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 1yjn_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 0.000 174.824 174.900 -0.126 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 2 I N -1.772 118.691 120.570 -0.179 0.000 3.244 2 I HA 0.850 5.020 4.170 0.000 0.000 0.314 2 I C 0.118 176.099 176.117 -0.226 0.000 1.043 2 I CA -0.563 60.587 61.300 -0.250 0.000 1.099 2 I CB 1.606 39.347 38.000 -0.432 0.000 1.449 2 I HN 0.408 nan 8.210 nan 0.000 0.625 3 S N -0.388 115.170 115.700 -0.236 0.000 2.661 3 S HA 0.500 4.970 4.470 0.000 0.000 0.285 3 S C -1.276 173.197 174.600 -0.211 0.000 1.138 3 S CA -0.447 57.652 58.200 -0.170 0.000 0.855 3 S CB 1.173 64.342 63.200 -0.052 0.000 1.136 3 S HN 0.460 nan 8.310 nan 0.000 0.484 4 Y N 2.142 122.416 120.300 -0.044 0.000 2.569 4 Y HA 0.067 4.617 4.550 0.000 0.000 0.332 4 Y C 1.883 177.750 175.900 -0.054 0.000 1.120 4 Y CA -0.103 57.979 58.100 -0.030 0.000 1.416 4 Y CB 0.221 38.667 38.460 -0.024 0.000 1.210 4 Y HN 0.744 nan 8.280 nan 0.000 0.528 5 S N 0.472 116.199 115.700 0.044 0.000 2.603 5 S HA 0.179 4.649 4.470 0.000 0.000 0.220 5 S C 0.258 174.819 174.600 -0.066 0.000 0.967 5 S CA -0.167 58.035 58.200 0.003 0.000 0.920 5 S CB -0.232 63.004 63.200 0.059 0.000 0.773 5 S HN 0.268 nan 8.310 nan 0.000 0.529 6 V N 1.614 121.456 119.914 -0.120 0.000 2.823 6 V HA 0.387 4.507 4.120 0.000 0.000 0.312 6 V C -0.418 175.629 176.094 -0.079 0.000 1.072 6 V CA -1.092 61.099 62.300 -0.181 0.000 0.937 6 V CB 2.060 33.617 31.823 -0.443 0.000 1.013 6 V HN 0.287 nan 8.190 nan 0.000 0.430 7 E N 2.134 122.292 120.200 -0.069 0.000 2.283 7 E HA 0.656 5.006 4.350 0.000 0.000 0.278 7 E C -0.367 176.195 176.600 -0.064 0.000 1.027 7 E CA -0.300 56.068 56.400 -0.053 0.000 0.843 7 E CB 1.766 31.443 29.700 -0.038 0.000 1.062 7 E HN 0.817 nan 8.360 nan 0.000 0.401 8 A N 2.809 125.582 122.820 -0.078 0.000 2.401 8 A HA 0.258 4.578 4.320 0.000 0.000 0.310 8 A C -1.022 176.525 177.584 -0.061 0.000 1.075 8 A CA -0.811 51.178 52.037 -0.080 0.000 0.746 8 A CB 1.468 20.392 19.000 -0.126 0.000 1.277 8 A HN 0.606 nan 8.150 nan 0.000 0.425 9 D N 3.287 123.664 120.400 -0.039 0.000 2.380 9 D HA 0.250 4.890 4.640 0.000 0.000 0.230 9 D C -1.378 174.923 176.300 0.002 0.000 1.154 9 D CA -1.687 52.305 54.000 -0.014 0.000 0.859 9 D CB 1.399 42.201 40.800 0.003 0.000 1.045 9 D HN 0.216 nan 8.370 nan 0.000 0.495 10 P HA -0.176 nan 4.420 nan 0.000 0.217 10 P C 0.651 178.031 177.300 0.133 0.000 1.148 10 P CA 0.988 64.111 63.100 0.038 0.000 0.834 10 P CB 0.540 32.251 31.700 0.019 0.000 0.783 11 D N -0.274 120.196 120.400 0.117 0.000 2.219 11 D HA -0.051 4.589 4.640 0.000 0.000 0.205 11 D C 1.057 177.556 176.300 0.332 0.000 0.970 11 D CA 1.638 55.731 54.000 0.156 0.000 0.851 11 D CB -0.158 40.685 40.800 0.070 0.000 0.943 11 D HN 0.358 nan 8.370 nan 0.000 0.488 12 T N -2.234 112.484 114.554 0.274 0.000 3.533 12 T HA 0.335 4.685 4.350 0.000 0.000 0.275 12 T C -0.069 174.602 174.700 -0.048 0.000 1.000 12 T CA -0.593 61.677 62.100 0.283 0.000 1.015 12 T CB 0.785 69.748 68.868 0.158 0.000 1.153 12 T HN -0.227 nan 8.240 nan 0.000 0.504 13 T N 1.043 115.479 114.554 -0.197 0.000 3.012 13 T HA 0.694 5.044 4.350 0.000 0.000 0.330 13 T C -1.742 172.737 174.700 -0.369 0.000 1.321 13 T CA -0.294 61.623 62.100 -0.305 0.000 1.067 13 T CB 1.574 70.361 68.868 -0.134 0.000 1.235 13 T HN 0.638 nan 8.240 nan 0.000 0.479 14 A N 3.501 126.111 122.820 -0.349 0.000 2.365 14 A HA 0.885 5.205 4.320 0.000 0.000 0.318 14 A C -0.716 176.799 177.584 -0.115 0.000 1.091 14 A CA -0.719 51.185 52.037 -0.221 0.000 0.763 14 A CB 1.212 20.067 19.000 -0.241 0.000 1.248 14 A HN 0.723 nan 8.150 nan 0.000 0.442 15 K N 0.174 120.531 120.400 -0.073 0.000 2.281 15 K HA 0.863 5.183 4.320 0.000 0.000 0.242 15 K C -0.655 176.003 176.600 0.096 0.000 0.971 15 K CA -0.571 55.706 56.287 -0.017 0.000 0.834 15 K CB 2.550 34.906 32.500 -0.240 0.000 1.181 15 K HN 1.030 nan 8.250 nan 0.000 0.435 16 A N 1.617 124.568 122.820 0.217 0.000 2.608 16 A HA 0.750 5.070 4.320 0.000 0.000 0.292 16 A C -1.580 176.090 177.584 0.143 0.000 1.066 16 A CA -0.731 51.399 52.037 0.155 0.000 0.676 16 A CB 1.509 20.555 19.000 0.077 0.000 1.277 16 A HN 0.611 nan 8.150 nan 0.000 0.413 17 M N 0.848 120.475 119.600 0.046 0.000 2.578 17 M HA 0.495 4.975 4.480 0.000 0.000 0.276 17 M C -1.794 174.464 176.300 -0.070 0.000 1.245 17 M CA -0.311 54.960 55.300 -0.048 0.000 0.871 17 M CB 2.358 34.890 32.600 -0.113 0.000 1.722 17 M HN 0.620 nan 8.290 nan 0.000 0.473 18 L N 1.682 122.842 121.223 -0.106 0.000 2.354 18 L HA 0.695 5.035 4.340 0.000 0.000 0.269 18 L C -0.716 176.101 176.870 -0.088 0.000 1.005 18 L CA -1.078 53.700 54.840 -0.103 0.000 0.819 18 L CB 1.912 43.879 42.059 -0.153 0.000 1.311 18 L HN 0.568 nan 8.230 nan 0.000 0.423 19 R N 1.597 122.056 120.500 -0.069 0.000 2.621 19 R HA 0.275 4.615 4.340 0.000 0.000 0.292 19 R C -0.205 176.063 176.300 -0.053 0.000 0.969 19 R CA -0.750 55.312 56.100 -0.063 0.000 0.887 19 R CB 1.621 31.888 30.300 -0.055 0.000 1.180 19 R HN 0.651 nan 8.270 nan 0.000 0.450 20 E N 1.049 121.215 120.200 -0.056 0.000 2.405 20 E HA -0.265 4.085 4.350 0.000 0.000 0.240 20 E C -0.296 176.281 176.600 -0.039 0.000 1.269 20 E CA 0.819 57.190 56.400 -0.050 0.000 0.716 20 E CB -0.549 29.125 29.700 -0.043 0.000 1.228 20 E HN 0.218 nan 8.360 nan 0.000 0.393 21 R N 1.036 121.514 120.500 -0.037 0.000 2.522 21 R HA 0.054 4.394 4.340 0.000 0.000 0.284 21 R C 0.531 176.824 176.300 -0.012 0.000 1.032 21 R CA 0.493 56.580 56.100 -0.022 0.000 1.049 21 R CB 0.211 30.497 30.300 -0.023 0.000 0.956 21 R HN 0.308 nan 8.270 nan 0.000 0.422 22 Q N 4.272 124.068 119.800 -0.006 0.000 2.441 22 Q HA 0.331 4.671 4.340 0.000 0.000 0.234 22 Q C -0.025 175.980 176.000 0.007 0.000 1.078 22 Q CA 0.056 55.855 55.803 -0.008 0.000 0.907 22 Q CB 0.622 29.355 28.738 -0.009 0.000 1.269 22 Q HN 0.480 nan 8.270 nan 0.000 0.502 23 M N -1.473 118.134 119.600 0.011 0.000 2.732 23 M HA 0.390 4.870 4.480 0.000 0.000 0.272 23 M C -0.695 175.606 176.300 0.000 0.000 1.203 23 M CA -1.068 54.248 55.300 0.028 0.000 0.841 23 M CB 1.557 34.208 32.600 0.085 0.000 1.685 23 M HN 0.137 nan 8.290 nan 0.000 0.492 24 S N 0.621 116.277 115.700 -0.073 0.000 2.544 24 S HA 0.111 4.581 4.470 0.000 0.000 0.290 24 S C 0.297 174.873 174.600 -0.040 0.000 1.276 24 S CA -0.248 57.818 58.200 -0.224 0.000 1.075 24 S CB 0.046 62.752 63.200 -0.823 0.000 0.849 24 S HN 0.653 nan 8.310 nan 0.000 0.494 25 F N 5.617 125.458 119.950 -0.182 0.000 2.234 25 F HA 0.149 4.676 4.527 0.000 0.000 0.296 25 F C 1.842 177.568 175.800 -0.124 0.000 1.089 25 F CA 1.342 59.276 58.000 -0.110 0.000 1.343 25 F CB -0.430 38.501 39.000 -0.115 0.000 1.040 25 F HN 0.687 nan 8.300 nan 0.000 0.498 26 K N -0.587 119.603 120.400 -0.349 0.000 2.152 26 K HA -0.196 4.124 4.320 0.000 0.000 0.206 26 K C 1.960 178.394 176.600 -0.276 0.000 1.048 26 K CA 1.877 57.881 56.287 -0.471 0.000 0.933 26 K CB -0.551 31.569 32.500 -0.633 0.000 0.721 26 K HN 0.515 nan 8.250 nan 0.000 0.447 27 H N -0.249 118.649 119.070 -0.287 0.000 2.357 27 H HA -0.022 4.534 4.556 0.000 0.000 0.301 27 H C 2.331 177.543 175.328 -0.194 0.000 1.082 27 H CA 0.801 56.694 56.048 -0.258 0.000 1.342 27 H CB 0.268 29.998 29.762 -0.053 0.000 1.389 27 H HN 0.110 nan 8.280 nan 0.000 0.511 28 S N 1.033 116.764 115.700 0.051 0.000 2.353 28 S HA -0.158 4.312 4.470 0.000 0.000 0.222 28 S C 1.888 176.443 174.600 -0.076 0.000 1.035 28 S CA 1.195 59.461 58.200 0.110 0.000 1.025 28 S CB -0.123 63.286 63.200 0.349 0.000 0.902 28 S HN 0.400 nan 8.310 nan 0.000 0.440 29 K N 1.664 121.921 120.400 -0.239 0.000 2.089 29 K HA -0.169 4.151 4.320 0.000 0.000 0.210 29 K C 2.420 178.880 176.600 -0.232 0.000 1.048 29 K CA 1.439 57.558 56.287 -0.280 0.000 0.926 29 K CB -0.458 31.800 32.500 -0.402 0.000 0.714 29 K HN 0.373 nan 8.250 nan 0.000 0.448 30 A N 1.623 124.293 122.820 -0.250 0.000 1.858 30 A HA -0.153 4.167 4.320 0.000 0.000 0.216 30 A C 2.212 179.697 177.584 -0.165 0.000 1.190 30 A CA 1.377 53.291 52.037 -0.206 0.000 0.617 30 A CB -0.638 18.220 19.000 -0.236 0.000 0.827 30 A HN 0.181 nan 8.150 nan 0.000 0.443 31 I N -0.229 120.204 120.570 -0.229 0.000 2.127 31 I HA -0.314 3.856 4.170 0.000 0.000 0.241 31 I C 3.022 178.919 176.117 -0.368 0.000 1.075 31 I CA 1.100 62.188 61.300 -0.353 0.000 1.334 31 I CB -0.562 36.978 38.000 -0.766 0.000 1.040 31 I HN 0.393 nan 8.210 nan 0.000 0.405 32 A N 0.998 123.609 122.820 -0.348 0.000 1.848 32 A HA -0.326 3.994 4.320 0.000 0.000 0.217 32 A C 2.402 179.909 177.584 -0.129 0.000 1.220 32 A CA 2.402 54.368 52.037 -0.118 0.000 0.645 32 A CB -1.044 17.960 19.000 0.007 0.000 0.842 32 A HN 0.383 nan 8.150 nan 0.000 0.451 33 R N -0.513 119.901 120.500 -0.144 0.000 2.191 33 R HA -0.324 4.016 4.340 0.000 0.000 0.248 33 R C 2.158 178.369 176.300 -0.148 0.000 1.127 33 R CA 2.612 58.624 56.100 -0.146 0.000 0.943 33 R CB -0.462 29.736 30.300 -0.171 0.000 0.891 33 R HN 0.598 nan 8.270 nan 0.000 0.439 34 E N 0.598 120.704 120.200 -0.157 0.000 2.118 34 E HA -0.177 4.173 4.350 0.000 0.000 0.195 34 E C 1.884 178.328 176.600 -0.260 0.000 0.992 34 E CA 1.928 58.214 56.400 -0.191 0.000 0.804 34 E CB -0.262 29.355 29.700 -0.138 0.000 0.741 34 E HN 0.710 nan 8.360 nan 0.000 0.458 35 I N -2.015 118.435 120.570 -0.200 0.000 3.419 35 I HA 0.123 4.293 4.170 0.000 0.000 0.286 35 I C 0.936 176.991 176.117 -0.103 0.000 1.268 35 I CA -0.181 61.016 61.300 -0.172 0.000 1.414 35 I CB -0.165 37.799 38.000 -0.060 0.000 1.074 35 I HN -0.154 nan 8.210 nan 0.000 0.457 36 K N 2.228 122.574 120.400 -0.091 0.000 2.489 36 K HA 0.211 4.531 4.320 0.000 0.000 0.278 36 K C 1.168 177.731 176.600 -0.061 0.000 1.000 36 K CA 1.245 57.496 56.287 -0.060 0.000 1.012 36 K CB 0.262 32.722 32.500 -0.066 0.000 0.903 36 K HN 0.527 nan 8.250 nan 0.000 0.485 37 G N 3.116 111.895 108.800 -0.035 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 -0.118 174.759 174.900 -0.037 0.000 1.010 37 G CA 0.144 45.224 45.100 -0.034 0.000 0.618 37 G HN 0.608 nan 8.290 nan 0.000 0.516 38 K N 0.815 121.185 120.400 -0.051 0.000 2.180 38 K HA 0.463 4.783 4.320 0.000 0.000 0.251 38 K C 0.100 176.692 176.600 -0.015 0.000 1.014 38 K CA 0.146 56.405 56.287 -0.047 0.000 0.913 38 K CB 0.447 32.902 32.500 -0.076 0.000 1.008 38 K HN 0.080 nan 8.250 nan 0.000 0.490 39 T N 1.479 116.030 114.554 -0.005 0.000 2.794 39 T HA 0.128 4.478 4.350 0.000 0.000 0.296 39 T C 1.387 176.102 174.700 0.024 0.000 0.949 39 T CA 0.038 62.143 62.100 0.010 0.000 1.101 39 T CB 1.258 70.133 68.868 0.013 0.000 0.905 39 T HN 0.668 nan 8.240 nan 0.000 0.516 40 A N 4.301 127.137 122.820 0.027 0.000 1.935 40 A HA -0.213 4.107 4.320 0.000 0.000 0.224 40 A C 2.446 180.061 177.584 0.052 0.000 1.324 40 A CA 2.731 54.792 52.037 0.041 0.000 0.686 40 A CB -1.482 17.539 19.000 0.035 0.000 0.837 40 A HN 0.949 nan 8.150 nan 0.000 0.481 41 G N -1.120 107.707 108.800 0.045 0.000 2.418 41 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 41 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 41 G C 1.396 176.331 174.900 0.058 0.000 1.158 41 G CA 1.011 46.141 45.100 0.049 0.000 0.771 41 G HN 0.721 nan 8.290 nan 0.000 0.545 42 E N 0.762 120.991 120.200 0.049 0.000 2.058 42 E HA -0.097 4.253 4.350 0.000 0.000 0.194 42 E C 2.952 179.607 176.600 0.093 0.000 0.997 42 E CA 0.843 57.276 56.400 0.055 0.000 0.801 42 E CB -0.273 29.440 29.700 0.022 0.000 0.746 42 E HN 0.395 nan 8.360 nan 0.000 0.450 43 A N 1.247 124.114 122.820 0.079 0.000 1.917 43 A HA -0.188 4.132 4.320 0.000 0.000 0.219 43 A C 2.564 180.252 177.584 0.173 0.000 1.182 43 A CA 1.563 53.673 52.037 0.123 0.000 0.633 43 A CB -0.830 18.226 19.000 0.094 0.000 0.819 43 A HN 0.123 nan 8.150 nan 0.000 0.448 44 V N 0.661 120.649 119.914 0.122 0.000 2.237 44 V HA -0.261 3.859 4.120 0.000 0.000 0.245 44 V C 2.233 178.386 176.094 0.098 0.000 1.046 44 V CA 2.255 64.619 62.300 0.106 0.000 1.007 44 V CB -0.907 30.963 31.823 0.079 0.000 0.638 44 V HN 0.531 nan 8.190 nan 0.000 0.445 45 D N -1.011 119.445 120.400 0.095 0.000 2.133 45 D HA -0.243 4.397 4.640 0.000 0.000 0.195 45 D C 1.933 178.291 176.300 0.097 0.000 0.997 45 D CA 1.996 56.045 54.000 0.081 0.000 0.840 45 D CB -0.288 40.559 40.800 0.079 0.000 0.947 45 D HN 0.574 nan 8.370 nan 0.000 0.452 46 Y N 1.811 122.120 120.300 0.016 0.000 2.049 46 Y HA -0.212 4.338 4.550 0.000 0.000 0.277 46 Y C 2.417 178.324 175.900 0.012 0.000 1.143 46 Y CA 1.439 59.544 58.100 0.008 0.000 1.115 46 Y CB -0.723 37.734 38.460 -0.005 0.000 0.975 46 Y HN -0.110 nan 8.280 nan 0.000 0.487 47 L N 0.079 121.263 121.223 -0.065 0.000 2.081 47 L HA -0.266 4.074 4.340 0.000 0.000 0.212 47 L C 2.372 179.173 176.870 -0.116 0.000 1.080 47 L CA 1.921 56.675 54.840 -0.142 0.000 0.754 47 L CB -0.691 41.392 42.059 0.041 0.000 0.893 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 E N 0.193 120.364 120.200 -0.048 0.000 2.072 48 E HA -0.194 4.156 4.350 0.000 0.000 0.191 48 E C 2.324 178.889 176.600 -0.060 0.000 0.985 48 E CA 1.136 57.518 56.400 -0.030 0.000 0.801 48 E CB -0.184 29.517 29.700 0.002 0.000 0.750 48 E HN 0.505 nan 8.360 nan 0.000 0.452 49 A N 0.800 123.568 122.820 -0.086 0.000 2.070 49 A HA -0.114 4.206 4.320 0.000 0.000 0.220 49 A C 2.383 179.906 177.584 -0.102 0.000 1.159 49 A CA 0.903 52.892 52.037 -0.080 0.000 0.656 49 A CB -0.340 18.623 19.000 -0.062 0.000 0.800 49 A HN 0.096 nan 8.150 nan 0.000 0.453 50 V N 0.161 119.955 119.914 -0.200 0.000 2.283 50 V HA -0.222 3.898 4.120 0.000 0.000 0.243 50 V C 2.378 178.471 176.094 -0.003 0.000 1.039 50 V CA 1.821 64.042 62.300 -0.132 0.000 1.016 50 V CB -0.681 30.952 31.823 -0.316 0.000 0.650 50 V HN 0.578 nan 8.190 nan 0.000 0.449 51 I N 0.318 120.863 120.570 -0.041 0.000 2.194 51 I HA -0.277 3.893 4.170 0.000 0.000 0.246 51 I C 2.551 178.647 176.117 -0.035 0.000 1.093 51 I CA 1.840 63.131 61.300 -0.015 0.000 1.355 51 I CB -0.350 37.644 38.000 -0.010 0.000 1.046 51 I HN 0.345 nan 8.210 nan 0.000 0.413 52 E N 1.106 121.279 120.200 -0.046 0.000 2.347 52 E HA -0.059 4.291 4.350 0.000 0.000 0.196 52 E C 1.392 177.921 176.600 -0.118 0.000 1.008 52 E CA 0.849 57.210 56.400 -0.065 0.000 0.852 52 E CB -0.212 29.460 29.700 -0.047 0.000 0.783 52 E HN 0.468 nan 8.360 nan 0.000 0.505 53 G N 0.498 109.224 108.800 -0.123 0.000 2.149 53 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 53 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 53 G C 0.397 175.186 174.900 -0.185 0.000 1.018 53 G CA 0.451 45.329 45.100 -0.369 0.000 0.728 53 G HN 0.371 nan 8.290 nan 0.000 0.508 54 D N -0.869 119.531 120.400 0.000 0.000 2.417 54 D HA 0.152 4.792 4.640 0.000 0.000 0.207 54 D C 0.842 177.203 176.300 0.102 0.000 1.075 54 D CA 0.624 54.645 54.000 0.035 0.000 0.851 54 D CB 0.667 41.468 40.800 0.000 0.000 0.976 54 D HN 0.433 nan 8.370 nan 0.000 0.505 55 Q N 0.999 120.876 119.800 0.127 0.000 2.304 55 Q HA 0.331 4.671 4.340 0.000 0.000 0.270 55 Q C -2.749 173.224 176.000 -0.044 0.000 1.035 55 Q CA -1.857 53.970 55.803 0.039 0.000 0.781 55 Q CB 3.321 31.988 28.738 -0.120 0.000 1.261 55 Q HN -0.097 nan 8.270 nan 0.000 0.444 56 P HA 0.233 nan 4.420 nan 0.000 0.298 56 P C -0.847 176.289 177.300 -0.274 0.000 1.314 56 P CA -0.501 62.274 63.100 -0.542 0.000 0.854 56 P CB 1.539 32.921 31.700 -0.531 0.000 1.019 57 V N 5.971 125.685 119.914 -0.333 0.000 2.455 57 V HA 0.161 4.281 4.120 0.000 0.000 0.273 57 V C -1.978 174.084 176.094 -0.053 0.000 1.045 57 V CA -1.704 60.565 62.300 -0.052 0.000 0.976 57 V CB 0.610 32.458 31.823 0.041 0.000 0.993 57 V HN 0.515 nan 8.190 nan 0.000 0.475 58 P HA 0.104 nan 4.420 nan 0.000 0.265 58 P C -0.580 176.879 177.300 0.265 0.000 1.222 58 P CA 0.398 63.557 63.100 0.098 0.000 0.767 58 P CB -0.042 31.667 31.700 0.014 0.000 0.801 59 F N 3.745 123.691 119.950 -0.007 0.000 2.351 59 F HA 0.222 4.749 4.527 0.000 0.000 0.362 59 F C 1.438 177.210 175.800 -0.046 0.000 1.131 59 F CA -0.512 57.474 58.000 -0.024 0.000 1.187 59 F CB 0.839 39.875 39.000 0.059 0.000 1.434 59 F HN 0.265 nan 8.300 nan 0.000 0.553 60 K N 1.589 121.822 120.400 -0.279 0.000 2.284 60 K HA -0.056 4.264 4.320 0.000 0.000 0.198 60 K C 1.577 177.936 176.600 -0.402 0.000 1.048 60 K CA 0.419 56.234 56.287 -0.786 0.000 0.987 60 K CB 0.355 32.133 32.500 -1.203 0.000 0.800 60 K HN 0.527 nan 8.250 nan 0.000 0.486 61 Q N -0.139 119.454 119.800 -0.345 0.000 2.388 61 Q HA 0.024 4.364 4.340 0.000 0.000 0.204 61 Q C 0.282 176.057 176.000 -0.376 0.000 0.946 61 Q CA 0.398 55.958 55.803 -0.405 0.000 0.880 61 Q CB 0.666 29.034 28.738 -0.617 0.000 0.997 61 Q HN 0.240 nan 8.270 nan 0.000 0.552 62 H N 1.871 120.874 119.070 -0.112 0.000 2.508 62 H HA 0.175 4.731 4.556 0.000 0.000 0.224 62 H C -0.382 174.976 175.328 0.051 0.000 1.723 62 H CA -0.024 55.979 56.048 -0.075 0.000 1.251 62 H CB -0.023 29.626 29.762 -0.188 0.000 1.627 62 H HN 0.470 nan 8.280 nan 0.000 0.543 63 N N -0.352 118.477 118.700 0.215 0.000 2.187 63 N HA -0.077 4.663 4.740 0.000 0.000 0.212 63 N C 0.114 175.764 175.510 0.234 0.000 1.152 63 N CA -0.267 52.966 53.050 0.306 0.000 0.872 63 N CB 0.174 38.893 38.487 0.388 0.000 1.025 63 N HN 0.093 nan 8.380 nan 0.000 0.514 64 S N -0.402 115.406 115.700 0.180 0.000 2.546 64 S HA 0.413 4.883 4.470 0.000 0.000 0.290 64 S C 1.435 176.108 174.600 0.123 0.000 1.262 64 S CA 0.260 58.541 58.200 0.134 0.000 1.083 64 S CB 0.296 63.559 63.200 0.105 0.000 0.859 64 S HN 0.677 nan 8.310 nan 0.000 0.495 65 G N 1.859 110.717 108.800 0.097 0.000 2.267 65 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 65 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 65 G C 0.151 175.098 174.900 0.078 0.000 0.998 65 G CA -0.061 45.082 45.100 0.073 0.000 0.620 65 G HN 1.247 nan 8.290 nan 0.000 0.529 66 V N 1.938 121.926 119.914 0.123 0.000 2.655 66 V HA 0.498 4.618 4.120 0.000 0.000 0.300 66 V C 1.503 177.650 176.094 0.088 0.000 1.044 66 V CA 0.320 62.690 62.300 0.116 0.000 1.095 66 V CB 1.054 32.982 31.823 0.176 0.000 0.952 66 V HN 0.802 nan 8.190 nan 0.000 0.485 67 G N 2.841 111.666 108.800 0.043 0.000 2.432 67 G HA2 0.286 4.246 3.960 0.000 0.000 0.257 67 G HA3 0.286 4.246 3.960 0.000 0.000 0.257 67 G C -0.237 174.720 174.900 0.096 0.000 1.238 67 G CA -0.433 44.675 45.100 0.014 0.000 0.838 67 G HN 0.856 nan 8.290 nan 0.000 0.547 68 H N 1.025 120.059 119.070 -0.061 0.000 2.897 68 H HA 0.126 4.682 4.556 0.000 0.000 0.347 68 H C -0.046 175.243 175.328 -0.065 0.000 1.068 68 H CA -0.051 55.947 56.048 -0.084 0.000 1.426 68 H CB 0.904 30.605 29.762 -0.100 0.000 1.410 68 H HN 0.095 nan 8.280 nan 0.000 0.597 69 K N 1.846 122.265 120.400 0.032 0.000 2.413 69 K HA 0.081 4.401 4.320 0.000 0.000 0.257 69 K C 0.861 177.456 176.600 -0.009 0.000 0.946 69 K CA -0.361 55.925 56.287 -0.002 0.000 0.823 69 K CB 1.992 34.449 32.500 -0.072 0.000 1.109 69 K HN 0.722 nan 8.250 nan 0.000 0.427 70 S N 2.602 118.309 115.700 0.010 0.000 2.370 70 S HA -0.175 4.295 4.470 0.000 0.000 0.226 70 S C 1.355 175.955 174.600 0.001 0.000 1.033 70 S CA 1.062 59.264 58.200 0.003 0.000 1.011 70 S CB -0.083 63.124 63.200 0.012 0.000 0.852 70 S HN 0.571 nan 8.310 nan 0.000 0.457 71 K N 0.856 121.263 120.400 0.011 0.000 2.280 71 K HA 0.106 4.426 4.320 0.000 0.000 0.202 71 K C 0.134 176.741 176.600 0.013 0.000 1.047 71 K CA 0.423 56.720 56.287 0.017 0.000 0.942 71 K CB -0.415 32.105 32.500 0.032 0.000 0.739 71 K HN 0.266 nan 8.250 nan 0.000 0.457 72 V N 2.758 122.673 119.914 0.001 0.000 2.540 72 V HA -0.069 4.051 4.120 0.000 0.000 0.297 72 V C -0.134 175.975 176.094 0.024 0.000 1.024 72 V CA 0.103 62.417 62.300 0.022 0.000 1.105 72 V CB 0.720 32.564 31.823 0.035 0.000 0.938 72 V HN 0.155 nan 8.190 nan 0.000 0.482 73 D N 3.227 123.651 120.400 0.041 0.000 2.308 73 D HA 0.579 5.219 4.640 0.000 0.000 0.242 73 D C 0.785 177.122 176.300 0.062 0.000 1.059 73 D CA 0.709 54.728 54.000 0.032 0.000 0.830 73 D CB 1.403 42.214 40.800 0.019 0.000 1.161 73 D HN 0.749 nan 8.370 nan 0.000 0.494 74 G N 3.313 112.147 108.800 0.057 0.000 2.199 74 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 74 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 74 G C -0.015 175.011 174.900 0.210 0.000 0.982 74 G CA 0.290 45.447 45.100 0.094 0.000 0.632 74 G HN 0.496 nan 8.290 nan 0.000 0.529 75 W N -0.004 121.247 121.300 -0.082 0.000 3.098 75 W HA 0.464 5.124 4.660 0.000 0.000 0.367 75 W C -0.112 176.310 176.519 -0.161 0.000 1.163 75 W CA 0.419 57.700 57.345 -0.106 0.000 1.113 75 W CB 1.196 30.605 29.460 -0.084 0.000 1.501 75 W HN 0.078 nan 8.180 nan 0.000 0.598 76 D N 0.525 120.286 120.400 -1.065 0.000 2.753 76 D HA 0.218 4.858 4.640 0.000 0.000 0.291 76 D C 0.269 176.263 176.300 -0.510 0.000 1.075 76 D CA 0.191 53.669 54.000 -0.870 0.000 0.946 76 D CB -0.430 39.485 40.800 -1.475 0.000 1.376 76 D HN 0.266 nan 8.370 nan 0.000 0.482 77 A N -0.018 122.596 122.820 -0.343 0.000 2.309 77 A HA 0.715 5.035 4.320 0.000 0.000 0.298 77 A C 0.410 178.068 177.584 0.124 0.000 1.165 77 A CA 0.230 52.305 52.037 0.063 0.000 0.821 77 A CB 0.843 19.977 19.000 0.224 0.000 1.102 77 A HN 0.461 nan 8.150 nan 0.000 0.500 78 G N 0.937 109.652 108.800 -0.142 0.000 2.646 78 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 78 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 78 G C -1.011 173.400 174.900 -0.815 0.000 1.445 78 G CA -0.710 44.105 45.100 -0.474 0.000 0.814 78 G HN 0.806 nan 8.290 nan 0.000 0.495 79 R N -1.438 118.289 120.500 -1.289 0.000 2.906 79 R HA 0.460 4.800 4.340 0.000 0.000 0.258 79 R C -1.447 174.251 176.300 -1.005 0.000 1.156 79 R CA -0.892 54.575 56.100 -1.055 0.000 0.996 79 R CB 1.577 31.331 30.300 -0.910 0.000 1.259 79 R HN 0.496 nan 8.270 nan 0.000 0.462 80 Y N 0.186 120.316 120.300 -0.284 0.000 2.747 80 Y HA 0.308 4.858 4.550 0.000 0.000 0.362 80 Y C -2.093 173.725 175.900 -0.138 0.000 1.026 80 Y CA -2.450 55.539 58.100 -0.186 0.000 1.135 80 Y CB 0.605 38.981 38.460 -0.141 0.000 1.175 80 Y HN 0.219 nan 8.280 nan 0.000 0.643 81 P HA -0.028 nan 4.420 nan 0.000 0.245 81 P C 0.684 178.012 177.300 0.046 0.000 1.670 81 P CA 0.315 63.378 63.100 -0.061 0.000 1.146 81 P CB 0.011 31.631 31.700 -0.134 0.000 1.954 82 E N 2.000 122.241 120.200 0.068 0.000 2.085 82 E HA -0.267 4.083 4.350 0.000 0.000 0.194 82 E C 1.701 178.355 176.600 0.090 0.000 0.994 82 E CA 1.232 57.671 56.400 0.066 0.000 0.801 82 E CB -0.345 29.386 29.700 0.051 0.000 0.743 82 E HN 0.232 nan 8.360 nan 0.000 0.453 83 K N 0.772 121.242 120.400 0.117 0.000 1.973 83 K HA -0.127 4.193 4.320 0.000 0.000 0.212 83 K C 2.318 179.014 176.600 0.159 0.000 1.047 83 K CA 1.510 57.872 56.287 0.125 0.000 0.937 83 K CB -0.476 32.102 32.500 0.129 0.000 0.721 83 K HN 0.207 nan 8.250 nan 0.000 0.440 84 A N 0.653 123.601 122.820 0.213 0.000 1.948 84 A HA -0.178 4.142 4.320 0.000 0.000 0.220 84 A C 2.186 179.969 177.584 0.332 0.000 1.177 84 A CA 2.273 54.480 52.037 0.283 0.000 0.636 84 A CB -0.739 18.450 19.000 0.315 0.000 0.815 84 A HN 0.431 nan 8.150 nan 0.000 0.449 85 S N -0.360 115.455 115.700 0.192 0.000 2.368 85 S HA -0.143 4.327 4.470 0.000 0.000 0.225 85 S C 1.898 176.614 174.600 0.193 0.000 1.030 85 S CA 1.540 59.833 58.200 0.154 0.000 0.999 85 S CB -0.236 62.989 63.200 0.041 0.000 0.844 85 S HN 0.645 nan 8.310 nan 0.000 0.459 86 K N 1.292 121.778 120.400 0.143 0.000 2.152 86 K HA -0.026 4.294 4.320 0.000 0.000 0.206 86 K C 2.189 178.863 176.600 0.124 0.000 1.048 86 K CA 1.187 57.541 56.287 0.112 0.000 0.933 86 K CB -0.240 32.309 32.500 0.082 0.000 0.721 86 K HN 0.354 nan 8.250 nan 0.000 0.447 87 A N 0.122 123.035 122.820 0.156 0.000 2.016 87 A HA -0.026 4.294 4.320 0.000 0.000 0.217 87 A C 1.693 179.308 177.584 0.051 0.000 1.162 87 A CA 0.744 52.834 52.037 0.088 0.000 0.662 87 A CB -0.331 18.708 19.000 0.065 0.000 0.812 87 A HN 0.151 nan 8.150 nan 0.000 0.450 88 F N -0.060 119.919 119.950 0.049 0.000 2.367 88 F HA 0.060 4.587 4.527 0.000 0.000 0.298 88 F C 1.975 177.803 175.800 0.047 0.000 1.094 88 F CA 0.756 58.786 58.000 0.050 0.000 1.409 88 F CB -0.180 38.855 39.000 0.060 0.000 1.064 88 F HN 0.097 nan 8.300 nan 0.000 0.528 89 L N -0.471 120.876 121.223 0.208 0.000 2.083 89 L HA -0.219 4.121 4.340 0.000 0.000 0.209 89 L C 1.986 178.904 176.870 0.080 0.000 1.083 89 L CA 1.161 56.079 54.840 0.130 0.000 0.752 89 L CB -0.576 41.543 42.059 0.101 0.000 0.899 89 L HN 0.071 nan 8.230 nan 0.000 0.433 90 D N -0.000 120.434 120.400 0.056 0.000 2.097 90 D HA -0.183 4.457 4.640 0.000 0.000 0.197 90 D C 2.077 178.382 176.300 0.009 0.000 0.984 90 D CA 0.974 54.989 54.000 0.025 0.000 0.826 90 D CB -0.181 40.623 40.800 0.008 0.000 0.973 90 D HN 0.120 nan 8.370 nan 0.000 0.460 91 L N 0.855 122.064 121.223 -0.023 0.000 2.043 91 L HA -0.165 4.176 4.340 0.000 0.000 0.212 91 L C 2.213 179.092 176.870 0.014 0.000 1.075 91 L CA 1.470 56.283 54.840 -0.044 0.000 0.752 91 L CB -0.564 41.406 42.059 -0.150 0.000 0.891 91 L HN 0.019 nan 8.230 nan 0.000 0.432 92 L N -0.873 120.381 121.223 0.052 0.000 2.109 92 L HA -0.175 4.165 4.340 0.000 0.000 0.207 92 L C 2.549 179.451 176.870 0.052 0.000 1.086 92 L CA 1.434 56.314 54.840 0.067 0.000 0.760 92 L CB -0.563 41.554 42.059 0.097 0.000 0.910 92 L HN 0.440 nan 8.230 nan 0.000 0.437 93 E N 0.570 120.798 120.200 0.047 0.000 2.110 93 E HA -0.281 4.069 4.350 0.000 0.000 0.193 93 E C 1.869 178.489 176.600 0.034 0.000 0.988 93 E CA 1.693 58.116 56.400 0.039 0.000 0.804 93 E CB 0.071 29.791 29.700 0.034 0.000 0.745 93 E HN 0.414 nan 8.360 nan 0.000 0.458 94 N N 0.075 118.791 118.700 0.028 0.000 2.109 94 N HA -0.103 4.637 4.740 0.000 0.000 0.188 94 N C 1.705 177.236 175.510 0.035 0.000 1.034 94 N CA 1.857 54.922 53.050 0.025 0.000 0.846 94 N CB -0.315 38.183 38.487 0.018 0.000 1.010 94 N HN 0.227 nan 8.380 nan 0.000 0.425 95 A N 0.347 123.189 122.820 0.036 0.000 1.869 95 A HA -0.177 4.143 4.320 0.000 0.000 0.218 95 A C 2.423 180.028 177.584 0.035 0.000 1.203 95 A CA 2.208 54.267 52.037 0.036 0.000 0.638 95 A CB -1.316 17.707 19.000 0.038 0.000 0.831 95 A HN 0.205 nan 8.150 nan 0.000 0.450 96 V N -0.068 119.870 119.914 0.039 0.000 2.392 96 V HA -0.210 3.910 4.120 0.000 0.000 0.249 96 V C 2.761 178.894 176.094 0.064 0.000 1.059 96 V CA 2.024 64.352 62.300 0.046 0.000 1.051 96 V CB -1.519 30.333 31.823 0.048 0.000 0.658 96 V HN 0.692 nan 8.190 nan 0.000 0.455 97 G N 0.166 109.001 108.800 0.058 0.000 2.480 97 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 97 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 97 G C 1.330 176.288 174.900 0.096 0.000 1.200 97 G CA 1.202 46.341 45.100 0.064 0.000 0.782 97 G HN 0.623 nan 8.290 nan 0.000 0.554 98 N N 1.147 119.897 118.700 0.085 0.000 2.091 98 N HA -0.167 4.573 4.740 0.000 0.000 0.193 98 N C 2.544 178.159 175.510 0.174 0.000 1.021 98 N CA 0.989 54.111 53.050 0.119 0.000 0.862 98 N CB -0.228 38.308 38.487 0.082 0.000 1.018 98 N HN 0.375 nan 8.380 nan 0.000 0.429 99 A N 1.699 124.599 122.820 0.133 0.000 1.892 99 A HA -0.232 4.088 4.320 0.000 0.000 0.218 99 A C 1.786 179.548 177.584 0.298 0.000 1.188 99 A CA 1.844 53.990 52.037 0.181 0.000 0.631 99 A CB -0.429 18.608 19.000 0.061 0.000 0.822 99 A HN 0.219 nan 8.150 nan 0.000 0.447 100 D N -1.650 118.870 120.400 0.201 0.000 2.103 100 D HA -0.132 4.508 4.640 0.000 0.000 0.199 100 D C 1.727 178.124 176.300 0.162 0.000 0.978 100 D CA 1.713 55.814 54.000 0.169 0.000 0.829 100 D CB -0.617 40.258 40.800 0.125 0.000 0.981 100 D HN 0.696 nan 8.370 nan 0.000 0.464 101 H N 0.996 120.114 119.070 0.079 0.000 2.518 101 H HA -0.033 4.523 4.556 0.000 0.000 0.292 101 H C 1.443 176.803 175.328 0.053 0.000 1.068 101 H CA 1.303 57.383 56.048 0.054 0.000 1.275 101 H CB 0.099 29.890 29.762 0.049 0.000 1.375 101 H HN 0.137 nan 8.280 nan 0.000 0.563 102 Q N -1.493 118.361 119.800 0.090 0.000 2.319 102 Q HA 0.185 4.525 4.340 0.000 0.000 0.202 102 Q C 1.255 177.157 176.000 -0.164 0.000 0.896 102 Q CA 0.331 56.143 55.803 0.015 0.000 0.942 102 Q CB 1.021 29.930 28.738 0.285 0.000 1.083 102 Q HN 0.682 nan 8.270 nan 0.000 0.510 103 G N 0.337 109.078 108.800 -0.099 0.000 2.279 103 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 103 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 103 G C 0.069 174.886 174.900 -0.138 0.000 1.015 103 G CA -0.348 44.644 45.100 -0.180 0.000 0.621 103 G HN 0.252 nan 8.290 nan 0.000 0.506 104 F N 1.559 121.508 119.950 -0.000 0.000 2.527 104 F HA 0.476 5.003 4.527 0.000 0.000 0.316 104 F C 0.983 176.791 175.800 0.013 0.000 1.258 104 F CA 0.420 58.424 58.000 0.007 0.000 1.314 104 F CB 0.314 39.321 39.000 0.011 0.000 1.200 104 F HN 0.006 nan 8.300 nan 0.000 0.577 105 D N 0.473 121.020 120.400 0.245 0.000 2.518 105 D HA 0.223 4.863 4.640 0.000 0.000 0.230 105 D C 1.099 177.471 176.300 0.120 0.000 1.138 105 D CA 0.019 54.100 54.000 0.136 0.000 0.964 105 D CB 0.441 41.299 40.800 0.097 0.000 1.011 105 D HN 0.547 nan 8.370 nan 0.000 0.517 106 G N 2.836 111.705 108.800 0.115 0.000 2.764 106 G HA2 -0.375 3.585 3.960 0.000 0.000 0.219 106 G HA3 -0.375 3.585 3.960 0.000 0.000 0.219 106 G C 1.208 176.137 174.900 0.048 0.000 1.259 106 G CA 0.992 46.136 45.100 0.072 0.000 0.793 106 G HN 0.591 nan 8.290 nan 0.000 0.633 107 E N 0.645 120.876 120.200 0.051 0.000 2.136 107 E HA -0.219 4.131 4.350 0.000 0.000 0.202 107 E C 2.616 179.238 176.600 0.037 0.000 1.019 107 E CA 1.076 57.502 56.400 0.043 0.000 0.819 107 E CB -0.297 29.429 29.700 0.043 0.000 0.739 107 E HN 0.459 nan 8.360 nan 0.000 0.458 108 A N 0.586 123.430 122.820 0.040 0.000 2.238 108 A HA 0.059 4.379 4.320 0.000 0.000 0.208 108 A C 0.989 178.590 177.584 0.027 0.000 1.177 108 A CA 0.069 52.127 52.037 0.035 0.000 0.804 108 A CB -0.164 18.860 19.000 0.041 0.000 0.823 108 A HN 0.083 nan 8.150 nan 0.000 0.482 109 M N 0.188 119.798 119.600 0.017 0.000 2.247 109 M HA 0.173 4.653 4.480 0.000 0.000 0.326 109 M C -0.206 176.089 176.300 -0.008 0.000 1.134 109 M CA 0.332 55.627 55.300 -0.009 0.000 1.136 109 M CB 0.871 33.439 32.600 -0.054 0.000 1.454 109 M HN 0.075 nan 8.290 nan 0.000 0.467 110 T N 2.635 117.179 114.554 -0.016 0.000 2.845 110 T HA 0.429 4.779 4.350 0.000 0.000 0.288 110 T C 0.327 175.023 174.700 -0.006 0.000 0.980 110 T CA -0.499 61.596 62.100 -0.008 0.000 1.071 110 T CB 0.450 69.314 68.868 -0.006 0.000 0.941 110 T HN 0.428 nan 8.240 nan 0.000 0.487 111 I N 4.056 124.629 120.570 0.004 0.000 2.357 111 I HA 0.085 4.255 4.170 0.000 0.000 0.300 111 I C 1.743 177.876 176.117 0.027 0.000 1.159 111 I CA -0.011 61.300 61.300 0.019 0.000 1.339 111 I CB 0.276 38.289 38.000 0.021 0.000 1.458 111 I HN 0.706 nan 8.210 nan 0.000 0.577 112 K N 5.336 125.762 120.400 0.042 0.000 2.097 112 K HA -0.102 4.218 4.320 0.000 0.000 0.205 112 K C 0.609 177.296 176.600 0.146 0.000 1.050 112 K CA 1.250 57.577 56.287 0.068 0.000 0.938 112 K CB 0.313 32.845 32.500 0.053 0.000 0.718 112 K HN 0.578 nan 8.250 nan 0.000 0.442 113 H N -0.975 118.117 119.070 0.035 0.000 3.087 113 H HA 0.287 4.843 4.556 0.000 0.000 0.348 113 H C -2.217 173.161 175.328 0.084 0.000 1.092 113 H CA -0.661 55.421 56.048 0.057 0.000 1.285 113 H CB 1.915 31.719 29.762 0.070 0.000 1.875 113 H HN -0.053 nan 8.280 nan 0.000 0.512 114 V N 4.398 124.051 119.914 -0.435 0.000 2.577 114 V HA 0.749 4.869 4.120 0.000 0.000 0.294 114 V C -1.636 174.284 176.094 -0.291 0.000 1.052 114 V CA 0.214 62.377 62.300 -0.227 0.000 0.891 114 V CB 0.965 32.792 31.823 0.007 0.000 1.017 114 V HN 0.970 nan 8.190 nan 0.000 0.436 115 A N 5.432 128.126 122.820 -0.211 0.000 2.449 115 A HA 1.018 5.338 4.320 0.000 0.000 0.302 115 A C -0.304 177.274 177.584 -0.009 0.000 1.048 115 A CA -0.091 51.870 52.037 -0.128 0.000 0.708 115 A CB 1.971 20.901 19.000 -0.117 0.000 1.274 115 A HN 2.013 nan 8.150 nan 0.000 0.410 116 A N 1.310 124.098 122.820 -0.054 0.000 2.312 116 A HA 0.804 5.124 4.320 0.000 0.000 0.328 116 A C -0.736 176.816 177.584 -0.053 0.000 1.158 116 A CA -0.344 51.763 52.037 0.116 0.000 0.821 116 A CB 0.396 19.568 19.000 0.286 0.000 1.170 116 A HN 0.981 nan 8.150 nan 0.000 0.490 117 H N 0.087 119.282 119.070 0.209 0.000 2.856 117 H HA 0.385 4.941 4.556 0.000 0.000 0.355 117 H C -0.650 174.428 175.328 -0.416 0.000 1.079 117 H CA -0.595 55.444 56.048 -0.014 0.000 1.240 117 H CB 1.549 31.287 29.762 -0.041 0.000 1.701 117 H HN 0.669 nan 8.280 nan 0.000 0.527 118 K N 2.747 122.619 120.400 -0.881 0.000 2.310 118 K HA 0.173 4.493 4.320 0.000 0.000 0.290 118 K C 0.102 176.483 176.600 -0.365 0.000 1.077 118 K CA -0.110 55.644 56.287 -0.888 0.000 0.922 118 K CB 0.422 32.213 32.500 -1.181 0.000 1.057 118 K HN 0.453 nan 8.250 nan 0.000 0.479 119 V N 3.067 122.838 119.914 -0.239 0.000 3.235 119 V HA 0.180 4.300 4.120 0.000 0.000 0.259 119 V C 0.922 176.940 176.094 -0.125 0.000 1.133 119 V CA 0.962 63.175 62.300 -0.145 0.000 1.128 119 V CB -0.065 31.691 31.823 -0.111 0.000 0.757 119 V HN 1.046 nan 8.190 nan 0.000 0.469 120 G N -0.450 108.265 108.800 -0.142 0.000 2.341 120 G HA2 0.285 4.245 3.960 0.000 0.000 0.293 120 G HA3 0.285 4.245 3.960 0.000 0.000 0.293 120 G C -1.694 173.147 174.900 -0.098 0.000 1.298 120 G CA -0.774 44.264 45.100 -0.104 0.000 0.868 120 G HN 0.120 nan 8.290 nan 0.000 0.540 121 E N -0.287 119.870 120.200 -0.071 0.000 2.238 121 E HA 0.404 4.754 4.350 0.000 0.000 0.267 121 E C -0.738 175.838 176.600 -0.040 0.000 0.887 121 E CA -0.741 55.623 56.400 -0.060 0.000 0.769 121 E CB 2.717 32.385 29.700 -0.054 0.000 1.187 121 E HN 0.510 nan 8.360 nan 0.000 0.416 122 Q N 3.049 122.829 119.800 -0.033 0.000 2.377 122 Q HA 0.104 4.444 4.340 0.000 0.000 0.249 122 Q C -0.725 175.274 176.000 -0.002 0.000 1.005 122 Q CA -0.327 55.467 55.803 -0.015 0.000 0.912 122 Q CB 0.651 29.383 28.738 -0.011 0.000 1.223 122 Q HN 0.435 nan 8.270 nan 0.000 0.459 123 Q N 1.891 121.694 119.800 0.006 0.000 2.337 123 Q HA 0.382 4.722 4.340 0.000 0.000 0.270 123 Q C -0.186 175.845 176.000 0.053 0.000 1.002 123 Q CA 0.183 56.001 55.803 0.024 0.000 0.888 123 Q CB 1.134 29.883 28.738 0.019 0.000 1.222 123 Q HN 0.737 nan 8.270 nan 0.000 0.400 124 G N 1.446 110.300 108.800 0.090 0.000 2.620 124 G HA2 0.585 4.545 3.960 0.000 0.000 0.301 124 G HA3 0.585 4.545 3.960 0.000 0.000 0.301 124 G C -1.436 173.566 174.900 0.170 0.000 1.347 124 G CA -0.606 44.582 45.100 0.147 0.000 0.971 124 G HN 0.340 nan 8.290 nan 0.000 0.488 125 R N -0.100 120.472 120.500 0.121 0.000 2.562 125 R HA 0.679 5.019 4.340 0.000 0.000 0.298 125 R C -0.764 175.538 176.300 0.003 0.000 0.961 125 R CA -0.953 55.193 56.100 0.077 0.000 0.881 125 R CB 1.620 31.940 30.300 0.033 0.000 1.159 125 R HN 0.527 nan 8.270 nan 0.000 0.450 126 K N 4.229 124.602 120.400 -0.046 0.000 2.579 126 K HA 0.519 4.839 4.320 0.000 0.000 0.250 126 K C -2.722 173.767 176.600 -0.184 0.000 0.952 126 K CA -1.939 54.194 56.287 -0.257 0.000 0.857 126 K CB 1.585 33.730 32.500 -0.591 0.000 1.123 126 K HN 0.290 nan 8.250 nan 0.000 0.433 127 P HA 0.040 nan 4.420 nan 0.000 0.265 127 P C -0.744 176.487 177.300 -0.114 0.000 1.187 127 P CA -0.014 63.018 63.100 -0.113 0.000 0.766 127 P CB 0.539 32.176 31.700 -0.105 0.000 0.820 128 R N 1.421 121.880 120.500 -0.069 0.000 2.922 128 R HA 0.762 5.102 4.340 0.000 0.000 0.256 128 R C -0.312 175.966 176.300 -0.037 0.000 1.138 128 R CA -1.178 54.890 56.100 -0.053 0.000 0.995 128 R CB 0.801 31.084 30.300 -0.028 0.000 1.226 128 R HN 0.450 nan 8.270 nan 0.000 0.481 129 A N 0.873 123.677 122.820 -0.026 0.000 2.346 129 A HA 0.400 4.720 4.320 0.000 0.000 0.252 129 A C 0.456 178.032 177.584 -0.013 0.000 1.089 129 A CA -0.083 51.943 52.037 -0.019 0.000 0.797 129 A CB 0.019 19.011 19.000 -0.013 0.000 1.047 129 A HN 0.781 nan 8.150 nan 0.000 0.494 130 M N -0.994 118.599 119.600 -0.011 0.000 2.872 130 M HA -0.189 4.291 4.480 0.000 0.000 0.200 130 M C 0.971 177.265 176.300 -0.009 0.000 0.582 130 M CA 1.416 56.711 55.300 -0.008 0.000 0.706 130 M CB -2.801 29.796 32.600 -0.004 0.000 2.560 130 M HN 2.468 nan 8.290 nan 0.000 0.476 131 G N 0.735 109.527 108.800 -0.013 0.000 2.198 131 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 131 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 131 G C 0.115 175.007 174.900 -0.012 0.000 1.025 131 G CA 0.863 45.955 45.100 -0.013 0.000 0.769 131 G HN 0.890 nan 8.290 nan 0.000 0.507 132 R N -0.210 120.283 120.500 -0.012 0.000 2.778 132 R HA 0.851 5.191 4.340 0.000 0.000 0.277 132 R C -0.109 176.183 176.300 -0.013 0.000 0.977 132 R CA 0.045 56.140 56.100 -0.008 0.000 0.950 132 R CB 1.630 31.929 30.300 -0.002 0.000 1.165 132 R HN 0.776 nan 8.270 nan 0.000 0.474 133 A N 1.096 123.912 122.820 -0.007 0.000 2.386 133 A HA 0.719 5.039 4.320 0.000 0.000 0.308 133 A C -1.123 176.469 177.584 0.014 0.000 1.128 133 A CA -0.517 51.515 52.037 -0.009 0.000 0.789 133 A CB 1.729 20.722 19.000 -0.012 0.000 1.325 133 A HN 0.905 nan 8.150 nan 0.000 0.437 134 S N -0.649 115.069 115.700 0.029 0.000 2.607 134 S HA 0.770 5.241 4.470 0.000 0.000 0.273 134 S C -0.155 174.518 174.600 0.122 0.000 1.148 134 S CA -0.183 58.058 58.200 0.069 0.000 0.833 134 S CB 0.995 64.245 63.200 0.082 0.000 1.130 134 S HN 2.231 nan 8.310 nan 0.000 0.470 135 A N 1.334 124.230 122.820 0.127 0.000 2.561 135 A HA 0.398 4.718 4.320 0.000 0.000 0.234 135 A C -0.268 177.492 177.584 0.294 0.000 1.055 135 A CA -0.083 52.047 52.037 0.154 0.000 0.756 135 A CB -0.148 18.904 19.000 0.087 0.000 0.986 135 A HN 1.049 nan 8.150 nan 0.000 0.505 136 W N 4.279 125.576 121.300 -0.005 0.000 1.752 136 W HA 0.179 4.839 4.660 0.000 0.000 0.308 136 W C -1.173 175.341 176.519 -0.007 0.000 0.978 136 W CA -0.759 56.583 57.345 -0.005 0.000 1.401 136 W CB 0.631 30.090 29.460 -0.002 0.000 1.522 136 W HN 0.845 nan 8.180 nan 0.000 0.359 137 N N 1.203 119.873 118.700 -0.050 0.000 2.476 137 N HA 0.417 5.157 4.740 0.000 0.000 0.276 137 N C -0.599 174.832 175.510 -0.133 0.000 1.204 137 N CA -0.299 52.715 53.050 -0.059 0.000 0.974 137 N CB 1.696 40.160 38.487 -0.038 0.000 1.204 137 N HN -0.087 nan 8.380 nan 0.000 0.543 138 S N 1.040 116.691 115.700 -0.082 0.000 2.498 138 S HA 0.468 4.938 4.470 0.000 0.000 0.317 138 S C -2.538 172.016 174.600 -0.076 0.000 1.090 138 S CA -1.066 57.082 58.200 -0.086 0.000 1.089 138 S CB 1.842 65.013 63.200 -0.049 0.000 0.997 138 S HN 0.329 nan 8.310 nan 0.000 0.470 139 P HA 0.214 nan 4.420 nan 0.000 0.271 139 P C -0.886 176.372 177.300 -0.071 0.000 1.218 139 P CA -0.322 62.728 63.100 -0.083 0.000 0.780 139 P CB 0.400 32.060 31.700 -0.066 0.000 0.901 140 Q N 0.915 120.658 119.800 -0.094 0.000 2.325 140 Q HA 0.480 4.820 4.340 0.000 0.000 0.270 140 Q C -1.048 174.887 176.000 -0.108 0.000 1.020 140 Q CA -0.831 54.923 55.803 -0.081 0.000 0.785 140 Q CB 1.853 30.546 28.738 -0.075 0.000 1.259 140 Q HN 0.177 nan 8.270 nan 0.000 0.452 141 V N 1.715 121.591 119.914 -0.063 0.000 2.769 141 V HA 0.462 4.582 4.120 0.000 0.000 0.312 141 V C -0.575 175.495 176.094 -0.040 0.000 1.058 141 V CA -0.710 61.561 62.300 -0.048 0.000 0.952 141 V CB 2.138 33.998 31.823 0.062 0.000 1.019 141 V HN 0.685 nan 8.190 nan 0.000 0.445 142 D N 0.796 121.183 120.400 -0.021 0.000 2.433 142 D HA 0.748 5.388 4.640 0.000 0.000 0.236 142 D C -1.334 174.985 176.300 0.032 0.000 1.026 142 D CA -0.070 53.913 54.000 -0.028 0.000 0.884 142 D CB 2.278 43.047 40.800 -0.052 0.000 1.384 142 D HN 0.481 nan 8.370 nan 0.000 0.477 143 V N 1.303 121.199 119.914 -0.030 0.000 2.789 143 V HA 0.358 4.478 4.120 0.000 0.000 0.300 143 V C -1.643 174.415 176.094 -0.060 0.000 1.184 143 V CA -0.635 61.657 62.300 -0.013 0.000 0.930 143 V CB 1.698 33.423 31.823 -0.164 0.000 1.041 143 V HN 0.620 nan 8.190 nan 0.000 0.430 144 E N 6.289 126.493 120.200 0.008 0.000 2.242 144 E HA 0.737 5.087 4.350 0.000 0.000 0.275 144 E C -1.114 175.542 176.600 0.095 0.000 1.002 144 E CA -0.915 55.478 56.400 -0.012 0.000 0.841 144 E CB 2.644 32.327 29.700 -0.030 0.000 1.109 144 E HN 0.549 nan 8.360 nan 0.000 0.394 145 L N 2.688 124.014 121.223 0.172 0.000 2.455 145 L HA 0.538 4.878 4.340 0.000 0.000 0.264 145 L C -1.814 175.191 176.870 0.225 0.000 0.968 145 L CA -0.692 54.246 54.840 0.163 0.000 0.827 145 L CB 1.861 43.976 42.059 0.094 0.000 1.317 145 L HN 0.743 nan 8.230 nan 0.000 0.407 146 I N 5.893 126.576 120.570 0.187 0.000 2.468 146 I HA 0.366 4.536 4.170 0.000 0.000 0.285 146 I C -0.892 175.250 176.117 0.040 0.000 1.039 146 I CA -0.510 60.862 61.300 0.119 0.000 1.074 146 I CB 1.748 39.836 38.000 0.148 0.000 1.228 146 I HN 0.452 nan 8.210 nan 0.000 0.436 147 L N 6.116 127.322 121.223 -0.030 0.000 2.312 147 L HA 0.477 4.817 4.340 0.000 0.000 0.281 147 L C 0.072 176.855 176.870 -0.145 0.000 1.070 147 L CA -0.141 54.652 54.840 -0.078 0.000 0.805 147 L CB 1.366 43.358 42.059 -0.112 0.000 1.174 147 L HN 0.620 nan 8.230 nan 0.000 0.434 148 E N 2.652 122.784 120.200 -0.112 0.000 2.266 148 E HA 0.268 4.618 4.350 0.000 0.000 0.268 148 E C -0.994 175.547 176.600 -0.098 0.000 0.879 148 E CA -0.747 55.583 56.400 -0.116 0.000 0.762 148 E CB 1.713 31.383 29.700 -0.049 0.000 1.199 148 E HN 0.508 nan 8.360 nan 0.000 0.422 149 E N 3.195 123.347 120.200 -0.080 0.000 2.413 149 E HA 0.102 4.452 4.350 0.000 0.000 0.263 149 E C -1.994 174.617 176.600 0.018 0.000 1.015 149 E CA -1.279 55.125 56.400 0.007 0.000 0.916 149 E CB 0.438 30.206 29.700 0.113 0.000 0.947 149 E HN 0.372 nan 8.360 nan 0.000 0.440 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.113 63.100 0.022 0.000 0.800 150 P CB 0.000 31.715 31.700 0.026 0.000 0.726