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 1itg_1_A DATA FIRST_RESID 55 DATA SEQUENCE DCSPGIWQLD CTHLEGKVIL VAVHVASGYI EAEVIPAETG QETAYFLLKL DATA SEQUENCE AGRWPVKTVH TDNGSNFTST TVKAACWWAG IKQEFGXXXX XXXXXXXXXM DATA SEQUENCE NKELKKIIGQ VRDQAEHLKT AVQMAVFIHN KKRKGGIGGY SAGERIVDII DATA SEQUENCE ATDIQ 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.180 176.300 -0.200 0.000 2.045 55 D CA 0.000 53.902 54.000 -0.164 0.000 0.868 55 D CB 0.000 40.693 40.800 -0.179 0.000 0.688 56 C N 0.766 119.903 119.300 -0.271 0.000 2.711 56 C HA 0.818 5.277 4.460 -0.002 0.000 0.410 56 C C 0.846 175.695 174.990 -0.235 0.000 1.553 56 C CA -0.048 58.798 59.018 -0.287 0.000 1.759 56 C CB 1.570 29.046 27.740 -0.439 0.000 2.077 56 C HN 0.674 nan 8.230 nan 0.000 0.483 57 S N 3.009 118.594 115.700 -0.192 0.000 2.563 57 S HA 0.057 4.526 4.470 -0.002 0.000 0.284 57 S C -1.408 173.111 174.600 -0.136 0.000 1.331 57 S CA -0.227 57.902 58.200 -0.119 0.000 1.047 57 S CB 0.157 63.317 63.200 -0.067 0.000 0.859 57 S HN 0.687 nan 8.310 nan 0.000 0.514 58 P HA -0.055 nan 4.420 nan 0.000 0.226 58 P C 0.920 178.329 177.300 0.182 0.000 1.146 58 P CA 0.965 64.099 63.100 0.057 0.000 0.773 58 P CB -0.178 31.574 31.700 0.087 0.000 0.772 59 G N -0.681 108.193 108.800 0.124 0.000 3.233 59 G HA2 0.245 4.204 3.960 -0.002 0.000 0.234 59 G HA3 0.245 4.204 3.960 -0.002 0.000 0.234 59 G C 0.500 175.577 174.900 0.294 0.000 1.137 59 G CA -0.212 45.043 45.100 0.258 0.000 0.763 59 G HN 0.204 nan 8.290 nan 0.000 0.549 60 I N 0.389 120.989 120.570 0.051 0.000 2.353 60 I HA 0.464 4.632 4.170 -0.002 0.000 0.293 60 I C -0.709 175.379 176.117 -0.048 0.000 0.992 60 I CA -0.786 60.560 61.300 0.076 0.000 1.268 60 I CB 1.146 39.093 38.000 -0.090 0.000 1.387 60 I HN -0.013 nan 8.210 nan 0.000 0.478 61 W N 3.928 125.351 121.300 0.206 0.000 2.950 61 W HA 0.532 5.190 4.660 -0.002 0.000 0.340 61 W C -0.434 176.285 176.519 0.333 0.000 1.139 61 W CA -0.575 56.915 57.345 0.242 0.000 1.188 61 W CB 1.492 31.102 29.460 0.250 0.000 1.426 61 W HN 0.262 nan 8.180 nan 0.000 0.531 62 Q N 2.445 122.559 119.800 0.523 0.000 2.333 62 Q HA 0.753 5.091 4.340 -0.002 0.000 0.267 62 Q C -2.052 174.141 176.000 0.322 0.000 1.012 62 Q CA -0.617 55.416 55.803 0.384 0.000 0.824 62 Q CB 1.875 30.808 28.738 0.325 0.000 1.290 62 Q HN 0.629 nan 8.270 nan 0.000 0.449 63 L N 3.693 125.053 121.223 0.228 0.000 2.439 63 L HA 0.668 5.007 4.340 -0.002 0.000 0.270 63 L C -1.738 175.135 176.870 0.006 0.000 0.972 63 L CA -0.159 54.782 54.840 0.169 0.000 0.836 63 L CB 1.528 43.773 42.059 0.311 0.000 1.255 63 L HN 0.778 nan 8.230 nan 0.000 0.404 64 D N 2.941 123.305 120.400 -0.061 0.000 2.579 64 D HA 0.397 5.036 4.640 -0.002 0.000 0.257 64 D C -1.447 174.765 176.300 -0.146 0.000 1.176 64 D CA -0.294 53.633 54.000 -0.122 0.000 0.914 64 D CB 2.551 43.290 40.800 -0.103 0.000 1.431 64 D HN 0.391 nan 8.370 nan 0.000 0.454 65 C N 0.692 119.900 119.300 -0.153 0.000 2.382 65 C HA 0.659 5.117 4.460 -0.002 0.000 0.327 65 C C 0.332 175.207 174.990 -0.192 0.000 1.250 65 C CA -0.220 58.678 59.018 -0.199 0.000 1.707 65 C CB 1.044 28.650 27.740 -0.223 0.000 2.272 65 C HN 0.472 nan 8.230 nan 0.000 0.506 66 T N 2.194 116.613 114.554 -0.226 0.000 2.932 66 T HA 0.508 4.857 4.350 -0.002 0.000 0.289 66 T C -0.806 173.727 174.700 -0.279 0.000 1.039 66 T CA -0.457 61.554 62.100 -0.148 0.000 1.024 66 T CB 1.037 69.859 68.868 -0.078 0.000 1.090 66 T HN 0.649 nan 8.240 nan 0.000 0.496 67 H N 0.682 119.738 119.070 -0.023 0.000 2.538 67 H HA 0.727 5.282 4.556 -0.002 0.000 0.353 67 H C -1.227 174.096 175.328 -0.008 0.000 1.109 67 H CA -0.705 55.334 56.048 -0.015 0.000 1.192 67 H CB 2.255 32.007 29.762 -0.016 0.000 1.555 67 H HN 0.272 nan 8.280 nan 0.000 0.518 68 L N 1.677 122.959 121.223 0.099 0.000 2.549 68 L HA 0.142 4.481 4.340 -0.002 0.000 0.259 68 L C -0.150 176.754 176.870 0.056 0.000 0.934 68 L CA -0.205 54.672 54.840 0.062 0.000 0.865 68 L CB 1.529 43.608 42.059 0.034 0.000 1.352 68 L HN 0.796 nan 8.230 nan 0.000 0.410 69 E N 3.765 123.993 120.200 0.047 0.000 2.269 69 E HA -0.259 4.090 4.350 -0.002 0.000 0.223 69 E C 1.121 177.749 176.600 0.046 0.000 1.244 69 E CA 0.885 57.309 56.400 0.040 0.000 0.713 69 E CB -1.357 28.365 29.700 0.037 0.000 1.178 69 E HN 1.282 nan 8.360 nan 0.000 0.370 70 G N -0.374 108.459 108.800 0.056 0.000 2.507 70 G HA2 -0.433 3.525 3.960 -0.002 0.000 0.240 70 G HA3 -0.433 3.525 3.960 -0.002 0.000 0.240 70 G C 0.530 175.486 174.900 0.092 0.000 1.119 70 G CA 0.912 46.049 45.100 0.061 0.000 0.664 70 G HN 0.339 nan 8.290 nan 0.000 0.516 71 K N 0.166 120.608 120.400 0.070 0.000 2.149 71 K HA 0.549 4.868 4.320 -0.002 0.000 0.245 71 K C 0.100 176.721 176.600 0.035 0.000 1.024 71 K CA -0.063 56.255 56.287 0.053 0.000 0.899 71 K CB 1.302 33.821 32.500 0.032 0.000 1.038 71 K HN 0.141 nan 8.250 nan 0.000 0.496 72 V N 2.233 122.125 119.914 -0.037 0.000 2.513 72 V HA 0.379 4.498 4.120 -0.002 0.000 0.299 72 V C -0.273 175.736 176.094 -0.141 0.000 1.035 72 V CA -0.783 61.401 62.300 -0.194 0.000 0.889 72 V CB 1.393 33.080 31.823 -0.226 0.000 0.988 72 V HN 0.527 nan 8.190 nan 0.000 0.440 73 I N 5.064 125.528 120.570 -0.177 0.000 2.382 73 I HA 0.330 4.499 4.170 -0.002 0.000 0.286 73 I C -0.801 175.216 176.117 -0.166 0.000 1.002 73 I CA -0.704 60.526 61.300 -0.115 0.000 1.135 73 I CB 1.669 39.624 38.000 -0.075 0.000 1.288 73 I HN 0.345 nan 8.210 nan 0.000 0.448 74 L N 8.704 129.817 121.223 -0.184 0.000 2.319 74 L HA 0.450 4.789 4.340 -0.002 0.000 0.280 74 L C -0.397 176.277 176.870 -0.326 0.000 1.099 74 L CA -0.031 54.609 54.840 -0.333 0.000 0.828 74 L CB 1.219 42.974 42.059 -0.506 0.000 1.150 74 L HN 0.291 nan 8.230 nan 0.000 0.442 75 V N 4.973 124.726 119.914 -0.267 0.000 2.483 75 V HA 0.794 4.913 4.120 -0.002 0.000 0.297 75 V C -0.056 176.020 176.094 -0.030 0.000 1.027 75 V CA -0.688 61.542 62.300 -0.117 0.000 0.855 75 V CB 1.330 33.111 31.823 -0.070 0.000 0.995 75 V HN 0.933 nan 8.190 nan 0.000 0.424 76 A N 4.679 127.591 122.820 0.154 0.000 2.303 76 A HA 0.894 5.213 4.320 -0.002 0.000 0.320 76 A C -0.855 176.980 177.584 0.417 0.000 1.192 76 A CA -0.552 51.716 52.037 0.385 0.000 0.821 76 A CB 1.521 20.914 19.000 0.654 0.000 1.188 76 A HN 0.695 nan 8.150 nan 0.000 0.492 77 V N 3.445 123.602 119.914 0.405 0.000 2.487 77 V HA 0.254 4.373 4.120 -0.002 0.000 0.298 77 V C 0.034 176.174 176.094 0.077 0.000 1.028 77 V CA -0.582 61.848 62.300 0.217 0.000 0.860 77 V CB 1.616 33.498 31.823 0.100 0.000 0.991 77 V HN 0.960 nan 8.190 nan 0.000 0.427 78 H N 5.009 123.836 119.070 -0.406 0.000 3.067 78 H HA 0.127 4.681 4.556 -0.003 0.000 0.265 78 H C 1.303 176.347 175.328 -0.474 0.000 1.234 78 H CA 0.231 55.648 56.048 -1.051 0.000 1.452 78 H CB 1.527 30.531 29.762 -1.264 0.000 1.527 78 H HN 0.734 nan 8.280 nan 0.000 0.486 79 V N 3.549 123.134 119.914 -0.548 0.000 2.277 79 V HA -0.354 3.765 4.120 -0.002 0.000 0.255 79 V C 2.152 178.010 176.094 -0.393 0.000 1.074 79 V CA 2.206 64.288 62.300 -0.362 0.000 1.058 79 V CB -1.310 30.311 31.823 -0.337 0.000 0.656 79 V HN 0.686 nan 8.190 nan 0.000 0.449 80 A N 0.213 122.663 122.820 -0.617 0.000 2.167 80 A HA 0.100 4.418 4.320 -0.002 0.000 0.214 80 A C 2.312 179.795 177.584 -0.168 0.000 1.151 80 A CA 1.800 53.612 52.037 -0.375 0.000 0.735 80 A CB -0.479 18.296 19.000 -0.374 0.000 0.802 80 A HN 1.144 nan 8.150 nan 0.000 0.467 81 S N -4.010 111.646 115.700 -0.073 0.000 2.593 81 S HA 0.433 4.901 4.470 -0.002 0.000 0.235 81 S C 1.391 176.027 174.600 0.061 0.000 1.059 81 S CA 1.091 59.322 58.200 0.051 0.000 0.953 81 S CB 0.167 63.444 63.200 0.128 0.000 0.897 81 S HN 1.771 nan 8.310 nan 0.000 0.507 82 G N 0.921 109.753 108.800 0.054 0.000 2.176 82 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.253 82 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.253 82 G C -0.092 174.951 174.900 0.239 0.000 0.979 82 G CA 0.129 45.304 45.100 0.126 0.000 0.641 82 G HN 0.833 nan 8.290 nan 0.000 0.530 83 Y N 1.622 121.948 120.300 0.044 0.000 2.620 83 Y HA 0.537 5.087 4.550 -0.001 0.000 0.330 83 Y C 0.595 176.548 175.900 0.087 0.000 1.186 83 Y CA -0.118 58.012 58.100 0.049 0.000 1.467 83 Y CB 0.229 38.605 38.460 -0.138 0.000 1.262 83 Y HN 0.241 nan 8.280 nan 0.000 0.550 84 I N 5.809 126.061 120.570 -0.531 0.000 2.648 84 I HA 0.374 4.542 4.170 -0.002 0.000 0.304 84 I C -0.727 175.047 176.117 -0.571 0.000 1.009 84 I CA -0.934 60.119 61.300 -0.412 0.000 1.114 84 I CB 2.020 39.803 38.000 -0.363 0.000 1.293 84 I HN 0.642 nan 8.210 nan 0.000 0.449 85 E N 3.522 123.658 120.200 -0.107 0.000 2.278 85 E HA 0.726 5.074 4.350 -0.002 0.000 0.272 85 E C -1.740 175.022 176.600 0.269 0.000 0.890 85 E CA -0.528 55.935 56.400 0.106 0.000 0.770 85 E CB 2.167 32.065 29.700 0.330 0.000 1.212 85 E HN 0.714 nan 8.360 nan 0.000 0.415 86 A N 3.528 126.486 122.820 0.230 0.000 2.527 86 A HA 0.828 5.147 4.320 -0.002 0.000 0.293 86 A C -1.236 176.512 177.584 0.274 0.000 1.117 86 A CA -0.610 51.559 52.037 0.220 0.000 0.723 86 A CB 2.041 21.088 19.000 0.077 0.000 1.313 86 A HN 0.539 nan 8.150 nan 0.000 0.411 87 E N -0.438 119.887 120.200 0.210 0.000 2.335 87 E HA 0.524 4.872 4.350 -0.002 0.000 0.280 87 E C -1.865 174.786 176.600 0.084 0.000 0.918 87 E CA -0.333 56.188 56.400 0.201 0.000 0.765 87 E CB 2.110 32.033 29.700 0.372 0.000 1.218 87 E HN 0.498 nan 8.360 nan 0.000 0.425 88 V N 5.480 125.437 119.914 0.071 0.000 2.407 88 V HA 0.532 4.651 4.120 -0.002 0.000 0.278 88 V C 0.333 176.448 176.094 0.036 0.000 1.037 88 V CA -0.401 61.918 62.300 0.032 0.000 0.900 88 V CB 0.445 32.288 31.823 0.032 0.000 0.983 88 V HN 0.628 nan 8.190 nan 0.000 0.459 89 I N 3.260 123.837 120.570 0.011 0.000 2.892 89 I HA 0.619 4.788 4.170 -0.002 0.000 0.306 89 I C -1.792 174.328 176.117 0.006 0.000 1.078 89 I CA -2.324 58.987 61.300 0.018 0.000 1.032 89 I CB 2.473 40.487 38.000 0.024 0.000 1.229 89 I HN 0.328 nan 8.210 nan 0.000 0.435 90 P HA -0.007 nan 4.420 nan 0.000 0.215 90 P C 0.341 177.654 177.300 0.021 0.000 1.157 90 P CA 1.341 64.449 63.100 0.014 0.000 0.863 90 P CB 0.279 31.985 31.700 0.009 0.000 0.787 91 A N -0.970 121.861 122.820 0.018 0.000 2.604 91 A HA 0.342 4.660 4.320 -0.002 0.000 0.295 91 A C -1.034 176.562 177.584 0.020 0.000 1.067 91 A CA -0.683 51.373 52.037 0.031 0.000 0.683 91 A CB 0.676 19.698 19.000 0.036 0.000 1.281 91 A HN -0.073 nan 8.150 nan 0.000 0.407 92 E N 1.908 122.125 120.200 0.028 0.000 2.059 92 E HA 0.291 4.640 4.350 -0.002 0.000 0.262 92 E C 0.070 176.687 176.600 0.027 0.000 1.230 92 E CA 0.473 56.881 56.400 0.014 0.000 0.951 92 E CB 0.026 29.740 29.700 0.023 0.000 1.038 92 E HN 0.626 nan 8.360 nan 0.000 0.425 93 T N -1.277 113.296 114.554 0.032 0.000 2.907 93 T HA 0.406 4.754 4.350 -0.002 0.000 0.292 93 T C 1.203 175.940 174.700 0.061 0.000 1.043 93 T CA -0.584 61.540 62.100 0.040 0.000 1.003 93 T CB 1.849 70.736 68.868 0.032 0.000 1.084 93 T HN 0.239 nan 8.240 nan 0.000 0.483 94 G N 0.661 109.501 108.800 0.067 0.000 2.450 94 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.220 94 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.220 94 G C 1.139 176.097 174.900 0.096 0.000 1.130 94 G CA 0.844 46.000 45.100 0.093 0.000 0.760 94 G HN 0.736 nan 8.290 nan 0.000 0.557 95 Q N 0.422 120.265 119.800 0.072 0.000 2.061 95 Q HA -0.055 4.283 4.340 -0.002 0.000 0.204 95 Q C 2.532 178.597 176.000 0.109 0.000 0.984 95 Q CA 1.501 57.345 55.803 0.068 0.000 0.846 95 Q CB -0.180 28.575 28.738 0.028 0.000 0.902 95 Q HN 0.389 nan 8.270 nan 0.000 0.421 96 E N -0.206 120.057 120.200 0.104 0.000 2.106 96 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 96 E C 2.038 178.768 176.600 0.217 0.000 0.984 96 E CA 1.469 57.962 56.400 0.155 0.000 0.806 96 E CB -0.212 29.548 29.700 0.100 0.000 0.750 96 E HN 0.398 nan 8.360 nan 0.000 0.458 97 T N 1.334 115.989 114.554 0.168 0.000 2.777 97 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 97 T C 2.009 176.836 174.700 0.213 0.000 1.040 97 T CA 1.328 63.543 62.100 0.192 0.000 1.141 97 T CB -0.167 68.827 68.868 0.209 0.000 0.868 97 T HN 0.247 nan 8.240 nan 0.000 0.444 98 A N 0.690 123.616 122.820 0.176 0.000 1.902 98 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 98 A C 2.113 179.799 177.584 0.170 0.000 1.181 98 A CA 1.513 53.636 52.037 0.143 0.000 0.623 98 A CB -1.053 18.021 19.000 0.123 0.000 0.818 98 A HN 0.542 nan 8.150 nan 0.000 0.443 99 Y N -0.891 119.456 120.300 0.077 0.000 2.145 99 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 99 Y C 2.013 177.957 175.900 0.073 0.000 1.145 99 Y CA 1.767 59.898 58.100 0.053 0.000 1.148 99 Y CB -0.656 37.835 38.460 0.052 0.000 0.981 99 Y HN 0.342 nan 8.280 nan 0.000 0.507 100 F N -0.052 119.894 119.950 -0.005 0.000 2.134 100 F HA -0.230 4.296 4.527 -0.002 0.000 0.299 100 F C 2.032 177.761 175.800 -0.118 0.000 1.097 100 F CA 1.667 59.616 58.000 -0.084 0.000 1.264 100 F CB -0.528 38.488 39.000 0.026 0.000 1.001 100 F HN 0.031 nan 8.300 nan 0.000 0.479 101 L N -0.652 120.665 121.223 0.157 0.000 2.042 101 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 101 L C 2.393 179.202 176.870 -0.101 0.000 1.076 101 L CA 0.826 55.684 54.840 0.031 0.000 0.749 101 L CB -0.763 41.308 42.059 0.020 0.000 0.893 101 L HN 0.227 nan 8.230 nan 0.000 0.432 102 L N -0.072 121.085 121.223 -0.110 0.000 2.046 102 L HA -0.213 4.125 4.340 -0.002 0.000 0.208 102 L C 2.494 179.231 176.870 -0.223 0.000 1.077 102 L CA 1.827 56.594 54.840 -0.123 0.000 0.747 102 L CB -0.436 41.546 42.059 -0.127 0.000 0.896 102 L HN 0.098 nan 8.230 nan 0.000 0.432 103 K N -1.218 118.950 120.400 -0.387 0.000 2.057 103 K HA -0.183 4.135 4.320 -0.002 0.000 0.207 103 K C 1.983 178.358 176.600 -0.375 0.000 1.049 103 K CA 1.421 57.454 56.287 -0.425 0.000 0.931 103 K CB -0.390 31.762 32.500 -0.580 0.000 0.714 103 K HN 0.156 nan 8.250 nan 0.000 0.440 104 L N 0.895 121.864 121.223 -0.424 0.000 2.083 104 L HA -0.117 4.222 4.340 -0.002 0.000 0.209 104 L C 2.157 178.876 176.870 -0.251 0.000 1.083 104 L CA 1.639 56.262 54.840 -0.361 0.000 0.752 104 L CB -0.491 41.308 42.059 -0.433 0.000 0.899 104 L HN 0.136 nan 8.230 nan 0.000 0.433 105 A N -0.825 121.876 122.820 -0.199 0.000 1.969 105 A HA -0.025 4.293 4.320 -0.002 0.000 0.218 105 A C 2.216 179.742 177.584 -0.096 0.000 1.169 105 A CA 1.308 53.278 52.037 -0.113 0.000 0.635 105 A CB -1.332 17.635 19.000 -0.055 0.000 0.810 105 A HN 0.503 nan 8.150 nan 0.000 0.445 106 G N -1.345 107.381 108.800 -0.124 0.000 2.744 106 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.211 106 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.211 106 G C 1.538 176.317 174.900 -0.203 0.000 1.143 106 G CA 0.735 45.764 45.100 -0.119 0.000 0.788 106 G HN 0.539 nan 8.290 nan 0.000 0.534 107 R N -1.525 118.794 120.500 -0.301 0.000 2.142 107 R HA 0.222 4.560 4.340 -0.002 0.000 0.204 107 R C -0.039 175.854 176.300 -0.678 0.000 1.059 107 R CA -0.042 55.721 56.100 -0.562 0.000 1.055 107 R CB 0.300 30.176 30.300 -0.707 0.000 0.976 107 R HN 0.336 nan 8.270 nan 0.000 0.483 108 W N 0.114 121.361 121.300 -0.089 0.000 2.820 108 W HA 0.442 5.099 4.660 -0.005 0.000 0.350 108 W C -2.311 174.214 176.519 0.011 0.000 1.116 108 W CA -2.620 54.721 57.345 -0.005 0.000 1.146 108 W CB 0.916 30.454 29.460 0.131 0.000 1.433 108 W HN -0.139 nan 8.180 nan 0.000 0.561 109 P HA 0.112 nan 4.420 nan 0.000 0.247 109 P C -0.583 176.881 177.300 0.273 0.000 1.756 109 P CA 0.001 63.230 63.100 0.215 0.000 1.117 109 P CB -0.076 31.735 31.700 0.185 0.000 1.869 110 V N 4.184 124.212 119.914 0.189 0.000 2.427 110 V HA 0.100 4.218 4.120 -0.002 0.000 0.268 110 V C 1.419 177.600 176.094 0.145 0.000 1.046 110 V CA 0.434 62.840 62.300 0.178 0.000 0.970 110 V CB 0.926 32.708 31.823 -0.068 0.000 1.001 110 V HN 0.398 nan 8.190 nan 0.000 0.476 111 K N 2.347 122.871 120.400 0.207 0.000 2.240 111 K HA 0.157 4.476 4.320 -0.002 0.000 0.202 111 K C 0.637 177.324 176.600 0.145 0.000 1.053 111 K CA 0.810 57.180 56.287 0.138 0.000 0.973 111 K CB 0.582 33.157 32.500 0.125 0.000 0.924 111 K HN 0.791 nan 8.250 nan 0.000 0.477 112 T N -0.536 114.147 114.554 0.215 0.000 2.893 112 T HA 0.553 4.902 4.350 -0.002 0.000 0.293 112 T C -0.521 174.370 174.700 0.319 0.000 1.027 112 T CA -0.971 61.263 62.100 0.225 0.000 0.988 112 T CB 1.906 70.905 68.868 0.220 0.000 1.043 112 T HN -0.060 nan 8.240 nan 0.000 0.461 113 V N -0.040 120.045 119.914 0.285 0.000 2.656 113 V HA 0.688 4.807 4.120 -0.002 0.000 0.307 113 V C -0.603 175.743 176.094 0.420 0.000 1.051 113 V CA -0.800 61.716 62.300 0.360 0.000 0.893 113 V CB 1.603 33.554 31.823 0.212 0.000 0.999 113 V HN 1.223 nan 8.190 nan 0.000 0.426 114 H N 1.981 121.219 119.070 0.280 0.000 2.731 114 H HA 0.772 5.327 4.556 -0.002 0.000 0.368 114 H C -1.208 174.137 175.328 0.027 0.000 1.168 114 H CA 0.044 56.112 56.048 0.032 0.000 1.181 114 H CB 2.651 32.078 29.762 -0.560 0.000 1.743 114 H HN 0.927 nan 8.280 nan 0.000 0.547 115 T N 0.984 115.026 114.554 -0.853 0.000 2.841 115 T HA 0.140 4.489 4.350 -0.002 0.000 0.296 115 T C -0.486 173.712 174.700 -0.837 0.000 1.166 115 T CA -0.577 61.118 62.100 -0.675 0.000 1.007 115 T CB 1.409 69.832 68.868 -0.741 0.000 1.253 115 T HN 0.642 nan 8.240 nan 0.000 0.511 116 D N 1.392 121.514 120.400 -0.463 0.000 2.369 116 D HA 0.228 4.867 4.640 -0.002 0.000 0.211 116 D C 0.038 176.195 176.300 -0.238 0.000 1.077 116 D CA 0.321 54.142 54.000 -0.298 0.000 0.842 116 D CB 0.118 40.821 40.800 -0.161 0.000 0.947 116 D HN 0.519 nan 8.370 nan 0.000 0.509 117 N N -0.526 117.992 118.700 -0.303 0.000 2.640 117 N HA 0.205 4.944 4.740 -0.002 0.000 0.262 117 N C 1.098 176.418 175.510 -0.316 0.000 1.174 117 N CA -0.281 52.625 53.050 -0.241 0.000 0.791 117 N CB 0.844 39.213 38.487 -0.196 0.000 1.279 117 N HN -0.073 nan 8.380 nan 0.000 0.535 118 G N 0.685 109.340 108.800 -0.242 0.000 2.475 118 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.220 118 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.220 118 G C 1.482 176.281 174.900 -0.168 0.000 1.125 118 G CA 1.353 46.327 45.100 -0.210 0.000 0.755 118 G HN 0.623 nan 8.290 nan 0.000 0.565 119 S N 1.028 116.652 115.700 -0.127 0.000 2.465 119 S HA -0.131 4.338 4.470 -0.002 0.000 0.241 119 S C 2.005 176.554 174.600 -0.085 0.000 1.000 119 S CA 1.255 59.412 58.200 -0.072 0.000 0.964 119 S CB -0.345 62.823 63.200 -0.054 0.000 0.763 119 S HN 0.321 nan 8.310 nan 0.000 0.512 120 N N 1.214 119.782 118.700 -0.219 0.000 2.289 120 N HA 0.013 4.752 4.740 -0.002 0.000 0.184 120 N C 0.074 175.579 175.510 -0.008 0.000 1.016 120 N CA 0.966 53.863 53.050 -0.254 0.000 0.872 120 N CB -0.383 37.742 38.487 -0.604 0.000 0.973 120 N HN 0.506 nan 8.380 nan 0.000 0.433 121 F N -0.550 119.399 119.950 -0.002 0.000 2.708 121 F HA 0.266 4.791 4.527 -0.002 0.000 0.300 121 F C 1.604 177.419 175.800 0.026 0.000 1.118 121 F CA -0.417 57.594 58.000 0.019 0.000 1.307 121 F CB -0.769 38.245 39.000 0.023 0.000 0.986 121 F HN -0.074 nan 8.300 nan 0.000 0.522 122 T N -3.556 111.100 114.554 0.171 0.000 3.065 122 T HA 0.050 4.398 4.350 -0.002 0.000 0.252 122 T C 1.072 175.826 174.700 0.090 0.000 1.099 122 T CA 0.329 62.495 62.100 0.110 0.000 1.063 122 T CB -0.391 68.515 68.868 0.063 0.000 0.948 122 T HN 0.140 nan 8.240 nan 0.000 0.506 123 S N 2.170 117.929 115.700 0.098 0.000 2.579 123 S HA 0.169 4.638 4.470 -0.002 0.000 0.275 123 S C 1.559 176.200 174.600 0.069 0.000 1.345 123 S CA 0.018 58.262 58.200 0.074 0.000 1.031 123 S CB 0.974 64.219 63.200 0.076 0.000 0.892 123 S HN 0.501 nan 8.310 nan 0.000 0.529 124 T N -0.414 114.168 114.554 0.047 0.000 2.915 124 T HA -0.100 4.249 4.350 -0.002 0.000 0.269 124 T C 1.703 176.431 174.700 0.048 0.000 1.071 124 T CA 1.450 63.571 62.100 0.036 0.000 1.132 124 T CB -1.278 67.598 68.868 0.013 0.000 0.878 124 T HN 0.683 nan 8.240 nan 0.000 0.479 125 T N 2.100 116.686 114.554 0.054 0.000 2.708 125 T HA -0.069 4.280 4.350 -0.002 0.000 0.266 125 T C 2.141 176.890 174.700 0.083 0.000 1.037 125 T CA 1.300 63.438 62.100 0.063 0.000 1.146 125 T CB -0.671 68.233 68.868 0.061 0.000 0.865 125 T HN 0.255 nan 8.240 nan 0.000 0.435 126 V N 1.590 121.558 119.914 0.089 0.000 2.270 126 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 126 V C 2.489 178.623 176.094 0.067 0.000 1.043 126 V CA 1.593 63.940 62.300 0.079 0.000 1.014 126 V CB -0.521 31.371 31.823 0.115 0.000 0.645 126 V HN 0.463 nan 8.190 nan 0.000 0.447 127 K N 0.330 120.779 120.400 0.081 0.000 2.113 127 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 127 K C 2.246 178.942 176.600 0.161 0.000 1.047 127 K CA 1.574 57.920 56.287 0.097 0.000 0.928 127 K CB -0.437 32.111 32.500 0.078 0.000 0.716 127 K HN 0.501 nan 8.250 nan 0.000 0.446 128 A N 1.441 124.351 122.820 0.151 0.000 1.898 128 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 128 A C 2.375 180.166 177.584 0.344 0.000 1.181 128 A CA 1.708 53.885 52.037 0.233 0.000 0.620 128 A CB -0.582 18.500 19.000 0.137 0.000 0.819 128 A HN 0.330 nan 8.150 nan 0.000 0.442 129 A N -0.969 121.979 122.820 0.213 0.000 1.898 129 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 129 A C 2.305 180.011 177.584 0.203 0.000 1.181 129 A CA 1.634 53.786 52.037 0.193 0.000 0.620 129 A CB -1.259 17.804 19.000 0.104 0.000 0.819 129 A HN 0.583 nan 8.150 nan 0.000 0.442 130 C N -2.560 116.825 119.300 0.141 0.000 2.429 130 C HA -0.128 4.331 4.460 -0.002 0.000 0.277 130 C C 2.360 177.440 174.990 0.149 0.000 1.262 130 C CA 0.633 59.706 59.018 0.092 0.000 1.733 130 C CB -1.584 26.172 27.740 0.027 0.000 2.010 130 C HN 0.881 nan 8.230 nan 0.000 0.483 131 W N 0.132 121.472 121.300 0.067 0.000 2.333 131 W HA -0.197 4.463 4.660 -0.001 0.000 0.316 131 W C 2.469 179.036 176.519 0.080 0.000 1.215 131 W CA 1.721 59.105 57.345 0.065 0.000 1.278 131 W CB -0.869 28.637 29.460 0.078 0.000 1.154 131 W HN 0.491 nan 8.180 nan 0.000 0.486 132 W N 1.167 122.335 121.300 -0.220 0.000 2.335 132 W HA -0.182 4.477 4.660 -0.002 0.000 0.311 132 W C 2.367 178.658 176.519 -0.380 0.000 1.213 132 W CA 3.489 60.505 57.345 -0.548 0.000 1.274 132 W CB -0.789 28.596 29.460 -0.125 0.000 1.148 132 W HN -0.009 nan 8.180 nan 0.000 0.498 133 A N -0.162 122.659 122.820 0.002 0.000 2.206 133 A HA 0.308 4.626 4.320 -0.002 0.000 0.211 133 A C 1.587 179.047 177.584 -0.207 0.000 1.158 133 A CA 1.072 53.049 52.037 -0.100 0.000 0.761 133 A CB -1.213 17.844 19.000 0.094 0.000 0.801 133 A HN 0.924 nan 8.150 nan 0.000 0.473 134 G N -0.563 108.100 108.800 -0.229 0.000 2.256 134 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.272 134 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.272 134 G C -0.139 174.718 174.900 -0.071 0.000 1.076 134 G CA 0.371 45.363 45.100 -0.180 0.000 0.882 134 G HN 0.489 nan 8.290 nan 0.000 0.497 135 I N -0.189 120.363 120.570 -0.029 0.000 2.412 135 I HA 0.499 4.668 4.170 -0.002 0.000 0.296 135 I C 0.316 176.448 176.117 0.026 0.000 0.987 135 I CA -0.918 60.385 61.300 0.005 0.000 1.180 135 I CB 1.652 39.645 38.000 -0.012 0.000 1.340 135 I HN -0.132 nan 8.210 nan 0.000 0.455 136 K N 4.401 124.832 120.400 0.052 0.000 2.238 136 K HA 0.476 4.794 4.320 -0.002 0.000 0.239 136 K C -0.743 175.912 176.600 0.091 0.000 0.987 136 K CA -0.779 55.549 56.287 0.070 0.000 0.857 136 K CB 1.999 34.545 32.500 0.076 0.000 1.154 136 K HN 0.551 nan 8.250 nan 0.000 0.439 137 Q N 0.829 120.696 119.800 0.111 0.000 2.249 137 Q HA 0.285 4.623 4.340 -0.002 0.000 0.226 137 Q C -0.781 175.340 176.000 0.201 0.000 0.983 137 Q CA 0.379 56.281 55.803 0.165 0.000 0.930 137 Q CB 0.697 29.548 28.738 0.188 0.000 1.193 137 Q HN 0.712 nan 8.270 nan 0.000 0.508 138 E N 1.626 121.987 120.200 0.269 0.000 2.811 138 E HA -0.219 4.130 4.350 -0.002 0.000 0.150 138 E C -0.313 176.456 176.600 0.282 0.000 1.823 138 E CA 0.711 57.283 56.400 0.285 0.000 0.661 138 E CB -2.259 27.573 29.700 0.220 0.000 1.086 138 E HN 0.658 nan 8.360 nan 0.000 0.354 139 F N -2.447 117.585 119.950 0.137 0.000 3.108 139 F HA -0.240 4.286 4.527 -0.000 0.000 0.283 139 F C 1.635 177.445 175.800 0.017 0.000 0.834 139 F CA 2.221 60.236 58.000 0.025 0.000 0.990 139 F CB -1.649 37.255 39.000 -0.160 0.000 1.229 139 F HN 1.370 nan 8.300 nan 0.000 0.461 155 N N 2.935 121.616 118.700 -0.032 0.000 2.096 155 N HA -0.236 4.503 4.740 -0.002 0.000 0.195 155 N C 1.649 177.154 175.510 -0.009 0.000 1.017 155 N CA 2.672 55.706 53.050 -0.027 0.000 0.870 155 N CB -0.239 38.236 38.487 -0.021 0.000 1.024 155 N HN 0.670 nan 8.380 nan 0.000 0.434 156 K N 0.328 120.732 120.400 0.006 0.000 2.025 156 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 156 K C 1.960 178.574 176.600 0.024 0.000 1.049 156 K CA 1.395 57.691 56.287 0.015 0.000 0.933 156 K CB -0.207 32.304 32.500 0.019 0.000 0.714 156 K HN 0.052 nan 8.250 nan 0.000 0.438 157 E N 1.400 121.621 120.200 0.035 0.000 2.051 157 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 157 E C 2.000 178.634 176.600 0.057 0.000 0.991 157 E CA 1.001 57.437 56.400 0.059 0.000 0.799 157 E CB -0.308 29.453 29.700 0.101 0.000 0.748 157 E HN 0.295 nan 8.360 nan 0.000 0.449 158 L N 0.649 121.887 121.223 0.024 0.000 2.012 158 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 158 L C 2.243 179.124 176.870 0.018 0.000 1.073 158 L CA 2.119 56.961 54.840 0.004 0.000 0.748 158 L CB -0.872 41.147 42.059 -0.067 0.000 0.891 158 L HN 0.197 nan 8.230 nan 0.000 0.431 159 K N 0.359 120.767 120.400 0.012 0.000 2.097 159 K HA -0.218 4.101 4.320 -0.002 0.000 0.206 159 K C 2.170 178.785 176.600 0.025 0.000 1.049 159 K CA 1.470 57.766 56.287 0.016 0.000 0.933 159 K CB -0.190 32.319 32.500 0.014 0.000 0.717 159 K HN 0.159 nan 8.250 nan 0.000 0.442 160 K N 0.489 120.907 120.400 0.030 0.000 2.001 160 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 160 K C 2.029 178.652 176.600 0.039 0.000 1.048 160 K CA 1.710 58.017 56.287 0.033 0.000 0.932 160 K CB -0.237 32.285 32.500 0.036 0.000 0.715 160 K HN 0.196 nan 8.250 nan 0.000 0.437 161 I N 1.335 121.936 120.570 0.050 0.000 2.208 161 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 161 I C 2.388 178.535 176.117 0.049 0.000 1.097 161 I CA 1.170 62.506 61.300 0.059 0.000 1.363 161 I CB -0.293 37.758 38.000 0.086 0.000 1.051 161 I HN 0.171 nan 8.210 nan 0.000 0.413 162 I N 0.895 121.491 120.570 0.043 0.000 2.163 162 I HA -0.244 3.924 4.170 -0.002 0.000 0.243 162 I C 2.745 178.879 176.117 0.030 0.000 1.085 162 I CA 1.781 63.102 61.300 0.037 0.000 1.347 162 I CB -1.042 36.976 38.000 0.031 0.000 1.044 162 I HN 0.294 nan 8.210 nan 0.000 0.408 163 G N 0.085 108.902 108.800 0.027 0.000 2.442 163 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 163 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 163 G C 1.561 176.473 174.900 0.020 0.000 1.141 163 G CA 0.549 45.662 45.100 0.022 0.000 0.763 163 G HN 0.449 nan 8.290 nan 0.000 0.554 164 Q N -0.219 119.596 119.800 0.025 0.000 2.079 164 Q HA -0.040 4.299 4.340 -0.002 0.000 0.200 164 Q C 2.825 178.837 176.000 0.020 0.000 0.974 164 Q CA 1.700 57.517 55.803 0.023 0.000 0.840 164 Q CB -0.239 28.517 28.738 0.030 0.000 0.898 164 Q HN 0.569 nan 8.270 nan 0.000 0.430 165 V N -2.205 117.723 119.914 0.024 0.000 3.406 165 V HA 0.069 4.188 4.120 -0.002 0.000 0.263 165 V C 1.866 177.966 176.094 0.010 0.000 1.172 165 V CA 0.499 62.810 62.300 0.018 0.000 1.140 165 V CB -0.275 31.563 31.823 0.025 0.000 0.784 165 V HN 0.173 nan 8.190 nan 0.000 0.467 166 R N 1.062 121.570 120.500 0.012 0.000 2.185 166 R HA -0.245 4.093 4.340 -0.002 0.000 0.247 166 R C 1.914 178.211 176.300 -0.006 0.000 1.159 166 R CA 2.213 58.317 56.100 0.006 0.000 0.988 166 R CB -0.593 29.713 30.300 0.010 0.000 0.871 166 R HN 0.830 nan 8.270 nan 0.000 0.458 167 D N -0.178 120.218 120.400 -0.006 0.000 2.103 167 D HA -0.177 4.461 4.640 -0.002 0.000 0.199 167 D C 1.931 178.219 176.300 -0.020 0.000 0.978 167 D CA 1.088 55.080 54.000 -0.014 0.000 0.829 167 D CB 0.045 40.840 40.800 -0.008 0.000 0.981 167 D HN 0.151 nan 8.370 nan 0.000 0.464 168 Q N -0.391 119.400 119.800 -0.016 0.000 2.224 168 Q HA 0.020 4.358 4.340 -0.002 0.000 0.203 168 Q C -0.024 175.961 176.000 -0.026 0.000 0.970 168 Q CA 0.762 56.553 55.803 -0.020 0.000 0.865 168 Q CB -0.084 28.643 28.738 -0.018 0.000 0.922 168 Q HN 0.321 nan 8.270 nan 0.000 0.445 169 A N 0.063 122.870 122.820 -0.021 0.000 2.328 169 A HA 0.433 4.752 4.320 -0.002 0.000 0.284 169 A C 0.566 178.115 177.584 -0.058 0.000 1.160 169 A CA 0.381 52.407 52.037 -0.019 0.000 0.818 169 A CB 0.699 19.703 19.000 0.007 0.000 1.087 169 A HN 0.483 nan 8.150 nan 0.000 0.504 170 E N 1.448 121.590 120.200 -0.097 0.000 2.427 170 E HA 0.173 4.522 4.350 -0.002 0.000 0.196 170 E C 0.228 176.484 176.600 -0.572 0.000 1.028 170 E CA 1.638 57.863 56.400 -0.292 0.000 0.864 170 E CB -0.398 29.118 29.700 -0.307 0.000 0.813 170 E HN 0.928 nan 8.360 nan 0.000 0.514 171 H N -3.597 115.476 119.070 0.006 0.000 3.008 171 H HA 0.466 5.021 4.556 -0.002 0.000 0.354 171 H C 0.553 175.888 175.328 0.012 0.000 1.252 171 H CA -0.689 55.364 56.048 0.010 0.000 1.117 171 H CB 1.630 31.398 29.762 0.011 0.000 1.857 171 H HN 0.058 nan 8.280 nan 0.000 0.547 172 L N 1.398 122.711 121.223 0.150 0.000 2.012 172 L HA -0.109 4.229 4.340 -0.002 0.000 0.210 172 L C 1.717 178.637 176.870 0.083 0.000 1.073 172 L CA 1.883 56.775 54.840 0.087 0.000 0.748 172 L CB -0.496 41.603 42.059 0.067 0.000 0.891 172 L HN 0.567 nan 8.230 nan 0.000 0.431 173 K N -1.161 119.294 120.400 0.092 0.000 2.034 173 K HA -0.225 4.094 4.320 -0.002 0.000 0.214 173 K C 1.850 178.494 176.600 0.074 0.000 1.051 173 K CA 2.400 58.728 56.287 0.069 0.000 0.931 173 K CB -0.798 31.730 32.500 0.045 0.000 0.715 173 K HN 0.445 nan 8.250 nan 0.000 0.446 174 T N 1.020 115.629 114.554 0.092 0.000 2.708 174 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 174 T C 2.078 176.811 174.700 0.054 0.000 1.037 174 T CA 1.418 63.562 62.100 0.073 0.000 1.146 174 T CB -0.397 68.524 68.868 0.088 0.000 0.865 174 T HN 0.374 nan 8.240 nan 0.000 0.435 175 A N 1.103 123.956 122.820 0.054 0.000 1.908 175 A HA -0.069 4.249 4.320 -0.002 0.000 0.218 175 A C 2.617 180.231 177.584 0.050 0.000 1.181 175 A CA 1.502 53.564 52.037 0.042 0.000 0.627 175 A CB -1.104 17.918 19.000 0.036 0.000 0.818 175 A HN 0.362 nan 8.150 nan 0.000 0.445 176 V N 0.054 120.000 119.914 0.054 0.000 2.295 176 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 176 V C 2.654 178.792 176.094 0.072 0.000 1.049 176 V CA 2.009 64.342 62.300 0.055 0.000 1.024 176 V CB -0.738 31.115 31.823 0.049 0.000 0.648 176 V HN 0.560 nan 8.190 nan 0.000 0.447 177 Q N -0.928 118.919 119.800 0.079 0.000 2.224 177 Q HA -0.029 4.310 4.340 -0.002 0.000 0.203 177 Q C 2.102 178.175 176.000 0.122 0.000 0.970 177 Q CA 1.351 57.215 55.803 0.102 0.000 0.865 177 Q CB -0.362 28.432 28.738 0.092 0.000 0.922 177 Q HN 0.602 nan 8.270 nan 0.000 0.445 178 M N -0.238 119.409 119.600 0.078 0.000 2.200 178 M HA -0.050 4.428 4.480 -0.002 0.000 0.265 178 M C 2.197 178.581 176.300 0.139 0.000 1.066 178 M CA 1.369 56.705 55.300 0.060 0.000 1.127 178 M CB -0.277 32.327 32.600 0.007 0.000 1.379 178 M HN 0.154 nan 8.290 nan 0.000 0.420 179 A N -0.172 122.718 122.820 0.116 0.000 1.930 179 A HA -0.079 4.239 4.320 -0.002 0.000 0.217 179 A C 2.209 179.890 177.584 0.162 0.000 1.175 179 A CA 1.377 53.488 52.037 0.125 0.000 0.627 179 A CB -0.884 18.164 19.000 0.080 0.000 0.815 179 A HN 0.284 nan 8.150 nan 0.000 0.443 180 V N -1.159 118.842 119.914 0.145 0.000 2.358 180 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 180 V C 2.246 178.465 176.094 0.208 0.000 1.047 180 V CA 2.069 64.447 62.300 0.130 0.000 1.035 180 V CB -0.959 30.920 31.823 0.094 0.000 0.658 180 V HN 0.635 nan 8.190 nan 0.000 0.452 181 F N 0.680 120.679 119.950 0.083 0.000 2.069 181 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 181 F C 2.161 178.012 175.800 0.085 0.000 1.113 181 F CA 1.849 59.900 58.000 0.086 0.000 1.214 181 F CB -0.324 38.718 39.000 0.069 0.000 0.978 181 F HN 0.036 nan 8.300 nan 0.000 0.474 182 I N -0.274 120.566 120.570 0.449 0.000 2.127 182 I HA -0.396 3.773 4.170 -0.002 0.000 0.241 182 I C 2.718 178.916 176.117 0.136 0.000 1.075 182 I CA 1.923 63.394 61.300 0.285 0.000 1.334 182 I CB -0.907 37.231 38.000 0.230 0.000 1.040 182 I HN 0.332 nan 8.210 nan 0.000 0.405 183 H N 1.619 120.729 119.070 0.067 0.000 2.319 183 H HA -0.171 4.383 4.556 -0.002 0.000 0.299 183 H C 1.830 177.157 175.328 -0.001 0.000 1.092 183 H CA 1.950 58.014 56.048 0.028 0.000 1.302 183 H CB -0.076 29.698 29.762 0.019 0.000 1.373 183 H HN 0.306 nan 8.280 nan 0.000 0.497 184 N N 0.679 119.445 118.700 0.111 0.000 2.331 184 N HA -0.083 4.655 4.740 -0.002 0.000 0.180 184 N C 1.711 177.173 175.510 -0.079 0.000 1.019 184 N CA 0.775 53.855 53.050 0.051 0.000 0.881 184 N CB -0.028 38.521 38.487 0.104 0.000 0.972 184 N HN 0.270 nan 8.380 nan 0.000 0.435 185 K N 0.714 121.019 120.400 -0.159 0.000 2.323 185 K HA 0.165 4.484 4.320 -0.002 0.000 0.197 185 K C 0.143 176.674 176.600 -0.115 0.000 1.043 185 K CA 0.233 56.402 56.287 -0.197 0.000 0.997 185 K CB 0.288 32.573 32.500 -0.358 0.000 0.807 185 K HN 0.032 nan 8.250 nan 0.000 0.497 186 K N 2.058 122.400 120.400 -0.097 0.000 2.366 186 K HA 0.011 4.330 4.320 -0.002 0.000 0.279 186 K C -0.339 176.218 176.600 -0.071 0.000 1.098 186 K CA 0.294 56.539 56.287 -0.071 0.000 1.087 186 K CB 0.255 32.709 32.500 -0.078 0.000 0.901 186 K HN 0.061 nan 8.250 nan 0.000 0.463 187 R N 2.125 122.601 120.500 -0.040 0.000 2.491 187 R HA 0.034 4.373 4.340 -0.002 0.000 0.283 187 R C 0.285 176.582 176.300 -0.005 0.000 1.072 187 R CA -0.069 56.023 56.100 -0.014 0.000 1.048 187 R CB 0.508 30.809 30.300 0.002 0.000 0.983 187 R HN 0.440 nan 8.270 nan 0.000 0.450 188 K N 2.009 122.414 120.400 0.008 0.000 2.336 188 K HA 0.132 4.451 4.320 -0.002 0.000 0.290 188 K C 0.572 177.180 176.600 0.012 0.000 1.067 188 K CA 0.183 56.471 56.287 0.003 0.000 0.962 188 K CB 0.204 32.706 32.500 0.003 0.000 1.008 188 K HN 0.816 nan 8.250 nan 0.000 0.467 189 G N 1.747 110.551 108.800 0.007 0.000 2.428 189 G HA2 0.462 4.421 3.960 -0.002 0.000 0.290 189 G HA3 0.462 4.421 3.960 -0.002 0.000 0.290 189 G C 0.664 175.567 174.900 0.006 0.000 0.996 189 G CA 0.723 45.828 45.100 0.009 0.000 1.406 189 G HN 1.333 nan 8.290 nan 0.000 0.445 190 G N -0.509 108.295 108.800 0.007 0.000 2.393 190 G HA2 0.587 4.545 3.960 -0.002 0.000 0.264 190 G HA3 0.587 4.545 3.960 -0.002 0.000 0.264 190 G C -0.347 174.549 174.900 -0.006 0.000 1.221 190 G CA -0.158 44.941 45.100 -0.002 0.000 0.912 190 G HN 1.308 nan 8.290 nan 0.000 0.483 191 I N 0.382 120.941 120.570 -0.018 0.000 2.517 191 I HA 0.572 4.741 4.170 -0.002 0.000 0.285 191 I C 1.749 177.834 176.117 -0.053 0.000 1.106 191 I CA 0.904 62.185 61.300 -0.032 0.000 1.402 191 I CB -0.158 37.821 38.000 -0.036 0.000 1.399 191 I HN 2.582 nan 8.210 nan 0.000 0.535 192 G N 4.216 112.975 108.800 -0.069 0.000 2.273 192 G HA2 0.071 4.030 3.960 -0.002 0.000 0.280 192 G HA3 0.071 4.030 3.960 -0.002 0.000 0.280 192 G C 0.759 175.610 174.900 -0.082 0.000 1.047 192 G CA 0.327 45.339 45.100 -0.147 0.000 0.869 192 G HN 2.634 nan 8.290 nan 0.000 0.502 193 G N -0.281 108.535 108.800 0.026 0.000 2.662 193 G HA2 0.324 4.283 3.960 -0.002 0.000 0.285 193 G HA3 0.324 4.283 3.960 -0.002 0.000 0.285 193 G C 0.141 175.189 174.900 0.247 0.000 0.672 193 G CA 0.071 45.227 45.100 0.093 0.000 2.098 193 G HN 0.371 nan 8.290 nan 0.000 0.538 194 Y N 0.557 120.841 120.300 -0.027 0.000 2.519 194 Y HA 0.560 5.108 4.550 -0.004 0.000 0.324 194 Y C 1.024 176.901 175.900 -0.038 0.000 1.214 194 Y CA -1.966 56.116 58.100 -0.029 0.000 1.260 194 Y CB 1.774 40.218 38.460 -0.027 0.000 1.311 194 Y HN 0.449 nan 8.280 nan 0.000 0.505 195 S N -0.265 115.462 115.700 0.046 0.000 2.651 195 S HA 0.622 5.091 4.470 -0.002 0.000 0.291 195 S C 0.851 175.460 174.600 0.014 0.000 1.141 195 S CA -0.301 57.889 58.200 -0.017 0.000 1.027 195 S CB 1.555 64.709 63.200 -0.077 0.000 1.043 195 S HN 0.785 nan 8.310 nan 0.000 0.530 196 A N 1.794 124.612 122.820 -0.003 0.000 1.940 196 A HA 0.082 4.400 4.320 -0.002 0.000 0.219 196 A C 2.125 179.771 177.584 0.103 0.000 1.176 196 A CA 1.889 53.963 52.037 0.062 0.000 0.631 196 A CB -1.778 17.276 19.000 0.090 0.000 0.814 196 A HN 1.167 nan 8.150 nan 0.000 0.446 197 G N -0.611 108.249 108.800 0.099 0.000 2.422 197 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 197 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 197 G C 1.446 176.341 174.900 -0.007 0.000 1.146 197 G CA 1.005 46.171 45.100 0.110 0.000 0.769 197 G HN 0.673 nan 8.290 nan 0.000 0.547 198 E N 0.053 120.220 120.200 -0.054 0.000 2.072 198 E HA -0.024 4.325 4.350 -0.002 0.000 0.190 198 E C 2.767 179.376 176.600 0.015 0.000 0.982 198 E CA 0.292 56.621 56.400 -0.117 0.000 0.803 198 E CB -0.086 29.378 29.700 -0.393 0.000 0.755 198 E HN 0.296 nan 8.360 nan 0.000 0.453 199 R N 0.667 121.222 120.500 0.091 0.000 2.083 199 R HA -0.144 4.195 4.340 -0.002 0.000 0.237 199 R C 2.550 178.845 176.300 -0.008 0.000 1.137 199 R CA 1.239 57.406 56.100 0.111 0.000 0.951 199 R CB -0.493 29.862 30.300 0.092 0.000 0.851 199 R HN 0.243 nan 8.270 nan 0.000 0.434 200 I N 0.706 121.199 120.570 -0.128 0.000 2.226 200 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 200 I C 1.936 177.890 176.117 -0.273 0.000 1.100 200 I CA 1.345 62.414 61.300 -0.385 0.000 1.374 200 I CB 0.037 37.512 38.000 -0.875 0.000 1.057 200 I HN -0.048 nan 8.210 nan 0.000 0.413 201 V N 1.219 121.055 119.914 -0.129 0.000 2.295 201 V HA -0.327 3.792 4.120 -0.002 0.000 0.246 201 V C 2.231 178.337 176.094 0.021 0.000 1.049 201 V CA 2.401 64.705 62.300 0.007 0.000 1.024 201 V CB -0.928 30.914 31.823 0.032 0.000 0.648 201 V HN 0.587 nan 8.190 nan 0.000 0.447 202 D N 0.231 120.652 120.400 0.035 0.000 2.078 202 D HA -0.179 4.460 4.640 -0.002 0.000 0.193 202 D C 2.010 178.329 176.300 0.033 0.000 0.990 202 D CA 1.731 55.770 54.000 0.064 0.000 0.827 202 D CB -0.247 40.635 40.800 0.138 0.000 0.975 202 D HN 0.389 nan 8.370 nan 0.000 0.451 203 I N 0.242 120.820 120.570 0.013 0.000 2.145 203 I HA -0.290 3.879 4.170 -0.002 0.000 0.244 203 I C 2.382 178.508 176.117 0.016 0.000 1.075 203 I CA 1.110 62.416 61.300 0.010 0.000 1.332 203 I CB -0.289 37.725 38.000 0.023 0.000 1.033 203 I HN 0.198 nan 8.210 nan 0.000 0.410 204 I N 0.263 120.836 120.570 0.004 0.000 2.500 204 I HA -0.169 3.999 4.170 -0.002 0.000 0.252 204 I C 2.736 178.884 176.117 0.051 0.000 1.142 204 I CA 0.869 62.194 61.300 0.043 0.000 1.451 204 I CB -0.418 37.629 38.000 0.078 0.000 1.093 204 I HN 0.147 nan 8.210 nan 0.000 0.430 205 A N 0.388 123.235 122.820 0.044 0.000 1.978 205 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 205 A C 1.984 179.585 177.584 0.029 0.000 1.170 205 A CA 1.908 53.968 52.037 0.038 0.000 0.636 205 A CB -1.044 17.978 19.000 0.037 0.000 0.810 205 A HN 0.380 nan 8.150 nan 0.000 0.448 206 T N 1.160 115.730 114.554 0.025 0.000 3.658 206 T HA 0.135 4.484 4.350 -0.002 0.000 0.250 206 T C -0.180 174.530 174.700 0.018 0.000 1.060 206 T CA 0.566 62.676 62.100 0.018 0.000 0.962 206 T CB -0.688 68.187 68.868 0.011 0.000 1.075 206 T HN 0.573 nan 8.240 nan 0.000 0.610 207 D N -0.821 119.593 120.400 0.023 0.000 2.845 207 D HA -0.237 4.401 4.640 -0.002 0.000 0.229 207 D C 1.365 177.680 176.300 0.024 0.000 1.170 207 D CA 0.942 54.956 54.000 0.023 0.000 0.717 207 D CB -1.977 38.831 40.800 0.014 0.000 1.073 207 D HN 0.591 nan 8.370 nan 0.000 0.424 208 I N -0.892 119.696 120.570 0.029 0.000 2.162 208 I HA 0.041 4.210 4.170 -0.002 0.000 0.238 208 I C 2.006 178.148 176.117 0.042 0.000 1.076 208 I CA 2.387 63.703 61.300 0.028 0.000 1.353 208 I CB -1.194 36.819 38.000 0.022 0.000 1.063 208 I HN 0.364 nan 8.210 nan 0.000 0.408 209 Q N 0.000 119.840 119.800 0.067 0.000 2.315 209 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 209 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 209 Q CB 0.000 28.830 28.738 0.153 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481