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 2pdt_1_A DATA FIRST_RESID 38 DATA SEQUENCE TLYAPGGYDI MGYLIQIMNR PNPQVELGPV DTSCALILCD LKQKDTPIVY DATA SEQUENCE ASEAFLYMTG YSNAEVLGRN CRFLQSPDGM VKPKSTRKYV DSNTINTMRK DATA SEQUENCE AIDRNAEVQV EVVNFKKNGQ RFVNFLTMIP VRDETGEYRY SMGFQCE 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.382 174.700 -0.531 0.000 1.109 38 T CA 0.000 61.916 62.100 -0.306 0.000 1.349 38 T CB 0.000 68.678 68.868 -0.317 0.000 0.612 39 L N 3.242 124.226 121.223 -0.399 0.000 2.325 39 L HA 0.714 5.054 4.340 -0.000 0.000 0.279 39 L C -1.091 175.563 176.870 -0.360 0.000 1.054 39 L CA -0.659 54.007 54.840 -0.290 0.000 0.804 39 L CB 0.779 42.783 42.059 -0.091 0.000 1.200 39 L HN 0.765 nan 8.230 nan 0.000 0.436 40 Y N 2.089 122.472 120.300 0.138 0.000 2.352 40 Y HA 0.619 5.169 4.550 -0.000 0.000 0.339 40 Y C 0.600 176.547 175.900 0.080 0.000 0.992 40 Y CA -1.290 56.933 58.100 0.205 0.000 1.100 40 Y CB 1.310 39.882 38.460 0.185 0.000 1.192 40 Y HN 0.693 nan 8.280 nan 0.000 0.458 41 A N 6.504 129.388 122.820 0.106 0.000 2.563 41 A HA 0.129 4.449 4.320 -0.000 0.000 0.256 41 A C -2.154 175.340 177.584 -0.150 0.000 1.056 41 A CA -0.951 50.966 52.037 -0.200 0.000 0.775 41 A CB -0.866 17.672 19.000 -0.770 0.000 0.973 41 A HN 0.463 nan 8.150 nan 0.000 0.516 42 P HA 0.201 nan 4.420 nan 0.000 0.267 42 P C 0.904 178.155 177.300 -0.080 0.000 1.205 42 P CA 1.307 64.386 63.100 -0.034 0.000 0.765 42 P CB 0.809 32.502 31.700 -0.012 0.000 0.828 43 G N 1.661 110.424 108.800 -0.062 0.000 2.176 43 G HA2 0.035 3.995 3.960 -0.000 0.000 0.253 43 G HA3 0.035 3.995 3.960 -0.000 0.000 0.253 43 G C 0.505 175.339 174.900 -0.111 0.000 0.979 43 G CA 0.245 45.301 45.100 -0.073 0.000 0.641 43 G HN 1.078 nan 8.290 nan 0.000 0.530 44 G N -1.743 106.957 108.800 -0.167 0.000 2.796 44 G HA2 0.178 4.138 3.960 -0.000 0.000 0.571 44 G HA3 0.178 4.138 3.960 -0.000 0.000 0.571 44 G C -0.405 174.255 174.900 -0.399 0.000 1.370 44 G CA -0.064 44.922 45.100 -0.190 0.000 0.856 44 G HN 1.313 nan 8.290 nan 0.000 0.538 45 Y N -0.439 119.789 120.300 -0.121 0.000 2.457 45 Y HA 0.526 5.076 4.550 -0.000 0.000 0.333 45 Y C 0.667 176.362 175.900 -0.342 0.000 1.119 45 Y CA -0.406 57.573 58.100 -0.201 0.000 1.143 45 Y CB 1.776 40.101 38.460 -0.226 0.000 1.230 45 Y HN 0.520 nan 8.280 nan 0.000 0.469 46 D N 2.418 122.613 120.400 -0.342 0.000 2.688 46 D HA 0.082 4.722 4.640 -0.000 0.000 0.228 46 D C 1.015 176.859 176.300 -0.760 0.000 1.116 46 D CA 0.324 53.983 54.000 -0.568 0.000 1.023 46 D CB -0.134 40.272 40.800 -0.656 0.000 1.100 46 D HN 0.401 nan 8.370 nan 0.000 0.487 47 I N 1.121 121.426 120.570 -0.442 0.000 2.208 47 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 47 I C 2.182 178.186 176.117 -0.188 0.000 1.097 47 I CA 1.093 62.205 61.300 -0.314 0.000 1.363 47 I CB -0.602 37.133 38.000 -0.442 0.000 1.051 47 I HN 0.443 nan 8.210 nan 0.000 0.413 48 M N 0.111 119.601 119.600 -0.183 0.000 2.132 48 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 48 M C 2.348 178.594 176.300 -0.090 0.000 1.065 48 M CA 1.844 57.089 55.300 -0.091 0.000 1.122 48 M CB -0.881 31.673 32.600 -0.075 0.000 1.365 48 M HN 0.303 nan 8.290 nan 0.000 0.411 49 G N -0.478 108.203 108.800 -0.198 0.000 2.442 49 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 49 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 49 G C 1.043 175.928 174.900 -0.024 0.000 1.141 49 G CA 0.795 45.798 45.100 -0.161 0.000 0.763 49 G HN 0.355 nan 8.290 nan 0.000 0.554 50 Y N 0.307 120.614 120.300 0.012 0.000 2.337 50 Y HA 0.224 4.774 4.550 0.000 0.000 0.293 50 Y C 2.675 178.621 175.900 0.077 0.000 1.123 50 Y CA -0.302 57.823 58.100 0.041 0.000 1.201 50 Y CB -0.656 37.812 38.460 0.014 0.000 1.011 50 Y HN 0.081 nan 8.280 nan 0.000 0.545 51 L N -0.681 120.664 121.223 0.202 0.000 2.046 51 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 51 L C 2.180 179.137 176.870 0.146 0.000 1.077 51 L CA 1.379 56.337 54.840 0.197 0.000 0.747 51 L CB -0.577 41.573 42.059 0.152 0.000 0.896 51 L HN 0.177 nan 8.230 nan 0.000 0.432 52 I N -0.576 120.056 120.570 0.103 0.000 2.179 52 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 52 I C 2.735 178.908 176.117 0.094 0.000 1.088 52 I CA 1.353 62.700 61.300 0.077 0.000 1.357 52 I CB -0.341 37.687 38.000 0.048 0.000 1.051 52 I HN 0.369 nan 8.210 nan 0.000 0.409 53 Q N 1.272 121.148 119.800 0.127 0.000 2.135 53 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 53 Q C 2.303 178.378 176.000 0.126 0.000 0.981 53 Q CA 1.872 57.755 55.803 0.133 0.000 0.856 53 Q CB -0.077 28.774 28.738 0.188 0.000 0.902 53 Q HN 0.543 nan 8.270 nan 0.000 0.425 54 I N 0.048 120.709 120.570 0.151 0.000 2.202 54 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 54 I C 2.426 178.592 176.117 0.081 0.000 1.091 54 I CA 1.085 62.467 61.300 0.137 0.000 1.368 54 I CB -0.169 37.950 38.000 0.198 0.000 1.058 54 I HN 0.305 nan 8.210 nan 0.000 0.410 55 M N 0.172 119.813 119.600 0.069 0.000 2.358 55 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 55 M C 1.203 177.524 176.300 0.034 0.000 1.064 55 M CA 1.283 56.603 55.300 0.034 0.000 1.093 55 M CB -0.299 32.320 32.600 0.031 0.000 1.401 55 M HN 0.255 nan 8.290 nan 0.000 0.440 56 N N 0.817 119.546 118.700 0.048 0.000 2.280 56 N HA 0.039 4.779 4.740 -0.000 0.000 0.192 56 N C -0.084 175.453 175.510 0.044 0.000 1.109 56 N CA 0.046 53.120 53.050 0.041 0.000 0.855 56 N CB 0.124 38.637 38.487 0.043 0.000 0.974 56 N HN 0.478 nan 8.380 nan 0.000 0.482 57 R N 2.130 122.662 120.500 0.053 0.000 2.522 57 R HA 0.101 4.441 4.340 -0.000 0.000 0.284 57 R C -1.765 174.560 176.300 0.042 0.000 1.032 57 R CA -0.615 55.519 56.100 0.057 0.000 1.049 57 R CB 0.190 30.534 30.300 0.074 0.000 0.956 57 R HN -0.069 nan 8.270 nan 0.000 0.422 58 P HA -0.068 nan 4.420 nan 0.000 0.235 58 P C -0.546 176.772 177.300 0.031 0.000 1.177 58 P CA 0.622 63.740 63.100 0.031 0.000 0.785 58 P CB 0.168 31.884 31.700 0.028 0.000 0.885 59 N N 0.637 119.361 118.700 0.040 0.000 2.671 59 N HA 0.147 4.887 4.740 -0.000 0.000 0.303 59 N C -2.317 173.212 175.510 0.032 0.000 1.351 59 N CA -1.604 51.469 53.050 0.038 0.000 0.991 59 N CB -0.343 38.173 38.487 0.049 0.000 1.307 59 N HN 0.218 nan 8.380 nan 0.000 0.512 60 P HA 0.080 nan 4.420 nan 0.000 0.264 60 P C 0.164 177.472 177.300 0.013 0.000 1.229 60 P CA 0.200 63.312 63.100 0.019 0.000 0.780 60 P CB 1.216 32.924 31.700 0.013 0.000 0.808 61 Q N 1.493 121.300 119.800 0.011 0.000 2.391 61 Q HA 0.154 4.494 4.340 -0.000 0.000 0.211 61 Q C 0.611 176.614 176.000 0.005 0.000 0.908 61 Q CA 0.531 56.338 55.803 0.006 0.000 0.920 61 Q CB 0.602 29.340 28.738 0.001 0.000 1.056 61 Q HN 0.317 nan 8.270 nan 0.000 0.523 62 V N 1.166 121.083 119.914 0.005 0.000 2.914 62 V HA 0.245 4.365 4.120 -0.000 0.000 0.314 62 V C -0.115 175.985 176.094 0.010 0.000 1.084 62 V CA -0.912 61.394 62.300 0.010 0.000 0.963 62 V CB 2.653 34.478 31.823 0.003 0.000 1.025 62 V HN -0.038 nan 8.190 nan 0.000 0.432 63 E N 2.185 122.401 120.200 0.027 0.000 1.941 63 E HA 0.174 4.524 4.350 -0.000 0.000 0.275 63 E C 0.014 176.623 176.600 0.015 0.000 1.113 63 E CA -0.121 56.291 56.400 0.019 0.000 0.878 63 E CB 1.241 30.959 29.700 0.030 0.000 1.070 63 E HN 0.607 nan 8.360 nan 0.000 0.399 64 L N 3.914 125.114 121.223 -0.038 0.000 2.316 64 L HA 0.278 4.618 4.340 -0.000 0.000 0.207 64 L C 0.914 177.720 176.870 -0.105 0.000 1.070 64 L CA 1.656 56.433 54.840 -0.106 0.000 0.820 64 L CB -0.329 41.586 42.059 -0.240 0.000 0.992 64 L HN 0.668 nan 8.230 nan 0.000 0.466 65 G N -0.072 108.682 108.800 -0.076 0.000 2.760 65 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.246 65 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.246 65 G C -2.425 172.434 174.900 -0.069 0.000 1.359 65 G CA -0.318 44.748 45.100 -0.057 0.000 0.861 65 G HN 0.387 nan 8.290 nan 0.000 0.541 66 P HA 0.536 nan 4.420 nan 0.000 0.276 66 P C -0.511 176.774 177.300 -0.024 0.000 1.230 66 P CA -0.075 63.011 63.100 -0.024 0.000 0.776 66 P CB 1.753 33.450 31.700 -0.006 0.000 0.888 67 V N 2.568 122.478 119.914 -0.006 0.000 3.049 67 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 67 V C -1.317 174.841 176.094 0.106 0.000 1.148 67 V CA -0.503 61.824 62.300 0.044 0.000 0.990 67 V CB 2.565 34.382 31.823 -0.011 0.000 1.039 67 V HN 0.851 nan 8.190 nan 0.000 0.430 68 D N 0.813 121.297 120.400 0.140 0.000 2.744 68 D HA 0.322 4.962 4.640 -0.000 0.000 0.304 68 D C 0.570 176.961 176.300 0.152 0.000 1.179 68 D CA 0.402 54.478 54.000 0.127 0.000 1.024 68 D CB 1.271 42.121 40.800 0.083 0.000 1.453 68 D HN 0.583 nan 8.370 nan 0.000 0.529 69 T N -3.036 111.588 114.554 0.116 0.000 3.163 69 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 69 T C 1.287 176.062 174.700 0.126 0.000 1.156 69 T CA 0.890 63.064 62.100 0.124 0.000 1.072 69 T CB -0.693 68.231 68.868 0.094 0.000 0.937 69 T HN 0.428 nan 8.240 nan 0.000 0.528 70 S N -0.871 114.896 115.700 0.111 0.000 2.575 70 S HA 0.241 4.711 4.470 -0.000 0.000 0.215 70 S C 0.927 175.598 174.600 0.118 0.000 0.966 70 S CA -0.703 57.556 58.200 0.097 0.000 0.911 70 S CB -0.832 62.410 63.200 0.070 0.000 0.780 70 S HN 0.564 nan 8.310 nan 0.000 0.514 71 C N 2.098 121.489 119.300 0.152 0.000 2.470 71 C HA 0.812 5.272 4.460 -0.000 0.000 0.350 71 C C 1.110 176.218 174.990 0.196 0.000 1.341 71 C CA -0.668 58.461 59.018 0.184 0.000 2.440 71 C CB 0.399 28.289 27.740 0.250 0.000 2.295 71 C HN 0.667 nan 8.230 nan 0.000 0.645 72 A N 1.706 124.657 122.820 0.218 0.000 2.310 72 A HA 0.624 4.944 4.320 -0.000 0.000 0.300 72 A C -0.557 177.159 177.584 0.219 0.000 1.269 72 A CA -0.069 52.120 52.037 0.253 0.000 0.909 72 A CB -0.384 18.774 19.000 0.263 0.000 1.144 72 A HN 0.896 nan 8.150 nan 0.000 0.540 73 L N 1.487 122.783 121.223 0.122 0.000 2.469 73 L HA 0.953 5.293 4.340 -0.000 0.000 0.256 73 L C -0.708 176.034 176.870 -0.213 0.000 1.006 73 L CA -0.857 53.923 54.840 -0.100 0.000 0.832 73 L CB 1.546 43.485 42.059 -0.199 0.000 1.421 73 L HN 0.718 nan 8.230 nan 0.000 0.410 74 I N -0.724 119.648 120.570 -0.331 0.000 2.994 74 I HA 0.780 4.950 4.170 -0.000 0.000 0.306 74 I C -1.875 174.112 176.117 -0.215 0.000 1.195 74 I CA -1.100 59.994 61.300 -0.343 0.000 1.001 74 I CB 2.412 40.034 38.000 -0.629 0.000 1.244 74 I HN 0.718 nan 8.210 nan 0.000 0.437 75 L N 4.291 125.440 121.223 -0.123 0.000 2.356 75 L HA 0.689 5.029 4.340 -0.000 0.000 0.277 75 L C -1.046 175.734 176.870 -0.151 0.000 0.996 75 L CA 0.128 54.871 54.840 -0.161 0.000 0.822 75 L CB 1.382 43.296 42.059 -0.241 0.000 1.256 75 L HN 0.862 nan 8.230 nan 0.000 0.413 76 C N 2.516 121.769 119.300 -0.078 0.000 2.435 76 C HA 0.477 4.937 4.460 -0.000 0.000 0.333 76 C C -0.332 174.727 174.990 0.116 0.000 1.202 76 C CA -0.883 58.129 59.018 -0.010 0.000 1.830 76 C CB 1.512 29.235 27.740 -0.028 0.000 2.326 76 C HN 0.699 nan 8.230 nan 0.000 0.507 77 D N 1.641 122.115 120.400 0.124 0.000 2.347 77 D HA 0.231 4.871 4.640 -0.000 0.000 0.235 77 D C 0.816 177.115 176.300 -0.002 0.000 1.149 77 D CA -0.014 54.069 54.000 0.138 0.000 0.850 77 D CB 0.855 41.744 40.800 0.148 0.000 1.061 77 D HN 0.497 nan 8.370 nan 0.000 0.487 78 L N 3.052 124.230 121.223 -0.074 0.000 2.275 78 L HA -0.102 4.237 4.340 -0.000 0.000 0.215 78 L C 1.751 178.575 176.870 -0.077 0.000 1.119 78 L CA 0.829 55.624 54.840 -0.075 0.000 0.790 78 L CB -0.018 41.987 42.059 -0.090 0.000 0.919 78 L HN 0.102 nan 8.230 nan 0.000 0.443 79 K N -0.422 119.916 120.400 -0.104 0.000 2.404 79 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 79 K C 0.170 176.743 176.600 -0.045 0.000 1.023 79 K CA 0.232 56.472 56.287 -0.077 0.000 1.094 79 K CB 0.216 32.655 32.500 -0.101 0.000 0.841 79 K HN 0.257 nan 8.250 nan 0.000 0.523 80 Q N 0.134 119.915 119.800 -0.032 0.000 2.297 80 Q HA 0.244 4.584 4.340 -0.000 0.000 0.268 80 Q C -0.788 175.201 176.000 -0.018 0.000 1.045 80 Q CA -0.891 54.899 55.803 -0.022 0.000 0.861 80 Q CB 1.771 30.498 28.738 -0.017 0.000 1.344 80 Q HN -0.099 nan 8.270 nan 0.000 0.452 81 K N 1.394 121.784 120.400 -0.018 0.000 2.491 81 K HA -0.162 4.158 4.320 -0.000 0.000 0.279 81 K C -0.409 176.189 176.600 -0.005 0.000 1.026 81 K CA 0.701 56.981 56.287 -0.012 0.000 1.070 81 K CB 0.128 32.622 32.500 -0.011 0.000 0.887 81 K HN 0.622 nan 8.250 nan 0.000 0.481 82 D N 3.008 123.406 120.400 -0.003 0.000 2.837 82 D HA -0.173 4.467 4.640 -0.000 0.000 0.230 82 D C -1.012 175.292 176.300 0.006 0.000 1.152 82 D CA 1.651 55.654 54.000 0.004 0.000 0.736 82 D CB -1.489 39.319 40.800 0.013 0.000 1.084 82 D HN 0.856 nan 8.370 nan 0.000 0.429 83 T N -1.233 113.320 114.554 -0.002 0.000 3.433 83 T HA -0.195 4.155 4.350 -0.000 0.000 0.412 83 T C -2.131 172.577 174.700 0.013 0.000 0.768 83 T CA 0.701 62.800 62.100 -0.001 0.000 2.077 83 T CB -0.961 67.899 68.868 -0.013 0.000 1.700 83 T HN 0.417 nan 8.240 nan 0.000 0.666 84 P HA 0.343 nan 4.420 nan 0.000 0.272 84 P C 0.415 177.746 177.300 0.052 0.000 1.223 84 P CA -0.593 62.535 63.100 0.047 0.000 0.784 84 P CB 0.755 32.481 31.700 0.043 0.000 0.923 85 I N 2.062 122.671 120.570 0.066 0.000 2.452 85 I HA -0.019 4.151 4.170 -0.000 0.000 0.287 85 I C 1.628 177.816 176.117 0.117 0.000 1.079 85 I CA -0.069 61.247 61.300 0.027 0.000 1.387 85 I CB 0.927 38.924 38.000 -0.004 0.000 1.404 85 I HN 0.191 nan 8.210 nan 0.000 0.522 86 V N 4.150 124.095 119.914 0.051 0.000 3.528 86 V HA 0.283 4.403 4.120 -0.000 0.000 0.294 86 V C -0.284 175.844 176.094 0.057 0.000 1.404 86 V CA -0.098 62.304 62.300 0.171 0.000 1.065 86 V CB -0.580 31.227 31.823 -0.027 0.000 0.904 86 V HN 0.708 nan 8.190 nan 0.000 0.435 87 Y N 0.070 120.258 120.300 -0.187 0.000 2.409 87 Y HA 0.710 5.260 4.550 -0.000 0.000 0.321 87 Y C -1.027 174.759 175.900 -0.191 0.000 1.209 87 Y CA -0.371 57.629 58.100 -0.166 0.000 1.086 87 Y CB 1.200 39.538 38.460 -0.203 0.000 1.320 87 Y HN 0.216 nan 8.280 nan 0.000 0.440 88 A N 3.998 126.226 122.820 -0.988 0.000 2.359 88 A HA 0.681 5.001 4.320 -0.000 0.000 0.303 88 A C -0.684 176.408 177.584 -0.820 0.000 1.066 88 A CA -0.221 51.384 52.037 -0.720 0.000 0.730 88 A CB 0.902 19.713 19.000 -0.314 0.000 1.211 88 A HN 1.100 nan 8.150 nan 0.000 0.439 89 S N 1.542 117.001 115.700 -0.402 0.000 2.603 89 S HA 0.236 4.706 4.470 -0.000 0.000 0.268 89 S C 0.716 175.335 174.600 0.031 0.000 1.317 89 S CA 0.114 58.251 58.200 -0.105 0.000 1.012 89 S CB 0.794 64.078 63.200 0.139 0.000 0.926 89 S HN 0.715 nan 8.310 nan 0.000 0.539 90 E N 1.246 121.480 120.200 0.057 0.000 2.070 90 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 90 E C 2.342 179.023 176.600 0.136 0.000 1.004 90 E CA 1.474 57.922 56.400 0.079 0.000 0.805 90 E CB -0.532 29.200 29.700 0.054 0.000 0.744 90 E HN 0.848 nan 8.360 nan 0.000 0.451 91 A N 0.754 123.663 122.820 0.149 0.000 1.940 91 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 91 A C 1.944 179.650 177.584 0.202 0.000 1.176 91 A CA 1.236 53.384 52.037 0.184 0.000 0.631 91 A CB -0.711 18.388 19.000 0.165 0.000 0.814 91 A HN 0.375 nan 8.150 nan 0.000 0.446 92 F N 0.657 120.645 119.950 0.063 0.000 2.102 92 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 92 F C 1.896 177.736 175.800 0.067 0.000 1.105 92 F CA 1.743 59.772 58.000 0.048 0.000 1.239 92 F CB -0.298 38.707 39.000 0.009 0.000 0.991 92 F HN 0.145 nan 8.300 nan 0.000 0.474 93 L N -0.851 120.474 121.223 0.170 0.000 2.012 93 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 93 L C 2.429 179.311 176.870 0.019 0.000 1.073 93 L CA 1.869 56.765 54.840 0.093 0.000 0.748 93 L CB -1.190 40.963 42.059 0.157 0.000 0.891 93 L HN 0.276 nan 8.230 nan 0.000 0.431 94 Y N 0.190 120.457 120.300 -0.056 0.000 2.242 94 Y HA -0.244 4.306 4.550 0.000 0.000 0.291 94 Y C 2.597 178.408 175.900 -0.148 0.000 1.137 94 Y CA 1.489 59.542 58.100 -0.079 0.000 1.181 94 Y CB -0.092 38.340 38.460 -0.048 0.000 0.989 94 Y HN 0.061 nan 8.280 nan 0.000 0.527 95 M N -0.511 118.908 119.600 -0.302 0.000 2.175 95 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 95 M C 1.896 177.832 176.300 -0.607 0.000 1.063 95 M CA 2.306 57.313 55.300 -0.487 0.000 1.119 95 M CB -0.236 32.172 32.600 -0.320 0.000 1.377 95 M HN 0.431 nan 8.290 nan 0.000 0.415 96 T N -3.680 110.586 114.554 -0.479 0.000 3.057 96 T HA 0.293 4.643 4.350 -0.000 0.000 0.254 96 T C 1.449 176.094 174.700 -0.091 0.000 1.094 96 T CA 0.749 62.694 62.100 -0.258 0.000 1.088 96 T CB 0.049 68.794 68.868 -0.205 0.000 0.934 96 T HN 0.656 nan 8.240 nan 0.000 0.497 97 G N 0.324 109.013 108.800 -0.185 0.000 2.179 97 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 97 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 97 G C -0.106 174.693 174.900 -0.168 0.000 0.977 97 G CA 0.257 45.239 45.100 -0.197 0.000 0.641 97 G HN 0.626 nan 8.290 nan 0.000 0.533 98 Y N 1.345 121.619 120.300 -0.042 0.000 2.392 98 Y HA 0.607 5.157 4.550 -0.000 0.000 0.323 98 Y C 1.146 177.060 175.900 0.023 0.000 1.291 98 Y CA -0.110 57.998 58.100 0.013 0.000 1.345 98 Y CB 1.372 39.879 38.460 0.077 0.000 1.320 98 Y HN 0.371 nan 8.280 nan 0.000 0.518 99 S N -0.602 115.217 115.700 0.198 0.000 2.690 99 S HA 0.229 4.699 4.470 -0.000 0.000 0.291 99 S C 0.779 175.447 174.600 0.114 0.000 1.138 99 S CA -0.692 57.578 58.200 0.116 0.000 1.013 99 S CB 1.181 64.420 63.200 0.065 0.000 1.053 99 S HN 0.863 nan 8.310 nan 0.000 0.539 100 N N 0.838 119.576 118.700 0.063 0.000 2.094 100 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 100 N C 1.872 177.383 175.510 0.000 0.000 1.023 100 N CA 1.358 54.420 53.050 0.019 0.000 0.857 100 N CB -0.418 38.051 38.487 -0.029 0.000 1.013 100 N HN 0.809 nan 8.380 nan 0.000 0.426 101 A N 0.732 123.555 122.820 0.005 0.000 1.972 101 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 101 A C 1.873 179.461 177.584 0.007 0.000 1.169 101 A CA 1.287 53.324 52.037 -0.001 0.000 0.635 101 A CB -0.339 18.665 19.000 0.006 0.000 0.810 101 A HN 0.439 nan 8.150 nan 0.000 0.446 102 E N -0.581 119.637 120.200 0.030 0.000 2.216 102 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 102 E C 1.992 178.524 176.600 -0.113 0.000 0.988 102 E CA 1.164 57.568 56.400 0.007 0.000 0.834 102 E CB -0.047 29.739 29.700 0.142 0.000 0.772 102 E HN 0.644 nan 8.360 nan 0.000 0.479 103 V N -1.177 118.720 119.914 -0.028 0.000 2.575 103 V HA 0.059 4.179 4.120 -0.000 0.000 0.242 103 V C 0.806 176.922 176.094 0.036 0.000 1.045 103 V CA -0.102 62.195 62.300 -0.004 0.000 1.065 103 V CB -0.249 31.725 31.823 0.253 0.000 0.717 103 V HN -0.022 nan 8.190 nan 0.000 0.467 104 L N 2.583 123.821 121.223 0.026 0.000 2.559 104 L HA 0.490 4.830 4.340 -0.000 0.000 0.282 104 L C 1.590 178.570 176.870 0.184 0.000 1.232 104 L CA 1.924 56.806 54.840 0.069 0.000 0.885 104 L CB -0.256 41.749 42.059 -0.089 0.000 1.131 104 L HN 0.724 nan 8.230 nan 0.000 0.498 105 G N 2.635 111.602 108.800 0.278 0.000 2.199 105 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 105 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 105 G C 0.607 175.571 174.900 0.107 0.000 0.982 105 G CA 0.165 45.390 45.100 0.207 0.000 0.632 105 G HN 0.550 nan 8.290 nan 0.000 0.529 106 R N 0.385 120.947 120.500 0.103 0.000 2.598 106 R HA 0.484 4.824 4.340 -0.000 0.000 0.279 106 R C 0.102 176.499 176.300 0.161 0.000 0.984 106 R CA -0.767 55.398 56.100 0.109 0.000 0.999 106 R CB 0.714 31.048 30.300 0.057 0.000 1.114 106 R HN 0.204 nan 8.270 nan 0.000 0.493 107 N N 0.773 119.566 118.700 0.154 0.000 2.530 107 N HA -0.019 4.721 4.740 -0.000 0.000 0.273 107 N C 0.374 175.986 175.510 0.169 0.000 1.173 107 N CA -0.245 52.873 53.050 0.113 0.000 0.967 107 N CB 0.953 39.484 38.487 0.073 0.000 1.109 107 N HN 0.616 nan 8.380 nan 0.000 0.453 108 C N 2.693 122.015 119.300 0.037 0.000 2.466 108 C HA -0.017 4.443 4.460 -0.000 0.000 0.283 108 C C 2.257 177.074 174.990 -0.288 0.000 1.472 108 C CA -0.112 58.822 59.018 -0.140 0.000 1.765 108 C CB -1.666 25.988 27.740 -0.143 0.000 1.724 108 C HN 0.786 nan 8.230 nan 0.000 0.560 109 R N 2.231 122.675 120.500 -0.092 0.000 2.200 109 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 109 R C 1.864 178.129 176.300 -0.058 0.000 1.127 109 R CA 1.953 58.010 56.100 -0.072 0.000 0.989 109 R CB -1.065 29.236 30.300 0.003 0.000 0.869 109 R HN 0.551 nan 8.270 nan 0.000 0.459 110 F N 0.817 120.780 119.950 0.022 0.000 2.307 110 F HA -0.032 4.495 4.527 -0.000 0.000 0.301 110 F C 1.504 177.342 175.800 0.064 0.000 1.076 110 F CA 0.719 58.735 58.000 0.028 0.000 1.383 110 F CB -0.445 38.541 39.000 -0.023 0.000 1.055 110 F HN -0.069 nan 8.300 nan 0.000 0.526 111 L N 0.192 121.066 121.223 -0.581 0.000 2.465 111 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 111 L C 2.137 179.007 176.870 0.001 0.000 1.145 111 L CA 0.818 55.492 54.840 -0.275 0.000 0.834 111 L CB -0.705 41.106 42.059 -0.414 0.000 0.944 111 L HN 0.322 nan 8.230 nan 0.000 0.451 112 Q N -1.274 118.548 119.800 0.037 0.000 2.472 112 Q HA 0.012 4.352 4.340 -0.000 0.000 0.208 112 Q C 0.692 176.953 176.000 0.435 0.000 0.958 112 Q CA 0.164 56.053 55.803 0.144 0.000 0.932 112 Q CB 0.371 29.152 28.738 0.071 0.000 1.007 112 Q HN 0.188 nan 8.270 nan 0.000 0.508 113 S N 0.152 116.104 115.700 0.419 0.000 2.513 113 S HA 0.293 4.763 4.470 -0.000 0.000 0.299 113 S C -2.120 172.547 174.600 0.111 0.000 1.087 113 S CA -2.073 56.316 58.200 0.315 0.000 1.012 113 S CB 1.239 64.563 63.200 0.206 0.000 1.044 113 S HN -0.104 nan 8.310 nan 0.000 0.485 114 P HA -0.006 nan 4.420 nan 0.000 0.231 114 P C -0.066 177.158 177.300 -0.127 0.000 1.158 114 P CA 0.906 63.614 63.100 -0.653 0.000 0.763 114 P CB -0.193 30.831 31.700 -1.126 0.000 0.805 115 D N -2.352 118.041 120.400 -0.012 0.000 2.623 115 D HA 0.217 4.857 4.640 -0.000 0.000 0.252 115 D C 1.210 177.600 176.300 0.151 0.000 1.294 115 D CA -0.540 53.496 54.000 0.060 0.000 0.824 115 D CB -0.936 39.877 40.800 0.022 0.000 1.070 115 D HN 0.066 nan 8.370 nan 0.000 0.487 116 G N 1.022 109.978 108.800 0.260 0.000 2.269 116 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.277 116 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.277 116 G C 0.011 175.042 174.900 0.218 0.000 1.008 116 G CA 0.568 45.868 45.100 0.334 0.000 0.774 116 G HN 0.344 nan 8.290 nan 0.000 0.511 117 M N 0.177 119.877 119.600 0.166 0.000 2.018 117 M HA 0.524 5.004 4.480 -0.000 0.000 0.311 117 M C -0.337 176.031 176.300 0.112 0.000 0.928 117 M CA -0.855 54.515 55.300 0.117 0.000 0.911 117 M CB 1.397 34.043 32.600 0.076 0.000 1.447 117 M HN 0.403 nan 8.290 nan 0.000 0.407 118 V N 6.305 126.289 119.914 0.118 0.000 2.509 118 V HA 0.452 4.572 4.120 -0.000 0.000 0.289 118 V C -0.424 175.713 176.094 0.071 0.000 1.026 118 V CA -0.720 61.635 62.300 0.092 0.000 0.872 118 V CB 1.455 33.343 31.823 0.108 0.000 1.017 118 V HN 0.814 nan 8.190 nan 0.000 0.436 119 K N 5.933 126.362 120.400 0.048 0.000 2.295 119 K HA 0.507 4.827 4.320 -0.000 0.000 0.270 119 K C -2.824 173.792 176.600 0.028 0.000 1.011 119 K CA -1.425 54.884 56.287 0.036 0.000 0.953 119 K CB 0.642 33.157 32.500 0.024 0.000 0.956 119 K HN 0.431 nan 8.250 nan 0.000 0.477 120 P HA 0.013 nan 4.420 nan 0.000 0.269 120 P C -0.345 176.959 177.300 0.007 0.000 1.215 120 P CA -0.003 63.106 63.100 0.016 0.000 0.780 120 P CB 0.419 32.127 31.700 0.015 0.000 0.898 121 K N -1.988 118.414 120.400 0.002 0.000 3.606 121 K HA -0.144 4.176 4.320 -0.000 0.000 0.289 121 K C 0.498 177.095 176.600 -0.005 0.000 1.221 121 K CA 1.431 57.716 56.287 -0.003 0.000 1.028 121 K CB -2.771 29.728 32.500 -0.003 0.000 1.299 121 K HN 0.739 nan 8.250 nan 0.000 0.454 122 S N 0.767 116.465 115.700 -0.002 0.000 2.600 122 S HA 0.361 4.831 4.470 -0.000 0.000 0.265 122 S C 0.295 174.887 174.600 -0.013 0.000 1.325 122 S CA -0.192 58.004 58.200 -0.007 0.000 1.002 122 S CB 1.268 64.466 63.200 -0.002 0.000 0.921 122 S HN 0.152 nan 8.310 nan 0.000 0.554 123 T N 2.778 117.319 114.554 -0.022 0.000 2.780 123 T HA 0.390 4.740 4.350 -0.000 0.000 0.294 123 T C 0.127 174.799 174.700 -0.046 0.000 0.949 123 T CA -0.454 61.627 62.100 -0.032 0.000 1.074 123 T CB 0.324 69.170 68.868 -0.035 0.000 0.910 123 T HN 0.498 nan 8.240 nan 0.000 0.501 124 R N 2.158 122.631 120.500 -0.044 0.000 2.539 124 R HA 0.277 4.617 4.340 -0.000 0.000 0.275 124 R C 1.263 177.479 176.300 -0.140 0.000 1.077 124 R CA -0.056 56.008 56.100 -0.060 0.000 1.097 124 R CB 0.349 30.640 30.300 -0.015 0.000 1.018 124 R HN 0.565 nan 8.270 nan 0.000 0.483 125 K N 1.268 121.497 120.400 -0.284 0.000 2.314 125 K HA 0.031 4.350 4.320 -0.000 0.000 0.198 125 K C 0.330 176.538 176.600 -0.653 0.000 1.045 125 K CA 0.922 56.877 56.287 -0.553 0.000 0.988 125 K CB 0.353 32.324 32.500 -0.881 0.000 0.783 125 K HN 0.465 nan 8.250 nan 0.000 0.484 126 Y N -0.470 119.878 120.300 0.080 0.000 2.500 126 Y HA 0.257 4.807 4.550 -0.000 0.000 0.246 126 Y C -0.170 175.753 175.900 0.039 0.000 1.146 126 Y CA -0.702 57.461 58.100 0.105 0.000 1.230 126 Y CB 0.923 39.547 38.460 0.273 0.000 1.214 126 Y HN -0.324 nan 8.280 nan 0.000 0.526 127 V N 1.724 121.690 119.914 0.086 0.000 2.760 127 V HA 0.189 4.309 4.120 -0.000 0.000 0.309 127 V C -0.507 175.588 176.094 0.001 0.000 1.077 127 V CA -1.573 60.745 62.300 0.031 0.000 0.910 127 V CB 2.100 33.929 31.823 0.010 0.000 1.008 127 V HN 0.220 nan 8.190 nan 0.000 0.424 128 D N 2.570 122.966 120.400 -0.006 0.000 2.399 128 D HA 0.057 4.697 4.640 -0.000 0.000 0.241 128 D C 0.878 177.166 176.300 -0.019 0.000 1.133 128 D CA -0.107 53.885 54.000 -0.013 0.000 0.890 128 D CB 1.748 42.541 40.800 -0.012 0.000 1.201 128 D HN 0.371 nan 8.370 nan 0.000 0.432 129 S N 2.075 117.763 115.700 -0.020 0.000 2.383 129 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 129 S C 1.600 176.186 174.600 -0.022 0.000 1.030 129 S CA 1.448 59.635 58.200 -0.021 0.000 1.002 129 S CB -0.468 62.720 63.200 -0.020 0.000 0.829 129 S HN 0.701 nan 8.310 nan 0.000 0.467 130 N N 1.171 119.859 118.700 -0.021 0.000 2.058 130 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 130 N C 1.629 177.122 175.510 -0.028 0.000 1.037 130 N CA 2.083 55.119 53.050 -0.023 0.000 0.848 130 N CB -0.584 37.891 38.487 -0.020 0.000 1.021 130 N HN 0.258 nan 8.380 nan 0.000 0.422 131 T N 0.519 115.054 114.554 -0.031 0.000 2.720 131 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 131 T C 1.887 176.561 174.700 -0.044 0.000 1.037 131 T CA 1.249 63.324 62.100 -0.041 0.000 1.144 131 T CB -0.270 68.571 68.868 -0.045 0.000 0.864 131 T HN 0.241 nan 8.240 nan 0.000 0.444 132 I N 0.977 121.525 120.570 -0.037 0.000 2.252 132 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 132 I C 2.313 178.410 176.117 -0.034 0.000 1.102 132 I CA 1.041 62.319 61.300 -0.036 0.000 1.385 132 I CB -0.323 37.660 38.000 -0.028 0.000 1.064 132 I HN 0.183 nan 8.210 nan 0.000 0.414 133 N N 0.206 118.888 118.700 -0.030 0.000 2.166 133 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 133 N C 1.712 177.202 175.510 -0.033 0.000 1.019 133 N CA 1.684 54.717 53.050 -0.029 0.000 0.856 133 N CB -0.187 38.285 38.487 -0.025 0.000 0.993 133 N HN 0.216 nan 8.380 nan 0.000 0.426 134 T N 0.451 114.983 114.554 -0.037 0.000 2.777 134 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 134 T C 1.882 176.554 174.700 -0.048 0.000 1.040 134 T CA 0.984 63.059 62.100 -0.041 0.000 1.141 134 T CB -0.135 68.707 68.868 -0.044 0.000 0.868 134 T HN 0.216 nan 8.240 nan 0.000 0.444 135 M N 0.517 120.086 119.600 -0.051 0.000 2.067 135 M HA -0.083 4.396 4.480 -0.000 0.000 0.260 135 M C 2.589 178.859 176.300 -0.051 0.000 1.069 135 M CA 1.570 56.836 55.300 -0.056 0.000 1.117 135 M CB -0.407 32.157 32.600 -0.059 0.000 1.334 135 M HN 0.104 nan 8.290 nan 0.000 0.407 136 R N 0.935 121.408 120.500 -0.044 0.000 2.091 136 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 136 R C 1.962 178.237 176.300 -0.041 0.000 1.136 136 R CA 1.726 57.802 56.100 -0.039 0.000 0.959 136 R CB -0.056 30.225 30.300 -0.032 0.000 0.856 136 R HN 0.301 nan 8.270 nan 0.000 0.437 137 K N -0.197 120.179 120.400 -0.040 0.000 2.097 137 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 137 K C 2.126 178.696 176.600 -0.050 0.000 1.050 137 K CA 1.133 57.396 56.287 -0.040 0.000 0.938 137 K CB -0.087 32.392 32.500 -0.034 0.000 0.718 137 K HN 0.242 nan 8.250 nan 0.000 0.442 138 A N 1.654 124.441 122.820 -0.055 0.000 1.883 138 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 138 A C 2.119 179.653 177.584 -0.083 0.000 1.186 138 A CA 1.422 53.419 52.037 -0.067 0.000 0.624 138 A CB -0.670 18.292 19.000 -0.065 0.000 0.822 138 A HN 0.182 nan 8.150 nan 0.000 0.444 139 I N -0.097 120.428 120.570 -0.076 0.000 2.286 139 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 139 I C 1.638 177.704 176.117 -0.084 0.000 1.115 139 I CA 1.500 62.750 61.300 -0.083 0.000 1.392 139 I CB -0.500 37.461 38.000 -0.065 0.000 1.065 139 I HN 0.227 nan 8.210 nan 0.000 0.418 140 D N 0.642 121.002 120.400 -0.066 0.000 2.183 140 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 140 D C 2.215 178.478 176.300 -0.063 0.000 0.969 140 D CA 0.970 54.936 54.000 -0.056 0.000 0.842 140 D CB -0.156 40.620 40.800 -0.041 0.000 0.957 140 D HN 0.259 nan 8.370 nan 0.000 0.484 141 R N 0.170 120.627 120.500 -0.073 0.000 2.276 141 R HA 0.077 4.417 4.340 -0.000 0.000 0.196 141 R C -0.042 176.181 176.300 -0.128 0.000 0.961 141 R CA 0.025 56.080 56.100 -0.075 0.000 1.024 141 R CB 0.132 30.395 30.300 -0.063 0.000 0.940 141 R HN 0.019 nan 8.270 nan 0.000 0.480 142 N N -0.256 118.329 118.700 -0.191 0.000 2.754 142 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 142 N C -1.113 174.192 175.510 -0.342 0.000 1.093 142 N CA 1.103 53.923 53.050 -0.383 0.000 0.699 142 N CB -1.079 37.060 38.487 -0.580 0.000 1.016 142 N HN 0.275 nan 8.380 nan 0.000 0.552 143 A N 0.202 122.906 122.820 -0.194 0.000 2.317 143 A HA 0.514 4.834 4.320 -0.000 0.000 0.327 143 A C 0.391 177.912 177.584 -0.106 0.000 1.178 143 A CA -0.600 51.360 52.037 -0.128 0.000 0.817 143 A CB 1.076 20.027 19.000 -0.081 0.000 1.189 143 A HN 0.226 nan 8.150 nan 0.000 0.489 144 E N 0.248 120.403 120.200 -0.075 0.000 2.398 144 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 144 E C -0.588 175.986 176.600 -0.043 0.000 1.046 144 E CA 0.066 56.439 56.400 -0.045 0.000 0.908 144 E CB 1.272 30.962 29.700 -0.018 0.000 0.963 144 E HN 0.412 nan 8.360 nan 0.000 0.431 145 V N 1.778 121.668 119.914 -0.040 0.000 3.178 145 V HA 0.346 4.466 4.120 -0.000 0.000 0.302 145 V C -1.797 174.254 176.094 -0.071 0.000 1.262 145 V CA -0.499 61.769 62.300 -0.054 0.000 1.030 145 V CB 2.313 34.099 31.823 -0.062 0.000 1.074 145 V HN 0.786 nan 8.190 nan 0.000 0.438 146 Q N 2.683 122.417 119.800 -0.110 0.000 2.284 146 Q HA 0.753 5.092 4.340 -0.000 0.000 0.269 146 Q C -1.901 173.942 176.000 -0.261 0.000 1.026 146 Q CA -0.448 55.228 55.803 -0.211 0.000 0.831 146 Q CB 2.306 30.928 28.738 -0.193 0.000 1.322 146 Q HN 1.235 nan 8.270 nan 0.000 0.419 147 V N -0.398 119.305 119.914 -0.352 0.000 3.202 147 V HA 0.690 4.809 4.120 -0.000 0.000 0.306 147 V C -1.392 174.498 176.094 -0.340 0.000 1.283 147 V CA -0.912 61.221 62.300 -0.278 0.000 1.065 147 V CB 2.310 34.036 31.823 -0.161 0.000 1.079 147 V HN 0.845 nan 8.190 nan 0.000 0.448 148 E N 0.275 120.369 120.200 -0.176 0.000 2.187 148 E HA 0.771 5.121 4.350 -0.000 0.000 0.268 148 E C -1.462 175.084 176.600 -0.090 0.000 0.896 148 E CA -0.678 55.670 56.400 -0.087 0.000 0.766 148 E CB 2.574 32.288 29.700 0.023 0.000 1.142 148 E HN 0.678 nan 8.360 nan 0.000 0.408 149 V N 2.762 122.609 119.914 -0.112 0.000 3.087 149 V HA 0.277 4.397 4.120 -0.000 0.000 0.306 149 V C -1.192 174.756 176.094 -0.242 0.000 1.187 149 V CA -0.772 61.440 62.300 -0.147 0.000 0.999 149 V CB 2.429 34.164 31.823 -0.147 0.000 1.049 149 V HN 0.448 nan 8.190 nan 0.000 0.431 150 V N 5.929 125.685 119.914 -0.264 0.000 2.455 150 V HA 0.410 4.530 4.120 -0.000 0.000 0.273 150 V C 0.315 176.006 176.094 -0.672 0.000 1.045 150 V CA 0.067 62.096 62.300 -0.452 0.000 0.976 150 V CB 0.505 32.134 31.823 -0.324 0.000 0.993 150 V HN 0.931 nan 8.190 nan 0.000 0.475 151 N N 3.022 121.082 118.700 -1.067 0.000 2.545 151 N HA 0.728 5.468 4.740 -0.000 0.000 0.289 151 N C -1.645 173.047 175.510 -1.362 0.000 1.279 151 N CA -0.695 51.695 53.050 -1.100 0.000 0.824 151 N CB 2.138 39.935 38.487 -1.151 0.000 1.395 151 N HN 0.440 nan 8.380 nan 0.000 0.526 152 F N 0.941 120.775 119.950 -0.194 0.000 2.536 152 F HA 0.395 4.922 4.527 0.000 0.000 0.322 152 F C 0.233 176.279 175.800 0.410 0.000 1.144 152 F CA -0.864 57.209 58.000 0.122 0.000 0.924 152 F CB 1.410 40.440 39.000 0.050 0.000 1.181 152 F HN 0.096 nan 8.300 nan 0.000 0.438 153 K N 1.880 122.643 120.400 0.605 0.000 2.234 153 K HA 0.058 4.378 4.320 -0.000 0.000 0.251 153 K C 1.314 178.033 176.600 0.198 0.000 1.011 153 K CA -0.416 56.062 56.287 0.318 0.000 0.889 153 K CB 0.773 33.283 32.500 0.017 0.000 1.011 153 K HN 0.640 nan 8.250 nan 0.000 0.505 154 K N 1.809 122.094 120.400 -0.192 0.000 2.147 154 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 154 K C 1.413 177.887 176.600 -0.209 0.000 1.049 154 K CA 2.085 58.038 56.287 -0.556 0.000 0.936 154 K CB -0.174 31.614 32.500 -1.188 0.000 0.722 154 K HN 0.692 nan 8.250 nan 0.000 0.446 155 N N -1.391 117.223 118.700 -0.144 0.000 2.520 155 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 155 N C 1.116 176.610 175.510 -0.026 0.000 1.068 155 N CA 0.765 53.765 53.050 -0.083 0.000 0.911 155 N CB 0.160 38.600 38.487 -0.077 0.000 0.961 155 N HN 0.308 nan 8.380 nan 0.000 0.446 156 G N 0.433 109.252 108.800 0.031 0.000 2.218 156 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 156 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 156 G C -0.170 174.819 174.900 0.149 0.000 0.994 156 G CA 0.042 45.170 45.100 0.048 0.000 0.637 156 G HN 0.569 nan 8.290 nan 0.000 0.505 157 Q N 1.335 121.225 119.800 0.151 0.000 2.274 157 Q HA 0.281 4.621 4.340 -0.000 0.000 0.280 157 Q C 0.715 176.917 176.000 0.337 0.000 1.047 157 Q CA -0.294 55.618 55.803 0.181 0.000 0.907 157 Q CB 0.355 29.144 28.738 0.084 0.000 1.171 157 Q HN 0.537 nan 8.270 nan 0.000 0.381 158 R N 4.304 124.985 120.500 0.302 0.000 2.438 158 R HA 0.272 4.612 4.340 -0.000 0.000 0.287 158 R C -1.180 175.169 176.300 0.081 0.000 1.077 158 R CA -0.049 56.103 56.100 0.087 0.000 1.034 158 R CB 0.291 30.643 30.300 0.087 0.000 0.993 158 R HN 0.535 nan 8.270 nan 0.000 0.459 159 F N 0.981 120.781 119.950 -0.250 0.000 2.613 159 F HA 0.468 4.995 4.527 -0.000 0.000 0.310 159 F C -1.494 174.201 175.800 -0.175 0.000 1.085 159 F CA -1.356 56.547 58.000 -0.160 0.000 0.945 159 F CB 0.920 39.850 39.000 -0.117 0.000 1.298 159 F HN 0.047 nan 8.300 nan 0.000 0.455 160 V N 2.801 122.715 119.914 0.001 0.000 2.432 160 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 160 V C -0.462 175.662 176.094 0.049 0.000 1.043 160 V CA -0.474 61.785 62.300 -0.070 0.000 0.925 160 V CB 0.929 32.755 31.823 0.005 0.000 0.985 160 V HN 0.783 nan 8.190 nan 0.000 0.466 161 N N 3.906 122.568 118.700 -0.064 0.000 2.446 161 N HA 0.266 5.006 4.740 -0.000 0.000 0.265 161 N C -1.216 174.358 175.510 0.107 0.000 0.975 161 N CA -0.565 52.529 53.050 0.074 0.000 0.928 161 N CB 1.245 39.696 38.487 -0.059 0.000 1.160 161 N HN 0.570 nan 8.380 nan 0.000 0.495 162 F N 5.268 125.253 119.950 0.057 0.000 2.377 162 F HA 0.362 4.889 4.527 -0.000 0.000 0.360 162 F C -0.662 175.183 175.800 0.075 0.000 1.147 162 F CA -0.898 57.130 58.000 0.046 0.000 1.170 162 F CB 0.329 39.357 39.000 0.046 0.000 1.339 162 F HN 0.381 nan 8.300 nan 0.000 0.552 163 L N 6.061 127.170 121.223 -0.190 0.000 2.295 163 L HA 0.583 4.923 4.340 -0.000 0.000 0.285 163 L C -0.664 176.116 176.870 -0.150 0.000 1.035 163 L CA 0.235 55.025 54.840 -0.084 0.000 0.806 163 L CB 1.587 43.608 42.059 -0.063 0.000 1.214 163 L HN 0.481 nan 8.230 nan 0.000 0.426 164 T N 6.453 121.031 114.554 0.041 0.000 2.848 164 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 164 T C -0.469 174.344 174.700 0.188 0.000 0.995 164 T CA -0.372 61.773 62.100 0.076 0.000 0.970 164 T CB 1.186 70.132 68.868 0.130 0.000 0.976 164 T HN 0.564 nan 8.240 nan 0.000 0.441 165 M N 3.725 123.380 119.600 0.091 0.000 2.326 165 M HA 0.615 5.095 4.480 -0.000 0.000 0.306 165 M C -1.233 175.111 176.300 0.074 0.000 1.054 165 M CA -0.685 54.660 55.300 0.076 0.000 0.922 165 M CB 2.091 34.687 32.600 -0.007 0.000 1.632 165 M HN 0.425 nan 8.290 nan 0.000 0.436 166 I N 4.537 125.170 120.570 0.105 0.000 2.534 166 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 166 I C -2.249 173.886 176.117 0.030 0.000 1.077 166 I CA -1.715 59.632 61.300 0.079 0.000 1.051 166 I CB 2.575 40.680 38.000 0.175 0.000 1.234 166 I HN 0.412 nan 8.210 nan 0.000 0.425 167 P HA 0.166 nan 4.420 nan 0.000 0.271 167 P C -0.923 176.453 177.300 0.128 0.000 1.218 167 P CA -0.077 62.958 63.100 -0.108 0.000 0.780 167 P CB 1.534 32.882 31.700 -0.586 0.000 0.901 168 V N 4.069 124.092 119.914 0.182 0.000 2.735 168 V HA 0.397 4.517 4.120 -0.000 0.000 0.310 168 V C 0.528 176.692 176.094 0.116 0.000 1.061 168 V CA -0.855 61.514 62.300 0.115 0.000 0.913 168 V CB 2.166 33.886 31.823 -0.173 0.000 1.005 168 V HN 0.485 nan 8.190 nan 0.000 0.428 169 R N 2.213 122.723 120.500 0.018 0.000 2.428 169 R HA 0.503 4.843 4.340 -0.000 0.000 0.294 169 R C -0.705 175.609 176.300 0.023 0.000 1.000 169 R CA -0.741 55.318 56.100 -0.067 0.000 0.960 169 R CB 1.201 31.388 30.300 -0.187 0.000 1.076 169 R HN 0.888 nan 8.270 nan 0.000 0.475 170 D N 0.979 121.409 120.400 0.052 0.000 2.507 170 D HA 0.006 4.646 4.640 -0.000 0.000 0.280 170 D C 0.564 176.941 176.300 0.130 0.000 1.219 170 D CA -0.487 53.628 54.000 0.192 0.000 1.085 170 D CB 0.415 41.334 40.800 0.199 0.000 1.134 170 D HN 0.280 nan 8.370 nan 0.000 0.583 171 E N -0.886 119.398 120.200 0.140 0.000 2.333 171 E HA -0.091 4.258 4.350 -0.000 0.000 0.198 171 E C 1.795 178.418 176.600 0.039 0.000 1.007 171 E CA 0.907 57.356 56.400 0.082 0.000 0.845 171 E CB -0.591 29.154 29.700 0.075 0.000 0.766 171 E HN 0.519 nan 8.360 nan 0.000 0.507 172 T N -0.622 113.948 114.554 0.027 0.000 2.915 172 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 172 T C 1.438 176.123 174.700 -0.025 0.000 1.071 172 T CA 1.319 63.418 62.100 -0.002 0.000 1.132 172 T CB -0.040 68.821 68.868 -0.013 0.000 0.878 172 T HN 0.467 nan 8.240 nan 0.000 0.479 173 G N 1.062 109.839 108.800 -0.037 0.000 2.194 173 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.236 173 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.236 173 G C -0.130 174.677 174.900 -0.155 0.000 0.987 173 G CA -0.161 44.892 45.100 -0.079 0.000 0.635 173 G HN 0.529 nan 8.290 nan 0.000 0.520 174 E N -0.487 119.632 120.200 -0.135 0.000 2.227 174 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 174 E C -0.662 175.831 176.600 -0.178 0.000 0.990 174 E CA -1.132 55.163 56.400 -0.175 0.000 0.856 174 E CB 1.008 30.658 29.700 -0.083 0.000 1.159 174 E HN 0.168 nan 8.360 nan 0.000 0.401 175 Y N 1.449 121.716 120.300 -0.056 0.000 2.677 175 Y HA -0.034 4.516 4.550 -0.000 0.000 0.335 175 Y C 1.361 177.178 175.900 -0.138 0.000 1.162 175 Y CA 0.552 58.605 58.100 -0.079 0.000 1.483 175 Y CB 0.135 38.559 38.460 -0.060 0.000 1.209 175 Y HN 0.474 nan 8.280 nan 0.000 0.528 176 R N 1.771 122.236 120.500 -0.058 0.000 2.383 176 R HA 0.243 4.583 4.340 -0.000 0.000 0.205 176 R C -1.135 174.835 176.300 -0.550 0.000 0.875 176 R CA 0.488 56.371 56.100 -0.360 0.000 1.039 176 R CB 0.233 30.209 30.300 -0.540 0.000 1.267 176 R HN 0.588 nan 8.270 nan 0.000 0.635 177 Y N -1.511 118.748 120.300 -0.069 0.000 2.693 177 Y HA 0.646 5.196 4.550 -0.000 0.000 0.331 177 Y C -0.485 175.347 175.900 -0.113 0.000 1.092 177 Y CA -1.122 56.905 58.100 -0.121 0.000 1.131 177 Y CB 2.093 40.416 38.460 -0.228 0.000 1.318 177 Y HN -0.144 nan 8.280 nan 0.000 0.510 178 S N 1.475 117.214 115.700 0.066 0.000 2.614 178 S HA 0.547 5.017 4.470 -0.000 0.000 0.288 178 S C -1.416 173.151 174.600 -0.054 0.000 1.137 178 S CA -0.677 57.514 58.200 -0.014 0.000 0.992 178 S CB 0.660 63.836 63.200 -0.040 0.000 1.026 178 S HN 0.657 nan 8.310 nan 0.000 0.486 179 M N 4.788 124.348 119.600 -0.067 0.000 2.205 179 M HA 0.634 5.114 4.480 -0.000 0.000 0.344 179 M C 0.020 176.170 176.300 -0.250 0.000 1.085 179 M CA -0.374 54.815 55.300 -0.185 0.000 1.001 179 M CB 1.080 33.570 32.600 -0.183 0.000 1.626 179 M HN 0.783 nan 8.290 nan 0.000 0.442 180 G N 3.923 112.510 108.800 -0.354 0.000 2.388 180 G HA2 0.695 4.655 3.960 -0.000 0.000 0.330 180 G HA3 0.695 4.655 3.960 -0.000 0.000 0.330 180 G C -1.710 172.917 174.900 -0.455 0.000 1.142 180 G CA -0.455 44.493 45.100 -0.253 0.000 0.908 180 G HN 0.665 nan 8.290 nan 0.000 0.473 181 F N 0.298 120.278 119.950 0.051 0.000 2.460 181 F HA 0.437 4.964 4.527 -0.000 0.000 0.341 181 F C 0.155 176.033 175.800 0.129 0.000 1.130 181 F CA -0.792 57.266 58.000 0.098 0.000 0.962 181 F CB 2.549 41.609 39.000 0.101 0.000 1.171 181 F HN 0.203 nan 8.300 nan 0.000 0.436 182 Q N 2.373 122.352 119.800 0.298 0.000 2.282 182 Q HA 0.625 4.965 4.340 -0.000 0.000 0.260 182 Q C -1.083 175.085 176.000 0.281 0.000 0.964 182 Q CA -0.433 55.544 55.803 0.289 0.000 0.880 182 Q CB 2.303 31.239 28.738 0.331 0.000 1.286 182 Q HN 0.717 nan 8.270 nan 0.000 0.445 183 C N 2.371 121.840 119.300 0.281 0.000 2.516 183 C HA 0.412 4.872 4.460 -0.000 0.000 0.338 183 C C -0.109 175.019 174.990 0.229 0.000 1.132 183 C CA -0.427 58.731 59.018 0.234 0.000 1.310 183 C CB 0.772 28.653 27.740 0.235 0.000 1.898 183 C HN 0.991 nan 8.230 nan 0.000 0.452 184 E N 0.000 120.297 120.200 0.162 0.000 2.725 184 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 184 E CA 0.000 56.503 56.400 0.171 0.000 0.976 184 E CB 0.000 29.721 29.700 0.035 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440