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 3c0d_1_B DATA FIRST_RESID 4 DATA SEQUENCE LTKVKLCQLD DLXPFIGATV LIEGERVALF YIPDSGVYAV QDWDPIGKAY DATA SEQUENCE VXSRGIVGDI NGEXCVASPL YKQHFSLKSG QCLEDEAHCL KTWRVTVDDN DATA SEQUENCE QVCYLAK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.848 176.870 -0.036 0.000 1.165 4 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 4 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 5 T N 1.966 116.486 114.554 -0.057 0.000 2.795 5 T HA 0.314 4.664 4.350 -0.001 0.000 0.282 5 T C -0.285 174.319 174.700 -0.161 0.000 0.980 5 T CA -0.190 61.854 62.100 -0.094 0.000 1.012 5 T CB 2.374 71.185 68.868 -0.095 0.000 0.936 5 T HN -0.036 nan 8.240 nan 0.000 0.457 6 K N 2.952 123.264 120.400 -0.147 0.000 2.263 6 K HA 0.548 4.867 4.320 -0.001 0.000 0.272 6 K C -1.167 175.303 176.600 -0.216 0.000 1.033 6 K CA -0.509 55.674 56.287 -0.173 0.000 0.884 6 K CB 0.580 33.021 32.500 -0.097 0.000 1.107 6 K HN 0.349 nan 8.250 nan 0.000 0.460 7 V N 4.636 124.335 119.914 -0.360 0.000 2.495 7 V HA 0.259 4.379 4.120 -0.001 0.000 0.298 7 V C -0.326 175.724 176.094 -0.074 0.000 1.031 7 V CA -1.134 61.002 62.300 -0.273 0.000 0.871 7 V CB 1.577 33.123 31.823 -0.461 0.000 0.988 7 V HN 0.712 nan 8.190 nan 0.000 0.432 8 K N 3.080 123.472 120.400 -0.013 0.000 2.419 8 K HA 0.089 4.408 4.320 -0.001 0.000 0.282 8 K C 0.323 176.965 176.600 0.070 0.000 1.056 8 K CA -0.068 56.229 56.287 0.018 0.000 1.035 8 K CB 0.621 33.119 32.500 -0.004 0.000 0.921 8 K HN 0.465 nan 8.250 nan 0.000 0.472 9 L N 3.759 125.021 121.223 0.066 0.000 2.347 9 L HA 0.127 4.466 4.340 -0.001 0.000 0.196 9 L C 0.334 177.190 176.870 -0.025 0.000 1.072 9 L CA 1.011 55.876 54.840 0.041 0.000 0.817 9 L CB 0.534 42.621 42.059 0.048 0.000 1.029 9 L HN 0.976 nan 8.230 nan 0.000 0.478 10 C N -3.412 115.866 119.300 -0.036 0.000 3.165 10 C HA 0.405 4.864 4.460 -0.001 0.000 0.345 10 C C -1.297 173.652 174.990 -0.068 0.000 1.367 10 C CA -1.201 57.783 59.018 -0.057 0.000 1.205 10 C CB 0.513 28.208 27.740 -0.075 0.000 1.447 10 C HN 0.206 nan 8.230 nan 0.000 0.451 11 Q N 1.012 120.768 119.800 -0.073 0.000 2.267 11 Q HA 0.293 4.633 4.340 -0.001 0.000 0.255 11 Q C 0.869 176.796 176.000 -0.121 0.000 0.923 11 Q CA -0.333 55.419 55.803 -0.085 0.000 0.925 11 Q CB 1.579 30.276 28.738 -0.068 0.000 1.195 11 Q HN 0.857 nan 8.270 nan 0.000 0.417 12 L N 3.437 124.563 121.223 -0.161 0.000 2.137 12 L HA -0.246 4.093 4.340 -0.001 0.000 0.213 12 L C 0.938 177.664 176.870 -0.240 0.000 1.085 12 L CA 2.263 56.942 54.840 -0.267 0.000 0.760 12 L CB -0.229 41.632 42.059 -0.330 0.000 0.893 12 L HN 0.654 nan 8.230 nan 0.000 0.434 13 D N -2.807 117.508 120.400 -0.141 0.000 2.324 13 D HA -0.071 4.569 4.640 -0.001 0.000 0.235 13 D C 0.999 177.263 176.300 -0.061 0.000 1.095 13 D CA 0.292 54.241 54.000 -0.084 0.000 0.871 13 D CB -0.387 40.381 40.800 -0.054 0.000 0.906 13 D HN 0.341 nan 8.370 nan 0.000 0.522 14 D N -0.178 120.175 120.400 -0.078 0.000 2.367 14 D HA 0.154 4.793 4.640 -0.001 0.000 0.207 14 D C 0.801 177.068 176.300 -0.056 0.000 1.034 14 D CA 0.117 54.080 54.000 -0.062 0.000 0.861 14 D CB 0.969 41.725 40.800 -0.072 0.000 0.943 14 D HN 0.297 nan 8.370 nan 0.000 0.515 18 F N -1.204 118.790 119.950 0.074 0.000 2.825 18 F HA -0.241 4.285 4.527 -0.001 0.000 0.358 18 F C 0.385 176.346 175.800 0.268 0.000 0.639 18 F CA 0.525 58.616 58.000 0.152 0.000 1.153 18 F CB -1.952 37.087 39.000 0.065 0.000 1.610 18 F HN 0.244 nan 8.300 nan 0.000 0.305 19 I N -0.125 120.655 120.570 0.350 0.000 2.441 19 I HA 0.569 4.738 4.170 -0.001 0.000 0.295 19 I C 1.082 177.235 176.117 0.061 0.000 0.994 19 I CA -0.558 60.903 61.300 0.267 0.000 1.144 19 I CB 1.498 39.587 38.000 0.148 0.000 1.314 19 I HN 0.079 nan 8.210 nan 0.000 0.445 20 G N 4.052 112.766 108.800 -0.144 0.000 2.483 20 G HA2 0.545 4.504 3.960 -0.001 0.000 0.248 20 G HA3 0.545 4.504 3.960 -0.001 0.000 0.248 20 G C -0.611 174.036 174.900 -0.422 0.000 1.248 20 G CA -0.213 44.360 45.100 -0.879 0.000 0.838 20 G HN 0.774 nan 8.290 nan 0.000 0.566 21 A N 1.668 124.224 122.820 -0.440 0.000 2.374 21 A HA 0.774 5.094 4.320 -0.001 0.000 0.305 21 A C 0.241 177.683 177.584 -0.236 0.000 1.053 21 A CA -0.480 51.412 52.037 -0.242 0.000 0.726 21 A CB 1.303 20.197 19.000 -0.176 0.000 1.229 21 A HN 1.220 nan 8.150 nan 0.000 0.431 22 T N -0.016 114.431 114.554 -0.179 0.000 2.845 22 T HA 0.666 5.015 4.350 -0.001 0.000 0.288 22 T C 0.217 174.811 174.700 -0.177 0.000 0.980 22 T CA -0.059 61.938 62.100 -0.171 0.000 1.071 22 T CB 0.765 69.547 68.868 -0.143 0.000 0.941 22 T HN 1.732 nan 8.240 nan 0.000 0.487 23 V N 0.169 119.956 119.914 -0.211 0.000 3.160 23 V HA 0.824 4.944 4.120 -0.001 0.000 0.310 23 V C -1.385 174.538 176.094 -0.285 0.000 1.181 23 V CA -1.437 60.726 62.300 -0.228 0.000 1.047 23 V CB 1.736 33.419 31.823 -0.233 0.000 1.068 23 V HN 0.733 nan 8.190 nan 0.000 0.441 24 L N 1.980 123.038 121.223 -0.275 0.000 2.313 24 L HA 0.661 5.001 4.340 -0.001 0.000 0.283 24 L C -0.486 176.161 176.870 -0.372 0.000 1.013 24 L CA -0.390 54.276 54.840 -0.291 0.000 0.816 24 L CB 1.215 43.152 42.059 -0.202 0.000 1.236 24 L HN 0.616 nan 8.230 nan 0.000 0.419 25 I N 4.182 124.459 120.570 -0.489 0.000 2.448 25 I HA 0.256 4.426 4.170 -0.001 0.000 0.281 25 I C -0.134 175.783 176.117 -0.334 0.000 1.027 25 I CA -0.556 60.361 61.300 -0.639 0.000 1.111 25 I CB 1.112 38.440 38.000 -1.120 0.000 1.236 25 I HN 0.545 nan 8.210 nan 0.000 0.452 26 E N 4.835 124.926 120.200 -0.182 0.000 2.297 26 E HA -0.252 4.097 4.350 -0.001 0.000 0.228 26 E C 1.095 177.678 176.600 -0.029 0.000 1.213 26 E CA 1.112 57.490 56.400 -0.036 0.000 0.712 26 E CB -1.033 28.701 29.700 0.057 0.000 1.202 26 E HN 1.190 nan 8.360 nan 0.000 0.376 27 G N -0.384 108.374 108.800 -0.070 0.000 2.234 27 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 27 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 27 G C 0.138 175.004 174.900 -0.057 0.000 0.987 27 G CA 0.679 45.746 45.100 -0.055 0.000 0.625 27 G HN 0.384 nan 8.290 nan 0.000 0.532 28 E N 0.274 120.438 120.200 -0.061 0.000 2.231 28 E HA 0.500 4.850 4.350 -0.001 0.000 0.277 28 E C 0.193 176.693 176.600 -0.167 0.000 0.999 28 E CA -0.842 55.544 56.400 -0.023 0.000 0.827 28 E CB 1.270 31.073 29.700 0.171 0.000 1.101 28 E HN 0.227 nan 8.360 nan 0.000 0.393 29 R N 1.924 122.377 120.500 -0.079 0.000 2.248 29 R HA 0.221 4.560 4.340 -0.001 0.000 0.328 29 R C -0.787 175.432 176.300 -0.135 0.000 1.067 29 R CA -0.184 55.835 56.100 -0.135 0.000 0.924 29 R CB 0.475 30.709 30.300 -0.110 0.000 1.013 29 R HN 0.242 nan 8.270 nan 0.000 0.454 30 V N 2.306 122.038 119.914 -0.303 0.000 2.769 30 V HA 0.649 4.769 4.120 -0.001 0.000 0.312 30 V C -0.223 175.776 176.094 -0.159 0.000 1.058 30 V CA -1.037 61.074 62.300 -0.315 0.000 0.952 30 V CB 1.920 33.353 31.823 -0.650 0.000 1.019 30 V HN 0.821 nan 8.190 nan 0.000 0.445 31 A N 4.372 127.164 122.820 -0.046 0.000 2.291 31 A HA 0.805 5.124 4.320 -0.001 0.000 0.311 31 A C -0.840 176.690 177.584 -0.090 0.000 1.224 31 A CA -0.455 51.528 52.037 -0.090 0.000 0.821 31 A CB 0.404 19.440 19.000 0.059 0.000 1.172 31 A HN 0.774 nan 8.150 nan 0.000 0.494 32 L N 2.204 123.288 121.223 -0.232 0.000 2.289 32 L HA 0.553 4.893 4.340 -0.001 0.000 0.285 32 L C -1.137 175.587 176.870 -0.243 0.000 1.049 32 L CA -0.205 54.569 54.840 -0.111 0.000 0.804 32 L CB 1.069 43.066 42.059 -0.103 0.000 1.195 32 L HN 0.661 nan 8.230 nan 0.000 0.428 33 F N 2.312 122.349 119.950 0.145 0.000 2.499 33 F HA 0.268 4.794 4.527 -0.001 0.000 0.333 33 F C -0.295 175.631 175.800 0.210 0.000 1.138 33 F CA -0.664 57.443 58.000 0.179 0.000 0.945 33 F CB 1.422 40.553 39.000 0.217 0.000 1.181 33 F HN 0.284 nan 8.300 nan 0.000 0.435 34 Y N 5.742 126.129 120.300 0.145 0.000 2.383 34 Y HA 0.496 5.046 4.550 -0.001 0.000 0.344 34 Y C -0.945 174.910 175.900 -0.074 0.000 0.986 34 Y CA -1.708 56.396 58.100 0.007 0.000 1.175 34 Y CB 0.328 38.748 38.460 -0.068 0.000 1.152 34 Y HN 0.305 nan 8.280 nan 0.000 0.511 35 I N 10.900 131.442 120.570 -0.047 0.000 2.337 35 I HA 0.224 4.393 4.170 -0.001 0.000 0.285 35 I C -1.636 174.249 176.117 -0.386 0.000 1.041 35 I CA -2.752 58.393 61.300 -0.257 0.000 1.199 35 I CB 1.029 39.133 38.000 0.173 0.000 1.370 35 I HN 0.483 nan 8.210 nan 0.000 0.470 36 P HA -0.221 nan 4.420 nan 0.000 0.221 36 P C 0.278 177.517 177.300 -0.103 0.000 1.160 36 P CA 1.757 64.545 63.100 -0.520 0.000 0.933 36 P CB 0.244 31.667 31.700 -0.463 0.000 0.793 37 D N -1.923 118.459 120.400 -0.030 0.000 2.889 37 D HA 0.145 4.785 4.640 -0.001 0.000 0.243 37 D C 0.856 177.204 176.300 0.080 0.000 1.270 37 D CA 0.408 54.434 54.000 0.043 0.000 0.838 37 D CB 0.150 40.985 40.800 0.058 0.000 1.040 37 D HN 0.127 nan 8.370 nan 0.000 0.480 38 S N -1.111 114.645 115.700 0.093 0.000 2.227 38 S HA 0.337 4.807 4.470 -0.001 0.000 0.267 38 S C 0.607 175.263 174.600 0.094 0.000 0.987 38 S CA 0.577 58.863 58.200 0.144 0.000 1.448 38 S CB 0.389 63.738 63.200 0.249 0.000 1.118 38 S HN 0.513 nan 8.310 nan 0.000 0.555 39 G N 0.499 109.340 108.800 0.068 0.000 2.342 39 G HA2 0.140 4.099 3.960 -0.001 0.000 0.220 39 G HA3 0.140 4.099 3.960 -0.001 0.000 0.220 39 G C -1.009 173.859 174.900 -0.053 0.000 1.243 39 G CA -0.127 44.953 45.100 -0.033 0.000 1.083 39 G HN 1.354 nan 8.290 nan 0.000 0.500 40 V N 0.064 119.827 119.914 -0.252 0.000 2.638 40 V HA 0.826 4.945 4.120 -0.001 0.000 0.306 40 V C -1.239 174.634 176.094 -0.369 0.000 1.052 40 V CA -1.008 61.205 62.300 -0.145 0.000 0.885 40 V CB 1.362 33.165 31.823 -0.034 0.000 0.999 40 V HN 1.040 nan 8.190 nan 0.000 0.424 41 Y N 4.124 124.555 120.300 0.218 0.000 2.446 41 Y HA 0.825 5.375 4.550 -0.001 0.000 0.338 41 Y C 0.490 176.543 175.900 0.256 0.000 1.055 41 Y CA -0.283 57.952 58.100 0.224 0.000 1.101 41 Y CB 2.240 40.830 38.460 0.218 0.000 1.221 41 Y HN 0.861 nan 8.280 nan 0.000 0.460 42 A N 2.607 125.671 122.820 0.408 0.000 2.310 42 A HA 0.747 5.067 4.320 -0.001 0.000 0.304 42 A C -0.988 176.885 177.584 0.481 0.000 1.231 42 A CA -0.612 51.645 52.037 0.368 0.000 0.799 42 A CB -0.007 19.179 19.000 0.310 0.000 1.162 42 A HN 0.636 nan 8.150 nan 0.000 0.486 43 V N 0.919 121.093 119.914 0.434 0.000 3.019 43 V HA 0.725 4.844 4.120 -0.001 0.000 0.317 43 V C -0.016 176.343 176.094 0.441 0.000 1.094 43 V CA -1.047 61.501 62.300 0.412 0.000 1.000 43 V CB 1.323 33.316 31.823 0.284 0.000 1.060 43 V HN 1.040 nan 8.190 nan 0.000 0.443 44 Q N 0.054 120.134 119.800 0.467 0.000 2.394 44 Q HA 0.213 4.552 4.340 -0.001 0.000 0.248 44 Q C -0.010 176.146 176.000 0.260 0.000 0.992 44 Q CA 0.277 56.345 55.803 0.443 0.000 0.888 44 Q CB 0.861 29.858 28.738 0.431 0.000 1.257 44 Q HN 0.819 nan 8.270 nan 0.000 0.462 45 D N 1.238 121.797 120.400 0.264 0.000 2.346 45 D HA -0.020 4.619 4.640 -0.001 0.000 0.206 45 D C -0.673 175.826 176.300 0.332 0.000 1.001 45 D CA -0.179 53.971 54.000 0.250 0.000 0.871 45 D CB 0.268 41.193 40.800 0.208 0.000 0.943 45 D HN 0.600 nan 8.370 nan 0.000 0.518 46 W N 2.208 123.607 121.300 0.165 0.000 2.356 46 W HA 0.182 4.841 4.660 -0.001 0.000 0.311 46 W C -0.356 176.114 176.519 -0.083 0.000 1.328 46 W CA -0.557 56.772 57.345 -0.028 0.000 1.251 46 W CB 0.498 29.901 29.460 -0.096 0.000 1.280 46 W HN -0.069 nan 8.180 nan 0.000 0.524 47 D N 9.179 129.226 120.400 -0.589 0.000 2.338 47 D HA 0.013 4.652 4.640 -0.001 0.000 0.255 47 D C -1.175 174.717 176.300 -0.681 0.000 1.237 47 D CA -1.797 51.879 54.000 -0.539 0.000 0.883 47 D CB 1.500 42.040 40.800 -0.434 0.000 1.087 47 D HN 0.235 nan 8.370 nan 0.000 0.485 48 P HA -0.062 nan 4.420 nan 0.000 0.230 48 P C 1.253 178.395 177.300 -0.264 0.000 1.158 48 P CA 0.700 63.723 63.100 -0.128 0.000 0.769 48 P CB 0.496 32.268 31.700 0.119 0.000 0.807 49 I N -1.259 119.117 120.570 -0.324 0.000 3.194 49 I HA 0.144 4.313 4.170 -0.001 0.000 0.271 49 I C 2.532 178.573 176.117 -0.126 0.000 1.150 49 I CA 0.870 61.992 61.300 -0.297 0.000 1.440 49 I CB -0.842 37.000 38.000 -0.263 0.000 1.276 49 I HN -0.125 nan 8.210 nan 0.000 0.457 50 G N 0.513 109.269 108.800 -0.074 0.000 2.572 50 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.216 50 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.216 50 G C 0.493 175.272 174.900 -0.202 0.000 1.133 50 G CA 0.047 45.172 45.100 0.043 0.000 0.791 50 G HN 0.206 nan 8.290 nan 0.000 0.538 51 K N -0.868 119.217 120.400 -0.525 0.000 3.585 51 K HA -0.073 4.246 4.320 -0.001 0.000 0.275 51 K C -0.079 175.891 176.600 -1.051 0.000 1.026 51 K CA 0.890 56.656 56.287 -0.868 0.000 0.800 51 K CB -2.392 29.995 32.500 -0.189 0.000 1.401 51 K HN 1.134 nan 8.250 nan 0.000 0.453 52 A N 0.426 122.420 122.820 -1.376 0.000 2.586 52 A HA 0.615 4.935 4.320 -0.001 0.000 0.291 52 A C -1.549 175.729 177.584 -0.509 0.000 1.062 52 A CA -0.960 50.674 52.037 -0.672 0.000 0.666 52 A CB 0.721 19.563 19.000 -0.262 0.000 1.281 52 A HN 0.173 nan 8.150 nan 0.000 0.421 53 Y N 0.634 120.976 120.300 0.069 0.000 2.627 53 Y HA 0.499 5.049 4.550 -0.001 0.000 0.347 53 Y C 0.529 176.435 175.900 0.009 0.000 1.099 53 Y CA 0.234 58.409 58.100 0.125 0.000 1.408 53 Y CB 0.717 39.286 38.460 0.181 0.000 1.247 53 Y HN 0.571 nan 8.280 nan 0.000 0.506 57 R N 1.941 122.507 120.500 0.111 0.000 2.312 57 R HA 0.368 4.708 4.340 -0.001 0.000 0.205 57 R C 1.165 177.540 176.300 0.126 0.000 0.904 57 R CA 0.614 56.770 56.100 0.094 0.000 1.052 57 R CB -0.118 30.209 30.300 0.045 0.000 1.014 57 R HN 0.477 nan 8.270 nan 0.000 0.503 58 G N 1.374 110.278 108.800 0.172 0.000 2.442 58 G HA2 0.261 4.220 3.960 -0.001 0.000 0.249 58 G HA3 0.261 4.220 3.960 -0.001 0.000 0.249 58 G C 0.129 175.113 174.900 0.141 0.000 1.263 58 G CA -0.500 44.673 45.100 0.121 0.000 0.846 58 G HN 0.068 nan 8.290 nan 0.000 0.555 59 I N 1.599 122.214 120.570 0.075 0.000 2.533 59 I HA 0.086 4.255 4.170 -0.001 0.000 0.284 59 I C 0.857 176.996 176.117 0.036 0.000 1.109 59 I CA -0.237 61.104 61.300 0.069 0.000 1.412 59 I CB 1.032 39.055 38.000 0.039 0.000 1.396 59 I HN 0.299 nan 8.210 nan 0.000 0.543 60 V N 3.610 123.542 119.914 0.029 0.000 2.716 60 V HA 1.024 5.143 4.120 -0.001 0.000 0.304 60 V C 0.225 176.302 176.094 -0.029 0.000 1.053 60 V CA -0.231 62.052 62.300 -0.028 0.000 0.984 60 V CB 1.274 33.061 31.823 -0.059 0.000 1.021 60 V HN 0.913 nan 8.190 nan 0.000 0.467 61 G N 1.191 109.972 108.800 -0.032 0.000 2.576 61 G HA2 0.368 4.327 3.960 -0.001 0.000 0.290 61 G HA3 0.368 4.327 3.960 -0.001 0.000 0.290 61 G C -1.947 172.915 174.900 -0.063 0.000 1.442 61 G CA -0.589 44.473 45.100 -0.063 0.000 0.792 61 G HN 0.880 nan 8.290 nan 0.000 0.491 62 D N -0.061 120.291 120.400 -0.081 0.000 2.255 62 D HA 0.489 5.129 4.640 -0.001 0.000 0.249 62 D C -0.499 175.740 176.300 -0.102 0.000 1.078 62 D CA -0.109 53.845 54.000 -0.077 0.000 0.896 62 D CB 1.165 41.925 40.800 -0.066 0.000 1.194 62 D HN 0.085 nan 8.370 nan 0.000 0.429 63 I N 3.312 123.816 120.570 -0.111 0.000 2.529 63 I HA 0.096 4.266 4.170 -0.001 0.000 0.284 63 I C -0.195 175.860 176.117 -0.104 0.000 1.088 63 I CA -0.546 60.667 61.300 -0.145 0.000 1.062 63 I CB 1.103 38.961 38.000 -0.237 0.000 1.218 63 I HN 0.471 nan 8.210 nan 0.000 0.442 64 N N 5.023 123.672 118.700 -0.086 0.000 2.738 64 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 64 N C 1.241 176.721 175.510 -0.050 0.000 1.047 64 N CA 1.365 54.377 53.050 -0.063 0.000 0.707 64 N CB -0.829 37.620 38.487 -0.063 0.000 0.937 64 N HN 1.156 nan 8.380 nan 0.000 0.545 65 G N -1.081 107.691 108.800 -0.046 0.000 2.377 65 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.250 65 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.250 65 G C 0.133 175.013 174.900 -0.033 0.000 1.039 65 G CA 1.127 46.207 45.100 -0.033 0.000 0.625 65 G HN 0.711 nan 8.290 nan 0.000 0.526 69 V N 1.064 120.964 119.914 -0.024 0.000 2.628 69 V HA 0.885 5.004 4.120 -0.001 0.000 0.306 69 V C 0.238 176.397 176.094 0.109 0.000 1.045 69 V CA 0.536 62.796 62.300 -0.067 0.000 0.905 69 V CB 1.632 33.268 31.823 -0.311 0.000 0.997 69 V HN 2.105 nan 8.190 nan 0.000 0.436 70 A N 4.275 127.118 122.820 0.039 0.000 2.317 70 A HA 0.730 5.049 4.320 -0.001 0.000 0.327 70 A C 0.114 177.701 177.584 0.004 0.000 1.178 70 A CA -0.138 51.858 52.037 -0.068 0.000 0.817 70 A CB 1.341 20.155 19.000 -0.311 0.000 1.189 70 A HN 1.302 nan 8.150 nan 0.000 0.489 71 S N 2.937 118.675 115.700 0.064 0.000 2.549 71 S HA 0.288 4.757 4.470 -0.001 0.000 0.283 71 S C -1.367 173.209 174.600 -0.040 0.000 1.320 71 S CA -0.811 57.408 58.200 0.031 0.000 1.058 71 S CB 0.479 63.728 63.200 0.082 0.000 0.882 71 S HN 0.538 nan 8.310 nan 0.000 0.498 72 P HA 0.109 nan 4.420 nan 0.000 0.253 72 P C 0.801 178.012 177.300 -0.148 0.000 1.260 72 P CA 0.222 63.277 63.100 -0.075 0.000 0.800 72 P CB 0.126 31.800 31.700 -0.044 0.000 1.162 73 L N -1.477 119.624 121.223 -0.203 0.000 2.228 73 L HA 0.089 4.429 4.340 -0.001 0.000 0.196 73 L C 1.646 178.154 176.870 -0.603 0.000 1.162 73 L CA 0.976 55.558 54.840 -0.429 0.000 0.801 73 L CB -0.616 41.175 42.059 -0.446 0.000 0.983 73 L HN -0.160 nan 8.230 nan 0.000 0.471 74 Y N -0.193 120.072 120.300 -0.059 0.000 2.555 74 Y HA 0.168 4.718 4.550 -0.001 0.000 0.259 74 Y C 0.453 176.311 175.900 -0.069 0.000 1.179 74 Y CA -0.801 57.264 58.100 -0.058 0.000 1.230 74 Y CB 0.252 38.676 38.460 -0.060 0.000 1.146 74 Y HN 0.073 nan 8.280 nan 0.000 0.526 75 K N -1.754 118.634 120.400 -0.020 0.000 3.529 75 K HA -0.257 4.063 4.320 -0.001 0.000 0.313 75 K C -0.158 176.319 176.600 -0.205 0.000 1.316 75 K CA 0.603 56.828 56.287 -0.103 0.000 0.988 75 K CB -1.709 30.740 32.500 -0.085 0.000 1.252 75 K HN 0.454 nan 8.250 nan 0.000 0.438 76 Q N 0.965 120.700 119.800 -0.109 0.000 2.469 76 Q HA 0.086 4.425 4.340 -0.001 0.000 0.279 76 Q C 0.451 176.235 176.000 -0.360 0.000 1.097 76 Q CA 0.843 56.510 55.803 -0.228 0.000 0.951 76 Q CB 0.294 28.866 28.738 -0.278 0.000 1.297 76 Q HN 0.164 nan 8.270 nan 0.000 0.465 77 H N 1.010 119.905 119.070 -0.291 0.000 2.472 77 H HA 0.433 4.988 4.556 -0.001 0.000 0.338 77 H C -0.860 174.254 175.328 -0.358 0.000 1.133 77 H CA -0.309 55.634 56.048 -0.174 0.000 1.216 77 H CB 0.736 30.432 29.762 -0.110 0.000 1.497 77 H HN 0.417 nan 8.280 nan 0.000 0.500 78 F N 0.201 120.196 119.950 0.075 0.000 2.547 78 F HA 0.133 4.660 4.527 -0.001 0.000 0.316 78 F C 0.699 176.500 175.800 0.001 0.000 1.121 78 F CA -0.756 57.267 58.000 0.037 0.000 0.911 78 F CB 1.848 40.864 39.000 0.028 0.000 1.179 78 F HN 0.328 nan 8.300 nan 0.000 0.443 79 S N 2.971 118.761 115.700 0.150 0.000 2.549 79 S HA 0.229 4.698 4.470 -0.001 0.000 0.283 79 S C 1.040 175.651 174.600 0.018 0.000 1.320 79 S CA -0.451 57.772 58.200 0.039 0.000 1.058 79 S CB 0.443 63.647 63.200 0.007 0.000 0.882 79 S HN 0.720 nan 8.310 nan 0.000 0.498 80 L N 3.986 125.151 121.223 -0.095 0.000 2.240 80 L HA 0.045 4.385 4.340 -0.001 0.000 0.211 80 L C 2.502 179.248 176.870 -0.207 0.000 1.106 80 L CA 0.879 55.633 54.840 -0.143 0.000 0.793 80 L CB -0.344 41.551 42.059 -0.273 0.000 0.927 80 L HN 0.723 nan 8.230 nan 0.000 0.446 81 K N 0.316 120.559 120.400 -0.262 0.000 2.005 81 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 81 K C 2.349 178.944 176.600 -0.008 0.000 1.044 81 K CA 1.663 57.843 56.287 -0.178 0.000 0.942 81 K CB 0.064 32.468 32.500 -0.160 0.000 0.727 81 K HN 0.240 nan 8.250 nan 0.000 0.439 82 S N -1.576 114.126 115.700 0.002 0.000 2.439 82 S HA 0.155 4.625 4.470 -0.001 0.000 0.224 82 S C 1.502 176.141 174.600 0.066 0.000 1.029 82 S CA 0.625 58.847 58.200 0.037 0.000 0.946 82 S CB 0.423 63.640 63.200 0.029 0.000 0.797 82 S HN 0.586 nan 8.310 nan 0.000 0.504 83 G N 0.458 109.313 108.800 0.091 0.000 2.175 83 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 83 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 83 G C -0.053 174.978 174.900 0.219 0.000 0.982 83 G CA 0.244 45.432 45.100 0.147 0.000 0.641 83 G HN 0.780 nan 8.290 nan 0.000 0.527 84 Q N 0.684 120.576 119.800 0.153 0.000 2.352 84 Q HA 0.545 4.885 4.340 -0.001 0.000 0.260 84 Q C 0.845 176.918 176.000 0.121 0.000 0.976 84 Q CA -0.004 55.880 55.803 0.136 0.000 0.881 84 Q CB 0.706 29.481 28.738 0.062 0.000 1.235 84 Q HN 0.716 nan 8.270 nan 0.000 0.419 85 C N 4.137 123.464 119.300 0.044 0.000 2.520 85 C HA 0.400 4.859 4.460 -0.001 0.000 0.376 85 C C 0.898 175.781 174.990 -0.179 0.000 1.268 85 C CA -0.523 58.319 59.018 -0.293 0.000 2.414 85 C CB -0.429 27.048 27.740 -0.439 0.000 2.521 85 C HN 0.993 nan 8.230 nan 0.000 0.618 86 L N 2.097 123.191 121.223 -0.215 0.000 2.500 86 L HA 0.237 4.576 4.340 -0.001 0.000 0.219 86 L C 2.478 179.293 176.870 -0.091 0.000 1.057 86 L CA 0.871 55.646 54.840 -0.108 0.000 0.854 86 L CB -0.762 41.252 42.059 -0.075 0.000 1.078 86 L HN 0.805 nan 8.230 nan 0.000 0.480 87 E N -0.024 120.106 120.200 -0.118 0.000 2.158 87 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 87 E C -0.201 176.366 176.600 -0.056 0.000 0.982 87 E CA 0.698 57.055 56.400 -0.072 0.000 0.823 87 E CB 0.425 30.082 29.700 -0.071 0.000 0.766 87 E HN 0.231 nan 8.360 nan 0.000 0.468 88 D N 0.104 120.466 120.400 -0.064 0.000 2.686 88 D HA 0.023 4.662 4.640 -0.001 0.000 0.249 88 D C 0.625 176.922 176.300 -0.004 0.000 1.260 88 D CA -0.174 53.824 54.000 -0.003 0.000 0.910 88 D CB 1.271 42.129 40.800 0.096 0.000 1.323 88 D HN 0.119 nan 8.370 nan 0.000 0.561 89 E N 2.502 122.694 120.200 -0.014 0.000 2.274 89 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 89 E C 1.446 178.041 176.600 -0.008 0.000 0.996 89 E CA 0.571 56.965 56.400 -0.011 0.000 0.840 89 E CB 0.095 29.785 29.700 -0.017 0.000 0.772 89 E HN 0.318 nan 8.360 nan 0.000 0.491 90 A N 2.298 125.092 122.820 -0.044 0.000 1.883 90 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 90 A C 1.156 178.678 177.584 -0.104 0.000 1.186 90 A CA 0.996 52.965 52.037 -0.113 0.000 0.624 90 A CB -0.746 18.123 19.000 -0.220 0.000 0.822 90 A HN 0.293 nan 8.150 nan 0.000 0.444 91 H N -1.513 117.591 119.070 0.055 0.000 2.652 91 H HA 0.406 4.961 4.556 -0.001 0.000 0.349 91 H C -0.497 174.932 175.328 0.169 0.000 1.099 91 H CA 0.231 56.353 56.048 0.122 0.000 1.417 91 H CB 0.923 30.783 29.762 0.164 0.000 1.457 91 H HN 0.429 nan 8.280 nan 0.000 0.568 92 C N 4.579 124.083 119.300 0.340 0.000 3.170 92 C HA 0.436 4.895 4.460 -0.001 0.000 0.319 92 C C -1.021 174.115 174.990 0.243 0.000 1.260 92 C CA -0.776 58.416 59.018 0.291 0.000 1.374 92 C CB 0.506 28.343 27.740 0.163 0.000 1.739 92 C HN 0.732 nan 8.230 nan 0.000 0.479 93 L N 4.009 125.359 121.223 0.210 0.000 2.307 93 L HA 0.463 4.803 4.340 -0.001 0.000 0.282 93 L C 0.267 177.184 176.870 0.078 0.000 1.051 93 L CA -0.326 54.577 54.840 0.106 0.000 0.804 93 L CB 1.081 43.158 42.059 0.030 0.000 1.197 93 L HN 0.700 nan 8.230 nan 0.000 0.431 94 K N 1.868 122.299 120.400 0.051 0.000 2.355 94 K HA 0.285 4.604 4.320 -0.001 0.000 0.270 94 K C -0.385 176.136 176.600 -0.131 0.000 1.003 94 K CA -0.152 56.065 56.287 -0.117 0.000 0.957 94 K CB 0.771 33.141 32.500 -0.217 0.000 0.939 94 K HN 0.748 nan 8.250 nan 0.000 0.482 95 T N -0.176 114.198 114.554 -0.300 0.000 2.901 95 T HA 0.504 4.853 4.350 -0.001 0.000 0.293 95 T C -0.956 173.561 174.700 -0.305 0.000 1.084 95 T CA -1.087 60.977 62.100 -0.061 0.000 1.008 95 T CB 0.785 69.705 68.868 0.087 0.000 1.170 95 T HN 0.571 nan 8.240 nan 0.000 0.509 96 W N 0.129 121.493 121.300 0.107 0.000 2.882 96 W HA 0.613 5.272 4.660 -0.001 0.000 0.345 96 W C -0.191 176.403 176.519 0.126 0.000 1.125 96 W CA -0.867 56.541 57.345 0.106 0.000 1.167 96 W CB 2.552 32.056 29.460 0.073 0.000 1.431 96 W HN 0.535 nan 8.180 nan 0.000 0.543 97 R N 1.207 121.902 120.500 0.326 0.000 2.297 97 R HA 0.538 4.877 4.340 -0.001 0.000 0.308 97 R C -1.148 175.290 176.300 0.229 0.000 1.029 97 R CA -0.193 56.043 56.100 0.227 0.000 0.929 97 R CB 0.769 31.163 30.300 0.156 0.000 1.046 97 R HN 0.191 nan 8.270 nan 0.000 0.461 98 V N 3.525 123.530 119.914 0.152 0.000 2.656 98 V HA 0.597 4.716 4.120 -0.001 0.000 0.307 98 V C -0.572 175.536 176.094 0.023 0.000 1.051 98 V CA -0.678 61.682 62.300 0.100 0.000 0.893 98 V CB 2.295 34.164 31.823 0.078 0.000 0.999 98 V HN 0.994 nan 8.190 nan 0.000 0.426 99 T N 0.945 115.506 114.554 0.013 0.000 2.893 99 T HA 0.827 5.177 4.350 -0.001 0.000 0.293 99 T C -0.865 173.814 174.700 -0.035 0.000 1.027 99 T CA -0.725 61.365 62.100 -0.017 0.000 0.988 99 T CB 1.790 70.653 68.868 -0.008 0.000 1.043 99 T HN 0.332 nan 8.240 nan 0.000 0.461 100 V N 2.017 121.902 119.914 -0.048 0.000 2.732 100 V HA 0.513 4.633 4.120 -0.001 0.000 0.310 100 V C -0.212 175.855 176.094 -0.044 0.000 1.053 100 V CA -0.531 61.732 62.300 -0.062 0.000 0.957 100 V CB 1.843 33.614 31.823 -0.086 0.000 1.018 100 V HN 1.071 nan 8.190 nan 0.000 0.452 101 D N 0.112 120.484 120.400 -0.046 0.000 3.045 101 D HA 0.094 4.734 4.640 -0.001 0.000 0.196 101 D C 0.593 176.872 176.300 -0.036 0.000 1.520 101 D CA -0.095 53.884 54.000 -0.034 0.000 1.466 101 D CB 0.477 41.258 40.800 -0.031 0.000 1.152 101 D HN 0.600 nan 8.370 nan 0.000 0.254 102 D N 0.686 121.062 120.400 -0.040 0.000 2.567 102 D HA 0.007 4.646 4.640 -0.001 0.000 0.272 102 D C 0.247 176.513 176.300 -0.057 0.000 1.208 102 D CA 0.079 54.056 54.000 -0.039 0.000 1.046 102 D CB 0.348 41.127 40.800 -0.035 0.000 0.949 102 D HN 0.053 nan 8.370 nan 0.000 0.264 103 N N 0.956 119.618 118.700 -0.064 0.000 2.538 103 N HA 0.035 4.775 4.740 -0.001 0.000 0.291 103 N C -0.808 174.646 175.510 -0.093 0.000 1.323 103 N CA -0.204 52.790 53.050 -0.093 0.000 0.934 103 N CB 0.765 39.201 38.487 -0.085 0.000 1.255 103 N HN 0.089 nan 8.380 nan 0.000 0.509 104 Q N 0.780 120.533 119.800 -0.078 0.000 2.381 104 Q HA 0.372 4.711 4.340 -0.001 0.000 0.263 104 Q C -1.351 174.608 176.000 -0.068 0.000 1.030 104 Q CA -0.566 55.197 55.803 -0.066 0.000 0.772 104 Q CB 1.314 30.023 28.738 -0.048 0.000 1.232 104 Q HN 0.074 nan 8.270 nan 0.000 0.476 105 V N 3.664 123.534 119.914 -0.074 0.000 2.686 105 V HA 0.573 4.693 4.120 -0.001 0.000 0.295 105 V C -0.083 176.000 176.094 -0.018 0.000 1.057 105 V CA -0.348 61.916 62.300 -0.061 0.000 1.012 105 V CB 1.133 32.907 31.823 -0.081 0.000 1.006 105 V HN 0.982 nan 8.190 nan 0.000 0.477 106 C N 2.838 122.143 119.300 0.010 0.000 3.318 106 C HA 0.707 5.166 4.460 -0.001 0.000 0.322 106 C C -0.981 174.085 174.990 0.127 0.000 1.398 106 C CA -1.099 57.949 59.018 0.050 0.000 1.339 106 C CB 1.824 29.552 27.740 -0.020 0.000 1.668 106 C HN 0.900 nan 8.230 nan 0.000 0.462 107 Y N -0.400 119.902 120.300 0.002 0.000 2.570 107 Y HA 0.888 5.437 4.550 -0.001 0.000 0.345 107 Y C -1.132 174.802 175.900 0.056 0.000 1.014 107 Y CA -1.469 56.658 58.100 0.046 0.000 1.063 107 Y CB 0.398 38.892 38.460 0.056 0.000 1.272 107 Y HN 0.583 nan 8.280 nan 0.000 0.477 108 L N 3.052 124.294 121.223 0.032 0.000 2.379 108 L HA 0.860 5.199 4.340 -0.001 0.000 0.269 108 L C 0.326 177.180 176.870 -0.026 0.000 1.084 108 L CA -0.750 54.046 54.840 -0.073 0.000 0.802 108 L CB 1.332 43.408 42.059 0.028 0.000 1.175 108 L HN 1.003 nan 8.230 nan 0.000 0.448 109 A N 1.955 124.724 122.820 -0.085 0.000 3.540 109 A HA 0.624 4.943 4.320 -0.001 0.000 0.180 109 A C -0.494 177.119 177.584 0.049 0.000 1.231 109 A CA -0.482 51.568 52.037 0.021 0.000 0.873 109 A CB 0.403 19.372 19.000 -0.052 0.000 1.548 109 A HN 0.816 nan 8.150 nan 0.000 0.570 110 K N 0.000 120.432 120.400 0.053 0.000 2.780 110 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 110 K CA 0.000 56.312 56.287 0.042 0.000 0.838 110 K CB 0.000 32.512 32.500 0.020 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543