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 3m3j_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.227 176.300 -0.121 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.075 0.000 0.000 2 Q N 2.348 122.048 119.800 -0.166 0.000 2.241 2 Q HA 0.851 5.195 4.340 0.007 0.000 0.254 2 Q C -1.152 174.599 176.000 -0.414 0.000 0.917 2 Q CA -0.741 54.894 55.803 -0.279 0.000 0.919 2 Q CB 1.708 30.265 28.738 -0.303 0.000 1.237 2 Q HN 0.644 nan 8.270 nan 0.000 0.434 3 I N -1.326 118.966 120.570 -0.464 0.000 3.002 3 I HA 0.626 4.800 4.170 0.007 0.000 0.310 3 I C -1.306 174.433 176.117 -0.630 0.000 1.087 3 I CA -1.249 59.733 61.300 -0.531 0.000 1.017 3 I CB 1.826 39.683 38.000 -0.238 0.000 1.226 3 I HN 0.426 nan 8.210 nan 0.000 0.443 4 F N 2.286 122.217 119.950 -0.032 0.000 2.469 4 F HA 0.664 5.192 4.527 0.002 0.000 0.332 4 F C -0.290 175.471 175.800 -0.066 0.000 1.103 4 F CA -1.088 56.886 58.000 -0.043 0.000 0.979 4 F CB 2.148 41.121 39.000 -0.044 0.000 1.137 4 F HN 0.086 nan 8.300 nan 0.000 0.463 5 V N 3.547 123.522 119.914 0.103 0.000 2.378 5 V HA 0.345 4.469 4.120 0.007 0.000 0.288 5 V C -0.424 175.665 176.094 -0.007 0.000 1.016 5 V CA -1.087 61.224 62.300 0.017 0.000 0.840 5 V CB 1.445 33.274 31.823 0.011 0.000 0.994 5 V HN 0.656 nan 8.190 nan 0.000 0.431 6 K N 3.012 123.346 120.400 -0.109 0.000 2.206 6 K HA 0.556 4.880 4.320 0.007 0.000 0.264 6 K C 0.397 177.008 176.600 0.019 0.000 0.967 6 K CA -0.497 55.734 56.287 -0.094 0.000 0.844 6 K CB 1.977 34.332 32.500 -0.241 0.000 1.099 6 K HN 0.826 nan 8.250 nan 0.000 0.441 7 T N -0.740 113.848 114.554 0.057 0.000 2.788 7 T HA 0.225 4.579 4.350 0.007 0.000 0.287 7 T C 0.881 175.656 174.700 0.125 0.000 1.007 7 T CA -0.668 61.483 62.100 0.085 0.000 1.005 7 T CB 0.424 69.322 68.868 0.051 0.000 1.012 7 T HN 0.452 nan 8.240 nan 0.000 0.530 8 L N 1.446 122.727 121.223 0.097 0.000 2.783 8 L HA 0.225 4.569 4.340 0.007 0.000 0.236 8 L C 1.577 178.471 176.870 0.040 0.000 1.225 8 L CA -0.038 54.845 54.840 0.071 0.000 1.026 8 L CB -0.558 41.521 42.059 0.033 0.000 1.314 8 L HN 1.053 nan 8.230 nan 0.000 0.489 9 T N -5.749 108.829 114.554 0.040 0.000 3.058 9 T HA 0.317 4.671 4.350 0.007 0.000 0.278 9 T C 1.181 175.895 174.700 0.023 0.000 0.974 9 T CA 0.434 62.549 62.100 0.025 0.000 0.893 9 T CB 1.147 70.027 68.868 0.021 0.000 1.138 9 T HN 0.285 nan 8.240 nan 0.000 0.529 10 G N 1.430 110.249 108.800 0.031 0.000 2.192 10 G HA2 -0.174 3.790 3.960 0.007 0.000 0.193 10 G HA3 -0.174 3.790 3.960 0.007 0.000 0.193 10 G C -0.165 174.745 174.900 0.016 0.000 0.999 10 G CA -0.131 44.982 45.100 0.022 0.000 0.659 10 G HN 0.752 nan 8.290 nan 0.000 0.503 11 K N 1.062 121.474 120.400 0.020 0.000 2.143 11 K HA 0.623 4.947 4.320 0.007 0.000 0.272 11 K C -0.640 175.968 176.600 0.014 0.000 1.001 11 K CA -0.114 56.182 56.287 0.015 0.000 0.915 11 K CB 0.788 33.299 32.500 0.018 0.000 1.047 11 K HN 0.025 nan 8.250 nan 0.000 0.458 12 T N 5.034 119.594 114.554 0.010 0.000 2.792 12 T HA 0.418 4.772 4.350 0.007 0.000 0.280 12 T C -0.303 174.427 174.700 0.050 0.000 0.990 12 T CA -0.695 61.416 62.100 0.019 0.000 0.960 12 T CB 0.397 69.256 68.868 -0.014 0.000 0.939 12 T HN 0.605 nan 8.240 nan 0.000 0.439 13 I N -0.184 120.427 120.570 0.069 0.000 2.797 13 I HA 0.816 4.990 4.170 0.007 0.000 0.307 13 I C -0.401 175.789 176.117 0.121 0.000 1.033 13 I CA -0.839 60.506 61.300 0.076 0.000 1.071 13 I CB 2.235 40.260 38.000 0.042 0.000 1.255 13 I HN 0.338 nan 8.210 nan 0.000 0.445 14 T N 4.988 119.599 114.554 0.096 0.000 2.823 14 T HA 0.683 5.037 4.350 0.007 0.000 0.279 14 T C -0.323 174.360 174.700 -0.028 0.000 0.998 14 T CA -0.510 61.620 62.100 0.049 0.000 0.994 14 T CB 1.414 70.333 68.868 0.086 0.000 0.960 14 T HN 0.401 nan 8.240 nan 0.000 0.448 15 L N 1.904 123.070 121.223 -0.094 0.000 2.370 15 L HA 0.639 4.983 4.340 0.007 0.000 0.266 15 L C -0.291 176.512 176.870 -0.111 0.000 1.002 15 L CA -1.164 53.626 54.840 -0.082 0.000 0.818 15 L CB 2.226 44.242 42.059 -0.073 0.000 1.325 15 L HN 0.517 nan 8.230 nan 0.000 0.418 16 E N 2.110 122.263 120.200 -0.078 0.000 2.109 16 E HA 0.545 4.899 4.350 0.007 0.000 0.278 16 E C -1.164 175.396 176.600 -0.066 0.000 0.954 16 E CA -0.503 55.851 56.400 -0.076 0.000 0.779 16 E CB 1.383 31.051 29.700 -0.053 0.000 1.093 16 E HN 0.376 nan 8.360 nan 0.000 0.401 17 V N 0.875 120.744 119.914 -0.075 0.000 3.160 17 V HA 0.703 4.826 4.120 0.007 0.000 0.310 17 V C -0.659 175.400 176.094 -0.058 0.000 1.181 17 V CA -1.026 61.236 62.300 -0.064 0.000 1.047 17 V CB 2.110 33.888 31.823 -0.074 0.000 1.068 17 V HN 0.523 nan 8.190 nan 0.000 0.441 18 E N 1.251 121.422 120.200 -0.047 0.000 2.221 18 E HA 0.491 4.844 4.350 0.007 0.000 0.268 18 E C -2.225 174.348 176.600 -0.044 0.000 0.933 18 E CA -2.276 54.098 56.400 -0.042 0.000 0.809 18 E CB 1.999 31.680 29.700 -0.033 0.000 1.190 18 E HN 0.485 nan 8.360 nan 0.000 0.406 19 P HA -0.165 nan 4.420 nan 0.000 0.217 19 P C 1.060 178.337 177.300 -0.038 0.000 1.148 19 P CA 1.495 64.570 63.100 -0.043 0.000 0.828 19 P CB 0.224 31.902 31.700 -0.037 0.000 0.783 20 S N -2.734 112.946 115.700 -0.033 0.000 2.603 20 S HA 0.010 4.484 4.470 0.007 0.000 0.220 20 S C 0.648 175.232 174.600 -0.026 0.000 0.967 20 S CA -0.096 58.086 58.200 -0.030 0.000 0.920 20 S CB -0.859 62.325 63.200 -0.026 0.000 0.773 20 S HN 0.014 nan 8.310 nan 0.000 0.529 21 D N 3.854 124.238 120.400 -0.026 0.000 2.424 21 D HA 0.195 4.839 4.640 0.007 0.000 0.244 21 D C 0.664 176.957 176.300 -0.011 0.000 1.134 21 D CA 0.497 54.485 54.000 -0.021 0.000 0.881 21 D CB 1.372 42.157 40.800 -0.026 0.000 1.191 21 D HN 0.493 nan 8.370 nan 0.000 0.445 22 T N -0.390 114.161 114.554 -0.004 0.000 2.828 22 T HA 0.135 4.489 4.350 0.007 0.000 0.290 22 T C 1.902 176.613 174.700 0.020 0.000 1.019 22 T CA -0.898 61.208 62.100 0.010 0.000 1.031 22 T CB 0.812 69.685 68.868 0.009 0.000 1.001 22 T HN 0.129 nan 8.240 nan 0.000 0.531 23 I N 0.617 121.215 120.570 0.045 0.000 2.208 23 I HA -0.152 4.022 4.170 0.007 0.000 0.245 23 I C 2.571 178.701 176.117 0.022 0.000 1.097 23 I CA 1.651 62.976 61.300 0.041 0.000 1.363 23 I CB -1.440 36.603 38.000 0.073 0.000 1.051 23 I HN 0.942 nan 8.210 nan 0.000 0.413 24 E N 1.185 121.398 120.200 0.022 0.000 2.085 24 E HA -0.253 4.101 4.350 0.007 0.000 0.194 24 E C 1.885 178.489 176.600 0.006 0.000 0.994 24 E CA 1.507 57.915 56.400 0.013 0.000 0.801 24 E CB 0.082 29.790 29.700 0.012 0.000 0.743 24 E HN 0.462 nan 8.360 nan 0.000 0.453 25 N N 0.236 118.938 118.700 0.002 0.000 2.120 25 N HA -0.137 4.607 4.740 0.007 0.000 0.188 25 N C 1.966 177.472 175.510 -0.007 0.000 1.024 25 N CA 1.266 54.314 53.050 -0.004 0.000 0.852 25 N CB -0.424 38.058 38.487 -0.008 0.000 1.003 25 N HN 0.077 nan 8.380 nan 0.000 0.424 26 V N 1.877 121.786 119.914 -0.008 0.000 2.287 26 V HA -0.228 3.896 4.120 0.007 0.000 0.248 26 V C 2.193 178.282 176.094 -0.008 0.000 1.053 26 V CA 1.555 63.847 62.300 -0.014 0.000 1.027 26 V CB -0.438 31.374 31.823 -0.019 0.000 0.646 26 V HN 0.323 nan 8.190 nan 0.000 0.447 27 K N 0.233 120.632 120.400 -0.001 0.000 2.103 27 K HA -0.157 4.167 4.320 0.007 0.000 0.207 27 K C 2.292 178.892 176.600 0.001 0.000 1.048 27 K CA 1.476 57.764 56.287 0.002 0.000 0.930 27 K CB -0.419 32.085 32.500 0.007 0.000 0.716 27 K HN 0.500 nan 8.250 nan 0.000 0.444 28 A N 1.856 124.675 122.820 -0.001 0.000 1.933 28 A HA -0.190 4.134 4.320 0.007 0.000 0.218 28 A C 1.876 179.458 177.584 -0.004 0.000 1.175 28 A CA 1.479 53.515 52.037 -0.002 0.000 0.628 28 A CB -0.243 18.756 19.000 -0.002 0.000 0.814 28 A HN 0.199 nan 8.150 nan 0.000 0.444 29 K N -0.418 119.977 120.400 -0.007 0.000 2.097 29 K HA -0.016 4.308 4.320 0.007 0.000 0.205 29 K C 1.718 178.314 176.600 -0.007 0.000 1.050 29 K CA 1.449 57.730 56.287 -0.010 0.000 0.938 29 K CB -0.342 32.148 32.500 -0.017 0.000 0.718 29 K HN 0.530 nan 8.250 nan 0.000 0.442 30 I N 1.229 121.796 120.570 -0.005 0.000 2.226 30 I HA -0.306 3.868 4.170 0.007 0.000 0.245 30 I C 2.802 178.921 176.117 0.002 0.000 1.100 30 I CA 1.204 62.504 61.300 -0.000 0.000 1.374 30 I CB -0.243 37.759 38.000 0.003 0.000 1.057 30 I HN 0.269 nan 8.210 nan 0.000 0.413 31 Q N 1.007 120.808 119.800 0.002 0.000 2.096 31 Q HA -0.267 4.077 4.340 0.007 0.000 0.204 31 Q C 1.680 177.681 176.000 0.002 0.000 0.982 31 Q CA 2.003 57.808 55.803 0.003 0.000 0.850 31 Q CB 0.020 28.760 28.738 0.003 0.000 0.901 31 Q HN 0.437 nan 8.270 nan 0.000 0.422 32 D N 0.219 120.619 120.400 -0.000 0.000 2.149 32 D HA -0.152 4.492 4.640 0.007 0.000 0.198 32 D C 1.609 177.910 176.300 0.001 0.000 0.990 32 D CA 1.327 55.327 54.000 -0.001 0.000 0.839 32 D CB 0.038 40.836 40.800 -0.003 0.000 0.948 32 D HN 0.337 nan 8.370 nan 0.000 0.460 33 K N -0.097 120.303 120.400 0.001 0.000 2.128 33 K HA 0.029 4.353 4.320 0.007 0.000 0.202 33 K C 1.530 178.133 176.600 0.006 0.000 1.050 33 K CA 0.605 56.894 56.287 0.003 0.000 0.966 33 K CB 0.395 32.898 32.500 0.004 0.000 0.759 33 K HN 0.012 nan 8.250 nan 0.000 0.454 34 E N -0.674 119.530 120.200 0.006 0.000 2.473 34 E HA 0.079 4.433 4.350 0.007 0.000 0.204 34 E C 0.923 177.527 176.600 0.007 0.000 0.994 34 E CA 0.479 56.883 56.400 0.008 0.000 0.945 34 E CB 1.156 30.862 29.700 0.010 0.000 0.990 34 E HN 0.426 nan 8.360 nan 0.000 0.493 35 G N 2.209 111.013 108.800 0.006 0.000 2.148 35 G HA2 -0.293 3.671 3.960 0.007 0.000 0.254 35 G HA3 -0.293 3.671 3.960 0.007 0.000 0.254 35 G C 0.286 175.190 174.900 0.006 0.000 0.981 35 G CA 0.341 45.444 45.100 0.005 0.000 0.670 35 G HN 0.260 nan 8.290 nan 0.000 0.528 36 I N 1.886 122.460 120.570 0.007 0.000 2.352 36 I HA 0.288 4.462 4.170 0.007 0.000 0.290 36 I C -1.868 174.253 176.117 0.007 0.000 1.036 36 I CA -2.372 58.933 61.300 0.008 0.000 1.336 36 I CB 1.284 39.290 38.000 0.010 0.000 1.407 36 I HN -0.148 nan 8.210 nan 0.000 0.497 37 P HA 0.083 nan 4.420 nan 0.000 0.268 37 P C -2.076 175.228 177.300 0.007 0.000 1.205 37 P CA -1.069 62.035 63.100 0.006 0.000 0.771 37 P CB 0.160 31.864 31.700 0.006 0.000 0.858 38 P HA -0.232 nan 4.420 nan 0.000 0.216 38 P C 0.843 178.149 177.300 0.010 0.000 1.150 38 P CA 1.618 64.723 63.100 0.008 0.000 0.843 38 P CB -0.230 31.474 31.700 0.007 0.000 0.787 39 D N -1.042 119.363 120.400 0.009 0.000 2.310 39 D HA -0.172 4.472 4.640 0.007 0.000 0.212 39 D C 1.547 177.853 176.300 0.010 0.000 0.965 39 D CA 1.080 55.085 54.000 0.009 0.000 0.879 39 D CB -1.131 39.673 40.800 0.008 0.000 0.921 39 D HN 0.273 nan 8.370 nan 0.000 0.510 40 Q N -0.600 119.206 119.800 0.010 0.000 2.392 40 Q HA 0.118 4.462 4.340 0.007 0.000 0.203 40 Q C 0.162 176.169 176.000 0.012 0.000 0.917 40 Q CA 0.089 55.898 55.803 0.010 0.000 0.939 40 Q CB 0.388 29.132 28.738 0.009 0.000 1.063 40 Q HN 0.435 nan 8.270 nan 0.000 0.516 41 Q N 0.815 120.623 119.800 0.013 0.000 2.241 41 Q HA 0.357 4.700 4.340 0.007 0.000 0.254 41 Q C -0.546 175.464 176.000 0.017 0.000 0.917 41 Q CA -0.324 55.488 55.803 0.015 0.000 0.919 41 Q CB 1.185 29.931 28.738 0.014 0.000 1.237 41 Q HN -0.118 nan 8.270 nan 0.000 0.434 42 R N 2.418 122.930 120.500 0.020 0.000 2.513 42 R HA 0.491 4.835 4.340 0.007 0.000 0.301 42 R C -1.026 175.290 176.300 0.026 0.000 0.968 42 R CA -0.547 55.565 56.100 0.020 0.000 0.872 42 R CB 1.096 31.407 30.300 0.018 0.000 1.177 42 R HN 0.585 nan 8.270 nan 0.000 0.444 43 L N 4.286 125.521 121.223 0.020 0.000 2.322 43 L HA 0.624 4.968 4.340 0.007 0.000 0.279 43 L C -0.031 176.852 176.870 0.023 0.000 1.036 43 L CA -0.767 54.087 54.840 0.025 0.000 0.807 43 L CB 1.304 43.365 42.059 0.004 0.000 1.226 43 L HN 0.425 nan 8.230 nan 0.000 0.433 44 I N 2.364 122.976 120.570 0.069 0.000 2.545 44 I HA 0.480 4.654 4.170 0.007 0.000 0.292 44 I C -1.105 175.117 176.117 0.176 0.000 1.040 44 I CA -0.413 60.934 61.300 0.079 0.000 1.068 44 I CB 2.238 40.281 38.000 0.071 0.000 1.251 44 I HN 0.316 nan 8.210 nan 0.000 0.424 45 F N 4.778 124.672 119.950 -0.093 0.000 2.608 45 F HA 0.647 5.177 4.527 0.005 0.000 0.309 45 F C 0.423 176.183 175.800 -0.067 0.000 1.103 45 F CA -0.380 57.574 58.000 -0.075 0.000 0.954 45 F CB 2.054 40.951 39.000 -0.171 0.000 1.267 45 F HN 0.665 nan 8.300 nan 0.000 0.444 46 A N 3.206 125.635 122.820 -0.651 0.000 2.783 46 A HA 0.144 4.468 4.320 0.007 0.000 0.292 46 A C 1.643 179.122 177.584 -0.174 0.000 1.495 46 A CA 1.681 53.470 52.037 -0.413 0.000 0.787 46 A CB -2.244 16.575 19.000 -0.302 0.000 1.017 46 A HN 2.771 nan 8.150 nan 0.000 0.516 47 G N -2.209 106.507 108.800 -0.140 0.000 2.184 47 G HA2 -0.104 3.860 3.960 0.007 0.000 0.264 47 G HA3 -0.104 3.860 3.960 0.007 0.000 0.264 47 G C -0.037 174.832 174.900 -0.052 0.000 0.975 47 G CA 1.462 46.509 45.100 -0.089 0.000 0.642 47 G HN 2.284 nan 8.290 nan 0.000 0.536 48 K N -0.314 120.063 120.400 -0.039 0.000 2.443 48 K HA 0.753 5.077 4.320 0.007 0.000 0.251 48 K C -0.224 176.364 176.600 -0.019 0.000 0.972 48 K CA -1.060 55.217 56.287 -0.017 0.000 0.833 48 K CB 1.059 33.561 32.500 0.003 0.000 1.317 48 K HN 0.175 nan 8.250 nan 0.000 0.441 49 Q N 1.342 121.137 119.800 -0.008 0.000 2.332 49 Q HA 0.245 4.588 4.340 0.007 0.000 0.263 49 Q C -0.399 175.585 176.000 -0.026 0.000 0.979 49 Q CA -0.285 55.513 55.803 -0.009 0.000 0.885 49 Q CB 0.569 29.311 28.738 0.008 0.000 1.218 49 Q HN 0.439 nan 8.270 nan 0.000 0.405 50 L N 2.034 123.218 121.223 -0.065 0.000 2.375 50 L HA 0.274 4.618 4.340 0.007 0.000 0.271 50 L C 0.315 177.217 176.870 0.053 0.000 1.107 50 L CA -0.303 54.483 54.840 -0.091 0.000 0.806 50 L CB 0.591 42.511 42.059 -0.233 0.000 1.146 50 L HN 0.520 nan 8.230 nan 0.000 0.447 51 E N 1.006 121.307 120.200 0.169 0.000 2.216 51 E HA 0.058 4.412 4.350 0.007 0.000 0.279 51 E C -0.220 176.450 176.600 0.117 0.000 0.997 51 E CA -0.702 55.776 56.400 0.131 0.000 0.817 51 E CB 1.573 31.355 29.700 0.137 0.000 1.096 51 E HN 0.491 nan 8.360 nan 0.000 0.393 52 D N 2.549 122.991 120.400 0.070 0.000 2.158 52 D HA -0.137 4.507 4.640 0.007 0.000 0.197 52 D C 1.681 178.009 176.300 0.048 0.000 0.995 52 D CA 1.273 55.305 54.000 0.052 0.000 0.846 52 D CB -0.102 40.718 40.800 0.033 0.000 0.941 52 D HN 0.690 nan 8.370 nan 0.000 0.456 53 G N -0.287 108.539 108.800 0.043 0.000 2.985 53 G HA2 -0.067 3.897 3.960 0.007 0.000 0.209 53 G HA3 -0.067 3.897 3.960 0.007 0.000 0.209 53 G C 0.849 175.758 174.900 0.015 0.000 1.165 53 G CA -0.187 44.926 45.100 0.023 0.000 0.776 53 G HN 0.002 nan 8.290 nan 0.000 0.541 54 R N 0.640 121.163 120.500 0.039 0.000 2.528 54 R HA 0.426 4.770 4.340 0.007 0.000 0.271 54 R C 0.551 176.861 176.300 0.017 0.000 1.056 54 R CA -0.118 55.974 56.100 -0.012 0.000 1.117 54 R CB 0.680 30.957 30.300 -0.039 0.000 1.085 54 R HN 0.235 nan 8.270 nan 0.000 0.530 55 T N -2.354 112.168 114.554 -0.053 0.000 2.936 55 T HA 0.334 4.688 4.350 0.007 0.000 0.282 55 T C 1.841 176.555 174.700 0.023 0.000 1.003 55 T CA -0.875 61.214 62.100 -0.018 0.000 1.005 55 T CB 0.755 69.595 68.868 -0.047 0.000 1.097 55 T HN 0.407 nan 8.240 nan 0.000 0.532 56 L N 1.024 122.259 121.223 0.019 0.000 2.012 56 L HA -0.126 4.218 4.340 0.007 0.000 0.210 56 L C 3.174 180.032 176.870 -0.021 0.000 1.073 56 L CA 1.873 56.717 54.840 0.006 0.000 0.748 56 L CB -0.901 41.123 42.059 -0.058 0.000 0.891 56 L HN 0.951 nan 8.230 nan 0.000 0.431 57 S N -1.217 114.455 115.700 -0.048 0.000 2.419 57 S HA -0.189 4.285 4.470 0.007 0.000 0.233 57 S C 1.538 176.089 174.600 -0.083 0.000 1.016 57 S CA 1.188 59.356 58.200 -0.054 0.000 0.974 57 S CB -0.451 62.719 63.200 -0.049 0.000 0.786 57 S HN 0.362 nan 8.310 nan 0.000 0.492 58 D N 1.039 121.342 120.400 -0.162 0.000 2.221 58 D HA -0.087 4.557 4.640 0.007 0.000 0.204 58 D C 0.830 176.910 176.300 -0.365 0.000 0.982 58 D CA 1.180 54.991 54.000 -0.314 0.000 0.857 58 D CB -0.326 40.175 40.800 -0.499 0.000 0.934 58 D HN 0.699 nan 8.370 nan 0.000 0.475 59 Y N -0.282 119.997 120.300 -0.036 0.000 2.485 59 Y HA 0.183 4.736 4.550 0.006 0.000 0.260 59 Y C 0.771 176.677 175.900 0.010 0.000 1.173 59 Y CA -0.333 57.767 58.100 0.001 0.000 1.252 59 Y CB -0.229 38.199 38.460 -0.054 0.000 1.123 59 Y HN -0.111 nan 8.280 nan 0.000 0.524 60 N N 1.087 119.830 118.700 0.072 0.000 2.725 60 N HA -0.238 4.506 4.740 0.007 0.000 0.249 60 N C -0.633 174.887 175.510 0.017 0.000 1.103 60 N CA -0.097 52.987 53.050 0.058 0.000 0.707 60 N CB -0.830 37.720 38.487 0.106 0.000 1.043 60 N HN 0.327 nan 8.380 nan 0.000 0.553 61 I N 1.882 122.375 120.570 -0.128 0.000 2.517 61 I HA -0.037 4.137 4.170 0.007 0.000 0.285 61 I C 1.013 177.059 176.117 -0.119 0.000 1.106 61 I CA 0.434 61.564 61.300 -0.283 0.000 1.402 61 I CB 0.679 38.381 38.000 -0.496 0.000 1.399 61 I HN 0.211 nan 8.210 nan 0.000 0.535 62 Q N 6.754 126.517 119.800 -0.061 0.000 2.814 62 Q HA 0.452 4.796 4.340 0.007 0.000 0.283 62 Q C -0.803 175.172 176.000 -0.042 0.000 1.071 62 Q CA -1.322 54.461 55.803 -0.034 0.000 0.849 62 Q CB 1.017 29.758 28.738 0.004 0.000 1.437 62 Q HN 0.490 nan 8.270 nan 0.000 0.492 63 K N 0.516 120.894 120.400 -0.038 0.000 2.489 63 K HA -0.044 4.280 4.320 0.007 0.000 0.278 63 K C -0.605 175.977 176.600 -0.029 0.000 1.000 63 K CA 0.294 56.546 56.287 -0.059 0.000 1.012 63 K CB 0.349 32.821 32.500 -0.047 0.000 0.903 63 K HN 0.705 nan 8.250 nan 0.000 0.485 64 E N -0.639 119.502 120.200 -0.098 0.000 3.801 64 E HA -0.164 4.190 4.350 0.007 0.000 0.319 64 E C -0.718 175.996 176.600 0.190 0.000 0.784 64 E CA 1.120 57.538 56.400 0.031 0.000 1.183 64 E CB -2.150 27.668 29.700 0.196 0.000 1.601 64 E HN 0.730 nan 8.360 nan 0.000 0.441 65 S N 0.618 116.366 115.700 0.081 0.000 2.576 65 S HA 0.292 4.766 4.470 0.007 0.000 0.272 65 S C 0.487 175.218 174.600 0.219 0.000 1.352 65 S CA 0.292 58.589 58.200 0.162 0.000 1.021 65 S CB 0.993 64.235 63.200 0.069 0.000 0.887 65 S HN 0.177 nan 8.310 nan 0.000 0.542 66 T N 2.884 117.605 114.554 0.279 0.000 2.779 66 T HA 0.513 4.866 4.350 0.007 0.000 0.280 66 T C -0.322 174.502 174.700 0.206 0.000 0.987 66 T CA -0.479 61.750 62.100 0.214 0.000 0.966 66 T CB 0.387 69.331 68.868 0.127 0.000 0.933 66 T HN 0.318 nan 8.240 nan 0.000 0.442 67 L N 2.725 123.999 121.223 0.085 0.000 2.334 67 L HA 0.589 4.933 4.340 0.007 0.000 0.270 67 L C -0.222 176.604 176.870 -0.073 0.000 1.018 67 L CA -1.082 53.818 54.840 0.100 0.000 0.811 67 L CB 1.244 43.331 42.059 0.046 0.000 1.271 67 L HN 0.666 nan 8.230 nan 0.000 0.443 68 H N 0.891 120.015 119.070 0.089 0.000 2.533 68 H HA 0.568 5.128 4.556 0.007 0.000 0.343 68 H C -0.964 174.385 175.328 0.035 0.000 1.160 68 H CA -0.531 55.548 56.048 0.052 0.000 1.218 68 H CB 2.058 31.840 29.762 0.033 0.000 1.566 68 H HN 0.231 nan 8.280 nan 0.000 0.522 69 L N 3.581 124.890 121.223 0.144 0.000 2.356 69 L HA 0.575 4.919 4.340 0.007 0.000 0.277 69 L C -1.119 175.797 176.870 0.076 0.000 0.996 69 L CA -0.773 54.117 54.840 0.082 0.000 0.822 69 L CB 1.115 43.204 42.059 0.050 0.000 1.256 69 L HN 0.547 nan 8.230 nan 0.000 0.413 70 V N 2.731 122.677 119.914 0.054 0.000 3.001 70 V HA 0.697 4.821 4.120 0.007 0.000 0.314 70 V C -1.045 175.065 176.094 0.026 0.000 1.099 70 V CA -0.888 61.434 62.300 0.037 0.000 0.989 70 V CB 1.993 33.832 31.823 0.027 0.000 1.040 70 V HN 0.607 nan 8.190 nan 0.000 0.434 71 L N 3.237 124.473 121.223 0.021 0.000 2.309 71 L HA 0.677 5.021 4.340 0.007 0.000 0.282 71 L C 0.159 177.037 176.870 0.012 0.000 1.036 71 L CA -0.314 54.536 54.840 0.016 0.000 0.806 71 L CB 1.357 43.425 42.059 0.015 0.000 1.220 71 L HN 0.803 nan 8.230 nan 0.000 0.429 72 R N 4.244 124.751 120.500 0.011 0.000 2.310 72 R HA 0.451 4.795 4.340 0.007 0.000 0.316 72 R C -1.198 175.107 176.300 0.008 0.000 1.004 72 R CA -0.577 55.528 56.100 0.009 0.000 0.900 72 R CB 0.660 30.965 30.300 0.009 0.000 1.152 72 R HN 0.397 nan 8.270 nan 0.000 0.513 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.344 4.340 0.007 0.000 0.249 73 L CA 0.000 54.844 54.840 0.007 0.000 0.813 73 L CB 0.000 42.063 42.059 0.006 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502