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 2vxa_1_G DATA FIRST_RESID 3 DATA SEQUENCE DHVYKIVELT GSSPNGIEEA VNNAIARAGE TLRHLRWFEV VDTRGHIEGG DATA SEQUENCE RVNHWQVTVK VGFTLEG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.232 176.300 -0.113 0.000 2.045 3 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 3 D CB 0.000 40.853 40.800 0.089 0.000 0.688 4 H N -1.133 117.876 119.070 -0.101 0.000 2.771 4 H HA 0.555 5.110 4.556 -0.001 0.000 0.364 4 H C 0.049 175.193 175.328 -0.306 0.000 1.133 4 H CA -0.091 55.803 56.048 -0.258 0.000 1.423 4 H CB 1.040 30.545 29.762 -0.428 0.000 1.425 4 H HN 0.440 nan 8.280 nan 0.000 0.606 5 V N 2.671 122.423 119.914 -0.269 0.000 2.604 5 V HA 0.315 4.435 4.120 -0.001 0.000 0.305 5 V C -0.933 174.941 176.094 -0.367 0.000 1.043 5 V CA -0.769 61.410 62.300 -0.202 0.000 0.888 5 V CB 0.844 32.615 31.823 -0.086 0.000 0.995 5 V HN 0.622 nan 8.190 nan 0.000 0.429 6 Y N 2.125 122.433 120.300 0.013 0.000 2.524 6 Y HA 0.661 5.211 4.550 -0.001 0.000 0.344 6 Y C 0.025 175.786 175.900 -0.232 0.000 1.012 6 Y CA -1.004 57.048 58.100 -0.080 0.000 1.068 6 Y CB 1.832 40.358 38.460 0.109 0.000 1.249 6 Y HN 0.486 nan 8.280 nan 0.000 0.468 7 K N 2.339 122.472 120.400 -0.445 0.000 2.207 7 K HA 0.716 5.036 4.320 -0.001 0.000 0.255 7 K C -1.570 174.701 176.600 -0.549 0.000 0.941 7 K CA -0.485 55.488 56.287 -0.524 0.000 0.825 7 K CB 1.056 33.134 32.500 -0.704 0.000 1.119 7 K HN 0.733 nan 8.250 nan 0.000 0.430 8 I N 5.150 125.587 120.570 -0.221 0.000 2.382 8 I HA 0.235 4.405 4.170 -0.001 0.000 0.286 8 I C -0.426 175.692 176.117 0.000 0.000 1.002 8 I CA -1.153 60.068 61.300 -0.131 0.000 1.135 8 I CB 1.668 39.626 38.000 -0.070 0.000 1.288 8 I HN 0.359 nan 8.210 nan 0.000 0.448 9 V N 2.130 122.099 119.914 0.090 0.000 2.769 9 V HA 0.577 4.696 4.120 -0.001 0.000 0.312 9 V C -0.388 175.738 176.094 0.053 0.000 1.058 9 V CA -0.698 61.665 62.300 0.105 0.000 0.952 9 V CB 1.939 33.865 31.823 0.171 0.000 1.019 9 V HN 0.810 nan 8.190 nan 0.000 0.445 10 E N 2.557 122.781 120.200 0.041 0.000 2.133 10 E HA 0.704 5.054 4.350 -0.001 0.000 0.274 10 E C -1.495 175.117 176.600 0.019 0.000 0.930 10 E CA -0.611 55.807 56.400 0.029 0.000 0.770 10 E CB 1.431 31.149 29.700 0.030 0.000 1.104 10 E HN 0.776 nan 8.360 nan 0.000 0.403 11 L N 2.674 123.903 121.223 0.010 0.000 2.388 11 L HA 0.506 4.846 4.340 -0.001 0.000 0.264 11 L C -0.246 176.623 176.870 -0.002 0.000 0.998 11 L CA -0.948 53.889 54.840 -0.004 0.000 0.817 11 L CB 2.319 44.364 42.059 -0.024 0.000 1.338 11 L HN 0.417 nan 8.230 nan 0.000 0.414 12 T N 0.451 115.002 114.554 -0.005 0.000 2.809 12 T HA 0.694 5.044 4.350 -0.001 0.000 0.284 12 T C -0.085 174.611 174.700 -0.007 0.000 0.992 12 T CA -0.410 61.691 62.100 0.002 0.000 0.957 12 T CB 1.011 69.886 68.868 0.012 0.000 0.942 12 T HN 0.742 nan 8.240 nan 0.000 0.439 13 G N 2.342 111.139 108.800 -0.006 0.000 2.425 13 G HA2 0.560 4.519 3.960 -0.001 0.000 0.302 13 G HA3 0.560 4.519 3.960 -0.001 0.000 0.302 13 G C -0.780 174.138 174.900 0.029 0.000 1.159 13 G CA -0.550 44.545 45.100 -0.007 0.000 0.865 13 G HN 0.793 nan 8.290 nan 0.000 0.515 14 S N -0.968 114.753 115.700 0.035 0.000 2.542 14 S HA 0.793 5.263 4.470 -0.001 0.000 0.293 14 S C -0.623 174.045 174.600 0.113 0.000 1.089 14 S CA -0.440 57.808 58.200 0.080 0.000 0.961 14 S CB 1.781 64.994 63.200 0.021 0.000 1.062 14 S HN 1.221 nan 8.310 nan 0.000 0.483 15 S N 2.914 118.734 115.700 0.201 0.000 2.560 15 S HA 0.513 4.983 4.470 -0.001 0.000 0.283 15 S C -2.682 172.093 174.600 0.293 0.000 1.141 15 S CA -0.967 57.347 58.200 0.190 0.000 0.902 15 S CB 1.786 65.051 63.200 0.109 0.000 1.104 15 S HN 0.476 nan 8.310 nan 0.000 0.454 16 P HA 0.141 nan 4.420 nan 0.000 0.245 16 P C 0.424 177.875 177.300 0.251 0.000 1.212 16 P CA 0.515 63.730 63.100 0.192 0.000 0.774 16 P CB 0.031 31.772 31.700 0.068 0.000 0.999 17 N N -0.532 118.271 118.700 0.171 0.000 2.454 17 N HA 0.160 4.899 4.740 -0.001 0.000 0.177 17 N C 1.257 176.656 175.510 -0.185 0.000 1.049 17 N CA 1.193 54.267 53.050 0.041 0.000 0.887 17 N CB 0.855 39.338 38.487 -0.007 0.000 1.095 17 N HN 0.197 nan 8.380 nan 0.000 0.446 18 G N -0.203 108.365 108.800 -0.387 0.000 2.333 18 G HA2 0.146 4.106 3.960 -0.001 0.000 0.288 18 G HA3 0.146 4.106 3.960 -0.001 0.000 0.288 18 G C 0.264 174.825 174.900 -0.565 0.000 1.286 18 G CA -0.573 43.945 45.100 -0.970 0.000 0.865 18 G HN -0.030 nan 8.290 nan 0.000 0.506 19 I N 0.357 120.594 120.570 -0.555 0.000 2.193 19 I HA -0.019 4.151 4.170 -0.001 0.000 0.240 19 I C 2.643 178.682 176.117 -0.131 0.000 1.084 19 I CA 1.610 62.767 61.300 -0.238 0.000 1.365 19 I CB -0.215 37.674 38.000 -0.185 0.000 1.064 19 I HN 0.603 nan 8.210 nan 0.000 0.410 20 E N 0.822 120.940 120.200 -0.137 0.000 2.153 20 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 20 E C 2.003 178.550 176.600 -0.089 0.000 0.988 20 E CA 1.144 57.491 56.400 -0.088 0.000 0.811 20 E CB -0.107 29.551 29.700 -0.070 0.000 0.746 20 E HN 0.435 nan 8.360 nan 0.000 0.466 21 E N 0.485 120.628 120.200 -0.095 0.000 2.072 21 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 21 E C 1.982 178.555 176.600 -0.046 0.000 0.985 21 E CA 1.155 57.516 56.400 -0.065 0.000 0.801 21 E CB -0.402 29.264 29.700 -0.057 0.000 0.750 21 E HN 0.290 nan 8.360 nan 0.000 0.452 22 A N 0.899 123.702 122.820 -0.029 0.000 1.917 22 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 22 A C 2.486 180.043 177.584 -0.044 0.000 1.182 22 A CA 1.970 54.011 52.037 0.005 0.000 0.633 22 A CB -1.035 18.008 19.000 0.072 0.000 0.819 22 A HN 0.255 nan 8.150 nan 0.000 0.448 23 V N -0.182 119.680 119.914 -0.088 0.000 2.453 23 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 23 V C 1.744 177.709 176.094 -0.214 0.000 1.048 23 V CA 2.566 64.760 62.300 -0.177 0.000 1.049 23 V CB -1.080 30.583 31.823 -0.267 0.000 0.672 23 V HN 0.627 nan 8.190 nan 0.000 0.457 24 N N 1.042 119.645 118.700 -0.162 0.000 2.104 24 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 24 N C 1.716 177.164 175.510 -0.103 0.000 1.024 24 N CA 2.033 55.003 53.050 -0.134 0.000 0.853 24 N CB -0.355 38.078 38.487 -0.090 0.000 1.008 24 N HN 0.694 nan 8.380 nan 0.000 0.424 25 N N 0.452 119.106 118.700 -0.077 0.000 2.069 25 N HA -0.180 4.560 4.740 -0.001 0.000 0.191 25 N C 1.843 177.310 175.510 -0.072 0.000 1.031 25 N CA 1.022 54.038 53.050 -0.058 0.000 0.852 25 N CB -0.150 38.318 38.487 -0.031 0.000 1.018 25 N HN 0.234 nan 8.380 nan 0.000 0.423 26 A N 1.186 123.954 122.820 -0.086 0.000 1.908 26 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 26 A C 2.143 179.660 177.584 -0.111 0.000 1.181 26 A CA 1.221 53.203 52.037 -0.091 0.000 0.627 26 A CB -0.614 18.327 19.000 -0.097 0.000 0.818 26 A HN 0.216 nan 8.150 nan 0.000 0.445 27 I N -0.644 119.839 120.570 -0.145 0.000 2.353 27 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 27 I C 2.929 178.984 176.117 -0.104 0.000 1.119 27 I CA 0.744 61.959 61.300 -0.143 0.000 1.417 27 I CB -0.259 37.621 38.000 -0.199 0.000 1.078 27 I HN 0.355 nan 8.210 nan 0.000 0.421 28 A N 0.821 123.587 122.820 -0.091 0.000 1.859 28 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 28 A C 2.403 179.943 177.584 -0.074 0.000 1.198 28 A CA 1.639 53.633 52.037 -0.072 0.000 0.629 28 A CB -0.645 18.320 19.000 -0.059 0.000 0.830 28 A HN 0.241 nan 8.150 nan 0.000 0.446 29 R N -0.708 119.748 120.500 -0.073 0.000 2.159 29 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 29 R C 2.326 178.571 176.300 -0.092 0.000 1.131 29 R CA 1.251 57.308 56.100 -0.072 0.000 0.982 29 R CB -0.600 29.663 30.300 -0.062 0.000 0.868 29 R HN 0.570 nan 8.270 nan 0.000 0.453 30 A N -0.127 122.629 122.820 -0.107 0.000 1.929 30 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 30 A C 2.301 179.785 177.584 -0.166 0.000 1.176 30 A CA 1.471 53.422 52.037 -0.144 0.000 0.628 30 A CB -0.663 18.250 19.000 -0.145 0.000 0.816 30 A HN 0.416 nan 8.150 nan 0.000 0.444 31 G N -0.348 108.374 108.800 -0.129 0.000 2.422 31 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.218 31 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.218 31 G C 1.359 176.191 174.900 -0.114 0.000 1.140 31 G CA 0.931 45.959 45.100 -0.120 0.000 0.775 31 G HN 0.651 nan 8.290 nan 0.000 0.545 32 E N -0.595 119.546 120.200 -0.098 0.000 2.077 32 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 32 E C 2.495 179.036 176.600 -0.098 0.000 0.989 32 E CA 1.485 57.834 56.400 -0.085 0.000 0.800 32 E CB -0.090 29.569 29.700 -0.069 0.000 0.746 32 E HN 0.416 nan 8.360 nan 0.000 0.452 33 T N -0.416 114.066 114.554 -0.120 0.000 3.034 33 T HA 0.071 4.420 4.350 -0.001 0.000 0.248 33 T C 0.492 175.087 174.700 -0.175 0.000 1.040 33 T CA -0.104 61.921 62.100 -0.125 0.000 1.107 33 T CB 0.238 69.040 68.868 -0.109 0.000 0.932 33 T HN -0.179 nan 8.240 nan 0.000 0.474 34 L N 2.303 123.370 121.223 -0.260 0.000 2.376 34 L HA 0.672 5.011 4.340 -0.001 0.000 0.267 34 L C 0.325 177.011 176.870 -0.307 0.000 1.035 34 L CA -0.775 53.829 54.840 -0.393 0.000 0.800 34 L CB 1.162 42.729 42.059 -0.820 0.000 1.290 34 L HN 0.382 nan 8.230 nan 0.000 0.462 35 R N -0.837 119.488 120.500 -0.292 0.000 2.725 35 R HA 0.474 4.814 4.340 -0.001 0.000 0.277 35 R C -1.081 175.141 176.300 -0.130 0.000 0.987 35 R CA -0.741 55.187 56.100 -0.287 0.000 0.901 35 R CB 1.085 31.165 30.300 -0.367 0.000 1.207 35 R HN 0.722 nan 8.270 nan 0.000 0.463 36 H N 0.616 119.733 119.070 0.078 0.000 2.882 36 H HA -0.101 4.455 4.556 -0.001 0.000 0.314 36 H C -0.613 174.843 175.328 0.214 0.000 1.270 36 H CA 0.387 56.525 56.048 0.151 0.000 1.165 36 H CB -1.465 28.409 29.762 0.187 0.000 1.436 36 H HN 0.438 nan 8.280 nan 0.000 0.431 37 L N 0.598 121.938 121.223 0.196 0.000 2.477 37 L HA 0.112 4.451 4.340 -0.001 0.000 0.272 37 L C 1.562 178.567 176.870 0.224 0.000 1.157 37 L CA 0.132 55.085 54.840 0.189 0.000 0.889 37 L CB 0.590 42.690 42.059 0.068 0.000 1.158 37 L HN 0.369 nan 8.230 nan 0.000 0.473 38 R N 2.940 123.598 120.500 0.263 0.000 2.098 38 R HA 0.175 4.514 4.340 -0.001 0.000 0.203 38 R C -0.223 176.312 176.300 0.392 0.000 1.166 38 R CA 0.590 56.895 56.100 0.342 0.000 1.090 38 R CB 0.359 30.952 30.300 0.487 0.000 0.992 38 R HN 0.777 nan 8.270 nan 0.000 0.477 39 W N 0.499 121.858 121.300 0.097 0.000 3.062 39 W HA 0.613 5.272 4.660 -0.001 0.000 0.336 39 W C -1.312 175.306 176.519 0.165 0.000 1.224 39 W CA -1.499 55.881 57.345 0.060 0.000 1.159 39 W CB 0.499 29.913 29.460 -0.077 0.000 1.454 39 W HN -0.068 nan 8.180 nan 0.000 0.569 40 F N 0.146 120.116 119.950 0.033 0.000 2.620 40 F HA 0.792 5.319 4.527 -0.001 0.000 0.320 40 F C -1.185 174.682 175.800 0.111 0.000 1.069 40 F CA -1.531 56.421 58.000 -0.080 0.000 0.953 40 F CB 2.289 41.263 39.000 -0.044 0.000 1.322 40 F HN 0.602 nan 8.300 nan 0.000 0.479 41 E N 1.594 121.911 120.200 0.195 0.000 2.275 41 E HA 0.495 4.844 4.350 -0.001 0.000 0.270 41 E C -1.884 174.865 176.600 0.249 0.000 0.882 41 E CA -0.969 55.510 56.400 0.131 0.000 0.758 41 E CB 2.686 32.464 29.700 0.130 0.000 1.195 41 E HN 0.701 nan 8.360 nan 0.000 0.419 42 V N 5.118 125.173 119.914 0.235 0.000 2.470 42 V HA 0.005 4.124 4.120 -0.001 0.000 0.276 42 V C 1.210 177.378 176.094 0.123 0.000 1.040 42 V CA 0.233 62.653 62.300 0.199 0.000 1.008 42 V CB 1.031 32.966 31.823 0.187 0.000 0.990 42 V HN 0.691 nan 8.190 nan 0.000 0.477 43 V N 2.692 122.669 119.914 0.105 0.000 3.174 43 V HA 0.304 4.423 4.120 -0.001 0.000 0.254 43 V C 0.307 176.443 176.094 0.070 0.000 1.120 43 V CA 1.380 63.727 62.300 0.078 0.000 1.114 43 V CB 0.157 32.020 31.823 0.067 0.000 0.756 43 V HN 0.986 nan 8.190 nan 0.000 0.467 44 D N -1.341 119.106 120.400 0.078 0.000 2.687 44 D HA 0.320 4.959 4.640 -0.001 0.000 0.213 44 D C -1.134 175.219 176.300 0.087 0.000 1.218 44 D CA -0.048 53.995 54.000 0.072 0.000 0.768 44 D CB 1.462 42.298 40.800 0.059 0.000 1.855 44 D HN 0.116 nan 8.370 nan 0.000 0.508 45 T N 3.649 118.262 114.554 0.097 0.000 2.809 45 T HA 0.727 5.076 4.350 -0.001 0.000 0.284 45 T C -0.200 174.569 174.700 0.115 0.000 0.992 45 T CA -0.638 61.541 62.100 0.132 0.000 0.957 45 T CB 1.136 70.106 68.868 0.169 0.000 0.942 45 T HN 0.295 nan 8.240 nan 0.000 0.439 46 R N 0.966 121.532 120.500 0.111 0.000 2.922 46 R HA 0.909 5.248 4.340 -0.001 0.000 0.256 46 R C -0.372 175.940 176.300 0.020 0.000 1.138 46 R CA -1.252 54.881 56.100 0.054 0.000 0.995 46 R CB 2.067 32.392 30.300 0.042 0.000 1.226 46 R HN 0.781 nan 8.270 nan 0.000 0.481 47 G N -0.712 108.061 108.800 -0.045 0.000 2.547 47 G HA2 0.186 4.145 3.960 -0.001 0.000 0.291 47 G HA3 0.186 4.145 3.960 -0.001 0.000 0.291 47 G C -2.116 172.754 174.900 -0.049 0.000 1.471 47 G CA -0.528 44.511 45.100 -0.102 0.000 0.798 47 G HN 0.479 nan 8.290 nan 0.000 0.504 48 H N 0.150 119.165 119.070 -0.092 0.000 2.463 48 H HA 0.601 5.156 4.556 -0.001 0.000 0.332 48 H C -0.573 174.691 175.328 -0.107 0.000 1.127 48 H CA -0.262 55.761 56.048 -0.041 0.000 1.238 48 H CB 1.437 31.257 29.762 0.096 0.000 1.478 48 H HN 0.289 nan 8.280 nan 0.000 0.499 49 I N 3.820 124.062 120.570 -0.546 0.000 2.362 49 I HA 0.134 4.303 4.170 -0.001 0.000 0.289 49 I C -0.377 175.536 176.117 -0.339 0.000 0.994 49 I CA -0.479 60.608 61.300 -0.356 0.000 1.158 49 I CB 1.801 39.639 38.000 -0.270 0.000 1.315 49 I HN 0.502 nan 8.210 nan 0.000 0.451 50 E N 4.194 124.313 120.200 -0.135 0.000 2.248 50 E HA 0.655 5.005 4.350 -0.001 0.000 0.267 50 E C 0.324 176.896 176.600 -0.047 0.000 0.877 50 E CA 0.285 56.661 56.400 -0.040 0.000 0.759 50 E CB 1.800 31.527 29.700 0.045 0.000 1.182 50 E HN 0.738 nan 8.360 nan 0.000 0.418 51 G N 3.127 111.908 108.800 -0.032 0.000 2.611 51 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.301 51 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.301 51 G C 0.599 175.469 174.900 -0.050 0.000 1.233 51 G CA 0.045 45.125 45.100 -0.033 0.000 0.993 51 G HN 1.087 nan 8.290 nan 0.000 0.553 52 G N 0.352 109.124 108.800 -0.046 0.000 4.222 52 G HA2 0.620 4.580 3.960 -0.001 0.000 0.301 52 G HA3 0.620 4.580 3.960 -0.001 0.000 0.301 52 G C 0.300 175.165 174.900 -0.059 0.000 1.171 52 G CA 0.679 45.747 45.100 -0.054 0.000 0.937 52 G HN 0.914 nan 8.290 nan 0.000 0.557 53 R N -1.107 119.351 120.500 -0.071 0.000 2.795 53 R HA 0.638 4.977 4.340 -0.001 0.000 0.275 53 R C -1.106 175.120 176.300 -0.124 0.000 0.981 53 R CA -0.959 55.096 56.100 -0.075 0.000 0.917 53 R CB 1.770 32.044 30.300 -0.042 0.000 1.202 53 R HN -0.134 nan 8.270 nan 0.000 0.469 54 V N 3.093 122.909 119.914 -0.163 0.000 2.479 54 V HA -0.028 4.091 4.120 -0.001 0.000 0.281 54 V C 0.680 176.645 176.094 -0.214 0.000 1.031 54 V CA -0.039 62.088 62.300 -0.288 0.000 1.038 54 V CB 0.314 31.802 31.823 -0.558 0.000 0.981 54 V HN 0.986 nan 8.190 nan 0.000 0.478 55 N N 3.681 122.256 118.700 -0.208 0.000 2.294 55 N HA 0.023 4.763 4.740 -0.001 0.000 0.186 55 N C 0.138 175.346 175.510 -0.503 0.000 1.107 55 N CA 0.048 52.927 53.050 -0.285 0.000 0.884 55 N CB 0.394 38.719 38.487 -0.270 0.000 1.030 55 N HN 0.777 nan 8.380 nan 0.000 0.482 56 H N -1.013 118.027 119.070 -0.050 0.000 2.840 56 H HA 0.328 4.883 4.556 -0.001 0.000 0.340 56 H C -1.457 173.804 175.328 -0.111 0.000 1.004 56 H CA -0.711 55.335 56.048 -0.004 0.000 1.288 56 H CB 0.750 30.527 29.762 0.024 0.000 1.607 56 H HN 0.036 nan 8.280 nan 0.000 0.522 57 W N 2.849 124.231 121.300 0.138 0.000 2.322 57 W HA 0.382 5.043 4.660 0.001 0.000 0.307 57 W C -0.327 176.238 176.519 0.076 0.000 1.220 57 W CA -0.477 56.920 57.345 0.086 0.000 1.210 57 W CB 0.924 30.415 29.460 0.051 0.000 1.223 57 W HN 0.470 nan 8.180 nan 0.000 0.511 58 Q N 2.529 122.475 119.800 0.243 0.000 2.363 58 Q HA 0.451 4.791 4.340 -0.001 0.000 0.265 58 Q C -0.968 175.116 176.000 0.140 0.000 1.032 58 Q CA -0.663 55.228 55.803 0.148 0.000 0.746 58 Q CB 1.914 30.701 28.738 0.083 0.000 1.237 58 Q HN 0.215 nan 8.270 nan 0.000 0.475 59 V N 2.143 122.128 119.914 0.118 0.000 2.347 59 V HA 0.392 4.511 4.120 -0.001 0.000 0.280 59 V C 0.231 176.361 176.094 0.059 0.000 1.021 59 V CA -0.623 61.735 62.300 0.097 0.000 0.847 59 V CB 1.513 33.387 31.823 0.084 0.000 0.990 59 V HN 0.751 nan 8.190 nan 0.000 0.444 60 T N 4.101 118.693 114.554 0.062 0.000 2.875 60 T HA 0.718 5.068 4.350 -0.001 0.000 0.284 60 T C -0.866 173.872 174.700 0.062 0.000 0.995 60 T CA -0.388 61.741 62.100 0.049 0.000 1.060 60 T CB 1.552 70.445 68.868 0.042 0.000 0.967 60 T HN 0.483 nan 8.240 nan 0.000 0.476 61 V N 3.752 123.697 119.914 0.053 0.000 3.012 61 V HA 0.595 4.715 4.120 -0.001 0.000 0.307 61 V C -1.108 175.027 176.094 0.069 0.000 1.166 61 V CA -0.958 61.392 62.300 0.083 0.000 0.974 61 V CB 2.568 34.413 31.823 0.038 0.000 1.040 61 V HN 1.022 nan 8.190 nan 0.000 0.428 62 K N 3.267 123.724 120.400 0.095 0.000 2.244 62 K HA 0.777 5.097 4.320 -0.001 0.000 0.260 62 K C -1.436 175.158 176.600 -0.011 0.000 0.951 62 K CA -0.521 55.789 56.287 0.038 0.000 0.826 62 K CB 2.105 34.628 32.500 0.038 0.000 1.108 62 K HN 0.446 nan 8.250 nan 0.000 0.433 63 V N 1.986 121.860 119.914 -0.067 0.000 2.448 63 V HA 0.484 4.604 4.120 -0.001 0.000 0.295 63 V C 0.186 176.113 176.094 -0.278 0.000 1.025 63 V CA -0.908 61.315 62.300 -0.129 0.000 0.859 63 V CB 1.790 33.605 31.823 -0.012 0.000 0.988 63 V HN 0.915 nan 8.190 nan 0.000 0.431 64 G N 4.158 112.487 108.800 -0.784 0.000 2.343 64 G HA2 0.759 4.719 3.960 -0.001 0.000 0.319 64 G HA3 0.759 4.719 3.960 -0.001 0.000 0.319 64 G C -1.118 173.558 174.900 -0.374 0.000 1.126 64 G CA -0.361 44.048 45.100 -1.150 0.000 0.889 64 G HN 0.748 nan 8.290 nan 0.000 0.457 65 F N -0.642 119.234 119.950 -0.123 0.000 2.619 65 F HA 0.648 5.174 4.527 -0.001 0.000 0.308 65 F C -0.139 175.828 175.800 0.278 0.000 1.097 65 F CA -1.363 56.709 58.000 0.121 0.000 0.953 65 F CB 0.906 39.940 39.000 0.056 0.000 1.287 65 F HN 0.374 nan 8.300 nan 0.000 0.446 66 T N 3.884 118.697 114.554 0.432 0.000 2.834 66 T HA 0.373 4.723 4.350 -0.001 0.000 0.298 66 T C 0.035 174.842 174.700 0.179 0.000 0.966 66 T CA -0.203 61.984 62.100 0.144 0.000 1.141 66 T CB 0.409 69.314 68.868 0.061 0.000 0.905 66 T HN 0.528 nan 8.240 nan 0.000 0.535 67 L N 3.773 124.993 121.223 -0.006 0.000 2.290 67 L HA 0.287 4.626 4.340 -0.001 0.000 0.284 67 L C 0.896 177.772 176.870 0.009 0.000 1.078 67 L CA -0.447 54.425 54.840 0.054 0.000 0.815 67 L CB 0.940 42.988 42.059 -0.020 0.000 1.162 67 L HN 0.775 nan 8.230 nan 0.000 0.435 68 E N 2.089 122.326 120.200 0.061 0.000 2.513 68 E HA 0.651 5.000 4.350 -0.001 0.000 0.225 68 E C 0.468 177.082 176.600 0.024 0.000 1.019 68 E CA -0.126 56.279 56.400 0.009 0.000 1.041 68 E CB 0.098 29.796 29.700 -0.002 0.000 2.093 68 E HN 0.544 nan 8.360 nan 0.000 0.551 69 G N 0.000 108.830 108.800 0.049 0.000 5.446 69 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 69 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 69 G CA 0.000 nan 45.100 nan 0.000 0.502 69 G HN 0.000 nan 8.290 nan 0.000 0.925