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 2pyo_1_A DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVGLFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.590 176.600 -0.016 0.000 0.988 37 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 37 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 38 P HA 0.105 nan 4.420 nan 0.000 0.275 38 P C -0.934 176.366 177.300 -0.000 0.000 1.270 38 P CA -0.496 62.607 63.100 0.004 0.000 0.791 38 P CB 0.392 32.095 31.700 0.005 0.000 1.089 39 H N 1.820 120.837 119.070 -0.089 0.000 2.652 39 H HA 0.320 4.876 4.556 -0.000 0.000 0.298 39 H C -0.478 174.739 175.328 -0.184 0.000 1.076 39 H CA -0.218 55.739 56.048 -0.152 0.000 1.360 39 H CB 0.409 30.059 29.762 -0.187 0.000 1.421 39 H HN 0.255 nan 8.280 nan 0.000 0.464 40 R N 4.864 125.081 120.500 -0.471 0.000 2.534 40 R HA 0.209 4.549 4.340 -0.000 0.000 0.301 40 R C -0.853 175.193 176.300 -0.422 0.000 0.961 40 R CA -0.814 55.113 56.100 -0.288 0.000 0.871 40 R CB 1.796 32.017 30.300 -0.131 0.000 1.170 40 R HN 0.523 nan 8.270 nan 0.000 0.446 41 Y N 1.811 122.062 120.300 -0.083 0.000 2.336 41 Y HA 0.182 4.732 4.550 -0.000 0.000 0.331 41 Y C 1.055 176.928 175.900 -0.046 0.000 1.211 41 Y CA -0.221 57.852 58.100 -0.045 0.000 1.346 41 Y CB 0.834 39.324 38.460 0.051 0.000 1.271 41 Y HN 0.235 nan 8.280 nan 0.000 0.538 42 R N 3.107 123.690 120.500 0.139 0.000 2.641 42 R HA 0.169 4.509 4.340 -0.000 0.000 0.269 42 R C -2.541 173.798 176.300 0.065 0.000 1.074 42 R CA -1.811 54.328 56.100 0.064 0.000 1.133 42 R CB -0.327 29.998 30.300 0.042 0.000 1.029 42 R HN 0.345 nan 8.270 nan 0.000 0.488 43 P HA -0.062 nan 4.420 nan 0.000 0.260 43 P C 0.573 177.885 177.300 0.020 0.000 1.185 43 P CA 1.151 64.267 63.100 0.027 0.000 0.763 43 P CB 0.528 32.237 31.700 0.016 0.000 0.776 44 G N 2.421 111.230 108.800 0.014 0.000 2.339 44 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.209 44 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.209 44 G C 1.331 176.226 174.900 -0.009 0.000 1.015 44 G CA 0.381 45.482 45.100 0.002 0.000 0.635 44 G HN 0.418 nan 8.290 nan 0.000 0.499 45 T N 1.377 115.930 114.554 -0.002 0.000 2.652 45 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 45 T C 2.467 177.105 174.700 -0.104 0.000 1.039 45 T CA 2.222 64.298 62.100 -0.040 0.000 1.153 45 T CB -0.365 68.501 68.868 -0.004 0.000 0.863 45 T HN 0.358 nan 8.240 nan 0.000 0.428 46 V N 1.690 121.550 119.914 -0.089 0.000 2.427 46 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 46 V C 2.852 178.911 176.094 -0.058 0.000 1.051 46 V CA 1.489 63.725 62.300 -0.106 0.000 1.048 46 V CB -1.297 30.505 31.823 -0.036 0.000 0.666 46 V HN 0.526 nan 8.190 nan 0.000 0.456 47 A N 0.190 122.993 122.820 -0.029 0.000 1.851 47 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 47 A C 2.216 179.786 177.584 -0.023 0.000 1.195 47 A CA 2.053 54.080 52.037 -0.017 0.000 0.622 47 A CB -0.714 18.276 19.000 -0.016 0.000 0.831 47 A HN 0.480 nan 8.150 nan 0.000 0.444 48 L N -1.334 119.869 121.223 -0.034 0.000 2.127 48 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 48 L C 2.807 179.647 176.870 -0.051 0.000 1.089 48 L CA 1.757 56.575 54.840 -0.036 0.000 0.757 48 L CB -0.439 41.598 42.059 -0.037 0.000 0.899 48 L HN 0.468 nan 8.230 nan 0.000 0.434 49 R N 0.301 120.754 120.500 -0.079 0.000 2.075 49 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 49 R C 2.153 178.397 176.300 -0.093 0.000 1.126 49 R CA 1.436 57.473 56.100 -0.106 0.000 0.963 49 R CB 0.003 30.211 30.300 -0.155 0.000 0.858 49 R HN 0.362 nan 8.270 nan 0.000 0.435 50 E N 0.053 120.225 120.200 -0.046 0.000 2.072 50 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 50 E C 1.988 178.635 176.600 0.078 0.000 0.985 50 E CA 1.387 57.798 56.400 0.018 0.000 0.801 50 E CB -0.059 29.730 29.700 0.147 0.000 0.750 50 E HN 0.369 nan 8.360 nan 0.000 0.452 51 I N 0.962 121.563 120.570 0.051 0.000 2.118 51 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 51 I C 2.496 178.624 176.117 0.018 0.000 1.070 51 I CA 1.394 62.724 61.300 0.050 0.000 1.327 51 I CB -0.361 37.645 38.000 0.010 0.000 1.034 51 I HN 0.085 nan 8.210 nan 0.000 0.405 52 R N 0.166 120.649 120.500 -0.028 0.000 2.091 52 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 52 R C 2.450 178.695 176.300 -0.090 0.000 1.136 52 R CA 1.472 57.542 56.100 -0.050 0.000 0.959 52 R CB -0.498 29.765 30.300 -0.061 0.000 0.856 52 R HN 0.403 nan 8.270 nan 0.000 0.437 53 R N 0.424 120.820 120.500 -0.174 0.000 2.066 53 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 53 R C 1.597 177.693 176.300 -0.339 0.000 1.131 53 R CA 1.594 57.502 56.100 -0.320 0.000 0.955 53 R CB -0.199 29.784 30.300 -0.527 0.000 0.851 53 R HN 0.289 nan 8.270 nan 0.000 0.432 54 Y N 0.421 120.701 120.300 -0.033 0.000 2.519 54 Y HA 0.038 4.587 4.550 -0.000 0.000 0.287 54 Y C 2.214 178.100 175.900 -0.024 0.000 1.128 54 Y CA 0.496 58.578 58.100 -0.029 0.000 1.282 54 Y CB 0.236 38.674 38.460 -0.035 0.000 1.027 54 Y HN 0.164 nan 8.280 nan 0.000 0.551 55 Q N 0.081 119.933 119.800 0.086 0.000 2.389 55 Q HA -0.113 4.226 4.340 -0.000 0.000 0.204 55 Q C 1.791 177.804 176.000 0.023 0.000 0.944 55 Q CA 0.734 56.568 55.803 0.051 0.000 0.908 55 Q CB 0.103 28.858 28.738 0.029 0.000 1.002 55 Q HN 0.365 nan 8.270 nan 0.000 0.493 56 K N 0.710 121.109 120.400 -0.002 0.000 2.314 56 K HA -0.009 4.311 4.320 -0.000 0.000 0.198 56 K C 0.778 177.373 176.600 -0.008 0.000 1.045 56 K CA 0.363 56.640 56.287 -0.017 0.000 0.988 56 K CB 0.466 32.940 32.500 -0.044 0.000 0.783 56 K HN 0.118 nan 8.250 nan 0.000 0.484 57 S N -1.513 114.191 115.700 0.007 0.000 2.745 57 S HA 0.227 4.697 4.470 -0.000 0.000 0.292 57 S C 0.729 175.353 174.600 0.039 0.000 1.127 57 S CA -0.110 58.102 58.200 0.020 0.000 1.007 57 S CB 1.457 64.674 63.200 0.027 0.000 1.165 57 S HN 0.199 nan 8.310 nan 0.000 0.544 58 T N -3.269 111.306 114.554 0.035 0.000 3.130 58 T HA 0.234 4.584 4.350 -0.000 0.000 0.288 58 T C 0.217 174.931 174.700 0.025 0.000 0.936 58 T CA -0.195 61.922 62.100 0.028 0.000 0.897 58 T CB -0.718 68.159 68.868 0.016 0.000 1.178 58 T HN 0.844 nan 8.240 nan 0.000 0.543 59 E N 2.020 122.242 120.200 0.035 0.000 2.459 59 E HA 0.209 4.559 4.350 -0.000 0.000 0.264 59 E C -0.381 176.226 176.600 0.012 0.000 1.055 59 E CA -0.403 56.014 56.400 0.028 0.000 0.957 59 E CB 0.589 30.320 29.700 0.052 0.000 0.952 59 E HN 0.370 nan 8.360 nan 0.000 0.448 60 L N 2.530 123.744 121.223 -0.016 0.000 2.426 60 L HA 0.015 4.355 4.340 -0.000 0.000 0.271 60 L C 1.046 177.887 176.870 -0.048 0.000 1.169 60 L CA -0.152 54.656 54.840 -0.053 0.000 0.836 60 L CB 0.434 42.441 42.059 -0.088 0.000 1.112 60 L HN 0.643 nan 8.230 nan 0.000 0.465 61 L N 3.944 125.121 121.223 -0.076 0.000 2.616 61 L HA 0.299 4.638 4.340 -0.000 0.000 0.229 61 L C 0.303 177.123 176.870 -0.083 0.000 1.110 61 L CA 0.090 54.874 54.840 -0.092 0.000 0.884 61 L CB 0.229 42.196 42.059 -0.152 0.000 1.115 61 L HN 0.477 nan 8.230 nan 0.000 0.481 62 I N 0.067 120.588 120.570 -0.083 0.000 2.437 62 I HA 0.240 4.409 4.170 -0.000 0.000 0.298 62 I C 0.246 176.349 176.117 -0.024 0.000 0.984 62 I CA -0.782 60.493 61.300 -0.042 0.000 1.214 62 I CB 1.535 39.512 38.000 -0.038 0.000 1.365 62 I HN -0.005 nan 8.210 nan 0.000 0.469 63 R N 4.794 125.306 120.500 0.020 0.000 2.484 63 R HA 0.052 4.392 4.340 -0.000 0.000 0.293 63 R C 1.055 177.395 176.300 0.067 0.000 1.023 63 R CA -0.351 55.769 56.100 0.032 0.000 1.037 63 R CB 0.355 30.676 30.300 0.036 0.000 0.951 63 R HN 0.451 nan 8.270 nan 0.000 0.418 64 K N 2.092 122.521 120.400 0.048 0.000 1.988 64 K HA -0.252 4.068 4.320 -0.000 0.000 0.221 64 K C 1.784 178.455 176.600 0.118 0.000 1.053 64 K CA 1.593 57.927 56.287 0.078 0.000 0.959 64 K CB -0.515 32.011 32.500 0.044 0.000 0.728 64 K HN 0.425 nan 8.250 nan 0.000 0.447 65 L N 1.787 123.050 121.223 0.067 0.000 1.971 65 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 65 L C -0.997 175.898 176.870 0.041 0.000 1.072 65 L CA 2.053 56.919 54.840 0.044 0.000 0.758 65 L CB -1.601 40.473 42.059 0.025 0.000 0.889 65 L HN 0.107 nan 8.230 nan 0.000 0.433 66 P HA -0.237 nan 4.420 nan 0.000 0.216 66 P C 1.667 178.990 177.300 0.038 0.000 1.150 66 P CA 1.668 64.791 63.100 0.039 0.000 0.843 66 P CB -0.247 31.486 31.700 0.056 0.000 0.787 67 F N 0.307 120.236 119.950 -0.035 0.000 2.113 67 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 67 F C 2.527 178.281 175.800 -0.076 0.000 1.103 67 F CA 1.570 59.544 58.000 -0.044 0.000 1.248 67 F CB -0.814 38.166 39.000 -0.034 0.000 0.999 67 F HN -0.149 nan 8.300 nan 0.000 0.475 68 Q N 0.137 119.928 119.800 -0.015 0.000 2.135 68 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 68 Q C 2.393 178.253 176.000 -0.233 0.000 0.981 68 Q CA 1.598 57.312 55.803 -0.148 0.000 0.856 68 Q CB -0.151 28.561 28.738 -0.043 0.000 0.902 68 Q HN 0.376 nan 8.270 nan 0.000 0.425 69 R N -0.155 120.252 120.500 -0.154 0.000 2.081 69 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 69 R C 2.372 178.556 176.300 -0.193 0.000 1.131 69 R CA 1.242 57.259 56.100 -0.139 0.000 0.960 69 R CB -0.394 29.857 30.300 -0.082 0.000 0.856 69 R HN 0.286 nan 8.270 nan 0.000 0.436 70 L N 0.787 121.856 121.223 -0.257 0.000 1.994 70 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 70 L C 2.175 178.846 176.870 -0.332 0.000 1.071 70 L CA 1.589 56.259 54.840 -0.283 0.000 0.745 70 L CB -0.596 41.257 42.059 -0.344 0.000 0.892 70 L HN -0.111 nan 8.230 nan 0.000 0.431 71 V N 0.258 119.872 119.914 -0.500 0.000 2.220 71 V HA -0.409 3.711 4.120 -0.000 0.000 0.250 71 V C 2.733 178.634 176.094 -0.322 0.000 1.056 71 V CA 2.548 64.572 62.300 -0.460 0.000 1.016 71 V CB -0.731 30.711 31.823 -0.634 0.000 0.639 71 V HN 0.495 nan 8.190 nan 0.000 0.446 72 R N -0.354 119.932 120.500 -0.357 0.000 2.103 72 R HA -0.247 4.093 4.340 -0.000 0.000 0.242 72 R C 2.408 178.671 176.300 -0.063 0.000 1.142 72 R CA 1.987 57.995 56.100 -0.154 0.000 0.960 72 R CB -0.484 29.741 30.300 -0.125 0.000 0.858 72 R HN 0.724 nan 8.270 nan 0.000 0.439 73 E N 1.131 121.265 120.200 -0.111 0.000 2.038 73 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 73 E C 1.987 178.518 176.600 -0.116 0.000 1.000 73 E CA 1.427 57.769 56.400 -0.098 0.000 0.803 73 E CB -0.093 29.542 29.700 -0.108 0.000 0.750 73 E HN 0.319 nan 8.360 nan 0.000 0.448 74 I N 1.000 121.493 120.570 -0.128 0.000 2.226 74 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 74 I C 2.636 178.657 176.117 -0.160 0.000 1.100 74 I CA 1.083 62.289 61.300 -0.156 0.000 1.374 74 I CB -0.340 37.613 38.000 -0.078 0.000 1.057 74 I HN 0.229 nan 8.210 nan 0.000 0.413 75 A N 0.023 122.869 122.820 0.042 0.000 1.902 75 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 75 A C 2.208 179.839 177.584 0.079 0.000 1.181 75 A CA 1.906 54.075 52.037 0.219 0.000 0.623 75 A CB -0.677 18.584 19.000 0.435 0.000 0.818 75 A HN 0.424 nan 8.150 nan 0.000 0.443 76 Q N 0.169 119.974 119.800 0.009 0.000 2.248 76 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 76 Q C 1.048 176.991 176.000 -0.095 0.000 0.984 76 Q CA 1.993 57.783 55.803 -0.021 0.000 0.875 76 Q CB -0.351 28.368 28.738 -0.031 0.000 0.910 76 Q HN 0.629 nan 8.270 nan 0.000 0.433 77 D N -1.458 118.788 120.400 -0.257 0.000 2.277 77 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 77 D C 0.889 177.011 176.300 -0.297 0.000 0.962 77 D CA 0.684 54.474 54.000 -0.350 0.000 0.865 77 D CB 0.042 40.505 40.800 -0.562 0.000 0.939 77 D HN 0.387 nan 8.370 nan 0.000 0.510 78 F N 0.091 120.046 119.950 0.009 0.000 2.505 78 F HA 0.216 4.743 4.527 -0.000 0.000 0.289 78 F C 1.192 176.992 175.800 -0.001 0.000 1.101 78 F CA -0.027 57.975 58.000 0.003 0.000 1.446 78 F CB 0.757 39.760 39.000 0.005 0.000 1.123 78 F HN -0.323 nan 8.300 nan 0.000 0.564 79 K N 0.452 120.950 120.400 0.164 0.000 2.557 79 K HA 0.242 4.562 4.320 -0.000 0.000 0.261 79 K C -0.895 175.736 176.600 0.053 0.000 0.932 79 K CA -0.537 55.803 56.287 0.088 0.000 0.829 79 K CB 1.723 34.267 32.500 0.074 0.000 1.358 79 K HN -0.006 nan 8.250 nan 0.000 0.430 80 T N -0.016 114.556 114.554 0.030 0.000 2.918 80 T HA 0.247 4.597 4.350 -0.000 0.000 0.283 80 T C 0.144 174.856 174.700 0.019 0.000 1.001 80 T CA -0.054 62.059 62.100 0.022 0.000 1.041 80 T CB 1.072 69.947 68.868 0.011 0.000 1.028 80 T HN 0.764 nan 8.240 nan 0.000 0.511 81 D N -0.005 120.409 120.400 0.024 0.000 2.697 81 D HA -0.150 4.490 4.640 -0.000 0.000 0.235 81 D C -0.691 175.621 176.300 0.020 0.000 1.167 81 D CA 0.396 54.411 54.000 0.024 0.000 0.656 81 D CB -1.404 39.404 40.800 0.013 0.000 1.025 81 D HN 0.638 nan 8.370 nan 0.000 0.419 82 L N 0.522 121.766 121.223 0.035 0.000 2.375 82 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 82 L C 1.324 178.209 176.870 0.026 0.000 1.107 82 L CA -0.601 54.232 54.840 -0.012 0.000 0.806 82 L CB 1.110 43.144 42.059 -0.041 0.000 1.146 82 L HN 0.051 nan 8.230 nan 0.000 0.447 83 R N 1.798 122.264 120.500 -0.056 0.000 2.787 83 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 83 R C -1.556 174.696 176.300 -0.080 0.000 0.993 83 R CA -0.720 55.398 56.100 0.029 0.000 0.993 83 R CB 1.917 32.224 30.300 0.012 0.000 1.155 83 R HN 0.276 nan 8.270 nan 0.000 0.486 84 F N 0.574 120.534 119.950 0.016 0.000 2.547 84 F HA 0.262 4.789 4.527 -0.000 0.000 0.316 84 F C 0.300 176.114 175.800 0.023 0.000 1.121 84 F CA -0.711 57.302 58.000 0.021 0.000 0.911 84 F CB 2.103 41.118 39.000 0.025 0.000 1.179 84 F HN 0.228 nan 8.300 nan 0.000 0.443 85 Q N 0.939 120.844 119.800 0.174 0.000 2.421 85 Q HA 0.107 4.447 4.340 -0.000 0.000 0.255 85 Q C 1.194 177.286 176.000 0.154 0.000 1.013 85 Q CA 0.397 56.274 55.803 0.122 0.000 0.895 85 Q CB 1.046 29.831 28.738 0.079 0.000 1.271 85 Q HN 0.860 nan 8.270 nan 0.000 0.460 86 S N -0.149 115.614 115.700 0.106 0.000 2.423 86 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 86 S C 1.804 176.457 174.600 0.090 0.000 1.014 86 S CA 1.339 59.594 58.200 0.093 0.000 0.965 86 S CB -0.215 63.023 63.200 0.064 0.000 0.785 86 S HN 0.673 nan 8.310 nan 0.000 0.495 87 S N 2.336 118.086 115.700 0.083 0.000 2.406 87 S HA 0.230 4.700 4.470 -0.000 0.000 0.228 87 S C 2.090 176.749 174.600 0.097 0.000 1.020 87 S CA 0.566 58.809 58.200 0.073 0.000 0.965 87 S CB -0.855 62.377 63.200 0.055 0.000 0.798 87 S HN 0.757 nan 8.310 nan 0.000 0.488 88 A N 2.041 124.942 122.820 0.136 0.000 1.858 88 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 88 A C 2.399 180.105 177.584 0.202 0.000 1.190 88 A CA 1.781 53.928 52.037 0.184 0.000 0.617 88 A CB -1.303 17.853 19.000 0.261 0.000 0.827 88 A HN 0.447 nan 8.150 nan 0.000 0.443 89 V N -0.114 119.919 119.914 0.198 0.000 2.568 89 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 89 V C 2.593 178.780 176.094 0.154 0.000 1.072 89 V CA 1.944 64.322 62.300 0.131 0.000 1.084 89 V CB -0.748 31.103 31.823 0.047 0.000 0.676 89 V HN 0.482 nan 8.190 nan 0.000 0.469 90 M N -0.309 119.353 119.600 0.103 0.000 2.200 90 M HA 0.028 4.508 4.480 -0.000 0.000 0.265 90 M C 2.377 178.703 176.300 0.044 0.000 1.066 90 M CA 1.832 57.164 55.300 0.054 0.000 1.127 90 M CB -1.437 31.186 32.600 0.038 0.000 1.379 90 M HN 0.383 nan 8.290 nan 0.000 0.420 91 A N 0.254 123.117 122.820 0.071 0.000 1.877 91 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 91 A C 2.290 179.920 177.584 0.076 0.000 1.186 91 A CA 1.286 53.360 52.037 0.062 0.000 0.620 91 A CB -0.946 18.096 19.000 0.070 0.000 0.822 91 A HN 0.457 nan 8.150 nan 0.000 0.443 92 L N -0.999 120.305 121.223 0.134 0.000 2.079 92 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 92 L C 2.892 179.872 176.870 0.183 0.000 1.081 92 L CA 1.815 56.772 54.840 0.194 0.000 0.752 92 L CB -0.429 41.791 42.059 0.268 0.000 0.896 92 L HN 0.556 nan 8.230 nan 0.000 0.433 93 Q N -0.425 119.388 119.800 0.022 0.000 2.123 93 Q HA -0.172 4.168 4.340 -0.000 0.000 0.199 93 Q C 2.110 177.961 176.000 -0.247 0.000 0.966 93 Q CA 0.939 56.448 55.803 -0.489 0.000 0.845 93 Q CB 0.240 28.495 28.738 -0.806 0.000 0.907 93 Q HN 0.423 nan 8.270 nan 0.000 0.439 94 E N 0.031 120.169 120.200 -0.103 0.000 2.110 94 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 94 E C 1.774 178.370 176.600 -0.007 0.000 0.988 94 E CA 1.100 57.469 56.400 -0.052 0.000 0.804 94 E CB -0.066 29.623 29.700 -0.018 0.000 0.745 94 E HN 0.403 nan 8.360 nan 0.000 0.458 95 A N 0.912 123.746 122.820 0.023 0.000 1.929 95 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 95 A C 2.473 180.113 177.584 0.094 0.000 1.176 95 A CA 1.363 53.433 52.037 0.055 0.000 0.628 95 A CB -0.300 18.732 19.000 0.052 0.000 0.816 95 A HN 0.131 nan 8.150 nan 0.000 0.444 96 S N 0.013 115.768 115.700 0.091 0.000 2.368 96 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 96 S C 1.834 176.523 174.600 0.149 0.000 1.030 96 S CA 1.559 59.852 58.200 0.155 0.000 0.999 96 S CB -0.284 63.040 63.200 0.206 0.000 0.844 96 S HN 0.702 nan 8.310 nan 0.000 0.459 97 E N 1.218 121.440 120.200 0.036 0.000 2.107 97 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 97 E C 2.382 179.011 176.600 0.048 0.000 0.982 97 E CA 0.804 57.218 56.400 0.023 0.000 0.809 97 E CB -0.230 29.440 29.700 -0.049 0.000 0.756 97 E HN 0.489 nan 8.360 nan 0.000 0.459 98 A N 1.185 124.038 122.820 0.055 0.000 1.902 98 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 98 A C 2.062 179.690 177.584 0.074 0.000 1.181 98 A CA 1.398 53.469 52.037 0.056 0.000 0.623 98 A CB -0.772 18.262 19.000 0.057 0.000 0.818 98 A HN 0.396 nan 8.150 nan 0.000 0.443 99 Y N 0.562 120.859 120.300 -0.005 0.000 2.114 99 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 99 Y C 1.956 177.831 175.900 -0.042 0.000 1.143 99 Y CA 1.926 60.016 58.100 -0.017 0.000 1.135 99 Y CB -0.441 38.012 38.460 -0.012 0.000 0.980 99 Y HN 0.210 nan 8.280 nan 0.000 0.499 100 L N -1.055 120.068 121.223 -0.167 0.000 2.017 100 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 100 L C 2.439 179.181 176.870 -0.213 0.000 1.073 100 L CA 1.366 56.013 54.840 -0.322 0.000 0.745 100 L CB -0.905 41.118 42.059 -0.060 0.000 0.894 100 L HN 0.138 nan 8.230 nan 0.000 0.432 101 V N 0.372 120.288 119.914 0.004 0.000 2.282 101 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 101 V C 2.618 178.722 176.094 0.017 0.000 1.057 101 V CA 2.193 64.552 62.300 0.097 0.000 1.032 101 V CB -1.368 30.491 31.823 0.061 0.000 0.645 101 V HN 0.613 nan 8.190 nan 0.000 0.447 102 G N -0.549 108.208 108.800 -0.070 0.000 2.432 102 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 102 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 102 G C 1.552 176.360 174.900 -0.153 0.000 1.135 102 G CA 1.085 46.135 45.100 -0.084 0.000 0.767 102 G HN 0.457 nan 8.290 nan 0.000 0.550 103 L N -0.598 120.425 121.223 -0.334 0.000 2.156 103 L HA 0.316 4.655 4.340 -0.000 0.000 0.208 103 L C 2.411 179.122 176.870 -0.266 0.000 1.095 103 L CA 1.160 55.758 54.840 -0.402 0.000 0.770 103 L CB -0.522 41.112 42.059 -0.709 0.000 0.914 103 L HN 0.250 nan 8.230 nan 0.000 0.439 104 F N 0.046 119.914 119.950 -0.137 0.000 2.234 104 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 104 F C 2.328 178.091 175.800 -0.062 0.000 1.087 104 F CA 1.089 59.037 58.000 -0.086 0.000 1.340 104 F CB -0.018 38.937 39.000 -0.075 0.000 1.031 104 F HN 0.176 nan 8.300 nan 0.000 0.500 105 E N 0.212 120.478 120.200 0.110 0.000 2.051 105 E HA -0.205 4.144 4.350 -0.000 0.000 0.192 105 E C 1.646 178.264 176.600 0.030 0.000 0.991 105 E CA 1.452 57.886 56.400 0.058 0.000 0.799 105 E CB -0.123 29.594 29.700 0.029 0.000 0.748 105 E HN 0.325 nan 8.360 nan 0.000 0.449 106 D N -0.100 120.298 120.400 -0.003 0.000 2.144 106 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 106 D C 1.920 178.219 176.300 -0.002 0.000 0.978 106 D CA 1.185 55.175 54.000 -0.016 0.000 0.833 106 D CB -0.472 40.301 40.800 -0.045 0.000 0.961 106 D HN 0.081 nan 8.370 nan 0.000 0.470 107 T N 0.676 115.235 114.554 0.009 0.000 2.788 107 T HA -0.149 4.200 4.350 -0.000 0.000 0.268 107 T C 1.718 176.456 174.700 0.063 0.000 1.044 107 T CA 1.131 63.252 62.100 0.036 0.000 1.139 107 T CB -0.219 68.689 68.868 0.067 0.000 0.867 107 T HN 0.054 nan 8.240 nan 0.000 0.454 108 N N 1.036 119.781 118.700 0.075 0.000 2.142 108 N HA 0.033 4.773 4.740 -0.000 0.000 0.186 108 N C 1.696 177.235 175.510 0.047 0.000 1.023 108 N CA 0.939 54.026 53.050 0.061 0.000 0.852 108 N CB -0.456 38.063 38.487 0.054 0.000 0.998 108 N HN 0.340 nan 8.380 nan 0.000 0.424 109 L N -0.523 120.723 121.223 0.038 0.000 2.131 109 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 109 L C 2.240 179.141 176.870 0.052 0.000 1.092 109 L CA 0.705 55.567 54.840 0.037 0.000 0.759 109 L CB -0.359 41.710 42.059 0.017 0.000 0.903 109 L HN 0.301 nan 8.230 nan 0.000 0.435 110 C N -0.543 118.780 119.300 0.038 0.000 2.450 110 C HA -0.034 4.426 4.460 -0.000 0.000 0.279 110 C C 3.094 178.137 174.990 0.088 0.000 1.335 110 C CA 0.538 59.585 59.018 0.049 0.000 1.749 110 C CB -0.920 26.831 27.740 0.019 0.000 1.963 110 C HN 0.599 nan 8.230 nan 0.000 0.501 111 A N 0.692 123.552 122.820 0.067 0.000 1.898 111 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 111 A C 1.968 179.590 177.584 0.063 0.000 1.181 111 A CA 1.430 53.503 52.037 0.060 0.000 0.620 111 A CB -0.542 18.487 19.000 0.048 0.000 0.819 111 A HN 0.592 nan 8.150 nan 0.000 0.442 112 I N -1.347 119.263 120.570 0.067 0.000 2.546 112 I HA -0.199 3.971 4.170 -0.000 0.000 0.255 112 I C 2.362 178.527 176.117 0.081 0.000 1.163 112 I CA 1.487 62.823 61.300 0.059 0.000 1.457 112 I CB -0.395 37.636 38.000 0.052 0.000 1.092 112 I HN 0.516 nan 8.210 nan 0.000 0.434 113 H N 1.358 120.433 119.070 0.008 0.000 2.457 113 H HA 0.008 4.564 4.556 -0.000 0.000 0.294 113 H C 1.961 177.293 175.328 0.006 0.000 1.064 113 H CA 1.345 57.397 56.048 0.006 0.000 1.330 113 H CB 0.205 29.971 29.762 0.006 0.000 1.395 113 H HN 0.276 nan 8.280 nan 0.000 0.541 114 A N 0.138 122.992 122.820 0.058 0.000 2.302 114 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 114 A C 0.558 178.128 177.584 -0.023 0.000 1.243 114 A CA 0.220 52.256 52.037 -0.000 0.000 0.856 114 A CB -0.317 18.710 19.000 0.045 0.000 0.893 114 A HN 0.516 nan 8.150 nan 0.000 0.491 115 K N -0.922 119.460 120.400 -0.029 0.000 3.117 115 K HA -0.182 4.138 4.320 -0.000 0.000 0.269 115 K C 0.030 176.627 176.600 -0.005 0.000 1.098 115 K CA 0.923 57.196 56.287 -0.023 0.000 0.785 115 K CB -1.229 31.249 32.500 -0.037 0.000 1.242 115 K HN 0.661 nan 8.250 nan 0.000 0.491 116 R N -0.670 119.835 120.500 0.008 0.000 2.943 116 R HA 0.537 4.877 4.340 -0.000 0.000 0.246 116 R C 1.028 177.336 176.300 0.014 0.000 1.201 116 R CA -0.165 55.942 56.100 0.011 0.000 1.056 116 R CB 1.365 31.675 30.300 0.017 0.000 1.243 116 R HN 0.061 nan 8.270 nan 0.000 0.498 117 V N -3.678 116.242 119.914 0.012 0.000 3.392 117 V HA 0.268 4.388 4.120 -0.000 0.000 0.294 117 V C -0.171 175.928 176.094 0.008 0.000 1.561 117 V CA -0.244 62.062 62.300 0.010 0.000 1.056 117 V CB 1.151 32.977 31.823 0.005 0.000 0.882 117 V HN 0.551 nan 8.190 nan 0.000 0.440 118 T N 4.579 119.140 114.554 0.012 0.000 2.758 118 T HA 0.702 5.052 4.350 -0.000 0.000 0.285 118 T C -0.042 174.671 174.700 0.022 0.000 0.981 118 T CA -0.116 61.991 62.100 0.011 0.000 0.965 118 T CB 1.693 70.567 68.868 0.010 0.000 0.927 118 T HN 0.551 nan 8.240 nan 0.000 0.448 119 I N 1.484 122.070 120.570 0.027 0.000 2.529 119 I HA 0.591 4.761 4.170 -0.000 0.000 0.284 119 I C -0.233 175.916 176.117 0.054 0.000 1.082 119 I CA -0.408 60.923 61.300 0.052 0.000 1.406 119 I CB 0.459 38.511 38.000 0.087 0.000 1.405 119 I HN 0.481 nan 8.210 nan 0.000 0.548 120 M N 5.376 125.008 119.600 0.053 0.000 2.727 120 M HA 0.430 4.910 4.480 -0.000 0.000 0.300 120 M C -1.930 174.399 176.300 0.048 0.000 1.246 120 M CA -1.574 53.754 55.300 0.046 0.000 0.835 120 M CB 2.047 34.668 32.600 0.034 0.000 1.755 120 M HN 0.276 nan 8.290 nan 0.000 0.473 121 P HA -0.200 nan 4.420 nan 0.000 0.216 121 P C 0.614 177.928 177.300 0.024 0.000 1.150 121 P CA 1.527 64.646 63.100 0.033 0.000 0.843 121 P CB -0.096 31.621 31.700 0.028 0.000 0.787 122 K N -0.961 119.453 120.400 0.024 0.000 2.283 122 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 122 K C 1.238 177.850 176.600 0.020 0.000 1.048 122 K CA 1.469 57.769 56.287 0.020 0.000 0.948 122 K CB -0.693 31.820 32.500 0.022 0.000 0.742 122 K HN 0.093 nan 8.250 nan 0.000 0.458 123 D N 1.609 122.025 120.400 0.027 0.000 2.123 123 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 123 D C 2.080 178.385 176.300 0.009 0.000 0.976 123 D CA 0.992 55.008 54.000 0.027 0.000 0.831 123 D CB -0.076 40.750 40.800 0.043 0.000 0.974 123 D HN 0.265 nan 8.370 nan 0.000 0.469 124 I N 0.874 121.447 120.570 0.006 0.000 2.315 124 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 124 I C 2.457 178.558 176.117 -0.027 0.000 1.117 124 I CA 1.013 62.295 61.300 -0.030 0.000 1.404 124 I CB -0.168 37.809 38.000 -0.039 0.000 1.071 124 I HN -0.027 nan 8.210 nan 0.000 0.419 125 Q N 0.288 120.084 119.800 -0.008 0.000 2.020 125 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 125 Q C 2.277 178.273 176.000 -0.006 0.000 0.982 125 Q CA 1.582 57.382 55.803 -0.004 0.000 0.838 125 Q CB -0.234 28.507 28.738 0.004 0.000 0.899 125 Q HN 0.348 nan 8.270 nan 0.000 0.423 126 L N 0.560 121.780 121.223 -0.004 0.000 2.042 126 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 126 L C 2.112 178.970 176.870 -0.020 0.000 1.076 126 L CA 2.155 56.990 54.840 -0.010 0.000 0.749 126 L CB -0.765 41.290 42.059 -0.007 0.000 0.893 126 L HN 0.165 nan 8.230 nan 0.000 0.432 127 A N -0.358 122.447 122.820 -0.026 0.000 1.902 127 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 127 A C 2.412 179.979 177.584 -0.029 0.000 1.181 127 A CA 1.857 53.872 52.037 -0.036 0.000 0.623 127 A CB -0.565 18.405 19.000 -0.051 0.000 0.818 127 A HN 0.528 nan 8.150 nan 0.000 0.443 128 R N -1.174 119.312 120.500 -0.023 0.000 2.092 128 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 128 R C 2.418 178.720 176.300 0.003 0.000 1.119 128 R CA 1.452 57.551 56.100 -0.003 0.000 0.970 128 R CB -0.266 30.038 30.300 0.006 0.000 0.864 128 R HN 0.486 nan 8.270 nan 0.000 0.440 129 R N 1.592 122.090 120.500 -0.003 0.000 2.073 129 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 129 R C 1.856 178.153 176.300 -0.005 0.000 1.134 129 R CA 1.521 57.620 56.100 -0.002 0.000 0.952 129 R CB -0.585 29.713 30.300 -0.003 0.000 0.850 129 R HN 0.178 nan 8.270 nan 0.000 0.433 130 I N 0.215 120.777 120.570 -0.012 0.000 2.493 130 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 130 I C 2.127 178.239 176.117 -0.009 0.000 1.160 130 I CA 1.135 62.426 61.300 -0.016 0.000 1.445 130 I CB -0.144 37.839 38.000 -0.028 0.000 1.086 130 I HN 0.142 nan 8.210 nan 0.000 0.433 131 R N 0.531 121.029 120.500 -0.004 0.000 2.276 131 R HA 0.055 4.394 4.340 -0.000 0.000 0.203 131 R C 1.443 177.750 176.300 0.012 0.000 1.017 131 R CA 0.760 56.863 56.100 0.006 0.000 1.010 131 R CB -0.002 30.308 30.300 0.017 0.000 0.900 131 R HN 0.484 nan 8.270 nan 0.000 0.469 132 G N 0.725 109.531 108.800 0.009 0.000 2.141 132 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 132 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 132 G C 0.511 175.419 174.900 0.013 0.000 0.982 132 G CA 0.373 45.478 45.100 0.009 0.000 0.662 132 G HN 0.424 nan 8.290 nan 0.000 0.527 133 E N -0.733 119.480 120.200 0.022 0.000 2.140 133 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 133 E C 2.359 178.971 176.600 0.020 0.000 0.973 133 E CA 0.721 57.138 56.400 0.028 0.000 0.829 133 E CB 0.106 29.841 29.700 0.057 0.000 0.781 133 E HN 0.481 nan 8.360 nan 0.000 0.466 134 R N 0.544 121.054 120.500 0.016 0.000 2.237 134 R HA 0.199 4.539 4.340 -0.000 0.000 0.195 134 R C 0.647 176.951 176.300 0.008 0.000 0.956 134 R CA 0.313 56.420 56.100 0.012 0.000 1.029 134 R CB 0.364 30.670 30.300 0.010 0.000 0.972 134 R HN 0.014 nan 8.270 nan 0.000 0.493 135 A N 0.000 122.824 122.820 0.006 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.039 52.037 0.004 0.000 0.836 135 A CB 0.000 19.002 19.000 0.002 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486