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_B 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 0.000 176.278 176.300 -0.036 0.000 2.045 3 D CA 0.000 53.944 54.000 -0.094 0.000 0.868 3 D CB 0.000 40.689 40.800 -0.186 0.000 0.688 4 H N -0.936 118.073 119.070 -0.101 0.000 2.972 4 H HA 0.462 5.011 4.556 -0.012 0.000 0.343 4 H C -0.322 174.817 175.328 -0.316 0.000 1.054 4 H CA 0.007 55.892 56.048 -0.270 0.000 1.412 4 H CB 1.068 30.597 29.762 -0.388 0.000 1.385 4 H HN 0.365 nan 8.280 nan 0.000 0.600 5 V N 4.567 124.325 119.914 -0.260 0.000 2.555 5 V HA 0.214 4.326 4.120 -0.013 0.000 0.302 5 V C -0.877 175.007 176.094 -0.349 0.000 1.038 5 V CA -0.686 61.509 62.300 -0.175 0.000 0.887 5 V CB 1.057 32.841 31.823 -0.065 0.000 0.991 5 V HN 0.564 nan 8.190 nan 0.000 0.434 6 Y N 2.318 122.620 120.300 0.003 0.000 2.509 6 Y HA 0.654 5.195 4.550 -0.014 0.000 0.341 6 Y C 0.082 175.845 175.900 -0.228 0.000 1.038 6 Y CA -1.061 56.991 58.100 -0.080 0.000 1.089 6 Y CB 1.683 40.224 38.460 0.136 0.000 1.241 6 Y HN 0.467 nan 8.280 nan 0.000 0.468 7 K N 2.325 122.464 120.400 -0.436 0.000 2.207 7 K HA 0.690 5.002 4.320 -0.013 0.000 0.255 7 K C -1.571 174.681 176.600 -0.579 0.000 0.941 7 K CA -0.461 55.500 56.287 -0.542 0.000 0.825 7 K CB 1.011 33.059 32.500 -0.753 0.000 1.119 7 K HN 0.719 nan 8.250 nan 0.000 0.430 8 I N 5.194 125.617 120.570 -0.246 0.000 2.362 8 I HA 0.248 4.410 4.170 -0.013 0.000 0.289 8 I C -0.379 175.720 176.117 -0.030 0.000 0.994 8 I CA -1.149 60.056 61.300 -0.158 0.000 1.158 8 I CB 1.647 39.599 38.000 -0.081 0.000 1.315 8 I HN 0.335 nan 8.210 nan 0.000 0.451 9 V N 2.024 121.975 119.914 0.061 0.000 2.667 9 V HA 0.561 4.673 4.120 -0.013 0.000 0.308 9 V C -0.389 175.732 176.094 0.046 0.000 1.048 9 V CA -0.764 61.590 62.300 0.090 0.000 0.928 9 V CB 1.884 33.807 31.823 0.167 0.000 1.004 9 V HN 0.784 nan 8.190 nan 0.000 0.444 10 E N 2.488 122.709 120.200 0.036 0.000 2.134 10 E HA 0.701 5.043 4.350 -0.013 0.000 0.278 10 E C -1.437 175.173 176.600 0.017 0.000 0.959 10 E CA -0.560 55.856 56.400 0.026 0.000 0.783 10 E CB 1.386 31.102 29.700 0.027 0.000 1.095 10 E HN 0.751 nan 8.360 nan 0.000 0.399 11 L N 2.644 123.873 121.223 0.009 0.000 2.371 11 L HA 0.512 4.844 4.340 -0.013 0.000 0.262 11 L C -0.272 176.596 176.870 -0.003 0.000 1.006 11 L CA -0.901 53.936 54.840 -0.005 0.000 0.818 11 L CB 2.359 44.403 42.059 -0.024 0.000 1.354 11 L HN 0.414 nan 8.230 nan 0.000 0.415 12 T N 0.488 115.038 114.554 -0.006 0.000 2.847 12 T HA 0.672 5.014 4.350 -0.013 0.000 0.291 12 T C -0.156 174.540 174.700 -0.007 0.000 0.998 12 T CA -0.423 61.677 62.100 0.001 0.000 0.967 12 T CB 0.931 69.806 68.868 0.011 0.000 0.954 12 T HN 0.740 nan 8.240 nan 0.000 0.441 13 G N 2.424 111.221 108.800 -0.006 0.000 2.425 13 G HA2 0.551 4.503 3.960 -0.013 0.000 0.302 13 G HA3 0.551 4.503 3.960 -0.013 0.000 0.302 13 G C -0.722 174.195 174.900 0.029 0.000 1.159 13 G CA -0.520 44.575 45.100 -0.007 0.000 0.865 13 G HN 0.768 nan 8.290 nan 0.000 0.515 14 S N -0.838 114.882 115.700 0.035 0.000 2.536 14 S HA 0.783 5.245 4.470 -0.013 0.000 0.298 14 S C -0.537 174.135 174.600 0.120 0.000 1.083 14 S CA -0.481 57.768 58.200 0.082 0.000 0.995 14 S CB 1.707 64.920 63.200 0.022 0.000 1.058 14 S HN 1.111 nan 8.310 nan 0.000 0.488 15 S N 3.131 118.958 115.700 0.210 0.000 2.548 15 S HA 0.530 4.992 4.470 -0.013 0.000 0.278 15 S C -2.639 172.142 174.600 0.300 0.000 1.150 15 S CA -1.044 57.276 58.200 0.200 0.000 0.907 15 S CB 1.818 65.088 63.200 0.115 0.000 1.108 15 S HN 0.477 nan 8.310 nan 0.000 0.459 16 P HA 0.125 nan 4.420 nan 0.000 0.241 16 P C 0.451 177.898 177.300 0.246 0.000 1.191 16 P CA 0.506 63.721 63.100 0.190 0.000 0.771 16 P CB 0.056 31.794 31.700 0.065 0.000 0.929 17 N N -0.377 118.420 118.700 0.162 0.000 2.436 17 N HA 0.147 4.879 4.740 -0.013 0.000 0.178 17 N C 1.308 176.701 175.510 -0.195 0.000 1.026 17 N CA 1.321 54.391 53.050 0.033 0.000 0.880 17 N CB 0.530 39.009 38.487 -0.013 0.000 1.061 17 N HN 0.199 nan 8.380 nan 0.000 0.434 18 G N -0.303 108.267 108.800 -0.382 0.000 2.333 18 G HA2 0.152 4.104 3.960 -0.013 0.000 0.288 18 G HA3 0.152 4.104 3.960 -0.013 0.000 0.288 18 G C 0.269 174.863 174.900 -0.510 0.000 1.286 18 G CA -0.556 43.970 45.100 -0.957 0.000 0.865 18 G HN -0.019 nan 8.290 nan 0.000 0.506 19 I N 0.348 120.611 120.570 -0.512 0.000 2.163 19 I HA -0.024 4.138 4.170 -0.013 0.000 0.240 19 I C 2.647 178.694 176.117 -0.117 0.000 1.081 19 I CA 1.632 62.806 61.300 -0.211 0.000 1.353 19 I CB -0.193 37.707 38.000 -0.166 0.000 1.054 19 I HN 0.603 nan 8.210 nan 0.000 0.407 20 E N 0.781 120.904 120.200 -0.128 0.000 2.110 20 E HA -0.224 4.118 4.350 -0.013 0.000 0.193 20 E C 2.015 178.565 176.600 -0.085 0.000 0.988 20 E CA 1.117 57.468 56.400 -0.082 0.000 0.804 20 E CB -0.116 29.545 29.700 -0.065 0.000 0.745 20 E HN 0.422 nan 8.360 nan 0.000 0.458 21 E N 0.556 120.702 120.200 -0.091 0.000 2.072 21 E HA -0.103 4.239 4.350 -0.013 0.000 0.191 21 E C 1.980 178.554 176.600 -0.043 0.000 0.985 21 E CA 1.194 57.557 56.400 -0.062 0.000 0.801 21 E CB -0.453 29.215 29.700 -0.053 0.000 0.750 21 E HN 0.293 nan 8.360 nan 0.000 0.452 22 A N 0.878 123.684 122.820 -0.023 0.000 1.892 22 A HA -0.202 4.110 4.320 -0.013 0.000 0.218 22 A C 2.492 180.051 177.584 -0.042 0.000 1.188 22 A CA 2.049 54.092 52.037 0.011 0.000 0.631 22 A CB -1.045 18.004 19.000 0.081 0.000 0.822 22 A HN 0.263 nan 8.150 nan 0.000 0.447 23 V N -0.342 119.521 119.914 -0.086 0.000 2.548 23 V HA -0.198 3.914 4.120 -0.013 0.000 0.249 23 V C 1.707 177.670 176.094 -0.220 0.000 1.055 23 V CA 2.500 64.692 62.300 -0.179 0.000 1.065 23 V CB -1.087 30.572 31.823 -0.274 0.000 0.681 23 V HN 0.616 nan 8.190 nan 0.000 0.462 24 N N 1.122 119.724 118.700 -0.163 0.000 2.120 24 N HA -0.168 4.564 4.740 -0.013 0.000 0.188 24 N C 1.706 177.153 175.510 -0.105 0.000 1.024 24 N CA 1.980 54.949 53.050 -0.136 0.000 0.852 24 N CB -0.344 38.089 38.487 -0.091 0.000 1.003 24 N HN 0.692 nan 8.380 nan 0.000 0.424 25 N N 0.361 119.014 118.700 -0.078 0.000 2.120 25 N HA -0.117 4.615 4.740 -0.013 0.000 0.188 25 N C 1.784 177.251 175.510 -0.072 0.000 1.024 25 N CA 0.841 53.856 53.050 -0.058 0.000 0.852 25 N CB -0.082 38.387 38.487 -0.031 0.000 1.003 25 N HN 0.228 nan 8.380 nan 0.000 0.424 26 A N 1.200 123.968 122.820 -0.087 0.000 1.902 26 A HA -0.085 4.227 4.320 -0.013 0.000 0.217 26 A C 2.118 179.633 177.584 -0.115 0.000 1.181 26 A CA 1.051 53.032 52.037 -0.093 0.000 0.623 26 A CB -0.525 18.418 19.000 -0.096 0.000 0.818 26 A HN 0.176 nan 8.150 nan 0.000 0.443 27 I N -0.428 120.051 120.570 -0.151 0.000 2.353 27 I HA -0.200 3.962 4.170 -0.013 0.000 0.248 27 I C 2.930 178.982 176.117 -0.109 0.000 1.119 27 I CA 0.807 62.018 61.300 -0.148 0.000 1.417 27 I CB -0.246 37.633 38.000 -0.202 0.000 1.078 27 I HN 0.346 nan 8.210 nan 0.000 0.421 28 A N 0.726 123.488 122.820 -0.095 0.000 1.873 28 A HA -0.242 4.070 4.320 -0.013 0.000 0.218 28 A C 2.416 179.952 177.584 -0.079 0.000 1.193 28 A CA 1.595 53.587 52.037 -0.076 0.000 0.629 28 A CB -0.592 18.371 19.000 -0.062 0.000 0.826 28 A HN 0.239 nan 8.150 nan 0.000 0.447 29 R N -0.722 119.732 120.500 -0.077 0.000 2.152 29 R HA -0.066 4.266 4.340 -0.013 0.000 0.232 29 R C 2.307 178.550 176.300 -0.095 0.000 1.117 29 R CA 1.189 57.243 56.100 -0.076 0.000 0.981 29 R CB -0.554 29.707 30.300 -0.064 0.000 0.870 29 R HN 0.557 nan 8.270 nan 0.000 0.451 30 A N -0.150 122.604 122.820 -0.111 0.000 1.929 30 A HA -0.001 4.311 4.320 -0.013 0.000 0.216 30 A C 2.273 179.752 177.584 -0.175 0.000 1.176 30 A CA 1.433 53.381 52.037 -0.149 0.000 0.628 30 A CB -0.606 18.304 19.000 -0.149 0.000 0.816 30 A HN 0.409 nan 8.150 nan 0.000 0.444 31 G N -0.334 108.384 108.800 -0.137 0.000 2.422 31 G HA2 -0.163 3.789 3.960 -0.013 0.000 0.218 31 G HA3 -0.163 3.789 3.960 -0.013 0.000 0.218 31 G C 1.358 176.183 174.900 -0.125 0.000 1.140 31 G CA 0.918 45.939 45.100 -0.131 0.000 0.775 31 G HN 0.643 nan 8.290 nan 0.000 0.545 32 E N -0.579 119.557 120.200 -0.107 0.000 2.085 32 E HA -0.125 4.217 4.350 -0.013 0.000 0.194 32 E C 2.501 179.037 176.600 -0.106 0.000 0.994 32 E CA 1.520 57.864 56.400 -0.092 0.000 0.801 32 E CB -0.093 29.562 29.700 -0.075 0.000 0.743 32 E HN 0.423 nan 8.360 nan 0.000 0.453 33 T N -0.506 113.971 114.554 -0.129 0.000 3.034 33 T HA 0.075 4.417 4.350 -0.013 0.000 0.248 33 T C 0.455 175.042 174.700 -0.187 0.000 1.040 33 T CA -0.116 61.904 62.100 -0.133 0.000 1.107 33 T CB 0.251 69.050 68.868 -0.115 0.000 0.932 33 T HN -0.181 nan 8.240 nan 0.000 0.474 34 L N 2.245 123.304 121.223 -0.274 0.000 2.335 34 L HA 0.687 5.019 4.340 -0.013 0.000 0.268 34 L C 0.228 176.897 176.870 -0.335 0.000 1.016 34 L CA -0.810 53.778 54.840 -0.420 0.000 0.805 34 L CB 1.405 42.955 42.059 -0.847 0.000 1.311 34 L HN 0.373 nan 8.230 nan 0.000 0.456 35 R N -0.790 119.512 120.500 -0.331 0.000 2.698 35 R HA 0.479 4.811 4.340 -0.013 0.000 0.275 35 R C -1.087 175.100 176.300 -0.188 0.000 1.001 35 R CA -0.758 55.147 56.100 -0.325 0.000 0.896 35 R CB 1.109 31.178 30.300 -0.386 0.000 1.218 35 R HN 0.715 nan 8.270 nan 0.000 0.462 36 H N 0.502 119.587 119.070 0.026 0.000 2.882 36 H HA -0.105 4.445 4.556 -0.010 0.000 0.314 36 H C -0.588 174.841 175.328 0.168 0.000 1.270 36 H CA 0.397 56.500 56.048 0.092 0.000 1.165 36 H CB -1.495 28.319 29.762 0.087 0.000 1.436 36 H HN 0.436 nan 8.280 nan 0.000 0.431 37 L N 0.584 121.904 121.223 0.163 0.000 2.462 37 L HA 0.104 4.436 4.340 -0.013 0.000 0.272 37 L C 1.554 178.560 176.870 0.227 0.000 1.166 37 L CA 0.171 55.114 54.840 0.172 0.000 0.880 37 L CB 0.600 42.693 42.059 0.056 0.000 1.142 37 L HN 0.380 nan 8.230 nan 0.000 0.473 38 R N 2.877 123.549 120.500 0.286 0.000 2.144 38 R HA 0.176 4.508 4.340 -0.013 0.000 0.195 38 R C -0.250 176.307 176.300 0.429 0.000 1.077 38 R CA 0.535 56.863 56.100 0.380 0.000 1.120 38 R CB 0.397 31.029 30.300 0.553 0.000 1.060 38 R HN 0.774 nan 8.270 nan 0.000 0.520 39 W N 0.618 121.994 121.300 0.127 0.000 3.062 39 W HA 0.621 5.275 4.660 -0.011 0.000 0.336 39 W C -1.420 175.208 176.519 0.182 0.000 1.224 39 W CA -1.494 55.902 57.345 0.084 0.000 1.159 39 W CB 0.573 30.005 29.460 -0.046 0.000 1.454 39 W HN -0.070 nan 8.180 nan 0.000 0.569 40 F N 0.266 120.239 119.950 0.038 0.000 2.613 40 F HA 0.757 5.278 4.527 -0.010 0.000 0.314 40 F C -1.271 174.594 175.800 0.108 0.000 1.075 40 F CA -1.505 56.445 58.000 -0.083 0.000 0.945 40 F CB 2.287 41.259 39.000 -0.046 0.000 1.310 40 F HN 0.607 nan 8.300 nan 0.000 0.467 41 E N 1.968 122.275 120.200 0.179 0.000 2.256 41 E HA 0.509 4.851 4.350 -0.013 0.000 0.268 41 E C -1.787 174.960 176.600 0.244 0.000 0.877 41 E CA -1.008 55.464 56.400 0.121 0.000 0.757 41 E CB 2.641 32.420 29.700 0.132 0.000 1.183 41 E HN 0.713 nan 8.360 nan 0.000 0.418 42 V N 5.176 125.227 119.914 0.229 0.000 2.470 42 V HA -0.012 4.100 4.120 -0.013 0.000 0.276 42 V C 1.215 177.385 176.094 0.126 0.000 1.040 42 V CA 0.256 62.678 62.300 0.203 0.000 1.008 42 V CB 1.049 32.987 31.823 0.192 0.000 0.990 42 V HN 0.691 nan 8.190 nan 0.000 0.477 43 V N 2.965 122.944 119.914 0.108 0.000 3.354 43 V HA 0.277 4.389 4.120 -0.013 0.000 0.258 43 V C 0.301 176.438 176.094 0.072 0.000 1.159 43 V CA 1.396 63.744 62.300 0.080 0.000 1.125 43 V CB -0.039 31.825 31.823 0.068 0.000 0.774 43 V HN 1.011 nan 8.190 nan 0.000 0.464 44 D N -1.412 119.036 120.400 0.081 0.000 2.706 44 D HA 0.298 4.930 4.640 -0.013 0.000 0.229 44 D C -1.124 175.230 176.300 0.090 0.000 1.145 44 D CA -0.055 53.990 54.000 0.074 0.000 0.746 44 D CB 1.293 42.129 40.800 0.060 0.000 2.093 44 D HN 0.117 nan 8.370 nan 0.000 0.473 45 T N 3.568 118.182 114.554 0.099 0.000 2.809 45 T HA 0.734 5.076 4.350 -0.013 0.000 0.284 45 T C -0.138 174.631 174.700 0.115 0.000 0.992 45 T CA -0.671 61.510 62.100 0.135 0.000 0.957 45 T CB 1.228 70.203 68.868 0.179 0.000 0.942 45 T HN 0.304 nan 8.240 nan 0.000 0.439 46 R N 0.954 121.517 120.500 0.105 0.000 2.987 46 R HA 0.926 5.258 4.340 -0.013 0.000 0.248 46 R C -0.301 176.002 176.300 0.004 0.000 1.264 46 R CA -1.250 54.879 56.100 0.047 0.000 1.026 46 R CB 1.896 32.218 30.300 0.036 0.000 1.286 46 R HN 0.791 nan 8.270 nan 0.000 0.483 47 G N -0.800 107.965 108.800 -0.058 0.000 2.466 47 G HA2 0.158 4.110 3.960 -0.013 0.000 0.291 47 G HA3 0.158 4.110 3.960 -0.013 0.000 0.291 47 G C -2.126 172.739 174.900 -0.059 0.000 1.460 47 G CA -0.583 44.448 45.100 -0.115 0.000 0.791 47 G HN 0.481 nan 8.290 nan 0.000 0.505 48 H N 0.066 119.075 119.070 -0.102 0.000 2.473 48 H HA 0.607 5.156 4.556 -0.012 0.000 0.327 48 H C -0.542 174.721 175.328 -0.109 0.000 1.105 48 H CA -0.204 55.816 56.048 -0.047 0.000 1.280 48 H CB 1.352 31.170 29.762 0.093 0.000 1.450 48 H HN 0.297 nan 8.280 nan 0.000 0.492 49 I N 3.839 124.057 120.570 -0.587 0.000 2.378 49 I HA 0.139 4.301 4.170 -0.013 0.000 0.291 49 I C -0.413 175.474 176.117 -0.382 0.000 0.992 49 I CA -0.482 60.589 61.300 -0.382 0.000 1.154 49 I CB 1.846 39.679 38.000 -0.277 0.000 1.315 49 I HN 0.509 nan 8.210 nan 0.000 0.448 50 E N 4.214 124.316 120.200 -0.162 0.000 2.234 50 E HA 0.647 4.990 4.350 -0.013 0.000 0.266 50 E C 0.297 176.866 176.600 -0.052 0.000 0.877 50 E CA 0.268 56.634 56.400 -0.056 0.000 0.758 50 E CB 1.781 31.505 29.700 0.039 0.000 1.170 50 E HN 0.743 nan 8.360 nan 0.000 0.415 51 G N 3.192 111.970 108.800 -0.037 0.000 2.611 51 G HA2 -0.286 3.667 3.960 -0.013 0.000 0.301 51 G HA3 -0.286 3.667 3.960 -0.013 0.000 0.301 51 G C 0.617 175.485 174.900 -0.053 0.000 1.233 51 G CA 0.056 45.135 45.100 -0.035 0.000 0.993 51 G HN 1.097 nan 8.290 nan 0.000 0.553 52 G N 0.389 109.161 108.800 -0.047 0.000 4.044 52 G HA2 0.613 4.565 3.960 -0.013 0.000 0.297 52 G HA3 0.613 4.565 3.960 -0.013 0.000 0.297 52 G C 0.316 175.180 174.900 -0.059 0.000 1.101 52 G CA 0.685 45.752 45.100 -0.054 0.000 0.884 52 G HN 0.917 nan 8.290 nan 0.000 0.538 53 R N -1.046 119.411 120.500 -0.071 0.000 2.795 53 R HA 0.640 4.972 4.340 -0.013 0.000 0.275 53 R C -1.089 175.138 176.300 -0.120 0.000 0.981 53 R CA -0.945 55.112 56.100 -0.072 0.000 0.917 53 R CB 1.791 32.068 30.300 -0.039 0.000 1.202 53 R HN -0.134 nan 8.270 nan 0.000 0.469 54 V N 3.032 122.853 119.914 -0.154 0.000 2.485 54 V HA -0.028 4.084 4.120 -0.013 0.000 0.287 54 V C 0.706 176.683 176.094 -0.195 0.000 1.022 54 V CA -0.014 62.120 62.300 -0.276 0.000 1.067 54 V CB 0.438 31.948 31.823 -0.521 0.000 0.967 54 V HN 1.008 nan 8.190 nan 0.000 0.479 55 N N 3.542 122.122 118.700 -0.201 0.000 2.294 55 N HA 0.034 4.766 4.740 -0.013 0.000 0.186 55 N C 0.123 175.350 175.510 -0.472 0.000 1.107 55 N CA 0.029 52.920 53.050 -0.265 0.000 0.884 55 N CB 0.455 38.794 38.487 -0.247 0.000 1.030 55 N HN 0.780 nan 8.380 nan 0.000 0.482 56 H N -1.084 117.954 119.070 -0.052 0.000 2.877 56 H HA 0.342 4.890 4.556 -0.015 0.000 0.347 56 H C -1.516 173.735 175.328 -0.128 0.000 1.042 56 H CA -0.674 55.371 56.048 -0.005 0.000 1.276 56 H CB 0.832 30.608 29.762 0.023 0.000 1.681 56 H HN 0.029 nan 8.280 nan 0.000 0.521 57 W N 2.666 124.051 121.300 0.142 0.000 2.338 57 W HA 0.415 5.066 4.660 -0.015 0.000 0.307 57 W C -0.375 176.191 176.519 0.078 0.000 1.167 57 W CA -0.473 56.925 57.345 0.087 0.000 1.208 57 W CB 1.068 30.559 29.460 0.051 0.000 1.228 57 W HN 0.466 nan 8.180 nan 0.000 0.499 58 Q N 2.541 122.487 119.800 0.243 0.000 2.363 58 Q HA 0.447 4.779 4.340 -0.013 0.000 0.265 58 Q C -1.005 175.081 176.000 0.142 0.000 1.032 58 Q CA -0.657 55.234 55.803 0.146 0.000 0.746 58 Q CB 1.913 30.698 28.738 0.079 0.000 1.237 58 Q HN 0.207 nan 8.270 nan 0.000 0.475 59 V N 2.124 122.111 119.914 0.123 0.000 2.357 59 V HA 0.372 4.484 4.120 -0.013 0.000 0.284 59 V C 0.295 176.426 176.094 0.062 0.000 1.018 59 V CA -0.625 61.736 62.300 0.102 0.000 0.841 59 V CB 1.506 33.383 31.823 0.091 0.000 0.991 59 V HN 0.747 nan 8.190 nan 0.000 0.437 60 T N 3.996 118.589 114.554 0.064 0.000 2.882 60 T HA 0.697 5.039 4.350 -0.013 0.000 0.287 60 T C -0.824 173.913 174.700 0.063 0.000 0.992 60 T CA -0.377 61.753 62.100 0.049 0.000 1.076 60 T CB 1.551 70.444 68.868 0.041 0.000 0.961 60 T HN 0.505 nan 8.240 nan 0.000 0.490 61 V N 3.678 123.624 119.914 0.053 0.000 2.932 61 V HA 0.567 4.679 4.120 -0.013 0.000 0.307 61 V C -1.122 175.013 176.094 0.068 0.000 1.147 61 V CA -0.961 61.389 62.300 0.084 0.000 0.951 61 V CB 2.508 34.354 31.823 0.038 0.000 1.031 61 V HN 1.031 nan 8.190 nan 0.000 0.426 62 K N 3.704 124.159 120.400 0.092 0.000 2.235 62 K HA 0.726 5.038 4.320 -0.013 0.000 0.266 62 K C -1.274 175.312 176.600 -0.022 0.000 0.980 62 K CA -0.471 55.836 56.287 0.033 0.000 0.849 62 K CB 1.969 34.490 32.500 0.036 0.000 1.098 62 K HN 0.465 nan 8.250 nan 0.000 0.445 63 V N 2.348 122.218 119.914 -0.072 0.000 2.417 63 V HA 0.431 4.543 4.120 -0.013 0.000 0.291 63 V C 0.351 176.257 176.094 -0.313 0.000 1.024 63 V CA -0.891 61.326 62.300 -0.139 0.000 0.861 63 V CB 1.647 33.460 31.823 -0.016 0.000 0.985 63 V HN 0.905 nan 8.190 nan 0.000 0.436 64 G N 4.403 112.679 108.800 -0.873 0.000 2.343 64 G HA2 0.727 4.679 3.960 -0.013 0.000 0.319 64 G HA3 0.727 4.679 3.960 -0.013 0.000 0.319 64 G C -1.053 173.611 174.900 -0.393 0.000 1.126 64 G CA -0.330 44.030 45.100 -1.234 0.000 0.889 64 G HN 0.729 nan 8.290 nan 0.000 0.457 65 F N -0.544 119.330 119.950 -0.126 0.000 2.601 65 F HA 0.668 5.190 4.527 -0.007 0.000 0.309 65 F C -0.103 175.831 175.800 0.223 0.000 1.089 65 F CA -1.351 56.712 58.000 0.105 0.000 0.940 65 F CB 0.955 39.974 39.000 0.031 0.000 1.273 65 F HN 0.372 nan 8.300 nan 0.000 0.450 66 T N 3.774 118.533 114.554 0.343 0.000 2.870 66 T HA 0.374 4.716 4.350 -0.013 0.000 0.300 66 T C -0.035 174.687 174.700 0.036 0.000 0.989 66 T CA -0.214 61.853 62.100 -0.054 0.000 1.139 66 T CB 0.517 69.206 68.868 -0.298 0.000 0.920 66 T HN 0.526 nan 8.240 nan 0.000 0.537 67 L N 3.654 124.796 121.223 -0.134 0.000 2.276 67 L HA 0.298 4.630 4.340 -0.013 0.000 0.286 67 L C 0.828 177.643 176.870 -0.091 0.000 1.061 67 L CA -0.482 54.338 54.840 -0.033 0.000 0.807 67 L CB 1.096 43.113 42.059 -0.070 0.000 1.177 67 L HN 0.784 nan 8.230 nan 0.000 0.429 68 E N 2.173 122.359 120.200 -0.023 0.000 2.513 68 E HA 0.641 4.983 4.350 -0.013 0.000 0.225 68 E C 0.470 177.072 176.600 0.003 0.000 1.019 68 E CA -0.114 56.259 56.400 -0.045 0.000 1.041 68 E CB 0.110 29.760 29.700 -0.083 0.000 2.093 68 E HN 0.533 nan 8.360 nan 0.000 0.551 69 G N 0.000 108.817 108.800 0.028 0.000 5.446 69 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 69 G HA3 0.000 3.952 3.960 -0.013 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