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 3i9d_1_M DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 4 I N 3.225 123.795 120.570 -0.001 0.000 2.354 4 I HA 0.319 4.489 4.170 0.000 0.000 0.286 4 I C -0.374 175.742 176.117 -0.001 0.000 1.007 4 I CA -0.570 60.729 61.300 -0.001 0.000 1.167 4 I CB 1.509 39.508 38.000 -0.002 0.000 1.320 4 I HN 0.118 nan 8.210 nan 0.000 0.458 5 R N 6.946 127.445 120.500 -0.002 0.000 2.486 5 R HA 0.756 5.096 4.340 0.000 0.000 0.286 5 R C -1.186 175.113 176.300 -0.003 0.000 0.999 5 R CA -0.623 55.476 56.100 -0.001 0.000 0.993 5 R CB 1.413 31.712 30.300 -0.001 0.000 1.084 5 R HN 0.656 nan 8.270 nan 0.000 0.487 6 I N -0.054 120.514 120.570 -0.003 0.000 2.497 6 I HA 0.360 4.530 4.170 0.000 0.000 0.284 6 I C -1.075 175.040 176.117 -0.004 0.000 1.060 6 I CA -0.596 60.701 61.300 -0.004 0.000 1.071 6 I CB 2.038 40.035 38.000 -0.005 0.000 1.216 6 I HN 0.423 nan 8.210 nan 0.000 0.442 7 K N 6.955 127.351 120.400 -0.006 0.000 2.184 7 K HA 0.449 4.769 4.320 0.000 0.000 0.259 7 K C -0.873 175.720 176.600 -0.011 0.000 1.119 7 K CA -0.316 55.968 56.287 -0.006 0.000 0.991 7 K CB 0.560 33.056 32.500 -0.007 0.000 1.522 7 K HN 0.648 nan 8.250 nan 0.000 0.405 8 L N 4.535 125.753 121.223 -0.008 0.000 2.312 8 L HA 0.258 4.598 4.340 0.000 0.000 0.287 8 L C 0.508 177.372 176.870 -0.011 0.000 1.091 8 L CA -0.072 54.760 54.840 -0.014 0.000 0.846 8 L CB 0.145 42.198 42.059 -0.011 0.000 1.219 8 L HN 0.412 nan 8.230 nan 0.000 0.439 9 R N 1.627 122.109 120.500 -0.031 0.000 3.055 9 R HA 0.928 5.268 4.340 0.000 0.000 0.231 9 R C 0.005 176.254 176.300 -0.086 0.000 1.443 9 R CA -0.628 55.452 56.100 -0.033 0.000 1.063 9 R CB 1.876 32.149 30.300 -0.045 0.000 1.514 9 R HN 0.662 nan 8.270 nan 0.000 0.510 10 G N -0.865 107.857 108.800 -0.131 0.000 2.352 10 G HA2 0.058 4.018 3.960 0.000 0.000 0.283 10 G HA3 0.058 4.018 3.960 0.000 0.000 0.283 10 G C -0.735 174.066 174.900 -0.166 0.000 1.308 10 G CA -0.779 44.148 45.100 -0.288 0.000 0.892 10 G HN 0.453 nan 8.290 nan 0.000 0.504 11 F N -0.426 119.593 119.950 0.115 0.000 2.482 11 F HA 0.314 4.841 4.527 0.000 0.000 0.278 11 F C 1.151 177.052 175.800 0.169 0.000 0.969 11 F CA 0.154 58.249 58.000 0.159 0.000 1.223 11 F CB 0.478 39.541 39.000 0.104 0.000 1.140 11 F HN 0.293 nan 8.300 nan 0.000 0.672 12 D N 1.098 121.660 120.400 0.270 0.000 2.367 12 D HA -0.056 4.584 4.640 0.000 0.000 0.255 12 D C 1.366 177.634 176.300 -0.052 0.000 1.300 12 D CA 0.221 54.286 54.000 0.108 0.000 0.959 12 D CB -0.031 40.800 40.800 0.052 0.000 1.064 12 D HN 0.380 nan 8.370 nan 0.000 0.509 13 H N 3.060 121.989 119.070 -0.234 0.000 2.489 13 H HA -0.092 4.464 4.556 0.000 0.000 0.293 13 H C 1.263 176.463 175.328 -0.213 0.000 1.066 13 H CA 0.982 56.742 56.048 -0.480 0.000 1.305 13 H CB 0.222 29.443 29.762 -0.902 0.000 1.386 13 H HN 0.302 nan 8.280 nan 0.000 0.551 14 K N 0.930 120.799 120.400 -0.884 0.000 2.283 14 K HA -0.074 4.246 4.320 0.000 0.000 0.202 14 K C 2.099 178.528 176.600 -0.286 0.000 1.048 14 K CA 1.590 57.489 56.287 -0.647 0.000 0.948 14 K CB 0.224 32.450 32.500 -0.455 0.000 0.742 14 K HN 0.573 nan 8.250 nan 0.000 0.458 15 T N -2.079 112.355 114.554 -0.201 0.000 3.071 15 T HA 0.014 4.364 4.350 0.000 0.000 0.239 15 T C 1.593 176.239 174.700 -0.090 0.000 0.997 15 T CA -0.162 61.871 62.100 -0.112 0.000 1.134 15 T CB -0.301 68.524 68.868 -0.071 0.000 0.928 15 T HN 0.059 nan 8.240 nan 0.000 0.453 16 L N 1.710 122.878 121.223 -0.091 0.000 2.261 16 L HA -0.062 4.278 4.340 0.000 0.000 0.216 16 L C 1.480 178.317 176.870 -0.055 0.000 1.114 16 L CA 2.191 56.992 54.840 -0.065 0.000 0.777 16 L CB -0.972 41.052 42.059 -0.057 0.000 0.910 16 L HN 0.309 nan 8.230 nan 0.000 0.440 17 D N -0.854 119.503 120.400 -0.073 0.000 2.366 17 D HA 0.068 4.708 4.640 0.000 0.000 0.205 17 D C 1.963 178.238 176.300 -0.042 0.000 1.022 17 D CA 0.872 54.845 54.000 -0.045 0.000 0.868 17 D CB 0.709 41.487 40.800 -0.036 0.000 0.953 17 D HN 0.363 nan 8.370 nan 0.000 0.514 18 A N 0.224 123.010 122.820 -0.057 0.000 1.898 18 A HA -0.071 4.249 4.320 0.000 0.000 0.214 18 A C 2.226 179.790 177.584 -0.033 0.000 1.183 18 A CA 1.770 53.780 52.037 -0.046 0.000 0.622 18 A CB -0.510 18.457 19.000 -0.055 0.000 0.824 18 A HN 0.279 nan 8.150 nan 0.000 0.444 19 S N -0.468 115.212 115.700 -0.034 0.000 2.496 19 S HA 0.316 4.786 4.470 0.000 0.000 0.224 19 S C 1.724 176.311 174.600 -0.021 0.000 0.996 19 S CA 0.795 58.979 58.200 -0.025 0.000 0.927 19 S CB -0.125 63.059 63.200 -0.027 0.000 0.774 19 S HN 0.743 nan 8.310 nan 0.000 0.524 20 A N 0.925 123.732 122.820 -0.021 0.000 2.169 20 A HA 0.201 4.521 4.320 0.000 0.000 0.212 20 A C 2.033 179.611 177.584 -0.010 0.000 1.153 20 A CA 0.700 52.729 52.037 -0.014 0.000 0.756 20 A CB -0.383 18.610 19.000 -0.011 0.000 0.813 20 A HN 0.588 nan 8.150 nan 0.000 0.471 21 Q N -0.885 118.908 119.800 -0.012 0.000 2.319 21 Q HA 0.065 4.405 4.340 0.000 0.000 0.209 21 Q C 1.791 177.785 176.000 -0.009 0.000 0.884 21 Q CA 0.260 56.058 55.803 -0.009 0.000 0.938 21 Q CB 0.156 28.889 28.738 -0.010 0.000 1.098 21 Q HN 0.420 nan 8.270 nan 0.000 0.517 22 K N 1.012 121.406 120.400 -0.011 0.000 2.168 22 K HA 0.034 4.354 4.320 0.000 0.000 0.201 22 K C 1.642 178.237 176.600 -0.008 0.000 1.049 22 K CA 0.666 56.946 56.287 -0.010 0.000 0.974 22 K CB -0.116 32.377 32.500 -0.012 0.000 0.792 22 K HN 0.295 nan 8.250 nan 0.000 0.463 23 I N 1.751 122.315 120.570 -0.009 0.000 2.657 23 I HA -0.212 3.958 4.170 0.000 0.000 0.261 23 I C 2.011 178.125 176.117 -0.005 0.000 1.212 23 I CA 0.573 61.868 61.300 -0.007 0.000 1.453 23 I CB -0.075 37.920 38.000 -0.008 0.000 1.092 23 I HN -0.134 nan 8.210 nan 0.000 0.452 24 V N 0.349 120.260 119.914 -0.005 0.000 2.535 24 V HA -0.130 3.990 4.120 0.000 0.000 0.246 24 V C 2.100 178.192 176.094 -0.003 0.000 1.045 24 V CA 1.424 63.723 62.300 -0.003 0.000 1.058 24 V CB -0.439 31.383 31.823 -0.002 0.000 0.689 24 V HN 0.410 nan 8.190 nan 0.000 0.461 25 E N 0.593 120.790 120.200 -0.004 0.000 2.318 25 E HA 0.131 4.481 4.350 0.000 0.000 0.193 25 E C 1.875 178.473 176.600 -0.004 0.000 0.998 25 E CA 0.770 57.168 56.400 -0.004 0.000 0.859 25 E CB -0.021 29.677 29.700 -0.004 0.000 0.812 25 E HN 0.533 nan 8.360 nan 0.000 0.492 26 A N 0.540 123.358 122.820 -0.004 0.000 2.302 26 A HA 0.405 4.725 4.320 0.000 0.000 0.219 26 A C 1.583 179.164 177.584 -0.004 0.000 1.243 26 A CA 0.698 52.733 52.037 -0.004 0.000 0.856 26 A CB 0.010 19.007 19.000 -0.005 0.000 0.893 26 A HN 0.231 nan 8.150 nan 0.000 0.491 27 A N -0.085 122.733 122.820 -0.003 0.000 2.016 27 A HA 0.214 4.534 4.320 0.000 0.000 0.202 27 A C 1.821 179.404 177.584 -0.002 0.000 1.632 27 A CA 0.240 52.276 52.037 -0.003 0.000 0.891 27 A CB -0.139 18.859 19.000 -0.002 0.000 1.103 27 A HN 0.335 nan 8.150 nan 0.000 0.547 28 R N -0.151 120.348 120.500 -0.002 0.000 2.303 28 R HA -0.035 4.305 4.340 0.000 0.000 0.225 28 R C 1.274 177.573 176.300 -0.002 0.000 1.114 28 R CA 1.127 57.226 56.100 -0.001 0.000 1.007 28 R CB -0.161 30.139 30.300 -0.001 0.000 0.861 28 R HN 0.368 nan 8.270 nan 0.000 0.471 29 R N 0.584 121.083 120.500 -0.002 0.000 2.997 29 R HA 0.056 4.396 4.340 0.000 0.000 0.358 29 R C -0.557 175.741 176.300 -0.002 0.000 1.191 29 R CA 0.213 56.312 56.100 -0.002 0.000 1.113 29 R CB 0.478 30.776 30.300 -0.002 0.000 1.433 29 R HN 0.135 nan 8.270 nan 0.000 0.584 30 S N -2.453 113.246 115.700 -0.002 0.000 3.868 30 S HA 0.224 4.694 4.470 0.000 0.000 0.115 30 S C -0.113 174.486 174.600 -0.002 0.000 0.838 30 S CA -0.304 57.894 58.200 -0.002 0.000 0.958 30 S CB 0.101 63.300 63.200 -0.002 0.000 1.035 30 S HN 0.534 nan 8.310 nan 0.000 0.700 31 G N 0.851 109.650 108.800 -0.002 0.000 2.344 31 G HA2 0.626 4.586 3.960 0.000 0.000 0.282 31 G HA3 0.626 4.586 3.960 0.000 0.000 0.282 31 G C -1.019 173.881 174.900 -0.001 0.000 1.281 31 G CA -0.011 45.088 45.100 -0.001 0.000 0.877 31 G HN 1.303 nan 8.290 nan 0.000 0.494 32 A N -0.429 122.391 122.820 -0.001 0.000 2.310 32 A HA 0.711 5.031 4.320 0.000 0.000 0.299 32 A C 0.653 178.237 177.584 -0.001 0.000 1.147 32 A CA 0.073 52.110 52.037 -0.001 0.000 0.818 32 A CB 0.109 19.109 19.000 -0.001 0.000 1.096 32 A HN 0.928 nan 8.150 nan 0.000 0.495 33 Q N -0.608 119.192 119.800 -0.000 0.000 2.948 33 Q HA -0.030 4.310 4.340 0.000 0.000 0.373 33 Q C -0.645 175.355 176.000 -0.000 0.000 1.387 33 Q CA 0.899 56.702 55.803 -0.000 0.000 0.776 33 Q CB -0.148 28.590 28.738 0.000 0.000 1.351 33 Q HN 0.508 nan 8.270 nan 0.000 0.599 34 V N 1.102 121.016 119.914 0.000 0.000 2.841 34 V HA 0.297 4.417 4.120 0.000 0.000 0.310 34 V C -0.349 175.746 176.094 0.001 0.000 1.090 34 V CA -0.692 61.608 62.300 0.000 0.000 0.930 34 V CB 2.268 34.091 31.823 -0.000 0.000 1.014 34 V HN 0.874 nan 8.190 nan 0.000 0.425 35 S N 2.339 118.040 115.700 0.001 0.000 2.416 35 S HA 0.515 4.985 4.470 0.000 0.000 0.287 35 S C 0.669 175.271 174.600 0.003 0.000 1.139 35 S CA -0.051 58.151 58.200 0.002 0.000 1.058 35 S CB 0.674 63.876 63.200 0.002 0.000 0.967 35 S HN 1.457 nan 8.310 nan 0.000 0.495 36 G N 3.809 112.611 108.800 0.003 0.000 2.852 36 G HA2 0.178 4.138 3.960 0.000 0.000 0.228 36 G HA3 0.178 4.138 3.960 0.000 0.000 0.228 36 G C -2.634 172.270 174.900 0.006 0.000 1.227 36 G CA -0.954 44.148 45.100 0.004 0.000 0.854 36 G HN 0.594 nan 8.290 nan 0.000 0.573 37 P HA 0.079 nan 4.420 nan 0.000 0.257 37 P C 0.260 177.568 177.300 0.013 0.000 1.189 37 P CA 0.370 63.476 63.100 0.009 0.000 0.780 37 P CB 0.105 31.811 31.700 0.009 0.000 0.772 38 I N 3.021 123.599 120.570 0.014 0.000 2.291 38 I HA 0.414 4.584 4.170 0.000 0.000 0.290 38 I C -2.329 173.802 176.117 0.024 0.000 1.050 38 I CA -3.092 58.218 61.300 0.016 0.000 1.245 38 I CB 1.301 39.308 38.000 0.012 0.000 1.405 38 I HN 0.111 nan 8.210 nan 0.000 0.478 39 P HA 0.163 nan 4.420 nan 0.000 0.267 39 P C -0.283 177.041 177.300 0.040 0.000 1.328 39 P CA 0.098 63.226 63.100 0.046 0.000 0.990 39 P CB 0.675 32.405 31.700 0.050 0.000 1.168 40 L N 5.974 127.221 121.223 0.041 0.000 2.453 40 L HA 0.301 4.641 4.340 0.000 0.000 0.261 40 L C -1.361 175.523 176.870 0.024 0.000 1.179 40 L CA -2.060 52.796 54.840 0.027 0.000 0.813 40 L CB 0.034 42.106 42.059 0.022 0.000 1.110 40 L HN 0.201 nan 8.230 nan 0.000 0.466 41 P HA 0.057 nan 4.420 nan 0.000 0.271 41 P C -0.586 176.694 177.300 -0.032 0.000 1.216 41 P CA -0.241 62.850 63.100 -0.014 0.000 0.771 41 P CB 0.567 32.257 31.700 -0.016 0.000 0.864 42 T N 3.788 118.293 114.554 -0.081 0.000 2.898 42 T HA 0.184 4.534 4.350 0.000 0.000 0.301 42 T C 0.778 175.426 174.700 -0.086 0.000 1.049 42 T CA -0.352 61.666 62.100 -0.137 0.000 1.095 42 T CB 0.247 68.909 68.868 -0.343 0.000 0.976 42 T HN 0.252 nan 8.240 nan 0.000 0.539 43 R N 2.330 122.795 120.500 -0.058 0.000 2.790 43 R HA 0.328 4.668 4.340 0.000 0.000 0.274 43 R C -0.591 175.696 176.300 -0.021 0.000 1.334 43 R CA -0.357 55.727 56.100 -0.025 0.000 1.543 43 R CB -0.179 30.124 30.300 0.006 0.000 1.154 43 R HN 0.387 nan 8.270 nan 0.000 0.601 44 V N 2.597 122.477 119.914 -0.057 0.000 2.999 44 V HA 0.129 4.249 4.120 0.000 0.000 0.307 44 V C 0.978 177.034 176.094 -0.063 0.000 1.084 44 V CA 0.074 62.332 62.300 -0.070 0.000 1.155 44 V CB 0.491 32.251 31.823 -0.106 0.000 0.975 44 V HN 0.363 nan 8.190 nan 0.000 0.490 45 R N 3.288 123.732 120.500 -0.093 0.000 2.483 45 R HA 0.539 4.879 4.340 0.000 0.000 0.303 45 R C -0.725 175.330 176.300 -0.409 0.000 0.987 45 R CA -0.576 55.450 56.100 -0.124 0.000 0.881 45 R CB 2.032 32.346 30.300 0.023 0.000 1.177 45 R HN 0.707 nan 8.270 nan 0.000 0.451 46 R N 2.563 122.790 120.500 -0.455 0.000 2.740 46 R HA 0.611 4.951 4.340 0.000 0.000 0.282 46 R C -0.954 174.977 176.300 -0.615 0.000 0.969 46 R CA -0.723 54.933 56.100 -0.740 0.000 0.918 46 R CB 1.650 31.707 30.300 -0.406 0.000 1.175 46 R HN 0.351 nan 8.270 nan 0.000 0.464 47 F N -1.536 118.435 119.950 0.035 0.000 2.588 47 F HA 0.431 4.958 4.527 0.000 0.000 0.318 47 F C -0.707 175.121 175.800 0.046 0.000 1.155 47 F CA -1.038 56.991 58.000 0.049 0.000 0.967 47 F CB 1.475 40.518 39.000 0.070 0.000 1.236 47 F HN 0.161 nan 8.300 nan 0.000 0.455 48 T N 2.935 117.621 114.554 0.219 0.000 2.823 48 T HA 0.796 5.146 4.350 0.000 0.000 0.279 48 T C -0.786 173.945 174.700 0.052 0.000 0.998 48 T CA -0.626 61.543 62.100 0.114 0.000 0.994 48 T CB 2.037 70.946 68.868 0.068 0.000 0.960 48 T HN 0.605 nan 8.240 nan 0.000 0.448 49 V N 2.901 122.803 119.914 -0.020 0.000 3.188 49 V HA 0.434 4.554 4.120 0.000 0.000 0.305 49 V C -0.949 175.119 176.094 -0.043 0.000 1.232 49 V CA -1.144 61.150 62.300 -0.010 0.000 1.043 49 V CB 2.328 34.170 31.823 0.031 0.000 1.068 49 V HN 0.730 nan 8.190 nan 0.000 0.439 50 I N 2.441 123.003 120.570 -0.013 0.000 2.533 50 I HA 0.257 4.427 4.170 0.000 0.000 0.284 50 I C 1.685 177.812 176.117 0.017 0.000 1.109 50 I CA 0.493 61.791 61.300 -0.002 0.000 1.412 50 I CB 0.013 38.027 38.000 0.022 0.000 1.396 50 I HN 0.705 nan 8.210 nan 0.000 0.543 51 R N 3.868 124.371 120.500 0.004 0.000 2.096 51 R HA -0.130 4.210 4.340 0.000 0.000 0.240 51 R C 1.333 177.667 176.300 0.056 0.000 1.139 51 R CA 1.527 57.639 56.100 0.020 0.000 0.952 51 R CB -0.230 30.070 30.300 -0.001 0.000 0.854 51 R HN 0.860 nan 8.270 nan 0.000 0.436 52 G N -0.173 108.679 108.800 0.086 0.000 2.621 52 G HA2 0.145 4.105 3.960 0.000 0.000 0.271 52 G HA3 0.145 4.105 3.960 0.000 0.000 0.271 52 G C -1.715 173.275 174.900 0.149 0.000 1.236 52 G CA -0.857 44.328 45.100 0.142 0.000 0.958 52 G HN 0.139 nan 8.290 nan 0.000 0.512 53 P HA 0.168 nan 4.420 nan 0.000 0.242 53 P C 0.914 178.356 177.300 0.237 0.000 1.176 53 P CA 0.220 63.418 63.100 0.164 0.000 0.859 53 P CB 0.551 32.331 31.700 0.133 0.000 1.010 54 F N 1.818 121.798 119.950 0.050 0.000 2.324 54 F HA 0.367 4.894 4.527 0.000 0.000 0.260 54 F C 0.041 175.783 175.800 -0.098 0.000 1.073 54 F CA 0.718 58.704 58.000 -0.023 0.000 1.073 54 F CB 0.043 39.022 39.000 -0.036 0.000 1.114 54 F HN -0.355 nan 8.300 nan 0.000 0.588 55 K N 0.265 120.494 120.400 -0.285 0.000 2.731 55 K HA 0.269 4.589 4.320 0.000 0.000 0.257 55 K C -1.601 174.597 176.600 -0.669 0.000 1.032 55 K CA -0.310 55.697 56.287 -0.466 0.000 0.983 55 K CB 1.043 33.190 32.500 -0.587 0.000 1.248 55 K HN 0.276 nan 8.250 nan 0.000 0.484 56 H N 1.971 121.028 119.070 -0.022 0.000 3.186 56 H HA 0.091 4.647 4.556 0.000 0.000 0.219 56 H C 0.665 175.977 175.328 -0.026 0.000 1.393 56 H CA -0.515 55.528 56.048 -0.009 0.000 1.183 56 H CB 0.590 30.361 29.762 0.014 0.000 2.346 56 H HN 0.379 nan 8.280 nan 0.000 0.535 57 K N 0.906 121.310 120.400 0.008 0.000 2.097 57 K HA -0.187 4.133 4.320 0.000 0.000 0.223 57 K C 0.326 176.923 176.600 -0.004 0.000 1.049 57 K CA 1.670 57.949 56.287 -0.012 0.000 0.956 57 K CB -0.094 32.386 32.500 -0.035 0.000 0.746 57 K HN 0.515 nan 8.250 nan 0.000 0.461 58 D N -0.321 120.082 120.400 0.005 0.000 2.377 58 D HA 0.012 4.652 4.640 0.000 0.000 0.245 58 D C -0.103 176.192 176.300 -0.008 0.000 1.196 58 D CA 0.243 54.237 54.000 -0.009 0.000 0.962 58 D CB 0.669 41.466 40.800 -0.005 0.000 1.127 58 D HN 0.248 nan 8.370 nan 0.000 0.471 59 S N -0.033 115.646 115.700 -0.035 0.000 3.471 59 S HA -0.173 4.297 4.470 0.000 0.000 0.577 59 S C -0.349 174.215 174.600 -0.061 0.000 0.626 59 S CA 0.497 58.669 58.200 -0.047 0.000 1.399 59 S CB -0.454 62.729 63.200 -0.028 0.000 0.984 59 S HN 0.489 nan 8.310 nan 0.000 0.905 60 R N 2.297 122.727 120.500 -0.117 0.000 3.150 60 R HA 0.795 5.135 4.340 0.000 0.000 0.236 60 R C -0.500 175.678 176.300 -0.204 0.000 1.469 60 R CA -1.091 54.923 56.100 -0.143 0.000 1.045 60 R CB 0.778 30.973 30.300 -0.175 0.000 1.481 60 R HN 0.607 nan 8.270 nan 0.000 0.506 61 E N 0.823 120.873 120.200 -0.250 0.000 2.321 61 E HA 0.260 4.610 4.350 0.000 0.000 0.278 61 E C -1.807 174.540 176.600 -0.423 0.000 0.902 61 E CA -0.595 55.626 56.400 -0.298 0.000 0.758 61 E CB 1.805 31.377 29.700 -0.213 0.000 1.213 61 E HN 0.735 nan 8.360 nan 0.000 0.426 62 H N 1.737 120.496 119.070 -0.517 0.000 2.806 62 H HA 0.579 5.135 4.556 0.000 0.000 0.367 62 H C -1.199 173.814 175.328 -0.524 0.000 1.136 62 H CA -1.042 54.693 56.048 -0.522 0.000 1.178 62 H CB 1.034 30.663 29.762 -0.221 0.000 1.718 62 H HN 0.158 nan 8.280 nan 0.000 0.540 63 F N 0.136 120.250 119.950 0.274 0.000 2.631 63 F HA 0.402 4.929 4.527 0.000 0.000 0.350 63 F C 0.174 175.795 175.800 -0.298 0.000 1.080 63 F CA -1.121 56.976 58.000 0.161 0.000 1.026 63 F CB 1.511 40.781 39.000 0.449 0.000 1.347 63 F HN 0.719 nan 8.300 nan 0.000 0.501 64 E N 0.107 120.314 120.200 0.013 0.000 2.359 64 E HA 0.696 5.046 4.350 0.000 0.000 0.266 64 E C -1.840 174.754 176.600 -0.009 0.000 0.920 64 E CA -1.124 55.121 56.400 -0.258 0.000 0.788 64 E CB 2.717 32.314 29.700 -0.172 0.000 1.279 64 E HN 0.481 nan 8.360 nan 0.000 0.438 65 L N 1.504 122.691 121.223 -0.060 0.000 2.490 65 L HA 0.355 4.695 4.340 0.000 0.000 0.256 65 L C -1.208 175.672 176.870 0.017 0.000 1.089 65 L CA -0.351 54.492 54.840 0.004 0.000 0.916 65 L CB 0.859 42.980 42.059 0.103 0.000 1.188 65 L HN 0.532 nan 8.230 nan 0.000 0.476 66 R N 2.446 122.979 120.500 0.056 0.000 2.325 66 R HA 0.279 4.619 4.340 0.000 0.000 0.323 66 R C -0.182 176.269 176.300 0.251 0.000 1.177 66 R CA -0.218 55.922 56.100 0.067 0.000 1.018 66 R CB 0.025 30.304 30.300 -0.035 0.000 1.070 66 R HN 0.465 nan 8.270 nan 0.000 0.495 67 T N 3.805 118.517 114.554 0.264 0.000 3.182 67 T HA 0.030 4.380 4.350 0.000 0.000 0.274 67 T C 0.281 175.049 174.700 0.113 0.000 0.997 67 T CA -0.038 62.238 62.100 0.294 0.000 1.082 67 T CB -0.452 68.551 68.868 0.224 0.000 1.005 67 T HN 0.435 nan 8.240 nan 0.000 0.688 68 H N 2.420 121.554 119.070 0.107 0.000 2.572 68 H HA 0.224 4.780 4.556 0.000 0.000 0.390 68 H C 0.869 176.210 175.328 0.022 0.000 1.911 68 H CA 0.838 56.923 56.048 0.061 0.000 1.451 68 H CB 0.476 30.287 29.762 0.082 0.000 1.568 68 H HN 0.409 nan 8.280 nan 0.000 0.566 69 N N 0.093 118.901 118.700 0.181 0.000 2.484 69 N HA 0.385 5.125 4.740 0.000 0.000 0.269 69 N C -1.425 174.139 175.510 0.089 0.000 1.237 69 N CA -0.716 52.387 53.050 0.088 0.000 0.838 69 N CB 2.688 41.202 38.487 0.046 0.000 1.593 69 N HN 0.474 nan 8.380 nan 0.000 0.485 70 R N 1.348 121.878 120.500 0.050 0.000 3.321 70 R HA 0.227 4.567 4.340 0.000 0.000 0.285 70 R C -2.008 174.304 176.300 0.020 0.000 1.149 70 R CA -0.532 55.591 56.100 0.038 0.000 1.191 70 R CB 0.647 30.970 30.300 0.038 0.000 1.276 70 R HN 0.477 nan 8.270 nan 0.000 0.429 71 L N 4.459 125.692 121.223 0.016 0.000 2.334 71 L HA 0.817 5.157 4.340 0.000 0.000 0.272 71 L C -1.354 175.520 176.870 0.007 0.000 1.020 71 L CA -0.520 54.326 54.840 0.009 0.000 0.812 71 L CB 2.243 44.306 42.059 0.008 0.000 1.264 71 L HN 0.366 nan 8.230 nan 0.000 0.439 72 V N 2.242 122.159 119.914 0.004 0.000 2.969 72 V HA 0.536 4.656 4.120 0.000 0.000 0.304 72 V C -1.600 174.495 176.094 0.001 0.000 1.192 72 V CA -0.754 61.548 62.300 0.003 0.000 0.962 72 V CB 2.218 34.042 31.823 0.001 0.000 1.045 72 V HN 0.736 nan 8.190 nan 0.000 0.428 73 D N 2.984 123.385 120.400 0.001 0.000 2.780 73 D HA 0.643 5.284 4.640 0.000 0.000 0.242 73 D C -0.808 175.492 176.300 0.000 0.000 1.135 73 D CA -0.290 53.711 54.000 0.000 0.000 0.859 73 D CB 2.099 42.900 40.800 0.001 0.000 1.530 73 D HN 0.577 nan 8.370 nan 0.000 0.493 74 I N 1.655 122.225 120.570 -0.001 0.000 2.354 74 I HA 0.371 4.541 4.170 0.000 0.000 0.292 74 I C 1.172 177.289 176.117 -0.001 0.000 0.989 74 I CA -0.738 60.561 61.300 -0.001 0.000 1.188 74 I CB 0.752 38.751 38.000 -0.001 0.000 1.342 74 I HN 0.515 nan 8.210 nan 0.000 0.457 75 I N 4.212 124.782 120.570 -0.000 0.000 2.087 75 I HA -0.022 4.148 4.170 0.000 0.000 0.231 75 I C 0.547 176.664 176.117 -0.001 0.000 1.058 75 I CA 0.829 62.129 61.300 -0.000 0.000 1.328 75 I CB -0.567 37.433 38.000 -0.000 0.000 1.079 75 I HN 0.521 nan 8.210 nan 0.000 0.397 76 N N 3.123 121.823 118.700 -0.001 0.000 2.452 76 N HA 0.197 4.937 4.740 0.000 0.000 0.266 76 N C -2.361 173.149 175.510 -0.001 0.000 1.175 76 N CA -1.200 51.849 53.050 -0.001 0.000 0.945 76 N CB 0.314 38.801 38.487 -0.001 0.000 1.063 76 N HN 0.354 nan 8.380 nan 0.000 0.472 77 P HA 0.013 nan 4.420 nan 0.000 0.249 77 P C -1.019 176.280 177.300 -0.001 0.000 1.737 77 P CA -0.133 62.966 63.100 -0.001 0.000 1.128 77 P CB -0.112 31.588 31.700 -0.001 0.000 1.942 78 N N 3.118 121.817 118.700 -0.001 0.000 2.497 78 N HA 0.065 4.805 4.740 0.000 0.000 0.268 78 N C 1.291 176.800 175.510 -0.002 0.000 1.171 78 N CA -0.366 52.684 53.050 -0.001 0.000 0.948 78 N CB 1.020 39.506 38.487 -0.001 0.000 1.069 78 N HN 0.134 nan 8.380 nan 0.000 0.460 79 R N 1.675 122.175 120.500 -0.002 0.000 2.339 79 R HA -0.063 4.277 4.340 0.000 0.000 0.199 79 R C 1.179 177.478 176.300 -0.002 0.000 1.018 79 R CA 0.530 56.629 56.100 -0.002 0.000 1.036 79 R CB -0.124 30.175 30.300 -0.001 0.000 0.899 79 R HN 0.482 nan 8.270 nan 0.000 0.473 80 K N 0.384 120.783 120.400 -0.002 0.000 2.444 80 K HA -0.006 4.314 4.320 0.000 0.000 0.193 80 K C 1.145 177.744 176.600 -0.002 0.000 1.024 80 K CA 0.788 57.074 56.287 -0.002 0.000 1.077 80 K CB 0.276 32.775 32.500 -0.002 0.000 0.833 80 K HN 0.163 nan 8.250 nan 0.000 0.517 81 T N -2.966 111.586 114.554 -0.002 0.000 2.954 81 T HA 0.161 4.511 4.350 0.000 0.000 0.252 81 T C 1.166 175.864 174.700 -0.003 0.000 0.983 81 T CA -0.302 61.797 62.100 -0.003 0.000 0.941 81 T CB -0.009 68.858 68.868 -0.003 0.000 1.141 81 T HN -0.026 nan 8.240 nan 0.000 0.500 82 I N 2.344 122.913 120.570 -0.003 0.000 3.456 82 I HA 0.165 4.335 4.170 0.000 0.000 0.291 82 I C 1.843 177.959 176.117 -0.003 0.000 1.307 82 I CA 0.702 62.001 61.300 -0.003 0.000 1.333 82 I CB -1.238 36.761 38.000 -0.002 0.000 1.032 82 I HN 0.561 nan 8.210 nan 0.000 0.506 83 E N 1.302 121.500 120.200 -0.003 0.000 2.067 83 E HA -0.125 4.225 4.350 0.000 0.000 0.194 83 E C 1.866 178.464 176.600 -0.004 0.000 0.950 83 E CA 0.364 56.762 56.400 -0.003 0.000 0.872 83 E CB 0.120 29.818 29.700 -0.003 0.000 0.877 83 E HN 0.456 nan 8.360 nan 0.000 0.470 84 Q N 0.798 120.596 119.800 -0.004 0.000 2.016 84 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 84 Q C 2.080 178.077 176.000 -0.005 0.000 0.978 84 Q CA 1.174 56.974 55.803 -0.004 0.000 0.833 84 Q CB -0.218 28.517 28.738 -0.004 0.000 0.895 84 Q HN 0.300 nan 8.270 nan 0.000 0.427 85 L N 0.011 121.231 121.223 -0.005 0.000 2.762 85 L HA 0.080 4.420 4.340 0.000 0.000 0.250 85 L C 0.987 177.854 176.870 -0.006 0.000 1.160 85 L CA 0.127 54.964 54.840 -0.006 0.000 0.951 85 L CB -0.062 41.994 42.059 -0.006 0.000 1.148 85 L HN 0.301 nan 8.230 nan 0.000 0.424 86 M N -1.485 118.112 119.600 -0.005 0.000 2.313 86 M HA 0.057 4.537 4.480 0.000 0.000 0.400 86 M C 0.805 177.102 176.300 -0.005 0.000 0.989 86 M CA 0.383 55.680 55.300 -0.005 0.000 0.977 86 M CB 0.303 32.901 32.600 -0.004 0.000 1.808 86 M HN 0.211 nan 8.290 nan 0.000 0.613 87 T N -3.501 111.050 114.554 -0.005 0.000 3.601 87 T HA 0.268 4.618 4.350 0.000 0.000 0.242 87 T C -0.109 174.588 174.700 -0.005 0.000 0.958 87 T CA -0.316 61.781 62.100 -0.005 0.000 1.120 87 T CB -0.095 68.770 68.868 -0.004 0.000 1.154 87 T HN 0.045 nan 8.240 nan 0.000 0.375 88 L N 3.975 125.195 121.223 -0.005 0.000 2.623 88 L HA 0.394 4.734 4.340 0.000 0.000 0.281 88 L C -1.401 175.465 176.870 -0.007 0.000 1.150 88 L CA 0.392 55.229 54.840 -0.006 0.000 0.965 88 L CB -1.006 41.049 42.059 -0.006 0.000 1.303 88 L HN 0.345 nan 8.230 nan 0.000 0.467 89 D N 5.272 125.667 120.400 -0.008 0.000 2.964 89 D HA 0.313 4.953 4.640 0.000 0.000 0.234 89 D C -0.420 175.874 176.300 -0.010 0.000 1.223 89 D CA -0.252 53.742 54.000 -0.009 0.000 0.889 89 D CB 2.144 42.938 40.800 -0.010 0.000 1.609 89 D HN 0.262 nan 8.370 nan 0.000 0.523 90 L N 2.130 123.346 121.223 -0.012 0.000 3.255 90 L HA 0.224 4.564 4.340 0.000 0.000 0.293 90 L C -2.033 174.829 176.870 -0.014 0.000 1.302 90 L CA -0.959 53.874 54.840 -0.012 0.000 0.977 90 L CB 0.017 42.069 42.059 -0.012 0.000 1.390 90 L HN 0.158 nan 8.230 nan 0.000 0.588 91 P HA 0.117 nan 4.420 nan 0.000 0.282 91 P C 0.920 178.211 177.300 -0.015 0.000 1.262 91 P CA -0.020 63.069 63.100 -0.019 0.000 0.773 91 P CB 1.740 33.427 31.700 -0.022 0.000 0.879 92 T N 1.378 115.924 114.554 -0.013 0.000 2.915 92 T HA 0.041 4.391 4.350 0.000 0.000 0.269 92 T C 1.193 175.893 174.700 -0.001 0.000 1.071 92 T CA 1.833 63.930 62.100 -0.005 0.000 1.132 92 T CB -0.411 68.456 68.868 -0.002 0.000 0.878 92 T HN 0.682 nan 8.240 nan 0.000 0.479 93 G N -0.108 108.686 108.800 -0.010 0.000 4.449 93 G HA2 0.254 4.214 3.960 0.000 0.000 0.195 93 G HA3 0.254 4.214 3.960 0.000 0.000 0.195 93 G C -0.019 174.851 174.900 -0.049 0.000 0.806 93 G CA -0.010 45.083 45.100 -0.013 0.000 0.774 93 G HN 0.413 nan 8.290 nan 0.000 0.508 94 V N 0.926 120.810 119.914 -0.050 0.000 3.367 94 V HA 0.272 4.392 4.120 0.000 0.000 0.304 94 V C 0.826 176.874 176.094 -0.077 0.000 1.131 94 V CA 0.535 62.793 62.300 -0.071 0.000 1.233 94 V CB 1.457 33.250 31.823 -0.050 0.000 1.021 94 V HN 0.417 nan 8.190 nan 0.000 0.497 95 E N 2.605 122.752 120.200 -0.088 0.000 2.248 95 E HA 0.603 4.953 4.350 0.000 0.000 0.272 95 E C -0.882 175.690 176.600 -0.047 0.000 1.008 95 E CA -0.586 55.769 56.400 -0.076 0.000 0.856 95 E CB 1.186 30.829 29.700 -0.095 0.000 1.120 95 E HN 0.511 nan 8.360 nan 0.000 0.397 96 I N 0.729 121.277 120.570 -0.036 0.000 2.548 96 I HA 0.507 4.677 4.170 0.000 0.000 0.287 96 I C -1.045 175.060 176.117 -0.019 0.000 1.103 96 I CA -0.578 60.707 61.300 -0.025 0.000 1.049 96 I CB 1.727 39.714 38.000 -0.021 0.000 1.232 96 I HN 0.455 nan 8.210 nan 0.000 0.429 97 E N 5.856 126.047 120.200 -0.016 0.000 4.129 97 E HA 0.326 4.676 4.350 0.000 0.000 0.222 97 E C -0.678 175.917 176.600 -0.008 0.000 1.179 97 E CA -0.413 55.980 56.400 -0.011 0.000 1.334 97 E CB 1.230 30.923 29.700 -0.011 0.000 1.202 97 E HN 0.616 nan 8.360 nan 0.000 0.428 98 I N 1.360 121.925 120.570 -0.008 0.000 2.494 98 I HA 0.018 4.188 4.170 0.000 0.000 0.289 98 I C 1.003 177.117 176.117 -0.005 0.000 1.106 98 I CA 0.649 61.946 61.300 -0.006 0.000 1.369 98 I CB 0.116 38.112 38.000 -0.006 0.000 1.410 98 I HN -0.101 nan 8.210 nan 0.000 0.523 99 K N 3.574 123.972 120.400 -0.003 0.000 2.082 99 K HA 0.855 5.175 4.320 0.000 0.000 0.246 99 K C -0.621 175.978 176.600 -0.002 0.000 1.061 99 K CA -0.915 55.370 56.287 -0.003 0.000 0.952 99 K CB 1.908 34.407 32.500 -0.002 0.000 1.513 99 K HN 0.615 nan 8.250 nan 0.000 0.631 100 T N -1.472 113.081 114.554 -0.001 0.000 3.393 100 T HA 0.550 4.900 4.350 0.000 0.000 0.359 100 T C -1.083 173.616 174.700 -0.001 0.000 1.380 100 T CA -0.836 61.263 62.100 -0.001 0.000 1.132 100 T CB 0.895 69.762 68.868 -0.001 0.000 1.284 100 T HN 0.484 nan 8.240 nan 0.000 0.477 101 V N 0.000 119.914 119.914 -0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 101 V CB 0.000 31.823 31.823 0.000 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556