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_A DATA FIRST_RESID 68 DATA SEQUENCE KRILVVDDDQ AMAAAIERVL KRDHWQVEIA HNGFDAGIKL STFEPAIMTL DATA SEQUENCE DLSMPKLDGL DVIRSLRQNK VANQPKILVV SGLDKAKLQQ AVTEGADDYL DATA SEQUENCE EKPFDNDALL DRIHDLVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 68 K HA 0.000 nan 4.320 nan 0.000 0.191 68 K C 0.000 176.777 176.600 0.295 0.000 0.988 68 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 68 K CB 0.000 32.327 32.500 -0.288 0.000 1.064 69 R N 0.924 121.557 120.500 0.223 0.000 2.312 69 R HA 0.483 4.823 4.340 -0.000 0.000 0.311 69 R C -0.556 175.892 176.300 0.247 0.000 1.004 69 R CA -0.587 55.628 56.100 0.191 0.000 0.902 69 R CB 1.206 31.294 30.300 -0.354 0.000 1.073 69 R HN 0.041 nan 8.270 nan 0.000 0.457 70 I N 3.739 124.532 120.570 0.372 0.000 2.466 70 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 70 I C -1.684 174.567 176.117 0.224 0.000 1.026 70 I CA -0.964 60.437 61.300 0.167 0.000 1.078 70 I CB 1.578 39.534 38.000 -0.072 0.000 1.249 70 I HN 0.419 nan 8.210 nan 0.000 0.429 71 L N 8.844 130.151 121.223 0.141 0.000 2.272 71 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 71 L C -1.143 175.728 176.870 0.002 0.000 1.032 71 L CA -0.322 54.579 54.840 0.101 0.000 0.810 71 L CB 1.439 43.573 42.059 0.126 0.000 1.205 71 L HN 0.416 nan 8.230 nan 0.000 0.422 72 V N 6.345 126.241 119.914 -0.029 0.000 2.350 72 V HA 0.394 4.514 4.120 -0.000 0.000 0.276 72 V C -0.239 175.821 176.094 -0.057 0.000 1.028 72 V CA -0.608 61.665 62.300 -0.045 0.000 0.860 72 V CB 1.492 33.290 31.823 -0.042 0.000 0.990 72 V HN 0.505 nan 8.190 nan 0.000 0.453 73 V N 4.587 124.478 119.914 -0.038 0.000 2.334 73 V HA 0.592 4.712 4.120 -0.000 0.000 0.281 73 V C -0.547 175.548 176.094 0.000 0.000 1.016 73 V CA -0.208 62.073 62.300 -0.032 0.000 0.832 73 V CB 1.367 33.179 31.823 -0.019 0.000 0.999 73 V HN 0.918 nan 8.190 nan 0.000 0.439 74 D N 2.731 123.141 120.400 0.017 0.000 2.886 74 D HA 0.164 4.804 4.640 -0.000 0.000 0.216 74 D C 0.408 176.802 176.300 0.157 0.000 1.256 74 D CA -0.349 53.694 54.000 0.073 0.000 0.844 74 D CB 2.412 43.259 40.800 0.078 0.000 1.669 74 D HN 0.578 nan 8.370 nan 0.000 0.513 75 D N 1.354 121.837 120.400 0.139 0.000 2.183 75 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 75 D C 0.329 176.698 176.300 0.115 0.000 0.969 75 D CA 0.220 54.314 54.000 0.157 0.000 0.842 75 D CB 0.072 40.923 40.800 0.084 0.000 0.957 75 D HN 0.288 nan 8.370 nan 0.000 0.484 76 D N 1.309 121.764 120.400 0.092 0.000 2.346 76 D HA -0.037 4.603 4.640 -0.000 0.000 0.267 76 D C 1.114 177.464 176.300 0.083 0.000 1.320 76 D CA 0.097 54.130 54.000 0.055 0.000 0.951 76 D CB 0.926 41.755 40.800 0.048 0.000 1.079 76 D HN 0.224 nan 8.370 nan 0.000 0.509 77 Q N 2.646 122.455 119.800 0.016 0.000 2.084 77 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 77 Q C 1.943 177.980 176.000 0.061 0.000 0.978 77 Q CA 1.533 57.358 55.803 0.038 0.000 0.844 77 Q CB -0.024 28.619 28.738 -0.159 0.000 0.898 77 Q HN 0.605 nan 8.270 nan 0.000 0.426 78 A N 0.920 123.753 122.820 0.021 0.000 1.902 78 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 78 A C 2.070 179.670 177.584 0.026 0.000 1.181 78 A CA 1.585 53.632 52.037 0.018 0.000 0.623 78 A CB -0.428 18.573 19.000 0.002 0.000 0.818 78 A HN 0.316 nan 8.150 nan 0.000 0.443 79 M N 0.237 119.857 119.600 0.034 0.000 2.099 79 M HA 0.031 4.511 4.480 -0.000 0.000 0.262 79 M C 2.165 178.499 176.300 0.057 0.000 1.067 79 M CA 1.693 57.016 55.300 0.038 0.000 1.124 79 M CB -0.731 31.896 32.600 0.045 0.000 1.353 79 M HN 0.359 nan 8.290 nan 0.000 0.410 80 A N -0.294 122.573 122.820 0.079 0.000 1.940 80 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 80 A C 2.354 179.971 177.584 0.056 0.000 1.176 80 A CA 2.081 54.163 52.037 0.075 0.000 0.631 80 A CB -1.400 17.666 19.000 0.110 0.000 0.814 80 A HN 0.640 nan 8.150 nan 0.000 0.446 81 A N -0.248 122.609 122.820 0.062 0.000 1.898 81 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 81 A C 2.491 180.092 177.584 0.028 0.000 1.181 81 A CA 1.932 53.994 52.037 0.042 0.000 0.620 81 A CB -0.939 18.086 19.000 0.040 0.000 0.819 81 A HN 1.019 nan 8.150 nan 0.000 0.442 82 A N -0.047 122.788 122.820 0.025 0.000 1.898 82 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 82 A C 2.100 179.698 177.584 0.023 0.000 1.181 82 A CA 1.441 53.487 52.037 0.014 0.000 0.620 82 A CB -0.595 18.404 19.000 -0.002 0.000 0.819 82 A HN 0.484 nan 8.150 nan 0.000 0.442 83 I N -0.477 120.117 120.570 0.040 0.000 2.163 83 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 83 I C 2.565 178.701 176.117 0.032 0.000 1.085 83 I CA 1.890 63.223 61.300 0.055 0.000 1.347 83 I CB -0.339 37.704 38.000 0.071 0.000 1.044 83 I HN 0.558 nan 8.210 nan 0.000 0.408 84 E N 1.224 121.439 120.200 0.024 0.000 2.085 84 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 84 E C 2.413 179.031 176.600 0.030 0.000 0.994 84 E CA 1.243 57.655 56.400 0.020 0.000 0.801 84 E CB 0.001 29.709 29.700 0.012 0.000 0.743 84 E HN 0.318 nan 8.360 nan 0.000 0.453 85 R N 0.026 120.541 120.500 0.025 0.000 2.091 85 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 85 R C 2.441 178.758 176.300 0.028 0.000 1.136 85 R CA 1.604 57.717 56.100 0.022 0.000 0.959 85 R CB -0.385 29.924 30.300 0.015 0.000 0.856 85 R HN 0.206 nan 8.270 nan 0.000 0.437 86 V N 1.397 121.332 119.914 0.035 0.000 2.427 86 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 86 V C 2.345 178.485 176.094 0.075 0.000 1.051 86 V CA 1.429 63.757 62.300 0.047 0.000 1.048 86 V CB -0.405 31.450 31.823 0.053 0.000 0.666 86 V HN 0.258 nan 8.190 nan 0.000 0.456 87 L N -0.696 120.570 121.223 0.071 0.000 2.093 87 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 87 L C 2.601 179.614 176.870 0.239 0.000 1.085 87 L CA 1.117 56.036 54.840 0.133 0.000 0.755 87 L CB -0.612 41.453 42.059 0.010 0.000 0.904 87 L HN 0.193 nan 8.230 nan 0.000 0.435 88 K N 0.131 120.603 120.400 0.119 0.000 2.211 88 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 88 K C 2.211 178.785 176.600 -0.044 0.000 1.050 88 K CA 0.846 57.174 56.287 0.068 0.000 0.945 88 K CB -0.130 32.393 32.500 0.039 0.000 0.732 88 K HN 0.249 nan 8.250 nan 0.000 0.451 89 R N 0.639 121.111 120.500 -0.047 0.000 2.090 89 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 89 R C 1.082 177.206 176.300 -0.293 0.000 1.110 89 R CA 1.004 57.015 56.100 -0.149 0.000 0.973 89 R CB -0.347 29.926 30.300 -0.044 0.000 0.869 89 R HN 0.139 nan 8.270 nan 0.000 0.440 90 D N -0.131 120.258 120.400 -0.018 0.000 2.325 90 D HA -0.022 4.618 4.640 -0.000 0.000 0.234 90 D C -0.507 175.860 176.300 0.111 0.000 1.122 90 D CA 0.079 54.170 54.000 0.153 0.000 0.850 90 D CB -0.164 40.909 40.800 0.455 0.000 0.921 90 D HN 0.219 nan 8.370 nan 0.000 0.513 91 H N -1.825 117.290 119.070 0.075 0.000 2.819 91 H HA -0.199 4.357 4.556 -0.000 0.000 0.315 91 H C -0.838 174.368 175.328 -0.204 0.000 1.242 91 H CA 0.632 56.641 56.048 -0.065 0.000 1.157 91 H CB -2.126 27.561 29.762 -0.125 0.000 1.451 91 H HN 0.325 nan 8.280 nan 0.000 0.430 92 W N 0.896 122.249 121.300 0.089 0.000 2.570 92 W HA 0.398 5.058 4.660 -0.000 0.000 0.337 92 W C 0.685 177.253 176.519 0.081 0.000 1.067 92 W CA -0.774 56.618 57.345 0.078 0.000 1.229 92 W CB 0.983 30.475 29.460 0.052 0.000 1.355 92 W HN 0.195 nan 8.180 nan 0.000 0.555 93 Q N 2.049 122.062 119.800 0.355 0.000 2.296 93 Q HA 0.496 4.836 4.340 -0.000 0.000 0.257 93 Q C -1.278 174.901 176.000 0.299 0.000 0.942 93 Q CA -0.206 55.768 55.803 0.285 0.000 0.939 93 Q CB 0.869 29.793 28.738 0.309 0.000 1.198 93 Q HN 0.402 nan 8.270 nan 0.000 0.429 94 V N 4.450 124.431 119.914 0.112 0.000 2.459 94 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 94 V C -0.289 175.687 176.094 -0.196 0.000 1.029 94 V CA -0.672 61.640 62.300 0.020 0.000 0.874 94 V CB 1.635 33.473 31.823 0.025 0.000 0.985 94 V HN 0.840 nan 8.190 nan 0.000 0.438 95 E N 3.959 123.992 120.200 -0.278 0.000 2.256 95 E HA 0.648 4.998 4.350 -0.000 0.000 0.267 95 E C -1.324 175.170 176.600 -0.178 0.000 0.892 95 E CA -0.769 55.430 56.400 -0.334 0.000 0.775 95 E CB 3.196 32.535 29.700 -0.602 0.000 1.207 95 E HN 0.503 nan 8.360 nan 0.000 0.420 96 I N 1.283 121.742 120.570 -0.186 0.000 2.474 96 I HA 0.508 4.678 4.170 -0.000 0.000 0.294 96 I C -0.594 175.347 176.117 -0.293 0.000 1.005 96 I CA -0.733 60.436 61.300 -0.219 0.000 1.113 96 I CB 1.915 39.776 38.000 -0.231 0.000 1.289 96 I HN 0.448 nan 8.210 nan 0.000 0.436 97 A N 4.576 127.221 122.820 -0.292 0.000 2.343 97 A HA 0.519 4.839 4.320 -0.000 0.000 0.308 97 A C -0.078 177.331 177.584 -0.292 0.000 1.092 97 A CA -0.564 51.320 52.037 -0.255 0.000 0.751 97 A CB 0.504 19.441 19.000 -0.105 0.000 1.203 97 A HN 0.825 nan 8.150 nan 0.000 0.452 98 H N 1.283 120.367 119.070 0.022 0.000 2.539 98 H HA 0.071 4.627 4.556 -0.000 0.000 0.269 98 H C -0.069 175.279 175.328 0.034 0.000 0.980 98 H CA 1.004 57.067 56.048 0.024 0.000 1.152 98 H CB 0.187 29.962 29.762 0.021 0.000 1.407 98 H HN 0.848 nan 8.280 nan 0.000 0.564 99 N N -1.846 116.921 118.700 0.112 0.000 2.732 99 N HA 0.241 4.981 4.740 -0.000 0.000 0.259 99 N C 1.145 176.707 175.510 0.086 0.000 1.402 99 N CA -0.321 52.792 53.050 0.106 0.000 0.829 99 N CB 0.658 39.222 38.487 0.129 0.000 1.495 99 N HN -0.151 nan 8.380 nan 0.000 0.511 100 G N -0.200 108.656 108.800 0.094 0.000 2.421 100 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 100 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 100 G C 0.855 175.812 174.900 0.095 0.000 1.171 100 G CA 0.518 45.665 45.100 0.079 0.000 0.775 100 G HN 0.520 nan 8.290 nan 0.000 0.543 101 F N 1.514 121.472 119.950 0.014 0.000 2.095 101 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 101 F C 2.304 178.111 175.800 0.012 0.000 1.104 101 F CA 2.016 60.024 58.000 0.013 0.000 1.232 101 F CB -0.053 38.955 39.000 0.014 0.000 0.987 101 F HN 0.157 nan 8.300 nan 0.000 0.475 102 D N 0.159 120.603 120.400 0.074 0.000 2.117 102 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 102 D C 2.261 178.506 176.300 -0.093 0.000 0.987 102 D CA 1.325 55.311 54.000 -0.023 0.000 0.829 102 D CB -0.379 40.455 40.800 0.057 0.000 0.961 102 D HN 0.347 nan 8.370 nan 0.000 0.460 103 A N 0.124 122.909 122.820 -0.058 0.000 1.902 103 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 103 A C 2.385 179.918 177.584 -0.085 0.000 1.181 103 A CA 2.116 54.120 52.037 -0.055 0.000 0.623 103 A CB -1.214 17.770 19.000 -0.026 0.000 0.818 103 A HN 0.337 nan 8.150 nan 0.000 0.443 104 G N -0.019 108.701 108.800 -0.133 0.000 2.440 104 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 104 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 104 G C 1.417 176.184 174.900 -0.221 0.000 1.154 104 G CA 1.205 46.203 45.100 -0.171 0.000 0.767 104 G HN 0.370 nan 8.290 nan 0.000 0.552 105 I N 0.760 121.127 120.570 -0.339 0.000 2.233 105 I HA -0.044 4.126 4.170 -0.000 0.000 0.243 105 I C 2.554 178.601 176.117 -0.117 0.000 1.093 105 I CA 1.169 62.300 61.300 -0.282 0.000 1.380 105 I CB -0.921 36.854 38.000 -0.375 0.000 1.067 105 I HN 0.183 nan 8.210 nan 0.000 0.413 106 K N 0.285 120.640 120.400 -0.075 0.000 2.360 106 K HA -0.163 4.157 4.320 -0.000 0.000 0.201 106 K C 1.894 178.534 176.600 0.067 0.000 1.046 106 K CA 0.668 56.972 56.287 0.029 0.000 0.945 106 K CB -0.143 32.377 32.500 0.033 0.000 0.750 106 K HN 0.080 nan 8.250 nan 0.000 0.464 107 L N 0.526 121.749 121.223 -0.001 0.000 2.191 107 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 107 L C 1.716 178.573 176.870 -0.023 0.000 1.103 107 L CA 1.775 56.609 54.840 -0.010 0.000 0.769 107 L CB -0.180 41.859 42.059 -0.033 0.000 0.908 107 L HN 0.140 nan 8.230 nan 0.000 0.438 108 S N -5.409 110.277 115.700 -0.024 0.000 2.632 108 S HA 0.073 4.543 4.470 -0.000 0.000 0.237 108 S C 1.588 176.185 174.600 -0.005 0.000 1.037 108 S CA 0.353 58.538 58.200 -0.025 0.000 1.009 108 S CB 0.109 63.290 63.200 -0.032 0.000 0.974 108 S HN 0.224 nan 8.310 nan 0.000 0.544 109 T N 0.864 115.430 114.554 0.020 0.000 2.976 109 T HA 0.268 4.618 4.350 -0.000 0.000 0.257 109 T C 0.989 175.770 174.700 0.134 0.000 1.051 109 T CA 0.713 62.843 62.100 0.052 0.000 1.141 109 T CB -0.262 68.626 68.868 0.032 0.000 0.881 109 T HN 0.401 nan 8.240 nan 0.000 0.461 110 F N 1.488 121.422 119.950 -0.027 0.000 2.437 110 F HA 0.411 4.938 4.527 -0.000 0.000 0.288 110 F C 0.606 176.401 175.800 -0.009 0.000 1.085 110 F CA 0.197 58.189 58.000 -0.015 0.000 1.430 110 F CB 0.258 39.249 39.000 -0.016 0.000 1.120 110 F HN 0.137 nan 8.300 nan 0.000 0.556 111 E N 1.390 121.491 120.200 -0.164 0.000 2.346 111 E HA -0.130 4.220 4.350 -0.000 0.000 0.200 111 E C -2.456 173.914 176.600 -0.383 0.000 1.331 111 E CA 0.052 56.316 56.400 -0.226 0.000 0.668 111 E CB -1.397 28.199 29.700 -0.173 0.000 1.157 111 E HN 0.257 nan 8.360 nan 0.000 0.393 112 P HA 0.316 nan 4.420 nan 0.000 0.284 112 P C 0.052 177.270 177.300 -0.136 0.000 1.287 112 P CA -0.178 62.747 63.100 -0.292 0.000 0.824 112 P CB 1.413 33.064 31.700 -0.081 0.000 1.180 113 A N 0.356 123.133 122.820 -0.072 0.000 1.993 113 A HA 0.294 4.614 4.320 -0.000 0.000 0.207 113 A C 1.012 178.580 177.584 -0.027 0.000 1.224 113 A CA 0.698 52.718 52.037 -0.028 0.000 0.749 113 A CB -0.324 18.691 19.000 0.025 0.000 0.884 113 A HN 0.481 nan 8.150 nan 0.000 0.467 114 I N -0.260 120.288 120.570 -0.037 0.000 2.545 114 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 114 I C -0.493 175.585 176.117 -0.064 0.000 1.040 114 I CA -0.275 60.980 61.300 -0.076 0.000 1.068 114 I CB 2.136 40.043 38.000 -0.156 0.000 1.251 114 I HN 0.230 nan 8.210 nan 0.000 0.424 115 M N 5.732 125.296 119.600 -0.060 0.000 2.167 115 M HA 0.384 4.864 4.480 -0.000 0.000 0.333 115 M C -0.383 175.876 176.300 -0.068 0.000 1.030 115 M CA -0.461 54.811 55.300 -0.047 0.000 0.963 115 M CB 1.405 33.988 32.600 -0.028 0.000 1.589 115 M HN 0.747 nan 8.290 nan 0.000 0.431 116 T N 3.029 117.537 114.554 -0.077 0.000 2.817 116 T HA 0.517 4.867 4.350 -0.000 0.000 0.293 116 T C -0.789 173.883 174.700 -0.047 0.000 0.964 116 T CA -0.728 61.323 62.100 -0.082 0.000 1.085 116 T CB 1.006 69.814 68.868 -0.100 0.000 0.921 116 T HN 0.622 nan 8.240 nan 0.000 0.502 117 L N 3.098 124.298 121.223 -0.039 0.000 2.372 117 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 117 L C -0.693 176.174 176.870 -0.004 0.000 0.989 117 L CA -0.442 54.387 54.840 -0.017 0.000 0.841 117 L CB 1.643 43.693 42.059 -0.015 0.000 1.225 117 L HN 0.872 nan 8.230 nan 0.000 0.414 118 D N 3.171 123.578 120.400 0.012 0.000 2.350 118 D HA 0.228 4.868 4.640 -0.000 0.000 0.249 118 D C 0.706 177.022 176.300 0.027 0.000 1.119 118 D CA 0.031 54.049 54.000 0.030 0.000 0.886 118 D CB 0.968 41.797 40.800 0.049 0.000 1.195 118 D HN 0.632 nan 8.370 nan 0.000 0.437 119 L N 2.320 123.560 121.223 0.029 0.000 2.628 119 L HA 0.142 4.482 4.340 -0.000 0.000 0.229 119 L C 0.590 177.474 176.870 0.023 0.000 1.137 119 L CA 0.086 54.938 54.840 0.020 0.000 0.909 119 L CB 0.243 42.309 42.059 0.012 0.000 1.137 119 L HN 0.327 nan 8.230 nan 0.000 0.470 120 S N 0.531 116.250 115.700 0.032 0.000 2.526 120 S HA 0.371 4.841 4.470 -0.000 0.000 0.245 120 S C 0.359 174.978 174.600 0.031 0.000 1.103 120 S CA -0.286 57.932 58.200 0.030 0.000 1.095 120 S CB 0.027 63.248 63.200 0.036 0.000 0.826 120 S HN 0.198 nan 8.310 nan 0.000 0.468 121 M N 2.494 122.112 119.600 0.031 0.000 2.077 121 M HA 0.271 4.751 4.480 -0.000 0.000 0.348 121 M C -1.890 174.426 176.300 0.027 0.000 1.252 121 M CA -2.220 53.100 55.300 0.033 0.000 1.096 121 M CB 0.973 33.596 32.600 0.038 0.000 1.568 121 M HN -0.082 nan 8.290 nan 0.000 0.456 122 P HA -0.124 nan 4.420 nan 0.000 0.219 122 P C 0.320 177.632 177.300 0.020 0.000 1.146 122 P CA 1.287 64.399 63.100 0.019 0.000 0.808 122 P CB 0.174 31.884 31.700 0.016 0.000 0.779 123 K N -1.642 118.773 120.400 0.026 0.000 2.373 123 K HA 0.233 4.552 4.320 -0.000 0.000 0.202 123 K C -0.165 176.454 176.600 0.033 0.000 1.025 123 K CA -0.270 56.034 56.287 0.028 0.000 1.115 123 K CB 0.506 33.023 32.500 0.030 0.000 0.858 123 K HN 0.045 nan 8.250 nan 0.000 0.525 124 L N 1.458 122.700 121.223 0.032 0.000 2.439 124 L HA 0.329 4.669 4.340 -0.000 0.000 0.270 124 L C -1.666 175.218 176.870 0.023 0.000 0.972 124 L CA -0.640 54.219 54.840 0.031 0.000 0.836 124 L CB 1.751 43.832 42.059 0.036 0.000 1.255 124 L HN -0.118 nan 8.230 nan 0.000 0.404 125 D N 2.903 123.314 120.400 0.019 0.000 2.359 125 D HA 0.345 4.985 4.640 -0.000 0.000 0.230 125 D C 1.154 177.461 176.300 0.011 0.000 1.118 125 D CA 0.373 54.381 54.000 0.013 0.000 0.844 125 D CB 1.925 42.731 40.800 0.011 0.000 1.059 125 D HN 0.739 nan 8.370 nan 0.000 0.493 126 G N 3.420 112.225 108.800 0.008 0.000 2.442 126 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 126 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 126 G C 1.418 176.318 174.900 0.000 0.000 1.141 126 G CA 0.404 45.506 45.100 0.004 0.000 0.763 126 G HN 0.498 nan 8.290 nan 0.000 0.554 127 L N 1.178 122.400 121.223 -0.001 0.000 2.012 127 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 127 L C 2.389 179.259 176.870 -0.001 0.000 1.073 127 L CA 1.742 56.580 54.840 -0.003 0.000 0.748 127 L CB -0.561 41.495 42.059 -0.005 0.000 0.891 127 L HN 0.149 nan 8.230 nan 0.000 0.431 128 D N -1.112 119.290 120.400 0.003 0.000 2.219 128 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 128 D C 2.385 178.689 176.300 0.006 0.000 0.970 128 D CA 0.880 54.884 54.000 0.005 0.000 0.851 128 D CB 0.024 40.830 40.800 0.009 0.000 0.943 128 D HN 0.153 nan 8.370 nan 0.000 0.488 129 V N 1.369 121.286 119.914 0.005 0.000 2.295 129 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 129 V C 2.524 178.616 176.094 -0.002 0.000 1.049 129 V CA 1.195 63.497 62.300 0.003 0.000 1.024 129 V CB -0.332 31.492 31.823 0.002 0.000 0.648 129 V HN 0.152 nan 8.190 nan 0.000 0.447 130 I N -0.558 120.010 120.570 -0.003 0.000 2.179 130 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 130 I C 2.712 178.826 176.117 -0.005 0.000 1.088 130 I CA 1.652 62.949 61.300 -0.006 0.000 1.357 130 I CB -0.477 37.520 38.000 -0.006 0.000 1.051 130 I HN 0.175 nan 8.210 nan 0.000 0.409 131 R N 0.461 120.959 120.500 -0.003 0.000 2.094 131 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 131 R C 2.481 178.781 176.300 -0.001 0.000 1.137 131 R CA 1.999 58.098 56.100 -0.001 0.000 0.943 131 R CB -0.462 29.838 30.300 0.000 0.000 0.850 131 R HN 0.247 nan 8.270 nan 0.000 0.433 132 S N 0.537 116.237 115.700 0.001 0.000 2.423 132 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 132 S C 1.632 176.231 174.600 -0.003 0.000 1.014 132 S CA 0.608 58.809 58.200 0.001 0.000 0.965 132 S CB -0.139 63.064 63.200 0.005 0.000 0.785 132 S HN 0.099 nan 8.310 nan 0.000 0.495 133 L N 2.175 123.394 121.223 -0.006 0.000 2.027 133 L HA 0.064 4.404 4.340 -0.000 0.000 0.206 133 L C 2.080 178.945 176.870 -0.009 0.000 1.074 133 L CA 1.747 56.581 54.840 -0.009 0.000 0.745 133 L CB -0.535 41.517 42.059 -0.012 0.000 0.898 133 L HN 0.180 nan 8.230 nan 0.000 0.433 134 R N -1.236 119.259 120.500 -0.007 0.000 2.300 134 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 134 R C 0.835 177.132 176.300 -0.005 0.000 0.920 134 R CA 0.185 56.281 56.100 -0.006 0.000 1.046 134 R CB 0.094 30.390 30.300 -0.006 0.000 0.984 134 R HN 0.349 nan 8.270 nan 0.000 0.493 135 Q N -0.073 119.725 119.800 -0.003 0.000 2.157 135 Q HA 0.219 4.559 4.340 -0.000 0.000 0.229 135 Q C 0.055 176.054 176.000 -0.001 0.000 0.827 135 Q CA 0.105 55.907 55.803 -0.002 0.000 1.055 135 Q CB 0.733 29.471 28.738 -0.001 0.000 1.157 135 Q HN 0.273 nan 8.270 nan 0.000 0.482 136 N N -0.267 118.432 118.700 -0.002 0.000 2.160 136 N HA 0.112 4.852 4.740 -0.000 0.000 0.226 136 N C -0.819 174.688 175.510 -0.004 0.000 1.256 136 N CA -0.150 52.898 53.050 -0.002 0.000 0.890 136 N CB 0.561 39.047 38.487 -0.002 0.000 1.116 136 N HN -0.045 nan 8.380 nan 0.000 0.517 137 K N 0.400 120.797 120.400 -0.005 0.000 3.096 137 K HA -0.137 4.183 4.320 -0.000 0.000 0.266 137 K C -0.791 175.804 176.600 -0.009 0.000 1.043 137 K CA 0.129 56.413 56.287 -0.006 0.000 0.758 137 K CB -1.833 30.664 32.500 -0.005 0.000 1.260 137 K HN -0.002 nan 8.250 nan 0.000 0.481 138 V N 0.691 120.599 119.914 -0.011 0.000 2.572 138 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 138 V C 1.168 177.253 176.094 -0.016 0.000 1.039 138 V CA 0.047 62.338 62.300 -0.014 0.000 1.055 138 V CB 1.159 32.972 31.823 -0.017 0.000 0.969 138 V HN 0.436 nan 8.190 nan 0.000 0.482 139 A N 3.880 126.689 122.820 -0.018 0.000 2.287 139 A HA 0.542 4.862 4.320 -0.000 0.000 0.273 139 A C 0.846 178.414 177.584 -0.026 0.000 1.091 139 A CA -0.294 51.731 52.037 -0.020 0.000 0.817 139 A CB -0.309 18.680 19.000 -0.019 0.000 1.069 139 A HN 1.142 nan 8.150 nan 0.000 0.492 140 N N -0.678 118.005 118.700 -0.029 0.000 2.735 140 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 140 N C -0.539 174.950 175.510 -0.036 0.000 1.083 140 N CA 1.339 54.366 53.050 -0.037 0.000 0.703 140 N CB -1.533 36.926 38.487 -0.048 0.000 1.005 140 N HN 0.749 nan 8.380 nan 0.000 0.550 141 Q N 0.641 120.424 119.800 -0.028 0.000 2.300 141 Q HA 0.146 4.486 4.340 -0.000 0.000 0.262 141 Q C -1.675 174.309 176.000 -0.027 0.000 1.109 141 Q CA -1.067 54.720 55.803 -0.026 0.000 0.905 141 Q CB 0.604 29.330 28.738 -0.020 0.000 1.280 141 Q HN 0.319 nan 8.270 nan 0.000 0.426 142 P HA 0.142 nan 4.420 nan 0.000 0.277 142 P C -0.757 176.525 177.300 -0.030 0.000 1.271 142 P CA -0.520 62.560 63.100 -0.033 0.000 0.795 142 P CB 0.867 32.546 31.700 -0.036 0.000 1.101 143 K N 0.917 121.297 120.400 -0.033 0.000 2.322 143 K HA 0.321 4.641 4.320 -0.000 0.000 0.283 143 K C 0.130 176.704 176.600 -0.044 0.000 1.042 143 K CA -0.172 56.093 56.287 -0.036 0.000 0.958 143 K CB 0.085 32.562 32.500 -0.039 0.000 0.984 143 K HN 0.443 nan 8.250 nan 0.000 0.473 144 I N 4.297 124.845 120.570 -0.036 0.000 2.306 144 I HA 0.078 4.248 4.170 -0.000 0.000 0.288 144 I C -0.199 175.892 176.117 -0.042 0.000 1.036 144 I CA -0.952 60.325 61.300 -0.037 0.000 1.221 144 I CB 0.780 38.766 38.000 -0.023 0.000 1.385 144 I HN 0.171 nan 8.210 nan 0.000 0.472 145 L N 8.854 130.037 121.223 -0.066 0.000 2.259 145 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 145 L C -0.380 176.449 176.870 -0.068 0.000 1.051 145 L CA -0.123 54.667 54.840 -0.084 0.000 0.824 145 L CB 1.147 43.122 42.059 -0.140 0.000 1.206 145 L HN 0.274 nan 8.230 nan 0.000 0.429 146 V N 6.184 126.083 119.914 -0.025 0.000 2.498 146 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 146 V C -0.217 175.874 176.094 -0.005 0.000 1.048 146 V CA -0.459 61.839 62.300 -0.003 0.000 0.967 146 V CB 1.863 33.700 31.823 0.022 0.000 0.988 146 V HN 0.482 nan 8.190 nan 0.000 0.473 147 V N 5.616 125.522 119.914 -0.014 0.000 2.318 147 V HA 0.312 4.432 4.120 -0.000 0.000 0.271 147 V C 0.468 176.596 176.094 0.056 0.000 1.030 147 V CA -0.075 62.222 62.300 -0.005 0.000 0.844 147 V CB 1.230 33.052 31.823 -0.002 0.000 1.015 147 V HN 0.893 nan 8.190 nan 0.000 0.460 148 S N 3.692 119.445 115.700 0.089 0.000 2.645 148 S HA 0.809 5.279 4.470 -0.000 0.000 0.266 148 S C 0.706 175.362 174.600 0.094 0.000 1.258 148 S CA 0.525 58.769 58.200 0.074 0.000 0.990 148 S CB 1.491 64.729 63.200 0.062 0.000 0.967 148 S HN 1.000 nan 8.310 nan 0.000 0.556 149 G N 0.777 109.614 108.800 0.062 0.000 3.554 149 G HA2 0.187 4.147 3.960 -0.000 0.000 0.168 149 G HA3 0.187 4.147 3.960 -0.000 0.000 0.168 149 G C 0.477 175.400 174.900 0.038 0.000 1.271 149 G CA 0.063 45.201 45.100 0.062 0.000 1.339 149 G HN 0.765 nan 8.290 nan 0.000 0.731 150 L N 0.163 121.403 121.223 0.028 0.000 2.079 150 L HA 0.260 4.600 4.340 -0.000 0.000 0.210 150 L C 0.729 177.604 176.870 0.008 0.000 1.081 150 L CA 1.541 56.391 54.840 0.017 0.000 0.752 150 L CB -0.724 41.343 42.059 0.015 0.000 0.896 150 L HN 0.207 nan 8.230 nan 0.000 0.433 151 D N -0.867 119.535 120.400 0.003 0.000 2.272 151 D HA 0.342 4.982 4.640 -0.000 0.000 0.247 151 D C 0.417 176.704 176.300 -0.022 0.000 0.990 151 D CA -0.454 53.541 54.000 -0.008 0.000 0.931 151 D CB 1.878 42.673 40.800 -0.008 0.000 1.195 151 D HN 0.025 nan 8.370 nan 0.000 0.477 152 K N 0.532 120.913 120.400 -0.031 0.000 2.544 152 K HA 0.240 4.560 4.320 -0.000 0.000 0.213 152 K C 1.220 177.784 176.600 -0.060 0.000 1.392 152 K CA 0.010 56.264 56.287 -0.055 0.000 0.980 152 K CB 0.840 33.311 32.500 -0.048 0.000 1.177 152 K HN 0.318 nan 8.250 nan 0.000 0.570 153 A N 2.034 124.830 122.820 -0.041 0.000 1.897 153 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 153 A C 2.012 179.572 177.584 -0.040 0.000 1.181 153 A CA 1.253 53.268 52.037 -0.037 0.000 0.620 153 A CB -0.119 18.866 19.000 -0.025 0.000 0.821 153 A HN 0.000 nan 8.150 nan 0.000 0.443 154 K N -0.598 119.781 120.400 -0.035 0.000 2.032 154 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 154 K C 1.988 178.559 176.600 -0.048 0.000 1.048 154 K CA 1.694 57.962 56.287 -0.032 0.000 0.927 154 K CB -0.602 31.885 32.500 -0.021 0.000 0.712 154 K HN 0.456 nan 8.250 nan 0.000 0.441 155 L N 2.005 123.185 121.223 -0.071 0.000 2.017 155 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 155 L C 2.541 179.327 176.870 -0.140 0.000 1.073 155 L CA 1.928 56.697 54.840 -0.118 0.000 0.745 155 L CB -0.718 41.235 42.059 -0.176 0.000 0.894 155 L HN 0.274 nan 8.230 nan 0.000 0.432 156 Q N -0.441 119.282 119.800 -0.127 0.000 2.167 156 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 156 Q C 1.890 177.848 176.000 -0.071 0.000 0.970 156 Q CA 1.632 57.367 55.803 -0.113 0.000 0.855 156 Q CB -0.689 27.993 28.738 -0.093 0.000 0.911 156 Q HN 0.836 nan 8.270 nan 0.000 0.438 157 Q N -0.269 119.499 119.800 -0.054 0.000 2.425 157 Q HA 0.197 4.537 4.340 -0.000 0.000 0.204 157 Q C 1.734 177.716 176.000 -0.031 0.000 0.933 157 Q CA 0.581 56.363 55.803 -0.036 0.000 0.939 157 Q CB 0.110 28.831 28.738 -0.027 0.000 1.044 157 Q HN 0.388 nan 8.270 nan 0.000 0.513 158 A N 0.974 123.772 122.820 -0.038 0.000 1.930 158 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 158 A C 2.191 179.762 177.584 -0.021 0.000 1.176 158 A CA 1.080 53.101 52.037 -0.027 0.000 0.632 158 A CB -0.441 18.543 19.000 -0.027 0.000 0.819 158 A HN 0.222 nan 8.150 nan 0.000 0.445 159 V N -0.087 119.809 119.914 -0.031 0.000 2.427 159 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 159 V C 2.657 178.745 176.094 -0.011 0.000 1.051 159 V CA 2.338 64.630 62.300 -0.013 0.000 1.048 159 V CB -1.349 30.464 31.823 -0.017 0.000 0.666 159 V HN 0.570 nan 8.190 nan 0.000 0.456 160 T N -0.349 114.193 114.554 -0.019 0.000 2.746 160 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 160 T C 1.906 176.600 174.700 -0.010 0.000 1.039 160 T CA 1.758 63.850 62.100 -0.014 0.000 1.142 160 T CB -0.185 68.672 68.868 -0.018 0.000 0.866 160 T HN 0.448 nan 8.240 nan 0.000 0.444 161 E N 0.428 120.621 120.200 -0.012 0.000 2.208 161 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 161 E C 1.440 178.036 176.600 -0.007 0.000 0.988 161 E CA 1.022 57.417 56.400 -0.009 0.000 0.828 161 E CB -0.139 29.555 29.700 -0.009 0.000 0.763 161 E HN 0.550 nan 8.360 nan 0.000 0.478 162 G N -1.595 107.202 108.800 -0.006 0.000 2.731 162 G HA2 0.015 3.975 3.960 -0.000 0.000 0.219 162 G HA3 0.015 3.975 3.960 -0.000 0.000 0.219 162 G C -0.031 174.867 174.900 -0.003 0.000 0.989 162 G CA -0.242 44.856 45.100 -0.004 0.000 0.871 162 G HN 0.418 nan 8.290 nan 0.000 0.591 163 A N 0.371 123.190 122.820 -0.001 0.000 2.440 163 A HA 0.551 4.871 4.320 -0.000 0.000 0.251 163 A C 1.126 178.718 177.584 0.013 0.000 1.089 163 A CA 0.691 52.730 52.037 0.004 0.000 0.779 163 A CB 0.395 19.401 19.000 0.009 0.000 1.022 163 A HN 0.163 nan 8.150 nan 0.000 0.492 164 D N 0.283 120.687 120.400 0.007 0.000 2.120 164 D HA 0.007 4.647 4.640 -0.000 0.000 0.202 164 D C 0.016 176.328 176.300 0.020 0.000 0.972 164 D CA 1.348 55.352 54.000 0.006 0.000 0.837 164 D CB 0.326 41.120 40.800 -0.010 0.000 0.989 164 D HN 0.676 nan 8.370 nan 0.000 0.469 165 D N -1.990 118.422 120.400 0.020 0.000 2.626 165 D HA 0.258 4.898 4.640 -0.000 0.000 0.278 165 D C -1.414 174.930 176.300 0.074 0.000 1.211 165 D CA -0.728 53.291 54.000 0.032 0.000 0.903 165 D CB 1.432 42.199 40.800 -0.055 0.000 1.408 165 D HN -0.023 nan 8.370 nan 0.000 0.454 166 Y N -0.939 119.314 120.300 -0.077 0.000 2.638 166 Y HA 0.782 5.332 4.550 -0.000 0.000 0.339 166 Y C -1.721 174.097 175.900 -0.137 0.000 1.084 166 Y CA -1.096 56.946 58.100 -0.097 0.000 1.068 166 Y CB 1.109 39.531 38.460 -0.064 0.000 1.294 166 Y HN 0.242 nan 8.280 nan 0.000 0.480 167 L N 2.153 123.306 121.223 -0.117 0.000 2.386 167 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 167 L C -0.564 176.377 176.870 0.119 0.000 0.993 167 L CA -0.764 53.923 54.840 -0.255 0.000 0.819 167 L CB 2.210 43.858 42.059 -0.684 0.000 1.294 167 L HN 0.739 nan 8.230 nan 0.000 0.414 168 E N 1.602 121.924 120.200 0.203 0.000 2.202 168 E HA 0.297 4.647 4.350 -0.000 0.000 0.272 168 E C -1.013 175.757 176.600 0.283 0.000 0.951 168 E CA -1.006 55.565 56.400 0.284 0.000 0.813 168 E CB 2.134 32.028 29.700 0.325 0.000 1.151 168 E HN 0.288 nan 8.360 nan 0.000 0.398 169 K N 3.314 123.851 120.400 0.228 0.000 2.349 169 K HA 0.197 4.516 4.320 -0.000 0.000 0.288 169 K C -2.180 174.491 176.600 0.118 0.000 1.058 169 K CA -1.122 55.276 56.287 0.184 0.000 0.953 169 K CB 0.547 33.121 32.500 0.124 0.000 0.997 169 K HN 0.198 nan 8.250 nan 0.000 0.477 170 P HA 0.317 nan 4.420 nan 0.000 0.290 170 P C -1.326 176.046 177.300 0.121 0.000 1.275 170 P CA -0.640 62.490 63.100 0.050 0.000 0.841 170 P CB 0.689 32.377 31.700 -0.020 0.000 1.042 171 F N -0.963 118.991 119.950 0.008 0.000 2.532 171 F HA 0.532 5.059 4.527 -0.000 0.000 0.321 171 F C -0.288 175.509 175.800 -0.006 0.000 1.089 171 F CA -1.181 56.817 58.000 -0.004 0.000 0.926 171 F CB 1.241 40.233 39.000 -0.013 0.000 1.168 171 F HN 0.142 nan 8.300 nan 0.000 0.459 172 D N 1.796 122.267 120.400 0.119 0.000 2.360 172 D HA 0.056 4.696 4.640 -0.000 0.000 0.242 172 D C 0.529 176.908 176.300 0.131 0.000 1.184 172 D CA 0.038 54.066 54.000 0.048 0.000 0.930 172 D CB 0.972 41.806 40.800 0.056 0.000 1.161 172 D HN 0.693 nan 8.370 nan 0.000 0.447 173 N N 1.321 120.057 118.700 0.059 0.000 2.166 173 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 173 N C 0.918 176.492 175.510 0.106 0.000 1.019 173 N CA 0.868 53.974 53.050 0.093 0.000 0.856 173 N CB -0.050 38.464 38.487 0.045 0.000 0.993 173 N HN 0.448 nan 8.380 nan 0.000 0.426 174 D N 0.467 120.915 120.400 0.079 0.000 2.149 174 D HA 0.020 4.660 4.640 -0.000 0.000 0.201 174 D C 1.728 178.071 176.300 0.072 0.000 0.972 174 D CA 0.802 54.842 54.000 0.067 0.000 0.835 174 D CB -0.204 40.621 40.800 0.043 0.000 0.966 174 D HN 0.205 nan 8.370 nan 0.000 0.476 175 A N 0.653 123.527 122.820 0.090 0.000 2.019 175 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 175 A C 2.123 179.730 177.584 0.038 0.000 1.164 175 A CA 0.787 52.866 52.037 0.069 0.000 0.644 175 A CB -0.488 18.574 19.000 0.103 0.000 0.805 175 A HN 0.245 nan 8.150 nan 0.000 0.449 176 L N -0.406 120.883 121.223 0.109 0.000 2.027 176 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 176 L C 2.204 179.068 176.870 -0.011 0.000 1.074 176 L CA 1.712 56.561 54.840 0.015 0.000 0.745 176 L CB -0.398 41.768 42.059 0.178 0.000 0.898 176 L HN 0.369 nan 8.230 nan 0.000 0.433 177 L N -0.670 120.594 121.223 0.069 0.000 2.156 177 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 177 L C 2.101 179.101 176.870 0.217 0.000 1.095 177 L CA 0.852 55.784 54.840 0.154 0.000 0.770 177 L CB -0.800 41.381 42.059 0.203 0.000 0.914 177 L HN 0.269 nan 8.230 nan 0.000 0.439 178 D N -0.066 120.398 120.400 0.107 0.000 2.178 178 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 178 D C 2.277 178.605 176.300 0.047 0.000 0.974 178 D CA 0.882 54.929 54.000 0.079 0.000 0.841 178 D CB -0.014 40.802 40.800 0.027 0.000 0.953 178 D HN 0.038 nan 8.370 nan 0.000 0.478 179 R N 0.304 120.793 120.500 -0.019 0.000 2.075 179 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 179 R C 2.187 178.442 176.300 -0.075 0.000 1.126 179 R CA 0.519 56.569 56.100 -0.084 0.000 0.963 179 R CB -0.377 29.820 30.300 -0.172 0.000 0.858 179 R HN 0.113 nan 8.270 nan 0.000 0.435 180 I N -0.104 120.415 120.570 -0.084 0.000 2.179 180 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 180 I C 1.728 177.792 176.117 -0.088 0.000 1.088 180 I CA 1.715 62.915 61.300 -0.167 0.000 1.357 180 I CB -0.944 36.856 38.000 -0.333 0.000 1.051 180 I HN 0.286 nan 8.210 nan 0.000 0.409 181 H N 0.409 119.506 119.070 0.045 0.000 2.428 181 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 181 H C 1.631 176.989 175.328 0.050 0.000 1.062 181 H CA 1.238 57.346 56.048 0.099 0.000 1.350 181 H CB -0.033 29.797 29.762 0.112 0.000 1.403 181 H HN 0.240 nan 8.280 nan 0.000 0.533 182 D N -0.377 120.093 120.400 0.115 0.000 2.269 182 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 182 D C 1.759 178.072 176.300 0.022 0.000 0.963 182 D CA 0.338 54.370 54.000 0.053 0.000 0.864 182 D CB 0.021 40.831 40.800 0.017 0.000 0.936 182 D HN 0.203 nan 8.370 nan 0.000 0.505 183 L N 0.063 121.287 121.223 0.001 0.000 2.131 183 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 183 L C 2.148 179.017 176.870 -0.002 0.000 1.087 183 L CA 0.941 55.770 54.840 -0.019 0.000 0.767 183 L CB -0.105 41.919 42.059 -0.058 0.000 0.917 183 L HN 0.006 nan 8.230 nan 0.000 0.441 184 V N -3.821 116.103 119.914 0.016 0.000 2.795 184 V HA 0.173 4.293 4.120 -0.000 0.000 0.243 184 V C 1.165 177.284 176.094 0.042 0.000 1.069 184 V CA 0.037 62.356 62.300 0.033 0.000 1.089 184 V CB -0.771 31.089 31.823 0.063 0.000 0.756 184 V HN 0.269 nan 8.190 nan 0.000 0.471 185 N N 0.000 118.736 118.700 0.061 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 185 N CA 0.000 53.086 53.050 0.061 0.000 0.885 185 N CB 0.000 38.543 38.487 0.093 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667