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 2dsp_1_B DATA FIRST_RESID 1 DATA SEQUENCE DEAIHcPPcS EEKLARcRPP VGcEELVREP GcGccATcAL GLGMPcGVYT DATA SEQUENCE PRcGSGLRcY PPXGVEKPLH TLMHGQGVcM ELAEIEAIQE SL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 E N 0.402 120.604 120.200 0.004 0.000 2.254 2 E HA 0.914 5.248 4.350 -0.027 0.000 0.258 2 E C -0.473 176.125 176.600 -0.002 0.000 1.033 2 E CA -1.229 55.173 56.400 0.003 0.000 0.893 2 E CB 2.031 31.745 29.700 0.022 0.000 1.204 2 E HN 0.219 nan 8.360 nan 0.000 0.425 3 A N 1.603 124.413 122.820 -0.018 0.000 2.294 3 A HA 0.213 4.516 4.320 -0.027 0.000 0.309 3 A C -1.171 176.325 177.584 -0.146 0.000 1.002 3 A CA -0.706 51.286 52.037 -0.074 0.000 1.043 3 A CB 0.071 19.052 19.000 -0.030 0.000 1.358 3 A HN 0.309 nan 8.150 nan 0.000 0.361 4 I N 4.387 124.843 120.570 -0.190 0.000 2.379 4 I HA 0.313 4.467 4.170 -0.027 0.000 0.290 4 I C 0.248 176.188 176.117 -0.295 0.000 1.063 4 I CA 0.371 61.578 61.300 -0.155 0.000 1.351 4 I CB -0.287 37.662 38.000 -0.086 0.000 1.410 4 I HN 0.558 nan 8.210 nan 0.000 0.505 5 H N 3.890 122.962 119.070 0.003 0.000 2.731 5 H HA 0.330 4.870 4.556 -0.027 0.000 0.368 5 H C -0.420 174.911 175.328 0.005 0.000 1.168 5 H CA -0.552 55.498 56.048 0.003 0.000 1.181 5 H CB 2.156 31.919 29.762 0.003 0.000 1.743 5 H HN 0.538 nan 8.280 nan 0.000 0.547 6 c N 3.609 122.300 118.600 0.152 0.000 2.702 6 c HA 0.042 4.595 4.570 -0.027 0.000 0.411 6 c C -1.297 172.838 174.090 0.075 0.000 1.286 6 c CA -0.701 55.679 56.329 0.086 0.000 1.979 6 c CB -0.696 41.854 42.510 0.066 0.000 2.728 6 c HN 0.550 nan 8.230 nan 0.000 0.652 7 P HA 0.179 nan 4.420 nan 0.000 0.269 7 P C -2.369 174.944 177.300 0.023 0.000 1.209 7 P CA -0.646 62.474 63.100 0.034 0.000 0.776 7 P CB -0.402 31.314 31.700 0.027 0.000 0.876 8 P HA 0.091 nan 4.420 nan 0.000 0.271 8 P C -0.342 176.961 177.300 0.004 0.000 1.216 8 P CA -0.179 62.921 63.100 0.000 0.000 0.776 8 P CB 0.419 32.114 31.700 -0.008 0.000 0.881 9 c N 2.429 121.031 118.600 0.003 0.000 2.637 9 c HA 0.296 4.849 4.570 -0.027 0.000 0.418 9 c C 1.465 175.556 174.090 0.002 0.000 1.319 9 c CA -0.020 56.312 56.329 0.004 0.000 1.949 9 c CB -0.646 41.867 42.510 0.004 0.000 2.639 9 c HN 0.677 nan 8.230 nan 0.000 0.594 10 S N 1.715 117.417 115.700 0.003 0.000 2.654 10 S HA 0.571 5.025 4.470 -0.027 0.000 0.283 10 S C 0.871 175.472 174.600 0.002 0.000 1.180 10 S CA 0.170 58.371 58.200 0.002 0.000 1.021 10 S CB 1.295 64.497 63.200 0.003 0.000 1.018 10 S HN 0.867 nan 8.310 nan 0.000 0.532 11 E N 1.157 121.358 120.200 0.001 0.000 2.085 11 E HA -0.094 4.239 4.350 -0.027 0.000 0.194 11 E C 2.235 178.836 176.600 0.002 0.000 0.994 11 E CA 2.231 58.632 56.400 0.001 0.000 0.801 11 E CB -2.029 nan 29.700 nan 0.000 0.743 11 E HN 1.024 nan 8.360 nan 0.000 0.453 12 E N 0.445 120.646 120.200 0.002 0.000 2.038 12 E HA -0.182 4.152 4.350 -0.027 0.000 0.195 12 E C 2.508 179.110 176.600 0.004 0.000 1.000 12 E CA 3.081 59.483 56.400 0.003 0.000 0.803 12 E CB -1.380 28.321 29.700 0.003 0.000 0.750 12 E HN 0.844 nan 8.360 nan 0.000 0.448 13 K N 0.348 120.751 120.400 0.004 0.000 2.002 13 K HA 0.114 4.417 4.320 -0.027 0.000 0.209 13 K C 2.473 179.077 176.600 0.006 0.000 1.048 13 K CA 1.463 57.753 56.287 0.006 0.000 0.930 13 K CB -1.071 31.433 32.500 0.007 0.000 0.714 13 K HN 0.401 nan 8.250 nan 0.000 0.438 14 L N 0.201 121.427 121.223 0.005 0.000 2.042 14 L HA -0.140 4.184 4.340 -0.027 0.000 0.210 14 L C 3.068 179.940 176.870 0.004 0.000 1.076 14 L CA 1.291 56.133 54.840 0.005 0.000 0.749 14 L CB -0.372 41.689 42.059 0.004 0.000 0.893 14 L HN 0.485 nan 8.230 nan 0.000 0.432 15 A N 0.098 122.920 122.820 0.004 0.000 2.070 15 A HA -0.205 4.099 4.320 -0.027 0.000 0.220 15 A C 2.618 180.205 177.584 0.004 0.000 1.159 15 A CA 1.874 53.913 52.037 0.003 0.000 0.656 15 A CB -0.726 18.275 19.000 0.003 0.000 0.800 15 A HN 0.430 nan 8.150 nan 0.000 0.453 16 R N -1.004 119.498 120.500 0.004 0.000 2.119 16 R HA 0.059 4.382 4.340 -0.027 0.000 0.222 16 R C 1.149 177.452 176.300 0.005 0.000 1.088 16 R CA 0.981 57.083 56.100 0.005 0.000 0.984 16 R CB -1.997 nan 30.300 nan 0.000 0.884 16 R HN 0.558 nan 8.270 nan 0.000 0.447 17 c N 1.545 120.148 118.600 0.006 0.000 2.378 17 c HA 0.149 4.703 4.570 -0.027 0.000 0.395 17 c C 1.029 175.123 174.090 0.006 0.000 1.476 17 c CA -0.260 56.073 56.329 0.007 0.000 1.541 17 c CB -0.863 41.651 42.510 0.007 0.000 2.524 17 c HN 0.736 nan 8.230 nan 0.000 0.595 18 R N 4.286 124.790 120.500 0.007 0.000 2.202 18 R HA 0.322 4.645 4.340 -0.027 0.000 0.334 18 R C -2.468 173.836 176.300 0.006 0.000 1.036 18 R CA -1.004 55.100 56.100 0.006 0.000 0.878 18 R CB 0.438 30.741 30.300 0.006 0.000 1.067 18 R HN 0.475 nan 8.270 nan 0.000 0.457 19 P HA 0.079 nan 4.420 nan 0.000 0.261 19 P C -2.382 174.922 177.300 0.006 0.000 1.203 19 P CA -0.731 62.373 63.100 0.006 0.000 0.767 19 P CB 0.238 31.941 31.700 0.005 0.000 0.785 20 P HA 0.072 nan 4.420 nan 0.000 0.274 20 P C -0.678 176.626 177.300 0.007 0.000 1.231 20 P CA -0.274 62.831 63.100 0.008 0.000 0.790 20 P CB 0.706 32.411 31.700 0.009 0.000 0.951 21 V N 0.909 120.827 119.914 0.007 0.000 2.439 21 V HA 0.616 4.720 4.120 -0.027 0.000 0.282 21 V C 0.867 176.965 176.094 0.006 0.000 1.039 21 V CA 0.602 62.906 62.300 0.006 0.000 0.913 21 V CB 0.010 31.836 31.823 0.005 0.000 0.983 21 V HN 1.002 nan 8.190 nan 0.000 0.460 22 G N 4.348 113.152 108.800 0.005 0.000 2.182 22 G HA2 -0.203 3.740 3.960 -0.027 0.000 0.248 22 G HA3 -0.203 3.740 3.960 -0.027 0.000 0.248 22 G C 0.106 175.010 174.900 0.006 0.000 1.042 22 G CA 0.060 45.163 45.100 0.005 0.000 0.775 22 G HN 1.176 nan 8.290 nan 0.000 0.501 23 c N 0.130 118.733 118.600 0.006 0.000 2.350 23 c HA 0.491 5.044 4.570 -0.027 0.000 0.348 23 c C 1.751 175.844 174.090 0.005 0.000 1.260 23 c CA -0.577 55.755 56.329 0.006 0.000 1.966 23 c CB 1.363 43.877 42.510 0.007 0.000 2.380 23 c HN 0.601 nan 8.230 nan 0.000 0.535 24 E N 1.028 121.232 120.200 0.005 0.000 2.051 24 E HA -0.077 4.257 4.350 -0.027 0.000 0.189 24 E C 0.487 177.089 176.600 0.005 0.000 0.979 24 E CA 1.027 57.430 56.400 0.005 0.000 0.803 24 E CB 0.345 30.048 29.700 0.005 0.000 0.761 24 E HN 0.869 nan 8.360 nan 0.000 0.451 25 E N 0.052 120.256 120.200 0.005 0.000 2.343 25 E HA 0.483 4.817 4.350 -0.027 0.000 0.270 25 E C -0.938 175.666 176.600 0.006 0.000 0.895 25 E CA -0.567 55.836 56.400 0.005 0.000 0.767 25 E CB 1.570 31.273 29.700 0.005 0.000 1.248 25 E HN -0.102 nan 8.360 nan 0.000 0.440 26 L N 2.008 123.235 121.223 0.006 0.000 2.325 26 L HA 0.622 4.945 4.340 -0.027 0.000 0.279 26 L C -0.076 176.799 176.870 0.007 0.000 1.054 26 L CA -1.043 53.801 54.840 0.007 0.000 0.804 26 L CB 1.352 43.414 42.059 0.006 0.000 1.200 26 L HN 0.582 nan 8.230 nan 0.000 0.436 27 V N 0.267 120.187 119.914 0.009 0.000 3.141 27 V HA 0.599 4.703 4.120 -0.027 0.000 0.312 27 V C -0.314 175.787 176.094 0.011 0.000 1.157 27 V CA -1.206 61.100 62.300 0.009 0.000 1.041 27 V CB 1.869 33.698 31.823 0.010 0.000 1.071 27 V HN 0.764 nan 8.190 nan 0.000 0.441 28 R N 0.131 120.637 120.500 0.011 0.000 2.615 28 R HA 0.346 4.669 4.340 -0.027 0.000 0.270 28 R C 0.246 176.555 176.300 0.016 0.000 1.081 28 R CA -0.371 55.736 56.100 0.013 0.000 1.154 28 R CB 0.630 30.938 30.300 0.013 0.000 1.063 28 R HN 0.908 nan 8.270 nan 0.000 0.519 29 E N 2.298 122.509 120.200 0.019 0.000 2.436 29 E HA 0.011 4.344 4.350 -0.027 0.000 0.262 29 E C -2.119 174.497 176.600 0.027 0.000 1.063 29 E CA -1.242 55.173 56.400 0.025 0.000 0.944 29 E CB 0.361 30.078 29.700 0.027 0.000 0.950 29 E HN 0.405 nan 8.360 nan 0.000 0.444 30 P HA -0.050 nan 4.420 nan 0.000 0.267 30 P C 0.461 177.786 177.300 0.042 0.000 1.200 30 P CA 0.836 63.957 63.100 0.035 0.000 0.772 30 P CB 0.521 32.260 31.700 0.064 0.000 0.855 31 G N 1.847 110.660 108.800 0.021 0.000 2.561 31 G HA2 -0.313 3.630 3.960 -0.027 0.000 0.289 31 G HA3 -0.313 3.630 3.960 -0.027 0.000 0.289 31 G C 0.675 175.595 174.900 0.032 0.000 1.169 31 G CA 0.267 45.385 45.100 0.030 0.000 0.980 31 G HN 0.561 nan 8.290 nan 0.000 0.550 32 c N 3.204 121.828 118.600 0.041 0.000 2.780 32 c HA 0.585 5.138 4.570 -0.027 0.000 0.287 32 c C 1.826 175.936 174.090 0.033 0.000 1.288 32 c CA -0.067 56.284 56.329 0.036 0.000 1.713 32 c CB -0.876 41.657 42.510 0.038 0.000 1.955 32 c HN 1.131 nan 8.230 nan 0.000 0.613 33 G N -0.552 108.269 108.800 0.035 0.000 2.391 33 G HA2 0.166 4.109 3.960 -0.027 0.000 0.234 33 G HA3 0.166 4.109 3.960 -0.027 0.000 0.234 33 G C 0.699 175.613 174.900 0.024 0.000 1.284 33 G CA 0.015 45.133 45.100 0.030 0.000 0.873 33 G HN 0.555 nan 8.290 nan 0.000 0.549 34 c N 1.296 119.908 118.600 0.020 0.000 2.735 34 c HA 0.178 4.732 4.570 -0.027 0.000 0.271 34 c C 1.804 175.902 174.090 0.013 0.000 1.281 34 c CA -0.408 55.931 56.329 0.015 0.000 1.719 34 c CB -1.141 41.377 42.510 0.013 0.000 2.024 34 c HN 0.730 nan 8.230 nan 0.000 0.566 35 c N 0.912 119.521 118.600 0.015 0.000 2.644 35 c HA 0.715 5.269 4.570 -0.027 0.000 0.330 35 c C 0.843 174.941 174.090 0.014 0.000 1.606 35 c CA -0.440 55.897 56.329 0.013 0.000 2.115 35 c CB -0.104 42.414 42.510 0.013 0.000 1.990 35 c HN 0.602 nan 8.230 nan 0.000 0.581 36 A N 0.057 122.884 122.820 0.012 0.000 2.384 36 A HA 0.854 5.158 4.320 -0.027 0.000 0.312 36 A C -0.197 177.395 177.584 0.013 0.000 1.113 36 A CA -0.050 51.994 52.037 0.012 0.000 0.779 36 A CB 1.214 20.220 19.000 0.010 0.000 1.307 36 A HN 1.023 nan 8.150 nan 0.000 0.436 37 T N -2.395 112.168 114.554 0.014 0.000 2.831 37 T HA 0.558 4.892 4.350 -0.027 0.000 0.287 37 T C 0.006 174.714 174.700 0.012 0.000 1.070 37 T CA -0.616 61.492 62.100 0.014 0.000 1.010 37 T CB 0.489 69.368 68.868 0.017 0.000 1.264 37 T HN 0.815 nan 8.240 nan 0.000 0.532 38 c N 1.817 120.424 118.600 0.012 0.000 2.657 38 c HA 0.720 5.273 4.570 -0.027 0.000 0.404 38 c C 1.338 175.435 174.090 0.012 0.000 1.291 38 c CA -0.266 56.069 56.329 0.011 0.000 2.218 38 c CB -0.437 42.080 42.510 0.011 0.000 2.687 38 c HN 1.044 nan 8.230 nan 0.000 0.634 39 A N 3.355 126.181 122.820 0.010 0.000 2.328 39 A HA 0.544 4.847 4.320 -0.027 0.000 0.284 39 A C -0.094 177.497 177.584 0.011 0.000 1.160 39 A CA -0.339 51.704 52.037 0.011 0.000 0.818 39 A CB 0.136 19.141 19.000 0.009 0.000 1.087 39 A HN 0.869 nan 8.150 nan 0.000 0.504 40 L N 2.616 123.847 121.223 0.013 0.000 2.456 40 L HA 0.311 4.634 4.340 -0.027 0.000 0.272 40 L C 1.246 178.123 176.870 0.012 0.000 1.189 40 L CA 0.002 54.850 54.840 0.014 0.000 0.846 40 L CB 0.385 42.454 42.059 0.016 0.000 1.111 40 L HN 0.878 nan 8.230 nan 0.000 0.475 41 G N 1.447 110.254 108.800 0.012 0.000 2.642 41 G HA2 0.388 4.332 3.960 -0.027 0.000 0.291 41 G HA3 0.388 4.332 3.960 -0.027 0.000 0.291 41 G C -0.734 174.173 174.900 0.011 0.000 1.345 41 G CA -0.647 44.459 45.100 0.010 0.000 1.043 41 G HN 0.337 nan 8.290 nan 0.000 0.528 42 L N 0.546 121.774 121.223 0.009 0.000 2.513 42 L HA 0.442 4.766 4.340 -0.027 0.000 0.272 42 L C 1.738 178.615 176.870 0.012 0.000 1.187 42 L CA 1.558 56.404 54.840 0.010 0.000 0.895 42 L CB -0.191 41.872 42.059 0.006 0.000 1.147 42 L HN 2.067 nan 8.230 nan 0.000 0.483 43 G N 3.335 112.144 108.800 0.016 0.000 2.176 43 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.253 43 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.253 43 G C 0.216 175.128 174.900 0.020 0.000 0.979 43 G CA 0.341 45.452 45.100 0.018 0.000 0.641 43 G HN 0.655 nan 8.290 nan 0.000 0.530 44 M N 1.385 120.997 119.600 0.020 0.000 2.250 44 M HA 0.390 4.854 4.480 -0.027 0.000 0.344 44 M C -2.073 174.241 176.300 0.023 0.000 1.150 44 M CA -1.752 53.559 55.300 0.020 0.000 1.147 44 M CB 0.716 33.327 32.600 0.018 0.000 1.498 44 M HN -0.130 nan 8.290 nan 0.000 0.461 45 P HA 0.017 nan 4.420 nan 0.000 0.262 45 P C -1.197 176.118 177.300 0.026 0.000 1.182 45 P CA -0.239 62.877 63.100 0.026 0.000 0.761 45 P CB 0.157 31.873 31.700 0.027 0.000 0.795 46 c N 1.568 120.182 118.600 0.024 0.000 3.318 46 c HA 1.010 5.563 4.570 -0.027 0.000 0.322 46 c C 0.088 174.181 174.090 0.006 0.000 1.398 46 c CA -0.021 56.319 56.329 0.018 0.000 1.339 46 c CB 1.471 43.990 42.510 0.016 0.000 1.668 46 c HN 0.754 nan 8.230 nan 0.000 0.462 47 G N -0.065 108.730 108.800 -0.009 0.000 2.348 47 G HA2 0.474 4.417 3.960 -0.027 0.000 0.296 47 G HA3 0.474 4.417 3.960 -0.027 0.000 0.296 47 G C -0.079 174.761 174.900 -0.101 0.000 1.258 47 G CA 0.262 45.334 45.100 -0.047 0.000 0.868 47 G HN 1.290 nan 8.290 nan 0.000 0.488 48 V N -0.325 119.459 119.914 -0.217 0.000 2.490 48 V HA -0.060 4.043 4.120 -0.027 0.000 0.250 48 V C 1.760 177.539 176.094 -0.525 0.000 1.061 48 V CA 1.927 63.951 62.300 -0.459 0.000 1.064 48 V CB -0.742 30.639 31.823 -0.737 0.000 0.670 48 V HN 0.551 nan 8.190 nan 0.000 0.461 49 Y N -0.401 119.907 120.300 0.014 0.000 2.531 49 Y HA 0.243 4.777 4.550 -0.026 0.000 0.249 49 Y C 1.445 177.354 175.900 0.016 0.000 1.168 49 Y CA -0.090 58.020 58.100 0.016 0.000 1.226 49 Y CB -0.096 38.377 38.460 0.021 0.000 1.177 49 Y HN 0.278 nan 8.280 nan 0.000 0.527 50 T N -1.909 112.704 114.554 0.098 0.000 2.788 50 T HA 0.393 4.727 4.350 -0.027 0.000 0.280 50 T C -2.482 172.245 174.700 0.047 0.000 0.984 50 T CA -2.085 60.057 62.100 0.070 0.000 0.972 50 T CB 1.142 70.039 68.868 0.048 0.000 1.039 50 T HN -0.219 nan 8.240 nan 0.000 0.530 51 P HA 0.249 nan 4.420 nan 0.000 0.271 51 P C -0.165 177.146 177.300 0.017 0.000 1.233 51 P CA -0.463 62.653 63.100 0.027 0.000 0.789 51 P CB 0.347 32.061 31.700 0.024 0.000 0.951 52 R N 0.292 120.800 120.500 0.013 0.000 2.582 52 R HA 0.271 4.594 4.340 -0.027 0.000 0.271 52 R C -0.167 176.139 176.300 0.011 0.000 1.078 52 R CA -0.435 55.670 56.100 0.008 0.000 1.127 52 R CB 0.070 30.374 30.300 0.007 0.000 1.038 52 R HN 0.506 nan 8.270 nan 0.000 0.500 53 c N 1.736 120.343 118.600 0.011 0.000 2.689 53 c HA 0.205 4.759 4.570 -0.027 0.000 0.409 53 c C 1.592 175.689 174.090 0.010 0.000 1.293 53 c CA -0.636 55.701 56.329 0.013 0.000 2.136 53 c CB 0.103 42.623 42.510 0.016 0.000 2.719 53 c HN 0.881 nan 8.230 nan 0.000 0.644 54 G N 1.895 110.700 108.800 0.009 0.000 2.699 54 G HA2 0.383 4.327 3.960 -0.027 0.000 0.246 54 G HA3 0.383 4.327 3.960 -0.027 0.000 0.246 54 G C 0.288 175.192 174.900 0.006 0.000 1.219 54 G CA 0.040 45.145 45.100 0.007 0.000 0.866 54 G HN 1.119 nan 8.290 nan 0.000 0.572 55 S N -0.857 114.846 115.700 0.004 0.000 2.569 55 S HA 0.383 4.836 4.470 -0.027 0.000 0.274 55 S C 1.579 176.179 174.600 0.001 0.000 1.353 55 S CA 0.683 58.885 58.200 0.003 0.000 1.023 55 S CB 0.792 63.993 63.200 0.002 0.000 0.876 55 S HN 2.479 nan 8.310 nan 0.000 0.540 56 G N 0.878 109.677 108.800 -0.001 0.000 2.166 56 G HA2 -0.221 3.722 3.960 -0.027 0.000 0.260 56 G HA3 -0.221 3.722 3.960 -0.027 0.000 0.260 56 G C -0.196 174.701 174.900 -0.005 0.000 0.986 56 G CA 0.705 45.802 45.100 -0.005 0.000 0.683 56 G HN 0.912 nan 8.290 nan 0.000 0.527 57 L N -0.846 120.377 121.223 -0.000 0.000 2.408 57 L HA 0.683 5.006 4.340 -0.027 0.000 0.268 57 L C 0.272 177.149 176.870 0.011 0.000 0.986 57 L CA -1.042 53.800 54.840 0.003 0.000 0.820 57 L CB 2.230 44.294 42.059 0.008 0.000 1.303 57 L HN 0.180 nan 8.230 nan 0.000 0.411 58 R N 1.575 122.085 120.500 0.017 0.000 2.637 58 R HA 0.475 4.798 4.340 -0.027 0.000 0.291 58 R C -0.980 175.367 176.300 0.078 0.000 0.963 58 R CA -0.535 55.590 56.100 0.042 0.000 0.901 58 R CB 1.833 32.160 30.300 0.045 0.000 1.160 58 R HN 0.747 nan 8.270 nan 0.000 0.457 59 c N 5.110 123.755 118.600 0.075 0.000 2.627 59 c HA 0.355 4.909 4.570 -0.027 0.000 0.404 59 c C -1.014 173.161 174.090 0.142 0.000 1.340 59 c CA 0.074 56.449 56.329 0.077 0.000 1.758 59 c CB -1.068 41.456 42.510 0.023 0.000 2.501 59 c HN 0.746 nan 8.230 nan 0.000 0.588 60 Y N 6.773 127.062 120.300 -0.019 0.000 2.470 60 Y HA 0.505 5.049 4.550 -0.010 0.000 0.341 60 Y C -2.270 173.621 175.900 -0.016 0.000 1.021 60 Y CA -1.957 56.131 58.100 -0.019 0.000 1.025 60 Y CB 2.259 40.710 38.460 -0.015 0.000 1.266 60 Y HN 0.568 nan 8.280 nan 0.000 0.448 61 P HA 0.221 nan 4.420 nan 0.000 0.282 61 P C -2.623 174.677 177.300 -0.001 0.000 1.262 61 P CA -1.124 61.879 63.100 -0.161 0.000 0.773 61 P CB 0.740 32.283 31.700 -0.262 0.000 0.879 65 V N 0.382 120.297 119.914 0.002 0.000 2.999 65 V HA 0.625 4.729 4.120 -0.027 0.000 0.307 65 V C 1.468 177.555 176.094 -0.011 0.000 1.084 65 V CA 1.348 63.645 62.300 -0.006 0.000 1.155 65 V CB 0.734 32.548 31.823 -0.015 0.000 0.975 65 V HN 0.941 nan 8.190 nan 0.000 0.490 66 E N 2.631 122.826 120.200 -0.008 0.000 2.106 66 E HA -0.033 4.301 4.350 -0.027 0.000 0.192 66 E C 1.360 177.949 176.600 -0.019 0.000 0.984 66 E CA 1.651 58.046 56.400 -0.008 0.000 0.806 66 E CB -0.192 29.508 29.700 -0.001 0.000 0.750 66 E HN 0.852 nan 8.360 nan 0.000 0.458 67 K N 0.031 120.414 120.400 -0.028 0.000 2.687 67 K HA 0.262 4.565 4.320 -0.027 0.000 0.197 67 K C -2.305 174.249 176.600 -0.077 0.000 1.049 67 K CA -1.600 54.660 56.287 -0.044 0.000 1.030 67 K CB 2.213 34.693 32.500 -0.033 0.000 1.261 67 K HN 0.015 nan 8.250 nan 0.000 0.565 68 P HA -0.173 nan 4.420 nan 0.000 0.215 68 P C 1.003 178.202 177.300 -0.167 0.000 1.153 68 P CA 1.041 64.057 63.100 -0.140 0.000 0.853 68 P CB 0.300 31.902 31.700 -0.162 0.000 0.788 69 L N -1.500 119.635 121.223 -0.147 0.000 2.046 69 L HA -0.182 4.142 4.340 -0.027 0.000 0.208 69 L C 2.689 179.443 176.870 -0.194 0.000 1.077 69 L CA 1.454 56.202 54.840 -0.153 0.000 0.747 69 L CB -1.087 40.904 42.059 -0.114 0.000 0.896 69 L HN 0.160 nan 8.230 nan 0.000 0.432 70 H N -0.920 118.022 119.070 -0.214 0.000 2.495 70 H HA -0.086 4.454 4.556 -0.027 0.000 0.287 70 H C 2.392 177.405 175.328 -0.524 0.000 1.033 70 H CA 1.801 57.611 56.048 -0.397 0.000 1.307 70 H CB 0.129 29.720 29.762 -0.285 0.000 1.401 70 H HN 0.447 nan 8.280 nan 0.000 0.555 71 T N -1.030 113.376 114.554 -0.246 0.000 2.942 71 T HA -0.024 4.309 4.350 -0.027 0.000 0.265 71 T C 2.180 176.804 174.700 -0.126 0.000 1.062 71 T CA 0.309 62.328 62.100 -0.137 0.000 1.139 71 T CB -0.415 68.414 68.868 -0.066 0.000 0.883 71 T HN 0.171 nan 8.240 nan 0.000 0.468 72 L N -0.174 120.950 121.223 -0.165 0.000 2.156 72 L HA 0.042 4.365 4.340 -0.027 0.000 0.208 72 L C 2.882 179.669 176.870 -0.138 0.000 1.095 72 L CA 0.772 55.526 54.840 -0.143 0.000 0.770 72 L CB -0.446 41.513 42.059 -0.167 0.000 0.914 72 L HN 0.242 nan 8.230 nan 0.000 0.439 73 M N -0.972 118.512 119.600 -0.193 0.000 2.159 73 M HA -0.177 4.286 4.480 -0.027 0.000 0.263 73 M C 1.726 178.092 176.300 0.111 0.000 1.063 73 M CA 1.757 56.998 55.300 -0.098 0.000 1.110 73 M CB -1.310 31.208 32.600 -0.137 0.000 1.374 73 M HN 0.342 nan 8.290 nan 0.000 0.411 74 H N -0.769 118.334 119.070 0.056 0.000 2.524 74 H HA 0.338 4.883 4.556 -0.019 0.000 0.280 74 H C 1.177 176.535 175.328 0.050 0.000 1.018 74 H CA -0.003 56.083 56.048 0.064 0.000 1.165 74 H CB -0.102 29.682 29.762 0.035 0.000 1.411 74 H HN 0.604 nan 8.280 nan 0.000 0.569 75 G N 0.808 109.685 108.800 0.129 0.000 2.153 75 G HA2 -0.366 3.577 3.960 -0.027 0.000 0.252 75 G HA3 -0.366 3.577 3.960 -0.027 0.000 0.252 75 G C 0.716 175.652 174.900 0.059 0.000 0.994 75 G CA 0.574 45.723 45.100 0.081 0.000 0.698 75 G HN 0.431 nan 8.290 nan 0.000 0.521 76 Q N -0.568 119.265 119.800 0.055 0.000 2.222 76 Q HA 0.511 4.835 4.340 -0.027 0.000 0.206 76 Q C 1.532 177.539 176.000 0.012 0.000 0.877 76 Q CA 0.418 56.245 55.803 0.040 0.000 0.958 76 Q CB 0.759 29.531 28.738 0.058 0.000 1.075 76 Q HN 1.224 nan 8.270 nan 0.000 0.483 77 G N -0.021 108.779 108.800 0.000 0.000 2.557 77 G HA2 0.522 4.465 3.960 -0.027 0.000 0.292 77 G HA3 0.522 4.465 3.960 -0.027 0.000 0.292 77 G C -0.664 174.248 174.900 0.021 0.000 1.237 77 G CA -0.052 45.045 45.100 -0.005 0.000 0.978 77 G HN 0.439 nan 8.290 nan 0.000 0.498 78 V N -1.614 118.325 119.914 0.041 0.000 2.876 78 V HA 0.499 4.602 4.120 -0.027 0.000 0.312 78 V C -0.225 175.904 176.094 0.058 0.000 1.085 78 V CA -1.108 61.220 62.300 0.046 0.000 0.945 78 V CB 1.276 33.125 31.823 0.043 0.000 1.017 78 V HN 0.870 nan 8.190 nan 0.000 0.428 79 c N 7.711 126.335 118.600 0.042 0.000 2.663 79 c HA 0.439 4.992 4.570 -0.027 0.000 0.398 79 c C 0.470 174.581 174.090 0.035 0.000 1.356 79 c CA -0.157 56.196 56.329 0.039 0.000 1.629 79 c CB -1.645 40.880 42.510 0.025 0.000 2.402 79 c HN 0.840 nan 8.230 nan 0.000 0.598 80 M N 2.465 122.088 119.600 0.038 0.000 2.436 80 M HA 0.247 4.710 4.480 -0.027 0.000 0.331 80 M C 0.226 176.518 176.300 -0.013 0.000 1.135 80 M CA -0.224 55.083 55.300 0.012 0.000 0.987 80 M CB 1.614 34.217 32.600 0.006 0.000 1.687 80 M HN 0.553 nan 8.290 nan 0.000 0.445 81 E N 1.146 121.333 120.200 -0.022 0.000 2.418 81 E HA -0.013 4.321 4.350 -0.027 0.000 0.261 81 E C 0.702 177.267 176.600 -0.059 0.000 1.070 81 E CA -0.284 56.097 56.400 -0.032 0.000 0.931 81 E CB 0.968 30.652 29.700 -0.026 0.000 0.954 81 E HN 0.611 nan 8.360 nan 0.000 0.439 82 L N 1.734 122.923 121.223 -0.057 0.000 2.083 82 L HA -0.108 4.215 4.340 -0.027 0.000 0.209 82 L C 2.356 179.170 176.870 -0.093 0.000 1.083 82 L CA 2.353 57.144 54.840 -0.080 0.000 0.752 82 L CB -0.772 41.253 42.059 -0.057 0.000 0.899 82 L HN 0.775 nan 8.230 nan 0.000 0.433 83 A N -1.142 121.638 122.820 -0.068 0.000 1.933 83 A HA -0.274 4.030 4.320 -0.027 0.000 0.218 83 A C 2.329 179.867 177.584 -0.077 0.000 1.175 83 A CA 1.910 53.910 52.037 -0.062 0.000 0.628 83 A CB -0.588 18.387 19.000 -0.042 0.000 0.814 83 A HN 0.564 nan 8.150 nan 0.000 0.444 84 E N -0.225 119.925 120.200 -0.083 0.000 2.072 84 E HA -0.138 4.196 4.350 -0.027 0.000 0.190 84 E C 1.894 178.400 176.600 -0.157 0.000 0.982 84 E CA 1.043 57.389 56.400 -0.089 0.000 0.803 84 E CB -0.205 29.457 29.700 -0.063 0.000 0.755 84 E HN 0.663 nan 8.360 nan 0.000 0.453 85 I N 1.271 121.688 120.570 -0.255 0.000 2.163 85 I HA -0.290 3.864 4.170 -0.027 0.000 0.243 85 I C 2.693 178.600 176.117 -0.350 0.000 1.085 85 I CA 1.553 62.545 61.300 -0.513 0.000 1.347 85 I CB -0.351 37.276 38.000 -0.622 0.000 1.044 85 I HN 0.237 nan 8.210 nan 0.000 0.408 86 E N 1.104 121.180 120.200 -0.207 0.000 2.085 86 E HA -0.264 4.069 4.350 -0.027 0.000 0.194 86 E C 2.273 178.820 176.600 -0.088 0.000 0.994 86 E CA 1.328 57.653 56.400 -0.125 0.000 0.801 86 E CB -0.046 29.603 29.700 -0.085 0.000 0.743 86 E HN 0.501 nan 8.360 nan 0.000 0.453 87 A N 1.013 123.783 122.820 -0.082 0.000 1.908 87 A HA -0.189 4.115 4.320 -0.027 0.000 0.218 87 A C 2.134 179.695 177.584 -0.038 0.000 1.181 87 A CA 1.502 53.508 52.037 -0.050 0.000 0.627 87 A CB -0.621 18.354 19.000 -0.042 0.000 0.818 87 A HN 0.325 nan 8.150 nan 0.000 0.445 88 I N 0.294 120.832 120.570 -0.053 0.000 2.142 88 I HA -0.337 3.816 4.170 -0.027 0.000 0.240 88 I C 2.912 179.043 176.117 0.023 0.000 1.078 88 I CA 1.782 63.082 61.300 -0.001 0.000 1.343 88 I CB -0.642 37.382 38.000 0.040 0.000 1.046 88 I HN 0.600 nan 8.210 nan 0.000 0.405 89 Q N 1.074 120.873 119.800 -0.002 0.000 2.170 89 Q HA -0.222 4.101 4.340 -0.027 0.000 0.203 89 Q C 1.599 177.610 176.000 0.019 0.000 0.976 89 Q CA 1.474 57.301 55.803 0.040 0.000 0.858 89 Q CB -0.535 28.227 28.738 0.039 0.000 0.907 89 Q HN 0.564 nan 8.270 nan 0.000 0.433 90 E N 1.011 121.210 120.200 -0.003 0.000 2.478 90 E HA -0.078 4.256 4.350 -0.027 0.000 0.198 90 E C 1.586 178.188 176.600 0.004 0.000 1.046 90 E CA 0.960 57.359 56.400 -0.002 0.000 0.870 90 E CB 0.215 29.908 29.700 -0.012 0.000 0.818 90 E HN 0.534 nan 8.360 nan 0.000 0.527 91 S N -0.619 115.087 115.700 0.010 0.000 2.524 91 S HA 0.135 4.589 4.470 -0.027 0.000 0.215 91 S C 0.752 175.363 174.600 0.018 0.000 0.986 91 S CA -0.371 57.836 58.200 0.013 0.000 0.911 91 S CB 0.256 63.464 63.200 0.013 0.000 0.805 91 S HN -0.029 nan 8.310 nan 0.000 0.501 92 L N 0.000 121.238 121.223 0.025 0.000 2.949 92 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 92 L CA 0.000 54.855 54.840 0.026 0.000 0.813 92 L CB 0.000 42.082 42.059 0.038 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502