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 2ahi_1_C 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 EEN 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 -0.015 0.000 1.055 96 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 96 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 97 V N 3.188 123.094 119.914 -0.014 0.000 2.612 97 V HA 0.483 4.619 4.120 0.027 0.000 0.301 97 V C -2.424 173.662 176.094 -0.013 0.000 1.059 97 V CA -1.413 60.882 62.300 -0.008 0.000 0.886 97 V CB 1.502 33.328 31.823 0.004 0.000 1.007 97 V HN 0.809 nan 8.190 nan 0.000 0.426 98 P HA 0.186 nan 4.420 nan 0.000 0.268 98 P C 0.040 177.338 177.300 -0.003 0.000 1.205 98 P CA 0.165 63.257 63.100 -0.013 0.000 0.771 98 P CB 0.544 32.233 31.700 -0.019 0.000 0.858 99 S N 1.274 116.977 115.700 0.004 0.000 2.560 99 S HA -0.009 4.477 4.470 0.027 0.000 0.284 99 S C 0.819 175.434 174.600 0.025 0.000 1.327 99 S CA -0.152 58.056 58.200 0.013 0.000 1.055 99 S CB 0.055 63.264 63.200 0.015 0.000 0.868 99 S HN 0.575 nan 8.310 nan 0.000 0.506 100 Q N 2.800 122.617 119.800 0.028 0.000 2.179 100 Q HA 0.312 4.669 4.340 0.027 0.000 0.213 100 Q C 0.018 176.054 176.000 0.059 0.000 0.833 100 Q CA -0.462 55.363 55.803 0.037 0.000 0.990 100 Q CB 0.067 28.817 28.738 0.020 0.000 1.132 100 Q HN 0.563 nan 8.270 nan 0.000 0.493 101 K N 1.899 122.337 120.400 0.063 0.000 2.339 101 K HA 0.125 4.461 4.320 0.027 0.000 0.286 101 K C -0.726 175.947 176.600 0.121 0.000 1.050 101 K CA -0.076 56.255 56.287 0.073 0.000 0.956 101 K CB 0.757 33.288 32.500 0.051 0.000 0.990 101 K HN 0.014 nan 8.250 nan 0.000 0.475 102 T N 4.381 119.004 114.554 0.115 0.000 2.908 102 T HA -0.071 4.296 4.350 0.027 0.000 0.301 102 T C -0.867 173.966 174.700 0.221 0.000 1.019 102 T CA 0.498 62.682 62.100 0.140 0.000 1.152 102 T CB -0.083 68.841 68.868 0.094 0.000 0.966 102 T HN 0.464 nan 8.240 nan 0.000 0.540 103 Y N 2.805 123.156 120.300 0.085 0.000 2.400 103 Y HA 0.284 4.850 4.550 0.026 0.000 0.335 103 Y C 0.776 176.756 175.900 0.135 0.000 1.066 103 Y CA -1.082 57.074 58.100 0.093 0.000 1.285 103 Y CB 0.625 39.142 38.460 0.094 0.000 1.103 103 Y HN 0.665 nan 8.280 nan 0.000 0.490 104 Q N 4.085 123.828 119.800 -0.096 0.000 2.167 104 Q HA 0.175 4.531 4.340 0.027 0.000 0.202 104 Q C 1.226 177.023 176.000 -0.339 0.000 0.970 104 Q CA 1.052 56.766 55.803 -0.149 0.000 0.855 104 Q CB 0.065 28.767 28.738 -0.059 0.000 0.911 104 Q HN 1.052 nan 8.270 nan 0.000 0.438 105 G N 0.251 108.641 108.800 -0.683 0.000 2.697 105 G HA2 -0.314 3.663 3.960 0.027 0.000 0.240 105 G HA3 -0.314 3.663 3.960 0.027 0.000 0.240 105 G C 0.407 175.133 174.900 -0.289 0.000 1.346 105 G CA -0.067 44.607 45.100 -0.710 0.000 0.887 105 G HN 0.248 nan 8.290 nan 0.000 0.569 106 S N -0.648 114.856 115.700 -0.328 0.000 2.474 106 S HA 0.002 4.488 4.470 0.027 0.000 0.235 106 S C 1.524 175.738 174.600 -0.644 0.000 0.997 106 S CA 2.106 60.017 58.200 -0.481 0.000 0.949 106 S CB -0.208 62.605 63.200 -0.645 0.000 0.766 106 S HN 0.492 nan 8.310 nan 0.000 0.517 107 Y N 0.643 120.903 120.300 -0.066 0.000 2.458 107 Y HA 0.362 4.927 4.550 0.026 0.000 0.256 107 Y C 1.563 177.471 175.900 0.012 0.000 1.159 107 Y CA -0.595 57.480 58.100 -0.042 0.000 1.261 107 Y CB -0.417 37.983 38.460 -0.100 0.000 1.119 107 Y HN 0.204 nan 8.280 nan 0.000 0.524 108 G N 1.464 110.297 108.800 0.055 0.000 2.371 108 G HA2 -0.354 3.622 3.960 0.027 0.000 0.299 108 G HA3 -0.354 3.622 3.960 0.027 0.000 0.299 108 G C -0.178 174.811 174.900 0.149 0.000 1.014 108 G CA -0.031 45.108 45.100 0.066 0.000 1.097 108 G HN 0.341 nan 8.290 nan 0.000 0.512 109 F N 1.119 121.067 119.950 -0.002 0.000 2.467 109 F HA 0.740 5.286 4.527 0.033 0.000 0.362 109 F C 0.582 176.410 175.800 0.046 0.000 1.090 109 F CA -1.030 56.989 58.000 0.031 0.000 1.202 109 F CB 0.634 39.629 39.000 -0.009 0.000 1.113 109 F HN 0.314 nan 8.300 nan 0.000 0.541 110 R N 4.889 125.136 120.500 -0.421 0.000 2.774 110 R HA 0.655 5.011 4.340 0.027 0.000 0.272 110 R C -1.485 174.601 176.300 -0.357 0.000 1.000 110 R CA -0.908 54.944 56.100 -0.413 0.000 0.906 110 R CB 1.937 32.146 30.300 -0.151 0.000 1.227 110 R HN 0.662 nan 8.270 nan 0.000 0.468 111 L N 0.284 121.325 121.223 -0.303 0.000 2.334 111 L HA 0.844 5.200 4.340 0.027 0.000 0.272 111 L C 0.358 177.027 176.870 -0.335 0.000 1.020 111 L CA -0.818 53.870 54.840 -0.254 0.000 0.812 111 L CB 2.062 43.946 42.059 -0.292 0.000 1.264 111 L HN 0.776 nan 8.230 nan 0.000 0.439 112 G N 0.669 109.210 108.800 -0.432 0.000 2.619 112 G HA2 0.774 4.750 3.960 0.027 0.000 0.296 112 G HA3 0.774 4.750 3.960 0.027 0.000 0.296 112 G C -1.729 172.681 174.900 -0.818 0.000 1.334 112 G CA -0.324 44.535 45.100 -0.402 0.000 0.934 112 G HN 0.276 nan 8.290 nan 0.000 0.476 113 F N -0.602 119.178 119.950 -0.283 0.000 2.599 113 F HA 0.507 5.079 4.527 0.075 0.000 0.311 113 F C 0.289 175.823 175.800 -0.444 0.000 1.076 113 F CA -0.920 56.847 58.000 -0.389 0.000 0.937 113 F CB 2.009 40.569 39.000 -0.733 0.000 1.282 113 F HN 0.176 nan 8.300 nan 0.000 0.460 114 L N 1.842 122.989 121.223 -0.127 0.000 2.439 114 L HA 0.196 4.552 4.340 0.027 0.000 0.269 114 L C -0.529 176.184 176.870 -0.262 0.000 1.179 114 L CA -0.255 54.455 54.840 -0.216 0.000 0.828 114 L CB 0.369 42.408 42.059 -0.034 0.000 1.106 114 L HN 0.632 nan 8.230 nan 0.000 0.467 115 H N 0.256 119.410 119.070 0.140 0.000 2.741 115 H HA 0.122 4.689 4.556 0.018 0.000 0.261 115 H C 0.605 175.988 175.328 0.092 0.000 1.365 115 H CA -0.333 55.794 56.048 0.130 0.000 1.266 115 H CB 0.544 30.371 29.762 0.109 0.000 1.485 115 H HN 0.582 nan 8.280 nan 0.000 0.529 116 S N 1.369 117.158 115.700 0.148 0.000 2.540 116 S HA 0.353 4.839 4.470 0.027 0.000 0.218 116 S C 1.335 175.978 174.600 0.072 0.000 0.977 116 S CA -0.054 58.203 58.200 0.095 0.000 0.918 116 S CB 0.310 63.555 63.200 0.076 0.000 0.806 116 S HN 0.915 nan 8.310 nan 0.000 0.496 117 G N 1.635 110.478 108.800 0.072 0.000 2.693 117 G HA2 -0.178 3.798 3.960 0.027 0.000 0.226 117 G HA3 -0.178 3.798 3.960 0.027 0.000 0.226 117 G C 0.120 175.018 174.900 -0.004 0.000 1.354 117 G CA 0.146 45.264 45.100 0.029 0.000 0.873 117 G HN 1.210 nan 8.290 nan 0.000 0.562 118 T N -2.533 112.004 114.554 -0.028 0.000 3.380 118 T HA 0.735 5.101 4.350 0.027 0.000 0.289 118 T C 0.821 175.492 174.700 -0.049 0.000 1.012 118 T CA 1.238 63.300 62.100 -0.063 0.000 0.944 118 T CB 0.369 69.177 68.868 -0.101 0.000 1.172 118 T HN 2.300 nan 8.240 nan 0.000 0.502 119 A N 1.913 124.719 122.820 -0.024 0.000 2.587 119 A HA 0.195 4.531 4.320 0.027 0.000 0.235 119 A C 1.756 179.328 177.584 -0.019 0.000 1.044 119 A CA 0.356 52.384 52.037 -0.015 0.000 0.754 119 A CB 0.092 19.091 19.000 -0.001 0.000 0.968 119 A HN 0.655 nan 8.150 nan 0.000 0.509 120 K N 1.186 121.576 120.400 -0.017 0.000 2.077 120 K HA -0.177 4.159 4.320 0.027 0.000 0.213 120 K C 0.843 177.443 176.600 0.000 0.000 1.051 120 K CA 2.193 58.472 56.287 -0.013 0.000 0.929 120 K CB -0.115 32.381 32.500 -0.007 0.000 0.715 120 K HN 0.584 nan 8.250 nan 0.000 0.451 121 S N 0.383 116.088 115.700 0.009 0.000 2.711 121 S HA 0.128 4.614 4.470 0.027 0.000 0.247 121 S C -0.629 173.986 174.600 0.026 0.000 1.079 121 S CA -0.485 57.728 58.200 0.021 0.000 1.050 121 S CB 0.964 64.179 63.200 0.024 0.000 0.885 121 S HN 0.273 nan 8.310 nan 0.000 0.498 122 V N 3.415 123.342 119.914 0.022 0.000 2.953 122 V HA -0.033 4.103 4.120 0.027 0.000 0.304 122 V C 1.733 177.854 176.094 0.045 0.000 1.138 122 V CA 1.622 63.940 62.300 0.030 0.000 1.266 122 V CB 1.001 32.840 31.823 0.027 0.000 0.923 122 V HN 0.724 nan 8.190 nan 0.000 0.505 123 T N 2.820 117.402 114.554 0.047 0.000 2.904 123 T HA -0.009 4.357 4.350 0.027 0.000 0.267 123 T C 0.658 175.406 174.700 0.080 0.000 1.059 123 T CA 0.864 62.998 62.100 0.057 0.000 1.137 123 T CB -0.213 68.682 68.868 0.044 0.000 0.879 123 T HN 0.953 nan 8.240 nan 0.000 0.467 124 C N 1.013 120.364 119.300 0.086 0.000 2.811 124 C HA 0.730 5.206 4.460 0.027 0.000 0.352 124 C C -0.728 174.337 174.990 0.125 0.000 1.098 124 C CA -0.202 58.888 59.018 0.119 0.000 1.295 124 C CB 0.944 28.760 27.740 0.125 0.000 1.758 124 C HN 0.604 nan 8.230 nan 0.000 0.488 125 T N 3.566 118.217 114.554 0.163 0.000 2.900 125 T HA 0.666 5.033 4.350 0.027 0.000 0.303 125 T C -2.029 172.813 174.700 0.237 0.000 1.142 125 T CA -0.221 61.976 62.100 0.161 0.000 1.007 125 T CB 1.598 70.512 68.868 0.077 0.000 1.156 125 T HN 0.867 nan 8.240 nan 0.000 0.490 126 Y N 2.212 122.546 120.300 0.056 0.000 2.391 126 Y HA 0.662 5.296 4.550 0.141 0.000 0.341 126 Y C -0.398 175.515 175.900 0.021 0.000 0.965 126 Y CA -0.756 57.331 58.100 -0.023 0.000 1.067 126 Y CB 2.034 40.373 38.460 -0.202 0.000 1.199 126 Y HN 0.539 nan 8.280 nan 0.000 0.450 127 S N 8.546 123.856 115.700 -0.650 0.000 2.423 127 S HA 0.348 4.834 4.470 0.027 0.000 0.317 127 S C -1.925 172.153 174.600 -0.872 0.000 1.065 127 S CA -1.768 56.119 58.200 -0.522 0.000 1.111 127 S CB 0.760 63.878 63.200 -0.137 0.000 0.968 127 S HN 0.664 nan 8.310 nan 0.000 0.474 128 P HA -0.059 nan 4.420 nan 0.000 0.217 128 P C 1.389 178.602 177.300 -0.144 0.000 1.150 128 P CA 1.183 64.133 63.100 -0.250 0.000 0.832 128 P CB -0.035 31.690 31.700 0.042 0.000 0.787 129 A N -0.038 122.708 122.820 -0.123 0.000 1.940 129 A HA -0.129 4.208 4.320 0.027 0.000 0.219 129 A C 2.220 179.766 177.584 -0.064 0.000 1.176 129 A CA 1.498 53.493 52.037 -0.070 0.000 0.631 129 A CB -1.485 17.481 19.000 -0.057 0.000 0.814 129 A HN 0.199 nan 8.150 nan 0.000 0.446 130 L N -1.594 119.570 121.223 -0.098 0.000 2.616 130 L HA 0.119 4.476 4.340 0.027 0.000 0.229 130 L C 0.685 177.508 176.870 -0.078 0.000 1.110 130 L CA 0.175 54.981 54.840 -0.057 0.000 0.884 130 L CB -0.231 41.830 42.059 0.003 0.000 1.115 130 L HN 0.475 nan 8.230 nan 0.000 0.481 131 N N 2.123 120.734 118.700 -0.149 0.000 2.686 131 N HA -0.263 4.494 4.740 0.027 0.000 0.261 131 N C -0.247 175.237 175.510 -0.043 0.000 1.001 131 N CA 0.838 53.853 53.050 -0.059 0.000 0.764 131 N CB -0.650 37.906 38.487 0.114 0.000 0.898 131 N HN 0.430 nan 8.380 nan 0.000 0.544 132 K N 0.814 121.044 120.400 -0.284 0.000 2.507 132 K HA 0.338 4.674 4.320 0.027 0.000 0.251 132 K C -0.567 175.942 176.600 -0.152 0.000 0.943 132 K CA -0.773 55.417 56.287 -0.161 0.000 0.794 132 K CB 0.892 33.272 32.500 -0.199 0.000 1.188 132 K HN 0.313 nan 8.250 nan 0.000 0.428 133 M N 4.893 124.470 119.600 -0.039 0.000 2.188 133 M HA 0.395 4.891 4.480 0.027 0.000 0.357 133 M C -1.657 174.545 176.300 -0.164 0.000 1.204 133 M CA -0.365 54.961 55.300 0.044 0.000 1.095 133 M CB 0.465 33.133 32.600 0.114 0.000 1.604 133 M HN 0.496 nan 8.290 nan 0.000 0.464 134 F N 5.430 125.366 119.950 -0.023 0.000 2.388 134 F HA 0.545 4.987 4.527 -0.141 0.000 0.358 134 F C 0.050 175.844 175.800 -0.009 0.000 1.122 134 F CA -0.515 57.467 58.000 -0.030 0.000 1.056 134 F CB 1.146 40.127 39.000 -0.031 0.000 1.155 134 F HN 0.789 nan 8.300 nan 0.000 0.461 135 C N 1.036 120.394 119.300 0.096 0.000 3.171 135 C HA 0.680 5.156 4.460 0.027 0.000 0.308 135 C C -0.811 174.224 174.990 0.076 0.000 1.334 135 C CA -1.143 57.929 59.018 0.090 0.000 1.473 135 C CB 1.383 29.169 27.740 0.077 0.000 1.866 135 C HN 0.786 nan 8.230 nan 0.000 0.465 136 Q N 0.829 120.682 119.800 0.089 0.000 2.259 136 Q HA 0.439 4.795 4.340 0.027 0.000 0.246 136 Q C -0.320 175.732 176.000 0.088 0.000 0.920 136 Q CA -0.496 55.354 55.803 0.078 0.000 0.895 136 Q CB 1.653 30.433 28.738 0.070 0.000 1.220 136 Q HN 0.773 nan 8.270 nan 0.000 0.439 137 L N 1.853 123.116 121.223 0.066 0.000 2.601 137 L HA -0.089 4.267 4.340 0.027 0.000 0.277 137 L C 0.558 177.459 176.870 0.053 0.000 1.219 137 L CA 0.997 55.866 54.840 0.048 0.000 0.915 137 L CB 0.054 42.103 42.059 -0.016 0.000 1.160 137 L HN 1.048 nan 8.230 nan 0.000 0.494 138 A N 2.600 125.462 122.820 0.071 0.000 3.413 138 A HA -0.198 4.138 4.320 0.027 0.000 0.268 138 A C 0.559 178.188 177.584 0.074 0.000 1.128 138 A CA 1.360 53.434 52.037 0.062 0.000 1.062 138 A CB -1.623 17.393 19.000 0.027 0.000 1.121 138 A HN 0.653 nan 8.150 nan 0.000 0.895 139 K N 0.589 121.044 120.400 0.092 0.000 2.090 139 K HA 0.485 4.822 4.320 0.027 0.000 0.250 139 K C 0.263 176.916 176.600 0.088 0.000 1.004 139 K CA -0.049 56.282 56.287 0.075 0.000 0.919 139 K CB 0.205 32.745 32.500 0.066 0.000 1.045 139 K HN 0.312 nan 8.250 nan 0.000 0.471 140 T N 1.161 115.733 114.554 0.030 0.000 2.867 140 T HA 0.048 4.414 4.350 0.027 0.000 0.297 140 T C -0.042 174.675 174.700 0.029 0.000 0.989 140 T CA 0.081 62.164 62.100 -0.027 0.000 1.159 140 T CB -0.265 68.480 68.868 -0.204 0.000 0.928 140 T HN 0.409 nan 8.240 nan 0.000 0.538 141 C N 7.564 126.941 119.300 0.129 0.000 2.409 141 C HA 0.365 4.841 4.460 0.027 0.000 0.297 141 C C -2.307 172.838 174.990 0.259 0.000 1.083 141 C CA -1.771 57.394 59.018 0.246 0.000 1.515 141 C CB -0.100 27.917 27.740 0.462 0.000 1.869 141 C HN 0.644 nan 8.230 nan 0.000 0.413 142 P HA 0.279 nan 4.420 nan 0.000 0.271 142 P C -0.623 176.779 177.300 0.169 0.000 1.220 142 P CA 0.202 63.416 63.100 0.191 0.000 0.768 142 P CB 0.764 32.528 31.700 0.108 0.000 0.848 143 V N 4.637 124.642 119.914 0.151 0.000 2.531 143 V HA 0.277 4.414 4.120 0.027 0.000 0.301 143 V C -0.075 175.977 176.094 -0.071 0.000 1.034 143 V CA -0.561 61.732 62.300 -0.011 0.000 0.865 143 V CB 1.730 33.713 31.823 0.266 0.000 0.995 143 V HN 0.455 nan 8.190 nan 0.000 0.424 144 Q N 4.460 124.132 119.800 -0.213 0.000 2.256 144 Q HA 0.684 5.040 4.340 0.027 0.000 0.257 144 Q C -1.214 174.799 176.000 0.022 0.000 0.936 144 Q CA -0.544 55.199 55.803 -0.099 0.000 0.903 144 Q CB 2.421 31.168 28.738 0.014 0.000 1.263 144 Q HN 0.585 nan 8.270 nan 0.000 0.440 145 L N 2.154 123.390 121.223 0.022 0.000 2.287 145 L HA 0.478 4.834 4.340 0.027 0.000 0.287 145 L C -1.118 175.819 176.870 0.111 0.000 1.022 145 L CA -0.613 54.374 54.840 0.244 0.000 0.814 145 L CB 0.626 42.873 42.059 0.313 0.000 1.217 145 L HN 0.535 nan 8.230 nan 0.000 0.420 146 W N 3.848 125.221 121.300 0.122 0.000 2.532 146 W HA 0.616 5.294 4.660 0.030 0.000 0.321 146 W C -0.429 176.182 176.519 0.154 0.000 1.037 146 W CA -0.686 56.711 57.345 0.087 0.000 1.220 146 W CB 2.016 31.477 29.460 0.002 0.000 1.361 146 W HN 0.194 nan 8.180 nan 0.000 0.468 147 V N -0.315 119.796 119.914 0.328 0.000 2.823 147 V HA 0.499 4.635 4.120 0.027 0.000 0.312 147 V C 0.147 176.369 176.094 0.212 0.000 1.072 147 V CA -0.826 61.633 62.300 0.265 0.000 0.937 147 V CB 2.384 34.316 31.823 0.183 0.000 1.013 147 V HN 0.530 nan 8.190 nan 0.000 0.430 148 D N 1.892 122.399 120.400 0.179 0.000 2.277 148 D HA 0.085 4.741 4.640 0.027 0.000 0.208 148 D C 0.913 177.287 176.300 0.124 0.000 0.962 148 D CA 1.605 55.686 54.000 0.134 0.000 0.865 148 D CB 0.425 41.281 40.800 0.093 0.000 0.939 148 D HN 0.902 nan 8.370 nan 0.000 0.510 149 S N -1.554 114.243 115.700 0.161 0.000 2.579 149 S HA 0.399 4.885 4.470 0.027 0.000 0.272 149 S C -0.526 174.177 174.600 0.172 0.000 1.141 149 S CA -0.922 57.377 58.200 0.164 0.000 0.843 149 S CB 2.004 65.310 63.200 0.176 0.000 1.122 149 S HN -0.178 nan 8.310 nan 0.000 0.468 150 T N 4.307 118.915 114.554 0.090 0.000 2.779 150 T HA 0.433 4.800 4.350 0.027 0.000 0.296 150 T C -2.191 172.355 174.700 -0.257 0.000 0.938 150 T CA -0.527 61.556 62.100 -0.028 0.000 1.119 150 T CB 0.175 69.059 68.868 0.027 0.000 0.891 150 T HN 0.533 nan 8.240 nan 0.000 0.526 151 P HA 0.290 nan 4.420 nan 0.000 0.272 151 P C -2.749 174.245 177.300 -0.511 0.000 1.240 151 P CA -1.780 60.613 63.100 -1.178 0.000 0.791 151 P CB -0.427 30.463 31.700 -1.351 0.000 0.978 152 P HA 0.263 nan 4.420 nan 0.000 0.271 152 P C -2.392 174.843 177.300 -0.108 0.000 1.218 152 P CA -1.309 61.702 63.100 -0.149 0.000 0.780 152 P CB -1.189 30.462 31.700 -0.083 0.000 0.901 153 P HA 0.102 nan 4.420 nan 0.000 0.268 153 P C 1.037 178.320 177.300 -0.028 0.000 1.208 153 P CA 0.994 64.084 63.100 -0.016 0.000 0.777 153 P CB 0.119 31.811 31.700 -0.013 0.000 0.875 154 G N 0.209 108.997 108.800 -0.019 0.000 2.241 154 G HA2 -0.222 3.754 3.960 0.027 0.000 0.244 154 G HA3 -0.222 3.754 3.960 0.027 0.000 0.244 154 G C 0.383 175.263 174.900 -0.033 0.000 0.998 154 G CA 0.131 45.216 45.100 -0.026 0.000 0.621 154 G HN 0.640 nan 8.290 nan 0.000 0.519 155 T N 2.652 117.178 114.554 -0.048 0.000 2.940 155 T HA 0.499 4.865 4.350 0.027 0.000 0.309 155 T C 0.663 175.350 174.700 -0.022 0.000 1.056 155 T CA 0.341 62.389 62.100 -0.086 0.000 1.137 155 T CB 0.636 69.366 68.868 -0.230 0.000 0.976 155 T HN 0.496 nan 8.240 nan 0.000 0.547 156 R N 1.281 121.752 120.500 -0.048 0.000 2.854 156 R HA 0.702 5.059 4.340 0.027 0.000 0.271 156 R C -1.421 174.857 176.300 -0.037 0.000 0.996 156 R CA -0.978 55.107 56.100 -0.025 0.000 0.961 156 R CB 1.852 32.136 30.300 -0.027 0.000 1.182 156 R HN 0.330 nan 8.270 nan 0.000 0.479 157 V N 2.153 122.063 119.914 -0.007 0.000 2.409 157 V HA 0.411 4.548 4.120 0.027 0.000 0.290 157 V C -0.151 175.972 176.094 0.049 0.000 1.017 157 V CA -0.778 61.529 62.300 0.012 0.000 0.841 157 V CB 1.412 33.270 31.823 0.058 0.000 1.003 157 V HN 0.622 nan 8.190 nan 0.000 0.426 158 R N 3.192 123.724 120.500 0.053 0.000 2.532 158 R HA 0.860 5.216 4.340 0.027 0.000 0.295 158 R C -0.514 175.842 176.300 0.094 0.000 0.968 158 R CA -0.302 55.834 56.100 0.061 0.000 0.916 158 R CB 1.824 32.144 30.300 0.034 0.000 1.124 158 R HN 0.804 nan 8.270 nan 0.000 0.463 159 A N 4.528 127.394 122.820 0.076 0.000 2.365 159 A HA 0.687 5.023 4.320 0.027 0.000 0.318 159 A C -1.092 176.467 177.584 -0.041 0.000 1.091 159 A CA -0.795 51.235 52.037 -0.011 0.000 0.763 159 A CB 1.662 20.571 19.000 -0.153 0.000 1.248 159 A HN 0.803 nan 8.150 nan 0.000 0.442 160 M N 2.051 121.603 119.600 -0.080 0.000 2.365 160 M HA 0.644 5.140 4.480 0.027 0.000 0.287 160 M C -1.340 174.886 176.300 -0.124 0.000 1.154 160 M CA -0.449 54.804 55.300 -0.079 0.000 0.941 160 M CB 1.921 34.493 32.600 -0.046 0.000 1.704 160 M HN 1.036 nan 8.290 nan 0.000 0.479 161 A N 5.161 127.900 122.820 -0.135 0.000 2.301 161 A HA 0.833 5.170 4.320 0.027 0.000 0.312 161 A C -0.765 176.690 177.584 -0.214 0.000 1.182 161 A CA -0.735 51.199 52.037 -0.172 0.000 0.826 161 A CB 0.410 19.316 19.000 -0.157 0.000 1.134 161 A HN 0.916 nan 8.150 nan 0.000 0.501 162 I N -1.659 118.779 120.570 -0.221 0.000 2.934 162 I HA 0.636 4.823 4.170 0.027 0.000 0.306 162 I C -1.254 174.704 176.117 -0.266 0.000 1.110 162 I CA -1.178 59.986 61.300 -0.226 0.000 1.019 162 I CB 1.503 39.445 38.000 -0.097 0.000 1.227 162 I HN 0.539 nan 8.210 nan 0.000 0.434 163 Y N 2.800 123.094 120.300 -0.009 0.000 2.526 163 Y HA 0.112 4.676 4.550 0.023 0.000 0.330 163 Y C 1.546 177.455 175.900 0.015 0.000 1.156 163 Y CA 0.116 58.222 58.100 0.010 0.000 1.419 163 Y CB 0.666 39.163 38.460 0.061 0.000 1.250 163 Y HN 0.651 nan 8.280 nan 0.000 0.540 164 K N 1.918 122.420 120.400 0.170 0.000 2.025 164 K HA -0.139 4.198 4.320 0.027 0.000 0.207 164 K C -0.158 176.505 176.600 0.106 0.000 1.049 164 K CA 1.032 57.373 56.287 0.091 0.000 0.933 164 K CB 0.091 32.625 32.500 0.057 0.000 0.714 164 K HN 0.753 nan 8.250 nan 0.000 0.438 165 Q N 0.751 120.642 119.800 0.151 0.000 2.313 165 Q HA 0.048 4.404 4.340 0.027 0.000 0.266 165 Q C 0.927 176.957 176.000 0.051 0.000 0.989 165 Q CA -0.340 55.521 55.803 0.097 0.000 0.890 165 Q CB 1.534 30.346 28.738 0.124 0.000 1.200 165 Q HN 0.145 nan 8.270 nan 0.000 0.396 166 S N 2.198 117.899 115.700 0.000 0.000 2.380 166 S HA -0.306 4.181 4.470 0.027 0.000 0.229 166 S C 1.669 176.228 174.600 -0.069 0.000 1.043 166 S CA 1.977 60.166 58.200 -0.019 0.000 1.038 166 S CB -0.231 62.953 63.200 -0.026 0.000 0.872 166 S HN 0.808 nan 8.310 nan 0.000 0.456 167 Q N 0.237 119.928 119.800 -0.182 0.000 2.369 167 Q HA -0.091 4.265 4.340 0.027 0.000 0.206 167 Q C 0.918 176.690 176.000 -0.380 0.000 0.963 167 Q CA 1.206 56.825 55.803 -0.306 0.000 0.894 167 Q CB -0.296 28.190 28.738 -0.419 0.000 0.965 167 Q HN 0.626 nan 8.270 nan 0.000 0.475 168 H N -0.472 118.586 119.070 -0.020 0.000 2.652 168 H HA 0.283 4.853 4.556 0.025 0.000 0.274 168 H C 1.512 176.904 175.328 0.107 0.000 1.021 168 H CA 0.017 56.042 56.048 -0.038 0.000 1.187 168 H CB 0.273 29.907 29.762 -0.213 0.000 1.505 168 H HN 0.276 nan 8.280 nan 0.000 0.530 169 M N 0.708 120.415 119.600 0.179 0.000 2.202 169 M HA -0.120 4.376 4.480 0.027 0.000 0.262 169 M C 2.045 178.426 176.300 0.135 0.000 1.063 169 M CA 2.014 57.412 55.300 0.163 0.000 1.097 169 M CB -0.295 32.354 32.600 0.082 0.000 1.382 169 M HN 0.188 nan 8.290 nan 0.000 0.413 170 T N -2.658 111.960 114.554 0.108 0.000 3.113 170 T HA 0.013 4.380 4.350 0.027 0.000 0.256 170 T C 0.521 175.289 174.700 0.113 0.000 1.131 170 T CA 0.031 62.181 62.100 0.082 0.000 1.074 170 T CB -0.223 68.678 68.868 0.054 0.000 0.944 170 T HN 0.406 nan 8.240 nan 0.000 0.516 171 E N 1.643 121.954 120.200 0.185 0.000 2.229 171 E HA 0.364 4.730 4.350 0.027 0.000 0.283 171 E C -0.657 176.071 176.600 0.214 0.000 1.030 171 E CA -0.672 55.849 56.400 0.202 0.000 0.836 171 E CB 1.128 30.955 29.700 0.211 0.000 1.068 171 E HN 0.084 nan 8.360 nan 0.000 0.401 172 V N 4.698 124.678 119.914 0.111 0.000 2.599 172 V HA -0.035 4.101 4.120 0.027 0.000 0.300 172 V C 0.235 176.311 176.094 -0.030 0.000 1.034 172 V CA -0.203 62.089 62.300 -0.013 0.000 1.115 172 V CB 1.059 32.840 31.823 -0.071 0.000 0.934 172 V HN 0.487 nan 8.190 nan 0.000 0.485 173 V N 7.654 127.435 119.914 -0.221 0.000 2.455 173 V HA 0.415 4.551 4.120 0.027 0.000 0.273 173 V C 0.458 176.449 176.094 -0.172 0.000 1.045 173 V CA -0.115 62.003 62.300 -0.304 0.000 0.976 173 V CB 0.347 31.862 31.823 -0.512 0.000 0.993 173 V HN 1.053 nan 8.190 nan 0.000 0.475 174 R N 3.834 124.318 120.500 -0.027 0.000 2.799 174 R HA 0.675 5.031 4.340 0.027 0.000 0.270 174 R C -0.797 175.571 176.300 0.113 0.000 1.010 174 R CA -1.210 54.926 56.100 0.060 0.000 0.916 174 R CB 1.842 32.185 30.300 0.073 0.000 1.228 174 R HN 0.410 nan 8.270 nan 0.000 0.469 175 R N 0.404 120.992 120.500 0.146 0.000 2.694 175 R HA 0.134 4.491 4.340 0.027 0.000 0.268 175 R C 0.493 176.877 176.300 0.140 0.000 1.061 175 R CA -0.126 56.059 56.100 0.140 0.000 1.133 175 R CB 0.333 30.712 30.300 0.131 0.000 1.020 175 R HN 0.797 nan 8.270 nan 0.000 0.475 176 C N 1.438 120.836 119.300 0.163 0.000 2.649 176 C HA 0.239 4.715 4.460 0.027 0.000 0.377 176 C C -1.128 173.931 174.990 0.114 0.000 1.321 176 C CA -1.635 57.467 59.018 0.139 0.000 2.368 176 C CB 0.461 28.299 27.740 0.163 0.000 2.597 176 C HN 0.609 nan 8.230 nan 0.000 0.678 177 P HA -0.169 nan 4.420 nan 0.000 0.216 177 P C 1.410 178.752 177.300 0.069 0.000 1.150 177 P CA 2.218 65.359 63.100 0.068 0.000 0.843 177 P CB -0.306 31.427 31.700 0.056 0.000 0.787 178 H N -0.879 118.168 119.070 -0.039 0.000 2.299 178 H HA -0.117 4.455 4.556 0.026 0.000 0.302 178 H C 1.888 177.155 175.328 -0.100 0.000 1.078 178 H CA 1.947 57.929 56.048 -0.111 0.000 1.323 178 H CB -0.982 28.645 29.762 -0.225 0.000 1.381 178 H HN 0.219 nan 8.280 nan 0.000 0.498 179 H N -0.508 118.412 119.070 -0.249 0.000 2.462 179 H HA -0.036 4.537 4.556 0.028 0.000 0.292 179 H C 2.208 177.450 175.328 -0.143 0.000 1.049 179 H CA 0.927 56.808 56.048 -0.277 0.000 1.334 179 H CB 0.177 29.885 29.762 -0.090 0.000 1.404 179 H HN 0.577 nan 8.280 nan 0.000 0.544 180 E N 1.396 121.622 120.200 0.043 0.000 2.160 180 E HA -0.202 4.164 4.350 0.027 0.000 0.195 180 E C 1.560 178.150 176.600 -0.017 0.000 0.991 180 E CA 0.974 57.389 56.400 0.024 0.000 0.810 180 E CB 0.134 29.860 29.700 0.043 0.000 0.742 180 E HN 0.463 nan 8.360 nan 0.000 0.466 181 R N -0.038 120.432 120.500 -0.050 0.000 2.312 181 R HA 0.126 4.482 4.340 0.027 0.000 0.205 181 R C 0.974 177.233 176.300 -0.067 0.000 0.904 181 R CA 0.243 56.316 56.100 -0.046 0.000 1.052 181 R CB 0.141 30.430 30.300 -0.017 0.000 1.014 181 R HN 0.278 nan 8.270 nan 0.000 0.503 182 C N -0.963 118.265 119.300 -0.120 0.000 2.470 182 C HA 0.390 4.866 4.460 0.027 0.000 0.350 182 C C 1.032 176.000 174.990 -0.037 0.000 1.341 182 C CA -0.876 58.086 59.018 -0.093 0.000 2.440 182 C CB 1.284 28.936 27.740 -0.147 0.000 2.295 182 C HN 0.095 nan 8.230 nan 0.000 0.645 183 S N 1.681 117.372 115.700 -0.015 0.000 3.965 183 S HA 0.212 4.698 4.470 0.027 0.000 0.195 183 S C 0.231 174.827 174.600 -0.006 0.000 1.449 183 S CA -0.008 58.186 58.200 -0.010 0.000 0.965 183 S CB -0.796 62.403 63.200 -0.001 0.000 1.459 183 S HN 0.917 nan 8.310 nan 0.000 0.476 184 D N -0.595 119.798 120.400 -0.013 0.000 2.599 184 D HA 0.086 4.742 4.640 0.027 0.000 0.249 184 D C 0.325 176.611 176.300 -0.023 0.000 1.313 184 D CA -0.324 53.671 54.000 -0.009 0.000 0.815 184 D CB -0.127 40.674 40.800 0.002 0.000 1.077 184 D HN 0.203 nan 8.370 nan 0.000 0.492 185 S N 0.910 116.589 115.700 -0.036 0.000 2.537 185 S HA 0.047 4.533 4.470 0.027 0.000 0.286 185 S C 0.884 175.460 174.600 -0.040 0.000 1.299 185 S CA -0.139 58.028 58.200 -0.055 0.000 1.067 185 S CB 0.561 63.724 63.200 -0.062 0.000 0.864 185 S HN 0.303 nan 8.310 nan 0.000 0.494 186 D N 3.023 123.397 120.400 -0.043 0.000 2.328 186 D HA 0.158 4.814 4.640 0.027 0.000 0.226 186 D C 1.308 177.593 176.300 -0.025 0.000 1.066 186 D CA 0.636 54.623 54.000 -0.022 0.000 0.861 186 D CB -0.707 40.089 40.800 -0.006 0.000 0.912 186 D HN 0.896 nan 8.370 nan 0.000 0.521 187 G N 0.076 108.851 108.800 -0.042 0.000 2.179 187 G HA2 -0.303 3.673 3.960 0.027 0.000 0.260 187 G HA3 -0.303 3.673 3.960 0.027 0.000 0.260 187 G C 0.786 175.660 174.900 -0.044 0.000 0.977 187 G CA 0.554 45.630 45.100 -0.040 0.000 0.641 187 G HN 0.450 nan 8.290 nan 0.000 0.533 188 L N -0.689 120.502 121.223 -0.053 0.000 2.730 188 L HA 0.600 4.956 4.340 0.027 0.000 0.236 188 L C 1.564 178.340 176.870 -0.156 0.000 1.061 188 L CA 0.648 55.472 54.840 -0.027 0.000 0.898 188 L CB 0.180 42.278 42.059 0.063 0.000 1.270 188 L HN 0.392 nan 8.230 nan 0.000 0.500 189 A N 0.744 123.378 122.820 -0.310 0.000 2.303 189 A HA 0.635 4.971 4.320 0.027 0.000 0.317 189 A C -2.438 174.769 177.584 -0.628 0.000 1.149 189 A CA -1.278 50.264 52.037 -0.825 0.000 0.822 189 A CB 0.012 18.634 19.000 -0.630 0.000 1.131 189 A HN -0.116 nan 8.150 nan 0.000 0.493 190 P HA 0.173 nan 4.420 nan 0.000 0.271 190 P C -1.920 175.177 177.300 -0.338 0.000 1.216 190 P CA -1.093 61.687 63.100 -0.533 0.000 0.771 190 P CB 0.359 31.607 31.700 -0.753 0.000 0.864 191 P HA -0.155 nan 4.420 nan 0.000 0.225 191 P C 0.731 178.008 177.300 -0.039 0.000 1.148 191 P CA 1.442 64.482 63.100 -0.101 0.000 0.779 191 P CB 0.207 31.866 31.700 -0.069 0.000 0.780 192 Q N -1.804 117.980 119.800 -0.027 0.000 2.398 192 Q HA 0.035 4.391 4.340 0.027 0.000 0.204 192 Q C 0.870 176.956 176.000 0.144 0.000 0.932 192 Q CA 0.324 56.170 55.803 0.071 0.000 0.916 192 Q CB -0.551 28.239 28.738 0.088 0.000 1.024 192 Q HN 0.532 nan 8.270 nan 0.000 0.504 193 H N 0.367 119.348 119.070 -0.148 0.000 2.803 193 H HA -0.009 4.563 4.556 0.028 0.000 0.330 193 H C 0.753 176.103 175.328 0.037 0.000 1.057 193 H CA -0.491 55.528 56.048 -0.048 0.000 1.458 193 H CB 1.292 30.987 29.762 -0.112 0.000 1.470 193 H HN 0.105 nan 8.280 nan 0.000 0.560 194 L N 4.947 126.262 121.223 0.153 0.000 2.027 194 L HA -0.002 4.354 4.340 0.027 0.000 0.206 194 L C 0.532 177.421 176.870 0.033 0.000 1.074 194 L CA 1.680 56.575 54.840 0.092 0.000 0.745 194 L CB 0.137 42.242 42.059 0.077 0.000 0.898 194 L HN 0.492 nan 8.230 nan 0.000 0.433 195 I N 0.795 121.369 120.570 0.006 0.000 2.321 195 I HA 0.272 4.458 4.170 0.027 0.000 0.291 195 I C 0.030 176.240 176.117 0.156 0.000 0.998 195 I CA -0.394 60.837 61.300 -0.117 0.000 1.227 195 I CB 1.000 38.861 38.000 -0.231 0.000 1.368 195 I HN 0.126 nan 8.210 nan 0.000 0.466 196 R N 4.286 124.875 120.500 0.149 0.000 2.856 196 R HA 0.781 5.137 4.340 0.027 0.000 0.258 196 R C -1.144 175.311 176.300 0.259 0.000 1.066 196 R CA -0.981 55.308 56.100 0.315 0.000 1.045 196 R CB 2.414 32.837 30.300 0.204 0.000 1.178 196 R HN 0.304 nan 8.270 nan 0.000 0.499 197 V N 1.512 121.545 119.914 0.198 0.000 2.459 197 V HA 0.207 4.344 4.120 0.027 0.000 0.295 197 V C -0.189 175.929 176.094 0.040 0.000 1.029 197 V CA -0.678 61.632 62.300 0.016 0.000 0.874 197 V CB 1.462 33.206 31.823 -0.132 0.000 0.985 197 V HN 0.809 nan 8.190 nan 0.000 0.438 198 E N 3.290 123.505 120.200 0.023 0.000 2.202 198 E HA 0.671 5.037 4.350 0.027 0.000 0.272 198 E C 0.663 177.264 176.600 0.002 0.000 0.951 198 E CA -0.079 56.346 56.400 0.041 0.000 0.813 198 E CB 1.719 31.463 29.700 0.075 0.000 1.151 198 E HN 0.966 nan 8.360 nan 0.000 0.398 199 G N 2.509 111.305 108.800 -0.006 0.000 2.157 199 G HA2 -0.247 3.730 3.960 0.027 0.000 0.239 199 G HA3 -0.247 3.730 3.960 0.027 0.000 0.239 199 G C -0.312 174.540 174.900 -0.080 0.000 0.982 199 G CA 0.104 45.181 45.100 -0.039 0.000 0.650 199 G HN 0.634 nan 8.290 nan 0.000 0.527 200 N N 0.094 118.750 118.700 -0.073 0.000 2.540 200 N HA 0.390 5.146 4.740 0.027 0.000 0.275 200 N C 0.902 176.377 175.510 -0.059 0.000 1.053 200 N CA -0.617 52.379 53.050 -0.091 0.000 0.876 200 N CB 1.390 39.800 38.487 -0.129 0.000 1.284 200 N HN 0.130 nan 8.380 nan 0.000 0.518 201 L N 3.955 125.148 121.223 -0.051 0.000 2.362 201 L HA 0.151 4.507 4.340 0.027 0.000 0.219 201 L C 1.470 178.319 176.870 -0.034 0.000 1.134 201 L CA 1.470 56.291 54.840 -0.032 0.000 0.807 201 L CB 0.018 42.058 42.059 -0.031 0.000 0.927 201 L HN 0.456 nan 8.230 nan 0.000 0.447 202 R N -1.133 119.335 120.500 -0.053 0.000 2.356 202 R HA 0.177 4.533 4.340 0.027 0.000 0.234 202 R C 0.282 176.540 176.300 -0.069 0.000 0.929 202 R CA -0.226 55.841 56.100 -0.055 0.000 1.084 202 R CB 0.095 30.358 30.300 -0.063 0.000 1.105 202 R HN 0.175 nan 8.270 nan 0.000 0.515 203 V N 2.070 121.938 119.914 -0.077 0.000 2.720 203 V HA -0.100 4.037 4.120 0.027 0.000 0.307 203 V C 0.045 176.057 176.094 -0.136 0.000 1.071 203 V CA 0.764 62.981 62.300 -0.138 0.000 1.199 203 V CB 0.806 32.551 31.823 -0.130 0.000 0.900 203 V HN 0.299 nan 8.190 nan 0.000 0.494 204 E N 5.384 125.437 120.200 -0.245 0.000 2.256 204 E HA 0.424 4.790 4.350 0.027 0.000 0.268 204 E C -1.950 174.466 176.600 -0.306 0.000 0.877 204 E CA -0.713 55.592 56.400 -0.157 0.000 0.757 204 E CB 1.611 31.266 29.700 -0.075 0.000 1.183 204 E HN 0.701 nan 8.360 nan 0.000 0.418 205 Y N 2.619 122.913 120.300 -0.010 0.000 2.409 205 Y HA 0.493 5.059 4.550 0.026 0.000 0.339 205 Y C -0.409 175.526 175.900 0.058 0.000 1.033 205 Y CA -0.925 57.179 58.100 0.008 0.000 1.094 205 Y CB 1.716 40.054 38.460 -0.203 0.000 1.210 205 Y HN 0.439 nan 8.280 nan 0.000 0.456 206 L N 3.500 124.918 121.223 0.325 0.000 2.381 206 L HA 0.543 4.899 4.340 0.027 0.000 0.274 206 L C -1.527 175.546 176.870 0.337 0.000 0.988 206 L CA -0.583 54.404 54.840 0.245 0.000 0.824 206 L CB 1.379 43.527 42.059 0.149 0.000 1.263 206 L HN 0.515 nan 8.230 nan 0.000 0.410 207 D N 3.796 124.367 120.400 0.285 0.000 2.359 207 D HA 0.176 4.833 4.640 0.027 0.000 0.230 207 D C -0.559 175.873 176.300 0.221 0.000 1.118 207 D CA -0.040 54.151 54.000 0.317 0.000 0.844 207 D CB 1.101 42.080 40.800 0.298 0.000 1.059 207 D HN 0.469 nan 8.370 nan 0.000 0.493 208 D N 1.549 122.056 120.400 0.179 0.000 2.450 208 D HA -0.049 4.607 4.640 0.027 0.000 0.247 208 D C 1.391 177.754 176.300 0.104 0.000 1.162 208 D CA -0.066 53.991 54.000 0.095 0.000 0.879 208 D CB 0.969 41.784 40.800 0.025 0.000 1.163 208 D HN 0.449 nan 8.370 nan 0.000 0.472 209 R N 3.335 123.883 120.500 0.080 0.000 2.189 209 R HA -0.082 4.274 4.340 0.027 0.000 0.223 209 R C 0.881 177.190 176.300 0.015 0.000 1.092 209 R CA 0.841 57.007 56.100 0.109 0.000 0.989 209 R CB 0.025 30.374 30.300 0.082 0.000 0.876 209 R HN 0.311 nan 8.270 nan 0.000 0.457 210 N N 0.439 119.064 118.700 -0.125 0.000 2.428 210 N HA -0.068 4.688 4.740 0.027 0.000 0.181 210 N C 1.669 176.792 175.510 -0.645 0.000 1.028 210 N CA 1.904 54.783 53.050 -0.285 0.000 0.877 210 N CB 0.019 38.412 38.487 -0.157 0.000 1.064 210 N HN 0.434 nan 8.380 nan 0.000 0.434 211 T N -1.916 112.357 114.554 -0.468 0.000 3.081 211 T HA 0.087 4.453 4.350 0.027 0.000 0.255 211 T C 0.438 174.847 174.700 -0.485 0.000 1.113 211 T CA 0.033 61.846 62.100 -0.478 0.000 1.082 211 T CB -0.290 68.458 68.868 -0.200 0.000 0.939 211 T HN 0.120 nan 8.240 nan 0.000 0.506 212 F N -0.050 119.910 119.950 0.017 0.000 2.871 212 F HA -0.187 4.355 4.527 0.026 0.000 0.326 212 F C 0.632 176.418 175.800 -0.023 0.000 0.675 212 F CA -0.230 57.783 58.000 0.022 0.000 1.188 212 F CB -2.299 36.707 39.000 0.011 0.000 1.567 212 F HN 0.261 nan 8.300 nan 0.000 0.325 213 R N 0.773 121.302 120.500 0.049 0.000 2.582 213 R HA 0.356 4.712 4.340 0.027 0.000 0.271 213 R C 0.219 176.537 176.300 0.030 0.000 1.078 213 R CA -0.348 55.717 56.100 -0.058 0.000 1.127 213 R CB 0.379 30.647 30.300 -0.053 0.000 1.038 213 R HN 0.438 nan 8.270 nan 0.000 0.500 214 H N -0.183 118.810 119.070 -0.128 0.000 2.487 214 H HA 0.266 4.838 4.556 0.027 0.000 0.333 214 H C 0.119 175.339 175.328 -0.180 0.000 1.114 214 H CA -0.527 55.328 56.048 -0.320 0.000 1.310 214 H CB 1.484 30.749 29.762 -0.829 0.000 1.462 214 H HN 0.655 nan 8.280 nan 0.000 0.516 215 S N 1.671 117.434 115.700 0.104 0.000 2.638 215 S HA 0.542 5.028 4.470 0.027 0.000 0.274 215 S C -1.310 173.401 174.600 0.186 0.000 1.157 215 S CA -0.921 57.341 58.200 0.104 0.000 0.826 215 S CB 1.980 65.217 63.200 0.061 0.000 1.139 215 S HN 0.414 nan 8.310 nan 0.000 0.474 216 V N 0.802 120.758 119.914 0.070 0.000 2.709 216 V HA 0.883 5.019 4.120 0.027 0.000 0.308 216 V C -1.185 174.859 176.094 -0.084 0.000 1.062 216 V CA -0.473 61.752 62.300 -0.125 0.000 0.901 216 V CB 1.560 33.270 31.823 -0.188 0.000 1.003 216 V HN 1.184 nan 8.190 nan 0.000 0.425 217 V N 7.287 127.103 119.914 -0.163 0.000 2.789 217 V HA 0.907 5.044 4.120 0.027 0.000 0.311 217 V C -0.951 175.073 176.094 -0.116 0.000 1.073 217 V CA 0.168 62.420 62.300 -0.081 0.000 0.921 217 V CB 2.276 34.071 31.823 -0.047 0.000 1.009 217 V HN 1.367 nan 8.190 nan 0.000 0.426 218 V N 3.441 123.310 119.914 -0.075 0.000 3.007 218 V HA 0.803 4.939 4.120 0.027 0.000 0.311 218 V C -2.931 173.126 176.094 -0.062 0.000 1.120 218 V CA -2.700 59.545 62.300 -0.091 0.000 0.980 218 V CB 1.823 33.572 31.823 -0.123 0.000 1.033 218 V HN 0.740 nan 8.190 nan 0.000 0.429 219 P HA 0.174 nan 4.420 nan 0.000 0.268 219 P C -1.127 176.141 177.300 -0.053 0.000 1.205 219 P CA 0.199 63.270 63.100 -0.048 0.000 0.771 219 P CB 0.023 31.684 31.700 -0.065 0.000 0.858 220 Y N 3.221 123.446 120.300 -0.124 0.000 2.544 220 Y HA 0.116 4.682 4.550 0.025 0.000 0.330 220 Y C 0.284 176.105 175.900 -0.132 0.000 1.136 220 Y CA 0.643 58.659 58.100 -0.141 0.000 1.417 220 Y CB 0.328 38.684 38.460 -0.174 0.000 1.229 220 Y HN 0.314 nan 8.280 nan 0.000 0.532 221 E N 7.949 127.604 120.200 -0.908 0.000 2.238 221 E HA 0.357 4.724 4.350 0.027 0.000 0.267 221 E C -2.628 173.356 176.600 -1.027 0.000 0.887 221 E CA -2.329 53.641 56.400 -0.718 0.000 0.769 221 E CB 1.612 31.073 29.700 -0.397 0.000 1.187 221 E HN 0.473 nan 8.360 nan 0.000 0.416 222 P HA 0.185 nan 4.420 nan 0.000 0.272 222 P C -2.461 174.671 177.300 -0.280 0.000 1.240 222 P CA -1.157 61.763 63.100 -0.300 0.000 0.791 222 P CB -0.418 31.233 31.700 -0.081 0.000 0.978 223 P HA 0.025 nan 4.420 nan 0.000 0.267 223 P C -0.106 177.095 177.300 -0.165 0.000 1.200 223 P CA 0.315 63.289 63.100 -0.211 0.000 0.772 223 P CB 0.212 31.788 31.700 -0.206 0.000 0.855 224 E N 0.796 120.900 120.200 -0.160 0.000 2.408 224 E HA 0.068 4.434 4.350 0.027 0.000 0.259 224 E C 0.102 176.645 176.600 -0.096 0.000 1.110 224 E CA -0.352 55.976 56.400 -0.121 0.000 0.929 224 E CB 0.080 29.712 29.700 -0.113 0.000 0.971 224 E HN 0.301 nan 8.360 nan 0.000 0.438 225 V N -0.960 118.909 119.914 -0.074 0.000 2.644 225 V HA 0.289 4.425 4.120 0.027 0.000 0.305 225 V C 1.308 177.371 176.094 -0.052 0.000 1.053 225 V CA 0.595 62.862 62.300 -0.055 0.000 1.186 225 V CB -0.212 31.585 31.823 -0.043 0.000 0.895 225 V HN 0.913 nan 8.190 nan 0.000 0.490 226 G N 2.261 111.035 108.800 -0.044 0.000 2.199 226 G HA2 -0.240 3.736 3.960 0.027 0.000 0.254 226 G HA3 -0.240 3.736 3.960 0.027 0.000 0.254 226 G C 0.373 175.244 174.900 -0.049 0.000 0.982 226 G CA 0.413 45.491 45.100 -0.036 0.000 0.632 226 G HN 1.622 nan 8.290 nan 0.000 0.529 227 S N -0.405 115.247 115.700 -0.080 0.000 2.537 227 S HA 0.618 5.104 4.470 0.027 0.000 0.301 227 S C 0.261 174.760 174.600 -0.169 0.000 1.092 227 S CA -0.125 58.000 58.200 -0.125 0.000 1.048 227 S CB 1.455 64.562 63.200 -0.155 0.000 1.053 227 S HN 0.116 nan 8.310 nan 0.000 0.501 228 D N 1.356 121.601 120.400 -0.259 0.000 2.369 228 D HA 0.217 4.873 4.640 0.027 0.000 0.211 228 D C 0.261 176.152 176.300 -0.682 0.000 1.077 228 D CA 0.323 54.127 54.000 -0.328 0.000 0.842 228 D CB 0.086 40.785 40.800 -0.170 0.000 0.947 228 D HN 0.611 nan 8.370 nan 0.000 0.509 229 C N -1.752 117.112 119.300 -0.726 0.000 3.288 229 C HA 0.648 5.124 4.460 0.027 0.000 0.318 229 C C -0.204 174.500 174.990 -0.477 0.000 1.356 229 C CA -0.802 57.702 59.018 -0.856 0.000 1.359 229 C CB 1.351 28.101 27.740 -1.649 0.000 1.688 229 C HN -0.055 nan 8.230 nan 0.000 0.467 230 T N 2.499 116.835 114.554 -0.363 0.000 2.744 230 T HA 0.563 4.929 4.350 0.027 0.000 0.291 230 T C 0.068 174.627 174.700 -0.234 0.000 0.957 230 T CA 0.248 62.177 62.100 -0.286 0.000 1.002 230 T CB 0.949 69.637 68.868 -0.299 0.000 0.919 230 T HN 0.852 nan 8.240 nan 0.000 0.468 231 T N 4.449 118.864 114.554 -0.231 0.000 2.795 231 T HA 0.569 4.935 4.350 0.027 0.000 0.282 231 T C 0.123 174.679 174.700 -0.240 0.000 0.980 231 T CA -0.465 61.526 62.100 -0.181 0.000 1.012 231 T CB 0.531 69.321 68.868 -0.131 0.000 0.936 231 T HN 0.408 nan 8.240 nan 0.000 0.457 232 I N 2.437 122.890 120.570 -0.195 0.000 2.441 232 I HA 0.317 4.503 4.170 0.027 0.000 0.295 232 I C 0.069 176.041 176.117 -0.241 0.000 0.994 232 I CA -0.867 60.230 61.300 -0.338 0.000 1.144 232 I CB 1.497 39.223 38.000 -0.456 0.000 1.314 232 I HN 0.631 nan 8.210 nan 0.000 0.445 233 H N 5.532 124.413 119.070 -0.314 0.000 2.641 233 H HA 0.309 4.881 4.556 0.027 0.000 0.295 233 H C -1.194 173.998 175.328 -0.226 0.000 1.070 233 H CA -0.651 55.291 56.048 -0.176 0.000 1.257 233 H CB 0.693 30.404 29.762 -0.085 0.000 1.393 233 H HN 0.378 nan 8.280 nan 0.000 0.464 234 Y N 1.872 122.282 120.300 0.184 0.000 2.335 234 Y HA 0.171 4.738 4.550 0.029 0.000 0.323 234 Y C 0.422 176.371 175.900 0.081 0.000 1.224 234 Y CA -0.506 57.650 58.100 0.093 0.000 1.241 234 Y CB 0.987 39.508 38.460 0.100 0.000 1.235 234 Y HN 0.593 nan 8.280 nan 0.000 0.492 235 N N 0.884 119.689 118.700 0.174 0.000 2.269 235 N HA 0.381 5.137 4.740 0.027 0.000 0.304 235 N C -1.979 173.524 175.510 -0.012 0.000 1.072 235 N CA -0.817 52.315 53.050 0.138 0.000 0.802 235 N CB 1.544 40.093 38.487 0.103 0.000 1.348 235 N HN 0.392 nan 8.380 nan 0.000 0.484 236 Y N 1.356 121.726 120.300 0.117 0.000 2.331 236 Y HA 0.306 4.880 4.550 0.041 0.000 0.338 236 Y C 0.633 176.547 175.900 0.022 0.000 0.992 236 Y CA -0.756 57.388 58.100 0.073 0.000 1.121 236 Y CB 1.358 39.854 38.460 0.060 0.000 1.184 236 Y HN 0.442 nan 8.280 nan 0.000 0.469 237 M N 1.814 121.477 119.600 0.105 0.000 2.419 237 M HA 0.221 4.717 4.480 0.027 0.000 0.252 237 M C -0.682 175.537 176.300 -0.135 0.000 1.143 237 M CA 0.205 55.498 55.300 -0.011 0.000 0.985 237 M CB -0.627 31.968 32.600 -0.008 0.000 1.489 237 M HN 0.505 nan 8.290 nan 0.000 0.484 238 C N 0.591 119.861 119.300 -0.051 0.000 2.994 238 C HA 0.492 4.968 4.460 0.027 0.000 0.305 238 C C 0.174 175.173 174.990 0.015 0.000 1.251 238 C CA -1.292 57.678 59.018 -0.081 0.000 1.478 238 C CB 2.109 29.896 27.740 0.078 0.000 1.922 238 C HN 0.380 nan 8.230 nan 0.000 0.472 239 N N 1.016 119.742 118.700 0.045 0.000 2.482 239 N HA 0.118 4.874 4.740 0.027 0.000 0.260 239 N C 1.024 176.574 175.510 0.067 0.000 1.236 239 N CA 0.091 53.178 53.050 0.062 0.000 0.938 239 N CB 1.048 39.586 38.487 0.085 0.000 1.128 239 N HN 0.663 nan 8.380 nan 0.000 0.448 240 S N 0.476 116.198 115.700 0.037 0.000 2.402 240 S HA -0.167 4.319 4.470 0.027 0.000 0.233 240 S C 1.864 176.495 174.600 0.050 0.000 1.030 240 S CA 1.594 59.815 58.200 0.035 0.000 1.003 240 S CB -0.195 63.003 63.200 -0.003 0.000 0.813 240 S HN 0.770 nan 8.310 nan 0.000 0.477 241 S N -0.055 115.677 115.700 0.052 0.000 2.522 241 S HA 0.031 4.517 4.470 0.027 0.000 0.227 241 S C 0.771 175.409 174.600 0.064 0.000 0.986 241 S CA -0.160 58.070 58.200 0.050 0.000 0.929 241 S CB -0.948 62.281 63.200 0.049 0.000 0.769 241 S HN 0.420 nan 8.310 nan 0.000 0.529 242 C N 3.686 123.044 119.300 0.097 0.000 2.519 242 C HA 0.147 4.623 4.460 0.027 0.000 0.402 242 C C 0.925 175.963 174.990 0.081 0.000 1.475 242 C CA -0.370 58.721 59.018 0.123 0.000 1.504 242 C CB -1.737 26.120 27.740 0.195 0.000 2.454 242 C HN 0.750 nan 8.230 nan 0.000 0.615 243 M N 4.506 124.141 119.600 0.057 0.000 2.252 243 M HA 0.353 4.849 4.480 0.027 0.000 0.348 243 M C 1.275 177.600 176.300 0.041 0.000 1.334 243 M CA 1.849 57.168 55.300 0.032 0.000 1.071 243 M CB 0.124 32.733 32.600 0.014 0.000 1.763 243 M HN 1.019 nan 8.290 nan 0.000 0.452 244 G N 2.851 111.668 108.800 0.028 0.000 2.184 244 G HA2 -0.240 3.736 3.960 0.027 0.000 0.264 244 G HA3 -0.240 3.736 3.960 0.027 0.000 0.264 244 G C 0.200 175.136 174.900 0.059 0.000 0.975 244 G CA 0.336 45.457 45.100 0.035 0.000 0.642 244 G HN 1.163 nan 8.290 nan 0.000 0.536 245 G N -0.910 107.936 108.800 0.077 0.000 3.306 245 G HA2 0.534 4.510 3.960 0.027 0.000 0.202 245 G HA3 0.534 4.510 3.960 0.027 0.000 0.202 245 G C 1.357 176.329 174.900 0.120 0.000 1.673 245 G CA 0.450 45.616 45.100 0.110 0.000 0.776 245 G HN 0.244 nan 8.290 nan 0.000 0.740 246 M N 0.035 119.728 119.600 0.156 0.000 2.213 246 M HA -0.001 4.496 4.480 0.027 0.000 0.263 246 M C 1.104 177.426 176.300 0.036 0.000 1.062 246 M CA 1.154 56.571 55.300 0.195 0.000 1.105 246 M CB -0.229 32.489 32.600 0.198 0.000 1.385 246 M HN 0.469 nan 8.290 nan 0.000 0.417 247 N N 1.581 120.294 118.700 0.022 0.000 2.725 247 N HA -0.223 4.533 4.740 0.027 0.000 0.251 247 N C -0.656 174.829 175.510 -0.041 0.000 1.031 247 N CA 1.096 54.133 53.050 -0.023 0.000 0.720 247 N CB -0.738 37.705 38.487 -0.073 0.000 0.930 247 N HN 0.523 nan 8.380 nan 0.000 0.543 248 R N -2.979 117.517 120.500 -0.006 0.000 3.953 248 R HA -0.261 4.095 4.340 0.027 0.000 0.340 248 R C -0.486 175.801 176.300 -0.021 0.000 1.195 248 R CA 1.433 57.531 56.100 -0.005 0.000 0.929 248 R CB -1.756 28.542 30.300 -0.004 0.000 1.402 248 R HN 0.496 nan 8.270 nan 0.000 0.540 249 R N 1.883 122.358 120.500 -0.042 0.000 2.265 249 R HA 0.238 4.594 4.340 0.027 0.000 0.314 249 R C -1.999 174.354 176.300 0.088 0.000 1.053 249 R CA -1.743 54.332 56.100 -0.041 0.000 0.931 249 R CB 0.572 30.696 30.300 -0.293 0.000 1.024 249 R HN -0.062 nan 8.270 nan 0.000 0.457 250 P HA 0.050 nan 4.420 nan 0.000 0.271 250 P C -0.421 176.935 177.300 0.094 0.000 1.218 250 P CA 0.041 63.166 63.100 0.042 0.000 0.780 250 P CB 0.593 32.300 31.700 0.010 0.000 0.901 251 I N -0.507 120.056 120.570 -0.011 0.000 2.797 251 I HA 0.553 4.739 4.170 0.027 0.000 0.307 251 I C -0.700 175.342 176.117 -0.124 0.000 1.033 251 I CA -1.535 59.717 61.300 -0.081 0.000 1.071 251 I CB 1.694 39.594 38.000 -0.167 0.000 1.255 251 I HN 0.065 nan 8.210 nan 0.000 0.445 252 L N 2.687 123.825 121.223 -0.143 0.000 2.334 252 L HA 0.521 4.877 4.340 0.027 0.000 0.275 252 L C -0.142 176.557 176.870 -0.285 0.000 1.036 252 L CA -0.628 54.092 54.840 -0.200 0.000 0.807 252 L CB 1.802 43.783 42.059 -0.130 0.000 1.231 252 L HN 0.663 nan 8.230 nan 0.000 0.438 253 T N 3.305 117.547 114.554 -0.521 0.000 2.767 253 T HA 0.535 4.901 4.350 0.027 0.000 0.288 253 T C -0.014 174.433 174.700 -0.422 0.000 0.963 253 T CA -0.215 61.557 62.100 -0.546 0.000 1.019 253 T CB 0.825 69.192 68.868 -0.835 0.000 0.923 253 T HN 0.259 nan 8.240 nan 0.000 0.468 254 I N 4.467 124.918 120.570 -0.198 0.000 2.321 254 I HA 0.345 4.531 4.170 0.027 0.000 0.291 254 I C -0.329 175.802 176.117 0.024 0.000 0.998 254 I CA -0.808 60.460 61.300 -0.054 0.000 1.227 254 I CB 0.998 38.988 38.000 -0.017 0.000 1.368 254 I HN 0.330 nan 8.210 nan 0.000 0.466 255 I N 5.154 125.816 120.570 0.152 0.000 2.339 255 I HA 0.275 4.461 4.170 0.027 0.000 0.290 255 I C 0.331 176.624 176.117 0.294 0.000 0.994 255 I CA -0.174 61.277 61.300 0.251 0.000 1.191 255 I CB 1.219 39.475 38.000 0.427 0.000 1.343 255 I HN 0.482 nan 8.210 nan 0.000 0.458 256 T N 6.995 121.654 114.554 0.174 0.000 2.829 256 T HA 0.559 4.925 4.350 0.027 0.000 0.280 256 T C -0.823 173.854 174.700 -0.038 0.000 0.999 256 T CA -0.491 61.680 62.100 0.118 0.000 0.983 256 T CB 1.092 70.016 68.868 0.093 0.000 0.968 256 T HN 0.313 nan 8.240 nan 0.000 0.446 257 L N 4.797 125.900 121.223 -0.200 0.000 2.276 257 L HA 0.570 4.926 4.340 0.027 0.000 0.286 257 L C -0.129 176.657 176.870 -0.140 0.000 1.061 257 L CA 0.257 54.896 54.840 -0.335 0.000 0.807 257 L CB 0.856 42.502 42.059 -0.688 0.000 1.177 257 L HN 0.743 nan 8.230 nan 0.000 0.429 258 E N 1.829 121.962 120.200 -0.113 0.000 2.312 258 E HA 0.342 4.708 4.350 0.027 0.000 0.267 258 E C -1.259 175.303 176.600 -0.063 0.000 0.894 258 E CA -0.907 55.464 56.400 -0.049 0.000 0.773 258 E CB 1.729 31.414 29.700 -0.024 0.000 1.241 258 E HN 0.659 nan 8.360 nan 0.000 0.432 259 D N -0.063 120.319 120.400 -0.031 0.000 2.447 259 D HA -0.031 4.626 4.640 0.027 0.000 0.265 259 D C 0.998 177.281 176.300 -0.028 0.000 1.250 259 D CA -0.340 53.639 54.000 -0.036 0.000 1.046 259 D CB 0.400 41.194 40.800 -0.010 0.000 1.095 259 D HN 0.338 nan 8.370 nan 0.000 0.555 260 S N -1.282 114.403 115.700 -0.025 0.000 2.474 260 S HA -0.110 4.376 4.470 0.027 0.000 0.235 260 S C 1.448 176.041 174.600 -0.011 0.000 0.997 260 S CA 0.667 58.856 58.200 -0.019 0.000 0.949 260 S CB -0.504 62.685 63.200 -0.018 0.000 0.766 260 S HN 0.361 nan 8.310 nan 0.000 0.517 261 S N 0.253 115.950 115.700 -0.006 0.000 2.556 261 S HA 0.489 4.976 4.470 0.027 0.000 0.216 261 S C 1.367 175.967 174.600 0.001 0.000 0.970 261 S CA 0.257 58.456 58.200 -0.001 0.000 0.912 261 S CB 0.244 63.445 63.200 0.002 0.000 0.790 261 S HN 1.024 nan 8.310 nan 0.000 0.504 262 G N 2.255 111.055 108.800 -0.000 0.000 2.157 262 G HA2 -0.213 3.764 3.960 0.027 0.000 0.239 262 G HA3 -0.213 3.764 3.960 0.027 0.000 0.239 262 G C -0.195 174.711 174.900 0.011 0.000 0.982 262 G CA -0.532 44.570 45.100 0.004 0.000 0.650 262 G HN 0.460 nan 8.290 nan 0.000 0.527 263 N N 0.331 119.040 118.700 0.014 0.000 2.518 263 N HA 0.301 5.058 4.740 0.027 0.000 0.266 263 N C 0.395 175.931 175.510 0.043 0.000 1.196 263 N CA -0.293 52.773 53.050 0.026 0.000 0.947 263 N CB 1.499 40.004 38.487 0.029 0.000 1.098 263 N HN 0.338 nan 8.380 nan 0.000 0.450 264 L N 2.820 124.081 121.223 0.062 0.000 2.534 264 L HA -0.006 4.350 4.340 0.027 0.000 0.271 264 L C 0.719 177.702 176.870 0.189 0.000 1.178 264 L CA 0.655 55.564 54.840 0.115 0.000 0.907 264 L CB 0.038 42.167 42.059 0.115 0.000 1.164 264 L HN 0.549 nan 8.230 nan 0.000 0.482 265 L N 4.772 126.091 121.223 0.160 0.000 2.642 265 L HA 0.501 4.858 4.340 0.027 0.000 0.233 265 L C 0.879 177.792 176.870 0.072 0.000 1.077 265 L CA 0.288 55.226 54.840 0.163 0.000 0.879 265 L CB 0.108 42.206 42.059 0.065 0.000 1.151 265 L HN 0.816 nan 8.230 nan 0.000 0.495 266 G N 0.147 109.001 108.800 0.089 0.000 2.556 266 G HA2 0.513 4.489 3.960 0.027 0.000 0.294 266 G HA3 0.513 4.489 3.960 0.027 0.000 0.294 266 G C -1.910 173.191 174.900 0.334 0.000 1.516 266 G CA -0.537 44.601 45.100 0.063 0.000 0.824 266 G HN -0.097 nan 8.290 nan 0.000 0.535 267 R N 0.673 121.456 120.500 0.472 0.000 2.584 267 R HA 0.576 4.933 4.340 0.027 0.000 0.276 267 R C -1.512 174.977 176.300 0.315 0.000 1.046 267 R CA -0.769 55.587 56.100 0.428 0.000 0.906 267 R CB 1.723 32.213 30.300 0.317 0.000 1.215 267 R HN 0.601 nan 8.270 nan 0.000 0.449 268 N N 0.145 119.007 118.700 0.270 0.000 2.732 268 N HA 0.442 5.198 4.740 0.027 0.000 0.259 268 N C -1.706 173.920 175.510 0.193 0.000 1.402 268 N CA -0.482 52.645 53.050 0.128 0.000 0.829 268 N CB 2.349 40.788 38.487 -0.080 0.000 1.495 268 N HN 0.714 nan 8.380 nan 0.000 0.511 269 S N -0.645 115.182 115.700 0.212 0.000 2.615 269 S HA 0.854 5.340 4.470 0.027 0.000 0.269 269 S C -1.630 173.182 174.600 0.355 0.000 1.161 269 S CA -0.847 57.465 58.200 0.188 0.000 0.817 269 S CB 1.621 64.855 63.200 0.055 0.000 1.131 269 S HN 0.487 nan 8.310 nan 0.000 0.467 270 F N -1.328 118.692 119.950 0.117 0.000 2.678 270 F HA 0.763 5.293 4.527 0.006 0.000 0.308 270 F C -0.713 175.097 175.800 0.016 0.000 1.118 270 F CA -1.006 57.049 58.000 0.090 0.000 0.959 270 F CB 0.980 40.058 39.000 0.130 0.000 1.305 270 F HN 0.840 nan 8.300 nan 0.000 0.443 271 E N 1.293 121.550 120.200 0.096 0.000 2.366 271 E HA 0.613 4.979 4.350 0.027 0.000 0.266 271 E C -1.536 175.020 176.600 -0.073 0.000 1.051 271 E CA -0.639 55.725 56.400 -0.059 0.000 0.884 271 E CB 1.485 31.141 29.700 -0.074 0.000 1.006 271 E HN 0.611 nan 8.360 nan 0.000 0.417 272 V N 4.437 124.231 119.914 -0.200 0.000 2.588 272 V HA 0.383 4.519 4.120 0.027 0.000 0.304 272 V C -0.355 175.529 176.094 -0.349 0.000 1.042 272 V CA -0.775 61.353 62.300 -0.288 0.000 0.877 272 V CB 1.709 33.282 31.823 -0.418 0.000 0.996 272 V HN 0.662 nan 8.190 nan 0.000 0.425 273 R N 3.445 123.656 120.500 -0.482 0.000 2.310 273 R HA 0.698 5.055 4.340 0.027 0.000 0.324 273 R C -1.563 174.590 176.300 -0.245 0.000 0.955 273 R CA -0.366 55.512 56.100 -0.370 0.000 0.830 273 R CB 1.679 31.696 30.300 -0.472 0.000 1.154 273 R HN 0.559 nan 8.270 nan 0.000 0.458 274 V N 5.350 125.171 119.914 -0.154 0.000 2.407 274 V HA 0.413 4.549 4.120 0.027 0.000 0.278 274 V C 0.155 176.249 176.094 -0.000 0.000 1.037 274 V CA -0.474 61.780 62.300 -0.077 0.000 0.900 274 V CB 0.691 32.487 31.823 -0.045 0.000 0.983 274 V HN 1.019 nan 8.190 nan 0.000 0.459 275 C N 2.360 121.684 119.300 0.040 0.000 3.311 275 C HA 0.834 5.310 4.460 0.027 0.000 0.325 275 C C 1.285 176.317 174.990 0.072 0.000 1.352 275 C CA -0.254 58.803 59.018 0.066 0.000 1.308 275 C CB 1.255 29.050 27.740 0.092 0.000 1.619 275 C HN 0.925 nan 8.230 nan 0.000 0.469 276 A N -0.668 122.192 122.820 0.067 0.000 1.969 276 A HA 0.140 4.476 4.320 0.027 0.000 0.218 276 A C 0.965 178.583 177.584 0.057 0.000 1.169 276 A CA 1.680 53.754 52.037 0.061 0.000 0.635 276 A CB -0.570 18.463 19.000 0.056 0.000 0.810 276 A HN 1.140 nan 8.150 nan 0.000 0.445 277 C N -0.557 118.779 119.300 0.061 0.000 3.003 277 C HA 0.401 4.878 4.460 0.027 0.000 0.241 277 C C -1.791 173.233 174.990 0.056 0.000 1.224 277 C CA -0.842 58.204 59.018 0.047 0.000 1.560 277 C CB 0.412 28.170 27.740 0.031 0.000 1.768 277 C HN 0.354 nan 8.230 nan 0.000 0.440 278 P HA -0.083 nan 4.420 nan 0.000 0.216 278 P C 1.729 179.000 177.300 -0.047 0.000 1.150 278 P CA 1.650 64.818 63.100 0.113 0.000 0.837 278 P CB 0.246 32.036 31.700 0.151 0.000 0.786 279 G N 0.142 108.912 108.800 -0.050 0.000 2.414 279 G HA2 -0.270 3.706 3.960 0.027 0.000 0.215 279 G HA3 -0.270 3.706 3.960 0.027 0.000 0.215 279 G C 1.715 176.534 174.900 -0.136 0.000 1.188 279 G CA 0.751 45.789 45.100 -0.103 0.000 0.783 279 G HN 0.196 nan 8.290 nan 0.000 0.537 280 R N 0.510 120.963 120.500 -0.077 0.000 2.094 280 R HA -0.142 4.214 4.340 0.027 0.000 0.239 280 R C 2.010 178.252 176.300 -0.098 0.000 1.137 280 R CA 2.191 58.251 56.100 -0.067 0.000 0.943 280 R CB -0.434 29.850 30.300 -0.026 0.000 0.850 280 R HN 0.232 nan 8.270 nan 0.000 0.433 281 D N -0.266 120.082 120.400 -0.086 0.000 2.149 281 D HA -0.143 4.513 4.640 0.027 0.000 0.201 281 D C 1.919 178.043 176.300 -0.294 0.000 0.972 281 D CA 0.914 54.880 54.000 -0.057 0.000 0.835 281 D CB -0.341 40.540 40.800 0.136 0.000 0.966 281 D HN 0.306 nan 8.370 nan 0.000 0.476 282 R N 1.222 121.259 120.500 -0.771 0.000 2.115 282 R HA -0.183 4.173 4.340 0.027 0.000 0.239 282 R C 2.225 178.195 176.300 -0.550 0.000 1.133 282 R CA 1.563 56.845 56.100 -1.363 0.000 0.935 282 R CB 0.029 29.616 30.300 -1.187 0.000 0.853 282 R HN 0.106 nan 8.270 nan 0.000 0.433 283 R N -0.547 119.753 120.500 -0.333 0.000 2.115 283 R HA -0.157 4.200 4.340 0.027 0.000 0.239 283 R C 2.309 178.540 176.300 -0.114 0.000 1.133 283 R CA 2.264 58.258 56.100 -0.178 0.000 0.935 283 R CB -1.092 29.131 30.300 -0.128 0.000 0.853 283 R HN 0.328 nan 8.270 nan 0.000 0.433 284 T N 1.035 115.536 114.554 -0.089 0.000 2.869 284 T HA -0.158 4.209 4.350 0.027 0.000 0.270 284 T C 1.368 176.061 174.700 -0.011 0.000 1.082 284 T CA 1.625 63.705 62.100 -0.034 0.000 1.123 284 T CB -0.131 68.733 68.868 -0.008 0.000 0.856 284 T HN 0.469 nan 8.240 nan 0.000 0.499 285 E N 0.094 120.286 120.200 -0.015 0.000 2.307 285 E HA 0.081 4.447 4.350 0.027 0.000 0.195 285 E C 1.818 178.408 176.600 -0.017 0.000 0.975 285 E CA 0.278 56.694 56.400 0.026 0.000 0.878 285 E CB 0.223 30.009 29.700 0.144 0.000 0.845 285 E HN 0.446 nan 8.360 nan 0.000 0.488 286 E N -0.279 119.878 120.200 -0.072 0.000 2.481 286 E HA -0.006 4.360 4.350 0.027 0.000 0.198 286 E C 1.433 177.996 176.600 -0.063 0.000 1.027 286 E CA 0.378 56.731 56.400 -0.078 0.000 0.900 286 E CB 0.605 30.230 29.700 -0.125 0.000 0.993 286 E HN 0.290 nan 8.360 nan 0.000 0.482 287 E N 0.278 120.447 120.200 -0.053 0.000 2.434 287 E HA -0.028 4.338 4.350 0.027 0.000 0.207 287 E C 0.713 177.297 176.600 -0.027 0.000 0.929 287 E CA 0.333 56.709 56.400 -0.040 0.000 1.001 287 E CB -0.310 29.365 29.700 -0.041 0.000 1.016 287 E HN 0.127 nan 8.360 nan 0.000 0.502 288 N N 0.000 118.687 118.700 -0.022 0.000 1.763 288 N HA 0.000 4.756 4.740 0.027 0.000 0.220 288 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 288 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667