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 3lz0_1_C DATA FIRST_RESID 16 DATA SEQUENCE TRSSRAGLQF PVGRVHRLLR KGNYAERVGA GAPVYLAAVL EYLTAEILEL DATA SEQUENCE AGNAARDNKK TRIIPRHLQL AVRNDEELNK LLGRVTIAQG GVLPNIQSVL DATA SEQUENCE LPK 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.707 174.700 0.012 0.000 1.109 16 T CA 0.000 62.108 62.100 0.014 0.000 1.349 16 T CB 0.000 68.879 68.868 0.018 0.000 0.612 17 R N -0.832 119.676 120.500 0.014 0.000 2.636 17 R HA 0.365 4.704 4.340 -0.001 0.000 0.259 17 R C 2.191 178.501 176.300 0.016 0.000 0.970 17 R CA 0.600 56.705 56.100 0.008 0.000 1.107 17 R CB 0.258 30.558 30.300 0.001 0.000 1.687 17 R HN 0.489 nan 8.270 nan 0.000 0.527 18 S N 1.044 116.761 115.700 0.028 0.000 2.359 18 S HA -0.200 4.270 4.470 -0.001 0.000 0.224 18 S C 1.920 176.537 174.600 0.028 0.000 1.035 18 S CA 2.015 60.240 58.200 0.041 0.000 1.018 18 S CB -0.205 63.030 63.200 0.058 0.000 0.876 18 S HN 0.471 nan 8.310 nan 0.000 0.448 19 S N 2.888 118.601 115.700 0.022 0.000 2.377 19 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 19 S C 1.677 176.281 174.600 0.006 0.000 1.042 19 S CA 1.089 59.297 58.200 0.014 0.000 1.086 19 S CB -0.694 62.513 63.200 0.012 0.000 0.995 19 S HN 0.460 nan 8.310 nan 0.000 0.428 20 R N 1.714 122.216 120.500 0.004 0.000 2.377 20 R HA 0.165 4.505 4.340 -0.001 0.000 0.207 20 R C 1.508 177.803 176.300 -0.007 0.000 1.075 20 R CA 0.828 56.927 56.100 -0.002 0.000 1.035 20 R CB -0.423 29.875 30.300 -0.004 0.000 0.857 20 R HN 0.639 nan 8.270 nan 0.000 0.475 21 A N -0.768 122.049 122.820 -0.005 0.000 2.600 21 A HA 0.358 4.677 4.320 -0.001 0.000 0.252 21 A C 1.114 178.689 177.584 -0.014 0.000 1.200 21 A CA 0.315 52.345 52.037 -0.013 0.000 0.981 21 A CB 0.707 19.700 19.000 -0.010 0.000 1.207 21 A HN 0.261 nan 8.150 nan 0.000 0.577 22 G N -0.170 108.626 108.800 -0.005 0.000 2.160 22 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.251 22 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.251 22 G C 0.056 174.956 174.900 0.000 0.000 1.008 22 G CA 0.676 45.772 45.100 -0.006 0.000 0.724 22 G HN 0.510 nan 8.290 nan 0.000 0.514 23 L N -0.528 120.704 121.223 0.015 0.000 2.360 23 L HA 0.445 4.784 4.340 -0.001 0.000 0.271 23 L C 1.471 178.384 176.870 0.072 0.000 1.057 23 L CA -1.056 53.804 54.840 0.034 0.000 0.803 23 L CB 1.286 43.377 42.059 0.053 0.000 1.207 23 L HN -0.037 nan 8.230 nan 0.000 0.445 24 Q N 0.889 120.750 119.800 0.102 0.000 2.402 24 Q HA 0.200 4.539 4.340 -0.001 0.000 0.206 24 Q C -0.473 175.741 176.000 0.357 0.000 0.919 24 Q CA 0.527 56.438 55.803 0.180 0.000 0.923 24 Q CB 0.251 29.085 28.738 0.161 0.000 1.048 24 Q HN 0.306 nan 8.270 nan 0.000 0.515 25 F N 3.166 123.125 119.950 0.015 0.000 2.408 25 F HA 0.298 4.825 4.527 -0.001 0.000 0.344 25 F C -1.788 174.024 175.800 0.020 0.000 1.112 25 F CA -3.508 54.503 58.000 0.018 0.000 1.096 25 F CB 0.989 40.002 39.000 0.023 0.000 1.129 25 F HN -0.161 nan 8.300 nan 0.000 0.486 26 P HA -0.010 nan 4.420 nan 0.000 0.257 26 P C 0.830 178.162 177.300 0.054 0.000 1.227 26 P CA 0.379 63.492 63.100 0.022 0.000 0.981 26 P CB 0.333 32.004 31.700 -0.048 0.000 1.044 27 V N 3.623 123.579 119.914 0.070 0.000 2.594 27 V HA -0.169 3.951 4.120 -0.001 0.000 0.253 27 V C 2.579 178.713 176.094 0.067 0.000 1.069 27 V CA 2.489 64.829 62.300 0.066 0.000 1.082 27 V CB -1.350 30.500 31.823 0.044 0.000 0.680 27 V HN 0.550 nan 8.190 nan 0.000 0.469 28 G N -0.067 108.769 108.800 0.060 0.000 2.496 28 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.214 28 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.214 28 G C 1.543 176.494 174.900 0.085 0.000 1.234 28 G CA 0.847 45.994 45.100 0.077 0.000 0.807 28 G HN 0.372 nan 8.290 nan 0.000 0.543 29 R N -0.254 120.273 120.500 0.046 0.000 2.224 29 R HA -0.200 4.140 4.340 -0.001 0.000 0.255 29 R C 2.625 178.955 176.300 0.050 0.000 1.130 29 R CA 2.222 58.339 56.100 0.029 0.000 0.957 29 R CB -0.958 29.337 30.300 -0.009 0.000 0.907 29 R HN 0.253 nan 8.270 nan 0.000 0.446 30 V N -0.731 119.224 119.914 0.068 0.000 2.343 30 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 30 V C 2.113 178.284 176.094 0.128 0.000 1.051 30 V CA 2.232 64.583 62.300 0.084 0.000 1.036 30 V CB -0.696 31.182 31.823 0.092 0.000 0.654 30 V HN 0.485 nan 8.190 nan 0.000 0.451 31 H N 0.358 119.446 119.070 0.029 0.000 2.423 31 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 31 H C 2.387 177.737 175.328 0.037 0.000 1.075 31 H CA 1.987 58.054 56.048 0.031 0.000 1.342 31 H CB -0.087 29.692 29.762 0.029 0.000 1.395 31 H HN 0.299 nan 8.280 nan 0.000 0.530 32 R N -0.144 120.373 120.500 0.029 0.000 2.062 32 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 32 R C 2.198 178.494 176.300 -0.007 0.000 1.136 32 R CA 1.477 57.560 56.100 -0.028 0.000 0.948 32 R CB -0.357 29.948 30.300 0.009 0.000 0.845 32 R HN 0.356 nan 8.270 nan 0.000 0.430 33 L N 0.853 122.099 121.223 0.038 0.000 2.131 33 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 33 L C 2.382 179.347 176.870 0.157 0.000 1.092 33 L CA 0.996 55.884 54.840 0.080 0.000 0.759 33 L CB -0.217 41.888 42.059 0.076 0.000 0.903 33 L HN 0.284 nan 8.230 nan 0.000 0.435 34 L N -1.043 120.248 121.223 0.112 0.000 2.056 34 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 34 L C 2.726 179.722 176.870 0.210 0.000 1.078 34 L CA 1.178 56.118 54.840 0.166 0.000 0.749 34 L CB -0.375 41.715 42.059 0.050 0.000 0.901 34 L HN 0.126 nan 8.230 nan 0.000 0.433 35 R N -0.035 120.485 120.500 0.033 0.000 2.075 35 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 35 R C 2.277 178.580 176.300 0.004 0.000 1.126 35 R CA 1.225 57.315 56.100 -0.018 0.000 0.963 35 R CB -0.059 30.161 30.300 -0.133 0.000 0.858 35 R HN 0.245 nan 8.270 nan 0.000 0.435 36 K N -0.794 119.611 120.400 0.008 0.000 2.228 36 K HA 0.018 4.338 4.320 -0.001 0.000 0.202 36 K C 1.665 178.242 176.600 -0.039 0.000 1.051 36 K CA 1.023 57.303 56.287 -0.012 0.000 0.960 36 K CB 0.213 32.708 32.500 -0.008 0.000 0.743 36 K HN 0.220 nan 8.250 nan 0.000 0.458 37 G N 1.031 109.822 108.800 -0.015 0.000 3.124 37 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.212 37 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.212 37 G C -0.187 174.314 174.900 -0.665 0.000 1.181 37 G CA -0.273 44.688 45.100 -0.231 0.000 0.803 37 G HN 0.293 nan 8.290 nan 0.000 0.529 38 N N -1.060 117.432 118.700 -0.346 0.000 2.756 38 N HA -0.178 4.561 4.740 -0.001 0.000 0.248 38 N C 0.086 175.381 175.510 -0.359 0.000 1.062 38 N CA 0.850 53.727 53.050 -0.288 0.000 0.696 38 N CB -1.447 36.900 38.487 -0.233 0.000 0.946 38 N HN 0.592 nan 8.380 nan 0.000 0.548 39 Y N -0.707 119.588 120.300 -0.008 0.000 2.479 39 Y HA 0.441 4.991 4.550 -0.000 0.000 0.283 39 Y C 1.485 177.382 175.900 -0.005 0.000 1.109 39 Y CA 0.926 59.023 58.100 -0.005 0.000 1.239 39 Y CB 0.604 39.063 38.460 -0.002 0.000 1.108 39 Y HN 0.362 nan 8.280 nan 0.000 0.548 40 A N -0.664 122.237 122.820 0.134 0.000 2.586 40 A HA 0.287 4.607 4.320 -0.001 0.000 0.290 40 A C 0.480 178.089 177.584 0.042 0.000 1.086 40 A CA -0.449 51.630 52.037 0.070 0.000 0.665 40 A CB 0.638 19.680 19.000 0.071 0.000 1.279 40 A HN 0.094 nan 8.150 nan 0.000 0.423 41 E N 0.119 120.335 120.200 0.026 0.000 2.021 41 E HA -0.185 4.165 4.350 -0.001 0.000 0.200 41 E C 0.630 177.241 176.600 0.019 0.000 1.015 41 E CA 1.686 58.096 56.400 0.016 0.000 0.824 41 E CB -0.054 29.654 29.700 0.013 0.000 0.762 41 E HN 0.611 nan 8.360 nan 0.000 0.454 42 R N -0.707 119.809 120.500 0.028 0.000 2.787 42 R HA 0.596 4.936 4.340 -0.001 0.000 0.271 42 R C -1.120 175.210 176.300 0.050 0.000 0.993 42 R CA -0.812 55.308 56.100 0.034 0.000 0.993 42 R CB 1.914 32.234 30.300 0.033 0.000 1.155 42 R HN -0.108 nan 8.270 nan 0.000 0.486 43 V N 1.326 121.283 119.914 0.070 0.000 2.488 43 V HA 0.350 4.470 4.120 -0.001 0.000 0.293 43 V C 0.569 176.773 176.094 0.184 0.000 1.027 43 V CA -0.741 61.628 62.300 0.115 0.000 0.862 43 V CB 1.551 33.436 31.823 0.102 0.000 1.008 43 V HN 1.009 nan 8.190 nan 0.000 0.428 44 G N 2.970 111.839 108.800 0.116 0.000 2.720 44 G HA2 0.328 4.288 3.960 -0.001 0.000 0.237 44 G HA3 0.328 4.288 3.960 -0.001 0.000 0.237 44 G C 1.070 175.999 174.900 0.049 0.000 1.239 44 G CA 0.344 45.492 45.100 0.079 0.000 0.847 44 G HN 1.069 nan 8.290 nan 0.000 0.593 45 A N 0.272 123.082 122.820 -0.016 0.000 1.975 45 A HA 0.232 4.552 4.320 -0.001 0.000 0.215 45 A C 2.508 180.039 177.584 -0.089 0.000 1.170 45 A CA 1.789 53.757 52.037 -0.115 0.000 0.656 45 A CB -0.486 18.469 19.000 -0.075 0.000 0.821 45 A HN 0.993 nan 8.150 nan 0.000 0.449 46 G N -0.420 108.371 108.800 -0.015 0.000 2.421 46 G HA2 0.112 4.072 3.960 -0.001 0.000 0.217 46 G HA3 0.112 4.072 3.960 -0.001 0.000 0.217 46 G C 1.663 176.603 174.900 0.067 0.000 1.143 46 G CA 1.134 46.251 45.100 0.029 0.000 0.784 46 G HN 0.670 nan 8.290 nan 0.000 0.541 47 A N 1.814 124.664 122.820 0.050 0.000 1.902 47 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 47 A C 0.868 178.502 177.584 0.084 0.000 1.181 47 A CA 1.848 53.923 52.037 0.063 0.000 0.623 47 A CB -1.084 17.931 19.000 0.025 0.000 0.818 47 A HN 0.397 nan 8.150 nan 0.000 0.443 48 P HA -0.073 nan 4.420 nan 0.000 0.222 48 P C 1.487 178.832 177.300 0.076 0.000 1.147 48 P CA 1.164 64.313 63.100 0.082 0.000 0.790 48 P CB -0.092 31.643 31.700 0.058 0.000 0.780 49 V N -1.198 118.752 119.914 0.060 0.000 2.331 49 V HA -0.184 3.935 4.120 -0.001 0.000 0.242 49 V C 2.537 178.692 176.094 0.102 0.000 1.034 49 V CA 1.180 63.515 62.300 0.059 0.000 1.027 49 V CB -1.381 30.454 31.823 0.020 0.000 0.667 49 V HN -0.043 nan 8.190 nan 0.000 0.457 50 Y N 0.259 120.558 120.300 -0.001 0.000 2.114 50 Y HA -0.341 4.208 4.550 -0.000 0.000 0.282 50 Y C 2.380 178.288 175.900 0.014 0.000 1.165 50 Y CA 2.200 60.300 58.100 0.000 0.000 1.148 50 Y CB 0.003 38.460 38.460 -0.005 0.000 0.972 50 Y HN 0.259 nan 8.280 nan 0.000 0.504 51 L N 0.418 121.815 121.223 0.290 0.000 2.023 51 L HA -0.031 4.308 4.340 -0.001 0.000 0.205 51 L C 2.471 179.440 176.870 0.165 0.000 1.073 51 L CA 2.072 57.032 54.840 0.199 0.000 0.745 51 L CB -1.413 40.705 42.059 0.098 0.000 0.900 51 L HN 0.195 nan 8.230 nan 0.000 0.435 52 A N -0.241 122.672 122.820 0.155 0.000 1.997 52 A HA -0.215 4.104 4.320 -0.001 0.000 0.221 52 A C 2.417 180.092 177.584 0.152 0.000 1.172 52 A CA 2.150 54.304 52.037 0.196 0.000 0.645 52 A CB -1.192 17.916 19.000 0.180 0.000 0.813 52 A HN 0.655 nan 8.150 nan 0.000 0.454 53 A N -0.734 122.136 122.820 0.083 0.000 1.872 53 A HA 0.079 4.399 4.320 -0.001 0.000 0.214 53 A C 2.195 179.795 177.584 0.027 0.000 1.187 53 A CA 1.603 53.644 52.037 0.005 0.000 0.614 53 A CB -0.852 18.110 19.000 -0.063 0.000 0.826 53 A HN 0.457 nan 8.150 nan 0.000 0.442 54 V N 0.149 120.121 119.914 0.096 0.000 2.427 54 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 54 V C 2.530 178.694 176.094 0.116 0.000 1.051 54 V CA 1.756 64.151 62.300 0.159 0.000 1.048 54 V CB -0.910 31.039 31.823 0.210 0.000 0.666 54 V HN 0.519 nan 8.190 nan 0.000 0.456 55 L N -0.247 121.035 121.223 0.099 0.000 2.017 55 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 55 L C 2.701 179.495 176.870 -0.128 0.000 1.073 55 L CA 1.930 56.828 54.840 0.096 0.000 0.745 55 L CB -0.522 41.702 42.059 0.275 0.000 0.894 55 L HN 0.373 nan 8.230 nan 0.000 0.432 56 E N -0.653 119.331 120.200 -0.360 0.000 2.051 56 E HA -0.294 4.056 4.350 -0.001 0.000 0.192 56 E C 2.162 178.552 176.600 -0.351 0.000 0.991 56 E CA 1.621 57.537 56.400 -0.806 0.000 0.799 56 E CB -0.195 29.116 29.700 -0.649 0.000 0.748 56 E HN 0.408 nan 8.360 nan 0.000 0.449 57 Y N 1.453 121.611 120.300 -0.236 0.000 2.040 57 Y HA -0.272 4.277 4.550 -0.001 0.000 0.275 57 Y C 1.994 177.824 175.900 -0.118 0.000 1.171 57 Y CA 1.890 59.901 58.100 -0.148 0.000 1.123 57 Y CB -0.708 37.695 38.460 -0.095 0.000 0.963 57 Y HN 0.013 nan 8.280 nan 0.000 0.493 58 L N -0.610 120.333 121.223 -0.466 0.000 2.093 58 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 58 L C 2.711 179.396 176.870 -0.307 0.000 1.085 58 L CA 1.888 56.425 54.840 -0.505 0.000 0.755 58 L CB -1.002 40.920 42.059 -0.229 0.000 0.904 58 L HN 0.358 nan 8.230 nan 0.000 0.435 59 T N -0.710 113.717 114.554 -0.212 0.000 2.915 59 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 59 T C 1.827 176.444 174.700 -0.137 0.000 1.071 59 T CA 1.188 63.217 62.100 -0.118 0.000 1.132 59 T CB 0.033 68.894 68.868 -0.012 0.000 0.878 59 T HN 0.369 nan 8.240 nan 0.000 0.479 60 A N 0.927 123.626 122.820 -0.201 0.000 1.855 60 A HA 0.027 4.346 4.320 -0.001 0.000 0.215 60 A C 2.184 179.685 177.584 -0.139 0.000 1.191 60 A CA 1.908 53.859 52.037 -0.143 0.000 0.613 60 A CB -0.944 17.990 19.000 -0.111 0.000 0.829 60 A HN 0.609 nan 8.150 nan 0.000 0.442 61 E N -0.070 119.986 120.200 -0.240 0.000 2.118 61 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 61 E C 1.810 178.339 176.600 -0.117 0.000 0.992 61 E CA 1.441 57.724 56.400 -0.194 0.000 0.804 61 E CB -0.158 29.353 29.700 -0.315 0.000 0.741 61 E HN 0.580 nan 8.360 nan 0.000 0.458 62 I N 0.116 120.617 120.570 -0.115 0.000 2.163 62 I HA -0.239 3.931 4.170 -0.001 0.000 0.240 62 I C 2.325 178.421 176.117 -0.035 0.000 1.081 62 I CA 1.022 62.286 61.300 -0.061 0.000 1.353 62 I CB -0.879 37.093 38.000 -0.046 0.000 1.054 62 I HN 0.223 nan 8.210 nan 0.000 0.407 63 L N 0.627 121.829 121.223 -0.035 0.000 2.042 63 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 63 L C 2.544 179.403 176.870 -0.020 0.000 1.076 63 L CA 1.329 56.160 54.840 -0.015 0.000 0.749 63 L CB -0.599 41.454 42.059 -0.010 0.000 0.893 63 L HN 0.263 nan 8.230 nan 0.000 0.432 64 E N 1.022 121.204 120.200 -0.031 0.000 2.028 64 E HA -0.275 4.074 4.350 -0.001 0.000 0.217 64 E C 2.046 178.632 176.600 -0.023 0.000 1.039 64 E CA 2.056 58.441 56.400 -0.026 0.000 0.882 64 E CB -0.440 29.243 29.700 -0.029 0.000 0.794 64 E HN 0.355 nan 8.360 nan 0.000 0.488 65 L N -0.032 121.178 121.223 -0.022 0.000 2.201 65 L HA -0.049 4.290 4.340 -0.001 0.000 0.212 65 L C 2.509 179.373 176.870 -0.009 0.000 1.105 65 L CA 0.808 55.639 54.840 -0.015 0.000 0.775 65 L CB -0.484 41.567 42.059 -0.014 0.000 0.913 65 L HN 0.318 nan 8.230 nan 0.000 0.440 66 A N 0.565 123.384 122.820 -0.001 0.000 1.855 66 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 66 A C 2.451 180.018 177.584 -0.028 0.000 1.191 66 A CA 1.537 53.587 52.037 0.020 0.000 0.613 66 A CB -1.357 17.671 19.000 0.046 0.000 0.829 66 A HN 0.380 nan 8.150 nan 0.000 0.442 67 G N 0.279 109.058 108.800 -0.035 0.000 2.553 67 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.218 67 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.218 67 G C 1.361 176.208 174.900 -0.088 0.000 1.195 67 G CA 1.554 46.615 45.100 -0.065 0.000 0.779 67 G HN 0.550 nan 8.290 nan 0.000 0.577 68 N N 1.292 119.958 118.700 -0.057 0.000 2.058 68 N HA -0.228 4.512 4.740 -0.001 0.000 0.200 68 N C 2.424 177.888 175.510 -0.076 0.000 1.033 68 N CA 2.277 55.296 53.050 -0.052 0.000 0.880 68 N CB -0.804 37.664 38.487 -0.031 0.000 1.069 68 N HN 0.386 nan 8.380 nan 0.000 0.461 69 A N 0.120 122.896 122.820 -0.072 0.000 1.948 69 A HA -0.042 4.278 4.320 -0.001 0.000 0.220 69 A C 2.274 179.719 177.584 -0.231 0.000 1.177 69 A CA 2.210 54.201 52.037 -0.076 0.000 0.636 69 A CB -1.044 17.960 19.000 0.006 0.000 0.815 69 A HN 0.404 nan 8.150 nan 0.000 0.449 70 A N -0.663 121.893 122.820 -0.439 0.000 1.969 70 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 70 A C 2.226 179.629 177.584 -0.301 0.000 1.169 70 A CA 1.365 52.965 52.037 -0.727 0.000 0.635 70 A CB -0.390 18.215 19.000 -0.659 0.000 0.810 70 A HN 0.548 nan 8.150 nan 0.000 0.445 71 R N -0.049 120.345 120.500 -0.177 0.000 2.070 71 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 71 R C 1.689 177.944 176.300 -0.075 0.000 1.138 71 R CA 1.630 57.672 56.100 -0.097 0.000 0.936 71 R CB -0.441 29.820 30.300 -0.066 0.000 0.839 71 R HN 0.473 nan 8.270 nan 0.000 0.429 72 D N 0.238 120.597 120.400 -0.069 0.000 2.158 72 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 72 D C 0.910 177.195 176.300 -0.025 0.000 0.995 72 D CA 1.234 55.211 54.000 -0.037 0.000 0.846 72 D CB -0.372 40.413 40.800 -0.025 0.000 0.941 72 D HN 0.357 nan 8.370 nan 0.000 0.456 73 N N 0.395 119.071 118.700 -0.040 0.000 2.268 73 N HA 0.024 4.764 4.740 -0.001 0.000 0.204 73 N C -0.459 175.055 175.510 0.007 0.000 1.124 73 N CA -0.058 53.000 53.050 0.014 0.000 0.838 73 N CB 0.544 39.095 38.487 0.108 0.000 0.994 73 N HN 0.091 nan 8.380 nan 0.000 0.489 74 K N 1.146 121.528 120.400 -0.030 0.000 3.393 74 K HA -0.144 4.176 4.320 -0.001 0.000 0.272 74 K C -1.007 175.588 176.600 -0.009 0.000 1.004 74 K CA 0.828 57.104 56.287 -0.019 0.000 0.764 74 K CB -0.643 31.856 32.500 -0.003 0.000 1.373 74 K HN 0.182 nan 8.250 nan 0.000 0.458 75 K N -0.735 119.644 120.400 -0.036 0.000 2.502 75 K HA 0.199 4.519 4.320 -0.001 0.000 0.257 75 K C 1.070 177.649 176.600 -0.035 0.000 0.938 75 K CA -0.221 56.062 56.287 -0.007 0.000 0.819 75 K CB 1.750 34.285 32.500 0.058 0.000 1.333 75 K HN 0.181 nan 8.250 nan 0.000 0.434 76 T N -1.403 113.147 114.554 -0.007 0.000 3.054 76 T HA 0.109 4.458 4.350 -0.001 0.000 0.259 76 T C 0.572 175.272 174.700 0.000 0.000 1.092 76 T CA 0.500 62.593 62.100 -0.011 0.000 1.121 76 T CB 0.229 69.096 68.868 -0.002 0.000 0.912 76 T HN 0.364 nan 8.240 nan 0.000 0.489 77 R N 0.517 121.034 120.500 0.030 0.000 2.393 77 R HA 0.608 4.948 4.340 -0.001 0.000 0.310 77 R C -0.703 175.675 176.300 0.131 0.000 0.968 77 R CA -0.691 55.444 56.100 0.058 0.000 0.867 77 R CB 1.310 31.642 30.300 0.055 0.000 1.124 77 R HN 0.345 nan 8.270 nan 0.000 0.450 78 I N 6.057 126.709 120.570 0.136 0.000 2.452 78 I HA 0.137 4.306 4.170 -0.001 0.000 0.287 78 I C 0.554 176.794 176.117 0.205 0.000 1.079 78 I CA 0.060 61.526 61.300 0.276 0.000 1.387 78 I CB 0.220 38.307 38.000 0.145 0.000 1.404 78 I HN 0.480 nan 8.210 nan 0.000 0.522 79 I N 4.535 125.203 120.570 0.163 0.000 2.947 79 I HA 0.468 4.637 4.170 -0.001 0.000 0.314 79 I C -1.982 174.063 176.117 -0.121 0.000 1.028 79 I CA -2.370 58.885 61.300 -0.076 0.000 1.077 79 I CB 0.500 38.391 38.000 -0.181 0.000 1.274 79 I HN 0.221 nan 8.210 nan 0.000 0.485 80 P HA -0.238 nan 4.420 nan 0.000 0.218 80 P C 1.577 178.824 177.300 -0.087 0.000 1.154 80 P CA 1.745 64.808 63.100 -0.062 0.000 0.872 80 P CB -0.058 31.611 31.700 -0.051 0.000 0.790 81 R N -0.607 119.789 120.500 -0.173 0.000 2.096 81 R HA -0.216 4.123 4.340 -0.001 0.000 0.240 81 R C 2.147 178.396 176.300 -0.086 0.000 1.139 81 R CA 1.929 57.933 56.100 -0.159 0.000 0.952 81 R CB -1.156 29.010 30.300 -0.223 0.000 0.854 81 R HN 0.318 nan 8.270 nan 0.000 0.436 82 H N -0.218 118.851 119.070 -0.001 0.000 2.422 82 H HA -0.095 4.460 4.556 -0.001 0.000 0.298 82 H C 2.027 177.353 175.328 -0.003 0.000 1.098 82 H CA 1.446 57.493 56.048 -0.002 0.000 1.315 82 H CB -0.041 29.720 29.762 -0.001 0.000 1.382 82 H HN 0.183 nan 8.280 nan 0.000 0.523 83 L N 0.179 121.458 121.223 0.093 0.000 1.988 83 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 83 L C 2.742 179.630 176.870 0.030 0.000 1.071 83 L CA 1.393 56.262 54.840 0.049 0.000 0.744 83 L CB -0.463 41.613 42.059 0.028 0.000 0.893 83 L HN 0.251 nan 8.230 nan 0.000 0.433 84 Q N 0.690 120.498 119.800 0.014 0.000 2.062 84 Q HA -0.241 4.099 4.340 -0.001 0.000 0.209 84 Q C 2.158 178.168 176.000 0.017 0.000 0.996 84 Q CA 2.025 57.833 55.803 0.008 0.000 0.859 84 Q CB -0.495 28.240 28.738 -0.005 0.000 0.920 84 Q HN 0.419 nan 8.270 nan 0.000 0.415 85 L N -0.153 121.088 121.223 0.030 0.000 2.012 85 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 85 L C 2.521 179.408 176.870 0.029 0.000 1.073 85 L CA 1.236 56.097 54.840 0.036 0.000 0.748 85 L CB -0.865 41.231 42.059 0.061 0.000 0.891 85 L HN 0.402 nan 8.230 nan 0.000 0.431 86 A N -0.586 122.255 122.820 0.034 0.000 1.933 86 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 86 A C 2.304 179.893 177.584 0.008 0.000 1.175 86 A CA 1.924 53.972 52.037 0.019 0.000 0.628 86 A CB -0.690 18.322 19.000 0.019 0.000 0.814 86 A HN 0.222 nan 8.150 nan 0.000 0.444 87 V N -0.149 119.770 119.914 0.009 0.000 2.302 87 V HA -0.128 3.992 4.120 -0.001 0.000 0.243 87 V C 2.620 178.716 176.094 0.003 0.000 1.036 87 V CA 1.664 63.965 62.300 0.002 0.000 1.020 87 V CB -0.697 31.127 31.823 0.002 0.000 0.657 87 V HN 0.429 nan 8.190 nan 0.000 0.453 88 R N 0.762 121.265 120.500 0.006 0.000 2.115 88 R HA -0.013 4.327 4.340 -0.001 0.000 0.230 88 R C 1.904 178.208 176.300 0.006 0.000 1.111 88 R CA 0.849 56.952 56.100 0.006 0.000 0.976 88 R CB -1.088 29.216 30.300 0.006 0.000 0.870 88 R HN 0.535 nan 8.270 nan 0.000 0.445 89 N N 1.044 119.749 118.700 0.008 0.000 2.270 89 N HA -0.107 4.633 4.740 -0.001 0.000 0.181 89 N C 0.063 175.576 175.510 0.005 0.000 1.016 89 N CA 0.542 53.596 53.050 0.007 0.000 0.870 89 N CB -0.141 38.351 38.487 0.009 0.000 0.979 89 N HN 0.153 nan 8.380 nan 0.000 0.431 90 D N 1.579 121.981 120.400 0.003 0.000 2.343 90 D HA -0.024 4.616 4.640 -0.001 0.000 0.255 90 D C 1.063 177.365 176.300 0.004 0.000 1.187 90 D CA 0.098 54.099 54.000 0.002 0.000 0.875 90 D CB 1.010 41.808 40.800 -0.003 0.000 1.136 90 D HN 0.071 nan 8.370 nan 0.000 0.469 91 E N 3.251 123.455 120.200 0.006 0.000 2.051 91 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 91 E C 0.938 177.542 176.600 0.008 0.000 0.991 91 E CA 1.082 57.486 56.400 0.007 0.000 0.799 91 E CB 0.306 30.010 29.700 0.008 0.000 0.748 91 E HN 0.630 nan 8.360 nan 0.000 0.449 92 E N 0.174 120.379 120.200 0.009 0.000 2.107 92 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 92 E C 2.376 178.980 176.600 0.007 0.000 0.982 92 E CA 0.436 56.843 56.400 0.012 0.000 0.809 92 E CB 0.059 29.771 29.700 0.020 0.000 0.756 92 E HN 0.303 nan 8.360 nan 0.000 0.459 93 L N 0.941 122.164 121.223 -0.001 0.000 2.072 93 L HA -0.163 4.177 4.340 -0.001 0.000 0.205 93 L C 2.393 179.261 176.870 -0.003 0.000 1.079 93 L CA 1.003 55.838 54.840 -0.008 0.000 0.752 93 L CB -0.364 41.684 42.059 -0.018 0.000 0.906 93 L HN 0.142 nan 8.230 nan 0.000 0.436 94 N N 0.330 119.030 118.700 0.000 0.000 2.149 94 N HA -0.253 4.486 4.740 -0.001 0.000 0.188 94 N C 1.796 177.309 175.510 0.004 0.000 1.019 94 N CA 1.437 54.489 53.050 0.003 0.000 0.857 94 N CB 0.048 38.538 38.487 0.004 0.000 0.997 94 N HN 0.128 nan 8.380 nan 0.000 0.426 95 K N -0.218 120.186 120.400 0.006 0.000 1.973 95 K HA -0.154 4.165 4.320 -0.001 0.000 0.212 95 K C 1.878 178.483 176.600 0.008 0.000 1.047 95 K CA 1.325 57.616 56.287 0.008 0.000 0.937 95 K CB -0.525 31.981 32.500 0.010 0.000 0.721 95 K HN 0.175 nan 8.250 nan 0.000 0.440 96 L N 1.650 122.878 121.223 0.008 0.000 2.030 96 L HA -0.211 4.128 4.340 -0.001 0.000 0.222 96 L C 1.259 178.133 176.870 0.007 0.000 1.082 96 L CA 1.853 56.698 54.840 0.009 0.000 0.785 96 L CB -0.551 41.512 42.059 0.006 0.000 0.895 96 L HN 0.230 nan 8.230 nan 0.000 0.439 97 L N -0.314 120.912 121.223 0.005 0.000 2.998 97 L HA 0.223 4.562 4.340 -0.001 0.000 0.234 97 L C 1.899 178.772 176.870 0.005 0.000 1.350 97 L CA 0.202 55.045 54.840 0.005 0.000 1.202 97 L CB -0.897 41.164 42.059 0.003 0.000 1.583 97 L HN 0.329 nan 8.230 nan 0.000 0.456 98 G N 0.281 109.085 108.800 0.006 0.000 2.432 98 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.219 98 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.219 98 G C 1.457 176.361 174.900 0.006 0.000 1.135 98 G CA 0.192 45.296 45.100 0.006 0.000 0.767 98 G HN 0.280 nan 8.290 nan 0.000 0.550 99 R N -0.015 120.489 120.500 0.007 0.000 2.633 99 R HA 0.307 4.647 4.340 -0.001 0.000 0.348 99 R C -0.795 175.509 176.300 0.006 0.000 1.100 99 R CA -0.092 56.012 56.100 0.007 0.000 1.068 99 R CB 0.631 30.935 30.300 0.008 0.000 1.351 99 R HN 0.192 nan 8.270 nan 0.000 0.575 100 V N 1.283 121.200 119.914 0.006 0.000 2.409 100 V HA 0.206 4.326 4.120 -0.001 0.000 0.291 100 V C 0.353 176.449 176.094 0.004 0.000 1.020 100 V CA -0.820 61.484 62.300 0.006 0.000 0.848 100 V CB 1.990 33.817 31.823 0.007 0.000 0.990 100 V HN 0.170 nan 8.190 nan 0.000 0.430 101 T N 5.905 120.461 114.554 0.003 0.000 2.780 101 T HA 0.560 4.910 4.350 -0.001 0.000 0.294 101 T C -0.351 174.349 174.700 0.000 0.000 0.949 101 T CA -0.233 61.867 62.100 0.001 0.000 1.074 101 T CB 0.101 68.969 68.868 0.000 0.000 0.910 101 T HN 0.428 nan 8.240 nan 0.000 0.501 102 I N 4.723 125.292 120.570 -0.002 0.000 2.297 102 I HA 0.380 4.550 4.170 -0.001 0.000 0.291 102 I C 1.123 177.236 176.117 -0.007 0.000 1.033 102 I CA -0.932 60.366 61.300 -0.003 0.000 1.253 102 I CB 0.878 38.876 38.000 -0.003 0.000 1.396 102 I HN 0.868 nan 8.210 nan 0.000 0.476 103 A N 6.701 129.517 122.820 -0.007 0.000 2.584 103 A HA -0.015 4.304 4.320 -0.001 0.000 0.239 103 A C 0.899 178.473 177.584 -0.017 0.000 1.043 103 A CA 0.184 52.215 52.037 -0.010 0.000 0.756 103 A CB 0.003 18.999 19.000 -0.008 0.000 0.963 103 A HN 0.837 nan 8.150 nan 0.000 0.511 104 Q N 0.284 120.072 119.800 -0.019 0.000 2.468 104 Q HA -0.211 4.128 4.340 -0.001 0.000 0.289 104 Q C 1.040 177.019 176.000 -0.036 0.000 1.299 104 Q CA 1.219 57.005 55.803 -0.028 0.000 0.838 104 Q CB -2.121 26.597 28.738 -0.033 0.000 1.195 104 Q HN 1.254 nan 8.270 nan 0.000 0.456 105 G N -0.513 108.271 108.800 -0.026 0.000 2.459 105 G HA2 0.307 4.267 3.960 -0.001 0.000 0.213 105 G HA3 0.307 4.267 3.960 -0.001 0.000 0.213 105 G C 0.891 175.776 174.900 -0.025 0.000 1.155 105 G CA 1.065 46.150 45.100 -0.026 0.000 0.811 105 G HN 1.011 nan 8.290 nan 0.000 0.534 106 G N -1.018 107.771 108.800 -0.019 0.000 2.697 106 G HA2 0.104 4.063 3.960 -0.001 0.000 0.240 106 G HA3 0.104 4.063 3.960 -0.001 0.000 0.240 106 G C -0.002 174.892 174.900 -0.009 0.000 1.346 106 G CA 0.460 45.552 45.100 -0.015 0.000 0.887 106 G HN 1.486 nan 8.290 nan 0.000 0.569 107 V N -2.390 117.521 119.914 -0.006 0.000 3.046 107 V HA 0.838 4.958 4.120 -0.001 0.000 0.316 107 V C 0.992 177.086 176.094 0.001 0.000 1.104 107 V CA -1.321 60.978 62.300 -0.002 0.000 1.006 107 V CB 1.675 33.497 31.823 -0.001 0.000 1.058 107 V HN 0.989 nan 8.190 nan 0.000 0.440 108 L N 1.843 123.068 121.223 0.003 0.000 2.461 108 L HA 0.376 4.715 4.340 -0.001 0.000 0.272 108 L C -2.052 174.821 176.870 0.005 0.000 1.197 108 L CA -1.230 53.613 54.840 0.005 0.000 0.836 108 L CB 0.608 42.671 42.059 0.006 0.000 1.105 108 L HN 0.553 nan 8.230 nan 0.000 0.477 109 P HA 0.227 nan 4.420 nan 0.000 0.282 109 P C -1.293 176.010 177.300 0.004 0.000 1.274 109 P CA -0.237 62.866 63.100 0.005 0.000 0.770 109 P CB 0.566 32.269 31.700 0.006 0.000 0.867 110 N N 2.950 121.652 118.700 0.003 0.000 2.537 110 N HA 0.451 5.190 4.740 -0.001 0.000 0.281 110 N C -1.879 173.633 175.510 0.003 0.000 1.097 110 N CA -0.450 52.602 53.050 0.003 0.000 0.964 110 N CB 0.684 39.173 38.487 0.003 0.000 1.588 110 N HN 0.043 nan 8.380 nan 0.000 0.511 111 I N 2.142 122.714 120.570 0.003 0.000 2.447 111 I HA 0.329 4.498 4.170 -0.001 0.000 0.287 111 I C -0.217 175.901 176.117 0.002 0.000 1.023 111 I CA -0.669 60.632 61.300 0.002 0.000 1.083 111 I CB 1.794 39.795 38.000 0.002 0.000 1.245 111 I HN 0.368 nan 8.210 nan 0.000 0.434 112 Q N 3.648 123.449 119.800 0.002 0.000 2.330 112 Q HA 0.173 4.513 4.340 -0.001 0.000 0.279 112 Q C 1.212 177.213 176.000 0.002 0.000 1.024 112 Q CA 0.216 56.020 55.803 0.002 0.000 0.900 112 Q CB 0.896 29.635 28.738 0.002 0.000 1.221 112 Q HN 0.810 nan 8.270 nan 0.000 0.396 113 S N 1.968 117.669 115.700 0.002 0.000 2.460 113 S HA -0.218 4.252 4.470 -0.001 0.000 0.241 113 S C 1.875 176.476 174.600 0.002 0.000 1.051 113 S CA 2.158 60.359 58.200 0.002 0.000 1.223 113 S CB -0.724 62.477 63.200 0.002 0.000 1.160 113 S HN 0.685 nan 8.310 nan 0.000 0.424 114 V N 1.067 120.982 119.914 0.001 0.000 2.909 114 V HA -0.145 3.975 4.120 -0.001 0.000 0.265 114 V C 1.747 177.842 176.094 0.001 0.000 1.128 114 V CA 1.525 63.826 62.300 0.001 0.000 1.149 114 V CB -1.329 30.494 31.823 0.001 0.000 0.725 114 V HN 0.403 nan 8.190 nan 0.000 0.511 115 L N -0.878 120.345 121.223 0.001 0.000 2.270 115 L HA 0.221 4.561 4.340 -0.001 0.000 0.210 115 L C 1.249 178.120 176.870 0.001 0.000 1.104 115 L CA 0.286 55.127 54.840 0.001 0.000 0.804 115 L CB -0.209 41.851 42.059 0.001 0.000 0.937 115 L HN 0.266 nan 8.230 nan 0.000 0.450 116 L N 1.307 122.531 121.223 0.001 0.000 2.483 116 L HA 0.087 4.427 4.340 -0.001 0.000 0.275 116 L C -1.538 175.333 176.870 0.001 0.000 1.220 116 L CA -1.486 53.355 54.840 0.001 0.000 0.833 116 L CB -0.342 41.718 42.059 0.002 0.000 1.102 116 L HN -0.037 nan 8.230 nan 0.000 0.490 117 P HA 0.150 nan 4.420 nan 0.000 0.272 117 P C -0.881 176.420 177.300 0.001 0.000 1.240 117 P CA -0.444 62.657 63.100 0.001 0.000 0.791 117 P CB 0.981 32.681 31.700 0.001 0.000 0.978 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543