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 2efe_1_D DATA FIRST_RESID 8 DATA SEQUENCE SINAKLVLLG DVGAGKSSLV LRFVKDQFVE FQESTIGAAF FSQTLAVNDA DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAAAAI IVFDVTNQAS FERAKKWVQE DATA SEQUENCE LQAQGNPNMV MALAGNKSDL LDARKVTAED AQTYAQENGL FFMETSAKTA DATA SEQUENCE TNVKEIFYEI ARRLP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.589 174.600 -0.018 0.000 1.055 8 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 8 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 9 I N 3.824 124.372 120.570 -0.036 0.000 2.312 9 I HA 0.455 4.625 4.170 0.001 0.000 0.290 9 I C -0.943 175.148 176.117 -0.043 0.000 1.008 9 I CA -0.470 60.807 61.300 -0.039 0.000 1.226 9 I CB 0.735 38.699 38.000 -0.060 0.000 1.371 9 I HN 0.154 nan 8.210 nan 0.000 0.468 10 N N 6.141 124.837 118.700 -0.006 0.000 2.437 10 N HA 0.548 5.289 4.740 0.001 0.000 0.259 10 N C -0.681 174.862 175.510 0.055 0.000 0.983 10 N CA -0.311 52.754 53.050 0.026 0.000 0.937 10 N CB 2.173 40.690 38.487 0.049 0.000 1.122 10 N HN 0.671 nan 8.380 nan 0.000 0.499 11 A N 2.388 125.265 122.820 0.096 0.000 2.291 11 A HA 0.278 4.598 4.320 0.001 0.000 0.311 11 A C 0.128 177.878 177.584 0.276 0.000 1.224 11 A CA -0.792 51.366 52.037 0.201 0.000 0.821 11 A CB 0.820 20.001 19.000 0.302 0.000 1.172 11 A HN 0.531 nan 8.150 nan 0.000 0.494 12 K N 3.296 123.784 120.400 0.146 0.000 2.312 12 K HA 0.478 4.798 4.320 0.001 0.000 0.287 12 K C -1.346 175.282 176.600 0.046 0.000 1.062 12 K CA -0.224 56.101 56.287 0.063 0.000 0.934 12 K CB 0.481 32.900 32.500 -0.135 0.000 1.027 12 K HN 0.710 nan 8.250 nan 0.000 0.478 13 L N 5.867 127.131 121.223 0.069 0.000 2.319 13 L HA 0.354 4.694 4.340 0.001 0.000 0.281 13 L C -1.108 175.782 176.870 0.033 0.000 1.005 13 L CA -0.888 53.953 54.840 0.001 0.000 0.828 13 L CB 1.575 43.550 42.059 -0.139 0.000 1.227 13 L HN 0.368 nan 8.230 nan 0.000 0.415 14 V N 5.523 125.440 119.914 0.004 0.000 2.567 14 V HA 0.349 4.469 4.120 0.001 0.000 0.289 14 V C 0.170 176.260 176.094 -0.007 0.000 1.049 14 V CA -0.546 61.794 62.300 0.066 0.000 0.969 14 V CB 1.477 33.337 31.823 0.063 0.000 0.995 14 V HN 0.585 nan 8.190 nan 0.000 0.471 15 L N 5.451 126.686 121.223 0.021 0.000 2.296 15 L HA 0.635 4.975 4.340 0.001 0.000 0.286 15 L C -0.637 176.143 176.870 -0.150 0.000 1.023 15 L CA -0.189 54.619 54.840 -0.054 0.000 0.812 15 L CB 1.129 43.200 42.059 0.020 0.000 1.223 15 L HN 0.410 nan 8.230 nan 0.000 0.421 16 L N 2.692 123.750 121.223 -0.274 0.000 2.370 16 L HA 1.004 5.345 4.340 0.001 0.000 0.266 16 L C 0.149 176.804 176.870 -0.358 0.000 1.002 16 L CA -0.600 53.899 54.840 -0.567 0.000 0.818 16 L CB 2.228 43.620 42.059 -1.111 0.000 1.325 16 L HN 0.771 nan 8.230 nan 0.000 0.418 17 G N 0.756 109.431 108.800 -0.208 0.000 2.345 17 G HA2 0.250 4.210 3.960 0.001 0.000 0.310 17 G HA3 0.250 4.210 3.960 0.001 0.000 0.310 17 G C -2.120 172.952 174.900 0.287 0.000 1.476 17 G CA -0.851 44.368 45.100 0.199 0.000 0.978 17 G HN 0.679 nan 8.290 nan 0.000 0.656 18 D N -0.850 119.737 120.400 0.312 0.000 2.387 18 D HA 0.497 5.138 4.640 0.001 0.000 0.251 18 D C 0.999 177.402 176.300 0.173 0.000 1.141 18 D CA -0.203 53.947 54.000 0.251 0.000 0.987 18 D CB 1.350 42.281 40.800 0.217 0.000 1.116 18 D HN 1.203 nan 8.370 nan 0.000 0.491 19 V N -0.537 119.466 119.914 0.149 0.000 2.655 19 V HA 0.430 4.550 4.120 0.001 0.000 0.300 19 V C 1.357 177.512 176.094 0.102 0.000 1.044 19 V CA 1.160 63.529 62.300 0.115 0.000 1.095 19 V CB -0.027 31.860 31.823 0.107 0.000 0.952 19 V HN 1.163 nan 8.190 nan 0.000 0.485 20 G N 3.915 112.769 108.800 0.091 0.000 2.284 20 G HA2 -0.218 3.743 3.960 0.001 0.000 0.230 20 G HA3 -0.218 3.743 3.960 0.001 0.000 0.230 20 G C 1.193 176.147 174.900 0.090 0.000 1.021 20 G CA 0.977 46.128 45.100 0.085 0.000 0.619 20 G HN 2.015 nan 8.290 nan 0.000 0.510 21 A N 0.139 123.020 122.820 0.102 0.000 1.948 21 A HA 0.374 4.694 4.320 0.001 0.000 0.220 21 A C 2.840 180.463 177.584 0.064 0.000 1.177 21 A CA 3.008 55.103 52.037 0.096 0.000 0.636 21 A CB -0.680 18.395 19.000 0.125 0.000 0.815 21 A HN 2.664 nan 8.150 nan 0.000 0.449 22 G N -1.928 106.918 108.800 0.076 0.000 2.155 22 G HA2 -0.147 3.814 3.960 0.001 0.000 0.135 22 G HA3 -0.147 3.814 3.960 0.001 0.000 0.135 22 G C 0.578 175.529 174.900 0.084 0.000 1.023 22 G CA 0.543 45.693 45.100 0.083 0.000 0.688 22 G HN 0.483 nan 8.290 nan 0.000 0.499 23 K N 0.432 120.879 120.400 0.079 0.000 2.057 23 K HA -0.040 4.280 4.320 0.001 0.000 0.207 23 K C 2.540 179.214 176.600 0.124 0.000 1.049 23 K CA 1.747 58.083 56.287 0.081 0.000 0.931 23 K CB -0.176 32.361 32.500 0.061 0.000 0.714 23 K HN 0.308 nan 8.250 nan 0.000 0.440 24 S N 0.738 116.513 115.700 0.124 0.000 2.371 24 S HA -0.065 4.405 4.470 0.001 0.000 0.224 24 S C 2.121 176.819 174.600 0.163 0.000 1.029 24 S CA 1.077 59.366 58.200 0.149 0.000 0.978 24 S CB -0.083 63.187 63.200 0.117 0.000 0.833 24 S HN 0.199 nan 8.310 nan 0.000 0.466 25 S N 1.777 117.576 115.700 0.165 0.000 2.370 25 S HA -0.055 4.415 4.470 0.001 0.000 0.226 25 S C 1.771 176.496 174.600 0.209 0.000 1.033 25 S CA 0.850 59.186 58.200 0.227 0.000 1.011 25 S CB -0.417 62.973 63.200 0.316 0.000 0.852 25 S HN 0.208 nan 8.310 nan 0.000 0.457 26 L N 1.214 122.541 121.223 0.173 0.000 1.994 26 L HA -0.004 4.337 4.340 0.001 0.000 0.208 26 L C 2.444 179.454 176.870 0.234 0.000 1.071 26 L CA 1.486 56.439 54.840 0.188 0.000 0.745 26 L CB -1.024 41.131 42.059 0.160 0.000 0.892 26 L HN 0.219 nan 8.230 nan 0.000 0.431 27 V N -0.991 119.057 119.914 0.223 0.000 2.295 27 V HA -0.246 3.874 4.120 0.001 0.000 0.246 27 V C 2.516 178.554 176.094 -0.093 0.000 1.049 27 V CA 1.409 63.782 62.300 0.123 0.000 1.024 27 V CB -0.227 31.729 31.823 0.220 0.000 0.648 27 V HN 0.353 nan 8.190 nan 0.000 0.447 28 L N 0.158 121.370 121.223 -0.019 0.000 2.021 28 L HA -0.175 4.166 4.340 0.001 0.000 0.215 28 L C 2.725 179.559 176.870 -0.060 0.000 1.074 28 L CA 1.979 56.776 54.840 -0.072 0.000 0.760 28 L CB -1.685 40.420 42.059 0.075 0.000 0.889 28 L HN 0.326 nan 8.230 nan 0.000 0.433 29 R N -1.193 119.340 120.500 0.055 0.000 2.080 29 R HA -0.207 4.134 4.340 0.001 0.000 0.236 29 R C 2.325 178.632 176.300 0.013 0.000 1.137 29 R CA 1.670 57.814 56.100 0.072 0.000 0.943 29 R CB -1.101 29.276 30.300 0.128 0.000 0.846 29 R HN 0.392 nan 8.270 nan 0.000 0.431 30 F N 0.481 120.315 119.950 -0.194 0.000 2.095 30 F HA -0.239 4.289 4.527 0.002 0.000 0.298 30 F C 2.164 177.754 175.800 -0.350 0.000 1.104 30 F CA 1.371 59.162 58.000 -0.347 0.000 1.232 30 F CB -0.019 38.482 39.000 -0.832 0.000 0.987 30 F HN -0.219 nan 8.300 nan 0.000 0.475 31 V N 0.179 119.716 119.914 -0.628 0.000 2.379 31 V HA -0.159 3.961 4.120 0.001 0.000 0.243 31 V C 2.007 177.806 176.094 -0.492 0.000 1.035 31 V CA 1.728 63.562 62.300 -0.778 0.000 1.035 31 V CB -0.339 30.849 31.823 -1.059 0.000 0.673 31 V HN 0.224 nan 8.190 nan 0.000 0.457 32 K N -1.349 118.843 120.400 -0.346 0.000 2.367 32 K HA 0.125 4.446 4.320 0.001 0.000 0.195 32 K C 0.112 176.647 176.600 -0.109 0.000 1.060 32 K CA 0.315 56.488 56.287 -0.189 0.000 1.022 32 K CB 0.323 32.751 32.500 -0.120 0.000 0.894 32 K HN 0.430 nan 8.250 nan 0.000 0.540 33 D N 1.803 122.144 120.400 -0.098 0.000 2.907 33 D HA -0.165 4.476 4.640 0.001 0.000 0.226 33 D C -0.547 175.768 176.300 0.025 0.000 1.141 33 D CA 0.978 54.956 54.000 -0.037 0.000 0.779 33 D CB -1.105 39.661 40.800 -0.056 0.000 1.095 33 D HN 0.413 nan 8.370 nan 0.000 0.430 34 Q N -0.316 119.521 119.800 0.061 0.000 2.387 34 Q HA 0.750 5.090 4.340 0.001 0.000 0.273 34 Q C -0.660 175.489 176.000 0.248 0.000 1.089 34 Q CA -0.791 55.093 55.803 0.135 0.000 0.824 34 Q CB 2.278 31.065 28.738 0.081 0.000 1.367 34 Q HN 0.213 nan 8.270 nan 0.000 0.443 35 F N 0.798 120.852 119.950 0.172 0.000 2.556 35 F HA 0.346 4.875 4.527 0.002 0.000 0.314 35 F C 0.504 176.348 175.800 0.073 0.000 1.106 35 F CA -0.946 57.142 58.000 0.147 0.000 0.911 35 F CB 1.645 40.785 39.000 0.234 0.000 1.190 35 F HN 0.462 nan 8.300 nan 0.000 0.448 36 V N 4.518 123.927 119.914 -0.842 0.000 2.453 36 V HA -0.236 3.884 4.120 0.001 0.000 0.252 36 V C 1.968 177.784 176.094 -0.464 0.000 1.068 36 V CA 2.688 64.651 62.300 -0.561 0.000 1.070 36 V CB -0.433 31.061 31.823 -0.547 0.000 0.664 36 V HN 0.922 nan 8.190 nan 0.000 0.461 37 E N -1.392 118.414 120.200 -0.656 0.000 2.268 37 E HA -0.159 4.192 4.350 0.001 0.000 0.195 37 E C 1.788 178.124 176.600 -0.440 0.000 0.995 37 E CA 1.374 57.471 56.400 -0.504 0.000 0.836 37 E CB -0.005 29.368 29.700 -0.545 0.000 0.763 37 E HN 0.776 nan 8.360 nan 0.000 0.491 38 F N -0.284 119.705 119.950 0.064 0.000 2.479 38 F HA 0.153 4.679 4.527 -0.001 0.000 0.280 38 F C 0.914 176.728 175.800 0.022 0.000 0.982 38 F CA -0.445 57.594 58.000 0.065 0.000 1.276 38 F CB 0.316 39.382 39.000 0.110 0.000 1.137 38 F HN -0.266 nan 8.300 nan 0.000 0.660 39 Q N 1.740 121.662 119.800 0.203 0.000 2.325 39 Q HA 0.248 4.588 4.340 0.001 0.000 0.262 39 Q C -0.949 175.065 176.000 0.022 0.000 0.968 39 Q CA -0.499 55.363 55.803 0.098 0.000 0.877 39 Q CB 2.080 30.877 28.738 0.099 0.000 1.253 39 Q HN 0.129 nan 8.270 nan 0.000 0.448 40 E N 1.003 121.207 120.200 0.007 0.000 2.415 40 E HA 0.062 4.413 4.350 0.001 0.000 0.262 40 E C -0.545 176.044 176.600 -0.019 0.000 1.038 40 E CA 0.331 56.719 56.400 -0.021 0.000 0.921 40 E CB 0.669 30.361 29.700 -0.013 0.000 0.950 40 E HN 0.370 nan 8.360 nan 0.000 0.438 41 S N 1.817 117.496 115.700 -0.034 0.000 2.537 41 S HA 0.071 4.541 4.470 0.001 0.000 0.286 41 S C 0.530 175.130 174.600 0.001 0.000 1.299 41 S CA 0.121 58.309 58.200 -0.020 0.000 1.067 41 S CB 0.636 63.816 63.200 -0.032 0.000 0.864 41 S HN 0.612 nan 8.310 nan 0.000 0.494 42 T N 2.546 117.112 114.554 0.019 0.000 3.114 42 T HA 0.260 4.610 4.350 0.001 0.000 0.240 42 T C 0.467 175.188 174.700 0.036 0.000 0.983 42 T CA 0.043 62.160 62.100 0.028 0.000 1.151 42 T CB 0.117 69.009 68.868 0.040 0.000 0.974 42 T HN 0.666 nan 8.240 nan 0.000 0.442 43 I N -0.411 120.195 120.570 0.061 0.000 3.095 43 I HA 0.787 4.958 4.170 0.001 0.000 0.310 43 I C 0.014 176.169 176.117 0.063 0.000 1.196 43 I CA -1.673 59.663 61.300 0.061 0.000 0.985 43 I CB 0.806 38.865 38.000 0.099 0.000 1.250 43 I HN 0.215 nan 8.210 nan 0.000 0.446 44 G N 0.922 109.727 108.800 0.007 0.000 2.599 44 G HA2 0.554 4.514 3.960 0.001 0.000 0.264 44 G HA3 0.554 4.514 3.960 0.001 0.000 0.264 44 G C -0.059 174.822 174.900 -0.032 0.000 1.200 44 G CA 0.003 45.098 45.100 -0.009 0.000 0.896 44 G HN 1.239 nan 8.290 nan 0.000 0.536 45 A N -0.484 122.346 122.820 0.017 0.000 2.616 45 A HA 0.631 4.951 4.320 0.001 0.000 0.294 45 A C 1.558 179.177 177.584 0.057 0.000 1.091 45 A CA 0.907 53.030 52.037 0.143 0.000 0.971 45 A CB 0.136 19.336 19.000 0.333 0.000 1.222 45 A HN 1.136 nan 8.150 nan 0.000 0.521 46 A N -0.705 122.081 122.820 -0.056 0.000 2.021 46 A HA 0.502 4.823 4.320 0.001 0.000 0.216 46 A C 0.276 177.880 177.584 0.034 0.000 1.163 46 A CA 0.763 52.799 52.037 -0.002 0.000 0.676 46 A CB -0.091 18.891 19.000 -0.029 0.000 0.818 46 A HN 0.774 nan 8.150 nan 0.000 0.453 47 F N -1.274 118.486 119.950 -0.315 0.000 2.574 47 F HA 0.630 5.157 4.527 -0.001 0.000 0.313 47 F C -1.837 173.688 175.800 -0.459 0.000 1.130 47 F CA -1.412 56.417 58.000 -0.285 0.000 0.936 47 F CB 1.411 40.227 39.000 -0.306 0.000 1.219 47 F HN -0.040 nan 8.300 nan 0.000 0.445 48 F N 2.642 122.223 119.950 -0.615 0.000 2.591 48 F HA 0.471 4.997 4.527 -0.001 0.000 0.309 48 F C -0.252 175.254 175.800 -0.491 0.000 1.098 48 F CA -0.813 56.967 58.000 -0.367 0.000 0.937 48 F CB 2.473 41.386 39.000 -0.145 0.000 1.250 48 F HN 0.226 nan 8.300 nan 0.000 0.447 49 S N 2.017 117.728 115.700 0.019 0.000 2.442 49 S HA 0.574 5.044 4.470 0.001 0.000 0.297 49 S C -0.968 173.698 174.600 0.110 0.000 1.131 49 S CA -0.407 57.838 58.200 0.074 0.000 1.092 49 S CB 1.170 64.448 63.200 0.130 0.000 0.998 49 S HN 0.543 nan 8.310 nan 0.000 0.478 50 Q N 2.138 122.025 119.800 0.145 0.000 2.274 50 Q HA 0.408 4.748 4.340 0.001 0.000 0.268 50 Q C -0.885 175.196 176.000 0.136 0.000 1.015 50 Q CA -0.276 55.585 55.803 0.096 0.000 0.775 50 Q CB 1.572 30.313 28.738 0.004 0.000 1.256 50 Q HN 0.546 nan 8.270 nan 0.000 0.442 51 T N 2.910 117.489 114.554 0.041 0.000 2.910 51 T HA 0.629 4.979 4.350 0.001 0.000 0.293 51 T C -1.050 173.650 174.700 -0.001 0.000 1.015 51 T CA -0.134 61.965 62.100 -0.002 0.000 1.094 51 T CB 0.458 69.315 68.868 -0.018 0.000 0.968 51 T HN 0.449 nan 8.240 nan 0.000 0.521 52 L N 1.719 122.913 121.223 -0.048 0.000 2.505 52 L HA 0.680 5.020 4.340 0.001 0.000 0.259 52 L C -1.043 175.750 176.870 -0.128 0.000 0.952 52 L CA -0.658 54.151 54.840 -0.051 0.000 0.840 52 L CB 1.749 43.844 42.059 0.059 0.000 1.358 52 L HN 0.729 nan 8.230 nan 0.000 0.409 53 A N 3.466 126.188 122.820 -0.163 0.000 2.252 53 A HA 0.707 5.028 4.320 0.001 0.000 0.309 53 A C -0.913 176.544 177.584 -0.212 0.000 1.285 53 A CA -0.304 51.638 52.037 -0.159 0.000 0.900 53 A CB 0.400 19.327 19.000 -0.122 0.000 1.157 53 A HN 1.000 nan 8.150 nan 0.000 0.536 54 V N 0.748 120.568 119.914 -0.157 0.000 2.439 54 V HA 0.481 4.601 4.120 0.001 0.000 0.277 54 V C -0.514 175.530 176.094 -0.083 0.000 1.008 54 V CA -1.123 61.096 62.300 -0.134 0.000 0.846 54 V CB 0.378 32.129 31.823 -0.120 0.000 1.031 54 V HN 0.817 nan 8.190 nan 0.000 0.441 55 N N 4.139 122.798 118.700 -0.069 0.000 2.573 55 N HA -0.174 4.567 4.740 0.001 0.000 0.275 55 N C 0.597 176.082 175.510 -0.042 0.000 1.208 55 N CA 1.453 54.475 53.050 -0.046 0.000 0.688 55 N CB -0.670 37.796 38.487 -0.036 0.000 0.882 55 N HN 1.479 nan 8.380 nan 0.000 0.548 56 D N -2.594 117.781 120.400 -0.042 0.000 2.997 56 D HA -0.280 4.361 4.640 0.001 0.000 0.226 56 D C -0.433 175.844 176.300 -0.038 0.000 1.189 56 D CA 1.871 55.850 54.000 -0.036 0.000 0.834 56 D CB -1.246 39.538 40.800 -0.027 0.000 1.105 56 D HN 0.887 nan 8.370 nan 0.000 0.415 57 A N -1.179 121.612 122.820 -0.048 0.000 2.486 57 A HA 0.669 4.989 4.320 0.001 0.000 0.300 57 A C -0.380 177.162 177.584 -0.070 0.000 1.048 57 A CA -0.212 51.794 52.037 -0.051 0.000 0.696 57 A CB 2.050 21.023 19.000 -0.044 0.000 1.278 57 A HN 0.120 nan 8.150 nan 0.000 0.405 58 T N 1.278 115.790 114.554 -0.070 0.000 2.794 58 T HA 0.502 4.853 4.350 0.001 0.000 0.280 58 T C -0.651 173.980 174.700 -0.115 0.000 0.987 58 T CA -0.216 61.831 62.100 -0.089 0.000 0.993 58 T CB 1.228 70.055 68.868 -0.068 0.000 0.939 58 T HN 1.064 nan 8.240 nan 0.000 0.449 59 V N 4.703 124.510 119.914 -0.179 0.000 2.398 59 V HA 0.559 4.679 4.120 0.001 0.000 0.286 59 V C -0.314 175.600 176.094 -0.300 0.000 1.026 59 V CA -0.713 61.417 62.300 -0.282 0.000 0.868 59 V CB 1.216 32.764 31.823 -0.458 0.000 0.982 59 V HN 0.772 nan 8.190 nan 0.000 0.443 60 K N 6.457 126.735 120.400 -0.204 0.000 2.347 60 K HA 0.407 4.727 4.320 0.001 0.000 0.262 60 K C -1.252 175.340 176.600 -0.013 0.000 1.052 60 K CA -0.572 55.660 56.287 -0.092 0.000 0.946 60 K CB 0.477 32.975 32.500 -0.003 0.000 1.220 60 K HN 0.593 nan 8.250 nan 0.000 0.450 61 F N 2.350 122.371 119.950 0.118 0.000 2.456 61 F HA 0.158 4.685 4.527 -0.000 0.000 0.358 61 F C 0.727 176.595 175.800 0.114 0.000 1.095 61 F CA -0.344 57.740 58.000 0.140 0.000 1.216 61 F CB 0.943 40.069 39.000 0.209 0.000 1.125 61 F HN 0.470 nan 8.300 nan 0.000 0.549 62 E N 4.123 124.536 120.200 0.354 0.000 2.129 62 E HA 0.466 4.817 4.350 0.001 0.000 0.268 62 E C -1.136 175.611 176.600 0.245 0.000 0.900 62 E CA -0.448 56.087 56.400 0.224 0.000 0.755 62 E CB 0.804 30.721 29.700 0.362 0.000 1.117 62 E HN 0.467 nan 8.360 nan 0.000 0.410 63 I N 4.230 124.833 120.570 0.055 0.000 2.330 63 I HA 0.274 4.444 4.170 0.001 0.000 0.289 63 I C -0.896 175.371 176.117 0.250 0.000 1.001 63 I CA -0.677 60.727 61.300 0.173 0.000 1.193 63 I CB 0.670 38.777 38.000 0.179 0.000 1.345 63 I HN 0.428 nan 8.210 nan 0.000 0.461 64 W N 5.464 126.821 121.300 0.095 0.000 2.278 64 W HA 0.311 4.972 4.660 0.002 0.000 0.317 64 W C 0.261 176.868 176.519 0.148 0.000 1.030 64 W CA -0.604 56.867 57.345 0.212 0.000 1.334 64 W CB 0.602 30.217 29.460 0.257 0.000 1.215 64 W HN 0.357 nan 8.180 nan 0.000 0.405 65 D N 1.745 122.303 120.400 0.263 0.000 2.362 65 D HA 0.290 4.930 4.640 0.001 0.000 0.242 65 D C 0.209 176.549 176.300 0.068 0.000 1.132 65 D CA 0.450 54.534 54.000 0.140 0.000 0.907 65 D CB 1.139 41.994 40.800 0.093 0.000 1.195 65 D HN 0.276 nan 8.370 nan 0.000 0.429 66 T N -0.919 113.595 114.554 -0.066 0.000 2.907 66 T HA 0.735 5.086 4.350 0.001 0.000 0.292 66 T C -0.382 174.201 174.700 -0.195 0.000 1.043 66 T CA -1.050 60.877 62.100 -0.288 0.000 1.003 66 T CB 1.463 70.138 68.868 -0.323 0.000 1.084 66 T HN 0.388 nan 8.240 nan 0.000 0.483 67 A N 0.846 123.516 122.820 -0.249 0.000 2.404 67 A HA 0.590 4.911 4.320 0.001 0.000 0.273 67 A C 1.406 179.055 177.584 0.109 0.000 1.144 67 A CA -0.143 51.845 52.037 -0.082 0.000 0.806 67 A CB -0.364 18.512 19.000 -0.207 0.000 1.080 67 A HN 1.229 nan 8.150 nan 0.000 0.509 68 G N 1.761 110.661 108.800 0.168 0.000 2.777 68 G HA2 0.188 4.148 3.960 0.001 0.000 0.211 68 G HA3 0.188 4.148 3.960 0.001 0.000 0.211 68 G C 0.551 175.642 174.900 0.318 0.000 1.149 68 G CA 0.004 45.271 45.100 0.279 0.000 0.785 68 G HN 0.765 nan 8.290 nan 0.000 0.536 69 Q N 0.280 120.263 119.800 0.304 0.000 2.361 69 Q HA 0.267 4.607 4.340 0.001 0.000 0.276 69 Q C 1.194 177.303 176.000 0.182 0.000 1.022 69 Q CA -0.013 55.930 55.803 0.233 0.000 0.898 69 Q CB 1.084 29.972 28.738 0.250 0.000 1.246 69 Q HN 0.244 nan 8.270 nan 0.000 0.410 70 E N 2.464 122.706 120.200 0.070 0.000 2.130 70 E HA -0.280 4.070 4.350 0.001 0.000 0.196 70 E C 1.559 178.139 176.600 -0.033 0.000 0.998 70 E CA 1.917 58.324 56.400 0.012 0.000 0.806 70 E CB 0.063 29.729 29.700 -0.056 0.000 0.738 70 E HN 0.632 nan 8.360 nan 0.000 0.459 71 R N -0.932 119.453 120.500 -0.192 0.000 2.237 71 R HA -0.138 4.203 4.340 0.001 0.000 0.219 71 R C 1.120 177.203 176.300 -0.362 0.000 1.080 71 R CA 1.507 57.400 56.100 -0.344 0.000 0.995 71 R CB -0.481 29.512 30.300 -0.510 0.000 0.875 71 R HN 0.326 nan 8.270 nan 0.000 0.462 72 Y N -0.908 119.462 120.300 0.116 0.000 2.458 72 Y HA 0.114 4.664 4.550 0.001 0.000 0.256 72 Y C 1.820 177.820 175.900 0.167 0.000 1.159 72 Y CA -0.139 58.032 58.100 0.117 0.000 1.261 72 Y CB 0.031 38.540 38.460 0.081 0.000 1.119 72 Y HN 0.187 nan 8.280 nan 0.000 0.524 73 H N 0.963 120.148 119.070 0.191 0.000 2.319 73 H HA -0.226 4.331 4.556 0.001 0.000 0.297 73 H C 2.370 177.829 175.328 0.219 0.000 1.097 73 H CA 2.275 58.445 56.048 0.202 0.000 1.285 73 H CB -0.002 29.773 29.762 0.021 0.000 1.368 73 H HN 0.265 nan 8.280 nan 0.000 0.495 74 S N -0.479 115.353 115.700 0.220 0.000 2.507 74 S HA -0.065 4.405 4.470 0.001 0.000 0.235 74 S C 1.947 176.625 174.600 0.131 0.000 0.988 74 S CA 0.940 59.234 58.200 0.157 0.000 0.944 74 S CB -0.377 62.906 63.200 0.138 0.000 0.762 74 S HN 0.474 nan 8.310 nan 0.000 0.526 75 L N 0.516 121.842 121.223 0.170 0.000 2.341 75 L HA 0.215 4.556 4.340 0.001 0.000 0.214 75 L C 3.043 180.038 176.870 0.208 0.000 1.115 75 L CA 0.630 55.587 54.840 0.196 0.000 0.820 75 L CB -0.784 41.430 42.059 0.258 0.000 0.944 75 L HN 0.424 nan 8.230 nan 0.000 0.452 76 A N 1.263 124.176 122.820 0.155 0.000 1.948 76 A HA -0.157 4.163 4.320 0.001 0.000 0.220 76 A C -0.137 177.327 177.584 -0.200 0.000 1.177 76 A CA 1.766 53.880 52.037 0.128 0.000 0.636 76 A CB -1.698 17.473 19.000 0.286 0.000 0.815 76 A HN 0.278 nan 8.150 nan 0.000 0.449 77 P HA -0.150 nan 4.420 nan 0.000 0.218 77 P C 1.573 178.568 177.300 -0.509 0.000 1.148 77 P CA 1.230 63.748 63.100 -0.969 0.000 0.822 77 P CB -0.205 31.265 31.700 -0.383 0.000 0.784 78 M N -2.706 116.790 119.600 -0.174 0.000 2.202 78 M HA -0.202 4.279 4.480 0.001 0.000 0.262 78 M C 1.693 177.908 176.300 -0.141 0.000 1.063 78 M CA 1.947 57.176 55.300 -0.117 0.000 1.097 78 M CB -0.626 31.933 32.600 -0.069 0.000 1.382 78 M HN 0.027 nan 8.290 nan 0.000 0.413 79 Y N -1.667 118.608 120.300 -0.041 0.000 2.301 79 Y HA -0.176 4.374 4.550 0.000 0.000 0.295 79 Y C 2.118 177.971 175.900 -0.078 0.000 1.119 79 Y CA 0.865 59.036 58.100 0.119 0.000 1.162 79 Y CB -0.359 38.246 38.460 0.241 0.000 1.046 79 Y HN 0.324 nan 8.280 nan 0.000 0.538 80 Y N 0.201 120.558 120.300 0.094 0.000 2.511 80 Y HA 0.278 4.828 4.550 0.000 0.000 0.279 80 Y C 0.830 176.684 175.900 -0.076 0.000 1.157 80 Y CA -1.190 56.891 58.100 -0.032 0.000 1.300 80 Y CB -0.695 37.749 38.460 -0.026 0.000 1.052 80 Y HN -0.203 nan 8.280 nan 0.000 0.529 81 R N 1.675 122.116 120.500 -0.099 0.000 2.502 81 R HA 0.261 4.602 4.340 0.001 0.000 0.292 81 R C 1.234 177.473 176.300 -0.101 0.000 0.998 81 R CA 1.239 57.298 56.100 -0.068 0.000 1.056 81 R CB -0.324 29.902 30.300 -0.123 0.000 0.939 81 R HN 0.776 nan 8.270 nan 0.000 0.411 82 G N 2.196 110.972 108.800 -0.041 0.000 2.155 82 G HA2 -0.328 3.632 3.960 0.001 0.000 0.257 82 G HA3 -0.328 3.632 3.960 0.001 0.000 0.257 82 G C 0.036 174.887 174.900 -0.080 0.000 0.983 82 G CA 0.177 45.240 45.100 -0.062 0.000 0.676 82 G HN 0.908 nan 8.290 nan 0.000 0.528 83 A N -0.122 122.662 122.820 -0.060 0.000 2.362 83 A HA 0.826 5.147 4.320 0.001 0.000 0.276 83 A C 1.489 179.068 177.584 -0.009 0.000 1.153 83 A CA 0.931 52.930 52.037 -0.064 0.000 0.813 83 A CB 0.807 19.782 19.000 -0.042 0.000 1.081 83 A HN 1.681 nan 8.150 nan 0.000 0.507 84 A N 2.332 125.159 122.820 0.012 0.000 2.014 84 A HA 0.473 4.794 4.320 0.001 0.000 0.218 84 A C 1.177 178.795 177.584 0.057 0.000 1.163 84 A CA 1.611 53.677 52.037 0.048 0.000 0.652 84 A CB -0.203 18.846 19.000 0.080 0.000 0.808 84 A HN 2.091 nan 8.150 nan 0.000 0.449 85 A N -2.177 120.669 122.820 0.044 0.000 2.606 85 A HA 0.771 5.091 4.320 0.001 0.000 0.293 85 A C -0.747 176.813 177.584 -0.040 0.000 1.082 85 A CA 0.029 52.080 52.037 0.023 0.000 0.685 85 A CB 0.847 19.891 19.000 0.074 0.000 1.284 85 A HN 1.657 nan 8.150 nan 0.000 0.408 86 A N 0.745 123.514 122.820 -0.085 0.000 2.517 86 A HA 0.690 5.010 4.320 0.001 0.000 0.297 86 A C -1.256 176.218 177.584 -0.183 0.000 1.050 86 A CA -0.279 51.682 52.037 -0.125 0.000 0.694 86 A CB 0.788 19.715 19.000 -0.122 0.000 1.277 86 A HN 0.812 nan 8.150 nan 0.000 0.400 87 I N 2.759 123.200 120.570 -0.216 0.000 2.312 87 I HA 0.309 4.479 4.170 0.001 0.000 0.290 87 I C -0.893 175.117 176.117 -0.178 0.000 1.008 87 I CA -0.390 60.757 61.300 -0.254 0.000 1.226 87 I CB 1.345 39.133 38.000 -0.353 0.000 1.371 87 I HN 0.489 nan 8.210 nan 0.000 0.468 88 I N 7.603 128.099 120.570 -0.123 0.000 2.306 88 I HA 0.192 4.362 4.170 0.001 0.000 0.288 88 I C -0.062 176.091 176.117 0.060 0.000 1.036 88 I CA -0.395 60.885 61.300 -0.033 0.000 1.221 88 I CB 0.941 38.971 38.000 0.051 0.000 1.385 88 I HN 0.198 nan 8.210 nan 0.000 0.472 89 V N 7.125 127.065 119.914 0.044 0.000 2.509 89 V HA 0.467 4.588 4.120 0.001 0.000 0.284 89 V C -0.103 176.120 176.094 0.215 0.000 1.047 89 V CA -0.532 61.799 62.300 0.051 0.000 0.952 89 V CB 0.694 32.517 31.823 -0.000 0.000 0.988 89 V HN 0.565 nan 8.190 nan 0.000 0.469 90 F N 1.071 121.092 119.950 0.118 0.000 2.620 90 F HA 0.784 5.312 4.527 0.001 0.000 0.320 90 F C -0.690 175.180 175.800 0.116 0.000 1.069 90 F CA -1.357 56.731 58.000 0.146 0.000 0.953 90 F CB 1.583 40.717 39.000 0.224 0.000 1.322 90 F HN 0.394 nan 8.300 nan 0.000 0.479 91 D N 1.600 122.135 120.400 0.225 0.000 2.317 91 D HA 0.214 4.854 4.640 0.001 0.000 0.234 91 D C 1.142 177.575 176.300 0.223 0.000 1.112 91 D CA -0.443 53.616 54.000 0.098 0.000 0.840 91 D CB 1.970 42.843 40.800 0.121 0.000 1.078 91 D HN 0.637 nan 8.370 nan 0.000 0.486 92 V N 2.112 122.064 119.914 0.064 0.000 2.828 92 V HA -0.144 3.976 4.120 0.001 0.000 0.260 92 V C 1.605 177.773 176.094 0.122 0.000 1.101 92 V CA 2.085 64.484 62.300 0.165 0.000 1.123 92 V CB -1.499 30.364 31.823 0.067 0.000 0.704 92 V HN 0.695 nan 8.190 nan 0.000 0.493 93 T N -3.042 111.567 114.554 0.093 0.000 3.107 93 T HA 0.150 4.501 4.350 0.001 0.000 0.249 93 T C 0.656 175.403 174.700 0.079 0.000 1.096 93 T CA 0.181 62.321 62.100 0.067 0.000 1.012 93 T CB -0.561 68.334 68.868 0.046 0.000 0.977 93 T HN 0.556 nan 8.240 nan 0.000 0.527 94 N N 1.051 119.823 118.700 0.120 0.000 2.576 94 N HA 0.166 4.907 4.740 0.001 0.000 0.269 94 N C 0.416 176.012 175.510 0.144 0.000 1.058 94 N CA -0.172 52.949 53.050 0.118 0.000 0.860 94 N CB 2.010 40.572 38.487 0.125 0.000 1.249 94 N HN 0.043 nan 8.380 nan 0.000 0.525 95 Q N 3.248 123.107 119.800 0.099 0.000 2.152 95 Q HA -0.048 4.292 4.340 0.001 0.000 0.206 95 Q C 1.739 177.804 176.000 0.108 0.000 0.985 95 Q CA 2.364 58.232 55.803 0.107 0.000 0.863 95 Q CB -0.063 28.713 28.738 0.064 0.000 0.904 95 Q HN 0.741 nan 8.270 nan 0.000 0.422 96 A N -0.402 122.459 122.820 0.069 0.000 1.933 96 A HA -0.174 4.146 4.320 0.001 0.000 0.218 96 A C 2.215 179.827 177.584 0.046 0.000 1.175 96 A CA 1.934 53.989 52.037 0.031 0.000 0.628 96 A CB -0.920 18.093 19.000 0.022 0.000 0.814 96 A HN 0.574 nan 8.150 nan 0.000 0.444 97 S N -1.349 114.424 115.700 0.121 0.000 2.402 97 S HA -0.125 4.345 4.470 0.001 0.000 0.229 97 S C 1.783 176.500 174.600 0.195 0.000 1.021 97 S CA 1.268 59.578 58.200 0.183 0.000 0.974 97 S CB -0.597 62.752 63.200 0.248 0.000 0.800 97 S HN 0.515 nan 8.310 nan 0.000 0.484 98 F N 3.143 123.047 119.950 -0.076 0.000 2.128 98 F HA 0.099 4.626 4.527 0.000 0.000 0.295 98 F C 2.299 177.875 175.800 -0.374 0.000 1.100 98 F CA 1.477 59.210 58.000 -0.444 0.000 1.260 98 F CB -0.506 38.141 39.000 -0.589 0.000 1.009 98 F HN 0.076 nan 8.300 nan 0.000 0.476 99 E N 0.363 120.327 120.200 -0.394 0.000 2.085 99 E HA -0.254 4.096 4.350 0.001 0.000 0.194 99 E C 2.277 178.647 176.600 -0.382 0.000 0.994 99 E CA 1.264 57.387 56.400 -0.463 0.000 0.801 99 E CB -0.582 28.969 29.700 -0.248 0.000 0.743 99 E HN 0.281 nan 8.360 nan 0.000 0.453 100 R N 1.098 121.464 120.500 -0.223 0.000 2.092 100 R HA 0.024 4.364 4.340 0.001 0.000 0.231 100 R C 2.058 178.306 176.300 -0.087 0.000 1.119 100 R CA 1.447 57.445 56.100 -0.170 0.000 0.970 100 R CB -0.640 29.630 30.300 -0.051 0.000 0.864 100 R HN 0.136 nan 8.270 nan 0.000 0.440 101 A N 0.439 123.246 122.820 -0.021 0.000 1.933 101 A HA -0.141 4.179 4.320 0.001 0.000 0.218 101 A C 1.947 179.494 177.584 -0.061 0.000 1.175 101 A CA 1.643 53.749 52.037 0.115 0.000 0.628 101 A CB -0.336 18.752 19.000 0.147 0.000 0.814 101 A HN 0.363 nan 8.150 nan 0.000 0.444 102 K N 0.010 120.155 120.400 -0.425 0.000 2.057 102 K HA -0.078 4.242 4.320 0.001 0.000 0.206 102 K C 2.002 178.493 176.600 -0.183 0.000 1.050 102 K CA 1.513 57.480 56.287 -0.532 0.000 0.935 102 K CB -0.115 31.751 32.500 -1.057 0.000 0.715 102 K HN 0.411 nan 8.250 nan 0.000 0.439 103 K N -0.375 119.896 120.400 -0.216 0.000 2.097 103 K HA -0.166 4.155 4.320 0.001 0.000 0.206 103 K C 1.923 178.487 176.600 -0.060 0.000 1.049 103 K CA 1.486 57.670 56.287 -0.171 0.000 0.933 103 K CB -0.154 32.172 32.500 -0.291 0.000 0.717 103 K HN 0.283 nan 8.250 nan 0.000 0.442 104 W N 0.832 122.128 121.300 -0.007 0.000 2.358 104 W HA -0.215 4.446 4.660 0.001 0.000 0.303 104 W C 2.170 178.664 176.519 -0.041 0.000 1.208 104 W CA 0.285 57.633 57.345 0.005 0.000 1.274 104 W CB -0.357 29.111 29.460 0.015 0.000 1.138 104 W HN -0.186 nan 8.180 nan 0.000 0.515 105 V N 0.353 120.409 119.914 0.237 0.000 2.255 105 V HA -0.382 3.739 4.120 0.001 0.000 0.247 105 V C 2.040 178.200 176.094 0.109 0.000 1.051 105 V CA 2.199 64.596 62.300 0.162 0.000 1.018 105 V CB -1.022 30.956 31.823 0.259 0.000 0.641 105 V HN 0.228 nan 8.190 nan 0.000 0.445 106 Q N -0.560 119.304 119.800 0.107 0.000 2.135 106 Q HA -0.256 4.084 4.340 0.001 0.000 0.204 106 Q C 2.307 178.335 176.000 0.046 0.000 0.981 106 Q CA 2.046 57.887 55.803 0.063 0.000 0.856 106 Q CB -0.182 28.581 28.738 0.041 0.000 0.902 106 Q HN 0.759 nan 8.270 nan 0.000 0.425 107 E N 0.377 120.616 120.200 0.066 0.000 2.072 107 E HA -0.155 4.195 4.350 0.001 0.000 0.190 107 E C 1.778 178.369 176.600 -0.015 0.000 0.982 107 E CA 0.583 57.028 56.400 0.074 0.000 0.803 107 E CB 0.020 29.820 29.700 0.166 0.000 0.755 107 E HN 0.328 nan 8.360 nan 0.000 0.453 108 L N 0.612 121.775 121.223 -0.100 0.000 2.131 108 L HA -0.193 4.148 4.340 0.001 0.000 0.210 108 L C 2.674 179.495 176.870 -0.082 0.000 1.092 108 L CA 1.139 55.843 54.840 -0.228 0.000 0.759 108 L CB -0.341 41.579 42.059 -0.231 0.000 0.903 108 L HN 0.221 nan 8.230 nan 0.000 0.435 109 Q N -0.289 119.496 119.800 -0.026 0.000 2.079 109 Q HA -0.166 4.174 4.340 0.001 0.000 0.200 109 Q C 2.475 178.481 176.000 0.011 0.000 0.974 109 Q CA 1.625 57.426 55.803 -0.004 0.000 0.840 109 Q CB -0.204 28.536 28.738 0.003 0.000 0.898 109 Q HN 0.567 nan 8.270 nan 0.000 0.430 110 A N 0.370 123.204 122.820 0.023 0.000 1.897 110 A HA -0.156 4.165 4.320 0.001 0.000 0.215 110 A C 1.892 179.514 177.584 0.062 0.000 1.181 110 A CA 1.186 53.248 52.037 0.041 0.000 0.620 110 A CB 0.011 19.041 19.000 0.050 0.000 0.821 110 A HN 0.215 nan 8.150 nan 0.000 0.443 111 Q N -1.028 118.822 119.800 0.084 0.000 2.369 111 Q HA 0.169 4.509 4.340 0.001 0.000 0.254 111 Q C 1.158 177.273 176.000 0.192 0.000 0.858 111 Q CA 0.670 56.570 55.803 0.161 0.000 0.961 111 Q CB -0.278 28.630 28.738 0.283 0.000 1.119 111 Q HN 0.490 nan 8.270 nan 0.000 0.538 112 G N 2.931 111.790 108.800 0.099 0.000 2.616 112 G HA2 0.214 4.174 3.960 0.001 0.000 0.268 112 G HA3 0.214 4.174 3.960 0.001 0.000 0.268 112 G C 0.015 174.953 174.900 0.063 0.000 1.213 112 G CA -0.506 44.650 45.100 0.093 0.000 0.926 112 G HN 0.220 nan 8.290 nan 0.000 0.523 113 N N 0.992 119.727 118.700 0.058 0.000 2.492 113 N HA 0.118 4.858 4.740 0.001 0.000 0.262 113 N C -1.689 173.836 175.510 0.025 0.000 1.202 113 N CA -1.797 51.276 53.050 0.039 0.000 0.926 113 N CB 1.067 39.574 38.487 0.034 0.000 1.078 113 N HN 0.170 nan 8.380 nan 0.000 0.454 114 P HA -0.071 nan 4.420 nan 0.000 0.223 114 P C 0.075 177.385 177.300 0.017 0.000 1.151 114 P CA 1.078 64.188 63.100 0.018 0.000 0.787 114 P CB 0.246 31.956 31.700 0.018 0.000 0.788 115 N N -1.147 117.566 118.700 0.021 0.000 2.412 115 N HA 0.084 4.825 4.740 0.001 0.000 0.184 115 N C 0.965 176.493 175.510 0.029 0.000 1.101 115 N CA -0.075 52.990 53.050 0.024 0.000 0.881 115 N CB -0.533 37.969 38.487 0.025 0.000 0.969 115 N HN 0.143 nan 8.380 nan 0.000 0.459 116 M N 1.345 120.959 119.600 0.024 0.000 2.243 116 M HA -0.086 4.394 4.480 0.001 0.000 0.365 116 M C -0.709 175.609 176.300 0.031 0.000 1.327 116 M CA 0.496 55.809 55.300 0.022 0.000 0.918 116 M CB 0.437 33.038 32.600 0.001 0.000 1.894 116 M HN -0.197 nan 8.290 nan 0.000 0.473 117 V N 7.698 127.641 119.914 0.048 0.000 2.408 117 V HA 0.224 4.345 4.120 0.001 0.000 0.267 117 V C 0.226 176.333 176.094 0.023 0.000 1.047 117 V CA -0.033 62.309 62.300 0.071 0.000 0.937 117 V CB 0.841 32.739 31.823 0.124 0.000 0.999 117 V HN 0.845 nan 8.190 nan 0.000 0.472 118 M N 4.519 124.118 119.600 -0.001 0.000 2.336 118 M HA 0.733 5.213 4.480 0.001 0.000 0.342 118 M C -0.119 176.044 176.300 -0.228 0.000 1.128 118 M CA -0.279 54.969 55.300 -0.086 0.000 1.016 118 M CB 1.972 34.538 32.600 -0.056 0.000 1.665 118 M HN 0.662 nan 8.290 nan 0.000 0.445 119 A N 3.107 125.696 122.820 -0.386 0.000 2.355 119 A HA 0.803 5.123 4.320 0.001 0.000 0.317 119 A C -1.491 175.847 177.584 -0.409 0.000 1.094 119 A CA -0.677 50.885 52.037 -0.792 0.000 0.764 119 A CB 1.170 19.616 19.000 -0.923 0.000 1.230 119 A HN 0.795 nan 8.150 nan 0.000 0.448 120 L N 2.618 123.667 121.223 -0.289 0.000 2.262 120 L HA 0.690 5.030 4.340 0.001 0.000 0.288 120 L C 0.259 177.164 176.870 0.059 0.000 1.035 120 L CA 0.099 54.978 54.840 0.066 0.000 0.820 120 L CB 1.089 43.358 42.059 0.351 0.000 1.204 120 L HN 0.774 nan 8.230 nan 0.000 0.424 121 A N 4.034 126.839 122.820 -0.024 0.000 2.253 121 A HA 0.671 4.991 4.320 0.001 0.000 0.316 121 A C 0.375 177.739 177.584 -0.367 0.000 1.327 121 A CA -0.094 51.824 52.037 -0.199 0.000 0.917 121 A CB 0.383 19.238 19.000 -0.241 0.000 1.162 121 A HN 0.833 nan 8.150 nan 0.000 0.535 122 G N 2.468 110.990 108.800 -0.464 0.000 2.546 122 G HA2 0.387 4.347 3.960 0.001 0.000 0.320 122 G HA3 0.387 4.347 3.960 0.001 0.000 0.320 122 G C -0.085 174.493 174.900 -0.537 0.000 0.984 122 G CA -0.341 44.200 45.100 -0.931 0.000 1.183 122 G HN 0.737 nan 8.290 nan 0.000 0.443 123 N N 1.232 119.630 118.700 -0.503 0.000 2.476 123 N HA 0.312 5.053 4.740 0.001 0.000 0.275 123 N C 0.600 176.010 175.510 -0.167 0.000 1.190 123 N CA -0.532 52.366 53.050 -0.253 0.000 0.977 123 N CB 0.510 38.896 38.487 -0.167 0.000 1.200 123 N HN 0.483 nan 8.380 nan 0.000 0.515 124 K N -0.758 119.571 120.400 -0.118 0.000 3.167 124 K HA -0.177 4.144 4.320 0.001 0.000 0.272 124 K C 0.522 177.079 176.600 -0.072 0.000 1.137 124 K CA 0.726 56.964 56.287 -0.083 0.000 0.800 124 K CB -2.422 30.053 32.500 -0.041 0.000 1.253 124 K HN 0.651 nan 8.250 nan 0.000 0.497 125 S N 0.573 116.220 115.700 -0.088 0.000 2.419 125 S HA -0.203 4.267 4.470 0.001 0.000 0.233 125 S C 1.563 176.136 174.600 -0.045 0.000 1.016 125 S CA 1.399 59.562 58.200 -0.061 0.000 0.974 125 S CB -0.244 62.911 63.200 -0.075 0.000 0.786 125 S HN 0.540 nan 8.310 nan 0.000 0.492 126 D N 1.626 121.991 120.400 -0.058 0.000 2.265 126 D HA -0.122 4.519 4.640 0.001 0.000 0.208 126 D C 0.580 176.864 176.300 -0.027 0.000 0.977 126 D CA 0.510 54.483 54.000 -0.045 0.000 0.871 126 D CB -0.426 40.336 40.800 -0.063 0.000 0.925 126 D HN 0.422 nan 8.370 nan 0.000 0.485 127 L N 1.214 122.423 121.223 -0.024 0.000 2.315 127 L HA 0.183 4.524 4.340 0.001 0.000 0.283 127 L C 1.418 178.287 176.870 -0.002 0.000 1.089 127 L CA -0.472 54.364 54.840 -0.008 0.000 0.833 127 L CB 1.474 43.532 42.059 -0.003 0.000 1.170 127 L HN -0.070 nan 8.230 nan 0.000 0.442 128 L N 1.628 122.852 121.223 0.002 0.000 2.349 128 L HA 0.057 4.398 4.340 0.001 0.000 0.200 128 L C 1.472 178.346 176.870 0.007 0.000 1.064 128 L CA 0.348 55.190 54.840 0.004 0.000 0.821 128 L CB -0.086 41.975 42.059 0.003 0.000 1.027 128 L HN 0.551 nan 8.230 nan 0.000 0.476 129 D N 0.825 121.229 120.400 0.008 0.000 2.149 129 D HA -0.150 4.490 4.640 0.001 0.000 0.198 129 D C 1.897 178.203 176.300 0.010 0.000 0.990 129 D CA 1.474 55.479 54.000 0.009 0.000 0.839 129 D CB 0.141 40.947 40.800 0.009 0.000 0.948 129 D HN 0.295 nan 8.370 nan 0.000 0.460 130 A N -0.454 122.373 122.820 0.013 0.000 2.308 130 A HA 0.108 4.428 4.320 0.001 0.000 0.217 130 A C 1.089 178.684 177.584 0.019 0.000 1.216 130 A CA -0.291 51.755 52.037 0.016 0.000 0.864 130 A CB -0.045 18.967 19.000 0.020 0.000 0.902 130 A HN 0.010 nan 8.150 nan 0.000 0.499 131 R N 0.610 121.120 120.500 0.016 0.000 2.502 131 R HA 0.067 4.408 4.340 0.001 0.000 0.292 131 R C 0.118 176.425 176.300 0.013 0.000 0.998 131 R CA 0.330 56.441 56.100 0.018 0.000 1.056 131 R CB 0.390 30.699 30.300 0.015 0.000 0.939 131 R HN 0.028 nan 8.270 nan 0.000 0.411 132 K N 2.722 123.132 120.400 0.016 0.000 2.464 132 K HA 0.148 4.468 4.320 0.001 0.000 0.206 132 K C -0.362 176.215 176.600 -0.039 0.000 1.186 132 K CA 0.227 56.515 56.287 0.001 0.000 0.990 132 K CB 1.020 33.531 32.500 0.018 0.000 1.003 132 K HN 0.303 nan 8.250 nan 0.000 0.562 133 V N 3.716 123.599 119.914 -0.052 0.000 2.313 133 V HA 0.137 4.258 4.120 0.001 0.000 0.278 133 V C 0.231 176.219 176.094 -0.177 0.000 1.017 133 V CA -0.977 61.201 62.300 -0.203 0.000 0.823 133 V CB 0.840 32.473 31.823 -0.316 0.000 1.010 133 V HN 0.291 nan 8.190 nan 0.000 0.443 134 T N 2.444 116.880 114.554 -0.196 0.000 2.946 134 T HA 0.232 4.583 4.350 0.001 0.000 0.311 134 T C 1.424 176.014 174.700 -0.182 0.000 1.063 134 T CA 0.271 62.290 62.100 -0.134 0.000 1.139 134 T CB 1.332 70.138 68.868 -0.104 0.000 0.994 134 T HN 0.819 nan 8.240 nan 0.000 0.547 135 A N 1.849 124.635 122.820 -0.057 0.000 2.019 135 A HA -0.047 4.274 4.320 0.001 0.000 0.219 135 A C 2.284 179.796 177.584 -0.121 0.000 1.164 135 A CA 1.691 53.713 52.037 -0.025 0.000 0.644 135 A CB -0.940 18.192 19.000 0.219 0.000 0.805 135 A HN 1.065 nan 8.150 nan 0.000 0.449 136 E N 0.084 120.239 120.200 -0.076 0.000 2.038 136 E HA -0.260 4.090 4.350 0.001 0.000 0.195 136 E C 1.322 177.862 176.600 -0.100 0.000 1.000 136 E CA 1.640 58.005 56.400 -0.059 0.000 0.803 136 E CB -0.143 29.539 29.700 -0.031 0.000 0.750 136 E HN 0.520 nan 8.360 nan 0.000 0.448 137 D N 0.023 120.332 120.400 -0.152 0.000 2.097 137 D HA -0.129 4.512 4.640 0.001 0.000 0.195 137 D C 1.866 178.112 176.300 -0.090 0.000 0.989 137 D CA 1.492 55.430 54.000 -0.102 0.000 0.827 137 D CB -0.474 40.239 40.800 -0.145 0.000 0.966 137 D HN 0.330 nan 8.370 nan 0.000 0.456 138 A N 0.698 123.247 122.820 -0.451 0.000 1.883 138 A HA -0.252 4.069 4.320 0.001 0.000 0.217 138 A C 2.170 179.478 177.584 -0.460 0.000 1.186 138 A CA 2.156 53.839 52.037 -0.591 0.000 0.624 138 A CB -0.700 17.471 19.000 -1.382 0.000 0.822 138 A HN 0.195 nan 8.150 nan 0.000 0.444 139 Q N -0.326 119.196 119.800 -0.464 0.000 2.079 139 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 139 Q C 1.966 177.990 176.000 0.040 0.000 0.974 139 Q CA 2.619 58.398 55.803 -0.040 0.000 0.840 139 Q CB -0.984 27.811 28.738 0.095 0.000 0.898 139 Q HN 0.548 nan 8.270 nan 0.000 0.430 140 T N 0.073 114.636 114.554 0.016 0.000 2.652 140 T HA -0.193 4.157 4.350 0.001 0.000 0.267 140 T C 1.330 176.060 174.700 0.050 0.000 1.039 140 T CA 1.515 63.638 62.100 0.037 0.000 1.153 140 T CB -0.776 68.113 68.868 0.035 0.000 0.863 140 T HN 0.439 nan 8.240 nan 0.000 0.428 141 Y N 2.153 122.453 120.300 0.000 0.000 2.081 141 Y HA -0.194 4.357 4.550 0.001 0.000 0.280 141 Y C 2.607 178.517 175.900 0.016 0.000 1.163 141 Y CA 1.379 59.482 58.100 0.004 0.000 1.135 141 Y CB -0.826 37.642 38.460 0.014 0.000 0.970 141 Y HN 0.188 nan 8.280 nan 0.000 0.498 142 A N -0.424 122.450 122.820 0.090 0.000 1.933 142 A HA -0.262 4.058 4.320 0.001 0.000 0.218 142 A C 2.124 179.698 177.584 -0.017 0.000 1.175 142 A CA 1.906 53.977 52.037 0.056 0.000 0.628 142 A CB -0.841 18.291 19.000 0.221 0.000 0.814 142 A HN 0.567 nan 8.150 nan 0.000 0.444 143 Q N 0.111 119.918 119.800 0.011 0.000 2.167 143 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 143 Q C 1.645 177.617 176.000 -0.048 0.000 0.970 143 Q CA 1.939 57.749 55.803 0.011 0.000 0.855 143 Q CB -0.374 28.387 28.738 0.039 0.000 0.911 143 Q HN 0.758 nan 8.270 nan 0.000 0.438 144 E N -0.614 119.518 120.200 -0.113 0.000 2.347 144 E HA -0.034 4.316 4.350 0.001 0.000 0.196 144 E C 0.539 177.030 176.600 -0.182 0.000 1.008 144 E CA 0.545 56.858 56.400 -0.144 0.000 0.852 144 E CB 0.184 29.778 29.700 -0.176 0.000 0.783 144 E HN 0.315 nan 8.360 nan 0.000 0.505 145 N N -0.757 117.809 118.700 -0.224 0.000 2.238 145 N HA 0.079 4.820 4.740 0.001 0.000 0.235 145 N C 0.282 175.731 175.510 -0.102 0.000 1.209 145 N CA 0.618 53.534 53.050 -0.223 0.000 0.879 145 N CB 1.796 40.018 38.487 -0.442 0.000 1.136 145 N HN 0.179 nan 8.380 nan 0.000 0.517 146 G N 1.472 110.242 108.800 -0.051 0.000 2.143 146 G HA2 -0.249 3.711 3.960 0.001 0.000 0.248 146 G HA3 -0.249 3.711 3.960 0.001 0.000 0.248 146 G C -0.057 174.865 174.900 0.037 0.000 0.991 146 G CA 0.892 45.992 45.100 -0.001 0.000 0.689 146 G HN 0.396 nan 8.290 nan 0.000 0.522 147 L N -2.644 118.608 121.223 0.047 0.000 2.303 147 L HA 1.007 5.348 4.340 0.001 0.000 0.256 147 L C 0.093 177.067 176.870 0.173 0.000 1.034 147 L CA -2.008 52.884 54.840 0.087 0.000 0.832 147 L CB 1.231 43.297 42.059 0.012 0.000 1.403 147 L HN 0.358 nan 8.230 nan 0.000 0.419 148 F N -0.210 119.787 119.950 0.078 0.000 2.470 148 F HA 0.744 5.271 4.527 0.000 0.000 0.329 148 F C -0.930 174.983 175.800 0.187 0.000 1.072 148 F CA -1.107 56.957 58.000 0.107 0.000 0.989 148 F CB 1.235 40.266 39.000 0.051 0.000 1.193 148 F HN 0.515 nan 8.300 nan 0.000 0.481 149 F N 4.412 124.451 119.950 0.148 0.000 2.443 149 F HA 0.682 5.210 4.527 0.001 0.000 0.335 149 F C -1.153 174.739 175.800 0.154 0.000 1.104 149 F CA -0.946 57.109 58.000 0.092 0.000 1.013 149 F CB 1.376 40.472 39.000 0.159 0.000 1.136 149 F HN 0.487 nan 8.300 nan 0.000 0.470 150 M N 4.544 123.752 119.600 -0.653 0.000 2.464 150 M HA 0.271 4.751 4.480 0.001 0.000 0.308 150 M C -0.988 174.648 176.300 -1.106 0.000 1.127 150 M CA -0.717 54.164 55.300 -0.699 0.000 0.913 150 M CB 2.410 34.858 32.600 -0.252 0.000 1.689 150 M HN 0.656 nan 8.290 nan 0.000 0.445 151 E N 1.681 121.353 120.200 -0.880 0.000 2.313 151 E HA 0.300 4.650 4.350 0.001 0.000 0.276 151 E C -0.419 175.990 176.600 -0.319 0.000 1.031 151 E CA 0.160 56.257 56.400 -0.506 0.000 0.857 151 E CB 1.147 30.697 29.700 -0.249 0.000 1.040 151 E HN 0.622 nan 8.360 nan 0.000 0.408 152 T N -0.496 113.901 114.554 -0.262 0.000 2.907 152 T HA 0.673 5.023 4.350 0.001 0.000 0.290 152 T C -0.528 174.082 174.700 -0.150 0.000 1.066 152 T CA -0.954 61.034 62.100 -0.187 0.000 1.012 152 T CB 1.800 70.562 68.868 -0.176 0.000 1.184 152 T HN 0.219 nan 8.240 nan 0.000 0.522 153 S N -0.943 114.684 115.700 -0.122 0.000 2.614 153 S HA 0.627 5.097 4.470 0.001 0.000 0.275 153 S C 0.692 175.215 174.600 -0.129 0.000 1.161 153 S CA -0.146 57.975 58.200 -0.132 0.000 0.969 153 S CB 1.123 64.246 63.200 -0.129 0.000 1.059 153 S HN 1.165 nan 8.310 nan 0.000 0.482 154 A N 4.439 127.161 122.820 -0.162 0.000 2.030 154 A HA 0.171 4.491 4.320 0.001 0.000 0.215 154 A C 1.858 179.207 177.584 -0.391 0.000 1.164 154 A CA 0.924 52.883 52.037 -0.130 0.000 0.697 154 A CB -0.314 18.706 19.000 0.033 0.000 0.827 154 A HN 0.797 nan 8.150 nan 0.000 0.457 155 K N 0.076 120.005 120.400 -0.784 0.000 2.062 155 K HA -0.115 4.205 4.320 0.001 0.000 0.205 155 K C 1.839 178.326 176.600 -0.189 0.000 1.051 155 K CA 1.878 57.535 56.287 -1.051 0.000 0.941 155 K CB -0.186 31.698 32.500 -1.026 0.000 0.719 155 K HN 0.514 nan 8.250 nan 0.000 0.440 156 T N -3.249 111.214 114.554 -0.152 0.000 3.060 156 T HA 0.332 4.683 4.350 0.001 0.000 0.249 156 T C 1.026 175.678 174.700 -0.080 0.000 1.079 156 T CA 0.572 62.626 62.100 -0.077 0.000 1.013 156 T CB 0.353 69.180 68.868 -0.069 0.000 0.975 156 T HN 0.337 nan 8.240 nan 0.000 0.518 157 A N 0.481 123.255 122.820 -0.077 0.000 3.661 157 A HA -0.184 4.137 4.320 0.001 0.000 0.269 157 A C 0.798 178.350 177.584 -0.054 0.000 1.056 157 A CA 1.198 53.207 52.037 -0.046 0.000 1.159 157 A CB -2.974 16.003 19.000 -0.038 0.000 1.105 157 A HN 0.715 nan 8.150 nan 0.000 0.907 158 T N 1.447 115.959 114.554 -0.071 0.000 2.849 158 T HA 0.300 4.650 4.350 0.001 0.000 0.289 158 T C 1.089 175.739 174.700 -0.082 0.000 1.010 158 T CA 0.781 62.836 62.100 -0.076 0.000 1.161 158 T CB 0.037 68.857 68.868 -0.080 0.000 0.989 158 T HN 0.861 nan 8.240 nan 0.000 0.523 159 N N 0.656 119.304 118.700 -0.085 0.000 2.815 159 N HA -0.195 4.546 4.740 0.001 0.000 0.247 159 N C 1.161 176.625 175.510 -0.075 0.000 1.030 159 N CA 0.957 53.949 53.050 -0.097 0.000 0.881 159 N CB -1.639 36.775 38.487 -0.123 0.000 1.134 159 N HN 0.474 nan 8.380 nan 0.000 0.582 160 V N 0.650 120.547 119.914 -0.028 0.000 2.223 160 V HA -0.239 3.881 4.120 0.001 0.000 0.244 160 V C 2.306 178.472 176.094 0.120 0.000 1.045 160 V CA 2.238 64.584 62.300 0.077 0.000 1.000 160 V CB -0.338 31.558 31.823 0.122 0.000 0.635 160 V HN 0.338 nan 8.190 nan 0.000 0.445 161 K N -0.178 120.233 120.400 0.019 0.000 2.063 161 K HA -0.246 4.074 4.320 0.001 0.000 0.208 161 K C 2.165 178.521 176.600 -0.406 0.000 1.048 161 K CA 1.990 58.185 56.287 -0.154 0.000 0.928 161 K CB -0.248 32.005 32.500 -0.413 0.000 0.713 161 K HN 0.502 nan 8.250 nan 0.000 0.442 162 E N 0.986 120.998 120.200 -0.313 0.000 2.023 162 E HA -0.199 4.152 4.350 0.001 0.000 0.196 162 E C 1.903 178.466 176.600 -0.062 0.000 1.003 162 E CA 1.182 57.456 56.400 -0.210 0.000 0.809 162 E CB -0.265 29.353 29.700 -0.138 0.000 0.755 162 E HN 0.256 nan 8.360 nan 0.000 0.449 163 I N -0.170 120.361 120.570 -0.065 0.000 2.151 163 I HA -0.341 3.829 4.170 0.001 0.000 0.243 163 I C 1.661 177.693 176.117 -0.140 0.000 1.080 163 I CA 1.406 62.665 61.300 -0.068 0.000 1.339 163 I CB -0.009 37.839 38.000 -0.253 0.000 1.039 163 I HN 0.046 nan 8.210 nan 0.000 0.409 164 F N -0.299 119.521 119.950 -0.218 0.000 2.113 164 F HA -0.240 4.288 4.527 0.002 0.000 0.297 164 F C 2.256 178.183 175.800 0.213 0.000 1.103 164 F CA 1.472 59.315 58.000 -0.261 0.000 1.248 164 F CB -0.990 37.375 39.000 -1.059 0.000 0.999 164 F HN 0.060 nan 8.300 nan 0.000 0.475 165 Y N 0.317 120.743 120.300 0.210 0.000 2.165 165 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 165 Y C 2.488 178.449 175.900 0.102 0.000 1.155 165 Y CA 1.396 59.601 58.100 0.176 0.000 1.164 165 Y CB -1.213 37.317 38.460 0.117 0.000 0.978 165 Y HN 0.072 nan 8.280 nan 0.000 0.513 166 E N 0.328 120.650 120.200 0.204 0.000 2.204 166 E HA -0.115 4.235 4.350 0.001 0.000 0.194 166 E C 2.093 178.716 176.600 0.038 0.000 0.989 166 E CA 0.888 57.277 56.400 -0.018 0.000 0.824 166 E CB -0.484 29.052 29.700 -0.273 0.000 0.756 166 E HN 0.484 nan 8.360 nan 0.000 0.477 167 I N -0.226 120.480 120.570 0.226 0.000 2.353 167 I HA -0.179 3.992 4.170 0.001 0.000 0.248 167 I C 2.186 178.483 176.117 0.300 0.000 1.119 167 I CA 0.863 62.334 61.300 0.284 0.000 1.417 167 I CB -0.352 37.763 38.000 0.192 0.000 1.078 167 I HN 0.157 nan 8.210 nan 0.000 0.421 168 A N 0.602 123.640 122.820 0.364 0.000 1.898 168 A HA -0.206 4.114 4.320 0.001 0.000 0.216 168 A C 2.403 180.038 177.584 0.086 0.000 1.181 168 A CA 1.149 53.317 52.037 0.219 0.000 0.620 168 A CB -0.561 18.520 19.000 0.135 0.000 0.819 168 A HN 0.227 nan 8.150 nan 0.000 0.442 169 R N -0.053 120.492 120.500 0.075 0.000 2.117 169 R HA -0.130 4.211 4.340 0.001 0.000 0.243 169 R C 1.825 178.138 176.300 0.021 0.000 1.143 169 R CA 1.732 57.845 56.100 0.023 0.000 0.968 169 R CB -0.245 30.055 30.300 0.000 0.000 0.863 169 R HN 0.583 nan 8.270 nan 0.000 0.444 170 R N -0.199 120.330 120.500 0.048 0.000 2.300 170 R HA 0.176 4.516 4.340 0.001 0.000 0.199 170 R C 0.446 176.782 176.300 0.060 0.000 0.920 170 R CA -0.191 55.938 56.100 0.049 0.000 1.046 170 R CB 0.145 30.488 30.300 0.072 0.000 0.984 170 R HN 0.078 nan 8.270 nan 0.000 0.493 171 L N 3.635 124.898 121.223 0.066 0.000 2.499 171 L HA 0.082 4.422 4.340 0.001 0.000 0.273 171 L C -1.345 175.546 176.870 0.035 0.000 1.195 171 L CA -1.231 53.646 54.840 0.061 0.000 0.882 171 L CB -0.037 42.058 42.059 0.061 0.000 1.133 171 L HN -0.000 nan 8.230 nan 0.000 0.483 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.114 63.100 0.024 0.000 0.800 172 P CB 0.000 31.716 31.700 0.027 0.000 0.726