57.441 58.100 -0.027 0.000 1.216 194 Y CB -0.039 38.404 38.460 -0.028 0.000 1.172 194 Y HN 0.111 nan 8.280 nan 0.000 0.529 195 N N 1.836 120.555 118.700 0.031 0.000 2.699 195 N HA -0.274 4.466 4.740 -0.000 0.000 0.256 195 N C -0.446 175.082 175.510 0.031 0.000 0.993 195 N CA 0.376 53.433 53.050 0.012 0.000 0.759 195 N CB -0.496 37.992 38.487 0.001 0.000 0.906 195 N HN 0.377 nan 8.380 nan 0.000 0.541 196 R N 1.090 121.615 120.500 0.043 0.000 2.514 196 R HA 0.547 4.887 4.340 -0.000 0.000 0.301 196 R C -0.433 175.870 176.300 0.005 0.000 0.962 196 R CA -0.779 55.341 56.100 0.033 0.000 0.882 196 R CB 0.833 31.168 30.300 0.058 0.000 1.143 196 R HN 0.374 nan 8.270 nan 0.000 0.452 197 R N 1.828 122.326 120.500 -0.003 0.000 2.437 197 R HA 0.699 5.039 4.340 -0.000 0.000 0.310 197 R C -1.382 174.911 176.300 -0.013 0.000 0.955 197 R CA -0.711 55.382 56.100 -0.012 0.000 0.851 197 R CB 1.587 31.880 30.300 -0.012 0.000 1.161 197 R HN 0.785 nan 8.270 nan 0.000 0.446 198 S N 1.301 116.991 115.700 -0.018 0.000 2.547 198 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 198 S C -0.534 174.052 174.600 -0.023 0.000 1.150 198 S CA -0.943 57.246 58.200 -0.019 0.000 0.850 198 S CB 1.582 64.771 63.200 -0.018 0.000 1.118 198 S HN 0.880 nan 8.310 nan 0.000 0.461 199 A N 2.344 125.149 122.820 -0.024 0.000 2.406 199 A HA 0.685 5.005 4.320 -0.000 0.000 0.243 199 A C -2.223 175.342 177.584 -0.031 0.000 1.082 199 A CA -1.281 50.739 52.037 -0.029 0.000 0.786 199 A CB -0.731 18.251 19.000 -0.029 0.000 1.029 199 A HN 0.723 nan 8.150 nan 0.000 0.495 200 P HA 0.186 nan 4.420 nan 0.000 0.276 200 P C -1.004 176.277 177.300 -0.031 0.000 1.230 200 P CA -0.147 62.931 63.100 -0.037 0.000 0.776 200 P CB 0.766 32.435 31.700 -0.053 0.000 0.888 201 D N 3.525 123.916 120.400 -0.016 0.000 2.433 201 D HA 0.186 4.826 4.640 -0.000 0.000 0.255 201 D C -1.889 174.402 176.300 -0.016 0.000 1.226 201 D CA -2.064 51.929 54.000 -0.012 0.000 1.015 201 D CB -0.916 39.885 40.800 0.001 0.000 1.091 201 D HN 0.071 nan 8.370 nan 0.000 0.527 202 P HA -0.187 nan 4.420 nan 0.000 0.217 202 P C 1.379 178.653 177.300 -0.043 0.000 1.148 202 P CA 2.203 65.286 63.100 -0.028 0.000 0.828 202 P CB -0.082 31.607 31.700 -0.019 0.000 0.783 203 S N -1.570 114.110 115.700 -0.033 0.000 2.382 203 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 203 S C 1.953 176.493 174.600 -0.100 0.000 1.027 203 S CA 1.452 59.597 58.200 -0.092 0.000 0.991 203 S CB -1.630 61.540 63.200 -0.050 0.000 0.823 203 S HN -0.028 nan 8.310 nan 0.000 0.469 204 V N 2.247 122.164 119.914 0.005 0.000 2.323 204 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 204 V C 2.602 178.635 176.094 -0.102 0.000 1.041 204 V CA 1.305 63.594 62.300 -0.019 0.000 1.025 204 V CB -0.695 31.136 31.823 0.013 0.000 0.656 204 V HN 0.425 nan 8.190 nan 0.000 0.451 205 I N 1.518 122.038 120.570 -0.083 0.000 2.163 205 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 205 I C 2.841 178.914 176.117 -0.073 0.000 1.085 205 I CA 2.551 63.796 61.300 -0.091 0.000 1.347 205 I CB -1.815 36.138 38.000 -0.077 0.000 1.044 205 I HN 0.558 nan 8.210 nan 0.000 0.408 206 T N -0.644 113.865 114.554 -0.074 0.000 2.867 206 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 206 T C 2.076 176.735 174.700 -0.069 0.000 1.057 206 T CA 0.898 62.967 62.100 -0.053 0.000 1.136 206 T CB -0.704 68.135 68.868 -0.049 0.000 0.874 206 T HN 0.250 nan 8.240 nan 0.000 0.466 207 L N 0.631 121.739 121.223 -0.193 0.000 2.027 207 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 207 L C 3.067 179.837 176.870 -0.165 0.000 1.074 207 L CA 1.728 56.356 54.840 -0.355 0.000 0.745 207 L CB -0.533 41.001 42.059 -0.876 0.000 0.898 207 L HN 0.346 nan 8.230 nan 0.000 0.433 208 E N 0.060 120.197 120.200 -0.105 0.000 2.058 208 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 208 E C 1.824 178.589 176.600 0.275 0.000 0.997 208 E CA 1.330 57.831 56.400 0.169 0.000 0.801 208 E CB -0.162 29.609 29.700 0.118 0.000 0.746 208 E HN 0.457 nan 8.360 nan 0.000 0.450 209 N N 0.105 118.903 118.700 0.163 0.000 2.381 209 N HA -0.042 4.698 4.740 -0.000 0.000 0.182 209 N C 1.169 176.788 175.510 0.182 0.000 1.025 209 N CA 0.731 53.882 53.050 0.169 0.000 0.888 209 N CB 0.149 38.692 38.487 0.093 0.000 0.965 209 N HN -0.038 nan 8.380 nan 0.000 0.438 210 S N -0.799 115.022 115.700 0.203 0.000 2.540 210 S HA 0.047 4.517 4.470 -0.000 0.000 0.218 210 S C 1.155 175.939 174.600 0.306 0.000 0.977 210 S CA -0.698 57.621 58.200 0.198 0.000 0.918 210 S CB 0.198 63.483 63.200 0.141 0.000 0.806 210 S HN 0.446 nan 8.310 nan 0.000 0.496 211 W N 3.231 124.691 121.300 0.267 0.000 2.318 211 W HA -0.157 4.503 4.660 -0.000 0.000 0.313 211 W C 2.122 178.701 176.519 0.099 0.000 1.221 211 W CA 1.762 59.275 57.345 0.280 0.000 1.266 211 W CB -0.922 28.720 29.460 0.304 0.000 1.150 211 W HN 0.295 nan 8.180 nan 0.000 0.496 212 G N 0.190 109.039 108.800 0.082 0.000 2.421 212 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 212 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 212 G C 1.706 176.488 174.900 -0.197 0.000 1.171 212 G CA 0.980 45.974 45.100 -0.176 0.000 0.775 212 G HN 0.101 nan 8.290 nan 0.000 0.543 213 R N 0.043 120.493 120.500 -0.084 0.000 2.092 213 R HA 0.103 4.443 4.340 -0.000 0.000 0.231 213 R C 2.687 178.886 176.300 -0.168 0.000 1.119 213 R CA 0.568 56.603 56.100 -0.109 0.000 0.970 213 R CB -0.888 29.385 30.300 -0.045 0.000 0.864 213 R HN 0.401 nan 8.270 nan 0.000 0.440 214 L N 0.265 121.426 121.223 -0.104 0.000 2.046 214 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 214 L C 2.424 179.163 176.870 -0.219 0.000 1.077 214 L CA 1.213 55.999 54.840 -0.088 0.000 0.747 214 L CB -0.431 41.686 42.059 0.096 0.000 0.896 214 L HN 0.099 nan 8.230 nan 0.000 0.432 215 S N -0.692 114.803 115.700 -0.342 0.000 2.359 215 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 215 S C 2.002 176.407 174.600 -0.326 0.000 1.035 215 S CA 1.959 59.914 58.200 -0.408 0.000 1.018 215 S CB -0.364 62.438 63.200 -0.664 0.000 0.876 215 S HN 0.469 nan 8.310 nan 0.000 0.448 216 T N 2.382 116.748 114.554 -0.313 0.000 2.737 216 T HA -0.001 4.349 4.350 -0.000 0.000 0.265 216 T C 2.178 176.687 174.700 -0.319 0.000 1.038 216 T CA 1.176 63.111 62.100 -0.275 0.000 1.144 216 T CB -0.571 68.162 68.868 -0.225 0.000 0.866 216 T HN 0.452 nan 8.240 nan 0.000 0.434 217 A N 1.207 123.761 122.820 -0.443 0.000 1.908 217 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 217 A C 2.306 179.461 177.584 -0.714 0.000 1.181 217 A CA 1.321 52.905 52.037 -0.755 0.000 0.627 217 A CB -0.843 17.365 19.000 -1.320 0.000 0.818 217 A HN 0.525 nan 8.150 nan 0.000 0.445 218 I N -0.806 119.491 120.570 -0.454 0.000 2.202 218 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 218 I C 2.751 178.808 176.117 -0.100 0.000 1.091 218 I CA 1.558 62.775 61.300 -0.139 0.000 1.368 218 I CB -0.418 37.571 38.000 -0.018 0.000 1.058 218 I HN 0.421 nan 8.210 nan 0.000 0.410 219 Q N 0.192 119.910 119.800 -0.137 0.000 2.224 219 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 219 Q C 1.619 177.564 176.000 -0.092 0.000 0.970 219 Q CA 0.913 56.653 55.803 -0.105 0.000 0.865 219 Q CB 0.102 28.721 28.738 -0.198 0.000 0.922 219 Q HN 0.425 nan 8.270 nan 0.000 0.445 220 E N 0.591 120.711 120.200 -0.134 0.000 2.479 220 E HA 0.019 4.368 4.350 -0.000 0.000 0.193 220 E C 0.479 177.040 176.600 -0.064 0.000 1.049 220 E CA 0.085 56.423 56.400 -0.103 0.000 0.870 220 E CB 0.386 30.006 29.700 -0.133 0.000 0.944 220 E HN 0.227 nan 8.360 nan 0.000 0.492 221 S N 1.413 117.078 115.700 -0.057 0.000 2.576 221 S HA 0.088 4.558 4.470 -0.000 0.000 0.272 221 S C 0.457 175.087 174.600 0.050 0.000 1.352 221 S CA -0.397 57.811 58.200 0.014 0.000 1.021 221 S CB 0.746 63.975 63.200 0.048 0.000 0.887 221 S HN -0.040 nan 8.310 nan 0.000 0.542 222 N N 2.226 120.965 118.700 0.065 0.000 2.558 222 N HA 0.171 4.911 4.740 -0.000 0.000 0.233 222 N C -0.388 175.173 175.510 0.085 0.000 1.038 222 N CA 0.025 53.116 53.050 0.068 0.000 0.934 222 N CB 0.751 39.270 38.487 0.053 0.000 1.175 222 N HN 0.722 nan 8.380 nan 0.000 0.512 223 Q N 0.514 120.396 119.800 0.136 0.000 2.481 223 Q HA -0.265 4.075 4.340 -0.000 0.000 0.272 223 Q C 0.811 176.893 176.000 0.137 0.000 1.157 223 Q CA 0.801 56.715 55.803 0.185 0.000 0.935 223 Q CB -1.598 27.206 28.738 0.111 0.000 1.338 223 Q HN 0.990 nan 8.270 nan 0.000 0.494 224 G N -1.873 106.914 108.800 -0.022 0.000 2.232 224 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 224 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 224 G C 0.208 175.086 174.900 -0.036 0.000 0.996 224 G CA -0.093 44.857 45.100 -0.251 0.000 0.626 224 G HN 1.117 nan 8.290 nan 0.000 0.509 225 A N 1.033 123.878 122.820 0.042 0.000 2.362 225 A HA 0.671 4.990 4.320 -0.000 0.000 0.276 225 A C 0.068 177.802 177.584 0.251 0.000 1.153 225 A CA -0.352 51.737 52.037 0.087 0.000 0.813 225 A CB 0.073 19.104 19.000 0.052 0.000 1.081 225 A HN 0.512 nan 8.150 nan 0.000 0.507 226 F N 1.696 121.644 119.950 -0.003 0.000 2.484 226 F HA 0.314 4.841 4.527 -0.000 0.000 0.360 226 F C 1.544 177.352 175.800 0.013 0.000 1.101 226 F CA -0.246 57.751 58.000 -0.004 0.000 1.251 226 F CB 0.661 39.664 39.000 0.005 0.000 1.132 226 F HN 0.717 nan 8.300 nan 0.000 0.570 227 A N 2.401 125.309 122.820 0.146 0.000 1.969 227 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 227 A C 0.748 178.390 177.584 0.097 0.000 1.169 227 A CA 1.389 53.475 52.037 0.082 0.000 0.635 227 A CB -0.460 18.552 19.000 0.019 0.000 0.810 227 A HN 0.621 nan 8.150 nan 0.000 0.445 228 S N -0.595 115.171 115.700 0.111 0.000 2.547 228 S HA 0.626 5.096 4.470 -0.000 0.000 0.281 228 S C -3.158 171.543 174.600 0.170 0.000 1.118 228 S CA -1.560 56.705 58.200 0.107 0.000 0.947 228 S CB 2.199 65.424 63.200 0.042 0.000 1.053 228 S HN 0.147 nan 8.310 nan 0.000 0.482 229 P HA 0.387 nan 4.420 nan 0.000 0.272 229 P C -0.886 176.442 177.300 0.048 0.000 1.223 229 P CA -0.416 62.721 63.100 0.063 0.000 0.784 229 P CB 0.562 32.174 31.700 -0.147 0.000 0.923 230 I N 2.143 122.750 120.570 0.062 0.000 2.406 230 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 230 I C 0.385 176.495 176.117 -0.012 0.000 0.999 230 I CA -0.854 60.482 61.300 0.060 0.000 1.124 230 I CB 1.814 39.910 38.000 0.160 0.000 1.289 230 I HN 0.155 nan 8.210 nan 0.000 0.441 231 Q N 7.026 126.819 119.800 -0.011 0.000 2.296 231 Q HA 0.565 4.904 4.340 -0.000 0.000 0.257 231 Q C -0.611 175.404 176.000 0.025 0.000 0.942 231 Q CA -0.252 55.541 55.803 -0.015 0.000 0.939 231 Q CB 2.260 30.986 28.738 -0.020 0.000 1.198 231 Q HN 0.572 nan 8.270 nan 0.000 0.429 232 L N 0.914 122.172 121.223 0.059 0.000 2.341 232 L HA 0.512 4.851 4.340 -0.000 0.000 0.267 232 L C 0.136 177.038 176.870 0.053 0.000 1.022 232 L CA -0.967 53.901 54.840 0.047 0.000 0.844 232 L CB 1.262 43.346 42.059 0.040 0.000 1.436 232 L HN 0.425 nan 8.230 nan 0.000 0.483 233 Q N -0.165 119.636 119.800 0.000 0.000 2.394 233 Q HA 0.488 4.828 4.340 -0.000 0.000 0.273 233 Q C -1.213 174.764 176.000 -0.040 0.000 1.089 233 Q CA -0.820 54.986 55.803 0.006 0.000 0.812 233 Q CB 3.136 31.869 28.738 -0.008 0.000 1.353 233 Q HN 0.419 nan 8.270 nan 0.000 0.438 234 R N 0.418 120.917 120.500 -0.002 0.000 2.531 234 R HA 0.320 4.660 4.340 -0.000 0.000 0.260 234 R C 1.137 177.427 176.300 -0.015 0.000 1.144 234 R CA -0.448 55.633 56.100 -0.032 0.000 1.171 234 R CB 0.581 30.897 30.300 0.026 0.000 1.199 234 R HN 0.519 nan 8.270 nan 0.000 0.594 235 R N 0.826 121.327 120.500 0.001 0.000 2.117 235 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 235 R C 1.345 177.650 176.300 0.008 0.000 1.143 235 R CA 2.063 58.173 56.100 0.015 0.000 0.968 235 R CB -0.432 29.886 30.300 0.028 0.000 0.863 235 R HN 0.609 nan 8.270 nan 0.000 0.444 236 N N -0.677 118.029 118.700 0.011 0.000 2.449 236 N HA 0.042 4.782 4.740 -0.000 0.000 0.191 236 N C 0.935 176.450 175.510 0.008 0.000 1.161 236 N CA 0.827 53.882 53.050 0.009 0.000 0.863 236 N CB 0.656 39.150 38.487 0.012 0.000 0.980 236 N HN 0.282 nan 8.380 nan 0.000 0.458 237 G N -0.613 108.191 108.800 0.007 0.000 2.199 237 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 237 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 237 G C 0.186 175.095 174.900 0.015 0.000 0.982 237 G CA 0.365 45.468 45.100 0.006 0.000 0.632 237 G HN 0.850 nan 8.290 nan 0.000 0.529 238 S N 0.514 116.228 115.700 0.024 0.000 2.585 238 S HA 0.619 5.089 4.470 -0.000 0.000 0.273 238 S C 0.441 175.072 174.600 0.052 0.000 1.339 238 S CA -0.338 57.882 58.200 0.034 0.000 1.028 238 S CB 1.690 64.913 63.200 0.040 0.000 0.906 238 S HN 0.300 nan 8.310 nan 0.000 0.528 239 K N 0.960 121.387 120.400 0.044 0.000 2.295 239 K HA 0.328 4.648 4.320 -0.000 0.000 0.270 239 K C -1.043 175.616 176.600 0.098 0.000 1.011 239 K CA -0.034 56.284 56.287 0.052 0.000 0.953 239 K CB 0.221 32.728 32.500 0.012 0.000 0.956 239 K HN 0.740 nan 8.250 nan 0.000 0.477 240 F N 0.896 120.811 119.950 -0.059 0.000 2.659 240 F HA 0.180 4.707 4.527 -0.000 0.000 0.342 240 F C -0.504 175.225 175.800 -0.118 0.000 1.168 240 F CA -0.382 57.574 58.000 -0.072 0.000 1.003 240 F CB 1.207 40.160 39.000 -0.077 0.000 1.267 240 F HN 0.285 nan 8.300 nan 0.000 0.463 241 S N 4.434 119.844 115.700 -0.484 0.000 2.523 241 S HA 0.521 4.991 4.470 -0.000 0.000 0.275 241 S C -0.532 173.661 174.600 -0.679 0.000 1.281 241 S CA -0.617 57.257 58.200 -0.542 0.000 1.050 241 S CB 1.420 64.229 63.200 -0.652 0.000 0.937 241 S HN 0.393 nan 8.310 nan 0.000 0.492 242 V N 4.542 124.165 119.914 -0.485 0.000 2.347 242 V HA 0.278 4.398 4.120 -0.000 0.000 0.280 242 V C -0.695 175.045 176.094 -0.589 0.000 1.021 242 V CA -0.363 61.718 62.300 -0.365 0.000 0.847 242 V CB 0.570 32.358 31.823 -0.059 0.000 0.990 242 V HN 0.981 nan 8.190 nan 0.000 0.444 243 Y N 1.167 121.236 120.300 -0.386 0.000 2.430 243 Y HA 0.404 4.954 4.550 -0.000 0.000 0.248 243 Y C 0.859 176.341 175.900 -0.697 0.000 1.108 243 Y CA -0.349 57.515 58.100 -0.393 0.000 1.264 243 Y CB 0.876 39.209 38.460 -0.211 0.000 1.172 243 Y HN 0.544 nan 8.280 nan 0.000 0.520 244 D N -1.006 118.952 120.400 -0.737 0.000 2.661 244 D HA 0.107 4.746 4.640 -0.000 0.000 0.228 244 D C 0.350 176.295 176.300 -0.592 0.000 1.210 244 D CA -0.179 53.449 54.000 -0.619 0.000 0.826 244 D CB 3.280 43.946 40.800 -0.223 0.000 1.542 244 D HN -0.083 nan 8.370 nan 0.000 0.447 245 V N 2.880 122.616 119.914 -0.297 0.000 2.594 245 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 245 V C 2.223 178.294 176.094 -0.038 0.000 1.069 245 V CA 3.013 65.272 62.300 -0.070 0.000 1.082 245 V CB -0.417 31.366 31.823 -0.065 0.000 0.680 245 V HN 0.677 nan 8.190 nan 0.000 0.469 246 S N 0.404 116.073 115.700 -0.052 0.000 2.374 246 S HA -0.269 4.201 4.470 -0.000 0.000 0.227 246 S C 1.943 176.555 174.600 0.020 0.000 1.037 246 S CA 2.058 60.258 58.200 -0.001 0.000 1.024 246 S CB -0.868 62.329 63.200 -0.004 0.000 0.861 246 S HN 0.557 nan 8.310 nan 0.000 0.456 247 I N 1.176 121.751 120.570 0.009 0.000 2.916 247 I HA 0.160 4.329 4.170 -0.000 0.000 0.267 247 I C 1.650 177.806 176.117 0.065 0.000 1.263 247 I CA 0.730 62.067 61.300 0.061 0.000 1.471 247 I CB -0.268 37.801 38.000 0.115 0.000 1.089 247 I HN 0.342 nan 8.210 nan 0.000 0.468 248 L N -0.616 120.642 121.223 0.059 0.000 2.585 248 L HA 0.059 4.398 4.340 -0.000 0.000 0.226 248 L C 2.043 178.976 176.870 0.104 0.000 1.113 248 L CA -0.246 54.650 54.840 0.093 0.000 0.876 248 L CB -0.302 41.835 42.059 0.131 0.000 1.072 248 L HN 0.105 nan 8.230 nan 0.000 0.468 249 I N 1.244 121.865 120.570 0.085 0.000 2.194 249 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 249 I C -0.173 176.000 176.117 0.093 0.000 1.093 249 I CA 1.801 63.152 61.300 0.086 0.000 1.355 249 I CB -2.156 35.888 38.000 0.072 0.000 1.046 249 I HN 0.242 nan 8.210 nan 0.000 0.413 250 P HA 0.084 nan 4.420 nan 0.000 0.249 250 P C 1.550 178.938 177.300 0.146 0.000 1.229 250 P CA 0.628 63.790 63.100 0.103 0.000 0.788 250 P CB 0.346 32.100 31.700 0.089 0.000 1.072 251 I N -1.383 119.284 120.570 0.161 0.000 3.194 251 I HA 0.178 4.348 4.170 -0.000 0.000 0.271 251 I C 1.153 177.494 176.117 0.374 0.000 1.150 251 I CA -0.002 61.441 61.300 0.238 0.000 1.440 251 I CB -0.355 37.725 38.000 0.134 0.000 1.276 251 I HN -0.078 nan 8.210 nan 0.000 0.457 252 I N 1.225 121.971 120.570 0.294 0.000 2.336 252 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 252 I C 1.037 177.206 176.117 0.087 0.000 0.991 252 I CA -0.185 61.233 61.300 0.196 0.000 1.227 252 I CB 1.912 40.008 38.000 0.160 0.000 1.366 252 I HN 0.059 nan 8.210 nan 0.000 0.466 253 A N 7.516 130.350 122.820 0.023 0.000 2.044 253 A HA 0.327 4.647 4.320 -0.000 0.000 0.213 253 A C 0.104 177.705 177.584 0.028 0.000 1.169 253 A CA 0.663 52.717 52.037 0.028 0.000 0.724 253 A CB -0.078 18.930 19.000 0.012 0.000 0.840 253 A HN 0.634 nan 8.150 nan 0.000 0.463 254 L N -4.648 116.601 121.223 0.043 0.000 2.622 254 L HA 0.805 5.145 4.340 -0.000 0.000 0.258 254 L C -0.932 176.064 176.870 0.210 0.000 0.996 254 L CA -0.754 54.145 54.840 0.100 0.000 0.858 254 L CB 1.243 43.357 42.059 0.092 0.000 1.449 254 L HN 0.055 nan 8.230 nan 0.000 0.411 255 M N 1.210 120.874 119.600 0.107 0.000 2.644 255 M HA 0.682 5.162 4.480 -0.000 0.000 0.304 255 M C -0.665 175.564 176.300 -0.118 0.000 1.215 255 M CA -1.146 54.079 55.300 -0.125 0.000 0.871 255 M CB 2.582 35.040 32.600 -0.236 0.000 1.740 255 M HN 0.567 nan 8.290 nan 0.000 0.464 256 V N 1.796 121.401 119.914 -0.515 0.000 2.686 256 V HA 0.166 4.286 4.120 -0.000 0.000 0.295 256 V C -1.091 174.917 176.094 -0.144 0.000 1.055 256 V CA -0.158 62.005 62.300 -0.228 0.000 1.050 256 V CB 0.802 32.399 31.823 -0.376 0.000 0.984 256 V HN 0.694 nan 8.190 nan 0.000 0.482 257 Y N 7.498 127.732 120.300 -0.110 0.000 2.544 257 Y HA 0.286 4.836 4.550 -0.000 0.000 0.330 257 Y C 1.145 176.978 175.900 -0.112 0.000 1.136 257 Y CA 0.198 58.241 58.100 -0.095 0.000 1.417 257 Y CB 0.501 38.925 38.460 -0.059 0.000 1.229 257 Y HN 0.700 nan 8.280 nan 0.000 0.532 258 R N 4.010 124.250 120.500 -0.434 0.000 2.215 258 R HA 0.214 4.553 4.340 -0.000 0.000 0.190 258 R C -0.127 175.991 176.300 -0.304 0.000 0.968 258 R CA 1.024 56.965 56.100 -0.266 0.000 1.122 258 R CB -0.495 29.649 30.300 -0.260 0.000 1.151 258 R HN 0.698 nan 8.270 nan 0.000 0.582 259 C N -1.345 117.614 119.300 -0.569 0.000 3.291 259 C HA 0.887 5.347 4.460 -0.000 0.000 0.316 259 C C 0.009 174.708 174.990 -0.484 0.000 1.391 259 C CA -1.673 57.135 59.018 -0.350 0.000 1.394 259 C CB 1.231 28.858 27.740 -0.188 0.000 1.744 259 C HN 0.398 nan 8.230 nan 0.000 0.461 260 A N 2.320 125.072 122.820 -0.114 0.000 2.425 260 A HA 0.692 5.012 4.320 -0.000 0.000 0.249 260 A C -2.012 175.531 177.584 -0.070 0.000 1.084 260 A CA -0.706 51.331 52.037 -0.001 0.000 0.781 260 A CB -0.390 18.663 19.000 0.088 0.000 1.019 260 A HN 0.863 nan 8.150 nan 0.000 0.490 261 P HA 0.226 nan 4.420 nan 0.000 0.271 261 P C -2.419 174.867 177.300 -0.024 0.000 1.220 261 P CA -0.775 62.297 63.100 -0.048 0.000 0.768 261 P CB 0.155 31.832 31.700 -0.039 0.000 0.848 262 P HA 0.258 nan 4.420 nan 0.000 0.272 262 P C -2.401 174.894 177.300 -0.009 0.000 1.240 262 P CA -1.186 61.909 63.100 -0.009 0.000 0.791 262 P CB -1.072 30.627 31.700 -0.000 0.000 0.978 263 P HA 0.046 nan 4.420 nan 0.000 0.268 263 P C 1.108 178.404 177.300 -0.007 0.000 1.208 263 P CA 0.141 63.238 63.100 -0.006 0.000 0.777 263 P CB 0.093 31.791 31.700 -0.004 0.000 0.875 264 S N 0.584 116.278 115.700 -0.010 0.000 2.372 264 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 264 S C 0.818 175.419 174.600 0.002 0.000 1.044 264 S CA 1.683 59.877 58.200 -0.011 0.000 1.050 264 S CB -0.874 62.320 63.200 -0.010 0.000 0.901 264 S HN 0.635 nan 8.310 nan 0.000 0.447 265 S N 1.414 117.116 115.700 0.004 0.000 3.477 265 S HA -0.135 4.335 4.470 -0.000 0.000 0.371 265 S C 0.021 174.641 174.600 0.033 0.000 0.965 265 S CA 0.266 58.474 58.200 0.012 0.000 1.239 265 S CB -1.063 62.148 63.200 0.018 0.000 0.918 265 S HN 0.443 nan 8.310 nan 0.000 0.498 266 Q N -0.335 119.485 119.800 0.033 0.000 2.312 266 Q HA 0.508 4.848 4.340 -0.000 0.000 0.236 266 Q C 0.515 176.572 176.000 0.095 0.000 0.965 266 Q CA -0.365 55.480 55.803 0.071 0.000 0.894 266 Q CB 0.475 29.247 28.738 0.057 0.000 1.225 266 Q HN 0.460 nan 8.270 nan 0.000 0.478 267 F N 0.000 119.952 119.950 0.004 0.000 2.286 267 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 267 F CA 0.000 58.002 58.000 0.003 0.000 1.383 267 F CB 0.000 39.003 39.000 0.005 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574