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 2cjf_1_E DATA FIRST_RESID 802 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 802 R HA 0.000 nan 4.340 nan 0.000 0.208 802 R C 0.000 176.313 176.300 0.021 0.000 0.893 802 R CA 0.000 56.111 56.100 0.018 0.000 0.921 802 R CB 0.000 30.311 30.300 0.018 0.000 0.687 803 S N 0.972 116.681 115.700 0.015 0.000 2.726 803 S HA 0.450 4.920 4.470 0.000 0.000 0.308 803 S C 0.597 175.209 174.600 0.019 0.000 1.115 803 S CA -0.811 57.400 58.200 0.019 0.000 0.965 803 S CB 1.595 64.805 63.200 0.017 0.000 1.145 803 S HN 0.477 nan 8.310 nan 0.000 0.532 804 L N 1.464 122.704 121.223 0.028 0.000 2.027 804 L HA 0.145 4.485 4.340 0.000 0.000 0.206 804 L C 2.912 179.796 176.870 0.023 0.000 1.074 804 L CA 2.409 57.269 54.840 0.033 0.000 0.745 804 L CB -1.481 40.606 42.059 0.046 0.000 0.898 804 L HN 0.980 nan 8.230 nan 0.000 0.433 805 A N -0.182 122.649 122.820 0.019 0.000 1.859 805 A HA -0.272 4.048 4.320 0.000 0.000 0.217 805 A C 2.047 179.632 177.584 0.001 0.000 1.198 805 A CA 2.323 54.367 52.037 0.011 0.000 0.629 805 A CB -0.812 18.195 19.000 0.011 0.000 0.830 805 A HN 0.584 nan 8.150 nan 0.000 0.446 806 N N -0.163 118.535 118.700 -0.002 0.000 2.354 806 N HA 0.216 4.956 4.740 0.000 0.000 0.179 806 N C 0.343 175.834 175.510 -0.032 0.000 1.021 806 N CA 1.125 54.166 53.050 -0.014 0.000 0.887 806 N CB -0.201 38.279 38.487 -0.011 0.000 0.974 806 N HN 0.569 nan 8.380 nan 0.000 0.437 807 A N 0.652 123.453 122.820 -0.032 0.000 2.549 807 A HA 0.578 4.898 4.320 0.000 0.000 0.297 807 A C -2.732 174.823 177.584 -0.048 0.000 1.061 807 A CA -1.313 50.681 52.037 -0.072 0.000 0.690 807 A CB 1.855 20.809 19.000 -0.076 0.000 1.287 807 A HN -0.178 nan 8.150 nan 0.000 0.402 808 P HA 0.365 nan 4.420 nan 0.000 0.273 808 P C -0.624 176.746 177.300 0.117 0.000 1.250 808 P CA -0.055 63.051 63.100 0.009 0.000 0.793 808 P CB 0.543 32.249 31.700 0.011 0.000 1.011 809 I N 1.034 121.690 120.570 0.143 0.000 2.325 809 I HA 0.184 4.354 4.170 0.000 0.000 0.291 809 I C 1.033 177.257 176.117 0.178 0.000 1.019 809 I CA -0.718 60.669 61.300 0.146 0.000 1.302 809 I CB 0.641 38.705 38.000 0.107 0.000 1.401 809 I HN 0.238 nan 8.210 nan 0.000 0.485 810 M N 8.444 128.121 119.600 0.129 0.000 2.307 810 M HA 0.287 4.767 4.480 0.000 0.000 0.346 810 M C -0.745 175.542 176.300 -0.022 0.000 1.552 810 M CA 0.708 55.977 55.300 -0.052 0.000 1.116 810 M CB -0.139 32.302 32.600 -0.266 0.000 1.889 810 M HN 0.326 nan 8.290 nan 0.000 0.460 811 I N 7.016 127.565 120.570 -0.034 0.000 2.355 811 I HA 0.332 4.502 4.170 0.000 0.000 0.288 811 I C -0.952 175.020 176.117 -0.241 0.000 0.999 811 I CA -0.478 60.788 61.300 -0.057 0.000 1.163 811 I CB 0.718 38.766 38.000 0.078 0.000 1.316 811 I HN 0.557 nan 8.210 nan 0.000 0.454 812 L N 6.686 127.821 121.223 -0.146 0.000 2.329 812 L HA 0.558 4.898 4.340 0.000 0.000 0.279 812 L C -0.413 176.407 176.870 -0.084 0.000 1.014 812 L CA -0.607 54.168 54.840 -0.110 0.000 0.814 812 L CB 1.622 43.683 42.059 0.003 0.000 1.257 812 L HN 0.598 nan 8.230 nan 0.000 0.424 813 N N 1.369 120.027 118.700 -0.071 0.000 2.249 813 N HA 0.466 5.206 4.740 0.000 0.000 0.296 813 N C -0.264 175.279 175.510 0.055 0.000 1.051 813 N CA -0.288 52.754 53.050 -0.014 0.000 0.815 813 N CB 2.857 41.299 38.487 -0.075 0.000 1.487 813 N HN 0.757 nan 8.380 nan 0.000 0.475 814 G N 0.985 109.814 108.800 0.048 0.000 2.641 814 G HA2 0.495 4.455 3.960 0.000 0.000 0.239 814 G HA3 0.495 4.455 3.960 0.000 0.000 0.239 814 G C -2.679 172.205 174.900 -0.026 0.000 1.402 814 G CA -0.966 44.164 45.100 0.049 0.000 1.046 814 G HN 0.264 nan 8.290 nan 0.000 0.565 815 P HA 0.148 nan 4.420 nan 0.000 0.271 815 P C -0.143 177.076 177.300 -0.134 0.000 1.216 815 P CA 0.003 63.000 63.100 -0.172 0.000 0.776 815 P CB 0.893 32.378 31.700 -0.359 0.000 0.881 816 N N 0.099 118.743 118.700 -0.094 0.000 2.967 816 N HA -0.152 4.588 4.740 0.000 0.000 0.212 816 N C 0.877 176.341 175.510 -0.075 0.000 0.884 816 N CA 0.840 53.838 53.050 -0.086 0.000 1.030 816 N CB -1.597 36.824 38.487 -0.110 0.000 1.018 816 N HN 0.373 nan 8.380 nan 0.000 0.596 817 L N 2.078 123.269 121.223 -0.052 0.000 2.376 817 L HA -0.050 4.290 4.340 0.000 0.000 0.219 817 L C 2.276 179.151 176.870 0.009 0.000 1.133 817 L CA 1.095 55.920 54.840 -0.025 0.000 0.816 817 L CB -0.442 41.628 42.059 0.018 0.000 0.933 817 L HN 0.333 nan 8.230 nan 0.000 0.449 818 N N 1.526 120.236 118.700 0.017 0.000 2.132 818 N HA -0.258 4.482 4.740 0.000 0.000 0.191 818 N C 1.458 176.975 175.510 0.011 0.000 1.015 818 N CA 1.727 54.795 53.050 0.030 0.000 0.864 818 N CB -0.542 37.967 38.487 0.035 0.000 1.006 818 N HN 0.414 nan 8.380 nan 0.000 0.430 819 L N 0.313 121.529 121.223 -0.011 0.000 2.627 819 L HA 0.214 4.554 4.340 0.000 0.000 0.232 819 L C 0.469 177.327 176.870 -0.020 0.000 1.150 819 L CA -0.685 54.145 54.840 -0.015 0.000 0.917 819 L CB -0.275 41.769 42.059 -0.024 0.000 1.104 819 L HN 0.087 nan 8.230 nan 0.000 0.445 820 L N 1.208 122.419 121.223 -0.021 0.000 2.615 820 L HA 0.072 4.412 4.340 0.000 0.000 0.284 820 L C 1.344 178.219 176.870 0.008 0.000 1.237 820 L CA 1.521 56.353 54.840 -0.014 0.000 0.905 820 L CB 0.212 42.273 42.059 0.004 0.000 1.149 820 L HN 0.387 nan 8.230 nan 0.000 0.499 821 G N 2.834 111.652 108.800 0.030 0.000 2.234 821 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 821 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 821 G C 0.904 175.821 174.900 0.029 0.000 0.987 821 G CA 0.659 45.780 45.100 0.035 0.000 0.625 821 G HN 0.650 nan 8.290 nan 0.000 0.532 822 Q N -0.305 119.507 119.800 0.021 0.000 2.444 822 Q HA 0.310 4.650 4.340 0.000 0.000 0.206 822 Q C 0.931 176.948 176.000 0.028 0.000 0.948 822 Q CA 1.046 56.861 55.803 0.019 0.000 0.946 822 Q CB 0.173 28.916 28.738 0.010 0.000 1.027 822 Q HN 0.862 nan 8.270 nan 0.000 0.513 823 R N -2.300 118.228 120.500 0.047 0.000 3.231 823 R HA -0.008 4.332 4.340 0.000 0.000 0.279 823 R C -1.598 174.767 176.300 0.108 0.000 0.990 823 R CA -0.764 55.372 56.100 0.061 0.000 0.879 823 R CB -0.445 29.883 30.300 0.047 0.000 1.289 823 R HN 0.088 nan 8.270 nan 0.000 0.529 824 Q N -0.824 119.033 119.800 0.096 0.000 2.423 824 Q HA -0.145 4.195 4.340 0.000 0.000 0.368 824 Q C -1.658 174.411 176.000 0.115 0.000 1.371 824 Q CA 0.858 56.723 55.803 0.103 0.000 1.106 824 Q CB -0.994 27.818 28.738 0.124 0.000 1.263 824 Q HN 0.620 nan 8.270 nan 0.000 0.325 825 P HA -0.083 nan 4.420 nan 0.000 0.229 825 P C 0.342 177.655 177.300 0.021 0.000 1.160 825 P CA 1.208 64.346 63.100 0.064 0.000 0.777 825 P CB 0.237 31.965 31.700 0.046 0.000 0.814 826 E N -0.032 120.167 120.200 -0.001 0.000 2.118 826 E HA -0.147 4.203 4.350 0.000 0.000 0.195 826 E C 1.852 178.401 176.600 -0.084 0.000 0.992 826 E CA 1.196 57.577 56.400 -0.032 0.000 0.804 826 E CB -0.873 28.808 29.700 -0.032 0.000 0.741 826 E HN 0.329 nan 8.360 nan 0.000 0.458 827 I N -1.757 118.727 120.570 -0.143 0.000 2.927 827 I HA -0.038 4.132 4.170 0.000 0.000 0.268 827 I C 0.985 176.744 176.117 -0.596 0.000 1.153 827 I CA 0.576 61.651 61.300 -0.374 0.000 1.459 827 I CB 0.283 38.019 38.000 -0.439 0.000 1.149 827 I HN 0.043 nan 8.210 nan 0.000 0.443 828 Y N 0.735 121.050 120.300 0.026 0.000 2.500 828 Y HA 0.483 5.033 4.550 0.000 0.000 0.246 828 Y C 1.175 177.097 175.900 0.036 0.000 1.146 828 Y CA 0.091 58.214 58.100 0.038 0.000 1.230 828 Y CB 0.597 39.084 38.460 0.045 0.000 1.214 828 Y HN 0.140 nan 8.280 nan 0.000 0.526 829 G N 0.961 109.831 108.800 0.115 0.000 2.760 829 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 829 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 829 G C 0.508 175.458 174.900 0.083 0.000 1.359 829 G CA -0.002 45.147 45.100 0.081 0.000 0.861 829 G HN 0.543 nan 8.290 nan 0.000 0.541 830 S N -0.868 114.863 115.700 0.050 0.000 2.666 830 S HA 0.333 4.803 4.470 0.000 0.000 0.239 830 S C 0.141 174.753 174.600 0.021 0.000 1.031 830 S CA 0.792 59.014 58.200 0.037 0.000 1.015 830 S CB 0.432 63.648 63.200 0.026 0.000 0.981 830 S HN 0.695 nan 8.310 nan 0.000 0.547 831 D N 3.832 124.242 120.400 0.016 0.000 2.400 831 D HA 0.259 4.899 4.640 0.000 0.000 0.238 831 D C 0.865 177.162 176.300 -0.006 0.000 1.157 831 D CA 0.635 54.631 54.000 -0.006 0.000 0.889 831 D CB 0.983 41.771 40.800 -0.020 0.000 1.199 831 D HN 0.508 nan 8.370 nan 0.000 0.436 832 T N -1.292 113.246 114.554 -0.027 0.000 2.824 832 T HA 0.186 4.536 4.350 0.000 0.000 0.277 832 T C 1.229 175.900 174.700 -0.049 0.000 0.975 832 T CA -0.869 61.215 62.100 -0.027 0.000 0.966 832 T CB 0.767 69.617 68.868 -0.031 0.000 1.054 832 T HN 0.157 nan 8.240 nan 0.000 0.533 833 L N 1.170 122.379 121.223 -0.024 0.000 2.046 833 L HA 0.101 4.441 4.340 0.000 0.000 0.208 833 L C 2.793 179.595 176.870 -0.113 0.000 1.077 833 L CA 2.280 57.119 54.840 -0.001 0.000 0.747 833 L CB -1.504 40.611 42.059 0.093 0.000 0.896 833 L HN 0.932 nan 8.230 nan 0.000 0.432 834 A N -0.671 122.082 122.820 -0.110 0.000 1.883 834 A HA -0.263 4.057 4.320 0.000 0.000 0.217 834 A C 2.012 179.462 177.584 -0.223 0.000 1.186 834 A CA 2.060 53.992 52.037 -0.175 0.000 0.624 834 A CB -0.905 18.035 19.000 -0.100 0.000 0.822 834 A HN 0.543 nan 8.150 nan 0.000 0.444 835 D N -0.187 120.118 120.400 -0.158 0.000 2.104 835 D HA -0.127 4.513 4.640 0.000 0.000 0.194 835 D C 2.139 178.312 176.300 -0.213 0.000 0.994 835 D CA 1.628 55.538 54.000 -0.150 0.000 0.830 835 D CB -0.679 40.064 40.800 -0.095 0.000 0.959 835 D HN 0.229 nan 8.370 nan 0.000 0.452 836 V N 1.216 120.978 119.914 -0.253 0.000 2.252 836 V HA -0.287 3.833 4.120 0.000 0.000 0.249 836 V C 2.510 178.308 176.094 -0.493 0.000 1.056 836 V CA 2.135 64.222 62.300 -0.355 0.000 1.022 836 V CB -0.613 30.958 31.823 -0.421 0.000 0.641 836 V HN 0.236 nan 8.190 nan 0.000 0.445 837 E N 0.272 119.962 120.200 -0.851 0.000 2.055 837 E HA -0.349 4.001 4.350 0.000 0.000 0.209 837 E C 2.226 178.512 176.600 -0.523 0.000 1.036 837 E CA 2.051 57.721 56.400 -1.218 0.000 0.849 837 E CB -0.444 28.467 29.700 -1.315 0.000 0.767 837 E HN 0.522 nan 8.360 nan 0.000 0.461 838 A N 0.986 123.589 122.820 -0.360 0.000 1.896 838 A HA -0.275 4.045 4.320 0.000 0.000 0.220 838 A C 2.327 179.823 177.584 -0.146 0.000 1.206 838 A CA 2.151 54.067 52.037 -0.202 0.000 0.647 838 A CB -1.154 17.751 19.000 -0.157 0.000 0.828 838 A HN 0.425 nan 8.150 nan 0.000 0.455 839 L N -0.990 120.143 121.223 -0.150 0.000 2.043 839 L HA -0.317 4.023 4.340 0.000 0.000 0.212 839 L C 2.787 179.626 176.870 -0.051 0.000 1.075 839 L CA 1.827 56.612 54.840 -0.092 0.000 0.752 839 L CB -0.693 41.306 42.059 -0.100 0.000 0.891 839 L HN 0.594 nan 8.230 nan 0.000 0.432 840 C N -1.736 117.521 119.300 -0.072 0.000 2.466 840 C HA -0.065 4.395 4.460 0.000 0.000 0.278 840 C C 2.780 177.782 174.990 0.020 0.000 1.288 840 C CA -0.034 58.996 59.018 0.020 0.000 1.722 840 C CB -0.381 27.421 27.740 0.104 0.000 2.017 840 C HN 0.325 nan 8.230 nan 0.000 0.488 841 V N 1.633 121.526 119.914 -0.036 0.000 2.255 841 V HA -0.302 3.818 4.120 0.000 0.000 0.247 841 V C 2.571 178.667 176.094 0.003 0.000 1.051 841 V CA 2.438 64.727 62.300 -0.018 0.000 1.018 841 V CB -0.722 31.069 31.823 -0.054 0.000 0.641 841 V HN 0.597 nan 8.190 nan 0.000 0.445 842 K N 0.234 120.626 120.400 -0.012 0.000 2.034 842 K HA -0.260 4.060 4.320 0.000 0.000 0.214 842 K C 2.118 178.746 176.600 0.047 0.000 1.051 842 K CA 2.098 58.388 56.287 0.006 0.000 0.931 842 K CB -0.489 32.005 32.500 -0.010 0.000 0.715 842 K HN 0.425 nan 8.250 nan 0.000 0.446 843 A N 0.459 123.316 122.820 0.063 0.000 1.972 843 A HA -0.053 4.267 4.320 0.000 0.000 0.219 843 A C 2.263 179.954 177.584 0.179 0.000 1.169 843 A CA 1.833 53.944 52.037 0.123 0.000 0.635 843 A CB -0.708 18.350 19.000 0.096 0.000 0.810 843 A HN 0.536 nan 8.150 nan 0.000 0.446 844 A N -0.322 122.571 122.820 0.122 0.000 1.930 844 A HA 0.317 4.637 4.320 0.000 0.000 0.215 844 A C 2.460 180.118 177.584 0.123 0.000 1.176 844 A CA 1.559 53.673 52.037 0.128 0.000 0.632 844 A CB -0.890 18.166 19.000 0.093 0.000 0.819 844 A HN 0.959 nan 8.150 nan 0.000 0.445 845 A N 0.278 123.145 122.820 0.078 0.000 1.908 845 A HA 0.092 4.412 4.320 0.000 0.000 0.218 845 A C 2.437 180.034 177.584 0.022 0.000 1.181 845 A CA 2.089 54.151 52.037 0.041 0.000 0.627 845 A CB -1.063 17.948 19.000 0.018 0.000 0.818 845 A HN 1.149 nan 8.150 nan 0.000 0.445 846 A N -2.002 120.840 122.820 0.037 0.000 2.131 846 A HA -0.166 4.154 4.320 0.000 0.000 0.220 846 A C 1.609 178.996 177.584 -0.329 0.000 1.158 846 A CA 1.566 53.547 52.037 -0.094 0.000 0.665 846 A CB -0.607 18.380 19.000 -0.022 0.000 0.795 846 A HN 0.714 nan 8.150 nan 0.000 0.460 847 H N -2.438 116.648 119.070 0.027 0.000 3.052 847 H HA 0.303 4.859 4.556 0.000 0.000 0.257 847 H C 1.126 176.469 175.328 0.024 0.000 1.193 847 H CA 0.389 56.454 56.048 0.029 0.000 1.072 847 H CB 0.386 30.171 29.762 0.039 0.000 1.685 847 H HN 0.619 nan 8.280 nan 0.000 0.630 848 G N 1.027 109.866 108.800 0.065 0.000 2.165 848 G HA2 -0.162 3.798 3.960 0.000 0.000 0.226 848 G HA3 -0.162 3.798 3.960 0.000 0.000 0.226 848 G C 0.353 175.285 174.900 0.054 0.000 1.035 848 G CA 0.100 45.227 45.100 0.045 0.000 0.744 848 G HN 0.727 nan 8.290 nan 0.000 0.501 849 G N -1.514 107.325 108.800 0.064 0.000 2.725 849 G HA2 1.049 5.009 3.960 0.000 0.000 0.288 849 G HA3 1.049 5.009 3.960 0.000 0.000 0.288 849 G C -0.305 174.624 174.900 0.049 0.000 1.399 849 G CA 0.664 45.800 45.100 0.059 0.000 0.859 849 G HN 1.484 nan 8.290 nan 0.000 0.479 850 T N -2.872 111.708 114.554 0.045 0.000 2.864 850 T HA 0.829 5.179 4.350 0.000 0.000 0.289 850 T C -0.369 174.369 174.700 0.063 0.000 1.082 850 T CA -0.256 61.869 62.100 0.042 0.000 1.009 850 T CB 1.392 70.272 68.868 0.020 0.000 1.234 850 T HN 1.865 nan 8.240 nan 0.000 0.526 851 V N -1.791 118.165 119.914 0.071 0.000 3.130 851 V HA 0.891 5.011 4.120 0.000 0.000 0.310 851 V C -2.036 174.129 176.094 0.120 0.000 1.158 851 V CA -0.895 61.471 62.300 0.111 0.000 1.029 851 V CB 2.087 33.990 31.823 0.133 0.000 1.057 851 V HN 1.090 nan 8.190 nan 0.000 0.436 852 D N 1.466 121.953 120.400 0.145 0.000 2.476 852 D HA 0.430 5.070 4.640 0.000 0.000 0.251 852 D C -1.783 174.555 176.300 0.062 0.000 1.291 852 D CA -0.099 53.965 54.000 0.107 0.000 0.939 852 D CB 1.490 42.403 40.800 0.187 0.000 1.221 852 D HN 0.660 nan 8.370 nan 0.000 0.567 853 F N 4.172 124.074 119.950 -0.080 0.000 2.426 853 F HA 0.590 5.117 4.527 -0.000 0.000 0.348 853 F C -0.487 175.235 175.800 -0.129 0.000 1.124 853 F CA -0.424 57.529 58.000 -0.077 0.000 1.008 853 F CB 0.814 39.777 39.000 -0.062 0.000 1.139 853 F HN 0.179 nan 8.300 nan 0.000 0.452 854 R N 4.105 124.281 120.500 -0.540 0.000 2.808 854 R HA 0.442 4.782 4.340 0.000 0.000 0.272 854 R C -1.589 174.561 176.300 -0.250 0.000 0.995 854 R CA -1.205 54.664 56.100 -0.384 0.000 0.917 854 R CB 2.439 32.327 30.300 -0.686 0.000 1.217 854 R HN 0.535 nan 8.270 nan 0.000 0.471 855 Q N 1.320 121.146 119.800 0.043 0.000 2.331 855 Q HA 0.462 4.802 4.340 0.000 0.000 0.272 855 Q C -1.767 174.466 176.000 0.390 0.000 1.062 855 Q CA -0.262 55.636 55.803 0.158 0.000 0.806 855 Q CB 2.686 31.486 28.738 0.103 0.000 1.312 855 Q HN 0.629 nan 8.270 nan 0.000 0.431 856 S N 2.663 118.541 115.700 0.296 0.000 2.543 856 S HA 0.350 4.820 4.470 0.000 0.000 0.271 856 S C -0.045 174.605 174.600 0.083 0.000 1.148 856 S CA -0.518 57.790 58.200 0.180 0.000 0.914 856 S CB 0.869 64.056 63.200 -0.020 0.000 1.096 856 S HN 0.662 nan 8.310 nan 0.000 0.471 857 N N 2.277 120.975 118.700 -0.002 0.000 2.443 857 N HA -0.033 4.707 4.740 0.000 0.000 0.184 857 N C -0.117 175.301 175.510 -0.153 0.000 1.037 857 N CA 0.997 53.970 53.050 -0.128 0.000 0.896 857 N CB -0.306 38.010 38.487 -0.285 0.000 0.959 857 N HN 0.621 nan 8.380 nan 0.000 0.442 858 H N 0.228 119.317 119.070 0.031 0.000 2.541 858 H HA 0.097 4.653 4.556 0.000 0.000 0.316 858 H C 0.879 176.110 175.328 -0.161 0.000 1.043 858 H CA -0.316 55.700 56.048 -0.052 0.000 1.232 858 H CB 1.779 31.453 29.762 -0.146 0.000 1.406 858 H HN 0.202 nan 8.280 nan 0.000 0.469 859 E N 3.318 123.377 120.200 -0.235 0.000 2.086 859 E HA -0.181 4.169 4.350 0.000 0.000 0.200 859 E C 1.909 178.318 176.600 -0.319 0.000 1.012 859 E CA 1.606 57.677 56.400 -0.548 0.000 0.812 859 E CB -0.105 29.104 29.700 -0.818 0.000 0.743 859 E HN 0.891 nan 8.360 nan 0.000 0.453 860 G N 0.288 108.944 108.800 -0.240 0.000 2.448 860 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 860 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 860 G C 1.375 176.090 174.900 -0.309 0.000 1.135 860 G CA 0.699 45.655 45.100 -0.240 0.000 0.784 860 G HN 0.424 nan 8.290 nan 0.000 0.543 861 E N 0.127 120.103 120.200 -0.373 0.000 2.072 861 E HA -0.020 4.330 4.350 0.000 0.000 0.190 861 E C 2.392 178.478 176.600 -0.856 0.000 0.982 861 E CA 0.241 56.246 56.400 -0.658 0.000 0.803 861 E CB -0.214 29.014 29.700 -0.788 0.000 0.755 861 E HN 0.399 nan 8.360 nan 0.000 0.453 862 L N 0.518 121.406 121.223 -0.558 0.000 2.051 862 L HA -0.245 4.095 4.340 0.000 0.000 0.214 862 L C 2.542 179.289 176.870 -0.205 0.000 1.076 862 L CA 1.047 55.736 54.840 -0.251 0.000 0.758 862 L CB -0.505 41.494 42.059 -0.099 0.000 0.890 862 L HN 0.121 nan 8.230 nan 0.000 0.433 863 V N -0.383 119.355 119.914 -0.294 0.000 2.295 863 V HA -0.307 3.813 4.120 0.000 0.000 0.246 863 V C 2.183 177.964 176.094 -0.522 0.000 1.049 863 V CA 1.989 64.056 62.300 -0.389 0.000 1.024 863 V CB -0.524 31.090 31.823 -0.349 0.000 0.648 863 V HN 0.454 nan 8.190 nan 0.000 0.447 864 D N -0.981 119.188 120.400 -0.384 0.000 2.104 864 D HA -0.187 4.453 4.640 0.000 0.000 0.194 864 D C 1.982 178.280 176.300 -0.004 0.000 0.994 864 D CA 1.316 55.183 54.000 -0.221 0.000 0.830 864 D CB -0.260 40.420 40.800 -0.198 0.000 0.959 864 D HN 0.514 nan 8.370 nan 0.000 0.452 865 W N 1.036 122.260 121.300 -0.127 0.000 2.363 865 W HA 0.009 4.669 4.660 -0.000 0.000 0.296 865 W C 2.413 178.859 176.519 -0.121 0.000 1.212 865 W CA -0.146 57.133 57.345 -0.109 0.000 1.260 865 W CB -1.222 28.175 29.460 -0.104 0.000 1.131 865 W HN 0.013 nan 8.180 nan 0.000 0.530 866 I N -0.694 119.914 120.570 0.064 0.000 2.208 866 I HA -0.340 3.830 4.170 0.000 0.000 0.245 866 I C 2.398 178.579 176.117 0.106 0.000 1.097 866 I CA 1.753 63.069 61.300 0.027 0.000 1.363 866 I CB -0.609 37.373 38.000 -0.029 0.000 1.051 866 I HN 0.035 nan 8.210 nan 0.000 0.413 867 H N -0.564 118.534 119.070 0.046 0.000 2.321 867 H HA -0.218 4.338 4.556 0.000 0.000 0.300 867 H C 2.220 177.582 175.328 0.056 0.000 1.087 867 H CA 1.339 57.411 56.048 0.040 0.000 1.319 867 H CB -0.040 29.740 29.762 0.030 0.000 1.379 867 H HN 0.379 nan 8.280 nan 0.000 0.501 868 E N 1.177 121.500 120.200 0.205 0.000 2.070 868 E HA -0.231 4.119 4.350 0.000 0.000 0.197 868 E C 2.337 179.018 176.600 0.135 0.000 1.004 868 E CA 1.054 57.547 56.400 0.156 0.000 0.805 868 E CB -0.121 29.671 29.700 0.152 0.000 0.744 868 E HN 0.474 nan 8.360 nan 0.000 0.451 869 A N 1.139 123.981 122.820 0.037 0.000 2.121 869 A HA -0.142 4.178 4.320 0.000 0.000 0.218 869 A C 2.105 179.765 177.584 0.128 0.000 1.154 869 A CA 1.229 53.275 52.037 0.014 0.000 0.679 869 A CB -0.542 18.359 19.000 -0.165 0.000 0.795 869 A HN 0.282 nan 8.150 nan 0.000 0.458 870 R N -0.306 120.263 120.500 0.115 0.000 2.096 870 R HA -0.036 4.304 4.340 0.000 0.000 0.235 870 R C 1.250 177.606 176.300 0.094 0.000 1.127 870 R CA 1.689 57.849 56.100 0.100 0.000 0.968 870 R CB -0.218 30.142 30.300 0.101 0.000 0.861 870 R HN 0.521 nan 8.270 nan 0.000 0.440 871 L N -0.784 120.506 121.223 0.112 0.000 2.638 871 L HA 0.232 4.572 4.340 0.000 0.000 0.232 871 L C 0.706 177.635 176.870 0.100 0.000 1.099 871 L CA -0.029 54.864 54.840 0.089 0.000 0.883 871 L CB 0.276 42.377 42.059 0.071 0.000 1.136 871 L HN 0.114 nan 8.230 nan 0.000 0.492 872 N N -1.865 116.944 118.700 0.182 0.000 2.317 872 N HA 0.090 4.830 4.740 0.000 0.000 0.199 872 N C -0.028 175.449 175.510 -0.054 0.000 1.145 872 N CA 0.200 53.322 53.050 0.121 0.000 0.882 872 N CB 0.530 39.134 38.487 0.195 0.000 1.113 872 N HN 0.220 nan 8.380 nan 0.000 0.486 873 H N -1.471 117.612 119.070 0.022 0.000 2.710 873 H HA 0.293 4.849 4.556 0.000 0.000 0.361 873 H C 0.909 176.250 175.328 0.022 0.000 1.175 873 H CA -1.141 54.919 56.048 0.019 0.000 1.206 873 H CB 1.216 30.988 29.762 0.017 0.000 1.750 873 H HN 0.087 nan 8.280 nan 0.000 0.553 874 C N -0.650 118.726 119.300 0.125 0.000 2.618 874 C HA 0.675 5.135 4.460 0.000 0.000 0.264 874 C C 0.976 176.014 174.990 0.081 0.000 1.334 874 C CA 0.391 59.457 59.018 0.080 0.000 1.731 874 C CB -1.283 26.488 27.740 0.052 0.000 1.852 874 C HN 0.928 nan 8.230 nan 0.000 0.566 875 G N -0.237 108.623 108.800 0.100 0.000 2.325 875 G HA2 0.478 4.438 3.960 0.000 0.000 0.297 875 G HA3 0.478 4.438 3.960 0.000 0.000 0.297 875 G C -1.832 173.105 174.900 0.062 0.000 1.448 875 G CA -0.733 44.409 45.100 0.069 0.000 0.838 875 G HN 0.262 nan 8.290 nan 0.000 0.579 876 I N 0.433 121.026 120.570 0.038 0.000 2.466 876 I HA 0.483 4.653 4.170 0.000 0.000 0.289 876 I C -0.411 175.713 176.117 0.012 0.000 1.026 876 I CA -1.144 60.167 61.300 0.018 0.000 1.078 876 I CB 2.236 40.241 38.000 0.008 0.000 1.249 876 I HN 0.257 nan 8.210 nan 0.000 0.429 877 V N 7.277 127.198 119.914 0.012 0.000 2.417 877 V HA 0.522 4.642 4.120 0.000 0.000 0.291 877 V C -0.322 175.753 176.094 -0.030 0.000 1.024 877 V CA -0.590 61.709 62.300 -0.002 0.000 0.861 877 V CB 2.148 34.000 31.823 0.048 0.000 0.985 877 V HN 0.554 nan 8.190 nan 0.000 0.436 878 I N 4.257 124.775 120.570 -0.086 0.000 2.534 878 I HA 0.511 4.681 4.170 0.000 0.000 0.288 878 I C -1.033 174.965 176.117 -0.198 0.000 1.077 878 I CA -0.439 60.804 61.300 -0.096 0.000 1.051 878 I CB 1.988 39.956 38.000 -0.054 0.000 1.234 878 I HN 0.646 nan 8.210 nan 0.000 0.425 879 N N 9.060 127.657 118.700 -0.172 0.000 2.609 879 N HA 0.465 5.205 4.740 0.000 0.000 0.234 879 N C -2.389 173.083 175.510 -0.063 0.000 1.001 879 N CA -2.453 50.474 53.050 -0.204 0.000 0.926 879 N CB 1.445 39.825 38.487 -0.177 0.000 1.130 879 N HN 0.295 nan 8.380 nan 0.000 0.510 880 P HA 0.186 nan 4.420 nan 0.000 0.253 880 P C 0.423 177.738 177.300 0.025 0.000 1.260 880 P CA 0.168 63.294 63.100 0.043 0.000 0.800 880 P CB 0.071 31.814 31.700 0.072 0.000 1.162 881 A N 1.304 124.138 122.820 0.022 0.000 5.668 881 A HA -0.318 4.002 4.320 0.000 0.000 0.317 881 A C 2.113 179.662 177.584 -0.059 0.000 1.826 881 A CA 1.781 53.816 52.037 -0.003 0.000 0.735 881 A CB -2.006 16.940 19.000 -0.091 0.000 1.336 881 A HN 0.293 nan 8.150 nan 0.000 0.396 882 A N -2.432 120.321 122.820 -0.112 0.000 2.023 882 A HA -0.185 4.135 4.320 0.000 0.000 0.223 882 A C 1.832 179.406 177.584 -0.016 0.000 1.180 882 A CA 2.687 54.697 52.037 -0.045 0.000 0.659 882 A CB -1.036 17.831 19.000 -0.222 0.000 0.817 882 A HN 1.113 nan 8.150 nan 0.000 0.466 883 Y N -0.070 120.255 120.300 0.041 0.000 2.561 883 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 883 Y C 2.704 178.609 175.900 0.009 0.000 1.141 883 Y CA 0.229 58.351 58.100 0.036 0.000 1.303 883 Y CB -0.124 38.345 38.460 0.015 0.000 1.015 883 Y HN 0.281 nan 8.280 nan 0.000 0.547 884 S N -0.498 115.205 115.700 0.004 0.000 2.392 884 S HA -0.221 4.249 4.470 0.000 0.000 0.232 884 S C 1.226 175.762 174.600 -0.106 0.000 1.041 884 S CA 1.620 59.750 58.200 -0.116 0.000 1.026 884 S CB -0.332 62.634 63.200 -0.389 0.000 0.845 884 S HN 0.620 nan 8.310 nan 0.000 0.465 885 H N -0.361 118.850 119.070 0.236 0.000 2.648 885 H HA 0.214 4.770 4.556 0.000 0.000 0.265 885 H C 2.092 177.603 175.328 0.306 0.000 0.961 885 H CA 1.394 57.565 56.048 0.205 0.000 1.185 885 H CB -0.041 29.847 29.762 0.211 0.000 1.449 885 H HN 0.603 nan 8.280 nan 0.000 0.523 886 T N -2.844 111.963 114.554 0.421 0.000 2.978 886 T HA 0.101 4.451 4.350 0.000 0.000 0.248 886 T C 1.092 175.955 174.700 0.273 0.000 1.018 886 T CA -0.149 62.175 62.100 0.375 0.000 1.026 886 T CB 0.123 69.180 68.868 0.314 0.000 1.032 886 T HN 0.005 nan 8.240 nan 0.000 0.485 887 S N 1.499 117.344 115.700 0.242 0.000 2.543 887 S HA 0.446 4.916 4.470 0.000 0.000 0.299 887 S C 1.153 175.670 174.600 -0.138 0.000 1.125 887 S CA -0.603 57.601 58.200 0.006 0.000 1.098 887 S CB 0.262 63.454 63.200 -0.014 0.000 1.063 887 S HN 0.254 nan 8.310 nan 0.000 0.493 888 V N 4.853 124.546 119.914 -0.368 0.000 2.490 888 V HA -0.177 3.943 4.120 0.000 0.000 0.250 888 V C 2.667 178.642 176.094 -0.199 0.000 1.061 888 V CA 2.246 64.291 62.300 -0.424 0.000 1.064 888 V CB -1.041 30.506 31.823 -0.461 0.000 0.670 888 V HN 0.873 nan 8.190 nan 0.000 0.461 889 A N -0.207 122.513 122.820 -0.167 0.000 1.930 889 A HA -0.135 4.185 4.320 0.000 0.000 0.217 889 A C 2.177 179.702 177.584 -0.098 0.000 1.175 889 A CA 1.650 53.614 52.037 -0.123 0.000 0.627 889 A CB -0.472 18.444 19.000 -0.139 0.000 0.815 889 A HN 0.509 nan 8.150 nan 0.000 0.443 890 I N -0.629 119.880 120.570 -0.102 0.000 2.315 890 I HA -0.203 3.967 4.170 0.000 0.000 0.248 890 I C 2.418 178.527 176.117 -0.013 0.000 1.117 890 I CA 1.055 62.318 61.300 -0.062 0.000 1.404 890 I CB -0.209 37.769 38.000 -0.036 0.000 1.071 890 I HN 0.460 nan 8.210 nan 0.000 0.419 891 L N 0.752 121.975 121.223 -0.000 0.000 1.994 891 L HA -0.231 4.109 4.340 0.000 0.000 0.208 891 L C 1.982 178.863 176.870 0.018 0.000 1.071 891 L CA 2.069 56.927 54.840 0.031 0.000 0.745 891 L CB -0.963 41.126 42.059 0.050 0.000 0.892 891 L HN 0.134 nan 8.230 nan 0.000 0.431 892 D N 0.113 120.508 120.400 -0.009 0.000 2.158 892 D HA -0.196 4.444 4.640 0.000 0.000 0.197 892 D C 2.179 178.504 176.300 0.041 0.000 0.995 892 D CA 1.649 55.652 54.000 0.006 0.000 0.846 892 D CB -0.198 40.592 40.800 -0.016 0.000 0.941 892 D HN 0.561 nan 8.370 nan 0.000 0.456 893 A N 0.474 123.321 122.820 0.046 0.000 1.877 893 A HA -0.144 4.176 4.320 0.000 0.000 0.216 893 A C 2.428 180.069 177.584 0.095 0.000 1.186 893 A CA 1.057 53.156 52.037 0.103 0.000 0.620 893 A CB -0.777 18.217 19.000 -0.009 0.000 0.822 893 A HN 0.237 nan 8.150 nan 0.000 0.443 894 L N -0.384 120.871 121.223 0.054 0.000 2.109 894 L HA -0.151 4.189 4.340 0.000 0.000 0.207 894 L C 2.120 179.022 176.870 0.052 0.000 1.086 894 L CA 0.871 55.743 54.840 0.052 0.000 0.760 894 L CB -0.632 41.452 42.059 0.041 0.000 0.910 894 L HN 0.308 nan 8.230 nan 0.000 0.437 895 N N -0.123 118.605 118.700 0.047 0.000 2.258 895 N HA -0.185 4.555 4.740 0.000 0.000 0.187 895 N C 1.869 177.402 175.510 0.038 0.000 1.012 895 N CA 1.919 54.993 53.050 0.040 0.000 0.870 895 N CB -0.476 38.031 38.487 0.033 0.000 0.977 895 N HN 0.471 nan 8.380 nan 0.000 0.434 896 T N -2.979 111.605 114.554 0.050 0.000 3.113 896 T HA -0.006 4.344 4.350 0.000 0.000 0.263 896 T C 1.155 175.873 174.700 0.030 0.000 1.143 896 T CA 0.235 62.354 62.100 0.031 0.000 1.090 896 T CB -0.688 68.185 68.868 0.009 0.000 0.922 896 T HN 0.116 nan 8.240 nan 0.000 0.521 897 C N 3.491 122.817 119.300 0.043 0.000 2.865 897 C HA 0.321 4.781 4.460 0.000 0.000 0.545 897 C C -0.082 174.928 174.990 0.033 0.000 1.154 897 C CA -1.777 57.266 59.018 0.042 0.000 1.375 897 C CB -2.368 25.403 27.740 0.051 0.000 1.627 897 C HN 0.531 nan 8.230 nan 0.000 0.623 898 D N 1.045 121.459 120.400 0.024 0.000 2.581 898 D HA 0.353 4.993 4.640 0.000 0.000 0.238 898 D C 1.370 177.684 176.300 0.023 0.000 1.145 898 D CA 1.712 55.725 54.000 0.021 0.000 0.866 898 D CB 0.125 40.934 40.800 0.015 0.000 1.151 898 D HN 0.725 nan 8.370 nan 0.000 0.500 899 G N 1.428 110.242 108.800 0.023 0.000 2.159 899 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 899 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 899 G C 0.023 174.939 174.900 0.026 0.000 0.977 899 G CA 0.052 45.166 45.100 0.022 0.000 0.652 899 G HN 0.537 nan 8.290 nan 0.000 0.531 900 L N 2.326 123.568 121.223 0.030 0.000 2.295 900 L HA 0.706 5.046 4.340 0.000 0.000 0.285 900 L C -1.814 175.075 176.870 0.032 0.000 1.035 900 L CA -2.355 52.506 54.840 0.035 0.000 0.806 900 L CB 0.881 42.966 42.059 0.044 0.000 1.214 900 L HN -0.058 nan 8.230 nan 0.000 0.426 901 P HA 0.082 nan 4.420 nan 0.000 0.267 901 P C -1.215 176.101 177.300 0.027 0.000 1.209 901 P CA 0.061 63.177 63.100 0.027 0.000 0.763 901 P CB 0.869 32.585 31.700 0.027 0.000 0.816 902 V N 4.839 124.766 119.914 0.021 0.000 2.588 902 V HA 0.359 4.479 4.120 0.000 0.000 0.304 902 V C 0.121 176.219 176.094 0.006 0.000 1.042 902 V CA -0.711 61.598 62.300 0.015 0.000 0.877 902 V CB 2.473 34.307 31.823 0.018 0.000 0.996 902 V HN 0.256 nan 8.190 nan 0.000 0.425 903 V N 3.822 123.732 119.914 -0.006 0.000 2.531 903 V HA 0.460 4.580 4.120 0.000 0.000 0.301 903 V C -0.200 175.857 176.094 -0.062 0.000 1.034 903 V CA -0.591 61.697 62.300 -0.020 0.000 0.865 903 V CB 1.901 33.719 31.823 -0.009 0.000 0.995 903 V HN 0.961 nan 8.190 nan 0.000 0.424 904 E N 3.649 123.803 120.200 -0.076 0.000 2.191 904 E HA 0.668 5.018 4.350 0.000 0.000 0.278 904 E C -1.721 174.735 176.600 -0.241 0.000 0.972 904 E CA -0.445 55.858 56.400 -0.163 0.000 0.804 904 E CB 2.011 31.648 29.700 -0.106 0.000 1.110 904 E HN 0.461 nan 8.360 nan 0.000 0.394 905 V N 5.615 125.269 119.914 -0.433 0.000 2.525 905 V HA 0.305 4.425 4.120 0.000 0.000 0.299 905 V C -0.770 174.942 176.094 -0.637 0.000 1.034 905 V CA -0.793 61.227 62.300 -0.467 0.000 0.863 905 V CB 1.527 33.000 31.823 -0.585 0.000 0.999 905 V HN 0.682 nan 8.190 nan 0.000 0.423 906 H N 4.598 123.599 119.070 -0.115 0.000 2.524 906 H HA 0.505 5.061 4.556 0.000 0.000 0.353 906 H C 0.696 176.013 175.328 -0.019 0.000 1.136 906 H CA -0.628 55.383 56.048 -0.061 0.000 1.193 906 H CB 2.823 32.572 29.762 -0.022 0.000 1.558 906 H HN 0.447 nan 8.280 nan 0.000 0.515 907 I N 1.178 121.851 120.570 0.172 0.000 2.202 907 I HA -0.184 3.986 4.170 0.000 0.000 0.242 907 I C 1.228 177.422 176.117 0.128 0.000 1.091 907 I CA 0.992 62.399 61.300 0.177 0.000 1.368 907 I CB 0.051 38.236 38.000 0.309 0.000 1.058 907 I HN 0.457 nan 8.210 nan 0.000 0.410 908 S N 1.019 116.801 115.700 0.137 0.000 2.610 908 S HA 0.147 4.617 4.470 0.000 0.000 0.273 908 S C 0.170 174.763 174.600 -0.013 0.000 1.274 908 S CA -0.758 57.424 58.200 -0.030 0.000 1.023 908 S CB 1.061 64.180 63.200 -0.135 0.000 0.962 908 S HN 0.228 nan 8.310 nan 0.000 0.523 909 N N 1.861 120.532 118.700 -0.048 0.000 2.498 909 N HA 0.044 4.784 4.740 0.000 0.000 0.277 909 N C 1.117 176.545 175.510 -0.136 0.000 1.208 909 N CA -0.675 52.342 53.050 -0.054 0.000 1.029 909 N CB -0.668 37.810 38.487 -0.015 0.000 1.403 909 N HN 0.780 nan 8.380 nan 0.000 0.500 910 I N -0.028 120.397 120.570 -0.241 0.000 2.530 910 I HA -0.205 3.965 4.170 0.000 0.000 0.257 910 I C 1.040 176.939 176.117 -0.364 0.000 1.179 910 I CA 1.157 62.273 61.300 -0.306 0.000 1.440 910 I CB -0.354 37.392 38.000 -0.422 0.000 1.087 910 I HN 0.338 nan 8.210 nan 0.000 0.440 911 H N 1.074 119.984 119.070 -0.267 0.000 2.547 911 H HA 0.063 4.619 4.556 0.000 0.000 0.272 911 H C 1.278 176.331 175.328 -0.459 0.000 0.989 911 H CA 0.807 56.533 56.048 -0.537 0.000 1.214 911 H CB 0.012 29.548 29.762 -0.376 0.000 1.389 911 H HN 0.611 nan 8.280 nan 0.000 0.577 912 Q N 0.203 119.927 119.800 -0.126 0.000 2.220 912 Q HA 0.159 4.499 4.340 0.000 0.000 0.205 912 Q C 0.434 176.425 176.000 -0.015 0.000 0.865 912 Q CA -0.088 55.680 55.803 -0.058 0.000 0.960 912 Q CB 0.757 29.466 28.738 -0.048 0.000 1.097 912 Q HN 0.310 nan 8.270 nan 0.000 0.493 913 R N -0.265 120.241 120.500 0.012 0.000 3.173 913 R HA 0.299 4.639 4.340 0.000 0.000 0.225 913 R C -0.491 175.814 176.300 0.008 0.000 1.587 913 R CA -0.988 55.099 56.100 -0.021 0.000 1.033 913 R CB 0.482 30.709 30.300 -0.123 0.000 1.804 913 R HN 0.030 nan 8.270 nan 0.000 0.526 914 E N 1.967 122.073 120.200 -0.158 0.000 2.653 914 E HA -0.111 4.239 4.350 0.000 0.000 0.264 914 E C -1.901 174.439 176.600 -0.433 0.000 0.949 914 E CA -0.276 55.977 56.400 -0.245 0.000 0.953 914 E CB -0.004 29.509 29.700 -0.312 0.000 0.925 914 E HN 0.256 nan 8.360 nan 0.000 0.475 915 P HA -0.214 nan 4.420 nan 0.000 0.219 915 P C 0.652 177.780 177.300 -0.286 0.000 1.144 915 P CA 1.126 63.769 63.100 -0.762 0.000 0.806 915 P CB -0.034 31.489 31.700 -0.295 0.000 0.771 916 F N -1.388 118.450 119.950 -0.187 0.000 2.615 916 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 916 F C 1.570 177.245 175.800 -0.209 0.000 1.124 916 F CA 0.337 58.253 58.000 -0.141 0.000 1.451 916 F CB -0.877 38.032 39.000 -0.151 0.000 1.103 916 F HN -0.270 nan 8.300 nan 0.000 0.569 917 R N -0.283 119.694 120.500 -0.873 0.000 2.310 917 R HA 0.105 4.445 4.340 0.000 0.000 0.202 917 R C 1.362 177.538 176.300 -0.206 0.000 0.933 917 R CA 0.340 55.871 56.100 -0.949 0.000 1.054 917 R CB -0.627 29.162 30.300 -0.852 0.000 0.985 917 R HN 0.550 nan 8.270 nan 0.000 0.489 918 H N -0.308 118.667 119.070 -0.158 0.000 2.436 918 H HA 0.028 4.584 4.556 0.000 0.000 0.294 918 H C 0.168 175.387 175.328 -0.182 0.000 1.048 918 H CA 0.356 56.287 56.048 -0.196 0.000 1.353 918 H CB 0.331 29.910 29.762 -0.304 0.000 1.414 918 H HN 0.302 nan 8.280 nan 0.000 0.536 919 H N 0.095 119.231 119.070 0.110 0.000 2.473 919 H HA 0.341 4.897 4.556 0.000 0.000 0.327 919 H C -0.461 174.900 175.328 0.055 0.000 1.105 919 H CA -0.467 55.606 56.048 0.042 0.000 1.280 919 H CB 2.060 31.793 29.762 -0.048 0.000 1.450 919 H HN -0.021 nan 8.280 nan 0.000 0.492 920 S N 2.725 118.476 115.700 0.085 0.000 2.707 920 S HA 0.149 4.619 4.470 0.000 0.000 0.303 920 S C 0.432 175.048 174.600 0.026 0.000 1.132 920 S CA -0.655 57.569 58.200 0.041 0.000 1.046 920 S CB 0.513 63.754 63.200 0.068 0.000 1.004 920 S HN 0.595 nan 8.310 nan 0.000 0.483 921 Y N 3.192 123.557 120.300 0.110 0.000 2.165 921 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 921 Y C 2.411 178.352 175.900 0.068 0.000 1.155 921 Y CA 1.670 59.822 58.100 0.086 0.000 1.164 921 Y CB -0.152 38.351 38.460 0.072 0.000 0.978 921 Y HN 0.616 nan 8.280 nan 0.000 0.513 922 V N -0.903 119.149 119.914 0.231 0.000 2.546 922 V HA -0.321 3.799 4.120 0.000 0.000 0.254 922 V C 1.972 178.134 176.094 0.114 0.000 1.076 922 V CA 2.050 64.435 62.300 0.141 0.000 1.087 922 V CB -0.759 31.128 31.823 0.106 0.000 0.674 922 V HN 0.367 nan 8.190 nan 0.000 0.470 923 S N -0.629 115.142 115.700 0.119 0.000 2.453 923 S HA -0.192 4.278 4.470 0.000 0.000 0.231 923 S C 1.896 176.547 174.600 0.085 0.000 1.005 923 S CA 0.926 59.185 58.200 0.097 0.000 0.949 923 S CB -0.256 63.004 63.200 0.100 0.000 0.774 923 S HN 0.691 nan 8.310 nan 0.000 0.510 924 Q N 0.437 120.298 119.800 0.102 0.000 2.170 924 Q HA -0.091 4.249 4.340 0.000 0.000 0.203 924 Q C 2.295 178.342 176.000 0.079 0.000 0.976 924 Q CA 1.229 57.091 55.803 0.098 0.000 0.858 924 Q CB -0.045 28.778 28.738 0.141 0.000 0.907 924 Q HN 0.289 nan 8.270 nan 0.000 0.433 925 R N 0.330 120.876 120.500 0.077 0.000 2.225 925 R HA 0.236 4.576 4.340 0.000 0.000 0.194 925 R C -0.092 176.235 176.300 0.046 0.000 0.949 925 R CA 0.719 56.854 56.100 0.057 0.000 1.088 925 R CB -0.264 30.069 30.300 0.056 0.000 1.106 925 R HN 0.070 nan 8.270 nan 0.000 0.566 926 A N 1.808 124.655 122.820 0.045 0.000 2.616 926 A HA -0.090 4.230 4.320 0.000 0.000 0.234 926 A C 0.282 177.883 177.584 0.028 0.000 1.024 926 A CA 0.896 52.951 52.037 0.030 0.000 0.758 926 A CB -0.026 18.988 19.000 0.023 0.000 0.939 926 A HN 0.567 nan 8.150 nan 0.000 0.510 927 D N 2.048 122.461 120.400 0.021 0.000 2.085 927 D HA 0.007 4.647 4.640 0.000 0.000 0.199 927 D C 1.139 177.449 176.300 0.016 0.000 0.981 927 D CA 1.827 55.838 54.000 0.018 0.000 0.834 927 D CB -0.010 40.799 40.800 0.015 0.000 0.992 927 D HN 0.691 nan 8.370 nan 0.000 0.457 928 G N 0.126 108.933 108.800 0.012 0.000 2.417 928 G HA2 0.502 4.462 3.960 0.000 0.000 0.334 928 G HA3 0.502 4.462 3.960 0.000 0.000 0.334 928 G C -0.883 174.025 174.900 0.013 0.000 1.150 928 G CA -0.321 44.785 45.100 0.011 0.000 0.923 928 G HN -0.016 nan 8.290 nan 0.000 0.485 929 V N 0.921 120.850 119.914 0.025 0.000 2.638 929 V HA 0.555 4.675 4.120 0.000 0.000 0.306 929 V C -0.524 175.603 176.094 0.054 0.000 1.052 929 V CA -0.728 61.594 62.300 0.036 0.000 0.885 929 V CB 1.720 33.591 31.823 0.079 0.000 0.999 929 V HN 0.583 nan 8.190 nan 0.000 0.424 930 V N 3.100 123.041 119.914 0.045 0.000 2.540 930 V HA 0.957 5.077 4.120 0.000 0.000 0.302 930 V C 0.060 176.206 176.094 0.088 0.000 1.035 930 V CA -0.305 62.045 62.300 0.084 0.000 0.873 930 V CB 1.751 33.642 31.823 0.114 0.000 0.992 930 V HN 1.131 nan 8.190 nan 0.000 0.428 931 A N 2.748 125.640 122.820 0.120 0.000 2.515 931 A HA 0.821 5.141 4.320 0.000 0.000 0.298 931 A C 0.620 178.260 177.584 0.094 0.000 1.059 931 A CA 0.026 52.132 52.037 0.116 0.000 0.698 931 A CB 1.720 20.787 19.000 0.112 0.000 1.289 931 A HN 2.096 nan 8.150 nan 0.000 0.404 932 G N -0.636 108.207 108.800 0.072 0.000 2.157 932 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 932 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 932 G C 0.740 175.679 174.900 0.065 0.000 0.979 932 G CA 0.485 45.616 45.100 0.052 0.000 0.650 932 G HN 1.340 nan 8.290 nan 0.000 0.529 933 C N 1.178 120.527 119.300 0.081 0.000 2.754 933 C HA 0.600 5.060 4.460 0.000 0.000 0.276 933 C C 2.163 177.161 174.990 0.014 0.000 1.264 933 C CA 0.417 59.484 59.018 0.082 0.000 1.700 933 C CB -1.341 26.500 27.740 0.169 0.000 1.885 933 C HN 1.959 nan 8.230 nan 0.000 0.607 934 G N 1.481 110.302 108.800 0.036 0.000 2.569 934 G HA2 -0.285 3.675 3.960 0.000 0.000 0.259 934 G HA3 -0.285 3.675 3.960 0.000 0.000 0.259 934 G C 0.868 175.822 174.900 0.089 0.000 1.263 934 G CA 0.782 45.916 45.100 0.057 0.000 0.928 934 G HN 0.994 nan 8.290 nan 0.000 0.572 935 V N -1.669 118.321 119.914 0.127 0.000 2.594 935 V HA -0.107 4.013 4.120 0.000 0.000 0.253 935 V C 2.560 178.720 176.094 0.110 0.000 1.069 935 V CA 3.040 65.475 62.300 0.225 0.000 1.082 935 V CB -0.818 31.068 31.823 0.106 0.000 0.680 935 V HN 0.931 nan 8.190 nan 0.000 0.469 936 Q N 1.228 120.983 119.800 -0.076 0.000 2.217 936 Q HA -0.186 4.154 4.340 0.000 0.000 0.209 936 Q C 2.134 177.799 176.000 -0.559 0.000 0.988 936 Q CA 2.333 57.945 55.803 -0.318 0.000 0.878 936 Q CB -0.757 27.732 28.738 -0.414 0.000 0.909 936 Q HN 0.767 nan 8.270 nan 0.000 0.424 937 G N -0.984 107.609 108.800 -0.345 0.000 2.443 937 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 937 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 937 G C 0.725 175.526 174.900 -0.166 0.000 1.131 937 G CA 0.707 45.637 45.100 -0.284 0.000 0.775 937 G HN 0.409 nan 8.290 nan 0.000 0.547 938 Y N 0.695 120.928 120.300 -0.112 0.000 2.114 938 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 938 Y C 3.066 178.939 175.900 -0.044 0.000 1.165 938 Y CA 1.261 59.338 58.100 -0.038 0.000 1.148 938 Y CB -0.609 37.855 38.460 0.007 0.000 0.972 938 Y HN 0.052 nan 8.280 nan 0.000 0.504 939 V N -0.181 119.755 119.914 0.036 0.000 2.282 939 V HA -0.367 3.753 4.120 0.000 0.000 0.249 939 V C 2.095 178.239 176.094 0.084 0.000 1.057 939 V CA 2.064 64.360 62.300 -0.006 0.000 1.032 939 V CB -0.979 30.777 31.823 -0.110 0.000 0.645 939 V HN 0.408 nan 8.190 nan 0.000 0.447 940 F N 0.787 120.754 119.950 0.028 0.000 2.134 940 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 940 F C 2.567 178.351 175.800 -0.027 0.000 1.097 940 F CA 0.894 58.887 58.000 -0.011 0.000 1.264 940 F CB -0.933 38.061 39.000 -0.010 0.000 1.001 940 F HN 0.294 nan 8.300 nan 0.000 0.479 941 G N 0.332 109.237 108.800 0.175 0.000 2.476 941 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 941 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 941 G C 1.694 176.633 174.900 0.065 0.000 1.164 941 G CA 1.189 46.336 45.100 0.077 0.000 0.768 941 G HN 0.212 nan 8.290 nan 0.000 0.560 942 V N 0.704 120.666 119.914 0.080 0.000 2.255 942 V HA -0.210 3.910 4.120 0.000 0.000 0.247 942 V C 2.711 178.797 176.094 -0.013 0.000 1.051 942 V CA 2.438 64.771 62.300 0.055 0.000 1.018 942 V CB -0.602 31.269 31.823 0.079 0.000 0.641 942 V HN 0.483 nan 8.190 nan 0.000 0.445 943 E N -0.460 119.716 120.200 -0.039 0.000 2.085 943 E HA -0.287 4.063 4.350 0.000 0.000 0.194 943 E C 2.406 178.954 176.600 -0.085 0.000 0.994 943 E CA 1.421 57.721 56.400 -0.166 0.000 0.801 943 E CB -0.175 29.466 29.700 -0.099 0.000 0.743 943 E HN 0.278 nan 8.360 nan 0.000 0.453 944 R N 0.940 121.434 120.500 -0.010 0.000 2.075 944 R HA -0.081 4.259 4.340 0.000 0.000 0.232 944 R C 2.034 178.331 176.300 -0.004 0.000 1.126 944 R CA 1.166 57.261 56.100 -0.008 0.000 0.963 944 R CB -0.414 29.892 30.300 0.010 0.000 0.858 944 R HN 0.167 nan 8.270 nan 0.000 0.435 945 I N 0.433 121.008 120.570 0.007 0.000 2.179 945 I HA -0.235 3.935 4.170 0.000 0.000 0.242 945 I C 2.232 178.359 176.117 0.016 0.000 1.088 945 I CA 1.479 62.790 61.300 0.018 0.000 1.357 945 I CB -1.281 36.739 38.000 0.034 0.000 1.051 945 I HN 0.253 nan 8.210 nan 0.000 0.409 946 A N 1.365 124.186 122.820 0.002 0.000 1.869 946 A HA -0.265 4.055 4.320 0.000 0.000 0.218 946 A C 2.606 180.202 177.584 0.020 0.000 1.203 946 A CA 2.729 54.776 52.037 0.015 0.000 0.638 946 A CB -1.021 17.976 19.000 -0.005 0.000 0.831 946 A HN 0.460 nan 8.150 nan 0.000 0.450 947 A N -0.800 122.019 122.820 -0.000 0.000 1.940 947 A HA -0.030 4.290 4.320 0.000 0.000 0.219 947 A C 2.214 179.807 177.584 0.014 0.000 1.176 947 A CA 1.646 53.689 52.037 0.010 0.000 0.631 947 A CB -0.552 18.446 19.000 -0.003 0.000 0.814 947 A HN 0.499 nan 8.150 nan 0.000 0.446 948 L N -1.324 119.906 121.223 0.012 0.000 2.068 948 L HA -0.022 4.318 4.340 0.000 0.000 0.204 948 L C 2.944 179.827 176.870 0.020 0.000 1.076 948 L CA 0.756 55.604 54.840 0.014 0.000 0.753 948 L CB -0.635 41.433 42.059 0.014 0.000 0.910 948 L HN 0.436 nan 8.230 nan 0.000 0.439 949 A N 0.452 123.287 122.820 0.025 0.000 1.935 949 A HA 0.165 4.485 4.320 0.000 0.000 0.211 949 A C 1.546 179.148 177.584 0.029 0.000 1.388 949 A CA 0.781 52.836 52.037 0.029 0.000 0.600 949 A CB -1.480 17.541 19.000 0.035 0.000 1.011 949 A HN 0.302 nan 8.150 nan 0.000 0.481 950 G N 0.000 108.821 108.800 0.035 0.000 5.446 950 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 950 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 950 G CA 0.000 45.122 45.100 0.037 0.000 0.502 950 G HN 0.000 nan 8.290 nan 0.000 0.925