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 2ata_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 EENLRK 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 0.000 174.596 174.600 -0.006 0.000 1.055 96 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 96 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 97 V N 2.764 122.674 119.914 -0.007 0.000 2.612 97 V HA 0.478 4.599 4.120 0.001 0.000 0.301 97 V C -2.483 173.606 176.094 -0.007 0.000 1.059 97 V CA -1.320 60.980 62.300 -0.001 0.000 0.886 97 V CB 1.207 33.035 31.823 0.009 0.000 1.007 97 V HN 0.792 nan 8.190 nan 0.000 0.426 98 P HA 0.154 nan 4.420 nan 0.000 0.267 98 P C 0.034 177.333 177.300 -0.001 0.000 1.200 98 P CA 0.223 63.317 63.100 -0.010 0.000 0.772 98 P CB 0.509 32.200 31.700 -0.015 0.000 0.855 99 S N 1.303 117.005 115.700 0.005 0.000 2.562 99 S HA 0.025 4.495 4.470 0.001 0.000 0.281 99 S C 0.793 175.407 174.600 0.023 0.000 1.333 99 S CA -0.326 57.881 58.200 0.012 0.000 1.052 99 S CB 0.084 63.292 63.200 0.013 0.000 0.884 99 S HN 0.559 nan 8.310 nan 0.000 0.506 100 Q N 2.922 122.737 119.800 0.024 0.000 2.188 100 Q HA 0.294 4.634 4.340 0.001 0.000 0.212 100 Q C -0.022 176.009 176.000 0.053 0.000 0.846 100 Q CA -0.431 55.391 55.803 0.032 0.000 0.989 100 Q CB 0.014 28.762 28.738 0.016 0.000 1.114 100 Q HN 0.562 nan 8.270 nan 0.000 0.488 101 K N 2.028 122.462 120.400 0.057 0.000 2.383 101 K HA 0.109 4.430 4.320 0.001 0.000 0.286 101 K C -0.688 175.982 176.600 0.117 0.000 1.051 101 K CA -0.023 56.306 56.287 0.070 0.000 0.974 101 K CB 0.687 33.216 32.500 0.048 0.000 0.968 101 K HN 0.034 nan 8.250 nan 0.000 0.475 102 T N 4.326 118.947 114.554 0.112 0.000 2.871 102 T HA -0.092 4.258 4.350 0.001 0.000 0.296 102 T C -0.842 173.987 174.700 0.216 0.000 0.998 102 T CA 0.564 62.745 62.100 0.135 0.000 1.162 102 T CB -0.085 68.838 68.868 0.091 0.000 0.947 102 T HN 0.429 nan 8.240 nan 0.000 0.536 103 Y N 2.709 123.058 120.300 0.082 0.000 2.317 103 Y HA 0.280 4.829 4.550 -0.001 0.000 0.325 103 Y C 0.669 176.651 175.900 0.137 0.000 1.066 103 Y CA -1.170 56.986 58.100 0.093 0.000 1.203 103 Y CB 0.822 39.340 38.460 0.097 0.000 1.127 103 Y HN 0.666 nan 8.280 nan 0.000 0.451 104 Q N 4.100 123.826 119.800 -0.124 0.000 2.187 104 Q HA 0.221 4.561 4.340 0.001 0.000 0.199 104 Q C 1.158 176.907 176.000 -0.417 0.000 0.957 104 Q CA 0.866 56.561 55.803 -0.180 0.000 0.857 104 Q CB 0.161 28.859 28.738 -0.067 0.000 0.929 104 Q HN 1.046 nan 8.270 nan 0.000 0.453 105 G N 0.449 108.750 108.800 -0.832 0.000 2.752 105 G HA2 -0.311 3.649 3.960 0.001 0.000 0.234 105 G HA3 -0.311 3.649 3.960 0.001 0.000 0.234 105 G C 0.429 175.139 174.900 -0.317 0.000 1.367 105 G CA -0.056 44.528 45.100 -0.860 0.000 0.879 105 G HN 0.256 nan 8.290 nan 0.000 0.563 106 S N -0.724 114.790 115.700 -0.310 0.000 2.447 106 S HA -0.033 4.438 4.470 0.001 0.000 0.233 106 S C 1.591 175.842 174.600 -0.581 0.000 1.006 106 S CA 2.174 60.110 58.200 -0.439 0.000 0.957 106 S CB -0.192 62.657 63.200 -0.585 0.000 0.773 106 S HN 0.509 nan 8.310 nan 0.000 0.507 107 Y N 0.925 121.175 120.300 -0.083 0.000 2.466 107 Y HA 0.356 4.905 4.550 -0.001 0.000 0.272 107 Y C 1.609 177.507 175.900 -0.004 0.000 1.169 107 Y CA -0.527 57.539 58.100 -0.058 0.000 1.285 107 Y CB -0.502 37.886 38.460 -0.119 0.000 1.078 107 Y HN 0.242 nan 8.280 nan 0.000 0.523 108 G N 1.388 110.212 108.800 0.040 0.000 2.371 108 G HA2 -0.353 3.607 3.960 0.001 0.000 0.299 108 G HA3 -0.353 3.607 3.960 0.001 0.000 0.299 108 G C -0.188 174.800 174.900 0.146 0.000 1.014 108 G CA -0.067 45.067 45.100 0.056 0.000 1.097 108 G HN 0.342 nan 8.290 nan 0.000 0.512 109 F N 1.282 121.219 119.950 -0.022 0.000 2.472 109 F HA 0.719 5.250 4.527 0.007 0.000 0.364 109 F C 0.586 176.406 175.800 0.033 0.000 1.090 109 F CA -1.111 56.896 58.000 0.011 0.000 1.188 109 F CB 0.538 39.520 39.000 -0.030 0.000 1.105 109 F HN 0.288 nan 8.300 nan 0.000 0.536 110 R N 4.781 125.128 120.500 -0.255 0.000 2.888 110 R HA 0.662 5.002 4.340 0.001 0.000 0.266 110 R C -1.250 174.827 176.300 -0.372 0.000 1.020 110 R CA -0.915 54.963 56.100 -0.370 0.000 0.963 110 R CB 1.719 31.924 30.300 -0.158 0.000 1.197 110 R HN 0.652 nan 8.270 nan 0.000 0.481 111 L N 0.314 121.331 121.223 -0.343 0.000 2.334 111 L HA 0.756 5.097 4.340 0.001 0.000 0.275 111 L C 0.437 177.045 176.870 -0.436 0.000 1.036 111 L CA -0.743 53.892 54.840 -0.341 0.000 0.807 111 L CB 1.840 43.675 42.059 -0.373 0.000 1.231 111 L HN 0.749 nan 8.230 nan 0.000 0.438 112 G N 1.083 109.564 108.800 -0.532 0.000 2.563 112 G HA2 0.748 4.709 3.960 0.001 0.000 0.302 112 G HA3 0.748 4.709 3.960 0.001 0.000 0.302 112 G C -1.560 172.762 174.900 -0.963 0.000 1.301 112 G CA -0.311 44.492 45.100 -0.496 0.000 0.965 112 G HN 0.294 nan 8.290 nan 0.000 0.480 113 F N -0.455 119.302 119.950 -0.321 0.000 2.603 113 F HA 0.533 5.091 4.527 0.052 0.000 0.317 113 F C 0.230 175.801 175.800 -0.382 0.000 1.066 113 F CA -1.026 56.710 58.000 -0.440 0.000 0.941 113 F CB 1.982 40.455 39.000 -0.877 0.000 1.291 113 F HN 0.128 nan 8.300 nan 0.000 0.472 114 L N 2.681 123.865 121.223 -0.065 0.000 2.380 114 L HA 0.244 4.584 4.340 0.001 0.000 0.273 114 L C -0.201 176.569 176.870 -0.167 0.000 1.138 114 L CA -0.449 54.359 54.840 -0.053 0.000 0.832 114 L CB 0.329 42.418 42.059 0.050 0.000 1.124 114 L HN 0.533 nan 8.230 nan 0.000 0.454 115 H N 2.457 121.617 119.070 0.150 0.000 2.818 115 H HA 0.110 4.660 4.556 -0.010 0.000 0.269 115 H C 0.529 175.920 175.328 0.104 0.000 1.277 115 H CA -0.089 56.046 56.048 0.144 0.000 1.290 115 H CB 0.879 30.714 29.762 0.122 0.000 1.479 115 H HN 0.614 nan 8.280 nan 0.000 0.507 116 S N 1.201 116.985 115.700 0.139 0.000 2.593 116 S HA 0.327 4.798 4.470 0.001 0.000 0.236 116 S C 1.161 175.808 174.600 0.077 0.000 0.991 116 S CA 0.053 58.313 58.200 0.100 0.000 0.963 116 S CB 0.706 63.955 63.200 0.082 0.000 0.865 116 S HN 0.865 nan 8.310 nan 0.000 0.488 117 G N 1.635 110.484 108.800 0.082 0.000 2.681 117 G HA2 -0.169 3.791 3.960 0.001 0.000 0.220 117 G HA3 -0.169 3.791 3.960 0.001 0.000 0.220 117 G C 0.138 175.045 174.900 0.012 0.000 1.353 117 G CA 0.166 45.293 45.100 0.044 0.000 0.872 117 G HN 1.283 nan 8.290 nan 0.000 0.557 118 T N -2.455 112.092 114.554 -0.011 0.000 3.339 118 T HA 0.737 5.088 4.350 0.001 0.000 0.292 118 T C 0.807 175.486 174.700 -0.036 0.000 1.012 118 T CA 1.277 63.350 62.100 -0.045 0.000 0.937 118 T CB 0.367 69.189 68.868 -0.076 0.000 1.164 118 T HN 2.261 nan 8.240 nan 0.000 0.509 119 A N 1.867 124.678 122.820 -0.014 0.000 2.561 119 A HA 0.304 4.624 4.320 0.001 0.000 0.234 119 A C 1.724 179.298 177.584 -0.016 0.000 1.055 119 A CA 0.171 52.202 52.037 -0.011 0.000 0.756 119 A CB 0.196 19.198 19.000 0.002 0.000 0.986 119 A HN 0.622 nan 8.150 nan 0.000 0.505 120 K N 1.261 121.651 120.400 -0.017 0.000 2.052 120 K HA -0.175 4.145 4.320 0.001 0.000 0.215 120 K C 1.033 177.628 176.600 -0.009 0.000 1.053 120 K CA 2.298 58.574 56.287 -0.019 0.000 0.934 120 K CB -0.151 32.342 32.500 -0.012 0.000 0.717 120 K HN 0.555 nan 8.250 nan 0.000 0.450 121 S N 0.331 116.033 115.700 0.004 0.000 2.562 121 S HA 0.146 4.617 4.470 0.001 0.000 0.246 121 S C -0.587 174.027 174.600 0.024 0.000 1.056 121 S CA -0.500 57.709 58.200 0.016 0.000 1.042 121 S CB 0.807 64.018 63.200 0.018 0.000 0.822 121 S HN 0.262 nan 8.310 nan 0.000 0.465 122 V N 1.992 121.919 119.914 0.021 0.000 2.872 122 V HA 0.021 4.142 4.120 0.001 0.000 0.307 122 V C 1.442 177.565 176.094 0.048 0.000 1.072 122 V CA 1.108 63.427 62.300 0.032 0.000 1.148 122 V CB 1.117 32.958 31.823 0.030 0.000 0.954 122 V HN 0.501 nan 8.190 nan 0.000 0.490 123 T N 4.303 118.888 114.554 0.052 0.000 2.821 123 T HA -0.029 4.321 4.350 0.001 0.000 0.267 123 T C 0.362 175.113 174.700 0.086 0.000 1.046 123 T CA 1.509 63.646 62.100 0.062 0.000 1.139 123 T CB -0.152 68.747 68.868 0.052 0.000 0.871 123 T HN 0.795 nan 8.240 nan 0.000 0.454 124 C N 1.081 120.437 119.300 0.094 0.000 2.811 124 C HA 0.669 5.130 4.460 0.001 0.000 0.352 124 C C -0.590 174.473 174.990 0.122 0.000 1.098 124 C CA -0.579 58.513 59.018 0.123 0.000 1.295 124 C CB 1.039 28.862 27.740 0.137 0.000 1.758 124 C HN 0.341 nan 8.230 nan 0.000 0.488 125 T N 3.431 118.075 114.554 0.150 0.000 2.883 125 T HA 0.676 5.027 4.350 0.001 0.000 0.301 125 T C -1.918 172.904 174.700 0.203 0.000 1.158 125 T CA -0.235 61.951 62.100 0.144 0.000 1.007 125 T CB 1.615 70.535 68.868 0.087 0.000 1.186 125 T HN 0.855 nan 8.240 nan 0.000 0.499 126 Y N 2.035 122.333 120.300 -0.004 0.000 2.409 126 Y HA 0.666 5.292 4.550 0.128 0.000 0.343 126 Y C -0.392 175.500 175.900 -0.013 0.000 0.973 126 Y CA -0.721 57.319 58.100 -0.101 0.000 1.064 126 Y CB 2.011 40.270 38.460 -0.335 0.000 1.207 126 Y HN 0.551 nan 8.280 nan 0.000 0.452 127 S N 8.004 123.258 115.700 -0.743 0.000 2.532 127 S HA 0.388 4.859 4.470 0.001 0.000 0.318 127 S C -2.194 171.900 174.600 -0.843 0.000 1.083 127 S CA -1.732 56.158 58.200 -0.517 0.000 1.131 127 S CB 0.936 64.066 63.200 -0.117 0.000 0.973 127 S HN 0.652 nan 8.310 nan 0.000 0.468 128 P HA -0.093 nan 4.420 nan 0.000 0.216 128 P C 1.493 178.721 177.300 -0.120 0.000 1.150 128 P CA 1.471 64.462 63.100 -0.183 0.000 0.843 128 P CB 0.068 31.814 31.700 0.077 0.000 0.787 129 A N -0.687 122.069 122.820 -0.107 0.000 1.917 129 A HA -0.168 4.152 4.320 0.001 0.000 0.219 129 A C 2.035 179.583 177.584 -0.061 0.000 1.182 129 A CA 1.712 53.714 52.037 -0.060 0.000 0.633 129 A CB -1.558 17.412 19.000 -0.049 0.000 0.819 129 A HN 0.186 nan 8.150 nan 0.000 0.448 130 L N -1.600 119.561 121.223 -0.103 0.000 2.640 130 L HA 0.130 4.471 4.340 0.001 0.000 0.230 130 L C 0.701 177.511 176.870 -0.100 0.000 1.123 130 L CA 0.212 55.010 54.840 -0.070 0.000 0.900 130 L CB -0.284 41.766 42.059 -0.015 0.000 1.146 130 L HN 0.492 nan 8.230 nan 0.000 0.484 131 N N 2.140 120.736 118.700 -0.173 0.000 2.686 131 N HA -0.269 4.471 4.740 0.001 0.000 0.261 131 N C -0.215 175.239 175.510 -0.092 0.000 1.001 131 N CA 0.828 53.814 53.050 -0.107 0.000 0.764 131 N CB -0.635 37.911 38.487 0.098 0.000 0.898 131 N HN 0.431 nan 8.380 nan 0.000 0.544 132 K N 0.867 121.065 120.400 -0.337 0.000 2.507 132 K HA 0.357 4.678 4.320 0.001 0.000 0.251 132 K C -0.521 175.907 176.600 -0.287 0.000 0.943 132 K CA -0.758 55.380 56.287 -0.250 0.000 0.794 132 K CB 0.907 33.212 32.500 -0.325 0.000 1.188 132 K HN 0.300 nan 8.250 nan 0.000 0.428 133 M N 4.548 124.071 119.600 -0.129 0.000 2.216 133 M HA 0.375 4.856 4.480 0.001 0.000 0.356 133 M C -1.558 174.563 176.300 -0.298 0.000 1.205 133 M CA -0.214 55.045 55.300 -0.067 0.000 1.122 133 M CB 0.427 33.077 32.600 0.084 0.000 1.571 133 M HN 0.547 nan 8.290 nan 0.000 0.464 134 F N 4.900 124.831 119.950 -0.030 0.000 2.477 134 F HA 0.561 4.996 4.527 -0.154 0.000 0.335 134 F C -0.145 175.648 175.800 -0.011 0.000 1.130 134 F CA -0.489 57.489 58.000 -0.037 0.000 0.948 134 F CB 1.397 40.375 39.000 -0.038 0.000 1.154 134 F HN 0.783 nan 8.300 nan 0.000 0.439 135 C N 0.676 120.041 119.300 0.107 0.000 3.288 135 C HA 0.626 5.086 4.460 0.001 0.000 0.318 135 C C -1.015 174.025 174.990 0.084 0.000 1.356 135 C CA -1.167 57.911 59.018 0.099 0.000 1.359 135 C CB 1.478 29.276 27.740 0.097 0.000 1.688 135 C HN 0.783 nan 8.230 nan 0.000 0.467 136 Q N 0.913 120.770 119.800 0.096 0.000 2.259 136 Q HA 0.412 4.752 4.340 0.001 0.000 0.249 136 Q C -0.259 175.799 176.000 0.096 0.000 0.914 136 Q CA -0.409 55.444 55.803 0.085 0.000 0.904 136 Q CB 1.591 30.374 28.738 0.075 0.000 1.213 136 Q HN 0.761 nan 8.270 nan 0.000 0.428 137 L N 2.027 123.294 121.223 0.073 0.000 2.640 137 L HA -0.127 4.213 4.340 0.001 0.000 0.280 137 L C 0.563 177.470 176.870 0.062 0.000 1.229 137 L CA 0.984 55.857 54.840 0.055 0.000 0.919 137 L CB 0.054 42.109 42.059 -0.007 0.000 1.168 137 L HN 1.061 nan 8.230 nan 0.000 0.496 138 A N 2.636 125.504 122.820 0.079 0.000 3.153 138 A HA -0.189 4.131 4.320 0.001 0.000 0.265 138 A C 0.450 178.079 177.584 0.075 0.000 1.212 138 A CA 1.341 53.417 52.037 0.066 0.000 1.018 138 A CB -1.548 17.472 19.000 0.033 0.000 1.130 138 A HN 0.651 nan 8.150 nan 0.000 0.873 139 K N 0.315 120.774 120.400 0.097 0.000 2.139 139 K HA 0.546 4.866 4.320 0.001 0.000 0.243 139 K C 0.223 176.883 176.600 0.099 0.000 0.983 139 K CA -0.141 56.194 56.287 0.079 0.000 0.890 139 K CB 0.461 33.006 32.500 0.074 0.000 1.090 139 K HN 0.297 nan 8.250 nan 0.000 0.445 140 T N 1.124 115.705 114.554 0.045 0.000 2.867 140 T HA 0.062 4.413 4.350 0.001 0.000 0.297 140 T C -0.031 174.732 174.700 0.104 0.000 0.989 140 T CA 0.066 62.175 62.100 0.016 0.000 1.159 140 T CB -0.325 68.445 68.868 -0.162 0.000 0.928 140 T HN 0.394 nan 8.240 nan 0.000 0.538 141 C N 7.565 126.992 119.300 0.212 0.000 2.362 141 C HA 0.395 4.856 4.460 0.001 0.000 0.309 141 C C -2.278 172.919 174.990 0.344 0.000 1.110 141 C CA -1.807 57.393 59.018 0.304 0.000 1.485 141 C CB 0.109 28.135 27.740 0.477 0.000 1.949 141 C HN 0.633 nan 8.230 nan 0.000 0.419 142 P HA 0.340 nan 4.420 nan 0.000 0.280 142 P C -0.659 176.755 177.300 0.189 0.000 1.244 142 P CA 0.101 63.378 63.100 0.295 0.000 0.784 142 P CB 0.895 32.738 31.700 0.238 0.000 0.913 143 V N 4.452 124.451 119.914 0.142 0.000 2.540 143 V HA 0.284 4.405 4.120 0.001 0.000 0.302 143 V C 0.121 176.168 176.094 -0.077 0.000 1.035 143 V CA -0.565 61.735 62.300 -0.000 0.000 0.873 143 V CB 1.618 33.596 31.823 0.259 0.000 0.992 143 V HN 0.460 nan 8.190 nan 0.000 0.428 144 Q N 4.258 123.940 119.800 -0.196 0.000 2.230 144 Q HA 0.673 5.014 4.340 0.001 0.000 0.253 144 Q C -1.201 174.801 176.000 0.002 0.000 0.919 144 Q CA -0.488 55.254 55.803 -0.102 0.000 0.908 144 Q CB 2.272 31.020 28.738 0.016 0.000 1.245 144 Q HN 0.583 nan 8.270 nan 0.000 0.437 145 L N 2.222 123.452 121.223 0.011 0.000 2.305 145 L HA 0.468 4.808 4.340 0.001 0.000 0.284 145 L C -1.166 175.764 176.870 0.100 0.000 1.013 145 L CA -0.604 54.368 54.840 0.220 0.000 0.819 145 L CB 0.720 42.969 42.059 0.316 0.000 1.227 145 L HN 0.537 nan 8.230 nan 0.000 0.417 146 W N 3.991 125.353 121.300 0.104 0.000 2.475 146 W HA 0.613 5.275 4.660 0.003 0.000 0.317 146 W C -0.399 176.206 176.519 0.142 0.000 1.046 146 W CA -0.657 56.732 57.345 0.073 0.000 1.215 146 W CB 1.999 31.450 29.460 -0.016 0.000 1.335 146 W HN 0.185 nan 8.180 nan 0.000 0.471 147 V N -0.230 119.868 119.914 0.307 0.000 2.823 147 V HA 0.517 4.637 4.120 0.001 0.000 0.312 147 V C 0.072 176.288 176.094 0.204 0.000 1.072 147 V CA -0.812 61.637 62.300 0.248 0.000 0.937 147 V CB 2.418 34.334 31.823 0.155 0.000 1.013 147 V HN 0.515 nan 8.190 nan 0.000 0.430 148 D N 1.673 122.177 120.400 0.172 0.000 2.249 148 D HA 0.097 4.738 4.640 0.001 0.000 0.205 148 D C 0.873 177.244 176.300 0.119 0.000 0.962 148 D CA 1.423 55.501 54.000 0.130 0.000 0.860 148 D CB 0.472 41.326 40.800 0.089 0.000 0.955 148 D HN 0.837 nan 8.370 nan 0.000 0.505 149 S N -0.970 114.824 115.700 0.157 0.000 2.549 149 S HA 0.422 4.892 4.470 0.001 0.000 0.280 149 S C -0.332 174.391 174.600 0.205 0.000 1.109 149 S CA -0.885 57.420 58.200 0.174 0.000 0.905 149 S CB 2.043 65.343 63.200 0.166 0.000 1.081 149 S HN -0.183 nan 8.310 nan 0.000 0.477 150 T N 4.292 118.915 114.554 0.114 0.000 2.817 150 T HA 0.306 4.656 4.350 0.001 0.000 0.295 150 T C -2.324 172.249 174.700 -0.212 0.000 0.958 150 T CA -0.213 61.891 62.100 0.006 0.000 1.157 150 T CB -0.261 68.637 68.868 0.050 0.000 0.898 150 T HN 0.435 nan 8.240 nan 0.000 0.536 151 P HA 0.194 nan 4.420 nan 0.000 0.269 151 P C -2.282 174.737 177.300 -0.469 0.000 1.215 151 P CA -1.345 61.081 63.100 -1.123 0.000 0.780 151 P CB -0.289 30.667 31.700 -1.241 0.000 0.898 152 P HA 0.181 nan 4.420 nan 0.000 0.269 152 P C -2.514 174.728 177.300 -0.096 0.000 1.215 152 P CA -1.260 61.764 63.100 -0.127 0.000 0.780 152 P CB -0.851 30.814 31.700 -0.058 0.000 0.898 153 P HA 0.084 nan 4.420 nan 0.000 0.270 153 P C 1.053 178.336 177.300 -0.029 0.000 1.223 153 P CA 1.007 64.094 63.100 -0.021 0.000 0.785 153 P CB -0.046 31.644 31.700 -0.016 0.000 0.923 154 G N 0.094 108.881 108.800 -0.021 0.000 2.184 154 G HA2 -0.246 3.714 3.960 0.001 0.000 0.264 154 G HA3 -0.246 3.714 3.960 0.001 0.000 0.264 154 G C 0.411 175.289 174.900 -0.036 0.000 0.975 154 G CA 0.361 45.446 45.100 -0.026 0.000 0.642 154 G HN 0.638 nan 8.290 nan 0.000 0.536 155 T N 1.263 115.786 114.554 -0.051 0.000 2.940 155 T HA 0.488 4.839 4.350 0.001 0.000 0.309 155 T C 0.744 175.425 174.700 -0.032 0.000 1.056 155 T CA 0.418 62.462 62.100 -0.092 0.000 1.137 155 T CB 0.759 69.493 68.868 -0.225 0.000 0.976 155 T HN 0.526 nan 8.240 nan 0.000 0.547 156 R N 0.904 121.368 120.500 -0.059 0.000 2.854 156 R HA 0.708 5.049 4.340 0.001 0.000 0.271 156 R C -1.422 174.847 176.300 -0.052 0.000 0.994 156 R CA -0.912 55.167 56.100 -0.034 0.000 0.945 156 R CB 1.958 32.239 30.300 -0.032 0.000 1.194 156 R HN 0.351 nan 8.270 nan 0.000 0.476 157 V N 1.978 121.882 119.914 -0.017 0.000 2.443 157 V HA 0.453 4.574 4.120 0.001 0.000 0.293 157 V C -0.374 175.746 176.094 0.043 0.000 1.021 157 V CA -0.785 61.518 62.300 0.005 0.000 0.848 157 V CB 1.415 33.274 31.823 0.059 0.000 0.998 157 V HN 0.621 nan 8.190 nan 0.000 0.424 158 R N 3.359 123.888 120.500 0.049 0.000 2.532 158 R HA 0.855 5.195 4.340 0.001 0.000 0.295 158 R C -0.543 175.807 176.300 0.084 0.000 0.968 158 R CA -0.292 55.840 56.100 0.054 0.000 0.916 158 R CB 1.796 32.114 30.300 0.029 0.000 1.124 158 R HN 0.817 nan 8.270 nan 0.000 0.463 159 A N 4.698 127.557 122.820 0.066 0.000 2.365 159 A HA 0.691 5.012 4.320 0.001 0.000 0.318 159 A C -1.077 176.486 177.584 -0.035 0.000 1.091 159 A CA -0.809 51.218 52.037 -0.016 0.000 0.763 159 A CB 1.656 20.552 19.000 -0.174 0.000 1.248 159 A HN 0.803 nan 8.150 nan 0.000 0.442 160 M N 1.999 121.556 119.600 -0.072 0.000 2.365 160 M HA 0.621 5.101 4.480 0.001 0.000 0.287 160 M C -1.188 175.044 176.300 -0.113 0.000 1.154 160 M CA -0.410 54.849 55.300 -0.067 0.000 0.941 160 M CB 1.903 34.478 32.600 -0.041 0.000 1.704 160 M HN 1.012 nan 8.290 nan 0.000 0.479 161 A N 5.170 127.917 122.820 -0.122 0.000 2.306 161 A HA 0.879 5.200 4.320 0.001 0.000 0.314 161 A C -0.791 176.672 177.584 -0.201 0.000 1.164 161 A CA -0.710 51.230 52.037 -0.163 0.000 0.822 161 A CB 0.512 19.424 19.000 -0.148 0.000 1.130 161 A HN 0.921 nan 8.150 nan 0.000 0.496 162 I N -1.895 118.547 120.570 -0.213 0.000 2.969 162 I HA 0.605 4.775 4.170 0.001 0.000 0.307 162 I C -1.412 174.567 176.117 -0.231 0.000 1.149 162 I CA -1.124 60.053 61.300 -0.205 0.000 1.008 162 I CB 1.612 39.562 38.000 -0.084 0.000 1.232 162 I HN 0.544 nan 8.210 nan 0.000 0.435 163 Y N 2.699 122.993 120.300 -0.011 0.000 2.425 163 Y HA 0.150 4.698 4.550 -0.003 0.000 0.331 163 Y C 1.525 177.432 175.900 0.012 0.000 1.157 163 Y CA 0.100 58.203 58.100 0.004 0.000 1.372 163 Y CB 0.923 39.413 38.460 0.050 0.000 1.253 163 Y HN 0.649 nan 8.280 nan 0.000 0.536 164 K N 1.864 122.359 120.400 0.159 0.000 2.062 164 K HA -0.090 4.231 4.320 0.001 0.000 0.205 164 K C -0.172 176.490 176.600 0.103 0.000 1.051 164 K CA 0.793 57.132 56.287 0.087 0.000 0.941 164 K CB 0.123 32.650 32.500 0.046 0.000 0.719 164 K HN 0.739 nan 8.250 nan 0.000 0.440 165 Q N 1.100 120.989 119.800 0.148 0.000 2.313 165 Q HA 0.014 4.354 4.340 0.001 0.000 0.266 165 Q C 0.995 177.036 176.000 0.068 0.000 0.989 165 Q CA -0.072 55.796 55.803 0.109 0.000 0.890 165 Q CB 1.466 30.301 28.738 0.161 0.000 1.200 165 Q HN 0.274 nan 8.270 nan 0.000 0.396 166 S N 2.303 118.013 115.700 0.015 0.000 2.380 166 S HA -0.353 4.117 4.470 0.001 0.000 0.229 166 S C 1.642 176.204 174.600 -0.063 0.000 1.043 166 S CA 1.918 60.111 58.200 -0.011 0.000 1.038 166 S CB -0.404 62.785 63.200 -0.018 0.000 0.872 166 S HN 0.831 nan 8.310 nan 0.000 0.456 167 Q N 0.562 120.263 119.800 -0.164 0.000 2.437 167 Q HA -0.102 4.239 4.340 0.001 0.000 0.210 167 Q C 1.163 176.909 176.000 -0.423 0.000 0.972 167 Q CA 1.309 56.929 55.803 -0.305 0.000 0.903 167 Q CB -0.432 28.061 28.738 -0.407 0.000 0.967 167 Q HN 0.690 nan 8.270 nan 0.000 0.486 168 H N -0.508 118.545 119.070 -0.027 0.000 2.705 168 H HA 0.273 4.828 4.556 -0.001 0.000 0.269 168 H C 1.588 176.965 175.328 0.081 0.000 0.998 168 H CA 0.030 56.046 56.048 -0.053 0.000 1.193 168 H CB 0.244 29.869 29.762 -0.228 0.000 1.485 168 H HN 0.265 nan 8.280 nan 0.000 0.521 169 M N 0.831 120.532 119.600 0.167 0.000 2.195 169 M HA -0.145 4.336 4.480 0.001 0.000 0.260 169 M C 2.087 178.466 176.300 0.132 0.000 1.066 169 M CA 2.194 57.586 55.300 0.154 0.000 1.089 169 M CB -0.337 32.310 32.600 0.077 0.000 1.377 169 M HN 0.214 nan 8.290 nan 0.000 0.411 170 T N -2.764 111.852 114.554 0.103 0.000 3.118 170 T HA 0.007 4.357 4.350 0.001 0.000 0.260 170 T C 0.548 175.317 174.700 0.116 0.000 1.139 170 T CA 0.116 62.266 62.100 0.084 0.000 1.085 170 T CB -0.244 68.657 68.868 0.056 0.000 0.934 170 T HN 0.396 nan 8.240 nan 0.000 0.518 171 E N 1.426 121.735 120.200 0.181 0.000 2.259 171 E HA 0.358 4.709 4.350 0.001 0.000 0.281 171 E C -0.740 176.002 176.600 0.237 0.000 1.027 171 E CA -0.590 55.934 56.400 0.207 0.000 0.838 171 E CB 1.060 30.882 29.700 0.204 0.000 1.066 171 E HN 0.065 nan 8.360 nan 0.000 0.401 172 V N 4.882 124.874 119.914 0.130 0.000 2.585 172 V HA -0.012 4.109 4.120 0.001 0.000 0.296 172 V C 0.114 176.204 176.094 -0.006 0.000 1.035 172 V CA -0.270 62.035 62.300 0.008 0.000 1.084 172 V CB 1.221 33.014 31.823 -0.049 0.000 0.953 172 V HN 0.477 nan 8.190 nan 0.000 0.483 173 V N 7.797 127.595 119.914 -0.193 0.000 2.427 173 V HA 0.392 4.512 4.120 0.001 0.000 0.268 173 V C 0.465 176.447 176.094 -0.186 0.000 1.046 173 V CA -0.169 61.953 62.300 -0.297 0.000 0.970 173 V CB 0.265 31.771 31.823 -0.528 0.000 1.001 173 V HN 1.028 nan 8.190 nan 0.000 0.476 174 R N 3.928 124.401 120.500 -0.045 0.000 2.836 174 R HA 0.717 5.057 4.340 0.001 0.000 0.269 174 R C -0.631 175.731 176.300 0.104 0.000 1.010 174 R CA -1.218 54.901 56.100 0.031 0.000 0.930 174 R CB 1.841 32.166 30.300 0.041 0.000 1.218 174 R HN 0.418 nan 8.270 nan 0.000 0.473 175 R N 0.259 120.845 120.500 0.144 0.000 2.784 175 R HA 0.113 4.453 4.340 0.001 0.000 0.266 175 R C 0.463 176.849 176.300 0.143 0.000 1.044 175 R CA -0.130 56.055 56.100 0.141 0.000 1.151 175 R CB 0.225 30.607 30.300 0.137 0.000 1.037 175 R HN 0.805 nan 8.270 nan 0.000 0.478 176 C N 0.928 120.329 119.300 0.169 0.000 2.580 176 C HA 0.282 4.743 4.460 0.001 0.000 0.371 176 C C -1.201 173.864 174.990 0.125 0.000 1.308 176 C CA -1.680 57.427 59.018 0.150 0.000 2.428 176 C CB 0.605 28.454 27.740 0.181 0.000 2.529 176 C HN 0.602 nan 8.230 nan 0.000 0.657 177 P HA -0.146 nan 4.420 nan 0.000 0.218 177 P C 1.320 178.661 177.300 0.069 0.000 1.148 177 P CA 2.053 65.196 63.100 0.071 0.000 0.822 177 P CB -0.296 31.440 31.700 0.060 0.000 0.784 178 H N -0.863 118.190 119.070 -0.028 0.000 2.284 178 H HA -0.090 4.466 4.556 -0.000 0.000 0.304 178 H C 1.881 177.150 175.328 -0.097 0.000 1.069 178 H CA 1.902 57.887 56.048 -0.105 0.000 1.327 178 H CB -0.899 28.733 29.762 -0.216 0.000 1.387 178 H HN 0.181 nan 8.280 nan 0.000 0.498 179 H N -0.234 118.738 119.070 -0.164 0.000 2.457 179 H HA -0.049 4.508 4.556 0.002 0.000 0.294 179 H C 2.029 177.281 175.328 -0.127 0.000 1.064 179 H CA 1.133 57.055 56.048 -0.211 0.000 1.330 179 H CB 0.133 29.876 29.762 -0.031 0.000 1.395 179 H HN 0.738 nan 8.280 nan 0.000 0.541 180 E N 1.050 121.280 120.200 0.050 0.000 2.333 180 E HA -0.165 4.185 4.350 0.001 0.000 0.198 180 E C 1.642 178.232 176.600 -0.017 0.000 1.007 180 E CA 0.830 57.248 56.400 0.030 0.000 0.845 180 E CB 0.024 29.755 29.700 0.052 0.000 0.766 180 E HN 0.392 nan 8.360 nan 0.000 0.507 181 R N 0.470 120.932 120.500 -0.063 0.000 2.334 181 R HA 0.166 4.506 4.340 0.001 0.000 0.216 181 R C 0.678 176.922 176.300 -0.093 0.000 0.905 181 R CA 0.289 56.348 56.100 -0.068 0.000 1.064 181 R CB 0.296 30.562 30.300 -0.056 0.000 1.046 181 R HN 0.350 nan 8.270 nan 0.000 0.508 182 C N -1.000 118.223 119.300 -0.129 0.000 2.403 182 C HA 0.427 4.887 4.460 0.001 0.000 0.361 182 C C 0.927 175.890 174.990 -0.045 0.000 1.274 182 C CA -0.801 58.150 59.018 -0.111 0.000 2.433 182 C CB 1.525 29.172 27.740 -0.156 0.000 2.323 182 C HN 0.126 nan 8.230 nan 0.000 0.614 183 S N 1.862 117.547 115.700 -0.024 0.000 3.965 183 S HA 0.209 4.679 4.470 0.001 0.000 0.195 183 S C 0.155 174.751 174.600 -0.007 0.000 1.449 183 S CA -0.014 58.177 58.200 -0.015 0.000 0.965 183 S CB -0.725 62.471 63.200 -0.007 0.000 1.459 183 S HN 0.919 nan 8.310 nan 0.000 0.476 184 D N -0.620 119.774 120.400 -0.011 0.000 2.599 184 D HA 0.094 4.735 4.640 0.001 0.000 0.249 184 D C 0.330 176.618 176.300 -0.019 0.000 1.313 184 D CA -0.341 53.656 54.000 -0.005 0.000 0.815 184 D CB -0.133 40.673 40.800 0.010 0.000 1.077 184 D HN 0.197 nan 8.370 nan 0.000 0.492 185 S N 0.780 116.461 115.700 -0.033 0.000 2.558 185 S HA 0.044 4.514 4.470 0.001 0.000 0.288 185 S C 0.817 175.395 174.600 -0.036 0.000 1.318 185 S CA -0.015 58.155 58.200 -0.050 0.000 1.056 185 S CB 0.553 63.718 63.200 -0.058 0.000 0.853 185 S HN 0.329 nan 8.310 nan 0.000 0.505 186 D N 2.477 122.852 120.400 -0.041 0.000 2.325 186 D HA 0.177 4.817 4.640 0.001 0.000 0.225 186 D C 1.268 177.553 176.300 -0.025 0.000 1.096 186 D CA 0.541 54.528 54.000 -0.022 0.000 0.844 186 D CB -0.755 40.042 40.800 -0.006 0.000 0.925 186 D HN 0.880 nan 8.370 nan 0.000 0.513 187 G N 0.346 109.121 108.800 -0.041 0.000 2.189 187 G HA2 -0.324 3.636 3.960 0.001 0.000 0.267 187 G HA3 -0.324 3.636 3.960 0.001 0.000 0.267 187 G C 0.776 175.650 174.900 -0.042 0.000 0.975 187 G CA 0.758 45.834 45.100 -0.040 0.000 0.644 187 G HN 0.468 nan 8.290 nan 0.000 0.537 188 L N -0.974 120.219 121.223 -0.050 0.000 2.730 188 L HA 0.591 4.932 4.340 0.001 0.000 0.236 188 L C 1.544 178.328 176.870 -0.143 0.000 1.061 188 L CA 0.584 55.409 54.840 -0.026 0.000 0.898 188 L CB 0.172 42.270 42.059 0.065 0.000 1.270 188 L HN 0.381 nan 8.230 nan 0.000 0.500 189 A N 0.670 123.304 122.820 -0.310 0.000 2.303 189 A HA 0.659 4.979 4.320 0.001 0.000 0.317 189 A C -2.436 174.769 177.584 -0.631 0.000 1.149 189 A CA -1.293 50.248 52.037 -0.828 0.000 0.822 189 A CB 0.018 18.583 19.000 -0.725 0.000 1.131 189 A HN -0.126 nan 8.150 nan 0.000 0.493 190 P HA 0.209 nan 4.420 nan 0.000 0.268 190 P C -2.006 175.097 177.300 -0.329 0.000 1.204 190 P CA -0.963 61.813 63.100 -0.539 0.000 0.768 190 P CB 0.227 31.446 31.700 -0.801 0.000 0.842 191 P HA -0.162 nan 4.420 nan 0.000 0.219 191 P C 1.248 178.532 177.300 -0.027 0.000 1.146 191 P CA 1.322 64.368 63.100 -0.090 0.000 0.808 191 P CB 0.126 31.790 31.700 -0.061 0.000 0.779 192 Q N -1.732 118.067 119.800 -0.002 0.000 2.384 192 Q HA -0.012 4.328 4.340 0.001 0.000 0.207 192 Q C 0.277 176.381 176.000 0.174 0.000 0.904 192 Q CA -0.007 55.854 55.803 0.096 0.000 0.933 192 Q CB 0.082 28.904 28.738 0.139 0.000 1.077 192 Q HN 0.428 nan 8.270 nan 0.000 0.522 193 H N 0.840 119.831 119.070 -0.131 0.000 3.004 193 H HA -0.074 4.483 4.556 0.001 0.000 0.316 193 H C 1.052 176.419 175.328 0.066 0.000 1.014 193 H CA -0.420 55.626 56.048 -0.004 0.000 1.454 193 H CB 1.408 31.112 29.762 -0.097 0.000 1.472 193 H HN 0.196 nan 8.280 nan 0.000 0.571 194 L N 5.211 126.542 121.223 0.180 0.000 2.027 194 L HA 0.008 4.348 4.340 0.001 0.000 0.206 194 L C 0.605 177.509 176.870 0.057 0.000 1.074 194 L CA 1.626 56.533 54.840 0.112 0.000 0.745 194 L CB 0.147 42.262 42.059 0.093 0.000 0.898 194 L HN 0.483 nan 8.230 nan 0.000 0.433 195 I N 1.075 121.666 120.570 0.036 0.000 2.321 195 I HA 0.283 4.454 4.170 0.001 0.000 0.291 195 I C -0.072 176.146 176.117 0.168 0.000 0.998 195 I CA -0.418 60.825 61.300 -0.094 0.000 1.227 195 I CB 0.906 38.786 38.000 -0.200 0.000 1.368 195 I HN 0.124 nan 8.210 nan 0.000 0.466 196 R N 4.463 125.054 120.500 0.151 0.000 2.828 196 R HA 0.767 5.107 4.340 0.001 0.000 0.264 196 R C -1.092 175.350 176.300 0.236 0.000 1.022 196 R CA -1.018 55.267 56.100 0.308 0.000 1.021 196 R CB 2.403 32.825 30.300 0.204 0.000 1.163 196 R HN 0.301 nan 8.270 nan 0.000 0.494 197 V N 1.759 121.775 119.914 0.169 0.000 2.435 197 V HA 0.186 4.307 4.120 0.001 0.000 0.290 197 V C -0.046 176.067 176.094 0.031 0.000 1.030 197 V CA -0.631 61.664 62.300 -0.008 0.000 0.881 197 V CB 1.431 33.169 31.823 -0.143 0.000 0.983 197 V HN 0.809 nan 8.190 nan 0.000 0.445 198 E N 3.032 123.241 120.200 0.015 0.000 2.202 198 E HA 0.686 5.036 4.350 0.001 0.000 0.272 198 E C 0.674 177.289 176.600 0.025 0.000 0.951 198 E CA -0.224 56.199 56.400 0.038 0.000 0.813 198 E CB 1.703 31.434 29.700 0.051 0.000 1.151 198 E HN 0.938 nan 8.360 nan 0.000 0.398 199 G N 2.076 110.889 108.800 0.021 0.000 2.141 199 G HA2 -0.255 3.705 3.960 0.001 0.000 0.242 199 G HA3 -0.255 3.705 3.960 0.001 0.000 0.242 199 G C -0.341 174.543 174.900 -0.027 0.000 0.982 199 G CA 0.144 45.252 45.100 0.013 0.000 0.662 199 G HN 0.600 nan 8.290 nan 0.000 0.527 200 N N 0.063 118.741 118.700 -0.037 0.000 2.576 200 N HA 0.402 5.142 4.740 0.001 0.000 0.269 200 N C 1.040 176.527 175.510 -0.038 0.000 1.058 200 N CA -0.655 52.359 53.050 -0.059 0.000 0.860 200 N CB 1.313 39.741 38.487 -0.099 0.000 1.249 200 N HN 0.062 nan 8.380 nan 0.000 0.525 201 L N 3.992 125.196 121.223 -0.032 0.000 2.187 201 L HA 0.048 4.388 4.340 0.001 0.000 0.213 201 L C 1.681 178.537 176.870 -0.024 0.000 1.100 201 L CA 1.643 56.471 54.840 -0.020 0.000 0.765 201 L CB 0.019 42.065 42.059 -0.021 0.000 0.904 201 L HN 0.470 nan 8.230 nan 0.000 0.437 202 R N -0.980 119.494 120.500 -0.042 0.000 2.319 202 R HA 0.123 4.464 4.340 0.001 0.000 0.204 202 R C 0.482 176.744 176.300 -0.062 0.000 0.954 202 R CA -0.128 55.943 56.100 -0.047 0.000 1.066 202 R CB -0.405 29.861 30.300 -0.057 0.000 0.991 202 R HN 0.221 nan 8.270 nan 0.000 0.486 203 V N 1.859 121.733 119.914 -0.068 0.000 2.901 203 V HA -0.056 4.065 4.120 0.001 0.000 0.307 203 V C 0.027 176.044 176.094 -0.127 0.000 1.084 203 V CA 0.435 62.655 62.300 -0.132 0.000 1.184 203 V CB 1.060 32.805 31.823 -0.130 0.000 0.941 203 V HN 0.298 nan 8.190 nan 0.000 0.493 204 E N 4.654 124.710 120.200 -0.240 0.000 2.263 204 E HA 0.392 4.742 4.350 0.001 0.000 0.268 204 E C -1.967 174.469 176.600 -0.273 0.000 0.884 204 E CA -0.671 55.646 56.400 -0.139 0.000 0.766 204 E CB 1.487 31.146 29.700 -0.068 0.000 1.196 204 E HN 0.714 nan 8.360 nan 0.000 0.416 205 Y N 2.520 122.808 120.300 -0.019 0.000 2.387 205 Y HA 0.509 5.058 4.550 -0.001 0.000 0.330 205 Y C -0.268 175.662 175.900 0.051 0.000 1.133 205 Y CA -0.824 57.274 58.100 -0.003 0.000 1.152 205 Y CB 1.560 39.894 38.460 -0.211 0.000 1.215 205 Y HN 0.452 nan 8.280 nan 0.000 0.466 206 L N 3.248 124.666 121.223 0.325 0.000 2.385 206 L HA 0.519 4.860 4.340 0.001 0.000 0.273 206 L C -1.524 175.557 176.870 0.351 0.000 0.990 206 L CA -0.585 54.406 54.840 0.252 0.000 0.821 206 L CB 1.570 43.719 42.059 0.150 0.000 1.279 206 L HN 0.531 nan 8.230 nan 0.000 0.412 207 D N 3.930 124.500 120.400 0.283 0.000 2.412 207 D HA 0.150 4.790 4.640 0.001 0.000 0.224 207 D C -0.671 175.757 176.300 0.213 0.000 1.093 207 D CA -0.100 54.084 54.000 0.308 0.000 0.850 207 D CB 1.368 42.338 40.800 0.284 0.000 1.046 207 D HN 0.526 nan 8.370 nan 0.000 0.507 208 D N 1.655 122.157 120.400 0.170 0.000 2.458 208 D HA -0.054 4.587 4.640 0.001 0.000 0.243 208 D C 1.416 177.750 176.300 0.058 0.000 1.146 208 D CA -0.091 53.953 54.000 0.074 0.000 0.877 208 D CB 1.143 41.945 40.800 0.004 0.000 1.176 208 D HN 0.423 nan 8.370 nan 0.000 0.461 209 R N 3.174 123.694 120.500 0.033 0.000 2.236 209 R HA -0.016 4.324 4.340 0.001 0.000 0.208 209 R C 0.508 176.756 176.300 -0.087 0.000 1.036 209 R CA 0.584 56.718 56.100 0.057 0.000 1.001 209 R CB 0.130 30.468 30.300 0.063 0.000 0.896 209 R HN 0.285 nan 8.270 nan 0.000 0.464 210 N N 0.451 119.012 118.700 -0.233 0.000 2.545 210 N HA -0.056 4.685 4.740 0.001 0.000 0.190 210 N C 1.501 176.570 175.510 -0.735 0.000 1.043 210 N CA 1.710 54.532 53.050 -0.379 0.000 0.879 210 N CB 0.400 38.772 38.487 -0.193 0.000 1.210 210 N HN 0.396 nan 8.380 nan 0.000 0.437 211 T N -2.113 112.115 114.554 -0.544 0.000 3.057 211 T HA 0.103 4.454 4.350 0.001 0.000 0.254 211 T C 0.416 174.823 174.700 -0.489 0.000 1.094 211 T CA 0.078 61.883 62.100 -0.491 0.000 1.088 211 T CB -0.211 68.539 68.868 -0.198 0.000 0.934 211 T HN 0.080 nan 8.240 nan 0.000 0.497 212 F N -0.019 119.943 119.950 0.020 0.000 2.794 212 F HA -0.162 4.365 4.527 -0.000 0.000 0.335 212 F C 0.545 176.332 175.800 -0.022 0.000 0.653 212 F CA -0.271 57.743 58.000 0.023 0.000 1.266 212 F CB -2.474 36.533 39.000 0.012 0.000 1.666 212 F HN 0.257 nan 8.300 nan 0.000 0.314 213 R N 0.404 120.934 120.500 0.049 0.000 2.441 213 R HA 0.408 4.749 4.340 0.001 0.000 0.284 213 R C 0.216 176.536 176.300 0.033 0.000 1.070 213 R CA -0.407 55.668 56.100 -0.042 0.000 1.047 213 R CB 0.519 30.789 30.300 -0.050 0.000 1.016 213 R HN 0.383 nan 8.270 nan 0.000 0.477 214 H N 0.079 119.072 119.070 -0.129 0.000 2.525 214 H HA 0.259 4.815 4.556 0.000 0.000 0.339 214 H C 0.073 175.321 175.328 -0.134 0.000 1.109 214 H CA -0.549 55.318 56.048 -0.302 0.000 1.352 214 H CB 1.352 30.553 29.762 -0.935 0.000 1.461 214 H HN 0.633 nan 8.280 nan 0.000 0.533 215 S N 1.546 117.341 115.700 0.159 0.000 2.638 215 S HA 0.520 4.990 4.470 0.001 0.000 0.274 215 S C -1.240 173.477 174.600 0.195 0.000 1.157 215 S CA -0.965 57.317 58.200 0.136 0.000 0.826 215 S CB 1.958 65.200 63.200 0.070 0.000 1.139 215 S HN 0.419 nan 8.310 nan 0.000 0.474 216 V N 1.128 121.083 119.914 0.069 0.000 2.531 216 V HA 0.818 4.938 4.120 0.001 0.000 0.301 216 V C -0.966 175.067 176.094 -0.102 0.000 1.034 216 V CA -0.482 61.740 62.300 -0.129 0.000 0.865 216 V CB 1.304 33.032 31.823 -0.159 0.000 0.995 216 V HN 1.162 nan 8.190 nan 0.000 0.424 217 V N 8.013 127.821 119.914 -0.177 0.000 2.604 217 V HA 0.890 5.010 4.120 0.001 0.000 0.305 217 V C -0.780 175.242 176.094 -0.120 0.000 1.043 217 V CA 0.087 62.331 62.300 -0.093 0.000 0.888 217 V CB 2.096 33.889 31.823 -0.049 0.000 0.995 217 V HN 1.235 nan 8.190 nan 0.000 0.429 218 V N 3.877 123.745 119.914 -0.075 0.000 2.864 218 V HA 0.813 4.933 4.120 0.001 0.000 0.314 218 V C -2.826 173.234 176.094 -0.057 0.000 1.073 218 V CA -2.759 59.489 62.300 -0.086 0.000 0.956 218 V CB 1.662 33.418 31.823 -0.111 0.000 1.023 218 V HN 0.763 nan 8.190 nan 0.000 0.435 219 P HA 0.156 nan 4.420 nan 0.000 0.268 219 P C -1.042 176.231 177.300 -0.045 0.000 1.204 219 P CA 0.177 63.251 63.100 -0.044 0.000 0.768 219 P CB 0.008 31.673 31.700 -0.059 0.000 0.842 220 Y N 2.832 123.056 120.300 -0.126 0.000 2.544 220 Y HA 0.079 4.628 4.550 -0.001 0.000 0.330 220 Y C 0.292 176.113 175.900 -0.133 0.000 1.136 220 Y CA 0.576 58.590 58.100 -0.144 0.000 1.417 220 Y CB 0.326 38.677 38.460 -0.183 0.000 1.229 220 Y HN 0.385 nan 8.280 nan 0.000 0.532 221 E N 8.516 128.163 120.200 -0.921 0.000 2.222 221 E HA 0.337 4.687 4.350 0.001 0.000 0.267 221 E C -2.490 173.475 176.600 -1.057 0.000 0.884 221 E CA -2.405 53.550 56.400 -0.741 0.000 0.764 221 E CB 1.550 31.004 29.700 -0.410 0.000 1.169 221 E HN 0.454 nan 8.360 nan 0.000 0.413 222 P HA 0.141 nan 4.420 nan 0.000 0.273 222 P C -2.546 174.575 177.300 -0.299 0.000 1.250 222 P CA -1.368 61.507 63.100 -0.375 0.000 0.793 222 P CB -0.452 31.189 31.700 -0.098 0.000 1.011 223 P HA 0.002 nan 4.420 nan 0.000 0.267 223 P C 0.262 177.461 177.300 -0.168 0.000 1.201 223 P CA 0.495 63.468 63.100 -0.212 0.000 0.775 223 P CB 0.144 31.722 31.700 -0.203 0.000 0.854 224 E N 0.524 120.629 120.200 -0.158 0.000 2.442 224 E HA 0.041 4.392 4.350 0.001 0.000 0.260 224 E C 0.044 176.586 176.600 -0.096 0.000 1.148 224 E CA -0.162 56.167 56.400 -0.118 0.000 0.976 224 E CB 0.079 29.716 29.700 -0.105 0.000 0.967 224 E HN 0.230 nan 8.360 nan 0.000 0.454 225 V N -1.063 118.808 119.914 -0.073 0.000 2.763 225 V HA 0.322 4.442 4.120 0.001 0.000 0.306 225 V C 1.508 177.570 176.094 -0.052 0.000 1.059 225 V CA 0.364 62.630 62.300 -0.056 0.000 1.138 225 V CB 0.016 31.814 31.823 -0.042 0.000 0.940 225 V HN 0.934 nan 8.190 nan 0.000 0.489 226 G N 2.327 111.101 108.800 -0.044 0.000 2.347 226 G HA2 -0.311 3.650 3.960 0.001 0.000 0.247 226 G HA3 -0.311 3.650 3.960 0.001 0.000 0.247 226 G C 0.613 175.482 174.900 -0.053 0.000 1.037 226 G CA 0.599 45.676 45.100 -0.038 0.000 0.622 226 G HN 1.419 nan 8.290 nan 0.000 0.521 227 S N 0.585 116.234 115.700 -0.084 0.000 2.601 227 S HA 0.515 4.985 4.470 0.001 0.000 0.271 227 S C 0.801 175.296 174.600 -0.176 0.000 1.305 227 S CA 0.344 58.467 58.200 -0.129 0.000 1.022 227 S CB 0.855 63.961 63.200 -0.157 0.000 0.940 227 S HN 0.241 nan 8.310 nan 0.000 0.525 228 D N 1.229 121.465 120.400 -0.273 0.000 2.369 228 D HA 0.189 4.830 4.640 0.001 0.000 0.211 228 D C 0.419 176.267 176.300 -0.754 0.000 1.077 228 D CA 0.191 53.966 54.000 -0.374 0.000 0.842 228 D CB -0.157 40.500 40.800 -0.238 0.000 0.947 228 D HN 0.566 nan 8.370 nan 0.000 0.509 229 C N -1.168 117.665 119.300 -0.778 0.000 3.241 229 C HA 0.723 5.183 4.460 0.001 0.000 0.312 229 C C -0.235 174.464 174.990 -0.484 0.000 1.350 229 C CA -0.749 57.722 59.018 -0.912 0.000 1.415 229 C CB 1.419 28.133 27.740 -1.711 0.000 1.770 229 C HN -0.045 nan 8.230 nan 0.000 0.466 230 T N 2.364 116.704 114.554 -0.357 0.000 2.749 230 T HA 0.533 4.883 4.350 0.001 0.000 0.287 230 T C 0.029 174.588 174.700 -0.235 0.000 0.970 230 T CA 0.152 62.088 62.100 -0.273 0.000 0.980 230 T CB 0.997 69.710 68.868 -0.258 0.000 0.924 230 T HN 0.847 nan 8.240 nan 0.000 0.456 231 T N 4.696 119.095 114.554 -0.258 0.000 2.744 231 T HA 0.494 4.845 4.350 0.001 0.000 0.291 231 T C 0.301 174.781 174.700 -0.367 0.000 0.957 231 T CA -0.442 61.496 62.100 -0.269 0.000 1.002 231 T CB 0.211 68.924 68.868 -0.258 0.000 0.919 231 T HN 0.416 nan 8.240 nan 0.000 0.468 232 I N 2.967 123.350 120.570 -0.311 0.000 2.412 232 I HA 0.316 4.487 4.170 0.001 0.000 0.296 232 I C 0.104 175.962 176.117 -0.432 0.000 0.987 232 I CA -0.882 60.155 61.300 -0.439 0.000 1.180 232 I CB 1.259 38.988 38.000 -0.451 0.000 1.340 232 I HN 0.647 nan 8.210 nan 0.000 0.455 233 H N 5.360 124.239 119.070 -0.320 0.000 2.641 233 H HA 0.345 4.900 4.556 -0.001 0.000 0.295 233 H C -1.157 174.017 175.328 -0.256 0.000 1.070 233 H CA -0.548 55.390 56.048 -0.184 0.000 1.257 233 H CB 0.622 30.330 29.762 -0.090 0.000 1.393 233 H HN 0.383 nan 8.280 nan 0.000 0.464 234 Y N 1.661 122.074 120.300 0.188 0.000 2.335 234 Y HA 0.206 4.758 4.550 0.003 0.000 0.323 234 Y C 0.451 176.403 175.900 0.087 0.000 1.224 234 Y CA -0.490 57.663 58.100 0.088 0.000 1.241 234 Y CB 0.967 39.467 38.460 0.067 0.000 1.235 234 Y HN 0.596 nan 8.280 nan 0.000 0.492 235 N N 0.429 119.226 118.700 0.161 0.000 2.238 235 N HA 0.385 5.125 4.740 0.001 0.000 0.302 235 N C -2.015 173.480 175.510 -0.024 0.000 1.072 235 N CA -0.833 52.298 53.050 0.135 0.000 0.792 235 N CB 1.587 40.135 38.487 0.101 0.000 1.425 235 N HN 0.406 nan 8.380 nan 0.000 0.478 236 Y N 1.362 121.735 120.300 0.122 0.000 2.335 236 Y HA 0.322 4.880 4.550 0.014 0.000 0.338 236 Y C 0.585 176.502 175.900 0.027 0.000 0.977 236 Y CA -0.741 57.406 58.100 0.078 0.000 1.114 236 Y CB 1.376 39.875 38.460 0.065 0.000 1.182 236 Y HN 0.434 nan 8.280 nan 0.000 0.463 237 M N 1.838 121.506 119.600 0.113 0.000 2.404 237 M HA 0.228 4.708 4.480 0.001 0.000 0.271 237 M C -0.725 175.498 176.300 -0.129 0.000 1.128 237 M CA 0.173 55.472 55.300 -0.001 0.000 0.982 237 M CB -0.492 32.113 32.600 0.008 0.000 1.445 237 M HN 0.510 nan 8.290 nan 0.000 0.495 238 C N 0.203 119.468 119.300 -0.058 0.000 2.994 238 C HA 0.424 4.885 4.460 0.001 0.000 0.305 238 C C 0.262 175.250 174.990 -0.004 0.000 1.251 238 C CA -1.285 57.670 59.018 -0.105 0.000 1.478 238 C CB 1.842 29.614 27.740 0.053 0.000 1.922 238 C HN 0.462 nan 8.230 nan 0.000 0.472 239 N N 0.750 119.461 118.700 0.017 0.000 2.479 239 N HA 0.099 4.839 4.740 0.001 0.000 0.257 239 N C 0.958 176.506 175.510 0.063 0.000 1.232 239 N CA -0.087 52.996 53.050 0.055 0.000 0.920 239 N CB 0.702 39.239 38.487 0.083 0.000 1.105 239 N HN 0.627 nan 8.380 nan 0.000 0.444 240 S N 0.281 116.005 115.700 0.040 0.000 2.402 240 S HA -0.191 4.279 4.470 0.001 0.000 0.233 240 S C 1.899 176.532 174.600 0.055 0.000 1.030 240 S CA 1.443 59.666 58.200 0.039 0.000 1.003 240 S CB -0.289 62.917 63.200 0.009 0.000 0.813 240 S HN 0.776 nan 8.310 nan 0.000 0.477 241 S N 0.036 115.771 115.700 0.058 0.000 2.507 241 S HA -0.017 4.454 4.470 0.001 0.000 0.235 241 S C 0.824 175.465 174.600 0.069 0.000 0.988 241 S CA 0.021 58.255 58.200 0.056 0.000 0.944 241 S CB -1.028 62.204 63.200 0.054 0.000 0.762 241 S HN 0.438 nan 8.310 nan 0.000 0.526 242 C N 3.509 122.870 119.300 0.101 0.000 2.531 242 C HA 0.159 4.619 4.460 0.001 0.000 0.401 242 C C 0.948 175.990 174.990 0.087 0.000 1.473 242 C CA -0.378 58.717 59.018 0.129 0.000 1.472 242 C CB -1.918 25.944 27.740 0.204 0.000 2.429 242 C HN 0.693 nan 8.230 nan 0.000 0.620 243 M N 3.894 123.531 119.600 0.062 0.000 2.286 243 M HA 0.201 4.682 4.480 0.001 0.000 0.365 243 M C 1.371 177.699 176.300 0.047 0.000 1.443 243 M CA 1.948 57.270 55.300 0.036 0.000 0.951 243 M CB 0.083 32.694 32.600 0.019 0.000 1.961 243 M HN 1.047 nan 8.290 nan 0.000 0.468 244 G N 3.012 111.831 108.800 0.032 0.000 2.168 244 G HA2 -0.252 3.709 3.960 0.001 0.000 0.263 244 G HA3 -0.252 3.709 3.960 0.001 0.000 0.263 244 G C 0.196 175.135 174.900 0.064 0.000 0.977 244 G CA 0.421 45.544 45.100 0.038 0.000 0.659 244 G HN 1.089 nan 8.290 nan 0.000 0.533 245 G N -1.116 107.734 108.800 0.083 0.000 3.387 245 G HA2 0.542 4.502 3.960 0.001 0.000 0.194 245 G HA3 0.542 4.502 3.960 0.001 0.000 0.194 245 G C 1.296 176.276 174.900 0.134 0.000 1.417 245 G CA 0.332 45.503 45.100 0.118 0.000 0.777 245 G HN 0.244 nan 8.290 nan 0.000 0.721 246 M N 0.279 119.978 119.600 0.165 0.000 2.279 246 M HA 0.039 4.519 4.480 0.001 0.000 0.264 246 M C 1.010 177.350 176.300 0.067 0.000 1.062 246 M CA 0.953 56.392 55.300 0.231 0.000 1.099 246 M CB -0.253 32.473 32.600 0.210 0.000 1.394 246 M HN 0.489 nan 8.290 nan 0.000 0.426 247 N N 1.902 120.625 118.700 0.038 0.000 2.688 247 N HA -0.229 4.512 4.740 0.001 0.000 0.258 247 N C -0.518 174.972 175.510 -0.033 0.000 1.016 247 N CA 1.017 54.061 53.050 -0.011 0.000 0.747 247 N CB -0.683 37.771 38.487 -0.055 0.000 0.895 247 N HN 0.503 nan 8.380 nan 0.000 0.543 248 R N -2.568 117.933 120.500 0.002 0.000 4.000 248 R HA -0.280 4.060 4.340 0.001 0.000 0.348 248 R C -0.438 175.856 176.300 -0.010 0.000 1.204 248 R CA 1.633 57.734 56.100 0.002 0.000 0.987 248 R CB -1.489 28.811 30.300 0.001 0.000 1.446 248 R HN 0.572 nan 8.270 nan 0.000 0.555 249 R N 1.678 122.164 120.500 -0.023 0.000 2.254 249 R HA 0.258 4.598 4.340 0.001 0.000 0.318 249 R C -2.047 174.310 176.300 0.095 0.000 1.031 249 R CA -1.820 54.268 56.100 -0.020 0.000 0.905 249 R CB 0.673 30.833 30.300 -0.233 0.000 1.050 249 R HN -0.067 nan 8.270 nan 0.000 0.456 250 P HA 0.047 nan 4.420 nan 0.000 0.269 250 P C -0.465 176.880 177.300 0.074 0.000 1.209 250 P CA 0.120 63.242 63.100 0.036 0.000 0.776 250 P CB 0.625 32.329 31.700 0.007 0.000 0.876 251 I N -0.929 119.622 120.570 -0.032 0.000 3.002 251 I HA 0.582 4.753 4.170 0.001 0.000 0.310 251 I C -0.878 175.156 176.117 -0.138 0.000 1.087 251 I CA -1.640 59.601 61.300 -0.099 0.000 1.017 251 I CB 1.935 39.817 38.000 -0.196 0.000 1.226 251 I HN 0.064 nan 8.210 nan 0.000 0.443 252 L N 2.064 123.193 121.223 -0.157 0.000 2.334 252 L HA 0.554 4.894 4.340 0.001 0.000 0.276 252 L C -0.314 176.384 176.870 -0.287 0.000 1.014 252 L CA -0.629 54.084 54.840 -0.212 0.000 0.815 252 L CB 1.967 43.941 42.059 -0.143 0.000 1.268 252 L HN 0.642 nan 8.230 nan 0.000 0.428 253 T N 3.435 117.680 114.554 -0.516 0.000 2.767 253 T HA 0.541 4.891 4.350 0.001 0.000 0.288 253 T C -0.030 174.391 174.700 -0.465 0.000 0.963 253 T CA -0.207 61.569 62.100 -0.539 0.000 1.019 253 T CB 0.710 69.087 68.868 -0.818 0.000 0.923 253 T HN 0.255 nan 8.240 nan 0.000 0.468 254 I N 4.592 125.031 120.570 -0.219 0.000 2.321 254 I HA 0.339 4.509 4.170 0.001 0.000 0.291 254 I C -0.224 175.893 176.117 0.000 0.000 0.998 254 I CA -0.750 60.504 61.300 -0.077 0.000 1.227 254 I CB 0.916 38.898 38.000 -0.030 0.000 1.368 254 I HN 0.340 nan 8.210 nan 0.000 0.466 255 I N 5.685 126.326 120.570 0.119 0.000 2.321 255 I HA 0.314 4.484 4.170 0.001 0.000 0.291 255 I C 0.084 176.386 176.117 0.308 0.000 0.998 255 I CA -0.166 61.276 61.300 0.238 0.000 1.227 255 I CB 1.166 39.403 38.000 0.395 0.000 1.368 255 I HN 0.490 nan 8.210 nan 0.000 0.466 256 T N 7.004 121.675 114.554 0.195 0.000 2.807 256 T HA 0.470 4.820 4.350 0.001 0.000 0.279 256 T C -0.339 174.352 174.700 -0.015 0.000 0.993 256 T CA -0.484 61.698 62.100 0.137 0.000 0.970 256 T CB 1.987 70.907 68.868 0.087 0.000 0.950 256 T HN 0.254 nan 8.240 nan 0.000 0.441 257 L N 3.711 124.825 121.223 -0.181 0.000 2.276 257 L HA 0.512 4.852 4.340 0.001 0.000 0.286 257 L C -0.123 176.653 176.870 -0.156 0.000 1.061 257 L CA 0.182 54.806 54.840 -0.361 0.000 0.807 257 L CB 0.503 42.090 42.059 -0.787 0.000 1.177 257 L HN 0.645 nan 8.230 nan 0.000 0.429 258 E N 2.084 122.208 120.200 -0.128 0.000 2.343 258 E HA 0.329 4.680 4.350 0.001 0.000 0.270 258 E C -1.333 175.224 176.600 -0.070 0.000 0.895 258 E CA -0.911 55.454 56.400 -0.059 0.000 0.767 258 E CB 1.734 31.415 29.700 -0.032 0.000 1.248 258 E HN 0.670 nan 8.360 nan 0.000 0.440 259 D N -0.070 120.309 120.400 -0.035 0.000 2.433 259 D HA -0.029 4.611 4.640 0.001 0.000 0.255 259 D C 0.971 177.253 176.300 -0.029 0.000 1.226 259 D CA -0.305 53.673 54.000 -0.036 0.000 1.015 259 D CB 0.567 41.362 40.800 -0.010 0.000 1.091 259 D HN 0.362 nan 8.370 nan 0.000 0.527 260 S N -0.977 114.708 115.700 -0.025 0.000 2.469 260 S HA -0.121 4.349 4.470 0.001 0.000 0.238 260 S C 1.430 176.023 174.600 -0.012 0.000 0.998 260 S CA 0.789 58.977 58.200 -0.020 0.000 0.957 260 S CB -0.447 62.742 63.200 -0.018 0.000 0.764 260 S HN 0.381 nan 8.310 nan 0.000 0.514 261 S N 0.141 115.836 115.700 -0.008 0.000 2.540 261 S HA 0.519 4.990 4.470 0.001 0.000 0.218 261 S C 1.314 175.913 174.600 -0.001 0.000 0.977 261 S CA 0.176 58.374 58.200 -0.003 0.000 0.918 261 S CB 0.464 63.664 63.200 -0.000 0.000 0.806 261 S HN 1.013 nan 8.310 nan 0.000 0.496 262 G N 2.305 111.103 108.800 -0.003 0.000 2.176 262 G HA2 -0.203 3.757 3.960 0.001 0.000 0.232 262 G HA3 -0.203 3.757 3.960 0.001 0.000 0.232 262 G C -0.246 174.658 174.900 0.007 0.000 0.986 262 G CA -0.621 44.479 45.100 0.000 0.000 0.643 262 G HN 0.447 nan 8.290 nan 0.000 0.522 263 N N 0.337 119.043 118.700 0.010 0.000 2.518 263 N HA 0.339 5.079 4.740 0.001 0.000 0.266 263 N C 0.285 175.817 175.510 0.037 0.000 1.196 263 N CA -0.225 52.838 53.050 0.021 0.000 0.947 263 N CB 1.661 40.163 38.487 0.024 0.000 1.098 263 N HN 0.376 nan 8.380 nan 0.000 0.450 264 L N 2.298 123.555 121.223 0.057 0.000 2.410 264 L HA 0.096 4.437 4.340 0.001 0.000 0.273 264 L C 0.542 177.519 176.870 0.178 0.000 1.144 264 L CA 0.483 55.385 54.840 0.104 0.000 0.863 264 L CB 0.167 42.286 42.059 0.100 0.000 1.140 264 L HN 0.543 nan 8.230 nan 0.000 0.463 265 L N 4.784 126.104 121.223 0.161 0.000 2.749 265 L HA 0.553 4.893 4.340 0.001 0.000 0.242 265 L C 0.816 177.749 176.870 0.105 0.000 1.103 265 L CA 0.203 55.153 54.840 0.183 0.000 0.906 265 L CB 0.148 42.256 42.059 0.080 0.000 1.228 265 L HN 0.806 nan 8.230 nan 0.000 0.517 266 G N 0.327 109.206 108.800 0.132 0.000 2.616 266 G HA2 0.543 4.504 3.960 0.001 0.000 0.294 266 G HA3 0.543 4.504 3.960 0.001 0.000 0.294 266 G C -1.925 173.212 174.900 0.395 0.000 1.489 266 G CA -0.517 44.669 45.100 0.143 0.000 0.836 266 G HN -0.090 nan 8.290 nan 0.000 0.527 267 R N 0.897 121.697 120.500 0.501 0.000 2.548 267 R HA 0.492 4.832 4.340 0.001 0.000 0.280 267 R C -1.396 175.067 176.300 0.271 0.000 1.061 267 R CA -0.731 55.621 56.100 0.420 0.000 0.915 267 R CB 1.582 32.063 30.300 0.302 0.000 1.210 267 R HN 0.618 nan 8.270 nan 0.000 0.442 268 N N 0.243 119.073 118.700 0.217 0.000 2.831 268 N HA 0.489 5.229 4.740 0.001 0.000 0.276 268 N C -1.565 174.039 175.510 0.157 0.000 1.416 268 N CA -0.526 52.577 53.050 0.087 0.000 0.799 268 N CB 2.324 40.737 38.487 -0.124 0.000 1.554 268 N HN 0.695 nan 8.380 nan 0.000 0.541 269 S N -0.583 115.230 115.700 0.188 0.000 2.567 269 S HA 0.798 5.269 4.470 0.001 0.000 0.270 269 S C -1.593 173.187 174.600 0.300 0.000 1.152 269 S CA -0.902 57.378 58.200 0.133 0.000 0.835 269 S CB 1.334 64.550 63.200 0.027 0.000 1.115 269 S HN 0.496 nan 8.310 nan 0.000 0.459 270 F N -1.197 118.814 119.950 0.103 0.000 2.654 270 F HA 0.789 5.303 4.527 -0.022 0.000 0.308 270 F C -0.667 175.129 175.800 -0.007 0.000 1.108 270 F CA -0.983 57.061 58.000 0.073 0.000 0.957 270 F CB 1.017 40.089 39.000 0.119 0.000 1.309 270 F HN 0.826 nan 8.300 nan 0.000 0.446 271 E N 1.173 121.409 120.200 0.060 0.000 2.349 271 E HA 0.679 5.030 4.350 0.001 0.000 0.262 271 E C -1.528 175.010 176.600 -0.103 0.000 1.088 271 E CA -0.777 55.568 56.400 -0.091 0.000 0.899 271 E CB 1.715 31.356 29.700 -0.097 0.000 1.044 271 E HN 0.610 nan 8.360 nan 0.000 0.420 272 V N 3.400 123.179 119.914 -0.226 0.000 2.709 272 V HA 0.439 4.560 4.120 0.001 0.000 0.308 272 V C -0.503 175.365 176.094 -0.377 0.000 1.062 272 V CA -0.817 61.294 62.300 -0.314 0.000 0.901 272 V CB 1.835 33.401 31.823 -0.427 0.000 1.003 272 V HN 0.651 nan 8.190 nan 0.000 0.425 273 R N 2.890 123.100 120.500 -0.484 0.000 2.409 273 R HA 0.704 5.044 4.340 0.001 0.000 0.313 273 R C -1.636 174.552 176.300 -0.188 0.000 0.953 273 R CA -0.403 55.510 56.100 -0.312 0.000 0.849 273 R CB 1.849 31.973 30.300 -0.294 0.000 1.171 273 R HN 0.578 nan 8.270 nan 0.000 0.458 274 V N 5.098 124.936 119.914 -0.128 0.000 2.406 274 V HA 0.402 4.522 4.120 0.001 0.000 0.272 274 V C 0.266 176.373 176.094 0.023 0.000 1.043 274 V CA -0.472 61.797 62.300 -0.051 0.000 0.915 274 V CB 0.415 32.220 31.823 -0.030 0.000 0.988 274 V HN 0.991 nan 8.190 nan 0.000 0.466 275 C N 2.319 121.654 119.300 0.059 0.000 3.321 275 C HA 0.844 5.305 4.460 0.001 0.000 0.329 275 C C 1.291 176.325 174.990 0.073 0.000 1.394 275 C CA -0.247 58.816 59.018 0.074 0.000 1.291 275 C CB 1.252 29.052 27.740 0.101 0.000 1.606 275 C HN 0.899 nan 8.230 nan 0.000 0.463 276 A N -0.791 122.068 122.820 0.064 0.000 1.929 276 A HA 0.140 4.461 4.320 0.001 0.000 0.216 276 A C 0.973 178.587 177.584 0.050 0.000 1.176 276 A CA 1.633 53.704 52.037 0.056 0.000 0.628 276 A CB -0.573 18.457 19.000 0.050 0.000 0.816 276 A HN 1.071 nan 8.150 nan 0.000 0.444 277 C N -0.098 119.230 119.300 0.047 0.000 2.787 277 C HA 0.407 4.867 4.460 0.001 0.000 0.265 277 C C -1.655 173.348 174.990 0.023 0.000 1.190 277 C CA -0.881 58.154 59.018 0.029 0.000 1.616 277 C CB 0.333 28.080 27.740 0.013 0.000 1.732 277 C HN 0.378 nan 8.230 nan 0.000 0.433 278 P HA -0.100 nan 4.420 nan 0.000 0.215 278 P C 1.735 178.974 177.300 -0.103 0.000 1.153 278 P CA 1.716 64.852 63.100 0.060 0.000 0.853 278 P CB 0.214 31.986 31.700 0.119 0.000 0.788 279 G N 0.025 108.779 108.800 -0.077 0.000 2.421 279 G HA2 -0.282 3.679 3.960 0.001 0.000 0.216 279 G HA3 -0.282 3.679 3.960 0.001 0.000 0.216 279 G C 1.745 176.547 174.900 -0.162 0.000 1.171 279 G CA 0.798 45.826 45.100 -0.119 0.000 0.775 279 G HN 0.212 nan 8.290 nan 0.000 0.543 280 R N 0.426 120.860 120.500 -0.110 0.000 2.080 280 R HA -0.110 4.230 4.340 0.001 0.000 0.236 280 R C 1.989 178.197 176.300 -0.152 0.000 1.137 280 R CA 2.014 58.054 56.100 -0.101 0.000 0.943 280 R CB -0.370 29.899 30.300 -0.052 0.000 0.846 280 R HN 0.211 nan 8.270 nan 0.000 0.431 281 D N -0.248 120.051 120.400 -0.167 0.000 2.183 281 D HA -0.137 4.503 4.640 0.001 0.000 0.203 281 D C 1.899 177.897 176.300 -0.504 0.000 0.969 281 D CA 0.838 54.734 54.000 -0.174 0.000 0.842 281 D CB -0.261 40.552 40.800 0.022 0.000 0.957 281 D HN 0.309 nan 8.370 nan 0.000 0.484 282 R N 1.013 120.924 120.500 -0.982 0.000 2.070 282 R HA -0.083 4.257 4.340 0.001 0.000 0.233 282 R C 2.142 178.111 176.300 -0.552 0.000 1.137 282 R CA 1.180 56.443 56.100 -1.394 0.000 0.945 282 R CB 0.059 29.697 30.300 -1.102 0.000 0.845 282 R HN 0.049 nan 8.270 nan 0.000 0.430 283 R N -0.441 119.854 120.500 -0.342 0.000 2.091 283 R HA -0.093 4.247 4.340 0.001 0.000 0.238 283 R C 2.362 178.581 176.300 -0.135 0.000 1.136 283 R CA 2.175 58.162 56.100 -0.188 0.000 0.959 283 R CB -0.485 29.734 30.300 -0.135 0.000 0.856 283 R HN 0.320 nan 8.270 nan 0.000 0.437 284 T N 1.036 115.513 114.554 -0.128 0.000 2.652 284 T HA -0.160 4.190 4.350 0.001 0.000 0.267 284 T C 1.570 176.243 174.700 -0.046 0.000 1.039 284 T CA 1.563 63.621 62.100 -0.070 0.000 1.153 284 T CB -0.170 68.670 68.868 -0.047 0.000 0.863 284 T HN 0.397 nan 8.240 nan 0.000 0.428 285 E N 1.067 121.242 120.200 -0.040 0.000 2.077 285 E HA -0.147 4.203 4.350 0.001 0.000 0.193 285 E C 2.344 178.947 176.600 0.005 0.000 0.989 285 E CA 0.954 57.371 56.400 0.029 0.000 0.800 285 E CB -0.194 29.599 29.700 0.155 0.000 0.746 285 E HN 0.613 nan 8.360 nan 0.000 0.452 286 E N 0.804 120.982 120.200 -0.037 0.000 2.058 286 E HA -0.230 4.121 4.350 0.001 0.000 0.194 286 E C 2.102 178.684 176.600 -0.030 0.000 0.997 286 E CA 1.125 57.502 56.400 -0.037 0.000 0.801 286 E CB -0.018 29.640 29.700 -0.069 0.000 0.746 286 E HN 0.072 nan 8.360 nan 0.000 0.450 287 E N 1.223 121.400 120.200 -0.037 0.000 2.077 287 E HA -0.163 4.187 4.350 0.001 0.000 0.193 287 E C 1.394 177.984 176.600 -0.016 0.000 0.989 287 E CA 1.360 57.743 56.400 -0.028 0.000 0.800 287 E CB -0.244 29.437 29.700 -0.032 0.000 0.746 287 E HN 0.250 nan 8.360 nan 0.000 0.452 288 N N -0.571 118.123 118.700 -0.011 0.000 2.430 288 N HA -0.163 4.578 4.740 0.001 0.000 0.186 288 N C 0.944 176.454 175.510 0.000 0.000 1.032 288 N CA 0.337 53.386 53.050 -0.002 0.000 0.893 288 N CB -0.075 38.415 38.487 0.006 0.000 0.957 288 N HN 0.118 nan 8.380 nan 0.000 0.442 289 L N 0.630 121.852 121.223 -0.002 0.000 2.627 289 L HA 0.124 4.464 4.340 0.001 0.000 0.232 289 L C 1.077 177.945 176.870 -0.004 0.000 1.150 289 L CA 0.613 55.453 54.840 -0.000 0.000 0.917 289 L CB 0.079 42.137 42.059 -0.000 0.000 1.104 289 L HN -0.014 nan 8.230 nan 0.000 0.445 290 R N -1.083 119.413 120.500 -0.006 0.000 2.521 290 R HA 0.435 4.775 4.340 0.001 0.000 0.289 290 R C 0.156 176.453 176.300 -0.005 0.000 0.936 290 R CA 0.607 56.703 56.100 -0.007 0.000 1.089 290 R CB 0.535 30.829 30.300 -0.010 0.000 1.348 290 R HN 0.073 nan 8.270 nan 0.000 0.536 291 K N 0.000 120.397 120.400 -0.004 0.000 2.780 291 K HA 0.000 4.320 4.320 0.001 0.000 0.191 291 K CA 0.000 nan 56.287 nan 0.000 0.838 291 K CB 0.000 nan 32.500 nan 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543