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 3kg5_1_A DATA FIRST_RESID 43 DATA SEQUENCE cSRIWQSPRF IARKRGFTVK MHcYMNSASG NVSWLWKQEM DENPQQLKLE DATA SEQUENCE KGRMEESQNE SLATLTIQGI RFEDNGIYFc QQKcNNTSEV YQGCGTELRV DATA SEQUENCE MGF 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 c HA 0.000 nan 4.570 nan 0.000 0.325 43 c C 0.000 174.156 174.090 0.111 0.000 1.270 43 c CA 0.000 56.255 56.329 -0.123 0.000 1.963 43 c CB 0.000 42.327 42.510 -0.304 0.000 2.134 44 S N 1.026 116.796 115.700 0.116 0.000 2.472 44 S HA 0.546 5.014 4.470 -0.003 0.000 0.303 44 S C -0.506 174.314 174.600 0.367 0.000 1.099 44 S CA -0.348 57.978 58.200 0.209 0.000 1.077 44 S CB 1.092 64.365 63.200 0.123 0.000 1.031 44 S HN 0.534 nan 8.310 nan 0.000 0.487 45 R N 3.371 124.029 120.500 0.263 0.000 2.449 45 R HA 0.189 4.527 4.340 -0.003 0.000 0.296 45 R C -0.711 175.731 176.300 0.236 0.000 1.047 45 R CA 0.029 56.248 56.100 0.198 0.000 1.018 45 R CB -0.027 30.334 30.300 0.102 0.000 0.962 45 R HN 0.598 nan 8.270 nan 0.000 0.428 46 I N 4.927 125.643 120.570 0.243 0.000 2.474 46 I HA 0.127 4.295 4.170 -0.003 0.000 0.287 46 I C 0.001 176.312 176.117 0.323 0.000 1.048 46 I CA -0.138 61.308 61.300 0.244 0.000 1.383 46 I CB 0.850 38.952 38.000 0.170 0.000 1.412 46 I HN 0.550 nan 8.210 nan 0.000 0.531 47 W N 7.793 129.177 121.300 0.139 0.000 2.463 47 W HA 0.368 5.026 4.660 -0.003 0.000 0.316 47 W C -1.230 175.424 176.519 0.226 0.000 1.004 47 W CA -0.630 56.801 57.345 0.144 0.000 1.309 47 W CB 1.301 30.822 29.460 0.102 0.000 1.288 47 W HN 0.563 nan 8.180 nan 0.000 0.423 48 Q N 3.240 122.803 119.800 -0.395 0.000 2.230 48 Q HA 0.409 4.747 4.340 -0.003 0.000 0.248 48 Q C -0.471 175.148 176.000 -0.636 0.000 0.915 48 Q CA -0.040 55.565 55.803 -0.330 0.000 0.900 48 Q CB 2.394 31.005 28.738 -0.212 0.000 1.229 48 Q HN 0.419 nan 8.270 nan 0.000 0.439 49 S N 2.272 117.841 115.700 -0.219 0.000 2.537 49 S HA 0.619 5.087 4.470 -0.003 0.000 0.270 49 S C -2.843 171.801 174.600 0.073 0.000 1.142 49 S CA -1.279 56.841 58.200 -0.134 0.000 0.870 49 S CB 1.905 65.103 63.200 -0.004 0.000 1.112 49 S HN 0.332 nan 8.310 nan 0.000 0.466 50 P HA 0.372 nan 4.420 nan 0.000 0.279 50 P C 0.242 177.506 177.300 -0.060 0.000 1.276 50 P CA -0.602 62.494 63.100 -0.007 0.000 0.801 50 P CB 0.884 32.599 31.700 0.025 0.000 1.127 51 R N -0.303 120.183 120.500 -0.023 0.000 2.090 51 R HA 0.031 4.370 4.340 -0.003 0.000 0.228 51 R C 0.007 176.385 176.300 0.130 0.000 1.110 51 R CA 1.027 57.129 56.100 0.004 0.000 0.973 51 R CB -0.047 30.272 30.300 0.033 0.000 0.869 51 R HN 0.539 nan 8.270 nan 0.000 0.440 52 F N 0.019 119.940 119.950 -0.048 0.000 2.635 52 F HA 0.497 5.022 4.527 -0.003 0.000 0.314 52 F C -1.875 173.902 175.800 -0.039 0.000 1.119 52 F CA -1.049 56.929 58.000 -0.036 0.000 1.000 52 F CB 1.330 40.318 39.000 -0.020 0.000 1.278 52 F HN -0.258 nan 8.300 nan 0.000 0.446 53 I N 4.440 124.464 120.570 -0.910 0.000 2.730 53 I HA 0.785 4.954 4.170 -0.003 0.000 0.298 53 I C -0.950 174.659 176.117 -0.846 0.000 1.089 53 I CA -1.244 59.602 61.300 -0.756 0.000 1.041 53 I CB 2.172 39.937 38.000 -0.393 0.000 1.235 53 I HN 0.849 nan 8.210 nan 0.000 0.423 54 A N 5.825 128.304 122.820 -0.568 0.000 2.343 54 A HA 0.902 5.220 4.320 -0.003 0.000 0.308 54 A C -0.674 176.753 177.584 -0.261 0.000 1.092 54 A CA -0.535 51.282 52.037 -0.366 0.000 0.751 54 A CB 1.192 20.056 19.000 -0.227 0.000 1.203 54 A HN 0.811 nan 8.150 nan 0.000 0.452 55 R N 1.471 121.837 120.500 -0.223 0.000 2.604 55 R HA 0.313 4.651 4.340 -0.003 0.000 0.270 55 R C -0.977 175.268 176.300 -0.093 0.000 1.052 55 R CA -0.854 55.117 56.100 -0.214 0.000 0.902 55 R CB 2.412 32.563 30.300 -0.249 0.000 1.233 55 R HN 0.774 nan 8.270 nan 0.000 0.455 56 K N 2.563 122.968 120.400 0.008 0.000 2.414 56 K HA 0.051 4.369 4.320 -0.003 0.000 0.272 56 K C 0.156 176.929 176.600 0.288 0.000 0.993 56 K CA 0.036 56.447 56.287 0.207 0.000 0.964 56 K CB 0.499 33.254 32.500 0.425 0.000 0.925 56 K HN 0.524 nan 8.250 nan 0.000 0.487 57 R N 0.489 121.069 120.500 0.133 0.000 2.817 57 R HA 0.040 4.378 4.340 -0.003 0.000 0.264 57 R C 0.918 177.265 176.300 0.078 0.000 1.009 57 R CA 0.369 56.524 56.100 0.092 0.000 1.133 57 R CB -0.188 30.200 30.300 0.147 0.000 1.013 57 R HN 0.833 nan 8.270 nan 0.000 0.453 58 G N 0.502 109.314 108.800 0.020 0.000 2.363 58 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.238 58 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.238 58 G C 0.006 174.830 174.900 -0.127 0.000 1.062 58 G CA 0.178 45.227 45.100 -0.086 0.000 0.629 58 G HN 0.514 nan 8.290 nan 0.000 0.514 59 F N 2.480 122.402 119.950 -0.047 0.000 2.485 59 F HA 0.500 5.025 4.527 -0.003 0.000 0.327 59 F C 1.581 177.330 175.800 -0.085 0.000 1.203 59 F CA 0.798 58.762 58.000 -0.060 0.000 1.295 59 F CB 0.763 39.723 39.000 -0.066 0.000 1.191 59 F HN 0.257 nan 8.300 nan 0.000 0.588 60 T N -0.794 113.834 114.554 0.123 0.000 2.934 60 T HA 0.754 5.102 4.350 -0.003 0.000 0.283 60 T C -0.848 173.827 174.700 -0.041 0.000 1.005 60 T CA -0.761 61.337 62.100 -0.004 0.000 1.041 60 T CB 1.534 70.383 68.868 -0.032 0.000 1.042 60 T HN 0.375 nan 8.240 nan 0.000 0.505 61 V N 1.911 121.746 119.914 -0.131 0.000 2.808 61 V HA 0.519 4.637 4.120 -0.003 0.000 0.308 61 V C -0.592 175.339 176.094 -0.271 0.000 1.099 61 V CA -0.975 61.208 62.300 -0.195 0.000 0.920 61 V CB 2.338 34.019 31.823 -0.237 0.000 1.014 61 V HN 0.950 nan 8.190 nan 0.000 0.425 62 K N 4.713 124.945 120.400 -0.280 0.000 2.207 62 K HA 0.779 5.097 4.320 -0.003 0.000 0.255 62 K C -1.087 175.168 176.600 -0.575 0.000 0.941 62 K CA -0.620 55.435 56.287 -0.386 0.000 0.825 62 K CB 2.297 34.636 32.500 -0.268 0.000 1.119 62 K HN 0.539 nan 8.250 nan 0.000 0.430 63 M N 2.576 121.779 119.600 -0.661 0.000 2.465 63 M HA 0.345 4.823 4.480 -0.003 0.000 0.316 63 M C -0.792 175.215 176.300 -0.488 0.000 1.121 63 M CA -0.827 54.124 55.300 -0.583 0.000 0.934 63 M CB 1.791 34.111 32.600 -0.466 0.000 1.692 63 M HN 0.484 nan 8.290 nan 0.000 0.444 64 H N 0.400 119.517 119.070 0.078 0.000 2.573 64 H HA 0.587 5.141 4.556 -0.003 0.000 0.351 64 H C -1.074 174.319 175.328 0.109 0.000 1.163 64 H CA -0.920 55.180 56.048 0.087 0.000 1.205 64 H CB 2.196 32.023 29.762 0.108 0.000 1.605 64 H HN 0.778 nan 8.280 nan 0.000 0.525 65 c N 4.017 122.656 118.600 0.065 0.000 2.727 65 c HA 0.389 4.957 4.570 -0.003 0.000 0.369 65 c C -1.385 172.629 174.090 -0.126 0.000 1.067 65 c CA -0.622 55.700 56.329 -0.012 0.000 1.273 65 c CB -1.302 41.092 42.510 -0.193 0.000 1.778 65 c HN 0.720 nan 8.230 nan 0.000 0.467 66 Y N 7.338 127.719 120.300 0.135 0.000 2.341 66 Y HA 0.669 5.217 4.550 -0.003 0.000 0.340 66 Y C 0.552 176.537 175.900 0.141 0.000 0.997 66 Y CA -0.448 57.749 58.100 0.161 0.000 1.149 66 Y CB 1.087 39.695 38.460 0.247 0.000 1.171 66 Y HN 0.798 nan 8.280 nan 0.000 0.494 67 M N 0.417 120.135 119.600 0.197 0.000 2.891 67 M HA 0.487 4.965 4.480 -0.003 0.000 0.319 67 M C 0.001 176.369 176.300 0.113 0.000 1.395 67 M CA -0.664 54.724 55.300 0.145 0.000 1.037 67 M CB 0.507 33.153 32.600 0.077 0.000 2.073 67 M HN 0.242 nan 8.290 nan 0.000 0.596 68 N N -1.086 117.656 118.700 0.069 0.000 2.145 68 N HA 0.192 4.930 4.740 -0.003 0.000 0.219 68 N C -0.040 175.483 175.510 0.022 0.000 1.266 68 N CA 0.651 53.730 53.050 0.048 0.000 0.902 68 N CB 0.704 39.215 38.487 0.041 0.000 1.078 68 N HN 1.079 nan 8.380 nan 0.000 0.513 69 S N -2.134 113.572 115.700 0.011 0.000 3.011 69 S HA -0.324 4.144 4.470 -0.003 0.000 0.278 69 S C 0.467 175.059 174.600 -0.013 0.000 1.300 69 S CA 0.607 58.805 58.200 -0.002 0.000 1.248 69 S CB -2.592 60.613 63.200 0.007 0.000 1.517 69 S HN 0.964 nan 8.310 nan 0.000 0.685 70 A N 0.634 123.442 122.820 -0.021 0.000 2.451 70 A HA 0.695 5.013 4.320 -0.003 0.000 0.266 70 A C 1.352 178.908 177.584 -0.048 0.000 1.119 70 A CA 0.649 52.668 52.037 -0.030 0.000 0.786 70 A CB -0.341 18.639 19.000 -0.034 0.000 1.061 70 A HN 1.664 nan 8.150 nan 0.000 0.503 71 S N 1.220 116.897 115.700 -0.039 0.000 3.319 71 S HA -0.226 4.242 4.470 -0.003 0.000 0.319 71 S C 1.452 176.024 174.600 -0.045 0.000 1.236 71 S CA 1.307 59.481 58.200 -0.043 0.000 0.964 71 S CB -1.544 61.620 63.200 -0.059 0.000 1.040 71 S HN 1.668 nan 8.310 nan 0.000 0.620 72 G N 1.543 110.321 108.800 -0.037 0.000 2.879 72 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.200 72 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.200 72 G C 0.235 175.118 174.900 -0.028 0.000 1.437 72 G CA 0.746 45.826 45.100 -0.034 0.000 0.835 72 G HN 0.922 nan 8.290 nan 0.000 0.640 73 N N -0.767 117.923 118.700 -0.016 0.000 2.580 73 N HA -0.133 4.605 4.740 -0.003 0.000 0.301 73 N C -0.122 175.375 175.510 -0.020 0.000 1.276 73 N CA 0.229 53.276 53.050 -0.006 0.000 0.711 73 N CB -0.375 38.114 38.487 0.003 0.000 0.978 73 N HN 0.268 nan 8.380 nan 0.000 0.538 74 V N 2.100 121.992 119.914 -0.037 0.000 2.881 74 V HA 0.417 4.535 4.120 -0.003 0.000 0.303 74 V C 0.740 176.789 176.094 -0.076 0.000 1.070 74 V CA 0.165 62.401 62.300 -0.107 0.000 1.074 74 V CB 1.512 33.205 31.823 -0.218 0.000 1.012 74 V HN 0.720 nan 8.190 nan 0.000 0.482 75 S N 1.774 117.395 115.700 -0.131 0.000 2.542 75 S HA 0.708 5.176 4.470 -0.003 0.000 0.293 75 S C -1.540 173.008 174.600 -0.088 0.000 1.089 75 S CA -0.874 57.323 58.200 -0.005 0.000 0.961 75 S CB 1.254 64.477 63.200 0.037 0.000 1.062 75 S HN 0.542 nan 8.310 nan 0.000 0.483 76 W N 1.532 122.878 121.300 0.077 0.000 2.520 76 W HA 0.701 5.359 4.660 -0.004 0.000 0.323 76 W C -0.454 176.154 176.519 0.149 0.000 1.062 76 W CA -0.709 56.705 57.345 0.114 0.000 1.215 76 W CB 0.946 30.461 29.460 0.092 0.000 1.340 76 W HN 0.467 nan 8.180 nan 0.000 0.516 77 L N 1.958 123.429 121.223 0.414 0.000 2.313 77 L HA 0.622 4.961 4.340 -0.003 0.000 0.268 77 L C -0.794 176.347 176.870 0.452 0.000 1.010 77 L CA -0.983 54.067 54.840 0.349 0.000 0.814 77 L CB 1.551 43.742 42.059 0.219 0.000 1.304 77 L HN 0.389 nan 8.230 nan 0.000 0.441 78 W N 1.478 122.832 121.300 0.091 0.000 2.950 78 W HA 0.536 5.196 4.660 -0.001 0.000 0.340 78 W C -1.249 175.246 176.519 -0.040 0.000 1.139 78 W CA -1.475 55.831 57.345 -0.065 0.000 1.188 78 W CB 1.600 30.970 29.460 -0.149 0.000 1.426 78 W HN 0.241 nan 8.180 nan 0.000 0.531 79 K N 3.603 124.018 120.400 0.024 0.000 2.637 79 K HA 0.099 4.417 4.320 -0.003 0.000 0.248 79 K C 0.274 176.683 176.600 -0.319 0.000 0.971 79 K CA -0.308 55.890 56.287 -0.147 0.000 0.858 79 K CB 1.837 34.396 32.500 0.098 0.000 1.170 79 K HN 0.413 nan 8.250 nan 0.000 0.443 80 Q N 2.033 121.512 119.800 -0.534 0.000 2.378 80 Q HA -0.010 4.329 4.340 -0.003 0.000 0.205 80 Q C -0.772 175.135 176.000 -0.155 0.000 0.954 80 Q CA 1.447 56.997 55.803 -0.421 0.000 0.901 80 Q CB 0.438 28.859 28.738 -0.530 0.000 0.981 80 Q HN 0.622 nan 8.270 nan 0.000 0.483 81 E N -2.526 117.606 120.200 -0.113 0.000 2.454 81 E HA 0.225 4.573 4.350 -0.003 0.000 0.279 81 E C -0.106 176.483 176.600 -0.019 0.000 1.029 81 E CA -0.587 55.787 56.400 -0.043 0.000 0.831 81 E CB 0.452 30.121 29.700 -0.051 0.000 1.405 81 E HN -0.122 nan 8.360 nan 0.000 0.463 82 M N 0.687 120.289 119.600 0.003 0.000 2.388 82 M HA -0.018 4.460 4.480 -0.003 0.000 0.265 82 M C 0.402 176.696 176.300 -0.010 0.000 1.088 82 M CA 1.330 56.638 55.300 0.014 0.000 1.134 82 M CB -0.715 31.900 32.600 0.025 0.000 1.384 82 M HN 0.531 nan 8.290 nan 0.000 0.447 83 D N 0.254 120.641 120.400 -0.021 0.000 2.097 83 D HA -0.110 4.528 4.640 -0.003 0.000 0.197 83 D C 1.130 177.404 176.300 -0.043 0.000 0.984 83 D CA 0.608 54.591 54.000 -0.029 0.000 0.826 83 D CB -0.259 40.523 40.800 -0.029 0.000 0.973 83 D HN 0.402 nan 8.370 nan 0.000 0.460 84 E N 0.354 120.519 120.200 -0.059 0.000 2.494 84 E HA -0.027 4.321 4.350 -0.003 0.000 0.262 84 E C -0.306 176.247 176.600 -0.079 0.000 1.294 84 E CA -0.084 56.268 56.400 -0.079 0.000 1.062 84 E CB 0.381 30.011 29.700 -0.116 0.000 0.982 84 E HN -0.048 nan 8.360 nan 0.000 0.495 85 N N -0.196 118.451 118.700 -0.089 0.000 2.272 85 N HA 0.330 5.068 4.740 -0.003 0.000 0.305 85 N C -2.746 172.702 175.510 -0.104 0.000 1.103 85 N CA -2.029 50.965 53.050 -0.093 0.000 0.791 85 N CB 1.668 40.110 38.487 -0.075 0.000 1.356 85 N HN 0.109 nan 8.380 nan 0.000 0.486 86 P HA -0.080 nan 4.420 nan 0.000 0.237 86 P C -0.978 176.299 177.300 -0.039 0.000 1.149 86 P CA 0.434 63.457 63.100 -0.127 0.000 1.254 86 P CB -0.132 31.412 31.700 -0.259 0.000 1.382 87 Q N 3.498 123.291 119.800 -0.010 0.000 2.243 87 Q HA 0.115 4.454 4.340 -0.003 0.000 0.252 87 Q C -0.098 175.973 176.000 0.118 0.000 0.909 87 Q CA -0.547 55.269 55.803 0.022 0.000 0.922 87 Q CB 0.825 29.545 28.738 -0.030 0.000 1.215 87 Q HN 0.294 nan 8.270 nan 0.000 0.427 88 Q N 2.050 121.918 119.800 0.113 0.000 2.352 88 Q HA -0.074 4.264 4.340 -0.003 0.000 0.326 88 Q C -0.652 175.484 176.000 0.226 0.000 1.135 88 Q CA 0.426 56.323 55.803 0.157 0.000 1.000 88 Q CB 0.220 29.025 28.738 0.112 0.000 1.237 88 Q HN 0.572 nan 8.270 nan 0.000 0.409 89 L N 3.547 124.914 121.223 0.241 0.000 2.264 89 L HA 0.267 4.605 4.340 -0.003 0.000 0.289 89 L C -0.325 176.640 176.870 0.158 0.000 1.044 89 L CA 0.268 55.252 54.840 0.238 0.000 0.807 89 L CB 0.849 43.036 42.059 0.213 0.000 1.192 89 L HN 0.354 nan 8.230 nan 0.000 0.425 90 K N 5.593 126.082 120.400 0.148 0.000 2.183 90 K HA 0.470 4.788 4.320 -0.003 0.000 0.274 90 K C -0.989 175.638 176.600 0.046 0.000 1.009 90 K CA -0.605 55.740 56.287 0.096 0.000 0.888 90 K CB 1.171 33.734 32.500 0.105 0.000 1.078 90 K HN 0.588 nan 8.250 nan 0.000 0.459 91 L N 2.974 124.211 121.223 0.022 0.000 2.350 91 L HA 0.264 4.602 4.340 -0.003 0.000 0.275 91 L C 0.260 177.125 176.870 -0.008 0.000 1.099 91 L CA -0.202 54.628 54.840 -0.016 0.000 0.808 91 L CB 0.878 42.924 42.059 -0.022 0.000 1.149 91 L HN 0.575 nan 8.230 nan 0.000 0.442 92 E N 1.964 122.148 120.200 -0.026 0.000 2.299 92 E HA 0.250 4.598 4.350 -0.003 0.000 0.260 92 E C -0.853 175.733 176.600 -0.024 0.000 0.944 92 E CA -1.121 55.270 56.400 -0.014 0.000 0.815 92 E CB 1.197 30.892 29.700 -0.009 0.000 1.252 92 E HN 0.315 nan 8.360 nan 0.000 0.418 93 K N 0.560 120.951 120.400 -0.015 0.000 2.572 93 K HA -0.139 4.180 4.320 -0.003 0.000 0.273 93 K C 0.230 176.812 176.600 -0.030 0.000 0.990 93 K CA 0.790 57.066 56.287 -0.018 0.000 1.097 93 K CB -0.570 31.923 32.500 -0.012 0.000 0.819 93 K HN 0.711 nan 8.250 nan 0.000 0.482 94 G N 3.277 112.060 108.800 -0.029 0.000 2.859 94 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.327 94 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.327 94 G C 0.708 175.580 174.900 -0.047 0.000 0.283 94 G CA 0.849 45.927 45.100 -0.037 0.000 1.236 94 G HN 1.014 nan 8.290 nan 0.000 0.291 95 R N -0.424 120.039 120.500 -0.062 0.000 2.289 95 R HA 0.159 4.498 4.340 -0.003 0.000 0.176 95 R C -0.015 176.220 176.300 -0.108 0.000 0.625 95 R CA -0.174 55.882 56.100 -0.075 0.000 0.896 95 R CB -0.094 30.170 30.300 -0.059 0.000 1.430 95 R HN 0.298 nan 8.270 nan 0.000 0.473 96 M N 1.488 121.020 119.600 -0.113 0.000 2.150 96 M HA 0.342 4.820 4.480 -0.003 0.000 0.255 96 M C -1.663 174.549 176.300 -0.146 0.000 0.963 96 M CA -0.269 54.936 55.300 -0.159 0.000 1.033 96 M CB 2.356 34.861 32.600 -0.158 0.000 2.007 96 M HN 0.219 nan 8.290 nan 0.000 0.462 97 E N 3.324 123.422 120.200 -0.169 0.000 2.234 97 E HA 0.388 4.736 4.350 -0.003 0.000 0.266 97 E C -1.188 175.305 176.600 -0.179 0.000 0.877 97 E CA -0.537 55.780 56.400 -0.137 0.000 0.758 97 E CB 1.883 31.526 29.700 -0.096 0.000 1.170 97 E HN 0.676 nan 8.360 nan 0.000 0.415 98 E N 2.571 122.693 120.200 -0.129 0.000 2.166 98 E HA 0.492 4.841 4.350 -0.003 0.000 0.275 98 E C -0.890 175.708 176.600 -0.004 0.000 0.941 98 E CA -0.835 55.499 56.400 -0.108 0.000 0.784 98 E CB 1.663 31.347 29.700 -0.026 0.000 1.115 98 E HN 0.387 nan 8.360 nan 0.000 0.399 99 S N 2.477 118.189 115.700 0.019 0.000 2.709 99 S HA 0.662 5.130 4.470 -0.003 0.000 0.302 99 S C -0.600 174.046 174.600 0.078 0.000 1.127 99 S CA -0.672 57.550 58.200 0.036 0.000 0.905 99 S CB 1.911 65.116 63.200 0.007 0.000 1.151 99 S HN 0.853 nan 8.310 nan 0.000 0.510 100 Q N 0.022 119.854 119.800 0.055 0.000 3.011 100 Q HA 0.458 4.796 4.340 -0.003 0.000 0.299 100 Q C -2.033 173.985 176.000 0.029 0.000 0.891 100 Q CA -0.797 55.035 55.803 0.049 0.000 0.792 100 Q CB 0.293 29.071 28.738 0.066 0.000 1.601 100 Q HN 0.912 nan 8.270 nan 0.000 0.462 101 N N -0.779 117.933 118.700 0.020 0.000 3.587 101 N HA 0.139 4.877 4.740 -0.003 0.000 0.339 101 N C 0.231 175.751 175.510 0.017 0.000 1.636 101 N CA 0.021 53.082 53.050 0.018 0.000 0.788 101 N CB -0.100 38.397 38.487 0.018 0.000 2.205 101 N HN 0.821 nan 8.380 nan 0.000 0.600 102 E N -0.706 119.506 120.200 0.020 0.000 2.164 102 E HA -0.268 4.080 4.350 -0.003 0.000 0.206 102 E C 0.073 176.691 176.600 0.030 0.000 1.032 102 E CA 2.745 59.159 56.400 0.023 0.000 0.832 102 E CB -0.099 29.616 29.700 0.026 0.000 0.742 102 E HN 0.624 nan 8.360 nan 0.000 0.460 103 S N -1.598 114.123 115.700 0.035 0.000 2.904 103 S HA 0.192 4.660 4.470 -0.003 0.000 0.260 103 S C -0.335 174.280 174.600 0.025 0.000 1.000 103 S CA -0.715 57.518 58.200 0.055 0.000 1.274 103 S CB 0.680 63.935 63.200 0.092 0.000 1.196 103 S HN 0.111 nan 8.310 nan 0.000 0.678 104 L N 2.279 123.482 121.223 -0.034 0.000 2.457 104 L HA 0.881 5.220 4.340 -0.003 0.000 0.266 104 L C -0.714 176.106 176.870 -0.084 0.000 0.979 104 L CA -0.567 54.173 54.840 -0.165 0.000 0.857 104 L CB 1.280 43.222 42.059 -0.196 0.000 1.213 104 L HN 0.265 nan 8.230 nan 0.000 0.418 105 A N 2.927 125.708 122.820 -0.066 0.000 2.290 105 A HA 0.784 5.102 4.320 -0.003 0.000 0.310 105 A C -0.236 177.482 177.584 0.224 0.000 1.202 105 A CA -0.094 51.997 52.037 0.091 0.000 0.837 105 A CB 0.940 19.979 19.000 0.066 0.000 1.139 105 A HN 0.728 nan 8.150 nan 0.000 0.509 106 T N 2.490 117.195 114.554 0.252 0.000 3.011 106 T HA 0.461 4.809 4.350 -0.003 0.000 0.303 106 T C -1.301 173.335 174.700 -0.107 0.000 0.997 106 T CA -0.445 61.748 62.100 0.155 0.000 1.007 106 T CB 0.563 69.499 68.868 0.114 0.000 1.017 106 T HN 0.947 nan 8.240 nan 0.000 0.443 107 L N 5.265 126.155 121.223 -0.554 0.000 2.276 107 L HA 0.752 5.090 4.340 -0.003 0.000 0.286 107 L C -0.287 176.201 176.870 -0.637 0.000 1.061 107 L CA 0.387 54.674 54.840 -0.922 0.000 0.807 107 L CB 1.268 42.134 42.059 -1.988 0.000 1.177 107 L HN 0.757 nan 8.230 nan 0.000 0.429 108 T N 6.572 120.850 114.554 -0.459 0.000 2.807 108 T HA 0.622 4.970 4.350 -0.003 0.000 0.279 108 T C -0.225 174.281 174.700 -0.322 0.000 0.993 108 T CA -0.205 61.686 62.100 -0.349 0.000 0.970 108 T CB 0.999 69.732 68.868 -0.224 0.000 0.950 108 T HN 0.455 nan 8.240 nan 0.000 0.441 109 I N 3.205 123.589 120.570 -0.311 0.000 2.436 109 I HA 0.321 4.490 4.170 -0.003 0.000 0.289 109 I C 0.091 176.102 176.117 -0.176 0.000 1.010 109 I CA -0.898 60.245 61.300 -0.262 0.000 1.098 109 I CB 1.887 39.692 38.000 -0.325 0.000 1.266 109 I HN 0.471 nan 8.210 nan 0.000 0.434 110 Q N 3.807 123.528 119.800 -0.130 0.000 2.215 110 Q HA 0.462 4.801 4.340 -0.003 0.000 0.256 110 Q C 0.410 176.368 176.000 -0.071 0.000 0.972 110 Q CA -0.897 54.853 55.803 -0.088 0.000 0.889 110 Q CB 1.610 30.303 28.738 -0.075 0.000 1.281 110 Q HN 0.859 nan 8.270 nan 0.000 0.456 111 G N 2.405 111.173 108.800 -0.053 0.000 2.193 111 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.232 111 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.232 111 G C 0.104 174.988 174.900 -0.028 0.000 0.628 111 G CA 0.346 45.419 45.100 -0.044 0.000 1.056 111 G HN 0.606 nan 8.290 nan 0.000 0.328 112 I N -0.467 120.093 120.570 -0.017 0.000 2.638 112 I HA 0.779 4.947 4.170 -0.003 0.000 0.286 112 I C 0.499 176.629 176.117 0.021 0.000 1.088 112 I CA -0.932 60.355 61.300 -0.021 0.000 1.397 112 I CB 0.895 38.864 38.000 -0.052 0.000 1.414 112 I HN 0.448 nan 8.210 nan 0.000 0.566 113 R N 3.161 123.689 120.500 0.048 0.000 2.867 113 R HA 0.466 4.804 4.340 -0.003 0.000 0.268 113 R C -0.113 176.289 176.300 0.170 0.000 1.014 113 R CA -0.745 55.452 56.100 0.162 0.000 0.946 113 R CB 0.962 31.369 30.300 0.179 0.000 1.208 113 R HN 0.571 nan 8.270 nan 0.000 0.477 114 F N 0.932 120.921 119.950 0.064 0.000 2.333 114 F HA -0.135 4.390 4.527 -0.003 0.000 0.300 114 F C 1.545 177.414 175.800 0.115 0.000 1.083 114 F CA 0.994 59.041 58.000 0.077 0.000 1.395 114 F CB 0.082 39.114 39.000 0.055 0.000 1.056 114 F HN 0.566 nan 8.300 nan 0.000 0.529 115 E N -0.012 120.373 120.200 0.308 0.000 2.274 115 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 115 E C 1.547 178.377 176.600 0.384 0.000 0.996 115 E CA 0.834 57.406 56.400 0.286 0.000 0.840 115 E CB -0.362 29.481 29.700 0.238 0.000 0.772 115 E HN 0.312 nan 8.360 nan 0.000 0.491 116 D N 0.352 120.923 120.400 0.285 0.000 2.194 116 D HA -0.048 4.591 4.640 -0.003 0.000 0.204 116 D C 0.088 176.634 176.300 0.411 0.000 0.964 116 D CA 0.305 54.473 54.000 0.280 0.000 0.846 116 D CB -0.337 40.509 40.800 0.076 0.000 0.962 116 D HN 0.089 nan 8.370 nan 0.000 0.490 117 N N 0.750 119.618 118.700 0.279 0.000 2.151 117 N HA 0.187 4.925 4.740 -0.003 0.000 0.265 117 N C 0.737 176.469 175.510 0.370 0.000 1.254 117 N CA 1.274 54.473 53.050 0.248 0.000 0.823 117 N CB 0.522 39.103 38.487 0.158 0.000 1.061 117 N HN 0.264 nan 8.380 nan 0.000 0.472 118 G N 0.152 109.161 108.800 0.349 0.000 2.352 118 G HA2 0.214 4.173 3.960 -0.003 0.000 0.283 118 G HA3 0.214 4.173 3.960 -0.003 0.000 0.283 118 G C -1.527 173.551 174.900 0.297 0.000 1.308 118 G CA -0.888 44.406 45.100 0.324 0.000 0.892 118 G HN 0.416 nan 8.290 nan 0.000 0.504 119 I N 0.273 120.969 120.570 0.210 0.000 2.509 119 I HA 0.493 4.661 4.170 -0.003 0.000 0.293 119 I C -1.155 175.019 176.117 0.095 0.000 1.020 119 I CA -0.822 60.589 61.300 0.186 0.000 1.088 119 I CB 2.091 40.209 38.000 0.196 0.000 1.267 119 I HN 0.465 nan 8.210 nan 0.000 0.430 120 Y N 5.046 125.379 120.300 0.054 0.000 2.335 120 Y HA 0.574 5.123 4.550 -0.002 0.000 0.338 120 Y C -0.471 175.419 175.900 -0.017 0.000 0.977 120 Y CA -0.615 57.580 58.100 0.160 0.000 1.114 120 Y CB 1.408 39.913 38.460 0.075 0.000 1.182 120 Y HN 0.315 nan 8.280 nan 0.000 0.463 121 F N 1.812 121.965 119.950 0.339 0.000 2.575 121 F HA 0.705 5.231 4.527 -0.001 0.000 0.330 121 F C -0.162 175.650 175.800 0.019 0.000 1.056 121 F CA -1.087 57.011 58.000 0.165 0.000 0.964 121 F CB 1.553 40.606 39.000 0.088 0.000 1.258 121 F HN 0.507 nan 8.300 nan 0.000 0.484 122 c N 0.190 118.745 118.600 -0.076 0.000 2.498 122 c HA 0.762 5.330 4.570 -0.003 0.000 0.316 122 c C -1.029 172.931 174.090 -0.216 0.000 1.209 122 c CA -0.718 55.300 56.329 -0.518 0.000 1.518 122 c CB 1.126 42.946 42.510 -1.151 0.000 2.147 122 c HN 0.829 nan 8.230 nan 0.000 0.483 123 Q N 1.291 120.972 119.800 -0.197 0.000 2.399 123 Q HA 0.666 5.004 4.340 -0.003 0.000 0.276 123 Q C -1.280 174.670 176.000 -0.082 0.000 1.098 123 Q CA -0.325 55.434 55.803 -0.073 0.000 0.827 123 Q CB 2.689 31.413 28.738 -0.023 0.000 1.386 123 Q HN 0.878 nan 8.270 nan 0.000 0.443 124 Q N 1.540 121.325 119.800 -0.026 0.000 2.296 124 Q HA 0.299 4.637 4.340 -0.003 0.000 0.254 124 Q C -1.554 174.418 176.000 -0.048 0.000 0.936 124 Q CA -0.470 55.308 55.803 -0.041 0.000 0.834 124 Q CB 1.568 30.282 28.738 -0.040 0.000 1.340 124 Q HN 0.414 nan 8.270 nan 0.000 0.428 125 K N 1.475 121.843 120.400 -0.053 0.000 2.319 125 K HA 0.196 4.514 4.320 -0.003 0.000 0.265 125 K C -0.475 176.044 176.600 -0.134 0.000 1.000 125 K CA -0.101 56.145 56.287 -0.070 0.000 0.943 125 K CB 0.887 33.359 32.500 -0.046 0.000 0.950 125 K HN 0.645 nan 8.250 nan 0.000 0.485 126 c N 3.031 121.520 118.600 -0.184 0.000 2.358 126 c HA 0.216 4.785 4.570 -0.003 0.000 0.342 126 c C 1.599 175.601 174.090 -0.147 0.000 1.234 126 c CA -0.743 55.433 56.329 -0.256 0.000 1.969 126 c CB 0.079 42.319 42.510 -0.450 0.000 2.346 126 c HN 0.822 nan 8.230 nan 0.000 0.525 127 N N 3.292 121.917 118.700 -0.126 0.000 2.006 127 N HA -0.133 4.605 4.740 -0.003 0.000 0.193 127 N C 1.481 176.953 175.510 -0.064 0.000 1.090 127 N CA 2.078 55.083 53.050 -0.075 0.000 0.883 127 N CB -0.364 38.086 38.487 -0.061 0.000 1.063 127 N HN 0.823 nan 8.380 nan 0.000 0.430 128 N N 0.429 119.094 118.700 -0.058 0.000 2.020 128 N HA -0.170 4.568 4.740 -0.003 0.000 0.199 128 N C 1.776 177.264 175.510 -0.036 0.000 1.059 128 N CA 2.448 55.475 53.050 -0.038 0.000 0.877 128 N CB -1.568 36.902 38.487 -0.029 0.000 1.078 128 N HN 0.386 nan 8.380 nan 0.000 0.452 129 T N 0.218 114.745 114.554 -0.045 0.000 2.721 129 T HA -0.146 4.202 4.350 -0.003 0.000 0.268 129 T C 1.051 175.737 174.700 -0.024 0.000 1.038 129 T CA 1.793 63.878 62.100 -0.025 0.000 1.145 129 T CB -0.439 68.422 68.868 -0.012 0.000 0.858 129 T HN 0.380 nan 8.240 nan 0.000 0.459 130 S N 0.352 116.022 115.700 -0.049 0.000 3.382 130 S HA -0.155 4.313 4.470 -0.003 0.000 0.293 130 S C 0.173 174.759 174.600 -0.022 0.000 1.262 130 S CA 0.653 58.831 58.200 -0.036 0.000 0.969 130 S CB -1.396 61.794 63.200 -0.017 0.000 1.136 130 S HN 0.758 nan 8.310 nan 0.000 0.635 131 E N -0.172 120.011 120.200 -0.029 0.000 2.322 131 E HA 0.427 4.775 4.350 -0.003 0.000 0.257 131 E C -0.162 176.453 176.600 0.024 0.000 1.155 131 E CA -0.519 55.903 56.400 0.036 0.000 0.936 131 E CB 0.868 30.651 29.700 0.139 0.000 1.130 131 E HN 0.139 nan 8.360 nan 0.000 0.465 132 V N 2.811 122.795 119.914 0.116 0.000 2.289 132 V HA 0.212 4.330 4.120 -0.003 0.000 0.272 132 V C -0.666 175.583 176.094 0.259 0.000 1.026 132 V CA -0.609 61.761 62.300 0.115 0.000 0.807 132 V CB -0.334 31.526 31.823 0.063 0.000 1.044 132 V HN 0.567 nan 8.190 nan 0.000 0.443 133 Y N 2.796 123.098 120.300 0.004 0.000 2.330 133 Y HA 0.454 5.002 4.550 -0.003 0.000 0.341 133 Y C 0.636 176.542 175.900 0.010 0.000 1.278 133 Y CA -0.391 57.718 58.100 0.014 0.000 1.453 133 Y CB 1.020 39.493 38.460 0.022 0.000 1.342 133 Y HN 0.544 nan 8.280 nan 0.000 0.590 134 Q N 0.552 120.447 119.800 0.158 0.000 2.352 134 Q HA 0.383 4.722 4.340 -0.003 0.000 0.270 134 Q C -0.953 175.122 176.000 0.125 0.000 1.006 134 Q CA -0.627 55.244 55.803 0.112 0.000 0.880 134 Q CB 1.896 30.684 28.738 0.082 0.000 1.392 134 Q HN 0.840 nan 8.270 nan 0.000 0.401 135 G N 0.604 109.477 108.800 0.121 0.000 2.667 135 G HA2 0.163 4.121 3.960 -0.003 0.000 0.250 135 G HA3 0.163 4.121 3.960 -0.003 0.000 0.250 135 G C 0.205 175.212 174.900 0.178 0.000 1.212 135 G CA -0.400 44.761 45.100 0.102 0.000 0.874 135 G HN 0.809 nan 8.290 nan 0.000 0.561 136 C N 0.719 120.055 119.300 0.059 0.000 2.454 136 C HA 0.486 4.944 4.460 -0.003 0.000 0.321 136 C C 1.633 176.532 174.990 -0.152 0.000 1.299 136 C CA 0.022 59.083 59.018 0.073 0.000 1.683 136 C CB -1.994 25.768 27.740 0.037 0.000 1.772 136 C HN 1.258 nan 8.230 nan 0.000 0.596 137 G N 2.033 110.607 108.800 -0.377 0.000 3.318 137 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.678 137 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.678 137 G C -0.062 174.596 174.900 -0.404 0.000 1.615 137 G CA 0.342 44.975 45.100 -0.778 0.000 1.235 137 G HN 0.700 nan 8.290 nan 0.000 0.601 138 T N -0.630 113.790 114.554 -0.223 0.000 2.867 138 T HA 0.644 4.992 4.350 -0.003 0.000 0.282 138 T C 0.106 174.800 174.700 -0.011 0.000 1.000 138 T CA 0.130 62.172 62.100 -0.098 0.000 1.042 138 T CB 1.863 70.684 68.868 -0.079 0.000 0.973 138 T HN 0.894 nan 8.240 nan 0.000 0.465 139 E N 2.691 122.925 120.200 0.057 0.000 2.214 139 E HA 0.561 4.909 4.350 -0.003 0.000 0.274 139 E C -1.459 175.189 176.600 0.079 0.000 0.977 139 E CA -1.013 55.482 56.400 0.158 0.000 0.827 139 E CB 1.272 31.136 29.700 0.274 0.000 1.130 139 E HN 0.590 nan 8.360 nan 0.000 0.394 140 L N 3.843 125.146 121.223 0.134 0.000 2.381 140 L HA 0.552 4.890 4.340 -0.003 0.000 0.268 140 L C -1.343 175.540 176.870 0.022 0.000 0.997 140 L CA -0.468 54.372 54.840 -0.001 0.000 0.818 140 L CB 1.732 43.820 42.059 0.049 0.000 1.310 140 L HN 0.625 nan 8.230 nan 0.000 0.416 141 R N 4.069 124.502 120.500 -0.111 0.000 2.510 141 R HA 0.659 4.997 4.340 -0.003 0.000 0.294 141 R C -1.865 174.332 176.300 -0.171 0.000 1.056 141 R CA -0.580 55.478 56.100 -0.069 0.000 0.918 141 R CB 1.686 32.001 30.300 0.025 0.000 1.187 141 R HN 0.561 nan 8.270 nan 0.000 0.437 142 V N 5.159 124.926 119.914 -0.246 0.000 2.644 142 V HA 0.416 4.534 4.120 -0.003 0.000 0.295 142 V C 0.635 176.432 176.094 -0.494 0.000 1.053 142 V CA -0.702 61.370 62.300 -0.381 0.000 0.987 142 V CB 1.531 33.056 31.823 -0.497 0.000 1.006 142 V HN 0.694 nan 8.190 nan 0.000 0.472 143 M N 2.593 122.004 119.600 -0.316 0.000 2.513 143 M HA 0.553 5.031 4.480 -0.003 0.000 0.291 143 M C 0.518 176.792 176.300 -0.043 0.000 1.190 143 M CA -0.398 54.800 55.300 -0.169 0.000 0.960 143 M CB 1.330 33.913 32.600 -0.029 0.000 1.517 143 M HN 0.767 nan 8.290 nan 0.000 0.499 144 G N 0.928 109.760 108.800 0.054 0.000 3.378 144 G HA2 0.605 4.563 3.960 -0.003 0.000 0.332 144 G HA3 0.605 4.563 3.960 -0.003 0.000 0.332 144 G C -1.470 173.389 174.900 -0.069 0.000 1.490 144 G CA 0.011 45.189 45.100 0.130 0.000 1.068 144 G HN 0.370 nan 8.290 nan 0.000 0.492 145 F N 0.000 120.027 119.950 0.129 0.000 2.286 145 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 145 F CA 0.000 58.056 58.000 0.094 0.000 1.383 145 F CB 0.000 39.048 39.000 0.080 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574