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 1k2f_1_B DATA FIRST_RESID 93 DATA SEQUENCE SVLFPCKYAS SGCEITLPHT EKAEHEELCE FRPYSCPCPG ASCKWQGSLD DATA SEQUENCE AVMPHLMHQH KSITTLQGED IVFLATDINL PGAVDWVMMQ SCFGFHFMLV DATA SEQUENCE LEKQEKYDGH QQFFAIVQLI GTRKQAENFA YRLELNGHRR RLTWEATPRS DATA SEQUENCE IHEGIATAIM NSDCLVFDTS IAQLFAENGN LGINVTISMC 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 93 S HA 0.000 nan 4.470 nan 0.000 0.327 93 S C 0.000 174.585 174.600 -0.025 0.000 1.055 93 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 93 S CB 0.000 63.200 63.200 0.001 0.000 0.593 94 V N 2.620 122.513 119.914 -0.035 0.000 2.287 94 V HA 0.266 4.386 4.120 -0.001 0.000 0.246 94 V C -0.542 175.506 176.094 -0.077 0.000 1.165 94 V CA 0.168 62.419 62.300 -0.081 0.000 1.088 94 V CB -1.236 30.523 31.823 -0.108 0.000 1.242 94 V HN 0.431 nan 8.190 nan 0.000 0.497 95 L N 4.304 125.494 121.223 -0.055 0.000 2.319 95 L HA 0.433 4.772 4.340 -0.001 0.000 0.280 95 L C 0.052 176.915 176.870 -0.012 0.000 1.099 95 L CA -0.218 54.626 54.840 0.007 0.000 0.828 95 L CB 0.475 42.544 42.059 0.017 0.000 1.150 95 L HN 0.342 nan 8.230 nan 0.000 0.442 96 F N 5.202 125.167 119.950 0.026 0.000 2.504 96 F HA 0.170 4.697 4.527 -0.001 0.000 0.369 96 F C -1.450 174.368 175.800 0.030 0.000 1.082 96 F CA -1.219 56.804 58.000 0.039 0.000 1.216 96 F CB 0.570 39.619 39.000 0.082 0.000 1.108 96 F HN 0.303 nan 8.300 nan 0.000 0.554 97 P HA 0.024 nan 4.420 nan 0.000 0.279 97 P C -0.675 176.701 177.300 0.126 0.000 1.239 97 P CA -0.476 62.692 63.100 0.114 0.000 0.789 97 P CB 1.280 33.012 31.700 0.054 0.000 0.933 98 C N 5.333 124.699 119.300 0.109 0.000 2.499 98 C HA 0.145 4.605 4.460 -0.001 0.000 0.386 98 C C 2.252 177.243 174.990 0.002 0.000 1.293 98 C CA -0.396 58.686 59.018 0.108 0.000 1.884 98 C CB -0.881 27.008 27.740 0.249 0.000 2.509 98 C HN 0.699 nan 8.230 nan 0.000 0.566 99 K N 3.399 123.700 120.400 -0.165 0.000 2.281 99 K HA -0.189 4.130 4.320 -0.001 0.000 0.203 99 K C 0.537 176.969 176.600 -0.281 0.000 1.046 99 K CA 1.975 58.087 56.287 -0.293 0.000 0.938 99 K CB -0.293 31.915 32.500 -0.486 0.000 0.737 99 K HN 0.901 nan 8.250 nan 0.000 0.458 100 Y N 0.483 120.813 120.300 0.051 0.000 2.457 100 Y HA 0.301 4.851 4.550 -0.001 0.000 0.263 100 Y C 2.429 178.375 175.900 0.077 0.000 1.164 100 Y CA -0.163 57.973 58.100 0.059 0.000 1.274 100 Y CB 0.164 38.661 38.460 0.063 0.000 1.097 100 Y HN 0.111 nan 8.280 nan 0.000 0.523 101 A N 0.591 123.515 122.820 0.173 0.000 2.032 101 A HA -0.285 4.035 4.320 -0.001 0.000 0.221 101 A C 2.372 179.988 177.584 0.054 0.000 1.165 101 A CA 2.144 54.252 52.037 0.118 0.000 0.645 101 A CB -0.908 18.142 19.000 0.083 0.000 0.807 101 A HN 0.526 nan 8.150 nan 0.000 0.453 102 S N 0.567 116.298 115.700 0.053 0.000 2.382 102 S HA -0.208 4.262 4.470 -0.001 0.000 0.228 102 S C 2.106 176.705 174.600 -0.001 0.000 1.027 102 S CA 1.771 59.983 58.200 0.020 0.000 0.991 102 S CB -0.988 62.227 63.200 0.025 0.000 0.823 102 S HN 0.980 nan 8.310 nan 0.000 0.469 103 S N 1.420 117.137 115.700 0.029 0.000 2.368 103 S HA 0.315 4.785 4.470 -0.001 0.000 0.224 103 S C 1.541 176.003 174.600 -0.231 0.000 1.029 103 S CA 0.792 58.982 58.200 -0.018 0.000 0.988 103 S CB -0.731 62.536 63.200 0.111 0.000 0.838 103 S HN 1.241 nan 8.310 nan 0.000 0.462 104 G N 0.234 108.828 108.800 -0.344 0.000 4.706 104 G HA2 0.202 4.162 3.960 -0.001 0.000 0.223 104 G HA3 0.202 4.162 3.960 -0.001 0.000 0.223 104 G C -0.287 174.307 174.900 -0.510 0.000 0.812 104 G CA -0.155 44.548 45.100 -0.661 0.000 1.222 104 G HN 1.015 nan 8.290 nan 0.000 0.732 105 C N 0.033 119.276 119.300 -0.094 0.000 2.409 105 C HA 0.666 5.126 4.460 -0.001 0.000 0.297 105 C C 0.868 175.903 174.990 0.075 0.000 1.083 105 C CA -0.905 58.181 59.018 0.113 0.000 1.515 105 C CB 0.163 28.116 27.740 0.354 0.000 1.869 105 C HN 0.445 nan 8.230 nan 0.000 0.413 106 E N 1.167 121.386 120.200 0.032 0.000 2.516 106 E HA 0.035 4.385 4.350 -0.001 0.000 0.199 106 E C 0.315 176.928 176.600 0.021 0.000 1.069 106 E CA 0.344 56.755 56.400 0.019 0.000 0.876 106 E CB 0.121 29.823 29.700 0.004 0.000 0.843 106 E HN 0.836 nan 8.360 nan 0.000 0.530 107 I N 2.598 123.184 120.570 0.028 0.000 2.532 107 I HA -0.024 4.146 4.170 -0.001 0.000 0.302 107 I C -0.082 176.009 176.117 -0.044 0.000 1.176 107 I CA 0.177 61.461 61.300 -0.026 0.000 1.975 107 I CB -0.540 37.412 38.000 -0.079 0.000 1.536 107 I HN -0.149 nan 8.210 nan 0.000 0.919 108 T N 6.575 121.125 114.554 -0.007 0.000 2.729 108 T HA 0.603 4.953 4.350 -0.001 0.000 0.296 108 T C -0.018 174.691 174.700 0.015 0.000 0.928 108 T CA -0.169 61.941 62.100 0.017 0.000 1.045 108 T CB 0.796 69.679 68.868 0.025 0.000 0.902 108 T HN 0.264 nan 8.240 nan 0.000 0.500 109 L N 4.243 125.485 121.223 0.033 0.000 2.415 109 L HA 0.496 4.835 4.340 -0.001 0.000 0.256 109 L C -2.455 174.492 176.870 0.128 0.000 1.010 109 L CA -2.929 51.939 54.840 0.046 0.000 0.826 109 L CB 2.492 44.544 42.059 -0.012 0.000 1.405 109 L HN 0.315 nan 8.230 nan 0.000 0.410 110 P HA -0.056 nan 4.420 nan 0.000 0.269 110 P C -0.037 177.346 177.300 0.138 0.000 1.205 110 P CA 0.239 63.493 63.100 0.257 0.000 0.780 110 P CB 0.502 32.309 31.700 0.178 0.000 0.858 111 H N 1.408 120.406 119.070 -0.121 0.000 2.568 111 H HA -0.193 4.363 4.556 -0.001 0.000 0.299 111 H C 1.361 176.590 175.328 -0.165 0.000 1.033 111 H CA 3.097 58.916 56.048 -0.381 0.000 1.148 111 H CB -0.840 28.416 29.762 -0.842 0.000 1.446 111 H HN 0.386 nan 8.280 nan 0.000 0.638 112 T N -0.315 114.257 114.554 0.030 0.000 2.005 112 T HA -0.408 3.941 4.350 -0.001 0.000 0.144 112 T C 1.677 176.335 174.700 -0.069 0.000 1.765 112 T CA 2.607 64.714 62.100 0.011 0.000 0.863 112 T CB -0.961 67.926 68.868 0.031 0.000 0.768 112 T HN 0.615 nan 8.240 nan 0.000 0.434 113 E N 0.045 120.214 120.200 -0.051 0.000 2.094 113 E HA 0.040 4.390 4.350 -0.001 0.000 0.193 113 E C 2.378 178.946 176.600 -0.054 0.000 0.950 113 E CA 0.189 56.561 56.400 -0.046 0.000 0.842 113 E CB -0.005 29.686 29.700 -0.016 0.000 0.816 113 E HN 0.291 nan 8.360 nan 0.000 0.465 114 K N 1.158 121.537 120.400 -0.036 0.000 2.362 114 K HA -0.111 4.209 4.320 -0.001 0.000 0.202 114 K C 1.829 178.436 176.600 0.012 0.000 1.045 114 K CA 0.965 57.247 56.287 -0.009 0.000 0.936 114 K CB -0.475 32.012 32.500 -0.021 0.000 0.747 114 K HN 0.102 nan 8.250 nan 0.000 0.467 115 A N 1.531 124.277 122.820 -0.123 0.000 2.067 115 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 115 A C 1.799 179.319 177.584 -0.106 0.000 1.158 115 A CA 1.066 52.985 52.037 -0.196 0.000 0.661 115 A CB -0.256 18.360 19.000 -0.639 0.000 0.801 115 A HN 0.419 nan 8.150 nan 0.000 0.452 116 E N -1.216 118.938 120.200 -0.076 0.000 2.482 116 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 116 E C 1.494 178.096 176.600 0.002 0.000 1.047 116 E CA 0.760 57.132 56.400 -0.046 0.000 0.869 116 E CB -0.227 29.447 29.700 -0.044 0.000 0.836 116 E HN 1.007 nan 8.360 nan 0.000 0.520 117 H N 1.117 120.165 119.070 -0.036 0.000 2.457 117 H HA -0.002 4.553 4.556 -0.001 0.000 0.294 117 H C 1.556 176.894 175.328 0.017 0.000 1.064 117 H CA 1.428 57.471 56.048 -0.007 0.000 1.330 117 H CB 0.159 29.927 29.762 0.010 0.000 1.395 117 H HN 0.113 nan 8.280 nan 0.000 0.541 118 E N 0.779 120.790 120.200 -0.315 0.000 2.085 118 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 118 E C 1.986 178.491 176.600 -0.157 0.000 0.994 118 E CA 1.487 57.766 56.400 -0.203 0.000 0.801 118 E CB -0.046 29.686 29.700 0.053 0.000 0.743 118 E HN 0.750 nan 8.360 nan 0.000 0.453 119 E N 0.502 120.622 120.200 -0.134 0.000 2.160 119 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 119 E C 1.269 177.731 176.600 -0.230 0.000 0.991 119 E CA 0.780 57.087 56.400 -0.154 0.000 0.810 119 E CB 0.010 29.651 29.700 -0.099 0.000 0.742 119 E HN 0.260 nan 8.360 nan 0.000 0.466 120 L N 0.509 121.603 121.223 -0.215 0.000 3.017 120 L HA 0.242 4.582 4.340 -0.001 0.000 0.255 120 L C 0.086 176.819 176.870 -0.228 0.000 1.247 120 L CA -0.805 53.922 54.840 -0.189 0.000 1.038 120 L CB 0.690 42.696 42.059 -0.089 0.000 1.380 120 L HN 0.103 nan 8.230 nan 0.000 0.548 121 C N 0.837 119.922 119.300 -0.358 0.000 2.637 121 C HA 0.057 4.516 4.460 -0.001 0.000 0.418 121 C C 1.828 176.654 174.990 -0.273 0.000 1.319 121 C CA -0.149 58.669 59.018 -0.333 0.000 1.949 121 C CB 0.358 27.879 27.740 -0.365 0.000 2.639 121 C HN 0.617 nan 8.230 nan 0.000 0.594 122 E N 2.451 122.502 120.200 -0.250 0.000 2.418 122 E HA -0.049 4.301 4.350 -0.001 0.000 0.197 122 E C 0.123 176.372 176.600 -0.585 0.000 1.026 122 E CA 1.168 57.312 56.400 -0.426 0.000 0.862 122 E CB 0.128 29.443 29.700 -0.641 0.000 0.799 122 E HN 0.832 nan 8.360 nan 0.000 0.518 123 F N 0.261 120.221 119.950 0.016 0.000 2.735 123 F HA 0.227 4.754 4.527 -0.001 0.000 0.304 123 F C 0.733 176.472 175.800 -0.102 0.000 1.119 123 F CA -0.801 57.218 58.000 0.032 0.000 1.280 123 F CB 0.508 39.551 39.000 0.072 0.000 0.994 123 F HN -0.225 nan 8.300 nan 0.000 0.520 124 R N 2.310 122.659 120.500 -0.252 0.000 2.490 124 R HA 0.272 4.612 4.340 -0.001 0.000 0.280 124 R C -2.694 173.489 176.300 -0.196 0.000 1.077 124 R CA -1.413 54.262 56.100 -0.709 0.000 1.065 124 R CB 0.447 30.044 30.300 -1.172 0.000 1.003 124 R HN -0.122 nan 8.270 nan 0.000 0.470 125 P HA 0.010 nan 4.420 nan 0.000 0.271 125 P C -1.250 176.101 177.300 0.086 0.000 1.233 125 P CA 0.138 63.264 63.100 0.044 0.000 0.764 125 P CB 0.222 31.923 31.700 0.002 0.000 0.825 126 Y N 1.210 121.532 120.300 0.037 0.000 2.425 126 Y HA 0.175 4.724 4.550 -0.001 0.000 0.331 126 Y C 1.651 177.595 175.900 0.074 0.000 1.157 126 Y CA 0.350 58.492 58.100 0.070 0.000 1.372 126 Y CB 0.292 38.745 38.460 -0.013 0.000 1.253 126 Y HN 0.353 nan 8.280 nan 0.000 0.536 127 S N 1.506 117.365 115.700 0.265 0.000 2.713 127 S HA 0.273 4.742 4.470 -0.001 0.000 0.277 127 S C -0.197 174.671 174.600 0.446 0.000 1.168 127 S CA -1.191 57.164 58.200 0.259 0.000 0.994 127 S CB 0.981 64.277 63.200 0.159 0.000 1.054 127 S HN 0.827 nan 8.310 nan 0.000 0.555 128 C N 3.354 122.932 119.300 0.464 0.000 2.627 128 C HA 0.409 4.868 4.460 -0.001 0.000 0.404 128 C C -0.760 174.343 174.990 0.187 0.000 1.340 128 C CA -1.543 57.712 59.018 0.395 0.000 1.758 128 C CB -0.205 27.791 27.740 0.427 0.000 2.501 128 C HN 0.776 nan 8.230 nan 0.000 0.588 129 P HA 0.059 nan 4.420 nan 0.000 0.247 129 P C 0.312 177.586 177.300 -0.043 0.000 1.225 129 P CA 0.156 63.280 63.100 0.039 0.000 0.768 129 P CB -0.349 31.367 31.700 0.026 0.000 1.020 130 C N 3.171 122.406 119.300 -0.108 0.000 2.652 130 C HA 0.269 4.728 4.460 -0.001 0.000 0.412 130 C C -1.538 173.400 174.990 -0.086 0.000 1.294 130 C CA -1.147 57.757 59.018 -0.190 0.000 2.127 130 C CB 0.145 27.637 27.740 -0.413 0.000 2.691 130 C HN 0.304 nan 8.230 nan 0.000 0.615 131 P HA 0.414 nan 4.420 nan 0.000 0.268 131 P C 0.200 177.481 177.300 -0.033 0.000 1.205 131 P CA 1.013 64.091 63.100 -0.038 0.000 0.771 131 P CB 0.464 32.151 31.700 -0.022 0.000 0.858 132 G N 1.553 110.338 108.800 -0.024 0.000 2.526 132 G HA2 0.140 4.099 3.960 -0.001 0.000 0.250 132 G HA3 0.140 4.099 3.960 -0.001 0.000 0.250 132 G C -0.006 174.895 174.900 0.000 0.000 1.289 132 G CA -0.085 45.004 45.100 -0.018 0.000 0.947 132 G HN 0.638 nan 8.290 nan 0.000 0.517 133 A N -1.039 121.786 122.820 0.008 0.000 2.551 133 A HA 0.652 4.972 4.320 -0.001 0.000 0.252 133 A C 2.169 179.778 177.584 0.041 0.000 1.199 133 A CA 1.266 53.317 52.037 0.024 0.000 0.972 133 A CB -0.280 18.727 19.000 0.011 0.000 1.153 133 A HN 2.267 nan 8.150 nan 0.000 0.559 134 S N -0.681 115.044 115.700 0.042 0.000 2.353 134 S HA -0.156 4.313 4.470 -0.001 0.000 0.222 134 S C 1.116 175.771 174.600 0.092 0.000 1.035 134 S CA 1.083 59.317 58.200 0.056 0.000 1.025 134 S CB -1.170 62.059 63.200 0.048 0.000 0.902 134 S HN 0.806 nan 8.310 nan 0.000 0.440 135 C N 3.031 122.413 119.300 0.135 0.000 2.566 135 C HA 0.521 4.981 4.460 -0.001 0.000 0.393 135 C C 0.978 176.088 174.990 0.199 0.000 1.309 135 C CA -0.607 58.535 59.018 0.208 0.000 1.801 135 C CB -0.543 27.397 27.740 0.333 0.000 2.493 135 C HN 0.532 nan 8.230 nan 0.000 0.575 136 K N 4.362 124.869 120.400 0.178 0.000 2.410 136 K HA 0.141 4.460 4.320 -0.001 0.000 0.200 136 K C -0.006 176.683 176.600 0.148 0.000 1.023 136 K CA -0.170 56.198 56.287 0.136 0.000 1.149 136 K CB -0.045 32.502 32.500 0.078 0.000 0.859 136 K HN 0.850 nan 8.250 nan 0.000 0.514 137 W N 2.081 123.374 121.300 -0.012 0.000 2.187 137 W HA -0.027 4.632 4.660 -0.001 0.000 0.348 137 W C 0.065 176.522 176.519 -0.104 0.000 1.282 137 W CA 0.642 57.902 57.345 -0.142 0.000 1.271 137 W CB 0.428 29.604 29.460 -0.472 0.000 1.170 137 W HN 0.086 nan 8.180 nan 0.000 0.583 138 Q N 3.556 122.719 119.800 -1.062 0.000 2.456 138 Q HA 0.642 4.982 4.340 -0.001 0.000 0.284 138 Q C -0.586 174.400 176.000 -1.689 0.000 1.061 138 Q CA -0.350 54.863 55.803 -0.983 0.000 0.799 138 Q CB 2.108 30.575 28.738 -0.451 0.000 1.445 138 Q HN 0.852 nan 8.270 nan 0.000 0.411 139 G N 0.570 108.755 108.800 -1.025 0.000 2.324 139 G HA2 0.231 4.190 3.960 -0.001 0.000 0.293 139 G HA3 0.231 4.190 3.960 -0.001 0.000 0.293 139 G C -1.334 173.498 174.900 -0.113 0.000 1.297 139 G CA -0.228 44.481 45.100 -0.653 0.000 0.853 139 G HN 0.773 nan 8.290 nan 0.000 0.535 140 S N -0.594 115.117 115.700 0.018 0.000 2.617 140 S HA 0.441 4.911 4.470 -0.001 0.000 0.269 140 S C 1.532 176.124 174.600 -0.014 0.000 1.292 140 S CA 0.143 58.397 58.200 0.089 0.000 1.010 140 S CB 1.627 64.878 63.200 0.084 0.000 0.944 140 S HN 1.733 nan 8.310 nan 0.000 0.536 141 L N 0.963 122.029 121.223 -0.262 0.000 2.081 141 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 141 L C 1.266 178.005 176.870 -0.219 0.000 1.080 141 L CA 2.120 56.611 54.840 -0.582 0.000 0.754 141 L CB -1.305 40.400 42.059 -0.591 0.000 0.893 141 L HN 0.774 nan 8.230 nan 0.000 0.433 142 D N -0.386 119.968 120.400 -0.077 0.000 2.348 142 D HA 0.003 4.642 4.640 -0.001 0.000 0.216 142 D C 1.945 178.260 176.300 0.025 0.000 0.970 142 D CA 1.046 55.035 54.000 -0.019 0.000 0.889 142 D CB -0.041 40.765 40.800 0.010 0.000 0.912 142 D HN 0.545 nan 8.370 nan 0.000 0.524 143 A N -0.155 122.720 122.820 0.092 0.000 2.169 143 A HA 0.109 4.429 4.320 -0.001 0.000 0.210 143 A C 2.105 179.776 177.584 0.145 0.000 1.168 143 A CA -0.056 52.099 52.037 0.196 0.000 0.813 143 A CB -0.069 19.155 19.000 0.374 0.000 0.861 143 A HN 0.086 nan 8.150 nan 0.000 0.481 144 V N 0.290 120.251 119.914 0.078 0.000 2.231 144 V HA -0.350 3.770 4.120 -0.001 0.000 0.248 144 V C 2.695 178.685 176.094 -0.174 0.000 1.054 144 V CA 2.326 64.560 62.300 -0.109 0.000 1.015 144 V CB -0.649 31.129 31.823 -0.075 0.000 0.638 144 V HN 0.513 nan 8.190 nan 0.000 0.444 145 M N -0.898 118.622 119.600 -0.134 0.000 2.080 145 M HA -0.112 4.368 4.480 -0.001 0.000 0.260 145 M C 0.245 176.454 176.300 -0.151 0.000 1.068 145 M CA 2.184 57.377 55.300 -0.178 0.000 1.109 145 M CB -2.632 29.842 32.600 -0.210 0.000 1.342 145 M HN 0.270 nan 8.290 nan 0.000 0.405 146 P HA -0.144 nan 4.420 nan 0.000 0.218 146 P C 1.450 178.719 177.300 -0.053 0.000 1.149 146 P CA 1.349 64.422 63.100 -0.045 0.000 0.817 146 P CB -0.228 31.476 31.700 0.007 0.000 0.785 147 H N -0.157 118.756 119.070 -0.262 0.000 2.326 147 H HA -0.050 4.505 4.556 -0.001 0.000 0.301 147 H C 1.718 176.884 175.328 -0.269 0.000 1.081 147 H CA 1.479 57.260 56.048 -0.444 0.000 1.334 147 H CB -1.111 27.951 29.762 -1.167 0.000 1.385 147 H HN -0.022 nan 8.280 nan 0.000 0.504 148 L N -0.513 120.458 121.223 -0.420 0.000 2.046 148 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 148 L C 2.698 179.452 176.870 -0.194 0.000 1.077 148 L CA 1.516 56.194 54.840 -0.269 0.000 0.747 148 L CB -0.435 41.499 42.059 -0.209 0.000 0.896 148 L HN 0.352 nan 8.230 nan 0.000 0.432 149 M N -1.480 118.022 119.600 -0.163 0.000 2.175 149 M HA -0.203 4.276 4.480 -0.001 0.000 0.264 149 M C 2.376 178.605 176.300 -0.119 0.000 1.063 149 M CA 1.417 56.644 55.300 -0.122 0.000 1.119 149 M CB -0.601 31.941 32.600 -0.096 0.000 1.377 149 M HN 0.320 nan 8.290 nan 0.000 0.415 150 H N 0.045 118.998 119.070 -0.195 0.000 2.372 150 H HA -0.014 4.541 4.556 -0.001 0.000 0.301 150 H C 1.684 176.866 175.328 -0.242 0.000 1.065 150 H CA 1.298 57.245 56.048 -0.169 0.000 1.364 150 H CB 0.447 30.145 29.762 -0.107 0.000 1.406 150 H HN 0.303 nan 8.280 nan 0.000 0.521 151 Q N -0.046 119.597 119.800 -0.260 0.000 2.378 151 Q HA 0.061 4.400 4.340 -0.001 0.000 0.216 151 Q C -0.081 175.442 176.000 -0.796 0.000 0.892 151 Q CA 0.358 55.843 55.803 -0.531 0.000 0.931 151 Q CB 0.665 28.971 28.738 -0.722 0.000 1.086 151 Q HN 0.590 nan 8.270 nan 0.000 0.528 152 H N 0.501 119.434 119.070 -0.229 0.000 2.423 152 H HA 0.266 4.822 4.556 -0.001 0.000 0.237 152 H C 0.524 175.766 175.328 -0.143 0.000 1.391 152 H CA -0.341 55.600 56.048 -0.179 0.000 1.453 152 H CB 0.833 30.468 29.762 -0.213 0.000 1.484 152 H HN -0.097 nan 8.280 nan 0.000 0.505 153 K N 0.437 120.800 120.400 -0.062 0.000 2.283 153 K HA -0.002 4.318 4.320 -0.001 0.000 0.202 153 K C 1.319 177.905 176.600 -0.024 0.000 1.048 153 K CA 0.207 56.460 56.287 -0.057 0.000 0.948 153 K CB 0.203 32.661 32.500 -0.071 0.000 0.742 153 K HN 0.155 nan 8.250 nan 0.000 0.458 154 S N 1.023 116.720 115.700 -0.006 0.000 2.727 154 S HA 0.046 4.515 4.470 -0.001 0.000 0.226 154 S C 0.611 175.218 174.600 0.011 0.000 0.963 154 S CA 0.201 58.404 58.200 0.005 0.000 0.950 154 S CB -0.175 63.025 63.200 -0.001 0.000 0.779 154 S HN 0.082 nan 8.310 nan 0.000 0.532 155 I N 2.229 122.795 120.570 -0.007 0.000 2.365 155 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 155 I C 0.443 176.551 176.117 -0.015 0.000 1.004 155 I CA -0.094 61.188 61.300 -0.029 0.000 1.311 155 I CB 0.864 38.825 38.000 -0.064 0.000 1.401 155 I HN -0.137 nan 8.210 nan 0.000 0.491 156 T N 5.473 120.021 114.554 -0.010 0.000 2.762 156 T HA 0.281 4.630 4.350 -0.001 0.000 0.303 156 T C 0.461 175.149 174.700 -0.021 0.000 0.977 156 T CA -0.326 61.788 62.100 0.023 0.000 0.961 156 T CB 0.346 69.287 68.868 0.122 0.000 0.944 156 T HN 0.521 nan 8.240 nan 0.000 0.481 157 T N 5.073 119.618 114.554 -0.015 0.000 2.889 157 T HA 0.639 4.988 4.350 -0.001 0.000 0.291 157 T C -0.092 174.613 174.700 0.007 0.000 0.995 157 T CA -0.539 61.549 62.100 -0.019 0.000 1.092 157 T CB 0.443 69.292 68.868 -0.031 0.000 0.954 157 T HN 0.351 nan 8.240 nan 0.000 0.506 158 L N 2.072 123.304 121.223 0.014 0.000 2.424 158 L HA 0.464 4.804 4.340 -0.001 0.000 0.258 158 L C -0.739 176.142 176.870 0.020 0.000 0.995 158 L CA -1.259 53.594 54.840 0.022 0.000 0.821 158 L CB 2.303 44.380 42.059 0.030 0.000 1.383 158 L HN 0.385 nan 8.230 nan 0.000 0.410 159 Q N 1.365 121.170 119.800 0.007 0.000 2.282 159 Q HA 0.764 5.103 4.340 -0.001 0.000 0.260 159 Q C 0.009 175.988 176.000 -0.036 0.000 0.964 159 Q CA -0.444 55.353 55.803 -0.010 0.000 0.880 159 Q CB 2.340 31.072 28.738 -0.010 0.000 1.286 159 Q HN 0.830 nan 8.270 nan 0.000 0.445 160 G N 1.283 110.037 108.800 -0.076 0.000 2.459 160 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.685 160 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.685 160 G C -0.002 174.797 174.900 -0.168 0.000 1.303 160 G CA -0.154 44.876 45.100 -0.116 0.000 0.907 160 G HN 0.655 nan 8.290 nan 0.000 0.632 161 E N -0.849 119.214 120.200 -0.229 0.000 2.472 161 E HA 0.170 4.519 4.350 -0.001 0.000 0.196 161 E C -0.152 176.379 176.600 -0.114 0.000 1.033 161 E CA 0.170 56.413 56.400 -0.261 0.000 0.886 161 E CB 0.935 30.372 29.700 -0.439 0.000 0.944 161 E HN 0.291 nan 8.360 nan 0.000 0.492 162 D N 1.582 121.937 120.400 -0.075 0.000 2.363 162 D HA 0.230 4.870 4.640 -0.001 0.000 0.258 162 D C -0.783 175.504 176.300 -0.022 0.000 1.259 162 D CA -0.471 53.509 54.000 -0.033 0.000 0.921 162 D CB 0.800 41.588 40.800 -0.020 0.000 1.201 162 D HN 0.160 nan 8.370 nan 0.000 0.524 163 I N -0.956 119.609 120.570 -0.009 0.000 3.237 163 I HA 0.676 4.845 4.170 -0.001 0.000 0.308 163 I C -0.899 175.238 176.117 0.033 0.000 1.093 163 I CA -0.912 60.396 61.300 0.013 0.000 1.001 163 I CB 1.649 39.662 38.000 0.021 0.000 1.245 163 I HN -0.098 nan 8.210 nan 0.000 0.485 164 V N 2.520 122.465 119.914 0.052 0.000 2.447 164 V HA 0.365 4.485 4.120 -0.001 0.000 0.292 164 V C -1.107 175.061 176.094 0.122 0.000 1.021 164 V CA -0.270 62.063 62.300 0.055 0.000 0.850 164 V CB 1.058 32.888 31.823 0.011 0.000 1.005 164 V HN 0.630 nan 8.190 nan 0.000 0.426 165 F N 6.573 126.506 119.950 -0.029 0.000 2.411 165 F HA 0.684 5.211 4.527 -0.001 0.000 0.350 165 F C -0.614 175.156 175.800 -0.049 0.000 1.114 165 F CA -1.324 56.663 58.000 -0.022 0.000 1.135 165 F CB 1.402 40.397 39.000 -0.009 0.000 1.120 165 F HN 0.385 nan 8.300 nan 0.000 0.495 166 L N 6.870 127.742 121.223 -0.586 0.000 2.264 166 L HA 0.626 4.966 4.340 -0.001 0.000 0.287 166 L C -0.492 175.773 176.870 -1.009 0.000 1.039 166 L CA -0.347 54.117 54.840 -0.627 0.000 0.829 166 L CB 0.461 42.369 42.059 -0.252 0.000 1.211 166 L HN 0.750 nan 8.230 nan 0.000 0.427 167 A N 3.539 125.703 122.820 -1.093 0.000 2.316 167 A HA 0.555 4.875 4.320 -0.001 0.000 0.311 167 A C 0.449 177.765 177.584 -0.447 0.000 1.339 167 A CA -0.077 51.379 52.037 -0.968 0.000 0.960 167 A CB -0.306 17.915 19.000 -1.299 0.000 1.152 167 A HN 0.744 nan 8.150 nan 0.000 0.547 168 T N 0.017 114.540 114.554 -0.052 0.000 2.882 168 T HA 0.426 4.775 4.350 -0.001 0.000 0.287 168 T C -0.110 174.745 174.700 0.257 0.000 1.014 168 T CA -0.072 62.070 62.100 0.070 0.000 1.049 168 T CB 0.525 69.452 68.868 0.098 0.000 1.001 168 T HN 0.635 nan 8.240 nan 0.000 0.525 169 D N 0.353 120.853 120.400 0.167 0.000 2.697 169 D HA -0.154 4.485 4.640 -0.001 0.000 0.238 169 D C 1.127 177.633 176.300 0.343 0.000 1.152 169 D CA 0.941 55.071 54.000 0.217 0.000 0.666 169 D CB -1.482 39.443 40.800 0.209 0.000 1.037 169 D HN 0.805 nan 8.370 nan 0.000 0.423 170 I N -3.141 117.561 120.570 0.221 0.000 2.493 170 I HA -0.195 3.974 4.170 -0.001 0.000 0.254 170 I C 1.646 177.978 176.117 0.359 0.000 1.160 170 I CA 0.919 62.384 61.300 0.276 0.000 1.445 170 I CB -0.177 37.789 38.000 -0.056 0.000 1.086 170 I HN -0.105 nan 8.210 nan 0.000 0.433 171 N N 1.693 120.530 118.700 0.229 0.000 2.446 171 N HA 0.194 4.933 4.740 -0.001 0.000 0.179 171 N C 0.706 176.312 175.510 0.161 0.000 1.054 171 N CA 0.335 53.498 53.050 0.189 0.000 0.905 171 N CB -0.078 38.485 38.487 0.127 0.000 0.973 171 N HN 0.368 nan 8.380 nan 0.000 0.448 172 L N 2.027 123.353 121.223 0.171 0.000 2.525 172 L HA 0.033 4.372 4.340 -0.001 0.000 0.278 172 L C -1.052 175.877 176.870 0.099 0.000 1.218 172 L CA -0.935 53.978 54.840 0.121 0.000 0.878 172 L CB 0.343 42.469 42.059 0.112 0.000 1.127 172 L HN -0.143 nan 8.230 nan 0.000 0.492 173 P HA -0.066 nan 4.420 nan 0.000 0.236 173 P C 0.977 178.286 177.300 0.016 0.000 1.172 173 P CA 0.634 63.756 63.100 0.036 0.000 0.759 173 P CB 0.311 32.028 31.700 0.028 0.000 0.843 174 G N -1.553 107.254 108.800 0.012 0.000 3.079 174 G HA2 0.335 4.294 3.960 -0.001 0.000 0.233 174 G HA3 0.335 4.294 3.960 -0.001 0.000 0.233 174 G C 0.361 175.220 174.900 -0.069 0.000 1.062 174 G CA 0.178 45.263 45.100 -0.024 0.000 0.809 174 G HN 0.345 nan 8.290 nan 0.000 0.535 175 A N 0.174 122.965 122.820 -0.049 0.000 2.450 175 A HA 0.605 4.924 4.320 -0.001 0.000 0.255 175 A C 0.766 178.221 177.584 -0.216 0.000 1.096 175 A CA 0.110 52.029 52.037 -0.196 0.000 0.778 175 A CB 1.144 20.168 19.000 0.040 0.000 1.031 175 A HN 0.389 nan 8.150 nan 0.000 0.494 176 V N 1.654 121.314 119.914 -0.423 0.000 3.180 176 V HA 0.189 4.308 4.120 -0.001 0.000 0.246 176 V C -0.078 175.902 176.094 -0.190 0.000 1.545 176 V CA 0.438 62.611 62.300 -0.211 0.000 1.138 176 V CB 0.395 32.134 31.823 -0.139 0.000 0.978 176 V HN 0.823 nan 8.190 nan 0.000 0.437 177 D N -0.942 119.199 120.400 -0.432 0.000 2.732 177 D HA 0.369 5.008 4.640 -0.001 0.000 0.229 177 D C -1.709 174.421 176.300 -0.285 0.000 1.152 177 D CA -0.187 53.717 54.000 -0.160 0.000 0.854 177 D CB 2.467 43.214 40.800 -0.087 0.000 1.590 177 D HN 0.123 nan 8.370 nan 0.000 0.468 178 W N 1.808 123.194 121.300 0.142 0.000 2.830 178 W HA 0.423 5.083 4.660 -0.001 0.000 0.335 178 W C -1.071 175.489 176.519 0.068 0.000 1.043 178 W CA -0.673 56.798 57.345 0.211 0.000 1.239 178 W CB 1.949 31.670 29.460 0.437 0.000 1.378 178 W HN -0.021 nan 8.180 nan 0.000 0.456 179 V N 5.056 125.054 119.914 0.140 0.000 2.656 179 V HA 0.560 4.679 4.120 -0.001 0.000 0.307 179 V C -0.051 175.899 176.094 -0.240 0.000 1.051 179 V CA -0.834 61.420 62.300 -0.077 0.000 0.893 179 V CB 2.268 34.048 31.823 -0.072 0.000 0.999 179 V HN 0.508 nan 8.190 nan 0.000 0.426 180 M N 5.482 124.854 119.600 -0.379 0.000 2.378 180 M HA 0.571 5.051 4.480 -0.001 0.000 0.289 180 M C -2.148 174.023 176.300 -0.214 0.000 1.136 180 M CA -0.501 54.562 55.300 -0.396 0.000 0.917 180 M CB 2.197 34.289 32.600 -0.847 0.000 1.669 180 M HN 0.564 nan 8.290 nan 0.000 0.461 181 M N 3.717 123.242 119.600 -0.125 0.000 2.180 181 M HA 0.373 4.853 4.480 -0.001 0.000 0.350 181 M C -0.739 175.564 176.300 0.006 0.000 1.125 181 M CA -0.076 55.192 55.300 -0.054 0.000 1.031 181 M CB 1.366 33.922 32.600 -0.073 0.000 1.623 181 M HN 0.762 nan 8.290 nan 0.000 0.451 182 Q N 2.439 122.282 119.800 0.071 0.000 2.333 182 Q HA 0.466 4.806 4.340 -0.001 0.000 0.265 182 Q C -0.839 175.274 176.000 0.187 0.000 0.989 182 Q CA -0.382 55.477 55.803 0.094 0.000 0.842 182 Q CB 1.249 30.024 28.738 0.062 0.000 1.262 182 Q HN 0.757 nan 8.270 nan 0.000 0.451 183 S N 2.994 118.775 115.700 0.135 0.000 2.433 183 S HA 0.803 5.273 4.470 -0.001 0.000 0.310 183 S C -0.366 174.215 174.600 -0.032 0.000 1.097 183 S CA -0.534 57.719 58.200 0.089 0.000 1.103 183 S CB 0.406 63.689 63.200 0.138 0.000 0.992 183 S HN 0.784 nan 8.310 nan 0.000 0.469 184 C N 0.245 119.518 119.300 -0.046 0.000 3.303 184 C HA 0.713 5.173 4.460 -0.001 0.000 0.340 184 C C -0.025 174.948 174.990 -0.027 0.000 1.274 184 C CA -1.397 57.487 59.018 -0.223 0.000 1.234 184 C CB -1.249 26.198 27.740 -0.488 0.000 1.532 184 C HN 1.094 nan 8.230 nan 0.000 0.483 185 F N 1.131 121.159 119.950 0.132 0.000 3.100 185 F HA -0.085 4.442 4.527 -0.001 0.000 0.284 185 F C 1.790 177.733 175.800 0.238 0.000 0.875 185 F CA 1.820 59.965 58.000 0.242 0.000 1.039 185 F CB -1.507 37.740 39.000 0.411 0.000 1.111 185 F HN 2.196 nan 8.300 nan 0.000 0.575 186 G N -1.500 107.374 108.800 0.123 0.000 2.162 186 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 186 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 186 G C -0.012 174.618 174.900 -0.450 0.000 0.976 186 G CA 0.311 45.321 45.100 -0.150 0.000 0.655 186 G HN 0.481 nan 8.290 nan 0.000 0.533 187 F N -0.613 119.227 119.950 -0.183 0.000 2.661 187 F HA 0.770 5.297 4.527 -0.001 0.000 0.347 187 F C 0.489 175.929 175.800 -0.600 0.000 1.086 187 F CA -1.048 56.719 58.000 -0.388 0.000 1.016 187 F CB 1.418 40.158 39.000 -0.434 0.000 1.368 187 F HN -0.017 nan 8.300 nan 0.000 0.505 188 H N 0.827 119.827 119.070 -0.117 0.000 2.658 188 H HA 0.360 4.915 4.556 -0.001 0.000 0.337 188 H C -1.547 173.574 175.328 -0.345 0.000 1.009 188 H CA -0.720 55.250 56.048 -0.130 0.000 1.231 188 H CB 1.381 31.085 29.762 -0.096 0.000 1.508 188 H HN 0.284 nan 8.280 nan 0.000 0.517 189 F N 2.603 122.568 119.950 0.025 0.000 2.426 189 F HA 0.286 4.813 4.527 -0.001 0.000 0.348 189 F C 0.673 176.430 175.800 -0.071 0.000 1.124 189 F CA -0.609 57.354 58.000 -0.061 0.000 1.008 189 F CB 1.519 40.446 39.000 -0.122 0.000 1.139 189 F HN 0.293 nan 8.300 nan 0.000 0.452 190 M N 5.764 125.392 119.600 0.047 0.000 2.105 190 M HA 0.384 4.863 4.480 -0.001 0.000 0.350 190 M C -1.413 174.861 176.300 -0.044 0.000 1.308 190 M CA -0.979 54.306 55.300 -0.024 0.000 1.108 190 M CB 0.668 33.236 32.600 -0.052 0.000 1.622 190 M HN 0.603 nan 8.290 nan 0.000 0.468 191 L N 7.327 128.499 121.223 -0.085 0.000 2.275 191 L HA 0.600 4.939 4.340 -0.001 0.000 0.288 191 L C -1.488 175.335 176.870 -0.077 0.000 1.046 191 L CA -0.164 54.623 54.840 -0.089 0.000 0.805 191 L CB 1.378 43.359 42.059 -0.129 0.000 1.193 191 L HN 0.513 nan 8.230 nan 0.000 0.426 192 V N 6.304 126.226 119.914 0.013 0.000 2.531 192 V HA 0.461 4.580 4.120 -0.001 0.000 0.301 192 V C -0.793 175.411 176.094 0.182 0.000 1.034 192 V CA -0.592 61.755 62.300 0.079 0.000 0.865 192 V CB 1.627 33.485 31.823 0.058 0.000 0.995 192 V HN 0.688 nan 8.190 nan 0.000 0.424 193 L N 4.906 126.309 121.223 0.301 0.000 2.316 193 L HA 0.632 4.972 4.340 -0.001 0.000 0.280 193 L C -0.247 176.923 176.870 0.500 0.000 1.006 193 L CA 0.234 55.307 54.840 0.390 0.000 0.836 193 L CB 1.294 43.598 42.059 0.408 0.000 1.221 193 L HN 0.692 nan 8.230 nan 0.000 0.418 194 E N 3.564 123.999 120.200 0.392 0.000 2.183 194 E HA 0.351 4.700 4.350 -0.001 0.000 0.271 194 E C -1.134 175.652 176.600 0.310 0.000 0.919 194 E CA -0.927 55.670 56.400 0.329 0.000 0.781 194 E CB 2.167 31.973 29.700 0.176 0.000 1.140 194 E HN 0.399 nan 8.360 nan 0.000 0.402 195 K N 3.212 123.745 120.400 0.221 0.000 2.316 195 K HA 0.164 4.484 4.320 -0.001 0.000 0.267 195 K C -1.106 175.439 176.600 -0.092 0.000 1.025 195 K CA -0.306 55.928 56.287 -0.087 0.000 0.896 195 K CB 0.654 33.169 32.500 0.025 0.000 1.124 195 K HN 0.502 nan 8.250 nan 0.000 0.451 196 Q N 2.170 121.904 119.800 -0.111 0.000 2.391 196 Q HA 0.261 4.600 4.340 -0.001 0.000 0.279 196 Q C -1.555 174.395 176.000 -0.082 0.000 1.028 196 Q CA -0.947 54.807 55.803 -0.081 0.000 0.836 196 Q CB 1.598 30.290 28.738 -0.076 0.000 1.414 196 Q HN 0.670 nan 8.270 nan 0.000 0.397 197 E N 1.986 122.133 120.200 -0.089 0.000 2.103 197 E HA 0.281 4.631 4.350 -0.001 0.000 0.254 197 E C -0.403 176.126 176.600 -0.119 0.000 0.940 197 E CA -0.710 55.648 56.400 -0.070 0.000 0.771 197 E CB 1.199 30.878 29.700 -0.035 0.000 1.153 197 E HN 0.569 nan 8.360 nan 0.000 0.428 198 K N 1.613 121.877 120.400 -0.228 0.000 2.002 198 K HA -0.085 4.235 4.320 -0.001 0.000 0.209 198 K C -0.074 176.218 176.600 -0.514 0.000 1.048 198 K CA 1.260 57.257 56.287 -0.482 0.000 0.930 198 K CB -0.142 31.828 32.500 -0.883 0.000 0.714 198 K HN 0.452 nan 8.250 nan 0.000 0.438 199 Y N 2.018 122.361 120.300 0.072 0.000 2.308 199 Y HA 0.093 4.642 4.550 -0.001 0.000 0.329 199 Y C 0.162 176.107 175.900 0.074 0.000 1.111 199 Y CA -1.316 56.830 58.100 0.077 0.000 1.179 199 Y CB 0.524 39.054 38.460 0.116 0.000 1.201 199 Y HN -0.028 nan 8.280 nan 0.000 0.483 200 D N 1.913 122.409 120.400 0.160 0.000 2.458 200 D HA 0.153 4.792 4.640 -0.001 0.000 0.243 200 D C 1.258 177.631 176.300 0.122 0.000 1.146 200 D CA 1.546 55.607 54.000 0.101 0.000 0.877 200 D CB 1.105 41.945 40.800 0.067 0.000 1.176 200 D HN 0.942 nan 8.370 nan 0.000 0.461 201 G N 2.141 110.998 108.800 0.094 0.000 2.328 201 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.256 201 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.256 201 G C 0.395 175.390 174.900 0.159 0.000 1.014 201 G CA 0.395 45.554 45.100 0.099 0.000 0.620 201 G HN 0.766 nan 8.290 nan 0.000 0.530 202 H N 1.275 120.384 119.070 0.065 0.000 2.787 202 H HA 0.511 5.066 4.556 -0.001 0.000 0.275 202 H C -0.003 175.349 175.328 0.039 0.000 1.183 202 H CA -0.529 55.562 56.048 0.072 0.000 1.290 202 H CB 0.438 30.277 29.762 0.128 0.000 1.438 202 H HN 0.272 nan 8.280 nan 0.000 0.487 203 Q N 3.487 123.195 119.800 -0.153 0.000 2.293 203 Q HA 0.131 4.471 4.340 -0.001 0.000 0.263 203 Q C -0.664 175.051 176.000 -0.475 0.000 1.002 203 Q CA 0.252 55.889 55.803 -0.276 0.000 0.910 203 Q CB 0.814 29.410 28.738 -0.237 0.000 1.185 203 Q HN 0.665 nan 8.270 nan 0.000 0.401 204 Q N 1.941 121.470 119.800 -0.452 0.000 2.399 204 Q HA 0.550 4.890 4.340 -0.001 0.000 0.276 204 Q C -1.149 174.448 176.000 -0.673 0.000 1.098 204 Q CA -0.738 54.766 55.803 -0.498 0.000 0.827 204 Q CB 1.697 30.256 28.738 -0.299 0.000 1.386 204 Q HN 0.504 nan 8.270 nan 0.000 0.443 205 F N 0.788 120.313 119.950 -0.708 0.000 2.508 205 F HA 0.534 5.060 4.527 -0.001 0.000 0.325 205 F C -0.768 174.480 175.800 -0.920 0.000 1.090 205 F CA -0.600 56.931 58.000 -0.782 0.000 0.945 205 F CB 1.189 39.266 39.000 -1.538 0.000 1.156 205 F HN 0.360 nan 8.300 nan 0.000 0.463 206 F N 2.110 122.018 119.950 -0.071 0.000 2.499 206 F HA 0.684 5.210 4.527 -0.001 0.000 0.333 206 F C -0.142 175.692 175.800 0.058 0.000 1.138 206 F CA -0.885 57.098 58.000 -0.029 0.000 0.945 206 F CB 1.708 40.687 39.000 -0.034 0.000 1.181 206 F HN 0.487 nan 8.300 nan 0.000 0.435 207 A N 5.191 128.122 122.820 0.184 0.000 2.318 207 A HA 0.896 5.216 4.320 -0.001 0.000 0.317 207 A C -1.193 176.506 177.584 0.191 0.000 1.159 207 A CA -0.667 51.497 52.037 0.212 0.000 0.799 207 A CB 1.127 20.279 19.000 0.253 0.000 1.194 207 A HN 0.860 nan 8.150 nan 0.000 0.479 208 I N 1.912 122.597 120.570 0.191 0.000 3.004 208 I HA 0.586 4.755 4.170 -0.001 0.000 0.305 208 I C -1.656 174.461 176.117 -0.001 0.000 1.312 208 I CA -0.788 60.627 61.300 0.190 0.000 0.992 208 I CB 2.294 40.398 38.000 0.175 0.000 1.282 208 I HN 0.403 nan 8.210 nan 0.000 0.449 209 V N 5.349 125.075 119.914 -0.314 0.000 2.604 209 V HA 0.483 4.603 4.120 -0.001 0.000 0.305 209 V C -0.873 175.068 176.094 -0.255 0.000 1.043 209 V CA -0.452 61.594 62.300 -0.424 0.000 0.888 209 V CB 1.754 33.086 31.823 -0.819 0.000 0.995 209 V HN 0.740 nan 8.190 nan 0.000 0.429 210 Q N 3.896 123.650 119.800 -0.077 0.000 2.356 210 Q HA 0.743 5.082 4.340 -0.001 0.000 0.270 210 Q C -1.303 174.692 176.000 -0.008 0.000 1.058 210 Q CA -0.950 54.848 55.803 -0.009 0.000 0.802 210 Q CB 2.725 31.466 28.738 0.006 0.000 1.303 210 Q HN 0.565 nan 8.270 nan 0.000 0.444 211 L N 3.077 124.278 121.223 -0.036 0.000 2.349 211 L HA 0.288 4.627 4.340 -0.001 0.000 0.275 211 L C -0.594 176.172 176.870 -0.174 0.000 1.115 211 L CA -0.401 54.280 54.840 -0.265 0.000 0.820 211 L CB 0.741 42.624 42.059 -0.294 0.000 1.135 211 L HN 0.709 nan 8.230 nan 0.000 0.445 212 I N 6.419 126.862 120.570 -0.212 0.000 2.270 212 I HA 0.466 4.635 4.170 -0.001 0.000 0.300 212 I C 0.795 176.876 176.117 -0.060 0.000 1.186 212 I CA 0.307 61.549 61.300 -0.097 0.000 1.431 212 I CB -1.461 36.505 38.000 -0.057 0.000 1.485 212 I HN 0.807 nan 8.210 nan 0.000 0.650 213 G N 4.095 112.872 108.800 -0.039 0.000 2.335 213 G HA2 0.277 4.237 3.960 -0.001 0.000 0.291 213 G HA3 0.277 4.237 3.960 -0.001 0.000 0.291 213 G C -0.519 174.436 174.900 0.093 0.000 1.261 213 G CA -0.340 44.771 45.100 0.018 0.000 0.871 213 G HN 0.370 nan 8.290 nan 0.000 0.491 214 T N -1.645 112.973 114.554 0.106 0.000 2.882 214 T HA 0.409 4.759 4.350 -0.001 0.000 0.287 214 T C 1.685 176.430 174.700 0.075 0.000 1.014 214 T CA 0.495 62.668 62.100 0.121 0.000 1.049 214 T CB 1.453 70.376 68.868 0.092 0.000 1.001 214 T HN 0.981 nan 8.240 nan 0.000 0.525 215 R N 1.065 121.611 120.500 0.076 0.000 2.148 215 R HA -0.035 4.304 4.340 -0.001 0.000 0.227 215 R C 2.146 178.466 176.300 0.033 0.000 1.103 215 R CA 1.179 57.312 56.100 0.056 0.000 0.983 215 R CB -0.307 30.022 30.300 0.049 0.000 0.874 215 R HN 0.700 nan 8.270 nan 0.000 0.451 216 K N 1.147 121.560 120.400 0.021 0.000 2.103 216 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 216 K C 1.974 178.560 176.600 -0.024 0.000 1.052 216 K CA 1.457 57.744 56.287 -0.000 0.000 0.945 216 K CB 0.115 32.616 32.500 0.002 0.000 0.722 216 K HN 0.370 nan 8.250 nan 0.000 0.443 217 Q N -0.258 119.532 119.800 -0.016 0.000 2.123 217 Q HA -0.047 4.292 4.340 -0.001 0.000 0.199 217 Q C 2.063 178.033 176.000 -0.049 0.000 0.966 217 Q CA 1.171 56.930 55.803 -0.073 0.000 0.845 217 Q CB -0.026 28.667 28.738 -0.076 0.000 0.907 217 Q HN 0.375 nan 8.270 nan 0.000 0.439 218 A N 1.397 124.234 122.820 0.028 0.000 1.902 218 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 218 A C 1.849 179.503 177.584 0.117 0.000 1.181 218 A CA 1.203 53.323 52.037 0.139 0.000 0.623 218 A CB -0.318 18.747 19.000 0.108 0.000 0.818 218 A HN 0.188 nan 8.150 nan 0.000 0.443 219 E N 0.619 120.833 120.200 0.024 0.000 2.331 219 E HA -0.148 4.202 4.350 -0.001 0.000 0.199 219 E C 0.765 177.309 176.600 -0.093 0.000 1.008 219 E CA 0.734 57.126 56.400 -0.013 0.000 0.843 219 E CB -0.319 29.366 29.700 -0.025 0.000 0.761 219 E HN 0.607 nan 8.360 nan 0.000 0.507 220 N N -0.499 118.067 118.700 -0.223 0.000 2.336 220 N HA 0.056 4.796 4.740 -0.001 0.000 0.189 220 N C 0.020 175.125 175.510 -0.675 0.000 1.113 220 N CA 0.239 53.006 53.050 -0.472 0.000 0.858 220 N CB 0.336 38.440 38.487 -0.638 0.000 0.970 220 N HN 0.049 nan 8.380 nan 0.000 0.471 221 F N 0.081 120.014 119.950 -0.028 0.000 2.639 221 F HA 0.729 5.256 4.527 -0.001 0.000 0.339 221 F C 0.041 175.849 175.800 0.013 0.000 1.071 221 F CA -1.227 56.765 58.000 -0.014 0.000 0.994 221 F CB 1.488 40.544 39.000 0.092 0.000 1.341 221 F HN -0.260 nan 8.300 nan 0.000 0.498 222 A N 0.633 123.597 122.820 0.240 0.000 2.547 222 A HA 0.705 5.025 4.320 -0.001 0.000 0.297 222 A C -2.118 175.556 177.584 0.151 0.000 1.056 222 A CA -0.626 51.493 52.037 0.137 0.000 0.688 222 A CB 1.013 20.018 19.000 0.008 0.000 1.282 222 A HN 0.808 nan 8.150 nan 0.000 0.400 223 Y N 0.048 120.325 120.300 -0.037 0.000 2.570 223 Y HA 0.885 5.435 4.550 -0.001 0.000 0.345 223 Y C -0.375 175.492 175.900 -0.056 0.000 1.014 223 Y CA -1.104 56.962 58.100 -0.057 0.000 1.063 223 Y CB 1.545 39.983 38.460 -0.036 0.000 1.272 223 Y HN 0.809 nan 8.280 nan 0.000 0.477 224 R N 3.898 124.390 120.500 -0.014 0.000 2.575 224 R HA 0.619 4.959 4.340 -0.001 0.000 0.293 224 R C -2.249 174.090 176.300 0.065 0.000 0.983 224 R CA -0.688 55.357 56.100 -0.091 0.000 0.887 224 R CB 1.451 31.705 30.300 -0.077 0.000 1.184 224 R HN 0.992 nan 8.270 nan 0.000 0.445 225 L N 3.582 124.859 121.223 0.090 0.000 2.341 225 L HA 0.532 4.872 4.340 -0.001 0.000 0.278 225 L C -0.341 176.539 176.870 0.016 0.000 1.005 225 L CA -0.682 54.235 54.840 0.128 0.000 0.818 225 L CB 2.066 44.273 42.059 0.247 0.000 1.259 225 L HN 0.624 nan 8.230 nan 0.000 0.418 226 E N 4.002 124.173 120.200 -0.048 0.000 2.248 226 E HA 0.535 4.884 4.350 -0.001 0.000 0.267 226 E C -1.299 175.152 176.600 -0.249 0.000 0.877 226 E CA -0.726 55.595 56.400 -0.131 0.000 0.759 226 E CB 3.090 32.737 29.700 -0.088 0.000 1.182 226 E HN 0.430 nan 8.360 nan 0.000 0.418 227 L N 3.152 124.116 121.223 -0.431 0.000 2.295 227 L HA 0.404 4.743 4.340 -0.001 0.000 0.281 227 L C -0.368 176.223 176.870 -0.466 0.000 1.018 227 L CA -0.645 53.763 54.840 -0.720 0.000 0.841 227 L CB 0.836 41.989 42.059 -1.510 0.000 1.218 227 L HN 0.349 nan 8.230 nan 0.000 0.424 228 N N 2.110 120.723 118.700 -0.144 0.000 2.421 228 N HA 0.610 5.349 4.740 -0.001 0.000 0.285 228 N C -0.170 175.439 175.510 0.164 0.000 1.027 228 N CA -0.013 53.067 53.050 0.050 0.000 0.918 228 N CB 2.735 41.209 38.487 -0.022 0.000 1.152 228 N HN 0.761 nan 8.380 nan 0.000 0.485 229 G N 0.272 109.160 108.800 0.148 0.000 3.086 229 G HA2 0.242 4.201 3.960 -0.001 0.000 0.282 229 G HA3 0.242 4.201 3.960 -0.001 0.000 0.282 229 G C -1.052 173.711 174.900 -0.228 0.000 1.343 229 G CA -0.410 44.587 45.100 -0.172 0.000 0.895 229 G HN 0.534 nan 8.290 nan 0.000 0.557 230 H N 1.488 120.504 119.070 -0.091 0.000 2.934 230 H HA 0.274 4.830 4.556 -0.001 0.000 0.273 230 H C 0.478 175.758 175.328 -0.080 0.000 1.121 230 H CA 0.070 56.075 56.048 -0.071 0.000 1.451 230 H CB 0.329 30.045 29.762 -0.076 0.000 1.469 230 H HN 0.568 nan 8.280 nan 0.000 0.476 231 R N 1.521 122.054 120.500 0.054 0.000 3.531 231 R HA -0.203 4.137 4.340 -0.001 0.000 0.280 231 R C -0.406 175.888 176.300 -0.010 0.000 1.130 231 R CA 0.676 56.786 56.100 0.017 0.000 0.757 231 R CB -1.557 28.749 30.300 0.011 0.000 1.218 231 R HN 0.853 nan 8.270 nan 0.000 0.454 232 R N -1.223 119.273 120.500 -0.007 0.000 2.644 232 R HA 0.566 4.905 4.340 -0.001 0.000 0.257 232 R C -1.334 175.062 176.300 0.160 0.000 1.082 232 R CA -1.175 54.936 56.100 0.018 0.000 0.927 232 R CB 1.815 32.058 30.300 -0.094 0.000 1.258 232 R HN 0.153 nan 8.270 nan 0.000 0.459 233 R N 2.374 122.990 120.500 0.194 0.000 2.548 233 R HA 0.424 4.764 4.340 -0.001 0.000 0.280 233 R C -1.884 174.468 176.300 0.085 0.000 1.061 233 R CA -0.940 55.262 56.100 0.170 0.000 0.915 233 R CB 1.952 32.287 30.300 0.058 0.000 1.210 233 R HN 0.610 nan 8.270 nan 0.000 0.442 234 L N 3.330 124.495 121.223 -0.096 0.000 2.319 234 L HA 0.552 4.892 4.340 -0.001 0.000 0.281 234 L C -1.324 175.445 176.870 -0.167 0.000 1.005 234 L CA 0.189 54.934 54.840 -0.158 0.000 0.828 234 L CB 2.038 43.886 42.059 -0.351 0.000 1.227 234 L HN 0.657 nan 8.230 nan 0.000 0.415 235 T N 4.572 119.095 114.554 -0.052 0.000 2.863 235 T HA 0.438 4.788 4.350 -0.001 0.000 0.285 235 T C -1.581 173.177 174.700 0.097 0.000 1.009 235 T CA -0.402 61.690 62.100 -0.013 0.000 0.989 235 T CB 1.579 70.426 68.868 -0.034 0.000 1.004 235 T HN 0.623 nan 8.240 nan 0.000 0.455 236 W N 2.848 124.079 121.300 -0.116 0.000 2.781 236 W HA 0.528 5.188 4.660 -0.001 0.000 0.333 236 W C -1.555 174.839 176.519 -0.208 0.000 1.047 236 W CA -0.663 56.609 57.345 -0.121 0.000 1.236 236 W CB 1.306 30.721 29.460 -0.076 0.000 1.394 236 W HN 0.708 nan 8.180 nan 0.000 0.466 237 E N 3.716 123.348 120.200 -0.948 0.000 2.234 237 E HA 0.727 5.077 4.350 -0.001 0.000 0.266 237 E C -0.708 175.157 176.600 -1.224 0.000 0.877 237 E CA -0.447 55.405 56.400 -0.914 0.000 0.758 237 E CB 2.251 31.657 29.700 -0.489 0.000 1.170 237 E HN 0.504 nan 8.360 nan 0.000 0.415 238 A N 1.808 123.980 122.820 -1.079 0.000 2.536 238 A HA 0.603 4.923 4.320 -0.001 0.000 0.293 238 A C -0.959 176.480 177.584 -0.242 0.000 1.119 238 A CA -0.827 50.813 52.037 -0.661 0.000 0.654 238 A CB 1.461 20.133 19.000 -0.548 0.000 1.291 238 A HN 0.397 nan 8.150 nan 0.000 0.439 239 T N 3.035 117.615 114.554 0.043 0.000 2.817 239 T HA 0.548 4.897 4.350 -0.001 0.000 0.293 239 T C -2.545 172.406 174.700 0.419 0.000 0.964 239 T CA -0.485 61.738 62.100 0.206 0.000 1.085 239 T CB 0.703 69.644 68.868 0.122 0.000 0.921 239 T HN 0.395 nan 8.240 nan 0.000 0.502 240 P HA 0.207 nan 4.420 nan 0.000 0.268 240 P C 0.079 177.504 177.300 0.209 0.000 1.205 240 P CA -0.517 62.754 63.100 0.284 0.000 0.771 240 P CB 0.570 32.432 31.700 0.271 0.000 0.858 241 R N 1.141 121.731 120.500 0.150 0.000 2.560 241 R HA 0.365 4.704 4.340 -0.001 0.000 0.270 241 R C 0.469 176.823 176.300 0.090 0.000 1.074 241 R CA -0.347 55.827 56.100 0.122 0.000 1.140 241 R CB 0.562 30.928 30.300 0.111 0.000 1.073 241 R HN 0.398 nan 8.270 nan 0.000 0.527 242 S N 1.126 116.879 115.700 0.088 0.000 2.562 242 S HA 0.151 4.621 4.470 -0.001 0.000 0.275 242 S C 1.903 176.561 174.600 0.096 0.000 1.281 242 S CA -0.790 57.461 58.200 0.085 0.000 1.045 242 S CB 0.412 63.672 63.200 0.100 0.000 0.962 242 S HN 0.568 nan 8.310 nan 0.000 0.503 243 I N 1.778 122.408 120.570 0.099 0.000 2.530 243 I HA -0.120 4.050 4.170 -0.001 0.000 0.257 243 I C 1.900 178.106 176.117 0.149 0.000 1.179 243 I CA 1.356 62.726 61.300 0.116 0.000 1.440 243 I CB -0.576 37.499 38.000 0.125 0.000 1.087 243 I HN 0.650 nan 8.210 nan 0.000 0.440 244 H N 1.761 120.857 119.070 0.044 0.000 2.387 244 H HA -0.062 4.494 4.556 -0.001 0.000 0.299 244 H C 2.091 177.369 175.328 -0.083 0.000 1.090 244 H CA 1.840 57.807 56.048 -0.136 0.000 1.332 244 H CB -0.008 29.588 29.762 -0.277 0.000 1.386 244 H HN 0.568 nan 8.280 nan 0.000 0.516 245 E N -0.411 119.848 120.200 0.097 0.000 2.028 245 E HA 0.126 4.476 4.350 -0.001 0.000 0.190 245 E C 1.088 177.714 176.600 0.043 0.000 0.984 245 E CA 0.653 57.080 56.400 0.044 0.000 0.800 245 E CB 0.219 29.949 29.700 0.050 0.000 0.758 245 E HN 0.490 nan 8.360 nan 0.000 0.448 246 G N -0.343 108.492 108.800 0.059 0.000 2.409 246 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.421 246 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.421 246 G C 0.153 175.077 174.900 0.040 0.000 1.259 246 G CA -0.320 44.808 45.100 0.047 0.000 1.011 246 G HN 0.135 nan 8.290 nan 0.000 0.497 247 I N 0.585 121.169 120.570 0.023 0.000 3.971 247 I HA 0.221 4.390 4.170 -0.001 0.000 0.303 247 I C 2.922 179.032 176.117 -0.011 0.000 1.233 247 I CA 0.962 62.273 61.300 0.018 0.000 1.346 247 I CB -0.186 37.820 38.000 0.010 0.000 1.273 247 I HN 0.778 nan 8.210 nan 0.000 0.448 248 A N 1.255 124.059 122.820 -0.028 0.000 1.954 248 A HA -0.292 4.027 4.320 -0.001 0.000 0.222 248 A C 2.296 179.846 177.584 -0.055 0.000 1.199 248 A CA 3.015 55.018 52.037 -0.057 0.000 0.657 248 A CB -1.210 17.764 19.000 -0.043 0.000 0.823 248 A HN 0.408 nan 8.150 nan 0.000 0.463 249 T N -0.312 114.231 114.554 -0.019 0.000 2.812 249 T HA 0.135 4.484 4.350 -0.001 0.000 0.264 249 T C 2.272 176.978 174.700 0.010 0.000 1.042 249 T CA 1.414 63.511 62.100 -0.005 0.000 1.140 249 T CB -0.465 68.410 68.868 0.013 0.000 0.870 249 T HN 0.650 nan 8.240 nan 0.000 0.445 250 A N 1.365 124.205 122.820 0.032 0.000 1.908 250 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 250 A C 2.291 179.902 177.584 0.046 0.000 1.181 250 A CA 1.237 53.316 52.037 0.070 0.000 0.627 250 A CB -0.822 18.245 19.000 0.111 0.000 0.818 250 A HN 0.507 nan 8.150 nan 0.000 0.445 251 I N -1.590 118.960 120.570 -0.034 0.000 2.252 251 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 251 I C 2.634 178.617 176.117 -0.222 0.000 1.102 251 I CA 1.810 62.995 61.300 -0.191 0.000 1.385 251 I CB -0.254 37.484 38.000 -0.436 0.000 1.064 251 I HN 0.376 nan 8.210 nan 0.000 0.414 252 M N 0.991 120.501 119.600 -0.150 0.000 2.159 252 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 252 M C 1.512 177.815 176.300 0.004 0.000 1.063 252 M CA 1.840 57.082 55.300 -0.096 0.000 1.110 252 M CB -0.416 32.142 32.600 -0.072 0.000 1.374 252 M HN 0.109 nan 8.290 nan 0.000 0.411 253 N N -0.598 118.122 118.700 0.033 0.000 2.336 253 N HA 0.093 4.832 4.740 -0.001 0.000 0.189 253 N C 0.002 175.576 175.510 0.107 0.000 1.113 253 N CA 0.676 53.769 53.050 0.072 0.000 0.858 253 N CB 0.238 38.766 38.487 0.068 0.000 0.970 253 N HN 0.304 nan 8.380 nan 0.000 0.471 254 S N 0.409 116.193 115.700 0.139 0.000 3.586 254 S HA -0.170 4.299 4.470 -0.001 0.000 0.309 254 S C -0.215 174.416 174.600 0.051 0.000 1.195 254 S CA 0.470 58.770 58.200 0.165 0.000 0.895 254 S CB -1.207 62.082 63.200 0.149 0.000 0.983 254 S HN 0.409 nan 8.310 nan 0.000 0.563 255 D N 1.623 122.076 120.400 0.088 0.000 2.619 255 D HA 0.489 5.129 4.640 -0.001 0.000 0.224 255 D C 0.395 176.748 176.300 0.088 0.000 1.133 255 D CA 0.480 54.566 54.000 0.142 0.000 1.017 255 D CB -0.664 40.265 40.800 0.214 0.000 1.077 255 D HN 0.662 nan 8.370 nan 0.000 0.503 256 C N 0.051 119.097 119.300 -0.422 0.000 3.209 256 C HA 0.439 4.899 4.460 -0.001 0.000 0.353 256 C C -1.001 173.113 174.990 -1.461 0.000 1.436 256 C CA -1.387 57.221 59.018 -0.684 0.000 1.186 256 C CB -0.081 27.610 27.740 -0.083 0.000 1.550 256 C HN 0.272 nan 8.230 nan 0.000 0.435 257 L N 1.880 122.466 121.223 -1.061 0.000 2.360 257 L HA 0.721 5.060 4.340 -0.001 0.000 0.276 257 L C -0.310 176.397 176.870 -0.271 0.000 1.121 257 L CA 0.185 54.662 54.840 -0.605 0.000 0.845 257 L CB 0.760 42.722 42.059 -0.161 0.000 1.143 257 L HN 0.684 nan 8.230 nan 0.000 0.452 258 V N 7.326 127.106 119.914 -0.222 0.000 2.483 258 V HA 0.584 4.703 4.120 -0.001 0.000 0.297 258 V C -0.222 175.870 176.094 -0.003 0.000 1.027 258 V CA -0.442 61.687 62.300 -0.285 0.000 0.855 258 V CB 0.850 32.438 31.823 -0.391 0.000 0.995 258 V HN 0.765 nan 8.190 nan 0.000 0.424 259 F N 1.941 121.755 119.950 -0.225 0.000 2.824 259 F HA 1.004 5.531 4.527 -0.001 0.000 0.330 259 F C -0.741 175.072 175.800 0.023 0.000 1.175 259 F CA -0.998 56.954 58.000 -0.080 0.000 0.974 259 F CB 1.604 40.559 39.000 -0.076 0.000 1.430 259 F HN 0.521 nan 8.300 nan 0.000 0.507 260 D N -2.176 118.358 120.400 0.223 0.000 2.781 260 D HA 0.326 4.966 4.640 -0.001 0.000 0.295 260 D C 0.362 176.878 176.300 0.361 0.000 1.143 260 D CA -0.374 53.702 54.000 0.128 0.000 1.076 260 D CB 0.768 41.503 40.800 -0.108 0.000 1.444 260 D HN 0.474 nan 8.370 nan 0.000 0.567 261 T N -0.506 114.201 114.554 0.255 0.000 2.665 261 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 261 T C 1.815 176.651 174.700 0.226 0.000 1.035 261 T CA 2.098 64.378 62.100 0.300 0.000 1.151 261 T CB -0.559 68.412 68.868 0.171 0.000 0.862 261 T HN 0.407 nan 8.240 nan 0.000 0.438 262 S N 1.286 117.096 115.700 0.185 0.000 2.353 262 S HA -0.042 4.428 4.470 -0.001 0.000 0.222 262 S C 2.089 176.783 174.600 0.157 0.000 1.035 262 S CA 1.140 59.430 58.200 0.150 0.000 1.025 262 S CB -0.503 62.782 63.200 0.141 0.000 0.902 262 S HN 0.422 nan 8.310 nan 0.000 0.440 263 I N 1.811 122.508 120.570 0.211 0.000 2.286 263 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 263 I C 2.663 178.950 176.117 0.283 0.000 1.115 263 I CA 1.046 62.491 61.300 0.242 0.000 1.392 263 I CB -0.483 37.687 38.000 0.283 0.000 1.065 263 I HN 0.264 nan 8.210 nan 0.000 0.418 264 A N -0.072 122.923 122.820 0.291 0.000 1.972 264 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 264 A C 2.317 179.975 177.584 0.122 0.000 1.169 264 A CA 1.697 53.844 52.037 0.184 0.000 0.635 264 A CB -0.680 18.378 19.000 0.097 0.000 0.810 264 A HN 0.508 nan 8.150 nan 0.000 0.446 265 Q N -0.577 119.288 119.800 0.108 0.000 2.226 265 Q HA -0.097 4.242 4.340 -0.001 0.000 0.204 265 Q C 1.695 177.686 176.000 -0.014 0.000 0.975 265 Q CA 1.179 57.012 55.803 0.050 0.000 0.866 265 Q CB -0.205 28.566 28.738 0.055 0.000 0.915 265 Q HN 0.737 nan 8.270 nan 0.000 0.440 266 L N -1.160 120.029 121.223 -0.056 0.000 2.395 266 L HA -0.022 4.317 4.340 -0.001 0.000 0.218 266 L C 1.192 177.755 176.870 -0.512 0.000 1.130 266 L CA 0.486 55.157 54.840 -0.281 0.000 0.826 266 L CB 0.013 41.834 42.059 -0.397 0.000 0.941 266 L HN 0.197 nan 8.230 nan 0.000 0.451 267 F N -0.451 119.428 119.950 -0.120 0.000 2.592 267 F HA 0.334 4.860 4.527 -0.001 0.000 0.280 267 F C 1.659 177.358 175.800 -0.169 0.000 1.083 267 F CA -0.316 57.579 58.000 -0.175 0.000 1.365 267 F CB -0.158 38.699 39.000 -0.239 0.000 1.100 267 F HN -0.179 nan 8.300 nan 0.000 0.633 268 A N 1.086 123.925 122.820 0.031 0.000 2.425 268 A HA 0.366 4.685 4.320 -0.001 0.000 0.242 268 A C -0.137 177.429 177.584 -0.030 0.000 1.077 268 A CA 0.148 52.167 52.037 -0.030 0.000 0.781 268 A CB -0.008 18.968 19.000 -0.040 0.000 1.020 268 A HN 0.372 nan 8.150 nan 0.000 0.494 269 E N 1.067 121.245 120.200 -0.035 0.000 2.290 269 E HA 0.274 4.623 4.350 -0.001 0.000 0.274 269 E C -0.933 175.658 176.600 -0.015 0.000 0.889 269 E CA -0.999 55.391 56.400 -0.016 0.000 0.760 269 E CB 1.259 30.954 29.700 -0.008 0.000 1.206 269 E HN 0.715 nan 8.360 nan 0.000 0.419 270 N N 1.557 120.256 118.700 -0.002 0.000 2.747 270 N HA -0.236 4.503 4.740 -0.001 0.000 0.249 270 N C 0.718 176.230 175.510 0.003 0.000 1.107 270 N CA 1.271 54.322 53.050 0.002 0.000 0.707 270 N CB -1.285 37.202 38.487 -0.000 0.000 1.054 270 N HN 1.054 nan 8.380 nan 0.000 0.555 271 G N -1.287 107.515 108.800 0.004 0.000 2.184 271 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.264 271 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.264 271 G C -0.015 174.879 174.900 -0.011 0.000 0.975 271 G CA 0.609 45.717 45.100 0.014 0.000 0.642 271 G HN 0.551 nan 8.290 nan 0.000 0.536 272 N N -0.367 118.306 118.700 -0.045 0.000 2.384 272 N HA 0.704 5.443 4.740 -0.001 0.000 0.301 272 N C -0.905 174.512 175.510 -0.154 0.000 1.133 272 N CA -0.542 52.448 53.050 -0.101 0.000 0.853 272 N CB 2.152 40.585 38.487 -0.090 0.000 1.241 272 N HN 0.297 nan 8.380 nan 0.000 0.502 273 L N 0.355 121.424 121.223 -0.257 0.000 2.376 273 L HA 0.622 4.961 4.340 -0.001 0.000 0.275 273 L C -0.042 176.625 176.870 -0.338 0.000 0.987 273 L CA -0.452 54.215 54.840 -0.288 0.000 0.828 273 L CB 1.391 43.232 42.059 -0.363 0.000 1.249 273 L HN 0.598 nan 8.230 nan 0.000 0.409 274 G N 6.103 114.753 108.800 -0.250 0.000 2.325 274 G HA2 0.582 4.542 3.960 -0.001 0.000 0.298 274 G HA3 0.582 4.542 3.960 -0.001 0.000 0.298 274 G C -0.726 174.044 174.900 -0.217 0.000 1.134 274 G CA -0.375 44.589 45.100 -0.227 0.000 0.876 274 G HN 0.597 nan 8.290 nan 0.000 0.452 275 I N 2.648 123.116 120.570 -0.169 0.000 2.382 275 I HA 0.172 4.341 4.170 -0.001 0.000 0.286 275 I C -0.458 175.653 176.117 -0.011 0.000 1.002 275 I CA -0.969 60.271 61.300 -0.100 0.000 1.135 275 I CB 1.620 39.614 38.000 -0.010 0.000 1.288 275 I HN 0.325 nan 8.210 nan 0.000 0.448 276 N N 5.747 124.423 118.700 -0.040 0.000 2.470 276 N HA 0.255 4.995 4.740 -0.001 0.000 0.268 276 N C -0.785 174.744 175.510 0.032 0.000 1.136 276 N CA 0.013 53.059 53.050 -0.006 0.000 0.961 276 N CB 2.148 40.617 38.487 -0.030 0.000 1.067 276 N HN 0.218 nan 8.380 nan 0.000 0.468 277 V N 2.486 122.430 119.914 0.049 0.000 2.409 277 V HA 0.305 4.425 4.120 -0.001 0.000 0.290 277 V C -0.070 176.043 176.094 0.030 0.000 1.017 277 V CA -0.593 61.748 62.300 0.068 0.000 0.841 277 V CB 1.717 33.586 31.823 0.076 0.000 1.003 277 V HN 0.557 nan 8.190 nan 0.000 0.426 278 T N 6.426 121.001 114.554 0.035 0.000 2.807 278 T HA 0.710 5.059 4.350 -0.001 0.000 0.279 278 T C -0.377 174.330 174.700 0.011 0.000 0.993 278 T CA -0.228 61.878 62.100 0.010 0.000 0.970 278 T CB 1.410 70.284 68.868 0.010 0.000 0.950 278 T HN 0.373 nan 8.240 nan 0.000 0.441 279 I N 2.989 123.545 120.570 -0.023 0.000 2.474 279 I HA 0.561 4.731 4.170 -0.001 0.000 0.294 279 I C 0.092 176.339 176.117 0.216 0.000 1.005 279 I CA -0.595 60.679 61.300 -0.043 0.000 1.113 279 I CB 1.923 39.678 38.000 -0.407 0.000 1.289 279 I HN 0.706 nan 8.210 nan 0.000 0.436 280 S N 5.755 121.567 115.700 0.187 0.000 2.569 280 S HA 0.670 5.140 4.470 -0.001 0.000 0.280 280 S C -0.765 173.866 174.600 0.052 0.000 1.111 280 S CA -1.094 57.203 58.200 0.161 0.000 0.887 280 S CB 1.910 65.159 63.200 0.080 0.000 1.095 280 S HN 0.465 nan 8.310 nan 0.000 0.476 281 M N 1.874 121.348 119.600 -0.209 0.000 2.180 281 M HA 0.315 4.795 4.480 -0.001 0.000 0.358 281 M C -0.012 176.167 176.300 -0.202 0.000 1.233 281 M CA -0.544 54.581 55.300 -0.293 0.000 1.114 281 M CB 0.576 32.883 32.600 -0.489 0.000 1.594 281 M HN 0.717 nan 8.290 nan 0.000 0.467 282 C N 0.000 119.171 119.300 -0.216 0.000 2.653 282 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 282 C CA 0.000 58.929 59.018 -0.148 0.000 1.963 282 C CB 0.000 27.657 27.740 -0.138 0.000 2.134 282 C HN 0.000 nan 8.230 nan 0.000 0.568