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 2fpu_1_A DATA FIRST_RESID 3 DATA SEQUENCE SQKYLFIDRD GTLISEPPSD FQVDRFDKLA FEPGVIPQLL KLQKAGYKLV DATA SEQUENCE MITNQDGLGT QSFPQADFDG PHNLMMQIFT SQGVQFDEVL ICPHLPADEC DATA SEQUENCE DCRKPKVKLV ERYLXXXXMD RANSYVIGDR ATDIQLAENM GINGLRYDRE DATA SEQUENCE TLNWPMIGEQ LT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.006 0.000 1.055 3 S CA 0.000 58.218 58.200 0.030 0.000 1.107 3 S CB 0.000 63.232 63.200 0.054 0.000 0.593 4 Q N 2.087 121.878 119.800 -0.015 0.000 2.332 4 Q HA 0.371 4.730 4.340 0.032 0.000 0.263 4 Q C -0.685 175.172 176.000 -0.239 0.000 0.979 4 Q CA 0.411 56.093 55.803 -0.202 0.000 0.885 4 Q CB 0.578 29.093 28.738 -0.371 0.000 1.218 4 Q HN 0.599 nan 8.270 nan 0.000 0.405 5 K N 3.564 123.793 120.400 -0.286 0.000 2.339 5 K HA 0.184 4.524 4.320 0.032 0.000 0.286 5 K C -1.024 175.451 176.600 -0.207 0.000 1.050 5 K CA -0.050 56.142 56.287 -0.159 0.000 0.956 5 K CB 0.534 32.841 32.500 -0.322 0.000 0.990 5 K HN 0.533 nan 8.250 nan 0.000 0.475 6 Y N 1.840 122.235 120.300 0.157 0.000 2.485 6 Y HA 0.388 4.957 4.550 0.032 0.000 0.345 6 Y C -0.160 175.745 175.900 0.008 0.000 0.998 6 Y CA -0.942 57.131 58.100 -0.044 0.000 1.059 6 Y CB 1.469 39.711 38.460 -0.363 0.000 1.234 6 Y HN 0.258 nan 8.280 nan 0.000 0.461 7 L N 3.879 125.113 121.223 0.018 0.000 2.325 7 L HA 0.469 4.828 4.340 0.032 0.000 0.281 7 L C -1.389 175.355 176.870 -0.209 0.000 1.004 7 L CA -0.525 54.323 54.840 0.013 0.000 0.823 7 L CB 0.953 43.021 42.059 0.015 0.000 1.236 7 L HN 0.495 nan 8.230 nan 0.000 0.415 8 F N 4.473 124.490 119.950 0.112 0.000 2.350 8 F HA 0.481 5.026 4.527 0.031 0.000 0.365 8 F C 0.241 176.084 175.800 0.073 0.000 1.122 8 F CA -0.334 57.690 58.000 0.039 0.000 1.139 8 F CB 0.755 39.731 39.000 -0.040 0.000 1.220 8 F HN 0.230 nan 8.300 nan 0.000 0.499 9 I N 2.475 123.164 120.570 0.198 0.000 2.389 9 I HA 0.212 4.401 4.170 0.032 0.000 0.288 9 I C -0.196 175.985 176.117 0.106 0.000 0.999 9 I CA -0.935 60.471 61.300 0.176 0.000 1.129 9 I CB 1.520 39.661 38.000 0.235 0.000 1.288 9 I HN 0.416 nan 8.210 nan 0.000 0.444 10 D N 4.599 125.054 120.400 0.093 0.000 2.400 10 D HA 0.046 4.705 4.640 0.032 0.000 0.238 10 D C 1.015 177.333 176.300 0.031 0.000 1.157 10 D CA 0.342 54.376 54.000 0.056 0.000 0.889 10 D CB 1.318 42.152 40.800 0.056 0.000 1.199 10 D HN 0.470 nan 8.370 nan 0.000 0.436 11 R N 1.146 121.660 120.500 0.023 0.000 2.041 11 R HA 0.017 4.376 4.340 0.032 0.000 0.221 11 R C -0.270 176.050 176.300 0.034 0.000 1.196 11 R CA 0.233 56.341 56.100 0.015 0.000 0.969 11 R CB 0.001 30.329 30.300 0.046 0.000 0.858 11 R HN 0.523 nan 8.270 nan 0.000 0.444 12 D N -0.159 120.282 120.400 0.068 0.000 2.371 12 D HA 0.209 4.868 4.640 0.032 0.000 0.256 12 D C 0.506 176.856 176.300 0.084 0.000 1.193 12 D CA 1.213 55.263 54.000 0.083 0.000 0.881 12 D CB 1.128 42.001 40.800 0.122 0.000 1.143 12 D HN 0.644 nan 8.370 nan 0.000 0.473 13 G N 1.979 110.828 108.800 0.081 0.000 2.179 13 G HA2 -0.319 3.660 3.960 0.032 0.000 0.260 13 G HA3 -0.319 3.660 3.960 0.032 0.000 0.260 13 G C 1.018 175.961 174.900 0.071 0.000 0.977 13 G CA 0.777 45.945 45.100 0.112 0.000 0.641 13 G HN 0.552 nan 8.290 nan 0.000 0.533 14 T N -0.673 113.852 114.554 -0.048 0.000 3.321 14 T HA 0.304 4.673 4.350 0.032 0.000 0.251 14 T C 2.301 176.922 174.700 -0.133 0.000 0.999 14 T CA 0.746 62.667 62.100 -0.299 0.000 1.186 14 T CB -0.021 68.772 68.868 -0.125 0.000 1.163 14 T HN 0.113 nan 8.240 nan 0.000 0.399 15 L N 1.292 122.527 121.223 0.020 0.000 2.127 15 L HA 0.402 4.761 4.340 0.032 0.000 0.203 15 L C 0.909 177.733 176.870 -0.075 0.000 1.080 15 L CA 0.715 55.580 54.840 0.042 0.000 0.768 15 L CB -0.089 41.976 42.059 0.010 0.000 0.924 15 L HN 0.378 nan 8.230 nan 0.000 0.444 16 I N -5.210 115.309 120.570 -0.086 0.000 3.002 16 I HA 0.443 4.632 4.170 0.032 0.000 0.310 16 I C -0.194 175.934 176.117 0.017 0.000 1.087 16 I CA -0.806 60.436 61.300 -0.097 0.000 1.017 16 I CB 1.914 39.814 38.000 -0.166 0.000 1.226 16 I HN -0.292 nan 8.210 nan 0.000 0.443 17 S N 1.641 117.372 115.700 0.051 0.000 2.572 17 S HA 0.066 4.555 4.470 0.032 0.000 0.279 17 S C -0.127 174.509 174.600 0.060 0.000 1.341 17 S CA -0.314 57.931 58.200 0.075 0.000 1.043 17 S CB 0.380 63.626 63.200 0.076 0.000 0.887 17 S HN 0.664 nan 8.310 nan 0.000 0.516 18 E N 2.704 122.947 120.200 0.071 0.000 2.130 18 E HA 0.233 4.603 4.350 0.032 0.000 0.284 18 E C -2.525 174.076 176.600 0.001 0.000 1.018 18 E CA -2.362 54.078 56.400 0.068 0.000 0.817 18 E CB 0.485 30.260 29.700 0.125 0.000 1.078 18 E HN 0.211 nan 8.360 nan 0.000 0.396 19 P HA 0.006 nan 4.420 nan 0.000 0.262 19 P C -2.200 174.938 177.300 -0.270 0.000 1.199 19 P CA -0.928 62.100 63.100 -0.119 0.000 0.763 19 P CB 0.529 32.156 31.700 -0.122 0.000 0.790 20 P HA -0.152 nan 4.420 nan 0.000 0.220 20 P C 1.281 178.298 177.300 -0.473 0.000 1.152 20 P CA 1.149 64.052 63.100 -0.329 0.000 0.812 20 P CB -0.066 31.540 31.700 -0.156 0.000 0.792 21 S N 1.806 117.307 115.700 -0.331 0.000 2.365 21 S HA -0.189 4.300 4.470 0.032 0.000 0.221 21 S C 1.276 175.653 174.600 -0.372 0.000 1.037 21 S CA 1.973 60.010 58.200 -0.272 0.000 1.060 21 S CB -1.303 61.794 63.200 -0.171 0.000 0.974 21 S HN 0.286 nan 8.310 nan 0.000 0.427 22 D N -1.499 118.650 120.400 -0.419 0.000 2.567 22 D HA 0.167 4.827 4.640 0.032 0.000 0.268 22 D C 0.029 176.264 176.300 -0.108 0.000 1.448 22 D CA -0.589 53.266 54.000 -0.243 0.000 0.811 22 D CB -1.239 39.489 40.800 -0.121 0.000 1.192 22 D HN 0.317 nan 8.370 nan 0.000 0.488 23 F N 0.477 120.383 119.950 -0.074 0.000 3.069 23 F HA -0.261 4.283 4.527 0.029 0.000 0.285 23 F C -0.124 175.602 175.800 -0.124 0.000 0.827 23 F CA 0.810 58.770 58.000 -0.067 0.000 1.108 23 F CB -2.396 36.579 39.000 -0.042 0.000 1.252 23 F HN 0.166 nan 8.300 nan 0.000 0.483 24 Q N -0.236 119.496 119.800 -0.114 0.000 2.310 24 Q HA 0.581 4.940 4.340 0.032 0.000 0.270 24 Q C -0.516 175.365 176.000 -0.198 0.000 1.025 24 Q CA -0.892 54.707 55.803 -0.340 0.000 0.772 24 Q CB 2.975 31.204 28.738 -0.848 0.000 1.253 24 Q HN 0.063 nan 8.270 nan 0.000 0.450 25 V N 3.566 123.462 119.914 -0.030 0.000 2.223 25 V HA 0.008 4.147 4.120 0.032 0.000 0.249 25 V C 0.165 176.299 176.094 0.066 0.000 1.233 25 V CA 0.241 62.553 62.300 0.020 0.000 1.131 25 V CB -0.453 31.403 31.823 0.056 0.000 1.298 25 V HN 0.757 nan 8.190 nan 0.000 0.498 26 D N 2.343 122.738 120.400 -0.009 0.000 2.469 26 D HA 0.123 4.782 4.640 0.032 0.000 0.215 26 D C 0.556 176.849 176.300 -0.012 0.000 1.154 26 D CA -0.259 53.794 54.000 0.088 0.000 0.832 26 D CB 0.523 41.334 40.800 0.019 0.000 1.008 26 D HN 0.442 nan 8.370 nan 0.000 0.506 27 R N -0.648 119.814 120.500 -0.062 0.000 2.725 27 R HA 0.360 4.719 4.340 0.032 0.000 0.277 27 R C -0.097 176.157 176.300 -0.076 0.000 0.987 27 R CA -0.815 55.244 56.100 -0.068 0.000 0.901 27 R CB 1.066 31.371 30.300 0.010 0.000 1.207 27 R HN -0.208 nan 8.270 nan 0.000 0.463 28 F N 1.436 121.401 119.950 0.024 0.000 2.161 28 F HA -0.221 4.327 4.527 0.036 0.000 0.300 28 F C 2.082 177.890 175.800 0.013 0.000 1.089 28 F CA 1.871 59.880 58.000 0.015 0.000 1.282 28 F CB -0.125 38.880 39.000 0.008 0.000 1.010 28 F HN 0.643 nan 8.300 nan 0.000 0.485 29 D N -0.223 120.292 120.400 0.190 0.000 2.378 29 D HA -0.112 4.547 4.640 0.032 0.000 0.227 29 D C 1.181 177.521 176.300 0.068 0.000 1.012 29 D CA 0.732 54.797 54.000 0.109 0.000 0.905 29 D CB -0.688 40.159 40.800 0.078 0.000 0.895 29 D HN 0.245 nan 8.370 nan 0.000 0.532 30 K N -0.647 119.786 120.400 0.055 0.000 2.367 30 K HA 0.167 4.506 4.320 0.032 0.000 0.194 30 K C 0.192 176.818 176.600 0.044 0.000 1.027 30 K CA -0.556 55.748 56.287 0.028 0.000 1.075 30 K CB 0.498 32.996 32.500 -0.005 0.000 0.845 30 K HN 0.072 nan 8.250 nan 0.000 0.529 31 L N 1.472 122.739 121.223 0.074 0.000 2.360 31 L HA 0.312 4.671 4.340 0.032 0.000 0.276 31 L C -0.796 176.151 176.870 0.127 0.000 1.121 31 L CA 0.090 54.990 54.840 0.099 0.000 0.845 31 L CB 0.662 42.803 42.059 0.137 0.000 1.143 31 L HN 0.079 nan 8.230 nan 0.000 0.452 32 A N 4.608 127.515 122.820 0.145 0.000 2.513 32 A HA 0.572 4.911 4.320 0.032 0.000 0.296 32 A C -1.253 176.471 177.584 0.235 0.000 1.052 32 A CA -0.540 51.608 52.037 0.185 0.000 0.714 32 A CB 0.388 19.456 19.000 0.115 0.000 1.279 32 A HN 0.444 nan 8.150 nan 0.000 0.397 33 F N 1.692 121.632 119.950 -0.016 0.000 2.389 33 F HA 0.349 4.894 4.527 0.031 0.000 0.337 33 F C 1.166 177.000 175.800 0.056 0.000 1.112 33 F CA 0.126 58.116 58.000 -0.016 0.000 1.192 33 F CB 0.907 39.843 39.000 -0.106 0.000 1.185 33 F HN 0.526 nan 8.300 nan 0.000 0.552 34 E N 3.239 123.560 120.200 0.201 0.000 2.383 34 E HA 0.153 4.522 4.350 0.032 0.000 0.264 34 E C -2.267 174.521 176.600 0.312 0.000 1.050 34 E CA -1.725 54.843 56.400 0.279 0.000 0.896 34 E CB 0.170 30.075 29.700 0.342 0.000 0.982 34 E HN 0.204 nan 8.360 nan 0.000 0.424 35 P HA 0.039 nan 4.420 nan 0.000 0.263 35 P C 0.586 178.062 177.300 0.294 0.000 1.195 35 P CA 0.737 63.990 63.100 0.255 0.000 0.762 35 P CB 0.399 32.230 31.700 0.219 0.000 0.799 36 G N 2.077 110.989 108.800 0.187 0.000 2.189 36 G HA2 -0.330 3.649 3.960 0.032 0.000 0.267 36 G HA3 -0.330 3.649 3.960 0.032 0.000 0.267 36 G C 1.015 175.951 174.900 0.060 0.000 0.975 36 G CA 0.242 45.433 45.100 0.152 0.000 0.644 36 G HN 0.514 nan 8.290 nan 0.000 0.537 37 V N 0.581 120.460 119.914 -0.059 0.000 2.343 37 V HA -0.122 4.017 4.120 0.032 0.000 0.247 37 V C 2.606 178.559 176.094 -0.235 0.000 1.051 37 V CA 2.683 64.664 62.300 -0.531 0.000 1.036 37 V CB -0.310 31.210 31.823 -0.504 0.000 0.654 37 V HN 0.581 nan 8.190 nan 0.000 0.451 38 I N 0.989 121.577 120.570 0.030 0.000 2.110 38 I HA -0.093 4.096 4.170 0.032 0.000 0.236 38 I C 0.084 176.200 176.117 -0.002 0.000 1.068 38 I CA 1.802 63.151 61.300 0.081 0.000 1.333 38 I CB -1.778 36.269 38.000 0.078 0.000 1.054 38 I HN 0.337 nan 8.210 nan 0.000 0.402 39 P HA -0.187 nan 4.420 nan 0.000 0.216 39 P C 1.332 178.627 177.300 -0.009 0.000 1.150 39 P CA 1.535 64.635 63.100 -0.000 0.000 0.837 39 P CB -0.144 31.566 31.700 0.017 0.000 0.786 40 Q N -0.321 119.468 119.800 -0.019 0.000 2.083 40 Q HA 0.008 4.367 4.340 0.032 0.000 0.198 40 Q C 2.540 178.499 176.000 -0.068 0.000 0.969 40 Q CA 0.974 56.780 55.803 0.005 0.000 0.838 40 Q CB -0.990 27.826 28.738 0.129 0.000 0.900 40 Q HN 0.365 nan 8.270 nan 0.000 0.436 41 L N 0.235 121.335 121.223 -0.205 0.000 2.131 41 L HA -0.151 4.209 4.340 0.032 0.000 0.210 41 L C 2.374 179.160 176.870 -0.141 0.000 1.092 41 L CA 0.698 55.395 54.840 -0.239 0.000 0.759 41 L CB -0.463 41.367 42.059 -0.382 0.000 0.903 41 L HN 0.178 nan 8.230 nan 0.000 0.435 42 L N -0.127 121.042 121.223 -0.089 0.000 2.046 42 L HA -0.245 4.115 4.340 0.032 0.000 0.208 42 L C 2.715 179.569 176.870 -0.028 0.000 1.077 42 L CA 1.382 56.189 54.840 -0.054 0.000 0.747 42 L CB -0.516 41.526 42.059 -0.029 0.000 0.896 42 L HN 0.264 nan 8.230 nan 0.000 0.432 43 K N 0.699 121.093 120.400 -0.011 0.000 2.057 43 K HA -0.186 4.153 4.320 0.032 0.000 0.207 43 K C 2.146 178.771 176.600 0.042 0.000 1.049 43 K CA 1.336 57.633 56.287 0.017 0.000 0.931 43 K CB -0.070 32.447 32.500 0.028 0.000 0.714 43 K HN 0.224 nan 8.250 nan 0.000 0.440 44 L N 0.749 121.992 121.223 0.032 0.000 2.093 44 L HA -0.186 4.173 4.340 0.032 0.000 0.208 44 L C 2.659 179.623 176.870 0.157 0.000 1.085 44 L CA 1.248 56.147 54.840 0.098 0.000 0.755 44 L CB -0.362 41.674 42.059 -0.039 0.000 0.904 44 L HN 0.295 nan 8.230 nan 0.000 0.435 45 Q N 0.093 119.912 119.800 0.031 0.000 2.084 45 Q HA -0.232 4.128 4.340 0.032 0.000 0.202 45 Q C 2.188 178.190 176.000 0.003 0.000 0.978 45 Q CA 1.478 57.280 55.803 -0.001 0.000 0.844 45 Q CB -0.067 28.631 28.738 -0.066 0.000 0.898 45 Q HN 0.441 nan 8.270 nan 0.000 0.426 46 K N 0.093 120.497 120.400 0.007 0.000 2.209 46 K HA -0.080 4.259 4.320 0.032 0.000 0.204 46 K C 1.688 178.292 176.600 0.006 0.000 1.048 46 K CA 1.015 57.303 56.287 0.001 0.000 0.940 46 K CB -0.008 32.495 32.500 0.005 0.000 0.729 46 K HN 0.105 nan 8.250 nan 0.000 0.451 47 A N 0.329 123.175 122.820 0.043 0.000 2.238 47 A HA 0.206 4.546 4.320 0.032 0.000 0.208 47 A C 1.288 178.817 177.584 -0.091 0.000 1.177 47 A CA 0.763 52.817 52.037 0.030 0.000 0.804 47 A CB -0.190 18.898 19.000 0.147 0.000 0.823 47 A HN 0.400 nan 8.150 nan 0.000 0.482 48 G N -2.301 106.445 108.800 -0.089 0.000 2.141 48 G HA2 -0.260 3.719 3.960 0.032 0.000 0.231 48 G HA3 -0.260 3.719 3.960 0.032 0.000 0.231 48 G C -0.118 174.621 174.900 -0.268 0.000 0.984 48 G CA 0.075 45.066 45.100 -0.182 0.000 0.660 48 G HN 0.397 nan 8.290 nan 0.000 0.525 49 Y N 1.135 121.384 120.300 -0.086 0.000 2.319 49 Y HA 0.563 5.132 4.550 0.032 0.000 0.328 49 Y C 1.001 176.808 175.900 -0.155 0.000 1.133 49 Y CA -0.213 57.821 58.100 -0.110 0.000 1.265 49 Y CB 0.871 39.296 38.460 -0.058 0.000 1.218 49 Y HN -0.121 nan 8.280 nan 0.000 0.508 50 K N 4.037 124.389 120.400 -0.081 0.000 2.123 50 K HA 0.544 4.884 4.320 0.032 0.000 0.259 50 K C -0.993 175.605 176.600 -0.003 0.000 0.960 50 K CA -0.621 55.615 56.287 -0.086 0.000 0.872 50 K CB 1.671 34.075 32.500 -0.159 0.000 1.079 50 K HN 0.626 nan 8.250 nan 0.000 0.440 51 L N 1.599 122.799 121.223 -0.039 0.000 2.329 51 L HA 0.567 4.927 4.340 0.032 0.000 0.279 51 L C -0.462 176.456 176.870 0.080 0.000 1.014 51 L CA -1.247 53.556 54.840 -0.061 0.000 0.814 51 L CB 1.775 43.628 42.059 -0.343 0.000 1.257 51 L HN 0.077 nan 8.230 nan 0.000 0.424 52 V N 3.517 123.452 119.914 0.035 0.000 2.577 52 V HA 0.390 4.529 4.120 0.032 0.000 0.303 52 V C -0.178 175.988 176.094 0.120 0.000 1.042 52 V CA -0.381 61.947 62.300 0.048 0.000 0.872 52 V CB 2.104 33.753 31.823 -0.291 0.000 0.998 52 V HN 0.785 nan 8.190 nan 0.000 0.423 53 M N 5.739 125.385 119.600 0.076 0.000 2.233 53 M HA 0.658 5.157 4.480 0.032 0.000 0.355 53 M C -1.180 175.126 176.300 0.010 0.000 1.191 53 M CA -0.381 54.870 55.300 -0.081 0.000 1.101 53 M CB 1.073 33.416 32.600 -0.427 0.000 1.592 53 M HN 0.748 nan 8.290 nan 0.000 0.461 54 I N 4.048 124.640 120.570 0.036 0.000 2.512 54 I HA 0.467 4.656 4.170 0.032 0.000 0.287 54 I C -1.498 174.637 176.117 0.030 0.000 1.069 54 I CA 0.057 61.385 61.300 0.047 0.000 1.056 54 I CB 2.139 40.188 38.000 0.082 0.000 1.229 54 I HN 0.723 nan 8.210 nan 0.000 0.429 55 T N 5.196 119.759 114.554 0.014 0.000 2.993 55 T HA 0.457 4.826 4.350 0.032 0.000 0.312 55 T C -1.306 173.394 174.700 -0.000 0.000 1.115 55 T CA -0.660 61.452 62.100 0.020 0.000 1.027 55 T CB 1.042 69.935 68.868 0.042 0.000 1.116 55 T HN 0.566 nan 8.240 nan 0.000 0.464 56 N N 4.232 122.940 118.700 0.013 0.000 2.414 56 N HA 0.317 5.076 4.740 0.032 0.000 0.256 56 N C -0.628 174.897 175.510 0.024 0.000 1.029 56 N CA -0.356 52.696 53.050 0.004 0.000 0.948 56 N CB 1.285 39.777 38.487 0.008 0.000 1.102 56 N HN 0.519 nan 8.380 nan 0.000 0.496 57 Q N 1.550 121.343 119.800 -0.011 0.000 2.644 57 Q HA 0.183 4.542 4.340 0.032 0.000 0.245 57 Q C -1.048 174.998 176.000 0.077 0.000 1.064 57 Q CA -0.660 55.180 55.803 0.062 0.000 0.860 57 Q CB 0.604 29.283 28.738 -0.099 0.000 1.145 57 Q HN 0.399 nan 8.270 nan 0.000 0.515 58 D N 1.170 121.636 120.400 0.110 0.000 2.570 58 D HA 0.111 4.770 4.640 0.032 0.000 0.243 58 D C 1.311 177.694 176.300 0.140 0.000 1.171 58 D CA 1.318 55.370 54.000 0.086 0.000 0.879 58 D CB 0.249 41.083 40.800 0.055 0.000 1.143 58 D HN 0.767 nan 8.370 nan 0.000 0.511 59 G N 1.903 110.743 108.800 0.067 0.000 2.143 59 G HA2 -0.294 3.685 3.960 0.032 0.000 0.248 59 G HA3 -0.294 3.685 3.960 0.032 0.000 0.248 59 G C 0.238 175.166 174.900 0.047 0.000 0.991 59 G CA -0.043 45.097 45.100 0.067 0.000 0.689 59 G HN 0.545 nan 8.290 nan 0.000 0.522 60 L N 0.374 121.547 121.223 -0.084 0.000 2.499 60 L HA 0.517 4.876 4.340 0.032 0.000 0.273 60 L C 1.483 178.167 176.870 -0.310 0.000 1.195 60 L CA 1.749 56.359 54.840 -0.384 0.000 0.882 60 L CB 0.551 42.210 42.059 -0.666 0.000 1.133 60 L HN 1.634 nan 8.230 nan 0.000 0.483 61 G N 1.890 110.520 108.800 -0.284 0.000 2.132 61 G HA2 -0.233 3.746 3.960 0.032 0.000 0.234 61 G HA3 -0.233 3.746 3.960 0.032 0.000 0.234 61 G C 0.227 175.076 174.900 -0.086 0.000 0.989 61 G CA 0.455 45.449 45.100 -0.178 0.000 0.676 61 G HN 1.144 nan 8.290 nan 0.000 0.522 62 T N -4.501 110.030 114.554 -0.039 0.000 2.858 62 T HA 0.644 5.013 4.350 0.032 0.000 0.285 62 T C 1.049 175.773 174.700 0.041 0.000 1.052 62 T CA 0.569 62.672 62.100 0.005 0.000 1.009 62 T CB 1.711 70.589 68.868 0.017 0.000 1.241 62 T HN 0.091 nan 8.240 nan 0.000 0.542 63 Q N 0.061 119.885 119.800 0.041 0.000 2.112 63 Q HA -0.130 4.230 4.340 0.032 0.000 0.206 63 Q C 1.952 177.997 176.000 0.075 0.000 0.987 63 Q CA 2.041 57.873 55.803 0.050 0.000 0.858 63 Q CB -0.512 28.248 28.738 0.036 0.000 0.905 63 Q HN 0.713 nan 8.270 nan 0.000 0.420 64 S N -0.729 115.023 115.700 0.087 0.000 2.562 64 S HA 0.029 4.518 4.470 0.032 0.000 0.221 64 S C -0.332 174.378 174.600 0.183 0.000 0.975 64 S CA 0.042 58.299 58.200 0.096 0.000 0.918 64 S CB 0.132 63.372 63.200 0.067 0.000 0.772 64 S HN 0.348 nan 8.310 nan 0.000 0.531 65 F N 1.769 121.722 119.950 0.005 0.000 3.020 65 F HA 0.378 4.912 4.527 0.012 0.000 0.389 65 F C -3.179 172.621 175.800 -0.001 0.000 1.265 65 F CA -2.996 55.009 58.000 0.008 0.000 1.195 65 F CB 0.401 39.403 39.000 0.003 0.000 2.250 65 F HN -0.142 nan 8.300 nan 0.000 0.627 66 P HA 0.040 nan 4.420 nan 0.000 0.267 66 P C 0.787 178.036 177.300 -0.085 0.000 1.200 66 P CA 0.431 63.545 63.100 0.024 0.000 0.772 66 P CB 0.877 32.613 31.700 0.061 0.000 0.855 67 Q N 3.863 123.588 119.800 -0.126 0.000 2.112 67 Q HA -0.236 4.123 4.340 0.032 0.000 0.206 67 Q C 1.962 177.952 176.000 -0.016 0.000 0.987 67 Q CA 2.599 58.320 55.803 -0.137 0.000 0.858 67 Q CB -1.194 27.478 28.738 -0.110 0.000 0.905 67 Q HN 0.527 nan 8.270 nan 0.000 0.420 68 A N 0.135 122.957 122.820 0.005 0.000 1.940 68 A HA -0.206 4.134 4.320 0.032 0.000 0.219 68 A C 1.727 179.329 177.584 0.029 0.000 1.176 68 A CA 1.875 53.929 52.037 0.028 0.000 0.631 68 A CB -0.676 18.343 19.000 0.031 0.000 0.814 68 A HN 0.467 nan 8.150 nan 0.000 0.446 69 D N -1.434 119.003 120.400 0.061 0.000 2.149 69 D HA -0.068 4.592 4.640 0.032 0.000 0.201 69 D C 1.537 177.911 176.300 0.124 0.000 0.972 69 D CA 1.015 55.074 54.000 0.098 0.000 0.835 69 D CB -0.353 40.584 40.800 0.229 0.000 0.966 69 D HN 0.514 nan 8.370 nan 0.000 0.476 70 F N 1.469 121.386 119.950 -0.054 0.000 2.163 70 F HA -0.117 4.422 4.527 0.021 0.000 0.297 70 F C 1.659 177.417 175.800 -0.069 0.000 1.094 70 F CA 1.103 59.039 58.000 -0.106 0.000 1.290 70 F CB 0.094 38.787 39.000 -0.513 0.000 1.017 70 F HN -0.231 nan 8.300 nan 0.000 0.483 71 D N 0.420 120.828 120.400 0.014 0.000 2.117 71 D HA -0.125 4.534 4.640 0.032 0.000 0.197 71 D C 2.462 178.700 176.300 -0.105 0.000 0.987 71 D CA 1.483 55.478 54.000 -0.008 0.000 0.829 71 D CB -1.068 39.776 40.800 0.075 0.000 0.961 71 D HN 0.449 nan 8.370 nan 0.000 0.460 72 G N 1.539 110.228 108.800 -0.184 0.000 2.511 72 G HA2 -0.209 3.770 3.960 0.032 0.000 0.216 72 G HA3 -0.209 3.770 3.960 0.032 0.000 0.216 72 G C -0.750 173.958 174.900 -0.321 0.000 1.218 72 G CA 0.817 45.754 45.100 -0.271 0.000 0.788 72 G HN 0.294 nan 8.290 nan 0.000 0.560 73 P HA -0.087 nan 4.420 nan 0.000 0.215 73 P C 1.402 178.604 177.300 -0.163 0.000 1.153 73 P CA 1.517 64.448 63.100 -0.281 0.000 0.853 73 P CB -0.121 31.402 31.700 -0.294 0.000 0.788 74 H N -0.246 118.565 119.070 -0.431 0.000 2.293 74 H HA -0.095 4.480 4.556 0.032 0.000 0.300 74 H C 1.764 176.998 175.328 -0.157 0.000 1.082 74 H CA 1.952 57.738 56.048 -0.436 0.000 1.308 74 H CB -0.586 28.607 29.762 -0.948 0.000 1.375 74 H HN -0.065 nan 8.280 nan 0.000 0.495 75 N N 0.170 118.804 118.700 -0.110 0.000 2.166 75 N HA -0.133 4.626 4.740 0.032 0.000 0.186 75 N C 1.974 177.475 175.510 -0.015 0.000 1.019 75 N CA 1.052 54.076 53.050 -0.044 0.000 0.856 75 N CB -0.477 38.042 38.487 0.054 0.000 0.993 75 N HN 0.331 nan 8.380 nan 0.000 0.426 76 L N 0.985 122.237 121.223 0.049 0.000 2.056 76 L HA 0.019 4.379 4.340 0.032 0.000 0.207 76 L C 2.192 179.101 176.870 0.065 0.000 1.078 76 L CA 1.394 56.290 54.840 0.092 0.000 0.749 76 L CB -0.704 41.485 42.059 0.217 0.000 0.901 76 L HN 0.165 nan 8.230 nan 0.000 0.433 77 M N -1.600 118.026 119.600 0.044 0.000 2.108 77 M HA -0.269 4.230 4.480 0.032 0.000 0.261 77 M C 2.072 178.451 176.300 0.132 0.000 1.066 77 M CA 1.888 57.249 55.300 0.102 0.000 1.107 77 M CB -0.053 32.516 32.600 -0.052 0.000 1.356 77 M HN 0.299 nan 8.290 nan 0.000 0.406 78 M N -0.007 119.588 119.600 -0.008 0.000 2.086 78 M HA -0.222 4.277 4.480 0.032 0.000 0.261 78 M C 2.163 178.552 176.300 0.149 0.000 1.067 78 M CA 1.636 56.990 55.300 0.091 0.000 1.116 78 M CB -1.824 30.735 32.600 -0.068 0.000 1.348 78 M HN 0.429 nan 8.290 nan 0.000 0.407 79 Q N 0.948 120.792 119.800 0.075 0.000 2.062 79 Q HA -0.189 4.170 4.340 0.032 0.000 0.209 79 Q C 2.027 178.057 176.000 0.050 0.000 0.996 79 Q CA 1.959 57.795 55.803 0.056 0.000 0.859 79 Q CB -0.518 28.235 28.738 0.025 0.000 0.920 79 Q HN 0.575 nan 8.270 nan 0.000 0.415 80 I N -0.152 120.429 120.570 0.018 0.000 2.142 80 I HA -0.281 3.909 4.170 0.032 0.000 0.240 80 I C 2.223 178.335 176.117 -0.009 0.000 1.078 80 I CA 1.105 62.349 61.300 -0.092 0.000 1.343 80 I CB -0.455 37.362 38.000 -0.305 0.000 1.046 80 I HN 0.082 nan 8.210 nan 0.000 0.405 81 F N 0.992 121.054 119.950 0.187 0.000 2.069 81 F HA -0.254 4.291 4.527 0.030 0.000 0.298 81 F C 2.786 178.630 175.800 0.073 0.000 1.113 81 F CA 1.901 60.003 58.000 0.170 0.000 1.214 81 F CB -1.398 37.761 39.000 0.265 0.000 0.978 81 F HN 0.003 nan 8.300 nan 0.000 0.474 82 T N -0.582 114.137 114.554 0.275 0.000 2.746 82 T HA -0.181 4.188 4.350 0.032 0.000 0.267 82 T C 2.261 177.011 174.700 0.083 0.000 1.039 82 T CA 1.726 63.915 62.100 0.149 0.000 1.142 82 T CB -0.621 68.323 68.868 0.126 0.000 0.866 82 T HN 0.396 nan 8.240 nan 0.000 0.444 83 S N 1.386 117.123 115.700 0.061 0.000 2.419 83 S HA -0.109 4.381 4.470 0.032 0.000 0.233 83 S C 1.771 176.378 174.600 0.012 0.000 1.016 83 S CA 0.669 58.881 58.200 0.021 0.000 0.974 83 S CB -0.303 62.893 63.200 -0.006 0.000 0.786 83 S HN 0.312 nan 8.310 nan 0.000 0.492 84 Q N 0.593 120.409 119.800 0.027 0.000 2.360 84 Q HA 0.330 4.690 4.340 0.032 0.000 0.202 84 Q C 1.448 177.464 176.000 0.026 0.000 0.915 84 Q CA 0.658 56.471 55.803 0.016 0.000 0.943 84 Q CB 0.094 28.835 28.738 0.005 0.000 1.064 84 Q HN 0.799 nan 8.270 nan 0.000 0.511 85 G N -0.170 108.650 108.800 0.032 0.000 2.176 85 G HA2 -0.228 3.752 3.960 0.032 0.000 0.232 85 G HA3 -0.228 3.752 3.960 0.032 0.000 0.232 85 G C 0.046 174.934 174.900 -0.020 0.000 0.986 85 G CA 0.098 45.202 45.100 0.005 0.000 0.643 85 G HN 0.203 nan 8.290 nan 0.000 0.522 86 V N 2.456 122.374 119.914 0.007 0.000 2.432 86 V HA 0.522 4.661 4.120 0.032 0.000 0.271 86 V C 0.112 176.086 176.094 -0.200 0.000 1.046 86 V CA -0.171 62.053 62.300 -0.126 0.000 0.945 86 V CB 1.511 33.294 31.823 -0.066 0.000 0.992 86 V HN 0.362 nan 8.190 nan 0.000 0.471 87 Q N 4.221 123.819 119.800 -0.335 0.000 2.340 87 Q HA 0.518 4.877 4.340 0.032 0.000 0.268 87 Q C -1.322 174.414 176.000 -0.439 0.000 1.031 87 Q CA -0.407 55.249 55.803 -0.245 0.000 0.804 87 Q CB 2.702 31.383 28.738 -0.095 0.000 1.286 87 Q HN 0.607 nan 8.270 nan 0.000 0.448 88 F N 1.467 121.387 119.950 -0.050 0.000 2.415 88 F HA 0.167 4.715 4.527 0.035 0.000 0.348 88 F C 1.252 177.064 175.800 0.019 0.000 1.119 88 F CA -0.522 57.453 58.000 -0.042 0.000 1.069 88 F CB 1.089 40.051 39.000 -0.063 0.000 1.124 88 F HN 0.440 nan 8.300 nan 0.000 0.472 89 D N 1.249 121.760 120.400 0.185 0.000 2.123 89 D HA -0.104 4.555 4.640 0.032 0.000 0.196 89 D C 0.181 176.599 176.300 0.196 0.000 0.992 89 D CA 1.661 55.770 54.000 0.182 0.000 0.833 89 D CB 0.240 41.178 40.800 0.231 0.000 0.954 89 D HN 0.571 nan 8.370 nan 0.000 0.455 90 E N -0.996 119.335 120.200 0.219 0.000 2.366 90 E HA 0.419 4.788 4.350 0.032 0.000 0.278 90 E C -1.389 175.304 176.600 0.154 0.000 0.923 90 E CA -0.613 55.899 56.400 0.186 0.000 0.761 90 E CB 3.331 33.163 29.700 0.219 0.000 1.231 90 E HN -0.305 nan 8.360 nan 0.000 0.443 91 V N 3.393 123.375 119.914 0.113 0.000 2.350 91 V HA 0.340 4.480 4.120 0.032 0.000 0.285 91 V C -0.468 175.657 176.094 0.051 0.000 1.014 91 V CA -0.565 61.771 62.300 0.061 0.000 0.831 91 V CB 0.733 32.610 31.823 0.089 0.000 1.000 91 V HN 0.454 nan 8.190 nan 0.000 0.433 92 L N 6.582 127.831 121.223 0.042 0.000 2.272 92 L HA 0.639 4.998 4.340 0.032 0.000 0.289 92 L C -0.579 176.284 176.870 -0.012 0.000 1.032 92 L CA -0.247 54.612 54.840 0.033 0.000 0.810 92 L CB 1.392 43.494 42.059 0.072 0.000 1.205 92 L HN 0.474 nan 8.230 nan 0.000 0.422 93 I N 2.804 123.341 120.570 -0.055 0.000 2.436 93 I HA 0.264 4.453 4.170 0.032 0.000 0.289 93 I C -0.415 175.631 176.117 -0.119 0.000 1.010 93 I CA -0.506 60.724 61.300 -0.117 0.000 1.098 93 I CB 2.285 40.146 38.000 -0.232 0.000 1.266 93 I HN 0.586 nan 8.210 nan 0.000 0.434 94 C N 8.897 128.137 119.300 -0.100 0.000 2.239 94 C HA 0.491 4.970 4.460 0.032 0.000 0.325 94 C C -1.300 173.575 174.990 -0.192 0.000 1.231 94 C CA -1.582 57.381 59.018 -0.092 0.000 1.652 94 C CB 0.409 28.158 27.740 0.015 0.000 2.284 94 C HN 0.635 nan 8.230 nan 0.000 0.499 95 P HA 0.093 nan 4.420 nan 0.000 0.255 95 P C -0.154 176.949 177.300 -0.328 0.000 1.248 95 P CA 0.473 63.332 63.100 -0.403 0.000 0.807 95 P CB -0.123 31.282 31.700 -0.490 0.000 1.150 96 H N -0.205 118.828 119.070 -0.061 0.000 2.551 96 H HA 0.275 4.852 4.556 0.035 0.000 0.358 96 H C 0.761 176.076 175.328 -0.022 0.000 1.151 96 H CA -0.609 55.415 56.048 -0.040 0.000 1.374 96 H CB 0.437 30.176 29.762 -0.038 0.000 1.473 96 H HN -0.091 nan 8.280 nan 0.000 0.574 97 L N 3.442 124.737 121.223 0.120 0.000 2.439 97 L HA 0.056 4.415 4.340 0.032 0.000 0.269 97 L C -1.198 175.700 176.870 0.047 0.000 1.179 97 L CA -1.635 53.243 54.840 0.063 0.000 0.828 97 L CB 0.676 42.763 42.059 0.046 0.000 1.106 97 L HN 0.578 nan 8.230 nan 0.000 0.467 98 P HA -0.206 nan 4.420 nan 0.000 0.216 98 P C 1.154 178.450 177.300 -0.007 0.000 1.153 98 P CA 1.422 64.521 63.100 -0.002 0.000 0.858 98 P CB 0.161 31.850 31.700 -0.019 0.000 0.789 99 A N -0.408 122.410 122.820 -0.003 0.000 2.125 99 A HA -0.191 4.148 4.320 0.032 0.000 0.219 99 A C 1.780 179.356 177.584 -0.013 0.000 1.156 99 A CA 1.678 53.711 52.037 -0.008 0.000 0.671 99 A CB -1.191 17.807 19.000 -0.003 0.000 0.794 99 A HN 0.101 nan 8.150 nan 0.000 0.459 100 D N -0.067 120.328 120.400 -0.009 0.000 2.178 100 D HA -0.066 4.593 4.640 0.032 0.000 0.202 100 D C 0.217 176.474 176.300 -0.071 0.000 0.974 100 D CA 0.891 54.870 54.000 -0.034 0.000 0.841 100 D CB -0.345 40.440 40.800 -0.025 0.000 0.953 100 D HN 0.632 nan 8.370 nan 0.000 0.478 101 E N 0.021 120.184 120.200 -0.061 0.000 2.252 101 E HA -0.202 4.167 4.350 0.032 0.000 0.218 101 E C 0.311 176.845 176.600 -0.111 0.000 1.253 101 E CA -0.034 56.325 56.400 -0.069 0.000 0.705 101 E CB -2.043 27.626 29.700 -0.052 0.000 1.172 101 E HN 0.491 nan 8.360 nan 0.000 0.369 102 C N -1.620 117.583 119.300 -0.163 0.000 2.560 102 C HA 0.300 4.779 4.460 0.032 0.000 0.334 102 C C 1.533 176.436 174.990 -0.144 0.000 1.404 102 C CA -0.275 58.586 59.018 -0.262 0.000 2.410 102 C CB 0.900 28.304 27.740 -0.560 0.000 2.268 102 C HN 0.305 nan 8.230 nan 0.000 0.673 103 D N -0.498 119.822 120.400 -0.132 0.000 2.350 103 D HA 0.055 4.714 4.640 0.032 0.000 0.213 103 D C 1.675 177.956 176.300 -0.032 0.000 1.031 103 D CA 0.814 54.774 54.000 -0.067 0.000 0.861 103 D CB -0.165 40.602 40.800 -0.055 0.000 0.926 103 D HN 0.850 nan 8.370 nan 0.000 0.520 104 C N -0.657 118.638 119.300 -0.008 0.000 3.183 104 C HA 0.383 4.862 4.460 0.032 0.000 0.285 104 C C 1.127 176.136 174.990 0.032 0.000 1.313 104 C CA -0.962 58.073 59.018 0.029 0.000 1.711 104 C CB -0.826 26.956 27.740 0.071 0.000 2.135 104 C HN -0.085 nan 8.230 nan 0.000 0.651 105 R N 2.826 123.342 120.500 0.027 0.000 2.401 105 R HA 0.216 4.575 4.340 0.032 0.000 0.299 105 R C -0.137 176.162 176.300 -0.002 0.000 1.064 105 R CA 0.096 56.209 56.100 0.021 0.000 1.000 105 R CB 0.464 30.775 30.300 0.019 0.000 0.973 105 R HN 0.476 nan 8.270 nan 0.000 0.438 106 K N 5.691 126.089 120.400 -0.003 0.000 2.524 106 K HA -0.014 4.325 4.320 0.032 0.000 0.279 106 K C -1.685 174.905 176.600 -0.016 0.000 0.993 106 K CA -0.835 55.444 56.287 -0.013 0.000 1.030 106 K CB 0.601 33.097 32.500 -0.007 0.000 0.891 106 K HN 0.514 nan 8.250 nan 0.000 0.488 107 P HA 0.065 nan 4.420 nan 0.000 0.261 107 P C -0.713 176.566 177.300 -0.035 0.000 1.352 107 P CA -0.001 63.082 63.100 -0.028 0.000 0.891 107 P CB 0.351 32.036 31.700 -0.026 0.000 1.383 108 K N -0.129 120.253 120.400 -0.030 0.000 2.440 108 K HA 0.076 4.415 4.320 0.032 0.000 0.270 108 K C 0.869 177.446 176.600 -0.039 0.000 0.980 108 K CA -0.103 56.165 56.287 -0.032 0.000 0.953 108 K CB 0.960 33.444 32.500 -0.027 0.000 0.925 108 K HN -0.203 nan 8.250 nan 0.000 0.497 109 V N 3.232 123.120 119.914 -0.042 0.000 3.621 109 V HA -0.059 4.080 4.120 0.032 0.000 0.285 109 V C 1.932 178.005 176.094 -0.036 0.000 1.346 109 V CA 0.647 62.914 62.300 -0.055 0.000 1.104 109 V CB -0.370 31.415 31.823 -0.062 0.000 0.913 109 V HN 0.696 nan 8.190 nan 0.000 0.432 110 K N 0.241 120.628 120.400 -0.021 0.000 2.020 110 K HA -0.203 4.137 4.320 0.032 0.000 0.212 110 K C 1.916 178.521 176.600 0.009 0.000 1.050 110 K CA 1.972 58.255 56.287 -0.007 0.000 0.929 110 K CB -0.274 32.223 32.500 -0.006 0.000 0.714 110 K HN 0.482 nan 8.250 nan 0.000 0.443 111 L N 0.567 121.798 121.223 0.013 0.000 2.187 111 L HA -0.163 4.196 4.340 0.032 0.000 0.213 111 L C 1.815 178.735 176.870 0.083 0.000 1.100 111 L CA 0.734 55.598 54.840 0.039 0.000 0.765 111 L CB -0.053 42.025 42.059 0.033 0.000 0.904 111 L HN -0.002 nan 8.230 nan 0.000 0.437 112 V N -1.597 118.351 119.914 0.057 0.000 3.319 112 V HA 0.052 4.191 4.120 0.032 0.000 0.317 112 V C 1.774 177.952 176.094 0.140 0.000 1.411 112 V CA 0.014 62.398 62.300 0.139 0.000 1.112 112 V CB 0.284 32.024 31.823 -0.139 0.000 1.031 112 V HN 0.239 nan 8.190 nan 0.000 0.448 113 E N 1.381 121.615 120.200 0.055 0.000 2.097 113 E HA -0.279 4.091 4.350 0.032 0.000 0.196 113 E C 2.237 178.838 176.600 0.002 0.000 1.000 113 E CA 1.522 57.932 56.400 0.016 0.000 0.804 113 E CB -0.142 29.557 29.700 -0.002 0.000 0.740 113 E HN 0.623 nan 8.360 nan 0.000 0.454 114 R N 0.229 120.704 120.500 -0.043 0.000 2.103 114 R HA -0.208 4.151 4.340 0.032 0.000 0.242 114 R C 2.091 178.268 176.300 -0.205 0.000 1.142 114 R CA 1.693 57.692 56.100 -0.169 0.000 0.960 114 R CB -0.454 29.665 30.300 -0.302 0.000 0.858 114 R HN 0.226 nan 8.270 nan 0.000 0.439 115 Y N 0.706 120.986 120.300 -0.032 0.000 2.439 115 Y HA 0.045 4.614 4.550 0.031 0.000 0.292 115 Y C 1.252 177.145 175.900 -0.011 0.000 1.130 115 Y CA 0.235 58.318 58.100 -0.029 0.000 1.254 115 Y CB 0.029 38.469 38.460 -0.033 0.000 1.000 115 Y HN -0.005 nan 8.280 nan 0.000 0.554 122 D N 4.513 125.017 120.400 0.173 0.000 2.383 122 D HA 0.230 4.890 4.640 0.032 0.000 0.245 122 D C 0.797 177.164 176.300 0.112 0.000 1.263 122 D CA 0.234 54.294 54.000 0.100 0.000 0.936 122 D CB 0.687 41.514 40.800 0.045 0.000 1.053 122 D HN 0.668 nan 8.370 nan 0.000 0.507 123 R N 2.648 123.202 120.500 0.090 0.000 2.115 123 R HA -0.089 4.270 4.340 0.032 0.000 0.230 123 R C 1.862 178.164 176.300 0.002 0.000 1.111 123 R CA 1.204 57.342 56.100 0.063 0.000 0.976 123 R CB -0.081 30.245 30.300 0.043 0.000 0.870 123 R HN 0.442 nan 8.270 nan 0.000 0.445 124 A N 1.241 124.063 122.820 0.003 0.000 2.067 124 A HA -0.090 4.249 4.320 0.032 0.000 0.219 124 A C 1.264 178.823 177.584 -0.042 0.000 1.158 124 A CA 1.129 53.153 52.037 -0.022 0.000 0.661 124 A CB -0.026 18.977 19.000 0.004 0.000 0.801 124 A HN 0.264 nan 8.150 nan 0.000 0.452 125 N N -0.498 118.206 118.700 0.007 0.000 2.238 125 N HA 0.141 4.900 4.740 0.032 0.000 0.235 125 N C -0.755 174.891 175.510 0.226 0.000 1.209 125 N CA 0.095 53.210 53.050 0.109 0.000 0.879 125 N CB 0.882 39.441 38.487 0.120 0.000 1.136 125 N HN 0.175 nan 8.380 nan 0.000 0.517 126 S N 0.180 115.912 115.700 0.053 0.000 2.549 126 S HA 0.620 5.109 4.470 0.032 0.000 0.297 126 S C -0.970 173.614 174.600 -0.026 0.000 1.115 126 S CA -0.309 58.027 58.200 0.227 0.000 1.059 126 S CB 1.262 64.661 63.200 0.333 0.000 1.046 126 S HN 0.123 nan 8.310 nan 0.000 0.506 127 Y N -0.167 120.297 120.300 0.272 0.000 2.534 127 Y HA 0.460 5.029 4.550 0.032 0.000 0.345 127 Y C -0.460 175.600 175.900 0.267 0.000 1.031 127 Y CA -1.146 57.073 58.100 0.197 0.000 1.022 127 Y CB 1.272 39.791 38.460 0.098 0.000 1.292 127 Y HN 0.287 nan 8.280 nan 0.000 0.459 128 V N 4.551 124.665 119.914 0.333 0.000 2.432 128 V HA 0.348 4.487 4.120 0.032 0.000 0.275 128 V C -0.193 176.023 176.094 0.204 0.000 1.043 128 V CA -0.467 61.991 62.300 0.262 0.000 0.925 128 V CB 0.927 32.831 31.823 0.135 0.000 0.985 128 V HN 0.527 nan 8.190 nan 0.000 0.466 129 I N 4.579 125.250 120.570 0.168 0.000 2.382 129 I HA 0.764 4.953 4.170 0.032 0.000 0.286 129 I C 0.560 176.719 176.117 0.071 0.000 1.002 129 I CA 0.039 61.387 61.300 0.080 0.000 1.135 129 I CB 1.600 39.614 38.000 0.023 0.000 1.288 129 I HN 0.770 nan 8.210 nan 0.000 0.448 130 G N 3.928 112.765 108.800 0.062 0.000 2.649 130 G HA2 0.258 4.238 3.960 0.032 0.000 0.290 130 G HA3 0.258 4.238 3.960 0.032 0.000 0.290 130 G C -0.468 174.490 174.900 0.096 0.000 1.426 130 G CA -0.429 44.712 45.100 0.069 0.000 0.794 130 G HN 0.581 nan 8.290 nan 0.000 0.483 131 D N -1.060 119.408 120.400 0.112 0.000 2.349 131 D HA 0.081 4.740 4.640 0.032 0.000 0.214 131 D C 0.628 176.973 176.300 0.076 0.000 1.063 131 D CA 0.067 54.148 54.000 0.135 0.000 0.847 131 D CB 0.808 41.730 40.800 0.204 0.000 0.933 131 D HN 0.242 nan 8.370 nan 0.000 0.513 132 R N -0.301 120.233 120.500 0.056 0.000 2.778 132 R HA 0.612 4.971 4.340 0.032 0.000 0.277 132 R C 0.825 177.137 176.300 0.020 0.000 0.977 132 R CA -0.308 55.812 56.100 0.033 0.000 0.950 132 R CB 1.736 32.050 30.300 0.023 0.000 1.165 132 R HN -0.074 nan 8.270 nan 0.000 0.474 133 A N 0.714 123.540 122.820 0.010 0.000 1.986 133 A HA -0.209 4.130 4.320 0.032 0.000 0.220 133 A C 1.892 179.477 177.584 0.001 0.000 1.171 133 A CA 2.395 54.434 52.037 0.004 0.000 0.640 133 A CB -0.905 18.094 19.000 -0.002 0.000 0.811 133 A HN 0.904 nan 8.150 nan 0.000 0.451 134 T N -2.182 112.371 114.554 -0.002 0.000 2.915 134 T HA -0.123 4.246 4.350 0.032 0.000 0.269 134 T C 1.289 175.989 174.700 0.000 0.000 1.071 134 T CA 1.304 63.400 62.100 -0.006 0.000 1.132 134 T CB -0.377 68.484 68.868 -0.012 0.000 0.878 134 T HN 0.468 nan 8.240 nan 0.000 0.479 135 D N 1.521 121.929 120.400 0.012 0.000 2.117 135 D HA -0.012 4.648 4.640 0.032 0.000 0.198 135 D C 2.143 178.455 176.300 0.020 0.000 0.982 135 D CA 0.734 54.748 54.000 0.022 0.000 0.828 135 D CB -0.091 40.734 40.800 0.041 0.000 0.967 135 D HN 0.321 nan 8.370 nan 0.000 0.464 136 I N 1.020 121.602 120.570 0.019 0.000 2.226 136 I HA -0.215 3.974 4.170 0.032 0.000 0.245 136 I C 2.476 178.595 176.117 0.003 0.000 1.100 136 I CA 0.983 62.294 61.300 0.017 0.000 1.374 136 I CB -1.040 36.969 38.000 0.016 0.000 1.057 136 I HN -0.011 nan 8.210 nan 0.000 0.413 137 Q N 1.140 120.937 119.800 -0.004 0.000 2.124 137 Q HA -0.199 4.160 4.340 0.032 0.000 0.202 137 Q C 2.138 178.124 176.000 -0.024 0.000 0.977 137 Q CA 1.432 57.227 55.803 -0.013 0.000 0.850 137 Q CB -0.523 28.206 28.738 -0.015 0.000 0.901 137 Q HN 0.418 nan 8.270 nan 0.000 0.429 138 L N 0.131 121.338 121.223 -0.027 0.000 2.042 138 L HA -0.125 4.234 4.340 0.032 0.000 0.210 138 L C 2.055 178.885 176.870 -0.066 0.000 1.076 138 L CA 2.378 57.188 54.840 -0.050 0.000 0.749 138 L CB -1.169 40.859 42.059 -0.051 0.000 0.893 138 L HN 0.236 nan 8.230 nan 0.000 0.432 139 A N -0.737 122.059 122.820 -0.039 0.000 1.883 139 A HA -0.307 4.032 4.320 0.032 0.000 0.217 139 A C 2.346 179.905 177.584 -0.041 0.000 1.186 139 A CA 1.980 53.996 52.037 -0.035 0.000 0.624 139 A CB -0.850 18.156 19.000 0.009 0.000 0.822 139 A HN 0.663 nan 8.150 nan 0.000 0.444 140 E N -0.126 120.057 120.200 -0.029 0.000 2.051 140 E HA -0.243 4.126 4.350 0.032 0.000 0.192 140 E C 1.652 178.231 176.600 -0.036 0.000 0.991 140 E CA 1.452 57.836 56.400 -0.027 0.000 0.799 140 E CB -0.179 29.510 29.700 -0.019 0.000 0.748 140 E HN 0.584 nan 8.360 nan 0.000 0.449 141 N N 0.141 118.815 118.700 -0.043 0.000 2.223 141 N HA -0.145 4.614 4.740 0.032 0.000 0.185 141 N C 1.610 177.083 175.510 -0.061 0.000 1.016 141 N CA 1.302 54.323 53.050 -0.048 0.000 0.863 141 N CB -0.164 38.293 38.487 -0.049 0.000 0.983 141 N HN 0.343 nan 8.380 nan 0.000 0.429 142 M N -0.946 118.603 119.600 -0.085 0.000 2.558 142 M HA 0.155 4.654 4.480 0.032 0.000 0.255 142 M C 0.795 177.054 176.300 -0.068 0.000 1.113 142 M CA 0.414 55.650 55.300 -0.106 0.000 1.097 142 M CB 0.250 32.731 32.600 -0.199 0.000 1.426 142 M HN 0.182 nan 8.290 nan 0.000 0.488 143 G N 2.852 111.621 108.800 -0.051 0.000 2.198 143 G HA2 -0.231 3.749 3.960 0.032 0.000 0.257 143 G HA3 -0.231 3.749 3.960 0.032 0.000 0.257 143 G C -0.013 174.866 174.900 -0.034 0.000 1.042 143 G CA 0.569 45.649 45.100 -0.034 0.000 0.791 143 G HN 0.623 nan 8.290 nan 0.000 0.502 144 I N -4.422 116.120 120.570 -0.046 0.000 3.445 144 I HA 0.672 4.861 4.170 0.032 0.000 0.303 144 I C -0.028 176.040 176.117 -0.082 0.000 1.129 144 I CA -1.811 59.453 61.300 -0.059 0.000 0.989 144 I CB 1.221 39.209 38.000 -0.020 0.000 1.314 144 I HN -0.088 nan 8.210 nan 0.000 0.488 145 N N 0.942 119.534 118.700 -0.180 0.000 2.503 145 N HA 0.412 5.172 4.740 0.032 0.000 0.267 145 N C -0.375 175.151 175.510 0.026 0.000 1.214 145 N CA -0.072 52.881 53.050 -0.161 0.000 0.959 145 N CB 1.335 39.517 38.487 -0.509 0.000 1.142 145 N HN 0.888 nan 8.380 nan 0.000 0.455 146 G N 0.470 109.330 108.800 0.100 0.000 2.530 146 G HA2 0.611 4.590 3.960 0.032 0.000 0.316 146 G HA3 0.611 4.590 3.960 0.032 0.000 0.316 146 G C -0.828 174.166 174.900 0.157 0.000 1.298 146 G CA -0.511 44.668 45.100 0.131 0.000 0.948 146 G HN 0.360 nan 8.290 nan 0.000 0.486 147 L N 1.706 123.014 121.223 0.142 0.000 2.325 147 L HA 0.483 4.842 4.340 0.032 0.000 0.281 147 L C 0.265 177.147 176.870 0.020 0.000 1.004 147 L CA -1.051 53.823 54.840 0.057 0.000 0.823 147 L CB 2.128 44.181 42.059 -0.011 0.000 1.236 147 L HN 0.446 nan 8.230 nan 0.000 0.415 148 R N 3.071 123.569 120.500 -0.002 0.000 2.308 148 R HA 0.115 4.474 4.340 0.032 0.000 0.325 148 R C -0.834 175.438 176.300 -0.047 0.000 1.161 148 R CA -0.331 55.766 56.100 -0.006 0.000 1.022 148 R CB -0.255 30.038 30.300 -0.012 0.000 1.091 148 R HN 0.393 nan 8.270 nan 0.000 0.497 149 Y N 3.233 123.444 120.300 -0.149 0.000 2.620 149 Y HA 0.122 4.692 4.550 0.033 0.000 0.330 149 Y C -0.446 175.368 175.900 -0.143 0.000 1.186 149 Y CA 0.677 58.639 58.100 -0.231 0.000 1.467 149 Y CB 0.554 38.831 38.460 -0.306 0.000 1.262 149 Y HN 0.578 nan 8.280 nan 0.000 0.550 150 D N 6.388 126.249 120.400 -0.898 0.000 2.855 150 D HA 0.145 4.804 4.640 0.032 0.000 0.241 150 D C 0.499 176.297 176.300 -0.837 0.000 1.277 150 D CA -0.564 53.060 54.000 -0.626 0.000 0.918 150 D CB 1.424 42.044 40.800 -0.301 0.000 1.462 150 D HN 0.850 nan 8.370 nan 0.000 0.559 151 R N 2.326 122.480 120.500 -0.576 0.000 2.127 151 R HA -0.186 4.173 4.340 0.032 0.000 0.238 151 R C 0.736 176.927 176.300 -0.182 0.000 1.134 151 R CA 1.745 57.672 56.100 -0.289 0.000 0.975 151 R CB 0.408 30.720 30.300 0.020 0.000 0.865 151 R HN 0.320 nan 8.270 nan 0.000 0.447 152 E N -1.366 118.737 120.200 -0.161 0.000 2.166 152 E HA -0.033 4.336 4.350 0.032 0.000 0.192 152 E C 1.651 178.182 176.600 -0.116 0.000 0.967 152 E CA 1.664 58.005 56.400 -0.099 0.000 0.840 152 E CB 0.434 30.096 29.700 -0.063 0.000 0.795 152 E HN 0.503 nan 8.360 nan 0.000 0.470 153 T N -2.490 111.969 114.554 -0.159 0.000 2.985 153 T HA 0.253 4.622 4.350 0.032 0.000 0.254 153 T C 0.217 174.823 174.700 -0.156 0.000 1.021 153 T CA -0.283 61.740 62.100 -0.128 0.000 0.957 153 T CB 0.416 69.223 68.868 -0.101 0.000 1.047 153 T HN -0.008 nan 8.240 nan 0.000 0.511 154 L N 3.299 124.372 121.223 -0.250 0.000 2.422 154 L HA 0.489 4.848 4.340 0.032 0.000 0.263 154 L C -1.185 175.433 176.870 -0.421 0.000 1.372 154 L CA -0.576 54.110 54.840 -0.258 0.000 0.857 154 L CB 0.824 42.758 42.059 -0.210 0.000 1.024 154 L HN 0.384 nan 8.230 nan 0.000 0.507 155 N N -0.520 117.987 118.700 -0.322 0.000 2.671 155 N HA 0.349 5.109 4.740 0.032 0.000 0.303 155 N C 0.773 176.235 175.510 -0.079 0.000 1.277 155 N CA -0.506 52.348 53.050 -0.327 0.000 0.933 155 N CB 0.094 38.489 38.487 -0.154 0.000 1.190 155 N HN 0.308 nan 8.380 nan 0.000 0.600 156 W N -0.775 120.672 121.300 0.245 0.000 2.335 156 W HA 0.029 4.708 4.660 0.031 0.000 0.311 156 W C -0.800 175.765 176.519 0.076 0.000 1.213 156 W CA 1.121 58.574 57.345 0.179 0.000 1.274 156 W CB -1.325 28.245 29.460 0.184 0.000 1.148 156 W HN 0.509 nan 8.180 nan 0.000 0.498 157 P HA -0.222 nan 4.420 nan 0.000 0.216 157 P C 1.535 178.890 177.300 0.092 0.000 1.150 157 P CA 1.985 65.180 63.100 0.157 0.000 0.837 157 P CB -0.233 31.536 31.700 0.116 0.000 0.786 158 M N -1.689 117.941 119.600 0.050 0.000 2.086 158 M HA -0.131 4.368 4.480 0.032 0.000 0.261 158 M C 2.099 178.391 176.300 -0.013 0.000 1.067 158 M CA 1.818 57.118 55.300 0.000 0.000 1.116 158 M CB -0.828 31.745 32.600 -0.044 0.000 1.348 158 M HN -0.111 nan 8.290 nan 0.000 0.407 159 I N -0.136 120.421 120.570 -0.021 0.000 2.226 159 I HA -0.192 3.997 4.170 0.032 0.000 0.245 159 I C 2.606 178.716 176.117 -0.012 0.000 1.100 159 I CA 1.397 62.661 61.300 -0.060 0.000 1.374 159 I CB -0.955 36.976 38.000 -0.115 0.000 1.057 159 I HN 0.377 nan 8.210 nan 0.000 0.413 160 G N 0.187 109.040 108.800 0.088 0.000 2.418 160 G HA2 -0.286 3.693 3.960 0.032 0.000 0.217 160 G HA3 -0.286 3.693 3.960 0.032 0.000 0.217 160 G C 1.547 176.470 174.900 0.039 0.000 1.158 160 G CA 0.844 45.989 45.100 0.076 0.000 0.771 160 G HN 0.459 nan 8.290 nan 0.000 0.545 161 E N -0.058 120.164 120.200 0.036 0.000 2.031 161 E HA -0.218 4.151 4.350 0.032 0.000 0.193 161 E C 2.397 179.007 176.600 0.016 0.000 0.994 161 E CA 1.302 57.718 56.400 0.027 0.000 0.800 161 E CB -0.279 29.436 29.700 0.025 0.000 0.752 161 E HN 0.586 nan 8.360 nan 0.000 0.447 162 Q N -0.112 119.684 119.800 -0.007 0.000 2.061 162 Q HA -0.186 4.173 4.340 0.032 0.000 0.204 162 Q C 1.932 177.928 176.000 -0.006 0.000 0.984 162 Q CA 1.343 57.137 55.803 -0.015 0.000 0.846 162 Q CB 0.033 28.741 28.738 -0.049 0.000 0.902 162 Q HN 0.267 nan 8.270 nan 0.000 0.421 163 L N 0.736 121.930 121.223 -0.049 0.000 2.599 163 L HA 0.073 4.432 4.340 0.032 0.000 0.230 163 L C 1.064 178.026 176.870 0.154 0.000 1.141 163 L CA 0.790 55.620 54.840 -0.016 0.000 0.877 163 L CB -0.202 41.679 42.059 -0.298 0.000 1.009 163 L HN 0.318 nan 8.230 nan 0.000 0.447 164 T N 0.000 114.615 114.554 0.102 0.000 3.816 164 T HA 0.000 4.369 4.350 0.032 0.000 0.228 164 T CA 0.000 62.168 62.100 0.114 0.000 1.349 164 T CB 0.000 68.926 68.868 0.096 0.000 0.612 164 T HN 0.000 nan 8.240 nan 0.000 0.658