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 3drz_1_A DATA FIRST_RESID 43 DATA SEQUENCE SKWVRLNVGG TYFLTTRQTL cRDPKSFLYR LcQADPDLDS DKDETGAYLI DATA SEQUENCE DRDPTYFGPV LNYLRHGKLV INKDLAEEGV LEEAEFYNIT SLIKLVKDKI DATA SEQUENCE RER 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.614 174.600 0.024 0.000 1.055 43 S CA 0.000 58.240 58.200 0.066 0.000 1.107 43 S CB 0.000 63.244 63.200 0.073 0.000 0.593 44 K N 1.670 122.056 120.400 -0.024 0.000 2.057 44 K HA -0.018 4.306 4.320 0.006 0.000 0.207 44 K C -0.123 176.288 176.600 -0.316 0.000 1.049 44 K CA 0.894 57.049 56.287 -0.220 0.000 0.931 44 K CB 0.039 32.332 32.500 -0.345 0.000 0.714 44 K HN 0.606 nan 8.250 nan 0.000 0.440 45 W N 0.788 122.109 121.300 0.035 0.000 2.316 45 W HA 0.370 5.033 4.660 0.005 0.000 0.321 45 W C -0.777 175.784 176.519 0.070 0.000 1.203 45 W CA -0.829 56.544 57.345 0.047 0.000 1.214 45 W CB 1.256 30.737 29.460 0.034 0.000 1.169 45 W HN -0.314 nan 8.180 nan 0.000 0.561 46 V N 3.873 123.983 119.914 0.326 0.000 2.638 46 V HA 0.471 4.595 4.120 0.006 0.000 0.306 46 V C -0.236 176.043 176.094 0.309 0.000 1.052 46 V CA -1.467 61.006 62.300 0.289 0.000 0.885 46 V CB 1.796 33.775 31.823 0.259 0.000 0.999 46 V HN 0.471 nan 8.190 nan 0.000 0.424 47 R N 4.327 124.985 120.500 0.263 0.000 2.346 47 R HA 0.743 5.086 4.340 0.006 0.000 0.311 47 R C -1.254 175.249 176.300 0.338 0.000 0.983 47 R CA -0.563 55.696 56.100 0.265 0.000 0.880 47 R CB 1.548 31.932 30.300 0.140 0.000 1.100 47 R HN 0.553 nan 8.270 nan 0.000 0.453 48 L N 2.322 123.781 121.223 0.394 0.000 2.329 48 L HA 0.387 4.731 4.340 0.006 0.000 0.279 48 L C -0.190 176.902 176.870 0.369 0.000 1.014 48 L CA -0.991 54.064 54.840 0.358 0.000 0.814 48 L CB 1.716 43.929 42.059 0.257 0.000 1.257 48 L HN 0.486 nan 8.230 nan 0.000 0.424 49 N N 2.737 121.578 118.700 0.235 0.000 2.589 49 N HA 0.228 4.972 4.740 0.006 0.000 0.232 49 N C -1.160 174.342 175.510 -0.014 0.000 1.015 49 N CA -0.303 52.747 53.050 0.000 0.000 0.931 49 N CB 1.231 39.651 38.487 -0.112 0.000 1.150 49 N HN 0.280 nan 8.380 nan 0.000 0.512 50 V N 2.601 122.525 119.914 0.017 0.000 2.320 50 V HA 0.384 4.508 4.120 0.006 0.000 0.265 50 V C 1.380 177.460 176.094 -0.024 0.000 1.048 50 V CA -0.254 62.009 62.300 -0.062 0.000 0.865 50 V CB 0.477 32.144 31.823 -0.260 0.000 1.043 50 V HN 0.820 nan 8.190 nan 0.000 0.474 51 G N 3.910 112.672 108.800 -0.063 0.000 2.258 51 G HA2 -0.023 3.940 3.960 0.006 0.000 0.274 51 G HA3 -0.023 3.940 3.960 0.006 0.000 0.274 51 G C 1.087 175.943 174.900 -0.072 0.000 1.021 51 G CA 0.712 45.775 45.100 -0.061 0.000 0.798 51 G HN 2.093 nan 8.290 nan 0.000 0.507 52 G N -3.142 105.580 108.800 -0.129 0.000 2.218 52 G HA2 0.005 3.969 3.960 0.006 0.000 0.216 52 G HA3 0.005 3.969 3.960 0.006 0.000 0.216 52 G C 0.206 174.943 174.900 -0.270 0.000 0.994 52 G CA 0.504 45.492 45.100 -0.188 0.000 0.637 52 G HN 1.531 nan 8.290 nan 0.000 0.505 53 T N 1.218 115.655 114.554 -0.195 0.000 2.797 53 T HA 0.595 4.949 4.350 0.006 0.000 0.279 53 T C -0.745 173.838 174.700 -0.195 0.000 0.991 53 T CA -0.290 61.695 62.100 -0.192 0.000 0.979 53 T CB 1.254 70.071 68.868 -0.086 0.000 0.943 53 T HN 0.197 nan 8.240 nan 0.000 0.444 54 Y N 2.268 122.515 120.300 -0.088 0.000 2.304 54 Y HA 0.503 5.055 4.550 0.004 0.000 0.328 54 Y C -0.095 175.696 175.900 -0.181 0.000 1.123 54 Y CA -0.764 57.325 58.100 -0.018 0.000 1.218 54 Y CB 0.449 38.900 38.460 -0.015 0.000 1.207 54 Y HN 0.530 nan 8.280 nan 0.000 0.495 55 F N 3.312 123.432 119.950 0.284 0.000 2.532 55 F HA 0.509 5.039 4.527 0.006 0.000 0.321 55 F C -0.717 175.233 175.800 0.250 0.000 1.089 55 F CA -1.094 57.063 58.000 0.262 0.000 0.926 55 F CB 1.600 40.809 39.000 0.348 0.000 1.168 55 F HN 0.228 nan 8.300 nan 0.000 0.459 56 L N 2.573 124.016 121.223 0.368 0.000 2.322 56 L HA 0.793 5.137 4.340 0.006 0.000 0.281 56 L C -0.294 176.805 176.870 0.382 0.000 1.014 56 L CA 0.410 55.445 54.840 0.325 0.000 0.815 56 L CB 1.623 43.799 42.059 0.195 0.000 1.247 56 L HN 0.732 nan 8.230 nan 0.000 0.421 57 T N 1.604 116.396 114.554 0.395 0.000 2.618 57 T HA 0.701 5.054 4.350 0.006 0.000 0.293 57 T C -0.812 174.004 174.700 0.193 0.000 1.093 57 T CA 0.245 62.523 62.100 0.296 0.000 1.061 57 T CB 1.279 70.265 68.868 0.196 0.000 1.498 57 T HN 0.827 nan 8.240 nan 0.000 0.494 58 T N -0.701 113.826 114.554 -0.045 0.000 2.930 58 T HA 0.549 4.902 4.350 0.006 0.000 0.290 58 T C 1.047 175.674 174.700 -0.122 0.000 1.052 58 T CA -0.884 61.070 62.100 -0.244 0.000 1.017 58 T CB 1.647 70.220 68.868 -0.493 0.000 1.137 58 T HN 0.591 nan 8.240 nan 0.000 0.511 59 R N -0.020 120.399 120.500 -0.135 0.000 2.096 59 R HA -0.120 4.224 4.340 0.006 0.000 0.235 59 R C 2.520 178.764 176.300 -0.094 0.000 1.127 59 R CA 1.512 57.554 56.100 -0.096 0.000 0.968 59 R CB -0.367 29.876 30.300 -0.096 0.000 0.861 59 R HN 0.774 nan 8.270 nan 0.000 0.440 60 Q N 0.269 119.997 119.800 -0.120 0.000 2.077 60 Q HA -0.195 4.148 4.340 0.006 0.000 0.206 60 Q C 1.623 177.581 176.000 -0.069 0.000 0.989 60 Q CA 2.361 58.109 55.803 -0.092 0.000 0.853 60 Q CB -0.023 28.645 28.738 -0.116 0.000 0.907 60 Q HN 0.282 nan 8.270 nan 0.000 0.418 61 T N 1.232 115.736 114.554 -0.084 0.000 2.746 61 T HA -0.091 4.263 4.350 0.006 0.000 0.267 61 T C 1.721 176.397 174.700 -0.040 0.000 1.039 61 T CA 1.101 63.158 62.100 -0.070 0.000 1.142 61 T CB -0.115 68.710 68.868 -0.072 0.000 0.866 61 T HN 0.264 nan 8.240 nan 0.000 0.444 62 L N 0.215 121.424 121.223 -0.023 0.000 2.376 62 L HA 0.020 4.363 4.340 0.006 0.000 0.219 62 L C 2.094 178.991 176.870 0.045 0.000 1.133 62 L CA 0.440 55.283 54.840 0.005 0.000 0.816 62 L CB -0.395 41.658 42.059 -0.010 0.000 0.933 62 L HN 0.365 nan 8.230 nan 0.000 0.449 63 c N -0.905 117.723 118.600 0.047 0.000 2.626 63 c HA 0.062 4.635 4.570 0.006 0.000 0.266 63 c C 2.662 176.853 174.090 0.169 0.000 1.317 63 c CA -0.331 56.106 56.329 0.179 0.000 1.716 63 c CB -0.833 41.740 42.510 0.106 0.000 1.819 63 c HN 0.385 nan 8.230 nan 0.000 0.578 64 R N 1.133 121.673 120.500 0.066 0.000 2.120 64 R HA -0.089 4.254 4.340 0.006 0.000 0.234 64 R C 0.203 176.514 176.300 0.018 0.000 1.123 64 R CA 1.200 57.309 56.100 0.016 0.000 0.975 64 R CB -0.146 30.130 30.300 -0.040 0.000 0.866 64 R HN 0.452 nan 8.270 nan 0.000 0.446 65 D N -0.478 119.948 120.400 0.045 0.000 2.446 65 D HA 0.174 4.817 4.640 0.006 0.000 0.251 65 D C -2.125 174.130 176.300 -0.075 0.000 1.137 65 D CA -2.457 51.547 54.000 0.006 0.000 0.890 65 D CB 1.629 42.465 40.800 0.061 0.000 1.071 65 D HN -0.152 nan 8.370 nan 0.000 0.528 66 P HA -0.057 nan 4.420 nan 0.000 0.229 66 P C 0.500 177.457 177.300 -0.572 0.000 1.150 66 P CA 0.850 63.407 63.100 -0.905 0.000 0.765 66 P CB 0.242 31.495 31.700 -0.744 0.000 0.783 67 K N -0.969 119.296 120.400 -0.226 0.000 2.358 67 K HA 0.150 4.473 4.320 0.006 0.000 0.197 67 K C 0.871 177.462 176.600 -0.015 0.000 1.025 67 K CA 0.128 56.348 56.287 -0.111 0.000 1.104 67 K CB 0.308 32.764 32.500 -0.073 0.000 0.855 67 K HN 0.198 nan 8.250 nan 0.000 0.531 68 S N -0.352 115.372 115.700 0.041 0.000 2.672 68 S HA 0.178 4.652 4.470 0.006 0.000 0.276 68 S C 0.882 175.589 174.600 0.177 0.000 1.207 68 S CA -0.841 57.438 58.200 0.131 0.000 1.002 68 S CB 0.768 64.072 63.200 0.174 0.000 0.998 68 S HN 0.214 nan 8.310 nan 0.000 0.542 69 F N 1.164 121.146 119.950 0.054 0.000 2.154 69 F HA -0.069 4.461 4.527 0.006 0.000 0.301 69 F C 1.664 177.521 175.800 0.095 0.000 1.087 69 F CA 1.595 59.616 58.000 0.036 0.000 1.274 69 F CB -0.349 38.634 39.000 -0.028 0.000 1.009 69 F HN 0.575 nan 8.300 nan 0.000 0.485 70 L N -1.085 120.317 121.223 0.299 0.000 2.141 70 L HA -0.228 4.115 4.340 0.006 0.000 0.209 70 L C 2.246 179.106 176.870 -0.017 0.000 1.094 70 L CA 1.159 56.083 54.840 0.140 0.000 0.763 70 L CB -0.975 41.180 42.059 0.160 0.000 0.908 70 L HN 0.223 nan 8.230 nan 0.000 0.437 71 Y N 1.729 121.985 120.300 -0.072 0.000 2.241 71 Y HA -0.307 4.246 4.550 0.005 0.000 0.286 71 Y C 2.795 178.602 175.900 -0.155 0.000 1.166 71 Y CA 1.767 59.811 58.100 -0.094 0.000 1.203 71 Y CB -0.187 38.237 38.460 -0.059 0.000 0.977 71 Y HN 0.181 nan 8.280 nan 0.000 0.529 72 R N -0.876 119.486 120.500 -0.230 0.000 2.092 72 R HA -0.139 4.204 4.340 0.006 0.000 0.231 72 R C 1.723 177.778 176.300 -0.408 0.000 1.119 72 R CA 1.559 57.467 56.100 -0.319 0.000 0.970 72 R CB -0.991 29.120 30.300 -0.316 0.000 0.864 72 R HN 0.305 nan 8.270 nan 0.000 0.440 73 L N 2.257 123.195 121.223 -0.475 0.000 1.955 73 L HA -0.202 4.141 4.340 0.006 0.000 0.213 73 L C 3.098 179.699 176.870 -0.448 0.000 1.072 73 L CA 2.069 56.532 54.840 -0.628 0.000 0.755 73 L CB -1.183 40.466 42.059 -0.684 0.000 0.888 73 L HN 0.549 nan 8.230 nan 0.000 0.432 74 c N -1.014 117.367 118.600 -0.365 0.000 2.413 74 c HA -0.112 4.461 4.570 0.006 0.000 0.292 74 c C 2.326 176.211 174.090 -0.342 0.000 1.435 74 c CA 0.027 56.182 56.329 -0.290 0.000 1.791 74 c CB -1.037 41.328 42.510 -0.241 0.000 1.784 74 c HN 0.545 nan 8.230 nan 0.000 0.548 75 Q N 0.742 120.271 119.800 -0.453 0.000 2.432 75 Q HA 0.224 4.567 4.340 0.006 0.000 0.205 75 Q C 1.814 177.700 176.000 -0.190 0.000 0.945 75 Q CA 1.207 56.799 55.803 -0.352 0.000 0.924 75 Q CB -0.166 28.337 28.738 -0.392 0.000 1.016 75 Q HN 1.007 nan 8.270 nan 0.000 0.503 76 A N 1.821 124.538 122.820 -0.172 0.000 2.905 76 A HA -0.194 4.129 4.320 0.006 0.000 0.260 76 A C 0.061 177.618 177.584 -0.045 0.000 1.398 76 A CA 0.696 52.703 52.037 -0.051 0.000 0.840 76 A CB -2.184 16.817 19.000 0.001 0.000 1.059 76 A HN 0.376 nan 8.150 nan 0.000 0.647 77 D N -0.061 120.274 120.400 -0.108 0.000 2.658 77 D HA 0.116 4.759 4.640 0.006 0.000 0.230 77 D C 0.017 176.304 176.300 -0.023 0.000 1.118 77 D CA -0.307 53.647 54.000 -0.077 0.000 0.848 77 D CB 0.642 41.372 40.800 -0.117 0.000 1.160 77 D HN 0.302 nan 8.370 nan 0.000 0.497 78 P HA -0.216 nan 4.420 nan 0.000 0.216 78 P C 0.390 177.704 177.300 0.024 0.000 1.167 78 P CA 1.556 64.663 63.100 0.011 0.000 0.933 78 P CB -0.191 31.512 31.700 0.005 0.000 0.793 79 D N -0.879 119.530 120.400 0.014 0.000 2.652 79 D HA -0.002 4.642 4.640 0.006 0.000 0.247 79 D C 1.076 177.400 176.300 0.040 0.000 1.232 79 D CA 0.102 54.118 54.000 0.026 0.000 0.863 79 D CB -1.260 39.551 40.800 0.019 0.000 1.023 79 D HN 0.240 nan 8.370 nan 0.000 0.474 80 L N -0.759 120.502 121.223 0.063 0.000 2.693 80 L HA 0.135 4.478 4.340 0.006 0.000 0.235 80 L C 1.448 178.411 176.870 0.156 0.000 1.127 80 L CA -0.110 54.803 54.840 0.121 0.000 0.914 80 L CB 0.333 42.476 42.059 0.139 0.000 1.193 80 L HN -0.068 nan 8.230 nan 0.000 0.502 81 D N 0.327 120.787 120.400 0.100 0.000 2.117 81 D HA -0.187 4.457 4.640 0.006 0.000 0.197 81 D C 2.218 178.552 176.300 0.056 0.000 0.987 81 D CA 1.739 55.781 54.000 0.070 0.000 0.829 81 D CB 0.267 41.094 40.800 0.046 0.000 0.961 81 D HN 0.246 nan 8.370 nan 0.000 0.460 82 S N -0.960 114.775 115.700 0.058 0.000 2.607 82 S HA -0.040 4.434 4.470 0.006 0.000 0.224 82 S C 0.482 175.123 174.600 0.067 0.000 0.969 82 S CA 0.244 58.474 58.200 0.051 0.000 0.927 82 S CB 0.102 63.329 63.200 0.045 0.000 0.772 82 S HN -0.001 nan 8.310 nan 0.000 0.533 83 D N 1.487 121.945 120.400 0.096 0.000 2.755 83 D HA 0.359 5.002 4.640 0.006 0.000 0.257 83 D C -0.409 175.976 176.300 0.142 0.000 1.291 83 D CA -0.027 54.050 54.000 0.128 0.000 0.836 83 D CB 0.446 41.345 40.800 0.165 0.000 1.059 83 D HN 0.498 nan 8.370 nan 0.000 0.486 84 K N 0.664 121.105 120.400 0.068 0.000 2.328 84 K HA 0.331 4.654 4.320 0.006 0.000 0.246 84 K C -0.333 176.277 176.600 0.016 0.000 0.955 84 K CA -0.990 55.296 56.287 -0.001 0.000 0.817 84 K CB 2.064 34.489 32.500 -0.125 0.000 1.208 84 K HN -0.085 nan 8.250 nan 0.000 0.432 85 D N 0.205 120.623 120.400 0.031 0.000 2.511 85 D HA -0.048 4.595 4.640 0.006 0.000 0.276 85 D C 0.943 177.255 176.300 0.020 0.000 1.220 85 D CA -0.389 53.640 54.000 0.048 0.000 1.077 85 D CB 0.388 41.250 40.800 0.104 0.000 1.126 85 D HN 0.583 nan 8.370 nan 0.000 0.583 86 E N -0.677 119.539 120.200 0.027 0.000 2.265 86 E HA -0.204 4.149 4.350 0.006 0.000 0.196 86 E C 1.420 178.010 176.600 -0.016 0.000 0.996 86 E CA 1.746 58.149 56.400 0.005 0.000 0.832 86 E CB -0.984 28.722 29.700 0.010 0.000 0.756 86 E HN 0.603 nan 8.360 nan 0.000 0.491 87 T N -3.125 111.419 114.554 -0.016 0.000 3.148 87 T HA 0.325 4.678 4.350 0.006 0.000 0.253 87 T C 1.487 176.141 174.700 -0.077 0.000 1.134 87 T CA 0.786 62.846 62.100 -0.068 0.000 1.051 87 T CB -0.040 68.739 68.868 -0.148 0.000 0.959 87 T HN 0.404 nan 8.240 nan 0.000 0.525 88 G N 0.910 109.669 108.800 -0.068 0.000 2.176 88 G HA2 -0.047 3.916 3.960 0.006 0.000 0.253 88 G HA3 -0.047 3.916 3.960 0.006 0.000 0.253 88 G C 0.284 175.074 174.900 -0.183 0.000 0.979 88 G CA -0.099 44.926 45.100 -0.125 0.000 0.641 88 G HN 1.213 nan 8.290 nan 0.000 0.530 89 A N -0.157 122.631 122.820 -0.055 0.000 2.388 89 A HA 0.650 4.973 4.320 0.006 0.000 0.257 89 A C 0.117 177.691 177.584 -0.017 0.000 1.095 89 A CA -0.311 51.749 52.037 0.037 0.000 0.791 89 A CB 0.207 19.396 19.000 0.315 0.000 1.029 89 A HN 0.634 nan 8.150 nan 0.000 0.489 90 Y N 1.392 121.775 120.300 0.138 0.000 2.442 90 Y HA 0.299 4.851 4.550 0.005 0.000 0.330 90 Y C 0.499 176.472 175.900 0.123 0.000 1.129 90 Y CA 0.348 58.517 58.100 0.116 0.000 1.365 90 Y CB 0.418 38.940 38.460 0.103 0.000 1.233 90 Y HN 0.450 nan 8.280 nan 0.000 0.529 91 L N 5.515 126.893 121.223 0.258 0.000 2.292 91 L HA 0.496 4.839 4.340 0.006 0.000 0.284 91 L C -0.442 176.538 176.870 0.182 0.000 1.065 91 L CA -0.248 54.692 54.840 0.167 0.000 0.806 91 L CB 0.673 42.803 42.059 0.117 0.000 1.175 91 L HN 0.531 nan 8.230 nan 0.000 0.431 92 I N 2.277 122.911 120.570 0.107 0.000 2.534 92 I HA 0.149 4.322 4.170 0.006 0.000 0.288 92 I C -0.758 175.338 176.117 -0.036 0.000 1.077 92 I CA -0.447 60.903 61.300 0.083 0.000 1.051 92 I CB 2.399 40.446 38.000 0.078 0.000 1.234 92 I HN 0.480 nan 8.210 nan 0.000 0.425 93 D N 7.045 127.396 120.400 -0.081 0.000 2.896 93 D HA 0.237 4.880 4.640 0.006 0.000 0.240 93 D C -0.278 175.857 176.300 -0.274 0.000 1.193 93 D CA -0.016 53.901 54.000 -0.137 0.000 0.983 93 D CB 0.173 40.914 40.800 -0.098 0.000 1.074 93 D HN 0.269 nan 8.370 nan 0.000 0.496 94 R N 0.448 120.797 120.500 -0.252 0.000 2.781 94 R HA 0.280 4.623 4.340 0.006 0.000 0.269 94 R C -0.759 175.468 176.300 -0.122 0.000 1.025 94 R CA -0.747 55.173 56.100 -0.300 0.000 0.914 94 R CB 0.538 30.565 30.300 -0.455 0.000 1.236 94 R HN 0.226 nan 8.270 nan 0.000 0.465 95 D N 2.863 123.239 120.400 -0.040 0.000 2.317 95 D HA 0.113 4.756 4.640 0.006 0.000 0.252 95 D C -1.447 174.920 176.300 0.113 0.000 1.174 95 D CA -1.507 52.525 54.000 0.053 0.000 0.866 95 D CB 1.499 42.394 40.800 0.158 0.000 1.127 95 D HN 0.066 nan 8.370 nan 0.000 0.467 96 P HA -0.110 nan 4.420 nan 0.000 0.222 96 P C 1.359 178.849 177.300 0.317 0.000 1.153 96 P CA 0.985 64.270 63.100 0.308 0.000 0.798 96 P CB 0.021 31.934 31.700 0.355 0.000 0.796 97 T N -3.597 110.998 114.554 0.067 0.000 2.821 97 T HA -0.152 4.201 4.350 0.006 0.000 0.267 97 T C 1.836 176.467 174.700 -0.115 0.000 1.046 97 T CA 0.971 63.024 62.100 -0.077 0.000 1.139 97 T CB -1.478 67.199 68.868 -0.319 0.000 0.871 97 T HN 0.096 nan 8.240 nan 0.000 0.454 98 Y N -0.404 119.990 120.300 0.156 0.000 2.516 98 Y HA 0.277 4.833 4.550 0.009 0.000 0.291 98 Y C 1.992 177.994 175.900 0.171 0.000 1.131 98 Y CA -0.051 58.129 58.100 0.133 0.000 1.281 98 Y CB -0.303 38.216 38.460 0.098 0.000 1.013 98 Y HN 0.249 nan 8.280 nan 0.000 0.554 99 F N 0.457 120.479 119.950 0.120 0.000 2.325 99 F HA -0.028 4.501 4.527 0.004 0.000 0.299 99 F C 2.284 178.022 175.800 -0.103 0.000 1.090 99 F CA 0.932 58.910 58.000 -0.036 0.000 1.392 99 F CB -0.377 38.459 39.000 -0.274 0.000 1.053 99 F HN 0.021 nan 8.300 nan 0.000 0.521 100 G N 1.305 110.107 108.800 0.004 0.000 2.631 100 G HA2 -0.300 3.663 3.960 0.006 0.000 0.219 100 G HA3 -0.300 3.663 3.960 0.006 0.000 0.219 100 G C -0.795 174.041 174.900 -0.107 0.000 1.214 100 G CA 1.167 46.271 45.100 0.006 0.000 0.785 100 G HN 0.284 nan 8.290 nan 0.000 0.596 101 P HA 0.016 nan 4.420 nan 0.000 0.220 101 P C 2.042 179.310 177.300 -0.054 0.000 1.148 101 P CA 0.559 63.663 63.100 0.007 0.000 0.803 101 P CB -0.019 31.724 31.700 0.072 0.000 0.782 102 V N -0.333 119.489 119.914 -0.154 0.000 2.270 102 V HA -0.202 3.921 4.120 0.006 0.000 0.245 102 V C 2.330 178.228 176.094 -0.327 0.000 1.043 102 V CA 1.562 63.748 62.300 -0.189 0.000 1.014 102 V CB -1.243 30.455 31.823 -0.210 0.000 0.645 102 V HN 0.057 nan 8.190 nan 0.000 0.447 103 L N 0.721 121.521 121.223 -0.705 0.000 2.083 103 L HA -0.109 4.234 4.340 0.006 0.000 0.209 103 L C 2.082 178.751 176.870 -0.335 0.000 1.083 103 L CA 1.879 56.356 54.840 -0.605 0.000 0.752 103 L CB -1.078 40.491 42.059 -0.817 0.000 0.899 103 L HN 0.305 nan 8.230 nan 0.000 0.433 104 N N -1.426 117.104 118.700 -0.283 0.000 2.188 104 N HA -0.267 4.476 4.740 0.006 0.000 0.184 104 N C 1.865 177.049 175.510 -0.544 0.000 1.018 104 N CA 1.385 54.219 53.050 -0.360 0.000 0.858 104 N CB -0.360 38.037 38.487 -0.150 0.000 0.989 104 N HN 0.576 nan 8.380 nan 0.000 0.426 105 Y N 0.997 121.115 120.300 -0.303 0.000 2.181 105 Y HA -0.052 4.501 4.550 0.004 0.000 0.288 105 Y C 1.919 177.713 175.900 -0.177 0.000 1.146 105 Y CA 1.394 59.392 58.100 -0.170 0.000 1.164 105 Y CB -0.359 38.059 38.460 -0.070 0.000 0.982 105 Y HN 0.039 nan 8.280 nan 0.000 0.515 106 L N -0.264 120.800 121.223 -0.266 0.000 2.141 106 L HA -0.187 4.157 4.340 0.006 0.000 0.209 106 L C 2.537 179.225 176.870 -0.303 0.000 1.094 106 L CA 1.359 56.027 54.840 -0.288 0.000 0.763 106 L CB -0.456 41.518 42.059 -0.142 0.000 0.908 106 L HN 0.151 nan 8.230 nan 0.000 0.437 107 R N -0.666 119.632 120.500 -0.336 0.000 2.073 107 R HA -0.120 4.224 4.340 0.006 0.000 0.229 107 R C 1.654 177.831 176.300 -0.205 0.000 1.120 107 R CA 1.548 57.488 56.100 -0.266 0.000 0.967 107 R CB -0.053 30.091 30.300 -0.260 0.000 0.862 107 R HN 0.594 nan 8.270 nan 0.000 0.436 108 H N -4.130 114.855 119.070 -0.141 0.000 3.398 108 H HA 0.362 4.920 4.556 0.004 0.000 0.260 108 H C 0.888 176.122 175.328 -0.157 0.000 1.189 108 H CA -0.016 55.964 56.048 -0.114 0.000 1.145 108 H CB 0.362 30.093 29.762 -0.052 0.000 1.599 108 H HN 0.199 nan 8.280 nan 0.000 0.615 109 G N 0.763 109.492 108.800 -0.117 0.000 2.179 109 G HA2 -0.278 3.686 3.960 0.006 0.000 0.260 109 G HA3 -0.278 3.686 3.960 0.006 0.000 0.260 109 G C -0.123 174.856 174.900 0.132 0.000 0.977 109 G CA 0.319 45.251 45.100 -0.280 0.000 0.641 109 G HN 0.395 nan 8.290 nan 0.000 0.533 110 K N -0.264 120.373 120.400 0.395 0.000 2.156 110 K HA 0.665 4.989 4.320 0.006 0.000 0.254 110 K C -0.251 176.603 176.600 0.424 0.000 0.950 110 K CA -1.237 55.237 56.287 0.312 0.000 0.849 110 K CB 2.165 34.694 32.500 0.048 0.000 1.100 110 K HN 0.283 nan 8.250 nan 0.000 0.434 111 L N 2.517 123.905 121.223 0.275 0.000 2.260 111 L HA 0.273 4.616 4.340 0.006 0.000 0.289 111 L C -1.091 175.865 176.870 0.143 0.000 1.057 111 L CA -0.287 54.665 54.840 0.187 0.000 0.811 111 L CB 0.879 42.982 42.059 0.074 0.000 1.184 111 L HN 0.263 nan 8.230 nan 0.000 0.429 112 V N 7.259 127.268 119.914 0.158 0.000 2.443 112 V HA 0.508 4.631 4.120 0.006 0.000 0.293 112 V C -0.109 176.044 176.094 0.099 0.000 1.021 112 V CA -0.402 61.968 62.300 0.117 0.000 0.848 112 V CB 1.519 33.423 31.823 0.135 0.000 0.998 112 V HN 0.617 nan 8.190 nan 0.000 0.424 113 I N 4.357 124.973 120.570 0.077 0.000 2.466 113 I HA 0.440 4.613 4.170 0.006 0.000 0.289 113 I C -0.222 175.935 176.117 0.066 0.000 1.026 113 I CA -0.717 60.630 61.300 0.078 0.000 1.078 113 I CB 2.117 40.163 38.000 0.076 0.000 1.249 113 I HN 0.514 nan 8.210 nan 0.000 0.429 114 N N 5.141 123.881 118.700 0.067 0.000 2.381 114 N HA 0.004 4.748 4.740 0.006 0.000 0.241 114 N C 1.077 176.618 175.510 0.052 0.000 1.279 114 N CA -0.085 52.998 53.050 0.054 0.000 0.896 114 N CB 0.864 39.381 38.487 0.050 0.000 1.118 114 N HN 0.640 nan 8.380 nan 0.000 0.438 115 K N 0.144 120.568 120.400 0.041 0.000 2.209 115 K HA -0.160 4.164 4.320 0.006 0.000 0.204 115 K C 0.742 177.367 176.600 0.042 0.000 1.048 115 K CA 1.570 57.879 56.287 0.037 0.000 0.940 115 K CB 0.023 32.540 32.500 0.029 0.000 0.729 115 K HN 0.596 nan 8.250 nan 0.000 0.451 116 D N 0.749 121.175 120.400 0.044 0.000 2.333 116 D HA -0.092 4.551 4.640 0.006 0.000 0.208 116 D C 0.455 176.797 176.300 0.070 0.000 0.984 116 D CA -0.085 53.943 54.000 0.047 0.000 0.873 116 D CB 0.002 40.824 40.800 0.036 0.000 0.935 116 D HN 0.188 nan 8.370 nan 0.000 0.521 117 L N 1.788 123.063 121.223 0.087 0.000 2.319 117 L HA 0.394 4.737 4.340 0.006 0.000 0.280 117 L C -0.031 176.941 176.870 0.170 0.000 1.099 117 L CA -0.404 54.525 54.840 0.148 0.000 0.828 117 L CB 0.968 43.116 42.059 0.148 0.000 1.150 117 L HN 0.059 nan 8.230 nan 0.000 0.442 118 A N 4.141 127.099 122.820 0.230 0.000 2.491 118 A HA 0.191 4.515 4.320 0.006 0.000 0.261 118 A C 1.056 178.668 177.584 0.046 0.000 1.101 118 A CA -0.232 51.871 52.037 0.110 0.000 0.772 118 A CB -0.089 18.952 19.000 0.068 0.000 1.043 118 A HN 0.927 nan 8.150 nan 0.000 0.501 119 E N 1.942 122.154 120.200 0.019 0.000 2.160 119 E HA -0.205 4.148 4.350 0.006 0.000 0.195 119 E C 1.391 177.945 176.600 -0.077 0.000 0.991 119 E CA 1.950 58.345 56.400 -0.008 0.000 0.810 119 E CB -0.050 29.647 29.700 -0.004 0.000 0.742 119 E HN 0.853 nan 8.360 nan 0.000 0.466 120 E N -0.291 119.847 120.200 -0.104 0.000 2.160 120 E HA -0.125 4.228 4.350 0.006 0.000 0.195 120 E C 2.079 178.509 176.600 -0.283 0.000 0.991 120 E CA 1.207 57.519 56.400 -0.147 0.000 0.810 120 E CB -0.497 29.133 29.700 -0.116 0.000 0.742 120 E HN 0.381 nan 8.360 nan 0.000 0.466 121 G N 0.174 108.657 108.800 -0.528 0.000 2.404 121 G HA2 -0.225 3.739 3.960 0.006 0.000 0.215 121 G HA3 -0.225 3.739 3.960 0.006 0.000 0.215 121 G C 1.710 176.208 174.900 -0.671 0.000 1.174 121 G CA 0.851 45.207 45.100 -1.239 0.000 0.780 121 G HN 0.199 nan 8.290 nan 0.000 0.537 122 V N 0.748 120.498 119.914 -0.274 0.000 2.427 122 V HA -0.105 4.019 4.120 0.006 0.000 0.248 122 V C 2.663 178.741 176.094 -0.027 0.000 1.051 122 V CA 1.495 63.795 62.300 0.000 0.000 1.048 122 V CB -0.401 31.463 31.823 0.069 0.000 0.666 122 V HN 0.346 nan 8.190 nan 0.000 0.456 123 L N 0.870 122.047 121.223 -0.076 0.000 2.012 123 L HA -0.188 4.156 4.340 0.006 0.000 0.210 123 L C 2.455 179.296 176.870 -0.049 0.000 1.073 123 L CA 2.536 57.341 54.840 -0.058 0.000 0.748 123 L CB -0.750 41.269 42.059 -0.067 0.000 0.891 123 L HN 0.441 nan 8.230 nan 0.000 0.431 124 E N -0.500 119.645 120.200 -0.092 0.000 2.110 124 E HA -0.218 4.135 4.350 0.006 0.000 0.193 124 E C 1.958 178.545 176.600 -0.020 0.000 0.988 124 E CA 1.477 57.834 56.400 -0.072 0.000 0.804 124 E CB -0.148 29.478 29.700 -0.123 0.000 0.745 124 E HN 0.540 nan 8.360 nan 0.000 0.458 125 E N 0.319 120.528 120.200 0.016 0.000 2.046 125 E HA -0.078 4.275 4.350 0.006 0.000 0.190 125 E C 2.106 178.841 176.600 0.226 0.000 0.982 125 E CA 1.169 57.642 56.400 0.122 0.000 0.800 125 E CB -0.782 29.103 29.700 0.308 0.000 0.756 125 E HN 0.386 nan 8.360 nan 0.000 0.449 126 A N 1.654 124.580 122.820 0.177 0.000 1.948 126 A HA -0.254 4.070 4.320 0.006 0.000 0.220 126 A C 2.058 179.699 177.584 0.096 0.000 1.177 126 A CA 1.860 53.984 52.037 0.145 0.000 0.636 126 A CB -0.507 18.508 19.000 0.026 0.000 0.815 126 A HN 0.258 nan 8.150 nan 0.000 0.449 127 E N -1.638 118.590 120.200 0.047 0.000 2.072 127 E HA -0.118 4.235 4.350 0.006 0.000 0.190 127 E C 1.786 178.384 176.600 -0.003 0.000 0.982 127 E CA 1.093 57.503 56.400 0.015 0.000 0.803 127 E CB -0.269 29.430 29.700 -0.001 0.000 0.755 127 E HN 0.703 nan 8.360 nan 0.000 0.453 128 F N 0.726 120.573 119.950 -0.172 0.000 2.095 128 F HA -0.241 4.289 4.527 0.006 0.000 0.298 128 F C 1.667 177.269 175.800 -0.330 0.000 1.104 128 F CA 1.553 59.358 58.000 -0.325 0.000 1.232 128 F CB -0.268 38.404 39.000 -0.546 0.000 0.987 128 F HN -0.001 nan 8.300 nan 0.000 0.475 129 Y N -0.032 120.263 120.300 -0.010 0.000 2.561 129 Y HA -0.009 4.544 4.550 0.005 0.000 0.291 129 Y C 0.964 176.869 175.900 0.008 0.000 1.141 129 Y CA 0.565 58.661 58.100 -0.006 0.000 1.303 129 Y CB -0.658 37.917 38.460 0.192 0.000 1.015 129 Y HN 0.158 nan 8.280 nan 0.000 0.547 130 N N 0.891 119.636 118.700 0.074 0.000 2.708 130 N HA -0.212 4.531 4.740 0.006 0.000 0.255 130 N C -1.247 174.312 175.510 0.081 0.000 1.046 130 N CA 0.278 53.355 53.050 0.046 0.000 0.715 130 N CB -1.357 37.136 38.487 0.009 0.000 0.895 130 N HN 0.378 nan 8.380 nan 0.000 0.545 131 I N 1.168 121.794 120.570 0.093 0.000 2.377 131 I HA 0.115 4.289 4.170 0.006 0.000 0.282 131 I C 1.762 177.887 176.117 0.013 0.000 1.091 131 I CA -0.315 61.031 61.300 0.077 0.000 1.207 131 I CB 0.431 38.495 38.000 0.108 0.000 1.429 131 I HN 0.341 nan 8.210 nan 0.000 0.491 132 T N -0.016 114.546 114.554 0.013 0.000 2.720 132 T HA -0.218 4.136 4.350 0.006 0.000 0.268 132 T C 1.970 176.652 174.700 -0.030 0.000 1.037 132 T CA 1.819 63.913 62.100 -0.009 0.000 1.144 132 T CB -0.372 68.493 68.868 -0.004 0.000 0.864 132 T HN 0.617 nan 8.240 nan 0.000 0.444 133 S N 1.831 117.525 115.700 -0.010 0.000 2.402 133 S HA 0.021 4.495 4.470 0.006 0.000 0.229 133 S C 1.969 176.461 174.600 -0.180 0.000 1.021 133 S CA 0.784 58.971 58.200 -0.021 0.000 0.974 133 S CB -0.718 62.542 63.200 0.101 0.000 0.800 133 S HN 0.342 nan 8.310 nan 0.000 0.484 134 L N 1.725 122.733 121.223 -0.358 0.000 2.072 134 L HA 0.237 4.581 4.340 0.006 0.000 0.205 134 L C 2.165 178.882 176.870 -0.255 0.000 1.079 134 L CA 1.297 55.793 54.840 -0.573 0.000 0.752 134 L CB -0.684 40.976 42.059 -0.665 0.000 0.906 134 L HN 0.308 nan 8.230 nan 0.000 0.436 135 I N -0.275 120.209 120.570 -0.143 0.000 2.194 135 I HA -0.372 3.802 4.170 0.006 0.000 0.246 135 I C 2.595 178.667 176.117 -0.075 0.000 1.093 135 I CA 1.740 62.992 61.300 -0.080 0.000 1.355 135 I CB -0.465 37.508 38.000 -0.046 0.000 1.046 135 I HN 0.328 nan 8.210 nan 0.000 0.413 136 K N 1.180 121.536 120.400 -0.074 0.000 2.026 136 K HA -0.166 4.157 4.320 0.006 0.000 0.208 136 K C 2.204 178.771 176.600 -0.055 0.000 1.048 136 K CA 1.346 57.602 56.287 -0.052 0.000 0.929 136 K CB -0.073 32.404 32.500 -0.037 0.000 0.713 136 K HN 0.262 nan 8.250 nan 0.000 0.439 137 L N 0.543 121.715 121.223 -0.085 0.000 2.042 137 L HA -0.206 4.137 4.340 0.006 0.000 0.210 137 L C 2.376 179.212 176.870 -0.055 0.000 1.076 137 L CA 1.012 55.811 54.840 -0.070 0.000 0.749 137 L CB -0.413 41.581 42.059 -0.108 0.000 0.893 137 L HN 0.052 nan 8.230 nan 0.000 0.432 138 V N -0.297 119.574 119.914 -0.073 0.000 2.307 138 V HA -0.263 3.861 4.120 0.006 0.000 0.245 138 V C 2.425 178.498 176.094 -0.035 0.000 1.045 138 V CA 1.673 63.944 62.300 -0.048 0.000 1.024 138 V CB -0.546 31.245 31.823 -0.053 0.000 0.651 138 V HN 0.397 nan 8.190 nan 0.000 0.449 139 K N -0.116 120.261 120.400 -0.038 0.000 2.097 139 K HA -0.194 4.129 4.320 0.006 0.000 0.206 139 K C 1.907 178.494 176.600 -0.021 0.000 1.049 139 K CA 1.660 57.930 56.287 -0.029 0.000 0.933 139 K CB -0.285 32.198 32.500 -0.028 0.000 0.717 139 K HN 0.457 nan 8.250 nan 0.000 0.442 140 D N 0.773 121.161 120.400 -0.020 0.000 2.117 140 D HA -0.152 4.491 4.640 0.006 0.000 0.197 140 D C 1.794 178.089 176.300 -0.008 0.000 0.987 140 D CA 1.128 55.121 54.000 -0.012 0.000 0.829 140 D CB -0.030 40.764 40.800 -0.010 0.000 0.961 140 D HN -0.015 nan 8.370 nan 0.000 0.460 141 K N 1.086 121.481 120.400 -0.009 0.000 2.032 141 K HA -0.077 4.247 4.320 0.006 0.000 0.209 141 K C 2.077 178.675 176.600 -0.003 0.000 1.048 141 K CA 0.926 57.211 56.287 -0.003 0.000 0.927 141 K CB -0.618 31.882 32.500 -0.000 0.000 0.712 141 K HN 0.135 nan 8.250 nan 0.000 0.441 142 I N 0.312 120.877 120.570 -0.009 0.000 2.208 142 I HA -0.301 3.872 4.170 0.006 0.000 0.245 142 I C 2.311 178.423 176.117 -0.007 0.000 1.097 142 I CA 1.459 62.754 61.300 -0.009 0.000 1.363 142 I CB -0.241 37.749 38.000 -0.017 0.000 1.051 142 I HN 0.159 nan 8.210 nan 0.000 0.413 143 R N 0.898 121.393 120.500 -0.008 0.000 2.120 143 R HA -0.180 4.163 4.340 0.006 0.000 0.234 143 R C 2.066 178.363 176.300 -0.003 0.000 1.123 143 R CA 1.521 57.617 56.100 -0.006 0.000 0.975 143 R CB -0.334 29.962 30.300 -0.007 0.000 0.866 143 R HN 0.590 nan 8.270 nan 0.000 0.446 144 E N 0.783 120.982 120.200 -0.002 0.000 2.427 144 E HA -0.063 4.290 4.350 0.006 0.000 0.196 144 E C 0.465 177.066 176.600 0.001 0.000 1.028 144 E CA 0.060 56.460 56.400 0.000 0.000 0.864 144 E CB 0.074 29.775 29.700 0.002 0.000 0.813 144 E HN 0.190 nan 8.360 nan 0.000 0.514 145 R N 0.000 120.501 120.500 0.001 0.000 2.786 145 R HA 0.000 4.343 4.340 0.006 0.000 0.208 145 R CA 0.000 56.101 56.100 0.002 0.000 0.921 145 R CB 0.000 30.301 30.300 0.002 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535