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 2ocj_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC 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 0.000 174.603 174.600 0.005 0.000 1.055 96 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 96 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 97 V N 5.201 125.115 119.914 0.000 0.000 2.777 97 V HA 0.515 4.635 4.120 0.000 0.000 0.306 97 V C -2.336 173.755 176.094 -0.005 0.000 1.112 97 V CA -1.489 60.813 62.300 0.004 0.000 0.917 97 V CB 1.834 33.665 31.823 0.014 0.000 1.018 97 V HN 0.833 nan 8.190 nan 0.000 0.426 98 P HA 0.161 nan 4.420 nan 0.000 0.266 98 P C -0.083 177.214 177.300 -0.005 0.000 1.195 98 P CA 0.261 63.353 63.100 -0.012 0.000 0.768 98 P CB 0.495 32.184 31.700 -0.019 0.000 0.838 99 S N 1.608 117.306 115.700 -0.003 0.000 2.549 99 S HA 0.022 4.492 4.470 0.000 0.000 0.283 99 S C 0.732 175.341 174.600 0.016 0.000 1.320 99 S CA -0.236 57.966 58.200 0.003 0.000 1.058 99 S CB 0.056 63.253 63.200 -0.005 0.000 0.882 99 S HN 0.576 nan 8.310 nan 0.000 0.498 100 Q N 2.913 122.726 119.800 0.022 0.000 2.155 100 Q HA 0.288 4.628 4.340 0.000 0.000 0.220 100 Q C -0.595 175.438 176.000 0.056 0.000 0.819 100 Q CA -0.494 55.330 55.803 0.035 0.000 1.032 100 Q CB 0.047 28.798 28.738 0.022 0.000 1.151 100 Q HN 0.510 nan 8.270 nan 0.000 0.487 101 K N 1.970 122.402 120.400 0.053 0.000 2.416 101 K HA 0.151 4.471 4.320 0.000 0.000 0.283 101 K C -0.372 176.301 176.600 0.121 0.000 1.037 101 K CA 0.083 56.410 56.287 0.067 0.000 0.995 101 K CB 0.744 33.264 32.500 0.034 0.000 0.938 101 K HN 0.066 nan 8.250 nan 0.000 0.475 102 T N 2.818 117.451 114.554 0.131 0.000 2.928 102 T HA -0.014 4.336 4.350 0.000 0.000 0.305 102 T C -0.707 174.148 174.700 0.259 0.000 1.035 102 T CA 0.427 62.630 62.100 0.172 0.000 1.145 102 T CB -0.026 68.917 68.868 0.126 0.000 0.963 102 T HN 0.437 nan 8.240 nan 0.000 0.545 103 Y N 1.999 122.369 120.300 0.116 0.000 2.278 103 Y HA 0.231 4.781 4.550 0.000 0.000 0.328 103 Y C 0.700 176.703 175.900 0.172 0.000 1.166 103 Y CA -0.900 57.270 58.100 0.115 0.000 1.211 103 Y CB 0.561 39.081 38.460 0.099 0.000 1.167 103 Y HN 0.677 nan 8.280 nan 0.000 0.434 104 Q N 3.989 123.740 119.800 -0.083 0.000 2.224 104 Q HA 0.188 4.528 4.340 0.000 0.000 0.203 104 Q C 1.210 177.022 176.000 -0.314 0.000 0.970 104 Q CA 1.024 56.770 55.803 -0.095 0.000 0.865 104 Q CB 0.122 28.836 28.738 -0.041 0.000 0.922 104 Q HN 1.026 nan 8.270 nan 0.000 0.445 105 G N 0.723 109.026 108.800 -0.829 0.000 2.752 105 G HA2 -0.323 3.637 3.960 0.000 0.000 0.234 105 G HA3 -0.323 3.637 3.960 0.000 0.000 0.234 105 G C 0.463 175.153 174.900 -0.349 0.000 1.367 105 G CA 0.097 44.693 45.100 -0.841 0.000 0.879 105 G HN 0.409 nan 8.290 nan 0.000 0.563 106 S N -1.419 114.070 115.700 -0.352 0.000 2.607 106 S HA 0.118 4.588 4.470 0.000 0.000 0.224 106 S C 1.305 175.576 174.600 -0.548 0.000 0.969 106 S CA 1.738 59.684 58.200 -0.424 0.000 0.927 106 S CB -0.063 62.839 63.200 -0.496 0.000 0.772 106 S HN 0.685 nan 8.310 nan 0.000 0.533 107 Y N 1.362 121.611 120.300 -0.085 0.000 2.467 107 Y HA 0.450 5.000 4.550 0.000 0.000 0.250 107 Y C 1.586 177.485 175.900 -0.002 0.000 1.155 107 Y CA -0.822 57.247 58.100 -0.052 0.000 1.249 107 Y CB -0.087 38.315 38.460 -0.097 0.000 1.146 107 Y HN 0.331 nan 8.280 nan 0.000 0.524 108 G N 1.366 110.211 108.800 0.075 0.000 2.333 108 G HA2 -0.341 3.620 3.960 0.000 0.000 0.296 108 G HA3 -0.341 3.620 3.960 0.000 0.000 0.296 108 G C -0.267 174.727 174.900 0.158 0.000 1.059 108 G CA -0.155 44.992 45.100 0.078 0.000 1.050 108 G HN 0.287 nan 8.290 nan 0.000 0.508 109 F N 1.652 121.600 119.950 -0.004 0.000 2.438 109 F HA 0.716 5.243 4.527 0.000 0.000 0.356 109 F C 0.756 176.580 175.800 0.040 0.000 1.099 109 F CA -0.826 57.186 58.000 0.020 0.000 1.185 109 F CB 0.541 39.531 39.000 -0.016 0.000 1.115 109 F HN 0.381 nan 8.300 nan 0.000 0.526 110 R N 5.483 125.654 120.500 -0.549 0.000 2.799 110 R HA 0.635 4.975 4.340 0.000 0.000 0.270 110 R C -1.593 174.390 176.300 -0.529 0.000 1.010 110 R CA -1.193 54.600 56.100 -0.513 0.000 0.916 110 R CB 1.917 32.086 30.300 -0.218 0.000 1.228 110 R HN 0.577 nan 8.270 nan 0.000 0.469 111 L N 0.239 121.224 121.223 -0.396 0.000 2.334 111 L HA 0.789 5.130 4.340 0.000 0.000 0.272 111 L C 0.335 176.938 176.870 -0.445 0.000 1.020 111 L CA -0.756 53.866 54.840 -0.363 0.000 0.812 111 L CB 2.051 43.915 42.059 -0.325 0.000 1.264 111 L HN 0.825 nan 8.230 nan 0.000 0.439 112 G N 0.801 109.255 108.800 -0.578 0.000 2.619 112 G HA2 0.783 4.743 3.960 0.000 0.000 0.296 112 G HA3 0.783 4.743 3.960 0.000 0.000 0.296 112 G C -1.699 172.600 174.900 -1.001 0.000 1.334 112 G CA -0.321 44.459 45.100 -0.533 0.000 0.934 112 G HN 0.288 nan 8.290 nan 0.000 0.476 113 F N -0.870 118.908 119.950 -0.286 0.000 2.626 113 F HA 0.515 5.043 4.527 0.000 0.000 0.311 113 F C 0.212 175.819 175.800 -0.323 0.000 1.088 113 F CA -0.973 56.839 58.000 -0.314 0.000 0.949 113 F CB 1.744 40.413 39.000 -0.552 0.000 1.322 113 F HN 0.221 nan 8.300 nan 0.000 0.461 114 L N 2.481 123.686 121.223 -0.030 0.000 2.461 114 L HA 0.162 4.502 4.340 0.000 0.000 0.272 114 L C 0.050 176.827 176.870 -0.155 0.000 1.197 114 L CA -0.353 54.406 54.840 -0.136 0.000 0.836 114 L CB 0.224 42.288 42.059 0.008 0.000 1.105 114 L HN 0.527 nan 8.230 nan 0.000 0.477 115 H N 2.243 121.394 119.070 0.135 0.000 2.820 115 H HA 0.139 4.695 4.556 0.000 0.000 0.248 115 H C 0.616 175.997 175.328 0.090 0.000 1.714 115 H CA -0.242 55.877 56.048 0.118 0.000 1.334 115 H CB 0.442 30.259 29.762 0.092 0.000 1.693 115 H HN 0.581 nan 8.280 nan 0.000 0.548 116 S N 1.036 116.825 115.700 0.148 0.000 2.470 116 S HA 0.149 4.619 4.470 0.000 0.000 0.225 116 S C 1.421 176.067 174.600 0.076 0.000 1.006 116 S CA 0.371 58.631 58.200 0.101 0.000 0.934 116 S CB 0.358 63.611 63.200 0.088 0.000 0.778 116 S HN 0.986 nan 8.310 nan 0.000 0.517 117 G N 1.294 110.138 108.800 0.072 0.000 2.760 117 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 117 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 117 G C 0.177 175.075 174.900 -0.002 0.000 1.359 117 G CA -0.063 45.056 45.100 0.032 0.000 0.861 117 G HN 0.665 nan 8.290 nan 0.000 0.541 118 T N -2.240 112.299 114.554 -0.025 0.000 3.296 118 T HA 0.736 5.086 4.350 0.000 0.000 0.285 118 T C 0.921 175.598 174.700 -0.039 0.000 1.014 118 T CA 1.301 63.368 62.100 -0.055 0.000 0.920 118 T CB 0.367 69.177 68.868 -0.096 0.000 1.143 118 T HN 2.213 nan 8.240 nan 0.000 0.522 119 A N 1.762 124.572 122.820 -0.016 0.000 2.466 119 A HA 0.355 4.675 4.320 0.000 0.000 0.238 119 A C 1.647 179.226 177.584 -0.009 0.000 1.074 119 A CA -0.209 51.822 52.037 -0.009 0.000 0.774 119 A CB 0.251 19.252 19.000 0.002 0.000 1.015 119 A HN 0.503 nan 8.150 nan 0.000 0.498 120 K N 0.775 121.171 120.400 -0.007 0.000 2.218 120 K HA -0.187 4.133 4.320 0.000 0.000 0.205 120 K C 1.865 178.469 176.600 0.007 0.000 1.046 120 K CA 2.029 58.315 56.287 -0.002 0.000 0.933 120 K CB -0.157 32.342 32.500 -0.000 0.000 0.728 120 K HN 0.858 nan 8.250 nan 0.000 0.454 121 S N 0.440 116.145 115.700 0.010 0.000 2.461 121 S HA -0.032 4.438 4.470 0.000 0.000 0.228 121 S C 1.024 175.637 174.600 0.021 0.000 1.005 121 S CA 0.205 58.414 58.200 0.016 0.000 0.942 121 S CB -0.876 62.333 63.200 0.015 0.000 0.776 121 S HN 0.212 nan 8.310 nan 0.000 0.514 122 V N 1.979 121.906 119.914 0.022 0.000 2.788 122 V HA 0.311 4.432 4.120 0.000 0.000 0.307 122 V C 1.233 177.352 176.094 0.041 0.000 1.069 122 V CA 0.471 62.790 62.300 0.032 0.000 1.173 122 V CB 0.210 32.052 31.823 0.032 0.000 0.925 122 V HN 0.515 nan 8.190 nan 0.000 0.492 123 T N -0.064 114.520 114.554 0.051 0.000 3.014 123 T HA 0.235 4.585 4.350 0.000 0.000 0.250 123 T C 0.493 175.244 174.700 0.086 0.000 1.060 123 T CA 0.564 62.701 62.100 0.061 0.000 1.040 123 T CB -0.017 68.882 68.868 0.051 0.000 0.971 123 T HN 1.063 nan 8.240 nan 0.000 0.497 124 C N 1.634 120.990 119.300 0.093 0.000 2.642 124 C HA 0.759 5.219 4.460 0.000 0.000 0.344 124 C C -0.960 174.108 174.990 0.129 0.000 1.110 124 C CA -0.135 58.959 59.018 0.126 0.000 1.298 124 C CB 0.708 28.531 27.740 0.137 0.000 1.827 124 C HN 0.476 nan 8.230 nan 0.000 0.467 125 T N 4.431 119.081 114.554 0.159 0.000 3.032 125 T HA 0.530 4.880 4.350 0.000 0.000 0.312 125 T C -1.793 173.034 174.700 0.212 0.000 1.078 125 T CA -0.194 61.996 62.100 0.149 0.000 1.028 125 T CB 1.106 70.015 68.868 0.067 0.000 1.091 125 T HN 0.746 nan 8.240 nan 0.000 0.457 126 Y N 3.563 123.876 120.300 0.022 0.000 2.342 126 Y HA 0.649 5.199 4.550 0.000 0.000 0.334 126 Y C 0.069 175.960 175.900 -0.014 0.000 1.067 126 Y CA -0.573 57.476 58.100 -0.085 0.000 1.128 126 Y CB 1.588 39.843 38.460 -0.342 0.000 1.200 126 Y HN 0.545 nan 8.280 nan 0.000 0.464 127 S N 8.137 123.457 115.700 -0.633 0.000 2.423 127 S HA 0.356 4.826 4.470 0.000 0.000 0.317 127 S C -2.051 172.062 174.600 -0.812 0.000 1.065 127 S CA -1.695 56.215 58.200 -0.483 0.000 1.111 127 S CB 0.876 64.001 63.200 -0.126 0.000 0.968 127 S HN 0.665 nan 8.310 nan 0.000 0.474 128 P HA -0.040 nan 4.420 nan 0.000 0.217 128 P C 1.373 178.591 177.300 -0.136 0.000 1.150 128 P CA 1.219 64.204 63.100 -0.191 0.000 0.832 128 P CB 0.100 31.824 31.700 0.041 0.000 0.787 129 A N -0.789 121.961 122.820 -0.117 0.000 1.933 129 A HA -0.121 4.199 4.320 0.000 0.000 0.218 129 A C 1.978 179.521 177.584 -0.067 0.000 1.175 129 A CA 1.457 53.455 52.037 -0.067 0.000 0.628 129 A CB -1.448 17.521 19.000 -0.052 0.000 0.814 129 A HN 0.164 nan 8.150 nan 0.000 0.444 130 L N -1.240 119.919 121.223 -0.106 0.000 2.640 130 L HA 0.167 4.508 4.340 0.000 0.000 0.230 130 L C 0.858 177.666 176.870 -0.104 0.000 1.123 130 L CA 0.280 55.077 54.840 -0.072 0.000 0.900 130 L CB -0.415 41.635 42.059 -0.014 0.000 1.146 130 L HN 0.640 nan 8.230 nan 0.000 0.484 131 N N 1.854 120.438 118.700 -0.194 0.000 2.716 131 N HA -0.243 4.497 4.740 0.000 0.000 0.250 131 N C -0.037 175.427 175.510 -0.077 0.000 1.033 131 N CA 0.457 53.450 53.050 -0.095 0.000 0.727 131 N CB -0.261 38.281 38.487 0.092 0.000 0.950 131 N HN 0.373 nan 8.380 nan 0.000 0.541 132 K N 1.160 121.377 120.400 -0.305 0.000 2.443 132 K HA 0.370 4.690 4.320 0.000 0.000 0.252 132 K C -0.673 175.805 176.600 -0.204 0.000 0.933 132 K CA -0.745 55.427 56.287 -0.192 0.000 0.792 132 K CB 1.401 33.756 32.500 -0.243 0.000 1.185 132 K HN 0.253 nan 8.250 nan 0.000 0.425 133 M N 4.689 124.239 119.600 -0.083 0.000 2.264 133 M HA 0.408 4.888 4.480 0.000 0.000 0.352 133 M C -1.692 174.500 176.300 -0.180 0.000 1.173 133 M CA -0.475 54.827 55.300 0.004 0.000 1.075 133 M CB 0.542 33.192 32.600 0.083 0.000 1.621 133 M HN 0.511 nan 8.290 nan 0.000 0.457 134 F N 4.879 124.812 119.950 -0.027 0.000 2.444 134 F HA 0.591 5.118 4.527 0.000 0.000 0.342 134 F C 0.018 175.815 175.800 -0.004 0.000 1.121 134 F CA -0.644 57.338 58.000 -0.029 0.000 0.997 134 F CB 1.360 40.343 39.000 -0.028 0.000 1.130 134 F HN 0.796 nan 8.300 nan 0.000 0.454 135 C N 0.906 120.275 119.300 0.114 0.000 3.241 135 C HA 0.709 5.169 4.460 0.000 0.000 0.312 135 C C -0.946 174.100 174.990 0.094 0.000 1.350 135 C CA -1.089 57.996 59.018 0.110 0.000 1.415 135 C CB 1.438 29.247 27.740 0.114 0.000 1.770 135 C HN 0.819 nan 8.230 nan 0.000 0.466 136 Q N 0.826 120.688 119.800 0.103 0.000 2.230 136 Q HA 0.503 4.843 4.340 0.000 0.000 0.248 136 Q C -0.368 175.693 176.000 0.101 0.000 0.915 136 Q CA -0.551 55.306 55.803 0.090 0.000 0.900 136 Q CB 1.795 30.580 28.738 0.078 0.000 1.229 136 Q HN 0.755 nan 8.270 nan 0.000 0.439 137 L N 1.631 122.903 121.223 0.082 0.000 2.540 137 L HA -0.008 4.332 4.340 0.000 0.000 0.276 137 L C 0.624 177.536 176.870 0.069 0.000 1.212 137 L CA 1.119 56.000 54.840 0.068 0.000 0.893 137 L CB 0.166 42.236 42.059 0.018 0.000 1.138 137 L HN 1.003 nan 8.230 nan 0.000 0.491 138 A N 2.285 125.151 122.820 0.077 0.000 3.420 138 A HA -0.220 4.100 4.320 0.000 0.000 0.269 138 A C 0.699 178.327 177.584 0.074 0.000 1.122 138 A CA 1.516 53.592 52.037 0.065 0.000 1.023 138 A CB -1.772 17.251 19.000 0.038 0.000 1.099 138 A HN 0.646 nan 8.150 nan 0.000 0.860 139 K N 0.815 121.269 120.400 0.091 0.000 2.107 139 K HA 0.457 4.777 4.320 0.000 0.000 0.251 139 K C 0.385 177.036 176.600 0.084 0.000 1.012 139 K CA 0.027 56.357 56.287 0.072 0.000 0.920 139 K CB 0.095 32.637 32.500 0.070 0.000 1.033 139 K HN 0.336 nan 8.250 nan 0.000 0.478 140 T N 1.157 115.723 114.554 0.020 0.000 2.902 140 T HA 0.042 4.392 4.350 0.000 0.000 0.301 140 T C -0.033 174.699 174.700 0.053 0.000 1.012 140 T CA 0.136 62.214 62.100 -0.038 0.000 1.151 140 T CB -0.164 68.557 68.868 -0.245 0.000 0.946 140 T HN 0.416 nan 8.240 nan 0.000 0.542 141 C N 7.226 126.620 119.300 0.156 0.000 2.521 141 C HA 0.361 4.821 4.460 0.000 0.000 0.291 141 C C -2.370 172.810 174.990 0.316 0.000 1.074 141 C CA -1.749 57.436 59.018 0.279 0.000 1.495 141 C CB 0.102 28.129 27.740 0.478 0.000 1.862 141 C HN 0.645 nan 8.230 nan 0.000 0.418 142 P HA 0.237 nan 4.420 nan 0.000 0.271 142 P C -0.632 176.791 177.300 0.204 0.000 1.220 142 P CA 0.291 63.553 63.100 0.270 0.000 0.768 142 P CB 0.677 32.496 31.700 0.199 0.000 0.848 143 V N 4.864 124.864 119.914 0.143 0.000 2.525 143 V HA 0.234 4.355 4.120 0.000 0.000 0.299 143 V C -0.087 175.945 176.094 -0.104 0.000 1.034 143 V CA -0.547 61.744 62.300 -0.015 0.000 0.863 143 V CB 1.580 33.581 31.823 0.296 0.000 0.999 143 V HN 0.455 nan 8.190 nan 0.000 0.423 144 Q N 4.770 124.411 119.800 -0.264 0.000 2.230 144 Q HA 0.698 5.038 4.340 0.000 0.000 0.253 144 Q C -1.129 174.843 176.000 -0.046 0.000 0.919 144 Q CA -0.527 55.190 55.803 -0.143 0.000 0.908 144 Q CB 2.303 31.022 28.738 -0.031 0.000 1.245 144 Q HN 0.595 nan 8.270 nan 0.000 0.437 145 L N 2.128 123.339 121.223 -0.019 0.000 2.287 145 L HA 0.486 4.826 4.340 0.000 0.000 0.287 145 L C -1.154 175.753 176.870 0.062 0.000 1.022 145 L CA -0.649 54.288 54.840 0.161 0.000 0.814 145 L CB 0.588 42.855 42.059 0.346 0.000 1.217 145 L HN 0.539 nan 8.230 nan 0.000 0.420 146 W N 3.873 125.160 121.300 -0.022 0.000 2.532 146 W HA 0.644 5.304 4.660 0.000 0.000 0.321 146 W C -0.442 176.116 176.519 0.064 0.000 1.037 146 W CA -0.732 56.613 57.345 -0.001 0.000 1.220 146 W CB 1.958 31.373 29.460 -0.074 0.000 1.361 146 W HN 0.195 nan 8.180 nan 0.000 0.468 147 V N -0.543 119.539 119.914 0.280 0.000 2.962 147 V HA 0.525 4.645 4.120 0.000 0.000 0.313 147 V C -0.078 176.127 176.094 0.185 0.000 1.099 147 V CA -0.826 61.613 62.300 0.231 0.000 0.971 147 V CB 2.535 34.458 31.823 0.167 0.000 1.028 147 V HN 0.511 nan 8.190 nan 0.000 0.430 148 D N 1.228 121.725 120.400 0.161 0.000 2.271 148 D HA 0.157 4.797 4.640 0.000 0.000 0.206 148 D C 0.590 176.961 176.300 0.118 0.000 0.967 148 D CA 1.051 55.126 54.000 0.124 0.000 0.867 148 D CB 0.636 41.490 40.800 0.090 0.000 0.960 148 D HN 0.646 nan 8.370 nan 0.000 0.509 149 S N -0.687 115.107 115.700 0.157 0.000 2.548 149 S HA 0.346 4.816 4.470 0.000 0.000 0.286 149 S C -0.387 174.305 174.600 0.153 0.000 1.098 149 S CA -0.732 57.572 58.200 0.174 0.000 0.930 149 S CB 2.499 65.835 63.200 0.227 0.000 1.070 149 S HN -0.153 nan 8.310 nan 0.000 0.480 150 T N 4.789 119.394 114.554 0.085 0.000 2.769 150 T HA 0.252 4.602 4.350 0.000 0.000 0.293 150 T C -2.212 172.369 174.700 -0.197 0.000 0.931 150 T CA -0.492 61.606 62.100 -0.004 0.000 1.139 150 T CB -0.086 68.807 68.868 0.042 0.000 0.881 150 T HN 0.284 nan 8.240 nan 0.000 0.532 151 P HA 0.192 nan 4.420 nan 0.000 0.270 151 P C -2.300 174.731 177.300 -0.448 0.000 1.223 151 P CA -1.168 61.330 63.100 -1.003 0.000 0.785 151 P CB -0.262 30.770 31.700 -1.113 0.000 0.923 152 P HA 0.083 nan 4.420 nan 0.000 0.270 152 P C -2.250 174.999 177.300 -0.085 0.000 1.227 152 P CA -0.817 62.206 63.100 -0.128 0.000 0.788 152 P CB -0.986 30.674 31.700 -0.067 0.000 0.926 153 P HA 0.057 nan 4.420 nan 0.000 0.271 153 P C 0.608 177.895 177.300 -0.021 0.000 1.216 153 P CA 0.513 63.602 63.100 -0.017 0.000 0.776 153 P CB 0.387 32.080 31.700 -0.012 0.000 0.881 154 G N 1.424 110.217 108.800 -0.012 0.000 2.157 154 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 154 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 154 G C 0.329 175.216 174.900 -0.022 0.000 0.979 154 G CA 0.133 45.224 45.100 -0.016 0.000 0.650 154 G HN 0.656 nan 8.290 nan 0.000 0.529 155 T N 1.630 116.167 114.554 -0.028 0.000 2.926 155 T HA 0.520 4.870 4.350 0.000 0.000 0.307 155 T C 0.764 175.458 174.700 -0.010 0.000 1.059 155 T CA 0.235 62.294 62.100 -0.068 0.000 1.122 155 T CB 0.722 69.475 68.868 -0.192 0.000 0.972 155 T HN 0.471 nan 8.240 nan 0.000 0.545 156 R N 0.937 121.413 120.500 -0.040 0.000 2.854 156 R HA 0.705 5.045 4.340 0.000 0.000 0.271 156 R C -1.480 174.804 176.300 -0.026 0.000 0.994 156 R CA -0.955 55.137 56.100 -0.013 0.000 0.945 156 R CB 1.819 32.107 30.300 -0.021 0.000 1.194 156 R HN 0.331 nan 8.270 nan 0.000 0.476 157 V N 1.889 121.810 119.914 0.012 0.000 2.407 157 V HA 0.448 4.568 4.120 0.000 0.000 0.291 157 V C -0.094 176.037 176.094 0.062 0.000 1.018 157 V CA -0.796 61.526 62.300 0.036 0.000 0.842 157 V CB 1.548 33.437 31.823 0.109 0.000 0.996 157 V HN 0.614 nan 8.190 nan 0.000 0.426 158 R N 3.145 123.680 120.500 0.058 0.000 2.664 158 R HA 0.869 5.210 4.340 0.000 0.000 0.286 158 R C -0.710 175.639 176.300 0.082 0.000 0.967 158 R CA -0.402 55.734 56.100 0.060 0.000 0.933 158 R CB 1.930 32.246 30.300 0.026 0.000 1.146 158 R HN 0.819 nan 8.270 nan 0.000 0.468 159 A N 4.672 127.523 122.820 0.052 0.000 2.356 159 A HA 0.626 4.946 4.320 0.000 0.000 0.310 159 A C -1.140 176.412 177.584 -0.054 0.000 1.075 159 A CA -0.748 51.265 52.037 -0.039 0.000 0.746 159 A CB 1.587 20.469 19.000 -0.197 0.000 1.221 159 A HN 0.784 nan 8.150 nan 0.000 0.443 160 M N 2.499 122.050 119.600 -0.082 0.000 2.421 160 M HA 0.680 5.160 4.480 0.000 0.000 0.287 160 M C -1.242 174.987 176.300 -0.119 0.000 1.183 160 M CA -0.479 54.773 55.300 -0.079 0.000 0.916 160 M CB 2.014 34.584 32.600 -0.050 0.000 1.701 160 M HN 0.992 nan 8.290 nan 0.000 0.470 161 A N 4.924 127.667 122.820 -0.129 0.000 2.312 161 A HA 0.897 5.218 4.320 0.000 0.000 0.326 161 A C -0.899 176.559 177.584 -0.210 0.000 1.172 161 A CA -0.738 51.198 52.037 -0.167 0.000 0.821 161 A CB 0.691 19.603 19.000 -0.147 0.000 1.166 161 A HN 0.944 nan 8.150 nan 0.000 0.493 162 I N -2.003 118.433 120.570 -0.224 0.000 2.994 162 I HA 0.604 4.774 4.170 0.000 0.000 0.306 162 I C -1.360 174.615 176.117 -0.237 0.000 1.195 162 I CA -1.127 60.045 61.300 -0.213 0.000 1.001 162 I CB 1.710 39.657 38.000 -0.087 0.000 1.244 162 I HN 0.605 nan 8.210 nan 0.000 0.437 163 Y N 2.281 122.578 120.300 -0.006 0.000 2.346 163 Y HA 0.201 4.751 4.550 0.000 0.000 0.330 163 Y C 1.512 177.420 175.900 0.014 0.000 1.178 163 Y CA 0.028 58.138 58.100 0.017 0.000 1.331 163 Y CB 1.306 39.807 38.460 0.068 0.000 1.253 163 Y HN 0.633 nan 8.280 nan 0.000 0.529 164 K N 1.691 122.197 120.400 0.177 0.000 2.103 164 K HA -0.093 4.227 4.320 0.000 0.000 0.204 164 K C -0.167 176.477 176.600 0.073 0.000 1.052 164 K CA 0.839 57.176 56.287 0.084 0.000 0.945 164 K CB 0.157 32.685 32.500 0.047 0.000 0.722 164 K HN 0.722 nan 8.250 nan 0.000 0.443 165 Q N 0.635 120.488 119.800 0.089 0.000 2.314 165 Q HA 0.007 4.347 4.340 0.000 0.000 0.258 165 Q C 1.079 177.075 176.000 -0.006 0.000 0.954 165 Q CA -0.071 55.734 55.803 0.004 0.000 0.890 165 Q CB 1.584 30.278 28.738 -0.073 0.000 1.210 165 Q HN 0.268 nan 8.270 nan 0.000 0.410 166 S N 1.971 117.652 115.700 -0.032 0.000 2.400 166 S HA -0.239 4.231 4.470 0.000 0.000 0.232 166 S C 1.519 176.092 174.600 -0.045 0.000 1.025 166 S CA 1.358 59.545 58.200 -0.022 0.000 0.993 166 S CB -0.108 63.077 63.200 -0.025 0.000 0.808 166 S HN 0.774 nan 8.310 nan 0.000 0.478 167 Q N 0.821 120.535 119.800 -0.144 0.000 2.515 167 Q HA -0.019 4.321 4.340 0.000 0.000 0.212 167 Q C 0.448 176.365 176.000 -0.138 0.000 0.970 167 Q CA 1.235 56.924 55.803 -0.189 0.000 0.941 167 Q CB -0.810 27.745 28.738 -0.305 0.000 0.998 167 Q HN 0.921 nan 8.270 nan 0.000 0.518 168 H N -1.319 117.734 119.070 -0.029 0.000 3.398 168 H HA 0.330 4.886 4.556 0.000 0.000 0.260 168 H C 1.524 176.902 175.328 0.084 0.000 1.189 168 H CA -0.279 55.733 56.048 -0.060 0.000 1.145 168 H CB 0.571 30.192 29.762 -0.235 0.000 1.599 168 H HN 0.034 nan 8.280 nan 0.000 0.615 169 M N 0.840 120.555 119.600 0.191 0.000 2.267 169 M HA -0.126 4.354 4.480 0.000 0.000 0.263 169 M C 2.148 178.529 176.300 0.135 0.000 1.063 169 M CA 1.875 57.273 55.300 0.163 0.000 1.090 169 M CB -0.267 32.386 32.600 0.087 0.000 1.392 169 M HN 0.327 nan 8.290 nan 0.000 0.422 170 T N -2.897 111.727 114.554 0.117 0.000 3.088 170 T HA 0.010 4.360 4.350 0.000 0.000 0.259 170 T C 0.594 175.359 174.700 0.109 0.000 1.122 170 T CA 0.059 62.214 62.100 0.091 0.000 1.095 170 T CB -0.110 68.799 68.868 0.070 0.000 0.930 170 T HN 0.379 nan 8.240 nan 0.000 0.508 171 E N 1.443 121.736 120.200 0.156 0.000 2.289 171 E HA 0.348 4.698 4.350 0.000 0.000 0.278 171 E C -0.782 175.931 176.600 0.189 0.000 1.032 171 E CA -0.583 55.913 56.400 0.160 0.000 0.854 171 E CB 1.080 30.854 29.700 0.122 0.000 1.046 171 E HN 0.106 nan 8.360 nan 0.000 0.409 172 V N 5.105 125.069 119.914 0.084 0.000 2.521 172 V HA -0.011 4.109 4.120 0.000 0.000 0.286 172 V C 0.171 176.234 176.094 -0.051 0.000 1.034 172 V CA -0.279 62.000 62.300 -0.036 0.000 1.045 172 V CB 1.111 32.866 31.823 -0.114 0.000 0.974 172 V HN 0.474 nan 8.190 nan 0.000 0.480 173 V N 7.911 127.700 119.914 -0.209 0.000 2.470 173 V HA 0.397 4.517 4.120 0.000 0.000 0.276 173 V C 0.482 176.483 176.094 -0.154 0.000 1.040 173 V CA -0.037 62.092 62.300 -0.285 0.000 1.008 173 V CB 0.331 31.843 31.823 -0.519 0.000 0.990 173 V HN 1.062 nan 8.190 nan 0.000 0.477 174 R N 4.048 124.537 120.500 -0.018 0.000 2.817 174 R HA 0.693 5.033 4.340 0.000 0.000 0.268 174 R C -0.752 175.616 176.300 0.112 0.000 1.027 174 R CA -1.220 54.932 56.100 0.087 0.000 0.928 174 R CB 1.755 32.130 30.300 0.125 0.000 1.228 174 R HN 0.434 nan 8.270 nan 0.000 0.469 175 R N 0.280 120.862 120.500 0.137 0.000 2.738 175 R HA 0.175 4.515 4.340 0.000 0.000 0.268 175 R C 0.397 176.781 176.300 0.140 0.000 1.062 175 R CA -0.166 56.014 56.100 0.134 0.000 1.158 175 R CB 0.257 30.634 30.300 0.128 0.000 1.046 175 R HN 0.799 nan 8.270 nan 0.000 0.493 176 C N 0.764 120.167 119.300 0.171 0.000 2.649 176 C HA 0.247 4.707 4.460 0.000 0.000 0.377 176 C C -1.174 173.888 174.990 0.121 0.000 1.321 176 C CA -1.620 57.485 59.018 0.146 0.000 2.368 176 C CB 0.604 28.447 27.740 0.172 0.000 2.597 176 C HN 0.606 nan 8.230 nan 0.000 0.678 177 P HA -0.201 nan 4.420 nan 0.000 0.216 177 P C 1.485 178.828 177.300 0.072 0.000 1.154 177 P CA 2.374 65.516 63.100 0.071 0.000 0.865 177 P CB -0.298 31.437 31.700 0.057 0.000 0.789 178 H N -1.049 118.003 119.070 -0.029 0.000 2.293 178 H HA -0.161 4.395 4.556 0.000 0.000 0.300 178 H C 1.883 177.143 175.328 -0.114 0.000 1.082 178 H CA 2.041 58.026 56.048 -0.105 0.000 1.308 178 H CB -0.989 28.652 29.762 -0.202 0.000 1.375 178 H HN 0.249 nan 8.280 nan 0.000 0.495 179 H N -0.643 118.297 119.070 -0.216 0.000 2.428 179 H HA -0.023 4.534 4.556 0.000 0.000 0.296 179 H C 2.294 177.542 175.328 -0.133 0.000 1.062 179 H CA 0.979 56.872 56.048 -0.257 0.000 1.350 179 H CB 0.168 29.879 29.762 -0.084 0.000 1.403 179 H HN 0.578 nan 8.280 nan 0.000 0.533 180 E N 1.280 121.509 120.200 0.049 0.000 2.118 180 E HA -0.213 4.137 4.350 0.000 0.000 0.195 180 E C 1.991 178.584 176.600 -0.011 0.000 0.992 180 E CA 0.883 57.302 56.400 0.032 0.000 0.804 180 E CB 0.087 29.815 29.700 0.047 0.000 0.741 180 E HN 0.316 nan 8.360 nan 0.000 0.458 181 R N -0.377 120.101 120.500 -0.036 0.000 2.317 181 R HA 0.137 4.477 4.340 0.000 0.000 0.208 181 R C -0.204 176.055 176.300 -0.068 0.000 0.914 181 R CA -0.334 55.743 56.100 -0.039 0.000 1.060 181 R CB 0.012 30.304 30.300 -0.014 0.000 1.015 181 R HN 0.132 nan 8.270 nan 0.000 0.498 182 C N 0.523 119.752 119.300 -0.118 0.000 2.652 182 C HA 0.138 4.598 4.460 0.000 0.000 0.412 182 C C 0.845 175.807 174.990 -0.048 0.000 1.294 182 C CA -0.071 58.876 59.018 -0.118 0.000 2.127 182 C CB 1.086 28.740 27.740 -0.142 0.000 2.691 182 C HN 0.388 nan 8.230 nan 0.000 0.615 183 S N 1.955 117.638 115.700 -0.029 0.000 3.812 183 S HA 0.100 4.570 4.470 0.000 0.000 0.195 183 S C 0.358 174.953 174.600 -0.009 0.000 1.460 183 S CA -0.158 58.032 58.200 -0.016 0.000 1.052 183 S CB -0.537 62.659 63.200 -0.008 0.000 1.385 183 S HN 0.882 nan 8.310 nan 0.000 0.490 184 D N -0.739 119.654 120.400 -0.011 0.000 2.535 184 D HA 0.100 4.740 4.640 0.000 0.000 0.229 184 D C 0.430 176.719 176.300 -0.019 0.000 1.238 184 D CA -0.334 53.664 54.000 -0.004 0.000 0.824 184 D CB 0.001 40.808 40.800 0.011 0.000 1.045 184 D HN 0.217 nan 8.370 nan 0.000 0.500 185 S N 0.920 116.600 115.700 -0.033 0.000 2.552 185 S HA 0.036 4.506 4.470 0.000 0.000 0.289 185 S C 0.840 175.414 174.600 -0.044 0.000 1.304 185 S CA 0.033 58.201 58.200 -0.053 0.000 1.063 185 S CB 0.567 63.731 63.200 -0.060 0.000 0.848 185 S HN 0.353 nan 8.310 nan 0.000 0.499 186 D N 2.552 122.919 120.400 -0.055 0.000 2.369 186 D HA 0.197 4.837 4.640 0.000 0.000 0.211 186 D C 1.302 177.579 176.300 -0.039 0.000 1.077 186 D CA 0.642 54.621 54.000 -0.034 0.000 0.842 186 D CB -0.489 40.300 40.800 -0.019 0.000 0.947 186 D HN 0.898 nan 8.370 nan 0.000 0.509 187 G N 0.461 109.225 108.800 -0.061 0.000 2.225 187 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 187 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 187 G C 0.882 175.741 174.900 -0.068 0.000 0.988 187 G CA 0.522 45.588 45.100 -0.056 0.000 0.625 187 G HN 0.416 nan 8.290 nan 0.000 0.527 188 L N -0.090 121.082 121.223 -0.085 0.000 2.547 188 L HA 0.596 4.937 4.340 0.000 0.000 0.218 188 L C 1.780 178.463 176.870 -0.311 0.000 1.048 188 L CA 0.605 55.400 54.840 -0.076 0.000 0.859 188 L CB -0.093 42.005 42.059 0.064 0.000 1.128 188 L HN 0.391 nan 8.230 nan 0.000 0.483 189 A N 1.049 123.558 122.820 -0.518 0.000 2.354 189 A HA 0.501 4.821 4.320 0.000 0.000 0.269 189 A C -2.338 174.828 177.584 -0.697 0.000 1.109 189 A CA -1.007 50.377 52.037 -1.088 0.000 0.800 189 A CB -0.309 18.213 19.000 -0.797 0.000 1.045 189 A HN -0.067 nan 8.150 nan 0.000 0.489 190 P HA 0.219 nan 4.420 nan 0.000 0.271 190 P C -1.987 175.119 177.300 -0.322 0.000 1.218 190 P CA -1.104 61.681 63.100 -0.524 0.000 0.780 190 P CB 0.320 31.578 31.700 -0.737 0.000 0.901 191 P HA -0.147 nan 4.420 nan 0.000 0.219 191 P C 0.975 178.262 177.300 -0.022 0.000 1.146 191 P CA 1.519 64.566 63.100 -0.089 0.000 0.808 191 P CB -0.051 31.612 31.700 -0.062 0.000 0.779 192 Q N -2.049 117.751 119.800 0.001 0.000 2.432 192 Q HA -0.021 4.319 4.340 0.000 0.000 0.205 192 Q C 0.439 176.538 176.000 0.165 0.000 0.945 192 Q CA 0.215 56.073 55.803 0.092 0.000 0.924 192 Q CB -0.253 28.557 28.738 0.120 0.000 1.016 192 Q HN 0.546 nan 8.270 nan 0.000 0.503 193 H N 0.799 119.803 119.070 -0.110 0.000 2.767 193 H HA -0.013 4.544 4.556 0.000 0.000 0.316 193 H C 0.896 176.246 175.328 0.038 0.000 1.059 193 H CA -0.516 55.523 56.048 -0.015 0.000 1.461 193 H CB 1.491 31.215 29.762 -0.063 0.000 1.475 193 H HN 0.097 nan 8.280 nan 0.000 0.531 194 L N 5.113 126.420 121.223 0.140 0.000 2.044 194 L HA 0.066 4.406 4.340 0.000 0.000 0.205 194 L C 0.506 177.398 176.870 0.038 0.000 1.075 194 L CA 1.532 56.424 54.840 0.086 0.000 0.747 194 L CB 0.179 42.282 42.059 0.073 0.000 0.903 194 L HN 0.480 nan 8.230 nan 0.000 0.435 195 I N 1.055 121.638 120.570 0.021 0.000 2.331 195 I HA 0.294 4.464 4.170 0.000 0.000 0.292 195 I C -0.021 176.196 176.117 0.167 0.000 0.998 195 I CA -0.323 60.926 61.300 -0.084 0.000 1.267 195 I CB 0.925 38.811 38.000 -0.189 0.000 1.386 195 I HN 0.136 nan 8.210 nan 0.000 0.476 196 R N 4.305 124.893 120.500 0.147 0.000 2.854 196 R HA 0.779 5.119 4.340 0.000 0.000 0.271 196 R C -1.354 175.091 176.300 0.242 0.000 0.994 196 R CA -0.985 55.299 56.100 0.307 0.000 0.945 196 R CB 2.808 33.224 30.300 0.194 0.000 1.194 196 R HN 0.295 nan 8.270 nan 0.000 0.476 197 V N 1.967 122.000 119.914 0.200 0.000 2.495 197 V HA 0.224 4.345 4.120 0.000 0.000 0.298 197 V C -0.228 175.895 176.094 0.050 0.000 1.031 197 V CA -0.670 61.646 62.300 0.028 0.000 0.871 197 V CB 1.610 33.372 31.823 -0.102 0.000 0.988 197 V HN 0.813 nan 8.190 nan 0.000 0.432 198 E N 2.847 123.066 120.200 0.033 0.000 2.222 198 E HA 0.687 5.037 4.350 0.000 0.000 0.267 198 E C 0.723 177.341 176.600 0.030 0.000 0.963 198 E CA -0.332 56.099 56.400 0.050 0.000 0.837 198 E CB 1.589 31.328 29.700 0.066 0.000 1.183 198 E HN 0.971 nan 8.360 nan 0.000 0.403 199 G N 1.645 110.461 108.800 0.026 0.000 2.198 199 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 199 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 199 G C -0.399 174.479 174.900 -0.038 0.000 1.025 199 G CA 0.382 45.485 45.100 0.005 0.000 0.769 199 G HN 0.592 nan 8.290 nan 0.000 0.507 200 N N -0.516 118.163 118.700 -0.036 0.000 2.581 200 N HA 0.374 5.115 4.740 0.000 0.000 0.279 200 N C 0.951 176.442 175.510 -0.031 0.000 1.124 200 N CA -0.725 52.291 53.050 -0.056 0.000 0.833 200 N CB 1.050 39.482 38.487 -0.092 0.000 1.338 200 N HN -0.072 nan 8.380 nan 0.000 0.533 201 L N 2.620 123.827 121.223 -0.027 0.000 2.551 201 L HA 0.142 4.482 4.340 0.000 0.000 0.228 201 L C 1.792 178.653 176.870 -0.016 0.000 1.153 201 L CA 0.936 55.768 54.840 -0.013 0.000 0.851 201 L CB -0.085 41.965 42.059 -0.015 0.000 0.959 201 L HN 0.374 nan 8.230 nan 0.000 0.451 202 R N -1.270 119.209 120.500 -0.034 0.000 2.427 202 R HA 0.204 4.544 4.340 0.000 0.000 0.262 202 R C 0.302 176.573 176.300 -0.048 0.000 0.943 202 R CA -0.240 55.838 56.100 -0.037 0.000 1.081 202 R CB 0.379 30.650 30.300 -0.048 0.000 1.166 202 R HN 0.091 nan 8.270 nan 0.000 0.534 203 V N 1.791 121.675 119.914 -0.050 0.000 2.872 203 V HA -0.005 4.115 4.120 0.000 0.000 0.307 203 V C -0.056 175.975 176.094 -0.105 0.000 1.072 203 V CA 0.333 62.569 62.300 -0.107 0.000 1.148 203 V CB 1.216 32.977 31.823 -0.103 0.000 0.954 203 V HN 0.292 nan 8.190 nan 0.000 0.490 204 E N 4.634 124.704 120.200 -0.217 0.000 2.256 204 E HA 0.426 4.776 4.350 0.000 0.000 0.268 204 E C -2.021 174.410 176.600 -0.281 0.000 0.877 204 E CA -0.684 55.637 56.400 -0.131 0.000 0.757 204 E CB 1.660 31.323 29.700 -0.062 0.000 1.183 204 E HN 0.701 nan 8.360 nan 0.000 0.418 205 Y N 2.483 122.778 120.300 -0.007 0.000 2.446 205 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 205 Y C -0.386 175.543 175.900 0.048 0.000 1.055 205 Y CA -0.876 57.229 58.100 0.008 0.000 1.101 205 Y CB 1.745 40.101 38.460 -0.173 0.000 1.221 205 Y HN 0.464 nan 8.280 nan 0.000 0.460 206 L N 2.648 124.054 121.223 0.304 0.000 2.408 206 L HA 0.586 4.926 4.340 0.000 0.000 0.268 206 L C -1.677 175.386 176.870 0.322 0.000 0.986 206 L CA -0.518 54.462 54.840 0.234 0.000 0.820 206 L CB 1.869 44.013 42.059 0.141 0.000 1.303 206 L HN 0.507 nan 8.230 nan 0.000 0.411 207 D N 3.373 123.928 120.400 0.258 0.000 2.460 207 D HA 0.202 4.842 4.640 0.000 0.000 0.232 207 D C -0.822 175.602 176.300 0.208 0.000 1.079 207 D CA -0.039 54.146 54.000 0.309 0.000 0.864 207 D CB 1.129 42.089 40.800 0.267 0.000 1.048 207 D HN 0.515 nan 8.370 nan 0.000 0.523 208 D N 1.458 121.956 120.400 0.164 0.000 2.487 208 D HA -0.061 4.579 4.640 0.000 0.000 0.243 208 D C 1.362 177.673 176.300 0.019 0.000 1.154 208 D CA 0.053 54.086 54.000 0.055 0.000 0.876 208 D CB 0.964 41.757 40.800 -0.012 0.000 1.161 208 D HN 0.451 nan 8.370 nan 0.000 0.478 209 R N 2.899 123.397 120.500 -0.004 0.000 2.280 209 R HA -0.053 4.287 4.340 0.000 0.000 0.207 209 R C 0.664 176.850 176.300 -0.190 0.000 1.043 209 R CA 1.034 57.128 56.100 -0.010 0.000 1.006 209 R CB -0.023 30.287 30.300 0.018 0.000 0.885 209 R HN 0.392 nan 8.270 nan 0.000 0.467 210 N N -0.185 118.327 118.700 -0.312 0.000 2.606 210 N HA -0.044 4.696 4.740 0.000 0.000 0.208 210 N C 1.044 176.101 175.510 -0.755 0.000 1.046 210 N CA 0.848 53.632 53.050 -0.444 0.000 0.891 210 N CB 0.584 38.937 38.487 -0.223 0.000 1.344 210 N HN 0.272 nan 8.380 nan 0.000 0.437 211 T N -2.163 112.082 114.554 -0.516 0.000 3.057 211 T HA 0.162 4.512 4.350 0.000 0.000 0.254 211 T C 0.614 175.132 174.700 -0.304 0.000 1.094 211 T CA 0.105 61.971 62.100 -0.390 0.000 1.088 211 T CB -0.429 68.346 68.868 -0.155 0.000 0.934 211 T HN 0.327 nan 8.240 nan 0.000 0.497 212 F N -0.656 119.303 119.950 0.015 0.000 2.748 212 F HA -0.188 4.339 4.527 0.000 0.000 0.370 212 F C 0.731 176.503 175.800 -0.048 0.000 0.620 212 F CA -0.239 57.771 58.000 0.017 0.000 1.233 212 F CB -1.663 37.338 39.000 0.002 0.000 1.708 212 F HN 0.129 nan 8.300 nan 0.000 0.298 213 R N 1.145 121.673 120.500 0.046 0.000 2.643 213 R HA 0.307 4.647 4.340 0.000 0.000 0.270 213 R C 0.030 176.338 176.300 0.013 0.000 1.061 213 R CA 0.167 56.224 56.100 -0.071 0.000 1.107 213 R CB 0.233 30.501 30.300 -0.052 0.000 0.999 213 R HN 0.043 nan 8.270 nan 0.000 0.460 214 H N -0.225 118.774 119.070 -0.120 0.000 2.472 214 H HA 0.553 5.110 4.556 0.000 0.000 0.335 214 H C -0.164 175.061 175.328 -0.171 0.000 1.136 214 H CA -0.732 55.143 56.048 -0.288 0.000 1.264 214 H CB 1.628 30.857 29.762 -0.888 0.000 1.486 214 H HN 0.682 nan 8.280 nan 0.000 0.517 215 S N 0.589 116.359 115.700 0.116 0.000 2.565 215 S HA 0.511 4.981 4.470 0.000 0.000 0.269 215 S C -1.198 173.501 174.600 0.167 0.000 1.153 215 S CA -0.893 57.368 58.200 0.103 0.000 0.835 215 S CB 1.791 65.025 63.200 0.056 0.000 1.122 215 S HN 0.454 nan 8.310 nan 0.000 0.462 216 V N 1.398 121.344 119.914 0.054 0.000 2.588 216 V HA 0.899 5.019 4.120 0.000 0.000 0.304 216 V C -1.053 174.983 176.094 -0.097 0.000 1.042 216 V CA -0.436 61.774 62.300 -0.149 0.000 0.877 216 V CB 1.430 33.112 31.823 -0.235 0.000 0.996 216 V HN 1.211 nan 8.190 nan 0.000 0.425 217 V N 7.279 127.096 119.914 -0.162 0.000 2.876 217 V HA 0.915 5.035 4.120 0.000 0.000 0.312 217 V C -0.854 175.179 176.094 -0.103 0.000 1.085 217 V CA 0.232 62.486 62.300 -0.076 0.000 0.945 217 V CB 2.324 34.122 31.823 -0.042 0.000 1.017 217 V HN 1.376 nan 8.190 nan 0.000 0.428 218 V N 3.185 123.065 119.914 -0.058 0.000 3.078 218 V HA 0.797 4.917 4.120 0.000 0.000 0.311 218 V C -2.984 173.085 176.094 -0.042 0.000 1.138 218 V CA -2.672 59.586 62.300 -0.071 0.000 1.007 218 V CB 1.868 33.634 31.823 -0.095 0.000 1.045 218 V HN 0.737 nan 8.190 nan 0.000 0.432 219 P HA 0.228 nan 4.420 nan 0.000 0.271 219 P C -1.299 175.981 177.300 -0.033 0.000 1.216 219 P CA 0.169 63.249 63.100 -0.033 0.000 0.776 219 P CB 0.065 31.733 31.700 -0.053 0.000 0.881 220 Y N 3.116 123.356 120.300 -0.101 0.000 2.359 220 Y HA 0.221 4.772 4.550 0.000 0.000 0.330 220 Y C 0.078 175.913 175.900 -0.109 0.000 1.143 220 Y CA 0.405 58.438 58.100 -0.111 0.000 1.318 220 Y CB 0.581 38.957 38.460 -0.140 0.000 1.234 220 Y HN 0.315 nan 8.280 nan 0.000 0.522 221 E N 7.600 127.191 120.200 -1.016 0.000 2.248 221 E HA 0.337 4.687 4.350 0.000 0.000 0.267 221 E C -2.682 173.308 176.600 -1.017 0.000 0.877 221 E CA -2.257 53.688 56.400 -0.757 0.000 0.759 221 E CB 1.765 31.217 29.700 -0.414 0.000 1.182 221 E HN 0.520 nan 8.360 nan 0.000 0.418 222 P HA 0.153 nan 4.420 nan 0.000 0.271 222 P C -2.431 174.702 177.300 -0.278 0.000 1.233 222 P CA -0.978 61.930 63.100 -0.320 0.000 0.789 222 P CB -0.220 31.415 31.700 -0.108 0.000 0.951 223 P HA 0.012 nan 4.420 nan 0.000 0.268 223 P C -0.184 177.017 177.300 -0.165 0.000 1.208 223 P CA 0.314 63.292 63.100 -0.204 0.000 0.777 223 P CB 0.238 31.819 31.700 -0.198 0.000 0.875 224 E N 0.686 120.790 120.200 -0.160 0.000 2.415 224 E HA 0.011 4.361 4.350 0.000 0.000 0.262 224 E C 0.092 176.632 176.600 -0.099 0.000 1.038 224 E CA -0.291 56.035 56.400 -0.124 0.000 0.921 224 E CB 0.356 29.988 29.700 -0.114 0.000 0.950 224 E HN 0.173 nan 8.360 nan 0.000 0.438 225 V N 2.641 122.508 119.914 -0.078 0.000 2.583 225 V HA 0.127 4.247 4.120 0.000 0.000 0.302 225 V C 1.253 177.313 176.094 -0.056 0.000 1.033 225 V CA 1.993 64.257 62.300 -0.060 0.000 1.194 225 V CB -0.529 31.266 31.823 -0.048 0.000 0.879 225 V HN 0.927 nan 8.190 nan 0.000 0.482 226 G N 3.610 112.380 108.800 -0.051 0.000 2.157 226 G HA2 -0.214 3.746 3.960 0.000 0.000 0.239 226 G HA3 -0.214 3.746 3.960 0.000 0.000 0.239 226 G C 0.288 175.154 174.900 -0.057 0.000 0.982 226 G CA 0.419 45.494 45.100 -0.043 0.000 0.650 226 G HN 1.563 nan 8.290 nan 0.000 0.527 227 S N -0.891 114.757 115.700 -0.086 0.000 2.621 227 S HA 0.656 5.126 4.470 0.000 0.000 0.302 227 S C 0.461 174.961 174.600 -0.167 0.000 1.093 227 S CA 0.034 58.158 58.200 -0.127 0.000 1.017 227 S CB 1.557 64.663 63.200 -0.156 0.000 1.077 227 S HN 0.060 nan 8.310 nan 0.000 0.517 228 D N 0.784 121.030 120.400 -0.256 0.000 2.379 228 D HA 0.215 4.855 4.640 0.000 0.000 0.208 228 D C 0.445 176.319 176.300 -0.710 0.000 1.065 228 D CA 0.381 54.170 54.000 -0.352 0.000 0.848 228 D CB 0.158 40.812 40.800 -0.243 0.000 0.949 228 D HN 0.626 nan 8.370 nan 0.000 0.509 229 C N -1.559 117.299 119.300 -0.736 0.000 3.291 229 C HA 0.737 5.197 4.460 0.000 0.000 0.316 229 C C -0.318 174.392 174.990 -0.466 0.000 1.391 229 C CA -0.742 57.767 59.018 -0.849 0.000 1.394 229 C CB 1.483 28.266 27.740 -1.595 0.000 1.744 229 C HN -0.046 nan 8.230 nan 0.000 0.461 230 T N 2.180 116.524 114.554 -0.351 0.000 2.758 230 T HA 0.595 4.945 4.350 0.000 0.000 0.285 230 T C -0.096 174.469 174.700 -0.226 0.000 0.981 230 T CA 0.105 62.047 62.100 -0.264 0.000 0.965 230 T CB 1.185 69.910 68.868 -0.238 0.000 0.927 230 T HN 0.859 nan 8.240 nan 0.000 0.448 231 T N 4.274 118.684 114.554 -0.240 0.000 2.829 231 T HA 0.595 4.945 4.350 0.000 0.000 0.282 231 T C 0.017 174.543 174.700 -0.291 0.000 0.990 231 T CA -0.487 61.480 62.100 -0.222 0.000 1.028 231 T CB 0.521 69.266 68.868 -0.205 0.000 0.951 231 T HN 0.417 nan 8.240 nan 0.000 0.460 232 I N 2.940 123.365 120.570 -0.242 0.000 2.474 232 I HA 0.299 4.469 4.170 0.000 0.000 0.294 232 I C -0.450 175.483 176.117 -0.307 0.000 1.005 232 I CA -1.033 60.046 61.300 -0.368 0.000 1.113 232 I CB 1.552 39.300 38.000 -0.420 0.000 1.289 232 I HN 0.524 nan 8.210 nan 0.000 0.436 233 H N 5.861 124.744 119.070 -0.311 0.000 2.640 233 H HA 0.360 4.916 4.556 0.000 0.000 0.297 233 H C -1.017 174.172 175.328 -0.232 0.000 1.073 233 H CA -0.366 55.577 56.048 -0.175 0.000 1.305 233 H CB 0.353 30.063 29.762 -0.086 0.000 1.404 233 H HN 0.296 nan 8.280 nan 0.000 0.459 234 Y N 1.448 121.861 120.300 0.188 0.000 2.453 234 Y HA 0.281 4.831 4.550 0.000 0.000 0.326 234 Y C 0.696 176.629 175.900 0.054 0.000 1.186 234 Y CA -0.501 57.644 58.100 0.076 0.000 1.200 234 Y CB 1.304 39.803 38.460 0.064 0.000 1.247 234 Y HN 0.507 nan 8.280 nan 0.000 0.482 235 N N 0.806 119.579 118.700 0.122 0.000 2.295 235 N HA 0.301 5.042 4.740 0.000 0.000 0.293 235 N C -2.049 173.419 175.510 -0.069 0.000 1.040 235 N CA -0.766 52.338 53.050 0.090 0.000 0.840 235 N CB 1.501 40.035 38.487 0.078 0.000 1.468 235 N HN 0.424 nan 8.380 nan 0.000 0.478 236 Y N 2.006 122.373 120.300 0.112 0.000 2.353 236 Y HA 0.250 4.800 4.550 0.000 0.000 0.340 236 Y C 0.809 176.714 175.900 0.008 0.000 0.972 236 Y CA -0.727 57.412 58.100 0.065 0.000 1.157 236 Y CB 1.073 39.566 38.460 0.055 0.000 1.157 236 Y HN 0.459 nan 8.280 nan 0.000 0.495 237 M N 2.188 121.825 119.600 0.062 0.000 2.530 237 M HA 0.148 4.628 4.480 0.000 0.000 0.231 237 M C -0.352 175.821 176.300 -0.213 0.000 1.180 237 M CA 0.203 55.474 55.300 -0.049 0.000 0.985 237 M CB -0.648 31.934 32.600 -0.029 0.000 1.623 237 M HN 0.552 nan 8.290 nan 0.000 0.475 238 C N 0.671 119.892 119.300 -0.131 0.000 2.985 238 C HA 0.533 4.993 4.460 0.000 0.000 0.314 238 C C -0.413 174.553 174.990 -0.039 0.000 1.215 238 C CA -0.973 57.933 59.018 -0.185 0.000 1.414 238 C CB 1.746 29.495 27.740 0.015 0.000 1.842 238 C HN 0.385 nan 8.230 nan 0.000 0.477 239 N N 1.780 120.490 118.700 0.017 0.000 2.515 239 N HA 0.226 4.966 4.740 0.000 0.000 0.279 239 N C 0.922 176.478 175.510 0.077 0.000 1.164 239 N CA -0.001 53.089 53.050 0.066 0.000 0.982 239 N CB 1.881 40.435 38.487 0.112 0.000 1.170 239 N HN 0.732 nan 8.380 nan 0.000 0.474 240 S N 0.304 116.034 115.700 0.050 0.000 2.400 240 S HA -0.143 4.327 4.470 0.000 0.000 0.232 240 S C 1.729 176.368 174.600 0.065 0.000 1.025 240 S CA 1.392 59.620 58.200 0.047 0.000 0.993 240 S CB -0.104 63.104 63.200 0.013 0.000 0.808 240 S HN 0.754 nan 8.310 nan 0.000 0.478 241 S N -0.285 115.456 115.700 0.069 0.000 2.603 241 S HA 0.115 4.585 4.470 0.000 0.000 0.220 241 S C 0.607 175.254 174.600 0.079 0.000 0.967 241 S CA -0.399 57.841 58.200 0.066 0.000 0.920 241 S CB -0.862 62.374 63.200 0.060 0.000 0.773 241 S HN 0.378 nan 8.310 nan 0.000 0.529 242 C N 3.256 122.623 119.300 0.111 0.000 2.596 242 C HA 0.220 4.680 4.460 0.000 0.000 0.414 242 C C 0.902 175.945 174.990 0.090 0.000 1.396 242 C CA -0.239 58.859 59.018 0.134 0.000 1.698 242 C CB -1.248 26.621 27.740 0.216 0.000 2.572 242 C HN 0.611 nan 8.230 nan 0.000 0.604 243 M N 3.667 123.305 119.600 0.064 0.000 2.188 243 M HA 0.330 4.810 4.480 0.000 0.000 0.354 243 M C 1.330 177.658 176.300 0.046 0.000 1.342 243 M CA 1.249 56.570 55.300 0.036 0.000 1.117 243 M CB 0.368 32.974 32.600 0.011 0.000 1.670 243 M HN 1.043 nan 8.290 nan 0.000 0.466 244 G N 2.060 110.881 108.800 0.035 0.000 2.213 244 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 244 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 244 G C 0.303 175.239 174.900 0.060 0.000 0.991 244 G CA -0.090 45.033 45.100 0.039 0.000 0.629 244 G HN 0.927 nan 8.290 nan 0.000 0.517 245 G N -0.508 108.342 108.800 0.083 0.000 3.441 245 G HA2 0.534 4.495 3.960 0.000 0.000 0.195 245 G HA3 0.534 4.495 3.960 0.000 0.000 0.195 245 G C 1.406 176.380 174.900 0.122 0.000 1.633 245 G CA 0.423 45.592 45.100 0.115 0.000 0.895 245 G HN 0.251 nan 8.290 nan 0.000 0.654 246 M N 0.137 119.835 119.600 0.163 0.000 2.279 246 M HA 0.009 4.489 4.480 0.000 0.000 0.264 246 M C 0.947 177.299 176.300 0.087 0.000 1.062 246 M CA 0.912 56.350 55.300 0.231 0.000 1.099 246 M CB -0.478 32.254 32.600 0.220 0.000 1.394 246 M HN 0.611 nan 8.290 nan 0.000 0.426 247 N N 1.442 120.176 118.700 0.056 0.000 2.688 247 N HA -0.229 4.511 4.740 0.000 0.000 0.258 247 N C -0.466 175.052 175.510 0.014 0.000 1.016 247 N CA 0.111 53.170 53.050 0.015 0.000 0.747 247 N CB -0.268 38.197 38.487 -0.036 0.000 0.895 247 N HN 0.470 nan 8.380 nan 0.000 0.543 248 R N -2.327 118.198 120.500 0.041 0.000 4.010 248 R HA -0.236 4.105 4.340 0.000 0.000 0.409 248 R C -0.458 175.871 176.300 0.048 0.000 1.120 248 R CA 1.687 57.810 56.100 0.040 0.000 1.244 248 R CB -1.183 29.134 30.300 0.029 0.000 1.799 248 R HN 0.535 nan 8.270 nan 0.000 0.559 249 R N 2.102 122.636 120.500 0.057 0.000 2.298 249 R HA 0.187 4.527 4.340 0.000 0.000 0.310 249 R C -2.002 174.402 176.300 0.173 0.000 1.068 249 R CA -1.480 54.674 56.100 0.090 0.000 0.957 249 R CB 0.433 30.698 30.300 -0.058 0.000 1.003 249 R HN -0.015 nan 8.270 nan 0.000 0.454 250 P HA 0.050 nan 4.420 nan 0.000 0.271 250 P C -0.452 176.924 177.300 0.128 0.000 1.216 250 P CA 0.140 63.289 63.100 0.081 0.000 0.776 250 P CB 0.660 32.379 31.700 0.032 0.000 0.881 251 I N -0.339 120.237 120.570 0.010 0.000 3.002 251 I HA 0.627 4.798 4.170 0.000 0.000 0.310 251 I C -0.903 175.142 176.117 -0.121 0.000 1.087 251 I CA -1.636 59.624 61.300 -0.066 0.000 1.017 251 I CB 2.019 39.918 38.000 -0.168 0.000 1.226 251 I HN 0.095 nan 8.210 nan 0.000 0.443 252 L N 1.635 122.768 121.223 -0.150 0.000 2.354 252 L HA 0.597 4.937 4.340 0.000 0.000 0.269 252 L C -0.540 176.166 176.870 -0.273 0.000 1.005 252 L CA -0.617 54.106 54.840 -0.195 0.000 0.819 252 L CB 2.282 44.268 42.059 -0.121 0.000 1.311 252 L HN 0.646 nan 8.230 nan 0.000 0.423 253 T N 2.995 117.262 114.554 -0.478 0.000 2.779 253 T HA 0.600 4.950 4.350 0.000 0.000 0.280 253 T C -0.238 174.205 174.700 -0.428 0.000 0.987 253 T CA -0.233 61.557 62.100 -0.517 0.000 0.966 253 T CB 1.070 69.432 68.868 -0.842 0.000 0.933 253 T HN 0.259 nan 8.240 nan 0.000 0.442 254 I N 4.530 124.977 120.570 -0.205 0.000 2.339 254 I HA 0.382 4.552 4.170 0.000 0.000 0.290 254 I C -0.466 175.659 176.117 0.012 0.000 0.994 254 I CA -0.874 60.388 61.300 -0.063 0.000 1.191 254 I CB 1.200 39.184 38.000 -0.027 0.000 1.343 254 I HN 0.337 nan 8.210 nan 0.000 0.458 255 I N 5.839 126.491 120.570 0.137 0.000 2.321 255 I HA 0.318 4.488 4.170 0.000 0.000 0.291 255 I C 0.392 176.673 176.117 0.273 0.000 0.998 255 I CA -0.276 61.164 61.300 0.234 0.000 1.227 255 I CB 1.303 39.541 38.000 0.397 0.000 1.368 255 I HN 0.544 nan 8.210 nan 0.000 0.466 256 T N 4.267 118.916 114.554 0.158 0.000 2.863 256 T HA 0.672 5.022 4.350 0.000 0.000 0.285 256 T C -0.658 173.992 174.700 -0.083 0.000 1.009 256 T CA -0.791 61.357 62.100 0.080 0.000 0.989 256 T CB 2.310 71.214 68.868 0.059 0.000 1.004 256 T HN 0.265 nan 8.240 nan 0.000 0.455 257 L N 2.793 123.853 121.223 -0.273 0.000 2.282 257 L HA 0.603 4.943 4.340 0.000 0.000 0.288 257 L C -0.172 176.580 176.870 -0.198 0.000 1.033 257 L CA -0.191 54.399 54.840 -0.417 0.000 0.807 257 L CB 0.811 42.350 42.059 -0.867 0.000 1.209 257 L HN 0.946 nan 8.230 nan 0.000 0.423 258 E N 1.896 122.010 120.200 -0.143 0.000 2.367 258 E HA 0.496 4.846 4.350 0.000 0.000 0.273 258 E C -1.500 175.054 176.600 -0.076 0.000 0.903 258 E CA -1.017 55.339 56.400 -0.072 0.000 0.764 258 E CB 1.599 31.278 29.700 -0.035 0.000 1.252 258 E HN 0.545 nan 8.360 nan 0.000 0.446 259 D N 0.858 121.232 120.400 -0.043 0.000 2.414 259 D HA -0.016 4.625 4.640 0.000 0.000 0.251 259 D C 1.120 177.403 176.300 -0.029 0.000 1.252 259 D CA -0.043 53.932 54.000 -0.041 0.000 0.999 259 D CB 0.621 41.414 40.800 -0.011 0.000 1.093 259 D HN 0.448 nan 8.370 nan 0.000 0.515 260 S N -0.895 114.790 115.700 -0.025 0.000 2.419 260 S HA -0.180 4.291 4.470 0.000 0.000 0.235 260 S C 1.550 176.144 174.600 -0.011 0.000 1.019 260 S CA 1.022 59.212 58.200 -0.017 0.000 0.982 260 S CB -0.631 62.560 63.200 -0.014 0.000 0.789 260 S HN 0.392 nan 8.310 nan 0.000 0.490 261 S N 0.350 116.046 115.700 -0.007 0.000 2.575 261 S HA 0.483 4.953 4.470 0.000 0.000 0.215 261 S C 1.383 175.981 174.600 -0.004 0.000 0.966 261 S CA 0.280 58.478 58.200 -0.004 0.000 0.911 261 S CB 0.176 63.376 63.200 -0.000 0.000 0.780 261 S HN 1.058 nan 8.310 nan 0.000 0.514 262 G N 2.208 111.005 108.800 -0.006 0.000 2.157 262 G HA2 -0.212 3.748 3.960 0.000 0.000 0.239 262 G HA3 -0.212 3.748 3.960 0.000 0.000 0.239 262 G C -0.248 174.652 174.900 -0.001 0.000 0.982 262 G CA -0.542 44.555 45.100 -0.005 0.000 0.650 262 G HN 0.445 nan 8.290 nan 0.000 0.527 263 N N 0.345 119.047 118.700 0.004 0.000 2.520 263 N HA 0.354 5.094 4.740 0.000 0.000 0.273 263 N C 0.389 175.916 175.510 0.028 0.000 1.155 263 N CA -0.360 52.700 53.050 0.015 0.000 0.967 263 N CB 1.553 40.053 38.487 0.021 0.000 1.092 263 N HN 0.351 nan 8.380 nan 0.000 0.457 264 L N 2.733 123.981 121.223 0.042 0.000 2.513 264 L HA 0.020 4.360 4.340 0.000 0.000 0.272 264 L C 0.658 177.625 176.870 0.161 0.000 1.187 264 L CA 0.703 55.592 54.840 0.083 0.000 0.895 264 L CB 0.085 42.187 42.059 0.073 0.000 1.147 264 L HN 0.566 nan 8.230 nan 0.000 0.483 265 L N 4.571 125.874 121.223 0.132 0.000 2.717 265 L HA 0.527 4.867 4.340 0.000 0.000 0.239 265 L C 0.836 177.738 176.870 0.053 0.000 1.086 265 L CA 0.275 55.192 54.840 0.128 0.000 0.897 265 L CB 0.235 42.309 42.059 0.025 0.000 1.214 265 L HN 0.812 nan 8.230 nan 0.000 0.508 266 G N 0.162 109.011 108.800 0.082 0.000 2.489 266 G HA2 0.510 4.470 3.960 0.000 0.000 0.291 266 G HA3 0.510 4.470 3.960 0.000 0.000 0.291 266 G C -1.967 173.105 174.900 0.287 0.000 1.487 266 G CA -0.530 44.639 45.100 0.114 0.000 0.795 266 G HN -0.089 nan 8.290 nan 0.000 0.513 267 R N 0.434 121.222 120.500 0.480 0.000 2.594 267 R HA 0.541 4.881 4.340 0.000 0.000 0.265 267 R C -1.688 174.838 176.300 0.376 0.000 1.070 267 R CA -0.750 55.606 56.100 0.426 0.000 0.909 267 R CB 1.736 32.210 30.300 0.291 0.000 1.243 267 R HN 0.631 nan 8.270 nan 0.000 0.455 268 N N 0.101 118.998 118.700 0.329 0.000 2.934 268 N HA 0.450 5.190 4.740 0.000 0.000 0.253 268 N C -1.789 173.857 175.510 0.226 0.000 1.466 268 N CA -0.474 52.704 53.050 0.213 0.000 0.858 268 N CB 2.389 40.926 38.487 0.083 0.000 1.459 268 N HN 0.717 nan 8.380 nan 0.000 0.532 269 S N -0.563 115.282 115.700 0.241 0.000 2.567 269 S HA 0.818 5.288 4.470 0.000 0.000 0.270 269 S C -1.586 173.219 174.600 0.341 0.000 1.152 269 S CA -0.923 57.396 58.200 0.197 0.000 0.835 269 S CB 1.447 64.687 63.200 0.067 0.000 1.115 269 S HN 0.490 nan 8.310 nan 0.000 0.459 270 F N -1.229 118.795 119.950 0.123 0.000 2.641 270 F HA 0.783 5.311 4.527 0.000 0.000 0.308 270 F C -0.556 175.255 175.800 0.018 0.000 1.105 270 F CA -1.018 57.044 58.000 0.103 0.000 0.964 270 F CB 0.992 40.087 39.000 0.159 0.000 1.294 270 F HN 0.822 nan 8.300 nan 0.000 0.442 271 E N 1.133 121.391 120.200 0.096 0.000 2.374 271 E HA 0.642 4.992 4.350 0.000 0.000 0.260 271 E C -1.504 175.052 176.600 -0.073 0.000 1.101 271 E CA -0.624 55.739 56.400 -0.062 0.000 0.907 271 E CB 1.484 31.136 29.700 -0.080 0.000 1.014 271 E HN 0.617 nan 8.360 nan 0.000 0.427 272 V N 3.346 123.139 119.914 -0.203 0.000 2.733 272 V HA 0.384 4.504 4.120 0.000 0.000 0.306 272 V C -0.720 175.169 176.094 -0.341 0.000 1.084 272 V CA -0.768 61.359 62.300 -0.288 0.000 0.905 272 V CB 1.896 33.471 31.823 -0.413 0.000 1.010 272 V HN 0.667 nan 8.190 nan 0.000 0.424 273 R N 3.291 123.538 120.500 -0.422 0.000 2.451 273 R HA 0.721 5.061 4.340 0.000 0.000 0.307 273 R C -1.755 174.421 176.300 -0.207 0.000 0.965 273 R CA -0.404 55.505 56.100 -0.318 0.000 0.865 273 R CB 1.903 31.948 30.300 -0.425 0.000 1.174 273 R HN 0.539 nan 8.270 nan 0.000 0.455 274 V N 5.632 125.468 119.914 -0.130 0.000 2.364 274 V HA 0.339 4.460 4.120 0.000 0.000 0.272 274 V C 0.249 176.352 176.094 0.016 0.000 1.036 274 V CA -0.416 61.851 62.300 -0.054 0.000 0.880 274 V CB 0.312 32.120 31.823 -0.023 0.000 0.991 274 V HN 0.966 nan 8.190 nan 0.000 0.460 275 C N 2.622 121.954 119.300 0.054 0.000 3.291 275 C HA 0.886 5.346 4.460 0.000 0.000 0.316 275 C C 1.430 176.468 174.990 0.081 0.000 1.391 275 C CA -0.193 58.871 59.018 0.077 0.000 1.394 275 C CB 1.366 29.169 27.740 0.104 0.000 1.744 275 C HN 0.824 nan 8.230 nan 0.000 0.461 276 A N -0.721 122.143 122.820 0.074 0.000 1.929 276 A HA 0.153 4.473 4.320 0.000 0.000 0.216 276 A C 0.970 178.589 177.584 0.059 0.000 1.176 276 A CA 1.547 53.623 52.037 0.065 0.000 0.628 276 A CB -0.613 18.422 19.000 0.057 0.000 0.816 276 A HN 1.049 nan 8.150 nan 0.000 0.444 277 C N -0.344 118.991 119.300 0.059 0.000 2.816 277 C HA 0.402 4.862 4.460 0.000 0.000 0.255 277 C C -1.634 173.382 174.990 0.043 0.000 1.141 277 C CA -0.907 58.136 59.018 0.042 0.000 1.554 277 C CB 0.436 28.191 27.740 0.025 0.000 1.778 277 C HN 0.363 nan 8.230 nan 0.000 0.429 278 P HA -0.147 nan 4.420 nan 0.000 0.216 278 P C 1.761 179.014 177.300 -0.079 0.000 1.157 278 P CA 2.075 65.222 63.100 0.080 0.000 0.880 278 P CB 0.202 31.970 31.700 0.114 0.000 0.791 279 G N -0.146 108.617 108.800 -0.063 0.000 2.459 279 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 279 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 279 G C 1.747 176.556 174.900 -0.151 0.000 1.183 279 G CA 0.992 46.026 45.100 -0.109 0.000 0.776 279 G HN 0.213 nan 8.290 nan 0.000 0.552 280 R N 0.387 120.830 120.500 -0.094 0.000 2.083 280 R HA -0.111 4.229 4.340 0.000 0.000 0.237 280 R C 2.156 178.382 176.300 -0.124 0.000 1.137 280 R CA 1.985 58.034 56.100 -0.086 0.000 0.951 280 R CB -0.452 29.825 30.300 -0.038 0.000 0.851 280 R HN 0.229 nan 8.270 nan 0.000 0.434 281 D N -0.203 120.127 120.400 -0.117 0.000 2.123 281 D HA -0.184 4.456 4.640 0.000 0.000 0.196 281 D C 1.967 178.023 176.300 -0.407 0.000 0.992 281 D CA 1.243 55.182 54.000 -0.102 0.000 0.833 281 D CB -0.229 40.642 40.800 0.118 0.000 0.954 281 D HN 0.270 nan 8.370 nan 0.000 0.455 282 R N 0.584 120.531 120.500 -0.921 0.000 2.073 282 R HA -0.060 4.280 4.340 0.000 0.000 0.234 282 R C 2.283 178.275 176.300 -0.513 0.000 1.134 282 R CA 1.088 56.407 56.100 -1.303 0.000 0.952 282 R CB -0.035 29.525 30.300 -1.232 0.000 0.850 282 R HN 0.036 nan 8.270 nan 0.000 0.433 283 R N -0.332 119.971 120.500 -0.329 0.000 2.091 283 R HA -0.111 4.229 4.340 0.000 0.000 0.238 283 R C 1.860 178.081 176.300 -0.133 0.000 1.136 283 R CA 2.142 58.132 56.100 -0.184 0.000 0.959 283 R CB -0.253 29.970 30.300 -0.129 0.000 0.856 283 R HN 0.275 nan 8.270 nan 0.000 0.437 284 T N 0.664 115.143 114.554 -0.124 0.000 2.737 284 T HA -0.111 4.239 4.350 0.000 0.000 0.265 284 T C 1.390 176.064 174.700 -0.043 0.000 1.038 284 T CA 1.511 63.572 62.100 -0.065 0.000 1.144 284 T CB -0.115 68.729 68.868 -0.040 0.000 0.866 284 T HN 0.421 nan 8.240 nan 0.000 0.434 285 E N 0.878 121.055 120.200 -0.039 0.000 2.204 285 E HA -0.122 4.228 4.350 0.000 0.000 0.195 285 E C 2.112 178.710 176.600 -0.003 0.000 0.990 285 E CA 0.829 57.242 56.400 0.021 0.000 0.821 285 E CB -0.075 29.706 29.700 0.135 0.000 0.750 285 E HN 0.624 nan 8.360 nan 0.000 0.477 286 E N 0.657 120.828 120.200 -0.049 0.000 2.371 286 E HA -0.118 4.232 4.350 0.000 0.000 0.194 286 E C 1.822 178.400 176.600 -0.037 0.000 1.012 286 E CA 0.168 56.540 56.400 -0.046 0.000 0.860 286 E CB 0.098 29.751 29.700 -0.078 0.000 0.811 286 E HN 0.261 nan 8.360 nan 0.000 0.502 287 E N 1.523 121.701 120.200 -0.037 0.000 2.204 287 E HA -0.140 4.210 4.350 0.000 0.000 0.194 287 E C 0.820 177.410 176.600 -0.018 0.000 0.989 287 E CA 0.748 57.131 56.400 -0.028 0.000 0.824 287 E CB -0.001 29.682 29.700 -0.028 0.000 0.756 287 E HN 0.284 nan 8.360 nan 0.000 0.477 288 N N 0.287 118.980 118.700 -0.012 0.000 2.362 288 N HA 0.093 4.833 4.740 0.000 0.000 0.204 288 N C -0.798 174.709 175.510 -0.006 0.000 1.166 288 N CA -0.402 52.645 53.050 -0.005 0.000 0.831 288 N CB 0.193 38.681 38.487 0.002 0.000 1.008 288 N HN -0.047 nan 8.380 nan 0.000 0.472 289 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 54.833 54.840 -0.012 0.000 0.813 289 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502