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 2va0_1_D DATA FIRST_RESID 49 DATA SEQUENCE SPAKRLLFQM VGNAINRNTQ QLTQDLRAMP NWSLRFVYIV DRNNQDLLKR DATA SEQUENCE PLPPGIMVLA PRLTAKHPYD KVQDRNRKLY GRHITLNDGN SVKVVTIS 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.497 174.600 -0.171 0.000 1.055 49 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 49 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 50 P HA 0.024 nan 4.420 nan 0.000 0.216 50 P C 1.378 178.590 177.300 -0.146 0.000 1.153 50 P CA 2.019 65.048 63.100 -0.119 0.000 0.858 50 P CB -0.161 31.478 31.700 -0.103 0.000 0.789 51 A N -0.292 122.416 122.820 -0.188 0.000 1.933 51 A HA -0.216 4.101 4.320 -0.005 0.000 0.218 51 A C 2.294 179.693 177.584 -0.309 0.000 1.175 51 A CA 1.833 53.764 52.037 -0.176 0.000 0.628 51 A CB -1.108 17.865 19.000 -0.045 0.000 0.814 51 A HN 0.141 nan 8.150 nan 0.000 0.444 52 K N -0.602 119.424 120.400 -0.623 0.000 2.057 52 K HA -0.108 4.208 4.320 -0.005 0.000 0.206 52 K C 2.318 178.808 176.600 -0.184 0.000 1.050 52 K CA 1.306 57.233 56.287 -0.601 0.000 0.935 52 K CB -0.173 31.913 32.500 -0.690 0.000 0.715 52 K HN 0.401 nan 8.250 nan 0.000 0.439 53 R N 0.445 120.845 120.500 -0.168 0.000 2.115 53 R HA -0.108 4.229 4.340 -0.005 0.000 0.230 53 R C 2.360 178.679 176.300 0.031 0.000 1.111 53 R CA 1.011 57.056 56.100 -0.091 0.000 0.976 53 R CB -0.178 30.045 30.300 -0.128 0.000 0.870 53 R HN 0.199 nan 8.270 nan 0.000 0.445 54 L N 0.820 122.046 121.223 0.005 0.000 2.056 54 L HA -0.140 4.197 4.340 -0.005 0.000 0.207 54 L C 2.039 178.961 176.870 0.087 0.000 1.078 54 L CA 1.448 56.318 54.840 0.050 0.000 0.749 54 L CB -0.583 41.497 42.059 0.034 0.000 0.901 54 L HN 0.205 nan 8.230 nan 0.000 0.433 55 L N -0.781 120.495 121.223 0.087 0.000 1.990 55 L HA -0.271 4.065 4.340 -0.005 0.000 0.213 55 L C 2.385 179.346 176.870 0.152 0.000 1.072 55 L CA 2.324 57.241 54.840 0.128 0.000 0.755 55 L CB -1.021 41.139 42.059 0.169 0.000 0.889 55 L HN 0.415 nan 8.230 nan 0.000 0.432 56 F N -0.157 119.795 119.950 0.003 0.000 2.087 56 F HA -0.372 4.151 4.527 -0.006 0.000 0.299 56 F C 2.578 178.375 175.800 -0.005 0.000 1.100 56 F CA 2.238 60.234 58.000 -0.007 0.000 1.226 56 F CB -0.205 38.776 39.000 -0.032 0.000 0.983 56 F HN 0.246 nan 8.300 nan 0.000 0.479 57 Q N -0.127 119.846 119.800 0.288 0.000 2.083 57 Q HA -0.175 4.162 4.340 -0.005 0.000 0.198 57 Q C 2.144 178.160 176.000 0.026 0.000 0.969 57 Q CA 1.910 57.812 55.803 0.166 0.000 0.838 57 Q CB -0.330 28.510 28.738 0.170 0.000 0.900 57 Q HN 0.513 nan 8.270 nan 0.000 0.436 58 M N -1.263 118.359 119.600 0.036 0.000 2.117 58 M HA -0.122 4.354 4.480 -0.005 0.000 0.262 58 M C 1.745 178.032 176.300 -0.022 0.000 1.065 58 M CA 1.132 56.436 55.300 0.007 0.000 1.114 58 M CB -0.128 32.488 32.600 0.027 0.000 1.361 58 M HN 0.101 nan 8.290 nan 0.000 0.408 59 V N -0.574 119.319 119.914 -0.036 0.000 2.358 59 V HA -0.156 3.961 4.120 -0.005 0.000 0.246 59 V C 2.394 178.418 176.094 -0.117 0.000 1.047 59 V CA 1.956 64.217 62.300 -0.064 0.000 1.035 59 V CB -1.661 30.131 31.823 -0.051 0.000 0.658 59 V HN 0.650 nan 8.190 nan 0.000 0.452 60 G N -0.316 108.368 108.800 -0.193 0.000 2.462 60 G HA2 -0.315 3.641 3.960 -0.005 0.000 0.220 60 G HA3 -0.315 3.641 3.960 -0.005 0.000 0.220 60 G C 1.506 176.338 174.900 -0.112 0.000 1.121 60 G CA 1.035 46.008 45.100 -0.211 0.000 0.758 60 G HN 0.504 nan 8.290 nan 0.000 0.559 61 N N 0.577 119.231 118.700 -0.077 0.000 2.336 61 N HA 0.059 4.796 4.740 -0.005 0.000 0.177 61 N C 2.491 177.974 175.510 -0.045 0.000 1.018 61 N CA 0.870 53.891 53.050 -0.048 0.000 0.878 61 N CB 0.031 38.499 38.487 -0.032 0.000 0.997 61 N HN 0.227 nan 8.380 nan 0.000 0.433 62 A N 0.942 123.734 122.820 -0.046 0.000 1.968 62 A HA -0.031 4.285 4.320 -0.005 0.000 0.217 62 A C 2.071 179.627 177.584 -0.045 0.000 1.169 62 A CA 0.453 52.465 52.037 -0.041 0.000 0.638 62 A CB -0.449 18.528 19.000 -0.037 0.000 0.812 62 A HN 0.286 nan 8.150 nan 0.000 0.446 63 I N 0.523 121.061 120.570 -0.053 0.000 2.423 63 I HA -0.184 3.983 4.170 -0.005 0.000 0.254 63 I C 0.786 176.877 176.117 -0.042 0.000 1.151 63 I CA 1.268 62.537 61.300 -0.051 0.000 1.421 63 I CB -0.259 37.705 38.000 -0.060 0.000 1.079 63 I HN 0.219 nan 8.210 nan 0.000 0.431 64 N N 1.245 119.921 118.700 -0.040 0.000 2.295 64 N HA 0.151 4.888 4.740 -0.005 0.000 0.221 64 N C -0.284 175.209 175.510 -0.028 0.000 1.129 64 N CA 0.146 53.176 53.050 -0.032 0.000 0.836 64 N CB 0.216 38.685 38.487 -0.031 0.000 1.040 64 N HN 0.376 nan 8.380 nan 0.000 0.494 65 R N 0.409 120.891 120.500 -0.030 0.000 2.795 65 R HA 0.277 4.614 4.340 -0.005 0.000 0.275 65 R C -0.377 175.907 176.300 -0.026 0.000 0.981 65 R CA -0.802 55.282 56.100 -0.026 0.000 0.917 65 R CB 1.346 31.630 30.300 -0.027 0.000 1.202 65 R HN 0.132 nan 8.270 nan 0.000 0.469 66 N N -0.964 117.722 118.700 -0.022 0.000 2.448 66 N HA 0.173 4.910 4.740 -0.005 0.000 0.274 66 N C 0.431 175.929 175.510 -0.021 0.000 1.239 66 N CA -0.541 52.496 53.050 -0.021 0.000 0.982 66 N CB 0.258 38.735 38.487 -0.017 0.000 1.199 66 N HN 0.289 nan 8.380 nan 0.000 0.576 67 T N -0.184 114.359 114.554 -0.020 0.000 2.684 67 T HA -0.159 4.188 4.350 -0.005 0.000 0.267 67 T C 1.365 176.055 174.700 -0.017 0.000 1.036 67 T CA 1.661 63.750 62.100 -0.019 0.000 1.148 67 T CB -0.318 68.541 68.868 -0.015 0.000 0.863 67 T HN 0.452 nan 8.240 nan 0.000 0.436 68 Q N 1.267 121.058 119.800 -0.015 0.000 2.030 68 Q HA -0.076 4.261 4.340 -0.005 0.000 0.204 68 Q C 2.471 178.460 176.000 -0.017 0.000 0.986 68 Q CA 1.602 57.397 55.803 -0.015 0.000 0.843 68 Q CB -0.459 28.271 28.738 -0.013 0.000 0.904 68 Q HN 0.604 nan 8.270 nan 0.000 0.420 69 Q N -0.453 119.336 119.800 -0.018 0.000 2.084 69 Q HA -0.144 4.193 4.340 -0.005 0.000 0.202 69 Q C 1.949 177.935 176.000 -0.023 0.000 0.978 69 Q CA 1.097 56.888 55.803 -0.020 0.000 0.844 69 Q CB -0.261 28.466 28.738 -0.019 0.000 0.898 69 Q HN 0.242 nan 8.270 nan 0.000 0.426 70 L N 0.481 121.690 121.223 -0.024 0.000 2.093 70 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 70 L C 2.023 178.875 176.870 -0.029 0.000 1.085 70 L CA 1.925 56.749 54.840 -0.027 0.000 0.755 70 L CB -0.795 41.247 42.059 -0.027 0.000 0.904 70 L HN 0.131 nan 8.230 nan 0.000 0.435 71 T N 0.144 114.683 114.554 -0.025 0.000 2.708 71 T HA -0.247 4.100 4.350 -0.005 0.000 0.266 71 T C 1.700 176.381 174.700 -0.032 0.000 1.037 71 T CA 1.801 63.885 62.100 -0.026 0.000 1.146 71 T CB -0.272 68.584 68.868 -0.020 0.000 0.865 71 T HN 0.676 nan 8.240 nan 0.000 0.435 72 Q N 1.060 120.843 119.800 -0.028 0.000 2.119 72 Q HA -0.142 4.194 4.340 -0.005 0.000 0.201 72 Q C 1.428 177.407 176.000 -0.035 0.000 0.972 72 Q CA 1.473 57.258 55.803 -0.029 0.000 0.847 72 Q CB -0.381 28.343 28.738 -0.023 0.000 0.903 72 Q HN 0.381 nan 8.270 nan 0.000 0.433 73 D N 1.315 121.694 120.400 -0.035 0.000 2.117 73 D HA -0.132 4.505 4.640 -0.005 0.000 0.197 73 D C 2.008 178.276 176.300 -0.054 0.000 0.987 73 D CA 0.787 54.763 54.000 -0.040 0.000 0.829 73 D CB -0.148 40.630 40.800 -0.037 0.000 0.961 73 D HN 0.194 nan 8.370 nan 0.000 0.460 74 L N 0.906 122.094 121.223 -0.058 0.000 2.046 74 L HA -0.096 4.241 4.340 -0.005 0.000 0.208 74 L C 2.331 179.147 176.870 -0.090 0.000 1.077 74 L CA 1.471 56.264 54.840 -0.078 0.000 0.747 74 L CB -0.222 41.794 42.059 -0.072 0.000 0.896 74 L HN -0.145 nan 8.230 nan 0.000 0.432 75 R N -0.896 119.561 120.500 -0.070 0.000 2.115 75 R HA -0.068 4.268 4.340 -0.005 0.000 0.230 75 R C 1.956 178.215 176.300 -0.070 0.000 1.111 75 R CA 1.026 57.084 56.100 -0.069 0.000 0.976 75 R CB -0.214 30.057 30.300 -0.049 0.000 0.870 75 R HN 0.458 nan 8.270 nan 0.000 0.445 76 A N 0.425 123.208 122.820 -0.062 0.000 2.206 76 A HA 0.065 4.382 4.320 -0.005 0.000 0.211 76 A C 0.855 178.394 177.584 -0.075 0.000 1.158 76 A CA 0.212 52.216 52.037 -0.056 0.000 0.761 76 A CB -0.170 18.805 19.000 -0.041 0.000 0.801 76 A HN 0.232 nan 8.150 nan 0.000 0.473 77 M N 1.254 120.790 119.600 -0.107 0.000 2.240 77 M HA 0.209 4.685 4.480 -0.005 0.000 0.333 77 M C -2.068 174.118 176.300 -0.191 0.000 1.110 77 M CA -1.582 53.624 55.300 -0.157 0.000 1.173 77 M CB 0.323 32.806 32.600 -0.196 0.000 1.458 77 M HN 0.032 nan 8.290 nan 0.000 0.458 78 P HA 0.105 nan 4.420 nan 0.000 0.275 78 P C -0.432 176.647 177.300 -0.368 0.000 1.228 78 P CA -0.165 62.779 63.100 -0.260 0.000 0.786 78 P CB 0.547 32.092 31.700 -0.258 0.000 0.927 79 N N 1.974 120.564 118.700 -0.184 0.000 2.094 79 N HA -0.158 4.579 4.740 -0.005 0.000 0.191 79 N C 1.722 177.139 175.510 -0.155 0.000 1.023 79 N CA 1.414 54.378 53.050 -0.143 0.000 0.857 79 N CB -0.651 37.812 38.487 -0.039 0.000 1.013 79 N HN 0.647 nan 8.380 nan 0.000 0.426 80 W N 1.013 122.283 121.300 -0.050 0.000 2.325 80 W HA -0.150 4.506 4.660 -0.006 0.000 0.299 80 W C 1.719 178.197 176.519 -0.069 0.000 1.215 80 W CA 1.535 58.847 57.345 -0.055 0.000 1.244 80 W CB -1.266 28.201 29.460 0.012 0.000 1.140 80 W HN 0.137 nan 8.180 nan 0.000 0.523 81 S N 1.044 116.122 115.700 -1.037 0.000 2.446 81 S HA -0.059 4.408 4.470 -0.005 0.000 0.225 81 S C 2.020 176.367 174.600 -0.421 0.000 1.016 81 S CA 0.767 58.385 58.200 -0.970 0.000 0.943 81 S CB -0.926 61.422 63.200 -1.419 0.000 0.786 81 S HN 0.337 nan 8.310 nan 0.000 0.508 82 L N 1.016 121.990 121.223 -0.414 0.000 2.201 82 L HA 0.082 4.419 4.340 -0.005 0.000 0.212 82 L C 2.983 179.626 176.870 -0.378 0.000 1.105 82 L CA 0.978 55.611 54.840 -0.346 0.000 0.775 82 L CB -0.406 41.470 42.059 -0.305 0.000 0.913 82 L HN 0.333 nan 8.230 nan 0.000 0.440 83 R N -0.212 120.045 120.500 -0.404 0.000 2.303 83 R HA -0.152 4.185 4.340 -0.005 0.000 0.225 83 R C 1.318 177.370 176.300 -0.414 0.000 1.114 83 R CA 1.237 57.064 56.100 -0.454 0.000 1.007 83 R CB 0.025 29.965 30.300 -0.599 0.000 0.861 83 R HN 0.325 nan 8.270 nan 0.000 0.471 84 F N -0.936 119.001 119.950 -0.022 0.000 2.682 84 F HA 0.192 4.715 4.527 -0.007 0.000 0.308 84 F C -0.275 175.547 175.800 0.037 0.000 1.093 84 F CA -0.788 57.247 58.000 0.057 0.000 1.244 84 F CB 1.261 40.305 39.000 0.073 0.000 1.052 84 F HN -0.255 nan 8.300 nan 0.000 0.573 85 V N -1.145 118.778 119.914 0.014 0.000 2.709 85 V HA 0.456 4.573 4.120 -0.005 0.000 0.308 85 V C -1.298 174.638 176.094 -0.265 0.000 1.062 85 V CA -1.282 61.015 62.300 -0.006 0.000 0.901 85 V CB 1.453 33.249 31.823 -0.046 0.000 1.003 85 V HN -0.049 nan 8.190 nan 0.000 0.425 86 Y N 2.997 123.321 120.300 0.039 0.000 2.499 86 Y HA 0.751 5.300 4.550 -0.003 0.000 0.347 86 Y C -0.186 175.726 175.900 0.019 0.000 0.987 86 Y CA -0.910 57.202 58.100 0.020 0.000 1.044 86 Y CB 2.380 40.853 38.460 0.022 0.000 1.245 86 Y HN 0.530 nan 8.280 nan 0.000 0.461 87 I N 3.622 124.273 120.570 0.134 0.000 2.411 87 I HA 0.388 4.555 4.170 -0.005 0.000 0.284 87 I C -1.198 174.968 176.117 0.082 0.000 1.012 87 I CA -0.807 60.541 61.300 0.080 0.000 1.119 87 I CB 1.262 39.278 38.000 0.026 0.000 1.261 87 I HN 0.215 nan 8.210 nan 0.000 0.448 88 V N 5.363 125.321 119.914 0.075 0.000 2.370 88 V HA 0.236 4.353 4.120 -0.005 0.000 0.283 88 V C -0.075 176.040 176.094 0.035 0.000 1.023 88 V CA -0.674 61.662 62.300 0.060 0.000 0.857 88 V CB 1.448 33.305 31.823 0.056 0.000 0.985 88 V HN 0.777 nan 8.190 nan 0.000 0.443 89 D N 4.926 125.342 120.400 0.027 0.000 2.478 89 D HA 0.188 4.825 4.640 -0.005 0.000 0.274 89 D C 1.008 177.322 176.300 0.022 0.000 1.234 89 D CA -0.708 53.301 54.000 0.016 0.000 1.069 89 D CB 0.687 41.493 40.800 0.010 0.000 1.113 89 D HN 0.070 nan 8.370 nan 0.000 0.571 90 R N -0.684 119.828 120.500 0.020 0.000 2.316 90 R HA 0.073 4.410 4.340 -0.005 0.000 0.202 90 R C 0.225 176.539 176.300 0.023 0.000 1.029 90 R CA 0.265 56.383 56.100 0.029 0.000 1.018 90 R CB -0.756 29.562 30.300 0.029 0.000 0.888 90 R HN 0.483 nan 8.270 nan 0.000 0.471 91 N N 1.099 119.810 118.700 0.018 0.000 2.276 91 N HA -0.004 4.733 4.740 -0.005 0.000 0.212 91 N C -0.377 175.141 175.510 0.013 0.000 1.127 91 N CA -0.131 52.927 53.050 0.014 0.000 0.834 91 N CB 0.191 38.684 38.487 0.011 0.000 1.014 91 N HN -0.029 nan 8.380 nan 0.000 0.491 92 N N 1.362 120.072 118.700 0.017 0.000 2.735 92 N HA -0.180 4.557 4.740 -0.005 0.000 0.248 92 N C -0.821 174.697 175.510 0.013 0.000 1.083 92 N CA 0.863 53.921 53.050 0.013 0.000 0.703 92 N CB -1.159 37.331 38.487 0.005 0.000 1.005 92 N HN 0.551 nan 8.380 nan 0.000 0.550 93 Q N 0.074 119.886 119.800 0.020 0.000 2.316 93 Q HA 0.307 4.644 4.340 -0.005 0.000 0.264 93 Q C -0.425 175.600 176.000 0.043 0.000 0.987 93 Q CA -0.798 55.021 55.803 0.026 0.000 0.852 93 Q CB 1.806 30.556 28.738 0.020 0.000 1.287 93 Q HN 0.176 nan 8.270 nan 0.000 0.448 94 D N 1.418 121.859 120.400 0.067 0.000 2.399 94 D HA -0.022 4.614 4.640 -0.005 0.000 0.241 94 D C 0.827 177.161 176.300 0.057 0.000 1.133 94 D CA 0.124 54.187 54.000 0.104 0.000 0.890 94 D CB 0.863 41.782 40.800 0.198 0.000 1.201 94 D HN 0.502 nan 8.370 nan 0.000 0.432 95 L N 2.497 123.744 121.223 0.040 0.000 2.265 95 L HA -0.105 4.232 4.340 -0.005 0.000 0.215 95 L C 1.443 178.315 176.870 0.003 0.000 1.117 95 L CA 0.690 55.538 54.840 0.013 0.000 0.782 95 L CB -0.292 41.766 42.059 -0.001 0.000 0.914 95 L HN 0.558 nan 8.230 nan 0.000 0.441 96 L N -0.529 120.696 121.223 0.003 0.000 2.741 96 L HA 0.130 4.467 4.340 -0.005 0.000 0.237 96 L C 0.366 177.242 176.870 0.011 0.000 1.178 96 L CA -0.272 54.564 54.840 -0.006 0.000 0.973 96 L CB 0.073 42.113 42.059 -0.032 0.000 1.255 96 L HN 0.075 nan 8.230 nan 0.000 0.498 97 K N -0.117 120.299 120.400 0.027 0.000 3.088 97 K HA -0.182 4.135 4.320 -0.005 0.000 0.273 97 K C 0.007 176.633 176.600 0.044 0.000 1.111 97 K CA 0.825 57.131 56.287 0.031 0.000 0.803 97 K CB -1.762 30.747 32.500 0.016 0.000 1.226 97 K HN 0.450 nan 8.250 nan 0.000 0.485 98 R N 1.266 121.812 120.500 0.076 0.000 2.490 98 R HA 0.218 4.555 4.340 -0.005 0.000 0.278 98 R C -1.885 174.481 176.300 0.111 0.000 1.069 98 R CA -1.567 54.597 56.100 0.107 0.000 1.080 98 R CB 0.289 30.690 30.300 0.168 0.000 1.030 98 R HN -0.047 nan 8.270 nan 0.000 0.491 99 P HA 0.016 nan 4.420 nan 0.000 0.268 99 P C -0.661 176.628 177.300 -0.017 0.000 1.205 99 P CA 0.151 63.266 63.100 0.025 0.000 0.771 99 P CB 0.569 32.278 31.700 0.015 0.000 0.858 100 L N 5.213 126.379 121.223 -0.094 0.000 2.281 100 L HA 0.306 4.642 4.340 -0.005 0.000 0.285 100 L C -1.783 174.943 176.870 -0.241 0.000 1.074 100 L CA -2.030 52.651 54.840 -0.265 0.000 0.817 100 L CB 0.186 42.124 42.059 -0.202 0.000 1.168 100 L HN 0.212 nan 8.230 nan 0.000 0.434 101 P HA 0.101 nan 4.420 nan 0.000 0.268 101 P C -2.442 174.777 177.300 -0.136 0.000 1.208 101 P CA -0.913 62.083 63.100 -0.173 0.000 0.777 101 P CB -0.252 31.355 31.700 -0.155 0.000 0.875 102 P HA 0.095 nan 4.420 nan 0.000 0.271 102 P C 0.757 178.023 177.300 -0.056 0.000 1.216 102 P CA 0.598 63.662 63.100 -0.059 0.000 0.776 102 P CB 0.656 32.335 31.700 -0.036 0.000 0.881 103 G N 2.558 111.324 108.800 -0.056 0.000 2.424 103 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.207 103 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.207 103 G C 1.012 175.877 174.900 -0.058 0.000 1.061 103 G CA 0.144 45.215 45.100 -0.047 0.000 0.657 103 G HN 0.413 nan 8.290 nan 0.000 0.508 104 I N 1.633 122.150 120.570 -0.088 0.000 2.208 104 I HA -0.091 4.076 4.170 -0.005 0.000 0.245 104 I C 2.735 178.812 176.117 -0.066 0.000 1.097 104 I CA 1.569 62.814 61.300 -0.092 0.000 1.363 104 I CB -0.886 37.007 38.000 -0.179 0.000 1.051 104 I HN 0.234 nan 8.210 nan 0.000 0.413 105 M N -0.118 119.441 119.600 -0.067 0.000 2.619 105 M HA -0.009 4.467 4.480 -0.005 0.000 0.251 105 M C 2.226 178.502 176.300 -0.039 0.000 1.106 105 M CA 0.573 55.845 55.300 -0.047 0.000 1.086 105 M CB -0.834 31.738 32.600 -0.046 0.000 1.465 105 M HN 0.041 nan 8.290 nan 0.000 0.506 106 V N -0.057 119.831 119.914 -0.043 0.000 2.407 106 V HA -0.186 3.930 4.120 -0.005 0.000 0.245 106 V C 2.228 178.295 176.094 -0.045 0.000 1.041 106 V CA 1.075 63.349 62.300 -0.042 0.000 1.040 106 V CB -0.503 31.293 31.823 -0.046 0.000 0.671 106 V HN 0.330 nan 8.190 nan 0.000 0.455 107 L N 0.520 121.714 121.223 -0.048 0.000 2.127 107 L HA 0.207 4.543 4.340 -0.005 0.000 0.203 107 L C 2.426 179.278 176.870 -0.032 0.000 1.080 107 L CA 2.022 56.831 54.840 -0.052 0.000 0.768 107 L CB -0.902 41.124 42.059 -0.054 0.000 0.924 107 L HN 0.180 nan 8.230 nan 0.000 0.444 108 A N 0.661 123.470 122.820 -0.017 0.000 1.873 108 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 108 A C 0.002 177.593 177.584 0.011 0.000 1.193 108 A CA 2.148 54.188 52.037 0.006 0.000 0.629 108 A CB -2.200 16.803 19.000 0.005 0.000 0.826 108 A HN 0.440 nan 8.150 nan 0.000 0.447 109 P HA -0.143 nan 4.420 nan 0.000 0.221 109 P C 1.160 178.457 177.300 -0.005 0.000 1.145 109 P CA 1.186 64.285 63.100 -0.001 0.000 0.795 109 P CB -0.144 31.550 31.700 -0.010 0.000 0.775 110 R N -1.051 119.440 120.500 -0.015 0.000 2.153 110 R HA 0.093 4.430 4.340 -0.005 0.000 0.218 110 R C 0.700 177.000 176.300 -0.000 0.000 1.072 110 R CA 0.286 56.373 56.100 -0.022 0.000 0.990 110 R CB -0.498 29.773 30.300 -0.048 0.000 0.889 110 R HN 0.246 nan 8.270 nan 0.000 0.452 111 L N 1.602 122.832 121.223 0.012 0.000 2.315 111 L HA 0.218 4.555 4.340 -0.005 0.000 0.283 111 L C 0.016 176.875 176.870 -0.018 0.000 1.089 111 L CA 0.149 55.014 54.840 0.041 0.000 0.833 111 L CB 1.204 43.317 42.059 0.090 0.000 1.170 111 L HN -0.073 nan 8.230 nan 0.000 0.442 112 T N 0.805 115.285 114.554 -0.123 0.000 2.868 112 T HA 0.420 4.767 4.350 -0.005 0.000 0.306 112 T C 0.808 175.211 174.700 -0.495 0.000 1.224 112 T CA 0.123 62.040 62.100 -0.306 0.000 1.012 112 T CB 2.010 70.835 68.868 -0.070 0.000 1.221 112 T HN 0.583 nan 8.240 nan 0.000 0.499 113 A N 1.546 124.022 122.820 -0.574 0.000 1.908 113 A HA -0.061 4.256 4.320 -0.005 0.000 0.218 113 A C 1.936 179.399 177.584 -0.201 0.000 1.181 113 A CA 1.642 53.475 52.037 -0.341 0.000 0.627 113 A CB -0.386 18.515 19.000 -0.164 0.000 0.818 113 A HN 0.780 nan 8.150 nan 0.000 0.445 114 K N -1.479 118.778 120.400 -0.238 0.000 2.228 114 K HA -0.028 4.288 4.320 -0.005 0.000 0.202 114 K C -0.320 175.912 176.600 -0.612 0.000 1.051 114 K CA 0.926 56.982 56.287 -0.384 0.000 0.960 114 K CB -0.033 32.217 32.500 -0.417 0.000 0.743 114 K HN 0.708 nan 8.250 nan 0.000 0.458 115 H N -0.428 118.617 119.070 -0.041 0.000 2.488 115 H HA 0.118 4.671 4.556 -0.004 0.000 0.237 115 H C -2.139 173.194 175.328 0.007 0.000 1.395 115 H CA -1.578 54.468 56.048 -0.003 0.000 1.491 115 H CB 1.132 30.889 29.762 -0.009 0.000 1.567 115 H HN 0.006 nan 8.280 nan 0.000 0.508 116 P HA -0.117 nan 4.420 nan 0.000 0.231 116 P C -0.301 177.133 177.300 0.223 0.000 1.168 116 P CA 0.782 63.971 63.100 0.148 0.000 0.779 116 P CB 0.445 32.246 31.700 0.168 0.000 0.844 117 Y N 0.515 120.876 120.300 0.103 0.000 2.429 117 Y HA 0.672 5.220 4.550 -0.003 0.000 0.342 117 Y C -1.088 174.864 175.900 0.087 0.000 1.004 117 Y CA -0.879 57.283 58.100 0.102 0.000 1.075 117 Y CB 1.505 40.027 38.460 0.103 0.000 1.214 117 Y HN -0.288 nan 8.280 nan 0.000 0.455 118 D N 3.051 122.922 120.400 -0.883 0.000 2.653 118 D HA 0.301 4.938 4.640 -0.005 0.000 0.258 118 D C -2.052 173.801 176.300 -0.745 0.000 1.252 118 D CA -0.718 52.869 54.000 -0.688 0.000 0.777 118 D CB 1.740 42.377 40.800 -0.271 0.000 1.339 118 D HN 0.598 nan 8.370 nan 0.000 0.422 119 K N 1.581 121.702 120.400 -0.465 0.000 2.427 119 K HA 0.727 5.044 4.320 -0.005 0.000 0.252 119 K C -2.045 174.375 176.600 -0.301 0.000 0.931 119 K CA -0.772 55.261 56.287 -0.424 0.000 0.793 119 K CB 2.107 34.391 32.500 -0.361 0.000 1.211 119 K HN 0.217 nan 8.250 nan 0.000 0.426 120 V N 3.300 123.033 119.914 -0.301 0.000 2.841 120 V HA 0.308 4.425 4.120 -0.005 0.000 0.310 120 V C -1.292 174.694 176.094 -0.179 0.000 1.090 120 V CA -0.670 61.514 62.300 -0.193 0.000 0.930 120 V CB 2.268 34.009 31.823 -0.136 0.000 1.014 120 V HN 0.849 nan 8.190 nan 0.000 0.425 121 Q N 3.527 123.254 119.800 -0.121 0.000 2.296 121 Q HA 0.424 4.761 4.340 -0.005 0.000 0.257 121 Q C -1.334 174.633 176.000 -0.054 0.000 0.942 121 Q CA -0.054 55.701 55.803 -0.080 0.000 0.939 121 Q CB 1.627 30.331 28.738 -0.057 0.000 1.198 121 Q HN 0.787 nan 8.270 nan 0.000 0.429 122 D N 1.328 121.706 120.400 -0.038 0.000 2.970 122 D HA 0.228 4.865 4.640 -0.005 0.000 0.230 122 D C -0.943 175.354 176.300 -0.006 0.000 1.276 122 D CA -0.442 53.543 54.000 -0.024 0.000 0.910 122 D CB 0.767 41.550 40.800 -0.029 0.000 1.590 122 D HN 0.435 nan 8.370 nan 0.000 0.551 123 R N 2.920 123.419 120.500 -0.003 0.000 3.333 123 R HA -0.244 4.093 4.340 -0.005 0.000 0.256 123 R C -0.391 175.920 176.300 0.018 0.000 1.010 123 R CA 0.592 56.696 56.100 0.007 0.000 0.680 123 R CB -2.007 28.299 30.300 0.010 0.000 1.102 123 R HN 0.717 nan 8.270 nan 0.000 0.440 124 N N -0.422 118.286 118.700 0.013 0.000 2.707 124 N HA -0.229 4.507 4.740 -0.005 0.000 0.253 124 N C -0.780 174.750 175.510 0.034 0.000 0.998 124 N CA 1.765 54.828 53.050 0.020 0.000 0.751 124 N CB -0.307 38.194 38.487 0.022 0.000 0.920 124 N HN 0.468 nan 8.380 nan 0.000 0.539 125 R N -0.329 120.189 120.500 0.031 0.000 2.698 125 R HA 0.421 4.758 4.340 -0.005 0.000 0.275 125 R C -0.670 175.644 176.300 0.024 0.000 1.001 125 R CA -0.845 55.285 56.100 0.051 0.000 0.896 125 R CB 1.517 31.864 30.300 0.078 0.000 1.218 125 R HN 0.006 nan 8.270 nan 0.000 0.462 126 K N 1.987 122.413 120.400 0.043 0.000 2.211 126 K HA 0.402 4.719 4.320 -0.005 0.000 0.275 126 K C -0.954 175.633 176.600 -0.020 0.000 1.024 126 K CA -0.427 55.833 56.287 -0.047 0.000 0.887 126 K CB 0.913 33.405 32.500 -0.012 0.000 1.084 126 K HN 0.163 nan 8.250 nan 0.000 0.463 127 L N 3.865 124.988 121.223 -0.167 0.000 2.329 127 L HA 0.448 4.785 4.340 -0.005 0.000 0.279 127 L C -1.059 175.667 176.870 -0.240 0.000 1.014 127 L CA -0.566 54.241 54.840 -0.054 0.000 0.814 127 L CB 0.630 42.669 42.059 -0.033 0.000 1.257 127 L HN 0.456 nan 8.230 nan 0.000 0.424 128 Y N 0.725 121.045 120.300 0.033 0.000 2.409 128 Y HA 0.809 5.358 4.550 -0.003 0.000 0.343 128 Y C 0.550 176.464 175.900 0.022 0.000 0.973 128 Y CA -1.105 57.005 58.100 0.018 0.000 1.064 128 Y CB 2.370 40.907 38.460 0.128 0.000 1.207 128 Y HN 0.577 nan 8.280 nan 0.000 0.452 129 G N 1.744 110.581 108.800 0.061 0.000 2.620 129 G HA2 0.686 4.643 3.960 -0.005 0.000 0.301 129 G HA3 0.686 4.643 3.960 -0.005 0.000 0.301 129 G C -1.960 173.008 174.900 0.115 0.000 1.347 129 G CA -1.033 44.107 45.100 0.067 0.000 0.971 129 G HN 0.475 nan 8.290 nan 0.000 0.488 130 R N 0.280 120.879 120.500 0.165 0.000 2.508 130 R HA 0.317 4.654 4.340 -0.005 0.000 0.283 130 R C -1.313 175.091 176.300 0.173 0.000 1.120 130 R CA -0.788 55.439 56.100 0.212 0.000 0.958 130 R CB 0.631 31.071 30.300 0.233 0.000 1.215 130 R HN 0.692 nan 8.270 nan 0.000 0.427 131 H N 6.272 125.391 119.070 0.082 0.000 2.580 131 H HA 0.519 5.072 4.556 -0.006 0.000 0.322 131 H C -0.437 174.918 175.328 0.046 0.000 1.082 131 H CA 0.061 56.142 56.048 0.055 0.000 1.383 131 H CB 0.662 30.452 29.762 0.047 0.000 1.450 131 H HN 0.663 nan 8.280 nan 0.000 0.505 132 I N 1.059 121.437 120.570 -0.319 0.000 3.191 132 I HA 0.430 4.597 4.170 -0.005 0.000 0.313 132 I C -1.120 174.785 176.117 -0.354 0.000 1.193 132 I CA -0.955 60.220 61.300 -0.209 0.000 0.968 132 I CB 2.547 40.493 38.000 -0.089 0.000 1.262 132 I HN 0.334 nan 8.210 nan 0.000 0.456 133 T N 3.988 118.443 114.554 -0.165 0.000 2.807 133 T HA 0.606 4.953 4.350 -0.005 0.000 0.279 133 T C 0.000 174.657 174.700 -0.072 0.000 0.993 133 T CA -0.488 61.541 62.100 -0.119 0.000 0.970 133 T CB 1.358 70.202 68.868 -0.040 0.000 0.950 133 T HN 0.379 nan 8.240 nan 0.000 0.441 134 L N 2.754 123.938 121.223 -0.066 0.000 2.479 134 L HA 0.315 4.652 4.340 -0.005 0.000 0.249 134 L C 1.827 178.678 176.870 -0.032 0.000 1.178 134 L CA -0.858 53.954 54.840 -0.047 0.000 0.811 134 L CB 0.276 42.309 42.059 -0.043 0.000 1.187 134 L HN 0.678 nan 8.230 nan 0.000 0.480 135 N N -1.304 117.380 118.700 -0.026 0.000 2.453 135 N HA -0.181 4.555 4.740 -0.005 0.000 0.183 135 N C 0.943 176.444 175.510 -0.016 0.000 1.041 135 N CA 0.731 53.769 53.050 -0.020 0.000 0.900 135 N CB -0.369 38.107 38.487 -0.018 0.000 0.961 135 N HN 0.480 nan 8.380 nan 0.000 0.443 136 D N 0.255 120.645 120.400 -0.018 0.000 2.190 136 D HA -0.079 4.557 4.640 -0.005 0.000 0.200 136 D C 1.556 177.850 176.300 -0.012 0.000 0.992 136 D CA 1.964 55.955 54.000 -0.015 0.000 0.854 136 D CB -0.591 40.198 40.800 -0.019 0.000 0.936 136 D HN 0.561 nan 8.370 nan 0.000 0.462 137 G N -0.444 108.348 108.800 -0.013 0.000 2.176 137 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.253 137 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.253 137 G C 0.165 175.059 174.900 -0.010 0.000 0.979 137 G CA 0.060 45.156 45.100 -0.008 0.000 0.641 137 G HN 0.270 nan 8.290 nan 0.000 0.530 138 N N 0.979 119.668 118.700 -0.020 0.000 2.438 138 N HA 0.546 5.283 4.740 -0.005 0.000 0.282 138 N C -0.273 175.206 175.510 -0.051 0.000 1.037 138 N CA 0.016 53.052 53.050 -0.022 0.000 0.942 138 N CB 1.604 40.079 38.487 -0.019 0.000 1.136 138 N HN 0.155 nan 8.380 nan 0.000 0.481 139 S N 0.540 116.207 115.700 -0.054 0.000 2.554 139 S HA 0.579 5.046 4.470 -0.005 0.000 0.278 139 S C 0.279 174.801 174.600 -0.130 0.000 1.242 139 S CA -0.720 57.394 58.200 -0.143 0.000 1.051 139 S CB 0.852 64.012 63.200 -0.066 0.000 0.986 139 S HN 0.398 nan 8.310 nan 0.000 0.502 140 V N 0.917 120.707 119.914 -0.206 0.000 3.114 140 V HA 0.712 4.829 4.120 -0.005 0.000 0.308 140 V C -1.433 174.598 176.094 -0.105 0.000 1.168 140 V CA -1.196 61.044 62.300 -0.100 0.000 1.015 140 V CB 1.922 33.709 31.823 -0.059 0.000 1.050 140 V HN 0.715 nan 8.190 nan 0.000 0.433 141 K N 1.822 122.219 120.400 -0.005 0.000 2.483 141 K HA 0.687 5.004 4.320 -0.005 0.000 0.256 141 K C -1.190 175.446 176.600 0.061 0.000 0.961 141 K CA -0.579 55.736 56.287 0.047 0.000 0.873 141 K CB 2.053 34.603 32.500 0.084 0.000 1.107 141 K HN 0.643 nan 8.250 nan 0.000 0.432 142 V N 3.967 123.920 119.914 0.065 0.000 2.432 142 V HA 0.210 4.327 4.120 -0.005 0.000 0.271 142 V C -0.110 176.057 176.094 0.120 0.000 1.046 142 V CA -0.641 61.709 62.300 0.083 0.000 0.945 142 V CB 1.045 32.908 31.823 0.067 0.000 0.992 142 V HN 0.407 nan 8.190 nan 0.000 0.471 143 V N 4.644 124.646 119.914 0.147 0.000 2.531 143 V HA 0.594 4.711 4.120 -0.005 0.000 0.301 143 V C 0.211 176.436 176.094 0.219 0.000 1.034 143 V CA -0.432 61.971 62.300 0.171 0.000 0.865 143 V CB 2.367 34.278 31.823 0.146 0.000 0.995 143 V HN 1.001 nan 8.190 nan 0.000 0.424 144 T N 3.096 117.789 114.554 0.232 0.000 2.918 144 T HA 0.867 5.214 4.350 -0.005 0.000 0.286 144 T C -0.693 174.186 174.700 0.297 0.000 1.026 144 T CA -0.643 61.609 62.100 0.253 0.000 1.031 144 T CB 1.774 70.760 68.868 0.195 0.000 1.046 144 T HN 0.375 nan 8.240 nan 0.000 0.479 145 I N 1.978 122.739 120.570 0.318 0.000 2.608 145 I HA 0.440 4.607 4.170 -0.005 0.000 0.295 145 I C 0.703 176.968 176.117 0.246 0.000 1.049 145 I CA -1.119 60.367 61.300 0.310 0.000 1.063 145 I CB 2.481 40.700 38.000 0.365 0.000 1.248 145 I HN 0.938 nan 8.210 nan 0.000 0.424 146 S N 0.000 115.804 115.700 0.173 0.000 2.498 146 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 146 S CA 0.000 58.212 58.200 0.019 0.000 1.107 146 S CB 0.000 63.256 63.200 0.093 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517