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 3exj_1_B DATA FIRST_RESID 96 DATA SEQUENCE SQKTYQGNYG FHLGFLQSGT AKSVMCTYSP PLNKLFCQLA KTCPVQLWVS DATA SEQUENCE ATPPAGSRVR AMAIYKKSQH MTEVVRRCPH HERCSDGDGL APPQHLIRVE DATA SEQUENCE GNLYPEYLED RQTFRHSVVV PYEPPEAGSE YTTIHYKYMC NSSCMGGMNR DATA SEQUENCE RPILTIITLE DSSGNLLGRD SFEVRVCACP GRDRRTEEEN FRKK 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.611 174.600 0.018 0.000 1.055 96 S CA 0.000 58.208 58.200 0.014 0.000 1.107 96 S CB 0.000 63.206 63.200 0.010 0.000 0.593 97 Q N 1.336 121.152 119.800 0.026 0.000 2.245 97 Q HA 0.269 4.603 4.340 -0.009 0.000 0.201 97 Q C 0.929 176.958 176.000 0.048 0.000 0.955 97 Q CA 1.495 57.315 55.803 0.029 0.000 0.870 97 Q CB -0.934 27.820 28.738 0.027 0.000 0.945 97 Q HN 0.907 nan 8.270 nan 0.000 0.461 98 K N 1.359 121.797 120.400 0.064 0.000 2.276 98 K HA 0.430 4.744 4.320 -0.009 0.000 0.283 98 K C -0.514 176.149 176.600 0.106 0.000 1.044 98 K CA 0.082 56.424 56.287 0.091 0.000 0.944 98 K CB 1.061 33.627 32.500 0.111 0.000 1.012 98 K HN 0.191 nan 8.250 nan 0.000 0.472 99 T N 0.718 115.337 114.554 0.108 0.000 2.809 99 T HA 0.404 4.748 4.350 -0.009 0.000 0.284 99 T C -0.955 173.829 174.700 0.139 0.000 0.992 99 T CA -0.852 61.295 62.100 0.079 0.000 0.957 99 T CB 0.349 69.259 68.868 0.070 0.000 0.942 99 T HN 0.641 nan 8.240 nan 0.000 0.439 100 Y N 1.268 121.641 120.300 0.121 0.000 2.425 100 Y HA 0.560 5.104 4.550 -0.009 0.000 0.344 100 Y C 0.864 176.866 175.900 0.169 0.000 0.969 100 Y CA -1.357 56.810 58.100 0.112 0.000 1.052 100 Y CB 1.677 40.188 38.460 0.085 0.000 1.215 100 Y HN 0.579 nan 8.280 nan 0.000 0.451 101 Q N 3.350 123.332 119.800 0.304 0.000 2.378 101 Q HA 0.235 4.570 4.340 -0.009 0.000 0.205 101 Q C 1.054 177.284 176.000 0.383 0.000 0.954 101 Q CA 0.751 56.729 55.803 0.293 0.000 0.901 101 Q CB 0.047 28.917 28.738 0.221 0.000 0.981 101 Q HN 1.199 nan 8.270 nan 0.000 0.483 102 G N 1.578 110.681 108.800 0.506 0.000 2.645 102 G HA2 -0.364 3.591 3.960 -0.009 0.000 0.246 102 G HA3 -0.364 3.591 3.960 -0.009 0.000 0.246 102 G C -0.150 174.837 174.900 0.144 0.000 1.322 102 G CA 0.073 45.408 45.100 0.391 0.000 0.898 102 G HN 0.470 nan 8.290 nan 0.000 0.573 103 N N -0.517 118.175 118.700 -0.013 0.000 2.521 103 N HA 0.152 4.887 4.740 -0.009 0.000 0.188 103 N C 0.679 175.865 175.510 -0.540 0.000 1.146 103 N CA 0.654 53.523 53.050 -0.302 0.000 0.893 103 N CB 0.077 38.285 38.487 -0.465 0.000 0.975 103 N HN 0.472 nan 8.380 nan 0.000 0.451 104 Y N -0.792 119.572 120.300 0.106 0.000 2.588 104 Y HA 0.290 4.835 4.550 -0.009 0.000 0.247 104 Y C 1.311 177.305 175.900 0.155 0.000 1.157 104 Y CA -0.561 57.595 58.100 0.095 0.000 1.215 104 Y CB 0.633 39.117 38.460 0.040 0.000 1.245 104 Y HN -0.075 nan 8.280 nan 0.000 0.534 105 G N 1.374 110.329 108.800 0.258 0.000 2.356 105 G HA2 -0.363 3.591 3.960 -0.009 0.000 0.296 105 G HA3 -0.363 3.591 3.960 -0.009 0.000 0.296 105 G C -0.088 175.030 174.900 0.364 0.000 1.022 105 G CA 0.058 45.321 45.100 0.272 0.000 0.961 105 G HN 0.343 nan 8.290 nan 0.000 0.510 106 F N 1.922 121.994 119.950 0.202 0.000 2.443 106 F HA 0.620 5.141 4.527 -0.010 0.000 0.353 106 F C 0.671 176.583 175.800 0.187 0.000 1.101 106 F CA 0.030 58.112 58.000 0.137 0.000 1.226 106 F CB 0.664 39.701 39.000 0.061 0.000 1.140 106 F HN 0.667 nan 8.300 nan 0.000 0.557 107 H N 3.396 121.985 119.070 -0.801 0.000 2.969 107 H HA 0.539 5.090 4.556 -0.009 0.000 0.304 107 H C -2.003 172.929 175.328 -0.661 0.000 1.400 107 H CA -1.368 54.299 56.048 -0.634 0.000 1.182 107 H CB 0.412 30.014 29.762 -0.268 0.000 1.865 107 H HN 0.616 nan 8.280 nan 0.000 0.512 108 L N 0.853 121.832 121.223 -0.406 0.000 2.387 108 L HA 0.816 5.151 4.340 -0.009 0.000 0.266 108 L C 0.673 177.273 176.870 -0.451 0.000 1.059 108 L CA -0.426 54.138 54.840 -0.460 0.000 0.801 108 L CB 1.621 43.389 42.059 -0.485 0.000 1.223 108 L HN 0.950 nan 8.230 nan 0.000 0.456 109 G N 0.179 108.600 108.800 -0.633 0.000 2.619 109 G HA2 0.742 4.696 3.960 -0.009 0.000 0.296 109 G HA3 0.742 4.696 3.960 -0.009 0.000 0.296 109 G C -1.673 172.647 174.900 -0.966 0.000 1.334 109 G CA -0.322 44.440 45.100 -0.564 0.000 0.934 109 G HN 0.245 nan 8.290 nan 0.000 0.476 110 F N -0.676 119.017 119.950 -0.429 0.000 2.620 110 F HA 0.538 5.059 4.527 -0.010 0.000 0.320 110 F C 0.102 175.768 175.800 -0.223 0.000 1.069 110 F CA -1.046 56.697 58.000 -0.427 0.000 0.953 110 F CB 1.950 40.474 39.000 -0.794 0.000 1.322 110 F HN 0.407 nan 8.300 nan 0.000 0.479 111 L N 2.119 123.373 121.223 0.053 0.000 2.525 111 L HA 0.081 4.416 4.340 -0.009 0.000 0.278 111 L C 0.133 177.066 176.870 0.104 0.000 1.218 111 L CA 0.414 55.292 54.840 0.063 0.000 0.878 111 L CB 0.174 42.289 42.059 0.093 0.000 1.127 111 L HN 0.568 nan 8.230 nan 0.000 0.492 112 Q N 2.361 122.212 119.800 0.086 0.000 2.417 112 Q HA 0.254 4.589 4.340 -0.009 0.000 0.241 112 Q C 0.363 176.416 176.000 0.089 0.000 1.008 112 Q CA 0.020 55.878 55.803 0.092 0.000 0.901 112 Q CB 0.749 29.535 28.738 0.081 0.000 1.259 112 Q HN 0.886 nan 8.270 nan 0.000 0.489 113 S N -0.314 115.433 115.700 0.079 0.000 2.617 113 S HA 0.476 4.940 4.470 -0.009 0.000 0.259 113 S C 0.835 175.466 174.600 0.052 0.000 1.301 113 S CA -0.082 58.156 58.200 0.062 0.000 0.984 113 S CB 0.908 64.135 63.200 0.044 0.000 0.954 113 S HN 1.050 nan 8.310 nan 0.000 0.572 114 G N -0.223 108.602 108.800 0.042 0.000 2.142 114 G HA2 -0.112 3.843 3.960 -0.009 0.000 0.225 114 G HA3 -0.112 3.843 3.960 -0.009 0.000 0.225 114 G C -0.014 174.910 174.900 0.040 0.000 1.015 114 G CA 0.071 45.193 45.100 0.037 0.000 0.716 114 G HN 1.017 nan 8.290 nan 0.000 0.508 115 T N -0.646 113.936 114.554 0.046 0.000 2.907 115 T HA 0.685 5.030 4.350 -0.009 0.000 0.292 115 T C 1.461 176.189 174.700 0.045 0.000 1.043 115 T CA 0.389 62.518 62.100 0.048 0.000 1.003 115 T CB 1.725 70.629 68.868 0.060 0.000 1.084 115 T HN 1.061 nan 8.240 nan 0.000 0.483 116 A N 1.334 124.179 122.820 0.041 0.000 2.070 116 A HA -0.047 4.267 4.320 -0.009 0.000 0.220 116 A C 2.063 179.675 177.584 0.046 0.000 1.159 116 A CA 1.551 53.611 52.037 0.038 0.000 0.656 116 A CB -0.437 18.582 19.000 0.031 0.000 0.800 116 A HN 0.595 nan 8.150 nan 0.000 0.453 117 K N 1.100 121.534 120.400 0.056 0.000 2.211 117 K HA -0.103 4.212 4.320 -0.009 0.000 0.203 117 K C 2.148 178.794 176.600 0.078 0.000 1.050 117 K CA 1.545 57.874 56.287 0.070 0.000 0.945 117 K CB -0.517 32.034 32.500 0.086 0.000 0.732 117 K HN 0.567 nan 8.250 nan 0.000 0.451 118 S N -0.660 115.083 115.700 0.070 0.000 2.407 118 S HA -0.163 4.301 4.470 -0.009 0.000 0.235 118 S C 1.941 176.577 174.600 0.060 0.000 1.036 118 S CA 1.545 59.786 58.200 0.068 0.000 1.013 118 S CB -0.841 62.389 63.200 0.050 0.000 0.820 118 S HN 0.047 nan 8.310 nan 0.000 0.476 119 V N 1.842 121.787 119.914 0.052 0.000 2.427 119 V HA -0.083 4.031 4.120 -0.009 0.000 0.248 119 V C 2.504 178.634 176.094 0.061 0.000 1.051 119 V CA 1.923 64.251 62.300 0.046 0.000 1.048 119 V CB -0.668 31.178 31.823 0.038 0.000 0.666 119 V HN 0.585 nan 8.190 nan 0.000 0.456 120 M N -1.938 117.707 119.600 0.074 0.000 2.516 120 M HA 0.219 4.694 4.480 -0.009 0.000 0.259 120 M C 0.667 177.038 176.300 0.118 0.000 1.146 120 M CA 0.500 55.853 55.300 0.088 0.000 1.122 120 M CB 0.093 32.742 32.600 0.082 0.000 1.341 120 M HN 0.449 nan 8.290 nan 0.000 0.478 121 C N 1.323 120.698 119.300 0.126 0.000 2.599 121 C HA 0.652 5.107 4.460 -0.009 0.000 0.354 121 C C -0.558 174.526 174.990 0.158 0.000 1.092 121 C CA -0.189 58.926 59.018 0.161 0.000 1.280 121 C CB 1.058 28.905 27.740 0.179 0.000 1.829 121 C HN 0.470 nan 8.230 nan 0.000 0.454 122 T N 4.868 119.531 114.554 0.182 0.000 2.991 122 T HA 0.509 4.853 4.350 -0.009 0.000 0.303 122 T C -1.525 173.311 174.700 0.226 0.000 1.015 122 T CA -0.179 62.019 62.100 0.164 0.000 1.007 122 T CB 0.896 69.811 68.868 0.078 0.000 1.034 122 T HN 0.704 nan 8.240 nan 0.000 0.446 123 Y N 3.687 124.008 120.300 0.036 0.000 2.310 123 Y HA 0.644 5.188 4.550 -0.010 0.000 0.326 123 Y C 0.093 175.960 175.900 -0.056 0.000 1.151 123 Y CA -0.592 57.463 58.100 -0.075 0.000 1.195 123 Y CB 1.558 39.870 38.460 -0.248 0.000 1.210 123 Y HN 0.549 nan 8.280 nan 0.000 0.483 124 S N 7.884 123.091 115.700 -0.822 0.000 2.520 124 S HA 0.382 4.846 4.470 -0.009 0.000 0.324 124 S C -2.111 171.886 174.600 -1.006 0.000 1.069 124 S CA -1.756 56.063 58.200 -0.634 0.000 1.121 124 S CB 0.923 64.008 63.200 -0.192 0.000 0.971 124 S HN 0.632 nan 8.310 nan 0.000 0.463 125 P HA -0.062 nan 4.420 nan 0.000 0.214 125 P C -1.368 175.767 177.300 -0.274 0.000 1.163 125 P CA 1.124 63.987 63.100 -0.396 0.000 0.883 125 P CB -0.591 31.044 31.700 -0.108 0.000 0.788 126 P HA -0.085 nan 4.420 nan 0.000 0.222 126 P C 0.869 177.895 177.300 -0.457 0.000 1.147 126 P CA 1.295 64.262 63.100 -0.222 0.000 0.790 126 P CB -0.134 31.516 31.700 -0.083 0.000 0.780 127 L N -0.828 120.127 121.223 -0.447 0.000 2.693 127 L HA 0.247 4.582 4.340 -0.009 0.000 0.235 127 L C 0.820 177.517 176.870 -0.289 0.000 1.127 127 L CA -0.145 54.438 54.840 -0.429 0.000 0.914 127 L CB -1.612 40.255 42.059 -0.321 0.000 1.193 127 L HN 0.075 nan 8.230 nan 0.000 0.502 128 N N 1.318 119.834 118.700 -0.306 0.000 2.699 128 N HA -0.272 4.463 4.740 -0.009 0.000 0.256 128 N C 0.099 175.554 175.510 -0.091 0.000 0.993 128 N CA 0.482 53.452 53.050 -0.134 0.000 0.759 128 N CB -0.305 38.202 38.487 0.033 0.000 0.906 128 N HN 0.351 nan 8.380 nan 0.000 0.541 129 K N 1.267 121.492 120.400 -0.291 0.000 2.443 129 K HA 0.401 4.716 4.320 -0.009 0.000 0.252 129 K C -1.243 175.244 176.600 -0.190 0.000 0.933 129 K CA -0.809 55.354 56.287 -0.207 0.000 0.792 129 K CB 1.158 33.472 32.500 -0.310 0.000 1.185 129 K HN 0.141 nan 8.250 nan 0.000 0.425 130 L N 4.985 126.165 121.223 -0.072 0.000 2.264 130 L HA 0.484 4.818 4.340 -0.009 0.000 0.289 130 L C -1.601 175.160 176.870 -0.181 0.000 1.044 130 L CA 0.016 54.881 54.840 0.042 0.000 0.807 130 L CB 0.387 42.568 42.059 0.203 0.000 1.192 130 L HN 0.492 nan 8.230 nan 0.000 0.425 131 F N 5.045 124.993 119.950 -0.003 0.000 2.411 131 F HA 0.573 5.095 4.527 -0.009 0.000 0.352 131 F C 0.408 176.219 175.800 0.019 0.000 1.123 131 F CA -0.458 57.532 58.000 -0.016 0.000 1.044 131 F CB 1.058 40.041 39.000 -0.028 0.000 1.135 131 F HN 0.670 nan 8.300 nan 0.000 0.461 132 C N 1.183 120.556 119.300 0.122 0.000 3.241 132 C HA 0.722 5.177 4.460 -0.009 0.000 0.312 132 C C -0.835 174.218 174.990 0.104 0.000 1.350 132 C CA -1.104 57.991 59.018 0.129 0.000 1.415 132 C CB 1.363 29.193 27.740 0.150 0.000 1.770 132 C HN 0.818 nan 8.230 nan 0.000 0.466 133 Q N 0.735 120.604 119.800 0.114 0.000 2.221 133 Q HA 0.507 4.841 4.340 -0.009 0.000 0.242 133 Q C -0.444 175.616 176.000 0.100 0.000 0.940 133 Q CA -0.636 55.223 55.803 0.094 0.000 0.896 133 Q CB 1.580 30.368 28.738 0.083 0.000 1.226 133 Q HN 0.763 nan 8.270 nan 0.000 0.463 134 L N 1.275 122.540 121.223 0.071 0.000 2.499 134 L HA 0.104 4.438 4.340 -0.009 0.000 0.273 134 L C 0.320 177.220 176.870 0.051 0.000 1.195 134 L CA 0.791 55.661 54.840 0.050 0.000 0.882 134 L CB 0.144 42.194 42.059 -0.014 0.000 1.133 134 L HN 1.023 nan 8.230 nan 0.000 0.483 135 A N 2.850 125.707 122.820 0.062 0.000 2.979 135 A HA -0.176 4.138 4.320 -0.009 0.000 0.260 135 A C 0.165 177.790 177.584 0.068 0.000 1.282 135 A CA 1.075 53.142 52.037 0.050 0.000 0.971 135 A CB -1.737 17.273 19.000 0.017 0.000 1.124 135 A HN 0.605 nan 8.150 nan 0.000 0.826 136 K N 1.510 121.971 120.400 0.102 0.000 2.156 136 K HA 0.491 4.806 4.320 -0.009 0.000 0.271 136 K C 0.479 177.161 176.600 0.137 0.000 0.995 136 K CA 0.331 56.679 56.287 0.102 0.000 0.890 136 K CB 1.104 33.667 32.500 0.106 0.000 1.073 136 K HN 0.691 nan 8.250 nan 0.000 0.454 137 T N -0.855 113.761 114.554 0.104 0.000 2.853 137 T HA 0.161 4.506 4.350 -0.009 0.000 0.298 137 T C 0.292 175.118 174.700 0.211 0.000 0.978 137 T CA -0.585 61.594 62.100 0.132 0.000 1.152 137 T CB -0.403 68.480 68.868 0.025 0.000 0.914 137 T HN 0.419 nan 8.240 nan 0.000 0.539 138 C N 7.504 126.973 119.300 0.282 0.000 2.281 138 C HA 0.519 4.973 4.460 -0.009 0.000 0.323 138 C C -2.011 173.138 174.990 0.265 0.000 1.270 138 C CA -1.611 57.588 59.018 0.302 0.000 1.559 138 C CB 0.734 28.708 27.740 0.391 0.000 2.239 138 C HN 0.721 nan 8.230 nan 0.000 0.488 139 P HA 0.272 nan 4.420 nan 0.000 0.287 139 P C -0.729 176.517 177.300 -0.091 0.000 1.307 139 P CA 0.242 63.314 63.100 -0.047 0.000 0.777 139 P CB 1.076 32.787 31.700 0.018 0.000 0.883 140 V N 5.231 125.054 119.914 -0.152 0.000 2.513 140 V HA 0.265 4.379 4.120 -0.009 0.000 0.299 140 V C 0.510 176.427 176.094 -0.294 0.000 1.035 140 V CA -0.539 61.607 62.300 -0.258 0.000 0.889 140 V CB 1.671 33.462 31.823 -0.053 0.000 0.988 140 V HN 0.470 nan 8.190 nan 0.000 0.440 141 Q N 4.365 123.908 119.800 -0.428 0.000 2.241 141 Q HA 0.641 4.976 4.340 -0.009 0.000 0.254 141 Q C -1.212 174.689 176.000 -0.165 0.000 0.917 141 Q CA -0.506 55.124 55.803 -0.288 0.000 0.919 141 Q CB 2.175 30.650 28.738 -0.438 0.000 1.237 141 Q HN 0.571 nan 8.270 nan 0.000 0.434 142 L N 2.415 123.600 121.223 -0.064 0.000 2.280 142 L HA 0.452 4.786 4.340 -0.009 0.000 0.287 142 L C -1.129 175.718 176.870 -0.037 0.000 1.023 142 L CA -0.608 54.250 54.840 0.029 0.000 0.819 142 L CB 0.539 42.752 42.059 0.257 0.000 1.212 142 L HN 0.537 nan 8.230 nan 0.000 0.420 143 W N 4.048 125.120 121.300 -0.380 0.000 2.529 143 W HA 0.626 5.280 4.660 -0.010 0.000 0.321 143 W C -0.375 176.017 176.519 -0.211 0.000 1.047 143 W CA -0.686 56.442 57.345 -0.362 0.000 1.216 143 W CB 1.937 30.903 29.460 -0.823 0.000 1.357 143 W HN 0.186 nan 8.180 nan 0.000 0.489 144 V N 0.354 120.382 119.914 0.190 0.000 2.925 144 V HA 0.624 4.738 4.120 -0.009 0.000 0.311 144 V C 0.346 176.576 176.094 0.226 0.000 1.104 144 V CA -0.766 61.673 62.300 0.231 0.000 0.954 144 V CB 1.698 33.626 31.823 0.174 0.000 1.022 144 V HN 0.587 nan 8.190 nan 0.000 0.427 145 S N 1.220 117.062 115.700 0.237 0.000 2.517 145 S HA 0.709 5.173 4.470 -0.009 0.000 0.214 145 S C 0.629 175.327 174.600 0.163 0.000 0.991 145 S CA 0.360 58.678 58.200 0.196 0.000 0.906 145 S CB 0.226 63.533 63.200 0.179 0.000 0.789 145 S HN 2.079 nan 8.310 nan 0.000 0.513 146 A N 0.850 123.790 122.820 0.200 0.000 2.574 146 A HA 0.649 4.964 4.320 -0.009 0.000 0.297 146 A C -0.387 177.319 177.584 0.205 0.000 1.062 146 A CA -0.725 51.434 52.037 0.203 0.000 0.686 146 A CB 0.675 19.807 19.000 0.220 0.000 1.285 146 A HN 0.107 nan 8.150 nan 0.000 0.403 147 T N 4.148 118.779 114.554 0.128 0.000 2.829 147 T HA 0.370 4.715 4.350 -0.009 0.000 0.293 147 T C -2.224 172.409 174.700 -0.110 0.000 0.970 147 T CA 0.238 62.355 62.100 0.028 0.000 1.168 147 T CB -0.140 68.757 68.868 0.049 0.000 0.911 147 T HN 0.435 nan 8.240 nan 0.000 0.535 148 P HA 0.187 nan 4.420 nan 0.000 0.270 148 P C -2.156 174.894 177.300 -0.417 0.000 1.223 148 P CA -1.319 61.277 63.100 -0.839 0.000 0.785 148 P CB -0.266 30.873 31.700 -0.935 0.000 0.923 149 P HA 0.015 nan 4.420 nan 0.000 0.268 149 P C -0.597 176.643 177.300 -0.101 0.000 1.208 149 P CA -0.006 63.013 63.100 -0.135 0.000 0.777 149 P CB 0.315 31.966 31.700 -0.082 0.000 0.875 150 A N 1.694 124.488 122.820 -0.043 0.000 2.531 150 A HA 0.386 4.701 4.320 -0.009 0.000 0.236 150 A C 1.498 179.067 177.584 -0.025 0.000 1.062 150 A CA 0.749 52.774 52.037 -0.021 0.000 0.760 150 A CB -1.413 17.581 19.000 -0.010 0.000 0.995 150 A HN 0.964 nan 8.150 nan 0.000 0.501 151 G N 1.603 110.396 108.800 -0.011 0.000 2.143 151 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.249 151 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.249 151 G C 0.489 175.376 174.900 -0.020 0.000 0.981 151 G CA 0.365 45.456 45.100 -0.015 0.000 0.665 151 G HN 1.145 nan 8.290 nan 0.000 0.528 152 S N -0.255 115.430 115.700 -0.026 0.000 2.579 152 S HA 0.637 5.102 4.470 -0.009 0.000 0.275 152 S C 0.732 175.336 174.600 0.007 0.000 1.345 152 S CA 0.163 58.326 58.200 -0.060 0.000 1.031 152 S CB 0.935 64.028 63.200 -0.178 0.000 0.892 152 S HN 0.602 nan 8.310 nan 0.000 0.529 153 R N 0.311 120.794 120.500 -0.029 0.000 2.837 153 R HA 0.692 5.027 4.340 -0.009 0.000 0.271 153 R C -1.633 174.652 176.300 -0.025 0.000 0.993 153 R CA -0.718 55.380 56.100 -0.003 0.000 0.931 153 R CB 1.660 31.949 30.300 -0.017 0.000 1.206 153 R HN 0.375 nan 8.270 nan 0.000 0.474 154 V N 1.779 121.701 119.914 0.014 0.000 2.407 154 V HA 0.499 4.613 4.120 -0.009 0.000 0.291 154 V C -0.346 175.774 176.094 0.044 0.000 1.018 154 V CA -0.775 61.538 62.300 0.023 0.000 0.842 154 V CB 1.453 33.341 31.823 0.109 0.000 0.996 154 V HN 0.586 nan 8.190 nan 0.000 0.426 155 R N 3.187 123.700 120.500 0.023 0.000 2.532 155 R HA 0.853 5.187 4.340 -0.009 0.000 0.295 155 R C -0.650 175.672 176.300 0.037 0.000 0.968 155 R CA -0.395 55.720 56.100 0.026 0.000 0.916 155 R CB 1.870 32.167 30.300 -0.004 0.000 1.124 155 R HN 0.815 nan 8.270 nan 0.000 0.463 156 A N 4.986 127.812 122.820 0.009 0.000 2.343 156 A HA 0.608 4.922 4.320 -0.009 0.000 0.316 156 A C -1.027 176.500 177.584 -0.096 0.000 1.104 156 A CA -0.753 51.223 52.037 -0.102 0.000 0.768 156 A CB 1.466 20.267 19.000 -0.331 0.000 1.213 156 A HN 0.807 nan 8.150 nan 0.000 0.456 157 M N 2.363 121.896 119.600 -0.113 0.000 2.484 157 M HA 0.715 5.189 4.480 -0.009 0.000 0.289 157 M C -1.320 174.905 176.300 -0.125 0.000 1.206 157 M CA -0.552 54.694 55.300 -0.091 0.000 0.892 157 M CB 2.151 34.714 32.600 -0.062 0.000 1.712 157 M HN 0.944 nan 8.290 nan 0.000 0.462 158 A N 4.701 127.450 122.820 -0.119 0.000 2.330 158 A HA 0.868 5.182 4.320 -0.009 0.000 0.327 158 A C -1.055 176.409 177.584 -0.200 0.000 1.155 158 A CA -0.764 51.179 52.037 -0.157 0.000 0.803 158 A CB 0.712 19.636 19.000 -0.127 0.000 1.208 158 A HN 0.903 nan 8.150 nan 0.000 0.477 159 I N -1.506 118.934 120.570 -0.216 0.000 2.769 159 I HA 0.559 4.723 4.170 -0.009 0.000 0.298 159 I C -1.284 174.709 176.117 -0.207 0.000 1.128 159 I CA -1.036 60.148 61.300 -0.193 0.000 1.031 159 I CB 1.665 39.616 38.000 -0.082 0.000 1.235 159 I HN 0.606 nan 8.210 nan 0.000 0.423 160 Y N 3.261 123.557 120.300 -0.006 0.000 2.425 160 Y HA 0.117 4.661 4.550 -0.010 0.000 0.331 160 Y C 1.590 177.500 175.900 0.016 0.000 1.157 160 Y CA 0.135 58.242 58.100 0.013 0.000 1.372 160 Y CB 1.093 39.594 38.460 0.069 0.000 1.253 160 Y HN 0.668 nan 8.280 nan 0.000 0.536 161 K N 2.656 123.155 120.400 0.165 0.000 2.057 161 K HA -0.090 4.224 4.320 -0.009 0.000 0.206 161 K C 0.830 177.489 176.600 0.098 0.000 1.050 161 K CA 1.055 57.394 56.287 0.087 0.000 0.935 161 K CB -0.146 32.382 32.500 0.046 0.000 0.715 161 K HN 0.614 nan 8.250 nan 0.000 0.439 162 K N 1.272 121.759 120.400 0.145 0.000 2.416 162 K HA 0.016 4.331 4.320 -0.009 0.000 0.283 162 K C 0.789 177.398 176.600 0.016 0.000 1.037 162 K CA 0.546 56.877 56.287 0.074 0.000 0.995 162 K CB 0.248 32.809 32.500 0.103 0.000 0.938 162 K HN 0.418 nan 8.250 nan 0.000 0.475 163 S N 1.140 116.826 115.700 -0.024 0.000 2.440 163 S HA -0.241 4.224 4.470 -0.009 0.000 0.238 163 S C 1.620 176.166 174.600 -0.090 0.000 1.010 163 S CA 1.446 59.627 58.200 -0.032 0.000 0.972 163 S CB -0.166 63.017 63.200 -0.028 0.000 0.774 163 S HN 0.799 nan 8.310 nan 0.000 0.501 164 Q N 0.724 120.393 119.800 -0.218 0.000 2.297 164 Q HA -0.056 4.278 4.340 -0.009 0.000 0.204 164 Q C 0.881 176.643 176.000 -0.395 0.000 0.962 164 Q CA 1.190 56.783 55.803 -0.350 0.000 0.879 164 Q CB -0.692 27.740 28.738 -0.510 0.000 0.947 164 Q HN 0.802 nan 8.270 nan 0.000 0.462 165 H N 0.328 119.377 119.070 -0.035 0.000 2.893 165 H HA 0.244 4.795 4.556 -0.009 0.000 0.270 165 H C 2.040 177.413 175.328 0.075 0.000 1.095 165 H CA 0.530 56.533 56.048 -0.075 0.000 1.186 165 H CB 0.130 29.716 29.762 -0.292 0.000 1.562 165 H HN 0.340 nan 8.280 nan 0.000 0.536 166 M N 0.875 120.570 119.600 0.160 0.000 2.143 166 M HA -0.147 4.327 4.480 -0.009 0.000 0.258 166 M C 1.991 178.372 176.300 0.135 0.000 1.071 166 M CA 2.377 57.768 55.300 0.152 0.000 1.088 166 M CB -0.977 31.667 32.600 0.073 0.000 1.360 166 M HN 0.025 nan 8.290 nan 0.000 0.404 167 T N -2.024 112.593 114.554 0.104 0.000 3.023 167 T HA 0.024 4.368 4.350 -0.009 0.000 0.266 167 T C 0.753 175.523 174.700 0.116 0.000 1.093 167 T CA 0.511 62.662 62.100 0.085 0.000 1.129 167 T CB -0.348 68.555 68.868 0.057 0.000 0.899 167 T HN 0.649 nan 8.240 nan 0.000 0.491 168 E N 1.461 121.763 120.200 0.171 0.000 2.316 168 E HA 0.309 4.654 4.350 -0.009 0.000 0.275 168 E C -0.738 176.007 176.600 0.242 0.000 1.029 168 E CA -0.513 56.003 56.400 0.193 0.000 0.871 168 E CB 0.889 30.688 29.700 0.165 0.000 1.022 168 E HN 0.108 nan 8.360 nan 0.000 0.418 169 V N 5.060 125.053 119.914 0.131 0.000 2.585 169 V HA -0.015 4.099 4.120 -0.009 0.000 0.296 169 V C 0.166 176.278 176.094 0.031 0.000 1.035 169 V CA -0.294 62.020 62.300 0.022 0.000 1.084 169 V CB 1.167 32.952 31.823 -0.063 0.000 0.953 169 V HN 0.463 nan 8.190 nan 0.000 0.483 170 V N 7.439 127.274 119.914 -0.131 0.000 2.488 170 V HA 0.413 4.527 4.120 -0.009 0.000 0.277 170 V C 0.407 176.456 176.094 -0.075 0.000 1.046 170 V CA -0.060 62.113 62.300 -0.211 0.000 0.986 170 V CB 0.438 31.992 31.823 -0.448 0.000 0.989 170 V HN 0.895 nan 8.190 nan 0.000 0.475 171 R N 3.228 123.749 120.500 0.036 0.000 2.817 171 R HA 0.577 4.912 4.340 -0.009 0.000 0.268 171 R C -0.691 175.685 176.300 0.126 0.000 1.027 171 R CA -1.149 55.018 56.100 0.112 0.000 0.928 171 R CB 2.145 32.515 30.300 0.117 0.000 1.228 171 R HN 0.578 nan 8.270 nan 0.000 0.469 172 R N 0.421 121.006 120.500 0.142 0.000 2.594 172 R HA 0.152 4.487 4.340 -0.009 0.000 0.272 172 R C 0.449 176.833 176.300 0.140 0.000 1.074 172 R CA -0.324 55.859 56.100 0.138 0.000 1.105 172 R CB 0.204 30.582 30.300 0.129 0.000 1.008 172 R HN 0.682 nan 8.270 nan 0.000 0.472 173 C N 1.403 120.802 119.300 0.165 0.000 2.758 173 C HA 0.169 4.623 4.460 -0.009 0.000 0.371 173 C C -1.085 173.972 174.990 0.113 0.000 1.342 173 C CA -1.458 57.643 59.018 0.140 0.000 2.257 173 C CB 0.196 28.034 27.740 0.163 0.000 2.621 173 C HN 0.617 nan 8.230 nan 0.000 0.730 174 P HA -0.154 nan 4.420 nan 0.000 0.216 174 P C 1.477 178.818 177.300 0.068 0.000 1.150 174 P CA 2.180 65.321 63.100 0.067 0.000 0.837 174 P CB -0.272 31.461 31.700 0.055 0.000 0.786 175 H N -1.051 117.990 119.070 -0.049 0.000 2.299 175 H HA -0.110 4.441 4.556 -0.007 0.000 0.302 175 H C 1.835 177.091 175.328 -0.121 0.000 1.078 175 H CA 1.941 57.913 56.048 -0.126 0.000 1.323 175 H CB -0.912 28.702 29.762 -0.246 0.000 1.381 175 H HN 0.226 nan 8.280 nan 0.000 0.498 176 H N -0.522 118.439 119.070 -0.182 0.000 2.457 176 H HA -0.029 4.520 4.556 -0.012 0.000 0.294 176 H C 2.130 177.379 175.328 -0.132 0.000 1.064 176 H CA 0.954 56.863 56.048 -0.231 0.000 1.330 176 H CB 0.180 29.902 29.762 -0.066 0.000 1.395 176 H HN 0.562 nan 8.280 nan 0.000 0.541 177 E N 1.286 121.510 120.200 0.040 0.000 2.265 177 E HA -0.162 4.183 4.350 -0.009 0.000 0.196 177 E C 1.439 178.029 176.600 -0.016 0.000 0.996 177 E CA 0.748 57.164 56.400 0.027 0.000 0.832 177 E CB 0.189 29.916 29.700 0.045 0.000 0.756 177 E HN 0.481 nan 8.360 nan 0.000 0.491 178 R N -0.716 119.751 120.500 -0.055 0.000 2.334 178 R HA 0.199 4.533 4.340 -0.009 0.000 0.212 178 R C 0.499 176.747 176.300 -0.086 0.000 0.897 178 R CA -0.403 55.663 56.100 -0.057 0.000 1.056 178 R CB 0.328 30.609 30.300 -0.032 0.000 1.046 178 R HN 0.092 nan 8.270 nan 0.000 0.513 179 C N 0.988 120.202 119.300 -0.142 0.000 2.705 179 C HA 0.082 4.536 4.460 -0.009 0.000 0.382 179 C C 1.285 176.243 174.990 -0.054 0.000 1.322 179 C CA 0.073 59.020 59.018 -0.120 0.000 2.290 179 C CB 0.899 28.567 27.740 -0.120 0.000 2.650 179 C HN 0.340 nan 8.230 nan 0.000 0.695 180 S N 1.209 116.889 115.700 -0.034 0.000 3.266 180 S HA 0.104 4.568 4.470 -0.009 0.000 0.209 180 S C 0.341 174.927 174.600 -0.024 0.000 1.409 180 S CA -0.230 57.954 58.200 -0.027 0.000 1.179 180 S CB -0.484 62.705 63.200 -0.019 0.000 1.218 180 S HN 0.868 nan 8.310 nan 0.000 0.514 181 D N -0.139 120.245 120.400 -0.027 0.000 2.398 181 D HA 0.172 4.807 4.640 -0.009 0.000 0.210 181 D C 1.040 177.314 176.300 -0.043 0.000 1.094 181 D CA -0.388 53.597 54.000 -0.025 0.000 0.839 181 D CB -0.223 40.569 40.800 -0.014 0.000 0.963 181 D HN 0.345 nan 8.370 nan 0.000 0.506 182 G N 1.275 110.040 108.800 -0.058 0.000 2.391 182 G HA2 0.143 4.098 3.960 -0.009 0.000 0.234 182 G HA3 0.143 4.098 3.960 -0.009 0.000 0.234 182 G C 0.481 175.333 174.900 -0.080 0.000 1.284 182 G CA -0.058 44.991 45.100 -0.085 0.000 0.873 182 G HN 0.252 nan 8.290 nan 0.000 0.549 183 D N -0.519 119.821 120.400 -0.099 0.000 2.340 183 D HA 0.206 4.840 4.640 -0.009 0.000 0.217 183 D C 1.637 177.886 176.300 -0.085 0.000 1.081 183 D CA 0.450 54.402 54.000 -0.080 0.000 0.842 183 D CB -0.051 40.705 40.800 -0.072 0.000 0.934 183 D HN 1.002 nan 8.370 nan 0.000 0.511 184 G N 0.001 108.742 108.800 -0.099 0.000 2.179 184 G HA2 -0.309 3.646 3.960 -0.009 0.000 0.260 184 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.260 184 G C 0.745 175.583 174.900 -0.103 0.000 0.977 184 G CA 0.632 45.679 45.100 -0.089 0.000 0.641 184 G HN 0.436 nan 8.290 nan 0.000 0.533 185 L N -0.634 120.504 121.223 -0.142 0.000 2.641 185 L HA 0.604 4.939 4.340 -0.009 0.000 0.207 185 L C 1.746 178.389 176.870 -0.379 0.000 1.049 185 L CA 0.501 55.256 54.840 -0.142 0.000 0.866 185 L CB -0.155 41.882 42.059 -0.037 0.000 1.264 185 L HN 0.353 nan 8.230 nan 0.000 0.483 186 A N 1.287 123.745 122.820 -0.603 0.000 2.401 186 A HA 0.499 4.813 4.320 -0.009 0.000 0.259 186 A C -2.335 174.825 177.584 -0.708 0.000 1.103 186 A CA -0.939 50.395 52.037 -1.171 0.000 0.789 186 A CB -0.406 18.058 19.000 -0.894 0.000 1.035 186 A HN -0.058 nan 8.150 nan 0.000 0.491 187 P HA 0.161 nan 4.420 nan 0.000 0.272 187 P C -1.710 175.418 177.300 -0.286 0.000 1.230 187 P CA -1.161 61.667 63.100 -0.453 0.000 0.788 187 P CB 0.316 31.698 31.700 -0.531 0.000 0.949 188 P HA -0.178 nan 4.420 nan 0.000 0.218 188 P C 1.237 178.532 177.300 -0.008 0.000 1.149 188 P CA 1.746 64.802 63.100 -0.073 0.000 0.817 188 P CB -0.335 31.337 31.700 -0.048 0.000 0.785 189 Q N -0.420 119.398 119.800 0.030 0.000 2.432 189 Q HA -0.048 4.287 4.340 -0.009 0.000 0.205 189 Q C 1.124 177.204 176.000 0.133 0.000 0.945 189 Q CA 0.482 56.350 55.803 0.110 0.000 0.924 189 Q CB -1.307 27.540 28.738 0.182 0.000 1.016 189 Q HN 0.549 nan 8.270 nan 0.000 0.503 190 H N -0.148 118.823 119.070 -0.165 0.000 2.803 190 H HA 0.168 4.719 4.556 -0.008 0.000 0.330 190 H C 0.975 176.317 175.328 0.023 0.000 1.057 190 H CA -0.149 55.840 56.048 -0.099 0.000 1.458 190 H CB 1.552 31.235 29.762 -0.131 0.000 1.470 190 H HN 0.333 nan 8.280 nan 0.000 0.560 191 L N 4.956 126.270 121.223 0.152 0.000 2.095 191 L HA 0.091 4.426 4.340 -0.009 0.000 0.204 191 L C 0.514 177.428 176.870 0.074 0.000 1.080 191 L CA 1.434 56.342 54.840 0.113 0.000 0.759 191 L CB 0.222 42.344 42.059 0.106 0.000 0.914 191 L HN 0.474 nan 8.230 nan 0.000 0.439 192 I N 0.895 121.501 120.570 0.059 0.000 2.331 192 I HA 0.294 4.459 4.170 -0.009 0.000 0.292 192 I C -0.105 176.120 176.117 0.180 0.000 0.998 192 I CA -0.335 60.935 61.300 -0.049 0.000 1.267 192 I CB 0.975 38.877 38.000 -0.164 0.000 1.386 192 I HN 0.101 nan 8.210 nan 0.000 0.476 193 R N 4.392 124.984 120.500 0.153 0.000 2.807 193 R HA 0.723 5.058 4.340 -0.009 0.000 0.276 193 R C -1.341 175.104 176.300 0.242 0.000 0.979 193 R CA -0.961 55.321 56.100 0.303 0.000 0.928 193 R CB 2.803 33.205 30.300 0.170 0.000 1.191 193 R HN 0.299 nan 8.270 nan 0.000 0.471 194 V N 1.782 121.824 119.914 0.213 0.000 2.427 194 V HA 0.241 4.356 4.120 -0.009 0.000 0.286 194 V C -0.206 175.902 176.094 0.023 0.000 1.034 194 V CA -0.557 61.760 62.300 0.029 0.000 0.893 194 V CB 1.588 33.365 31.823 -0.077 0.000 0.982 194 V HN 0.673 nan 8.190 nan 0.000 0.452 195 E N 2.684 122.875 120.200 -0.014 0.000 2.191 195 E HA 0.625 4.970 4.350 -0.009 0.000 0.274 195 E C 0.718 177.303 176.600 -0.025 0.000 0.948 195 E CA 0.539 56.933 56.400 -0.009 0.000 0.802 195 E CB 1.502 31.197 29.700 -0.008 0.000 1.137 195 E HN 0.892 nan 8.360 nan 0.000 0.397 196 G N 3.410 112.184 108.800 -0.043 0.000 2.157 196 G HA2 -0.239 3.715 3.960 -0.009 0.000 0.239 196 G HA3 -0.239 3.715 3.960 -0.009 0.000 0.239 196 G C -0.217 174.649 174.900 -0.056 0.000 0.982 196 G CA 0.082 45.155 45.100 -0.045 0.000 0.650 196 G HN 0.556 nan 8.290 nan 0.000 0.527 197 N N -0.098 118.561 118.700 -0.068 0.000 2.346 197 N HA 0.518 5.253 4.740 -0.009 0.000 0.289 197 N C 1.333 176.752 175.510 -0.151 0.000 1.027 197 N CA -0.644 52.356 53.050 -0.083 0.000 0.864 197 N CB 1.604 40.055 38.487 -0.060 0.000 1.370 197 N HN 0.017 nan 8.380 nan 0.000 0.481 198 L N 2.483 123.532 121.223 -0.290 0.000 2.313 198 L HA 0.046 4.381 4.340 -0.009 0.000 0.214 198 L C 0.036 176.397 176.870 -0.848 0.000 1.119 198 L CA 0.863 55.323 54.840 -0.634 0.000 0.809 198 L CB -0.092 41.387 42.059 -0.967 0.000 0.933 198 L HN 0.558 nan 8.230 nan 0.000 0.449 199 Y N -0.618 119.679 120.300 -0.006 0.000 2.516 199 Y HA 0.306 4.851 4.550 -0.008 0.000 0.341 199 Y C -2.104 173.788 175.900 -0.013 0.000 0.912 199 Y CA -2.352 55.746 58.100 -0.003 0.000 1.167 199 Y CB -0.285 38.167 38.460 -0.013 0.000 1.195 199 Y HN -0.009 nan 8.280 nan 0.000 0.610 200 P HA 0.121 nan 4.420 nan 0.000 0.274 200 P C -0.559 176.722 177.300 -0.033 0.000 1.237 200 P CA -0.178 62.901 63.100 -0.035 0.000 0.793 200 P CB 1.510 33.149 31.700 -0.102 0.000 0.977 201 E N 1.124 121.249 120.200 -0.124 0.000 2.114 201 E HA 0.250 4.594 4.350 -0.009 0.000 0.266 201 E C -0.995 175.498 176.600 -0.178 0.000 0.896 201 E CA -0.429 55.935 56.400 -0.060 0.000 0.750 201 E CB 0.666 30.356 29.700 -0.017 0.000 1.121 201 E HN 0.404 nan 8.360 nan 0.000 0.413 202 Y N 3.111 123.413 120.300 0.003 0.000 2.404 202 Y HA 0.271 4.819 4.550 -0.003 0.000 0.344 202 Y C 0.005 175.950 175.900 0.074 0.000 0.970 202 Y CA -0.347 57.748 58.100 -0.008 0.000 1.180 202 Y CB 0.548 38.851 38.460 -0.263 0.000 1.138 202 Y HN 0.302 nan 8.280 nan 0.000 0.510 203 L N 2.929 124.321 121.223 0.282 0.000 2.322 203 L HA 0.623 4.957 4.340 -0.009 0.000 0.269 203 L C -0.494 176.578 176.870 0.338 0.000 1.012 203 L CA -0.990 53.998 54.840 0.247 0.000 0.815 203 L CB 2.223 44.364 42.059 0.137 0.000 1.295 203 L HN 0.480 nan 8.230 nan 0.000 0.438 204 E N 1.094 121.457 120.200 0.273 0.000 2.265 204 E HA 0.097 4.441 4.350 -0.009 0.000 0.262 204 E C -1.449 175.265 176.600 0.190 0.000 0.889 204 E CA -0.637 55.944 56.400 0.302 0.000 0.789 204 E CB 1.489 31.413 29.700 0.372 0.000 1.221 204 E HN 0.542 nan 8.360 nan 0.000 0.414 205 D N 3.506 123.979 120.400 0.122 0.000 2.434 205 D HA -0.019 4.616 4.640 -0.009 0.000 0.252 205 D C 1.235 177.530 176.300 -0.008 0.000 1.185 205 D CA 0.543 54.561 54.000 0.031 0.000 0.886 205 D CB 0.897 41.676 40.800 -0.034 0.000 1.148 205 D HN 0.696 nan 8.370 nan 0.000 0.483 206 R N 3.630 124.125 120.500 -0.009 0.000 2.200 206 R HA -0.185 4.149 4.340 -0.009 0.000 0.234 206 R C 1.926 178.065 176.300 -0.268 0.000 1.127 206 R CA 1.860 57.951 56.100 -0.015 0.000 0.989 206 R CB -0.733 29.577 30.300 0.017 0.000 0.869 206 R HN 0.699 nan 8.270 nan 0.000 0.459 207 Q N -1.292 118.277 119.800 -0.384 0.000 2.499 207 Q HA 0.013 4.348 4.340 -0.009 0.000 0.213 207 Q C 2.369 177.867 176.000 -0.837 0.000 0.929 207 Q CA 1.245 56.728 55.803 -0.532 0.000 0.904 207 Q CB 0.563 29.148 28.738 -0.255 0.000 1.052 207 Q HN 0.691 nan 8.270 nan 0.000 0.589 208 T N -2.456 111.777 114.554 -0.535 0.000 3.067 208 T HA 0.028 4.372 4.350 -0.009 0.000 0.257 208 T C 0.339 174.882 174.700 -0.262 0.000 1.105 208 T CA 0.066 61.948 62.100 -0.364 0.000 1.104 208 T CB -0.058 68.719 68.868 -0.151 0.000 0.925 208 T HN 0.238 nan 8.240 nan 0.000 0.498 209 F N 0.344 120.284 119.950 -0.017 0.000 2.914 209 F HA -0.174 4.348 4.527 -0.009 0.000 0.304 209 F C 0.573 176.302 175.800 -0.118 0.000 0.712 209 F CA -0.220 57.760 58.000 -0.034 0.000 1.211 209 F CB -2.481 36.498 39.000 -0.035 0.000 1.515 209 F HN 0.263 nan 8.300 nan 0.000 0.350 210 R N 0.695 121.197 120.500 0.003 0.000 2.543 210 R HA 0.260 4.595 4.340 -0.009 0.000 0.277 210 R C 0.335 176.601 176.300 -0.056 0.000 1.074 210 R CA -0.409 55.633 56.100 -0.096 0.000 1.076 210 R CB 0.418 30.680 30.300 -0.063 0.000 0.993 210 R HN 0.083 nan 8.270 nan 0.000 0.459 211 H N 0.406 119.408 119.070 -0.113 0.000 2.511 211 H HA 0.285 4.837 4.556 -0.007 0.000 0.346 211 H C 0.238 175.493 175.328 -0.122 0.000 1.128 211 H CA -0.472 55.426 56.048 -0.250 0.000 1.342 211 H CB 1.564 30.888 29.762 -0.731 0.000 1.470 211 H HN 0.690 nan 8.280 nan 0.000 0.546 212 S N 0.796 116.576 115.700 0.134 0.000 2.565 212 S HA 0.479 4.944 4.470 -0.009 0.000 0.269 212 S C -1.173 173.485 174.600 0.097 0.000 1.153 212 S CA -0.921 57.329 58.200 0.084 0.000 0.835 212 S CB 1.772 64.997 63.200 0.041 0.000 1.122 212 S HN 0.436 nan 8.310 nan 0.000 0.462 213 V N 1.691 121.599 119.914 -0.010 0.000 2.588 213 V HA 0.836 4.951 4.120 -0.009 0.000 0.304 213 V C -1.368 174.663 176.094 -0.106 0.000 1.042 213 V CA -0.449 61.731 62.300 -0.199 0.000 0.877 213 V CB 1.544 33.149 31.823 -0.363 0.000 0.996 213 V HN 0.996 nan 8.190 nan 0.000 0.425 214 V N 6.847 126.680 119.914 -0.135 0.000 2.604 214 V HA 0.736 4.851 4.120 -0.009 0.000 0.305 214 V C -0.304 175.752 176.094 -0.063 0.000 1.043 214 V CA -0.279 61.987 62.300 -0.057 0.000 0.888 214 V CB 1.979 33.783 31.823 -0.032 0.000 0.995 214 V HN 0.999 nan 8.190 nan 0.000 0.429 215 V N 2.815 122.712 119.914 -0.027 0.000 2.962 215 V HA 0.774 4.889 4.120 -0.009 0.000 0.313 215 V C -2.939 173.149 176.094 -0.010 0.000 1.099 215 V CA -2.923 59.361 62.300 -0.027 0.000 0.971 215 V CB 2.037 33.829 31.823 -0.051 0.000 1.028 215 V HN 0.660 nan 8.190 nan 0.000 0.430 216 P HA 0.201 nan 4.420 nan 0.000 0.271 216 P C -1.278 176.012 177.300 -0.016 0.000 1.218 216 P CA 0.155 63.252 63.100 -0.006 0.000 0.780 216 P CB 0.091 31.780 31.700 -0.017 0.000 0.901 217 Y N 2.344 122.605 120.300 -0.065 0.000 2.359 217 Y HA 0.211 4.755 4.550 -0.009 0.000 0.330 217 Y C 0.097 175.958 175.900 -0.065 0.000 1.143 217 Y CA 0.304 58.361 58.100 -0.071 0.000 1.318 217 Y CB 0.593 38.992 38.460 -0.101 0.000 1.234 217 Y HN 0.371 nan 8.280 nan 0.000 0.522 218 E N 8.131 127.626 120.200 -1.175 0.000 2.248 218 E HA 0.323 4.668 4.350 -0.009 0.000 0.267 218 E C -2.675 173.268 176.600 -1.094 0.000 0.877 218 E CA -2.454 53.453 56.400 -0.822 0.000 0.759 218 E CB 1.957 31.405 29.700 -0.419 0.000 1.182 218 E HN 0.459 nan 8.360 nan 0.000 0.418 219 P HA 0.179 nan 4.420 nan 0.000 0.274 219 P C -2.563 174.606 177.300 -0.218 0.000 1.237 219 P CA -1.405 61.570 63.100 -0.209 0.000 0.793 219 P CB -0.097 31.592 31.700 -0.019 0.000 0.977 220 P HA 0.051 nan 4.420 nan 0.000 0.270 220 P C 0.203 177.385 177.300 -0.197 0.000 1.227 220 P CA 0.308 63.270 63.100 -0.231 0.000 0.788 220 P CB 0.231 31.765 31.700 -0.277 0.000 0.926 221 E N 0.235 120.306 120.200 -0.215 0.000 2.392 221 E HA 0.255 4.599 4.350 -0.009 0.000 0.259 221 E C 0.097 176.606 176.600 -0.152 0.000 1.108 221 E CA -0.290 56.012 56.400 -0.163 0.000 0.916 221 E CB 0.299 29.905 29.700 -0.156 0.000 0.989 221 E HN 0.446 nan 8.360 nan 0.000 0.432 222 A N 0.571 123.324 122.820 -0.111 0.000 2.567 222 A HA 0.343 4.657 4.320 -0.009 0.000 0.240 222 A C 1.227 178.748 177.584 -0.105 0.000 1.053 222 A CA 0.906 52.887 52.037 -0.093 0.000 0.755 222 A CB -0.557 18.403 19.000 -0.067 0.000 0.978 222 A HN 0.789 nan 8.150 nan 0.000 0.507 223 G N 0.855 109.595 108.800 -0.101 0.000 2.157 223 G HA2 -0.114 3.840 3.960 -0.009 0.000 0.248 223 G HA3 -0.114 3.840 3.960 -0.009 0.000 0.248 223 G C 0.372 175.179 174.900 -0.155 0.000 0.979 223 G CA 0.666 45.706 45.100 -0.101 0.000 0.650 223 G HN 1.839 nan 8.290 nan 0.000 0.529 224 S N -0.897 114.668 115.700 -0.224 0.000 2.532 224 S HA 0.647 5.111 4.470 -0.009 0.000 0.301 224 S C 0.776 175.135 174.600 -0.401 0.000 1.083 224 S CA -0.060 57.910 58.200 -0.383 0.000 1.025 224 S CB 1.625 64.517 63.200 -0.513 0.000 1.056 224 S HN 0.265 nan 8.310 nan 0.000 0.494 225 E N 1.516 121.398 120.200 -0.530 0.000 2.474 225 E HA 0.170 4.514 4.350 -0.009 0.000 0.195 225 E C -0.925 175.176 176.600 -0.832 0.000 1.039 225 E CA 0.065 56.161 56.400 -0.506 0.000 0.881 225 E CB 0.386 29.880 29.700 -0.343 0.000 0.970 225 E HN 0.689 nan 8.360 nan 0.000 0.486 226 Y N -2.982 116.832 120.300 -0.811 0.000 2.597 226 Y HA 0.536 5.080 4.550 -0.010 0.000 0.340 226 Y C -0.644 174.979 175.900 -0.462 0.000 1.097 226 Y CA -1.439 56.132 58.100 -0.882 0.000 1.037 226 Y CB 0.911 38.490 38.460 -1.468 0.000 1.305 226 Y HN -0.379 nan 8.280 nan 0.000 0.463 227 T N 1.637 116.111 114.554 -0.134 0.000 2.859 227 T HA 0.567 4.912 4.350 -0.009 0.000 0.281 227 T C -0.728 173.943 174.700 -0.048 0.000 1.005 227 T CA -0.591 61.430 62.100 -0.132 0.000 1.025 227 T CB 1.377 70.141 68.868 -0.175 0.000 0.977 227 T HN 0.711 nan 8.240 nan 0.000 0.458 228 T N 3.414 117.907 114.554 -0.101 0.000 2.797 228 T HA 0.607 4.952 4.350 -0.009 0.000 0.279 228 T C -0.241 174.278 174.700 -0.302 0.000 0.991 228 T CA -0.467 61.527 62.100 -0.177 0.000 0.979 228 T CB 0.397 69.156 68.868 -0.182 0.000 0.943 228 T HN 0.397 nan 8.240 nan 0.000 0.444 229 I N 3.408 123.761 120.570 -0.362 0.000 2.436 229 I HA 0.304 4.469 4.170 -0.009 0.000 0.289 229 I C -0.170 175.602 176.117 -0.575 0.000 1.010 229 I CA -0.957 60.075 61.300 -0.447 0.000 1.098 229 I CB 1.486 39.218 38.000 -0.446 0.000 1.266 229 I HN 0.521 nan 8.210 nan 0.000 0.434 230 H N 6.281 125.158 119.070 -0.323 0.000 2.552 230 H HA 0.344 4.895 4.556 -0.009 0.000 0.311 230 H C -1.169 173.992 175.328 -0.278 0.000 1.071 230 H CA -0.119 55.810 56.048 -0.197 0.000 1.307 230 H CB 0.949 30.652 29.762 -0.098 0.000 1.416 230 H HN 0.374 nan 8.280 nan 0.000 0.464 231 Y N 1.353 121.719 120.300 0.110 0.000 2.528 231 Y HA 0.354 4.898 4.550 -0.010 0.000 0.335 231 Y C 0.467 176.366 175.900 -0.002 0.000 1.093 231 Y CA -0.694 57.410 58.100 0.007 0.000 1.134 231 Y CB 1.720 40.143 38.460 -0.061 0.000 1.253 231 Y HN 0.328 nan 8.280 nan 0.000 0.478 232 K N 1.660 122.104 120.400 0.074 0.000 2.443 232 K HA 0.423 4.737 4.320 -0.009 0.000 0.252 232 K C -2.001 174.525 176.600 -0.123 0.000 0.933 232 K CA -0.867 55.448 56.287 0.047 0.000 0.792 232 K CB 1.916 34.456 32.500 0.066 0.000 1.185 232 K HN 0.510 nan 8.250 nan 0.000 0.425 233 Y N 2.629 122.994 120.300 0.108 0.000 2.342 233 Y HA 0.203 4.747 4.550 -0.009 0.000 0.338 233 Y C 0.843 176.754 175.900 0.019 0.000 0.965 233 Y CA -0.856 57.283 58.100 0.064 0.000 1.159 233 Y CB 1.241 39.730 38.460 0.050 0.000 1.157 233 Y HN 0.390 nan 8.280 nan 0.000 0.486 234 M N 2.307 121.965 119.600 0.097 0.000 2.608 234 M HA 0.181 4.655 4.480 -0.009 0.000 0.224 234 M C -0.635 175.597 176.300 -0.114 0.000 1.204 234 M CA 0.187 55.481 55.300 -0.009 0.000 0.984 234 M CB -1.090 31.504 32.600 -0.011 0.000 1.691 234 M HN 0.538 nan 8.290 nan 0.000 0.469 235 C N 0.066 119.340 119.300 -0.044 0.000 3.170 235 C HA 0.456 4.910 4.460 -0.009 0.000 0.319 235 C C -0.003 174.995 174.990 0.013 0.000 1.260 235 C CA -1.319 57.659 59.018 -0.066 0.000 1.374 235 C CB 2.225 30.006 27.740 0.068 0.000 1.739 235 C HN 0.393 nan 8.230 nan 0.000 0.479 236 N N 0.847 119.571 118.700 0.040 0.000 2.483 236 N HA 0.200 4.935 4.740 -0.009 0.000 0.269 236 N C 0.891 176.435 175.510 0.056 0.000 1.209 236 N CA -0.015 53.066 53.050 0.053 0.000 0.969 236 N CB 1.342 39.877 38.487 0.079 0.000 1.173 236 N HN 0.669 nan 8.380 nan 0.000 0.475 237 S N 0.016 115.732 115.700 0.027 0.000 2.442 237 S HA -0.133 4.331 4.470 -0.009 0.000 0.236 237 S C 1.840 176.468 174.600 0.047 0.000 1.007 237 S CA 1.142 59.357 58.200 0.025 0.000 0.965 237 S CB -0.115 63.077 63.200 -0.013 0.000 0.773 237 S HN 0.746 nan 8.310 nan 0.000 0.504 238 S N 0.024 115.754 115.700 0.051 0.000 2.496 238 S HA 0.052 4.516 4.470 -0.009 0.000 0.224 238 S C 0.812 175.450 174.600 0.063 0.000 0.996 238 S CA -0.287 57.943 58.200 0.050 0.000 0.927 238 S CB -0.852 62.377 63.200 0.049 0.000 0.774 238 S HN 0.404 nan 8.310 nan 0.000 0.524 239 C N 3.400 122.757 119.300 0.095 0.000 2.298 239 C HA 0.054 4.508 4.460 -0.009 0.000 0.395 239 C C 0.902 175.941 174.990 0.082 0.000 1.526 239 C CA -0.073 59.018 59.018 0.120 0.000 1.458 239 C CB -1.721 26.132 27.740 0.188 0.000 2.506 239 C HN 0.726 nan 8.230 nan 0.000 0.604 240 M N 4.254 123.890 119.600 0.060 0.000 2.238 240 M HA 0.355 4.829 4.480 -0.009 0.000 0.350 240 M C 1.295 177.619 176.300 0.041 0.000 1.321 240 M CA 1.719 57.038 55.300 0.033 0.000 1.097 240 M CB 0.169 32.778 32.600 0.015 0.000 1.713 240 M HN 1.030 nan 8.290 nan 0.000 0.455 241 G N 2.902 111.718 108.800 0.027 0.000 2.184 241 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.264 241 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.264 241 G C 0.161 175.094 174.900 0.056 0.000 0.975 241 G CA 0.312 45.431 45.100 0.032 0.000 0.642 241 G HN 1.095 nan 8.290 nan 0.000 0.536 242 G N -1.026 107.818 108.800 0.074 0.000 3.267 242 G HA2 0.545 4.499 3.960 -0.009 0.000 0.200 242 G HA3 0.545 4.499 3.960 -0.009 0.000 0.200 242 G C 1.303 176.284 174.900 0.135 0.000 1.603 242 G CA 0.376 45.544 45.100 0.114 0.000 0.753 242 G HN 0.234 nan 8.290 nan 0.000 0.755 243 M N 0.227 119.928 119.600 0.168 0.000 2.374 243 M HA 0.049 4.524 4.480 -0.009 0.000 0.264 243 M C 1.024 177.368 176.300 0.073 0.000 1.067 243 M CA 0.778 56.225 55.300 0.244 0.000 1.103 243 M CB -0.246 32.479 32.600 0.207 0.000 1.402 243 M HN 0.470 nan 8.290 nan 0.000 0.444 244 N N 1.921 120.644 118.700 0.039 0.000 2.686 244 N HA -0.235 4.500 4.740 -0.009 0.000 0.261 244 N C -0.411 175.079 175.510 -0.034 0.000 1.001 244 N CA 1.068 54.112 53.050 -0.011 0.000 0.764 244 N CB -0.579 37.875 38.487 -0.054 0.000 0.898 244 N HN 0.511 nan 8.380 nan 0.000 0.544 245 R N -3.021 117.480 120.500 0.001 0.000 3.922 245 R HA -0.255 4.080 4.340 -0.009 0.000 0.447 245 R C -0.471 175.823 176.300 -0.010 0.000 1.035 245 R CA 1.476 57.575 56.100 -0.001 0.000 1.289 245 R CB -1.332 28.965 30.300 -0.005 0.000 1.906 245 R HN 0.502 nan 8.270 nan 0.000 0.540 246 R N 2.154 122.638 120.500 -0.026 0.000 2.234 246 R HA 0.228 4.563 4.340 -0.009 0.000 0.324 246 R C -2.005 174.363 176.300 0.114 0.000 1.054 246 R CA -1.581 54.506 56.100 -0.021 0.000 0.912 246 R CB 0.665 30.799 30.300 -0.277 0.000 1.030 246 R HN -0.017 nan 8.270 nan 0.000 0.455 247 P HA 0.065 nan 4.420 nan 0.000 0.272 247 P C -0.389 176.949 177.300 0.064 0.000 1.223 247 P CA 0.058 63.176 63.100 0.031 0.000 0.784 247 P CB 0.767 32.462 31.700 -0.009 0.000 0.923 248 I N -1.487 119.048 120.570 -0.057 0.000 3.170 248 I HA 0.663 4.827 4.170 -0.009 0.000 0.312 248 I C -1.183 174.833 176.117 -0.168 0.000 1.085 248 I CA -1.571 59.654 61.300 -0.125 0.000 0.999 248 I CB 1.725 39.587 38.000 -0.231 0.000 1.233 248 I HN 0.002 nan 8.210 nan 0.000 0.467 249 L N 1.247 122.355 121.223 -0.191 0.000 2.386 249 L HA 0.567 4.901 4.340 -0.009 0.000 0.271 249 L C -0.370 176.307 176.870 -0.322 0.000 0.993 249 L CA -0.025 54.670 54.840 -0.241 0.000 0.819 249 L CB 2.097 44.064 42.059 -0.154 0.000 1.294 249 L HN 0.692 nan 8.230 nan 0.000 0.414 250 T N 4.501 118.713 114.554 -0.570 0.000 2.767 250 T HA 0.585 4.930 4.350 -0.009 0.000 0.284 250 T C -0.219 174.184 174.700 -0.495 0.000 0.973 250 T CA -0.278 61.478 62.100 -0.573 0.000 0.996 250 T CB 0.622 68.989 68.868 -0.836 0.000 0.927 250 T HN 0.154 nan 8.240 nan 0.000 0.456 251 I N 4.899 125.324 120.570 -0.241 0.000 2.339 251 I HA 0.372 4.537 4.170 -0.009 0.000 0.290 251 I C -0.314 175.784 176.117 -0.033 0.000 0.994 251 I CA -0.883 60.354 61.300 -0.106 0.000 1.191 251 I CB 1.135 39.096 38.000 -0.066 0.000 1.343 251 I HN 0.447 nan 8.210 nan 0.000 0.458 252 I N 6.093 126.715 120.570 0.087 0.000 2.330 252 I HA 0.279 4.443 4.170 -0.009 0.000 0.289 252 I C 0.543 176.766 176.117 0.177 0.000 1.001 252 I CA -0.351 61.051 61.300 0.171 0.000 1.193 252 I CB 1.438 39.641 38.000 0.337 0.000 1.345 252 I HN 0.557 nan 8.210 nan 0.000 0.461 253 T N 4.533 119.110 114.554 0.038 0.000 2.841 253 T HA 0.630 4.974 4.350 -0.009 0.000 0.283 253 T C -0.662 173.879 174.700 -0.264 0.000 1.000 253 T CA -0.750 61.294 62.100 -0.094 0.000 0.977 253 T CB 2.046 70.875 68.868 -0.065 0.000 0.979 253 T HN 0.280 nan 8.240 nan 0.000 0.446 254 L N 2.655 123.537 121.223 -0.568 0.000 2.292 254 L HA 0.629 4.963 4.340 -0.009 0.000 0.284 254 L C -0.347 176.339 176.870 -0.307 0.000 1.065 254 L CA 0.188 54.661 54.840 -0.611 0.000 0.806 254 L CB 0.498 41.916 42.059 -1.069 0.000 1.175 254 L HN 0.864 nan 8.230 nan 0.000 0.431 255 E N 2.144 122.218 120.200 -0.209 0.000 2.367 255 E HA 0.349 4.693 4.350 -0.009 0.000 0.273 255 E C -1.341 175.191 176.600 -0.115 0.000 0.903 255 E CA -0.915 55.415 56.400 -0.116 0.000 0.764 255 E CB 1.559 31.218 29.700 -0.067 0.000 1.252 255 E HN 0.702 nan 8.360 nan 0.000 0.446 256 D N 0.084 120.437 120.400 -0.078 0.000 2.414 256 D HA -0.037 4.597 4.640 -0.009 0.000 0.259 256 D C 1.082 177.352 176.300 -0.049 0.000 1.269 256 D CA -0.266 53.688 54.000 -0.075 0.000 1.028 256 D CB 0.242 41.016 40.800 -0.043 0.000 1.093 256 D HN 0.358 nan 8.370 nan 0.000 0.545 257 S N -1.242 114.435 115.700 -0.039 0.000 2.442 257 S HA -0.147 4.318 4.470 -0.009 0.000 0.236 257 S C 1.528 176.117 174.600 -0.018 0.000 1.007 257 S CA 0.943 59.127 58.200 -0.026 0.000 0.965 257 S CB -0.585 62.602 63.200 -0.022 0.000 0.773 257 S HN 0.378 nan 8.310 nan 0.000 0.504 258 S N 0.225 115.916 115.700 -0.015 0.000 2.556 258 S HA 0.492 4.956 4.470 -0.009 0.000 0.216 258 S C 1.371 175.967 174.600 -0.007 0.000 0.970 258 S CA 0.277 58.471 58.200 -0.009 0.000 0.912 258 S CB 0.328 63.526 63.200 -0.005 0.000 0.790 258 S HN 1.057 nan 8.310 nan 0.000 0.504 259 G N 2.120 110.913 108.800 -0.011 0.000 2.163 259 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.213 259 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.213 259 G C -0.291 174.608 174.900 -0.003 0.000 0.991 259 G CA -0.642 44.453 45.100 -0.009 0.000 0.653 259 G HN 0.428 nan 8.290 nan 0.000 0.518 260 N N 0.321 119.021 118.700 0.000 0.000 2.514 260 N HA 0.398 5.132 4.740 -0.009 0.000 0.277 260 N C 0.047 175.572 175.510 0.025 0.000 1.126 260 N CA -0.312 52.748 53.050 0.016 0.000 0.978 260 N CB 1.710 40.209 38.487 0.020 0.000 1.106 260 N HN 0.187 nan 8.380 nan 0.000 0.461 261 L N 2.372 123.631 121.223 0.060 0.000 2.410 261 L HA 0.085 4.419 4.340 -0.009 0.000 0.273 261 L C 1.121 178.088 176.870 0.161 0.000 1.152 261 L CA 0.484 55.387 54.840 0.104 0.000 0.855 261 L CB 0.387 42.567 42.059 0.201 0.000 1.129 261 L HN 0.544 nan 8.230 nan 0.000 0.463 262 L N 3.400 124.685 121.223 0.104 0.000 2.642 262 L HA 0.465 4.800 4.340 -0.009 0.000 0.233 262 L C 0.790 177.817 176.870 0.263 0.000 1.077 262 L CA 0.274 55.222 54.840 0.180 0.000 0.879 262 L CB 0.275 42.348 42.059 0.023 0.000 1.151 262 L HN 0.760 nan 8.230 nan 0.000 0.495 263 G N 0.127 108.923 108.800 -0.006 0.000 2.523 263 G HA2 0.560 4.514 3.960 -0.009 0.000 0.291 263 G HA3 0.560 4.514 3.960 -0.009 0.000 0.291 263 G C -1.871 172.766 174.900 -0.439 0.000 1.450 263 G CA -0.534 44.442 45.100 -0.205 0.000 0.790 263 G HN -0.064 nan 8.290 nan 0.000 0.496 264 R N 0.412 120.688 120.500 -0.374 0.000 2.579 264 R HA 0.545 4.880 4.340 -0.009 0.000 0.260 264 R C -2.515 173.814 176.300 0.049 0.000 1.103 264 R CA -0.604 55.408 56.100 -0.146 0.000 0.942 264 R CB 2.364 32.447 30.300 -0.363 0.000 1.251 264 R HN 0.598 nan 8.270 nan 0.000 0.450 265 D N 0.788 121.298 120.400 0.183 0.000 2.583 265 D HA 0.570 5.204 4.640 -0.009 0.000 0.248 265 D C -1.613 174.798 176.300 0.184 0.000 1.209 265 D CA 0.036 54.123 54.000 0.144 0.000 0.848 265 D CB 2.537 43.382 40.800 0.074 0.000 1.431 265 D HN 0.621 nan 8.370 nan 0.000 0.436 266 S N -0.290 115.542 115.700 0.220 0.000 2.615 266 S HA 0.867 5.331 4.470 -0.009 0.000 0.269 266 S C -1.394 173.427 174.600 0.367 0.000 1.161 266 S CA -0.900 57.414 58.200 0.189 0.000 0.817 266 S CB 1.498 64.709 63.200 0.018 0.000 1.131 266 S HN 0.496 nan 8.310 nan 0.000 0.467 267 F N -1.436 118.576 119.950 0.104 0.000 2.665 267 F HA 0.748 5.269 4.527 -0.010 0.000 0.308 267 F C -0.674 175.128 175.800 0.004 0.000 1.112 267 F CA -0.995 57.059 58.000 0.090 0.000 0.972 267 F CB 0.918 40.040 39.000 0.204 0.000 1.295 267 F HN 0.834 nan 8.300 nan 0.000 0.440 268 E N 1.017 121.232 120.200 0.027 0.000 2.374 268 E HA 0.598 4.942 4.350 -0.009 0.000 0.260 268 E C -1.582 174.935 176.600 -0.139 0.000 1.101 268 E CA -0.785 55.542 56.400 -0.122 0.000 0.907 268 E CB 1.897 31.517 29.700 -0.134 0.000 1.014 268 E HN 0.747 nan 8.360 nan 0.000 0.427 269 V N 3.448 123.206 119.914 -0.260 0.000 2.888 269 V HA 0.531 4.645 4.120 -0.009 0.000 0.309 269 V C -1.596 174.260 176.094 -0.397 0.000 1.114 269 V CA -0.727 61.363 62.300 -0.350 0.000 0.940 269 V CB 1.967 33.505 31.823 -0.474 0.000 1.021 269 V HN 0.774 nan 8.190 nan 0.000 0.426 270 R N 4.916 125.136 120.500 -0.467 0.000 2.435 270 R HA 0.700 5.034 4.340 -0.009 0.000 0.308 270 R C -1.985 174.185 176.300 -0.216 0.000 0.975 270 R CA -0.440 55.458 56.100 -0.337 0.000 0.867 270 R CB 1.936 31.989 30.300 -0.411 0.000 1.171 270 R HN 0.643 nan 8.270 nan 0.000 0.470 271 V N 5.248 125.074 119.914 -0.146 0.000 2.383 271 V HA 0.404 4.519 4.120 -0.009 0.000 0.275 271 V C 0.418 176.515 176.094 0.005 0.000 1.036 271 V CA -0.437 61.825 62.300 -0.063 0.000 0.889 271 V CB 0.498 32.300 31.823 -0.035 0.000 0.985 271 V HN 0.993 nan 8.190 nan 0.000 0.459 272 C N 2.559 121.887 119.300 0.047 0.000 3.336 272 C HA 0.892 5.347 4.460 -0.009 0.000 0.339 272 C C 1.385 176.419 174.990 0.073 0.000 1.468 272 C CA -0.122 58.937 59.018 0.068 0.000 1.287 272 C CB 1.281 29.077 27.740 0.093 0.000 1.682 272 C HN 0.854 nan 8.230 nan 0.000 0.451 273 A N -0.827 122.034 122.820 0.068 0.000 1.898 273 A HA 0.210 4.525 4.320 -0.009 0.000 0.214 273 A C 0.949 178.568 177.584 0.059 0.000 1.183 273 A CA 1.485 53.559 52.037 0.062 0.000 0.622 273 A CB -0.622 18.411 19.000 0.054 0.000 0.824 273 A HN 1.031 nan 8.150 nan 0.000 0.444 274 C N -0.163 119.172 119.300 0.060 0.000 2.816 274 C HA 0.418 4.872 4.460 -0.009 0.000 0.255 274 C C -1.643 173.379 174.990 0.054 0.000 1.141 274 C CA -0.874 58.172 59.018 0.047 0.000 1.554 274 C CB 0.518 28.276 27.740 0.029 0.000 1.778 274 C HN 0.369 nan 8.230 nan 0.000 0.429 275 P HA -0.136 nan 4.420 nan 0.000 0.215 275 P C 1.726 179.000 177.300 -0.043 0.000 1.157 275 P CA 1.952 65.116 63.100 0.106 0.000 0.874 275 P CB 0.215 31.996 31.700 0.135 0.000 0.790 276 G N -0.339 108.434 108.800 -0.045 0.000 2.421 276 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.216 276 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.216 276 G C 1.739 176.556 174.900 -0.138 0.000 1.171 276 G CA 0.823 45.862 45.100 -0.102 0.000 0.775 276 G HN 0.201 nan 8.290 nan 0.000 0.543 277 R N 0.366 120.818 120.500 -0.079 0.000 2.080 277 R HA -0.107 4.227 4.340 -0.009 0.000 0.236 277 R C 2.089 178.329 176.300 -0.100 0.000 1.137 277 R CA 1.947 58.006 56.100 -0.069 0.000 0.943 277 R CB -0.343 29.942 30.300 -0.025 0.000 0.846 277 R HN 0.214 nan 8.270 nan 0.000 0.431 278 D N -0.315 120.037 120.400 -0.081 0.000 2.178 278 D HA -0.161 4.474 4.640 -0.009 0.000 0.202 278 D C 1.888 178.007 176.300 -0.302 0.000 0.974 278 D CA 0.885 54.855 54.000 -0.050 0.000 0.841 278 D CB -0.254 40.630 40.800 0.140 0.000 0.953 278 D HN 0.308 nan 8.370 nan 0.000 0.478 279 R N 0.858 120.887 120.500 -0.786 0.000 2.066 279 R HA -0.052 4.282 4.340 -0.009 0.000 0.232 279 R C 2.240 178.189 176.300 -0.585 0.000 1.131 279 R CA 0.803 56.031 56.100 -1.453 0.000 0.955 279 R CB 0.015 29.486 30.300 -1.380 0.000 0.851 279 R HN 0.022 nan 8.270 nan 0.000 0.432 280 R N 0.136 120.429 120.500 -0.345 0.000 2.073 280 R HA -0.114 4.221 4.340 -0.009 0.000 0.234 280 R C 1.738 177.968 176.300 -0.116 0.000 1.134 280 R CA 2.182 58.172 56.100 -0.183 0.000 0.952 280 R CB -0.569 29.657 30.300 -0.123 0.000 0.850 280 R HN 0.258 nan 8.270 nan 0.000 0.433 281 T N 1.223 115.718 114.554 -0.099 0.000 2.597 281 T HA -0.190 4.154 4.350 -0.009 0.000 0.267 281 T C 1.623 176.323 174.700 0.000 0.000 1.053 281 T CA 2.028 64.108 62.100 -0.034 0.000 1.165 281 T CB -0.283 68.579 68.868 -0.009 0.000 0.863 281 T HN 0.470 nan 8.240 nan 0.000 0.427 282 E N 0.590 120.797 120.200 0.013 0.000 2.153 282 E HA -0.141 4.204 4.350 -0.009 0.000 0.194 282 E C 2.405 179.061 176.600 0.093 0.000 0.988 282 E CA 0.965 57.415 56.400 0.084 0.000 0.811 282 E CB -0.084 29.730 29.700 0.189 0.000 0.746 282 E HN 0.617 nan 8.360 nan 0.000 0.466 283 E N 0.797 121.011 120.200 0.024 0.000 2.047 283 E HA -0.174 4.170 4.350 -0.009 0.000 0.191 283 E C 2.010 178.683 176.600 0.122 0.000 0.987 283 E CA 0.828 57.275 56.400 0.079 0.000 0.799 283 E CB -0.027 29.660 29.700 -0.021 0.000 0.752 283 E HN 0.308 nan 8.360 nan 0.000 0.449 284 E N 0.919 121.146 120.200 0.044 0.000 2.077 284 E HA -0.169 4.175 4.350 -0.009 0.000 0.193 284 E C 1.830 178.454 176.600 0.040 0.000 0.989 284 E CA 0.864 57.281 56.400 0.028 0.000 0.800 284 E CB -0.232 29.469 29.700 0.002 0.000 0.746 284 E HN 0.309 nan 8.360 nan 0.000 0.452 285 N N 0.067 118.805 118.700 0.063 0.000 2.223 285 N HA -0.144 4.591 4.740 -0.009 0.000 0.185 285 N C 1.709 177.279 175.510 0.099 0.000 1.016 285 N CA 0.484 53.574 53.050 0.066 0.000 0.863 285 N CB -0.138 38.394 38.487 0.075 0.000 0.983 285 N HN 0.062 nan 8.380 nan 0.000 0.429 286 F N 2.414 122.360 119.950 -0.007 0.000 2.234 286 F HA 0.035 4.557 4.527 -0.009 0.000 0.299 286 F C 1.123 176.916 175.800 -0.012 0.000 1.087 286 F CA 0.839 58.835 58.000 -0.007 0.000 1.340 286 F CB -0.076 38.919 39.000 -0.009 0.000 1.031 286 F HN -0.206 nan 8.300 nan 0.000 0.500 287 R N 1.268 121.672 120.500 -0.161 0.000 4.219 287 R HA -0.029 4.305 4.340 -0.009 0.000 0.203 287 R C -0.574 175.592 176.300 -0.224 0.000 2.173 287 R CA 0.329 56.283 56.100 -0.244 0.000 1.776 287 R CB -0.688 29.558 30.300 -0.091 0.000 1.150 287 R HN 0.057 nan 8.270 nan 0.000 0.637 288 K N 0.875 121.103 120.400 -0.287 0.000 2.827 288 K HA 0.334 4.648 4.320 -0.009 0.000 0.186 288 K C -0.461 176.021 176.600 -0.197 0.000 1.093 288 K CA -0.206 55.973 56.287 -0.180 0.000 0.993 288 K CB 1.730 34.170 32.500 -0.100 0.000 1.199 288 K HN 0.194 nan 8.250 nan 0.000 0.598 289 K N 0.000 120.275 120.400 -0.208 0.000 2.780 289 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 289 K CA 0.000 56.189 56.287 -0.164 0.000 0.838 289 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 289 K HN 0.000 nan 8.250 nan 0.000 0.543