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 2q4n_1_A DATA FIRST_RESID 14 DATA SEQUENCE PPVHPFVAPL SYLLGTWRGQ GEGEYPTIPS FRYGEEIRFS HSGKPVIAYT DATA SEQUENCE QKTWKLESGA PXHAESGYFR PRPDGSIEVV IAQSTGLVEV QKGTYNVDEQ DATA SEQUENCE SIKLKSDLVG NASKVKEISR EFELVDGKLS YVVRXSTTTN PLQPHLKAIL DATA SEQUENCE DKL 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.392 177.300 0.153 0.000 1.155 14 P CA 0.000 63.139 63.100 0.066 0.000 0.800 14 P CB 0.000 31.745 31.700 0.075 0.000 0.726 15 P HA 0.223 nan 4.420 nan 0.000 0.275 15 P C -0.500 176.892 177.300 0.153 0.000 1.227 15 P CA -0.175 63.000 63.100 0.125 0.000 0.781 15 P CB 0.577 32.307 31.700 0.050 0.000 0.906 16 V N 4.282 124.228 119.914 0.053 0.000 2.509 16 V HA -0.094 4.026 4.120 -0.000 0.000 0.297 16 V C 1.368 177.426 176.094 -0.060 0.000 1.014 16 V CA 0.273 62.457 62.300 -0.194 0.000 1.127 16 V CB -0.955 30.731 31.823 -0.229 0.000 0.925 16 V HN 0.645 nan 8.190 nan 0.000 0.480 17 H N 8.867 127.875 119.070 -0.104 0.000 2.848 17 H HA 0.096 4.651 4.556 -0.000 0.000 0.341 17 H C -1.538 173.807 175.328 0.028 0.000 1.060 17 H CA -1.543 54.491 56.048 -0.023 0.000 1.444 17 H CB 1.777 31.528 29.762 -0.018 0.000 1.446 17 H HN 0.395 nan 8.280 nan 0.000 0.583 18 P HA -0.149 nan 4.420 nan 0.000 0.223 18 P C 1.132 178.654 177.300 0.370 0.000 1.144 18 P CA 0.935 64.102 63.100 0.112 0.000 0.783 18 P CB -0.015 31.724 31.700 0.065 0.000 0.771 19 F N -1.278 118.885 119.950 0.355 0.000 2.293 19 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 19 F C 2.253 178.081 175.800 0.047 0.000 1.089 19 F CA 0.402 58.528 58.000 0.209 0.000 1.377 19 F CB -1.354 37.760 39.000 0.190 0.000 1.051 19 F HN -0.234 nan 8.300 nan 0.000 0.511 20 V N -0.588 119.441 119.914 0.193 0.000 3.235 20 V HA -0.003 4.117 4.120 -0.000 0.000 0.259 20 V C 2.429 178.456 176.094 -0.112 0.000 1.133 20 V CA 0.940 63.220 62.300 -0.033 0.000 1.128 20 V CB -0.823 30.973 31.823 -0.046 0.000 0.757 20 V HN 0.253 nan 8.190 nan 0.000 0.469 21 A N 1.539 124.336 122.820 -0.039 0.000 1.927 21 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 21 A C 0.452 178.003 177.584 -0.055 0.000 1.185 21 A CA 2.240 54.248 52.037 -0.048 0.000 0.639 21 A CB -1.804 17.199 19.000 0.005 0.000 0.820 21 A HN 0.572 nan 8.150 nan 0.000 0.451 22 P HA 0.009 nan 4.420 nan 0.000 0.234 22 P C 0.669 177.928 177.300 -0.068 0.000 1.167 22 P CA 0.766 63.871 63.100 0.007 0.000 0.763 22 P CB -0.010 31.785 31.700 0.158 0.000 0.835 23 L N -0.544 120.491 121.223 -0.313 0.000 3.014 23 L HA 0.122 4.462 4.340 -0.000 0.000 0.263 23 L C 1.936 178.444 176.870 -0.603 0.000 1.207 23 L CA 0.212 54.671 54.840 -0.635 0.000 1.017 23 L CB -0.190 41.453 42.059 -0.695 0.000 1.360 23 L HN -0.016 nan 8.230 nan 0.000 0.560 24 S N -0.151 115.386 115.700 -0.273 0.000 2.419 24 S HA -0.274 4.196 4.470 -0.000 0.000 0.235 24 S C 1.963 176.496 174.600 -0.111 0.000 1.019 24 S CA 1.358 59.460 58.200 -0.163 0.000 0.982 24 S CB -0.649 62.518 63.200 -0.056 0.000 0.789 24 S HN 0.645 nan 8.310 nan 0.000 0.490 25 Y N 1.368 121.661 120.300 -0.012 0.000 2.403 25 Y HA 0.184 4.734 4.550 -0.000 0.000 0.291 25 Y C 1.778 177.774 175.900 0.160 0.000 1.143 25 Y CA 0.378 58.519 58.100 0.067 0.000 1.257 25 Y CB -0.736 37.765 38.460 0.067 0.000 0.984 25 Y HN 0.214 nan 8.280 nan 0.000 0.550 26 L N 0.522 121.450 121.223 -0.492 0.000 2.240 26 L HA 0.027 4.367 4.340 -0.000 0.000 0.211 26 L C 0.765 177.808 176.870 0.288 0.000 1.106 26 L CA 0.082 54.806 54.840 -0.193 0.000 0.793 26 L CB -0.309 41.081 42.059 -1.116 0.000 0.927 26 L HN 0.162 nan 8.230 nan 0.000 0.446 27 L N 1.020 122.309 121.223 0.110 0.000 2.562 27 L HA 0.290 4.629 4.340 -0.000 0.000 0.271 27 L C 0.603 177.585 176.870 0.186 0.000 1.167 27 L CA 0.220 55.177 54.840 0.196 0.000 0.917 27 L CB -0.332 41.798 42.059 0.118 0.000 1.187 27 L HN 0.183 nan 8.230 nan 0.000 0.482 28 G N 2.179 111.096 108.800 0.194 0.000 2.359 28 G HA2 0.171 4.131 3.960 -0.000 0.000 0.293 28 G HA3 0.171 4.131 3.960 -0.000 0.000 0.293 28 G C -1.175 173.715 174.900 -0.018 0.000 1.300 28 G CA -0.778 44.309 45.100 -0.021 0.000 0.888 28 G HN 0.342 nan 8.290 nan 0.000 0.541 29 T N -0.323 114.108 114.554 -0.204 0.000 2.945 29 T HA 0.748 5.097 4.350 -0.000 0.000 0.286 29 T C -1.331 173.227 174.700 -0.236 0.000 1.025 29 T CA 0.057 62.117 62.100 -0.066 0.000 1.039 29 T CB 1.314 70.159 68.868 -0.039 0.000 1.068 29 T HN 0.524 nan 8.240 nan 0.000 0.497 30 W N 0.666 122.018 121.300 0.087 0.000 3.372 30 W HA 0.654 5.314 4.660 -0.000 0.000 0.315 30 W C -0.356 176.250 176.519 0.144 0.000 1.223 30 W CA -0.946 56.474 57.345 0.126 0.000 1.202 30 W CB 1.599 31.160 29.460 0.168 0.000 1.367 30 W HN 0.443 nan 8.180 nan 0.000 0.531 31 R N 1.552 122.290 120.500 0.398 0.000 2.548 31 R HA 0.771 5.111 4.340 -0.000 0.000 0.280 31 R C -0.320 176.155 176.300 0.291 0.000 1.061 31 R CA -0.417 55.890 56.100 0.345 0.000 0.915 31 R CB 1.677 32.144 30.300 0.279 0.000 1.210 31 R HN 0.756 nan 8.270 nan 0.000 0.442 32 G N 1.728 110.672 108.800 0.239 0.000 2.815 32 G HA2 0.338 4.298 3.960 -0.000 0.000 0.305 32 G HA3 0.338 4.298 3.960 -0.000 0.000 0.305 32 G C -1.766 173.131 174.900 -0.004 0.000 1.277 32 G CA -0.701 44.468 45.100 0.114 0.000 0.795 32 G HN 0.543 nan 8.290 nan 0.000 0.528 33 Q N -1.025 118.698 119.800 -0.128 0.000 2.413 33 Q HA 0.754 5.094 4.340 -0.000 0.000 0.276 33 Q C -0.425 175.245 176.000 -0.550 0.000 1.099 33 Q CA -1.140 54.479 55.803 -0.306 0.000 0.814 33 Q CB 2.607 31.216 28.738 -0.215 0.000 1.379 33 Q HN 0.962 nan 8.270 nan 0.000 0.436 34 G N 0.672 108.842 108.800 -1.051 0.000 2.733 34 G HA2 0.626 4.586 3.960 -0.000 0.000 0.288 34 G HA3 0.626 4.586 3.960 -0.000 0.000 0.288 34 G C -1.528 172.648 174.900 -1.207 0.000 1.373 34 G CA -0.676 43.513 45.100 -1.518 0.000 0.895 34 G HN 0.586 nan 8.290 nan 0.000 0.479 35 E N -1.269 118.525 120.200 -0.676 0.000 2.308 35 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 35 E C -0.454 175.955 176.600 -0.318 0.000 0.890 35 E CA -0.828 55.327 56.400 -0.407 0.000 0.754 35 E CB 2.535 32.066 29.700 -0.282 0.000 1.207 35 E HN 0.694 nan 8.360 nan 0.000 0.426 36 G N 1.858 110.210 108.800 -0.747 0.000 2.448 36 G HA2 0.674 4.634 3.960 -0.000 0.000 0.324 36 G HA3 0.674 4.634 3.960 -0.000 0.000 0.324 36 G C -1.086 173.692 174.900 -0.204 0.000 1.203 36 G CA -0.451 44.191 45.100 -0.764 0.000 0.954 36 G HN 0.563 nan 8.290 nan 0.000 0.480 37 E N -0.315 119.967 120.200 0.136 0.000 2.388 37 E HA 0.545 4.895 4.350 -0.000 0.000 0.282 37 E C -2.341 174.580 176.600 0.533 0.000 1.026 37 E CA -0.973 55.614 56.400 0.312 0.000 0.820 37 E CB 2.114 31.907 29.700 0.155 0.000 1.226 37 E HN 0.448 nan 8.360 nan 0.000 0.432 38 Y N 1.073 121.505 120.300 0.221 0.000 2.662 38 Y HA 0.261 4.811 4.550 -0.000 0.000 0.334 38 Y C -2.378 173.562 175.900 0.068 0.000 1.185 38 Y CA -1.620 56.552 58.100 0.121 0.000 1.074 38 Y CB 1.913 40.377 38.460 0.008 0.000 1.330 38 Y HN 0.382 nan 8.280 nan 0.000 0.458 39 P HA -0.160 nan 4.420 nan 0.000 0.216 39 P C 1.245 178.550 177.300 0.009 0.000 1.153 39 P CA 3.052 66.066 63.100 -0.144 0.000 0.858 39 P CB -0.050 31.498 31.700 -0.253 0.000 0.789 40 T N -2.918 111.703 114.554 0.111 0.000 3.072 40 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 40 T C 0.942 175.710 174.700 0.114 0.000 1.127 40 T CA 0.217 62.387 62.100 0.116 0.000 1.107 40 T CB -0.901 68.049 68.868 0.137 0.000 0.910 40 T HN 0.229 nan 8.240 nan 0.000 0.513 41 I N -1.284 119.385 120.570 0.165 0.000 2.571 41 I HA 0.531 4.700 4.170 -0.000 0.000 0.289 41 I C -2.941 173.296 176.117 0.200 0.000 1.115 41 I CA -3.002 58.392 61.300 0.157 0.000 1.045 41 I CB 2.191 40.297 38.000 0.177 0.000 1.238 41 I HN -0.264 nan 8.210 nan 0.000 0.424 42 P HA -0.042 nan 4.420 nan 0.000 0.266 42 P C 0.144 177.596 177.300 0.253 0.000 1.186 42 P CA 0.235 63.429 63.100 0.156 0.000 0.767 42 P CB 0.684 32.451 31.700 0.112 0.000 0.820 43 S N 2.626 118.445 115.700 0.199 0.000 2.549 43 S HA 0.406 4.876 4.470 -0.000 0.000 0.286 43 S C -0.072 174.691 174.600 0.272 0.000 1.314 43 S CA -0.359 57.962 58.200 0.202 0.000 1.062 43 S CB -0.547 62.698 63.200 0.075 0.000 0.865 43 S HN 0.429 nan 8.310 nan 0.000 0.498 44 F N -0.258 119.732 119.950 0.067 0.000 2.650 44 F HA 0.806 5.333 4.527 -0.000 0.000 0.320 44 F C -0.434 175.410 175.800 0.074 0.000 1.091 44 F CA -1.597 56.443 58.000 0.067 0.000 0.962 44 F CB 1.292 40.340 39.000 0.080 0.000 1.363 44 F HN 0.556 nan 8.300 nan 0.000 0.482 45 R N 0.660 121.206 120.500 0.077 0.000 2.803 45 R HA 0.635 4.975 4.340 -0.000 0.000 0.276 45 R C -1.852 174.500 176.300 0.087 0.000 0.978 45 R CA -1.037 55.013 56.100 -0.083 0.000 0.939 45 R CB 2.453 32.698 30.300 -0.091 0.000 1.179 45 R HN 0.901 nan 8.270 nan 0.000 0.472 46 Y N -2.232 117.971 120.300 -0.162 0.000 2.588 46 Y HA 0.717 5.266 4.550 -0.000 0.000 0.343 46 Y C -0.289 175.414 175.900 -0.327 0.000 1.065 46 Y CA -1.460 56.537 58.100 -0.172 0.000 1.038 46 Y CB 1.114 39.513 38.460 -0.101 0.000 1.297 46 Y HN 0.649 nan 8.280 nan 0.000 0.467 47 G N 0.584 109.102 108.800 -0.471 0.000 2.400 47 G HA2 0.525 4.485 3.960 -0.000 0.000 0.301 47 G HA3 0.525 4.485 3.960 -0.000 0.000 0.301 47 G C -1.584 172.642 174.900 -1.123 0.000 1.154 47 G CA -0.668 43.880 45.100 -0.921 0.000 0.852 47 G HN 0.833 nan 8.290 nan 0.000 0.511 48 E N -0.070 119.718 120.200 -0.685 0.000 2.343 48 E HA 0.391 4.741 4.350 -0.000 0.000 0.278 48 E C -1.455 175.311 176.600 0.277 0.000 0.910 48 E CA -0.616 55.683 56.400 -0.168 0.000 0.757 48 E CB 2.439 32.255 29.700 0.194 0.000 1.218 48 E HN 0.479 nan 8.360 nan 0.000 0.435 49 E N 4.138 124.615 120.200 0.461 0.000 2.266 49 E HA 0.526 4.876 4.350 -0.000 0.000 0.268 49 E C -1.298 175.449 176.600 0.246 0.000 0.879 49 E CA -0.661 55.992 56.400 0.421 0.000 0.762 49 E CB 1.421 31.372 29.700 0.417 0.000 1.199 49 E HN 0.455 nan 8.360 nan 0.000 0.422 50 I N 2.965 123.671 120.570 0.227 0.000 2.647 50 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 50 I C -0.579 175.593 176.117 0.092 0.000 1.078 50 I CA -0.853 60.481 61.300 0.056 0.000 1.048 50 I CB 2.296 40.320 38.000 0.039 0.000 1.239 50 I HN 0.382 nan 8.210 nan 0.000 0.421 51 R N 5.033 125.444 120.500 -0.150 0.000 2.502 51 R HA 0.551 4.891 4.340 -0.000 0.000 0.300 51 R C -2.009 174.120 176.300 -0.285 0.000 0.984 51 R CA -0.476 55.583 56.100 -0.068 0.000 0.882 51 R CB 1.186 31.456 30.300 -0.051 0.000 1.180 51 R HN 0.368 nan 8.270 nan 0.000 0.444 52 F N 2.692 122.716 119.950 0.124 0.000 2.427 52 F HA 0.455 4.982 4.527 -0.000 0.000 0.346 52 F C 0.431 176.253 175.800 0.036 0.000 1.120 52 F CA -0.177 57.824 58.000 0.001 0.000 1.033 52 F CB 2.061 40.990 39.000 -0.118 0.000 1.126 52 F HN 0.548 nan 8.300 nan 0.000 0.462 53 S N 1.622 117.442 115.700 0.200 0.000 2.685 53 S HA 0.857 5.327 4.470 -0.000 0.000 0.282 53 S C -1.331 173.394 174.600 0.208 0.000 1.159 53 S CA -0.883 57.413 58.200 0.159 0.000 0.833 53 S CB 2.508 65.744 63.200 0.061 0.000 1.151 53 S HN 0.811 nan 8.310 nan 0.000 0.485 54 H N -2.104 117.008 119.070 0.070 0.000 3.008 54 H HA 0.770 5.326 4.556 -0.000 0.000 0.354 54 H C -0.265 175.099 175.328 0.060 0.000 1.252 54 H CA -0.352 55.740 56.048 0.073 0.000 1.117 54 H CB 1.458 31.258 29.762 0.063 0.000 1.857 54 H HN 0.736 nan 8.280 nan 0.000 0.547 55 S N 0.353 116.040 115.700 -0.022 0.000 2.819 55 S HA 0.403 4.873 4.470 -0.000 0.000 0.249 55 S C 1.212 175.862 174.600 0.084 0.000 1.030 55 S CA 0.082 58.261 58.200 -0.035 0.000 1.052 55 S CB -0.138 63.068 63.200 0.010 0.000 1.017 55 S HN 1.838 nan 8.310 nan 0.000 0.576 56 G N 1.283 110.249 108.800 0.276 0.000 2.141 56 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.195 56 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.195 56 G C -0.201 174.812 174.900 0.188 0.000 1.012 56 G CA -0.107 45.147 45.100 0.257 0.000 0.696 56 G HN 0.480 nan 8.290 nan 0.000 0.508 57 K N -0.657 119.807 120.400 0.108 0.000 2.279 57 K HA 0.680 5.000 4.320 -0.000 0.000 0.238 57 K C -2.405 174.002 176.600 -0.323 0.000 1.084 57 K CA -1.840 54.394 56.287 -0.088 0.000 0.885 57 K CB 1.554 34.022 32.500 -0.054 0.000 1.319 57 K HN -0.030 nan 8.250 nan 0.000 0.494 58 P HA 0.200 nan 4.420 nan 0.000 0.231 58 P C -0.668 176.602 177.300 -0.051 0.000 1.833 58 P CA -0.106 62.756 63.100 -0.397 0.000 1.023 58 P CB 0.210 31.595 31.700 -0.525 0.000 1.643 59 V N 0.259 120.167 119.914 -0.011 0.000 3.049 59 V HA 0.466 4.585 4.120 -0.000 0.000 0.309 59 V C -0.016 176.177 176.094 0.165 0.000 1.148 59 V CA -0.820 61.544 62.300 0.106 0.000 0.990 59 V CB 2.866 34.739 31.823 0.084 0.000 1.039 59 V HN -0.075 nan 8.190 nan 0.000 0.430 60 I N 2.161 122.874 120.570 0.239 0.000 2.474 60 I HA 0.756 4.926 4.170 -0.000 0.000 0.294 60 I C 0.386 176.693 176.117 0.317 0.000 1.005 60 I CA -0.619 60.818 61.300 0.229 0.000 1.113 60 I CB 1.966 40.007 38.000 0.069 0.000 1.289 60 I HN 0.758 nan 8.210 nan 0.000 0.436 61 A N 5.410 128.387 122.820 0.263 0.000 2.327 61 A HA 0.505 4.825 4.320 -0.000 0.000 0.283 61 A C -1.286 176.328 177.584 0.050 0.000 1.127 61 A CA -0.075 52.042 52.037 0.134 0.000 0.810 61 A CB 0.420 19.492 19.000 0.119 0.000 1.066 61 A HN 0.617 nan 8.150 nan 0.000 0.492 62 Y N 1.801 121.958 120.300 -0.238 0.000 2.364 62 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 62 Y C -0.066 175.644 175.900 -0.317 0.000 0.975 62 Y CA -0.491 57.384 58.100 -0.376 0.000 1.089 62 Y CB 1.857 40.245 38.460 -0.119 0.000 1.192 62 Y HN 0.820 nan 8.280 nan 0.000 0.454 63 T N 4.414 118.477 114.554 -0.819 0.000 2.916 63 T HA 0.605 4.954 4.350 -0.000 0.000 0.305 63 T C -1.398 172.869 174.700 -0.722 0.000 1.119 63 T CA -0.914 60.784 62.100 -0.670 0.000 1.008 63 T CB 2.264 70.939 68.868 -0.321 0.000 1.129 63 T HN 0.680 nan 8.240 nan 0.000 0.480 64 Q N 1.249 120.740 119.800 -0.516 0.000 2.594 64 Q HA 0.431 4.771 4.340 -0.000 0.000 0.278 64 Q C -2.171 173.777 176.000 -0.087 0.000 0.961 64 Q CA -0.690 54.947 55.803 -0.277 0.000 0.844 64 Q CB 2.635 31.132 28.738 -0.402 0.000 1.475 64 Q HN 1.087 nan 8.270 nan 0.000 0.389 65 K N -0.409 120.041 120.400 0.083 0.000 2.555 65 K HA 0.771 5.091 4.320 -0.000 0.000 0.279 65 K C -1.054 175.699 176.600 0.255 0.000 0.986 65 K CA -0.663 55.725 56.287 0.169 0.000 0.880 65 K CB 1.757 34.381 32.500 0.206 0.000 1.474 65 K HN 0.679 nan 8.250 nan 0.000 0.433 66 T N -2.078 112.598 114.554 0.204 0.000 2.916 66 T HA 0.832 5.181 4.350 -0.000 0.000 0.292 66 T C -1.341 173.431 174.700 0.121 0.000 1.064 66 T CA -0.741 61.354 62.100 -0.009 0.000 1.011 66 T CB 0.926 69.770 68.868 -0.040 0.000 1.152 66 T HN 0.916 nan 8.240 nan 0.000 0.510 67 W N -0.523 120.870 121.300 0.154 0.000 3.153 67 W HA 0.640 5.300 4.660 -0.000 0.000 0.316 67 W C -1.677 174.919 176.519 0.128 0.000 1.255 67 W CA -1.284 56.119 57.345 0.097 0.000 1.192 67 W CB 0.756 30.252 29.460 0.059 0.000 1.400 67 W HN 0.749 nan 8.180 nan 0.000 0.568 68 K N 2.772 123.270 120.400 0.164 0.000 2.447 68 K HA 0.081 4.400 4.320 -0.000 0.000 0.281 68 K C 1.079 177.809 176.600 0.217 0.000 1.031 68 K CA -0.163 56.207 56.287 0.138 0.000 1.019 68 K CB 0.933 33.514 32.500 0.135 0.000 0.918 68 K HN 0.597 nan 8.250 nan 0.000 0.476 69 L N 2.753 124.048 121.223 0.119 0.000 1.990 69 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 69 L C 2.503 179.494 176.870 0.201 0.000 1.072 69 L CA 1.436 56.377 54.840 0.168 0.000 0.755 69 L CB -0.427 41.676 42.059 0.074 0.000 0.889 69 L HN 0.721 nan 8.230 nan 0.000 0.432 70 E N -0.171 120.112 120.200 0.138 0.000 2.158 70 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 70 E C 2.032 178.697 176.600 0.109 0.000 0.982 70 E CA 1.514 57.979 56.400 0.108 0.000 0.823 70 E CB -0.371 29.375 29.700 0.077 0.000 0.766 70 E HN 0.552 nan 8.360 nan 0.000 0.468 71 S N -0.490 115.286 115.700 0.128 0.000 2.503 71 S HA 0.325 4.795 4.470 -0.000 0.000 0.215 71 S C 1.761 176.436 174.600 0.125 0.000 1.003 71 S CA 0.555 58.820 58.200 0.107 0.000 0.910 71 S CB 0.127 63.380 63.200 0.089 0.000 0.790 71 S HN 0.475 nan 8.310 nan 0.000 0.514 72 G N 1.455 110.395 108.800 0.234 0.000 2.189 72 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.267 72 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.267 72 G C 0.354 175.380 174.900 0.210 0.000 0.975 72 G CA 0.113 45.338 45.100 0.208 0.000 0.644 72 G HN 1.448 nan 8.290 nan 0.000 0.537 73 A N 1.137 124.075 122.820 0.197 0.000 2.545 73 A HA 0.571 4.891 4.320 -0.000 0.000 0.253 73 A C -0.691 177.006 177.584 0.187 0.000 1.074 73 A CA 0.036 52.155 52.037 0.136 0.000 0.760 73 A CB 0.141 19.194 19.000 0.088 0.000 1.005 73 A HN 0.294 nan 8.150 nan 0.000 0.506 77 A N 0.516 123.428 122.820 0.154 0.000 2.597 77 A HA 0.584 4.903 4.320 -0.000 0.000 0.292 77 A C -1.356 176.238 177.584 0.016 0.000 1.057 77 A CA -0.366 51.709 52.037 0.062 0.000 0.674 77 A CB 2.326 21.348 19.000 0.036 0.000 1.278 77 A HN 0.708 nan 8.150 nan 0.000 0.416 78 E N -0.414 119.749 120.200 -0.062 0.000 2.430 78 E HA 0.782 5.132 4.350 -0.000 0.000 0.279 78 E C -0.911 175.557 176.600 -0.221 0.000 1.003 78 E CA -0.448 55.909 56.400 -0.071 0.000 0.801 78 E CB 1.947 31.658 29.700 0.019 0.000 1.313 78 E HN 1.463 nan 8.360 nan 0.000 0.459 79 S N -0.279 115.328 115.700 -0.155 0.000 2.550 79 S HA 0.921 5.391 4.470 -0.000 0.000 0.270 79 S C -0.209 174.335 174.600 -0.094 0.000 1.145 79 S CA -0.168 57.877 58.200 -0.257 0.000 0.852 79 S CB 1.722 64.794 63.200 -0.214 0.000 1.119 79 S HN 1.192 nan 8.310 nan 0.000 0.465 80 G N 0.339 109.053 108.800 -0.143 0.000 2.500 80 G HA2 0.602 4.561 3.960 -0.000 0.000 0.299 80 G HA3 0.602 4.561 3.960 -0.000 0.000 0.299 80 G C -2.537 172.041 174.900 -0.535 0.000 1.242 80 G CA -0.655 44.347 45.100 -0.163 0.000 0.859 80 G HN 0.739 nan 8.290 nan 0.000 0.481 81 Y N -1.003 119.490 120.300 0.322 0.000 2.470 81 Y HA 0.683 5.232 4.550 -0.000 0.000 0.341 81 Y C -1.135 174.972 175.900 0.345 0.000 1.021 81 Y CA -0.763 57.531 58.100 0.323 0.000 1.025 81 Y CB 2.325 40.890 38.460 0.175 0.000 1.266 81 Y HN 0.387 nan 8.280 nan 0.000 0.448 82 F N 2.238 122.302 119.950 0.190 0.000 2.436 82 F HA 0.615 5.142 4.527 -0.000 0.000 0.340 82 F C 0.266 176.103 175.800 0.062 0.000 1.113 82 F CA -1.336 56.704 58.000 0.067 0.000 1.022 82 F CB 1.705 40.685 39.000 -0.034 0.000 1.128 82 F HN 0.299 nan 8.300 nan 0.000 0.466 83 R N 3.505 124.101 120.500 0.161 0.000 2.748 83 R HA 0.252 4.592 4.340 -0.000 0.000 0.283 83 R C -2.758 173.604 176.300 0.103 0.000 1.507 83 R CA -1.491 54.683 56.100 0.124 0.000 1.666 83 R CB 0.801 31.161 30.300 0.100 0.000 1.237 83 R HN 0.287 nan 8.270 nan 0.000 0.633 84 P HA 0.244 nan 4.420 nan 0.000 0.282 84 P C -0.681 176.681 177.300 0.102 0.000 1.249 84 P CA -0.410 62.751 63.100 0.102 0.000 0.806 84 P CB 1.547 33.173 31.700 -0.124 0.000 0.984 85 R N 2.512 123.067 120.500 0.093 0.000 2.892 85 R HA 0.416 4.756 4.340 -0.000 0.000 0.265 85 R C -1.541 174.656 176.300 -0.172 0.000 1.025 85 R CA -1.954 54.026 56.100 -0.200 0.000 0.982 85 R CB 1.377 31.591 30.300 -0.144 0.000 1.185 85 R HN 0.277 nan 8.270 nan 0.000 0.484 86 P HA -0.113 nan 4.420 nan 0.000 0.239 86 P C 0.000 177.214 177.300 -0.143 0.000 1.184 86 P CA 1.020 63.992 63.100 -0.214 0.000 0.760 86 P CB 0.145 31.672 31.700 -0.287 0.000 0.884 87 D N -1.231 119.085 120.400 -0.141 0.000 2.340 87 D HA 0.053 4.693 4.640 -0.000 0.000 0.220 87 D C 1.484 177.688 176.300 -0.160 0.000 1.039 87 D CA 0.742 54.672 54.000 -0.117 0.000 0.866 87 D CB -0.464 40.286 40.800 -0.083 0.000 0.913 87 D HN 0.250 nan 8.370 nan 0.000 0.523 88 G N 0.160 108.817 108.800 -0.238 0.000 2.278 88 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.210 88 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.210 88 G C 0.431 175.177 174.900 -0.257 0.000 1.000 88 G CA 0.229 45.093 45.100 -0.393 0.000 0.635 88 G HN 0.752 nan 8.290 nan 0.000 0.495 89 S N 0.015 115.653 115.700 -0.103 0.000 2.632 89 S HA 0.809 5.279 4.470 -0.000 0.000 0.267 89 S C -0.068 174.576 174.600 0.072 0.000 1.276 89 S CA 0.204 58.392 58.200 -0.020 0.000 0.998 89 S CB 2.392 65.584 63.200 -0.014 0.000 0.953 89 S HN 1.519 nan 8.310 nan 0.000 0.547 90 I N 0.191 120.802 120.570 0.068 0.000 2.828 90 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 90 I C -1.897 174.231 176.117 0.017 0.000 1.459 90 I CA -0.573 60.777 61.300 0.083 0.000 1.015 90 I CB 1.998 40.081 38.000 0.139 0.000 1.345 90 I HN 1.059 nan 8.210 nan 0.000 0.449 91 E N 6.361 126.561 120.200 0.001 0.000 2.266 91 E HA 0.691 5.040 4.350 -0.000 0.000 0.268 91 E C -1.864 174.681 176.600 -0.091 0.000 0.879 91 E CA -0.858 55.520 56.400 -0.037 0.000 0.762 91 E CB 2.739 32.437 29.700 -0.004 0.000 1.199 91 E HN 0.297 nan 8.360 nan 0.000 0.422 92 V N 2.289 122.102 119.914 -0.169 0.000 2.443 92 V HA 0.336 4.455 4.120 -0.000 0.000 0.293 92 V C -0.106 175.921 176.094 -0.111 0.000 1.021 92 V CA -0.877 61.260 62.300 -0.272 0.000 0.848 92 V CB 1.312 32.691 31.823 -0.740 0.000 0.998 92 V HN 0.655 nan 8.190 nan 0.000 0.424 93 V N 3.339 123.268 119.914 0.025 0.000 2.483 93 V HA 0.845 4.965 4.120 -0.000 0.000 0.295 93 V C -0.591 175.574 176.094 0.119 0.000 1.035 93 V CA -0.613 61.733 62.300 0.077 0.000 0.896 93 V CB 1.644 33.542 31.823 0.126 0.000 0.986 93 V HN 0.683 nan 8.190 nan 0.000 0.447 94 I N 2.865 123.490 120.570 0.092 0.000 2.692 94 I HA 0.782 4.952 4.170 -0.000 0.000 0.293 94 I C -0.014 176.152 176.117 0.083 0.000 1.200 94 I CA -0.531 60.840 61.300 0.120 0.000 1.036 94 I CB 2.226 40.316 38.000 0.150 0.000 1.258 94 I HN 1.002 nan 8.210 nan 0.000 0.421 95 A N 5.505 128.371 122.820 0.076 0.000 2.337 95 A HA 0.830 5.150 4.320 -0.000 0.000 0.329 95 A C -0.897 176.710 177.584 0.037 0.000 1.146 95 A CA -0.492 51.576 52.037 0.052 0.000 0.800 95 A CB 1.145 20.181 19.000 0.059 0.000 1.220 95 A HN 0.687 nan 8.150 nan 0.000 0.472 96 Q N 0.376 120.190 119.800 0.023 0.000 2.248 96 Q HA 0.371 4.711 4.340 -0.000 0.000 0.263 96 Q C 1.063 177.074 176.000 0.018 0.000 1.007 96 Q CA -0.096 55.715 55.803 0.014 0.000 0.877 96 Q CB 1.736 30.472 28.738 -0.003 0.000 1.315 96 Q HN 0.929 nan 8.270 nan 0.000 0.454 97 S N -0.518 115.201 115.700 0.031 0.000 2.382 97 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 97 S C 1.781 176.412 174.600 0.052 0.000 1.027 97 S CA 1.805 60.035 58.200 0.050 0.000 0.991 97 S CB -0.812 62.440 63.200 0.086 0.000 0.823 97 S HN 0.852 nan 8.310 nan 0.000 0.469 98 T N -1.706 112.873 114.554 0.043 0.000 3.077 98 T HA 0.333 4.683 4.350 -0.000 0.000 0.269 98 T C 1.505 176.208 174.700 0.005 0.000 1.146 98 T CA 0.784 62.897 62.100 0.021 0.000 1.091 98 T CB -0.799 68.045 68.868 -0.040 0.000 0.892 98 T HN 1.395 nan 8.240 nan 0.000 0.533 99 G N 0.215 109.019 108.800 0.006 0.000 2.141 99 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.195 99 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.195 99 G C -0.432 174.466 174.900 -0.003 0.000 1.012 99 G CA -0.186 44.917 45.100 0.004 0.000 0.696 99 G HN 0.518 nan 8.290 nan 0.000 0.508 100 L N -0.298 120.922 121.223 -0.006 0.000 2.286 100 L HA 0.944 5.284 4.340 -0.000 0.000 0.265 100 L C 0.538 177.412 176.870 0.005 0.000 1.012 100 L CA -1.215 53.620 54.840 -0.008 0.000 0.818 100 L CB 1.946 43.991 42.059 -0.023 0.000 1.337 100 L HN 0.724 nan 8.230 nan 0.000 0.438 101 V N -1.613 118.305 119.914 0.006 0.000 2.888 101 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 101 V C -1.187 174.913 176.094 0.009 0.000 1.114 101 V CA -0.593 61.717 62.300 0.017 0.000 0.940 101 V CB 1.867 33.705 31.823 0.024 0.000 1.021 101 V HN 0.885 nan 8.190 nan 0.000 0.426 102 E N 2.654 122.861 120.200 0.013 0.000 2.292 102 E HA 0.731 5.081 4.350 -0.000 0.000 0.272 102 E C -1.898 174.704 176.600 0.002 0.000 0.881 102 E CA -0.969 55.431 56.400 0.000 0.000 0.754 102 E CB 2.668 32.362 29.700 -0.010 0.000 1.201 102 E HN 0.562 nan 8.360 nan 0.000 0.425 103 V N 2.976 122.888 119.914 -0.004 0.000 2.370 103 V HA 0.253 4.373 4.120 -0.000 0.000 0.279 103 V C -0.271 175.808 176.094 -0.025 0.000 1.029 103 V CA -0.665 61.630 62.300 -0.008 0.000 0.870 103 V CB 1.211 33.033 31.823 -0.000 0.000 0.984 103 V HN 0.643 nan 8.190 nan 0.000 0.451 104 Q N 4.338 124.110 119.800 -0.047 0.000 2.316 104 Q HA 0.581 4.921 4.340 -0.000 0.000 0.264 104 Q C -0.904 175.060 176.000 -0.060 0.000 0.987 104 Q CA -0.479 55.287 55.803 -0.061 0.000 0.852 104 Q CB 2.938 31.615 28.738 -0.102 0.000 1.287 104 Q HN 0.653 nan 8.270 nan 0.000 0.448 105 K N 0.363 120.740 120.400 -0.038 0.000 2.375 105 K HA 0.850 5.170 4.320 -0.000 0.000 0.249 105 K C -0.256 176.334 176.600 -0.016 0.000 0.942 105 K CA -0.683 55.589 56.287 -0.026 0.000 0.806 105 K CB 2.321 34.813 32.500 -0.014 0.000 1.227 105 K HN 0.797 nan 8.250 nan 0.000 0.430 106 G N 0.285 109.081 108.800 -0.006 0.000 2.539 106 G HA2 0.215 4.175 3.960 -0.000 0.000 0.138 106 G HA3 0.215 4.175 3.960 -0.000 0.000 0.138 106 G C -1.250 173.659 174.900 0.016 0.000 1.148 106 G CA -0.356 44.748 45.100 0.005 0.000 1.057 106 G HN 0.588 nan 8.290 nan 0.000 0.511 107 T N -1.776 112.796 114.554 0.031 0.000 2.916 107 T HA 0.743 5.092 4.350 -0.000 0.000 0.292 107 T C -1.009 173.753 174.700 0.104 0.000 1.055 107 T CA -0.498 61.609 62.100 0.012 0.000 1.009 107 T CB 1.976 70.820 68.868 -0.040 0.000 1.118 107 T HN 1.671 nan 8.240 nan 0.000 0.497 108 Y N 0.139 120.451 120.300 0.019 0.000 2.462 108 Y HA 0.753 5.303 4.550 -0.000 0.000 0.346 108 Y C -0.899 175.023 175.900 0.036 0.000 0.976 108 Y CA -1.332 56.793 58.100 0.042 0.000 1.044 108 Y CB 1.708 40.193 38.460 0.042 0.000 1.230 108 Y HN 0.765 nan 8.280 nan 0.000 0.455 109 N N 3.524 122.312 118.700 0.147 0.000 2.448 109 N HA 0.246 4.986 4.740 -0.000 0.000 0.279 109 N C -0.073 175.524 175.510 0.145 0.000 1.025 109 N CA -0.372 52.704 53.050 0.044 0.000 0.898 109 N CB 2.331 40.832 38.487 0.024 0.000 1.303 109 N HN 0.711 nan 8.380 nan 0.000 0.495 110 V N 2.622 122.622 119.914 0.144 0.000 2.453 110 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 110 V C 1.490 177.619 176.094 0.059 0.000 1.048 110 V CA 1.397 63.792 62.300 0.159 0.000 1.049 110 V CB -0.204 31.716 31.823 0.161 0.000 0.672 110 V HN 0.636 nan 8.190 nan 0.000 0.457 111 D N 0.163 120.582 120.400 0.032 0.000 2.224 111 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 111 D C 1.951 178.244 176.300 -0.012 0.000 0.965 111 D CA 1.038 55.041 54.000 0.006 0.000 0.852 111 D CB -0.004 40.798 40.800 0.003 0.000 0.947 111 D HN 0.588 nan 8.370 nan 0.000 0.494 112 E N 0.328 120.524 120.200 -0.006 0.000 2.474 112 E HA 0.039 4.388 4.350 -0.000 0.000 0.194 112 E C -0.084 176.480 176.600 -0.059 0.000 1.041 112 E CA -0.113 56.275 56.400 -0.020 0.000 0.874 112 E CB 0.186 29.886 29.700 0.001 0.000 0.914 112 E HN 0.179 nan 8.360 nan 0.000 0.498 113 Q N 0.871 120.619 119.800 -0.088 0.000 2.451 113 Q HA -0.174 4.166 4.340 -0.000 0.000 0.305 113 Q C -0.722 175.224 176.000 -0.089 0.000 1.345 113 Q CA 0.607 56.240 55.803 -0.283 0.000 0.854 113 Q CB -1.697 26.665 28.738 -0.627 0.000 1.162 113 Q HN 0.303 nan 8.270 nan 0.000 0.440 114 S N -0.932 114.817 115.700 0.082 0.000 2.634 114 S HA 0.933 5.403 4.470 -0.000 0.000 0.296 114 S C -0.320 174.414 174.600 0.223 0.000 1.104 114 S CA -0.992 57.299 58.200 0.151 0.000 0.920 114 S CB 2.553 65.811 63.200 0.096 0.000 1.111 114 S HN 0.287 nan 8.310 nan 0.000 0.493 115 I N 0.391 121.113 120.570 0.254 0.000 2.656 115 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 115 I C -1.022 175.236 176.117 0.234 0.000 1.144 115 I CA -0.615 60.843 61.300 0.264 0.000 1.038 115 I CB 2.512 40.690 38.000 0.297 0.000 1.244 115 I HN 0.572 nan 8.210 nan 0.000 0.420 116 K N 6.858 127.349 120.400 0.151 0.000 2.507 116 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 116 K C -1.501 175.137 176.600 0.065 0.000 0.943 116 K CA -0.614 55.730 56.287 0.096 0.000 0.808 116 K CB 2.552 35.087 32.500 0.057 0.000 1.142 116 K HN 0.438 nan 8.250 nan 0.000 0.426 117 L N 2.524 123.776 121.223 0.048 0.000 2.362 117 L HA 0.563 4.902 4.340 -0.000 0.000 0.271 117 L C -0.646 176.221 176.870 -0.006 0.000 1.002 117 L CA -0.961 53.886 54.840 0.012 0.000 0.818 117 L CB 2.166 44.226 42.059 0.003 0.000 1.298 117 L HN 0.491 nan 8.230 nan 0.000 0.420 118 K N 1.021 121.414 120.400 -0.012 0.000 2.375 118 K HA 0.519 4.839 4.320 -0.000 0.000 0.249 118 K C -0.488 176.101 176.600 -0.018 0.000 0.942 118 K CA -0.501 55.778 56.287 -0.013 0.000 0.806 118 K CB 2.035 34.531 32.500 -0.007 0.000 1.227 118 K HN 0.660 nan 8.250 nan 0.000 0.430 119 S N 1.624 117.313 115.700 -0.017 0.000 2.580 119 S HA 0.161 4.631 4.470 -0.000 0.000 0.274 119 S C -0.034 174.558 174.600 -0.013 0.000 1.329 119 S CA -0.399 57.790 58.200 -0.018 0.000 1.036 119 S CB 1.268 64.457 63.200 -0.019 0.000 0.919 119 S HN 0.630 nan 8.310 nan 0.000 0.515 120 D N 0.393 120.786 120.400 -0.012 0.000 2.262 120 D HA 0.269 4.909 4.640 -0.000 0.000 0.212 120 D C 0.110 176.406 176.300 -0.006 0.000 0.964 120 D CA 0.556 54.551 54.000 -0.008 0.000 0.875 120 D CB 0.111 40.908 40.800 -0.006 0.000 0.996 120 D HN 0.561 nan 8.370 nan 0.000 0.497 121 L N 0.124 121.343 121.223 -0.008 0.000 2.482 121 L HA 0.450 4.790 4.340 -0.000 0.000 0.263 121 L C -1.855 175.010 176.870 -0.009 0.000 0.957 121 L CA -0.608 54.228 54.840 -0.006 0.000 0.836 121 L CB 2.382 44.440 42.059 -0.002 0.000 1.324 121 L HN -0.366 nan 8.230 nan 0.000 0.406 122 V N 4.387 124.294 119.914 -0.011 0.000 2.380 122 V HA 0.563 4.682 4.120 -0.000 0.000 0.272 122 V C 0.553 176.639 176.094 -0.014 0.000 1.011 122 V CA -0.238 62.053 62.300 -0.015 0.000 0.826 122 V CB 1.054 32.861 31.823 -0.025 0.000 1.040 122 V HN 0.860 nan 8.190 nan 0.000 0.441 123 G N 1.902 110.697 108.800 -0.008 0.000 2.425 123 G HA2 0.482 4.441 3.960 -0.000 0.000 0.302 123 G HA3 0.482 4.441 3.960 -0.000 0.000 0.302 123 G C 0.324 175.219 174.900 -0.008 0.000 1.159 123 G CA -0.398 44.698 45.100 -0.006 0.000 0.865 123 G HN 0.814 nan 8.290 nan 0.000 0.515 124 N N -1.788 116.907 118.700 -0.007 0.000 2.754 124 N HA -0.122 4.618 4.740 -0.000 0.000 0.248 124 N C -0.064 175.437 175.510 -0.015 0.000 1.093 124 N CA 0.946 53.992 53.050 -0.008 0.000 0.699 124 N CB -1.159 37.326 38.487 -0.004 0.000 1.016 124 N HN 1.038 nan 8.380 nan 0.000 0.552 125 A N -0.643 122.165 122.820 -0.020 0.000 2.324 125 A HA 0.644 4.964 4.320 -0.000 0.000 0.330 125 A C 1.431 178.998 177.584 -0.029 0.000 1.165 125 A CA 0.178 52.196 52.037 -0.031 0.000 0.813 125 A CB 0.848 19.823 19.000 -0.040 0.000 1.197 125 A HN 0.657 nan 8.150 nan 0.000 0.484 126 S N 2.068 117.749 115.700 -0.033 0.000 2.359 126 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 126 S C 0.904 175.489 174.600 -0.025 0.000 1.039 126 S CA 1.907 60.091 58.200 -0.027 0.000 1.042 126 S CB -0.275 62.908 63.200 -0.029 0.000 0.915 126 S HN 0.708 nan 8.310 nan 0.000 0.439 127 K N 0.300 120.678 120.400 -0.035 0.000 2.788 127 K HA 0.378 4.698 4.320 -0.000 0.000 0.190 127 K C -1.398 175.179 176.600 -0.038 0.000 1.143 127 K CA -0.148 56.123 56.287 -0.026 0.000 1.099 127 K CB 1.745 34.236 32.500 -0.015 0.000 0.767 127 K HN 0.167 nan 8.250 nan 0.000 0.466 128 V N 1.816 121.698 119.914 -0.054 0.000 2.509 128 V HA 0.198 4.318 4.120 -0.000 0.000 0.284 128 V C 0.756 176.827 176.094 -0.038 0.000 1.047 128 V CA -0.391 61.868 62.300 -0.068 0.000 0.952 128 V CB 1.430 33.198 31.823 -0.093 0.000 0.988 128 V HN 0.147 nan 8.190 nan 0.000 0.469 129 K N 2.435 122.819 120.400 -0.027 0.000 2.230 129 K HA 0.327 4.646 4.320 -0.000 0.000 0.219 129 K C 0.261 176.853 176.600 -0.014 0.000 1.033 129 K CA 0.457 56.737 56.287 -0.013 0.000 0.937 129 K CB 0.241 32.741 32.500 0.000 0.000 1.018 129 K HN 0.679 nan 8.250 nan 0.000 0.463 130 E N -0.148 120.047 120.200 -0.009 0.000 2.281 130 E HA 0.553 4.903 4.350 -0.000 0.000 0.262 130 E C -0.756 175.835 176.600 -0.015 0.000 0.933 130 E CA -0.486 55.909 56.400 -0.009 0.000 0.809 130 E CB 2.083 31.783 29.700 0.000 0.000 1.242 130 E HN 0.030 nan 8.360 nan 0.000 0.418 131 I N 0.379 120.939 120.570 -0.016 0.000 2.619 131 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 131 I C -0.881 175.226 176.117 -0.017 0.000 1.100 131 I CA -0.602 60.686 61.300 -0.020 0.000 1.043 131 I CB 2.318 40.300 38.000 -0.031 0.000 1.239 131 I HN 0.236 nan 8.210 nan 0.000 0.420 132 S N 5.391 121.083 115.700 -0.013 0.000 2.437 132 S HA 0.578 5.048 4.470 -0.000 0.000 0.305 132 S C -0.535 174.034 174.600 -0.051 0.000 1.109 132 S CA -0.721 57.468 58.200 -0.019 0.000 1.099 132 S CB 1.082 64.281 63.200 -0.002 0.000 1.004 132 S HN 0.423 nan 8.310 nan 0.000 0.475 133 R N 2.602 123.057 120.500 -0.076 0.000 2.473 133 R HA 0.345 4.685 4.340 -0.000 0.000 0.303 133 R C -1.011 175.182 176.300 -0.179 0.000 1.002 133 R CA -0.442 55.547 56.100 -0.184 0.000 0.884 133 R CB 1.748 31.943 30.300 -0.174 0.000 1.173 133 R HN 0.617 nan 8.270 nan 0.000 0.464 134 E N 3.327 123.376 120.200 -0.251 0.000 2.210 134 E HA 0.415 4.764 4.350 -0.000 0.000 0.266 134 E C -1.002 175.458 176.600 -0.234 0.000 0.883 134 E CA -0.588 55.746 56.400 -0.110 0.000 0.761 134 E CB 2.100 31.783 29.700 -0.028 0.000 1.156 134 E HN 0.212 nan 8.360 nan 0.000 0.412 135 F N 0.924 120.937 119.950 0.104 0.000 2.577 135 F HA 0.477 5.004 4.527 -0.000 0.000 0.318 135 F C 0.136 175.990 175.800 0.089 0.000 1.065 135 F CA -0.706 57.372 58.000 0.130 0.000 0.929 135 F CB 2.284 41.362 39.000 0.129 0.000 1.237 135 F HN 0.345 nan 8.300 nan 0.000 0.468 136 E N 1.463 121.823 120.200 0.267 0.000 2.363 136 E HA 0.372 4.722 4.350 -0.000 0.000 0.281 136 E C -2.090 174.554 176.600 0.074 0.000 0.953 136 E CA -0.927 55.555 56.400 0.137 0.000 0.778 136 E CB 2.518 32.264 29.700 0.077 0.000 1.220 136 E HN 0.567 nan 8.360 nan 0.000 0.431 137 L N 4.086 125.296 121.223 -0.022 0.000 2.319 137 L HA 0.362 4.702 4.340 -0.000 0.000 0.280 137 L C -0.919 175.942 176.870 -0.016 0.000 1.099 137 L CA -0.142 54.677 54.840 -0.035 0.000 0.828 137 L CB 1.191 43.131 42.059 -0.198 0.000 1.150 137 L HN 0.339 nan 8.230 nan 0.000 0.442 138 V N 1.239 121.172 119.914 0.032 0.000 2.462 138 V HA 0.428 4.547 4.120 -0.000 0.000 0.288 138 V C -0.161 175.959 176.094 0.045 0.000 1.020 138 V CA -0.866 61.448 62.300 0.023 0.000 0.857 138 V CB 1.001 32.835 31.823 0.018 0.000 1.013 138 V HN 0.762 nan 8.190 nan 0.000 0.431 139 D N 3.930 124.350 120.400 0.033 0.000 2.686 139 D HA -0.100 4.540 4.640 -0.000 0.000 0.235 139 D C 1.444 177.789 176.300 0.075 0.000 1.160 139 D CA 2.436 56.462 54.000 0.043 0.000 0.645 139 D CB -1.122 39.699 40.800 0.033 0.000 1.039 139 D HN 2.255 nan 8.370 nan 0.000 0.423 140 G N -0.519 108.341 108.800 0.101 0.000 2.179 140 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 140 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 140 G C 0.382 175.455 174.900 0.289 0.000 0.977 140 G CA 0.662 45.858 45.100 0.160 0.000 0.641 140 G HN 0.606 nan 8.290 nan 0.000 0.533 141 K N -0.426 120.128 120.400 0.257 0.000 2.123 141 K HA 0.688 5.008 4.320 -0.000 0.000 0.259 141 K C -0.799 175.926 176.600 0.209 0.000 0.960 141 K CA -1.018 55.445 56.287 0.294 0.000 0.872 141 K CB 2.194 34.788 32.500 0.157 0.000 1.079 141 K HN 0.100 nan 8.250 nan 0.000 0.440 142 L N 1.758 123.051 121.223 0.117 0.000 2.276 142 L HA 0.289 4.629 4.340 -0.000 0.000 0.286 142 L C -0.494 176.388 176.870 0.019 0.000 1.024 142 L CA 0.171 54.953 54.840 -0.097 0.000 0.826 142 L CB 1.331 42.971 42.059 -0.699 0.000 1.211 142 L HN 0.587 nan 8.230 nan 0.000 0.422 143 S N 4.381 120.114 115.700 0.055 0.000 2.593 143 S HA 0.834 5.304 4.470 -0.000 0.000 0.297 143 S C -1.018 173.630 174.600 0.081 0.000 1.112 143 S CA -0.327 57.863 58.200 -0.016 0.000 1.043 143 S CB 0.880 64.060 63.200 -0.034 0.000 1.054 143 S HN 0.597 nan 8.310 nan 0.000 0.516 144 Y N 0.166 120.434 120.300 -0.053 0.000 2.638 144 Y HA 0.803 5.353 4.550 -0.000 0.000 0.335 144 Y C -1.697 174.097 175.900 -0.177 0.000 1.155 144 Y CA -1.250 56.728 58.100 -0.203 0.000 1.046 144 Y CB 0.528 38.728 38.460 -0.433 0.000 1.303 144 Y HN 0.405 nan 8.280 nan 0.000 0.460 145 V N 1.670 121.630 119.914 0.077 0.000 2.823 145 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 145 V C -1.130 175.020 176.094 0.094 0.000 1.072 145 V CA -0.984 61.359 62.300 0.071 0.000 0.937 145 V CB 2.047 33.862 31.823 -0.013 0.000 1.013 145 V HN 0.726 nan 8.190 nan 0.000 0.430 146 V N 4.602 124.584 119.914 0.113 0.000 2.409 146 V HA 0.531 4.651 4.120 -0.000 0.000 0.290 146 V C 0.044 176.186 176.094 0.080 0.000 1.017 146 V CA -0.622 61.703 62.300 0.042 0.000 0.841 146 V CB 1.411 33.264 31.823 0.049 0.000 1.003 146 V HN 0.852 nan 8.190 nan 0.000 0.426 150 T N -1.609 113.016 114.554 0.118 0.000 2.888 150 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 150 T C 1.155 175.887 174.700 0.053 0.000 1.063 150 T CA -0.031 62.109 62.100 0.067 0.000 1.010 150 T CB 0.865 69.802 68.868 0.115 0.000 1.214 150 T HN 0.616 nan 8.240 nan 0.000 0.533 151 T N 1.298 115.870 114.554 0.031 0.000 2.760 151 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 151 T C 1.702 176.416 174.700 0.023 0.000 1.047 151 T CA 2.532 64.645 62.100 0.021 0.000 1.139 151 T CB -0.728 68.147 68.868 0.012 0.000 0.855 151 T HN 0.964 nan 8.240 nan 0.000 0.471 152 T N -2.564 112.009 114.554 0.031 0.000 2.986 152 T HA 0.252 4.602 4.350 -0.000 0.000 0.264 152 T C 0.193 174.904 174.700 0.019 0.000 0.964 152 T CA -0.590 61.523 62.100 0.021 0.000 0.895 152 T CB 0.065 68.942 68.868 0.015 0.000 1.163 152 T HN 0.173 nan 8.240 nan 0.000 0.517 153 N N 3.559 122.285 118.700 0.043 0.000 2.473 153 N HA 0.531 5.271 4.740 -0.000 0.000 0.291 153 N C -2.868 172.670 175.510 0.047 0.000 1.083 153 N CA -1.775 51.281 53.050 0.009 0.000 0.951 153 N CB 1.300 39.779 38.487 -0.013 0.000 1.164 153 N HN 0.191 nan 8.380 nan 0.000 0.480 154 P HA 0.121 nan 4.420 nan 0.000 0.279 154 P C -0.473 176.861 177.300 0.058 0.000 1.252 154 P CA -0.687 62.429 63.100 0.026 0.000 0.811 154 P CB 0.845 32.545 31.700 0.000 0.000 1.035 155 L N 2.099 123.362 121.223 0.066 0.000 2.601 155 L HA 0.032 4.372 4.340 -0.000 0.000 0.277 155 L C 0.338 177.258 176.870 0.082 0.000 1.219 155 L CA 1.414 56.307 54.840 0.089 0.000 0.915 155 L CB -0.554 41.536 42.059 0.052 0.000 1.160 155 L HN 0.498 nan 8.230 nan 0.000 0.494 156 Q N 3.646 123.532 119.800 0.143 0.000 2.633 156 Q HA 0.528 4.868 4.340 -0.000 0.000 0.289 156 Q C -2.875 173.240 176.000 0.192 0.000 0.940 156 Q CA -2.076 53.793 55.803 0.109 0.000 0.785 156 Q CB 0.966 29.717 28.738 0.022 0.000 1.467 156 Q HN 0.295 nan 8.270 nan 0.000 0.401 157 P HA 0.017 nan 4.420 nan 0.000 0.263 157 P C -0.701 176.771 177.300 0.287 0.000 1.195 157 P CA 0.522 63.714 63.100 0.154 0.000 0.762 157 P CB 0.386 32.131 31.700 0.075 0.000 0.799 158 H N 4.107 123.268 119.070 0.151 0.000 2.481 158 H HA 0.332 4.888 4.556 -0.000 0.000 0.291 158 H C -0.022 175.360 175.328 0.091 0.000 1.009 158 H CA 1.006 57.149 56.048 0.159 0.000 1.282 158 H CB 0.172 29.952 29.762 0.029 0.000 1.457 158 H HN 0.189 nan 8.280 nan 0.000 0.525 159 L N 2.007 123.199 121.223 -0.051 0.000 2.362 159 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 159 L C -1.011 175.868 176.870 0.015 0.000 1.002 159 L CA -1.005 53.810 54.840 -0.040 0.000 0.818 159 L CB 2.397 44.513 42.059 0.095 0.000 1.298 159 L HN 0.179 nan 8.230 nan 0.000 0.420 160 K N 1.774 122.118 120.400 -0.093 0.000 2.535 160 K HA 0.922 5.242 4.320 -0.000 0.000 0.250 160 K C -1.477 174.829 176.600 -0.490 0.000 0.948 160 K CA -0.709 55.411 56.287 -0.279 0.000 0.796 160 K CB 2.703 35.081 32.500 -0.203 0.000 1.216 160 K HN 0.586 nan 8.250 nan 0.000 0.432 161 A N 3.431 125.759 122.820 -0.820 0.000 2.549 161 A HA 0.755 5.075 4.320 -0.000 0.000 0.297 161 A C -1.383 175.875 177.584 -0.543 0.000 1.061 161 A CA -0.933 50.663 52.037 -0.735 0.000 0.690 161 A CB 1.102 19.610 19.000 -0.820 0.000 1.287 161 A HN 0.722 nan 8.150 nan 0.000 0.402 162 I N 1.633 122.029 120.570 -0.291 0.000 2.466 162 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 162 I C -1.050 175.064 176.117 -0.005 0.000 1.026 162 I CA -0.386 60.840 61.300 -0.123 0.000 1.078 162 I CB 1.752 39.702 38.000 -0.084 0.000 1.249 162 I HN 0.507 nan 8.210 nan 0.000 0.429 163 L N 5.282 126.560 121.223 0.092 0.000 2.322 163 L HA 0.566 4.906 4.340 -0.000 0.000 0.269 163 L C -0.483 176.673 176.870 0.477 0.000 1.012 163 L CA -0.518 54.484 54.840 0.269 0.000 0.815 163 L CB 1.426 43.673 42.059 0.314 0.000 1.295 163 L HN 0.455 nan 8.230 nan 0.000 0.438 164 D N 0.900 121.607 120.400 0.512 0.000 2.248 164 D HA 0.219 4.859 4.640 -0.000 0.000 0.246 164 D C -0.700 175.766 176.300 0.276 0.000 1.027 164 D CA -0.596 53.641 54.000 0.395 0.000 0.853 164 D CB 2.394 43.307 40.800 0.187 0.000 1.243 164 D HN 0.308 nan 8.370 nan 0.000 0.462 165 K N 2.151 122.414 120.400 -0.229 0.000 2.368 165 K HA 0.236 4.556 4.320 -0.000 0.000 0.282 165 K C 0.058 176.452 176.600 -0.343 0.000 1.035 165 K CA -0.300 55.466 56.287 -0.868 0.000 0.973 165 K CB 0.576 32.531 32.500 -0.910 0.000 0.957 165 K HN 0.326 nan 8.250 nan 0.000 0.474 166 L N 0.000 121.042 121.223 -0.301 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 166 L CA 0.000 54.755 54.840 -0.142 0.000 0.813 166 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502