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 1gui_1_A DATA FIRST_RESID 3 DATA SEQUENCE SINNGTFDEP IVNDQANNPD EWFIWQAGDY GISGARVSDY GVRDGYAYIT DATA SEQUENCE IADPGTDTWH IQFNQWIGLY RGKTYTISFK AKADTPRPIN VKILQNHDPW DATA SEQUENCE TNYFAQTVNL TADWQTFTFT YTHPDDADEV VQISFELGEG TATTIYFDDV DATA SEQUENCE TVSPQ 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 0.000 174.530 174.600 -0.117 0.000 1.055 3 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 3 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 4 I N 2.755 123.255 120.570 -0.115 0.000 2.556 4 I HA 0.279 4.450 4.170 0.001 0.000 0.284 4 I C -0.172 175.849 176.117 -0.161 0.000 1.114 4 I CA -0.084 61.105 61.300 -0.185 0.000 1.418 4 I CB -0.287 37.651 38.000 -0.102 0.000 1.394 4 I HN 0.520 nan 8.210 nan 0.000 0.552 5 N N 5.781 124.332 118.700 -0.249 0.000 2.438 5 N HA 0.083 4.824 4.740 0.001 0.000 0.282 5 N C 0.464 175.891 175.510 -0.138 0.000 1.037 5 N CA -0.229 52.719 53.050 -0.170 0.000 0.942 5 N CB 0.749 39.139 38.487 -0.162 0.000 1.136 5 N HN 0.485 nan 8.380 nan 0.000 0.481 6 N N 0.342 119.023 118.700 -0.032 0.000 2.740 6 N HA -0.158 4.583 4.740 0.001 0.000 0.248 6 N C 0.899 176.351 175.510 -0.098 0.000 1.062 6 N CA 0.835 53.894 53.050 0.016 0.000 0.704 6 N CB -1.119 37.467 38.487 0.165 0.000 0.968 6 N HN 0.786 nan 8.380 nan 0.000 0.547 7 G N -1.457 107.290 108.800 -0.088 0.000 2.509 7 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 7 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 7 G C 1.322 176.037 174.900 -0.307 0.000 1.124 7 G CA 1.273 46.299 45.100 -0.123 0.000 0.776 7 G HN 0.663 nan 8.290 nan 0.000 0.547 8 T N -3.228 111.196 114.554 -0.217 0.000 3.065 8 T HA 0.185 4.536 4.350 0.001 0.000 0.252 8 T C 1.072 175.812 174.700 0.068 0.000 1.099 8 T CA 0.028 62.103 62.100 -0.042 0.000 1.063 8 T CB -0.317 68.570 68.868 0.031 0.000 0.948 8 T HN 0.350 nan 8.240 nan 0.000 0.506 9 F N 1.523 121.593 119.950 0.201 0.000 3.080 9 F HA -0.151 4.377 4.527 0.002 0.000 0.292 9 F C 0.454 176.326 175.800 0.120 0.000 0.891 9 F CA 0.173 58.277 58.000 0.172 0.000 1.086 9 F CB -2.740 36.366 39.000 0.176 0.000 1.095 9 F HN 0.233 nan 8.300 nan 0.000 0.633 10 D N 0.095 120.607 120.400 0.187 0.000 2.317 10 D HA -0.019 4.622 4.640 0.001 0.000 0.211 10 D C 1.104 177.482 176.300 0.131 0.000 0.966 10 D CA 1.057 55.138 54.000 0.134 0.000 0.876 10 D CB 0.262 41.116 40.800 0.089 0.000 0.927 10 D HN 0.388 nan 8.370 nan 0.000 0.519 11 E N 0.315 120.613 120.200 0.163 0.000 2.299 11 E HA 0.380 4.731 4.350 0.001 0.000 0.265 11 E C -2.407 174.319 176.600 0.209 0.000 0.911 11 E CA -2.218 54.275 56.400 0.154 0.000 0.789 11 E CB 1.515 31.294 29.700 0.132 0.000 1.246 11 E HN -0.108 nan 8.360 nan 0.000 0.427 12 P HA 0.157 nan 4.420 nan 0.000 0.270 12 P C 0.049 177.513 177.300 0.274 0.000 1.223 12 P CA -0.052 63.164 63.100 0.194 0.000 0.785 12 P CB 0.439 32.224 31.700 0.140 0.000 0.923 13 I N 1.632 122.390 120.570 0.313 0.000 2.517 13 I HA -0.061 4.110 4.170 0.001 0.000 0.285 13 I C 1.820 178.143 176.117 0.343 0.000 1.106 13 I CA -0.045 61.492 61.300 0.395 0.000 1.402 13 I CB 0.585 38.826 38.000 0.402 0.000 1.399 13 I HN 0.147 nan 8.210 nan 0.000 0.535 14 V N 5.316 125.416 119.914 0.310 0.000 2.307 14 V HA -0.227 3.894 4.120 0.001 0.000 0.245 14 V C 1.239 177.467 176.094 0.222 0.000 1.045 14 V CA 1.405 63.841 62.300 0.226 0.000 1.024 14 V CB -0.860 31.066 31.823 0.172 0.000 0.651 14 V HN 1.080 nan 8.190 nan 0.000 0.449 15 N N 1.111 119.960 118.700 0.250 0.000 2.696 15 N HA -0.204 4.536 4.740 0.001 0.000 0.256 15 N C -0.557 175.046 175.510 0.155 0.000 1.031 15 N CA 0.970 54.149 53.050 0.214 0.000 0.730 15 N CB -1.179 37.378 38.487 0.117 0.000 0.894 15 N HN 0.659 nan 8.380 nan 0.000 0.544 16 D N 0.126 120.592 120.400 0.111 0.000 2.552 16 D HA 0.164 4.805 4.640 0.001 0.000 0.285 16 D C 0.925 177.144 176.300 -0.135 0.000 1.206 16 D CA -0.319 53.684 54.000 0.005 0.000 0.826 16 D CB 0.231 41.036 40.800 0.007 0.000 1.179 16 D HN 0.473 nan 8.370 nan 0.000 0.508 17 Q N 1.504 121.146 119.800 -0.262 0.000 2.135 17 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 17 Q C 1.555 177.268 176.000 -0.479 0.000 0.981 17 Q CA 1.837 57.204 55.803 -0.726 0.000 0.856 17 Q CB 0.221 28.401 28.738 -0.931 0.000 0.902 17 Q HN 0.454 nan 8.270 nan 0.000 0.425 18 A N 0.569 123.243 122.820 -0.243 0.000 1.898 18 A HA -0.176 4.145 4.320 0.001 0.000 0.216 18 A C 1.371 178.849 177.584 -0.177 0.000 1.181 18 A CA 1.798 53.738 52.037 -0.162 0.000 0.620 18 A CB -0.332 18.628 19.000 -0.067 0.000 0.819 18 A HN 0.613 nan 8.150 nan 0.000 0.442 19 N N -1.183 117.419 118.700 -0.163 0.000 2.227 19 N HA 0.102 4.843 4.740 0.001 0.000 0.196 19 N C -0.381 175.027 175.510 -0.169 0.000 1.142 19 N CA 0.089 53.056 53.050 -0.138 0.000 0.887 19 N CB 0.533 38.973 38.487 -0.078 0.000 1.022 19 N HN 0.279 nan 8.380 nan 0.000 0.500 20 N N 0.588 119.163 118.700 -0.209 0.000 2.664 20 N HA 0.123 4.864 4.740 0.001 0.000 0.287 20 N C -2.368 172.980 175.510 -0.269 0.000 1.869 20 N CA -0.610 52.323 53.050 -0.194 0.000 0.832 20 N CB 1.583 40.017 38.487 -0.088 0.000 1.293 20 N HN 0.123 nan 8.380 nan 0.000 0.498 21 P HA -0.072 nan 4.420 nan 0.000 0.230 21 P C 0.577 177.647 177.300 -0.382 0.000 1.158 21 P CA 0.987 63.661 63.100 -0.711 0.000 0.769 21 P CB 0.208 30.845 31.700 -1.773 0.000 0.807 22 D N -1.062 119.172 120.400 -0.277 0.000 2.349 22 D HA -0.011 4.630 4.640 0.001 0.000 0.224 22 D C 0.272 176.480 176.300 -0.154 0.000 1.029 22 D CA 0.405 54.334 54.000 -0.118 0.000 0.879 22 D CB 0.097 40.856 40.800 -0.068 0.000 0.906 22 D HN 0.166 nan 8.370 nan 0.000 0.528 23 E N -0.007 120.123 120.200 -0.115 0.000 2.263 23 E HA 0.198 4.549 4.350 0.001 0.000 0.264 23 E C -0.436 176.153 176.600 -0.019 0.000 0.923 23 E CA -0.901 55.434 56.400 -0.109 0.000 0.802 23 E CB 0.890 30.592 29.700 0.003 0.000 1.228 23 E HN 0.129 nan 8.360 nan 0.000 0.417 24 W N 2.325 123.628 121.300 0.004 0.000 2.343 24 W HA 0.001 4.661 4.660 0.001 0.000 0.337 24 W C 0.441 177.007 176.519 0.079 0.000 1.320 24 W CA 0.004 57.283 57.345 -0.110 0.000 1.290 24 W CB -0.025 29.410 29.460 -0.042 0.000 1.206 24 W HN 0.325 nan 8.180 nan 0.000 0.565 25 F N 1.475 121.567 119.950 0.236 0.000 2.643 25 F HA 0.795 5.323 4.527 0.001 0.000 0.314 25 F C -1.220 174.734 175.800 0.257 0.000 1.096 25 F CA -2.151 55.960 58.000 0.186 0.000 0.953 25 F CB 0.851 39.911 39.000 0.100 0.000 1.345 25 F HN 0.049 nan 8.300 nan 0.000 0.468 26 I N 1.697 122.499 120.570 0.387 0.000 2.433 26 I HA 0.312 4.482 4.170 0.001 0.000 0.292 26 I C -1.634 174.755 176.117 0.454 0.000 1.001 26 I CA -0.551 60.930 61.300 0.302 0.000 1.119 26 I CB 1.872 39.883 38.000 0.017 0.000 1.289 26 I HN 0.794 nan 8.210 nan 0.000 0.438 27 W N 7.265 128.733 121.300 0.279 0.000 2.587 27 W HA 0.496 5.157 4.660 0.001 0.000 0.324 27 W C -1.054 175.575 176.519 0.184 0.000 1.040 27 W CA -0.298 57.205 57.345 0.264 0.000 1.222 27 W CB 1.332 30.955 29.460 0.271 0.000 1.381 27 W HN 0.436 nan 8.180 nan 0.000 0.483 28 Q N 4.479 124.027 119.800 -0.420 0.000 2.323 28 Q HA 0.656 4.997 4.340 0.001 0.000 0.271 28 Q C -0.013 175.476 176.000 -0.853 0.000 1.048 28 Q CA -0.528 55.016 55.803 -0.431 0.000 0.792 28 Q CB 1.962 30.588 28.738 -0.187 0.000 1.280 28 Q HN 0.567 nan 8.270 nan 0.000 0.441 29 A N 2.980 125.384 122.820 -0.693 0.000 2.070 29 A HA -0.053 4.267 4.320 0.001 0.000 0.220 29 A C 1.817 179.213 177.584 -0.314 0.000 1.159 29 A CA 1.627 53.309 52.037 -0.592 0.000 0.656 29 A CB -0.891 17.742 19.000 -0.612 0.000 0.800 29 A HN 0.989 nan 8.150 nan 0.000 0.453 30 G N -0.304 108.339 108.800 -0.262 0.000 2.448 30 G HA2 -0.196 3.765 3.960 0.001 0.000 0.219 30 G HA3 -0.196 3.765 3.960 0.001 0.000 0.219 30 G C 0.856 175.629 174.900 -0.212 0.000 1.127 30 G CA 1.082 46.070 45.100 -0.186 0.000 0.766 30 G HN 0.471 nan 8.290 nan 0.000 0.552 31 D N -1.002 119.212 120.400 -0.309 0.000 2.363 31 D HA 0.068 4.709 4.640 0.001 0.000 0.226 31 D C 0.466 176.314 176.300 -0.753 0.000 1.020 31 D CA 0.414 54.109 54.000 -0.509 0.000 0.892 31 D CB 0.067 40.481 40.800 -0.643 0.000 0.900 31 D HN 0.518 nan 8.370 nan 0.000 0.531 32 Y N -1.316 118.877 120.300 -0.179 0.000 2.717 32 Y HA 0.318 4.869 4.550 0.001 0.000 0.250 32 Y C 1.608 177.489 175.900 -0.031 0.000 1.149 32 Y CA -0.227 57.834 58.100 -0.066 0.000 1.211 32 Y CB 0.978 39.441 38.460 0.006 0.000 1.289 32 Y HN -0.049 nan 8.280 nan 0.000 0.552 33 G N 0.803 109.611 108.800 0.013 0.000 2.153 33 G HA2 -0.317 3.643 3.960 0.001 0.000 0.252 33 G HA3 -0.317 3.643 3.960 0.001 0.000 0.252 33 G C 0.844 175.757 174.900 0.021 0.000 0.994 33 G CA 1.033 46.140 45.100 0.012 0.000 0.698 33 G HN 0.484 nan 8.290 nan 0.000 0.521 34 I N 0.230 120.798 120.570 -0.002 0.000 2.628 34 I HA 0.213 4.384 4.170 0.001 0.000 0.255 34 I C 1.628 177.684 176.117 -0.102 0.000 1.119 34 I CA 1.466 62.742 61.300 -0.039 0.000 1.448 34 I CB 0.091 38.049 38.000 -0.070 0.000 1.133 34 I HN 0.519 nan 8.210 nan 0.000 0.438 35 S N -1.304 114.305 115.700 -0.152 0.000 2.800 35 S HA 0.415 4.886 4.470 0.001 0.000 0.293 35 S C 0.484 175.037 174.600 -0.079 0.000 1.209 35 S CA -0.098 58.052 58.200 -0.083 0.000 0.884 35 S CB 0.840 64.026 63.200 -0.024 0.000 1.244 35 S HN 0.082 nan 8.310 nan 0.000 0.540 36 G N 0.118 108.891 108.800 -0.045 0.000 3.088 36 G HA2 0.475 4.436 3.960 0.001 0.000 0.212 36 G HA3 0.475 4.436 3.960 0.001 0.000 0.212 36 G C 0.574 175.440 174.900 -0.058 0.000 1.173 36 G CA 0.164 45.235 45.100 -0.049 0.000 0.779 36 G HN 1.250 nan 8.290 nan 0.000 0.540 37 A N 0.668 123.448 122.820 -0.065 0.000 2.566 37 A HA 0.512 4.833 4.320 0.001 0.000 0.245 37 A C 0.570 178.107 177.584 -0.077 0.000 1.056 37 A CA 0.270 52.274 52.037 -0.054 0.000 0.757 37 A CB 0.043 19.022 19.000 -0.035 0.000 0.979 37 A HN 0.425 nan 8.150 nan 0.000 0.508 38 R N 2.293 122.763 120.500 -0.049 0.000 2.566 38 R HA 0.514 4.855 4.340 0.001 0.000 0.271 38 R C -2.106 174.180 176.300 -0.023 0.000 1.071 38 R CA -0.542 55.530 56.100 -0.046 0.000 0.915 38 R CB 1.884 32.158 30.300 -0.044 0.000 1.228 38 R HN 0.493 nan 8.270 nan 0.000 0.449 39 V N 3.775 123.684 119.914 -0.009 0.000 2.370 39 V HA 0.144 4.264 4.120 0.001 0.000 0.279 39 V C 1.182 177.297 176.094 0.035 0.000 1.029 39 V CA 0.011 62.319 62.300 0.014 0.000 0.870 39 V CB 1.563 33.400 31.823 0.023 0.000 0.984 39 V HN 1.016 nan 8.190 nan 0.000 0.451 40 S N 2.432 118.147 115.700 0.026 0.000 2.446 40 S HA 0.090 4.561 4.470 0.001 0.000 0.225 40 S C 0.354 174.974 174.600 0.034 0.000 1.016 40 S CA 0.346 58.559 58.200 0.022 0.000 0.943 40 S CB 0.151 63.354 63.200 0.005 0.000 0.786 40 S HN 0.757 nan 8.310 nan 0.000 0.508 41 D N -0.690 119.744 120.400 0.057 0.000 2.706 41 D HA 0.529 5.170 4.640 0.001 0.000 0.225 41 D C -1.498 174.841 176.300 0.065 0.000 1.241 41 D CA -0.732 53.289 54.000 0.035 0.000 0.784 41 D CB 1.555 42.391 40.800 0.060 0.000 1.521 41 D HN 0.306 nan 8.370 nan 0.000 0.461 42 Y N 0.366 120.579 120.300 -0.146 0.000 2.638 42 Y HA 0.878 5.429 4.550 0.001 0.000 0.335 42 Y C -0.252 175.252 175.900 -0.660 0.000 1.155 42 Y CA -0.565 57.269 58.100 -0.443 0.000 1.046 42 Y CB 1.316 39.571 38.460 -0.341 0.000 1.303 42 Y HN 0.636 nan 8.280 nan 0.000 0.460 43 G N -0.105 108.068 108.800 -1.045 0.000 2.317 43 G HA2 0.511 4.471 3.960 0.001 0.000 0.293 43 G HA3 0.511 4.471 3.960 0.001 0.000 0.293 43 G C -2.039 172.514 174.900 -0.578 0.000 1.287 43 G CA -0.266 44.399 45.100 -0.724 0.000 0.850 43 G HN 1.633 nan 8.290 nan 0.000 0.515 44 V N -1.785 118.070 119.914 -0.099 0.000 2.656 44 V HA 1.022 5.143 4.120 0.001 0.000 0.307 44 V C -0.512 175.637 176.094 0.091 0.000 1.051 44 V CA -0.701 61.620 62.300 0.035 0.000 0.893 44 V CB 1.433 33.314 31.823 0.097 0.000 0.999 44 V HN 1.546 nan 8.190 nan 0.000 0.426 45 R N 1.454 121.895 120.500 -0.098 0.000 2.604 45 R HA 0.575 4.916 4.340 0.001 0.000 0.270 45 R C -0.935 175.046 176.300 -0.532 0.000 1.052 45 R CA -0.420 55.547 56.100 -0.221 0.000 0.902 45 R CB 1.532 31.755 30.300 -0.127 0.000 1.233 45 R HN 0.638 nan 8.270 nan 0.000 0.455 46 D N 1.663 121.927 120.400 -0.227 0.000 2.751 46 D HA -0.196 4.445 4.640 0.001 0.000 0.233 46 D C 0.853 177.114 176.300 -0.064 0.000 1.149 46 D CA 2.303 56.233 54.000 -0.117 0.000 0.682 46 D CB -1.115 39.679 40.800 -0.009 0.000 1.068 46 D HN 1.192 nan 8.370 nan 0.000 0.429 47 G N -0.804 107.971 108.800 -0.041 0.000 2.157 47 G HA2 -0.290 3.671 3.960 0.001 0.000 0.248 47 G HA3 -0.290 3.671 3.960 0.001 0.000 0.248 47 G C 0.021 175.074 174.900 0.255 0.000 0.979 47 G CA 0.702 45.869 45.100 0.110 0.000 0.650 47 G HN 0.788 nan 8.290 nan 0.000 0.529 48 Y N -1.975 118.476 120.300 0.253 0.000 2.581 48 Y HA 0.856 5.406 4.550 0.001 0.000 0.345 48 Y C -0.024 175.957 175.900 0.135 0.000 1.036 48 Y CA -1.918 56.344 58.100 0.270 0.000 1.042 48 Y CB 0.857 39.536 38.460 0.366 0.000 1.289 48 Y HN 0.802 nan 8.280 nan 0.000 0.471 49 A N 2.370 125.157 122.820 -0.054 0.000 2.327 49 A HA 0.643 4.963 4.320 0.001 0.000 0.283 49 A C -1.500 176.155 177.584 0.118 0.000 1.127 49 A CA -0.516 51.325 52.037 -0.327 0.000 0.810 49 A CB -0.261 18.035 19.000 -1.173 0.000 1.066 49 A HN 0.951 nan 8.150 nan 0.000 0.492 50 Y N -0.499 119.756 120.300 -0.075 0.000 2.462 50 Y HA 0.802 5.353 4.550 0.001 0.000 0.346 50 Y C -1.071 174.665 175.900 -0.273 0.000 0.976 50 Y CA -1.714 56.244 58.100 -0.236 0.000 1.044 50 Y CB 1.159 39.520 38.460 -0.165 0.000 1.230 50 Y HN 0.415 nan 8.280 nan 0.000 0.455 51 I N 3.594 123.990 120.570 -0.290 0.000 2.468 51 I HA 0.283 4.454 4.170 0.001 0.000 0.285 51 I C -0.866 175.161 176.117 -0.149 0.000 1.039 51 I CA -0.676 60.486 61.300 -0.230 0.000 1.074 51 I CB 2.361 40.171 38.000 -0.317 0.000 1.228 51 I HN 0.741 nan 8.210 nan 0.000 0.436 52 T N 7.089 121.616 114.554 -0.046 0.000 2.733 52 T HA 0.520 4.871 4.350 0.001 0.000 0.294 52 T C 0.089 174.771 174.700 -0.031 0.000 0.956 52 T CA -0.213 61.862 62.100 -0.041 0.000 0.987 52 T CB 0.438 69.312 68.868 0.011 0.000 0.920 52 T HN 0.260 nan 8.240 nan 0.000 0.470 53 I N 2.876 123.417 120.570 -0.048 0.000 2.325 53 I HA 0.329 4.500 4.170 0.001 0.000 0.291 53 I C 1.249 177.349 176.117 -0.027 0.000 1.019 53 I CA -0.489 60.791 61.300 -0.033 0.000 1.302 53 I CB 1.346 39.324 38.000 -0.037 0.000 1.401 53 I HN 0.731 nan 8.210 nan 0.000 0.485 54 A N 4.535 127.342 122.820 -0.020 0.000 1.956 54 A HA 0.034 4.355 4.320 0.001 0.000 0.212 54 A C 0.648 178.219 177.584 -0.022 0.000 1.188 54 A CA 0.840 52.864 52.037 -0.020 0.000 0.675 54 A CB 0.141 19.131 19.000 -0.017 0.000 0.845 54 A HN 0.700 nan 8.150 nan 0.000 0.455 55 D N -1.479 118.907 120.400 -0.023 0.000 2.736 55 D HA 0.282 4.922 4.640 0.001 0.000 0.243 55 D C -2.630 173.658 176.300 -0.019 0.000 1.304 55 D CA -1.434 52.552 54.000 -0.023 0.000 0.934 55 D CB 2.147 42.932 40.800 -0.025 0.000 1.382 55 D HN -0.028 nan 8.370 nan 0.000 0.571 56 P HA 0.176 nan 4.420 nan 0.000 0.245 56 P C 0.833 178.124 177.300 -0.014 0.000 1.206 56 P CA 0.575 63.664 63.100 -0.019 0.000 0.781 56 P CB 0.436 32.118 31.700 -0.030 0.000 0.994 57 G N 0.596 109.397 108.800 0.002 0.000 2.698 57 G HA2 -0.218 3.743 3.960 0.001 0.000 0.233 57 G HA3 -0.218 3.743 3.960 0.001 0.000 0.233 57 G C 0.452 175.320 174.900 -0.053 0.000 1.352 57 G CA 0.439 45.576 45.100 0.062 0.000 0.879 57 G HN 0.325 nan 8.290 nan 0.000 0.567 58 T N -3.113 111.338 114.554 -0.171 0.000 3.091 58 T HA 0.513 4.864 4.350 0.001 0.000 0.277 58 T C -0.001 174.382 174.700 -0.527 0.000 0.996 58 T CA 1.012 62.951 62.100 -0.268 0.000 0.897 58 T CB 0.756 69.554 68.868 -0.116 0.000 1.109 58 T HN 0.764 nan 8.240 nan 0.000 0.534 59 D N 0.745 120.556 120.400 -0.980 0.000 2.602 59 D HA 0.307 4.948 4.640 0.001 0.000 0.236 59 D C 1.231 177.154 176.300 -0.628 0.000 1.209 59 D CA -0.012 53.493 54.000 -0.825 0.000 0.831 59 D CB 2.412 42.580 40.800 -1.053 0.000 1.478 59 D HN 0.038 nan 8.370 nan 0.000 0.438 60 T N -1.214 113.165 114.554 -0.292 0.000 2.759 60 T HA -0.139 4.212 4.350 0.001 0.000 0.269 60 T C 1.752 176.452 174.700 -0.001 0.000 1.042 60 T CA 0.893 62.937 62.100 -0.094 0.000 1.140 60 T CB -0.353 68.523 68.868 0.015 0.000 0.864 60 T HN 0.662 nan 8.240 nan 0.000 0.455 61 W N 1.110 122.420 121.300 0.016 0.000 3.077 61 W HA 0.189 4.850 4.660 0.001 0.000 0.245 61 W C 1.121 177.818 176.519 0.296 0.000 1.316 61 W CA -0.131 57.258 57.345 0.072 0.000 1.537 61 W CB -1.186 28.244 29.460 -0.051 0.000 1.131 61 W HN 0.446 nan 8.180 nan 0.000 0.695 62 H N 1.206 120.117 119.070 -0.266 0.000 2.521 62 H HA 0.144 4.701 4.556 0.001 0.000 0.286 62 H C 0.176 175.577 175.328 0.122 0.000 1.034 62 H CA 0.703 56.675 56.048 -0.127 0.000 1.278 62 H CB 0.305 29.876 29.762 -0.319 0.000 1.386 62 H HN 0.044 nan 8.280 nan 0.000 0.567 63 I N 1.195 121.922 120.570 0.263 0.000 2.499 63 I HA 0.197 4.368 4.170 0.001 0.000 0.288 63 I C -0.940 175.348 176.117 0.286 0.000 1.048 63 I CA -0.496 60.951 61.300 0.244 0.000 1.062 63 I CB 2.310 40.384 38.000 0.123 0.000 1.238 63 I HN 0.007 nan 8.210 nan 0.000 0.426 64 Q N 5.076 125.086 119.800 0.351 0.000 2.347 64 Q HA 0.499 4.840 4.340 0.001 0.000 0.271 64 Q C -1.572 174.599 176.000 0.284 0.000 1.064 64 Q CA -0.750 55.229 55.803 0.293 0.000 0.800 64 Q CB 3.425 32.320 28.738 0.261 0.000 1.304 64 Q HN 0.486 nan 8.270 nan 0.000 0.438 65 F N 3.274 123.246 119.950 0.037 0.000 2.434 65 F HA 0.519 5.047 4.527 0.001 0.000 0.355 65 F C -1.315 174.497 175.800 0.020 0.000 1.115 65 F CA -0.638 57.338 58.000 -0.039 0.000 1.010 65 F CB 0.613 39.533 39.000 -0.134 0.000 1.234 65 F HN 0.468 nan 8.300 nan 0.000 0.439 66 N N 3.679 122.127 118.700 -0.420 0.000 2.405 66 N HA 0.490 5.230 4.740 0.001 0.000 0.285 66 N C -1.803 173.284 175.510 -0.704 0.000 1.262 66 N CA -0.773 51.953 53.050 -0.541 0.000 0.773 66 N CB 2.030 40.097 38.487 -0.700 0.000 1.490 66 N HN 0.646 nan 8.380 nan 0.000 0.486 67 Q N 0.188 119.686 119.800 -0.503 0.000 2.320 67 Q HA 0.321 4.662 4.340 0.001 0.000 0.272 67 Q C -1.420 174.571 176.000 -0.014 0.000 1.023 67 Q CA -0.656 54.907 55.803 -0.399 0.000 0.855 67 Q CB 1.434 29.585 28.738 -0.978 0.000 1.367 67 Q HN 0.438 nan 8.270 nan 0.000 0.406 68 W N 4.458 125.703 121.300 -0.092 0.000 2.158 68 W HA 0.419 5.079 4.660 0.001 0.000 0.339 68 W C 0.306 176.723 176.519 -0.170 0.000 1.294 68 W CA -0.294 57.003 57.345 -0.079 0.000 1.231 68 W CB 0.053 29.507 29.460 -0.009 0.000 1.143 68 W HN 0.512 nan 8.180 nan 0.000 0.571 69 I N 0.083 120.664 120.570 0.018 0.000 2.827 69 I HA 0.781 4.952 4.170 0.001 0.000 0.298 69 I C 0.067 176.095 176.117 -0.149 0.000 1.235 69 I CA -1.398 59.839 61.300 -0.104 0.000 1.021 69 I CB 1.864 39.746 38.000 -0.197 0.000 1.259 69 I HN 0.427 nan 8.210 nan 0.000 0.427 70 G N 5.422 114.119 108.800 -0.171 0.000 2.338 70 G HA2 0.700 4.661 3.960 0.001 0.000 0.298 70 G HA3 0.700 4.661 3.960 0.001 0.000 0.298 70 G C -0.954 173.735 174.900 -0.352 0.000 1.140 70 G CA -0.624 44.334 45.100 -0.237 0.000 0.860 70 G HN 0.593 nan 8.290 nan 0.000 0.470 71 L N 0.982 121.936 121.223 -0.449 0.000 2.388 71 L HA 0.396 4.737 4.340 0.001 0.000 0.264 71 L C -1.103 175.557 176.870 -0.349 0.000 0.998 71 L CA -1.174 53.347 54.840 -0.532 0.000 0.817 71 L CB 2.317 43.788 42.059 -0.979 0.000 1.338 71 L HN 0.433 nan 8.230 nan 0.000 0.414 72 Y N 1.160 121.501 120.300 0.067 0.000 2.316 72 Y HA 0.307 4.858 4.550 0.001 0.000 0.331 72 Y C 0.497 176.525 175.900 0.215 0.000 1.083 72 Y CA -0.381 57.793 58.100 0.123 0.000 1.206 72 Y CB 0.748 39.271 38.460 0.104 0.000 1.195 72 Y HN 0.342 nan 8.280 nan 0.000 0.497 73 R N 1.599 122.314 120.500 0.357 0.000 2.502 73 R HA 0.196 4.537 4.340 0.001 0.000 0.292 73 R C 1.113 177.492 176.300 0.131 0.000 0.998 73 R CA 1.237 57.464 56.100 0.211 0.000 1.056 73 R CB -0.210 30.143 30.300 0.088 0.000 0.939 73 R HN 1.086 nan 8.270 nan 0.000 0.411 74 G N 1.993 110.830 108.800 0.062 0.000 2.175 74 G HA2 -0.327 3.634 3.960 0.001 0.000 0.244 74 G HA3 -0.327 3.634 3.960 0.001 0.000 0.244 74 G C 0.076 174.975 174.900 -0.002 0.000 0.982 74 G CA 0.306 45.410 45.100 0.007 0.000 0.641 74 G HN 0.533 nan 8.290 nan 0.000 0.527 75 K N 0.762 121.191 120.400 0.048 0.000 2.123 75 K HA 0.641 4.962 4.320 0.001 0.000 0.259 75 K C -0.317 176.201 176.600 -0.137 0.000 0.960 75 K CA -0.279 55.972 56.287 -0.059 0.000 0.872 75 K CB 1.010 33.482 32.500 -0.046 0.000 1.079 75 K HN 0.012 nan 8.250 nan 0.000 0.440 76 T N 3.015 117.419 114.554 -0.251 0.000 2.837 76 T HA 0.367 4.718 4.350 0.001 0.000 0.285 76 T C -1.212 173.277 174.700 -0.352 0.000 0.984 76 T CA -0.199 61.790 62.100 -0.186 0.000 1.049 76 T CB 0.258 69.068 68.868 -0.096 0.000 0.947 76 T HN 0.357 nan 8.240 nan 0.000 0.472 77 Y N 0.359 120.684 120.300 0.042 0.000 2.602 77 Y HA 0.526 5.076 4.550 0.001 0.000 0.342 77 Y C 0.687 176.652 175.900 0.109 0.000 1.029 77 Y CA -1.015 57.137 58.100 0.087 0.000 1.080 77 Y CB 1.944 40.485 38.460 0.136 0.000 1.284 77 Y HN 0.434 nan 8.280 nan 0.000 0.485 78 T N 3.226 117.942 114.554 0.269 0.000 2.779 78 T HA 0.570 4.921 4.350 0.001 0.000 0.280 78 T C -0.561 174.267 174.700 0.213 0.000 0.987 78 T CA -0.491 61.737 62.100 0.214 0.000 0.966 78 T CB 0.283 69.243 68.868 0.154 0.000 0.933 78 T HN 0.305 nan 8.240 nan 0.000 0.442 79 I N 2.629 123.322 120.570 0.205 0.000 2.354 79 I HA 0.537 4.708 4.170 0.001 0.000 0.292 79 I C 0.286 176.627 176.117 0.373 0.000 0.989 79 I CA -0.368 61.065 61.300 0.221 0.000 1.188 79 I CB 1.557 39.589 38.000 0.053 0.000 1.342 79 I HN 0.491 nan 8.210 nan 0.000 0.457 80 S N 6.582 122.526 115.700 0.406 0.000 2.549 80 S HA 0.876 5.347 4.470 0.001 0.000 0.280 80 S C -1.087 173.881 174.600 0.614 0.000 1.109 80 S CA -0.473 57.965 58.200 0.397 0.000 0.905 80 S CB 1.273 64.604 63.200 0.218 0.000 1.081 80 S HN 0.460 nan 8.310 nan 0.000 0.477 81 F N 0.480 120.697 119.950 0.446 0.000 2.719 81 F HA 0.676 5.203 4.527 0.001 0.000 0.309 81 F C -1.423 174.681 175.800 0.507 0.000 1.138 81 F CA -1.107 57.193 58.000 0.500 0.000 0.943 81 F CB 0.863 40.252 39.000 0.648 0.000 1.304 81 F HN 0.410 nan 8.300 nan 0.000 0.445 82 K N 1.660 122.409 120.400 0.583 0.000 2.164 82 K HA 0.926 5.246 4.320 0.001 0.000 0.258 82 K C -1.058 176.008 176.600 0.777 0.000 0.951 82 K CA -1.002 55.601 56.287 0.527 0.000 0.844 82 K CB 2.086 34.775 32.500 0.316 0.000 1.099 82 K HN 1.007 nan 8.250 nan 0.000 0.435 83 A N 2.330 125.574 122.820 0.708 0.000 2.604 83 A HA 0.618 4.939 4.320 0.001 0.000 0.295 83 A C -1.578 176.042 177.584 0.060 0.000 1.067 83 A CA -0.921 51.307 52.037 0.317 0.000 0.683 83 A CB 1.489 20.589 19.000 0.167 0.000 1.281 83 A HN 0.809 nan 8.150 nan 0.000 0.407 84 K N -0.220 119.967 120.400 -0.356 0.000 2.507 84 K HA 0.925 5.246 4.320 0.001 0.000 0.284 84 K C -0.844 175.595 176.600 -0.270 0.000 1.038 84 K CA -0.377 55.678 56.287 -0.386 0.000 0.903 84 K CB 1.815 33.853 32.500 -0.769 0.000 1.531 84 K HN 2.029 nan 8.250 nan 0.000 0.430 85 A N 0.369 123.081 122.820 -0.179 0.000 2.594 85 A HA 0.392 4.713 4.320 0.001 0.000 0.295 85 A C -0.716 176.839 177.584 -0.049 0.000 1.071 85 A CA -0.668 51.324 52.037 -0.076 0.000 0.685 85 A CB 1.581 20.518 19.000 -0.106 0.000 1.285 85 A HN 0.756 nan 8.150 nan 0.000 0.405 86 D N 0.605 121.016 120.400 0.018 0.000 2.178 86 D HA 0.011 4.652 4.640 0.001 0.000 0.201 86 D C 0.415 176.689 176.300 -0.043 0.000 0.980 86 D CA 2.123 56.118 54.000 -0.008 0.000 0.842 86 D CB 0.137 40.945 40.800 0.015 0.000 0.948 86 D HN 0.528 nan 8.370 nan 0.000 0.472 87 T N 0.894 115.421 114.554 -0.044 0.000 2.876 87 T HA 0.415 4.766 4.350 0.001 0.000 0.289 87 T C -2.680 171.995 174.700 -0.040 0.000 1.014 87 T CA -1.507 60.568 62.100 -0.041 0.000 0.986 87 T CB 2.535 71.382 68.868 -0.034 0.000 1.021 87 T HN -0.259 nan 8.240 nan 0.000 0.458 88 P HA 0.349 nan 4.420 nan 0.000 0.264 88 P C -0.408 176.882 177.300 -0.016 0.000 1.193 88 P CA -0.156 62.931 63.100 -0.022 0.000 0.763 88 P CB 0.341 32.033 31.700 -0.012 0.000 0.810 89 R N 2.325 122.818 120.500 -0.011 0.000 2.765 89 R HA 0.580 4.921 4.340 0.001 0.000 0.277 89 R C -3.311 172.991 176.300 0.003 0.000 1.028 89 R CA -1.832 54.263 56.100 -0.008 0.000 0.860 89 R CB 0.454 30.742 30.300 -0.020 0.000 1.270 89 R HN 0.113 nan 8.270 nan 0.000 0.484 90 P HA 0.436 nan 4.420 nan 0.000 0.282 90 P C -0.640 176.676 177.300 0.027 0.000 1.259 90 P CA -0.654 62.459 63.100 0.021 0.000 0.826 90 P CB 1.253 32.968 31.700 0.024 0.000 1.064 91 I N -1.402 119.198 120.570 0.049 0.000 3.042 91 I HA 0.608 4.779 4.170 0.001 0.000 0.310 91 I C -0.802 175.379 176.117 0.106 0.000 1.117 91 I CA -1.184 60.172 61.300 0.094 0.000 1.003 91 I CB 2.230 40.321 38.000 0.153 0.000 1.228 91 I HN 0.026 nan 8.210 nan 0.000 0.443 92 N N 1.664 120.435 118.700 0.118 0.000 2.430 92 N HA 0.643 5.384 4.740 0.001 0.000 0.298 92 N C -1.248 174.321 175.510 0.099 0.000 1.130 92 N CA -0.550 52.546 53.050 0.076 0.000 0.894 92 N CB 2.697 41.201 38.487 0.028 0.000 1.209 92 N HN 0.552 nan 8.380 nan 0.000 0.503 93 V N 0.690 120.614 119.914 0.017 0.000 2.588 93 V HA 0.556 4.677 4.120 0.001 0.000 0.304 93 V C -1.123 174.913 176.094 -0.097 0.000 1.042 93 V CA -0.452 61.780 62.300 -0.114 0.000 0.877 93 V CB 1.076 32.889 31.823 -0.018 0.000 0.996 93 V HN 0.562 nan 8.190 nan 0.000 0.425 94 K N 6.568 126.872 120.400 -0.161 0.000 2.477 94 K HA 0.642 4.963 4.320 0.001 0.000 0.255 94 K C -1.675 174.871 176.600 -0.091 0.000 0.952 94 K CA -0.900 55.353 56.287 -0.056 0.000 0.826 94 K CB 2.462 34.895 32.500 -0.112 0.000 1.331 94 K HN 0.459 nan 8.250 nan 0.000 0.437 95 I N 4.135 124.692 120.570 -0.021 0.000 2.362 95 I HA 0.438 4.609 4.170 0.001 0.000 0.289 95 I C -0.312 175.807 176.117 0.004 0.000 0.994 95 I CA -0.578 60.656 61.300 -0.111 0.000 1.158 95 I CB 0.712 38.511 38.000 -0.335 0.000 1.315 95 I HN 0.595 nan 8.210 nan 0.000 0.451 96 L N 3.383 124.590 121.223 -0.026 0.000 2.479 96 L HA 0.617 4.957 4.340 0.001 0.000 0.255 96 L C -0.482 176.329 176.870 -0.098 0.000 1.026 96 L CA -1.058 53.705 54.840 -0.129 0.000 0.842 96 L CB 1.777 43.747 42.059 -0.148 0.000 1.444 96 L HN 0.409 nan 8.230 nan 0.000 0.409 97 Q N 1.468 121.117 119.800 -0.252 0.000 2.369 97 Q HA 0.019 4.359 4.340 0.001 0.000 0.295 97 Q C 0.064 175.951 176.000 -0.187 0.000 1.075 97 Q CA 0.540 56.190 55.803 -0.255 0.000 0.941 97 Q CB 0.443 28.840 28.738 -0.568 0.000 1.260 97 Q HN 0.772 nan 8.270 nan 0.000 0.417 98 N N 1.002 119.549 118.700 -0.255 0.000 2.313 98 N HA -0.015 4.726 4.740 0.001 0.000 0.207 98 N C -0.887 174.540 175.510 -0.138 0.000 1.141 98 N CA 0.061 52.986 53.050 -0.208 0.000 0.830 98 N CB 0.068 38.026 38.487 -0.881 0.000 1.008 98 N HN 0.650 nan 8.380 nan 0.000 0.481 99 H N -4.588 114.076 119.070 -0.678 0.000 3.014 99 H HA 0.357 4.914 4.556 0.001 0.000 0.337 99 H C -1.448 172.792 175.328 -1.813 0.000 1.320 99 H CA -1.150 54.221 56.048 -1.127 0.000 1.128 99 H CB 0.442 29.865 29.762 -0.565 0.000 1.862 99 H HN -0.100 nan 8.280 nan 0.000 0.536 100 D N 1.641 120.971 120.400 -1.783 0.000 2.493 100 D HA -0.012 4.628 4.640 0.001 0.000 0.240 100 D C -1.470 174.329 176.300 -0.836 0.000 1.142 100 D CA -0.911 52.239 54.000 -1.418 0.000 0.872 100 D CB 0.959 41.407 40.800 -0.586 0.000 1.173 100 D HN 0.557 nan 8.370 nan 0.000 0.467 101 P HA 0.095 nan 4.420 nan 0.000 0.254 101 P C -0.564 176.463 177.300 -0.455 0.000 1.494 101 P CA -0.203 62.574 63.100 -0.538 0.000 0.961 101 P CB -0.593 30.945 31.700 -0.271 0.000 1.493 102 W N -1.526 119.521 121.300 -0.421 0.000 4.706 102 W HA -0.179 4.481 4.660 0.001 0.000 0.366 102 W C -0.177 176.083 176.519 -0.432 0.000 1.382 102 W CA -0.072 57.016 57.345 -0.430 0.000 0.832 102 W CB -3.177 26.032 29.460 -0.418 0.000 2.504 102 W HN -0.086 nan 8.180 nan 0.000 1.403 103 T N 1.586 115.915 114.554 -0.375 0.000 2.871 103 T HA -0.026 4.325 4.350 0.001 0.000 0.296 103 T C 0.673 175.027 174.700 -0.577 0.000 0.998 103 T CA 0.144 61.976 62.100 -0.448 0.000 1.162 103 T CB 0.218 68.771 68.868 -0.525 0.000 0.947 103 T HN 0.163 nan 8.240 nan 0.000 0.536 104 N N 2.684 121.163 118.700 -0.370 0.000 2.406 104 N HA 0.133 4.874 4.740 0.001 0.000 0.251 104 N C 0.050 175.437 175.510 -0.205 0.000 1.069 104 N CA -0.415 52.472 53.050 -0.272 0.000 0.947 104 N CB 0.704 39.095 38.487 -0.160 0.000 1.111 104 N HN 0.570 nan 8.380 nan 0.000 0.497 105 Y N 1.229 121.551 120.300 0.036 0.000 2.365 105 Y HA 0.130 4.681 4.550 0.001 0.000 0.293 105 Y C 0.227 176.285 175.900 0.264 0.000 1.119 105 Y CA 0.235 58.423 58.100 0.147 0.000 1.203 105 Y CB 0.174 38.771 38.460 0.230 0.000 1.026 105 Y HN 0.446 nan 8.280 nan 0.000 0.549 106 F N -0.204 119.790 119.950 0.073 0.000 2.581 106 F HA 0.763 5.291 4.527 0.002 0.000 0.311 106 F C -1.282 174.443 175.800 -0.124 0.000 1.113 106 F CA -1.539 56.434 58.000 -0.045 0.000 0.935 106 F CB 1.392 40.189 39.000 -0.338 0.000 1.232 106 F HN -0.249 nan 8.300 nan 0.000 0.445 107 A N 5.504 127.847 122.820 -0.795 0.000 2.465 107 A HA 0.745 5.066 4.320 0.001 0.000 0.292 107 A C -1.819 175.319 177.584 -0.744 0.000 1.041 107 A CA -0.602 51.063 52.037 -0.620 0.000 0.718 107 A CB 1.727 20.553 19.000 -0.290 0.000 1.266 107 A HN 0.609 nan 8.150 nan 0.000 0.403 108 Q N 0.481 119.905 119.800 -0.628 0.000 2.416 108 Q HA 0.629 4.970 4.340 0.001 0.000 0.281 108 Q C -1.084 174.821 176.000 -0.158 0.000 1.067 108 Q CA -0.470 55.079 55.803 -0.424 0.000 0.809 108 Q CB 2.341 30.671 28.738 -0.680 0.000 1.418 108 Q HN 0.683 nan 8.270 nan 0.000 0.411 109 T N 0.940 115.464 114.554 -0.050 0.000 2.823 109 T HA 0.631 4.982 4.350 0.001 0.000 0.279 109 T C -0.200 174.553 174.700 0.088 0.000 0.998 109 T CA -0.603 61.512 62.100 0.025 0.000 0.994 109 T CB 1.227 70.106 68.868 0.017 0.000 0.960 109 T HN 0.423 nan 8.240 nan 0.000 0.448 110 V N 1.066 121.026 119.914 0.077 0.000 2.656 110 V HA 0.630 4.750 4.120 0.001 0.000 0.307 110 V C -0.588 175.522 176.094 0.026 0.000 1.051 110 V CA -1.286 61.035 62.300 0.034 0.000 0.893 110 V CB 1.593 33.245 31.823 -0.284 0.000 0.999 110 V HN 0.834 nan 8.190 nan 0.000 0.426 111 N N 4.149 122.907 118.700 0.097 0.000 2.422 111 N HA 0.588 5.329 4.740 0.001 0.000 0.264 111 N C -0.711 174.881 175.510 0.136 0.000 1.063 111 N CA -0.437 52.671 53.050 0.097 0.000 0.959 111 N CB 1.123 39.672 38.487 0.104 0.000 1.087 111 N HN 0.666 nan 8.380 nan 0.000 0.483 112 L N 1.451 122.721 121.223 0.078 0.000 2.343 112 L HA 0.532 4.873 4.340 0.001 0.000 0.275 112 L C 0.944 177.836 176.870 0.036 0.000 1.056 112 L CA -0.658 54.231 54.840 0.082 0.000 0.804 112 L CB 1.328 43.387 42.059 -0.000 0.000 1.203 112 L HN 0.590 nan 8.230 nan 0.000 0.440 113 T N -1.987 112.578 114.554 0.019 0.000 2.807 113 T HA 0.537 4.888 4.350 0.001 0.000 0.277 113 T C 0.698 175.340 174.700 -0.096 0.000 1.006 113 T CA -0.134 61.950 62.100 -0.028 0.000 1.006 113 T CB 1.645 70.504 68.868 -0.014 0.000 1.274 113 T HN 0.539 nan 8.240 nan 0.000 0.569 114 A N -0.081 122.673 122.820 -0.111 0.000 2.239 114 A HA 0.209 4.530 4.320 0.001 0.000 0.209 114 A C 0.256 177.695 177.584 -0.243 0.000 1.171 114 A CA 0.309 52.238 52.037 -0.179 0.000 0.768 114 A CB -0.723 18.197 19.000 -0.134 0.000 0.790 114 A HN 0.766 nan 8.150 nan 0.000 0.478 115 D N -1.228 119.067 120.400 -0.176 0.000 2.217 115 D HA 0.291 4.932 4.640 0.001 0.000 0.243 115 D C -0.701 175.525 176.300 -0.123 0.000 1.054 115 D CA -0.356 53.561 54.000 -0.138 0.000 0.838 115 D CB 0.625 41.395 40.800 -0.050 0.000 1.162 115 D HN 0.362 nan 8.370 nan 0.000 0.472 116 W N 1.746 122.980 121.300 -0.110 0.000 2.343 116 W HA 0.034 4.696 4.660 0.003 0.000 0.337 116 W C 0.887 177.354 176.519 -0.087 0.000 1.320 116 W CA 0.143 57.434 57.345 -0.089 0.000 1.290 116 W CB 0.499 29.899 29.460 -0.099 0.000 1.206 116 W HN 0.003 nan 8.180 nan 0.000 0.565 117 Q N 1.724 121.634 119.800 0.183 0.000 2.456 117 Q HA 0.473 4.814 4.340 0.001 0.000 0.283 117 Q C -0.724 175.129 176.000 -0.244 0.000 1.084 117 Q CA -0.879 54.862 55.803 -0.103 0.000 0.801 117 Q CB 2.073 30.639 28.738 -0.287 0.000 1.434 117 Q HN 0.262 nan 8.270 nan 0.000 0.419 118 T N 1.173 115.447 114.554 -0.466 0.000 2.855 118 T HA 0.740 5.091 4.350 0.001 0.000 0.281 118 T C -0.752 173.457 174.700 -0.819 0.000 1.007 118 T CA -0.298 61.546 62.100 -0.426 0.000 1.009 118 T CB 0.319 69.066 68.868 -0.203 0.000 0.983 118 T HN 0.250 nan 8.240 nan 0.000 0.455 119 F N 1.114 120.841 119.950 -0.370 0.000 2.539 119 F HA 0.556 5.084 4.527 0.002 0.000 0.318 119 F C 0.403 175.919 175.800 -0.473 0.000 1.135 119 F CA -0.781 56.919 58.000 -0.500 0.000 0.915 119 F CB 2.281 40.892 39.000 -0.648 0.000 1.176 119 F HN 0.378 nan 8.300 nan 0.000 0.440 120 T N 3.709 118.020 114.554 -0.405 0.000 2.928 120 T HA 0.658 5.009 4.350 0.001 0.000 0.296 120 T C -1.315 173.167 174.700 -0.363 0.000 1.000 120 T CA -0.664 61.309 62.100 -0.212 0.000 0.989 120 T CB 0.913 69.727 68.868 -0.090 0.000 1.005 120 T HN 0.222 nan 8.240 nan 0.000 0.442 121 F N 1.609 121.693 119.950 0.223 0.000 2.556 121 F HA 0.518 5.046 4.527 0.002 0.000 0.314 121 F C 0.973 176.890 175.800 0.195 0.000 1.106 121 F CA -1.039 57.118 58.000 0.262 0.000 0.911 121 F CB 1.819 41.077 39.000 0.431 0.000 1.190 121 F HN 0.533 nan 8.300 nan 0.000 0.448 122 T N -0.566 114.215 114.554 0.379 0.000 2.904 122 T HA 0.506 4.857 4.350 0.001 0.000 0.290 122 T C -1.304 173.615 174.700 0.365 0.000 1.018 122 T CA -0.387 61.889 62.100 0.294 0.000 1.075 122 T CB 1.484 70.476 68.868 0.207 0.000 0.986 122 T HN 0.595 nan 8.240 nan 0.000 0.523 123 Y N 0.164 120.552 120.300 0.147 0.000 2.390 123 Y HA 0.436 4.987 4.550 0.001 0.000 0.324 123 Y C -1.215 174.794 175.900 0.182 0.000 1.151 123 Y CA -0.773 57.407 58.100 0.134 0.000 1.053 123 Y CB 1.556 39.959 38.460 -0.095 0.000 1.277 123 Y HN 0.888 nan 8.280 nan 0.000 0.432 124 T N 5.676 119.970 114.554 -0.432 0.000 2.758 124 T HA 0.163 4.513 4.350 0.001 0.000 0.285 124 T C -1.078 173.186 174.700 -0.726 0.000 0.981 124 T CA -0.313 61.538 62.100 -0.415 0.000 0.965 124 T CB -0.007 68.767 68.868 -0.155 0.000 0.927 124 T HN 0.591 nan 8.240 nan 0.000 0.448 125 H N 5.295 123.989 119.070 -0.627 0.000 2.899 125 H HA 0.267 4.824 4.556 0.002 0.000 0.303 125 H C -2.301 172.876 175.328 -0.251 0.000 1.042 125 H CA -1.466 54.322 56.048 -0.432 0.000 1.479 125 H CB 0.389 30.091 29.762 -0.099 0.000 1.493 125 H HN 0.287 nan 8.280 nan 0.000 0.534 126 P HA -0.067 nan 4.420 nan 0.000 0.267 126 P C 0.426 177.563 177.300 -0.273 0.000 1.200 126 P CA -0.023 62.893 63.100 -0.306 0.000 0.772 126 P CB 0.768 32.299 31.700 -0.282 0.000 0.855 127 D N 1.033 121.347 120.400 -0.145 0.000 2.221 127 D HA -0.158 4.483 4.640 0.001 0.000 0.204 127 D C 0.845 177.084 176.300 -0.101 0.000 0.982 127 D CA 1.567 55.511 54.000 -0.093 0.000 0.857 127 D CB -0.276 40.491 40.800 -0.055 0.000 0.934 127 D HN 0.547 nan 8.370 nan 0.000 0.475 128 D N -0.847 119.476 120.400 -0.129 0.000 2.501 128 D HA 0.232 4.873 4.640 0.001 0.000 0.224 128 D C 0.324 176.536 176.300 -0.147 0.000 1.202 128 D CA -0.385 53.554 54.000 -0.101 0.000 0.829 128 D CB -0.379 40.389 40.800 -0.053 0.000 1.023 128 D HN -0.008 nan 8.370 nan 0.000 0.499 129 A N 0.361 122.977 122.820 -0.340 0.000 2.366 129 A HA 0.288 4.608 4.320 0.001 0.000 0.249 129 A C 0.156 177.592 177.584 -0.246 0.000 1.084 129 A CA -0.334 51.378 52.037 -0.541 0.000 0.794 129 A CB 0.243 18.354 19.000 -1.481 0.000 1.034 129 A HN 0.056 nan 8.150 nan 0.000 0.491 130 D N 0.491 120.848 120.400 -0.072 0.000 2.423 130 D HA 0.092 4.733 4.640 0.001 0.000 0.238 130 D C 1.016 177.364 176.300 0.081 0.000 1.142 130 D CA 0.261 54.282 54.000 0.036 0.000 0.884 130 D CB 0.616 41.483 40.800 0.111 0.000 1.199 130 D HN 0.626 nan 8.370 nan 0.000 0.438 131 E N -0.255 119.959 120.200 0.023 0.000 2.299 131 E HA 0.020 4.371 4.350 0.001 0.000 0.193 131 E C -0.077 176.467 176.600 -0.092 0.000 0.998 131 E CA 0.473 56.862 56.400 -0.019 0.000 0.851 131 E CB 0.548 30.214 29.700 -0.057 0.000 0.795 131 E HN 0.122 nan 8.360 nan 0.000 0.492 132 V N 2.256 122.116 119.914 -0.089 0.000 2.444 132 V HA 0.249 4.369 4.120 0.001 0.000 0.294 132 V C 0.149 176.133 176.094 -0.183 0.000 1.022 132 V CA -0.631 61.581 62.300 -0.146 0.000 0.850 132 V CB 1.398 33.132 31.823 -0.148 0.000 0.992 132 V HN -0.020 nan 8.190 nan 0.000 0.426 133 V N 2.739 122.542 119.914 -0.184 0.000 3.119 133 V HA 0.821 4.942 4.120 0.001 0.000 0.309 133 V C -1.036 174.927 176.094 -0.218 0.000 1.304 133 V CA -0.865 61.344 62.300 -0.150 0.000 1.057 133 V CB 2.022 33.876 31.823 0.051 0.000 1.150 133 V HN 0.918 nan 8.190 nan 0.000 0.474 134 Q N 0.326 120.041 119.800 -0.142 0.000 2.389 134 Q HA 0.694 5.034 4.340 0.001 0.000 0.277 134 Q C -1.232 174.686 176.000 -0.138 0.000 1.082 134 Q CA -0.716 55.033 55.803 -0.091 0.000 0.810 134 Q CB 2.884 31.643 28.738 0.034 0.000 1.374 134 Q HN 0.925 nan 8.270 nan 0.000 0.422 135 I N 1.574 122.024 120.570 -0.200 0.000 2.428 135 I HA 0.386 4.556 4.170 0.001 0.000 0.289 135 I C -0.949 174.984 176.117 -0.306 0.000 1.019 135 I CA -0.111 61.014 61.300 -0.292 0.000 1.351 135 I CB 1.393 39.190 38.000 -0.338 0.000 1.412 135 I HN 0.754 nan 8.210 nan 0.000 0.513 136 S N 6.673 122.147 115.700 -0.377 0.000 2.614 136 S HA 0.546 5.017 4.470 0.001 0.000 0.288 136 S C -1.088 173.258 174.600 -0.424 0.000 1.137 136 S CA -0.526 57.495 58.200 -0.298 0.000 0.992 136 S CB 0.601 63.707 63.200 -0.157 0.000 1.026 136 S HN 0.417 nan 8.310 nan 0.000 0.486 137 F N 2.999 122.908 119.950 -0.070 0.000 2.391 137 F HA 0.398 4.925 4.527 0.001 0.000 0.359 137 F C 0.821 176.657 175.800 0.061 0.000 1.122 137 F CA -0.592 57.387 58.000 -0.034 0.000 1.120 137 F CB 1.224 40.159 39.000 -0.108 0.000 1.142 137 F HN 0.501 nan 8.300 nan 0.000 0.483 138 E N 4.915 125.245 120.200 0.216 0.000 2.130 138 E HA 0.279 4.630 4.350 0.001 0.000 0.284 138 E C 0.177 176.882 176.600 0.175 0.000 1.018 138 E CA -0.138 56.370 56.400 0.180 0.000 0.817 138 E CB 1.155 30.936 29.700 0.135 0.000 1.078 138 E HN 0.681 nan 8.360 nan 0.000 0.396 139 L N 1.987 123.306 121.223 0.161 0.000 2.766 139 L HA 0.262 4.603 4.340 0.001 0.000 0.242 139 L C 1.122 178.026 176.870 0.057 0.000 1.136 139 L CA -0.390 54.518 54.840 0.114 0.000 0.933 139 L CB 0.340 42.468 42.059 0.115 0.000 1.241 139 L HN 0.454 nan 8.230 nan 0.000 0.522 140 G N -0.274 108.554 108.800 0.047 0.000 2.616 140 G HA2 0.278 4.239 3.960 0.001 0.000 0.268 140 G HA3 0.278 4.239 3.960 0.001 0.000 0.268 140 G C 0.522 175.390 174.900 -0.054 0.000 1.213 140 G CA 0.391 45.485 45.100 -0.011 0.000 0.926 140 G HN 0.356 nan 8.290 nan 0.000 0.523 141 E N -1.938 118.209 120.200 -0.089 0.000 4.795 141 E HA -0.204 4.146 4.350 0.001 0.000 0.162 141 E C 1.251 177.816 176.600 -0.059 0.000 1.142 141 E CA 1.379 57.718 56.400 -0.100 0.000 2.419 141 E CB -1.646 27.979 29.700 -0.126 0.000 1.740 141 E HN 0.971 nan 8.360 nan 0.000 0.493 142 G N 0.037 108.813 108.800 -0.040 0.000 2.611 142 G HA2 0.397 4.358 3.960 0.001 0.000 0.273 142 G HA3 0.397 4.358 3.960 0.001 0.000 0.273 142 G C -0.230 174.653 174.900 -0.029 0.000 1.305 142 G CA 0.338 45.421 45.100 -0.029 0.000 1.010 142 G HN 0.188 nan 8.290 nan 0.000 0.509 143 T N 0.588 115.126 114.554 -0.027 0.000 2.933 143 T HA 0.346 4.697 4.350 0.001 0.000 0.306 143 T C 0.792 175.472 174.700 -0.033 0.000 1.045 143 T CA 0.510 62.593 62.100 -0.029 0.000 1.143 143 T CB 0.717 69.568 68.868 -0.028 0.000 1.003 143 T HN 0.829 nan 8.240 nan 0.000 0.540 144 A N 3.538 126.339 122.820 -0.032 0.000 2.444 144 A HA 0.524 4.844 4.320 0.001 0.000 0.273 144 A C 0.747 178.306 177.584 -0.040 0.000 1.136 144 A CA -0.042 51.974 52.037 -0.034 0.000 0.799 144 A CB -0.041 18.941 19.000 -0.029 0.000 1.081 144 A HN 0.873 nan 8.150 nan 0.000 0.509 145 T N 0.866 115.389 114.554 -0.053 0.000 2.661 145 T HA 0.533 4.884 4.350 0.001 0.000 0.305 145 T C -0.488 174.151 174.700 -0.100 0.000 1.441 145 T CA -0.213 61.848 62.100 -0.064 0.000 0.999 145 T CB 1.100 69.932 68.868 -0.061 0.000 1.650 145 T HN 0.506 nan 8.240 nan 0.000 0.489 146 T N 2.042 116.516 114.554 -0.134 0.000 2.799 146 T HA 0.676 5.027 4.350 0.001 0.000 0.286 146 T C -0.362 174.108 174.700 -0.383 0.000 0.973 146 T CA -0.321 61.616 62.100 -0.272 0.000 1.035 146 T CB 0.117 68.790 68.868 -0.324 0.000 0.932 146 T HN 0.386 nan 8.240 nan 0.000 0.469 147 I N 2.961 123.244 120.570 -0.478 0.000 2.530 147 I HA 0.486 4.657 4.170 0.001 0.000 0.297 147 I C -1.118 174.580 176.117 -0.698 0.000 1.011 147 I CA -1.069 59.941 61.300 -0.483 0.000 1.107 147 I CB 1.591 39.386 38.000 -0.341 0.000 1.285 147 I HN 0.575 nan 8.210 nan 0.000 0.436 148 Y N 4.520 124.471 120.300 -0.582 0.000 2.462 148 Y HA 0.640 5.191 4.550 0.001 0.000 0.346 148 Y C -0.717 174.840 175.900 -0.570 0.000 0.976 148 Y CA -0.826 57.002 58.100 -0.454 0.000 1.044 148 Y CB 1.778 39.895 38.460 -0.570 0.000 1.230 148 Y HN 0.263 nan 8.280 nan 0.000 0.455 149 F N 0.931 121.009 119.950 0.212 0.000 2.576 149 F HA 0.573 5.100 4.527 0.001 0.000 0.313 149 F C -0.578 175.486 175.800 0.439 0.000 1.078 149 F CA -0.818 57.340 58.000 0.263 0.000 0.921 149 F CB 2.216 41.166 39.000 -0.083 0.000 1.232 149 F HN 0.392 nan 8.300 nan 0.000 0.459 150 D N -0.023 120.819 120.400 0.737 0.000 2.622 150 D HA 0.240 4.881 4.640 0.001 0.000 0.255 150 D C -1.381 175.218 176.300 0.499 0.000 1.246 150 D CA -0.236 54.122 54.000 0.597 0.000 0.795 150 D CB 1.627 42.502 40.800 0.124 0.000 1.369 150 D HN 0.568 nan 8.370 nan 0.000 0.425 151 D N 0.522 121.138 120.400 0.361 0.000 2.697 151 D HA -0.115 4.525 4.640 0.001 0.000 0.238 151 D C -0.345 176.162 176.300 0.345 0.000 1.152 151 D CA 0.533 54.686 54.000 0.255 0.000 0.666 151 D CB -1.090 39.808 40.800 0.163 0.000 1.037 151 D HN 0.078 nan 8.370 nan 0.000 0.423 152 V N 0.982 121.136 119.914 0.400 0.000 2.455 152 V HA 0.397 4.518 4.120 0.001 0.000 0.273 152 V C 1.101 177.387 176.094 0.321 0.000 1.045 152 V CA 0.292 62.882 62.300 0.484 0.000 0.976 152 V CB 1.441 33.644 31.823 0.634 0.000 0.993 152 V HN 0.408 nan 8.190 nan 0.000 0.475 153 T N 1.810 116.544 114.554 0.301 0.000 2.909 153 T HA 0.753 5.103 4.350 0.001 0.000 0.299 153 T C -0.980 173.824 174.700 0.173 0.000 1.073 153 T CA -0.768 61.447 62.100 0.193 0.000 0.999 153 T CB 1.939 70.904 68.868 0.160 0.000 1.098 153 T HN 0.232 nan 8.240 nan 0.000 0.477 154 V N 2.368 122.343 119.914 0.102 0.000 2.419 154 V HA 0.616 4.737 4.120 0.001 0.000 0.287 154 V C -0.413 175.768 176.094 0.145 0.000 1.017 154 V CA -0.573 61.774 62.300 0.079 0.000 0.844 154 V CB 1.215 32.998 31.823 -0.067 0.000 1.011 154 V HN 1.110 nan 8.190 nan 0.000 0.429 155 S N 5.891 121.734 115.700 0.237 0.000 2.542 155 S HA 0.684 5.154 4.470 0.001 0.000 0.293 155 S C -2.821 171.937 174.600 0.264 0.000 1.089 155 S CA -1.322 57.021 58.200 0.239 0.000 0.961 155 S CB 2.486 65.771 63.200 0.141 0.000 1.062 155 S HN 0.456 nan 8.310 nan 0.000 0.483 156 P HA 0.089 nan 4.420 nan 0.000 0.266 156 P C -0.274 176.976 177.300 -0.082 0.000 1.195 156 P CA -0.110 62.898 63.100 -0.154 0.000 0.768 156 P CB 0.398 32.021 31.700 -0.129 0.000 0.838 157 Q N 0.000 119.719 119.800 -0.135 0.000 2.315 157 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 157 Q CA 0.000 55.770 55.803 -0.056 0.000 1.022 157 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481