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 3k0t_1_B DATA FIRST_RESID 3 DATA SEQUENCE KTVITSDKAP AAIGPYSQAI KAGNTVYXSG QIPLDPSTXE LVEGIEAQIT DATA SEQUENCE QVFENLKSVA QAAGGSFKDI VKLNIFLTDL GHFAKVNEIX GSYFSQPYPA DATA SEQUENCE RAAIGVAALP RGAQVEXDAI LVI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.622 176.600 0.036 0.000 0.988 3 K CA 0.000 56.311 56.287 0.040 0.000 0.838 3 K CB 0.000 32.519 32.500 0.032 0.000 1.064 4 T N 1.492 116.073 114.554 0.044 0.000 3.105 4 T HA 0.255 4.606 4.350 0.002 0.000 0.321 4 T C -1.025 173.700 174.700 0.041 0.000 1.135 4 T CA -0.589 61.533 62.100 0.037 0.000 1.053 4 T CB 1.824 70.713 68.868 0.035 0.000 1.133 4 T HN 0.207 nan 8.240 nan 0.000 0.463 5 V N 4.302 124.234 119.914 0.030 0.000 2.530 5 V HA 0.360 4.482 4.120 0.002 0.000 0.282 5 V C -0.031 176.080 176.094 0.028 0.000 1.048 5 V CA -0.611 61.706 62.300 0.028 0.000 0.997 5 V CB 0.711 32.541 31.823 0.011 0.000 0.987 5 V HN 0.668 nan 8.190 nan 0.000 0.477 6 I N 4.469 125.061 120.570 0.037 0.000 2.354 6 I HA 0.478 4.649 4.170 0.002 0.000 0.292 6 I C 0.152 176.285 176.117 0.027 0.000 0.989 6 I CA 0.066 61.388 61.300 0.037 0.000 1.188 6 I CB 1.440 39.472 38.000 0.054 0.000 1.342 6 I HN 0.577 nan 8.210 nan 0.000 0.457 7 T N 3.834 118.398 114.554 0.018 0.000 3.011 7 T HA 0.232 4.584 4.350 0.002 0.000 0.303 7 T C -0.281 174.427 174.700 0.012 0.000 0.997 7 T CA -0.534 61.571 62.100 0.008 0.000 1.007 7 T CB 1.815 70.677 68.868 -0.009 0.000 1.017 7 T HN 0.569 nan 8.240 nan 0.000 0.443 8 S N 1.748 117.459 115.700 0.017 0.000 2.451 8 S HA 0.336 4.807 4.470 0.002 0.000 0.301 8 S C 0.827 175.434 174.600 0.011 0.000 1.116 8 S CA -0.789 57.421 58.200 0.017 0.000 1.093 8 S CB 0.728 63.944 63.200 0.026 0.000 1.017 8 S HN 0.761 nan 8.310 nan 0.000 0.482 9 D N 3.993 124.397 120.400 0.007 0.000 2.349 9 D HA 0.047 4.689 4.640 0.002 0.000 0.224 9 D C 0.932 177.237 176.300 0.009 0.000 1.029 9 D CA 0.465 54.468 54.000 0.005 0.000 0.879 9 D CB 0.176 40.978 40.800 0.002 0.000 0.906 9 D HN 0.412 nan 8.370 nan 0.000 0.528 10 K N -0.022 120.385 120.400 0.012 0.000 2.334 10 K HA 0.297 4.619 4.320 0.002 0.000 0.195 10 K C 0.934 177.548 176.600 0.022 0.000 1.045 10 K CA 0.164 56.459 56.287 0.014 0.000 1.004 10 K CB 0.767 33.273 32.500 0.010 0.000 0.837 10 K HN 0.202 nan 8.250 nan 0.000 0.510 11 A N 2.680 125.516 122.820 0.028 0.000 2.271 11 A HA 0.431 4.753 4.320 0.002 0.000 0.288 11 A C -2.453 175.155 177.584 0.039 0.000 1.094 11 A CA -1.314 50.747 52.037 0.040 0.000 0.828 11 A CB -0.075 18.956 19.000 0.053 0.000 1.091 11 A HN -0.115 nan 8.150 nan 0.000 0.493 12 P HA 0.258 nan 4.420 nan 0.000 0.266 12 P C -0.321 177.006 177.300 0.045 0.000 1.195 12 P CA 0.352 63.483 63.100 0.050 0.000 0.768 12 P CB 0.524 32.264 31.700 0.067 0.000 0.838 13 A N 3.152 125.988 122.820 0.027 0.000 2.498 13 A HA 0.423 4.745 4.320 0.002 0.000 0.239 13 A C 0.484 178.057 177.584 -0.019 0.000 1.068 13 A CA 0.045 52.079 52.037 -0.004 0.000 0.766 13 A CB -0.342 18.653 19.000 -0.008 0.000 1.003 13 A HN 0.556 nan 8.150 nan 0.000 0.497 14 A N 3.487 126.225 122.820 -0.137 0.000 2.343 14 A HA 0.534 4.855 4.320 0.002 0.000 0.305 14 A C -0.092 177.307 177.584 -0.308 0.000 1.308 14 A CA -0.312 51.477 52.037 -0.413 0.000 0.949 14 A CB -0.355 18.155 19.000 -0.816 0.000 1.148 14 A HN 0.598 nan 8.150 nan 0.000 0.545 15 I N 2.580 123.096 120.570 -0.089 0.000 2.339 15 I HA 0.655 4.826 4.170 0.002 0.000 0.290 15 I C 0.822 176.989 176.117 0.083 0.000 0.994 15 I CA 0.517 61.813 61.300 -0.008 0.000 1.191 15 I CB 0.076 38.103 38.000 0.046 0.000 1.343 15 I HN 0.991 nan 8.210 nan 0.000 0.458 16 G N 8.669 117.488 108.800 0.032 0.000 2.434 16 G HA2 -0.050 3.911 3.960 0.002 0.000 0.671 16 G HA3 -0.050 3.911 3.960 0.002 0.000 0.671 16 G C -2.688 172.268 174.900 0.094 0.000 1.280 16 G CA -0.891 44.276 45.100 0.112 0.000 0.975 16 G HN 0.466 nan 8.290 nan 0.000 0.510 17 P HA 0.330 nan 4.420 nan 0.000 0.232 17 P C -0.747 176.688 177.300 0.225 0.000 1.738 17 P CA 0.564 63.742 63.100 0.130 0.000 0.948 17 P CB -1.169 30.585 31.700 0.090 0.000 1.943 18 Y N -3.118 117.185 120.300 0.004 0.000 2.656 18 Y HA 0.678 5.231 4.550 0.006 0.000 0.334 18 Y C -1.035 174.875 175.900 0.016 0.000 1.179 18 Y CA -1.290 56.815 58.100 0.009 0.000 1.050 18 Y CB 0.385 38.851 38.460 0.010 0.000 1.308 18 Y HN -0.240 nan 8.280 nan 0.000 0.456 19 S N 1.054 116.773 115.700 0.030 0.000 2.578 19 S HA 0.242 4.713 4.470 0.002 0.000 0.301 19 S C 0.400 175.049 174.600 0.082 0.000 1.091 19 S CA -0.844 57.329 58.200 -0.044 0.000 1.032 19 S CB 1.860 65.071 63.200 0.019 0.000 1.064 19 S HN 0.859 nan 8.310 nan 0.000 0.508 20 Q N 0.622 120.441 119.800 0.032 0.000 2.096 20 Q HA -0.002 4.340 4.340 0.002 0.000 0.204 20 Q C 0.442 176.526 176.000 0.140 0.000 0.982 20 Q CA 1.244 57.116 55.803 0.115 0.000 0.850 20 Q CB 0.019 28.797 28.738 0.068 0.000 0.901 20 Q HN 0.729 nan 8.270 nan 0.000 0.422 21 A N -0.419 122.468 122.820 0.111 0.000 2.608 21 A HA 0.583 4.904 4.320 0.002 0.000 0.292 21 A C -1.622 176.031 177.584 0.115 0.000 1.066 21 A CA -0.716 51.396 52.037 0.126 0.000 0.676 21 A CB 1.487 20.555 19.000 0.112 0.000 1.277 21 A HN 0.078 nan 8.150 nan 0.000 0.413 22 I N 1.243 121.905 120.570 0.152 0.000 2.466 22 I HA 0.411 4.582 4.170 0.002 0.000 0.289 22 I C -0.158 176.067 176.117 0.179 0.000 1.026 22 I CA -0.364 61.021 61.300 0.141 0.000 1.078 22 I CB 1.720 39.796 38.000 0.127 0.000 1.249 22 I HN 0.819 nan 8.210 nan 0.000 0.429 23 K N 5.018 125.492 120.400 0.124 0.000 2.213 23 K HA 0.748 5.069 4.320 0.002 0.000 0.270 23 K C -0.753 175.916 176.600 0.116 0.000 1.002 23 K CA -0.389 55.964 56.287 0.109 0.000 0.868 23 K CB 1.439 33.980 32.500 0.068 0.000 1.093 23 K HN 0.752 nan 8.250 nan 0.000 0.454 24 A N 4.106 127.012 122.820 0.143 0.000 2.466 24 A HA 0.628 4.949 4.320 0.002 0.000 0.291 24 A C 0.358 178.001 177.584 0.098 0.000 1.234 24 A CA 0.055 52.169 52.037 0.127 0.000 0.752 24 A CB 0.518 19.625 19.000 0.178 0.000 1.153 24 A HN 1.030 nan 8.150 nan 0.000 0.458 25 G N 2.709 111.548 108.800 0.065 0.000 2.536 25 G HA2 -0.326 3.635 3.960 0.002 0.000 0.280 25 G HA3 -0.326 3.635 3.960 0.002 0.000 0.280 25 G C 0.550 175.472 174.900 0.037 0.000 1.152 25 G CA 0.700 45.828 45.100 0.047 0.000 0.970 25 G HN 0.802 nan 8.290 nan 0.000 0.549 26 N N 1.195 119.912 118.700 0.028 0.000 2.336 26 N HA 0.268 5.010 4.740 0.002 0.000 0.189 26 N C 0.286 175.792 175.510 -0.007 0.000 1.113 26 N CA 1.085 54.144 53.050 0.013 0.000 0.858 26 N CB 0.508 39.001 38.487 0.010 0.000 0.970 26 N HN 0.528 nan 8.380 nan 0.000 0.471 27 T N 0.538 115.086 114.554 -0.010 0.000 2.749 27 T HA 0.399 4.750 4.350 0.002 0.000 0.287 27 T C -0.199 174.430 174.700 -0.120 0.000 0.970 27 T CA -0.461 61.577 62.100 -0.103 0.000 0.980 27 T CB 1.851 70.636 68.868 -0.139 0.000 0.924 27 T HN -0.296 nan 8.240 nan 0.000 0.456 28 V N 5.167 124.979 119.914 -0.171 0.000 2.328 28 V HA 0.369 4.491 4.120 0.002 0.000 0.278 28 V C -0.650 175.342 176.094 -0.170 0.000 1.021 28 V CA -0.883 61.370 62.300 -0.078 0.000 0.838 28 V CB -0.149 31.671 31.823 -0.005 0.000 0.999 28 V HN 0.777 nan 8.190 nan 0.000 0.447 32 G N 1.020 109.863 108.800 0.071 0.000 2.491 32 G HA2 0.448 4.410 3.960 0.002 0.000 0.242 32 G HA3 0.448 4.410 3.960 0.002 0.000 0.242 32 G C -0.835 174.096 174.900 0.052 0.000 1.266 32 G CA 0.027 45.174 45.100 0.079 0.000 0.844 32 G HN 0.353 nan 8.290 nan 0.000 0.571 33 Q N 0.081 119.911 119.800 0.050 0.000 2.337 33 Q HA 0.448 4.790 4.340 0.002 0.000 0.266 33 Q C 0.302 176.308 176.000 0.009 0.000 1.023 33 Q CA -0.501 55.324 55.803 0.037 0.000 0.829 33 Q CB 2.301 31.064 28.738 0.042 0.000 1.306 33 Q HN 0.683 nan 8.270 nan 0.000 0.449 34 I N -1.319 119.255 120.570 0.007 0.000 3.076 34 I HA 0.557 4.729 4.170 0.002 0.000 0.313 34 I C -1.979 174.134 176.117 -0.006 0.000 1.053 34 I CA -2.964 58.333 61.300 -0.005 0.000 1.048 34 I CB 1.245 39.241 38.000 -0.007 0.000 1.264 34 I HN 0.235 nan 8.210 nan 0.000 0.498 35 P HA 0.243 nan 4.420 nan 0.000 0.261 35 P C -0.609 176.696 177.300 0.009 0.000 1.650 35 P CA 0.229 63.326 63.100 -0.006 0.000 0.846 35 P CB -0.309 31.384 31.700 -0.012 0.000 1.758 36 L N 0.530 121.763 121.223 0.016 0.000 2.367 36 L HA 0.194 4.535 4.340 0.002 0.000 0.275 36 L C 0.921 177.807 176.870 0.027 0.000 1.129 36 L CA -0.489 54.365 54.840 0.023 0.000 0.839 36 L CB 0.360 42.438 42.059 0.032 0.000 1.133 36 L HN -0.005 nan 8.230 nan 0.000 0.453 37 D N 5.323 125.738 120.400 0.025 0.000 2.339 37 D HA 0.122 4.763 4.640 0.002 0.000 0.256 37 D C -1.703 174.613 176.300 0.026 0.000 1.214 37 D CA -1.970 52.045 54.000 0.026 0.000 0.877 37 D CB 1.628 42.441 40.800 0.022 0.000 1.111 37 D HN 0.179 nan 8.370 nan 0.000 0.478 38 P HA -0.152 nan 4.420 nan 0.000 0.218 38 P C 1.247 178.560 177.300 0.022 0.000 1.148 38 P CA 1.253 64.369 63.100 0.027 0.000 0.822 38 P CB 0.167 31.883 31.700 0.027 0.000 0.784 39 S N -1.907 113.805 115.700 0.019 0.000 2.406 39 S HA -0.022 4.449 4.470 0.002 0.000 0.224 39 S C 1.211 175.820 174.600 0.015 0.000 1.030 39 S CA 0.958 59.167 58.200 0.015 0.000 0.958 39 S CB -1.561 61.647 63.200 0.014 0.000 0.811 39 S HN 0.260 nan 8.310 nan 0.000 0.489 43 L N 1.444 122.674 121.223 0.012 0.000 2.416 43 L HA 0.218 4.559 4.340 0.002 0.000 0.272 43 L C 1.007 177.883 176.870 0.011 0.000 1.161 43 L CA -0.620 54.226 54.840 0.010 0.000 0.845 43 L CB 0.268 42.331 42.059 0.006 0.000 1.119 43 L HN 0.363 nan 8.230 nan 0.000 0.464 44 V N -0.281 119.639 119.914 0.011 0.000 3.133 44 V HA 0.294 4.415 4.120 0.002 0.000 0.305 44 V C 0.157 176.256 176.094 0.008 0.000 1.084 44 V CA -0.851 61.457 62.300 0.013 0.000 1.089 44 V CB 0.920 32.754 31.823 0.018 0.000 1.073 44 V HN 0.621 nan 8.190 nan 0.000 0.477 45 E N 1.351 121.556 120.200 0.009 0.000 2.191 45 E HA 0.619 4.970 4.350 0.002 0.000 0.278 45 E C 0.356 176.956 176.600 0.001 0.000 0.972 45 E CA 0.726 57.129 56.400 0.006 0.000 0.804 45 E CB 1.141 30.846 29.700 0.009 0.000 1.110 45 E HN 1.584 nan 8.360 nan 0.000 0.394 46 G N 1.976 110.772 108.800 -0.007 0.000 2.777 46 G HA2 -0.239 3.723 3.960 0.002 0.000 0.686 46 G HA3 -0.239 3.723 3.960 0.002 0.000 0.686 46 G C 0.480 175.350 174.900 -0.050 0.000 1.177 46 G CA -0.231 44.858 45.100 -0.019 0.000 0.775 46 G HN 0.504 nan 8.290 nan 0.000 0.613 47 I N 1.326 121.829 120.570 -0.112 0.000 2.163 47 I HA -0.073 4.098 4.170 0.002 0.000 0.243 47 I C 2.335 178.391 176.117 -0.101 0.000 1.085 47 I CA 2.848 64.025 61.300 -0.204 0.000 1.347 47 I CB -0.253 37.415 38.000 -0.553 0.000 1.044 47 I HN 0.762 nan 8.210 nan 0.000 0.408 48 E N 0.640 120.814 120.200 -0.044 0.000 2.051 48 E HA -0.164 4.187 4.350 0.002 0.000 0.192 48 E C 2.266 178.893 176.600 0.045 0.000 0.991 48 E CA 1.595 58.008 56.400 0.020 0.000 0.799 48 E CB -0.598 29.124 29.700 0.036 0.000 0.748 48 E HN 0.606 nan 8.360 nan 0.000 0.449 49 A N 0.811 123.648 122.820 0.028 0.000 1.933 49 A HA -0.267 4.054 4.320 0.002 0.000 0.218 49 A C 2.084 179.688 177.584 0.033 0.000 1.175 49 A CA 1.541 53.602 52.037 0.040 0.000 0.628 49 A CB -0.438 18.578 19.000 0.026 0.000 0.814 49 A HN 0.196 nan 8.150 nan 0.000 0.444 50 Q N -0.601 119.200 119.800 0.002 0.000 2.046 50 Q HA -0.114 4.227 4.340 0.002 0.000 0.200 50 Q C 2.119 178.105 176.000 -0.024 0.000 0.975 50 Q CA 1.516 57.310 55.803 -0.015 0.000 0.836 50 Q CB -0.314 28.402 28.738 -0.037 0.000 0.896 50 Q HN 0.749 nan 8.270 nan 0.000 0.428 51 I N 0.405 120.965 120.570 -0.015 0.000 2.127 51 I HA -0.299 3.872 4.170 0.002 0.000 0.241 51 I C 2.291 178.434 176.117 0.042 0.000 1.075 51 I CA 1.360 62.643 61.300 -0.027 0.000 1.334 51 I CB -0.516 37.528 38.000 0.074 0.000 1.040 51 I HN 0.208 nan 8.210 nan 0.000 0.405 52 T N -0.326 114.333 114.554 0.176 0.000 2.720 52 T HA -0.282 4.069 4.350 0.002 0.000 0.268 52 T C 1.829 176.628 174.700 0.164 0.000 1.037 52 T CA 1.617 63.884 62.100 0.279 0.000 1.144 52 T CB -0.280 68.742 68.868 0.257 0.000 0.864 52 T HN 0.248 nan 8.240 nan 0.000 0.444 53 Q N 0.759 120.608 119.800 0.083 0.000 2.084 53 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 53 Q C 2.216 178.225 176.000 0.015 0.000 0.978 53 Q CA 1.276 57.110 55.803 0.052 0.000 0.844 53 Q CB -0.710 28.047 28.738 0.032 0.000 0.898 53 Q HN 0.379 nan 8.270 nan 0.000 0.426 54 V N 0.103 119.983 119.914 -0.057 0.000 2.343 54 V HA -0.228 3.893 4.120 0.002 0.000 0.247 54 V C 1.874 177.907 176.094 -0.102 0.000 1.051 54 V CA 1.791 64.017 62.300 -0.124 0.000 1.036 54 V CB -0.664 31.001 31.823 -0.262 0.000 0.654 54 V HN 0.306 nan 8.190 nan 0.000 0.451 55 F N 0.200 120.111 119.950 -0.065 0.000 2.171 55 F HA -0.087 4.441 4.527 0.001 0.000 0.300 55 F C 2.534 178.261 175.800 -0.121 0.000 1.090 55 F CA 1.182 59.093 58.000 -0.149 0.000 1.293 55 F CB -0.552 38.014 39.000 -0.723 0.000 1.013 55 F HN 0.155 nan 8.300 nan 0.000 0.486 56 E N 0.194 120.433 120.200 0.065 0.000 2.072 56 E HA -0.159 4.193 4.350 0.002 0.000 0.191 56 E C 1.954 178.590 176.600 0.061 0.000 0.985 56 E CA 0.914 57.351 56.400 0.063 0.000 0.801 56 E CB -0.550 29.208 29.700 0.097 0.000 0.750 56 E HN 0.386 nan 8.360 nan 0.000 0.452 57 N N 0.870 119.614 118.700 0.073 0.000 2.084 57 N HA -0.101 4.641 4.740 0.002 0.000 0.190 57 N C 2.144 177.724 175.510 0.117 0.000 1.030 57 N CA 0.695 53.791 53.050 0.076 0.000 0.849 57 N CB -0.475 38.049 38.487 0.062 0.000 1.012 57 N HN 0.154 nan 8.380 nan 0.000 0.423 58 L N 0.990 122.322 121.223 0.183 0.000 2.131 58 L HA -0.127 4.214 4.340 0.002 0.000 0.210 58 L C 2.430 179.518 176.870 0.364 0.000 1.092 58 L CA 1.064 56.076 54.840 0.286 0.000 0.759 58 L CB -0.278 41.992 42.059 0.353 0.000 0.903 58 L HN 0.189 nan 8.230 nan 0.000 0.435 59 K N -0.172 120.356 120.400 0.213 0.000 2.026 59 K HA -0.153 4.168 4.320 0.002 0.000 0.208 59 K C 2.261 178.832 176.600 -0.048 0.000 1.048 59 K CA 1.634 57.812 56.287 -0.182 0.000 0.929 59 K CB 0.046 32.245 32.500 -0.501 0.000 0.713 59 K HN 0.126 nan 8.250 nan 0.000 0.439 60 S N 0.366 116.067 115.700 0.002 0.000 2.359 60 S HA -0.134 4.337 4.470 0.002 0.000 0.224 60 S C 1.940 176.565 174.600 0.042 0.000 1.035 60 S CA 1.473 59.682 58.200 0.014 0.000 1.018 60 S CB -0.237 62.978 63.200 0.025 0.000 0.876 60 S HN 0.137 nan 8.310 nan 0.000 0.448 61 V N 2.027 121.987 119.914 0.078 0.000 2.407 61 V HA -0.195 3.926 4.120 0.002 0.000 0.248 61 V C 2.623 178.774 176.094 0.094 0.000 1.055 61 V CA 1.631 63.984 62.300 0.088 0.000 1.049 61 V CB -1.258 30.631 31.823 0.110 0.000 0.662 61 V HN 0.541 nan 8.190 nan 0.000 0.455 62 A N -0.689 122.208 122.820 0.128 0.000 1.902 62 A HA -0.280 4.041 4.320 0.002 0.000 0.217 62 A C 2.196 179.823 177.584 0.072 0.000 1.181 62 A CA 1.907 54.025 52.037 0.135 0.000 0.623 62 A CB -0.455 18.692 19.000 0.245 0.000 0.818 62 A HN 0.620 nan 8.150 nan 0.000 0.443 63 Q N -0.737 119.083 119.800 0.034 0.000 2.119 63 Q HA -0.061 4.280 4.340 0.002 0.000 0.201 63 Q C 2.363 178.374 176.000 0.018 0.000 0.972 63 Q CA 1.255 57.063 55.803 0.008 0.000 0.847 63 Q CB -0.368 28.358 28.738 -0.020 0.000 0.903 63 Q HN 0.681 nan 8.270 nan 0.000 0.433 64 A N 0.986 123.822 122.820 0.026 0.000 2.019 64 A HA -0.035 4.286 4.320 0.002 0.000 0.219 64 A C 2.123 179.726 177.584 0.031 0.000 1.164 64 A CA 1.363 53.416 52.037 0.026 0.000 0.644 64 A CB -0.460 18.558 19.000 0.029 0.000 0.805 64 A HN 0.361 nan 8.150 nan 0.000 0.449 65 A N -1.607 121.238 122.820 0.042 0.000 2.235 65 A HA 0.404 4.726 4.320 0.002 0.000 0.208 65 A C 1.719 179.323 177.584 0.034 0.000 1.172 65 A CA 1.139 53.202 52.037 0.043 0.000 0.786 65 A CB -1.009 18.024 19.000 0.055 0.000 0.804 65 A HN 1.860 nan 8.150 nan 0.000 0.479 66 G N -2.463 106.354 108.800 0.028 0.000 2.137 66 G HA2 0.041 4.002 3.960 0.002 0.000 0.237 66 G HA3 0.041 4.002 3.960 0.002 0.000 0.237 66 G C 0.632 175.547 174.900 0.024 0.000 1.002 66 G CA 0.459 45.572 45.100 0.022 0.000 0.702 66 G HN 1.472 nan 8.290 nan 0.000 0.515 67 G N -1.223 107.597 108.800 0.034 0.000 3.247 67 G HA2 1.032 4.993 3.960 0.002 0.000 0.226 67 G HA3 1.032 4.993 3.960 0.002 0.000 0.226 67 G C -0.137 174.791 174.900 0.047 0.000 1.220 67 G CA 0.546 45.671 45.100 0.043 0.000 0.875 67 G HN 1.834 nan 8.290 nan 0.000 0.606 68 S N -2.277 113.470 115.700 0.078 0.000 2.636 68 S HA 0.443 4.914 4.470 0.002 0.000 0.268 68 S C 0.145 174.880 174.600 0.225 0.000 1.159 68 S CA -0.511 57.740 58.200 0.086 0.000 0.815 68 S CB 0.751 63.962 63.200 0.018 0.000 1.130 68 S HN 0.257 nan 8.310 nan 0.000 0.471 69 F N 1.472 121.381 119.950 -0.068 0.000 2.236 69 F HA 0.049 4.577 4.527 0.001 0.000 0.302 69 F C 2.236 178.056 175.800 0.034 0.000 1.073 69 F CA 1.088 59.019 58.000 -0.114 0.000 1.336 69 F CB -0.964 37.700 39.000 -0.559 0.000 1.040 69 F HN 0.647 nan 8.300 nan 0.000 0.507 70 K N -0.243 120.270 120.400 0.189 0.000 2.209 70 K HA -0.152 4.169 4.320 0.002 0.000 0.204 70 K C 1.220 177.895 176.600 0.126 0.000 1.048 70 K CA 1.355 57.725 56.287 0.138 0.000 0.940 70 K CB -0.133 32.408 32.500 0.069 0.000 0.729 70 K HN 0.200 nan 8.250 nan 0.000 0.451 71 D N 0.418 120.893 120.400 0.125 0.000 2.349 71 D HA 0.037 4.679 4.640 0.002 0.000 0.215 71 D C 0.485 176.839 176.300 0.089 0.000 1.016 71 D CA 0.310 54.363 54.000 0.089 0.000 0.870 71 D CB 0.224 41.066 40.800 0.070 0.000 0.917 71 D HN 0.158 nan 8.370 nan 0.000 0.524 72 I N 1.906 122.560 120.570 0.140 0.000 2.598 72 I HA -0.098 4.074 4.170 0.002 0.000 0.284 72 I C 1.691 177.846 176.117 0.063 0.000 1.140 72 I CA -0.134 61.228 61.300 0.105 0.000 1.420 72 I CB 1.426 39.520 38.000 0.156 0.000 1.387 72 I HN -0.170 nan 8.210 nan 0.000 0.553 73 V N 2.404 122.324 119.914 0.011 0.000 3.621 73 V HA 0.306 4.427 4.120 0.002 0.000 0.263 73 V C 0.279 176.356 176.094 -0.028 0.000 1.272 73 V CA 0.410 62.706 62.300 -0.005 0.000 1.080 73 V CB -0.118 31.695 31.823 -0.016 0.000 0.816 73 V HN 0.732 nan 8.190 nan 0.000 0.451 74 K N 0.452 120.826 120.400 -0.043 0.000 2.543 74 K HA 0.714 5.035 4.320 0.002 0.000 0.255 74 K C -1.864 174.689 176.600 -0.079 0.000 0.934 74 K CA -0.486 55.765 56.287 -0.059 0.000 0.810 74 K CB 2.218 34.695 32.500 -0.039 0.000 1.315 74 K HN 0.307 nan 8.250 nan 0.000 0.433 75 L N 3.236 124.388 121.223 -0.118 0.000 2.436 75 L HA 0.603 4.944 4.340 0.002 0.000 0.268 75 L C -1.576 175.184 176.870 -0.183 0.000 0.974 75 L CA -0.406 54.349 54.840 -0.142 0.000 0.826 75 L CB 2.040 43.984 42.059 -0.191 0.000 1.291 75 L HN 0.800 nan 8.230 nan 0.000 0.406 76 N N 4.983 123.539 118.700 -0.240 0.000 2.400 76 N HA 0.593 5.334 4.740 0.002 0.000 0.288 76 N C -1.230 173.868 175.510 -0.686 0.000 1.024 76 N CA -0.439 52.334 53.050 -0.462 0.000 0.894 76 N CB 1.926 40.110 38.487 -0.504 0.000 1.173 76 N HN 0.435 nan 8.380 nan 0.000 0.487 77 I N 2.871 123.037 120.570 -0.673 0.000 2.339 77 I HA 0.337 4.508 4.170 0.002 0.000 0.290 77 I C -1.045 174.684 176.117 -0.646 0.000 0.994 77 I CA -0.543 60.439 61.300 -0.530 0.000 1.191 77 I CB 0.558 38.422 38.000 -0.227 0.000 1.343 77 I HN 0.338 nan 8.210 nan 0.000 0.458 78 F N 7.109 127.010 119.950 -0.083 0.000 2.449 78 F HA 0.592 5.120 4.527 0.001 0.000 0.342 78 F C -0.279 175.481 175.800 -0.067 0.000 1.127 78 F CA -0.642 57.309 58.000 -0.080 0.000 0.975 78 F CB 1.077 40.036 39.000 -0.068 0.000 1.146 78 F HN 0.133 nan 8.300 nan 0.000 0.444 79 L N 2.456 123.731 121.223 0.086 0.000 2.386 79 L HA 0.379 4.720 4.340 0.002 0.000 0.271 79 L C 1.070 177.972 176.870 0.053 0.000 0.993 79 L CA -0.589 54.288 54.840 0.061 0.000 0.819 79 L CB 2.605 44.682 42.059 0.030 0.000 1.294 79 L HN 0.750 nan 8.230 nan 0.000 0.414 80 T N -2.913 111.681 114.554 0.068 0.000 2.995 80 T HA -0.025 4.326 4.350 0.002 0.000 0.269 80 T C 0.345 175.059 174.700 0.022 0.000 1.091 80 T CA 0.551 62.676 62.100 0.042 0.000 1.128 80 T CB 0.076 68.972 68.868 0.046 0.000 0.891 80 T HN 0.440 nan 8.240 nan 0.000 0.492 81 D N 0.007 120.428 120.400 0.036 0.000 2.736 81 D HA 0.297 4.938 4.640 0.002 0.000 0.243 81 D C 0.486 176.755 176.300 -0.052 0.000 1.304 81 D CA -0.568 53.398 54.000 -0.055 0.000 0.934 81 D CB 1.507 42.194 40.800 -0.188 0.000 1.382 81 D HN 0.091 nan 8.370 nan 0.000 0.571 82 L N 2.439 123.629 121.223 -0.055 0.000 2.622 82 L HA 0.139 4.480 4.340 0.002 0.000 0.233 82 L C 2.180 179.072 176.870 0.036 0.000 1.156 82 L CA 0.525 55.352 54.840 -0.022 0.000 0.866 82 L CB 0.180 42.193 42.059 -0.076 0.000 0.980 82 L HN 0.462 nan 8.230 nan 0.000 0.448 83 G N -1.779 106.976 108.800 -0.075 0.000 2.776 83 G HA2 -0.158 3.803 3.960 0.002 0.000 0.209 83 G HA3 -0.158 3.803 3.960 0.002 0.000 0.209 83 G C 0.957 175.833 174.900 -0.041 0.000 1.145 83 G CA 0.091 45.142 45.100 -0.081 0.000 0.791 83 G HN 0.524 nan 8.290 nan 0.000 0.530 84 H N -1.830 117.302 119.070 0.103 0.000 2.652 84 H HA 0.234 4.792 4.556 0.002 0.000 0.274 84 H C 1.457 176.899 175.328 0.190 0.000 1.021 84 H CA -0.734 55.382 56.048 0.112 0.000 1.187 84 H CB 0.388 30.201 29.762 0.086 0.000 1.505 84 H HN 0.235 nan 8.280 nan 0.000 0.530 85 F N 1.988 121.998 119.950 0.100 0.000 2.186 85 F HA -0.106 4.422 4.527 0.002 0.000 0.299 85 F C 2.317 178.149 175.800 0.054 0.000 1.090 85 F CA 1.054 59.089 58.000 0.059 0.000 1.307 85 F CB -0.598 38.414 39.000 0.021 0.000 1.019 85 F HN 0.173 nan 8.300 nan 0.000 0.489 86 A N -0.144 122.706 122.820 0.049 0.000 1.917 86 A HA -0.275 4.047 4.320 0.002 0.000 0.219 86 A C 2.217 179.785 177.584 -0.027 0.000 1.182 86 A CA 2.107 54.104 52.037 -0.067 0.000 0.633 86 A CB -0.728 18.270 19.000 -0.004 0.000 0.819 86 A HN 0.283 nan 8.150 nan 0.000 0.448 87 K N -0.415 120.026 120.400 0.068 0.000 2.097 87 K HA 0.006 4.327 4.320 0.002 0.000 0.205 87 K C 1.729 178.397 176.600 0.114 0.000 1.050 87 K CA 1.406 57.745 56.287 0.086 0.000 0.938 87 K CB -0.596 31.967 32.500 0.104 0.000 0.718 87 K HN 0.214 nan 8.250 nan 0.000 0.442 88 V N 1.042 121.046 119.914 0.150 0.000 2.343 88 V HA -0.264 3.857 4.120 0.002 0.000 0.247 88 V C 1.727 177.913 176.094 0.152 0.000 1.051 88 V CA 2.151 64.579 62.300 0.214 0.000 1.036 88 V CB -0.647 31.348 31.823 0.286 0.000 0.654 88 V HN 0.417 nan 8.190 nan 0.000 0.451 89 N N -0.230 118.438 118.700 -0.054 0.000 2.069 89 N HA -0.242 4.499 4.740 0.002 0.000 0.191 89 N C 1.966 177.437 175.510 -0.064 0.000 1.031 89 N CA 1.668 54.621 53.050 -0.162 0.000 0.852 89 N CB -0.144 38.122 38.487 -0.367 0.000 1.018 89 N HN 0.617 nan 8.380 nan 0.000 0.423 90 E N 0.686 120.869 120.200 -0.028 0.000 2.038 90 E HA -0.134 4.217 4.350 0.002 0.000 0.195 90 E C 0.568 177.203 176.600 0.058 0.000 1.000 90 E CA 0.675 57.078 56.400 0.005 0.000 0.803 90 E CB 0.031 29.740 29.700 0.015 0.000 0.750 90 E HN 0.228 nan 8.360 nan 0.000 0.448 94 S N -0.582 115.151 115.700 0.055 0.000 2.528 94 S HA 0.238 4.709 4.470 0.002 0.000 0.219 94 S C 1.617 176.113 174.600 -0.173 0.000 0.985 94 S CA 0.664 58.829 58.200 -0.058 0.000 0.914 94 S CB -0.253 62.873 63.200 -0.122 0.000 0.776 94 S HN 0.329 nan 8.310 nan 0.000 0.526 95 Y N 0.037 120.302 120.300 -0.059 0.000 2.462 95 Y HA 0.505 5.057 4.550 0.002 0.000 0.253 95 Y C 0.145 175.925 175.900 -0.199 0.000 1.095 95 Y CA -0.629 57.373 58.100 -0.163 0.000 1.283 95 Y CB 0.467 38.748 38.460 -0.298 0.000 1.138 95 Y HN 0.209 nan 8.280 nan 0.000 0.522 96 F N -0.702 119.373 119.950 0.208 0.000 2.579 96 F HA 0.566 5.094 4.527 0.002 0.000 0.324 96 F C 0.125 176.070 175.800 0.243 0.000 1.058 96 F CA -1.040 57.102 58.000 0.237 0.000 0.944 96 F CB 1.882 41.044 39.000 0.271 0.000 1.245 96 F HN -0.340 nan 8.300 nan 0.000 0.477 97 S N -0.179 115.655 115.700 0.224 0.000 2.651 97 S HA 0.453 4.924 4.470 0.002 0.000 0.279 97 S C -1.295 172.944 174.600 -0.603 0.000 1.148 97 S CA -1.282 56.828 58.200 -0.148 0.000 0.837 97 S CB 1.577 64.737 63.200 -0.066 0.000 1.138 97 S HN 0.607 nan 8.310 nan 0.000 0.478 98 Q N 1.624 120.919 119.800 -0.843 0.000 2.349 98 Q HA 0.221 4.562 4.340 0.002 0.000 0.287 98 Q C -1.988 173.844 176.000 -0.280 0.000 1.044 98 Q CA -0.821 54.586 55.803 -0.660 0.000 0.918 98 Q CB -0.161 28.338 28.738 -0.399 0.000 1.242 98 Q HN 0.473 nan 8.270 nan 0.000 0.405 99 P HA 0.081 nan 4.420 nan 0.000 0.282 99 P C -1.293 175.940 177.300 -0.111 0.000 1.262 99 P CA -0.039 62.973 63.100 -0.148 0.000 0.773 99 P CB 0.332 32.003 31.700 -0.049 0.000 0.879 100 Y N 4.076 124.388 120.300 0.020 0.000 2.379 100 Y HA 0.205 4.756 4.550 0.002 0.000 0.337 100 Y C -0.892 174.975 175.900 -0.054 0.000 1.238 100 Y CA -1.569 56.523 58.100 -0.013 0.000 1.405 100 Y CB -0.617 37.812 38.460 -0.052 0.000 1.310 100 Y HN 0.394 nan 8.280 nan 0.000 0.569 101 P HA 0.329 nan 4.420 nan 0.000 0.276 101 P C -0.928 176.341 177.300 -0.052 0.000 1.261 101 P CA -0.540 62.543 63.100 -0.028 0.000 0.800 101 P CB 0.863 32.495 31.700 -0.114 0.000 1.066 102 A N 1.414 124.207 122.820 -0.045 0.000 2.346 102 A HA 0.561 4.882 4.320 0.002 0.000 0.252 102 A C 0.575 178.109 177.584 -0.083 0.000 1.089 102 A CA -0.101 51.909 52.037 -0.046 0.000 0.797 102 A CB 0.049 19.031 19.000 -0.029 0.000 1.047 102 A HN 0.821 nan 8.150 nan 0.000 0.494 103 R N -1.038 119.416 120.500 -0.076 0.000 2.712 103 R HA 0.700 5.041 4.340 0.002 0.000 0.272 103 R C -1.196 175.057 176.300 -0.080 0.000 1.032 103 R CA -0.257 55.784 56.100 -0.097 0.000 0.874 103 R CB 0.965 31.191 30.300 -0.124 0.000 1.256 103 R HN 1.410 nan 8.270 nan 0.000 0.468 104 A N 0.786 123.537 122.820 -0.115 0.000 2.469 104 A HA 0.950 5.272 4.320 0.002 0.000 0.299 104 A C -1.354 176.117 177.584 -0.187 0.000 1.098 104 A CA -0.383 51.583 52.037 -0.118 0.000 0.737 104 A CB 2.141 21.078 19.000 -0.104 0.000 1.312 104 A HN 1.207 nan 8.150 nan 0.000 0.414 105 A N 0.989 123.692 122.820 -0.196 0.000 2.465 105 A HA 0.679 5.000 4.320 0.002 0.000 0.292 105 A C -0.758 176.664 177.584 -0.271 0.000 1.041 105 A CA -0.174 51.677 52.037 -0.309 0.000 0.718 105 A CB 0.481 19.203 19.000 -0.463 0.000 1.266 105 A HN 1.906 nan 8.150 nan 0.000 0.403 106 I N -0.378 120.072 120.570 -0.199 0.000 2.865 106 I HA 0.915 5.087 4.170 0.002 0.000 0.302 106 I C 0.189 176.266 176.117 -0.066 0.000 1.140 106 I CA -1.151 60.091 61.300 -0.097 0.000 1.021 106 I CB 2.475 40.491 38.000 0.026 0.000 1.233 106 I HN 0.650 nan 8.210 nan 0.000 0.427 107 G N 3.834 112.594 108.800 -0.066 0.000 2.320 107 G HA2 0.541 4.502 3.960 0.002 0.000 0.300 107 G HA3 0.541 4.502 3.960 0.002 0.000 0.300 107 G C -0.219 174.678 174.900 -0.005 0.000 1.126 107 G CA -0.479 44.596 45.100 -0.042 0.000 0.896 107 G HN 0.820 nan 8.290 nan 0.000 0.436 108 V N 0.600 120.523 119.914 0.015 0.000 3.093 108 V HA 0.821 4.942 4.120 0.002 0.000 0.320 108 V C 1.151 177.237 176.094 -0.013 0.000 1.093 108 V CA -0.110 62.189 62.300 -0.000 0.000 1.016 108 V CB 1.420 33.239 31.823 -0.007 0.000 1.096 108 V HN 0.803 nan 8.190 nan 0.000 0.452 109 A N 1.624 124.428 122.820 -0.026 0.000 1.930 109 A HA 0.738 5.059 4.320 0.002 0.000 0.215 109 A C 1.221 178.791 177.584 -0.022 0.000 1.176 109 A CA 1.263 53.285 52.037 -0.024 0.000 0.632 109 A CB -0.437 18.545 19.000 -0.029 0.000 0.819 109 A HN 2.197 nan 8.150 nan 0.000 0.445 110 A N -2.020 120.781 122.820 -0.033 0.000 2.601 110 A HA 0.680 5.001 4.320 0.002 0.000 0.291 110 A C -1.385 176.171 177.584 -0.047 0.000 1.075 110 A CA -0.501 51.518 52.037 -0.030 0.000 0.671 110 A CB 0.521 19.503 19.000 -0.030 0.000 1.277 110 A HN 0.321 nan 8.150 nan 0.000 0.417 111 L N 0.334 121.535 121.223 -0.037 0.000 2.350 111 L HA 0.545 4.886 4.340 0.002 0.000 0.260 111 L C -2.470 174.372 176.870 -0.047 0.000 1.015 111 L CA -2.243 52.566 54.840 -0.050 0.000 0.821 111 L CB 2.418 44.463 42.059 -0.023 0.000 1.370 111 L HN 0.441 nan 8.230 nan 0.000 0.416 112 P HA 0.080 nan 4.420 nan 0.000 0.264 112 P C -0.426 176.855 177.300 -0.031 0.000 1.183 112 P CA 0.182 63.250 63.100 -0.053 0.000 0.763 112 P CB 0.309 31.966 31.700 -0.072 0.000 0.807 113 R N 2.023 122.509 120.500 -0.023 0.000 3.953 113 R HA -0.222 4.119 4.340 0.002 0.000 0.340 113 R C 1.071 177.367 176.300 -0.007 0.000 1.195 113 R CA 0.624 56.717 56.100 -0.011 0.000 0.929 113 R CB -2.766 27.531 30.300 -0.006 0.000 1.402 113 R HN 0.921 nan 8.270 nan 0.000 0.540 114 G N -0.707 108.088 108.800 -0.009 0.000 2.143 114 G HA2 -0.269 3.692 3.960 0.002 0.000 0.248 114 G HA3 -0.269 3.692 3.960 0.002 0.000 0.248 114 G C 0.327 175.229 174.900 0.003 0.000 0.991 114 G CA 0.422 45.520 45.100 -0.002 0.000 0.689 114 G HN 0.924 nan 8.290 nan 0.000 0.522 115 A N -0.574 122.245 122.820 -0.002 0.000 2.483 115 A HA 0.553 4.874 4.320 0.002 0.000 0.238 115 A C 1.228 178.819 177.584 0.012 0.000 1.070 115 A CA 1.208 53.246 52.037 0.001 0.000 0.770 115 A CB 0.266 19.263 19.000 -0.005 0.000 1.008 115 A HN 0.556 nan 8.150 nan 0.000 0.497 116 Q N 0.013 119.822 119.800 0.015 0.000 2.398 116 Q HA 0.240 4.581 4.340 0.002 0.000 0.204 116 Q C 0.019 176.046 176.000 0.045 0.000 0.932 116 Q CA 0.659 56.487 55.803 0.041 0.000 0.916 116 Q CB 0.619 29.372 28.738 0.026 0.000 1.024 116 Q HN 0.564 nan 8.270 nan 0.000 0.504 117 V N -0.180 119.743 119.914 0.016 0.000 3.048 117 V HA 0.440 4.561 4.120 0.002 0.000 0.303 117 V C -1.800 174.300 176.094 0.011 0.000 1.214 117 V CA -0.573 61.736 62.300 0.015 0.000 0.984 117 V CB 2.399 34.206 31.823 -0.028 0.000 1.054 117 V HN 0.179 nan 8.190 nan 0.000 0.430 121 A N -0.584 122.260 122.820 0.040 0.000 2.610 121 A HA 0.732 5.053 4.320 0.002 0.000 0.291 121 A C -1.654 175.937 177.584 0.012 0.000 1.086 121 A CA -0.836 51.206 52.037 0.009 0.000 0.677 121 A CB 1.191 20.191 19.000 0.000 0.000 1.278 121 A HN 0.571 nan 8.150 nan 0.000 0.414 122 I N 0.935 121.485 120.570 -0.032 0.000 2.436 122 I HA 0.501 4.672 4.170 0.002 0.000 0.289 122 I C -0.809 175.259 176.117 -0.082 0.000 1.010 122 I CA -0.487 60.746 61.300 -0.112 0.000 1.098 122 I CB 1.814 39.712 38.000 -0.169 0.000 1.266 122 I HN 0.644 nan 8.210 nan 0.000 0.434 123 L N 7.309 128.478 121.223 -0.089 0.000 2.346 123 L HA 0.727 5.068 4.340 0.002 0.000 0.274 123 L C -1.346 175.487 176.870 -0.061 0.000 1.007 123 L CA -0.617 54.205 54.840 -0.029 0.000 0.818 123 L CB 1.918 43.992 42.059 0.025 0.000 1.284 123 L HN 0.308 nan 8.230 nan 0.000 0.424 124 V N 5.838 125.735 119.914 -0.028 0.000 2.407 124 V HA 0.361 4.482 4.120 0.002 0.000 0.291 124 V C 0.484 176.578 176.094 -0.000 0.000 1.018 124 V CA -0.677 61.606 62.300 -0.029 0.000 0.842 124 V CB 1.435 33.241 31.823 -0.029 0.000 0.996 124 V HN 0.573 nan 8.190 nan 0.000 0.426 125 I N 0.000 120.572 120.570 0.003 0.000 2.984 125 I HA 0.000 4.171 4.170 0.002 0.000 0.288 125 I CA 0.000 61.308 61.300 0.013 0.000 1.566 125 I CB 0.000 38.009 38.000 0.015 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494