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 3m5b_1_B DATA FIRST_RESID 5 DATA SEQUENCE PIRLPSPYGS DRLVQLAARL RPALCDTLIT VGSQEFPAHS LVLAGVSQQL DATA SEQUENCE GRRGQWALGE GISPSTFAQL LNFVYGESVE LQPGELRPLQ EAARALGVQS DATA SEQUENCE LEEACWRAR 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.304 177.300 0.007 0.000 1.155 5 P CA 0.000 63.104 63.100 0.006 0.000 0.800 5 P CB 0.000 31.706 31.700 0.009 0.000 0.726 6 I N 0.920 121.493 120.570 0.006 0.000 2.618 6 I HA 0.221 4.391 4.170 0.000 0.000 0.284 6 I C 1.098 177.227 176.117 0.020 0.000 1.146 6 I CA 0.197 61.502 61.300 0.009 0.000 1.425 6 I CB 0.272 38.273 38.000 0.002 0.000 1.383 6 I HN 0.237 nan 8.210 nan 0.000 0.562 7 R N 7.379 127.896 120.500 0.028 0.000 2.561 7 R HA 0.591 4.931 4.340 0.000 0.000 0.297 7 R C -1.717 174.620 176.300 0.063 0.000 0.969 7 R CA -0.725 55.401 56.100 0.044 0.000 0.879 7 R CB 1.165 31.488 30.300 0.038 0.000 1.178 7 R HN 0.597 nan 8.270 nan 0.000 0.445 8 L N 6.179 127.461 121.223 0.098 0.000 2.262 8 L HA 0.475 4.815 4.340 0.000 0.000 0.288 8 L C -2.013 174.980 176.870 0.205 0.000 1.035 8 L CA -2.299 52.635 54.840 0.157 0.000 0.820 8 L CB 1.560 43.723 42.059 0.174 0.000 1.204 8 L HN 0.473 nan 8.230 nan 0.000 0.424 9 P HA 0.040 nan 4.420 nan 0.000 0.271 9 P C -0.426 176.889 177.300 0.025 0.000 1.216 9 P CA -0.121 63.020 63.100 0.069 0.000 0.771 9 P CB 1.435 33.152 31.700 0.029 0.000 0.864 10 S N 3.234 118.798 115.700 -0.228 0.000 2.508 10 S HA 0.450 4.920 4.470 0.000 0.000 0.284 10 S C -1.526 172.759 174.600 -0.524 0.000 1.192 10 S CA -1.597 56.145 58.200 -0.763 0.000 1.070 10 S CB 0.333 63.067 63.200 -0.776 0.000 1.004 10 S HN 0.299 nan 8.310 nan 0.000 0.493 11 P HA 0.170 nan 4.420 nan 0.000 0.257 11 P C -0.231 176.757 177.300 -0.521 0.000 1.281 11 P CA 0.244 63.014 63.100 -0.549 0.000 0.826 11 P CB -0.111 31.232 31.700 -0.596 0.000 1.237 12 Y N -0.610 119.551 120.300 -0.232 0.000 2.458 12 Y HA 0.345 4.895 4.550 0.000 0.000 0.256 12 Y C 2.467 178.290 175.900 -0.128 0.000 1.159 12 Y CA 0.147 58.144 58.100 -0.171 0.000 1.261 12 Y CB -0.723 37.618 38.460 -0.199 0.000 1.119 12 Y HN -0.027 nan 8.280 nan 0.000 0.524 13 G N -1.131 107.654 108.800 -0.025 0.000 2.776 13 G HA2 -0.102 3.858 3.960 0.000 0.000 0.209 13 G HA3 -0.102 3.858 3.960 0.000 0.000 0.209 13 G C 1.362 176.256 174.900 -0.011 0.000 1.145 13 G CA 0.880 45.971 45.100 -0.014 0.000 0.791 13 G HN 0.291 nan 8.290 nan 0.000 0.530 14 S N -0.316 115.376 115.700 -0.014 0.000 2.523 14 S HA 0.102 4.572 4.470 0.000 0.000 0.217 14 S C 0.401 175.000 174.600 -0.001 0.000 0.996 14 S CA -0.509 57.684 58.200 -0.011 0.000 0.921 14 S CB 0.342 63.529 63.200 -0.021 0.000 0.829 14 S HN 0.420 nan 8.310 nan 0.000 0.495 15 D N 2.222 122.629 120.400 0.012 0.000 2.358 15 D HA 0.075 4.715 4.640 0.000 0.000 0.258 15 D C 1.195 177.491 176.300 -0.007 0.000 1.223 15 D CA -0.049 53.958 54.000 0.012 0.000 0.886 15 D CB 0.593 41.415 40.800 0.036 0.000 1.120 15 D HN 0.097 nan 8.370 nan 0.000 0.482 16 R N 3.539 124.032 120.500 -0.011 0.000 2.112 16 R HA -0.185 4.155 4.340 0.000 0.000 0.242 16 R C 1.838 178.121 176.300 -0.029 0.000 1.137 16 R CA 1.449 57.539 56.100 -0.017 0.000 0.944 16 R CB -0.021 30.270 30.300 -0.015 0.000 0.857 16 R HN 0.560 nan 8.270 nan 0.000 0.435 17 L N -0.060 121.137 121.223 -0.043 0.000 2.341 17 L HA -0.049 4.291 4.340 0.000 0.000 0.214 17 L C 2.261 179.073 176.870 -0.097 0.000 1.115 17 L CA 0.135 54.934 54.840 -0.068 0.000 0.820 17 L CB 0.090 42.106 42.059 -0.072 0.000 0.944 17 L HN 0.102 nan 8.230 nan 0.000 0.452 18 V N -0.377 119.481 119.914 -0.094 0.000 2.307 18 V HA -0.279 3.841 4.120 0.000 0.000 0.245 18 V C 2.393 178.464 176.094 -0.038 0.000 1.045 18 V CA 1.574 63.799 62.300 -0.125 0.000 1.024 18 V CB -0.461 31.291 31.823 -0.120 0.000 0.651 18 V HN 0.469 nan 8.190 nan 0.000 0.449 19 Q N -0.503 119.290 119.800 -0.011 0.000 2.077 19 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 19 Q C 2.389 178.401 176.000 0.020 0.000 0.989 19 Q CA 1.933 57.746 55.803 0.017 0.000 0.853 19 Q CB -0.305 28.438 28.738 0.007 0.000 0.907 19 Q HN 0.539 nan 8.270 nan 0.000 0.418 20 L N 0.164 121.381 121.223 -0.010 0.000 1.989 20 L HA -0.244 4.096 4.340 0.000 0.000 0.211 20 L C 2.309 179.165 176.870 -0.023 0.000 1.071 20 L CA 1.607 56.435 54.840 -0.020 0.000 0.749 20 L CB -0.569 41.462 42.059 -0.047 0.000 0.890 20 L HN 0.267 nan 8.230 nan 0.000 0.431 21 A N -0.407 122.371 122.820 -0.071 0.000 1.940 21 A HA -0.205 4.115 4.320 0.000 0.000 0.219 21 A C 2.403 180.136 177.584 0.247 0.000 1.176 21 A CA 1.788 53.767 52.037 -0.096 0.000 0.631 21 A CB -0.743 18.127 19.000 -0.217 0.000 0.814 21 A HN 0.599 nan 8.150 nan 0.000 0.446 22 A N -0.407 122.573 122.820 0.268 0.000 1.930 22 A HA -0.138 4.182 4.320 0.000 0.000 0.217 22 A C 2.250 179.902 177.584 0.113 0.000 1.175 22 A CA 1.477 53.665 52.037 0.252 0.000 0.627 22 A CB -0.418 18.713 19.000 0.219 0.000 0.815 22 A HN 0.545 nan 8.150 nan 0.000 0.443 23 R N -0.727 119.823 120.500 0.083 0.000 2.092 23 R HA 0.031 4.371 4.340 0.000 0.000 0.231 23 R C 2.014 178.348 176.300 0.058 0.000 1.119 23 R CA 1.240 57.371 56.100 0.052 0.000 0.970 23 R CB -0.402 29.918 30.300 0.034 0.000 0.864 23 R HN 0.502 nan 8.270 nan 0.000 0.440 24 L N 0.313 121.585 121.223 0.082 0.000 2.056 24 L HA -0.077 4.263 4.340 0.000 0.000 0.207 24 L C 1.379 178.328 176.870 0.131 0.000 1.078 24 L CA 0.556 55.459 54.840 0.106 0.000 0.749 24 L CB -0.297 41.840 42.059 0.130 0.000 0.901 24 L HN 0.106 nan 8.230 nan 0.000 0.433 25 R N 1.636 122.243 120.500 0.177 0.000 2.523 25 R HA -0.075 4.265 4.340 0.000 0.000 0.281 25 R C -1.462 174.845 176.300 0.011 0.000 0.969 25 R CA -0.510 55.650 56.100 0.100 0.000 1.093 25 R CB 0.406 30.698 30.300 -0.014 0.000 0.917 25 R HN 0.029 nan 8.270 nan 0.000 0.408 26 P HA 0.089 nan 4.420 nan 0.000 0.257 26 P C -0.489 176.805 177.300 -0.010 0.000 1.281 26 P CA 0.018 63.094 63.100 -0.040 0.000 0.826 26 P CB 0.413 32.079 31.700 -0.057 0.000 1.237 27 A N 1.133 123.982 122.820 0.048 0.000 2.540 27 A HA 0.152 4.472 4.320 0.000 0.000 0.239 27 A C 1.180 178.859 177.584 0.158 0.000 1.061 27 A CA 0.067 52.150 52.037 0.076 0.000 0.758 27 A CB -0.641 18.404 19.000 0.075 0.000 0.991 27 A HN 0.276 nan 8.150 nan 0.000 0.502 28 L N -0.014 121.282 121.223 0.121 0.000 4.625 28 L HA -0.243 4.098 4.340 0.000 0.000 0.428 28 L C 0.309 177.257 176.870 0.130 0.000 1.129 28 L CA 0.020 54.960 54.840 0.168 0.000 0.978 28 L CB -2.645 39.553 42.059 0.231 0.000 2.043 28 L HN 0.733 nan 8.230 nan 0.000 0.847 29 C N 2.323 121.565 119.300 -0.098 0.000 2.657 29 C HA 0.136 4.596 4.460 0.000 0.000 0.404 29 C C 1.651 176.598 174.990 -0.071 0.000 1.369 29 C CA 0.228 59.075 59.018 -0.285 0.000 1.665 29 C CB 0.130 27.681 27.740 -0.316 0.000 2.453 29 C HN 0.478 nan 8.230 nan 0.000 0.599 30 D N 1.179 121.573 120.400 -0.010 0.000 2.369 30 D HA 0.028 4.668 4.640 0.000 0.000 0.211 30 D C 0.242 176.576 176.300 0.056 0.000 1.077 30 D CA 0.169 54.193 54.000 0.041 0.000 0.842 30 D CB 0.104 40.949 40.800 0.075 0.000 0.947 30 D HN 0.481 nan 8.370 nan 0.000 0.509 31 T N 0.569 115.147 114.554 0.040 0.000 2.893 31 T HA 0.565 4.915 4.350 0.000 0.000 0.291 31 T C -1.146 173.540 174.700 -0.022 0.000 1.028 31 T CA -0.694 61.442 62.100 0.061 0.000 0.995 31 T CB 2.255 71.201 68.868 0.129 0.000 1.051 31 T HN 0.013 nan 8.240 nan 0.000 0.470 32 L N 3.623 124.790 121.223 -0.092 0.000 2.504 32 L HA 0.544 4.884 4.340 0.000 0.000 0.265 32 L C -1.642 175.041 176.870 -0.311 0.000 0.975 32 L CA -0.642 54.121 54.840 -0.128 0.000 0.864 32 L CB 0.909 42.920 42.059 -0.080 0.000 1.212 32 L HN 0.473 nan 8.230 nan 0.000 0.416 33 I N 3.336 123.711 120.570 -0.325 0.000 2.365 33 I HA 0.485 4.655 4.170 0.000 0.000 0.291 33 I C 0.639 176.605 176.117 -0.251 0.000 1.004 33 I CA -0.275 60.660 61.300 -0.610 0.000 1.311 33 I CB 1.474 39.041 38.000 -0.722 0.000 1.401 33 I HN 0.692 nan 8.210 nan 0.000 0.491 34 T N 3.509 117.896 114.554 -0.278 0.000 2.823 34 T HA 0.767 5.117 4.350 0.000 0.000 0.279 34 T C -0.532 174.100 174.700 -0.113 0.000 0.998 34 T CA -0.694 61.351 62.100 -0.092 0.000 0.994 34 T CB 1.705 70.530 68.868 -0.072 0.000 0.960 34 T HN 0.198 nan 8.240 nan 0.000 0.448 35 V N 3.424 123.341 119.914 0.006 0.000 2.380 35 V HA 0.685 4.805 4.120 0.000 0.000 0.286 35 V C 1.277 177.394 176.094 0.039 0.000 1.015 35 V CA 0.135 62.425 62.300 -0.017 0.000 0.834 35 V CB 0.202 32.021 31.823 -0.008 0.000 1.009 35 V HN 1.517 nan 8.190 nan 0.000 0.428 36 G N 5.112 113.917 108.800 0.008 0.000 2.622 36 G HA2 -0.338 3.622 3.960 0.000 0.000 0.307 36 G HA3 -0.338 3.622 3.960 0.000 0.000 0.307 36 G C 1.120 176.022 174.900 0.004 0.000 1.226 36 G CA 0.973 46.080 45.100 0.011 0.000 0.997 36 G HN 1.558 nan 8.290 nan 0.000 0.551 37 S N 0.185 115.886 115.700 0.001 0.000 2.575 37 S HA 0.278 4.748 4.470 0.000 0.000 0.215 37 S C 0.791 175.369 174.600 -0.036 0.000 0.966 37 S CA 0.971 59.161 58.200 -0.016 0.000 0.911 37 S CB 0.268 63.457 63.200 -0.018 0.000 0.780 37 S HN 0.673 nan 8.310 nan 0.000 0.514 38 Q N 1.995 121.782 119.800 -0.021 0.000 2.288 38 Q HA 0.419 4.759 4.340 0.000 0.000 0.254 38 Q C -0.375 175.537 176.000 -0.147 0.000 0.932 38 Q CA 0.411 56.152 55.803 -0.103 0.000 0.902 38 Q CB 0.825 29.529 28.738 -0.057 0.000 1.203 38 Q HN 0.574 nan 8.270 nan 0.000 0.415 39 E N 1.583 121.588 120.200 -0.325 0.000 2.195 39 E HA 0.499 4.849 4.350 0.000 0.000 0.271 39 E C -1.004 175.303 176.600 -0.488 0.000 0.923 39 E CA -0.513 55.738 56.400 -0.247 0.000 0.790 39 E CB 1.187 30.785 29.700 -0.169 0.000 1.155 39 E HN 0.308 nan 8.360 nan 0.000 0.402 40 F N 2.415 122.329 119.950 -0.060 0.000 2.646 40 F HA 0.286 4.813 4.527 -0.000 0.000 0.364 40 F C -2.301 173.469 175.800 -0.050 0.000 1.137 40 F CA -2.368 55.627 58.000 -0.008 0.000 1.085 40 F CB 1.313 40.406 39.000 0.156 0.000 1.331 40 F HN 0.150 nan 8.300 nan 0.000 0.472 41 P HA 0.397 nan 4.420 nan 0.000 0.268 41 P C -0.642 176.647 177.300 -0.018 0.000 1.205 41 P CA 0.058 63.142 63.100 -0.027 0.000 0.771 41 P CB 1.196 32.848 31.700 -0.080 0.000 0.858 42 A N 2.230 125.028 122.820 -0.037 0.000 2.609 42 A HA 0.569 4.889 4.320 0.000 0.000 0.291 42 A C -1.350 176.200 177.584 -0.056 0.000 1.096 42 A CA -0.612 51.455 52.037 0.050 0.000 0.684 42 A CB 1.032 20.157 19.000 0.208 0.000 1.282 42 A HN 0.569 nan 8.150 nan 0.000 0.412 43 H N 1.739 120.957 119.070 0.246 0.000 2.519 43 H HA 0.264 4.820 4.556 0.000 0.000 0.316 43 H C 1.335 176.724 175.328 0.101 0.000 1.065 43 H CA 0.457 56.591 56.048 0.144 0.000 1.264 43 H CB 1.771 31.607 29.762 0.122 0.000 1.413 43 H HN 0.827 nan 8.280 nan 0.000 0.465 44 S N 3.038 118.848 115.700 0.183 0.000 2.399 44 S HA -0.181 4.289 4.470 0.000 0.000 0.231 44 S C 1.975 176.634 174.600 0.097 0.000 1.022 44 S CA 0.709 58.996 58.200 0.145 0.000 0.983 44 S CB -0.111 63.168 63.200 0.132 0.000 0.803 44 S HN 0.431 nan 8.310 nan 0.000 0.480 45 L N 1.945 123.218 121.223 0.083 0.000 2.046 45 L HA 0.000 4.340 4.340 0.000 0.000 0.208 45 L C 2.497 179.352 176.870 -0.025 0.000 1.077 45 L CA 1.458 56.313 54.840 0.025 0.000 0.747 45 L CB -0.781 41.285 42.059 0.012 0.000 0.896 45 L HN 0.243 nan 8.230 nan 0.000 0.432 46 V N -0.303 119.584 119.914 -0.045 0.000 2.255 46 V HA -0.333 3.787 4.120 0.000 0.000 0.247 46 V C 2.571 178.577 176.094 -0.146 0.000 1.051 46 V CA 2.146 64.342 62.300 -0.173 0.000 1.018 46 V CB -0.688 30.926 31.823 -0.349 0.000 0.641 46 V HN 0.439 nan 8.190 nan 0.000 0.445 47 L N 0.279 121.479 121.223 -0.039 0.000 2.043 47 L HA -0.218 4.122 4.340 0.000 0.000 0.212 47 L C 2.721 179.599 176.870 0.014 0.000 1.075 47 L CA 1.764 56.617 54.840 0.022 0.000 0.752 47 L CB -0.895 41.246 42.059 0.137 0.000 0.891 47 L HN 0.392 nan 8.230 nan 0.000 0.432 48 A N 0.302 123.131 122.820 0.015 0.000 2.019 48 A HA -0.090 4.230 4.320 0.000 0.000 0.219 48 A C 2.356 179.929 177.584 -0.018 0.000 1.164 48 A CA 1.482 53.525 52.037 0.009 0.000 0.644 48 A CB -1.072 17.936 19.000 0.013 0.000 0.805 48 A HN 0.461 nan 8.150 nan 0.000 0.449 49 G N -0.599 108.168 108.800 -0.055 0.000 2.498 49 G HA2 0.005 3.965 3.960 0.000 0.000 0.219 49 G HA3 0.005 3.965 3.960 0.000 0.000 0.219 49 G C 1.269 176.120 174.900 -0.082 0.000 1.119 49 G CA 1.647 46.699 45.100 -0.079 0.000 0.766 49 G HN 1.073 nan 8.290 nan 0.000 0.552 50 V N -3.561 116.307 119.914 -0.078 0.000 3.572 50 V HA 0.531 4.651 4.120 0.000 0.000 0.260 50 V C 0.419 176.528 176.094 0.026 0.000 1.324 50 V CA 0.636 62.920 62.300 -0.027 0.000 1.068 50 V CB 0.606 32.392 31.823 -0.061 0.000 0.837 50 V HN 0.383 nan 8.190 nan 0.000 0.450 51 S N -0.519 115.196 115.700 0.025 0.000 2.590 51 S HA 0.296 4.766 4.470 0.000 0.000 0.286 51 S C 0.227 174.848 174.600 0.034 0.000 1.147 51 S CA 0.213 58.437 58.200 0.040 0.000 0.963 51 S CB 1.904 65.143 63.200 0.066 0.000 1.124 51 S HN 0.303 nan 8.310 nan 0.000 0.458 52 Q N 3.146 122.955 119.800 0.016 0.000 2.156 52 Q HA -0.239 4.101 4.340 0.000 0.000 0.211 52 Q C 1.648 177.639 176.000 -0.014 0.000 0.995 52 Q CA 2.874 58.676 55.803 -0.001 0.000 0.877 52 Q CB -0.235 28.497 28.738 -0.009 0.000 0.920 52 Q HN 0.863 nan 8.270 nan 0.000 0.416 53 Q N -0.482 119.316 119.800 -0.002 0.000 2.084 53 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 53 Q C 1.906 177.897 176.000 -0.015 0.000 0.978 53 Q CA 1.660 57.449 55.803 -0.024 0.000 0.844 53 Q CB -0.063 28.688 28.738 0.021 0.000 0.898 53 Q HN 0.428 nan 8.270 nan 0.000 0.426 54 L N -0.929 120.359 121.223 0.107 0.000 2.375 54 L HA 0.130 4.470 4.340 0.000 0.000 0.215 54 L C 1.174 178.183 176.870 0.232 0.000 1.108 54 L CA 0.082 55.081 54.840 0.267 0.000 0.830 54 L CB -0.137 42.088 42.059 0.277 0.000 0.959 54 L HN 0.157 nan 8.230 nan 0.000 0.457 55 G N 1.526 110.388 108.800 0.103 0.000 2.924 55 G HA2 0.170 4.130 3.960 0.000 0.000 0.273 55 G HA3 0.170 4.130 3.960 0.000 0.000 0.273 55 G C 0.013 174.944 174.900 0.050 0.000 0.734 55 G CA -0.032 45.117 45.100 0.081 0.000 2.065 55 G HN 0.155 nan 8.290 nan 0.000 0.580 56 R N 1.241 121.809 120.500 0.113 0.000 2.510 56 R HA 0.300 4.640 4.340 0.000 0.000 0.287 56 R C 0.051 176.492 176.300 0.235 0.000 1.084 56 R CA -0.833 55.294 56.100 0.046 0.000 0.934 56 R CB 1.627 31.765 30.300 -0.270 0.000 1.201 56 R HN 0.405 nan 8.270 nan 0.000 0.431 57 R N 1.700 122.293 120.500 0.154 0.000 2.707 57 R HA 0.462 4.802 4.340 0.000 0.000 0.270 57 R C 0.386 176.825 176.300 0.233 0.000 1.083 57 R CA 0.793 57.000 56.100 0.177 0.000 1.182 57 R CB 0.623 30.986 30.300 0.104 0.000 1.084 57 R HN 0.947 nan 8.270 nan 0.000 0.528 58 G N 0.370 109.285 108.800 0.191 0.000 2.681 58 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 58 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 58 G C -1.028 173.997 174.900 0.209 0.000 1.353 58 G CA -0.383 44.824 45.100 0.178 0.000 0.872 58 G HN 0.603 nan 8.290 nan 0.000 0.557 59 Q N 0.337 120.237 119.800 0.166 0.000 2.290 59 Q HA 0.606 4.946 4.340 0.000 0.000 0.259 59 Q C -0.158 175.965 176.000 0.206 0.000 0.941 59 Q CA -0.905 54.941 55.803 0.071 0.000 0.912 59 Q CB 0.758 29.511 28.738 0.026 0.000 1.244 59 Q HN 0.917 nan 8.270 nan 0.000 0.441 60 W N 1.797 123.095 121.300 -0.003 0.000 3.248 60 W HA 0.714 5.374 4.660 -0.000 0.000 0.311 60 W C -1.928 174.570 176.519 -0.036 0.000 1.258 60 W CA -1.206 56.130 57.345 -0.016 0.000 1.191 60 W CB 0.441 29.892 29.460 -0.016 0.000 1.389 60 W HN 0.686 nan 8.180 nan 0.000 0.561 61 A N 2.845 125.792 122.820 0.212 0.000 2.309 61 A HA 0.628 4.948 4.320 0.000 0.000 0.298 61 A C -1.132 176.530 177.584 0.130 0.000 1.165 61 A CA -0.656 51.417 52.037 0.061 0.000 0.821 61 A CB 1.074 20.106 19.000 0.053 0.000 1.102 61 A HN 0.652 nan 8.150 nan 0.000 0.500 62 L N 3.003 124.192 121.223 -0.056 0.000 2.312 62 L HA 0.674 5.014 4.340 0.000 0.000 0.281 62 L C 0.781 177.637 176.870 -0.023 0.000 1.070 62 L CA 0.690 55.504 54.840 -0.043 0.000 0.805 62 L CB 1.403 43.270 42.059 -0.321 0.000 1.174 62 L HN 0.791 nan 8.230 nan 0.000 0.434 63 G N 1.257 110.069 108.800 0.021 0.000 3.434 63 G HA2 0.263 4.223 3.960 0.000 0.000 0.197 63 G HA3 0.263 4.223 3.960 0.000 0.000 0.197 63 G C -0.081 174.826 174.900 0.011 0.000 1.559 63 G CA 0.036 45.144 45.100 0.013 0.000 0.852 63 G HN 0.665 nan 8.290 nan 0.000 0.682 64 E N -1.158 119.053 120.200 0.019 0.000 2.971 64 E HA -0.189 4.161 4.350 0.000 0.000 0.278 64 E C 1.081 177.693 176.600 0.020 0.000 1.009 64 E CA 0.858 57.271 56.400 0.022 0.000 0.862 64 E CB -1.474 28.244 29.700 0.030 0.000 1.436 64 E HN 1.680 nan 8.360 nan 0.000 0.434 65 G N 0.033 108.843 108.800 0.016 0.000 2.283 65 G HA2 -0.316 3.644 3.960 0.000 0.000 0.280 65 G HA3 -0.316 3.644 3.960 0.000 0.000 0.280 65 G C 0.194 175.106 174.900 0.021 0.000 1.029 65 G CA 0.652 45.762 45.100 0.017 0.000 0.840 65 G HN 0.425 nan 8.290 nan 0.000 0.505 66 I N 1.550 122.132 120.570 0.020 0.000 2.331 66 I HA 0.368 4.538 4.170 0.000 0.000 0.292 66 I C 1.173 177.310 176.117 0.033 0.000 0.998 66 I CA -0.339 60.981 61.300 0.033 0.000 1.267 66 I CB 1.555 39.582 38.000 0.045 0.000 1.386 66 I HN 0.328 nan 8.210 nan 0.000 0.476 67 S N 6.125 121.854 115.700 0.050 0.000 2.593 67 S HA 0.280 4.750 4.470 0.000 0.000 0.269 67 S C -1.828 172.833 174.600 0.101 0.000 1.334 67 S CA -1.001 57.237 58.200 0.063 0.000 1.015 67 S CB 1.039 64.274 63.200 0.059 0.000 0.912 67 S HN 0.386 nan 8.310 nan 0.000 0.541 68 P HA -0.147 nan 4.420 nan 0.000 0.216 68 P C 1.824 179.275 177.300 0.251 0.000 1.150 68 P CA 1.840 65.092 63.100 0.253 0.000 0.843 68 P CB -0.210 31.640 31.700 0.250 0.000 0.787 69 S N -2.190 113.604 115.700 0.158 0.000 2.371 69 S HA -0.117 4.353 4.470 0.000 0.000 0.224 69 S C 1.961 176.616 174.600 0.092 0.000 1.029 69 S CA 1.744 60.020 58.200 0.126 0.000 0.978 69 S CB -1.894 61.357 63.200 0.085 0.000 0.833 69 S HN 0.074 nan 8.310 nan 0.000 0.466 70 T N 1.765 116.367 114.554 0.079 0.000 2.684 70 T HA -0.041 4.309 4.350 0.000 0.000 0.267 70 T C 1.295 176.020 174.700 0.041 0.000 1.036 70 T CA 1.640 63.772 62.100 0.053 0.000 1.148 70 T CB -0.619 68.282 68.868 0.055 0.000 0.863 70 T HN 0.473 nan 8.240 nan 0.000 0.436 71 F N 2.009 121.898 119.950 -0.101 0.000 2.186 71 F HA 0.064 4.592 4.527 0.001 0.000 0.299 71 F C 2.413 178.059 175.800 -0.257 0.000 1.090 71 F CA 0.774 58.633 58.000 -0.233 0.000 1.307 71 F CB -0.648 38.100 39.000 -0.420 0.000 1.019 71 F HN 0.137 nan 8.300 nan 0.000 0.489 72 A N 0.039 122.772 122.820 -0.145 0.000 1.908 72 A HA -0.278 4.042 4.320 0.000 0.000 0.218 72 A C 2.128 179.665 177.584 -0.078 0.000 1.181 72 A CA 2.061 54.084 52.037 -0.023 0.000 0.627 72 A CB -0.888 18.264 19.000 0.252 0.000 0.818 72 A HN 0.603 nan 8.150 nan 0.000 0.445 73 Q N -0.901 118.869 119.800 -0.050 0.000 2.050 73 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 73 Q C 2.195 178.169 176.000 -0.044 0.000 0.980 73 Q CA 1.467 57.260 55.803 -0.017 0.000 0.840 73 Q CB -0.336 28.401 28.738 -0.003 0.000 0.898 73 Q HN 0.726 nan 8.270 nan 0.000 0.424 74 L N 0.341 121.471 121.223 -0.154 0.000 2.012 74 L HA -0.221 4.119 4.340 0.000 0.000 0.210 74 L C 2.206 178.979 176.870 -0.161 0.000 1.073 74 L CA 1.032 55.770 54.840 -0.170 0.000 0.748 74 L CB -0.202 41.714 42.059 -0.238 0.000 0.891 74 L HN 0.244 nan 8.230 nan 0.000 0.431 75 L N 0.341 121.323 121.223 -0.402 0.000 2.046 75 L HA -0.217 4.123 4.340 0.000 0.000 0.208 75 L C 2.294 179.206 176.870 0.071 0.000 1.077 75 L CA 1.668 56.364 54.840 -0.240 0.000 0.747 75 L CB -0.964 40.827 42.059 -0.446 0.000 0.896 75 L HN 0.341 nan 8.230 nan 0.000 0.432 76 N N -0.687 118.039 118.700 0.043 0.000 2.061 76 N HA -0.287 4.453 4.740 0.000 0.000 0.193 76 N C 1.881 177.511 175.510 0.201 0.000 1.030 76 N CA 1.913 55.035 53.050 0.120 0.000 0.856 76 N CB -0.650 37.888 38.487 0.085 0.000 1.023 76 N HN 0.427 nan 8.380 nan 0.000 0.424 77 F N 1.769 121.755 119.950 0.061 0.000 2.095 77 F HA -0.161 4.367 4.527 0.000 0.000 0.298 77 F C 2.212 178.122 175.800 0.183 0.000 1.104 77 F CA 0.965 59.027 58.000 0.104 0.000 1.232 77 F CB -0.273 38.770 39.000 0.073 0.000 0.987 77 F HN -0.211 nan 8.300 nan 0.000 0.475 78 V N -0.934 119.162 119.914 0.304 0.000 2.490 78 V HA -0.322 3.798 4.120 0.000 0.000 0.250 78 V C 1.598 177.628 176.094 -0.108 0.000 1.061 78 V CA 1.777 64.115 62.300 0.063 0.000 1.064 78 V CB -1.003 30.830 31.823 0.016 0.000 0.670 78 V HN 0.391 nan 8.190 nan 0.000 0.461 79 Y N 0.221 120.517 120.300 -0.007 0.000 2.471 79 Y HA 0.392 4.942 4.550 -0.000 0.000 0.286 79 Y C 1.805 177.706 175.900 0.001 0.000 1.188 79 Y CA 0.610 58.707 58.100 -0.005 0.000 1.286 79 Y CB 0.207 38.678 38.460 0.018 0.000 1.072 79 Y HN 0.331 nan 8.280 nan 0.000 0.517 80 G N -0.192 108.659 108.800 0.084 0.000 2.176 80 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 80 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 80 G C -0.026 174.865 174.900 -0.016 0.000 0.986 80 G CA -0.304 44.807 45.100 0.019 0.000 0.643 80 G HN 0.382 nan 8.290 nan 0.000 0.522 81 E N 1.513 121.729 120.200 0.026 0.000 2.313 81 E HA 0.478 4.828 4.350 0.000 0.000 0.276 81 E C 0.868 177.482 176.600 0.024 0.000 1.031 81 E CA 0.172 56.590 56.400 0.030 0.000 0.857 81 E CB 1.133 30.872 29.700 0.065 0.000 1.040 81 E HN 0.517 nan 8.360 nan 0.000 0.408 82 S N 1.288 117.003 115.700 0.026 0.000 2.579 82 S HA 0.169 4.639 4.470 0.000 0.000 0.275 82 S C 0.024 174.690 174.600 0.110 0.000 1.345 82 S CA -0.841 57.400 58.200 0.068 0.000 1.031 82 S CB 0.836 64.062 63.200 0.044 0.000 0.892 82 S HN 0.254 nan 8.310 nan 0.000 0.529 83 V N 2.642 122.648 119.914 0.154 0.000 2.378 83 V HA 0.400 4.520 4.120 0.000 0.000 0.288 83 V C 0.091 176.235 176.094 0.083 0.000 1.016 83 V CA -0.636 61.741 62.300 0.127 0.000 0.840 83 V CB 1.229 33.150 31.823 0.163 0.000 0.994 83 V HN 1.017 nan 8.190 nan 0.000 0.431 84 E N 5.034 125.269 120.200 0.058 0.000 2.229 84 E HA 0.604 4.954 4.350 0.000 0.000 0.283 84 E C -1.293 175.327 176.600 0.033 0.000 1.030 84 E CA -0.260 56.164 56.400 0.040 0.000 0.836 84 E CB 0.990 30.710 29.700 0.033 0.000 1.068 84 E HN 0.544 nan 8.360 nan 0.000 0.401 85 L N 2.761 123.999 121.223 0.025 0.000 2.327 85 L HA 0.376 4.716 4.340 0.000 0.000 0.258 85 L C -0.627 176.250 176.870 0.011 0.000 1.024 85 L CA -1.193 53.658 54.840 0.017 0.000 0.825 85 L CB 2.239 44.305 42.059 0.012 0.000 1.386 85 L HN 0.503 nan 8.230 nan 0.000 0.417 86 Q N 0.998 120.803 119.800 0.008 0.000 2.222 86 Q HA 0.293 4.633 4.340 0.000 0.000 0.252 86 Q C -1.923 174.076 176.000 -0.001 0.000 0.926 86 Q CA -1.944 53.862 55.803 0.004 0.000 0.899 86 Q CB 1.312 30.054 28.738 0.005 0.000 1.250 86 Q HN 0.252 nan 8.270 nan 0.000 0.441 87 P HA -0.209 nan 4.420 nan 0.000 0.218 87 P C 1.122 178.416 177.300 -0.010 0.000 1.150 87 P CA 1.937 65.030 63.100 -0.011 0.000 0.841 87 P CB 0.157 31.850 31.700 -0.013 0.000 0.784 88 G N -0.454 108.344 108.800 -0.004 0.000 2.443 88 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 88 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 88 G C 1.319 176.219 174.900 0.001 0.000 1.131 88 G CA 0.340 45.439 45.100 -0.001 0.000 0.775 88 G HN 0.319 nan 8.290 nan 0.000 0.547 89 E N -0.338 119.863 120.200 0.002 0.000 2.435 89 E HA 0.192 4.542 4.350 0.000 0.000 0.195 89 E C 2.229 178.828 176.600 -0.002 0.000 1.029 89 E CA -0.342 56.061 56.400 0.004 0.000 0.865 89 E CB 0.092 29.797 29.700 0.008 0.000 0.833 89 E HN 0.347 nan 8.360 nan 0.000 0.510 90 L N 0.639 121.858 121.223 -0.007 0.000 2.023 90 L HA -0.147 4.193 4.340 0.000 0.000 0.205 90 L C 2.748 179.612 176.870 -0.009 0.000 1.073 90 L CA 1.180 56.012 54.840 -0.013 0.000 0.745 90 L CB -0.195 41.852 42.059 -0.020 0.000 0.900 90 L HN 0.076 nan 8.230 nan 0.000 0.435 91 R N -0.003 120.494 120.500 -0.005 0.000 2.081 91 R HA -0.157 4.183 4.340 0.000 0.000 0.235 91 R C -0.483 175.822 176.300 0.008 0.000 1.131 91 R CA 1.611 57.712 56.100 0.003 0.000 0.960 91 R CB -1.042 29.259 30.300 0.002 0.000 0.856 91 R HN 0.250 nan 8.270 nan 0.000 0.436 92 P HA -0.185 nan 4.420 nan 0.000 0.215 92 P C 1.364 178.670 177.300 0.010 0.000 1.153 92 P CA 1.107 64.215 63.100 0.013 0.000 0.853 92 P CB -0.086 31.623 31.700 0.016 0.000 0.788 93 L N -0.615 120.607 121.223 -0.002 0.000 2.046 93 L HA -0.227 4.113 4.340 0.000 0.000 0.208 93 L C 2.662 179.517 176.870 -0.026 0.000 1.077 93 L CA 1.740 56.568 54.840 -0.020 0.000 0.747 93 L CB -0.595 41.439 42.059 -0.042 0.000 0.896 93 L HN 0.041 nan 8.230 nan 0.000 0.432 94 Q N -0.102 119.690 119.800 -0.013 0.000 2.084 94 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 94 Q C 1.920 177.929 176.000 0.014 0.000 0.978 94 Q CA 1.943 57.748 55.803 0.003 0.000 0.844 94 Q CB 0.048 28.806 28.738 0.034 0.000 0.898 94 Q HN 0.533 nan 8.270 nan 0.000 0.426 95 E N -0.189 120.022 120.200 0.019 0.000 2.077 95 E HA -0.185 4.166 4.350 0.000 0.000 0.193 95 E C 1.892 178.508 176.600 0.027 0.000 0.989 95 E CA 0.929 57.343 56.400 0.024 0.000 0.800 95 E CB -0.112 29.603 29.700 0.024 0.000 0.746 95 E HN 0.474 nan 8.360 nan 0.000 0.452 96 A N 1.486 124.322 122.820 0.028 0.000 1.873 96 A HA -0.106 4.214 4.320 0.000 0.000 0.215 96 A C 2.415 180.025 177.584 0.043 0.000 1.186 96 A CA 1.626 53.690 52.037 0.046 0.000 0.616 96 A CB -0.770 18.265 19.000 0.059 0.000 0.823 96 A HN 0.296 nan 8.150 nan 0.000 0.442 97 A N -0.030 122.797 122.820 0.012 0.000 1.892 97 A HA -0.252 4.068 4.320 0.000 0.000 0.218 97 A C 2.206 179.801 177.584 0.019 0.000 1.188 97 A CA 2.519 54.557 52.037 0.001 0.000 0.631 97 A CB -0.498 18.474 19.000 -0.047 0.000 0.822 97 A HN 0.488 nan 8.150 nan 0.000 0.447 98 R N 0.044 120.554 120.500 0.017 0.000 2.075 98 R HA 0.018 4.358 4.340 0.000 0.000 0.232 98 R C 2.172 178.487 176.300 0.025 0.000 1.126 98 R CA 1.967 58.078 56.100 0.018 0.000 0.963 98 R CB -1.019 29.292 30.300 0.017 0.000 0.858 98 R HN 0.394 nan 8.270 nan 0.000 0.435 99 A N 0.304 123.144 122.820 0.032 0.000 1.940 99 A HA -0.085 4.235 4.320 0.000 0.000 0.219 99 A C 2.062 179.673 177.584 0.046 0.000 1.176 99 A CA 1.624 53.682 52.037 0.036 0.000 0.631 99 A CB -0.488 18.536 19.000 0.041 0.000 0.814 99 A HN 0.371 nan 8.150 nan 0.000 0.446 100 L N -1.592 119.669 121.223 0.063 0.000 2.592 100 L HA 0.267 4.607 4.340 0.000 0.000 0.227 100 L C 1.504 178.414 176.870 0.066 0.000 1.127 100 L CA 0.433 55.323 54.840 0.083 0.000 0.884 100 L CB -0.062 42.077 42.059 0.133 0.000 1.065 100 L HN 0.565 nan 8.230 nan 0.000 0.457 101 G N 0.559 109.387 108.800 0.047 0.000 2.137 101 G HA2 -0.235 3.725 3.960 0.000 0.000 0.237 101 G HA3 -0.235 3.725 3.960 0.000 0.000 0.237 101 G C 0.150 175.079 174.900 0.048 0.000 1.002 101 G CA 0.024 45.147 45.100 0.038 0.000 0.702 101 G HN 0.110 nan 8.290 nan 0.000 0.515 102 V N 1.520 121.466 119.914 0.053 0.000 2.267 102 V HA 0.236 4.356 4.120 0.000 0.000 0.254 102 V C 1.629 177.762 176.094 0.065 0.000 1.144 102 V CA 0.894 63.238 62.300 0.073 0.000 0.992 102 V CB 0.931 32.800 31.823 0.077 0.000 1.199 102 V HN 0.598 nan 8.190 nan 0.000 0.493 103 Q N 3.120 122.963 119.800 0.072 0.000 2.124 103 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 103 Q C 2.260 178.297 176.000 0.062 0.000 0.977 103 Q CA 2.264 58.096 55.803 0.048 0.000 0.850 103 Q CB 0.107 28.868 28.738 0.038 0.000 0.901 103 Q HN 0.879 nan 8.270 nan 0.000 0.429 104 S N 0.405 116.191 115.700 0.144 0.000 2.382 104 S HA -0.155 4.315 4.470 0.000 0.000 0.228 104 S C 1.946 176.609 174.600 0.105 0.000 1.027 104 S CA 0.978 59.288 58.200 0.183 0.000 0.991 104 S CB -0.523 62.860 63.200 0.305 0.000 0.823 104 S HN 0.495 nan 8.310 nan 0.000 0.469 105 L N 1.217 122.411 121.223 -0.049 0.000 2.095 105 L HA -0.010 4.330 4.340 0.000 0.000 0.204 105 L C 2.893 179.623 176.870 -0.233 0.000 1.080 105 L CA 1.892 56.430 54.840 -0.504 0.000 0.759 105 L CB -0.537 41.163 42.059 -0.599 0.000 0.914 105 L HN 0.484 nan 8.230 nan 0.000 0.439 106 E N 0.195 120.339 120.200 -0.093 0.000 2.049 106 E HA -0.314 4.036 4.350 0.000 0.000 0.198 106 E C 1.872 178.490 176.600 0.030 0.000 1.007 106 E CA 1.940 58.326 56.400 -0.024 0.000 0.809 106 E CB -0.025 29.670 29.700 -0.009 0.000 0.749 106 E HN 0.510 nan 8.360 nan 0.000 0.450 107 E N -0.019 120.191 120.200 0.018 0.000 2.049 107 E HA -0.265 4.085 4.350 0.000 0.000 0.198 107 E C 2.055 178.743 176.600 0.146 0.000 1.007 107 E CA 1.203 57.642 56.400 0.064 0.000 0.809 107 E CB -0.238 29.475 29.700 0.021 0.000 0.749 107 E HN 0.403 nan 8.360 nan 0.000 0.450 108 A N 0.675 123.539 122.820 0.073 0.000 1.883 108 A HA -0.251 4.069 4.320 0.000 0.000 0.217 108 A C 2.470 180.089 177.584 0.058 0.000 1.186 108 A CA 1.610 53.690 52.037 0.072 0.000 0.624 108 A CB -1.005 18.017 19.000 0.036 0.000 0.822 108 A HN 0.414 nan 8.150 nan 0.000 0.444 109 C N -2.942 116.366 119.300 0.013 0.000 2.436 109 C HA -0.150 4.310 4.460 0.000 0.000 0.277 109 C C 2.358 177.398 174.990 0.083 0.000 1.241 109 C CA 0.653 59.683 59.018 0.020 0.000 1.721 109 C CB -1.725 26.011 27.740 -0.006 0.000 2.043 109 C HN 0.865 nan 8.230 nan 0.000 0.472 110 W N 1.625 122.902 121.300 -0.038 0.000 2.318 110 W HA -0.208 4.452 4.660 -0.000 0.000 0.313 110 W C 2.690 179.200 176.519 -0.015 0.000 1.221 110 W CA 1.634 58.966 57.345 -0.022 0.000 1.266 110 W CB -0.369 29.080 29.460 -0.018 0.000 1.150 110 W HN 0.207 nan 8.180 nan 0.000 0.496 111 R N -0.200 120.467 120.500 0.278 0.000 2.152 111 R HA -0.126 4.214 4.340 0.000 0.000 0.232 111 R C 2.219 178.477 176.300 -0.069 0.000 1.117 111 R CA 1.308 57.460 56.100 0.087 0.000 0.981 111 R CB -0.742 29.687 30.300 0.215 0.000 0.870 111 R HN 0.280 nan 8.270 nan 0.000 0.451 112 A N 1.007 123.800 122.820 -0.046 0.000 2.167 112 A HA 0.004 4.324 4.320 0.000 0.000 0.214 112 A C 0.826 178.343 177.584 -0.112 0.000 1.151 112 A CA 0.295 52.296 52.037 -0.059 0.000 0.735 112 A CB 0.011 18.997 19.000 -0.023 0.000 0.802 112 A HN 0.031 nan 8.150 nan 0.000 0.467 113 R N 0.000 120.386 120.500 -0.190 0.000 2.786 113 R HA 0.000 4.340 4.340 0.000 0.000 0.208 113 R CA 0.000 55.978 56.100 -0.204 0.000 0.921 113 R CB 0.000 30.139 30.300 -0.268 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535