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 6at1_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.907 174.900 0.012 0.000 0.946 8 G CA 0.000 45.110 45.100 0.016 0.000 0.502 9 V N -2.782 117.139 119.914 0.011 0.000 5.434 9 V HA 0.910 5.030 4.120 -0.000 0.000 0.314 9 V C -0.688 175.407 176.094 0.002 0.000 1.666 9 V CA -0.179 62.124 62.300 0.005 0.000 0.768 9 V CB 0.783 32.609 31.823 0.005 0.000 1.288 9 V HN 1.126 nan 8.190 nan 0.000 0.436 10 E N 1.206 121.403 120.200 -0.004 0.000 2.355 10 E HA 0.888 5.238 4.350 -0.000 0.000 0.261 10 E C -0.359 176.239 176.600 -0.004 0.000 0.943 10 E CA -0.406 55.986 56.400 -0.013 0.000 0.806 10 E CB 1.361 31.038 29.700 -0.039 0.000 1.286 10 E HN 1.162 nan 8.360 nan 0.000 0.424 11 A N 0.292 123.107 122.820 -0.007 0.000 2.282 11 A HA 0.669 4.989 4.320 -0.000 0.000 0.319 11 A C -0.164 177.471 177.584 0.084 0.000 1.121 11 A CA -0.768 51.307 52.037 0.063 0.000 0.836 11 A CB -0.088 19.018 19.000 0.177 0.000 1.146 11 A HN 0.634 nan 8.150 nan 0.000 0.494 12 I N -1.859 118.813 120.570 0.170 0.000 2.783 12 I HA 0.434 4.604 4.170 -0.000 0.000 0.312 12 I C 0.053 176.355 176.117 0.309 0.000 0.988 12 I CA -0.787 60.618 61.300 0.175 0.000 1.182 12 I CB 0.848 38.887 38.000 0.066 0.000 1.368 12 I HN 0.474 nan 8.210 nan 0.000 0.511 13 K N 3.067 123.601 120.400 0.225 0.000 2.111 13 K HA 0.231 4.551 4.320 -0.000 0.000 0.249 13 K C -0.515 176.079 176.600 -0.009 0.000 1.157 13 K CA -0.327 56.036 56.287 0.126 0.000 1.048 13 K CB -0.145 32.426 32.500 0.118 0.000 1.498 13 K HN 0.566 nan 8.250 nan 0.000 0.344 14 R N 1.011 121.482 120.500 -0.049 0.000 1.756 14 R HA -0.216 4.124 4.340 -0.000 0.000 0.379 14 R C -0.567 175.631 176.300 -0.170 0.000 1.251 14 R CA 0.743 56.836 56.100 -0.012 0.000 1.119 14 R CB -1.005 29.327 30.300 0.053 0.000 3.262 14 R HN 0.974 nan 8.270 nan 0.000 0.487 15 G N 1.850 110.492 108.800 -0.264 0.000 2.393 15 G HA2 0.302 4.262 3.960 -0.000 0.000 0.264 15 G HA3 0.302 4.262 3.960 -0.000 0.000 0.264 15 G C -1.291 173.414 174.900 -0.325 0.000 1.221 15 G CA -0.108 44.543 45.100 -0.749 0.000 0.912 15 G HN 0.470 nan 8.290 nan 0.000 0.483 16 T N -0.035 114.375 114.554 -0.240 0.000 2.859 16 T HA 0.644 4.994 4.350 -0.000 0.000 0.281 16 T C -0.799 173.887 174.700 -0.023 0.000 1.005 16 T CA -0.418 61.653 62.100 -0.048 0.000 1.025 16 T CB 2.100 70.947 68.868 -0.035 0.000 0.977 16 T HN 0.604 nan 8.240 nan 0.000 0.458 17 V N 3.649 123.573 119.914 0.017 0.000 2.483 17 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 17 V C -0.600 175.508 176.094 0.024 0.000 1.027 17 V CA -0.754 61.559 62.300 0.021 0.000 0.855 17 V CB 1.326 33.171 31.823 0.037 0.000 0.995 17 V HN 0.791 nan 8.190 nan 0.000 0.424 18 I N 4.579 125.160 120.570 0.017 0.000 2.355 18 I HA 0.493 4.663 4.170 -0.000 0.000 0.288 18 I C -0.526 175.610 176.117 0.032 0.000 0.999 18 I CA -0.138 61.171 61.300 0.016 0.000 1.163 18 I CB 1.621 39.619 38.000 -0.003 0.000 1.316 18 I HN 0.557 nan 8.210 nan 0.000 0.454 19 D N 3.390 123.819 120.400 0.049 0.000 2.450 19 D HA 0.336 4.976 4.640 -0.000 0.000 0.238 19 D C 0.077 176.451 176.300 0.122 0.000 1.020 19 D CA -0.203 53.844 54.000 0.078 0.000 1.010 19 D CB 0.877 41.724 40.800 0.079 0.000 1.342 19 D HN 0.487 nan 8.370 nan 0.000 0.530 20 H N 0.168 119.253 119.070 0.024 0.000 2.748 20 H HA -0.157 4.399 4.556 -0.000 0.000 0.322 20 H C -0.981 174.366 175.328 0.032 0.000 1.208 20 H CA 0.280 56.344 56.048 0.026 0.000 1.151 20 H CB -1.705 28.070 29.762 0.022 0.000 1.505 20 H HN 0.311 nan 8.280 nan 0.000 0.429 21 I N 2.284 122.855 120.570 0.002 0.000 2.365 21 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 21 I C -1.556 174.560 176.117 -0.001 0.000 1.004 21 I CA -1.913 59.372 61.300 -0.026 0.000 1.311 21 I CB 1.171 39.186 38.000 0.026 0.000 1.401 21 I HN 0.137 nan 8.210 nan 0.000 0.491 22 P HA -0.084 nan 4.420 nan 0.000 0.264 22 P C -0.431 176.905 177.300 0.059 0.000 1.173 22 P CA -0.089 63.030 63.100 0.031 0.000 0.761 22 P CB 0.410 32.129 31.700 0.031 0.000 0.794 23 A N 3.876 126.734 122.820 0.063 0.000 2.488 23 A HA 0.114 4.434 4.320 -0.000 0.000 0.249 23 A C 1.012 178.633 177.584 0.061 0.000 1.083 23 A CA 0.112 52.185 52.037 0.060 0.000 0.768 23 A CB -0.265 18.765 19.000 0.051 0.000 1.017 23 A HN 0.620 nan 8.150 nan 0.000 0.496 24 Q N 0.128 119.969 119.800 0.067 0.000 2.360 24 Q HA -0.178 4.162 4.340 -0.000 0.000 0.192 24 Q C 0.874 176.942 176.000 0.113 0.000 0.615 24 Q CA 1.485 57.335 55.803 0.078 0.000 1.355 24 Q CB -1.675 27.097 28.738 0.055 0.000 1.324 24 Q HN 0.805 nan 8.270 nan 0.000 0.885 25 I N -0.721 119.915 120.570 0.110 0.000 2.703 25 I HA -0.023 4.147 4.170 -0.000 0.000 0.259 25 I C 2.420 178.599 176.117 0.104 0.000 1.151 25 I CA 1.531 62.906 61.300 0.125 0.000 1.470 25 I CB -1.293 36.788 38.000 0.135 0.000 1.112 25 I HN 0.282 nan 8.210 nan 0.000 0.437 26 G N 1.814 110.674 108.800 0.100 0.000 2.766 26 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.222 26 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.222 26 G C 1.693 176.661 174.900 0.113 0.000 1.225 26 G CA 1.436 46.593 45.100 0.095 0.000 0.784 26 G HN 0.370 nan 8.290 nan 0.000 0.631 27 F N 1.797 121.749 119.950 0.004 0.000 2.134 27 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 27 F C 2.668 178.453 175.800 -0.024 0.000 1.097 27 F CA 2.251 60.247 58.000 -0.006 0.000 1.264 27 F CB -0.236 38.761 39.000 -0.005 0.000 1.001 27 F HN 0.201 nan 8.300 nan 0.000 0.479 28 K N 0.537 120.972 120.400 0.059 0.000 2.074 28 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 28 K C 2.010 178.465 176.600 -0.242 0.000 1.048 28 K CA 2.209 58.440 56.287 -0.094 0.000 0.926 28 K CB -0.387 32.132 32.500 0.031 0.000 0.713 28 K HN 0.454 nan 8.250 nan 0.000 0.444 29 L N 0.376 121.519 121.223 -0.132 0.000 2.027 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 29 L C 2.334 179.174 176.870 -0.050 0.000 1.074 29 L CA 0.369 55.197 54.840 -0.020 0.000 0.745 29 L CB -0.489 41.598 42.059 0.047 0.000 0.898 29 L HN 0.188 nan 8.230 nan 0.000 0.433 30 L N 0.102 121.248 121.223 -0.128 0.000 2.081 30 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 30 L C 2.812 179.525 176.870 -0.262 0.000 1.080 30 L CA 2.270 57.013 54.840 -0.162 0.000 0.754 30 L CB -1.412 40.546 42.059 -0.170 0.000 0.893 30 L HN 0.446 nan 8.230 nan 0.000 0.433 31 S N -1.298 114.128 115.700 -0.457 0.000 2.341 31 S HA -0.101 4.369 4.470 -0.000 0.000 0.216 31 S C 1.968 176.383 174.600 -0.309 0.000 1.034 31 S CA 0.416 58.349 58.200 -0.445 0.000 0.964 31 S CB -0.933 61.870 63.200 -0.662 0.000 0.882 31 S HN 0.215 nan 8.310 nan 0.000 0.469 32 L N 1.025 122.028 121.223 -0.367 0.000 1.989 32 L HA 0.120 4.460 4.340 -0.000 0.000 0.211 32 L C 1.870 178.412 176.870 -0.547 0.000 1.071 32 L CA 1.750 56.303 54.840 -0.478 0.000 0.749 32 L CB -0.970 40.697 42.059 -0.655 0.000 0.890 32 L HN 0.350 nan 8.230 nan 0.000 0.431 33 F N -0.220 119.625 119.950 -0.174 0.000 2.811 33 F HA 0.091 4.618 4.527 -0.000 0.000 0.301 33 F C 1.001 176.745 175.800 -0.093 0.000 1.151 33 F CA -0.051 57.881 58.000 -0.112 0.000 1.412 33 F CB -0.304 38.633 39.000 -0.104 0.000 1.113 33 F HN -0.009 nan 8.300 nan 0.000 0.579 34 K N 0.348 120.726 120.400 -0.036 0.000 3.148 34 K HA -0.217 4.103 4.320 -0.000 0.000 0.267 34 K C 0.590 177.187 176.600 -0.005 0.000 0.996 34 K CA 0.023 56.287 56.287 -0.039 0.000 0.737 34 K CB -1.798 30.683 32.500 -0.032 0.000 1.308 34 K HN 0.396 nan 8.250 nan 0.000 0.470 35 L N -0.249 120.973 121.223 -0.002 0.000 2.552 35 L HA -0.068 4.272 4.340 -0.000 0.000 0.227 35 L C 2.036 178.895 176.870 -0.019 0.000 1.146 35 L CA 1.472 56.311 54.840 -0.001 0.000 0.858 35 L CB -0.351 41.708 42.059 -0.001 0.000 0.969 35 L HN 0.467 nan 8.230 nan 0.000 0.451 36 T N -4.582 109.953 114.554 -0.030 0.000 3.107 36 T HA 0.039 4.389 4.350 -0.000 0.000 0.249 36 T C 0.915 175.605 174.700 -0.018 0.000 1.096 36 T CA -0.057 62.028 62.100 -0.025 0.000 1.012 36 T CB -0.050 68.798 68.868 -0.033 0.000 0.977 36 T HN 0.279 nan 8.240 nan 0.000 0.527 37 E N 2.324 122.514 120.200 -0.017 0.000 2.368 37 E HA 0.184 4.534 4.350 -0.000 0.000 0.283 37 E C -0.498 176.096 176.600 -0.009 0.000 1.476 37 E CA -0.117 56.276 56.400 -0.012 0.000 1.786 37 E CB -0.014 29.679 29.700 -0.011 0.000 1.518 37 E HN 0.381 nan 8.360 nan 0.000 0.456 38 T N 0.128 114.675 114.554 -0.012 0.000 2.932 38 T HA 0.150 4.500 4.350 -0.000 0.000 0.289 38 T C 0.488 175.180 174.700 -0.012 0.000 1.039 38 T CA -0.744 61.348 62.100 -0.014 0.000 1.024 38 T CB 1.759 70.613 68.868 -0.023 0.000 1.090 38 T HN -0.011 nan 8.240 nan 0.000 0.496 39 D N 0.699 121.092 120.400 -0.012 0.000 2.349 39 D HA 0.061 4.701 4.640 -0.000 0.000 0.215 39 D C 0.466 176.758 176.300 -0.013 0.000 1.016 39 D CA 0.588 54.583 54.000 -0.009 0.000 0.870 39 D CB 0.400 41.196 40.800 -0.006 0.000 0.917 39 D HN 0.296 nan 8.370 nan 0.000 0.524 40 Q N 0.223 120.010 119.800 -0.021 0.000 2.260 40 Q HA 0.288 4.628 4.340 -0.000 0.000 0.242 40 Q C -0.101 175.885 176.000 -0.023 0.000 0.932 40 Q CA -0.265 55.522 55.803 -0.026 0.000 0.891 40 Q CB 0.909 29.619 28.738 -0.046 0.000 1.222 40 Q HN -0.076 nan 8.270 nan 0.000 0.453 41 R N 1.639 122.128 120.500 -0.019 0.000 2.513 41 R HA 0.050 4.390 4.340 -0.000 0.000 0.333 41 R C -0.446 175.843 176.300 -0.018 0.000 0.925 41 R CA 0.411 56.503 56.100 -0.013 0.000 1.072 41 R CB -0.426 29.869 30.300 -0.007 0.000 0.914 41 R HN 0.469 nan 8.270 nan 0.000 0.408 42 I N 2.372 122.934 120.570 -0.013 0.000 2.339 42 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 42 I C 0.292 176.408 176.117 -0.002 0.000 0.994 42 I CA -0.299 60.993 61.300 -0.013 0.000 1.191 42 I CB 1.965 39.958 38.000 -0.012 0.000 1.343 42 I HN 0.388 nan 8.210 nan 0.000 0.458 43 T N 7.352 121.906 114.554 0.000 0.000 2.824 43 T HA 0.681 5.031 4.350 -0.000 0.000 0.280 43 T C -0.241 174.467 174.700 0.013 0.000 0.995 43 T CA -0.280 61.824 62.100 0.008 0.000 1.009 43 T CB 0.925 69.797 68.868 0.007 0.000 0.955 43 T HN 0.284 nan 8.240 nan 0.000 0.452 44 I N 2.017 122.599 120.570 0.021 0.000 2.533 44 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 44 I C 0.432 176.568 176.117 0.031 0.000 1.056 44 I CA -0.976 60.342 61.300 0.030 0.000 1.057 44 I CB 2.238 40.265 38.000 0.044 0.000 1.240 44 I HN 0.684 nan 8.210 nan 0.000 0.423 45 G N 6.527 115.346 108.800 0.032 0.000 2.416 45 G HA2 0.763 4.723 3.960 -0.000 0.000 0.324 45 G HA3 0.763 4.723 3.960 -0.000 0.000 0.324 45 G C -1.100 173.823 174.900 0.037 0.000 1.194 45 G CA -0.461 44.657 45.100 0.030 0.000 0.922 45 G HN 0.415 nan 8.290 nan 0.000 0.467 46 L N 1.991 123.234 121.223 0.034 0.000 2.346 46 L HA 0.406 4.746 4.340 -0.000 0.000 0.276 46 L C -0.196 176.691 176.870 0.028 0.000 1.006 46 L CA -1.031 53.831 54.840 0.037 0.000 0.817 46 L CB 1.762 43.841 42.059 0.033 0.000 1.272 46 L HN 0.580 nan 8.230 nan 0.000 0.421 47 N N 2.393 121.113 118.700 0.033 0.000 2.727 47 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 47 N C -0.855 174.671 175.510 0.026 0.000 1.040 47 N CA 0.662 53.729 53.050 0.029 0.000 0.712 47 N CB -1.175 37.323 38.487 0.018 0.000 0.912 47 N HN 0.459 nan 8.380 nan 0.000 0.545 48 L N 0.814 122.056 121.223 0.031 0.000 2.371 48 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 48 L C -0.722 176.162 176.870 0.024 0.000 1.124 48 L CA -1.259 53.597 54.840 0.026 0.000 0.816 48 L CB 0.729 42.805 42.059 0.029 0.000 1.129 48 L HN 0.065 nan 8.230 nan 0.000 0.448 49 P HA -0.039 nan 4.420 nan 0.000 0.313 49 P C 0.332 177.636 177.300 0.007 0.000 1.419 49 P CA 0.300 63.406 63.100 0.010 0.000 0.842 49 P CB -0.015 31.689 31.700 0.006 0.000 2.041 50 S N -2.594 113.106 115.700 0.000 0.000 3.368 50 S HA -0.065 4.405 4.470 -0.000 0.000 0.381 50 S C 0.394 174.991 174.600 -0.006 0.000 0.975 50 S CA 0.522 58.721 58.200 -0.002 0.000 1.199 50 S CB -2.559 60.642 63.200 0.002 0.000 0.902 50 S HN 1.006 nan 8.310 nan 0.000 0.472 51 G N -0.837 107.952 108.800 -0.019 0.000 2.411 51 G HA2 0.490 4.450 3.960 -0.000 0.000 0.295 51 G HA3 0.490 4.450 3.960 -0.000 0.000 0.295 51 G C -1.470 173.383 174.900 -0.079 0.000 1.542 51 G CA -0.832 44.241 45.100 -0.045 0.000 0.814 51 G HN 0.160 nan 8.290 nan 0.000 0.557 52 E N 0.060 120.150 120.200 -0.184 0.000 2.314 52 E HA 0.577 4.927 4.350 -0.000 0.000 0.262 52 E C 0.869 177.376 176.600 -0.156 0.000 1.093 52 E CA -0.525 55.763 56.400 -0.187 0.000 0.908 52 E CB 1.127 30.696 29.700 -0.218 0.000 1.091 52 E HN 0.623 nan 8.360 nan 0.000 0.425 53 M N 0.409 119.976 119.600 -0.056 0.000 2.588 53 M HA -0.284 4.196 4.480 -0.000 0.000 0.211 53 M C 0.700 177.021 176.300 0.035 0.000 0.450 53 M CA 0.692 56.005 55.300 0.020 0.000 0.601 53 M CB -1.684 30.977 32.600 0.102 0.000 2.236 53 M HN 0.910 nan 8.290 nan 0.000 0.787 54 G N 0.354 109.162 108.800 0.012 0.000 3.031 54 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.289 54 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.289 54 G C -0.494 174.420 174.900 0.024 0.000 1.393 54 G CA 0.472 45.582 45.100 0.017 0.000 1.010 54 G HN 0.700 nan 8.290 nan 0.000 0.579 55 R N 1.528 122.051 120.500 0.037 0.000 2.295 55 R HA 0.693 5.033 4.340 -0.000 0.000 0.324 55 R C 0.269 176.609 176.300 0.068 0.000 0.968 55 R CA -0.240 55.885 56.100 0.043 0.000 0.837 55 R CB 1.355 31.675 30.300 0.033 0.000 1.133 55 R HN 0.965 nan 8.270 nan 0.000 0.450 56 K N 0.715 121.161 120.400 0.078 0.000 2.393 56 K HA 0.565 4.885 4.320 -0.000 0.000 0.241 56 K C -0.880 175.767 176.600 0.078 0.000 1.055 56 K CA -0.940 55.413 56.287 0.110 0.000 0.951 56 K CB 0.877 33.470 32.500 0.155 0.000 1.285 56 K HN 0.310 nan 8.250 nan 0.000 0.500 57 D N -0.445 120.003 120.400 0.079 0.000 2.497 57 D HA 0.588 5.228 4.640 -0.000 0.000 0.243 57 D C -1.250 175.088 176.300 0.063 0.000 1.039 57 D CA -0.563 53.477 54.000 0.065 0.000 1.052 57 D CB 1.728 42.569 40.800 0.068 0.000 1.344 57 D HN 0.467 nan 8.370 nan 0.000 0.553 58 L N 0.631 121.885 121.223 0.053 0.000 2.565 58 L HA 0.523 4.863 4.340 -0.000 0.000 0.261 58 L C -1.782 175.109 176.870 0.036 0.000 0.932 58 L CA -0.388 54.479 54.840 0.045 0.000 0.878 58 L CB 1.416 43.501 42.059 0.044 0.000 1.333 58 L HN 0.350 nan 8.230 nan 0.000 0.409 59 I N 3.956 124.542 120.570 0.027 0.000 2.582 59 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 59 I C -0.898 175.224 176.117 0.008 0.000 1.066 59 I CA -0.650 60.660 61.300 0.017 0.000 1.053 59 I CB 2.236 40.243 38.000 0.011 0.000 1.241 59 I HN 0.451 nan 8.210 nan 0.000 0.421 60 K N 7.078 127.479 120.400 0.002 0.000 2.483 60 K HA 0.601 4.921 4.320 -0.000 0.000 0.256 60 K C -1.122 175.461 176.600 -0.028 0.000 0.961 60 K CA -0.471 55.811 56.287 -0.008 0.000 0.873 60 K CB 2.028 34.530 32.500 0.003 0.000 1.107 60 K HN 0.459 nan 8.250 nan 0.000 0.432 61 I N 2.232 122.770 120.570 -0.053 0.000 2.321 61 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 61 I C 0.416 176.458 176.117 -0.125 0.000 0.998 61 I CA -0.558 60.695 61.300 -0.077 0.000 1.227 61 I CB 1.192 39.141 38.000 -0.085 0.000 1.368 61 I HN 0.550 nan 8.210 nan 0.000 0.466 62 E N 5.398 125.532 120.200 -0.110 0.000 2.343 62 E HA 0.183 4.533 4.350 -0.000 0.000 0.269 62 E C 0.386 176.857 176.600 -0.215 0.000 1.047 62 E CA 0.038 56.354 56.400 -0.140 0.000 0.874 62 E CB 0.607 30.265 29.700 -0.071 0.000 1.033 62 E HN 0.742 nan 8.360 nan 0.000 0.409 63 N N 0.544 119.048 118.700 -0.327 0.000 2.626 63 N HA -0.243 4.497 4.740 -0.000 0.000 0.225 63 N C -0.506 174.687 175.510 -0.528 0.000 0.854 63 N CA 1.663 54.488 53.050 -0.376 0.000 1.911 63 N CB -1.039 37.363 38.487 -0.143 0.000 0.892 63 N HN 0.476 nan 8.380 nan 0.000 0.558 64 T N 0.534 114.864 114.554 -0.373 0.000 2.918 64 T HA 0.418 4.768 4.350 -0.000 0.000 0.302 64 T C -0.246 174.177 174.700 -0.462 0.000 1.045 64 T CA 0.312 62.261 62.100 -0.251 0.000 1.114 64 T CB 0.558 69.355 68.868 -0.117 0.000 0.965 64 T HN 0.152 nan 8.240 nan 0.000 0.540 65 F N 1.050 120.994 119.950 -0.011 0.000 2.536 65 F HA 0.425 4.952 4.527 -0.000 0.000 0.322 65 F C -0.127 175.663 175.800 -0.018 0.000 1.144 65 F CA -1.148 56.843 58.000 -0.015 0.000 0.924 65 F CB 1.185 40.176 39.000 -0.015 0.000 1.181 65 F HN 0.249 nan 8.300 nan 0.000 0.438 66 L N 3.093 124.399 121.223 0.138 0.000 2.319 66 L HA 0.311 4.651 4.340 -0.000 0.000 0.280 66 L C 0.475 177.376 176.870 0.052 0.000 1.099 66 L CA -0.265 54.610 54.840 0.057 0.000 0.828 66 L CB 0.827 42.889 42.059 0.005 0.000 1.150 66 L HN 0.616 nan 8.230 nan 0.000 0.442 67 S N 1.815 117.535 115.700 0.033 0.000 2.573 67 S HA -0.020 4.450 4.470 -0.000 0.000 0.277 67 S C 1.064 175.665 174.600 0.001 0.000 1.346 67 S CA -0.640 57.571 58.200 0.019 0.000 1.034 67 S CB 0.894 64.104 63.200 0.015 0.000 0.879 67 S HN 0.632 nan 8.310 nan 0.000 0.528 68 E N 1.874 122.073 120.200 -0.002 0.000 2.197 68 E HA -0.248 4.102 4.350 -0.000 0.000 0.205 68 E C 1.225 177.817 176.600 -0.013 0.000 1.029 68 E CA 2.076 58.471 56.400 -0.008 0.000 0.828 68 E CB -0.252 29.444 29.700 -0.008 0.000 0.737 68 E HN 0.550 nan 8.360 nan 0.000 0.464 69 D N 0.495 120.889 120.400 -0.009 0.000 2.077 69 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 69 D C 2.033 178.317 176.300 -0.028 0.000 0.986 69 D CA 1.217 55.213 54.000 -0.008 0.000 0.829 69 D CB -0.552 40.251 40.800 0.005 0.000 0.983 69 D HN 0.305 nan 8.370 nan 0.000 0.453 70 Q N 0.430 120.207 119.800 -0.039 0.000 2.124 70 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 70 Q C 2.442 178.351 176.000 -0.152 0.000 0.977 70 Q CA 0.667 56.412 55.803 -0.096 0.000 0.850 70 Q CB -0.044 28.651 28.738 -0.073 0.000 0.901 70 Q HN 0.097 nan 8.270 nan 0.000 0.429 71 V N 1.539 121.399 119.914 -0.090 0.000 2.282 71 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 71 V C 1.461 177.504 176.094 -0.084 0.000 1.057 71 V CA 2.199 64.450 62.300 -0.081 0.000 1.032 71 V CB -0.482 31.318 31.823 -0.038 0.000 0.645 71 V HN 0.339 nan 8.190 nan 0.000 0.447 72 D N -0.886 119.479 120.400 -0.058 0.000 2.218 72 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 72 D C 2.338 178.610 176.300 -0.046 0.000 0.976 72 D CA 0.701 54.676 54.000 -0.040 0.000 0.853 72 D CB -0.197 40.593 40.800 -0.017 0.000 0.939 72 D HN 0.393 nan 8.370 nan 0.000 0.481 73 Q N -0.214 119.528 119.800 -0.096 0.000 2.291 73 Q HA -0.028 4.312 4.340 -0.000 0.000 0.205 73 Q C 2.229 178.133 176.000 -0.160 0.000 0.970 73 Q CA 0.434 56.181 55.803 -0.095 0.000 0.876 73 Q CB 0.062 28.695 28.738 -0.175 0.000 0.935 73 Q HN 0.438 nan 8.270 nan 0.000 0.455 74 L N -0.350 120.724 121.223 -0.248 0.000 2.291 74 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 74 L C 2.442 179.361 176.870 0.082 0.000 1.120 74 L CA 0.608 55.376 54.840 -0.120 0.000 0.799 74 L CB -0.823 41.154 42.059 -0.136 0.000 0.925 74 L HN 0.044 nan 8.230 nan 0.000 0.446 75 A N 0.782 123.620 122.820 0.031 0.000 1.958 75 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 75 A C 2.289 179.885 177.584 0.021 0.000 1.178 75 A CA 1.714 53.764 52.037 0.022 0.000 0.642 75 A CB -0.727 18.273 19.000 -0.001 0.000 0.816 75 A HN 0.417 nan 8.150 nan 0.000 0.453 76 L N -2.398 118.833 121.223 0.013 0.000 2.376 76 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 76 L C 2.155 178.863 176.870 -0.270 0.000 1.133 76 L CA 1.154 55.904 54.840 -0.150 0.000 0.816 76 L CB -0.302 41.596 42.059 -0.269 0.000 0.933 76 L HN 0.602 nan 8.230 nan 0.000 0.449 77 Y N -1.188 119.158 120.300 0.077 0.000 2.382 77 Y HA 0.190 4.740 4.550 0.000 0.000 0.292 77 Y C 2.143 178.061 175.900 0.030 0.000 1.151 77 Y CA 0.484 58.627 58.100 0.072 0.000 1.198 77 Y CB -0.194 38.338 38.460 0.121 0.000 1.195 77 Y HN -0.056 nan 8.280 nan 0.000 0.530 78 A N 1.048 123.982 122.820 0.190 0.000 2.462 78 A HA 0.226 4.546 4.320 -0.000 0.000 0.261 78 A C -1.249 176.330 177.584 -0.009 0.000 1.323 78 A CA -0.607 51.468 52.037 0.063 0.000 0.913 78 A CB -1.110 17.918 19.000 0.046 0.000 1.028 78 A HN 0.208 nan 8.150 nan 0.000 0.511 79 P HA -0.210 nan 4.420 nan 0.000 0.220 79 P C 0.749 178.028 177.300 -0.036 0.000 1.144 79 P CA 1.273 64.362 63.100 -0.019 0.000 0.800 79 P CB 0.099 31.791 31.700 -0.013 0.000 0.772 80 Q N -1.068 118.685 119.800 -0.079 0.000 2.220 80 Q HA 0.335 4.675 4.340 -0.000 0.000 0.205 80 Q C 0.690 176.607 176.000 -0.139 0.000 0.865 80 Q CA -0.508 55.237 55.803 -0.097 0.000 0.960 80 Q CB 0.426 29.088 28.738 -0.127 0.000 1.097 80 Q HN 0.180 nan 8.270 nan 0.000 0.493 81 A N 0.689 123.439 122.820 -0.117 0.000 2.346 81 A HA 0.394 4.713 4.320 -0.000 0.000 0.252 81 A C 0.028 177.613 177.584 0.002 0.000 1.089 81 A CA 0.139 52.136 52.037 -0.068 0.000 0.797 81 A CB 0.566 19.537 19.000 -0.048 0.000 1.047 81 A HN 0.100 nan 8.150 nan 0.000 0.494 82 T N 0.952 115.527 114.554 0.036 0.000 2.809 82 T HA 0.454 4.804 4.350 -0.000 0.000 0.284 82 T C -0.580 174.138 174.700 0.031 0.000 0.992 82 T CA -0.355 61.770 62.100 0.041 0.000 0.957 82 T CB 1.255 70.162 68.868 0.065 0.000 0.942 82 T HN 0.418 nan 8.240 nan 0.000 0.439 83 V N 4.853 124.780 119.914 0.021 0.000 2.174 83 V HA 0.234 4.354 4.120 -0.000 0.000 0.259 83 V C 0.391 176.507 176.094 0.037 0.000 1.261 83 V CA -0.972 61.340 62.300 0.021 0.000 1.137 83 V CB -0.743 31.083 31.823 0.005 0.000 1.290 83 V HN 0.748 nan 8.190 nan 0.000 0.486 84 N N 3.397 122.124 118.700 0.045 0.000 2.529 84 N HA 0.368 5.108 4.740 -0.000 0.000 0.278 84 N C 0.004 175.562 175.510 0.080 0.000 1.146 84 N CA -0.522 52.560 53.050 0.054 0.000 0.980 84 N CB 1.840 40.358 38.487 0.052 0.000 1.124 84 N HN 0.451 nan 8.380 nan 0.000 0.458 85 R N 2.038 122.592 120.500 0.091 0.000 2.343 85 R HA 0.466 4.806 4.340 -0.000 0.000 0.320 85 R C -1.508 174.882 176.300 0.150 0.000 0.956 85 R CA -0.378 55.814 56.100 0.153 0.000 0.836 85 R CB 0.047 30.402 30.300 0.092 0.000 1.151 85 R HN 0.416 nan 8.270 nan 0.000 0.450 86 I N 3.233 123.943 120.570 0.233 0.000 2.433 86 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 86 I C -0.736 175.497 176.117 0.194 0.000 1.001 86 I CA -0.288 61.105 61.300 0.156 0.000 1.119 86 I CB 2.052 40.114 38.000 0.103 0.000 1.289 86 I HN 0.589 nan 8.210 nan 0.000 0.438 87 D N 4.730 125.171 120.400 0.068 0.000 2.896 87 D HA 0.236 4.876 4.640 -0.000 0.000 0.241 87 D C -0.234 176.004 176.300 -0.104 0.000 1.188 87 D CA -0.422 53.582 54.000 0.006 0.000 0.879 87 D CB 1.448 42.242 40.800 -0.009 0.000 1.553 87 D HN 0.547 nan 8.370 nan 0.000 0.515 88 N N 3.370 121.914 118.700 -0.260 0.000 2.725 88 N HA -0.305 4.435 4.740 -0.000 0.000 0.251 88 N C -0.576 174.687 175.510 -0.411 0.000 1.031 88 N CA 0.988 53.776 53.050 -0.437 0.000 0.720 88 N CB -1.336 37.038 38.487 -0.187 0.000 0.930 88 N HN 0.508 nan 8.380 nan 0.000 0.543 89 Y N -3.315 117.006 120.300 0.035 0.000 4.538 89 Y HA -0.317 4.233 4.550 -0.000 0.000 0.225 89 Y C 0.313 176.229 175.900 0.027 0.000 1.074 89 Y CA 1.259 59.376 58.100 0.027 0.000 1.942 89 Y CB -2.063 36.408 38.460 0.019 0.000 1.618 89 Y HN 0.502 nan 8.280 nan 0.000 0.642 90 E N -1.055 119.185 120.200 0.067 0.000 2.317 90 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 90 E C -0.669 175.956 176.600 0.041 0.000 0.885 90 E CA -1.204 55.231 56.400 0.058 0.000 0.760 90 E CB 2.607 32.332 29.700 0.041 0.000 1.227 90 E HN -0.120 nan 8.360 nan 0.000 0.434 91 V N 3.440 123.381 119.914 0.044 0.000 2.393 91 V HA -0.065 4.055 4.120 -0.000 0.000 0.257 91 V C 1.138 177.246 176.094 0.023 0.000 1.040 91 V CA 0.542 62.866 62.300 0.040 0.000 1.097 91 V CB 0.582 32.428 31.823 0.038 0.000 1.101 91 V HN 0.595 nan 8.190 nan 0.000 0.479 92 V N 4.983 124.907 119.914 0.017 0.000 2.871 92 V HA 0.301 4.421 4.120 -0.000 0.000 0.256 92 V C 1.042 177.130 176.094 -0.011 0.000 1.082 92 V CA 1.752 64.047 62.300 -0.007 0.000 1.105 92 V CB 0.016 31.822 31.823 -0.027 0.000 0.713 92 V HN 0.870 nan 8.190 nan 0.000 0.473 93 G N -0.607 108.194 108.800 0.002 0.000 2.698 93 G HA2 0.542 4.502 3.960 -0.000 0.000 0.293 93 G HA3 0.542 4.502 3.960 -0.000 0.000 0.293 93 G C -1.604 173.305 174.900 0.015 0.000 1.437 93 G CA -0.736 44.363 45.100 -0.002 0.000 0.852 93 G HN 0.121 nan 8.290 nan 0.000 0.499 94 K N 0.546 120.953 120.400 0.012 0.000 2.545 94 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 94 K C -0.777 175.832 176.600 0.015 0.000 0.948 94 K CA -0.439 55.860 56.287 0.020 0.000 0.827 94 K CB 1.493 34.005 32.500 0.020 0.000 1.128 94 K HN 0.452 nan 8.250 nan 0.000 0.429 95 S N 3.009 118.719 115.700 0.016 0.000 2.509 95 S HA 0.519 4.989 4.470 -0.000 0.000 0.297 95 S C -0.767 173.838 174.600 0.009 0.000 1.118 95 S CA -0.969 57.236 58.200 0.009 0.000 1.074 95 S CB 1.267 64.470 63.200 0.005 0.000 1.038 95 S HN 0.450 nan 8.310 nan 0.000 0.498 96 R N 1.755 122.258 120.500 0.006 0.000 2.445 96 R HA 0.396 4.736 4.340 -0.000 0.000 0.308 96 R C -2.938 173.359 176.300 -0.005 0.000 0.961 96 R CA -2.413 53.690 56.100 0.005 0.000 0.862 96 R CB 1.023 31.330 30.300 0.011 0.000 1.144 96 R HN 0.357 nan 8.270 nan 0.000 0.447 97 P HA -0.013 nan 4.420 nan 0.000 0.258 97 P C -0.755 176.537 177.300 -0.014 0.000 1.187 97 P CA 0.703 63.792 63.100 -0.019 0.000 0.767 97 P CB 0.485 32.170 31.700 -0.025 0.000 0.770 98 S N 3.085 118.776 115.700 -0.014 0.000 2.608 98 S HA 0.434 4.904 4.470 -0.000 0.000 0.291 98 S C -0.219 174.373 174.600 -0.013 0.000 1.146 98 S CA -0.861 57.332 58.200 -0.011 0.000 1.043 98 S CB 0.858 64.052 63.200 -0.009 0.000 1.037 98 S HN 0.237 nan 8.310 nan 0.000 0.520 99 L N 4.267 125.481 121.223 -0.015 0.000 2.367 99 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 99 L C -1.727 175.139 176.870 -0.007 0.000 1.129 99 L CA -1.429 53.402 54.840 -0.016 0.000 0.839 99 L CB -0.071 41.970 42.059 -0.030 0.000 1.133 99 L HN 0.478 nan 8.230 nan 0.000 0.453 100 P HA 0.135 nan 4.420 nan 0.000 0.286 100 P C -0.739 176.569 177.300 0.013 0.000 1.293 100 P CA -0.139 62.969 63.100 0.014 0.000 0.770 100 P CB 0.625 32.344 31.700 0.032 0.000 1.206 101 E N -1.934 118.278 120.200 0.020 0.000 2.539 101 E HA 0.244 4.594 4.350 -0.000 0.000 0.215 101 E C 0.682 177.304 176.600 0.036 0.000 0.965 101 E CA -0.168 56.245 56.400 0.020 0.000 1.019 101 E CB 0.472 30.179 29.700 0.011 0.000 1.059 101 E HN 0.238 nan 8.360 nan 0.000 0.496 102 R N 1.152 121.683 120.500 0.051 0.000 2.512 102 R HA 0.449 4.789 4.340 -0.000 0.000 0.291 102 R C -1.500 174.860 176.300 0.100 0.000 1.097 102 R CA -0.445 55.698 56.100 0.072 0.000 0.940 102 R CB 0.995 31.323 30.300 0.047 0.000 1.198 102 R HN 0.058 nan 8.270 nan 0.000 0.429 103 I N 3.199 123.855 120.570 0.144 0.000 2.359 103 I HA 0.328 4.498 4.170 -0.000 0.000 0.294 103 I C -0.513 175.722 176.117 0.195 0.000 0.987 103 I CA -0.524 60.877 61.300 0.168 0.000 1.225 103 I CB 1.914 40.010 38.000 0.159 0.000 1.366 103 I HN 0.543 nan 8.210 nan 0.000 0.466 104 D N 4.469 124.975 120.400 0.177 0.000 2.340 104 D HA 0.176 4.816 4.640 -0.000 0.000 0.240 104 D C 0.193 176.576 176.300 0.138 0.000 1.001 104 D CA -0.375 53.718 54.000 0.155 0.000 0.888 104 D CB 0.872 41.740 40.800 0.115 0.000 1.310 104 D HN 0.609 nan 8.370 nan 0.000 0.474 105 N N 0.802 119.576 118.700 0.124 0.000 2.596 105 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 105 N C 0.078 175.601 175.510 0.022 0.000 1.038 105 N CA 0.454 53.555 53.050 0.084 0.000 0.800 105 N CB -0.987 37.534 38.487 0.057 0.000 0.998 105 N HN 0.206 nan 8.380 nan 0.000 0.554 106 V N -1.128 118.797 119.914 0.018 0.000 3.570 106 V HA 0.252 4.372 4.120 -0.000 0.000 0.257 106 V C 1.268 177.352 176.094 -0.015 0.000 1.272 106 V CA 0.296 62.542 62.300 -0.090 0.000 1.079 106 V CB 0.212 31.919 31.823 -0.193 0.000 0.829 106 V HN 0.256 nan 8.190 nan 0.000 0.454 107 L N -0.605 120.647 121.223 0.048 0.000 2.365 107 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 107 L C -0.770 176.158 176.870 0.098 0.000 1.033 107 L CA -0.597 54.243 54.840 -0.000 0.000 0.802 107 L CB 1.864 43.800 42.059 -0.205 0.000 1.267 107 L HN -0.191 nan 8.230 nan 0.000 0.457 108 V N 0.251 120.200 119.914 0.060 0.000 2.525 108 V HA 0.145 4.265 4.120 -0.000 0.000 0.299 108 V C -0.457 175.763 176.094 0.209 0.000 1.034 108 V CA -0.823 61.576 62.300 0.165 0.000 0.863 108 V CB 1.837 33.724 31.823 0.106 0.000 0.999 108 V HN 0.884 nan 8.190 nan 0.000 0.423 109 C N 8.377 127.933 119.300 0.427 0.000 2.590 109 C HA 0.180 4.640 4.460 -0.000 0.000 0.411 109 C C -0.552 174.529 174.990 0.153 0.000 1.420 109 C CA -0.558 58.735 59.018 0.458 0.000 1.643 109 C CB 0.279 28.220 27.740 0.335 0.000 2.528 109 C HN 0.814 nan 8.230 nan 0.000 0.606 110 P HA -0.036 nan 4.420 nan 0.000 0.229 110 P C 0.049 177.227 177.300 -0.203 0.000 1.160 110 P CA 0.764 63.637 63.100 -0.379 0.000 0.777 110 P CB -0.207 31.053 31.700 -0.734 0.000 0.814 111 N N 0.390 119.072 118.700 -0.029 0.000 2.406 111 N HA -0.017 4.723 4.740 -0.000 0.000 0.265 111 N C 1.034 176.618 175.510 0.124 0.000 1.203 111 N CA 0.292 53.464 53.050 0.203 0.000 0.945 111 N CB 0.125 38.876 38.487 0.441 0.000 1.165 111 N HN -0.051 nan 8.380 nan 0.000 0.485 112 S N 2.395 118.089 115.700 -0.010 0.000 2.507 112 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 112 S C 1.107 175.674 174.600 -0.055 0.000 0.988 112 S CA 0.573 58.687 58.200 -0.144 0.000 0.944 112 S CB -0.083 63.052 63.200 -0.109 0.000 0.762 112 S HN 0.602 nan 8.310 nan 0.000 0.526 113 N N 0.252 118.988 118.700 0.060 0.000 2.238 113 N HA 0.191 4.931 4.740 -0.000 0.000 0.222 113 N C -0.374 175.215 175.510 0.130 0.000 1.133 113 N CA -0.372 52.725 53.050 0.078 0.000 0.854 113 N CB 0.443 38.966 38.487 0.060 0.000 1.041 113 N HN 0.507 nan 8.380 nan 0.000 0.510 114 C N 0.234 119.671 119.300 0.228 0.000 2.527 114 C HA 0.300 4.760 4.460 -0.000 0.000 0.396 114 C C 2.131 177.222 174.990 0.168 0.000 1.289 114 C CA -0.745 58.395 59.018 0.202 0.000 2.047 114 C CB -0.973 26.917 27.740 0.249 0.000 2.568 114 C HN 0.524 nan 8.230 nan 0.000 0.573 115 I N 4.670 125.250 120.570 0.017 0.000 2.614 115 I HA -0.097 4.073 4.170 -0.000 0.000 0.258 115 I C 2.458 178.453 176.117 -0.203 0.000 1.189 115 I CA 2.152 63.411 61.300 -0.067 0.000 1.462 115 I CB -0.039 37.899 38.000 -0.102 0.000 1.092 115 I HN 0.928 nan 8.210 nan 0.000 0.442 116 S N -0.386 115.098 115.700 -0.360 0.000 2.374 116 S HA -0.343 4.127 4.470 -0.000 0.000 0.227 116 S C 1.941 176.326 174.600 -0.359 0.000 1.037 116 S CA 1.803 59.703 58.200 -0.501 0.000 1.024 116 S CB -1.226 61.700 63.200 -0.457 0.000 0.861 116 S HN 0.635 nan 8.310 nan 0.000 0.456 117 H N 2.512 121.538 119.070 -0.072 0.000 2.267 117 H HA -0.022 4.534 4.556 -0.000 0.000 0.291 117 H C 2.331 177.631 175.328 -0.046 0.000 1.094 117 H CA 1.820 57.845 56.048 -0.038 0.000 1.227 117 H CB -0.521 29.228 29.762 -0.022 0.000 1.351 117 H HN 0.616 nan 8.280 nan 0.000 0.483 118 A N 0.477 123.328 122.820 0.051 0.000 2.278 118 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 118 A C 0.213 177.778 177.584 -0.032 0.000 1.213 118 A CA 0.235 52.279 52.037 0.012 0.000 0.840 118 A CB 0.199 19.206 19.000 0.012 0.000 0.866 118 A HN 0.252 nan 8.150 nan 0.000 0.489 119 E N -0.170 119.985 120.200 -0.074 0.000 2.336 119 E HA 0.304 4.654 4.350 -0.000 0.000 0.267 119 E C -2.639 173.915 176.600 -0.076 0.000 0.906 119 E CA -2.071 54.278 56.400 -0.085 0.000 0.781 119 E CB 1.152 30.773 29.700 -0.132 0.000 1.261 119 E HN -0.038 nan 8.360 nan 0.000 0.436 120 P HA 0.028 nan 4.420 nan 0.000 0.238 120 P C 0.036 177.320 177.300 -0.027 0.000 1.714 120 P CA 0.168 63.248 63.100 -0.032 0.000 0.908 120 P CB -0.494 31.195 31.700 -0.018 0.000 1.893 121 V N -2.358 117.525 119.914 -0.052 0.000 2.667 121 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 121 V C 0.043 176.148 176.094 0.018 0.000 1.048 121 V CA -0.901 61.391 62.300 -0.014 0.000 0.928 121 V CB 1.882 33.633 31.823 -0.120 0.000 1.004 121 V HN 0.071 nan 8.190 nan 0.000 0.444 122 S N 2.901 118.648 115.700 0.078 0.000 2.586 122 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 122 S C 0.421 175.100 174.600 0.133 0.000 1.281 122 S CA -0.291 57.956 58.200 0.079 0.000 1.035 122 S CB 1.109 64.353 63.200 0.072 0.000 0.962 122 S HN 1.325 nan 8.310 nan 0.000 0.512 123 S N 1.401 117.175 115.700 0.123 0.000 2.603 123 S HA 0.642 5.112 4.470 -0.000 0.000 0.268 123 S C -0.021 174.673 174.600 0.157 0.000 1.317 123 S CA -0.664 57.634 58.200 0.163 0.000 1.012 123 S CB 1.042 64.375 63.200 0.222 0.000 0.926 123 S HN 0.668 nan 8.310 nan 0.000 0.539 124 S N 0.282 116.018 115.700 0.059 0.000 2.537 124 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 124 S C -2.051 172.511 174.600 -0.062 0.000 1.142 124 S CA -0.745 57.491 58.200 0.060 0.000 0.870 124 S CB 0.535 63.705 63.200 -0.050 0.000 1.112 124 S HN 0.590 nan 8.310 nan 0.000 0.466 125 F N 1.767 121.734 119.950 0.029 0.000 2.574 125 F HA 0.657 5.184 4.527 -0.000 0.000 0.313 125 F C 0.320 176.130 175.800 0.017 0.000 1.130 125 F CA -0.643 57.380 58.000 0.038 0.000 0.936 125 F CB 1.906 40.952 39.000 0.076 0.000 1.219 125 F HN 0.725 nan 8.300 nan 0.000 0.445 126 A N 2.951 125.857 122.820 0.144 0.000 2.454 126 A HA 0.575 4.895 4.320 -0.000 0.000 0.260 126 A C -0.532 177.116 177.584 0.107 0.000 1.106 126 A CA -0.379 51.710 52.037 0.087 0.000 0.780 126 A CB -0.074 18.947 19.000 0.035 0.000 1.044 126 A HN 0.534 nan 8.150 nan 0.000 0.498 127 V N 4.097 124.053 119.914 0.070 0.000 2.546 127 V HA 0.676 4.796 4.120 -0.000 0.000 0.284 127 V C 0.396 176.495 176.094 0.009 0.000 1.050 127 V CA -0.296 62.026 62.300 0.035 0.000 0.981 127 V CB 0.591 32.422 31.823 0.012 0.000 0.990 127 V HN 1.115 nan 8.190 nan 0.000 0.474 128 R N 3.240 123.735 120.500 -0.009 0.000 2.663 128 R HA 0.773 5.113 4.340 -0.000 0.000 0.267 128 R C -0.780 175.501 176.300 -0.031 0.000 1.038 128 R CA -0.972 55.118 56.100 -0.017 0.000 0.886 128 R CB 1.732 32.028 30.300 -0.006 0.000 1.249 128 R HN 0.618 nan 8.270 nan 0.000 0.463 129 K N 0.449 120.831 120.400 -0.030 0.000 4.101 129 K HA -0.122 4.198 4.320 -0.000 0.000 0.856 129 K C -1.556 175.017 176.600 -0.046 0.000 1.985 129 K CA 0.133 56.402 56.287 -0.030 0.000 1.329 129 K CB -0.155 32.330 32.500 -0.024 0.000 2.479 129 K HN 0.797 nan 8.250 nan 0.000 0.247 130 R N -0.138 120.335 120.500 -0.045 0.000 2.566 130 R HA 0.502 4.842 4.340 -0.000 0.000 0.271 130 R C 0.198 176.472 176.300 -0.043 0.000 1.071 130 R CA 0.471 56.540 56.100 -0.051 0.000 0.915 130 R CB 1.552 31.834 30.300 -0.030 0.000 1.228 130 R HN 1.151 nan 8.270 nan 0.000 0.449 131 A N 3.123 125.910 122.820 -0.054 0.000 1.285 131 A HA -0.499 3.821 4.320 -0.000 0.000 0.233 131 A C 1.205 178.806 177.584 0.029 0.000 0.551 131 A CA 2.706 54.732 52.037 -0.017 0.000 1.094 131 A CB -2.176 16.825 19.000 0.001 0.000 1.471 131 A HN 0.977 nan 8.150 nan 0.000 0.723 132 N N 0.589 119.308 118.700 0.032 0.000 2.043 132 N HA 0.147 4.887 4.740 -0.000 0.000 0.193 132 N C 0.524 176.104 175.510 0.116 0.000 1.037 132 N CA 2.013 55.098 53.050 0.059 0.000 0.851 132 N CB -0.184 38.323 38.487 0.032 0.000 1.027 132 N HN 0.940 nan 8.380 nan 0.000 0.422 133 D N -1.577 118.874 120.400 0.085 0.000 2.970 133 D HA 0.430 5.070 4.640 -0.000 0.000 0.230 133 D C -1.738 174.549 176.300 -0.022 0.000 1.276 133 D CA -0.506 53.569 54.000 0.125 0.000 0.910 133 D CB 1.297 42.148 40.800 0.085 0.000 1.590 133 D HN 0.198 nan 8.370 nan 0.000 0.551 134 I N 2.656 123.135 120.570 -0.153 0.000 2.439 134 I HA 0.571 4.740 4.170 -0.000 0.000 0.283 134 I C -0.222 175.843 176.117 -0.087 0.000 1.023 134 I CA -0.924 60.194 61.300 -0.303 0.000 1.100 134 I CB 1.839 39.362 38.000 -0.794 0.000 1.238 134 I HN 0.504 nan 8.210 nan 0.000 0.445 135 A N 8.149 130.959 122.820 -0.016 0.000 2.289 135 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 135 A C -0.628 176.996 177.584 0.066 0.000 1.208 135 A CA -0.297 51.769 52.037 0.049 0.000 0.845 135 A CB 0.422 19.442 19.000 0.035 0.000 1.125 135 A HN 0.704 nan 8.150 nan 0.000 0.517 136 L N 2.833 124.138 121.223 0.137 0.000 2.325 136 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 136 L C 0.242 177.360 176.870 0.413 0.000 1.004 136 L CA -0.464 54.512 54.840 0.227 0.000 0.823 136 L CB 1.759 43.858 42.059 0.066 0.000 1.236 136 L HN 0.704 nan 8.230 nan 0.000 0.415 137 K N 2.916 123.528 120.400 0.352 0.000 2.265 137 K HA 0.281 4.601 4.320 -0.000 0.000 0.267 137 K C -0.776 175.868 176.600 0.072 0.000 0.994 137 K CA -0.503 55.898 56.287 0.190 0.000 0.860 137 K CB 1.554 34.081 32.500 0.045 0.000 1.099 137 K HN 0.667 nan 8.250 nan 0.000 0.448 138 C N 5.021 124.266 119.300 -0.092 0.000 2.632 138 C HA 0.084 4.544 4.460 -0.000 0.000 0.415 138 C C 1.948 176.746 174.990 -0.320 0.000 1.332 138 C CA -0.086 58.611 59.018 -0.535 0.000 1.874 138 C CB -0.099 27.478 27.740 -0.271 0.000 2.596 138 C HN 1.058 nan 8.230 nan 0.000 0.590 139 K N 3.014 123.146 120.400 -0.446 0.000 2.063 139 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 139 K C 0.932 177.271 176.600 -0.435 0.000 1.048 139 K CA 2.165 58.183 56.287 -0.449 0.000 0.928 139 K CB -0.138 31.978 32.500 -0.640 0.000 0.713 139 K HN 0.895 nan 8.250 nan 0.000 0.442 140 Y N -0.062 120.141 120.300 -0.161 0.000 2.205 140 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 140 Y C 2.660 178.519 175.900 -0.068 0.000 1.119 140 Y CA 1.007 59.046 58.100 -0.102 0.000 1.117 140 Y CB -0.531 37.864 38.460 -0.108 0.000 1.037 140 Y HN 0.344 nan 8.280 nan 0.000 0.510 141 C N -0.311 119.055 119.300 0.109 0.000 2.618 141 C HA 0.228 4.688 4.460 -0.000 0.000 0.264 141 C C 0.868 175.867 174.990 0.016 0.000 1.334 141 C CA -0.095 58.968 59.018 0.075 0.000 1.731 141 C CB -1.316 26.495 27.740 0.120 0.000 1.852 141 C HN 0.657 nan 8.230 nan 0.000 0.566 142 E N 0.087 120.269 120.200 -0.029 0.000 2.883 142 E HA -0.181 4.169 4.350 -0.000 0.000 0.271 142 E C -0.461 176.085 176.600 -0.090 0.000 1.049 142 E CA 0.718 57.080 56.400 -0.064 0.000 0.817 142 E CB -0.834 28.836 29.700 -0.050 0.000 1.407 142 E HN 0.699 nan 8.360 nan 0.000 0.434 143 K N 1.126 121.454 120.400 -0.120 0.000 2.172 143 K HA 0.318 4.638 4.320 -0.000 0.000 0.276 143 K C 0.017 176.300 176.600 -0.527 0.000 1.013 143 K CA -0.261 55.846 56.287 -0.301 0.000 0.913 143 K CB 1.413 33.734 32.500 -0.298 0.000 1.055 143 K HN 0.139 nan 8.250 nan 0.000 0.461 144 E N 2.463 122.341 120.200 -0.536 0.000 2.175 144 E HA 0.388 4.737 4.350 -0.000 0.000 0.278 144 E C -1.160 175.105 176.600 -0.557 0.000 0.969 144 E CA -0.445 55.718 56.400 -0.396 0.000 0.796 144 E CB 0.663 30.263 29.700 -0.167 0.000 1.104 144 E HN 0.276 nan 8.360 nan 0.000 0.395 145 F N 1.113 121.140 119.950 0.127 0.000 2.611 145 F HA 0.326 4.853 4.527 0.000 0.000 0.324 145 F C 0.438 176.282 175.800 0.074 0.000 1.061 145 F CA -1.078 56.980 58.000 0.096 0.000 0.954 145 F CB 1.948 41.014 39.000 0.110 0.000 1.301 145 F HN 0.278 nan 8.300 nan 0.000 0.482 146 S N 0.520 116.377 115.700 0.260 0.000 2.565 146 S HA 0.073 4.543 4.470 -0.000 0.000 0.274 146 S C 1.277 175.986 174.600 0.182 0.000 1.309 146 S CA -0.588 57.726 58.200 0.191 0.000 1.043 146 S CB 0.301 63.580 63.200 0.131 0.000 0.939 146 S HN 0.799 nan 8.310 nan 0.000 0.504 147 H N 4.399 123.473 119.070 0.006 0.000 2.489 147 H HA -0.060 4.496 4.556 -0.000 0.000 0.295 147 H C 0.952 176.240 175.328 -0.067 0.000 1.082 147 H CA 1.752 57.766 56.048 -0.056 0.000 1.295 147 H CB -0.558 29.158 29.762 -0.077 0.000 1.380 147 H HN 0.588 nan 8.280 nan 0.000 0.548 148 N N 0.961 119.527 118.700 -0.223 0.000 2.270 148 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 148 N C 2.093 177.535 175.510 -0.113 0.000 1.016 148 N CA 1.145 54.054 53.050 -0.236 0.000 0.870 148 N CB -0.372 37.996 38.487 -0.198 0.000 0.979 148 N HN 0.290 nan 8.380 nan 0.000 0.431 149 V N 0.410 120.291 119.914 -0.056 0.000 2.446 149 V HA -0.045 4.075 4.120 -0.000 0.000 0.244 149 V C 2.331 178.361 176.094 -0.106 0.000 1.039 149 V CA 0.745 63.013 62.300 -0.054 0.000 1.045 149 V CB -0.352 31.474 31.823 0.006 0.000 0.681 149 V HN 0.036 nan 8.190 nan 0.000 0.459 150 V N -0.277 119.571 119.914 -0.111 0.000 2.427 150 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 150 V C 1.625 177.628 176.094 -0.152 0.000 1.051 150 V CA 1.273 63.457 62.300 -0.193 0.000 1.048 150 V CB -0.493 31.162 31.823 -0.280 0.000 0.666 150 V HN 0.419 nan 8.190 nan 0.000 0.456 151 L N 0.224 121.377 121.223 -0.117 0.000 2.821 151 L HA 0.322 4.662 4.340 -0.000 0.000 0.239 151 L C 1.051 177.883 176.870 -0.063 0.000 1.391 151 L CA 0.299 55.087 54.840 -0.087 0.000 1.231 151 L CB -0.295 41.698 42.059 -0.111 0.000 1.598 151 L HN 0.304 nan 8.230 nan 0.000 0.428 152 A N 0.412 123.196 122.820 -0.060 0.000 1.878 152 A HA 0.347 4.667 4.320 -0.000 0.000 0.188 152 A C 0.259 177.825 177.584 -0.029 0.000 2.104 152 A CA 0.060 52.070 52.037 -0.045 0.000 1.140 152 A CB 0.496 19.462 19.000 -0.056 0.000 1.057 152 A HN 0.443 nan 8.150 nan 0.000 0.646 153 N N 0.000 118.678 118.700 -0.037 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 153 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667