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 3fen_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNXXXXX XXXXXXXXPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI LTMTADDVVC TKVYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.331 177.300 0.052 0.000 1.155 1 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 1 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 2 N N -0.094 118.638 118.700 0.054 0.000 2.372 2 N HA 0.284 5.021 4.740 -0.005 0.000 0.285 2 N C -0.414 175.231 175.510 0.226 0.000 1.008 2 N CA -0.346 52.815 53.050 0.186 0.000 0.880 2 N CB 0.839 39.396 38.487 0.116 0.000 1.239 2 N HN 0.251 nan 8.380 nan 0.000 0.484 3 F N 0.706 120.846 119.950 0.316 0.000 2.802 3 F HA 0.130 4.654 4.527 -0.005 0.000 0.300 3 F C 1.397 177.497 175.800 0.500 0.000 1.168 3 F CA 0.033 58.289 58.000 0.426 0.000 1.433 3 F CB -0.050 39.240 39.000 0.483 0.000 1.115 3 F HN 0.250 nan 8.300 nan 0.000 0.582 4 S N 0.246 116.214 115.700 0.447 0.000 2.558 4 S HA 0.460 4.927 4.470 -0.005 0.000 0.288 4 S C 0.593 175.330 174.600 0.228 0.000 1.318 4 S CA 0.422 58.805 58.200 0.305 0.000 1.056 4 S CB 0.450 63.729 63.200 0.132 0.000 0.853 4 S HN 0.515 nan 8.310 nan 0.000 0.505 5 G N 2.144 111.001 108.800 0.095 0.000 2.340 5 G HA2 0.216 4.173 3.960 -0.005 0.000 0.300 5 G HA3 0.216 4.173 3.960 -0.005 0.000 0.300 5 G C -1.974 172.722 174.900 -0.339 0.000 1.488 5 G CA -1.037 43.835 45.100 -0.380 0.000 0.878 5 G HN 0.507 nan 8.290 nan 0.000 0.618 6 N N 0.326 118.790 118.700 -0.394 0.000 2.462 6 N HA 0.394 5.131 4.740 -0.005 0.000 0.242 6 N C -1.162 174.203 175.510 -0.242 0.000 1.010 6 N CA -0.017 52.922 53.050 -0.185 0.000 0.939 6 N CB 0.843 39.270 38.487 -0.099 0.000 1.127 6 N HN 0.451 nan 8.380 nan 0.000 0.509 7 W N 2.150 123.460 121.300 0.016 0.000 2.478 7 W HA 0.345 5.003 4.660 -0.004 0.000 0.318 7 W C 0.556 177.162 176.519 0.145 0.000 1.062 7 W CA -0.953 56.426 57.345 0.057 0.000 1.210 7 W CB 1.240 30.663 29.460 -0.062 0.000 1.325 7 W HN 0.250 nan 8.180 nan 0.000 0.496 8 K N 3.456 124.113 120.400 0.428 0.000 2.221 8 K HA 0.666 4.983 4.320 -0.005 0.000 0.258 8 K C -0.783 176.007 176.600 0.317 0.000 0.944 8 K CA -0.824 55.653 56.287 0.317 0.000 0.823 8 K CB 2.364 34.957 32.500 0.156 0.000 1.113 8 K HN 0.625 nan 8.250 nan 0.000 0.431 9 I N 4.797 125.461 120.570 0.157 0.000 2.588 9 I HA 0.036 4.203 4.170 -0.005 0.000 0.283 9 I C 0.637 176.668 176.117 -0.144 0.000 1.119 9 I CA -0.324 60.831 61.300 -0.242 0.000 1.419 9 I CB 0.592 38.388 38.000 -0.340 0.000 1.394 9 I HN 0.934 nan 8.210 nan 0.000 0.562 10 I N 3.730 124.182 120.570 -0.196 0.000 4.456 10 I HA 0.409 4.575 4.170 -0.005 0.000 0.329 10 I C 0.015 176.065 176.117 -0.111 0.000 1.313 10 I CA -0.228 61.014 61.300 -0.096 0.000 1.205 10 I CB 0.211 38.193 38.000 -0.030 0.000 1.179 10 I HN 0.344 nan 8.210 nan 0.000 0.419 11 R N 1.188 121.582 120.500 -0.177 0.000 2.668 11 R HA 0.669 5.006 4.340 -0.005 0.000 0.272 11 R C -1.345 174.850 176.300 -0.176 0.000 1.019 11 R CA -0.499 55.522 56.100 -0.132 0.000 0.894 11 R CB 1.977 32.223 30.300 -0.089 0.000 1.228 11 R HN 0.146 nan 8.270 nan 0.000 0.460 12 S N 1.189 116.820 115.700 -0.115 0.000 2.614 12 S HA 0.525 4.991 4.470 -0.005 0.000 0.275 12 S C -1.516 173.066 174.600 -0.031 0.000 1.161 12 S CA -0.581 57.555 58.200 -0.106 0.000 0.969 12 S CB 1.072 64.192 63.200 -0.134 0.000 1.059 12 S HN 0.389 nan 8.310 nan 0.000 0.482 13 E N 2.823 123.021 120.200 -0.004 0.000 2.275 13 E HA 0.393 4.739 4.350 -0.005 0.000 0.270 13 E C -0.233 176.407 176.600 0.068 0.000 0.882 13 E CA -0.491 55.927 56.400 0.030 0.000 0.758 13 E CB 1.556 31.265 29.700 0.015 0.000 1.195 13 E HN 0.812 nan 8.360 nan 0.000 0.419 14 N N 0.778 119.526 118.700 0.081 0.000 2.925 14 N HA -0.227 4.510 4.740 -0.005 0.000 0.244 14 N C 0.348 175.948 175.510 0.149 0.000 1.000 14 N CA 0.540 53.642 53.050 0.087 0.000 0.895 14 N CB -1.364 37.161 38.487 0.063 0.000 1.119 14 N HN 0.468 nan 8.380 nan 0.000 0.569 15 F N 1.498 121.445 119.950 -0.005 0.000 2.134 15 F HA -0.022 4.502 4.527 -0.006 0.000 0.299 15 F C 2.102 177.901 175.800 -0.002 0.000 1.097 15 F CA 1.606 59.605 58.000 -0.003 0.000 1.264 15 F CB -0.013 38.984 39.000 -0.005 0.000 1.001 15 F HN 0.094 nan 8.300 nan 0.000 0.479 16 E N 0.306 120.489 120.200 -0.028 0.000 2.153 16 E HA -0.165 4.182 4.350 -0.005 0.000 0.194 16 E C 2.128 178.655 176.600 -0.121 0.000 0.988 16 E CA 1.036 57.352 56.400 -0.140 0.000 0.811 16 E CB -0.378 29.291 29.700 -0.052 0.000 0.746 16 E HN 0.490 nan 8.360 nan 0.000 0.466 17 E N 0.602 120.770 120.200 -0.053 0.000 2.106 17 E HA -0.131 4.216 4.350 -0.005 0.000 0.192 17 E C 2.256 178.823 176.600 -0.056 0.000 0.984 17 E CA 0.269 56.644 56.400 -0.041 0.000 0.806 17 E CB -0.300 29.395 29.700 -0.009 0.000 0.750 17 E HN 0.171 nan 8.360 nan 0.000 0.458 18 L N 0.811 122.001 121.223 -0.055 0.000 2.017 18 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 18 L C 2.316 179.111 176.870 -0.124 0.000 1.073 18 L CA 1.292 56.102 54.840 -0.049 0.000 0.745 18 L CB -0.372 41.706 42.059 0.032 0.000 0.894 18 L HN 0.057 nan 8.230 nan 0.000 0.432 19 L N -0.695 120.370 121.223 -0.264 0.000 2.083 19 L HA -0.252 4.084 4.340 -0.005 0.000 0.209 19 L C 2.588 179.366 176.870 -0.152 0.000 1.083 19 L CA 1.519 56.194 54.840 -0.277 0.000 0.752 19 L CB -0.575 41.224 42.059 -0.433 0.000 0.899 19 L HN 0.268 nan 8.230 nan 0.000 0.433 20 K N -0.247 120.079 120.400 -0.123 0.000 2.097 20 K HA -0.137 4.180 4.320 -0.005 0.000 0.206 20 K C 1.955 178.520 176.600 -0.057 0.000 1.049 20 K CA 1.582 57.822 56.287 -0.078 0.000 0.933 20 K CB -0.194 32.269 32.500 -0.062 0.000 0.717 20 K HN 0.330 nan 8.250 nan 0.000 0.442 21 V N -1.048 118.835 119.914 -0.052 0.000 2.809 21 V HA -0.096 4.021 4.120 -0.005 0.000 0.256 21 V C 1.698 177.771 176.094 -0.035 0.000 1.080 21 V CA 1.298 63.577 62.300 -0.035 0.000 1.102 21 V CB -0.622 31.187 31.823 -0.024 0.000 0.705 21 V HN 0.175 nan 8.190 nan 0.000 0.475 22 L N 1.081 122.277 121.223 -0.045 0.000 2.492 22 L HA 0.404 4.741 4.340 -0.005 0.000 0.223 22 L C 1.978 178.824 176.870 -0.039 0.000 1.132 22 L CA 0.890 55.706 54.840 -0.039 0.000 0.850 22 L CB -0.426 41.607 42.059 -0.043 0.000 0.966 22 L HN 0.631 nan 8.230 nan 0.000 0.454 23 G N -0.040 108.733 108.800 -0.045 0.000 2.141 23 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.231 23 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.231 23 G C 0.189 175.062 174.900 -0.045 0.000 0.984 23 G CA -0.031 45.045 45.100 -0.039 0.000 0.660 23 G HN 0.077 nan 8.290 nan 0.000 0.525 24 V N 1.561 121.437 119.914 -0.063 0.000 2.649 24 V HA 0.334 4.451 4.120 -0.005 0.000 0.292 24 V C 1.298 177.351 176.094 -0.070 0.000 1.055 24 V CA -0.591 61.668 62.300 -0.069 0.000 1.023 24 V CB 1.529 33.292 31.823 -0.099 0.000 0.992 24 V HN 0.489 nan 8.190 nan 0.000 0.480 40 A N 0.595 123.482 122.820 0.112 0.000 2.380 40 A HA 0.837 5.154 4.320 -0.005 0.000 0.315 40 A C -1.030 176.590 177.584 0.060 0.000 1.101 40 A CA -0.697 51.421 52.037 0.135 0.000 0.771 40 A CB 1.885 20.942 19.000 0.096 0.000 1.287 40 A HN 0.301 nan 8.150 nan 0.000 0.436 41 V N 1.510 121.447 119.914 0.040 0.000 2.577 41 V HA 0.408 4.525 4.120 -0.005 0.000 0.303 41 V C -0.651 175.502 176.094 0.099 0.000 1.042 41 V CA -0.457 61.805 62.300 -0.062 0.000 0.872 41 V CB 1.730 33.333 31.823 -0.366 0.000 0.998 41 V HN 0.986 nan 8.190 nan 0.000 0.423 42 E N 4.977 125.214 120.200 0.061 0.000 2.176 42 E HA 0.664 5.011 4.350 -0.005 0.000 0.267 42 E C -1.224 175.452 176.600 0.127 0.000 0.893 42 E CA -0.456 56.023 56.400 0.132 0.000 0.761 42 E CB 2.590 32.360 29.700 0.116 0.000 1.133 42 E HN 0.527 nan 8.360 nan 0.000 0.409 43 I N 2.586 123.311 120.570 0.259 0.000 2.509 43 I HA 0.359 4.526 4.170 -0.005 0.000 0.293 43 I C -0.442 175.832 176.117 0.261 0.000 1.020 43 I CA -0.827 60.632 61.300 0.264 0.000 1.088 43 I CB 1.869 40.111 38.000 0.404 0.000 1.267 43 I HN 0.270 nan 8.210 nan 0.000 0.430 44 K N 6.173 126.719 120.400 0.243 0.000 2.463 44 K HA 0.397 4.714 4.320 -0.005 0.000 0.255 44 K C -1.229 175.361 176.600 -0.018 0.000 0.942 44 K CA -0.563 55.803 56.287 0.132 0.000 0.814 44 K CB 1.759 34.332 32.500 0.121 0.000 1.122 44 K HN 0.624 nan 8.250 nan 0.000 0.425 45 Q N 3.611 123.343 119.800 -0.114 0.000 2.333 45 Q HA 0.227 4.563 4.340 -0.005 0.000 0.267 45 Q C -1.568 174.269 176.000 -0.272 0.000 1.012 45 Q CA -0.545 54.986 55.803 -0.452 0.000 0.824 45 Q CB 1.788 30.221 28.738 -0.509 0.000 1.290 45 Q HN 0.697 nan 8.270 nan 0.000 0.449 46 E N 3.441 123.458 120.200 -0.305 0.000 2.279 46 E HA 0.441 4.788 4.350 -0.005 0.000 0.252 46 E C 0.047 176.564 176.600 -0.139 0.000 0.894 46 E CA 0.209 56.514 56.400 -0.158 0.000 0.785 46 E CB 0.760 30.392 29.700 -0.114 0.000 1.237 46 E HN 0.968 nan 8.360 nan 0.000 0.418 47 G N 4.678 113.434 108.800 -0.074 0.000 2.591 47 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.298 47 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.298 47 G C 0.460 175.391 174.900 0.053 0.000 1.195 47 G CA 0.428 45.531 45.100 0.005 0.000 0.989 47 G HN 0.644 nan 8.290 nan 0.000 0.551 48 D N 1.412 121.895 120.400 0.138 0.000 2.328 48 D HA 0.287 4.924 4.640 -0.005 0.000 0.221 48 D C 0.888 177.289 176.300 0.167 0.000 1.072 48 D CA 0.909 55.094 54.000 0.308 0.000 0.850 48 D CB 0.103 41.107 40.800 0.340 0.000 0.922 48 D HN 0.329 nan 8.370 nan 0.000 0.516 49 T N 0.443 114.943 114.554 -0.090 0.000 2.795 49 T HA 0.442 4.789 4.350 -0.005 0.000 0.282 49 T C -0.334 174.095 174.700 -0.452 0.000 0.980 49 T CA -0.327 61.680 62.100 -0.155 0.000 1.012 49 T CB 0.870 69.670 68.868 -0.113 0.000 0.936 49 T HN -0.205 nan 8.240 nan 0.000 0.457 50 F N 2.071 121.698 119.950 -0.540 0.000 2.551 50 F HA 0.519 5.043 4.527 -0.005 0.000 0.316 50 F C -0.577 174.943 175.800 -0.467 0.000 1.089 50 F CA -1.262 56.366 58.000 -0.620 0.000 0.915 50 F CB 1.643 39.880 39.000 -1.272 0.000 1.186 50 F HN 0.524 nan 8.300 nan 0.000 0.456 51 Y N 4.316 124.523 120.300 -0.155 0.000 2.350 51 Y HA 0.767 5.314 4.550 -0.005 0.000 0.338 51 Y C -1.447 174.448 175.900 -0.008 0.000 0.961 51 Y CA -1.286 56.760 58.100 -0.090 0.000 1.100 51 Y CB 0.978 39.400 38.460 -0.063 0.000 1.179 51 Y HN 0.463 nan 8.280 nan 0.000 0.454 52 I N 7.105 127.342 120.570 -0.556 0.000 2.447 52 I HA 0.372 4.539 4.170 -0.005 0.000 0.287 52 I C -1.046 174.699 176.117 -0.620 0.000 1.023 52 I CA -0.972 60.053 61.300 -0.457 0.000 1.083 52 I CB 1.995 39.877 38.000 -0.198 0.000 1.245 52 I HN 0.541 nan 8.210 nan 0.000 0.434 53 K N 5.292 125.370 120.400 -0.537 0.000 2.307 53 K HA 0.568 4.885 4.320 -0.005 0.000 0.263 53 K C -0.624 175.875 176.600 -0.170 0.000 0.973 53 K CA -0.332 55.757 56.287 -0.331 0.000 0.846 53 K CB 1.516 33.901 32.500 -0.192 0.000 1.100 53 K HN 0.718 nan 8.250 nan 0.000 0.438 54 T N 0.251 114.723 114.554 -0.137 0.000 2.807 54 T HA 0.592 4.939 4.350 -0.005 0.000 0.279 54 T C -0.496 174.176 174.700 -0.046 0.000 0.993 54 T CA -0.762 61.277 62.100 -0.102 0.000 0.970 54 T CB 1.387 70.172 68.868 -0.140 0.000 0.950 54 T HN 0.511 nan 8.240 nan 0.000 0.441 55 S N 1.402 117.093 115.700 -0.015 0.000 2.564 55 S HA 0.863 5.330 4.470 -0.005 0.000 0.274 55 S C -0.138 174.474 174.600 0.020 0.000 1.124 55 S CA -0.645 57.559 58.200 0.007 0.000 0.869 55 S CB 1.717 64.927 63.200 0.017 0.000 1.105 55 S HN 1.220 nan 8.310 nan 0.000 0.472 56 T N -2.458 112.110 114.554 0.024 0.000 2.718 56 T HA 0.495 4.842 4.350 -0.005 0.000 0.267 56 T C 1.132 175.850 174.700 0.029 0.000 0.957 56 T CA 0.175 62.293 62.100 0.029 0.000 1.025 56 T CB 0.696 69.585 68.868 0.034 0.000 1.355 56 T HN 0.714 nan 8.240 nan 0.000 0.572 57 T N -0.431 114.141 114.554 0.029 0.000 2.915 57 T HA -0.066 4.281 4.350 -0.005 0.000 0.269 57 T C 1.498 176.213 174.700 0.025 0.000 1.071 57 T CA 1.812 63.927 62.100 0.026 0.000 1.132 57 T CB -0.744 68.139 68.868 0.024 0.000 0.878 57 T HN 0.795 nan 8.240 nan 0.000 0.479 58 V N -2.575 117.354 119.914 0.026 0.000 3.556 58 V HA 0.578 4.695 4.120 -0.005 0.000 0.287 58 V C 0.485 176.594 176.094 0.025 0.000 1.422 58 V CA -0.619 61.696 62.300 0.024 0.000 1.038 58 V CB -0.262 31.575 31.823 0.024 0.000 0.850 58 V HN 0.150 nan 8.190 nan 0.000 0.437 59 R N -0.392 120.123 120.500 0.026 0.000 2.740 59 R HA 0.762 5.099 4.340 -0.005 0.000 0.273 59 R C -1.119 175.194 176.300 0.021 0.000 0.998 59 R CA -0.074 56.041 56.100 0.025 0.000 0.900 59 R CB 2.229 32.546 30.300 0.028 0.000 1.223 59 R HN 0.236 nan 8.270 nan 0.000 0.466 60 T N 0.391 114.957 114.554 0.020 0.000 2.923 60 T HA 0.579 4.925 4.350 -0.005 0.000 0.311 60 T C -1.421 173.286 174.700 0.012 0.000 1.183 60 T CA -0.311 61.798 62.100 0.015 0.000 1.020 60 T CB 1.886 70.768 68.868 0.024 0.000 1.165 60 T HN 0.528 nan 8.240 nan 0.000 0.482 61 T N 3.473 118.024 114.554 -0.004 0.000 2.916 61 T HA 0.590 4.937 4.350 -0.005 0.000 0.305 61 T C -1.445 173.234 174.700 -0.035 0.000 1.119 61 T CA -0.827 61.269 62.100 -0.007 0.000 1.008 61 T CB 1.816 70.674 68.868 -0.017 0.000 1.129 61 T HN 0.635 nan 8.240 nan 0.000 0.480 62 E N 1.785 121.977 120.200 -0.014 0.000 2.272 62 E HA 0.652 4.998 4.350 -0.005 0.000 0.269 62 E C -0.721 175.874 176.600 -0.008 0.000 0.877 62 E CA -0.847 55.515 56.400 -0.064 0.000 0.755 62 E CB 2.370 32.114 29.700 0.072 0.000 1.192 62 E HN 0.655 nan 8.360 nan 0.000 0.422 63 I N -0.552 119.979 120.570 -0.065 0.000 2.785 63 I HA 0.616 4.783 4.170 -0.005 0.000 0.302 63 I C -0.922 175.218 176.117 0.038 0.000 1.069 63 I CA -0.913 60.430 61.300 0.071 0.000 1.045 63 I CB 2.191 40.310 38.000 0.200 0.000 1.236 63 I HN 0.247 nan 8.210 nan 0.000 0.429 64 N N 4.350 123.088 118.700 0.062 0.000 2.352 64 N HA 0.639 5.376 4.740 -0.005 0.000 0.291 64 N C -1.611 173.830 175.510 -0.115 0.000 1.040 64 N CA -0.202 52.846 53.050 -0.004 0.000 0.864 64 N CB 2.604 41.139 38.487 0.079 0.000 1.440 64 N HN 0.713 nan 8.380 nan 0.000 0.483 65 F N -0.524 119.253 119.950 -0.288 0.000 2.713 65 F HA 0.578 5.103 4.527 -0.004 0.000 0.311 65 F C -1.060 174.653 175.800 -0.145 0.000 1.141 65 F CA -1.119 56.601 58.000 -0.466 0.000 0.939 65 F CB 1.562 39.769 39.000 -1.323 0.000 1.325 65 F HN 0.081 nan 8.300 nan 0.000 0.453 66 K N 1.750 122.252 120.400 0.170 0.000 2.316 66 K HA 0.702 5.019 4.320 -0.005 0.000 0.251 66 K C -1.398 175.373 176.600 0.284 0.000 0.934 66 K CA -0.925 55.476 56.287 0.189 0.000 0.802 66 K CB 2.268 34.838 32.500 0.116 0.000 1.171 66 K HN 0.734 nan 8.250 nan 0.000 0.426 67 V N 3.181 123.246 119.914 0.252 0.000 2.599 67 V HA 0.144 4.261 4.120 -0.005 0.000 0.300 67 V C 1.323 177.460 176.094 0.072 0.000 1.034 67 V CA 1.726 64.069 62.300 0.072 0.000 1.115 67 V CB 0.575 32.333 31.823 -0.108 0.000 0.934 67 V HN 1.151 nan 8.190 nan 0.000 0.485 68 G N 3.828 112.637 108.800 0.015 0.000 2.176 68 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.253 68 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.253 68 G C -0.051 174.884 174.900 0.058 0.000 0.979 68 G CA 0.155 45.272 45.100 0.030 0.000 0.641 68 G HN 0.705 nan 8.290 nan 0.000 0.530 69 E N 0.709 120.971 120.200 0.103 0.000 2.199 69 E HA 0.421 4.768 4.350 -0.005 0.000 0.265 69 E C -0.320 176.390 176.600 0.184 0.000 0.882 69 E CA -0.732 55.741 56.400 0.121 0.000 0.759 69 E CB 1.559 31.337 29.700 0.129 0.000 1.148 69 E HN 0.488 nan 8.360 nan 0.000 0.412 70 E N 2.344 122.617 120.200 0.120 0.000 2.413 70 E HA 0.161 4.508 4.350 -0.005 0.000 0.263 70 E C -0.583 176.153 176.600 0.227 0.000 1.015 70 E CA 0.375 56.830 56.400 0.091 0.000 0.916 70 E CB 0.342 30.041 29.700 -0.003 0.000 0.947 70 E HN 0.282 nan 8.360 nan 0.000 0.440 71 F N -0.958 118.985 119.950 -0.010 0.000 2.664 71 F HA 0.509 5.033 4.527 -0.005 0.000 0.317 71 F C -0.671 175.137 175.800 0.013 0.000 1.108 71 F CA -1.472 56.545 58.000 0.028 0.000 0.957 71 F CB 1.063 40.115 39.000 0.087 0.000 1.365 71 F HN 0.286 nan 8.300 nan 0.000 0.475 72 E N 0.683 120.944 120.200 0.101 0.000 2.179 72 E HA 0.511 4.858 4.350 -0.005 0.000 0.275 72 E C -0.978 175.673 176.600 0.085 0.000 0.945 72 E CA -0.354 56.036 56.400 -0.018 0.000 0.792 72 E CB 1.769 31.486 29.700 0.028 0.000 1.125 72 E HN 0.871 nan 8.360 nan 0.000 0.397 73 E N 2.974 123.165 120.200 -0.014 0.000 2.245 73 E HA 0.369 4.716 4.350 -0.005 0.000 0.199 73 E C -0.793 175.822 176.600 0.024 0.000 0.951 73 E CA -0.906 55.541 56.400 0.080 0.000 0.866 73 E CB 1.133 30.940 29.700 0.178 0.000 2.026 73 E HN 0.386 nan 8.360 nan 0.000 0.436 74 Q N 0.350 120.171 119.800 0.036 0.000 2.456 74 Q HA 0.359 4.696 4.340 -0.005 0.000 0.283 74 Q C -0.942 175.074 176.000 0.026 0.000 1.084 74 Q CA -0.807 55.008 55.803 0.020 0.000 0.801 74 Q CB 2.499 31.252 28.738 0.023 0.000 1.434 74 Q HN 0.740 nan 8.270 nan 0.000 0.419 75 T N -2.631 111.934 114.554 0.019 0.000 2.726 75 T HA 0.138 4.485 4.350 -0.005 0.000 0.294 75 T C 1.358 176.080 174.700 0.037 0.000 1.013 75 T CA -0.605 61.515 62.100 0.032 0.000 0.996 75 T CB 0.404 69.283 68.868 0.018 0.000 1.016 75 T HN 0.313 nan 8.240 nan 0.000 0.529 76 V N 1.832 121.778 119.914 0.053 0.000 2.392 76 V HA -0.142 3.975 4.120 -0.005 0.000 0.249 76 V C 2.341 178.465 176.094 0.049 0.000 1.059 76 V CA 2.353 64.697 62.300 0.073 0.000 1.051 76 V CB -0.868 31.023 31.823 0.113 0.000 0.658 76 V HN 1.058 nan 8.190 nan 0.000 0.455 77 D N -0.854 119.559 120.400 0.022 0.000 2.328 77 D HA 0.169 4.806 4.640 -0.005 0.000 0.221 77 D C 1.435 177.739 176.300 0.006 0.000 1.072 77 D CA 0.930 54.932 54.000 0.003 0.000 0.850 77 D CB 0.466 41.258 40.800 -0.014 0.000 0.922 77 D HN 0.508 nan 8.370 nan 0.000 0.516 78 G N 0.892 109.700 108.800 0.014 0.000 2.159 78 G HA2 -0.266 3.690 3.960 -0.005 0.000 0.227 78 G HA3 -0.266 3.690 3.960 -0.005 0.000 0.227 78 G C 0.097 175.002 174.900 0.008 0.000 0.986 78 G CA -0.431 44.677 45.100 0.013 0.000 0.651 78 G HN 0.396 nan 8.290 nan 0.000 0.523 79 R N 0.996 121.498 120.500 0.003 0.000 2.308 79 R HA 0.454 4.790 4.340 -0.005 0.000 0.305 79 R C -2.491 173.806 176.300 -0.005 0.000 1.053 79 R CA -1.782 54.316 56.100 -0.003 0.000 0.957 79 R CB 0.744 31.039 30.300 -0.008 0.000 1.022 79 R HN 0.088 nan 8.270 nan 0.000 0.461 80 P HA -0.054 nan 4.420 nan 0.000 0.266 80 P C -0.554 176.728 177.300 -0.030 0.000 1.195 80 P CA -0.241 62.852 63.100 -0.012 0.000 0.768 80 P CB 0.473 32.169 31.700 -0.008 0.000 0.838 81 C N 1.072 120.341 119.300 -0.051 0.000 3.241 81 C HA 0.751 5.207 4.460 -0.005 0.000 0.312 81 C C -0.772 174.135 174.990 -0.140 0.000 1.350 81 C CA -1.246 57.721 59.018 -0.085 0.000 1.415 81 C CB 1.659 29.347 27.740 -0.087 0.000 1.770 81 C HN 0.623 nan 8.230 nan 0.000 0.466 82 K N 1.744 122.045 120.400 -0.166 0.000 2.183 82 K HA 0.752 5.069 4.320 -0.005 0.000 0.274 82 K C -0.568 175.818 176.600 -0.357 0.000 1.009 82 K CA 0.076 56.220 56.287 -0.239 0.000 0.888 82 K CB 1.409 33.813 32.500 -0.160 0.000 1.078 82 K HN 0.679 nan 8.250 nan 0.000 0.459 83 S N 2.143 117.460 115.700 -0.638 0.000 2.600 83 S HA 0.611 5.078 4.470 -0.005 0.000 0.300 83 S C -1.530 172.667 174.600 -0.671 0.000 1.087 83 S CA -0.904 56.833 58.200 -0.771 0.000 0.965 83 S CB 1.251 63.718 63.200 -1.221 0.000 1.089 83 S HN 0.588 nan 8.310 nan 0.000 0.496 84 L N 2.340 123.297 121.223 -0.442 0.000 2.516 84 L HA 0.631 4.968 4.340 -0.005 0.000 0.267 84 L C -1.513 175.161 176.870 -0.327 0.000 0.957 84 L CA -0.375 54.320 54.840 -0.242 0.000 0.860 84 L CB 1.571 43.517 42.059 -0.188 0.000 1.265 84 L HN 0.468 nan 8.230 nan 0.000 0.403 85 V N 5.034 124.763 119.914 -0.308 0.000 2.472 85 V HA 0.621 4.738 4.120 -0.005 0.000 0.290 85 V C -0.192 175.672 176.094 -0.383 0.000 1.037 85 V CA -0.576 61.412 62.300 -0.521 0.000 0.908 85 V CB 1.665 33.039 31.823 -0.748 0.000 0.985 85 V HN 0.837 nan 8.190 nan 0.000 0.454 86 K N 2.591 122.751 120.400 -0.400 0.000 2.385 86 K HA 0.550 4.867 4.320 -0.005 0.000 0.248 86 K C -1.526 174.895 176.600 -0.298 0.000 0.955 86 K CA -0.918 55.206 56.287 -0.270 0.000 0.816 86 K CB 1.779 34.197 32.500 -0.137 0.000 1.250 86 K HN 0.455 nan 8.250 nan 0.000 0.434 87 W N 1.788 123.073 121.300 -0.025 0.000 2.266 87 W HA 0.173 4.829 4.660 -0.006 0.000 0.317 87 W C 1.040 177.557 176.519 -0.004 0.000 1.310 87 W CA -0.202 57.144 57.345 0.002 0.000 1.207 87 W CB 1.048 30.538 29.460 0.049 0.000 1.199 87 W HN 0.749 nan 8.180 nan 0.000 0.544 88 E N 1.256 121.615 120.200 0.266 0.000 2.216 88 E HA -0.025 4.321 4.350 -0.005 0.000 0.192 88 E C 0.646 177.350 176.600 0.173 0.000 0.973 88 E CA 0.741 57.237 56.400 0.160 0.000 0.851 88 E CB 0.540 30.301 29.700 0.102 0.000 0.804 88 E HN 0.449 nan 8.360 nan 0.000 0.477 89 S N -0.944 114.899 115.700 0.238 0.000 2.727 89 S HA 0.072 4.539 4.470 -0.005 0.000 0.278 89 S C 0.498 175.170 174.600 0.119 0.000 1.186 89 S CA -0.651 57.636 58.200 0.146 0.000 0.836 89 S CB 1.012 64.279 63.200 0.113 0.000 1.186 89 S HN 0.149 nan 8.310 nan 0.000 0.499 90 E N 0.899 121.095 120.200 -0.007 0.000 2.338 90 E HA -0.125 4.222 4.350 -0.005 0.000 0.197 90 E C 0.931 177.518 176.600 -0.021 0.000 1.007 90 E CA 1.470 57.779 56.400 -0.151 0.000 0.849 90 E CB -0.521 29.098 29.700 -0.134 0.000 0.774 90 E HN 0.647 nan 8.360 nan 0.000 0.506 91 N N 0.727 119.520 118.700 0.154 0.000 2.200 91 N HA 0.066 4.803 4.740 -0.005 0.000 0.224 91 N C -0.677 175.137 175.510 0.507 0.000 1.179 91 N CA -0.222 52.986 53.050 0.264 0.000 0.877 91 N CB 0.701 39.246 38.487 0.096 0.000 1.072 91 N HN 0.054 nan 8.380 nan 0.000 0.519 92 K N 0.868 121.605 120.400 0.562 0.000 2.553 92 K HA 0.388 4.705 4.320 -0.005 0.000 0.250 92 K C -1.358 175.486 176.600 0.408 0.000 0.953 92 K CA -0.411 56.149 56.287 0.456 0.000 0.800 92 K CB 1.710 34.364 32.500 0.256 0.000 1.243 92 K HN -0.043 nan 8.250 nan 0.000 0.435 93 M N 3.223 122.893 119.600 0.117 0.000 2.508 93 M HA 0.485 4.962 4.480 -0.005 0.000 0.327 93 M C -0.859 175.283 176.300 -0.265 0.000 1.160 93 M CA -1.267 53.878 55.300 -0.258 0.000 0.980 93 M CB 2.136 34.309 32.600 -0.712 0.000 1.693 93 M HN 0.197 nan 8.290 nan 0.000 0.452 94 V N 1.068 120.758 119.914 -0.373 0.000 2.656 94 V HA 0.428 4.545 4.120 -0.005 0.000 0.307 94 V C -1.183 174.510 176.094 -0.669 0.000 1.051 94 V CA -0.818 61.230 62.300 -0.419 0.000 0.893 94 V CB 2.048 33.729 31.823 -0.238 0.000 0.999 94 V HN 1.040 nan 8.190 nan 0.000 0.426 95 C N 5.366 124.088 119.300 -0.964 0.000 2.345 95 C HA 0.709 5.166 4.460 -0.005 0.000 0.323 95 C C 0.060 174.610 174.990 -0.732 0.000 1.276 95 C CA -0.495 57.853 59.018 -1.117 0.000 1.543 95 C CB 0.283 26.678 27.740 -2.241 0.000 2.211 95 C HN 1.058 nan 8.230 nan 0.000 0.493 96 E N 5.195 125.097 120.200 -0.497 0.000 2.191 96 E HA 0.558 4.905 4.350 -0.005 0.000 0.278 96 E C -1.081 175.331 176.600 -0.312 0.000 0.972 96 E CA -0.476 55.727 56.400 -0.328 0.000 0.804 96 E CB 1.219 30.777 29.700 -0.237 0.000 1.110 96 E HN 0.756 nan 8.360 nan 0.000 0.394 97 Q N 1.838 121.502 119.800 -0.226 0.000 2.365 97 Q HA 0.432 4.769 4.340 -0.005 0.000 0.269 97 Q C -1.164 174.752 176.000 -0.140 0.000 1.061 97 Q CA -0.945 54.743 55.803 -0.192 0.000 0.816 97 Q CB 2.542 31.208 28.738 -0.121 0.000 1.325 97 Q HN 0.411 nan 8.270 nan 0.000 0.446 98 K N 1.822 122.140 120.400 -0.136 0.000 2.471 98 K HA 0.421 4.737 4.320 -0.005 0.000 0.252 98 K C -1.012 175.538 176.600 -0.083 0.000 0.938 98 K CA -0.496 55.732 56.287 -0.098 0.000 0.796 98 K CB 1.807 34.249 32.500 -0.097 0.000 1.161 98 K HN 0.424 nan 8.250 nan 0.000 0.425 99 L N 4.351 125.538 121.223 -0.061 0.000 2.485 99 L HA 0.003 4.340 4.340 -0.005 0.000 0.275 99 L C 1.329 178.172 176.870 -0.046 0.000 1.207 99 L CA 0.080 54.892 54.840 -0.048 0.000 0.855 99 L CB 0.312 42.350 42.059 -0.035 0.000 1.114 99 L HN 0.638 nan 8.230 nan 0.000 0.485 100 L N 1.980 123.178 121.223 -0.041 0.000 2.179 100 L HA 0.038 4.375 4.340 -0.005 0.000 0.208 100 L C 0.634 177.489 176.870 -0.025 0.000 1.096 100 L CA 1.129 55.948 54.840 -0.034 0.000 0.779 100 L CB -0.205 41.836 42.059 -0.029 0.000 0.922 100 L HN 0.585 nan 8.230 nan 0.000 0.443 101 K N -0.617 119.770 120.400 -0.022 0.000 2.427 101 K HA 0.551 4.868 4.320 -0.005 0.000 0.252 101 K C -0.193 176.396 176.600 -0.018 0.000 0.931 101 K CA -0.024 56.252 56.287 -0.018 0.000 0.793 101 K CB 2.469 34.962 32.500 -0.013 0.000 1.211 101 K HN 0.077 nan 8.250 nan 0.000 0.426 102 G N 1.711 110.501 108.800 -0.017 0.000 2.698 102 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.225 102 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.225 102 G C -1.086 173.803 174.900 -0.019 0.000 1.345 102 G CA -0.723 44.367 45.100 -0.016 0.000 0.871 102 G HN 0.481 nan 8.290 nan 0.000 0.540 103 E N -0.363 119.826 120.200 -0.018 0.000 2.320 103 E HA 0.783 5.130 4.350 -0.005 0.000 0.264 103 E C 0.455 177.044 176.600 -0.019 0.000 0.923 103 E CA 0.084 56.472 56.400 -0.019 0.000 0.796 103 E CB 1.828 31.517 29.700 -0.017 0.000 1.262 103 E HN 1.957 nan 8.360 nan 0.000 0.428 104 G N 0.631 109.419 108.800 -0.020 0.000 2.313 104 G HA2 0.345 4.302 3.960 -0.005 0.000 0.296 104 G HA3 0.345 4.302 3.960 -0.005 0.000 0.296 104 G C -2.934 171.954 174.900 -0.020 0.000 1.356 104 G CA -0.886 44.203 45.100 -0.019 0.000 0.833 104 G HN 0.306 nan 8.290 nan 0.000 0.552 105 P HA 0.299 nan 4.420 nan 0.000 0.269 105 P C -0.345 176.943 177.300 -0.020 0.000 1.215 105 P CA -0.286 62.803 63.100 -0.017 0.000 0.780 105 P CB 0.663 32.355 31.700 -0.014 0.000 0.898 106 K N 1.543 121.929 120.400 -0.022 0.000 2.379 106 K HA 0.257 4.574 4.320 -0.005 0.000 0.284 106 K C -0.224 176.362 176.600 -0.023 0.000 1.044 106 K CA -0.096 56.173 56.287 -0.030 0.000 0.974 106 K CB 0.013 32.493 32.500 -0.033 0.000 0.962 106 K HN 0.611 nan 8.250 nan 0.000 0.474 107 T N 0.280 114.819 114.554 -0.026 0.000 2.912 107 T HA 0.646 4.993 4.350 -0.005 0.000 0.288 107 T C -0.522 174.160 174.700 -0.029 0.000 1.030 107 T CA -0.827 61.270 62.100 -0.006 0.000 1.020 107 T CB 1.648 70.525 68.868 0.016 0.000 1.056 107 T HN 0.594 nan 8.240 nan 0.000 0.480 108 S N 0.672 116.372 115.700 0.000 0.000 2.643 108 S HA 0.835 5.302 4.470 -0.005 0.000 0.270 108 S C -1.715 172.936 174.600 0.085 0.000 1.166 108 S CA -1.195 56.966 58.200 -0.064 0.000 0.815 108 S CB 1.453 64.582 63.200 -0.119 0.000 1.139 108 S HN 1.308 nan 8.310 nan 0.000 0.472 109 W N 0.126 121.371 121.300 -0.092 0.000 3.118 109 W HA 0.715 5.374 4.660 -0.002 0.000 0.328 109 W C -1.519 174.936 176.519 -0.106 0.000 1.239 109 W CA -0.514 56.781 57.345 -0.083 0.000 1.176 109 W CB 0.785 30.194 29.460 -0.085 0.000 1.433 109 W HN 1.104 nan 8.180 nan 0.000 0.562 110 T N -0.358 114.384 114.554 0.314 0.000 2.906 110 T HA 0.799 5.145 4.350 -0.005 0.000 0.295 110 T C -1.418 173.454 174.700 0.285 0.000 1.061 110 T CA -0.830 61.374 62.100 0.174 0.000 1.000 110 T CB 2.426 71.334 68.868 0.067 0.000 1.103 110 T HN 0.532 nan 8.240 nan 0.000 0.486 111 L N 1.178 122.528 121.223 0.211 0.000 2.408 111 L HA 0.707 5.044 4.340 -0.005 0.000 0.268 111 L C -0.507 176.551 176.870 0.313 0.000 0.986 111 L CA -0.686 54.275 54.840 0.201 0.000 0.820 111 L CB 2.283 44.406 42.059 0.106 0.000 1.303 111 L HN 0.883 nan 8.230 nan 0.000 0.411 112 E N 3.226 123.626 120.200 0.333 0.000 2.340 112 E HA 0.563 4.910 4.350 -0.005 0.000 0.273 112 E C -1.876 174.824 176.600 0.167 0.000 0.891 112 E CA -0.674 55.923 56.400 0.329 0.000 0.757 112 E CB 2.620 32.430 29.700 0.183 0.000 1.231 112 E HN 0.481 nan 8.360 nan 0.000 0.439 113 L N 3.474 124.697 121.223 -0.000 0.000 2.313 113 L HA 0.416 4.753 4.340 -0.005 0.000 0.283 113 L C 0.208 177.042 176.870 -0.060 0.000 1.013 113 L CA -0.550 54.177 54.840 -0.187 0.000 0.816 113 L CB 1.840 43.567 42.059 -0.553 0.000 1.236 113 L HN 0.747 nan 8.230 nan 0.000 0.419 114 T N -0.905 113.641 114.554 -0.013 0.000 2.847 114 T HA 0.089 4.436 4.350 -0.005 0.000 0.279 114 T C 0.825 175.533 174.700 0.013 0.000 0.984 114 T CA -0.541 61.568 62.100 0.014 0.000 0.988 114 T CB 1.109 69.997 68.868 0.032 0.000 1.040 114 T HN 0.559 nan 8.240 nan 0.000 0.528 115 N N 0.115 118.824 118.700 0.015 0.000 2.381 115 N HA -0.085 4.652 4.740 -0.005 0.000 0.182 115 N C 0.849 176.373 175.510 0.022 0.000 1.025 115 N CA 0.903 53.961 53.050 0.013 0.000 0.888 115 N CB -0.271 38.223 38.487 0.011 0.000 0.965 115 N HN 0.599 nan 8.380 nan 0.000 0.438 116 D N -0.857 119.562 120.400 0.033 0.000 2.336 116 D HA 0.187 4.824 4.640 -0.005 0.000 0.228 116 D C 0.679 177.021 176.300 0.069 0.000 1.120 116 D CA 0.445 54.470 54.000 0.042 0.000 0.839 116 D CB -0.104 40.719 40.800 0.038 0.000 0.932 116 D HN 0.375 nan 8.370 nan 0.000 0.509 117 G N 1.617 110.470 108.800 0.089 0.000 2.137 117 G HA2 -0.276 3.680 3.960 -0.005 0.000 0.237 117 G HA3 -0.276 3.680 3.960 -0.005 0.000 0.237 117 G C 0.000 175.073 174.900 0.287 0.000 1.002 117 G CA -0.206 44.993 45.100 0.166 0.000 0.702 117 G HN 0.292 nan 8.290 nan 0.000 0.515 118 E N -0.846 119.469 120.200 0.192 0.000 2.266 118 E HA 0.675 5.022 4.350 -0.005 0.000 0.277 118 E C -0.018 176.614 176.600 0.053 0.000 1.018 118 E CA -0.784 55.733 56.400 0.195 0.000 0.840 118 E CB 1.846 31.613 29.700 0.111 0.000 1.082 118 E HN 0.264 nan 8.360 nan 0.000 0.395 119 L N 3.785 124.954 121.223 -0.091 0.000 2.296 119 L HA 0.475 4.812 4.340 -0.005 0.000 0.286 119 L C -1.389 175.457 176.870 -0.040 0.000 1.023 119 L CA -0.114 54.525 54.840 -0.335 0.000 0.812 119 L CB 0.704 42.087 42.059 -1.127 0.000 1.223 119 L HN 0.522 nan 8.230 nan 0.000 0.421 120 I N 6.092 126.668 120.570 0.010 0.000 2.355 120 I HA 0.316 4.483 4.170 -0.005 0.000 0.288 120 I C -0.883 175.286 176.117 0.087 0.000 0.999 120 I CA -0.743 60.597 61.300 0.067 0.000 1.163 120 I CB 1.710 39.745 38.000 0.058 0.000 1.316 120 I HN 0.465 nan 8.210 nan 0.000 0.454 121 L N 7.544 128.836 121.223 0.115 0.000 2.295 121 L HA 0.629 4.966 4.340 -0.005 0.000 0.285 121 L C 0.146 177.069 176.870 0.088 0.000 1.035 121 L CA 0.317 55.214 54.840 0.095 0.000 0.806 121 L CB 1.626 43.739 42.059 0.091 0.000 1.214 121 L HN 0.705 nan 8.230 nan 0.000 0.426 122 T N 2.876 117.496 114.554 0.110 0.000 2.885 122 T HA 0.755 5.102 4.350 -0.005 0.000 0.285 122 T C -0.359 174.425 174.700 0.140 0.000 1.019 122 T CA -0.794 61.366 62.100 0.101 0.000 1.010 122 T CB 1.220 70.138 68.868 0.083 0.000 1.022 122 T HN 0.610 nan 8.240 nan 0.000 0.466 123 M N 2.639 122.314 119.600 0.124 0.000 2.464 123 M HA 0.533 5.010 4.480 -0.005 0.000 0.308 123 M C -0.406 175.963 176.300 0.114 0.000 1.127 123 M CA -0.756 54.635 55.300 0.151 0.000 0.913 123 M CB 2.833 35.525 32.600 0.154 0.000 1.689 123 M HN 0.975 nan 8.290 nan 0.000 0.445 124 T N -0.303 114.309 114.554 0.097 0.000 2.893 124 T HA 0.919 5.266 4.350 -0.005 0.000 0.291 124 T C -1.014 173.713 174.700 0.045 0.000 1.028 124 T CA -0.854 61.280 62.100 0.058 0.000 0.995 124 T CB 2.029 70.916 68.868 0.032 0.000 1.051 124 T HN 0.816 nan 8.240 nan 0.000 0.470 125 A N 2.986 125.824 122.820 0.029 0.000 2.446 125 A HA 0.698 5.014 4.320 -0.005 0.000 0.282 125 A C 0.170 177.756 177.584 0.003 0.000 1.102 125 A CA -0.576 51.469 52.037 0.014 0.000 0.737 125 A CB 0.350 19.357 19.000 0.012 0.000 1.212 125 A HN 0.948 nan 8.150 nan 0.000 0.434 126 D N 1.156 121.553 120.400 -0.004 0.000 3.740 126 D HA -0.212 4.425 4.640 -0.005 0.000 0.147 126 D C 0.203 176.501 176.300 -0.003 0.000 0.885 126 D CA 2.147 56.143 54.000 -0.007 0.000 1.051 126 D CB -0.315 40.480 40.800 -0.009 0.000 0.480 126 D HN 0.624 nan 8.370 nan 0.000 0.469 127 D N 0.203 120.602 120.400 -0.002 0.000 2.339 127 D HA 0.140 4.777 4.640 -0.005 0.000 0.217 127 D C -0.037 176.267 176.300 0.007 0.000 1.050 127 D CA 0.173 54.173 54.000 0.001 0.000 0.856 127 D CB 0.323 41.122 40.800 -0.001 0.000 0.922 127 D HN -0.015 nan 8.370 nan 0.000 0.518 128 V N 1.282 121.202 119.914 0.009 0.000 2.465 128 V HA 0.268 4.385 4.120 -0.005 0.000 0.279 128 V C 0.309 176.420 176.094 0.029 0.000 1.045 128 V CA -0.529 61.781 62.300 0.016 0.000 0.938 128 V CB 2.121 33.950 31.823 0.010 0.000 0.986 128 V HN -0.233 nan 8.190 nan 0.000 0.467 129 V N 4.175 124.110 119.914 0.036 0.000 2.656 129 V HA 0.538 4.655 4.120 -0.005 0.000 0.307 129 V C -0.117 176.015 176.094 0.064 0.000 1.051 129 V CA -0.594 61.735 62.300 0.049 0.000 0.893 129 V CB 1.874 33.721 31.823 0.039 0.000 0.999 129 V HN 1.125 nan 8.190 nan 0.000 0.426 130 C N 1.654 121.008 119.300 0.089 0.000 2.561 130 C HA 0.932 5.388 4.460 -0.005 0.000 0.319 130 C C 0.032 175.066 174.990 0.073 0.000 1.198 130 C CA -0.433 58.646 59.018 0.101 0.000 1.665 130 C CB 1.158 29.009 27.740 0.185 0.000 2.258 130 C HN 0.801 nan 8.230 nan 0.000 0.493 131 T N 2.671 117.251 114.554 0.044 0.000 2.824 131 T HA 0.553 4.900 4.350 -0.005 0.000 0.282 131 T C -0.679 174.005 174.700 -0.027 0.000 0.993 131 T CA -0.442 61.670 62.100 0.020 0.000 0.967 131 T CB 1.078 69.957 68.868 0.019 0.000 0.960 131 T HN 0.774 nan 8.240 nan 0.000 0.441 132 K N 1.848 122.222 120.400 -0.045 0.000 2.316 132 K HA 0.791 5.108 4.320 -0.005 0.000 0.251 132 K C -1.242 175.261 176.600 -0.162 0.000 0.934 132 K CA -0.894 55.296 56.287 -0.162 0.000 0.802 132 K CB 2.488 34.865 32.500 -0.204 0.000 1.171 132 K HN 0.269 nan 8.250 nan 0.000 0.426 133 V N 2.735 122.456 119.914 -0.321 0.000 2.735 133 V HA 0.492 4.609 4.120 -0.005 0.000 0.310 133 V C -1.316 174.549 176.094 -0.383 0.000 1.061 133 V CA -0.898 61.290 62.300 -0.188 0.000 0.913 133 V CB 1.131 32.907 31.823 -0.079 0.000 1.005 133 V HN 0.629 nan 8.190 nan 0.000 0.428 134 Y N 2.096 122.405 120.300 0.015 0.000 2.576 134 Y HA 0.815 5.361 4.550 -0.006 0.000 0.346 134 Y C 0.032 176.118 175.900 0.309 0.000 1.018 134 Y CA -1.062 57.122 58.100 0.141 0.000 1.050 134 Y CB 2.238 40.787 38.460 0.148 0.000 1.280 134 Y HN 0.555 nan 8.280 nan 0.000 0.474 135 V N -1.387 118.853 119.914 0.544 0.000 3.074 135 V HA 0.684 4.801 4.120 -0.005 0.000 0.314 135 V C -0.530 175.752 176.094 0.314 0.000 1.117 135 V CA -1.662 60.923 62.300 0.475 0.000 1.014 135 V CB 1.945 33.894 31.823 0.211 0.000 1.057 135 V HN 0.745 nan 8.190 nan 0.000 0.438 136 R N 1.546 121.991 120.500 -0.091 0.000 2.543 136 R HA 0.462 4.799 4.340 -0.005 0.000 0.277 136 R C 0.013 176.213 176.300 -0.167 0.000 1.074 136 R CA -0.088 55.757 56.100 -0.425 0.000 1.076 136 R CB 0.774 30.708 30.300 -0.610 0.000 0.993 136 R HN 1.004 nan 8.270 nan 0.000 0.459 137 E N 0.000 120.104 120.200 -0.160 0.000 2.725 137 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 137 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 137 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440