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 3jtd_1_A DATA FIRST_RESID 773 DATA SEQUENCE MRDERLSKII SMFQAHIRGY LIRKAYKKLQ DQRIGLSVIQ RNIRKWLVLR DATA SEQUENCE NWQWWKLYSK VKPLL 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 773 M HA 0.000 nan 4.480 nan 0.000 0.227 773 M C 0.000 176.301 176.300 0.001 0.000 1.140 773 M CA 0.000 55.301 55.300 0.001 0.000 0.988 773 M CB 0.000 32.600 32.600 0.001 0.000 1.302 774 R N 2.555 123.055 120.500 0.001 0.000 4.902 774 R HA 0.346 4.667 4.340 -0.032 0.000 0.201 774 R C 0.001 176.302 176.300 0.001 0.000 2.020 774 R CA 0.025 56.126 56.100 0.001 0.000 1.674 774 R CB -0.919 29.381 30.300 -0.000 0.000 1.349 774 R HN 0.763 nan 8.270 nan 0.000 0.813 775 D N 0.407 120.808 120.400 0.002 0.000 2.324 775 D HA -0.073 4.549 4.640 -0.032 0.000 0.212 775 D C 1.283 177.586 176.300 0.005 0.000 0.984 775 D CA 0.640 54.641 54.000 0.003 0.000 0.885 775 D CB 0.588 41.389 40.800 0.003 0.000 0.996 775 D HN 0.507 nan 8.370 nan 0.000 0.505 776 E N 0.840 121.044 120.200 0.006 0.000 2.208 776 E HA -0.137 4.194 4.350 -0.032 0.000 0.193 776 E C 2.000 178.606 176.600 0.010 0.000 0.988 776 E CA 0.380 56.785 56.400 0.008 0.000 0.828 776 E CB 0.040 29.745 29.700 0.008 0.000 0.763 776 E HN -0.086 nan 8.360 nan 0.000 0.478 777 R N 1.649 122.154 120.500 0.008 0.000 2.070 777 R HA -0.141 4.180 4.340 -0.032 0.000 0.232 777 R C 2.277 178.583 176.300 0.010 0.000 1.138 777 R CA 1.322 57.428 56.100 0.009 0.000 0.936 777 R CB -1.059 29.244 30.300 0.005 0.000 0.839 777 R HN 0.345 nan 8.270 nan 0.000 0.429 778 L N 0.367 121.594 121.223 0.006 0.000 2.081 778 L HA -0.107 4.214 4.340 -0.032 0.000 0.212 778 L C 2.182 179.060 176.870 0.013 0.000 1.080 778 L CA 2.341 57.183 54.840 0.004 0.000 0.754 778 L CB -1.272 40.786 42.059 -0.001 0.000 0.893 778 L HN 0.311 nan 8.230 nan 0.000 0.433 779 S N -1.018 114.691 115.700 0.015 0.000 2.383 779 S HA -0.203 4.248 4.470 -0.032 0.000 0.227 779 S C 2.124 176.742 174.600 0.030 0.000 1.026 779 S CA 1.358 59.571 58.200 0.021 0.000 0.981 779 S CB -0.278 62.932 63.200 0.017 0.000 0.818 779 S HN 0.557 nan 8.310 nan 0.000 0.472 780 K N 0.607 121.024 120.400 0.028 0.000 2.057 780 K HA -0.061 4.240 4.320 -0.032 0.000 0.207 780 K C 1.996 178.625 176.600 0.049 0.000 1.049 780 K CA 1.570 57.878 56.287 0.034 0.000 0.931 780 K CB -0.320 32.197 32.500 0.027 0.000 0.714 780 K HN 0.418 nan 8.250 nan 0.000 0.440 781 I N 1.403 122.000 120.570 0.045 0.000 2.163 781 I HA -0.316 3.835 4.170 -0.032 0.000 0.243 781 I C 2.304 178.477 176.117 0.094 0.000 1.085 781 I CA 0.882 62.217 61.300 0.058 0.000 1.347 781 I CB -0.276 37.740 38.000 0.026 0.000 1.044 781 I HN 0.197 nan 8.210 nan 0.000 0.408 782 I N 0.154 120.771 120.570 0.078 0.000 2.264 782 I HA -0.308 3.843 4.170 -0.032 0.000 0.248 782 I C 2.752 178.959 176.117 0.149 0.000 1.111 782 I CA 1.506 62.876 61.300 0.116 0.000 1.382 782 I CB -1.060 36.985 38.000 0.074 0.000 1.060 782 I HN 0.240 nan 8.210 nan 0.000 0.418 783 S N 0.363 116.122 115.700 0.098 0.000 2.356 783 S HA -0.158 4.293 4.470 -0.032 0.000 0.223 783 S C 2.090 176.743 174.600 0.089 0.000 1.032 783 S CA 1.290 59.536 58.200 0.077 0.000 1.005 783 S CB -0.038 63.193 63.200 0.051 0.000 0.867 783 S HN 0.306 nan 8.310 nan 0.000 0.449 784 M N -0.419 119.248 119.600 0.112 0.000 2.175 784 M HA -0.053 4.408 4.480 -0.032 0.000 0.264 784 M C 1.911 178.328 176.300 0.195 0.000 1.063 784 M CA 1.319 56.697 55.300 0.129 0.000 1.119 784 M CB -0.487 32.194 32.600 0.134 0.000 1.377 784 M HN 0.401 nan 8.290 nan 0.000 0.415 785 F N 1.505 121.499 119.950 0.073 0.000 2.234 785 F HA -0.185 4.325 4.527 -0.029 0.000 0.299 785 F C 2.273 178.120 175.800 0.077 0.000 1.087 785 F CA 1.605 59.649 58.000 0.072 0.000 1.340 785 F CB -0.270 38.742 39.000 0.019 0.000 1.031 785 F HN 0.150 nan 8.300 nan 0.000 0.500 786 Q N -0.327 119.465 119.800 -0.014 0.000 2.123 786 Q HA -0.078 4.244 4.340 -0.032 0.000 0.199 786 Q C 2.489 178.436 176.000 -0.089 0.000 0.966 786 Q CA 1.219 56.965 55.803 -0.094 0.000 0.845 786 Q CB -0.413 28.325 28.738 0.001 0.000 0.907 786 Q HN 0.475 nan 8.270 nan 0.000 0.439 787 A N 0.373 123.177 122.820 -0.028 0.000 1.908 787 A HA -0.259 4.042 4.320 -0.032 0.000 0.218 787 A C 1.607 179.158 177.584 -0.054 0.000 1.181 787 A CA 1.830 53.848 52.037 -0.031 0.000 0.627 787 A CB -0.807 18.186 19.000 -0.012 0.000 0.818 787 A HN 0.387 nan 8.150 nan 0.000 0.445 788 H N -0.429 118.574 119.070 -0.111 0.000 2.352 788 H HA -0.067 4.470 4.556 -0.031 0.000 0.299 788 H C 1.903 177.155 175.328 -0.126 0.000 1.097 788 H CA 2.075 58.060 56.048 -0.105 0.000 1.311 788 H CB -0.146 29.538 29.762 -0.129 0.000 1.377 788 H HN 0.479 nan 8.280 nan 0.000 0.504 789 I N 0.009 120.503 120.570 -0.127 0.000 2.163 789 I HA -0.302 3.849 4.170 -0.032 0.000 0.243 789 I C 2.370 178.466 176.117 -0.035 0.000 1.085 789 I CA 1.346 62.552 61.300 -0.157 0.000 1.347 789 I CB -0.284 37.549 38.000 -0.278 0.000 1.044 789 I HN 0.265 nan 8.210 nan 0.000 0.408 790 R N 0.618 121.095 120.500 -0.038 0.000 2.096 790 R HA -0.107 4.214 4.340 -0.032 0.000 0.235 790 R C 2.426 178.733 176.300 0.012 0.000 1.127 790 R CA 1.403 57.497 56.100 -0.010 0.000 0.968 790 R CB -0.651 29.636 30.300 -0.022 0.000 0.861 790 R HN 0.463 nan 8.270 nan 0.000 0.440 791 G N -0.009 108.787 108.800 -0.006 0.000 2.422 791 G HA2 -0.316 3.625 3.960 -0.032 0.000 0.218 791 G HA3 -0.316 3.625 3.960 -0.032 0.000 0.218 791 G C 1.243 176.168 174.900 0.042 0.000 1.146 791 G CA 0.488 45.575 45.100 -0.020 0.000 0.769 791 G HN 0.360 nan 8.290 nan 0.000 0.547 792 Y N 1.023 121.297 120.300 -0.043 0.000 2.089 792 Y HA -0.132 4.399 4.550 -0.032 0.000 0.282 792 Y C 2.708 178.599 175.900 -0.015 0.000 1.139 792 Y CA 1.562 59.651 58.100 -0.018 0.000 1.123 792 Y CB -0.202 38.250 38.460 -0.014 0.000 0.980 792 Y HN 0.101 nan 8.280 nan 0.000 0.493 793 L N -0.303 121.112 121.223 0.321 0.000 2.012 793 L HA -0.307 4.014 4.340 -0.032 0.000 0.210 793 L C 2.368 179.298 176.870 0.101 0.000 1.073 793 L CA 1.082 56.045 54.840 0.205 0.000 0.748 793 L CB -0.724 41.402 42.059 0.111 0.000 0.891 793 L HN 0.348 nan 8.230 nan 0.000 0.431 794 I N 0.049 120.657 120.570 0.063 0.000 2.127 794 I HA -0.287 3.864 4.170 -0.032 0.000 0.241 794 I C 2.742 178.882 176.117 0.038 0.000 1.075 794 I CA 1.679 63.005 61.300 0.042 0.000 1.334 794 I CB -1.067 36.944 38.000 0.018 0.000 1.040 794 I HN 0.303 nan 8.210 nan 0.000 0.405 795 R N 0.505 120.997 120.500 -0.014 0.000 2.127 795 R HA -0.221 4.100 4.340 -0.032 0.000 0.238 795 R C 2.205 178.497 176.300 -0.013 0.000 1.134 795 R CA 1.302 57.372 56.100 -0.049 0.000 0.975 795 R CB -0.298 29.927 30.300 -0.126 0.000 0.865 795 R HN 0.189 nan 8.270 nan 0.000 0.447 796 K N 1.206 121.585 120.400 -0.036 0.000 2.057 796 K HA -0.079 4.222 4.320 -0.032 0.000 0.207 796 K C 1.738 178.361 176.600 0.039 0.000 1.049 796 K CA 1.831 58.106 56.287 -0.020 0.000 0.931 796 K CB -0.300 32.209 32.500 0.016 0.000 0.714 796 K HN 0.134 nan 8.250 nan 0.000 0.440 797 A N -0.756 122.101 122.820 0.061 0.000 2.119 797 A HA -0.057 4.244 4.320 -0.032 0.000 0.216 797 A C 1.982 179.612 177.584 0.077 0.000 1.152 797 A CA 0.876 52.949 52.037 0.060 0.000 0.708 797 A CB -0.840 18.192 19.000 0.054 0.000 0.805 797 A HN 0.495 nan 8.150 nan 0.000 0.460 798 Y N 0.858 121.144 120.300 -0.022 0.000 2.193 798 Y HA -0.245 4.300 4.550 -0.008 0.000 0.285 798 Y C 2.316 178.203 175.900 -0.021 0.000 1.166 798 Y CA 2.293 60.379 58.100 -0.023 0.000 1.181 798 Y CB 0.024 38.466 38.460 -0.030 0.000 0.976 798 Y HN 0.271 nan 8.280 nan 0.000 0.520 799 K N 0.688 121.087 120.400 -0.001 0.000 2.167 799 K HA -0.173 4.128 4.320 -0.032 0.000 0.203 799 K C 2.203 178.737 176.600 -0.111 0.000 1.052 799 K CA 1.193 57.433 56.287 -0.078 0.000 0.956 799 K CB -0.193 32.311 32.500 0.007 0.000 0.735 799 K HN 0.311 nan 8.250 nan 0.000 0.451 800 K N 0.635 120.992 120.400 -0.071 0.000 2.148 800 K HA -0.121 4.180 4.320 -0.032 0.000 0.204 800 K C 2.038 178.581 176.600 -0.095 0.000 1.050 800 K CA 0.589 56.839 56.287 -0.062 0.000 0.942 800 K CB 0.050 32.531 32.500 -0.031 0.000 0.724 800 K HN 0.018 nan 8.250 nan 0.000 0.446 801 L N 1.804 122.945 121.223 -0.137 0.000 2.093 801 L HA -0.138 4.183 4.340 -0.032 0.000 0.208 801 L C 2.199 178.947 176.870 -0.203 0.000 1.085 801 L CA 1.665 56.408 54.840 -0.162 0.000 0.755 801 L CB -0.465 41.487 42.059 -0.178 0.000 0.904 801 L HN 0.237 nan 8.230 nan 0.000 0.435 802 Q N -1.266 118.362 119.800 -0.287 0.000 2.187 802 Q HA -0.145 4.176 4.340 -0.032 0.000 0.199 802 Q C 1.627 177.544 176.000 -0.138 0.000 0.957 802 Q CA 1.234 56.894 55.803 -0.239 0.000 0.857 802 Q CB -0.037 28.530 28.738 -0.284 0.000 0.929 802 Q HN 0.445 nan 8.270 nan 0.000 0.453 803 D N 0.916 121.246 120.400 -0.117 0.000 2.117 803 D HA -0.137 4.484 4.640 -0.032 0.000 0.198 803 D C 1.808 178.069 176.300 -0.065 0.000 0.982 803 D CA 1.070 55.025 54.000 -0.076 0.000 0.828 803 D CB -0.058 40.706 40.800 -0.061 0.000 0.967 803 D HN 0.277 nan 8.370 nan 0.000 0.464 804 Q N 0.126 119.884 119.800 -0.070 0.000 2.170 804 Q HA -0.086 4.235 4.340 -0.032 0.000 0.203 804 Q C 2.196 178.164 176.000 -0.053 0.000 0.976 804 Q CA 0.632 56.402 55.803 -0.055 0.000 0.858 804 Q CB 0.041 28.748 28.738 -0.052 0.000 0.907 804 Q HN 0.149 nan 8.270 nan 0.000 0.433 805 R N 0.879 121.340 120.500 -0.065 0.000 2.120 805 R HA -0.132 4.189 4.340 -0.032 0.000 0.234 805 R C 1.794 178.066 176.300 -0.046 0.000 1.123 805 R CA 1.075 57.142 56.100 -0.056 0.000 0.975 805 R CB -0.090 30.169 30.300 -0.068 0.000 0.866 805 R HN 0.296 nan 8.270 nan 0.000 0.446 806 I N -0.200 120.341 120.570 -0.048 0.000 2.406 806 I HA -0.072 4.079 4.170 -0.032 0.000 0.249 806 I C 2.453 178.549 176.117 -0.035 0.000 1.122 806 I CA 0.976 62.252 61.300 -0.039 0.000 1.431 806 I CB -0.435 37.541 38.000 -0.040 0.000 1.087 806 I HN 0.292 nan 8.210 nan 0.000 0.424 807 G N 1.331 110.109 108.800 -0.037 0.000 2.480 807 G HA2 -0.283 3.658 3.960 -0.032 0.000 0.216 807 G HA3 -0.283 3.658 3.960 -0.032 0.000 0.216 807 G C 1.601 176.483 174.900 -0.031 0.000 1.200 807 G CA 0.746 45.826 45.100 -0.033 0.000 0.782 807 G HN 0.214 nan 8.290 nan 0.000 0.554 808 L N 1.235 122.440 121.223 -0.030 0.000 2.046 808 L HA -0.005 4.316 4.340 -0.032 0.000 0.208 808 L C 3.008 179.864 176.870 -0.023 0.000 1.077 808 L CA 2.304 57.129 54.840 -0.025 0.000 0.747 808 L CB -0.865 41.180 42.059 -0.024 0.000 0.896 808 L HN 0.212 nan 8.230 nan 0.000 0.432 809 S N -1.163 114.523 115.700 -0.024 0.000 2.370 809 S HA -0.181 4.270 4.470 -0.032 0.000 0.226 809 S C 2.017 176.604 174.600 -0.022 0.000 1.033 809 S CA 1.449 59.636 58.200 -0.021 0.000 1.011 809 S CB -0.500 62.686 63.200 -0.023 0.000 0.852 809 S HN 0.346 nan 8.310 nan 0.000 0.457 810 V N 1.808 121.707 119.914 -0.025 0.000 2.343 810 V HA -0.159 3.942 4.120 -0.032 0.000 0.247 810 V C 2.022 178.100 176.094 -0.027 0.000 1.051 810 V CA 1.496 63.781 62.300 -0.026 0.000 1.036 810 V CB -0.636 31.170 31.823 -0.029 0.000 0.654 810 V HN 0.437 nan 8.190 nan 0.000 0.451 811 I N -0.499 120.055 120.570 -0.028 0.000 2.163 811 I HA -0.280 3.871 4.170 -0.032 0.000 0.240 811 I C 2.678 178.784 176.117 -0.018 0.000 1.081 811 I CA 1.590 62.872 61.300 -0.030 0.000 1.353 811 I CB -0.397 37.584 38.000 -0.032 0.000 1.054 811 I HN 0.314 nan 8.210 nan 0.000 0.407 812 Q N 0.208 120.002 119.800 -0.011 0.000 2.084 812 Q HA -0.258 4.063 4.340 -0.032 0.000 0.202 812 Q C 2.328 178.331 176.000 0.005 0.000 0.978 812 Q CA 1.649 57.453 55.803 0.001 0.000 0.844 812 Q CB -0.269 28.468 28.738 -0.001 0.000 0.898 812 Q HN 0.382 nan 8.270 nan 0.000 0.426 813 R N 0.669 121.167 120.500 -0.004 0.000 2.081 813 R HA -0.126 4.195 4.340 -0.032 0.000 0.235 813 R C 1.774 178.075 176.300 0.002 0.000 1.131 813 R CA 1.549 57.646 56.100 -0.005 0.000 0.960 813 R CB -0.017 30.275 30.300 -0.014 0.000 0.856 813 R HN 0.266 nan 8.270 nan 0.000 0.436 814 N N 0.439 119.137 118.700 -0.003 0.000 2.216 814 N HA -0.109 4.612 4.740 -0.032 0.000 0.183 814 N C 1.921 177.458 175.510 0.045 0.000 1.017 814 N CA 1.392 54.443 53.050 0.001 0.000 0.861 814 N CB -0.041 38.429 38.487 -0.028 0.000 0.986 814 N HN 0.295 nan 8.380 nan 0.000 0.428 815 I N 1.255 121.853 120.570 0.046 0.000 2.286 815 I HA -0.197 3.954 4.170 -0.032 0.000 0.248 815 I C 2.428 178.675 176.117 0.216 0.000 1.115 815 I CA 0.888 62.271 61.300 0.138 0.000 1.392 815 I CB -0.077 37.977 38.000 0.090 0.000 1.065 815 I HN 0.045 nan 8.210 nan 0.000 0.418 816 R N 0.501 121.064 120.500 0.105 0.000 2.115 816 R HA -0.111 4.210 4.340 -0.032 0.000 0.230 816 R C 2.264 178.591 176.300 0.045 0.000 1.111 816 R CA 0.884 57.024 56.100 0.066 0.000 0.976 816 R CB -0.063 30.252 30.300 0.025 0.000 0.870 816 R HN 0.248 nan 8.270 nan 0.000 0.445 817 K N -0.248 120.180 120.400 0.047 0.000 2.057 817 K HA -0.176 4.125 4.320 -0.032 0.000 0.206 817 K C 1.681 178.298 176.600 0.028 0.000 1.050 817 K CA 0.948 57.237 56.287 0.003 0.000 0.935 817 K CB -0.392 32.102 32.500 -0.010 0.000 0.715 817 K HN 0.260 nan 8.250 nan 0.000 0.439 818 W N 2.481 123.714 121.300 -0.112 0.000 2.318 818 W HA -0.195 4.447 4.660 -0.030 0.000 0.313 818 W C 1.732 178.186 176.519 -0.108 0.000 1.221 818 W CA 1.446 58.715 57.345 -0.126 0.000 1.266 818 W CB -0.532 28.876 29.460 -0.086 0.000 1.150 818 W HN -0.064 nan 8.180 nan 0.000 0.496 819 L N -0.349 120.809 121.223 -0.109 0.000 1.989 819 L HA -0.282 4.039 4.340 -0.032 0.000 0.211 819 L C 2.364 179.094 176.870 -0.234 0.000 1.071 819 L CA 1.658 56.317 54.840 -0.301 0.000 0.749 819 L CB -1.550 40.445 42.059 -0.108 0.000 0.890 819 L HN -0.139 nan 8.230 nan 0.000 0.431 820 V N 0.022 119.853 119.914 -0.139 0.000 2.332 820 V HA -0.292 3.809 4.120 -0.032 0.000 0.248 820 V C 2.392 178.410 176.094 -0.127 0.000 1.055 820 V CA 1.748 63.977 62.300 -0.118 0.000 1.038 820 V CB -0.453 31.300 31.823 -0.116 0.000 0.651 820 V HN 0.350 nan 8.190 nan 0.000 0.450 821 L N -0.002 121.103 121.223 -0.198 0.000 2.131 821 L HA -0.076 4.245 4.340 -0.032 0.000 0.210 821 L C 2.434 179.171 176.870 -0.221 0.000 1.092 821 L CA 1.828 56.528 54.840 -0.234 0.000 0.759 821 L CB -0.718 41.091 42.059 -0.416 0.000 0.903 821 L HN 0.119 nan 8.230 nan 0.000 0.435 822 R N -0.416 119.906 120.500 -0.296 0.000 2.189 822 R HA -0.031 4.290 4.340 -0.032 0.000 0.218 822 R C 1.446 177.767 176.300 0.034 0.000 1.074 822 R CA 0.983 56.969 56.100 -0.189 0.000 0.991 822 R CB -0.812 29.230 30.300 -0.430 0.000 0.883 822 R HN 0.484 nan 8.270 nan 0.000 0.457 823 N N -0.789 117.935 118.700 0.039 0.000 2.336 823 N HA -0.052 4.669 4.740 -0.032 0.000 0.189 823 N C -0.806 174.850 175.510 0.243 0.000 1.113 823 N CA -0.222 52.886 53.050 0.097 0.000 0.858 823 N CB 0.237 38.745 38.487 0.036 0.000 0.970 823 N HN 0.041 nan 8.380 nan 0.000 0.471 824 W N 1.752 123.115 121.300 0.105 0.000 2.322 824 W HA 0.247 4.890 4.660 -0.029 0.000 0.307 824 W C 0.996 177.632 176.519 0.195 0.000 1.220 824 W CA -0.628 56.817 57.345 0.167 0.000 1.210 824 W CB 0.777 30.371 29.460 0.223 0.000 1.223 824 W HN 0.053 nan 8.180 nan 0.000 0.511 825 Q N 3.051 122.831 119.800 -0.033 0.000 2.096 825 Q HA -0.226 4.096 4.340 -0.032 0.000 0.204 825 Q C 1.865 177.575 176.000 -0.484 0.000 0.982 825 Q CA 2.040 57.688 55.803 -0.258 0.000 0.850 825 Q CB -0.474 28.073 28.738 -0.319 0.000 0.901 825 Q HN 0.804 nan 8.270 nan 0.000 0.422 826 W N -0.436 120.342 121.300 -0.869 0.000 2.402 826 W HA -0.156 4.485 4.660 -0.033 0.000 0.286 826 W C 2.211 178.436 176.519 -0.489 0.000 1.221 826 W CA 0.295 57.118 57.345 -0.870 0.000 1.257 826 W CB -0.483 28.064 29.460 -1.522 0.000 1.120 826 W HN 0.328 nan 8.180 nan 0.000 0.551 827 W N 1.720 122.896 121.300 -0.206 0.000 2.409 827 W HA -0.148 4.496 4.660 -0.027 0.000 0.299 827 W C 1.563 178.157 176.519 0.125 0.000 1.203 827 W CA 1.373 58.813 57.345 0.158 0.000 1.298 827 W CB -0.283 29.399 29.460 0.370 0.000 1.127 827 W HN -0.116 nan 8.180 nan 0.000 0.528 828 K N 0.337 120.766 120.400 0.048 0.000 2.057 828 K HA -0.234 4.067 4.320 -0.032 0.000 0.207 828 K C 1.948 178.457 176.600 -0.152 0.000 1.049 828 K CA 1.579 57.836 56.287 -0.050 0.000 0.931 828 K CB -0.864 31.633 32.500 -0.005 0.000 0.714 828 K HN 0.112 nan 8.250 nan 0.000 0.440 829 L N 0.558 121.683 121.223 -0.164 0.000 2.131 829 L HA -0.185 4.136 4.340 -0.032 0.000 0.210 829 L C 2.139 178.948 176.870 -0.102 0.000 1.092 829 L CA 1.632 56.377 54.840 -0.159 0.000 0.759 829 L CB -0.691 41.232 42.059 -0.227 0.000 0.903 829 L HN 0.131 nan 8.230 nan 0.000 0.435 830 Y N -0.145 119.982 120.300 -0.289 0.000 2.163 830 Y HA -0.168 4.363 4.550 -0.032 0.000 0.288 830 Y C 2.704 178.379 175.900 -0.376 0.000 1.136 830 Y CA 1.560 59.464 58.100 -0.328 0.000 1.147 830 Y CB -0.664 37.531 38.460 -0.441 0.000 0.987 830 Y HN 0.243 nan 8.280 nan 0.000 0.509 831 S N 0.092 115.468 115.700 -0.540 0.000 2.359 831 S HA -0.232 4.219 4.470 -0.032 0.000 0.223 831 S C 1.964 176.383 174.600 -0.300 0.000 1.039 831 S CA 1.999 59.917 58.200 -0.471 0.000 1.042 831 S CB -0.716 62.284 63.200 -0.334 0.000 0.915 831 S HN 0.530 nan 8.310 nan 0.000 0.439 832 K N 0.685 120.955 120.400 -0.216 0.000 2.668 832 K HA 0.344 4.645 4.320 -0.032 0.000 0.204 832 K C 1.001 177.513 176.600 -0.147 0.000 1.016 832 K CA 0.620 56.817 56.287 -0.150 0.000 1.131 832 K CB -0.682 31.750 32.500 -0.113 0.000 0.891 832 K HN 0.320 nan 8.250 nan 0.000 0.499 833 V N -1.306 118.488 119.914 -0.200 0.000 3.332 833 V HA 0.082 4.183 4.120 -0.032 0.000 0.263 833 V C 2.072 178.045 176.094 -0.203 0.000 1.562 833 V CA 0.367 62.569 62.300 -0.163 0.000 1.040 833 V CB 0.799 32.552 31.823 -0.117 0.000 0.857 833 V HN 0.562 nan 8.190 nan 0.000 0.428 834 K N 1.214 121.418 120.400 -0.327 0.000 2.097 834 K HA -0.156 4.145 4.320 -0.032 0.000 0.206 834 K C -0.522 175.971 176.600 -0.178 0.000 1.049 834 K CA 1.907 58.000 56.287 -0.323 0.000 0.933 834 K CB -0.711 31.520 32.500 -0.449 0.000 0.717 834 K HN 0.380 nan 8.250 nan 0.000 0.442 835 P HA -0.169 nan 4.420 nan 0.000 0.215 835 P C 1.001 178.257 177.300 -0.073 0.000 1.157 835 P CA 1.346 64.390 63.100 -0.093 0.000 0.868 835 P CB -0.161 31.489 31.700 -0.083 0.000 0.788 836 L N -3.445 117.734 121.223 -0.074 0.000 2.642 836 L HA 0.008 4.329 4.340 -0.032 0.000 0.236 836 L C 0.979 177.821 176.870 -0.047 0.000 1.169 836 L CA 0.515 55.323 54.840 -0.055 0.000 0.851 836 L CB -1.352 40.675 42.059 -0.053 0.000 0.968 836 L HN -0.048 nan 8.230 nan 0.000 0.453 837 L N 0.000 121.189 121.223 -0.056 0.000 0.000 837 L HA 0.000 4.321 4.340 -0.032 0.000 0.000 837 L CA 0.000 54.815 54.840 -0.042 0.000 0.000 837 L CB 0.000 42.028 42.059 -0.051 0.000 0.000 837 L HN 0.000 nan 8.230 nan 0.000 0.000