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_U DATA FIRST_RESID 66 DATA SEQUENCE QSKRILVVDD DQAMAAAIER VLKRDHWQVE IAHNGFDAGI KLSTFEPAIM DATA SEQUENCE TLDLSMPKLD GLDVIRSLRQ NKVANQPKIL VVSGLDKAKL QQAVTEGADD DATA SEQUENCE YLEKPFDNDA LLDRIHDLV 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 0.000 175.985 176.000 -0.025 0.000 1.003 66 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 66 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 67 S N 1.579 117.270 115.700 -0.015 0.000 2.615 67 S HA 0.656 5.126 4.470 -0.000 0.000 0.269 67 S C -0.884 173.733 174.600 0.030 0.000 1.161 67 S CA -0.630 57.556 58.200 -0.023 0.000 0.817 67 S CB 0.981 64.144 63.200 -0.062 0.000 1.131 67 S HN 0.296 nan 8.310 nan 0.000 0.467 68 K N 1.652 122.064 120.400 0.020 0.000 2.440 68 K HA 0.162 4.482 4.320 -0.000 0.000 0.206 68 K C 0.245 177.044 176.600 0.330 0.000 1.025 68 K CA -0.176 56.188 56.287 0.127 0.000 1.135 68 K CB 0.233 32.609 32.500 -0.207 0.000 0.856 68 K HN 0.636 nan 8.250 nan 0.000 0.502 69 R N 0.566 121.138 120.500 0.119 0.000 2.349 69 R HA 0.508 4.847 4.340 -0.000 0.000 0.299 69 R C -0.429 175.897 176.300 0.042 0.000 1.027 69 R CA -0.372 55.753 56.100 0.042 0.000 0.958 69 R CB 0.760 30.832 30.300 -0.380 0.000 1.047 69 R HN -0.132 nan 8.270 nan 0.000 0.468 70 I N 3.889 124.607 120.570 0.247 0.000 2.466 70 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 70 I C -0.973 175.347 176.117 0.339 0.000 1.026 70 I CA -1.383 60.017 61.300 0.166 0.000 1.078 70 I CB 2.078 40.078 38.000 -0.001 0.000 1.249 70 I HN 0.505 nan 8.210 nan 0.000 0.429 71 L N 8.482 129.856 121.223 0.252 0.000 2.257 71 L HA 0.454 4.794 4.340 -0.000 0.000 0.290 71 L C -0.632 176.273 176.870 0.058 0.000 1.044 71 L CA -0.164 54.796 54.840 0.200 0.000 0.810 71 L CB 1.300 43.486 42.059 0.212 0.000 1.193 71 L HN 0.319 nan 8.230 nan 0.000 0.425 72 V N 6.555 126.481 119.914 0.019 0.000 2.348 72 V HA 0.333 4.453 4.120 -0.000 0.000 0.270 72 V C -0.151 175.939 176.094 -0.007 0.000 1.037 72 V CA -0.555 61.745 62.300 -0.001 0.000 0.872 72 V CB 1.371 33.194 31.823 0.001 0.000 1.002 72 V HN 0.527 nan 8.190 nan 0.000 0.464 73 V N 4.722 124.639 119.914 0.006 0.000 2.311 73 V HA 0.564 4.684 4.120 -0.000 0.000 0.275 73 V C -0.456 175.664 176.094 0.044 0.000 1.022 73 V CA -0.200 62.110 62.300 0.016 0.000 0.830 73 V CB 1.265 33.096 31.823 0.013 0.000 1.012 73 V HN 0.903 nan 8.190 nan 0.000 0.452 74 D N 2.729 123.176 120.400 0.079 0.000 2.886 74 D HA 0.186 4.825 4.640 -0.000 0.000 0.216 74 D C 0.306 176.714 176.300 0.179 0.000 1.256 74 D CA -0.366 53.699 54.000 0.107 0.000 0.844 74 D CB 2.534 43.395 40.800 0.102 0.000 1.669 74 D HN 0.565 nan 8.370 nan 0.000 0.513 75 D N 1.108 121.579 120.400 0.117 0.000 2.289 75 D HA -0.111 4.529 4.640 -0.000 0.000 0.207 75 D C 0.207 176.498 176.300 -0.014 0.000 0.966 75 D CA 0.020 54.069 54.000 0.082 0.000 0.868 75 D CB 0.246 41.073 40.800 0.044 0.000 0.943 75 D HN 0.259 nan 8.370 nan 0.000 0.514 76 D N 1.397 121.807 120.400 0.017 0.000 2.359 76 D HA -0.010 4.630 4.640 -0.000 0.000 0.250 76 D C 1.069 177.363 176.300 -0.010 0.000 1.264 76 D CA 0.024 54.017 54.000 -0.013 0.000 0.911 76 D CB 1.173 41.982 40.800 0.016 0.000 1.056 76 D HN 0.155 nan 8.370 nan 0.000 0.499 77 Q N 2.702 122.437 119.800 -0.110 0.000 2.079 77 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 77 Q C 1.965 177.975 176.000 0.017 0.000 0.974 77 Q CA 1.486 57.239 55.803 -0.083 0.000 0.840 77 Q CB -0.007 28.595 28.738 -0.226 0.000 0.898 77 Q HN 0.622 nan 8.270 nan 0.000 0.430 78 A N 0.949 123.764 122.820 -0.007 0.000 1.908 78 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 78 A C 2.067 179.662 177.584 0.019 0.000 1.181 78 A CA 1.705 53.745 52.037 0.005 0.000 0.627 78 A CB -0.439 18.557 19.000 -0.008 0.000 0.818 78 A HN 0.325 nan 8.150 nan 0.000 0.445 79 M N 0.011 119.627 119.600 0.026 0.000 2.156 79 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 79 M C 2.152 178.489 176.300 0.063 0.000 1.067 79 M CA 1.522 56.844 55.300 0.038 0.000 1.131 79 M CB -0.700 31.926 32.600 0.044 0.000 1.368 79 M HN 0.364 nan 8.290 nan 0.000 0.416 80 A N -0.248 122.622 122.820 0.083 0.000 1.902 80 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 80 A C 2.359 179.985 177.584 0.071 0.000 1.181 80 A CA 2.062 54.156 52.037 0.094 0.000 0.623 80 A CB -1.411 17.679 19.000 0.151 0.000 0.818 80 A HN 0.614 nan 8.150 nan 0.000 0.443 81 A N -0.230 122.631 122.820 0.069 0.000 1.933 81 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 81 A C 2.487 180.093 177.584 0.037 0.000 1.175 81 A CA 2.003 54.069 52.037 0.049 0.000 0.628 81 A CB -0.944 18.082 19.000 0.044 0.000 0.814 81 A HN 1.038 nan 8.150 nan 0.000 0.444 82 A N -0.117 122.724 122.820 0.034 0.000 1.898 82 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 82 A C 2.101 179.708 177.584 0.038 0.000 1.181 82 A CA 1.473 53.525 52.037 0.025 0.000 0.620 82 A CB -0.567 18.438 19.000 0.009 0.000 0.819 82 A HN 0.490 nan 8.150 nan 0.000 0.442 83 I N -0.582 120.021 120.570 0.056 0.000 2.252 83 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 83 I C 2.542 178.690 176.117 0.052 0.000 1.102 83 I CA 1.725 63.069 61.300 0.073 0.000 1.385 83 I CB -0.311 37.744 38.000 0.091 0.000 1.064 83 I HN 0.549 nan 8.210 nan 0.000 0.414 84 E N 1.402 121.629 120.200 0.044 0.000 2.058 84 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 84 E C 2.413 179.042 176.600 0.048 0.000 0.997 84 E CA 1.453 57.878 56.400 0.041 0.000 0.801 84 E CB -0.089 29.629 29.700 0.029 0.000 0.746 84 E HN 0.294 nan 8.360 nan 0.000 0.450 85 R N 0.073 120.597 120.500 0.040 0.000 2.081 85 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 85 R C 2.327 178.653 176.300 0.043 0.000 1.131 85 R CA 1.515 57.636 56.100 0.035 0.000 0.960 85 R CB -0.137 30.177 30.300 0.025 0.000 0.856 85 R HN 0.146 nan 8.270 nan 0.000 0.436 86 V N 1.322 121.266 119.914 0.050 0.000 2.295 86 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 86 V C 2.362 178.515 176.094 0.097 0.000 1.049 86 V CA 1.655 63.994 62.300 0.064 0.000 1.024 86 V CB -0.369 31.495 31.823 0.068 0.000 0.648 86 V HN 0.342 nan 8.190 nan 0.000 0.447 87 L N -0.723 120.558 121.223 0.097 0.000 2.056 87 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 87 L C 2.720 179.746 176.870 0.261 0.000 1.078 87 L CA 1.295 56.232 54.840 0.162 0.000 0.749 87 L CB -0.657 41.429 42.059 0.044 0.000 0.901 87 L HN 0.239 nan 8.230 nan 0.000 0.433 88 K N 0.309 120.795 120.400 0.142 0.000 2.057 88 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 88 K C 2.134 178.737 176.600 0.006 0.000 1.049 88 K CA 1.254 57.599 56.287 0.096 0.000 0.931 88 K CB -0.326 32.209 32.500 0.058 0.000 0.714 88 K HN 0.233 nan 8.250 nan 0.000 0.440 89 R N 1.278 121.771 120.500 -0.013 0.000 2.105 89 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 89 R C 1.057 177.199 176.300 -0.263 0.000 1.135 89 R CA 1.843 57.878 56.100 -0.109 0.000 0.967 89 R CB -0.180 30.100 30.300 -0.033 0.000 0.861 89 R HN -0.010 nan 8.270 nan 0.000 0.442 90 D N -0.235 120.145 120.400 -0.033 0.000 2.352 90 D HA -0.037 4.603 4.640 -0.000 0.000 0.236 90 D C -0.589 175.723 176.300 0.019 0.000 1.148 90 D CA 0.293 54.348 54.000 0.091 0.000 0.844 90 D CB -0.091 40.977 40.800 0.446 0.000 0.933 90 D HN 0.374 nan 8.370 nan 0.000 0.507 91 H N -2.624 116.456 119.070 0.017 0.000 2.903 91 H HA -0.188 4.368 4.556 -0.000 0.000 0.285 91 H C -0.830 174.328 175.328 -0.284 0.000 1.231 91 H CA 0.658 56.625 56.048 -0.136 0.000 1.135 91 H CB -2.244 27.404 29.762 -0.190 0.000 1.328 91 H HN 0.324 nan 8.280 nan 0.000 0.388 92 W N 1.535 122.880 121.300 0.075 0.000 2.449 92 W HA 0.449 5.109 4.660 -0.000 0.000 0.331 92 W C 0.825 177.388 176.519 0.073 0.000 1.119 92 W CA -0.621 56.758 57.345 0.056 0.000 1.240 92 W CB 0.807 30.284 29.460 0.029 0.000 1.251 92 W HN 0.095 nan 8.180 nan 0.000 0.576 93 Q N 1.840 121.833 119.800 0.321 0.000 2.279 93 Q HA 0.473 4.813 4.340 -0.000 0.000 0.256 93 Q C -1.131 175.104 176.000 0.393 0.000 0.937 93 Q CA -0.169 55.812 55.803 0.297 0.000 0.933 93 Q CB 0.978 29.888 28.738 0.286 0.000 1.189 93 Q HN 0.427 nan 8.270 nan 0.000 0.417 94 V N 4.012 124.078 119.914 0.253 0.000 2.656 94 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 94 V C -0.685 175.336 176.094 -0.122 0.000 1.051 94 V CA -0.731 61.660 62.300 0.152 0.000 0.893 94 V CB 2.057 33.935 31.823 0.092 0.000 0.999 94 V HN 0.842 nan 8.190 nan 0.000 0.426 95 E N 3.374 123.387 120.200 -0.311 0.000 2.312 95 E HA 0.653 5.003 4.350 -0.000 0.000 0.267 95 E C -1.399 175.063 176.600 -0.231 0.000 0.894 95 E CA -0.786 55.340 56.400 -0.457 0.000 0.773 95 E CB 3.126 32.257 29.700 -0.949 0.000 1.241 95 E HN 0.500 nan 8.360 nan 0.000 0.432 96 I N 1.396 121.833 120.570 -0.222 0.000 2.441 96 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 96 I C -0.600 175.348 176.117 -0.282 0.000 0.994 96 I CA -0.717 60.460 61.300 -0.206 0.000 1.144 96 I CB 1.824 39.702 38.000 -0.204 0.000 1.314 96 I HN 0.467 nan 8.210 nan 0.000 0.445 97 A N 4.382 127.062 122.820 -0.232 0.000 2.343 97 A HA 0.497 4.817 4.320 -0.000 0.000 0.308 97 A C -0.125 177.366 177.584 -0.155 0.000 1.092 97 A CA -0.560 51.350 52.037 -0.212 0.000 0.751 97 A CB 0.480 19.425 19.000 -0.092 0.000 1.203 97 A HN 0.799 nan 8.150 nan 0.000 0.452 98 H N 1.272 120.352 119.070 0.016 0.000 2.548 98 H HA 0.067 4.623 4.556 -0.000 0.000 0.265 98 H C 0.042 175.388 175.328 0.030 0.000 0.969 98 H CA 1.171 57.232 56.048 0.021 0.000 1.155 98 H CB 0.136 29.909 29.762 0.018 0.000 1.394 98 H HN 0.848 nan 8.280 nan 0.000 0.570 99 N N -2.219 116.558 118.700 0.127 0.000 2.732 99 N HA 0.241 4.981 4.740 -0.000 0.000 0.259 99 N C 1.217 176.783 175.510 0.094 0.000 1.402 99 N CA -0.247 52.869 53.050 0.110 0.000 0.829 99 N CB 0.454 39.015 38.487 0.122 0.000 1.495 99 N HN -0.146 nan 8.380 nan 0.000 0.511 100 G N -0.099 108.759 108.800 0.097 0.000 2.476 100 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 100 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 100 G C 0.870 175.832 174.900 0.105 0.000 1.164 100 G CA 0.732 45.885 45.100 0.087 0.000 0.768 100 G HN 0.509 nan 8.290 nan 0.000 0.560 101 F N 1.372 121.329 119.950 0.012 0.000 2.134 101 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 101 F C 2.296 178.100 175.800 0.006 0.000 1.097 101 F CA 1.939 59.944 58.000 0.009 0.000 1.264 101 F CB -0.050 38.956 39.000 0.010 0.000 1.001 101 F HN 0.185 nan 8.300 nan 0.000 0.479 102 D N 0.037 120.500 120.400 0.104 0.000 2.144 102 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 102 D C 2.227 178.481 176.300 -0.075 0.000 0.978 102 D CA 1.248 55.250 54.000 0.002 0.000 0.833 102 D CB -0.268 40.560 40.800 0.047 0.000 0.961 102 D HN 0.320 nan 8.370 nan 0.000 0.470 103 A N -0.015 122.779 122.820 -0.045 0.000 1.902 103 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 103 A C 2.345 179.885 177.584 -0.074 0.000 1.181 103 A CA 1.974 53.986 52.037 -0.042 0.000 0.623 103 A CB -1.166 17.826 19.000 -0.013 0.000 0.818 103 A HN 0.336 nan 8.150 nan 0.000 0.443 104 G N -0.017 108.706 108.800 -0.128 0.000 2.421 104 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 104 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 104 G C 1.422 176.197 174.900 -0.208 0.000 1.171 104 G CA 1.098 46.098 45.100 -0.166 0.000 0.775 104 G HN 0.340 nan 8.290 nan 0.000 0.543 105 I N 0.917 121.289 120.570 -0.330 0.000 2.179 105 I HA -0.091 4.079 4.170 -0.000 0.000 0.242 105 I C 2.624 178.673 176.117 -0.114 0.000 1.088 105 I CA 1.280 62.417 61.300 -0.272 0.000 1.357 105 I CB -0.877 36.911 38.000 -0.353 0.000 1.051 105 I HN 0.184 nan 8.210 nan 0.000 0.409 106 K N 0.465 120.820 120.400 -0.076 0.000 2.147 106 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 106 K C 2.147 178.797 176.600 0.083 0.000 1.049 106 K CA 0.906 57.206 56.287 0.021 0.000 0.936 106 K CB -0.172 32.334 32.500 0.011 0.000 0.722 106 K HN 0.247 nan 8.250 nan 0.000 0.446 107 L N 0.316 121.552 121.223 0.022 0.000 2.081 107 L HA -0.274 4.065 4.340 -0.000 0.000 0.212 107 L C 2.219 179.090 176.870 0.001 0.000 1.080 107 L CA 1.269 56.117 54.840 0.012 0.000 0.754 107 L CB -0.248 41.800 42.059 -0.018 0.000 0.893 107 L HN 0.143 nan 8.230 nan 0.000 0.433 108 S N -1.483 114.211 115.700 -0.011 0.000 2.404 108 S HA -0.106 4.363 4.470 -0.000 0.000 0.223 108 S C 1.982 176.590 174.600 0.014 0.000 1.040 108 S CA 1.377 59.570 58.200 -0.010 0.000 0.957 108 S CB -0.059 63.126 63.200 -0.027 0.000 0.826 108 S HN 0.620 nan 8.310 nan 0.000 0.491 109 T N -0.884 113.692 114.554 0.036 0.000 3.014 109 T HA 0.099 4.449 4.350 -0.000 0.000 0.263 109 T C 1.354 176.144 174.700 0.150 0.000 1.078 109 T CA 0.566 62.706 62.100 0.066 0.000 1.135 109 T CB -0.272 68.624 68.868 0.046 0.000 0.895 109 T HN 0.314 nan 8.240 nan 0.000 0.480 110 F N 1.778 121.713 119.950 -0.026 0.000 2.653 110 F HA 0.405 4.932 4.527 -0.000 0.000 0.288 110 F C 0.355 176.150 175.800 -0.010 0.000 1.121 110 F CA -0.812 57.178 58.000 -0.016 0.000 1.384 110 F CB 0.020 39.009 39.000 -0.019 0.000 1.115 110 F HN 0.171 nan 8.300 nan 0.000 0.599 111 E N 2.013 122.162 120.200 -0.084 0.000 2.222 111 E HA -0.189 4.160 4.350 -0.000 0.000 0.189 111 E C -2.334 174.072 176.600 -0.324 0.000 1.415 111 E CA 0.014 56.315 56.400 -0.167 0.000 0.689 111 E CB -1.433 28.195 29.700 -0.120 0.000 1.107 111 E HN 0.266 nan 8.360 nan 0.000 0.350 112 P HA 0.014 nan 4.420 nan 0.000 0.274 112 P C 0.406 177.603 177.300 -0.172 0.000 1.231 112 P CA 0.204 63.093 63.100 -0.353 0.000 0.790 112 P CB 1.311 32.933 31.700 -0.130 0.000 0.951 113 A N 3.013 125.758 122.820 -0.124 0.000 1.968 113 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 113 A C 1.151 178.707 177.584 -0.047 0.000 1.169 113 A CA 1.101 53.106 52.037 -0.052 0.000 0.638 113 A CB -0.556 18.452 19.000 0.013 0.000 0.812 113 A HN 0.570 nan 8.150 nan 0.000 0.446 114 I N -1.255 119.279 120.570 -0.059 0.000 2.686 114 I HA 0.425 4.595 4.170 -0.000 0.000 0.295 114 I C -0.525 175.561 176.117 -0.052 0.000 1.114 114 I CA -0.327 60.927 61.300 -0.076 0.000 1.038 114 I CB 2.212 40.122 38.000 -0.150 0.000 1.238 114 I HN 0.222 nan 8.210 nan 0.000 0.420 115 M N 5.088 124.661 119.600 -0.045 0.000 2.321 115 M HA 0.490 4.969 4.480 -0.000 0.000 0.315 115 M C -0.780 175.493 176.300 -0.044 0.000 1.052 115 M CA -0.336 54.950 55.300 -0.023 0.000 0.936 115 M CB 1.840 34.435 32.600 -0.008 0.000 1.639 115 M HN 0.741 nan 8.290 nan 0.000 0.433 116 T N 2.959 117.487 114.554 -0.043 0.000 2.795 116 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 116 T C -1.009 173.675 174.700 -0.026 0.000 0.980 116 T CA -0.798 61.269 62.100 -0.055 0.000 1.012 116 T CB 1.391 70.213 68.868 -0.076 0.000 0.936 116 T HN 0.630 nan 8.240 nan 0.000 0.457 117 L N 2.740 123.949 121.223 -0.024 0.000 2.404 117 L HA 0.605 4.944 4.340 -0.000 0.000 0.272 117 L C -0.903 175.968 176.870 0.001 0.000 0.980 117 L CA -0.464 54.373 54.840 -0.006 0.000 0.836 117 L CB 1.771 43.826 42.059 -0.007 0.000 1.238 117 L HN 0.891 nan 8.230 nan 0.000 0.408 118 D N 3.488 123.899 120.400 0.019 0.000 2.304 118 D HA 0.269 4.909 4.640 -0.000 0.000 0.250 118 D C 0.524 176.839 176.300 0.025 0.000 1.107 118 D CA -0.089 53.930 54.000 0.031 0.000 0.885 118 D CB 1.006 41.837 40.800 0.052 0.000 1.192 118 D HN 0.688 nan 8.370 nan 0.000 0.436 119 L N 2.454 123.690 121.223 0.023 0.000 2.667 119 L HA 0.155 4.495 4.340 -0.000 0.000 0.232 119 L C 0.568 177.449 176.870 0.017 0.000 1.138 119 L CA 0.078 54.925 54.840 0.013 0.000 0.921 119 L CB 0.198 42.258 42.059 0.000 0.000 1.180 119 L HN 0.359 nan 8.230 nan 0.000 0.487 120 S N 0.063 115.779 115.700 0.027 0.000 2.651 120 S HA 0.348 4.817 4.470 -0.000 0.000 0.246 120 S C 0.461 175.076 174.600 0.025 0.000 1.039 120 S CA -0.366 57.849 58.200 0.025 0.000 1.013 120 S CB 0.165 63.383 63.200 0.030 0.000 0.861 120 S HN 0.198 nan 8.310 nan 0.000 0.485 121 M N 3.362 122.978 119.600 0.027 0.000 2.184 121 M HA 0.194 4.674 4.480 -0.000 0.000 0.351 121 M C -1.500 174.812 176.300 0.021 0.000 1.395 121 M CA -1.695 53.621 55.300 0.028 0.000 1.117 121 M CB 0.398 33.020 32.600 0.035 0.000 1.708 121 M HN -0.067 nan 8.290 nan 0.000 0.468 122 P HA -0.055 nan 4.420 nan 0.000 0.225 122 P C 0.396 177.705 177.300 0.014 0.000 1.156 122 P CA 1.171 64.279 63.100 0.013 0.000 0.787 122 P CB 0.212 31.918 31.700 0.010 0.000 0.802 123 K N -1.087 119.324 120.400 0.019 0.000 2.373 123 K HA 0.221 4.541 4.320 -0.000 0.000 0.202 123 K C -0.125 176.491 176.600 0.027 0.000 1.025 123 K CA -0.295 56.005 56.287 0.021 0.000 1.115 123 K CB 0.421 32.935 32.500 0.022 0.000 0.858 123 K HN 0.016 nan 8.250 nan 0.000 0.525 124 L N 1.130 122.370 121.223 0.027 0.000 2.406 124 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 124 L C -1.671 175.211 176.870 0.021 0.000 0.980 124 L CA -0.626 54.231 54.840 0.029 0.000 0.831 124 L CB 1.686 43.767 42.059 0.036 0.000 1.253 124 L HN -0.142 nan 8.230 nan 0.000 0.406 125 D N 2.924 123.334 120.400 0.017 0.000 2.347 125 D HA 0.351 4.991 4.640 -0.000 0.000 0.235 125 D C 1.169 177.473 176.300 0.008 0.000 1.149 125 D CA 0.407 54.413 54.000 0.010 0.000 0.850 125 D CB 1.890 42.695 40.800 0.008 0.000 1.061 125 D HN 0.749 nan 8.370 nan 0.000 0.487 126 G N 3.257 112.060 108.800 0.004 0.000 2.450 126 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 126 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 126 G C 1.433 176.330 174.900 -0.005 0.000 1.130 126 G CA 0.323 45.422 45.100 -0.000 0.000 0.760 126 G HN 0.496 nan 8.290 nan 0.000 0.557 127 L N 0.975 122.194 121.223 -0.007 0.000 2.046 127 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 127 L C 2.316 179.184 176.870 -0.005 0.000 1.077 127 L CA 1.704 56.538 54.840 -0.009 0.000 0.747 127 L CB -0.359 41.694 42.059 -0.011 0.000 0.896 127 L HN 0.106 nan 8.230 nan 0.000 0.432 128 D N -1.348 119.052 120.400 0.000 0.000 2.183 128 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 128 D C 2.405 178.707 176.300 0.004 0.000 0.969 128 D CA 0.907 54.909 54.000 0.004 0.000 0.842 128 D CB -0.180 40.625 40.800 0.009 0.000 0.957 128 D HN 0.116 nan 8.370 nan 0.000 0.484 129 V N 1.316 121.233 119.914 0.004 0.000 2.261 129 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 129 V C 2.508 178.601 176.094 -0.002 0.000 1.047 129 V CA 1.238 63.539 62.300 0.003 0.000 1.015 129 V CB -0.366 31.460 31.823 0.004 0.000 0.642 129 V HN 0.182 nan 8.190 nan 0.000 0.446 130 I N -0.703 119.864 120.570 -0.004 0.000 2.226 130 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 130 I C 2.750 178.864 176.117 -0.006 0.000 1.100 130 I CA 1.490 62.786 61.300 -0.007 0.000 1.374 130 I CB -0.486 37.509 38.000 -0.009 0.000 1.057 130 I HN 0.200 nan 8.210 nan 0.000 0.413 131 R N 0.370 120.867 120.500 -0.005 0.000 2.096 131 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 131 R C 2.532 178.831 176.300 -0.002 0.000 1.127 131 R CA 1.653 57.751 56.100 -0.004 0.000 0.968 131 R CB -0.254 30.044 30.300 -0.003 0.000 0.861 131 R HN 0.296 nan 8.270 nan 0.000 0.440 132 S N 1.019 116.718 115.700 -0.001 0.000 2.368 132 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 132 S C 1.722 176.319 174.600 -0.004 0.000 1.029 132 S CA 0.728 58.928 58.200 -0.000 0.000 0.988 132 S CB -0.178 63.023 63.200 0.003 0.000 0.838 132 S HN 0.125 nan 8.310 nan 0.000 0.462 133 L N 2.229 123.448 121.223 -0.006 0.000 1.961 133 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 133 L C 2.329 179.193 176.870 -0.009 0.000 1.075 133 L CA 1.769 56.603 54.840 -0.010 0.000 0.749 133 L CB -0.644 41.409 42.059 -0.011 0.000 0.890 133 L HN 0.032 nan 8.230 nan 0.000 0.433 134 R N -0.004 120.491 120.500 -0.008 0.000 2.096 134 R HA -0.154 4.186 4.340 -0.000 0.000 0.229 134 R C 2.131 178.427 176.300 -0.006 0.000 1.134 134 R CA 2.292 58.388 56.100 -0.008 0.000 0.917 134 R CB -1.260 29.036 30.300 -0.007 0.000 0.832 134 R HN 0.658 nan 8.270 nan 0.000 0.430 135 Q N -0.036 119.761 119.800 -0.005 0.000 2.042 135 Q HA 0.086 4.426 4.340 -0.000 0.000 0.194 135 Q C 1.900 177.898 176.000 -0.003 0.000 0.978 135 Q CA 0.980 56.781 55.803 -0.004 0.000 0.828 135 Q CB -0.388 28.348 28.738 -0.003 0.000 0.901 135 Q HN 0.404 nan 8.270 nan 0.000 0.461 136 N N 0.587 119.285 118.700 -0.002 0.000 2.247 136 N HA -0.128 4.612 4.740 -0.000 0.000 0.189 136 N C -0.331 175.178 175.510 -0.001 0.000 1.009 136 N CA 0.946 53.995 53.050 -0.001 0.000 0.872 136 N CB 0.092 38.580 38.487 0.001 0.000 0.980 136 N HN 0.048 nan 8.380 nan 0.000 0.436 137 K N 0.080 120.479 120.400 -0.003 0.000 2.427 137 K HA 0.323 4.643 4.320 -0.000 0.000 0.252 137 K C -1.119 175.477 176.600 -0.006 0.000 0.931 137 K CA -0.506 55.779 56.287 -0.004 0.000 0.793 137 K CB 2.969 35.465 32.500 -0.005 0.000 1.211 137 K HN -0.270 nan 8.250 nan 0.000 0.426 138 V N 3.188 123.098 119.914 -0.006 0.000 2.157 138 V HA 0.183 4.303 4.120 -0.000 0.000 0.241 138 V C 0.308 176.396 176.094 -0.010 0.000 1.349 138 V CA -0.220 62.076 62.300 -0.007 0.000 1.319 138 V CB -0.751 31.069 31.823 -0.006 0.000 1.421 138 V HN 0.818 nan 8.190 nan 0.000 0.501 139 A N 3.364 126.177 122.820 -0.012 0.000 2.298 139 A HA 0.595 4.915 4.320 -0.000 0.000 0.302 139 A C 0.249 177.823 177.584 -0.017 0.000 1.177 139 A CA -0.723 51.305 52.037 -0.015 0.000 0.912 139 A CB 0.364 19.353 19.000 -0.018 0.000 1.331 139 A HN 0.583 nan 8.150 nan 0.000 0.504 140 N N -0.215 118.473 118.700 -0.020 0.000 2.525 140 N HA 0.292 5.031 4.740 -0.000 0.000 0.271 140 N C -0.931 174.565 175.510 -0.024 0.000 1.194 140 N CA 0.146 53.183 53.050 -0.023 0.000 0.964 140 N CB 0.502 38.971 38.487 -0.029 0.000 1.126 140 N HN 0.393 nan 8.380 nan 0.000 0.452 141 Q N 2.943 122.729 119.800 -0.023 0.000 2.413 141 Q HA 0.379 4.718 4.340 -0.000 0.000 0.258 141 Q C -2.202 173.782 176.000 -0.026 0.000 1.037 141 Q CA -1.609 54.181 55.803 -0.022 0.000 0.764 141 Q CB 1.252 29.980 28.738 -0.017 0.000 1.217 141 Q HN 0.598 nan 8.270 nan 0.000 0.490 142 P HA 0.244 nan 4.420 nan 0.000 0.276 142 P C -0.430 176.852 177.300 -0.029 0.000 1.261 142 P CA -0.609 62.471 63.100 -0.034 0.000 0.800 142 P CB 1.138 32.815 31.700 -0.038 0.000 1.066 143 K N 0.941 121.321 120.400 -0.033 0.000 2.270 143 K HA 0.396 4.715 4.320 -0.000 0.000 0.276 143 K C 0.156 176.731 176.600 -0.041 0.000 1.023 143 K CA -0.240 56.027 56.287 -0.033 0.000 0.955 143 K CB 0.223 32.701 32.500 -0.037 0.000 0.975 143 K HN 0.442 nan 8.250 nan 0.000 0.471 144 I N 2.794 123.344 120.570 -0.033 0.000 2.389 144 I HA 0.147 4.316 4.170 -0.000 0.000 0.288 144 I C -0.694 175.400 176.117 -0.037 0.000 0.999 144 I CA -1.112 60.168 61.300 -0.033 0.000 1.129 144 I CB 1.393 39.381 38.000 -0.020 0.000 1.288 144 I HN 0.227 nan 8.210 nan 0.000 0.444 145 L N 8.636 129.824 121.223 -0.058 0.000 2.276 145 L HA 0.495 4.834 4.340 -0.000 0.000 0.286 145 L C -0.593 176.242 176.870 -0.058 0.000 1.024 145 L CA -0.323 54.474 54.840 -0.072 0.000 0.826 145 L CB 1.347 43.329 42.059 -0.128 0.000 1.211 145 L HN 0.286 nan 8.230 nan 0.000 0.422 146 V N 6.039 125.943 119.914 -0.016 0.000 2.465 146 V HA 0.326 4.446 4.120 -0.000 0.000 0.279 146 V C -0.136 175.948 176.094 -0.016 0.000 1.045 146 V CA -0.536 61.761 62.300 -0.006 0.000 0.938 146 V CB 1.834 33.664 31.823 0.011 0.000 0.986 146 V HN 0.487 nan 8.190 nan 0.000 0.467 147 V N 5.141 125.038 119.914 -0.028 0.000 2.348 147 V HA 0.234 4.354 4.120 -0.000 0.000 0.270 147 V C 0.613 176.727 176.094 0.033 0.000 1.037 147 V CA -0.058 62.225 62.300 -0.028 0.000 0.872 147 V CB 1.353 33.176 31.823 -0.001 0.000 1.002 147 V HN 0.931 nan 8.190 nan 0.000 0.464 148 S N 4.168 119.907 115.700 0.064 0.000 2.568 148 S HA 0.507 4.977 4.470 -0.000 0.000 0.282 148 S C 0.666 175.304 174.600 0.063 0.000 1.338 148 S CA 0.369 58.603 58.200 0.057 0.000 1.045 148 S CB 0.802 64.059 63.200 0.095 0.000 0.873 148 S HN 0.965 nan 8.310 nan 0.000 0.516 149 G N 2.367 111.186 108.800 0.032 0.000 3.008 149 G HA2 0.455 4.414 3.960 -0.000 0.000 0.181 149 G HA3 0.455 4.414 3.960 -0.000 0.000 0.181 149 G C 0.489 175.404 174.900 0.024 0.000 1.309 149 G CA -0.634 44.487 45.100 0.034 0.000 1.009 149 G HN 0.662 nan 8.290 nan 0.000 0.584 150 L N -0.210 121.024 121.223 0.017 0.000 2.341 150 L HA 0.164 4.504 4.340 -0.000 0.000 0.214 150 L C 0.764 177.634 176.870 0.001 0.000 1.115 150 L CA 0.336 55.183 54.840 0.012 0.000 0.820 150 L CB 0.091 42.157 42.059 0.011 0.000 0.944 150 L HN 0.271 nan 8.230 nan 0.000 0.452 151 D N 1.069 121.465 120.400 -0.007 0.000 2.374 151 D HA 0.005 4.645 4.640 -0.000 0.000 0.240 151 D C 0.676 176.956 176.300 -0.034 0.000 1.229 151 D CA 0.042 54.032 54.000 -0.017 0.000 0.895 151 D CB 0.942 41.731 40.800 -0.017 0.000 1.046 151 D HN 0.051 nan 8.370 nan 0.000 0.498 152 K N 2.602 122.982 120.400 -0.035 0.000 2.243 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.201 152 K C 1.672 178.229 176.600 -0.070 0.000 1.051 152 K CA 0.313 56.566 56.287 -0.056 0.000 0.970 152 K CB -0.255 32.223 32.500 -0.036 0.000 0.755 152 K HN 0.353 nan 8.250 nan 0.000 0.465 153 A N 2.138 124.929 122.820 -0.049 0.000 1.877 153 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 153 A C 1.452 179.002 177.584 -0.057 0.000 1.186 153 A CA 1.233 53.241 52.037 -0.047 0.000 0.620 153 A CB -0.268 18.713 19.000 -0.031 0.000 0.822 153 A HN 0.203 nan 8.150 nan 0.000 0.443 154 K N -0.431 119.938 120.400 -0.052 0.000 3.165 154 K HA 0.350 4.669 4.320 -0.000 0.000 0.259 154 K C 0.288 176.842 176.600 -0.077 0.000 1.282 154 K CA -0.110 56.145 56.287 -0.054 0.000 1.259 154 K CB 0.138 32.617 32.500 -0.035 0.000 1.546 154 K HN 0.435 nan 8.250 nan 0.000 0.384 155 L N -1.303 119.848 121.223 -0.120 0.000 2.753 155 L HA 0.066 4.406 4.340 -0.000 0.000 0.238 155 L C 1.270 177.990 176.870 -0.250 0.000 1.028 155 L CA 0.522 55.246 54.840 -0.194 0.000 0.966 155 L CB 0.350 42.258 42.059 -0.252 0.000 1.681 155 L HN 0.038 nan 8.230 nan 0.000 0.511 156 Q N 0.187 119.860 119.800 -0.212 0.000 2.230 156 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 156 Q C 1.880 177.820 176.000 -0.101 0.000 0.963 156 Q CA 1.476 57.178 55.803 -0.169 0.000 0.866 156 Q CB -0.095 28.571 28.738 -0.120 0.000 0.931 156 Q HN 0.626 nan 8.270 nan 0.000 0.452 157 Q N 0.926 120.675 119.800 -0.084 0.000 2.050 157 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 157 Q C 1.960 177.928 176.000 -0.053 0.000 0.980 157 Q CA 1.979 57.748 55.803 -0.056 0.000 0.840 157 Q CB -0.346 28.364 28.738 -0.047 0.000 0.898 157 Q HN 0.361 nan 8.270 nan 0.000 0.424 158 A N -0.673 122.106 122.820 -0.068 0.000 1.902 158 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 158 A C 2.266 179.825 177.584 -0.042 0.000 1.181 158 A CA 1.648 53.653 52.037 -0.053 0.000 0.623 158 A CB -0.837 18.128 19.000 -0.060 0.000 0.818 158 A HN 0.293 nan 8.150 nan 0.000 0.443 159 V N -0.077 119.801 119.914 -0.060 0.000 2.343 159 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 159 V C 2.736 178.824 176.094 -0.010 0.000 1.051 159 V CA 2.452 64.739 62.300 -0.022 0.000 1.036 159 V CB -1.254 30.553 31.823 -0.025 0.000 0.654 159 V HN 0.641 nan 8.190 nan 0.000 0.451 160 T N -0.706 113.835 114.554 -0.022 0.000 2.821 160 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 160 T C 1.837 176.530 174.700 -0.011 0.000 1.046 160 T CA 1.463 63.554 62.100 -0.013 0.000 1.139 160 T CB -0.195 68.662 68.868 -0.018 0.000 0.871 160 T HN 0.392 nan 8.240 nan 0.000 0.454 161 E N 0.473 120.664 120.200 -0.015 0.000 2.418 161 E HA 0.128 4.478 4.350 -0.000 0.000 0.197 161 E C 1.439 178.034 176.600 -0.009 0.000 1.026 161 E CA 0.745 57.137 56.400 -0.012 0.000 0.862 161 E CB -0.242 29.448 29.700 -0.015 0.000 0.799 161 E HN 0.571 nan 8.360 nan 0.000 0.518 162 G N -1.512 107.284 108.800 -0.007 0.000 2.321 162 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.174 162 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.174 162 G C 0.154 175.053 174.900 -0.001 0.000 1.008 162 G CA -0.242 44.856 45.100 -0.004 0.000 0.739 162 G HN 0.429 nan 8.290 nan 0.000 0.502 163 A N 0.601 123.421 122.820 0.001 0.000 2.488 163 A HA 0.516 4.835 4.320 -0.000 0.000 0.249 163 A C 1.100 178.698 177.584 0.023 0.000 1.083 163 A CA 0.813 52.855 52.037 0.009 0.000 0.768 163 A CB 0.252 19.260 19.000 0.013 0.000 1.017 163 A HN 0.228 nan 8.150 nan 0.000 0.496 164 D N 0.363 120.771 120.400 0.013 0.000 2.249 164 D HA 0.015 4.654 4.640 -0.000 0.000 0.205 164 D C -0.087 176.225 176.300 0.019 0.000 0.962 164 D CA 1.179 55.186 54.000 0.011 0.000 0.860 164 D CB 0.418 41.213 40.800 -0.008 0.000 0.955 164 D HN 0.681 nan 8.370 nan 0.000 0.505 165 D N -1.662 118.756 120.400 0.030 0.000 2.725 165 D HA 0.184 4.824 4.640 -0.000 0.000 0.292 165 D C -1.665 174.692 176.300 0.095 0.000 1.288 165 D CA -0.671 53.345 54.000 0.027 0.000 0.784 165 D CB 1.093 41.853 40.800 -0.067 0.000 1.308 165 D HN -0.044 nan 8.370 nan 0.000 0.429 166 Y N -0.855 119.396 120.300 -0.080 0.000 2.571 166 Y HA 0.708 5.258 4.550 -0.000 0.000 0.341 166 Y C -1.701 174.118 175.900 -0.134 0.000 1.076 166 Y CA -1.171 56.868 58.100 -0.102 0.000 1.029 166 Y CB 0.976 39.395 38.460 -0.068 0.000 1.308 166 Y HN 0.246 nan 8.280 nan 0.000 0.461 167 L N 3.032 124.198 121.223 -0.094 0.000 2.309 167 L HA 0.485 4.825 4.340 -0.000 0.000 0.282 167 L C -0.090 176.799 176.870 0.033 0.000 1.036 167 L CA -0.615 54.086 54.840 -0.232 0.000 0.806 167 L CB 1.802 43.425 42.059 -0.726 0.000 1.220 167 L HN 0.782 nan 8.230 nan 0.000 0.429 168 E N 1.949 122.203 120.200 0.090 0.000 2.280 168 E HA 0.246 4.596 4.350 -0.000 0.000 0.264 168 E C -0.897 175.849 176.600 0.244 0.000 1.064 168 E CA -0.754 55.762 56.400 0.193 0.000 0.900 168 E CB 1.243 31.042 29.700 0.165 0.000 1.123 168 E HN 0.247 nan 8.360 nan 0.000 0.418 169 K N 3.013 123.530 120.400 0.195 0.000 2.234 169 K HA 0.334 4.654 4.320 -0.000 0.000 0.277 169 K C -2.251 174.412 176.600 0.106 0.000 1.038 169 K CA -1.668 54.724 56.287 0.173 0.000 0.888 169 K CB 0.903 33.478 32.500 0.126 0.000 1.091 169 K HN 0.315 nan 8.250 nan 0.000 0.467 170 P HA 0.329 nan 4.420 nan 0.000 0.278 170 P C -1.123 176.249 177.300 0.121 0.000 1.266 170 P CA -0.524 62.605 63.100 0.048 0.000 0.807 170 P CB 0.444 32.113 31.700 -0.052 0.000 1.094 171 F N -1.187 118.769 119.950 0.009 0.000 2.551 171 F HA 0.546 5.072 4.527 -0.000 0.000 0.316 171 F C -0.237 175.564 175.800 0.001 0.000 1.089 171 F CA -1.351 56.650 58.000 0.002 0.000 0.915 171 F CB 0.930 39.929 39.000 -0.002 0.000 1.186 171 F HN 0.177 nan 8.300 nan 0.000 0.456 172 D N 0.932 121.390 120.400 0.097 0.000 2.451 172 D HA 0.202 4.842 4.640 -0.000 0.000 0.259 172 D C 0.192 176.567 176.300 0.126 0.000 1.201 172 D CA -0.466 53.548 54.000 0.023 0.000 1.028 172 D CB 0.396 41.206 40.800 0.017 0.000 1.095 172 D HN 0.479 nan 8.370 nan 0.000 0.539 173 N N -0.222 118.519 118.700 0.069 0.000 2.216 173 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 173 N C 0.933 176.510 175.510 0.113 0.000 1.017 173 N CA 0.749 53.861 53.050 0.103 0.000 0.861 173 N CB -0.263 38.259 38.487 0.059 0.000 0.986 173 N HN 0.447 nan 8.380 nan 0.000 0.428 174 D N 1.176 121.626 120.400 0.084 0.000 2.104 174 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 174 D C 1.823 178.170 176.300 0.077 0.000 0.994 174 D CA 1.172 55.215 54.000 0.072 0.000 0.830 174 D CB -0.265 40.564 40.800 0.047 0.000 0.959 174 D HN 0.203 nan 8.370 nan 0.000 0.452 175 A N 1.085 123.960 122.820 0.091 0.000 1.883 175 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 175 A C 2.203 179.821 177.584 0.056 0.000 1.186 175 A CA 1.356 53.440 52.037 0.077 0.000 0.624 175 A CB -0.856 18.215 19.000 0.119 0.000 0.822 175 A HN 0.251 nan 8.150 nan 0.000 0.444 176 L N -0.143 121.157 121.223 0.128 0.000 1.989 176 L HA -0.157 4.182 4.340 -0.000 0.000 0.211 176 L C 2.337 179.214 176.870 0.012 0.000 1.071 176 L CA 1.978 56.846 54.840 0.046 0.000 0.749 176 L CB -0.586 41.585 42.059 0.186 0.000 0.890 176 L HN 0.427 nan 8.230 nan 0.000 0.431 177 L N -0.867 120.408 121.223 0.087 0.000 2.093 177 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 177 L C 2.293 179.302 176.870 0.233 0.000 1.085 177 L CA 1.107 56.050 54.840 0.172 0.000 0.755 177 L CB -0.918 41.284 42.059 0.240 0.000 0.904 177 L HN 0.283 nan 8.230 nan 0.000 0.435 178 D N 0.302 120.776 120.400 0.123 0.000 2.097 178 D HA -0.153 4.486 4.640 -0.000 0.000 0.195 178 D C 2.362 178.702 176.300 0.067 0.000 0.989 178 D CA 1.199 55.252 54.000 0.089 0.000 0.827 178 D CB -0.113 40.707 40.800 0.033 0.000 0.966 178 D HN 0.263 nan 8.370 nan 0.000 0.456 179 R N 0.147 120.647 120.500 -0.001 0.000 2.092 179 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 179 R C 2.355 178.616 176.300 -0.066 0.000 1.119 179 R CA 0.443 56.510 56.100 -0.054 0.000 0.970 179 R CB -0.039 30.188 30.300 -0.122 0.000 0.864 179 R HN 0.214 nan 8.270 nan 0.000 0.440 180 I N 0.343 120.854 120.570 -0.098 0.000 2.252 180 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 180 I C 2.275 178.313 176.117 -0.131 0.000 1.102 180 I CA 1.614 62.769 61.300 -0.241 0.000 1.385 180 I CB -1.021 36.682 38.000 -0.494 0.000 1.064 180 I HN 0.281 nan 8.210 nan 0.000 0.414 181 H N 0.580 119.677 119.070 0.045 0.000 2.357 181 H HA -0.129 4.426 4.556 -0.000 0.000 0.301 181 H C 1.672 177.056 175.328 0.094 0.000 1.082 181 H CA 1.426 57.577 56.048 0.171 0.000 1.342 181 H CB 0.086 29.955 29.762 0.178 0.000 1.389 181 H HN 0.317 nan 8.280 nan 0.000 0.511 182 D N 0.589 121.082 120.400 0.155 0.000 2.219 182 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 182 D C 2.216 178.542 176.300 0.044 0.000 0.970 182 D CA 0.231 54.279 54.000 0.080 0.000 0.851 182 D CB -0.087 40.736 40.800 0.038 0.000 0.943 182 D HN 0.149 nan 8.370 nan 0.000 0.488 183 L N 0.298 121.531 121.223 0.016 0.000 2.131 183 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 183 L C 1.197 178.077 176.870 0.017 0.000 1.092 183 L CA 0.962 55.797 54.840 -0.007 0.000 0.759 183 L CB -0.521 41.505 42.059 -0.055 0.000 0.903 183 L HN -0.077 nan 8.230 nan 0.000 0.435 184 V N 0.000 119.946 119.914 0.054 0.000 2.409 184 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 184 V CA 0.000 62.344 62.300 0.073 0.000 1.235 184 V CB 0.000 31.896 31.823 0.122 0.000 1.184 184 V HN 0.000 nan 8.190 nan 0.000 0.556