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 1k9m_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.649 176.600 0.082 0.000 0.988 1 K CA 0.000 56.335 56.287 0.080 0.000 0.838 1 K CB 0.000 32.588 32.500 0.146 0.000 1.064 2 P HA 0.173 nan 4.420 nan 0.000 0.274 2 P C 0.888 178.229 177.300 0.069 0.000 1.231 2 P CA -0.353 62.772 63.100 0.041 0.000 0.790 2 P CB 0.637 32.340 31.700 0.004 0.000 0.951 3 G N 1.066 109.901 108.800 0.059 0.000 2.432 3 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 3 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 3 G C 1.422 176.346 174.900 0.039 0.000 1.135 3 G CA 0.663 45.811 45.100 0.080 0.000 0.767 3 G HN 0.601 nan 8.290 nan 0.000 0.550 4 A N 0.765 123.580 122.820 -0.007 0.000 1.997 4 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 4 A C 2.372 179.887 177.584 -0.115 0.000 1.172 4 A CA 1.923 53.932 52.037 -0.046 0.000 0.645 4 A CB -0.368 18.604 19.000 -0.048 0.000 0.813 4 A HN 0.428 nan 8.150 nan 0.000 0.454 5 M N -2.783 116.692 119.600 -0.208 0.000 2.476 5 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 5 M C 0.706 176.557 176.300 -0.747 0.000 1.079 5 M CA 1.219 56.194 55.300 -0.541 0.000 1.104 5 M CB 0.052 32.173 32.600 -0.798 0.000 1.409 5 M HN 0.618 nan 8.290 nan 0.000 0.467 6 Y N -1.887 118.418 120.300 0.008 0.000 2.666 6 Y HA 0.204 4.754 4.550 -0.000 0.000 0.260 6 Y C 1.816 177.729 175.900 0.022 0.000 1.089 6 Y CA -0.585 57.529 58.100 0.023 0.000 1.246 6 Y CB 0.019 38.502 38.460 0.040 0.000 1.353 6 Y HN 0.105 nan 8.280 nan 0.000 0.558 7 R N 0.935 121.503 120.500 0.113 0.000 2.285 7 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 7 R C -0.711 175.603 176.300 0.024 0.000 1.068 7 R CA 0.821 56.958 56.100 0.062 0.000 1.004 7 R CB -0.616 29.701 30.300 0.029 0.000 0.873 7 R HN 0.321 nan 8.270 nan 0.000 0.467 8 N N 0.283 118.996 118.700 0.021 0.000 2.487 8 N HA 0.108 4.848 4.740 -0.000 0.000 0.292 8 N C -0.900 174.609 175.510 -0.003 0.000 1.108 8 N CA -0.487 52.559 53.050 -0.006 0.000 0.956 8 N CB 1.812 40.291 38.487 -0.014 0.000 1.176 8 N HN -0.063 nan 8.380 nan 0.000 0.484 9 S N 0.273 115.950 115.700 -0.038 0.000 2.704 9 S HA 0.015 4.485 4.470 -0.000 0.000 0.241 9 S C 1.061 175.645 174.600 -0.026 0.000 1.264 9 S CA -0.475 57.692 58.200 -0.055 0.000 1.236 9 S CB -0.431 62.705 63.200 -0.106 0.000 0.928 9 S HN 0.666 nan 8.310 nan 0.000 0.492 10 S N 0.251 115.951 115.700 -0.001 0.000 2.524 10 S HA 0.240 4.710 4.470 -0.000 0.000 0.216 10 S C 0.541 175.158 174.600 0.028 0.000 0.987 10 S CA -0.176 58.029 58.200 0.008 0.000 0.909 10 S CB 0.194 63.395 63.200 0.002 0.000 0.781 10 S HN 0.317 nan 8.310 nan 0.000 0.521 11 K N 1.931 122.365 120.400 0.055 0.000 2.095 11 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 11 K C -2.729 173.941 176.600 0.118 0.000 0.977 11 K CA -2.252 54.089 56.287 0.091 0.000 0.900 11 K CB 0.241 32.821 32.500 0.133 0.000 1.060 11 K HN 0.071 nan 8.250 nan 0.000 0.449 12 P HA -0.034 nan 4.420 nan 0.000 0.270 12 P C -1.159 176.317 177.300 0.294 0.000 1.227 12 P CA -0.187 63.008 63.100 0.157 0.000 0.788 12 P CB 0.419 32.205 31.700 0.145 0.000 0.926 13 A N 1.534 124.511 122.820 0.261 0.000 2.450 13 A HA 0.236 4.556 4.320 -0.000 0.000 0.255 13 A C -0.995 176.891 177.584 0.505 0.000 1.096 13 A CA 0.227 52.497 52.037 0.387 0.000 0.778 13 A CB -0.673 18.443 19.000 0.195 0.000 1.031 13 A HN 0.555 nan 8.150 nan 0.000 0.494 14 Y N 2.846 123.374 120.300 0.380 0.000 2.681 14 Y HA 0.405 4.955 4.550 -0.000 0.000 0.347 14 Y C 0.916 176.832 175.900 0.027 0.000 1.029 14 Y CA -0.026 58.113 58.100 0.065 0.000 1.279 14 Y CB 1.344 39.730 38.460 -0.125 0.000 1.096 14 Y HN 0.729 nan 8.280 nan 0.000 0.580 15 T N -0.456 114.079 114.554 -0.032 0.000 3.130 15 T HA 0.271 4.621 4.350 -0.000 0.000 0.288 15 T C 0.202 174.844 174.700 -0.096 0.000 0.936 15 T CA -0.389 61.683 62.100 -0.047 0.000 0.897 15 T CB 0.048 68.960 68.868 0.074 0.000 1.178 15 T HN 0.269 nan 8.240 nan 0.000 0.543 16 R N 2.872 123.315 120.500 -0.095 0.000 2.609 16 R HA 0.304 4.644 4.340 -0.000 0.000 0.271 16 R C 1.072 177.301 176.300 -0.117 0.000 1.403 16 R CA -0.236 55.839 56.100 -0.041 0.000 1.138 16 R CB -0.246 30.162 30.300 0.181 0.000 1.142 16 R HN 0.472 nan 8.270 nan 0.000 0.559 17 R N 1.578 121.996 120.500 -0.137 0.000 2.249 17 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 17 R C 1.189 177.379 176.300 -0.183 0.000 1.121 17 R CA 1.031 57.049 56.100 -0.137 0.000 0.997 17 R CB 0.174 30.414 30.300 -0.099 0.000 0.867 17 R HN 0.570 nan 8.270 nan 0.000 0.465 18 E N 0.061 120.074 120.200 -0.312 0.000 2.347 18 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 18 E C 0.535 176.783 176.600 -0.587 0.000 1.008 18 E CA 1.059 57.165 56.400 -0.489 0.000 0.852 18 E CB -0.099 29.189 29.700 -0.687 0.000 0.783 18 E HN 0.550 nan 8.360 nan 0.000 0.505 19 Y N 0.300 120.567 120.300 -0.055 0.000 2.588 19 Y HA 0.426 4.976 4.550 -0.000 0.000 0.247 19 Y C 0.597 176.475 175.900 -0.036 0.000 1.157 19 Y CA -0.469 57.610 58.100 -0.036 0.000 1.215 19 Y CB 0.912 39.359 38.460 -0.023 0.000 1.245 19 Y HN -0.147 nan 8.280 nan 0.000 0.534 20 I N 0.762 121.337 120.570 0.009 0.000 2.499 20 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 20 I C -0.476 175.633 176.117 -0.014 0.000 1.048 20 I CA -0.789 60.508 61.300 -0.005 0.000 1.062 20 I CB 2.042 39.943 38.000 -0.165 0.000 1.238 20 I HN -0.061 nan 8.210 nan 0.000 0.426 21 S N 2.863 118.579 115.700 0.025 0.000 2.677 21 S HA 0.842 5.312 4.470 -0.000 0.000 0.304 21 S C 0.475 175.088 174.600 0.022 0.000 1.108 21 S CA -0.140 58.067 58.200 0.011 0.000 0.944 21 S CB 1.898 65.106 63.200 0.015 0.000 1.127 21 S HN 1.326 nan 8.310 nan 0.000 0.511 22 G N 0.457 109.263 108.800 0.010 0.000 2.198 22 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.257 22 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.257 22 G C -0.214 174.689 174.900 0.005 0.000 1.042 22 G CA 0.091 45.200 45.100 0.014 0.000 0.791 22 G HN 0.860 nan 8.290 nan 0.000 0.502 23 I N 1.121 121.684 120.570 -0.012 0.000 2.416 23 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 23 I C -1.395 174.699 176.117 -0.038 0.000 1.051 23 I CA -1.989 59.292 61.300 -0.031 0.000 1.375 23 I CB 0.849 38.821 38.000 -0.048 0.000 1.407 23 I HN -0.064 nan 8.210 nan 0.000 0.516 24 P HA 0.132 nan 4.420 nan 0.000 0.271 24 P C 0.204 177.458 177.300 -0.076 0.000 1.216 24 P CA -0.259 62.815 63.100 -0.043 0.000 0.776 24 P CB 0.559 32.241 31.700 -0.031 0.000 0.881 25 G N 1.864 110.649 108.800 -0.024 0.000 2.554 25 G HA2 0.125 4.085 3.960 -0.000 0.000 0.238 25 G HA3 0.125 4.085 3.960 -0.000 0.000 0.238 25 G C -0.375 174.512 174.900 -0.021 0.000 1.259 25 G CA -0.482 44.610 45.100 -0.014 0.000 0.843 25 G HN 0.545 nan 8.290 nan 0.000 0.582 26 K N 0.547 120.947 120.400 -0.000 0.000 2.298 26 K HA 0.178 4.498 4.320 -0.000 0.000 0.280 26 K C 0.892 177.643 176.600 0.251 0.000 1.032 26 K CA -0.362 55.978 56.287 0.089 0.000 0.958 26 K CB 0.570 33.119 32.500 0.083 0.000 0.978 26 K HN 0.417 nan 8.250 nan 0.000 0.472 27 K N 3.213 123.887 120.400 0.457 0.000 2.487 27 K HA 0.119 4.439 4.320 -0.000 0.000 0.192 27 K C 0.061 176.709 176.600 0.081 0.000 1.027 27 K CA 0.189 56.574 56.287 0.163 0.000 1.054 27 K CB -0.032 32.462 32.500 -0.010 0.000 0.824 27 K HN 0.553 nan 8.250 nan 0.000 0.510 28 I N 1.656 122.283 120.570 0.094 0.000 2.494 28 I HA -0.062 4.108 4.170 -0.000 0.000 0.289 28 I C 1.425 177.567 176.117 0.040 0.000 1.106 28 I CA -0.389 60.904 61.300 -0.012 0.000 1.369 28 I CB 1.107 39.037 38.000 -0.117 0.000 1.410 28 I HN 0.127 nan 8.210 nan 0.000 0.523 29 A N 6.470 129.294 122.820 0.007 0.000 1.841 29 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 29 A C 0.786 178.428 177.584 0.096 0.000 1.195 29 A CA 1.276 53.346 52.037 0.055 0.000 0.611 29 A CB -0.052 18.973 19.000 0.042 0.000 0.835 29 A HN 0.801 nan 8.150 nan 0.000 0.443 30 Q N -3.985 115.842 119.800 0.044 0.000 2.456 30 Q HA 0.637 4.977 4.340 -0.000 0.000 0.284 30 Q C -0.825 175.183 176.000 0.013 0.000 1.061 30 Q CA -0.623 55.265 55.803 0.141 0.000 0.799 30 Q CB 1.386 30.205 28.738 0.136 0.000 1.445 30 Q HN 0.199 nan 8.270 nan 0.000 0.411 31 F N -0.642 119.331 119.950 0.038 0.000 2.712 31 F HA 0.241 4.768 4.527 -0.000 0.000 0.297 31 F C -0.123 175.727 175.800 0.084 0.000 1.114 31 F CA 0.058 58.054 58.000 -0.006 0.000 1.305 31 F CB 1.042 39.998 39.000 -0.072 0.000 1.086 31 F HN 0.388 nan 8.300 nan 0.000 0.599 32 D N 1.202 121.771 120.400 0.282 0.000 2.344 32 D HA 0.469 5.109 4.640 -0.000 0.000 0.239 32 D C -0.271 176.156 176.300 0.213 0.000 1.064 32 D CA 0.146 54.291 54.000 0.240 0.000 0.829 32 D CB 1.980 42.903 40.800 0.206 0.000 1.129 32 D HN 0.034 nan 8.370 nan 0.000 0.506 33 M N 0.348 120.104 119.600 0.259 0.000 2.716 33 M HA 0.583 5.063 4.480 -0.000 0.000 0.307 33 M C 0.782 177.165 176.300 0.138 0.000 1.223 33 M CA -0.390 55.061 55.300 0.252 0.000 0.871 33 M CB 2.477 35.329 32.600 0.421 0.000 1.739 33 M HN 0.569 nan 8.290 nan 0.000 0.475 34 G N 1.039 109.811 108.800 -0.047 0.000 2.512 34 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.240 34 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.240 34 G C -0.598 174.150 174.900 -0.253 0.000 1.246 34 G CA -0.638 44.158 45.100 -0.507 0.000 0.919 34 G HN 0.738 nan 8.290 nan 0.000 0.577 35 N N 2.736 121.281 118.700 -0.258 0.000 2.739 35 N HA 0.123 4.863 4.740 -0.000 0.000 0.266 35 N C 1.283 176.789 175.510 -0.007 0.000 1.168 35 N CA 0.637 53.640 53.050 -0.079 0.000 1.055 35 N CB 0.063 38.542 38.487 -0.014 0.000 1.393 35 N HN 0.638 nan 8.380 nan 0.000 0.514 36 N N -0.266 118.438 118.700 0.006 0.000 2.521 36 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 36 N C 1.599 177.125 175.510 0.026 0.000 1.146 36 N CA 0.271 53.342 53.050 0.036 0.000 0.893 36 N CB 0.022 38.544 38.487 0.059 0.000 0.975 36 N HN 0.297 nan 8.380 nan 0.000 0.451 37 G N -0.651 108.159 108.800 0.017 0.000 2.421 37 G HA2 0.164 4.124 3.960 -0.000 0.000 0.217 37 G HA3 0.164 4.124 3.960 -0.000 0.000 0.217 37 G C 0.501 175.406 174.900 0.009 0.000 1.143 37 G CA 0.427 45.534 45.100 0.011 0.000 0.784 37 G HN 0.592 nan 8.290 nan 0.000 0.541 38 A N -0.383 122.449 122.820 0.020 0.000 2.279 38 A HA 0.741 5.061 4.320 -0.000 0.000 0.303 38 A C 0.554 178.150 177.584 0.020 0.000 1.108 38 A CA 0.164 52.213 52.037 0.021 0.000 0.830 38 A CB 0.924 19.950 19.000 0.042 0.000 1.106 38 A HN 0.564 nan 8.150 nan 0.000 0.493 39 G N -0.736 108.059 108.800 -0.009 0.000 2.461 39 G HA2 0.555 4.515 3.960 -0.000 0.000 0.329 39 G HA3 0.555 4.515 3.960 -0.000 0.000 0.329 39 G C -2.802 172.057 174.900 -0.068 0.000 1.170 39 G CA -1.709 43.355 45.100 -0.060 0.000 0.935 39 G HN 0.425 nan 8.290 nan 0.000 0.492 40 P HA 0.073 nan 4.420 nan 0.000 0.229 40 P C 0.472 177.726 177.300 -0.076 0.000 1.485 40 P CA 0.564 63.427 63.100 -0.395 0.000 1.217 40 P CB -0.297 30.872 31.700 -0.885 0.000 1.852 41 T N -1.718 112.875 114.554 0.065 0.000 3.268 41 T HA 0.272 4.622 4.350 -0.000 0.000 0.258 41 T C -0.109 174.538 174.700 -0.089 0.000 0.966 41 T CA -0.525 61.554 62.100 -0.035 0.000 0.952 41 T CB -0.671 68.127 68.868 -0.116 0.000 1.132 41 T HN -0.022 nan 8.240 nan 0.000 0.536 42 Y N 0.974 121.312 120.300 0.062 0.000 2.420 42 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 42 Y C -1.446 174.545 175.900 0.151 0.000 1.094 42 Y CA -2.425 55.759 58.100 0.139 0.000 1.126 42 Y CB 1.264 39.877 38.460 0.255 0.000 1.217 42 Y HN 0.017 nan 8.280 nan 0.000 0.462 43 P HA -0.044 nan 4.420 nan 0.000 0.215 43 P C -0.486 176.932 177.300 0.195 0.000 1.157 43 P CA 1.232 64.435 63.100 0.172 0.000 0.863 43 P CB 0.262 32.032 31.700 0.117 0.000 0.787 44 A N -0.209 122.741 122.820 0.216 0.000 2.312 44 A HA 0.502 4.822 4.320 -0.000 0.000 0.326 44 A C -0.483 177.195 177.584 0.156 0.000 1.172 44 A CA -0.307 51.821 52.037 0.153 0.000 0.821 44 A CB 0.585 19.636 19.000 0.085 0.000 1.166 44 A HN 0.067 nan 8.150 nan 0.000 0.493 45 Q N 2.389 122.224 119.800 0.059 0.000 2.337 45 Q HA 0.537 4.877 4.340 -0.000 0.000 0.260 45 Q C -1.876 174.043 176.000 -0.134 0.000 0.982 45 Q CA -0.348 55.373 55.803 -0.137 0.000 0.734 45 Q CB 1.550 30.265 28.738 -0.038 0.000 1.272 45 Q HN 0.563 nan 8.270 nan 0.000 0.461 46 V N 2.917 122.752 119.914 -0.132 0.000 2.713 46 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 46 V C -0.357 175.961 176.094 0.372 0.000 1.052 46 V CA -0.523 61.838 62.300 0.102 0.000 0.967 46 V CB 1.831 33.694 31.823 0.065 0.000 1.019 46 V HN 0.784 nan 8.190 nan 0.000 0.459 47 E N 2.269 122.662 120.200 0.322 0.000 2.340 47 E HA 0.570 4.920 4.350 -0.000 0.000 0.273 47 E C -1.582 174.748 176.600 -0.450 0.000 0.891 47 E CA -1.005 55.325 56.400 -0.116 0.000 0.757 47 E CB 2.796 32.349 29.700 -0.245 0.000 1.231 47 E HN 0.407 nan 8.360 nan 0.000 0.439 48 L N 2.368 123.060 121.223 -0.886 0.000 2.262 48 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 48 L C -1.334 175.372 176.870 -0.273 0.000 1.035 48 L CA -0.608 53.820 54.840 -0.686 0.000 0.820 48 L CB 1.285 42.753 42.059 -0.985 0.000 1.204 48 L HN 0.388 nan 8.230 nan 0.000 0.424 49 V N 6.117 125.949 119.914 -0.137 0.000 2.370 49 V HA 0.330 4.450 4.120 -0.000 0.000 0.279 49 V C 0.269 176.331 176.094 -0.053 0.000 1.029 49 V CA -0.835 61.434 62.300 -0.051 0.000 0.870 49 V CB 1.478 33.302 31.823 0.003 0.000 0.984 49 V HN 0.472 nan 8.190 nan 0.000 0.451 50 V N 4.934 124.813 119.914 -0.058 0.000 2.655 50 V HA 0.081 4.201 4.120 -0.000 0.000 0.300 50 V C 1.226 177.301 176.094 -0.031 0.000 1.044 50 V CA 0.332 62.600 62.300 -0.053 0.000 1.095 50 V CB 1.065 32.848 31.823 -0.067 0.000 0.952 50 V HN 0.985 nan 8.190 nan 0.000 0.485 51 E N 3.603 123.787 120.200 -0.027 0.000 2.481 51 E HA 0.193 4.543 4.350 -0.000 0.000 0.198 51 E C -0.265 176.324 176.600 -0.019 0.000 1.027 51 E CA 0.122 56.513 56.400 -0.016 0.000 0.900 51 E CB 0.458 30.151 29.700 -0.011 0.000 0.993 51 E HN 0.583 nan 8.360 nan 0.000 0.482 52 K N 0.880 121.260 120.400 -0.033 0.000 2.542 52 K HA 0.332 4.652 4.320 -0.000 0.000 0.259 52 K C -2.995 173.556 176.600 -0.082 0.000 0.932 52 K CA -2.124 54.137 56.287 -0.045 0.000 0.820 52 K CB 2.302 34.778 32.500 -0.040 0.000 1.345 52 K HN -0.237 nan 8.250 nan 0.000 0.432 53 P HA 0.032 nan 4.420 nan 0.000 0.267 53 P C -0.863 176.327 177.300 -0.183 0.000 1.205 53 P CA -0.325 62.620 63.100 -0.258 0.000 0.765 53 P CB 0.684 32.139 31.700 -0.408 0.000 0.828 54 V N 0.663 120.477 119.914 -0.166 0.000 3.230 54 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 54 V C -1.434 174.614 176.094 -0.077 0.000 1.421 54 V CA -0.972 61.269 62.300 -0.098 0.000 1.065 54 V CB 1.887 33.674 31.823 -0.060 0.000 1.097 54 V HN 0.271 nan 8.190 nan 0.000 0.460 55 Q N 0.617 120.402 119.800 -0.025 0.000 2.312 55 Q HA 0.729 5.069 4.340 -0.000 0.000 0.263 55 Q C -1.405 174.609 176.000 0.024 0.000 0.995 55 Q CA -0.593 55.218 55.803 0.014 0.000 0.853 55 Q CB 2.890 31.670 28.738 0.070 0.000 1.300 55 Q HN 0.717 nan 8.270 nan 0.000 0.448 56 I N 2.941 123.523 120.570 0.020 0.000 2.448 56 I HA 0.313 4.483 4.170 -0.000 0.000 0.281 56 I C -0.093 176.042 176.117 0.029 0.000 1.027 56 I CA -0.634 60.671 61.300 0.009 0.000 1.111 56 I CB 1.216 39.196 38.000 -0.035 0.000 1.236 56 I HN 0.378 nan 8.210 nan 0.000 0.452 57 R N 4.454 124.983 120.500 0.047 0.000 2.679 57 R HA 0.026 4.366 4.340 -0.000 0.000 0.268 57 R C 1.474 177.824 176.300 0.084 0.000 1.044 57 R CA -0.295 55.854 56.100 0.082 0.000 1.105 57 R CB 0.415 30.748 30.300 0.056 0.000 0.989 57 R HN 0.651 nan 8.270 nan 0.000 0.447 58 H N 2.900 121.944 119.070 -0.044 0.000 2.492 58 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 58 H C 0.534 175.837 175.328 -0.042 0.000 1.095 58 H CA 1.692 57.711 56.048 -0.048 0.000 1.281 58 H CB -0.314 29.429 29.762 -0.032 0.000 1.374 58 H HN 0.586 nan 8.280 nan 0.000 0.545 59 N N 1.247 119.719 118.700 -0.379 0.000 2.013 59 N HA -0.119 4.621 4.740 -0.000 0.000 0.195 59 N C 2.262 177.685 175.510 -0.145 0.000 1.051 59 N CA 1.351 54.199 53.050 -0.337 0.000 0.851 59 N CB -0.213 38.141 38.487 -0.222 0.000 1.044 59 N HN 0.453 nan 8.380 nan 0.000 0.422 60 A N 1.836 124.609 122.820 -0.077 0.000 1.933 60 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 60 A C 2.176 179.745 177.584 -0.025 0.000 1.175 60 A CA 1.026 53.042 52.037 -0.035 0.000 0.628 60 A CB -0.497 18.494 19.000 -0.015 0.000 0.814 60 A HN 0.109 nan 8.150 nan 0.000 0.444 61 L N -0.157 121.037 121.223 -0.049 0.000 1.989 61 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 61 L C 2.522 179.371 176.870 -0.034 0.000 1.071 61 L CA 2.420 57.217 54.840 -0.071 0.000 0.749 61 L CB -1.645 40.329 42.059 -0.142 0.000 0.890 61 L HN 0.546 nan 8.230 nan 0.000 0.431 62 E N 0.133 120.296 120.200 -0.061 0.000 2.058 62 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 62 E C 2.167 178.765 176.600 -0.003 0.000 0.997 62 E CA 1.716 58.089 56.400 -0.044 0.000 0.801 62 E CB -0.202 29.461 29.700 -0.062 0.000 0.746 62 E HN 0.349 nan 8.360 nan 0.000 0.450 63 A N 0.504 123.318 122.820 -0.010 0.000 1.969 63 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 63 A C 2.383 179.991 177.584 0.039 0.000 1.169 63 A CA 1.987 54.028 52.037 0.006 0.000 0.635 63 A CB -0.847 18.148 19.000 -0.008 0.000 0.810 63 A HN 0.380 nan 8.150 nan 0.000 0.445 64 A N -0.463 122.402 122.820 0.074 0.000 1.873 64 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 64 A C 2.296 179.964 177.584 0.140 0.000 1.186 64 A CA 1.481 53.597 52.037 0.133 0.000 0.616 64 A CB -0.504 18.634 19.000 0.230 0.000 0.823 64 A HN 0.461 nan 8.150 nan 0.000 0.442 65 R N -0.181 120.452 120.500 0.223 0.000 2.073 65 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 65 R C 2.082 178.456 176.300 0.123 0.000 1.134 65 R CA 1.853 58.068 56.100 0.190 0.000 0.952 65 R CB -0.580 29.849 30.300 0.214 0.000 0.850 65 R HN 0.326 nan 8.270 nan 0.000 0.433 66 V N 1.293 121.256 119.914 0.081 0.000 2.233 66 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 66 V C 2.540 178.663 176.094 0.049 0.000 1.050 66 V CA 2.121 64.457 62.300 0.060 0.000 1.010 66 V CB -0.960 30.884 31.823 0.035 0.000 0.637 66 V HN 0.539 nan 8.190 nan 0.000 0.444 67 A N -0.581 122.261 122.820 0.038 0.000 2.084 67 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 67 A C 2.271 179.867 177.584 0.019 0.000 1.161 67 A CA 2.351 54.402 52.037 0.023 0.000 0.653 67 A CB -0.559 18.446 19.000 0.009 0.000 0.802 67 A HN 0.634 nan 8.150 nan 0.000 0.457 68 A N -0.556 122.277 122.820 0.021 0.000 1.871 68 A HA -0.037 4.283 4.320 -0.000 0.000 0.211 68 A C 2.033 179.518 177.584 -0.166 0.000 1.207 68 A CA 1.172 53.191 52.037 -0.031 0.000 0.620 68 A CB -0.538 18.509 19.000 0.078 0.000 0.860 68 A HN 0.613 nan 8.150 nan 0.000 0.450 69 N N -0.481 118.173 118.700 -0.078 0.000 2.171 69 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 69 N C 2.041 177.501 175.510 -0.084 0.000 1.021 69 N CA 0.878 53.847 53.050 -0.134 0.000 0.854 69 N CB -0.169 38.399 38.487 0.136 0.000 0.994 69 N HN 0.419 nan 8.380 nan 0.000 0.426 70 R N -0.284 120.211 120.500 -0.009 0.000 2.159 70 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 70 R C 1.777 178.065 176.300 -0.020 0.000 1.131 70 R CA 1.228 57.328 56.100 -0.001 0.000 0.982 70 R CB -0.255 30.060 30.300 0.025 0.000 0.868 70 R HN 0.411 nan 8.270 nan 0.000 0.453 71 Y N -0.376 119.833 120.300 -0.153 0.000 2.397 71 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 71 Y C 1.658 177.405 175.900 -0.255 0.000 1.115 71 Y CA 0.402 58.395 58.100 -0.178 0.000 1.208 71 Y CB -0.006 38.343 38.460 -0.184 0.000 1.046 71 Y HN -0.181 nan 8.280 nan 0.000 0.552 72 V N 1.430 121.084 119.914 -0.432 0.000 3.398 72 V HA -0.188 3.932 4.120 -0.000 0.000 0.275 72 V C 0.377 176.147 176.094 -0.540 0.000 1.207 72 V CA 1.216 63.115 62.300 -0.668 0.000 1.189 72 V CB -0.796 30.460 31.823 -0.944 0.000 0.838 72 V HN 0.374 nan 8.190 nan 0.000 0.546 73 Q N 0.092 119.641 119.800 -0.417 0.000 2.894 73 Q HA 0.216 4.556 4.340 -0.000 0.000 0.358 73 Q C 0.756 176.551 176.000 -0.342 0.000 1.155 73 Q CA 0.206 55.851 55.803 -0.264 0.000 0.960 73 Q CB -0.104 28.543 28.738 -0.152 0.000 1.428 73 Q HN 0.576 nan 8.270 nan 0.000 0.437 74 N N -2.030 116.406 118.700 -0.440 0.000 2.166 74 N HA 0.141 4.881 4.740 -0.000 0.000 0.213 74 N C 0.343 175.700 175.510 -0.255 0.000 1.222 74 N CA 0.159 52.965 53.050 -0.407 0.000 0.900 74 N CB 0.803 38.910 38.487 -0.632 0.000 1.055 74 N HN 0.002 nan 8.380 nan 0.000 0.515 75 S N -1.043 114.520 115.700 -0.227 0.000 2.559 75 S HA 0.497 4.967 4.470 -0.000 0.000 0.226 75 S C 0.231 174.814 174.600 -0.027 0.000 1.030 75 S CA 0.140 58.276 58.200 -0.108 0.000 0.956 75 S CB 1.152 64.295 63.200 -0.095 0.000 0.900 75 S HN 0.521 nan 8.310 nan 0.000 0.510 76 G N 0.986 109.759 108.800 -0.046 0.000 2.650 76 G HA2 0.170 4.130 3.960 -0.000 0.000 0.686 76 G HA3 0.170 4.130 3.960 -0.000 0.000 0.686 76 G C 0.498 175.419 174.900 0.035 0.000 1.205 76 G CA -0.445 44.650 45.100 -0.008 0.000 0.781 76 G HN 0.410 nan 8.290 nan 0.000 0.648 77 A N 0.441 123.272 122.820 0.019 0.000 1.986 77 A HA 0.331 4.651 4.320 -0.000 0.000 0.220 77 A C 2.262 179.868 177.584 0.036 0.000 1.171 77 A CA 2.873 54.928 52.037 0.031 0.000 0.640 77 A CB -0.213 18.796 19.000 0.015 0.000 0.811 77 A HN 2.535 nan 8.150 nan 0.000 0.451 78 A N -1.370 121.465 122.820 0.025 0.000 2.676 78 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 78 A C 0.788 178.379 177.584 0.011 0.000 1.132 78 A CA 0.426 52.465 52.037 0.004 0.000 0.972 78 A CB -0.815 18.185 19.000 0.001 0.000 1.197 78 A HN 0.969 nan 8.150 nan 0.000 0.524 79 A N 0.392 123.249 122.820 0.063 0.000 2.409 79 A HA 0.237 4.556 4.320 -0.000 0.000 0.246 79 A C 0.533 178.162 177.584 0.076 0.000 1.099 79 A CA -0.062 52.047 52.037 0.119 0.000 0.789 79 A CB -0.040 19.116 19.000 0.260 0.000 1.053 79 A HN 0.600 nan 8.150 nan 0.000 0.503 80 N N 0.385 119.180 118.700 0.158 0.000 2.719 80 N HA 0.451 5.191 4.740 -0.000 0.000 0.243 80 N C -1.521 174.214 175.510 0.375 0.000 1.104 80 N CA -0.113 53.054 53.050 0.196 0.000 0.981 80 N CB 0.032 38.622 38.487 0.171 0.000 1.290 80 N HN 0.597 nan 8.380 nan 0.000 0.513 81 Y N 0.285 120.696 120.300 0.186 0.000 2.687 81 Y HA 0.323 4.873 4.550 -0.000 0.000 0.338 81 Y C -2.211 173.670 175.900 -0.032 0.000 1.189 81 Y CA -1.369 56.708 58.100 -0.038 0.000 1.097 81 Y CB 0.562 38.966 38.460 -0.094 0.000 1.342 81 Y HN 0.121 nan 8.280 nan 0.000 0.461 82 K N 2.363 122.738 120.400 -0.041 0.000 2.443 82 K HA 0.700 5.020 4.320 -0.000 0.000 0.252 82 K C -2.293 174.648 176.600 0.568 0.000 0.933 82 K CA -0.641 55.736 56.287 0.150 0.000 0.792 82 K CB 2.899 35.468 32.500 0.114 0.000 1.185 82 K HN 0.550 nan 8.250 nan 0.000 0.425 83 F N 2.510 122.676 119.950 0.361 0.000 2.482 83 F HA 0.493 5.020 4.527 -0.000 0.000 0.331 83 F C -0.725 175.304 175.800 0.380 0.000 1.115 83 F CA -1.006 57.214 58.000 0.367 0.000 0.955 83 F CB 1.655 40.858 39.000 0.338 0.000 1.136 83 F HN 0.515 nan 8.300 nan 0.000 0.452 84 R N 6.316 126.923 120.500 0.178 0.000 2.575 84 R HA 0.507 4.847 4.340 -0.000 0.000 0.293 84 R C -1.283 175.038 176.300 0.034 0.000 0.983 84 R CA -0.932 55.271 56.100 0.172 0.000 0.887 84 R CB 2.779 33.318 30.300 0.398 0.000 1.184 84 R HN 0.732 nan 8.270 nan 0.000 0.445 85 I N 4.734 125.294 120.570 -0.016 0.000 2.337 85 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 85 I C 1.111 177.187 176.117 -0.068 0.000 1.041 85 I CA -0.614 60.515 61.300 -0.285 0.000 1.199 85 I CB 0.468 38.140 38.000 -0.546 0.000 1.370 85 I HN 0.701 nan 8.210 nan 0.000 0.470 86 R N 5.127 125.601 120.500 -0.044 0.000 2.307 86 R HA 0.147 4.487 4.340 -0.000 0.000 0.199 86 R C -0.226 176.163 176.300 0.148 0.000 1.000 86 R CA -0.012 56.160 56.100 0.120 0.000 1.023 86 R CB -0.260 30.118 30.300 0.130 0.000 0.908 86 R HN 0.383 nan 8.270 nan 0.000 0.473 87 K N 1.307 121.697 120.400 -0.017 0.000 2.123 87 K HA 0.356 4.676 4.320 -0.000 0.000 0.259 87 K C -0.891 175.704 176.600 -0.009 0.000 0.960 87 K CA -0.661 55.655 56.287 0.049 0.000 0.872 87 K CB 1.001 33.461 32.500 -0.067 0.000 1.079 87 K HN -0.125 nan 8.250 nan 0.000 0.440 88 F N 2.302 122.177 119.950 -0.125 0.000 2.520 88 F HA 0.288 4.815 4.527 -0.000 0.000 0.322 88 F C -1.788 173.673 175.800 -0.564 0.000 1.103 88 F CA -2.367 55.409 58.000 -0.373 0.000 0.926 88 F CB 1.895 40.395 39.000 -0.833 0.000 1.154 88 F HN 0.283 nan 8.300 nan 0.000 0.453 89 P HA 0.092 nan 4.420 nan 0.000 0.256 89 P C 0.238 177.451 177.300 -0.146 0.000 1.688 89 P CA 0.456 63.487 63.100 -0.114 0.000 1.162 89 P CB -0.284 31.395 31.700 -0.036 0.000 1.870 90 F N 0.284 120.312 119.950 0.130 0.000 2.219 90 F HA -0.001 4.526 4.527 -0.000 0.000 0.294 90 F C 1.701 177.565 175.800 0.106 0.000 1.086 90 F CA 0.132 58.189 58.000 0.095 0.000 1.330 90 F CB -0.525 38.528 39.000 0.089 0.000 1.047 90 F HN 0.276 nan 8.300 nan 0.000 0.495 91 H N 1.279 120.485 119.070 0.227 0.000 3.138 91 H HA 0.166 4.722 4.556 -0.000 0.000 0.275 91 H C -0.447 174.952 175.328 0.118 0.000 0.997 91 H CA -0.481 55.666 56.048 0.165 0.000 1.460 91 H CB 0.193 30.046 29.762 0.151 0.000 1.524 91 H HN -0.240 nan 8.280 nan 0.000 0.532 92 V N 7.599 127.415 119.914 -0.163 0.000 2.614 92 V HA 0.108 4.228 4.120 -0.000 0.000 0.291 92 V C 0.715 176.762 176.094 -0.078 0.000 1.049 92 V CA -0.237 62.009 62.300 -0.090 0.000 1.038 92 V CB 0.437 32.208 31.823 -0.088 0.000 0.980 92 V HN 0.664 nan 8.190 nan 0.000 0.481 93 I N 2.986 123.512 120.570 -0.073 0.000 2.603 93 I HA 0.778 4.948 4.170 -0.000 0.000 0.300 93 I C -0.253 175.813 176.117 -0.085 0.000 1.017 93 I CA -1.037 60.204 61.300 -0.098 0.000 1.098 93 I CB 2.002 39.846 38.000 -0.259 0.000 1.279 93 I HN 0.538 nan 8.210 nan 0.000 0.437 94 R N 2.669 123.144 120.500 -0.041 0.000 2.923 94 R HA 0.760 5.100 4.340 -0.000 0.000 0.252 94 R C -1.081 175.267 176.300 0.081 0.000 1.130 94 R CA -0.970 55.097 56.100 -0.054 0.000 1.043 94 R CB 1.836 31.979 30.300 -0.261 0.000 1.205 94 R HN 0.750 nan 8.270 nan 0.000 0.495 95 E N 0.689 120.902 120.200 0.022 0.000 2.321 95 E HA 0.106 4.456 4.350 -0.000 0.000 0.281 95 E C -1.604 174.994 176.600 -0.004 0.000 0.910 95 E CA -0.646 55.790 56.400 0.060 0.000 0.770 95 E CB 1.622 31.399 29.700 0.128 0.000 1.225 95 E HN 0.519 nan 8.360 nan 0.000 0.417 96 N N 4.160 122.849 118.700 -0.018 0.000 2.968 96 N HA 0.090 4.830 4.740 -0.000 0.000 0.271 96 N C -0.794 174.718 175.510 0.003 0.000 1.174 96 N CA -0.200 52.840 53.050 -0.016 0.000 1.096 96 N CB 0.216 38.688 38.487 -0.024 0.000 1.403 96 N HN 0.394 nan 8.380 nan 0.000 0.522 110 G N 1.343 110.149 108.800 0.011 0.000 3.450 110 G HA2 0.122 4.082 3.960 -0.000 0.000 0.147 110 G HA3 0.122 4.082 3.960 -0.000 0.000 0.147 110 G C 0.104 175.008 174.900 0.008 0.000 1.269 110 G CA -0.178 44.927 45.100 0.007 0.000 1.388 110 G HN 0.386 nan 8.290 nan 0.000 0.731 111 M N 1.555 121.160 119.600 0.008 0.000 2.383 111 M HA 0.380 4.860 4.480 -0.000 0.000 0.247 111 M C 0.895 177.205 176.300 0.017 0.000 1.117 111 M CA -0.238 55.068 55.300 0.010 0.000 0.995 111 M CB -0.204 32.399 32.600 0.005 0.000 1.480 111 M HN 0.336 nan 8.290 nan 0.000 0.485 112 R N 0.710 121.221 120.500 0.018 0.000 2.441 112 R HA 0.447 4.787 4.340 -0.000 0.000 0.284 112 R C 0.396 176.714 176.300 0.031 0.000 1.070 112 R CA 0.606 56.719 56.100 0.021 0.000 1.047 112 R CB 0.607 30.917 30.300 0.017 0.000 1.016 112 R HN 0.247 nan 8.270 nan 0.000 0.477 113 A N 4.639 127.481 122.820 0.037 0.000 2.364 113 A HA -0.112 4.208 4.320 -0.000 0.000 0.288 113 A C -1.455 176.174 177.584 0.075 0.000 1.433 113 A CA 0.552 52.622 52.037 0.055 0.000 0.757 113 A CB -1.084 17.944 19.000 0.046 0.000 1.098 113 A HN 0.875 nan 8.150 nan 0.000 0.380 114 P HA 0.043 nan 4.420 nan 0.000 0.245 114 P C 0.401 177.750 177.300 0.082 0.000 1.206 114 P CA -0.003 63.134 63.100 0.063 0.000 0.781 114 P CB -0.039 31.682 31.700 0.036 0.000 0.994 115 F N 2.622 122.564 119.950 -0.012 0.000 2.569 115 F HA 0.245 4.772 4.527 -0.000 0.000 0.395 115 F C 1.307 177.102 175.800 -0.008 0.000 1.028 115 F CA 0.088 58.075 58.000 -0.023 0.000 1.158 115 F CB -0.016 38.971 39.000 -0.021 0.000 1.023 115 F HN -0.076 nan 8.300 nan 0.000 0.547 116 G N 5.851 114.437 108.800 -0.357 0.000 2.712 116 G HA2 0.192 4.152 3.960 -0.000 0.000 0.258 116 G HA3 0.192 4.152 3.960 -0.000 0.000 0.258 116 G C -0.875 173.956 174.900 -0.114 0.000 1.241 116 G CA -0.715 44.269 45.100 -0.193 0.000 0.923 116 G HN 0.824 nan 8.290 nan 0.000 0.548 117 K N -0.185 120.199 120.400 -0.026 0.000 2.207 117 K HA 0.494 4.814 4.320 -0.000 0.000 0.255 117 K C -2.992 173.620 176.600 0.020 0.000 0.941 117 K CA -1.882 54.426 56.287 0.035 0.000 0.825 117 K CB 2.207 34.736 32.500 0.050 0.000 1.119 117 K HN 0.060 nan 8.250 nan 0.000 0.430 118 P HA -0.133 nan 4.420 nan 0.000 0.261 118 P C 0.274 177.576 177.300 0.004 0.000 1.183 118 P CA -0.155 62.967 63.100 0.037 0.000 0.761 118 P CB 0.585 32.320 31.700 0.059 0.000 0.785 119 V N 1.161 121.056 119.914 -0.030 0.000 3.451 119 V HA 0.651 4.771 4.120 -0.000 0.000 0.288 119 V C 0.570 176.625 176.094 -0.066 0.000 1.502 119 V CA 0.706 62.985 62.300 -0.036 0.000 1.026 119 V CB 0.148 31.954 31.823 -0.027 0.000 0.840 119 V HN 0.647 nan 8.190 nan 0.000 0.437 120 G N 0.381 109.115 108.800 -0.109 0.000 2.325 120 G HA2 0.539 4.499 3.960 -0.000 0.000 0.295 120 G HA3 0.539 4.499 3.960 -0.000 0.000 0.295 120 G C -0.823 173.971 174.900 -0.177 0.000 1.274 120 G CA 0.265 45.291 45.100 -0.125 0.000 0.857 120 G HN 0.811 nan 8.290 nan 0.000 0.499 121 T N -2.541 111.884 114.554 -0.216 0.000 2.896 121 T HA 0.961 5.311 4.350 -0.000 0.000 0.297 121 T C -0.340 174.349 174.700 -0.018 0.000 1.108 121 T CA 0.021 62.034 62.100 -0.145 0.000 1.004 121 T CB 1.851 70.585 68.868 -0.224 0.000 1.159 121 T HN 2.301 nan 8.240 nan 0.000 0.499 122 A N 0.513 123.365 122.820 0.053 0.000 2.587 122 A HA 0.946 5.266 4.320 -0.000 0.000 0.293 122 A C -0.781 176.869 177.584 0.110 0.000 1.087 122 A CA -0.795 51.297 52.037 0.091 0.000 0.692 122 A CB 1.297 20.366 19.000 0.113 0.000 1.291 122 A HN 1.622 nan 8.150 nan 0.000 0.407 123 A N 1.010 123.869 122.820 0.065 0.000 2.317 123 A HA 0.726 5.046 4.320 -0.000 0.000 0.327 123 A C -0.085 177.527 177.584 0.048 0.000 1.178 123 A CA -0.592 51.481 52.037 0.059 0.000 0.817 123 A CB 0.577 19.575 19.000 -0.002 0.000 1.189 123 A HN 0.725 nan 8.150 nan 0.000 0.489 124 R N 1.540 122.081 120.500 0.068 0.000 2.202 124 R HA 0.487 4.827 4.340 -0.000 0.000 0.334 124 R C -1.171 175.147 176.300 0.030 0.000 1.036 124 R CA -0.253 55.856 56.100 0.014 0.000 0.878 124 R CB 1.283 31.584 30.300 0.001 0.000 1.067 124 R HN 0.478 nan 8.270 nan 0.000 0.457 125 V N 3.511 123.403 119.914 -0.037 0.000 2.495 125 V HA 0.232 4.352 4.120 -0.000 0.000 0.298 125 V C -0.366 175.674 176.094 -0.091 0.000 1.031 125 V CA -0.932 61.352 62.300 -0.026 0.000 0.871 125 V CB 1.630 33.414 31.823 -0.064 0.000 0.988 125 V HN 0.710 nan 8.190 nan 0.000 0.432 126 H N 1.630 120.675 119.070 -0.042 0.000 2.472 126 H HA 0.555 5.111 4.556 -0.000 0.000 0.335 126 H C 0.801 176.106 175.328 -0.038 0.000 1.136 126 H CA 0.666 56.693 56.048 -0.035 0.000 1.264 126 H CB 1.441 31.184 29.762 -0.031 0.000 1.486 126 H HN 0.903 nan 8.280 nan 0.000 0.517 127 G N 0.942 109.755 108.800 0.022 0.000 2.225 127 G HA2 0.302 4.262 3.960 -0.000 0.000 0.245 127 G HA3 0.302 4.262 3.960 -0.000 0.000 0.245 127 G C 0.615 175.536 174.900 0.035 0.000 1.249 127 G CA 0.422 45.529 45.100 0.012 0.000 0.919 127 G HN 1.028 nan 8.290 nan 0.000 0.486 128 A N 2.005 124.834 122.820 0.016 0.000 3.563 128 A HA -0.173 4.147 4.320 -0.000 0.000 0.236 128 A C 0.783 178.376 177.584 0.016 0.000 1.113 128 A CA 0.620 52.671 52.037 0.023 0.000 1.576 128 A CB -2.152 16.867 19.000 0.031 0.000 0.969 128 A HN 0.739 nan 8.150 nan 0.000 0.844 129 N N 1.160 119.848 118.700 -0.019 0.000 2.483 129 N HA 0.442 5.182 4.740 -0.000 0.000 0.269 129 N C -0.298 175.149 175.510 -0.104 0.000 1.209 129 N CA -0.034 52.949 53.050 -0.111 0.000 0.969 129 N CB 0.208 38.630 38.487 -0.109 0.000 1.173 129 N HN 0.696 nan 8.380 nan 0.000 0.475 130 H N 0.614 119.650 119.070 -0.057 0.000 2.488 130 H HA 0.205 4.761 4.556 -0.000 0.000 0.322 130 H C 0.656 175.889 175.328 -0.158 0.000 1.078 130 H CA -0.535 55.443 56.048 -0.116 0.000 1.260 130 H CB 1.719 31.418 29.762 -0.105 0.000 1.425 130 H HN 0.593 nan 8.280 nan 0.000 0.471 131 I N 1.821 122.293 120.570 -0.165 0.000 2.703 131 I HA 0.110 4.280 4.170 -0.000 0.000 0.259 131 I C -0.480 175.324 176.117 -0.521 0.000 1.151 131 I CA 0.394 61.478 61.300 -0.360 0.000 1.470 131 I CB 0.378 38.105 38.000 -0.454 0.000 1.112 131 I HN 0.271 nan 8.210 nan 0.000 0.437 132 F N 1.407 121.158 119.950 -0.332 0.000 2.551 132 F HA 0.525 5.052 4.527 -0.000 0.000 0.316 132 F C -0.428 175.160 175.800 -0.353 0.000 1.089 132 F CA -0.956 56.786 58.000 -0.431 0.000 0.915 132 F CB 1.969 40.572 39.000 -0.662 0.000 1.186 132 F HN -0.297 nan 8.300 nan 0.000 0.456 133 I N 2.714 123.335 120.570 0.086 0.000 2.534 133 I HA 0.576 4.746 4.170 -0.000 0.000 0.288 133 I C -0.644 175.459 176.117 -0.023 0.000 1.077 133 I CA -0.720 60.541 61.300 -0.064 0.000 1.051 133 I CB 1.313 39.113 38.000 -0.333 0.000 1.234 133 I HN 0.626 nan 8.210 nan 0.000 0.425 134 A N 6.561 129.394 122.820 0.022 0.000 2.380 134 A HA 0.860 5.180 4.320 -0.000 0.000 0.315 134 A C -1.745 175.574 177.584 -0.442 0.000 1.101 134 A CA -0.564 51.496 52.037 0.037 0.000 0.771 134 A CB 1.758 20.772 19.000 0.024 0.000 1.287 134 A HN 0.670 nan 8.150 nan 0.000 0.436 135 W N 1.850 123.124 121.300 -0.044 0.000 2.538 135 W HA 0.574 5.234 4.660 -0.000 0.000 0.322 135 W C -0.868 175.382 176.519 -0.448 0.000 1.028 135 W CA -0.489 56.692 57.345 -0.273 0.000 1.228 135 W CB 1.843 31.029 29.460 -0.455 0.000 1.356 135 W HN 0.605 nan 8.180 nan 0.000 0.452 136 V N 4.714 124.641 119.914 0.023 0.000 3.114 136 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 136 V C -0.374 175.901 176.094 0.300 0.000 1.168 136 V CA -0.873 61.514 62.300 0.144 0.000 1.015 136 V CB 2.295 34.111 31.823 -0.012 0.000 1.050 136 V HN 0.480 nan 8.190 nan 0.000 0.433 137 N N 3.445 122.323 118.700 0.296 0.000 2.463 137 N HA 0.394 5.134 4.740 -0.000 0.000 0.270 137 N C -2.699 172.872 175.510 0.102 0.000 1.205 137 N CA -1.433 51.734 53.050 0.195 0.000 0.974 137 N CB 0.633 39.208 38.487 0.146 0.000 1.197 137 N HN 0.428 nan 8.380 nan 0.000 0.504 138 P HA -0.028 nan 4.420 nan 0.000 0.231 138 P C -0.530 176.781 177.300 0.018 0.000 1.210 138 P CA 1.109 64.231 63.100 0.036 0.000 1.332 138 P CB -0.300 31.418 31.700 0.030 0.000 1.594 139 D N 1.657 122.059 120.400 0.003 0.000 3.868 139 D HA 0.115 4.755 4.640 -0.000 0.000 0.283 139 D C -2.496 173.762 176.300 -0.070 0.000 1.439 139 D CA -0.996 52.989 54.000 -0.024 0.000 0.760 139 D CB -0.272 40.523 40.800 -0.008 0.000 1.335 139 D HN 0.039 nan 8.370 nan 0.000 0.737 140 P HA 0.149 nan 4.420 nan 0.000 0.248 140 P C 0.306 177.524 177.300 -0.136 0.000 1.550 140 P CA 0.124 63.150 63.100 -0.124 0.000 1.252 140 P CB 0.035 31.682 31.700 -0.089 0.000 1.869 141 N N 0.454 119.049 118.700 -0.175 0.000 2.392 141 N HA -0.048 4.692 4.740 -0.000 0.000 0.177 141 N C 1.655 177.045 175.510 -0.200 0.000 1.066 141 N CA 0.323 53.292 53.050 -0.134 0.000 0.895 141 N CB 0.151 38.525 38.487 -0.188 0.000 0.988 141 N HN 0.169 nan 8.380 nan 0.000 0.457 142 V N 1.118 120.806 119.914 -0.377 0.000 2.490 142 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 142 V C 1.862 177.571 176.094 -0.641 0.000 1.061 142 V CA 1.754 63.657 62.300 -0.661 0.000 1.064 142 V CB -0.252 31.098 31.823 -0.789 0.000 0.670 142 V HN 0.167 nan 8.190 nan 0.000 0.461 143 E N -0.503 119.482 120.200 -0.357 0.000 2.204 143 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 143 E C 2.064 178.593 176.600 -0.118 0.000 0.990 143 E CA 1.420 57.716 56.400 -0.173 0.000 0.821 143 E CB 0.056 29.706 29.700 -0.083 0.000 0.750 143 E HN 0.770 nan 8.360 nan 0.000 0.477 144 E N -0.224 119.880 120.200 -0.160 0.000 2.190 144 E HA 0.036 4.385 4.350 -0.000 0.000 0.191 144 E C 1.625 178.051 176.600 -0.289 0.000 0.978 144 E CA 0.877 57.167 56.400 -0.184 0.000 0.839 144 E CB -0.031 29.577 29.700 -0.153 0.000 0.787 144 E HN 0.216 nan 8.360 nan 0.000 0.473 145 A N 0.023 122.683 122.820 -0.267 0.000 2.070 145 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 145 A C 1.467 179.001 177.584 -0.084 0.000 1.159 145 A CA 1.130 53.017 52.037 -0.251 0.000 0.656 145 A CB -0.744 18.006 19.000 -0.417 0.000 0.800 145 A HN 0.410 nan 8.150 nan 0.000 0.453 146 W N -0.544 120.670 121.300 -0.143 0.000 2.812 146 W HA 0.204 4.864 4.660 -0.000 0.000 0.263 146 W C 2.203 178.670 176.519 -0.087 0.000 1.284 146 W CA 0.037 57.325 57.345 -0.095 0.000 1.430 146 W CB -0.511 28.925 29.460 -0.041 0.000 1.088 146 W HN 0.362 nan 8.180 nan 0.000 0.623 147 R N 1.112 121.673 120.500 0.101 0.000 2.152 147 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 147 R C 1.860 178.152 176.300 -0.014 0.000 1.117 147 R CA 1.151 57.264 56.100 0.022 0.000 0.981 147 R CB -0.025 30.250 30.300 -0.043 0.000 0.870 147 R HN 0.131 nan 8.270 nan 0.000 0.451 148 R N -0.788 119.681 120.500 -0.051 0.000 2.210 148 R HA 0.096 4.436 4.340 -0.000 0.000 0.203 148 R C 2.100 178.400 176.300 -0.000 0.000 1.010 148 R CA 0.703 56.763 56.100 -0.066 0.000 1.008 148 R CB 0.079 30.288 30.300 -0.152 0.000 0.923 148 R HN 0.150 nan 8.270 nan 0.000 0.469 149 A N 2.594 125.450 122.820 0.060 0.000 1.854 149 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 149 A C 1.879 179.505 177.584 0.070 0.000 1.192 149 A CA 1.142 53.225 52.037 0.076 0.000 0.611 149 A CB -0.259 18.793 19.000 0.087 0.000 0.832 149 A HN 0.157 nan 8.150 nan 0.000 0.442 150 K N -0.661 119.772 120.400 0.055 0.000 2.643 150 K HA -0.008 4.312 4.320 -0.000 0.000 0.193 150 K C 1.169 177.780 176.600 0.018 0.000 1.027 150 K CA 1.090 57.395 56.287 0.030 0.000 1.033 150 K CB -0.254 32.254 32.500 0.012 0.000 0.827 150 K HN 0.370 nan 8.250 nan 0.000 0.500 151 M N 0.988 120.599 119.600 0.018 0.000 2.501 151 M HA 0.088 4.568 4.480 -0.000 0.000 0.261 151 M C 0.780 177.084 176.300 0.006 0.000 1.129 151 M CA 1.229 56.531 55.300 0.004 0.000 1.126 151 M CB 0.453 33.049 32.600 -0.008 0.000 1.359 151 M HN 0.021 nan 8.290 nan 0.000 0.471 152 K N -0.055 120.355 120.400 0.017 0.000 2.455 152 K HA 0.295 4.615 4.320 -0.000 0.000 0.206 152 K C -0.740 175.871 176.600 0.018 0.000 1.027 152 K CA -0.151 56.145 56.287 0.015 0.000 1.113 152 K CB 0.769 33.280 32.500 0.018 0.000 0.850 152 K HN 0.202 nan 8.250 nan 0.000 0.503 153 V N -3.086 116.839 119.914 0.017 0.000 2.735 153 V HA 0.291 4.410 4.120 -0.000 0.000 0.310 153 V C 1.252 177.346 176.094 -0.001 0.000 1.061 153 V CA -0.873 61.432 62.300 0.007 0.000 0.913 153 V CB 1.603 33.429 31.823 0.005 0.000 1.005 153 V HN -0.013 nan 8.190 nan 0.000 0.428 154 T N 2.471 117.022 114.554 -0.004 0.000 2.565 154 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 154 T C -0.725 173.968 174.700 -0.011 0.000 1.082 154 T CA 2.479 64.576 62.100 -0.006 0.000 1.173 154 T CB -1.469 67.395 68.868 -0.005 0.000 0.864 154 T HN 0.889 nan 8.240 nan 0.000 0.425 155 P HA 0.186 nan 4.420 nan 0.000 0.272 155 P C -0.521 176.769 177.300 -0.017 0.000 1.240 155 P CA 0.148 63.236 63.100 -0.022 0.000 0.791 155 P CB 0.346 32.026 31.700 -0.032 0.000 0.978 156 T N 1.255 115.799 114.554 -0.016 0.000 2.904 156 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 156 T C 0.477 175.167 174.700 -0.015 0.000 1.018 156 T CA 0.015 62.108 62.100 -0.012 0.000 1.075 156 T CB 0.105 68.967 68.868 -0.009 0.000 0.986 156 T HN 0.249 nan 8.240 nan 0.000 0.523 157 I N 2.090 122.653 120.570 -0.012 0.000 2.969 157 I HA 0.401 4.571 4.170 -0.000 0.000 0.307 157 I C -0.439 175.673 176.117 -0.008 0.000 1.149 157 I CA -1.115 60.174 61.300 -0.019 0.000 1.008 157 I CB 2.386 40.366 38.000 -0.032 0.000 1.232 157 I HN 0.427 nan 8.210 nan 0.000 0.435 158 N N 4.278 122.970 118.700 -0.013 0.000 2.392 158 N HA 0.471 5.211 4.740 -0.000 0.000 0.283 158 N C -1.279 174.234 175.510 0.005 0.000 1.003 158 N CA -0.370 52.682 53.050 0.003 0.000 0.892 158 N CB 1.529 40.019 38.487 0.005 0.000 1.193 158 N HN 0.463 nan 8.380 nan 0.000 0.487 159 I N 2.463 123.061 120.570 0.046 0.000 2.291 159 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 159 I C 0.041 176.217 176.117 0.098 0.000 1.050 159 I CA -0.446 60.920 61.300 0.109 0.000 1.245 159 I CB 0.739 38.848 38.000 0.183 0.000 1.405 159 I HN 0.321 nan 8.210 nan 0.000 0.478 160 D N 5.131 125.582 120.400 0.085 0.000 2.278 160 D HA 0.237 4.877 4.640 -0.000 0.000 0.245 160 D C -0.818 175.527 176.300 0.075 0.000 1.052 160 D CA -0.083 53.953 54.000 0.060 0.000 0.834 160 D CB 2.125 42.938 40.800 0.021 0.000 1.194 160 D HN 0.329 nan 8.370 nan 0.000 0.481 161 S N 2.116 117.849 115.700 0.054 0.000 2.451 161 S HA 0.519 4.989 4.470 -0.000 0.000 0.301 161 S C 0.356 174.972 174.600 0.026 0.000 1.116 161 S CA -0.414 57.811 58.200 0.042 0.000 1.093 161 S CB 1.243 64.465 63.200 0.037 0.000 1.017 161 S HN 0.434 nan 8.310 nan 0.000 0.482 162 S N 4.199 119.910 115.700 0.019 0.000 2.910 162 S HA 0.364 4.834 4.470 -0.000 0.000 0.167 162 S C -2.368 172.265 174.600 0.054 0.000 0.681 162 S CA -0.266 57.952 58.200 0.031 0.000 0.828 162 S CB -1.116 62.097 63.200 0.021 0.000 0.739 162 S HN 0.585 nan 8.310 nan 0.000 0.611 163 P HA 0.508 nan 4.420 nan 0.000 0.268 163 P C -1.412 175.937 177.300 0.081 0.000 1.282 163 P CA 0.492 63.648 63.100 0.094 0.000 0.880 163 P CB 0.473 32.257 31.700 0.141 0.000 0.971 164 A N 3.269 126.126 122.820 0.061 0.000 1.794 164 A HA 0.440 4.760 4.320 -0.000 0.000 0.248 164 A C 0.667 178.274 177.584 0.039 0.000 1.467 164 A CA -0.283 51.785 52.037 0.051 0.000 1.390 164 A CB -0.430 18.596 19.000 0.045 0.000 1.000 164 A HN 0.437 nan 8.150 nan 0.000 0.703 165 G N 0.326 109.149 108.800 0.038 0.000 3.518 165 G HA2 0.246 4.206 3.960 -0.000 0.000 0.273 165 G HA3 0.246 4.206 3.960 -0.000 0.000 0.273 165 G C 0.099 175.015 174.900 0.026 0.000 1.199 165 G CA -0.109 45.009 45.100 0.030 0.000 0.899 165 G HN 0.679 nan 8.290 nan 0.000 0.533 166 N N 1.133 119.850 118.700 0.027 0.000 3.271 166 N HA 0.453 5.193 4.740 -0.000 0.000 0.303 166 N C 0.538 176.058 175.510 0.018 0.000 1.415 166 N CA -0.474 52.590 53.050 0.023 0.000 1.159 166 N CB 1.110 39.613 38.487 0.027 0.000 1.432 166 N HN 0.271 nan 8.380 nan 0.000 0.521 167 A N 0.000 122.830 122.820 0.016 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.044 52.037 0.012 0.000 0.836 167 A CB 0.000 19.008 19.000 0.013 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486