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 1scm_1_A DATA FIRST_RESID 777 DATA SEQUENCE RLSKIISMFQ AHIRGYLIRK AYKKLQDQRI GLSVIQRNIR KWLVLRNWQW DATA SEQUENCE WKLYSKVKPL 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 777 R HA 0.000 nan 4.340 nan 0.000 0.208 777 R C 0.000 176.304 176.300 0.007 0.000 0.893 777 R CA 0.000 56.104 56.100 0.006 0.000 0.921 777 R CB 0.000 30.302 30.300 0.003 0.000 0.687 778 L N 1.346 122.570 121.223 0.002 0.000 1.989 778 L HA -0.047 4.293 4.340 0.000 0.000 0.211 778 L C 1.642 178.516 176.870 0.008 0.000 1.071 778 L CA 2.457 57.297 54.840 -0.001 0.000 0.749 778 L CB -0.332 41.722 42.059 -0.007 0.000 0.890 778 L HN 0.126 nan 8.230 nan 0.000 0.431 779 S N -0.438 115.269 115.700 0.011 0.000 2.419 779 S HA -0.185 4.286 4.470 0.000 0.000 0.233 779 S C 1.956 176.573 174.600 0.029 0.000 1.016 779 S CA 1.164 59.376 58.200 0.020 0.000 0.974 779 S CB -0.364 62.846 63.200 0.017 0.000 0.786 779 S HN 0.374 nan 8.310 nan 0.000 0.492 780 K N 0.917 121.332 120.400 0.026 0.000 2.148 780 K HA -0.018 4.303 4.320 0.000 0.000 0.204 780 K C 1.764 178.392 176.600 0.045 0.000 1.050 780 K CA 0.843 57.149 56.287 0.032 0.000 0.942 780 K CB -0.138 32.377 32.500 0.025 0.000 0.724 780 K HN 0.287 nan 8.250 nan 0.000 0.446 781 I N 1.713 122.308 120.570 0.041 0.000 2.233 781 I HA -0.235 3.935 4.170 0.000 0.000 0.243 781 I C 2.367 178.537 176.117 0.089 0.000 1.093 781 I CA 0.811 62.143 61.300 0.054 0.000 1.380 781 I CB -0.948 37.065 38.000 0.022 0.000 1.067 781 I HN 0.090 nan 8.210 nan 0.000 0.413 782 I N 0.946 121.559 120.570 0.072 0.000 2.248 782 I HA -0.281 3.889 4.170 0.000 0.000 0.248 782 I C 2.476 178.681 176.117 0.147 0.000 1.107 782 I CA 1.358 62.724 61.300 0.111 0.000 1.373 782 I CB -0.865 37.175 38.000 0.065 0.000 1.055 782 I HN 0.208 nan 8.210 nan 0.000 0.418 783 S N 0.494 116.255 115.700 0.102 0.000 2.402 783 S HA -0.085 4.385 4.470 0.000 0.000 0.229 783 S C 1.952 176.612 174.600 0.101 0.000 1.021 783 S CA 1.150 59.401 58.200 0.086 0.000 0.974 783 S CB -0.137 63.097 63.200 0.056 0.000 0.800 783 S HN 0.413 nan 8.310 nan 0.000 0.484 784 M N -0.273 119.407 119.600 0.133 0.000 2.349 784 M HA 0.068 4.548 4.480 0.000 0.000 0.266 784 M C 1.797 178.249 176.300 0.254 0.000 1.076 784 M CA 1.002 56.401 55.300 0.165 0.000 1.126 784 M CB -0.285 32.417 32.600 0.170 0.000 1.392 784 M HN 0.253 nan 8.290 nan 0.000 0.440 785 F N 1.553 121.561 119.950 0.095 0.000 2.128 785 F HA -0.160 4.367 4.527 0.000 0.000 0.295 785 F C 2.353 178.212 175.800 0.098 0.000 1.100 785 F CA 1.694 59.745 58.000 0.085 0.000 1.260 785 F CB -0.363 38.651 39.000 0.024 0.000 1.009 785 F HN 0.088 nan 8.300 nan 0.000 0.476 786 Q N -0.232 119.611 119.800 0.071 0.000 2.181 786 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 786 Q C 2.317 178.291 176.000 -0.043 0.000 0.980 786 Q CA 1.411 57.205 55.803 -0.015 0.000 0.862 786 Q CB -0.434 28.332 28.738 0.047 0.000 0.905 786 Q HN 0.510 nan 8.270 nan 0.000 0.429 787 A N -0.209 122.609 122.820 -0.003 0.000 1.968 787 A HA -0.169 4.151 4.320 0.000 0.000 0.217 787 A C 1.390 178.911 177.584 -0.106 0.000 1.169 787 A CA 1.270 53.286 52.037 -0.035 0.000 0.638 787 A CB -0.410 18.584 19.000 -0.010 0.000 0.812 787 A HN 0.328 nan 8.150 nan 0.000 0.446 788 H N -0.429 118.571 119.070 -0.117 0.000 2.333 788 H HA 0.077 4.634 4.556 0.000 0.000 0.302 788 H C 1.927 177.179 175.328 -0.126 0.000 1.075 788 H CA 1.821 57.797 56.048 -0.121 0.000 1.348 788 H CB -0.070 29.587 29.762 -0.176 0.000 1.393 788 H HN 0.403 nan 8.280 nan 0.000 0.509 789 I N 0.279 120.760 120.570 -0.148 0.000 2.142 789 I HA -0.303 3.867 4.170 0.000 0.000 0.240 789 I C 2.274 178.354 176.117 -0.062 0.000 1.078 789 I CA 1.400 62.590 61.300 -0.182 0.000 1.343 789 I CB -0.253 37.566 38.000 -0.301 0.000 1.046 789 I HN 0.249 nan 8.210 nan 0.000 0.405 790 R N 0.470 120.934 120.500 -0.060 0.000 2.105 790 R HA -0.135 4.205 4.340 0.000 0.000 0.239 790 R C 2.364 178.658 176.300 -0.010 0.000 1.135 790 R CA 1.473 57.555 56.100 -0.030 0.000 0.967 790 R CB -0.663 29.616 30.300 -0.035 0.000 0.861 790 R HN 0.466 nan 8.270 nan 0.000 0.442 791 G N -0.189 108.592 108.800 -0.032 0.000 2.408 791 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 791 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 791 G C 1.154 176.065 174.900 0.019 0.000 1.150 791 G CA 0.314 45.388 45.100 -0.045 0.000 0.776 791 G HN 0.281 nan 8.290 nan 0.000 0.542 792 Y N 1.403 121.657 120.300 -0.075 0.000 2.114 792 Y HA -0.031 4.519 4.550 0.000 0.000 0.284 792 Y C 2.551 178.431 175.900 -0.033 0.000 1.143 792 Y CA 1.243 59.315 58.100 -0.047 0.000 1.135 792 Y CB -0.308 38.125 38.460 -0.045 0.000 0.980 792 Y HN 0.097 nan 8.280 nan 0.000 0.499 793 L N -0.436 120.940 121.223 0.255 0.000 2.362 793 L HA -0.182 4.158 4.340 0.000 0.000 0.219 793 L C 1.944 178.873 176.870 0.099 0.000 1.134 793 L CA 0.393 55.337 54.840 0.172 0.000 0.807 793 L CB -0.457 41.650 42.059 0.079 0.000 0.927 793 L HN 0.284 nan 8.230 nan 0.000 0.447 794 I N -0.195 120.411 120.570 0.061 0.000 2.480 794 I HA -0.103 4.067 4.170 0.000 0.000 0.251 794 I C 2.525 178.668 176.117 0.043 0.000 1.124 794 I CA 1.087 62.411 61.300 0.040 0.000 1.444 794 I CB -0.724 37.278 38.000 0.003 0.000 1.098 794 I HN 0.266 nan 8.210 nan 0.000 0.428 795 R N 0.707 121.204 120.500 -0.006 0.000 2.148 795 R HA -0.146 4.194 4.340 0.000 0.000 0.223 795 R C 2.118 178.448 176.300 0.050 0.000 1.088 795 R CA 0.722 56.804 56.100 -0.030 0.000 0.985 795 R CB -0.079 30.149 30.300 -0.119 0.000 0.880 795 R HN 0.131 nan 8.270 nan 0.000 0.451 796 K N 1.570 121.994 120.400 0.041 0.000 1.973 796 K HA -0.019 4.301 4.320 0.000 0.000 0.210 796 K C 1.862 178.513 176.600 0.085 0.000 1.045 796 K CA 1.785 58.108 56.287 0.059 0.000 0.937 796 K CB -0.531 32.032 32.500 0.106 0.000 0.721 796 K HN 0.058 nan 8.250 nan 0.000 0.438 797 A N -0.354 122.519 122.820 0.089 0.000 2.131 797 A HA -0.159 4.162 4.320 0.000 0.000 0.220 797 A C 2.096 179.739 177.584 0.098 0.000 1.158 797 A CA 1.489 53.572 52.037 0.077 0.000 0.665 797 A CB -0.950 18.090 19.000 0.067 0.000 0.795 797 A HN 0.556 nan 8.150 nan 0.000 0.460 798 Y N 1.153 121.447 120.300 -0.010 0.000 2.128 798 Y HA -0.251 4.300 4.550 0.000 0.000 0.284 798 Y C 2.119 178.010 175.900 -0.014 0.000 1.154 798 Y CA 2.294 60.385 58.100 -0.015 0.000 1.149 798 Y CB -0.339 38.108 38.460 -0.023 0.000 0.976 798 Y HN 0.368 nan 8.280 nan 0.000 0.505 799 K N -0.189 120.236 120.400 0.042 0.000 2.063 799 K HA -0.220 4.100 4.320 0.000 0.000 0.208 799 K C 1.997 178.542 176.600 -0.092 0.000 1.048 799 K CA 1.920 58.175 56.287 -0.053 0.000 0.928 799 K CB -0.221 32.291 32.500 0.020 0.000 0.713 799 K HN 0.051 nan 8.250 nan 0.000 0.442 800 K N 0.451 120.823 120.400 -0.046 0.000 2.426 800 K HA 0.057 4.377 4.320 0.000 0.000 0.193 800 K C 1.234 177.800 176.600 -0.058 0.000 1.028 800 K CA 0.321 56.582 56.287 -0.043 0.000 1.047 800 K CB 0.280 32.773 32.500 -0.012 0.000 0.821 800 K HN -0.055 nan 8.250 nan 0.000 0.513 801 L N 0.435 121.608 121.223 -0.083 0.000 2.477 801 L HA 0.193 4.533 4.340 0.000 0.000 0.220 801 L C 2.003 178.790 176.870 -0.138 0.000 1.106 801 L CA 1.132 55.921 54.840 -0.085 0.000 0.851 801 L CB -0.122 41.905 42.059 -0.054 0.000 0.994 801 L HN 0.234 nan 8.230 nan 0.000 0.462 802 Q N -0.759 118.908 119.800 -0.220 0.000 2.137 802 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 802 Q C 1.452 177.364 176.000 -0.147 0.000 0.960 802 Q CA 1.455 57.106 55.803 -0.254 0.000 0.847 802 Q CB 0.292 28.799 28.738 -0.384 0.000 0.915 802 Q HN 0.435 nan 8.270 nan 0.000 0.448 803 D N -0.319 120.012 120.400 -0.114 0.000 2.197 803 D HA -0.098 4.542 4.640 0.000 0.000 0.212 803 D C 1.673 177.936 176.300 -0.061 0.000 0.963 803 D CA 0.733 54.687 54.000 -0.077 0.000 0.864 803 D CB -0.126 40.636 40.800 -0.062 0.000 1.009 803 D HN 0.353 nan 8.370 nan 0.000 0.479 804 Q N 0.661 120.427 119.800 -0.057 0.000 2.297 804 Q HA -0.151 4.190 4.340 0.000 0.000 0.208 804 Q C 2.155 178.130 176.000 -0.041 0.000 0.981 804 Q CA 0.782 56.560 55.803 -0.042 0.000 0.876 804 Q CB -0.046 28.671 28.738 -0.036 0.000 0.921 804 Q HN 0.185 nan 8.270 nan 0.000 0.446 805 R N 0.851 121.320 120.500 -0.052 0.000 2.075 805 R HA -0.116 4.224 4.340 0.000 0.000 0.232 805 R C 1.955 178.232 176.300 -0.040 0.000 1.126 805 R CA 1.142 57.215 56.100 -0.044 0.000 0.963 805 R CB -0.070 30.198 30.300 -0.054 0.000 0.858 805 R HN 0.223 nan 8.270 nan 0.000 0.435 806 I N 0.076 120.619 120.570 -0.045 0.000 2.286 806 I HA -0.089 4.081 4.170 0.000 0.000 0.245 806 I C 2.404 178.500 176.117 -0.034 0.000 1.104 806 I CA 1.225 62.502 61.300 -0.039 0.000 1.397 806 I CB -0.442 37.532 38.000 -0.043 0.000 1.072 806 I HN 0.417 nan 8.210 nan 0.000 0.417 807 G N 0.961 109.740 108.800 -0.035 0.000 2.422 807 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 807 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 807 G C 1.625 176.508 174.900 -0.028 0.000 1.146 807 G CA 0.539 45.620 45.100 -0.032 0.000 0.769 807 G HN 0.254 nan 8.290 nan 0.000 0.547 808 L N 1.611 122.818 121.223 -0.026 0.000 2.179 808 L HA 0.087 4.427 4.340 0.000 0.000 0.208 808 L C 3.009 179.868 176.870 -0.019 0.000 1.096 808 L CA 2.162 56.989 54.840 -0.021 0.000 0.779 808 L CB -0.338 41.710 42.059 -0.018 0.000 0.922 808 L HN 0.305 nan 8.230 nan 0.000 0.443 809 S N -2.169 113.518 115.700 -0.021 0.000 2.387 809 S HA -0.097 4.373 4.470 0.000 0.000 0.226 809 S C 1.935 176.523 174.600 -0.020 0.000 1.026 809 S CA 1.073 59.262 58.200 -0.019 0.000 0.972 809 S CB -0.977 62.211 63.200 -0.021 0.000 0.814 809 S HN 0.205 nan 8.310 nan 0.000 0.477 810 V N 2.436 122.335 119.914 -0.025 0.000 2.307 810 V HA -0.114 4.007 4.120 0.000 0.000 0.245 810 V C 2.445 178.522 176.094 -0.028 0.000 1.045 810 V CA 1.751 64.034 62.300 -0.027 0.000 1.024 810 V CB -0.717 31.087 31.823 -0.031 0.000 0.651 810 V HN 0.483 nan 8.190 nan 0.000 0.449 811 I N -0.303 120.250 120.570 -0.029 0.000 2.113 811 I HA -0.405 3.765 4.170 0.000 0.000 0.242 811 I C 2.661 178.767 176.117 -0.019 0.000 1.064 811 I CA 2.049 63.330 61.300 -0.031 0.000 1.320 811 I CB -0.488 37.496 38.000 -0.028 0.000 1.028 811 I HN 0.396 nan 8.210 nan 0.000 0.406 812 Q N -0.252 119.543 119.800 -0.008 0.000 2.119 812 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 812 Q C 2.377 178.383 176.000 0.010 0.000 0.972 812 Q CA 0.873 56.679 55.803 0.006 0.000 0.847 812 Q CB -0.146 28.595 28.738 0.005 0.000 0.903 812 Q HN 0.369 nan 8.270 nan 0.000 0.433 813 R N 0.926 121.426 120.500 -0.001 0.000 2.088 813 R HA -0.134 4.206 4.340 0.000 0.000 0.232 813 R C 1.617 177.920 176.300 0.005 0.000 1.136 813 R CA 1.544 57.642 56.100 -0.002 0.000 0.926 813 R CB -0.185 30.107 30.300 -0.014 0.000 0.837 813 R HN 0.307 nan 8.270 nan 0.000 0.429 814 N N 0.720 119.417 118.700 -0.005 0.000 2.309 814 N HA -0.104 4.636 4.740 0.000 0.000 0.182 814 N C 1.864 177.394 175.510 0.034 0.000 1.018 814 N CA 0.998 54.047 53.050 -0.003 0.000 0.876 814 N CB -0.143 38.322 38.487 -0.037 0.000 0.972 814 N HN 0.357 nan 8.380 nan 0.000 0.434 815 I N 0.628 121.224 120.570 0.043 0.000 2.493 815 I HA -0.141 4.029 4.170 0.000 0.000 0.254 815 I C 2.223 178.467 176.117 0.213 0.000 1.160 815 I CA 0.684 62.068 61.300 0.140 0.000 1.445 815 I CB -0.101 37.964 38.000 0.107 0.000 1.086 815 I HN 0.034 nan 8.210 nan 0.000 0.433 816 R N 0.697 121.264 120.500 0.112 0.000 2.115 816 R HA -0.140 4.200 4.340 0.000 0.000 0.226 816 R C 2.207 178.549 176.300 0.070 0.000 1.100 816 R CA 0.924 57.073 56.100 0.082 0.000 0.980 816 R CB -0.060 30.264 30.300 0.040 0.000 0.875 816 R HN 0.065 nan 8.270 nan 0.000 0.445 817 K N -0.272 120.170 120.400 0.071 0.000 2.097 817 K HA -0.168 4.153 4.320 0.000 0.000 0.205 817 K C 1.448 178.095 176.600 0.078 0.000 1.050 817 K CA 1.142 57.451 56.287 0.037 0.000 0.938 817 K CB -0.236 32.271 32.500 0.013 0.000 0.718 817 K HN 0.196 nan 8.250 nan 0.000 0.442 818 W N 0.043 121.301 121.300 -0.069 0.000 2.408 818 W HA -0.087 4.573 4.660 0.000 0.000 0.311 818 W C 1.366 177.874 176.519 -0.018 0.000 1.190 818 W CA 0.684 57.992 57.345 -0.061 0.000 1.321 818 W CB -0.558 28.881 29.460 -0.036 0.000 1.143 818 W HN 0.001 nan 8.180 nan 0.000 0.501 819 L N 0.567 121.789 121.223 -0.002 0.000 2.051 819 L HA -0.253 4.087 4.340 0.000 0.000 0.214 819 L C 2.462 179.255 176.870 -0.130 0.000 1.076 819 L CA 1.776 56.503 54.840 -0.189 0.000 0.758 819 L CB -1.686 40.367 42.059 -0.009 0.000 0.890 819 L HN -0.041 nan 8.230 nan 0.000 0.433 820 V N -1.064 118.818 119.914 -0.053 0.000 2.233 820 V HA -0.331 3.790 4.120 0.000 0.000 0.247 820 V C 2.494 178.584 176.094 -0.006 0.000 1.050 820 V CA 1.454 63.733 62.300 -0.035 0.000 1.010 820 V CB -0.530 31.259 31.823 -0.056 0.000 0.637 820 V HN 0.305 nan 8.190 nan 0.000 0.444 821 L N 0.110 121.301 121.223 -0.054 0.000 2.011 821 L HA -0.288 4.052 4.340 0.000 0.000 0.225 821 L C 2.680 179.704 176.870 0.257 0.000 1.084 821 L CA 2.509 57.355 54.840 0.009 0.000 0.791 821 L CB -1.183 40.728 42.059 -0.247 0.000 0.898 821 L HN 0.429 nan 8.230 nan 0.000 0.440 822 R N -0.705 119.834 120.500 0.064 0.000 2.280 822 R HA -0.046 4.294 4.340 0.000 0.000 0.207 822 R C 1.280 177.656 176.300 0.126 0.000 1.043 822 R CA 0.539 56.728 56.100 0.149 0.000 1.006 822 R CB -0.195 30.018 30.300 -0.146 0.000 0.885 822 R HN 0.458 nan 8.270 nan 0.000 0.467 823 N N -0.266 118.502 118.700 0.114 0.000 2.235 823 N HA -0.019 4.721 4.740 0.000 0.000 0.209 823 N C -1.017 174.624 175.510 0.218 0.000 1.122 823 N CA 0.017 53.134 53.050 0.111 0.000 0.845 823 N CB 0.454 38.970 38.487 0.048 0.000 1.004 823 N HN 0.179 nan 8.380 nan 0.000 0.499 824 W N 2.336 123.688 121.300 0.086 0.000 2.376 824 W HA 0.298 4.958 4.660 0.000 0.000 0.312 824 W C 1.048 177.658 176.519 0.152 0.000 1.060 824 W CA -0.558 56.858 57.345 0.117 0.000 1.221 824 W CB 0.880 30.430 29.460 0.150 0.000 1.281 824 W HN -0.147 nan 8.180 nan 0.000 0.456 825 Q N 3.204 122.889 119.800 -0.191 0.000 2.234 825 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 825 Q C 1.393 177.055 176.000 -0.563 0.000 0.980 825 Q CA 1.952 57.542 55.803 -0.354 0.000 0.869 825 Q CB -0.267 28.260 28.738 -0.353 0.000 0.912 825 Q HN 0.854 nan 8.270 nan 0.000 0.436 826 W N -0.629 120.100 121.300 -0.950 0.000 2.388 826 W HA -0.158 4.502 4.660 0.000 0.000 0.294 826 W C 2.223 178.386 176.519 -0.593 0.000 1.212 826 W CA 0.217 57.079 57.345 -0.805 0.000 1.271 826 W CB -0.612 28.256 29.460 -0.987 0.000 1.126 826 W HN 0.295 nan 8.180 nan 0.000 0.535 827 W N 1.683 122.624 121.300 -0.598 0.000 2.381 827 W HA -0.203 4.457 4.660 0.000 0.000 0.301 827 W C 1.798 178.350 176.519 0.055 0.000 1.205 827 W CA 1.456 58.803 57.345 0.004 0.000 1.285 827 W CB -0.247 29.435 29.460 0.370 0.000 1.133 827 W HN -0.124 nan 8.180 nan 0.000 0.521 828 K N 0.131 120.509 120.400 -0.037 0.000 2.063 828 K HA -0.255 4.065 4.320 0.000 0.000 0.208 828 K C 1.951 178.435 176.600 -0.195 0.000 1.048 828 K CA 1.688 57.904 56.287 -0.118 0.000 0.928 828 K CB -0.786 31.673 32.500 -0.068 0.000 0.713 828 K HN 0.115 nan 8.250 nan 0.000 0.442 829 L N 0.470 121.586 121.223 -0.179 0.000 2.012 829 L HA -0.225 4.116 4.340 0.000 0.000 0.210 829 L C 2.234 179.021 176.870 -0.137 0.000 1.073 829 L CA 1.727 56.481 54.840 -0.144 0.000 0.748 829 L CB -0.784 41.207 42.059 -0.113 0.000 0.891 829 L HN 0.160 nan 8.230 nan 0.000 0.431 830 Y N -0.059 120.060 120.300 -0.303 0.000 2.181 830 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 830 Y C 2.640 178.274 175.900 -0.445 0.000 1.146 830 Y CA 1.755 59.636 58.100 -0.365 0.000 1.164 830 Y CB -0.602 37.565 38.460 -0.488 0.000 0.982 830 Y HN 0.263 nan 8.280 nan 0.000 0.515 831 S N -0.003 115.302 115.700 -0.658 0.000 2.442 831 S HA -0.132 4.338 4.470 0.000 0.000 0.236 831 S C 1.857 176.241 174.600 -0.361 0.000 1.007 831 S CA 0.997 58.855 58.200 -0.569 0.000 0.965 831 S CB -0.117 62.816 63.200 -0.445 0.000 0.773 831 S HN 0.397 nan 8.310 nan 0.000 0.504 832 K N 0.826 121.051 120.400 -0.292 0.000 2.098 832 K HA 0.139 4.459 4.320 0.000 0.000 0.203 832 K C 1.985 178.466 176.600 -0.199 0.000 1.051 832 K CA 0.752 56.921 56.287 -0.196 0.000 0.957 832 K CB -0.701 31.710 32.500 -0.147 0.000 0.738 832 K HN 0.280 nan 8.250 nan 0.000 0.447 833 V N 2.250 122.025 119.914 -0.232 0.000 2.970 833 V HA -0.097 4.023 4.120 0.000 0.000 0.260 833 V C 2.141 178.070 176.094 -0.274 0.000 1.100 833 V CA 1.151 63.330 62.300 -0.202 0.000 1.122 833 V CB -0.484 31.252 31.823 -0.146 0.000 0.721 833 V HN 0.236 nan 8.190 nan 0.000 0.483 834 K N 0.544 120.686 120.400 -0.429 0.000 2.280 834 K HA -0.095 4.225 4.320 0.000 0.000 0.202 834 K C 0.220 176.692 176.600 -0.213 0.000 1.047 834 K CA 1.305 57.340 56.287 -0.420 0.000 0.942 834 K CB -0.768 31.403 32.500 -0.547 0.000 0.739 834 K HN 0.553 nan 8.250 nan 0.000 0.457 835 P HA 0.007 nan 4.420 nan 0.000 0.222 835 P C 0.834 178.089 177.300 -0.075 0.000 1.157 835 P CA 0.444 63.488 63.100 -0.093 0.000 0.816 835 P CB 0.266 31.920 31.700 -0.076 0.000 0.813 836 L N 0.000 121.173 121.223 -0.083 0.000 2.949 836 L HA 0.000 4.340 4.340 0.000 0.000 0.249 836 L CA 0.000 54.804 54.840 -0.059 0.000 0.813 836 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 836 L HN 0.000 nan 8.230 nan 0.000 0.502