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 1uvz_1_E DATA FIRST_RESID -2 DATA SEQUENCE HGSTTFNIQD GPDFQDRVVN SETPVVVDFH AQWCGPCKIL GPRLEKMVAK DATA SEQUENCE QHGKVVMAKV DIDDHTDLAI EYEVSAVPTV LAMKNGDVVD KFVGIKDEDQ DATA SEQUENCE LEAFLKKLIG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.295 175.328 -0.055 0.000 0.993 -2 H CA 0.000 56.009 56.048 -0.064 0.000 1.023 -2 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 -1 G N -0.349 108.471 108.800 0.033 0.000 2.687 -1 G HA2 0.158 4.116 3.960 -0.004 0.000 0.222 -1 G HA3 0.158 4.116 3.960 -0.004 0.000 0.222 -1 G C 0.175 175.105 174.900 0.050 0.000 1.445 -1 G CA 0.630 45.737 45.100 0.011 0.000 0.836 -1 G HN 0.218 nan 8.290 nan 0.000 0.598 0 S N 0.303 116.045 115.700 0.069 0.000 2.537 0 S HA 0.377 4.845 4.470 -0.004 0.000 0.275 0 S C 1.670 176.437 174.600 0.277 0.000 1.272 0 S CA 0.435 58.726 58.200 0.152 0.000 1.050 0 S CB 1.247 64.552 63.200 0.174 0.000 0.961 0 S HN 0.541 nan 8.310 nan 0.000 0.496 1 T N 1.111 115.796 114.554 0.218 0.000 3.085 1 T HA 0.084 4.432 4.350 -0.004 0.000 0.263 1 T C 0.790 175.535 174.700 0.074 0.000 1.127 1 T CA 0.663 62.885 62.100 0.203 0.000 1.103 1 T CB -0.189 68.737 68.868 0.098 0.000 0.921 1 T HN 0.511 nan 8.240 nan 0.000 0.510 2 T N 1.575 116.173 114.554 0.072 0.000 2.812 2 T HA 0.627 4.975 4.350 -0.004 0.000 0.282 2 T C -1.563 173.131 174.700 -0.010 0.000 0.990 2 T CA -0.988 61.015 62.100 -0.163 0.000 0.960 2 T CB 0.566 69.379 68.868 -0.092 0.000 0.948 2 T HN 0.404 nan 8.240 nan 0.000 0.438 3 F N 1.500 121.411 119.950 -0.064 0.000 2.770 3 F HA 0.549 5.073 4.527 -0.005 0.000 0.313 3 F C -1.140 174.615 175.800 -0.075 0.000 1.154 3 F CA -1.454 56.511 58.000 -0.057 0.000 0.923 3 F CB 0.649 39.621 39.000 -0.046 0.000 1.301 3 F HN 0.259 nan 8.300 nan 0.000 0.449 4 N N 2.165 120.995 118.700 0.215 0.000 2.434 4 N HA 0.352 5.089 4.740 -0.004 0.000 0.272 4 N C -0.621 174.996 175.510 0.179 0.000 1.040 4 N CA -0.374 52.752 53.050 0.126 0.000 0.956 4 N CB 1.747 40.301 38.487 0.111 0.000 1.108 4 N HN 0.465 nan 8.380 nan 0.000 0.481 5 I N 2.036 122.671 120.570 0.109 0.000 2.556 5 I HA -0.060 4.107 4.170 -0.004 0.000 0.284 5 I C 1.787 177.863 176.117 -0.069 0.000 1.114 5 I CA 0.529 61.852 61.300 0.039 0.000 1.418 5 I CB 0.959 38.959 38.000 0.000 0.000 1.394 5 I HN 0.626 nan 8.210 nan 0.000 0.552 6 Q N 4.315 124.100 119.800 -0.026 0.000 2.163 6 Q HA -0.059 4.279 4.340 -0.004 0.000 0.198 6 Q C -0.572 175.493 176.000 0.109 0.000 0.954 6 Q CA 0.957 56.791 55.803 0.053 0.000 0.851 6 Q CB 0.558 29.332 28.738 0.060 0.000 0.928 6 Q HN 0.869 nan 8.270 nan 0.000 0.459 7 D N -3.504 116.891 120.400 -0.009 0.000 2.692 7 D HA 0.229 4.867 4.640 -0.004 0.000 0.303 7 D C 0.659 176.977 176.300 0.032 0.000 1.278 7 D CA -0.129 53.917 54.000 0.076 0.000 0.852 7 D CB -0.164 40.710 40.800 0.123 0.000 1.375 7 D HN -0.013 nan 8.370 nan 0.000 0.453 8 G N -0.298 108.560 108.800 0.097 0.000 2.553 8 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.218 8 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.218 8 G C -0.858 174.127 174.900 0.140 0.000 1.195 8 G CA 1.333 46.500 45.100 0.112 0.000 0.779 8 G HN 0.506 nan 8.290 nan 0.000 0.577 9 P HA -0.107 nan 4.420 nan 0.000 0.217 9 P C 1.158 178.496 177.300 0.063 0.000 1.148 9 P CA 1.695 64.841 63.100 0.077 0.000 0.834 9 P CB -0.007 31.724 31.700 0.050 0.000 0.783 10 D N -2.020 118.414 120.400 0.058 0.000 2.194 10 D HA -0.127 4.511 4.640 -0.004 0.000 0.204 10 D C 1.648 177.965 176.300 0.028 0.000 0.964 10 D CA 0.440 54.448 54.000 0.014 0.000 0.846 10 D CB -0.737 40.061 40.800 -0.003 0.000 0.962 10 D HN 0.005 nan 8.370 nan 0.000 0.490 11 F N 0.792 120.718 119.950 -0.040 0.000 2.161 11 F HA -0.171 4.354 4.527 -0.003 0.000 0.300 11 F C 2.275 178.076 175.800 0.001 0.000 1.089 11 F CA 1.451 59.435 58.000 -0.026 0.000 1.282 11 F CB -0.183 38.803 39.000 -0.022 0.000 1.010 11 F HN -0.037 nan 8.300 nan 0.000 0.485 12 Q N 0.660 120.540 119.800 0.133 0.000 2.046 12 Q HA -0.203 4.135 4.340 -0.004 0.000 0.200 12 Q C 1.894 177.861 176.000 -0.056 0.000 0.975 12 Q CA 2.174 58.011 55.803 0.056 0.000 0.836 12 Q CB -0.699 28.095 28.738 0.093 0.000 0.896 12 Q HN 0.473 nan 8.270 nan 0.000 0.428 13 D N -0.503 119.859 120.400 -0.063 0.000 2.087 13 D HA -0.145 4.493 4.640 -0.004 0.000 0.192 13 D C 1.508 177.712 176.300 -0.160 0.000 0.993 13 D CA 1.443 55.382 54.000 -0.102 0.000 0.828 13 D CB 0.027 40.769 40.800 -0.097 0.000 0.968 13 D HN 0.201 nan 8.370 nan 0.000 0.448 14 R N -1.160 119.230 120.500 -0.184 0.000 2.280 14 R HA 0.182 4.520 4.340 -0.004 0.000 0.195 14 R C 1.466 177.669 176.300 -0.161 0.000 0.935 14 R CA 0.068 56.059 56.100 -0.181 0.000 1.033 14 R CB 0.792 30.962 30.300 -0.217 0.000 0.964 14 R HN 0.136 nan 8.270 nan 0.000 0.489 15 V N -1.689 118.024 119.914 -0.334 0.000 3.264 15 V HA -0.011 4.107 4.120 -0.004 0.000 0.217 15 V C 1.778 177.661 176.094 -0.352 0.000 1.236 15 V CA 0.349 62.358 62.300 -0.485 0.000 1.287 15 V CB 0.039 31.162 31.823 -1.167 0.000 1.241 15 V HN -0.103 nan 8.190 nan 0.000 0.518 16 V N 1.078 120.784 119.914 -0.347 0.000 2.270 16 V HA -0.230 3.888 4.120 -0.004 0.000 0.245 16 V C 1.810 177.862 176.094 -0.070 0.000 1.043 16 V CA 2.600 64.835 62.300 -0.109 0.000 1.014 16 V CB -0.988 30.853 31.823 0.031 0.000 0.645 16 V HN 0.597 nan 8.190 nan 0.000 0.447 17 N N -0.147 118.504 118.700 -0.082 0.000 2.521 17 N HA -0.007 4.731 4.740 -0.004 0.000 0.188 17 N C 0.733 176.190 175.510 -0.088 0.000 1.146 17 N CA -0.065 52.945 53.050 -0.066 0.000 0.893 17 N CB 0.050 38.501 38.487 -0.060 0.000 0.975 17 N HN 0.272 nan 8.380 nan 0.000 0.451 18 S N 1.341 116.974 115.700 -0.111 0.000 2.563 18 S HA -0.090 4.378 4.470 -0.004 0.000 0.294 18 S C 1.409 175.967 174.600 -0.069 0.000 1.279 18 S CA -0.125 58.012 58.200 -0.104 0.000 1.069 18 S CB 0.502 63.641 63.200 -0.102 0.000 0.828 18 S HN 0.352 nan 8.310 nan 0.000 0.497 19 E N 3.222 123.384 120.200 -0.064 0.000 2.276 19 E HA -0.017 4.330 4.350 -0.004 0.000 0.193 19 E C 0.821 177.404 176.600 -0.029 0.000 0.983 19 E CA 0.296 56.673 56.400 -0.037 0.000 0.861 19 E CB -0.415 29.268 29.700 -0.028 0.000 0.817 19 E HN 0.513 nan 8.360 nan 0.000 0.485 20 T N 3.273 117.808 114.554 -0.032 0.000 2.910 20 T HA 0.242 4.590 4.350 -0.004 0.000 0.293 20 T C -2.521 172.158 174.700 -0.035 0.000 1.015 20 T CA -2.086 60.000 62.100 -0.022 0.000 1.094 20 T CB 1.122 69.987 68.868 -0.005 0.000 0.968 20 T HN -0.031 nan 8.240 nan 0.000 0.521 21 P HA 0.145 nan 4.420 nan 0.000 0.266 21 P C -1.044 176.223 177.300 -0.055 0.000 1.195 21 P CA -0.083 62.987 63.100 -0.050 0.000 0.768 21 P CB 0.376 32.039 31.700 -0.061 0.000 0.838 22 V N 3.681 123.556 119.914 -0.065 0.000 2.680 22 V HA 0.327 4.444 4.120 -0.004 0.000 0.309 22 V C 0.260 176.313 176.094 -0.068 0.000 1.052 22 V CA -0.833 61.416 62.300 -0.084 0.000 0.908 22 V CB 2.463 34.212 31.823 -0.123 0.000 1.001 22 V HN 0.234 nan 8.190 nan 0.000 0.431 23 V N 4.442 124.311 119.914 -0.075 0.000 2.384 23 V HA 0.429 4.546 4.120 -0.004 0.000 0.287 23 V C -0.292 175.723 176.094 -0.133 0.000 1.020 23 V CA -0.484 61.802 62.300 -0.024 0.000 0.850 23 V CB 1.914 33.773 31.823 0.061 0.000 0.987 23 V HN 0.687 nan 8.190 nan 0.000 0.436 24 V N 5.319 125.153 119.914 -0.134 0.000 2.328 24 V HA 0.516 4.633 4.120 -0.004 0.000 0.278 24 V C -0.401 175.524 176.094 -0.281 0.000 1.021 24 V CA -0.382 61.767 62.300 -0.252 0.000 0.838 24 V CB 1.627 33.292 31.823 -0.263 0.000 0.999 24 V HN 0.913 nan 8.190 nan 0.000 0.447 25 D N 6.749 126.946 120.400 -0.338 0.000 2.411 25 D HA 0.280 4.917 4.640 -0.004 0.000 0.225 25 D C -0.543 175.573 176.300 -0.308 0.000 1.156 25 D CA -0.197 53.637 54.000 -0.276 0.000 0.874 25 D CB 0.172 40.798 40.800 -0.289 0.000 1.034 25 D HN 0.434 nan 8.370 nan 0.000 0.502 26 F N 4.053 123.959 119.950 -0.074 0.000 2.444 26 F HA 0.297 4.822 4.527 -0.004 0.000 0.360 26 F C 1.037 176.867 175.800 0.049 0.000 1.106 26 F CA -0.309 57.695 58.000 0.007 0.000 1.170 26 F CB 0.375 39.369 39.000 -0.010 0.000 1.113 26 F HN 0.421 nan 8.300 nan 0.000 0.521 27 H N 0.856 119.932 119.070 0.010 0.000 2.960 27 H HA 0.965 5.519 4.556 -0.004 0.000 0.338 27 H C -1.543 173.649 175.328 -0.227 0.000 1.261 27 H CA -1.435 54.536 56.048 -0.128 0.000 1.136 27 H CB 1.827 31.507 29.762 -0.136 0.000 1.875 27 H HN 0.695 nan 8.280 nan 0.000 0.550 28 A N 0.664 123.034 122.820 -0.750 0.000 2.602 28 A HA 0.267 4.584 4.320 -0.004 0.000 0.290 28 A C -0.381 176.667 177.584 -0.893 0.000 1.114 28 A CA -0.857 50.579 52.037 -1.002 0.000 0.683 28 A CB 1.744 19.831 19.000 -1.521 0.000 1.281 28 A HN 0.791 nan 8.150 nan 0.000 0.416 29 Q N 0.289 119.693 119.800 -0.659 0.000 2.389 29 Q HA -0.011 4.327 4.340 -0.004 0.000 0.204 29 Q C 1.120 177.018 176.000 -0.169 0.000 0.944 29 Q CA 1.772 57.400 55.803 -0.293 0.000 0.908 29 Q CB 0.003 28.681 28.738 -0.101 0.000 1.002 29 Q HN 0.855 nan 8.270 nan 0.000 0.493 30 W N -1.824 119.456 121.300 -0.033 0.000 3.290 30 W HA 0.365 5.023 4.660 -0.004 0.000 0.287 30 W C -0.139 176.375 176.519 -0.007 0.000 1.288 30 W CA -0.867 56.468 57.345 -0.017 0.000 1.725 30 W CB -0.503 28.945 29.460 -0.019 0.000 1.103 30 W HN -0.003 nan 8.180 nan 0.000 0.670 31 C N 3.849 122.982 119.300 -0.278 0.000 2.256 31 C HA 0.558 5.015 4.460 -0.004 0.000 0.333 31 C C 2.136 177.082 174.990 -0.073 0.000 1.183 31 C CA 0.504 59.411 59.018 -0.185 0.000 1.692 31 C CB -0.345 27.078 27.740 -0.528 0.000 2.274 31 C HN 0.492 nan 8.230 nan 0.000 0.509 32 G N 6.580 115.395 108.800 0.024 0.000 2.459 32 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.217 32 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.217 32 G C -0.523 174.379 174.900 0.003 0.000 1.183 32 G CA 1.094 46.206 45.100 0.020 0.000 0.776 32 G HN 0.638 nan 8.290 nan 0.000 0.552 33 P HA -0.033 nan 4.420 nan 0.000 0.219 33 P C 1.809 179.105 177.300 -0.006 0.000 1.146 33 P CA 0.715 63.819 63.100 0.006 0.000 0.808 33 P CB -0.170 31.541 31.700 0.019 0.000 0.779 34 C N 0.135 119.416 119.300 -0.032 0.000 2.436 34 C HA -0.120 4.337 4.460 -0.004 0.000 0.277 34 C C 2.527 177.509 174.990 -0.013 0.000 1.241 34 C CA 0.837 59.838 59.018 -0.028 0.000 1.721 34 C CB -1.239 26.463 27.740 -0.062 0.000 2.043 34 C HN 0.302 nan 8.230 nan 0.000 0.472 35 K N 0.657 121.046 120.400 -0.018 0.000 2.144 35 K HA -0.216 4.101 4.320 -0.004 0.000 0.209 35 K C 1.570 178.167 176.600 -0.005 0.000 1.047 35 K CA 1.644 57.927 56.287 -0.007 0.000 0.927 35 K CB -0.516 31.980 32.500 -0.007 0.000 0.716 35 K HN 0.556 nan 8.250 nan 0.000 0.454 36 I N 0.824 121.391 120.570 -0.004 0.000 2.235 36 I HA -0.211 3.957 4.170 -0.004 0.000 0.241 36 I C 2.498 178.611 176.117 -0.006 0.000 1.085 36 I CA 0.676 61.973 61.300 -0.004 0.000 1.378 36 I CB -0.275 37.724 38.000 -0.002 0.000 1.076 36 I HN 0.039 nan 8.210 nan 0.000 0.415 37 L N 0.659 121.881 121.223 -0.002 0.000 2.056 37 L HA -0.025 4.312 4.340 -0.004 0.000 0.207 37 L C 2.441 179.306 176.870 -0.009 0.000 1.078 37 L CA 1.805 56.648 54.840 0.005 0.000 0.749 37 L CB -0.847 41.229 42.059 0.030 0.000 0.901 37 L HN 0.265 nan 8.230 nan 0.000 0.433 38 G N 0.490 109.274 108.800 -0.025 0.000 2.628 38 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.217 38 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.217 38 G C -0.798 174.069 174.900 -0.054 0.000 1.240 38 G CA 1.161 46.225 45.100 -0.060 0.000 0.792 38 G HN 0.405 nan 8.290 nan 0.000 0.593 39 P HA 0.040 nan 4.420 nan 0.000 0.222 39 P C 1.754 179.038 177.300 -0.026 0.000 1.153 39 P CA 0.868 63.949 63.100 -0.032 0.000 0.798 39 P CB -0.026 31.662 31.700 -0.020 0.000 0.796 40 R N -0.166 120.322 120.500 -0.020 0.000 2.096 40 R HA -0.098 4.239 4.340 -0.004 0.000 0.235 40 R C 1.936 178.227 176.300 -0.014 0.000 1.127 40 R CA 1.108 57.198 56.100 -0.016 0.000 0.968 40 R CB -0.821 29.470 30.300 -0.015 0.000 0.861 40 R HN 0.084 nan 8.270 nan 0.000 0.440 41 L N 1.271 122.486 121.223 -0.013 0.000 2.240 41 L HA -0.032 4.305 4.340 -0.004 0.000 0.211 41 L C 1.578 178.429 176.870 -0.032 0.000 1.106 41 L CA 1.673 56.511 54.840 -0.005 0.000 0.793 41 L CB -0.638 41.423 42.059 0.003 0.000 0.927 41 L HN 0.268 nan 8.230 nan 0.000 0.446 42 E N -0.727 119.443 120.200 -0.050 0.000 2.106 42 E HA -0.210 4.137 4.350 -0.004 0.000 0.192 42 E C 1.974 178.546 176.600 -0.046 0.000 0.984 42 E CA 0.726 57.088 56.400 -0.063 0.000 0.806 42 E CB 0.194 29.858 29.700 -0.060 0.000 0.750 42 E HN 0.250 nan 8.360 nan 0.000 0.458 43 K N 0.512 120.891 120.400 -0.034 0.000 2.076 43 K HA 0.011 4.328 4.320 -0.004 0.000 0.204 43 K C 2.141 178.717 176.600 -0.040 0.000 1.051 43 K CA 0.727 56.995 56.287 -0.031 0.000 0.949 43 K CB -0.060 32.426 32.500 -0.023 0.000 0.726 43 K HN 0.146 nan 8.250 nan 0.000 0.443 44 M N 0.529 120.110 119.600 -0.031 0.000 2.108 44 M HA -0.176 4.301 4.480 -0.004 0.000 0.261 44 M C 2.230 178.504 176.300 -0.044 0.000 1.066 44 M CA 1.371 56.653 55.300 -0.030 0.000 1.107 44 M CB -0.392 32.208 32.600 -0.000 0.000 1.356 44 M HN -0.126 nan 8.290 nan 0.000 0.406 45 V N 0.296 120.187 119.914 -0.039 0.000 2.427 45 V HA -0.200 3.917 4.120 -0.004 0.000 0.248 45 V C 2.628 178.684 176.094 -0.064 0.000 1.051 45 V CA 1.799 64.070 62.300 -0.047 0.000 1.048 45 V CB -1.085 30.704 31.823 -0.057 0.000 0.666 45 V HN 0.494 nan 8.190 nan 0.000 0.456 46 A N -0.333 122.448 122.820 -0.064 0.000 1.898 46 A HA -0.185 4.132 4.320 -0.004 0.000 0.216 46 A C 2.269 179.742 177.584 -0.184 0.000 1.181 46 A CA 1.515 53.518 52.037 -0.057 0.000 0.620 46 A CB -0.386 18.600 19.000 -0.025 0.000 0.819 46 A HN 0.472 nan 8.150 nan 0.000 0.442 47 K N -0.362 119.901 120.400 -0.228 0.000 2.280 47 K HA -0.123 4.194 4.320 -0.004 0.000 0.202 47 K C 1.764 178.054 176.600 -0.517 0.000 1.047 47 K CA 1.040 57.091 56.287 -0.394 0.000 0.942 47 K CB -0.103 32.282 32.500 -0.193 0.000 0.739 47 K HN 0.475 nan 8.250 nan 0.000 0.457 48 Q N 0.024 119.656 119.800 -0.280 0.000 2.436 48 Q HA -0.070 4.268 4.340 -0.004 0.000 0.209 48 Q C -0.304 175.666 176.000 -0.050 0.000 0.965 48 Q CA 0.586 56.296 55.803 -0.155 0.000 0.910 48 Q CB -0.258 28.438 28.738 -0.069 0.000 0.980 48 Q HN 0.516 nan 8.270 nan 0.000 0.491 49 H N -0.932 118.144 119.070 0.010 0.000 2.692 49 H HA -0.228 4.327 4.556 -0.003 0.000 0.316 49 H C 0.983 176.322 175.328 0.018 0.000 1.176 49 H CA 0.057 56.113 56.048 0.014 0.000 1.142 49 H CB -1.414 28.353 29.762 0.008 0.000 1.475 49 H HN 0.559 nan 8.280 nan 0.000 0.423 50 G N -0.754 108.117 108.800 0.118 0.000 2.195 50 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.224 50 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.224 50 G C 1.038 175.971 174.900 0.056 0.000 0.990 50 G CA 0.340 45.493 45.100 0.088 0.000 0.639 50 G HN 0.474 nan 8.290 nan 0.000 0.514 51 K N -0.567 119.856 120.400 0.038 0.000 2.288 51 K HA 0.422 4.739 4.320 -0.004 0.000 0.201 51 K C 0.846 177.444 176.600 -0.004 0.000 1.048 51 K CA 1.284 57.579 56.287 0.014 0.000 0.956 51 K CB 0.568 33.071 32.500 0.004 0.000 0.746 51 K HN 0.436 nan 8.250 nan 0.000 0.461 52 V N 0.060 119.972 119.914 -0.004 0.000 3.114 52 V HA 0.345 4.463 4.120 -0.004 0.000 0.308 52 V C -1.360 174.729 176.094 -0.008 0.000 1.168 52 V CA -0.978 61.311 62.300 -0.019 0.000 1.015 52 V CB 2.321 34.122 31.823 -0.037 0.000 1.050 52 V HN -0.266 nan 8.190 nan 0.000 0.433 53 V N 5.207 125.106 119.914 -0.025 0.000 2.850 53 V HA 0.591 4.708 4.120 -0.004 0.000 0.315 53 V C -0.100 175.892 176.094 -0.170 0.000 1.064 53 V CA -0.598 61.676 62.300 -0.044 0.000 0.979 53 V CB 1.805 33.645 31.823 0.029 0.000 1.039 53 V HN 0.905 nan 8.190 nan 0.000 0.452 54 M N 4.174 123.557 119.600 -0.361 0.000 1.999 54 M HA 0.708 5.186 4.480 -0.004 0.000 0.299 54 M C -0.486 175.327 176.300 -0.812 0.000 0.900 54 M CA -0.466 54.577 55.300 -0.428 0.000 0.904 54 M CB 1.023 33.435 32.600 -0.313 0.000 1.477 54 M HN 0.678 nan 8.290 nan 0.000 0.403 55 A N 5.434 127.863 122.820 -0.652 0.000 2.310 55 A HA 0.460 4.777 4.320 -0.004 0.000 0.300 55 A C -0.496 176.831 177.584 -0.428 0.000 1.269 55 A CA -0.467 51.197 52.037 -0.623 0.000 0.909 55 A CB 0.266 19.090 19.000 -0.293 0.000 1.144 55 A HN 0.819 nan 8.150 nan 0.000 0.540 56 K N 1.808 121.972 120.400 -0.393 0.000 2.201 56 K HA 0.513 4.831 4.320 -0.004 0.000 0.278 56 K C -1.160 175.302 176.600 -0.229 0.000 1.027 56 K CA -0.368 55.695 56.287 -0.373 0.000 0.909 56 K CB 1.753 34.014 32.500 -0.398 0.000 1.062 56 K HN 0.381 nan 8.250 nan 0.000 0.465 57 V N 3.080 122.875 119.914 -0.199 0.000 2.462 57 V HA 0.039 4.156 4.120 -0.004 0.000 0.288 57 V C -0.589 175.662 176.094 0.260 0.000 1.020 57 V CA -0.947 61.326 62.300 -0.045 0.000 0.857 57 V CB 1.507 33.139 31.823 -0.319 0.000 1.013 57 V HN 0.754 nan 8.190 nan 0.000 0.431 58 D N 4.818 125.436 120.400 0.365 0.000 2.365 58 D HA 0.194 4.831 4.640 -0.004 0.000 0.237 58 D C 1.347 177.767 176.300 0.200 0.000 1.190 58 D CA -0.367 53.747 54.000 0.189 0.000 0.867 58 D CB 1.455 42.314 40.800 0.099 0.000 1.050 58 D HN 0.667 nan 8.370 nan 0.000 0.491 59 I N 1.002 121.674 120.570 0.170 0.000 2.700 59 I HA -0.150 4.017 4.170 -0.004 0.000 0.261 59 I C 0.777 176.987 176.117 0.154 0.000 1.219 59 I CA 0.736 62.159 61.300 0.205 0.000 1.463 59 I CB 0.058 38.198 38.000 0.235 0.000 1.092 59 I HN 0.048 nan 8.210 nan 0.000 0.452 60 D N 1.779 122.254 120.400 0.125 0.000 2.149 60 D HA -0.135 4.502 4.640 -0.004 0.000 0.201 60 D C 1.703 178.001 176.300 -0.004 0.000 0.972 60 D CA 1.225 55.290 54.000 0.107 0.000 0.835 60 D CB -0.242 40.646 40.800 0.148 0.000 0.966 60 D HN 0.460 nan 8.370 nan 0.000 0.476 61 D N -0.338 120.016 120.400 -0.077 0.000 2.234 61 D HA -0.044 4.593 4.640 -0.004 0.000 0.205 61 D C 0.183 176.099 176.300 -0.640 0.000 0.962 61 D CA 0.864 54.675 54.000 -0.315 0.000 0.855 61 D CB 0.014 40.623 40.800 -0.319 0.000 0.951 61 D HN 0.388 nan 8.370 nan 0.000 0.500 62 H N -1.077 118.033 119.070 0.068 0.000 2.429 62 H HA 0.293 4.846 4.556 -0.004 0.000 0.231 62 H C 0.652 176.028 175.328 0.080 0.000 1.416 62 H CA -0.159 55.928 56.048 0.065 0.000 1.443 62 H CB 0.800 30.597 29.762 0.058 0.000 1.591 62 H HN -0.247 nan 8.280 nan 0.000 0.507 63 T N -0.026 114.591 114.554 0.104 0.000 2.851 63 T HA -0.171 4.177 4.350 -0.004 0.000 0.262 63 T C 1.845 176.600 174.700 0.091 0.000 1.043 63 T CA 1.344 63.502 62.100 0.096 0.000 1.140 63 T CB -0.007 68.893 68.868 0.055 0.000 0.872 63 T HN 0.709 nan 8.240 nan 0.000 0.446 64 D N 1.702 122.148 120.400 0.077 0.000 2.339 64 D HA -0.221 4.416 4.640 -0.004 0.000 0.189 64 D C 1.858 178.199 176.300 0.067 0.000 1.022 64 D CA 1.238 55.276 54.000 0.063 0.000 0.884 64 D CB -0.463 40.379 40.800 0.070 0.000 0.916 64 D HN 0.233 nan 8.370 nan 0.000 0.453 65 L N 1.231 122.519 121.223 0.107 0.000 2.095 65 L HA 0.087 4.424 4.340 -0.004 0.000 0.204 65 L C 2.933 179.955 176.870 0.254 0.000 1.080 65 L CA 1.434 56.343 54.840 0.114 0.000 0.759 65 L CB -1.477 40.581 42.059 -0.002 0.000 0.914 65 L HN 0.144 nan 8.230 nan 0.000 0.439 66 A N -0.088 122.874 122.820 0.236 0.000 1.892 66 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 66 A C 2.295 179.872 177.584 -0.012 0.000 1.188 66 A CA 2.260 54.356 52.037 0.098 0.000 0.631 66 A CB -0.748 18.321 19.000 0.115 0.000 0.822 66 A HN 0.428 nan 8.150 nan 0.000 0.447 67 I N -1.121 119.460 120.570 0.018 0.000 2.286 67 I HA -0.199 3.969 4.170 -0.004 0.000 0.245 67 I C 2.526 178.612 176.117 -0.051 0.000 1.104 67 I CA 1.470 62.759 61.300 -0.019 0.000 1.397 67 I CB -0.350 37.646 38.000 -0.007 0.000 1.072 67 I HN 0.493 nan 8.210 nan 0.000 0.417 68 E N 0.741 120.909 120.200 -0.053 0.000 2.058 68 E HA -0.248 4.099 4.350 -0.004 0.000 0.194 68 E C 1.548 177.968 176.600 -0.299 0.000 0.997 68 E CA 1.673 57.965 56.400 -0.179 0.000 0.801 68 E CB -0.019 29.553 29.700 -0.214 0.000 0.746 68 E HN 0.533 nan 8.360 nan 0.000 0.450 69 Y N 0.275 120.518 120.300 -0.096 0.000 2.461 69 Y HA 0.155 4.703 4.550 -0.004 0.000 0.277 69 Y C -0.096 175.686 175.900 -0.198 0.000 1.182 69 Y CA 0.392 58.420 58.100 -0.120 0.000 1.276 69 Y CB 0.538 38.954 38.460 -0.073 0.000 1.087 69 Y HN 0.016 nan 8.280 nan 0.000 0.519 70 E N -0.710 119.436 120.200 -0.090 0.000 2.358 70 E HA -0.156 4.192 4.350 -0.004 0.000 0.246 70 E C -0.903 175.622 176.600 -0.125 0.000 1.127 70 E CA 0.058 56.405 56.400 -0.088 0.000 0.726 70 E CB -1.773 27.893 29.700 -0.055 0.000 1.272 70 E HN 0.032 nan 8.360 nan 0.000 0.390 71 V N 1.724 121.514 119.914 -0.206 0.000 2.470 71 V HA 0.032 4.149 4.120 -0.004 0.000 0.276 71 V C 1.534 177.564 176.094 -0.106 0.000 1.040 71 V CA 1.051 63.203 62.300 -0.247 0.000 1.008 71 V CB 1.434 32.993 31.823 -0.439 0.000 0.990 71 V HN 0.473 nan 8.190 nan 0.000 0.477 72 S N 3.040 118.700 115.700 -0.066 0.000 2.497 72 S HA 0.598 5.066 4.470 -0.004 0.000 0.221 72 S C 0.553 175.161 174.600 0.014 0.000 1.037 72 S CA 0.348 58.536 58.200 -0.021 0.000 0.920 72 S CB 0.525 63.716 63.200 -0.015 0.000 0.800 72 S HN 1.144 nan 8.310 nan 0.000 0.505 73 A N 0.838 123.670 122.820 0.019 0.000 2.557 73 A HA 0.742 5.060 4.320 -0.004 0.000 0.292 73 A C -1.166 176.458 177.584 0.067 0.000 1.139 73 A CA -0.361 51.720 52.037 0.073 0.000 0.665 73 A CB 0.891 19.933 19.000 0.070 0.000 1.285 73 A HN 1.019 nan 8.150 nan 0.000 0.433 74 V N -2.072 117.901 119.914 0.098 0.000 2.823 74 V HA 0.877 4.995 4.120 -0.004 0.000 0.312 74 V C -3.024 173.078 176.094 0.013 0.000 1.072 74 V CA -2.378 59.940 62.300 0.031 0.000 0.937 74 V CB 1.360 33.145 31.823 -0.062 0.000 1.013 74 V HN 0.705 nan 8.190 nan 0.000 0.430 75 P HA 0.463 nan 4.420 nan 0.000 0.275 75 P C -0.467 176.835 177.300 0.002 0.000 1.228 75 P CA 0.152 63.256 63.100 0.008 0.000 0.786 75 P CB 0.807 32.510 31.700 0.006 0.000 0.927 76 T N 1.569 116.129 114.554 0.010 0.000 2.841 76 T HA 0.406 4.753 4.350 -0.004 0.000 0.285 76 T C -0.634 174.028 174.700 -0.064 0.000 0.991 76 T CA -0.399 61.669 62.100 -0.054 0.000 0.966 76 T CB 0.997 69.831 68.868 -0.056 0.000 0.962 76 T HN 0.027 nan 8.240 nan 0.000 0.438 77 V N 5.198 124.874 119.914 -0.398 0.000 2.409 77 V HA 0.520 4.638 4.120 -0.004 0.000 0.291 77 V C -0.453 175.442 176.094 -0.333 0.000 1.020 77 V CA -0.790 61.220 62.300 -0.484 0.000 0.848 77 V CB 1.426 32.656 31.823 -0.988 0.000 0.990 77 V HN 0.706 nan 8.190 nan 0.000 0.430 78 L N 4.168 125.366 121.223 -0.043 0.000 2.317 78 L HA 0.823 5.161 4.340 -0.004 0.000 0.281 78 L C 0.344 177.277 176.870 0.104 0.000 1.024 78 L CA -0.662 54.216 54.840 0.063 0.000 0.810 78 L CB 1.810 43.954 42.059 0.141 0.000 1.240 78 L HN 0.679 nan 8.230 nan 0.000 0.427 79 A N 4.879 127.806 122.820 0.178 0.000 2.301 79 A HA 0.801 5.118 4.320 -0.004 0.000 0.298 79 A C -0.385 177.236 177.584 0.062 0.000 1.185 79 A CA -0.363 51.750 52.037 0.127 0.000 0.830 79 A CB 0.677 19.740 19.000 0.105 0.000 1.112 79 A HN 0.772 nan 8.150 nan 0.000 0.508 80 M N 2.605 122.216 119.600 0.017 0.000 2.263 80 M HA 0.376 4.854 4.480 -0.004 0.000 0.295 80 M C -0.576 175.719 176.300 -0.008 0.000 1.028 80 M CA -0.234 55.077 55.300 0.018 0.000 0.921 80 M CB 2.363 34.968 32.600 0.007 0.000 1.601 80 M HN 0.629 nan 8.290 nan 0.000 0.440 81 K N 2.872 123.274 120.400 0.004 0.000 2.345 81 K HA 0.388 4.706 4.320 -0.004 0.000 0.255 81 K C -0.694 175.909 176.600 0.004 0.000 0.934 81 K CA -0.425 55.858 56.287 -0.008 0.000 0.801 81 K CB 1.376 33.869 32.500 -0.011 0.000 1.137 81 K HN 0.825 nan 8.250 nan 0.000 0.424 82 N N 1.862 120.558 118.700 -0.005 0.000 2.714 82 N HA -0.214 4.523 4.740 -0.004 0.000 0.253 82 N C 0.523 176.044 175.510 0.018 0.000 1.024 82 N CA 1.110 54.161 53.050 0.001 0.000 0.726 82 N CB -1.436 37.053 38.487 0.004 0.000 0.908 82 N HN 1.107 nan 8.380 nan 0.000 0.542 83 G N -0.823 107.988 108.800 0.019 0.000 2.175 83 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.265 83 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.265 83 G C -0.456 174.506 174.900 0.103 0.000 0.979 83 G CA 0.882 46.015 45.100 0.054 0.000 0.663 83 G HN 0.620 nan 8.290 nan 0.000 0.533 84 D N -0.486 119.968 120.400 0.089 0.000 2.896 84 D HA 0.407 5.045 4.640 -0.004 0.000 0.241 84 D C 0.022 176.387 176.300 0.108 0.000 1.188 84 D CA -0.408 53.656 54.000 0.106 0.000 0.879 84 D CB 2.309 43.151 40.800 0.070 0.000 1.553 84 D HN 0.030 nan 8.370 nan 0.000 0.515 85 V N 2.559 122.560 119.914 0.145 0.000 2.446 85 V HA 0.046 4.163 4.120 -0.004 0.000 0.276 85 V C 1.178 177.332 176.094 0.100 0.000 1.030 85 V CA 0.019 62.403 62.300 0.141 0.000 1.033 85 V CB 1.326 33.264 31.823 0.190 0.000 0.993 85 V HN 0.440 nan 8.190 nan 0.000 0.477 86 V N 3.117 123.082 119.914 0.085 0.000 3.604 86 V HA 0.310 4.427 4.120 -0.004 0.000 0.277 86 V C 0.122 176.265 176.094 0.082 0.000 1.399 86 V CA 0.611 62.950 62.300 0.065 0.000 1.034 86 V CB 0.632 32.477 31.823 0.037 0.000 0.824 86 V HN 0.978 nan 8.190 nan 0.000 0.439 87 D N -0.258 120.215 120.400 0.120 0.000 2.692 87 D HA 0.463 5.100 4.640 -0.004 0.000 0.290 87 D C -1.360 175.066 176.300 0.209 0.000 1.281 87 D CA -0.426 53.685 54.000 0.185 0.000 0.804 87 D CB 2.326 43.272 40.800 0.245 0.000 1.331 87 D HN 0.110 nan 8.370 nan 0.000 0.432 88 K N 0.717 121.261 120.400 0.240 0.000 2.592 88 K HA 0.490 4.807 4.320 -0.004 0.000 0.259 88 K C -1.976 174.719 176.600 0.158 0.000 0.937 88 K CA -0.744 55.609 56.287 0.109 0.000 0.874 88 K CB 0.606 33.148 32.500 0.071 0.000 1.339 88 K HN 0.283 nan 8.250 nan 0.000 0.425 89 F N 0.571 120.496 119.950 -0.041 0.000 2.603 89 F HA 0.828 5.352 4.527 -0.005 0.000 0.317 89 F C -1.443 174.322 175.800 -0.060 0.000 1.066 89 F CA -1.313 56.640 58.000 -0.078 0.000 0.941 89 F CB 1.697 40.596 39.000 -0.169 0.000 1.291 89 F HN 0.048 nan 8.300 nan 0.000 0.472 90 V N 2.021 122.024 119.914 0.149 0.000 2.444 90 V HA 0.887 5.004 4.120 -0.004 0.000 0.294 90 V C 0.197 176.372 176.094 0.135 0.000 1.022 90 V CA -0.004 62.341 62.300 0.076 0.000 0.850 90 V CB 0.569 32.418 31.823 0.042 0.000 0.992 90 V HN 1.487 nan 8.190 nan 0.000 0.426 91 G N 4.611 113.485 108.800 0.123 0.000 2.515 91 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.686 91 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.686 91 G C -0.714 174.261 174.900 0.125 0.000 1.274 91 G CA -1.038 44.120 45.100 0.096 0.000 0.874 91 G HN 0.546 nan 8.290 nan 0.000 0.631 92 I N 0.348 120.956 120.570 0.064 0.000 3.055 92 I HA 0.147 4.314 4.170 -0.004 0.000 0.308 92 I C 0.716 176.821 176.117 -0.021 0.000 1.224 92 I CA 1.131 62.449 61.300 0.030 0.000 1.443 92 I CB 0.774 38.779 38.000 0.007 0.000 1.318 92 I HN 0.690 nan 8.210 nan 0.000 0.577 93 K N 3.940 124.290 120.400 -0.085 0.000 2.523 93 K HA 0.196 4.513 4.320 -0.004 0.000 0.257 93 K C -0.628 175.887 176.600 -0.142 0.000 0.932 93 K CA -0.713 55.465 56.287 -0.183 0.000 0.812 93 K CB 1.250 33.479 32.500 -0.452 0.000 1.326 93 K HN 0.548 nan 8.250 nan 0.000 0.433 94 D N 1.721 122.049 120.400 -0.119 0.000 2.515 94 D HA -0.134 4.504 4.640 -0.004 0.000 0.230 94 D C 0.733 176.983 176.300 -0.082 0.000 1.181 94 D CA 0.874 54.825 54.000 -0.083 0.000 0.875 94 D CB 1.034 41.790 40.800 -0.072 0.000 1.213 94 D HN 0.686 nan 8.370 nan 0.000 0.478 95 E N 1.760 121.928 120.200 -0.054 0.000 2.038 95 E HA -0.232 4.115 4.350 -0.004 0.000 0.195 95 E C 1.148 177.725 176.600 -0.039 0.000 1.000 95 E CA 1.774 58.149 56.400 -0.042 0.000 0.803 95 E CB 0.104 29.787 29.700 -0.028 0.000 0.750 95 E HN 0.448 nan 8.360 nan 0.000 0.448 96 D N 0.300 120.679 120.400 -0.036 0.000 2.133 96 D HA -0.225 4.413 4.640 -0.004 0.000 0.192 96 D C 2.037 178.314 176.300 -0.038 0.000 1.001 96 D CA 1.404 55.386 54.000 -0.031 0.000 0.844 96 D CB -0.356 40.427 40.800 -0.028 0.000 0.944 96 D HN 0.385 nan 8.370 nan 0.000 0.447 97 Q N -0.557 119.204 119.800 -0.065 0.000 2.167 97 Q HA -0.067 4.271 4.340 -0.004 0.000 0.202 97 Q C 2.155 178.092 176.000 -0.104 0.000 0.970 97 Q CA 0.312 56.059 55.803 -0.094 0.000 0.855 97 Q CB 0.054 28.701 28.738 -0.152 0.000 0.911 97 Q HN 0.247 nan 8.270 nan 0.000 0.438 98 L N 0.733 121.892 121.223 -0.107 0.000 2.109 98 L HA -0.123 4.214 4.340 -0.004 0.000 0.207 98 L C 2.050 178.954 176.870 0.056 0.000 1.086 98 L CA 1.588 56.385 54.840 -0.071 0.000 0.760 98 L CB -0.382 41.639 42.059 -0.064 0.000 0.910 98 L HN 0.196 nan 8.230 nan 0.000 0.437 99 E N 0.191 120.405 120.200 0.023 0.000 2.072 99 E HA -0.083 4.264 4.350 -0.004 0.000 0.190 99 E C 2.173 178.799 176.600 0.043 0.000 0.982 99 E CA 1.201 57.620 56.400 0.032 0.000 0.803 99 E CB -0.061 29.643 29.700 0.006 0.000 0.755 99 E HN 0.432 nan 8.360 nan 0.000 0.453 100 A N 0.543 123.385 122.820 0.037 0.000 1.927 100 A HA -0.236 4.081 4.320 -0.004 0.000 0.220 100 A C 2.228 179.859 177.584 0.077 0.000 1.185 100 A CA 1.736 53.797 52.037 0.040 0.000 0.639 100 A CB -1.041 17.976 19.000 0.028 0.000 0.820 100 A HN 0.387 nan 8.150 nan 0.000 0.451 101 F N 0.032 119.959 119.950 -0.038 0.000 2.069 101 F HA -0.176 4.349 4.527 -0.004 0.000 0.298 101 F C 1.851 177.664 175.800 0.021 0.000 1.113 101 F CA 1.843 59.840 58.000 -0.004 0.000 1.214 101 F CB -0.298 38.695 39.000 -0.012 0.000 0.978 101 F HN 0.153 nan 8.300 nan 0.000 0.474 102 L N 0.641 121.872 121.223 0.014 0.000 2.093 102 L HA -0.146 4.191 4.340 -0.004 0.000 0.208 102 L C 2.259 179.058 176.870 -0.119 0.000 1.085 102 L CA 1.706 56.480 54.840 -0.110 0.000 0.755 102 L CB -1.230 40.843 42.059 0.024 0.000 0.904 102 L HN 0.121 nan 8.230 nan 0.000 0.435 103 K N -0.712 119.651 120.400 -0.062 0.000 2.148 103 K HA -0.138 4.179 4.320 -0.004 0.000 0.204 103 K C 2.028 178.584 176.600 -0.073 0.000 1.050 103 K CA 1.006 57.260 56.287 -0.054 0.000 0.942 103 K CB -0.010 32.474 32.500 -0.027 0.000 0.724 103 K HN 0.198 nan 8.250 nan 0.000 0.446 104 K N 0.249 120.592 120.400 -0.095 0.000 2.103 104 K HA -0.083 4.235 4.320 -0.004 0.000 0.204 104 K C 1.893 178.408 176.600 -0.142 0.000 1.052 104 K CA 0.679 56.907 56.287 -0.097 0.000 0.945 104 K CB -0.031 32.423 32.500 -0.076 0.000 0.722 104 K HN -0.016 nan 8.250 nan 0.000 0.443 105 L N 1.327 122.407 121.223 -0.238 0.000 1.988 105 L HA -0.084 4.254 4.340 -0.004 0.000 0.207 105 L C 1.880 178.668 176.870 -0.136 0.000 1.071 105 L CA 1.588 56.287 54.840 -0.235 0.000 0.744 105 L CB -0.248 41.583 42.059 -0.379 0.000 0.893 105 L HN 0.103 nan 8.230 nan 0.000 0.433 106 I N -0.406 120.093 120.570 -0.119 0.000 2.286 106 I HA 0.007 4.175 4.170 -0.004 0.000 0.248 106 I C 1.353 177.438 176.117 -0.053 0.000 1.115 106 I CA 0.761 62.017 61.300 -0.073 0.000 1.392 106 I CB -0.901 37.063 38.000 -0.060 0.000 1.065 106 I HN 0.513 nan 8.210 nan 0.000 0.418 107 G N 0.000 108.767 108.800 -0.055 0.000 5.446 107 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 107 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 107 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925