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_E DATA FIRST_RESID 63 DATA SEQUENCE SLKQSKRILV VDDDQAMAAA IERVLKRDHW QVEIAHNGFD AGIKLSTFEP DATA SEQUENCE AIMTLDLSMP KLDGLDVIRS LRQNKVANQP KILVVSGLDK AKLQQAVTEG DATA SEQUENCE ADDYLEKPFD NDALLDRIHD LVN 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 63 S HA 0.000 nan 4.470 nan 0.000 0.327 63 S C 0.000 174.595 174.600 -0.009 0.000 1.055 63 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 63 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 64 L N 4.633 125.850 121.223 -0.010 0.000 2.312 64 L HA 0.669 5.011 4.340 0.003 0.000 0.281 64 L C -0.389 176.474 176.870 -0.012 0.000 1.070 64 L CA -0.095 54.739 54.840 -0.012 0.000 0.805 64 L CB 0.778 42.830 42.059 -0.012 0.000 1.174 64 L HN 0.635 nan 8.230 nan 0.000 0.434 65 K N 3.095 123.486 120.400 -0.014 0.000 2.443 65 K HA 0.454 4.776 4.320 0.003 0.000 0.251 65 K C -1.225 175.366 176.600 -0.015 0.000 0.972 65 K CA -0.810 55.469 56.287 -0.014 0.000 0.833 65 K CB 2.209 34.702 32.500 -0.011 0.000 1.317 65 K HN 0.555 nan 8.250 nan 0.000 0.441 66 Q N 0.228 120.020 119.800 -0.014 0.000 2.249 66 Q HA 0.297 4.639 4.340 0.003 0.000 0.226 66 Q C -0.520 175.476 176.000 -0.006 0.000 0.983 66 Q CA -0.527 55.271 55.803 -0.009 0.000 0.930 66 Q CB 1.291 30.029 28.738 -0.000 0.000 1.193 66 Q HN 0.495 nan 8.270 nan 0.000 0.508 67 S N 1.379 117.077 115.700 -0.004 0.000 2.558 67 S HA -0.015 4.457 4.470 0.003 0.000 0.293 67 S C -0.368 174.274 174.600 0.070 0.000 1.292 67 S CA 0.017 58.214 58.200 -0.004 0.000 1.063 67 S CB 0.184 63.378 63.200 -0.011 0.000 0.831 67 S HN 0.265 nan 8.310 nan 0.000 0.499 68 K N 2.399 122.892 120.400 0.154 0.000 2.355 68 K HA 0.175 4.497 4.320 0.003 0.000 0.270 68 K C 0.268 177.022 176.600 0.257 0.000 1.003 68 K CA 0.298 56.723 56.287 0.230 0.000 0.957 68 K CB 0.368 33.096 32.500 0.379 0.000 0.939 68 K HN 0.434 nan 8.250 nan 0.000 0.482 69 R N 2.243 122.757 120.500 0.023 0.000 2.407 69 R HA 0.432 4.774 4.340 0.003 0.000 0.303 69 R C -0.446 175.839 176.300 -0.024 0.000 0.981 69 R CA -0.669 55.367 56.100 -0.107 0.000 0.905 69 R CB 0.913 30.767 30.300 -0.743 0.000 1.099 69 R HN 0.408 nan 8.270 nan 0.000 0.459 70 I N 4.354 125.041 120.570 0.194 0.000 2.418 70 I HA 0.221 4.393 4.170 0.003 0.000 0.287 70 I C -0.748 175.529 176.117 0.266 0.000 1.008 70 I CA -0.965 60.404 61.300 0.116 0.000 1.104 70 I CB 1.600 39.590 38.000 -0.016 0.000 1.264 70 I HN 0.414 nan 8.210 nan 0.000 0.438 71 L N 8.173 129.501 121.223 0.174 0.000 2.257 71 L HA 0.466 4.808 4.340 0.003 0.000 0.290 71 L C -0.568 176.315 176.870 0.022 0.000 1.044 71 L CA -0.228 54.689 54.840 0.128 0.000 0.810 71 L CB 1.388 43.533 42.059 0.143 0.000 1.193 71 L HN 0.310 nan 8.230 nan 0.000 0.425 72 V N 6.416 126.324 119.914 -0.010 0.000 2.364 72 V HA 0.374 4.496 4.120 0.003 0.000 0.272 72 V C -0.205 175.870 176.094 -0.031 0.000 1.036 72 V CA -0.545 61.743 62.300 -0.020 0.000 0.880 72 V CB 1.480 33.296 31.823 -0.013 0.000 0.991 72 V HN 0.521 nan 8.190 nan 0.000 0.460 73 V N 4.711 124.617 119.914 -0.014 0.000 2.334 73 V HA 0.609 4.731 4.120 0.003 0.000 0.281 73 V C -0.579 175.534 176.094 0.031 0.000 1.016 73 V CA -0.230 62.068 62.300 -0.004 0.000 0.832 73 V CB 1.462 33.283 31.823 -0.003 0.000 0.999 73 V HN 0.932 nan 8.190 nan 0.000 0.439 74 D N 2.725 123.166 120.400 0.068 0.000 2.878 74 D HA 0.159 4.801 4.640 0.003 0.000 0.211 74 D C 0.338 176.763 176.300 0.209 0.000 1.271 74 D CA -0.361 53.706 54.000 0.112 0.000 0.845 74 D CB 2.257 43.121 40.800 0.107 0.000 1.679 74 D HN 0.576 nan 8.370 nan 0.000 0.536 75 D N 1.276 121.762 120.400 0.143 0.000 2.269 75 D HA -0.128 4.514 4.640 0.003 0.000 0.208 75 D C 0.264 176.571 176.300 0.011 0.000 0.963 75 D CA 0.183 54.248 54.000 0.108 0.000 0.864 75 D CB 0.131 40.960 40.800 0.050 0.000 0.936 75 D HN 0.247 nan 8.370 nan 0.000 0.505 76 D N 1.116 121.544 120.400 0.046 0.000 2.359 76 D HA 0.003 4.645 4.640 0.003 0.000 0.250 76 D C 1.050 177.370 176.300 0.033 0.000 1.264 76 D CA 0.016 54.025 54.000 0.014 0.000 0.911 76 D CB 0.941 41.762 40.800 0.034 0.000 1.056 76 D HN 0.168 nan 8.370 nan 0.000 0.499 77 Q N 2.463 122.233 119.800 -0.050 0.000 2.119 77 Q HA -0.137 4.205 4.340 0.003 0.000 0.201 77 Q C 1.872 177.900 176.000 0.046 0.000 0.972 77 Q CA 1.372 57.177 55.803 0.003 0.000 0.847 77 Q CB 0.058 28.716 28.738 -0.133 0.000 0.903 77 Q HN 0.589 nan 8.270 nan 0.000 0.433 78 A N 0.986 123.814 122.820 0.013 0.000 1.873 78 A HA -0.210 4.112 4.320 0.003 0.000 0.215 78 A C 2.075 179.675 177.584 0.026 0.000 1.186 78 A CA 1.573 53.619 52.037 0.015 0.000 0.616 78 A CB -0.455 18.545 19.000 -0.000 0.000 0.823 78 A HN 0.328 nan 8.150 nan 0.000 0.442 79 M N 0.320 119.940 119.600 0.033 0.000 2.117 79 M HA -0.007 4.475 4.480 0.003 0.000 0.262 79 M C 2.123 178.463 176.300 0.066 0.000 1.065 79 M CA 1.801 57.128 55.300 0.044 0.000 1.114 79 M CB -0.656 31.978 32.600 0.055 0.000 1.361 79 M HN 0.358 nan 8.290 nan 0.000 0.408 80 A N -0.416 122.455 122.820 0.085 0.000 1.930 80 A HA 0.104 4.426 4.320 0.003 0.000 0.217 80 A C 2.341 179.965 177.584 0.067 0.000 1.175 80 A CA 1.852 53.942 52.037 0.088 0.000 0.627 80 A CB -1.330 17.745 19.000 0.126 0.000 0.815 80 A HN 0.636 nan 8.150 nan 0.000 0.443 81 A N -0.118 122.741 122.820 0.066 0.000 1.898 81 A HA 0.216 4.538 4.320 0.003 0.000 0.216 81 A C 2.492 180.098 177.584 0.037 0.000 1.181 81 A CA 1.889 53.954 52.037 0.046 0.000 0.620 81 A CB -0.958 18.067 19.000 0.042 0.000 0.819 81 A HN 0.974 nan 8.150 nan 0.000 0.442 82 A N 0.115 122.956 122.820 0.035 0.000 1.877 82 A HA -0.101 4.221 4.320 0.003 0.000 0.216 82 A C 2.122 179.731 177.584 0.042 0.000 1.186 82 A CA 1.552 53.606 52.037 0.027 0.000 0.620 82 A CB -0.662 18.345 19.000 0.011 0.000 0.822 82 A HN 0.480 nan 8.150 nan 0.000 0.443 83 I N -0.478 120.128 120.570 0.060 0.000 2.163 83 I HA -0.306 3.866 4.170 0.003 0.000 0.243 83 I C 2.612 178.767 176.117 0.064 0.000 1.085 83 I CA 1.947 63.295 61.300 0.080 0.000 1.347 83 I CB -0.346 37.712 38.000 0.097 0.000 1.044 83 I HN 0.579 nan 8.210 nan 0.000 0.408 84 E N 1.206 121.436 120.200 0.051 0.000 2.085 84 E HA -0.303 4.049 4.350 0.003 0.000 0.194 84 E C 2.395 179.028 176.600 0.054 0.000 0.994 84 E CA 1.370 57.799 56.400 0.048 0.000 0.801 84 E CB -0.068 29.651 29.700 0.030 0.000 0.743 84 E HN 0.316 nan 8.360 nan 0.000 0.453 85 R N 0.020 120.546 120.500 0.044 0.000 2.081 85 R HA -0.121 4.221 4.340 0.003 0.000 0.235 85 R C 2.344 178.670 176.300 0.043 0.000 1.131 85 R CA 1.375 57.496 56.100 0.036 0.000 0.960 85 R CB -0.069 30.246 30.300 0.025 0.000 0.856 85 R HN 0.123 nan 8.270 nan 0.000 0.436 86 V N 1.275 121.223 119.914 0.057 0.000 2.295 86 V HA -0.256 3.866 4.120 0.003 0.000 0.246 86 V C 2.289 178.453 176.094 0.116 0.000 1.049 86 V CA 1.700 64.044 62.300 0.074 0.000 1.024 86 V CB -0.381 31.492 31.823 0.083 0.000 0.648 86 V HN 0.324 nan 8.190 nan 0.000 0.447 87 L N -0.733 120.575 121.223 0.142 0.000 2.072 87 L HA -0.094 4.248 4.340 0.003 0.000 0.205 87 L C 2.642 179.676 176.870 0.273 0.000 1.079 87 L CA 1.279 56.281 54.840 0.270 0.000 0.752 87 L CB -0.669 41.496 42.059 0.177 0.000 0.906 87 L HN 0.202 nan 8.230 nan 0.000 0.436 88 K N 0.380 120.861 120.400 0.134 0.000 2.097 88 K HA -0.109 4.213 4.320 0.003 0.000 0.205 88 K C 2.198 178.758 176.600 -0.066 0.000 1.050 88 K CA 1.087 57.410 56.287 0.060 0.000 0.938 88 K CB -0.208 32.319 32.500 0.046 0.000 0.718 88 K HN 0.319 nan 8.250 nan 0.000 0.442 89 R N 0.784 121.246 120.500 -0.063 0.000 2.120 89 R HA -0.129 4.213 4.340 0.003 0.000 0.234 89 R C 1.158 177.266 176.300 -0.320 0.000 1.123 89 R CA 1.236 57.240 56.100 -0.161 0.000 0.975 89 R CB -0.128 30.136 30.300 -0.059 0.000 0.866 89 R HN 0.114 nan 8.270 nan 0.000 0.446 90 D N -0.575 119.736 120.400 -0.148 0.000 2.370 90 D HA -0.025 4.617 4.640 0.003 0.000 0.230 90 D C -0.529 175.530 176.300 -0.402 0.000 1.143 90 D CA 0.043 53.952 54.000 -0.151 0.000 0.834 90 D CB -0.110 40.822 40.800 0.221 0.000 0.944 90 D HN 0.212 nan 8.370 nan 0.000 0.504 91 H N -1.912 117.036 119.070 -0.204 0.000 2.839 91 H HA -0.206 4.351 4.556 0.003 0.000 0.298 91 H C -0.714 174.371 175.328 -0.406 0.000 1.224 91 H CA 0.758 56.645 56.048 -0.269 0.000 1.144 91 H CB -2.221 27.373 29.762 -0.280 0.000 1.372 91 H HN 0.383 nan 8.280 nan 0.000 0.408 92 W N 1.077 122.418 121.300 0.067 0.000 2.448 92 W HA 0.426 5.088 4.660 0.003 0.000 0.339 92 W C 0.729 177.294 176.519 0.077 0.000 1.124 92 W CA -0.744 56.631 57.345 0.050 0.000 1.262 92 W CB 0.827 30.293 29.460 0.010 0.000 1.251 92 W HN 0.024 nan 8.180 nan 0.000 0.597 93 Q N 1.490 121.505 119.800 0.358 0.000 2.274 93 Q HA 0.425 4.768 4.340 0.003 0.000 0.256 93 Q C -0.724 175.526 176.000 0.415 0.000 0.927 93 Q CA -0.489 55.515 55.803 0.335 0.000 0.939 93 Q CB 1.674 30.617 28.738 0.342 0.000 1.201 93 Q HN 0.256 nan 8.270 nan 0.000 0.426 94 V N 2.591 122.664 119.914 0.264 0.000 2.628 94 V HA 0.423 4.545 4.120 0.003 0.000 0.306 94 V C -0.256 175.747 176.094 -0.153 0.000 1.045 94 V CA -0.745 61.635 62.300 0.133 0.000 0.905 94 V CB 2.018 33.888 31.823 0.078 0.000 0.997 94 V HN 0.737 nan 8.190 nan 0.000 0.436 95 E N 3.219 123.228 120.200 -0.318 0.000 2.317 95 E HA 0.639 4.991 4.350 0.003 0.000 0.270 95 E C -1.445 175.013 176.600 -0.236 0.000 0.885 95 E CA -0.766 55.353 56.400 -0.467 0.000 0.760 95 E CB 3.215 32.346 29.700 -0.947 0.000 1.227 95 E HN 0.502 nan 8.360 nan 0.000 0.434 96 I N 1.224 121.657 120.570 -0.229 0.000 2.493 96 I HA 0.571 4.743 4.170 0.003 0.000 0.298 96 I C -0.510 175.424 176.117 -0.305 0.000 0.998 96 I CA -0.697 60.466 61.300 -0.228 0.000 1.137 96 I CB 1.887 39.749 38.000 -0.229 0.000 1.310 96 I HN 0.448 nan 8.210 nan 0.000 0.445 97 A N 4.019 126.668 122.820 -0.285 0.000 2.374 97 A HA 0.545 4.867 4.320 0.003 0.000 0.305 97 A C -0.272 177.175 177.584 -0.230 0.000 1.053 97 A CA -0.544 51.339 52.037 -0.257 0.000 0.726 97 A CB 0.656 19.588 19.000 -0.114 0.000 1.229 97 A HN 0.811 nan 8.150 nan 0.000 0.431 98 H N 1.098 120.177 119.070 0.015 0.000 2.592 98 H HA 0.093 4.651 4.556 0.003 0.000 0.265 98 H C 0.016 175.361 175.328 0.029 0.000 0.955 98 H CA 1.127 57.186 56.048 0.019 0.000 1.175 98 H CB 0.326 30.099 29.762 0.017 0.000 1.433 98 H HN 0.850 nan 8.280 nan 0.000 0.537 99 N N -1.879 116.897 118.700 0.128 0.000 2.647 99 N HA 0.277 5.019 4.740 0.003 0.000 0.266 99 N C 1.217 176.780 175.510 0.088 0.000 1.373 99 N CA -0.296 52.819 53.050 0.109 0.000 0.807 99 N CB 0.622 39.183 38.487 0.124 0.000 1.513 99 N HN -0.146 nan 8.380 nan 0.000 0.505 100 G N -0.253 108.603 108.800 0.092 0.000 2.421 100 G HA2 -0.254 3.708 3.960 0.003 0.000 0.216 100 G HA3 -0.254 3.708 3.960 0.003 0.000 0.216 100 G C 0.858 175.811 174.900 0.088 0.000 1.171 100 G CA 0.510 45.656 45.100 0.076 0.000 0.775 100 G HN 0.510 nan 8.290 nan 0.000 0.543 101 F N 1.582 121.539 119.950 0.011 0.000 2.095 101 F HA -0.107 4.421 4.527 0.002 0.000 0.298 101 F C 2.269 178.072 175.800 0.004 0.000 1.104 101 F CA 2.092 60.097 58.000 0.008 0.000 1.232 101 F CB -0.129 38.877 39.000 0.009 0.000 0.987 101 F HN 0.223 nan 8.300 nan 0.000 0.475 102 D N 0.002 120.464 120.400 0.103 0.000 2.144 102 D HA -0.149 4.493 4.640 0.003 0.000 0.199 102 D C 2.207 178.452 176.300 -0.090 0.000 0.984 102 D CA 1.306 55.307 54.000 0.001 0.000 0.834 102 D CB -0.288 40.544 40.800 0.055 0.000 0.955 102 D HN 0.329 nan 8.370 nan 0.000 0.465 103 A N 0.030 122.813 122.820 -0.062 0.000 1.877 103 A HA 0.017 4.339 4.320 0.003 0.000 0.216 103 A C 2.396 179.924 177.584 -0.093 0.000 1.186 103 A CA 1.995 53.995 52.037 -0.061 0.000 0.620 103 A CB -1.323 17.660 19.000 -0.029 0.000 0.822 103 A HN 0.344 nan 8.150 nan 0.000 0.443 104 G N -0.164 108.552 108.800 -0.141 0.000 2.442 104 G HA2 -0.168 3.794 3.960 0.003 0.000 0.219 104 G HA3 -0.168 3.794 3.960 0.003 0.000 0.219 104 G C 1.426 176.189 174.900 -0.229 0.000 1.141 104 G CA 1.123 46.117 45.100 -0.176 0.000 0.763 104 G HN 0.359 nan 8.290 nan 0.000 0.554 105 I N 0.780 121.139 120.570 -0.351 0.000 2.202 105 I HA -0.071 4.101 4.170 0.003 0.000 0.242 105 I C 2.602 178.641 176.117 -0.129 0.000 1.091 105 I CA 1.291 62.410 61.300 -0.302 0.000 1.368 105 I CB -0.784 36.974 38.000 -0.402 0.000 1.058 105 I HN 0.198 nan 8.210 nan 0.000 0.410 106 K N 0.075 120.423 120.400 -0.087 0.000 2.283 106 K HA -0.156 4.166 4.320 0.003 0.000 0.202 106 K C 1.914 178.551 176.600 0.061 0.000 1.048 106 K CA 0.665 56.955 56.287 0.005 0.000 0.948 106 K CB -0.127 32.367 32.500 -0.010 0.000 0.742 106 K HN 0.075 nan 8.250 nan 0.000 0.458 107 L N 0.667 121.891 121.223 0.002 0.000 2.127 107 L HA -0.183 4.159 4.340 0.003 0.000 0.211 107 L C 2.288 179.154 176.870 -0.006 0.000 1.089 107 L CA 1.664 56.504 54.840 -0.000 0.000 0.757 107 L CB -0.671 41.369 42.059 -0.032 0.000 0.899 107 L HN 0.082 nan 8.230 nan 0.000 0.434 108 S N -2.249 113.441 115.700 -0.016 0.000 2.427 108 S HA -0.084 4.388 4.470 0.003 0.000 0.224 108 S C 1.984 176.591 174.600 0.011 0.000 1.047 108 S CA 1.014 59.206 58.200 -0.014 0.000 0.953 108 S CB -0.161 63.020 63.200 -0.031 0.000 0.824 108 S HN 0.635 nan 8.310 nan 0.000 0.502 109 T N -1.317 113.256 114.554 0.031 0.000 2.942 109 T HA 0.061 4.413 4.350 0.003 0.000 0.265 109 T C 1.454 176.242 174.700 0.146 0.000 1.062 109 T CA 0.714 62.852 62.100 0.063 0.000 1.139 109 T CB -0.430 68.465 68.868 0.044 0.000 0.883 109 T HN 0.351 nan 8.240 nan 0.000 0.468 110 F N 1.770 121.702 119.950 -0.029 0.000 2.559 110 F HA 0.397 4.926 4.527 0.003 0.000 0.286 110 F C 0.510 176.300 175.800 -0.016 0.000 1.108 110 F CA -0.684 57.304 58.000 -0.020 0.000 1.436 110 F CB -0.137 38.849 39.000 -0.024 0.000 1.130 110 F HN 0.197 nan 8.300 nan 0.000 0.584 111 E N 1.831 122.005 120.200 -0.043 0.000 2.369 111 E HA -0.186 4.166 4.350 0.003 0.000 0.165 111 E C -2.377 174.057 176.600 -0.276 0.000 1.622 111 E CA -0.060 56.260 56.400 -0.134 0.000 0.660 111 E CB -1.284 28.347 29.700 -0.114 0.000 1.085 111 E HN 0.227 nan 8.360 nan 0.000 0.346 112 P HA 0.060 nan 4.420 nan 0.000 0.277 112 P C 0.281 177.490 177.300 -0.152 0.000 1.240 112 P CA 0.068 63.019 63.100 -0.248 0.000 0.798 112 P CB 1.360 33.039 31.700 -0.036 0.000 0.979 113 A N 2.894 125.629 122.820 -0.141 0.000 2.016 113 A HA 0.120 4.442 4.320 0.003 0.000 0.217 113 A C 1.111 178.636 177.584 -0.099 0.000 1.162 113 A CA 1.000 52.979 52.037 -0.097 0.000 0.662 113 A CB -0.497 18.462 19.000 -0.069 0.000 0.812 113 A HN 0.556 nan 8.150 nan 0.000 0.450 114 I N -0.593 119.909 120.570 -0.112 0.000 2.569 114 I HA 0.348 4.520 4.170 0.003 0.000 0.290 114 I C -0.561 175.508 176.117 -0.079 0.000 1.088 114 I CA -0.273 60.955 61.300 -0.120 0.000 1.047 114 I CB 2.146 40.023 38.000 -0.204 0.000 1.237 114 I HN 0.256 nan 8.210 nan 0.000 0.421 115 M N 6.339 125.901 119.600 -0.064 0.000 2.205 115 M HA 0.457 4.939 4.480 0.003 0.000 0.344 115 M C -0.447 175.817 176.300 -0.060 0.000 1.085 115 M CA -0.260 55.015 55.300 -0.042 0.000 1.001 115 M CB 1.450 34.035 32.600 -0.025 0.000 1.626 115 M HN 0.705 nan 8.290 nan 0.000 0.442 116 T N 3.003 117.521 114.554 -0.060 0.000 2.837 116 T HA 0.615 4.967 4.350 0.003 0.000 0.285 116 T C -0.860 173.816 174.700 -0.039 0.000 0.984 116 T CA -0.823 61.236 62.100 -0.069 0.000 1.049 116 T CB 1.421 70.240 68.868 -0.083 0.000 0.947 116 T HN 0.659 nan 8.240 nan 0.000 0.472 117 L N 2.951 124.153 121.223 -0.036 0.000 2.446 117 L HA 0.443 4.785 4.340 0.003 0.000 0.268 117 L C -0.696 176.171 176.870 -0.005 0.000 0.975 117 L CA -0.443 54.389 54.840 -0.014 0.000 0.848 117 L CB 1.675 43.726 42.059 -0.013 0.000 1.225 117 L HN 0.864 nan 8.230 nan 0.000 0.410 118 D N 4.303 124.712 120.400 0.015 0.000 2.351 118 D HA 0.144 4.786 4.640 0.003 0.000 0.251 118 D C 0.630 176.947 176.300 0.029 0.000 1.137 118 D CA -0.129 53.890 54.000 0.031 0.000 0.879 118 D CB 1.303 42.134 40.800 0.053 0.000 1.181 118 D HN 0.678 nan 8.370 nan 0.000 0.448 119 L N 2.350 123.591 121.223 0.030 0.000 2.592 119 L HA 0.043 4.385 4.340 0.003 0.000 0.227 119 L C 1.106 177.993 176.870 0.028 0.000 1.127 119 L CA 0.154 55.009 54.840 0.024 0.000 0.884 119 L CB 0.252 42.322 42.059 0.020 0.000 1.065 119 L HN 0.205 nan 8.230 nan 0.000 0.457 120 S N 0.252 115.973 115.700 0.035 0.000 2.624 120 S HA 0.370 4.842 4.470 0.003 0.000 0.246 120 S C 0.331 174.950 174.600 0.032 0.000 1.072 120 S CA -0.345 57.875 58.200 0.033 0.000 1.045 120 S CB 0.129 63.352 63.200 0.039 0.000 0.851 120 S HN 0.175 nan 8.310 nan 0.000 0.480 121 M N 3.327 122.946 119.600 0.033 0.000 2.105 121 M HA 0.239 4.721 4.480 0.003 0.000 0.350 121 M C -1.530 174.786 176.300 0.027 0.000 1.308 121 M CA -2.059 53.262 55.300 0.034 0.000 1.108 121 M CB 0.881 33.505 32.600 0.040 0.000 1.622 121 M HN -0.056 nan 8.290 nan 0.000 0.468 122 P HA -0.108 nan 4.420 nan 0.000 0.223 122 P C 0.235 177.547 177.300 0.019 0.000 1.151 122 P CA 1.269 64.380 63.100 0.018 0.000 0.787 122 P CB 0.156 31.865 31.700 0.014 0.000 0.788 123 K N -0.895 119.520 120.400 0.024 0.000 2.399 123 K HA 0.249 4.571 4.320 0.003 0.000 0.204 123 K C -0.133 176.487 176.600 0.033 0.000 1.023 123 K CA -0.294 56.009 56.287 0.027 0.000 1.127 123 K CB 0.418 32.935 32.500 0.028 0.000 0.856 123 K HN 0.025 nan 8.250 nan 0.000 0.514 124 L N 1.366 122.608 121.223 0.032 0.000 2.555 124 L HA 0.255 4.597 4.340 0.003 0.000 0.264 124 L C -1.616 175.269 176.870 0.025 0.000 0.972 124 L CA -0.574 54.285 54.840 0.032 0.000 0.876 124 L CB 1.546 43.629 42.059 0.038 0.000 1.216 124 L HN -0.095 nan 8.230 nan 0.000 0.415 125 D N 2.863 123.275 120.400 0.021 0.000 2.338 125 D HA 0.262 4.904 4.640 0.003 0.000 0.255 125 D C 1.180 177.488 176.300 0.013 0.000 1.237 125 D CA 0.721 54.730 54.000 0.015 0.000 0.883 125 D CB 1.837 42.645 40.800 0.013 0.000 1.087 125 D HN 0.757 nan 8.370 nan 0.000 0.485 126 G N 3.532 112.339 108.800 0.011 0.000 2.422 126 G HA2 -0.206 3.756 3.960 0.003 0.000 0.218 126 G HA3 -0.206 3.756 3.960 0.003 0.000 0.218 126 G C 1.442 176.344 174.900 0.002 0.000 1.140 126 G CA 0.183 45.287 45.100 0.007 0.000 0.775 126 G HN 0.470 nan 8.290 nan 0.000 0.545 127 L N 1.277 122.501 121.223 0.001 0.000 2.046 127 L HA -0.019 4.323 4.340 0.003 0.000 0.208 127 L C 2.319 179.189 176.870 -0.000 0.000 1.077 127 L CA 1.507 56.346 54.840 -0.002 0.000 0.747 127 L CB -0.635 41.423 42.059 -0.003 0.000 0.896 127 L HN 0.125 nan 8.230 nan 0.000 0.432 128 D N -1.075 119.327 120.400 0.003 0.000 2.144 128 D HA -0.121 4.521 4.640 0.003 0.000 0.200 128 D C 2.405 178.707 176.300 0.004 0.000 0.978 128 D CA 0.953 54.956 54.000 0.005 0.000 0.833 128 D CB -0.120 40.686 40.800 0.009 0.000 0.961 128 D HN 0.132 nan 8.370 nan 0.000 0.470 129 V N 1.255 121.172 119.914 0.004 0.000 2.295 129 V HA -0.226 3.896 4.120 0.003 0.000 0.246 129 V C 2.519 178.610 176.094 -0.004 0.000 1.049 129 V CA 1.216 63.516 62.300 0.001 0.000 1.024 129 V CB -0.370 31.454 31.823 0.002 0.000 0.648 129 V HN 0.165 nan 8.190 nan 0.000 0.447 130 I N -0.588 119.979 120.570 -0.005 0.000 2.179 130 I HA -0.243 3.929 4.170 0.003 0.000 0.242 130 I C 2.734 178.847 176.117 -0.008 0.000 1.088 130 I CA 1.673 62.968 61.300 -0.008 0.000 1.357 130 I CB -0.470 37.525 38.000 -0.009 0.000 1.051 130 I HN 0.169 nan 8.210 nan 0.000 0.409 131 R N 0.530 121.027 120.500 -0.006 0.000 2.091 131 R HA -0.156 4.186 4.340 0.003 0.000 0.238 131 R C 2.457 178.754 176.300 -0.004 0.000 1.136 131 R CA 1.891 57.988 56.100 -0.005 0.000 0.959 131 R CB -0.093 30.206 30.300 -0.003 0.000 0.856 131 R HN 0.236 nan 8.270 nan 0.000 0.437 132 S N 0.529 116.227 115.700 -0.003 0.000 2.387 132 S HA -0.090 4.382 4.470 0.003 0.000 0.226 132 S C 1.580 176.176 174.600 -0.007 0.000 1.026 132 S CA 0.629 58.828 58.200 -0.002 0.000 0.972 132 S CB -0.121 63.080 63.200 0.001 0.000 0.814 132 S HN 0.194 nan 8.310 nan 0.000 0.477 133 L N 2.027 123.244 121.223 -0.009 0.000 2.044 133 L HA 0.116 4.458 4.340 0.003 0.000 0.205 133 L C 2.125 178.988 176.870 -0.013 0.000 1.075 133 L CA 1.681 56.513 54.840 -0.013 0.000 0.747 133 L CB -0.471 41.578 42.059 -0.016 0.000 0.903 133 L HN 0.037 nan 8.230 nan 0.000 0.435 134 R N -0.561 119.932 120.500 -0.011 0.000 2.237 134 R HA -0.039 4.303 4.340 0.003 0.000 0.219 134 R C 1.428 177.723 176.300 -0.009 0.000 1.080 134 R CA 0.675 56.768 56.100 -0.011 0.000 0.995 134 R CB -0.202 30.092 30.300 -0.011 0.000 0.875 134 R HN 0.484 nan 8.270 nan 0.000 0.462 135 Q N -1.117 118.679 119.800 -0.008 0.000 2.189 135 Q HA 0.224 4.566 4.340 0.003 0.000 0.223 135 Q C 0.340 176.337 176.000 -0.005 0.000 0.828 135 Q CA 0.039 55.839 55.803 -0.006 0.000 0.967 135 Q CB 0.818 29.553 28.738 -0.004 0.000 1.139 135 Q HN 0.184 nan 8.270 nan 0.000 0.497 136 N N 0.804 119.500 118.700 -0.007 0.000 2.273 136 N HA 0.088 4.830 4.740 0.003 0.000 0.231 136 N C -0.758 174.747 175.510 -0.008 0.000 1.134 136 N CA -0.008 53.039 53.050 -0.006 0.000 0.856 136 N CB 0.405 38.889 38.487 -0.006 0.000 1.068 136 N HN 0.065 nan 8.380 nan 0.000 0.510 137 K N 0.297 120.692 120.400 -0.008 0.000 3.077 137 K HA -0.138 4.184 4.320 0.003 0.000 0.264 137 K C -0.572 176.021 176.600 -0.011 0.000 1.008 137 K CA 0.190 56.471 56.287 -0.009 0.000 0.740 137 K CB -1.551 30.945 32.500 -0.007 0.000 1.273 137 K HN 0.027 nan 8.250 nan 0.000 0.477 138 V N 1.175 121.080 119.914 -0.014 0.000 2.508 138 V HA 0.220 4.342 4.120 0.003 0.000 0.281 138 V C 1.044 177.127 176.094 -0.019 0.000 1.041 138 V CA 0.022 62.312 62.300 -0.018 0.000 1.016 138 V CB 1.161 32.971 31.823 -0.021 0.000 0.984 138 V HN 0.428 nan 8.190 nan 0.000 0.478 139 A N 5.615 128.424 122.820 -0.019 0.000 2.524 139 A HA 0.260 4.582 4.320 0.003 0.000 0.250 139 A C 0.933 178.503 177.584 -0.024 0.000 1.078 139 A CA -0.151 51.874 52.037 -0.019 0.000 0.761 139 A CB -0.443 18.547 19.000 -0.017 0.000 1.012 139 A HN 1.064 nan 8.150 nan 0.000 0.500 140 N N 1.562 120.248 118.700 -0.024 0.000 2.671 140 N HA -0.149 4.593 4.740 0.003 0.000 0.261 140 N C -0.477 175.013 175.510 -0.034 0.000 1.053 140 N CA 1.032 54.065 53.050 -0.030 0.000 0.732 140 N CB -0.970 37.496 38.487 -0.035 0.000 0.887 140 N HN 0.898 nan 8.380 nan 0.000 0.546 141 Q N 0.683 120.466 119.800 -0.029 0.000 2.300 141 Q HA 0.124 4.466 4.340 0.003 0.000 0.280 141 Q C -1.536 174.443 176.000 -0.035 0.000 1.033 141 Q CA -0.662 55.123 55.803 -0.030 0.000 0.903 141 Q CB 0.486 29.209 28.738 -0.024 0.000 1.195 141 Q HN 0.292 nan 8.270 nan 0.000 0.386 142 P HA 0.117 nan 4.420 nan 0.000 0.276 142 P C -0.802 176.470 177.300 -0.047 0.000 1.252 142 P CA -0.419 62.652 63.100 -0.049 0.000 0.802 142 P CB 0.786 32.456 31.700 -0.050 0.000 1.035 143 K N 1.140 121.506 120.400 -0.057 0.000 2.326 143 K HA 0.322 4.644 4.320 0.003 0.000 0.275 143 K C 0.181 176.744 176.600 -0.061 0.000 1.018 143 K CA -0.179 56.074 56.287 -0.057 0.000 0.962 143 K CB 0.205 32.664 32.500 -0.069 0.000 0.953 143 K HN 0.450 nan 8.250 nan 0.000 0.475 144 I N 3.753 124.293 120.570 -0.050 0.000 2.355 144 I HA 0.231 4.403 4.170 0.003 0.000 0.288 144 I C 0.006 176.092 176.117 -0.051 0.000 0.999 144 I CA -0.530 60.742 61.300 -0.047 0.000 1.163 144 I CB 1.021 39.002 38.000 -0.031 0.000 1.316 144 I HN 0.206 nan 8.210 nan 0.000 0.454 145 L N 7.567 128.747 121.223 -0.072 0.000 2.265 145 L HA 0.501 4.843 4.340 0.003 0.000 0.289 145 L C -0.676 176.149 176.870 -0.075 0.000 1.033 145 L CA -0.550 54.237 54.840 -0.089 0.000 0.814 145 L CB 1.612 43.586 42.059 -0.141 0.000 1.203 145 L HN 0.334 nan 8.230 nan 0.000 0.423 146 V N 5.745 125.635 119.914 -0.039 0.000 2.439 146 V HA 0.262 4.384 4.120 0.003 0.000 0.282 146 V C -0.012 176.058 176.094 -0.040 0.000 1.039 146 V CA -0.386 61.903 62.300 -0.018 0.000 0.913 146 V CB 2.083 33.916 31.823 0.017 0.000 0.983 146 V HN 0.445 nan 8.190 nan 0.000 0.460 147 V N 5.733 125.617 119.914 -0.049 0.000 2.318 147 V HA 0.302 4.424 4.120 0.003 0.000 0.271 147 V C 0.676 176.785 176.094 0.025 0.000 1.030 147 V CA 0.479 62.736 62.300 -0.072 0.000 0.844 147 V CB 0.982 32.762 31.823 -0.071 0.000 1.015 147 V HN 0.994 nan 8.190 nan 0.000 0.460 148 S N 4.128 119.866 115.700 0.064 0.000 2.612 148 S HA 0.428 4.900 4.470 0.003 0.000 0.193 148 S C 1.440 176.098 174.600 0.097 0.000 0.898 148 S CA 1.441 59.691 58.200 0.084 0.000 0.872 148 S CB -0.055 63.208 63.200 0.104 0.000 0.843 148 S HN 1.483 nan 8.310 nan 0.000 0.611 149 G N 1.619 110.497 108.800 0.130 0.000 2.687 149 G HA2 -0.350 3.612 3.960 0.003 0.000 0.303 149 G HA3 -0.350 3.612 3.960 0.003 0.000 0.303 149 G C 0.761 175.706 174.900 0.076 0.000 1.209 149 G CA 0.700 45.870 45.100 0.117 0.000 0.968 149 G HN 1.018 nan 8.290 nan 0.000 0.549 150 L N -0.266 120.991 121.223 0.056 0.000 2.034 150 L HA 0.417 4.759 4.340 0.003 0.000 0.203 150 L C 1.422 178.305 176.870 0.021 0.000 1.074 150 L CA 1.858 56.721 54.840 0.037 0.000 0.748 150 L CB -0.844 41.234 42.059 0.032 0.000 0.905 150 L HN 0.356 nan 8.230 nan 0.000 0.439 151 D N 0.904 121.314 120.400 0.016 0.000 2.348 151 D HA 0.038 4.680 4.640 0.003 0.000 0.259 151 D C 0.804 177.098 176.300 -0.011 0.000 1.296 151 D CA 0.231 54.233 54.000 0.003 0.000 0.931 151 D CB 0.858 41.660 40.800 0.004 0.000 1.067 151 D HN 0.253 nan 8.370 nan 0.000 0.503 152 K N 2.301 122.691 120.400 -0.017 0.000 2.103 152 K HA -0.077 4.245 4.320 0.003 0.000 0.204 152 K C 1.839 178.411 176.600 -0.046 0.000 1.052 152 K CA 0.827 57.092 56.287 -0.038 0.000 0.945 152 K CB 0.097 32.577 32.500 -0.033 0.000 0.722 152 K HN 0.379 nan 8.250 nan 0.000 0.443 153 A N 2.581 125.382 122.820 -0.031 0.000 1.908 153 A HA -0.259 4.063 4.320 0.003 0.000 0.218 153 A C 2.080 179.645 177.584 -0.032 0.000 1.181 153 A CA 2.197 54.216 52.037 -0.029 0.000 0.627 153 A CB -0.428 18.560 19.000 -0.019 0.000 0.818 153 A HN 0.379 nan 8.150 nan 0.000 0.445 154 K N -0.725 119.659 120.400 -0.026 0.000 2.228 154 K HA 0.006 4.328 4.320 0.003 0.000 0.202 154 K C 1.759 178.338 176.600 -0.034 0.000 1.051 154 K CA 1.207 57.480 56.287 -0.023 0.000 0.960 154 K CB -0.348 32.146 32.500 -0.011 0.000 0.743 154 K HN 0.259 nan 8.250 nan 0.000 0.458 155 L N 1.769 122.962 121.223 -0.050 0.000 2.017 155 L HA -0.147 4.195 4.340 0.003 0.000 0.208 155 L C 2.171 178.978 176.870 -0.105 0.000 1.073 155 L CA 1.798 56.587 54.840 -0.085 0.000 0.745 155 L CB -0.637 41.344 42.059 -0.131 0.000 0.894 155 L HN 0.323 nan 8.230 nan 0.000 0.432 156 Q N -1.121 118.619 119.800 -0.099 0.000 2.119 156 Q HA -0.252 4.090 4.340 0.003 0.000 0.201 156 Q C 2.237 178.201 176.000 -0.060 0.000 0.972 156 Q CA 1.523 57.272 55.803 -0.090 0.000 0.847 156 Q CB -0.184 28.508 28.738 -0.076 0.000 0.903 156 Q HN 0.528 nan 8.270 nan 0.000 0.433 157 Q N 0.721 120.494 119.800 -0.046 0.000 2.167 157 Q HA -0.066 4.276 4.340 0.003 0.000 0.202 157 Q C 1.801 177.783 176.000 -0.029 0.000 0.970 157 Q CA 1.566 57.349 55.803 -0.032 0.000 0.855 157 Q CB -0.299 28.425 28.738 -0.024 0.000 0.911 157 Q HN 0.359 nan 8.270 nan 0.000 0.438 158 A N -0.741 122.059 122.820 -0.033 0.000 1.930 158 A HA -0.103 4.219 4.320 0.003 0.000 0.217 158 A C 2.223 179.791 177.584 -0.027 0.000 1.175 158 A CA 1.561 53.583 52.037 -0.026 0.000 0.627 158 A CB -0.700 18.286 19.000 -0.023 0.000 0.815 158 A HN 0.252 nan 8.150 nan 0.000 0.443 159 V N -0.155 119.735 119.914 -0.040 0.000 2.358 159 V HA -0.212 3.910 4.120 0.003 0.000 0.246 159 V C 2.717 178.795 176.094 -0.027 0.000 1.047 159 V CA 2.415 64.694 62.300 -0.035 0.000 1.035 159 V CB -1.323 30.465 31.823 -0.058 0.000 0.658 159 V HN 0.605 nan 8.190 nan 0.000 0.452 160 T N -0.585 113.951 114.554 -0.029 0.000 2.788 160 T HA -0.214 4.138 4.350 0.003 0.000 0.268 160 T C 1.878 176.568 174.700 -0.017 0.000 1.044 160 T CA 1.629 63.716 62.100 -0.022 0.000 1.139 160 T CB -0.213 68.641 68.868 -0.023 0.000 0.867 160 T HN 0.375 nan 8.240 nan 0.000 0.454 161 E N 0.350 120.540 120.200 -0.017 0.000 2.274 161 E HA 0.132 4.484 4.350 0.003 0.000 0.194 161 E C 1.433 178.025 176.600 -0.012 0.000 0.996 161 E CA 0.773 57.165 56.400 -0.013 0.000 0.840 161 E CB -0.161 29.532 29.700 -0.012 0.000 0.772 161 E HN 0.567 nan 8.360 nan 0.000 0.491 162 G N -1.336 107.456 108.800 -0.013 0.000 2.161 162 G HA2 -0.041 3.921 3.960 0.003 0.000 0.140 162 G HA3 -0.041 3.921 3.960 0.003 0.000 0.140 162 G C 0.091 174.984 174.900 -0.012 0.000 1.040 162 G CA -0.217 44.876 45.100 -0.012 0.000 0.735 162 G HN 0.430 nan 8.290 nan 0.000 0.496 163 A N 0.174 122.988 122.820 -0.010 0.000 2.477 163 A HA 0.554 4.876 4.320 0.003 0.000 0.246 163 A C 1.134 178.718 177.584 0.000 0.000 1.078 163 A CA 0.805 52.838 52.037 -0.006 0.000 0.770 163 A CB 0.385 19.385 19.000 0.000 0.000 1.011 163 A HN 0.195 nan 8.150 nan 0.000 0.494 164 D N 0.240 120.638 120.400 -0.004 0.000 2.149 164 D HA 0.012 4.654 4.640 0.003 0.000 0.206 164 D C 0.051 176.360 176.300 0.015 0.000 0.967 164 D CA 1.132 55.130 54.000 -0.003 0.000 0.848 164 D CB 0.348 41.135 40.800 -0.021 0.000 0.998 164 D HN 0.656 nan 8.370 nan 0.000 0.474 165 D N -1.784 118.625 120.400 0.014 0.000 2.732 165 D HA 0.288 4.930 4.640 0.003 0.000 0.292 165 D C -1.254 175.106 176.300 0.099 0.000 1.135 165 D CA -0.688 53.341 54.000 0.047 0.000 1.071 165 D CB 1.900 42.677 40.800 -0.039 0.000 1.457 165 D HN -0.013 nan 8.370 nan 0.000 0.547 166 Y N -1.128 119.121 120.300 -0.086 0.000 2.615 166 Y HA 0.726 5.278 4.550 0.003 0.000 0.341 166 Y C -1.870 173.943 175.900 -0.145 0.000 1.089 166 Y CA -1.062 56.974 58.100 -0.106 0.000 1.049 166 Y CB 1.122 39.539 38.460 -0.072 0.000 1.296 166 Y HN 0.200 nan 8.280 nan 0.000 0.470 167 L N 2.579 123.620 121.223 -0.303 0.000 2.386 167 L HA 0.504 4.846 4.340 0.003 0.000 0.271 167 L C -0.763 176.057 176.870 -0.083 0.000 0.993 167 L CA -0.732 53.842 54.840 -0.443 0.000 0.819 167 L CB 2.249 43.816 42.059 -0.820 0.000 1.294 167 L HN 0.731 nan 8.230 nan 0.000 0.414 168 E N 2.637 122.863 120.200 0.042 0.000 2.166 168 E HA 0.310 4.662 4.350 0.003 0.000 0.275 168 E C -0.971 175.791 176.600 0.270 0.000 0.941 168 E CA -0.832 55.697 56.400 0.214 0.000 0.784 168 E CB 1.731 31.595 29.700 0.274 0.000 1.115 168 E HN 0.369 nan 8.360 nan 0.000 0.399 169 K N 3.480 124.051 120.400 0.285 0.000 2.350 169 K HA 0.188 4.510 4.320 0.003 0.000 0.279 169 K C -2.221 174.461 176.600 0.137 0.000 1.027 169 K CA -1.384 55.056 56.287 0.254 0.000 0.969 169 K CB 0.156 32.768 32.500 0.187 0.000 0.954 169 K HN 0.224 nan 8.250 nan 0.000 0.474 170 P HA 0.155 nan 4.420 nan 0.000 0.286 170 P C -1.132 176.221 177.300 0.089 0.000 1.269 170 P CA -0.443 62.673 63.100 0.027 0.000 0.787 170 P CB 0.309 31.998 31.700 -0.019 0.000 0.920 171 F N -0.222 119.728 119.950 -0.001 0.000 2.495 171 F HA 0.539 5.068 4.527 0.003 0.000 0.327 171 F C -0.147 175.646 175.800 -0.010 0.000 1.103 171 F CA -1.294 56.698 58.000 -0.013 0.000 0.949 171 F CB 1.121 40.104 39.000 -0.028 0.000 1.142 171 F HN 0.112 nan 8.300 nan 0.000 0.457 172 D N 2.263 122.745 120.400 0.138 0.000 2.399 172 D HA 0.033 4.675 4.640 0.003 0.000 0.241 172 D C 0.619 176.996 176.300 0.130 0.000 1.133 172 D CA 0.174 54.217 54.000 0.071 0.000 0.890 172 D CB 0.930 41.773 40.800 0.072 0.000 1.201 172 D HN 0.688 nan 8.370 nan 0.000 0.432 173 N N 2.064 120.806 118.700 0.070 0.000 2.223 173 N HA -0.136 4.606 4.740 0.003 0.000 0.185 173 N C 0.888 176.461 175.510 0.105 0.000 1.016 173 N CA 0.669 53.777 53.050 0.096 0.000 0.863 173 N CB 0.016 38.537 38.487 0.057 0.000 0.983 173 N HN 0.471 nan 8.380 nan 0.000 0.429 174 D N 0.645 121.094 120.400 0.082 0.000 2.117 174 D HA -0.050 4.592 4.640 0.003 0.000 0.197 174 D C 1.796 178.143 176.300 0.080 0.000 0.987 174 D CA 1.049 55.095 54.000 0.076 0.000 0.829 174 D CB -0.208 40.623 40.800 0.052 0.000 0.961 174 D HN 0.217 nan 8.370 nan 0.000 0.460 175 A N 0.893 123.763 122.820 0.083 0.000 1.877 175 A HA -0.147 4.175 4.320 0.003 0.000 0.216 175 A C 2.172 179.779 177.584 0.039 0.000 1.186 175 A CA 1.099 53.171 52.037 0.058 0.000 0.620 175 A CB -0.798 18.247 19.000 0.076 0.000 0.822 175 A HN 0.253 nan 8.150 nan 0.000 0.443 176 L N -0.034 121.251 121.223 0.104 0.000 2.013 176 L HA -0.165 4.177 4.340 0.003 0.000 0.212 176 L C 2.271 179.148 176.870 0.012 0.000 1.073 176 L CA 1.899 56.765 54.840 0.044 0.000 0.753 176 L CB -0.560 41.600 42.059 0.169 0.000 0.890 176 L HN 0.414 nan 8.230 nan 0.000 0.432 177 L N -0.869 120.411 121.223 0.094 0.000 2.093 177 L HA -0.174 4.168 4.340 0.003 0.000 0.208 177 L C 2.277 179.290 176.870 0.239 0.000 1.085 177 L CA 1.152 56.103 54.840 0.186 0.000 0.755 177 L CB -0.848 41.377 42.059 0.277 0.000 0.904 177 L HN 0.304 nan 8.230 nan 0.000 0.435 178 D N -0.139 120.344 120.400 0.138 0.000 2.097 178 D HA -0.142 4.500 4.640 0.003 0.000 0.195 178 D C 2.361 178.692 176.300 0.051 0.000 0.989 178 D CA 0.912 54.974 54.000 0.104 0.000 0.827 178 D CB -0.082 40.745 40.800 0.044 0.000 0.966 178 D HN 0.078 nan 8.370 nan 0.000 0.456 179 R N 0.497 120.979 120.500 -0.029 0.000 2.081 179 R HA -0.055 4.287 4.340 0.003 0.000 0.235 179 R C 2.263 178.496 176.300 -0.111 0.000 1.131 179 R CA 0.339 56.384 56.100 -0.092 0.000 0.960 179 R CB -0.875 29.324 30.300 -0.168 0.000 0.856 179 R HN 0.278 nan 8.270 nan 0.000 0.436 180 I N 0.523 120.997 120.570 -0.161 0.000 2.142 180 I HA -0.251 3.921 4.170 0.003 0.000 0.240 180 I C 2.369 178.315 176.117 -0.284 0.000 1.078 180 I CA 1.431 62.525 61.300 -0.345 0.000 1.343 180 I CB -1.329 36.313 38.000 -0.596 0.000 1.046 180 I HN 0.223 nan 8.210 nan 0.000 0.405 181 H N 0.751 119.807 119.070 -0.024 0.000 2.352 181 H HA -0.159 4.400 4.556 0.004 0.000 0.299 181 H C 1.759 177.114 175.328 0.044 0.000 1.097 181 H CA 1.607 57.719 56.048 0.107 0.000 1.311 181 H CB -0.121 29.738 29.762 0.161 0.000 1.377 181 H HN 0.339 nan 8.280 nan 0.000 0.504 182 D N 0.326 120.795 120.400 0.115 0.000 2.178 182 D HA -0.103 4.539 4.640 0.003 0.000 0.201 182 D C 2.224 178.532 176.300 0.013 0.000 0.980 182 D CA 0.362 54.394 54.000 0.052 0.000 0.842 182 D CB -0.046 40.766 40.800 0.020 0.000 0.948 182 D HN 0.166 nan 8.370 nan 0.000 0.472 183 L N 0.363 121.567 121.223 -0.032 0.000 2.095 183 L HA -0.070 4.272 4.340 0.003 0.000 0.204 183 L C 2.496 179.342 176.870 -0.039 0.000 1.080 183 L CA 0.892 55.699 54.840 -0.056 0.000 0.759 183 L CB -0.876 41.117 42.059 -0.110 0.000 0.914 183 L HN 0.008 nan 8.230 nan 0.000 0.439 184 V N -3.053 116.840 119.914 -0.035 0.000 2.970 184 V HA 0.026 4.148 4.120 0.003 0.000 0.260 184 V C 0.932 177.061 176.094 0.059 0.000 1.100 184 V CA 0.559 62.871 62.300 0.020 0.000 1.122 184 V CB -0.764 31.109 31.823 0.083 0.000 0.721 184 V HN 0.367 nan 8.190 nan 0.000 0.483 185 N N 0.000 118.739 118.700 0.066 0.000 1.763 185 N HA 0.000 4.742 4.740 0.003 0.000 0.220 185 N CA 0.000 53.089 53.050 0.066 0.000 0.885 185 N CB 0.000 38.545 38.487 0.096 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667