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 1wdc_1_A DATA FIRST_RESID 774 DATA SEQUENCE RDERLSKIIS MFQAHIRGYL IRKAYKKLQD QRIGLSVIQR NIRKWLVLRN DATA SEQUENCE WQWWKLYSKV KPLL 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 774 R HA 0.000 nan 4.340 nan 0.000 0.208 774 R C 0.000 176.299 176.300 -0.002 0.000 0.893 774 R CA 0.000 56.099 56.100 -0.003 0.000 0.921 774 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 775 D N -0.235 120.165 120.400 -0.000 0.000 2.735 775 D HA 0.005 4.645 4.640 0.000 0.000 0.267 775 D C 1.262 177.564 176.300 0.003 0.000 1.081 775 D CA 0.716 54.716 54.000 0.000 0.000 0.980 775 D CB 0.393 41.194 40.800 0.001 0.000 1.129 775 D HN 0.267 nan 8.370 nan 0.000 0.459 776 E N -0.074 120.128 120.200 0.004 0.000 2.187 776 E HA -0.245 4.105 4.350 0.000 0.000 0.199 776 E C 2.133 178.738 176.600 0.009 0.000 1.004 776 E CA 0.860 57.264 56.400 0.007 0.000 0.813 776 E CB 0.037 29.741 29.700 0.006 0.000 0.736 776 E HN 0.142 nan 8.360 nan 0.000 0.468 777 R N 0.231 120.735 120.500 0.007 0.000 2.093 777 R HA -0.097 4.243 4.340 0.000 0.000 0.224 777 R C 2.463 178.768 176.300 0.009 0.000 1.101 777 R CA 0.695 56.800 56.100 0.008 0.000 0.979 777 R CB -0.135 30.168 30.300 0.005 0.000 0.877 777 R HN 0.186 nan 8.270 nan 0.000 0.441 778 L N 0.934 122.160 121.223 0.004 0.000 2.141 778 L HA -0.104 4.236 4.340 0.000 0.000 0.209 778 L C 2.052 178.927 176.870 0.009 0.000 1.094 778 L CA 2.084 56.924 54.840 0.001 0.000 0.763 778 L CB -0.212 41.843 42.059 -0.006 0.000 0.908 778 L HN 0.196 nan 8.230 nan 0.000 0.437 779 S N -1.116 114.591 115.700 0.013 0.000 2.377 779 S HA -0.185 4.285 4.470 0.000 0.000 0.223 779 S C 2.072 176.689 174.600 0.028 0.000 1.030 779 S CA 0.937 59.149 58.200 0.020 0.000 0.970 779 S CB -0.618 62.591 63.200 0.015 0.000 0.830 779 S HN 0.539 nan 8.310 nan 0.000 0.473 780 K N 1.325 121.740 120.400 0.026 0.000 2.097 780 K HA 0.007 4.328 4.320 0.000 0.000 0.206 780 K C 2.013 178.640 176.600 0.046 0.000 1.049 780 K CA 1.387 57.693 56.287 0.032 0.000 0.933 780 K CB -0.321 32.194 32.500 0.025 0.000 0.717 780 K HN 0.463 nan 8.250 nan 0.000 0.442 781 I N 1.121 121.716 120.570 0.043 0.000 2.439 781 I HA -0.239 3.931 4.170 0.000 0.000 0.251 781 I C 2.024 178.198 176.117 0.095 0.000 1.139 781 I CA 0.373 61.708 61.300 0.059 0.000 1.438 781 I CB -0.094 37.923 38.000 0.028 0.000 1.085 781 I HN 0.133 nan 8.210 nan 0.000 0.427 782 I N 0.412 121.028 120.570 0.077 0.000 2.202 782 I HA -0.213 3.957 4.170 0.000 0.000 0.242 782 I C 2.669 178.876 176.117 0.150 0.000 1.091 782 I CA 1.391 62.760 61.300 0.114 0.000 1.368 782 I CB -1.319 36.721 38.000 0.066 0.000 1.058 782 I HN 0.135 nan 8.210 nan 0.000 0.410 783 S N 0.786 116.543 115.700 0.096 0.000 2.374 783 S HA -0.191 4.280 4.470 0.000 0.000 0.227 783 S C 2.015 176.666 174.600 0.084 0.000 1.037 783 S CA 1.480 59.725 58.200 0.076 0.000 1.024 783 S CB -0.295 62.934 63.200 0.048 0.000 0.861 783 S HN 0.416 nan 8.310 nan 0.000 0.456 784 M N -0.427 119.236 119.600 0.105 0.000 2.296 784 M HA -0.026 4.454 4.480 0.000 0.000 0.265 784 M C 1.904 178.323 176.300 0.199 0.000 1.064 784 M CA 1.165 56.536 55.300 0.119 0.000 1.109 784 M CB -0.370 32.303 32.600 0.121 0.000 1.396 784 M HN 0.281 nan 8.290 nan 0.000 0.430 785 F N 1.449 121.451 119.950 0.088 0.000 2.163 785 F HA -0.165 4.363 4.527 0.000 0.000 0.297 785 F C 2.358 178.213 175.800 0.091 0.000 1.094 785 F CA 1.636 59.697 58.000 0.101 0.000 1.290 785 F CB -0.285 38.741 39.000 0.043 0.000 1.017 785 F HN 0.093 nan 8.300 nan 0.000 0.483 786 Q N -0.186 119.660 119.800 0.077 0.000 2.170 786 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 786 Q C 2.388 178.351 176.000 -0.062 0.000 0.976 786 Q CA 1.449 57.242 55.803 -0.017 0.000 0.858 786 Q CB -0.404 28.364 28.738 0.049 0.000 0.907 786 Q HN 0.519 nan 8.270 nan 0.000 0.433 787 A N -0.016 122.783 122.820 -0.035 0.000 1.898 787 A HA -0.227 4.093 4.320 0.000 0.000 0.216 787 A C 1.527 179.032 177.584 -0.132 0.000 1.181 787 A CA 1.648 53.644 52.037 -0.068 0.000 0.620 787 A CB -0.768 18.200 19.000 -0.054 0.000 0.819 787 A HN 0.387 nan 8.150 nan 0.000 0.442 788 H N -0.355 118.637 119.070 -0.130 0.000 2.390 788 H HA -0.104 4.452 4.556 0.000 0.000 0.298 788 H C 1.860 177.092 175.328 -0.161 0.000 1.106 788 H CA 2.192 58.148 56.048 -0.154 0.000 1.297 788 H CB -0.131 29.489 29.762 -0.238 0.000 1.375 788 H HN 0.490 nan 8.280 nan 0.000 0.509 789 I N -0.164 120.316 120.570 -0.149 0.000 2.286 789 I HA -0.212 3.958 4.170 0.000 0.000 0.245 789 I C 2.240 178.336 176.117 -0.035 0.000 1.104 789 I CA 1.000 62.209 61.300 -0.151 0.000 1.397 789 I CB -0.217 37.635 38.000 -0.247 0.000 1.072 789 I HN 0.224 nan 8.210 nan 0.000 0.417 790 R N 0.904 121.379 120.500 -0.041 0.000 2.120 790 R HA -0.108 4.232 4.340 0.000 0.000 0.234 790 R C 2.398 178.701 176.300 0.005 0.000 1.123 790 R CA 1.398 57.490 56.100 -0.012 0.000 0.975 790 R CB -0.726 29.559 30.300 -0.025 0.000 0.866 790 R HN 0.449 nan 8.270 nan 0.000 0.446 791 G N 0.620 109.411 108.800 -0.016 0.000 2.433 791 G HA2 -0.345 3.615 3.960 0.000 0.000 0.216 791 G HA3 -0.345 3.615 3.960 0.000 0.000 0.216 791 G C 1.242 176.173 174.900 0.052 0.000 1.186 791 G CA 0.732 45.822 45.100 -0.017 0.000 0.779 791 G HN 0.320 nan 8.290 nan 0.000 0.543 792 Y N 1.268 121.542 120.300 -0.043 0.000 2.151 792 Y HA -0.117 4.434 4.550 0.000 0.000 0.284 792 Y C 2.608 178.499 175.900 -0.014 0.000 1.166 792 Y CA 1.499 59.586 58.100 -0.021 0.000 1.163 792 Y CB -0.268 38.178 38.460 -0.024 0.000 0.974 792 Y HN 0.113 nan 8.280 nan 0.000 0.511 793 L N -0.952 120.439 121.223 0.279 0.000 2.027 793 L HA -0.226 4.114 4.340 0.000 0.000 0.206 793 L C 2.313 179.240 176.870 0.094 0.000 1.074 793 L CA 0.810 55.763 54.840 0.188 0.000 0.745 793 L CB -0.663 41.461 42.059 0.109 0.000 0.898 793 L HN 0.239 nan 8.230 nan 0.000 0.433 794 I N 0.248 120.854 120.570 0.060 0.000 2.127 794 I HA -0.280 3.890 4.170 0.000 0.000 0.241 794 I C 2.686 178.832 176.117 0.048 0.000 1.075 794 I CA 1.620 62.947 61.300 0.046 0.000 1.334 794 I CB -1.186 36.825 38.000 0.019 0.000 1.040 794 I HN 0.288 nan 8.210 nan 0.000 0.405 795 R N 0.397 120.894 120.500 -0.006 0.000 2.148 795 R HA -0.176 4.164 4.340 0.000 0.000 0.227 795 R C 2.165 178.460 176.300 -0.008 0.000 1.103 795 R CA 0.877 56.954 56.100 -0.038 0.000 0.983 795 R CB -0.223 30.005 30.300 -0.120 0.000 0.874 795 R HN 0.207 nan 8.270 nan 0.000 0.451 796 K N 1.354 121.730 120.400 -0.039 0.000 2.057 796 K HA -0.059 4.261 4.320 0.000 0.000 0.206 796 K C 1.766 178.390 176.600 0.040 0.000 1.050 796 K CA 1.712 57.982 56.287 -0.028 0.000 0.935 796 K CB -0.232 32.273 32.500 0.007 0.000 0.715 796 K HN 0.110 nan 8.250 nan 0.000 0.439 797 A N -0.742 122.117 122.820 0.065 0.000 2.119 797 A HA -0.047 4.273 4.320 0.000 0.000 0.216 797 A C 1.952 179.578 177.584 0.071 0.000 1.152 797 A CA 0.792 52.865 52.037 0.060 0.000 0.708 797 A CB -0.765 18.270 19.000 0.058 0.000 0.805 797 A HN 0.487 nan 8.150 nan 0.000 0.460 798 Y N 1.112 121.397 120.300 -0.025 0.000 2.089 798 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 798 Y C 2.006 177.892 175.900 -0.024 0.000 1.139 798 Y CA 2.367 60.452 58.100 -0.025 0.000 1.123 798 Y CB -0.279 38.161 38.460 -0.034 0.000 0.980 798 Y HN 0.220 nan 8.280 nan 0.000 0.493 799 K N 0.416 120.797 120.400 -0.031 0.000 2.209 799 K HA -0.132 4.188 4.320 0.000 0.000 0.204 799 K C 2.133 178.655 176.600 -0.129 0.000 1.048 799 K CA 1.164 57.383 56.287 -0.114 0.000 0.940 799 K CB -0.170 32.325 32.500 -0.010 0.000 0.729 799 K HN 0.224 nan 8.250 nan 0.000 0.451 800 K N 0.394 120.742 120.400 -0.086 0.000 2.116 800 K HA 0.029 4.349 4.320 0.000 0.000 0.203 800 K C 1.823 178.366 176.600 -0.096 0.000 1.052 800 K CA 0.616 56.860 56.287 -0.071 0.000 0.952 800 K CB 0.045 32.524 32.500 -0.034 0.000 0.729 800 K HN 0.070 nan 8.250 nan 0.000 0.446 801 L N 1.000 122.149 121.223 -0.124 0.000 2.012 801 L HA -0.269 4.072 4.340 0.000 0.000 0.210 801 L C 2.554 179.318 176.870 -0.177 0.000 1.073 801 L CA 1.648 56.406 54.840 -0.136 0.000 0.748 801 L CB -0.488 41.483 42.059 -0.147 0.000 0.891 801 L HN 0.342 nan 8.230 nan 0.000 0.431 802 Q N -0.456 119.177 119.800 -0.277 0.000 2.084 802 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 802 Q C 1.845 177.759 176.000 -0.144 0.000 0.978 802 Q CA 1.509 57.164 55.803 -0.248 0.000 0.844 802 Q CB -0.086 28.452 28.738 -0.332 0.000 0.898 802 Q HN 0.493 nan 8.270 nan 0.000 0.426 803 D N 0.446 120.773 120.400 -0.123 0.000 2.144 803 D HA -0.142 4.498 4.640 0.000 0.000 0.200 803 D C 1.748 178.007 176.300 -0.068 0.000 0.978 803 D CA 1.133 55.085 54.000 -0.080 0.000 0.833 803 D CB -0.002 40.759 40.800 -0.065 0.000 0.961 803 D HN 0.297 nan 8.370 nan 0.000 0.470 804 Q N -0.098 119.659 119.800 -0.072 0.000 2.245 804 Q HA 0.005 4.345 4.340 0.000 0.000 0.201 804 Q C 2.178 178.146 176.000 -0.053 0.000 0.955 804 Q CA 0.172 55.942 55.803 -0.055 0.000 0.870 804 Q CB 0.254 28.961 28.738 -0.051 0.000 0.945 804 Q HN 0.108 nan 8.270 nan 0.000 0.461 805 R N 1.010 121.471 120.500 -0.065 0.000 2.103 805 R HA -0.177 4.163 4.340 0.000 0.000 0.242 805 R C 1.947 178.219 176.300 -0.047 0.000 1.142 805 R CA 1.306 57.373 56.100 -0.056 0.000 0.960 805 R CB -0.295 29.964 30.300 -0.067 0.000 0.858 805 R HN 0.286 nan 8.270 nan 0.000 0.439 806 I N -0.088 120.452 120.570 -0.051 0.000 2.179 806 I HA -0.194 3.977 4.170 0.000 0.000 0.242 806 I C 2.519 178.613 176.117 -0.038 0.000 1.088 806 I CA 1.504 62.779 61.300 -0.043 0.000 1.357 806 I CB -0.671 37.302 38.000 -0.044 0.000 1.051 806 I HN 0.374 nan 8.210 nan 0.000 0.409 807 G N 0.877 109.653 108.800 -0.039 0.000 2.440 807 G HA2 -0.274 3.687 3.960 0.000 0.000 0.218 807 G HA3 -0.274 3.687 3.960 0.000 0.000 0.218 807 G C 1.622 176.502 174.900 -0.034 0.000 1.154 807 G CA 0.696 45.774 45.100 -0.036 0.000 0.767 807 G HN 0.273 nan 8.290 nan 0.000 0.552 808 L N 0.759 121.962 121.223 -0.033 0.000 2.240 808 L HA 0.181 4.521 4.340 0.000 0.000 0.211 808 L C 2.799 179.654 176.870 -0.025 0.000 1.106 808 L CA 1.784 56.607 54.840 -0.028 0.000 0.793 808 L CB -0.386 41.657 42.059 -0.026 0.000 0.927 808 L HN 0.141 nan 8.230 nan 0.000 0.446 809 S N -1.049 114.635 115.700 -0.027 0.000 2.345 809 S HA -0.142 4.328 4.470 0.000 0.000 0.220 809 S C 1.958 176.543 174.600 -0.025 0.000 1.031 809 S CA 1.405 59.591 58.200 -0.024 0.000 0.996 809 S CB -0.407 62.778 63.200 -0.026 0.000 0.882 809 S HN 0.318 nan 8.310 nan 0.000 0.445 810 V N 2.102 121.999 119.914 -0.029 0.000 2.324 810 V HA -0.229 3.891 4.120 0.000 0.000 0.250 810 V C 2.011 178.085 176.094 -0.034 0.000 1.060 810 V CA 1.734 64.015 62.300 -0.032 0.000 1.042 810 V CB -0.692 31.110 31.823 -0.035 0.000 0.650 810 V HN 0.432 nan 8.190 nan 0.000 0.450 811 I N -0.976 119.573 120.570 -0.034 0.000 2.233 811 I HA -0.233 3.937 4.170 0.000 0.000 0.243 811 I C 2.647 178.748 176.117 -0.027 0.000 1.093 811 I CA 1.407 62.684 61.300 -0.038 0.000 1.380 811 I CB -0.330 37.648 38.000 -0.038 0.000 1.067 811 I HN 0.291 nan 8.210 nan 0.000 0.413 812 Q N 0.510 120.300 119.800 -0.017 0.000 2.124 812 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 812 Q C 2.272 178.272 176.000 0.000 0.000 0.977 812 Q CA 1.614 57.414 55.803 -0.005 0.000 0.850 812 Q CB -0.075 28.660 28.738 -0.005 0.000 0.901 812 Q HN 0.524 nan 8.270 nan 0.000 0.429 813 R N -0.404 120.091 120.500 -0.009 0.000 2.161 813 R HA 0.047 4.388 4.340 0.000 0.000 0.213 813 R C 1.517 177.814 176.300 -0.005 0.000 1.055 813 R CA 1.123 57.218 56.100 -0.008 0.000 0.996 813 R CB -0.085 30.205 30.300 -0.017 0.000 0.901 813 R HN 0.123 nan 8.270 nan 0.000 0.456 814 N N 0.982 119.675 118.700 -0.012 0.000 2.333 814 N HA 0.034 4.774 4.740 0.000 0.000 0.178 814 N C 1.847 177.368 175.510 0.017 0.000 1.018 814 N CA 0.986 54.028 53.050 -0.014 0.000 0.882 814 N CB 0.106 38.568 38.487 -0.041 0.000 0.984 814 N HN 0.241 nan 8.380 nan 0.000 0.434 815 I N 1.344 121.926 120.570 0.019 0.000 2.226 815 I HA -0.239 3.931 4.170 0.000 0.000 0.245 815 I C 2.364 178.606 176.117 0.209 0.000 1.100 815 I CA 1.106 62.461 61.300 0.091 0.000 1.374 815 I CB -0.120 37.914 38.000 0.056 0.000 1.057 815 I HN 0.052 nan 8.210 nan 0.000 0.413 816 R N 0.664 121.231 120.500 0.111 0.000 2.092 816 R HA -0.111 4.230 4.340 0.000 0.000 0.231 816 R C 2.316 178.652 176.300 0.059 0.000 1.119 816 R CA 0.933 57.084 56.100 0.084 0.000 0.970 816 R CB -0.155 30.167 30.300 0.038 0.000 0.864 816 R HN 0.287 nan 8.270 nan 0.000 0.440 817 K N -0.283 120.143 120.400 0.043 0.000 2.113 817 K HA -0.227 4.093 4.320 0.000 0.000 0.208 817 K C 1.763 178.387 176.600 0.040 0.000 1.047 817 K CA 1.433 57.722 56.287 0.003 0.000 0.928 817 K CB -0.260 32.227 32.500 -0.021 0.000 0.716 817 K HN 0.300 nan 8.250 nan 0.000 0.446 818 W N 1.974 123.210 121.300 -0.108 0.000 2.379 818 W HA -0.121 4.539 4.660 0.000 0.000 0.307 818 W C 1.722 178.198 176.519 -0.072 0.000 1.200 818 W CA 1.079 58.356 57.345 -0.113 0.000 1.297 818 W CB -0.475 28.940 29.460 -0.074 0.000 1.140 818 W HN -0.095 nan 8.180 nan 0.000 0.507 819 L N -0.188 121.052 121.223 0.029 0.000 2.042 819 L HA -0.267 4.073 4.340 0.000 0.000 0.210 819 L C 2.335 179.116 176.870 -0.148 0.000 1.076 819 L CA 1.334 56.068 54.840 -0.177 0.000 0.749 819 L CB -1.443 40.606 42.059 -0.017 0.000 0.893 819 L HN -0.127 nan 8.230 nan 0.000 0.432 820 V N -0.153 119.714 119.914 -0.079 0.000 2.343 820 V HA -0.277 3.843 4.120 0.000 0.000 0.247 820 V C 2.372 178.427 176.094 -0.066 0.000 1.051 820 V CA 1.636 63.897 62.300 -0.065 0.000 1.036 820 V CB -0.269 31.507 31.823 -0.078 0.000 0.654 820 V HN 0.303 nan 8.190 nan 0.000 0.451 821 L N -0.057 121.082 121.223 -0.140 0.000 2.131 821 L HA -0.103 4.237 4.340 0.000 0.000 0.210 821 L C 2.427 179.286 176.870 -0.018 0.000 1.092 821 L CA 1.831 56.576 54.840 -0.158 0.000 0.759 821 L CB -0.679 41.131 42.059 -0.415 0.000 0.903 821 L HN 0.161 nan 8.230 nan 0.000 0.435 822 R N -0.963 119.444 120.500 -0.155 0.000 2.235 822 R HA -0.031 4.309 4.340 0.000 0.000 0.213 822 R C 0.811 177.154 176.300 0.072 0.000 1.059 822 R CA 0.916 56.968 56.100 -0.080 0.000 0.997 822 R CB -0.112 29.912 30.300 -0.460 0.000 0.884 822 R HN 0.401 nan 8.270 nan 0.000 0.462 823 N N -1.143 117.612 118.700 0.091 0.000 2.187 823 N HA -0.009 4.732 4.740 0.000 0.000 0.212 823 N C -1.166 174.486 175.510 0.236 0.000 1.152 823 N CA -0.261 52.858 53.050 0.115 0.000 0.872 823 N CB 0.367 38.883 38.487 0.050 0.000 1.025 823 N HN 0.100 nan 8.380 nan 0.000 0.514 824 W N 2.244 123.605 121.300 0.101 0.000 2.345 824 W HA 0.220 4.880 4.660 0.000 0.000 0.308 824 W C 1.103 177.723 176.519 0.168 0.000 1.273 824 W CA -0.393 57.041 57.345 0.149 0.000 1.243 824 W CB 0.706 30.291 29.460 0.208 0.000 1.260 824 W HN 0.061 nan 8.180 nan 0.000 0.509 825 Q N 3.457 123.177 119.800 -0.133 0.000 2.112 825 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 825 Q C 1.857 177.538 176.000 -0.532 0.000 0.987 825 Q CA 2.256 57.854 55.803 -0.341 0.000 0.858 825 Q CB -0.602 27.879 28.738 -0.428 0.000 0.905 825 Q HN 0.840 nan 8.270 nan 0.000 0.420 826 W N -0.199 120.564 121.300 -0.895 0.000 2.338 826 W HA -0.209 4.451 4.660 0.000 0.000 0.304 826 W C 2.306 178.526 176.519 -0.498 0.000 1.212 826 W CA 0.464 57.266 57.345 -0.905 0.000 1.264 826 W CB -0.608 27.855 29.460 -1.661 0.000 1.142 826 W HN 0.318 nan 8.180 nan 0.000 0.512 827 W N 1.616 122.829 121.300 -0.145 0.000 2.354 827 W HA -0.237 4.424 4.660 0.000 0.000 0.315 827 W C 1.899 178.507 176.519 0.149 0.000 1.206 827 W CA 1.774 59.259 57.345 0.234 0.000 1.290 827 W CB -0.432 29.290 29.460 0.438 0.000 1.152 827 W HN -0.100 nan 8.180 nan 0.000 0.489 828 K N -0.002 120.403 120.400 0.008 0.000 2.089 828 K HA -0.268 4.052 4.320 0.000 0.000 0.210 828 K C 1.900 178.400 176.600 -0.166 0.000 1.048 828 K CA 1.906 58.143 56.287 -0.083 0.000 0.926 828 K CB -0.814 31.657 32.500 -0.048 0.000 0.714 828 K HN 0.168 nan 8.250 nan 0.000 0.448 829 L N 0.099 121.216 121.223 -0.176 0.000 2.007 829 L HA -0.169 4.171 4.340 0.000 0.000 0.205 829 L C 2.263 179.061 176.870 -0.119 0.000 1.073 829 L CA 1.553 56.302 54.840 -0.152 0.000 0.744 829 L CB -0.891 41.065 42.059 -0.172 0.000 0.898 829 L HN 0.134 nan 8.230 nan 0.000 0.435 830 Y N 0.276 120.421 120.300 -0.259 0.000 2.181 830 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 830 Y C 2.543 178.208 175.900 -0.392 0.000 1.179 830 Y CA 2.051 59.964 58.100 -0.311 0.000 1.179 830 Y CB -0.512 37.706 38.460 -0.403 0.000 0.973 830 Y HN 0.329 nan 8.280 nan 0.000 0.519 831 S N -0.254 115.166 115.700 -0.467 0.000 2.423 831 S HA -0.145 4.325 4.470 0.000 0.000 0.231 831 S C 1.699 176.127 174.600 -0.286 0.000 1.014 831 S CA 1.471 59.407 58.200 -0.441 0.000 0.965 831 S CB -0.172 62.806 63.200 -0.371 0.000 0.785 831 S HN 0.492 nan 8.310 nan 0.000 0.495 832 K N 0.596 120.859 120.400 -0.229 0.000 2.305 832 K HA 0.120 4.441 4.320 0.000 0.000 0.199 832 K C 1.399 177.897 176.600 -0.171 0.000 1.047 832 K CA 0.567 56.756 56.287 -0.164 0.000 0.976 832 K CB 0.100 32.525 32.500 -0.125 0.000 0.765 832 K HN 0.160 nan 8.250 nan 0.000 0.474 833 V N 1.158 120.940 119.914 -0.220 0.000 3.506 833 V HA -0.019 4.101 4.120 0.000 0.000 0.263 833 V C 1.883 177.808 176.094 -0.282 0.000 1.203 833 V CA 0.677 62.857 62.300 -0.200 0.000 1.133 833 V CB -0.122 31.610 31.823 -0.151 0.000 0.802 833 V HN 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nan 0.000 0.502