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 1mb8_1_A DATA FIRST_RESID 56 DATA SEQUENCE SHMAVIRIAD ERDRVQKKTF TKWVNKHLIE AQRHISDLYE DLRDGHNLIS DATA SEQUENCE LLEVLSGDSL PREKGRMRFH KLQNVQIALD YLRHRQVKLV NIRNDDIADG DATA SEQUENCE NPKLTLGLIW TIILHFQISD IQVSGQSEDM TAKEKLLLWS QRMVEGYQGL DATA SEQUENCE RCDNFTSSWR DGRLFNAIIH RHKPLLIDMN KVYRQTNLEN LDQAFSVAER DATA SEQUENCE DLGVTRLLDP EDVDVPQPDE KSIITYVSSL YDAMPRVP 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.642 174.600 0.070 0.000 1.055 56 S CA 0.000 58.231 58.200 0.052 0.000 1.107 56 S CB 0.000 63.219 63.200 0.032 0.000 0.593 57 H N 3.479 122.550 119.070 0.002 0.000 2.456 57 H HA 0.147 4.704 4.556 0.002 0.000 0.296 57 H C 1.532 176.861 175.328 0.001 0.000 1.079 57 H CA 2.592 58.641 56.048 0.001 0.000 1.322 57 H CB -0.071 29.691 29.762 0.001 0.000 1.388 57 H HN 0.656 nan 8.280 nan 0.000 0.538 58 M N -0.598 118.997 119.600 -0.008 0.000 2.229 58 M HA -0.027 4.454 4.480 0.002 0.000 0.264 58 M C 2.538 178.793 176.300 -0.075 0.000 1.063 58 M CA 1.382 56.651 55.300 -0.053 0.000 1.114 58 M CB -0.009 32.591 32.600 0.000 0.000 1.387 58 M HN 0.419 nan 8.290 nan 0.000 0.420 59 A N -0.508 122.282 122.820 -0.051 0.000 1.872 59 A HA -0.067 4.254 4.320 0.002 0.000 0.214 59 A C 2.262 179.805 177.584 -0.068 0.000 1.187 59 A CA 1.483 53.495 52.037 -0.043 0.000 0.614 59 A CB -0.974 18.016 19.000 -0.018 0.000 0.826 59 A HN 0.247 nan 8.150 nan 0.000 0.442 60 V N 1.062 120.918 119.914 -0.096 0.000 2.343 60 V HA -0.256 3.865 4.120 0.002 0.000 0.247 60 V C 2.468 178.474 176.094 -0.147 0.000 1.051 60 V CA 1.840 64.075 62.300 -0.109 0.000 1.036 60 V CB -0.749 31.009 31.823 -0.108 0.000 0.654 60 V HN 0.723 nan 8.190 nan 0.000 0.451 61 I N 0.545 120.971 120.570 -0.239 0.000 2.286 61 I HA -0.255 3.916 4.170 0.002 0.000 0.248 61 I C 2.531 178.585 176.117 -0.104 0.000 1.115 61 I CA 2.044 63.227 61.300 -0.196 0.000 1.392 61 I CB -0.712 37.144 38.000 -0.240 0.000 1.065 61 I HN 0.301 nan 8.210 nan 0.000 0.418 62 R N 1.072 121.520 120.500 -0.087 0.000 2.083 62 R HA -0.173 4.168 4.340 0.002 0.000 0.237 62 R C 2.419 178.694 176.300 -0.042 0.000 1.137 62 R CA 2.360 58.429 56.100 -0.051 0.000 0.951 62 R CB -0.348 29.928 30.300 -0.040 0.000 0.851 62 R HN 0.481 nan 8.270 nan 0.000 0.434 63 I N 0.562 121.106 120.570 -0.044 0.000 2.252 63 I HA -0.199 3.972 4.170 0.002 0.000 0.245 63 I C 2.623 178.718 176.117 -0.037 0.000 1.102 63 I CA 1.155 62.436 61.300 -0.032 0.000 1.385 63 I CB -0.437 37.548 38.000 -0.026 0.000 1.064 63 I HN 0.285 nan 8.210 nan 0.000 0.414 64 A N 0.687 123.478 122.820 -0.048 0.000 1.902 64 A HA -0.227 4.094 4.320 0.002 0.000 0.217 64 A C 1.976 179.534 177.584 -0.043 0.000 1.181 64 A CA 2.005 54.014 52.037 -0.047 0.000 0.623 64 A CB -0.564 18.404 19.000 -0.053 0.000 0.818 64 A HN 0.330 nan 8.150 nan 0.000 0.443 65 D N -0.323 120.053 120.400 -0.040 0.000 2.144 65 D HA -0.112 4.529 4.640 0.002 0.000 0.199 65 D C 1.901 178.185 176.300 -0.027 0.000 0.984 65 D CA 1.051 55.034 54.000 -0.028 0.000 0.834 65 D CB -0.235 40.551 40.800 -0.024 0.000 0.955 65 D HN 0.389 nan 8.370 nan 0.000 0.465 66 E N 0.684 120.867 120.200 -0.029 0.000 2.110 66 E HA -0.096 4.255 4.350 0.002 0.000 0.193 66 E C 2.189 178.766 176.600 -0.039 0.000 0.988 66 E CA 0.505 56.888 56.400 -0.028 0.000 0.804 66 E CB -0.073 29.615 29.700 -0.020 0.000 0.745 66 E HN 0.343 nan 8.360 nan 0.000 0.458 67 R N 0.504 120.978 120.500 -0.044 0.000 2.096 67 R HA -0.122 4.219 4.340 0.002 0.000 0.235 67 R C 1.851 178.096 176.300 -0.092 0.000 1.127 67 R CA 1.346 57.408 56.100 -0.063 0.000 0.968 67 R CB -0.149 30.114 30.300 -0.061 0.000 0.861 67 R HN 0.107 nan 8.270 nan 0.000 0.440 68 D N -0.089 120.267 120.400 -0.073 0.000 2.144 68 D HA -0.120 4.521 4.640 0.002 0.000 0.200 68 D C 1.923 178.181 176.300 -0.070 0.000 0.978 68 D CA 0.877 54.834 54.000 -0.071 0.000 0.833 68 D CB 0.012 40.797 40.800 -0.024 0.000 0.961 68 D HN 0.097 nan 8.370 nan 0.000 0.470 69 R N 0.364 120.833 120.500 -0.052 0.000 2.081 69 R HA -0.116 4.225 4.340 0.002 0.000 0.235 69 R C 1.766 178.015 176.300 -0.086 0.000 1.131 69 R CA 1.127 57.194 56.100 -0.054 0.000 0.960 69 R CB -0.294 29.985 30.300 -0.036 0.000 0.856 69 R HN 0.070 nan 8.270 nan 0.000 0.436 70 V N 1.062 120.920 119.914 -0.093 0.000 2.358 70 V HA -0.221 3.900 4.120 0.002 0.000 0.246 70 V C 2.494 178.478 176.094 -0.184 0.000 1.047 70 V CA 2.008 64.243 62.300 -0.109 0.000 1.035 70 V CB -0.574 31.198 31.823 -0.085 0.000 0.658 70 V HN 0.469 nan 8.190 nan 0.000 0.452 71 Q N 0.107 119.750 119.800 -0.262 0.000 2.084 71 Q HA -0.262 4.079 4.340 0.002 0.000 0.202 71 Q C 2.397 178.073 176.000 -0.540 0.000 0.978 71 Q CA 1.999 57.491 55.803 -0.518 0.000 0.844 71 Q CB -0.103 28.302 28.738 -0.554 0.000 0.898 71 Q HN 0.612 nan 8.270 nan 0.000 0.426 72 K N 0.599 120.830 120.400 -0.282 0.000 2.026 72 K HA -0.215 4.106 4.320 0.002 0.000 0.208 72 K C 2.152 178.676 176.600 -0.126 0.000 1.048 72 K CA 1.525 57.701 56.287 -0.185 0.000 0.929 72 K CB -0.107 32.279 32.500 -0.191 0.000 0.713 72 K HN 0.006 nan 8.250 nan 0.000 0.439 73 K N -0.043 120.287 120.400 -0.118 0.000 2.032 73 K HA -0.135 4.186 4.320 0.002 0.000 0.209 73 K C 1.833 178.427 176.600 -0.010 0.000 1.048 73 K CA 1.993 58.241 56.287 -0.064 0.000 0.927 73 K CB -0.146 32.315 32.500 -0.064 0.000 0.712 73 K HN 0.175 nan 8.250 nan 0.000 0.441 74 T N 1.166 115.698 114.554 -0.036 0.000 2.674 74 T HA -0.117 4.234 4.350 0.002 0.000 0.265 74 T C 1.614 176.501 174.700 0.310 0.000 1.039 74 T CA 1.376 63.518 62.100 0.070 0.000 1.150 74 T CB -0.301 68.562 68.868 -0.008 0.000 0.864 74 T HN 0.123 nan 8.240 nan 0.000 0.427 75 F N 1.915 121.921 119.950 0.092 0.000 2.216 75 F HA -0.060 4.468 4.527 0.002 0.000 0.300 75 F C 2.808 178.727 175.800 0.198 0.000 1.085 75 F CA 0.573 58.672 58.000 0.165 0.000 1.326 75 F CB -1.856 37.215 39.000 0.118 0.000 1.027 75 F HN 0.157 nan 8.300 nan 0.000 0.497 76 T N -0.109 114.610 114.554 0.275 0.000 2.746 76 T HA -0.182 4.169 4.350 0.002 0.000 0.267 76 T C 2.016 176.785 174.700 0.115 0.000 1.039 76 T CA 1.442 63.618 62.100 0.126 0.000 1.142 76 T CB -0.133 68.739 68.868 0.007 0.000 0.866 76 T HN 0.190 nan 8.240 nan 0.000 0.444 77 K N -0.286 120.201 120.400 0.146 0.000 2.097 77 K HA -0.071 4.250 4.320 0.002 0.000 0.205 77 K C 1.983 178.694 176.600 0.185 0.000 1.050 77 K CA 1.087 57.450 56.287 0.126 0.000 0.938 77 K CB -0.169 32.397 32.500 0.110 0.000 0.718 77 K HN 0.391 nan 8.250 nan 0.000 0.442 78 W N 1.095 122.470 121.300 0.124 0.000 2.355 78 W HA -0.205 4.456 4.660 0.002 0.000 0.309 78 W C 1.636 178.283 176.519 0.213 0.000 1.206 78 W CA 1.108 58.556 57.345 0.171 0.000 1.284 78 W CB -0.249 29.315 29.460 0.172 0.000 1.145 78 W HN -0.258 nan 8.180 nan 0.000 0.502 79 V N 1.521 121.594 119.914 0.265 0.000 2.295 79 V HA -0.354 3.767 4.120 0.002 0.000 0.246 79 V C 2.232 178.290 176.094 -0.061 0.000 1.049 79 V CA 2.274 64.599 62.300 0.042 0.000 1.024 79 V CB -1.068 30.840 31.823 0.143 0.000 0.648 79 V HN 0.222 nan 8.190 nan 0.000 0.447 80 N N 0.188 118.869 118.700 -0.033 0.000 2.223 80 N HA -0.184 4.557 4.740 0.002 0.000 0.185 80 N C 1.873 177.329 175.510 -0.089 0.000 1.016 80 N CA 1.279 54.297 53.050 -0.053 0.000 0.863 80 N CB -0.362 38.104 38.487 -0.036 0.000 0.983 80 N HN 0.486 nan 8.380 nan 0.000 0.429 81 K N 0.472 120.780 120.400 -0.154 0.000 2.063 81 K HA -0.168 4.153 4.320 0.002 0.000 0.208 81 K C 1.312 177.626 176.600 -0.476 0.000 1.048 81 K CA 1.464 57.568 56.287 -0.304 0.000 0.928 81 K CB -0.053 32.210 32.500 -0.394 0.000 0.713 81 K HN 0.328 nan 8.250 nan 0.000 0.442 82 H N -0.271 118.569 119.070 -0.383 0.000 2.415 82 H HA -0.010 4.547 4.556 0.001 0.000 0.297 82 H C 1.756 176.939 175.328 -0.243 0.000 1.048 82 H CA 0.753 56.581 56.048 -0.368 0.000 1.365 82 H CB -0.007 29.413 29.762 -0.570 0.000 1.421 82 H HN 0.026 nan 8.280 nan 0.000 0.533 83 L N 0.683 121.847 121.223 -0.099 0.000 2.043 83 L HA -0.097 4.244 4.340 0.002 0.000 0.212 83 L C 0.782 177.612 176.870 -0.067 0.000 1.075 83 L CA 1.097 55.893 54.840 -0.073 0.000 0.752 83 L CB -0.483 41.545 42.059 -0.053 0.000 0.891 83 L HN 0.283 nan 8.230 nan 0.000 0.432 84 I N 1.081 121.607 120.570 -0.073 0.000 2.576 84 I HA -0.105 4.066 4.170 0.002 0.000 0.288 84 I C 1.550 177.620 176.117 -0.077 0.000 1.126 84 I CA 0.071 61.334 61.300 -0.061 0.000 1.362 84 I CB 0.195 38.162 38.000 -0.055 0.000 1.419 84 I HN 0.441 nan 8.210 nan 0.000 0.533 85 E N 5.443 125.623 120.200 -0.034 0.000 2.444 85 E HA -0.280 4.071 4.350 0.002 0.000 0.205 85 E C 1.260 177.837 176.600 -0.038 0.000 1.054 85 E CA 1.326 57.704 56.400 -0.037 0.000 0.873 85 E CB -0.082 29.591 29.700 -0.044 0.000 0.793 85 E HN 0.757 nan 8.360 nan 0.000 0.549 86 A N 0.591 123.390 122.820 -0.035 0.000 2.220 86 A HA 0.027 4.348 4.320 0.002 0.000 0.211 86 A C 1.403 178.972 177.584 -0.026 0.000 1.176 86 A CA -0.098 51.920 52.037 -0.031 0.000 0.834 86 A CB 0.075 19.054 19.000 -0.034 0.000 0.868 86 A HN 0.226 nan 8.150 nan 0.000 0.488 87 Q N 1.196 120.980 119.800 -0.026 0.000 2.903 87 Q HA 0.096 4.437 4.340 0.002 0.000 0.295 87 Q C -0.242 175.758 176.000 0.000 0.000 1.157 87 Q CA -0.070 55.721 55.803 -0.021 0.000 0.930 87 Q CB -0.182 28.541 28.738 -0.025 0.000 1.571 87 Q HN 0.516 nan 8.270 nan 0.000 0.440 88 R N -0.167 120.336 120.500 0.006 0.000 2.637 88 R HA 0.253 4.594 4.340 0.002 0.000 0.269 88 R C -0.324 176.019 176.300 0.072 0.000 1.089 88 R CA -0.472 55.648 56.100 0.032 0.000 1.177 88 R CB 0.492 30.802 30.300 0.017 0.000 1.091 88 R HN 0.234 nan 8.270 nan 0.000 0.540 89 H N 0.974 120.034 119.070 -0.016 0.000 2.481 89 H HA 0.262 4.819 4.556 0.001 0.000 0.333 89 H C -0.584 174.743 175.328 -0.002 0.000 1.066 89 H CA -0.641 55.399 56.048 -0.012 0.000 1.209 89 H CB 0.738 30.491 29.762 -0.015 0.000 1.445 89 H HN 0.282 nan 8.280 nan 0.000 0.488 90 I N 4.369 124.682 120.570 -0.429 0.000 2.416 90 I HA 0.002 4.172 4.170 0.002 0.000 0.288 90 I C 1.203 177.118 176.117 -0.338 0.000 1.051 90 I CA 0.429 61.566 61.300 -0.271 0.000 1.375 90 I CB 1.151 39.040 38.000 -0.186 0.000 1.407 90 I HN 0.713 nan 8.210 nan 0.000 0.516 91 S N 4.215 119.847 115.700 -0.114 0.000 2.444 91 S HA 0.039 4.510 4.470 0.002 0.000 0.223 91 S C 0.487 175.051 174.600 -0.060 0.000 1.054 91 S CA 0.405 58.582 58.200 -0.038 0.000 0.947 91 S CB 0.294 63.514 63.200 0.032 0.000 0.850 91 S HN 0.720 nan 8.310 nan 0.000 0.527 92 D N 1.154 121.522 120.400 -0.053 0.000 2.469 92 D HA 0.220 4.861 4.640 0.002 0.000 0.251 92 D C 0.545 176.801 176.300 -0.073 0.000 1.173 92 D CA -0.395 53.557 54.000 -0.079 0.000 0.882 92 D CB 1.531 42.316 40.800 -0.025 0.000 1.129 92 D HN 0.226 nan 8.370 nan 0.000 0.549 93 L N 4.610 125.738 121.223 -0.157 0.000 2.263 93 L HA -0.135 4.206 4.340 0.002 0.000 0.216 93 L C 1.170 178.112 176.870 0.121 0.000 1.111 93 L CA 1.691 56.494 54.840 -0.062 0.000 0.773 93 L CB -0.539 41.453 42.059 -0.111 0.000 0.906 93 L HN 0.551 nan 8.230 nan 0.000 0.439 94 Y N -2.029 118.295 120.300 0.040 0.000 2.490 94 Y HA 0.068 4.619 4.550 0.001 0.000 0.281 94 Y C 1.831 177.750 175.900 0.031 0.000 1.174 94 Y CA -0.461 57.661 58.100 0.037 0.000 1.295 94 Y CB 0.372 38.850 38.460 0.030 0.000 1.062 94 Y HN 0.244 nan 8.280 nan 0.000 0.522 95 E N -0.729 119.567 120.200 0.160 0.000 2.475 95 E HA -0.011 4.340 4.350 0.002 0.000 0.205 95 E C 0.593 177.240 176.600 0.077 0.000 0.822 95 E CA 0.355 56.818 56.400 0.104 0.000 1.240 95 E CB 0.028 29.776 29.700 0.079 0.000 1.222 95 E HN 0.380 nan 8.360 nan 0.000 0.581 96 D N 0.814 121.251 120.400 0.062 0.000 2.352 96 D HA 0.055 4.696 4.640 0.002 0.000 0.232 96 D C 1.412 177.747 176.300 0.059 0.000 1.055 96 D CA 0.339 54.368 54.000 0.050 0.000 0.891 96 D CB 0.525 41.339 40.800 0.022 0.000 0.897 96 D HN 0.165 nan 8.370 nan 0.000 0.529 97 L N -0.596 120.670 121.223 0.072 0.000 2.781 97 L HA 0.212 4.553 4.340 0.002 0.000 0.245 97 L C 2.148 179.050 176.870 0.053 0.000 1.118 97 L CA -0.198 54.682 54.840 0.066 0.000 0.918 97 L CB 0.443 42.552 42.059 0.083 0.000 1.246 97 L HN -0.188 nan 8.230 nan 0.000 0.526 98 R N 1.393 121.929 120.500 0.060 0.000 2.113 98 R HA -0.218 4.123 4.340 0.002 0.000 0.244 98 R C 1.482 177.796 176.300 0.024 0.000 1.142 98 R CA 2.119 58.246 56.100 0.045 0.000 0.953 98 R CB -0.447 29.885 30.300 0.053 0.000 0.860 98 R HN 0.457 nan 8.270 nan 0.000 0.438 99 D N -1.264 119.157 120.400 0.035 0.000 2.363 99 D HA 0.032 4.673 4.640 0.002 0.000 0.226 99 D C 1.188 177.418 176.300 -0.116 0.000 1.020 99 D CA 0.860 54.867 54.000 0.010 0.000 0.892 99 D CB 0.178 41.049 40.800 0.118 0.000 0.900 99 D HN 0.359 nan 8.370 nan 0.000 0.531 100 G N 0.272 109.023 108.800 -0.082 0.000 2.267 100 G HA2 -0.411 3.550 3.960 0.002 0.000 0.257 100 G HA3 -0.411 3.550 3.960 0.002 0.000 0.257 100 G C 1.178 175.984 174.900 -0.158 0.000 0.998 100 G CA 0.508 45.527 45.100 -0.136 0.000 0.620 100 G HN 0.476 nan 8.290 nan 0.000 0.529 101 H N 0.633 119.696 119.070 -0.012 0.000 2.319 101 H HA -0.048 4.509 4.556 0.001 0.000 0.299 101 H C 2.600 177.915 175.328 -0.023 0.000 1.092 101 H CA 1.579 57.614 56.048 -0.021 0.000 1.302 101 H CB -0.189 29.561 29.762 -0.021 0.000 1.373 101 H HN 0.412 nan 8.280 nan 0.000 0.497 102 N N 0.839 119.600 118.700 0.103 0.000 2.244 102 N HA -0.091 4.650 4.740 0.002 0.000 0.183 102 N C 2.292 177.814 175.510 0.019 0.000 1.016 102 N CA 0.296 53.375 53.050 0.047 0.000 0.866 102 N CB -0.377 38.133 38.487 0.038 0.000 0.980 102 N HN 0.287 nan 8.380 nan 0.000 0.430 103 L N 0.743 121.977 121.223 0.018 0.000 2.012 103 L HA -0.114 4.227 4.340 0.002 0.000 0.210 103 L C 2.074 178.938 176.870 -0.011 0.000 1.073 103 L CA 1.002 55.849 54.840 0.012 0.000 0.748 103 L CB -0.220 41.846 42.059 0.012 0.000 0.891 103 L HN 0.112 nan 8.230 nan 0.000 0.431 104 I N -1.296 119.257 120.570 -0.028 0.000 2.252 104 I HA -0.281 3.890 4.170 0.002 0.000 0.245 104 I C 2.540 178.614 176.117 -0.072 0.000 1.102 104 I CA 1.069 62.335 61.300 -0.057 0.000 1.385 104 I CB -0.180 37.784 38.000 -0.060 0.000 1.064 104 I HN 0.167 nan 8.210 nan 0.000 0.414 105 S N 0.820 116.494 115.700 -0.042 0.000 2.368 105 S HA -0.168 4.303 4.470 0.002 0.000 0.225 105 S C 1.899 176.446 174.600 -0.089 0.000 1.030 105 S CA 1.206 59.372 58.200 -0.057 0.000 0.999 105 S CB -0.399 62.783 63.200 -0.029 0.000 0.844 105 S HN 0.318 nan 8.310 nan 0.000 0.459 106 L N 2.058 123.233 121.223 -0.080 0.000 2.017 106 L HA -0.018 4.323 4.340 0.002 0.000 0.208 106 L C 1.926 178.687 176.870 -0.183 0.000 1.073 106 L CA 1.694 56.463 54.840 -0.119 0.000 0.745 106 L CB -0.755 41.264 42.059 -0.068 0.000 0.894 106 L HN 0.280 nan 8.230 nan 0.000 0.432 107 L N -0.753 120.386 121.223 -0.140 0.000 2.083 107 L HA -0.186 4.155 4.340 0.002 0.000 0.209 107 L C 2.543 179.259 176.870 -0.256 0.000 1.083 107 L CA 1.381 56.116 54.840 -0.175 0.000 0.752 107 L CB -0.692 41.348 42.059 -0.031 0.000 0.899 107 L HN 0.373 nan 8.230 nan 0.000 0.433 108 E N -0.110 119.954 120.200 -0.225 0.000 2.031 108 E HA -0.199 4.152 4.350 0.002 0.000 0.193 108 E C 2.283 178.778 176.600 -0.175 0.000 0.994 108 E CA 1.487 57.762 56.400 -0.208 0.000 0.800 108 E CB -0.165 29.440 29.700 -0.158 0.000 0.752 108 E HN 0.268 nan 8.360 nan 0.000 0.447 109 V N 1.588 121.401 119.914 -0.167 0.000 2.343 109 V HA -0.251 3.870 4.120 0.002 0.000 0.247 109 V C 2.312 178.295 176.094 -0.184 0.000 1.051 109 V CA 1.492 63.704 62.300 -0.146 0.000 1.036 109 V CB -0.452 31.296 31.823 -0.125 0.000 0.654 109 V HN 0.249 nan 8.190 nan 0.000 0.451 110 L N 0.593 121.621 121.223 -0.325 0.000 2.156 110 L HA -0.077 4.264 4.340 0.002 0.000 0.208 110 L C 2.419 179.054 176.870 -0.390 0.000 1.095 110 L CA 1.691 56.233 54.840 -0.496 0.000 0.770 110 L CB -0.445 40.985 42.059 -1.048 0.000 0.914 110 L HN 0.551 nan 8.230 nan 0.000 0.439 111 S N -1.707 113.838 115.700 -0.257 0.000 2.502 111 S HA 0.210 4.681 4.470 0.002 0.000 0.215 111 S C 1.628 176.252 174.600 0.040 0.000 1.009 111 S CA 0.395 58.617 58.200 0.038 0.000 0.908 111 S CB 0.850 64.209 63.200 0.265 0.000 0.801 111 S HN 0.449 nan 8.310 nan 0.000 0.505 112 G N 1.201 109.978 108.800 -0.038 0.000 2.212 112 G HA2 -0.224 3.737 3.960 0.002 0.000 0.266 112 G HA3 -0.224 3.737 3.960 0.002 0.000 0.266 112 G C -0.350 174.534 174.900 -0.026 0.000 0.978 112 G CA 0.365 45.451 45.100 -0.024 0.000 0.632 112 G HN 0.563 nan 8.290 nan 0.000 0.537 113 D N 0.481 120.859 120.400 -0.037 0.000 2.302 113 D HA 0.530 5.171 4.640 0.002 0.000 0.248 113 D C 0.316 176.528 176.300 -0.147 0.000 1.094 113 D CA 0.408 54.369 54.000 -0.065 0.000 0.897 113 D CB 1.575 42.347 40.800 -0.045 0.000 1.200 113 D HN 0.150 nan 8.370 nan 0.000 0.429 114 S N 1.559 117.192 115.700 -0.111 0.000 2.525 114 S HA 0.593 5.064 4.470 0.002 0.000 0.278 114 S C -0.543 173.970 174.600 -0.144 0.000 1.234 114 S CA -0.638 57.494 58.200 -0.114 0.000 1.058 114 S CB 0.223 63.382 63.200 -0.068 0.000 0.983 114 S HN 0.284 nan 8.310 nan 0.000 0.495 115 L N 5.566 126.700 121.223 -0.148 0.000 2.354 115 L HA 0.628 4.969 4.340 0.002 0.000 0.264 115 L C -1.907 174.913 176.870 -0.083 0.000 1.008 115 L CA -2.064 52.692 54.840 -0.140 0.000 0.819 115 L CB 2.290 44.230 42.059 -0.198 0.000 1.339 115 L HN 0.560 nan 8.230 nan 0.000 0.420 116 P HA 0.431 nan 4.420 nan 0.000 0.277 116 P C -1.368 175.909 177.300 -0.037 0.000 1.271 116 P CA -0.614 62.461 63.100 -0.040 0.000 0.795 116 P CB 1.133 32.813 31.700 -0.033 0.000 1.101 117 R N -0.297 120.192 120.500 -0.018 0.000 2.626 117 R HA 0.324 4.665 4.340 0.002 0.000 0.274 117 R C -0.431 175.869 176.300 0.000 0.000 1.031 117 R CA -0.769 55.328 56.100 -0.005 0.000 0.898 117 R CB 1.826 32.173 30.300 0.079 0.000 1.222 117 R HN 0.440 nan 8.270 nan 0.000 0.455 118 E N 2.536 122.719 120.200 -0.028 0.000 2.331 118 E HA 0.060 4.411 4.350 0.002 0.000 0.272 118 E C 0.129 176.738 176.600 0.014 0.000 1.036 118 E CA -0.043 56.340 56.400 -0.028 0.000 0.864 118 E CB 1.366 31.033 29.700 -0.055 0.000 1.035 118 E HN 0.553 nan 8.360 nan 0.000 0.408 119 K N 0.569 120.935 120.400 -0.056 0.000 2.358 119 K HA 0.243 4.564 4.320 0.002 0.000 0.200 119 K C 0.821 177.328 176.600 -0.155 0.000 1.030 119 K CA -0.314 55.942 56.287 -0.051 0.000 1.097 119 K CB 0.614 33.084 32.500 -0.050 0.000 0.862 119 K HN 0.325 nan 8.250 nan 0.000 0.534 120 G N 1.518 110.075 108.800 -0.406 0.000 2.616 120 G HA2 0.146 4.107 3.960 0.002 0.000 0.268 120 G HA3 0.146 4.107 3.960 0.002 0.000 0.268 120 G C 0.092 174.864 174.900 -0.213 0.000 1.213 120 G CA -0.800 43.887 45.100 -0.689 0.000 0.926 120 G HN 0.279 nan 8.290 nan 0.000 0.523 121 R N -0.669 119.832 120.500 0.002 0.000 2.476 121 R HA 0.204 4.545 4.340 0.002 0.000 0.276 121 R C 0.693 177.123 176.300 0.217 0.000 0.941 121 R CA -0.329 55.843 56.100 0.120 0.000 1.088 121 R CB 0.287 30.630 30.300 0.072 0.000 1.216 121 R HN 0.383 nan 8.270 nan 0.000 0.533 122 M N 1.055 120.920 119.600 0.442 0.000 2.226 122 M HA 0.152 4.633 4.480 0.002 0.000 0.324 122 M C 1.581 177.979 176.300 0.163 0.000 1.112 122 M CA 0.224 55.690 55.300 0.277 0.000 1.176 122 M CB 0.740 33.488 32.600 0.246 0.000 1.430 122 M HN 0.004 nan 8.290 nan 0.000 0.462 123 R N 0.839 121.399 120.500 0.101 0.000 2.127 123 R HA -0.182 4.159 4.340 0.002 0.000 0.238 123 R C 1.925 178.249 176.300 0.039 0.000 1.134 123 R CA 1.801 57.940 56.100 0.064 0.000 0.975 123 R CB -0.261 30.073 30.300 0.057 0.000 0.865 123 R HN 0.716 nan 8.270 nan 0.000 0.447 124 F N 1.247 121.125 119.950 -0.119 0.000 2.120 124 F HA -0.274 4.254 4.527 0.002 0.000 0.300 124 F C 1.947 177.633 175.800 -0.190 0.000 1.095 124 F CA 1.806 59.690 58.000 -0.192 0.000 1.249 124 F CB -0.418 38.396 39.000 -0.310 0.000 0.995 124 F HN 0.127 nan 8.300 nan 0.000 0.480 125 H N 0.550 119.434 119.070 -0.309 0.000 2.395 125 H HA -0.042 4.515 4.556 0.002 0.000 0.299 125 H C 2.159 177.319 175.328 -0.279 0.000 1.070 125 H CA 1.529 57.339 56.048 -0.397 0.000 1.356 125 H CB -0.387 29.294 29.762 -0.135 0.000 1.401 125 H HN 0.367 nan 8.280 nan 0.000 0.524 126 K N 0.638 121.010 120.400 -0.047 0.000 2.026 126 K HA -0.067 4.254 4.320 0.002 0.000 0.208 126 K C 2.430 178.967 176.600 -0.106 0.000 1.048 126 K CA 0.842 57.090 56.287 -0.065 0.000 0.929 126 K CB -0.113 32.382 32.500 -0.009 0.000 0.713 126 K HN 0.128 nan 8.250 nan 0.000 0.439 127 L N 0.855 122.014 121.223 -0.107 0.000 2.083 127 L HA -0.225 4.116 4.340 0.002 0.000 0.209 127 L C 2.673 179.465 176.870 -0.131 0.000 1.083 127 L CA 1.117 55.903 54.840 -0.089 0.000 0.752 127 L CB -0.366 41.664 42.059 -0.047 0.000 0.899 127 L HN 0.171 nan 8.230 nan 0.000 0.433 128 Q N 0.227 119.884 119.800 -0.239 0.000 2.119 128 Q HA -0.172 4.169 4.340 0.002 0.000 0.201 128 Q C 1.976 177.874 176.000 -0.170 0.000 0.972 128 Q CA 1.533 57.191 55.803 -0.242 0.000 0.847 128 Q CB -0.134 28.337 28.738 -0.445 0.000 0.903 128 Q HN 0.318 nan 8.270 nan 0.000 0.433 129 N N -1.171 117.417 118.700 -0.186 0.000 2.120 129 N HA -0.117 4.624 4.740 0.002 0.000 0.188 129 N C 1.432 176.855 175.510 -0.144 0.000 1.024 129 N CA 1.259 54.194 53.050 -0.192 0.000 0.852 129 N CB -0.107 38.200 38.487 -0.300 0.000 1.003 129 N HN 0.096 nan 8.380 nan 0.000 0.424 130 V N 0.572 120.417 119.914 -0.115 0.000 2.343 130 V HA -0.205 3.916 4.120 0.002 0.000 0.247 130 V C 2.295 178.363 176.094 -0.043 0.000 1.051 130 V CA 1.644 63.904 62.300 -0.067 0.000 1.036 130 V CB -0.564 31.232 31.823 -0.046 0.000 0.654 130 V HN 0.448 nan 8.190 nan 0.000 0.451 131 Q N -0.627 119.144 119.800 -0.049 0.000 2.291 131 Q HA -0.137 4.204 4.340 0.002 0.000 0.205 131 Q C 2.149 178.142 176.000 -0.012 0.000 0.970 131 Q CA 1.299 57.087 55.803 -0.026 0.000 0.876 131 Q CB -0.095 28.626 28.738 -0.029 0.000 0.935 131 Q HN 0.654 nan 8.270 nan 0.000 0.455 132 I N 0.120 120.672 120.570 -0.030 0.000 2.202 132 I HA -0.266 3.905 4.170 0.002 0.000 0.242 132 I C 2.345 178.481 176.117 0.031 0.000 1.091 132 I CA 1.020 62.313 61.300 -0.012 0.000 1.368 132 I CB -0.384 37.589 38.000 -0.047 0.000 1.058 132 I HN 0.250 nan 8.210 nan 0.000 0.410 133 A N 0.965 123.795 122.820 0.016 0.000 1.873 133 A HA -0.132 4.189 4.320 0.002 0.000 0.215 133 A C 2.287 179.929 177.584 0.096 0.000 1.186 133 A CA 1.272 53.345 52.037 0.060 0.000 0.616 133 A CB -0.809 18.206 19.000 0.025 0.000 0.823 133 A HN 0.363 nan 8.150 nan 0.000 0.442 134 L N -0.541 120.711 121.223 0.048 0.000 2.083 134 L HA -0.170 4.171 4.340 0.002 0.000 0.209 134 L C 1.928 178.820 176.870 0.036 0.000 1.083 134 L CA 1.435 56.295 54.840 0.033 0.000 0.752 134 L CB -0.777 41.289 42.059 0.012 0.000 0.899 134 L HN 0.318 nan 8.230 nan 0.000 0.433 135 D N -0.823 119.607 120.400 0.051 0.000 2.178 135 D HA -0.204 4.437 4.640 0.002 0.000 0.202 135 D C 1.904 178.262 176.300 0.096 0.000 0.974 135 D CA 1.026 55.058 54.000 0.053 0.000 0.841 135 D CB -0.035 40.792 40.800 0.045 0.000 0.953 135 D HN 0.293 nan 8.370 nan 0.000 0.478 136 Y N 1.473 121.784 120.300 0.019 0.000 2.200 136 Y HA -0.108 4.443 4.550 0.001 0.000 0.290 136 Y C 2.157 178.094 175.900 0.063 0.000 1.137 136 Y CA 1.137 59.273 58.100 0.059 0.000 1.163 136 Y CB -0.446 38.043 38.460 0.049 0.000 0.988 136 Y HN -0.108 nan 8.280 nan 0.000 0.518 137 L N -0.211 120.977 121.223 -0.059 0.000 2.083 137 L HA -0.241 4.099 4.340 0.002 0.000 0.209 137 L C 2.587 179.297 176.870 -0.268 0.000 1.083 137 L CA 1.481 56.180 54.840 -0.236 0.000 0.752 137 L CB -0.464 41.517 42.059 -0.129 0.000 0.899 137 L HN 0.182 nan 8.230 nan 0.000 0.433 138 R N -1.094 119.324 120.500 -0.137 0.000 2.092 138 R HA -0.191 4.150 4.340 0.002 0.000 0.231 138 R C 2.291 178.522 176.300 -0.116 0.000 1.119 138 R CA 1.388 57.421 56.100 -0.111 0.000 0.970 138 R CB -0.557 29.715 30.300 -0.046 0.000 0.864 138 R HN 0.384 nan 8.270 nan 0.000 0.440 139 H N 1.040 119.996 119.070 -0.189 0.000 2.387 139 H HA -0.015 4.541 4.556 0.001 0.000 0.299 139 H C 1.551 176.738 175.328 -0.234 0.000 1.099 139 H CA 1.429 57.371 56.048 -0.177 0.000 1.315 139 H CB 0.113 29.778 29.762 -0.162 0.000 1.380 139 H HN -0.109 nan 8.280 nan 0.000 0.513 140 R N 0.372 120.588 120.500 -0.474 0.000 2.328 140 R HA -0.028 4.313 4.340 0.002 0.000 0.200 140 R C 0.099 176.198 176.300 -0.336 0.000 0.983 140 R CA 0.553 56.360 56.100 -0.489 0.000 1.062 140 R CB 0.166 30.106 30.300 -0.599 0.000 0.956 140 R HN 0.495 nan 8.270 nan 0.000 0.479 141 Q N -1.050 118.581 119.800 -0.282 0.000 2.494 141 Q HA -0.144 4.197 4.340 0.002 0.000 0.266 141 Q C -0.690 175.201 176.000 -0.181 0.000 1.053 141 Q CA 0.697 56.386 55.803 -0.191 0.000 1.029 141 Q CB -2.334 26.310 28.738 -0.156 0.000 1.423 141 Q HN 0.103 nan 8.270 nan 0.000 0.516 142 V N 1.291 121.054 119.914 -0.252 0.000 2.461 142 V HA 0.137 4.258 4.120 0.002 0.000 0.275 142 V C 0.912 176.913 176.094 -0.155 0.000 1.047 142 V CA -0.101 62.052 62.300 -0.244 0.000 0.955 142 V CB 1.292 32.873 31.823 -0.402 0.000 0.988 142 V HN 0.070 nan 8.190 nan 0.000 0.471 143 K N 5.770 126.104 120.400 -0.111 0.000 2.312 143 K HA 0.413 4.734 4.320 0.002 0.000 0.287 143 K C -0.686 175.876 176.600 -0.063 0.000 1.062 143 K CA -0.165 56.078 56.287 -0.073 0.000 0.934 143 K CB 0.698 33.167 32.500 -0.052 0.000 1.027 143 K HN 0.521 nan 8.250 nan 0.000 0.478 144 L N 4.096 125.289 121.223 -0.050 0.000 2.278 144 L HA 0.153 4.494 4.340 0.002 0.000 0.287 144 L C -0.174 176.689 176.870 -0.012 0.000 1.072 144 L CA -0.894 53.926 54.840 -0.033 0.000 0.819 144 L CB 1.137 43.179 42.059 -0.029 0.000 1.176 144 L HN 0.344 nan 8.230 nan 0.000 0.435 145 V N 4.795 124.710 119.914 0.002 0.000 2.381 145 V HA 0.042 4.162 4.120 0.002 0.000 0.257 145 V C 0.994 177.100 176.094 0.020 0.000 1.057 145 V CA -0.172 62.138 62.300 0.018 0.000 1.013 145 V CB -0.181 31.667 31.823 0.041 0.000 1.069 145 V HN 0.955 nan 8.190 nan 0.000 0.484 146 N N 2.276 120.983 118.700 0.013 0.000 2.713 146 N HA -0.216 4.525 4.740 0.002 0.000 0.251 146 N C -0.080 175.438 175.510 0.012 0.000 1.117 146 N CA 1.067 54.124 53.050 0.012 0.000 0.770 146 N CB -0.292 38.205 38.487 0.017 0.000 1.137 146 N HN 0.768 nan 8.380 nan 0.000 0.566 147 I N 0.528 121.105 120.570 0.011 0.000 2.378 147 I HA 0.316 4.487 4.170 0.002 0.000 0.291 147 I C -0.183 175.938 176.117 0.007 0.000 0.992 147 I CA -0.708 60.599 61.300 0.012 0.000 1.154 147 I CB 0.901 38.912 38.000 0.018 0.000 1.315 147 I HN -0.057 nan 8.210 nan 0.000 0.448 148 R N 5.168 125.672 120.500 0.006 0.000 2.668 148 R HA 0.401 4.742 4.340 0.002 0.000 0.279 148 R C 0.642 176.945 176.300 0.004 0.000 0.976 148 R CA -0.928 55.175 56.100 0.005 0.000 0.978 148 R CB 0.926 31.229 30.300 0.004 0.000 1.133 148 R HN 0.639 nan 8.270 nan 0.000 0.484 149 N N 1.595 120.296 118.700 0.002 0.000 2.037 149 N HA -0.214 4.527 4.740 0.002 0.000 0.196 149 N C 0.838 176.348 175.510 -0.000 0.000 1.034 149 N CA 1.656 54.705 53.050 -0.002 0.000 0.861 149 N CB -0.181 38.302 38.487 -0.007 0.000 1.039 149 N HN 0.554 nan 8.380 nan 0.000 0.427 150 D N 1.205 121.607 120.400 0.003 0.000 2.149 150 D HA -0.145 4.496 4.640 0.002 0.000 0.194 150 D C 1.270 177.572 176.300 0.004 0.000 1.001 150 D CA 0.996 55.000 54.000 0.005 0.000 0.849 150 D CB -0.344 40.460 40.800 0.007 0.000 0.939 150 D HN 0.323 nan 8.370 nan 0.000 0.449 151 D N 0.232 120.634 120.400 0.002 0.000 2.117 151 D HA -0.125 4.516 4.640 0.002 0.000 0.197 151 D C 2.163 178.465 176.300 0.003 0.000 0.987 151 D CA 0.483 54.482 54.000 -0.001 0.000 0.829 151 D CB -0.053 40.746 40.800 -0.001 0.000 0.961 151 D HN 0.227 nan 8.370 nan 0.000 0.460 152 I N 1.250 121.826 120.570 0.010 0.000 2.353 152 I HA -0.110 4.061 4.170 0.002 0.000 0.248 152 I C 2.475 178.604 176.117 0.020 0.000 1.119 152 I CA 0.419 61.732 61.300 0.021 0.000 1.417 152 I CB -1.243 36.770 38.000 0.022 0.000 1.078 152 I HN -0.138 nan 8.210 nan 0.000 0.421 153 A N 0.088 122.914 122.820 0.011 0.000 2.015 153 A HA -0.150 4.171 4.320 0.002 0.000 0.219 153 A C 1.632 179.228 177.584 0.019 0.000 1.163 153 A CA 1.404 53.449 52.037 0.012 0.000 0.646 153 A CB -0.368 18.635 19.000 0.005 0.000 0.806 153 A HN 0.317 nan 8.150 nan 0.000 0.448 154 D N -1.096 119.312 120.400 0.014 0.000 2.340 154 D HA 0.282 4.923 4.640 0.002 0.000 0.217 154 D C 1.144 177.450 176.300 0.010 0.000 1.081 154 D CA 0.875 54.882 54.000 0.012 0.000 0.842 154 D CB 0.048 40.851 40.800 0.004 0.000 0.934 154 D HN 0.498 nan 8.370 nan 0.000 0.511 155 G N 2.188 111.000 108.800 0.019 0.000 2.246 155 G HA2 -0.313 3.648 3.960 0.002 0.000 0.273 155 G HA3 -0.313 3.648 3.960 0.002 0.000 0.273 155 G C 0.241 175.103 174.900 -0.062 0.000 1.055 155 G CA -0.147 44.967 45.100 0.024 0.000 0.851 155 G HN 0.320 nan 8.290 nan 0.000 0.500 156 N N 0.571 119.231 118.700 -0.067 0.000 2.417 156 N HA 0.110 4.851 4.740 0.002 0.000 0.272 156 N C -0.290 175.079 175.510 -0.235 0.000 1.304 156 N CA -0.713 52.264 53.050 -0.122 0.000 0.906 156 N CB 0.891 39.340 38.487 -0.063 0.000 1.135 156 N HN 0.117 nan 8.380 nan 0.000 0.483 157 P HA -0.203 nan 4.420 nan 0.000 0.213 157 P C 1.200 178.309 177.300 -0.319 0.000 1.176 157 P CA 1.658 64.222 63.100 -0.894 0.000 0.919 157 P CB 0.296 31.455 31.700 -0.901 0.000 0.791 158 K N -0.581 119.716 120.400 -0.172 0.000 2.057 158 K HA -0.072 4.249 4.320 0.002 0.000 0.207 158 K C 2.172 178.779 176.600 0.012 0.000 1.049 158 K CA 1.308 57.568 56.287 -0.045 0.000 0.931 158 K CB -1.233 31.242 32.500 -0.040 0.000 0.714 158 K HN 0.259 nan 8.250 nan 0.000 0.440 159 L N 0.732 121.952 121.223 -0.005 0.000 2.217 159 L HA -0.099 4.242 4.340 0.002 0.000 0.211 159 L C 2.292 179.202 176.870 0.068 0.000 1.107 159 L CA 0.941 55.800 54.840 0.031 0.000 0.783 159 L CB -0.651 41.414 42.059 0.011 0.000 0.919 159 L HN 0.147 nan 8.230 nan 0.000 0.442 160 T N 0.336 114.931 114.554 0.069 0.000 2.777 160 T HA -0.097 4.254 4.350 0.002 0.000 0.266 160 T C 1.989 176.824 174.700 0.225 0.000 1.040 160 T CA 1.103 63.287 62.100 0.140 0.000 1.141 160 T CB -0.135 68.842 68.868 0.182 0.000 0.868 160 T HN 0.182 nan 8.240 nan 0.000 0.444 161 L N 0.655 122.045 121.223 0.278 0.000 2.093 161 L HA 0.040 4.381 4.340 0.002 0.000 0.208 161 L C 2.999 180.100 176.870 0.384 0.000 1.085 161 L CA 1.195 56.289 54.840 0.424 0.000 0.755 161 L CB -0.943 41.325 42.059 0.347 0.000 0.904 161 L HN 0.340 nan 8.230 nan 0.000 0.435 162 G N 0.323 109.269 108.800 0.244 0.000 2.440 162 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 162 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 162 G C 1.571 176.591 174.900 0.201 0.000 1.154 162 G CA 0.863 46.102 45.100 0.230 0.000 0.767 162 G HN 0.220 nan 8.290 nan 0.000 0.552 163 L N 0.762 122.064 121.223 0.132 0.000 2.027 163 L HA 0.035 4.376 4.340 0.002 0.000 0.206 163 L C 2.548 179.433 176.870 0.025 0.000 1.074 163 L CA 1.279 56.162 54.840 0.071 0.000 0.745 163 L CB -0.363 41.736 42.059 0.067 0.000 0.898 163 L HN 0.102 nan 8.230 nan 0.000 0.433 164 I N -0.951 119.638 120.570 0.032 0.000 2.286 164 I HA -0.334 3.837 4.170 0.002 0.000 0.248 164 I C 2.402 178.275 176.117 -0.406 0.000 1.115 164 I CA 1.467 62.687 61.300 -0.133 0.000 1.392 164 I CB -1.642 36.287 38.000 -0.118 0.000 1.065 164 I HN 0.650 nan 8.210 nan 0.000 0.418 165 W N 2.296 123.309 121.300 -0.479 0.000 2.355 165 W HA -0.260 4.402 4.660 0.003 0.000 0.309 165 W C 2.264 178.600 176.519 -0.305 0.000 1.206 165 W CA 1.928 58.991 57.345 -0.469 0.000 1.284 165 W CB -0.344 29.067 29.460 -0.082 0.000 1.145 165 W HN 0.090 nan 8.180 nan 0.000 0.502 166 T N 2.134 116.505 114.554 -0.305 0.000 2.665 166 T HA -0.256 4.095 4.350 0.002 0.000 0.268 166 T C 1.794 176.277 174.700 -0.361 0.000 1.035 166 T CA 2.383 64.266 62.100 -0.363 0.000 1.151 166 T CB -0.547 68.238 68.868 -0.138 0.000 0.862 166 T HN 0.183 nan 8.240 nan 0.000 0.438 167 I N 0.337 120.772 120.570 -0.225 0.000 2.226 167 I HA -0.130 4.041 4.170 0.002 0.000 0.245 167 I C 2.269 178.318 176.117 -0.114 0.000 1.100 167 I CA 1.231 62.520 61.300 -0.020 0.000 1.374 167 I CB -0.396 37.682 38.000 0.129 0.000 1.057 167 I HN 0.228 nan 8.210 nan 0.000 0.413 168 I N 0.086 120.304 120.570 -0.587 0.000 2.179 168 I HA -0.310 3.861 4.170 0.002 0.000 0.242 168 I C 2.535 178.261 176.117 -0.650 0.000 1.088 168 I CA 1.213 61.982 61.300 -0.885 0.000 1.357 168 I CB -0.315 36.902 38.000 -1.304 0.000 1.051 168 I HN 0.232 nan 8.210 nan 0.000 0.409 169 L N 0.641 121.328 121.223 -0.894 0.000 2.012 169 L HA -0.296 4.045 4.340 0.002 0.000 0.210 169 L C 2.627 179.219 176.870 -0.465 0.000 1.073 169 L CA 2.216 56.575 54.840 -0.802 0.000 0.748 169 L CB -0.932 40.496 42.059 -1.051 0.000 0.891 169 L HN 0.299 nan 8.230 nan 0.000 0.431 170 H N -1.841 116.936 119.070 -0.489 0.000 2.357 170 H HA -0.138 4.419 4.556 0.001 0.000 0.301 170 H C 1.706 176.724 175.328 -0.516 0.000 1.082 170 H CA 2.279 58.026 56.048 -0.502 0.000 1.342 170 H CB -0.180 29.222 29.762 -0.599 0.000 1.389 170 H HN 0.404 nan 8.280 nan 0.000 0.511 171 F N -0.961 118.901 119.950 -0.146 0.000 2.619 171 F HA 0.139 4.667 4.527 0.001 0.000 0.293 171 F C 2.574 178.310 175.800 -0.106 0.000 1.119 171 F CA 0.541 58.476 58.000 -0.109 0.000 1.445 171 F CB 0.364 39.404 39.000 0.066 0.000 1.119 171 F HN 0.237 nan 8.300 nan 0.000 0.573 172 Q N 0.099 119.907 119.800 0.014 0.000 2.353 172 Q HA 0.234 4.575 4.340 0.002 0.000 0.240 172 Q C 0.568 176.470 176.000 -0.163 0.000 0.868 172 Q CA 0.395 56.190 55.803 -0.013 0.000 0.944 172 Q CB 0.650 29.420 28.738 0.052 0.000 1.104 172 Q HN 0.387 nan 8.270 nan 0.000 0.531 173 I N 1.368 121.780 120.570 -0.263 0.000 3.158 173 I HA 0.185 4.356 4.170 0.002 0.000 0.344 173 I C 0.537 176.474 176.117 -0.300 0.000 1.459 173 I CA -0.096 61.018 61.300 -0.310 0.000 0.956 173 I CB 0.898 38.698 38.000 -0.334 0.000 1.793 173 I HN 0.055 nan 8.210 nan 0.000 0.522 174 S N -1.348 114.181 115.700 -0.284 0.000 2.526 174 S HA 0.085 4.556 4.470 0.002 0.000 0.220 174 S C 0.647 175.117 174.600 -0.217 0.000 1.017 174 S CA -0.041 57.990 58.200 -0.282 0.000 0.930 174 S CB 0.163 63.133 63.200 -0.384 0.000 0.856 174 S HN 0.449 nan 8.310 nan 0.000 0.497 175 D N 1.190 121.469 120.400 -0.201 0.000 2.952 175 D HA 0.291 4.932 4.640 0.002 0.000 0.373 175 D C -0.643 175.556 176.300 -0.168 0.000 1.360 175 D CA -0.474 53.441 54.000 -0.141 0.000 0.788 175 D CB 0.002 40.758 40.800 -0.074 0.000 1.192 175 D HN 0.111 nan 8.370 nan 0.000 0.462 176 I N 1.722 122.117 120.570 -0.292 0.000 2.529 176 I HA 0.195 4.366 4.170 0.002 0.000 0.284 176 I C 0.478 176.538 176.117 -0.096 0.000 1.082 176 I CA 0.035 61.071 61.300 -0.441 0.000 1.406 176 I CB 0.777 38.435 38.000 -0.570 0.000 1.405 176 I HN 0.299 nan 8.210 nan 0.000 0.548 177 Q N 5.648 125.507 119.800 0.098 0.000 2.337 177 Q HA 0.749 5.090 4.340 0.002 0.000 0.270 177 Q C -1.294 174.850 176.000 0.239 0.000 1.043 177 Q CA -0.783 55.104 55.803 0.139 0.000 0.794 177 Q CB 2.995 31.809 28.738 0.127 0.000 1.281 177 Q HN 0.393 nan 8.270 nan 0.000 0.446 178 V N 0.659 120.698 119.914 0.208 0.000 2.888 178 V HA 0.353 4.474 4.120 0.002 0.000 0.309 178 V C -0.022 176.173 176.094 0.167 0.000 1.114 178 V CA -1.025 61.434 62.300 0.265 0.000 0.940 178 V CB 2.041 34.051 31.823 0.311 0.000 1.021 178 V HN 0.928 nan 8.190 nan 0.000 0.426 179 S N 1.930 117.719 115.700 0.149 0.000 2.549 179 S HA 0.512 4.983 4.470 0.002 0.000 0.283 179 S C 1.171 175.823 174.600 0.086 0.000 1.320 179 S CA 0.568 58.827 58.200 0.099 0.000 1.058 179 S CB 0.839 64.089 63.200 0.083 0.000 0.882 179 S HN 2.572 nan 8.310 nan 0.000 0.498 180 G N 1.364 110.204 108.800 0.066 0.000 2.175 180 G HA2 -0.277 3.683 3.960 0.002 0.000 0.244 180 G HA3 -0.277 3.683 3.960 0.002 0.000 0.244 180 G C -0.044 174.890 174.900 0.058 0.000 0.982 180 G CA 0.200 45.333 45.100 0.055 0.000 0.641 180 G HN 1.054 nan 8.290 nan 0.000 0.527 181 Q N 0.849 120.690 119.800 0.068 0.000 2.274 181 Q HA 0.472 4.813 4.340 0.002 0.000 0.280 181 Q C -0.212 175.816 176.000 0.047 0.000 1.047 181 Q CA 0.454 56.297 55.803 0.066 0.000 0.907 181 Q CB 0.251 29.032 28.738 0.071 0.000 1.171 181 Q HN 0.192 nan 8.270 nan 0.000 0.381 182 S N 3.801 119.527 115.700 0.043 0.000 2.438 182 S HA 0.088 4.559 4.470 0.002 0.000 0.316 182 S C 0.434 175.050 174.600 0.026 0.000 1.084 182 S CA -0.612 57.606 58.200 0.031 0.000 1.107 182 S CB 1.180 64.398 63.200 0.029 0.000 0.981 182 S HN 0.787 nan 8.310 nan 0.000 0.466 183 E N 2.280 122.492 120.200 0.020 0.000 2.233 183 E HA -0.312 4.039 4.350 0.002 0.000 0.210 183 E C 1.181 177.786 176.600 0.009 0.000 1.046 183 E CA 2.188 58.595 56.400 0.012 0.000 0.844 183 E CB -0.053 29.652 29.700 0.009 0.000 0.741 183 E HN 0.860 nan 8.360 nan 0.000 0.465 184 D N -0.715 119.692 120.400 0.012 0.000 2.312 184 D HA -0.114 4.527 4.640 0.002 0.000 0.211 184 D C 0.789 177.097 176.300 0.014 0.000 0.964 184 D CA 0.291 54.298 54.000 0.010 0.000 0.877 184 D CB -0.114 40.693 40.800 0.012 0.000 0.924 184 D HN 0.045 nan 8.370 nan 0.000 0.515 185 M N 1.399 121.012 119.600 0.021 0.000 2.246 185 M HA 0.061 4.542 4.480 0.002 0.000 0.327 185 M C 0.676 176.990 176.300 0.023 0.000 1.090 185 M CA 0.297 55.615 55.300 0.030 0.000 1.087 185 M CB 0.530 33.156 32.600 0.042 0.000 1.587 185 M HN 0.129 nan 8.290 nan 0.000 0.444 186 T N -0.345 114.230 114.554 0.034 0.000 2.847 186 T HA 0.496 4.847 4.350 0.002 0.000 0.279 186 T C 1.148 175.861 174.700 0.022 0.000 0.984 186 T CA -0.457 61.657 62.100 0.025 0.000 0.988 186 T CB 1.272 70.167 68.868 0.046 0.000 1.040 186 T HN 0.685 nan 8.240 nan 0.000 0.528 187 A N 0.856 123.666 122.820 -0.015 0.000 1.917 187 A HA -0.124 4.197 4.320 0.002 0.000 0.219 187 A C 2.337 179.932 177.584 0.019 0.000 1.182 187 A CA 2.172 54.179 52.037 -0.050 0.000 0.633 187 A CB -1.039 17.887 19.000 -0.124 0.000 0.819 187 A HN 1.000 nan 8.150 nan 0.000 0.448 188 K N -0.263 120.185 120.400 0.080 0.000 2.063 188 K HA -0.205 4.116 4.320 0.002 0.000 0.208 188 K C 1.902 178.689 176.600 0.311 0.000 1.048 188 K CA 1.798 58.209 56.287 0.207 0.000 0.928 188 K CB -0.205 32.435 32.500 0.234 0.000 0.713 188 K HN 0.633 nan 8.250 nan 0.000 0.442 189 E N 0.226 120.542 120.200 0.194 0.000 2.106 189 E HA -0.153 4.198 4.350 0.002 0.000 0.192 189 E C 1.967 178.664 176.600 0.163 0.000 0.984 189 E CA 1.152 57.650 56.400 0.164 0.000 0.806 189 E CB 0.147 29.909 29.700 0.103 0.000 0.750 189 E HN 0.286 nan 8.360 nan 0.000 0.458 190 K N 0.423 120.904 120.400 0.133 0.000 2.025 190 K HA -0.135 4.186 4.320 0.002 0.000 0.207 190 K C 2.172 178.898 176.600 0.210 0.000 1.049 190 K CA 0.724 57.087 56.287 0.126 0.000 0.933 190 K CB -0.155 32.371 32.500 0.043 0.000 0.714 190 K HN 0.031 nan 8.250 nan 0.000 0.438 191 L N 1.361 122.719 121.223 0.225 0.000 2.083 191 L HA -0.130 4.211 4.340 0.002 0.000 0.209 191 L C 2.037 179.283 176.870 0.627 0.000 1.083 191 L CA 1.237 56.298 54.840 0.368 0.000 0.752 191 L CB -0.375 41.841 42.059 0.261 0.000 0.899 191 L HN 0.091 nan 8.230 nan 0.000 0.433 192 L N -1.365 120.163 121.223 0.508 0.000 2.056 192 L HA -0.143 4.198 4.340 0.002 0.000 0.207 192 L C 2.244 179.212 176.870 0.163 0.000 1.078 192 L CA 1.583 56.519 54.840 0.159 0.000 0.749 192 L CB -0.631 41.378 42.059 -0.083 0.000 0.901 192 L HN 0.345 nan 8.230 nan 0.000 0.433 193 L N -1.367 119.973 121.223 0.195 0.000 2.056 193 L HA -0.182 4.159 4.340 0.002 0.000 0.207 193 L C 2.223 179.223 176.870 0.216 0.000 1.078 193 L CA 1.909 56.843 54.840 0.158 0.000 0.749 193 L CB -1.047 41.100 42.059 0.147 0.000 0.901 193 L HN 0.557 nan 8.230 nan 0.000 0.433 194 W N 0.097 121.486 121.300 0.148 0.000 2.338 194 W HA -0.240 4.422 4.660 0.002 0.000 0.304 194 W C 2.537 179.176 176.519 0.200 0.000 1.212 194 W CA 2.213 59.671 57.345 0.189 0.000 1.264 194 W CB -0.516 29.098 29.460 0.256 0.000 1.142 194 W HN 0.141 nan 8.180 nan 0.000 0.512 195 S N 0.299 116.171 115.700 0.287 0.000 2.382 195 S HA -0.274 4.197 4.470 0.002 0.000 0.228 195 S C 1.657 176.198 174.600 -0.097 0.000 1.027 195 S CA 1.809 60.062 58.200 0.089 0.000 0.991 195 S CB -0.500 62.973 63.200 0.456 0.000 0.823 195 S HN 0.489 nan 8.310 nan 0.000 0.469 196 Q N 0.362 120.139 119.800 -0.037 0.000 2.083 196 Q HA -0.022 4.319 4.340 0.002 0.000 0.198 196 Q C 2.367 178.324 176.000 -0.070 0.000 0.969 196 Q CA 1.036 56.797 55.803 -0.069 0.000 0.838 196 Q CB -0.157 28.560 28.738 -0.036 0.000 0.900 196 Q HN 0.246 nan 8.270 nan 0.000 0.436 197 R N 0.674 121.135 120.500 -0.064 0.000 2.096 197 R HA -0.120 4.221 4.340 0.002 0.000 0.235 197 R C 1.931 178.166 176.300 -0.107 0.000 1.127 197 R CA 1.376 57.441 56.100 -0.058 0.000 0.968 197 R CB -0.252 30.037 30.300 -0.019 0.000 0.861 197 R HN 0.161 nan 8.270 nan 0.000 0.440 198 M N -0.265 119.183 119.600 -0.253 0.000 2.117 198 M HA -0.065 4.416 4.480 0.002 0.000 0.262 198 M C 1.489 177.765 176.300 -0.040 0.000 1.065 198 M CA 1.457 56.597 55.300 -0.266 0.000 1.114 198 M CB 0.077 32.310 32.600 -0.612 0.000 1.361 198 M HN 0.143 nan 8.290 nan 0.000 0.408 199 V N -3.424 116.460 119.914 -0.050 0.000 3.514 199 V HA 0.133 4.253 4.120 0.002 0.000 0.301 199 V C 1.461 177.686 176.094 0.219 0.000 1.346 199 V CA 0.151 62.513 62.300 0.104 0.000 1.156 199 V CB -1.040 30.703 31.823 -0.133 0.000 1.029 199 V HN 0.412 nan 8.190 nan 0.000 0.428 200 E N 2.397 122.653 120.200 0.093 0.000 2.068 200 E HA -0.212 4.139 4.350 0.002 0.000 0.207 200 E C 1.939 178.557 176.600 0.030 0.000 1.032 200 E CA 1.959 58.382 56.400 0.040 0.000 0.839 200 E CB -0.449 29.255 29.700 0.006 0.000 0.758 200 E HN 0.732 nan 8.360 nan 0.000 0.457 201 G N -0.814 107.968 108.800 -0.031 0.000 3.234 201 G HA2 -0.031 3.930 3.960 0.002 0.000 0.221 201 G HA3 -0.031 3.930 3.960 0.002 0.000 0.221 201 G C -0.558 174.175 174.900 -0.278 0.000 1.229 201 G CA -0.117 44.883 45.100 -0.166 0.000 0.909 201 G HN 0.093 nan 8.290 nan 0.000 0.510 202 Y N 0.106 120.399 120.300 -0.012 0.000 2.341 202 Y HA 0.358 4.909 4.550 0.001 0.000 0.337 202 Y C 0.532 176.436 175.900 0.007 0.000 1.014 202 Y CA -1.085 57.023 58.100 0.013 0.000 1.111 202 Y CB 1.260 39.730 38.460 0.017 0.000 1.194 202 Y HN 0.080 nan 8.280 nan 0.000 0.462 203 Q N 1.607 121.494 119.800 0.144 0.000 2.262 203 Q HA 0.226 4.567 4.340 0.002 0.000 0.298 203 Q C 0.987 176.956 176.000 -0.052 0.000 1.083 203 Q CA 0.993 56.797 55.803 0.002 0.000 0.962 203 Q CB 0.174 28.864 28.738 -0.081 0.000 1.104 203 Q HN 0.983 nan 8.270 nan 0.000 0.376 204 G N 3.131 111.891 108.800 -0.066 0.000 2.395 204 G HA2 -0.237 3.724 3.960 0.002 0.000 0.300 204 G HA3 -0.237 3.724 3.960 0.002 0.000 0.300 204 G C -0.342 174.526 174.900 -0.052 0.000 0.998 204 G CA 0.778 45.830 45.100 -0.081 0.000 1.046 204 G HN 0.651 nan 8.290 nan 0.000 0.513 205 L N -2.606 118.605 121.223 -0.020 0.000 2.476 205 L HA 0.861 5.202 4.340 0.002 0.000 0.269 205 L C -0.196 176.621 176.870 -0.090 0.000 0.965 205 L CA -1.452 53.361 54.840 -0.045 0.000 0.845 205 L CB 1.508 43.561 42.059 -0.010 0.000 1.259 205 L HN 0.136 nan 8.230 nan 0.000 0.403 206 R N 2.466 122.891 120.500 -0.125 0.000 2.787 206 R HA 0.632 4.973 4.340 0.002 0.000 0.271 206 R C -1.049 175.114 176.300 -0.228 0.000 0.993 206 R CA -0.818 55.196 56.100 -0.143 0.000 0.993 206 R CB 2.226 32.464 30.300 -0.104 0.000 1.155 206 R HN 0.717 nan 8.270 nan 0.000 0.486 207 C N 2.494 121.654 119.300 -0.234 0.000 2.439 207 C HA 0.269 4.730 4.460 0.002 0.000 0.298 207 C C 0.252 175.119 174.990 -0.205 0.000 1.094 207 C CA -0.585 58.243 59.018 -0.316 0.000 1.609 207 C CB -1.024 26.505 27.740 -0.351 0.000 1.723 207 C HN 0.763 nan 8.230 nan 0.000 0.423 208 D N 2.655 122.957 120.400 -0.162 0.000 2.347 208 D HA 0.068 4.709 4.640 0.002 0.000 0.213 208 D C 0.594 176.837 176.300 -0.094 0.000 0.985 208 D CA 0.949 54.886 54.000 -0.104 0.000 0.879 208 D CB 0.309 41.067 40.800 -0.070 0.000 0.919 208 D HN 0.904 nan 8.370 nan 0.000 0.526 209 N N -1.832 116.806 118.700 -0.103 0.000 3.395 209 N HA 0.105 4.846 4.740 0.002 0.000 0.293 209 N C -1.242 174.304 175.510 0.060 0.000 1.489 209 N CA -0.690 52.320 53.050 -0.067 0.000 0.871 209 N CB -0.117 38.395 38.487 0.042 0.000 1.649 209 N HN -0.277 nan 8.380 nan 0.000 0.501 210 F N -0.300 119.822 119.950 0.287 0.000 2.750 210 F HA 0.422 4.950 4.527 0.002 0.000 0.297 210 F C 1.114 177.015 175.800 0.169 0.000 1.138 210 F CA 0.193 58.335 58.000 0.237 0.000 1.346 210 F CB -0.307 38.732 39.000 0.064 0.000 0.965 210 F HN 0.825 nan 8.300 nan 0.000 0.514 211 T N -4.990 109.803 114.554 0.398 0.000 2.639 211 T HA 0.081 4.432 4.350 0.002 0.000 0.156 211 T C 2.006 176.866 174.700 0.267 0.000 0.817 211 T CA 0.623 62.883 62.100 0.267 0.000 0.914 211 T CB -0.464 68.496 68.868 0.154 0.000 2.461 211 T HN -0.048 nan 8.240 nan 0.000 0.367 212 S N 2.055 117.851 115.700 0.159 0.000 2.380 212 S HA -0.193 4.278 4.470 0.002 0.000 0.229 212 S C 2.235 176.887 174.600 0.087 0.000 1.043 212 S CA 2.072 60.336 58.200 0.107 0.000 1.038 212 S CB -1.593 61.641 63.200 0.058 0.000 0.872 212 S HN 0.533 nan 8.310 nan 0.000 0.456 213 S N 0.610 116.347 115.700 0.060 0.000 2.420 213 S HA -0.088 4.383 4.470 0.002 0.000 0.237 213 S C 0.927 175.376 174.600 -0.252 0.000 1.023 213 S CA 1.491 59.617 58.200 -0.124 0.000 0.991 213 S CB -0.503 62.557 63.200 -0.233 0.000 0.792 213 S HN 0.847 nan 8.310 nan 0.000 0.488 214 W N 1.019 122.286 121.300 -0.054 0.000 3.278 214 W HA 0.380 5.041 4.660 0.001 0.000 0.308 214 W C 1.976 178.497 176.519 0.003 0.000 1.253 214 W CA -0.908 56.365 57.345 -0.120 0.000 1.759 214 W CB -0.210 29.159 29.460 -0.152 0.000 1.093 214 W HN 0.139 nan 8.180 nan 0.000 0.648 215 R N 1.711 122.335 120.500 0.207 0.000 2.103 215 R HA -0.226 4.115 4.340 0.002 0.000 0.242 215 R C 1.155 177.533 176.300 0.131 0.000 1.142 215 R CA 2.413 58.615 56.100 0.170 0.000 0.960 215 R CB -0.447 29.919 30.300 0.109 0.000 0.858 215 R HN 0.241 nan 8.270 nan 0.000 0.439 216 D N -2.001 118.442 120.400 0.073 0.000 2.340 216 D HA 0.111 4.752 4.640 0.002 0.000 0.220 216 D C 1.084 177.414 176.300 0.051 0.000 1.039 216 D CA 0.662 54.691 54.000 0.049 0.000 0.866 216 D CB 0.386 41.196 40.800 0.017 0.000 0.913 216 D HN 0.413 nan 8.370 nan 0.000 0.523 217 G N 0.726 109.595 108.800 0.115 0.000 2.212 217 G HA2 -0.466 3.495 3.960 0.002 0.000 0.266 217 G HA3 -0.466 3.495 3.960 0.002 0.000 0.266 217 G C 1.324 176.258 174.900 0.057 0.000 0.978 217 G CA 0.470 45.675 45.100 0.175 0.000 0.632 217 G HN 0.418 nan 8.290 nan 0.000 0.537 218 R N -0.172 120.297 120.500 -0.052 0.000 2.091 218 R HA 0.093 4.434 4.340 0.002 0.000 0.238 218 R C 2.673 178.842 176.300 -0.219 0.000 1.136 218 R CA 1.671 57.689 56.100 -0.137 0.000 0.959 218 R CB -0.394 29.844 30.300 -0.104 0.000 0.856 218 R HN 0.512 nan 8.270 nan 0.000 0.437 219 L N -0.620 120.405 121.223 -0.330 0.000 2.056 219 L HA -0.152 4.189 4.340 0.002 0.000 0.207 219 L C 2.134 178.888 176.870 -0.193 0.000 1.078 219 L CA 1.069 55.611 54.840 -0.496 0.000 0.749 219 L CB -0.433 40.938 42.059 -1.147 0.000 0.901 219 L HN 0.088 nan 8.230 nan 0.000 0.433 220 F N 0.556 120.578 119.950 0.120 0.000 2.095 220 F HA -0.216 4.312 4.527 0.001 0.000 0.298 220 F C 2.554 178.420 175.800 0.111 0.000 1.104 220 F CA 1.256 59.429 58.000 0.287 0.000 1.232 220 F CB -0.823 38.362 39.000 0.309 0.000 0.987 220 F HN 0.156 nan 8.300 nan 0.000 0.475 221 N N 0.014 118.813 118.700 0.165 0.000 2.188 221 N HA -0.109 4.632 4.740 0.002 0.000 0.184 221 N C 2.036 177.508 175.510 -0.064 0.000 1.018 221 N CA 1.228 54.298 53.050 0.034 0.000 0.858 221 N CB -0.400 38.047 38.487 -0.066 0.000 0.989 221 N HN 0.262 nan 8.380 nan 0.000 0.426 222 A N 1.454 124.117 122.820 -0.262 0.000 1.933 222 A HA -0.044 4.277 4.320 0.002 0.000 0.218 222 A C 2.230 179.641 177.584 -0.288 0.000 1.175 222 A CA 0.794 52.471 52.037 -0.600 0.000 0.628 222 A CB -0.496 17.907 19.000 -0.995 0.000 0.814 222 A HN 0.176 nan 8.150 nan 0.000 0.444 223 I N -0.049 120.466 120.570 -0.091 0.000 2.353 223 I HA -0.187 3.984 4.170 0.002 0.000 0.248 223 I C 2.037 178.253 176.117 0.164 0.000 1.119 223 I CA 0.645 61.967 61.300 0.035 0.000 1.417 223 I CB -0.226 37.850 38.000 0.128 0.000 1.078 223 I HN 0.250 nan 8.210 nan 0.000 0.421 224 I N 0.240 120.929 120.570 0.198 0.000 2.202 224 I HA -0.297 3.874 4.170 0.002 0.000 0.242 224 I C 2.628 178.862 176.117 0.194 0.000 1.091 224 I CA 1.699 63.132 61.300 0.222 0.000 1.368 224 I CB -1.747 36.373 38.000 0.200 0.000 1.058 224 I HN 0.377 nan 8.210 nan 0.000 0.410 225 H N 1.855 120.970 119.070 0.075 0.000 2.353 225 H HA -0.236 4.321 4.556 0.002 0.000 0.298 225 H C 2.295 177.721 175.328 0.163 0.000 1.103 225 H CA 2.266 58.370 56.048 0.092 0.000 1.293 225 H CB 0.045 29.849 29.762 0.070 0.000 1.372 225 H HN 0.061 nan 8.280 nan 0.000 0.501 226 R N 0.051 120.755 120.500 0.341 0.000 2.139 226 R HA -0.172 4.169 4.340 0.002 0.000 0.243 226 R C 2.186 178.607 176.300 0.201 0.000 1.145 226 R CA 2.204 58.492 56.100 0.314 0.000 0.976 226 R CB -0.864 29.596 30.300 0.266 0.000 0.866 226 R HN 0.462 nan 8.270 nan 0.000 0.449 227 H N -0.748 118.366 119.070 0.074 0.000 2.516 227 H HA 0.328 4.885 4.556 0.001 0.000 0.284 227 H C -0.263 175.071 175.328 0.009 0.000 0.999 227 H CA 0.729 56.808 56.048 0.053 0.000 1.303 227 H CB 0.621 30.436 29.762 0.088 0.000 1.452 227 H HN -0.117 nan 8.280 nan 0.000 0.530 228 K N 1.312 121.629 120.400 -0.138 0.000 2.992 228 K HA 0.172 4.493 4.320 0.002 0.000 0.178 228 K C -2.373 174.101 176.600 -0.211 0.000 1.122 228 K CA -1.550 54.603 56.287 -0.223 0.000 0.926 228 K CB 1.909 34.290 32.500 -0.198 0.000 1.121 228 K HN 0.218 nan 8.250 nan 0.000 0.610 229 P HA -0.165 nan 4.420 nan 0.000 0.216 229 P C 1.158 178.308 177.300 -0.249 0.000 1.150 229 P CA 0.736 63.437 63.100 -0.665 0.000 0.843 229 P CB 0.380 31.720 31.700 -0.600 0.000 0.787 230 L N -1.876 119.262 121.223 -0.142 0.000 2.642 230 L HA -0.075 4.266 4.340 0.002 0.000 0.236 230 L C 2.121 178.975 176.870 -0.027 0.000 1.169 230 L CA 1.290 56.095 54.840 -0.059 0.000 0.851 230 L CB -1.482 40.544 42.059 -0.055 0.000 0.968 230 L HN -0.042 nan 8.230 nan 0.000 0.453 231 L N -1.741 119.466 121.223 -0.028 0.000 2.575 231 L HA 0.222 4.563 4.340 0.002 0.000 0.228 231 L C 0.392 177.290 176.870 0.047 0.000 1.075 231 L CA 0.470 55.315 54.840 0.009 0.000 0.867 231 L CB 0.278 42.341 42.059 0.005 0.000 1.097 231 L HN -0.099 nan 8.230 nan 0.000 0.485 232 I N -0.343 120.282 120.570 0.092 0.000 2.509 232 I HA 0.253 4.424 4.170 0.002 0.000 0.293 232 I C -0.558 175.668 176.117 0.183 0.000 1.020 232 I CA -0.660 60.722 61.300 0.138 0.000 1.088 232 I CB 1.707 39.818 38.000 0.185 0.000 1.267 232 I HN -0.082 nan 8.210 nan 0.000 0.430 233 D N 5.948 126.393 120.400 0.076 0.000 2.500 233 D HA 0.128 4.769 4.640 0.002 0.000 0.219 233 D C 0.947 177.222 176.300 -0.042 0.000 1.137 233 D CA -0.481 53.547 54.000 0.045 0.000 0.946 233 D CB 0.842 41.656 40.800 0.024 0.000 1.022 233 D HN 0.299 nan 8.370 nan 0.000 0.518 234 M N 3.151 122.688 119.600 -0.106 0.000 2.202 234 M HA -0.142 4.339 4.480 0.002 0.000 0.262 234 M C 1.260 177.380 176.300 -0.299 0.000 1.063 234 M CA 1.437 56.542 55.300 -0.325 0.000 1.097 234 M CB -0.568 31.755 32.600 -0.462 0.000 1.382 234 M HN 0.299 nan 8.290 nan 0.000 0.413 235 N N -0.548 118.115 118.700 -0.062 0.000 2.166 235 N HA -0.191 4.550 4.740 0.002 0.000 0.186 235 N C 1.590 177.131 175.510 0.052 0.000 1.019 235 N CA 1.421 54.515 53.050 0.073 0.000 0.856 235 N CB -0.176 38.354 38.487 0.073 0.000 0.993 235 N HN 0.394 nan 8.380 nan 0.000 0.426 236 K N 0.749 121.141 120.400 -0.013 0.000 2.243 236 K HA -0.010 4.311 4.320 0.002 0.000 0.201 236 K C 1.689 178.264 176.600 -0.043 0.000 1.051 236 K CA 0.591 56.874 56.287 -0.007 0.000 0.970 236 K CB 0.165 32.661 32.500 -0.007 0.000 0.755 236 K HN 0.149 nan 8.250 nan 0.000 0.465 237 V N -0.975 118.853 119.914 -0.143 0.000 2.720 237 V HA -0.197 3.924 4.120 0.002 0.000 0.256 237 V C 1.652 177.663 176.094 -0.139 0.000 1.082 237 V CA 1.177 63.369 62.300 -0.180 0.000 1.101 237 V CB -1.054 30.595 31.823 -0.290 0.000 0.693 237 V HN 0.281 nan 8.190 nan 0.000 0.479 238 Y N 1.814 122.095 120.300 -0.032 0.000 2.314 238 Y HA -0.071 4.480 4.550 0.002 0.000 0.293 238 Y C 2.887 178.773 175.900 -0.023 0.000 1.129 238 Y CA 1.722 59.803 58.100 -0.032 0.000 1.201 238 Y CB -0.038 38.404 38.460 -0.029 0.000 0.999 238 Y HN 0.355 nan 8.280 nan 0.000 0.541 239 R N 1.297 121.877 120.500 0.133 0.000 2.105 239 R HA 0.012 4.353 4.340 0.002 0.000 0.214 239 R C 0.619 176.944 176.300 0.042 0.000 1.091 239 R CA 0.171 56.316 56.100 0.074 0.000 1.007 239 R CB -0.653 29.682 30.300 0.058 0.000 0.912 239 R HN 0.246 nan 8.270 nan 0.000 0.450 240 Q N 2.066 121.881 119.800 0.025 0.000 2.614 240 Q HA 0.086 4.427 4.340 0.002 0.000 0.244 240 Q C -0.199 175.807 176.000 0.010 0.000 1.097 240 Q CA 0.157 55.967 55.803 0.011 0.000 0.986 240 Q CB 0.012 28.749 28.738 -0.002 0.000 1.308 240 Q HN 0.279 nan 8.270 nan 0.000 0.546 241 T N -1.059 113.499 114.554 0.006 0.000 2.748 241 T HA 0.040 4.391 4.350 0.002 0.000 0.304 241 T C 0.849 175.551 174.700 0.004 0.000 1.041 241 T CA -0.143 61.961 62.100 0.008 0.000 1.033 241 T CB 0.411 69.283 68.868 0.007 0.000 0.995 241 T HN 0.590 nan 8.240 nan 0.000 0.536 242 N N 0.596 119.303 118.700 0.012 0.000 2.058 242 N HA -0.071 4.670 4.740 0.002 0.000 0.191 242 N C 1.859 177.370 175.510 0.003 0.000 1.037 242 N CA 0.898 53.958 53.050 0.017 0.000 0.848 242 N CB -0.754 37.754 38.487 0.035 0.000 1.021 242 N HN 0.426 nan 8.380 nan 0.000 0.422 243 L N 1.788 123.014 121.223 0.005 0.000 2.042 243 L HA -0.123 4.218 4.340 0.002 0.000 0.210 243 L C 2.078 178.929 176.870 -0.033 0.000 1.076 243 L CA 1.521 56.357 54.840 -0.006 0.000 0.749 243 L CB -1.385 40.679 42.059 0.008 0.000 0.893 243 L HN 0.318 nan 8.230 nan 0.000 0.432 244 E N -0.200 119.986 120.200 -0.024 0.000 2.049 244 E HA -0.233 4.118 4.350 0.002 0.000 0.198 244 E C 1.975 178.540 176.600 -0.058 0.000 1.007 244 E CA 1.291 57.672 56.400 -0.031 0.000 0.809 244 E CB -0.090 29.600 29.700 -0.018 0.000 0.749 244 E HN 0.516 nan 8.360 nan 0.000 0.450 245 N N 0.689 119.353 118.700 -0.060 0.000 2.120 245 N HA -0.129 4.612 4.740 0.002 0.000 0.188 245 N C 2.057 177.468 175.510 -0.165 0.000 1.024 245 N CA 0.884 53.885 53.050 -0.081 0.000 0.852 245 N CB -0.244 38.213 38.487 -0.050 0.000 1.003 245 N HN 0.145 nan 8.380 nan 0.000 0.424 246 L N 1.122 122.215 121.223 -0.216 0.000 2.017 246 L HA -0.170 4.170 4.340 0.002 0.000 0.208 246 L C 2.322 178.774 176.870 -0.696 0.000 1.073 246 L CA 1.325 55.830 54.840 -0.558 0.000 0.745 246 L CB -0.561 41.298 42.059 -0.334 0.000 0.894 246 L HN 0.207 nan 8.230 nan 0.000 0.432 247 D N -0.164 120.071 120.400 -0.276 0.000 2.104 247 D HA -0.283 4.357 4.640 0.002 0.000 0.194 247 D C 2.082 178.319 176.300 -0.104 0.000 0.994 247 D CA 1.786 55.714 54.000 -0.120 0.000 0.830 247 D CB 0.072 40.851 40.800 -0.035 0.000 0.959 247 D HN 0.408 nan 8.370 nan 0.000 0.452 248 Q N 0.301 120.038 119.800 -0.104 0.000 2.030 248 Q HA -0.192 4.148 4.340 0.002 0.000 0.204 248 Q C 2.248 178.221 176.000 -0.045 0.000 0.986 248 Q CA 1.988 57.760 55.803 -0.052 0.000 0.843 248 Q CB -0.234 28.478 28.738 -0.044 0.000 0.904 248 Q HN 0.308 nan 8.270 nan 0.000 0.420 249 A N 0.503 123.247 122.820 -0.126 0.000 1.859 249 A HA -0.213 4.108 4.320 0.002 0.000 0.217 249 A C 1.791 179.418 177.584 0.072 0.000 1.198 249 A CA 1.804 53.807 52.037 -0.057 0.000 0.629 249 A CB -1.144 17.773 19.000 -0.139 0.000 0.830 249 A HN 0.526 nan 8.150 nan 0.000 0.446 250 F N 0.347 120.282 119.950 -0.025 0.000 2.171 250 F HA -0.105 4.423 4.527 0.001 0.000 0.300 250 F C 2.970 178.787 175.800 0.029 0.000 1.090 250 F CA 0.913 58.894 58.000 -0.031 0.000 1.293 250 F CB -1.229 37.675 39.000 -0.160 0.000 1.013 250 F HN 0.313 nan 8.300 nan 0.000 0.486 251 S N -0.005 115.807 115.700 0.185 0.000 2.355 251 S HA -0.099 4.372 4.470 0.002 0.000 0.222 251 S C 2.243 176.908 174.600 0.108 0.000 1.031 251 S CA 1.320 59.593 58.200 0.120 0.000 0.993 251 S CB -0.582 62.661 63.200 0.072 0.000 0.859 251 S HN 0.071 nan 8.310 nan 0.000 0.453 252 V N 2.378 122.354 119.914 0.103 0.000 2.307 252 V HA -0.082 4.039 4.120 0.002 0.000 0.245 252 V C 2.992 179.162 176.094 0.126 0.000 1.045 252 V CA 1.715 64.073 62.300 0.097 0.000 1.024 252 V CB -1.461 30.414 31.823 0.087 0.000 0.651 252 V HN 0.626 nan 8.190 nan 0.000 0.449 253 A N -0.138 122.789 122.820 0.178 0.000 1.892 253 A HA -0.328 3.993 4.320 0.002 0.000 0.218 253 A C 2.283 179.963 177.584 0.159 0.000 1.188 253 A CA 2.395 54.553 52.037 0.202 0.000 0.631 253 A CB -0.555 18.629 19.000 0.306 0.000 0.822 253 A HN 0.685 nan 8.150 nan 0.000 0.447 254 E N -0.539 119.756 120.200 0.158 0.000 2.015 254 E HA -0.199 4.151 4.350 0.002 0.000 0.191 254 E C 2.314 178.961 176.600 0.079 0.000 0.991 254 E CA 1.024 57.492 56.400 0.112 0.000 0.802 254 E CB -0.188 29.574 29.700 0.103 0.000 0.759 254 E HN 0.564 nan 8.360 nan 0.000 0.447 255 R N 0.141 120.685 120.500 0.074 0.000 2.091 255 R HA -0.117 4.224 4.340 0.002 0.000 0.238 255 R C 1.697 178.026 176.300 0.049 0.000 1.136 255 R CA 1.810 57.942 56.100 0.053 0.000 0.959 255 R CB -0.062 30.266 30.300 0.048 0.000 0.856 255 R HN 0.373 nan 8.270 nan 0.000 0.437 256 D N -0.653 119.783 120.400 0.060 0.000 2.392 256 D HA 0.059 4.700 4.640 0.002 0.000 0.206 256 D C 1.438 177.778 176.300 0.068 0.000 1.046 256 D CA 0.538 54.570 54.000 0.053 0.000 0.865 256 D CB 0.641 41.468 40.800 0.045 0.000 0.969 256 D HN 0.187 nan 8.370 nan 0.000 0.509 257 L N -0.307 120.969 121.223 0.089 0.000 2.766 257 L HA 0.262 4.603 4.340 0.002 0.000 0.242 257 L C 1.140 178.056 176.870 0.075 0.000 1.136 257 L CA 0.094 54.995 54.840 0.102 0.000 0.933 257 L CB 0.632 42.775 42.059 0.141 0.000 1.241 257 L HN -0.025 nan 8.230 nan 0.000 0.522 258 G N 2.029 110.868 108.800 0.064 0.000 2.249 258 G HA2 -0.263 3.698 3.960 0.002 0.000 0.273 258 G HA3 -0.263 3.698 3.960 0.002 0.000 0.273 258 G C 0.236 175.161 174.900 0.041 0.000 1.036 258 G CA 0.482 45.608 45.100 0.044 0.000 0.824 258 G HN 0.308 nan 8.290 nan 0.000 0.504 259 V N -1.461 118.492 119.914 0.065 0.000 2.407 259 V HA 0.786 4.906 4.120 0.002 0.000 0.278 259 V C 0.702 176.851 176.094 0.092 0.000 1.037 259 V CA -0.088 62.248 62.300 0.060 0.000 0.900 259 V CB 1.235 33.082 31.823 0.040 0.000 0.983 259 V HN 0.386 nan 8.190 nan 0.000 0.459 260 T N 5.789 120.386 114.554 0.071 0.000 2.928 260 T HA 0.171 4.522 4.350 0.002 0.000 0.305 260 T C 0.591 175.372 174.700 0.134 0.000 1.035 260 T CA 0.013 62.156 62.100 0.072 0.000 1.145 260 T CB 0.045 68.936 68.868 0.037 0.000 0.963 260 T HN 0.748 nan 8.240 nan 0.000 0.545 261 R N 3.460 123.994 120.500 0.057 0.000 2.612 261 R HA 0.148 4.489 4.340 0.002 0.000 0.273 261 R C 1.005 177.226 176.300 -0.131 0.000 1.376 261 R CA -0.168 55.897 56.100 -0.060 0.000 1.171 261 R CB -0.214 30.041 30.300 -0.075 0.000 1.151 261 R HN 0.642 nan 8.270 nan 0.000 0.560 262 L N 1.956 123.116 121.223 -0.105 0.000 2.179 262 L HA 0.005 4.346 4.340 0.002 0.000 0.208 262 L C 0.730 177.440 176.870 -0.266 0.000 1.096 262 L CA 1.048 55.847 54.840 -0.068 0.000 0.779 262 L CB -0.020 42.135 42.059 0.159 0.000 0.922 262 L HN 0.355 nan 8.230 nan 0.000 0.443 263 L N -0.848 119.975 121.223 -0.667 0.000 2.334 263 L HA 0.400 4.741 4.340 0.002 0.000 0.273 263 L C -0.846 175.692 176.870 -0.553 0.000 1.013 263 L CA -0.837 53.636 54.840 -0.613 0.000 0.816 263 L CB 1.646 43.255 42.059 -0.750 0.000 1.278 263 L HN -0.138 nan 8.230 nan 0.000 0.431 264 D N 1.823 122.103 120.400 -0.200 0.000 2.177 264 D HA 0.236 4.877 4.640 0.002 0.000 0.247 264 D C -1.722 174.658 176.300 0.132 0.000 1.063 264 D CA -1.524 52.460 54.000 -0.027 0.000 0.867 264 D CB 2.229 43.022 40.800 -0.011 0.000 1.168 264 D HN 0.187 nan 8.370 nan 0.000 0.445 265 P HA -0.201 nan 4.420 nan 0.000 0.216 265 P C 1.288 178.666 177.300 0.130 0.000 1.154 265 P CA 1.315 64.549 63.100 0.224 0.000 0.865 265 P CB 0.207 31.970 31.700 0.105 0.000 0.789 266 E N -0.473 119.777 120.200 0.084 0.000 2.209 266 E HA -0.232 4.118 4.350 0.002 0.000 0.196 266 E C 1.023 177.655 176.600 0.053 0.000 0.993 266 E CA 1.332 57.765 56.400 0.055 0.000 0.819 266 E CB -0.802 28.918 29.700 0.035 0.000 0.745 266 E HN 0.237 nan 8.360 nan 0.000 0.477 267 D N 0.961 121.394 120.400 0.055 0.000 2.123 267 D HA -0.072 4.569 4.640 0.002 0.000 0.200 267 D C 2.181 178.526 176.300 0.074 0.000 0.976 267 D CA 1.180 55.203 54.000 0.039 0.000 0.831 267 D CB 0.042 40.844 40.800 0.004 0.000 0.974 267 D HN 0.151 nan 8.370 nan 0.000 0.469 268 V N 0.885 120.878 119.914 0.133 0.000 2.951 268 V HA -0.107 4.014 4.120 0.002 0.000 0.255 268 V C 0.854 177.049 176.094 0.167 0.000 1.088 268 V CA 0.686 63.102 62.300 0.193 0.000 1.109 268 V CB -0.278 31.752 31.823 0.345 0.000 0.724 268 V HN 0.021 nan 8.190 nan 0.000 0.471 269 D N 1.926 122.401 120.400 0.125 0.000 2.801 269 D HA 0.238 4.879 4.640 0.002 0.000 0.232 269 D C -0.278 176.065 176.300 0.071 0.000 1.128 269 D CA 0.246 54.303 54.000 0.095 0.000 1.003 269 D CB -0.209 40.634 40.800 0.071 0.000 1.110 269 D HN 0.332 nan 8.370 nan 0.000 0.477 270 V N -0.714 119.246 119.914 0.076 0.000 3.007 270 V HA 0.562 4.683 4.120 0.002 0.000 0.311 270 V C -1.814 174.316 176.094 0.059 0.000 1.120 270 V CA -1.685 60.648 62.300 0.055 0.000 0.980 270 V CB 1.816 33.666 31.823 0.045 0.000 1.033 270 V HN -0.155 nan 8.190 nan 0.000 0.429 271 P HA -0.147 nan 4.420 nan 0.000 0.217 271 P C 0.155 177.486 177.300 0.052 0.000 1.151 271 P CA 1.565 64.690 63.100 0.042 0.000 0.849 271 P CB 0.223 31.940 31.700 0.028 0.000 0.787 272 Q N -0.215 119.614 119.800 0.048 0.000 2.932 272 Q HA 0.313 4.654 4.340 0.002 0.000 0.248 272 Q C -2.432 173.601 176.000 0.055 0.000 0.982 272 Q CA -1.911 53.924 55.803 0.054 0.000 0.730 272 Q CB 1.809 30.568 28.738 0.034 0.000 1.249 272 Q HN 0.293 nan 8.270 nan 0.000 0.476 273 P HA -0.030 nan 4.420 nan 0.000 0.269 273 P C -0.136 177.191 177.300 0.044 0.000 1.215 273 P CA -0.209 62.939 63.100 0.080 0.000 0.780 273 P CB 0.906 32.693 31.700 0.144 0.000 0.898 274 D N 0.824 121.224 120.400 -0.000 0.000 2.451 274 D HA -0.077 4.564 4.640 0.002 0.000 0.254 274 D C 1.376 177.641 176.300 -0.058 0.000 1.204 274 D CA 0.361 54.328 54.000 -0.055 0.000 0.896 274 D CB 0.353 41.087 40.800 -0.110 0.000 1.136 274 D HN 0.370 nan 8.370 nan 0.000 0.499 275 E N 3.232 123.393 120.200 -0.065 0.000 2.033 275 E HA -0.294 4.057 4.350 0.002 0.000 0.199 275 E C 1.300 177.799 176.600 -0.169 0.000 1.011 275 E CA 1.337 57.701 56.400 -0.059 0.000 0.815 275 E CB 0.195 29.865 29.700 -0.049 0.000 0.755 275 E HN 0.491 nan 8.360 nan 0.000 0.451 276 K N -0.049 120.172 120.400 -0.299 0.000 2.209 276 K HA -0.075 4.246 4.320 0.002 0.000 0.204 276 K C 2.323 178.873 176.600 -0.084 0.000 1.048 276 K CA 1.191 57.250 56.287 -0.381 0.000 0.940 276 K CB -0.000 32.117 32.500 -0.638 0.000 0.729 276 K HN 0.012 nan 8.250 nan 0.000 0.451 277 S N 0.969 116.599 115.700 -0.116 0.000 2.368 277 S HA -0.054 4.417 4.470 0.002 0.000 0.224 277 S C 1.872 176.479 174.600 0.012 0.000 1.029 277 S CA 0.737 58.912 58.200 -0.042 0.000 0.988 277 S CB -0.055 63.085 63.200 -0.100 0.000 0.838 277 S HN 0.151 nan 8.310 nan 0.000 0.462 278 I N 1.900 122.452 120.570 -0.031 0.000 2.142 278 I HA -0.133 4.038 4.170 0.002 0.000 0.240 278 I C 2.188 178.208 176.117 -0.162 0.000 1.078 278 I CA 1.302 62.574 61.300 -0.048 0.000 1.343 278 I CB -1.242 36.681 38.000 -0.127 0.000 1.046 278 I HN 0.275 nan 8.210 nan 0.000 0.405 279 I N 0.533 120.916 120.570 -0.311 0.000 2.163 279 I HA -0.340 3.831 4.170 0.002 0.000 0.243 279 I C 2.520 178.534 176.117 -0.172 0.000 1.085 279 I CA 1.682 62.693 61.300 -0.481 0.000 1.347 279 I CB -0.695 37.025 38.000 -0.467 0.000 1.044 279 I HN 0.243 nan 8.210 nan 0.000 0.408 280 T N -0.010 114.545 114.554 0.001 0.000 2.635 280 T HA -0.294 4.057 4.350 0.002 0.000 0.267 280 T C 1.791 176.525 174.700 0.056 0.000 1.040 280 T CA 1.993 64.108 62.100 0.024 0.000 1.156 280 T CB -0.559 68.378 68.868 0.115 0.000 0.863 280 T HN 0.354 nan 8.240 nan 0.000 0.430 281 Y N 1.539 121.838 120.300 -0.002 0.000 2.163 281 Y HA -0.121 4.430 4.550 0.002 0.000 0.288 281 Y C 2.363 178.314 175.900 0.084 0.000 1.136 281 Y CA 0.628 58.743 58.100 0.024 0.000 1.147 281 Y CB -0.644 37.792 38.460 -0.041 0.000 0.987 281 Y HN -0.034 nan 8.280 nan 0.000 0.509 282 V N -0.686 119.266 119.914 0.062 0.000 2.332 282 V HA -0.329 3.792 4.120 0.002 0.000 0.248 282 V C 2.656 178.770 176.094 0.033 0.000 1.055 282 V CA 2.154 64.508 62.300 0.090 0.000 1.038 282 V CB -1.140 30.680 31.823 -0.004 0.000 0.651 282 V HN 0.528 nan 8.190 nan 0.000 0.450 283 S N 0.575 116.232 115.700 -0.073 0.000 2.383 283 S HA -0.201 4.269 4.470 0.002 0.000 0.229 283 S C 2.209 176.771 174.600 -0.063 0.000 1.030 283 S CA 2.053 60.179 58.200 -0.124 0.000 1.002 283 S CB -0.384 62.721 63.200 -0.160 0.000 0.829 283 S HN 0.835 nan 8.310 nan 0.000 0.467 284 S N 0.365 116.021 115.700 -0.073 0.000 2.481 284 S HA 0.055 4.525 4.470 0.002 0.000 0.231 284 S C 1.683 176.226 174.600 -0.095 0.000 0.996 284 S CA 0.548 58.716 58.200 -0.053 0.000 0.942 284 S CB -0.351 62.820 63.200 -0.049 0.000 0.768 284 S HN 0.385 nan 8.310 nan 0.000 0.520 285 L N 0.578 121.735 121.223 -0.110 0.000 2.095 285 L HA 0.210 4.551 4.340 0.002 0.000 0.204 285 L C 2.233 179.168 176.870 0.107 0.000 1.080 285 L CA 1.395 56.255 54.840 0.033 0.000 0.759 285 L CB -1.183 41.000 42.059 0.206 0.000 0.914 285 L HN 0.464 nan 8.230 nan 0.000 0.439 286 Y N 0.411 120.588 120.300 -0.205 0.000 2.128 286 Y HA -0.290 4.261 4.550 0.001 0.000 0.284 286 Y C 2.161 177.893 175.900 -0.280 0.000 1.154 286 Y CA 2.089 59.842 58.100 -0.577 0.000 1.149 286 Y CB -0.176 37.664 38.460 -1.034 0.000 0.976 286 Y HN 0.282 nan 8.280 nan 0.000 0.505 287 D N 0.304 120.717 120.400 0.021 0.000 2.218 287 D HA -0.144 4.496 4.640 0.002 0.000 0.204 287 D C 2.079 178.332 176.300 -0.078 0.000 0.976 287 D CA 1.266 55.259 54.000 -0.011 0.000 0.853 287 D CB -0.359 40.480 40.800 0.065 0.000 0.939 287 D HN 0.533 nan 8.370 nan 0.000 0.481 288 A N 0.305 123.094 122.820 -0.052 0.000 2.167 288 A HA -0.008 4.313 4.320 0.002 0.000 0.214 288 A C 1.067 178.605 177.584 -0.078 0.000 1.151 288 A CA 0.287 52.311 52.037 -0.021 0.000 0.735 288 A CB -0.115 18.909 19.000 0.039 0.000 0.802 288 A HN 0.028 nan 8.150 nan 0.000 0.467 289 M N 0.067 119.556 119.600 -0.184 0.000 2.162 289 M HA 0.229 4.710 4.480 0.002 0.000 0.356 289 M C -1.883 174.233 176.300 -0.307 0.000 1.303 289 M CA -2.477 52.620 55.300 -0.338 0.000 1.116 289 M CB 0.239 32.709 32.600 -0.216 0.000 1.632 289 M HN -0.071 nan 8.290 nan 0.000 0.469 290 P HA 0.030 nan 4.420 nan 0.000 0.220 290 P C -0.058 177.183 177.300 -0.099 0.000 1.152 290 P CA 1.177 64.207 63.100 -0.117 0.000 0.812 290 P CB 0.405 32.099 31.700 -0.009 0.000 0.792 291 R N -1.294 119.145 120.500 -0.102 0.000 2.923 291 R HA 0.622 4.963 4.340 0.002 0.000 0.252 291 R C -1.037 175.252 176.300 -0.018 0.000 1.130 291 R CA -1.109 54.969 56.100 -0.036 0.000 1.043 291 R CB 1.339 31.649 30.300 0.018 0.000 1.205 291 R HN -0.323 nan 8.270 nan 0.000 0.495 292 V N 2.448 122.387 119.914 0.042 0.000 2.417 292 V HA 0.287 4.408 4.120 0.002 0.000 0.291 292 V C -1.827 174.354 176.094 0.146 0.000 1.024 292 V CA -1.504 60.868 62.300 0.119 0.000 0.861 292 V CB 1.277 33.167 31.823 0.112 0.000 0.985 292 V HN 0.701 nan 8.190 nan 0.000 0.436 293 P HA 0.000 nan 4.420 nan 0.000 0.216 293 P CA 0.000 63.179 63.100 0.132 0.000 0.800 293 P CB 0.000 31.755 31.700 0.092 0.000 0.726