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 3e19_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLMVVPLSEM GPGDKGIVVN ILGGHNARQK LVSMGLTPGA TIQVLESHPM DATA SEQUENCE GPIIISVGGV RFAIGKGLAG RVMVRKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.300 176.300 -0.000 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 2 L N 5.491 126.714 121.223 -0.000 0.000 2.367 2 L HA 0.621 4.961 4.340 0.000 0.000 0.275 2 L C -0.842 176.028 176.870 0.000 0.000 1.129 2 L CA 0.466 55.306 54.840 0.000 0.000 0.839 2 L CB 0.643 42.702 42.059 0.000 0.000 1.133 2 L HN 0.742 nan 8.230 nan 0.000 0.453 3 M N 6.380 125.980 119.600 0.000 0.000 2.077 3 M HA 0.305 4.785 4.480 0.000 0.000 0.348 3 M C -0.932 175.368 176.300 0.000 0.000 1.252 3 M CA -0.181 55.120 55.300 0.000 0.000 1.096 3 M CB 0.823 33.423 32.600 0.000 0.000 1.568 3 M HN 0.294 nan 8.290 nan 0.000 0.456 4 V N 5.549 125.463 119.914 0.000 0.000 2.376 4 V HA 0.677 4.798 4.120 0.000 0.000 0.287 4 V C -0.195 175.899 176.094 0.000 0.000 1.015 4 V CA -0.780 61.520 62.300 0.000 0.000 0.834 4 V CB 1.788 33.611 31.823 -0.000 0.000 1.001 4 V HN 0.678 nan 8.190 nan 0.000 0.428 5 V N 3.544 123.459 119.914 0.000 0.000 3.114 5 V HA 0.788 4.908 4.120 0.000 0.000 0.308 5 V C -2.992 173.103 176.094 0.001 0.000 1.168 5 V CA -2.948 59.353 62.300 0.001 0.000 1.015 5 V CB 2.422 34.246 31.823 0.001 0.000 1.050 5 V HN 0.559 nan 8.190 nan 0.000 0.433 6 P HA 0.212 nan 4.420 nan 0.000 0.271 6 P C 0.671 177.972 177.300 0.003 0.000 1.218 6 P CA -0.240 62.861 63.100 0.001 0.000 0.780 6 P CB 0.748 32.449 31.700 0.001 0.000 0.901 7 L N 3.469 124.694 121.223 0.003 0.000 2.127 7 L HA -0.204 4.136 4.340 0.000 0.000 0.211 7 L C 1.993 178.868 176.870 0.009 0.000 1.089 7 L CA 2.400 57.244 54.840 0.006 0.000 0.757 7 L CB -1.586 40.477 42.059 0.007 0.000 0.899 7 L HN 0.410 nan 8.230 nan 0.000 0.434 8 S N -1.379 114.326 115.700 0.008 0.000 2.440 8 S HA -0.218 4.253 4.470 0.000 0.000 0.240 8 S C 1.595 176.200 174.600 0.009 0.000 1.014 8 S CA 1.490 59.697 58.200 0.011 0.000 0.980 8 S CB -0.675 62.531 63.200 0.010 0.000 0.775 8 S HN 0.728 nan 8.310 nan 0.000 0.499 9 E N 0.100 120.303 120.200 0.006 0.000 2.474 9 E HA 0.301 4.652 4.350 0.000 0.000 0.195 9 E C 0.002 176.603 176.600 0.002 0.000 1.039 9 E CA -0.141 56.261 56.400 0.004 0.000 0.881 9 E CB 0.157 29.859 29.700 0.003 0.000 0.970 9 E HN 0.609 nan 8.360 nan 0.000 0.486 10 M N 0.244 119.845 119.600 0.003 0.000 2.409 10 M HA 0.389 4.869 4.480 0.000 0.000 0.329 10 M C 0.441 176.738 176.300 -0.004 0.000 1.180 10 M CA -0.446 54.854 55.300 0.000 0.000 1.053 10 M CB 1.600 34.202 32.600 0.003 0.000 1.586 10 M HN -0.047 nan 8.290 nan 0.000 0.461 11 G N 1.100 109.895 108.800 -0.008 0.000 2.537 11 G HA2 0.687 4.647 3.960 0.000 0.000 0.308 11 G HA3 0.687 4.647 3.960 0.000 0.000 0.308 11 G C -3.063 171.826 174.900 -0.018 0.000 1.237 11 G CA -1.688 43.401 45.100 -0.017 0.000 0.968 11 G HN 0.289 nan 8.290 nan 0.000 0.481 12 P HA 0.128 nan 4.420 nan 0.000 0.263 12 P C 1.113 178.402 177.300 -0.018 0.000 1.168 12 P CA 1.997 65.081 63.100 -0.027 0.000 0.759 12 P CB 0.865 32.538 31.700 -0.044 0.000 0.782 13 G N 2.127 110.920 108.800 -0.011 0.000 2.320 13 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 13 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 13 G C 0.000 174.898 174.900 -0.003 0.000 1.033 13 G CA -0.104 44.991 45.100 -0.007 0.000 0.620 13 G HN 0.525 nan 8.290 nan 0.000 0.517 14 D N 1.673 122.071 120.400 -0.003 0.000 2.443 14 D HA 0.509 5.149 4.640 0.000 0.000 0.239 14 D C 0.667 176.970 176.300 0.004 0.000 1.136 14 D CA 0.657 54.657 54.000 -0.000 0.000 0.879 14 D CB 0.758 41.558 40.800 0.000 0.000 1.195 14 D HN 0.495 nan 8.370 nan 0.000 0.443 15 K N 0.452 120.855 120.400 0.004 0.000 2.375 15 K HA 0.786 5.106 4.320 0.000 0.000 0.249 15 K C -0.037 176.567 176.600 0.007 0.000 0.942 15 K CA -1.038 55.254 56.287 0.007 0.000 0.806 15 K CB 2.643 35.147 32.500 0.007 0.000 1.227 15 K HN 0.499 nan 8.250 nan 0.000 0.430 16 G N 1.106 109.911 108.800 0.009 0.000 2.606 16 G HA2 0.557 4.518 3.960 0.000 0.000 0.300 16 G HA3 0.557 4.518 3.960 0.000 0.000 0.300 16 G C -1.633 173.271 174.900 0.008 0.000 1.360 16 G CA -0.782 44.323 45.100 0.007 0.000 0.783 16 G HN 0.422 nan 8.290 nan 0.000 0.484 17 I N 0.704 121.278 120.570 0.006 0.000 2.406 17 I HA 0.347 4.517 4.170 0.000 0.000 0.290 17 I C 0.121 176.239 176.117 0.003 0.000 0.999 17 I CA -1.056 60.247 61.300 0.005 0.000 1.124 17 I CB 2.102 40.104 38.000 0.004 0.000 1.289 17 I HN 0.156 nan 8.210 nan 0.000 0.441 18 V N 6.646 126.561 119.914 0.002 0.000 2.585 18 V HA -0.017 4.103 4.120 0.000 0.000 0.296 18 V C 1.043 177.136 176.094 -0.002 0.000 1.035 18 V CA 0.130 62.430 62.300 -0.001 0.000 1.084 18 V CB 1.167 32.987 31.823 -0.005 0.000 0.953 18 V HN 0.744 nan 8.190 nan 0.000 0.483 19 V N 1.059 120.971 119.914 -0.003 0.000 3.455 19 V HA 0.443 4.563 4.120 0.000 0.000 0.250 19 V C 0.484 176.575 176.094 -0.004 0.000 1.230 19 V CA 0.513 62.811 62.300 -0.003 0.000 1.105 19 V CB -0.017 31.805 31.823 -0.002 0.000 0.850 19 V HN 0.809 nan 8.190 nan 0.000 0.461 20 N N -0.610 118.087 118.700 -0.005 0.000 2.555 20 N HA 0.532 5.272 4.740 0.000 0.000 0.265 20 N C -1.835 173.669 175.510 -0.009 0.000 1.135 20 N CA -0.534 52.512 53.050 -0.007 0.000 0.925 20 N CB 2.068 40.552 38.487 -0.005 0.000 1.662 20 N HN 0.086 nan 8.380 nan 0.000 0.489 21 I N 3.094 123.658 120.570 -0.011 0.000 2.362 21 I HA 0.380 4.551 4.170 0.000 0.000 0.289 21 I C -0.338 175.772 176.117 -0.011 0.000 0.994 21 I CA -0.539 60.753 61.300 -0.013 0.000 1.158 21 I CB 0.964 38.953 38.000 -0.017 0.000 1.315 21 I HN 0.495 nan 8.210 nan 0.000 0.451 22 L N 5.400 126.617 121.223 -0.010 0.000 2.305 22 L HA 0.610 4.950 4.340 0.000 0.000 0.281 22 L C 1.045 177.910 176.870 -0.009 0.000 1.085 22 L CA -0.175 54.660 54.840 -0.008 0.000 0.813 22 L CB 0.980 43.035 42.059 -0.006 0.000 1.157 22 L HN 0.935 nan 8.230 nan 0.000 0.436 23 G N 1.469 110.264 108.800 -0.008 0.000 2.148 23 G HA2 0.057 4.017 3.960 0.000 0.000 0.157 23 G HA3 0.057 4.017 3.960 0.000 0.000 0.157 23 G C 0.568 175.462 174.900 -0.009 0.000 1.012 23 G CA -0.025 45.070 45.100 -0.008 0.000 0.677 23 G HN 1.257 nan 8.290 nan 0.000 0.506 24 G N -0.432 108.362 108.800 -0.009 0.000 2.627 24 G HA2 0.046 4.006 3.960 0.000 0.000 0.312 24 G HA3 0.046 4.006 3.960 0.000 0.000 0.312 24 G C 1.182 176.075 174.900 -0.011 0.000 1.299 24 G CA 2.911 48.005 45.100 -0.009 0.000 0.989 24 G HN 2.177 nan 8.290 nan 0.000 0.547 25 H N -0.261 118.803 119.070 -0.010 0.000 2.253 25 H HA -0.122 4.434 4.556 0.000 0.000 0.296 25 H C 2.691 178.011 175.328 -0.013 0.000 1.074 25 H CA 2.412 58.454 56.048 -0.011 0.000 1.263 25 H CB -0.874 nan 29.762 nan 0.000 1.363 25 H HN 0.649 nan 8.280 nan 0.000 0.489 26 N N 1.035 119.728 118.700 -0.012 0.000 2.166 26 N HA -0.074 4.667 4.740 0.000 0.000 0.186 26 N C 2.490 177.989 175.510 -0.017 0.000 1.019 26 N CA 1.522 54.563 53.050 -0.013 0.000 0.856 26 N CB -0.618 37.862 38.487 -0.011 0.000 0.993 26 N HN 0.738 nan 8.380 nan 0.000 0.426 27 A N 2.162 124.971 122.820 -0.017 0.000 1.845 27 A HA -0.133 4.187 4.320 0.000 0.000 0.215 27 A C 2.306 179.874 177.584 -0.027 0.000 1.195 27 A CA 1.293 53.318 52.037 -0.020 0.000 0.616 27 A CB -0.601 18.389 19.000 -0.017 0.000 0.832 27 A HN 0.219 nan 8.150 nan 0.000 0.443 28 R N -0.540 119.945 120.500 -0.024 0.000 2.103 28 R HA -0.210 4.130 4.340 0.000 0.000 0.242 28 R C 2.506 178.786 176.300 -0.034 0.000 1.142 28 R CA 1.998 58.082 56.100 -0.027 0.000 0.960 28 R CB -0.401 29.886 30.300 -0.021 0.000 0.858 28 R HN 0.718 nan 8.270 nan 0.000 0.439 29 Q N 0.174 119.957 119.800 -0.029 0.000 2.119 29 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 29 Q C 1.964 177.939 176.000 -0.042 0.000 0.972 29 Q CA 1.144 56.928 55.803 -0.032 0.000 0.847 29 Q CB 0.016 28.741 28.738 -0.023 0.000 0.903 29 Q HN 0.269 nan 8.270 nan 0.000 0.433 30 K N 0.448 120.823 120.400 -0.041 0.000 2.097 30 K HA -0.087 4.233 4.320 0.000 0.000 0.205 30 K C 1.932 178.485 176.600 -0.079 0.000 1.050 30 K CA 0.901 57.157 56.287 -0.051 0.000 0.938 30 K CB 0.064 32.541 32.500 -0.038 0.000 0.718 30 K HN 0.168 nan 8.250 nan 0.000 0.442 31 L N -0.075 121.102 121.223 -0.076 0.000 2.209 31 L HA -0.068 4.272 4.340 0.000 0.000 0.207 31 L C 2.214 179.010 176.870 -0.124 0.000 1.094 31 L CA 0.231 55.011 54.840 -0.099 0.000 0.790 31 L CB -0.124 41.895 42.059 -0.068 0.000 0.932 31 L HN 0.003 nan 8.230 nan 0.000 0.447 32 V N -0.369 119.489 119.914 -0.093 0.000 2.626 32 V HA -0.217 3.903 4.120 0.000 0.000 0.252 32 V C 2.546 178.570 176.094 -0.117 0.000 1.067 32 V CA 1.961 64.210 62.300 -0.085 0.000 1.081 32 V CB -0.047 31.744 31.823 -0.053 0.000 0.686 32 V HN 0.656 nan 8.190 nan 0.000 0.468 33 S N -0.875 114.742 115.700 -0.138 0.000 2.555 33 S HA -0.023 4.447 4.470 0.000 0.000 0.230 33 S C 1.497 175.877 174.600 -0.367 0.000 0.978 33 S CA 1.247 59.350 58.200 -0.162 0.000 0.934 33 S CB -0.396 62.740 63.200 -0.106 0.000 0.766 33 S HN 0.625 nan 8.310 nan 0.000 0.533 34 M N 0.681 119.972 119.600 -0.514 0.000 2.475 34 M HA 0.328 4.808 4.480 0.000 0.000 0.283 34 M C 1.306 177.295 176.300 -0.519 0.000 1.165 34 M CA 0.359 55.013 55.300 -1.077 0.000 0.976 34 M CB 0.684 32.724 32.600 -0.934 0.000 1.428 34 M HN 0.522 nan 8.290 nan 0.000 0.495 35 G N 1.372 110.029 108.800 -0.240 0.000 2.162 35 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 35 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 35 G C 0.026 174.888 174.900 -0.064 0.000 0.976 35 G CA -0.147 44.906 45.100 -0.078 0.000 0.655 35 G HN 0.454 nan 8.290 nan 0.000 0.533 36 L N 1.798 122.961 121.223 -0.100 0.000 2.356 36 L HA 0.571 4.911 4.340 0.000 0.000 0.282 36 L C 0.631 177.472 176.870 -0.048 0.000 1.132 36 L CA 0.145 54.947 54.840 -0.063 0.000 0.923 36 L CB 0.966 42.981 42.059 -0.073 0.000 1.278 36 L HN 0.205 nan 8.230 nan 0.000 0.436 37 T N 2.599 117.135 114.554 -0.031 0.000 2.896 37 T HA 0.488 4.839 4.350 0.000 0.000 0.297 37 T C -2.708 171.984 174.700 -0.013 0.000 1.108 37 T CA -1.863 60.223 62.100 -0.023 0.000 1.004 37 T CB 2.098 70.953 68.868 -0.021 0.000 1.159 37 T HN 0.048 nan 8.240 nan 0.000 0.499 38 P HA 0.277 nan 4.420 nan 0.000 0.261 38 P C 0.782 178.080 177.300 -0.004 0.000 1.183 38 P CA 1.313 64.409 63.100 -0.007 0.000 0.761 38 P CB 0.272 31.968 31.700 -0.006 0.000 0.785 39 G N 2.107 110.907 108.800 -0.001 0.000 2.232 39 G HA2 -0.159 3.801 3.960 0.000 0.000 0.226 39 G HA3 -0.159 3.801 3.960 0.000 0.000 0.226 39 G C 0.449 175.352 174.900 0.004 0.000 0.996 39 G CA -0.071 45.030 45.100 0.001 0.000 0.626 39 G HN 0.831 nan 8.290 nan 0.000 0.509 40 A N 0.486 123.309 122.820 0.004 0.000 2.445 40 A HA 0.615 4.936 4.320 0.000 0.000 0.242 40 A C 0.638 178.229 177.584 0.012 0.000 1.075 40 A CA 1.436 53.478 52.037 0.009 0.000 0.777 40 A CB 0.282 19.287 19.000 0.008 0.000 1.013 40 A HN 0.785 nan 8.150 nan 0.000 0.493 41 T N 2.013 116.577 114.554 0.017 0.000 2.829 41 T HA 0.525 4.876 4.350 0.000 0.000 0.282 41 T C -0.194 174.522 174.700 0.027 0.000 0.990 41 T CA 0.043 62.154 62.100 0.018 0.000 1.028 41 T CB 0.707 69.584 68.868 0.016 0.000 0.951 41 T HN 0.595 nan 8.240 nan 0.000 0.460 42 I N 2.455 123.040 120.570 0.025 0.000 2.509 42 I HA 0.513 4.683 4.170 0.000 0.000 0.293 42 I C -0.812 175.321 176.117 0.027 0.000 1.020 42 I CA -0.753 60.567 61.300 0.033 0.000 1.088 42 I CB 1.930 39.948 38.000 0.031 0.000 1.267 42 I HN 0.510 nan 8.210 nan 0.000 0.430 43 Q N 5.836 125.655 119.800 0.031 0.000 2.333 43 Q HA 0.513 4.854 4.340 0.000 0.000 0.267 43 Q C -1.748 174.267 176.000 0.026 0.000 1.012 43 Q CA -0.861 54.956 55.803 0.023 0.000 0.824 43 Q CB 2.271 31.019 28.738 0.017 0.000 1.290 43 Q HN 0.634 nan 8.270 nan 0.000 0.449 44 V N 6.240 126.164 119.914 0.017 0.000 2.432 44 V HA 0.114 4.234 4.120 0.000 0.000 0.271 44 V C 0.901 177.000 176.094 0.007 0.000 1.046 44 V CA 0.078 62.388 62.300 0.016 0.000 0.945 44 V CB 1.022 32.850 31.823 0.009 0.000 0.992 44 V HN 0.887 nan 8.190 nan 0.000 0.471 45 L N 3.329 124.558 121.223 0.010 0.000 2.388 45 L HA 0.380 4.721 4.340 0.000 0.000 0.209 45 L C 0.477 177.341 176.870 -0.010 0.000 1.061 45 L CA 0.581 55.422 54.840 0.002 0.000 0.834 45 L CB 0.255 42.319 42.059 0.007 0.000 1.029 45 L HN 0.688 nan 8.230 nan 0.000 0.473 46 E N -1.135 119.060 120.200 -0.009 0.000 2.372 46 E HA 0.531 4.881 4.350 0.000 0.000 0.279 46 E C -1.215 175.354 176.600 -0.052 0.000 0.946 46 E CA -0.417 55.956 56.400 -0.045 0.000 0.769 46 E CB 2.498 32.196 29.700 -0.003 0.000 1.230 46 E HN -0.135 nan 8.360 nan 0.000 0.442 47 S N 0.340 115.935 115.700 -0.175 0.000 2.547 47 S HA 0.578 5.048 4.470 0.000 0.000 0.270 47 S C -1.931 172.435 174.600 -0.391 0.000 1.150 47 S CA -0.533 57.589 58.200 -0.130 0.000 0.850 47 S CB 0.971 64.137 63.200 -0.056 0.000 1.118 47 S HN 0.568 nan 8.310 nan 0.000 0.461 48 H N 0.880 119.955 119.070 0.008 0.000 2.946 48 H HA 0.441 4.997 4.556 0.000 0.000 0.365 48 H C -1.953 173.378 175.328 0.006 0.000 1.197 48 H CA -1.321 54.731 56.048 0.007 0.000 1.131 48 H CB 0.950 30.716 29.762 0.007 0.000 1.849 48 H HN 0.280 nan 8.280 nan 0.000 0.555 49 P HA -0.307 nan 4.420 nan 0.000 0.224 49 P C 1.149 178.492 177.300 0.073 0.000 1.153 49 P CA 2.518 65.664 63.100 0.075 0.000 0.947 49 P CB 0.179 31.918 31.700 0.066 0.000 0.790 50 M N -4.209 115.441 119.600 0.083 0.000 2.347 50 M HA 0.409 4.890 4.480 0.000 0.000 0.324 50 M C 0.713 177.037 176.300 0.040 0.000 1.028 50 M CA 0.624 55.948 55.300 0.041 0.000 0.988 50 M CB 0.046 32.656 32.600 0.018 0.000 1.528 50 M HN 0.061 nan 8.290 nan 0.000 0.550 51 G N 3.041 111.886 108.800 0.076 0.000 2.804 51 G HA2 -0.187 3.774 3.960 0.000 0.000 0.230 51 G HA3 -0.187 3.774 3.960 0.000 0.000 0.230 51 G C -2.953 171.979 174.900 0.054 0.000 1.386 51 G CA -0.374 44.775 45.100 0.082 0.000 0.875 51 G HN 0.433 nan 8.290 nan 0.000 0.557 52 P HA 0.572 nan 4.420 nan 0.000 0.277 52 P C 0.024 177.400 177.300 0.126 0.000 1.271 52 P CA -0.540 62.606 63.100 0.078 0.000 0.795 52 P CB 0.641 32.375 31.700 0.057 0.000 1.101 53 I N 0.542 121.166 120.570 0.090 0.000 2.392 53 I HA 0.288 4.458 4.170 0.000 0.000 0.295 53 I C 0.250 176.416 176.117 0.082 0.000 0.985 53 I CA -0.907 60.442 61.300 0.081 0.000 1.221 53 I CB 0.939 38.971 38.000 0.055 0.000 1.366 53 I HN 0.043 nan 8.210 nan 0.000 0.467 54 I N 7.054 127.669 120.570 0.075 0.000 2.321 54 I HA 0.430 4.600 4.170 0.000 0.000 0.291 54 I C 0.147 176.301 176.117 0.062 0.000 0.998 54 I CA -0.429 60.913 61.300 0.071 0.000 1.227 54 I CB 1.009 39.043 38.000 0.057 0.000 1.368 54 I HN 0.493 nan 8.210 nan 0.000 0.466 55 I N 2.044 122.667 120.570 0.087 0.000 2.957 55 I HA 0.746 4.916 4.170 0.000 0.000 0.310 55 I C -0.243 175.929 176.117 0.090 0.000 1.063 55 I CA -0.710 60.642 61.300 0.087 0.000 1.033 55 I CB 2.343 40.407 38.000 0.106 0.000 1.230 55 I HN 0.458 nan 8.210 nan 0.000 0.447 56 S N 2.718 118.462 115.700 0.074 0.000 2.519 56 S HA 0.735 5.206 4.470 0.000 0.000 0.309 56 S C -1.051 173.605 174.600 0.094 0.000 1.100 56 S CA -0.433 57.805 58.200 0.063 0.000 1.059 56 S CB 1.352 64.565 63.200 0.022 0.000 1.008 56 S HN 0.524 nan 8.310 nan 0.000 0.478 57 V N 4.103 124.102 119.914 0.142 0.000 2.443 57 V HA 0.666 4.787 4.120 0.000 0.000 0.293 57 V C 1.032 177.196 176.094 0.117 0.000 1.021 57 V CA -0.130 62.253 62.300 0.138 0.000 0.848 57 V CB 0.721 32.652 31.823 0.180 0.000 0.998 57 V HN 1.373 nan 8.190 nan 0.000 0.424 58 G N 3.406 112.248 108.800 0.070 0.000 2.283 58 G HA2 0.051 4.011 3.960 0.000 0.000 0.280 58 G HA3 0.051 4.011 3.960 0.000 0.000 0.280 58 G C 1.183 176.105 174.900 0.037 0.000 1.029 58 G CA 0.739 45.871 45.100 0.052 0.000 0.840 58 G HN 2.411 nan 8.290 nan 0.000 0.505 59 G N -3.283 105.532 108.800 0.025 0.000 2.162 59 G HA2 -0.016 3.944 3.960 0.000 0.000 0.260 59 G HA3 -0.016 3.944 3.960 0.000 0.000 0.260 59 G C 0.336 175.219 174.900 -0.027 0.000 0.976 59 G CA 0.671 45.771 45.100 0.001 0.000 0.655 59 G HN 1.700 nan 8.290 nan 0.000 0.533 60 V N 0.857 120.754 119.914 -0.028 0.000 2.459 60 V HA 0.571 4.692 4.120 0.000 0.000 0.295 60 V C 0.694 176.626 176.094 -0.270 0.000 1.029 60 V CA -0.986 61.221 62.300 -0.155 0.000 0.874 60 V CB 1.665 33.411 31.823 -0.129 0.000 0.985 60 V HN 0.349 nan 8.190 nan 0.000 0.438 61 R N 3.391 123.654 120.500 -0.396 0.000 2.297 61 R HA 0.645 4.985 4.340 0.000 0.000 0.308 61 R C -1.449 174.471 176.300 -0.633 0.000 1.029 61 R CA -0.145 55.757 56.100 -0.330 0.000 0.929 61 R CB 0.997 31.192 30.300 -0.175 0.000 1.046 61 R HN 0.520 nan 8.270 nan 0.000 0.461 62 F N 0.207 120.162 119.950 0.008 0.000 2.588 62 F HA 0.522 5.049 4.527 0.000 0.000 0.314 62 F C -0.023 175.784 175.800 0.013 0.000 1.069 62 F CA -0.970 57.036 58.000 0.009 0.000 0.931 62 F CB 1.915 40.919 39.000 0.007 0.000 1.260 62 F HN 0.480 nan 8.300 nan 0.000 0.465 63 A N 3.087 126.038 122.820 0.220 0.000 2.305 63 A HA 0.807 5.127 4.320 0.000 0.000 0.322 63 A C -1.083 176.575 177.584 0.125 0.000 1.187 63 A CA -0.575 51.543 52.037 0.135 0.000 0.825 63 A CB 0.812 19.866 19.000 0.091 0.000 1.164 63 A HN 0.815 nan 8.150 nan 0.000 0.498 64 I N 1.478 122.101 120.570 0.088 0.000 2.730 64 I HA 0.676 4.846 4.170 0.000 0.000 0.298 64 I C 0.554 176.697 176.117 0.043 0.000 1.089 64 I CA -0.673 60.660 61.300 0.054 0.000 1.041 64 I CB 2.042 40.065 38.000 0.039 0.000 1.235 64 I HN 0.731 nan 8.210 nan 0.000 0.423 65 G N 4.326 113.143 108.800 0.028 0.000 2.503 65 G HA2 0.198 4.158 3.960 0.000 0.000 0.257 65 G HA3 0.198 4.158 3.960 0.000 0.000 0.257 65 G C 0.364 175.278 174.900 0.022 0.000 1.214 65 G CA -0.415 44.700 45.100 0.025 0.000 0.839 65 G HN 0.778 nan 8.290 nan 0.000 0.559 66 K N 1.260 121.675 120.400 0.024 0.000 2.063 66 K HA -0.127 4.193 4.320 0.000 0.000 0.208 66 K C 2.682 179.289 176.600 0.013 0.000 1.048 66 K CA 1.429 57.729 56.287 0.021 0.000 0.928 66 K CB -0.286 32.228 32.500 0.023 0.000 0.713 66 K HN 0.561 nan 8.250 nan 0.000 0.442 67 G N 1.793 110.599 108.800 0.010 0.000 2.459 67 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 67 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 67 G C 1.453 176.354 174.900 0.002 0.000 1.183 67 G CA 0.600 45.704 45.100 0.005 0.000 0.776 67 G HN 0.172 nan 8.290 nan 0.000 0.552 68 L N 1.346 122.570 121.223 0.001 0.000 2.093 68 L HA 0.219 4.559 4.340 0.000 0.000 0.208 68 L C 3.059 179.926 176.870 -0.006 0.000 1.085 68 L CA 1.889 56.725 54.840 -0.006 0.000 0.755 68 L CB -0.673 41.380 42.059 -0.010 0.000 0.904 68 L HN 0.249 nan 8.230 nan 0.000 0.435 69 A N -0.665 122.155 122.820 0.000 0.000 2.019 69 A HA -0.078 4.243 4.320 0.000 0.000 0.219 69 A C 2.299 179.883 177.584 0.001 0.000 1.164 69 A CA 1.306 53.345 52.037 0.002 0.000 0.644 69 A CB -1.428 17.579 19.000 0.011 0.000 0.805 69 A HN 0.509 nan 8.150 nan 0.000 0.449 70 G N -0.692 108.109 108.800 0.002 0.000 2.470 70 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 70 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 70 G C 1.477 176.376 174.900 -0.002 0.000 1.121 70 G CA 0.510 45.611 45.100 0.001 0.000 0.766 70 G HN 0.440 nan 8.290 nan 0.000 0.553 71 R N -0.161 120.336 120.500 -0.005 0.000 2.299 71 R HA 0.109 4.450 4.340 0.000 0.000 0.197 71 R C 0.162 176.457 176.300 -0.009 0.000 0.971 71 R CA 0.011 56.106 56.100 -0.008 0.000 1.030 71 R CB -0.168 30.126 30.300 -0.011 0.000 0.932 71 R HN 0.266 nan 8.270 nan 0.000 0.477 72 V N 3.372 123.281 119.914 -0.008 0.000 2.348 72 V HA 0.213 4.333 4.120 0.000 0.000 0.270 72 V C 0.248 176.339 176.094 -0.005 0.000 1.037 72 V CA -0.304 61.990 62.300 -0.009 0.000 0.872 72 V CB 1.276 33.092 31.823 -0.011 0.000 1.002 72 V HN 0.012 nan 8.190 nan 0.000 0.464 73 M N 5.540 125.137 119.600 -0.005 0.000 2.188 73 M HA 0.517 4.997 4.480 0.000 0.000 0.357 73 M C -0.571 175.728 176.300 -0.002 0.000 1.204 73 M CA -0.303 54.996 55.300 -0.003 0.000 1.095 73 M CB 1.324 33.923 32.600 -0.003 0.000 1.604 73 M HN 0.336 nan 8.290 nan 0.000 0.464 74 V N 4.419 124.333 119.914 -0.000 0.000 2.656 74 V HA 0.542 4.662 4.120 0.000 0.000 0.307 74 V C -0.091 176.003 176.094 0.001 0.000 1.051 74 V CA -1.084 61.216 62.300 0.001 0.000 0.893 74 V CB 2.305 34.130 31.823 0.003 0.000 0.999 74 V HN 0.850 nan 8.190 nan 0.000 0.426 75 R N 2.884 123.385 120.500 0.001 0.000 2.221 75 R HA 0.552 4.892 4.340 0.000 0.000 0.327 75 R C -0.503 175.798 176.300 0.002 0.000 1.033 75 R CA -0.718 55.382 56.100 0.001 0.000 0.887 75 R CB 0.921 31.222 30.300 0.001 0.000 1.057 75 R HN 0.538 nan 8.270 nan 0.000 0.455 76 K N 3.087 123.488 120.400 0.002 0.000 2.355 76 K HA 0.134 4.454 4.320 0.000 0.000 0.270 76 K C 0.016 176.617 176.600 0.002 0.000 1.003 76 K CA -0.147 56.141 56.287 0.002 0.000 0.957 76 K CB 0.694 33.195 32.500 0.001 0.000 0.939 76 K HN 0.432 nan 8.250 nan 0.000 0.482 77 L N 0.000 121.225 121.223 0.003 0.000 0.000 77 L HA 0.000 4.340 4.340 0.000 0.000 0.000 77 L CA 0.000 54.841 54.840 0.002 0.000 0.000 77 L CB 0.000 42.061 42.059 0.003 0.000 0.000 77 L HN 0.000 nan 8.230 nan 0.000 0.000