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 3lte_1_S DATA FIRST_RESID 66 DATA SEQUENCE QSKRILVVDD DQAMAAAIER VLKRDHWQVE IAHNGFDAGI KLSTFEPAIM DATA SEQUENCE TLDLSMPKLD GLDVIRSLRQ NKVANQPKIL VVSGLDKAKL QQAVTEGADD DATA SEQUENCE YLEKPFDNDA LLDRIHDLVN 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 66 Q HA 0.000 nan 4.340 nan 0.000 0.214 66 Q C 0.000 175.989 176.000 -0.019 0.000 1.003 66 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 66 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 67 S N 0.360 116.056 115.700 -0.006 0.000 2.752 67 S HA 0.636 5.106 4.470 0.000 0.000 0.284 67 S C -0.630 173.999 174.600 0.049 0.000 1.189 67 S CA -1.030 57.160 58.200 -0.017 0.000 0.835 67 S CB 1.382 64.541 63.200 -0.068 0.000 1.192 67 S HN 0.378 nan 8.310 nan 0.000 0.506 68 K N 0.258 120.680 120.400 0.038 0.000 2.576 68 K HA 0.275 4.595 4.320 0.000 0.000 0.209 68 K C -0.303 176.505 176.600 0.348 0.000 1.049 68 K CA -0.177 56.206 56.287 0.160 0.000 1.140 68 K CB 0.333 32.732 32.500 -0.168 0.000 0.871 68 K HN 0.352 nan 8.250 nan 0.000 0.479 69 R N 1.325 121.903 120.500 0.129 0.000 2.254 69 R HA 0.415 4.755 4.340 0.000 0.000 0.318 69 R C -0.214 176.138 176.300 0.086 0.000 1.031 69 R CA -0.105 55.986 56.100 -0.015 0.000 0.905 69 R CB 0.906 30.834 30.300 -0.620 0.000 1.050 69 R HN 0.034 nan 8.270 nan 0.000 0.456 70 I N 4.234 124.977 120.570 0.289 0.000 2.478 70 I HA 0.193 4.363 4.170 0.000 0.000 0.287 70 I C -0.940 175.368 176.117 0.320 0.000 1.042 70 I CA -1.141 60.266 61.300 0.179 0.000 1.067 70 I CB 1.958 39.944 38.000 -0.023 0.000 1.233 70 I HN 0.284 nan 8.210 nan 0.000 0.431 71 L N 8.326 129.691 121.223 0.236 0.000 2.265 71 L HA 0.478 4.818 4.340 0.000 0.000 0.288 71 L C -0.613 176.273 176.870 0.027 0.000 1.058 71 L CA -0.165 54.759 54.840 0.140 0.000 0.809 71 L CB 1.386 43.541 42.059 0.161 0.000 1.179 71 L HN 0.325 nan 8.230 nan 0.000 0.429 72 V N 6.432 126.338 119.914 -0.014 0.000 2.347 72 V HA 0.401 4.521 4.120 0.000 0.000 0.280 72 V C -0.282 175.798 176.094 -0.023 0.000 1.021 72 V CA -0.621 61.667 62.300 -0.020 0.000 0.847 72 V CB 1.490 33.304 31.823 -0.015 0.000 0.990 72 V HN 0.519 nan 8.190 nan 0.000 0.444 73 V N 4.408 124.318 119.914 -0.007 0.000 2.357 73 V HA 0.664 4.784 4.120 0.000 0.000 0.284 73 V C -0.577 175.539 176.094 0.036 0.000 1.018 73 V CA -0.216 62.087 62.300 0.005 0.000 0.841 73 V CB 1.474 33.298 31.823 0.002 0.000 0.991 73 V HN 0.938 nan 8.190 nan 0.000 0.437 74 D N 2.602 123.045 120.400 0.072 0.000 2.787 74 D HA 0.134 4.774 4.640 0.000 0.000 0.215 74 D C 0.283 176.687 176.300 0.173 0.000 1.246 74 D CA -0.341 53.719 54.000 0.100 0.000 0.798 74 D CB 2.150 43.006 40.800 0.094 0.000 1.649 74 D HN 0.586 nan 8.370 nan 0.000 0.507 75 D N 1.183 121.652 120.400 0.115 0.000 2.234 75 D HA -0.122 4.518 4.640 0.000 0.000 0.205 75 D C 0.286 176.576 176.300 -0.017 0.000 0.962 75 D CA 0.171 54.218 54.000 0.079 0.000 0.855 75 D CB 0.146 40.968 40.800 0.038 0.000 0.951 75 D HN 0.311 nan 8.370 nan 0.000 0.500 76 D N 1.280 121.689 120.400 0.015 0.000 2.342 76 D HA -0.018 4.622 4.640 0.000 0.000 0.260 76 D C 0.996 177.292 176.300 -0.007 0.000 1.278 76 D CA 0.040 54.032 54.000 -0.014 0.000 0.910 76 D CB 1.070 41.877 40.800 0.013 0.000 1.079 76 D HN 0.196 nan 8.370 nan 0.000 0.496 77 Q N 2.630 122.371 119.800 -0.099 0.000 2.119 77 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 77 Q C 1.943 177.956 176.000 0.022 0.000 0.972 77 Q CA 1.310 57.076 55.803 -0.062 0.000 0.847 77 Q CB 0.062 28.676 28.738 -0.206 0.000 0.903 77 Q HN 0.590 nan 8.270 nan 0.000 0.433 78 A N 0.972 123.790 122.820 -0.004 0.000 1.873 78 A HA -0.195 4.125 4.320 0.000 0.000 0.215 78 A C 2.070 179.666 177.584 0.019 0.000 1.186 78 A CA 1.498 53.538 52.037 0.006 0.000 0.616 78 A CB -0.420 18.576 19.000 -0.007 0.000 0.823 78 A HN 0.312 nan 8.150 nan 0.000 0.442 79 M N 0.291 119.905 119.600 0.024 0.000 2.132 79 M HA 0.015 4.495 4.480 0.000 0.000 0.263 79 M C 2.136 178.472 176.300 0.060 0.000 1.065 79 M CA 1.629 56.951 55.300 0.036 0.000 1.122 79 M CB -0.704 31.922 32.600 0.043 0.000 1.365 79 M HN 0.369 nan 8.290 nan 0.000 0.411 80 A N -0.349 122.517 122.820 0.077 0.000 1.902 80 A HA 0.035 4.355 4.320 0.000 0.000 0.217 80 A C 2.351 179.976 177.584 0.068 0.000 1.181 80 A CA 2.062 54.152 52.037 0.088 0.000 0.623 80 A CB -1.402 17.683 19.000 0.142 0.000 0.818 80 A HN 0.627 nan 8.150 nan 0.000 0.443 81 A N -0.367 122.492 122.820 0.066 0.000 1.969 81 A HA 0.246 4.566 4.320 0.000 0.000 0.218 81 A C 2.449 180.056 177.584 0.037 0.000 1.169 81 A CA 1.808 53.874 52.037 0.048 0.000 0.635 81 A CB -0.838 18.189 19.000 0.044 0.000 0.810 81 A HN 0.981 nan 8.150 nan 0.000 0.445 82 A N 0.077 122.918 122.820 0.035 0.000 1.898 82 A HA -0.039 4.281 4.320 0.000 0.000 0.216 82 A C 2.088 179.696 177.584 0.041 0.000 1.181 82 A CA 1.401 53.454 52.037 0.027 0.000 0.620 82 A CB -0.569 18.438 19.000 0.012 0.000 0.819 82 A HN 0.478 nan 8.150 nan 0.000 0.442 83 I N -0.462 120.143 120.570 0.058 0.000 2.163 83 I HA -0.291 3.879 4.170 0.000 0.000 0.243 83 I C 2.570 178.717 176.117 0.050 0.000 1.085 83 I CA 1.884 63.228 61.300 0.073 0.000 1.347 83 I CB -0.362 37.690 38.000 0.088 0.000 1.044 83 I HN 0.563 nan 8.210 nan 0.000 0.408 84 E N 1.376 121.601 120.200 0.041 0.000 2.070 84 E HA -0.316 4.034 4.350 0.000 0.000 0.197 84 E C 2.419 179.048 176.600 0.048 0.000 1.004 84 E CA 1.511 57.934 56.400 0.039 0.000 0.805 84 E CB -0.115 29.602 29.700 0.028 0.000 0.744 84 E HN 0.310 nan 8.360 nan 0.000 0.451 85 R N 0.211 120.735 120.500 0.041 0.000 2.081 85 R HA -0.124 4.216 4.340 0.000 0.000 0.235 85 R C 2.288 178.614 176.300 0.043 0.000 1.131 85 R CA 1.479 57.601 56.100 0.038 0.000 0.960 85 R CB -0.178 30.139 30.300 0.028 0.000 0.856 85 R HN 0.152 nan 8.270 nan 0.000 0.436 86 V N 1.596 121.539 119.914 0.048 0.000 2.295 86 V HA -0.261 3.859 4.120 0.000 0.000 0.246 86 V C 2.429 178.573 176.094 0.085 0.000 1.049 86 V CA 1.736 64.071 62.300 0.059 0.000 1.024 86 V CB -0.403 31.460 31.823 0.066 0.000 0.648 86 V HN 0.336 nan 8.190 nan 0.000 0.447 87 L N -0.720 120.556 121.223 0.089 0.000 2.056 87 L HA -0.151 4.189 4.340 0.000 0.000 0.207 87 L C 2.597 179.618 176.870 0.253 0.000 1.078 87 L CA 1.577 56.508 54.840 0.153 0.000 0.749 87 L CB -0.586 41.499 42.059 0.043 0.000 0.901 87 L HN 0.265 nan 8.230 nan 0.000 0.433 88 K N -0.218 120.269 120.400 0.144 0.000 2.097 88 K HA -0.190 4.130 4.320 0.000 0.000 0.206 88 K C 2.262 178.871 176.600 0.015 0.000 1.049 88 K CA 1.061 57.412 56.287 0.106 0.000 0.933 88 K CB -0.151 32.394 32.500 0.074 0.000 0.717 88 K HN 0.160 nan 8.250 nan 0.000 0.442 89 R N 1.164 121.657 120.500 -0.011 0.000 2.120 89 R HA -0.154 4.186 4.340 0.000 0.000 0.234 89 R C 0.956 177.070 176.300 -0.309 0.000 1.123 89 R CA 1.641 57.675 56.100 -0.109 0.000 0.975 89 R CB -0.069 30.208 30.300 -0.039 0.000 0.866 89 R HN 0.056 nan 8.270 nan 0.000 0.446 90 D N -0.449 119.883 120.400 -0.112 0.000 2.325 90 D HA -0.042 4.598 4.640 0.000 0.000 0.234 90 D C -0.549 175.643 176.300 -0.180 0.000 1.122 90 D CA 0.246 54.198 54.000 -0.080 0.000 0.850 90 D CB -0.068 40.940 40.800 0.347 0.000 0.921 90 D HN 0.312 nan 8.370 nan 0.000 0.513 91 H N -2.666 116.415 119.070 0.018 0.000 2.936 91 H HA -0.188 4.368 4.556 0.000 0.000 0.276 91 H C -0.723 174.442 175.328 -0.273 0.000 1.216 91 H CA 0.727 56.698 56.048 -0.129 0.000 1.132 91 H CB -2.316 27.337 29.762 -0.183 0.000 1.303 91 H HN 0.335 nan 8.280 nan 0.000 0.370 92 W N 1.423 122.765 121.300 0.070 0.000 2.375 92 W HA 0.452 5.112 4.660 0.000 0.000 0.336 92 W C 0.922 177.487 176.519 0.076 0.000 1.160 92 W CA -0.526 56.850 57.345 0.052 0.000 1.266 92 W CB 0.747 30.217 29.460 0.017 0.000 1.195 92 W HN 0.088 nan 8.180 nan 0.000 0.599 93 Q N 1.819 121.817 119.800 0.330 0.000 2.296 93 Q HA 0.466 4.806 4.340 0.000 0.000 0.257 93 Q C -1.221 175.021 176.000 0.403 0.000 0.942 93 Q CA -0.281 55.704 55.803 0.303 0.000 0.939 93 Q CB 1.072 29.981 28.738 0.284 0.000 1.198 93 Q HN 0.399 nan 8.270 nan 0.000 0.429 94 V N 4.015 124.078 119.914 0.248 0.000 2.555 94 V HA 0.439 4.559 4.120 0.000 0.000 0.302 94 V C -0.504 175.506 176.094 -0.139 0.000 1.038 94 V CA -0.669 61.712 62.300 0.135 0.000 0.887 94 V CB 1.945 33.816 31.823 0.079 0.000 0.991 94 V HN 0.826 nan 8.190 nan 0.000 0.434 95 E N 3.164 123.154 120.200 -0.350 0.000 2.256 95 E HA 0.645 4.995 4.350 0.000 0.000 0.267 95 E C -1.344 175.100 176.600 -0.259 0.000 0.892 95 E CA -0.749 55.353 56.400 -0.496 0.000 0.775 95 E CB 2.872 31.965 29.700 -1.012 0.000 1.207 95 E HN 0.516 nan 8.360 nan 0.000 0.420 96 I N 1.453 121.879 120.570 -0.241 0.000 2.493 96 I HA 0.558 4.728 4.170 0.000 0.000 0.298 96 I C -0.545 175.398 176.117 -0.291 0.000 0.998 96 I CA -0.697 60.470 61.300 -0.221 0.000 1.137 96 I CB 1.827 39.699 38.000 -0.214 0.000 1.310 96 I HN 0.449 nan 8.210 nan 0.000 0.445 97 A N 4.185 126.858 122.820 -0.245 0.000 2.353 97 A HA 0.492 4.812 4.320 0.000 0.000 0.299 97 A C -0.164 177.324 177.584 -0.160 0.000 1.089 97 A CA -0.565 51.340 52.037 -0.220 0.000 0.736 97 A CB 0.463 19.404 19.000 -0.099 0.000 1.195 97 A HN 0.798 nan 8.150 nan 0.000 0.447 98 H N 1.238 120.314 119.070 0.011 0.000 2.548 98 H HA 0.068 4.624 4.556 0.000 0.000 0.265 98 H C 0.097 175.440 175.328 0.027 0.000 0.969 98 H CA 1.199 57.257 56.048 0.016 0.000 1.155 98 H CB 0.129 29.899 29.762 0.014 0.000 1.394 98 H HN 0.855 nan 8.280 nan 0.000 0.570 99 N N -2.305 116.467 118.700 0.121 0.000 2.610 99 N HA 0.265 5.005 4.740 0.000 0.000 0.264 99 N C 1.172 176.735 175.510 0.088 0.000 1.348 99 N CA -0.282 52.832 53.050 0.107 0.000 0.819 99 N CB 0.675 39.236 38.487 0.124 0.000 1.521 99 N HN -0.155 nan 8.380 nan 0.000 0.497 100 G N -0.075 108.780 108.800 0.092 0.000 2.446 100 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 100 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 100 G C 0.842 175.797 174.900 0.092 0.000 1.168 100 G CA 0.676 45.824 45.100 0.078 0.000 0.771 100 G HN 0.523 nan 8.290 nan 0.000 0.551 101 F N 1.476 121.431 119.950 0.009 0.000 2.102 101 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 101 F C 2.268 178.069 175.800 0.002 0.000 1.105 101 F CA 2.040 60.044 58.000 0.006 0.000 1.239 101 F CB -0.138 38.867 39.000 0.007 0.000 0.991 101 F HN 0.221 nan 8.300 nan 0.000 0.474 102 D N -0.032 120.433 120.400 0.108 0.000 2.178 102 D HA -0.132 4.508 4.640 0.000 0.000 0.202 102 D C 2.182 178.429 176.300 -0.089 0.000 0.974 102 D CA 1.214 55.212 54.000 -0.002 0.000 0.841 102 D CB -0.217 40.613 40.800 0.051 0.000 0.953 102 D HN 0.327 nan 8.370 nan 0.000 0.478 103 A N -0.055 122.730 122.820 -0.059 0.000 1.898 103 A HA 0.038 4.358 4.320 0.000 0.000 0.216 103 A C 2.354 179.885 177.584 -0.088 0.000 1.181 103 A CA 1.852 53.855 52.037 -0.057 0.000 0.620 103 A CB -1.210 17.776 19.000 -0.024 0.000 0.819 103 A HN 0.339 nan 8.150 nan 0.000 0.442 104 G N -0.020 108.694 108.800 -0.142 0.000 2.418 104 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 104 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 104 G C 1.397 176.164 174.900 -0.222 0.000 1.158 104 G CA 1.150 46.142 45.100 -0.179 0.000 0.771 104 G HN 0.353 nan 8.290 nan 0.000 0.545 105 I N 0.848 121.216 120.570 -0.337 0.000 2.202 105 I HA -0.049 4.121 4.170 0.000 0.000 0.242 105 I C 2.578 178.624 176.117 -0.118 0.000 1.091 105 I CA 1.162 62.296 61.300 -0.276 0.000 1.368 105 I CB -0.912 36.875 38.000 -0.356 0.000 1.058 105 I HN 0.187 nan 8.210 nan 0.000 0.410 106 K N 0.168 120.518 120.400 -0.084 0.000 2.209 106 K HA -0.174 4.146 4.320 0.000 0.000 0.204 106 K C 1.989 178.632 176.600 0.072 0.000 1.048 106 K CA 0.762 57.053 56.287 0.006 0.000 0.940 106 K CB -0.190 32.298 32.500 -0.021 0.000 0.729 106 K HN 0.070 nan 8.250 nan 0.000 0.451 107 L N 1.043 122.275 121.223 0.015 0.000 2.043 107 L HA -0.244 4.096 4.340 0.000 0.000 0.212 107 L C 2.239 179.114 176.870 0.008 0.000 1.075 107 L CA 2.086 56.935 54.840 0.015 0.000 0.752 107 L CB -0.710 41.337 42.059 -0.020 0.000 0.891 107 L HN 0.223 nan 8.230 nan 0.000 0.432 108 S N -4.507 111.188 115.700 -0.008 0.000 2.492 108 S HA -0.019 4.451 4.470 0.000 0.000 0.218 108 S C 1.791 176.399 174.600 0.013 0.000 1.016 108 S CA 0.684 58.880 58.200 -0.008 0.000 0.916 108 S CB -0.241 62.946 63.200 -0.022 0.000 0.791 108 S HN 0.339 nan 8.310 nan 0.000 0.513 109 T N 1.192 115.766 114.554 0.034 0.000 2.896 109 T HA 0.228 4.578 4.350 0.000 0.000 0.263 109 T C 1.002 175.790 174.700 0.145 0.000 1.050 109 T CA 0.913 63.051 62.100 0.063 0.000 1.140 109 T CB -0.289 68.604 68.868 0.041 0.000 0.877 109 T HN 0.473 nan 8.240 nan 0.000 0.457 110 F N 1.348 121.283 119.950 -0.027 0.000 2.678 110 F HA 0.358 4.885 4.527 -0.000 0.000 0.291 110 F C 0.522 176.316 175.800 -0.010 0.000 1.123 110 F CA -0.311 57.679 58.000 -0.016 0.000 1.395 110 F CB 0.171 39.159 39.000 -0.020 0.000 1.121 110 F HN 0.042 nan 8.300 nan 0.000 0.592 111 E N 1.974 122.148 120.200 -0.043 0.000 2.246 111 E HA -0.192 4.158 4.350 0.000 0.000 0.173 111 E C -2.342 174.104 176.600 -0.258 0.000 1.532 111 E CA -0.045 56.279 56.400 -0.126 0.000 0.672 111 E CB -1.271 28.368 29.700 -0.103 0.000 1.078 111 E HN 0.251 nan 8.360 nan 0.000 0.338 112 P HA 0.057 nan 4.420 nan 0.000 0.276 112 P C 0.341 177.566 177.300 -0.125 0.000 1.244 112 P CA 0.113 63.065 63.100 -0.246 0.000 0.801 112 P CB 1.339 33.032 31.700 -0.012 0.000 1.006 113 A N 2.796 125.559 122.820 -0.095 0.000 1.930 113 A HA 0.090 4.410 4.320 0.000 0.000 0.215 113 A C 1.176 178.736 177.584 -0.040 0.000 1.176 113 A CA 1.087 53.101 52.037 -0.039 0.000 0.632 113 A CB -0.539 18.474 19.000 0.022 0.000 0.819 113 A HN 0.562 nan 8.150 nan 0.000 0.445 114 I N -0.952 119.586 120.570 -0.052 0.000 2.582 114 I HA 0.392 4.562 4.170 0.000 0.000 0.292 114 I C -0.573 175.515 176.117 -0.048 0.000 1.066 114 I CA -0.300 60.953 61.300 -0.078 0.000 1.053 114 I CB 2.148 40.048 38.000 -0.167 0.000 1.241 114 I HN 0.229 nan 8.210 nan 0.000 0.421 115 M N 5.768 125.342 119.600 -0.044 0.000 2.167 115 M HA 0.419 4.899 4.480 0.000 0.000 0.333 115 M C -0.452 175.817 176.300 -0.051 0.000 1.030 115 M CA -0.365 54.919 55.300 -0.026 0.000 0.963 115 M CB 1.544 34.138 32.600 -0.010 0.000 1.589 115 M HN 0.734 nan 8.290 nan 0.000 0.431 116 T N 2.875 117.396 114.554 -0.056 0.000 2.845 116 T HA 0.608 4.958 4.350 0.000 0.000 0.288 116 T C -0.864 173.815 174.700 -0.035 0.000 0.980 116 T CA -0.793 61.267 62.100 -0.067 0.000 1.071 116 T CB 1.373 70.189 68.868 -0.087 0.000 0.941 116 T HN 0.636 nan 8.240 nan 0.000 0.487 117 L N 2.632 123.836 121.223 -0.032 0.000 2.446 117 L HA 0.515 4.855 4.340 0.000 0.000 0.268 117 L C -0.918 175.951 176.870 -0.002 0.000 0.975 117 L CA -0.462 54.371 54.840 -0.011 0.000 0.848 117 L CB 1.711 43.763 42.059 -0.012 0.000 1.225 117 L HN 0.868 nan 8.230 nan 0.000 0.410 118 D N 3.355 123.764 120.400 0.016 0.000 2.390 118 D HA 0.207 4.847 4.640 0.000 0.000 0.249 118 D C 0.739 177.052 176.300 0.023 0.000 1.144 118 D CA 0.202 54.220 54.000 0.030 0.000 0.880 118 D CB 0.940 41.769 40.800 0.049 0.000 1.182 118 D HN 0.653 nan 8.370 nan 0.000 0.451 119 L N 2.416 123.651 121.223 0.020 0.000 2.611 119 L HA 0.137 4.478 4.340 0.000 0.000 0.229 119 L C 1.049 177.927 176.870 0.013 0.000 1.137 119 L CA 0.036 54.881 54.840 0.009 0.000 0.901 119 L CB 0.128 42.184 42.059 -0.005 0.000 1.098 119 L HN 0.306 nan 8.230 nan 0.000 0.456 120 S N -0.070 115.644 115.700 0.024 0.000 2.602 120 S HA 0.338 4.808 4.470 0.000 0.000 0.240 120 S C 0.625 175.239 174.600 0.022 0.000 0.992 120 S CA -0.344 57.869 58.200 0.023 0.000 0.971 120 S CB 0.119 63.337 63.200 0.030 0.000 0.855 120 S HN 0.223 nan 8.310 nan 0.000 0.481 121 M N 3.134 122.748 119.600 0.024 0.000 2.227 121 M HA 0.172 4.652 4.480 0.000 0.000 0.349 121 M C -1.492 174.820 176.300 0.019 0.000 1.443 121 M CA -1.651 53.664 55.300 0.025 0.000 1.110 121 M CB 0.342 32.961 32.600 0.032 0.000 1.773 121 M HN -0.081 nan 8.290 nan 0.000 0.463 122 P HA -0.115 nan 4.420 nan 0.000 0.220 122 P C 0.272 177.580 177.300 0.013 0.000 1.148 122 P CA 1.353 64.460 63.100 0.012 0.000 0.803 122 P CB 0.136 31.841 31.700 0.008 0.000 0.782 123 K N -0.762 119.649 120.400 0.018 0.000 2.440 123 K HA 0.297 4.617 4.320 0.000 0.000 0.206 123 K C 0.170 176.786 176.600 0.027 0.000 1.025 123 K CA -0.123 56.176 56.287 0.021 0.000 1.135 123 K CB 0.695 33.209 32.500 0.022 0.000 0.856 123 K HN 0.105 nan 8.250 nan 0.000 0.502 124 L N 1.272 122.510 121.223 0.025 0.000 2.528 124 L HA 0.309 4.649 4.340 0.000 0.000 0.267 124 L C -1.824 175.057 176.870 0.018 0.000 0.961 124 L CA -0.464 54.392 54.840 0.027 0.000 0.866 124 L CB 1.827 43.906 42.059 0.034 0.000 1.248 124 L HN -0.010 nan 8.230 nan 0.000 0.404 125 D N 3.078 123.488 120.400 0.015 0.000 2.365 125 D HA 0.237 4.877 4.640 0.000 0.000 0.237 125 D C 1.115 177.419 176.300 0.006 0.000 1.190 125 D CA 0.170 54.175 54.000 0.008 0.000 0.867 125 D CB 2.034 42.838 40.800 0.007 0.000 1.050 125 D HN 0.797 nan 8.370 nan 0.000 0.491 126 G N 3.454 112.256 108.800 0.003 0.000 2.448 126 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 126 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 126 G C 1.615 176.512 174.900 -0.006 0.000 1.127 126 G CA 0.472 45.571 45.100 -0.001 0.000 0.766 126 G HN 0.562 nan 8.290 nan 0.000 0.552 127 L N 0.340 121.559 121.223 -0.008 0.000 2.072 127 L HA 0.018 4.358 4.340 0.000 0.000 0.205 127 L C 2.385 179.252 176.870 -0.005 0.000 1.079 127 L CA 1.010 55.844 54.840 -0.010 0.000 0.752 127 L CB -0.387 41.665 42.059 -0.012 0.000 0.906 127 L HN -0.008 nan 8.230 nan 0.000 0.436 128 D N 0.116 120.515 120.400 -0.001 0.000 2.117 128 D HA -0.147 4.493 4.640 0.000 0.000 0.197 128 D C 2.414 178.716 176.300 0.003 0.000 0.987 128 D CA 1.116 55.117 54.000 0.003 0.000 0.829 128 D CB -0.318 40.486 40.800 0.007 0.000 0.961 128 D HN 0.061 nan 8.370 nan 0.000 0.460 129 V N 1.047 120.962 119.914 0.003 0.000 2.287 129 V HA -0.232 3.888 4.120 0.000 0.000 0.248 129 V C 2.499 178.591 176.094 -0.003 0.000 1.053 129 V CA 1.236 63.536 62.300 0.001 0.000 1.027 129 V CB -0.395 31.430 31.823 0.002 0.000 0.646 129 V HN 0.179 nan 8.190 nan 0.000 0.447 130 I N -0.678 119.889 120.570 -0.005 0.000 2.179 130 I HA -0.254 3.916 4.170 0.000 0.000 0.242 130 I C 2.757 178.870 176.117 -0.006 0.000 1.088 130 I CA 1.629 62.925 61.300 -0.007 0.000 1.357 130 I CB -0.436 37.558 38.000 -0.009 0.000 1.051 130 I HN 0.195 nan 8.210 nan 0.000 0.409 131 R N 0.228 120.725 120.500 -0.005 0.000 2.080 131 R HA -0.145 4.196 4.340 0.000 0.000 0.236 131 R C 2.528 178.827 176.300 -0.003 0.000 1.137 131 R CA 1.896 57.994 56.100 -0.004 0.000 0.943 131 R CB -0.458 29.841 30.300 -0.002 0.000 0.846 131 R HN 0.271 nan 8.270 nan 0.000 0.431 132 S N 1.019 116.718 115.700 -0.001 0.000 2.368 132 S HA -0.137 4.333 4.470 0.000 0.000 0.225 132 S C 1.759 176.356 174.600 -0.005 0.000 1.030 132 S CA 1.083 59.282 58.200 -0.001 0.000 0.999 132 S CB -0.209 62.992 63.200 0.002 0.000 0.844 132 S HN 0.172 nan 8.310 nan 0.000 0.459 133 L N 1.727 122.946 121.223 -0.007 0.000 2.007 133 L HA 0.092 4.432 4.340 0.000 0.000 0.205 133 L C 2.302 179.166 176.870 -0.009 0.000 1.073 133 L CA 1.691 56.525 54.840 -0.010 0.000 0.744 133 L CB -0.510 41.542 42.059 -0.012 0.000 0.898 133 L HN 0.019 nan 8.230 nan 0.000 0.435 134 R N -0.355 120.140 120.500 -0.008 0.000 2.062 134 R HA -0.071 4.269 4.340 0.000 0.000 0.231 134 R C 2.139 178.435 176.300 -0.006 0.000 1.136 134 R CA 1.584 57.680 56.100 -0.007 0.000 0.948 134 R CB -0.654 29.642 30.300 -0.007 0.000 0.845 134 R HN 0.493 nan 8.270 nan 0.000 0.430 135 Q N 0.091 119.888 119.800 -0.005 0.000 2.403 135 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 135 Q C -0.257 175.741 176.000 -0.003 0.000 0.932 135 Q CA 0.468 56.269 55.803 -0.003 0.000 0.945 135 Q CB 0.301 29.038 28.738 -0.003 0.000 1.045 135 Q HN 0.239 nan 8.270 nan 0.000 0.511 136 N N 0.049 118.747 118.700 -0.003 0.000 2.660 136 N HA 0.184 4.924 4.740 0.000 0.000 0.316 136 N C -1.086 174.422 175.510 -0.004 0.000 1.774 136 N CA -0.235 52.814 53.050 -0.003 0.000 0.946 136 N CB 0.680 39.166 38.487 -0.001 0.000 1.322 136 N HN -0.023 nan 8.380 nan 0.000 0.492 137 K N -1.634 118.763 120.400 -0.005 0.000 3.274 137 K HA -0.170 4.150 4.320 0.000 0.000 0.305 137 K C -0.580 176.016 176.600 -0.007 0.000 1.225 137 K CA 0.480 56.764 56.287 -0.005 0.000 0.904 137 K CB -1.734 30.764 32.500 -0.004 0.000 1.227 137 K HN 0.114 nan 8.250 nan 0.000 0.453 138 V N 1.251 121.159 119.914 -0.009 0.000 2.521 138 V HA 0.282 4.402 4.120 0.000 0.000 0.286 138 V C 1.111 177.198 176.094 -0.012 0.000 1.034 138 V CA 0.276 62.569 62.300 -0.012 0.000 1.045 138 V CB 1.000 32.815 31.823 -0.015 0.000 0.974 138 V HN 0.363 nan 8.190 nan 0.000 0.480 139 A N 4.648 127.461 122.820 -0.013 0.000 2.272 139 A HA 0.468 4.788 4.320 0.000 0.000 0.275 139 A C 0.895 178.469 177.584 -0.017 0.000 1.096 139 A CA -0.452 51.577 52.037 -0.013 0.000 0.822 139 A CB -0.086 18.907 19.000 -0.012 0.000 1.088 139 A HN 1.043 nan 8.150 nan 0.000 0.495 140 N N 0.002 118.692 118.700 -0.018 0.000 2.714 140 N HA -0.131 4.609 4.740 0.000 0.000 0.253 140 N C -0.707 174.788 175.510 -0.024 0.000 1.024 140 N CA 1.017 54.054 53.050 -0.023 0.000 0.726 140 N CB -1.238 37.233 38.487 -0.028 0.000 0.908 140 N HN 0.761 nan 8.380 nan 0.000 0.542 141 Q N 0.420 120.208 119.800 -0.020 0.000 2.289 141 Q HA 0.172 4.512 4.340 0.000 0.000 0.273 141 Q C -1.588 174.399 176.000 -0.022 0.000 1.029 141 Q CA -0.669 55.123 55.803 -0.019 0.000 0.896 141 Q CB 0.494 29.223 28.738 -0.015 0.000 1.182 141 Q HN 0.297 nan 8.270 nan 0.000 0.385 142 P HA 0.101 nan 4.420 nan 0.000 0.274 142 P C -0.492 176.793 177.300 -0.026 0.000 1.246 142 P CA -0.418 62.665 63.100 -0.028 0.000 0.795 142 P CB 0.832 32.515 31.700 -0.028 0.000 1.006 143 K N 1.514 121.896 120.400 -0.030 0.000 2.436 143 K HA 0.249 4.569 4.320 0.000 0.000 0.275 143 K C 0.273 176.848 176.600 -0.041 0.000 0.999 143 K CA 0.097 56.364 56.287 -0.033 0.000 0.980 143 K CB 0.079 32.555 32.500 -0.039 0.000 0.919 143 K HN 0.463 nan 8.250 nan 0.000 0.484 144 I N 3.365 123.914 120.570 -0.034 0.000 2.362 144 I HA 0.160 4.330 4.170 0.000 0.000 0.289 144 I C -0.530 175.563 176.117 -0.039 0.000 0.994 144 I CA -1.095 60.184 61.300 -0.035 0.000 1.158 144 I CB 1.338 39.325 38.000 -0.021 0.000 1.315 144 I HN 0.232 nan 8.210 nan 0.000 0.451 145 L N 9.153 130.340 121.223 -0.060 0.000 2.294 145 L HA 0.502 4.842 4.340 0.000 0.000 0.283 145 L C -0.240 176.595 176.870 -0.058 0.000 1.015 145 L CA -0.492 54.305 54.840 -0.071 0.000 0.831 145 L CB 1.385 43.366 42.059 -0.130 0.000 1.217 145 L HN 0.417 nan 8.230 nan 0.000 0.420 146 V N 3.573 123.478 119.914 -0.015 0.000 2.567 146 V HA 0.623 4.743 4.120 0.000 0.000 0.289 146 V C -0.121 175.963 176.094 -0.015 0.000 1.049 146 V CA -0.679 61.615 62.300 -0.010 0.000 0.969 146 V CB 1.439 33.262 31.823 -0.000 0.000 0.995 146 V HN 0.436 nan 8.190 nan 0.000 0.471 147 V N 4.269 124.169 119.914 -0.024 0.000 2.364 147 V HA 0.337 4.457 4.120 0.000 0.000 0.272 147 V C 0.755 176.875 176.094 0.043 0.000 1.036 147 V CA 0.128 62.422 62.300 -0.010 0.000 0.880 147 V CB 1.067 32.905 31.823 0.026 0.000 0.991 147 V HN 1.117 nan 8.190 nan 0.000 0.460 148 S N 4.225 119.969 115.700 0.075 0.000 2.549 148 S HA 0.470 4.940 4.470 0.000 0.000 0.283 148 S C 0.686 175.322 174.600 0.059 0.000 1.320 148 S CA 0.213 58.443 58.200 0.051 0.000 1.058 148 S CB 0.648 63.892 63.200 0.074 0.000 0.882 148 S HN 0.981 nan 8.310 nan 0.000 0.498 149 G N 2.595 111.410 108.800 0.025 0.000 2.543 149 G HA2 0.412 4.372 3.960 0.000 0.000 0.267 149 G HA3 0.412 4.372 3.960 0.000 0.000 0.267 149 G C 0.705 175.616 174.900 0.019 0.000 1.406 149 G CA -0.387 44.729 45.100 0.027 0.000 1.048 149 G HN 0.712 nan 8.290 nan 0.000 0.548 150 L N -1.347 119.884 121.223 0.014 0.000 2.217 150 L HA 0.211 4.551 4.340 0.000 0.000 0.211 150 L C 1.107 177.975 176.870 -0.003 0.000 1.107 150 L CA 0.412 55.258 54.840 0.010 0.000 0.783 150 L CB -0.692 41.373 42.059 0.009 0.000 0.919 150 L HN 0.199 nan 8.230 nan 0.000 0.442 151 D N 1.511 121.906 120.400 -0.010 0.000 2.367 151 D HA -0.002 4.638 4.640 0.000 0.000 0.255 151 D C 0.764 177.041 176.300 -0.039 0.000 1.300 151 D CA 0.070 54.057 54.000 -0.020 0.000 0.959 151 D CB 0.744 41.533 40.800 -0.019 0.000 1.064 151 D HN 0.161 nan 8.370 nan 0.000 0.509 152 K N 2.381 122.757 120.400 -0.041 0.000 2.155 152 K HA -0.060 4.260 4.320 0.000 0.000 0.203 152 K C 1.701 178.254 176.600 -0.079 0.000 1.052 152 K CA 0.451 56.698 56.287 -0.066 0.000 0.948 152 K CB -0.143 32.330 32.500 -0.045 0.000 0.728 152 K HN 0.383 nan 8.250 nan 0.000 0.448 153 A N 2.210 124.998 122.820 -0.054 0.000 1.902 153 A HA -0.171 4.149 4.320 0.000 0.000 0.217 153 A C 2.083 179.632 177.584 -0.058 0.000 1.181 153 A CA 1.507 53.514 52.037 -0.049 0.000 0.623 153 A CB -0.261 18.720 19.000 -0.032 0.000 0.818 153 A HN 0.240 nan 8.150 nan 0.000 0.443 154 K N -0.870 119.497 120.400 -0.055 0.000 2.103 154 K HA -0.050 4.270 4.320 0.000 0.000 0.204 154 K C 1.933 178.483 176.600 -0.082 0.000 1.052 154 K CA 1.143 57.398 56.287 -0.054 0.000 0.945 154 K CB -0.377 32.100 32.500 -0.039 0.000 0.722 154 K HN 0.416 nan 8.250 nan 0.000 0.443 155 L N 1.750 122.903 121.223 -0.116 0.000 1.989 155 L HA -0.231 4.109 4.340 0.000 0.000 0.211 155 L C 2.175 178.902 176.870 -0.237 0.000 1.071 155 L CA 1.845 56.566 54.840 -0.198 0.000 0.749 155 L CB -0.396 41.499 42.059 -0.273 0.000 0.890 155 L HN 0.112 nan 8.230 nan 0.000 0.431 156 Q N -0.628 119.052 119.800 -0.200 0.000 2.119 156 Q HA -0.233 4.107 4.340 0.000 0.000 0.201 156 Q C 2.279 178.223 176.000 -0.094 0.000 0.972 156 Q CA 1.618 57.327 55.803 -0.157 0.000 0.847 156 Q CB -0.407 28.266 28.738 -0.110 0.000 0.903 156 Q HN 0.641 nan 8.270 nan 0.000 0.433 157 Q N 0.643 120.397 119.800 -0.076 0.000 2.096 157 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 157 Q C 1.869 177.841 176.000 -0.046 0.000 0.982 157 Q CA 1.890 57.663 55.803 -0.050 0.000 0.850 157 Q CB -0.396 28.317 28.738 -0.041 0.000 0.901 157 Q HN 0.354 nan 8.270 nan 0.000 0.422 158 A N -0.767 122.017 122.820 -0.060 0.000 1.902 158 A HA -0.131 4.189 4.320 0.000 0.000 0.217 158 A C 2.256 179.820 177.584 -0.033 0.000 1.181 158 A CA 1.616 53.626 52.037 -0.046 0.000 0.623 158 A CB -0.791 18.176 19.000 -0.054 0.000 0.818 158 A HN 0.277 nan 8.150 nan 0.000 0.443 159 V N 0.072 119.960 119.914 -0.044 0.000 2.343 159 V HA -0.230 3.890 4.120 0.000 0.000 0.247 159 V C 2.750 178.843 176.094 -0.002 0.000 1.051 159 V CA 2.456 64.752 62.300 -0.007 0.000 1.036 159 V CB -1.365 30.461 31.823 0.005 0.000 0.654 159 V HN 0.650 nan 8.190 nan 0.000 0.451 160 T N -0.635 113.911 114.554 -0.014 0.000 2.788 160 T HA -0.212 4.138 4.350 0.000 0.000 0.268 160 T C 1.863 176.559 174.700 -0.007 0.000 1.044 160 T CA 1.578 63.673 62.100 -0.008 0.000 1.139 160 T CB -0.212 68.648 68.868 -0.013 0.000 0.867 160 T HN 0.393 nan 8.240 nan 0.000 0.454 161 E N 0.608 120.801 120.200 -0.011 0.000 2.208 161 E HA 0.102 4.452 4.350 0.000 0.000 0.193 161 E C 1.644 178.240 176.600 -0.007 0.000 0.988 161 E CA 1.022 57.416 56.400 -0.010 0.000 0.828 161 E CB -0.246 29.446 29.700 -0.013 0.000 0.763 161 E HN 0.585 nan 8.360 nan 0.000 0.478 162 G N -1.770 107.027 108.800 -0.005 0.000 3.658 162 G HA2 -0.015 3.945 3.960 0.000 0.000 0.220 162 G HA3 -0.015 3.945 3.960 0.000 0.000 0.220 162 G C 0.131 175.030 174.900 -0.001 0.000 0.917 162 G CA -0.188 44.910 45.100 -0.003 0.000 0.865 162 G HN 0.412 nan 8.290 nan 0.000 0.652 163 A N 0.845 123.666 122.820 0.001 0.000 2.546 163 A HA 0.466 4.786 4.320 0.000 0.000 0.243 163 A C 1.066 178.662 177.584 0.020 0.000 1.063 163 A CA 0.964 53.006 52.037 0.009 0.000 0.757 163 A CB 0.218 19.227 19.000 0.015 0.000 0.991 163 A HN 0.216 nan 8.150 nan 0.000 0.503 164 D N 0.377 120.783 120.400 0.010 0.000 2.249 164 D HA 0.021 4.661 4.640 0.000 0.000 0.205 164 D C 0.001 176.308 176.300 0.013 0.000 0.962 164 D CA 1.116 55.120 54.000 0.006 0.000 0.860 164 D CB 0.425 41.218 40.800 -0.011 0.000 0.955 164 D HN 0.682 nan 8.370 nan 0.000 0.505 165 D N -1.719 118.692 120.400 0.019 0.000 2.768 165 D HA 0.227 4.867 4.640 0.000 0.000 0.327 165 D C -1.540 174.819 176.300 0.099 0.000 1.302 165 D CA -0.666 53.344 54.000 0.016 0.000 0.897 165 D CB 1.309 42.066 40.800 -0.072 0.000 1.420 165 D HN -0.049 nan 8.370 nan 0.000 0.494 166 Y N -1.119 119.134 120.300 -0.077 0.000 2.597 166 Y HA 0.716 5.266 4.550 0.000 0.000 0.340 166 Y C -1.774 174.053 175.900 -0.123 0.000 1.097 166 Y CA -1.154 56.889 58.100 -0.096 0.000 1.037 166 Y CB 0.956 39.378 38.460 -0.063 0.000 1.305 166 Y HN 0.214 nan 8.280 nan 0.000 0.463 167 L N 2.708 123.906 121.223 -0.042 0.000 2.322 167 L HA 0.523 4.863 4.340 0.000 0.000 0.281 167 L C -0.172 176.768 176.870 0.116 0.000 1.014 167 L CA -0.651 54.094 54.840 -0.159 0.000 0.815 167 L CB 1.923 43.611 42.059 -0.619 0.000 1.247 167 L HN 0.773 nan 8.230 nan 0.000 0.421 168 E N 1.643 121.946 120.200 0.172 0.000 2.280 168 E HA 0.318 4.668 4.350 0.000 0.000 0.261 168 E C -0.948 175.812 176.600 0.266 0.000 1.088 168 E CA -0.786 55.760 56.400 0.243 0.000 0.915 168 E CB 1.255 31.090 29.700 0.226 0.000 1.141 168 E HN 0.241 nan 8.360 nan 0.000 0.433 169 K N 2.113 122.636 120.400 0.205 0.000 2.213 169 K HA 0.372 4.692 4.320 0.000 0.000 0.270 169 K C -2.370 174.288 176.600 0.096 0.000 1.002 169 K CA -1.678 54.712 56.287 0.173 0.000 0.868 169 K CB 1.079 33.657 32.500 0.130 0.000 1.093 169 K HN 0.263 nan 8.250 nan 0.000 0.454 170 P HA 0.393 nan 4.420 nan 0.000 0.282 170 P C -1.215 176.133 177.300 0.079 0.000 1.259 170 P CA -0.573 62.530 63.100 0.005 0.000 0.826 170 P CB 0.457 32.112 31.700 -0.075 0.000 1.064 171 F N -1.110 118.847 119.950 0.011 0.000 2.532 171 F HA 0.625 5.152 4.527 0.000 0.000 0.321 171 F C -0.230 175.570 175.800 0.001 0.000 1.089 171 F CA -1.358 56.644 58.000 0.004 0.000 0.926 171 F CB 0.899 39.900 39.000 0.001 0.000 1.168 171 F HN 0.204 nan 8.300 nan 0.000 0.459 172 D N 0.393 120.864 120.400 0.119 0.000 2.432 172 D HA 0.228 4.868 4.640 0.000 0.000 0.258 172 D C 0.159 176.547 176.300 0.146 0.000 1.146 172 D CA -0.654 53.371 54.000 0.042 0.000 1.015 172 D CB 0.418 41.233 40.800 0.025 0.000 1.107 172 D HN 0.461 nan 8.370 nan 0.000 0.529 173 N N -0.149 118.602 118.700 0.085 0.000 2.396 173 N HA -0.097 4.643 4.740 0.000 0.000 0.180 173 N C 0.706 176.282 175.510 0.110 0.000 1.028 173 N CA 0.549 53.668 53.050 0.115 0.000 0.893 173 N CB -0.161 38.368 38.487 0.071 0.000 0.967 173 N HN 0.452 nan 8.380 nan 0.000 0.440 174 D N 1.149 121.600 120.400 0.085 0.000 2.117 174 D HA -0.058 4.582 4.640 0.000 0.000 0.197 174 D C 1.794 178.141 176.300 0.077 0.000 0.987 174 D CA 0.919 54.963 54.000 0.073 0.000 0.829 174 D CB -0.053 40.777 40.800 0.049 0.000 0.961 174 D HN 0.207 nan 8.370 nan 0.000 0.460 175 A N 1.029 123.905 122.820 0.094 0.000 1.902 175 A HA -0.141 4.179 4.320 0.000 0.000 0.217 175 A C 2.171 179.782 177.584 0.045 0.000 1.181 175 A CA 0.911 52.994 52.037 0.075 0.000 0.623 175 A CB -0.659 18.410 19.000 0.114 0.000 0.818 175 A HN 0.221 nan 8.150 nan 0.000 0.443 176 L N -0.095 121.194 121.223 0.109 0.000 1.994 176 L HA -0.125 4.215 4.340 0.000 0.000 0.208 176 L C 2.281 179.146 176.870 -0.009 0.000 1.071 176 L CA 1.874 56.725 54.840 0.018 0.000 0.745 176 L CB -0.570 41.581 42.059 0.153 0.000 0.892 176 L HN 0.404 nan 8.230 nan 0.000 0.431 177 L N -0.855 120.411 121.223 0.072 0.000 2.072 177 L HA -0.152 4.188 4.340 0.000 0.000 0.205 177 L C 2.286 179.287 176.870 0.218 0.000 1.079 177 L CA 1.067 56.001 54.840 0.155 0.000 0.752 177 L CB -0.915 41.286 42.059 0.236 0.000 0.906 177 L HN 0.253 nan 8.230 nan 0.000 0.436 178 D N 0.323 120.799 120.400 0.126 0.000 2.123 178 D HA -0.164 4.476 4.640 0.000 0.000 0.196 178 D C 2.363 178.704 176.300 0.068 0.000 0.992 178 D CA 1.236 55.294 54.000 0.096 0.000 0.833 178 D CB -0.120 40.705 40.800 0.040 0.000 0.954 178 D HN 0.252 nan 8.370 nan 0.000 0.455 179 R N 0.044 120.542 120.500 -0.003 0.000 2.115 179 R HA 0.004 4.345 4.340 0.000 0.000 0.226 179 R C 2.345 178.600 176.300 -0.074 0.000 1.100 179 R CA 0.391 56.457 56.100 -0.056 0.000 0.980 179 R CB -0.016 30.211 30.300 -0.121 0.000 0.875 179 R HN 0.215 nan 8.270 nan 0.000 0.445 180 I N 0.424 120.925 120.570 -0.115 0.000 2.142 180 I HA -0.267 3.903 4.170 0.000 0.000 0.240 180 I C 2.342 178.370 176.117 -0.149 0.000 1.078 180 I CA 1.635 62.778 61.300 -0.261 0.000 1.343 180 I CB -1.080 36.616 38.000 -0.508 0.000 1.046 180 I HN 0.272 nan 8.210 nan 0.000 0.405 181 H N 0.581 119.672 119.070 0.034 0.000 2.353 181 H HA -0.169 4.387 4.556 0.000 0.000 0.300 181 H C 1.790 177.173 175.328 0.092 0.000 1.090 181 H CA 1.651 57.802 56.048 0.172 0.000 1.327 181 H CB -0.087 29.787 29.762 0.187 0.000 1.383 181 H HN 0.304 nan 8.280 nan 0.000 0.508 182 D N 0.412 120.904 120.400 0.154 0.000 2.182 182 D HA -0.117 4.523 4.640 0.000 0.000 0.201 182 D C 2.223 178.549 176.300 0.043 0.000 0.986 182 D CA 0.313 54.359 54.000 0.076 0.000 0.847 182 D CB -0.095 40.724 40.800 0.031 0.000 0.942 182 D HN 0.138 nan 8.370 nan 0.000 0.467 183 L N 0.147 121.379 121.223 0.015 0.000 2.093 183 L HA -0.097 4.243 4.340 0.000 0.000 0.208 183 L C 2.398 179.279 176.870 0.017 0.000 1.085 183 L CA 1.178 56.013 54.840 -0.008 0.000 0.755 183 L CB -0.751 41.274 42.059 -0.057 0.000 0.904 183 L HN 0.063 nan 8.230 nan 0.000 0.435 184 V N -4.533 115.413 119.914 0.053 0.000 3.307 184 V HA 0.238 4.358 4.120 0.000 0.000 0.253 184 V C 1.064 177.211 176.094 0.088 0.000 1.149 184 V CA -0.122 62.226 62.300 0.080 0.000 1.112 184 V CB -0.305 31.605 31.823 0.143 0.000 0.777 184 V HN 0.255 nan 8.190 nan 0.000 0.464 185 N N 0.000 118.764 118.700 0.107 0.000 1.763 185 N HA 0.000 4.740 4.740 0.000 0.000 0.220 185 N CA 0.000 53.106 53.050 0.093 0.000 0.885 185 N CB 0.000 38.565 38.487 0.130 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667