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 1h2d_1_A DATA FIRST_RESID 69 DATA SEQUENCE VSSAFILEAM VNVISGPKVL MKQIPIWLPL GVADQKTYSF DSTTAAIMLA DATA SEQUENCE SYTITHFGKA TNPLVRVNRL GPGIPDHPLR LLRIGNQAFL QEFVLPPVQL DATA SEQUENCE PQYFTFDLTA LKLITQPLPA ATW 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 69 V HA 0.000 nan 4.120 nan 0.000 0.244 69 V C 0.000 176.317 176.094 0.371 0.000 1.182 69 V CA 0.000 62.449 62.300 0.248 0.000 1.235 69 V CB 0.000 31.907 31.823 0.140 0.000 1.184 70 S N 0.338 116.200 115.700 0.269 0.000 2.489 70 S HA 0.806 5.276 4.470 -0.000 0.000 0.291 70 S C -0.199 174.551 174.600 0.250 0.000 1.151 70 S CA 0.115 58.490 58.200 0.292 0.000 1.082 70 S CB 1.713 65.015 63.200 0.169 0.000 1.019 70 S HN 0.480 nan 8.310 nan 0.000 0.492 71 S N 2.113 117.998 115.700 0.310 0.000 2.548 71 S HA 0.740 5.210 4.470 -0.000 0.000 0.286 71 S C -0.774 173.986 174.600 0.266 0.000 1.098 71 S CA -0.578 57.693 58.200 0.119 0.000 0.930 71 S CB 1.680 64.700 63.200 -0.300 0.000 1.070 71 S HN 0.976 nan 8.310 nan 0.000 0.480 72 A N 2.715 125.595 122.820 0.099 0.000 2.302 72 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 72 A C -1.056 176.605 177.584 0.128 0.000 1.235 72 A CA -0.130 52.007 52.037 0.167 0.000 0.876 72 A CB -0.391 18.663 19.000 0.090 0.000 1.133 72 A HN 0.545 nan 8.150 nan 0.000 0.533 73 F N 2.261 122.220 119.950 0.014 0.000 2.436 73 F HA 0.588 5.115 4.527 -0.000 0.000 0.340 73 F C 0.237 176.015 175.800 -0.038 0.000 1.113 73 F CA -0.839 57.158 58.000 -0.005 0.000 1.022 73 F CB 1.478 40.495 39.000 0.028 0.000 1.128 73 F HN 0.349 nan 8.300 nan 0.000 0.466 74 I N 4.725 125.330 120.570 0.058 0.000 2.498 74 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 74 I C -1.348 174.716 176.117 -0.088 0.000 1.032 74 I CA -1.043 60.207 61.300 -0.083 0.000 1.073 74 I CB 2.194 40.146 38.000 -0.081 0.000 1.251 74 I HN 0.281 nan 8.210 nan 0.000 0.426 75 L N 6.948 128.065 121.223 -0.176 0.000 2.276 75 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 75 L C -0.148 176.609 176.870 -0.188 0.000 1.024 75 L CA 0.105 54.846 54.840 -0.164 0.000 0.826 75 L CB 0.700 42.627 42.059 -0.219 0.000 1.211 75 L HN 0.513 nan 8.230 nan 0.000 0.422 76 E N 3.657 123.803 120.200 -0.089 0.000 2.283 76 E HA 0.812 5.162 4.350 -0.000 0.000 0.267 76 E C -0.674 175.891 176.600 -0.058 0.000 1.045 76 E CA -0.468 55.911 56.400 -0.034 0.000 0.884 76 E CB 1.762 31.486 29.700 0.041 0.000 1.106 76 E HN 0.810 nan 8.360 nan 0.000 0.408 77 A N 1.535 124.331 122.820 -0.040 0.000 2.552 77 A HA 0.601 4.921 4.320 -0.000 0.000 0.308 77 A C -1.734 175.840 177.584 -0.016 0.000 1.114 77 A CA -0.760 51.256 52.037 -0.036 0.000 0.610 77 A CB 1.223 20.186 19.000 -0.063 0.000 1.402 77 A HN 0.401 nan 8.150 nan 0.000 0.563 78 M N 0.897 120.492 119.600 -0.008 0.000 2.457 78 M HA 0.509 4.989 4.480 -0.000 0.000 0.300 78 M C -1.119 175.183 176.300 0.004 0.000 1.141 78 M CA -0.568 54.728 55.300 -0.007 0.000 0.901 78 M CB 1.444 34.037 32.600 -0.013 0.000 1.687 78 M HN 0.562 nan 8.290 nan 0.000 0.449 79 V N 2.379 122.293 119.914 -0.001 0.000 2.398 79 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 79 V C -0.226 175.831 176.094 -0.061 0.000 1.026 79 V CA -0.899 61.412 62.300 0.019 0.000 0.868 79 V CB 1.126 32.980 31.823 0.053 0.000 0.982 79 V HN 0.768 nan 8.190 nan 0.000 0.443 80 N N 3.052 121.702 118.700 -0.083 0.000 2.415 80 N HA 0.335 5.075 4.740 -0.000 0.000 0.246 80 N C -0.479 174.706 175.510 -0.542 0.000 1.078 80 N CA -0.244 52.683 53.050 -0.204 0.000 0.942 80 N CB 1.354 39.764 38.487 -0.128 0.000 1.140 80 N HN 0.548 nan 8.380 nan 0.000 0.501 81 V N 4.486 124.016 119.914 -0.639 0.000 2.387 81 V HA 0.159 4.279 4.120 -0.000 0.000 0.260 81 V C 0.668 176.283 176.094 -0.799 0.000 1.054 81 V CA -0.531 61.081 62.300 -1.147 0.000 0.967 81 V CB -0.911 30.578 31.823 -0.556 0.000 1.036 81 V HN 0.531 nan 8.190 nan 0.000 0.481 82 I N 2.545 122.559 120.570 -0.927 0.000 2.488 82 I HA 0.536 4.706 4.170 -0.000 0.000 0.299 82 I C 1.197 177.216 176.117 -0.165 0.000 0.984 82 I CA -0.251 60.841 61.300 -0.347 0.000 1.250 82 I CB 2.074 39.969 38.000 -0.176 0.000 1.389 82 I HN 0.508 nan 8.210 nan 0.000 0.488 83 S N 3.124 118.785 115.700 -0.065 0.000 2.421 83 S HA 0.357 4.827 4.470 -0.000 0.000 0.224 83 S C 0.868 175.503 174.600 0.057 0.000 1.035 83 S CA 0.302 58.509 58.200 0.010 0.000 0.953 83 S CB -0.254 62.945 63.200 -0.002 0.000 0.810 83 S HN 1.020 nan 8.310 nan 0.000 0.497 84 G N 0.844 109.668 108.800 0.041 0.000 2.975 84 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 84 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 84 G C -3.451 171.480 174.900 0.053 0.000 1.334 84 G CA -1.794 43.341 45.100 0.058 0.000 0.843 84 G HN 0.101 nan 8.290 nan 0.000 0.548 85 P HA 0.242 nan 4.420 nan 0.000 0.268 85 P C -0.495 176.821 177.300 0.026 0.000 1.205 85 P CA 0.137 63.265 63.100 0.047 0.000 0.771 85 P CB 0.489 32.213 31.700 0.041 0.000 0.858 86 K N -0.075 120.337 120.400 0.021 0.000 3.035 86 K HA -0.121 4.199 4.320 -0.000 0.000 0.262 86 K C -0.674 175.923 176.600 -0.006 0.000 1.024 86 K CA 0.384 56.675 56.287 0.006 0.000 0.748 86 K CB -2.134 30.371 32.500 0.008 0.000 1.247 86 K HN 0.236 nan 8.250 nan 0.000 0.482 87 V N 0.591 120.495 119.914 -0.017 0.000 2.703 87 V HA 0.112 4.232 4.120 -0.000 0.000 0.290 87 V C 0.097 176.157 176.094 -0.057 0.000 1.035 87 V CA -0.719 61.564 62.300 -0.028 0.000 1.185 87 V CB 0.752 32.566 31.823 -0.015 0.000 1.178 87 V HN 0.382 nan 8.190 nan 0.000 0.562 88 L N 2.093 123.270 121.223 -0.076 0.000 2.720 88 L HA -0.037 4.303 4.340 -0.000 0.000 0.289 88 L C 1.357 178.161 176.870 -0.109 0.000 1.232 88 L CA 1.044 55.814 54.840 -0.117 0.000 0.915 88 L CB 0.530 42.527 42.059 -0.102 0.000 1.184 88 L HN 0.690 nan 8.230 nan 0.000 0.491 89 M N 4.902 124.414 119.600 -0.147 0.000 2.615 89 M HA 0.152 4.632 4.480 -0.000 0.000 0.262 89 M C -0.210 176.026 176.300 -0.108 0.000 1.198 89 M CA 0.544 55.778 55.300 -0.112 0.000 1.165 89 M CB 0.238 32.774 32.600 -0.108 0.000 1.310 89 M HN 0.754 nan 8.290 nan 0.000 0.494 90 K N 0.181 120.494 120.400 -0.144 0.000 2.622 90 K HA 0.266 4.586 4.320 -0.000 0.000 0.273 90 K C -1.834 174.685 176.600 -0.135 0.000 0.957 90 K CA -0.744 55.474 56.287 -0.114 0.000 0.861 90 K CB 1.148 33.594 32.500 -0.090 0.000 1.405 90 K HN 0.095 nan 8.250 nan 0.000 0.406 91 Q N 2.687 122.430 119.800 -0.094 0.000 2.333 91 Q HA 0.504 4.844 4.340 -0.000 0.000 0.265 91 Q C -0.621 175.343 176.000 -0.060 0.000 0.989 91 Q CA -0.902 54.851 55.803 -0.084 0.000 0.842 91 Q CB 1.619 30.320 28.738 -0.061 0.000 1.262 91 Q HN 0.625 nan 8.270 nan 0.000 0.451 92 I N 0.014 120.551 120.570 -0.054 0.000 2.569 92 I HA 0.710 4.880 4.170 -0.000 0.000 0.296 92 I C -2.649 173.458 176.117 -0.017 0.000 1.028 92 I CA -2.970 58.311 61.300 -0.031 0.000 1.082 92 I CB 2.242 40.226 38.000 -0.027 0.000 1.264 92 I HN 0.341 nan 8.210 nan 0.000 0.429 93 P HA 0.350 nan 4.420 nan 0.000 0.275 93 P C -0.989 176.317 177.300 0.011 0.000 1.227 93 P CA -0.055 63.044 63.100 -0.002 0.000 0.781 93 P CB 2.123 33.820 31.700 -0.005 0.000 0.906 94 I N 2.922 123.501 120.570 0.015 0.000 2.534 94 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 94 I C -1.526 174.612 176.117 0.035 0.000 1.077 94 I CA -1.149 60.160 61.300 0.016 0.000 1.051 94 I CB 1.647 39.639 38.000 -0.013 0.000 1.234 94 I HN 0.326 nan 8.210 nan 0.000 0.425 95 W N 8.810 130.006 121.300 -0.174 0.000 2.361 95 W HA 0.629 5.289 4.660 -0.000 0.000 0.309 95 W C -1.725 174.609 176.519 -0.307 0.000 1.122 95 W CA -0.637 56.582 57.345 -0.210 0.000 1.208 95 W CB 1.071 30.406 29.460 -0.209 0.000 1.246 95 W HN 0.281 nan 8.180 nan 0.000 0.490 96 L N 9.985 130.731 121.223 -0.796 0.000 2.462 96 L HA 0.290 4.630 4.340 -0.000 0.000 0.255 96 L C -1.993 174.392 176.870 -0.808 0.000 1.076 96 L CA -2.010 52.299 54.840 -0.885 0.000 0.920 96 L CB 1.560 43.242 42.059 -0.628 0.000 1.214 96 L HN 0.244 nan 8.230 nan 0.000 0.472 97 P HA 0.016 nan 4.420 nan 0.000 0.264 97 P C 0.411 177.693 177.300 -0.030 0.000 1.229 97 P CA -0.284 62.523 63.100 -0.489 0.000 0.780 97 P CB 1.408 32.847 31.700 -0.433 0.000 0.808 98 L N 3.157 124.386 121.223 0.010 0.000 2.240 98 L HA 0.242 4.582 4.340 -0.000 0.000 0.211 98 L C 1.589 178.537 176.870 0.131 0.000 1.106 98 L CA 1.696 56.604 54.840 0.113 0.000 0.793 98 L CB -1.366 40.756 42.059 0.105 0.000 0.927 98 L HN 0.766 nan 8.230 nan 0.000 0.446 99 G N -1.294 107.589 108.800 0.138 0.000 2.462 99 G HA2 0.076 4.036 3.960 -0.000 0.000 0.685 99 G HA3 0.076 4.036 3.960 -0.000 0.000 0.685 99 G C -0.638 174.371 174.900 0.182 0.000 1.295 99 G CA -0.599 44.584 45.100 0.139 0.000 0.941 99 G HN 0.372 nan 8.290 nan 0.000 0.554 100 V N -1.786 118.223 119.914 0.159 0.000 3.134 100 V HA 1.042 5.162 4.120 -0.000 0.000 0.313 100 V C 0.742 176.933 176.094 0.162 0.000 1.069 100 V CA 0.555 62.971 62.300 0.193 0.000 1.048 100 V CB 1.109 33.021 31.823 0.147 0.000 1.119 100 V HN 2.907 nan 8.190 nan 0.000 0.461 101 A N 2.053 125.001 122.820 0.214 0.000 2.549 101 A HA 0.643 4.963 4.320 -0.000 0.000 0.297 101 A C -1.245 176.536 177.584 0.327 0.000 0.983 101 A CA -0.100 52.026 52.037 0.148 0.000 0.654 101 A CB 0.886 19.880 19.000 -0.011 0.000 1.319 101 A HN 1.486 nan 8.150 nan 0.000 0.428 102 D N -0.576 119.925 120.400 0.168 0.000 2.904 102 D HA 0.447 5.087 4.640 -0.000 0.000 0.290 102 D C 0.095 176.242 176.300 -0.255 0.000 1.180 102 D CA -0.257 53.809 54.000 0.109 0.000 1.065 102 D CB 0.252 41.093 40.800 0.068 0.000 1.386 102 D HN 0.384 nan 8.370 nan 0.000 0.599 103 Q N -0.790 118.738 119.800 -0.452 0.000 2.212 103 Q HA 0.166 4.506 4.340 -0.000 0.000 0.213 103 Q C 0.589 176.438 176.000 -0.252 0.000 0.874 103 Q CA -0.268 55.275 55.803 -0.433 0.000 0.965 103 Q CB 0.424 28.831 28.738 -0.550 0.000 1.074 103 Q HN 0.197 nan 8.270 nan 0.000 0.473 104 K N 0.962 121.237 120.400 -0.207 0.000 2.032 104 K HA -0.172 4.148 4.320 -0.000 0.000 0.218 104 K C 1.805 178.271 176.600 -0.224 0.000 1.054 104 K CA 2.389 58.569 56.287 -0.178 0.000 0.941 104 K CB -0.221 32.185 32.500 -0.157 0.000 0.720 104 K HN 0.324 nan 8.250 nan 0.000 0.449 105 T N -3.246 111.112 114.554 -0.327 0.000 2.954 105 T HA 0.200 4.550 4.350 -0.000 0.000 0.252 105 T C -0.425 173.929 174.700 -0.577 0.000 0.983 105 T CA -0.246 61.551 62.100 -0.505 0.000 0.941 105 T CB 0.242 68.681 68.868 -0.714 0.000 1.141 105 T HN -0.114 nan 8.240 nan 0.000 0.500 106 Y N 2.827 123.036 120.300 -0.152 0.000 2.346 106 Y HA 0.590 5.140 4.550 -0.000 0.000 0.332 106 Y C 0.358 176.182 175.900 -0.127 0.000 0.985 106 Y CA -2.240 55.799 58.100 -0.103 0.000 1.112 106 Y CB 1.409 39.824 38.460 -0.075 0.000 1.170 106 Y HN 0.123 nan 8.280 nan 0.000 0.447 107 S N 1.676 117.426 115.700 0.084 0.000 2.563 107 S HA 0.036 4.506 4.470 -0.000 0.000 0.284 107 S C 0.856 175.527 174.600 0.118 0.000 1.331 107 S CA -0.307 57.890 58.200 -0.004 0.000 1.047 107 S CB 0.272 63.501 63.200 0.048 0.000 0.859 107 S HN 0.442 nan 8.310 nan 0.000 0.514 108 F N 1.205 121.252 119.950 0.161 0.000 2.287 108 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 108 F C 2.018 177.941 175.800 0.204 0.000 1.069 108 F CA 0.929 59.073 58.000 0.239 0.000 1.372 108 F CB -0.981 38.154 39.000 0.226 0.000 1.056 108 F HN 0.586 nan 8.300 nan 0.000 0.523 109 D N -0.270 120.310 120.400 0.300 0.000 2.077 109 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 109 D C 2.431 178.837 176.300 0.176 0.000 0.983 109 D CA 1.746 55.868 54.000 0.203 0.000 0.841 109 D CB -0.611 40.271 40.800 0.137 0.000 0.992 109 D HN 0.099 nan 8.370 nan 0.000 0.450 110 S N 0.361 116.148 115.700 0.145 0.000 2.369 110 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 110 S C 2.139 176.802 174.600 0.105 0.000 1.043 110 S CA 1.902 60.160 58.200 0.097 0.000 1.074 110 S CB -0.929 62.321 63.200 0.083 0.000 0.962 110 S HN 0.281 nan 8.310 nan 0.000 0.433 111 T N 1.823 116.492 114.554 0.191 0.000 2.760 111 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 111 T C 1.927 176.738 174.700 0.186 0.000 1.047 111 T CA 1.884 64.122 62.100 0.230 0.000 1.139 111 T CB -0.670 68.380 68.868 0.304 0.000 0.855 111 T HN 0.514 nan 8.240 nan 0.000 0.471 112 T N 1.263 115.966 114.554 0.247 0.000 2.894 112 T HA 0.191 4.541 4.350 -0.000 0.000 0.258 112 T C 2.427 177.208 174.700 0.134 0.000 1.043 112 T CA 0.819 63.058 62.100 0.231 0.000 1.141 112 T CB -0.419 68.587 68.868 0.231 0.000 0.873 112 T HN 0.411 nan 8.240 nan 0.000 0.449 113 A N 1.874 124.756 122.820 0.102 0.000 1.865 113 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 113 A C 2.664 180.274 177.584 0.044 0.000 1.191 113 A CA 1.975 54.050 52.037 0.064 0.000 0.623 113 A CB -1.292 17.736 19.000 0.047 0.000 0.826 113 A HN 0.489 nan 8.150 nan 0.000 0.444 114 A N -0.291 122.536 122.820 0.013 0.000 1.948 114 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 114 A C 2.125 179.720 177.584 0.018 0.000 1.177 114 A CA 1.803 53.818 52.037 -0.036 0.000 0.636 114 A CB -0.651 18.271 19.000 -0.130 0.000 0.815 114 A HN 0.546 nan 8.150 nan 0.000 0.449 115 I N -1.077 119.532 120.570 0.065 0.000 2.277 115 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 115 I C 2.475 178.715 176.117 0.205 0.000 1.094 115 I CA 1.020 62.409 61.300 0.148 0.000 1.393 115 I CB -0.269 37.800 38.000 0.115 0.000 1.078 115 I HN 0.235 nan 8.210 nan 0.000 0.417 116 M N 0.008 119.688 119.600 0.134 0.000 2.349 116 M HA -0.040 4.440 4.480 -0.000 0.000 0.266 116 M C 2.333 178.701 176.300 0.114 0.000 1.076 116 M CA 1.482 56.855 55.300 0.121 0.000 1.126 116 M CB -0.815 31.834 32.600 0.082 0.000 1.392 116 M HN 0.262 nan 8.290 nan 0.000 0.440 117 L N -0.103 121.168 121.223 0.080 0.000 2.044 117 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 117 L C 1.527 178.408 176.870 0.019 0.000 1.075 117 L CA 0.176 55.040 54.840 0.041 0.000 0.747 117 L CB -0.584 41.483 42.059 0.013 0.000 0.903 117 L HN 0.175 nan 8.230 nan 0.000 0.435 118 A N -0.395 122.419 122.820 -0.010 0.000 2.366 118 A HA 0.339 4.659 4.320 -0.000 0.000 0.250 118 A C 0.265 177.728 177.584 -0.202 0.000 1.099 118 A CA -0.131 51.811 52.037 -0.157 0.000 0.794 118 A CB 0.260 19.076 19.000 -0.307 0.000 1.056 118 A HN 0.197 nan 8.150 nan 0.000 0.499 119 S N -0.915 114.597 115.700 -0.313 0.000 2.608 119 S HA 0.674 5.143 4.470 -0.000 0.000 0.291 119 S C -1.323 173.000 174.600 -0.462 0.000 1.146 119 S CA -0.081 57.995 58.200 -0.207 0.000 1.043 119 S CB 0.685 63.836 63.200 -0.081 0.000 1.037 119 S HN 0.461 nan 8.310 nan 0.000 0.520 120 Y N 0.248 120.564 120.300 0.027 0.000 2.499 120 Y HA 0.578 5.128 4.550 -0.000 0.000 0.347 120 Y C 0.417 176.353 175.900 0.059 0.000 0.987 120 Y CA -0.840 57.283 58.100 0.039 0.000 1.044 120 Y CB 1.897 40.381 38.460 0.039 0.000 1.245 120 Y HN 0.562 nan 8.280 nan 0.000 0.461 121 T N 2.662 117.344 114.554 0.212 0.000 2.907 121 T HA 0.615 4.965 4.350 -0.000 0.000 0.292 121 T C -1.377 173.445 174.700 0.203 0.000 1.043 121 T CA -0.682 61.528 62.100 0.183 0.000 1.003 121 T CB 2.144 71.087 68.868 0.125 0.000 1.084 121 T HN 0.379 nan 8.240 nan 0.000 0.483 122 I N 1.875 122.583 120.570 0.229 0.000 2.468 122 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 122 I C -0.393 175.912 176.117 0.313 0.000 1.039 122 I CA -0.170 61.289 61.300 0.265 0.000 1.074 122 I CB 1.711 39.878 38.000 0.278 0.000 1.228 122 I HN 0.758 nan 8.210 nan 0.000 0.436 123 T N 5.697 120.385 114.554 0.224 0.000 2.885 123 T HA 0.399 4.749 4.350 -0.000 0.000 0.285 123 T C -0.851 173.862 174.700 0.023 0.000 1.019 123 T CA -0.349 61.813 62.100 0.104 0.000 1.010 123 T CB 0.746 69.618 68.868 0.007 0.000 1.022 123 T HN 0.624 nan 8.240 nan 0.000 0.466 124 H N 3.933 122.682 119.070 -0.535 0.000 2.527 124 H HA 0.595 5.151 4.556 -0.000 0.000 0.321 124 H C -0.461 174.815 175.328 -0.086 0.000 1.087 124 H CA -0.397 55.313 56.048 -0.563 0.000 1.337 124 H CB 0.342 29.112 29.762 -1.653 0.000 1.440 124 H HN 0.506 nan 8.280 nan 0.000 0.490 125 F N 2.204 121.783 119.950 -0.617 0.000 3.305 125 F HA 0.768 5.295 4.527 -0.000 0.000 0.330 125 F C 0.433 175.996 175.800 -0.396 0.000 1.233 125 F CA -0.553 57.234 58.000 -0.355 0.000 0.962 125 F CB 0.089 38.991 39.000 -0.164 0.000 1.540 125 F HN 0.912 nan 8.300 nan 0.000 0.524 126 G N 1.063 109.607 108.800 -0.427 0.000 2.796 126 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.226 126 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.226 126 G C -1.021 173.735 174.900 -0.240 0.000 1.381 126 G CA -0.366 44.458 45.100 -0.460 0.000 0.867 126 G HN 0.876 nan 8.290 nan 0.000 0.552 127 K N 0.470 120.755 120.400 -0.191 0.000 2.258 127 K HA 0.507 4.827 4.320 -0.000 0.000 0.264 127 K C 1.719 178.260 176.600 -0.098 0.000 1.007 127 K CA 0.016 56.239 56.287 -0.107 0.000 0.941 127 K CB 0.985 33.437 32.500 -0.080 0.000 0.966 127 K HN 0.891 nan 8.250 nan 0.000 0.480 128 A N 2.123 124.911 122.820 -0.052 0.000 1.849 128 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 128 A C 1.628 179.199 177.584 -0.021 0.000 1.202 128 A CA 1.903 53.924 52.037 -0.027 0.000 0.629 128 A CB -0.967 18.021 19.000 -0.021 0.000 0.834 128 A HN 0.781 nan 8.150 nan 0.000 0.447 129 T N -0.057 114.484 114.554 -0.023 0.000 3.650 129 T HA 0.152 4.502 4.350 -0.000 0.000 0.254 129 T C 0.348 175.034 174.700 -0.023 0.000 1.130 129 T CA 1.156 63.246 62.100 -0.015 0.000 0.984 129 T CB -0.803 68.057 68.868 -0.013 0.000 1.039 129 T HN 0.536 nan 8.240 nan 0.000 0.586 130 N N 0.628 119.303 118.700 -0.042 0.000 0.000 130 N HA 0.149 4.889 4.740 -0.000 0.000 0.000 130 N C -3.273 172.170 175.510 -0.112 0.000 0.000 130 N CA -0.836 52.180 53.050 -0.057 0.000 0.000 130 N CB 0.510 38.958 38.487 -0.065 0.000 0.000 130 N HN -0.014 nan 8.380 nan 0.000 0.000 131 P HA 0.164 nan 4.420 nan 0.000 0.268 131 P C -0.564 176.580 177.300 -0.261 0.000 1.208 131 P CA -0.074 62.913 63.100 -0.189 0.000 0.777 131 P CB 0.791 32.495 31.700 0.008 0.000 0.875 132 L N 1.272 122.190 121.223 -0.508 0.000 2.230 132 L HA 0.759 5.099 4.340 -0.000 0.000 0.255 132 L C -0.500 176.228 176.870 -0.237 0.000 1.039 132 L CA -0.747 53.816 54.840 -0.462 0.000 0.846 132 L CB 1.866 43.309 42.059 -1.027 0.000 1.419 132 L HN 0.215 nan 8.230 nan 0.000 0.435 133 V N -1.456 118.582 119.914 0.207 0.000 2.789 133 V HA 0.603 4.723 4.120 -0.000 0.000 0.300 133 V C -0.966 175.466 176.094 0.565 0.000 1.184 133 V CA -0.817 61.743 62.300 0.434 0.000 0.930 133 V CB 1.552 33.592 31.823 0.362 0.000 1.041 133 V HN 0.712 nan 8.190 nan 0.000 0.430 134 R N 2.746 123.453 120.500 0.345 0.000 2.346 134 R HA 0.806 5.146 4.340 -0.000 0.000 0.311 134 R C -1.302 175.095 176.300 0.162 0.000 0.983 134 R CA -0.533 55.641 56.100 0.123 0.000 0.880 134 R CB 1.966 32.080 30.300 -0.310 0.000 1.100 134 R HN 0.760 nan 8.270 nan 0.000 0.453 135 V N 5.353 125.407 119.914 0.233 0.000 2.383 135 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 135 V C -0.242 175.965 176.094 0.188 0.000 1.036 135 V CA -0.705 61.741 62.300 0.243 0.000 0.889 135 V CB 1.283 33.292 31.823 0.311 0.000 0.985 135 V HN 0.769 nan 8.190 nan 0.000 0.459 136 N N 4.156 122.948 118.700 0.153 0.000 2.408 136 N HA 0.358 5.098 4.740 -0.000 0.000 0.280 136 N C -0.312 175.234 175.510 0.060 0.000 1.002 136 N CA -0.606 52.492 53.050 0.081 0.000 0.907 136 N CB 2.276 40.776 38.487 0.022 0.000 1.161 136 N HN 0.583 nan 8.380 nan 0.000 0.488 137 R N 3.059 123.553 120.500 -0.010 0.000 2.196 137 R HA 0.179 4.519 4.340 -0.000 0.000 0.340 137 R C -0.060 176.099 176.300 -0.236 0.000 1.043 137 R CA -0.612 55.336 56.100 -0.254 0.000 0.883 137 R CB 0.277 30.482 30.300 -0.158 0.000 1.078 137 R HN 0.388 nan 8.270 nan 0.000 0.462 138 L N 4.916 125.965 121.223 -0.289 0.000 2.578 138 L HA 0.177 4.517 4.340 -0.000 0.000 0.279 138 L C 0.523 177.293 176.870 -0.166 0.000 1.227 138 L CA 2.444 57.177 54.840 -0.178 0.000 0.900 138 L CB -0.254 41.708 42.059 -0.163 0.000 1.144 138 L HN 1.007 nan 8.230 nan 0.000 0.496 139 G N 5.563 114.298 108.800 -0.108 0.000 2.479 139 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.686 139 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.686 139 G C -2.696 172.159 174.900 -0.075 0.000 1.295 139 G CA -0.383 44.663 45.100 -0.091 0.000 0.922 139 G HN 0.637 nan 8.290 nan 0.000 0.582 140 P HA 0.522 nan 4.420 nan 0.000 0.306 140 P C 0.637 177.905 177.300 -0.052 0.000 1.301 140 P CA 0.595 63.667 63.100 -0.047 0.000 0.744 140 P CB 0.109 31.787 31.700 -0.037 0.000 1.400 141 G N -0.809 107.969 108.800 -0.036 0.000 2.448 141 G HA2 0.551 4.511 3.960 -0.000 0.000 0.324 141 G HA3 0.551 4.511 3.960 -0.000 0.000 0.324 141 G C -0.587 174.300 174.900 -0.021 0.000 1.203 141 G CA -0.609 44.472 45.100 -0.032 0.000 0.954 141 G HN 0.289 nan 8.290 nan 0.000 0.480 142 I N 1.773 122.327 120.570 -0.026 0.000 2.352 142 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 142 I C -2.247 173.941 176.117 0.119 0.000 1.036 142 I CA -2.995 58.306 61.300 0.000 0.000 1.336 142 I CB 0.946 38.882 38.000 -0.108 0.000 1.407 142 I HN 0.106 nan 8.210 nan 0.000 0.497 143 P HA 0.120 nan 4.420 nan 0.000 0.265 143 P C -0.230 177.205 177.300 0.225 0.000 1.222 143 P CA 0.290 63.479 63.100 0.148 0.000 0.767 143 P CB 0.271 32.038 31.700 0.113 0.000 0.801 144 D N -0.776 119.717 120.400 0.157 0.000 3.068 144 D HA -0.189 4.451 4.640 -0.000 0.000 0.218 144 D C 0.136 176.532 176.300 0.162 0.000 1.145 144 D CA 0.870 54.928 54.000 0.096 0.000 0.896 144 D CB -1.625 39.165 40.800 -0.016 0.000 1.105 144 D HN 0.601 nan 8.370 nan 0.000 0.423 145 H N 1.172 120.407 119.070 0.275 0.000 2.722 145 H HA 0.091 4.647 4.556 -0.000 0.000 0.328 145 H C -1.275 174.132 175.328 0.132 0.000 1.067 145 H CA -0.914 55.350 56.048 0.361 0.000 1.447 145 H CB 1.498 31.414 29.762 0.257 0.000 1.469 145 H HN -0.095 nan 8.280 nan 0.000 0.544 146 P HA -0.143 nan 4.420 nan 0.000 0.217 146 P C 0.617 177.977 177.300 0.100 0.000 1.148 146 P CA 0.932 63.983 63.100 -0.081 0.000 0.828 146 P CB 0.602 32.180 31.700 -0.203 0.000 0.783 147 L N -0.136 121.322 121.223 0.392 0.000 2.349 147 L HA 0.215 4.555 4.340 -0.000 0.000 0.275 147 L C 2.374 179.361 176.870 0.195 0.000 1.115 147 L CA -0.421 54.583 54.840 0.272 0.000 0.820 147 L CB 0.927 43.102 42.059 0.193 0.000 1.135 147 L HN -0.147 nan 8.230 nan 0.000 0.445 148 R N 1.914 122.471 120.500 0.095 0.000 2.075 148 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 148 R C 2.015 178.336 176.300 0.036 0.000 1.140 148 R CA 1.512 57.645 56.100 0.054 0.000 0.928 148 R CB -0.312 29.998 30.300 0.016 0.000 0.834 148 R HN 0.590 nan 8.270 nan 0.000 0.429 149 L N 1.089 122.338 121.223 0.044 0.000 2.283 149 L HA -0.204 4.136 4.340 -0.000 0.000 0.217 149 L C 1.614 178.495 176.870 0.020 0.000 1.104 149 L CA 1.617 56.495 54.840 0.063 0.000 0.772 149 L CB -0.215 41.921 42.059 0.128 0.000 0.899 149 L HN 0.247 nan 8.230 nan 0.000 0.439 150 L N -1.387 119.799 121.223 -0.062 0.000 2.200 150 L HA 0.072 4.412 4.340 -0.000 0.000 0.200 150 L C 2.612 179.426 176.870 -0.095 0.000 1.072 150 L CA 1.457 56.190 54.840 -0.177 0.000 0.787 150 L CB -0.827 40.888 42.059 -0.573 0.000 0.957 150 L HN 0.224 nan 8.230 nan 0.000 0.459 151 R N -0.400 120.101 120.500 0.002 0.000 2.092 151 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 151 R C 1.849 178.167 176.300 0.029 0.000 1.119 151 R CA 1.328 57.470 56.100 0.070 0.000 0.970 151 R CB 0.081 30.462 30.300 0.135 0.000 0.864 151 R HN 0.171 nan 8.270 nan 0.000 0.440 152 I N -0.957 119.622 120.570 0.015 0.000 2.867 152 I HA 0.155 4.325 4.170 -0.000 0.000 0.265 152 I C 1.588 177.699 176.117 -0.011 0.000 1.162 152 I CA 1.510 62.811 61.300 0.001 0.000 1.471 152 I CB -0.170 37.828 38.000 -0.004 0.000 1.123 152 I HN 0.563 nan 8.210 nan 0.000 0.440 153 G N 1.999 110.793 108.800 -0.010 0.000 2.179 153 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 153 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 153 G C 0.152 175.054 174.900 0.004 0.000 0.990 153 G CA 0.331 45.420 45.100 -0.018 0.000 0.646 153 G HN 0.622 nan 8.290 nan 0.000 0.517 154 N N -1.651 117.057 118.700 0.014 0.000 3.046 154 N HA 0.597 5.336 4.740 -0.000 0.000 0.243 154 N C -1.214 174.305 175.510 0.016 0.000 1.452 154 N CA -0.720 52.349 53.050 0.032 0.000 0.882 154 N CB 1.310 39.791 38.487 -0.009 0.000 1.425 154 N HN 0.339 nan 8.380 nan 0.000 0.517 155 Q N 0.167 119.983 119.800 0.028 0.000 2.327 155 Q HA 0.654 4.994 4.340 -0.000 0.000 0.265 155 Q C -2.000 173.904 176.000 -0.161 0.000 0.993 155 Q CA -0.806 54.936 55.803 -0.101 0.000 0.885 155 Q CB 2.109 30.794 28.738 -0.089 0.000 1.379 155 Q HN 0.922 nan 8.270 nan 0.000 0.408 156 A N 2.969 125.624 122.820 -0.275 0.000 2.303 156 A HA 0.902 5.222 4.320 -0.000 0.000 0.317 156 A C -1.373 175.952 177.584 -0.432 0.000 1.149 156 A CA -0.179 51.810 52.037 -0.081 0.000 0.822 156 A CB 0.489 19.613 19.000 0.207 0.000 1.131 156 A HN 0.576 nan 8.150 nan 0.000 0.493 157 F N -0.273 119.775 119.950 0.164 0.000 2.643 157 F HA 0.493 5.020 4.527 -0.000 0.000 0.314 157 F C -0.427 175.434 175.800 0.101 0.000 1.096 157 F CA -0.802 57.285 58.000 0.146 0.000 0.953 157 F CB 1.642 40.787 39.000 0.242 0.000 1.345 157 F HN 0.349 nan 8.300 nan 0.000 0.468 158 L N 1.856 123.257 121.223 0.297 0.000 2.319 158 L HA 0.224 4.564 4.340 -0.000 0.000 0.280 158 L C 1.495 178.519 176.870 0.256 0.000 1.099 158 L CA 0.499 55.442 54.840 0.171 0.000 0.828 158 L CB 1.004 43.135 42.059 0.120 0.000 1.150 158 L HN 0.764 nan 8.230 nan 0.000 0.442 159 Q N 2.062 121.958 119.800 0.161 0.000 2.173 159 Q HA -0.257 4.083 4.340 -0.000 0.000 0.208 159 Q C 1.411 177.524 176.000 0.188 0.000 0.989 159 Q CA 2.037 57.952 55.803 0.187 0.000 0.872 159 Q CB 0.131 28.970 28.738 0.169 0.000 0.909 159 Q HN 0.759 nan 8.270 nan 0.000 0.420 160 E N -0.541 119.766 120.200 0.178 0.000 2.274 160 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 160 E C 1.438 178.176 176.600 0.229 0.000 0.996 160 E CA 0.464 56.964 56.400 0.166 0.000 0.840 160 E CB -0.074 29.705 29.700 0.131 0.000 0.772 160 E HN 0.437 nan 8.360 nan 0.000 0.491 161 F N 0.658 120.685 119.950 0.129 0.000 2.512 161 F HA -0.074 4.453 4.527 -0.000 0.000 0.296 161 F C 1.755 177.690 175.800 0.225 0.000 1.110 161 F CA 1.168 59.274 58.000 0.177 0.000 1.446 161 F CB 0.373 39.491 39.000 0.197 0.000 1.092 161 F HN -0.031 nan 8.300 nan 0.000 0.554 162 V N -2.607 117.368 119.914 0.102 0.000 3.548 162 V HA 0.373 4.493 4.120 -0.000 0.000 0.279 162 V C -0.032 176.090 176.094 0.046 0.000 1.446 162 V CA -0.169 62.122 62.300 -0.015 0.000 1.023 162 V CB -0.090 31.635 31.823 -0.164 0.000 0.820 162 V HN -0.016 nan 8.190 nan 0.000 0.438 163 L N 1.541 122.808 121.223 0.074 0.000 2.408 163 L HA 0.675 5.015 4.340 -0.000 0.000 0.268 163 L C -2.570 174.332 176.870 0.053 0.000 0.986 163 L CA -1.745 53.133 54.840 0.064 0.000 0.820 163 L CB 2.623 44.733 42.059 0.086 0.000 1.303 163 L HN -0.005 nan 8.230 nan 0.000 0.411 164 P HA 0.178 nan 4.420 nan 0.000 0.273 164 P C -2.560 174.757 177.300 0.029 0.000 1.250 164 P CA -1.081 62.028 63.100 0.016 0.000 0.793 164 P CB -0.297 31.400 31.700 -0.004 0.000 1.011 165 P HA 0.087 nan 4.420 nan 0.000 0.260 165 P C -0.762 176.554 177.300 0.026 0.000 1.207 165 P CA 0.660 63.777 63.100 0.029 0.000 0.780 165 P CB 0.105 31.817 31.700 0.020 0.000 0.789 166 V N 3.367 123.303 119.914 0.037 0.000 3.114 166 V HA 0.426 4.546 4.120 -0.000 0.000 0.308 166 V C -1.364 174.755 176.094 0.041 0.000 1.168 166 V CA -0.813 61.505 62.300 0.031 0.000 1.015 166 V CB 2.792 34.632 31.823 0.028 0.000 1.050 166 V HN 0.127 nan 8.190 nan 0.000 0.433 167 Q N 3.604 123.423 119.800 0.032 0.000 2.360 167 Q HA 0.596 4.936 4.340 -0.000 0.000 0.254 167 Q C -1.169 174.860 176.000 0.048 0.000 0.975 167 Q CA 0.175 56.001 55.803 0.038 0.000 0.912 167 Q CB 0.796 29.551 28.738 0.027 0.000 1.212 167 Q HN 0.724 nan 8.270 nan 0.000 0.452 168 L N 4.369 125.634 121.223 0.070 0.000 2.304 168 L HA 0.665 5.004 4.340 -0.000 0.000 0.268 168 L C -1.844 175.093 176.870 0.111 0.000 1.010 168 L CA -2.342 52.555 54.840 0.096 0.000 0.813 168 L CB 1.413 43.557 42.059 0.143 0.000 1.315 168 L HN 0.525 nan 8.230 nan 0.000 0.445 169 P HA 0.027 nan 4.420 nan 0.000 0.270 169 P C -0.122 177.185 177.300 0.011 0.000 1.223 169 P CA -0.273 62.932 63.100 0.175 0.000 0.785 169 P CB 0.560 32.447 31.700 0.312 0.000 0.923 170 Q N 0.289 120.037 119.800 -0.087 0.000 2.119 170 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 170 Q C -0.430 175.073 176.000 -0.828 0.000 0.972 170 Q CA 1.482 57.038 55.803 -0.412 0.000 0.847 170 Q CB 0.041 28.611 28.738 -0.280 0.000 0.903 170 Q HN 0.495 nan 8.270 nan 0.000 0.433 171 Y N -1.025 119.146 120.300 -0.214 0.000 2.545 171 Y HA 0.490 5.040 4.550 0.000 0.000 0.348 171 Y C -0.670 175.117 175.900 -0.189 0.000 1.002 171 Y CA -1.352 56.586 58.100 -0.270 0.000 1.039 171 Y CB 1.790 40.189 38.460 -0.101 0.000 1.271 171 Y HN 0.100 nan 8.280 nan 0.000 0.467 172 F N -2.411 117.506 119.950 -0.055 0.000 2.829 172 F HA 0.650 5.177 4.527 -0.000 0.000 0.319 172 F C -1.392 174.229 175.800 -0.298 0.000 1.153 172 F CA -1.378 56.408 58.000 -0.358 0.000 0.912 172 F CB 1.155 39.547 39.000 -1.014 0.000 1.292 172 F HN 0.249 nan 8.300 nan 0.000 0.447 173 T N 2.472 117.038 114.554 0.020 0.000 3.201 173 T HA 0.442 4.792 4.350 -0.000 0.000 0.338 173 T C -1.074 173.765 174.700 0.232 0.000 1.095 173 T CA -0.218 61.960 62.100 0.131 0.000 1.426 173 T CB -0.285 68.646 68.868 0.105 0.000 0.956 173 T HN 0.548 nan 8.240 nan 0.000 0.551 174 F N 0.913 121.014 119.950 0.251 0.000 2.380 174 F HA 0.458 4.984 4.527 -0.000 0.000 0.321 174 F C 0.953 176.810 175.800 0.094 0.000 1.103 174 F CA -1.225 56.834 58.000 0.099 0.000 1.067 174 F CB 0.869 39.849 39.000 -0.034 0.000 1.265 174 F HN 0.207 nan 8.300 nan 0.000 0.517 175 D N 1.576 122.142 120.400 0.277 0.000 2.210 175 D HA 0.384 5.024 4.640 -0.000 0.000 0.249 175 D C -0.571 175.812 176.300 0.139 0.000 1.062 175 D CA -0.155 53.948 54.000 0.172 0.000 0.891 175 D CB 1.588 42.456 40.800 0.112 0.000 1.186 175 D HN 0.230 nan 8.370 nan 0.000 0.432 176 L N 1.873 123.183 121.223 0.144 0.000 2.307 176 L HA 0.392 4.732 4.340 -0.000 0.000 0.282 176 L C 0.905 177.828 176.870 0.088 0.000 1.051 176 L CA -0.308 54.599 54.840 0.111 0.000 0.804 176 L CB 1.541 43.675 42.059 0.125 0.000 1.197 176 L HN 0.456 nan 8.230 nan 0.000 0.431 177 T N -0.710 113.872 114.554 0.048 0.000 2.742 177 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 177 T C 0.109 174.821 174.700 0.019 0.000 1.025 177 T CA -0.352 61.770 62.100 0.037 0.000 1.020 177 T CB 1.629 70.509 68.868 0.020 0.000 1.317 177 T HN 0.875 nan 8.240 nan 0.000 0.538 178 A N 0.730 123.560 122.820 0.016 0.000 2.251 178 A HA -0.051 4.269 4.320 -0.000 0.000 0.283 178 A C 0.148 177.732 177.584 0.000 0.000 1.415 178 A CA 0.161 52.202 52.037 0.007 0.000 0.742 178 A CB -2.347 16.652 19.000 -0.001 0.000 1.151 178 A HN 0.820 nan 8.150 nan 0.000 0.354 179 L N 1.253 122.479 121.223 0.005 0.000 2.315 179 L HA 0.363 4.703 4.340 -0.000 0.000 0.283 179 L C 0.751 177.616 176.870 -0.008 0.000 1.089 179 L CA 0.164 54.997 54.840 -0.012 0.000 0.833 179 L CB 0.995 43.056 42.059 0.004 0.000 1.170 179 L HN 0.594 nan 8.230 nan 0.000 0.442 180 K N 4.311 124.700 120.400 -0.018 0.000 2.394 180 K HA 0.347 4.667 4.320 -0.000 0.000 0.260 180 K C -1.200 175.390 176.600 -0.015 0.000 0.967 180 K CA -0.873 55.408 56.287 -0.009 0.000 0.855 180 K CB 1.597 34.094 32.500 -0.004 0.000 1.101 180 K HN 0.341 nan 8.250 nan 0.000 0.433 181 L N 7.253 128.471 121.223 -0.009 0.000 2.268 181 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 181 L C -0.925 175.921 176.870 -0.039 0.000 1.064 181 L CA -0.051 54.784 54.840 -0.008 0.000 0.824 181 L CB 0.342 42.418 42.059 0.028 0.000 1.202 181 L HN 0.555 nan 8.230 nan 0.000 0.433 182 I N 4.627 125.172 120.570 -0.041 0.000 2.304 182 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 182 I C 0.414 176.449 176.117 -0.137 0.000 1.018 182 I CA -0.334 60.930 61.300 -0.061 0.000 1.260 182 I CB 1.327 39.332 38.000 0.007 0.000 1.390 182 I HN 0.620 nan 8.210 nan 0.000 0.475 183 T N 4.047 118.455 114.554 -0.243 0.000 2.885 183 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 183 T C -0.710 173.819 174.700 -0.286 0.000 1.019 183 T CA -0.628 61.217 62.100 -0.425 0.000 1.010 183 T CB 1.714 70.088 68.868 -0.823 0.000 1.022 183 T HN 0.606 nan 8.240 nan 0.000 0.466 184 Q N 3.427 123.075 119.800 -0.254 0.000 2.304 184 Q HA 0.475 4.815 4.340 -0.000 0.000 0.270 184 Q C -2.736 173.177 176.000 -0.145 0.000 1.035 184 Q CA -2.133 53.581 55.803 -0.148 0.000 0.781 184 Q CB 2.759 31.463 28.738 -0.056 0.000 1.261 184 Q HN 0.558 nan 8.270 nan 0.000 0.444 185 P HA 0.161 nan 4.420 nan 0.000 0.278 185 P C -0.901 176.393 177.300 -0.011 0.000 1.238 185 P CA -0.229 62.822 63.100 -0.083 0.000 0.794 185 P CB 1.212 32.869 31.700 -0.070 0.000 0.955 186 L N 4.249 125.492 121.223 0.033 0.000 2.307 186 L HA 0.411 4.751 4.340 -0.000 0.000 0.284 186 L C -1.954 174.945 176.870 0.049 0.000 1.023 186 L CA -2.321 52.548 54.840 0.048 0.000 0.810 186 L CB 1.130 43.232 42.059 0.072 0.000 1.231 186 L HN 0.226 nan 8.230 nan 0.000 0.423 187 P HA 0.061 nan 4.420 nan 0.000 0.268 187 P C -0.497 176.826 177.300 0.039 0.000 1.204 187 P CA -0.358 62.763 63.100 0.035 0.000 0.768 187 P CB 0.683 32.399 31.700 0.028 0.000 0.842 188 A N 3.784 126.627 122.820 0.038 0.000 2.639 188 A HA 0.393 4.713 4.320 -0.000 0.000 0.295 188 A C 0.895 178.497 177.584 0.031 0.000 1.443 188 A CA 0.053 52.112 52.037 0.037 0.000 1.117 188 A CB -1.455 17.566 19.000 0.034 0.000 1.098 188 A HN 0.725 nan 8.150 nan 0.000 0.552 189 A N 3.927 126.766 122.820 0.032 0.000 2.422 189 A HA 0.299 4.619 4.320 -0.000 0.000 0.299 189 A C 1.060 178.656 177.584 0.021 0.000 0.872 189 A CA 1.484 53.537 52.037 0.026 0.000 1.207 189 A CB -1.281 17.735 19.000 0.026 0.000 0.708 189 A HN 2.360 nan 8.150 nan 0.000 0.356 190 T N -2.306 112.259 114.554 0.019 0.000 0.541 190 T HA 0.321 4.671 4.350 -0.000 0.000 0.774 190 T C 0.049 174.758 174.700 0.015 0.000 0.992 190 T CA 0.816 62.925 62.100 0.016 0.000 4.077 190 T CB -1.312 67.565 68.868 0.014 0.000 2.303 190 T HN 2.693 nan 8.240 nan 0.000 0.398 191 W N 0.000 121.308 121.300 0.013 0.000 2.388 191 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 191 W CA 0.000 nan 57.345 nan 0.000 1.226 191 W CB 0.000 nan 29.460 nan 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535