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 3knj_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.294 176.300 -0.010 0.000 0.893 8 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 9 N N 2.811 121.505 118.700 -0.010 0.000 2.454 9 N HA 0.136 4.876 4.740 0.000 0.000 0.260 9 N C -0.699 174.806 175.510 -0.008 0.000 1.218 9 N CA 0.325 53.368 53.050 -0.012 0.000 0.904 9 N CB 0.684 39.164 38.487 -0.011 0.000 1.065 9 N HN 0.202 nan 8.380 nan 0.000 0.462 10 L N 1.138 122.356 121.223 -0.009 0.000 2.317 10 L HA 0.247 4.587 4.340 0.000 0.000 0.281 10 L C 0.416 177.286 176.870 -0.001 0.000 1.024 10 L CA -0.379 54.458 54.840 -0.004 0.000 0.810 10 L CB 1.052 43.108 42.059 -0.004 0.000 1.240 10 L HN 0.410 nan 8.230 nan 0.000 0.427 11 S N 4.104 119.805 115.700 0.003 0.000 2.930 11 S HA 0.174 4.644 4.470 0.000 0.000 0.257 11 S C 0.955 175.562 174.600 0.012 0.000 1.208 11 S CA 0.351 58.556 58.200 0.008 0.000 1.233 11 S CB 0.046 63.250 63.200 0.007 0.000 0.900 11 S HN 0.730 nan 8.310 nan 0.000 0.472 12 A N 0.888 123.716 122.820 0.013 0.000 2.288 12 A HA 0.266 4.586 4.320 0.000 0.000 0.216 12 A C 1.709 179.313 177.584 0.033 0.000 1.199 12 A CA -0.147 51.902 52.037 0.020 0.000 0.891 12 A CB -0.299 18.710 19.000 0.015 0.000 0.923 12 A HN 0.591 nan 8.150 nan 0.000 0.500 13 L N -0.534 120.705 121.223 0.027 0.000 2.349 13 L HA -0.084 4.256 4.340 0.000 0.000 0.220 13 L C 1.948 178.875 176.870 0.094 0.000 1.130 13 L CA 2.411 57.275 54.840 0.040 0.000 0.791 13 L CB -0.781 41.275 42.059 -0.004 0.000 0.918 13 L HN 0.376 nan 8.230 nan 0.000 0.444 14 K N 0.123 120.560 120.400 0.062 0.000 2.147 14 K HA -0.178 4.142 4.320 0.000 0.000 0.205 14 K C 1.959 178.596 176.600 0.061 0.000 1.049 14 K CA 0.984 57.305 56.287 0.057 0.000 0.936 14 K CB -0.209 32.311 32.500 0.033 0.000 0.722 14 K HN 0.281 nan 8.250 nan 0.000 0.446 15 R N 0.465 121.002 120.500 0.061 0.000 2.241 15 R HA -0.122 4.218 4.340 0.000 0.000 0.224 15 R C 2.087 178.429 176.300 0.070 0.000 1.101 15 R CA 1.133 57.264 56.100 0.051 0.000 0.995 15 R CB -0.735 29.593 30.300 0.046 0.000 0.870 15 R HN 0.562 nan 8.270 nan 0.000 0.463 16 H N -0.125 118.946 119.070 0.002 0.000 2.563 16 H HA 0.173 4.729 4.556 0.000 0.000 0.264 16 H C 1.165 176.494 175.328 0.002 0.000 0.957 16 H CA 0.305 56.354 56.048 0.002 0.000 1.173 16 H CB 0.418 30.181 29.762 0.002 0.000 1.420 16 H HN 0.046 nan 8.280 nan 0.000 0.551 17 R N -0.176 120.339 120.500 0.026 0.000 2.254 17 R HA 0.073 4.413 4.340 0.000 0.000 0.195 17 R C 2.120 178.389 176.300 -0.052 0.000 0.957 17 R CA 0.257 56.350 56.100 -0.011 0.000 1.024 17 R CB 0.469 30.799 30.300 0.049 0.000 0.952 17 R HN 0.415 nan 8.270 nan 0.000 0.484 18 Q N -0.227 119.549 119.800 -0.040 0.000 2.061 18 Q HA -0.076 4.264 4.340 0.000 0.000 0.195 18 Q C 2.028 177.986 176.000 -0.071 0.000 0.967 18 Q CA 1.309 57.090 55.803 -0.036 0.000 0.829 18 Q CB -0.067 28.663 28.738 -0.015 0.000 0.900 18 Q HN 0.155 nan 8.270 nan 0.000 0.450 19 S N 1.190 116.834 115.700 -0.094 0.000 2.426 19 S HA -0.274 4.196 4.470 0.000 0.000 0.259 19 S C 1.948 176.457 174.600 -0.152 0.000 1.096 19 S CA 1.741 59.863 58.200 -0.131 0.000 1.219 19 S CB -0.651 62.419 63.200 -0.218 0.000 1.124 19 S HN 0.342 nan 8.310 nan 0.000 0.436 20 L N 0.768 121.854 121.223 -0.228 0.000 1.956 20 L HA -0.196 4.144 4.340 0.000 0.000 0.216 20 L C 2.824 179.641 176.870 -0.089 0.000 1.073 20 L CA 2.326 57.068 54.840 -0.165 0.000 0.762 20 L CB -0.784 41.174 42.059 -0.170 0.000 0.889 20 L HN 0.369 nan 8.230 nan 0.000 0.433 21 K N -0.065 120.293 120.400 -0.071 0.000 2.049 21 K HA -0.283 4.037 4.320 0.000 0.000 0.219 21 K C 2.142 178.720 176.600 -0.036 0.000 1.056 21 K CA 2.131 58.392 56.287 -0.042 0.000 0.946 21 K CB -0.288 32.192 32.500 -0.032 0.000 0.723 21 K HN 0.213 nan 8.250 nan 0.000 0.453 22 R N 0.149 120.626 120.500 -0.038 0.000 2.152 22 R HA -0.102 4.238 4.340 0.000 0.000 0.232 22 R C 2.373 178.658 176.300 -0.026 0.000 1.117 22 R CA 1.192 57.276 56.100 -0.027 0.000 0.981 22 R CB -0.156 30.131 30.300 -0.023 0.000 0.870 22 R HN 0.211 nan 8.270 nan 0.000 0.451 23 R N 0.877 121.354 120.500 -0.038 0.000 2.107 23 R HA -0.147 4.193 4.340 0.000 0.000 0.223 23 R C 2.143 178.430 176.300 -0.022 0.000 1.138 23 R CA 1.382 57.463 56.100 -0.030 0.000 0.900 23 R CB -0.604 29.672 30.300 -0.040 0.000 0.814 23 R HN 0.125 nan 8.270 nan 0.000 0.437 24 L N 1.814 123.022 121.223 -0.024 0.000 1.997 24 L HA -0.329 4.011 4.340 0.000 0.000 0.227 24 L C 2.533 179.394 176.870 -0.014 0.000 1.087 24 L CA 2.367 57.197 54.840 -0.018 0.000 0.797 24 L CB -1.262 40.785 42.059 -0.018 0.000 0.902 24 L HN 0.468 nan 8.230 nan 0.000 0.441 25 R N 0.481 120.971 120.500 -0.016 0.000 2.179 25 R HA -0.275 4.065 4.340 0.000 0.000 0.238 25 R C 1.995 178.289 176.300 -0.011 0.000 1.119 25 R CA 2.871 58.963 56.100 -0.013 0.000 0.915 25 R CB -0.690 29.602 30.300 -0.013 0.000 0.870 25 R HN 0.845 nan 8.270 nan 0.000 0.432 26 N N -0.541 118.153 118.700 -0.010 0.000 2.331 26 N HA -0.150 4.590 4.740 0.000 0.000 0.180 26 N C 1.774 177.280 175.510 -0.007 0.000 1.019 26 N CA 0.328 53.373 53.050 -0.008 0.000 0.881 26 N CB -0.115 38.370 38.487 -0.003 0.000 0.972 26 N HN 0.081 nan 8.380 nan 0.000 0.435 27 K N 1.630 122.025 120.400 -0.007 0.000 2.057 27 K HA -0.013 4.307 4.320 0.000 0.000 0.207 27 K C 2.041 178.638 176.600 -0.006 0.000 1.049 27 K CA 1.525 57.809 56.287 -0.006 0.000 0.931 27 K CB -0.634 31.862 32.500 -0.007 0.000 0.714 27 K HN 0.323 nan 8.250 nan 0.000 0.440 28 A N 2.020 124.836 122.820 -0.007 0.000 1.832 28 A HA -0.164 4.156 4.320 0.000 0.000 0.214 28 A C 1.873 179.452 177.584 -0.007 0.000 1.200 28 A CA 2.122 54.155 52.037 -0.007 0.000 0.610 28 A CB -0.610 18.386 19.000 -0.007 0.000 0.842 28 A HN 0.490 nan 8.150 nan 0.000 0.444 29 K N -1.102 119.292 120.400 -0.009 0.000 2.585 29 K HA -0.086 4.234 4.320 0.000 0.000 0.194 29 K C 1.576 178.170 176.600 -0.010 0.000 1.037 29 K CA 1.178 57.459 56.287 -0.010 0.000 0.964 29 K CB 0.087 32.580 32.500 -0.013 0.000 0.787 29 K HN 0.187 nan 8.250 nan 0.000 0.488 30 K N 1.732 122.127 120.400 -0.007 0.000 2.107 30 K HA -0.033 4.287 4.320 0.000 0.000 0.211 30 K C 2.240 178.837 176.600 -0.005 0.000 1.024 30 K CA 1.556 57.840 56.287 -0.005 0.000 0.953 30 K CB -0.572 31.926 32.500 -0.003 0.000 0.831 30 K HN 0.282 nan 8.250 nan 0.000 0.454 31 S N 1.607 117.305 115.700 -0.004 0.000 2.401 31 S HA -0.316 4.154 4.470 0.000 0.000 0.236 31 S C 2.158 176.756 174.600 -0.004 0.000 1.058 31 S CA 2.439 60.637 58.200 -0.003 0.000 1.151 31 S CB -1.191 62.007 63.200 -0.003 0.000 1.049 31 S HN 0.416 nan 8.310 nan 0.000 0.432 32 A N 3.116 125.933 122.820 -0.005 0.000 1.916 32 A HA -0.242 4.078 4.320 0.000 0.000 0.224 32 A C 2.239 179.819 177.584 -0.006 0.000 1.366 32 A CA 2.380 54.413 52.037 -0.006 0.000 0.692 32 A CB -1.357 17.639 19.000 -0.007 0.000 0.841 32 A HN 0.611 nan 8.150 nan 0.000 0.480 33 I N -0.433 120.133 120.570 -0.006 0.000 2.064 33 I HA -0.360 3.810 4.170 0.000 0.000 0.234 33 I C 2.383 178.497 176.117 -0.004 0.000 1.019 33 I CA 2.495 63.791 61.300 -0.006 0.000 1.301 33 I CB -1.554 36.443 38.000 -0.006 0.000 1.017 33 I HN 0.456 nan 8.210 nan 0.000 0.392 34 K N 0.446 120.844 120.400 -0.003 0.000 2.049 34 K HA -0.293 4.027 4.320 0.000 0.000 0.219 34 K C 2.010 178.609 176.600 -0.002 0.000 1.056 34 K CA 2.974 59.260 56.287 -0.002 0.000 0.946 34 K CB -0.882 31.617 32.500 -0.001 0.000 0.723 34 K HN 0.654 nan 8.250 nan 0.000 0.453 35 T N 0.792 115.345 114.554 -0.002 0.000 2.635 35 T HA -0.176 4.174 4.350 0.000 0.000 0.267 35 T C 1.962 176.661 174.700 -0.003 0.000 1.040 35 T CA 1.129 63.227 62.100 -0.002 0.000 1.156 35 T CB -0.426 68.441 68.868 -0.003 0.000 0.863 35 T HN 0.064 nan 8.240 nan 0.000 0.430 36 L N 0.999 122.220 121.223 -0.003 0.000 2.046 36 L HA -0.069 4.271 4.340 0.000 0.000 0.208 36 L C 3.028 179.896 176.870 -0.003 0.000 1.077 36 L CA 1.802 56.640 54.840 -0.004 0.000 0.747 36 L CB -1.181 40.875 42.059 -0.005 0.000 0.896 36 L HN 0.410 nan 8.230 nan 0.000 0.432 37 S N -0.429 115.269 115.700 -0.003 0.000 2.383 37 S HA -0.199 4.271 4.470 0.000 0.000 0.229 37 S C 1.895 176.494 174.600 -0.002 0.000 1.030 37 S CA 1.278 59.476 58.200 -0.002 0.000 1.002 37 S CB -0.040 63.159 63.200 -0.002 0.000 0.829 37 S HN 0.376 nan 8.310 nan 0.000 0.467 38 K N 0.745 121.144 120.400 -0.002 0.000 2.243 38 K HA 0.104 4.424 4.320 0.000 0.000 0.201 38 K C 2.000 178.599 176.600 -0.001 0.000 1.051 38 K CA 0.502 56.788 56.287 -0.001 0.000 0.970 38 K CB 0.002 32.502 32.500 -0.001 0.000 0.755 38 K HN 0.124 nan 8.250 nan 0.000 0.465 39 K N 0.284 120.683 120.400 -0.002 0.000 2.504 39 K HA -0.017 4.303 4.320 0.000 0.000 0.195 39 K C 1.444 178.043 176.600 -0.002 0.000 1.036 39 K CA 0.487 56.773 56.287 -0.002 0.000 0.984 39 K CB 0.210 32.708 32.500 -0.002 0.000 0.788 39 K HN 0.094 nan 8.250 nan 0.000 0.488 40 A N 1.448 124.267 122.820 -0.002 0.000 1.922 40 A HA 0.006 4.326 4.320 0.000 0.000 0.216 40 A C 1.804 179.387 177.584 -0.001 0.000 1.370 40 A CA 0.560 52.596 52.037 -0.002 0.000 0.627 40 A CB -0.580 18.419 19.000 -0.002 0.000 1.060 40 A HN 0.442 nan 8.150 nan 0.000 0.487 41 I N -0.616 119.953 120.570 -0.001 0.000 3.164 41 I HA -0.172 3.998 4.170 0.000 0.000 0.278 41 I C 1.818 177.934 176.117 -0.001 0.000 1.320 41 I CA 1.916 63.215 61.300 -0.001 0.000 1.422 41 I CB -0.178 37.822 38.000 -0.000 0.000 1.066 41 I HN 0.488 nan 8.210 nan 0.000 0.503 42 Q N 2.144 121.944 119.800 -0.001 0.000 1.984 42 Q HA -0.033 4.307 4.340 0.000 0.000 0.196 42 Q C 1.824 177.824 176.000 -0.001 0.000 0.975 42 Q CA 1.810 57.613 55.803 -0.001 0.000 0.827 42 Q CB -0.531 28.206 28.738 -0.001 0.000 0.894 42 Q HN 0.679 nan 8.270 nan 0.000 0.438 43 L N 0.474 121.696 121.223 -0.001 0.000 2.675 43 L HA 0.178 4.518 4.340 0.000 0.000 0.238 43 L C 1.638 178.507 176.870 -0.001 0.000 1.155 43 L CA 0.448 55.288 54.840 -0.001 0.000 0.881 43 L CB -0.488 41.570 42.059 -0.001 0.000 1.008 43 L HN 0.323 nan 8.230 nan 0.000 0.443 44 A N -0.573 122.246 122.820 -0.001 0.000 2.063 44 A HA -0.047 4.273 4.320 0.000 0.000 0.211 44 A C 2.257 179.841 177.584 -0.000 0.000 1.177 44 A CA 0.199 52.236 52.037 -0.001 0.000 0.759 44 A CB 0.016 19.016 19.000 -0.001 0.000 0.857 44 A HN 0.330 nan 8.150 nan 0.000 0.468 45 Q N 0.418 120.218 119.800 -0.000 0.000 2.339 45 Q HA 0.018 4.358 4.340 0.000 0.000 0.205 45 Q C 1.062 177.061 176.000 -0.000 0.000 0.925 45 Q CA 1.224 57.027 55.803 -0.000 0.000 0.898 45 Q CB 0.010 28.748 28.738 -0.000 0.000 1.013 45 Q HN 0.708 nan 8.270 nan 0.000 0.504 46 E N -0.228 119.972 120.200 -0.000 0.000 2.359 46 E HA 0.120 4.470 4.350 0.000 0.000 0.187 46 E C 0.375 176.975 176.600 -0.001 0.000 1.081 46 E CA 0.328 56.728 56.400 -0.000 0.000 0.929 46 E CB -0.617 29.082 29.700 -0.001 0.000 1.086 46 E HN 0.555 nan 8.360 nan 0.000 0.462 47 G N 2.215 111.015 108.800 -0.000 0.000 2.439 47 G HA2 -0.353 3.607 3.960 0.000 0.000 0.305 47 G HA3 -0.353 3.607 3.960 0.000 0.000 0.305 47 G C 0.807 175.706 174.900 -0.001 0.000 0.966 47 G CA 0.889 45.989 45.100 -0.000 0.000 0.890 47 G HN 0.198 nan 8.290 nan 0.000 0.513 48 K N -0.329 120.070 120.400 -0.001 0.000 1.986 48 K HA 0.484 4.804 4.320 0.000 0.000 0.216 48 K C 1.856 178.455 176.600 -0.001 0.000 1.012 48 K CA 1.486 57.772 56.287 -0.001 0.000 1.025 48 K CB -0.688 31.811 32.500 -0.001 0.000 0.975 48 K HN 1.286 nan 8.250 nan 0.000 0.453 49 A N -0.406 122.414 122.820 -0.001 0.000 3.557 49 A HA -0.159 4.161 4.320 0.000 0.000 0.077 49 A C 1.611 179.195 177.584 -0.001 0.000 1.301 49 A CA 0.874 52.911 52.037 -0.001 0.000 1.202 49 A CB -1.052 17.947 19.000 -0.001 0.000 0.861 49 A HN 0.431 nan 8.150 nan 0.000 0.409 50 E N 1.305 121.504 120.200 -0.001 0.000 2.136 50 E HA -0.342 4.008 4.350 0.000 0.000 0.208 50 E C 1.572 178.171 176.600 -0.002 0.000 1.035 50 E CA 2.220 58.620 56.400 -0.001 0.000 0.838 50 E CB -0.806 28.893 29.700 -0.001 0.000 0.748 50 E HN 0.824 nan 8.360 nan 0.000 0.459 51 E N 1.551 121.750 120.200 -0.001 0.000 2.028 51 E HA -0.200 4.150 4.350 0.000 0.000 0.191 51 E C 2.372 178.971 176.600 -0.002 0.000 0.988 51 E CA 0.963 57.362 56.400 -0.002 0.000 0.799 51 E CB -0.433 29.266 29.700 -0.002 0.000 0.755 51 E HN 0.358 nan 8.360 nan 0.000 0.447 52 A N 2.877 125.697 122.820 -0.001 0.000 1.859 52 A HA -0.245 4.075 4.320 0.000 0.000 0.218 52 A C 2.469 180.052 177.584 -0.002 0.000 1.242 52 A CA 2.224 54.260 52.037 -0.001 0.000 0.661 52 A CB -1.187 17.812 19.000 -0.001 0.000 0.842 52 A HN 0.266 nan 8.150 nan 0.000 0.455 53 L N -0.836 120.386 121.223 -0.002 0.000 1.956 53 L HA -0.274 4.066 4.340 0.000 0.000 0.216 53 L C 2.656 179.525 176.870 -0.002 0.000 1.073 53 L CA 2.304 57.143 54.840 -0.002 0.000 0.762 53 L CB -0.858 41.200 42.059 -0.002 0.000 0.889 53 L HN 0.581 nan 8.230 nan 0.000 0.433 54 K N -0.096 120.303 120.400 -0.002 0.000 2.259 54 K HA -0.252 4.068 4.320 0.000 0.000 0.206 54 K C 1.862 178.461 176.600 -0.003 0.000 1.044 54 K CA 1.588 57.874 56.287 -0.003 0.000 0.931 54 K CB 0.060 32.559 32.500 -0.002 0.000 0.726 54 K HN 0.207 nan 8.250 nan 0.000 0.467 55 I N 0.707 121.275 120.570 -0.003 0.000 2.385 55 I HA -0.151 4.019 4.170 0.000 0.000 0.244 55 I C 2.380 178.495 176.117 -0.003 0.000 1.089 55 I CA 0.983 62.282 61.300 -0.003 0.000 1.410 55 I CB -1.248 36.750 38.000 -0.003 0.000 1.117 55 I HN 0.365 nan 8.210 nan 0.000 0.429 56 M N 0.816 120.414 119.600 -0.003 0.000 2.116 56 M HA -0.323 4.157 4.480 0.000 0.000 0.255 56 M C 2.432 178.730 176.300 -0.004 0.000 1.075 56 M CA 2.049 57.347 55.300 -0.003 0.000 1.087 56 M CB -0.271 32.328 32.600 -0.002 0.000 1.340 56 M HN 0.072 nan 8.290 nan 0.000 0.402 57 R N 0.246 120.744 120.500 -0.004 0.000 2.105 57 R HA -0.218 4.122 4.340 0.000 0.000 0.239 57 R C 2.162 178.458 176.300 -0.006 0.000 1.135 57 R CA 2.076 58.174 56.100 -0.005 0.000 0.967 57 R CB -0.169 30.128 30.300 -0.004 0.000 0.861 57 R HN 0.269 nan 8.270 nan 0.000 0.442 58 K N 0.192 120.589 120.400 -0.006 0.000 2.103 58 K HA 0.058 4.378 4.320 0.000 0.000 0.204 58 K C 1.633 178.228 176.600 -0.007 0.000 1.052 58 K CA 1.554 57.837 56.287 -0.007 0.000 0.945 58 K CB -0.322 32.175 32.500 -0.006 0.000 0.722 58 K HN 0.234 nan 8.250 nan 0.000 0.443 59 A N 0.452 123.268 122.820 -0.006 0.000 2.125 59 A HA -0.143 4.177 4.320 0.000 0.000 0.219 59 A C 1.978 179.557 177.584 -0.008 0.000 1.156 59 A CA 1.748 53.782 52.037 -0.007 0.000 0.671 59 A CB -0.457 18.540 19.000 -0.005 0.000 0.794 59 A HN 0.571 nan 8.150 nan 0.000 0.459 60 E N -0.894 119.301 120.200 -0.008 0.000 2.340 60 E HA -0.029 4.321 4.350 0.000 0.000 0.194 60 E C 1.962 178.555 176.600 -0.012 0.000 0.996 60 E CA 0.703 57.098 56.400 -0.009 0.000 0.869 60 E CB -0.025 29.671 29.700 -0.007 0.000 0.835 60 E HN 0.543 nan 8.360 nan 0.000 0.493 61 S N 0.369 116.061 115.700 -0.012 0.000 2.355 61 S HA -0.142 4.328 4.470 0.000 0.000 0.210 61 S C 1.949 176.537 174.600 -0.020 0.000 1.035 61 S CA 1.098 59.289 58.200 -0.015 0.000 1.011 61 S CB -0.541 62.651 63.200 -0.013 0.000 1.000 61 S HN 0.336 nan 8.310 nan 0.000 0.423 62 L N 1.270 122.482 121.223 -0.018 0.000 2.095 62 L HA -0.260 4.080 4.340 0.000 0.000 0.229 62 L C 2.384 179.239 176.870 -0.026 0.000 1.097 62 L CA 2.259 57.086 54.840 -0.021 0.000 0.813 62 L CB -0.668 41.382 42.059 -0.016 0.000 0.907 62 L HN 0.489 nan 8.230 nan 0.000 0.445 63 I N -1.170 119.387 120.570 -0.022 0.000 2.072 63 I HA -0.333 3.837 4.170 0.000 0.000 0.235 63 I C 2.238 178.333 176.117 -0.037 0.000 1.058 63 I CA 1.691 62.977 61.300 -0.024 0.000 1.320 63 I CB -0.663 37.328 38.000 -0.015 0.000 1.047 63 I HN 0.321 nan 8.210 nan 0.000 0.397 64 D N 0.919 121.300 120.400 -0.032 0.000 2.203 64 D HA -0.194 4.446 4.640 0.000 0.000 0.199 64 D C 2.156 178.418 176.300 -0.062 0.000 0.997 64 D CA 1.260 55.236 54.000 -0.040 0.000 0.863 64 D CB -0.008 40.776 40.800 -0.027 0.000 0.928 64 D HN 0.287 nan 8.370 nan 0.000 0.458 65 K N 0.549 120.917 120.400 -0.053 0.000 1.984 65 K HA -0.037 4.283 4.320 0.000 0.000 0.209 65 K C 1.934 178.482 176.600 -0.087 0.000 1.046 65 K CA 0.749 57.000 56.287 -0.060 0.000 0.934 65 K CB -0.414 32.061 32.500 -0.041 0.000 0.717 65 K HN -0.006 nan 8.250 nan 0.000 0.438 66 A N 1.027 123.801 122.820 -0.076 0.000 2.263 66 A HA 0.051 4.371 4.320 0.000 0.000 0.205 66 A C 1.912 179.406 177.584 -0.150 0.000 1.226 66 A CA 1.292 53.278 52.037 -0.085 0.000 0.810 66 A CB -0.495 18.476 19.000 -0.048 0.000 0.784 66 A HN 0.340 nan 8.150 nan 0.000 0.486 67 A N 0.113 122.804 122.820 -0.216 0.000 1.943 67 A HA 0.034 4.354 4.320 0.000 0.000 0.213 67 A C 2.032 179.114 177.584 -0.836 0.000 1.181 67 A CA 1.108 52.895 52.037 -0.417 0.000 0.653 67 A CB -0.217 18.638 19.000 -0.241 0.000 0.833 67 A HN 0.480 nan 8.150 nan 0.000 0.451 68 K N 0.099 120.254 120.400 -0.409 0.000 2.020 68 K HA -0.111 4.209 4.320 0.000 0.000 0.212 68 K C 1.476 177.946 176.600 -0.216 0.000 1.050 68 K CA 1.170 57.291 56.287 -0.277 0.000 0.929 68 K CB -0.513 31.913 32.500 -0.124 0.000 0.714 68 K HN 0.447 nan 8.250 nan 0.000 0.443 69 G N -0.177 108.533 108.800 -0.151 0.000 2.494 69 G HA2 0.044 4.004 3.960 0.000 0.000 0.270 69 G HA3 0.044 4.004 3.960 0.000 0.000 0.270 69 G C 0.303 175.237 174.900 0.057 0.000 1.423 69 G CA -0.471 44.610 45.100 -0.031 0.000 1.055 69 G HN 0.090 nan 8.290 nan 0.000 0.536 70 S N -0.479 115.267 115.700 0.077 0.000 2.634 70 S HA 0.110 4.580 4.470 0.000 0.000 0.221 70 S C 1.665 176.307 174.600 0.070 0.000 0.952 70 S CA 0.197 58.463 58.200 0.110 0.000 0.930 70 S CB -0.094 63.144 63.200 0.065 0.000 0.780 70 S HN 0.574 nan 8.310 nan 0.000 0.498 71 T N 2.414 116.989 114.554 0.034 0.000 4.971 71 T HA 0.148 4.498 4.350 0.000 0.000 0.217 71 T C 1.033 175.755 174.700 0.036 0.000 0.770 71 T CA -0.006 62.104 62.100 0.017 0.000 2.187 71 T CB -0.256 68.606 68.868 -0.009 0.000 1.552 71 T HN 0.229 nan 8.240 nan 0.000 0.277 72 L N -0.052 121.180 121.223 0.015 0.000 2.475 72 L HA 0.293 4.633 4.340 0.000 0.000 0.212 72 L C 0.574 177.501 176.870 0.094 0.000 1.204 72 L CA -0.037 54.826 54.840 0.038 0.000 0.843 72 L CB 0.469 42.533 42.059 0.009 0.000 1.360 72 L HN 0.573 nan 8.230 nan 0.000 0.527 73 H N -1.751 117.318 119.070 -0.002 0.000 3.033 73 H HA 0.159 4.715 4.556 0.000 0.000 0.243 73 H C -0.392 174.936 175.328 -0.001 0.000 1.543 73 H CA -0.100 55.947 56.048 -0.002 0.000 1.216 73 H CB 0.303 30.064 29.762 -0.002 0.000 1.858 73 H HN 0.472 nan 8.280 nan 0.000 0.738 74 K N -0.554 120.054 120.400 0.346 0.000 2.102 74 K HA -0.254 4.066 4.320 0.000 0.000 0.126 74 K C 1.129 177.800 176.600 0.118 0.000 1.412 74 K CA 1.997 58.355 56.287 0.118 0.000 0.569 74 K CB -1.508 31.007 32.500 0.024 0.000 0.531 74 K HN 0.708 nan 8.250 nan 0.000 0.961 75 N N 0.745 119.479 118.700 0.058 0.000 2.376 75 N HA 0.116 4.856 4.740 0.000 0.000 0.177 75 N C 1.566 177.099 175.510 0.038 0.000 1.024 75 N CA 1.277 54.352 53.050 0.041 0.000 0.893 75 N CB -0.349 38.152 38.487 0.023 0.000 0.980 75 N HN 0.557 nan 8.380 nan 0.000 0.439 76 A N 1.393 124.238 122.820 0.043 0.000 1.923 76 A HA -0.304 4.016 4.320 0.000 0.000 0.222 76 A C 2.352 179.952 177.584 0.027 0.000 1.258 76 A CA 2.633 54.691 52.037 0.034 0.000 0.670 76 A CB -1.358 17.668 19.000 0.043 0.000 0.834 76 A HN 0.369 nan 8.150 nan 0.000 0.470 77 A N -0.699 122.140 122.820 0.031 0.000 1.877 77 A HA 0.136 4.456 4.320 0.000 0.000 0.216 77 A C 2.570 180.162 177.584 0.012 0.000 1.186 77 A CA 2.515 54.560 52.037 0.013 0.000 0.620 77 A CB -1.240 17.762 19.000 0.003 0.000 0.822 77 A HN 1.474 nan 8.150 nan 0.000 0.443 78 A N -0.585 122.246 122.820 0.018 0.000 2.042 78 A HA -0.237 4.083 4.320 0.000 0.000 0.222 78 A C 2.233 179.823 177.584 0.010 0.000 1.167 78 A CA 1.996 54.042 52.037 0.014 0.000 0.649 78 A CB -0.403 18.608 19.000 0.018 0.000 0.809 78 A HN 0.602 nan 8.150 nan 0.000 0.457 79 R N -1.504 119.003 120.500 0.011 0.000 2.048 79 R HA 0.062 4.402 4.340 0.000 0.000 0.221 79 R C 2.420 178.724 176.300 0.006 0.000 1.174 79 R CA 0.617 56.722 56.100 0.009 0.000 0.971 79 R CB -0.321 29.985 30.300 0.010 0.000 0.863 79 R HN 0.328 nan 8.270 nan 0.000 0.439 80 R N 1.590 122.094 120.500 0.006 0.000 2.191 80 R HA -0.272 4.068 4.340 0.000 0.000 0.248 80 R C 1.988 178.289 176.300 0.002 0.000 1.127 80 R CA 2.011 58.113 56.100 0.004 0.000 0.943 80 R CB -0.692 29.610 30.300 0.002 0.000 0.891 80 R HN 0.308 nan 8.270 nan 0.000 0.439 81 K N 0.494 120.895 120.400 0.002 0.000 1.969 81 K HA -0.133 4.187 4.320 0.000 0.000 0.216 81 K C 2.153 178.754 176.600 0.002 0.000 1.048 81 K CA 1.901 58.188 56.287 0.001 0.000 0.948 81 K CB -0.529 31.972 32.500 0.001 0.000 0.726 81 K HN 0.232 nan 8.250 nan 0.000 0.442 82 S N 0.833 116.534 115.700 0.003 0.000 2.488 82 S HA -0.146 4.324 4.470 0.000 0.000 0.246 82 S C 1.762 176.364 174.600 0.002 0.000 0.992 82 S CA 1.099 59.301 58.200 0.003 0.000 0.963 82 S CB -0.129 63.073 63.200 0.004 0.000 0.754 82 S HN 0.225 nan 8.310 nan 0.000 0.519 83 R N -0.751 119.750 120.500 0.002 0.000 2.282 83 R HA 0.321 4.661 4.340 0.000 0.000 0.195 83 R C 1.898 178.198 176.300 0.001 0.000 0.909 83 R CA 0.032 56.133 56.100 0.002 0.000 1.039 83 R CB -0.076 30.226 30.300 0.003 0.000 1.015 83 R HN 0.346 nan 8.270 nan 0.000 0.513 84 L N 1.275 122.498 121.223 0.001 0.000 2.145 84 L HA 0.028 4.368 4.340 0.000 0.000 0.201 84 L C 2.154 179.024 176.870 -0.000 0.000 1.075 84 L CA 1.596 56.436 54.840 0.000 0.000 0.773 84 L CB -0.359 41.700 42.059 -0.001 0.000 0.936 84 L HN 0.131 nan 8.230 nan 0.000 0.451 85 M N -1.146 118.454 119.600 -0.000 0.000 2.123 85 M HA -0.143 4.337 4.480 0.000 0.000 0.263 85 M C 2.225 178.526 176.300 0.000 0.000 1.069 85 M CA 1.420 56.720 55.300 -0.000 0.000 1.133 85 M CB -1.093 31.507 32.600 -0.000 0.000 1.356 85 M HN 0.054 nan 8.290 nan 0.000 0.415 86 R N 1.037 121.537 120.500 0.001 0.000 2.226 86 R HA -0.195 4.145 4.340 0.000 0.000 0.246 86 R C 2.008 178.308 176.300 0.001 0.000 1.161 86 R CA 1.778 57.879 56.100 0.001 0.000 0.997 86 R CB -0.036 30.265 30.300 0.001 0.000 0.870 86 R HN 0.266 nan 8.270 nan 0.000 0.465 87 K N -0.326 120.074 120.400 0.000 0.000 2.108 87 K HA 0.044 4.364 4.320 0.000 0.000 0.204 87 K C 1.547 178.147 176.600 0.000 0.000 1.036 87 K CA 1.186 57.473 56.287 0.000 0.000 0.965 87 K CB -0.078 32.422 32.500 0.000 0.000 0.804 87 K HN 0.015 nan 8.250 nan 0.000 0.454 88 V N 1.804 121.718 119.914 -0.000 0.000 3.330 88 V HA -0.098 4.022 4.120 0.000 0.000 0.273 88 V C 2.188 178.282 176.094 -0.000 0.000 1.179 88 V CA 1.578 63.878 62.300 -0.000 0.000 1.174 88 V CB -0.728 31.094 31.823 -0.001 0.000 0.794 88 V HN 0.264 nan 8.190 nan 0.000 0.527 89 R N 0.037 120.537 120.500 -0.000 0.000 2.087 89 R HA 0.076 4.416 4.340 0.000 0.000 0.213 89 R C 1.934 178.234 176.300 0.000 0.000 1.137 89 R CA 0.452 56.551 56.100 -0.000 0.000 1.022 89 R CB 0.024 30.324 30.300 0.000 0.000 0.920 89 R HN 0.413 nan 8.270 nan 0.000 0.451 90 Q N 0.518 120.318 119.800 0.000 0.000 2.259 90 Q HA 0.123 4.463 4.340 0.000 0.000 0.228 90 Q C 0.516 176.516 176.000 0.000 0.000 0.909 90 Q CA 0.065 55.868 55.803 0.000 0.000 0.948 90 Q CB 0.318 29.056 28.738 0.000 0.000 1.041 90 Q HN 0.411 nan 8.270 nan 0.000 0.445 91 L N -2.417 118.806 121.223 -0.000 0.000 2.658 91 L HA 0.086 4.426 4.340 0.000 0.000 0.201 91 L C 1.254 178.124 176.870 -0.000 0.000 1.050 91 L CA -0.025 54.815 54.840 -0.000 0.000 0.893 91 L CB -0.050 42.009 42.059 -0.000 0.000 1.503 91 L HN 0.157 nan 8.230 nan 0.000 0.485 92 L N 1.511 122.734 121.223 -0.000 0.000 2.675 92 L HA -0.043 4.297 4.340 0.000 0.000 0.238 92 L C 1.932 178.802 176.870 -0.000 0.000 1.155 92 L CA 0.561 55.401 54.840 -0.000 0.000 0.881 92 L CB -0.107 41.952 42.059 -0.000 0.000 1.008 92 L HN 0.340 nan 8.230 nan 0.000 0.443 93 E N 0.755 120.954 120.200 -0.000 0.000 2.476 93 E HA 0.044 4.394 4.350 0.000 0.000 0.196 93 E C 0.735 177.335 176.600 -0.000 0.000 1.029 93 E CA 0.023 56.423 56.400 -0.000 0.000 0.896 93 E CB 0.573 30.273 29.700 0.000 0.000 1.012 93 E HN 0.294 nan 8.360 nan 0.000 0.475 94 A N 0.795 123.615 122.820 -0.000 0.000 3.163 94 A HA 0.572 4.892 4.320 0.000 0.000 0.283 94 A C 0.665 178.249 177.584 -0.000 0.000 1.412 94 A CA 0.381 52.418 52.037 -0.000 0.000 1.053 94 A CB -0.570 18.430 19.000 -0.000 0.000 1.082 94 A HN 0.433 nan 8.150 nan 0.000 0.639 95 A N -1.457 121.363 122.820 -0.000 0.000 3.201 95 A HA 0.017 4.337 4.320 0.000 0.000 0.268 95 A C 1.208 178.792 177.584 -0.000 0.000 1.372 95 A CA 0.994 53.031 52.037 -0.000 0.000 0.753 95 A CB -1.561 17.439 19.000 -0.000 0.000 1.029 95 A HN 1.707 nan 8.150 nan 0.000 0.498 96 G N -0.699 108.100 108.800 -0.000 0.000 2.833 96 G HA2 0.625 4.585 3.960 0.000 0.000 0.214 96 G HA3 0.625 4.585 3.960 0.000 0.000 0.214 96 G C 0.971 175.870 174.900 -0.000 0.000 1.075 96 G CA 1.512 46.612 45.100 -0.000 0.000 0.799 96 G HN 2.535 nan 8.290 nan 0.000 0.541 97 A N 1.177 123.997 122.820 -0.000 0.000 1.417 97 A HA -0.034 4.286 4.320 0.000 0.000 0.175 97 A C -1.091 176.493 177.584 -0.000 0.000 1.209 97 A CA 0.517 52.554 52.037 -0.000 0.000 0.621 97 A CB -0.649 18.350 19.000 -0.000 0.000 1.088 97 A HN 0.267 nan 8.150 nan 0.000 0.157 98 P HA 0.107 nan 4.420 nan 0.000 0.261 98 P C 0.888 178.187 177.300 -0.001 0.000 1.650 98 P CA 0.057 63.157 63.100 -0.001 0.000 0.846 98 P CB -0.132 31.567 31.700 -0.001 0.000 1.758 99 L N -0.782 120.440 121.223 -0.001 0.000 2.651 99 L HA -0.096 4.244 4.340 0.000 0.000 0.236 99 L C 0.801 177.670 176.870 -0.001 0.000 1.173 99 L CA 0.690 55.530 54.840 -0.001 0.000 0.843 99 L CB -0.495 41.564 42.059 -0.001 0.000 0.964 99 L HN 0.057 nan 8.230 nan 0.000 0.454 100 I N -0.389 120.180 120.570 -0.001 0.000 2.315 100 I HA 0.176 4.346 4.170 0.000 0.000 0.291 100 I C 1.195 177.311 176.117 -0.001 0.000 1.006 100 I CA -0.139 61.161 61.300 -0.001 0.000 1.265 100 I CB 1.115 39.114 38.000 -0.001 0.000 1.387 100 I HN -0.166 nan 8.210 nan 0.000 0.475 101 G N 5.349 114.148 108.800 -0.001 0.000 2.843 101 G HA2 0.381 4.341 3.960 0.000 0.000 0.275 101 G HA3 0.381 4.341 3.960 0.000 0.000 0.275 101 G C 0.586 175.485 174.900 -0.002 0.000 0.709 101 G CA -0.029 45.070 45.100 -0.001 0.000 2.089 101 G HN 0.835 nan 8.290 nan 0.000 0.571 102 G N 0.688 109.487 108.800 -0.002 0.000 2.714 102 G HA2 0.443 4.403 3.960 0.000 0.000 0.197 102 G HA3 0.443 4.403 3.960 0.000 0.000 0.197 102 G C 1.229 176.128 174.900 -0.002 0.000 1.449 102 G CA 0.092 45.190 45.100 -0.002 0.000 1.065 102 G HN 0.477 nan 8.290 nan 0.000 0.575 103 G N -1.154 107.645 108.800 -0.002 0.000 2.920 103 G HA2 0.262 4.222 3.960 0.000 0.000 0.208 103 G HA3 0.262 4.222 3.960 0.000 0.000 0.208 103 G C 0.448 175.347 174.900 -0.001 0.000 1.159 103 G CA -0.070 45.028 45.100 -0.002 0.000 0.784 103 G HN 0.272 nan 8.290 nan 0.000 0.535 104 L N 1.341 122.563 121.223 -0.001 0.000 2.344 104 L HA 0.519 4.859 4.340 0.000 0.000 0.272 104 L C -0.125 176.745 176.870 -0.001 0.000 1.035 104 L CA -0.775 54.064 54.840 -0.001 0.000 0.807 104 L CB 2.036 44.094 42.059 -0.001 0.000 1.237 104 L HN 0.063 nan 8.230 nan 0.000 0.442 105 S N 2.865 118.565 115.700 -0.000 0.000 2.448 105 S HA 0.707 5.177 4.470 0.000 0.000 0.320 105 S C 0.036 174.636 174.600 -0.000 0.000 1.071 105 S CA -0.827 57.373 58.200 -0.000 0.000 1.113 105 S CB 1.423 64.623 63.200 -0.000 0.000 0.972 105 S HN 0.760 nan 8.310 nan 0.000 0.465 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486