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 2h3n_1_D DATA FIRST_RESID 57 DATA SEQUENCE VTHVFGSGTQ LTVLSQPKAT PSVTLFPPSS EELQANKATL VcLMNDFYPG DATA SEQUENCE ILTVTWKADG TPITXXXXXT TPSKQSNNKY AASSYLSLTP EQWRSRRSYS DATA SEQUENCE cQVMHEGSTV EKTVAPA 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 57 V HA 0.000 nan 4.120 nan 0.000 0.244 57 V C 0.000 176.058 176.094 -0.060 0.000 1.182 57 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 57 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 58 T N 2.774 117.256 114.554 -0.120 0.000 2.866 58 T HA 0.149 4.500 4.350 0.002 0.000 0.293 58 T C 0.763 175.309 174.700 -0.256 0.000 1.005 58 T CA 1.347 63.261 62.100 -0.310 0.000 1.162 58 T CB -0.182 68.440 68.868 -0.409 0.000 0.968 58 T HN 0.602 nan 8.240 nan 0.000 0.530 59 H N -1.606 117.484 119.070 0.034 0.000 3.641 59 H HA -0.148 4.409 4.556 0.002 0.000 0.193 59 H C 0.209 175.659 175.328 0.203 0.000 1.013 59 H CA 0.504 56.616 56.048 0.106 0.000 1.212 59 H CB -2.149 27.684 29.762 0.118 0.000 1.089 59 H HN 0.449 nan 8.280 nan 0.000 0.339 60 V N 2.413 122.437 119.914 0.184 0.000 2.555 60 V HA 0.183 4.304 4.120 0.002 0.000 0.286 60 V C 0.789 177.001 176.094 0.197 0.000 1.044 60 V CA 0.164 62.592 62.300 0.212 0.000 1.026 60 V CB 0.347 32.230 31.823 0.100 0.000 0.981 60 V HN 0.025 nan 8.190 nan 0.000 0.480 61 F N 2.452 122.420 119.950 0.030 0.000 2.399 61 F HA 0.676 5.204 4.527 0.002 0.000 0.328 61 F C 1.014 176.822 175.800 0.013 0.000 1.084 61 F CA -0.452 57.561 58.000 0.022 0.000 1.053 61 F CB 1.196 40.209 39.000 0.023 0.000 1.209 61 F HN 0.571 nan 8.300 nan 0.000 0.502 62 G N -0.100 108.782 108.800 0.138 0.000 2.562 62 G HA2 0.345 4.306 3.960 0.002 0.000 0.275 62 G HA3 0.345 4.306 3.960 0.002 0.000 0.275 62 G C 0.571 175.538 174.900 0.111 0.000 1.196 62 G CA -0.140 45.010 45.100 0.084 0.000 0.908 62 G HN 0.719 nan 8.290 nan 0.000 0.524 63 S N -0.882 114.859 115.700 0.068 0.000 2.507 63 S HA 0.299 4.770 4.470 0.002 0.000 0.235 63 S C 1.345 175.978 174.600 0.055 0.000 0.988 63 S CA 0.629 58.863 58.200 0.057 0.000 0.944 63 S CB -0.735 62.485 63.200 0.033 0.000 0.762 63 S HN 2.391 nan 8.310 nan 0.000 0.526 64 G N -0.324 108.509 108.800 0.056 0.000 2.721 64 G HA2 -0.037 3.924 3.960 0.002 0.000 0.686 64 G HA3 -0.037 3.924 3.960 0.002 0.000 0.686 64 G C -0.599 174.314 174.900 0.021 0.000 1.236 64 G CA -0.484 44.645 45.100 0.047 0.000 0.786 64 G HN 0.437 nan 8.290 nan 0.000 0.616 65 T N 1.850 116.412 114.554 0.013 0.000 2.786 65 T HA 0.529 4.880 4.350 0.002 0.000 0.283 65 T C 0.267 174.963 174.700 -0.006 0.000 0.992 65 T CA -0.232 61.867 62.100 -0.003 0.000 0.954 65 T CB 1.585 70.448 68.868 -0.008 0.000 0.934 65 T HN 0.843 nan 8.240 nan 0.000 0.440 66 Q N 3.398 123.186 119.800 -0.019 0.000 2.294 66 Q HA 0.531 4.872 4.340 0.002 0.000 0.257 66 Q C -1.148 174.830 176.000 -0.037 0.000 0.955 66 Q CA -0.626 55.161 55.803 -0.026 0.000 0.936 66 Q CB 0.571 29.284 28.738 -0.041 0.000 1.188 66 Q HN 0.544 nan 8.270 nan 0.000 0.420 67 L N 4.231 125.440 121.223 -0.024 0.000 2.296 67 L HA 0.693 5.035 4.340 0.002 0.000 0.286 67 L C -0.857 176.000 176.870 -0.022 0.000 1.023 67 L CA 0.037 54.863 54.840 -0.024 0.000 0.812 67 L CB 1.833 43.888 42.059 -0.007 0.000 1.223 67 L HN 0.799 nan 8.230 nan 0.000 0.421 68 T N 2.441 116.971 114.554 -0.039 0.000 2.807 68 T HA 0.635 4.986 4.350 0.002 0.000 0.279 68 T C -0.534 174.177 174.700 0.019 0.000 0.993 68 T CA -0.708 61.378 62.100 -0.023 0.000 0.970 68 T CB 1.311 70.109 68.868 -0.116 0.000 0.950 68 T HN 0.390 nan 8.240 nan 0.000 0.441 69 V N 5.704 125.658 119.914 0.066 0.000 2.353 69 V HA 0.247 4.368 4.120 0.002 0.000 0.264 69 V C 0.777 176.957 176.094 0.143 0.000 1.049 69 V CA -0.827 61.521 62.300 0.080 0.000 0.896 69 V CB 0.142 32.007 31.823 0.069 0.000 1.025 69 V HN 0.863 nan 8.190 nan 0.000 0.475 70 L N 5.067 126.380 121.223 0.151 0.000 2.700 70 L HA -0.015 4.326 4.340 0.002 0.000 0.276 70 L C 1.190 178.166 176.870 0.178 0.000 1.200 70 L CA 0.639 55.622 54.840 0.238 0.000 0.951 70 L CB 0.238 42.403 42.059 0.176 0.000 1.226 70 L HN 0.909 nan 8.230 nan 0.000 0.489 71 S N 1.621 117.429 115.700 0.180 0.000 2.780 71 S HA 0.218 4.689 4.470 0.002 0.000 0.248 71 S C -0.080 174.461 174.600 -0.097 0.000 1.036 71 S CA -0.578 57.643 58.200 0.035 0.000 1.061 71 S CB 0.438 63.663 63.200 0.042 0.000 1.037 71 S HN 0.752 nan 8.310 nan 0.000 0.584 72 Q N -0.617 119.079 119.800 -0.174 0.000 2.702 72 Q HA 0.557 4.898 4.340 0.002 0.000 0.289 72 Q C -3.496 172.425 176.000 -0.132 0.000 0.923 72 Q CA -1.927 53.720 55.803 -0.259 0.000 0.787 72 Q CB -0.184 28.258 28.738 -0.493 0.000 1.476 72 Q HN -0.038 nan 8.270 nan 0.000 0.402 73 P HA 0.054 nan 4.420 nan 0.000 0.266 73 P C -0.987 176.421 177.300 0.181 0.000 1.195 73 P CA 0.030 63.165 63.100 0.058 0.000 0.768 73 P CB 0.467 32.186 31.700 0.031 0.000 0.838 74 K N 1.485 122.034 120.400 0.249 0.000 2.295 74 K HA 0.535 4.856 4.320 0.002 0.000 0.270 74 K C -0.231 176.529 176.600 0.266 0.000 1.011 74 K CA -0.121 56.370 56.287 0.340 0.000 0.953 74 K CB 0.547 33.184 32.500 0.228 0.000 0.956 74 K HN 0.486 nan 8.250 nan 0.000 0.477 75 A N 2.101 125.114 122.820 0.322 0.000 2.437 75 A HA 0.300 4.621 4.320 0.002 0.000 0.293 75 A C -0.606 177.082 177.584 0.173 0.000 1.038 75 A CA -0.752 51.414 52.037 0.215 0.000 0.708 75 A CB 1.296 20.399 19.000 0.171 0.000 1.251 75 A HN 0.575 nan 8.150 nan 0.000 0.409 76 T N 5.328 119.951 114.554 0.114 0.000 2.919 76 T HA 0.411 4.762 4.350 0.002 0.000 0.302 76 T C -2.157 172.515 174.700 -0.046 0.000 1.031 76 T CA -0.203 61.907 62.100 0.017 0.000 1.127 76 T CB 0.372 69.279 68.868 0.065 0.000 0.952 76 T HN 0.580 nan 8.240 nan 0.000 0.540 77 P HA 0.100 nan 4.420 nan 0.000 0.268 77 P C -0.435 176.869 177.300 0.006 0.000 1.205 77 P CA -0.300 62.780 63.100 -0.034 0.000 0.771 77 P CB 0.624 32.160 31.700 -0.274 0.000 0.858 78 S N 2.134 117.876 115.700 0.070 0.000 2.513 78 S HA 0.374 4.845 4.470 0.002 0.000 0.276 78 S C -0.428 174.194 174.600 0.037 0.000 1.254 78 S CA -0.532 57.694 58.200 0.044 0.000 1.053 78 S CB 0.007 63.242 63.200 0.058 0.000 0.958 78 S HN 0.226 nan 8.310 nan 0.000 0.491 79 V N 4.760 124.674 119.914 0.000 0.000 2.540 79 V HA 0.570 4.691 4.120 0.002 0.000 0.302 79 V C -0.257 175.815 176.094 -0.037 0.000 1.035 79 V CA -0.641 61.650 62.300 -0.016 0.000 0.873 79 V CB 2.050 33.838 31.823 -0.058 0.000 0.992 79 V HN 0.994 nan 8.190 nan 0.000 0.428 80 T N 5.680 120.216 114.554 -0.029 0.000 2.879 80 T HA 0.580 4.931 4.350 0.002 0.000 0.290 80 T C -1.017 173.580 174.700 -0.171 0.000 0.993 80 T CA -0.338 61.667 62.100 -0.158 0.000 0.975 80 T CB 1.619 70.355 68.868 -0.219 0.000 0.981 80 T HN 0.417 nan 8.240 nan 0.000 0.439 81 L N 4.172 125.250 121.223 -0.242 0.000 2.298 81 L HA 0.662 5.003 4.340 0.002 0.000 0.284 81 L C -1.568 175.200 176.870 -0.169 0.000 1.013 81 L CA -0.674 54.121 54.840 -0.074 0.000 0.824 81 L CB 0.036 42.091 42.059 -0.006 0.000 1.221 81 L HN 0.544 nan 8.230 nan 0.000 0.418 82 F N 7.123 127.124 119.950 0.085 0.000 2.410 82 F HA 0.589 5.117 4.527 0.001 0.000 0.349 82 F C -1.751 174.048 175.800 -0.001 0.000 1.117 82 F CA -1.595 56.431 58.000 0.045 0.000 1.104 82 F CB 0.899 39.915 39.000 0.026 0.000 1.122 82 F HN 0.442 nan 8.300 nan 0.000 0.483 83 P HA 0.309 nan 4.420 nan 0.000 0.279 83 P C -2.782 174.370 177.300 -0.246 0.000 1.276 83 P CA -2.059 60.955 63.100 -0.144 0.000 0.801 83 P CB 0.442 32.159 31.700 0.027 0.000 1.127 84 P HA 0.059 nan 4.420 nan 0.000 0.271 84 P C 0.366 177.549 177.300 -0.196 0.000 1.216 84 P CA 0.241 63.084 63.100 -0.428 0.000 0.771 84 P CB 0.176 31.453 31.700 -0.704 0.000 0.864 85 S N 1.234 116.870 115.700 -0.107 0.000 2.608 85 S HA 0.131 4.602 4.470 0.002 0.000 0.261 85 S C 1.329 175.919 174.600 -0.017 0.000 1.314 85 S CA -0.058 58.122 58.200 -0.034 0.000 0.992 85 S CB 0.392 63.576 63.200 -0.026 0.000 0.935 85 S HN 0.292 nan 8.310 nan 0.000 0.564 86 S N 1.082 116.792 115.700 0.016 0.000 2.368 86 S HA -0.119 4.352 4.470 0.002 0.000 0.224 86 S C 2.004 176.612 174.600 0.014 0.000 1.029 86 S CA 1.418 59.635 58.200 0.029 0.000 0.988 86 S CB -0.589 62.633 63.200 0.038 0.000 0.838 86 S HN 0.905 nan 8.310 nan 0.000 0.462 87 E N 1.378 121.579 120.200 0.001 0.000 2.107 87 E HA -0.152 4.199 4.350 0.002 0.000 0.191 87 E C 1.979 178.569 176.600 -0.016 0.000 0.982 87 E CA 0.987 57.384 56.400 -0.005 0.000 0.809 87 E CB -0.376 29.319 29.700 -0.009 0.000 0.756 87 E HN 0.613 nan 8.360 nan 0.000 0.459 88 E N 1.333 121.514 120.200 -0.031 0.000 2.110 88 E HA -0.166 4.185 4.350 0.002 0.000 0.193 88 E C 2.227 178.804 176.600 -0.037 0.000 0.988 88 E CA 0.777 57.149 56.400 -0.047 0.000 0.804 88 E CB -0.047 29.607 29.700 -0.078 0.000 0.745 88 E HN 0.327 nan 8.360 nan 0.000 0.458 89 L N 0.501 121.709 121.223 -0.025 0.000 2.201 89 L HA -0.153 4.188 4.340 0.002 0.000 0.212 89 L C 2.489 179.370 176.870 0.017 0.000 1.105 89 L CA 0.903 55.746 54.840 0.005 0.000 0.775 89 L CB -0.176 41.910 42.059 0.045 0.000 0.913 89 L HN 0.167 nan 8.230 nan 0.000 0.440 90 Q N -0.389 119.417 119.800 0.011 0.000 2.378 90 Q HA -0.019 4.322 4.340 0.002 0.000 0.205 90 Q C 1.836 177.839 176.000 0.004 0.000 0.954 90 Q CA 0.975 56.785 55.803 0.012 0.000 0.901 90 Q CB 0.031 28.775 28.738 0.010 0.000 0.981 90 Q HN 0.501 nan 8.270 nan 0.000 0.483 91 A N 1.050 123.867 122.820 -0.005 0.000 2.337 91 A HA 0.027 4.349 4.320 0.002 0.000 0.227 91 A C 0.395 177.974 177.584 -0.008 0.000 1.259 91 A CA -0.104 51.927 52.037 -0.009 0.000 0.870 91 A CB -0.450 18.539 19.000 -0.019 0.000 0.927 91 A HN 0.570 nan 8.150 nan 0.000 0.497 92 N N -0.926 117.774 118.700 0.000 0.000 2.754 92 N HA -0.154 4.587 4.740 0.002 0.000 0.248 92 N C -0.768 174.740 175.510 -0.004 0.000 1.093 92 N CA 0.912 53.965 53.050 0.005 0.000 0.699 92 N CB -0.670 37.821 38.487 0.006 0.000 1.016 92 N HN 0.628 nan 8.380 nan 0.000 0.552 93 K N -0.159 120.230 120.400 -0.019 0.000 2.482 93 K HA 0.801 5.122 4.320 0.002 0.000 0.257 93 K C -1.287 175.270 176.600 -0.072 0.000 0.969 93 K CA -0.412 55.852 56.287 -0.039 0.000 0.842 93 K CB 2.179 34.651 32.500 -0.047 0.000 1.359 93 K HN 0.172 nan 8.250 nan 0.000 0.441 94 A N 1.254 124.012 122.820 -0.103 0.000 2.429 94 A HA 0.620 4.941 4.320 0.002 0.000 0.289 94 A C -1.200 176.251 177.584 -0.221 0.000 1.043 94 A CA -0.570 51.346 52.037 -0.201 0.000 0.722 94 A CB 1.502 20.378 19.000 -0.206 0.000 1.243 94 A HN 0.488 nan 8.150 nan 0.000 0.415 95 T N 2.609 117.012 114.554 -0.252 0.000 2.921 95 T HA 0.592 4.943 4.350 0.002 0.000 0.297 95 T C -0.879 173.692 174.700 -0.216 0.000 1.013 95 T CA -0.320 61.663 62.100 -0.194 0.000 0.990 95 T CB 1.049 69.847 68.868 -0.116 0.000 1.023 95 T HN 0.408 nan 8.240 nan 0.000 0.447 96 L N 2.703 123.811 121.223 -0.191 0.000 2.325 96 L HA 0.789 5.131 4.340 0.002 0.000 0.278 96 L C -0.431 176.541 176.870 0.170 0.000 1.023 96 L CA -0.692 54.118 54.840 -0.051 0.000 0.811 96 L CB 1.815 43.851 42.059 -0.038 0.000 1.249 96 L HN 0.404 nan 8.230 nan 0.000 0.431 97 V N 1.049 121.163 119.914 0.334 0.000 2.656 97 V HA 0.395 4.516 4.120 0.002 0.000 0.307 97 V C -0.971 175.441 176.094 0.529 0.000 1.051 97 V CA -0.697 61.851 62.300 0.412 0.000 0.893 97 V CB 2.086 34.017 31.823 0.179 0.000 0.999 97 V HN 0.868 nan 8.190 nan 0.000 0.426 98 c N 6.808 125.697 118.600 0.480 0.000 2.281 98 c HA 0.766 5.337 4.570 0.002 0.000 0.323 98 c C -0.528 173.703 174.090 0.234 0.000 1.270 98 c CA -0.560 55.919 56.329 0.249 0.000 1.559 98 c CB 0.056 42.534 42.510 -0.054 0.000 2.239 98 c HN 0.797 nan 8.230 nan 0.000 0.488 99 L N 7.624 129.003 121.223 0.260 0.000 2.296 99 L HA 0.753 5.094 4.340 0.002 0.000 0.286 99 L C -0.563 176.407 176.870 0.167 0.000 1.023 99 L CA -0.018 54.965 54.840 0.238 0.000 0.812 99 L CB 1.242 43.507 42.059 0.345 0.000 1.223 99 L HN 0.744 nan 8.230 nan 0.000 0.421 100 M N 5.928 125.631 119.600 0.172 0.000 2.259 100 M HA 0.534 5.015 4.480 0.002 0.000 0.304 100 M C -0.962 175.560 176.300 0.370 0.000 1.019 100 M CA -0.528 54.879 55.300 0.179 0.000 0.922 100 M CB 1.841 34.464 32.600 0.039 0.000 1.600 100 M HN 0.698 nan 8.290 nan 0.000 0.433 101 N N 0.048 118.952 118.700 0.341 0.000 2.732 101 N HA 0.428 5.169 4.740 0.002 0.000 0.259 101 N C -1.333 174.304 175.510 0.211 0.000 1.402 101 N CA -0.815 52.398 53.050 0.271 0.000 0.829 101 N CB 1.009 39.575 38.487 0.131 0.000 1.495 101 N HN 0.602 nan 8.380 nan 0.000 0.511 102 D N -0.726 119.684 120.400 0.016 0.000 2.699 102 D HA -0.156 4.485 4.640 0.002 0.000 0.239 102 D C -0.998 175.358 176.300 0.093 0.000 1.136 102 D CA 0.923 54.925 54.000 0.005 0.000 0.668 102 D CB -1.672 39.150 40.800 0.037 0.000 1.060 102 D HN 0.493 nan 8.370 nan 0.000 0.429 103 F N -1.319 118.670 119.950 0.064 0.000 2.556 103 F HA 0.784 5.312 4.527 0.002 0.000 0.327 103 F C -0.625 175.328 175.800 0.255 0.000 1.059 103 F CA -1.490 56.506 58.000 -0.007 0.000 0.953 103 F CB 1.635 40.449 39.000 -0.310 0.000 1.227 103 F HN -0.088 nan 8.300 nan 0.000 0.478 104 Y N 1.553 122.057 120.300 0.341 0.000 2.376 104 Y HA 0.491 5.042 4.550 0.002 0.000 0.321 104 Y C -3.160 172.979 175.900 0.400 0.000 1.189 104 Y CA -2.333 55.976 58.100 0.349 0.000 1.069 104 Y CB 2.239 40.831 38.460 0.221 0.000 1.292 104 Y HN 0.430 nan 8.280 nan 0.000 0.430 105 P HA 0.187 nan 4.420 nan 0.000 0.271 105 P C 0.044 177.324 177.300 -0.032 0.000 1.233 105 P CA 0.276 63.048 63.100 -0.546 0.000 0.789 105 P CB 0.754 32.177 31.700 -0.461 0.000 0.951 106 G N 1.549 110.101 108.800 -0.415 0.000 3.574 106 G HA2 0.309 4.270 3.960 0.002 0.000 0.262 106 G HA3 0.309 4.270 3.960 0.002 0.000 0.262 106 G C -0.303 174.540 174.900 -0.095 0.000 1.231 106 G CA 0.113 44.926 45.100 -0.478 0.000 1.608 106 G HN 0.297 nan 8.290 nan 0.000 0.628 107 I N 0.871 121.473 120.570 0.054 0.000 2.569 107 I HA 0.554 4.725 4.170 0.002 0.000 0.290 107 I C -0.641 175.479 176.117 0.005 0.000 1.088 107 I CA -0.891 60.407 61.300 -0.003 0.000 1.047 107 I CB 1.639 39.593 38.000 -0.078 0.000 1.237 107 I HN 0.122 nan 8.210 nan 0.000 0.421 108 L N 3.094 124.290 121.223 -0.045 0.000 2.869 108 L HA 0.818 5.159 4.340 0.002 0.000 0.265 108 L C -0.417 176.404 176.870 -0.080 0.000 1.011 108 L CA -0.559 54.228 54.840 -0.089 0.000 0.913 108 L CB 1.536 43.465 42.059 -0.216 0.000 1.490 108 L HN 0.616 nan 8.230 nan 0.000 0.410 109 T N -1.419 113.087 114.554 -0.079 0.000 2.887 109 T HA 0.913 5.264 4.350 0.002 0.000 0.288 109 T C -0.634 174.019 174.700 -0.078 0.000 1.021 109 T CA -0.811 61.254 62.100 -0.057 0.000 1.000 109 T CB 1.856 70.700 68.868 -0.040 0.000 1.034 109 T HN 0.666 nan 8.240 nan 0.000 0.467 110 V N 1.978 121.856 119.914 -0.061 0.000 2.628 110 V HA 0.762 4.883 4.120 0.002 0.000 0.306 110 V C -0.101 175.949 176.094 -0.072 0.000 1.045 110 V CA -0.644 61.593 62.300 -0.105 0.000 0.905 110 V CB 2.136 33.904 31.823 -0.090 0.000 0.997 110 V HN 1.191 nan 8.190 nan 0.000 0.436 111 T N 2.658 117.126 114.554 -0.144 0.000 2.971 111 T HA 0.439 4.790 4.350 0.002 0.000 0.304 111 T C -1.272 173.367 174.700 -0.102 0.000 1.038 111 T CA -0.388 61.685 62.100 -0.044 0.000 1.007 111 T CB 1.029 69.885 68.868 -0.019 0.000 1.055 111 T HN 0.547 nan 8.240 nan 0.000 0.451 112 W N 2.417 123.733 121.300 0.027 0.000 2.449 112 W HA 0.649 5.310 4.660 0.002 0.000 0.331 112 W C 0.437 176.997 176.519 0.068 0.000 1.119 112 W CA -0.629 56.751 57.345 0.058 0.000 1.240 112 W CB 1.044 30.541 29.460 0.062 0.000 1.251 112 W HN 0.297 nan 8.180 nan 0.000 0.576 113 K N 1.635 122.236 120.400 0.335 0.000 2.435 113 K HA 0.777 5.098 4.320 0.002 0.000 0.251 113 K C -1.098 175.626 176.600 0.207 0.000 0.954 113 K CA -1.214 55.195 56.287 0.204 0.000 0.820 113 K CB 2.247 34.803 32.500 0.094 0.000 1.292 113 K HN 0.412 nan 8.250 nan 0.000 0.436 114 A N 2.243 125.100 122.820 0.061 0.000 2.664 114 A HA 0.377 4.698 4.320 0.002 0.000 0.338 114 A C -0.276 177.172 177.584 -0.226 0.000 1.280 114 A CA -0.023 51.904 52.037 -0.184 0.000 0.809 114 A CB -0.133 18.808 19.000 -0.099 0.000 1.114 114 A HN 0.883 nan 8.150 nan 0.000 0.479 115 D N 0.590 120.857 120.400 -0.220 0.000 3.110 115 D HA -0.154 4.487 4.640 0.002 0.000 0.214 115 D C 1.076 177.329 176.300 -0.079 0.000 1.112 115 D CA 2.643 56.549 54.000 -0.157 0.000 0.927 115 D CB -1.131 39.563 40.800 -0.176 0.000 1.095 115 D HN 1.834 nan 8.370 nan 0.000 0.429 116 G N -2.314 106.458 108.800 -0.047 0.000 2.436 116 G HA2 -0.202 3.759 3.960 0.002 0.000 0.204 116 G HA3 -0.202 3.759 3.960 0.002 0.000 0.204 116 G C 0.392 175.288 174.900 -0.008 0.000 1.026 116 G CA 0.283 45.369 45.100 -0.023 0.000 0.658 116 G HN 0.678 nan 8.290 nan 0.000 0.499 117 T N 4.355 118.903 114.554 -0.010 0.000 2.780 117 T HA 0.558 4.909 4.350 0.002 0.000 0.294 117 T C -2.281 172.441 174.700 0.036 0.000 0.949 117 T CA -0.713 61.392 62.100 0.008 0.000 1.074 117 T CB 2.011 70.879 68.868 0.001 0.000 0.910 117 T HN 0.131 nan 8.240 nan 0.000 0.501 118 P HA 0.213 nan 4.420 nan 0.000 0.268 118 P C -0.546 176.807 177.300 0.088 0.000 1.208 118 P CA -0.094 63.050 63.100 0.073 0.000 0.777 118 P CB 0.467 32.198 31.700 0.051 0.000 0.875 119 I N 0.679 121.326 120.570 0.129 0.000 2.603 119 I HA 0.388 4.559 4.170 0.002 0.000 0.300 119 I C 0.507 176.679 176.117 0.091 0.000 1.017 119 I CA -0.368 61.001 61.300 0.116 0.000 1.098 119 I CB 2.196 40.290 38.000 0.156 0.000 1.279 119 I HN 0.247 nan 8.210 nan 0.000 0.437 127 T N 2.031 116.647 114.554 0.103 0.000 2.845 127 T HA 0.616 4.967 4.350 0.002 0.000 0.288 127 T C -2.454 172.328 174.700 0.137 0.000 0.980 127 T CA -1.247 60.913 62.100 0.101 0.000 1.071 127 T CB -0.126 68.789 68.868 0.078 0.000 0.941 127 T HN 0.604 nan 8.240 nan 0.000 0.487 128 P HA 0.123 nan 4.420 nan 0.000 0.261 128 P C -0.960 176.489 177.300 0.249 0.000 1.173 128 P CA 0.102 63.353 63.100 0.252 0.000 0.760 128 P CB 0.304 32.149 31.700 0.243 0.000 0.783 129 S N 1.539 117.399 115.700 0.267 0.000 2.632 129 S HA 0.545 5.016 4.470 0.002 0.000 0.289 129 S C -0.783 173.895 174.600 0.130 0.000 1.115 129 S CA -1.115 57.211 58.200 0.209 0.000 0.889 129 S CB 1.828 65.094 63.200 0.110 0.000 1.116 129 S HN 0.304 nan 8.310 nan 0.000 0.486 130 K N 0.967 121.344 120.400 -0.038 0.000 2.227 130 K HA 0.285 4.606 4.320 0.002 0.000 0.280 130 K C -0.121 176.345 176.600 -0.224 0.000 1.041 130 K CA -0.291 55.798 56.287 -0.330 0.000 0.905 130 K CB 0.651 32.948 32.500 -0.338 0.000 1.068 130 K HN 0.660 nan 8.250 nan 0.000 0.470 131 Q N 0.966 120.606 119.800 -0.266 0.000 2.316 131 Q HA 0.116 4.457 4.340 0.002 0.000 0.215 131 Q C 1.016 176.928 176.000 -0.148 0.000 1.020 131 Q CA -0.437 55.267 55.803 -0.164 0.000 0.970 131 Q CB 1.178 29.825 28.738 -0.151 0.000 1.187 131 Q HN 0.663 nan 8.270 nan 0.000 0.546 132 S N 1.373 117.013 115.700 -0.100 0.000 2.359 132 S HA -0.159 4.312 4.470 0.002 0.000 0.224 132 S C 1.187 175.730 174.600 -0.095 0.000 1.035 132 S CA 1.701 59.851 58.200 -0.084 0.000 1.018 132 S CB -0.349 62.815 63.200 -0.059 0.000 0.876 132 S HN 0.699 nan 8.310 nan 0.000 0.448 133 N N 1.789 120.430 118.700 -0.099 0.000 2.471 133 N HA 0.006 4.747 4.740 0.002 0.000 0.205 133 N C -0.077 175.350 175.510 -0.139 0.000 1.251 133 N CA 0.185 53.175 53.050 -0.100 0.000 0.843 133 N CB -1.162 37.276 38.487 -0.081 0.000 1.044 133 N HN 0.260 nan 8.380 nan 0.000 0.461 134 N N -1.204 117.391 118.700 -0.174 0.000 2.765 134 N HA -0.200 4.541 4.740 0.002 0.000 0.248 134 N C -0.738 174.587 175.510 -0.308 0.000 1.063 134 N CA 1.080 53.990 53.050 -0.233 0.000 0.862 134 N CB -0.700 37.681 38.487 -0.176 0.000 1.145 134 N HN 0.610 nan 8.380 nan 0.000 0.581 135 K N -0.480 119.755 120.400 -0.275 0.000 2.177 135 K HA 0.447 4.768 4.320 0.002 0.000 0.238 135 K C -0.222 176.112 176.600 -0.444 0.000 1.015 135 K CA -0.408 55.739 56.287 -0.233 0.000 0.922 135 K CB 0.608 33.034 32.500 -0.123 0.000 1.127 135 K HN -0.056 nan 8.250 nan 0.000 0.469 136 Y N -0.403 119.623 120.300 -0.457 0.000 2.534 136 Y HA 0.575 5.126 4.550 0.002 0.000 0.329 136 Y C 0.075 175.385 175.900 -0.983 0.000 1.154 136 Y CA -0.687 56.992 58.100 -0.701 0.000 1.192 136 Y CB 1.881 39.860 38.460 -0.802 0.000 1.275 136 Y HN 0.593 nan 8.280 nan 0.000 0.491 137 A N 0.573 123.226 122.820 -0.278 0.000 2.566 137 A HA 0.989 5.310 4.320 0.002 0.000 0.292 137 A C -1.508 176.280 177.584 0.340 0.000 1.112 137 A CA -0.206 51.880 52.037 0.081 0.000 0.707 137 A CB 1.491 20.525 19.000 0.057 0.000 1.302 137 A HN 1.119 nan 8.150 nan 0.000 0.409 138 A N -0.101 122.957 122.820 0.397 0.000 2.601 138 A HA 0.920 5.241 4.320 0.002 0.000 0.291 138 A C -0.523 177.188 177.584 0.212 0.000 1.075 138 A CA 0.196 52.408 52.037 0.292 0.000 0.671 138 A CB 0.911 20.099 19.000 0.314 0.000 1.277 138 A HN 2.480 nan 8.150 nan 0.000 0.417 139 S N -0.421 115.387 115.700 0.180 0.000 2.579 139 S HA 0.904 5.375 4.470 0.002 0.000 0.272 139 S C -0.654 174.083 174.600 0.229 0.000 1.141 139 S CA -0.141 58.171 58.200 0.187 0.000 0.843 139 S CB 1.571 64.866 63.200 0.158 0.000 1.122 139 S HN 2.042 nan 8.310 nan 0.000 0.468 140 S N 0.386 116.273 115.700 0.311 0.000 2.556 140 S HA 0.838 5.309 4.470 0.002 0.000 0.271 140 S C -1.930 173.035 174.600 0.608 0.000 1.135 140 S CA -0.723 57.735 58.200 0.430 0.000 0.858 140 S CB 1.170 64.641 63.200 0.452 0.000 1.114 140 S HN 1.360 nan 8.310 nan 0.000 0.468 141 Y N 1.270 121.719 120.300 0.248 0.000 2.615 141 Y HA 0.884 5.435 4.550 0.002 0.000 0.341 141 Y C -1.767 173.867 175.900 -0.442 0.000 1.089 141 Y CA -1.480 56.629 58.100 0.015 0.000 1.049 141 Y CB 0.953 39.392 38.460 -0.035 0.000 1.296 141 Y HN 0.565 nan 8.280 nan 0.000 0.470 142 L N 2.040 122.874 121.223 -0.649 0.000 2.406 142 L HA 0.659 5.000 4.340 0.002 0.000 0.272 142 L C -1.064 175.565 176.870 -0.401 0.000 0.980 142 L CA -0.313 54.008 54.840 -0.866 0.000 0.831 142 L CB 2.103 43.355 42.059 -1.346 0.000 1.253 142 L HN 0.771 nan 8.230 nan 0.000 0.406 143 S N 5.758 121.283 115.700 -0.292 0.000 2.452 143 S HA 0.760 5.231 4.470 0.002 0.000 0.284 143 S C -0.439 174.063 174.600 -0.163 0.000 1.171 143 S CA -0.348 57.770 58.200 -0.138 0.000 1.064 143 S CB 0.306 63.481 63.200 -0.042 0.000 0.967 143 S HN 0.521 nan 8.310 nan 0.000 0.484 144 L N 2.093 123.228 121.223 -0.147 0.000 2.327 144 L HA 0.588 4.929 4.340 0.002 0.000 0.258 144 L C 0.482 177.328 176.870 -0.040 0.000 1.024 144 L CA -1.052 53.729 54.840 -0.098 0.000 0.825 144 L CB 2.319 44.292 42.059 -0.143 0.000 1.386 144 L HN 0.582 nan 8.230 nan 0.000 0.417 145 T N -3.106 111.456 114.554 0.013 0.000 2.899 145 T HA 0.299 4.650 4.350 0.002 0.000 0.284 145 T C -2.156 172.597 174.700 0.088 0.000 1.004 145 T CA -1.691 60.430 62.100 0.035 0.000 1.043 145 T CB 1.544 70.438 68.868 0.044 0.000 1.013 145 T HN 0.293 nan 8.240 nan 0.000 0.518 146 P HA -0.054 nan 4.420 nan 0.000 0.218 146 P C 1.176 178.593 177.300 0.194 0.000 1.148 146 P CA 0.905 64.105 63.100 0.167 0.000 0.822 146 P CB 0.096 31.863 31.700 0.113 0.000 0.784 147 E N -0.428 119.847 120.200 0.125 0.000 2.051 147 E HA -0.189 4.162 4.350 0.002 0.000 0.192 147 E C 2.133 178.808 176.600 0.126 0.000 0.991 147 E CA 1.268 57.728 56.400 0.101 0.000 0.799 147 E CB -0.861 28.880 29.700 0.068 0.000 0.748 147 E HN 0.378 nan 8.360 nan 0.000 0.449 148 Q N -0.416 119.476 119.800 0.153 0.000 2.084 148 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 148 Q C 2.014 178.214 176.000 0.333 0.000 0.978 148 Q CA 1.271 57.198 55.803 0.206 0.000 0.844 148 Q CB -0.399 28.453 28.738 0.191 0.000 0.898 148 Q HN 0.501 nan 8.270 nan 0.000 0.426 149 W N 1.898 123.262 121.300 0.105 0.000 2.333 149 W HA -0.213 4.447 4.660 0.001 0.000 0.316 149 W C 1.521 178.153 176.519 0.188 0.000 1.215 149 W CA 1.268 58.690 57.345 0.128 0.000 1.278 149 W CB -0.069 29.392 29.460 0.002 0.000 1.154 149 W HN 0.044 nan 8.180 nan 0.000 0.486 150 R N 0.356 120.798 120.500 -0.098 0.000 2.235 150 R HA -0.096 4.245 4.340 0.002 0.000 0.213 150 R C 2.311 178.522 176.300 -0.148 0.000 1.059 150 R CA 1.463 57.409 56.100 -0.256 0.000 0.997 150 R CB -0.336 29.917 30.300 -0.079 0.000 0.884 150 R HN 0.158 nan 8.270 nan 0.000 0.462 151 S N -0.300 115.375 115.700 -0.043 0.000 2.575 151 S HA 0.163 4.634 4.470 0.002 0.000 0.215 151 S C 0.630 175.198 174.600 -0.053 0.000 0.966 151 S CA -0.373 57.807 58.200 -0.032 0.000 0.911 151 S CB 0.383 63.590 63.200 0.011 0.000 0.780 151 S HN -0.028 nan 8.310 nan 0.000 0.514 152 R N 1.198 121.653 120.500 -0.075 0.000 2.664 152 R HA 0.457 4.798 4.340 0.002 0.000 0.286 152 R C 0.757 176.938 176.300 -0.199 0.000 0.967 152 R CA -0.600 55.406 56.100 -0.156 0.000 0.933 152 R CB 0.836 30.958 30.300 -0.297 0.000 1.146 152 R HN 0.253 nan 8.270 nan 0.000 0.468 153 R N 0.339 120.732 120.500 -0.179 0.000 2.152 153 R HA -0.069 4.272 4.340 0.002 0.000 0.232 153 R C 0.368 176.576 176.300 -0.152 0.000 1.117 153 R CA 1.306 57.318 56.100 -0.148 0.000 0.981 153 R CB 0.025 30.261 30.300 -0.107 0.000 0.870 153 R HN 0.769 nan 8.270 nan 0.000 0.451 154 S N -2.510 113.069 115.700 -0.202 0.000 2.686 154 S HA 0.342 4.813 4.470 0.002 0.000 0.273 154 S C -1.620 172.861 174.600 -0.198 0.000 1.060 154 S CA -1.165 56.975 58.200 -0.100 0.000 0.845 154 S CB 0.742 63.927 63.200 -0.025 0.000 1.086 154 S HN 0.090 nan 8.310 nan 0.000 0.461 155 Y N 0.079 120.486 120.300 0.179 0.000 2.545 155 Y HA 0.807 5.358 4.550 0.002 0.000 0.348 155 Y C 0.228 176.263 175.900 0.225 0.000 1.002 155 Y CA -0.423 57.830 58.100 0.256 0.000 1.039 155 Y CB 2.825 41.524 38.460 0.399 0.000 1.271 155 Y HN 0.925 nan 8.280 nan 0.000 0.467 156 S N 0.485 116.397 115.700 0.353 0.000 2.564 156 S HA 0.491 4.962 4.470 0.002 0.000 0.274 156 S C -1.743 172.839 174.600 -0.030 0.000 1.124 156 S CA -0.729 57.557 58.200 0.144 0.000 0.869 156 S CB 1.873 65.108 63.200 0.057 0.000 1.105 156 S HN 0.734 nan 8.310 nan 0.000 0.472 157 c N 2.713 121.158 118.600 -0.259 0.000 2.301 157 c HA 0.598 5.170 4.570 0.002 0.000 0.323 157 c C -0.348 173.538 174.090 -0.340 0.000 1.265 157 c CA -0.257 55.704 56.329 -0.613 0.000 1.503 157 c CB -0.147 41.913 42.510 -0.750 0.000 2.195 157 c HN 0.921 nan 8.230 nan 0.000 0.477 158 Q N 4.781 124.401 119.800 -0.299 0.000 2.347 158 Q HA 0.617 4.958 4.340 0.002 0.000 0.262 158 Q C -1.362 174.531 176.000 -0.179 0.000 0.980 158 Q CA -0.317 55.379 55.803 -0.177 0.000 0.867 158 Q CB 1.418 30.090 28.738 -0.111 0.000 1.242 158 Q HN 0.724 nan 8.270 nan 0.000 0.453 159 V N 5.771 125.594 119.914 -0.151 0.000 2.384 159 V HA 0.434 4.555 4.120 0.002 0.000 0.287 159 V C -0.169 175.866 176.094 -0.097 0.000 1.020 159 V CA -0.458 61.755 62.300 -0.145 0.000 0.850 159 V CB 1.529 33.249 31.823 -0.172 0.000 0.987 159 V HN 0.869 nan 8.190 nan 0.000 0.436 160 M N 5.488 125.039 119.600 -0.082 0.000 2.167 160 M HA 0.513 4.994 4.480 0.002 0.000 0.333 160 M C -0.765 175.523 176.300 -0.019 0.000 1.030 160 M CA -0.288 54.984 55.300 -0.047 0.000 0.963 160 M CB 1.303 33.873 32.600 -0.050 0.000 1.589 160 M HN 0.739 nan 8.290 nan 0.000 0.431 161 H N 3.837 122.838 119.070 -0.115 0.000 2.877 161 H HA 0.168 4.725 4.556 0.002 0.000 0.347 161 H C -0.584 174.703 175.328 -0.068 0.000 1.042 161 H CA -0.041 55.936 56.048 -0.119 0.000 1.276 161 H CB 1.441 31.107 29.762 -0.159 0.000 1.681 161 H HN 0.773 nan 8.280 nan 0.000 0.521 162 E N 3.401 123.287 120.200 -0.524 0.000 2.403 162 E HA -0.228 4.123 4.350 0.002 0.000 0.241 162 E C 1.032 177.539 176.600 -0.154 0.000 1.201 162 E CA 1.388 57.571 56.400 -0.362 0.000 0.721 162 E CB -1.691 27.766 29.700 -0.405 0.000 1.245 162 E HN 1.121 nan 8.360 nan 0.000 0.392 163 G N -1.619 107.114 108.800 -0.111 0.000 2.225 163 G HA2 -0.334 3.627 3.960 0.002 0.000 0.254 163 G HA3 -0.334 3.627 3.960 0.002 0.000 0.254 163 G C 0.456 175.335 174.900 -0.034 0.000 0.988 163 G CA 0.498 45.562 45.100 -0.061 0.000 0.625 163 G HN 0.427 nan 8.290 nan 0.000 0.527 164 S N -0.169 115.521 115.700 -0.018 0.000 2.690 164 S HA 0.787 5.259 4.470 0.002 0.000 0.291 164 S C -0.035 174.566 174.600 0.001 0.000 1.138 164 S CA 0.106 58.308 58.200 0.004 0.000 1.013 164 S CB 1.929 65.149 63.200 0.033 0.000 1.053 164 S HN 0.426 nan 8.310 nan 0.000 0.539 165 T N 1.511 116.061 114.554 -0.007 0.000 2.881 165 T HA 0.559 4.910 4.350 0.002 0.000 0.290 165 T C -1.206 173.478 174.700 -0.027 0.000 1.000 165 T CA -0.414 61.672 62.100 -0.023 0.000 0.978 165 T CB 1.324 70.174 68.868 -0.029 0.000 0.997 165 T HN 0.313 nan 8.240 nan 0.000 0.443 166 V N 3.073 122.961 119.914 -0.043 0.000 2.531 166 V HA 0.580 4.701 4.120 0.002 0.000 0.301 166 V C -0.308 175.745 176.094 -0.069 0.000 1.034 166 V CA -0.724 61.547 62.300 -0.048 0.000 0.865 166 V CB 1.792 33.585 31.823 -0.051 0.000 0.995 166 V HN 0.896 nan 8.190 nan 0.000 0.424 167 E N 4.192 124.356 120.200 -0.060 0.000 2.256 167 E HA 0.567 4.918 4.350 0.002 0.000 0.268 167 E C -1.315 175.249 176.600 -0.059 0.000 0.877 167 E CA -0.869 55.488 56.400 -0.071 0.000 0.757 167 E CB 1.557 31.223 29.700 -0.056 0.000 1.183 167 E HN 0.409 nan 8.360 nan 0.000 0.418 168 K N 2.226 122.583 120.400 -0.072 0.000 2.259 168 K HA 0.523 4.844 4.320 0.002 0.000 0.252 168 K C -0.992 175.599 176.600 -0.015 0.000 0.936 168 K CA -0.715 55.543 56.287 -0.047 0.000 0.810 168 K CB 2.152 34.614 32.500 -0.065 0.000 1.143 168 K HN 0.550 nan 8.250 nan 0.000 0.427 169 T N 0.544 115.109 114.554 0.018 0.000 2.907 169 T HA 0.638 4.989 4.350 0.002 0.000 0.292 169 T C -0.690 174.069 174.700 0.099 0.000 1.043 169 T CA -0.770 61.371 62.100 0.069 0.000 1.003 169 T CB 1.733 70.629 68.868 0.047 0.000 1.084 169 T HN 0.397 nan 8.240 nan 0.000 0.483 170 V N -1.041 118.981 119.914 0.180 0.000 2.971 170 V HA 1.037 5.158 4.120 0.002 0.000 0.309 170 V C -0.750 175.483 176.094 0.232 0.000 1.130 170 V CA -1.286 61.147 62.300 0.221 0.000 0.964 170 V CB 1.412 33.425 31.823 0.317 0.000 1.029 170 V HN 1.156 nan 8.190 nan 0.000 0.427 171 A N 3.146 126.054 122.820 0.146 0.000 2.354 171 A HA 1.005 5.326 4.320 0.002 0.000 0.321 171 A C -2.677 174.830 177.584 -0.127 0.000 1.125 171 A CA -2.087 49.940 52.037 -0.016 0.000 0.799 171 A CB 1.401 20.383 19.000 -0.030 0.000 1.293 171 A HN 0.811 nan 8.150 nan 0.000 0.452 172 P HA 0.305 nan 4.420 nan 0.000 0.238 172 P C -0.080 177.122 177.300 -0.163 0.000 1.729 172 P CA 0.414 63.096 63.100 -0.696 0.000 1.055 172 P CB -0.141 30.989 31.700 -0.950 0.000 1.980 173 A N 0.000 122.847 122.820 0.045 0.000 2.254 173 A HA 0.000 4.321 4.320 0.002 0.000 0.244 173 A CA 0.000 52.078 52.037 0.068 0.000 0.836 173 A CB 0.000 19.043 19.000 0.072 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486