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 3kiy_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 K N 0.675 121.058 120.400 -0.029 0.000 2.572 2 K HA 0.463 4.783 4.320 0.000 0.000 0.263 2 K C -0.785 175.444 176.600 -0.619 0.000 0.932 2 K CA -0.532 55.670 56.287 -0.141 0.000 0.838 2 K CB 2.251 34.799 32.500 0.080 0.000 1.366 2 K HN 0.670 nan 8.250 nan 0.000 0.425 3 T N 0.653 114.671 114.554 -0.893 0.000 3.040 3 T HA 0.069 4.419 4.350 0.000 0.000 0.266 3 T C 0.263 174.056 174.700 -1.511 0.000 1.005 3 T CA -0.119 61.210 62.100 -1.285 0.000 0.906 3 T CB -0.268 68.306 68.868 -0.490 0.000 1.082 3 T HN 0.718 nan 8.240 nan 0.000 0.531 4 Y N -0.453 119.847 120.300 -0.000 0.000 4.739 4 Y HA -0.315 4.235 4.550 0.000 0.000 0.249 4 Y C 1.026 176.926 175.900 -0.000 0.000 0.980 4 Y CA 0.153 58.256 58.100 0.005 0.000 2.065 4 Y CB -2.534 35.934 38.460 0.012 0.000 1.440 4 Y HN 0.225 nan 8.280 nan 0.000 0.511 5 V N 4.583 124.459 119.914 -0.062 0.000 2.960 5 V HA -0.070 4.050 4.120 0.000 0.000 0.282 5 V C -0.448 175.648 176.094 0.004 0.000 1.420 5 V CA -0.361 61.924 62.300 -0.025 0.000 1.448 5 V CB 0.752 32.524 31.823 -0.085 0.000 0.886 5 V HN 0.469 nan 8.190 nan 0.000 0.522 6 P HA 0.566 nan 4.420 nan 0.000 0.325 6 P C -1.507 175.793 177.300 0.000 0.000 1.298 6 P CA -0.758 62.352 63.100 0.016 0.000 0.771 6 P CB 1.334 33.049 31.700 0.025 0.000 1.389 7 K N -1.213 119.192 120.400 0.009 0.000 2.480 7 K HA 0.289 4.609 4.320 0.000 0.000 0.258 7 K C -0.375 176.234 176.600 0.014 0.000 0.990 7 K CA -0.812 55.478 56.287 0.005 0.000 0.857 7 K CB 1.484 33.989 32.500 0.008 0.000 1.384 7 K HN 0.312 nan 8.250 nan 0.000 0.446 8 Q N 1.402 121.211 119.800 0.014 0.000 2.264 8 Q HA 0.034 4.374 4.340 0.000 0.000 0.296 8 Q C -0.390 175.631 176.000 0.036 0.000 1.103 8 Q CA 0.219 56.037 55.803 0.025 0.000 0.967 8 Q CB 0.093 28.847 28.738 0.026 0.000 1.090 8 Q HN 0.192 nan 8.270 nan 0.000 0.379 9 V N 2.038 121.980 119.914 0.047 0.000 2.732 9 V HA 0.146 4.266 4.120 0.000 0.000 0.310 9 V C 0.047 176.184 176.094 0.072 0.000 1.053 9 V CA -0.935 61.399 62.300 0.057 0.000 0.957 9 V CB 1.918 33.778 31.823 0.063 0.000 1.018 9 V HN 0.661 nan 8.190 nan 0.000 0.452 10 E N 5.482 125.725 120.200 0.073 0.000 2.415 10 E HA 0.132 4.482 4.350 0.000 0.000 0.260 10 E C -2.161 174.508 176.600 0.115 0.000 1.016 10 E CA -1.419 55.033 56.400 0.086 0.000 0.924 10 E CB 0.394 30.137 29.700 0.072 0.000 0.961 10 E HN 0.438 nan 8.360 nan 0.000 0.459 11 P HA 0.007 nan 4.420 nan 0.000 0.262 11 P C -0.497 176.914 177.300 0.185 0.000 1.199 11 P CA 0.027 63.238 63.100 0.185 0.000 0.763 11 P CB 0.565 32.431 31.700 0.277 0.000 0.790 12 R N 2.966 123.574 120.500 0.181 0.000 2.615 12 R HA 0.342 4.682 4.340 0.000 0.000 0.270 12 R C -0.914 175.502 176.300 0.193 0.000 1.081 12 R CA 0.103 56.324 56.100 0.201 0.000 1.154 12 R CB 0.438 30.831 30.300 0.156 0.000 1.063 12 R HN 0.441 nan 8.270 nan 0.000 0.519 13 W N 2.595 123.916 121.300 0.034 0.000 2.683 13 W HA 0.427 5.087 4.660 0.000 0.000 0.329 13 W C -1.281 175.245 176.519 0.013 0.000 1.037 13 W CA -0.453 56.908 57.345 0.027 0.000 1.232 13 W CB 1.880 31.303 29.460 -0.061 0.000 1.390 13 W HN 0.150 nan 8.180 nan 0.000 0.465 14 V N 5.563 125.590 119.914 0.188 0.000 2.555 14 V HA 0.438 4.558 4.120 0.000 0.000 0.302 14 V C -0.556 175.579 176.094 0.068 0.000 1.038 14 V CA -1.196 61.164 62.300 0.100 0.000 0.887 14 V CB 1.693 33.541 31.823 0.042 0.000 0.991 14 V HN 0.353 nan 8.190 nan 0.000 0.434 15 L N 6.349 127.586 121.223 0.024 0.000 2.295 15 L HA 0.707 5.047 4.340 0.000 0.000 0.285 15 L C -0.752 176.112 176.870 -0.010 0.000 1.035 15 L CA -0.071 54.748 54.840 -0.035 0.000 0.806 15 L CB 1.075 43.074 42.059 -0.099 0.000 1.214 15 L HN 0.794 nan 8.230 nan 0.000 0.426 16 I N 4.224 124.794 120.570 -0.000 0.000 2.913 16 I HA 0.442 4.612 4.170 0.000 0.000 0.302 16 I C -1.906 174.227 176.117 0.026 0.000 1.246 16 I CA -0.289 61.018 61.300 0.012 0.000 1.010 16 I CB 2.563 40.569 38.000 0.010 0.000 1.259 16 I HN 0.688 nan 8.210 nan 0.000 0.434 17 D N 5.239 125.655 120.400 0.027 0.000 2.686 17 D HA 0.258 4.898 4.640 0.000 0.000 0.229 17 D C -0.959 175.360 176.300 0.031 0.000 1.391 17 D CA -0.139 53.883 54.000 0.037 0.000 0.948 17 D CB 1.035 41.865 40.800 0.050 0.000 1.513 17 D HN 0.604 nan 8.370 nan 0.000 0.522 18 A N 3.405 126.241 122.820 0.027 0.000 3.135 18 A HA 0.248 4.568 4.320 0.000 0.000 0.253 18 A C 1.560 179.161 177.584 0.028 0.000 1.638 18 A CA 0.053 52.104 52.037 0.023 0.000 1.295 18 A CB -0.486 18.525 19.000 0.019 0.000 1.106 18 A HN 0.572 nan 8.150 nan 0.000 0.648 19 E N 0.135 120.355 120.200 0.032 0.000 2.253 19 E HA -0.220 4.130 4.350 0.000 0.000 0.202 19 E C 1.131 177.749 176.600 0.030 0.000 1.014 19 E CA 1.468 57.889 56.400 0.035 0.000 0.823 19 E CB -0.234 29.488 29.700 0.037 0.000 0.736 19 E HN 0.477 nan 8.360 nan 0.000 0.478 20 G N 1.028 109.843 108.800 0.025 0.000 3.609 20 G HA2 0.082 4.042 3.960 0.000 0.000 0.280 20 G HA3 0.082 4.042 3.960 0.000 0.000 0.280 20 G C -0.137 174.776 174.900 0.021 0.000 1.155 20 G CA -0.564 44.549 45.100 0.022 0.000 0.876 20 G HN 0.072 nan 8.290 nan 0.000 0.535 21 K N 0.256 120.670 120.400 0.023 0.000 2.123 21 K HA 0.432 4.752 4.320 0.000 0.000 0.248 21 K C -0.231 176.383 176.600 0.024 0.000 0.969 21 K CA -0.533 55.766 56.287 0.021 0.000 0.882 21 K CB 0.968 33.480 32.500 0.020 0.000 1.080 21 K HN -0.018 nan 8.250 nan 0.000 0.441 22 T N 3.611 118.178 114.554 0.021 0.000 2.761 22 T HA 0.075 4.425 4.350 0.000 0.000 0.287 22 T C 0.304 175.022 174.700 0.029 0.000 0.931 22 T CA -0.220 61.894 62.100 0.024 0.000 1.164 22 T CB -0.290 68.590 68.868 0.019 0.000 0.876 22 T HN 0.491 nan 8.240 nan 0.000 0.534 23 L N 3.361 124.606 121.223 0.037 0.000 2.514 23 L HA 0.404 4.744 4.340 0.000 0.000 0.280 23 L C 1.217 178.114 176.870 0.046 0.000 1.223 23 L CA 1.310 56.178 54.840 0.046 0.000 0.864 23 L CB -0.170 41.925 42.059 0.060 0.000 1.118 23 L HN 0.813 nan 8.230 nan 0.000 0.494 24 G N 3.441 112.270 108.800 0.049 0.000 3.079 24 G HA2 -0.303 3.658 3.960 0.000 0.000 0.214 24 G HA3 -0.303 3.658 3.960 0.000 0.000 0.214 24 G C 1.119 176.038 174.900 0.030 0.000 1.335 24 G CA 0.305 45.432 45.100 0.045 0.000 0.822 24 G HN 0.707 nan 8.290 nan 0.000 0.545 25 R N 0.508 121.022 120.500 0.024 0.000 2.235 25 R HA 0.198 4.538 4.340 0.000 0.000 0.213 25 R C 2.511 178.820 176.300 0.014 0.000 1.059 25 R CA 1.460 57.569 56.100 0.015 0.000 0.997 25 R CB -0.157 30.151 30.300 0.013 0.000 0.884 25 R HN 0.555 nan 8.270 nan 0.000 0.462 26 L N 0.056 121.291 121.223 0.020 0.000 2.130 26 L HA 0.235 4.575 4.340 0.000 0.000 0.200 26 L C 2.209 179.090 176.870 0.018 0.000 1.075 26 L CA 1.594 56.445 54.840 0.018 0.000 0.768 26 L CB -0.699 41.373 42.059 0.023 0.000 0.933 26 L HN -0.014 nan 8.230 nan 0.000 0.451 27 A N -1.157 121.679 122.820 0.027 0.000 2.070 27 A HA -0.177 4.143 4.320 0.000 0.000 0.220 27 A C 2.327 179.924 177.584 0.022 0.000 1.159 27 A CA 1.991 54.046 52.037 0.030 0.000 0.656 27 A CB -1.315 17.715 19.000 0.050 0.000 0.800 27 A HN 0.558 nan 8.150 nan 0.000 0.453 28 T N -0.524 114.041 114.554 0.018 0.000 2.746 28 T HA -0.148 4.202 4.350 0.000 0.000 0.267 28 T C 1.963 176.663 174.700 -0.000 0.000 1.039 28 T CA 1.977 64.082 62.100 0.009 0.000 1.142 28 T CB -0.218 68.653 68.868 0.005 0.000 0.866 28 T HN 0.628 nan 8.240 nan 0.000 0.444 29 K N 0.393 120.794 120.400 0.001 0.000 2.001 29 K HA 0.054 4.374 4.320 0.000 0.000 0.208 29 K C 2.236 178.837 176.600 0.003 0.000 1.048 29 K CA 1.358 57.644 56.287 -0.001 0.000 0.932 29 K CB -0.332 32.168 32.500 -0.001 0.000 0.715 29 K HN 0.358 nan 8.250 nan 0.000 0.437 30 I N 1.690 122.261 120.570 0.002 0.000 2.113 30 I HA -0.386 3.784 4.170 0.000 0.000 0.242 30 I C 2.636 178.747 176.117 -0.010 0.000 1.057 30 I CA 1.515 62.813 61.300 -0.004 0.000 1.314 30 I CB -0.748 37.247 38.000 -0.009 0.000 1.022 30 I HN 0.206 nan 8.210 nan 0.000 0.408 31 A N 1.187 124.003 122.820 -0.007 0.000 1.869 31 A HA -0.285 4.035 4.320 0.000 0.000 0.218 31 A C 2.356 179.926 177.584 -0.023 0.000 1.203 31 A CA 3.100 55.131 52.037 -0.011 0.000 0.638 31 A CB -1.505 17.494 19.000 -0.001 0.000 0.831 31 A HN 0.549 nan 8.150 nan 0.000 0.450 32 T N -0.919 113.618 114.554 -0.028 0.000 2.946 32 T HA -0.065 4.285 4.350 0.000 0.000 0.271 32 T C 1.456 176.149 174.700 -0.012 0.000 1.104 32 T CA 1.431 63.497 62.100 -0.057 0.000 1.114 32 T CB -0.236 68.598 68.868 -0.056 0.000 0.867 32 T HN 0.190 nan 8.240 nan 0.000 0.513 33 L N -0.251 121.002 121.223 0.050 0.000 2.249 33 L HA 0.200 4.541 4.340 0.000 0.000 0.207 33 L C 2.225 179.110 176.870 0.025 0.000 1.090 33 L CA 0.612 55.544 54.840 0.155 0.000 0.802 33 L CB -0.565 41.569 42.059 0.124 0.000 0.947 33 L HN 0.157 nan 8.230 nan 0.000 0.453 34 L N -0.060 121.143 121.223 -0.033 0.000 1.989 34 L HA -0.149 4.191 4.340 0.000 0.000 0.211 34 L C 1.032 177.867 176.870 -0.058 0.000 1.071 34 L CA 1.480 56.270 54.840 -0.085 0.000 0.749 34 L CB -1.064 40.945 42.059 -0.084 0.000 0.890 34 L HN 0.269 nan 8.230 nan 0.000 0.431 35 R N -0.227 120.263 120.500 -0.017 0.000 2.265 35 R HA 0.278 4.618 4.340 0.000 0.000 0.314 35 R C 1.102 177.392 176.300 -0.017 0.000 1.053 35 R CA 0.260 56.419 56.100 0.099 0.000 0.931 35 R CB 0.180 30.570 30.300 0.151 0.000 1.024 35 R HN 0.155 nan 8.270 nan 0.000 0.457 36 G N 2.261 111.094 108.800 0.056 0.000 3.079 36 G HA2 -0.216 3.744 3.960 0.000 0.000 0.205 36 G HA3 -0.216 3.744 3.960 0.000 0.000 0.205 36 G C 0.987 175.676 174.900 -0.352 0.000 1.203 36 G CA 0.012 44.950 45.100 -0.270 0.000 0.929 36 G HN 0.641 nan 8.290 nan 0.000 0.498 37 K N 0.612 120.742 120.400 -0.451 0.000 2.520 37 K HA -0.181 4.139 4.320 0.000 0.000 0.198 37 K C 1.935 178.283 176.600 -0.419 0.000 1.045 37 K CA 1.322 57.124 56.287 -0.808 0.000 0.934 37 K CB -0.132 31.820 32.500 -0.913 0.000 0.766 37 K HN 0.843 nan 8.250 nan 0.000 0.483 38 H N -1.482 117.506 119.070 -0.136 0.000 2.562 38 H HA 0.063 4.619 4.556 0.000 0.000 0.267 38 H C -0.183 175.127 175.328 -0.030 0.000 0.959 38 H CA -0.467 55.531 56.048 -0.084 0.000 1.204 38 H CB 0.187 29.917 29.762 -0.054 0.000 1.430 38 H HN 0.015 nan 8.280 nan 0.000 0.545 39 R N 1.469 122.035 120.500 0.110 0.000 2.589 39 R HA 0.329 4.670 4.340 0.000 0.000 0.293 39 R C -2.098 174.276 176.300 0.123 0.000 0.963 39 R CA -2.042 54.167 56.100 0.182 0.000 0.905 39 R CB 0.721 31.155 30.300 0.224 0.000 1.144 39 R HN -0.149 nan 8.270 nan 0.000 0.459 40 P HA -0.219 nan 4.420 nan 0.000 0.219 40 P C -0.183 177.205 177.300 0.145 0.000 1.144 40 P CA 1.161 64.326 63.100 0.108 0.000 0.806 40 P CB 0.234 31.980 31.700 0.076 0.000 0.771 41 D N -1.259 119.227 120.400 0.143 0.000 2.182 41 D HA -0.132 4.508 4.640 0.000 0.000 0.201 41 D C 0.730 177.127 176.300 0.162 0.000 0.986 41 D CA 0.246 54.324 54.000 0.130 0.000 0.847 41 D CB -0.651 40.210 40.800 0.102 0.000 0.942 41 D HN 0.298 nan 8.370 nan 0.000 0.467 42 W N 1.589 122.877 121.300 -0.019 0.000 2.528 42 W HA -0.245 4.415 4.660 0.000 0.000 0.312 42 W C -0.978 175.536 176.519 -0.007 0.000 0.744 42 W CA 0.842 58.167 57.345 -0.033 0.000 0.741 42 W CB 0.122 29.560 29.460 -0.036 0.000 0.969 42 W HN -0.095 nan 8.180 nan 0.000 0.500 43 T N 7.409 121.407 114.554 -0.927 0.000 3.348 43 T HA 0.097 4.447 4.350 0.000 0.000 0.328 43 T C -1.153 172.857 174.700 -1.149 0.000 0.913 43 T CA -0.802 60.787 62.100 -0.851 0.000 1.043 43 T CB 1.628 70.269 68.868 -0.377 0.000 1.021 43 T HN 0.314 nan 8.240 nan 0.000 0.461 44 P HA -0.110 nan 4.420 nan 0.000 0.234 44 P C 0.392 177.472 177.300 -0.366 0.000 1.162 44 P CA 1.078 63.719 63.100 -0.765 0.000 0.759 44 P CB -0.062 31.423 31.700 -0.359 0.000 0.813 45 N N -2.059 116.442 118.700 -0.331 0.000 2.299 45 N HA 0.141 4.881 4.740 0.000 0.000 0.246 45 N C 0.565 175.979 175.510 -0.160 0.000 1.254 45 N CA -0.503 52.434 53.050 -0.187 0.000 0.879 45 N CB 0.570 38.972 38.487 -0.142 0.000 1.214 45 N HN -0.103 nan 8.380 nan 0.000 0.510 46 V N -0.849 118.950 119.914 -0.192 0.000 3.161 46 V HA 0.635 4.756 4.120 0.000 0.000 0.228 46 V C -0.291 175.742 176.094 -0.102 0.000 1.415 46 V CA 0.669 62.892 62.300 -0.130 0.000 1.285 46 V CB 0.199 31.946 31.823 -0.126 0.000 1.100 46 V HN 0.485 nan 8.190 nan 0.000 0.478 47 A N 1.370 124.118 122.820 -0.119 0.000 2.798 47 A HA -0.069 4.251 4.320 0.000 0.000 0.267 47 A C -0.124 177.429 177.584 -0.052 0.000 1.338 47 A CA 0.817 52.808 52.037 -0.077 0.000 0.722 47 A CB -2.190 16.764 19.000 -0.077 0.000 1.112 47 A HN 1.154 nan 8.150 nan 0.000 0.368 48 M N 0.153 119.735 119.600 -0.030 0.000 2.869 48 M HA 0.536 5.016 4.480 0.000 0.000 0.338 48 M C 0.764 177.073 176.300 0.016 0.000 1.227 48 M CA 0.267 55.572 55.300 0.007 0.000 0.946 48 M CB 0.112 32.721 32.600 0.016 0.000 1.299 48 M HN 1.194 nan 8.290 nan 0.000 0.518 49 G N -0.368 108.419 108.800 -0.023 0.000 2.504 49 G HA2 0.470 4.430 3.960 0.000 0.000 0.288 49 G HA3 0.470 4.430 3.960 0.000 0.000 0.288 49 G C -0.904 173.978 174.900 -0.030 0.000 1.182 49 G CA -0.566 44.507 45.100 -0.045 0.000 0.894 49 G HN 0.290 nan 8.290 nan 0.000 0.521 50 D N -0.645 119.780 120.400 0.042 0.000 2.362 50 D HA 0.211 4.851 4.640 0.000 0.000 0.242 50 D C -0.380 175.855 176.300 -0.109 0.000 1.132 50 D CA 0.286 54.322 54.000 0.060 0.000 0.907 50 D CB 0.726 41.611 40.800 0.142 0.000 1.195 50 D HN 0.071 nan 8.370 nan 0.000 0.429 51 F N 1.276 120.954 119.950 -0.453 0.000 2.462 51 F HA 0.168 4.695 4.527 0.000 0.000 0.354 51 F C 0.142 175.656 175.800 -0.477 0.000 1.192 51 F CA -0.546 57.014 58.000 -0.733 0.000 1.173 51 F CB 0.262 38.179 39.000 -1.806 0.000 1.402 51 F HN -0.066 nan 8.300 nan 0.000 0.595 52 V N 4.793 124.606 119.914 -0.169 0.000 2.470 52 V HA 0.152 4.272 4.120 0.000 0.000 0.276 52 V C 0.058 176.129 176.094 -0.038 0.000 1.040 52 V CA -0.420 61.837 62.300 -0.072 0.000 1.008 52 V CB 1.138 32.921 31.823 -0.066 0.000 0.990 52 V HN 0.281 nan 8.190 nan 0.000 0.477 53 V N 6.587 126.530 119.914 0.048 0.000 2.284 53 V HA 0.266 4.386 4.120 0.000 0.000 0.274 53 V C 0.045 176.210 176.094 0.118 0.000 1.023 53 V CA -0.522 61.861 62.300 0.139 0.000 0.808 53 V CB 1.473 33.413 31.823 0.195 0.000 1.035 53 V HN 0.615 nan 8.190 nan 0.000 0.445 54 V N 5.696 125.688 119.914 0.130 0.000 2.555 54 V HA 0.296 4.416 4.120 0.000 0.000 0.286 54 V C 0.419 176.646 176.094 0.222 0.000 1.044 54 V CA 0.070 62.440 62.300 0.117 0.000 1.026 54 V CB 1.652 33.516 31.823 0.069 0.000 0.981 54 V HN 0.551 nan 8.190 nan 0.000 0.480 55 V N 4.882 124.892 119.914 0.160 0.000 3.211 55 V HA 0.390 4.510 4.120 0.000 0.000 0.319 55 V C 0.888 177.074 176.094 0.153 0.000 1.096 55 V CA -0.711 61.705 62.300 0.193 0.000 1.029 55 V CB 1.576 33.478 31.823 0.131 0.000 1.137 55 V HN 1.129 nan 8.190 nan 0.000 0.453 56 N N 1.291 120.082 118.700 0.151 0.000 2.780 56 N HA -0.216 4.524 4.740 0.000 0.000 0.296 56 N C 0.346 175.911 175.510 0.092 0.000 1.074 56 N CA 0.294 53.410 53.050 0.110 0.000 0.806 56 N CB -0.139 38.395 38.487 0.078 0.000 0.966 56 N HN 0.851 nan 8.380 nan 0.000 0.585 57 A N 3.340 126.218 122.820 0.098 0.000 2.933 57 A HA 0.146 4.466 4.320 0.000 0.000 0.186 57 A C 0.640 178.257 177.584 0.055 0.000 2.018 57 A CA 0.984 53.063 52.037 0.070 0.000 0.978 57 A CB -0.239 18.798 19.000 0.062 0.000 1.847 57 A HN 0.921 nan 8.150 nan 0.000 0.825 58 D N -2.576 117.851 120.400 0.045 0.000 4.688 58 D HA -0.309 4.331 4.640 0.000 0.000 0.309 58 D C 0.128 176.449 176.300 0.036 0.000 2.492 58 D CA 1.319 55.341 54.000 0.036 0.000 1.018 58 D CB -0.446 40.373 40.800 0.032 0.000 1.164 58 D HN 0.774 nan 8.370 nan 0.000 1.322 59 K N -1.793 118.626 120.400 0.030 0.000 7.382 59 K HA -0.272 4.048 4.320 0.000 0.000 0.476 59 K C 0.886 177.505 176.600 0.030 0.000 0.371 59 K CA 1.792 58.096 56.287 0.029 0.000 1.942 59 K CB -2.381 30.137 32.500 0.030 0.000 0.717 59 K HN 0.772 nan 8.250 nan 0.000 0.835 60 I N 3.690 124.280 120.570 0.034 0.000 3.321 60 I HA -0.268 3.902 4.170 0.000 0.000 0.308 60 I C 1.036 177.174 176.117 0.034 0.000 1.069 60 I CA 0.478 61.799 61.300 0.036 0.000 2.066 60 I CB -0.219 37.806 38.000 0.042 0.000 1.064 60 I HN 0.112 nan 8.210 nan 0.000 0.402 61 R N 4.919 125.438 120.500 0.030 0.000 2.811 61 R HA 0.416 4.756 4.340 0.000 0.000 0.265 61 R C -0.260 176.058 176.300 0.031 0.000 1.026 61 R CA -0.469 55.647 56.100 0.027 0.000 1.142 61 R CB 0.587 30.900 30.300 0.022 0.000 1.027 61 R HN 0.531 nan 8.270 nan 0.000 0.465 62 V N 1.849 121.780 119.914 0.028 0.000 2.671 62 V HA 0.197 4.317 4.120 0.000 0.000 0.292 62 V C -0.064 176.043 176.094 0.021 0.000 1.115 62 V CA -0.394 61.924 62.300 0.029 0.000 0.918 62 V CB 1.755 33.601 31.823 0.037 0.000 1.036 62 V HN 1.009 nan 8.190 nan 0.000 0.445 63 T N 3.844 118.408 114.554 0.017 0.000 2.748 63 T HA 0.616 4.966 4.350 0.000 0.000 0.304 63 T C 1.088 175.793 174.700 0.010 0.000 1.041 63 T CA 0.763 62.870 62.100 0.012 0.000 1.033 63 T CB 0.966 69.839 68.868 0.009 0.000 0.995 63 T HN 2.491 nan 8.240 nan 0.000 0.536 64 G N 1.253 110.057 108.800 0.007 0.000 2.581 64 G HA2 -0.287 3.673 3.960 0.000 0.000 0.289 64 G HA3 -0.287 3.673 3.960 0.000 0.000 0.289 64 G C -0.060 174.844 174.900 0.007 0.000 1.303 64 G CA 0.408 45.511 45.100 0.005 0.000 0.931 64 G HN 1.374 nan 8.290 nan 0.000 0.555 65 K N -0.180 120.223 120.400 0.004 0.000 3.000 65 K HA 0.473 4.793 4.320 0.000 0.000 0.239 65 K C 1.064 177.667 176.600 0.006 0.000 1.269 65 K CA -0.165 56.126 56.287 0.007 0.000 1.220 65 K CB 0.746 33.249 32.500 0.005 0.000 1.645 65 K HN 0.466 nan 8.250 nan 0.000 0.423 66 K N 0.608 121.014 120.400 0.009 0.000 2.211 66 K HA 0.035 4.355 4.320 0.000 0.000 0.203 66 K C 0.616 177.230 176.600 0.024 0.000 1.050 66 K CA 0.533 56.825 56.287 0.009 0.000 0.945 66 K CB -0.074 32.434 32.500 0.013 0.000 0.732 66 K HN 0.360 nan 8.250 nan 0.000 0.451 67 L N 1.197 122.437 121.223 0.030 0.000 2.464 67 L HA -0.022 4.318 4.340 0.000 0.000 0.264 67 L C 0.984 177.871 176.870 0.028 0.000 1.199 67 L CA 0.077 54.940 54.840 0.038 0.000 0.818 67 L CB 0.454 42.532 42.059 0.032 0.000 1.102 67 L HN 0.334 nan 8.230 nan 0.000 0.473 68 E N -0.318 119.901 120.200 0.031 0.000 5.003 68 E HA -0.322 4.028 4.350 0.000 0.000 0.166 68 E C 1.429 178.038 176.600 0.015 0.000 1.244 68 E CA 1.965 58.378 56.400 0.022 0.000 2.281 68 E CB -0.689 29.020 29.700 0.015 0.000 1.825 68 E HN 0.764 nan 8.360 nan 0.000 0.420 69 Q N 0.824 120.629 119.800 0.008 0.000 2.036 69 Q HA 0.054 4.394 4.340 0.000 0.000 0.195 69 Q C 1.337 177.324 176.000 -0.023 0.000 0.971 69 Q CA 0.600 56.400 55.803 -0.006 0.000 0.826 69 Q CB -0.045 28.686 28.738 -0.010 0.000 0.896 69 Q HN 0.209 nan 8.270 nan 0.000 0.449 70 K N 1.765 122.145 120.400 -0.033 0.000 2.395 70 K HA 0.082 4.402 4.320 0.000 0.000 0.283 70 K C -0.751 175.786 176.600 -0.105 0.000 1.068 70 K CA 0.129 56.357 56.287 -0.099 0.000 1.039 70 K CB -0.046 32.388 32.500 -0.110 0.000 0.924 70 K HN 0.008 nan 8.250 nan 0.000 0.468 71 I N 5.146 125.624 120.570 -0.153 0.000 2.412 71 I HA 0.208 4.378 4.170 0.000 0.000 0.296 71 I C -0.614 175.364 176.117 -0.232 0.000 0.987 71 I CA -1.100 60.146 61.300 -0.090 0.000 1.180 71 I CB 1.010 38.990 38.000 -0.034 0.000 1.340 71 I HN 0.525 nan 8.210 nan 0.000 0.455 72 Y N 3.086 123.351 120.300 -0.058 0.000 2.352 72 Y HA 0.404 4.954 4.550 0.000 0.000 0.326 72 Y C 0.441 176.326 175.900 -0.025 0.000 1.166 72 Y CA -0.447 57.602 58.100 -0.086 0.000 1.182 72 Y CB 1.730 40.112 38.460 -0.130 0.000 1.216 72 Y HN 0.386 nan 8.280 nan 0.000 0.474 73 T N 4.671 119.292 114.554 0.111 0.000 2.823 73 T HA 0.620 4.970 4.350 0.000 0.000 0.279 73 T C -0.480 174.301 174.700 0.135 0.000 0.998 73 T CA -1.007 61.154 62.100 0.102 0.000 0.994 73 T CB 0.840 69.749 68.868 0.067 0.000 0.960 73 T HN 0.425 nan 8.240 nan 0.000 0.448 74 R N 1.797 122.372 120.500 0.126 0.000 2.564 74 R HA 0.397 4.737 4.340 0.000 0.000 0.284 74 R C -1.899 174.498 176.300 0.162 0.000 1.031 74 R CA -0.880 55.296 56.100 0.126 0.000 0.904 74 R CB 2.373 32.721 30.300 0.079 0.000 1.199 74 R HN 0.727 nan 8.270 nan 0.000 0.443 75 Y N 1.735 122.059 120.300 0.039 0.000 2.361 75 Y HA 0.368 4.918 4.550 0.000 0.000 0.337 75 Y C -0.717 175.218 175.900 0.058 0.000 0.965 75 Y CA -0.597 57.530 58.100 0.045 0.000 1.091 75 Y CB 1.671 40.156 38.460 0.042 0.000 1.182 75 Y HN 0.634 nan 8.280 nan 0.000 0.450 76 S N 2.645 117.989 115.700 -0.593 0.000 2.578 76 S HA 0.395 4.865 4.470 0.000 0.000 0.283 76 S C 1.099 175.211 174.600 -0.813 0.000 1.195 76 S CA -0.351 57.579 58.200 -0.449 0.000 1.050 76 S CB 1.519 64.586 63.200 -0.222 0.000 1.012 76 S HN 1.191 nan 8.310 nan 0.000 0.511 77 G N 0.651 109.248 108.800 -0.339 0.000 2.657 77 G HA2 -0.016 3.944 3.960 0.000 0.000 0.210 77 G HA3 -0.016 3.944 3.960 0.000 0.000 0.210 77 G C -0.187 174.584 174.900 -0.214 0.000 1.145 77 G CA 0.652 45.600 45.100 -0.253 0.000 0.776 77 G HN 0.640 nan 8.290 nan 0.000 0.540 78 Y N -0.124 119.980 120.300 -0.327 0.000 2.418 78 Y HA 0.468 5.018 4.550 0.000 0.000 0.327 78 Y C -1.883 174.005 175.900 -0.019 0.000 1.309 78 Y CA -2.747 55.278 58.100 -0.126 0.000 1.423 78 Y CB 0.351 38.742 38.460 -0.115 0.000 1.423 78 Y HN -0.147 nan 8.280 nan 0.000 0.532 79 P HA 0.236 nan 4.420 nan 0.000 0.282 79 P C 0.247 177.639 177.300 0.153 0.000 1.249 79 P CA 0.312 63.507 63.100 0.160 0.000 0.806 79 P CB 0.930 32.692 31.700 0.104 0.000 0.984 80 G N 2.295 111.189 108.800 0.157 0.000 2.225 80 G HA2 -0.285 3.675 3.960 0.000 0.000 0.272 80 G HA3 -0.285 3.675 3.960 0.000 0.000 0.272 80 G C 0.992 175.967 174.900 0.126 0.000 0.996 80 G CA 0.381 45.555 45.100 0.125 0.000 0.710 80 G HN 0.836 nan 8.290 nan 0.000 0.522 81 G N -0.635 108.255 108.800 0.150 0.000 3.262 81 G HA2 0.354 4.314 3.960 0.000 0.000 0.222 81 G HA3 0.354 4.314 3.960 0.000 0.000 0.222 81 G C 0.406 175.373 174.900 0.113 0.000 1.269 81 G CA 0.346 45.473 45.100 0.046 0.000 1.032 81 G HN 0.925 nan 8.290 nan 0.000 0.502 82 L N 0.784 122.125 121.223 0.198 0.000 2.259 82 L HA 0.433 4.773 4.340 0.000 0.000 0.288 82 L C -0.204 176.730 176.870 0.107 0.000 1.051 82 L CA -0.817 54.144 54.840 0.201 0.000 0.824 82 L CB 0.593 42.761 42.059 0.180 0.000 1.206 82 L HN -0.161 nan 8.230 nan 0.000 0.429 83 K N 5.239 125.693 120.400 0.090 0.000 2.172 83 K HA 0.393 4.713 4.320 0.000 0.000 0.276 83 K C -0.790 175.851 176.600 0.069 0.000 1.013 83 K CA -0.437 55.887 56.287 0.061 0.000 0.913 83 K CB 1.389 33.914 32.500 0.043 0.000 1.055 83 K HN 0.526 nan 8.250 nan 0.000 0.461 84 K N 3.651 124.086 120.400 0.058 0.000 2.502 84 K HA 0.487 4.807 4.320 0.000 0.000 0.254 84 K C -0.272 176.366 176.600 0.063 0.000 0.947 84 K CA -0.458 55.865 56.287 0.059 0.000 0.834 84 K CB 1.223 33.748 32.500 0.041 0.000 1.112 84 K HN 0.532 nan 8.250 nan 0.000 0.427 85 I N 0.373 120.998 120.570 0.092 0.000 2.533 85 I HA 0.492 4.662 4.170 0.000 0.000 0.290 85 I C -2.602 173.602 176.117 0.144 0.000 1.056 85 I CA -2.869 58.489 61.300 0.097 0.000 1.057 85 I CB 2.016 40.066 38.000 0.084 0.000 1.240 85 I HN 0.343 nan 8.210 nan 0.000 0.423 86 P HA 0.090 nan 4.420 nan 0.000 0.274 86 P C 0.817 178.216 177.300 0.165 0.000 1.231 86 P CA -0.398 62.771 63.100 0.115 0.000 0.790 86 P CB 2.074 33.812 31.700 0.064 0.000 0.951 87 L N 1.608 122.955 121.223 0.206 0.000 2.021 87 L HA -0.249 4.091 4.340 0.000 0.000 0.215 87 L C 2.438 179.362 176.870 0.091 0.000 1.074 87 L CA 1.926 56.898 54.840 0.220 0.000 0.760 87 L CB -0.502 41.677 42.059 0.200 0.000 0.889 87 L HN 0.464 nan 8.230 nan 0.000 0.433 88 E N -0.214 120.027 120.200 0.069 0.000 2.082 88 E HA -0.315 4.035 4.350 0.000 0.000 0.215 88 E C 2.053 178.670 176.600 0.027 0.000 1.048 88 E CA 1.707 58.131 56.400 0.040 0.000 0.869 88 E CB -0.222 29.498 29.700 0.033 0.000 0.773 88 E HN 0.410 nan 8.360 nan 0.000 0.466 89 K N -0.021 120.397 120.400 0.030 0.000 2.209 89 K HA -0.084 4.236 4.320 0.000 0.000 0.204 89 K C 2.033 178.638 176.600 0.009 0.000 1.048 89 K CA 0.805 57.103 56.287 0.020 0.000 0.940 89 K CB -0.190 32.328 32.500 0.030 0.000 0.729 89 K HN 0.211 nan 8.250 nan 0.000 0.451 90 M N 0.386 119.980 119.600 -0.010 0.000 2.077 90 M HA -0.078 4.402 4.480 0.000 0.000 0.261 90 M C 2.308 178.595 176.300 -0.022 0.000 1.070 90 M CA 1.326 56.593 55.300 -0.054 0.000 1.125 90 M CB -0.769 31.700 32.600 -0.219 0.000 1.339 90 M HN 0.064 nan 8.290 nan 0.000 0.409 91 L N -0.316 120.898 121.223 -0.015 0.000 1.994 91 L HA -0.157 4.183 4.340 0.000 0.000 0.208 91 L C 2.662 179.527 176.870 -0.007 0.000 1.071 91 L CA 1.226 56.064 54.840 -0.002 0.000 0.745 91 L CB -1.064 41.001 42.059 0.010 0.000 0.892 91 L HN 0.266 nan 8.230 nan 0.000 0.431 92 A N -1.386 121.429 122.820 -0.007 0.000 2.042 92 A HA -0.208 4.112 4.320 0.000 0.000 0.222 92 A C 1.286 178.843 177.584 -0.045 0.000 1.167 92 A CA 2.168 54.195 52.037 -0.017 0.000 0.649 92 A CB -0.470 18.525 19.000 -0.008 0.000 0.809 92 A HN 0.445 nan 8.150 nan 0.000 0.457 93 T N -2.272 112.247 114.554 -0.059 0.000 4.054 93 T HA 0.454 4.804 4.350 0.000 0.000 0.353 93 T C -0.807 173.808 174.700 -0.142 0.000 0.979 93 T CA -0.223 61.777 62.100 -0.166 0.000 1.047 93 T CB -0.009 68.739 68.868 -0.200 0.000 1.121 93 T HN 0.545 nan 8.240 nan 0.000 0.469 94 H N 2.914 121.972 119.070 -0.020 0.000 3.117 94 H HA -0.081 4.475 4.556 0.000 0.000 0.302 94 H C -2.228 173.078 175.328 -0.038 0.000 1.331 94 H CA 0.758 56.790 56.048 -0.027 0.000 1.206 94 H CB -1.434 28.305 29.762 -0.038 0.000 1.353 94 H HN 0.571 nan 8.280 nan 0.000 0.427 95 P HA -0.220 nan 4.420 nan 0.000 0.216 95 P C 1.597 178.914 177.300 0.027 0.000 1.150 95 P CA 2.010 65.126 63.100 0.027 0.000 0.843 95 P CB 0.224 31.937 31.700 0.023 0.000 0.787 96 E N 1.109 121.331 120.200 0.037 0.000 2.160 96 E HA -0.225 4.125 4.350 0.000 0.000 0.195 96 E C 2.190 178.803 176.600 0.022 0.000 0.991 96 E CA 1.010 57.422 56.400 0.019 0.000 0.810 96 E CB -1.081 28.612 29.700 -0.013 0.000 0.742 96 E HN 0.249 nan 8.360 nan 0.000 0.466 97 R N 1.004 121.518 120.500 0.023 0.000 2.091 97 R HA -0.117 4.223 4.340 0.000 0.000 0.238 97 R C 2.517 178.816 176.300 -0.002 0.000 1.136 97 R CA 1.699 57.806 56.100 0.011 0.000 0.959 97 R CB -0.272 30.005 30.300 -0.037 0.000 0.856 97 R HN 0.111 nan 8.270 nan 0.000 0.437 98 V N 1.557 121.431 119.914 -0.067 0.000 2.250 98 V HA -0.328 3.792 4.120 0.000 0.000 0.250 98 V C 2.380 178.513 176.094 0.065 0.000 1.060 98 V CA 1.961 64.213 62.300 -0.079 0.000 1.030 98 V CB -0.727 31.068 31.823 -0.047 0.000 0.643 98 V HN 0.436 nan 8.190 nan 0.000 0.445 99 L N -0.036 121.226 121.223 0.066 0.000 2.056 99 L HA -0.134 4.206 4.340 0.000 0.000 0.207 99 L C 2.548 179.491 176.870 0.122 0.000 1.078 99 L CA 2.015 56.906 54.840 0.085 0.000 0.749 99 L CB -0.856 41.235 42.059 0.053 0.000 0.901 99 L HN 0.478 nan 8.230 nan 0.000 0.433 100 E N -0.863 119.415 120.200 0.131 0.000 2.033 100 E HA -0.311 4.039 4.350 0.000 0.000 0.199 100 E C 2.130 178.916 176.600 0.309 0.000 1.011 100 E CA 1.492 58.032 56.400 0.233 0.000 0.815 100 E CB -0.348 29.515 29.700 0.272 0.000 0.755 100 E HN 0.520 nan 8.360 nan 0.000 0.451 101 H N 0.360 119.515 119.070 0.141 0.000 2.390 101 H HA -0.109 4.447 4.556 0.000 0.000 0.298 101 H C 1.866 177.280 175.328 0.143 0.000 1.106 101 H CA 1.755 57.876 56.048 0.122 0.000 1.297 101 H CB 0.004 29.841 29.762 0.124 0.000 1.375 101 H HN 0.191 nan 8.280 nan 0.000 0.509 102 A N 0.015 123.036 122.820 0.335 0.000 1.968 102 A HA -0.036 4.284 4.320 0.000 0.000 0.217 102 A C 2.873 180.553 177.584 0.160 0.000 1.169 102 A CA 1.278 53.461 52.037 0.244 0.000 0.638 102 A CB -0.534 18.577 19.000 0.185 0.000 0.812 102 A HN 0.276 nan 8.150 nan 0.000 0.446 103 V N 0.100 120.110 119.914 0.160 0.000 2.273 103 V HA -0.203 3.917 4.120 0.000 0.000 0.242 103 V C 2.429 178.615 176.094 0.154 0.000 1.035 103 V CA 2.065 64.443 62.300 0.130 0.000 1.013 103 V CB -0.736 31.148 31.823 0.102 0.000 0.652 103 V HN 0.624 nan 8.190 nan 0.000 0.452 104 K N 0.582 121.129 120.400 0.244 0.000 2.052 104 K HA -0.257 4.063 4.320 0.000 0.000 0.215 104 K C 2.074 178.679 176.600 0.009 0.000 1.053 104 K CA 2.103 58.471 56.287 0.136 0.000 0.934 104 K CB -0.828 31.575 32.500 -0.161 0.000 0.717 104 K HN 0.522 nan 8.250 nan 0.000 0.450 105 G N 0.391 109.183 108.800 -0.014 0.000 2.516 105 G HA2 -0.219 3.741 3.960 0.000 0.000 0.221 105 G HA3 -0.219 3.741 3.960 0.000 0.000 0.221 105 G C 1.156 176.069 174.900 0.022 0.000 1.107 105 G CA 0.899 45.995 45.100 -0.007 0.000 0.747 105 G HN 0.337 nan 8.290 nan 0.000 0.567 106 M N -0.092 119.532 119.600 0.041 0.000 2.405 106 M HA 0.401 4.881 4.480 0.000 0.000 0.292 106 M C -0.126 176.192 176.300 0.030 0.000 1.111 106 M CA -0.020 55.300 55.300 0.033 0.000 0.979 106 M CB 0.690 33.312 32.600 0.036 0.000 1.426 106 M HN -0.046 nan 8.290 nan 0.000 0.509 107 L N 0.484 121.729 121.223 0.037 0.000 2.352 107 L HA 0.518 4.858 4.340 0.000 0.000 0.269 107 L C -2.090 174.795 176.870 0.025 0.000 1.034 107 L CA -2.002 52.863 54.840 0.041 0.000 0.806 107 L CB 0.937 43.040 42.059 0.074 0.000 1.244 107 L HN -0.172 nan 8.230 nan 0.000 0.447 108 P HA 0.053 nan 4.420 nan 0.000 0.266 108 P C -0.121 177.184 177.300 0.008 0.000 1.195 108 P CA -0.051 63.064 63.100 0.025 0.000 0.768 108 P CB 0.528 32.253 31.700 0.042 0.000 0.838 109 K N 1.273 121.674 120.400 0.001 0.000 2.160 109 K HA -0.081 4.239 4.320 0.000 0.000 0.206 109 K C 1.438 178.029 176.600 -0.015 0.000 1.047 109 K CA 1.332 57.613 56.287 -0.011 0.000 0.930 109 K CB -0.448 32.047 32.500 -0.009 0.000 0.720 109 K HN 0.603 nan 8.250 nan 0.000 0.450 110 G N 0.745 109.540 108.800 -0.008 0.000 2.543 110 G HA2 0.142 4.102 3.960 0.000 0.000 0.267 110 G HA3 0.142 4.102 3.960 0.000 0.000 0.267 110 G C -1.969 172.923 174.900 -0.012 0.000 1.406 110 G CA -1.078 44.016 45.100 -0.011 0.000 1.048 110 G HN -0.184 nan 8.290 nan 0.000 0.548 111 P HA -0.142 nan 4.420 nan 0.000 0.215 111 P C 2.116 179.409 177.300 -0.011 0.000 1.163 111 P CA 0.657 63.749 63.100 -0.012 0.000 0.894 111 P CB 0.094 31.786 31.700 -0.013 0.000 0.791 112 L N -0.088 121.127 121.223 -0.014 0.000 1.970 112 L HA -0.087 4.253 4.340 0.000 0.000 0.212 112 L C 2.354 179.220 176.870 -0.006 0.000 1.071 112 L CA 2.610 57.439 54.840 -0.018 0.000 0.751 112 L CB -1.976 40.069 42.059 -0.023 0.000 0.889 112 L HN 0.019 nan 8.230 nan 0.000 0.432 113 G N -1.066 107.737 108.800 0.005 0.000 2.475 113 G HA2 -0.349 3.611 3.960 0.000 0.000 0.220 113 G HA3 -0.349 3.611 3.960 0.000 0.000 0.220 113 G C 1.856 176.774 174.900 0.031 0.000 1.125 113 G CA 0.944 46.056 45.100 0.020 0.000 0.755 113 G HN 0.439 nan 8.290 nan 0.000 0.565 114 R N 0.014 120.521 120.500 0.012 0.000 2.075 114 R HA 0.057 4.397 4.340 0.000 0.000 0.232 114 R C 2.596 178.925 176.300 0.049 0.000 1.126 114 R CA 1.173 57.282 56.100 0.016 0.000 0.963 114 R CB -0.267 30.027 30.300 -0.010 0.000 0.858 114 R HN 0.311 nan 8.270 nan 0.000 0.435 115 R N 0.369 120.878 120.500 0.015 0.000 2.092 115 R HA -0.066 4.275 4.340 0.000 0.000 0.231 115 R C 2.174 178.450 176.300 -0.041 0.000 1.119 115 R CA 1.222 57.318 56.100 -0.007 0.000 0.970 115 R CB -0.172 30.112 30.300 -0.027 0.000 0.864 115 R HN 0.271 nan 8.270 nan 0.000 0.440 116 L N -0.264 120.938 121.223 -0.036 0.000 2.131 116 L HA -0.167 4.173 4.340 0.000 0.000 0.210 116 L C 2.222 179.045 176.870 -0.078 0.000 1.092 116 L CA 1.008 55.794 54.840 -0.089 0.000 0.759 116 L CB -0.453 41.578 42.059 -0.046 0.000 0.903 116 L HN 0.218 nan 8.230 nan 0.000 0.435 117 F N 1.146 121.032 119.950 -0.108 0.000 2.451 117 F HA -0.157 4.370 4.527 0.000 0.000 0.299 117 F C 2.219 177.957 175.800 -0.103 0.000 1.101 117 F CA 1.241 59.184 58.000 -0.095 0.000 1.436 117 F CB -0.104 38.853 39.000 -0.071 0.000 1.074 117 F HN -0.083 nan 8.300 nan 0.000 0.553 118 K N -0.316 120.070 120.400 -0.023 0.000 2.296 118 K HA -0.004 4.316 4.320 0.000 0.000 0.200 118 K C 1.818 178.281 176.600 -0.229 0.000 1.048 118 K CA 0.389 56.635 56.287 -0.068 0.000 0.966 118 K CB -0.030 32.469 32.500 -0.001 0.000 0.754 118 K HN 0.140 nan 8.250 nan 0.000 0.466 119 R N 0.826 121.087 120.500 -0.399 0.000 2.276 119 R HA 0.079 4.419 4.340 0.000 0.000 0.203 119 R C 0.837 176.855 176.300 -0.470 0.000 1.017 119 R CA 0.252 55.939 56.100 -0.689 0.000 1.010 119 R CB -0.289 29.433 30.300 -0.962 0.000 0.900 119 R HN 0.209 nan 8.270 nan 0.000 0.469 120 L N 2.265 123.234 121.223 -0.423 0.000 2.281 120 L HA 0.196 4.536 4.340 0.000 0.000 0.285 120 L C -0.748 175.943 176.870 -0.298 0.000 1.074 120 L CA -0.316 54.296 54.840 -0.380 0.000 0.817 120 L CB 0.589 42.334 42.059 -0.523 0.000 1.168 120 L HN -0.266 nan 8.230 nan 0.000 0.434 121 K N 3.935 124.265 120.400 -0.118 0.000 2.425 121 K HA 0.470 4.790 4.320 0.000 0.000 0.259 121 K C -1.086 175.496 176.600 -0.030 0.000 0.978 121 K CA -0.276 56.015 56.287 0.007 0.000 0.883 121 K CB 1.913 34.617 32.500 0.339 0.000 1.110 121 K HN 0.283 nan 8.250 nan 0.000 0.436 122 V N 4.736 124.459 119.914 -0.318 0.000 2.581 122 V HA 0.553 4.673 4.120 0.000 0.000 0.303 122 V C -0.802 174.899 176.094 -0.657 0.000 1.041 122 V CA -0.654 61.477 62.300 -0.281 0.000 0.907 122 V CB 0.877 32.609 31.823 -0.151 0.000 0.994 122 V HN 0.616 nan 8.190 nan 0.000 0.442 123 Y N 1.387 121.741 120.300 0.091 0.000 2.876 123 Y HA 0.762 5.312 4.550 0.000 0.000 0.317 123 Y C 0.455 176.397 175.900 0.069 0.000 1.369 123 Y CA -0.656 57.497 58.100 0.088 0.000 1.101 123 Y CB 1.896 40.423 38.460 0.112 0.000 1.346 123 Y HN 0.479 nan 8.280 nan 0.000 0.505 124 A N -0.681 122.283 122.820 0.240 0.000 2.543 124 A HA 0.497 4.817 4.320 0.000 0.000 0.279 124 A C 0.904 178.557 177.584 0.115 0.000 0.917 124 A CA 0.403 52.523 52.037 0.139 0.000 1.036 124 A CB -0.771 18.284 19.000 0.091 0.000 1.227 124 A HN 0.904 nan 8.150 nan 0.000 0.503 125 G N 1.435 110.314 108.800 0.132 0.000 2.624 125 G HA2 0.224 4.184 3.960 0.000 0.000 0.216 125 G HA3 0.224 4.184 3.960 0.000 0.000 0.216 125 G C -0.228 174.709 174.900 0.061 0.000 1.274 125 G CA 0.796 45.945 45.100 0.082 0.000 0.856 125 G HN 0.442 nan 8.290 nan 0.000 0.555 126 P HA 0.001 nan 4.420 nan 0.000 0.259 126 P C -0.805 176.530 177.300 0.058 0.000 1.353 126 P CA 0.923 64.074 63.100 0.084 0.000 0.727 126 P CB -0.301 31.446 31.700 0.079 0.000 1.300 127 D N -2.124 118.303 120.400 0.045 0.000 4.736 127 D HA -0.099 4.541 4.640 0.000 0.000 0.234 127 D C -0.203 175.972 176.300 -0.208 0.000 1.210 127 D CA 0.673 54.624 54.000 -0.081 0.000 1.126 127 D CB -1.754 38.994 40.800 -0.087 0.000 0.669 127 D HN 0.566 nan 8.370 nan 0.000 0.319 128 H N 1.589 120.468 119.070 -0.318 0.000 2.489 128 H HA 0.474 5.030 4.556 0.000 0.000 0.343 128 H C -2.148 172.887 175.328 -0.489 0.000 1.086 128 H CA -2.327 53.328 56.048 -0.655 0.000 1.198 128 H CB 1.515 31.038 29.762 -0.398 0.000 1.490 128 H HN 0.066 nan 8.280 nan 0.000 0.504 129 P HA -0.178 nan 4.420 nan 0.000 0.220 129 P C -0.392 176.633 177.300 -0.458 0.000 1.144 129 P CA 1.143 63.921 63.100 -0.537 0.000 0.800 129 P CB -0.042 31.389 31.700 -0.449 0.000 0.772 130 H N -0.029 118.993 119.070 -0.080 0.000 2.527 130 H HA 0.399 4.955 4.556 0.000 0.000 0.321 130 H C 0.666 175.915 175.328 -0.132 0.000 1.087 130 H CA -0.516 55.474 56.048 -0.096 0.000 1.337 130 H CB 0.336 30.029 29.762 -0.114 0.000 1.440 130 H HN -0.090 nan 8.280 nan 0.000 0.490 131 Q N 2.166 121.910 119.800 -0.092 0.000 2.324 131 Q HA 0.350 4.690 4.340 0.000 0.000 0.373 131 Q C 0.083 175.964 176.000 -0.198 0.000 0.909 131 Q CA -0.291 55.442 55.803 -0.116 0.000 1.135 131 Q CB 1.001 29.666 28.738 -0.121 0.000 1.313 131 Q HN 0.795 nan 8.270 nan 0.000 0.417 132 A N 0.643 123.242 122.820 -0.368 0.000 2.833 132 A HA 0.331 4.651 4.320 0.000 0.000 0.293 132 A C 0.515 177.792 177.584 -0.512 0.000 1.338 132 A CA 0.139 51.840 52.037 -0.560 0.000 0.959 132 A CB 0.068 18.428 19.000 -1.066 0.000 1.094 132 A HN 0.511 nan 8.150 nan 0.000 0.569 133 Q N -0.774 118.878 119.800 -0.247 0.000 0.581 133 Q HA -0.214 4.126 4.340 0.000 0.000 0.257 133 Q C -0.939 175.037 176.000 -0.040 0.000 1.086 133 Q CA 1.041 56.776 55.803 -0.114 0.000 0.461 133 Q CB -0.463 28.218 28.738 -0.095 0.000 5.200 133 Q HN 1.264 nan 8.270 nan 0.000 0.315 134 R N -2.608 117.912 120.500 0.032 0.000 2.100 134 R HA 0.175 4.515 4.340 0.000 0.000 0.166 134 R C -3.009 173.322 176.300 0.052 0.000 1.102 134 R CA -0.515 55.626 56.100 0.068 0.000 0.697 134 R CB -0.930 29.385 30.300 0.026 0.000 1.383 134 R HN 0.238 nan 8.270 nan 0.000 0.312 135 P HA -0.082 nan 4.420 nan 0.000 0.257 135 P C -0.341 176.975 177.300 0.026 0.000 1.269 135 P CA 0.361 63.484 63.100 0.039 0.000 1.122 135 P CB 0.471 32.196 31.700 0.041 0.000 1.285 136 E N 3.835 124.046 120.200 0.017 0.000 2.606 136 E HA -0.078 4.272 4.350 0.000 0.000 0.248 136 E C -0.179 176.423 176.600 0.004 0.000 1.005 136 E CA 0.508 56.913 56.400 0.009 0.000 0.946 136 E CB 0.312 30.018 29.700 0.011 0.000 0.928 136 E HN 0.293 nan 8.360 nan 0.000 0.494 137 K N 3.619 124.018 120.400 -0.001 0.000 2.168 137 K HA 0.525 4.845 4.320 0.000 0.000 0.239 137 K C -0.081 176.516 176.600 -0.006 0.000 0.999 137 K CA -0.754 55.526 56.287 -0.010 0.000 0.900 137 K CB 1.117 33.602 32.500 -0.025 0.000 1.111 137 K HN 0.423 nan 8.250 nan 0.000 0.452 138 L N 0.000 121.217 121.223 -0.009 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 138 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502