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 1i4k_1_K DATA FIRST_RESID 2 DATA SEQUENCE PPRPLDVLNR SLKSPVIVRL KGGREFRGTL DGYDIHMNLV LLDAEEIQNG DATA SEQUENCE EVVRKVGSVV IRGDTVVFVS PA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.298 177.300 -0.003 0.000 0.000 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.000 3 P HA 0.242 nan 4.420 nan 0.000 0.273 3 P C -0.363 176.933 177.300 -0.006 0.000 1.248 3 P CA -0.266 62.831 63.100 -0.005 0.000 0.817 3 P CB 0.675 32.371 31.700 -0.006 0.000 0.995 4 R N 0.620 121.115 120.500 -0.007 0.000 2.445 4 R HA 0.257 4.597 4.340 -0.000 0.000 0.308 4 R C -1.885 174.403 176.300 -0.021 0.000 0.961 4 R CA -1.506 54.588 56.100 -0.010 0.000 0.862 4 R CB 1.171 31.469 30.300 -0.004 0.000 1.144 4 R HN 0.314 nan 8.270 nan 0.000 0.447 5 P HA -0.109 nan 4.420 nan 0.000 0.216 5 P C 1.098 178.351 177.300 -0.078 0.000 1.153 5 P CA 0.774 63.849 63.100 -0.041 0.000 0.844 5 P CB 0.293 31.975 31.700 -0.030 0.000 0.787 6 L N 0.068 121.247 121.223 -0.073 0.000 2.079 6 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 6 L C 1.706 178.496 176.870 -0.133 0.000 1.081 6 L CA 1.941 56.707 54.840 -0.122 0.000 0.752 6 L CB -1.856 40.191 42.059 -0.020 0.000 0.896 6 L HN 0.108 nan 8.230 nan 0.000 0.433 7 D N -0.229 120.144 120.400 -0.046 0.000 2.219 7 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 7 D C 2.292 178.568 176.300 -0.040 0.000 0.970 7 D CA 0.736 54.729 54.000 -0.012 0.000 0.851 7 D CB 0.379 41.183 40.800 0.007 0.000 0.943 7 D HN 0.197 nan 8.370 nan 0.000 0.488 8 V N 1.166 121.040 119.914 -0.066 0.000 2.626 8 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 8 V C 2.535 178.574 176.094 -0.093 0.000 1.067 8 V CA 0.814 63.078 62.300 -0.060 0.000 1.081 8 V CB -0.244 31.548 31.823 -0.051 0.000 0.686 8 V HN 0.192 nan 8.190 nan 0.000 0.468 9 L N 0.126 121.232 121.223 -0.195 0.000 2.072 9 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 9 L C 2.419 179.189 176.870 -0.167 0.000 1.079 9 L CA 1.232 55.902 54.840 -0.284 0.000 0.752 9 L CB -0.617 41.040 42.059 -0.670 0.000 0.906 9 L HN 0.365 nan 8.230 nan 0.000 0.436 10 N N 0.843 119.485 118.700 -0.097 0.000 2.588 10 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 10 N C 1.553 177.115 175.510 0.086 0.000 1.094 10 N CA 0.872 54.019 53.050 0.161 0.000 0.921 10 N CB 0.052 38.669 38.487 0.217 0.000 0.959 10 N HN 0.257 nan 8.380 nan 0.000 0.448 11 R N -0.608 119.908 120.500 0.027 0.000 2.427 11 R HA 0.220 4.560 4.340 -0.000 0.000 0.262 11 R C 0.206 176.520 176.300 0.023 0.000 0.943 11 R CA 0.061 56.175 56.100 0.024 0.000 1.081 11 R CB 0.327 30.631 30.300 0.008 0.000 1.166 11 R HN -0.041 nan 8.270 nan 0.000 0.534 12 S N -0.158 115.561 115.700 0.030 0.000 2.819 12 S HA 0.258 4.728 4.470 -0.000 0.000 0.249 12 S C -0.086 174.543 174.600 0.049 0.000 1.030 12 S CA -0.506 57.712 58.200 0.030 0.000 1.052 12 S CB 0.532 63.741 63.200 0.016 0.000 1.017 12 S HN 0.175 nan 8.310 nan 0.000 0.576 13 L N 2.442 123.708 121.223 0.071 0.000 2.490 13 L HA 0.135 4.475 4.340 -0.000 0.000 0.274 13 L C 0.718 177.616 176.870 0.046 0.000 1.201 13 L CA 0.427 55.313 54.840 0.075 0.000 0.869 13 L CB 0.178 42.287 42.059 0.083 0.000 1.123 13 L HN 0.319 nan 8.230 nan 0.000 0.484 14 K N 0.157 120.581 120.400 0.039 0.000 3.407 14 K HA -0.163 4.157 4.320 -0.000 0.000 0.312 14 K C -0.177 176.439 176.600 0.027 0.000 1.302 14 K CA 0.600 56.904 56.287 0.028 0.000 0.931 14 K CB -1.326 31.187 32.500 0.023 0.000 1.257 14 K HN 0.588 nan 8.250 nan 0.000 0.454 15 S N 0.491 116.210 115.700 0.031 0.000 2.578 15 S HA 0.476 4.946 4.470 -0.000 0.000 0.301 15 S C -2.609 172.010 174.600 0.031 0.000 1.091 15 S CA -1.397 56.820 58.200 0.029 0.000 1.032 15 S CB 1.910 65.127 63.200 0.028 0.000 1.064 15 S HN -0.140 nan 8.310 nan 0.000 0.508 16 P HA 0.207 nan 4.420 nan 0.000 0.267 16 P C -0.906 176.418 177.300 0.041 0.000 1.209 16 P CA -0.172 62.950 63.100 0.036 0.000 0.763 16 P CB 0.372 32.091 31.700 0.033 0.000 0.816 17 V N 1.454 121.396 119.914 0.046 0.000 3.078 17 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 17 V C -0.696 175.436 176.094 0.063 0.000 1.138 17 V CA -1.081 61.251 62.300 0.053 0.000 1.007 17 V CB 2.317 34.166 31.823 0.043 0.000 1.045 17 V HN 0.219 nan 8.190 nan 0.000 0.432 18 I N 2.234 122.850 120.570 0.077 0.000 2.328 18 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 18 I C -0.742 175.380 176.117 0.009 0.000 1.012 18 I CA -0.749 60.593 61.300 0.070 0.000 1.195 18 I CB 1.773 39.848 38.000 0.124 0.000 1.350 18 I HN 0.443 nan 8.210 nan 0.000 0.464 19 V N 6.691 126.594 119.914 -0.018 0.000 2.334 19 V HA 0.389 4.509 4.120 -0.000 0.000 0.281 19 V C 0.120 176.092 176.094 -0.204 0.000 1.016 19 V CA -0.704 61.533 62.300 -0.104 0.000 0.832 19 V CB 1.409 33.215 31.823 -0.029 0.000 0.999 19 V HN 0.596 nan 8.190 nan 0.000 0.439 20 R N 4.707 124.869 120.500 -0.563 0.000 2.349 20 R HA 0.729 5.069 4.340 -0.000 0.000 0.299 20 R C -1.006 175.110 176.300 -0.305 0.000 1.027 20 R CA -0.046 55.709 56.100 -0.575 0.000 0.958 20 R CB 0.703 30.253 30.300 -1.248 0.000 1.047 20 R HN 0.700 nan 8.270 nan 0.000 0.468 21 L N 2.664 123.803 121.223 -0.140 0.000 2.279 21 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 21 L C 0.051 176.901 176.870 -0.034 0.000 1.019 21 L CA -1.326 53.482 54.840 -0.053 0.000 0.823 21 L CB 1.861 43.933 42.059 0.021 0.000 1.358 21 L HN 0.531 nan 8.230 nan 0.000 0.432 22 K N 0.078 120.473 120.400 -0.008 0.000 2.219 22 K HA 0.384 4.704 4.320 -0.000 0.000 0.258 22 K C 0.757 177.358 176.600 0.003 0.000 1.008 22 K CA 0.427 56.716 56.287 0.003 0.000 0.928 22 K CB 0.365 32.871 32.500 0.010 0.000 0.983 22 K HN 0.870 nan 8.250 nan 0.000 0.484 23 G N 0.292 109.095 108.800 0.004 0.000 2.143 23 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 23 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 23 G C 0.740 175.637 174.900 -0.006 0.000 0.981 23 G CA 0.486 45.586 45.100 0.001 0.000 0.665 23 G HN 1.170 nan 8.290 nan 0.000 0.528 24 G N -1.145 107.651 108.800 -0.007 0.000 2.148 24 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 24 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 24 G C 0.373 175.254 174.900 -0.033 0.000 0.981 24 G CA 1.402 46.494 45.100 -0.014 0.000 0.670 24 G HN 1.118 nan 8.290 nan 0.000 0.528 25 R N 0.426 120.905 120.500 -0.035 0.000 2.528 25 R HA 0.680 5.020 4.340 -0.000 0.000 0.271 25 R C 0.060 176.321 176.300 -0.064 0.000 1.056 25 R CA -0.132 55.934 56.100 -0.057 0.000 1.117 25 R CB 0.668 30.952 30.300 -0.027 0.000 1.085 25 R HN 0.411 nan 8.270 nan 0.000 0.530 26 E N 1.954 122.083 120.200 -0.119 0.000 2.407 26 E HA 0.292 4.642 4.350 -0.000 0.000 0.279 26 E C -1.790 174.717 176.600 -0.156 0.000 1.012 26 E CA -0.625 55.724 56.400 -0.085 0.000 0.800 26 E CB 1.173 30.820 29.700 -0.088 0.000 1.276 26 E HN 0.371 nan 8.360 nan 0.000 0.452 27 F N 1.199 121.105 119.950 -0.074 0.000 2.565 27 F HA 0.584 5.111 4.527 0.000 0.000 0.313 27 F C -0.150 175.628 175.800 -0.036 0.000 1.091 27 F CA -0.782 57.190 58.000 -0.047 0.000 0.915 27 F CB 1.944 40.918 39.000 -0.043 0.000 1.208 27 F HN 0.200 nan 8.300 nan 0.000 0.453 28 R N 1.925 122.544 120.500 0.199 0.000 2.534 28 R HA 0.835 5.175 4.340 -0.000 0.000 0.301 28 R C -0.557 175.824 176.300 0.136 0.000 0.961 28 R CA -1.028 55.143 56.100 0.118 0.000 0.871 28 R CB 1.688 32.024 30.300 0.059 0.000 1.170 28 R HN 0.896 nan 8.270 nan 0.000 0.446 29 G N 0.375 109.231 108.800 0.095 0.000 2.347 29 G HA2 0.047 4.007 3.960 -0.000 0.000 0.303 29 G HA3 0.047 4.007 3.960 -0.000 0.000 0.303 29 G C -0.886 174.044 174.900 0.050 0.000 1.481 29 G CA -0.875 44.270 45.100 0.075 0.000 0.914 29 G HN 0.490 nan 8.290 nan 0.000 0.638 30 T N -0.892 113.684 114.554 0.038 0.000 2.901 30 T HA 0.481 4.831 4.350 -0.000 0.000 0.301 30 T C 0.462 175.177 174.700 0.025 0.000 1.012 30 T CA -0.346 61.773 62.100 0.031 0.000 1.135 30 T CB 1.492 70.376 68.868 0.027 0.000 0.936 30 T HN 1.313 nan 8.240 nan 0.000 0.539 31 L N 2.117 123.358 121.223 0.031 0.000 2.380 31 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 31 L C 0.578 177.472 176.870 0.040 0.000 1.138 31 L CA 0.385 55.247 54.840 0.036 0.000 0.832 31 L CB 0.855 42.947 42.059 0.054 0.000 1.124 31 L HN 0.896 nan 8.230 nan 0.000 0.454 32 D N 2.015 122.435 120.400 0.033 0.000 2.500 32 D HA 0.421 5.061 4.640 -0.000 0.000 0.217 32 D C -0.069 176.239 176.300 0.012 0.000 1.159 32 D CA 0.635 54.646 54.000 0.019 0.000 0.828 32 D CB 0.618 41.418 40.800 0.001 0.000 1.039 32 D HN 0.821 nan 8.370 nan 0.000 0.512 33 G N -0.491 108.336 108.800 0.044 0.000 2.347 33 G HA2 0.400 4.360 3.960 -0.000 0.000 0.303 33 G HA3 0.400 4.360 3.960 -0.000 0.000 0.303 33 G C -1.737 173.204 174.900 0.067 0.000 1.481 33 G CA -0.522 44.569 45.100 -0.016 0.000 0.914 33 G HN 0.163 nan 8.290 nan 0.000 0.638 34 Y N -0.954 119.335 120.300 -0.018 0.000 2.725 34 Y HA 0.871 5.421 4.550 -0.000 0.000 0.333 34 Y C -0.645 175.248 175.900 -0.012 0.000 1.242 34 Y CA -0.619 57.472 58.100 -0.015 0.000 1.059 34 Y CB 1.256 39.708 38.460 -0.013 0.000 1.306 34 Y HN 0.866 nan 8.280 nan 0.000 0.454 35 D N -0.297 120.190 120.400 0.146 0.000 2.989 35 D HA 0.334 4.974 4.640 -0.000 0.000 0.284 35 D C 0.352 176.736 176.300 0.139 0.000 1.212 35 D CA -0.561 53.467 54.000 0.047 0.000 1.055 35 D CB 0.469 41.282 40.800 0.022 0.000 1.351 35 D HN 0.596 nan 8.370 nan 0.000 0.611 36 I N -0.461 120.105 120.570 -0.007 0.000 2.406 36 I HA -0.123 4.047 4.170 -0.000 0.000 0.249 36 I C 1.603 177.667 176.117 -0.089 0.000 1.122 36 I CA 0.509 61.764 61.300 -0.075 0.000 1.431 36 I CB -0.397 37.474 38.000 -0.216 0.000 1.087 36 I HN 0.283 nan 8.210 nan 0.000 0.424 37 H N 0.701 119.800 119.070 0.048 0.000 2.562 37 H HA -0.006 4.550 4.556 0.000 0.000 0.272 37 H C 1.273 176.623 175.328 0.035 0.000 1.019 37 H CA 0.532 56.600 56.048 0.033 0.000 1.160 37 H CB 0.104 29.879 29.762 0.021 0.000 1.334 37 H HN 0.268 nan 8.280 nan 0.000 0.611 38 M N -0.169 119.513 119.600 0.135 0.000 2.961 38 M HA -0.232 4.248 4.480 -0.000 0.000 0.198 38 M C -0.857 175.500 176.300 0.095 0.000 0.610 38 M CA 0.176 55.532 55.300 0.095 0.000 0.755 38 M CB -1.273 31.364 32.600 0.062 0.000 2.707 38 M HN 0.078 nan 8.290 nan 0.000 0.299 39 N N 1.906 120.678 118.700 0.120 0.000 2.458 39 N HA 0.417 5.157 4.740 -0.000 0.000 0.258 39 N C -0.084 175.471 175.510 0.075 0.000 1.219 39 N CA 0.514 53.610 53.050 0.076 0.000 0.902 39 N CB 0.379 38.911 38.487 0.076 0.000 1.076 39 N HN 0.552 nan 8.380 nan 0.000 0.455 40 L N 0.674 121.908 121.223 0.019 0.000 2.298 40 L HA 0.723 5.063 4.340 -0.000 0.000 0.268 40 L C -0.180 176.669 176.870 -0.034 0.000 1.010 40 L CA -1.175 53.673 54.840 0.014 0.000 0.812 40 L CB 1.320 43.357 42.059 -0.036 0.000 1.331 40 L HN 0.076 nan 8.230 nan 0.000 0.450 41 V N 1.604 121.499 119.914 -0.031 0.000 2.711 41 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 41 V C -0.534 175.525 176.094 -0.059 0.000 1.097 41 V CA -0.403 61.863 62.300 -0.056 0.000 0.906 41 V CB 2.073 33.877 31.823 -0.031 0.000 1.015 41 V HN 0.496 nan 8.190 nan 0.000 0.427 42 L N 4.647 125.814 121.223 -0.094 0.000 2.333 42 L HA 0.720 5.060 4.340 -0.000 0.000 0.263 42 L C -0.958 175.893 176.870 -0.032 0.000 1.014 42 L CA -0.707 54.094 54.840 -0.066 0.000 0.820 42 L CB 2.446 44.438 42.059 -0.111 0.000 1.352 42 L HN 0.411 nan 8.230 nan 0.000 0.421 43 L N 0.094 121.317 121.223 -0.001 0.000 2.323 43 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 43 L C -0.338 176.551 176.870 0.032 0.000 1.012 43 L CA -0.892 53.956 54.840 0.013 0.000 0.820 43 L CB 1.679 43.744 42.059 0.011 0.000 1.334 43 L HN 0.643 nan 8.230 nan 0.000 0.427 44 D N 0.448 120.869 120.400 0.035 0.000 2.739 44 D HA -0.193 4.447 4.640 -0.000 0.000 0.230 44 D C 0.169 176.508 176.300 0.065 0.000 1.167 44 D CA 1.019 55.045 54.000 0.043 0.000 0.640 44 D CB -0.620 40.199 40.800 0.033 0.000 1.045 44 D HN 0.634 nan 8.370 nan 0.000 0.421 45 A N 0.887 123.764 122.820 0.095 0.000 2.327 45 A HA 0.470 4.790 4.320 -0.000 0.000 0.283 45 A C 0.608 178.311 177.584 0.198 0.000 1.127 45 A CA -0.507 51.634 52.037 0.172 0.000 0.810 45 A CB 0.755 19.884 19.000 0.216 0.000 1.066 45 A HN 0.240 nan 8.150 nan 0.000 0.492 46 E N 1.734 122.032 120.200 0.163 0.000 2.187 46 E HA 0.480 4.830 4.350 -0.000 0.000 0.268 46 E C -0.638 175.849 176.600 -0.189 0.000 0.896 46 E CA -0.706 55.708 56.400 0.022 0.000 0.766 46 E CB 1.639 31.335 29.700 -0.007 0.000 1.142 46 E HN 0.651 nan 8.360 nan 0.000 0.408 47 E N 3.370 123.328 120.200 -0.403 0.000 2.283 47 E HA 0.303 4.653 4.350 -0.000 0.000 0.278 47 E C -1.053 175.288 176.600 -0.431 0.000 1.027 47 E CA -0.658 55.242 56.400 -0.833 0.000 0.843 47 E CB 0.731 30.006 29.700 -0.709 0.000 1.062 47 E HN 0.462 nan 8.360 nan 0.000 0.401 48 I N 3.267 123.594 120.570 -0.406 0.000 2.608 48 I HA 0.247 4.417 4.170 -0.000 0.000 0.295 48 I C -0.886 175.125 176.117 -0.176 0.000 1.049 48 I CA -0.512 60.659 61.300 -0.215 0.000 1.063 48 I CB 2.006 39.919 38.000 -0.146 0.000 1.248 48 I HN 0.465 nan 8.210 nan 0.000 0.424 49 Q N 4.628 124.359 119.800 -0.115 0.000 2.271 49 Q HA 0.396 4.736 4.340 -0.000 0.000 0.268 49 Q C -0.170 175.798 176.000 -0.054 0.000 1.021 49 Q CA -0.353 55.401 55.803 -0.083 0.000 0.802 49 Q CB 1.061 29.753 28.738 -0.078 0.000 1.282 49 Q HN 0.509 nan 8.270 nan 0.000 0.431 50 N N 3.258 121.934 118.700 -0.040 0.000 2.708 50 N HA -0.248 4.492 4.740 -0.000 0.000 0.251 50 N C 0.044 175.540 175.510 -0.024 0.000 1.017 50 N CA 1.861 54.896 53.050 -0.025 0.000 0.742 50 N CB -0.922 37.553 38.487 -0.021 0.000 0.943 50 N HN 1.353 nan 8.380 nan 0.000 0.539 51 G N -0.315 108.468 108.800 -0.028 0.000 2.204 51 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 51 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 51 G C -0.437 174.446 174.900 -0.028 0.000 1.062 51 G CA 0.599 45.685 45.100 -0.023 0.000 0.798 51 G HN 0.751 nan 8.290 nan 0.000 0.496 52 E N -0.765 119.411 120.200 -0.040 0.000 2.388 52 E HA 0.401 4.751 4.350 -0.000 0.000 0.289 52 E C -0.216 176.349 176.600 -0.059 0.000 0.944 52 E CA -0.863 55.512 56.400 -0.041 0.000 0.792 52 E CB 1.886 31.566 29.700 -0.034 0.000 1.239 52 E HN 0.242 nan 8.360 nan 0.000 0.412 53 V N 4.774 124.655 119.914 -0.055 0.000 2.479 53 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 53 V C 1.134 177.187 176.094 -0.069 0.000 1.031 53 V CA 0.153 62.410 62.300 -0.071 0.000 1.038 53 V CB 1.061 32.852 31.823 -0.054 0.000 0.981 53 V HN 0.679 nan 8.190 nan 0.000 0.478 54 V N 5.094 124.951 119.914 -0.095 0.000 2.599 54 V HA 0.170 4.290 4.120 -0.000 0.000 0.245 54 V C 0.799 176.856 176.094 -0.063 0.000 1.046 54 V CA 1.335 63.586 62.300 -0.080 0.000 1.065 54 V CB -0.257 31.504 31.823 -0.103 0.000 0.703 54 V HN 0.987 nan 8.190 nan 0.000 0.464 55 R N -0.104 120.353 120.500 -0.072 0.000 2.765 55 R HA 0.291 4.631 4.340 -0.000 0.000 0.277 55 R C -1.881 174.405 176.300 -0.024 0.000 1.028 55 R CA -0.695 55.383 56.100 -0.037 0.000 0.860 55 R CB 1.064 31.352 30.300 -0.021 0.000 1.270 55 R HN 0.031 nan 8.270 nan 0.000 0.484 56 K N 2.566 122.969 120.400 0.005 0.000 2.484 56 K HA 0.245 4.565 4.320 -0.000 0.000 0.226 56 K C -0.318 176.310 176.600 0.047 0.000 1.031 56 K CA -0.640 55.663 56.287 0.026 0.000 1.026 56 K CB 1.639 34.149 32.500 0.017 0.000 1.412 56 K HN 0.429 nan 8.250 nan 0.000 0.492 57 V N -0.758 119.204 119.914 0.081 0.000 2.775 57 V HA 0.276 4.396 4.120 -0.000 0.000 0.299 57 V C 1.374 177.509 176.094 0.067 0.000 1.062 57 V CA -0.148 62.202 62.300 0.082 0.000 1.063 57 V CB 1.240 33.138 31.823 0.124 0.000 0.994 57 V HN 0.697 nan 8.190 nan 0.000 0.483 58 G N 2.740 111.566 108.800 0.044 0.000 2.422 58 G HA2 0.197 4.157 3.960 -0.000 0.000 0.218 58 G HA3 0.197 4.157 3.960 -0.000 0.000 0.218 58 G C 0.606 175.522 174.900 0.026 0.000 1.140 58 G CA 0.879 45.998 45.100 0.031 0.000 0.775 58 G HN 1.473 nan 8.290 nan 0.000 0.545 59 S N -2.557 113.158 115.700 0.024 0.000 2.565 59 S HA 0.622 5.092 4.470 -0.000 0.000 0.269 59 S C -1.626 172.968 174.600 -0.010 0.000 1.153 59 S CA -0.437 57.764 58.200 0.001 0.000 0.835 59 S CB 2.301 65.497 63.200 -0.007 0.000 1.122 59 S HN 0.920 nan 8.310 nan 0.000 0.462 60 V N 0.858 120.734 119.914 -0.064 0.000 3.000 60 V HA 0.680 4.800 4.120 -0.000 0.000 0.300 60 V C -1.830 174.173 176.094 -0.153 0.000 1.251 60 V CA -0.500 61.732 62.300 -0.113 0.000 0.972 60 V CB 2.042 33.739 31.823 -0.211 0.000 1.065 60 V HN 1.089 nan 8.190 nan 0.000 0.431 61 V N 7.702 127.545 119.914 -0.119 0.000 2.313 61 V HA 0.517 4.637 4.120 -0.000 0.000 0.278 61 V C 0.111 176.136 176.094 -0.115 0.000 1.017 61 V CA -0.275 61.966 62.300 -0.098 0.000 0.823 61 V CB 1.085 32.876 31.823 -0.052 0.000 1.010 61 V HN 0.669 nan 8.190 nan 0.000 0.443 62 I N 4.839 125.320 120.570 -0.149 0.000 2.428 62 I HA 0.464 4.634 4.170 -0.000 0.000 0.296 62 I C 0.617 176.699 176.117 -0.060 0.000 0.985 62 I CA -0.684 60.537 61.300 -0.132 0.000 1.260 62 I CB 1.077 38.950 38.000 -0.211 0.000 1.389 62 I HN 0.354 nan 8.210 nan 0.000 0.484 63 R N 3.802 124.280 120.500 -0.036 0.000 2.267 63 R HA 0.139 4.479 4.340 -0.000 0.000 0.319 63 R C 1.150 177.447 176.300 -0.005 0.000 1.067 63 R CA 0.010 56.100 56.100 -0.017 0.000 0.936 63 R CB 1.171 31.460 30.300 -0.018 0.000 1.006 63 R HN 0.962 nan 8.270 nan 0.000 0.452 64 G N 2.876 111.686 108.800 0.018 0.000 2.547 64 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.221 64 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.221 64 G C 1.076 175.991 174.900 0.025 0.000 1.140 64 G CA 0.825 45.947 45.100 0.036 0.000 0.760 64 G HN 0.665 nan 8.290 nan 0.000 0.583 65 D N -0.040 120.368 120.400 0.013 0.000 2.265 65 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 65 D C 2.032 178.337 176.300 0.009 0.000 0.977 65 D CA 1.471 55.477 54.000 0.009 0.000 0.871 65 D CB -0.102 40.694 40.800 -0.007 0.000 0.925 65 D HN 0.301 nan 8.370 nan 0.000 0.485 66 T N -0.186 114.371 114.554 0.005 0.000 3.067 66 T HA 0.078 4.428 4.350 -0.000 0.000 0.257 66 T C 0.856 175.557 174.700 0.000 0.000 1.105 66 T CA -0.203 61.900 62.100 0.005 0.000 1.104 66 T CB 0.737 69.610 68.868 0.008 0.000 0.925 66 T HN -0.096 nan 8.240 nan 0.000 0.498 67 V N 1.914 121.827 119.914 -0.002 0.000 2.715 67 V HA 0.115 4.235 4.120 -0.000 0.000 0.299 67 V C 1.264 177.357 176.094 -0.001 0.000 1.054 67 V CA 0.141 62.431 62.300 -0.017 0.000 1.077 67 V CB 1.550 33.364 31.823 -0.013 0.000 0.972 67 V HN 0.092 nan 8.190 nan 0.000 0.484 68 V N 3.684 123.582 119.914 -0.027 0.000 2.743 68 V HA 0.336 4.456 4.120 -0.000 0.000 0.237 68 V C 0.094 176.292 176.094 0.172 0.000 1.113 68 V CA 0.883 63.215 62.300 0.053 0.000 1.141 68 V CB 0.408 32.256 31.823 0.042 0.000 0.873 68 V HN 0.853 nan 8.190 nan 0.000 0.486 69 F N -1.868 118.089 119.950 0.012 0.000 2.713 69 F HA 0.823 5.350 4.527 -0.000 0.000 0.311 69 F C -1.573 174.229 175.800 0.005 0.000 1.141 69 F CA -1.375 56.627 58.000 0.003 0.000 0.939 69 F CB 1.404 40.405 39.000 0.002 0.000 1.325 69 F HN -0.272 nan 8.300 nan 0.000 0.453 70 V N 1.844 121.945 119.914 0.310 0.000 2.686 70 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 70 V C -0.839 175.391 176.094 0.226 0.000 1.065 70 V CA -0.163 62.240 62.300 0.172 0.000 0.894 70 V CB 1.264 33.114 31.823 0.046 0.000 1.004 70 V HN 1.220 nan 8.190 nan 0.000 0.424 71 S N 4.083 119.910 115.700 0.212 0.000 2.550 71 S HA 0.804 5.274 4.470 -0.000 0.000 0.270 71 S C -3.353 171.307 174.600 0.100 0.000 1.145 71 S CA -1.616 56.672 58.200 0.146 0.000 0.852 71 S CB 2.532 65.830 63.200 0.163 0.000 1.119 71 S HN 0.421 nan 8.310 nan 0.000 0.465 72 P HA 0.443 nan 4.420 nan 0.000 0.269 72 P C -0.655 176.678 177.300 0.055 0.000 1.215 72 P CA 0.007 63.136 63.100 0.048 0.000 0.780 72 P CB 0.470 32.189 31.700 0.031 0.000 0.898 73 A N 0.000 122.849 122.820 0.048 0.000 2.254 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 73 A CA 0.000 52.065 52.037 0.047 0.000 0.836 73 A CB 0.000 19.029 19.000 0.049 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486