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 1uuz_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEQPRLFELL GQPGYKATWH AMFKGESDVP KWVSDASGPS SPSTSLSLEG DATA SEQUENCE QPYVLANScK PHDcGNNRLL VAFRGDKSAA YGLQVSLPDE PAEVMQTPSK DATA SEQUENCE YATYRWYGEP SRQVRELLMK QLESDPNWKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 E N 2.116 122.311 120.200 -0.008 0.000 2.390 2 E HA 0.093 4.444 4.350 0.002 0.000 0.261 2 E C -0.189 176.397 176.600 -0.023 0.000 1.076 2 E CA -0.532 55.862 56.400 -0.010 0.000 0.905 2 E CB 0.676 30.373 29.700 -0.005 0.000 0.984 2 E HN 0.321 nan 8.360 nan 0.000 0.427 3 Q N 2.206 121.993 119.800 -0.022 0.000 2.474 3 Q HA 0.091 4.432 4.340 0.002 0.000 0.256 3 Q C -1.990 173.971 176.000 -0.065 0.000 1.048 3 Q CA -1.223 54.559 55.803 -0.035 0.000 0.922 3 Q CB -0.190 28.535 28.738 -0.022 0.000 1.288 3 Q HN 0.379 nan 8.270 nan 0.000 0.484 4 P HA 0.085 nan 4.420 nan 0.000 0.269 4 P C -0.363 176.839 177.300 -0.164 0.000 1.209 4 P CA 0.192 63.192 63.100 -0.167 0.000 0.776 4 P CB 0.880 32.459 31.700 -0.202 0.000 0.876 5 R N 0.746 121.118 120.500 -0.213 0.000 2.541 5 R HA 0.224 4.566 4.340 0.002 0.000 0.254 5 R C 1.567 177.765 176.300 -0.170 0.000 1.130 5 R CA -0.950 55.079 56.100 -0.119 0.000 1.152 5 R CB -0.164 30.132 30.300 -0.006 0.000 1.222 5 R HN 0.289 nan 8.270 nan 0.000 0.579 6 L N 1.276 122.479 121.223 -0.033 0.000 1.990 6 L HA -0.223 4.118 4.340 0.002 0.000 0.213 6 L C 2.054 178.846 176.870 -0.129 0.000 1.072 6 L CA 1.899 56.708 54.840 -0.052 0.000 0.755 6 L CB -0.765 41.315 42.059 0.035 0.000 0.889 6 L HN 0.764 nan 8.230 nan 0.000 0.432 7 F N -0.325 119.542 119.950 -0.138 0.000 2.202 7 F HA -0.136 4.390 4.527 -0.001 0.000 0.301 7 F C 1.969 177.689 175.800 -0.134 0.000 1.082 7 F CA 1.531 59.443 58.000 -0.148 0.000 1.313 7 F CB -1.004 37.939 39.000 -0.095 0.000 1.024 7 F HN 0.252 nan 8.300 nan 0.000 0.495 8 E N 1.207 120.819 120.200 -0.980 0.000 2.107 8 E HA -0.095 4.256 4.350 0.002 0.000 0.191 8 E C 2.287 178.657 176.600 -0.383 0.000 0.982 8 E CA 1.268 57.209 56.400 -0.766 0.000 0.809 8 E CB -0.309 28.898 29.700 -0.821 0.000 0.756 8 E HN 0.499 nan 8.360 nan 0.000 0.459 9 L N 0.736 121.730 121.223 -0.382 0.000 2.056 9 L HA -0.155 4.187 4.340 0.002 0.000 0.207 9 L C 2.251 178.971 176.870 -0.251 0.000 1.078 9 L CA 0.846 55.459 54.840 -0.379 0.000 0.749 9 L CB -0.276 41.338 42.059 -0.742 0.000 0.901 9 L HN 0.161 nan 8.230 nan 0.000 0.433 10 L N -0.250 120.811 121.223 -0.269 0.000 2.633 10 L HA -0.054 4.288 4.340 0.002 0.000 0.235 10 L C 2.240 179.059 176.870 -0.084 0.000 1.163 10 L CA 0.495 55.225 54.840 -0.183 0.000 0.859 10 L CB -0.796 41.078 42.059 -0.308 0.000 0.973 10 L HN 0.293 nan 8.230 nan 0.000 0.451 11 G N -1.034 107.714 108.800 -0.086 0.000 2.623 11 G HA2 -0.039 3.922 3.960 0.002 0.000 0.214 11 G HA3 -0.039 3.922 3.960 0.002 0.000 0.214 11 G C 0.701 175.582 174.900 -0.031 0.000 1.138 11 G CA -0.196 44.876 45.100 -0.047 0.000 0.794 11 G HN 0.326 nan 8.290 nan 0.000 0.535 12 Q N 0.495 120.282 119.800 -0.021 0.000 2.256 12 Q HA 0.186 4.528 4.340 0.002 0.000 0.254 12 Q C -1.476 174.510 176.000 -0.023 0.000 0.916 12 Q CA -2.094 53.692 55.803 -0.028 0.000 0.932 12 Q CB 2.330 31.047 28.738 -0.036 0.000 1.207 12 Q HN 0.053 nan 8.270 nan 0.000 0.426 13 P HA -0.254 nan 4.420 nan 0.000 0.216 13 P C 1.039 178.325 177.300 -0.024 0.000 1.154 13 P CA 1.795 64.883 63.100 -0.020 0.000 0.865 13 P CB 0.177 31.859 31.700 -0.031 0.000 0.789 14 G N -0.834 107.903 108.800 -0.105 0.000 2.459 14 G HA2 -0.262 3.700 3.960 0.002 0.000 0.217 14 G HA3 -0.262 3.700 3.960 0.002 0.000 0.217 14 G C 1.588 176.447 174.900 -0.068 0.000 1.183 14 G CA 0.618 45.625 45.100 -0.155 0.000 0.776 14 G HN 0.276 nan 8.290 nan 0.000 0.552 15 Y N 0.569 120.849 120.300 -0.034 0.000 2.242 15 Y HA -0.061 4.490 4.550 0.001 0.000 0.291 15 Y C 2.845 178.834 175.900 0.148 0.000 1.137 15 Y CA 1.179 59.259 58.100 -0.033 0.000 1.181 15 Y CB 0.060 38.299 38.460 -0.367 0.000 0.989 15 Y HN 0.142 nan 8.280 nan 0.000 0.527 16 K N 1.083 121.626 120.400 0.238 0.000 2.057 16 K HA -0.165 4.156 4.320 0.002 0.000 0.207 16 K C 2.062 178.876 176.600 0.356 0.000 1.049 16 K CA 1.451 57.892 56.287 0.256 0.000 0.931 16 K CB -0.556 32.020 32.500 0.127 0.000 0.714 16 K HN 0.204 nan 8.250 nan 0.000 0.440 17 A N -0.046 122.920 122.820 0.243 0.000 1.855 17 A HA -0.155 4.166 4.320 0.002 0.000 0.215 17 A C 2.289 180.029 177.584 0.260 0.000 1.191 17 A CA 2.492 54.661 52.037 0.220 0.000 0.613 17 A CB -1.500 17.571 19.000 0.118 0.000 0.829 17 A HN 0.610 nan 8.150 nan 0.000 0.442 18 T N -3.756 110.959 114.554 0.268 0.000 2.833 18 T HA -0.222 4.129 4.350 0.002 0.000 0.269 18 T C 1.832 176.679 174.700 0.245 0.000 1.054 18 T CA 1.327 63.561 62.100 0.223 0.000 1.135 18 T CB -0.554 68.479 68.868 0.274 0.000 0.869 18 T HN 0.663 nan 8.240 nan 0.000 0.466 19 W N 1.778 123.221 121.300 0.239 0.000 2.355 19 W HA -0.203 4.460 4.660 0.005 0.000 0.309 19 W C 2.165 178.810 176.519 0.210 0.000 1.206 19 W CA 1.596 59.066 57.345 0.209 0.000 1.284 19 W CB -0.783 28.898 29.460 0.369 0.000 1.145 19 W HN 0.452 nan 8.180 nan 0.000 0.502 20 H N 0.802 120.042 119.070 0.282 0.000 2.321 20 H HA -0.079 4.478 4.556 0.002 0.000 0.300 20 H C 2.378 177.739 175.328 0.055 0.000 1.087 20 H CA 3.102 59.258 56.048 0.180 0.000 1.319 20 H CB -0.574 29.313 29.762 0.208 0.000 1.379 20 H HN 0.070 nan 8.280 nan 0.000 0.501 21 A N 0.658 123.492 122.820 0.024 0.000 1.978 21 A HA -0.209 4.112 4.320 0.002 0.000 0.220 21 A C 2.534 179.991 177.584 -0.212 0.000 1.170 21 A CA 1.700 53.689 52.037 -0.079 0.000 0.636 21 A CB -0.907 18.084 19.000 -0.015 0.000 0.810 21 A HN 0.652 nan 8.150 nan 0.000 0.448 22 M N -1.534 117.855 119.600 -0.353 0.000 2.260 22 M HA -0.146 4.336 4.480 0.002 0.000 0.261 22 M C 1.024 176.920 176.300 -0.673 0.000 1.066 22 M CA 1.781 56.733 55.300 -0.580 0.000 1.082 22 M CB -0.216 31.862 32.600 -0.870 0.000 1.388 22 M HN 0.408 nan 8.290 nan 0.000 0.419 23 F N 0.045 119.789 119.950 -0.344 0.000 2.776 23 F HA 0.194 4.722 4.527 0.002 0.000 0.300 23 F C 0.898 176.585 175.800 -0.189 0.000 1.116 23 F CA 0.012 57.848 58.000 -0.274 0.000 1.375 23 F CB -0.098 38.661 39.000 -0.402 0.000 1.109 23 F HN -0.049 nan 8.300 nan 0.000 0.585 24 K N 1.043 121.389 120.400 -0.090 0.000 2.395 24 K HA 0.268 4.589 4.320 0.002 0.000 0.283 24 K C 1.005 177.590 176.600 -0.025 0.000 1.068 24 K CA 1.070 57.318 56.287 -0.066 0.000 1.039 24 K CB -0.126 32.330 32.500 -0.074 0.000 0.924 24 K HN 0.432 nan 8.250 nan 0.000 0.468 25 G N 3.744 112.544 108.800 -0.000 0.000 2.792 25 G HA2 -0.224 3.737 3.960 0.002 0.000 0.201 25 G HA3 -0.224 3.737 3.960 0.002 0.000 0.201 25 G C -0.418 174.499 174.900 0.028 0.000 1.322 25 G CA -0.409 44.697 45.100 0.009 0.000 0.910 25 G HN 0.599 nan 8.290 nan 0.000 0.535 26 E N 1.149 121.385 120.200 0.059 0.000 2.418 26 E HA 0.580 4.932 4.350 0.002 0.000 0.261 26 E C 0.308 176.957 176.600 0.082 0.000 1.070 26 E CA 0.795 57.244 56.400 0.082 0.000 0.931 26 E CB 1.413 31.218 29.700 0.174 0.000 0.954 26 E HN 0.415 nan 8.360 nan 0.000 0.439 27 S N 0.999 116.735 115.700 0.060 0.000 2.638 27 S HA 0.342 4.813 4.470 0.002 0.000 0.302 27 S C -1.029 173.599 174.600 0.048 0.000 1.096 27 S CA -0.589 57.637 58.200 0.043 0.000 0.953 27 S CB 0.661 63.876 63.200 0.025 0.000 1.107 27 S HN 0.577 nan 8.310 nan 0.000 0.503 28 D N 0.370 120.788 120.400 0.031 0.000 2.772 28 D HA -0.119 4.522 4.640 0.002 0.000 0.233 28 D C -0.302 176.021 176.300 0.038 0.000 1.143 28 D CA 0.652 54.669 54.000 0.029 0.000 0.700 28 D CB -1.803 39.016 40.800 0.032 0.000 1.076 28 D HN 0.301 nan 8.370 nan 0.000 0.430 29 V N 0.798 120.728 119.914 0.027 0.000 2.529 29 V HA 0.112 4.234 4.120 0.002 0.000 0.292 29 V C -1.371 174.670 176.094 -0.089 0.000 1.028 29 V CA -0.813 61.490 62.300 0.004 0.000 1.074 29 V CB 0.417 32.176 31.823 -0.107 0.000 0.958 29 V HN -0.002 nan 8.190 nan 0.000 0.481 30 P HA 0.048 nan 4.420 nan 0.000 0.266 30 P C 0.813 177.990 177.300 -0.205 0.000 1.195 30 P CA -0.112 62.917 63.100 -0.119 0.000 0.768 30 P CB 0.602 32.193 31.700 -0.182 0.000 0.838 31 K N 3.159 123.533 120.400 -0.045 0.000 2.063 31 K HA -0.137 4.184 4.320 0.002 0.000 0.208 31 K C 1.693 178.290 176.600 -0.006 0.000 1.048 31 K CA 1.520 57.792 56.287 -0.024 0.000 0.928 31 K CB -0.324 32.210 32.500 0.057 0.000 0.713 31 K HN 0.670 nan 8.250 nan 0.000 0.442 32 W N 0.411 121.712 121.300 0.003 0.000 2.392 32 W HA -0.098 4.563 4.660 0.001 0.000 0.279 32 W C 1.213 177.758 176.519 0.044 0.000 1.225 32 W CA 0.352 57.708 57.345 0.018 0.000 1.233 32 W CB -0.832 28.639 29.460 0.018 0.000 1.122 32 W HN -0.131 nan 8.180 nan 0.000 0.561 33 V N 1.550 120.970 119.914 -0.823 0.000 2.302 33 V HA -0.269 3.853 4.120 0.002 0.000 0.243 33 V C 2.945 178.840 176.094 -0.332 0.000 1.036 33 V CA 2.435 64.280 62.300 -0.759 0.000 1.020 33 V CB -1.060 30.204 31.823 -0.932 0.000 0.657 33 V HN 0.309 nan 8.190 nan 0.000 0.453 34 S N 0.262 115.683 115.700 -0.465 0.000 2.365 34 S HA -0.252 4.219 4.470 0.002 0.000 0.225 34 S C 1.545 176.105 174.600 -0.067 0.000 1.039 34 S CA 2.148 60.039 58.200 -0.515 0.000 1.033 34 S CB -0.451 62.497 63.200 -0.421 0.000 0.887 34 S HN 0.659 nan 8.310 nan 0.000 0.447 35 D N 0.906 121.313 120.400 0.012 0.000 2.340 35 D HA 0.347 4.989 4.640 0.002 0.000 0.220 35 D C 0.939 177.314 176.300 0.124 0.000 1.039 35 D CA 0.828 54.883 54.000 0.091 0.000 0.866 35 D CB 0.063 40.897 40.800 0.056 0.000 0.913 35 D HN 0.534 nan 8.370 nan 0.000 0.523 36 A N 0.373 123.311 122.820 0.197 0.000 2.791 36 A HA -0.200 4.122 4.320 0.002 0.000 0.292 36 A C 0.708 178.362 177.584 0.117 0.000 1.487 36 A CA 0.503 52.618 52.037 0.131 0.000 0.760 36 A CB -2.153 16.747 19.000 -0.167 0.000 1.031 36 A HN 0.177 nan 8.150 nan 0.000 0.503 37 S N -0.772 115.036 115.700 0.181 0.000 2.655 37 S HA 0.799 5.271 4.470 0.002 0.000 0.265 37 S C 0.949 175.662 174.600 0.187 0.000 1.240 37 S CA 0.666 58.957 58.200 0.151 0.000 0.986 37 S CB 1.326 64.624 63.200 0.164 0.000 0.985 37 S HN 2.496 nan 8.310 nan 0.000 0.562 38 G N 0.966 109.804 108.800 0.062 0.000 2.712 38 G HA2 -0.069 3.892 3.960 0.002 0.000 0.683 38 G HA3 -0.069 3.892 3.960 0.002 0.000 0.683 38 G C -3.384 171.516 174.900 0.001 0.000 1.320 38 G CA -1.323 43.779 45.100 0.003 0.000 0.847 38 G HN 0.568 nan 8.290 nan 0.000 0.553 39 P HA 0.451 nan 4.420 nan 0.000 0.265 39 P C -0.292 177.036 177.300 0.047 0.000 1.193 39 P CA 0.534 63.629 63.100 -0.009 0.000 0.765 39 P CB 1.382 33.060 31.700 -0.037 0.000 0.823 40 S N 1.613 117.353 115.700 0.068 0.000 2.546 40 S HA 0.598 5.069 4.470 0.002 0.000 0.272 40 S C -0.662 173.986 174.600 0.080 0.000 1.140 40 S CA -0.572 57.683 58.200 0.092 0.000 0.920 40 S CB 0.653 63.933 63.200 0.133 0.000 1.083 40 S HN 0.390 nan 8.310 nan 0.000 0.476 41 S N 3.973 119.710 115.700 0.063 0.000 2.638 41 S HA 0.767 5.238 4.470 0.002 0.000 0.298 41 S C -3.055 171.567 174.600 0.037 0.000 1.111 41 S CA -1.628 56.601 58.200 0.048 0.000 1.027 41 S CB 0.740 63.963 63.200 0.039 0.000 1.064 41 S HN 0.515 nan 8.310 nan 0.000 0.525 42 P HA 0.062 nan 4.420 nan 0.000 0.263 42 P C -0.312 176.993 177.300 0.009 0.000 1.168 42 P CA 0.457 63.559 63.100 0.004 0.000 0.759 42 P CB 0.225 31.927 31.700 0.003 0.000 0.782 43 S N 1.123 116.819 115.700 -0.006 0.000 2.608 43 S HA 0.419 4.891 4.470 0.002 0.000 0.261 43 S C 0.450 175.061 174.600 0.019 0.000 1.314 43 S CA -0.130 58.077 58.200 0.010 0.000 0.992 43 S CB 0.131 63.323 63.200 -0.014 0.000 0.935 43 S HN 0.636 nan 8.310 nan 0.000 0.564 44 T N -1.347 113.230 114.554 0.039 0.000 2.916 44 T HA 0.692 5.043 4.350 0.002 0.000 0.292 44 T C -0.644 174.093 174.700 0.062 0.000 1.064 44 T CA -0.857 61.268 62.100 0.042 0.000 1.011 44 T CB 1.406 70.298 68.868 0.041 0.000 1.152 44 T HN 0.333 nan 8.240 nan 0.000 0.510 45 S N 0.888 116.624 115.700 0.060 0.000 2.549 45 S HA 0.841 5.312 4.470 0.002 0.000 0.297 45 S C -0.827 173.824 174.600 0.084 0.000 1.115 45 S CA -0.848 57.401 58.200 0.081 0.000 1.059 45 S CB 0.982 64.221 63.200 0.065 0.000 1.046 45 S HN 0.895 nan 8.310 nan 0.000 0.506 46 L N 0.996 122.290 121.223 0.118 0.000 2.710 46 L HA 0.625 4.966 4.340 0.002 0.000 0.260 46 L C -1.480 175.484 176.870 0.157 0.000 0.993 46 L CA -0.250 54.654 54.840 0.105 0.000 0.877 46 L CB 1.967 44.071 42.059 0.074 0.000 1.461 46 L HN 0.649 nan 8.230 nan 0.000 0.413 47 S N 2.680 118.453 115.700 0.121 0.000 2.513 47 S HA 0.803 5.274 4.470 0.002 0.000 0.299 47 S C -1.351 173.319 174.600 0.116 0.000 1.087 47 S CA -0.452 57.840 58.200 0.154 0.000 1.012 47 S CB 1.825 65.087 63.200 0.103 0.000 1.044 47 S HN 0.505 nan 8.310 nan 0.000 0.485 48 L N 2.814 124.139 121.223 0.170 0.000 2.404 48 L HA 0.492 4.834 4.340 0.002 0.000 0.272 48 L C -0.169 176.765 176.870 0.107 0.000 0.980 48 L CA 0.090 54.976 54.840 0.078 0.000 0.836 48 L CB 0.655 42.683 42.059 -0.053 0.000 1.238 48 L HN 0.870 nan 8.230 nan 0.000 0.408 49 E N 4.004 124.236 120.200 0.053 0.000 2.360 49 E HA -0.252 4.100 4.350 0.002 0.000 0.238 49 E C 1.017 177.654 176.600 0.061 0.000 1.186 49 E CA 0.734 57.161 56.400 0.046 0.000 0.719 49 E CB -1.527 28.195 29.700 0.037 0.000 1.236 49 E HN 1.295 nan 8.360 nan 0.000 0.386 50 G N -0.566 108.273 108.800 0.064 0.000 2.179 50 G HA2 -0.341 3.621 3.960 0.002 0.000 0.260 50 G HA3 -0.341 3.621 3.960 0.002 0.000 0.260 50 G C 0.020 174.963 174.900 0.071 0.000 0.977 50 G CA 0.578 45.712 45.100 0.058 0.000 0.641 50 G HN 0.244 nan 8.290 nan 0.000 0.533 51 Q N 0.878 120.748 119.800 0.116 0.000 2.307 51 Q HA 0.444 4.786 4.340 0.002 0.000 0.262 51 Q C -2.550 173.539 176.000 0.149 0.000 0.961 51 Q CA -2.105 53.759 55.803 0.102 0.000 0.882 51 Q CB 2.534 31.333 28.738 0.103 0.000 1.264 51 Q HN 0.351 nan 8.270 nan 0.000 0.446 52 P HA 0.210 nan 4.420 nan 0.000 0.276 52 P C -1.164 176.155 177.300 0.031 0.000 1.230 52 P CA -0.016 63.140 63.100 0.093 0.000 0.776 52 P CB 0.544 32.275 31.700 0.050 0.000 0.888 53 Y N 0.325 120.689 120.300 0.107 0.000 2.576 53 Y HA 0.424 4.975 4.550 0.002 0.000 0.346 53 Y C 0.000 175.981 175.900 0.134 0.000 1.018 53 Y CA -0.933 57.253 58.100 0.144 0.000 1.050 53 Y CB 2.319 40.858 38.460 0.131 0.000 1.280 53 Y HN 0.033 nan 8.280 nan 0.000 0.474 54 V N 4.154 124.269 119.914 0.336 0.000 2.444 54 V HA 0.399 4.521 4.120 0.002 0.000 0.294 54 V C -0.710 175.546 176.094 0.270 0.000 1.022 54 V CA -0.857 61.573 62.300 0.216 0.000 0.850 54 V CB 1.427 33.299 31.823 0.082 0.000 0.992 54 V HN 0.504 nan 8.190 nan 0.000 0.426 55 L N 4.909 126.243 121.223 0.185 0.000 2.265 55 L HA 0.815 5.156 4.340 0.002 0.000 0.289 55 L C 0.388 177.341 176.870 0.139 0.000 1.033 55 L CA -0.218 54.719 54.840 0.162 0.000 0.814 55 L CB 1.364 43.485 42.059 0.102 0.000 1.203 55 L HN 0.728 nan 8.230 nan 0.000 0.423 56 A N 3.844 126.772 122.820 0.181 0.000 2.313 56 A HA 0.835 5.156 4.320 0.002 0.000 0.323 56 A C -0.729 176.934 177.584 0.130 0.000 1.133 56 A CA -0.638 51.492 52.037 0.156 0.000 0.847 56 A CB 1.518 20.665 19.000 0.246 0.000 1.308 56 A HN 0.865 nan 8.150 nan 0.000 0.475 57 N N -1.223 117.548 118.700 0.117 0.000 2.416 57 N HA 0.702 5.444 4.740 0.002 0.000 0.276 57 N C -0.918 174.677 175.510 0.143 0.000 1.261 57 N CA 0.130 53.252 53.050 0.121 0.000 0.790 57 N CB 2.056 40.596 38.487 0.088 0.000 1.554 57 N HN 0.993 nan 8.380 nan 0.000 0.481 58 S N -1.011 114.799 115.700 0.184 0.000 2.611 58 S HA 0.807 5.278 4.470 0.002 0.000 0.268 58 S C -1.152 173.614 174.600 0.277 0.000 1.156 58 S CA -0.662 57.672 58.200 0.223 0.000 0.817 58 S CB 0.310 63.678 63.200 0.281 0.000 1.122 58 S HN 1.622 nan 8.310 nan 0.000 0.466 59 c N -0.099 118.625 118.600 0.207 0.000 3.288 59 c HA 0.777 5.348 4.570 0.002 0.000 0.318 59 c C -0.673 173.191 174.090 -0.375 0.000 1.356 59 c CA -0.942 55.367 56.329 -0.034 0.000 1.359 59 c CB 0.728 43.193 42.510 -0.075 0.000 1.688 59 c HN 1.275 nan 8.230 nan 0.000 0.467 60 K N 1.589 121.336 120.400 -1.087 0.000 2.416 60 K HA 0.316 4.638 4.320 0.002 0.000 0.283 60 K C -2.350 173.950 176.600 -0.500 0.000 1.037 60 K CA -0.742 54.878 56.287 -1.111 0.000 0.995 60 K CB 0.332 31.929 32.500 -1.504 0.000 0.938 60 K HN 0.468 nan 8.250 nan 0.000 0.475 61 P HA -0.094 nan 4.420 nan 0.000 0.261 61 P C -1.081 176.009 177.300 -0.349 0.000 1.183 61 P CA 0.663 63.521 63.100 -0.404 0.000 0.761 61 P CB 0.296 31.798 31.700 -0.330 0.000 0.785 62 H N 0.223 119.228 119.070 -0.109 0.000 3.211 62 H HA -0.201 4.357 4.556 0.002 0.000 0.240 62 H C 0.090 175.352 175.328 -0.110 0.000 1.148 62 H CA 1.295 57.288 56.048 -0.091 0.000 1.160 62 H CB -1.642 28.078 29.762 -0.071 0.000 1.232 62 H HN 0.496 nan 8.280 nan 0.000 0.321 63 D N -0.709 119.633 120.400 -0.097 0.000 3.118 63 D HA 0.150 4.791 4.640 0.002 0.000 0.352 63 D C 1.216 177.399 176.300 -0.194 0.000 1.498 63 D CA 0.277 54.201 54.000 -0.126 0.000 0.759 63 D CB -0.641 40.067 40.800 -0.153 0.000 1.251 63 D HN 0.252 nan 8.370 nan 0.000 0.504 64 c N -0.522 117.983 118.600 -0.158 0.000 2.436 64 c HA 0.029 4.600 4.570 0.002 0.000 0.277 64 c C 2.759 176.796 174.090 -0.088 0.000 1.241 64 c CA 1.898 58.137 56.329 -0.149 0.000 1.721 64 c CB -1.081 41.373 42.510 -0.093 0.000 2.043 64 c HN 0.572 nan 8.230 nan 0.000 0.472 65 G N 0.400 109.173 108.800 -0.046 0.000 2.446 65 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 65 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 65 G C 1.397 176.301 174.900 0.008 0.000 1.168 65 G CA 1.122 46.221 45.100 -0.003 0.000 0.771 65 G HN 0.656 nan 8.290 nan 0.000 0.551 66 N N 1.002 119.685 118.700 -0.028 0.000 2.398 66 N HA 0.021 4.762 4.740 0.002 0.000 0.188 66 N C -0.435 175.064 175.510 -0.019 0.000 1.122 66 N CA 0.309 53.350 53.050 -0.016 0.000 0.866 66 N CB 0.198 38.665 38.487 -0.034 0.000 0.970 66 N HN 0.344 nan 8.380 nan 0.000 0.462 67 N N 0.350 119.001 118.700 -0.082 0.000 2.607 67 N HA 0.285 5.026 4.740 0.002 0.000 0.271 67 N C -0.967 174.486 175.510 -0.095 0.000 1.142 67 N CA -0.405 52.586 53.050 -0.099 0.000 0.810 67 N CB 1.613 39.873 38.487 -0.379 0.000 1.306 67 N HN -0.097 nan 8.380 nan 0.000 0.536 68 R N 0.872 121.479 120.500 0.177 0.000 2.854 68 R HA 0.676 5.017 4.340 0.002 0.000 0.271 68 R C -1.375 175.174 176.300 0.415 0.000 0.996 68 R CA -1.133 55.120 56.100 0.256 0.000 0.961 68 R CB 1.985 32.359 30.300 0.123 0.000 1.182 68 R HN 0.247 nan 8.270 nan 0.000 0.479 69 L N 2.240 123.684 121.223 0.369 0.000 2.409 69 L HA 0.501 4.842 4.340 0.002 0.000 0.272 69 L C -1.738 175.227 176.870 0.158 0.000 0.980 69 L CA -0.359 54.626 54.840 0.241 0.000 0.826 69 L CB 1.771 43.957 42.059 0.212 0.000 1.268 69 L HN 0.461 nan 8.230 nan 0.000 0.407 70 L N 5.849 127.127 121.223 0.092 0.000 2.341 70 L HA 0.752 5.094 4.340 0.002 0.000 0.278 70 L C -1.034 175.874 176.870 0.063 0.000 1.005 70 L CA -1.006 53.875 54.840 0.068 0.000 0.818 70 L CB 1.996 44.068 42.059 0.021 0.000 1.259 70 L HN 0.318 nan 8.230 nan 0.000 0.418 71 V N 1.689 121.639 119.914 0.059 0.000 2.588 71 V HA 0.652 4.773 4.120 0.002 0.000 0.304 71 V C 0.016 176.090 176.094 -0.032 0.000 1.042 71 V CA -0.608 61.670 62.300 -0.036 0.000 0.877 71 V CB 1.844 33.594 31.823 -0.121 0.000 0.996 71 V HN 0.852 nan 8.190 nan 0.000 0.425 72 A N 4.705 127.521 122.820 -0.008 0.000 2.277 72 A HA 0.810 5.131 4.320 0.002 0.000 0.318 72 A C -0.871 176.849 177.584 0.227 0.000 1.339 72 A CA -0.280 51.865 52.037 0.179 0.000 0.875 72 A CB -0.009 19.115 19.000 0.207 0.000 1.158 72 A HN 0.626 nan 8.150 nan 0.000 0.514 73 F N 1.620 121.732 119.950 0.270 0.000 2.411 73 F HA 0.402 4.931 4.527 0.004 0.000 0.350 73 F C 1.121 177.037 175.800 0.193 0.000 1.114 73 F CA -0.175 57.944 58.000 0.199 0.000 1.135 73 F CB 1.134 40.145 39.000 0.019 0.000 1.120 73 F HN 0.639 nan 8.300 nan 0.000 0.495 74 R N 1.813 122.451 120.500 0.230 0.000 2.489 74 R HA 0.148 4.490 4.340 0.002 0.000 0.287 74 R C 1.425 177.727 176.300 0.003 0.000 1.053 74 R CA 0.370 56.349 56.100 -0.201 0.000 1.036 74 R CB 0.687 30.898 30.300 -0.148 0.000 0.966 74 R HN 0.936 nan 8.270 nan 0.000 0.432 75 G N 2.884 111.623 108.800 -0.101 0.000 2.442 75 G HA2 -0.316 3.646 3.960 0.002 0.000 0.219 75 G HA3 -0.316 3.646 3.960 0.002 0.000 0.219 75 G C 0.585 175.480 174.900 -0.008 0.000 1.141 75 G CA 0.990 46.105 45.100 0.025 0.000 0.763 75 G HN 0.885 nan 8.290 nan 0.000 0.554 76 D N -0.166 120.202 120.400 -0.052 0.000 2.344 76 D HA 0.086 4.727 4.640 0.002 0.000 0.242 76 D C 0.742 177.009 176.300 -0.055 0.000 1.159 76 D CA -0.386 53.582 54.000 -0.054 0.000 0.859 76 D CB -0.560 40.211 40.800 -0.048 0.000 0.925 76 D HN 0.299 nan 8.370 nan 0.000 0.510 77 K N -0.703 119.674 120.400 -0.039 0.000 3.100 77 K HA -0.256 4.065 4.320 0.002 0.000 0.261 77 K C 0.874 177.475 176.600 0.001 0.000 0.920 77 K CA 0.701 56.972 56.287 -0.026 0.000 0.683 77 K CB -1.617 30.761 32.500 -0.204 0.000 1.349 77 K HN 0.223 nan 8.250 nan 0.000 0.473 78 S N -0.914 114.790 115.700 0.006 0.000 2.470 78 S HA 0.367 4.838 4.470 0.002 0.000 0.222 78 S C 0.341 174.939 174.600 -0.002 0.000 1.024 78 S CA 0.483 58.684 58.200 0.002 0.000 0.931 78 S CB 0.334 63.534 63.200 0.000 0.000 0.791 78 S HN 0.582 nan 8.310 nan 0.000 0.513 79 A N -0.344 122.467 122.820 -0.014 0.000 2.544 79 A HA 0.769 5.090 4.320 0.002 0.000 0.291 79 A C -1.453 175.994 177.584 -0.229 0.000 1.055 79 A CA -0.200 51.748 52.037 -0.149 0.000 0.651 79 A CB 0.418 19.278 19.000 -0.233 0.000 1.296 79 A HN 0.829 nan 8.150 nan 0.000 0.431 80 A N -0.325 122.193 122.820 -0.503 0.000 2.498 80 A HA 0.893 5.215 4.320 0.002 0.000 0.298 80 A C -1.656 175.422 177.584 -0.844 0.000 1.075 80 A CA -0.435 51.298 52.037 -0.506 0.000 0.714 80 A CB 1.027 19.829 19.000 -0.330 0.000 1.299 80 A HN 1.346 nan 8.150 nan 0.000 0.407 81 Y N -0.298 119.931 120.300 -0.118 0.000 2.524 81 Y HA 0.686 5.237 4.550 0.002 0.000 0.347 81 Y C 0.659 176.515 175.900 -0.073 0.000 1.005 81 Y CA -0.442 57.621 58.100 -0.062 0.000 1.025 81 Y CB 2.722 41.203 38.460 0.035 0.000 1.275 81 Y HN 0.988 nan 8.280 nan 0.000 0.460 82 G N 1.244 110.140 108.800 0.159 0.000 2.574 82 G HA2 0.639 4.600 3.960 0.002 0.000 0.299 82 G HA3 0.639 4.600 3.960 0.002 0.000 0.299 82 G C -2.489 172.544 174.900 0.221 0.000 1.298 82 G CA -0.841 44.338 45.100 0.132 0.000 0.952 82 G HN 0.487 nan 8.290 nan 0.000 0.477 83 L N 0.311 121.575 121.223 0.068 0.000 2.404 83 L HA 0.582 4.924 4.340 0.002 0.000 0.272 83 L C -0.359 176.463 176.870 -0.081 0.000 0.980 83 L CA -0.695 54.017 54.840 -0.213 0.000 0.836 83 L CB 1.968 43.789 42.059 -0.395 0.000 1.238 83 L HN 0.608 nan 8.230 nan 0.000 0.408 84 Q N 4.116 123.883 119.800 -0.055 0.000 2.290 84 Q HA 0.676 5.017 4.340 0.002 0.000 0.259 84 Q C -1.732 174.268 176.000 0.000 0.000 0.941 84 Q CA -0.709 55.139 55.803 0.076 0.000 0.912 84 Q CB 1.732 30.588 28.738 0.197 0.000 1.244 84 Q HN 0.626 nan 8.270 nan 0.000 0.441 85 V N 3.179 123.127 119.914 0.057 0.000 2.384 85 V HA 0.418 4.540 4.120 0.002 0.000 0.287 85 V C -0.555 175.562 176.094 0.040 0.000 1.020 85 V CA -0.632 61.658 62.300 -0.018 0.000 0.850 85 V CB 1.647 33.463 31.823 -0.011 0.000 0.987 85 V HN 0.766 nan 8.190 nan 0.000 0.436 86 S N 5.976 121.659 115.700 -0.029 0.000 2.454 86 S HA 0.789 5.260 4.470 0.002 0.000 0.306 86 S C -0.558 174.040 174.600 -0.005 0.000 1.100 86 S CA -0.538 57.674 58.200 0.020 0.000 1.087 86 S CB 1.284 64.505 63.200 0.035 0.000 1.019 86 S HN 0.521 nan 8.310 nan 0.000 0.480 87 L N 4.167 125.402 121.223 0.020 0.000 2.354 87 L HA 0.612 4.953 4.340 0.002 0.000 0.269 87 L C -2.249 174.617 176.870 -0.007 0.000 1.005 87 L CA -2.363 52.483 54.840 0.009 0.000 0.819 87 L CB 2.174 44.241 42.059 0.012 0.000 1.311 87 L HN 0.389 nan 8.230 nan 0.000 0.423 88 P HA 0.058 nan 4.420 nan 0.000 0.277 88 P C -0.845 176.415 177.300 -0.067 0.000 1.240 88 P CA -0.341 62.743 63.100 -0.027 0.000 0.798 88 P CB 1.174 32.872 31.700 -0.003 0.000 0.979 89 D N 1.188 121.557 120.400 -0.053 0.000 2.977 89 D HA 0.022 4.663 4.640 0.002 0.000 0.241 89 D C -0.469 175.783 176.300 -0.080 0.000 1.206 89 D CA 0.182 54.145 54.000 -0.061 0.000 0.902 89 D CB -0.724 40.050 40.800 -0.042 0.000 1.131 89 D HN 0.182 nan 8.370 nan 0.000 0.447 90 E N 1.090 121.214 120.200 -0.126 0.000 2.373 90 E HA 0.190 4.542 4.350 0.002 0.000 0.233 90 E C -2.003 174.488 176.600 -0.181 0.000 1.035 90 E CA -1.893 54.415 56.400 -0.153 0.000 0.930 90 E CB 1.104 30.678 29.700 -0.210 0.000 1.278 90 E HN 0.211 nan 8.360 nan 0.000 0.452 91 P HA -0.004 nan 4.420 nan 0.000 0.237 91 P C -0.373 176.862 177.300 -0.109 0.000 1.701 91 P CA 0.342 63.374 63.100 -0.112 0.000 0.955 91 P CB 0.487 32.141 31.700 -0.076 0.000 1.937 92 A N 1.668 124.400 122.820 -0.146 0.000 1.936 92 A HA 0.215 4.537 4.320 0.002 0.000 0.197 92 A C 1.598 179.102 177.584 -0.133 0.000 2.189 92 A CA 0.071 52.037 52.037 -0.118 0.000 1.491 92 A CB -0.109 18.830 19.000 -0.102 0.000 1.021 92 A HN 0.094 nan 8.150 nan 0.000 0.537 93 E N 0.317 120.414 120.200 -0.172 0.000 2.299 93 E HA 0.088 4.439 4.350 0.002 0.000 0.193 93 E C 1.606 178.062 176.600 -0.240 0.000 0.998 93 E CA 0.852 57.173 56.400 -0.132 0.000 0.851 93 E CB -0.026 29.669 29.700 -0.009 0.000 0.795 93 E HN 0.257 nan 8.360 nan 0.000 0.492 94 V N 0.859 120.485 119.914 -0.480 0.000 2.515 94 V HA -0.214 3.907 4.120 0.002 0.000 0.250 94 V C 2.176 178.112 176.094 -0.263 0.000 1.058 94 V CA 1.565 63.556 62.300 -0.515 0.000 1.064 94 V CB -0.381 31.110 31.823 -0.554 0.000 0.675 94 V HN 0.357 nan 8.190 nan 0.000 0.461 95 M N 0.237 119.719 119.600 -0.198 0.000 2.374 95 M HA -0.182 4.299 4.480 0.002 0.000 0.264 95 M C 2.057 178.288 176.300 -0.114 0.000 1.067 95 M CA 1.646 56.867 55.300 -0.132 0.000 1.103 95 M CB 0.047 32.588 32.600 -0.098 0.000 1.402 95 M HN 0.604 nan 8.290 nan 0.000 0.444 96 Q N -1.674 118.059 119.800 -0.111 0.000 2.280 96 Q HA 0.102 4.443 4.340 0.002 0.000 0.228 96 Q C 0.274 176.217 176.000 -0.096 0.000 0.857 96 Q CA 0.679 56.431 55.803 -0.085 0.000 0.939 96 Q CB 0.403 29.110 28.738 -0.052 0.000 1.114 96 Q HN 0.382 nan 8.270 nan 0.000 0.514 97 T N -2.504 111.989 114.554 -0.101 0.000 3.732 97 T HA 0.366 4.718 4.350 0.002 0.000 0.234 97 T C -2.574 172.051 174.700 -0.125 0.000 1.146 97 T CA -1.429 60.623 62.100 -0.080 0.000 1.454 97 T CB 1.149 70.049 68.868 0.053 0.000 0.910 97 T HN -0.180 nan 8.240 nan 0.000 0.640 98 P HA -0.243 nan 4.420 nan 0.000 0.214 98 P C 2.139 179.125 177.300 -0.524 0.000 1.169 98 P CA 2.071 64.820 63.100 -0.585 0.000 0.908 98 P CB -0.080 30.937 31.700 -1.139 0.000 0.791 99 S N -0.451 114.835 115.700 -0.691 0.000 2.420 99 S HA -0.253 4.218 4.470 0.002 0.000 0.237 99 S C 1.956 176.591 174.600 0.059 0.000 1.023 99 S CA 1.720 59.881 58.200 -0.066 0.000 0.991 99 S CB -1.098 62.180 63.200 0.130 0.000 0.792 99 S HN 0.140 nan 8.310 nan 0.000 0.488 100 K N -0.441 119.953 120.400 -0.010 0.000 2.365 100 K HA 0.049 4.370 4.320 0.002 0.000 0.199 100 K C 0.596 177.072 176.600 -0.208 0.000 1.045 100 K CA 0.886 57.126 56.287 -0.078 0.000 0.962 100 K CB -0.058 32.370 32.500 -0.121 0.000 0.759 100 K HN 0.593 nan 8.250 nan 0.000 0.469 101 Y N -0.981 119.277 120.300 -0.071 0.000 2.471 101 Y HA 0.399 4.950 4.550 0.002 0.000 0.249 101 Y C 0.312 176.167 175.900 -0.075 0.000 1.116 101 Y CA -0.519 57.544 58.100 -0.062 0.000 1.240 101 Y CB 0.483 38.898 38.460 -0.075 0.000 1.251 101 Y HN -0.057 nan 8.280 nan 0.000 0.527 102 A N 0.649 123.493 122.820 0.040 0.000 2.462 102 A HA 0.481 4.802 4.320 0.002 0.000 0.243 102 A C 0.253 177.653 177.584 -0.307 0.000 1.076 102 A CA 0.323 52.286 52.037 -0.125 0.000 0.773 102 A CB 0.024 18.970 19.000 -0.089 0.000 1.010 102 A HN 0.160 nan 8.150 nan 0.000 0.493 103 T N 2.002 116.340 114.554 -0.360 0.000 2.807 103 T HA 0.579 4.930 4.350 0.002 0.000 0.279 103 T C -1.258 173.185 174.700 -0.429 0.000 0.993 103 T CA 0.161 62.102 62.100 -0.265 0.000 0.970 103 T CB 0.454 69.274 68.868 -0.081 0.000 0.950 103 T HN 0.415 nan 8.240 nan 0.000 0.441 104 Y N 1.439 121.721 120.300 -0.029 0.000 2.429 104 Y HA 0.684 5.236 4.550 0.002 0.000 0.342 104 Y C 0.412 176.146 175.900 -0.276 0.000 1.004 104 Y CA -1.236 56.743 58.100 -0.201 0.000 1.075 104 Y CB 1.568 39.865 38.460 -0.272 0.000 1.214 104 Y HN 0.413 nan 8.280 nan 0.000 0.455 105 R N 2.261 122.592 120.500 -0.282 0.000 2.561 105 R HA 0.498 4.839 4.340 0.002 0.000 0.297 105 R C -2.158 173.803 176.300 -0.565 0.000 0.969 105 R CA -0.648 55.255 56.100 -0.328 0.000 0.879 105 R CB 1.175 31.316 30.300 -0.264 0.000 1.178 105 R HN 0.790 nan 8.270 nan 0.000 0.445 106 W N 3.496 124.631 121.300 -0.275 0.000 2.551 106 W HA 0.435 5.096 4.660 0.002 0.000 0.330 106 W C -0.846 175.410 176.519 -0.438 0.000 1.063 106 W CA -0.406 56.796 57.345 -0.238 0.000 1.222 106 W CB 1.070 30.457 29.460 -0.120 0.000 1.349 106 W HN 0.403 nan 8.180 nan 0.000 0.536 107 Y N 0.607 120.987 120.300 0.134 0.000 2.446 107 Y HA 0.544 5.096 4.550 0.003 0.000 0.345 107 Y C 0.948 176.819 175.900 -0.049 0.000 0.984 107 Y CA -0.589 57.469 58.100 -0.070 0.000 1.058 107 Y CB 2.275 40.536 38.460 -0.332 0.000 1.220 107 Y HN 0.770 nan 8.280 nan 0.000 0.455 108 G N 1.031 109.857 108.800 0.044 0.000 2.157 108 G HA2 -0.295 3.666 3.960 0.002 0.000 0.248 108 G HA3 -0.295 3.666 3.960 0.002 0.000 0.248 108 G C -0.034 174.979 174.900 0.189 0.000 0.979 108 G CA 0.010 45.124 45.100 0.024 0.000 0.650 108 G HN 0.834 nan 8.290 nan 0.000 0.529 109 E N -0.877 119.401 120.200 0.131 0.000 2.252 109 E HA -0.169 4.182 4.350 0.002 0.000 0.218 109 E C -1.718 174.919 176.600 0.063 0.000 1.253 109 E CA 0.609 57.051 56.400 0.071 0.000 0.705 109 E CB -1.294 28.433 29.700 0.046 0.000 1.172 109 E HN 0.676 nan 8.360 nan 0.000 0.369 110 P HA -0.027 nan 4.420 nan 0.000 0.268 110 P C 0.262 177.342 177.300 -0.366 0.000 1.205 110 P CA 0.130 63.036 63.100 -0.323 0.000 0.771 110 P CB 1.053 32.590 31.700 -0.272 0.000 0.858 111 S N 2.370 117.831 115.700 -0.398 0.000 2.608 111 S HA 0.117 4.589 4.470 0.002 0.000 0.261 111 S C 1.490 175.893 174.600 -0.328 0.000 1.314 111 S CA -0.496 57.530 58.200 -0.291 0.000 0.992 111 S CB 0.785 63.851 63.200 -0.224 0.000 0.935 111 S HN 0.558 nan 8.310 nan 0.000 0.564 112 R N 0.203 120.543 120.500 -0.266 0.000 2.103 112 R HA -0.204 4.137 4.340 0.002 0.000 0.242 112 R C 2.363 178.515 176.300 -0.247 0.000 1.142 112 R CA 2.040 57.981 56.100 -0.265 0.000 0.960 112 R CB -0.579 29.608 30.300 -0.189 0.000 0.858 112 R HN 0.809 nan 8.270 nan 0.000 0.439 113 Q N -0.006 119.668 119.800 -0.211 0.000 2.050 113 Q HA -0.101 4.241 4.340 0.002 0.000 0.202 113 Q C 1.976 177.832 176.000 -0.240 0.000 0.980 113 Q CA 1.980 57.670 55.803 -0.189 0.000 0.840 113 Q CB -0.070 28.578 28.738 -0.150 0.000 0.898 113 Q HN 0.248 nan 8.270 nan 0.000 0.424 114 V N 0.331 120.056 119.914 -0.315 0.000 2.427 114 V HA -0.233 3.888 4.120 0.002 0.000 0.248 114 V C 2.228 178.164 176.094 -0.263 0.000 1.051 114 V CA 2.010 64.087 62.300 -0.370 0.000 1.048 114 V CB -0.455 31.031 31.823 -0.562 0.000 0.666 114 V HN 0.310 nan 8.190 nan 0.000 0.456 115 R N -0.147 120.150 120.500 -0.339 0.000 2.081 115 R HA -0.133 4.209 4.340 0.002 0.000 0.235 115 R C 2.392 178.619 176.300 -0.122 0.000 1.131 115 R CA 1.408 57.277 56.100 -0.384 0.000 0.960 115 R CB -0.293 29.516 30.300 -0.819 0.000 0.856 115 R HN 0.492 nan 8.270 nan 0.000 0.436 116 E N 0.963 121.067 120.200 -0.160 0.000 2.058 116 E HA -0.228 4.124 4.350 0.002 0.000 0.194 116 E C 2.057 178.614 176.600 -0.072 0.000 0.997 116 E CA 0.953 57.294 56.400 -0.098 0.000 0.801 116 E CB -0.387 29.248 29.700 -0.109 0.000 0.746 116 E HN 0.333 nan 8.360 nan 0.000 0.450 117 L N 0.542 121.700 121.223 -0.108 0.000 2.012 117 L HA -0.199 4.142 4.340 0.002 0.000 0.210 117 L C 2.434 179.270 176.870 -0.057 0.000 1.073 117 L CA 1.193 55.967 54.840 -0.109 0.000 0.748 117 L CB -0.189 41.747 42.059 -0.206 0.000 0.891 117 L HN 0.099 nan 8.230 nan 0.000 0.431 118 L N -1.143 120.079 121.223 -0.002 0.000 2.056 118 L HA -0.216 4.125 4.340 0.002 0.000 0.207 118 L C 2.679 179.553 176.870 0.008 0.000 1.078 118 L CA 0.869 55.737 54.840 0.046 0.000 0.749 118 L CB -0.444 41.723 42.059 0.181 0.000 0.901 118 L HN 0.334 nan 8.230 nan 0.000 0.433 119 M N -0.204 119.423 119.600 0.045 0.000 2.159 119 M HA -0.229 4.253 4.480 0.002 0.000 0.263 119 M C 2.276 178.518 176.300 -0.097 0.000 1.063 119 M CA 1.620 56.895 55.300 -0.042 0.000 1.110 119 M CB -0.878 31.718 32.600 -0.007 0.000 1.374 119 M HN 0.178 nan 8.290 nan 0.000 0.411 120 K N -0.182 120.182 120.400 -0.059 0.000 2.097 120 K HA -0.239 4.083 4.320 0.002 0.000 0.206 120 K C 2.058 178.617 176.600 -0.069 0.000 1.049 120 K CA 1.447 57.700 56.287 -0.056 0.000 0.933 120 K CB 0.070 32.546 32.500 -0.039 0.000 0.717 120 K HN 0.119 nan 8.250 nan 0.000 0.442 121 Q N 0.863 120.622 119.800 -0.068 0.000 2.079 121 Q HA -0.140 4.202 4.340 0.002 0.000 0.200 121 Q C 1.947 177.880 176.000 -0.110 0.000 0.974 121 Q CA 1.349 57.116 55.803 -0.061 0.000 0.840 121 Q CB -0.287 28.429 28.738 -0.036 0.000 0.898 121 Q HN 0.342 nan 8.270 nan 0.000 0.430 122 L N 0.789 121.898 121.223 -0.190 0.000 2.012 122 L HA -0.155 4.187 4.340 0.002 0.000 0.210 122 L C 1.594 178.191 176.870 -0.455 0.000 1.073 122 L CA 2.050 56.678 54.840 -0.353 0.000 0.748 122 L CB -0.538 41.215 42.059 -0.511 0.000 0.891 122 L HN 0.273 nan 8.230 nan 0.000 0.431 123 E N -0.605 119.349 120.200 -0.409 0.000 2.401 123 E HA -0.158 4.193 4.350 0.002 0.000 0.199 123 E C 2.078 178.667 176.600 -0.019 0.000 1.023 123 E CA 0.928 57.180 56.400 -0.247 0.000 0.859 123 E CB -0.207 29.444 29.700 -0.083 0.000 0.780 123 E HN 0.759 nan 8.360 nan 0.000 0.523 124 S N 0.889 116.567 115.700 -0.037 0.000 2.481 124 S HA -0.134 4.338 4.470 0.002 0.000 0.231 124 S C 0.899 175.529 174.600 0.051 0.000 0.996 124 S CA 0.173 58.382 58.200 0.016 0.000 0.942 124 S CB -0.072 63.129 63.200 0.002 0.000 0.768 124 S HN 0.105 nan 8.310 nan 0.000 0.520 125 D N 3.290 123.726 120.400 0.061 0.000 2.472 125 D HA 0.143 4.784 4.640 0.002 0.000 0.248 125 D C -1.609 174.786 176.300 0.157 0.000 1.174 125 D CA -1.882 52.187 54.000 0.114 0.000 0.883 125 D CB 1.169 42.065 40.800 0.161 0.000 1.149 125 D HN 0.041 nan 8.370 nan 0.000 0.488 126 P HA -0.126 nan 4.420 nan 0.000 0.218 126 P C 0.455 177.821 177.300 0.110 0.000 1.146 126 P CA 0.997 64.155 63.100 0.096 0.000 0.820 126 P CB 0.219 31.959 31.700 0.067 0.000 0.778 127 N N -2.810 115.970 118.700 0.133 0.000 2.270 127 N HA -0.035 4.706 4.740 0.002 0.000 0.198 127 N C -0.047 175.549 175.510 0.143 0.000 1.117 127 N CA 0.075 53.191 53.050 0.110 0.000 0.845 127 N CB -0.023 38.514 38.487 0.084 0.000 0.980 127 N HN 0.287 nan 8.380 nan 0.000 0.486 128 W N 2.914 124.234 121.300 0.033 0.000 2.247 128 W HA 0.192 4.854 4.660 0.002 0.000 0.394 128 W C -0.583 175.964 176.519 0.047 0.000 0.939 128 W CA -0.370 57.002 57.345 0.045 0.000 1.548 128 W CB -0.058 29.435 29.460 0.055 0.000 1.610 128 W HN -0.217 nan 8.180 nan 0.000 0.336 129 K N 5.626 125.926 120.400 -0.167 0.000 2.222 129 K HA 0.402 4.723 4.320 0.002 0.000 0.243 129 K C 0.229 176.719 176.600 -0.184 0.000 1.160 129 K CA -0.007 56.220 56.287 -0.099 0.000 1.090 129 K CB -0.063 32.394 32.500 -0.071 0.000 1.694 129 K HN 0.353 nan 8.250 nan 0.000 0.361 130 L N 0.000 121.159 121.223 -0.106 0.000 2.949 130 L HA 0.000 4.341 4.340 0.002 0.000 0.249 130 L CA 0.000 nan 54.840 nan 0.000 0.813 130 L CB 0.000 nan 42.059 nan 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502