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 1be4_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANSERTFIAI KPDGVQRGLM GEIIKRFEQK GFRLVAMKFM RASEDLLKEH DATA SEQUENCE YIDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVESAEKEIA LWFRPEELVN YKSCAQNWIY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 N N 0.994 119.635 118.700 -0.098 0.000 2.515 3 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 3 N C 1.543 176.975 175.510 -0.131 0.000 1.109 3 N CA 1.340 54.266 53.050 -0.207 0.000 0.903 3 N CB 0.036 38.150 38.487 -0.621 0.000 0.969 3 N HN 0.607 nan 8.380 nan 0.000 0.450 4 S N -1.020 114.631 115.700 -0.082 0.000 2.575 4 S HA 0.065 4.535 4.470 -0.000 0.000 0.215 4 S C 0.583 175.172 174.600 -0.019 0.000 0.966 4 S CA -0.466 57.703 58.200 -0.053 0.000 0.911 4 S CB 0.011 63.178 63.200 -0.055 0.000 0.780 4 S HN 0.241 nan 8.310 nan 0.000 0.514 5 E N 1.401 121.602 120.200 0.002 0.000 2.442 5 E HA 0.158 4.508 4.350 -0.000 0.000 0.262 5 E C -0.447 176.154 176.600 0.001 0.000 1.004 5 E CA 0.193 56.600 56.400 0.011 0.000 0.928 5 E CB 0.412 30.131 29.700 0.032 0.000 0.937 5 E HN 0.329 nan 8.360 nan 0.000 0.446 6 R N 1.601 122.100 120.500 -0.002 0.000 2.686 6 R HA 0.382 4.722 4.340 -0.000 0.000 0.283 6 R C -1.058 175.252 176.300 0.016 0.000 0.978 6 R CA -0.505 55.591 56.100 -0.006 0.000 0.897 6 R CB 2.391 32.678 30.300 -0.022 0.000 1.192 6 R HN 0.414 nan 8.270 nan 0.000 0.457 7 T N 1.540 116.113 114.554 0.032 0.000 2.907 7 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 7 T C -1.568 173.231 174.700 0.164 0.000 1.043 7 T CA -0.530 61.620 62.100 0.084 0.000 1.003 7 T CB 0.677 69.570 68.868 0.042 0.000 1.084 7 T HN 0.313 nan 8.240 nan 0.000 0.483 8 F N 5.883 125.843 119.950 0.016 0.000 2.404 8 F HA 0.616 5.143 4.527 -0.000 0.000 0.358 8 F C -1.015 174.809 175.800 0.039 0.000 1.120 8 F CA -1.832 56.178 58.000 0.016 0.000 1.144 8 F CB 0.220 39.242 39.000 0.036 0.000 1.133 8 F HN 0.278 nan 8.300 nan 0.000 0.495 9 I N 6.350 126.649 120.570 -0.451 0.000 2.410 9 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 9 I C -0.220 175.498 176.117 -0.665 0.000 1.009 9 I CA -1.002 60.003 61.300 -0.492 0.000 1.111 9 I CB 0.853 38.676 38.000 -0.294 0.000 1.262 9 I HN 0.684 nan 8.210 nan 0.000 0.443 10 A N 7.811 130.201 122.820 -0.718 0.000 2.260 10 A HA 0.712 5.032 4.320 -0.000 0.000 0.314 10 A C -0.136 177.336 177.584 -0.186 0.000 1.257 10 A CA -0.470 51.251 52.037 -0.528 0.000 0.871 10 A CB 0.359 18.932 19.000 -0.713 0.000 1.166 10 A HN 0.639 nan 8.150 nan 0.000 0.522 11 I N 3.979 124.499 120.570 -0.083 0.000 2.308 11 I HA 0.085 4.255 4.170 -0.000 0.000 0.293 11 I C 0.506 176.621 176.117 -0.004 0.000 1.078 11 I CA -0.139 61.160 61.300 -0.001 0.000 1.292 11 I CB 0.620 38.644 38.000 0.041 0.000 1.423 11 I HN 0.654 nan 8.210 nan 0.000 0.493 12 K N 7.864 128.268 120.400 0.007 0.000 2.187 12 K HA 0.112 4.432 4.320 -0.000 0.000 0.247 12 K C -1.365 175.215 176.600 -0.033 0.000 1.019 12 K CA -1.238 55.032 56.287 -0.029 0.000 0.893 12 K CB 0.017 32.530 32.500 0.022 0.000 1.025 12 K HN 0.250 nan 8.250 nan 0.000 0.500 13 P HA -0.262 nan 4.420 nan 0.000 0.219 13 P C 0.325 177.651 177.300 0.043 0.000 1.153 13 P CA 1.683 64.732 63.100 -0.084 0.000 0.865 13 P CB 0.031 31.607 31.700 -0.207 0.000 0.788 14 D N -0.882 119.588 120.400 0.116 0.000 2.162 14 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 14 D C 2.390 178.735 176.300 0.073 0.000 0.967 14 D CA 1.335 55.412 54.000 0.129 0.000 0.840 14 D CB -1.495 39.415 40.800 0.183 0.000 0.972 14 D HN 0.186 nan 8.370 nan 0.000 0.482 15 G N 1.687 110.530 108.800 0.072 0.000 2.491 15 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 15 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 15 G C 1.843 176.756 174.900 0.023 0.000 1.180 15 G CA 1.900 47.021 45.100 0.035 0.000 0.774 15 G HN 0.287 nan 8.290 nan 0.000 0.562 16 V N 0.445 120.394 119.914 0.058 0.000 2.216 16 V HA -0.215 3.905 4.120 -0.000 0.000 0.243 16 V C 2.897 179.030 176.094 0.066 0.000 1.044 16 V CA 2.025 64.381 62.300 0.093 0.000 0.995 16 V CB -0.874 31.053 31.823 0.173 0.000 0.633 16 V HN 0.287 nan 8.190 nan 0.000 0.446 17 Q N 0.406 120.245 119.800 0.064 0.000 2.135 17 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 17 Q C 2.360 178.374 176.000 0.024 0.000 0.981 17 Q CA 1.626 57.458 55.803 0.048 0.000 0.856 17 Q CB -0.458 28.312 28.738 0.054 0.000 0.902 17 Q HN 0.677 nan 8.270 nan 0.000 0.425 18 R N -0.489 120.020 120.500 0.015 0.000 2.241 18 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 18 R C 1.413 177.685 176.300 -0.048 0.000 1.101 18 R CA 0.767 56.858 56.100 -0.015 0.000 0.995 18 R CB -0.219 30.075 30.300 -0.010 0.000 0.870 18 R HN 0.374 nan 8.270 nan 0.000 0.463 19 G N 0.601 109.376 108.800 -0.041 0.000 2.132 19 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.234 19 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.234 19 G C 0.314 175.147 174.900 -0.112 0.000 0.989 19 G CA -0.138 44.926 45.100 -0.061 0.000 0.676 19 G HN 0.288 nan 8.290 nan 0.000 0.522 20 L N -0.120 121.014 121.223 -0.148 0.000 2.848 20 L HA 0.403 4.743 4.340 -0.000 0.000 0.240 20 L C 2.463 179.274 176.870 -0.098 0.000 1.232 20 L CA -0.316 54.384 54.840 -0.233 0.000 1.031 20 L CB -0.191 41.677 42.059 -0.319 0.000 1.338 20 L HN 0.308 nan 8.230 nan 0.000 0.509 21 M N -0.193 119.383 119.600 -0.041 0.000 2.098 21 M HA -0.046 4.434 4.480 -0.000 0.000 0.262 21 M C 2.230 178.556 176.300 0.044 0.000 1.072 21 M CA 2.011 57.320 55.300 0.015 0.000 1.133 21 M CB -0.329 32.282 32.600 0.018 0.000 1.344 21 M HN 0.455 nan 8.290 nan 0.000 0.414 22 G N -0.691 108.124 108.800 0.026 0.000 2.394 22 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 22 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 22 G C 1.344 176.292 174.900 0.079 0.000 1.165 22 G CA 0.443 45.579 45.100 0.059 0.000 0.784 22 G HN 0.268 nan 8.290 nan 0.000 0.535 23 E N 0.850 121.073 120.200 0.038 0.000 2.065 23 E HA -0.131 4.219 4.350 -0.000 0.000 0.201 23 E C 2.524 179.196 176.600 0.119 0.000 1.016 23 E CA 0.787 57.221 56.400 0.058 0.000 0.818 23 E CB -0.457 29.210 29.700 -0.056 0.000 0.749 23 E HN 0.487 nan 8.360 nan 0.000 0.453 24 I N -0.029 120.606 120.570 0.109 0.000 2.142 24 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 24 I C 2.480 178.760 176.117 0.271 0.000 1.078 24 I CA 0.830 62.248 61.300 0.198 0.000 1.343 24 I CB -0.268 37.828 38.000 0.161 0.000 1.046 24 I HN 0.101 nan 8.210 nan 0.000 0.405 25 I N 0.996 121.710 120.570 0.240 0.000 2.145 25 I HA -0.388 3.782 4.170 -0.000 0.000 0.244 25 I C 2.554 178.851 176.117 0.299 0.000 1.075 25 I CA 1.733 63.234 61.300 0.335 0.000 1.332 25 I CB -0.344 37.844 38.000 0.315 0.000 1.033 25 I HN 0.204 nan 8.210 nan 0.000 0.410 26 K N 0.891 121.416 120.400 0.209 0.000 2.360 26 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 26 K C 2.117 178.780 176.600 0.104 0.000 1.046 26 K CA 1.081 57.465 56.287 0.160 0.000 0.945 26 K CB 0.010 32.580 32.500 0.118 0.000 0.750 26 K HN 0.242 nan 8.250 nan 0.000 0.464 27 R N -0.760 119.799 120.500 0.099 0.000 2.115 27 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 27 R C 1.823 178.031 176.300 -0.152 0.000 1.100 27 R CA 1.291 57.367 56.100 -0.040 0.000 0.980 27 R CB -0.160 30.078 30.300 -0.103 0.000 0.875 27 R HN 0.186 nan 8.270 nan 0.000 0.445 28 F N 1.063 120.840 119.950 -0.290 0.000 2.206 28 F HA -0.072 4.455 4.527 0.000 0.000 0.298 28 F C 2.175 177.786 175.800 -0.315 0.000 1.090 28 F CA 1.153 58.836 58.000 -0.528 0.000 1.323 28 F CB -0.151 37.894 39.000 -1.592 0.000 1.028 28 F HN 0.007 nan 8.300 nan 0.000 0.492 29 E N 0.282 120.532 120.200 0.084 0.000 2.017 29 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 29 E C 2.188 178.853 176.600 0.109 0.000 0.997 29 E CA 1.554 58.099 56.400 0.242 0.000 0.804 29 E CB -0.520 29.354 29.700 0.291 0.000 0.757 29 E HN 0.562 nan 8.360 nan 0.000 0.448 30 Q N 0.879 120.705 119.800 0.043 0.000 2.364 30 Q HA -0.153 4.187 4.340 -0.000 0.000 0.209 30 Q C 1.839 177.787 176.000 -0.086 0.000 0.977 30 Q CA 1.067 56.864 55.803 -0.010 0.000 0.885 30 Q CB -0.061 28.664 28.738 -0.023 0.000 0.941 30 Q HN -0.095 nan 8.270 nan 0.000 0.464 31 K N 0.785 121.091 120.400 -0.158 0.000 2.365 31 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 31 K C 1.073 177.444 176.600 -0.382 0.000 1.045 31 K CA 1.127 57.237 56.287 -0.295 0.000 0.962 31 K CB -0.262 31.979 32.500 -0.433 0.000 0.759 31 K HN 0.506 nan 8.250 nan 0.000 0.469 32 G N -1.059 107.601 108.800 -0.234 0.000 2.184 32 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.206 32 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.206 32 G C 0.014 174.944 174.900 0.051 0.000 0.995 32 G CA -0.175 44.844 45.100 -0.134 0.000 0.651 32 G HN 0.116 nan 8.290 nan 0.000 0.511 33 F N 1.068 121.122 119.950 0.174 0.000 2.390 33 F HA 0.747 5.274 4.527 -0.000 0.000 0.307 33 F C 1.200 177.326 175.800 0.544 0.000 1.227 33 F CA -0.527 57.672 58.000 0.332 0.000 1.179 33 F CB 0.709 39.910 39.000 0.336 0.000 1.280 33 F HN 0.382 nan 8.300 nan 0.000 0.548 34 R N 1.110 122.082 120.500 0.787 0.000 2.561 34 R HA 0.557 4.897 4.340 -0.000 0.000 0.297 34 R C -1.860 174.572 176.300 0.220 0.000 0.969 34 R CA -0.745 55.657 56.100 0.502 0.000 0.879 34 R CB 1.236 31.656 30.300 0.200 0.000 1.178 34 R HN 0.668 nan 8.270 nan 0.000 0.445 35 L N 5.058 126.156 121.223 -0.208 0.000 2.313 35 L HA 0.166 4.506 4.340 -0.000 0.000 0.282 35 L C 0.092 176.837 176.870 -0.209 0.000 1.092 35 L CA -0.082 54.250 54.840 -0.846 0.000 0.831 35 L CB 1.569 43.048 42.059 -0.966 0.000 1.159 35 L HN 0.830 nan 8.230 nan 0.000 0.442 36 V N 5.372 125.129 119.914 -0.261 0.000 2.391 36 V HA 0.202 4.322 4.120 -0.000 0.000 0.237 36 V C 0.912 176.922 176.094 -0.140 0.000 1.046 36 V CA 1.056 63.324 62.300 -0.053 0.000 1.053 36 V CB 0.349 32.107 31.823 -0.108 0.000 0.704 36 V HN 0.855 nan 8.190 nan 0.000 0.475 37 A N -0.030 122.637 122.820 -0.255 0.000 2.322 37 A HA 0.894 5.214 4.320 -0.000 0.000 0.327 37 A C -0.649 176.919 177.584 -0.027 0.000 1.134 37 A CA -0.476 51.467 52.037 -0.157 0.000 0.831 37 A CB 1.682 20.451 19.000 -0.386 0.000 1.288 37 A HN 0.378 nan 8.150 nan 0.000 0.472 38 M N 1.490 121.218 119.600 0.214 0.000 2.429 38 M HA 0.293 4.773 4.480 -0.000 0.000 0.221 38 M C -2.079 174.321 176.300 0.166 0.000 0.942 38 M CA -0.128 55.289 55.300 0.196 0.000 0.805 38 M CB 1.025 33.627 32.600 0.002 0.000 2.336 38 M HN 0.868 nan 8.290 nan 0.000 0.447 39 K N 3.349 123.846 120.400 0.161 0.000 2.523 39 K HA 0.488 4.808 4.320 -0.000 0.000 0.257 39 K C -1.763 174.926 176.600 0.149 0.000 0.932 39 K CA -0.851 55.506 56.287 0.116 0.000 0.812 39 K CB 2.109 34.628 32.500 0.032 0.000 1.326 39 K HN 0.441 nan 8.250 nan 0.000 0.433 40 F N 5.287 125.241 119.950 0.006 0.000 2.466 40 F HA 0.262 4.789 4.527 -0.000 0.000 0.363 40 F C -0.185 175.615 175.800 0.001 0.000 1.109 40 F CA 0.037 58.041 58.000 0.007 0.000 1.161 40 F CB 0.269 39.272 39.000 0.004 0.000 1.117 40 F HN 0.680 nan 8.300 nan 0.000 0.539 41 M N 4.781 124.112 119.600 -0.447 0.000 2.907 41 M HA 0.557 5.037 4.480 -0.000 0.000 0.282 41 M C -0.979 175.072 176.300 -0.415 0.000 1.259 41 M CA -1.188 53.893 55.300 -0.365 0.000 0.753 41 M CB 2.070 34.570 32.600 -0.167 0.000 1.744 41 M HN 0.364 nan 8.290 nan 0.000 0.434 42 R N 1.002 121.372 120.500 -0.217 0.000 2.477 42 R HA 0.651 4.991 4.340 -0.000 0.000 0.285 42 R C -0.986 175.288 176.300 -0.044 0.000 1.415 42 R CA -0.275 55.759 56.100 -0.110 0.000 1.446 42 R CB 0.831 31.089 30.300 -0.071 0.000 1.110 42 R HN 0.907 nan 8.270 nan 0.000 0.590 43 A N 2.373 125.174 122.820 -0.031 0.000 2.603 43 A HA 0.014 4.334 4.320 -0.000 0.000 0.235 43 A C 0.577 178.017 177.584 -0.240 0.000 1.035 43 A CA 0.671 52.634 52.037 -0.123 0.000 0.755 43 A CB 0.214 19.177 19.000 -0.062 0.000 0.954 43 A HN 0.838 nan 8.150 nan 0.000 0.511 44 S N 1.241 116.738 115.700 -0.339 0.000 2.614 44 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 44 S C 0.848 175.147 174.600 -0.502 0.000 1.303 44 S CA 0.456 58.399 58.200 -0.428 0.000 1.000 44 S CB 0.726 63.747 63.200 -0.297 0.000 0.935 44 S HN 0.723 nan 8.310 nan 0.000 0.551 45 E N 0.348 120.214 120.200 -0.556 0.000 2.106 45 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 45 E C 1.201 177.687 176.600 -0.189 0.000 0.984 45 E CA 1.061 57.242 56.400 -0.365 0.000 0.806 45 E CB -0.075 29.487 29.700 -0.229 0.000 0.750 45 E HN 0.690 nan 8.360 nan 0.000 0.458 46 D N 0.494 120.778 120.400 -0.193 0.000 2.144 46 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 46 D C 2.028 178.244 176.300 -0.140 0.000 0.984 46 D CA 0.576 54.497 54.000 -0.131 0.000 0.834 46 D CB 0.143 40.864 40.800 -0.131 0.000 0.955 46 D HN 0.110 nan 8.370 nan 0.000 0.465 47 L N 0.751 121.836 121.223 -0.231 0.000 2.007 47 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 47 L C 2.291 179.043 176.870 -0.196 0.000 1.073 47 L CA 1.380 56.029 54.840 -0.319 0.000 0.744 47 L CB -1.080 40.672 42.059 -0.511 0.000 0.898 47 L HN -0.030 nan 8.230 nan 0.000 0.435 48 L N -0.178 120.962 121.223 -0.138 0.000 1.997 48 L HA -0.321 4.019 4.340 -0.000 0.000 0.216 48 L C 2.696 179.684 176.870 0.196 0.000 1.074 48 L CA 2.089 56.981 54.840 0.087 0.000 0.763 48 L CB -0.780 41.324 42.059 0.074 0.000 0.890 48 L HN 0.333 nan 8.230 nan 0.000 0.434 49 K N -0.156 120.314 120.400 0.117 0.000 1.987 49 K HA -0.276 4.044 4.320 -0.000 0.000 0.216 49 K C 2.082 178.811 176.600 0.216 0.000 1.051 49 K CA 2.013 58.431 56.287 0.220 0.000 0.942 49 K CB -0.255 32.322 32.500 0.127 0.000 0.722 49 K HN 0.105 nan 8.250 nan 0.000 0.444 50 E N 0.366 120.622 120.200 0.093 0.000 2.209 50 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 50 E C 1.783 178.462 176.600 0.133 0.000 0.993 50 E CA 1.412 57.857 56.400 0.075 0.000 0.819 50 E CB -0.139 29.559 29.700 -0.003 0.000 0.745 50 E HN 0.409 nan 8.360 nan 0.000 0.477 51 H N -1.739 117.325 119.070 -0.010 0.000 2.363 51 H HA -0.108 4.448 4.556 0.000 0.000 0.301 51 H C 0.340 175.701 175.328 0.055 0.000 1.074 51 H CA 1.009 57.053 56.048 -0.007 0.000 1.354 51 H CB 0.182 29.882 29.762 -0.104 0.000 1.397 51 H HN 0.203 nan 8.280 nan 0.000 0.516 52 Y N 0.392 120.825 120.300 0.221 0.000 2.811 52 Y HA 0.065 4.615 4.550 -0.000 0.000 0.330 52 Y C 1.295 177.376 175.900 0.300 0.000 1.081 52 Y CA -0.378 57.844 58.100 0.203 0.000 1.408 52 Y CB -0.093 38.534 38.460 0.278 0.000 1.235 52 Y HN 0.266 nan 8.280 nan 0.000 0.529 53 I N -0.492 120.242 120.570 0.274 0.000 2.406 53 I HA -0.156 4.014 4.170 -0.000 0.000 0.249 53 I C 1.855 177.992 176.117 0.033 0.000 1.122 53 I CA 1.310 62.708 61.300 0.164 0.000 1.431 53 I CB -0.136 37.923 38.000 0.098 0.000 1.087 53 I HN 0.136 nan 8.210 nan 0.000 0.424 54 D N 0.908 121.342 120.400 0.057 0.000 2.327 54 D HA -0.210 4.430 4.640 -0.000 0.000 0.205 54 D C 1.368 177.643 176.300 -0.041 0.000 1.036 54 D CA 1.600 55.609 54.000 0.015 0.000 0.897 54 D CB -0.676 40.155 40.800 0.052 0.000 1.117 54 D HN 0.233 nan 8.370 nan 0.000 0.471 55 L N 1.773 123.005 121.223 0.014 0.000 3.864 55 L HA -0.103 4.237 4.340 -0.000 0.000 0.244 55 L C 1.826 178.589 176.870 -0.178 0.000 1.511 55 L CA 0.136 54.949 54.840 -0.045 0.000 1.053 55 L CB -0.309 41.794 42.059 0.072 0.000 1.460 55 L HN 0.140 nan 8.230 nan 0.000 0.447 56 K N 0.599 120.695 120.400 -0.507 0.000 2.118 56 K HA -0.046 4.274 4.320 -0.000 0.000 0.214 56 K C 0.264 176.160 176.600 -1.173 0.000 1.023 56 K CA 0.533 55.955 56.287 -1.442 0.000 0.948 56 K CB 0.083 32.008 32.500 -0.957 0.000 0.851 56 K HN 0.279 nan 8.250 nan 0.000 0.455 57 D N 2.113 122.147 120.400 -0.610 0.000 2.826 57 D HA 0.012 4.652 4.640 -0.000 0.000 0.229 57 D C -0.522 175.613 176.300 -0.274 0.000 1.091 57 D CA 0.229 54.010 54.000 -0.365 0.000 1.061 57 D CB -0.060 40.602 40.800 -0.231 0.000 1.155 57 D HN 0.083 nan 8.370 nan 0.000 0.450 58 R N 1.462 121.770 120.500 -0.320 0.000 2.513 58 R HA 0.173 4.513 4.340 -0.000 0.000 0.283 58 R C -1.961 174.159 176.300 -0.301 0.000 1.535 58 R CA -1.592 54.307 56.100 -0.334 0.000 1.315 58 R CB 1.250 31.251 30.300 -0.497 0.000 1.163 58 R HN 0.058 nan 8.270 nan 0.000 0.573 59 P HA -0.383 nan 4.420 nan 0.000 0.261 59 P C 1.074 178.393 177.300 0.031 0.000 0.777 59 P CA 1.984 65.068 63.100 -0.026 0.000 1.055 59 P CB -0.689 31.026 31.700 0.025 0.000 0.836 60 F N -1.629 118.363 119.950 0.071 0.000 2.184 60 F HA -0.355 4.172 4.527 -0.000 0.000 0.292 60 F C 2.172 178.023 175.800 0.086 0.000 1.154 60 F CA 1.696 59.724 58.000 0.046 0.000 1.288 60 F CB -2.415 36.590 39.000 0.009 0.000 0.915 60 F HN 0.087 nan 8.300 nan 0.000 0.540 61 F N 0.965 120.824 119.950 -0.151 0.000 2.723 61 F HA -0.480 4.047 4.527 -0.000 0.000 0.281 61 F C 2.555 178.354 175.800 -0.002 0.000 1.277 61 F CA 2.799 60.736 58.000 -0.105 0.000 1.504 61 F CB -1.557 37.349 39.000 -0.156 0.000 0.770 61 F HN 0.576 nan 8.300 nan 0.000 0.552 62 A N -0.372 122.558 122.820 0.182 0.000 2.262 62 A HA -0.422 3.898 4.320 -0.000 0.000 0.280 62 A C 2.195 179.725 177.584 -0.090 0.000 3.215 62 A CA 3.500 55.576 52.037 0.064 0.000 1.023 62 A CB -1.975 17.086 19.000 0.101 0.000 0.585 62 A HN 1.468 nan 8.150 nan 0.000 0.462 63 G N -1.554 107.236 108.800 -0.016 0.000 2.848 63 G HA2 0.224 4.184 3.960 -0.000 0.000 0.208 63 G HA3 0.224 4.184 3.960 -0.000 0.000 0.208 63 G C 1.180 176.098 174.900 0.031 0.000 1.152 63 G CA 1.050 46.156 45.100 0.009 0.000 0.789 63 G HN 0.889 nan 8.290 nan 0.000 0.531 64 L N 0.126 121.325 121.223 -0.040 0.000 2.023 64 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 64 L C 2.722 179.632 176.870 0.067 0.000 1.073 64 L CA 1.454 56.305 54.840 0.018 0.000 0.745 64 L CB -0.592 41.367 42.059 -0.167 0.000 0.900 64 L HN 0.000 nan 8.230 nan 0.000 0.435 65 V N 1.017 120.854 119.914 -0.129 0.000 2.287 65 V HA -0.366 3.754 4.120 -0.000 0.000 0.248 65 V C 2.777 178.928 176.094 0.095 0.000 1.053 65 V CA 2.399 64.687 62.300 -0.020 0.000 1.027 65 V CB -0.949 30.793 31.823 -0.135 0.000 0.646 65 V HN 0.749 nan 8.190 nan 0.000 0.447 66 K N 0.476 120.912 120.400 0.061 0.000 2.074 66 K HA -0.300 4.020 4.320 -0.000 0.000 0.209 66 K C 2.217 178.922 176.600 0.175 0.000 1.048 66 K CA 2.725 59.081 56.287 0.116 0.000 0.926 66 K CB -0.753 31.788 32.500 0.070 0.000 0.713 66 K HN 0.625 nan 8.250 nan 0.000 0.444 67 Y N -0.023 120.298 120.300 0.034 0.000 2.397 67 Y HA 0.138 4.688 4.550 -0.000 0.000 0.292 67 Y C 1.937 177.884 175.900 0.078 0.000 1.115 67 Y CA 0.495 58.618 58.100 0.038 0.000 1.208 67 Y CB 0.045 38.522 38.460 0.030 0.000 1.046 67 Y HN -0.062 nan 8.280 nan 0.000 0.552 68 M N 0.125 119.731 119.600 0.010 0.000 2.213 68 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 68 M C 1.909 178.197 176.300 -0.021 0.000 1.062 68 M CA 1.718 56.905 55.300 -0.188 0.000 1.105 68 M CB -1.323 31.366 32.600 0.148 0.000 1.385 68 M HN 0.498 nan 8.290 nan 0.000 0.417 69 H N 0.165 119.207 119.070 -0.047 0.000 2.470 69 H HA 0.042 4.598 4.556 -0.000 0.000 0.289 69 H C 1.895 177.198 175.328 -0.043 0.000 1.033 69 H CA 1.426 57.451 56.048 -0.038 0.000 1.331 69 H CB -0.050 29.702 29.762 -0.017 0.000 1.414 69 H HN 0.377 nan 8.280 nan 0.000 0.545 70 S N -1.078 114.596 115.700 -0.043 0.000 2.571 70 S HA 0.119 4.589 4.470 -0.000 0.000 0.245 70 S C 1.072 175.596 174.600 -0.127 0.000 0.976 70 S CA 0.510 58.640 58.200 -0.117 0.000 0.954 70 S CB -0.428 62.789 63.200 0.028 0.000 0.756 70 S HN 0.627 nan 8.310 nan 0.000 0.535 71 G N 0.194 108.921 108.800 -0.121 0.000 2.523 71 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 71 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 71 G C -3.649 171.182 174.900 -0.115 0.000 1.450 71 G CA -1.207 43.838 45.100 -0.092 0.000 0.790 71 G HN 0.055 nan 8.290 nan 0.000 0.496 72 P HA 0.457 nan 4.420 nan 0.000 0.278 72 P C 0.077 177.213 177.300 -0.273 0.000 1.238 72 P CA -0.337 62.551 63.100 -0.353 0.000 0.794 72 P CB 1.568 32.864 31.700 -0.674 0.000 0.955 73 V N 0.119 119.846 119.914 -0.312 0.000 3.046 73 V HA 0.518 4.638 4.120 -0.000 0.000 0.316 73 V C -0.235 175.797 176.094 -0.103 0.000 1.104 73 V CA -1.075 61.144 62.300 -0.135 0.000 1.006 73 V CB 2.008 33.792 31.823 -0.066 0.000 1.058 73 V HN 0.173 nan 8.190 nan 0.000 0.440 74 V N 2.603 122.553 119.914 0.060 0.000 2.313 74 V HA 0.586 4.706 4.120 -0.000 0.000 0.252 74 V C 1.006 177.129 176.094 0.047 0.000 1.112 74 V CA 0.198 62.573 62.300 0.126 0.000 0.984 74 V CB -0.115 31.817 31.823 0.181 0.000 1.157 74 V HN 1.196 nan 8.190 nan 0.000 0.493 75 A N 6.998 129.874 122.820 0.093 0.000 2.451 75 A HA 0.744 5.064 4.320 -0.000 0.000 0.266 75 A C -0.106 177.715 177.584 0.395 0.000 1.119 75 A CA 0.140 52.306 52.037 0.216 0.000 0.786 75 A CB 0.026 19.155 19.000 0.214 0.000 1.061 75 A HN 0.806 nan 8.150 nan 0.000 0.503 76 M N 2.254 122.091 119.600 0.395 0.000 2.520 76 M HA 0.439 4.919 4.480 -0.000 0.000 0.283 76 M C -1.382 175.015 176.300 0.162 0.000 1.237 76 M CA -0.458 54.975 55.300 0.223 0.000 0.885 76 M CB 2.780 35.415 32.600 0.058 0.000 1.727 76 M HN 0.290 nan 8.290 nan 0.000 0.468 77 V N 1.707 121.525 119.914 -0.159 0.000 2.483 77 V HA 0.545 4.665 4.120 -0.000 0.000 0.297 77 V C -1.777 174.097 176.094 -0.367 0.000 1.027 77 V CA -0.355 61.810 62.300 -0.225 0.000 0.855 77 V CB 1.630 33.196 31.823 -0.428 0.000 0.995 77 V HN 0.807 nan 8.190 nan 0.000 0.424 78 W N 2.350 123.565 121.300 -0.141 0.000 2.761 78 W HA 0.677 5.337 4.660 0.000 0.000 0.340 78 W C -0.066 176.362 176.519 -0.151 0.000 1.072 78 W CA -0.639 56.624 57.345 -0.137 0.000 1.215 78 W CB 1.371 30.722 29.460 -0.183 0.000 1.420 78 W HN 0.451 nan 8.180 nan 0.000 0.519 79 E N 1.486 121.797 120.200 0.185 0.000 2.176 79 E HA 0.678 5.028 4.350 -0.000 0.000 0.267 79 E C -0.133 176.572 176.600 0.174 0.000 0.893 79 E CA -0.397 56.060 56.400 0.095 0.000 0.761 79 E CB 1.337 31.066 29.700 0.049 0.000 1.133 79 E HN 0.700 nan 8.360 nan 0.000 0.409 80 G N 2.445 111.311 108.800 0.110 0.000 2.322 80 G HA2 0.181 4.141 3.960 -0.000 0.000 0.295 80 G HA3 0.181 4.141 3.960 -0.000 0.000 0.295 80 G C -1.764 173.378 174.900 0.402 0.000 1.369 80 G CA -1.051 44.326 45.100 0.462 0.000 0.821 80 G HN 0.488 nan 8.290 nan 0.000 0.536 81 L N 1.565 123.188 121.223 0.668 0.000 2.500 81 L HA 0.395 4.736 4.340 -0.000 0.000 0.272 81 L C 1.015 178.117 176.870 0.388 0.000 1.149 81 L CA 0.286 55.403 54.840 0.461 0.000 0.897 81 L CB -0.572 41.877 42.059 0.651 0.000 1.178 81 L HN 0.677 nan 8.230 nan 0.000 0.473 82 N N 2.509 121.344 118.700 0.225 0.000 2.740 82 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 82 N C 1.029 176.624 175.510 0.142 0.000 1.062 82 N CA 0.942 54.090 53.050 0.164 0.000 0.704 82 N CB -0.715 37.866 38.487 0.158 0.000 0.968 82 N HN 0.638 nan 8.380 nan 0.000 0.547 83 V N -3.615 116.295 119.914 -0.005 0.000 2.343 83 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 83 V C 2.280 178.329 176.094 -0.075 0.000 1.051 83 V CA 1.787 63.931 62.300 -0.260 0.000 1.036 83 V CB -0.756 30.738 31.823 -0.549 0.000 0.654 83 V HN 0.146 nan 8.190 nan 0.000 0.451 84 V N 0.246 120.149 119.914 -0.017 0.000 2.231 84 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 84 V C 2.755 178.864 176.094 0.024 0.000 1.058 84 V CA 2.861 65.169 62.300 0.014 0.000 1.022 84 V CB -0.892 30.950 31.823 0.032 0.000 0.640 84 V HN 0.571 nan 8.190 nan 0.000 0.445 85 K N -0.614 119.810 120.400 0.039 0.000 2.001 85 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 85 K C 2.261 178.884 176.600 0.038 0.000 1.050 85 K CA 2.325 58.636 56.287 0.041 0.000 0.934 85 K CB -0.514 32.015 32.500 0.050 0.000 0.718 85 K HN 0.531 nan 8.250 nan 0.000 0.443 86 T N -0.287 114.309 114.554 0.071 0.000 2.684 86 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 86 T C 1.745 176.482 174.700 0.062 0.000 1.036 86 T CA 1.526 63.687 62.100 0.101 0.000 1.148 86 T CB -0.492 68.516 68.868 0.234 0.000 0.863 86 T HN 0.521 nan 8.240 nan 0.000 0.436 87 G N 1.266 110.095 108.800 0.049 0.000 2.443 87 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 87 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 87 G C 1.636 176.528 174.900 -0.014 0.000 1.131 87 G CA 0.060 45.166 45.100 0.010 0.000 0.775 87 G HN 0.417 nan 8.290 nan 0.000 0.547 88 R N -0.071 120.427 120.500 -0.003 0.000 2.235 88 R HA 0.067 4.407 4.340 -0.000 0.000 0.213 88 R C 2.189 178.473 176.300 -0.027 0.000 1.059 88 R CA 0.462 56.551 56.100 -0.017 0.000 0.997 88 R CB -0.169 30.121 30.300 -0.016 0.000 0.884 88 R HN 0.353 nan 8.270 nan 0.000 0.462 89 V N 1.109 121.001 119.914 -0.035 0.000 2.500 89 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 89 V C 2.326 178.374 176.094 -0.077 0.000 1.039 89 V CA 1.197 63.469 62.300 -0.046 0.000 1.053 89 V CB -0.229 31.572 31.823 -0.036 0.000 0.695 89 V HN 0.225 nan 8.190 nan 0.000 0.463 90 M N -0.833 118.695 119.600 -0.121 0.000 2.202 90 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 90 M C 2.150 178.372 176.300 -0.130 0.000 1.063 90 M CA 1.691 56.879 55.300 -0.186 0.000 1.097 90 M CB -0.648 31.729 32.600 -0.370 0.000 1.382 90 M HN 0.280 nan 8.290 nan 0.000 0.413 91 L N -0.381 120.793 121.223 -0.083 0.000 1.937 91 L HA 0.016 4.356 4.340 -0.000 0.000 0.213 91 L C 1.382 178.244 176.870 -0.013 0.000 1.077 91 L CA 2.312 57.141 54.840 -0.018 0.000 0.758 91 L CB -0.981 41.081 42.059 0.004 0.000 0.888 91 L HN 0.490 nan 8.230 nan 0.000 0.433 92 G N -2.115 106.671 108.800 -0.022 0.000 2.315 92 G HA2 0.013 3.973 3.960 -0.000 0.000 0.296 92 G HA3 0.013 3.973 3.960 -0.000 0.000 0.296 92 G C -1.220 173.673 174.900 -0.012 0.000 1.289 92 G CA -0.493 44.593 45.100 -0.024 0.000 0.996 92 G HN 0.153 nan 8.290 nan 0.000 0.487 93 E N -0.374 119.820 120.200 -0.010 0.000 2.390 93 E HA 0.562 4.912 4.350 -0.000 0.000 0.261 93 E C 1.803 178.406 176.600 0.005 0.000 1.076 93 E CA 0.766 57.164 56.400 -0.004 0.000 0.905 93 E CB 0.717 30.412 29.700 -0.008 0.000 0.984 93 E HN 0.510 nan 8.360 nan 0.000 0.427 94 T N 2.016 116.577 114.554 0.011 0.000 2.737 94 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 94 T C 0.694 175.396 174.700 0.004 0.000 1.040 94 T CA 1.356 63.468 62.100 0.020 0.000 1.142 94 T CB -0.221 68.668 68.868 0.035 0.000 0.861 94 T HN 0.339 nan 8.240 nan 0.000 0.456 95 N N 1.396 120.090 118.700 -0.010 0.000 2.422 95 N HA 0.163 4.903 4.740 -0.000 0.000 0.266 95 N C -2.401 173.101 175.510 -0.012 0.000 1.007 95 N CA -2.370 50.666 53.050 -0.022 0.000 0.941 95 N CB 2.034 40.502 38.487 -0.032 0.000 1.115 95 N HN -0.091 nan 8.380 nan 0.000 0.492 96 P HA -0.048 nan 4.420 nan 0.000 0.222 96 P C 0.848 178.142 177.300 -0.011 0.000 1.147 96 P CA 0.959 64.058 63.100 -0.002 0.000 0.790 96 P CB 0.210 31.917 31.700 0.012 0.000 0.780 97 A N 0.360 123.171 122.820 -0.015 0.000 1.948 97 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 97 A C 1.716 179.289 177.584 -0.017 0.000 1.177 97 A CA 2.129 54.156 52.037 -0.017 0.000 0.636 97 A CB -1.151 17.837 19.000 -0.019 0.000 0.815 97 A HN 0.153 nan 8.150 nan 0.000 0.449 98 D N -0.465 119.925 120.400 -0.017 0.000 2.360 98 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 98 D C 0.327 176.616 176.300 -0.020 0.000 1.047 98 D CA 0.177 54.167 54.000 -0.017 0.000 0.854 98 D CB 0.082 40.874 40.800 -0.013 0.000 0.936 98 D HN 0.267 nan 8.370 nan 0.000 0.514 99 S N 1.079 116.766 115.700 -0.021 0.000 2.593 99 S HA 0.222 4.692 4.470 -0.000 0.000 0.269 99 S C 0.707 175.282 174.600 -0.041 0.000 1.334 99 S CA -0.270 57.913 58.200 -0.028 0.000 1.015 99 S CB 1.492 64.677 63.200 -0.025 0.000 0.912 99 S HN -0.017 nan 8.310 nan 0.000 0.541 100 K N 0.884 121.253 120.400 -0.051 0.000 2.313 100 K HA 0.518 4.838 4.320 -0.000 0.000 0.235 100 K C -2.914 173.635 176.600 -0.084 0.000 1.035 100 K CA -2.475 53.776 56.287 -0.060 0.000 0.868 100 K CB -0.010 32.456 32.500 -0.057 0.000 1.232 100 K HN 0.255 nan 8.250 nan 0.000 0.459 101 P HA -0.022 nan 4.420 nan 0.000 0.267 101 P C 0.692 177.926 177.300 -0.109 0.000 1.200 101 P CA 0.869 63.904 63.100 -0.107 0.000 0.772 101 P CB 0.254 31.899 31.700 -0.092 0.000 0.855 102 G N 0.876 109.593 108.800 -0.139 0.000 2.234 102 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.235 102 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.235 102 G C 0.434 175.248 174.900 -0.143 0.000 0.997 102 G CA 0.423 45.442 45.100 -0.134 0.000 0.623 102 G HN 0.866 nan 8.290 nan 0.000 0.514 103 T N -0.984 113.489 114.554 -0.135 0.000 2.754 103 T HA 0.707 5.057 4.350 -0.000 0.000 0.286 103 T C 1.694 176.319 174.700 -0.126 0.000 0.997 103 T CA 0.044 62.075 62.100 -0.115 0.000 0.982 103 T CB 1.519 70.338 68.868 -0.081 0.000 1.027 103 T HN 0.181 nan 8.240 nan 0.000 0.529 104 I N 0.130 120.668 120.570 -0.053 0.000 2.141 104 I HA 0.016 4.186 4.170 -0.000 0.000 0.236 104 I C 3.171 179.341 176.117 0.088 0.000 1.071 104 I CA 0.895 62.224 61.300 0.048 0.000 1.345 104 I CB -0.251 37.835 38.000 0.142 0.000 1.066 104 I HN 0.635 nan 8.210 nan 0.000 0.406 105 R N 0.527 121.081 120.500 0.089 0.000 2.200 105 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 105 R C 2.176 178.476 176.300 0.001 0.000 1.127 105 R CA 1.250 57.402 56.100 0.086 0.000 0.989 105 R CB -0.484 29.850 30.300 0.057 0.000 0.869 105 R HN 0.504 nan 8.270 nan 0.000 0.459 106 G N 0.234 108.992 108.800 -0.070 0.000 2.403 106 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 106 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 106 G C 0.760 175.572 174.900 -0.147 0.000 1.154 106 G CA 0.701 45.746 45.100 -0.091 0.000 0.784 106 G HN 0.236 nan 8.290 nan 0.000 0.538 107 D N -0.201 120.025 120.400 -0.291 0.000 2.269 107 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 107 D C 1.011 177.005 176.300 -0.510 0.000 0.963 107 D CA 0.655 54.339 54.000 -0.528 0.000 0.864 107 D CB -0.011 40.133 40.800 -1.094 0.000 0.936 107 D HN 0.426 nan 8.370 nan 0.000 0.505 108 F N -0.781 119.172 119.950 0.005 0.000 2.915 108 F HA 0.201 4.728 4.527 0.000 0.000 0.347 108 F C 0.683 176.493 175.800 0.016 0.000 1.104 108 F CA -0.822 57.186 58.000 0.012 0.000 1.126 108 F CB 0.127 39.139 39.000 0.021 0.000 1.145 108 F HN -0.015 nan 8.300 nan 0.000 0.541 109 C N -1.743 117.673 119.300 0.193 0.000 3.256 109 C HA 0.844 5.304 4.460 -0.000 0.000 0.361 109 C C 0.711 175.738 174.990 0.063 0.000 1.665 109 C CA -0.378 58.717 59.018 0.128 0.000 1.445 109 C CB 1.220 29.044 27.740 0.140 0.000 2.144 109 C HN 0.261 nan 8.230 nan 0.000 0.448 110 I N -0.551 120.042 120.570 0.038 0.000 4.420 110 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 110 I C 0.199 176.316 176.117 -0.001 0.000 1.153 110 I CA 0.419 61.728 61.300 0.016 0.000 1.315 110 I CB 0.184 38.191 38.000 0.012 0.000 1.616 110 I HN 0.799 nan 8.210 nan 0.000 0.450 111 Q N 0.998 120.794 119.800 -0.005 0.000 2.309 111 Q HA 0.302 4.642 4.340 -0.000 0.000 0.264 111 Q C 0.966 176.941 176.000 -0.042 0.000 1.008 111 Q CA -0.212 55.573 55.803 -0.029 0.000 0.853 111 Q CB 2.711 31.425 28.738 -0.040 0.000 1.314 111 Q HN 0.136 nan 8.270 nan 0.000 0.448 112 V N 3.042 122.918 119.914 -0.063 0.000 2.277 112 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 112 V C 1.820 177.844 176.094 -0.116 0.000 1.067 112 V CA 2.442 64.690 62.300 -0.088 0.000 1.047 112 V CB -1.154 30.581 31.823 -0.147 0.000 0.649 112 V HN 0.927 nan 8.190 nan 0.000 0.447 113 G N -0.680 108.020 108.800 -0.165 0.000 2.679 113 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.212 113 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.212 113 G C 1.129 175.817 174.900 -0.353 0.000 1.137 113 G CA 0.043 44.991 45.100 -0.253 0.000 0.787 113 G HN 0.498 nan 8.290 nan 0.000 0.534 114 R N 0.461 120.861 120.500 -0.167 0.000 2.674 114 R HA 0.146 4.486 4.340 -0.000 0.000 0.270 114 R C 1.181 177.510 176.300 0.048 0.000 1.492 114 R CA -0.243 55.812 56.100 -0.075 0.000 1.624 114 R CB -0.058 30.194 30.300 -0.081 0.000 1.307 114 R HN 0.278 nan 8.270 nan 0.000 0.683 115 N N 2.365 121.127 118.700 0.103 0.000 2.515 115 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 115 N C 1.188 176.787 175.510 0.148 0.000 1.109 115 N CA 1.302 54.426 53.050 0.123 0.000 0.903 115 N CB 0.023 38.562 38.487 0.087 0.000 0.969 115 N HN 0.652 nan 8.380 nan 0.000 0.450 116 I N -3.278 117.397 120.570 0.175 0.000 3.419 116 I HA -0.330 3.840 4.170 -0.000 0.000 0.221 116 I C -0.100 176.092 176.117 0.125 0.000 0.504 116 I CA 1.087 62.475 61.300 0.147 0.000 1.341 116 I CB -1.900 36.175 38.000 0.125 0.000 1.099 116 I HN 0.295 nan 8.210 nan 0.000 0.328 117 I N -1.134 119.520 120.570 0.139 0.000 2.600 117 I HA 0.534 4.704 4.170 -0.000 0.000 0.309 117 I C -1.391 174.814 176.117 0.146 0.000 1.966 117 I CA -0.490 60.871 61.300 0.103 0.000 0.925 117 I CB 1.749 39.805 38.000 0.093 0.000 1.481 117 I HN 0.370 nan 8.210 nan 0.000 0.652 118 H N 2.870 121.916 119.070 -0.040 0.000 3.012 118 H HA 0.827 5.383 4.556 0.000 0.000 0.367 118 H C -1.326 173.939 175.328 -0.106 0.000 1.211 118 H CA 0.042 56.082 56.048 -0.014 0.000 1.139 118 H CB 2.367 32.121 29.762 -0.014 0.000 1.838 118 H HN 0.832 nan 8.280 nan 0.000 0.550 119 G N 1.203 109.447 108.800 -0.926 0.000 2.571 119 G HA2 0.458 4.418 3.960 -0.000 0.000 0.304 119 G HA3 0.458 4.418 3.960 -0.000 0.000 0.304 119 G C -1.110 173.324 174.900 -0.775 0.000 1.314 119 G CA -0.776 43.972 45.100 -0.586 0.000 0.975 119 G HN 0.743 nan 8.290 nan 0.000 0.485 120 S N 0.635 116.224 115.700 -0.184 0.000 2.568 120 S HA 0.126 4.596 4.470 -0.000 0.000 0.282 120 S C 0.592 175.199 174.600 0.013 0.000 1.338 120 S CA -0.293 57.956 58.200 0.082 0.000 1.045 120 S CB 1.199 64.548 63.200 0.248 0.000 0.873 120 S HN 0.726 nan 8.310 nan 0.000 0.516 121 D N 0.007 120.452 120.400 0.076 0.000 2.325 121 D HA 0.109 4.749 4.640 -0.000 0.000 0.234 121 D C 0.099 176.434 176.300 0.058 0.000 1.122 121 D CA 0.040 54.073 54.000 0.055 0.000 0.850 121 D CB -0.575 40.272 40.800 0.077 0.000 0.921 121 D HN 0.628 nan 8.370 nan 0.000 0.513 122 S N -2.478 113.262 115.700 0.067 0.000 2.866 122 S HA -0.073 4.397 4.470 -0.000 0.000 0.267 122 S C 0.550 175.193 174.600 0.070 0.000 0.760 122 S CA -0.377 57.859 58.200 0.061 0.000 0.946 122 S CB 0.081 63.316 63.200 0.059 0.000 1.191 122 S HN -0.162 nan 8.310 nan 0.000 0.521 123 V N 1.936 121.884 119.914 0.057 0.000 2.240 123 V HA -0.374 3.746 4.120 -0.000 0.000 0.257 123 V C 2.732 178.860 176.094 0.056 0.000 1.067 123 V CA 2.989 65.320 62.300 0.051 0.000 1.067 123 V CB -1.362 30.485 31.823 0.040 0.000 0.683 123 V HN 1.106 nan 8.190 nan 0.000 0.461 124 E N -0.363 119.869 120.200 0.053 0.000 2.086 124 E HA -0.307 4.043 4.350 -0.000 0.000 0.205 124 E C 2.271 178.914 176.600 0.072 0.000 1.027 124 E CA 2.170 58.603 56.400 0.055 0.000 0.830 124 E CB -0.262 29.467 29.700 0.049 0.000 0.751 124 E HN 0.634 nan 8.360 nan 0.000 0.456 125 S N 0.156 115.910 115.700 0.091 0.000 2.351 125 S HA -0.228 4.242 4.470 -0.000 0.000 0.220 125 S C 2.002 176.692 174.600 0.149 0.000 1.035 125 S CA 1.147 59.425 58.200 0.128 0.000 1.031 125 S CB -0.606 62.685 63.200 0.151 0.000 0.928 125 S HN 0.563 nan 8.310 nan 0.000 0.433 126 A N 1.378 124.282 122.820 0.139 0.000 1.893 126 A HA -0.337 3.983 4.320 -0.000 0.000 0.222 126 A C 1.990 179.635 177.584 0.102 0.000 1.309 126 A CA 2.444 54.567 52.037 0.143 0.000 0.681 126 A CB -1.169 17.890 19.000 0.098 0.000 0.842 126 A HN 0.524 nan 8.150 nan 0.000 0.468 127 E N -0.801 119.441 120.200 0.071 0.000 2.049 127 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 127 E C 2.179 178.808 176.600 0.049 0.000 1.007 127 E CA 1.759 58.186 56.400 0.045 0.000 0.809 127 E CB -0.141 29.580 29.700 0.035 0.000 0.749 127 E HN 0.617 nan 8.360 nan 0.000 0.450 128 K N 0.653 121.094 120.400 0.069 0.000 2.009 128 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 128 K C 1.885 178.542 176.600 0.096 0.000 1.049 128 K CA 1.881 58.214 56.287 0.077 0.000 0.929 128 K CB -0.085 32.469 32.500 0.090 0.000 0.714 128 K HN 0.173 nan 8.250 nan 0.000 0.440 129 E N 0.447 120.722 120.200 0.126 0.000 2.072 129 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 129 E C 2.230 178.795 176.600 -0.059 0.000 0.985 129 E CA 1.133 57.602 56.400 0.116 0.000 0.801 129 E CB -0.172 29.530 29.700 0.004 0.000 0.750 129 E HN 0.340 nan 8.360 nan 0.000 0.452 130 I N 1.623 122.146 120.570 -0.078 0.000 2.226 130 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 130 I C 2.626 178.781 176.117 0.063 0.000 1.100 130 I CA 1.042 62.295 61.300 -0.079 0.000 1.374 130 I CB -0.337 37.626 38.000 -0.061 0.000 1.057 130 I HN 0.090 nan 8.210 nan 0.000 0.413 131 A N 0.992 123.835 122.820 0.039 0.000 1.865 131 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 131 A C 2.344 179.949 177.584 0.036 0.000 1.191 131 A CA 1.649 53.711 52.037 0.042 0.000 0.623 131 A CB -0.986 18.028 19.000 0.022 0.000 0.826 131 A HN 0.474 nan 8.150 nan 0.000 0.444 132 L N -1.924 119.310 121.223 0.018 0.000 2.187 132 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 132 L C 1.876 178.593 176.870 -0.255 0.000 1.100 132 L CA 2.092 56.880 54.840 -0.088 0.000 0.765 132 L CB -0.973 41.068 42.059 -0.030 0.000 0.904 132 L HN 0.644 nan 8.230 nan 0.000 0.437 133 W N -1.093 120.085 121.300 -0.204 0.000 2.762 133 W HA 0.159 4.819 4.660 0.000 0.000 0.265 133 W C 0.501 176.855 176.519 -0.274 0.000 1.263 133 W CA -0.349 56.816 57.345 -0.301 0.000 1.411 133 W CB -0.061 29.089 29.460 -0.517 0.000 1.065 133 W HN -0.065 nan 8.180 nan 0.000 0.609 134 F N -0.393 119.537 119.950 -0.032 0.000 2.618 134 F HA 0.588 5.115 4.527 0.000 0.000 0.332 134 F C 0.268 176.045 175.800 -0.039 0.000 1.061 134 F CA -1.717 56.270 58.000 -0.021 0.000 0.974 134 F CB 1.058 40.062 39.000 0.007 0.000 1.310 134 F HN -0.601 nan 8.300 nan 0.000 0.491 135 R N 1.117 121.755 120.500 0.230 0.000 2.494 135 R HA 0.336 4.676 4.340 -0.000 0.000 0.305 135 R C -1.996 174.370 176.300 0.110 0.000 0.959 135 R CA -1.729 54.434 56.100 0.104 0.000 0.864 135 R CB 1.775 32.103 30.300 0.046 0.000 1.159 135 R HN 0.237 nan 8.270 nan 0.000 0.446 136 P HA -0.290 nan 4.420 nan 0.000 0.222 136 P C 0.175 177.495 177.300 0.033 0.000 1.155 136 P CA 1.602 64.723 63.100 0.035 0.000 0.890 136 P CB 0.362 32.073 31.700 0.018 0.000 0.790 137 E N -0.672 119.552 120.200 0.040 0.000 2.152 137 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 137 E C 1.903 178.532 176.600 0.048 0.000 0.983 137 E CA 0.849 57.269 56.400 0.034 0.000 0.818 137 E CB -0.716 29.003 29.700 0.032 0.000 0.758 137 E HN 0.450 nan 8.360 nan 0.000 0.467 138 E N 0.148 120.405 120.200 0.094 0.000 2.204 138 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 138 E C -0.048 176.609 176.600 0.096 0.000 0.990 138 E CA 0.216 56.709 56.400 0.155 0.000 0.821 138 E CB 0.050 29.950 29.700 0.332 0.000 0.750 138 E HN 0.112 nan 8.360 nan 0.000 0.477 139 L N 1.157 122.397 121.223 0.029 0.000 2.439 139 L HA 0.114 4.455 4.340 -0.000 0.000 0.269 139 L C 0.099 176.965 176.870 -0.008 0.000 1.179 139 L CA 0.147 54.959 54.840 -0.047 0.000 0.828 139 L CB 0.657 42.677 42.059 -0.065 0.000 1.106 139 L HN -0.197 nan 8.230 nan 0.000 0.467 140 V N 2.980 122.900 119.914 0.010 0.000 2.524 140 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 140 V C -0.133 176.077 176.094 0.195 0.000 1.035 140 V CA -1.039 61.288 62.300 0.044 0.000 0.867 140 V CB 1.709 33.502 31.823 -0.050 0.000 1.004 140 V HN 0.771 nan 8.190 nan 0.000 0.426 141 N N 5.350 124.138 118.700 0.147 0.000 2.472 141 N HA 0.634 5.374 4.740 -0.000 0.000 0.277 141 N C -1.009 174.663 175.510 0.271 0.000 1.081 141 N CA -0.302 52.849 53.050 0.169 0.000 0.973 141 N CB 1.976 40.500 38.487 0.061 0.000 1.105 141 N HN 0.796 nan 8.380 nan 0.000 0.470 142 Y N -1.410 118.886 120.300 -0.007 0.000 2.732 142 Y HA 0.474 5.024 4.550 0.000 0.000 0.342 142 Y C -1.953 173.957 175.900 0.016 0.000 1.203 142 Y CA -1.264 56.839 58.100 0.004 0.000 1.092 142 Y CB 1.054 39.516 38.460 0.004 0.000 1.345 142 Y HN 0.278 nan 8.280 nan 0.000 0.458 143 K N 1.424 121.810 120.400 -0.024 0.000 2.385 143 K HA 0.646 4.966 4.320 -0.000 0.000 0.248 143 K C -0.758 175.811 176.600 -0.051 0.000 0.955 143 K CA -0.461 55.747 56.287 -0.132 0.000 0.816 143 K CB 2.415 34.883 32.500 -0.054 0.000 1.250 143 K HN 0.997 nan 8.250 nan 0.000 0.434 144 S N 0.443 116.106 115.700 -0.061 0.000 2.580 144 S HA -0.035 4.435 4.470 -0.000 0.000 0.266 144 S C 1.422 176.077 174.600 0.093 0.000 1.354 144 S CA -0.373 57.853 58.200 0.044 0.000 1.008 144 S CB 0.070 63.320 63.200 0.083 0.000 0.898 144 S HN 0.803 nan 8.310 nan 0.000 0.555 145 C N -1.178 118.198 119.300 0.127 0.000 2.626 145 C HA 0.661 5.121 4.460 -0.000 0.000 0.266 145 C C 1.026 176.118 174.990 0.171 0.000 1.317 145 C CA -0.329 58.769 59.018 0.133 0.000 1.716 145 C CB -1.881 25.933 27.740 0.123 0.000 1.819 145 C HN 0.891 nan 8.230 nan 0.000 0.578 146 A N -0.078 122.850 122.820 0.180 0.000 3.426 146 A HA 0.406 4.726 4.320 -0.000 0.000 0.222 146 A C 0.793 178.507 177.584 0.216 0.000 1.090 146 A CA -0.073 52.122 52.037 0.264 0.000 1.026 146 A CB -0.359 18.860 19.000 0.364 0.000 1.342 146 A HN 0.192 nan 8.150 nan 0.000 0.695 147 Q N 0.736 120.619 119.800 0.137 0.000 2.291 147 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 147 Q C 1.526 177.616 176.000 0.150 0.000 0.976 147 Q CA 2.017 57.918 55.803 0.164 0.000 0.875 147 Q CB -0.176 28.608 28.738 0.076 0.000 0.927 147 Q HN 0.761 nan 8.270 nan 0.000 0.450 148 N N -1.110 117.593 118.700 0.005 0.000 2.289 148 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 148 N C 0.221 175.568 175.510 -0.272 0.000 1.016 148 N CA 0.974 53.885 53.050 -0.232 0.000 0.872 148 N CB -0.235 37.918 38.487 -0.557 0.000 0.973 148 N HN 0.429 nan 8.380 nan 0.000 0.433 149 W N -0.174 121.152 121.300 0.044 0.000 3.102 149 W HA 0.449 5.109 4.660 -0.000 0.000 0.401 149 W C 0.959 177.456 176.519 -0.036 0.000 1.070 149 W CA -0.509 56.840 57.345 0.006 0.000 1.921 149 W CB 0.335 29.792 29.460 -0.005 0.000 1.118 149 W HN -0.111 nan 8.180 nan 0.000 0.647 150 I N -1.587 119.081 120.570 0.163 0.000 4.624 150 I HA 0.209 4.379 4.170 -0.000 0.000 0.327 150 I C -0.529 175.401 176.117 -0.312 0.000 1.295 150 I CA 0.165 61.407 61.300 -0.098 0.000 1.267 150 I CB -0.180 37.754 38.000 -0.110 0.000 1.249 150 I HN -0.212 nan 8.210 nan 0.000 0.440 151 Y N 1.486 121.808 120.300 0.037 0.000 2.562 151 Y HA 0.417 4.967 4.550 -0.000 0.000 0.345 151 Y C 0.215 176.098 175.900 -0.027 0.000 1.045 151 Y CA -1.127 56.979 58.100 0.010 0.000 1.028 151 Y CB 1.442 39.910 38.460 0.013 0.000 1.297 151 Y HN 0.010 nan 8.280 nan 0.000 0.463 152 E N 0.000 120.290 120.200 0.151 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.426 56.400 0.044 0.000 0.976 152 E CB 0.000 29.709 29.700 0.015 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440