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 2j1y_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSXS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGS DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENL 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 0.000 174.591 174.600 -0.014 0.000 1.055 96 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 96 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 97 V N -0.503 119.403 119.914 -0.013 0.000 2.760 97 V HA 0.915 5.035 4.120 0.000 0.000 0.309 97 V C -2.967 173.119 176.094 -0.013 0.000 1.077 97 V CA -2.093 60.204 62.300 -0.006 0.000 0.910 97 V CB 0.806 32.632 31.823 0.005 0.000 1.008 97 V HN 0.566 nan 8.190 nan 0.000 0.424 98 P HA 0.289 nan 4.420 nan 0.000 0.271 98 P C 0.064 177.359 177.300 -0.008 0.000 1.216 98 P CA 0.326 63.417 63.100 -0.016 0.000 0.771 98 P CB 0.747 32.435 31.700 -0.021 0.000 0.864 99 S N 1.608 117.304 115.700 -0.006 0.000 2.562 99 S HA 0.030 4.500 4.470 0.000 0.000 0.281 99 S C 0.666 175.276 174.600 0.016 0.000 1.333 99 S CA -0.204 57.996 58.200 0.001 0.000 1.052 99 S CB 0.119 63.315 63.200 -0.007 0.000 0.884 99 S HN 0.580 nan 8.310 nan 0.000 0.506 100 Q N 2.448 122.262 119.800 0.023 0.000 2.135 100 Q HA 0.341 4.681 4.340 0.000 0.000 0.222 100 Q C -0.188 175.848 176.000 0.059 0.000 0.808 100 Q CA -0.528 55.299 55.803 0.039 0.000 1.049 100 Q CB 0.056 28.809 28.738 0.026 0.000 1.168 100 Q HN 0.532 nan 8.270 nan 0.000 0.483 101 K N 2.101 122.534 120.400 0.054 0.000 2.416 101 K HA 0.116 4.436 4.320 0.000 0.000 0.283 101 K C -0.607 176.065 176.600 0.119 0.000 1.037 101 K CA 0.067 56.394 56.287 0.067 0.000 0.995 101 K CB 0.683 33.205 32.500 0.037 0.000 0.938 101 K HN 0.094 nan 8.250 nan 0.000 0.475 102 T N 3.891 118.522 114.554 0.129 0.000 2.934 102 T HA -0.084 4.266 4.350 0.000 0.000 0.306 102 T C -0.736 174.118 174.700 0.257 0.000 1.042 102 T CA 0.487 62.689 62.100 0.170 0.000 1.145 102 T CB 0.038 68.982 68.868 0.125 0.000 0.982 102 T HN 0.421 nan 8.240 nan 0.000 0.544 103 Y N 2.361 122.733 120.300 0.121 0.000 2.359 103 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 103 Y C 0.782 176.788 175.900 0.176 0.000 1.098 103 Y CA -1.121 57.050 58.100 0.120 0.000 1.272 103 Y CB 0.680 39.203 38.460 0.105 0.000 1.112 103 Y HN 0.666 nan 8.280 nan 0.000 0.481 104 Q N 3.637 123.398 119.800 -0.064 0.000 2.172 104 Q HA 0.141 4.481 4.340 0.000 0.000 0.200 104 Q C 1.180 176.989 176.000 -0.318 0.000 0.964 104 Q CA 1.140 56.888 55.803 -0.091 0.000 0.855 104 Q CB 0.116 28.832 28.738 -0.037 0.000 0.918 104 Q HN 1.024 nan 8.270 nan 0.000 0.444 105 G N 0.351 108.682 108.800 -0.781 0.000 2.752 105 G HA2 -0.314 3.646 3.960 0.000 0.000 0.234 105 G HA3 -0.314 3.646 3.960 0.000 0.000 0.234 105 G C 0.531 175.220 174.900 -0.350 0.000 1.367 105 G CA 0.057 44.651 45.100 -0.844 0.000 0.879 105 G HN 0.273 nan 8.290 nan 0.000 0.563 106 S N -0.807 114.683 115.700 -0.349 0.000 2.419 106 S HA -0.060 4.410 4.470 0.000 0.000 0.233 106 S C 1.676 175.943 174.600 -0.554 0.000 1.016 106 S CA 2.327 60.249 58.200 -0.463 0.000 0.974 106 S CB -0.230 62.580 63.200 -0.650 0.000 0.786 106 S HN 0.506 nan 8.310 nan 0.000 0.492 107 Y N 0.711 120.961 120.300 -0.083 0.000 2.457 107 Y HA 0.363 4.913 4.550 0.000 0.000 0.263 107 Y C 1.594 177.498 175.900 0.007 0.000 1.164 107 Y CA -0.353 57.721 58.100 -0.044 0.000 1.274 107 Y CB -0.362 38.052 38.460 -0.077 0.000 1.097 107 Y HN 0.244 nan 8.280 nan 0.000 0.523 108 G N 1.144 109.986 108.800 0.070 0.000 2.314 108 G HA2 -0.343 3.617 3.960 0.000 0.000 0.292 108 G HA3 -0.343 3.617 3.960 0.000 0.000 0.292 108 G C -0.214 174.775 174.900 0.147 0.000 1.059 108 G CA -0.160 44.985 45.100 0.075 0.000 0.982 108 G HN 0.332 nan 8.290 nan 0.000 0.505 109 F N 2.351 122.306 119.950 0.009 0.000 2.427 109 F HA 0.730 5.257 4.527 0.000 0.000 0.352 109 F C 0.663 176.494 175.800 0.052 0.000 1.100 109 F CA -0.769 57.255 58.000 0.040 0.000 1.191 109 F CB 0.665 39.670 39.000 0.009 0.000 1.128 109 F HN 0.600 nan 8.300 nan 0.000 0.533 110 R N 6.081 126.106 120.500 -0.791 0.000 2.712 110 R HA 0.447 4.787 4.340 0.000 0.000 0.272 110 R C -2.342 173.579 176.300 -0.632 0.000 1.032 110 R CA -0.903 54.770 56.100 -0.711 0.000 0.874 110 R CB 0.568 30.697 30.300 -0.285 0.000 1.256 110 R HN 0.758 nan 8.270 nan 0.000 0.468 111 L N 0.428 121.375 121.223 -0.461 0.000 2.379 111 L HA 0.800 5.140 4.340 0.000 0.000 0.269 111 L C 0.812 177.383 176.870 -0.499 0.000 1.084 111 L CA -0.612 53.988 54.840 -0.399 0.000 0.802 111 L CB 1.687 43.541 42.059 -0.341 0.000 1.175 111 L HN 0.931 nan 8.230 nan 0.000 0.448 112 G N 0.697 109.126 108.800 -0.619 0.000 2.574 112 G HA2 0.772 4.732 3.960 0.000 0.000 0.299 112 G HA3 0.772 4.732 3.960 0.000 0.000 0.299 112 G C -1.617 172.644 174.900 -1.065 0.000 1.298 112 G CA -0.348 44.375 45.100 -0.629 0.000 0.952 112 G HN 0.300 nan 8.290 nan 0.000 0.477 113 F N -0.789 118.960 119.950 -0.335 0.000 2.626 113 F HA 0.504 5.031 4.527 -0.000 0.000 0.311 113 F C 0.306 175.913 175.800 -0.321 0.000 1.088 113 F CA -0.968 56.835 58.000 -0.327 0.000 0.949 113 F CB 1.800 40.477 39.000 -0.539 0.000 1.322 113 F HN 0.213 nan 8.300 nan 0.000 0.461 114 L N 2.452 123.657 121.223 -0.031 0.000 2.483 114 L HA 0.106 4.446 4.340 0.000 0.000 0.275 114 L C 0.162 176.917 176.870 -0.193 0.000 1.220 114 L CA -0.237 54.520 54.840 -0.139 0.000 0.833 114 L CB 0.171 42.233 42.059 0.005 0.000 1.102 114 L HN 0.530 nan 8.230 nan 0.000 0.490 115 H N 2.043 121.194 119.070 0.134 0.000 2.820 115 H HA 0.130 4.686 4.556 0.000 0.000 0.248 115 H C 0.631 176.013 175.328 0.090 0.000 1.714 115 H CA -0.213 55.905 56.048 0.117 0.000 1.334 115 H CB 0.444 30.260 29.762 0.091 0.000 1.693 115 H HN 0.584 nan 8.280 nan 0.000 0.548 116 S N 1.056 116.839 115.700 0.138 0.000 2.470 116 S HA 0.128 4.598 4.470 0.000 0.000 0.225 116 S C 1.423 176.068 174.600 0.075 0.000 1.006 116 S CA 0.401 58.659 58.200 0.097 0.000 0.934 116 S CB 0.316 63.567 63.200 0.084 0.000 0.778 116 S HN 0.992 nan 8.310 nan 0.000 0.517 117 G N 1.261 110.105 108.800 0.072 0.000 2.782 117 G HA2 -0.221 3.739 3.960 0.000 0.000 0.228 117 G HA3 -0.221 3.739 3.960 0.000 0.000 0.228 117 G C 0.201 175.100 174.900 -0.002 0.000 1.372 117 G CA -0.015 45.104 45.100 0.033 0.000 0.862 117 G HN 0.678 nan 8.290 nan 0.000 0.547 118 T N -2.305 112.234 114.554 -0.025 0.000 3.252 118 T HA 0.736 5.086 4.350 0.000 0.000 0.286 118 T C 0.939 175.616 174.700 -0.039 0.000 1.013 118 T CA 1.290 63.357 62.100 -0.055 0.000 0.914 118 T CB 0.336 69.145 68.868 -0.099 0.000 1.131 118 T HN 2.227 nan 8.240 nan 0.000 0.529 119 A N 2.346 125.157 122.820 -0.016 0.000 2.507 119 A HA 0.362 4.682 4.320 0.000 0.000 0.235 119 A C 1.700 179.280 177.584 -0.008 0.000 1.070 119 A CA 0.045 52.077 52.037 -0.009 0.000 0.768 119 A CB 0.314 19.316 19.000 0.002 0.000 1.011 119 A HN 0.717 nan 8.150 nan 0.000 0.502 120 K N 0.686 121.082 120.400 -0.006 0.000 2.160 120 K HA -0.184 4.136 4.320 0.000 0.000 0.206 120 K C 1.464 178.070 176.600 0.010 0.000 1.047 120 K CA 2.151 58.437 56.287 -0.001 0.000 0.930 120 K CB -0.341 32.159 32.500 0.000 0.000 0.720 120 K HN 0.654 nan 8.250 nan 0.000 0.450 121 S N 0.569 116.277 115.700 0.013 0.000 2.522 121 S HA 0.036 4.506 4.470 0.000 0.000 0.227 121 S C 0.874 175.490 174.600 0.026 0.000 0.986 121 S CA -0.188 58.024 58.200 0.020 0.000 0.929 121 S CB -0.191 63.020 63.200 0.018 0.000 0.769 121 S HN 0.202 nan 8.310 nan 0.000 0.529 122 V N 3.579 123.508 119.914 0.024 0.000 2.763 122 V HA 0.211 4.331 4.120 0.000 0.000 0.306 122 V C 1.552 177.673 176.094 0.045 0.000 1.059 122 V CA 1.106 63.426 62.300 0.033 0.000 1.138 122 V CB 1.151 32.991 31.823 0.029 0.000 0.940 122 V HN 0.694 nan 8.190 nan 0.000 0.489 123 T N 1.901 116.486 114.554 0.053 0.000 3.014 123 T HA 0.183 4.533 4.350 0.000 0.000 0.250 123 T C 0.359 175.111 174.700 0.086 0.000 1.060 123 T CA 0.407 62.546 62.100 0.065 0.000 1.040 123 T CB -0.055 68.844 68.868 0.052 0.000 0.971 123 T HN 0.725 nan 8.240 nan 0.000 0.497 124 C N 1.572 120.925 119.300 0.089 0.000 2.716 124 C HA 0.746 5.206 4.460 0.000 0.000 0.366 124 C C -0.938 174.124 174.990 0.120 0.000 1.073 124 C CA -0.138 58.950 59.018 0.117 0.000 1.260 124 C CB 0.653 28.464 27.740 0.118 0.000 1.755 124 C HN 0.499 nan 8.230 nan 0.000 0.475 125 T N 4.392 119.036 114.554 0.149 0.000 2.993 125 T HA 0.557 4.907 4.350 0.000 0.000 0.312 125 T C -1.772 173.047 174.700 0.199 0.000 1.115 125 T CA -0.202 61.982 62.100 0.140 0.000 1.027 125 T CB 1.200 70.106 68.868 0.063 0.000 1.116 125 T HN 0.760 nan 8.240 nan 0.000 0.464 126 Y N 3.377 123.678 120.300 0.003 0.000 2.342 126 Y HA 0.666 5.216 4.550 -0.000 0.000 0.334 126 Y C -0.018 175.873 175.900 -0.015 0.000 1.067 126 Y CA -0.625 57.408 58.100 -0.112 0.000 1.128 126 Y CB 1.661 39.889 38.460 -0.386 0.000 1.200 126 Y HN 0.543 nan 8.280 nan 0.000 0.464 127 S N 7.813 123.126 115.700 -0.645 0.000 2.420 127 S HA 0.382 4.852 4.470 0.000 0.000 0.313 127 S C -2.145 171.923 174.600 -0.886 0.000 1.079 127 S CA -1.703 56.199 58.200 -0.496 0.000 1.104 127 S CB 1.000 64.126 63.200 -0.124 0.000 0.969 127 S HN 0.659 nan 8.310 nan 0.000 0.471 128 P HA 0.027 nan 4.420 nan 0.000 0.217 128 P C 1.410 178.622 177.300 -0.147 0.000 1.151 128 P CA 1.026 63.982 63.100 -0.241 0.000 0.828 128 P CB 0.070 31.808 31.700 0.063 0.000 0.788 129 A N -0.531 122.217 122.820 -0.119 0.000 1.940 129 A HA -0.151 4.169 4.320 0.000 0.000 0.219 129 A C 1.973 179.520 177.584 -0.061 0.000 1.176 129 A CA 1.586 53.585 52.037 -0.063 0.000 0.631 129 A CB -1.528 17.442 19.000 -0.050 0.000 0.814 129 A HN 0.176 nan 8.150 nan 0.000 0.446 130 L N -1.391 119.772 121.223 -0.101 0.000 2.616 130 L HA 0.166 4.506 4.340 0.000 0.000 0.229 130 L C 0.819 177.637 176.870 -0.086 0.000 1.110 130 L CA 0.237 55.039 54.840 -0.064 0.000 0.884 130 L CB -0.363 41.691 42.059 -0.009 0.000 1.115 130 L HN 0.628 nan 8.230 nan 0.000 0.481 131 N N 2.046 120.646 118.700 -0.168 0.000 2.705 131 N HA -0.239 4.501 4.740 0.000 0.000 0.255 131 N C -0.126 175.374 175.510 -0.017 0.000 1.008 131 N CA 0.464 53.496 53.050 -0.030 0.000 0.742 131 N CB -0.288 38.282 38.487 0.138 0.000 0.906 131 N HN 0.382 nan 8.380 nan 0.000 0.541 132 K N 1.335 121.572 120.400 -0.271 0.000 2.482 132 K HA 0.415 4.735 4.320 0.000 0.000 0.251 132 K C -1.294 175.172 176.600 -0.225 0.000 0.936 132 K CA -0.795 55.376 56.287 -0.193 0.000 0.791 132 K CB 1.198 33.545 32.500 -0.255 0.000 1.213 132 K HN 0.148 nan 8.250 nan 0.000 0.428 133 L N 4.840 125.987 121.223 -0.127 0.000 2.275 133 L HA 0.531 4.871 4.340 0.000 0.000 0.288 133 L C -1.653 175.095 176.870 -0.202 0.000 1.046 133 L CA -0.017 54.785 54.840 -0.065 0.000 0.805 133 L CB 0.528 42.567 42.059 -0.034 0.000 1.193 133 L HN 0.514 nan 8.230 nan 0.000 0.426 134 F N 4.732 124.658 119.950 -0.040 0.000 2.444 134 F HA 0.622 5.149 4.527 -0.000 0.000 0.342 134 F C 0.257 176.055 175.800 -0.003 0.000 1.121 134 F CA -0.519 57.463 58.000 -0.029 0.000 0.997 134 F CB 1.324 40.310 39.000 -0.025 0.000 1.130 134 F HN 0.692 nan 8.300 nan 0.000 0.454 135 C N 0.915 120.293 119.300 0.130 0.000 3.241 135 C HA 0.670 5.130 4.460 0.000 0.000 0.312 135 C C -0.749 174.311 174.990 0.118 0.000 1.350 135 C CA -1.140 57.950 59.018 0.119 0.000 1.415 135 C CB 1.268 29.070 27.740 0.102 0.000 1.770 135 C HN 0.835 nan 8.230 nan 0.000 0.466 136 Q N 0.487 120.357 119.800 0.118 0.000 2.317 136 Q HA 0.479 4.819 4.340 0.000 0.000 0.229 136 Q C -0.415 175.602 176.000 0.027 0.000 0.984 136 Q CA -0.633 55.241 55.803 0.119 0.000 0.911 136 Q CB 1.002 29.809 28.738 0.115 0.000 1.217 136 Q HN 0.695 nan 8.270 nan 0.000 0.501 137 L N 1.339 122.501 121.223 -0.101 0.000 2.513 137 L HA 0.113 4.453 4.340 0.000 0.000 0.272 137 L C 0.432 177.221 176.870 -0.134 0.000 1.187 137 L CA 1.515 56.161 54.840 -0.324 0.000 0.895 137 L CB 0.044 41.638 42.059 -0.776 0.000 1.147 137 L HN 0.872 nan 8.230 nan 0.000 0.483 138 A N 2.576 125.341 122.820 -0.092 0.000 3.100 138 A HA -0.272 4.048 4.320 0.000 0.000 0.268 138 A C 0.873 178.464 177.584 0.012 0.000 1.227 138 A CA 1.839 53.855 52.037 -0.034 0.000 0.967 138 A CB -2.259 16.704 19.000 -0.062 0.000 1.066 138 A HN 0.716 nan 8.150 nan 0.000 0.787 139 K N -0.130 120.291 120.400 0.034 0.000 2.109 139 K HA 0.472 4.793 4.320 0.000 0.000 0.243 139 K C 0.247 176.878 176.600 0.051 0.000 1.006 139 K CA -0.093 56.216 56.287 0.037 0.000 0.917 139 K CB 0.460 32.984 32.500 0.040 0.000 1.081 139 K HN 0.253 nan 8.250 nan 0.000 0.468 140 T N 1.230 115.783 114.554 -0.003 0.000 2.867 140 T HA 0.029 4.379 4.350 0.000 0.000 0.297 140 T C -0.284 174.416 174.700 -0.001 0.000 0.989 140 T CA 0.035 62.096 62.100 -0.066 0.000 1.159 140 T CB -0.355 68.364 68.868 -0.248 0.000 0.928 140 T HN 0.448 nan 8.240 nan 0.000 0.538 141 C N 7.609 126.967 119.300 0.096 0.000 2.335 141 C HA 0.382 4.841 4.460 0.000 0.000 0.318 141 C C -2.342 172.786 174.990 0.230 0.000 1.150 141 C CA -1.828 57.318 59.018 0.213 0.000 1.466 141 C CB 0.197 28.184 27.740 0.412 0.000 2.024 141 C HN 0.622 nan 8.230 nan 0.000 0.429 142 P HA 0.271 nan 4.420 nan 0.000 0.276 142 P C -0.586 176.825 177.300 0.184 0.000 1.253 142 P CA 0.199 63.423 63.100 0.206 0.000 0.766 142 P CB 0.707 32.490 31.700 0.139 0.000 0.845 143 V N 5.218 125.232 119.914 0.167 0.000 2.487 143 V HA 0.277 4.397 4.120 0.000 0.000 0.298 143 V C 0.071 176.126 176.094 -0.066 0.000 1.028 143 V CA -0.533 61.779 62.300 0.021 0.000 0.860 143 V CB 1.637 33.646 31.823 0.310 0.000 0.991 143 V HN 0.442 nan 8.190 nan 0.000 0.427 144 Q N 4.584 124.245 119.800 -0.233 0.000 2.256 144 Q HA 0.676 5.016 4.340 0.000 0.000 0.257 144 Q C -1.172 174.823 176.000 -0.008 0.000 0.936 144 Q CA -0.544 55.199 55.803 -0.100 0.000 0.903 144 Q CB 2.341 31.087 28.738 0.014 0.000 1.263 144 Q HN 0.595 nan 8.270 nan 0.000 0.440 145 L N 2.133 123.373 121.223 0.028 0.000 2.272 145 L HA 0.455 4.795 4.340 0.000 0.000 0.289 145 L C -1.081 175.843 176.870 0.089 0.000 1.032 145 L CA -0.575 54.383 54.840 0.195 0.000 0.810 145 L CB 0.503 42.773 42.059 0.352 0.000 1.205 145 L HN 0.522 nan 8.230 nan 0.000 0.422 146 W N 3.988 125.272 121.300 -0.027 0.000 2.475 146 W HA 0.626 5.286 4.660 0.000 0.000 0.317 146 W C -0.436 176.116 176.519 0.055 0.000 1.046 146 W CA -0.648 56.689 57.345 -0.012 0.000 1.215 146 W CB 1.954 31.360 29.460 -0.090 0.000 1.335 146 W HN 0.190 nan 8.180 nan 0.000 0.471 147 V N -0.354 119.720 119.914 0.268 0.000 2.962 147 V HA 0.508 4.628 4.120 0.000 0.000 0.313 147 V C 0.047 176.256 176.094 0.191 0.000 1.099 147 V CA -0.833 61.609 62.300 0.236 0.000 0.971 147 V CB 2.472 34.410 31.823 0.192 0.000 1.028 147 V HN 0.501 nan 8.190 nan 0.000 0.430 148 D N 1.621 122.123 120.400 0.170 0.000 2.213 148 D HA 0.085 4.725 4.640 0.000 0.000 0.205 148 D C 0.984 177.357 176.300 0.122 0.000 0.961 148 D CA 1.703 55.781 54.000 0.131 0.000 0.853 148 D CB 0.573 41.429 40.800 0.094 0.000 0.967 148 D HN 0.882 nan 8.370 nan 0.000 0.496 149 S N -1.032 114.766 115.700 0.163 0.000 2.549 149 S HA 0.414 4.884 4.470 0.000 0.000 0.280 149 S C -0.421 174.289 174.600 0.183 0.000 1.109 149 S CA -0.830 57.475 58.200 0.175 0.000 0.905 149 S CB 2.138 65.454 63.200 0.193 0.000 1.081 149 S HN -0.178 nan 8.310 nan 0.000 0.477 150 T N 4.945 119.552 114.554 0.088 0.000 2.799 150 T HA 0.368 4.718 4.350 0.000 0.000 0.296 150 T C -2.130 172.397 174.700 -0.287 0.000 0.947 150 T CA -0.446 61.634 62.100 -0.033 0.000 1.141 150 T CB 0.141 69.027 68.868 0.031 0.000 0.891 150 T HN 0.573 nan 8.240 nan 0.000 0.533 151 P HA 0.267 nan 4.420 nan 0.000 0.274 151 P C -2.585 174.406 177.300 -0.514 0.000 1.237 151 P CA -1.710 60.680 63.100 -1.184 0.000 0.793 151 P CB -0.149 30.747 31.700 -1.339 0.000 0.977 152 P HA 0.263 nan 4.420 nan 0.000 0.274 152 P C -2.578 174.673 177.300 -0.082 0.000 1.231 152 P CA -1.741 61.277 63.100 -0.137 0.000 0.790 152 P CB -0.959 30.697 31.700 -0.072 0.000 0.951 153 P HA 0.099 nan 4.420 nan 0.000 0.265 153 P C 1.022 178.314 177.300 -0.015 0.000 1.193 153 P CA 1.356 64.456 63.100 0.001 0.000 0.765 153 P CB -0.107 31.591 31.700 -0.004 0.000 0.823 154 G N 1.171 109.967 108.800 -0.007 0.000 2.278 154 G HA2 -0.185 3.775 3.960 0.000 0.000 0.210 154 G HA3 -0.185 3.775 3.960 0.000 0.000 0.210 154 G C 0.360 175.245 174.900 -0.025 0.000 1.000 154 G CA -0.154 44.936 45.100 -0.017 0.000 0.635 154 G HN 0.593 nan 8.290 nan 0.000 0.495 155 T N 2.971 117.501 114.554 -0.040 0.000 2.932 155 T HA 0.524 4.874 4.350 0.000 0.000 0.312 155 T C 0.557 175.250 174.700 -0.012 0.000 1.071 155 T CA 0.328 62.379 62.100 -0.081 0.000 1.128 155 T CB 0.775 69.506 68.868 -0.228 0.000 0.984 155 T HN 0.462 nan 8.240 nan 0.000 0.549 156 R N 0.971 121.448 120.500 -0.037 0.000 2.854 156 R HA 0.711 5.051 4.340 0.000 0.000 0.271 156 R C -1.477 174.810 176.300 -0.021 0.000 0.994 156 R CA -0.946 55.149 56.100 -0.009 0.000 0.945 156 R CB 1.934 32.222 30.300 -0.020 0.000 1.194 156 R HN 0.343 nan 8.270 nan 0.000 0.476 157 V N 1.804 121.725 119.914 0.012 0.000 2.483 157 V HA 0.459 4.579 4.120 0.000 0.000 0.297 157 V C -0.189 175.936 176.094 0.052 0.000 1.027 157 V CA -0.827 61.491 62.300 0.029 0.000 0.855 157 V CB 1.676 33.558 31.823 0.098 0.000 0.995 157 V HN 0.619 nan 8.190 nan 0.000 0.424 158 R N 3.093 123.620 120.500 0.046 0.000 2.589 158 R HA 0.865 5.205 4.340 0.000 0.000 0.293 158 R C -0.693 175.648 176.300 0.068 0.000 0.963 158 R CA -0.376 55.753 56.100 0.048 0.000 0.905 158 R CB 1.923 32.232 30.300 0.016 0.000 1.144 158 R HN 0.838 nan 8.270 nan 0.000 0.459 159 A N 4.756 127.602 122.820 0.043 0.000 2.371 159 A HA 0.645 4.965 4.320 0.000 0.000 0.311 159 A C -1.111 176.438 177.584 -0.059 0.000 1.068 159 A CA -0.763 51.245 52.037 -0.048 0.000 0.744 159 A CB 1.593 20.456 19.000 -0.229 0.000 1.239 159 A HN 0.792 nan 8.150 nan 0.000 0.435 160 M N 2.308 121.857 119.600 -0.085 0.000 2.421 160 M HA 0.682 5.162 4.480 0.000 0.000 0.287 160 M C -1.203 175.026 176.300 -0.118 0.000 1.183 160 M CA -0.483 54.770 55.300 -0.078 0.000 0.916 160 M CB 2.049 34.619 32.600 -0.050 0.000 1.701 160 M HN 0.977 nan 8.290 nan 0.000 0.470 161 A N 4.798 127.543 122.820 -0.125 0.000 2.324 161 A HA 0.902 5.222 4.320 0.000 0.000 0.330 161 A C -0.941 176.523 177.584 -0.200 0.000 1.165 161 A CA -0.759 51.181 52.037 -0.162 0.000 0.813 161 A CB 0.744 19.659 19.000 -0.141 0.000 1.197 161 A HN 0.934 nan 8.150 nan 0.000 0.484 162 I N -2.114 118.327 120.570 -0.215 0.000 2.969 162 I HA 0.633 4.803 4.170 0.000 0.000 0.307 162 I C -1.407 174.567 176.117 -0.238 0.000 1.149 162 I CA -1.113 60.066 61.300 -0.202 0.000 1.008 162 I CB 1.596 39.547 38.000 -0.081 0.000 1.232 162 I HN 0.535 nan 8.210 nan 0.000 0.435 163 Y N 2.377 122.671 120.300 -0.010 0.000 2.411 163 Y HA 0.205 4.755 4.550 -0.000 0.000 0.333 163 Y C 1.450 177.357 175.900 0.013 0.000 1.186 163 Y CA 0.020 58.124 58.100 0.006 0.000 1.381 163 Y CB 1.072 39.562 38.460 0.050 0.000 1.273 163 Y HN 0.641 nan 8.280 nan 0.000 0.546 164 K N 1.504 122.005 120.400 0.169 0.000 2.116 164 K HA -0.057 4.263 4.320 0.000 0.000 0.203 164 K C -0.134 176.527 176.600 0.102 0.000 1.052 164 K CA 0.681 57.023 56.287 0.091 0.000 0.952 164 K CB 0.154 32.684 32.500 0.050 0.000 0.729 164 K HN 0.740 nan 8.250 nan 0.000 0.446 165 Q N 0.786 120.673 119.800 0.145 0.000 2.332 165 Q HA -0.010 4.330 4.340 0.000 0.000 0.263 165 Q C 1.091 177.135 176.000 0.073 0.000 0.979 165 Q CA 0.020 55.887 55.803 0.108 0.000 0.885 165 Q CB 1.511 30.344 28.738 0.159 0.000 1.218 165 Q HN 0.308 nan 8.270 nan 0.000 0.405 166 S N 1.903 117.615 115.700 0.019 0.000 2.383 166 S HA -0.315 4.155 4.470 0.000 0.000 0.229 166 S C 1.642 176.210 174.600 -0.054 0.000 1.030 166 S CA 1.662 59.859 58.200 -0.004 0.000 1.002 166 S CB -0.276 62.916 63.200 -0.014 0.000 0.829 166 S HN 0.800 nan 8.310 nan 0.000 0.467 167 Q N 0.098 119.811 119.800 -0.146 0.000 2.437 167 Q HA -0.072 4.268 4.340 0.000 0.000 0.210 167 Q C 1.185 176.937 176.000 -0.414 0.000 0.972 167 Q CA 1.327 56.952 55.803 -0.295 0.000 0.903 167 Q CB -0.456 28.036 28.738 -0.410 0.000 0.967 167 Q HN 0.726 nan 8.270 nan 0.000 0.486 168 H N -0.805 118.247 119.070 -0.030 0.000 2.893 168 H HA 0.234 4.790 4.556 0.000 0.000 0.270 168 H C 1.301 176.669 175.328 0.066 0.000 1.095 168 H CA -0.005 56.004 56.048 -0.066 0.000 1.186 168 H CB 0.320 29.933 29.762 -0.248 0.000 1.562 168 H HN 0.273 nan 8.280 nan 0.000 0.536 169 M N 1.381 121.077 119.600 0.160 0.000 2.195 169 M HA -0.147 4.333 4.480 0.000 0.000 0.260 169 M C 2.032 178.409 176.300 0.129 0.000 1.066 169 M CA 1.873 57.266 55.300 0.156 0.000 1.089 169 M CB 0.021 32.671 32.600 0.083 0.000 1.377 169 M HN 0.196 nan 8.290 nan 0.000 0.411 170 T N -2.644 111.968 114.554 0.097 0.000 3.113 170 T HA 0.017 4.367 4.350 0.000 0.000 0.256 170 T C 0.561 175.328 174.700 0.111 0.000 1.131 170 T CA 0.004 62.152 62.100 0.080 0.000 1.074 170 T CB -0.313 68.585 68.868 0.050 0.000 0.944 170 T HN 0.475 nan 8.240 nan 0.000 0.516 171 E N 1.433 121.736 120.200 0.170 0.000 2.259 171 E HA 0.355 4.705 4.350 0.000 0.000 0.281 171 E C -0.738 175.997 176.600 0.226 0.000 1.037 171 E CA -0.607 55.908 56.400 0.192 0.000 0.854 171 E CB 1.077 30.884 29.700 0.180 0.000 1.051 171 E HN 0.093 nan 8.360 nan 0.000 0.409 172 V N 4.980 124.965 119.914 0.119 0.000 2.572 172 V HA -0.009 4.111 4.120 0.000 0.000 0.291 172 V C 0.174 176.263 176.094 -0.008 0.000 1.039 172 V CA -0.284 62.015 62.300 -0.002 0.000 1.055 172 V CB 1.190 32.963 31.823 -0.083 0.000 0.969 172 V HN 0.482 nan 8.190 nan 0.000 0.482 173 V N 7.739 127.554 119.914 -0.165 0.000 2.455 173 V HA 0.440 4.560 4.120 0.000 0.000 0.273 173 V C 0.426 176.430 176.094 -0.149 0.000 1.045 173 V CA -0.077 62.080 62.300 -0.238 0.000 0.976 173 V CB 0.468 32.024 31.823 -0.446 0.000 0.993 173 V HN 1.073 nan 8.190 nan 0.000 0.475 174 R N 3.992 124.485 120.500 -0.012 0.000 2.781 174 R HA 0.675 5.015 4.340 0.000 0.000 0.269 174 R C -0.716 175.659 176.300 0.125 0.000 1.025 174 R CA -1.192 54.959 56.100 0.086 0.000 0.914 174 R CB 1.670 32.041 30.300 0.118 0.000 1.236 174 R HN 0.386 nan 8.270 nan 0.000 0.465 175 R N 0.248 120.841 120.500 0.155 0.000 2.679 175 R HA 0.186 4.526 4.340 0.000 0.000 0.269 175 R C 0.332 176.724 176.300 0.153 0.000 1.076 175 R CA -0.096 56.094 56.100 0.150 0.000 1.160 175 R CB 0.501 30.885 30.300 0.140 0.000 1.054 175 R HN 0.804 nan 8.270 nan 0.000 0.507 176 C N 0.796 120.207 119.300 0.185 0.000 2.580 176 C HA 0.295 4.755 4.460 0.000 0.000 0.371 176 C C -1.233 173.831 174.990 0.123 0.000 1.308 176 C CA -1.722 57.389 59.018 0.156 0.000 2.428 176 C CB 0.745 28.595 27.740 0.182 0.000 2.529 176 C HN 0.582 nan 8.230 nan 0.000 0.657 177 P HA -0.176 nan 4.420 nan 0.000 0.216 177 P C 1.485 178.821 177.300 0.061 0.000 1.153 177 P CA 2.168 65.310 63.100 0.070 0.000 0.858 177 P CB -0.279 31.458 31.700 0.061 0.000 0.789 178 H N -1.056 117.987 119.070 -0.045 0.000 2.321 178 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 178 H C 1.780 177.037 175.328 -0.117 0.000 1.087 178 H CA 1.967 57.943 56.048 -0.120 0.000 1.319 178 H CB -0.894 28.731 29.762 -0.229 0.000 1.379 178 H HN 0.270 nan 8.280 nan 0.000 0.501 179 H N -0.840 118.161 119.070 -0.115 0.000 2.495 179 H HA -0.011 4.545 4.556 0.000 0.000 0.287 179 H C 2.190 177.452 175.328 -0.110 0.000 1.033 179 H CA 0.798 56.746 56.048 -0.167 0.000 1.307 179 H CB 0.268 30.010 29.762 -0.033 0.000 1.401 179 H HN 0.579 nan 8.280 nan 0.000 0.555 180 E N 1.143 121.368 120.200 0.042 0.000 2.106 180 E HA -0.181 4.169 4.350 0.000 0.000 0.192 180 E C 2.227 178.813 176.600 -0.024 0.000 0.984 180 E CA 0.790 57.202 56.400 0.021 0.000 0.806 180 E CB 0.206 29.928 29.700 0.037 0.000 0.750 180 E HN 0.341 nan 8.360 nan 0.000 0.458 181 R N -1.009 119.457 120.500 -0.057 0.000 2.175 181 R HA 0.139 4.479 4.340 0.000 0.000 0.202 181 R C 0.215 176.458 176.300 -0.094 0.000 1.018 181 R CA 0.755 56.817 56.100 -0.062 0.000 1.029 181 R CB 0.436 30.714 30.300 -0.037 0.000 0.959 181 R HN 0.136 nan 8.270 nan 0.000 0.480 182 C N 1.223 120.405 119.300 -0.197 0.000 2.842 182 C HA 0.582 5.042 4.460 0.000 0.000 0.311 182 C C -0.566 174.361 174.990 -0.105 0.000 1.312 182 C CA -0.684 58.225 59.018 -0.181 0.000 1.651 182 C CB -0.344 27.218 27.740 -0.296 0.000 1.826 182 C HN 0.283 nan 8.230 nan 0.000 0.491 186 D N 2.347 122.712 120.400 -0.057 0.000 2.349 186 D HA 0.309 4.949 4.640 0.000 0.000 0.214 186 D C 1.513 177.782 176.300 -0.051 0.000 1.063 186 D CA 0.715 54.690 54.000 -0.042 0.000 0.847 186 D CB -0.156 40.628 40.800 -0.026 0.000 0.933 186 D HN 1.354 nan 8.370 nan 0.000 0.513 187 G N -0.062 108.694 108.800 -0.073 0.000 2.220 187 G HA2 -0.347 3.613 3.960 0.000 0.000 0.269 187 G HA3 -0.347 3.613 3.960 0.000 0.000 0.269 187 G C 0.745 175.591 174.900 -0.091 0.000 0.977 187 G CA 0.853 45.909 45.100 -0.074 0.000 0.634 187 G HN 0.361 nan 8.290 nan 0.000 0.539 188 L N 0.563 121.720 121.223 -0.111 0.000 2.347 188 L HA 0.705 5.045 4.340 0.000 0.000 0.196 188 L C 2.072 178.718 176.870 -0.374 0.000 1.072 188 L CA 1.490 56.263 54.840 -0.112 0.000 0.817 188 L CB -0.736 41.340 42.059 0.027 0.000 1.029 188 L HN 0.503 nan 8.230 nan 0.000 0.478 189 A N 0.451 122.919 122.820 -0.586 0.000 2.401 189 A HA 0.498 4.818 4.320 0.000 0.000 0.259 189 A C -2.236 174.911 177.584 -0.728 0.000 1.103 189 A CA -0.927 50.399 52.037 -1.185 0.000 0.789 189 A CB -0.617 17.874 19.000 -0.847 0.000 1.035 189 A HN 0.024 nan 8.150 nan 0.000 0.491 190 P HA 0.133 nan 4.420 nan 0.000 0.268 190 P C -1.813 175.306 177.300 -0.302 0.000 1.205 190 P CA -1.081 61.713 63.100 -0.510 0.000 0.771 190 P CB 0.394 31.681 31.700 -0.689 0.000 0.858 191 P HA -0.163 nan 4.420 nan 0.000 0.222 191 P C 0.653 177.945 177.300 -0.012 0.000 1.147 191 P CA 1.478 64.528 63.100 -0.083 0.000 0.790 191 P CB 0.213 31.877 31.700 -0.061 0.000 0.780 192 Q N -1.604 118.205 119.800 0.014 0.000 2.424 192 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 192 Q C 0.853 176.967 176.000 0.190 0.000 0.933 192 Q CA 0.370 56.240 55.803 0.112 0.000 0.929 192 Q CB -0.750 28.071 28.738 0.139 0.000 1.037 192 Q HN 0.555 nan 8.270 nan 0.000 0.511 193 H N 0.336 119.350 119.070 -0.093 0.000 2.767 193 H HA 0.012 4.568 4.556 0.000 0.000 0.316 193 H C 0.760 176.120 175.328 0.053 0.000 1.059 193 H CA -0.463 55.586 56.048 0.003 0.000 1.461 193 H CB 1.345 31.079 29.762 -0.047 0.000 1.475 193 H HN 0.098 nan 8.280 nan 0.000 0.531 194 L N 4.963 126.286 121.223 0.167 0.000 2.072 194 L HA 0.052 4.392 4.340 0.000 0.000 0.205 194 L C 0.462 177.357 176.870 0.041 0.000 1.079 194 L CA 1.581 56.479 54.840 0.096 0.000 0.752 194 L CB 0.158 42.265 42.059 0.080 0.000 0.906 194 L HN 0.478 nan 8.230 nan 0.000 0.436 195 I N 1.381 121.968 120.570 0.028 0.000 2.331 195 I HA 0.297 4.467 4.170 0.000 0.000 0.292 195 I C -0.037 176.172 176.117 0.154 0.000 0.998 195 I CA -0.508 60.740 61.300 -0.087 0.000 1.267 195 I CB 0.955 38.837 38.000 -0.198 0.000 1.386 195 I HN 0.245 nan 8.210 nan 0.000 0.476 196 R N 4.832 125.415 120.500 0.139 0.000 2.854 196 R HA 0.809 5.149 4.340 0.000 0.000 0.271 196 R C -1.843 174.610 176.300 0.254 0.000 0.994 196 R CA -0.824 55.460 56.100 0.306 0.000 0.945 196 R CB 1.840 32.242 30.300 0.169 0.000 1.194 196 R HN 0.293 nan 8.270 nan 0.000 0.476 197 V N 1.422 121.481 119.914 0.243 0.000 2.472 197 V HA 0.268 4.388 4.120 0.000 0.000 0.290 197 V C -0.109 176.018 176.094 0.055 0.000 1.037 197 V CA -0.536 61.797 62.300 0.054 0.000 0.908 197 V CB 1.412 33.194 31.823 -0.067 0.000 0.985 197 V HN 0.835 nan 8.190 nan 0.000 0.454 198 E N 3.146 123.357 120.200 0.019 0.000 2.204 198 E HA 0.524 4.874 4.350 0.000 0.000 0.276 198 E C 0.768 177.380 176.600 0.020 0.000 0.974 198 E CA 0.195 56.622 56.400 0.045 0.000 0.815 198 E CB 1.425 31.173 29.700 0.079 0.000 1.119 198 E HN 0.987 nan 8.360 nan 0.000 0.393 199 G N 3.749 112.558 108.800 0.016 0.000 2.198 199 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 199 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 199 G C -0.291 174.573 174.900 -0.060 0.000 1.025 199 G CA 0.472 45.562 45.100 -0.015 0.000 0.769 199 G HN 0.539 nan 8.290 nan 0.000 0.507 200 N N -0.427 118.243 118.700 -0.049 0.000 2.594 200 N HA 0.297 5.037 4.740 0.000 0.000 0.280 200 N C 1.137 176.627 175.510 -0.033 0.000 1.156 200 N CA -0.665 52.346 53.050 -0.066 0.000 0.831 200 N CB 0.881 39.305 38.487 -0.105 0.000 1.379 200 N HN 0.020 nan 8.380 nan 0.000 0.536 201 L N 2.032 123.238 121.223 -0.029 0.000 2.456 201 L HA 0.070 4.410 4.340 0.000 0.000 0.224 201 L C 1.668 178.531 176.870 -0.012 0.000 1.148 201 L CA 0.745 55.578 54.840 -0.011 0.000 0.825 201 L CB 0.067 42.117 42.059 -0.015 0.000 0.937 201 L HN 0.296 nan 8.230 nan 0.000 0.450 202 R N 0.134 120.614 120.500 -0.033 0.000 2.334 202 R HA 0.248 4.588 4.340 0.000 0.000 0.220 202 R C 0.760 177.031 176.300 -0.049 0.000 0.917 202 R CA -0.131 55.947 56.100 -0.037 0.000 1.073 202 R CB 0.129 30.400 30.300 -0.049 0.000 1.056 202 R HN 0.141 nan 8.270 nan 0.000 0.506 203 A N 2.194 124.984 122.820 -0.051 0.000 2.498 203 A HA 0.017 4.337 4.320 0.000 0.000 0.239 203 A C -0.052 177.454 177.584 -0.131 0.000 1.068 203 A CA 0.100 52.061 52.037 -0.126 0.000 0.766 203 A CB 0.243 19.167 19.000 -0.127 0.000 1.003 203 A HN 0.293 nan 8.150 nan 0.000 0.497 204 E N 1.499 121.552 120.200 -0.246 0.000 2.222 204 E HA 0.549 4.899 4.350 0.000 0.000 0.267 204 E C -1.881 174.532 176.600 -0.313 0.000 0.884 204 E CA -0.458 55.854 56.400 -0.147 0.000 0.764 204 E CB 0.990 30.646 29.700 -0.072 0.000 1.169 204 E HN 0.619 nan 8.360 nan 0.000 0.413 205 Y N 2.784 123.074 120.300 -0.017 0.000 2.377 205 Y HA 0.480 5.030 4.550 0.000 0.000 0.339 205 Y C -0.368 175.562 175.900 0.050 0.000 1.011 205 Y CA -0.931 57.166 58.100 -0.005 0.000 1.093 205 Y CB 1.739 40.068 38.460 -0.217 0.000 1.201 205 Y HN 0.457 nan 8.280 nan 0.000 0.455 206 L N 3.113 124.514 121.223 0.297 0.000 2.386 206 L HA 0.609 4.949 4.340 0.000 0.000 0.271 206 L C -1.636 175.418 176.870 0.307 0.000 0.993 206 L CA -0.523 54.455 54.840 0.230 0.000 0.819 206 L CB 1.762 43.902 42.059 0.135 0.000 1.294 206 L HN 0.498 nan 8.230 nan 0.000 0.414 207 D N 3.302 123.855 120.400 0.254 0.000 2.414 207 D HA 0.216 4.856 4.640 0.000 0.000 0.232 207 D C -0.895 175.532 176.300 0.212 0.000 1.070 207 D CA -0.051 54.127 54.000 0.296 0.000 0.839 207 D CB 1.287 42.250 40.800 0.271 0.000 1.079 207 D HN 0.495 nan 8.370 nan 0.000 0.521 208 D N 1.610 122.116 120.400 0.176 0.000 2.434 208 D HA -0.043 4.597 4.640 0.000 0.000 0.252 208 D C 1.451 177.809 176.300 0.096 0.000 1.185 208 D CA -0.026 54.027 54.000 0.089 0.000 0.886 208 D CB 0.927 41.739 40.800 0.020 0.000 1.148 208 D HN 0.456 nan 8.370 nan 0.000 0.483 209 R N 3.086 123.630 120.500 0.073 0.000 2.189 209 R HA -0.103 4.237 4.340 0.000 0.000 0.223 209 R C 0.692 176.979 176.300 -0.023 0.000 1.092 209 R CA 1.147 57.307 56.100 0.101 0.000 0.989 209 R CB -0.138 30.210 30.300 0.080 0.000 0.876 209 R HN 0.400 nan 8.270 nan 0.000 0.457 210 N N 0.059 118.648 118.700 -0.184 0.000 2.499 210 N HA -0.055 4.685 4.740 0.000 0.000 0.182 210 N C 1.252 176.315 175.510 -0.745 0.000 1.034 210 N CA 1.027 53.857 53.050 -0.366 0.000 0.882 210 N CB 0.486 38.857 38.487 -0.193 0.000 1.125 210 N HN 0.320 nan 8.380 nan 0.000 0.436 211 T N -2.238 112.002 114.554 -0.525 0.000 3.037 211 T HA 0.108 4.458 4.350 0.000 0.000 0.251 211 T C 0.337 174.797 174.700 -0.400 0.000 1.079 211 T CA 0.011 61.828 62.100 -0.471 0.000 1.067 211 T CB -0.213 68.542 68.868 -0.189 0.000 0.948 211 T HN 0.164 nan 8.240 nan 0.000 0.496 212 F N 0.137 120.100 119.950 0.022 0.000 2.825 212 F HA -0.180 4.347 4.527 0.000 0.000 0.358 212 F C 0.614 176.407 175.800 -0.011 0.000 0.639 212 F CA -0.180 57.839 58.000 0.030 0.000 1.153 212 F CB -2.382 36.627 39.000 0.015 0.000 1.610 212 F HN 0.279 nan 8.300 nan 0.000 0.305 213 R N 0.238 120.785 120.500 0.078 0.000 2.582 213 R HA 0.436 4.776 4.340 0.000 0.000 0.271 213 R C 0.171 176.508 176.300 0.063 0.000 1.078 213 R CA -0.325 55.755 56.100 -0.033 0.000 1.127 213 R CB 0.485 30.758 30.300 -0.046 0.000 1.038 213 R HN 0.386 nan 8.270 nan 0.000 0.500 214 H N -0.285 118.714 119.070 -0.119 0.000 2.472 214 H HA 0.350 4.906 4.556 0.000 0.000 0.335 214 H C -0.161 175.069 175.328 -0.163 0.000 1.136 214 H CA -0.704 55.172 56.048 -0.287 0.000 1.264 214 H CB 1.679 30.956 29.762 -0.809 0.000 1.486 214 H HN 0.651 nan 8.280 nan 0.000 0.517 215 S N 1.404 117.176 115.700 0.120 0.000 2.565 215 S HA 0.459 4.929 4.470 0.000 0.000 0.269 215 S C -1.457 173.235 174.600 0.154 0.000 1.153 215 S CA -0.935 57.328 58.200 0.105 0.000 0.835 215 S CB 1.820 65.051 63.200 0.052 0.000 1.122 215 S HN 0.439 nan 8.310 nan 0.000 0.462 216 V N 1.156 121.089 119.914 0.032 0.000 2.656 216 V HA 0.903 5.023 4.120 0.000 0.000 0.307 216 V C -1.088 174.937 176.094 -0.116 0.000 1.051 216 V CA -0.473 61.704 62.300 -0.205 0.000 0.893 216 V CB 1.478 33.108 31.823 -0.323 0.000 0.999 216 V HN 1.227 nan 8.190 nan 0.000 0.426 217 V N 7.360 127.168 119.914 -0.176 0.000 2.789 217 V HA 0.894 5.014 4.120 0.000 0.000 0.311 217 V C -0.829 175.204 176.094 -0.103 0.000 1.073 217 V CA 0.220 62.471 62.300 -0.081 0.000 0.921 217 V CB 2.238 34.032 31.823 -0.049 0.000 1.009 217 V HN 1.339 nan 8.190 nan 0.000 0.426 218 V N 3.586 123.465 119.914 -0.058 0.000 3.102 218 V HA 0.812 4.932 4.120 0.000 0.000 0.312 218 V C -2.943 173.125 176.094 -0.043 0.000 1.135 218 V CA -2.754 59.503 62.300 -0.071 0.000 1.022 218 V CB 1.872 33.639 31.823 -0.093 0.000 1.056 218 V HN 0.734 nan 8.190 nan 0.000 0.436 219 P HA 0.223 nan 4.420 nan 0.000 0.271 219 P C -1.264 176.019 177.300 -0.028 0.000 1.216 219 P CA 0.155 63.237 63.100 -0.030 0.000 0.776 219 P CB 0.063 31.733 31.700 -0.049 0.000 0.881 220 Y N 2.799 123.042 120.300 -0.095 0.000 2.425 220 Y HA 0.172 4.722 4.550 0.000 0.000 0.331 220 Y C 0.135 175.972 175.900 -0.104 0.000 1.157 220 Y CA 0.406 58.443 58.100 -0.105 0.000 1.372 220 Y CB 0.521 38.903 38.460 -0.130 0.000 1.253 220 Y HN 0.392 nan 8.280 nan 0.000 0.536 221 E N 7.772 127.388 120.200 -0.973 0.000 2.248 221 E HA 0.369 4.719 4.350 0.000 0.000 0.267 221 E C -2.643 173.353 176.600 -1.007 0.000 0.877 221 E CA -2.380 53.591 56.400 -0.715 0.000 0.759 221 E CB 1.830 31.288 29.700 -0.403 0.000 1.182 221 E HN 0.477 nan 8.360 nan 0.000 0.418 222 P HA 0.122 nan 4.420 nan 0.000 0.272 222 P C -2.523 174.614 177.300 -0.272 0.000 1.240 222 P CA -1.102 61.816 63.100 -0.303 0.000 0.791 222 P CB -0.072 31.574 31.700 -0.090 0.000 0.978 223 P HA 0.050 nan 4.420 nan 0.000 0.270 223 P C -0.163 177.042 177.300 -0.158 0.000 1.223 223 P CA 0.151 63.131 63.100 -0.201 0.000 0.785 223 P CB 0.286 31.865 31.700 -0.202 0.000 0.923 224 E N 0.211 120.321 120.200 -0.149 0.000 2.392 224 E HA 0.087 4.437 4.350 0.000 0.000 0.259 224 E C -0.105 176.438 176.600 -0.094 0.000 1.108 224 E CA -0.364 55.967 56.400 -0.114 0.000 0.916 224 E CB 0.283 29.920 29.700 -0.104 0.000 0.989 224 E HN 0.123 nan 8.360 nan 0.000 0.432 225 V N 1.395 121.266 119.914 -0.072 0.000 2.617 225 V HA 0.177 4.297 4.120 0.000 0.000 0.304 225 V C 1.555 177.616 176.094 -0.054 0.000 1.040 225 V CA 1.617 63.882 62.300 -0.057 0.000 1.149 225 V CB 0.174 31.971 31.823 -0.043 0.000 0.914 225 V HN 1.007 nan 8.190 nan 0.000 0.487 226 G N 3.545 112.316 108.800 -0.049 0.000 2.217 226 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 226 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 226 G C 0.413 175.279 174.900 -0.058 0.000 0.990 226 G CA 0.285 45.361 45.100 -0.041 0.000 0.627 226 G HN 1.083 nan 8.290 nan 0.000 0.522 227 S N -0.164 115.482 115.700 -0.091 0.000 2.565 227 S HA 0.597 5.067 4.470 0.000 0.000 0.290 227 S C 0.502 174.984 174.600 -0.197 0.000 1.150 227 S CA 0.073 58.189 58.200 -0.139 0.000 1.058 227 S CB 1.384 64.489 63.200 -0.158 0.000 1.032 227 S HN 0.108 nan 8.310 nan 0.000 0.510 228 D N 1.248 121.461 120.400 -0.310 0.000 2.369 228 D HA 0.208 4.848 4.640 0.000 0.000 0.211 228 D C 0.291 176.105 176.300 -0.810 0.000 1.077 228 D CA 0.331 54.067 54.000 -0.440 0.000 0.842 228 D CB 0.041 40.623 40.800 -0.363 0.000 0.947 228 D HN 0.616 nan 8.370 nan 0.000 0.509 229 C N -1.827 116.997 119.300 -0.794 0.000 3.171 229 C HA 0.741 5.201 4.460 0.000 0.000 0.308 229 C C -0.097 174.628 174.990 -0.441 0.000 1.334 229 C CA -0.804 57.708 59.018 -0.843 0.000 1.473 229 C CB 1.455 28.326 27.740 -1.449 0.000 1.866 229 C HN -0.061 nan 8.230 nan 0.000 0.465 230 T N 2.259 116.621 114.554 -0.319 0.000 2.767 230 T HA 0.581 4.931 4.350 0.000 0.000 0.284 230 T C 0.004 174.585 174.700 -0.198 0.000 0.973 230 T CA 0.210 62.159 62.100 -0.250 0.000 0.996 230 T CB 1.138 69.850 68.868 -0.259 0.000 0.927 230 T HN 0.858 nan 8.240 nan 0.000 0.456 231 T N 4.327 118.760 114.554 -0.202 0.000 2.795 231 T HA 0.597 4.947 4.350 0.000 0.000 0.282 231 T C -0.030 174.542 174.700 -0.214 0.000 0.980 231 T CA -0.445 61.560 62.100 -0.158 0.000 1.012 231 T CB 0.466 69.262 68.868 -0.121 0.000 0.936 231 T HN 0.402 nan 8.240 nan 0.000 0.457 232 I N 2.444 122.915 120.570 -0.165 0.000 2.474 232 I HA 0.332 4.502 4.170 0.000 0.000 0.294 232 I C -0.052 175.935 176.117 -0.215 0.000 1.005 232 I CA -0.880 60.242 61.300 -0.298 0.000 1.113 232 I CB 1.739 39.514 38.000 -0.376 0.000 1.289 232 I HN 0.622 nan 8.210 nan 0.000 0.436 233 H N 5.416 124.294 119.070 -0.320 0.000 2.556 233 H HA 0.370 4.926 4.556 -0.000 0.000 0.310 233 H C -1.267 173.898 175.328 -0.272 0.000 1.057 233 H CA -0.580 55.356 56.048 -0.188 0.000 1.264 233 H CB 1.017 30.720 29.762 -0.097 0.000 1.404 233 H HN 0.382 nan 8.280 nan 0.000 0.462 234 Y N 1.588 121.983 120.300 0.160 0.000 2.496 234 Y HA 0.258 4.808 4.550 -0.000 0.000 0.331 234 Y C 0.244 176.158 175.900 0.025 0.000 1.140 234 Y CA -0.751 57.380 58.100 0.051 0.000 1.166 234 Y CB 1.407 39.877 38.460 0.017 0.000 1.249 234 Y HN 0.597 nan 8.280 nan 0.000 0.479 235 N N 0.385 119.151 118.700 0.110 0.000 2.249 235 N HA 0.355 5.095 4.740 0.000 0.000 0.296 235 N C -2.073 173.387 175.510 -0.083 0.000 1.051 235 N CA -0.795 52.295 53.050 0.068 0.000 0.815 235 N CB 1.685 40.202 38.487 0.049 0.000 1.487 235 N HN 0.410 nan 8.380 nan 0.000 0.475 236 Y N 1.719 122.049 120.300 0.049 0.000 2.331 236 Y HA 0.279 4.829 4.550 0.000 0.000 0.338 236 Y C 0.762 176.604 175.900 -0.097 0.000 0.976 236 Y CA -0.773 57.325 58.100 -0.002 0.000 1.137 236 Y CB 1.253 39.708 38.460 -0.008 0.000 1.172 236 Y HN 0.448 nan 8.280 nan 0.000 0.478 237 M N 1.805 121.407 119.600 0.004 0.000 2.505 237 M HA 0.176 4.656 4.480 0.000 0.000 0.230 237 M C -0.499 175.616 176.300 -0.307 0.000 1.153 237 M CA 0.250 55.469 55.300 -0.134 0.000 0.997 237 M CB -0.723 31.838 32.600 -0.065 0.000 1.606 237 M HN 0.509 nan 8.290 nan 0.000 0.481 238 C N -0.454 118.709 119.300 -0.228 0.000 2.985 238 C HA 0.564 5.024 4.460 0.000 0.000 0.314 238 C C -0.479 174.433 174.990 -0.130 0.000 1.215 238 C CA -0.960 57.936 59.018 -0.205 0.000 1.414 238 C CB 1.552 29.328 27.740 0.060 0.000 1.842 238 C HN 0.396 nan 8.230 nan 0.000 0.477 239 Y N 1.294 121.618 120.300 0.040 0.000 2.300 239 Y HA 0.178 4.728 4.550 -0.000 0.000 0.328 239 Y C 1.760 177.697 175.900 0.061 0.000 1.270 239 Y CA 0.389 58.523 58.100 0.056 0.000 1.352 239 Y CB 0.853 39.367 38.460 0.091 0.000 1.286 239 Y HN 0.728 nan 8.280 nan 0.000 0.536 240 S N -0.002 115.834 115.700 0.227 0.000 2.419 240 S HA -0.174 4.296 4.470 0.000 0.000 0.233 240 S C 1.857 176.534 174.600 0.129 0.000 1.016 240 S CA 1.451 59.727 58.200 0.128 0.000 0.974 240 S CB -0.384 62.856 63.200 0.067 0.000 0.786 240 S HN 0.768 nan 8.310 nan 0.000 0.492 241 S N -0.251 115.538 115.700 0.148 0.000 2.562 241 S HA 0.079 4.549 4.470 0.000 0.000 0.221 241 S C 0.691 175.360 174.600 0.115 0.000 0.975 241 S CA -0.316 57.938 58.200 0.090 0.000 0.918 241 S CB -0.799 62.415 63.200 0.023 0.000 0.772 241 S HN 0.390 nan 8.310 nan 0.000 0.531 242 C N 2.849 122.267 119.300 0.196 0.000 2.519 242 C HA 0.125 4.585 4.460 0.000 0.000 0.402 242 C C 1.963 177.025 174.990 0.120 0.000 1.475 242 C CA -0.038 59.099 59.018 0.198 0.000 1.504 242 C CB -1.526 26.388 27.740 0.289 0.000 2.454 242 C HN 0.709 nan 8.230 nan 0.000 0.615 243 M N 3.348 122.995 119.600 0.079 0.000 2.213 243 M HA -0.063 4.417 4.480 0.000 0.000 0.263 243 M C 2.037 178.365 176.300 0.047 0.000 1.062 243 M CA 2.232 57.558 55.300 0.044 0.000 1.105 243 M CB -0.264 32.349 32.600 0.022 0.000 1.385 243 M HN 0.917 nan 8.290 nan 0.000 0.417 244 G N -0.866 107.975 108.800 0.068 0.000 2.679 244 G HA2 -0.046 3.914 3.960 0.000 0.000 0.212 244 G HA3 -0.046 3.914 3.960 0.000 0.000 0.212 244 G C 0.947 175.900 174.900 0.088 0.000 1.137 244 G CA 0.847 45.989 45.100 0.070 0.000 0.787 244 G HN 0.608 nan 8.290 nan 0.000 0.534 245 S N -1.108 114.657 115.700 0.108 0.000 3.962 245 S HA 0.211 4.681 4.470 0.000 0.000 0.175 245 S C 1.879 176.568 174.600 0.147 0.000 1.091 245 S CA 0.160 58.441 58.200 0.135 0.000 1.174 245 S CB -0.195 63.103 63.200 0.164 0.000 1.845 245 S HN -0.021 nan 8.310 nan 0.000 0.835 246 M N 1.771 121.488 119.600 0.196 0.000 2.149 246 M HA 0.036 4.516 4.480 0.000 0.000 0.261 246 M C 0.599 176.940 176.300 0.069 0.000 1.064 246 M CA 1.495 56.939 55.300 0.240 0.000 1.102 246 M CB -1.058 31.676 32.600 0.224 0.000 1.369 246 M HN 0.688 nan 8.290 nan 0.000 0.408 247 N N 1.566 120.299 118.700 0.055 0.000 2.705 247 N HA -0.234 4.506 4.740 0.000 0.000 0.255 247 N C -0.401 175.096 175.510 -0.020 0.000 1.008 247 N CA 1.213 54.265 53.050 0.005 0.000 0.742 247 N CB -0.617 37.848 38.487 -0.037 0.000 0.906 247 N HN 0.555 nan 8.380 nan 0.000 0.541 248 R N -3.212 117.298 120.500 0.017 0.000 3.922 248 R HA -0.254 4.086 4.340 0.000 0.000 0.447 248 R C -0.364 175.936 176.300 -0.001 0.000 1.035 248 R CA 1.501 57.607 56.100 0.011 0.000 1.289 248 R CB -1.449 28.851 30.300 0.000 0.000 1.906 248 R HN 0.513 nan 8.270 nan 0.000 0.540 249 R N 2.486 122.972 120.500 -0.023 0.000 2.298 249 R HA 0.208 4.548 4.340 0.000 0.000 0.310 249 R C -1.984 174.379 176.300 0.105 0.000 1.068 249 R CA -1.493 54.590 56.100 -0.028 0.000 0.957 249 R CB 0.433 30.565 30.300 -0.280 0.000 1.003 249 R HN -0.020 nan 8.270 nan 0.000 0.454 250 P HA 0.055 nan 4.420 nan 0.000 0.271 250 P C -0.449 176.906 177.300 0.091 0.000 1.218 250 P CA 0.097 63.231 63.100 0.056 0.000 0.780 250 P CB 0.673 32.386 31.700 0.021 0.000 0.901 251 I N -0.646 119.912 120.570 -0.021 0.000 2.957 251 I HA 0.635 4.805 4.170 0.000 0.000 0.310 251 I C -0.930 175.105 176.117 -0.138 0.000 1.063 251 I CA -1.625 59.614 61.300 -0.102 0.000 1.033 251 I CB 1.968 39.839 38.000 -0.215 0.000 1.230 251 I HN 0.095 nan 8.210 nan 0.000 0.447 252 L N 1.719 122.843 121.223 -0.166 0.000 2.354 252 L HA 0.589 4.929 4.340 0.000 0.000 0.269 252 L C -0.495 176.195 176.870 -0.300 0.000 1.005 252 L CA -0.613 54.099 54.840 -0.213 0.000 0.819 252 L CB 2.288 44.264 42.059 -0.137 0.000 1.311 252 L HN 0.638 nan 8.230 nan 0.000 0.423 253 T N 3.006 117.233 114.554 -0.546 0.000 2.794 253 T HA 0.602 4.952 4.350 0.000 0.000 0.280 253 T C -0.196 174.223 174.700 -0.467 0.000 0.987 253 T CA -0.226 61.537 62.100 -0.563 0.000 0.993 253 T CB 0.999 69.366 68.868 -0.835 0.000 0.939 253 T HN 0.255 nan 8.240 nan 0.000 0.449 254 I N 4.408 124.850 120.570 -0.214 0.000 2.339 254 I HA 0.399 4.569 4.170 0.000 0.000 0.290 254 I C -0.473 175.653 176.117 0.014 0.000 0.994 254 I CA -0.873 60.390 61.300 -0.062 0.000 1.191 254 I CB 1.233 39.217 38.000 -0.026 0.000 1.343 254 I HN 0.332 nan 8.210 nan 0.000 0.458 255 I N 5.688 126.346 120.570 0.148 0.000 2.362 255 I HA 0.345 4.515 4.170 0.000 0.000 0.289 255 I C 0.273 176.548 176.117 0.264 0.000 0.994 255 I CA -0.310 61.130 61.300 0.233 0.000 1.158 255 I CB 1.501 39.745 38.000 0.408 0.000 1.315 255 I HN 0.549 nan 8.210 nan 0.000 0.451 256 T N 4.783 119.412 114.554 0.125 0.000 2.863 256 T HA 0.722 5.072 4.350 0.000 0.000 0.285 256 T C -0.409 174.202 174.700 -0.148 0.000 1.009 256 T CA -0.817 61.298 62.100 0.025 0.000 0.989 256 T CB 2.063 70.954 68.868 0.037 0.000 1.004 256 T HN 0.307 nan 8.240 nan 0.000 0.455 257 L N 2.791 123.801 121.223 -0.355 0.000 2.289 257 L HA 0.586 4.926 4.340 0.000 0.000 0.285 257 L C 0.416 177.174 176.870 -0.186 0.000 1.049 257 L CA -0.618 53.980 54.840 -0.403 0.000 0.804 257 L CB 1.133 42.779 42.059 -0.688 0.000 1.195 257 L HN 0.876 nan 8.230 nan 0.000 0.428 258 E N 1.109 121.231 120.200 -0.130 0.000 2.369 258 E HA 0.415 4.765 4.350 0.000 0.000 0.270 258 E C -1.665 174.894 176.600 -0.068 0.000 0.909 258 E CA -1.025 55.336 56.400 -0.065 0.000 0.775 258 E CB 2.049 31.728 29.700 -0.035 0.000 1.270 258 E HN 0.511 nan 8.360 nan 0.000 0.445 259 D N 0.522 120.900 120.400 -0.037 0.000 2.447 259 D HA -0.005 4.635 4.640 0.000 0.000 0.265 259 D C 1.102 177.385 176.300 -0.028 0.000 1.250 259 D CA -0.109 53.869 54.000 -0.037 0.000 1.046 259 D CB 0.550 41.343 40.800 -0.012 0.000 1.095 259 D HN 0.447 nan 8.370 nan 0.000 0.555 260 S N -1.323 114.363 115.700 -0.023 0.000 2.500 260 S HA -0.124 4.346 4.470 0.000 0.000 0.239 260 S C 1.408 176.001 174.600 -0.011 0.000 0.989 260 S CA 0.733 58.923 58.200 -0.017 0.000 0.951 260 S CB -0.537 62.654 63.200 -0.015 0.000 0.759 260 S HN 0.360 nan 8.310 nan 0.000 0.523 261 S N 0.111 115.806 115.700 -0.009 0.000 2.556 261 S HA 0.495 4.965 4.470 0.000 0.000 0.216 261 S C 1.396 175.993 174.600 -0.005 0.000 0.970 261 S CA 0.253 58.450 58.200 -0.005 0.000 0.912 261 S CB 0.317 63.516 63.200 -0.002 0.000 0.790 261 S HN 1.022 nan 8.310 nan 0.000 0.504 262 G N 2.164 110.959 108.800 -0.008 0.000 2.176 262 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 262 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 262 G C -0.199 174.698 174.900 -0.004 0.000 0.986 262 G CA -0.543 44.553 45.100 -0.007 0.000 0.643 262 G HN 0.438 nan 8.290 nan 0.000 0.522 263 N N 0.386 119.086 118.700 0.001 0.000 2.492 263 N HA 0.320 5.060 4.740 0.000 0.000 0.260 263 N C 0.339 175.862 175.510 0.022 0.000 1.215 263 N CA -0.217 52.839 53.050 0.010 0.000 0.923 263 N CB 1.461 39.957 38.487 0.016 0.000 1.092 263 N HN 0.363 nan 8.380 nan 0.000 0.448 264 L N 2.553 123.796 121.223 0.034 0.000 2.462 264 L HA 0.058 4.398 4.340 0.000 0.000 0.272 264 L C 0.708 177.679 176.870 0.169 0.000 1.166 264 L CA 0.555 55.441 54.840 0.076 0.000 0.880 264 L CB 0.170 42.261 42.059 0.054 0.000 1.142 264 L HN 0.553 nan 8.230 nan 0.000 0.473 265 L N 4.551 125.860 121.223 0.143 0.000 2.717 265 L HA 0.523 4.863 4.340 0.000 0.000 0.239 265 L C 0.791 177.693 176.870 0.052 0.000 1.086 265 L CA 0.244 55.170 54.840 0.143 0.000 0.897 265 L CB 0.275 42.355 42.059 0.034 0.000 1.214 265 L HN 0.794 nan 8.230 nan 0.000 0.508 266 G N 0.207 109.048 108.800 0.067 0.000 2.579 266 G HA2 0.536 4.496 3.960 0.000 0.000 0.292 266 G HA3 0.536 4.496 3.960 0.000 0.000 0.292 266 G C -1.952 173.085 174.900 0.228 0.000 1.484 266 G CA -0.505 44.629 45.100 0.057 0.000 0.813 266 G HN -0.093 nan 8.290 nan 0.000 0.515 267 R N 0.573 121.366 120.500 0.490 0.000 2.604 267 R HA 0.586 4.926 4.340 0.000 0.000 0.270 267 R C -2.372 174.195 176.300 0.446 0.000 1.052 267 R CA -0.617 55.757 56.100 0.458 0.000 0.902 267 R CB 2.533 33.017 30.300 0.307 0.000 1.233 267 R HN 0.599 nan 8.270 nan 0.000 0.455 268 D N 0.464 121.105 120.400 0.403 0.000 2.596 268 D HA 0.546 5.186 4.640 0.000 0.000 0.262 268 D C -1.674 174.775 176.300 0.249 0.000 1.210 268 D CA 0.046 54.188 54.000 0.236 0.000 0.873 268 D CB 2.445 43.279 40.800 0.057 0.000 1.408 268 D HN 0.597 nan 8.370 nan 0.000 0.441 269 S N -0.375 115.474 115.700 0.249 0.000 2.615 269 S HA 0.862 5.332 4.470 0.000 0.000 0.269 269 S C -1.407 173.404 174.600 0.351 0.000 1.161 269 S CA -0.944 57.375 58.200 0.199 0.000 0.817 269 S CB 1.375 64.611 63.200 0.060 0.000 1.131 269 S HN 0.577 nan 8.310 nan 0.000 0.467 270 F N -1.341 118.685 119.950 0.127 0.000 2.678 270 F HA 0.755 5.282 4.527 -0.000 0.000 0.308 270 F C -0.686 175.126 175.800 0.019 0.000 1.118 270 F CA -0.995 57.069 58.000 0.107 0.000 0.959 270 F CB 1.010 40.109 39.000 0.165 0.000 1.305 270 F HN 0.835 nan 8.300 nan 0.000 0.443 271 E N 1.369 121.631 120.200 0.104 0.000 2.373 271 E HA 0.609 4.959 4.350 0.000 0.000 0.263 271 E C -1.498 175.066 176.600 -0.058 0.000 1.073 271 E CA -0.605 55.763 56.400 -0.054 0.000 0.894 271 E CB 1.483 31.137 29.700 -0.076 0.000 1.008 271 E HN 0.611 nan 8.360 nan 0.000 0.420 272 V N 4.055 123.856 119.914 -0.189 0.000 2.709 272 V HA 0.419 4.539 4.120 0.000 0.000 0.308 272 V C -0.499 175.394 176.094 -0.335 0.000 1.062 272 V CA -0.789 61.349 62.300 -0.270 0.000 0.901 272 V CB 1.826 33.406 31.823 -0.405 0.000 1.003 272 V HN 0.671 nan 8.190 nan 0.000 0.425 273 R N 3.212 123.463 120.500 -0.416 0.000 2.409 273 R HA 0.697 5.037 4.340 0.000 0.000 0.313 273 R C -1.770 174.432 176.300 -0.163 0.000 0.953 273 R CA -0.388 55.534 56.100 -0.296 0.000 0.849 273 R CB 1.831 31.894 30.300 -0.394 0.000 1.171 273 R HN 0.553 nan 8.270 nan 0.000 0.458 274 V N 5.459 125.328 119.914 -0.075 0.000 2.364 274 V HA 0.377 4.497 4.120 0.000 0.000 0.272 274 V C 0.242 176.488 176.094 0.254 0.000 1.036 274 V CA -0.444 61.873 62.300 0.028 0.000 0.880 274 V CB 0.417 32.226 31.823 -0.023 0.000 0.991 274 V HN 0.979 nan 8.190 nan 0.000 0.460 275 C N 2.526 122.008 119.300 0.303 0.000 3.318 275 C HA 0.871 5.331 4.460 0.000 0.000 0.322 275 C C 1.349 176.528 174.990 0.315 0.000 1.398 275 C CA -0.209 58.995 59.018 0.309 0.000 1.339 275 C CB 1.337 29.185 27.740 0.180 0.000 1.668 275 C HN 0.855 nan 8.230 nan 0.000 0.462 276 A N -0.625 122.285 122.820 0.149 0.000 1.968 276 A HA 0.155 4.475 4.320 0.000 0.000 0.217 276 A C 1.120 178.768 177.584 0.107 0.000 1.169 276 A CA 1.701 53.820 52.037 0.136 0.000 0.638 276 A CB -0.464 18.536 19.000 -0.000 0.000 0.812 276 A HN 1.373 nan 8.150 nan 0.000 0.446 277 C N 0.359 119.707 119.300 0.080 0.000 3.003 277 C HA 0.542 5.002 4.460 0.000 0.000 0.241 277 C C -1.761 173.263 174.990 0.056 0.000 1.224 277 C CA -1.643 57.408 59.018 0.056 0.000 1.560 277 C CB 0.118 27.872 27.740 0.023 0.000 1.768 277 C HN 0.336 nan 8.230 nan 0.000 0.440 278 P HA -0.055 nan 4.420 nan 0.000 0.216 278 P C 1.625 178.883 177.300 -0.071 0.000 1.150 278 P CA 1.896 65.054 63.100 0.097 0.000 0.837 278 P CB 0.137 31.927 31.700 0.150 0.000 0.786 279 G N -0.160 108.608 108.800 -0.053 0.000 2.421 279 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 279 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 279 G C 1.796 176.609 174.900 -0.145 0.000 1.171 279 G CA 0.700 45.739 45.100 -0.102 0.000 0.775 279 G HN 0.206 nan 8.290 nan 0.000 0.543 280 R N 0.149 120.593 120.500 -0.093 0.000 2.073 280 R HA -0.078 4.262 4.340 0.000 0.000 0.234 280 R C 2.124 178.348 176.300 -0.126 0.000 1.134 280 R CA 1.698 57.746 56.100 -0.087 0.000 0.952 280 R CB -0.244 30.031 30.300 -0.042 0.000 0.850 280 R HN 0.196 nan 8.270 nan 0.000 0.433 281 D N -0.299 120.026 120.400 -0.125 0.000 2.144 281 D HA -0.169 4.471 4.640 0.000 0.000 0.199 281 D C 1.873 177.927 176.300 -0.411 0.000 0.984 281 D CA 1.000 54.927 54.000 -0.121 0.000 0.834 281 D CB -0.161 40.691 40.800 0.086 0.000 0.955 281 D HN 0.238 nan 8.370 nan 0.000 0.465 282 R N 0.588 120.580 120.500 -0.847 0.000 2.066 282 R HA -0.033 4.307 4.340 0.000 0.000 0.232 282 R C 2.275 178.287 176.300 -0.479 0.000 1.131 282 R CA 0.926 56.317 56.100 -1.181 0.000 0.955 282 R CB 0.021 29.636 30.300 -1.141 0.000 0.851 282 R HN 0.021 nan 8.270 nan 0.000 0.432 283 R N -0.381 119.934 120.500 -0.309 0.000 2.081 283 R HA -0.097 4.243 4.340 0.000 0.000 0.235 283 R C 1.833 178.055 176.300 -0.129 0.000 1.131 283 R CA 2.098 58.092 56.100 -0.176 0.000 0.960 283 R CB -0.218 30.007 30.300 -0.124 0.000 0.856 283 R HN 0.257 nan 8.270 nan 0.000 0.436 284 T N 0.582 115.064 114.554 -0.121 0.000 2.777 284 T HA -0.098 4.252 4.350 0.000 0.000 0.266 284 T C 1.368 176.039 174.700 -0.049 0.000 1.040 284 T CA 1.355 63.414 62.100 -0.068 0.000 1.141 284 T CB -0.083 68.757 68.868 -0.047 0.000 0.868 284 T HN 0.410 nan 8.240 nan 0.000 0.444 285 E N 0.733 120.900 120.200 -0.055 0.000 2.268 285 E HA -0.097 4.253 4.350 0.000 0.000 0.195 285 E C 2.031 178.625 176.600 -0.010 0.000 0.995 285 E CA 0.770 57.174 56.400 0.006 0.000 0.836 285 E CB -0.001 29.765 29.700 0.111 0.000 0.763 285 E HN 0.605 nan 8.360 nan 0.000 0.491 286 E N 0.566 120.734 120.200 -0.054 0.000 2.385 286 E HA -0.112 4.238 4.350 0.000 0.000 0.194 286 E C 1.880 178.457 176.600 -0.038 0.000 1.013 286 E CA 0.223 56.595 56.400 -0.047 0.000 0.866 286 E CB 0.128 29.783 29.700 -0.075 0.000 0.832 286 E HN 0.329 nan 8.360 nan 0.000 0.500 287 E N 1.526 121.702 120.200 -0.040 0.000 2.160 287 E HA -0.246 4.104 4.350 0.000 0.000 0.195 287 E C 1.024 177.612 176.600 -0.020 0.000 0.991 287 E CA 1.514 57.895 56.400 -0.031 0.000 0.810 287 E CB -0.221 29.460 29.700 -0.031 0.000 0.742 287 E HN 0.191 nan 8.360 nan 0.000 0.466 288 N N 0.538 119.230 118.700 -0.015 0.000 2.463 288 N HA 0.131 4.871 4.740 0.000 0.000 0.181 288 N C 0.435 175.940 175.510 -0.008 0.000 1.078 288 N CA 0.128 53.172 53.050 -0.009 0.000 0.902 288 N CB 0.055 38.540 38.487 -0.004 0.000 0.970 288 N HN 0.108 nan 8.380 nan 0.000 0.451 289 L N 0.000 121.216 121.223 -0.011 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 289 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502