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 1xnr_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N -1.964 118.607 120.570 0.001 0.000 2.608 4 I HA 0.367 4.537 4.170 -0.000 0.000 0.280 4 I C -0.694 175.424 176.117 0.002 0.000 1.186 4 I CA -0.894 60.406 61.300 0.001 0.000 1.081 4 I CB 1.618 39.619 38.000 0.000 0.000 1.272 4 I HN 0.702 nan 8.210 nan 0.000 0.460 5 R N 4.680 125.181 120.500 0.002 0.000 2.491 5 R HA 0.733 5.073 4.340 -0.000 0.000 0.283 5 R C -1.069 175.233 176.300 0.003 0.000 1.072 5 R CA -0.268 55.834 56.100 0.004 0.000 1.048 5 R CB 0.580 30.883 30.300 0.004 0.000 0.983 5 R HN 0.502 nan 8.270 nan 0.000 0.450 6 I N 2.010 122.582 120.570 0.004 0.000 2.418 6 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 6 I C -0.477 175.643 176.117 0.005 0.000 1.008 6 I CA -0.858 60.444 61.300 0.003 0.000 1.104 6 I CB 1.871 39.872 38.000 0.002 0.000 1.264 6 I HN 0.427 nan 8.210 nan 0.000 0.438 7 K N 6.949 127.351 120.400 0.003 0.000 2.300 7 K HA 0.512 4.832 4.320 -0.000 0.000 0.264 7 K C -0.954 175.649 176.600 0.004 0.000 1.083 7 K CA -0.365 55.925 56.287 0.006 0.000 0.958 7 K CB 1.001 33.504 32.500 0.006 0.000 1.318 7 K HN 0.537 nan 8.250 nan 0.000 0.448 8 L N 4.308 125.536 121.223 0.009 0.000 2.264 8 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 8 L C 0.433 177.314 176.870 0.019 0.000 1.044 8 L CA -0.318 54.526 54.840 0.006 0.000 0.807 8 L CB 0.689 42.753 42.059 0.008 0.000 1.192 8 L HN 0.398 nan 8.230 nan 0.000 0.425 9 R N 2.685 123.189 120.500 0.006 0.000 2.518 9 R HA 0.780 5.120 4.340 -0.000 0.000 0.287 9 R C -0.973 175.314 176.300 -0.023 0.000 1.135 9 R CA -0.602 55.514 56.100 0.026 0.000 0.967 9 R CB 1.511 31.828 30.300 0.029 0.000 1.212 9 R HN 0.619 nan 8.270 nan 0.000 0.422 10 G N 1.106 109.924 108.800 0.029 0.000 3.105 10 G HA2 0.468 4.428 3.960 -0.000 0.000 0.277 10 G HA3 0.468 4.428 3.960 -0.000 0.000 0.277 10 G C -0.505 174.500 174.900 0.177 0.000 1.375 10 G CA -0.936 44.135 45.100 -0.048 0.000 0.962 10 G HN 0.483 nan 8.290 nan 0.000 0.541 11 F N -1.001 119.019 119.950 0.118 0.000 2.656 11 F HA 0.231 4.758 4.527 -0.000 0.000 0.291 11 F C 0.850 176.775 175.800 0.209 0.000 1.122 11 F CA -0.184 57.911 58.000 0.158 0.000 1.427 11 F CB 0.971 40.026 39.000 0.092 0.000 1.125 11 F HN 0.156 nan 8.300 nan 0.000 0.583 12 D N 0.195 120.767 120.400 0.287 0.000 2.256 12 D HA 0.017 4.657 4.640 -0.000 0.000 0.246 12 D C 0.331 176.608 176.300 -0.039 0.000 1.042 12 D CA -0.290 53.793 54.000 0.138 0.000 0.841 12 D CB 0.969 41.809 40.800 0.067 0.000 1.223 12 D HN 0.248 nan 8.370 nan 0.000 0.470 13 H N 2.834 121.718 119.070 -0.309 0.000 2.682 13 H HA 0.153 4.709 4.556 -0.000 0.000 0.293 13 H C 0.213 175.437 175.328 -0.174 0.000 1.080 13 H CA 0.196 55.990 56.048 -0.423 0.000 1.189 13 H CB 0.335 29.734 29.762 -0.606 0.000 1.311 13 H HN 0.393 nan 8.280 nan 0.000 0.599 14 K N -0.187 119.974 120.400 -0.398 0.000 2.567 14 K HA -0.026 4.294 4.320 -0.000 0.000 0.199 14 K C 1.732 178.239 176.600 -0.156 0.000 1.412 14 K CA 0.498 56.591 56.287 -0.324 0.000 1.020 14 K CB 0.443 32.734 32.500 -0.349 0.000 1.487 14 K HN 0.093 nan 8.250 nan 0.000 0.531 15 T N 1.113 115.600 114.554 -0.112 0.000 3.077 15 T HA 0.041 4.391 4.350 -0.000 0.000 0.269 15 T C 1.291 175.959 174.700 -0.053 0.000 1.146 15 T CA 0.770 62.832 62.100 -0.063 0.000 1.091 15 T CB 0.016 68.864 68.868 -0.035 0.000 0.892 15 T HN 0.127 nan 8.240 nan 0.000 0.533 16 L N -0.953 120.234 121.223 -0.060 0.000 2.924 16 L HA 0.226 4.566 4.340 -0.000 0.000 0.172 16 L C 2.345 179.191 176.870 -0.039 0.000 1.292 16 L CA 0.107 54.926 54.840 -0.036 0.000 0.870 16 L CB -0.530 41.522 42.059 -0.012 0.000 1.305 16 L HN 0.024 nan 8.230 nan 0.000 0.535 17 D N 0.946 121.319 120.400 -0.045 0.000 2.472 17 D HA -0.334 4.306 4.640 -0.000 0.000 0.194 17 D C 1.885 178.162 176.300 -0.038 0.000 1.023 17 D CA 2.244 56.223 54.000 -0.035 0.000 0.869 17 D CB -0.128 40.645 40.800 -0.044 0.000 0.997 17 D HN 0.392 nan 8.370 nan 0.000 0.463 18 A N 0.573 123.359 122.820 -0.057 0.000 1.915 18 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 18 A C 2.349 179.912 177.584 -0.034 0.000 1.198 18 A CA 3.385 55.394 52.037 -0.047 0.000 0.647 18 A CB -0.977 17.988 19.000 -0.059 0.000 0.825 18 A HN 0.364 nan 8.150 nan 0.000 0.456 19 S N -0.346 115.333 115.700 -0.035 0.000 2.336 19 S HA 0.021 4.491 4.470 -0.000 0.000 0.214 19 S C 2.167 176.756 174.600 -0.019 0.000 1.032 19 S CA 1.786 59.970 58.200 -0.027 0.000 1.001 19 S CB -0.782 62.401 63.200 -0.029 0.000 0.953 19 S HN 1.201 nan 8.310 nan 0.000 0.430 20 A N 0.780 123.590 122.820 -0.017 0.000 2.194 20 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 20 A C 2.039 179.618 177.584 -0.008 0.000 1.162 20 A CA 1.892 53.924 52.037 -0.009 0.000 0.674 20 A CB -0.880 18.118 19.000 -0.003 0.000 0.789 20 A HN 0.656 nan 8.150 nan 0.000 0.470 21 Q N 0.217 120.010 119.800 -0.012 0.000 2.369 21 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 21 Q C 1.616 177.611 176.000 -0.009 0.000 0.963 21 Q CA 1.674 57.471 55.803 -0.010 0.000 0.894 21 Q CB -0.216 28.513 28.738 -0.014 0.000 0.965 21 Q HN 0.733 nan 8.270 nan 0.000 0.475 22 K N -0.582 119.812 120.400 -0.011 0.000 2.029 22 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 22 K C 1.788 178.384 176.600 -0.007 0.000 1.042 22 K CA 0.881 57.163 56.287 -0.009 0.000 0.949 22 K CB -0.155 32.339 32.500 -0.011 0.000 0.740 22 K HN 0.065 nan 8.250 nan 0.000 0.442 23 I N 1.521 122.087 120.570 -0.007 0.000 2.450 23 I HA -0.292 3.878 4.170 -0.000 0.000 0.260 23 I C 1.988 178.103 176.117 -0.003 0.000 1.145 23 I CA 1.217 62.513 61.300 -0.005 0.000 1.413 23 I CB -0.409 37.588 38.000 -0.005 0.000 1.090 23 I HN -0.015 nan 8.210 nan 0.000 0.445 24 V N -0.481 119.432 119.914 -0.003 0.000 2.278 24 V HA -0.116 4.004 4.120 -0.000 0.000 0.238 24 V C 2.380 178.472 176.094 -0.002 0.000 1.039 24 V CA 1.261 63.560 62.300 -0.002 0.000 1.017 24 V CB -0.572 31.250 31.823 -0.001 0.000 0.657 24 V HN 0.279 nan 8.190 nan 0.000 0.462 25 E N 0.977 121.175 120.200 -0.003 0.000 2.070 25 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 25 E C 1.667 178.265 176.600 -0.003 0.000 1.004 25 E CA 1.653 58.051 56.400 -0.003 0.000 0.805 25 E CB -0.443 29.255 29.700 -0.004 0.000 0.744 25 E HN 0.521 nan 8.360 nan 0.000 0.451 26 A N -0.151 122.666 122.820 -0.004 0.000 3.019 26 A HA 0.462 4.782 4.320 -0.000 0.000 0.262 26 A C 0.823 178.405 177.584 -0.004 0.000 1.509 26 A CA 0.767 52.802 52.037 -0.004 0.000 1.159 26 A CB -0.291 18.705 19.000 -0.005 0.000 1.042 26 A HN 0.162 nan 8.150 nan 0.000 0.641 27 A N -0.616 122.203 122.820 -0.003 0.000 2.402 27 A HA 0.139 4.459 4.320 -0.000 0.000 0.220 27 A C 1.076 178.659 177.584 -0.001 0.000 2.882 27 A CA 0.317 52.352 52.037 -0.002 0.000 1.576 27 A CB -0.494 18.505 19.000 -0.002 0.000 0.195 27 A HN 0.445 nan 8.150 nan 0.000 0.557 28 R N -0.158 120.341 120.500 -0.001 0.000 2.373 28 R HA 0.255 4.595 4.340 -0.000 0.000 0.221 28 R C 1.526 177.825 176.300 -0.001 0.000 0.893 28 R CA 0.403 56.502 56.100 -0.001 0.000 1.049 28 R CB 0.068 30.368 30.300 -0.001 0.000 1.119 28 R HN 0.424 nan 8.270 nan 0.000 0.535 29 R N -0.489 120.010 120.500 -0.001 0.000 2.210 29 R HA 0.062 4.402 4.340 -0.000 0.000 0.203 29 R C 1.797 178.096 176.300 -0.001 0.000 1.010 29 R CA 1.251 57.351 56.100 -0.001 0.000 1.008 29 R CB 0.430 30.729 30.300 -0.002 0.000 0.923 29 R HN 0.180 nan 8.270 nan 0.000 0.469 30 S N -0.568 115.131 115.700 -0.001 0.000 2.998 30 S HA 0.218 4.688 4.470 -0.000 0.000 0.208 30 S C 1.534 176.133 174.600 -0.001 0.000 0.876 30 S CA 0.099 58.299 58.200 -0.001 0.000 0.836 30 S CB -0.725 62.474 63.200 -0.001 0.000 0.817 30 S HN 0.233 nan 8.310 nan 0.000 0.631 31 G N 2.370 111.170 108.800 -0.001 0.000 2.335 31 G HA2 0.444 4.404 3.960 -0.000 0.000 0.285 31 G HA3 0.444 4.404 3.960 -0.000 0.000 0.285 31 G C 0.672 175.572 174.900 -0.000 0.000 1.448 31 G CA -0.036 45.064 45.100 -0.000 0.000 1.070 31 G HN 0.909 nan 8.290 nan 0.000 0.564 32 A N -2.237 120.583 122.820 0.000 0.000 2.262 32 A HA 0.284 4.604 4.320 -0.000 0.000 0.275 32 A C 1.649 179.233 177.584 0.001 0.000 1.402 32 A CA 0.895 52.932 52.037 0.001 0.000 0.817 32 A CB -0.118 18.882 19.000 0.001 0.000 1.271 32 A HN 0.543 nan 8.150 nan 0.000 0.520 33 Q N -1.452 118.349 119.800 0.001 0.000 2.376 33 Q HA 0.237 4.577 4.340 -0.000 0.000 0.206 33 Q C 0.088 176.090 176.000 0.002 0.000 0.921 33 Q CA 0.990 56.794 55.803 0.001 0.000 0.911 33 Q CB -0.521 28.218 28.738 0.002 0.000 1.032 33 Q HN 0.920 nan 8.270 nan 0.000 0.510 34 V N -0.376 119.539 119.914 0.002 0.000 3.637 34 V HA -0.246 3.874 4.120 -0.000 0.000 0.519 34 V C 0.561 176.657 176.094 0.003 0.000 0.682 34 V CA 0.780 63.082 62.300 0.002 0.000 2.075 34 V CB -1.305 30.519 31.823 0.002 0.000 2.490 34 V HN 0.300 nan 8.190 nan 0.000 0.513 35 S N 1.280 116.983 115.700 0.004 0.000 2.634 35 S HA 0.479 4.949 4.470 -0.000 0.000 0.221 35 S C 0.815 175.419 174.600 0.006 0.000 0.952 35 S CA 1.141 59.344 58.200 0.005 0.000 0.930 35 S CB 0.076 63.279 63.200 0.006 0.000 0.780 35 S HN 2.263 nan 8.310 nan 0.000 0.498 36 G N 3.191 111.994 108.800 0.006 0.000 2.806 36 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 36 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 36 G C -3.090 171.815 174.900 0.008 0.000 1.387 36 G CA -0.911 44.193 45.100 0.006 0.000 0.884 36 G HN 0.239 nan 8.290 nan 0.000 0.560 37 P HA 0.417 nan 4.420 nan 0.000 0.281 37 P C -0.052 177.258 177.300 0.017 0.000 1.286 37 P CA -0.025 63.082 63.100 0.013 0.000 0.772 37 P CB 0.551 32.258 31.700 0.013 0.000 0.862 38 I N 7.145 127.726 120.570 0.018 0.000 2.342 38 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 38 I C -0.777 175.357 176.117 0.029 0.000 1.010 38 I CA -2.570 58.743 61.300 0.021 0.000 1.308 38 I CB 1.680 39.690 38.000 0.018 0.000 1.400 38 I HN 0.219 nan 8.210 nan 0.000 0.488 39 P HA -0.131 nan 4.420 nan 0.000 0.200 39 P C -0.023 177.307 177.300 0.050 0.000 1.007 39 P CA 0.688 63.815 63.100 0.044 0.000 0.916 39 P CB 0.557 32.279 31.700 0.038 0.000 0.696 40 L N -2.363 118.884 121.223 0.040 0.000 1.043 40 L HA -0.052 4.288 4.340 -0.000 0.000 0.403 40 L C -2.201 174.693 176.870 0.040 0.000 1.003 40 L CA -1.009 53.852 54.840 0.036 0.000 1.211 40 L CB -1.358 40.724 42.059 0.038 0.000 0.900 40 L HN 0.252 nan 8.230 nan 0.000 0.498 41 P HA 0.043 nan 4.420 nan 0.000 0.269 41 P C -0.313 176.990 177.300 0.004 0.000 1.205 41 P CA 0.123 63.230 63.100 0.012 0.000 0.780 41 P CB 0.416 32.117 31.700 0.002 0.000 0.858 42 T N 1.960 116.498 114.554 -0.026 0.000 2.859 42 T HA 0.352 4.702 4.350 -0.000 0.000 0.281 42 T C 0.355 175.009 174.700 -0.077 0.000 1.005 42 T CA -0.647 61.403 62.100 -0.083 0.000 1.025 42 T CB 0.960 69.713 68.868 -0.191 0.000 0.977 42 T HN 0.261 nan 8.240 nan 0.000 0.458 43 R N 2.253 122.711 120.500 -0.070 0.000 2.280 43 R HA 0.410 4.750 4.340 -0.000 0.000 0.326 43 R C -0.798 175.460 176.300 -0.069 0.000 1.080 43 R CA -0.377 55.691 56.100 -0.052 0.000 1.002 43 R CB 0.696 30.985 30.300 -0.018 0.000 1.136 43 R HN 0.400 nan 8.270 nan 0.000 0.509 44 V N 3.850 123.714 119.914 -0.084 0.000 2.530 44 V HA 0.228 4.348 4.120 -0.000 0.000 0.282 44 V C 0.627 176.660 176.094 -0.102 0.000 1.048 44 V CA -0.258 61.988 62.300 -0.089 0.000 0.997 44 V CB 1.144 32.915 31.823 -0.086 0.000 0.987 44 V HN 0.570 nan 8.190 nan 0.000 0.477 45 R N 4.548 124.985 120.500 -0.106 0.000 2.337 45 R HA 0.430 4.770 4.340 -0.000 0.000 0.319 45 R C -0.583 175.518 176.300 -0.331 0.000 0.954 45 R CA -0.790 55.182 56.100 -0.213 0.000 0.840 45 R CB 0.725 30.931 30.300 -0.156 0.000 1.164 45 R HN 0.594 nan 8.270 nan 0.000 0.472 46 R N 3.729 123.979 120.500 -0.417 0.000 2.410 46 R HA 0.274 4.614 4.340 -0.000 0.000 0.288 46 R C -0.906 175.016 176.300 -0.631 0.000 1.051 46 R CA -0.217 55.658 56.100 -0.375 0.000 1.021 46 R CB 0.444 30.566 30.300 -0.298 0.000 1.032 46 R HN 0.470 nan 8.270 nan 0.000 0.481 47 F N 0.227 120.187 119.950 0.017 0.000 2.577 47 F HA 0.260 4.787 4.527 0.000 0.000 0.344 47 F C 0.226 176.091 175.800 0.108 0.000 1.145 47 F CA -0.524 57.526 58.000 0.083 0.000 0.996 47 F CB 1.959 41.059 39.000 0.166 0.000 1.248 47 F HN 0.170 nan 8.300 nan 0.000 0.447 48 T N 3.347 118.025 114.554 0.206 0.000 2.795 48 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 48 T C -1.067 173.745 174.700 0.187 0.000 0.980 48 T CA -0.625 61.634 62.100 0.266 0.000 1.012 48 T CB 1.740 70.766 68.868 0.263 0.000 0.936 48 T HN 0.409 nan 8.240 nan 0.000 0.457 49 V N 5.263 125.251 119.914 0.124 0.000 2.752 49 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 49 V C -0.460 175.656 176.094 0.037 0.000 1.133 49 V CA -1.049 61.310 62.300 0.100 0.000 0.919 49 V CB 1.401 33.322 31.823 0.163 0.000 1.026 49 V HN 0.934 nan 8.190 nan 0.000 0.429 50 I N 6.751 127.343 120.570 0.037 0.000 2.989 50 I HA -0.063 4.107 4.170 -0.000 0.000 0.311 50 I C 1.725 177.856 176.117 0.024 0.000 1.221 50 I CA 0.665 61.978 61.300 0.022 0.000 1.449 50 I CB 0.336 38.357 38.000 0.036 0.000 1.325 50 I HN 0.771 nan 8.210 nan 0.000 0.557 51 R N 4.319 124.818 120.500 -0.000 0.000 2.062 51 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 51 R C 1.120 177.437 176.300 0.028 0.000 1.136 51 R CA 1.068 57.167 56.100 -0.001 0.000 0.948 51 R CB -0.297 29.981 30.300 -0.037 0.000 0.845 51 R HN 0.819 nan 8.270 nan 0.000 0.430 52 G N 0.962 109.787 108.800 0.042 0.000 2.503 52 G HA2 0.133 4.093 3.960 -0.000 0.000 0.257 52 G HA3 0.133 4.093 3.960 -0.000 0.000 0.257 52 G C -1.785 173.194 174.900 0.130 0.000 1.214 52 G CA -1.020 44.129 45.100 0.080 0.000 0.839 52 G HN 0.130 nan 8.290 nan 0.000 0.559 53 P HA 0.110 nan 4.420 nan 0.000 0.245 53 P C -0.504 176.963 177.300 0.279 0.000 1.212 53 P CA 0.404 63.602 63.100 0.164 0.000 0.774 53 P CB 0.006 31.778 31.700 0.120 0.000 0.999 54 F N 0.749 120.752 119.950 0.089 0.000 2.690 54 F HA 0.286 4.813 4.527 0.000 0.000 0.311 54 F C 0.178 176.015 175.800 0.062 0.000 1.111 54 F CA -0.765 57.273 58.000 0.064 0.000 1.003 54 F CB 1.228 40.258 39.000 0.051 0.000 1.283 54 F HN -0.133 nan 8.300 nan 0.000 0.442 55 K N 3.700 123.792 120.400 -0.512 0.000 2.235 55 K HA -0.337 3.983 4.320 -0.000 0.000 0.171 55 K C -0.163 176.351 176.600 -0.144 0.000 1.512 55 K CA 1.423 57.444 56.287 -0.444 0.000 0.674 55 K CB -1.270 30.901 32.500 -0.548 0.000 0.602 55 K HN 1.119 nan 8.250 nan 0.000 0.948 56 H N 0.105 119.146 119.070 -0.048 0.000 2.776 56 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 56 H C 1.269 176.576 175.328 -0.035 0.000 1.161 56 H CA 1.830 57.867 56.048 -0.020 0.000 1.147 56 H CB -1.759 28.010 29.762 0.012 0.000 1.366 56 H HN 0.654 nan 8.280 nan 0.000 0.397 57 K N 0.125 120.523 120.400 -0.004 0.000 2.385 57 K HA -0.187 4.133 4.320 -0.000 0.000 0.202 57 K C 0.470 177.070 176.600 0.000 0.000 1.044 57 K CA 2.162 58.440 56.287 -0.016 0.000 0.933 57 K CB 0.097 32.569 32.500 -0.047 0.000 0.744 57 K HN 0.236 nan 8.250 nan 0.000 0.479 58 D N 0.372 120.782 120.400 0.017 0.000 2.491 58 D HA 0.126 4.766 4.640 -0.000 0.000 0.228 58 D C 0.230 176.521 176.300 -0.015 0.000 1.183 58 D CA 0.014 54.014 54.000 -0.001 0.000 0.827 58 D CB 0.926 41.726 40.800 0.000 0.000 0.989 58 D HN 0.217 nan 8.370 nan 0.000 0.494 59 S N 0.287 115.977 115.700 -0.016 0.000 2.433 59 S HA 0.034 4.504 4.470 -0.000 0.000 0.216 59 S C 1.193 175.731 174.600 -0.104 0.000 1.031 59 S CA 0.073 58.242 58.200 -0.050 0.000 0.931 59 S CB 0.934 64.114 63.200 -0.033 0.000 0.875 59 S HN 0.057 nan 8.310 nan 0.000 0.553 60 R N 0.797 121.242 120.500 -0.092 0.000 1.200 60 R HA -0.224 4.116 4.340 -0.000 0.000 0.019 60 R C 0.061 176.226 176.300 -0.225 0.000 0.961 60 R CA 1.965 57.980 56.100 -0.143 0.000 1.980 60 R CB -1.498 28.678 30.300 -0.206 0.000 0.141 60 R HN 0.646 nan 8.270 nan 0.000 0.730 61 E N 0.658 120.662 120.200 -0.327 0.000 7.375 61 E HA -0.240 4.110 4.350 -0.000 0.000 0.453 61 E C -1.262 175.066 176.600 -0.454 0.000 0.326 61 E CA 1.208 57.371 56.400 -0.394 0.000 0.628 61 E CB -0.317 29.164 29.700 -0.365 0.000 0.945 61 E HN 0.601 nan 8.360 nan 0.000 0.319 62 H N 3.636 122.473 119.070 -0.390 0.000 2.467 62 H HA 0.495 5.051 4.556 0.000 0.000 0.326 62 H C -0.490 174.651 175.328 -0.311 0.000 1.094 62 H CA -0.720 55.145 56.048 -0.304 0.000 1.253 62 H CB 0.827 30.517 29.762 -0.120 0.000 1.439 62 H HN 0.257 nan 8.280 nan 0.000 0.479 63 F N 2.510 122.593 119.950 0.221 0.000 2.493 63 F HA 0.212 4.739 4.527 -0.000 0.000 0.329 63 F C 0.136 176.067 175.800 0.217 0.000 1.126 63 F CA -0.933 57.173 58.000 0.177 0.000 0.937 63 F CB 1.679 40.775 39.000 0.159 0.000 1.146 63 F HN 0.601 nan 8.300 nan 0.000 0.442 64 E N 2.478 122.882 120.200 0.340 0.000 2.264 64 E HA 0.643 4.993 4.350 -0.000 0.000 0.260 64 E C -1.491 175.209 176.600 0.166 0.000 0.961 64 E CA -1.113 55.408 56.400 0.202 0.000 0.834 64 E CB 2.696 32.439 29.700 0.073 0.000 1.230 64 E HN 0.459 nan 8.360 nan 0.000 0.412 65 L N 1.644 122.921 121.223 0.089 0.000 2.551 65 L HA 0.311 4.651 4.340 -0.000 0.000 0.248 65 L C -0.855 175.937 176.870 -0.130 0.000 1.509 65 L CA -0.449 54.360 54.840 -0.051 0.000 0.842 65 L CB 0.248 42.322 42.059 0.024 0.000 1.087 65 L HN 0.510 nan 8.230 nan 0.000 0.512 66 R N 0.755 121.197 120.500 -0.098 0.000 2.537 66 R HA 0.253 4.593 4.340 -0.000 0.000 0.281 66 R C -0.330 175.937 176.300 -0.055 0.000 0.988 66 R CA 0.508 56.538 56.100 -0.117 0.000 1.077 66 R CB -0.083 30.155 30.300 -0.103 0.000 0.932 66 R HN 0.401 nan 8.270 nan 0.000 0.409 67 T N 3.745 118.257 114.554 -0.071 0.000 2.934 67 T HA 0.203 4.553 4.350 -0.000 0.000 0.328 67 T C -0.404 174.283 174.700 -0.022 0.000 1.068 67 T CA -0.727 61.450 62.100 0.129 0.000 1.018 67 T CB 0.324 69.302 68.868 0.184 0.000 1.009 67 T HN 0.443 nan 8.240 nan 0.000 0.471 68 H N 2.743 121.903 119.070 0.149 0.000 2.544 68 H HA 0.450 5.006 4.556 -0.000 0.000 0.365 68 H C 0.090 175.464 175.328 0.076 0.000 1.268 68 H CA -0.459 55.649 56.048 0.101 0.000 1.400 68 H CB 0.911 30.741 29.762 0.114 0.000 1.538 68 H HN 0.418 nan 8.280 nan 0.000 0.597 69 N N 0.661 119.469 118.700 0.179 0.000 2.416 69 N HA 0.372 5.112 4.740 -0.000 0.000 0.276 69 N C -0.455 175.107 175.510 0.087 0.000 1.261 69 N CA -0.718 52.395 53.050 0.104 0.000 0.790 69 N CB 2.803 41.330 38.487 0.066 0.000 1.554 69 N HN 0.433 nan 8.380 nan 0.000 0.481 70 R N 0.362 120.896 120.500 0.057 0.000 2.795 70 R HA 0.541 4.881 4.340 -0.000 0.000 0.268 70 R C 0.139 176.456 176.300 0.028 0.000 1.041 70 R CA -0.592 55.533 56.100 0.042 0.000 0.927 70 R CB 1.131 31.453 30.300 0.037 0.000 1.235 70 R HN 0.495 nan 8.270 nan 0.000 0.463 71 L N -0.350 120.886 121.223 0.022 0.000 2.932 71 L HA 0.224 4.564 4.340 -0.000 0.000 0.168 71 L C 0.669 177.545 176.870 0.011 0.000 1.125 71 L CA 0.326 55.175 54.840 0.016 0.000 0.868 71 L CB 0.148 42.216 42.059 0.015 0.000 1.496 71 L HN 0.459 nan 8.230 nan 0.000 0.519 72 V N -1.568 118.352 119.914 0.011 0.000 0.553 72 V HA -0.331 3.789 4.120 -0.000 0.000 0.092 72 V C -0.550 175.548 176.094 0.006 0.000 2.050 72 V CA 1.155 63.460 62.300 0.008 0.000 3.489 72 V CB -1.084 30.742 31.823 0.005 0.000 0.781 72 V HN 0.687 nan 8.190 nan 0.000 0.813 73 D N 0.671 121.075 120.400 0.005 0.000 4.733 73 D HA -0.120 4.520 4.640 -0.000 0.000 0.239 73 D C -0.715 175.587 176.300 0.003 0.000 1.075 73 D CA 1.395 55.398 54.000 0.004 0.000 1.258 73 D CB -0.465 40.338 40.800 0.005 0.000 0.761 73 D HN 0.848 nan 8.370 nan 0.000 0.378 74 I N 2.092 122.663 120.570 0.002 0.000 2.404 74 I HA 0.469 4.639 4.170 -0.000 0.000 0.293 74 I C 0.802 176.920 176.117 0.001 0.000 0.992 74 I CA -1.286 60.015 61.300 0.002 0.000 1.149 74 I CB 1.148 39.148 38.000 0.001 0.000 1.315 74 I HN 0.084 nan 8.210 nan 0.000 0.446 75 I N 4.951 125.522 120.570 0.001 0.000 3.079 75 I HA 0.122 4.292 4.170 -0.000 0.000 0.295 75 I C 0.476 176.594 176.117 0.001 0.000 1.094 75 I CA -0.276 61.025 61.300 0.001 0.000 1.295 75 I CB 0.116 38.116 38.000 0.001 0.000 1.443 75 I HN 0.873 nan 8.210 nan 0.000 0.607 76 N N 1.762 120.462 118.700 0.001 0.000 2.513 76 N HA -0.147 4.593 4.740 -0.000 0.000 0.300 76 N C -2.508 173.002 175.510 0.000 0.000 1.359 76 N CA -0.193 52.857 53.050 0.000 0.000 0.673 76 N CB -1.263 37.224 38.487 0.000 0.000 0.980 76 N HN 0.428 nan 8.380 nan 0.000 0.515 77 P HA 0.064 nan 4.420 nan 0.000 0.247 77 P C -0.469 176.831 177.300 -0.001 0.000 1.756 77 P CA -0.146 62.954 63.100 -0.000 0.000 1.117 77 P CB -0.254 31.446 31.700 -0.000 0.000 1.869 78 N N 2.650 121.349 118.700 -0.001 0.000 2.492 78 N HA 0.182 4.922 4.740 -0.000 0.000 0.289 78 N C 1.045 176.555 175.510 -0.001 0.000 1.133 78 N CA -0.737 52.312 53.050 -0.001 0.000 0.961 78 N CB 1.414 39.901 38.487 -0.001 0.000 1.186 78 N HN 0.009 nan 8.380 nan 0.000 0.493 79 R N 0.908 121.407 120.500 -0.001 0.000 2.159 79 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 79 R C 1.032 177.331 176.300 -0.002 0.000 1.131 79 R CA 1.191 57.290 56.100 -0.001 0.000 0.982 79 R CB -0.406 29.893 30.300 -0.001 0.000 0.868 79 R HN 0.531 nan 8.270 nan 0.000 0.453 80 K N -0.049 120.350 120.400 -0.001 0.000 2.305 80 K HA 0.060 4.380 4.320 -0.000 0.000 0.199 80 K C 1.737 178.336 176.600 -0.002 0.000 1.047 80 K CA 0.928 57.214 56.287 -0.002 0.000 0.976 80 K CB 0.106 32.605 32.500 -0.001 0.000 0.765 80 K HN 0.006 nan 8.250 nan 0.000 0.474 81 T N 0.613 115.166 114.554 -0.002 0.000 2.937 81 T HA 0.088 4.438 4.350 -0.000 0.000 0.260 81 T C 1.557 176.256 174.700 -0.002 0.000 1.051 81 T CA 0.682 62.781 62.100 -0.002 0.000 1.141 81 T CB -0.033 68.834 68.868 -0.001 0.000 0.879 81 T HN 0.099 nan 8.240 nan 0.000 0.459 82 I N 1.320 121.889 120.570 -0.002 0.000 2.567 82 I HA -0.140 4.030 4.170 -0.000 0.000 0.257 82 I C 2.577 178.692 176.117 -0.003 0.000 1.184 82 I CA 1.080 62.378 61.300 -0.003 0.000 1.451 82 I CB -0.383 37.615 38.000 -0.003 0.000 1.089 82 I HN 0.388 nan 8.210 nan 0.000 0.441 83 E N 1.252 121.450 120.200 -0.003 0.000 2.049 83 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 83 E C 2.170 178.768 176.600 -0.004 0.000 1.007 83 E CA 1.636 58.034 56.400 -0.003 0.000 0.809 83 E CB 0.033 29.731 29.700 -0.003 0.000 0.749 83 E HN 0.540 nan 8.360 nan 0.000 0.450 84 Q N 0.088 119.886 119.800 -0.003 0.000 2.050 84 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 84 Q C 2.302 178.299 176.000 -0.005 0.000 0.980 84 Q CA 1.335 57.135 55.803 -0.004 0.000 0.840 84 Q CB -0.070 28.666 28.738 -0.004 0.000 0.898 84 Q HN 0.332 nan 8.270 nan 0.000 0.424 85 L N -0.723 120.497 121.223 -0.005 0.000 1.883 85 L HA -0.132 4.208 4.340 -0.000 0.000 0.221 85 L C 1.757 178.624 176.870 -0.006 0.000 1.122 85 L CA 0.334 55.170 54.840 -0.005 0.000 1.006 85 L CB -0.471 41.585 42.059 -0.005 0.000 0.960 85 L HN 0.269 nan 8.230 nan 0.000 0.533 86 M N -1.319 118.278 119.600 -0.005 0.000 7.293 86 M HA -0.325 4.155 4.480 -0.000 0.000 0.219 86 M C 0.373 176.669 176.300 -0.006 0.000 0.480 86 M CA 2.601 57.898 55.300 -0.005 0.000 1.307 86 M CB -1.500 31.097 32.600 -0.005 0.000 0.447 86 M HN 0.454 nan 8.290 nan 0.000 0.306 87 T N 1.463 116.013 114.554 -0.007 0.000 3.686 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.248 87 T C -1.049 173.647 174.700 -0.008 0.000 1.090 87 T CA -0.351 61.745 62.100 -0.008 0.000 1.659 87 T CB 0.075 68.939 68.868 -0.007 0.000 0.780 87 T HN 0.388 nan 8.240 nan 0.000 0.632 88 L N 3.029 124.247 121.223 -0.009 0.000 2.476 88 L HA 0.675 5.015 4.340 -0.000 0.000 0.269 88 L C -0.768 176.096 176.870 -0.011 0.000 0.965 88 L CA -0.737 54.098 54.840 -0.009 0.000 0.845 88 L CB 1.849 43.903 42.059 -0.008 0.000 1.259 88 L HN 0.430 nan 8.230 nan 0.000 0.403 89 D N 2.801 123.194 120.400 -0.012 0.000 3.455 89 D HA 0.366 5.006 4.640 -0.000 0.000 0.320 89 D C -0.236 176.055 176.300 -0.015 0.000 1.401 89 D CA -0.377 53.614 54.000 -0.014 0.000 0.982 89 D CB 2.447 43.237 40.800 -0.016 0.000 1.397 89 D HN 0.457 nan 8.370 nan 0.000 0.607 90 L N -1.317 119.896 121.223 -0.018 0.000 4.831 90 L HA 0.156 4.496 4.340 -0.000 0.000 0.493 90 L C -2.343 174.514 176.870 -0.021 0.000 0.843 90 L CA -0.305 54.524 54.840 -0.018 0.000 2.008 90 L CB 0.458 42.506 42.059 -0.018 0.000 2.083 90 L HN 0.297 nan 8.230 nan 0.000 0.609 91 P HA 0.240 nan 4.420 nan 0.000 0.275 91 P C -0.269 177.013 177.300 -0.030 0.000 1.227 91 P CA 0.106 63.188 63.100 -0.029 0.000 0.781 91 P CB 1.921 33.601 31.700 -0.033 0.000 0.906 92 T N 0.887 115.423 114.554 -0.030 0.000 3.056 92 T HA 0.120 4.470 4.350 -0.000 0.000 0.241 92 T C 1.469 176.144 174.700 -0.042 0.000 1.006 92 T CA 0.834 62.916 62.100 -0.030 0.000 1.115 92 T CB -0.253 68.603 68.868 -0.020 0.000 0.939 92 T HN 0.581 nan 8.240 nan 0.000 0.462 93 G N 2.004 110.778 108.800 -0.043 0.000 3.530 93 G HA2 0.470 4.430 3.960 -0.000 0.000 0.269 93 G HA3 0.470 4.430 3.960 -0.000 0.000 0.269 93 G C -0.146 174.682 174.900 -0.121 0.000 1.314 93 G CA -0.087 44.972 45.100 -0.068 0.000 1.441 93 G HN 0.295 nan 8.290 nan 0.000 0.595 94 V N -0.849 119.001 119.914 -0.107 0.000 3.141 94 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 94 V C -0.638 175.391 176.094 -0.109 0.000 1.157 94 V CA -1.040 61.192 62.300 -0.114 0.000 1.041 94 V CB 2.462 34.244 31.823 -0.068 0.000 1.071 94 V HN 0.313 nan 8.190 nan 0.000 0.441 95 E N 0.835 120.975 120.200 -0.099 0.000 2.388 95 E HA 0.578 4.928 4.350 -0.000 0.000 0.289 95 E C -2.060 174.507 176.600 -0.054 0.000 0.944 95 E CA -0.434 55.920 56.400 -0.077 0.000 0.792 95 E CB 2.073 31.717 29.700 -0.094 0.000 1.239 95 E HN 0.621 nan 8.360 nan 0.000 0.412 96 I N 2.350 122.898 120.570 -0.036 0.000 2.797 96 I HA 0.477 4.647 4.170 -0.000 0.000 0.307 96 I C -0.551 175.555 176.117 -0.017 0.000 1.033 96 I CA -0.770 60.516 61.300 -0.024 0.000 1.071 96 I CB 2.177 40.166 38.000 -0.019 0.000 1.255 96 I HN 0.459 nan 8.210 nan 0.000 0.445 97 E N 5.363 125.556 120.200 -0.011 0.000 2.287 97 E HA 0.505 4.855 4.350 -0.000 0.000 0.274 97 E C -1.412 175.186 176.600 -0.004 0.000 0.896 97 E CA -0.497 55.898 56.400 -0.007 0.000 0.788 97 E CB 2.928 32.625 29.700 -0.005 0.000 1.244 97 E HN 0.466 nan 8.360 nan 0.000 0.408 98 I N -0.716 119.852 120.570 -0.003 0.000 2.740 98 I HA 0.724 4.894 4.170 -0.000 0.000 0.303 98 I C -0.803 175.313 176.117 -0.001 0.000 1.044 98 I CA -1.146 60.153 61.300 -0.002 0.000 1.064 98 I CB 1.971 39.970 38.000 -0.002 0.000 1.249 98 I HN 0.180 nan 8.210 nan 0.000 0.433 99 K N 2.695 123.095 120.400 0.000 0.000 2.422 99 K HA 0.801 5.121 4.320 -0.000 0.000 0.251 99 K C -0.559 176.042 176.600 0.001 0.000 0.933 99 K CA 0.043 56.331 56.287 0.001 0.000 0.798 99 K CB 1.965 34.466 32.500 0.002 0.000 1.238 99 K HN 0.989 nan 8.250 nan 0.000 0.428 100 T N 0.000 114.554 114.554 0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.001 0.000 1.349 100 T CB 0.000 68.868 68.868 0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658