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 3iv5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVNSQD QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT RGNQTRAALM MGINRGTLRK KLKKYGMN 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 0.227 1 M C 0.000 176.207 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.241 0.000 0.988 1 M CB 0.000 32.307 32.600 -0.489 0.000 1.302 2 F N 3.453 123.403 119.950 0.000 0.000 2.411 2 F HA 0.340 4.724 4.527 -0.238 0.000 0.350 2 F C 0.240 176.040 175.800 -0.001 0.000 1.114 2 F CA -0.694 57.306 58.000 -0.000 0.000 1.135 2 F CB 0.820 39.819 39.000 -0.000 0.000 1.120 2 F HN 0.077 nan 8.300 nan 0.000 0.495 3 E N 2.670 122.993 120.200 0.205 0.000 2.301 3 E HA 0.062 4.269 4.350 -0.240 0.000 0.275 3 E C -0.441 176.209 176.600 0.083 0.000 1.030 3 E CA -0.706 55.758 56.400 0.107 0.000 0.852 3 E CB 1.196 30.939 29.700 0.072 0.000 1.060 3 E HN 0.561 nan 8.360 nan 0.000 0.401 4 Q N 2.723 122.558 119.800 0.058 0.000 2.300 4 Q HA -0.014 4.182 4.340 -0.240 0.000 0.280 4 Q C -0.520 175.492 176.000 0.019 0.000 1.033 4 Q CA 0.393 56.218 55.803 0.036 0.000 0.903 4 Q CB 0.581 29.336 28.738 0.028 0.000 1.195 4 Q HN 0.335 nan 8.270 nan 0.000 0.386 5 R N 3.626 124.128 120.500 0.003 0.000 2.388 5 R HA 0.338 4.534 4.340 -0.240 0.000 0.314 5 R C -0.907 175.386 176.300 -0.010 0.000 0.959 5 R CA -0.585 55.511 56.100 -0.007 0.000 0.851 5 R CB 0.940 31.227 30.300 -0.021 0.000 1.168 5 R HN 0.511 nan 8.270 nan 0.000 0.472 6 V N 2.025 121.935 119.914 -0.007 0.000 3.003 6 V HA 0.154 4.130 4.120 -0.240 0.000 0.305 6 V C 1.080 177.167 176.094 -0.013 0.000 1.078 6 V CA -0.413 61.883 62.300 -0.007 0.000 1.083 6 V CB 1.165 32.986 31.823 -0.003 0.000 1.039 6 V HN 0.886 nan 8.190 nan 0.000 0.481 7 N N 1.467 120.160 118.700 -0.013 0.000 2.137 7 N HA -0.199 4.397 4.740 -0.240 0.000 0.190 7 N C 1.855 177.355 175.510 -0.018 0.000 1.017 7 N CA 1.535 54.575 53.050 -0.016 0.000 0.859 7 N CB -0.259 38.220 38.487 -0.013 0.000 1.002 7 N HN 0.945 nan 8.380 nan 0.000 0.428 8 S N -0.437 115.255 115.700 -0.014 0.000 2.500 8 S HA -0.096 4.230 4.470 -0.240 0.000 0.239 8 S C 0.950 175.540 174.600 -0.017 0.000 0.989 8 S CA 1.178 59.369 58.200 -0.014 0.000 0.951 8 S CB 0.076 63.271 63.200 -0.009 0.000 0.759 8 S HN 0.240 nan 8.310 nan 0.000 0.523 9 D N -0.581 119.809 120.400 -0.017 0.000 2.433 9 D HA 0.289 4.786 4.640 -0.240 0.000 0.211 9 D C 1.324 177.609 176.300 -0.024 0.000 1.114 9 D CA 0.002 53.991 54.000 -0.018 0.000 0.837 9 D CB 0.648 41.440 40.800 -0.013 0.000 0.984 9 D HN 0.207 nan 8.370 nan 0.000 0.505 10 V N 0.401 120.298 119.914 -0.029 0.000 2.407 10 V HA 0.010 3.986 4.120 -0.240 0.000 0.245 10 V C 0.846 176.916 176.094 -0.040 0.000 1.041 10 V CA 0.978 63.256 62.300 -0.037 0.000 1.040 10 V CB -0.057 31.741 31.823 -0.040 0.000 0.671 10 V HN 0.197 nan 8.190 nan 0.000 0.455 11 L N 1.676 122.876 121.223 -0.039 0.000 2.294 11 L HA 0.509 4.705 4.340 -0.240 0.000 0.283 11 L C -0.014 176.835 176.870 -0.035 0.000 1.015 11 L CA -0.055 54.760 54.840 -0.042 0.000 0.831 11 L CB 1.230 43.261 42.059 -0.047 0.000 1.217 11 L HN 0.311 nan 8.230 nan 0.000 0.420 12 T N -0.080 114.455 114.554 -0.032 0.000 2.864 12 T HA 0.800 5.007 4.350 -0.240 0.000 0.289 12 T C -0.670 174.015 174.700 -0.026 0.000 1.082 12 T CA -0.828 61.256 62.100 -0.026 0.000 1.009 12 T CB 2.465 71.320 68.868 -0.021 0.000 1.234 12 T HN 0.105 nan 8.240 nan 0.000 0.526 13 V N 1.404 121.305 119.914 -0.022 0.000 2.668 13 V HA 0.451 4.427 4.120 -0.240 0.000 0.304 13 V C -0.135 175.950 176.094 -0.016 0.000 1.071 13 V CA -0.957 61.330 62.300 -0.021 0.000 0.894 13 V CB 2.241 34.050 31.823 -0.023 0.000 1.008 13 V HN 1.140 nan 8.190 nan 0.000 0.425 14 S N 3.674 119.365 115.700 -0.014 0.000 2.525 14 S HA 0.364 4.691 4.470 -0.240 0.000 0.285 14 S C 0.454 175.048 174.600 -0.010 0.000 1.283 14 S CA 0.060 58.254 58.200 -0.011 0.000 1.072 14 S CB 0.447 63.641 63.200 -0.010 0.000 0.867 14 S HN 1.005 nan 8.310 nan 0.000 0.492 15 T N -0.571 113.978 114.554 -0.008 0.000 2.883 15 T HA 0.760 4.966 4.350 -0.240 0.000 0.284 15 T C -0.595 174.103 174.700 -0.005 0.000 1.041 15 T CA -0.855 61.241 62.100 -0.007 0.000 1.007 15 T CB 1.045 69.909 68.868 -0.006 0.000 1.220 15 T HN 0.264 nan 8.240 nan 0.000 0.552 16 V N 2.987 122.899 119.914 -0.004 0.000 2.588 16 V HA 0.532 4.508 4.120 -0.240 0.000 0.304 16 V C -0.383 175.710 176.094 -0.002 0.000 1.042 16 V CA -1.009 61.289 62.300 -0.003 0.000 0.877 16 V CB 1.483 33.304 31.823 -0.002 0.000 0.996 16 V HN 1.124 nan 8.190 nan 0.000 0.425 17 N N 2.523 121.222 118.700 -0.001 0.000 2.491 17 N HA 0.216 4.812 4.740 -0.240 0.000 0.279 17 N C 1.206 176.716 175.510 0.000 0.000 1.236 17 N CA -0.160 52.890 53.050 -0.000 0.000 0.982 17 N CB 0.746 39.233 38.487 -0.000 0.000 1.194 17 N HN 0.480 nan 8.380 nan 0.000 0.582 18 S N -1.184 114.516 115.700 0.001 0.000 2.441 18 S HA -0.245 4.081 4.470 -0.240 0.000 0.242 18 S C 0.760 175.361 174.600 0.001 0.000 1.018 18 S CA 1.235 59.436 58.200 0.001 0.000 0.988 18 S CB -0.487 62.714 63.200 0.002 0.000 0.778 18 S HN 0.682 nan 8.310 nan 0.000 0.498 19 Q N 1.057 120.858 119.800 0.001 0.000 2.211 19 Q HA 0.266 4.462 4.340 -0.240 0.000 0.231 19 Q C -0.816 175.184 176.000 0.000 0.000 0.865 19 Q CA -0.105 55.699 55.803 0.001 0.000 0.997 19 Q CB -0.145 28.593 28.738 0.001 0.000 1.101 19 Q HN 0.288 nan 8.270 nan 0.000 0.468 20 D N 1.205 121.605 120.400 0.000 0.000 2.802 20 D HA -0.215 4.281 4.640 -0.240 0.000 0.229 20 D C -0.537 175.763 176.300 -0.000 0.000 1.203 20 D CA 0.987 54.987 54.000 -0.000 0.000 0.712 20 D CB -0.653 40.147 40.800 -0.000 0.000 0.973 20 D HN 0.302 nan 8.370 nan 0.000 0.407 21 Q N -0.521 119.279 119.800 -0.001 0.000 2.285 21 Q HA 0.493 4.689 4.340 -0.240 0.000 0.269 21 Q C -1.091 174.908 176.000 -0.001 0.000 1.030 21 Q CA -0.777 55.025 55.803 -0.001 0.000 0.788 21 Q CB 1.991 30.729 28.738 -0.000 0.000 1.266 21 Q HN 0.021 nan 8.270 nan 0.000 0.438 22 V N 3.202 123.115 119.914 -0.001 0.000 2.530 22 V HA 0.624 4.600 4.120 -0.240 0.000 0.282 22 V C 0.204 176.296 176.094 -0.003 0.000 1.048 22 V CA 0.188 62.487 62.300 -0.002 0.000 0.997 22 V CB 1.015 32.836 31.823 -0.003 0.000 0.987 22 V HN 0.869 nan 8.190 nan 0.000 0.477 23 T N 3.864 118.416 114.554 -0.003 0.000 2.853 23 T HA 0.386 4.592 4.350 -0.240 0.000 0.311 23 T C -1.202 173.494 174.700 -0.005 0.000 1.307 23 T CA -0.830 61.268 62.100 -0.004 0.000 1.019 23 T CB 2.121 70.987 68.868 -0.002 0.000 1.264 23 T HN 0.530 nan 8.240 nan 0.000 0.497 24 Q N 2.340 122.136 119.800 -0.006 0.000 2.261 24 Q HA 0.530 4.726 4.340 -0.240 0.000 0.252 24 Q C -0.649 175.346 176.000 -0.009 0.000 0.915 24 Q CA -0.242 55.556 55.803 -0.009 0.000 0.915 24 Q CB 1.724 30.456 28.738 -0.010 0.000 1.204 24 Q HN 0.579 nan 8.270 nan 0.000 0.421 25 K N 2.292 122.686 120.400 -0.011 0.000 2.426 25 K HA 0.490 4.666 4.320 -0.240 0.000 0.251 25 K C -2.583 174.008 176.600 -0.014 0.000 0.941 25 K CA -2.060 54.221 56.287 -0.010 0.000 0.808 25 K CB 1.972 34.467 32.500 -0.008 0.000 1.265 25 K HN 0.247 nan 8.250 nan 0.000 0.432 26 P HA -0.102 nan 4.420 nan 0.000 0.266 26 P C 0.382 177.669 177.300 -0.021 0.000 1.193 26 P CA -0.127 62.962 63.100 -0.017 0.000 0.770 26 P CB 0.476 32.168 31.700 -0.014 0.000 0.836 27 L N 3.980 125.187 121.223 -0.027 0.000 2.083 27 L HA -0.143 4.053 4.340 -0.240 0.000 0.209 27 L C 2.278 179.128 176.870 -0.032 0.000 1.083 27 L CA 1.717 56.537 54.840 -0.033 0.000 0.752 27 L CB -0.775 41.260 42.059 -0.041 0.000 0.899 27 L HN 0.272 nan 8.230 nan 0.000 0.433 28 R N -0.266 120.218 120.500 -0.027 0.000 2.159 28 R HA -0.252 3.944 4.340 -0.240 0.000 0.252 28 R C 1.860 178.148 176.300 -0.019 0.000 1.144 28 R CA 2.069 58.155 56.100 -0.023 0.000 0.961 28 R CB -0.631 29.660 30.300 -0.014 0.000 0.877 28 R HN 0.453 nan 8.270 nan 0.000 0.444 29 D N -0.525 119.866 120.400 -0.016 0.000 2.144 29 D HA -0.072 4.424 4.640 -0.240 0.000 0.200 29 D C 1.933 178.224 176.300 -0.015 0.000 0.978 29 D CA 1.129 55.122 54.000 -0.010 0.000 0.833 29 D CB -0.218 40.577 40.800 -0.008 0.000 0.961 29 D HN 0.077 nan 8.370 nan 0.000 0.470 30 S N -0.172 115.513 115.700 -0.024 0.000 2.368 30 S HA -0.107 4.219 4.470 -0.240 0.000 0.225 30 S C 2.281 176.857 174.600 -0.040 0.000 1.030 30 S CA 0.639 58.821 58.200 -0.031 0.000 0.999 30 S CB -0.165 63.013 63.200 -0.037 0.000 0.844 30 S HN 0.097 nan 8.310 nan 0.000 0.459 31 V N 1.797 121.683 119.914 -0.046 0.000 2.358 31 V HA -0.169 3.807 4.120 -0.240 0.000 0.246 31 V C 2.319 178.385 176.094 -0.047 0.000 1.047 31 V CA 1.516 63.779 62.300 -0.062 0.000 1.035 31 V CB -0.550 31.233 31.823 -0.067 0.000 0.658 31 V HN 0.396 nan 8.190 nan 0.000 0.452 32 K N -0.269 120.119 120.400 -0.020 0.000 2.020 32 K HA -0.292 3.885 4.320 -0.240 0.000 0.212 32 K C 2.365 178.969 176.600 0.006 0.000 1.050 32 K CA 2.155 58.446 56.287 0.006 0.000 0.929 32 K CB -0.213 32.297 32.500 0.017 0.000 0.714 32 K HN 0.484 nan 8.250 nan 0.000 0.443 33 Q N 0.019 119.817 119.800 -0.003 0.000 2.079 33 Q HA -0.143 4.053 4.340 -0.240 0.000 0.200 33 Q C 2.008 178.000 176.000 -0.012 0.000 0.974 33 Q CA 1.405 57.209 55.803 0.001 0.000 0.840 33 Q CB -0.095 28.642 28.738 -0.003 0.000 0.898 33 Q HN 0.353 nan 8.270 nan 0.000 0.430 34 A N 0.533 123.330 122.820 -0.038 0.000 1.917 34 A HA -0.206 3.970 4.320 -0.240 0.000 0.219 34 A C 1.967 179.499 177.584 -0.087 0.000 1.182 34 A CA 1.457 53.458 52.037 -0.061 0.000 0.633 34 A CB -0.644 18.302 19.000 -0.089 0.000 0.819 34 A HN 0.432 nan 8.150 nan 0.000 0.448 35 L N -1.084 120.063 121.223 -0.126 0.000 2.127 35 L HA -0.080 4.117 4.340 -0.240 0.000 0.203 35 L C 2.500 179.263 176.870 -0.178 0.000 1.080 35 L CA 1.530 56.211 54.840 -0.266 0.000 0.768 35 L CB -0.369 41.543 42.059 -0.244 0.000 0.924 35 L HN 0.469 nan 8.230 nan 0.000 0.444 36 K N 1.024 121.445 120.400 0.034 0.000 2.059 36 K HA -0.302 3.874 4.320 -0.240 0.000 0.212 36 K C 1.893 178.563 176.600 0.116 0.000 1.050 36 K CA 2.409 58.788 56.287 0.155 0.000 0.927 36 K CB -0.203 32.360 32.500 0.105 0.000 0.714 36 K HN 0.289 nan 8.250 nan 0.000 0.447 37 N N -0.668 118.061 118.700 0.049 0.000 2.216 37 N HA -0.220 4.376 4.740 -0.240 0.000 0.183 37 N C 1.845 177.379 175.510 0.040 0.000 1.017 37 N CA 1.116 54.191 53.050 0.041 0.000 0.861 37 N CB -0.327 38.175 38.487 0.024 0.000 0.986 37 N HN 0.401 nan 8.380 nan 0.000 0.428 38 Y N -0.075 120.134 120.300 -0.151 0.000 2.081 38 Y HA -0.261 4.148 4.550 -0.235 0.000 0.280 38 Y C 1.418 177.249 175.900 -0.115 0.000 1.163 38 Y CA 1.988 59.967 58.100 -0.202 0.000 1.135 38 Y CB -0.405 37.820 38.460 -0.392 0.000 0.970 38 Y HN 0.028 nan 8.280 nan 0.000 0.498 39 F N 0.253 120.211 119.950 0.012 0.000 2.095 39 F HA -0.227 4.158 4.527 -0.238 0.000 0.298 39 F C 2.671 178.407 175.800 -0.106 0.000 1.104 39 F CA 1.098 59.045 58.000 -0.088 0.000 1.232 39 F CB -1.585 37.430 39.000 0.025 0.000 0.987 39 F HN 0.192 nan 8.300 nan 0.000 0.475 40 A N -0.142 122.756 122.820 0.128 0.000 1.884 40 A HA -0.296 3.880 4.320 -0.240 0.000 0.219 40 A C 2.127 179.707 177.584 -0.008 0.000 1.197 40 A CA 2.007 54.075 52.037 0.051 0.000 0.637 40 A CB -1.097 17.929 19.000 0.044 0.000 0.827 40 A HN 0.498 nan 8.150 nan 0.000 0.450 41 Q N -1.251 118.519 119.800 -0.050 0.000 2.443 41 Q HA -0.072 4.124 4.340 -0.240 0.000 0.213 41 Q C -0.463 175.465 176.000 -0.120 0.000 0.982 41 Q CA 0.146 55.900 55.803 -0.082 0.000 0.894 41 Q CB -0.307 28.372 28.738 -0.098 0.000 0.947 41 Q HN 0.429 nan 8.270 nan 0.000 0.480 42 L N 2.302 123.437 121.223 -0.146 0.000 2.401 42 L HA 0.058 4.254 4.340 -0.240 0.000 0.283 42 L C -0.480 176.357 176.870 -0.056 0.000 1.151 42 L CA 0.494 55.259 54.840 -0.126 0.000 0.942 42 L CB 0.170 42.156 42.059 -0.121 0.000 1.283 42 L HN -0.015 nan 8.230 nan 0.000 0.442 43 N N 3.235 121.908 118.700 -0.045 0.000 3.012 43 N HA 0.480 5.077 4.740 -0.240 0.000 0.270 43 N C 0.536 176.033 175.510 -0.021 0.000 1.469 43 N CA -0.070 52.965 53.050 -0.026 0.000 0.928 43 N CB 1.687 40.161 38.487 -0.021 0.000 1.219 43 N HN 0.517 nan 8.380 nan 0.000 0.492 44 G N 0.911 109.700 108.800 -0.019 0.000 4.973 44 G HA2 -0.020 3.796 3.960 -0.240 0.000 0.211 44 G HA3 -0.020 3.796 3.960 -0.240 0.000 0.211 44 G C 0.242 175.135 174.900 -0.013 0.000 0.784 44 G CA -0.436 44.652 45.100 -0.020 0.000 0.657 44 G HN 0.224 nan 8.290 nan 0.000 0.480 45 Q N 0.501 120.294 119.800 -0.012 0.000 2.544 45 Q HA 0.193 4.389 4.340 -0.240 0.000 0.194 45 Q C -0.625 175.383 176.000 0.014 0.000 1.104 45 Q CA -0.088 55.716 55.803 0.001 0.000 1.131 45 Q CB 0.728 29.467 28.738 0.003 0.000 1.210 45 Q HN 0.398 nan 8.270 nan 0.000 0.639 46 D N -0.597 119.819 120.400 0.026 0.000 2.283 46 D HA 0.378 4.874 4.640 -0.240 0.000 0.248 46 D C -0.553 175.787 176.300 0.067 0.000 1.072 46 D CA -0.605 53.421 54.000 0.044 0.000 0.929 46 D CB 1.420 42.242 40.800 0.037 0.000 1.182 46 D HN 0.289 nan 8.370 nan 0.000 0.433 47 V N 1.705 121.678 119.914 0.099 0.000 2.628 47 V HA 0.299 4.275 4.120 -0.240 0.000 0.306 47 V C 0.092 176.254 176.094 0.112 0.000 1.045 47 V CA -0.861 61.521 62.300 0.137 0.000 0.905 47 V CB 1.426 33.386 31.823 0.229 0.000 0.997 47 V HN 0.786 nan 8.190 nan 0.000 0.436 48 N N 0.524 119.283 118.700 0.098 0.000 2.143 48 N HA 0.129 4.725 4.740 -0.240 0.000 0.229 48 N C -0.210 175.346 175.510 0.077 0.000 1.294 48 N CA -0.149 52.948 53.050 0.078 0.000 0.883 48 N CB 0.403 38.923 38.487 0.056 0.000 1.148 48 N HN 0.704 nan 8.380 nan 0.000 0.511 49 D N -0.648 119.806 120.400 0.090 0.000 2.865 49 D HA 0.082 4.579 4.640 -0.240 0.000 0.347 49 D C 0.723 177.070 176.300 0.079 0.000 1.498 49 D CA -0.512 53.538 54.000 0.082 0.000 0.787 49 D CB -0.439 40.400 40.800 0.065 0.000 1.190 49 D HN 0.058 nan 8.370 nan 0.000 0.445 50 L N -0.192 121.085 121.223 0.090 0.000 2.141 50 L HA 0.047 4.243 4.340 -0.240 0.000 0.209 50 L C 1.791 178.672 176.870 0.017 0.000 1.094 50 L CA 1.488 56.343 54.840 0.024 0.000 0.763 50 L CB -0.650 41.452 42.059 0.072 0.000 0.908 50 L HN 0.265 nan 8.230 nan 0.000 0.437 51 Y N 0.277 120.567 120.300 -0.017 0.000 2.109 51 Y HA -0.276 4.125 4.550 -0.248 0.000 0.285 51 Y C 2.667 178.555 175.900 -0.020 0.000 1.131 51 Y CA 2.024 60.113 58.100 -0.017 0.000 1.121 51 Y CB -0.065 38.396 38.460 0.002 0.000 0.987 51 Y HN 0.346 nan 8.280 nan 0.000 0.495 52 E N 0.624 120.975 120.200 0.252 0.000 2.085 52 E HA -0.257 3.949 4.350 -0.240 0.000 0.194 52 E C 2.047 178.666 176.600 0.031 0.000 0.994 52 E CA 1.591 58.082 56.400 0.152 0.000 0.801 52 E CB -0.750 29.025 29.700 0.126 0.000 0.743 52 E HN 0.533 nan 8.360 nan 0.000 0.453 53 L N -0.496 120.721 121.223 -0.010 0.000 2.012 53 L HA -0.156 4.040 4.340 -0.240 0.000 0.210 53 L C 2.274 179.070 176.870 -0.124 0.000 1.073 53 L CA 1.629 56.429 54.840 -0.067 0.000 0.748 53 L CB -0.488 41.501 42.059 -0.117 0.000 0.891 53 L HN 0.130 nan 8.230 nan 0.000 0.431 54 V N -0.732 119.070 119.914 -0.188 0.000 2.283 54 V HA -0.251 3.726 4.120 -0.240 0.000 0.243 54 V C 2.446 178.415 176.094 -0.209 0.000 1.039 54 V CA 1.635 63.796 62.300 -0.231 0.000 1.016 54 V CB -0.650 30.996 31.823 -0.296 0.000 0.650 54 V HN 0.504 nan 8.190 nan 0.000 0.449 55 L N 0.833 121.905 121.223 -0.251 0.000 2.089 55 L HA -0.223 3.973 4.340 -0.240 0.000 0.213 55 L C 2.352 179.186 176.870 -0.060 0.000 1.079 55 L CA 2.494 57.224 54.840 -0.182 0.000 0.758 55 L CB -0.728 41.252 42.059 -0.131 0.000 0.891 55 L HN 0.267 nan 8.230 nan 0.000 0.433 56 A N -1.150 121.667 122.820 -0.005 0.000 1.929 56 A HA -0.187 3.989 4.320 -0.240 0.000 0.216 56 A C 2.211 179.726 177.584 -0.114 0.000 1.176 56 A CA 1.323 53.392 52.037 0.052 0.000 0.628 56 A CB -0.597 18.505 19.000 0.170 0.000 0.816 56 A HN 0.497 nan 8.150 nan 0.000 0.444 57 E N -0.579 119.556 120.200 -0.110 0.000 2.333 57 E HA -0.075 4.131 4.350 -0.240 0.000 0.198 57 E C 1.469 177.976 176.600 -0.156 0.000 1.007 57 E CA 1.261 57.582 56.400 -0.130 0.000 0.845 57 E CB -0.055 29.570 29.700 -0.126 0.000 0.766 57 E HN 0.273 nan 8.360 nan 0.000 0.507 58 V N -0.492 119.324 119.914 -0.163 0.000 2.908 58 V HA 0.007 3.984 4.120 -0.240 0.000 0.240 58 V C 1.797 177.787 176.094 -0.173 0.000 1.117 58 V CA 0.779 62.987 62.300 -0.153 0.000 1.133 58 V CB -0.024 31.716 31.823 -0.138 0.000 0.857 58 V HN 0.174 nan 8.190 nan 0.000 0.478 59 E N 0.001 120.087 120.200 -0.191 0.000 2.085 59 E HA -0.331 3.876 4.350 -0.240 0.000 0.194 59 E C 2.129 178.503 176.600 -0.377 0.000 0.994 59 E CA 1.775 58.047 56.400 -0.214 0.000 0.801 59 E CB -0.039 29.596 29.700 -0.110 0.000 0.743 59 E HN 0.573 nan 8.360 nan 0.000 0.453 60 Q N -0.142 119.297 119.800 -0.600 0.000 1.985 60 Q HA -0.166 4.030 4.340 -0.240 0.000 0.207 60 Q C -0.759 175.084 176.000 -0.262 0.000 0.996 60 Q CA 2.285 57.753 55.803 -0.559 0.000 0.851 60 Q CB -0.597 27.847 28.738 -0.490 0.000 0.921 60 Q HN 0.203 nan 8.270 nan 0.000 0.418 61 P HA -0.161 nan 4.420 nan 0.000 0.217 61 P C 1.214 178.453 177.300 -0.101 0.000 1.150 61 P CA 0.864 63.891 63.100 -0.122 0.000 0.832 61 P CB -0.108 31.528 31.700 -0.107 0.000 0.787 62 L N -0.680 120.475 121.223 -0.113 0.000 2.017 62 L HA -0.129 4.067 4.340 -0.240 0.000 0.208 62 L C 2.189 179.021 176.870 -0.063 0.000 1.073 62 L CA 1.832 56.621 54.840 -0.085 0.000 0.745 62 L CB -1.530 40.480 42.059 -0.082 0.000 0.894 62 L HN -0.148 nan 8.230 nan 0.000 0.432 63 L N -0.503 120.679 121.223 -0.069 0.000 2.056 63 L HA -0.183 4.013 4.340 -0.240 0.000 0.207 63 L C 2.445 179.304 176.870 -0.018 0.000 1.078 63 L CA 1.466 56.289 54.840 -0.028 0.000 0.749 63 L CB -0.996 41.055 42.059 -0.012 0.000 0.901 63 L HN 0.351 nan 8.230 nan 0.000 0.433 64 D N 0.308 120.684 120.400 -0.041 0.000 2.103 64 D HA -0.260 4.236 4.640 -0.240 0.000 0.190 64 D C 2.178 178.476 176.300 -0.004 0.000 0.997 64 D CA 1.806 55.793 54.000 -0.022 0.000 0.833 64 D CB 0.037 40.812 40.800 -0.041 0.000 0.961 64 D HN 0.065 nan 8.370 nan 0.000 0.447 65 M N -0.276 119.315 119.600 -0.016 0.000 2.117 65 M HA -0.091 4.245 4.480 -0.240 0.000 0.262 65 M C 2.195 178.514 176.300 0.033 0.000 1.065 65 M CA 0.800 56.100 55.300 0.000 0.000 1.114 65 M CB -0.306 32.276 32.600 -0.030 0.000 1.361 65 M HN -0.063 nan 8.290 nan 0.000 0.408 66 V N -0.241 119.681 119.914 0.015 0.000 2.427 66 V HA -0.279 3.697 4.120 -0.240 0.000 0.248 66 V C 2.393 178.549 176.094 0.104 0.000 1.051 66 V CA 1.264 63.593 62.300 0.050 0.000 1.048 66 V CB -0.595 31.237 31.823 0.016 0.000 0.666 66 V HN 0.437 nan 8.190 nan 0.000 0.456 67 M N -0.785 118.853 119.600 0.064 0.000 2.132 67 M HA -0.174 4.162 4.480 -0.240 0.000 0.263 67 M C 2.200 178.537 176.300 0.062 0.000 1.065 67 M CA 1.550 56.885 55.300 0.058 0.000 1.122 67 M CB -1.293 31.329 32.600 0.037 0.000 1.365 67 M HN 0.407 nan 8.290 nan 0.000 0.411 68 Q N -1.115 118.724 119.800 0.065 0.000 2.061 68 Q HA -0.238 3.958 4.340 -0.240 0.000 0.204 68 Q C 2.080 178.135 176.000 0.092 0.000 0.984 68 Q CA 1.871 57.711 55.803 0.062 0.000 0.846 68 Q CB -0.452 28.319 28.738 0.056 0.000 0.902 68 Q HN 0.529 nan 8.270 nan 0.000 0.421 69 Y N 1.158 121.452 120.300 -0.010 0.000 2.224 69 Y HA -0.186 4.219 4.550 -0.243 0.000 0.289 69 Y C 2.249 178.144 175.900 -0.007 0.000 1.146 69 Y CA 1.771 59.865 58.100 -0.010 0.000 1.182 69 Y CB -0.078 38.375 38.460 -0.012 0.000 0.983 69 Y HN 0.145 nan 8.280 nan 0.000 0.524 70 T N -2.277 112.326 114.554 0.081 0.000 3.188 70 T HA 0.168 4.374 4.350 -0.240 0.000 0.250 70 T C 0.576 175.257 174.700 -0.032 0.000 1.077 70 T CA -0.051 62.044 62.100 -0.008 0.000 0.967 70 T CB -0.531 68.378 68.868 0.067 0.000 1.006 70 T HN 0.318 nan 8.240 nan 0.000 0.552 71 R N 0.714 121.195 120.500 -0.032 0.000 3.225 71 R HA -0.175 4.021 4.340 -0.240 0.000 0.245 71 R C 1.363 177.658 176.300 -0.008 0.000 0.928 71 R CA 0.567 56.653 56.100 -0.024 0.000 0.632 71 R CB -1.991 28.282 30.300 -0.045 0.000 1.038 71 R HN 0.878 nan 8.270 nan 0.000 0.461 72 G N -0.727 108.077 108.800 0.008 0.000 2.179 72 G HA2 -0.387 3.429 3.960 -0.240 0.000 0.260 72 G HA3 -0.387 3.429 3.960 -0.240 0.000 0.260 72 G C -0.056 174.851 174.900 0.013 0.000 0.977 72 G CA 0.125 45.232 45.100 0.012 0.000 0.641 72 G HN 0.519 nan 8.290 nan 0.000 0.533 73 N N 1.298 120.004 118.700 0.011 0.000 2.421 73 N HA 0.256 4.852 4.740 -0.240 0.000 0.260 73 N C 1.611 177.134 175.510 0.021 0.000 1.173 73 N CA 0.250 53.307 53.050 0.011 0.000 0.960 73 N CB 0.264 38.753 38.487 0.003 0.000 1.273 73 N HN 0.614 nan 8.380 nan 0.000 0.497 74 Q N 1.269 121.081 119.800 0.020 0.000 2.181 74 Q HA -0.126 4.070 4.340 -0.240 0.000 0.205 74 Q C 1.079 177.093 176.000 0.023 0.000 0.980 74 Q CA 1.647 57.464 55.803 0.023 0.000 0.862 74 Q CB 0.105 28.856 28.738 0.020 0.000 0.905 74 Q HN 0.597 nan 8.270 nan 0.000 0.429 75 T N 0.570 115.135 114.554 0.019 0.000 2.737 75 T HA -0.102 4.104 4.350 -0.240 0.000 0.265 75 T C 1.735 176.448 174.700 0.023 0.000 1.038 75 T CA 0.948 63.059 62.100 0.018 0.000 1.144 75 T CB -0.085 68.791 68.868 0.013 0.000 0.866 75 T HN 0.242 nan 8.240 nan 0.000 0.434 76 R N 0.769 121.284 120.500 0.026 0.000 2.092 76 R HA 0.092 4.289 4.340 -0.240 0.000 0.231 76 R C 2.792 179.123 176.300 0.051 0.000 1.119 76 R CA 1.078 57.201 56.100 0.037 0.000 0.970 76 R CB -0.448 29.874 30.300 0.037 0.000 0.864 76 R HN 0.359 nan 8.270 nan 0.000 0.440 77 A N 1.518 124.369 122.820 0.051 0.000 1.858 77 A HA -0.138 4.038 4.320 -0.240 0.000 0.216 77 A C 2.414 180.020 177.584 0.037 0.000 1.190 77 A CA 1.782 53.852 52.037 0.054 0.000 0.617 77 A CB -0.752 18.278 19.000 0.050 0.000 0.827 77 A HN 0.371 nan 8.150 nan 0.000 0.443 78 A N -0.577 122.261 122.820 0.031 0.000 1.948 78 A HA -0.103 4.073 4.320 -0.240 0.000 0.220 78 A C 2.229 179.826 177.584 0.021 0.000 1.177 78 A CA 1.642 53.694 52.037 0.024 0.000 0.636 78 A CB -0.605 18.408 19.000 0.022 0.000 0.815 78 A HN 0.492 nan 8.150 nan 0.000 0.449 79 L N -0.700 120.537 121.223 0.024 0.000 2.005 79 L HA -0.194 4.003 4.340 -0.240 0.000 0.207 79 L C 2.936 179.818 176.870 0.020 0.000 1.072 79 L CA 1.879 56.732 54.840 0.021 0.000 0.744 79 L CB -0.424 41.649 42.059 0.024 0.000 0.895 79 L HN 0.725 nan 8.230 nan 0.000 0.433 80 M N -2.218 117.398 119.600 0.028 0.000 2.460 80 M HA -0.156 4.180 4.480 -0.240 0.000 0.263 80 M C 1.865 178.165 176.300 -0.001 0.000 1.071 80 M CA 1.656 56.968 55.300 0.019 0.000 1.096 80 M CB -0.209 32.414 32.600 0.038 0.000 1.408 80 M HN 0.193 nan 8.290 nan 0.000 0.463 81 M N 0.432 120.035 119.600 0.004 0.000 2.501 81 M HA 0.242 4.578 4.480 -0.240 0.000 0.261 81 M C 1.136 177.436 176.300 -0.000 0.000 1.129 81 M CA 0.999 56.297 55.300 -0.003 0.000 1.126 81 M CB 0.464 33.066 32.600 0.004 0.000 1.359 81 M HN 0.684 nan 8.290 nan 0.000 0.471 82 G N 2.567 111.370 108.800 0.005 0.000 2.137 82 G HA2 -0.218 3.598 3.960 -0.240 0.000 0.237 82 G HA3 -0.218 3.598 3.960 -0.240 0.000 0.237 82 G C 0.040 174.946 174.900 0.010 0.000 1.002 82 G CA 0.399 45.502 45.100 0.006 0.000 0.702 82 G HN 0.591 nan 8.290 nan 0.000 0.515 83 I N -3.246 117.332 120.570 0.013 0.000 2.846 83 I HA 0.592 4.618 4.170 -0.240 0.000 0.307 83 I C 0.227 176.354 176.117 0.016 0.000 1.053 83 I CA -1.479 59.831 61.300 0.016 0.000 1.050 83 I CB 1.678 39.691 38.000 0.021 0.000 1.239 83 I HN 0.012 nan 8.210 nan 0.000 0.439 84 N N 2.799 121.508 118.700 0.015 0.000 2.407 84 N HA -0.038 4.558 4.740 -0.240 0.000 0.250 84 N C 0.833 176.353 175.510 0.016 0.000 1.236 84 N CA 0.209 53.267 53.050 0.013 0.000 0.879 84 N CB 0.990 39.484 38.487 0.011 0.000 1.088 84 N HN 0.740 nan 8.380 nan 0.000 0.450 85 R N 2.587 123.096 120.500 0.014 0.000 2.193 85 R HA -0.082 4.114 4.340 -0.240 0.000 0.229 85 R C 1.773 178.082 176.300 0.015 0.000 1.110 85 R CA 1.643 57.752 56.100 0.016 0.000 0.988 85 R CB -0.359 29.950 30.300 0.014 0.000 0.871 85 R HN 0.744 nan 8.270 nan 0.000 0.458 86 G N -0.423 108.384 108.800 0.012 0.000 2.394 86 G HA2 -0.246 3.571 3.960 -0.240 0.000 0.214 86 G HA3 -0.246 3.571 3.960 -0.240 0.000 0.214 86 G C 1.428 176.335 174.900 0.011 0.000 1.176 86 G CA 1.060 46.166 45.100 0.010 0.000 0.786 86 G HN 0.504 nan 8.290 nan 0.000 0.533 87 T N 0.132 114.694 114.554 0.014 0.000 2.867 87 T HA -0.079 4.127 4.350 -0.240 0.000 0.268 87 T C 2.315 177.030 174.700 0.026 0.000 1.057 87 T CA 1.235 63.345 62.100 0.017 0.000 1.136 87 T CB -0.263 68.617 68.868 0.019 0.000 0.874 87 T HN 0.125 nan 8.240 nan 0.000 0.466 88 L N 1.335 122.575 121.223 0.029 0.000 2.017 88 L HA 0.075 4.271 4.340 -0.240 0.000 0.208 88 L C 2.691 179.584 176.870 0.037 0.000 1.073 88 L CA 1.539 56.402 54.840 0.038 0.000 0.745 88 L CB -0.615 41.464 42.059 0.034 0.000 0.894 88 L HN 0.082 nan 8.230 nan 0.000 0.432 89 R N 0.161 120.676 120.500 0.026 0.000 2.091 89 R HA -0.228 3.969 4.340 -0.240 0.000 0.238 89 R C 2.274 178.583 176.300 0.015 0.000 1.136 89 R CA 2.059 58.171 56.100 0.021 0.000 0.959 89 R CB -0.521 29.787 30.300 0.013 0.000 0.856 89 R HN 0.575 nan 8.270 nan 0.000 0.437 90 K N 1.118 121.523 120.400 0.008 0.000 2.103 90 K HA -0.094 4.082 4.320 -0.240 0.000 0.204 90 K C 1.721 178.307 176.600 -0.023 0.000 1.052 90 K CA 1.299 57.580 56.287 -0.011 0.000 0.945 90 K CB 0.011 32.503 32.500 -0.014 0.000 0.722 90 K HN -0.006 nan 8.250 nan 0.000 0.443 91 K N 0.945 121.352 120.400 0.013 0.000 2.009 91 K HA -0.092 4.084 4.320 -0.240 0.000 0.210 91 K C 2.185 178.837 176.600 0.088 0.000 1.049 91 K CA 1.803 58.119 56.287 0.048 0.000 0.929 91 K CB -0.316 32.269 32.500 0.141 0.000 0.714 91 K HN 0.167 nan 8.250 nan 0.000 0.440 92 L N 1.162 122.447 121.223 0.103 0.000 2.079 92 L HA -0.224 3.972 4.340 -0.240 0.000 0.210 92 L C 2.652 179.561 176.870 0.065 0.000 1.081 92 L CA 1.317 56.228 54.840 0.118 0.000 0.752 92 L CB -0.380 41.724 42.059 0.074 0.000 0.896 92 L HN 0.221 nan 8.230 nan 0.000 0.433 93 K N 0.867 121.272 120.400 0.009 0.000 2.009 93 K HA -0.276 3.901 4.320 -0.240 0.000 0.210 93 K C 2.217 178.771 176.600 -0.076 0.000 1.049 93 K CA 1.814 58.088 56.287 -0.022 0.000 0.929 93 K CB -0.086 32.396 32.500 -0.029 0.000 0.714 93 K HN 0.064 nan 8.250 nan 0.000 0.440 94 K N -0.484 119.810 120.400 -0.177 0.000 2.173 94 K HA -0.209 3.967 4.320 -0.240 0.000 0.207 94 K C 0.726 177.066 176.600 -0.433 0.000 1.046 94 K CA 1.779 57.837 56.287 -0.381 0.000 0.929 94 K CB -0.076 32.038 32.500 -0.643 0.000 0.720 94 K HN 0.265 nan 8.250 nan 0.000 0.453 95 Y N -0.563 119.737 120.300 -0.000 0.000 2.584 95 Y HA 0.299 4.851 4.550 0.004 0.000 0.254 95 Y C 0.802 176.701 175.900 -0.001 0.000 1.177 95 Y CA -0.174 57.924 58.100 -0.002 0.000 1.216 95 Y CB 0.940 39.398 38.460 -0.004 0.000 1.172 95 Y HN 0.207 nan 8.280 nan 0.000 0.529 96 G N 1.523 110.373 108.800 0.084 0.000 2.338 96 G HA2 -0.315 3.501 3.960 -0.240 0.000 0.296 96 G HA3 -0.315 3.501 3.960 -0.240 0.000 0.296 96 G C 0.072 175.012 174.900 0.066 0.000 1.040 96 G CA 0.175 45.309 45.100 0.058 0.000 1.004 96 G HN 0.355 nan 8.290 nan 0.000 0.509 97 M N 1.018 120.665 119.600 0.078 0.000 3.145 97 M HA 0.344 4.680 4.480 -0.240 0.000 0.254 97 M C 0.352 176.678 176.300 0.044 0.000 1.264 97 M CA -0.199 55.139 55.300 0.063 0.000 1.293 97 M CB -0.102 32.545 32.600 0.079 0.000 1.170 97 M HN 0.642 nan 8.290 nan 0.000 0.572 98 N N 0.000 118.719 118.700 0.032 0.000 1.763 98 N HA 0.000 4.596 4.740 -0.240 0.000 0.220 98 N CA 0.000 53.063 53.050 0.022 0.000 0.885 98 N CB 0.000 38.500 38.487 0.021 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667