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 2q05_1_A DATA FIRST_RESID -15 DATA SEQUENCE HHHHSSGXXX XYFQGHXDKK SLYKYLLLRS TGDXHRAKSP TIXTRVTNNV DATA SEQUENCE YLGNYKNAXD APSSEVKFKY VLNLTXDKYT LPNSNINIIH IPLVDDTTTD DATA SEQUENCE ISKYFDDVTA FLSKCDQRNE PVLVHCAAGV NRSGAXILAY LXSKNKESLP DATA SEQUENCE XLYFLYVYHS XRDLRGAFVE NPSFKRQIIE KYVID 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 -15 H HA 0.000 nan 4.556 nan 0.000 0.296 -15 H C 0.000 175.289 175.328 -0.065 0.000 0.993 -15 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 -15 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 -14 H N -2.326 116.684 119.070 -0.100 0.000 2.482 -14 H HA 0.665 5.221 4.556 0.000 0.000 0.344 -14 H C 0.051 175.276 175.328 -0.173 0.000 1.151 -14 H CA -0.043 55.908 56.048 -0.162 0.000 1.300 -14 H CB 0.397 29.966 29.762 -0.321 0.000 1.494 -14 H HN 0.609 nan 8.280 nan 0.000 0.542 -13 H N -2.447 116.534 119.070 -0.150 0.000 2.469 -13 H HA 0.487 5.043 4.556 0.000 0.000 0.342 -13 H C -0.693 174.566 175.328 -0.115 0.000 1.115 -13 H CA -0.786 55.181 56.048 -0.134 0.000 1.204 -13 H CB 0.367 30.036 29.762 -0.155 0.000 1.492 -13 H HN 0.970 nan 8.280 nan 0.000 0.499 -12 H N -0.208 118.798 119.070 -0.107 0.000 2.708 -12 H HA 0.676 5.232 4.556 0.000 0.000 0.320 -12 H C 0.237 175.530 175.328 -0.059 0.000 0.991 -12 H CA -0.460 55.540 56.048 -0.081 0.000 1.243 -12 H CB 1.129 30.843 29.762 -0.080 0.000 1.446 -12 H HN 1.012 nan 8.280 nan 0.000 0.502 -11 S N 1.662 117.346 115.700 -0.026 0.000 4.261 -11 S HA 0.613 5.083 4.470 0.000 0.000 0.262 -11 S C 0.091 174.700 174.600 0.015 0.000 1.063 -11 S CA 0.280 58.477 58.200 -0.004 0.000 1.355 -11 S CB 0.903 64.104 63.200 0.001 0.000 1.629 -11 S HN 0.624 nan 8.310 nan 0.000 0.658 -10 S N -0.247 115.484 115.700 0.051 0.000 4.659 -10 S HA 0.779 5.249 4.470 0.000 0.000 0.164 -10 S C 0.934 175.546 174.600 0.021 0.000 1.222 -10 S CA 0.062 58.271 58.200 0.016 0.000 1.108 -10 S CB -0.602 62.581 63.200 -0.028 0.000 2.063 -10 S HN 2.396 nan 8.310 nan 0.000 0.747 -3 F N 2.280 122.254 119.950 0.039 0.000 2.788 -3 F HA -0.086 4.441 4.527 0.000 0.000 0.300 -3 F C 1.799 177.687 175.800 0.147 0.000 1.229 -3 F CA 0.696 58.836 58.000 0.233 0.000 1.446 -3 F CB 0.148 39.201 39.000 0.088 0.000 1.118 -3 F HN 0.590 nan 8.300 nan 0.000 0.579 -2 Q N 0.509 120.462 119.800 0.254 0.000 2.514 -2 Q HA 0.120 4.460 4.340 0.000 0.000 0.208 -2 Q C 1.921 177.953 176.000 0.054 0.000 0.938 -2 Q CA 0.474 56.279 55.803 0.004 0.000 0.892 -2 Q CB 0.054 28.679 28.738 -0.188 0.000 1.050 -2 Q HN 0.357 nan 8.270 nan 0.000 0.595 -1 G N 1.560 110.420 108.800 0.101 0.000 3.392 -1 G HA2 0.017 3.977 3.960 0.000 0.000 0.247 -1 G HA3 0.017 3.977 3.960 0.000 0.000 0.247 -1 G C -0.155 174.852 174.900 0.178 0.000 1.161 -1 G CA 0.216 45.377 45.100 0.101 0.000 1.739 -1 G HN 0.370 nan 8.290 nan 0.000 0.619 3 K N 2.350 122.795 120.400 0.073 0.000 2.062 3 K HA -0.056 4.264 4.320 0.000 0.000 0.205 3 K C 1.889 178.623 176.600 0.222 0.000 1.051 3 K CA 0.879 57.268 56.287 0.170 0.000 0.941 3 K CB 0.140 32.722 32.500 0.137 0.000 0.719 3 K HN 0.402 nan 8.250 nan 0.000 0.440 4 K N 0.418 120.881 120.400 0.106 0.000 2.044 4 K HA -0.176 4.144 4.320 0.000 0.000 0.210 4 K C 1.938 178.622 176.600 0.141 0.000 1.049 4 K CA 2.135 58.481 56.287 0.098 0.000 0.927 4 K CB -0.187 32.337 32.500 0.039 0.000 0.713 4 K HN -0.053 nan 8.250 nan 0.000 0.443 5 S N 1.059 116.823 115.700 0.107 0.000 2.382 5 S HA -0.133 4.337 4.470 0.000 0.000 0.228 5 S C 1.774 176.469 174.600 0.158 0.000 1.027 5 S CA 1.235 59.496 58.200 0.101 0.000 0.991 5 S CB -0.334 62.893 63.200 0.046 0.000 0.823 5 S HN 0.362 nan 8.310 nan 0.000 0.469 6 L N 0.496 121.826 121.223 0.179 0.000 1.994 6 L HA -0.067 4.273 4.340 0.000 0.000 0.208 6 L C 1.915 178.909 176.870 0.206 0.000 1.071 6 L CA 1.862 56.823 54.840 0.201 0.000 0.745 6 L CB -0.825 41.321 42.059 0.144 0.000 0.892 6 L HN 0.286 nan 8.230 nan 0.000 0.431 7 Y N -0.086 120.283 120.300 0.115 0.000 2.224 7 Y HA -0.260 4.290 4.550 0.000 0.000 0.289 7 Y C 2.697 178.645 175.900 0.079 0.000 1.146 7 Y CA 1.970 60.125 58.100 0.091 0.000 1.182 7 Y CB -0.248 38.248 38.460 0.060 0.000 0.983 7 Y HN 0.246 nan 8.280 nan 0.000 0.524 8 K N -0.369 120.175 120.400 0.241 0.000 2.009 8 K HA -0.293 4.027 4.320 0.000 0.000 0.210 8 K C 2.118 178.799 176.600 0.134 0.000 1.049 8 K CA 1.866 58.246 56.287 0.156 0.000 0.929 8 K CB -0.679 31.899 32.500 0.130 0.000 0.714 8 K HN 0.322 nan 8.250 nan 0.000 0.440 9 Y N 1.584 121.904 120.300 0.032 0.000 2.081 9 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 9 Y C 1.707 177.573 175.900 -0.056 0.000 1.163 9 Y CA 1.887 59.981 58.100 -0.009 0.000 1.135 9 Y CB -0.406 38.063 38.460 0.015 0.000 0.970 9 Y HN 0.055 nan 8.280 nan 0.000 0.498 10 L N -0.419 120.702 121.223 -0.170 0.000 2.046 10 L HA -0.256 4.084 4.340 0.000 0.000 0.208 10 L C 2.566 179.294 176.870 -0.236 0.000 1.077 10 L CA 1.478 56.140 54.840 -0.296 0.000 0.747 10 L CB -0.716 41.278 42.059 -0.107 0.000 0.896 10 L HN 0.324 nan 8.230 nan 0.000 0.432 11 L N -0.709 120.458 121.223 -0.093 0.000 2.093 11 L HA -0.211 4.129 4.340 0.000 0.000 0.208 11 L C 2.506 179.325 176.870 -0.085 0.000 1.085 11 L CA 0.986 55.801 54.840 -0.042 0.000 0.755 11 L CB -0.306 41.779 42.059 0.043 0.000 0.904 11 L HN 0.266 nan 8.230 nan 0.000 0.435 12 L N -0.969 120.185 121.223 -0.114 0.000 2.027 12 L HA -0.157 4.183 4.340 0.000 0.000 0.206 12 L C 2.918 179.655 176.870 -0.221 0.000 1.074 12 L CA 0.872 55.638 54.840 -0.124 0.000 0.745 12 L CB -0.448 41.561 42.059 -0.084 0.000 0.898 12 L HN 0.201 nan 8.230 nan 0.000 0.433 13 R N -0.250 119.994 120.500 -0.426 0.000 2.103 13 R HA -0.123 4.217 4.340 0.000 0.000 0.242 13 R C 2.255 178.297 176.300 -0.429 0.000 1.142 13 R CA 1.548 57.256 56.100 -0.653 0.000 0.960 13 R CB -0.898 28.569 30.300 -1.388 0.000 0.858 13 R HN 0.305 nan 8.270 nan 0.000 0.439 14 S N -0.163 115.372 115.700 -0.275 0.000 2.527 14 S HA -0.038 4.432 4.470 0.000 0.000 0.222 14 S C 1.341 175.931 174.600 -0.016 0.000 0.985 14 S CA 1.197 59.370 58.200 -0.044 0.000 0.921 14 S CB 0.188 63.389 63.200 0.002 0.000 0.772 14 S HN 0.541 nan 8.310 nan 0.000 0.529 15 T N -1.971 112.555 114.554 -0.047 0.000 3.215 15 T HA 0.548 4.898 4.350 0.000 0.000 0.271 15 T C 1.048 175.738 174.700 -0.017 0.000 1.012 15 T CA 0.339 62.428 62.100 -0.017 0.000 0.899 15 T CB 0.476 69.338 68.868 -0.011 0.000 1.089 15 T HN 0.375 nan 8.240 nan 0.000 0.552 16 G N 0.749 109.535 108.800 -0.024 0.000 2.163 16 G HA2 -0.171 3.789 3.960 0.000 0.000 0.213 16 G HA3 -0.171 3.789 3.960 0.000 0.000 0.213 16 G C -0.266 174.620 174.900 -0.023 0.000 0.991 16 G CA -0.109 44.986 45.100 -0.008 0.000 0.653 16 G HN 0.681 nan 8.290 nan 0.000 0.518 20 R N 1.609 122.215 120.500 0.175 0.000 2.585 20 R HA 0.347 4.687 4.340 0.000 0.000 0.275 20 R C -0.146 176.220 176.300 0.110 0.000 1.018 20 R CA 0.165 56.332 56.100 0.111 0.000 1.072 20 R CB 0.348 30.693 30.300 0.076 0.000 0.953 20 R HN 0.651 nan 8.270 nan 0.000 0.419 21 A N 4.874 127.749 122.820 0.091 0.000 2.540 21 A HA 0.105 4.425 4.320 0.000 0.000 0.239 21 A C -0.453 177.168 177.584 0.062 0.000 1.061 21 A CA 0.464 52.549 52.037 0.081 0.000 0.758 21 A CB 0.276 19.319 19.000 0.072 0.000 0.991 21 A HN 0.703 nan 8.150 nan 0.000 0.502 22 K N 1.558 121.993 120.400 0.059 0.000 2.469 22 K HA 0.439 4.759 4.320 0.000 0.000 0.254 22 K C -0.710 175.917 176.600 0.045 0.000 0.939 22 K CA -0.564 55.748 56.287 0.042 0.000 0.812 22 K CB 2.231 34.749 32.500 0.030 0.000 1.301 22 K HN 0.757 nan 8.250 nan 0.000 0.433 23 S N 1.632 117.355 115.700 0.039 0.000 2.545 23 S HA 0.356 4.826 4.470 0.000 0.000 0.275 23 S C -2.301 172.326 174.600 0.046 0.000 1.299 23 S CA -1.194 57.034 58.200 0.046 0.000 1.048 23 S CB 0.187 63.411 63.200 0.041 0.000 0.938 23 S HN 0.288 nan 8.310 nan 0.000 0.496 24 P HA 0.205 nan 4.420 nan 0.000 0.269 24 P C 0.807 178.136 177.300 0.049 0.000 1.215 24 P CA -0.375 62.758 63.100 0.056 0.000 0.780 24 P CB 0.556 32.302 31.700 0.076 0.000 0.898 25 T N -1.208 113.371 114.554 0.042 0.000 3.221 25 T HA 0.224 4.574 4.350 0.000 0.000 0.250 25 T C 1.030 175.753 174.700 0.037 0.000 0.988 25 T CA -0.034 62.087 62.100 0.034 0.000 1.163 25 T CB -0.679 68.204 68.868 0.024 0.000 1.098 25 T HN 0.395 nan 8.240 nan 0.000 0.422 29 R N 2.659 123.155 120.500 -0.006 0.000 2.248 29 R HA 0.444 4.784 4.340 0.000 0.000 0.337 29 R C 1.353 177.524 176.300 -0.215 0.000 1.085 29 R CA -0.237 55.632 56.100 -0.386 0.000 0.934 29 R CB 0.183 30.274 30.300 -0.348 0.000 1.034 29 R HN 0.578 nan 8.270 nan 0.000 0.465 30 V N 0.811 120.618 119.914 -0.177 0.000 3.052 30 V HA 0.178 4.298 4.120 0.000 0.000 0.254 30 V C 0.621 176.695 176.094 -0.033 0.000 1.100 30 V CA 1.272 63.540 62.300 -0.054 0.000 1.112 30 V CB 0.335 32.177 31.823 0.032 0.000 0.738 30 V HN 0.681 nan 8.190 nan 0.000 0.469 31 T N -1.274 113.229 114.554 -0.085 0.000 2.731 31 T HA 0.273 4.623 4.350 0.000 0.000 0.300 31 T C 0.467 175.116 174.700 -0.086 0.000 1.283 31 T CA 0.144 62.234 62.100 -0.018 0.000 1.005 31 T CB 1.680 70.625 68.868 0.127 0.000 1.420 31 T HN 0.184 nan 8.240 nan 0.000 0.503 32 N N 1.031 119.716 118.700 -0.025 0.000 2.091 32 N HA -0.095 4.645 4.740 0.000 0.000 0.193 32 N C 1.059 176.551 175.510 -0.030 0.000 1.021 32 N CA 2.396 55.430 53.050 -0.026 0.000 0.862 32 N CB -0.175 38.316 38.487 0.007 0.000 1.018 32 N HN 0.537 nan 8.380 nan 0.000 0.429 33 N N -2.042 116.658 118.700 0.000 0.000 2.193 33 N HA 0.192 4.932 4.740 0.000 0.000 0.210 33 N C -1.231 174.366 175.510 0.145 0.000 1.215 33 N CA -0.161 52.935 53.050 0.077 0.000 0.901 33 N CB 1.614 40.147 38.487 0.076 0.000 1.060 33 N HN -0.110 nan 8.380 nan 0.000 0.508 34 V N 1.602 121.529 119.914 0.021 0.000 2.394 34 V HA 0.367 4.487 4.120 0.000 0.000 0.282 34 V C -0.981 175.115 176.094 0.004 0.000 1.031 34 V CA -0.553 61.807 62.300 0.100 0.000 0.881 34 V CB 0.474 32.330 31.823 0.055 0.000 0.982 34 V HN 0.095 nan 8.190 nan 0.000 0.451 35 Y N 4.214 124.641 120.300 0.212 0.000 2.468 35 Y HA 0.686 5.236 4.550 0.000 0.000 0.342 35 Y C -0.224 175.781 175.900 0.175 0.000 1.021 35 Y CA -0.936 57.292 58.100 0.213 0.000 1.079 35 Y CB 2.070 40.728 38.460 0.329 0.000 1.226 35 Y HN 0.515 nan 8.280 nan 0.000 0.460 36 L N 2.171 123.572 121.223 0.297 0.000 2.329 36 L HA 0.961 5.301 4.340 0.000 0.000 0.279 36 L C -0.214 176.785 176.870 0.216 0.000 1.014 36 L CA 0.075 55.057 54.840 0.235 0.000 0.814 36 L CB 1.215 43.397 42.059 0.206 0.000 1.257 36 L HN 0.748 nan 8.230 nan 0.000 0.424 37 G N 3.039 111.958 108.800 0.198 0.000 2.606 37 G HA2 0.435 4.395 3.960 0.000 0.000 0.300 37 G HA3 0.435 4.395 3.960 0.000 0.000 0.300 37 G C -1.671 173.336 174.900 0.177 0.000 1.360 37 G CA -0.496 44.696 45.100 0.154 0.000 0.783 37 G HN 0.883 nan 8.290 nan 0.000 0.484 38 N N -2.026 116.746 118.700 0.120 0.000 2.741 38 N HA 0.357 5.097 4.740 0.000 0.000 0.310 38 N C 0.803 176.356 175.510 0.072 0.000 1.295 38 N CA -0.969 52.175 53.050 0.157 0.000 0.893 38 N CB 0.618 39.178 38.487 0.122 0.000 1.247 38 N HN 0.417 nan 8.380 nan 0.000 0.596 39 Y N 0.122 120.422 120.300 -0.000 0.000 2.053 39 Y HA -0.231 4.319 4.550 0.000 0.000 0.277 39 Y C 2.415 178.162 175.900 -0.255 0.000 1.159 39 Y CA 2.574 60.574 58.100 -0.167 0.000 1.125 39 Y CB -0.221 38.190 38.460 -0.081 0.000 0.969 39 Y HN 0.706 nan 8.280 nan 0.000 0.492 40 K N 0.219 120.610 120.400 -0.016 0.000 2.059 40 K HA -0.306 4.014 4.320 0.000 0.000 0.212 40 K C 1.734 178.227 176.600 -0.180 0.000 1.050 40 K CA 2.264 58.497 56.287 -0.090 0.000 0.927 40 K CB -0.450 32.043 32.500 -0.013 0.000 0.714 40 K HN 0.563 nan 8.250 nan 0.000 0.447 41 N N 0.405 119.012 118.700 -0.154 0.000 2.094 41 N HA -0.151 4.589 4.740 0.000 0.000 0.191 41 N C 0.839 176.164 175.510 -0.308 0.000 1.023 41 N CA 0.656 53.604 53.050 -0.169 0.000 0.857 41 N CB -0.239 38.190 38.487 -0.096 0.000 1.013 41 N HN 0.264 nan 8.380 nan 0.000 0.426 45 A N 1.632 124.363 122.820 -0.148 0.000 1.883 45 A HA -0.090 4.230 4.320 0.000 0.000 0.217 45 A C -0.429 177.172 177.584 0.028 0.000 1.186 45 A CA 1.775 53.742 52.037 -0.118 0.000 0.624 45 A CB -1.377 17.413 19.000 -0.351 0.000 0.822 45 A HN 0.173 nan 8.150 nan 0.000 0.444 46 P HA -0.089 nan 4.420 nan 0.000 0.215 46 P C 1.338 178.648 177.300 0.017 0.000 1.153 46 P CA 1.765 64.875 63.100 0.016 0.000 0.853 46 P CB -0.150 31.545 31.700 -0.009 0.000 0.788 47 S N -1.392 114.308 115.700 -0.001 0.000 2.607 47 S HA 0.032 4.502 4.470 0.000 0.000 0.224 47 S C 1.062 175.666 174.600 0.006 0.000 0.969 47 S CA 0.095 58.293 58.200 -0.003 0.000 0.927 47 S CB -0.638 62.552 63.200 -0.015 0.000 0.772 47 S HN 0.113 nan 8.310 nan 0.000 0.533 48 S N 0.983 116.700 115.700 0.029 0.000 2.585 48 S HA 0.150 4.620 4.470 0.000 0.000 0.273 48 S C 1.190 175.788 174.600 -0.003 0.000 1.339 48 S CA -0.461 57.758 58.200 0.032 0.000 1.028 48 S CB 0.807 64.073 63.200 0.110 0.000 0.906 48 S HN 0.395 nan 8.310 nan 0.000 0.528 49 E N 1.057 121.243 120.200 -0.024 0.000 2.153 49 E HA -0.068 4.282 4.350 0.000 0.000 0.194 49 E C 0.061 176.602 176.600 -0.099 0.000 0.988 49 E CA 0.701 57.074 56.400 -0.045 0.000 0.811 49 E CB 0.087 29.767 29.700 -0.033 0.000 0.746 49 E HN 0.459 nan 8.360 nan 0.000 0.466 50 V N 2.273 122.080 119.914 -0.179 0.000 2.521 50 V HA -0.009 4.111 4.120 0.000 0.000 0.286 50 V C 0.113 175.965 176.094 -0.403 0.000 1.034 50 V CA 0.272 62.328 62.300 -0.407 0.000 1.045 50 V CB 0.961 32.265 31.823 -0.865 0.000 0.974 50 V HN 0.060 nan 8.190 nan 0.000 0.480 51 K N 5.554 125.766 120.400 -0.314 0.000 2.127 51 K HA 0.333 4.653 4.320 0.000 0.000 0.261 51 K C -0.630 175.846 176.600 -0.206 0.000 1.129 51 K CA 0.183 56.362 56.287 -0.179 0.000 0.993 51 K CB -0.331 32.106 32.500 -0.105 0.000 1.410 51 K HN 0.421 nan 8.250 nan 0.000 0.380 52 F N 1.545 121.460 119.950 -0.058 0.000 2.456 52 F HA 0.103 4.630 4.527 0.000 0.000 0.358 52 F C 1.671 177.438 175.800 -0.055 0.000 1.095 52 F CA 0.034 58.010 58.000 -0.040 0.000 1.216 52 F CB 1.048 40.021 39.000 -0.045 0.000 1.125 52 F HN 0.363 nan 8.300 nan 0.000 0.549 53 K N 2.593 123.063 120.400 0.117 0.000 2.276 53 K HA 0.076 4.396 4.320 0.000 0.000 0.198 53 K C -0.654 175.785 176.600 -0.269 0.000 1.052 53 K CA 0.716 56.916 56.287 -0.144 0.000 0.984 53 K CB 0.329 32.654 32.500 -0.293 0.000 0.836 53 K HN 0.530 nan 8.250 nan 0.000 0.490 54 Y N -0.540 119.902 120.300 0.236 0.000 2.499 54 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 54 Y C -0.756 175.245 175.900 0.169 0.000 0.987 54 Y CA -1.069 57.169 58.100 0.229 0.000 1.044 54 Y CB 2.267 40.958 38.460 0.384 0.000 1.245 54 Y HN -0.394 nan 8.280 nan 0.000 0.461 55 V N 3.737 123.815 119.914 0.274 0.000 2.577 55 V HA 0.334 4.454 4.120 0.000 0.000 0.303 55 V C -1.327 174.866 176.094 0.166 0.000 1.042 55 V CA -0.736 61.653 62.300 0.149 0.000 0.872 55 V CB 2.083 33.933 31.823 0.046 0.000 0.998 55 V HN 0.534 nan 8.190 nan 0.000 0.423 56 L N 5.366 126.690 121.223 0.168 0.000 2.264 56 L HA 0.579 4.919 4.340 0.000 0.000 0.287 56 L C -0.165 176.698 176.870 -0.011 0.000 1.039 56 L CA 0.048 54.925 54.840 0.062 0.000 0.829 56 L CB 0.899 42.998 42.059 0.068 0.000 1.211 56 L HN 0.716 nan 8.230 nan 0.000 0.427 57 N N 4.720 123.390 118.700 -0.051 0.000 2.426 57 N HA 0.298 5.038 4.740 0.000 0.000 0.257 57 N C -0.118 175.326 175.510 -0.110 0.000 1.002 57 N CA -0.275 52.672 53.050 -0.172 0.000 0.942 57 N CB 0.738 39.231 38.487 0.010 0.000 1.112 57 N HN 0.708 nan 8.380 nan 0.000 0.499 58 L N 1.655 122.746 121.223 -0.219 0.000 2.667 58 L HA 0.217 4.558 4.340 0.000 0.000 0.232 58 L C 1.077 177.937 176.870 -0.017 0.000 1.138 58 L CA -0.249 54.532 54.840 -0.098 0.000 0.921 58 L CB -0.517 41.466 42.059 -0.127 0.000 1.180 58 L HN 0.587 nan 8.230 nan 0.000 0.487 62 K N 1.598 121.946 120.400 -0.087 0.000 2.382 62 K HA 0.298 4.618 4.320 0.000 0.000 0.275 62 K C -0.773 175.825 176.600 -0.004 0.000 1.009 62 K CA 0.070 56.220 56.287 -0.228 0.000 0.970 62 K CB 0.463 32.972 32.500 0.015 0.000 0.934 62 K HN 0.447 nan 8.250 nan 0.000 0.479 63 Y N -1.169 119.081 120.300 -0.084 0.000 2.615 63 Y HA 0.543 5.093 4.550 0.000 0.000 0.341 63 Y C -0.790 175.092 175.900 -0.030 0.000 1.089 63 Y CA -1.207 56.880 58.100 -0.021 0.000 1.049 63 Y CB 1.190 39.659 38.460 0.016 0.000 1.296 63 Y HN 0.560 nan 8.280 nan 0.000 0.470 64 T N 0.115 114.759 114.554 0.151 0.000 2.932 64 T HA 0.727 5.077 4.350 0.000 0.000 0.289 64 T C -1.175 173.624 174.700 0.165 0.000 1.039 64 T CA -0.894 61.244 62.100 0.063 0.000 1.024 64 T CB 1.530 70.417 68.868 0.032 0.000 1.090 64 T HN 0.786 nan 8.240 nan 0.000 0.496 65 L N 3.475 124.753 121.223 0.092 0.000 2.280 65 L HA 0.365 4.705 4.340 0.000 0.000 0.287 65 L C -1.280 175.608 176.870 0.029 0.000 1.023 65 L CA -2.241 52.641 54.840 0.069 0.000 0.819 65 L CB 1.517 43.610 42.059 0.056 0.000 1.212 65 L HN 0.590 nan 8.230 nan 0.000 0.420 66 P HA -0.235 nan 4.420 nan 0.000 0.228 66 P C -0.377 176.928 177.300 0.007 0.000 0.821 66 P CA 1.406 64.513 63.100 0.011 0.000 1.093 66 P CB -0.102 31.600 31.700 0.002 0.000 0.688 67 N N -0.509 118.192 118.700 0.002 0.000 2.816 67 N HA 0.352 5.092 4.740 0.000 0.000 0.236 67 N C -0.684 174.825 175.510 -0.001 0.000 1.076 67 N CA -0.548 52.502 53.050 0.001 0.000 0.902 67 N CB 0.792 39.279 38.487 -0.000 0.000 1.149 67 N HN 0.154 nan 8.380 nan 0.000 0.506 68 S N 1.285 116.985 115.700 0.000 0.000 2.569 68 S HA 0.319 4.789 4.470 0.000 0.000 0.280 68 S C 0.220 174.817 174.600 -0.003 0.000 1.111 68 S CA -0.837 57.363 58.200 0.000 0.000 0.887 68 S CB 1.712 64.915 63.200 0.004 0.000 1.095 68 S HN 0.329 nan 8.310 nan 0.000 0.476 69 N N 1.283 119.979 118.700 -0.006 0.000 2.331 69 N HA 0.091 4.831 4.740 0.000 0.000 0.180 69 N C 0.484 175.976 175.510 -0.029 0.000 1.019 69 N CA 0.475 53.514 53.050 -0.018 0.000 0.881 69 N CB -0.626 37.847 38.487 -0.022 0.000 0.972 69 N HN 0.702 nan 8.380 nan 0.000 0.435 70 I N 2.045 122.606 120.570 -0.015 0.000 2.989 70 I HA -0.187 3.983 4.170 0.000 0.000 0.311 70 I C 1.043 177.145 176.117 -0.025 0.000 1.221 70 I CA 0.587 61.877 61.300 -0.017 0.000 1.449 70 I CB -0.030 37.981 38.000 0.019 0.000 1.325 70 I HN 0.113 nan 8.210 nan 0.000 0.557 71 N N 7.487 126.161 118.700 -0.043 0.000 2.414 71 N HA 0.324 5.064 4.740 0.000 0.000 0.256 71 N C -0.701 174.868 175.510 0.098 0.000 1.029 71 N CA -0.695 52.369 53.050 0.024 0.000 0.948 71 N CB 0.659 39.171 38.487 0.041 0.000 1.102 71 N HN 0.453 nan 8.380 nan 0.000 0.496 72 I N 5.724 126.302 120.570 0.013 0.000 2.276 72 I HA 0.229 4.399 4.170 0.000 0.000 0.290 72 I C 0.434 176.518 176.117 -0.054 0.000 1.109 72 I CA -0.433 60.837 61.300 -0.051 0.000 1.229 72 I CB 0.292 38.156 38.000 -0.227 0.000 1.452 72 I HN 0.370 nan 8.210 nan 0.000 0.497 73 I N 5.218 125.778 120.570 -0.016 0.000 2.618 73 I HA 0.029 4.199 4.170 0.000 0.000 0.284 73 I C 0.481 176.570 176.117 -0.046 0.000 1.146 73 I CA 0.232 61.483 61.300 -0.081 0.000 1.425 73 I CB 0.178 38.031 38.000 -0.244 0.000 1.383 73 I HN 0.614 nan 8.210 nan 0.000 0.562 74 H N 7.481 126.458 119.070 -0.157 0.000 2.539 74 H HA 0.557 5.113 4.556 0.000 0.000 0.332 74 H C -0.985 174.257 175.328 -0.144 0.000 1.031 74 H CA -0.825 55.136 56.048 -0.145 0.000 1.206 74 H CB 1.228 30.913 29.762 -0.129 0.000 1.446 74 H HN 0.503 nan 8.280 nan 0.000 0.496 75 I N 8.320 128.868 120.570 -0.036 0.000 2.641 75 I HA 0.200 4.371 4.170 0.000 0.000 0.275 75 I C -2.553 173.421 176.117 -0.237 0.000 1.129 75 I CA -1.954 59.200 61.300 -0.245 0.000 1.094 75 I CB 1.666 39.493 38.000 -0.288 0.000 1.232 75 I HN 0.434 nan 8.210 nan 0.000 0.503 76 P HA 0.284 nan 4.420 nan 0.000 0.276 76 P C -0.847 176.363 177.300 -0.150 0.000 1.243 76 P CA 0.152 63.195 63.100 -0.095 0.000 0.768 76 P CB 1.069 32.716 31.700 -0.088 0.000 0.856 77 L N 2.877 124.040 121.223 -0.099 0.000 2.341 77 L HA 0.534 4.874 4.340 0.000 0.000 0.267 77 L C -0.013 176.876 176.870 0.032 0.000 1.009 77 L CA -1.460 53.332 54.840 -0.079 0.000 0.819 77 L CB 2.286 44.256 42.059 -0.148 0.000 1.323 77 L HN 0.038 nan 8.230 nan 0.000 0.425 78 V N 0.450 120.412 119.914 0.080 0.000 2.439 78 V HA 0.128 4.248 4.120 0.000 0.000 0.282 78 V C -0.304 175.908 176.094 0.196 0.000 1.039 78 V CA -0.284 62.080 62.300 0.107 0.000 0.913 78 V CB 1.507 33.378 31.823 0.080 0.000 0.983 78 V HN 0.633 nan 8.190 nan 0.000 0.460 79 D N 4.506 124.984 120.400 0.130 0.000 2.558 79 D HA 0.278 4.918 4.640 0.000 0.000 0.221 79 D C -0.316 175.941 176.300 -0.072 0.000 1.143 79 D CA -0.117 53.926 54.000 0.072 0.000 1.010 79 D CB 0.000 40.827 40.800 0.044 0.000 1.068 79 D HN 0.796 nan 8.370 nan 0.000 0.511 80 D N -1.390 118.956 120.400 -0.090 0.000 2.752 80 D HA 0.141 4.781 4.640 0.000 0.000 0.313 80 D C 0.503 176.717 176.300 -0.144 0.000 1.225 80 D CA -0.534 53.394 54.000 -0.119 0.000 0.976 80 D CB 0.224 41.003 40.800 -0.035 0.000 1.443 80 D HN -0.041 nan 8.370 nan 0.000 0.515 81 T N -3.813 110.688 114.554 -0.090 0.000 3.163 81 T HA 0.153 4.503 4.350 0.000 0.000 0.252 81 T C 1.100 175.808 174.700 0.015 0.000 1.056 81 T CA 0.848 62.915 62.100 -0.056 0.000 0.947 81 T CB -0.796 68.039 68.868 -0.056 0.000 1.016 81 T HN 0.554 nan 8.240 nan 0.000 0.554 82 T N -0.887 113.686 114.554 0.032 0.000 3.023 82 T HA 0.185 4.535 4.350 0.000 0.000 0.253 82 T C 0.890 175.633 174.700 0.071 0.000 1.038 82 T CA 0.169 62.295 62.100 0.043 0.000 0.962 82 T CB -0.141 68.743 68.868 0.026 0.000 1.018 82 T HN 0.515 nan 8.240 nan 0.000 0.521 83 T N 0.499 115.127 114.554 0.124 0.000 2.837 83 T HA 0.414 4.764 4.350 0.000 0.000 0.285 83 T C -0.674 174.108 174.700 0.135 0.000 0.984 83 T CA -0.782 61.398 62.100 0.133 0.000 1.049 83 T CB 1.429 70.388 68.868 0.152 0.000 0.947 83 T HN 0.070 nan 8.240 nan 0.000 0.472 84 D N 2.276 122.710 120.400 0.057 0.000 2.343 84 D HA 0.139 4.779 4.640 0.000 0.000 0.255 84 D C 1.031 177.304 176.300 -0.046 0.000 1.187 84 D CA -0.843 53.149 54.000 -0.014 0.000 0.875 84 D CB 0.359 41.123 40.800 -0.059 0.000 1.136 84 D HN 0.704 nan 8.370 nan 0.000 0.469 85 I N 0.837 121.301 120.570 -0.178 0.000 4.181 85 I HA 0.087 4.257 4.170 0.000 0.000 0.331 85 I C 1.767 177.454 176.117 -0.716 0.000 1.312 85 I CA -0.190 60.943 61.300 -0.280 0.000 1.146 85 I CB 0.017 37.707 38.000 -0.516 0.000 1.074 85 I HN 0.246 nan 8.210 nan 0.000 0.402 86 S N 3.228 118.443 115.700 -0.808 0.000 2.383 86 S HA -0.280 4.190 4.470 0.000 0.000 0.229 86 S C 2.076 176.301 174.600 -0.625 0.000 1.030 86 S CA 1.712 59.258 58.200 -1.088 0.000 1.002 86 S CB -0.757 62.282 63.200 -0.269 0.000 0.829 86 S HN 0.744 nan 8.310 nan 0.000 0.467 87 K N 0.201 120.339 120.400 -0.436 0.000 2.360 87 K HA -0.139 4.181 4.320 0.000 0.000 0.201 87 K C 1.171 177.521 176.600 -0.418 0.000 1.046 87 K CA 1.352 57.402 56.287 -0.395 0.000 0.945 87 K CB -0.516 31.715 32.500 -0.449 0.000 0.750 87 K HN 0.544 nan 8.250 nan 0.000 0.464 88 Y N -0.367 119.772 120.300 -0.270 0.000 2.500 88 Y HA 0.118 4.668 4.550 0.000 0.000 0.270 88 Y C 1.548 177.446 175.900 -0.004 0.000 1.134 88 Y CA -0.320 57.690 58.100 -0.149 0.000 1.293 88 Y CB -0.031 38.325 38.460 -0.173 0.000 1.063 88 Y HN -0.123 nan 8.280 nan 0.000 0.534 89 F N 0.998 121.038 119.950 0.151 0.000 2.025 89 F HA -0.268 4.259 4.527 0.000 0.000 0.297 89 F C 2.067 177.972 175.800 0.174 0.000 1.132 89 F CA 1.367 59.471 58.000 0.174 0.000 1.191 89 F CB -1.063 38.045 39.000 0.180 0.000 0.963 89 F HN 0.058 nan 8.300 nan 0.000 0.481 90 D N 0.070 120.672 120.400 0.337 0.000 2.123 90 D HA -0.165 4.475 4.640 0.000 0.000 0.196 90 D C 1.912 178.326 176.300 0.191 0.000 0.992 90 D CA 1.588 55.724 54.000 0.227 0.000 0.833 90 D CB -0.518 40.366 40.800 0.140 0.000 0.954 90 D HN 0.242 nan 8.370 nan 0.000 0.455 91 D N -0.177 120.321 120.400 0.163 0.000 2.117 91 D HA -0.079 4.561 4.640 0.000 0.000 0.198 91 D C 2.265 178.670 176.300 0.175 0.000 0.982 91 D CA 0.361 54.444 54.000 0.140 0.000 0.828 91 D CB -0.180 40.681 40.800 0.101 0.000 0.967 91 D HN 0.070 nan 8.370 nan 0.000 0.464 92 V N 1.186 121.222 119.914 0.203 0.000 2.453 92 V HA -0.188 3.932 4.120 0.000 0.000 0.247 92 V C 2.671 178.894 176.094 0.215 0.000 1.048 92 V CA 2.088 64.511 62.300 0.206 0.000 1.049 92 V CB -0.724 31.213 31.823 0.191 0.000 0.672 92 V HN 0.373 nan 8.190 nan 0.000 0.457 93 T N -1.390 113.309 114.554 0.240 0.000 2.857 93 T HA -0.040 4.310 4.350 0.000 0.000 0.266 93 T C 1.958 176.774 174.700 0.194 0.000 1.048 93 T CA 1.245 63.496 62.100 0.253 0.000 1.139 93 T CB -0.372 68.697 68.868 0.336 0.000 0.874 93 T HN 0.411 nan 8.240 nan 0.000 0.455 94 A N 1.174 124.102 122.820 0.180 0.000 1.902 94 A HA 0.087 4.407 4.320 0.000 0.000 0.217 94 A C 2.047 179.688 177.584 0.095 0.000 1.181 94 A CA 1.519 53.636 52.037 0.135 0.000 0.623 94 A CB -1.165 17.912 19.000 0.127 0.000 0.818 94 A HN 0.537 nan 8.150 nan 0.000 0.443 95 F N 0.333 120.266 119.950 -0.027 0.000 2.075 95 F HA -0.153 4.374 4.527 0.000 0.000 0.297 95 F C 1.788 177.497 175.800 -0.151 0.000 1.113 95 F CA 1.609 59.548 58.000 -0.100 0.000 1.218 95 F CB -0.408 38.515 39.000 -0.128 0.000 0.984 95 F HN 0.135 nan 8.300 nan 0.000 0.472 96 L N 0.159 121.165 121.223 -0.362 0.000 2.012 96 L HA -0.220 4.120 4.340 0.000 0.000 0.210 96 L C 2.893 179.457 176.870 -0.510 0.000 1.073 96 L CA 2.070 56.520 54.840 -0.650 0.000 0.748 96 L CB -1.760 39.732 42.059 -0.946 0.000 0.891 96 L HN 0.336 nan 8.230 nan 0.000 0.431 97 S N -0.852 114.740 115.700 -0.180 0.000 2.374 97 S HA -0.295 4.175 4.470 0.000 0.000 0.227 97 S C 2.170 176.753 174.600 -0.028 0.000 1.037 97 S CA 1.850 60.105 58.200 0.091 0.000 1.024 97 S CB -0.167 63.137 63.200 0.173 0.000 0.861 97 S HN 0.431 nan 8.310 nan 0.000 0.456 98 K N -0.148 120.182 120.400 -0.117 0.000 2.063 98 K HA -0.118 4.202 4.320 0.000 0.000 0.208 98 K C 2.218 178.723 176.600 -0.158 0.000 1.048 98 K CA 1.778 57.992 56.287 -0.121 0.000 0.928 98 K CB -0.473 31.949 32.500 -0.129 0.000 0.713 98 K HN 0.488 nan 8.250 nan 0.000 0.442 99 C N 1.358 120.468 119.300 -0.317 0.000 2.422 99 C HA -0.061 4.399 4.460 0.000 0.000 0.279 99 C C 2.173 177.118 174.990 -0.074 0.000 1.305 99 C CA 0.585 59.468 59.018 -0.225 0.000 1.757 99 C CB -0.757 26.766 27.740 -0.361 0.000 1.962 99 C HN 0.561 nan 8.230 nan 0.000 0.499 100 D N 0.069 120.438 120.400 -0.053 0.000 2.194 100 D HA -0.074 4.566 4.640 0.000 0.000 0.204 100 D C 2.324 178.638 176.300 0.024 0.000 0.964 100 D CA 1.009 55.023 54.000 0.023 0.000 0.846 100 D CB -0.219 40.641 40.800 0.100 0.000 0.962 100 D HN 0.618 nan 8.370 nan 0.000 0.490 101 Q N 0.085 119.893 119.800 0.013 0.000 2.020 101 Q HA 0.034 4.374 4.340 0.000 0.000 0.198 101 Q C 1.529 177.538 176.000 0.016 0.000 0.974 101 Q CA 0.764 56.577 55.803 0.017 0.000 0.829 101 Q CB 0.005 28.753 28.738 0.016 0.000 0.894 101 Q HN 0.149 nan 8.270 nan 0.000 0.433 102 R N 1.536 122.045 120.500 0.015 0.000 2.340 102 R HA 0.088 4.428 4.340 0.000 0.000 0.215 102 R C -0.238 176.080 176.300 0.031 0.000 1.017 102 R CA -0.065 56.051 56.100 0.027 0.000 1.111 102 R CB -0.458 29.867 30.300 0.041 0.000 1.049 102 R HN 0.254 nan 8.270 nan 0.000 0.490 103 N N 2.553 121.268 118.700 0.025 0.000 2.700 103 N HA -0.189 4.551 4.740 0.000 0.000 0.265 103 N C -1.157 174.375 175.510 0.036 0.000 0.975 103 N CA 1.172 54.238 53.050 0.027 0.000 0.800 103 N CB -0.544 37.955 38.487 0.018 0.000 0.908 103 N HN 0.548 nan 8.380 nan 0.000 0.551 104 E N 0.497 120.733 120.200 0.059 0.000 2.101 104 E HA 0.290 4.640 4.350 0.000 0.000 0.260 104 E C -2.464 174.222 176.600 0.143 0.000 0.897 104 E CA -1.737 54.720 56.400 0.096 0.000 0.744 104 E CB 0.997 30.798 29.700 0.169 0.000 1.140 104 E HN 0.104 nan 8.360 nan 0.000 0.419 105 P HA -0.104 nan 4.420 nan 0.000 0.264 105 P C -0.945 176.619 177.300 0.441 0.000 1.183 105 P CA 0.109 63.298 63.100 0.148 0.000 0.763 105 P CB 0.602 32.151 31.700 -0.251 0.000 0.807 106 V N 5.316 125.592 119.914 0.603 0.000 2.888 106 V HA 0.504 4.624 4.120 0.000 0.000 0.309 106 V C -1.638 174.807 176.094 0.586 0.000 1.114 106 V CA -0.954 61.698 62.300 0.587 0.000 0.940 106 V CB 2.054 34.081 31.823 0.340 0.000 1.021 106 V HN 0.342 nan 8.190 nan 0.000 0.426 107 L N 7.067 128.441 121.223 0.252 0.000 2.319 107 L HA 0.658 4.998 4.340 0.000 0.000 0.281 107 L C -1.162 175.807 176.870 0.165 0.000 1.005 107 L CA -0.465 54.423 54.840 0.080 0.000 0.828 107 L CB 1.802 43.571 42.059 -0.484 0.000 1.227 107 L HN 0.586 nan 8.230 nan 0.000 0.415 108 V N 4.972 125.011 119.914 0.208 0.000 2.370 108 V HA 0.407 4.527 4.120 0.000 0.000 0.279 108 V C -0.394 175.821 176.094 0.202 0.000 1.029 108 V CA -0.465 61.941 62.300 0.176 0.000 0.870 108 V CB 1.236 33.152 31.823 0.154 0.000 0.984 108 V HN 0.924 nan 8.190 nan 0.000 0.451 109 H N 2.810 121.931 119.070 0.085 0.000 2.980 109 H HA 0.847 5.403 4.556 0.000 0.000 0.367 109 H C -0.226 175.168 175.328 0.110 0.000 1.206 109 H CA -0.503 55.598 56.048 0.089 0.000 1.126 109 H CB 1.567 31.360 29.762 0.053 0.000 1.838 109 H HN 0.745 nan 8.280 nan 0.000 0.552 110 C N 0.323 119.664 119.300 0.069 0.000 3.680 110 C HA 0.937 5.397 4.460 0.000 0.000 0.341 110 C C 1.999 177.157 174.990 0.280 0.000 3.788 110 C CA 0.051 59.103 59.018 0.056 0.000 1.552 110 C CB 0.842 28.618 27.740 0.061 0.000 4.276 110 C HN 1.049 nan 8.230 nan 0.000 0.531 111 A N 0.463 123.389 122.820 0.177 0.000 1.832 111 A HA 0.367 4.687 4.320 0.000 0.000 0.214 111 A C 2.151 179.826 177.584 0.151 0.000 1.204 111 A CA 2.311 54.438 52.037 0.150 0.000 0.606 111 A CB -1.454 17.558 19.000 0.019 0.000 0.849 111 A HN 1.713 nan 8.150 nan 0.000 0.445 112 A N -2.096 120.790 122.820 0.109 0.000 2.238 112 A HA 0.435 4.755 4.320 0.000 0.000 0.210 112 A C 1.676 179.330 177.584 0.117 0.000 1.179 112 A CA 1.147 53.242 52.037 0.096 0.000 0.827 112 A CB -0.786 18.254 19.000 0.066 0.000 0.856 112 A HN 1.999 nan 8.150 nan 0.000 0.488 113 G N -1.398 107.488 108.800 0.145 0.000 2.176 113 G HA2 -0.233 3.728 3.960 0.000 0.000 0.252 113 G HA3 -0.233 3.728 3.960 0.000 0.000 0.252 113 G C 0.660 175.652 174.900 0.153 0.000 1.024 113 G CA 0.599 45.793 45.100 0.157 0.000 0.755 113 G HN 0.690 nan 8.290 nan 0.000 0.507 114 V N -0.687 119.304 119.914 0.128 0.000 2.840 114 V HA 0.109 4.229 4.120 0.000 0.000 0.234 114 V C 2.171 178.310 176.094 0.075 0.000 1.159 114 V CA 1.507 63.877 62.300 0.116 0.000 1.194 114 V CB -0.168 31.708 31.823 0.089 0.000 0.971 114 V HN 0.335 nan 8.190 nan 0.000 0.494 115 N N 0.468 119.231 118.700 0.105 0.000 2.324 115 N HA 0.064 4.804 4.740 0.000 0.000 0.192 115 N C 1.898 177.600 175.510 0.319 0.000 1.046 115 N CA 0.841 54.003 53.050 0.186 0.000 0.898 115 N CB -0.214 38.345 38.487 0.119 0.000 1.079 115 N HN 0.234 nan 8.380 nan 0.000 0.456 116 R N 1.212 121.907 120.500 0.326 0.000 2.097 116 R HA -0.095 4.245 4.340 0.000 0.000 0.236 116 R C 2.536 178.870 176.300 0.056 0.000 1.135 116 R CA 2.188 58.391 56.100 0.172 0.000 0.934 116 R CB -0.510 29.860 30.300 0.118 0.000 0.846 116 R HN 0.341 nan 8.270 nan 0.000 0.431 117 S N -0.082 115.664 115.700 0.077 0.000 2.368 117 S HA -0.099 4.371 4.470 0.000 0.000 0.225 117 S C 2.255 176.922 174.600 0.112 0.000 1.030 117 S CA 1.084 59.336 58.200 0.086 0.000 0.999 117 S CB -0.941 62.329 63.200 0.118 0.000 0.844 117 S HN 0.502 nan 8.310 nan 0.000 0.459 118 G N 2.425 111.278 108.800 0.088 0.000 2.440 118 G HA2 0.161 4.122 3.960 0.000 0.000 0.218 118 G HA3 0.161 4.122 3.960 0.000 0.000 0.218 118 G C 0.776 175.602 174.900 -0.123 0.000 1.154 118 G CA 0.751 45.835 45.100 -0.027 0.000 0.767 118 G HN 0.905 nan 8.290 nan 0.000 0.552 122 L N 2.012 123.354 121.223 0.198 0.000 2.046 122 L HA 0.036 4.376 4.340 0.000 0.000 0.208 122 L C 2.464 179.288 176.870 -0.077 0.000 1.077 122 L CA 2.753 57.663 54.840 0.116 0.000 0.747 122 L CB -0.958 41.148 42.059 0.078 0.000 0.896 122 L HN 0.292 nan 8.230 nan 0.000 0.432 123 A N -1.505 121.238 122.820 -0.129 0.000 1.902 123 A HA -0.285 4.035 4.320 0.000 0.000 0.217 123 A C 2.302 179.678 177.584 -0.346 0.000 1.181 123 A CA 1.755 53.520 52.037 -0.452 0.000 0.623 123 A CB -1.179 17.641 19.000 -0.301 0.000 0.818 123 A HN 0.618 nan 8.150 nan 0.000 0.443 124 Y N 0.506 120.718 120.300 -0.147 0.000 2.128 124 Y HA -0.043 4.507 4.550 0.000 0.000 0.284 124 Y C 1.045 176.887 175.900 -0.096 0.000 1.154 124 Y CA 0.683 58.741 58.100 -0.069 0.000 1.149 124 Y CB -0.625 37.844 38.460 0.016 0.000 0.976 124 Y HN 0.224 nan 8.280 nan 0.000 0.505 128 K N 2.498 122.747 120.400 -0.252 0.000 2.362 128 K HA 0.195 4.515 4.320 0.000 0.000 0.200 128 K C 0.520 176.969 176.600 -0.251 0.000 1.046 128 K CA 0.489 56.622 56.287 -0.257 0.000 0.952 128 K CB -0.975 31.296 32.500 -0.382 0.000 0.753 128 K HN 0.608 nan 8.250 nan 0.000 0.466 129 N N 2.373 120.904 118.700 -0.282 0.000 2.429 129 N HA -0.089 4.651 4.740 0.000 0.000 0.271 129 N C 0.538 175.882 175.510 -0.276 0.000 1.272 129 N CA 0.373 53.166 53.050 -0.429 0.000 0.921 129 N CB 0.345 38.526 38.487 -0.510 0.000 1.128 129 N HN 0.165 nan 8.380 nan 0.000 0.481 130 K N 1.663 121.897 120.400 -0.277 0.000 2.481 130 K HA 0.244 4.564 4.320 0.000 0.000 0.210 130 K C 0.290 176.794 176.600 -0.161 0.000 1.161 130 K CA -0.259 55.925 56.287 -0.172 0.000 1.023 130 K CB 0.511 32.937 32.500 -0.124 0.000 0.971 130 K HN 0.209 nan 8.250 nan 0.000 0.577 131 E N 1.523 121.591 120.200 -0.221 0.000 2.256 131 E HA 0.079 4.429 4.350 0.000 0.000 0.198 131 E C 0.226 176.745 176.600 -0.136 0.000 0.908 131 E CA 0.631 56.937 56.400 -0.157 0.000 0.915 131 E CB 0.921 30.535 29.700 -0.143 0.000 0.890 131 E HN 0.310 nan 8.360 nan 0.000 0.484 132 S N 1.246 116.827 115.700 -0.199 0.000 2.621 132 S HA 0.527 4.997 4.470 0.000 0.000 0.302 132 S C 0.094 174.654 174.600 -0.066 0.000 1.093 132 S CA -1.053 57.082 58.200 -0.109 0.000 1.017 132 S CB 1.526 64.676 63.200 -0.085 0.000 1.077 132 S HN 0.126 nan 8.310 nan 0.000 0.517 133 L N -0.824 120.404 121.223 0.008 0.000 2.462 133 L HA 0.517 4.857 4.340 0.000 0.000 0.272 133 L C -2.702 174.223 176.870 0.091 0.000 1.166 133 L CA -0.918 53.945 54.840 0.038 0.000 0.880 133 L CB -1.275 40.814 42.059 0.049 0.000 1.142 133 L HN 0.308 nan 8.230 nan 0.000 0.473 137 Y N 0.109 120.479 120.300 0.116 0.000 2.242 137 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 137 Y C 2.187 178.200 175.900 0.188 0.000 1.137 137 Y CA 2.367 60.543 58.100 0.126 0.000 1.181 137 Y CB -0.302 38.177 38.460 0.032 0.000 0.989 137 Y HN 0.384 nan 8.280 nan 0.000 0.527 138 F N -0.003 119.991 119.950 0.074 0.000 2.095 138 F HA -0.257 4.270 4.527 0.000 0.000 0.298 138 F C 1.912 177.723 175.800 0.019 0.000 1.104 138 F CA 1.876 59.884 58.000 0.013 0.000 1.232 138 F CB -0.567 38.462 39.000 0.049 0.000 0.987 138 F HN 0.007 nan 8.300 nan 0.000 0.475 139 L N -1.077 120.257 121.223 0.185 0.000 2.056 139 L HA -0.224 4.116 4.340 0.000 0.000 0.207 139 L C 2.403 179.339 176.870 0.110 0.000 1.078 139 L CA 1.556 56.482 54.840 0.142 0.000 0.749 139 L CB -1.048 41.161 42.059 0.250 0.000 0.901 139 L HN 0.284 nan 8.230 nan 0.000 0.433 140 Y N 0.386 120.676 120.300 -0.016 0.000 2.145 140 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 140 Y C 2.362 178.200 175.900 -0.103 0.000 1.145 140 Y CA 1.633 59.732 58.100 -0.002 0.000 1.148 140 Y CB -0.426 38.024 38.460 -0.016 0.000 0.981 140 Y HN -0.171 nan 8.280 nan 0.000 0.507 141 V N -0.138 119.507 119.914 -0.450 0.000 2.295 141 V HA -0.302 3.818 4.120 0.000 0.000 0.246 141 V C 2.112 177.935 176.094 -0.452 0.000 1.049 141 V CA 2.210 64.168 62.300 -0.571 0.000 1.024 141 V CB -1.163 30.296 31.823 -0.607 0.000 0.648 141 V HN 0.597 nan 8.190 nan 0.000 0.447 142 Y N 0.521 120.529 120.300 -0.487 0.000 2.097 142 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 142 Y C 2.767 178.459 175.900 -0.347 0.000 1.152 142 Y CA 2.283 60.141 58.100 -0.403 0.000 1.136 142 Y CB -0.366 37.664 38.460 -0.717 0.000 0.975 142 Y HN 0.343 nan 8.280 nan 0.000 0.498 143 H N -0.349 118.632 119.070 -0.150 0.000 2.395 143 H HA 0.027 4.583 4.556 0.000 0.000 0.299 143 H C 1.593 176.818 175.328 -0.172 0.000 1.070 143 H CA 0.990 56.947 56.048 -0.151 0.000 1.356 143 H CB -0.608 29.072 29.762 -0.137 0.000 1.401 143 H HN 0.345 nan 8.280 nan 0.000 0.524 147 D N 1.525 121.887 120.400 -0.064 0.000 2.144 147 D HA -0.137 4.503 4.640 0.000 0.000 0.199 147 D C 1.728 178.025 176.300 -0.004 0.000 0.984 147 D CA 1.200 55.221 54.000 0.035 0.000 0.834 147 D CB 0.045 40.900 40.800 0.091 0.000 0.955 147 D HN 0.159 nan 8.370 nan 0.000 0.465 148 L N 1.002 122.177 121.223 -0.080 0.000 1.988 148 L HA -0.093 4.247 4.340 0.000 0.000 0.207 148 L C 2.110 178.949 176.870 -0.051 0.000 1.071 148 L CA 1.725 56.520 54.840 -0.075 0.000 0.744 148 L CB -0.144 41.843 42.059 -0.119 0.000 0.893 148 L HN -0.126 nan 8.230 nan 0.000 0.433 149 R N -1.105 119.350 120.500 -0.076 0.000 2.200 149 R HA 0.194 4.534 4.340 0.000 0.000 0.208 149 R C 1.554 177.865 176.300 0.018 0.000 1.033 149 R CA 0.763 56.852 56.100 -0.019 0.000 1.000 149 R CB -0.141 30.156 30.300 -0.005 0.000 0.906 149 R HN 0.630 nan 8.270 nan 0.000 0.462 150 G N 0.385 109.198 108.800 0.021 0.000 2.279 150 G HA2 -0.243 3.717 3.960 0.000 0.000 0.223 150 G HA3 -0.243 3.717 3.960 0.000 0.000 0.223 150 G C 0.058 174.998 174.900 0.068 0.000 1.015 150 G CA -0.122 45.009 45.100 0.051 0.000 0.621 150 G HN 0.684 nan 8.290 nan 0.000 0.506 151 A N -1.113 121.753 122.820 0.076 0.000 2.577 151 A HA 0.833 5.153 4.320 0.000 0.000 0.297 151 A C -1.516 176.174 177.584 0.177 0.000 1.060 151 A CA 0.126 52.224 52.037 0.102 0.000 0.697 151 A CB 1.549 20.603 19.000 0.091 0.000 1.281 151 A HN 1.790 nan 8.150 nan 0.000 0.402 152 F N 1.582 121.489 119.950 -0.072 0.000 2.651 152 F HA 0.425 4.952 4.527 0.000 0.000 0.327 152 F C 0.200 176.001 175.800 0.001 0.000 1.133 152 F CA 0.201 58.137 58.000 -0.106 0.000 1.076 152 F CB 1.549 40.364 39.000 -0.308 0.000 1.315 152 F HN 1.655 nan 8.300 nan 0.000 0.499 153 V N 6.851 126.525 119.914 -0.399 0.000 5.730 153 V HA -0.246 3.874 4.120 0.000 0.000 0.132 153 V C 0.625 176.776 176.094 0.096 0.000 0.734 153 V CA 1.700 63.914 62.300 -0.143 0.000 0.496 153 V CB -0.398 31.293 31.823 -0.220 0.000 0.199 153 V HN 0.869 nan 8.190 nan 0.000 0.350 154 E N 2.103 122.344 120.200 0.068 0.000 2.285 154 E HA -0.031 4.319 4.350 0.000 0.000 0.194 154 E C 1.147 177.748 176.600 0.001 0.000 0.997 154 E CA 0.483 56.931 56.400 0.079 0.000 0.845 154 E CB -0.239 29.495 29.700 0.056 0.000 0.782 154 E HN 0.941 nan 8.360 nan 0.000 0.491 155 N N 2.878 121.530 118.700 -0.080 0.000 2.429 155 N HA -0.035 4.705 4.740 0.000 0.000 0.271 155 N C -1.622 173.829 175.510 -0.099 0.000 1.272 155 N CA -1.069 51.850 53.050 -0.218 0.000 0.921 155 N CB 1.169 39.273 38.487 -0.638 0.000 1.128 155 N HN -0.116 nan 8.380 nan 0.000 0.481 156 P HA -0.112 nan 4.420 nan 0.000 0.219 156 P C 1.349 178.671 177.300 0.036 0.000 1.150 156 P CA 0.755 63.850 63.100 -0.009 0.000 0.814 156 P CB 0.275 31.964 31.700 -0.018 0.000 0.787 157 S N -0.984 114.725 115.700 0.016 0.000 2.356 157 S HA -0.145 4.325 4.470 0.000 0.000 0.223 157 S C 1.855 176.631 174.600 0.293 0.000 1.032 157 S CA 1.031 59.296 58.200 0.108 0.000 1.005 157 S CB -0.901 62.345 63.200 0.076 0.000 0.867 157 S HN -0.145 nan 8.310 nan 0.000 0.449 158 F N 1.924 121.916 119.950 0.070 0.000 2.134 158 F HA 0.070 4.597 4.527 0.000 0.000 0.299 158 F C 2.351 178.241 175.800 0.149 0.000 1.097 158 F CA 0.875 58.945 58.000 0.116 0.000 1.264 158 F CB -1.099 37.951 39.000 0.084 0.000 1.001 158 F HN 0.277 nan 8.300 nan 0.000 0.479 159 K N -0.154 120.426 120.400 0.301 0.000 2.063 159 K HA -0.203 4.117 4.320 0.000 0.000 0.208 159 K C 2.301 179.015 176.600 0.189 0.000 1.048 159 K CA 1.288 57.719 56.287 0.241 0.000 0.928 159 K CB -0.242 32.343 32.500 0.141 0.000 0.713 159 K HN 0.128 nan 8.250 nan 0.000 0.442 160 R N 1.475 122.060 120.500 0.141 0.000 2.070 160 R HA -0.189 4.151 4.340 0.000 0.000 0.233 160 R C 2.238 178.609 176.300 0.119 0.000 1.137 160 R CA 1.780 57.930 56.100 0.084 0.000 0.945 160 R CB -0.100 30.241 30.300 0.069 0.000 0.845 160 R HN 0.268 nan 8.270 nan 0.000 0.430 161 Q N 0.069 119.991 119.800 0.203 0.000 2.112 161 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 161 Q C 2.195 178.394 176.000 0.331 0.000 0.987 161 Q CA 1.960 57.922 55.803 0.266 0.000 0.858 161 Q CB -0.163 28.755 28.738 0.300 0.000 0.905 161 Q HN 0.448 nan 8.270 nan 0.000 0.420 162 I N 0.151 120.914 120.570 0.321 0.000 2.252 162 I HA -0.282 3.888 4.170 0.000 0.000 0.245 162 I C 2.109 178.324 176.117 0.164 0.000 1.102 162 I CA 1.023 62.465 61.300 0.237 0.000 1.385 162 I CB -0.204 37.961 38.000 0.274 0.000 1.064 162 I HN 0.203 nan 8.210 nan 0.000 0.414 163 I N 0.672 121.252 120.570 0.017 0.000 2.163 163 I HA -0.319 3.851 4.170 0.000 0.000 0.243 163 I C 2.423 178.496 176.117 -0.072 0.000 1.085 163 I CA 1.670 62.870 61.300 -0.167 0.000 1.347 163 I CB -0.377 37.450 38.000 -0.288 0.000 1.044 163 I HN 0.233 nan 8.210 nan 0.000 0.408 164 E N 0.420 120.609 120.200 -0.018 0.000 2.072 164 E HA -0.273 4.077 4.350 0.000 0.000 0.191 164 E C 2.091 178.657 176.600 -0.057 0.000 0.985 164 E CA 1.179 57.565 56.400 -0.023 0.000 0.801 164 E CB -0.005 29.700 29.700 0.009 0.000 0.750 164 E HN 0.258 nan 8.360 nan 0.000 0.452 165 K N -0.107 120.244 120.400 -0.082 0.000 2.062 165 K HA -0.121 4.199 4.320 0.000 0.000 0.205 165 K C 1.148 177.457 176.600 -0.486 0.000 1.051 165 K CA 1.356 57.452 56.287 -0.319 0.000 0.941 165 K CB 0.017 32.228 32.500 -0.481 0.000 0.719 165 K HN 0.133 nan 8.250 nan 0.000 0.440 166 Y N -1.445 118.822 120.300 -0.056 0.000 2.462 166 Y HA 0.198 4.748 4.550 0.000 0.000 0.253 166 Y C 1.528 177.409 175.900 -0.033 0.000 1.095 166 Y CA -0.137 57.937 58.100 -0.043 0.000 1.283 166 Y CB 0.854 39.293 38.460 -0.035 0.000 1.138 166 Y HN -0.159 nan 8.280 nan 0.000 0.522 167 V N -1.472 118.469 119.914 0.046 0.000 2.743 167 V HA -0.056 4.064 4.120 0.000 0.000 0.237 167 V C 1.773 177.851 176.094 -0.027 0.000 1.113 167 V CA 0.507 62.804 62.300 -0.006 0.000 1.141 167 V CB -0.174 31.582 31.823 -0.112 0.000 0.873 167 V HN 0.060 nan 8.190 nan 0.000 0.486 168 I N 0.218 120.759 120.570 -0.049 0.000 2.133 168 I HA -0.063 4.107 4.170 0.000 0.000 0.238 168 I C 1.420 177.517 176.117 -0.034 0.000 1.074 168 I CA 0.595 61.870 61.300 -0.042 0.000 1.342 168 I CB -0.904 37.068 38.000 -0.046 0.000 1.053 168 I HN 0.315 nan 8.210 nan 0.000 0.404 169 D N 0.000 120.372 120.400 -0.046 0.000 6.856 169 D HA 0.000 4.640 4.640 0.000 0.000 0.175 169 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 169 D CB 0.000 40.748 40.800 -0.088 0.000 0.688 169 D HN 0.000 nan 8.370 nan 0.000 0.683