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 1xed_1_B DATA FIRST_RESID 3 DATA SEQUENCE PIFGPEEVNS VEGNSVSITc YYPPTSVNRH TRKYWcRQXX XXXcITLISS DATA SEQUENCE EGYVSSKYAG RANLTNFPEN GTFVVNIAQL SQDDSGRYKc GLGINSRGLS DATA SEQUENCE FDVSLEVLEH HHHH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.434 177.300 0.223 0.000 1.155 3 P CA 0.000 63.204 63.100 0.173 0.000 0.800 3 P CB 0.000 31.800 31.700 0.167 0.000 0.726 4 I N 0.754 121.480 120.570 0.260 0.000 2.488 4 I HA 0.524 4.674 4.170 -0.032 0.000 0.299 4 I C -0.416 175.848 176.117 0.244 0.000 0.984 4 I CA -0.832 60.634 61.300 0.277 0.000 1.250 4 I CB 1.391 39.562 38.000 0.285 0.000 1.389 4 I HN 0.152 nan 8.210 nan 0.000 0.488 5 F N 3.686 123.560 119.950 -0.126 0.000 2.576 5 F HA 0.834 5.341 4.527 -0.032 0.000 0.313 5 F C -0.150 175.170 175.800 -0.801 0.000 1.078 5 F CA -0.165 57.539 58.000 -0.494 0.000 0.921 5 F CB 2.005 40.848 39.000 -0.263 0.000 1.232 5 F HN 0.508 nan 8.300 nan 0.000 0.459 6 G N 2.871 110.156 108.800 -2.525 0.000 2.494 6 G HA2 0.437 4.378 3.960 -0.032 0.000 0.308 6 G HA3 0.437 4.378 3.960 -0.032 0.000 0.308 6 G C -3.320 170.855 174.900 -1.209 0.000 1.263 6 G CA -0.931 43.224 45.100 -1.574 0.000 0.840 6 G HN 0.428 nan 8.290 nan 0.000 0.479 7 P HA 0.269 nan 4.420 nan 0.000 0.286 7 P C 0.169 177.591 177.300 0.202 0.000 1.321 7 P CA 0.025 63.067 63.100 -0.096 0.000 0.790 7 P CB 2.190 33.858 31.700 -0.053 0.000 0.897 8 E N 2.829 123.175 120.200 0.244 0.000 2.118 8 E HA -0.174 4.157 4.350 -0.032 0.000 0.195 8 E C 0.350 177.030 176.600 0.133 0.000 0.992 8 E CA 1.162 57.692 56.400 0.216 0.000 0.804 8 E CB 0.348 30.123 29.700 0.126 0.000 0.741 8 E HN 0.565 nan 8.360 nan 0.000 0.458 9 E N -0.857 119.409 120.200 0.109 0.000 2.331 9 E HA 0.386 4.717 4.350 -0.032 0.000 0.275 9 E C -1.868 174.781 176.600 0.080 0.000 0.895 9 E CA -0.745 55.712 56.400 0.095 0.000 0.753 9 E CB 2.138 31.879 29.700 0.070 0.000 1.216 9 E HN -0.089 nan 8.360 nan 0.000 0.434 10 V N 4.065 124.032 119.914 0.087 0.000 2.577 10 V HA 0.462 4.563 4.120 -0.032 0.000 0.303 10 V C -0.711 175.418 176.094 0.059 0.000 1.042 10 V CA -1.006 61.329 62.300 0.059 0.000 0.872 10 V CB 1.871 33.724 31.823 0.051 0.000 0.998 10 V HN 0.641 nan 8.190 nan 0.000 0.423 11 N N 2.218 120.942 118.700 0.040 0.000 2.314 11 N HA 0.737 5.457 4.740 -0.032 0.000 0.304 11 N C -0.618 174.907 175.510 0.026 0.000 1.073 11 N CA -0.232 52.842 53.050 0.040 0.000 0.822 11 N CB 2.327 40.835 38.487 0.034 0.000 1.280 11 N HN 0.683 nan 8.380 nan 0.000 0.489 12 S N 0.093 115.810 115.700 0.030 0.000 2.752 12 S HA 0.665 5.115 4.470 -0.032 0.000 0.284 12 S C -1.374 173.241 174.600 0.025 0.000 1.189 12 S CA -0.512 57.699 58.200 0.018 0.000 0.835 12 S CB 0.953 64.160 63.200 0.013 0.000 1.192 12 S HN 0.128 nan 8.310 nan 0.000 0.506 13 V N 1.720 121.645 119.914 0.018 0.000 2.815 13 V HA 0.510 4.611 4.120 -0.032 0.000 0.314 13 V C -0.336 175.794 176.094 0.060 0.000 1.064 13 V CA -0.920 61.394 62.300 0.023 0.000 0.952 13 V CB 1.594 33.396 31.823 -0.036 0.000 1.020 13 V HN 0.932 nan 8.190 nan 0.000 0.439 14 E N 1.666 121.929 120.200 0.106 0.000 2.414 14 E HA 0.367 4.698 4.350 -0.032 0.000 0.263 14 E C 1.171 177.886 176.600 0.192 0.000 1.000 14 E CA 0.984 57.466 56.400 0.137 0.000 0.914 14 E CB 0.390 30.180 29.700 0.150 0.000 0.948 14 E HN 1.106 nan 8.360 nan 0.000 0.444 15 G N 2.623 111.493 108.800 0.116 0.000 2.241 15 G HA2 -0.266 3.675 3.960 -0.032 0.000 0.244 15 G HA3 -0.266 3.675 3.960 -0.032 0.000 0.244 15 G C 0.301 175.243 174.900 0.070 0.000 0.998 15 G CA 0.032 45.194 45.100 0.103 0.000 0.621 15 G HN 0.499 nan 8.290 nan 0.000 0.519 16 N N 0.623 119.358 118.700 0.058 0.000 2.347 16 N HA 0.642 5.362 4.740 -0.032 0.000 0.253 16 N C 0.134 175.641 175.510 -0.005 0.000 1.274 16 N CA 0.421 53.485 53.050 0.023 0.000 0.941 16 N CB 0.889 39.384 38.487 0.013 0.000 1.200 16 N HN 0.259 nan 8.380 nan 0.000 0.514 17 S N -0.681 115.005 115.700 -0.022 0.000 2.568 17 S HA 0.799 5.250 4.470 -0.032 0.000 0.302 17 S C -0.767 173.798 174.600 -0.058 0.000 1.082 17 S CA -0.690 57.480 58.200 -0.050 0.000 1.009 17 S CB 1.390 64.559 63.200 -0.051 0.000 1.069 17 S HN 0.231 nan 8.310 nan 0.000 0.500 18 V N 1.010 120.871 119.914 -0.089 0.000 3.147 18 V HA 0.653 4.753 4.120 -0.032 0.000 0.306 18 V C -0.782 175.229 176.094 -0.139 0.000 1.209 18 V CA -0.849 61.393 62.300 -0.096 0.000 1.023 18 V CB 2.358 34.127 31.823 -0.089 0.000 1.059 18 V HN 0.798 nan 8.190 nan 0.000 0.435 19 S N 2.387 118.006 115.700 -0.135 0.000 2.532 19 S HA 0.748 5.199 4.470 -0.032 0.000 0.299 19 S C -0.740 173.742 174.600 -0.197 0.000 1.105 19 S CA -0.403 57.696 58.200 -0.167 0.000 1.018 19 S CB 1.255 64.387 63.200 -0.113 0.000 1.021 19 S HN 0.542 nan 8.310 nan 0.000 0.483 20 I N 2.779 123.170 120.570 -0.298 0.000 2.382 20 I HA 0.328 4.479 4.170 -0.032 0.000 0.286 20 I C -0.360 175.552 176.117 -0.342 0.000 1.002 20 I CA -0.381 60.718 61.300 -0.336 0.000 1.135 20 I CB 1.807 39.476 38.000 -0.552 0.000 1.288 20 I HN 0.424 nan 8.210 nan 0.000 0.448 21 T N 4.921 119.322 114.554 -0.254 0.000 2.758 21 T HA 0.374 4.705 4.350 -0.032 0.000 0.285 21 T C -0.491 174.024 174.700 -0.308 0.000 0.981 21 T CA -0.310 61.621 62.100 -0.282 0.000 0.965 21 T CB 0.889 69.680 68.868 -0.128 0.000 0.927 21 T HN 0.506 nan 8.240 nan 0.000 0.448 22 c N 3.631 121.882 118.600 -0.582 0.000 2.417 22 c HA 0.658 5.208 4.570 -0.032 0.000 0.324 22 c C -0.709 173.168 174.090 -0.356 0.000 1.240 22 c CA -1.050 54.975 56.329 -0.507 0.000 1.632 22 c CB -0.204 41.833 42.510 -0.788 0.000 2.241 22 c HN 0.813 nan 8.230 nan 0.000 0.499 23 Y N 2.137 122.350 120.300 -0.145 0.000 2.420 23 Y HA 0.659 5.189 4.550 -0.033 0.000 0.334 23 Y C 0.112 176.073 175.900 0.101 0.000 1.094 23 Y CA -0.492 57.583 58.100 -0.041 0.000 1.126 23 Y CB 0.895 39.374 38.460 0.033 0.000 1.217 23 Y HN 0.744 nan 8.280 nan 0.000 0.462 24 Y N -0.486 119.950 120.300 0.227 0.000 2.615 24 Y HA 0.766 5.297 4.550 -0.033 0.000 0.341 24 Y C -3.397 172.585 175.900 0.138 0.000 1.089 24 Y CA -4.045 54.164 58.100 0.182 0.000 1.049 24 Y CB 0.725 39.300 38.460 0.191 0.000 1.296 24 Y HN 0.285 nan 8.280 nan 0.000 0.470 25 P HA 0.205 nan 4.420 nan 0.000 0.266 25 P C -2.429 175.050 177.300 0.298 0.000 1.215 25 P CA -0.956 62.286 63.100 0.237 0.000 0.763 25 P CB 0.485 32.296 31.700 0.185 0.000 0.806 26 P HA -0.046 nan 4.420 nan 0.000 0.286 26 P C 0.178 177.549 177.300 0.118 0.000 1.577 26 P CA 0.457 63.630 63.100 0.121 0.000 0.805 26 P CB -0.687 31.026 31.700 0.021 0.000 1.706 27 T N -4.938 109.694 114.554 0.131 0.000 2.898 27 T HA 0.096 4.426 4.350 -0.032 0.000 0.301 27 T C 1.586 176.285 174.700 -0.002 0.000 1.049 27 T CA -0.181 61.954 62.100 0.058 0.000 1.095 27 T CB 1.096 69.995 68.868 0.052 0.000 0.976 27 T HN -0.106 nan 8.240 nan 0.000 0.539 28 S N 1.164 116.837 115.700 -0.045 0.000 2.359 28 S HA -0.192 4.259 4.470 -0.032 0.000 0.223 28 S C 2.168 176.522 174.600 -0.411 0.000 1.039 28 S CA 2.138 60.235 58.200 -0.171 0.000 1.042 28 S CB -1.138 62.036 63.200 -0.043 0.000 0.915 28 S HN 0.898 nan 8.310 nan 0.000 0.439 29 V N 1.220 121.024 119.914 -0.182 0.000 2.287 29 V HA -0.159 3.942 4.120 -0.032 0.000 0.248 29 V C 2.144 178.133 176.094 -0.175 0.000 1.053 29 V CA 2.214 64.439 62.300 -0.126 0.000 1.027 29 V CB -1.443 30.378 31.823 -0.004 0.000 0.646 29 V HN 0.384 nan 8.190 nan 0.000 0.447 30 N N 1.074 119.686 118.700 -0.147 0.000 2.205 30 N HA -0.158 4.563 4.740 -0.032 0.000 0.186 30 N C 1.973 177.280 175.510 -0.337 0.000 1.015 30 N CA 2.027 54.928 53.050 -0.249 0.000 0.862 30 N CB -0.519 37.859 38.487 -0.182 0.000 0.986 30 N HN 0.604 nan 8.380 nan 0.000 0.429 31 R N -0.442 119.946 120.500 -0.188 0.000 2.189 31 R HA 0.018 4.339 4.340 -0.032 0.000 0.218 31 R C 1.402 177.651 176.300 -0.085 0.000 1.074 31 R CA 0.732 56.782 56.100 -0.083 0.000 0.991 31 R CB -0.057 30.221 30.300 -0.037 0.000 0.883 31 R HN 0.440 nan 8.270 nan 0.000 0.457 32 H N -0.314 118.747 119.070 -0.015 0.000 2.418 32 H HA 0.123 4.660 4.556 -0.032 0.000 0.300 32 H C 0.633 175.931 175.328 -0.050 0.000 1.041 32 H CA 0.409 56.447 56.048 -0.017 0.000 1.364 32 H CB -0.423 29.333 29.762 -0.009 0.000 1.439 32 H HN -0.061 nan 8.280 nan 0.000 0.540 33 T N 3.112 117.682 114.554 0.027 0.000 2.923 33 T HA -0.058 4.272 4.350 -0.032 0.000 0.309 33 T C 0.975 175.621 174.700 -0.089 0.000 1.059 33 T CA 0.074 62.148 62.100 -0.043 0.000 1.133 33 T CB 0.594 69.395 68.868 -0.112 0.000 1.053 33 T HN 0.421 nan 8.240 nan 0.000 0.530 34 R N 2.191 122.660 120.500 -0.051 0.000 2.590 34 R HA 0.202 4.522 4.340 -0.032 0.000 0.274 34 R C -0.489 175.738 176.300 -0.123 0.000 1.061 34 R CA -0.251 55.818 56.100 -0.052 0.000 1.081 34 R CB 0.467 30.774 30.300 0.011 0.000 0.984 34 R HN 0.296 nan 8.270 nan 0.000 0.448 35 K N 3.682 123.944 120.400 -0.230 0.000 2.221 35 K HA 0.264 4.564 4.320 -0.032 0.000 0.258 35 K C -1.049 175.434 176.600 -0.194 0.000 0.944 35 K CA -0.661 55.296 56.287 -0.549 0.000 0.823 35 K CB 1.514 33.352 32.500 -1.103 0.000 1.113 35 K HN 0.722 nan 8.250 nan 0.000 0.431 36 Y N -1.485 118.756 120.300 -0.099 0.000 2.588 36 Y HA 0.634 5.165 4.550 -0.033 0.000 0.343 36 Y C -1.380 174.763 175.900 0.404 0.000 1.065 36 Y CA -1.408 56.775 58.100 0.139 0.000 1.038 36 Y CB 1.724 40.237 38.460 0.088 0.000 1.297 36 Y HN 0.653 nan 8.280 nan 0.000 0.467 37 W N 4.802 126.345 121.300 0.404 0.000 2.647 37 W HA 0.641 5.281 4.660 -0.033 0.000 0.328 37 W C -1.827 174.898 176.519 0.343 0.000 1.018 37 W CA -1.317 56.242 57.345 0.356 0.000 1.245 37 W CB 1.810 31.448 29.460 0.296 0.000 1.356 37 W HN 1.125 nan 8.180 nan 0.000 0.443 38 c N 3.894 122.451 118.600 -0.071 0.000 2.971 38 c HA 0.761 5.311 4.570 -0.032 0.000 0.310 38 c C -0.467 173.422 174.090 -0.336 0.000 1.285 38 c CA -1.081 55.154 56.329 -0.158 0.000 1.593 38 c CB 2.016 44.508 42.510 -0.030 0.000 2.076 38 c HN 0.800 nan 8.230 nan 0.000 0.472 39 R N 1.210 121.522 120.500 -0.313 0.000 2.294 39 R HA 0.414 4.734 4.340 -0.032 0.000 0.319 39 R C 0.122 176.200 176.300 -0.371 0.000 0.984 39 R CA -0.110 55.668 56.100 -0.536 0.000 0.861 39 R CB 0.891 30.908 30.300 -0.472 0.000 1.104 39 R HN 0.897 nan 8.270 nan 0.000 0.451 47 I N 4.633 125.123 120.570 -0.133 0.000 2.312 47 I HA 0.284 4.435 4.170 -0.032 0.000 0.291 47 I C 1.074 177.136 176.117 -0.091 0.000 1.031 47 I CA 0.574 61.809 61.300 -0.109 0.000 1.293 47 I CB 1.338 39.279 38.000 -0.098 0.000 1.403 47 I HN 0.593 nan 8.210 nan 0.000 0.484 48 T N 7.221 121.737 114.554 -0.063 0.000 2.871 48 T HA 0.124 4.455 4.350 -0.032 0.000 0.296 48 T C 1.433 176.189 174.700 0.093 0.000 0.998 48 T CA 0.278 62.392 62.100 0.023 0.000 1.162 48 T CB 0.407 69.277 68.868 0.004 0.000 0.947 48 T HN 0.436 nan 8.240 nan 0.000 0.536 49 L N 3.310 124.568 121.223 0.057 0.000 2.388 49 L HA 0.538 4.858 4.340 -0.032 0.000 0.209 49 L C 0.696 177.607 176.870 0.068 0.000 1.061 49 L CA 0.386 55.157 54.840 -0.117 0.000 0.834 49 L CB 0.350 42.119 42.059 -0.484 0.000 1.029 49 L HN 0.551 nan 8.230 nan 0.000 0.473 50 I N -0.682 120.058 120.570 0.283 0.000 2.785 50 I HA 0.272 4.423 4.170 -0.032 0.000 0.293 50 I C -1.394 174.936 176.117 0.354 0.000 1.446 50 I CA -0.237 61.255 61.300 0.320 0.000 1.028 50 I CB 2.135 40.358 38.000 0.371 0.000 1.349 50 I HN -0.068 nan 8.210 nan 0.000 0.438 51 S N 2.903 118.784 115.700 0.301 0.000 2.632 51 S HA 0.339 4.789 4.470 -0.032 0.000 0.289 51 S C 0.508 175.185 174.600 0.128 0.000 1.115 51 S CA -0.157 58.179 58.200 0.226 0.000 0.889 51 S CB 1.637 64.967 63.200 0.217 0.000 1.116 51 S HN 0.729 nan 8.310 nan 0.000 0.486 52 S N 0.256 115.980 115.700 0.040 0.000 2.507 52 S HA -0.135 4.316 4.470 -0.032 0.000 0.235 52 S C 1.336 175.949 174.600 0.020 0.000 0.988 52 S CA 0.851 59.046 58.200 -0.008 0.000 0.944 52 S CB -0.644 62.497 63.200 -0.098 0.000 0.762 52 S HN 0.837 nan 8.310 nan 0.000 0.526 53 E N 1.211 121.442 120.200 0.051 0.000 2.358 53 E HA 0.158 4.489 4.350 -0.032 0.000 0.195 53 E C 1.402 178.043 176.600 0.068 0.000 1.010 53 E CA 0.761 57.192 56.400 0.052 0.000 0.856 53 E CB -0.541 29.192 29.700 0.055 0.000 0.795 53 E HN 0.712 nan 8.360 nan 0.000 0.504 54 G N 0.748 109.603 108.800 0.091 0.000 2.198 54 G HA2 -0.248 3.693 3.960 -0.032 0.000 0.156 54 G HA3 -0.248 3.693 3.960 -0.032 0.000 0.156 54 G C -0.417 174.549 174.900 0.110 0.000 1.012 54 G CA -0.090 45.058 45.100 0.080 0.000 0.692 54 G HN 0.332 nan 8.290 nan 0.000 0.492 55 Y N 1.311 121.634 120.300 0.039 0.000 2.359 55 Y HA 0.553 5.084 4.550 -0.032 0.000 0.330 55 Y C -0.044 175.899 175.900 0.071 0.000 1.143 55 Y CA -0.265 57.862 58.100 0.045 0.000 1.318 55 Y CB 1.316 39.797 38.460 0.034 0.000 1.234 55 Y HN 0.172 nan 8.280 nan 0.000 0.522 56 V N 6.129 125.628 119.914 -0.692 0.000 2.686 56 V HA 0.294 4.394 4.120 -0.032 0.000 0.306 56 V C -0.540 175.151 176.094 -0.672 0.000 1.065 56 V CA -0.844 61.207 62.300 -0.415 0.000 0.894 56 V CB 1.804 33.556 31.823 -0.118 0.000 1.004 56 V HN 0.911 nan 8.190 nan 0.000 0.424 57 S N 2.515 117.984 115.700 -0.385 0.000 2.614 57 S HA 0.180 4.631 4.470 -0.032 0.000 0.265 57 S C 1.507 176.063 174.600 -0.074 0.000 1.303 57 S CA 0.206 58.278 58.200 -0.214 0.000 1.000 57 S CB 1.369 64.549 63.200 -0.033 0.000 0.935 57 S HN 1.299 nan 8.310 nan 0.000 0.551 58 S N 1.039 116.722 115.700 -0.028 0.000 2.465 58 S HA -0.101 4.350 4.470 -0.032 0.000 0.241 58 S C 1.360 175.998 174.600 0.063 0.000 1.000 58 S CA 0.579 58.787 58.200 0.014 0.000 0.964 58 S CB -0.418 62.793 63.200 0.019 0.000 0.763 58 S HN 0.681 nan 8.310 nan 0.000 0.512 59 K N 0.272 120.727 120.400 0.092 0.000 2.305 59 K HA 0.176 4.477 4.320 -0.032 0.000 0.199 59 K C 0.962 177.784 176.600 0.370 0.000 1.047 59 K CA 0.769 57.162 56.287 0.176 0.000 0.976 59 K CB -0.274 32.314 32.500 0.146 0.000 0.765 59 K HN 0.685 nan 8.250 nan 0.000 0.474 60 Y N 0.210 120.532 120.300 0.037 0.000 2.467 60 Y HA 0.266 4.797 4.550 -0.031 0.000 0.250 60 Y C 0.629 176.529 175.900 0.000 0.000 1.155 60 Y CA -0.728 57.394 58.100 0.038 0.000 1.249 60 Y CB 0.790 39.291 38.460 0.068 0.000 1.146 60 Y HN -0.169 nan 8.280 nan 0.000 0.524 61 A N 0.770 123.665 122.820 0.125 0.000 2.515 61 A HA 0.363 4.663 4.320 -0.032 0.000 0.263 61 A C 1.447 179.045 177.584 0.024 0.000 1.096 61 A CA 1.134 53.196 52.037 0.042 0.000 0.769 61 A CB -0.901 18.106 19.000 0.013 0.000 1.040 61 A HN 0.779 nan 8.150 nan 0.000 0.505 62 G N 2.594 111.397 108.800 0.005 0.000 2.241 62 G HA2 -0.319 3.622 3.960 -0.032 0.000 0.244 62 G HA3 -0.319 3.622 3.960 -0.032 0.000 0.244 62 G C 0.830 175.714 174.900 -0.027 0.000 0.998 62 G CA 0.630 45.725 45.100 -0.009 0.000 0.621 62 G HN 1.499 nan 8.290 nan 0.000 0.519 63 R N -0.381 120.092 120.500 -0.045 0.000 2.565 63 R HA 0.778 5.098 4.340 -0.032 0.000 0.347 63 R C 0.418 176.604 176.300 -0.190 0.000 1.010 63 R CA 0.653 56.695 56.100 -0.097 0.000 1.126 63 R CB 0.671 30.917 30.300 -0.089 0.000 1.331 63 R HN 1.279 nan 8.270 nan 0.000 0.552 64 A N 0.829 123.551 122.820 -0.164 0.000 2.606 64 A HA 0.564 4.865 4.320 -0.032 0.000 0.293 64 A C -1.757 175.776 177.584 -0.085 0.000 1.082 64 A CA -0.836 51.070 52.037 -0.219 0.000 0.685 64 A CB 1.811 20.548 19.000 -0.439 0.000 1.284 64 A HN 0.300 nan 8.150 nan 0.000 0.408 65 N N 0.187 118.835 118.700 -0.086 0.000 2.396 65 N HA 0.614 5.334 4.740 -0.032 0.000 0.275 65 N C -2.126 173.354 175.510 -0.050 0.000 1.218 65 N CA -0.508 52.512 53.050 -0.050 0.000 0.812 65 N CB 1.805 40.251 38.487 -0.068 0.000 1.592 65 N HN 0.647 nan 8.380 nan 0.000 0.480 66 L N 2.248 123.455 121.223 -0.027 0.000 2.372 66 L HA 0.467 4.788 4.340 -0.032 0.000 0.274 66 L C -0.877 175.944 176.870 -0.083 0.000 0.988 66 L CA -0.287 54.541 54.840 -0.021 0.000 0.833 66 L CB 1.700 43.793 42.059 0.056 0.000 1.236 66 L HN 0.560 nan 8.230 nan 0.000 0.410 67 T N 2.851 117.305 114.554 -0.167 0.000 2.799 67 T HA 0.294 4.625 4.350 -0.032 0.000 0.286 67 T C -0.429 174.017 174.700 -0.423 0.000 0.973 67 T CA -0.327 61.560 62.100 -0.355 0.000 1.035 67 T CB 1.003 69.568 68.868 -0.504 0.000 0.932 67 T HN 0.441 nan 8.240 nan 0.000 0.469 68 N N 1.843 120.287 118.700 -0.425 0.000 2.407 68 N HA 0.421 5.142 4.740 -0.032 0.000 0.277 68 N C -1.479 173.922 175.510 -0.181 0.000 0.995 68 N CA -0.655 52.262 53.050 -0.221 0.000 0.903 68 N CB 0.533 38.983 38.487 -0.061 0.000 1.218 68 N HN 0.547 nan 8.380 nan 0.000 0.487 69 F N 4.760 124.754 119.950 0.073 0.000 2.449 69 F HA 0.338 4.845 4.527 -0.033 0.000 0.344 69 F C -1.490 174.313 175.800 0.006 0.000 1.180 69 F CA -1.910 56.096 58.000 0.010 0.000 1.209 69 F CB 1.708 40.674 39.000 -0.057 0.000 1.440 69 F HN 0.444 nan 8.300 nan 0.000 0.526 70 P HA -0.253 nan 4.420 nan 0.000 0.215 70 P C 1.906 179.257 177.300 0.085 0.000 1.163 70 P CA 2.639 65.852 63.100 0.189 0.000 0.894 70 P CB 0.186 31.984 31.700 0.162 0.000 0.791 71 E N -0.173 120.065 120.200 0.063 0.000 2.086 71 E HA -0.326 4.005 4.350 -0.032 0.000 0.200 71 E C 1.972 178.549 176.600 -0.038 0.000 1.012 71 E CA 2.071 58.476 56.400 0.008 0.000 0.812 71 E CB -1.976 27.716 29.700 -0.013 0.000 0.743 71 E HN 0.220 nan 8.360 nan 0.000 0.453 72 N N -0.470 118.191 118.700 -0.066 0.000 2.446 72 N HA 0.049 4.770 4.740 -0.032 0.000 0.179 72 N C 1.429 176.811 175.510 -0.212 0.000 1.054 72 N CA 1.431 54.411 53.050 -0.116 0.000 0.905 72 N CB 0.340 38.742 38.487 -0.141 0.000 0.973 72 N HN 0.709 nan 8.380 nan 0.000 0.448 73 G N 0.111 108.710 108.800 -0.335 0.000 2.147 73 G HA2 -0.252 3.689 3.960 -0.032 0.000 0.244 73 G HA3 -0.252 3.689 3.960 -0.032 0.000 0.244 73 G C 0.110 174.347 174.900 -1.106 0.000 1.005 73 G CA 0.983 45.526 45.100 -0.927 0.000 0.713 73 G HN 0.682 nan 8.290 nan 0.000 0.515 74 T N -1.724 112.517 114.554 -0.522 0.000 2.916 74 T HA 0.876 5.206 4.350 -0.032 0.000 0.292 74 T C -0.480 174.254 174.700 0.057 0.000 1.055 74 T CA -0.395 61.471 62.100 -0.390 0.000 1.009 74 T CB 2.575 71.049 68.868 -0.657 0.000 1.118 74 T HN 1.567 nan 8.240 nan 0.000 0.497 75 F N -0.315 119.549 119.950 -0.143 0.000 2.608 75 F HA 0.804 5.312 4.527 -0.032 0.000 0.309 75 F C -1.821 173.864 175.800 -0.191 0.000 1.103 75 F CA -1.394 56.521 58.000 -0.142 0.000 0.954 75 F CB 1.316 40.303 39.000 -0.022 0.000 1.267 75 F HN 0.478 nan 8.300 nan 0.000 0.444 76 V N 3.181 123.012 119.914 -0.138 0.000 2.495 76 V HA 0.576 4.677 4.120 -0.032 0.000 0.298 76 V C -0.643 175.348 176.094 -0.172 0.000 1.031 76 V CA -0.928 61.243 62.300 -0.215 0.000 0.871 76 V CB 1.657 33.361 31.823 -0.198 0.000 0.988 76 V HN 0.774 nan 8.190 nan 0.000 0.432 77 V N 4.899 124.649 119.914 -0.272 0.000 2.347 77 V HA 0.431 4.531 4.120 -0.032 0.000 0.280 77 V C -0.145 175.751 176.094 -0.330 0.000 1.021 77 V CA -0.662 61.446 62.300 -0.319 0.000 0.847 77 V CB 1.440 32.870 31.823 -0.655 0.000 0.990 77 V HN 0.861 nan 8.190 nan 0.000 0.444 78 N N 5.890 124.447 118.700 -0.239 0.000 2.419 78 N HA 0.604 5.325 4.740 -0.032 0.000 0.277 78 N C -0.889 174.471 175.510 -0.249 0.000 1.006 78 N CA -0.261 52.661 53.050 -0.212 0.000 0.923 78 N CB 2.559 40.958 38.487 -0.147 0.000 1.140 78 N HN 0.504 nan 8.380 nan 0.000 0.488 79 I N 1.368 121.782 120.570 -0.261 0.000 2.447 79 I HA 0.481 4.631 4.170 -0.032 0.000 0.287 79 I C -0.067 175.928 176.117 -0.204 0.000 1.023 79 I CA -0.762 60.350 61.300 -0.312 0.000 1.083 79 I CB 1.810 39.602 38.000 -0.346 0.000 1.245 79 I HN 0.387 nan 8.210 nan 0.000 0.434 80 A N 4.495 127.204 122.820 -0.185 0.000 2.299 80 A HA 0.646 4.947 4.320 -0.032 0.000 0.332 80 A C 0.030 177.563 177.584 -0.085 0.000 1.131 80 A CA -0.304 51.667 52.037 -0.109 0.000 0.844 80 A CB 1.118 20.066 19.000 -0.086 0.000 1.251 80 A HN 0.727 nan 8.150 nan 0.000 0.486 81 Q N -0.435 119.340 119.800 -0.042 0.000 2.463 81 Q HA -0.145 4.176 4.340 -0.032 0.000 0.299 81 Q C -0.709 175.289 176.000 -0.004 0.000 1.353 81 Q CA 0.513 56.307 55.803 -0.015 0.000 0.828 81 Q CB -1.638 27.090 28.738 -0.017 0.000 1.157 81 Q HN 0.661 nan 8.270 nan 0.000 0.436 82 L N 1.269 122.492 121.223 0.001 0.000 2.628 82 L HA -0.018 4.302 4.340 -0.032 0.000 0.274 82 L C 1.211 178.111 176.870 0.049 0.000 1.209 82 L CA 0.681 55.536 54.840 0.024 0.000 0.930 82 L CB 0.090 42.165 42.059 0.028 0.000 1.183 82 L HN 0.328 nan 8.230 nan 0.000 0.492 83 S N 1.742 117.480 115.700 0.064 0.000 2.638 83 S HA 0.228 4.679 4.470 -0.032 0.000 0.298 83 S C 0.632 175.280 174.600 0.080 0.000 1.111 83 S CA -0.763 57.477 58.200 0.066 0.000 1.027 83 S CB 1.803 65.043 63.200 0.066 0.000 1.064 83 S HN 0.719 nan 8.310 nan 0.000 0.525 84 Q N 0.363 120.203 119.800 0.066 0.000 2.297 84 Q HA -0.202 4.119 4.340 -0.032 0.000 0.208 84 Q C 0.245 176.295 176.000 0.082 0.000 0.981 84 Q CA 1.840 57.684 55.803 0.067 0.000 0.876 84 Q CB -0.560 28.206 28.738 0.046 0.000 0.921 84 Q HN 0.727 nan 8.270 nan 0.000 0.446 85 D N 1.193 121.645 120.400 0.086 0.000 2.350 85 D HA -0.107 4.514 4.640 -0.032 0.000 0.216 85 D C 0.839 177.231 176.300 0.153 0.000 0.968 85 D CA 0.740 54.800 54.000 0.099 0.000 0.894 85 D CB -0.039 40.816 40.800 0.092 0.000 0.909 85 D HN 0.414 nan 8.370 nan 0.000 0.520 86 D N 0.127 120.633 120.400 0.177 0.000 2.333 86 D HA 0.004 4.625 4.640 -0.032 0.000 0.208 86 D C 0.254 176.741 176.300 0.312 0.000 0.984 86 D CA 0.255 54.416 54.000 0.268 0.000 0.873 86 D CB 0.304 41.231 40.800 0.211 0.000 0.935 86 D HN -0.042 nan 8.370 nan 0.000 0.521 87 S N 0.295 116.120 115.700 0.208 0.000 2.537 87 S HA 0.435 4.886 4.470 -0.032 0.000 0.286 87 S C 0.682 175.404 174.600 0.203 0.000 1.299 87 S CA 0.055 58.374 58.200 0.198 0.000 1.067 87 S CB 1.330 64.603 63.200 0.121 0.000 0.864 87 S HN 0.415 nan 8.310 nan 0.000 0.494 88 G N 2.772 111.721 108.800 0.249 0.000 2.333 88 G HA2 0.324 4.264 3.960 -0.032 0.000 0.288 88 G HA3 0.324 4.264 3.960 -0.032 0.000 0.288 88 G C -1.834 173.104 174.900 0.064 0.000 1.286 88 G CA -1.114 44.031 45.100 0.074 0.000 0.865 88 G HN 0.573 nan 8.290 nan 0.000 0.506 89 R N -0.323 120.044 120.500 -0.221 0.000 2.393 89 R HA 0.681 5.002 4.340 -0.032 0.000 0.310 89 R C -1.212 174.791 176.300 -0.495 0.000 0.968 89 R CA -0.420 55.577 56.100 -0.172 0.000 0.867 89 R CB 1.358 31.575 30.300 -0.139 0.000 1.124 89 R HN 0.517 nan 8.270 nan 0.000 0.450 90 Y N 0.499 120.692 120.300 -0.179 0.000 2.698 90 Y HA 0.527 5.058 4.550 -0.032 0.000 0.332 90 Y C -0.288 175.427 175.900 -0.308 0.000 1.119 90 Y CA -1.082 56.752 58.100 -0.443 0.000 1.109 90 Y CB 1.868 39.714 38.460 -1.023 0.000 1.308 90 Y HN 0.216 nan 8.280 nan 0.000 0.499 91 K N 0.820 121.102 120.400 -0.197 0.000 2.523 91 K HA 0.652 4.953 4.320 -0.032 0.000 0.257 91 K C -1.820 174.919 176.600 0.232 0.000 0.932 91 K CA -0.737 55.601 56.287 0.085 0.000 0.812 91 K CB 2.189 34.774 32.500 0.142 0.000 1.326 91 K HN 0.781 nan 8.250 nan 0.000 0.433 92 c N -0.296 118.534 118.600 0.383 0.000 2.417 92 c HA 1.007 5.558 4.570 -0.032 0.000 0.324 92 c C 0.445 174.582 174.090 0.078 0.000 1.240 92 c CA -0.411 56.164 56.329 0.410 0.000 1.632 92 c CB 0.344 43.130 42.510 0.459 0.000 2.241 92 c HN 0.969 nan 8.230 nan 0.000 0.499 93 G N 1.859 110.383 108.800 -0.460 0.000 2.606 93 G HA2 0.667 4.607 3.960 -0.032 0.000 0.300 93 G HA3 0.667 4.607 3.960 -0.032 0.000 0.300 93 G C -1.938 172.573 174.900 -0.649 0.000 1.360 93 G CA -0.930 43.824 45.100 -0.577 0.000 0.783 93 G HN 0.881 nan 8.290 nan 0.000 0.484 94 L N 0.173 121.273 121.223 -0.206 0.000 2.333 94 L HA 0.735 5.056 4.340 -0.032 0.000 0.269 94 L C 1.167 178.125 176.870 0.147 0.000 1.010 94 L CA 0.255 55.033 54.840 -0.103 0.000 0.818 94 L CB 1.635 43.598 42.059 -0.159 0.000 1.306 94 L HN 1.461 nan 8.230 nan 0.000 0.430 95 G N 2.095 110.959 108.800 0.107 0.000 2.523 95 G HA2 -0.228 3.713 3.960 -0.032 0.000 0.271 95 G HA3 -0.228 3.713 3.960 -0.032 0.000 0.271 95 G C -0.580 174.409 174.900 0.148 0.000 1.146 95 G CA -0.451 44.715 45.100 0.110 0.000 0.961 95 G HN 0.406 nan 8.290 nan 0.000 0.549 96 I N 2.600 123.207 120.570 0.062 0.000 2.441 96 I HA 0.310 4.460 4.170 -0.032 0.000 0.295 96 I C 1.426 177.439 176.117 -0.173 0.000 0.994 96 I CA -0.630 60.607 61.300 -0.105 0.000 1.144 96 I CB 1.366 39.309 38.000 -0.096 0.000 1.314 96 I HN 0.613 nan 8.210 nan 0.000 0.445 97 N N 2.910 121.259 118.700 -0.584 0.000 2.242 97 N HA -0.232 4.489 4.740 -0.032 0.000 0.193 97 N C 1.718 177.163 175.510 -0.109 0.000 1.000 97 N CA 1.689 54.424 53.050 -0.525 0.000 0.885 97 N CB -0.121 38.034 38.487 -0.553 0.000 0.988 97 N HN 0.610 nan 8.380 nan 0.000 0.444 98 S N -0.052 115.592 115.700 -0.094 0.000 2.388 98 S HA 0.040 4.491 4.470 -0.032 0.000 0.223 98 S C 1.710 176.318 174.600 0.012 0.000 1.034 98 S CA 0.586 58.765 58.200 -0.035 0.000 0.963 98 S CB -0.202 62.969 63.200 -0.050 0.000 0.827 98 S HN 0.458 nan 8.310 nan 0.000 0.481 99 R N 1.600 122.116 120.500 0.026 0.000 4.219 99 R HA 0.380 4.701 4.340 -0.032 0.000 0.203 99 R C 1.651 178.000 176.300 0.082 0.000 2.173 99 R CA 1.264 57.393 56.100 0.049 0.000 1.776 99 R CB -2.440 27.891 30.300 0.051 0.000 1.150 99 R HN 0.901 nan 8.270 nan 0.000 0.637 100 G N 0.910 109.758 108.800 0.080 0.000 2.952 100 G HA2 -0.383 3.558 3.960 -0.032 0.000 0.346 100 G HA3 -0.383 3.558 3.960 -0.032 0.000 0.346 100 G C 0.897 175.880 174.900 0.139 0.000 1.191 100 G CA 0.508 45.665 45.100 0.095 0.000 0.961 100 G HN 1.142 nan 8.290 nan 0.000 0.588 101 L N 1.621 122.921 121.223 0.128 0.000 5.090 101 L HA -0.043 4.278 4.340 -0.032 0.000 0.471 101 L C 0.976 177.948 176.870 0.171 0.000 1.241 101 L CA 0.872 55.798 54.840 0.142 0.000 0.601 101 L CB -1.253 40.874 42.059 0.112 0.000 1.240 101 L HN 1.095 nan 8.230 nan 0.000 0.641 102 S N 0.834 116.646 115.700 0.188 0.000 2.651 102 S HA 0.773 5.223 4.470 -0.032 0.000 0.279 102 S C -1.011 173.744 174.600 0.259 0.000 1.148 102 S CA -0.963 57.364 58.200 0.211 0.000 0.837 102 S CB 2.648 65.988 63.200 0.234 0.000 1.138 102 S HN 0.170 nan 8.310 nan 0.000 0.478 103 F N 0.951 120.960 119.950 0.099 0.000 2.556 103 F HA 0.510 5.017 4.527 -0.033 0.000 0.314 103 F C -1.378 174.473 175.800 0.085 0.000 1.106 103 F CA -0.624 57.424 58.000 0.080 0.000 0.911 103 F CB 1.772 40.808 39.000 0.061 0.000 1.190 103 F HN 0.624 nan 8.300 nan 0.000 0.448 104 D N 5.106 125.269 120.400 -0.395 0.000 2.280 104 D HA 0.391 5.011 4.640 -0.032 0.000 0.243 104 D C -0.780 175.469 176.300 -0.085 0.000 1.129 104 D CA 0.139 54.029 54.000 -0.183 0.000 0.848 104 D CB 2.087 42.759 40.800 -0.213 0.000 1.107 104 D HN 0.180 nan 8.370 nan 0.000 0.471 105 V N 1.571 121.586 119.914 0.169 0.000 2.448 105 V HA 0.280 4.381 4.120 -0.032 0.000 0.295 105 V C 0.269 176.524 176.094 0.268 0.000 1.025 105 V CA -0.772 61.704 62.300 0.293 0.000 0.859 105 V CB 1.865 34.003 31.823 0.525 0.000 0.988 105 V HN 0.466 nan 8.190 nan 0.000 0.431 106 S N 4.955 120.777 115.700 0.204 0.000 2.429 106 S HA 0.652 5.102 4.470 -0.032 0.000 0.302 106 S C -0.879 173.854 174.600 0.221 0.000 1.115 106 S CA -0.460 57.854 58.200 0.190 0.000 1.095 106 S CB 0.683 63.946 63.200 0.105 0.000 0.987 106 S HN 0.596 nan 8.310 nan 0.000 0.474 107 L N 5.338 126.739 121.223 0.295 0.000 2.296 107 L HA 0.661 4.982 4.340 -0.032 0.000 0.286 107 L C -0.927 176.058 176.870 0.191 0.000 1.023 107 L CA 0.095 55.076 54.840 0.234 0.000 0.812 107 L CB 1.365 43.565 42.059 0.235 0.000 1.223 107 L HN 0.569 nan 8.230 nan 0.000 0.421 108 E N 5.136 125.413 120.200 0.128 0.000 2.182 108 E HA 0.322 4.653 4.350 -0.032 0.000 0.258 108 E C -1.179 175.471 176.600 0.085 0.000 0.879 108 E CA -0.447 56.014 56.400 0.103 0.000 0.754 108 E CB 2.135 31.883 29.700 0.080 0.000 1.162 108 E HN 0.352 nan 8.360 nan 0.000 0.419 109 V N 5.018 124.985 119.914 0.089 0.000 2.320 109 V HA 0.214 4.315 4.120 -0.032 0.000 0.265 109 V C 0.700 176.835 176.094 0.069 0.000 1.048 109 V CA -0.532 61.813 62.300 0.074 0.000 0.865 109 V CB 0.236 32.109 31.823 0.082 0.000 1.043 109 V HN 0.506 nan 8.190 nan 0.000 0.474 110 L N 3.489 124.749 121.223 0.061 0.000 2.467 110 L HA 0.270 4.591 4.340 -0.032 0.000 0.270 110 L C 0.970 177.885 176.870 0.075 0.000 1.205 110 L CA -0.137 54.742 54.840 0.065 0.000 0.828 110 L CB 0.414 42.508 42.059 0.059 0.000 1.101 110 L HN 0.592 nan 8.230 nan 0.000 0.479 111 E N 0.988 121.234 120.200 0.077 0.000 2.413 111 E HA -0.040 4.291 4.350 -0.032 0.000 0.263 111 E C -0.386 176.275 176.600 0.101 0.000 1.015 111 E CA 0.021 56.449 56.400 0.047 0.000 0.916 111 E CB 0.495 30.167 29.700 -0.047 0.000 0.947 111 E HN 0.314 nan 8.360 nan 0.000 0.440 112 H N 2.999 122.056 119.070 -0.023 0.000 2.487 112 H HA 0.199 4.728 4.556 -0.044 0.000 0.333 112 H C -0.540 174.735 175.328 -0.088 0.000 1.114 112 H CA -0.053 56.011 56.048 0.026 0.000 1.310 112 H CB 0.502 30.267 29.762 0.005 0.000 1.462 112 H HN 0.521 nan 8.280 nan 0.000 0.516 113 H N 2.702 121.910 119.070 0.230 0.000 2.595 113 H HA 0.131 4.663 4.556 -0.039 0.000 0.346 113 H C 0.498 175.868 175.328 0.069 0.000 1.181 113 H CA -0.771 55.319 56.048 0.070 0.000 1.242 113 H CB 1.441 31.151 29.762 -0.087 0.000 1.652 113 H HN 0.756 nan 8.280 nan 0.000 0.548 114 H N 0.819 119.988 119.070 0.165 0.000 2.836 114 H HA -0.020 4.499 4.556 -0.062 0.000 0.368 114 H C -0.006 175.430 175.328 0.180 0.000 1.164 114 H CA -0.147 55.936 56.048 0.058 0.000 1.425 114 H CB 1.018 30.818 29.762 0.064 0.000 1.414 114 H HN 0.644 nan 8.280 nan 0.000 0.614 115 H N 0.447 119.714 119.070 0.328 0.000 2.535 115 H HA -0.021 4.515 4.556 -0.032 0.000 0.273 115 H C 0.800 176.301 175.328 0.288 0.000 0.983 115 H CA 0.454 56.642 56.048 0.234 0.000 1.238 115 H CB -0.628 29.230 29.762 0.160 0.000 1.412 115 H HN 0.753 nan 8.280 nan 0.000 0.562 116 H N 0.000 119.376 119.070 0.510 0.000 2.539 116 H HA 0.000 4.585 4.556 0.049 0.000 0.296 116 H CA 0.000 56.234 56.048 0.311 0.000 1.023 116 H CB 0.000 29.881 29.762 0.198 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496