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 1hu8_1_B DATA FIRST_RESID 99 DATA SEQUENCE TYQGNYGFHL GFLQSGTAKS VMCTYSPPLN KLFCQLAKTC PVQLWVSATP DATA SEQUENCE PAGSRVRAMA IYKKSQHMTE VVRRCPHHER CSDGDGLAPP QHLIRVEGNL DATA SEQUENCE APEYLEDRQT FRHSVVVPYE PPEAGSEYTT IHYKYMCNSS CMGGMNRRPI DATA SEQUENCE LTIITLEDSS GNLLGRDSFE VRVCACPGRD RRTEEE 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 99 T HA 0.000 nan 4.350 nan 0.000 0.228 99 T C 0.000 174.875 174.700 0.292 0.000 1.109 99 T CA 0.000 62.217 62.100 0.196 0.000 1.349 99 T CB 0.000 68.975 68.868 0.178 0.000 0.612 100 Y N 1.363 121.740 120.300 0.128 0.000 2.384 100 Y HA 0.325 4.874 4.550 -0.000 0.000 0.338 100 Y C -2.255 173.755 175.900 0.183 0.000 1.417 100 Y CA -0.486 57.688 58.100 0.123 0.000 1.529 100 Y CB 0.512 39.032 38.460 0.101 0.000 1.280 100 Y HN 0.945 nan 8.280 nan 0.000 0.480 101 Q N 5.050 124.495 119.800 -0.592 0.000 2.381 101 Q HA 0.652 4.992 4.340 -0.000 0.000 0.263 101 Q C 0.322 175.901 176.000 -0.701 0.000 1.030 101 Q CA -0.577 54.999 55.803 -0.378 0.000 0.772 101 Q CB 2.266 30.940 28.738 -0.107 0.000 1.232 101 Q HN 0.939 nan 8.270 nan 0.000 0.476 102 G N 2.539 110.969 108.800 -0.617 0.000 2.590 102 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.276 102 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.276 102 G C 0.606 175.439 174.900 -0.112 0.000 1.337 102 G CA -0.593 44.337 45.100 -0.284 0.000 1.030 102 G HN 0.735 nan 8.290 nan 0.000 0.534 103 N N -0.677 117.946 118.700 -0.128 0.000 2.678 103 N HA -0.045 4.695 4.740 -0.000 0.000 0.199 103 N C 0.166 175.317 175.510 -0.598 0.000 1.353 103 N CA 0.642 53.483 53.050 -0.349 0.000 0.916 103 N CB -0.073 38.157 38.487 -0.429 0.000 1.057 103 N HN 0.546 nan 8.380 nan 0.000 0.449 104 Y N -0.986 119.314 120.300 -0.001 0.000 2.527 104 Y HA 0.288 4.838 4.550 -0.000 0.000 0.247 104 Y C 1.304 177.253 175.900 0.081 0.000 1.138 104 Y CA -0.466 57.648 58.100 0.024 0.000 1.228 104 Y CB 0.287 38.739 38.460 -0.013 0.000 1.252 104 Y HN -0.011 nan 8.280 nan 0.000 0.531 105 G N 1.858 110.747 108.800 0.148 0.000 2.342 105 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 105 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 105 G C -0.618 174.464 174.900 0.304 0.000 0.922 105 G CA -0.104 45.086 45.100 0.151 0.000 1.342 105 G HN 0.320 nan 8.290 nan 0.000 0.430 106 F N 5.709 125.730 119.950 0.118 0.000 2.388 106 F HA 0.698 5.225 4.527 -0.000 0.000 0.358 106 F C 0.386 176.312 175.800 0.209 0.000 1.122 106 F CA -0.906 57.188 58.000 0.156 0.000 1.056 106 F CB 0.928 39.976 39.000 0.080 0.000 1.155 106 F HN 0.613 nan 8.300 nan 0.000 0.461 107 H N 5.696 124.420 119.070 -0.578 0.000 3.012 107 H HA 0.443 4.999 4.556 -0.000 0.000 0.367 107 H C -1.548 173.472 175.328 -0.513 0.000 1.211 107 H CA -1.198 54.563 56.048 -0.477 0.000 1.139 107 H CB 0.826 30.456 29.762 -0.221 0.000 1.838 107 H HN 0.459 nan 8.280 nan 0.000 0.550 108 L N 1.013 121.967 121.223 -0.448 0.000 2.505 108 L HA 0.635 4.975 4.340 -0.000 0.000 0.226 108 L C 1.210 177.789 176.870 -0.485 0.000 1.211 108 L CA 0.751 55.308 54.840 -0.471 0.000 0.828 108 L CB 0.630 42.474 42.059 -0.359 0.000 1.331 108 L HN 1.056 nan 8.230 nan 0.000 0.513 109 G N -0.639 107.754 108.800 -0.679 0.000 2.733 109 G HA2 0.558 4.518 3.960 -0.000 0.000 0.297 109 G HA3 0.558 4.518 3.960 -0.000 0.000 0.297 109 G C -1.829 172.564 174.900 -0.845 0.000 1.452 109 G CA -0.378 44.420 45.100 -0.504 0.000 0.940 109 G HN 0.150 nan 8.290 nan 0.000 0.547 110 F N -0.184 119.564 119.950 -0.338 0.000 2.631 110 F HA 0.747 5.274 4.527 0.000 0.000 0.328 110 F C -0.214 175.507 175.800 -0.131 0.000 1.067 110 F CA -1.229 56.580 58.000 -0.318 0.000 0.969 110 F CB 2.009 40.680 39.000 -0.548 0.000 1.332 110 F HN 0.375 nan 8.300 nan 0.000 0.490 111 L N 1.658 122.955 121.223 0.123 0.000 2.307 111 L HA 0.375 4.715 4.340 -0.000 0.000 0.282 111 L C -0.337 176.621 176.870 0.145 0.000 1.051 111 L CA -0.613 54.287 54.840 0.100 0.000 0.804 111 L CB 1.362 43.462 42.059 0.068 0.000 1.197 111 L HN 0.585 nan 8.230 nan 0.000 0.431 112 Q N 2.685 122.557 119.800 0.120 0.000 2.286 112 Q HA 0.188 4.528 4.340 -0.000 0.000 0.265 112 Q C -0.021 176.028 176.000 0.082 0.000 1.080 112 Q CA -0.131 55.734 55.803 0.104 0.000 0.906 112 Q CB 0.514 29.298 28.738 0.078 0.000 1.227 112 Q HN 0.652 nan 8.270 nan 0.000 0.409 113 S N 2.124 117.872 115.700 0.081 0.000 2.433 113 S HA 0.441 4.911 4.470 -0.000 0.000 0.216 113 S C 0.547 175.171 174.600 0.039 0.000 1.031 113 S CA 0.463 58.703 58.200 0.065 0.000 0.931 113 S CB 0.517 63.765 63.200 0.080 0.000 0.875 113 S HN 0.981 nan 8.310 nan 0.000 0.553 114 G N 0.267 109.081 108.800 0.023 0.000 2.462 114 G HA2 0.085 4.045 3.960 -0.000 0.000 0.424 114 G HA3 0.085 4.045 3.960 -0.000 0.000 0.424 114 G C 0.104 174.990 174.900 -0.024 0.000 1.573 114 G CA -0.053 45.046 45.100 -0.001 0.000 0.913 114 G HN 0.053 nan 8.290 nan 0.000 0.672 115 T N 0.581 115.104 114.554 -0.052 0.000 3.051 115 T HA 0.355 4.704 4.350 -0.000 0.000 0.269 115 T C 1.782 176.441 174.700 -0.069 0.000 1.127 115 T CA 2.249 64.296 62.100 -0.088 0.000 1.107 115 T CB -0.569 68.234 68.868 -0.109 0.000 0.898 115 T HN 1.921 nan 8.240 nan 0.000 0.517 116 A N 1.059 123.856 122.820 -0.040 0.000 2.454 116 A HA 0.368 4.688 4.320 -0.000 0.000 0.256 116 A C 0.589 178.160 177.584 -0.023 0.000 1.132 116 A CA -0.029 51.992 52.037 -0.028 0.000 0.810 116 A CB 0.074 19.067 19.000 -0.013 0.000 1.083 116 A HN 0.601 nan 8.150 nan 0.000 0.516 117 K N -1.238 119.153 120.400 -0.014 0.000 2.240 117 K HA 0.444 4.764 4.320 -0.000 0.000 0.237 117 K C 0.822 177.426 176.600 0.007 0.000 1.027 117 K CA 0.315 56.599 56.287 -0.006 0.000 0.937 117 K CB 1.046 33.543 32.500 -0.006 0.000 1.171 117 K HN 1.220 nan 8.250 nan 0.000 0.479 118 S N -1.105 114.605 115.700 0.015 0.000 2.765 118 S HA -0.146 4.323 4.470 -0.000 0.000 0.266 118 S C -0.510 174.109 174.600 0.031 0.000 1.302 118 S CA 0.854 59.067 58.200 0.023 0.000 1.274 118 S CB -1.303 61.909 63.200 0.019 0.000 1.559 118 S HN 0.388 nan 8.310 nan 0.000 0.658 119 V N 4.470 124.403 119.914 0.032 0.000 2.398 119 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 119 V C 1.184 177.312 176.094 0.057 0.000 1.026 119 V CA -0.096 62.231 62.300 0.044 0.000 0.868 119 V CB 1.430 33.276 31.823 0.038 0.000 0.982 119 V HN 0.489 nan 8.190 nan 0.000 0.443 120 M N 5.072 124.715 119.600 0.072 0.000 2.428 120 M HA 0.367 4.847 4.480 -0.000 0.000 0.239 120 M C 0.207 176.574 176.300 0.111 0.000 1.121 120 M CA 0.251 55.603 55.300 0.088 0.000 1.019 120 M CB -0.555 32.098 32.600 0.088 0.000 1.485 120 M HN 0.551 nan 8.290 nan 0.000 0.484 121 C N 1.104 120.473 119.300 0.115 0.000 2.716 121 C HA 0.732 5.192 4.460 -0.000 0.000 0.366 121 C C -0.807 174.266 174.990 0.138 0.000 1.073 121 C CA 0.033 59.135 59.018 0.141 0.000 1.260 121 C CB 1.339 29.171 27.740 0.152 0.000 1.755 121 C HN 0.619 nan 8.230 nan 0.000 0.475 122 T N 4.449 119.104 114.554 0.167 0.000 3.041 122 T HA 0.515 4.865 4.350 -0.000 0.000 0.321 122 T C -1.916 172.911 174.700 0.213 0.000 1.184 122 T CA -0.187 62.007 62.100 0.157 0.000 1.050 122 T CB 1.200 70.120 68.868 0.086 0.000 1.159 122 T HN 0.829 nan 8.240 nan 0.000 0.469 123 Y N 3.876 124.174 120.300 -0.002 0.000 2.326 123 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 123 Y C 0.252 176.110 175.900 -0.069 0.000 1.023 123 Y CA -0.777 57.239 58.100 -0.140 0.000 1.143 123 Y CB 1.479 39.697 38.460 -0.403 0.000 1.183 123 Y HN 0.582 nan 8.280 nan 0.000 0.485 124 S N 8.890 124.243 115.700 -0.578 0.000 2.473 124 S HA 0.305 4.775 4.470 -0.000 0.000 0.312 124 S C -1.910 172.158 174.600 -0.886 0.000 1.087 124 S CA -1.521 56.386 58.200 -0.490 0.000 1.077 124 S CB 0.505 63.651 63.200 -0.089 0.000 1.065 124 S HN 0.658 nan 8.310 nan 0.000 0.510 125 P HA -0.101 nan 4.420 nan 0.000 0.215 125 P C -1.308 175.839 177.300 -0.256 0.000 1.157 125 P CA 1.171 63.988 63.100 -0.471 0.000 0.874 125 P CB -0.689 30.918 31.700 -0.154 0.000 0.790 126 P HA -0.121 nan 4.420 nan 0.000 0.216 126 P C 0.943 178.193 177.300 -0.084 0.000 1.150 126 P CA 1.522 64.560 63.100 -0.103 0.000 0.843 126 P CB -0.290 31.359 31.700 -0.085 0.000 0.787 127 L N -1.336 119.819 121.223 -0.112 0.000 2.590 127 L HA 0.236 4.576 4.340 -0.000 0.000 0.227 127 L C 0.985 177.821 176.870 -0.056 0.000 1.099 127 L CA 0.176 54.984 54.840 -0.054 0.000 0.872 127 L CB -1.436 40.623 42.059 0.001 0.000 1.088 127 L HN 0.101 nan 8.230 nan 0.000 0.479 128 N N 1.054 119.662 118.700 -0.155 0.000 2.727 128 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 128 N C -0.003 175.566 175.510 0.098 0.000 1.040 128 N CA 0.371 53.425 53.050 0.005 0.000 0.712 128 N CB -0.374 38.203 38.487 0.150 0.000 0.912 128 N HN 0.442 nan 8.380 nan 0.000 0.545 129 K N 0.958 121.308 120.400 -0.082 0.000 2.426 129 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 129 K C -1.333 175.210 176.600 -0.096 0.000 0.941 129 K CA -0.835 55.415 56.287 -0.061 0.000 0.808 129 K CB 1.335 33.721 32.500 -0.190 0.000 1.265 129 K HN 0.152 nan 8.250 nan 0.000 0.432 130 L N 3.527 124.685 121.223 -0.108 0.000 2.329 130 L HA 0.590 4.930 4.340 -0.000 0.000 0.279 130 L C -1.794 174.860 176.870 -0.361 0.000 1.014 130 L CA -0.143 54.664 54.840 -0.056 0.000 0.814 130 L CB 0.986 43.100 42.059 0.092 0.000 1.257 130 L HN 0.534 nan 8.230 nan 0.000 0.424 131 F N 4.387 124.337 119.950 -0.000 0.000 2.467 131 F HA 0.656 5.183 4.527 0.000 0.000 0.336 131 F C 0.054 175.856 175.800 0.004 0.000 1.123 131 F CA -0.518 57.472 58.000 -0.018 0.000 0.964 131 F CB 1.559 40.546 39.000 -0.022 0.000 1.136 131 F HN 0.741 nan 8.300 nan 0.000 0.447 132 C N 0.832 120.197 119.300 0.109 0.000 3.239 132 C HA 0.647 5.107 4.460 -0.000 0.000 0.317 132 C C -0.824 174.223 174.990 0.095 0.000 1.310 132 C CA -1.134 57.951 59.018 0.110 0.000 1.371 132 C CB 1.234 29.040 27.740 0.111 0.000 1.714 132 C HN 0.844 nan 8.230 nan 0.000 0.473 133 Q N 0.816 120.683 119.800 0.112 0.000 2.306 133 Q HA 0.441 4.781 4.340 -0.000 0.000 0.241 133 Q C -0.149 175.919 176.000 0.115 0.000 0.948 133 Q CA -0.400 55.464 55.803 0.102 0.000 0.886 133 Q CB 1.312 30.108 28.738 0.098 0.000 1.227 133 Q HN 0.767 nan 8.270 nan 0.000 0.457 134 L N 1.373 122.656 121.223 0.101 0.000 2.490 134 L HA 0.060 4.400 4.340 -0.000 0.000 0.274 134 L C 0.503 177.442 176.870 0.114 0.000 1.201 134 L CA 1.038 55.938 54.840 0.100 0.000 0.869 134 L CB 0.184 42.284 42.059 0.069 0.000 1.123 134 L HN 0.993 nan 8.230 nan 0.000 0.484 135 A N 2.221 125.118 122.820 0.127 0.000 3.396 135 A HA -0.268 4.052 4.320 -0.000 0.000 0.267 135 A C 0.576 178.237 177.584 0.129 0.000 1.139 135 A CA 1.515 53.622 52.037 0.117 0.000 1.115 135 A CB -1.826 17.229 19.000 0.092 0.000 1.133 135 A HN 0.740 nan 8.150 nan 0.000 0.920 136 K N 1.235 121.726 120.400 0.152 0.000 2.118 136 K HA 0.592 4.912 4.320 -0.000 0.000 0.264 136 K C 0.169 176.881 176.600 0.187 0.000 1.000 136 K CA 0.491 56.868 56.287 0.150 0.000 0.929 136 K CB 0.570 33.154 32.500 0.140 0.000 1.021 136 K HN 0.262 nan 8.250 nan 0.000 0.463 137 T N 2.989 117.647 114.554 0.173 0.000 2.901 137 T HA 0.214 4.564 4.350 -0.000 0.000 0.301 137 T C -0.691 174.140 174.700 0.218 0.000 1.012 137 T CA -0.084 62.141 62.100 0.208 0.000 1.135 137 T CB -0.191 68.808 68.868 0.218 0.000 0.936 137 T HN 0.542 nan 8.240 nan 0.000 0.539 138 C N 7.227 126.669 119.300 0.236 0.000 2.437 138 C HA 0.351 4.811 4.460 -0.000 0.000 0.307 138 C C -2.124 172.914 174.990 0.080 0.000 1.093 138 C CA -1.822 57.325 59.018 0.214 0.000 1.463 138 C CB 0.524 28.476 27.740 0.354 0.000 1.926 138 C HN 0.617 nan 8.230 nan 0.000 0.420 139 P HA 0.105 nan 4.420 nan 0.000 0.260 139 P C 0.179 177.312 177.300 -0.279 0.000 1.651 139 P CA 0.700 63.550 63.100 -0.416 0.000 1.139 139 P CB 0.598 32.022 31.700 -0.461 0.000 1.756 140 V N 3.055 122.834 119.914 -0.226 0.000 2.732 140 V HA 0.255 4.375 4.120 -0.000 0.000 0.297 140 V C -0.098 175.743 176.094 -0.421 0.000 1.060 140 V CA -0.269 61.765 62.300 -0.443 0.000 1.038 140 V CB 0.841 32.435 31.823 -0.382 0.000 1.003 140 V HN 0.338 nan 8.190 nan 0.000 0.481 141 Q N 3.680 123.129 119.800 -0.585 0.000 2.222 141 Q HA 0.608 4.948 4.340 -0.000 0.000 0.252 141 Q C -1.415 174.418 176.000 -0.278 0.000 0.926 141 Q CA -0.780 54.763 55.803 -0.433 0.000 0.899 141 Q CB 2.057 30.422 28.738 -0.620 0.000 1.250 141 Q HN 0.672 nan 8.270 nan 0.000 0.441 142 L N 2.155 123.280 121.223 -0.164 0.000 2.319 142 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 142 L C -1.509 175.312 176.870 -0.081 0.000 1.005 142 L CA -0.010 54.798 54.840 -0.053 0.000 0.828 142 L CB 0.738 42.912 42.059 0.192 0.000 1.227 142 L HN 0.563 nan 8.230 nan 0.000 0.415 143 W N 4.259 125.357 121.300 -0.336 0.000 2.666 143 W HA 0.786 5.446 4.660 -0.000 0.000 0.334 143 W C -0.573 175.922 176.519 -0.040 0.000 1.051 143 W CA -0.840 56.376 57.345 -0.215 0.000 1.224 143 W CB 1.988 31.117 29.460 -0.552 0.000 1.405 143 W HN 0.321 nan 8.180 nan 0.000 0.513 144 V N -0.072 120.055 119.914 0.354 0.000 2.888 144 V HA 0.545 4.665 4.120 -0.000 0.000 0.309 144 V C 0.345 176.619 176.094 0.300 0.000 1.114 144 V CA -0.727 61.778 62.300 0.343 0.000 0.940 144 V CB 1.491 33.498 31.823 0.306 0.000 1.021 144 V HN 0.634 nan 8.190 nan 0.000 0.426 145 S N 1.454 117.308 115.700 0.257 0.000 2.501 145 S HA 0.630 5.100 4.470 -0.000 0.000 0.220 145 S C 0.720 175.412 174.600 0.153 0.000 0.997 145 S CA 0.446 58.759 58.200 0.189 0.000 0.919 145 S CB 0.170 63.449 63.200 0.131 0.000 0.778 145 S HN 2.162 nan 8.310 nan 0.000 0.523 146 A N 0.919 123.850 122.820 0.185 0.000 2.488 146 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 146 A C -0.325 177.413 177.584 0.258 0.000 1.044 146 A CA -0.697 51.449 52.037 0.180 0.000 0.693 146 A CB 0.813 19.883 19.000 0.117 0.000 1.272 146 A HN 0.103 nan 8.150 nan 0.000 0.402 147 T N 4.682 119.351 114.554 0.193 0.000 2.831 147 T HA 0.326 4.676 4.350 -0.000 0.000 0.291 147 T C -2.182 172.556 174.700 0.064 0.000 0.981 147 T CA 0.391 62.575 62.100 0.141 0.000 1.174 147 T CB -0.148 68.798 68.868 0.131 0.000 0.929 147 T HN 0.442 nan 8.240 nan 0.000 0.532 148 P HA 0.180 nan 4.420 nan 0.000 0.270 148 P C -2.163 174.926 177.300 -0.352 0.000 1.223 148 P CA -1.267 61.383 63.100 -0.749 0.000 0.785 148 P CB -0.185 30.913 31.700 -1.004 0.000 0.923 149 P HA 0.063 nan 4.420 nan 0.000 0.269 149 P C -0.658 176.591 177.300 -0.086 0.000 1.215 149 P CA -0.107 62.924 63.100 -0.115 0.000 0.780 149 P CB 0.365 32.019 31.700 -0.078 0.000 0.898 150 A N 1.431 124.236 122.820 -0.025 0.000 2.531 150 A HA 0.382 4.702 4.320 -0.000 0.000 0.236 150 A C 1.531 179.103 177.584 -0.019 0.000 1.062 150 A CA 0.831 52.865 52.037 -0.005 0.000 0.760 150 A CB -1.452 17.550 19.000 0.003 0.000 0.995 150 A HN 0.938 nan 8.150 nan 0.000 0.501 151 G N 1.245 110.042 108.800 -0.006 0.000 2.179 151 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 151 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 151 G C 0.589 175.471 174.900 -0.029 0.000 0.977 151 G CA 0.470 45.561 45.100 -0.015 0.000 0.641 151 G HN 1.210 nan 8.290 nan 0.000 0.533 152 S N 0.691 116.361 115.700 -0.050 0.000 2.568 152 S HA 0.586 5.056 4.470 -0.000 0.000 0.282 152 S C 0.738 175.323 174.600 -0.025 0.000 1.338 152 S CA 0.117 58.255 58.200 -0.104 0.000 1.045 152 S CB 0.778 63.827 63.200 -0.253 0.000 0.873 152 S HN 0.579 nan 8.310 nan 0.000 0.516 153 R N 0.602 121.070 120.500 -0.053 0.000 2.837 153 R HA 0.623 4.963 4.340 -0.000 0.000 0.271 153 R C -1.612 174.679 176.300 -0.016 0.000 0.993 153 R CA -0.874 55.224 56.100 -0.004 0.000 0.931 153 R CB 1.525 31.814 30.300 -0.018 0.000 1.206 153 R HN 0.368 nan 8.270 nan 0.000 0.474 154 V N 1.870 121.808 119.914 0.040 0.000 2.384 154 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 154 V C -0.024 176.117 176.094 0.078 0.000 1.020 154 V CA -0.759 61.583 62.300 0.069 0.000 0.850 154 V CB 1.471 33.399 31.823 0.176 0.000 0.987 154 V HN 0.584 nan 8.190 nan 0.000 0.436 155 R N 3.212 123.748 120.500 0.060 0.000 2.589 155 R HA 0.826 5.166 4.340 -0.000 0.000 0.293 155 R C -0.680 175.660 176.300 0.066 0.000 0.963 155 R CA -0.444 55.688 56.100 0.053 0.000 0.905 155 R CB 1.794 32.103 30.300 0.015 0.000 1.144 155 R HN 0.816 nan 8.270 nan 0.000 0.459 156 A N 5.424 128.268 122.820 0.040 0.000 2.319 156 A HA 0.538 4.858 4.320 -0.000 0.000 0.310 156 A C -1.007 176.540 177.584 -0.062 0.000 1.152 156 A CA -0.699 51.299 52.037 -0.065 0.000 0.783 156 A CB 1.227 20.093 19.000 -0.223 0.000 1.184 156 A HN 0.794 nan 8.150 nan 0.000 0.474 157 M N 2.703 122.254 119.600 -0.082 0.000 2.501 157 M HA 0.736 5.216 4.480 -0.000 0.000 0.293 157 M C -1.191 175.042 176.300 -0.112 0.000 1.192 157 M CA -0.576 54.682 55.300 -0.071 0.000 0.886 157 M CB 2.171 34.744 32.600 -0.045 0.000 1.710 157 M HN 0.863 nan 8.290 nan 0.000 0.457 158 A N 4.883 127.631 122.820 -0.120 0.000 2.318 158 A HA 0.835 5.155 4.320 -0.000 0.000 0.324 158 A C -1.013 176.445 177.584 -0.211 0.000 1.170 158 A CA -0.768 51.176 52.037 -0.156 0.000 0.810 158 A CB 0.671 19.596 19.000 -0.124 0.000 1.198 158 A HN 0.913 nan 8.150 nan 0.000 0.484 159 I N -1.503 118.942 120.570 -0.208 0.000 2.828 159 I HA 0.592 4.762 4.170 -0.000 0.000 0.302 159 I C -1.164 174.838 176.117 -0.191 0.000 1.101 159 I CA -1.134 60.036 61.300 -0.217 0.000 1.031 159 I CB 1.716 39.659 38.000 -0.095 0.000 1.231 159 I HN 0.632 nan 8.210 nan 0.000 0.427 160 Y N 2.701 122.990 120.300 -0.019 0.000 2.425 160 Y HA 0.065 4.615 4.550 -0.000 0.000 0.331 160 Y C 1.398 177.298 175.900 -0.001 0.000 1.157 160 Y CA -0.099 57.992 58.100 -0.016 0.000 1.372 160 Y CB 1.114 39.587 38.460 0.021 0.000 1.253 160 Y HN 0.675 nan 8.280 nan 0.000 0.536 161 K N 2.598 123.105 120.400 0.178 0.000 1.973 161 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 161 K C -0.210 176.455 176.600 0.107 0.000 1.047 161 K CA 1.500 57.843 56.287 0.093 0.000 0.937 161 K CB -0.012 32.519 32.500 0.052 0.000 0.721 161 K HN 0.475 nan 8.250 nan 0.000 0.440 162 K N 1.526 122.007 120.400 0.134 0.000 2.378 162 K HA 0.014 4.334 4.320 -0.000 0.000 0.288 162 K C 0.895 177.585 176.600 0.151 0.000 1.057 162 K CA 0.382 56.755 56.287 0.142 0.000 0.971 162 K CB 0.898 33.504 32.500 0.177 0.000 0.975 162 K HN 0.347 nan 8.250 nan 0.000 0.475 163 S N 2.379 118.126 115.700 0.078 0.000 2.444 163 S HA -0.305 4.165 4.470 -0.000 0.000 0.244 163 S C 1.470 176.073 174.600 0.004 0.000 1.025 163 S CA 1.215 59.443 58.200 0.046 0.000 0.995 163 S CB -0.266 62.947 63.200 0.022 0.000 0.781 163 S HN 0.549 nan 8.310 nan 0.000 0.496 164 Q N 1.460 121.228 119.800 -0.054 0.000 2.050 164 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 164 Q C 1.606 177.417 176.000 -0.316 0.000 0.980 164 Q CA 2.008 57.658 55.803 -0.254 0.000 0.840 164 Q CB -0.587 27.863 28.738 -0.481 0.000 0.898 164 Q HN 0.921 nan 8.270 nan 0.000 0.424 165 H N -1.600 117.455 119.070 -0.024 0.000 2.551 165 H HA 0.227 4.783 4.556 -0.000 0.000 0.271 165 H C 1.171 176.586 175.328 0.145 0.000 0.984 165 H CA 0.104 56.140 56.048 -0.019 0.000 1.164 165 H CB -0.020 29.577 29.762 -0.276 0.000 1.437 165 H HN 0.089 nan 8.280 nan 0.000 0.550 166 M N 1.292 121.015 119.600 0.206 0.000 2.192 166 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 166 M C 1.746 178.130 176.300 0.140 0.000 1.071 166 M CA 1.814 57.217 55.300 0.171 0.000 1.082 166 M CB -0.255 32.400 32.600 0.091 0.000 1.373 166 M HN 0.410 nan 8.290 nan 0.000 0.408 167 T N -2.890 111.736 114.554 0.120 0.000 3.129 167 T HA 0.106 4.456 4.350 -0.000 0.000 0.251 167 T C 0.579 175.354 174.700 0.125 0.000 1.117 167 T CA -0.179 61.977 62.100 0.092 0.000 1.034 167 T CB -0.371 68.533 68.868 0.060 0.000 0.968 167 T HN 0.511 nan 8.240 nan 0.000 0.526 168 E N 1.357 121.686 120.200 0.215 0.000 2.227 168 E HA 0.404 4.754 4.350 -0.000 0.000 0.282 168 E C -0.836 175.854 176.600 0.151 0.000 1.015 168 E CA -0.670 55.874 56.400 0.240 0.000 0.823 168 E CB 1.406 31.328 29.700 0.370 0.000 1.081 168 E HN 0.073 nan 8.360 nan 0.000 0.396 169 V N 4.688 124.630 119.914 0.047 0.000 2.572 169 V HA 0.020 4.139 4.120 -0.000 0.000 0.291 169 V C 0.081 176.062 176.094 -0.188 0.000 1.039 169 V CA -0.383 61.855 62.300 -0.104 0.000 1.055 169 V CB 1.237 32.988 31.823 -0.121 0.000 0.969 169 V HN 0.470 nan 8.190 nan 0.000 0.482 170 V N 7.498 127.198 119.914 -0.357 0.000 2.405 170 V HA 0.400 4.520 4.120 -0.000 0.000 0.264 170 V C 0.409 176.355 176.094 -0.248 0.000 1.048 170 V CA -0.109 61.966 62.300 -0.374 0.000 0.966 170 V CB 0.123 31.654 31.823 -0.488 0.000 1.015 170 V HN 0.865 nan 8.190 nan 0.000 0.477 171 R N 3.296 123.719 120.500 -0.128 0.000 2.855 171 R HA 0.613 4.953 4.340 -0.000 0.000 0.266 171 R C -0.399 175.925 176.300 0.040 0.000 1.034 171 R CA -1.140 54.928 56.100 -0.053 0.000 0.944 171 R CB 2.154 32.416 30.300 -0.063 0.000 1.219 171 R HN 0.563 nan 8.270 nan 0.000 0.474 172 R N 0.266 120.819 120.500 0.088 0.000 2.738 172 R HA 0.108 4.448 4.340 -0.000 0.000 0.268 172 R C 0.327 176.696 176.300 0.116 0.000 1.062 172 R CA -0.208 55.952 56.100 0.100 0.000 1.158 172 R CB 0.162 30.529 30.300 0.111 0.000 1.046 172 R HN 0.675 nan 8.270 nan 0.000 0.493 173 C N 0.764 120.160 119.300 0.160 0.000 2.580 173 C HA 0.261 4.721 4.460 -0.000 0.000 0.371 173 C C -1.220 173.853 174.990 0.139 0.000 1.308 173 C CA -1.668 57.446 59.018 0.159 0.000 2.428 173 C CB 0.549 28.414 27.740 0.209 0.000 2.529 173 C HN 0.604 nan 8.230 nan 0.000 0.657 174 P HA -0.168 nan 4.420 nan 0.000 0.218 174 P C 1.346 178.695 177.300 0.082 0.000 1.146 174 P CA 2.111 65.260 63.100 0.082 0.000 0.813 174 P CB -0.246 31.496 31.700 0.070 0.000 0.778 175 H N -1.488 117.590 119.070 0.014 0.000 2.317 175 H HA -0.072 4.484 4.556 0.000 0.000 0.304 175 H C 1.836 177.116 175.328 -0.080 0.000 1.067 175 H CA 1.861 57.873 56.048 -0.060 0.000 1.352 175 H CB -0.741 28.944 29.762 -0.128 0.000 1.398 175 H HN 0.179 nan 8.280 nan 0.000 0.510 176 H N -0.270 118.689 119.070 -0.185 0.000 2.462 176 H HA -0.009 4.547 4.556 -0.000 0.000 0.292 176 H C 2.016 177.272 175.328 -0.119 0.000 1.049 176 H CA 1.080 57.007 56.048 -0.201 0.000 1.334 176 H CB 0.165 29.915 29.762 -0.020 0.000 1.404 176 H HN 0.513 nan 8.280 nan 0.000 0.544 177 E N 1.080 121.315 120.200 0.057 0.000 2.401 177 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 177 E C 0.972 177.563 176.600 -0.015 0.000 1.023 177 E CA 0.580 57.002 56.400 0.036 0.000 0.859 177 E CB 0.184 29.913 29.700 0.049 0.000 0.780 177 E HN 0.490 nan 8.360 nan 0.000 0.523 178 R N -0.253 120.203 120.500 -0.073 0.000 2.509 178 R HA 0.158 4.498 4.340 -0.000 0.000 0.300 178 R C 0.007 176.239 176.300 -0.113 0.000 0.985 178 R CA -0.043 56.007 56.100 -0.085 0.000 1.092 178 R CB 0.481 30.735 30.300 -0.076 0.000 1.237 178 R HN 0.137 nan 8.270 nan 0.000 0.546 179 C N 0.811 120.035 119.300 -0.127 0.000 2.303 179 C HA 0.452 4.912 4.460 -0.000 0.000 0.326 179 C C 1.133 176.098 174.990 -0.042 0.000 1.285 179 C CA -1.504 57.454 59.018 -0.099 0.000 1.675 179 C CB 1.010 28.668 27.740 -0.136 0.000 2.289 179 C HN 0.315 nan 8.230 nan 0.000 0.512 180 S N 1.304 116.985 115.700 -0.032 0.000 2.898 180 S HA 0.277 4.747 4.470 -0.000 0.000 0.324 180 S C -0.003 174.590 174.600 -0.012 0.000 1.171 180 S CA 0.064 58.250 58.200 -0.022 0.000 1.288 180 S CB -0.676 62.513 63.200 -0.018 0.000 1.490 180 S HN 0.943 nan 8.310 nan 0.000 0.570 181 D N 0.115 120.507 120.400 -0.012 0.000 3.078 181 D HA 0.300 4.940 4.640 -0.000 0.000 0.363 181 D C 0.285 176.575 176.300 -0.016 0.000 1.391 181 D CA -0.512 53.488 54.000 -0.001 0.000 0.754 181 D CB -0.189 40.626 40.800 0.024 0.000 1.238 181 D HN 0.521 nan 8.370 nan 0.000 0.500 182 G N -0.129 108.651 108.800 -0.034 0.000 2.509 182 G HA2 0.467 4.427 3.960 -0.000 0.000 0.328 182 G HA3 0.467 4.427 3.960 -0.000 0.000 0.328 182 G C 0.212 175.084 174.900 -0.045 0.000 1.194 182 G CA -0.782 44.282 45.100 -0.059 0.000 0.967 182 G HN 0.095 nan 8.290 nan 0.000 0.488 183 D N -2.551 117.816 120.400 -0.055 0.000 2.379 183 D HA 0.287 4.927 4.640 -0.000 0.000 0.208 183 D C 1.510 177.789 176.300 -0.035 0.000 1.065 183 D CA 0.714 54.695 54.000 -0.032 0.000 0.848 183 D CB 0.493 41.284 40.800 -0.014 0.000 0.949 183 D HN 1.056 nan 8.370 nan 0.000 0.509 184 G N -0.140 108.625 108.800 -0.057 0.000 2.218 184 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 184 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 184 G C 0.757 175.624 174.900 -0.056 0.000 0.994 184 G CA 0.310 45.380 45.100 -0.050 0.000 0.637 184 G HN 0.351 nan 8.290 nan 0.000 0.505 185 L N 0.213 121.395 121.223 -0.067 0.000 2.515 185 L HA 0.623 4.963 4.340 -0.000 0.000 0.202 185 L C 1.863 178.586 176.870 -0.247 0.000 1.056 185 L CA 0.654 55.471 54.840 -0.039 0.000 0.847 185 L CB -0.073 42.056 42.059 0.116 0.000 1.131 185 L HN 0.351 nan 8.230 nan 0.000 0.484 186 A N 1.290 123.787 122.820 -0.539 0.000 2.450 186 A HA 0.421 4.741 4.320 -0.000 0.000 0.255 186 A C -2.300 174.858 177.584 -0.709 0.000 1.096 186 A CA -0.911 50.398 52.037 -1.214 0.000 0.778 186 A CB -0.519 17.804 19.000 -1.129 0.000 1.031 186 A HN -0.030 nan 8.150 nan 0.000 0.494 187 P HA 0.151 nan 4.420 nan 0.000 0.272 187 P C -1.697 175.444 177.300 -0.265 0.000 1.223 187 P CA -1.183 61.669 63.100 -0.414 0.000 0.784 187 P CB 0.336 31.795 31.700 -0.401 0.000 0.923 188 P HA -0.184 nan 4.420 nan 0.000 0.219 188 P C 0.870 178.181 177.300 0.018 0.000 1.146 188 P CA 1.681 64.748 63.100 -0.054 0.000 0.808 188 P CB 0.164 31.842 31.700 -0.037 0.000 0.779 189 Q N -1.678 118.164 119.800 0.070 0.000 2.389 189 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 189 Q C 0.837 176.990 176.000 0.253 0.000 0.944 189 Q CA 0.125 56.027 55.803 0.166 0.000 0.908 189 Q CB -0.239 28.637 28.738 0.230 0.000 1.002 189 Q HN 0.574 nan 8.270 nan 0.000 0.493 190 H N 0.474 119.539 119.070 -0.008 0.000 2.848 190 H HA -0.035 4.521 4.556 -0.000 0.000 0.341 190 H C 0.880 176.241 175.328 0.055 0.000 1.060 190 H CA -0.377 55.707 56.048 0.061 0.000 1.444 190 H CB 1.423 31.139 29.762 -0.077 0.000 1.446 190 H HN 0.102 nan 8.280 nan 0.000 0.583 191 L N 4.584 125.907 121.223 0.167 0.000 2.127 191 L HA 0.158 4.498 4.340 -0.000 0.000 0.203 191 L C 0.450 177.344 176.870 0.039 0.000 1.080 191 L CA 1.335 56.229 54.840 0.090 0.000 0.768 191 L CB 0.271 42.371 42.059 0.069 0.000 0.924 191 L HN 0.449 nan 8.230 nan 0.000 0.444 192 I N 0.890 121.479 120.570 0.030 0.000 2.359 192 I HA 0.333 4.503 4.170 -0.000 0.000 0.294 192 I C 0.051 176.261 176.117 0.155 0.000 0.987 192 I CA -0.457 60.794 61.300 -0.081 0.000 1.225 192 I CB 1.251 39.148 38.000 -0.172 0.000 1.366 192 I HN 0.134 nan 8.210 nan 0.000 0.466 193 R N 3.777 124.352 120.500 0.125 0.000 2.930 193 R HA 0.828 5.168 4.340 -0.000 0.000 0.257 193 R C -1.426 175.018 176.300 0.240 0.000 1.107 193 R CA -0.954 55.307 56.100 0.268 0.000 0.999 193 R CB 2.635 33.022 30.300 0.145 0.000 1.209 193 R HN 0.300 nan 8.270 nan 0.000 0.486 194 V N 0.732 120.775 119.914 0.215 0.000 2.656 194 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 194 V C -0.666 175.456 176.094 0.046 0.000 1.051 194 V CA -0.646 61.690 62.300 0.061 0.000 0.893 194 V CB 1.936 33.745 31.823 -0.023 0.000 0.999 194 V HN 0.672 nan 8.190 nan 0.000 0.426 195 E N 1.571 121.775 120.200 0.007 0.000 2.256 195 E HA 0.605 4.955 4.350 -0.000 0.000 0.267 195 E C 0.779 177.341 176.600 -0.064 0.000 0.892 195 E CA 0.418 56.814 56.400 -0.006 0.000 0.775 195 E CB 1.987 31.694 29.700 0.013 0.000 1.207 195 E HN 0.913 nan 8.360 nan 0.000 0.420 196 G N 3.594 112.346 108.800 -0.080 0.000 2.420 196 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 196 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 196 G C 0.376 175.228 174.900 -0.081 0.000 1.117 196 G CA 0.093 45.125 45.100 -0.114 0.000 0.657 196 G HN 0.548 nan 8.290 nan 0.000 0.512 197 N N 1.092 119.750 118.700 -0.069 0.000 2.530 197 N HA 0.379 5.118 4.740 -0.000 0.000 0.273 197 N C 0.844 176.328 175.510 -0.043 0.000 1.173 197 N CA -0.253 52.759 53.050 -0.063 0.000 0.967 197 N CB 0.732 39.175 38.487 -0.075 0.000 1.109 197 N HN 0.112 nan 8.380 nan 0.000 0.453 198 L N 2.007 123.205 121.223 -0.041 0.000 2.857 198 L HA 0.276 4.615 4.340 -0.000 0.000 0.249 198 L C 0.674 177.529 176.870 -0.025 0.000 1.172 198 L CA 0.265 55.089 54.840 -0.027 0.000 0.980 198 L CB -0.606 41.437 42.059 -0.028 0.000 1.299 198 L HN 0.615 nan 8.230 nan 0.000 0.535 199 A N 0.553 123.351 122.820 -0.036 0.000 2.610 199 A HA 0.422 4.742 4.320 -0.000 0.000 0.290 199 A C -2.258 175.289 177.584 -0.061 0.000 1.001 199 A CA -0.540 51.474 52.037 -0.039 0.000 1.004 199 A CB -0.156 18.820 19.000 -0.039 0.000 1.220 199 A HN 0.042 nan 8.150 nan 0.000 0.507 200 P HA 0.273 nan 4.420 nan 0.000 0.274 200 P C -0.700 176.472 177.300 -0.213 0.000 1.237 200 P CA 0.145 63.140 63.100 -0.175 0.000 0.793 200 P CB 1.199 32.779 31.700 -0.200 0.000 0.977 201 E N 1.141 121.149 120.200 -0.321 0.000 2.224 201 E HA 0.312 4.662 4.350 -0.000 0.000 0.265 201 E C -1.426 174.949 176.600 -0.375 0.000 0.878 201 E CA -0.679 55.586 56.400 -0.226 0.000 0.759 201 E CB 0.931 30.568 29.700 -0.104 0.000 1.164 201 E HN 0.337 nan 8.360 nan 0.000 0.414 202 Y N 4.326 124.615 120.300 -0.018 0.000 2.353 202 Y HA 0.367 4.917 4.550 -0.000 0.000 0.340 202 Y C -0.174 175.769 175.900 0.071 0.000 0.972 202 Y CA -0.507 57.595 58.100 0.004 0.000 1.157 202 Y CB 0.876 39.163 38.460 -0.289 0.000 1.157 202 Y HN 0.324 nan 8.280 nan 0.000 0.495 203 L N 3.274 124.647 121.223 0.249 0.000 2.333 203 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 203 L C -0.591 176.400 176.870 0.202 0.000 1.010 203 L CA -0.969 53.977 54.840 0.176 0.000 0.818 203 L CB 2.228 44.344 42.059 0.096 0.000 1.306 203 L HN 0.490 nan 8.230 nan 0.000 0.430 204 E N 0.754 121.057 120.200 0.171 0.000 2.235 204 E HA 0.160 4.510 4.350 -0.000 0.000 0.252 204 E C -1.468 175.239 176.600 0.179 0.000 0.886 204 E CA -0.591 55.935 56.400 0.210 0.000 0.767 204 E CB 1.833 31.664 29.700 0.218 0.000 1.205 204 E HN 0.466 nan 8.360 nan 0.000 0.421 205 D N 1.832 122.322 120.400 0.150 0.000 2.520 205 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 205 D C 1.083 177.433 176.300 0.083 0.000 1.160 205 D CA 0.565 54.615 54.000 0.083 0.000 0.877 205 D CB 0.705 41.525 40.800 0.033 0.000 1.150 205 D HN 0.332 nan 8.370 nan 0.000 0.494 206 R N 2.417 122.943 120.500 0.044 0.000 2.200 206 R HA -0.194 4.145 4.340 -0.000 0.000 0.234 206 R C 1.653 177.871 176.300 -0.138 0.000 1.127 206 R CA 1.238 57.356 56.100 0.029 0.000 0.989 206 R CB 0.039 30.349 30.300 0.017 0.000 0.869 206 R HN 0.649 nan 8.270 nan 0.000 0.459 207 Q N -0.470 119.193 119.800 -0.229 0.000 2.525 207 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 207 Q C 1.863 177.483 176.000 -0.633 0.000 0.947 207 Q CA 1.157 56.713 55.803 -0.411 0.000 0.881 207 Q CB 0.316 28.920 28.738 -0.223 0.000 1.049 207 Q HN 0.292 nan 8.270 nan 0.000 0.600 208 T N -1.954 112.409 114.554 -0.319 0.000 3.007 208 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 208 T C 0.541 175.200 174.700 -0.068 0.000 1.107 208 T CA 0.966 62.940 62.100 -0.210 0.000 1.118 208 T CB -0.237 68.585 68.868 -0.077 0.000 0.889 208 T HN 0.426 nan 8.240 nan 0.000 0.506 209 F N 0.116 120.070 119.950 0.008 0.000 2.705 209 F HA -0.207 4.320 4.527 -0.000 0.000 0.413 209 F C 0.702 176.496 175.800 -0.011 0.000 0.588 209 F CA 0.238 58.246 58.000 0.014 0.000 1.187 209 F CB -2.120 36.877 39.000 -0.005 0.000 1.737 209 F HN 0.319 nan 8.300 nan 0.000 0.285 210 R N 1.072 121.651 120.500 0.131 0.000 2.623 210 R HA 0.224 4.564 4.340 -0.000 0.000 0.271 210 R C 0.188 176.546 176.300 0.097 0.000 1.043 210 R CA -0.227 55.881 56.100 0.014 0.000 1.083 210 R CB 0.245 30.536 30.300 -0.016 0.000 0.974 210 R HN 0.075 nan 8.270 nan 0.000 0.436 211 H N 0.350 119.350 119.070 -0.117 0.000 2.551 211 H HA 0.330 4.885 4.556 -0.000 0.000 0.358 211 H C 0.328 175.582 175.328 -0.124 0.000 1.151 211 H CA -0.686 55.218 56.048 -0.241 0.000 1.374 211 H CB 1.409 30.807 29.762 -0.607 0.000 1.473 211 H HN 0.742 nan 8.280 nan 0.000 0.574 212 S N -0.077 115.681 115.700 0.096 0.000 2.567 212 S HA 0.551 5.021 4.470 -0.000 0.000 0.270 212 S C -1.438 173.249 174.600 0.145 0.000 1.152 212 S CA -0.981 57.278 58.200 0.098 0.000 0.835 212 S CB 1.058 64.289 63.200 0.052 0.000 1.115 212 S HN 0.289 nan 8.310 nan 0.000 0.459 213 V N 1.353 121.300 119.914 0.054 0.000 2.483 213 V HA 0.795 4.915 4.120 -0.000 0.000 0.297 213 V C -0.317 175.729 176.094 -0.079 0.000 1.027 213 V CA -0.726 61.491 62.300 -0.138 0.000 0.855 213 V CB 1.163 32.914 31.823 -0.119 0.000 0.995 213 V HN 0.943 nan 8.190 nan 0.000 0.424 214 V N 5.968 125.802 119.914 -0.132 0.000 2.667 214 V HA 0.874 4.994 4.120 -0.000 0.000 0.308 214 V C -0.841 175.202 176.094 -0.084 0.000 1.048 214 V CA -0.217 62.048 62.300 -0.059 0.000 0.928 214 V CB 2.203 34.003 31.823 -0.039 0.000 1.004 214 V HN 0.676 nan 8.190 nan 0.000 0.444 215 V N 6.438 126.331 119.914 -0.035 0.000 3.007 215 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 215 V C -2.524 173.561 176.094 -0.016 0.000 1.120 215 V CA -2.066 60.206 62.300 -0.046 0.000 0.980 215 V CB 3.023 34.813 31.823 -0.054 0.000 1.033 215 V HN 0.894 nan 8.190 nan 0.000 0.429 216 P HA 0.152 nan 4.420 nan 0.000 0.271 216 P C -1.477 175.831 177.300 0.014 0.000 1.216 216 P CA 0.047 63.145 63.100 -0.003 0.000 0.776 216 P CB 0.181 31.866 31.700 -0.024 0.000 0.881 217 Y N 2.957 123.224 120.300 -0.055 0.000 2.402 217 Y HA 0.156 4.706 4.550 -0.000 0.000 0.333 217 Y C 0.184 176.056 175.900 -0.046 0.000 1.076 217 Y CA 0.294 58.365 58.100 -0.049 0.000 1.299 217 Y CB 0.404 38.820 38.460 -0.073 0.000 1.197 217 Y HN 0.300 nan 8.280 nan 0.000 0.517 218 E N 8.123 127.879 120.200 -0.740 0.000 2.183 218 E HA 0.332 4.681 4.350 -0.000 0.000 0.271 218 E C -2.631 173.495 176.600 -0.791 0.000 0.919 218 E CA -2.304 53.770 56.400 -0.544 0.000 0.781 218 E CB 1.470 30.981 29.700 -0.315 0.000 1.140 218 E HN 0.527 nan 8.360 nan 0.000 0.402 219 P HA 0.183 nan 4.420 nan 0.000 0.271 219 P C -2.415 174.753 177.300 -0.220 0.000 1.216 219 P CA -1.093 61.877 63.100 -0.216 0.000 0.776 219 P CB -0.134 31.537 31.700 -0.049 0.000 0.881 220 P HA -0.033 nan 4.420 nan 0.000 0.265 220 P C 0.097 177.283 177.300 -0.191 0.000 1.187 220 P CA 0.444 63.411 63.100 -0.221 0.000 0.766 220 P CB 0.295 31.852 31.700 -0.239 0.000 0.820 221 E N 1.350 121.424 120.200 -0.209 0.000 2.438 221 E HA 0.064 4.414 4.350 -0.000 0.000 0.261 221 E C 0.305 176.815 176.600 -0.150 0.000 1.103 221 E CA 0.103 56.405 56.400 -0.165 0.000 0.959 221 E CB 0.240 29.842 29.700 -0.163 0.000 0.958 221 E HN 0.475 nan 8.360 nan 0.000 0.447 222 A N 1.456 124.210 122.820 -0.110 0.000 2.550 222 A HA 0.293 4.613 4.320 -0.000 0.000 0.263 222 A C 0.990 178.514 177.584 -0.099 0.000 1.065 222 A CA 0.985 52.969 52.037 -0.089 0.000 0.786 222 A CB -0.957 18.003 19.000 -0.067 0.000 0.985 222 A HN 0.782 nan 8.150 nan 0.000 0.518 223 G N 1.078 109.818 108.800 -0.099 0.000 2.545 223 G HA2 0.210 4.170 3.960 -0.000 0.000 0.279 223 G HA3 0.210 4.170 3.960 -0.000 0.000 0.279 223 G C -0.124 174.683 174.900 -0.155 0.000 1.131 223 G CA 0.516 45.556 45.100 -0.099 0.000 1.100 223 G HN 2.230 nan 8.290 nan 0.000 0.525 224 S N -1.021 114.560 115.700 -0.198 0.000 2.579 224 S HA 0.517 4.987 4.470 -0.000 0.000 0.290 224 S C 0.475 174.869 174.600 -0.344 0.000 1.123 224 S CA 0.156 58.152 58.200 -0.340 0.000 0.894 224 S CB 1.091 63.996 63.200 -0.492 0.000 1.095 224 S HN 0.265 nan 8.310 nan 0.000 0.450 225 E N 1.479 121.440 120.200 -0.398 0.000 2.442 225 E HA 0.211 4.561 4.350 -0.000 0.000 0.195 225 E C -0.118 176.137 176.600 -0.575 0.000 1.030 225 E CA 0.747 56.949 56.400 -0.331 0.000 0.869 225 E CB 0.138 29.773 29.700 -0.107 0.000 0.857 225 E HN 0.617 nan 8.360 nan 0.000 0.505 226 Y N -2.667 117.125 120.300 -0.846 0.000 2.570 226 Y HA 0.719 5.269 4.550 -0.000 0.000 0.345 226 Y C -0.265 175.328 175.900 -0.513 0.000 1.014 226 Y CA -1.626 55.909 58.100 -0.942 0.000 1.063 226 Y CB 1.033 38.433 38.460 -1.767 0.000 1.272 226 Y HN -0.246 nan 8.280 nan 0.000 0.477 227 T N 0.828 115.307 114.554 -0.125 0.000 2.885 227 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 227 T C -0.952 173.751 174.700 0.005 0.000 1.019 227 T CA -0.368 61.662 62.100 -0.116 0.000 1.010 227 T CB 1.065 69.803 68.868 -0.218 0.000 1.022 227 T HN 0.850 nan 8.240 nan 0.000 0.466 228 T N 4.629 119.177 114.554 -0.011 0.000 2.855 228 T HA 0.647 4.997 4.350 -0.000 0.000 0.281 228 T C -0.460 174.188 174.700 -0.087 0.000 1.007 228 T CA -0.513 61.559 62.100 -0.046 0.000 1.009 228 T CB 0.611 69.477 68.868 -0.003 0.000 0.983 228 T HN 0.578 nan 8.240 nan 0.000 0.455 229 I N 2.649 123.106 120.570 -0.189 0.000 2.466 229 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 229 I C -0.805 175.063 176.117 -0.415 0.000 1.026 229 I CA -0.914 60.227 61.300 -0.264 0.000 1.078 229 I CB 1.667 39.453 38.000 -0.357 0.000 1.249 229 I HN 0.643 nan 8.210 nan 0.000 0.429 230 H N 5.744 124.620 119.070 -0.323 0.000 2.761 230 H HA 0.385 4.941 4.556 -0.000 0.000 0.284 230 H C -0.967 174.212 175.328 -0.248 0.000 1.105 230 H CA -0.050 55.882 56.048 -0.194 0.000 1.352 230 H CB 0.265 29.975 29.762 -0.086 0.000 1.423 230 H HN 0.299 nan 8.280 nan 0.000 0.464 231 Y N 1.577 121.945 120.300 0.112 0.000 2.480 231 Y HA 0.514 5.064 4.550 -0.000 0.000 0.323 231 Y C 0.454 176.395 175.900 0.069 0.000 1.267 231 Y CA -0.666 57.470 58.100 0.059 0.000 1.336 231 Y CB 1.192 39.676 38.460 0.040 0.000 1.361 231 Y HN 0.399 nan 8.280 nan 0.000 0.518 232 K N -0.037 120.438 120.400 0.125 0.000 2.568 232 K HA 0.437 4.757 4.320 -0.000 0.000 0.273 232 K C -2.236 174.268 176.600 -0.161 0.000 0.951 232 K CA -0.875 55.477 56.287 0.109 0.000 0.854 232 K CB 2.148 34.721 32.500 0.121 0.000 1.424 232 K HN 0.406 nan 8.250 nan 0.000 0.427 233 Y N 1.671 122.042 120.300 0.119 0.000 2.350 233 Y HA 0.318 4.868 4.550 -0.000 0.000 0.338 233 Y C 0.443 176.356 175.900 0.021 0.000 0.961 233 Y CA -0.997 57.144 58.100 0.068 0.000 1.100 233 Y CB 1.593 40.083 38.460 0.050 0.000 1.179 233 Y HN 0.369 nan 8.280 nan 0.000 0.454 234 M N 2.052 121.701 119.600 0.083 0.000 2.475 234 M HA 0.251 4.731 4.480 -0.000 0.000 0.261 234 M C -0.439 175.721 176.300 -0.232 0.000 1.177 234 M CA 0.101 55.388 55.300 -0.022 0.000 0.979 234 M CB -0.145 32.453 32.600 -0.002 0.000 1.482 234 M HN 0.572 nan 8.290 nan 0.000 0.484 235 C N 0.864 120.042 119.300 -0.204 0.000 3.082 235 C HA 0.580 5.040 4.460 -0.000 0.000 0.324 235 C C -0.587 174.321 174.990 -0.136 0.000 1.210 235 C CA -0.809 57.972 59.018 -0.395 0.000 1.366 235 C CB 1.639 29.294 27.740 -0.141 0.000 1.756 235 C HN 0.437 nan 8.230 nan 0.000 0.485 236 N N 1.821 120.476 118.700 -0.075 0.000 2.434 236 N HA 0.271 5.010 4.740 -0.000 0.000 0.266 236 N C 0.932 176.468 175.510 0.044 0.000 1.223 236 N CA -0.116 52.951 53.050 0.027 0.000 0.972 236 N CB 1.460 39.999 38.487 0.086 0.000 1.207 236 N HN 0.750 nan 8.380 nan 0.000 0.525 237 S N -0.038 115.680 115.700 0.031 0.000 2.387 237 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 237 S C 1.999 176.620 174.600 0.035 0.000 1.026 237 S CA 1.188 59.403 58.200 0.026 0.000 0.972 237 S CB -0.139 63.060 63.200 -0.001 0.000 0.814 237 S HN 0.722 nan 8.310 nan 0.000 0.477 238 S N 0.923 116.648 115.700 0.043 0.000 2.368 238 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 238 S C 1.075 175.706 174.600 0.051 0.000 1.029 238 S CA 0.105 58.328 58.200 0.039 0.000 0.988 238 S CB -1.206 62.019 63.200 0.041 0.000 0.838 238 S HN 0.444 nan 8.310 nan 0.000 0.462 239 C N 3.485 122.837 119.300 0.087 0.000 1.576 239 C HA -0.061 4.399 4.460 -0.000 0.000 0.442 239 C C 0.850 175.887 174.990 0.079 0.000 1.502 239 C CA 0.146 59.232 59.018 0.113 0.000 1.594 239 C CB -1.840 26.014 27.740 0.191 0.000 2.922 239 C HN 0.595 nan 8.230 nan 0.000 0.574 240 M N 3.466 123.102 119.600 0.060 0.000 2.235 240 M HA 0.393 4.873 4.480 -0.000 0.000 0.351 240 M C 1.387 177.722 176.300 0.058 0.000 1.178 240 M CA 1.270 56.595 55.300 0.042 0.000 1.143 240 M CB 0.591 33.205 32.600 0.024 0.000 1.530 240 M HN 0.992 nan 8.290 nan 0.000 0.461 241 G N 1.458 110.287 108.800 0.049 0.000 2.176 241 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.253 241 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.253 241 G C 0.205 175.151 174.900 0.076 0.000 0.979 241 G CA 0.057 45.191 45.100 0.057 0.000 0.641 241 G HN 1.027 nan 8.290 nan 0.000 0.530 242 G N -1.181 107.672 108.800 0.087 0.000 3.364 242 G HA2 0.566 4.526 3.960 -0.000 0.000 0.191 242 G HA3 0.566 4.526 3.960 -0.000 0.000 0.191 242 G C 1.274 176.251 174.900 0.128 0.000 1.352 242 G CA 0.432 45.599 45.100 0.112 0.000 0.758 242 G HN 0.183 nan 8.290 nan 0.000 0.730 243 M N -0.144 119.540 119.600 0.140 0.000 2.175 243 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 243 M C 0.906 177.221 176.300 0.025 0.000 1.063 243 M CA 1.111 56.520 55.300 0.181 0.000 1.119 243 M CB -0.280 32.417 32.600 0.162 0.000 1.377 243 M HN 0.503 nan 8.290 nan 0.000 0.415 244 N N 1.565 120.275 118.700 0.018 0.000 2.641 244 N HA -0.209 4.531 4.740 -0.000 0.000 0.267 244 N C -0.445 175.029 175.510 -0.061 0.000 1.087 244 N CA 0.589 53.625 53.050 -0.023 0.000 0.731 244 N CB -0.281 38.181 38.487 -0.040 0.000 0.886 244 N HN 0.342 nan 8.380 nan 0.000 0.547 245 R N -2.345 118.136 120.500 -0.032 0.000 4.010 245 R HA -0.250 4.090 4.340 -0.000 0.000 0.409 245 R C -0.328 175.924 176.300 -0.080 0.000 1.120 245 R CA 1.652 57.728 56.100 -0.040 0.000 1.244 245 R CB -1.847 28.432 30.300 -0.036 0.000 1.799 245 R HN 0.705 nan 8.270 nan 0.000 0.559 246 R N 2.187 122.606 120.500 -0.135 0.000 2.234 246 R HA 0.242 4.582 4.340 -0.000 0.000 0.324 246 R C -1.890 174.373 176.300 -0.063 0.000 1.054 246 R CA -1.499 54.469 56.100 -0.220 0.000 0.912 246 R CB 0.738 30.695 30.300 -0.571 0.000 1.030 246 R HN -0.032 nan 8.270 nan 0.000 0.455 247 P HA 0.046 nan 4.420 nan 0.000 0.271 247 P C -0.399 176.935 177.300 0.055 0.000 1.216 247 P CA 0.089 63.181 63.100 -0.013 0.000 0.771 247 P CB 0.682 32.365 31.700 -0.029 0.000 0.864 248 I N -0.052 120.520 120.570 0.004 0.000 2.797 248 I HA 0.609 4.779 4.170 -0.000 0.000 0.307 248 I C -1.056 174.999 176.117 -0.104 0.000 1.033 248 I CA -1.609 59.681 61.300 -0.016 0.000 1.071 248 I CB 1.863 39.819 38.000 -0.072 0.000 1.255 248 I HN 0.048 nan 8.210 nan 0.000 0.445 249 L N 2.841 123.992 121.223 -0.122 0.000 2.322 249 L HA 0.519 4.858 4.340 -0.000 0.000 0.281 249 L C -0.274 176.442 176.870 -0.257 0.000 1.014 249 L CA 0.165 54.899 54.840 -0.176 0.000 0.815 249 L CB 1.928 43.930 42.059 -0.096 0.000 1.247 249 L HN 0.707 nan 8.230 nan 0.000 0.421 250 T N 5.603 119.873 114.554 -0.473 0.000 2.743 250 T HA 0.509 4.859 4.350 -0.000 0.000 0.292 250 T C -0.111 174.368 174.700 -0.369 0.000 0.972 250 T CA -0.292 61.511 62.100 -0.495 0.000 0.967 250 T CB 0.245 68.618 68.868 -0.825 0.000 0.926 250 T HN 0.194 nan 8.240 nan 0.000 0.459 251 I N 4.851 125.316 120.570 -0.174 0.000 2.342 251 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 251 I C -0.079 176.039 176.117 0.002 0.000 1.010 251 I CA -0.794 60.476 61.300 -0.049 0.000 1.308 251 I CB 0.963 38.951 38.000 -0.020 0.000 1.400 251 I HN 0.452 nan 8.210 nan 0.000 0.488 252 I N 6.193 126.833 120.570 0.116 0.000 2.390 252 I HA 0.211 4.381 4.170 -0.000 0.000 0.283 252 I C 0.449 176.721 176.117 0.259 0.000 1.016 252 I CA -0.295 61.121 61.300 0.194 0.000 1.151 252 I CB 1.399 39.583 38.000 0.307 0.000 1.293 252 I HN 0.561 nan 8.210 nan 0.000 0.458 253 T N 3.803 118.431 114.554 0.123 0.000 2.895 253 T HA 0.664 5.013 4.350 -0.000 0.000 0.283 253 T C -0.491 174.108 174.700 -0.170 0.000 1.014 253 T CA -0.772 61.339 62.100 0.018 0.000 1.037 253 T CB 2.427 71.301 68.868 0.009 0.000 1.006 253 T HN 0.317 nan 8.240 nan 0.000 0.468 254 L N 2.944 123.908 121.223 -0.431 0.000 2.283 254 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 254 L C -0.230 176.453 176.870 -0.313 0.000 1.033 254 L CA -0.299 54.202 54.840 -0.565 0.000 0.848 254 L CB 0.356 41.713 42.059 -1.169 0.000 1.226 254 L HN 0.849 nan 8.230 nan 0.000 0.429 255 E N 1.969 122.048 120.200 -0.202 0.000 2.221 255 E HA 0.457 4.807 4.350 -0.000 0.000 0.268 255 E C -1.133 175.383 176.600 -0.141 0.000 0.933 255 E CA -1.026 55.294 56.400 -0.134 0.000 0.809 255 E CB 1.392 31.045 29.700 -0.078 0.000 1.190 255 E HN 0.579 nan 8.360 nan 0.000 0.406 256 D N 0.658 120.991 120.400 -0.113 0.000 2.393 256 D HA -0.094 4.546 4.640 -0.000 0.000 0.246 256 D C 1.137 177.396 176.300 -0.068 0.000 1.275 256 D CA -0.090 53.846 54.000 -0.105 0.000 0.979 256 D CB 0.440 41.197 40.800 -0.073 0.000 1.101 256 D HN 0.435 nan 8.370 nan 0.000 0.505 257 S N -0.940 114.727 115.700 -0.054 0.000 2.420 257 S HA -0.237 4.233 4.470 -0.000 0.000 0.237 257 S C 1.548 176.132 174.600 -0.028 0.000 1.023 257 S CA 1.316 59.495 58.200 -0.036 0.000 0.991 257 S CB -0.935 62.249 63.200 -0.027 0.000 0.792 257 S HN 0.606 nan 8.310 nan 0.000 0.488 258 S N -0.641 115.043 115.700 -0.027 0.000 2.557 258 S HA 0.573 5.043 4.470 -0.000 0.000 0.223 258 S C 1.424 176.011 174.600 -0.021 0.000 0.969 258 S CA 0.281 58.469 58.200 -0.020 0.000 0.927 258 S CB -0.007 63.184 63.200 -0.015 0.000 0.806 258 S HN 1.447 nan 8.310 nan 0.000 0.489 259 G N 1.533 110.316 108.800 -0.029 0.000 2.194 259 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 259 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 259 G C -0.204 174.678 174.900 -0.030 0.000 0.987 259 G CA -0.298 44.785 45.100 -0.028 0.000 0.635 259 G HN 0.506 nan 8.290 nan 0.000 0.520 260 N N 1.004 119.688 118.700 -0.027 0.000 2.492 260 N HA 0.265 5.005 4.740 -0.000 0.000 0.260 260 N C 0.376 175.871 175.510 -0.024 0.000 1.215 260 N CA -0.262 52.776 53.050 -0.021 0.000 0.923 260 N CB 0.969 39.452 38.487 -0.008 0.000 1.092 260 N HN 0.253 nan 8.380 nan 0.000 0.448 261 L N 3.245 124.457 121.223 -0.017 0.000 2.418 261 L HA 0.087 4.426 4.340 -0.000 0.000 0.274 261 L C 0.651 177.558 176.870 0.063 0.000 1.135 261 L CA 0.320 55.159 54.840 -0.002 0.000 0.870 261 L CB 0.078 42.122 42.059 -0.025 0.000 1.154 261 L HN 0.589 nan 8.230 nan 0.000 0.462 262 L N 4.875 126.135 121.223 0.061 0.000 2.701 262 L HA 0.402 4.742 4.340 -0.000 0.000 0.238 262 L C 0.721 177.733 176.870 0.237 0.000 1.106 262 L CA 0.139 55.068 54.840 0.148 0.000 0.898 262 L CB 0.636 42.652 42.059 -0.072 0.000 1.188 262 L HN 0.782 nan 8.230 nan 0.000 0.508 263 G N 0.169 109.075 108.800 0.177 0.000 2.404 263 G HA2 0.417 4.377 3.960 -0.000 0.000 0.298 263 G HA3 0.417 4.377 3.960 -0.000 0.000 0.298 263 G C -2.008 173.035 174.900 0.240 0.000 1.577 263 G CA -0.588 44.653 45.100 0.234 0.000 0.847 263 G HN -0.100 nan 8.290 nan 0.000 0.598 264 R N 0.317 121.098 120.500 0.467 0.000 2.739 264 R HA 0.696 5.036 4.340 -0.000 0.000 0.271 264 R C -2.139 174.416 176.300 0.426 0.000 1.010 264 R CA -0.642 55.709 56.100 0.418 0.000 0.897 264 R CB 2.611 33.082 30.300 0.285 0.000 1.236 264 R HN 0.625 nan 8.270 nan 0.000 0.466 265 D N -0.460 120.154 120.400 0.356 0.000 2.713 265 D HA 0.457 5.097 4.640 -0.000 0.000 0.306 265 D C -1.692 174.754 176.300 0.243 0.000 1.299 265 D CA 0.154 54.311 54.000 0.262 0.000 0.823 265 D CB 2.274 43.187 40.800 0.187 0.000 1.353 265 D HN 0.657 nan 8.370 nan 0.000 0.447 266 S N -0.713 115.146 115.700 0.264 0.000 2.643 266 S HA 0.786 5.255 4.470 -0.000 0.000 0.266 266 S C -1.590 173.241 174.600 0.385 0.000 1.130 266 S CA -0.945 57.389 58.200 0.223 0.000 0.817 266 S CB 1.477 64.718 63.200 0.070 0.000 1.107 266 S HN 0.697 nan 8.310 nan 0.000 0.471 267 F N -1.382 118.631 119.950 0.106 0.000 2.725 267 F HA 0.775 5.302 4.527 -0.000 0.000 0.309 267 F C -0.837 174.975 175.800 0.020 0.000 1.132 267 F CA -0.912 57.140 58.000 0.087 0.000 0.957 267 F CB 0.890 39.959 39.000 0.115 0.000 1.286 267 F HN 0.915 nan 8.300 nan 0.000 0.440 268 E N 1.230 121.480 120.200 0.084 0.000 2.374 268 E HA 0.625 4.975 4.350 -0.000 0.000 0.260 268 E C -1.653 174.890 176.600 -0.095 0.000 1.101 268 E CA -0.792 55.565 56.400 -0.072 0.000 0.907 268 E CB 1.859 31.522 29.700 -0.062 0.000 1.014 268 E HN 0.818 nan 8.360 nan 0.000 0.427 269 V N 3.143 122.921 119.914 -0.227 0.000 3.048 269 V HA 0.527 4.647 4.120 -0.000 0.000 0.303 269 V C -1.697 174.178 176.094 -0.365 0.000 1.214 269 V CA -0.712 61.396 62.300 -0.319 0.000 0.984 269 V CB 2.037 33.631 31.823 -0.383 0.000 1.054 269 V HN 0.805 nan 8.190 nan 0.000 0.430 270 R N 4.178 124.411 120.500 -0.446 0.000 2.513 270 R HA 0.756 5.096 4.340 -0.000 0.000 0.301 270 R C -1.974 174.205 176.300 -0.201 0.000 0.968 270 R CA -0.479 55.446 56.100 -0.292 0.000 0.872 270 R CB 2.159 32.278 30.300 -0.301 0.000 1.177 270 R HN 0.638 nan 8.270 nan 0.000 0.444 271 V N 5.145 124.984 119.914 -0.125 0.000 2.333 271 V HA 0.406 4.526 4.120 -0.000 0.000 0.274 271 V C -0.010 176.092 176.094 0.013 0.000 1.028 271 V CA -0.498 61.765 62.300 -0.062 0.000 0.851 271 V CB 0.532 32.331 31.823 -0.039 0.000 1.000 271 V HN 0.946 nan 8.190 nan 0.000 0.456 272 C N 2.371 121.702 119.300 0.051 0.000 3.288 272 C HA 0.860 5.320 4.460 -0.000 0.000 0.318 272 C C 1.380 176.418 174.990 0.080 0.000 1.356 272 C CA -0.236 58.826 59.018 0.072 0.000 1.359 272 C CB 1.356 29.150 27.740 0.090 0.000 1.688 272 C HN 0.848 nan 8.230 nan 0.000 0.467 273 A N -0.647 122.217 122.820 0.072 0.000 1.969 273 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 273 A C 0.961 178.581 177.584 0.059 0.000 1.169 273 A CA 1.533 53.610 52.037 0.067 0.000 0.635 273 A CB -0.554 18.481 19.000 0.059 0.000 0.810 273 A HN 1.026 nan 8.150 nan 0.000 0.445 274 C N 0.734 120.067 119.300 0.056 0.000 2.357 274 C HA 0.377 4.837 4.460 -0.000 0.000 0.300 274 C C -1.171 173.845 174.990 0.045 0.000 1.074 274 C CA -0.834 58.208 59.018 0.040 0.000 1.566 274 C CB 0.716 28.469 27.740 0.022 0.000 1.791 274 C HN 0.491 nan 8.230 nan 0.000 0.415 275 P HA -0.043 nan 4.420 nan 0.000 0.215 275 P C 1.630 178.892 177.300 -0.062 0.000 1.157 275 P CA 1.659 64.811 63.100 0.087 0.000 0.856 275 P CB 0.273 32.058 31.700 0.142 0.000 0.786 276 G N 0.588 109.358 108.800 -0.051 0.000 2.446 276 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 276 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 276 G C 1.960 176.768 174.900 -0.152 0.000 1.168 276 G CA 0.873 45.911 45.100 -0.103 0.000 0.771 276 G HN 0.230 nan 8.290 nan 0.000 0.551 277 R N 0.360 120.799 120.500 -0.102 0.000 2.096 277 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 277 R C 2.287 178.493 176.300 -0.157 0.000 1.134 277 R CA 1.966 58.006 56.100 -0.100 0.000 0.917 277 R CB -0.519 29.750 30.300 -0.051 0.000 0.832 277 R HN 0.202 nan 8.270 nan 0.000 0.430 278 D N -0.170 120.146 120.400 -0.140 0.000 2.239 278 D HA -0.222 4.418 4.640 -0.000 0.000 0.202 278 D C 1.845 177.873 176.300 -0.453 0.000 0.993 278 D CA 1.129 55.036 54.000 -0.154 0.000 0.874 278 D CB -0.251 40.569 40.800 0.032 0.000 0.922 278 D HN 0.298 nan 8.370 nan 0.000 0.464 279 R N 0.702 120.715 120.500 -0.813 0.000 2.082 279 R HA -0.143 4.196 4.340 -0.000 0.000 0.228 279 R C 2.411 178.410 176.300 -0.503 0.000 1.140 279 R CA 1.580 56.988 56.100 -1.153 0.000 0.920 279 R CB -0.028 29.727 30.300 -0.908 0.000 0.828 279 R HN 0.180 nan 8.270 nan 0.000 0.430 280 R N -0.106 120.206 120.500 -0.314 0.000 2.083 280 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 280 R C 1.843 178.060 176.300 -0.138 0.000 1.137 280 R CA 2.067 58.058 56.100 -0.182 0.000 0.951 280 R CB -1.495 28.725 30.300 -0.132 0.000 0.851 280 R HN 0.192 nan 8.270 nan 0.000 0.434 281 T N 1.271 115.744 114.554 -0.135 0.000 2.802 281 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 281 T C 1.336 176.002 174.700 -0.057 0.000 1.062 281 T CA 2.080 64.132 62.100 -0.081 0.000 1.133 281 T CB -0.060 68.767 68.868 -0.067 0.000 0.852 281 T HN 0.543 nan 8.240 nan 0.000 0.485 282 E N -0.008 120.144 120.200 -0.079 0.000 2.372 282 E HA 0.065 4.415 4.350 -0.000 0.000 0.201 282 E C 1.883 178.474 176.600 -0.014 0.000 0.938 282 E CA -0.015 56.381 56.400 -0.006 0.000 0.944 282 E CB 0.196 29.961 29.700 0.109 0.000 0.937 282 E HN 0.520 nan 8.360 nan 0.000 0.495 283 E N 1.713 121.872 120.200 -0.069 0.000 2.510 283 E HA -0.119 4.231 4.350 -0.000 0.000 0.202 283 E C 0.252 176.827 176.600 -0.041 0.000 1.072 283 E CA 0.459 56.824 56.400 -0.059 0.000 0.883 283 E CB -0.109 29.532 29.700 -0.097 0.000 0.818 283 E HN 0.343 nan 8.360 nan 0.000 0.548 284 E N 0.000 120.179 120.200 -0.035 0.000 2.725 284 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 284 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 284 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 284 E HN 0.000 nan 8.360 nan 0.000 0.440