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 1vql_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.823 174.900 -0.128 0.000 0.946 1 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 2 I N -1.781 118.684 120.570 -0.175 0.000 3.078 2 I HA 0.866 5.036 4.170 0.000 0.000 0.318 2 I C 0.012 175.985 176.117 -0.240 0.000 1.016 2 I CA -0.698 60.456 61.300 -0.244 0.000 1.130 2 I CB 1.880 39.647 38.000 -0.390 0.000 1.397 2 I HN 0.359 nan 8.210 nan 0.000 0.570 3 S N 0.561 116.118 115.700 -0.239 0.000 2.599 3 S HA 0.506 4.976 4.470 0.000 0.000 0.294 3 S C -1.068 173.396 174.600 -0.227 0.000 1.094 3 S CA -0.427 57.653 58.200 -0.200 0.000 0.931 3 S CB 1.180 64.331 63.200 -0.082 0.000 1.093 3 S HN 0.453 nan 8.310 nan 0.000 0.488 4 Y N 1.953 122.221 120.300 -0.054 0.000 2.717 4 Y HA -0.020 4.530 4.550 0.000 0.000 0.330 4 Y C 1.887 177.737 175.900 -0.084 0.000 1.217 4 Y CA 0.236 58.302 58.100 -0.057 0.000 1.506 4 Y CB 0.272 38.696 38.460 -0.060 0.000 1.268 4 Y HN 0.749 nan 8.280 nan 0.000 0.561 5 S N 0.545 116.259 115.700 0.024 0.000 2.605 5 S HA 0.314 4.784 4.470 0.000 0.000 0.217 5 S C 0.001 174.560 174.600 -0.069 0.000 0.958 5 S CA -0.264 57.934 58.200 -0.004 0.000 0.919 5 S CB -0.274 62.969 63.200 0.071 0.000 0.780 5 S HN 0.290 nan 8.310 nan 0.000 0.507 6 V N 1.440 121.261 119.914 -0.154 0.000 2.841 6 V HA 0.352 4.472 4.120 0.000 0.000 0.310 6 V C -0.481 175.543 176.094 -0.116 0.000 1.090 6 V CA -1.064 61.121 62.300 -0.192 0.000 0.930 6 V CB 2.199 33.761 31.823 -0.435 0.000 1.014 6 V HN 0.350 nan 8.190 nan 0.000 0.425 7 E N 2.168 122.320 120.200 -0.079 0.000 2.398 7 E HA 0.557 4.907 4.350 0.000 0.000 0.263 7 E C -0.210 176.340 176.600 -0.084 0.000 1.046 7 E CA -0.069 56.294 56.400 -0.063 0.000 0.908 7 E CB 1.140 30.816 29.700 -0.040 0.000 0.963 7 E HN 0.826 nan 8.360 nan 0.000 0.431 8 A N 2.861 125.628 122.820 -0.088 0.000 2.442 8 A HA 0.127 4.447 4.320 0.000 0.000 0.284 8 A C -1.030 176.512 177.584 -0.070 0.000 1.058 8 A CA -0.804 51.173 52.037 -0.099 0.000 0.738 8 A CB 1.152 20.053 19.000 -0.166 0.000 1.242 8 A HN 0.624 nan 8.150 nan 0.000 0.421 9 D N 5.303 125.676 120.400 -0.045 0.000 2.363 9 D HA 0.097 4.737 4.640 0.000 0.000 0.263 9 D C -1.111 175.187 176.300 -0.002 0.000 1.258 9 D CA -1.170 52.819 54.000 -0.017 0.000 0.907 9 D CB 1.219 42.017 40.800 -0.004 0.000 1.107 9 D HN 0.286 nan 8.370 nan 0.000 0.495 10 P HA -0.142 nan 4.420 nan 0.000 0.219 10 P C 0.532 177.903 177.300 0.117 0.000 1.146 10 P CA 0.786 63.910 63.100 0.039 0.000 0.808 10 P CB 0.478 32.190 31.700 0.020 0.000 0.779 11 D N -0.487 119.975 120.400 0.103 0.000 2.347 11 D HA -0.039 4.601 4.640 0.000 0.000 0.215 11 D C 1.431 177.912 176.300 0.302 0.000 0.976 11 D CA 1.461 55.549 54.000 0.145 0.000 0.884 11 D CB -0.206 40.636 40.800 0.070 0.000 0.915 11 D HN 0.347 nan 8.370 nan 0.000 0.526 12 T N -3.539 111.157 114.554 0.236 0.000 3.399 12 T HA 0.259 4.609 4.350 0.000 0.000 0.305 12 T C 0.203 174.807 174.700 -0.159 0.000 0.983 12 T CA -0.432 61.769 62.100 0.168 0.000 0.967 12 T CB 0.541 69.454 68.868 0.074 0.000 1.186 12 T HN -0.262 nan 8.240 nan 0.000 0.504 13 T N 1.585 116.054 114.554 -0.141 0.000 2.916 13 T HA 0.782 5.132 4.350 0.000 0.000 0.305 13 T C -1.479 173.098 174.700 -0.204 0.000 1.119 13 T CA -0.442 61.503 62.100 -0.257 0.000 1.008 13 T CB 1.838 70.624 68.868 -0.137 0.000 1.129 13 T HN 0.551 nan 8.240 nan 0.000 0.480 14 A N 2.677 125.359 122.820 -0.230 0.000 2.386 14 A HA 0.869 5.189 4.320 0.000 0.000 0.311 14 A C -0.790 176.737 177.584 -0.095 0.000 1.068 14 A CA -0.771 51.206 52.037 -0.099 0.000 0.743 14 A CB 1.267 20.221 19.000 -0.076 0.000 1.258 14 A HN 0.727 nan 8.150 nan 0.000 0.429 15 K N 0.032 120.386 120.400 -0.077 0.000 2.352 15 K HA 0.895 5.215 4.320 0.000 0.000 0.240 15 K C -0.682 175.960 176.600 0.070 0.000 1.017 15 K CA -0.601 55.636 56.287 -0.083 0.000 0.851 15 K CB 2.559 34.832 32.500 -0.378 0.000 1.261 15 K HN 1.126 nan 8.250 nan 0.000 0.451 16 A N 1.246 124.189 122.820 0.205 0.000 2.599 16 A HA 0.670 4.990 4.320 0.000 0.000 0.294 16 A C -1.635 176.066 177.584 0.195 0.000 1.055 16 A CA -0.726 51.417 52.037 0.178 0.000 0.683 16 A CB 1.361 20.416 19.000 0.091 0.000 1.278 16 A HN 0.582 nan 8.150 nan 0.000 0.412 17 M N 1.368 121.018 119.600 0.084 0.000 2.520 17 M HA 0.516 4.996 4.480 0.000 0.000 0.283 17 M C -1.616 174.656 176.300 -0.047 0.000 1.237 17 M CA -0.382 54.910 55.300 -0.013 0.000 0.885 17 M CB 2.339 34.883 32.600 -0.094 0.000 1.727 17 M HN 0.625 nan 8.290 nan 0.000 0.468 18 L N 2.167 123.341 121.223 -0.083 0.000 2.334 18 L HA 0.661 5.001 4.340 0.000 0.000 0.276 18 L C -0.576 176.254 176.870 -0.067 0.000 1.014 18 L CA -1.024 53.765 54.840 -0.085 0.000 0.815 18 L CB 1.634 43.610 42.059 -0.139 0.000 1.268 18 L HN 0.565 nan 8.230 nan 0.000 0.428 19 R N 1.982 122.452 120.500 -0.050 0.000 2.561 19 R HA 0.267 4.607 4.340 0.000 0.000 0.297 19 R C -0.366 175.914 176.300 -0.033 0.000 0.969 19 R CA -0.756 55.317 56.100 -0.045 0.000 0.879 19 R CB 1.627 31.901 30.300 -0.043 0.000 1.178 19 R HN 0.637 nan 8.270 nan 0.000 0.445 20 E N 1.377 121.557 120.200 -0.033 0.000 2.294 20 E HA -0.250 4.100 4.350 0.000 0.000 0.228 20 E C -0.334 176.257 176.600 -0.015 0.000 1.253 20 E CA 0.721 57.105 56.400 -0.027 0.000 0.716 20 E CB -0.470 29.213 29.700 -0.027 0.000 1.184 20 E HN 0.174 nan 8.360 nan 0.000 0.374 21 R N 0.929 121.425 120.500 -0.008 0.000 2.491 21 R HA 0.110 4.450 4.340 0.000 0.000 0.283 21 R C 0.514 176.824 176.300 0.015 0.000 1.072 21 R CA 0.193 56.297 56.100 0.007 0.000 1.048 21 R CB 0.430 30.737 30.300 0.013 0.000 0.983 21 R HN 0.315 nan 8.270 nan 0.000 0.450 22 Q N 4.191 124.001 119.800 0.017 0.000 2.566 22 Q HA 0.274 4.614 4.340 0.000 0.000 0.221 22 Q C 0.023 176.040 176.000 0.028 0.000 1.195 22 Q CA 0.022 55.834 55.803 0.015 0.000 0.967 22 Q CB 0.432 29.177 28.738 0.012 0.000 1.337 22 Q HN 0.472 nan 8.270 nan 0.000 0.553 23 M N -1.961 117.661 119.600 0.037 0.000 2.721 23 M HA 0.460 4.940 4.480 0.000 0.000 0.271 23 M C -0.555 175.760 176.300 0.025 0.000 1.259 23 M CA -1.070 54.261 55.300 0.052 0.000 0.835 23 M CB 1.748 34.410 32.600 0.103 0.000 1.689 23 M HN 0.056 nan 8.290 nan 0.000 0.470 24 S N 0.770 116.450 115.700 -0.033 0.000 2.546 24 S HA 0.075 4.545 4.470 0.000 0.000 0.290 24 S C 0.361 174.931 174.600 -0.051 0.000 1.262 24 S CA -0.255 57.833 58.200 -0.187 0.000 1.083 24 S CB -0.139 62.646 63.200 -0.692 0.000 0.859 24 S HN 0.642 nan 8.310 nan 0.000 0.495 25 F N 5.838 125.679 119.950 -0.181 0.000 2.146 25 F HA 0.070 4.597 4.527 0.000 0.000 0.298 25 F C 1.888 177.581 175.800 -0.179 0.000 1.096 25 F CA 1.544 59.466 58.000 -0.131 0.000 1.275 25 F CB -0.410 38.510 39.000 -0.133 0.000 1.008 25 F HN 0.681 nan 8.300 nan 0.000 0.480 26 K N -0.621 119.503 120.400 -0.461 0.000 2.103 26 K HA -0.213 4.107 4.320 0.000 0.000 0.207 26 K C 1.972 178.322 176.600 -0.416 0.000 1.048 26 K CA 2.011 57.901 56.287 -0.661 0.000 0.930 26 K CB -0.585 31.431 32.500 -0.807 0.000 0.716 26 K HN 0.520 nan 8.250 nan 0.000 0.444 27 H N -0.385 118.480 119.070 -0.342 0.000 2.357 27 H HA -0.014 4.542 4.556 0.000 0.000 0.301 27 H C 2.324 177.507 175.328 -0.242 0.000 1.082 27 H CA 0.757 56.636 56.048 -0.283 0.000 1.342 27 H CB 0.248 29.972 29.762 -0.063 0.000 1.389 27 H HN 0.096 nan 8.280 nan 0.000 0.511 28 S N 0.791 116.469 115.700 -0.038 0.000 2.370 28 S HA -0.146 4.324 4.470 0.000 0.000 0.226 28 S C 1.893 176.406 174.600 -0.145 0.000 1.033 28 S CA 1.192 59.405 58.200 0.022 0.000 1.011 28 S CB -0.062 63.273 63.200 0.225 0.000 0.852 28 S HN 0.409 nan 8.310 nan 0.000 0.457 29 K N 1.589 121.781 120.400 -0.347 0.000 2.063 29 K HA -0.062 4.258 4.320 0.000 0.000 0.208 29 K C 2.433 178.879 176.600 -0.256 0.000 1.048 29 K CA 1.293 57.376 56.287 -0.339 0.000 0.928 29 K CB -0.380 31.861 32.500 -0.431 0.000 0.713 29 K HN 0.347 nan 8.250 nan 0.000 0.442 30 A N 1.713 124.369 122.820 -0.275 0.000 1.877 30 A HA -0.149 4.171 4.320 0.000 0.000 0.216 30 A C 2.193 179.667 177.584 -0.183 0.000 1.186 30 A CA 1.340 53.238 52.037 -0.231 0.000 0.620 30 A CB -0.609 18.204 19.000 -0.311 0.000 0.822 30 A HN 0.174 nan 8.150 nan 0.000 0.443 31 I N -0.359 120.063 120.570 -0.247 0.000 2.202 31 I HA -0.262 3.908 4.170 0.000 0.000 0.242 31 I C 3.021 178.915 176.117 -0.371 0.000 1.091 31 I CA 0.964 62.051 61.300 -0.356 0.000 1.368 31 I CB -0.477 37.086 38.000 -0.728 0.000 1.058 31 I HN 0.370 nan 8.210 nan 0.000 0.410 32 A N 1.155 123.781 122.820 -0.324 0.000 1.859 32 A HA -0.309 4.011 4.320 0.000 0.000 0.217 32 A C 2.435 179.941 177.584 -0.129 0.000 1.198 32 A CA 2.306 54.283 52.037 -0.099 0.000 0.629 32 A CB -0.916 18.095 19.000 0.018 0.000 0.830 32 A HN 0.396 nan 8.150 nan 0.000 0.446 33 R N -0.479 119.929 120.500 -0.154 0.000 2.134 33 R HA -0.278 4.062 4.340 0.000 0.000 0.248 33 R C 2.067 178.269 176.300 -0.164 0.000 1.143 33 R CA 2.318 58.324 56.100 -0.157 0.000 0.957 33 R CB -0.309 29.885 30.300 -0.176 0.000 0.867 33 R HN 0.538 nan 8.270 nan 0.000 0.441 34 E N 0.693 120.785 120.200 -0.180 0.000 2.107 34 E HA -0.120 4.230 4.350 0.000 0.000 0.191 34 E C 1.840 178.261 176.600 -0.297 0.000 0.982 34 E CA 1.569 57.832 56.400 -0.229 0.000 0.809 34 E CB -0.138 29.439 29.700 -0.205 0.000 0.756 34 E HN 0.697 nan 8.360 nan 0.000 0.459 35 I N -2.161 118.271 120.570 -0.230 0.000 3.603 35 I HA 0.164 4.334 4.170 0.000 0.000 0.297 35 I C 0.892 176.944 176.117 -0.107 0.000 1.269 35 I CA -0.278 60.909 61.300 -0.188 0.000 1.361 35 I CB -0.128 37.823 38.000 -0.082 0.000 1.063 35 I HN -0.169 nan 8.210 nan 0.000 0.448 36 K N 2.334 122.676 120.400 -0.098 0.000 2.489 36 K HA 0.198 4.518 4.320 0.000 0.000 0.278 36 K C 1.159 177.716 176.600 -0.070 0.000 1.000 36 K CA 1.282 57.527 56.287 -0.070 0.000 1.012 36 K CB 0.274 32.724 32.500 -0.083 0.000 0.903 36 K HN 0.525 nan 8.250 nan 0.000 0.485 37 G N 3.049 111.822 108.800 -0.045 0.000 2.268 37 G HA2 -0.265 3.695 3.960 0.000 0.000 0.240 37 G HA3 -0.265 3.695 3.960 0.000 0.000 0.240 37 G C -0.107 174.768 174.900 -0.041 0.000 1.010 37 G CA 0.235 45.310 45.100 -0.042 0.000 0.618 37 G HN 0.613 nan 8.290 nan 0.000 0.516 38 K N 0.849 121.218 120.400 -0.051 0.000 2.120 38 K HA 0.520 4.840 4.320 0.000 0.000 0.245 38 K C 0.425 177.014 176.600 -0.018 0.000 1.024 38 K CA 0.067 56.329 56.287 -0.043 0.000 0.906 38 K CB 0.401 32.863 32.500 -0.062 0.000 1.051 38 K HN 0.120 nan 8.250 nan 0.000 0.491 39 T N 0.744 115.293 114.554 -0.007 0.000 2.882 39 T HA 0.132 4.482 4.350 0.000 0.000 0.287 39 T C 1.389 176.099 174.700 0.018 0.000 1.014 39 T CA -0.181 61.921 62.100 0.003 0.000 1.049 39 T CB 1.488 70.361 68.868 0.007 0.000 1.001 39 T HN 0.672 nan 8.240 nan 0.000 0.525 40 A N 2.367 125.201 122.820 0.022 0.000 1.873 40 A HA -0.020 4.300 4.320 0.000 0.000 0.218 40 A C 2.498 180.112 177.584 0.050 0.000 1.193 40 A CA 2.178 54.239 52.037 0.040 0.000 0.629 40 A CB -1.537 17.485 19.000 0.036 0.000 0.826 40 A HN 0.946 nan 8.150 nan 0.000 0.447 41 G N -0.592 108.234 108.800 0.043 0.000 2.469 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 41 G C 1.415 176.348 174.900 0.056 0.000 1.136 41 G CA 1.148 46.277 45.100 0.048 0.000 0.759 41 G HN 0.709 nan 8.290 nan 0.000 0.562 42 E N 0.559 120.788 120.200 0.049 0.000 2.047 42 E HA 0.020 4.370 4.350 0.000 0.000 0.191 42 E C 2.981 179.637 176.600 0.093 0.000 0.987 42 E CA 0.668 57.102 56.400 0.057 0.000 0.799 42 E CB -0.226 29.490 29.700 0.027 0.000 0.752 42 E HN 0.398 nan 8.360 nan 0.000 0.449 43 A N 1.247 124.114 122.820 0.079 0.000 1.883 43 A HA -0.183 4.137 4.320 0.000 0.000 0.217 43 A C 2.553 180.240 177.584 0.171 0.000 1.186 43 A CA 1.457 53.564 52.037 0.117 0.000 0.624 43 A CB -0.862 18.194 19.000 0.093 0.000 0.822 43 A HN 0.120 nan 8.150 nan 0.000 0.444 44 V N 0.618 120.606 119.914 0.123 0.000 2.295 44 V HA -0.260 3.860 4.120 0.000 0.000 0.246 44 V C 2.231 178.383 176.094 0.097 0.000 1.049 44 V CA 2.350 64.715 62.300 0.107 0.000 1.024 44 V CB -0.830 31.041 31.823 0.080 0.000 0.648 44 V HN 0.517 nan 8.190 nan 0.000 0.447 45 D N -1.186 119.271 120.400 0.096 0.000 2.144 45 D HA -0.206 4.434 4.640 0.000 0.000 0.199 45 D C 1.921 178.277 176.300 0.094 0.000 0.984 45 D CA 1.616 55.664 54.000 0.079 0.000 0.834 45 D CB -0.264 40.581 40.800 0.075 0.000 0.955 45 D HN 0.595 nan 8.370 nan 0.000 0.465 46 Y N 1.572 121.883 120.300 0.017 0.000 2.114 46 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 46 Y C 2.236 178.145 175.900 0.015 0.000 1.143 46 Y CA 1.382 59.489 58.100 0.012 0.000 1.135 46 Y CB -0.493 37.967 38.460 0.001 0.000 0.980 46 Y HN -0.104 nan 8.280 nan 0.000 0.499 47 L N 0.082 121.309 121.223 0.007 0.000 2.131 47 L HA -0.191 4.149 4.340 0.000 0.000 0.210 47 L C 2.257 179.073 176.870 -0.090 0.000 1.092 47 L CA 1.609 56.401 54.840 -0.080 0.000 0.759 47 L CB -0.574 41.531 42.059 0.077 0.000 0.903 47 L HN 0.334 nan 8.230 nan 0.000 0.435 48 E N 0.347 120.522 120.200 -0.042 0.000 2.152 48 E HA -0.149 4.201 4.350 0.000 0.000 0.192 48 E C 2.280 178.838 176.600 -0.069 0.000 0.983 48 E CA 1.020 57.400 56.400 -0.032 0.000 0.818 48 E CB -0.083 29.615 29.700 -0.003 0.000 0.758 48 E HN 0.496 nan 8.360 nan 0.000 0.467 49 A N 0.967 123.721 122.820 -0.110 0.000 2.066 49 A HA -0.053 4.267 4.320 0.000 0.000 0.218 49 A C 2.402 179.898 177.584 -0.147 0.000 1.157 49 A CA 0.588 52.555 52.037 -0.117 0.000 0.670 49 A CB -0.208 18.728 19.000 -0.107 0.000 0.804 49 A HN 0.072 nan 8.150 nan 0.000 0.453 50 V N 0.222 119.997 119.914 -0.231 0.000 2.323 50 V HA -0.215 3.905 4.120 0.000 0.000 0.244 50 V C 2.358 178.431 176.094 -0.035 0.000 1.041 50 V CA 1.857 64.070 62.300 -0.145 0.000 1.025 50 V CB -0.612 31.055 31.823 -0.260 0.000 0.656 50 V HN 0.576 nan 8.190 nan 0.000 0.451 51 I N 0.015 120.550 120.570 -0.058 0.000 2.361 51 I HA -0.211 3.959 4.170 0.000 0.000 0.251 51 I C 2.471 178.550 176.117 -0.063 0.000 1.133 51 I CA 1.349 62.628 61.300 -0.034 0.000 1.413 51 I CB -0.245 37.744 38.000 -0.018 0.000 1.073 51 I HN 0.312 nan 8.210 nan 0.000 0.424 52 E N 0.698 120.850 120.200 -0.079 0.000 2.358 52 E HA -0.010 4.340 4.350 0.000 0.000 0.195 52 E C 1.499 178.003 176.600 -0.160 0.000 1.010 52 E CA 0.823 57.166 56.400 -0.094 0.000 0.856 52 E CB -0.012 29.644 29.700 -0.073 0.000 0.795 52 E HN 0.448 nan 8.360 nan 0.000 0.504 53 G N 0.346 109.017 108.800 -0.215 0.000 2.157 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 53 G C 0.592 175.296 174.900 -0.328 0.000 0.982 53 G CA 0.458 45.269 45.100 -0.481 0.000 0.650 53 G HN 0.312 nan 8.290 nan 0.000 0.527 54 D N -0.430 119.896 120.400 -0.122 0.000 2.346 54 D HA 0.173 4.813 4.640 0.000 0.000 0.206 54 D C 0.992 177.317 176.300 0.041 0.000 1.001 54 D CA 0.904 54.879 54.000 -0.042 0.000 0.871 54 D CB 0.462 41.238 40.800 -0.041 0.000 0.943 54 D HN 0.444 nan 8.370 nan 0.000 0.518 55 Q N 0.769 120.609 119.800 0.066 0.000 2.290 55 Q HA 0.303 4.643 4.340 0.000 0.000 0.269 55 Q C -2.671 173.375 176.000 0.077 0.000 1.016 55 Q CA -1.987 53.843 55.803 0.046 0.000 0.754 55 Q CB 3.177 31.838 28.738 -0.129 0.000 1.247 55 Q HN -0.068 nan 8.270 nan 0.000 0.451 56 P HA 0.189 nan 4.420 nan 0.000 0.279 56 P C -0.834 176.366 177.300 -0.166 0.000 1.252 56 P CA -0.391 62.498 63.100 -0.351 0.000 0.811 56 P CB 1.314 32.779 31.700 -0.390 0.000 1.035 57 V N 4.020 123.790 119.914 -0.239 0.000 2.350 57 V HA 0.238 4.358 4.120 0.000 0.000 0.276 57 V C -2.111 174.015 176.094 0.053 0.000 1.028 57 V CA -2.125 60.193 62.300 0.029 0.000 0.860 57 V CB 0.977 32.866 31.823 0.109 0.000 0.990 57 V HN 0.522 nan 8.190 nan 0.000 0.453 58 P HA 0.057 nan 4.420 nan 0.000 0.264 58 P C -0.634 176.886 177.300 0.367 0.000 1.193 58 P CA 0.523 63.731 63.100 0.179 0.000 0.763 58 P CB 0.043 31.785 31.700 0.070 0.000 0.810 59 F N 3.382 123.379 119.950 0.079 0.000 2.291 59 F HA 0.235 4.762 4.527 0.000 0.000 0.368 59 F C 1.416 177.291 175.800 0.124 0.000 1.085 59 F CA -0.545 57.494 58.000 0.065 0.000 1.165 59 F CB 0.873 39.936 39.000 0.105 0.000 1.429 59 F HN 0.234 nan 8.300 nan 0.000 0.503 60 K N 1.316 121.641 120.400 -0.125 0.000 2.314 60 K HA -0.059 4.261 4.320 0.000 0.000 0.198 60 K C 1.484 177.924 176.600 -0.267 0.000 1.045 60 K CA 0.488 56.432 56.287 -0.572 0.000 0.988 60 K CB 0.423 32.285 32.500 -1.064 0.000 0.783 60 K HN 0.572 nan 8.250 nan 0.000 0.484 61 Q N -0.215 119.440 119.800 -0.241 0.000 2.581 61 Q HA 0.027 4.367 4.340 0.000 0.000 0.222 61 Q C 0.289 176.074 176.000 -0.358 0.000 0.904 61 Q CA 0.062 55.660 55.803 -0.342 0.000 0.923 61 Q CB 0.725 29.134 28.738 -0.549 0.000 1.117 61 Q HN 0.286 nan 8.270 nan 0.000 0.618 62 H N 2.254 121.276 119.070 -0.079 0.000 2.680 62 H HA 0.123 4.679 4.556 0.000 0.000 0.224 62 H C -0.374 175.012 175.328 0.097 0.000 1.866 62 H CA 0.122 56.141 56.048 -0.047 0.000 1.302 62 H CB -0.190 29.466 29.762 -0.176 0.000 1.709 62 H HN 0.437 nan 8.280 nan 0.000 0.537 63 N N -0.578 118.253 118.700 0.219 0.000 2.204 63 N HA -0.076 4.664 4.740 0.000 0.000 0.219 63 N C -0.004 175.633 175.510 0.211 0.000 1.151 63 N CA -0.378 52.850 53.050 0.298 0.000 0.867 63 N CB 0.089 38.789 38.487 0.356 0.000 1.043 63 N HN 0.057 nan 8.380 nan 0.000 0.516 64 S N -0.549 115.250 115.700 0.166 0.000 2.525 64 S HA 0.428 4.898 4.470 0.000 0.000 0.285 64 S C 1.442 176.108 174.600 0.110 0.000 1.283 64 S CA 0.056 58.327 58.200 0.119 0.000 1.072 64 S CB 0.299 63.556 63.200 0.095 0.000 0.867 64 S HN 0.699 nan 8.310 nan 0.000 0.492 65 G N 1.662 110.510 108.800 0.080 0.000 2.184 65 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 65 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 65 G C 0.113 175.048 174.900 0.057 0.000 0.975 65 G CA 0.036 45.169 45.100 0.056 0.000 0.642 65 G HN 1.172 nan 8.290 nan 0.000 0.536 66 V N 1.629 121.600 119.914 0.094 0.000 2.521 66 V HA 0.538 4.658 4.120 0.000 0.000 0.286 66 V C 1.510 177.636 176.094 0.052 0.000 1.034 66 V CA 0.107 62.453 62.300 0.077 0.000 1.045 66 V CB 1.003 32.900 31.823 0.123 0.000 0.974 66 V HN 0.715 nan 8.190 nan 0.000 0.480 67 G N 3.247 112.050 108.800 0.005 0.000 2.491 67 G HA2 0.209 4.169 3.960 0.000 0.000 0.242 67 G HA3 0.209 4.169 3.960 0.000 0.000 0.242 67 G C -0.142 174.799 174.900 0.069 0.000 1.266 67 G CA -0.338 44.753 45.100 -0.015 0.000 0.844 67 G HN 0.841 nan 8.290 nan 0.000 0.571 68 H N 0.583 119.600 119.070 -0.088 0.000 2.757 68 H HA 0.222 4.778 4.556 0.000 0.000 0.370 68 H C -0.091 175.187 175.328 -0.084 0.000 1.172 68 H CA -0.130 55.854 56.048 -0.107 0.000 1.426 68 H CB 0.866 30.560 29.762 -0.113 0.000 1.438 68 H HN 0.131 nan 8.280 nan 0.000 0.612 69 K N 1.233 121.647 120.400 0.023 0.000 2.507 69 K HA 0.087 4.407 4.320 0.000 0.000 0.252 69 K C 0.696 177.294 176.600 -0.004 0.000 0.943 69 K CA -0.348 55.937 56.287 -0.002 0.000 0.808 69 K CB 2.084 34.547 32.500 -0.061 0.000 1.142 69 K HN 0.736 nan 8.250 nan 0.000 0.426 70 S N 2.239 117.948 115.700 0.015 0.000 2.370 70 S HA -0.178 4.292 4.470 0.000 0.000 0.226 70 S C 1.252 175.858 174.600 0.010 0.000 1.033 70 S CA 1.070 59.276 58.200 0.009 0.000 1.011 70 S CB -0.118 63.091 63.200 0.015 0.000 0.852 70 S HN 0.571 nan 8.310 nan 0.000 0.457 71 K N 0.917 121.330 120.400 0.022 0.000 2.504 71 K HA 0.175 4.495 4.320 0.000 0.000 0.195 71 K C -0.164 176.454 176.600 0.030 0.000 1.036 71 K CA 0.104 56.409 56.287 0.030 0.000 0.984 71 K CB -0.199 32.330 32.500 0.049 0.000 0.788 71 K HN 0.254 nan 8.250 nan 0.000 0.488 72 V N 2.486 122.409 119.914 0.016 0.000 2.508 72 V HA -0.025 4.095 4.120 0.000 0.000 0.281 72 V C -0.162 175.958 176.094 0.044 0.000 1.041 72 V CA -0.222 62.100 62.300 0.038 0.000 1.016 72 V CB 0.922 32.768 31.823 0.038 0.000 0.984 72 V HN 0.127 nan 8.190 nan 0.000 0.478 73 D N 3.536 123.972 120.400 0.059 0.000 2.198 73 D HA 0.544 5.184 4.640 0.000 0.000 0.245 73 D C 0.947 177.295 176.300 0.080 0.000 1.079 73 D CA 0.851 54.881 54.000 0.050 0.000 0.854 73 D CB 1.267 42.086 40.800 0.033 0.000 1.148 73 D HN 0.805 nan 8.370 nan 0.000 0.456 74 G N 3.415 112.259 108.800 0.073 0.000 2.168 74 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 74 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 74 G C -0.171 174.871 174.900 0.236 0.000 0.977 74 G CA 0.393 45.556 45.100 0.105 0.000 0.659 74 G HN 0.500 nan 8.290 nan 0.000 0.533 75 W N -0.547 120.708 121.300 -0.075 0.000 2.959 75 W HA 0.405 5.065 4.660 0.000 0.000 0.358 75 W C -0.093 176.335 176.519 -0.152 0.000 1.228 75 W CA 0.257 57.542 57.345 -0.100 0.000 1.183 75 W CB 0.762 30.176 29.460 -0.076 0.000 1.467 75 W HN 0.096 nan 8.180 nan 0.000 0.578 76 D N 1.216 121.049 120.400 -0.946 0.000 2.840 76 D HA 0.217 4.857 4.640 0.000 0.000 0.277 76 D C 0.680 176.652 176.300 -0.547 0.000 1.066 76 D CA 0.342 53.824 54.000 -0.864 0.000 0.979 76 D CB -0.803 39.093 40.800 -1.506 0.000 1.157 76 D HN 0.300 nan 8.370 nan 0.000 0.466 77 A N -0.040 122.486 122.820 -0.490 0.000 2.401 77 A HA 0.629 4.949 4.320 0.000 0.000 0.259 77 A C 0.513 178.143 177.584 0.077 0.000 1.103 77 A CA 0.365 52.379 52.037 -0.039 0.000 0.789 77 A CB 0.248 19.323 19.000 0.124 0.000 1.035 77 A HN 0.491 nan 8.150 nan 0.000 0.491 78 G N 1.101 109.810 108.800 -0.151 0.000 2.660 78 G HA2 0.652 4.612 3.960 0.000 0.000 0.290 78 G HA3 0.652 4.612 3.960 0.000 0.000 0.290 78 G C -0.906 173.522 174.900 -0.787 0.000 1.432 78 G CA -0.711 44.150 45.100 -0.398 0.000 0.807 78 G HN 0.824 nan 8.290 nan 0.000 0.485 79 R N -1.670 118.137 120.500 -1.155 0.000 2.909 79 R HA 0.422 4.762 4.340 0.000 0.000 0.262 79 R C -1.493 174.154 176.300 -1.090 0.000 1.095 79 R CA -0.856 54.547 56.100 -1.162 0.000 0.965 79 R CB 1.497 31.106 30.300 -1.152 0.000 1.300 79 R HN 0.515 nan 8.270 nan 0.000 0.442 80 Y N 0.812 120.943 120.300 -0.281 0.000 2.495 80 Y HA 0.264 4.814 4.550 0.000 0.000 0.362 80 Y C -1.988 173.823 175.900 -0.148 0.000 0.956 80 Y CA -1.938 56.053 58.100 -0.182 0.000 1.127 80 Y CB 0.609 38.984 38.460 -0.142 0.000 1.173 80 Y HN 0.161 nan 8.280 nan 0.000 0.639 81 P HA -0.019 nan 4.420 nan 0.000 0.262 81 P C 0.209 177.521 177.300 0.021 0.000 1.455 81 P CA 0.299 63.341 63.100 -0.097 0.000 1.217 81 P CB 0.758 32.304 31.700 -0.256 0.000 1.625 82 E N 2.869 123.099 120.200 0.051 0.000 2.204 82 E HA -0.192 4.158 4.350 0.000 0.000 0.194 82 E C 1.773 178.421 176.600 0.081 0.000 0.989 82 E CA 1.019 57.451 56.400 0.054 0.000 0.824 82 E CB -0.282 29.442 29.700 0.040 0.000 0.756 82 E HN 0.309 nan 8.360 nan 0.000 0.477 83 K N 0.667 121.133 120.400 0.108 0.000 1.984 83 K HA -0.018 4.302 4.320 0.000 0.000 0.209 83 K C 2.238 178.932 176.600 0.158 0.000 1.046 83 K CA 1.297 57.658 56.287 0.123 0.000 0.934 83 K CB -0.404 32.175 32.500 0.131 0.000 0.717 83 K HN 0.196 nan 8.250 nan 0.000 0.438 84 A N 0.569 123.510 122.820 0.202 0.000 1.978 84 A HA -0.134 4.186 4.320 0.000 0.000 0.220 84 A C 2.129 179.905 177.584 0.320 0.000 1.170 84 A CA 2.020 54.221 52.037 0.273 0.000 0.636 84 A CB -0.560 18.608 19.000 0.281 0.000 0.810 84 A HN 0.377 nan 8.150 nan 0.000 0.448 85 S N -0.254 115.549 115.700 0.171 0.000 2.368 85 S HA -0.141 4.329 4.470 0.000 0.000 0.225 85 S C 1.923 176.641 174.600 0.197 0.000 1.030 85 S CA 1.584 59.866 58.200 0.137 0.000 0.999 85 S CB -0.211 63.015 63.200 0.044 0.000 0.844 85 S HN 0.661 nan 8.310 nan 0.000 0.459 86 K N 1.392 121.882 120.400 0.150 0.000 2.147 86 K HA 0.021 4.341 4.320 0.000 0.000 0.205 86 K C 2.326 179.011 176.600 0.142 0.000 1.049 86 K CA 1.092 57.453 56.287 0.123 0.000 0.936 86 K CB -0.278 32.275 32.500 0.088 0.000 0.722 86 K HN 0.331 nan 8.250 nan 0.000 0.446 87 A N 0.711 123.637 122.820 0.176 0.000 1.969 87 A HA -0.119 4.201 4.320 0.000 0.000 0.218 87 A C 1.817 179.451 177.584 0.083 0.000 1.169 87 A CA 1.159 53.266 52.037 0.117 0.000 0.635 87 A CB -0.549 18.521 19.000 0.116 0.000 0.810 87 A HN 0.178 nan 8.150 nan 0.000 0.445 88 F N -0.193 119.790 119.950 0.055 0.000 2.325 88 F HA 0.024 4.551 4.527 0.000 0.000 0.299 88 F C 1.999 177.832 175.800 0.055 0.000 1.090 88 F CA 0.824 58.859 58.000 0.057 0.000 1.392 88 F CB -0.241 38.798 39.000 0.065 0.000 1.053 88 F HN 0.096 nan 8.300 nan 0.000 0.521 89 L N -0.603 120.749 121.223 0.215 0.000 2.141 89 L HA -0.197 4.143 4.340 0.000 0.000 0.209 89 L C 1.956 178.877 176.870 0.086 0.000 1.094 89 L CA 1.011 55.933 54.840 0.136 0.000 0.763 89 L CB -0.528 41.595 42.059 0.108 0.000 0.908 89 L HN 0.025 nan 8.230 nan 0.000 0.437 90 D N -0.025 120.414 120.400 0.064 0.000 2.097 90 D HA -0.177 4.463 4.640 0.000 0.000 0.197 90 D C 2.036 178.345 176.300 0.016 0.000 0.984 90 D CA 0.982 55.002 54.000 0.032 0.000 0.826 90 D CB -0.130 40.680 40.800 0.017 0.000 0.973 90 D HN 0.100 nan 8.370 nan 0.000 0.460 91 L N 0.634 121.848 121.223 -0.014 0.000 2.012 91 L HA -0.140 4.200 4.340 0.000 0.000 0.210 91 L C 2.191 179.072 176.870 0.018 0.000 1.073 91 L CA 1.480 56.298 54.840 -0.037 0.000 0.748 91 L CB -0.557 41.411 42.059 -0.151 0.000 0.891 91 L HN 0.024 nan 8.230 nan 0.000 0.431 92 L N -0.623 120.632 121.223 0.053 0.000 2.083 92 L HA -0.214 4.126 4.340 0.000 0.000 0.209 92 L C 2.591 179.495 176.870 0.057 0.000 1.083 92 L CA 1.667 56.550 54.840 0.071 0.000 0.752 92 L CB -0.635 41.485 42.059 0.102 0.000 0.899 92 L HN 0.465 nan 8.230 nan 0.000 0.433 93 E N 0.506 120.737 120.200 0.052 0.000 2.110 93 E HA -0.282 4.068 4.350 0.000 0.000 0.193 93 E C 1.896 178.519 176.600 0.039 0.000 0.988 93 E CA 1.643 58.070 56.400 0.045 0.000 0.804 93 E CB 0.031 29.755 29.700 0.040 0.000 0.745 93 E HN 0.417 nan 8.360 nan 0.000 0.458 94 N N -0.009 118.711 118.700 0.033 0.000 2.135 94 N HA -0.109 4.631 4.740 0.000 0.000 0.186 94 N C 1.653 177.189 175.510 0.042 0.000 1.027 94 N CA 1.699 54.767 53.050 0.031 0.000 0.849 94 N CB -0.224 38.277 38.487 0.024 0.000 1.002 94 N HN 0.246 nan 8.380 nan 0.000 0.425 95 A N 0.184 123.031 122.820 0.046 0.000 1.851 95 A HA -0.115 4.205 4.320 0.000 0.000 0.216 95 A C 2.373 179.988 177.584 0.052 0.000 1.195 95 A CA 1.911 53.977 52.037 0.049 0.000 0.622 95 A CB -1.167 17.861 19.000 0.046 0.000 0.831 95 A HN 0.175 nan 8.150 nan 0.000 0.444 96 V N 0.108 120.053 119.914 0.052 0.000 2.392 96 V HA -0.208 3.912 4.120 0.000 0.000 0.249 96 V C 2.753 178.893 176.094 0.076 0.000 1.059 96 V CA 1.957 64.293 62.300 0.059 0.000 1.051 96 V CB -1.529 30.327 31.823 0.055 0.000 0.658 96 V HN 0.659 nan 8.190 nan 0.000 0.455 97 G N 0.090 108.930 108.800 0.066 0.000 2.433 97 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 97 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 97 G C 1.368 176.327 174.900 0.099 0.000 1.186 97 G CA 1.098 46.239 45.100 0.069 0.000 0.779 97 G HN 0.621 nan 8.290 nan 0.000 0.543 98 N N 1.052 119.807 118.700 0.092 0.000 2.120 98 N HA -0.082 4.658 4.740 0.000 0.000 0.188 98 N C 2.600 178.225 175.510 0.191 0.000 1.024 98 N CA 0.767 53.893 53.050 0.127 0.000 0.852 98 N CB -0.187 38.356 38.487 0.095 0.000 1.003 98 N HN 0.353 nan 8.380 nan 0.000 0.424 99 A N 1.912 124.833 122.820 0.168 0.000 1.873 99 A HA -0.231 4.089 4.320 0.000 0.000 0.218 99 A C 1.737 179.498 177.584 0.295 0.000 1.193 99 A CA 1.876 54.058 52.037 0.241 0.000 0.629 99 A CB -0.459 18.616 19.000 0.125 0.000 0.826 99 A HN 0.190 nan 8.150 nan 0.000 0.447 100 D N -1.832 118.683 120.400 0.193 0.000 2.149 100 D HA -0.108 4.532 4.640 0.000 0.000 0.201 100 D C 1.697 178.074 176.300 0.128 0.000 0.972 100 D CA 1.572 55.661 54.000 0.149 0.000 0.835 100 D CB -0.552 40.316 40.800 0.114 0.000 0.966 100 D HN 0.705 nan 8.370 nan 0.000 0.476 101 H N 0.967 120.071 119.070 0.057 0.000 2.489 101 H HA -0.013 4.543 4.556 0.000 0.000 0.293 101 H C 1.420 176.751 175.328 0.006 0.000 1.066 101 H CA 1.344 57.409 56.048 0.029 0.000 1.305 101 H CB 0.157 29.939 29.762 0.033 0.000 1.386 101 H HN 0.124 nan 8.280 nan 0.000 0.551 102 Q N -1.431 118.379 119.800 0.016 0.000 2.360 102 Q HA 0.193 4.533 4.340 0.000 0.000 0.202 102 Q C 1.161 176.978 176.000 -0.305 0.000 0.915 102 Q CA 0.363 56.092 55.803 -0.124 0.000 0.943 102 Q CB 1.040 29.791 28.738 0.022 0.000 1.064 102 Q HN 0.653 nan 8.270 nan 0.000 0.511 103 G N 0.052 108.731 108.800 -0.202 0.000 2.195 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.224 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.224 103 G C -0.003 174.787 174.900 -0.183 0.000 0.990 103 G CA -0.517 44.447 45.100 -0.228 0.000 0.639 103 G HN 0.259 nan 8.290 nan 0.000 0.514 104 F N 0.935 120.883 119.950 -0.002 0.000 2.390 104 F HA 0.508 5.035 4.527 0.000 0.000 0.307 104 F C 0.923 176.729 175.800 0.010 0.000 1.227 104 F CA 0.110 58.112 58.000 0.004 0.000 1.179 104 F CB 0.545 39.550 39.000 0.008 0.000 1.280 104 F HN -0.014 nan 8.300 nan 0.000 0.548 105 D N 0.602 121.155 120.400 0.255 0.000 2.518 105 D HA 0.208 4.848 4.640 0.000 0.000 0.230 105 D C 1.102 177.468 176.300 0.109 0.000 1.138 105 D CA -0.061 54.020 54.000 0.135 0.000 0.964 105 D CB 0.464 41.321 40.800 0.096 0.000 1.011 105 D HN 0.563 nan 8.370 nan 0.000 0.517 106 G N 2.594 111.462 108.800 0.113 0.000 2.719 106 G HA2 -0.377 3.583 3.960 0.000 0.000 0.219 106 G HA3 -0.377 3.583 3.960 0.000 0.000 0.219 106 G C 1.229 176.155 174.900 0.043 0.000 1.234 106 G CA 0.899 46.042 45.100 0.072 0.000 0.788 106 G HN 0.574 nan 8.290 nan 0.000 0.619 107 E N 0.605 120.833 120.200 0.047 0.000 2.147 107 E HA -0.162 4.188 4.350 0.000 0.000 0.199 107 E C 2.766 179.383 176.600 0.029 0.000 1.005 107 E CA 0.929 57.352 56.400 0.039 0.000 0.810 107 E CB -0.240 29.484 29.700 0.040 0.000 0.736 107 E HN 0.479 nan 8.360 nan 0.000 0.460 108 A N 0.606 123.443 122.820 0.029 0.000 2.123 108 A HA 0.033 4.353 4.320 0.000 0.000 0.214 108 A C 1.241 178.827 177.584 0.003 0.000 1.152 108 A CA 0.089 52.138 52.037 0.020 0.000 0.728 108 A CB -0.152 18.865 19.000 0.028 0.000 0.814 108 A HN 0.101 nan 8.150 nan 0.000 0.464 109 M N 0.806 120.399 119.600 -0.013 0.000 2.248 109 M HA 0.094 4.574 4.480 0.000 0.000 0.337 109 M C -0.069 176.210 176.300 -0.035 0.000 1.121 109 M CA 0.339 55.609 55.300 -0.050 0.000 1.155 109 M CB 0.651 33.185 32.600 -0.111 0.000 1.514 109 M HN 0.135 nan 8.290 nan 0.000 0.452 110 T N 3.469 117.998 114.554 -0.042 0.000 2.897 110 T HA 0.367 4.717 4.350 0.000 0.000 0.294 110 T C 0.248 174.934 174.700 -0.022 0.000 1.004 110 T CA -0.443 61.642 62.100 -0.026 0.000 1.106 110 T CB 0.300 69.153 68.868 -0.025 0.000 0.949 110 T HN 0.427 nan 8.240 nan 0.000 0.520 111 I N 3.810 124.376 120.570 -0.006 0.000 2.293 111 I HA 0.099 4.269 4.170 0.000 0.000 0.299 111 I C 1.730 177.857 176.117 0.016 0.000 1.153 111 I CA -0.004 61.304 61.300 0.013 0.000 1.302 111 I CB 0.292 38.304 38.000 0.020 0.000 1.460 111 I HN 0.683 nan 8.210 nan 0.000 0.552 112 K N 5.151 125.568 120.400 0.028 0.000 2.103 112 K HA -0.088 4.232 4.320 0.000 0.000 0.204 112 K C 0.593 177.266 176.600 0.122 0.000 1.052 112 K CA 1.183 57.499 56.287 0.049 0.000 0.945 112 K CB 0.323 32.842 32.500 0.033 0.000 0.722 112 K HN 0.543 nan 8.250 nan 0.000 0.443 113 H N -0.768 118.316 119.070 0.022 0.000 2.954 113 H HA 0.359 4.915 4.556 0.000 0.000 0.361 113 H C -2.103 173.273 175.328 0.080 0.000 1.122 113 H CA -0.645 55.433 56.048 0.050 0.000 1.217 113 H CB 2.012 31.812 29.762 0.064 0.000 1.776 113 H HN -0.055 nan 8.280 nan 0.000 0.533 114 V N 3.905 123.602 119.914 -0.361 0.000 2.737 114 V HA 0.713 4.833 4.120 0.000 0.000 0.298 114 V C -1.825 174.138 176.094 -0.219 0.000 1.163 114 V CA 0.238 62.457 62.300 -0.134 0.000 0.925 114 V CB 1.123 32.968 31.823 0.038 0.000 1.037 114 V HN 1.049 nan 8.190 nan 0.000 0.433 115 A N 5.174 127.936 122.820 -0.097 0.000 2.547 115 A HA 1.019 5.339 4.320 0.000 0.000 0.297 115 A C -0.554 177.000 177.584 -0.050 0.000 1.056 115 A CA -0.076 51.895 52.037 -0.110 0.000 0.688 115 A CB 1.904 20.809 19.000 -0.158 0.000 1.282 115 A HN 2.214 nan 8.150 nan 0.000 0.400 116 A N 1.158 123.918 122.820 -0.100 0.000 2.312 116 A HA 0.823 5.143 4.320 0.000 0.000 0.328 116 A C -0.757 176.812 177.584 -0.025 0.000 1.158 116 A CA -0.357 51.722 52.037 0.070 0.000 0.821 116 A CB 0.445 19.569 19.000 0.208 0.000 1.170 116 A HN 0.987 nan 8.150 nan 0.000 0.490 117 H N 0.205 119.449 119.070 0.289 0.000 2.667 117 H HA 0.418 4.974 4.556 0.000 0.000 0.353 117 H C -0.561 174.604 175.328 -0.272 0.000 1.072 117 H CA -0.625 55.473 56.048 0.085 0.000 1.214 117 H CB 1.610 31.375 29.762 0.004 0.000 1.600 117 H HN 0.664 nan 8.280 nan 0.000 0.527 118 K N 2.582 122.534 120.400 -0.745 0.000 2.310 118 K HA 0.165 4.485 4.320 0.000 0.000 0.290 118 K C 0.044 176.448 176.600 -0.328 0.000 1.077 118 K CA -0.094 55.715 56.287 -0.797 0.000 0.922 118 K CB 0.421 32.232 32.500 -1.149 0.000 1.057 118 K HN 0.451 nan 8.250 nan 0.000 0.479 119 V N 3.262 123.056 119.914 -0.200 0.000 3.406 119 V HA 0.196 4.316 4.120 0.000 0.000 0.263 119 V C 0.794 176.821 176.094 -0.113 0.000 1.172 119 V CA 1.135 63.360 62.300 -0.124 0.000 1.140 119 V CB 0.156 31.927 31.823 -0.087 0.000 0.784 119 V HN 1.057 nan 8.190 nan 0.000 0.467 120 G N -0.585 108.137 108.800 -0.130 0.000 2.327 120 G HA2 0.298 4.258 3.960 0.000 0.000 0.291 120 G HA3 0.298 4.258 3.960 0.000 0.000 0.291 120 G C -1.647 173.197 174.900 -0.094 0.000 1.290 120 G CA -0.697 44.344 45.100 -0.098 0.000 0.857 120 G HN 0.074 nan 8.290 nan 0.000 0.520 121 E N -0.125 120.035 120.200 -0.067 0.000 2.256 121 E HA 0.349 4.699 4.350 0.000 0.000 0.268 121 E C -0.825 175.755 176.600 -0.034 0.000 0.877 121 E CA -0.630 55.736 56.400 -0.056 0.000 0.757 121 E CB 2.666 32.334 29.700 -0.053 0.000 1.183 121 E HN 0.535 nan 8.360 nan 0.000 0.418 122 Q N 3.056 122.841 119.800 -0.025 0.000 2.294 122 Q HA 0.119 4.459 4.340 0.000 0.000 0.257 122 Q C -0.720 175.282 176.000 0.004 0.000 0.955 122 Q CA -0.162 55.637 55.803 -0.008 0.000 0.936 122 Q CB 0.777 29.515 28.738 -0.001 0.000 1.188 122 Q HN 0.430 nan 8.270 nan 0.000 0.420 123 Q N 1.783 121.591 119.800 0.012 0.000 2.299 123 Q HA 0.588 4.928 4.340 0.000 0.000 0.246 123 Q C -0.393 175.641 176.000 0.056 0.000 0.935 123 Q CA -0.111 55.709 55.803 0.028 0.000 0.887 123 Q CB 1.614 30.365 28.738 0.022 0.000 1.223 123 Q HN 0.798 nan 8.270 nan 0.000 0.439 124 G N 1.051 109.905 108.800 0.091 0.000 2.690 124 G HA2 0.622 4.582 3.960 0.000 0.000 0.293 124 G HA3 0.622 4.582 3.960 0.000 0.000 0.293 124 G C -1.638 173.360 174.900 0.163 0.000 1.399 124 G CA -0.574 44.608 45.100 0.137 0.000 0.890 124 G HN 0.342 nan 8.290 nan 0.000 0.485 125 R N -0.471 120.104 120.500 0.124 0.000 2.803 125 R HA 0.764 5.104 4.340 0.000 0.000 0.276 125 R C -0.970 175.342 176.300 0.019 0.000 0.978 125 R CA -0.943 55.211 56.100 0.091 0.000 0.939 125 R CB 1.878 32.202 30.300 0.040 0.000 1.179 125 R HN 0.523 nan 8.270 nan 0.000 0.472 126 K N 2.923 123.310 120.400 -0.022 0.000 2.507 126 K HA 0.530 4.850 4.320 0.000 0.000 0.252 126 K C -2.763 173.751 176.600 -0.144 0.000 0.943 126 K CA -2.073 54.081 56.287 -0.222 0.000 0.808 126 K CB 1.713 33.918 32.500 -0.492 0.000 1.142 126 K HN 0.281 nan 8.250 nan 0.000 0.426 127 P HA 0.173 nan 4.420 nan 0.000 0.268 127 P C -0.800 176.443 177.300 -0.094 0.000 1.205 127 P CA -0.236 62.807 63.100 -0.094 0.000 0.771 127 P CB 0.642 32.288 31.700 -0.091 0.000 0.858 128 R N 1.364 121.832 120.500 -0.052 0.000 2.905 128 R HA 0.746 5.086 4.340 0.000 0.000 0.260 128 R C -0.292 175.993 176.300 -0.025 0.000 1.086 128 R CA -1.167 54.910 56.100 -0.037 0.000 0.978 128 R CB 1.154 31.448 30.300 -0.010 0.000 1.215 128 R HN 0.467 nan 8.270 nan 0.000 0.480 129 A N 0.997 123.808 122.820 -0.016 0.000 2.386 129 A HA 0.310 4.630 4.320 0.000 0.000 0.246 129 A C 0.572 178.152 177.584 -0.006 0.000 1.089 129 A CA 0.014 52.044 52.037 -0.011 0.000 0.790 129 A CB -0.025 18.972 19.000 -0.006 0.000 1.042 129 A HN 0.812 nan 8.150 nan 0.000 0.497 130 M N -0.997 118.600 119.600 -0.005 0.000 2.872 130 M HA -0.202 4.278 4.480 0.000 0.000 0.200 130 M C 0.992 177.289 176.300 -0.003 0.000 0.582 130 M CA 1.448 56.747 55.300 -0.003 0.000 0.706 130 M CB -2.804 29.797 32.600 0.001 0.000 2.560 130 M HN 2.484 nan 8.290 nan 0.000 0.476 131 G N 0.584 109.379 108.800 -0.007 0.000 2.143 131 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 131 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 131 G C 0.115 175.011 174.900 -0.006 0.000 0.991 131 G CA 0.898 45.993 45.100 -0.007 0.000 0.689 131 G HN 0.947 nan 8.290 nan 0.000 0.522 132 R N -0.206 120.291 120.500 -0.005 0.000 2.832 132 R HA 0.862 5.202 4.340 0.000 0.000 0.271 132 R C -0.340 175.958 176.300 -0.003 0.000 0.996 132 R CA -0.062 56.038 56.100 -0.000 0.000 0.977 132 R CB 1.675 31.978 30.300 0.006 0.000 1.168 132 R HN 0.902 nan 8.270 nan 0.000 0.482 133 A N 1.128 123.950 122.820 0.003 0.000 2.401 133 A HA 0.608 4.928 4.320 0.000 0.000 0.310 133 A C -0.973 176.628 177.584 0.028 0.000 1.075 133 A CA -0.596 51.443 52.037 0.004 0.000 0.746 133 A CB 1.780 20.779 19.000 -0.002 0.000 1.277 133 A HN 0.917 nan 8.150 nan 0.000 0.425 134 S N 0.414 116.144 115.700 0.050 0.000 2.671 134 S HA 0.838 5.308 4.470 0.000 0.000 0.299 134 S C 0.102 174.786 174.600 0.140 0.000 1.116 134 S CA -0.152 58.100 58.200 0.088 0.000 0.912 134 S CB 1.351 64.614 63.200 0.104 0.000 1.130 134 S HN 2.142 nan 8.310 nan 0.000 0.501 135 A N 1.100 124.001 122.820 0.136 0.000 2.498 135 A HA 0.411 4.731 4.320 0.000 0.000 0.239 135 A C -0.370 177.384 177.584 0.284 0.000 1.068 135 A CA -0.270 51.860 52.037 0.155 0.000 0.766 135 A CB -0.171 18.878 19.000 0.081 0.000 1.003 135 A HN 0.957 nan 8.150 nan 0.000 0.497 136 W N 4.085 125.384 121.300 -0.001 0.000 2.073 136 W HA 0.202 4.862 4.660 0.000 0.000 0.295 136 W C -1.283 175.235 176.519 -0.003 0.000 1.005 136 W CA -0.772 56.573 57.345 -0.000 0.000 1.451 136 W CB 0.759 30.220 29.460 0.002 0.000 1.515 136 W HN 0.830 nan 8.180 nan 0.000 0.341 137 N N 1.198 119.868 118.700 -0.050 0.000 2.477 137 N HA 0.455 5.195 4.740 0.000 0.000 0.284 137 N C -0.587 174.861 175.510 -0.103 0.000 1.182 137 N CA -0.326 52.697 53.050 -0.045 0.000 0.949 137 N CB 1.702 40.169 38.487 -0.033 0.000 1.204 137 N HN -0.093 nan 8.380 nan 0.000 0.526 138 S N 0.857 116.524 115.700 -0.056 0.000 2.473 138 S HA 0.545 5.015 4.470 0.000 0.000 0.307 138 S C -2.591 171.975 174.600 -0.057 0.000 1.094 138 S CA -1.097 57.068 58.200 -0.059 0.000 1.070 138 S CB 1.966 65.152 63.200 -0.024 0.000 1.019 138 S HN 0.337 nan 8.310 nan 0.000 0.480 139 P HA 0.276 nan 4.420 nan 0.000 0.275 139 P C -1.008 176.265 177.300 -0.046 0.000 1.228 139 P CA -0.451 62.611 63.100 -0.062 0.000 0.786 139 P CB 0.410 32.085 31.700 -0.041 0.000 0.927 140 Q N 0.875 120.634 119.800 -0.069 0.000 2.333 140 Q HA 0.508 4.848 4.340 0.000 0.000 0.268 140 Q C -1.164 174.797 176.000 -0.064 0.000 1.007 140 Q CA -0.804 54.968 55.803 -0.052 0.000 0.810 140 Q CB 1.847 30.552 28.738 -0.055 0.000 1.264 140 Q HN 0.175 nan 8.270 nan 0.000 0.452 141 V N 2.470 122.376 119.914 -0.013 0.000 2.495 141 V HA 0.361 4.481 4.120 0.000 0.000 0.298 141 V C -0.704 175.402 176.094 0.020 0.000 1.031 141 V CA -0.777 61.538 62.300 0.026 0.000 0.871 141 V CB 2.062 33.969 31.823 0.139 0.000 0.988 141 V HN 0.687 nan 8.190 nan 0.000 0.432 142 D N 2.053 122.474 120.400 0.034 0.000 2.198 142 D HA 0.711 5.351 4.640 0.000 0.000 0.247 142 D C -0.936 175.413 176.300 0.082 0.000 1.010 142 D CA -0.027 53.983 54.000 0.018 0.000 0.880 142 D CB 2.273 43.067 40.800 -0.009 0.000 1.209 142 D HN 0.433 nan 8.370 nan 0.000 0.451 143 V N 1.076 120.997 119.914 0.011 0.000 2.851 143 V HA 0.460 4.580 4.120 0.000 0.000 0.307 143 V C -1.594 174.497 176.094 -0.005 0.000 1.129 143 V CA -0.693 61.620 62.300 0.021 0.000 0.932 143 V CB 1.906 33.636 31.823 -0.155 0.000 1.024 143 V HN 0.634 nan 8.190 nan 0.000 0.426 144 E N 5.876 126.131 120.200 0.092 0.000 2.202 144 E HA 0.754 5.104 4.350 0.000 0.000 0.272 144 E C -1.212 175.520 176.600 0.221 0.000 0.951 144 E CA -0.962 55.517 56.400 0.131 0.000 0.813 144 E CB 2.812 32.610 29.700 0.163 0.000 1.151 144 E HN 0.632 nan 8.360 nan 0.000 0.398 145 L N 2.799 124.191 121.223 0.282 0.000 2.470 145 L HA 0.518 4.858 4.340 0.000 0.000 0.268 145 L C -1.833 175.168 176.870 0.220 0.000 0.964 145 L CA -0.452 54.522 54.840 0.223 0.000 0.839 145 L CB 1.587 43.721 42.059 0.123 0.000 1.276 145 L HN 0.705 nan 8.230 nan 0.000 0.403 146 I N 5.932 126.610 120.570 0.181 0.000 2.410 146 I HA 0.385 4.555 4.170 0.000 0.000 0.286 146 I C -0.735 175.392 176.117 0.017 0.000 1.009 146 I CA -0.505 60.832 61.300 0.062 0.000 1.111 146 I CB 1.616 39.644 38.000 0.047 0.000 1.262 146 I HN 0.457 nan 8.210 nan 0.000 0.443 147 L N 6.043 127.239 121.223 -0.045 0.000 2.343 147 L HA 0.549 4.889 4.340 0.000 0.000 0.275 147 L C -0.060 176.713 176.870 -0.162 0.000 1.056 147 L CA -0.332 54.458 54.840 -0.083 0.000 0.804 147 L CB 1.570 43.573 42.059 -0.094 0.000 1.203 147 L HN 0.615 nan 8.230 nan 0.000 0.440 148 E N 1.858 121.967 120.200 -0.152 0.000 2.292 148 E HA 0.229 4.579 4.350 0.000 0.000 0.272 148 E C -1.117 175.380 176.600 -0.171 0.000 0.881 148 E CA -0.709 55.581 56.400 -0.183 0.000 0.754 148 E CB 1.736 31.377 29.700 -0.100 0.000 1.201 148 E HN 0.522 nan 8.360 nan 0.000 0.425 149 E N 3.453 123.528 120.200 -0.208 0.000 2.481 149 E HA 0.010 4.360 4.350 0.000 0.000 0.263 149 E C -1.983 174.590 176.600 -0.045 0.000 0.992 149 E CA -0.848 55.489 56.400 -0.105 0.000 0.938 149 E CB 0.193 29.881 29.700 -0.020 0.000 0.933 149 E HN 0.354 nan 8.360 nan 0.000 0.453 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 150 P CB 0.000 31.701 31.700 0.002 0.000 0.726