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 2vi7_1_B DATA FIRST_RESID 6 DATA SEQUENCE PTIRLERYSE RHVEGLTALY NDPAVARQVL QMPYQSVEQR RKRLHDSXDD DATA SEQUENCE DRLLILVALH QGDVIGSASL EQHPRIRRSH SGSIGMGVAV AWQGKGVGSR DATA SEQUENCE LLGELLDIAD NWMNLRRVEL TVYTDNAPAL ALYRKFGFET EGEMRDYAVR DATA SEQUENCE DGRFVDVYSM ARLR 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.411 177.300 0.185 0.000 1.155 6 P CA 0.000 63.222 63.100 0.204 0.000 0.800 6 P CB 0.000 31.829 31.700 0.215 0.000 0.726 7 T N 2.608 117.300 114.554 0.229 0.000 2.743 7 T HA 0.653 4.995 4.350 -0.013 0.000 0.293 7 T C 0.285 175.069 174.700 0.141 0.000 0.945 7 T CA -0.332 61.856 62.100 0.147 0.000 1.030 7 T CB 0.076 69.009 68.868 0.108 0.000 0.912 7 T HN 0.355 nan 8.240 nan 0.000 0.483 8 I N 3.722 124.325 120.570 0.056 0.000 2.354 8 I HA 0.342 4.504 4.170 -0.013 0.000 0.286 8 I C 0.384 176.488 176.117 -0.022 0.000 1.007 8 I CA -0.829 60.463 61.300 -0.014 0.000 1.167 8 I CB 1.475 39.437 38.000 -0.064 0.000 1.320 8 I HN 0.555 nan 8.210 nan 0.000 0.458 9 R N 5.902 126.383 120.500 -0.031 0.000 2.459 9 R HA 0.683 5.015 4.340 -0.013 0.000 0.281 9 R C -0.884 175.380 176.300 -0.061 0.000 1.050 9 R CA -0.706 55.375 56.100 -0.031 0.000 1.055 9 R CB 1.447 31.735 30.300 -0.020 0.000 1.045 9 R HN 0.510 nan 8.270 nan 0.000 0.495 10 L N 2.100 123.291 121.223 -0.054 0.000 2.346 10 L HA 0.473 4.805 4.340 -0.013 0.000 0.276 10 L C -0.233 176.596 176.870 -0.067 0.000 1.006 10 L CA -0.431 54.364 54.840 -0.075 0.000 0.817 10 L CB 1.845 43.867 42.059 -0.061 0.000 1.272 10 L HN 0.619 nan 8.230 nan 0.000 0.421 11 E N 1.357 121.500 120.200 -0.095 0.000 2.390 11 E HA 0.357 4.699 4.350 -0.013 0.000 0.277 11 E C -1.366 175.203 176.600 -0.052 0.000 0.939 11 E CA -1.196 55.169 56.400 -0.059 0.000 0.769 11 E CB 2.785 32.474 29.700 -0.019 0.000 1.251 11 E HN 0.259 nan 8.360 nan 0.000 0.450 12 R N 1.645 122.151 120.500 0.010 0.000 2.449 12 R HA 0.038 4.370 4.340 -0.013 0.000 0.296 12 R C -1.215 175.165 176.300 0.133 0.000 1.047 12 R CA 0.043 56.167 56.100 0.040 0.000 1.018 12 R CB -0.199 30.112 30.300 0.018 0.000 0.962 12 R HN 0.622 nan 8.270 nan 0.000 0.428 13 Y N 4.670 124.964 120.300 -0.010 0.000 2.745 13 Y HA 0.083 4.625 4.550 -0.014 0.000 0.335 13 Y C -0.371 175.613 175.900 0.141 0.000 1.212 13 Y CA 0.655 58.795 58.100 0.067 0.000 1.535 13 Y CB 0.297 38.759 38.460 0.003 0.000 1.220 13 Y HN 0.828 nan 8.280 nan 0.000 0.531 14 S N 2.465 118.237 115.700 0.120 0.000 2.697 14 S HA 0.217 4.679 4.470 -0.013 0.000 0.289 14 S C 0.591 174.992 174.600 -0.333 0.000 1.149 14 S CA -0.480 57.570 58.200 -0.249 0.000 0.850 14 S CB 1.527 64.657 63.200 -0.117 0.000 1.151 14 S HN 0.779 nan 8.310 nan 0.000 0.491 15 E N 1.782 121.787 120.200 -0.326 0.000 2.172 15 E HA -0.305 4.037 4.350 -0.013 0.000 0.213 15 E C 1.985 178.485 176.600 -0.166 0.000 1.051 15 E CA 2.616 58.876 56.400 -0.233 0.000 0.860 15 E CB -0.325 29.307 29.700 -0.114 0.000 0.755 15 E HN 0.655 nan 8.360 nan 0.000 0.462 16 R N -0.786 119.562 120.500 -0.254 0.000 2.285 16 R HA -0.115 4.217 4.340 -0.013 0.000 0.213 16 R C 1.013 177.169 176.300 -0.240 0.000 1.068 16 R CA 1.796 57.736 56.100 -0.267 0.000 1.004 16 R CB -0.672 29.422 30.300 -0.343 0.000 0.873 16 R HN 0.475 nan 8.270 nan 0.000 0.467 17 H N -0.280 118.829 119.070 0.064 0.000 2.648 17 H HA 0.175 4.723 4.556 -0.013 0.000 0.265 17 H C 1.902 177.380 175.328 0.250 0.000 0.961 17 H CA 0.079 56.224 56.048 0.163 0.000 1.185 17 H CB 0.692 30.621 29.762 0.279 0.000 1.449 17 H HN -0.105 nan 8.280 nan 0.000 0.523 18 V N 1.068 121.173 119.914 0.319 0.000 2.324 18 V HA -0.312 3.800 4.120 -0.013 0.000 0.250 18 V C 2.264 178.472 176.094 0.190 0.000 1.060 18 V CA 2.154 64.636 62.300 0.303 0.000 1.042 18 V CB -0.295 31.612 31.823 0.140 0.000 0.650 18 V HN 0.517 nan 8.190 nan 0.000 0.450 19 E N 0.085 120.363 120.200 0.130 0.000 2.031 19 E HA -0.173 4.169 4.350 -0.013 0.000 0.193 19 E C 2.342 178.994 176.600 0.086 0.000 0.994 19 E CA 1.332 57.787 56.400 0.092 0.000 0.800 19 E CB -0.471 29.269 29.700 0.067 0.000 0.752 19 E HN 0.618 nan 8.360 nan 0.000 0.447 20 G N 1.140 109.997 108.800 0.095 0.000 2.408 20 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.217 20 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.217 20 G C 1.539 176.457 174.900 0.030 0.000 1.150 20 G CA 0.480 45.616 45.100 0.061 0.000 0.776 20 G HN 0.258 nan 8.290 nan 0.000 0.542 21 L N 0.332 121.588 121.223 0.054 0.000 2.109 21 L HA 0.008 4.340 4.340 -0.013 0.000 0.207 21 L C 2.922 179.841 176.870 0.082 0.000 1.086 21 L CA 1.714 56.556 54.840 0.003 0.000 0.760 21 L CB -0.341 41.645 42.059 -0.121 0.000 0.910 21 L HN 0.162 nan 8.230 nan 0.000 0.437 22 T N 0.058 114.670 114.554 0.096 0.000 2.746 22 T HA -0.159 4.183 4.350 -0.013 0.000 0.267 22 T C 1.858 176.603 174.700 0.075 0.000 1.039 22 T CA 1.312 63.473 62.100 0.103 0.000 1.142 22 T CB -0.314 68.609 68.868 0.092 0.000 0.866 22 T HN 0.556 nan 8.240 nan 0.000 0.444 23 A N 1.085 123.930 122.820 0.042 0.000 1.930 23 A HA 0.045 4.357 4.320 -0.013 0.000 0.217 23 A C 2.216 179.783 177.584 -0.028 0.000 1.175 23 A CA 1.109 53.152 52.037 0.010 0.000 0.627 23 A CB -0.691 18.316 19.000 0.012 0.000 0.815 23 A HN 0.424 nan 8.150 nan 0.000 0.443 24 L N -1.419 119.762 121.223 -0.069 0.000 2.017 24 L HA -0.128 4.204 4.340 -0.013 0.000 0.208 24 L C 2.086 178.806 176.870 -0.251 0.000 1.073 24 L CA 1.987 56.708 54.840 -0.200 0.000 0.745 24 L CB -0.766 41.090 42.059 -0.339 0.000 0.894 24 L HN 0.457 nan 8.230 nan 0.000 0.432 25 Y N -0.898 119.369 120.300 -0.054 0.000 2.529 25 Y HA 0.029 4.571 4.550 -0.014 0.000 0.290 25 Y C 1.863 177.732 175.900 -0.051 0.000 1.177 25 Y CA 0.309 58.379 58.100 -0.049 0.000 1.305 25 Y CB -0.243 38.185 38.460 -0.053 0.000 1.047 25 Y HN 0.308 nan 8.280 nan 0.000 0.522 26 N N -0.013 118.717 118.700 0.049 0.000 2.398 26 N HA -0.074 4.659 4.740 -0.013 0.000 0.188 26 N C -0.348 175.112 175.510 -0.083 0.000 1.122 26 N CA 0.450 53.483 53.050 -0.028 0.000 0.866 26 N CB -0.101 38.358 38.487 -0.046 0.000 0.970 26 N HN 0.204 nan 8.380 nan 0.000 0.462 27 D N 0.670 121.035 120.400 -0.058 0.000 2.336 27 D HA 0.135 4.767 4.640 -0.013 0.000 0.249 27 D C -1.674 174.597 176.300 -0.049 0.000 1.213 27 D CA -2.115 51.846 54.000 -0.065 0.000 0.870 27 D CB 1.387 42.152 40.800 -0.058 0.000 1.076 27 D HN -0.020 nan 8.370 nan 0.000 0.483 28 P HA -0.213 nan 4.420 nan 0.000 0.218 28 P C 0.924 178.212 177.300 -0.020 0.000 1.152 28 P CA 1.929 65.003 63.100 -0.043 0.000 0.857 28 P CB 0.193 31.860 31.700 -0.054 0.000 0.787 29 A N -1.311 121.496 122.820 -0.023 0.000 2.015 29 A HA -0.107 4.205 4.320 -0.013 0.000 0.219 29 A C 2.245 179.829 177.584 -0.000 0.000 1.163 29 A CA 1.515 53.544 52.037 -0.013 0.000 0.646 29 A CB -1.364 17.626 19.000 -0.017 0.000 0.806 29 A HN 0.065 nan 8.150 nan 0.000 0.448 30 V N -0.615 119.294 119.914 -0.008 0.000 2.331 30 V HA -0.081 4.031 4.120 -0.013 0.000 0.242 30 V C 3.023 179.158 176.094 0.068 0.000 1.034 30 V CA 1.493 63.789 62.300 -0.006 0.000 1.027 30 V CB -1.114 30.652 31.823 -0.095 0.000 0.667 30 V HN 0.555 nan 8.190 nan 0.000 0.457 31 A N 1.721 124.590 122.820 0.083 0.000 1.892 31 A HA -0.289 4.023 4.320 -0.013 0.000 0.218 31 A C 2.306 179.961 177.584 0.119 0.000 1.188 31 A CA 2.424 54.539 52.037 0.131 0.000 0.631 31 A CB -0.655 18.395 19.000 0.084 0.000 0.822 31 A HN 0.700 nan 8.150 nan 0.000 0.447 32 R N -1.230 119.314 120.500 0.073 0.000 2.193 32 R HA -0.106 4.226 4.340 -0.013 0.000 0.229 32 R C 1.252 177.630 176.300 0.129 0.000 1.110 32 R CA 1.467 57.600 56.100 0.055 0.000 0.988 32 R CB -0.328 29.963 30.300 -0.013 0.000 0.871 32 R HN 0.422 nan 8.270 nan 0.000 0.458 33 Q N 1.185 121.099 119.800 0.190 0.000 2.403 33 Q HA 0.093 4.425 4.340 -0.013 0.000 0.203 33 Q C 1.130 177.370 176.000 0.400 0.000 0.932 33 Q CA 0.634 56.639 55.803 0.338 0.000 0.945 33 Q CB 0.803 29.662 28.738 0.202 0.000 1.045 33 Q HN 0.449 nan 8.270 nan 0.000 0.511 34 V N -4.303 115.799 119.914 0.314 0.000 4.504 34 V HA 0.406 4.518 4.120 -0.013 0.000 0.298 34 V C 0.594 176.808 176.094 0.200 0.000 1.446 34 V CA -0.791 61.619 62.300 0.183 0.000 0.890 34 V CB 0.594 32.508 31.823 0.151 0.000 1.281 34 V HN -0.055 nan 8.190 nan 0.000 0.461 35 L N 0.202 121.486 121.223 0.101 0.000 2.959 35 L HA 0.355 4.687 4.340 -0.013 0.000 0.259 35 L C 0.499 177.395 176.870 0.042 0.000 1.185 35 L CA -0.125 54.768 54.840 0.089 0.000 0.998 35 L CB 0.445 42.534 42.059 0.051 0.000 1.337 35 L HN 0.621 nan 8.230 nan 0.000 0.555 36 Q N 0.860 120.680 119.800 0.033 0.000 2.394 36 Q HA 0.309 4.641 4.340 -0.013 0.000 0.248 36 Q C -0.096 175.926 176.000 0.036 0.000 0.992 36 Q CA 0.347 56.153 55.803 0.005 0.000 0.888 36 Q CB 1.552 30.288 28.738 -0.003 0.000 1.257 36 Q HN 0.064 nan 8.270 nan 0.000 0.462 37 M N 1.780 121.396 119.600 0.027 0.000 2.537 37 M HA 0.449 4.922 4.480 -0.013 0.000 0.324 37 M C -2.114 174.213 176.300 0.046 0.000 1.187 37 M CA -2.260 53.064 55.300 0.041 0.000 0.993 37 M CB 0.774 33.400 32.600 0.043 0.000 1.666 37 M HN 0.246 nan 8.290 nan 0.000 0.461 38 P HA 0.196 nan 4.420 nan 0.000 0.275 38 P C -1.028 176.323 177.300 0.086 0.000 1.266 38 P CA -0.047 63.041 63.100 -0.020 0.000 0.793 38 P CB 0.159 31.810 31.700 -0.083 0.000 1.074 39 Y N -2.620 117.697 120.300 0.029 0.000 3.168 39 Y HA -0.226 4.316 4.550 -0.013 0.000 0.207 39 Y C 0.626 176.541 175.900 0.025 0.000 1.280 39 Y CA -0.017 58.098 58.100 0.025 0.000 1.235 39 Y CB -1.813 36.657 38.460 0.017 0.000 1.370 39 Y HN 0.303 nan 8.280 nan 0.000 0.537 40 Q N 0.627 120.505 119.800 0.129 0.000 2.306 40 Q HA 0.462 4.794 4.340 -0.013 0.000 0.241 40 Q C 0.472 176.530 176.000 0.097 0.000 0.948 40 Q CA 0.081 55.942 55.803 0.096 0.000 0.886 40 Q CB 1.669 30.445 28.738 0.063 0.000 1.227 40 Q HN 0.433 nan 8.270 nan 0.000 0.457 41 S N -0.724 115.024 115.700 0.079 0.000 2.578 41 S HA 0.288 4.750 4.470 -0.013 0.000 0.283 41 S C 1.062 175.704 174.600 0.070 0.000 1.195 41 S CA -0.799 57.445 58.200 0.074 0.000 1.050 41 S CB 1.149 64.385 63.200 0.060 0.000 1.012 41 S HN 0.342 nan 8.310 nan 0.000 0.511 42 V N 1.893 121.849 119.914 0.070 0.000 2.407 42 V HA -0.103 4.009 4.120 -0.013 0.000 0.248 42 V C 2.630 178.766 176.094 0.070 0.000 1.055 42 V CA 1.877 64.221 62.300 0.073 0.000 1.049 42 V CB -0.843 31.020 31.823 0.067 0.000 0.662 42 V HN 0.861 nan 8.190 nan 0.000 0.455 43 E N 0.067 120.303 120.200 0.060 0.000 2.150 43 E HA -0.179 4.163 4.350 -0.013 0.000 0.193 43 E C 2.504 179.138 176.600 0.057 0.000 0.985 43 E CA 1.530 57.964 56.400 0.057 0.000 0.814 43 E CB -0.298 29.429 29.700 0.046 0.000 0.752 43 E HN 0.785 nan 8.360 nan 0.000 0.466 44 Q N 1.007 120.839 119.800 0.053 0.000 2.172 44 Q HA -0.071 4.261 4.340 -0.013 0.000 0.200 44 Q C 2.058 178.088 176.000 0.051 0.000 0.964 44 Q CA 1.279 57.110 55.803 0.046 0.000 0.855 44 Q CB -0.554 28.208 28.738 0.040 0.000 0.918 44 Q HN 0.178 nan 8.270 nan 0.000 0.444 45 R N -0.618 119.920 120.500 0.064 0.000 2.093 45 R HA 0.045 4.377 4.340 -0.013 0.000 0.224 45 R C 2.576 178.925 176.300 0.081 0.000 1.101 45 R CA 1.023 57.174 56.100 0.084 0.000 0.979 45 R CB -0.110 30.257 30.300 0.112 0.000 0.877 45 R HN 0.529 nan 8.270 nan 0.000 0.441 46 R N 1.180 121.721 120.500 0.069 0.000 2.127 46 R HA -0.153 4.179 4.340 -0.013 0.000 0.238 46 R C 2.104 178.435 176.300 0.051 0.000 1.134 46 R CA 1.512 57.633 56.100 0.035 0.000 0.975 46 R CB 0.129 30.477 30.300 0.079 0.000 0.865 46 R HN -0.111 nan 8.270 nan 0.000 0.447 47 K N -0.399 120.047 120.400 0.076 0.000 1.973 47 K HA -0.085 4.227 4.320 -0.013 0.000 0.210 47 K C 2.655 179.287 176.600 0.054 0.000 1.045 47 K CA 1.800 58.137 56.287 0.085 0.000 0.937 47 K CB -1.031 31.505 32.500 0.060 0.000 0.721 47 K HN 0.577 nan 8.250 nan 0.000 0.438 48 R N 0.982 121.504 120.500 0.036 0.000 2.185 48 R HA -0.096 4.236 4.340 -0.013 0.000 0.247 48 R C 2.202 178.504 176.300 0.003 0.000 1.159 48 R CA 2.161 58.275 56.100 0.025 0.000 0.988 48 R CB -1.477 28.841 30.300 0.030 0.000 0.871 48 R HN 0.328 nan 8.270 nan 0.000 0.458 49 L N -0.304 120.892 121.223 -0.044 0.000 2.007 49 L HA -0.018 4.314 4.340 -0.013 0.000 0.205 49 L C 2.067 178.818 176.870 -0.198 0.000 1.073 49 L CA 1.923 56.655 54.840 -0.180 0.000 0.744 49 L CB -0.692 41.138 42.059 -0.382 0.000 0.898 49 L HN 0.529 nan 8.230 nan 0.000 0.435 50 H N -0.513 118.525 119.070 -0.053 0.000 2.521 50 H HA -0.003 4.545 4.556 -0.013 0.000 0.286 50 H C 0.665 175.975 175.328 -0.030 0.000 1.034 50 H CA 1.088 57.108 56.048 -0.046 0.000 1.278 50 H CB -0.011 29.728 29.762 -0.039 0.000 1.386 50 H HN 0.438 nan 8.280 nan 0.000 0.567 51 D N -0.019 120.425 120.400 0.072 0.000 2.325 51 D HA 0.074 4.706 4.640 -0.013 0.000 0.225 51 D C 0.567 176.878 176.300 0.018 0.000 1.096 51 D CA 0.162 54.187 54.000 0.042 0.000 0.844 51 D CB 0.419 41.239 40.800 0.034 0.000 0.925 51 D HN 0.046 nan 8.370 nan 0.000 0.513 55 D N 0.251 120.650 120.400 -0.002 0.000 2.505 55 D HA 0.539 5.171 4.640 -0.013 0.000 0.249 55 D C 0.836 177.136 176.300 0.001 0.000 1.082 55 D CA 0.643 54.644 54.000 0.001 0.000 0.839 55 D CB 1.818 42.618 40.800 0.000 0.000 1.317 55 D HN 0.504 nan 8.370 nan 0.000 0.497 56 D N 2.142 122.545 120.400 0.005 0.000 2.349 56 D HA -0.082 4.550 4.640 -0.013 0.000 0.224 56 D C 1.591 177.897 176.300 0.010 0.000 1.029 56 D CA 0.563 54.566 54.000 0.005 0.000 0.879 56 D CB -0.273 nan 40.800 nan 0.000 0.906 56 D HN 0.505 nan 8.370 nan 0.000 0.528 57 R N -1.006 119.501 120.500 0.011 0.000 2.275 57 R HA 0.230 4.562 4.340 -0.013 0.000 0.199 57 R C 0.591 176.894 176.300 0.005 0.000 0.989 57 R CA -0.087 56.022 56.100 0.014 0.000 1.016 57 R CB -0.181 30.128 30.300 0.015 0.000 0.918 57 R HN 0.363 nan 8.270 nan 0.000 0.473 58 L N 1.807 123.030 121.223 -0.000 0.000 2.294 58 L HA 0.433 4.765 4.340 -0.013 0.000 0.283 58 L C -1.441 175.431 176.870 0.002 0.000 1.015 58 L CA -1.277 53.561 54.840 -0.004 0.000 0.831 58 L CB 1.737 43.791 42.059 -0.007 0.000 1.217 58 L HN 0.132 nan 8.230 nan 0.000 0.420 59 L N 6.638 127.863 121.223 0.002 0.000 2.325 59 L HA 0.661 4.993 4.340 -0.013 0.000 0.281 59 L C -1.222 175.655 176.870 0.011 0.000 1.004 59 L CA -0.104 54.738 54.840 0.003 0.000 0.823 59 L CB 1.315 43.367 42.059 -0.011 0.000 1.236 59 L HN 0.564 nan 8.230 nan 0.000 0.415 60 I N 6.540 127.134 120.570 0.040 0.000 2.382 60 I HA 0.362 4.524 4.170 -0.013 0.000 0.286 60 I C -0.753 175.392 176.117 0.047 0.000 1.002 60 I CA -0.478 60.853 61.300 0.051 0.000 1.135 60 I CB 1.429 39.510 38.000 0.135 0.000 1.288 60 I HN 0.497 nan 8.210 nan 0.000 0.448 61 L N 6.859 128.074 121.223 -0.014 0.000 2.331 61 L HA 0.676 5.008 4.340 -0.013 0.000 0.275 61 L C -0.284 176.527 176.870 -0.099 0.000 1.022 61 L CA -1.089 53.723 54.840 -0.047 0.000 0.812 61 L CB 2.013 44.037 42.059 -0.059 0.000 1.257 61 L HN 0.356 nan 8.230 nan 0.000 0.435 62 V N -0.413 119.407 119.914 -0.157 0.000 2.628 62 V HA 0.876 4.988 4.120 -0.013 0.000 0.306 62 V C -0.082 175.882 176.094 -0.217 0.000 1.045 62 V CA -0.767 61.398 62.300 -0.226 0.000 0.905 62 V CB 1.503 33.114 31.823 -0.353 0.000 0.997 62 V HN 0.804 nan 8.190 nan 0.000 0.436 63 A N 5.223 127.916 122.820 -0.210 0.000 2.290 63 A HA 0.886 5.198 4.320 -0.013 0.000 0.310 63 A C -0.537 176.908 177.584 -0.231 0.000 1.202 63 A CA -0.595 51.317 52.037 -0.207 0.000 0.837 63 A CB 0.481 19.346 19.000 -0.224 0.000 1.139 63 A HN 0.964 nan 8.150 nan 0.000 0.509 64 L N 1.576 122.687 121.223 -0.186 0.000 2.341 64 L HA 0.583 4.915 4.340 -0.013 0.000 0.267 64 L C -0.581 176.227 176.870 -0.104 0.000 1.009 64 L CA -0.778 53.975 54.840 -0.144 0.000 0.819 64 L CB 2.250 44.263 42.059 -0.077 0.000 1.323 64 L HN 0.897 nan 8.230 nan 0.000 0.425 65 H N 2.175 121.119 119.070 -0.210 0.000 2.877 65 H HA 0.240 4.788 4.556 -0.013 0.000 0.347 65 H C -0.771 174.541 175.328 -0.026 0.000 1.042 65 H CA -0.542 55.419 56.048 -0.146 0.000 1.276 65 H CB 1.227 30.826 29.762 -0.271 0.000 1.681 65 H HN 0.538 nan 8.280 nan 0.000 0.521 66 Q N 3.627 123.197 119.800 -0.383 0.000 2.408 66 Q HA -0.250 4.082 4.340 -0.013 0.000 0.290 66 Q C 1.061 177.008 176.000 -0.088 0.000 1.221 66 Q CA 1.463 57.118 55.803 -0.246 0.000 0.895 66 Q CB -1.982 26.595 28.738 -0.268 0.000 1.241 66 Q HN 1.307 nan 8.270 nan 0.000 0.494 67 G N -0.658 108.112 108.800 -0.050 0.000 2.179 67 G HA2 -0.250 3.703 3.960 -0.013 0.000 0.260 67 G HA3 -0.250 3.703 3.960 -0.013 0.000 0.260 67 G C -0.236 174.679 174.900 0.025 0.000 0.977 67 G CA 0.308 45.410 45.100 0.003 0.000 0.641 67 G HN 0.440 nan 8.290 nan 0.000 0.533 68 D N 0.499 120.905 120.400 0.011 0.000 2.210 68 D HA 0.450 5.082 4.640 -0.013 0.000 0.249 68 D C 0.524 176.800 176.300 -0.040 0.000 1.078 68 D CA -0.352 53.659 54.000 0.018 0.000 0.875 68 D CB 2.098 42.932 40.800 0.056 0.000 1.175 68 D HN 0.065 nan 8.370 nan 0.000 0.440 69 V N 3.420 123.311 119.914 -0.038 0.000 2.415 69 V HA 0.038 4.150 4.120 -0.013 0.000 0.267 69 V C 1.454 177.444 176.094 -0.172 0.000 1.042 69 V CA 0.074 62.309 62.300 -0.109 0.000 1.000 69 V CB 0.045 31.825 31.823 -0.072 0.000 1.015 69 V HN 0.479 nan 8.190 nan 0.000 0.478 70 I N 2.045 122.442 120.570 -0.288 0.000 4.025 70 I HA 0.733 4.895 4.170 -0.013 0.000 0.336 70 I C 0.645 176.560 176.117 -0.337 0.000 1.390 70 I CA 0.002 61.064 61.300 -0.397 0.000 1.099 70 I CB 0.555 38.010 38.000 -0.907 0.000 1.049 70 I HN 0.596 nan 8.210 nan 0.000 0.394 71 G N 0.051 108.680 108.800 -0.285 0.000 2.451 71 G HA2 0.523 4.475 3.960 -0.013 0.000 0.292 71 G HA3 0.523 4.475 3.960 -0.013 0.000 0.292 71 G C -1.756 173.011 174.900 -0.221 0.000 1.427 71 G CA -0.213 44.738 45.100 -0.248 0.000 0.792 71 G HN 0.102 nan 8.290 nan 0.000 0.498 72 S N -1.654 113.942 115.700 -0.173 0.000 2.565 72 S HA 0.916 5.378 4.470 -0.013 0.000 0.274 72 S C -1.000 173.580 174.600 -0.032 0.000 1.144 72 S CA 0.555 58.691 58.200 -0.106 0.000 0.849 72 S CB 1.300 64.458 63.200 -0.069 0.000 1.103 72 S HN 2.427 nan 8.310 nan 0.000 0.455 73 A N 1.797 124.597 122.820 -0.034 0.000 2.604 73 A HA 0.900 5.212 4.320 -0.013 0.000 0.295 73 A C -0.786 176.781 177.584 -0.028 0.000 1.067 73 A CA -0.194 51.831 52.037 -0.020 0.000 0.683 73 A CB 1.427 20.404 19.000 -0.038 0.000 1.281 73 A HN 1.777 nan 8.150 nan 0.000 0.407 74 S N 0.030 115.713 115.700 -0.028 0.000 2.569 74 S HA 0.812 5.274 4.470 -0.013 0.000 0.280 74 S C -1.368 173.218 174.600 -0.024 0.000 1.111 74 S CA -0.650 57.535 58.200 -0.026 0.000 0.887 74 S CB 1.611 64.792 63.200 -0.032 0.000 1.095 74 S HN 1.968 nan 8.310 nan 0.000 0.476 75 L N 1.026 122.241 121.223 -0.013 0.000 2.409 75 L HA 0.714 5.046 4.340 -0.013 0.000 0.272 75 L C -0.915 175.952 176.870 -0.005 0.000 0.980 75 L CA -0.190 54.648 54.840 -0.003 0.000 0.826 75 L CB 1.708 43.774 42.059 0.013 0.000 1.268 75 L HN 1.018 nan 8.230 nan 0.000 0.407 76 E N 3.959 124.153 120.200 -0.011 0.000 2.244 76 E HA 0.241 4.583 4.350 -0.013 0.000 0.260 76 E C -1.404 175.188 176.600 -0.013 0.000 0.884 76 E CA -0.588 55.800 56.400 -0.019 0.000 0.777 76 E CB 1.485 31.159 29.700 -0.043 0.000 1.197 76 E HN 0.762 nan 8.360 nan 0.000 0.416 77 Q N 3.782 123.583 119.800 0.003 0.000 2.332 77 Q HA -0.001 4.331 4.340 -0.013 0.000 0.263 77 Q C -0.416 175.598 176.000 0.023 0.000 0.979 77 Q CA -0.367 55.450 55.803 0.023 0.000 0.885 77 Q CB 0.644 29.402 28.738 0.035 0.000 1.218 77 Q HN 0.561 nan 8.270 nan 0.000 0.405 78 H N 5.741 124.791 119.070 -0.033 0.000 3.034 78 H HA 0.001 4.549 4.556 -0.013 0.000 0.324 78 H C -1.731 173.591 175.328 -0.010 0.000 1.015 78 H CA -1.184 54.848 56.048 -0.028 0.000 1.429 78 H CB 1.267 30.999 29.762 -0.050 0.000 1.429 78 H HN 0.612 nan 8.280 nan 0.000 0.585 79 P HA -0.060 nan 4.420 nan 0.000 0.223 79 P C -0.065 177.341 177.300 0.177 0.000 1.151 79 P CA 0.804 63.954 63.100 0.082 0.000 0.787 79 P CB 0.494 32.188 31.700 -0.011 0.000 0.788 80 R N -0.021 120.702 120.500 0.372 0.000 2.340 80 R HA 0.165 4.497 4.340 -0.013 0.000 0.300 80 R C 1.394 177.754 176.300 0.100 0.000 1.069 80 R CA -0.623 55.588 56.100 0.184 0.000 0.984 80 R CB 0.562 30.940 30.300 0.130 0.000 1.003 80 R HN -0.055 nan 8.270 nan 0.000 0.459 81 I N 3.035 123.646 120.570 0.068 0.000 2.194 81 I HA -0.270 3.892 4.170 -0.013 0.000 0.246 81 I C 1.594 177.746 176.117 0.059 0.000 1.093 81 I CA 1.748 63.083 61.300 0.058 0.000 1.355 81 I CB -0.054 37.971 38.000 0.043 0.000 1.046 81 I HN 0.513 nan 8.210 nan 0.000 0.413 82 R N -0.258 120.262 120.500 0.033 0.000 2.323 82 R HA 0.080 4.412 4.340 -0.013 0.000 0.198 82 R C 1.285 177.633 176.300 0.081 0.000 0.988 82 R CA 0.298 56.421 56.100 0.038 0.000 1.041 82 R CB -0.016 30.288 30.300 0.006 0.000 0.926 82 R HN 0.301 nan 8.270 nan 0.000 0.476 83 R N -0.654 119.844 120.500 -0.002 0.000 2.509 83 R HA 0.079 4.411 4.340 -0.013 0.000 0.297 83 R C 1.380 177.599 176.300 -0.135 0.000 0.951 83 R CA 0.372 56.379 56.100 -0.155 0.000 1.103 83 R CB 0.804 30.690 30.300 -0.690 0.000 1.283 83 R HN 0.139 nan 8.270 nan 0.000 0.534 84 S N 1.117 116.848 115.700 0.051 0.000 2.584 84 S HA -0.120 4.342 4.470 -0.013 0.000 0.240 84 S C 1.490 176.120 174.600 0.049 0.000 0.975 84 S CA 0.839 59.080 58.200 0.069 0.000 0.949 84 S CB -0.601 62.654 63.200 0.093 0.000 0.761 84 S HN 0.438 nan 8.310 nan 0.000 0.536 85 H N 1.122 120.204 119.070 0.021 0.000 2.539 85 H HA 0.306 4.855 4.556 -0.011 0.000 0.267 85 H C 0.532 175.876 175.328 0.026 0.000 0.982 85 H CA 0.484 56.543 56.048 0.018 0.000 1.146 85 H CB -0.614 29.149 29.762 0.002 0.000 1.382 85 H HN 0.554 nan 8.280 nan 0.000 0.577 86 S N -0.197 115.218 115.700 -0.476 0.000 2.607 86 S HA 0.735 5.197 4.470 -0.013 0.000 0.303 86 S C 0.165 174.716 174.600 -0.082 0.000 1.086 86 S CA -0.253 57.773 58.200 -0.290 0.000 0.995 86 S CB 2.844 65.811 63.200 -0.390 0.000 1.084 86 S HN 0.517 nan 8.310 nan 0.000 0.507 87 G N -0.164 108.620 108.800 -0.027 0.000 2.642 87 G HA2 0.641 4.593 3.960 -0.013 0.000 0.293 87 G HA3 0.641 4.593 3.960 -0.013 0.000 0.293 87 G C -1.378 173.536 174.900 0.024 0.000 1.341 87 G CA -0.724 44.383 45.100 0.013 0.000 0.916 87 G HN 0.953 nan 8.290 nan 0.000 0.474 88 S N -0.706 115.002 115.700 0.014 0.000 2.526 88 S HA 0.522 4.985 4.470 -0.013 0.000 0.293 88 S C 0.520 175.109 174.600 -0.018 0.000 1.092 88 S CA -0.793 57.408 58.200 0.003 0.000 0.980 88 S CB 1.182 64.377 63.200 -0.009 0.000 1.048 88 S HN 1.021 nan 8.310 nan 0.000 0.483 89 I N 1.878 122.420 120.570 -0.045 0.000 3.927 89 I HA 0.573 4.735 4.170 -0.013 0.000 0.332 89 I C 1.001 177.049 176.117 -0.116 0.000 1.485 89 I CA -0.149 61.105 61.300 -0.077 0.000 1.131 89 I CB -0.544 37.398 38.000 -0.096 0.000 1.092 89 I HN 0.855 nan 8.210 nan 0.000 0.410 90 G N 2.737 111.474 108.800 -0.104 0.000 2.611 90 G HA2 -0.330 3.622 3.960 -0.013 0.000 0.301 90 G HA3 -0.330 3.622 3.960 -0.013 0.000 0.301 90 G C 0.554 175.361 174.900 -0.155 0.000 1.233 90 G CA 0.543 45.581 45.100 -0.103 0.000 0.993 90 G HN 0.276 nan 8.290 nan 0.000 0.553 91 M N 2.788 122.315 119.600 -0.123 0.000 2.659 91 M HA 0.274 4.746 4.480 -0.013 0.000 0.243 91 M C 1.629 177.853 176.300 -0.126 0.000 1.111 91 M CA 1.772 56.984 55.300 -0.146 0.000 1.070 91 M CB -1.416 31.128 32.600 -0.094 0.000 1.525 91 M HN 2.233 nan 8.290 nan 0.000 0.517 92 G N -0.086 108.628 108.800 -0.144 0.000 2.451 92 G HA2 -0.169 3.783 3.960 -0.013 0.000 0.208 92 G HA3 -0.169 3.783 3.960 -0.013 0.000 0.208 92 G C -0.732 174.189 174.900 0.035 0.000 1.248 92 G CA -0.675 44.369 45.100 -0.094 0.000 0.989 92 G HN 0.115 nan 8.290 nan 0.000 0.559 93 V N 1.110 121.095 119.914 0.119 0.000 2.530 93 V HA 0.556 4.668 4.120 -0.013 0.000 0.282 93 V C 1.049 177.169 176.094 0.042 0.000 1.048 93 V CA 0.452 62.785 62.300 0.054 0.000 0.997 93 V CB 0.925 32.762 31.823 0.024 0.000 0.987 93 V HN 1.971 nan 8.190 nan 0.000 0.477 94 A N 5.458 128.281 122.820 0.005 0.000 2.267 94 A HA 0.759 5.071 4.320 -0.013 0.000 0.315 94 A C -0.652 176.833 177.584 -0.165 0.000 1.297 94 A CA -0.416 51.578 52.037 -0.071 0.000 0.865 94 A CB 0.820 19.737 19.000 -0.138 0.000 1.165 94 A HN 0.634 nan 8.150 nan 0.000 0.513 95 V N 1.715 121.558 119.914 -0.120 0.000 2.715 95 V HA 0.646 4.758 4.120 -0.013 0.000 0.310 95 V C 1.016 177.062 176.094 -0.079 0.000 1.054 95 V CA 0.197 62.431 62.300 -0.110 0.000 0.928 95 V CB 1.743 33.533 31.823 -0.055 0.000 1.007 95 V HN 1.033 nan 8.190 nan 0.000 0.437 96 A N 1.913 124.703 122.820 -0.049 0.000 1.993 96 A HA 0.152 4.464 4.320 -0.013 0.000 0.207 96 A C 0.444 178.141 177.584 0.188 0.000 1.224 96 A CA 0.195 52.252 52.037 0.034 0.000 0.749 96 A CB -0.006 19.011 19.000 0.028 0.000 0.884 96 A HN 0.733 nan 8.150 nan 0.000 0.467 97 W N 2.798 124.047 121.300 -0.086 0.000 1.738 97 W HA 0.465 5.117 4.660 -0.013 0.000 0.399 97 W C -0.007 176.467 176.519 -0.074 0.000 0.744 97 W CA -1.116 56.180 57.345 -0.082 0.000 1.695 97 W CB -0.726 28.675 29.460 -0.098 0.000 1.820 97 W HN 0.361 nan 8.180 nan 0.000 0.262 98 Q N 0.235 120.110 119.800 0.125 0.000 2.421 98 Q HA 0.364 4.696 4.340 -0.013 0.000 0.255 98 Q C 1.405 177.434 176.000 0.047 0.000 1.013 98 Q CA 1.009 56.850 55.803 0.062 0.000 0.895 98 Q CB 0.714 29.465 28.738 0.021 0.000 1.271 98 Q HN 0.671 nan 8.270 nan 0.000 0.460 99 G N -0.139 108.682 108.800 0.034 0.000 2.168 99 G HA2 -0.377 3.575 3.960 -0.013 0.000 0.263 99 G HA3 -0.377 3.575 3.960 -0.013 0.000 0.263 99 G C 0.578 175.502 174.900 0.040 0.000 0.977 99 G CA 0.604 45.718 45.100 0.023 0.000 0.659 99 G HN 0.639 nan 8.290 nan 0.000 0.533 100 K N -0.104 120.349 120.400 0.089 0.000 2.498 100 K HA 0.725 5.037 4.320 -0.013 0.000 0.207 100 K C 2.258 178.930 176.600 0.119 0.000 1.033 100 K CA 1.194 57.552 56.287 0.118 0.000 1.138 100 K CB -0.269 32.367 32.500 0.226 0.000 0.860 100 K HN 2.183 nan 8.250 nan 0.000 0.490 101 G N -0.751 108.097 108.800 0.080 0.000 2.176 101 G HA2 -0.285 3.667 3.960 -0.013 0.000 0.253 101 G HA3 -0.285 3.667 3.960 -0.013 0.000 0.253 101 G C 1.380 176.303 174.900 0.040 0.000 0.979 101 G CA 0.612 45.751 45.100 0.066 0.000 0.641 101 G HN 0.595 nan 8.290 nan 0.000 0.530 102 V N 1.063 120.991 119.914 0.023 0.000 2.307 102 V HA 0.047 4.159 4.120 -0.013 0.000 0.245 102 V C 3.095 179.157 176.094 -0.053 0.000 1.045 102 V CA 3.016 65.290 62.300 -0.043 0.000 1.024 102 V CB -1.040 30.730 31.823 -0.088 0.000 0.651 102 V HN 0.682 nan 8.190 nan 0.000 0.449 103 G N -0.640 108.134 108.800 -0.043 0.000 2.442 103 G HA2 -0.242 3.711 3.960 -0.013 0.000 0.219 103 G HA3 -0.242 3.711 3.960 -0.013 0.000 0.219 103 G C 1.849 176.689 174.900 -0.101 0.000 1.141 103 G CA 1.280 46.335 45.100 -0.074 0.000 0.763 103 G HN 0.506 nan 8.290 nan 0.000 0.554 104 S N -0.069 115.616 115.700 -0.024 0.000 2.387 104 S HA -0.030 4.432 4.470 -0.013 0.000 0.226 104 S C 2.354 176.952 174.600 -0.003 0.000 1.026 104 S CA 1.121 59.342 58.200 0.034 0.000 0.972 104 S CB -0.118 63.228 63.200 0.243 0.000 0.814 104 S HN 0.324 nan 8.310 nan 0.000 0.477 105 R N 1.594 122.097 120.500 0.005 0.000 2.073 105 R HA 0.086 4.418 4.340 -0.013 0.000 0.234 105 R C 1.997 178.269 176.300 -0.047 0.000 1.134 105 R CA 1.379 57.478 56.100 -0.001 0.000 0.952 105 R CB -0.841 29.451 30.300 -0.013 0.000 0.850 105 R HN 0.378 nan 8.270 nan 0.000 0.433 106 L N -0.414 120.758 121.223 -0.084 0.000 2.027 106 L HA -0.128 4.204 4.340 -0.013 0.000 0.206 106 L C 2.176 178.972 176.870 -0.123 0.000 1.074 106 L CA 0.793 55.577 54.840 -0.095 0.000 0.745 106 L CB -0.492 41.509 42.059 -0.096 0.000 0.898 106 L HN 0.218 nan 8.230 nan 0.000 0.433 107 L N 0.043 121.131 121.223 -0.225 0.000 2.056 107 L HA -0.056 4.276 4.340 -0.013 0.000 0.207 107 L C 2.360 179.030 176.870 -0.333 0.000 1.078 107 L CA 2.011 56.647 54.840 -0.341 0.000 0.749 107 L CB -1.052 40.624 42.059 -0.637 0.000 0.901 107 L HN 0.148 nan 8.230 nan 0.000 0.433 108 G N -1.473 107.143 108.800 -0.306 0.000 2.418 108 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.217 108 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.217 108 G C 1.513 176.455 174.900 0.070 0.000 1.158 108 G CA 0.844 45.973 45.100 0.049 0.000 0.771 108 G HN 0.406 nan 8.290 nan 0.000 0.545 109 E N 0.293 120.505 120.200 0.019 0.000 2.072 109 E HA 0.029 4.371 4.350 -0.013 0.000 0.191 109 E C 2.581 179.197 176.600 0.026 0.000 0.985 109 E CA 0.517 56.933 56.400 0.026 0.000 0.801 109 E CB -0.357 29.339 29.700 -0.007 0.000 0.750 109 E HN 0.421 nan 8.360 nan 0.000 0.452 110 L N -0.074 121.152 121.223 0.004 0.000 2.083 110 L HA -0.147 4.185 4.340 -0.013 0.000 0.209 110 L C 2.370 179.278 176.870 0.064 0.000 1.083 110 L CA 0.867 55.719 54.840 0.020 0.000 0.752 110 L CB -0.373 41.688 42.059 0.004 0.000 0.899 110 L HN 0.227 nan 8.230 nan 0.000 0.433 111 L N -0.473 120.799 121.223 0.081 0.000 2.217 111 L HA -0.198 4.134 4.340 -0.013 0.000 0.211 111 L C 2.174 179.123 176.870 0.132 0.000 1.107 111 L CA 0.958 55.867 54.840 0.116 0.000 0.783 111 L CB -0.480 41.674 42.059 0.158 0.000 0.919 111 L HN 0.302 nan 8.230 nan 0.000 0.442 112 D N 0.598 121.086 120.400 0.146 0.000 2.117 112 D HA -0.195 4.437 4.640 -0.013 0.000 0.198 112 D C 2.150 178.626 176.300 0.293 0.000 0.982 112 D CA 1.207 55.324 54.000 0.195 0.000 0.828 112 D CB 0.191 41.105 40.800 0.190 0.000 0.967 112 D HN 0.052 nan 8.370 nan 0.000 0.464 113 I N 1.085 121.796 120.570 0.235 0.000 2.179 113 I HA -0.174 3.988 4.170 -0.013 0.000 0.242 113 I C 2.577 178.845 176.117 0.252 0.000 1.088 113 I CA 1.204 62.662 61.300 0.264 0.000 1.357 113 I CB -1.654 36.386 38.000 0.066 0.000 1.051 113 I HN 0.062 nan 8.210 nan 0.000 0.409 114 A N 0.885 123.797 122.820 0.153 0.000 1.883 114 A HA -0.235 4.077 4.320 -0.013 0.000 0.217 114 A C 2.013 179.660 177.584 0.106 0.000 1.186 114 A CA 2.237 54.342 52.037 0.113 0.000 0.624 114 A CB -0.669 18.380 19.000 0.082 0.000 0.822 114 A HN 0.384 nan 8.150 nan 0.000 0.444 115 D N -0.024 120.438 120.400 0.104 0.000 2.084 115 D HA -0.086 4.546 4.640 -0.013 0.000 0.199 115 D C 1.540 177.860 176.300 0.034 0.000 0.981 115 D CA 1.346 55.383 54.000 0.062 0.000 0.841 115 D CB -0.445 40.388 40.800 0.056 0.000 0.997 115 D HN 0.424 nan 8.370 nan 0.000 0.454 116 N N -0.910 117.814 118.700 0.040 0.000 2.424 116 N HA -0.033 4.699 4.740 -0.013 0.000 0.178 116 N C 1.238 176.522 175.510 -0.377 0.000 1.060 116 N CA 0.392 53.339 53.050 -0.172 0.000 0.901 116 N CB 0.239 38.584 38.487 -0.237 0.000 0.979 116 N HN 0.339 nan 8.380 nan 0.000 0.451 117 W N -0.027 121.284 121.300 0.018 0.000 3.178 117 W HA 0.371 5.026 4.660 -0.008 0.000 0.241 117 W C 2.009 178.538 176.519 0.017 0.000 1.122 117 W CA -0.231 57.124 57.345 0.016 0.000 1.595 117 W CB -0.157 29.313 29.460 0.017 0.000 0.918 117 W HN -0.134 nan 8.180 nan 0.000 0.700 118 M N 0.308 120.046 119.600 0.230 0.000 2.501 118 M HA 0.120 4.592 4.480 -0.013 0.000 0.261 118 M C 0.439 176.791 176.300 0.088 0.000 1.129 118 M CA 0.611 55.994 55.300 0.139 0.000 1.126 118 M CB -0.286 32.384 32.600 0.115 0.000 1.359 118 M HN -0.029 nan 8.290 nan 0.000 0.471 119 N N 1.692 120.434 118.700 0.071 0.000 2.758 119 N HA -0.143 4.589 4.740 -0.013 0.000 0.248 119 N C -1.116 174.422 175.510 0.047 0.000 1.076 119 N CA 0.267 53.340 53.050 0.038 0.000 0.696 119 N CB -1.313 37.186 38.487 0.019 0.000 0.979 119 N HN 0.319 nan 8.380 nan 0.000 0.550 120 L N -0.203 121.051 121.223 0.053 0.000 2.397 120 L HA 0.223 4.555 4.340 -0.013 0.000 0.271 120 L C 1.810 178.706 176.870 0.044 0.000 1.148 120 L CA -0.335 54.534 54.840 0.048 0.000 0.825 120 L CB 0.852 42.933 42.059 0.036 0.000 1.117 120 L HN 0.242 nan 8.230 nan 0.000 0.456 121 R N 1.916 122.458 120.500 0.070 0.000 2.189 121 R HA 0.143 4.475 4.340 -0.013 0.000 0.203 121 R C 0.371 176.699 176.300 0.046 0.000 1.012 121 R CA 0.775 56.920 56.100 0.075 0.000 1.015 121 R CB 0.259 30.648 30.300 0.147 0.000 0.938 121 R HN 0.615 nan 8.270 nan 0.000 0.472 122 R N 0.077 120.590 120.500 0.022 0.000 2.574 122 R HA 0.437 4.769 4.340 -0.013 0.000 0.288 122 R C -1.793 174.492 176.300 -0.025 0.000 1.004 122 R CA -0.678 55.415 56.100 -0.012 0.000 0.895 122 R CB 2.053 32.352 30.300 -0.002 0.000 1.191 122 R HN 0.014 nan 8.270 nan 0.000 0.444 123 V N 4.015 123.919 119.914 -0.018 0.000 2.444 123 V HA 0.360 4.473 4.120 -0.013 0.000 0.294 123 V C -0.557 175.640 176.094 0.173 0.000 1.022 123 V CA -0.776 61.561 62.300 0.061 0.000 0.850 123 V CB 1.666 33.537 31.823 0.080 0.000 0.992 123 V HN 0.810 nan 8.190 nan 0.000 0.426 124 E N 5.107 125.389 120.200 0.137 0.000 2.212 124 E HA 0.846 5.188 4.350 -0.013 0.000 0.270 124 E C -1.052 175.566 176.600 0.029 0.000 0.956 124 E CA -0.824 55.645 56.400 0.114 0.000 0.825 124 E CB 2.535 32.262 29.700 0.046 0.000 1.167 124 E HN 0.539 nan 8.360 nan 0.000 0.400 125 L N -1.835 119.342 121.223 -0.076 0.000 2.671 125 L HA 0.702 5.034 4.340 -0.013 0.000 0.259 125 L C -0.909 175.806 176.870 -0.259 0.000 1.021 125 L CA -0.686 53.993 54.840 -0.268 0.000 0.871 125 L CB 1.702 43.383 42.059 -0.630 0.000 1.472 125 L HN 0.594 nan 8.230 nan 0.000 0.410 126 T N -0.985 113.393 114.554 -0.293 0.000 2.893 126 T HA 0.859 5.201 4.350 -0.013 0.000 0.291 126 T C -0.997 173.521 174.700 -0.304 0.000 1.028 126 T CA -0.723 61.202 62.100 -0.292 0.000 0.995 126 T CB 1.744 70.401 68.868 -0.351 0.000 1.051 126 T HN 1.407 nan 8.240 nan 0.000 0.470 127 V N 2.464 122.237 119.914 -0.235 0.000 2.932 127 V HA 0.481 4.593 4.120 -0.013 0.000 0.307 127 V C -1.633 174.384 176.094 -0.128 0.000 1.147 127 V CA -1.213 61.001 62.300 -0.143 0.000 0.951 127 V CB 1.777 33.657 31.823 0.097 0.000 1.031 127 V HN 0.994 nan 8.190 nan 0.000 0.426 128 Y N 3.768 124.085 120.300 0.028 0.000 2.620 128 Y HA 0.077 4.619 4.550 -0.012 0.000 0.330 128 Y C 2.131 178.004 175.900 -0.046 0.000 1.186 128 Y CA 0.981 59.070 58.100 -0.019 0.000 1.467 128 Y CB 1.358 39.826 38.460 0.014 0.000 1.262 128 Y HN 0.907 nan 8.280 nan 0.000 0.550 129 T N -2.372 112.145 114.554 -0.062 0.000 2.869 129 T HA -0.251 4.091 4.350 -0.013 0.000 0.270 129 T C 0.925 175.643 174.700 0.029 0.000 1.082 129 T CA 1.632 63.555 62.100 -0.295 0.000 1.123 129 T CB -0.220 68.264 68.868 -0.639 0.000 0.856 129 T HN 0.770 nan 8.240 nan 0.000 0.499 130 D N -0.135 120.304 120.400 0.065 0.000 2.349 130 D HA 0.055 4.687 4.640 -0.013 0.000 0.214 130 D C 0.656 177.012 176.300 0.094 0.000 1.063 130 D CA -0.363 53.681 54.000 0.073 0.000 0.847 130 D CB -0.764 40.054 40.800 0.030 0.000 0.933 130 D HN 0.274 nan 8.370 nan 0.000 0.513 131 N N 0.908 119.691 118.700 0.138 0.000 3.124 131 N HA 0.224 4.956 4.740 -0.013 0.000 0.284 131 N C 1.070 176.641 175.510 0.101 0.000 1.209 131 N CA 0.132 53.257 53.050 0.125 0.000 1.149 131 N CB 0.394 38.987 38.487 0.178 0.000 1.434 131 N HN 0.170 nan 8.380 nan 0.000 0.529 132 A N 3.312 126.179 122.820 0.078 0.000 1.908 132 A HA -0.079 4.233 4.320 -0.013 0.000 0.218 132 A C -0.354 177.243 177.584 0.023 0.000 1.181 132 A CA 1.205 53.279 52.037 0.062 0.000 0.627 132 A CB -1.062 17.968 19.000 0.050 0.000 0.818 132 A HN 0.441 nan 8.150 nan 0.000 0.445 133 P HA -0.084 nan 4.420 nan 0.000 0.216 133 P C 1.771 179.008 177.300 -0.104 0.000 1.153 133 P CA 1.844 64.924 63.100 -0.034 0.000 0.848 133 P CB -0.091 31.595 31.700 -0.025 0.000 0.787 134 A N -0.715 122.031 122.820 -0.123 0.000 1.898 134 A HA -0.143 4.169 4.320 -0.013 0.000 0.216 134 A C 2.210 179.531 177.584 -0.438 0.000 1.181 134 A CA 1.301 53.133 52.037 -0.342 0.000 0.620 134 A CB -1.639 17.284 19.000 -0.129 0.000 0.819 134 A HN 0.085 nan 8.150 nan 0.000 0.442 135 L N -0.618 120.568 121.223 -0.061 0.000 2.042 135 L HA -0.245 4.087 4.340 -0.013 0.000 0.210 135 L C 3.093 179.974 176.870 0.019 0.000 1.076 135 L CA 1.201 56.086 54.840 0.076 0.000 0.749 135 L CB -0.470 41.666 42.059 0.129 0.000 0.893 135 L HN 0.448 nan 8.230 nan 0.000 0.432 136 A N -0.355 122.451 122.820 -0.023 0.000 1.933 136 A HA -0.223 4.089 4.320 -0.013 0.000 0.218 136 A C 2.187 179.771 177.584 -0.001 0.000 1.175 136 A CA 1.734 53.769 52.037 -0.003 0.000 0.628 136 A CB -0.630 18.364 19.000 -0.009 0.000 0.814 136 A HN 0.343 nan 8.150 nan 0.000 0.444 137 L N -1.409 119.750 121.223 -0.106 0.000 2.005 137 L HA -0.116 4.216 4.340 -0.013 0.000 0.207 137 L C 2.332 179.279 176.870 0.128 0.000 1.072 137 L CA 1.961 56.766 54.840 -0.058 0.000 0.744 137 L CB -0.829 41.053 42.059 -0.295 0.000 0.895 137 L HN 0.443 nan 8.230 nan 0.000 0.433 138 Y N 0.153 120.537 120.300 0.139 0.000 2.181 138 Y HA -0.176 4.366 4.550 -0.014 0.000 0.288 138 Y C 2.768 178.887 175.900 0.365 0.000 1.146 138 Y CA 1.446 59.645 58.100 0.164 0.000 1.164 138 Y CB -0.869 37.510 38.460 -0.135 0.000 0.982 138 Y HN 0.169 nan 8.280 nan 0.000 0.515 139 R N 0.285 120.995 120.500 0.351 0.000 2.115 139 R HA -0.146 4.186 4.340 -0.013 0.000 0.230 139 R C 2.289 178.701 176.300 0.187 0.000 1.111 139 R CA 1.346 57.592 56.100 0.245 0.000 0.976 139 R CB -0.229 30.149 30.300 0.130 0.000 0.870 139 R HN 0.283 nan 8.270 nan 0.000 0.445 140 K N 0.162 120.665 120.400 0.171 0.000 2.147 140 K HA -0.125 4.187 4.320 -0.013 0.000 0.205 140 K C 0.665 177.214 176.600 -0.086 0.000 1.049 140 K CA 1.246 57.546 56.287 0.022 0.000 0.936 140 K CB 0.069 32.569 32.500 -0.001 0.000 0.722 140 K HN 0.094 nan 8.250 nan 0.000 0.446 141 F N -0.131 119.926 119.950 0.180 0.000 2.660 141 F HA 0.245 4.763 4.527 -0.015 0.000 0.302 141 F C 1.310 177.172 175.800 0.102 0.000 1.103 141 F CA 0.601 58.712 58.000 0.184 0.000 1.340 141 F CB 1.101 40.279 39.000 0.298 0.000 1.048 141 F HN 0.319 nan 8.300 nan 0.000 0.551 142 G N -0.611 108.292 108.800 0.170 0.000 2.179 142 G HA2 -0.271 3.681 3.960 -0.013 0.000 0.220 142 G HA3 -0.271 3.681 3.960 -0.013 0.000 0.220 142 G C 0.213 175.080 174.900 -0.054 0.000 0.990 142 G CA -0.695 44.410 45.100 0.008 0.000 0.646 142 G HN 0.139 nan 8.290 nan 0.000 0.517 143 F N 1.656 121.675 119.950 0.114 0.000 2.429 143 F HA 0.596 5.119 4.527 -0.008 0.000 0.348 143 F C 1.000 176.824 175.800 0.041 0.000 1.109 143 F CA 0.147 58.190 58.000 0.072 0.000 1.232 143 F CB 0.785 39.836 39.000 0.085 0.000 1.157 143 F HN 0.088 nan 8.300 nan 0.000 0.564 144 E N 0.233 120.536 120.200 0.173 0.000 2.312 144 E HA 0.327 4.669 4.350 -0.013 0.000 0.267 144 E C -1.031 175.602 176.600 0.055 0.000 0.894 144 E CA -0.999 55.448 56.400 0.078 0.000 0.773 144 E CB 1.987 31.703 29.700 0.027 0.000 1.241 144 E HN 0.421 nan 8.360 nan 0.000 0.432 145 T N 1.876 116.416 114.554 -0.022 0.000 2.851 145 T HA 0.089 4.431 4.350 -0.013 0.000 0.298 145 T C 0.641 175.328 174.700 -0.022 0.000 0.977 145 T CA 0.085 62.146 62.100 -0.065 0.000 1.126 145 T CB 0.698 69.416 68.868 -0.249 0.000 0.916 145 T HN 0.461 nan 8.240 nan 0.000 0.529 146 E N 1.254 121.460 120.200 0.011 0.000 2.399 146 E HA 0.279 4.621 4.350 -0.013 0.000 0.205 146 E C 0.963 177.582 176.600 0.031 0.000 0.906 146 E CA -0.314 56.097 56.400 0.019 0.000 0.998 146 E CB 0.803 30.518 29.700 0.025 0.000 1.002 146 E HN 0.778 nan 8.360 nan 0.000 0.501 147 G N 0.819 109.650 108.800 0.052 0.000 2.623 147 G HA2 0.347 4.299 3.960 -0.013 0.000 0.290 147 G HA3 0.347 4.299 3.960 -0.013 0.000 0.290 147 G C -1.869 173.112 174.900 0.136 0.000 1.437 147 G CA -0.609 44.533 45.100 0.071 0.000 0.798 147 G HN -0.026 nan 8.290 nan 0.000 0.488 148 E N 0.157 120.431 120.200 0.123 0.000 2.218 148 E HA 0.570 4.912 4.350 -0.013 0.000 0.263 148 E C -0.568 176.047 176.600 0.026 0.000 0.879 148 E CA -0.635 55.834 56.400 0.115 0.000 0.762 148 E CB 1.245 31.038 29.700 0.156 0.000 1.166 148 E HN 0.411 nan 8.360 nan 0.000 0.415 149 M N 4.358 123.939 119.600 -0.032 0.000 2.114 149 M HA 0.466 4.938 4.480 -0.013 0.000 0.332 149 M C -0.394 175.936 176.300 0.051 0.000 1.014 149 M CA -0.961 54.344 55.300 0.009 0.000 0.956 149 M CB 1.277 33.858 32.600 -0.033 0.000 1.551 149 M HN 0.148 nan 8.290 nan 0.000 0.427 150 R N 2.019 122.555 120.500 0.061 0.000 2.491 150 R HA 0.117 4.449 4.340 -0.013 0.000 0.283 150 R C -0.240 176.111 176.300 0.085 0.000 1.072 150 R CA -0.107 56.029 56.100 0.060 0.000 1.048 150 R CB -0.090 30.229 30.300 0.033 0.000 0.983 150 R HN 0.709 nan 8.270 nan 0.000 0.450 151 D N 1.495 121.958 120.400 0.105 0.000 2.686 151 D HA -0.255 4.378 4.640 -0.013 0.000 0.235 151 D C 0.623 176.999 176.300 0.127 0.000 1.160 151 D CA 0.766 54.832 54.000 0.110 0.000 0.645 151 D CB -1.257 39.489 40.800 -0.091 0.000 1.039 151 D HN 0.665 nan 8.370 nan 0.000 0.423 152 Y N -0.019 120.328 120.300 0.079 0.000 2.163 152 Y HA 0.105 4.647 4.550 -0.013 0.000 0.288 152 Y C 1.188 177.168 175.900 0.133 0.000 1.136 152 Y CA 1.810 59.954 58.100 0.074 0.000 1.147 152 Y CB 0.297 38.796 38.460 0.064 0.000 0.987 152 Y HN 0.265 nan 8.280 nan 0.000 0.509 153 A N -0.921 122.091 122.820 0.320 0.000 2.569 153 A HA 0.628 4.940 4.320 -0.013 0.000 0.290 153 A C -1.597 176.161 177.584 0.290 0.000 1.136 153 A CA -0.634 51.557 52.037 0.257 0.000 0.710 153 A CB 0.931 20.132 19.000 0.336 0.000 1.303 153 A HN -0.118 nan 8.150 nan 0.000 0.413 154 V N 1.137 121.160 119.914 0.182 0.000 2.465 154 V HA 0.656 4.768 4.120 -0.013 0.000 0.279 154 V C 0.325 176.407 176.094 -0.019 0.000 1.045 154 V CA -0.137 62.173 62.300 0.017 0.000 0.938 154 V CB 1.100 32.890 31.823 -0.055 0.000 0.986 154 V HN 0.830 nan 8.190 nan 0.000 0.467 155 R N 3.207 123.640 120.500 -0.113 0.000 2.515 155 R HA 0.271 4.603 4.340 -0.013 0.000 0.278 155 R C -1.210 174.997 176.300 -0.156 0.000 1.107 155 R CA -0.478 55.525 56.100 -0.161 0.000 0.945 155 R CB 1.243 31.331 30.300 -0.353 0.000 1.219 155 R HN 0.851 nan 8.270 nan 0.000 0.434 156 D N 3.149 123.477 120.400 -0.120 0.000 2.723 156 D HA -0.176 4.456 4.640 -0.013 0.000 0.236 156 D C 0.609 176.840 176.300 -0.115 0.000 1.138 156 D CA 1.776 55.715 54.000 -0.103 0.000 0.676 156 D CB -1.099 39.641 40.800 -0.101 0.000 1.069 156 D HN 1.097 nan 8.370 nan 0.000 0.430 157 G N 0.311 109.031 108.800 -0.134 0.000 2.179 157 G HA2 -0.358 3.594 3.960 -0.013 0.000 0.257 157 G HA3 -0.358 3.594 3.960 -0.013 0.000 0.257 157 G C 0.299 175.052 174.900 -0.245 0.000 1.010 157 G CA 1.016 46.016 45.100 -0.166 0.000 0.736 157 G HN 0.898 nan 8.290 nan 0.000 0.513 158 R N -1.777 118.554 120.500 -0.282 0.000 2.710 158 R HA 0.673 5.006 4.340 -0.013 0.000 0.270 158 R C -0.896 175.205 176.300 -0.331 0.000 1.021 158 R CA -1.322 54.574 56.100 -0.340 0.000 0.889 158 R CB 0.764 30.971 30.300 -0.155 0.000 1.243 158 R HN 0.073 nan 8.270 nan 0.000 0.464 159 F N 1.699 121.645 119.950 -0.008 0.000 2.438 159 F HA 0.346 4.865 4.527 -0.013 0.000 0.356 159 F C 0.862 176.670 175.800 0.013 0.000 1.099 159 F CA -0.462 57.544 58.000 0.010 0.000 1.185 159 F CB 1.596 40.606 39.000 0.017 0.000 1.115 159 F HN 0.357 nan 8.300 nan 0.000 0.526 160 V N -0.538 119.501 119.914 0.208 0.000 3.046 160 V HA 0.622 4.734 4.120 -0.013 0.000 0.316 160 V C -0.707 175.514 176.094 0.212 0.000 1.104 160 V CA -1.070 61.308 62.300 0.130 0.000 1.006 160 V CB 1.989 33.798 31.823 -0.024 0.000 1.058 160 V HN 0.516 nan 8.190 nan 0.000 0.440 161 D N 1.309 121.789 120.400 0.133 0.000 2.277 161 D HA 0.652 5.284 4.640 -0.013 0.000 0.250 161 D C -0.146 176.191 176.300 0.062 0.000 1.032 161 D CA -0.044 54.005 54.000 0.082 0.000 0.947 161 D CB 2.159 42.931 40.800 -0.046 0.000 1.159 161 D HN 0.964 nan 8.370 nan 0.000 0.460 162 V N -1.769 118.090 119.914 -0.092 0.000 2.962 162 V HA 0.542 4.654 4.120 -0.013 0.000 0.313 162 V C -1.282 174.652 176.094 -0.266 0.000 1.099 162 V CA -0.952 61.214 62.300 -0.225 0.000 0.971 162 V CB 1.376 32.940 31.823 -0.432 0.000 1.028 162 V HN 0.458 nan 8.190 nan 0.000 0.430 163 Y N 1.346 121.572 120.300 -0.122 0.000 2.323 163 Y HA 0.604 5.146 4.550 -0.012 0.000 0.331 163 Y C 0.941 176.744 175.900 -0.162 0.000 1.092 163 Y CA -0.129 57.913 58.100 -0.097 0.000 1.150 163 Y CB 2.051 40.493 38.460 -0.031 0.000 1.200 163 Y HN 0.821 nan 8.280 nan 0.000 0.472 164 S N 5.122 120.849 115.700 0.045 0.000 2.438 164 S HA 0.588 5.050 4.470 -0.013 0.000 0.293 164 S C -0.661 173.945 174.600 0.010 0.000 1.141 164 S CA -0.578 57.596 58.200 -0.043 0.000 1.080 164 S CB -0.044 63.128 63.200 -0.047 0.000 0.978 164 S HN 0.612 nan 8.310 nan 0.000 0.479 165 M N 3.509 123.107 119.600 -0.003 0.000 2.716 165 M HA 0.795 5.267 4.480 -0.013 0.000 0.307 165 M C -0.552 175.856 176.300 0.181 0.000 1.223 165 M CA -0.852 54.497 55.300 0.082 0.000 0.871 165 M CB 2.291 34.937 32.600 0.077 0.000 1.739 165 M HN 0.667 nan 8.290 nan 0.000 0.475 166 A N 1.445 124.409 122.820 0.240 0.000 2.572 166 A HA 0.826 5.138 4.320 -0.013 0.000 0.295 166 A C -1.575 175.992 177.584 -0.028 0.000 1.072 166 A CA -0.745 51.391 52.037 0.166 0.000 0.691 166 A CB 2.023 21.059 19.000 0.061 0.000 1.291 166 A HN 0.879 nan 8.150 nan 0.000 0.404 167 R N 1.992 122.311 120.500 -0.301 0.000 2.476 167 R HA 0.687 5.019 4.340 -0.013 0.000 0.305 167 R C -1.800 174.359 176.300 -0.236 0.000 0.965 167 R CA -0.500 55.307 56.100 -0.487 0.000 0.867 167 R CB 0.916 30.536 30.300 -1.133 0.000 1.176 167 R HN 0.711 nan 8.270 nan 0.000 0.447 168 L N 4.017 125.154 121.223 -0.144 0.000 2.334 168 L HA 0.616 4.948 4.340 -0.013 0.000 0.275 168 L C 0.307 177.136 176.870 -0.067 0.000 1.036 168 L CA -0.832 53.964 54.840 -0.074 0.000 0.807 168 L CB 1.826 43.862 42.059 -0.038 0.000 1.231 168 L HN 0.632 nan 8.230 nan 0.000 0.438 169 R N 0.000 120.477 120.500 -0.038 0.000 2.786 169 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 169 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 169 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535