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 2ady_1_A DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENLRKK 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.621 174.600 0.035 0.000 1.055 95 S CA 0.000 58.242 58.200 0.070 0.000 1.107 95 S CB 0.000 63.248 63.200 0.080 0.000 0.593 96 S N 1.636 117.343 115.700 0.012 0.000 2.626 96 S HA 0.162 4.632 4.470 0.000 0.000 0.303 96 S C 0.055 174.656 174.600 0.002 0.000 1.256 96 S CA -0.110 58.091 58.200 0.002 0.000 1.069 96 S CB -0.099 63.093 63.200 -0.013 0.000 0.807 96 S HN 0.463 nan 8.310 nan 0.000 0.500 97 V N 8.942 128.861 119.914 0.009 0.000 2.432 97 V HA 0.300 4.420 4.120 0.000 0.000 0.271 97 V C -1.407 174.689 176.094 0.004 0.000 1.046 97 V CA -1.500 60.806 62.300 0.011 0.000 0.945 97 V CB 0.585 32.421 31.823 0.022 0.000 0.992 97 V HN 0.752 nan 8.190 nan 0.000 0.471 98 P HA 0.192 nan 4.420 nan 0.000 0.274 98 P C -0.000 177.306 177.300 0.011 0.000 1.231 98 P CA -0.139 62.962 63.100 0.002 0.000 0.790 98 P CB 0.931 32.630 31.700 -0.002 0.000 0.951 99 S N 0.814 116.523 115.700 0.016 0.000 2.589 99 S HA 0.049 4.519 4.470 0.000 0.000 0.265 99 S C 0.777 175.400 174.600 0.039 0.000 1.342 99 S CA -0.149 58.065 58.200 0.024 0.000 1.005 99 S CB 0.367 63.579 63.200 0.019 0.000 0.909 99 S HN 0.647 nan 8.310 nan 0.000 0.555 100 Q N -0.402 119.425 119.800 0.045 0.000 2.127 100 Q HA 0.177 4.517 4.340 0.000 0.000 0.222 100 Q C -0.752 175.297 176.000 0.081 0.000 0.794 100 Q CA -0.609 55.229 55.803 0.059 0.000 1.010 100 Q CB -0.358 28.404 28.738 0.040 0.000 1.170 100 Q HN 0.771 nan 8.270 nan 0.000 0.479 101 K N 1.552 121.998 120.400 0.077 0.000 2.307 101 K HA 0.197 4.517 4.320 0.000 0.000 0.285 101 K C -0.342 176.339 176.600 0.134 0.000 1.073 101 K CA 0.013 56.349 56.287 0.083 0.000 0.996 101 K CB 0.441 32.971 32.500 0.050 0.000 0.994 101 K HN -0.185 nan 8.250 nan 0.000 0.452 102 T N 3.621 118.256 114.554 0.135 0.000 2.891 102 T HA -0.126 4.224 4.350 0.000 0.000 0.296 102 T C -1.021 173.819 174.700 0.233 0.000 1.025 102 T CA 0.677 62.876 62.100 0.165 0.000 1.149 102 T CB -0.223 68.717 68.868 0.121 0.000 1.007 102 T HN 0.582 nan 8.240 nan 0.000 0.528 103 Y N 3.496 123.858 120.300 0.103 0.000 2.475 103 Y HA 0.329 4.879 4.550 0.000 0.000 0.343 103 Y C 0.694 176.683 175.900 0.147 0.000 1.068 103 Y CA -1.264 56.898 58.100 0.102 0.000 1.307 103 Y CB 0.466 38.981 38.460 0.092 0.000 1.097 103 Y HN 0.706 nan 8.280 nan 0.000 0.530 104 Q N 4.195 124.041 119.800 0.076 0.000 2.124 104 Q HA 0.216 4.556 4.340 0.000 0.000 0.202 104 Q C 1.127 177.083 176.000 -0.072 0.000 0.977 104 Q CA 1.715 57.531 55.803 0.023 0.000 0.850 104 Q CB -0.094 28.670 28.738 0.045 0.000 0.901 104 Q HN 1.141 nan 8.270 nan 0.000 0.429 105 G N -1.038 107.632 108.800 -0.218 0.000 2.693 105 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 105 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 105 G C 0.340 175.176 174.900 -0.106 0.000 1.354 105 G CA -0.066 44.852 45.100 -0.304 0.000 0.873 105 G HN 0.269 nan 8.290 nan 0.000 0.562 106 S N -0.827 114.774 115.700 -0.165 0.000 2.400 106 S HA -0.086 4.384 4.470 0.000 0.000 0.232 106 S C 1.605 175.948 174.600 -0.427 0.000 1.025 106 S CA 2.427 60.419 58.200 -0.348 0.000 0.993 106 S CB -0.247 62.592 63.200 -0.601 0.000 0.808 106 S HN 0.499 nan 8.310 nan 0.000 0.478 107 Y N 0.683 120.958 120.300 -0.042 0.000 2.524 107 Y HA 0.376 4.926 4.550 0.000 0.000 0.266 107 Y C 1.489 177.413 175.900 0.041 0.000 1.180 107 Y CA -0.396 57.692 58.100 -0.020 0.000 1.244 107 Y CB -0.255 38.157 38.460 -0.079 0.000 1.125 107 Y HN 0.233 nan 8.280 nan 0.000 0.524 108 G N 1.525 110.403 108.800 0.129 0.000 2.371 108 G HA2 -0.358 3.602 3.960 0.000 0.000 0.299 108 G HA3 -0.358 3.602 3.960 0.000 0.000 0.299 108 G C -0.262 174.753 174.900 0.191 0.000 1.014 108 G CA -0.031 45.142 45.100 0.122 0.000 1.097 108 G HN 0.394 nan 8.290 nan 0.000 0.512 109 F N 3.049 123.026 119.950 0.044 0.000 2.413 109 F HA 0.645 5.172 4.527 -0.000 0.000 0.359 109 F C 0.766 176.600 175.800 0.057 0.000 1.122 109 F CA -1.408 56.624 58.000 0.053 0.000 1.160 109 F CB 0.513 39.513 39.000 0.000 0.000 1.146 109 F HN 0.496 nan 8.300 nan 0.000 0.514 110 R N 6.135 126.439 120.500 -0.326 0.000 2.912 110 R HA 0.628 4.968 4.340 0.000 0.000 0.262 110 R C -1.703 174.312 176.300 -0.476 0.000 1.057 110 R CA -1.022 54.796 56.100 -0.470 0.000 0.981 110 R CB 1.255 31.426 30.300 -0.215 0.000 1.201 110 R HN 0.697 nan 8.270 nan 0.000 0.484 111 L N 0.457 121.417 121.223 -0.437 0.000 2.357 111 L HA 0.568 4.908 4.340 0.000 0.000 0.273 111 L C 0.675 177.273 176.870 -0.454 0.000 1.080 111 L CA -0.605 53.980 54.840 -0.423 0.000 0.803 111 L CB 1.596 43.338 42.059 -0.528 0.000 1.174 111 L HN 0.907 nan 8.230 nan 0.000 0.443 112 G N 1.234 109.777 108.800 -0.429 0.000 2.537 112 G HA2 0.761 4.721 3.960 0.000 0.000 0.308 112 G HA3 0.761 4.721 3.960 0.000 0.000 0.308 112 G C -1.476 172.918 174.900 -0.845 0.000 1.237 112 G CA -0.373 44.472 45.100 -0.426 0.000 0.968 112 G HN 0.337 nan 8.290 nan 0.000 0.481 113 F N -0.816 118.898 119.950 -0.394 0.000 2.599 113 F HA 0.458 4.984 4.527 -0.000 0.000 0.311 113 F C 0.283 175.831 175.800 -0.420 0.000 1.076 113 F CA -0.959 56.784 58.000 -0.429 0.000 0.937 113 F CB 1.911 40.467 39.000 -0.740 0.000 1.282 113 F HN 0.228 nan 8.300 nan 0.000 0.460 114 L N 1.807 122.977 121.223 -0.089 0.000 2.529 114 L HA 0.006 4.346 4.340 0.000 0.000 0.287 114 L C -0.496 176.257 176.870 -0.194 0.000 1.241 114 L CA 0.465 55.208 54.840 -0.161 0.000 0.857 114 L CB 0.062 42.121 42.059 0.001 0.000 1.113 114 L HN 0.570 nan 8.230 nan 0.000 0.504 115 H N 0.436 119.588 119.070 0.135 0.000 2.690 115 H HA 0.203 4.759 4.556 -0.000 0.000 0.280 115 H C 0.361 175.740 175.328 0.085 0.000 1.138 115 H CA -0.202 55.918 56.048 0.119 0.000 1.241 115 H CB 0.760 30.579 29.762 0.094 0.000 1.394 115 H HN 0.531 nan 8.280 nan 0.000 0.489 116 S N 1.764 117.555 115.700 0.150 0.000 2.603 116 S HA 0.424 4.894 4.470 0.000 0.000 0.232 116 S C 1.100 175.740 174.600 0.067 0.000 1.016 116 S CA 0.023 58.282 58.200 0.098 0.000 0.976 116 S CB 0.182 63.431 63.200 0.082 0.000 0.921 116 S HN 0.994 nan 8.310 nan 0.000 0.516 117 G N 1.349 110.185 108.800 0.060 0.000 2.760 117 G HA2 -0.120 3.840 3.960 0.000 0.000 0.246 117 G HA3 -0.120 3.840 3.960 0.000 0.000 0.246 117 G C 0.066 174.958 174.900 -0.014 0.000 1.359 117 G CA 0.018 45.130 45.100 0.020 0.000 0.861 117 G HN 1.256 nan 8.290 nan 0.000 0.541 118 T N -2.366 112.165 114.554 -0.038 0.000 3.331 118 T HA 0.731 5.081 4.350 0.000 0.000 0.282 118 T C 0.905 175.573 174.700 -0.054 0.000 1.010 118 T CA 1.260 63.316 62.100 -0.073 0.000 0.928 118 T CB 0.387 69.186 68.868 -0.116 0.000 1.154 118 T HN 2.288 nan 8.240 nan 0.000 0.516 119 A N 1.857 124.661 122.820 -0.026 0.000 2.565 119 A HA 0.223 4.543 4.320 0.000 0.000 0.237 119 A C 1.747 179.321 177.584 -0.018 0.000 1.053 119 A CA 0.062 52.090 52.037 -0.017 0.000 0.755 119 A CB 0.133 19.132 19.000 -0.003 0.000 0.980 119 A HN 0.567 nan 8.150 nan 0.000 0.506 120 K N 1.203 121.594 120.400 -0.015 0.000 2.049 120 K HA -0.229 4.091 4.320 0.000 0.000 0.219 120 K C 1.212 177.814 176.600 0.002 0.000 1.056 120 K CA 2.259 58.539 56.287 -0.011 0.000 0.946 120 K CB -0.203 32.294 32.500 -0.004 0.000 0.723 120 K HN 0.921 nan 8.250 nan 0.000 0.453 121 S N 0.259 115.966 115.700 0.011 0.000 2.526 121 S HA 0.174 4.644 4.470 0.000 0.000 0.245 121 S C -0.148 174.468 174.600 0.028 0.000 1.103 121 S CA -0.848 57.365 58.200 0.023 0.000 1.095 121 S CB 0.610 63.824 63.200 0.023 0.000 0.826 121 S HN 0.133 nan 8.310 nan 0.000 0.468 122 V N 1.966 121.895 119.914 0.025 0.000 2.673 122 V HA 0.083 4.203 4.120 0.000 0.000 0.303 122 V C 1.573 177.697 176.094 0.051 0.000 1.046 122 V CA 0.838 63.158 62.300 0.033 0.000 1.126 122 V CB 0.749 32.589 31.823 0.028 0.000 0.934 122 V HN 0.703 nan 8.190 nan 0.000 0.487 123 T N 4.980 119.565 114.554 0.052 0.000 2.720 123 T HA -0.108 4.242 4.350 0.000 0.000 0.268 123 T C 0.451 175.202 174.700 0.086 0.000 1.037 123 T CA 1.869 64.006 62.100 0.062 0.000 1.144 123 T CB -0.125 68.771 68.868 0.047 0.000 0.864 123 T HN 0.833 nan 8.240 nan 0.000 0.444 124 C N 0.595 119.950 119.300 0.092 0.000 3.006 124 C HA 0.663 5.124 4.460 0.000 0.000 0.359 124 C C -0.796 174.269 174.990 0.125 0.000 1.103 124 C CA -0.534 58.558 59.018 0.124 0.000 1.286 124 C CB 1.224 29.041 27.740 0.129 0.000 1.694 124 C HN 0.354 nan 8.230 nan 0.000 0.511 125 T N 3.545 118.195 114.554 0.160 0.000 2.932 125 T HA 0.590 4.940 4.350 0.000 0.000 0.318 125 T C -2.147 172.686 174.700 0.221 0.000 1.265 125 T CA -0.202 61.987 62.100 0.150 0.000 1.036 125 T CB 1.397 70.307 68.868 0.070 0.000 1.209 125 T HN 0.877 nan 8.240 nan 0.000 0.484 126 Y N 2.891 123.203 120.300 0.020 0.000 2.364 126 Y HA 0.682 5.232 4.550 0.000 0.000 0.340 126 Y C -0.231 175.651 175.900 -0.030 0.000 0.975 126 Y CA -0.813 57.235 58.100 -0.086 0.000 1.089 126 Y CB 1.996 40.287 38.460 -0.283 0.000 1.192 126 Y HN 0.546 nan 8.280 nan 0.000 0.454 127 S N 8.313 123.603 115.700 -0.684 0.000 2.404 127 S HA 0.334 4.804 4.470 0.000 0.000 0.309 127 S C -1.983 172.041 174.600 -0.960 0.000 1.076 127 S CA -1.666 56.191 58.200 -0.572 0.000 1.095 127 S CB 0.775 63.880 63.200 -0.158 0.000 0.972 127 S HN 0.657 nan 8.310 nan 0.000 0.484 128 P HA -0.015 nan 4.420 nan 0.000 0.217 128 P C 1.306 178.512 177.300 -0.157 0.000 1.150 128 P CA 1.015 63.959 63.100 -0.259 0.000 0.832 128 P CB 0.070 31.785 31.700 0.025 0.000 0.787 129 A N -0.995 121.743 122.820 -0.137 0.000 1.972 129 A HA -0.130 4.190 4.320 0.000 0.000 0.219 129 A C 1.851 179.395 177.584 -0.066 0.000 1.169 129 A CA 1.532 53.524 52.037 -0.074 0.000 0.635 129 A CB -1.232 17.729 19.000 -0.064 0.000 0.810 129 A HN 0.105 nan 8.150 nan 0.000 0.446 130 L N -1.403 119.756 121.223 -0.107 0.000 2.664 130 L HA 0.207 4.547 4.340 0.000 0.000 0.233 130 L C 0.570 177.391 176.870 -0.082 0.000 1.113 130 L CA 0.408 55.211 54.840 -0.060 0.000 0.896 130 L CB -0.996 41.061 42.059 -0.002 0.000 1.163 130 L HN 0.575 nan 8.230 nan 0.000 0.497 131 N N 1.587 120.185 118.700 -0.170 0.000 2.705 131 N HA -0.283 4.457 4.740 0.000 0.000 0.255 131 N C -0.067 175.425 175.510 -0.029 0.000 1.008 131 N CA 0.739 53.746 53.050 -0.073 0.000 0.742 131 N CB -0.675 37.884 38.487 0.120 0.000 0.906 131 N HN 0.450 nan 8.380 nan 0.000 0.541 132 K N 0.834 121.079 120.400 -0.259 0.000 2.553 132 K HA 0.306 4.626 4.320 0.000 0.000 0.250 132 K C -0.626 175.893 176.600 -0.136 0.000 0.953 132 K CA -0.764 55.441 56.287 -0.137 0.000 0.800 132 K CB 0.875 33.250 32.500 -0.209 0.000 1.243 132 K HN 0.291 nan 8.250 nan 0.000 0.435 133 M N 4.614 124.212 119.600 -0.002 0.000 2.216 133 M HA 0.397 4.877 4.480 0.000 0.000 0.356 133 M C -1.633 174.575 176.300 -0.154 0.000 1.205 133 M CA -0.232 55.113 55.300 0.075 0.000 1.122 133 M CB 0.431 33.148 32.600 0.196 0.000 1.571 133 M HN 0.507 nan 8.290 nan 0.000 0.464 134 F N 5.222 125.162 119.950 -0.018 0.000 2.449 134 F HA 0.578 5.105 4.527 -0.000 0.000 0.342 134 F C -0.009 175.787 175.800 -0.005 0.000 1.127 134 F CA -0.686 57.296 58.000 -0.030 0.000 0.975 134 F CB 1.291 40.272 39.000 -0.031 0.000 1.146 134 F HN 0.824 nan 8.300 nan 0.000 0.444 135 C N 0.943 120.302 119.300 0.098 0.000 3.291 135 C HA 0.738 5.199 4.460 0.000 0.000 0.316 135 C C -0.877 174.165 174.990 0.088 0.000 1.391 135 C CA -1.055 58.024 59.018 0.102 0.000 1.394 135 C CB 1.451 29.249 27.740 0.097 0.000 1.744 135 C HN 0.811 nan 8.230 nan 0.000 0.461 136 Q N 0.496 120.356 119.800 0.101 0.000 2.222 136 Q HA 0.514 4.854 4.340 0.000 0.000 0.252 136 Q C -0.442 175.620 176.000 0.102 0.000 0.926 136 Q CA -0.572 55.285 55.803 0.090 0.000 0.899 136 Q CB 1.637 30.422 28.738 0.078 0.000 1.250 136 Q HN 0.741 nan 8.270 nan 0.000 0.441 137 L N 2.429 123.701 121.223 0.082 0.000 2.737 137 L HA -0.211 4.129 4.340 0.000 0.000 0.279 137 L C 0.467 177.376 176.870 0.064 0.000 1.200 137 L CA 1.096 55.974 54.840 0.064 0.000 0.952 137 L CB -0.074 41.996 42.059 0.018 0.000 1.240 137 L HN 1.033 nan 8.230 nan 0.000 0.486 138 A N 2.525 125.396 122.820 0.084 0.000 2.979 138 A HA -0.207 4.113 4.320 0.000 0.000 0.260 138 A C 0.663 178.296 177.584 0.081 0.000 1.282 138 A CA 1.369 53.447 52.037 0.069 0.000 0.971 138 A CB -1.677 17.338 19.000 0.025 0.000 1.124 138 A HN 0.641 nan 8.150 nan 0.000 0.826 139 K N 0.153 120.614 120.400 0.102 0.000 2.109 139 K HA 0.491 4.811 4.320 0.000 0.000 0.243 139 K C 0.225 176.890 176.600 0.109 0.000 1.006 139 K CA -0.077 56.261 56.287 0.086 0.000 0.917 139 K CB 0.357 32.903 32.500 0.077 0.000 1.081 139 K HN 0.305 nan 8.250 nan 0.000 0.468 140 T N 1.030 115.619 114.554 0.059 0.000 2.814 140 T HA 0.126 4.476 4.350 0.000 0.000 0.297 140 T C -0.179 174.552 174.700 0.052 0.000 0.956 140 T CA -0.102 62.009 62.100 0.018 0.000 1.123 140 T CB -0.160 68.638 68.868 -0.118 0.000 0.902 140 T HN 0.440 nan 8.240 nan 0.000 0.528 141 C N 6.986 126.368 119.300 0.137 0.000 2.653 141 C HA 0.367 4.827 4.460 0.000 0.000 0.291 141 C C -2.488 172.658 174.990 0.260 0.000 1.064 141 C CA -1.723 57.442 59.018 0.245 0.000 1.469 141 C CB 0.124 28.130 27.740 0.442 0.000 1.861 141 C HN 0.627 nan 8.230 nan 0.000 0.434 142 P HA 0.258 nan 4.420 nan 0.000 0.276 142 P C -0.554 176.837 177.300 0.151 0.000 1.243 142 P CA 0.224 63.426 63.100 0.170 0.000 0.768 142 P CB 0.769 32.522 31.700 0.088 0.000 0.856 143 V N 5.174 125.163 119.914 0.124 0.000 2.409 143 V HA 0.243 4.364 4.120 0.000 0.000 0.291 143 V C 0.161 176.193 176.094 -0.104 0.000 1.020 143 V CA -0.532 61.734 62.300 -0.056 0.000 0.848 143 V CB 1.485 33.415 31.823 0.177 0.000 0.990 143 V HN 0.455 nan 8.190 nan 0.000 0.430 144 Q N 3.745 123.415 119.800 -0.217 0.000 2.261 144 Q HA 0.525 4.865 4.340 0.000 0.000 0.252 144 Q C -1.195 174.784 176.000 -0.036 0.000 0.915 144 Q CA -0.714 55.027 55.803 -0.103 0.000 0.915 144 Q CB 1.689 30.454 28.738 0.045 0.000 1.204 144 Q HN 0.428 nan 8.270 nan 0.000 0.421 145 L N 2.947 124.153 121.223 -0.029 0.000 2.257 145 L HA 0.358 4.698 4.340 0.000 0.000 0.290 145 L C -1.256 175.622 176.870 0.014 0.000 1.044 145 L CA -0.025 54.907 54.840 0.153 0.000 0.810 145 L CB 0.253 42.474 42.059 0.270 0.000 1.193 145 L HN 0.560 nan 8.230 nan 0.000 0.425 146 W N 4.022 125.346 121.300 0.040 0.000 2.529 146 W HA 0.739 5.399 4.660 0.000 0.000 0.321 146 W C -0.477 176.116 176.519 0.124 0.000 1.047 146 W CA -0.593 56.779 57.345 0.044 0.000 1.216 146 W CB 1.720 31.158 29.460 -0.037 0.000 1.357 146 W HN 0.118 nan 8.180 nan 0.000 0.489 147 V N 3.306 123.413 119.914 0.322 0.000 3.007 147 V HA 0.232 4.353 4.120 0.000 0.000 0.311 147 V C -0.016 176.206 176.094 0.214 0.000 1.120 147 V CA -0.448 62.010 62.300 0.263 0.000 0.980 147 V CB 2.519 34.451 31.823 0.182 0.000 1.033 147 V HN 0.541 nan 8.190 nan 0.000 0.429 148 D N 1.155 121.673 120.400 0.196 0.000 2.144 148 D HA 0.054 4.694 4.640 0.000 0.000 0.207 148 D C 0.704 177.086 176.300 0.137 0.000 0.970 148 D CA 1.202 55.292 54.000 0.150 0.000 0.853 148 D CB 0.299 41.166 40.800 0.112 0.000 1.007 148 D HN 0.626 nan 8.370 nan 0.000 0.469 149 S N -0.322 115.483 115.700 0.175 0.000 2.502 149 S HA 0.434 4.904 4.470 0.000 0.000 0.304 149 S C -0.216 174.508 174.600 0.206 0.000 1.097 149 S CA -0.837 57.470 58.200 0.179 0.000 1.045 149 S CB 2.018 65.320 63.200 0.171 0.000 1.019 149 S HN -0.153 nan 8.310 nan 0.000 0.481 150 T N 5.855 120.470 114.554 0.101 0.000 2.908 150 T HA 0.282 4.632 4.350 0.000 0.000 0.301 150 T C -1.843 172.776 174.700 -0.136 0.000 1.019 150 T CA -0.149 61.954 62.100 0.005 0.000 1.152 150 T CB -0.075 68.818 68.868 0.042 0.000 0.966 150 T HN 0.602 nan 8.240 nan 0.000 0.540 151 P HA 0.455 nan 4.420 nan 0.000 0.281 151 P C -2.646 174.397 177.300 -0.428 0.000 1.281 151 P CA -1.840 60.682 63.100 -0.962 0.000 0.811 151 P CB -0.119 30.677 31.700 -1.507 0.000 1.154 152 P HA 0.277 nan 4.420 nan 0.000 0.282 152 P C -2.234 175.006 177.300 -0.100 0.000 1.286 152 P CA -1.017 62.009 63.100 -0.123 0.000 0.777 152 P CB -1.459 30.200 31.700 -0.069 0.000 1.184 153 P HA 0.184 nan 4.420 nan 0.000 0.278 153 P C 0.412 177.692 177.300 -0.034 0.000 1.258 153 P CA -0.090 62.994 63.100 -0.027 0.000 0.811 153 P CB 0.350 32.040 31.700 -0.017 0.000 1.063 154 G N -0.259 108.528 108.800 -0.021 0.000 2.168 154 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 154 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 154 G C 0.284 175.161 174.900 -0.039 0.000 0.997 154 G CA 0.374 45.459 45.100 -0.025 0.000 0.708 154 G HN 0.695 nan 8.290 nan 0.000 0.520 155 T N 0.451 114.975 114.554 -0.051 0.000 2.901 155 T HA 0.514 4.864 4.350 0.000 0.000 0.301 155 T C 0.803 175.482 174.700 -0.035 0.000 1.012 155 T CA 0.261 62.301 62.100 -0.100 0.000 1.135 155 T CB 0.758 69.476 68.868 -0.250 0.000 0.936 155 T HN 0.476 nan 8.240 nan 0.000 0.539 156 R N 1.370 121.832 120.500 -0.065 0.000 2.832 156 R HA 0.718 5.058 4.340 0.000 0.000 0.271 156 R C -1.277 174.994 176.300 -0.049 0.000 0.996 156 R CA -0.795 55.284 56.100 -0.035 0.000 0.977 156 R CB 1.787 32.066 30.300 -0.035 0.000 1.168 156 R HN 0.365 nan 8.270 nan 0.000 0.482 157 V N 2.096 122.003 119.914 -0.011 0.000 2.407 157 V HA 0.467 4.587 4.120 0.000 0.000 0.291 157 V C -0.377 175.746 176.094 0.049 0.000 1.018 157 V CA -0.766 61.541 62.300 0.011 0.000 0.842 157 V CB 1.340 33.202 31.823 0.065 0.000 0.996 157 V HN 0.615 nan 8.190 nan 0.000 0.426 158 R N 3.320 123.850 120.500 0.050 0.000 2.589 158 R HA 0.859 5.199 4.340 0.000 0.000 0.293 158 R C -0.623 175.724 176.300 0.078 0.000 0.963 158 R CA -0.342 55.791 56.100 0.055 0.000 0.905 158 R CB 1.836 32.151 30.300 0.025 0.000 1.144 158 R HN 0.814 nan 8.270 nan 0.000 0.459 159 A N 4.924 127.769 122.820 0.041 0.000 2.371 159 A HA 0.627 4.947 4.320 0.000 0.000 0.311 159 A C -1.129 176.415 177.584 -0.067 0.000 1.068 159 A CA -0.779 51.228 52.037 -0.050 0.000 0.744 159 A CB 1.599 20.443 19.000 -0.259 0.000 1.239 159 A HN 0.798 nan 8.150 nan 0.000 0.435 160 M N 2.388 121.937 119.600 -0.084 0.000 2.421 160 M HA 0.689 5.170 4.480 0.000 0.000 0.287 160 M C -1.079 175.147 176.300 -0.123 0.000 1.183 160 M CA -0.526 54.722 55.300 -0.085 0.000 0.916 160 M CB 2.043 34.611 32.600 -0.053 0.000 1.701 160 M HN 0.971 nan 8.290 nan 0.000 0.470 161 A N 4.461 127.197 122.820 -0.140 0.000 2.303 161 A HA 0.859 5.179 4.320 0.000 0.000 0.317 161 A C -0.826 176.624 177.584 -0.225 0.000 1.149 161 A CA -0.742 51.185 52.037 -0.184 0.000 0.822 161 A CB 0.541 19.435 19.000 -0.177 0.000 1.131 161 A HN 0.913 nan 8.150 nan 0.000 0.493 162 I N -2.095 118.331 120.570 -0.239 0.000 2.934 162 I HA 0.650 4.820 4.170 0.000 0.000 0.306 162 I C -1.282 174.658 176.117 -0.295 0.000 1.110 162 I CA -1.157 60.001 61.300 -0.236 0.000 1.019 162 I CB 1.503 39.446 38.000 -0.094 0.000 1.227 162 I HN 0.543 nan 8.210 nan 0.000 0.434 163 Y N 2.273 122.568 120.300 -0.009 0.000 2.411 163 Y HA 0.159 4.709 4.550 0.000 0.000 0.333 163 Y C 1.427 177.333 175.900 0.011 0.000 1.186 163 Y CA 0.063 58.165 58.100 0.003 0.000 1.381 163 Y CB 0.934 39.420 38.460 0.045 0.000 1.273 163 Y HN 0.684 nan 8.280 nan 0.000 0.546 164 K N 1.519 122.022 120.400 0.172 0.000 2.076 164 K HA -0.067 4.253 4.320 0.000 0.000 0.204 164 K C -0.133 176.535 176.600 0.113 0.000 1.051 164 K CA 0.787 57.133 56.287 0.097 0.000 0.949 164 K CB 0.064 32.593 32.500 0.048 0.000 0.726 164 K HN 0.741 nan 8.250 nan 0.000 0.443 165 Q N 0.971 120.862 119.800 0.151 0.000 2.361 165 Q HA -0.001 4.339 4.340 0.000 0.000 0.276 165 Q C 0.839 176.887 176.000 0.080 0.000 1.022 165 Q CA 0.208 56.078 55.803 0.110 0.000 0.898 165 Q CB 1.287 30.113 28.738 0.146 0.000 1.246 165 Q HN 0.348 nan 8.270 nan 0.000 0.410 166 S N 1.251 116.964 115.700 0.022 0.000 2.461 166 S HA -0.198 4.272 4.470 0.000 0.000 0.228 166 S C 1.509 176.085 174.600 -0.041 0.000 1.005 166 S CA 0.836 59.040 58.200 0.008 0.000 0.942 166 S CB -0.165 63.036 63.200 0.001 0.000 0.776 166 S HN 0.726 nan 8.310 nan 0.000 0.514 167 Q N 1.003 120.725 119.800 -0.130 0.000 2.226 167 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 167 Q C 1.066 176.872 176.000 -0.323 0.000 0.975 167 Q CA 1.793 57.432 55.803 -0.273 0.000 0.866 167 Q CB -0.749 27.718 28.738 -0.452 0.000 0.915 167 Q HN 0.797 nan 8.270 nan 0.000 0.440 168 H N -1.171 117.885 119.070 -0.023 0.000 2.755 168 H HA 0.300 4.856 4.556 0.000 0.000 0.273 168 H C 1.378 176.761 175.328 0.092 0.000 1.055 168 H CA -0.229 55.785 56.048 -0.057 0.000 1.191 168 H CB 0.435 30.052 29.762 -0.241 0.000 1.536 168 H HN 0.119 nan 8.280 nan 0.000 0.529 169 M N 0.824 120.534 119.600 0.182 0.000 2.202 169 M HA -0.161 4.319 4.480 0.000 0.000 0.262 169 M C 1.856 178.246 176.300 0.150 0.000 1.063 169 M CA 1.871 57.274 55.300 0.172 0.000 1.097 169 M CB 0.111 32.765 32.600 0.090 0.000 1.382 169 M HN 0.392 nan 8.290 nan 0.000 0.413 170 T N -3.021 111.606 114.554 0.121 0.000 3.054 170 T HA 0.034 4.384 4.350 0.000 0.000 0.259 170 T C 0.719 175.492 174.700 0.123 0.000 1.092 170 T CA -0.095 62.062 62.100 0.095 0.000 1.121 170 T CB -0.293 68.615 68.868 0.066 0.000 0.912 170 T HN 0.428 nan 8.240 nan 0.000 0.489 171 E N 1.618 121.921 120.200 0.172 0.000 2.415 171 E HA 0.192 4.542 4.350 0.000 0.000 0.263 171 E C -0.668 176.065 176.600 0.221 0.000 0.995 171 E CA -0.356 56.161 56.400 0.195 0.000 0.915 171 E CB 0.659 30.471 29.700 0.188 0.000 0.951 171 E HN 0.105 nan 8.360 nan 0.000 0.449 172 V N 5.332 125.314 119.914 0.114 0.000 2.529 172 V HA -0.045 4.076 4.120 0.000 0.000 0.292 172 V C 0.174 176.255 176.094 -0.022 0.000 1.028 172 V CA -0.164 62.131 62.300 -0.008 0.000 1.074 172 V CB 1.147 32.926 31.823 -0.072 0.000 0.958 172 V HN 0.454 nan 8.190 nan 0.000 0.481 173 V N 8.125 127.918 119.914 -0.201 0.000 2.479 173 V HA 0.318 4.438 4.120 0.000 0.000 0.281 173 V C 0.564 176.565 176.094 -0.155 0.000 1.031 173 V CA -0.022 62.110 62.300 -0.279 0.000 1.038 173 V CB 0.174 31.702 31.823 -0.492 0.000 0.981 173 V HN 1.010 nan 8.190 nan 0.000 0.478 174 R N 4.313 124.810 120.500 -0.004 0.000 2.836 174 R HA 0.635 4.975 4.340 0.000 0.000 0.269 174 R C -0.639 175.735 176.300 0.124 0.000 1.010 174 R CA -1.141 55.000 56.100 0.069 0.000 0.930 174 R CB 1.816 32.161 30.300 0.075 0.000 1.218 174 R HN 0.451 nan 8.270 nan 0.000 0.473 175 R N 0.304 120.899 120.500 0.157 0.000 2.784 175 R HA 0.097 4.437 4.340 0.000 0.000 0.266 175 R C 0.563 176.952 176.300 0.149 0.000 1.044 175 R CA 0.123 56.316 56.100 0.154 0.000 1.151 175 R CB 0.258 30.647 30.300 0.149 0.000 1.037 175 R HN 0.825 nan 8.270 nan 0.000 0.478 176 C N 0.714 120.117 119.300 0.171 0.000 2.553 176 C HA 0.321 4.781 4.460 0.000 0.000 0.345 176 C C -1.318 173.740 174.990 0.112 0.000 1.369 176 C CA -1.575 57.525 59.018 0.136 0.000 2.447 176 C CB 0.539 28.365 27.740 0.144 0.000 2.358 176 C HN 0.587 nan 8.230 nan 0.000 0.676 177 P HA -0.055 nan 4.420 nan 0.000 0.220 177 P C 1.379 178.710 177.300 0.051 0.000 1.152 177 P CA 1.668 64.805 63.100 0.061 0.000 0.812 177 P CB -0.293 31.436 31.700 0.048 0.000 0.792 178 H N -0.391 118.650 119.070 -0.048 0.000 2.267 178 H HA -0.174 4.382 4.556 -0.000 0.000 0.297 178 H C 1.889 177.163 175.328 -0.089 0.000 1.080 178 H CA 2.095 58.074 56.048 -0.115 0.000 1.278 178 H CB -0.925 28.695 29.762 -0.236 0.000 1.365 178 H HN 0.201 nan 8.280 nan 0.000 0.489 179 H N -0.639 118.386 119.070 -0.076 0.000 2.387 179 H HA -0.081 4.475 4.556 0.000 0.000 0.299 179 H C 2.235 177.507 175.328 -0.094 0.000 1.090 179 H CA 1.026 57.002 56.048 -0.119 0.000 1.332 179 H CB 0.074 29.858 29.762 0.037 0.000 1.386 179 H HN 0.587 nan 8.280 nan 0.000 0.516 180 E N 1.165 121.411 120.200 0.075 0.000 2.273 180 E HA -0.183 4.167 4.350 0.000 0.000 0.198 180 E C 1.190 177.780 176.600 -0.016 0.000 1.002 180 E CA 0.867 57.288 56.400 0.034 0.000 0.828 180 E CB 0.184 29.914 29.700 0.049 0.000 0.747 180 E HN 0.424 nan 8.360 nan 0.000 0.491 181 R N -1.028 119.434 120.500 -0.062 0.000 2.577 181 R HA 0.204 4.544 4.340 0.000 0.000 0.344 181 R C 0.649 176.882 176.300 -0.112 0.000 1.037 181 R CA -0.225 55.831 56.100 -0.074 0.000 1.102 181 R CB 0.356 30.620 30.300 -0.061 0.000 1.313 181 R HN 0.161 nan 8.270 nan 0.000 0.561 182 C N 1.853 121.072 119.300 -0.134 0.000 2.673 182 C HA 0.018 4.478 4.460 0.000 0.000 0.274 182 C C 0.964 175.923 174.990 -0.053 0.000 1.276 182 C CA 0.114 59.056 59.018 -0.127 0.000 1.701 182 C CB -1.189 26.475 27.740 -0.126 0.000 1.836 182 C HN 0.620 nan 8.230 nan 0.000 0.596 183 S N 1.496 117.168 115.700 -0.046 0.000 3.280 183 S HA -0.234 4.237 4.470 0.000 0.000 0.349 183 S C 0.129 174.713 174.600 -0.026 0.000 0.936 183 S CA 1.035 59.214 58.200 -0.035 0.000 1.301 183 S CB -1.188 61.994 63.200 -0.030 0.000 0.907 183 S HN 0.861 nan 8.310 nan 0.000 0.516 184 D N -0.894 119.491 120.400 -0.025 0.000 2.424 184 D HA 0.257 4.897 4.640 0.000 0.000 0.220 184 D C 0.370 176.650 176.300 -0.033 0.000 1.150 184 D CA 0.025 54.014 54.000 -0.018 0.000 0.831 184 D CB 0.199 40.997 40.800 -0.004 0.000 0.981 184 D HN 0.471 nan 8.370 nan 0.000 0.500 185 S N 0.659 116.329 115.700 -0.051 0.000 2.563 185 S HA 0.005 4.475 4.470 0.000 0.000 0.284 185 S C 0.827 175.392 174.600 -0.058 0.000 1.331 185 S CA -0.007 58.147 58.200 -0.076 0.000 1.047 185 S CB 0.620 63.762 63.200 -0.097 0.000 0.859 185 S HN 0.324 nan 8.310 nan 0.000 0.514 186 D N 1.587 121.949 120.400 -0.063 0.000 2.340 186 D HA 0.208 4.848 4.640 0.000 0.000 0.220 186 D C 1.301 177.576 176.300 -0.042 0.000 1.039 186 D CA 0.730 54.707 54.000 -0.038 0.000 0.866 186 D CB -0.536 40.253 40.800 -0.019 0.000 0.913 186 D HN 0.837 nan 8.370 nan 0.000 0.523 187 G N 0.218 108.979 108.800 -0.066 0.000 2.234 187 G HA2 -0.304 3.656 3.960 0.000 0.000 0.235 187 G HA3 -0.304 3.656 3.960 0.000 0.000 0.235 187 G C 0.916 175.772 174.900 -0.073 0.000 0.997 187 G CA 0.379 45.443 45.100 -0.061 0.000 0.623 187 G HN 0.403 nan 8.290 nan 0.000 0.514 188 L N 0.343 121.517 121.223 -0.081 0.000 2.388 188 L HA 0.604 4.944 4.340 0.000 0.000 0.209 188 L C 1.826 178.537 176.870 -0.266 0.000 1.061 188 L CA 0.713 55.510 54.840 -0.071 0.000 0.834 188 L CB -0.133 41.949 42.059 0.039 0.000 1.029 188 L HN 0.413 nan 8.230 nan 0.000 0.473 189 A N 0.853 123.416 122.820 -0.430 0.000 2.354 189 A HA 0.509 4.829 4.320 0.000 0.000 0.269 189 A C -2.363 174.833 177.584 -0.646 0.000 1.109 189 A CA -1.186 50.274 52.037 -0.961 0.000 0.800 189 A CB -0.223 18.351 19.000 -0.710 0.000 1.045 189 A HN -0.080 nan 8.150 nan 0.000 0.489 190 P HA 0.204 nan 4.420 nan 0.000 0.271 190 P C -2.067 175.040 177.300 -0.322 0.000 1.218 190 P CA -1.184 61.622 63.100 -0.490 0.000 0.780 190 P CB 0.267 31.570 31.700 -0.660 0.000 0.901 191 P HA -0.089 nan 4.420 nan 0.000 0.230 191 P C 0.710 177.995 177.300 -0.026 0.000 1.158 191 P CA 1.239 64.281 63.100 -0.096 0.000 0.769 191 P CB 0.101 31.761 31.700 -0.066 0.000 0.807 192 Q N -1.929 117.866 119.800 -0.008 0.000 2.398 192 Q HA 0.027 4.367 4.340 0.000 0.000 0.204 192 Q C 0.621 176.715 176.000 0.157 0.000 0.932 192 Q CA 0.375 56.236 55.803 0.095 0.000 0.916 192 Q CB -0.629 28.193 28.738 0.139 0.000 1.024 192 Q HN 0.499 nan 8.270 nan 0.000 0.504 193 H N 1.053 120.034 119.070 -0.148 0.000 2.899 193 H HA 0.013 4.569 4.556 0.000 0.000 0.303 193 H C 0.833 176.176 175.328 0.025 0.000 1.042 193 H CA -0.284 55.722 56.048 -0.070 0.000 1.479 193 H CB 1.131 30.817 29.762 -0.128 0.000 1.493 193 H HN 0.157 nan 8.280 nan 0.000 0.534 194 L N 4.948 126.256 121.223 0.141 0.000 2.056 194 L HA -0.001 4.339 4.340 0.000 0.000 0.207 194 L C 0.596 177.458 176.870 -0.013 0.000 1.078 194 L CA 1.546 56.431 54.840 0.075 0.000 0.749 194 L CB 0.118 42.220 42.059 0.071 0.000 0.901 194 L HN 0.550 nan 8.230 nan 0.000 0.433 195 I N 1.121 121.672 120.570 -0.031 0.000 2.353 195 I HA 0.232 4.402 4.170 0.000 0.000 0.293 195 I C 0.012 176.205 176.117 0.127 0.000 0.992 195 I CA -0.342 60.862 61.300 -0.159 0.000 1.268 195 I CB 1.298 39.140 38.000 -0.263 0.000 1.387 195 I HN 0.122 nan 8.210 nan 0.000 0.478 196 R N 4.316 124.890 120.500 0.123 0.000 2.778 196 R HA 0.742 5.083 4.340 0.000 0.000 0.277 196 R C -1.200 175.259 176.300 0.264 0.000 0.977 196 R CA -0.935 55.345 56.100 0.299 0.000 0.950 196 R CB 2.836 33.252 30.300 0.193 0.000 1.165 196 R HN 0.338 nan 8.270 nan 0.000 0.474 197 V N 2.065 122.099 119.914 0.199 0.000 2.513 197 V HA 0.232 4.352 4.120 0.000 0.000 0.299 197 V C -0.009 176.119 176.094 0.057 0.000 1.035 197 V CA -0.732 61.594 62.300 0.043 0.000 0.889 197 V CB 1.578 33.340 31.823 -0.102 0.000 0.988 197 V HN 0.808 nan 8.190 nan 0.000 0.440 198 E N 2.599 122.819 120.200 0.033 0.000 2.222 198 E HA 0.724 5.074 4.350 0.000 0.000 0.267 198 E C 0.801 177.401 176.600 -0.000 0.000 0.963 198 E CA -0.282 56.145 56.400 0.045 0.000 0.837 198 E CB 1.684 31.433 29.700 0.081 0.000 1.183 198 E HN 0.919 nan 8.360 nan 0.000 0.403 199 G N 1.423 110.223 108.800 -0.001 0.000 2.205 199 G HA2 -0.282 3.678 3.960 0.000 0.000 0.261 199 G HA3 -0.282 3.678 3.960 0.000 0.000 0.261 199 G C -0.122 174.730 174.900 -0.079 0.000 0.980 199 G CA 0.268 45.345 45.100 -0.039 0.000 0.632 199 G HN 0.596 nan 8.290 nan 0.000 0.533 200 N N 0.241 118.897 118.700 -0.074 0.000 2.443 200 N HA 0.488 5.228 4.740 0.000 0.000 0.269 200 N C 1.279 176.761 175.510 -0.047 0.000 0.985 200 N CA -0.553 52.446 53.050 -0.084 0.000 0.921 200 N CB 1.356 39.771 38.487 -0.120 0.000 1.195 200 N HN 0.089 nan 8.380 nan 0.000 0.492 201 L N 2.793 123.990 121.223 -0.043 0.000 2.291 201 L HA 0.034 4.374 4.340 0.000 0.000 0.214 201 L C 1.440 178.295 176.870 -0.025 0.000 1.120 201 L CA 0.855 55.680 54.840 -0.025 0.000 0.799 201 L CB 0.177 42.220 42.059 -0.027 0.000 0.925 201 L HN 0.396 nan 8.230 nan 0.000 0.446 202 R N -0.925 119.549 120.500 -0.044 0.000 2.313 202 R HA 0.053 4.393 4.340 0.000 0.000 0.199 202 R C 0.368 176.635 176.300 -0.054 0.000 0.958 202 R CA -0.169 55.904 56.100 -0.045 0.000 1.047 202 R CB -0.085 30.182 30.300 -0.055 0.000 0.955 202 R HN 0.015 nan 8.270 nan 0.000 0.481 203 V N 1.617 121.495 119.914 -0.059 0.000 2.720 203 V HA -0.069 4.051 4.120 0.000 0.000 0.307 203 V C 0.058 176.091 176.094 -0.103 0.000 1.071 203 V CA 0.563 62.797 62.300 -0.110 0.000 1.199 203 V CB 0.832 32.598 31.823 -0.094 0.000 0.900 203 V HN 0.334 nan 8.190 nan 0.000 0.494 204 E N 5.532 125.610 120.200 -0.204 0.000 2.272 204 E HA 0.408 4.758 4.350 0.000 0.000 0.269 204 E C -1.954 174.492 176.600 -0.257 0.000 0.877 204 E CA -0.721 55.609 56.400 -0.116 0.000 0.755 204 E CB 1.629 31.297 29.700 -0.053 0.000 1.192 204 E HN 0.693 nan 8.360 nan 0.000 0.422 205 Y N 2.684 122.983 120.300 -0.000 0.000 2.360 205 Y HA 0.493 5.042 4.550 -0.000 0.000 0.337 205 Y C -0.337 175.602 175.900 0.065 0.000 1.039 205 Y CA -0.892 57.222 58.100 0.024 0.000 1.109 205 Y CB 1.724 40.084 38.460 -0.166 0.000 1.201 205 Y HN 0.452 nan 8.280 nan 0.000 0.458 206 L N 3.493 124.909 121.223 0.323 0.000 2.386 206 L HA 0.600 4.940 4.340 0.000 0.000 0.271 206 L C -1.598 175.460 176.870 0.313 0.000 0.993 206 L CA -0.526 54.454 54.840 0.233 0.000 0.819 206 L CB 1.670 43.805 42.059 0.127 0.000 1.294 206 L HN 0.517 nan 8.230 nan 0.000 0.414 207 D N 2.827 123.379 120.400 0.254 0.000 2.344 207 D HA 0.244 4.884 4.640 0.000 0.000 0.239 207 D C -1.073 175.330 176.300 0.171 0.000 1.064 207 D CA -0.092 54.075 54.000 0.279 0.000 0.829 207 D CB 1.785 42.766 40.800 0.301 0.000 1.129 207 D HN 0.567 nan 8.370 nan 0.000 0.506 208 D N 0.294 120.763 120.400 0.116 0.000 2.389 208 D HA 0.040 4.680 4.640 0.000 0.000 0.247 208 D C 1.585 177.855 176.300 -0.050 0.000 1.128 208 D CA -0.215 53.790 54.000 0.008 0.000 0.884 208 D CB 0.908 41.676 40.800 -0.054 0.000 1.194 208 D HN 0.295 nan 8.370 nan 0.000 0.441 209 R N 2.625 123.088 120.500 -0.063 0.000 2.148 209 R HA -0.057 4.284 4.340 0.000 0.000 0.223 209 R C 0.858 176.959 176.300 -0.332 0.000 1.088 209 R CA 0.623 56.673 56.100 -0.084 0.000 0.985 209 R CB -0.219 30.075 30.300 -0.010 0.000 0.880 209 R HN 0.332 nan 8.270 nan 0.000 0.451 210 N N 0.823 119.301 118.700 -0.370 0.000 2.278 210 N HA -0.082 4.658 4.740 0.000 0.000 0.181 210 N C 1.802 176.858 175.510 -0.757 0.000 1.023 210 N CA 2.112 54.882 53.050 -0.467 0.000 0.862 210 N CB -0.134 38.214 38.487 -0.232 0.000 1.003 210 N HN 0.461 nan 8.380 nan 0.000 0.431 211 T N -2.935 111.287 114.554 -0.552 0.000 3.014 211 T HA 0.197 4.547 4.350 0.000 0.000 0.250 211 T C 0.601 175.156 174.700 -0.241 0.000 1.060 211 T CA -0.102 61.784 62.100 -0.357 0.000 1.040 211 T CB -0.209 68.574 68.868 -0.142 0.000 0.971 211 T HN 0.225 nan 8.240 nan 0.000 0.497 212 F N 0.180 120.142 119.950 0.020 0.000 2.746 212 F HA -0.173 4.354 4.527 -0.000 0.000 0.315 212 F C 0.555 176.350 175.800 -0.008 0.000 0.666 212 F CA -0.161 57.856 58.000 0.029 0.000 1.381 212 F CB -1.869 37.141 39.000 0.017 0.000 1.739 212 F HN 0.159 nan 8.300 nan 0.000 0.322 213 R N 0.508 121.046 120.500 0.065 0.000 2.349 213 R HA 0.417 4.757 4.340 0.000 0.000 0.299 213 R C 0.081 176.410 176.300 0.048 0.000 1.027 213 R CA -0.516 55.561 56.100 -0.038 0.000 0.958 213 R CB 0.587 30.855 30.300 -0.053 0.000 1.047 213 R HN 0.308 nan 8.270 nan 0.000 0.468 214 H N 0.387 119.377 119.070 -0.133 0.000 2.652 214 H HA 0.194 4.750 4.556 0.000 0.000 0.349 214 H C 0.281 175.491 175.328 -0.197 0.000 1.099 214 H CA -0.208 55.638 56.048 -0.337 0.000 1.417 214 H CB 1.081 30.375 29.762 -0.779 0.000 1.457 214 H HN 0.648 nan 8.280 nan 0.000 0.568 215 S N 1.670 117.401 115.700 0.051 0.000 2.625 215 S HA 0.534 5.004 4.470 0.000 0.000 0.271 215 S C -1.379 173.292 174.600 0.119 0.000 1.161 215 S CA -0.942 57.290 58.200 0.053 0.000 0.820 215 S CB 1.999 65.220 63.200 0.034 0.000 1.137 215 S HN 0.433 nan 8.310 nan 0.000 0.470 216 V N 1.260 121.188 119.914 0.024 0.000 2.733 216 V HA 0.835 4.955 4.120 0.000 0.000 0.306 216 V C -1.216 174.830 176.094 -0.080 0.000 1.084 216 V CA -0.158 62.067 62.300 -0.125 0.000 0.905 216 V CB 1.559 33.252 31.823 -0.216 0.000 1.010 216 V HN 1.663 nan 8.190 nan 0.000 0.424 217 V N 5.245 125.078 119.914 -0.136 0.000 2.789 217 V HA 0.974 5.094 4.120 0.000 0.000 0.311 217 V C -0.675 175.361 176.094 -0.097 0.000 1.073 217 V CA -0.505 61.755 62.300 -0.067 0.000 0.921 217 V CB 1.546 33.345 31.823 -0.041 0.000 1.009 217 V HN 1.386 nan 8.190 nan 0.000 0.426 218 V N 0.801 120.678 119.914 -0.062 0.000 2.876 218 V HA 0.797 4.917 4.120 0.000 0.000 0.312 218 V C -2.705 173.357 176.094 -0.054 0.000 1.085 218 V CA -2.554 59.699 62.300 -0.078 0.000 0.945 218 V CB 1.790 33.548 31.823 -0.108 0.000 1.017 218 V HN 0.800 nan 8.190 nan 0.000 0.428 219 P HA 0.026 nan 4.420 nan 0.000 0.264 219 P C -0.918 176.360 177.300 -0.036 0.000 1.183 219 P CA 0.395 63.473 63.100 -0.037 0.000 0.763 219 P CB 0.128 31.796 31.700 -0.053 0.000 0.807 220 Y N 2.504 122.731 120.300 -0.121 0.000 2.425 220 Y HA 0.132 4.682 4.550 0.001 0.000 0.331 220 Y C 0.218 176.040 175.900 -0.130 0.000 1.157 220 Y CA 0.276 58.294 58.100 -0.138 0.000 1.372 220 Y CB 0.597 38.953 38.460 -0.172 0.000 1.253 220 Y HN 0.363 nan 8.280 nan 0.000 0.536 221 E N 8.174 127.795 120.200 -0.964 0.000 2.187 221 E HA 0.336 4.686 4.350 0.000 0.000 0.268 221 E C -2.527 173.439 176.600 -1.057 0.000 0.896 221 E CA -2.487 53.432 56.400 -0.802 0.000 0.766 221 E CB 1.275 30.724 29.700 -0.419 0.000 1.142 221 E HN 0.477 nan 8.360 nan 0.000 0.408 222 P HA -0.016 nan 4.420 nan 0.000 0.266 222 P C -2.470 174.673 177.300 -0.263 0.000 1.193 222 P CA -0.923 62.035 63.100 -0.236 0.000 0.770 222 P CB -0.377 31.279 31.700 -0.073 0.000 0.836 223 P HA 0.069 nan 4.420 nan 0.000 0.266 223 P C 0.351 177.555 177.300 -0.160 0.000 1.193 223 P CA 0.376 63.356 63.100 -0.201 0.000 0.770 223 P CB 0.288 31.875 31.700 -0.189 0.000 0.836 224 E N 1.478 121.582 120.200 -0.160 0.000 2.470 224 E HA 0.034 4.384 4.350 0.000 0.000 0.258 224 E C -0.268 176.277 176.600 -0.092 0.000 1.295 224 E CA -0.270 56.056 56.400 -0.122 0.000 1.032 224 E CB 0.219 29.848 29.700 -0.117 0.000 0.980 224 E HN 0.312 nan 8.360 nan 0.000 0.500 225 V N 1.322 121.193 119.914 -0.072 0.000 2.655 225 V HA 0.084 4.204 4.120 0.000 0.000 0.273 225 V C 1.059 177.124 176.094 -0.048 0.000 0.957 225 V CA 0.783 63.051 62.300 -0.053 0.000 1.167 225 V CB -1.185 30.613 31.823 -0.042 0.000 0.923 225 V HN 0.952 nan 8.190 nan 0.000 0.462 226 G N 2.604 111.377 108.800 -0.045 0.000 2.189 226 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 226 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 226 G C 0.586 175.457 174.900 -0.048 0.000 0.975 226 G CA 0.624 45.702 45.100 -0.036 0.000 0.644 226 G HN 1.637 nan 8.290 nan 0.000 0.537 227 S N -0.634 115.020 115.700 -0.078 0.000 2.584 227 S HA 0.380 4.850 4.470 0.000 0.000 0.270 227 S C 0.992 175.497 174.600 -0.158 0.000 1.346 227 S CA 0.711 58.841 58.200 -0.116 0.000 1.018 227 S CB 0.823 63.934 63.200 -0.148 0.000 0.899 227 S HN 0.243 nan 8.310 nan 0.000 0.542 228 D N -0.184 120.067 120.400 -0.249 0.000 2.369 228 D HA 0.236 4.876 4.640 0.000 0.000 0.211 228 D C 0.023 175.888 176.300 -0.725 0.000 1.077 228 D CA 0.299 54.077 54.000 -0.370 0.000 0.842 228 D CB 0.220 40.866 40.800 -0.255 0.000 0.947 228 D HN 0.645 nan 8.370 nan 0.000 0.509 229 C N -2.993 115.892 119.300 -0.692 0.000 3.321 229 C HA 0.717 5.177 4.460 0.000 0.000 0.329 229 C C -0.466 174.261 174.990 -0.438 0.000 1.394 229 C CA -0.946 57.611 59.018 -0.768 0.000 1.291 229 C CB 1.322 28.182 27.740 -1.467 0.000 1.606 229 C HN -0.027 nan 8.230 nan 0.000 0.463 230 T N 2.011 116.355 114.554 -0.349 0.000 2.794 230 T HA 0.616 4.966 4.350 0.000 0.000 0.280 230 T C -0.019 174.541 174.700 -0.234 0.000 0.987 230 T CA 0.027 61.956 62.100 -0.286 0.000 0.993 230 T CB 1.299 69.978 68.868 -0.316 0.000 0.939 230 T HN 0.863 nan 8.240 nan 0.000 0.449 231 T N 3.664 118.085 114.554 -0.222 0.000 2.837 231 T HA 0.600 4.950 4.350 0.000 0.000 0.285 231 T C 0.014 174.570 174.700 -0.240 0.000 0.984 231 T CA -0.472 61.525 62.100 -0.173 0.000 1.049 231 T CB 0.449 69.259 68.868 -0.097 0.000 0.947 231 T HN 0.409 nan 8.240 nan 0.000 0.472 232 I N 2.367 122.819 120.570 -0.195 0.000 2.465 232 I HA 0.327 4.497 4.170 0.000 0.000 0.291 232 I C -0.122 175.843 176.117 -0.253 0.000 1.014 232 I CA -0.845 60.249 61.300 -0.343 0.000 1.093 232 I CB 1.667 39.412 38.000 -0.425 0.000 1.267 232 I HN 0.633 nan 8.210 nan 0.000 0.431 233 H N 5.562 124.422 119.070 -0.349 0.000 2.556 233 H HA 0.404 4.959 4.556 -0.000 0.000 0.310 233 H C -1.307 173.866 175.328 -0.258 0.000 1.057 233 H CA -0.633 55.298 56.048 -0.195 0.000 1.264 233 H CB 1.124 30.828 29.762 -0.096 0.000 1.404 233 H HN 0.390 nan 8.280 nan 0.000 0.462 234 Y N 1.579 121.995 120.300 0.194 0.000 2.528 234 Y HA 0.236 4.786 4.550 0.001 0.000 0.335 234 Y C 0.094 176.045 175.900 0.084 0.000 1.093 234 Y CA -0.898 57.262 58.100 0.100 0.000 1.134 234 Y CB 1.438 39.956 38.460 0.096 0.000 1.253 234 Y HN 0.618 nan 8.280 nan 0.000 0.478 235 N N 0.209 119.011 118.700 0.170 0.000 2.314 235 N HA 0.424 5.164 4.740 0.000 0.000 0.304 235 N C -2.031 173.393 175.510 -0.144 0.000 1.073 235 N CA -0.819 52.292 53.050 0.101 0.000 0.822 235 N CB 1.508 40.048 38.487 0.088 0.000 1.280 235 N HN 0.380 nan 8.380 nan 0.000 0.489 236 Y N 1.211 121.576 120.300 0.109 0.000 2.331 236 Y HA 0.307 4.857 4.550 -0.000 0.000 0.338 236 Y C 0.520 176.434 175.900 0.024 0.000 0.976 236 Y CA -0.730 57.408 58.100 0.063 0.000 1.137 236 Y CB 1.282 39.772 38.460 0.049 0.000 1.172 236 Y HN 0.461 nan 8.280 nan 0.000 0.478 237 M N 1.623 121.270 119.600 0.079 0.000 2.371 237 M HA 0.197 4.677 4.480 0.000 0.000 0.246 237 M C -0.622 175.614 176.300 -0.106 0.000 1.103 237 M CA 0.183 55.474 55.300 -0.015 0.000 1.010 237 M CB -0.437 32.151 32.600 -0.020 0.000 1.457 237 M HN 0.516 nan 8.290 nan 0.000 0.486 238 C N 0.802 120.103 119.300 0.001 0.000 2.797 238 C HA 0.491 4.951 4.460 0.000 0.000 0.306 238 C C 0.276 175.314 174.990 0.079 0.000 1.207 238 C CA -1.301 57.728 59.018 0.018 0.000 1.507 238 C CB 1.924 29.749 27.740 0.141 0.000 2.028 238 C HN 0.370 nan 8.230 nan 0.000 0.475 239 N N 1.186 119.948 118.700 0.102 0.000 2.453 239 N HA 0.071 4.811 4.740 0.000 0.000 0.253 239 N C 1.098 176.656 175.510 0.081 0.000 1.252 239 N CA 0.192 53.296 53.050 0.090 0.000 0.917 239 N CB 0.991 39.538 38.487 0.100 0.000 1.117 239 N HN 0.674 nan 8.380 nan 0.000 0.442 240 S N 0.609 116.336 115.700 0.045 0.000 2.387 240 S HA -0.180 4.290 4.470 0.000 0.000 0.230 240 S C 1.797 176.425 174.600 0.046 0.000 1.035 240 S CA 1.664 59.885 58.200 0.035 0.000 1.014 240 S CB -0.218 62.978 63.200 -0.006 0.000 0.836 240 S HN 0.781 nan 8.310 nan 0.000 0.466 241 S N -0.100 115.628 115.700 0.047 0.000 2.607 241 S HA 0.052 4.522 4.470 0.000 0.000 0.224 241 S C 0.594 175.227 174.600 0.054 0.000 0.969 241 S CA -0.273 57.952 58.200 0.042 0.000 0.927 241 S CB -0.993 62.230 63.200 0.039 0.000 0.772 241 S HN 0.409 nan 8.310 nan 0.000 0.533 242 C N 3.502 122.854 119.300 0.087 0.000 2.601 242 C HA 0.209 4.670 4.460 0.000 0.000 0.405 242 C C 0.898 175.927 174.990 0.064 0.000 1.441 242 C CA -0.467 58.613 59.018 0.104 0.000 1.555 242 C CB -1.544 26.304 27.740 0.181 0.000 2.450 242 C HN 0.730 nan 8.230 nan 0.000 0.614 243 M N 4.431 124.052 119.600 0.036 0.000 2.269 243 M HA 0.321 4.802 4.480 0.000 0.000 0.350 243 M C 1.300 177.615 176.300 0.025 0.000 1.429 243 M CA 1.868 57.177 55.300 0.015 0.000 1.063 243 M CB 0.051 32.648 32.600 -0.004 0.000 1.841 243 M HN 1.039 nan 8.290 nan 0.000 0.455 244 G N 3.104 111.914 108.800 0.017 0.000 2.253 244 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 244 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 244 G C 0.299 175.227 174.900 0.046 0.000 0.998 244 G CA 0.300 45.415 45.100 0.025 0.000 0.621 244 G HN 1.055 nan 8.290 nan 0.000 0.524 245 G N -0.542 108.299 108.800 0.068 0.000 3.411 245 G HA2 0.516 4.476 3.960 0.000 0.000 0.186 245 G HA3 0.516 4.476 3.960 0.000 0.000 0.186 245 G C 1.429 176.391 174.900 0.103 0.000 1.766 245 G CA 0.503 45.664 45.100 0.102 0.000 0.971 245 G HN 0.273 nan 8.290 nan 0.000 0.590 246 M N -0.533 119.149 119.600 0.137 0.000 2.229 246 M HA 0.045 4.525 4.480 0.000 0.000 0.264 246 M C 1.094 177.408 176.300 0.023 0.000 1.063 246 M CA 1.127 56.534 55.300 0.179 0.000 1.114 246 M CB -0.336 32.381 32.600 0.195 0.000 1.387 246 M HN 0.595 nan 8.290 nan 0.000 0.420 247 N N 0.488 119.197 118.700 0.015 0.000 2.754 247 N HA -0.226 4.514 4.740 0.000 0.000 0.248 247 N C -0.379 175.100 175.510 -0.053 0.000 1.093 247 N CA 0.489 53.520 53.050 -0.032 0.000 0.699 247 N CB -0.322 38.115 38.487 -0.083 0.000 1.016 247 N HN 0.432 nan 8.380 nan 0.000 0.552 248 R N -3.225 117.264 120.500 -0.018 0.000 3.584 248 R HA -0.174 4.166 4.340 0.000 0.000 0.488 248 R C -0.689 175.593 176.300 -0.029 0.000 0.869 248 R CA 1.268 57.358 56.100 -0.017 0.000 1.325 248 R CB -1.119 29.171 30.300 -0.016 0.000 2.015 248 R HN 0.359 nan 8.270 nan 0.000 0.489 249 R N 2.365 122.831 120.500 -0.057 0.000 2.298 249 R HA 0.224 4.565 4.340 0.000 0.000 0.310 249 R C -1.997 174.344 176.300 0.069 0.000 1.068 249 R CA -1.472 54.589 56.100 -0.065 0.000 0.957 249 R CB 0.477 30.586 30.300 -0.318 0.000 1.003 249 R HN -0.018 nan 8.270 nan 0.000 0.454 250 P HA 0.110 nan 4.420 nan 0.000 0.272 250 P C -0.481 176.872 177.300 0.088 0.000 1.230 250 P CA -0.048 63.072 63.100 0.034 0.000 0.788 250 P CB 0.735 32.437 31.700 0.003 0.000 0.949 251 I N -2.251 118.306 120.570 -0.021 0.000 3.042 251 I HA 0.606 4.776 4.170 0.000 0.000 0.310 251 I C -1.290 174.743 176.117 -0.139 0.000 1.117 251 I CA -1.470 59.778 61.300 -0.087 0.000 1.003 251 I CB 1.758 39.656 38.000 -0.171 0.000 1.228 251 I HN -0.021 nan 8.210 nan 0.000 0.443 252 L N 1.672 122.797 121.223 -0.163 0.000 2.342 252 L HA 0.642 4.982 4.340 0.000 0.000 0.271 252 L C -0.230 176.462 176.870 -0.297 0.000 1.008 252 L CA -0.154 54.562 54.840 -0.207 0.000 0.818 252 L CB 1.974 43.961 42.059 -0.121 0.000 1.296 252 L HN 0.743 nan 8.230 nan 0.000 0.427 253 T N 4.068 118.308 114.554 -0.523 0.000 2.771 253 T HA 0.616 4.966 4.350 0.000 0.000 0.281 253 T C 0.026 174.522 174.700 -0.339 0.000 0.982 253 T CA -0.150 61.636 62.100 -0.524 0.000 0.978 253 T CB 0.522 68.885 68.868 -0.842 0.000 0.930 253 T HN 0.262 nan 8.240 nan 0.000 0.447 254 I N 4.728 125.210 120.570 -0.147 0.000 2.328 254 I HA 0.356 4.526 4.170 0.000 0.000 0.287 254 I C -0.338 175.810 176.117 0.051 0.000 1.012 254 I CA -0.815 60.478 61.300 -0.012 0.000 1.195 254 I CB 0.915 38.915 38.000 0.001 0.000 1.350 254 I HN 0.341 nan 8.210 nan 0.000 0.464 255 I N 5.961 126.633 120.570 0.170 0.000 2.321 255 I HA 0.263 4.433 4.170 0.000 0.000 0.291 255 I C 0.413 176.699 176.117 0.283 0.000 0.998 255 I CA -0.227 61.224 61.300 0.251 0.000 1.227 255 I CB 1.365 39.607 38.000 0.403 0.000 1.368 255 I HN 0.532 nan 8.210 nan 0.000 0.466 256 T N 4.439 119.091 114.554 0.164 0.000 2.792 256 T HA 0.551 4.901 4.350 0.000 0.000 0.280 256 T C -0.444 174.206 174.700 -0.083 0.000 0.990 256 T CA -0.763 61.387 62.100 0.083 0.000 0.960 256 T CB 2.016 70.921 68.868 0.062 0.000 0.939 256 T HN 0.246 nan 8.240 nan 0.000 0.439 257 L N 3.642 124.671 121.223 -0.324 0.000 2.319 257 L HA 0.482 4.822 4.340 0.000 0.000 0.280 257 L C 0.189 176.913 176.870 -0.242 0.000 1.099 257 L CA 0.314 54.869 54.840 -0.475 0.000 0.828 257 L CB 0.084 41.578 42.059 -0.941 0.000 1.150 257 L HN 0.915 nan 8.230 nan 0.000 0.442 258 E N 1.780 121.870 120.200 -0.184 0.000 2.429 258 E HA 0.493 4.843 4.350 0.000 0.000 0.276 258 E C -1.465 175.071 176.600 -0.107 0.000 0.953 258 E CA -1.044 55.295 56.400 -0.101 0.000 0.787 258 E CB 1.188 30.860 29.700 -0.046 0.000 1.307 258 E HN 0.509 nan 8.360 nan 0.000 0.458 259 D N 0.574 120.934 120.400 -0.066 0.000 2.398 259 D HA 0.079 4.719 4.640 0.000 0.000 0.264 259 D C 0.582 176.856 176.300 -0.043 0.000 1.263 259 D CA -0.554 53.410 54.000 -0.059 0.000 1.037 259 D CB 0.159 40.941 40.800 -0.030 0.000 1.101 259 D HN 0.302 nan 8.370 nan 0.000 0.551 260 S N -1.146 114.534 115.700 -0.034 0.000 2.442 260 S HA -0.116 4.354 4.470 0.000 0.000 0.236 260 S C 1.831 176.421 174.600 -0.016 0.000 1.007 260 S CA 1.155 59.340 58.200 -0.024 0.000 0.965 260 S CB -0.368 62.820 63.200 -0.020 0.000 0.773 260 S HN 0.508 nan 8.310 nan 0.000 0.504 261 S N 0.111 115.804 115.700 -0.013 0.000 2.388 261 S HA 0.360 4.830 4.470 0.000 0.000 0.223 261 S C 1.761 176.359 174.600 -0.004 0.000 1.034 261 S CA 0.677 58.873 58.200 -0.006 0.000 0.963 261 S CB -0.064 63.135 63.200 -0.002 0.000 0.827 261 S HN 0.681 nan 8.310 nan 0.000 0.481 262 G N 1.234 110.031 108.800 -0.005 0.000 2.613 262 G HA2 -0.120 3.840 3.960 0.000 0.000 0.199 262 G HA3 -0.120 3.840 3.960 0.000 0.000 0.199 262 G C -0.412 174.492 174.900 0.008 0.000 0.991 262 G CA -0.720 44.380 45.100 -0.000 0.000 0.756 262 G HN 0.352 nan 8.290 nan 0.000 0.515 263 N N 1.080 119.787 118.700 0.011 0.000 2.514 263 N HA 0.404 5.144 4.740 0.000 0.000 0.277 263 N C -0.196 175.340 175.510 0.043 0.000 1.126 263 N CA -0.199 52.869 53.050 0.030 0.000 0.978 263 N CB 1.779 40.285 38.487 0.033 0.000 1.106 263 N HN 0.059 nan 8.380 nan 0.000 0.461 264 L N 2.384 123.659 121.223 0.087 0.000 2.534 264 L HA 0.003 4.343 4.340 0.000 0.000 0.271 264 L C 1.510 178.481 176.870 0.168 0.000 1.178 264 L CA 0.522 55.451 54.840 0.148 0.000 0.907 264 L CB 0.177 42.398 42.059 0.270 0.000 1.164 264 L HN 0.472 nan 8.230 nan 0.000 0.482 265 L N 2.819 124.056 121.223 0.024 0.000 2.664 265 L HA 0.450 4.790 4.340 0.000 0.000 0.233 265 L C 0.778 177.499 176.870 -0.248 0.000 1.113 265 L CA 0.118 54.936 54.840 -0.038 0.000 0.896 265 L CB 0.068 42.091 42.059 -0.059 0.000 1.163 265 L HN 0.772 nan 8.230 nan 0.000 0.497 266 G N 0.680 109.295 108.800 -0.307 0.000 2.433 266 G HA2 0.339 4.299 3.960 0.000 0.000 0.306 266 G HA3 0.339 4.299 3.960 0.000 0.000 0.306 266 G C -1.785 173.149 174.900 0.056 0.000 1.627 266 G CA -0.613 44.335 45.100 -0.254 0.000 0.893 266 G HN -0.064 nan 8.290 nan 0.000 0.648 267 R N 1.526 122.176 120.500 0.249 0.000 2.548 267 R HA 0.515 4.855 4.340 0.000 0.000 0.280 267 R C -1.475 175.005 176.300 0.300 0.000 1.061 267 R CA -0.744 55.564 56.100 0.347 0.000 0.915 267 R CB 1.708 32.193 30.300 0.307 0.000 1.210 267 R HN 0.615 nan 8.270 nan 0.000 0.442 268 N N 0.287 119.162 118.700 0.291 0.000 2.774 268 N HA 0.446 5.186 4.740 0.000 0.000 0.264 268 N C -1.639 174.008 175.510 0.229 0.000 1.415 268 N CA -0.420 52.737 53.050 0.179 0.000 0.815 268 N CB 2.459 40.950 38.487 0.007 0.000 1.514 268 N HN 0.707 nan 8.380 nan 0.000 0.523 269 S N -0.329 115.530 115.700 0.265 0.000 2.567 269 S HA 0.780 5.250 4.470 0.000 0.000 0.270 269 S C -1.633 173.225 174.600 0.430 0.000 1.152 269 S CA -0.848 57.506 58.200 0.256 0.000 0.835 269 S CB 1.248 64.510 63.200 0.103 0.000 1.115 269 S HN 0.463 nan 8.310 nan 0.000 0.459 270 F N -1.057 118.971 119.950 0.129 0.000 2.668 270 F HA 0.779 5.306 4.527 0.000 0.000 0.309 270 F C -0.549 175.263 175.800 0.020 0.000 1.117 270 F CA -1.105 56.958 58.000 0.105 0.000 0.951 270 F CB 0.834 39.936 39.000 0.170 0.000 1.323 270 F HN 0.816 nan 8.300 nan 0.000 0.451 271 E N 1.005 121.246 120.200 0.069 0.000 2.373 271 E HA 0.589 4.939 4.350 0.000 0.000 0.263 271 E C -1.452 175.058 176.600 -0.149 0.000 1.073 271 E CA -0.596 55.746 56.400 -0.097 0.000 0.894 271 E CB 1.458 31.103 29.700 -0.092 0.000 1.008 271 E HN 0.584 nan 8.360 nan 0.000 0.420 272 V N 4.059 123.811 119.914 -0.270 0.000 2.604 272 V HA 0.430 4.551 4.120 0.000 0.000 0.305 272 V C -0.309 175.558 176.094 -0.379 0.000 1.043 272 V CA -0.773 61.315 62.300 -0.354 0.000 0.888 272 V CB 1.755 33.261 31.823 -0.529 0.000 0.995 272 V HN 0.652 nan 8.190 nan 0.000 0.429 273 R N 2.997 123.212 120.500 -0.475 0.000 2.437 273 R HA 0.744 5.084 4.340 0.000 0.000 0.310 273 R C -1.758 174.406 176.300 -0.227 0.000 0.955 273 R CA -0.401 55.492 56.100 -0.346 0.000 0.851 273 R CB 1.892 31.935 30.300 -0.428 0.000 1.161 273 R HN 0.551 nan 8.270 nan 0.000 0.446 274 V N 5.166 124.999 119.914 -0.135 0.000 2.394 274 V HA 0.488 4.608 4.120 0.000 0.000 0.282 274 V C 0.094 176.197 176.094 0.015 0.000 1.031 274 V CA -0.481 61.791 62.300 -0.048 0.000 0.881 274 V CB 0.648 32.469 31.823 -0.003 0.000 0.982 274 V HN 1.045 nan 8.190 nan 0.000 0.451 275 C N 2.371 121.701 119.300 0.049 0.000 3.295 275 C HA 0.844 5.304 4.460 0.000 0.000 0.341 275 C C 1.206 176.239 174.990 0.072 0.000 1.418 275 C CA -0.174 58.883 59.018 0.066 0.000 1.240 275 C CB 1.270 29.060 27.740 0.084 0.000 1.562 275 C HN 0.914 nan 8.230 nan 0.000 0.457 276 A N -0.813 122.047 122.820 0.066 0.000 1.970 276 A HA 0.232 4.552 4.320 0.000 0.000 0.216 276 A C 0.918 178.535 177.584 0.055 0.000 1.170 276 A CA 1.465 53.537 52.037 0.059 0.000 0.645 276 A CB -0.574 18.456 19.000 0.050 0.000 0.816 276 A HN 1.256 nan 8.150 nan 0.000 0.447 277 C N -0.571 118.764 119.300 0.058 0.000 3.003 277 C HA 0.408 4.868 4.460 0.000 0.000 0.241 277 C C -1.739 173.284 174.990 0.055 0.000 1.224 277 C CA -1.085 57.960 59.018 0.045 0.000 1.560 277 C CB 0.168 27.924 27.740 0.027 0.000 1.768 277 C HN 0.306 nan 8.230 nan 0.000 0.440 278 P HA -0.154 nan 4.420 nan 0.000 0.216 278 P C 1.772 179.052 177.300 -0.033 0.000 1.154 278 P CA 2.151 65.322 63.100 0.119 0.000 0.865 278 P CB 0.190 31.970 31.700 0.134 0.000 0.789 279 G N -0.702 108.069 108.800 -0.049 0.000 2.394 279 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 279 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 279 G C 1.703 176.519 174.900 -0.139 0.000 1.165 279 G CA 0.467 45.501 45.100 -0.110 0.000 0.784 279 G HN 0.197 nan 8.290 nan 0.000 0.535 280 R N 0.508 120.961 120.500 -0.079 0.000 2.070 280 R HA -0.105 4.235 4.340 0.000 0.000 0.233 280 R C 1.995 178.235 176.300 -0.101 0.000 1.137 280 R CA 1.931 57.990 56.100 -0.069 0.000 0.945 280 R CB -0.353 29.931 30.300 -0.026 0.000 0.845 280 R HN 0.172 nan 8.270 nan 0.000 0.430 281 D N -0.183 120.168 120.400 -0.081 0.000 2.178 281 D HA -0.172 4.468 4.640 0.000 0.000 0.201 281 D C 1.904 178.002 176.300 -0.338 0.000 0.980 281 D CA 0.966 54.932 54.000 -0.056 0.000 0.842 281 D CB -0.246 40.648 40.800 0.157 0.000 0.948 281 D HN 0.304 nan 8.370 nan 0.000 0.472 282 R N 0.600 120.634 120.500 -0.777 0.000 2.066 282 R HA -0.018 4.322 4.340 0.000 0.000 0.232 282 R C 2.269 178.266 176.300 -0.504 0.000 1.131 282 R CA 0.880 56.249 56.100 -1.217 0.000 0.955 282 R CB 0.085 29.739 30.300 -1.077 0.000 0.851 282 R HN 0.018 nan 8.270 nan 0.000 0.432 283 R N -0.597 119.715 120.500 -0.313 0.000 2.073 283 R HA -0.086 4.254 4.340 0.000 0.000 0.234 283 R C 2.091 178.317 176.300 -0.123 0.000 1.134 283 R CA 2.170 58.163 56.100 -0.177 0.000 0.952 283 R CB -0.255 29.968 30.300 -0.129 0.000 0.850 283 R HN 0.276 nan 8.270 nan 0.000 0.433 284 T N 0.163 114.655 114.554 -0.103 0.000 2.708 284 T HA -0.187 4.163 4.350 0.000 0.000 0.266 284 T C 1.601 176.281 174.700 -0.034 0.000 1.037 284 T CA 1.611 63.680 62.100 -0.051 0.000 1.146 284 T CB -0.160 68.693 68.868 -0.026 0.000 0.865 284 T HN 0.400 nan 8.240 nan 0.000 0.435 285 E N 0.618 120.800 120.200 -0.029 0.000 2.204 285 E HA -0.125 4.225 4.350 0.000 0.000 0.194 285 E C 2.070 178.667 176.600 -0.005 0.000 0.989 285 E CA 0.877 57.291 56.400 0.023 0.000 0.824 285 E CB 0.090 29.872 29.700 0.136 0.000 0.756 285 E HN 0.564 nan 8.360 nan 0.000 0.477 286 E N 0.348 120.514 120.200 -0.056 0.000 2.051 286 E HA -0.153 4.197 4.350 0.000 0.000 0.189 286 E C 1.954 178.529 176.600 -0.041 0.000 0.979 286 E CA 0.908 57.275 56.400 -0.055 0.000 0.803 286 E CB 0.013 29.658 29.700 -0.092 0.000 0.761 286 E HN 0.287 nan 8.360 nan 0.000 0.451 287 E N 0.862 121.035 120.200 -0.046 0.000 2.169 287 E HA -0.234 4.116 4.350 0.000 0.000 0.202 287 E C 1.397 177.985 176.600 -0.020 0.000 1.016 287 E CA 1.222 57.603 56.400 -0.032 0.000 0.817 287 E CB -0.243 29.438 29.700 -0.033 0.000 0.736 287 E HN 0.272 nan 8.360 nan 0.000 0.462 288 N N -0.005 118.687 118.700 -0.014 0.000 2.461 288 N HA 0.013 4.753 4.740 0.000 0.000 0.188 288 N C 1.415 176.924 175.510 -0.003 0.000 1.134 288 N CA -0.213 52.834 53.050 -0.005 0.000 0.878 288 N CB 0.195 38.684 38.487 0.003 0.000 0.972 288 N HN 0.114 nan 8.380 nan 0.000 0.456 289 L N 1.014 122.233 121.223 -0.007 0.000 2.109 289 L HA -0.042 4.298 4.340 0.000 0.000 0.207 289 L C 1.623 178.489 176.870 -0.007 0.000 1.086 289 L CA 0.346 55.182 54.840 -0.006 0.000 0.760 289 L CB -0.491 41.562 42.059 -0.011 0.000 0.910 289 L HN 0.232 nan 8.230 nan 0.000 0.437 290 R N 1.080 121.574 120.500 -0.010 0.000 2.543 290 R HA 0.420 4.760 4.340 0.000 0.000 0.277 290 R C 0.733 177.029 176.300 -0.007 0.000 1.074 290 R CA 0.472 56.566 56.100 -0.010 0.000 1.076 290 R CB -0.599 29.693 30.300 -0.013 0.000 0.993 290 R HN 0.254 nan 8.270 nan 0.000 0.459 291 K N 0.212 120.609 120.400 -0.006 0.000 2.551 291 K HA 0.497 4.817 4.320 0.000 0.000 0.204 291 K C 0.723 177.320 176.600 -0.005 0.000 1.033 291 K CA 1.104 57.388 56.287 -0.005 0.000 1.187 291 K CB -1.094 31.404 32.500 -0.004 0.000 0.900 291 K HN 1.537 nan 8.250 nan 0.000 0.499 292 K N 0.000 120.396 120.400 -0.007 0.000 2.780 292 K HA 0.000 4.320 4.320 0.000 0.000 0.191 292 K CA 0.000 nan 56.287 nan 0.000 0.838 292 K CB 0.000 nan 32.500 nan 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543