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 1fjg_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG 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 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 1.750 120.446 118.700 -0.007 0.000 2.580 9 N HA -0.182 4.558 4.740 0.000 0.000 0.301 9 N C -1.133 174.375 175.510 -0.003 0.000 1.276 9 N CA 0.644 53.690 53.050 -0.006 0.000 0.711 9 N CB -0.232 38.252 38.487 -0.006 0.000 0.978 9 N HN 0.338 nan 8.380 nan 0.000 0.538 10 L N 1.890 123.112 121.223 -0.002 0.000 2.261 10 L HA 0.169 4.509 4.340 0.000 0.000 0.289 10 L C 1.198 178.071 176.870 0.005 0.000 1.059 10 L CA 0.077 54.918 54.840 0.002 0.000 0.816 10 L CB 0.842 42.903 42.059 0.004 0.000 1.191 10 L HN 0.324 nan 8.230 nan 0.000 0.431 11 S N 3.935 119.638 115.700 0.005 0.000 2.488 11 S HA -0.098 4.372 4.470 0.000 0.000 0.246 11 S C 1.442 176.050 174.600 0.013 0.000 0.992 11 S CA 1.142 59.346 58.200 0.008 0.000 0.963 11 S CB -0.187 63.017 63.200 0.007 0.000 0.754 11 S HN 0.801 nan 8.310 nan 0.000 0.519 12 A N 0.532 123.361 122.820 0.015 0.000 2.604 12 A HA 0.371 4.691 4.320 0.000 0.000 0.248 12 A C 1.222 178.826 177.584 0.033 0.000 1.466 12 A CA -0.023 52.027 52.037 0.022 0.000 1.222 12 A CB -0.584 18.427 19.000 0.020 0.000 0.945 12 A HN 0.490 nan 8.150 nan 0.000 0.600 13 L N -1.365 119.876 121.223 0.030 0.000 2.513 13 L HA 0.078 4.418 4.340 0.000 0.000 0.222 13 L C 2.358 179.264 176.870 0.060 0.000 1.096 13 L CA 0.533 55.394 54.840 0.036 0.000 0.857 13 L CB -0.028 42.037 42.059 0.009 0.000 1.026 13 L HN 0.591 nan 8.230 nan 0.000 0.469 14 K N -0.110 120.317 120.400 0.044 0.000 2.097 14 K HA -0.179 4.141 4.320 0.000 0.000 0.206 14 K C 2.211 178.841 176.600 0.051 0.000 1.049 14 K CA 0.953 57.264 56.287 0.041 0.000 0.933 14 K CB 0.149 32.664 32.500 0.026 0.000 0.717 14 K HN 0.105 nan 8.250 nan 0.000 0.442 15 R N 0.186 120.717 120.500 0.052 0.000 2.080 15 R HA -0.165 4.175 4.340 0.000 0.000 0.236 15 R C 2.347 178.683 176.300 0.059 0.000 1.137 15 R CA 1.531 57.658 56.100 0.045 0.000 0.943 15 R CB -1.141 29.183 30.300 0.041 0.000 0.846 15 R HN 0.494 nan 8.270 nan 0.000 0.431 16 H N 0.838 119.909 119.070 0.002 0.000 2.421 16 H HA -0.030 4.526 4.556 0.000 0.000 0.298 16 H C 2.062 177.391 175.328 0.002 0.000 1.087 16 H CA 1.499 57.548 56.048 0.002 0.000 1.330 16 H CB 0.144 29.907 29.762 0.002 0.000 1.388 16 H HN 0.081 nan 8.280 nan 0.000 0.526 17 R N 0.256 120.864 120.500 0.180 0.000 2.080 17 R HA -0.163 4.177 4.340 0.000 0.000 0.236 17 R C 2.659 178.983 176.300 0.040 0.000 1.137 17 R CA 2.013 58.184 56.100 0.117 0.000 0.943 17 R CB -0.010 30.335 30.300 0.075 0.000 0.846 17 R HN 0.422 nan 8.270 nan 0.000 0.431 18 Q N -0.306 119.505 119.800 0.019 0.000 2.030 18 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 18 Q C 2.209 178.188 176.000 -0.035 0.000 0.986 18 Q CA 2.360 58.161 55.803 -0.004 0.000 0.843 18 Q CB -0.120 28.617 28.738 -0.000 0.000 0.904 18 Q HN 0.418 nan 8.270 nan 0.000 0.420 19 S N 0.705 116.363 115.700 -0.070 0.000 2.372 19 S HA -0.242 4.228 4.470 0.000 0.000 0.227 19 S C 1.932 176.459 174.600 -0.122 0.000 1.044 19 S CA 1.453 59.584 58.200 -0.115 0.000 1.050 19 S CB -0.842 62.238 63.200 -0.200 0.000 0.901 19 S HN 0.362 nan 8.310 nan 0.000 0.447 20 L N 1.143 122.280 121.223 -0.144 0.000 2.012 20 L HA -0.153 4.187 4.340 0.000 0.000 0.210 20 L C 2.956 179.801 176.870 -0.042 0.000 1.073 20 L CA 1.937 56.724 54.840 -0.088 0.000 0.748 20 L CB -0.603 41.438 42.059 -0.030 0.000 0.891 20 L HN 0.380 nan 8.230 nan 0.000 0.431 21 K N -0.101 120.283 120.400 -0.027 0.000 2.057 21 K HA -0.158 4.162 4.320 0.000 0.000 0.207 21 K C 2.247 178.834 176.600 -0.022 0.000 1.049 21 K CA 1.264 57.541 56.287 -0.016 0.000 0.931 21 K CB -0.153 32.342 32.500 -0.008 0.000 0.714 21 K HN 0.276 nan 8.250 nan 0.000 0.440 22 R N 0.627 121.111 120.500 -0.028 0.000 2.091 22 R HA -0.143 4.197 4.340 0.000 0.000 0.238 22 R C 2.469 178.750 176.300 -0.031 0.000 1.136 22 R CA 1.467 57.550 56.100 -0.028 0.000 0.959 22 R CB -0.276 30.006 30.300 -0.029 0.000 0.856 22 R HN 0.190 nan 8.270 nan 0.000 0.437 23 R N 1.003 121.480 120.500 -0.038 0.000 2.082 23 R HA -0.173 4.167 4.340 0.000 0.000 0.234 23 R C 2.149 178.434 176.300 -0.026 0.000 1.136 23 R CA 1.635 57.714 56.100 -0.036 0.000 0.935 23 R CB -0.519 29.754 30.300 -0.046 0.000 0.842 23 R HN 0.156 nan 8.270 nan 0.000 0.430 24 L N 1.296 122.505 121.223 -0.023 0.000 2.263 24 L HA -0.135 4.205 4.340 0.000 0.000 0.216 24 L C 2.320 179.180 176.870 -0.016 0.000 1.111 24 L CA 1.770 56.601 54.840 -0.016 0.000 0.773 24 L CB -0.513 41.540 42.059 -0.011 0.000 0.906 24 L HN 0.203 nan 8.230 nan 0.000 0.439 25 R N -0.696 119.792 120.500 -0.019 0.000 2.062 25 R HA -0.041 4.299 4.340 0.000 0.000 0.226 25 R C 2.106 178.392 176.300 -0.024 0.000 1.125 25 R CA 1.360 57.447 56.100 -0.020 0.000 0.966 25 R CB -0.169 30.118 30.300 -0.021 0.000 0.861 25 R HN 0.430 nan 8.270 nan 0.000 0.433 26 N N 0.956 119.640 118.700 -0.027 0.000 2.106 26 N HA -0.192 4.548 4.740 0.000 0.000 0.188 26 N C 1.428 176.923 175.510 -0.024 0.000 1.029 26 N CA 0.840 53.872 53.050 -0.030 0.000 0.848 26 N CB -0.295 38.173 38.487 -0.031 0.000 1.007 26 N HN 0.116 nan 8.380 nan 0.000 0.423 27 K N 1.608 121.995 120.400 -0.021 0.000 2.107 27 K HA -0.157 4.163 4.320 0.000 0.000 0.211 27 K C 1.759 178.350 176.600 -0.015 0.000 1.049 27 K CA 1.594 57.871 56.287 -0.016 0.000 0.927 27 K CB -0.300 32.192 32.500 -0.014 0.000 0.714 27 K HN 0.163 nan 8.250 nan 0.000 0.452 28 A N 1.136 123.947 122.820 -0.015 0.000 1.854 28 A HA -0.122 4.198 4.320 0.000 0.000 0.214 28 A C 2.100 179.675 177.584 -0.015 0.000 1.192 28 A CA 1.625 53.654 52.037 -0.014 0.000 0.611 28 A CB -0.356 18.636 19.000 -0.013 0.000 0.832 28 A HN 0.372 nan 8.150 nan 0.000 0.442 29 K N 0.009 120.398 120.400 -0.020 0.000 2.113 29 K HA -0.178 4.142 4.320 0.000 0.000 0.208 29 K C 2.012 178.600 176.600 -0.020 0.000 1.047 29 K CA 1.756 58.030 56.287 -0.022 0.000 0.928 29 K CB -0.191 32.291 32.500 -0.030 0.000 0.716 29 K HN 0.398 nan 8.250 nan 0.000 0.446 30 K N 0.328 120.716 120.400 -0.020 0.000 2.148 30 K HA -0.033 4.287 4.320 0.000 0.000 0.204 30 K C 2.251 178.844 176.600 -0.013 0.000 1.050 30 K CA 1.056 57.333 56.287 -0.017 0.000 0.942 30 K CB 0.086 32.576 32.500 -0.016 0.000 0.724 30 K HN 0.011 nan 8.250 nan 0.000 0.446 31 S N 0.924 116.617 115.700 -0.012 0.000 2.355 31 S HA -0.128 4.342 4.470 0.000 0.000 0.222 31 S C 2.112 176.707 174.600 -0.009 0.000 1.031 31 S CA 1.145 59.340 58.200 -0.009 0.000 0.993 31 S CB -0.190 63.005 63.200 -0.008 0.000 0.859 31 S HN 0.421 nan 8.310 nan 0.000 0.453 32 A N 1.898 124.712 122.820 -0.010 0.000 1.873 32 A HA -0.132 4.188 4.320 0.000 0.000 0.218 32 A C 2.057 179.635 177.584 -0.009 0.000 1.193 32 A CA 1.500 53.532 52.037 -0.009 0.000 0.629 32 A CB -0.947 18.047 19.000 -0.010 0.000 0.826 32 A HN 0.457 nan 8.150 nan 0.000 0.447 33 I N -0.460 120.104 120.570 -0.010 0.000 2.068 33 I HA -0.380 3.790 4.170 0.000 0.000 0.238 33 I C 2.589 178.701 176.117 -0.007 0.000 1.046 33 I CA 2.213 63.507 61.300 -0.010 0.000 1.306 33 I CB -0.476 37.517 38.000 -0.012 0.000 1.023 33 I HN 0.358 nan 8.210 nan 0.000 0.399 34 K N 0.229 120.625 120.400 -0.007 0.000 2.000 34 K HA -0.211 4.109 4.320 0.000 0.000 0.218 34 K C 2.043 178.640 176.600 -0.005 0.000 1.053 34 K CA 2.465 58.748 56.287 -0.006 0.000 0.946 34 K CB -0.717 31.780 32.500 -0.005 0.000 0.723 34 K HN 0.332 nan 8.250 nan 0.000 0.446 35 T N 2.297 116.848 114.554 -0.005 0.000 2.592 35 T HA -0.221 4.129 4.350 0.000 0.000 0.267 35 T C 1.863 176.561 174.700 -0.004 0.000 1.060 35 T CA 1.669 63.766 62.100 -0.004 0.000 1.167 35 T CB -0.443 68.422 68.868 -0.005 0.000 0.863 35 T HN 0.138 nan 8.240 nan 0.000 0.431 36 L N 0.705 121.926 121.223 -0.005 0.000 2.042 36 L HA -0.146 4.194 4.340 0.000 0.000 0.210 36 L C 2.914 179.782 176.870 -0.004 0.000 1.076 36 L CA 1.250 56.088 54.840 -0.004 0.000 0.749 36 L CB -0.764 41.292 42.059 -0.005 0.000 0.893 36 L HN 0.301 nan 8.230 nan 0.000 0.432 37 S N 0.088 115.786 115.700 -0.004 0.000 2.351 37 S HA -0.222 4.248 4.470 0.000 0.000 0.220 37 S C 1.870 176.469 174.600 -0.002 0.000 1.035 37 S CA 1.486 59.684 58.200 -0.003 0.000 1.031 37 S CB -0.198 63.000 63.200 -0.003 0.000 0.928 37 S HN 0.381 nan 8.310 nan 0.000 0.433 38 K N 1.294 121.693 120.400 -0.003 0.000 2.020 38 K HA -0.193 4.127 4.320 0.000 0.000 0.212 38 K C 2.260 178.858 176.600 -0.002 0.000 1.050 38 K CA 1.440 57.725 56.287 -0.002 0.000 0.929 38 K CB -0.257 32.242 32.500 -0.002 0.000 0.714 38 K HN 0.234 nan 8.250 nan 0.000 0.443 39 K N 0.727 121.125 120.400 -0.002 0.000 2.034 39 K HA -0.249 4.071 4.320 0.000 0.000 0.214 39 K C 2.224 178.823 176.600 -0.002 0.000 1.051 39 K CA 1.731 58.016 56.287 -0.002 0.000 0.931 39 K CB -0.224 32.275 32.500 -0.002 0.000 0.715 39 K HN 0.217 nan 8.250 nan 0.000 0.446 40 A N 0.459 123.278 122.820 -0.002 0.000 1.877 40 A HA -0.132 4.188 4.320 0.000 0.000 0.216 40 A C 2.294 179.877 177.584 -0.001 0.000 1.186 40 A CA 1.803 53.839 52.037 -0.002 0.000 0.620 40 A CB -0.761 18.238 19.000 -0.002 0.000 0.822 40 A HN 0.199 nan 8.150 nan 0.000 0.443 41 V N -0.071 119.842 119.914 -0.001 0.000 2.255 41 V HA -0.298 3.822 4.120 0.000 0.000 0.247 41 V C 2.799 178.893 176.094 -0.001 0.000 1.051 41 V CA 2.245 64.544 62.300 -0.001 0.000 1.018 41 V CB -0.751 31.072 31.823 -0.001 0.000 0.641 41 V HN 0.584 nan 8.190 nan 0.000 0.445 42 Q N -0.472 119.327 119.800 -0.001 0.000 2.112 42 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 42 Q C 2.182 178.181 176.000 -0.001 0.000 0.987 42 Q CA 1.938 57.740 55.803 -0.001 0.000 0.858 42 Q CB -0.412 28.326 28.738 -0.001 0.000 0.905 42 Q HN 0.616 nan 8.270 nan 0.000 0.420 43 L N -0.664 120.558 121.223 -0.001 0.000 2.044 43 L HA -0.132 4.208 4.340 0.000 0.000 0.205 43 L C 2.477 179.347 176.870 -0.001 0.000 1.075 43 L CA 0.983 55.822 54.840 -0.001 0.000 0.747 43 L CB -0.729 41.330 42.059 -0.001 0.000 0.903 43 L HN 0.116 nan 8.230 nan 0.000 0.435 44 A N -0.577 122.242 122.820 -0.001 0.000 1.948 44 A HA -0.292 4.028 4.320 0.000 0.000 0.220 44 A C 2.273 179.857 177.584 -0.001 0.000 1.177 44 A CA 1.800 53.836 52.037 -0.001 0.000 0.636 44 A CB -0.580 18.419 19.000 -0.001 0.000 0.815 44 A HN 0.423 nan 8.150 nan 0.000 0.449 45 Q N -0.073 119.726 119.800 -0.001 0.000 2.002 45 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 45 Q C 1.865 177.865 176.000 -0.000 0.000 0.988 45 Q CA 2.373 58.176 55.803 -0.000 0.000 0.843 45 Q CB -0.511 28.227 28.738 -0.001 0.000 0.908 45 Q HN 0.647 nan 8.270 nan 0.000 0.420 46 E N -1.036 119.164 120.200 -0.001 0.000 2.219 46 E HA -0.127 4.223 4.350 0.000 0.000 0.198 46 E C 1.065 177.665 176.600 -0.000 0.000 0.998 46 E CA 1.456 57.856 56.400 -0.001 0.000 0.818 46 E CB -0.517 29.183 29.700 -0.001 0.000 0.741 46 E HN 0.682 nan 8.360 nan 0.000 0.477 47 G N -0.283 108.517 108.800 -0.000 0.000 2.194 47 G HA2 -0.315 3.645 3.960 0.000 0.000 0.236 47 G HA3 -0.315 3.645 3.960 0.000 0.000 0.236 47 G C -0.045 174.855 174.900 -0.000 0.000 0.987 47 G CA 0.130 45.230 45.100 -0.000 0.000 0.635 47 G HN 0.246 nan 8.290 nan 0.000 0.520 48 K N 1.510 121.910 120.400 -0.001 0.000 2.250 48 K HA 0.447 4.767 4.320 0.000 0.000 0.277 48 K C 1.725 178.325 176.600 -0.001 0.000 1.091 48 K CA 0.201 56.487 56.287 -0.001 0.000 1.046 48 K CB 0.737 33.236 32.500 -0.001 0.000 0.982 48 K HN 0.448 nan 8.250 nan 0.000 0.429 49 A N 4.605 127.424 122.820 -0.001 0.000 1.827 49 A HA -0.231 4.089 4.320 0.000 0.000 0.215 49 A C 1.753 179.337 177.584 -0.001 0.000 1.212 49 A CA 1.343 53.379 52.037 -0.000 0.000 0.624 49 A CB -0.342 18.658 19.000 -0.000 0.000 0.853 49 A HN 0.820 nan 8.150 nan 0.000 0.450 50 E N -0.162 120.037 120.200 -0.001 0.000 2.054 50 E HA -0.323 4.027 4.350 0.000 0.000 0.225 50 E C 2.016 178.616 176.600 -0.001 0.000 1.048 50 E CA 1.904 58.304 56.400 -0.001 0.000 0.899 50 E CB -0.565 29.134 29.700 -0.001 0.000 0.801 50 E HN 0.828 nan 8.360 nan 0.000 0.495 51 E N 0.999 121.199 120.200 -0.001 0.000 2.108 51 E HA -0.304 4.046 4.350 0.000 0.000 0.203 51 E C 2.192 178.792 176.600 -0.001 0.000 1.022 51 E CA 1.404 57.804 56.400 -0.001 0.000 0.823 51 E CB -0.446 29.254 29.700 -0.001 0.000 0.744 51 E HN 0.289 nan 8.360 nan 0.000 0.456 52 A N 1.939 124.759 122.820 -0.001 0.000 1.873 52 A HA -0.168 4.152 4.320 0.000 0.000 0.218 52 A C 2.404 179.987 177.584 -0.001 0.000 1.193 52 A CA 1.703 53.740 52.037 -0.001 0.000 0.629 52 A CB -0.868 18.131 19.000 -0.001 0.000 0.826 52 A HN 0.253 nan 8.150 nan 0.000 0.447 53 L N -0.749 120.473 121.223 -0.001 0.000 1.994 53 L HA -0.249 4.091 4.340 0.000 0.000 0.208 53 L C 2.655 179.525 176.870 -0.001 0.000 1.071 53 L CA 2.000 56.840 54.840 -0.001 0.000 0.745 53 L CB -0.523 41.536 42.059 -0.001 0.000 0.892 53 L HN 0.392 nan 8.230 nan 0.000 0.431 54 K N 0.224 120.624 120.400 -0.001 0.000 2.034 54 K HA -0.246 4.074 4.320 0.000 0.000 0.214 54 K C 2.004 178.603 176.600 -0.002 0.000 1.051 54 K CA 1.782 58.068 56.287 -0.001 0.000 0.931 54 K CB -0.438 32.061 32.500 -0.001 0.000 0.715 54 K HN 0.253 nan 8.250 nan 0.000 0.446 55 I N 1.055 121.624 120.570 -0.002 0.000 2.208 55 I HA -0.310 3.860 4.170 0.000 0.000 0.245 55 I C 2.724 178.840 176.117 -0.002 0.000 1.097 55 I CA 1.101 62.400 61.300 -0.002 0.000 1.363 55 I CB -0.251 37.748 38.000 -0.002 0.000 1.051 55 I HN 0.321 nan 8.210 nan 0.000 0.413 56 M N 0.662 120.261 119.600 -0.002 0.000 2.144 56 M HA -0.301 4.179 4.480 0.000 0.000 0.260 56 M C 2.383 178.682 176.300 -0.002 0.000 1.067 56 M CA 1.994 57.293 55.300 -0.002 0.000 1.095 56 M CB -0.171 32.428 32.600 -0.001 0.000 1.365 56 M HN 0.080 nan 8.290 nan 0.000 0.406 57 R N 0.539 121.038 120.500 -0.002 0.000 2.081 57 R HA -0.078 4.262 4.340 0.000 0.000 0.235 57 R C 2.088 178.386 176.300 -0.003 0.000 1.131 57 R CA 1.669 57.768 56.100 -0.002 0.000 0.960 57 R CB -0.534 29.765 30.300 -0.002 0.000 0.856 57 R HN 0.432 nan 8.270 nan 0.000 0.436 58 K N 0.130 120.528 120.400 -0.003 0.000 2.009 58 K HA -0.127 4.193 4.320 0.000 0.000 0.210 58 K C 2.180 178.777 176.600 -0.005 0.000 1.049 58 K CA 1.577 57.861 56.287 -0.004 0.000 0.929 58 K CB -0.379 32.118 32.500 -0.004 0.000 0.714 58 K HN 0.210 nan 8.250 nan 0.000 0.440 59 A N 1.774 124.591 122.820 -0.004 0.000 1.869 59 A HA -0.325 3.995 4.320 0.000 0.000 0.218 59 A C 2.152 179.733 177.584 -0.005 0.000 1.203 59 A CA 2.182 54.217 52.037 -0.005 0.000 0.638 59 A CB -0.808 18.190 19.000 -0.004 0.000 0.831 59 A HN 0.493 nan 8.150 nan 0.000 0.450 60 E N -0.518 119.680 120.200 -0.003 0.000 2.033 60 E HA -0.247 4.103 4.350 0.000 0.000 0.199 60 E C 2.262 178.860 176.600 -0.004 0.000 1.011 60 E CA 1.741 58.139 56.400 -0.003 0.000 0.815 60 E CB -0.294 29.405 29.700 -0.001 0.000 0.755 60 E HN 0.575 nan 8.360 nan 0.000 0.451 61 S N 0.082 115.780 115.700 -0.004 0.000 2.369 61 S HA -0.220 4.250 4.470 0.000 0.000 0.225 61 S C 2.087 176.682 174.600 -0.008 0.000 1.043 61 S CA 1.819 60.015 58.200 -0.005 0.000 1.074 61 S CB -0.530 62.667 63.200 -0.005 0.000 0.962 61 S HN 0.382 nan 8.310 nan 0.000 0.433 62 L N 0.797 122.014 121.223 -0.010 0.000 2.079 62 L HA -0.128 4.212 4.340 0.000 0.000 0.210 62 L C 2.435 179.295 176.870 -0.017 0.000 1.081 62 L CA 1.311 56.143 54.840 -0.014 0.000 0.752 62 L CB -0.624 41.427 42.059 -0.013 0.000 0.896 62 L HN 0.421 nan 8.230 nan 0.000 0.433 63 I N -0.423 120.139 120.570 -0.013 0.000 2.113 63 I HA -0.298 3.872 4.170 0.000 0.000 0.238 63 I C 2.229 178.337 176.117 -0.015 0.000 1.070 63 I CA 1.381 62.673 61.300 -0.014 0.000 1.332 63 I CB -0.511 37.485 38.000 -0.008 0.000 1.044 63 I HN 0.259 nan 8.210 nan 0.000 0.402 64 D N 1.120 121.515 120.400 -0.009 0.000 2.158 64 D HA -0.188 4.452 4.640 0.000 0.000 0.197 64 D C 2.150 178.443 176.300 -0.012 0.000 0.995 64 D CA 1.346 55.343 54.000 -0.005 0.000 0.846 64 D CB -0.076 40.724 40.800 -0.000 0.000 0.941 64 D HN 0.378 nan 8.370 nan 0.000 0.456 65 K N 0.429 120.818 120.400 -0.018 0.000 2.103 65 K HA -0.012 4.308 4.320 0.000 0.000 0.204 65 K C 2.149 178.721 176.600 -0.048 0.000 1.052 65 K CA 0.785 57.056 56.287 -0.026 0.000 0.945 65 K CB 0.032 32.519 32.500 -0.021 0.000 0.722 65 K HN -0.008 nan 8.250 nan 0.000 0.443 66 A N 1.527 124.315 122.820 -0.053 0.000 1.933 66 A HA -0.077 4.243 4.320 0.000 0.000 0.218 66 A C 2.275 179.775 177.584 -0.141 0.000 1.175 66 A CA 1.712 53.700 52.037 -0.082 0.000 0.628 66 A CB -0.482 18.481 19.000 -0.063 0.000 0.814 66 A HN 0.312 nan 8.150 nan 0.000 0.444 67 A N -0.782 121.977 122.820 -0.101 0.000 2.168 67 A HA 0.027 4.347 4.320 0.000 0.000 0.215 67 A C 1.916 179.433 177.584 -0.111 0.000 1.152 67 A CA 1.869 53.839 52.037 -0.112 0.000 0.716 67 A CB -0.301 18.704 19.000 0.007 0.000 0.794 67 A HN 0.399 nan 8.150 nan 0.000 0.465 68 K N 0.339 120.687 120.400 -0.086 0.000 2.002 68 K HA 0.007 4.327 4.320 0.000 0.000 0.209 68 K C 1.320 177.882 176.600 -0.063 0.000 1.048 68 K CA 1.504 57.772 56.287 -0.032 0.000 0.930 68 K CB -0.719 31.766 32.500 -0.025 0.000 0.714 68 K HN 0.383 nan 8.250 nan 0.000 0.438 69 G N -1.242 107.454 108.800 -0.174 0.000 2.641 69 G HA2 0.209 4.169 3.960 0.000 0.000 0.239 69 G HA3 0.209 4.169 3.960 0.000 0.000 0.239 69 G C -0.653 173.899 174.900 -0.581 0.000 1.402 69 G CA 0.009 45.001 45.100 -0.179 0.000 1.046 69 G HN 0.264 nan 8.290 nan 0.000 0.565 70 S N -1.171 114.338 115.700 -0.318 0.000 2.738 70 S HA 0.332 4.802 4.470 0.000 0.000 0.227 70 S C 0.521 175.007 174.600 -0.189 0.000 1.311 70 S CA -0.131 57.880 58.200 -0.315 0.000 1.249 70 S CB 0.531 63.815 63.200 0.140 0.000 1.030 70 S HN 0.338 nan 8.310 nan 0.000 0.512 71 T N 0.945 115.346 114.554 -0.255 0.000 2.990 71 T HA 0.407 4.757 4.350 0.000 0.000 0.249 71 T C 0.977 175.619 174.700 -0.098 0.000 1.039 71 T CA 0.034 62.059 62.100 -0.125 0.000 1.036 71 T CB 0.034 68.839 68.868 -0.104 0.000 0.994 71 T HN 0.439 nan 8.240 nan 0.000 0.489 72 L N -1.730 119.406 121.223 -0.145 0.000 2.186 72 L HA 0.292 4.632 4.340 0.000 0.000 0.182 72 L C -0.587 176.311 176.870 0.048 0.000 1.190 72 L CA -0.352 54.460 54.840 -0.047 0.000 1.051 72 L CB 0.420 42.453 42.059 -0.044 0.000 2.162 72 L HN 0.192 nan 8.230 nan 0.000 0.494 73 H N 2.436 121.504 119.070 -0.004 0.000 4.153 73 H HA -0.153 4.403 4.556 0.000 0.000 0.254 73 H C 0.319 175.646 175.328 -0.003 0.000 0.589 73 H CA 0.770 56.816 56.048 -0.003 0.000 0.710 73 H CB -0.024 29.735 29.762 -0.004 0.000 1.139 73 H HN 0.413 nan 8.280 nan 0.000 0.295 74 K N 2.009 122.503 120.400 0.156 0.000 1.858 74 K HA -0.430 3.890 4.320 0.000 0.000 0.111 74 K C 1.150 177.778 176.600 0.048 0.000 1.078 74 K CA 2.413 58.743 56.287 0.072 0.000 0.417 74 K CB -1.370 31.153 32.500 0.038 0.000 0.587 74 K HN 0.611 nan 8.250 nan 0.000 0.950 75 N N 1.901 120.622 118.700 0.034 0.000 2.049 75 N HA -0.171 4.569 4.740 0.000 0.000 0.198 75 N C 1.984 177.508 175.510 0.023 0.000 1.030 75 N CA 3.046 56.110 53.050 0.023 0.000 0.870 75 N CB -0.981 37.516 38.487 0.017 0.000 1.045 75 N HN 0.691 nan 8.380 nan 0.000 0.434 76 A N 0.797 123.635 122.820 0.029 0.000 1.869 76 A HA -0.167 4.153 4.320 0.000 0.000 0.218 76 A C 2.385 179.979 177.584 0.016 0.000 1.203 76 A CA 2.871 54.921 52.037 0.022 0.000 0.638 76 A CB -1.377 17.640 19.000 0.028 0.000 0.831 76 A HN 0.400 nan 8.150 nan 0.000 0.450 77 A N -0.580 122.252 122.820 0.020 0.000 1.908 77 A HA 0.131 4.451 4.320 0.000 0.000 0.218 77 A C 2.551 180.142 177.584 0.011 0.000 1.181 77 A CA 2.442 54.486 52.037 0.012 0.000 0.627 77 A CB -1.138 17.870 19.000 0.013 0.000 0.818 77 A HN 1.256 nan 8.150 nan 0.000 0.445 78 A N -0.554 122.275 122.820 0.014 0.000 1.908 78 A HA -0.201 4.119 4.320 0.000 0.000 0.218 78 A C 2.297 179.885 177.584 0.008 0.000 1.181 78 A CA 1.721 53.764 52.037 0.011 0.000 0.627 78 A CB -0.558 18.449 19.000 0.012 0.000 0.818 78 A HN 0.487 nan 8.150 nan 0.000 0.445 79 R N -0.442 120.063 120.500 0.008 0.000 2.091 79 R HA -0.151 4.189 4.340 0.000 0.000 0.238 79 R C 2.375 178.677 176.300 0.004 0.000 1.136 79 R CA 1.449 57.553 56.100 0.006 0.000 0.959 79 R CB -0.300 30.005 30.300 0.007 0.000 0.856 79 R HN 0.492 nan 8.270 nan 0.000 0.437 80 R N 0.855 121.357 120.500 0.004 0.000 2.082 80 R HA -0.143 4.197 4.340 0.000 0.000 0.234 80 R C 2.296 178.597 176.300 0.001 0.000 1.136 80 R CA 1.601 57.702 56.100 0.002 0.000 0.935 80 R CB -0.582 29.718 30.300 0.000 0.000 0.842 80 R HN 0.270 nan 8.270 nan 0.000 0.430 81 K N 0.942 121.343 120.400 0.002 0.000 2.074 81 K HA -0.136 4.184 4.320 0.000 0.000 0.209 81 K C 2.430 179.031 176.600 0.002 0.000 1.048 81 K CA 2.096 58.384 56.287 0.002 0.000 0.926 81 K CB -0.204 32.297 32.500 0.003 0.000 0.713 81 K HN 0.266 nan 8.250 nan 0.000 0.444 82 S N 1.320 117.022 115.700 0.002 0.000 2.348 82 S HA -0.159 4.311 4.470 0.000 0.000 0.221 82 S C 1.961 176.562 174.600 0.002 0.000 1.033 82 S CA 0.896 59.097 58.200 0.002 0.000 1.010 82 S CB -0.447 62.755 63.200 0.003 0.000 0.891 82 S HN 0.239 nan 8.310 nan 0.000 0.442 83 R N 0.685 121.186 120.500 0.001 0.000 2.159 83 R HA 0.101 4.441 4.340 0.000 0.000 0.237 83 R C 2.367 178.667 176.300 0.000 0.000 1.131 83 R CA 1.140 57.240 56.100 0.001 0.000 0.982 83 R CB -0.530 29.771 30.300 0.001 0.000 0.868 83 R HN 0.424 nan 8.270 nan 0.000 0.453 84 L N 0.284 121.507 121.223 0.000 0.000 2.034 84 L HA -0.092 4.248 4.340 0.000 0.000 0.203 84 L C 2.215 179.085 176.870 -0.000 0.000 1.074 84 L CA 1.300 56.140 54.840 -0.000 0.000 0.748 84 L CB -0.101 41.958 42.059 -0.001 0.000 0.905 84 L HN 0.226 nan 8.230 nan 0.000 0.439 85 M N -0.866 118.734 119.600 0.000 0.000 2.267 85 M HA -0.241 4.239 4.480 0.000 0.000 0.263 85 M C 2.201 178.502 176.300 0.000 0.000 1.063 85 M CA 1.285 56.586 55.300 0.000 0.000 1.090 85 M CB -0.467 32.133 32.600 0.001 0.000 1.392 85 M HN 0.172 nan 8.290 nan 0.000 0.422 86 R N 1.308 121.809 120.500 0.000 0.000 2.109 86 R HA -0.100 4.240 4.340 0.000 0.000 0.227 86 R C 1.950 178.250 176.300 0.000 0.000 1.132 86 R CA 1.922 58.023 56.100 0.001 0.000 0.907 86 R CB -0.374 29.926 30.300 0.001 0.000 0.825 86 R HN 0.220 nan 8.270 nan 0.000 0.432 87 K N -0.551 119.849 120.400 0.000 0.000 2.059 87 K HA -0.181 4.139 4.320 0.000 0.000 0.212 87 K C 2.024 178.624 176.600 -0.000 0.000 1.050 87 K CA 1.954 58.241 56.287 -0.000 0.000 0.927 87 K CB -0.471 32.029 32.500 -0.000 0.000 0.714 87 K HN 0.035 nan 8.250 nan 0.000 0.447 88 V N 1.467 121.381 119.914 -0.000 0.000 2.261 88 V HA -0.260 3.860 4.120 0.000 0.000 0.246 88 V C 2.425 178.519 176.094 -0.000 0.000 1.047 88 V CA 1.590 63.890 62.300 -0.000 0.000 1.015 88 V CB -0.492 31.331 31.823 -0.000 0.000 0.642 88 V HN 0.309 nan 8.190 nan 0.000 0.446 89 R N -0.037 120.463 120.500 -0.000 0.000 2.122 89 R HA -0.244 4.096 4.340 0.000 0.000 0.236 89 R C 2.409 178.709 176.300 0.000 0.000 1.129 89 R CA 2.405 58.505 56.100 0.000 0.000 0.925 89 R CB -0.787 29.513 30.300 0.000 0.000 0.850 89 R HN 0.672 nan 8.270 nan 0.000 0.431 90 Q N 0.359 120.159 119.800 0.000 0.000 2.014 90 Q HA -0.177 4.163 4.340 0.000 0.000 0.207 90 Q C 2.392 178.392 176.000 -0.000 0.000 0.993 90 Q CA 1.667 57.470 55.803 0.000 0.000 0.850 90 Q CB -0.383 28.355 28.738 0.000 0.000 0.916 90 Q HN 0.347 nan 8.270 nan 0.000 0.417 91 L N 0.399 121.622 121.223 -0.000 0.000 2.081 91 L HA -0.234 4.106 4.340 0.000 0.000 0.212 91 L C 2.424 179.294 176.870 -0.000 0.000 1.080 91 L CA 0.989 55.829 54.840 -0.000 0.000 0.754 91 L CB -0.468 41.590 42.059 -0.000 0.000 0.893 91 L HN 0.304 nan 8.230 nan 0.000 0.433 92 L N -0.658 120.565 121.223 -0.000 0.000 2.023 92 L HA -0.183 4.157 4.340 0.000 0.000 0.205 92 L C 2.579 179.449 176.870 -0.000 0.000 1.073 92 L CA 1.240 56.080 54.840 -0.000 0.000 0.745 92 L CB -0.405 41.654 42.059 -0.000 0.000 0.900 92 L HN 0.258 nan 8.230 nan 0.000 0.435 93 E N 0.186 120.386 120.200 -0.000 0.000 2.049 93 E HA -0.277 4.073 4.350 0.000 0.000 0.198 93 E C 2.231 178.831 176.600 -0.000 0.000 1.007 93 E CA 1.344 57.745 56.400 -0.000 0.000 0.809 93 E CB -0.241 29.459 29.700 0.000 0.000 0.749 93 E HN 0.505 nan 8.360 nan 0.000 0.450 94 A N 1.537 124.357 122.820 -0.000 0.000 1.908 94 A HA -0.170 4.150 4.320 0.000 0.000 0.218 94 A C 2.392 179.976 177.584 -0.000 0.000 1.181 94 A CA 1.853 53.890 52.037 -0.000 0.000 0.627 94 A CB -0.715 18.285 19.000 -0.000 0.000 0.818 94 A HN 0.307 nan 8.150 nan 0.000 0.445 95 A N -1.520 121.300 122.820 -0.000 0.000 2.172 95 A HA 0.345 4.665 4.320 0.000 0.000 0.216 95 A C 1.813 179.397 177.584 -0.000 0.000 1.154 95 A CA 1.385 53.422 52.037 -0.000 0.000 0.701 95 A CB -1.215 17.785 19.000 -0.000 0.000 0.789 95 A HN 2.103 nan 8.150 nan 0.000 0.465 96 G N -1.807 106.993 108.800 -0.000 0.000 2.289 96 G HA2 0.187 4.147 3.960 0.000 0.000 0.280 96 G HA3 0.187 4.147 3.960 0.000 0.000 0.280 96 G C 0.049 174.949 174.900 -0.000 0.000 1.089 96 G CA 0.370 45.470 45.100 -0.000 0.000 0.939 96 G HN 1.647 nan 8.290 nan 0.000 0.499 97 A N 0.817 123.637 122.820 -0.000 0.000 2.331 97 A HA 0.915 5.235 4.320 0.000 0.000 0.320 97 A C -1.777 175.807 177.584 -0.000 0.000 1.138 97 A CA -1.470 50.567 52.037 -0.000 0.000 0.790 97 A CB 1.805 20.805 19.000 -0.000 0.000 1.206 97 A HN 0.364 nan 8.150 nan 0.000 0.470 98 P HA 0.257 nan 4.420 nan 0.000 0.287 98 P C -0.575 176.724 177.300 -0.000 0.000 1.294 98 P CA -0.167 62.933 63.100 -0.000 0.000 0.776 98 P CB 0.731 32.431 31.700 -0.000 0.000 0.889 99 L N 4.704 125.927 121.223 -0.000 0.000 2.742 99 L HA 0.052 4.392 4.340 0.000 0.000 0.275 99 L C 0.929 177.799 176.870 -0.000 0.000 1.141 99 L CA 0.270 55.110 54.840 -0.000 0.000 0.987 99 L CB -0.635 41.424 42.059 -0.000 0.000 1.319 99 L HN 0.307 nan 8.230 nan 0.000 0.478 100 I N 4.380 124.950 120.570 -0.000 0.000 2.241 100 I HA 0.199 4.369 4.170 0.000 0.000 0.294 100 I C 1.288 177.405 176.117 -0.000 0.000 1.145 100 I CA -0.129 61.171 61.300 -0.000 0.000 1.261 100 I CB -0.149 37.851 38.000 -0.000 0.000 1.475 100 I HN 0.809 nan 8.210 nan 0.000 0.533 101 G N 4.071 112.871 108.800 -0.000 0.000 3.032 101 G HA2 0.065 4.025 3.960 0.000 0.000 0.348 101 G HA3 0.065 4.025 3.960 0.000 0.000 0.348 101 G C 0.308 175.208 174.900 -0.000 0.000 1.541 101 G CA -0.404 44.696 45.100 -0.000 0.000 1.020 101 G HN 1.403 nan 8.290 nan 0.000 0.562 102 G N -0.805 107.994 108.800 -0.000 0.000 3.277 102 G HA2 0.522 4.482 3.960 0.000 0.000 0.684 102 G HA3 0.522 4.482 3.960 0.000 0.000 0.684 102 G C 1.722 176.622 174.900 -0.000 0.000 0.923 102 G CA 0.774 45.874 45.100 -0.000 0.000 0.779 102 G HN 3.225 nan 8.290 nan 0.000 0.508 103 G N 1.050 109.850 108.800 -0.000 0.000 2.915 103 G HA2 0.242 4.202 3.960 0.000 0.000 0.337 103 G HA3 0.242 4.202 3.960 0.000 0.000 0.337 103 G C 0.423 175.323 174.900 0.000 0.000 1.477 103 G CA -0.041 45.059 45.100 -0.000 0.000 0.916 103 G HN 2.447 nan 8.290 nan 0.000 0.550 104 L N -1.448 119.776 121.223 0.000 0.000 2.975 104 L HA -0.146 4.194 4.340 0.000 0.000 0.550 104 L C 1.173 178.044 176.870 0.000 0.000 1.001 104 L CA 0.826 55.667 54.840 0.000 0.000 1.291 104 L CB -0.836 41.223 42.059 0.000 0.000 1.434 104 L HN 1.678 nan 8.230 nan 0.000 0.696 105 S N 2.619 118.320 115.700 0.001 0.000 3.811 105 S HA 0.506 4.976 4.470 0.000 0.000 0.205 105 S C 0.790 175.391 174.600 0.001 0.000 1.445 105 S CA 0.088 58.288 58.200 0.001 0.000 1.097 105 S CB -0.069 63.131 63.200 0.001 0.000 1.350 105 S HN 0.685 nan 8.310 nan 0.000 0.471 106 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