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 2nvx_1_F DATA FIRST_RESID 68 DATA SEQUENCE TLKEKAIPKD QRATTPYMTK YERARILGTR ALQISMNAPV FVDLEGETDP DATA SEQUENCE LRIAMKELAE KKIPLVIRRY LPDGSFEDWS VEELIVDL 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 68 T HA 0.000 nan 4.350 nan 0.000 0.228 68 T C 0.000 174.718 174.700 0.030 0.000 1.109 68 T CA 0.000 62.113 62.100 0.022 0.000 1.349 68 T CB 0.000 68.879 68.868 0.019 0.000 0.612 69 L N 3.501 124.748 121.223 0.039 0.000 2.638 69 L HA 0.622 4.962 4.340 -0.000 0.000 0.195 69 L C 1.394 178.309 176.870 0.075 0.000 1.065 69 L CA 0.538 55.408 54.840 0.050 0.000 0.859 69 L CB -0.451 41.635 42.059 0.046 0.000 1.269 69 L HN 0.718 nan 8.230 nan 0.000 0.484 70 K N -0.476 119.978 120.400 0.091 0.000 3.082 70 K HA 0.162 4.482 4.320 -0.000 0.000 0.273 70 K C -0.719 175.943 176.600 0.103 0.000 2.724 70 K CA 0.324 56.663 56.287 0.087 0.000 1.568 70 K CB 0.294 32.826 32.500 0.053 0.000 2.962 70 K HN -0.051 nan 8.250 nan 0.000 0.414 71 E N 1.158 121.392 120.200 0.056 0.000 2.266 71 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 71 E C -1.333 175.255 176.600 -0.021 0.000 0.879 71 E CA -0.685 55.725 56.400 0.018 0.000 0.762 71 E CB 1.679 31.384 29.700 0.008 0.000 1.199 71 E HN 0.263 nan 8.360 nan 0.000 0.422 72 K N 0.053 120.402 120.400 -0.085 0.000 1.651 72 K HA -0.156 4.164 4.320 -0.000 0.000 0.834 72 K C -0.272 176.261 176.600 -0.111 0.000 2.110 72 K CA 0.908 57.090 56.287 -0.176 0.000 1.429 72 K CB -1.333 31.066 32.500 -0.167 0.000 2.697 72 K HN 0.622 nan 8.250 nan 0.000 0.201 73 A N -0.362 122.385 122.820 -0.122 0.000 2.340 73 A HA 0.433 4.753 4.320 -0.000 0.000 0.213 73 A C -0.242 177.170 177.584 -0.288 0.000 1.299 73 A CA 0.671 52.565 52.037 -0.237 0.000 0.994 73 A CB 0.462 19.529 19.000 0.111 0.000 1.132 73 A HN 0.638 nan 8.150 nan 0.000 0.519 74 I N 0.600 121.079 120.570 -0.153 0.000 6.943 74 I HA -0.088 4.082 4.170 -0.000 0.000 0.126 74 I C -2.599 173.481 176.117 -0.062 0.000 1.832 74 I CA -0.656 60.579 61.300 -0.108 0.000 2.037 74 I CB -1.971 35.950 38.000 -0.131 0.000 3.569 74 I HN 0.333 nan 8.210 nan 0.000 0.169 75 P HA 0.231 nan 4.420 nan 0.000 0.274 75 P C 0.890 178.136 177.300 -0.090 0.000 1.256 75 P CA -0.429 62.635 63.100 -0.060 0.000 0.795 75 P CB 0.595 32.265 31.700 -0.050 0.000 1.038 76 K N -0.563 119.773 120.400 -0.106 0.000 2.209 76 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 76 K C -0.032 176.484 176.600 -0.140 0.000 1.048 76 K CA 0.914 57.106 56.287 -0.159 0.000 0.940 76 K CB -0.435 31.977 32.500 -0.145 0.000 0.729 76 K HN 0.284 nan 8.250 nan 0.000 0.451 77 D N 1.712 122.060 120.400 -0.088 0.000 2.358 77 D HA 0.065 4.705 4.640 -0.000 0.000 0.244 77 D C -0.386 175.885 176.300 -0.048 0.000 1.163 77 D CA 0.059 54.023 54.000 -0.060 0.000 0.945 77 D CB 0.657 41.432 40.800 -0.041 0.000 1.152 77 D HN 0.116 nan 8.370 nan 0.000 0.451 78 Q N -0.257 119.529 119.800 -0.023 0.000 2.459 78 Q HA -0.237 4.102 4.340 -0.000 0.000 0.314 78 Q C -0.777 175.231 176.000 0.013 0.000 1.432 78 Q CA 0.507 56.309 55.803 -0.003 0.000 0.823 78 Q CB -1.064 27.669 28.738 -0.008 0.000 1.124 78 Q HN 0.256 nan 8.270 nan 0.000 0.392 79 R N -0.030 120.491 120.500 0.035 0.000 2.198 79 R HA 0.470 4.810 4.340 -0.000 0.000 0.339 79 R C 0.935 177.333 176.300 0.163 0.000 1.020 79 R CA 0.484 56.648 56.100 0.107 0.000 0.864 79 R CB 0.814 31.182 30.300 0.114 0.000 1.105 79 R HN 0.400 nan 8.270 nan 0.000 0.463 80 A N 2.580 125.490 122.820 0.150 0.000 2.132 80 A HA 0.049 4.369 4.320 -0.000 0.000 0.213 80 A C 0.680 178.341 177.584 0.129 0.000 1.154 80 A CA 0.476 52.583 52.037 0.115 0.000 0.753 80 A CB 0.269 19.315 19.000 0.077 0.000 0.826 80 A HN 0.594 nan 8.150 nan 0.000 0.469 81 T N 1.457 116.131 114.554 0.200 0.000 2.899 81 T HA 0.334 4.684 4.350 -0.000 0.000 0.295 81 T C 0.323 175.040 174.700 0.029 0.000 1.033 81 T CA -0.107 62.069 62.100 0.127 0.000 1.084 81 T CB 0.698 69.683 68.868 0.197 0.000 0.979 81 T HN 0.288 nan 8.240 nan 0.000 0.532 82 T N 4.878 119.386 114.554 -0.077 0.000 2.866 82 T HA 0.073 4.423 4.350 -0.000 0.000 0.293 82 T C -1.151 173.372 174.700 -0.294 0.000 1.005 82 T CA -0.817 61.210 62.100 -0.121 0.000 1.162 82 T CB 0.341 69.139 68.868 -0.116 0.000 0.968 82 T HN 0.459 nan 8.240 nan 0.000 0.530 83 P HA 0.016 nan 4.420 nan 0.000 0.241 83 P C -0.102 177.078 177.300 -0.199 0.000 1.191 83 P CA 0.341 63.262 63.100 -0.299 0.000 0.771 83 P CB 0.184 31.932 31.700 0.079 0.000 0.929 84 Y N 0.448 120.584 120.300 -0.273 0.000 2.336 84 Y HA 0.252 4.802 4.550 -0.000 0.000 0.331 84 Y C 1.415 177.170 175.900 -0.242 0.000 1.211 84 Y CA -0.817 57.162 58.100 -0.201 0.000 1.346 84 Y CB 0.258 38.635 38.460 -0.139 0.000 1.271 84 Y HN -0.159 nan 8.280 nan 0.000 0.538 85 M N 3.614 123.164 119.600 -0.082 0.000 2.146 85 M HA 0.231 4.711 4.480 -0.000 0.000 0.357 85 M C -0.099 176.166 176.300 -0.058 0.000 1.261 85 M CA -0.438 54.804 55.300 -0.098 0.000 1.106 85 M CB 0.417 32.965 32.600 -0.087 0.000 1.612 85 M HN 0.833 nan 8.290 nan 0.000 0.470 86 T N 1.880 116.388 114.554 -0.077 0.000 2.913 86 T HA 0.230 4.580 4.350 -0.000 0.000 0.297 86 T C 1.040 175.656 174.700 -0.140 0.000 1.029 86 T CA -0.540 61.495 62.100 -0.108 0.000 1.104 86 T CB 0.917 69.732 68.868 -0.087 0.000 0.964 86 T HN 0.891 nan 8.240 nan 0.000 0.532 87 K N 1.229 121.467 120.400 -0.270 0.000 2.211 87 K HA -0.201 4.118 4.320 -0.000 0.000 0.204 87 K C 1.293 177.786 176.600 -0.177 0.000 1.047 87 K CA 1.575 57.704 56.287 -0.263 0.000 0.935 87 K CB -0.599 31.693 32.500 -0.347 0.000 0.728 87 K HN 0.838 nan 8.250 nan 0.000 0.452 88 Y N 1.345 121.647 120.300 0.003 0.000 2.365 88 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 88 Y C 2.135 178.040 175.900 0.007 0.000 1.119 88 Y CA 0.389 58.492 58.100 0.006 0.000 1.203 88 Y CB 0.060 38.525 38.460 0.008 0.000 1.026 88 Y HN 0.122 nan 8.280 nan 0.000 0.549 89 E N 0.437 120.703 120.200 0.110 0.000 2.106 89 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 89 E C 2.233 178.858 176.600 0.042 0.000 0.984 89 E CA 0.501 56.940 56.400 0.066 0.000 0.806 89 E CB -0.032 29.680 29.700 0.021 0.000 0.750 89 E HN 0.312 nan 8.360 nan 0.000 0.458 90 R N 0.824 121.335 120.500 0.018 0.000 2.061 90 R HA -0.097 4.242 4.340 -0.000 0.000 0.230 90 R C 2.267 178.586 176.300 0.031 0.000 1.140 90 R CA 1.366 57.472 56.100 0.011 0.000 0.940 90 R CB -0.311 29.982 30.300 -0.012 0.000 0.839 90 R HN 0.126 nan 8.270 nan 0.000 0.429 91 A N 1.882 124.732 122.820 0.049 0.000 1.986 91 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 91 A C 2.141 179.759 177.584 0.056 0.000 1.171 91 A CA 1.866 53.938 52.037 0.059 0.000 0.640 91 A CB -0.503 18.551 19.000 0.090 0.000 0.811 91 A HN 0.612 nan 8.150 nan 0.000 0.451 92 R N -1.704 118.834 120.500 0.064 0.000 2.312 92 R HA 0.264 4.604 4.340 -0.000 0.000 0.205 92 R C 1.200 177.527 176.300 0.045 0.000 0.904 92 R CA 0.346 56.478 56.100 0.053 0.000 1.052 92 R CB -0.262 30.071 30.300 0.056 0.000 1.014 92 R HN 0.275 nan 8.270 nan 0.000 0.503 93 I N 1.477 122.073 120.570 0.043 0.000 2.193 93 I HA -0.121 4.048 4.170 -0.000 0.000 0.240 93 I C 2.051 178.189 176.117 0.035 0.000 1.084 93 I CA 1.044 62.367 61.300 0.038 0.000 1.365 93 I CB -0.336 37.684 38.000 0.033 0.000 1.064 93 I HN 0.133 nan 8.210 nan 0.000 0.410 94 L N 0.003 121.244 121.223 0.031 0.000 1.990 94 L HA -0.215 4.124 4.340 -0.000 0.000 0.213 94 L C 2.621 179.508 176.870 0.029 0.000 1.072 94 L CA 1.874 56.731 54.840 0.029 0.000 0.755 94 L CB -1.711 40.363 42.059 0.024 0.000 0.889 94 L HN 0.390 nan 8.230 nan 0.000 0.432 95 G N -0.586 108.232 108.800 0.030 0.000 2.599 95 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.219 95 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.219 95 G C 1.542 176.458 174.900 0.027 0.000 1.193 95 G CA 1.681 46.798 45.100 0.028 0.000 0.778 95 G HN 0.374 nan 8.290 nan 0.000 0.589 96 T N -0.007 114.565 114.554 0.031 0.000 2.962 96 T HA -0.006 4.344 4.350 -0.000 0.000 0.270 96 T C 2.384 177.104 174.700 0.033 0.000 1.088 96 T CA 1.256 63.375 62.100 0.031 0.000 1.127 96 T CB 0.004 68.892 68.868 0.034 0.000 0.883 96 T HN 0.186 nan 8.240 nan 0.000 0.493 97 R N 1.678 122.199 120.500 0.036 0.000 2.080 97 R HA 0.314 4.654 4.340 -0.000 0.000 0.222 97 R C 2.370 178.686 176.300 0.028 0.000 1.107 97 R CA 1.206 57.330 56.100 0.040 0.000 0.980 97 R CB -0.948 29.381 30.300 0.048 0.000 0.879 97 R HN 0.285 nan 8.270 nan 0.000 0.439 98 A N 1.316 124.150 122.820 0.023 0.000 2.067 98 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 98 A C 1.976 179.567 177.584 0.012 0.000 1.158 98 A CA 1.050 53.096 52.037 0.015 0.000 0.661 98 A CB -0.644 18.366 19.000 0.015 0.000 0.801 98 A HN 0.360 nan 8.150 nan 0.000 0.452 99 L N -0.297 120.935 121.223 0.015 0.000 2.046 99 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 99 L C 2.250 179.125 176.870 0.009 0.000 1.077 99 L CA 2.384 57.231 54.840 0.012 0.000 0.747 99 L CB -1.055 41.013 42.059 0.014 0.000 0.896 99 L HN 0.535 nan 8.230 nan 0.000 0.432 100 Q N -0.526 119.281 119.800 0.012 0.000 2.187 100 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 100 Q C 2.236 178.232 176.000 -0.006 0.000 0.957 100 Q CA 1.240 57.047 55.803 0.007 0.000 0.857 100 Q CB 0.140 28.889 28.738 0.019 0.000 0.929 100 Q HN 0.532 nan 8.270 nan 0.000 0.453 101 I N 0.805 121.372 120.570 -0.005 0.000 2.202 101 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 101 I C 2.535 178.643 176.117 -0.016 0.000 1.091 101 I CA 1.305 62.595 61.300 -0.016 0.000 1.368 101 I CB -0.402 37.593 38.000 -0.009 0.000 1.058 101 I HN 0.217 nan 8.210 nan 0.000 0.410 102 S N 0.862 116.557 115.700 -0.008 0.000 2.402 102 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 102 S C 1.234 175.828 174.600 -0.010 0.000 1.030 102 S CA 1.029 59.224 58.200 -0.007 0.000 1.003 102 S CB -0.562 62.637 63.200 -0.002 0.000 0.813 102 S HN 0.351 nan 8.310 nan 0.000 0.477 103 M N 3.804 123.398 119.600 -0.010 0.000 2.589 103 M HA 0.231 4.711 4.480 -0.000 0.000 0.340 103 M C -0.343 175.946 176.300 -0.020 0.000 1.308 103 M CA -0.441 54.852 55.300 -0.012 0.000 1.332 103 M CB 0.090 32.685 32.600 -0.007 0.000 1.219 103 M HN 0.326 nan 8.290 nan 0.000 0.467 104 N N 1.425 120.111 118.700 -0.023 0.000 3.046 104 N HA -0.177 4.563 4.740 -0.000 0.000 0.301 104 N C -0.858 174.626 175.510 -0.043 0.000 1.069 104 N CA 0.515 53.546 53.050 -0.032 0.000 0.855 104 N CB -0.638 37.833 38.487 -0.026 0.000 0.940 104 N HN 0.605 nan 8.380 nan 0.000 0.623 105 A N 1.450 124.236 122.820 -0.057 0.000 2.365 105 A HA 0.688 5.008 4.320 -0.000 0.000 0.318 105 A C -2.144 175.355 177.584 -0.142 0.000 1.091 105 A CA -1.585 50.406 52.037 -0.077 0.000 0.763 105 A CB 1.031 19.999 19.000 -0.053 0.000 1.248 105 A HN 0.313 nan 8.150 nan 0.000 0.442 106 P HA 0.104 nan 4.420 nan 0.000 0.261 106 P C -0.512 176.462 177.300 -0.543 0.000 1.158 106 P CA 0.360 63.250 63.100 -0.349 0.000 0.758 106 P CB 0.119 31.584 31.700 -0.391 0.000 0.763 107 V N 3.633 123.266 119.914 -0.470 0.000 2.547 107 V HA 0.287 4.407 4.120 -0.000 0.000 0.299 107 V C 0.746 176.573 176.094 -0.446 0.000 1.040 107 V CA -0.182 61.879 62.300 -0.399 0.000 0.913 107 V CB 1.242 32.965 31.823 -0.166 0.000 0.992 107 V HN 0.421 nan 8.190 nan 0.000 0.449 108 F N 2.646 122.597 119.950 0.001 0.000 2.668 108 F HA 0.379 4.906 4.527 0.000 0.000 0.301 108 F C 0.411 176.211 175.800 0.001 0.000 1.106 108 F CA -0.282 57.718 58.000 0.001 0.000 1.289 108 F CB 0.987 39.987 39.000 0.001 0.000 1.006 108 F HN 0.407 nan 8.300 nan 0.000 0.535 109 V N -4.154 115.828 119.914 0.115 0.000 3.160 109 V HA 0.554 4.674 4.120 -0.000 0.000 0.310 109 V C -1.028 175.087 176.094 0.034 0.000 1.181 109 V CA -1.245 61.100 62.300 0.074 0.000 1.047 109 V CB 1.692 33.552 31.823 0.062 0.000 1.068 109 V HN -0.230 nan 8.190 nan 0.000 0.441 110 D N 1.776 122.192 120.400 0.028 0.000 2.348 110 D HA 0.532 5.172 4.640 -0.000 0.000 0.253 110 D C -0.475 175.830 176.300 0.009 0.000 1.161 110 D CA 0.228 54.237 54.000 0.014 0.000 0.876 110 D CB 0.918 41.726 40.800 0.014 0.000 1.160 110 D HN 0.546 nan 8.370 nan 0.000 0.459 111 L N 2.932 124.156 121.223 0.001 0.000 2.342 111 L HA 0.174 4.514 4.340 -0.000 0.000 0.285 111 L C 0.973 177.843 176.870 -0.000 0.000 1.095 111 L CA 0.146 54.985 54.840 -0.001 0.000 0.843 111 L CB 0.303 42.357 42.059 -0.008 0.000 1.201 111 L HN 0.326 nan 8.230 nan 0.000 0.445 112 E N 3.425 123.626 120.200 0.002 0.000 2.325 112 E HA 0.202 4.552 4.350 -0.000 0.000 0.295 112 E C 1.055 177.656 176.600 0.001 0.000 1.461 112 E CA 0.180 56.581 56.400 0.002 0.000 1.698 112 E CB 0.116 29.818 29.700 0.004 0.000 1.496 112 E HN 0.950 nan 8.360 nan 0.000 0.474 113 G N 1.994 110.794 108.800 -0.001 0.000 2.148 113 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 113 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 113 G C -0.026 174.873 174.900 -0.002 0.000 0.981 113 G CA 0.018 45.117 45.100 -0.002 0.000 0.670 113 G HN 0.421 nan 8.290 nan 0.000 0.528 114 E N -0.216 119.983 120.200 -0.001 0.000 2.204 114 E HA 0.559 4.909 4.350 -0.000 0.000 0.276 114 E C 0.940 177.538 176.600 -0.003 0.000 0.974 114 E CA -0.011 56.388 56.400 -0.001 0.000 0.815 114 E CB 1.296 30.996 29.700 0.001 0.000 1.119 114 E HN 0.370 nan 8.360 nan 0.000 0.393 115 T N -2.249 112.303 114.554 -0.003 0.000 3.016 115 T HA 0.036 4.386 4.350 -0.000 0.000 0.271 115 T C 0.168 174.865 174.700 -0.005 0.000 0.968 115 T CA -0.411 61.685 62.100 -0.005 0.000 0.891 115 T CB 0.141 69.006 68.868 -0.005 0.000 1.149 115 T HN 0.255 nan 8.240 nan 0.000 0.524 116 D N 3.799 124.198 120.400 -0.002 0.000 2.348 116 D HA 0.254 4.894 4.640 -0.000 0.000 0.253 116 D C -1.102 175.197 176.300 -0.000 0.000 1.161 116 D CA -2.149 51.851 54.000 -0.001 0.000 0.876 116 D CB 1.624 42.425 40.800 0.001 0.000 1.160 116 D HN -0.005 nan 8.370 nan 0.000 0.459 117 P HA -0.143 nan 4.420 nan 0.000 0.222 117 P C 1.293 178.596 177.300 0.004 0.000 1.147 117 P CA 0.463 63.563 63.100 -0.001 0.000 0.790 117 P CB 0.291 31.990 31.700 -0.001 0.000 0.780 118 L N -0.600 120.627 121.223 0.006 0.000 2.209 118 L HA 0.190 4.530 4.340 -0.000 0.000 0.207 118 L C 2.588 179.464 176.870 0.010 0.000 1.094 118 L CA 1.405 56.251 54.840 0.010 0.000 0.790 118 L CB -0.869 41.196 42.059 0.010 0.000 0.932 118 L HN -0.309 nan 8.230 nan 0.000 0.447 119 R N -0.303 120.202 120.500 0.007 0.000 2.092 119 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 119 R C 1.982 178.287 176.300 0.008 0.000 1.119 119 R CA 1.715 57.819 56.100 0.007 0.000 0.970 119 R CB -0.486 29.816 30.300 0.004 0.000 0.864 119 R HN 0.420 nan 8.270 nan 0.000 0.440 120 I N 0.016 120.591 120.570 0.007 0.000 2.286 120 I HA -0.123 4.046 4.170 -0.000 0.000 0.245 120 I C 2.133 178.261 176.117 0.019 0.000 1.104 120 I CA 1.457 62.763 61.300 0.010 0.000 1.397 120 I CB -0.438 37.564 38.000 0.002 0.000 1.072 120 I HN 0.198 nan 8.210 nan 0.000 0.417 121 A N -0.190 122.642 122.820 0.020 0.000 2.019 121 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 121 A C 2.341 179.941 177.584 0.026 0.000 1.164 121 A CA 1.541 53.595 52.037 0.028 0.000 0.644 121 A CB -0.605 18.412 19.000 0.027 0.000 0.805 121 A HN 0.366 nan 8.150 nan 0.000 0.449 122 M N -1.033 118.578 119.600 0.019 0.000 2.099 122 M HA -0.138 4.341 4.480 -0.000 0.000 0.262 122 M C 2.294 178.603 176.300 0.015 0.000 1.067 122 M CA 2.008 57.316 55.300 0.015 0.000 1.124 122 M CB -0.286 32.320 32.600 0.010 0.000 1.353 122 M HN 0.423 nan 8.290 nan 0.000 0.410 123 K N 0.668 121.078 120.400 0.017 0.000 2.057 123 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 123 K C 1.665 178.281 176.600 0.027 0.000 1.049 123 K CA 1.459 57.757 56.287 0.018 0.000 0.931 123 K CB 0.020 32.530 32.500 0.017 0.000 0.714 123 K HN 0.351 nan 8.250 nan 0.000 0.440 124 E N 0.389 120.612 120.200 0.038 0.000 2.209 124 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 124 E C 1.954 178.578 176.600 0.040 0.000 0.993 124 E CA 0.909 57.342 56.400 0.056 0.000 0.819 124 E CB -0.027 29.722 29.700 0.082 0.000 0.745 124 E HN 0.228 nan 8.360 nan 0.000 0.477 125 L N 0.552 121.791 121.223 0.028 0.000 2.095 125 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 125 L C 2.224 179.097 176.870 0.005 0.000 1.080 125 L CA 1.444 56.293 54.840 0.015 0.000 0.759 125 L CB -0.290 41.776 42.059 0.012 0.000 0.914 125 L HN -0.010 nan 8.230 nan 0.000 0.439 126 A N -0.950 121.874 122.820 0.006 0.000 2.019 126 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 126 A C 1.984 179.568 177.584 -0.001 0.000 1.164 126 A CA 1.825 53.862 52.037 -0.001 0.000 0.644 126 A CB -0.449 18.552 19.000 0.001 0.000 0.805 126 A HN 0.617 nan 8.150 nan 0.000 0.449 127 E N -1.024 119.180 120.200 0.007 0.000 2.501 127 E HA 0.088 4.438 4.350 -0.000 0.000 0.201 127 E C -0.310 176.291 176.600 0.003 0.000 1.016 127 E CA -0.330 56.075 56.400 0.007 0.000 0.920 127 E CB 0.341 30.051 29.700 0.016 0.000 1.023 127 E HN 0.242 nan 8.360 nan 0.000 0.474 128 K N 0.578 120.978 120.400 0.001 0.000 3.160 128 K HA -0.202 4.118 4.320 -0.000 0.000 0.280 128 K C -0.510 176.084 176.600 -0.010 0.000 1.154 128 K CA 0.801 57.085 56.287 -0.005 0.000 0.822 128 K CB -1.617 30.876 32.500 -0.011 0.000 1.239 128 K HN 0.206 nan 8.250 nan 0.000 0.489 129 K N 0.704 121.106 120.400 0.004 0.000 3.000 129 K HA 0.358 4.678 4.320 -0.000 0.000 0.239 129 K C 0.068 176.678 176.600 0.017 0.000 1.269 129 K CA -0.058 56.225 56.287 -0.007 0.000 1.220 129 K CB 0.235 32.756 32.500 0.034 0.000 1.645 129 K HN 0.144 nan 8.250 nan 0.000 0.423 130 I N 1.956 122.524 120.570 -0.004 0.000 2.447 130 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 130 I C -1.792 174.310 176.117 -0.026 0.000 1.023 130 I CA -2.069 59.242 61.300 0.019 0.000 1.083 130 I CB 2.178 40.202 38.000 0.040 0.000 1.245 130 I HN 0.063 nan 8.210 nan 0.000 0.434 131 P HA 0.184 nan 4.420 nan 0.000 0.256 131 P C -0.058 177.231 177.300 -0.019 0.000 1.384 131 P CA 0.146 63.203 63.100 -0.072 0.000 0.879 131 P CB 0.190 31.816 31.700 -0.125 0.000 1.403 132 L N -0.017 121.212 121.223 0.009 0.000 2.395 132 L HA 0.313 4.653 4.340 -0.000 0.000 0.269 132 L C 0.259 177.144 176.870 0.025 0.000 1.133 132 L CA -0.686 54.167 54.840 0.022 0.000 0.812 132 L CB 1.280 43.360 42.059 0.035 0.000 1.125 132 L HN -0.276 nan 8.230 nan 0.000 0.452 133 V N 4.070 123.999 119.914 0.025 0.000 2.409 133 V HA 0.318 4.437 4.120 -0.000 0.000 0.290 133 V C 0.189 176.309 176.094 0.043 0.000 1.017 133 V CA -0.596 61.724 62.300 0.033 0.000 0.841 133 V CB 1.744 33.569 31.823 0.002 0.000 1.003 133 V HN 0.420 nan 8.190 nan 0.000 0.426 134 I N 4.632 125.256 120.570 0.090 0.000 2.588 134 I HA 0.321 4.491 4.170 -0.000 0.000 0.283 134 I C 0.699 176.865 176.117 0.082 0.000 1.119 134 I CA 0.142 61.501 61.300 0.099 0.000 1.419 134 I CB 0.599 38.681 38.000 0.137 0.000 1.394 134 I HN 0.489 nan 8.210 nan 0.000 0.562 135 R N 6.135 126.651 120.500 0.027 0.000 2.246 135 R HA 0.376 4.716 4.340 -0.000 0.000 0.332 135 R C -0.477 175.815 176.300 -0.013 0.000 0.974 135 R CA -0.768 55.283 56.100 -0.082 0.000 0.837 135 R CB 1.248 31.369 30.300 -0.299 0.000 1.145 135 R HN 0.505 nan 8.270 nan 0.000 0.467 136 R N 2.774 123.315 120.500 0.069 0.000 2.202 136 R HA 0.188 4.527 4.340 -0.000 0.000 0.334 136 R C -0.825 175.520 176.300 0.076 0.000 1.036 136 R CA -0.248 55.927 56.100 0.125 0.000 0.878 136 R CB 0.748 31.157 30.300 0.183 0.000 1.067 136 R HN 0.430 nan 8.270 nan 0.000 0.457 137 Y N 3.284 123.688 120.300 0.174 0.000 2.327 137 Y HA 0.235 4.785 4.550 -0.000 0.000 0.336 137 Y C 0.234 176.204 175.900 0.117 0.000 1.035 137 Y CA -0.387 57.816 58.100 0.172 0.000 1.165 137 Y CB 0.945 39.492 38.460 0.145 0.000 1.181 137 Y HN 0.302 nan 8.280 nan 0.000 0.494 138 L N 6.794 128.152 121.223 0.225 0.000 2.295 138 L HA 0.316 4.656 4.340 -0.000 0.000 0.285 138 L C -1.527 175.421 176.870 0.129 0.000 1.035 138 L CA -1.912 53.013 54.840 0.141 0.000 0.806 138 L CB 1.559 43.667 42.059 0.083 0.000 1.214 138 L HN 0.449 nan 8.230 nan 0.000 0.426 139 P HA -0.304 nan 4.420 nan 0.000 0.226 139 P C 0.986 178.323 177.300 0.062 0.000 1.154 139 P CA 1.836 64.979 63.100 0.071 0.000 0.918 139 P CB 0.022 31.751 31.700 0.050 0.000 0.790 140 D N -2.293 118.136 120.400 0.048 0.000 2.263 140 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 140 D C 1.587 177.912 176.300 0.042 0.000 0.971 140 D CA 1.959 55.978 54.000 0.032 0.000 0.867 140 D CB -0.764 40.044 40.800 0.013 0.000 0.929 140 D HN 0.383 nan 8.370 nan 0.000 0.492 141 G N -0.212 108.634 108.800 0.077 0.000 2.705 141 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.193 141 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.193 141 G C 0.304 175.259 174.900 0.093 0.000 1.015 141 G CA 0.259 45.429 45.100 0.118 0.000 0.743 141 G HN 0.726 nan 8.290 nan 0.000 0.476 142 S N 0.986 116.658 115.700 -0.047 0.000 2.568 142 S HA 0.606 5.076 4.470 -0.000 0.000 0.282 142 S C -0.056 174.437 174.600 -0.178 0.000 1.338 142 S CA 0.386 58.436 58.200 -0.250 0.000 1.045 142 S CB 0.504 63.597 63.200 -0.178 0.000 0.873 142 S HN 1.464 nan 8.310 nan 0.000 0.516 143 F N -1.389 118.482 119.950 -0.131 0.000 2.563 143 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 143 F C -0.388 175.330 175.800 -0.137 0.000 1.076 143 F CA -1.441 56.399 58.000 -0.266 0.000 0.921 143 F CB 1.216 39.830 39.000 -0.643 0.000 1.209 143 F HN 0.554 nan 8.300 nan 0.000 0.462 144 E N 1.498 121.821 120.200 0.204 0.000 2.165 144 E HA 0.248 4.598 4.350 -0.000 0.000 0.266 144 E C -1.546 175.144 176.600 0.150 0.000 0.889 144 E CA -0.901 55.596 56.400 0.163 0.000 0.756 144 E CB 1.820 31.660 29.700 0.234 0.000 1.131 144 E HN 0.551 nan 8.360 nan 0.000 0.411 145 D N 2.428 122.816 120.400 -0.021 0.000 2.277 145 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 145 D C -1.119 175.059 176.300 -0.203 0.000 1.134 145 D CA 0.189 54.158 54.000 -0.050 0.000 0.863 145 D CB 0.447 41.202 40.800 -0.074 0.000 1.143 145 D HN 0.195 nan 8.370 nan 0.000 0.458 146 W N 1.580 122.874 121.300 -0.010 0.000 2.683 146 W HA 0.308 4.968 4.660 -0.000 0.000 0.329 146 W C 0.082 176.593 176.519 -0.014 0.000 1.037 146 W CA -0.848 56.493 57.345 -0.006 0.000 1.232 146 W CB 1.212 30.675 29.460 0.004 0.000 1.390 146 W HN 0.230 nan 8.180 nan 0.000 0.465 147 S N 0.245 116.060 115.700 0.192 0.000 2.617 147 S HA 0.391 4.860 4.470 -0.000 0.000 0.269 147 S C -0.050 174.624 174.600 0.123 0.000 1.292 147 S CA -0.831 57.434 58.200 0.109 0.000 1.010 147 S CB 1.353 64.578 63.200 0.042 0.000 0.944 147 S HN 0.325 nan 8.310 nan 0.000 0.536 148 V N 2.014 121.968 119.914 0.067 0.000 3.273 148 V HA 0.168 4.287 4.120 -0.000 0.000 0.379 148 V C 0.890 177.000 176.094 0.027 0.000 1.256 148 V CA 0.546 62.873 62.300 0.045 0.000 1.455 148 V CB -2.147 29.693 31.823 0.028 0.000 1.247 148 V HN 0.943 nan 8.190 nan 0.000 0.469 149 E N -0.416 119.809 120.200 0.043 0.000 2.717 149 E HA 0.054 4.404 4.350 -0.000 0.000 0.204 149 E C 1.552 178.181 176.600 0.048 0.000 0.911 149 E CA 0.018 56.433 56.400 0.025 0.000 1.370 149 E CB 0.319 30.024 29.700 0.008 0.000 1.315 149 E HN 0.553 nan 8.360 nan 0.000 0.643 150 E N 0.926 121.190 120.200 0.107 0.000 2.204 150 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 150 E C 0.169 176.882 176.600 0.187 0.000 0.989 150 E CA 0.412 56.921 56.400 0.182 0.000 0.824 150 E CB 0.197 30.075 29.700 0.296 0.000 0.756 150 E HN 0.103 nan 8.360 nan 0.000 0.477 151 L N 1.686 122.984 121.223 0.125 0.000 2.349 151 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 151 L C 0.013 176.817 176.870 -0.109 0.000 1.115 151 L CA -0.176 54.651 54.840 -0.023 0.000 0.820 151 L CB 0.857 42.894 42.059 -0.038 0.000 1.135 151 L HN -0.035 nan 8.230 nan 0.000 0.445 152 I N 3.430 123.854 120.570 -0.244 0.000 2.331 152 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 152 I C -0.368 175.545 176.117 -0.341 0.000 0.998 152 I CA -0.671 60.410 61.300 -0.366 0.000 1.267 152 I CB 1.460 39.029 38.000 -0.719 0.000 1.386 152 I HN 0.193 nan 8.210 nan 0.000 0.476 153 V N 5.647 125.434 119.914 -0.213 0.000 2.364 153 V HA 0.161 4.281 4.120 -0.000 0.000 0.272 153 V C 0.131 176.153 176.094 -0.119 0.000 1.036 153 V CA 0.132 62.351 62.300 -0.135 0.000 0.880 153 V CB 1.252 33.029 31.823 -0.076 0.000 0.991 153 V HN 0.833 nan 8.190 nan 0.000 0.460 154 D N 2.848 123.208 120.400 -0.068 0.000 2.453 154 D HA 0.200 4.839 4.640 -0.000 0.000 0.256 154 D C 0.824 177.145 176.300 0.035 0.000 1.152 154 D CA -0.141 53.858 54.000 -0.002 0.000 0.818 154 D CB 0.369 41.218 40.800 0.082 0.000 1.259 154 D HN 0.432 nan 8.370 nan 0.000 0.531 155 L N 0.000 121.237 121.223 0.023 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.845 54.840 0.008 0.000 0.813 155 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502