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 1soi_1_A DATA FIRST_RESID 2 DATA SEQUENCE EHDERTHVPV ELRAAGVVLL NERGDILLVQ EKGIXXHPEK AGLWHIPSGA DATA SEQUENCE VEDGENPQDA AVREACEETG LRVRPVKFLG AYLGRFPDGV LILRHVWLAE DATA SEQUENCE PEPGQTLAPA FTDEIAEASF VSREDFAQLY AAGQIRMYQT KLFYADALRE DATA SEQUENCE KGFPALPV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.685 176.600 0.142 0.000 1.382 2 E CA 0.000 56.433 56.400 0.055 0.000 0.976 2 E CB 0.000 29.710 29.700 0.017 0.000 0.812 3 H N -0.986 118.088 119.070 0.008 0.000 2.562 3 H HA 0.223 4.776 4.556 -0.004 0.000 0.272 3 H C -0.457 174.876 175.328 0.008 0.000 1.019 3 H CA -0.089 55.963 56.048 0.007 0.000 1.160 3 H CB 0.017 29.783 29.762 0.006 0.000 1.334 3 H HN -0.081 nan 8.280 nan 0.000 0.611 4 D N 2.397 122.914 120.400 0.194 0.000 2.389 4 D HA 0.030 4.667 4.640 -0.004 0.000 0.247 4 D C 0.358 176.675 176.300 0.028 0.000 1.128 4 D CA -0.073 53.955 54.000 0.048 0.000 0.884 4 D CB 0.914 41.760 40.800 0.076 0.000 1.194 4 D HN 0.293 nan 8.370 nan 0.000 0.441 5 E N 1.998 122.195 120.200 -0.005 0.000 2.414 5 E HA 0.082 4.430 4.350 -0.004 0.000 0.263 5 E C 0.533 177.144 176.600 0.018 0.000 1.000 5 E CA 0.172 56.575 56.400 0.005 0.000 0.914 5 E CB 0.751 30.446 29.700 -0.008 0.000 0.948 5 E HN 0.420 nan 8.360 nan 0.000 0.444 6 R N 0.329 120.846 120.500 0.027 0.000 2.734 6 R HA 0.413 4.751 4.340 -0.004 0.000 0.271 6 R C -0.799 175.527 176.300 0.044 0.000 1.021 6 R CA -0.685 55.435 56.100 0.034 0.000 0.893 6 R CB 0.370 30.694 30.300 0.041 0.000 1.244 6 R HN 0.450 nan 8.270 nan 0.000 0.464 7 T N -1.743 112.839 114.554 0.047 0.000 2.944 7 T HA 0.371 4.718 4.350 -0.004 0.000 0.284 7 T C -0.277 174.484 174.700 0.103 0.000 1.010 7 T CA -0.579 61.561 62.100 0.066 0.000 1.025 7 T CB 1.123 70.019 68.868 0.046 0.000 1.079 7 T HN 0.658 nan 8.240 nan 0.000 0.516 8 H N -0.098 118.979 119.070 0.012 0.000 2.548 8 H HA 0.532 5.086 4.556 -0.004 0.000 0.331 8 H C -0.935 174.401 175.328 0.014 0.000 1.093 8 H CA -0.663 55.393 56.048 0.013 0.000 1.367 8 H CB 0.629 30.399 29.762 0.013 0.000 1.455 8 H HN 0.472 nan 8.280 nan 0.000 0.519 9 V N 8.359 128.007 119.914 -0.444 0.000 2.275 9 V HA 0.253 4.371 4.120 -0.004 0.000 0.272 9 V C -2.077 173.687 176.094 -0.551 0.000 1.028 9 V CA -1.666 60.429 62.300 -0.341 0.000 0.810 9 V CB 0.528 32.250 31.823 -0.168 0.000 1.043 9 V HN 0.844 nan 8.190 nan 0.000 0.453 10 P HA 0.137 nan 4.420 nan 0.000 0.264 10 P C -0.584 176.645 177.300 -0.118 0.000 1.193 10 P CA 0.137 63.081 63.100 -0.260 0.000 0.763 10 P CB 0.691 32.361 31.700 -0.051 0.000 0.810 11 V N 4.191 124.074 119.914 -0.051 0.000 2.334 11 V HA 0.099 4.217 4.120 -0.004 0.000 0.281 11 V C 1.016 177.132 176.094 0.038 0.000 1.016 11 V CA -0.102 62.195 62.300 -0.004 0.000 0.832 11 V CB 1.225 33.053 31.823 0.008 0.000 0.999 11 V HN 0.492 nan 8.190 nan 0.000 0.439 12 E N 3.963 124.191 120.200 0.046 0.000 2.158 12 E HA 0.125 4.472 4.350 -0.004 0.000 0.191 12 E C -0.009 176.633 176.600 0.070 0.000 0.982 12 E CA 0.885 57.321 56.400 0.060 0.000 0.823 12 E CB 0.182 29.919 29.700 0.063 0.000 0.766 12 E HN 0.572 nan 8.360 nan 0.000 0.468 13 L N 0.279 121.555 121.223 0.088 0.000 2.370 13 L HA 0.560 4.898 4.340 -0.004 0.000 0.266 13 L C -0.368 176.560 176.870 0.097 0.000 1.002 13 L CA -0.871 54.027 54.840 0.098 0.000 0.818 13 L CB 2.177 44.324 42.059 0.147 0.000 1.325 13 L HN -0.165 nan 8.230 nan 0.000 0.418 14 R N 1.255 121.813 120.500 0.097 0.000 2.686 14 R HA 0.853 5.191 4.340 -0.004 0.000 0.283 14 R C -1.247 175.118 176.300 0.109 0.000 0.978 14 R CA -0.760 55.420 56.100 0.134 0.000 0.897 14 R CB 2.479 32.865 30.300 0.143 0.000 1.192 14 R HN 0.715 nan 8.270 nan 0.000 0.457 15 A N 1.206 124.114 122.820 0.147 0.000 2.413 15 A HA 0.904 5.222 4.320 -0.004 0.000 0.307 15 A C -1.397 176.292 177.584 0.175 0.000 1.087 15 A CA -0.648 51.452 52.037 0.106 0.000 0.750 15 A CB 2.018 21.050 19.000 0.054 0.000 1.296 15 A HN 0.727 nan 8.150 nan 0.000 0.423 16 A N 0.471 123.372 122.820 0.136 0.000 2.398 16 A HA 0.895 5.212 4.320 -0.004 0.000 0.301 16 A C -0.056 177.637 177.584 0.180 0.000 1.041 16 A CA 0.091 52.266 52.037 0.230 0.000 0.711 16 A CB 1.451 20.563 19.000 0.186 0.000 1.240 16 A HN 2.192 nan 8.150 nan 0.000 0.420 17 G N -0.405 108.535 108.800 0.234 0.000 2.727 17 G HA2 0.832 4.790 3.960 -0.004 0.000 0.289 17 G HA3 0.832 4.790 3.960 -0.004 0.000 0.289 17 G C -0.878 174.138 174.900 0.193 0.000 1.418 17 G CA 0.052 45.251 45.100 0.164 0.000 0.818 17 G HN 2.013 nan 8.290 nan 0.000 0.486 18 V N -2.881 117.108 119.914 0.124 0.000 2.962 18 V HA 0.840 4.958 4.120 -0.004 0.000 0.313 18 V C -0.891 175.239 176.094 0.059 0.000 1.099 18 V CA -1.066 61.303 62.300 0.115 0.000 0.971 18 V CB 1.711 33.594 31.823 0.100 0.000 1.028 18 V HN 0.661 nan 8.190 nan 0.000 0.430 19 V N 4.880 124.823 119.914 0.048 0.000 2.294 19 V HA 0.397 4.515 4.120 -0.004 0.000 0.272 19 V C -0.318 175.801 176.094 0.042 0.000 1.027 19 V CA -0.402 61.909 62.300 0.019 0.000 0.823 19 V CB 1.104 32.950 31.823 0.037 0.000 1.030 19 V HN 0.799 nan 8.190 nan 0.000 0.457 20 L N 7.542 128.780 121.223 0.024 0.000 2.272 20 L HA 0.627 4.965 4.340 -0.004 0.000 0.289 20 L C -0.732 176.209 176.870 0.119 0.000 1.032 20 L CA 0.036 54.923 54.840 0.078 0.000 0.810 20 L CB 1.260 43.361 42.059 0.070 0.000 1.205 20 L HN 0.476 nan 8.230 nan 0.000 0.422 21 L N 4.714 126.024 121.223 0.145 0.000 2.342 21 L HA 0.491 4.829 4.340 -0.004 0.000 0.271 21 L C 0.033 176.976 176.870 0.122 0.000 1.008 21 L CA -0.938 53.982 54.840 0.133 0.000 0.818 21 L CB 1.968 44.091 42.059 0.107 0.000 1.296 21 L HN 0.655 nan 8.230 nan 0.000 0.427 22 N N 0.097 118.795 118.700 -0.003 0.000 2.495 22 N HA 0.126 4.864 4.740 -0.004 0.000 0.294 22 N C 0.429 175.925 175.510 -0.024 0.000 1.276 22 N CA -0.611 52.364 53.050 -0.125 0.000 0.973 22 N CB 0.345 38.540 38.487 -0.488 0.000 1.143 22 N HN 0.391 nan 8.380 nan 0.000 0.589 23 E N -0.326 119.868 120.200 -0.010 0.000 2.333 23 E HA -0.113 4.235 4.350 -0.004 0.000 0.198 23 E C 0.952 177.666 176.600 0.189 0.000 1.007 23 E CA 0.838 57.312 56.400 0.123 0.000 0.845 23 E CB -0.152 29.581 29.700 0.055 0.000 0.766 23 E HN 0.542 nan 8.360 nan 0.000 0.507 24 R N -0.807 119.675 120.500 -0.030 0.000 2.334 24 R HA 0.139 4.476 4.340 -0.004 0.000 0.216 24 R C 1.107 177.103 176.300 -0.507 0.000 0.905 24 R CA 0.531 56.575 56.100 -0.095 0.000 1.064 24 R CB 0.624 30.869 30.300 -0.093 0.000 1.046 24 R HN 0.195 nan 8.270 nan 0.000 0.508 25 G N 1.522 109.819 108.800 -0.838 0.000 2.157 25 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.239 25 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.239 25 G C -0.361 174.330 174.900 -0.348 0.000 0.982 25 G CA -0.091 44.296 45.100 -1.188 0.000 0.650 25 G HN 0.268 nan 8.290 nan 0.000 0.527 26 D N 0.002 120.288 120.400 -0.189 0.000 2.372 26 D HA 0.424 5.062 4.640 -0.004 0.000 0.243 26 D C 0.606 176.945 176.300 0.065 0.000 1.121 26 D CA 0.086 54.082 54.000 -0.006 0.000 0.898 26 D CB 1.830 42.641 40.800 0.018 0.000 1.202 26 D HN 0.402 nan 8.370 nan 0.000 0.428 27 I N 1.538 122.070 120.570 -0.062 0.000 2.460 27 I HA 0.187 4.355 4.170 -0.004 0.000 0.298 27 I C -0.985 175.045 176.117 -0.146 0.000 0.989 27 I CA -1.021 60.127 61.300 -0.254 0.000 1.173 27 I CB 1.344 38.749 38.000 -0.991 0.000 1.338 27 I HN 0.100 nan 8.210 nan 0.000 0.456 28 L N 8.472 129.557 121.223 -0.229 0.000 2.281 28 L HA 0.498 4.835 4.340 -0.004 0.000 0.285 28 L C -1.325 175.398 176.870 -0.244 0.000 1.074 28 L CA 0.322 54.860 54.840 -0.503 0.000 0.817 28 L CB 0.454 42.124 42.059 -0.648 0.000 1.168 28 L HN 0.517 nan 8.230 nan 0.000 0.434 29 L N 5.151 126.286 121.223 -0.147 0.000 2.333 29 L HA 0.695 5.033 4.340 -0.004 0.000 0.263 29 L C -0.899 176.067 176.870 0.160 0.000 1.014 29 L CA -1.125 53.751 54.840 0.060 0.000 0.820 29 L CB 2.315 44.484 42.059 0.183 0.000 1.352 29 L HN 0.236 nan 8.230 nan 0.000 0.421 30 V N 1.008 120.926 119.914 0.007 0.000 2.555 30 V HA 0.374 4.492 4.120 -0.004 0.000 0.302 30 V C -0.455 175.332 176.094 -0.510 0.000 1.038 30 V CA -0.566 61.593 62.300 -0.235 0.000 0.887 30 V CB 1.731 33.317 31.823 -0.396 0.000 0.991 30 V HN 0.750 nan 8.190 nan 0.000 0.434 31 Q N 2.706 122.096 119.800 -0.684 0.000 2.293 31 Q HA 0.425 4.763 4.340 -0.004 0.000 0.261 31 Q C -0.425 175.267 176.000 -0.513 0.000 0.960 31 Q CA -0.602 54.560 55.803 -1.068 0.000 0.882 31 Q CB 1.620 29.264 28.738 -1.823 0.000 1.275 31 Q HN 0.795 nan 8.270 nan 0.000 0.445 32 E N 2.197 122.185 120.200 -0.355 0.000 2.392 32 E HA 0.042 4.390 4.350 -0.004 0.000 0.259 32 E C -0.744 175.764 176.600 -0.154 0.000 1.108 32 E CA -0.213 56.110 56.400 -0.127 0.000 0.916 32 E CB 0.708 30.387 29.700 -0.034 0.000 0.989 32 E HN 0.297 nan 8.360 nan 0.000 0.432 33 K N 1.564 121.918 120.400 -0.077 0.000 2.183 33 K HA 0.244 4.562 4.320 -0.004 0.000 0.272 33 K C -0.002 176.565 176.600 -0.055 0.000 1.113 33 K CA 0.377 56.623 56.287 -0.068 0.000 0.949 33 K CB -0.353 32.127 32.500 -0.033 0.000 1.365 33 K HN 0.708 nan 8.250 nan 0.000 0.420 34 G N 2.924 111.684 108.800 -0.068 0.000 2.796 34 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.226 34 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.226 34 G C -0.617 174.263 174.900 -0.033 0.000 1.381 34 G CA -0.543 44.531 45.100 -0.042 0.000 0.867 34 G HN 0.442 nan 8.290 nan 0.000 0.552 39 P HA -0.098 nan 4.420 nan 0.000 0.231 39 P C 1.096 178.426 177.300 0.049 0.000 1.158 39 P CA 1.166 64.305 63.100 0.063 0.000 0.763 39 P CB 0.298 32.027 31.700 0.048 0.000 0.805 40 E N 0.543 120.783 120.200 0.067 0.000 2.371 40 E HA -0.039 4.309 4.350 -0.004 0.000 0.194 40 E C 0.394 177.018 176.600 0.040 0.000 1.012 40 E CA 0.124 56.548 56.400 0.040 0.000 0.860 40 E CB -0.222 29.494 29.700 0.026 0.000 0.811 40 E HN 0.299 nan 8.360 nan 0.000 0.502 41 K N 0.989 121.419 120.400 0.051 0.000 2.098 41 K HA 0.639 4.957 4.320 -0.004 0.000 0.258 41 K C -0.407 176.205 176.600 0.021 0.000 0.973 41 K CA -0.670 55.641 56.287 0.040 0.000 0.898 41 K CB 1.698 34.226 32.500 0.046 0.000 1.057 41 K HN -0.007 nan 8.250 nan 0.000 0.447 42 A N 1.678 124.513 122.820 0.024 0.000 2.304 42 A HA 0.478 4.796 4.320 -0.004 0.000 0.271 42 A C 0.483 178.048 177.584 -0.032 0.000 1.091 42 A CA -0.139 51.899 52.037 0.002 0.000 0.812 42 A CB 0.257 19.284 19.000 0.044 0.000 1.056 42 A HN 0.835 nan 8.150 nan 0.000 0.489 43 G N -0.197 108.540 108.800 -0.106 0.000 2.594 43 G HA2 0.445 4.403 3.960 -0.004 0.000 0.243 43 G HA3 0.445 4.403 3.960 -0.004 0.000 0.243 43 G C 0.094 174.873 174.900 -0.202 0.000 1.229 43 G CA -0.580 44.432 45.100 -0.146 0.000 0.843 43 G HN 0.713 nan 8.290 nan 0.000 0.578 44 L N -0.782 120.371 121.223 -0.116 0.000 2.475 44 L HA 0.371 4.709 4.340 -0.004 0.000 0.253 44 L C -0.264 176.511 176.870 -0.159 0.000 1.198 44 L CA -0.562 54.262 54.840 -0.026 0.000 0.814 44 L CB 0.837 42.942 42.059 0.076 0.000 1.134 44 L HN 0.529 nan 8.230 nan 0.000 0.478 45 W N -0.543 120.787 121.300 0.049 0.000 2.570 45 W HA 0.498 5.160 4.660 0.004 0.000 0.337 45 W C -0.155 176.424 176.519 0.101 0.000 1.067 45 W CA -0.123 57.228 57.345 0.009 0.000 1.229 45 W CB 1.121 30.586 29.460 0.008 0.000 1.355 45 W HN 0.491 nan 8.180 nan 0.000 0.555 46 H N -0.345 118.899 119.070 0.290 0.000 2.990 46 H HA 0.638 5.191 4.556 -0.004 0.000 0.343 46 H C -0.480 174.957 175.328 0.181 0.000 1.270 46 H CA -1.568 54.607 56.048 0.212 0.000 1.118 46 H CB 0.468 30.312 29.762 0.136 0.000 1.861 46 H HN 0.444 nan 8.280 nan 0.000 0.544 47 I N -1.701 119.079 120.570 0.349 0.000 2.823 47 I HA 0.445 4.612 4.170 -0.004 0.000 0.290 47 I C -2.409 173.869 176.117 0.269 0.000 1.091 47 I CA -2.388 59.040 61.300 0.214 0.000 1.365 47 I CB 0.594 38.691 38.000 0.162 0.000 1.427 47 I HN 0.313 nan 8.210 nan 0.000 0.583 48 P HA 0.123 nan 4.420 nan 0.000 0.266 48 P C -0.682 176.695 177.300 0.129 0.000 1.215 48 P CA 0.316 63.483 63.100 0.111 0.000 0.763 48 P CB 0.787 32.503 31.700 0.026 0.000 0.806 49 S N 2.210 117.995 115.700 0.141 0.000 2.643 49 S HA 0.868 5.336 4.470 -0.004 0.000 0.270 49 S C -1.060 173.575 174.600 0.058 0.000 1.166 49 S CA -0.167 58.089 58.200 0.094 0.000 0.815 49 S CB 1.309 64.565 63.200 0.094 0.000 1.139 49 S HN 0.531 nan 8.310 nan 0.000 0.472 50 G N 0.259 109.083 108.800 0.040 0.000 2.495 50 G HA2 0.674 4.632 3.960 -0.004 0.000 0.294 50 G HA3 0.674 4.632 3.960 -0.004 0.000 0.294 50 G C -0.886 174.028 174.900 0.023 0.000 1.397 50 G CA -0.020 45.093 45.100 0.021 0.000 0.790 50 G HN 1.215 nan 8.290 nan 0.000 0.486 51 A N -0.669 122.160 122.820 0.014 0.000 2.425 51 A HA 0.597 4.914 4.320 -0.004 0.000 0.249 51 A C 0.207 177.796 177.584 0.008 0.000 1.084 51 A CA -0.144 51.904 52.037 0.018 0.000 0.781 51 A CB 0.621 19.628 19.000 0.012 0.000 1.019 51 A HN 1.314 nan 8.150 nan 0.000 0.490 52 V N 3.650 123.571 119.914 0.011 0.000 2.407 52 V HA 0.197 4.315 4.120 -0.004 0.000 0.278 52 V C 0.152 176.243 176.094 -0.005 0.000 1.037 52 V CA -0.714 61.580 62.300 -0.011 0.000 0.900 52 V CB 1.220 33.026 31.823 -0.029 0.000 0.983 52 V HN 0.929 nan 8.190 nan 0.000 0.459 53 E N 2.370 122.561 120.200 -0.014 0.000 2.392 53 E HA 0.065 4.412 4.350 -0.004 0.000 0.264 53 E C -0.322 176.276 176.600 -0.004 0.000 1.024 53 E CA -0.247 56.148 56.400 -0.008 0.000 0.903 53 E CB 0.646 30.338 29.700 -0.014 0.000 0.963 53 E HN 0.731 nan 8.360 nan 0.000 0.432 54 D N 0.120 120.522 120.400 0.004 0.000 2.472 54 D HA 0.167 4.805 4.640 -0.004 0.000 0.248 54 D C 1.092 177.394 176.300 0.004 0.000 1.174 54 D CA 1.713 55.719 54.000 0.010 0.000 0.883 54 D CB 0.132 40.941 40.800 0.014 0.000 1.149 54 D HN 0.579 nan 8.370 nan 0.000 0.488 55 G N 2.959 111.763 108.800 0.006 0.000 2.217 55 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.246 55 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.246 55 G C 0.255 175.150 174.900 -0.009 0.000 0.990 55 G CA 0.418 45.519 45.100 0.001 0.000 0.627 55 G HN 0.721 nan 8.290 nan 0.000 0.522 56 E N 0.534 120.725 120.200 -0.016 0.000 2.280 56 E HA 0.509 4.857 4.350 -0.004 0.000 0.264 56 E C 0.108 176.684 176.600 -0.039 0.000 1.064 56 E CA -0.944 55.438 56.400 -0.029 0.000 0.900 56 E CB 0.755 30.434 29.700 -0.035 0.000 1.123 56 E HN 0.112 nan 8.360 nan 0.000 0.418 57 N N 2.191 120.861 118.700 -0.050 0.000 2.452 57 N HA 0.025 4.763 4.740 -0.004 0.000 0.266 57 N C -1.760 173.692 175.510 -0.097 0.000 1.175 57 N CA -1.370 51.644 53.050 -0.060 0.000 0.945 57 N CB 0.997 39.445 38.487 -0.065 0.000 1.063 57 N HN 0.343 nan 8.380 nan 0.000 0.472 58 P HA -0.137 nan 4.420 nan 0.000 0.218 58 P C 1.158 178.308 177.300 -0.251 0.000 1.148 58 P CA 1.107 64.135 63.100 -0.121 0.000 0.822 58 P CB 0.283 31.864 31.700 -0.198 0.000 0.784 59 Q N -0.322 119.237 119.800 -0.401 0.000 2.079 59 Q HA -0.166 4.172 4.340 -0.004 0.000 0.200 59 Q C 1.447 177.079 176.000 -0.614 0.000 0.974 59 Q CA 1.404 56.597 55.803 -1.016 0.000 0.840 59 Q CB -0.321 28.001 28.738 -0.693 0.000 0.898 59 Q HN 0.176 nan 8.270 nan 0.000 0.430 60 D N 0.114 120.316 120.400 -0.330 0.000 2.144 60 D HA -0.110 4.528 4.640 -0.004 0.000 0.200 60 D C 1.668 177.852 176.300 -0.193 0.000 0.978 60 D CA 1.156 55.021 54.000 -0.225 0.000 0.833 60 D CB -0.092 40.623 40.800 -0.143 0.000 0.961 60 D HN 0.374 nan 8.370 nan 0.000 0.470 61 A N 1.286 123.999 122.820 -0.179 0.000 1.933 61 A HA -0.041 4.277 4.320 -0.004 0.000 0.218 61 A C 2.349 179.863 177.584 -0.116 0.000 1.175 61 A CA 1.973 53.939 52.037 -0.118 0.000 0.628 61 A CB -0.589 18.359 19.000 -0.086 0.000 0.814 61 A HN 0.228 nan 8.150 nan 0.000 0.444 62 A N -0.499 122.211 122.820 -0.184 0.000 1.908 62 A HA -0.031 4.287 4.320 -0.004 0.000 0.218 62 A C 2.236 179.752 177.584 -0.115 0.000 1.181 62 A CA 1.876 53.839 52.037 -0.124 0.000 0.627 62 A CB -0.920 17.950 19.000 -0.216 0.000 0.818 62 A HN 0.386 nan 8.150 nan 0.000 0.445 63 V N -0.000 119.810 119.914 -0.173 0.000 2.295 63 V HA -0.247 3.871 4.120 -0.004 0.000 0.246 63 V C 2.669 178.716 176.094 -0.077 0.000 1.049 63 V CA 2.289 64.516 62.300 -0.121 0.000 1.024 63 V CB -0.792 30.948 31.823 -0.139 0.000 0.648 63 V HN 0.683 nan 8.190 nan 0.000 0.447 64 R N -0.000 120.452 120.500 -0.079 0.000 2.070 64 R HA -0.167 4.171 4.340 -0.004 0.000 0.233 64 R C 2.324 178.600 176.300 -0.040 0.000 1.137 64 R CA 1.707 57.773 56.100 -0.056 0.000 0.945 64 R CB -0.214 30.053 30.300 -0.055 0.000 0.845 64 R HN 0.473 nan 8.270 nan 0.000 0.430 65 E N 0.443 120.623 120.200 -0.034 0.000 2.110 65 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 65 E C 1.861 178.457 176.600 -0.006 0.000 0.988 65 E CA 1.229 57.621 56.400 -0.014 0.000 0.804 65 E CB -0.255 29.446 29.700 0.000 0.000 0.745 65 E HN 0.482 nan 8.360 nan 0.000 0.458 66 A N 0.913 123.728 122.820 -0.010 0.000 1.902 66 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 66 A C 2.561 180.132 177.584 -0.022 0.000 1.181 66 A CA 1.512 53.545 52.037 -0.007 0.000 0.623 66 A CB -1.090 17.905 19.000 -0.008 0.000 0.818 66 A HN 0.429 nan 8.150 nan 0.000 0.443 67 C N 0.083 119.367 119.300 -0.028 0.000 2.440 67 C HA -0.077 4.381 4.460 -0.004 0.000 0.278 67 C C 2.538 177.504 174.990 -0.039 0.000 1.295 67 C CA 1.394 60.393 59.018 -0.032 0.000 1.738 67 C CB -1.379 26.342 27.740 -0.032 0.000 1.987 67 C HN 0.693 nan 8.230 nan 0.000 0.492 68 E N 0.281 120.460 120.200 -0.035 0.000 2.110 68 E HA -0.204 4.144 4.350 -0.004 0.000 0.193 68 E C 2.070 178.642 176.600 -0.048 0.000 0.988 68 E CA 1.501 57.878 56.400 -0.038 0.000 0.804 68 E CB -0.214 29.470 29.700 -0.027 0.000 0.745 68 E HN 0.750 nan 8.360 nan 0.000 0.458 69 E N -0.243 119.935 120.200 -0.036 0.000 2.190 69 E HA -0.063 4.284 4.350 -0.004 0.000 0.191 69 E C 1.991 178.543 176.600 -0.080 0.000 0.978 69 E CA 1.469 57.843 56.400 -0.042 0.000 0.839 69 E CB 0.233 29.936 29.700 0.004 0.000 0.787 69 E HN 0.274 nan 8.360 nan 0.000 0.473 70 T N -3.697 110.813 114.554 -0.074 0.000 2.985 70 T HA 0.298 4.646 4.350 -0.004 0.000 0.254 70 T C 1.552 176.203 174.700 -0.082 0.000 1.021 70 T CA 0.475 62.521 62.100 -0.090 0.000 0.957 70 T CB 0.905 69.718 68.868 -0.092 0.000 1.047 70 T HN 0.230 nan 8.240 nan 0.000 0.511 71 G N 1.522 110.280 108.800 -0.071 0.000 2.184 71 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.264 71 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.264 71 G C -0.101 174.782 174.900 -0.027 0.000 0.975 71 G CA 0.357 45.423 45.100 -0.057 0.000 0.642 71 G HN 0.645 nan 8.290 nan 0.000 0.536 72 L N 0.829 122.040 121.223 -0.020 0.000 2.309 72 L HA 0.589 4.927 4.340 -0.004 0.000 0.282 72 L C 0.542 177.413 176.870 0.002 0.000 1.036 72 L CA -1.234 53.610 54.840 0.007 0.000 0.806 72 L CB 1.142 43.219 42.059 0.029 0.000 1.220 72 L HN -0.051 nan 8.230 nan 0.000 0.429 73 R N 2.883 123.388 120.500 0.008 0.000 2.234 73 R HA 0.408 4.746 4.340 -0.004 0.000 0.324 73 R C -0.472 175.833 176.300 0.009 0.000 1.054 73 R CA -0.348 55.751 56.100 -0.001 0.000 0.912 73 R CB 1.149 31.448 30.300 -0.002 0.000 1.030 73 R HN 0.498 nan 8.270 nan 0.000 0.455 74 V N 0.673 120.586 119.914 -0.002 0.000 2.919 74 V HA 0.716 4.834 4.120 -0.004 0.000 0.316 74 V C -0.303 175.784 176.094 -0.012 0.000 1.077 74 V CA -1.303 61.001 62.300 0.007 0.000 0.977 74 V CB 2.486 34.316 31.823 0.012 0.000 1.039 74 V HN 0.641 nan 8.190 nan 0.000 0.441 75 R N 3.044 123.546 120.500 0.002 0.000 2.409 75 R HA 0.555 4.893 4.340 -0.004 0.000 0.313 75 R C -2.837 173.463 176.300 -0.000 0.000 0.953 75 R CA -1.706 54.388 56.100 -0.010 0.000 0.849 75 R CB 1.867 32.171 30.300 0.007 0.000 1.171 75 R HN 0.656 nan 8.270 nan 0.000 0.458 76 P HA 0.010 nan 4.420 nan 0.000 0.276 76 P C -0.019 177.322 177.300 0.069 0.000 1.235 76 P CA -0.093 63.001 63.100 -0.010 0.000 0.772 76 P CB 1.552 33.111 31.700 -0.235 0.000 0.871 77 V N 2.934 122.933 119.914 0.142 0.000 3.212 77 V HA 0.202 4.320 4.120 -0.004 0.000 0.244 77 V C 0.934 177.139 176.094 0.185 0.000 1.151 77 V CA 1.103 63.483 62.300 0.134 0.000 1.119 77 V CB -0.376 31.513 31.823 0.110 0.000 0.838 77 V HN 0.628 nan 8.190 nan 0.000 0.470 78 K N -0.277 120.285 120.400 0.270 0.000 2.589 78 K HA 0.275 4.592 4.320 -0.004 0.000 0.265 78 K C -1.790 174.991 176.600 0.300 0.000 0.935 78 K CA -0.697 55.755 56.287 0.275 0.000 0.850 78 K CB 1.931 34.527 32.500 0.161 0.000 1.372 78 K HN -0.038 nan 8.250 nan 0.000 0.420 79 F N 5.093 125.075 119.950 0.052 0.000 2.495 79 F HA 0.213 4.739 4.527 -0.001 0.000 0.365 79 F C 0.314 175.958 175.800 -0.260 0.000 1.090 79 F CA 0.090 57.852 58.000 -0.398 0.000 1.235 79 F CB 0.553 39.333 39.000 -0.367 0.000 1.119 79 F HN 0.533 nan 8.300 nan 0.000 0.562 80 L N 4.172 124.770 121.223 -1.041 0.000 2.362 80 L HA 0.472 4.809 4.340 -0.004 0.000 0.204 80 L C 1.003 177.428 176.870 -0.741 0.000 1.060 80 L CA 0.444 54.901 54.840 -0.638 0.000 0.827 80 L CB -0.240 41.534 42.059 -0.476 0.000 1.027 80 L HN 0.826 nan 8.230 nan 0.000 0.474 81 G N -0.644 107.235 108.800 -1.534 0.000 2.316 81 G HA2 0.556 4.514 3.960 -0.004 0.000 0.296 81 G HA3 0.556 4.514 3.960 -0.004 0.000 0.296 81 G C -2.208 172.333 174.900 -0.598 0.000 1.399 81 G CA 0.035 44.694 45.100 -0.734 0.000 0.833 81 G HN 0.119 nan 8.290 nan 0.000 0.565 82 A N -0.525 122.295 122.820 -0.001 0.000 2.475 82 A HA 0.999 5.316 4.320 -0.004 0.000 0.301 82 A C -1.053 176.613 177.584 0.136 0.000 1.059 82 A CA -0.595 51.410 52.037 -0.053 0.000 0.710 82 A CB 1.408 20.320 19.000 -0.147 0.000 1.288 82 A HN 2.162 nan 8.150 nan 0.000 0.408 83 Y N -0.488 119.774 120.300 -0.063 0.000 2.588 83 Y HA 0.811 5.360 4.550 -0.001 0.000 0.343 83 Y C -1.417 174.444 175.900 -0.065 0.000 1.065 83 Y CA -1.550 56.534 58.100 -0.026 0.000 1.038 83 Y CB 1.242 39.716 38.460 0.024 0.000 1.297 83 Y HN 0.604 nan 8.280 nan 0.000 0.467 84 L N 2.176 123.433 121.223 0.056 0.000 2.317 84 L HA 0.939 5.277 4.340 -0.004 0.000 0.281 84 L C -0.044 176.810 176.870 -0.027 0.000 1.024 84 L CA -0.162 54.651 54.840 -0.046 0.000 0.810 84 L CB 1.607 43.649 42.059 -0.028 0.000 1.240 84 L HN 1.014 nan 8.230 nan 0.000 0.427 85 G N 3.552 112.272 108.800 -0.133 0.000 2.533 85 G HA2 0.655 4.613 3.960 -0.004 0.000 0.304 85 G HA3 0.655 4.613 3.960 -0.004 0.000 0.304 85 G C -1.686 173.047 174.900 -0.278 0.000 1.263 85 G CA -0.756 44.233 45.100 -0.186 0.000 0.964 85 G HN 0.612 nan 8.290 nan 0.000 0.479 86 R N 0.759 121.094 120.500 -0.276 0.000 2.532 86 R HA 0.525 4.862 4.340 -0.004 0.000 0.297 86 R C -1.106 175.044 176.300 -0.251 0.000 0.984 86 R CA -0.641 55.322 56.100 -0.227 0.000 0.884 86 R CB 1.136 31.388 30.300 -0.080 0.000 1.182 86 R HN 0.328 nan 8.270 nan 0.000 0.442 87 F N 4.476 124.429 119.950 0.006 0.000 2.403 87 F HA 0.311 4.836 4.527 -0.003 0.000 0.320 87 F C -1.072 174.732 175.800 0.006 0.000 1.176 87 F CA -1.954 56.049 58.000 0.005 0.000 1.206 87 F CB 0.430 39.430 39.000 0.000 0.000 1.235 87 F HN 0.526 nan 8.300 nan 0.000 0.565 88 P HA -0.210 nan 4.420 nan 0.000 0.217 88 P C 0.713 178.069 177.300 0.094 0.000 1.151 88 P CA 1.744 64.914 63.100 0.117 0.000 0.849 88 P CB -0.042 31.716 31.700 0.095 0.000 0.787 89 D N -2.404 118.062 120.400 0.109 0.000 2.363 89 D HA 0.065 4.703 4.640 -0.004 0.000 0.226 89 D C 1.447 177.791 176.300 0.074 0.000 1.020 89 D CA 0.857 54.900 54.000 0.072 0.000 0.892 89 D CB -0.837 39.993 40.800 0.050 0.000 0.900 89 D HN 0.273 nan 8.370 nan 0.000 0.531 90 G N -0.762 108.094 108.800 0.093 0.000 2.213 90 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.226 90 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.226 90 G C 0.183 175.132 174.900 0.082 0.000 0.992 90 G CA -0.006 45.134 45.100 0.067 0.000 0.632 90 G HN 0.367 nan 8.290 nan 0.000 0.511 91 V N 2.412 122.414 119.914 0.147 0.000 2.585 91 V HA 0.367 4.484 4.120 -0.004 0.000 0.296 91 V C 1.118 177.310 176.094 0.163 0.000 1.035 91 V CA 0.276 62.684 62.300 0.180 0.000 1.084 91 V CB 1.221 33.199 31.823 0.258 0.000 0.953 91 V HN 0.348 nan 8.190 nan 0.000 0.483 92 L N 6.148 127.417 121.223 0.078 0.000 2.325 92 L HA 0.616 4.954 4.340 -0.004 0.000 0.279 92 L C -0.224 176.657 176.870 0.017 0.000 1.054 92 L CA -0.241 54.597 54.840 -0.003 0.000 0.804 92 L CB 1.551 43.597 42.059 -0.022 0.000 1.200 92 L HN 0.566 nan 8.230 nan 0.000 0.436 93 I N 3.576 124.100 120.570 -0.077 0.000 2.499 93 I HA 0.340 4.507 4.170 -0.004 0.000 0.288 93 I C -1.449 174.601 176.117 -0.112 0.000 1.048 93 I CA -0.818 60.459 61.300 -0.038 0.000 1.062 93 I CB 2.007 39.997 38.000 -0.017 0.000 1.238 93 I HN 0.401 nan 8.210 nan 0.000 0.426 94 L N 8.316 129.500 121.223 -0.065 0.000 2.262 94 L HA 0.537 4.875 4.340 -0.004 0.000 0.288 94 L C -0.592 176.172 176.870 -0.176 0.000 1.035 94 L CA -0.029 54.717 54.840 -0.156 0.000 0.820 94 L CB 0.788 42.791 42.059 -0.092 0.000 1.204 94 L HN 0.548 nan 8.230 nan 0.000 0.424 95 R N 4.643 124.891 120.500 -0.420 0.000 2.312 95 R HA 0.456 4.794 4.340 -0.004 0.000 0.311 95 R C -0.842 175.226 176.300 -0.387 0.000 1.004 95 R CA -0.547 55.328 56.100 -0.374 0.000 0.902 95 R CB 0.934 30.807 30.300 -0.712 0.000 1.073 95 R HN 0.646 nan 8.270 nan 0.000 0.457 96 H N 1.425 120.414 119.070 -0.134 0.000 2.495 96 H HA 0.397 4.951 4.556 -0.004 0.000 0.348 96 H C -0.738 174.446 175.328 -0.239 0.000 1.113 96 H CA -0.939 55.016 56.048 -0.154 0.000 1.195 96 H CB 2.214 32.020 29.762 0.074 0.000 1.521 96 H HN 0.165 nan 8.280 nan 0.000 0.509 97 V N 3.461 123.037 119.914 -0.565 0.000 2.588 97 V HA 0.198 4.315 4.120 -0.004 0.000 0.304 97 V C -0.654 175.004 176.094 -0.726 0.000 1.042 97 V CA -0.836 61.139 62.300 -0.541 0.000 0.877 97 V CB 2.345 33.627 31.823 -0.902 0.000 0.996 97 V HN 0.707 nan 8.190 nan 0.000 0.425 98 W N 3.774 124.930 121.300 -0.241 0.000 2.706 98 W HA 0.594 5.252 4.660 -0.004 0.000 0.346 98 W C -0.603 175.857 176.519 -0.098 0.000 1.071 98 W CA -0.893 56.367 57.345 -0.141 0.000 1.206 98 W CB 2.263 31.720 29.460 -0.005 0.000 1.413 98 W HN 0.427 nan 8.180 nan 0.000 0.542 99 L N 2.701 124.026 121.223 0.170 0.000 2.349 99 L HA 0.638 4.976 4.340 -0.004 0.000 0.275 99 L C -0.264 176.709 176.870 0.170 0.000 1.115 99 L CA 0.251 55.170 54.840 0.132 0.000 0.820 99 L CB 0.498 42.625 42.059 0.114 0.000 1.135 99 L HN 0.369 nan 8.230 nan 0.000 0.445 100 A N 4.347 127.246 122.820 0.131 0.000 2.527 100 A HA 0.805 5.123 4.320 -0.004 0.000 0.293 100 A C -1.127 176.519 177.584 0.102 0.000 1.117 100 A CA -0.681 51.421 52.037 0.109 0.000 0.723 100 A CB 1.175 20.227 19.000 0.086 0.000 1.313 100 A HN 0.734 nan 8.150 nan 0.000 0.411 101 E N 1.411 121.662 120.200 0.085 0.000 2.222 101 E HA 0.485 4.833 4.350 -0.004 0.000 0.267 101 E C -2.730 173.915 176.600 0.076 0.000 0.884 101 E CA -1.925 54.527 56.400 0.087 0.000 0.764 101 E CB 2.692 32.435 29.700 0.073 0.000 1.169 101 E HN 0.485 nan 8.360 nan 0.000 0.413 102 P HA 0.090 nan 4.420 nan 0.000 0.284 102 P C -0.737 176.597 177.300 0.058 0.000 1.253 102 P CA -0.321 62.832 63.100 0.088 0.000 0.800 102 P CB 0.981 32.767 31.700 0.143 0.000 0.961 103 E N 3.597 123.823 120.200 0.043 0.000 2.398 103 E HA 0.129 4.477 4.350 -0.004 0.000 0.263 103 E C -1.675 174.943 176.600 0.030 0.000 1.046 103 E CA -1.437 54.980 56.400 0.029 0.000 0.908 103 E CB -0.237 29.475 29.700 0.019 0.000 0.963 103 E HN 0.445 nan 8.360 nan 0.000 0.431 104 P HA -0.015 nan 4.420 nan 0.000 0.272 104 P C 0.334 177.643 177.300 0.016 0.000 1.230 104 P CA 0.088 63.198 63.100 0.017 0.000 0.788 104 P CB 0.506 32.213 31.700 0.012 0.000 0.949 105 G N 0.400 109.207 108.800 0.013 0.000 2.246 105 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.273 105 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.273 105 G C -0.115 174.797 174.900 0.020 0.000 1.055 105 G CA -0.054 45.054 45.100 0.014 0.000 0.851 105 G HN 0.671 nan 8.290 nan 0.000 0.500 106 Q N -0.561 119.257 119.800 0.030 0.000 2.301 106 Q HA 0.650 4.988 4.340 -0.004 0.000 0.267 106 Q C -0.428 175.604 176.000 0.054 0.000 1.035 106 Q CA -0.536 55.291 55.803 0.040 0.000 0.856 106 Q CB 1.881 30.649 28.738 0.050 0.000 1.337 106 Q HN 0.200 nan 8.270 nan 0.000 0.450 107 T N 1.793 116.378 114.554 0.051 0.000 2.797 107 T HA 0.284 4.632 4.350 -0.004 0.000 0.279 107 T C -0.709 174.032 174.700 0.069 0.000 0.991 107 T CA -0.634 61.503 62.100 0.062 0.000 0.979 107 T CB 0.711 69.606 68.868 0.045 0.000 0.943 107 T HN 0.305 nan 8.240 nan 0.000 0.444 108 L N 3.654 124.938 121.223 0.102 0.000 2.513 108 L HA 0.487 4.824 4.340 -0.004 0.000 0.272 108 L C 0.078 176.970 176.870 0.036 0.000 1.187 108 L CA 0.335 55.224 54.840 0.081 0.000 0.895 108 L CB -0.239 41.896 42.059 0.125 0.000 1.147 108 L HN 0.797 nan 8.230 nan 0.000 0.483 109 A N 6.806 129.615 122.820 -0.018 0.000 3.127 109 A HA 0.618 4.936 4.320 -0.004 0.000 0.319 109 A C -2.538 174.933 177.584 -0.187 0.000 1.104 109 A CA -1.093 50.902 52.037 -0.071 0.000 0.802 109 A CB -0.179 18.789 19.000 -0.054 0.000 1.193 109 A HN 0.610 nan 8.150 nan 0.000 0.479 110 P HA 0.275 nan 4.420 nan 0.000 0.268 110 P C 0.070 176.933 177.300 -0.728 0.000 1.208 110 P CA 0.202 63.070 63.100 -0.387 0.000 0.777 110 P CB 0.797 32.347 31.700 -0.251 0.000 0.875 111 A N 3.162 125.698 122.820 -0.473 0.000 2.294 111 A HA 0.438 4.756 4.320 -0.004 0.000 0.316 111 A C -0.655 176.737 177.584 -0.321 0.000 1.359 111 A CA -0.440 51.354 52.037 -0.405 0.000 0.956 111 A CB -0.838 18.052 19.000 -0.183 0.000 1.155 111 A HN 0.316 nan 8.150 nan 0.000 0.544 112 F N 2.569 122.511 119.950 -0.014 0.000 2.471 112 F HA 0.443 4.968 4.527 -0.005 0.000 0.365 112 F C 1.340 177.129 175.800 -0.017 0.000 1.095 112 F CA 0.181 58.169 58.000 -0.020 0.000 1.174 112 F CB 0.585 39.575 39.000 -0.017 0.000 1.105 112 F HN 0.621 nan 8.300 nan 0.000 0.535 113 T N -1.900 112.740 114.554 0.142 0.000 2.669 113 T HA 0.351 4.699 4.350 -0.004 0.000 0.283 113 T C 0.309 175.041 174.700 0.054 0.000 1.019 113 T CA -0.769 61.375 62.100 0.073 0.000 1.039 113 T CB 1.170 70.059 68.868 0.036 0.000 1.374 113 T HN 0.265 nan 8.240 nan 0.000 0.523 114 D N 0.119 120.537 120.400 0.030 0.000 2.371 114 D HA 0.059 4.697 4.640 -0.004 0.000 0.221 114 D C 1.416 177.722 176.300 0.011 0.000 0.986 114 D CA 0.545 54.555 54.000 0.016 0.000 0.899 114 D CB 0.205 41.009 40.800 0.007 0.000 0.902 114 D HN 0.454 nan 8.370 nan 0.000 0.530 115 E N -0.435 119.777 120.200 0.019 0.000 2.434 115 E HA 0.226 4.574 4.350 -0.004 0.000 0.207 115 E C 0.371 176.988 176.600 0.029 0.000 0.929 115 E CA 0.085 56.496 56.400 0.020 0.000 1.001 115 E CB 1.430 31.143 29.700 0.022 0.000 1.016 115 E HN 0.289 nan 8.360 nan 0.000 0.502 116 I N 0.941 121.533 120.570 0.036 0.000 2.389 116 I HA 0.266 4.434 4.170 -0.004 0.000 0.288 116 I C 0.869 177.025 176.117 0.065 0.000 0.999 116 I CA -0.460 60.858 61.300 0.030 0.000 1.129 116 I CB 1.953 39.972 38.000 0.032 0.000 1.288 116 I HN -0.128 nan 8.210 nan 0.000 0.444 117 A N 5.676 128.489 122.820 -0.011 0.000 1.903 117 A HA 0.100 4.418 4.320 -0.004 0.000 0.213 117 A C 0.647 178.313 177.584 0.137 0.000 1.185 117 A CA 1.119 53.154 52.037 -0.004 0.000 0.628 117 A CB 0.100 19.022 19.000 -0.129 0.000 0.830 117 A HN 0.852 nan 8.150 nan 0.000 0.446 118 E N -3.563 116.688 120.200 0.086 0.000 2.310 118 E HA 0.581 4.929 4.350 -0.004 0.000 0.264 118 E C -1.076 175.560 176.600 0.060 0.000 1.309 118 E CA -0.576 55.961 56.400 0.228 0.000 0.900 118 E CB 0.273 30.123 29.700 0.250 0.000 1.496 118 E HN 0.807 nan 8.360 nan 0.000 0.433 119 A N 0.200 123.097 122.820 0.129 0.000 2.572 119 A HA 0.884 5.202 4.320 -0.004 0.000 0.295 119 A C -1.046 176.622 177.584 0.141 0.000 1.072 119 A CA 0.065 52.170 52.037 0.113 0.000 0.691 119 A CB 1.895 20.883 19.000 -0.021 0.000 1.291 119 A HN 1.262 nan 8.150 nan 0.000 0.404 120 S N -0.593 115.164 115.700 0.095 0.000 2.627 120 S HA 0.681 5.149 4.470 -0.004 0.000 0.268 120 S C -1.268 173.229 174.600 -0.171 0.000 1.130 120 S CA -0.755 57.444 58.200 -0.001 0.000 0.819 120 S CB 0.252 63.529 63.200 0.128 0.000 1.100 120 S HN 0.739 nan 8.310 nan 0.000 0.465 121 F N 0.998 120.944 119.950 -0.007 0.000 2.410 121 F HA 0.634 5.157 4.527 -0.007 0.000 0.348 121 F C 0.147 175.894 175.800 -0.088 0.000 1.106 121 F CA -0.313 57.656 58.000 -0.052 0.000 1.163 121 F CB 1.463 40.440 39.000 -0.038 0.000 1.129 121 F HN 0.436 nan 8.300 nan 0.000 0.516 122 V N 2.971 122.917 119.914 0.053 0.000 2.540 122 V HA 0.373 4.491 4.120 -0.004 0.000 0.302 122 V C -0.217 175.909 176.094 0.053 0.000 1.035 122 V CA -1.069 61.221 62.300 -0.017 0.000 0.873 122 V CB 1.858 33.603 31.823 -0.130 0.000 0.992 122 V HN 0.846 nan 8.190 nan 0.000 0.428 123 S N 4.593 120.326 115.700 0.055 0.000 2.600 123 S HA 0.226 4.693 4.470 -0.004 0.000 0.265 123 S C 1.187 175.880 174.600 0.155 0.000 1.325 123 S CA 0.056 58.299 58.200 0.071 0.000 1.002 123 S CB 0.847 64.069 63.200 0.036 0.000 0.921 123 S HN 0.762 nan 8.310 nan 0.000 0.554 124 R N 0.676 121.258 120.500 0.136 0.000 2.083 124 R HA -0.148 4.190 4.340 -0.004 0.000 0.237 124 R C 1.853 178.248 176.300 0.157 0.000 1.137 124 R CA 2.071 58.262 56.100 0.151 0.000 0.951 124 R CB -0.530 29.754 30.300 -0.026 0.000 0.851 124 R HN 0.825 nan 8.270 nan 0.000 0.434 125 E N 0.507 120.760 120.200 0.088 0.000 2.077 125 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 125 E C 1.650 178.299 176.600 0.081 0.000 0.989 125 E CA 1.570 58.012 56.400 0.070 0.000 0.800 125 E CB -0.115 29.608 29.700 0.038 0.000 0.746 125 E HN 0.388 nan 8.360 nan 0.000 0.452 126 D N -0.531 119.915 120.400 0.078 0.000 2.224 126 D HA -0.103 4.534 4.640 -0.004 0.000 0.205 126 D C 1.622 177.950 176.300 0.047 0.000 0.965 126 D CA 0.452 54.474 54.000 0.036 0.000 0.852 126 D CB -0.166 40.633 40.800 -0.002 0.000 0.947 126 D HN 0.136 nan 8.370 nan 0.000 0.494 127 F N 1.972 121.935 119.950 0.022 0.000 2.146 127 F HA -0.118 4.399 4.527 -0.018 0.000 0.298 127 F C 2.222 178.086 175.800 0.107 0.000 1.096 127 F CA 1.390 59.427 58.000 0.062 0.000 1.275 127 F CB -0.110 39.018 39.000 0.213 0.000 1.008 127 F HN -0.081 nan 8.300 nan 0.000 0.480 128 A N 0.056 122.996 122.820 0.200 0.000 1.940 128 A HA -0.212 4.106 4.320 -0.004 0.000 0.219 128 A C 2.177 179.781 177.584 0.033 0.000 1.176 128 A CA 1.722 53.833 52.037 0.123 0.000 0.631 128 A CB -0.688 18.385 19.000 0.121 0.000 0.814 128 A HN 0.529 nan 8.150 nan 0.000 0.446 129 Q N -0.437 119.362 119.800 -0.002 0.000 2.049 129 Q HA -0.041 4.297 4.340 -0.004 0.000 0.198 129 Q C 2.247 178.204 176.000 -0.072 0.000 0.971 129 Q CA 1.160 56.949 55.803 -0.023 0.000 0.833 129 Q CB -0.405 28.322 28.738 -0.019 0.000 0.896 129 Q HN 0.719 nan 8.270 nan 0.000 0.434 130 L N -0.325 120.812 121.223 -0.143 0.000 2.042 130 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 130 L C 2.456 179.211 176.870 -0.192 0.000 1.076 130 L CA 1.420 56.149 54.840 -0.185 0.000 0.749 130 L CB -0.605 41.273 42.059 -0.303 0.000 0.893 130 L HN 0.201 nan 8.230 nan 0.000 0.432 131 Y N 0.640 120.696 120.300 -0.407 0.000 2.114 131 Y HA -0.268 4.280 4.550 -0.004 0.000 0.284 131 Y C 2.512 178.333 175.900 -0.132 0.000 1.143 131 Y CA 1.390 59.304 58.100 -0.310 0.000 1.135 131 Y CB -0.348 37.902 38.460 -0.350 0.000 0.980 131 Y HN 0.097 nan 8.280 nan 0.000 0.499 132 A N 0.192 122.972 122.820 -0.067 0.000 2.019 132 A HA -0.059 4.258 4.320 -0.004 0.000 0.219 132 A C 2.181 179.687 177.584 -0.130 0.000 1.164 132 A CA 1.595 53.578 52.037 -0.091 0.000 0.644 132 A CB -1.305 17.698 19.000 0.005 0.000 0.805 132 A HN 0.566 nan 8.150 nan 0.000 0.449 133 A N -1.555 121.199 122.820 -0.111 0.000 2.238 133 A HA 0.424 4.742 4.320 -0.004 0.000 0.208 133 A C 1.644 179.173 177.584 -0.091 0.000 1.177 133 A CA 1.034 53.024 52.037 -0.079 0.000 0.804 133 A CB -1.047 17.927 19.000 -0.044 0.000 0.823 133 A HN 1.877 nan 8.150 nan 0.000 0.482 134 G N -0.754 107.947 108.800 -0.165 0.000 2.198 134 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.257 134 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.257 134 G C 0.421 175.287 174.900 -0.055 0.000 1.042 134 G CA 0.482 45.495 45.100 -0.146 0.000 0.791 134 G HN 0.436 nan 8.290 nan 0.000 0.502 135 Q N -0.806 118.975 119.800 -0.031 0.000 2.282 135 Q HA 0.276 4.613 4.340 -0.004 0.000 0.206 135 Q C 1.039 177.141 176.000 0.171 0.000 0.878 135 Q CA 0.210 56.068 55.803 0.093 0.000 0.944 135 Q CB 0.762 29.584 28.738 0.140 0.000 1.100 135 Q HN 0.610 nan 8.270 nan 0.000 0.509 136 I N 1.619 122.244 120.570 0.091 0.000 2.307 136 I HA 0.171 4.339 4.170 -0.004 0.000 0.289 136 I C 1.490 177.719 176.117 0.186 0.000 1.021 136 I CA -0.266 61.147 61.300 0.189 0.000 1.224 136 I CB 1.517 39.645 38.000 0.213 0.000 1.376 136 I HN -0.021 nan 8.210 nan 0.000 0.470 137 R N 6.537 127.165 120.500 0.213 0.000 2.112 137 R HA -0.050 4.287 4.340 -0.004 0.000 0.242 137 R C 0.331 176.719 176.300 0.147 0.000 1.137 137 R CA 2.001 58.201 56.100 0.167 0.000 0.944 137 R CB -0.003 30.408 30.300 0.185 0.000 0.857 137 R HN 0.579 nan 8.270 nan 0.000 0.435 138 M N 0.730 120.429 119.600 0.164 0.000 2.167 138 M HA 0.177 4.655 4.480 -0.004 0.000 0.333 138 M C -0.085 176.270 176.300 0.093 0.000 1.030 138 M CA -0.795 54.543 55.300 0.062 0.000 0.963 138 M CB 1.725 34.359 32.600 0.058 0.000 1.589 138 M HN 0.209 nan 8.290 nan 0.000 0.431 139 Y N 0.847 121.243 120.300 0.159 0.000 2.384 139 Y HA -0.168 4.379 4.550 -0.005 0.000 0.289 139 Y C 1.515 177.469 175.900 0.091 0.000 1.152 139 Y CA 1.096 59.340 58.100 0.240 0.000 1.258 139 Y CB -0.765 37.821 38.460 0.211 0.000 0.979 139 Y HN 0.574 nan 8.280 nan 0.000 0.549 140 Q N 0.678 120.249 119.800 -0.381 0.000 2.297 140 Q HA -0.117 4.221 4.340 -0.004 0.000 0.208 140 Q C 2.097 178.058 176.000 -0.065 0.000 0.981 140 Q CA 2.167 57.729 55.803 -0.401 0.000 0.876 140 Q CB -0.597 27.653 28.738 -0.812 0.000 0.921 140 Q HN 0.585 nan 8.270 nan 0.000 0.446 141 T N 0.306 114.950 114.554 0.150 0.000 2.720 141 T HA -0.205 4.143 4.350 -0.004 0.000 0.268 141 T C 1.623 176.469 174.700 0.243 0.000 1.037 141 T CA 1.552 63.819 62.100 0.277 0.000 1.144 141 T CB -0.132 68.958 68.868 0.370 0.000 0.864 141 T HN 0.313 nan 8.240 nan 0.000 0.444 142 K N 0.672 121.237 120.400 0.275 0.000 2.097 142 K HA 0.031 4.348 4.320 -0.004 0.000 0.205 142 K C 2.233 178.815 176.600 -0.031 0.000 1.050 142 K CA 0.842 57.227 56.287 0.164 0.000 0.938 142 K CB -0.245 32.176 32.500 -0.131 0.000 0.718 142 K HN 0.282 nan 8.250 nan 0.000 0.442 143 L N 0.048 121.195 121.223 -0.128 0.000 2.012 143 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 143 L C 2.287 178.994 176.870 -0.272 0.000 1.073 143 L CA 1.329 55.998 54.840 -0.285 0.000 0.748 143 L CB -0.488 41.269 42.059 -0.504 0.000 0.891 143 L HN 0.147 nan 8.230 nan 0.000 0.431 144 F N -1.609 118.328 119.950 -0.021 0.000 2.259 144 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 144 F C 2.425 178.242 175.800 0.029 0.000 1.088 144 F CA 0.655 58.643 58.000 -0.020 0.000 1.358 144 F CB -0.859 38.122 39.000 -0.032 0.000 1.040 144 F HN 0.036 nan 8.300 nan 0.000 0.505 145 Y N 1.077 121.366 120.300 -0.018 0.000 2.200 145 Y HA -0.108 4.450 4.550 0.013 0.000 0.290 145 Y C 2.316 178.145 175.900 -0.119 0.000 1.137 145 Y CA 0.791 58.796 58.100 -0.159 0.000 1.163 145 Y CB -0.982 37.190 38.460 -0.480 0.000 0.988 145 Y HN -0.011 nan 8.280 nan 0.000 0.518 146 A N 0.202 122.974 122.820 -0.080 0.000 1.902 146 A HA -0.190 4.127 4.320 -0.004 0.000 0.217 146 A C 2.024 179.577 177.584 -0.051 0.000 1.181 146 A CA 1.935 53.881 52.037 -0.152 0.000 0.623 146 A CB -0.776 18.141 19.000 -0.138 0.000 0.818 146 A HN 0.484 nan 8.150 nan 0.000 0.443 147 D N 0.204 120.614 120.400 0.016 0.000 2.097 147 D HA -0.082 4.556 4.640 -0.004 0.000 0.195 147 D C 2.273 178.620 176.300 0.079 0.000 0.989 147 D CA 1.630 55.663 54.000 0.055 0.000 0.827 147 D CB -0.577 40.295 40.800 0.121 0.000 0.966 147 D HN 0.421 nan 8.370 nan 0.000 0.456 148 A N 0.854 123.747 122.820 0.122 0.000 1.908 148 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 148 A C 2.444 180.126 177.584 0.164 0.000 1.181 148 A CA 1.027 53.155 52.037 0.151 0.000 0.627 148 A CB -0.850 18.269 19.000 0.200 0.000 0.818 148 A HN 0.204 nan 8.150 nan 0.000 0.445 149 L N -1.116 120.172 121.223 0.108 0.000 2.046 149 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 149 L C 2.919 179.862 176.870 0.121 0.000 1.077 149 L CA 1.462 56.380 54.840 0.130 0.000 0.747 149 L CB -0.477 41.529 42.059 -0.087 0.000 0.896 149 L HN 0.367 nan 8.230 nan 0.000 0.432 150 R N -0.297 120.232 120.500 0.048 0.000 2.066 150 R HA -0.132 4.206 4.340 -0.004 0.000 0.232 150 R C 2.209 178.527 176.300 0.030 0.000 1.131 150 R CA 1.091 57.207 56.100 0.026 0.000 0.955 150 R CB -0.327 29.978 30.300 0.008 0.000 0.851 150 R HN 0.359 nan 8.270 nan 0.000 0.432 151 E N 0.805 121.035 120.200 0.051 0.000 2.118 151 E HA -0.165 4.183 4.350 -0.004 0.000 0.195 151 E C 1.618 178.237 176.600 0.031 0.000 0.992 151 E CA 1.098 57.526 56.400 0.047 0.000 0.804 151 E CB 0.046 29.788 29.700 0.070 0.000 0.741 151 E HN 0.160 nan 8.360 nan 0.000 0.458 152 K N -0.657 119.779 120.400 0.059 0.000 2.444 152 K HA 0.078 4.396 4.320 -0.004 0.000 0.193 152 K C 1.066 177.514 176.600 -0.254 0.000 1.024 152 K CA 0.637 56.910 56.287 -0.024 0.000 1.077 152 K CB 0.557 33.163 32.500 0.177 0.000 0.833 152 K HN 0.260 nan 8.250 nan 0.000 0.517 153 G N 1.570 110.280 108.800 -0.150 0.000 2.147 153 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.244 153 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.244 153 G C -0.137 174.615 174.900 -0.248 0.000 1.005 153 G CA -0.198 44.784 45.100 -0.197 0.000 0.713 153 G HN 0.157 nan 8.290 nan 0.000 0.515 154 F N 0.387 120.324 119.950 -0.021 0.000 2.380 154 F HA 0.602 5.123 4.527 -0.011 0.000 0.321 154 F C -1.367 174.403 175.800 -0.050 0.000 1.103 154 F CA -2.398 55.584 58.000 -0.030 0.000 1.067 154 F CB 0.628 39.611 39.000 -0.029 0.000 1.265 154 F HN -0.141 nan 8.300 nan 0.000 0.517 155 P HA 0.254 nan 4.420 nan 0.000 0.271 155 P C -1.031 176.268 177.300 -0.001 0.000 1.218 155 P CA -0.316 62.820 63.100 0.059 0.000 0.780 155 P CB 0.546 32.276 31.700 0.050 0.000 0.901 156 A N 3.049 125.849 122.820 -0.034 0.000 2.386 156 A HA 0.217 4.534 4.320 -0.004 0.000 0.246 156 A C 0.187 177.704 177.584 -0.111 0.000 1.089 156 A CA -0.396 51.588 52.037 -0.088 0.000 0.790 156 A CB -0.436 18.523 19.000 -0.068 0.000 1.042 156 A HN 0.556 nan 8.150 nan 0.000 0.497 157 L N 1.267 122.389 121.223 -0.168 0.000 2.514 157 L HA 0.096 4.434 4.340 -0.004 0.000 0.280 157 L C -1.748 175.091 176.870 -0.053 0.000 1.223 157 L CA -1.095 53.666 54.840 -0.131 0.000 0.864 157 L CB -0.282 41.699 42.059 -0.129 0.000 1.118 157 L HN 0.500 nan 8.230 nan 0.000 0.494 158 P HA -0.031 nan 4.420 nan 0.000 0.264 158 P C 0.054 177.356 177.300 0.003 0.000 1.179 158 P CA 0.201 63.301 63.100 0.000 0.000 0.763 158 P CB 0.476 32.187 31.700 0.018 0.000 0.806 159 V N 0.000 119.915 119.914 0.001 0.000 2.409 159 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 159 V CA 0.000 62.301 62.300 0.002 0.000 1.235 159 V CB 0.000 31.829 31.823 0.010 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556