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 2bl0_1_A DATA FIRST_RESID 778 DATA SEQUENCE RRIGEIVKVV QAAARGWVER KHFRQAREKS VSARIIQDNI RAYLEFKNWA DATA SEQUENCE WWKLFAKARP LLV 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 778 R HA 0.000 nan 4.340 nan 0.000 0.208 778 R C 0.000 176.299 176.300 -0.002 0.000 0.893 778 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 778 R CB 0.000 nan 30.300 nan 0.000 0.687 779 R N 0.719 121.218 120.500 -0.003 0.000 2.148 779 R HA 0.185 4.523 4.340 -0.004 0.000 0.223 779 R C 2.135 178.433 176.300 -0.004 0.000 1.088 779 R CA 1.671 57.769 56.100 -0.003 0.000 0.985 779 R CB -0.130 30.168 30.300 -0.003 0.000 0.880 779 R HN 0.597 nan 8.270 nan 0.000 0.451 780 I N -0.274 120.294 120.570 -0.004 0.000 2.252 780 I HA -0.108 4.060 4.170 -0.004 0.000 0.245 780 I C 2.287 178.401 176.117 -0.004 0.000 1.102 780 I CA 1.631 62.928 61.300 -0.005 0.000 1.385 780 I CB -1.648 36.349 38.000 -0.005 0.000 1.064 780 I HN 0.323 nan 8.210 nan 0.000 0.414 781 G N 0.978 109.776 108.800 -0.003 0.000 2.469 781 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.220 781 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.220 781 G C 1.493 176.391 174.900 -0.003 0.000 1.136 781 G CA 0.719 45.817 45.100 -0.003 0.000 0.759 781 G HN 0.350 nan 8.290 nan 0.000 0.562 782 E N 0.639 120.837 120.200 -0.003 0.000 2.076 782 E HA -0.072 4.276 4.350 -0.004 0.000 0.190 782 E C 2.660 179.258 176.600 -0.004 0.000 0.979 782 E CA 0.923 57.321 56.400 -0.003 0.000 0.807 782 E CB -0.616 29.083 29.700 -0.002 0.000 0.761 782 E HN 0.735 nan 8.360 nan 0.000 0.454 783 I N -0.521 120.046 120.570 -0.005 0.000 2.546 783 I HA -0.115 4.052 4.170 -0.004 0.000 0.255 783 I C 2.079 178.192 176.117 -0.007 0.000 1.163 783 I CA 1.047 62.343 61.300 -0.006 0.000 1.457 783 I CB -0.346 37.650 38.000 -0.006 0.000 1.092 783 I HN -0.040 nan 8.210 nan 0.000 0.434 784 V N -1.184 118.726 119.914 -0.007 0.000 3.306 784 V HA 0.019 4.137 4.120 -0.004 0.000 0.264 784 V C 2.310 178.400 176.094 -0.006 0.000 1.149 784 V CA 0.816 63.111 62.300 -0.008 0.000 1.143 784 V CB -0.983 30.834 31.823 -0.009 0.000 0.767 784 V HN 0.333 nan 8.190 nan 0.000 0.476 785 K N 0.563 120.961 120.400 -0.004 0.000 2.113 785 K HA -0.120 4.198 4.320 -0.004 0.000 0.208 785 K C 2.195 178.795 176.600 -0.002 0.000 1.047 785 K CA 1.705 57.991 56.287 -0.002 0.000 0.928 785 K CB -0.478 32.022 32.500 -0.001 0.000 0.716 785 K HN 0.453 nan 8.250 nan 0.000 0.446 786 V N 0.751 120.663 119.914 -0.003 0.000 2.427 786 V HA -0.190 3.928 4.120 -0.004 0.000 0.248 786 V C 1.931 178.023 176.094 -0.004 0.000 1.051 786 V CA 1.485 63.783 62.300 -0.002 0.000 1.048 786 V CB 0.021 31.842 31.823 -0.004 0.000 0.666 786 V HN 0.089 nan 8.190 nan 0.000 0.456 787 V N 0.048 119.957 119.914 -0.009 0.000 2.343 787 V HA -0.309 3.809 4.120 -0.004 0.000 0.247 787 V C 2.486 178.574 176.094 -0.010 0.000 1.051 787 V CA 2.455 64.746 62.300 -0.015 0.000 1.036 787 V CB -0.897 30.913 31.823 -0.023 0.000 0.654 787 V HN 0.601 nan 8.190 nan 0.000 0.451 788 Q N 0.030 119.828 119.800 -0.004 0.000 2.124 788 Q HA -0.168 4.170 4.340 -0.004 0.000 0.202 788 Q C 2.418 178.425 176.000 0.012 0.000 0.977 788 Q CA 1.818 57.623 55.803 0.003 0.000 0.850 788 Q CB -0.445 28.296 28.738 0.004 0.000 0.901 788 Q HN 0.681 nan 8.270 nan 0.000 0.429 789 A N 0.927 123.753 122.820 0.010 0.000 1.898 789 A HA -0.077 4.241 4.320 -0.004 0.000 0.216 789 A C 2.250 179.848 177.584 0.023 0.000 1.181 789 A CA 1.538 53.583 52.037 0.014 0.000 0.620 789 A CB -0.684 18.321 19.000 0.008 0.000 0.819 789 A HN 0.390 nan 8.150 nan 0.000 0.442 790 A N -0.449 122.384 122.820 0.022 0.000 2.014 790 A HA 0.321 4.639 4.320 -0.004 0.000 0.218 790 A C 2.404 180.028 177.584 0.066 0.000 1.163 790 A CA 1.596 53.655 52.037 0.037 0.000 0.652 790 A CB -0.743 18.268 19.000 0.019 0.000 0.808 790 A HN 0.900 nan 8.150 nan 0.000 0.449 791 A N 0.133 122.979 122.820 0.044 0.000 1.873 791 A HA -0.124 4.194 4.320 -0.004 0.000 0.215 791 A C 2.222 179.883 177.584 0.128 0.000 1.186 791 A CA 1.382 53.458 52.037 0.065 0.000 0.616 791 A CB -0.463 18.545 19.000 0.014 0.000 0.823 791 A HN 0.506 nan 8.150 nan 0.000 0.442 792 R N -0.792 119.753 120.500 0.075 0.000 2.091 792 R HA -0.134 4.204 4.340 -0.004 0.000 0.238 792 R C 2.377 178.710 176.300 0.055 0.000 1.136 792 R CA 1.202 57.336 56.100 0.057 0.000 0.959 792 R CB -0.696 29.623 30.300 0.031 0.000 0.856 792 R HN 0.551 nan 8.270 nan 0.000 0.437 793 G N 0.261 109.102 108.800 0.068 0.000 2.459 793 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.217 793 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.217 793 G C 1.152 176.104 174.900 0.086 0.000 1.183 793 G CA 0.743 45.877 45.100 0.057 0.000 0.776 793 G HN 0.497 nan 8.290 nan 0.000 0.552 794 W N 1.003 122.276 121.300 -0.046 0.000 2.338 794 W HA -0.120 4.538 4.660 -0.003 0.000 0.304 794 W C 2.532 178.999 176.519 -0.087 0.000 1.212 794 W CA 1.940 59.257 57.345 -0.046 0.000 1.264 794 W CB -0.290 29.149 29.460 -0.035 0.000 1.142 794 W HN 0.048 nan 8.180 nan 0.000 0.512 795 V N 1.083 121.044 119.914 0.080 0.000 2.295 795 V HA -0.297 3.820 4.120 -0.004 0.000 0.246 795 V C 2.394 178.166 176.094 -0.537 0.000 1.049 795 V CA 2.293 64.432 62.300 -0.269 0.000 1.024 795 V CB -0.893 30.865 31.823 -0.108 0.000 0.648 795 V HN 0.138 nan 8.190 nan 0.000 0.447 796 E N 0.077 120.115 120.200 -0.269 0.000 2.106 796 E HA -0.152 4.196 4.350 -0.004 0.000 0.192 796 E C 2.396 178.941 176.600 -0.091 0.000 0.984 796 E CA 0.906 57.209 56.400 -0.162 0.000 0.806 796 E CB -0.278 29.383 29.700 -0.064 0.000 0.750 796 E HN 0.560 nan 8.360 nan 0.000 0.458 797 R N 0.807 121.226 120.500 -0.135 0.000 2.092 797 R HA -0.078 4.260 4.340 -0.004 0.000 0.231 797 R C 2.419 178.646 176.300 -0.122 0.000 1.119 797 R CA 1.179 57.234 56.100 -0.074 0.000 0.970 797 R CB -0.171 30.069 30.300 -0.100 0.000 0.864 797 R HN 0.057 nan 8.270 nan 0.000 0.440 798 K N 0.411 120.593 120.400 -0.364 0.000 2.002 798 K HA -0.184 4.134 4.320 -0.004 0.000 0.209 798 K C 1.779 178.327 176.600 -0.086 0.000 1.048 798 K CA 1.653 57.715 56.287 -0.375 0.000 0.930 798 K CB -0.114 31.957 32.500 -0.714 0.000 0.714 798 K HN 0.393 nan 8.250 nan 0.000 0.438 799 H N -1.526 117.472 119.070 -0.119 0.000 2.353 799 H HA -0.137 4.417 4.556 -0.004 0.000 0.300 799 H C 1.979 177.309 175.328 0.003 0.000 1.090 799 H CA 1.191 57.211 56.048 -0.045 0.000 1.327 799 H CB -0.029 29.729 29.762 -0.007 0.000 1.383 799 H HN 0.225 nan 8.280 nan 0.000 0.508 800 F N 1.830 121.799 119.950 0.031 0.000 2.186 800 F HA -0.118 4.407 4.527 -0.003 0.000 0.299 800 F C 2.660 178.446 175.800 -0.023 0.000 1.090 800 F CA 1.115 59.113 58.000 -0.003 0.000 1.307 800 F CB -0.180 38.807 39.000 -0.021 0.000 1.019 800 F HN -0.128 nan 8.300 nan 0.000 0.489 801 R N -0.014 120.439 120.500 -0.079 0.000 2.083 801 R HA -0.203 4.135 4.340 -0.004 0.000 0.237 801 R C 2.223 178.402 176.300 -0.201 0.000 1.137 801 R CA 1.820 57.821 56.100 -0.166 0.000 0.951 801 R CB -0.311 29.939 30.300 -0.083 0.000 0.851 801 R HN 0.254 nan 8.270 nan 0.000 0.434 802 Q N 0.170 119.890 119.800 -0.132 0.000 2.061 802 Q HA -0.127 4.211 4.340 -0.004 0.000 0.204 802 Q C 2.125 178.033 176.000 -0.155 0.000 0.984 802 Q CA 1.969 57.703 55.803 -0.114 0.000 0.846 802 Q CB -0.559 28.137 28.738 -0.070 0.000 0.902 802 Q HN 0.490 nan 8.270 nan 0.000 0.421 803 A N 0.963 123.672 122.820 -0.185 0.000 1.902 803 A HA -0.189 4.128 4.320 -0.004 0.000 0.217 803 A C 2.202 179.618 177.584 -0.281 0.000 1.181 803 A CA 1.608 53.532 52.037 -0.189 0.000 0.623 803 A CB -0.489 18.435 19.000 -0.127 0.000 0.818 803 A HN 0.283 nan 8.150 nan 0.000 0.443 804 R N -0.249 119.944 120.500 -0.511 0.000 2.075 804 R HA -0.130 4.208 4.340 -0.004 0.000 0.232 804 R C 2.015 178.162 176.300 -0.255 0.000 1.126 804 R CA 1.627 57.431 56.100 -0.493 0.000 0.963 804 R CB -0.244 29.595 30.300 -0.768 0.000 0.858 804 R HN 0.678 nan 8.270 nan 0.000 0.435 805 E N 0.252 120.325 120.200 -0.213 0.000 2.077 805 E HA -0.234 4.113 4.350 -0.004 0.000 0.193 805 E C 1.949 178.489 176.600 -0.100 0.000 0.989 805 E CA 1.377 57.700 56.400 -0.128 0.000 0.800 805 E CB 0.010 29.648 29.700 -0.103 0.000 0.746 805 E HN 0.243 nan 8.360 nan 0.000 0.452 806 K N 0.398 120.736 120.400 -0.105 0.000 2.057 806 K HA -0.118 4.200 4.320 -0.004 0.000 0.207 806 K C 2.276 178.834 176.600 -0.070 0.000 1.049 806 K CA 1.460 57.701 56.287 -0.077 0.000 0.931 806 K CB 0.020 32.476 32.500 -0.074 0.000 0.714 806 K HN -0.072 nan 8.250 nan 0.000 0.440 807 S N 0.092 115.741 115.700 -0.087 0.000 2.387 807 S HA -0.077 4.391 4.470 -0.004 0.000 0.226 807 S C 1.840 176.409 174.600 -0.052 0.000 1.026 807 S CA 0.985 59.146 58.200 -0.064 0.000 0.972 807 S CB 0.024 63.184 63.200 -0.067 0.000 0.814 807 S HN 0.123 nan 8.310 nan 0.000 0.477 808 V N 1.280 121.156 119.914 -0.064 0.000 2.358 808 V HA -0.121 3.997 4.120 -0.004 0.000 0.246 808 V C 2.383 178.457 176.094 -0.033 0.000 1.047 808 V CA 1.754 64.027 62.300 -0.045 0.000 1.035 808 V CB -0.719 31.074 31.823 -0.051 0.000 0.658 808 V HN 0.410 nan 8.190 nan 0.000 0.452 809 S N 0.091 115.768 115.700 -0.038 0.000 2.368 809 S HA -0.134 4.333 4.470 -0.004 0.000 0.224 809 S C 2.222 176.808 174.600 -0.024 0.000 1.029 809 S CA 1.339 59.522 58.200 -0.028 0.000 0.988 809 S CB -0.448 62.733 63.200 -0.031 0.000 0.838 809 S HN 0.643 nan 8.310 nan 0.000 0.462 810 A N 1.814 124.617 122.820 -0.028 0.000 1.902 810 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 810 A C 2.058 179.630 177.584 -0.020 0.000 1.181 810 A CA 1.947 53.970 52.037 -0.024 0.000 0.623 810 A CB -0.558 18.426 19.000 -0.027 0.000 0.818 810 A HN 0.371 nan 8.150 nan 0.000 0.443 811 R N 0.077 120.565 120.500 -0.020 0.000 2.081 811 R HA -0.052 4.286 4.340 -0.004 0.000 0.235 811 R C 1.799 178.093 176.300 -0.010 0.000 1.131 811 R CA 1.835 57.926 56.100 -0.015 0.000 0.960 811 R CB -0.708 29.584 30.300 -0.014 0.000 0.856 811 R HN 0.560 nan 8.270 nan 0.000 0.436 812 I N -0.063 120.502 120.570 -0.008 0.000 2.208 812 I HA -0.298 3.870 4.170 -0.004 0.000 0.245 812 I C 2.073 178.189 176.117 -0.001 0.000 1.097 812 I CA 1.439 62.739 61.300 -0.001 0.000 1.363 812 I CB -0.235 37.766 38.000 0.001 0.000 1.051 812 I HN 0.186 nan 8.210 nan 0.000 0.413 813 I N 0.131 120.696 120.570 -0.008 0.000 2.202 813 I HA -0.309 3.859 4.170 -0.004 0.000 0.242 813 I C 2.601 178.709 176.117 -0.014 0.000 1.091 813 I CA 1.437 62.731 61.300 -0.010 0.000 1.368 813 I CB -0.418 37.574 38.000 -0.014 0.000 1.058 813 I HN 0.260 nan 8.210 nan 0.000 0.410 814 Q N 0.534 120.324 119.800 -0.016 0.000 2.061 814 Q HA -0.244 4.094 4.340 -0.004 0.000 0.204 814 Q C 1.854 177.840 176.000 -0.024 0.000 0.984 814 Q CA 1.828 57.618 55.803 -0.021 0.000 0.846 814 Q CB -0.157 28.569 28.738 -0.021 0.000 0.902 814 Q HN 0.454 nan 8.270 nan 0.000 0.421 815 D N -0.001 120.389 120.400 -0.016 0.000 2.117 815 D HA -0.114 4.524 4.640 -0.004 0.000 0.197 815 D C 1.555 177.846 176.300 -0.014 0.000 0.987 815 D CA 0.803 54.795 54.000 -0.014 0.000 0.829 815 D CB -0.286 40.514 40.800 -0.000 0.000 0.961 815 D HN 0.208 nan 8.370 nan 0.000 0.460 816 N N 0.445 119.143 118.700 -0.003 0.000 2.142 816 N HA -0.052 4.686 4.740 -0.004 0.000 0.186 816 N C 2.135 177.626 175.510 -0.031 0.000 1.023 816 N CA 0.433 53.485 53.050 0.003 0.000 0.852 816 N CB 0.000 38.498 38.487 0.018 0.000 0.998 816 N HN 0.246 nan 8.380 nan 0.000 0.424 817 I N 1.035 121.586 120.570 -0.032 0.000 2.142 817 I HA -0.252 3.916 4.170 -0.004 0.000 0.240 817 I C 2.681 178.753 176.117 -0.075 0.000 1.078 817 I CA 0.980 62.263 61.300 -0.029 0.000 1.343 817 I CB -0.171 37.815 38.000 -0.022 0.000 1.046 817 I HN 0.063 nan 8.210 nan 0.000 0.405 818 R N 1.056 121.504 120.500 -0.087 0.000 2.091 818 R HA -0.184 4.154 4.340 -0.004 0.000 0.238 818 R C 2.310 178.488 176.300 -0.204 0.000 1.136 818 R CA 1.670 57.698 56.100 -0.120 0.000 0.959 818 R CB -0.278 29.972 30.300 -0.083 0.000 0.856 818 R HN 0.381 nan 8.270 nan 0.000 0.437 819 A N -0.123 122.573 122.820 -0.207 0.000 1.855 819 A HA -0.215 4.103 4.320 -0.004 0.000 0.215 819 A C 2.049 179.061 177.584 -0.952 0.000 1.191 819 A CA 1.406 53.254 52.037 -0.315 0.000 0.613 819 A CB -1.041 17.919 19.000 -0.066 0.000 0.829 819 A HN 0.606 nan 8.150 nan 0.000 0.442 820 Y N 0.762 120.426 120.300 -1.060 0.000 2.128 820 Y HA -0.199 4.348 4.550 -0.004 0.000 0.284 820 Y C 1.902 177.255 175.900 -0.913 0.000 1.154 820 Y CA 1.940 59.199 58.100 -1.403 0.000 1.149 820 Y CB -0.427 37.640 38.460 -0.656 0.000 0.976 820 Y HN 0.210 nan 8.280 nan 0.000 0.505 821 L N -0.111 120.696 121.223 -0.692 0.000 2.191 821 L HA -0.181 4.157 4.340 -0.004 0.000 0.212 821 L C 2.205 178.777 176.870 -0.496 0.000 1.103 821 L CA 1.561 56.069 54.840 -0.554 0.000 0.769 821 L CB -0.464 41.445 42.059 -0.251 0.000 0.908 821 L HN 0.285 nan 8.230 nan 0.000 0.438 822 E N -0.178 119.727 120.200 -0.492 0.000 2.158 822 E HA -0.138 4.210 4.350 -0.004 0.000 0.191 822 E C 1.412 177.851 176.600 -0.268 0.000 0.982 822 E CA 0.992 57.196 56.400 -0.327 0.000 0.823 822 E CB 0.138 29.689 29.700 -0.249 0.000 0.766 822 E HN 0.608 nan 8.360 nan 0.000 0.468 823 F N -0.018 119.740 119.950 -0.320 0.000 2.682 823 F HA 0.336 4.862 4.527 -0.003 0.000 0.308 823 F C 1.404 177.088 175.800 -0.193 0.000 1.093 823 F CA -0.625 57.257 58.000 -0.196 0.000 1.244 823 F CB -0.224 38.719 39.000 -0.095 0.000 1.052 823 F HN -0.210 nan 8.300 nan 0.000 0.573 824 K N 0.849 121.033 120.400 -0.361 0.000 2.280 824 K HA -0.115 4.203 4.320 -0.004 0.000 0.202 824 K C 0.271 177.027 176.600 0.260 0.000 1.047 824 K CA 2.074 58.196 56.287 -0.276 0.000 0.942 824 K CB -0.686 31.315 32.500 -0.832 0.000 0.739 824 K HN 0.421 nan 8.250 nan 0.000 0.457 825 N N -0.644 118.187 118.700 0.219 0.000 2.204 825 N HA 0.043 4.781 4.740 -0.004 0.000 0.219 825 N C -1.154 174.576 175.510 0.366 0.000 1.151 825 N CA -0.639 52.567 53.050 0.259 0.000 0.867 825 N CB 0.248 38.817 38.487 0.136 0.000 1.043 825 N HN 0.198 nan 8.380 nan 0.000 0.516 826 W N 1.717 123.171 121.300 0.256 0.000 2.304 826 W HA 0.406 5.065 4.660 -0.002 0.000 0.313 826 W C 1.066 177.740 176.519 0.259 0.000 1.323 826 W CA -1.170 56.327 57.345 0.253 0.000 1.223 826 W CB 0.367 30.015 29.460 0.314 0.000 1.237 826 W HN 0.049 nan 8.180 nan 0.000 0.535 827 A N 5.353 128.173 122.820 -0.000 0.000 1.940 827 A HA -0.198 4.120 4.320 -0.004 0.000 0.219 827 A C 1.693 178.985 177.584 -0.488 0.000 1.176 827 A CA 1.480 53.367 52.037 -0.252 0.000 0.631 827 A CB -1.031 17.768 19.000 -0.335 0.000 0.814 827 A HN 0.855 nan 8.150 nan 0.000 0.446 828 W N -1.013 119.714 121.300 -0.955 0.000 2.388 828 W HA -0.106 4.553 4.660 -0.003 0.000 0.294 828 W C 2.265 178.441 176.519 -0.571 0.000 1.212 828 W CA 0.668 57.425 57.345 -0.980 0.000 1.271 828 W CB -0.299 28.143 29.460 -1.697 0.000 1.126 828 W HN 0.617 nan 8.180 nan 0.000 0.535 829 W N 1.998 123.102 121.300 -0.326 0.000 2.355 829 W HA -0.236 4.423 4.660 -0.002 0.000 0.309 829 W C 1.501 178.087 176.519 0.113 0.000 1.206 829 W CA 1.614 58.990 57.345 0.052 0.000 1.284 829 W CB -0.402 29.231 29.460 0.288 0.000 1.145 829 W HN -0.106 nan 8.180 nan 0.000 0.502 830 K N 0.244 120.535 120.400 -0.181 0.000 2.057 830 K HA -0.234 4.084 4.320 -0.004 0.000 0.207 830 K C 2.044 178.453 176.600 -0.319 0.000 1.049 830 K CA 1.677 57.771 56.287 -0.322 0.000 0.931 830 K CB -0.681 31.761 32.500 -0.096 0.000 0.714 830 K HN 0.126 nan 8.250 nan 0.000 0.440 831 L N 0.575 121.663 121.223 -0.225 0.000 2.027 831 L HA -0.124 4.214 4.340 -0.004 0.000 0.206 831 L C 2.073 178.865 176.870 -0.129 0.000 1.074 831 L CA 1.483 56.221 54.840 -0.170 0.000 0.745 831 L CB -0.551 41.410 42.059 -0.163 0.000 0.898 831 L HN 0.077 nan 8.230 nan 0.000 0.433 832 F N 0.383 120.198 119.950 -0.226 0.000 2.171 832 F HA -0.153 4.372 4.527 -0.004 0.000 0.300 832 F C 2.245 177.853 175.800 -0.320 0.000 1.090 832 F CA 1.451 59.335 58.000 -0.194 0.000 1.293 832 F CB -0.606 38.332 39.000 -0.104 0.000 1.013 832 F HN 0.147 nan 8.300 nan 0.000 0.486 833 A N 0.282 122.706 122.820 -0.660 0.000 1.930 833 A HA -0.143 4.175 4.320 -0.004 0.000 0.217 833 A C 2.292 179.586 177.584 -0.484 0.000 1.175 833 A CA 1.373 52.938 52.037 -0.786 0.000 0.627 833 A CB -0.550 17.761 19.000 -1.148 0.000 0.815 833 A HN 0.309 nan 8.150 nan 0.000 0.443 834 K N -0.321 119.854 120.400 -0.376 0.000 2.097 834 K HA -0.005 4.313 4.320 -0.004 0.000 0.205 834 K C 2.167 178.625 176.600 -0.237 0.000 1.050 834 K CA 1.178 57.315 56.287 -0.250 0.000 0.938 834 K CB -0.369 32.018 32.500 -0.189 0.000 0.718 834 K HN 0.447 nan 8.250 nan 0.000 0.442 835 A N 1.128 123.781 122.820 -0.278 0.000 2.016 835 A HA -0.078 4.240 4.320 -0.004 0.000 0.217 835 A C 2.124 179.527 177.584 -0.302 0.000 1.162 835 A CA 0.634 52.526 52.037 -0.240 0.000 0.662 835 A CB -0.277 18.611 19.000 -0.186 0.000 0.812 835 A HN 0.167 nan 8.150 nan 0.000 0.450 836 R N -0.112 120.110 120.500 -0.464 0.000 2.103 836 R HA -0.136 4.202 4.340 -0.004 0.000 0.242 836 R C -0.903 175.260 176.300 -0.229 0.000 1.142 836 R CA 1.945 57.773 56.100 -0.453 0.000 0.960 836 R CB -1.216 28.771 30.300 -0.520 0.000 0.858 836 R HN 0.362 nan 8.270 nan 0.000 0.439 837 P HA -0.104 nan 4.420 nan 0.000 0.225 837 P C 0.544 177.791 177.300 -0.089 0.000 1.148 837 P CA 0.902 63.936 63.100 -0.110 0.000 0.779 837 P CB 0.112 31.754 31.700 -0.097 0.000 0.780 838 L N -2.114 119.048 121.223 -0.102 0.000 2.558 838 L HA 0.079 4.416 4.340 -0.004 0.000 0.225 838 L C 0.957 177.791 176.870 -0.060 0.000 1.128 838 L CA 0.642 55.438 54.840 -0.073 0.000 0.868 838 L CB -0.824 41.191 42.059 -0.073 0.000 1.006 838 L HN -0.060 nan 8.230 nan 0.000 0.454 839 L N -1.231 119.950 121.223 -0.071 0.000 2.357 839 L HA 0.351 4.689 4.340 -0.004 0.000 0.273 839 L C 0.370 177.225 176.870 -0.025 0.000 1.080 839 L CA -0.738 54.075 54.840 -0.044 0.000 0.803 839 L CB 1.214 43.242 42.059 -0.052 0.000 1.174 839 L HN -0.297 nan 8.230 nan 0.000 0.443 840 V N 0.000 119.909 119.914 -0.009 0.000 2.409 840 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 840 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 840 V CB 0.000 31.824 31.823 0.002 0.000 1.184 840 V HN 0.000 nan 8.190 nan 0.000 0.556