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 1uol_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENLR 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 0.000 174.608 174.600 0.014 0.000 1.055 96 S CA 0.000 58.206 58.200 0.009 0.000 1.107 96 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 97 V N 3.121 123.038 119.914 0.006 0.000 2.555 97 V HA 0.450 4.570 4.120 0.000 0.000 0.283 97 V C -2.875 173.218 176.094 -0.001 0.000 1.020 97 V CA -1.115 61.190 62.300 0.008 0.000 0.883 97 V CB 0.955 32.787 31.823 0.015 0.000 1.030 97 V HN 0.579 nan 8.190 nan 0.000 0.448 98 P HA 0.093 nan 4.420 nan 0.000 0.264 98 P C 0.183 177.480 177.300 -0.004 0.000 1.183 98 P CA 0.532 63.625 63.100 -0.011 0.000 0.763 98 P CB 0.485 32.174 31.700 -0.019 0.000 0.807 99 S N 1.610 117.308 115.700 -0.003 0.000 2.572 99 S HA 0.028 4.498 4.470 0.000 0.000 0.279 99 S C 0.754 175.364 174.600 0.018 0.000 1.341 99 S CA -0.226 57.977 58.200 0.004 0.000 1.043 99 S CB 0.164 63.362 63.200 -0.003 0.000 0.887 99 S HN 0.586 nan 8.310 nan 0.000 0.516 100 Q N 2.292 122.107 119.800 0.026 0.000 2.135 100 Q HA 0.286 4.626 4.340 0.000 0.000 0.222 100 Q C -0.577 175.461 176.000 0.064 0.000 0.808 100 Q CA -0.670 55.157 55.803 0.040 0.000 1.049 100 Q CB 0.218 28.971 28.738 0.025 0.000 1.168 100 Q HN 0.343 nan 8.270 nan 0.000 0.483 101 K N 2.297 122.734 120.400 0.062 0.000 2.379 101 K HA 0.163 4.483 4.320 0.000 0.000 0.284 101 K C -0.270 176.410 176.600 0.133 0.000 1.044 101 K CA 0.091 56.426 56.287 0.079 0.000 0.974 101 K CB 0.996 33.527 32.500 0.051 0.000 0.962 101 K HN 0.094 nan 8.250 nan 0.000 0.474 102 T N 3.299 117.939 114.554 0.143 0.000 2.902 102 T HA -0.007 4.343 4.350 0.000 0.000 0.301 102 T C -0.400 174.454 174.700 0.257 0.000 1.012 102 T CA 0.448 62.657 62.100 0.182 0.000 1.151 102 T CB -0.147 68.805 68.868 0.139 0.000 0.946 102 T HN 0.381 nan 8.240 nan 0.000 0.542 103 Y N 2.431 122.804 120.300 0.122 0.000 2.317 103 Y HA 0.254 4.804 4.550 0.000 0.000 0.329 103 Y C 0.748 176.747 175.900 0.165 0.000 1.101 103 Y CA -0.908 57.260 58.100 0.114 0.000 1.228 103 Y CB 0.845 39.361 38.460 0.094 0.000 1.123 103 Y HN 0.656 nan 8.280 nan 0.000 0.457 104 Q N 4.038 123.740 119.800 -0.163 0.000 2.230 104 Q HA 0.162 4.502 4.340 0.000 0.000 0.202 104 Q C 1.189 176.961 176.000 -0.379 0.000 0.963 104 Q CA 1.022 56.733 55.803 -0.152 0.000 0.866 104 Q CB 0.105 28.802 28.738 -0.069 0.000 0.931 104 Q HN 1.059 nan 8.270 nan 0.000 0.452 105 G N 0.361 108.594 108.800 -0.945 0.000 2.692 105 G HA2 -0.325 3.635 3.960 0.000 0.000 0.248 105 G HA3 -0.325 3.635 3.960 0.000 0.000 0.248 105 G C 0.506 175.206 174.900 -0.333 0.000 1.340 105 G CA 0.002 44.599 45.100 -0.837 0.000 0.896 105 G HN 0.275 nan 8.290 nan 0.000 0.570 106 S N -0.824 114.698 115.700 -0.296 0.000 2.419 106 S HA -0.070 4.400 4.470 0.000 0.000 0.233 106 S C 1.688 175.973 174.600 -0.525 0.000 1.016 106 S CA 2.342 60.291 58.200 -0.417 0.000 0.974 106 S CB -0.226 62.624 63.200 -0.584 0.000 0.786 106 S HN 0.511 nan 8.310 nan 0.000 0.492 107 Y N 0.770 121.030 120.300 -0.068 0.000 2.457 107 Y HA 0.361 4.911 4.550 0.000 0.000 0.263 107 Y C 1.599 177.503 175.900 0.007 0.000 1.164 107 Y CA -0.353 57.725 58.100 -0.036 0.000 1.274 107 Y CB -0.369 38.050 38.460 -0.068 0.000 1.097 107 Y HN 0.251 nan 8.280 nan 0.000 0.523 108 G N 1.229 110.069 108.800 0.067 0.000 2.333 108 G HA2 -0.346 3.614 3.960 0.000 0.000 0.296 108 G HA3 -0.346 3.614 3.960 0.000 0.000 0.296 108 G C -0.226 174.761 174.900 0.144 0.000 1.059 108 G CA -0.142 44.997 45.100 0.066 0.000 1.050 108 G HN 0.342 nan 8.290 nan 0.000 0.508 109 F N 2.400 122.353 119.950 0.005 0.000 2.427 109 F HA 0.734 5.261 4.527 0.000 0.000 0.352 109 F C 0.676 176.505 175.800 0.049 0.000 1.100 109 F CA -0.749 57.270 58.000 0.032 0.000 1.191 109 F CB 0.675 39.676 39.000 0.003 0.000 1.128 109 F HN 0.595 nan 8.300 nan 0.000 0.533 110 R N 6.275 126.334 120.500 -0.735 0.000 2.690 110 R HA 0.437 4.777 4.340 0.000 0.000 0.269 110 R C -2.234 173.746 176.300 -0.533 0.000 1.037 110 R CA -0.867 54.873 56.100 -0.600 0.000 0.877 110 R CB 0.621 30.795 30.300 -0.210 0.000 1.255 110 R HN 0.767 nan 8.270 nan 0.000 0.467 111 L N 0.262 121.266 121.223 -0.364 0.000 2.439 111 L HA 0.794 5.134 4.340 0.000 0.000 0.259 111 L C 0.762 177.494 176.870 -0.230 0.000 1.129 111 L CA -0.574 54.086 54.840 -0.300 0.000 0.803 111 L CB 1.424 43.298 42.059 -0.309 0.000 1.161 111 L HN 0.939 nan 8.230 nan 0.000 0.462 112 G N 0.340 108.903 108.800 -0.394 0.000 2.706 112 G HA2 0.682 4.642 3.960 0.000 0.000 0.297 112 G HA3 0.682 4.642 3.960 0.000 0.000 0.297 112 G C -1.718 172.724 174.900 -0.763 0.000 1.403 112 G CA -0.306 44.632 45.100 -0.271 0.000 0.954 112 G HN 0.236 nan 8.290 nan 0.000 0.500 113 F N 0.243 120.036 119.950 -0.260 0.000 2.563 113 F HA 0.561 5.088 4.527 0.000 0.000 0.316 113 F C 0.566 176.208 175.800 -0.264 0.000 1.076 113 F CA -0.880 56.921 58.000 -0.332 0.000 0.921 113 F CB 2.022 40.617 39.000 -0.676 0.000 1.209 113 F HN 0.197 nan 8.300 nan 0.000 0.462 114 L N 1.513 122.737 121.223 0.002 0.000 2.476 114 L HA 0.203 4.543 4.340 0.000 0.000 0.255 114 L C -0.510 176.261 176.870 -0.164 0.000 1.218 114 L CA -0.366 54.461 54.840 -0.022 0.000 0.819 114 L CB 0.293 42.390 42.059 0.064 0.000 1.119 114 L HN 0.577 nan 8.230 nan 0.000 0.485 115 H N -0.425 118.725 119.070 0.133 0.000 2.690 115 H HA 0.200 4.756 4.556 0.000 0.000 0.280 115 H C 0.276 175.658 175.328 0.090 0.000 1.138 115 H CA -0.229 55.890 56.048 0.118 0.000 1.241 115 H CB 0.963 30.780 29.762 0.091 0.000 1.394 115 H HN 0.444 nan 8.280 nan 0.000 0.489 116 S N 2.065 117.845 115.700 0.133 0.000 2.548 116 S HA 0.250 4.720 4.470 0.000 0.000 0.215 116 S C 1.180 175.826 174.600 0.076 0.000 0.976 116 S CA 0.312 58.571 58.200 0.098 0.000 0.908 116 S CB 0.262 63.513 63.200 0.084 0.000 0.781 116 S HN 1.079 nan 8.310 nan 0.000 0.519 117 G N 1.602 110.449 108.800 0.077 0.000 2.760 117 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 117 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 117 G C 0.102 175.006 174.900 0.007 0.000 1.359 117 G CA -0.151 44.974 45.100 0.042 0.000 0.861 117 G HN 0.636 nan 8.290 nan 0.000 0.541 118 T N -2.455 112.089 114.554 -0.016 0.000 3.331 118 T HA 0.725 5.075 4.350 0.000 0.000 0.282 118 T C 0.721 175.400 174.700 -0.036 0.000 1.010 118 T CA 1.207 63.278 62.100 -0.049 0.000 0.928 118 T CB 0.493 69.310 68.868 -0.085 0.000 1.154 118 T HN 2.193 nan 8.240 nan 0.000 0.516 119 A N 1.622 124.435 122.820 -0.013 0.000 2.488 119 A HA 0.372 4.692 4.320 0.000 0.000 0.249 119 A C 1.305 178.886 177.584 -0.006 0.000 1.083 119 A CA -0.500 51.534 52.037 -0.006 0.000 0.768 119 A CB 0.255 19.258 19.000 0.005 0.000 1.017 119 A HN 0.564 nan 8.150 nan 0.000 0.496 120 K N 1.433 121.828 120.400 -0.007 0.000 2.444 120 K HA -0.165 4.155 4.320 0.000 0.000 0.200 120 K C 1.639 178.246 176.600 0.011 0.000 1.045 120 K CA 1.707 57.992 56.287 -0.003 0.000 0.934 120 K CB -0.124 32.375 32.500 -0.003 0.000 0.756 120 K HN 0.819 nan 8.250 nan 0.000 0.477 121 S N -0.284 115.425 115.700 0.014 0.000 2.535 121 S HA 0.070 4.540 4.470 0.000 0.000 0.214 121 S C 0.724 175.341 174.600 0.029 0.000 0.980 121 S CA -0.611 57.602 58.200 0.023 0.000 0.907 121 S CB 0.144 63.356 63.200 0.020 0.000 0.790 121 S HN 0.034 nan 8.310 nan 0.000 0.510 122 V N 3.866 123.796 119.914 0.027 0.000 2.673 122 V HA 0.149 4.269 4.120 0.000 0.000 0.303 122 V C 1.766 177.889 176.094 0.049 0.000 1.046 122 V CA 1.208 63.529 62.300 0.035 0.000 1.126 122 V CB 1.119 32.961 31.823 0.030 0.000 0.934 122 V HN 0.730 nan 8.190 nan 0.000 0.487 123 T N 1.912 116.498 114.554 0.055 0.000 3.051 123 T HA 0.130 4.480 4.350 0.000 0.000 0.255 123 T C 0.433 175.184 174.700 0.085 0.000 1.085 123 T CA 0.479 62.618 62.100 0.066 0.000 1.109 123 T CB -0.034 68.866 68.868 0.052 0.000 0.921 123 T HN 0.692 nan 8.240 nan 0.000 0.488 124 C N 1.249 120.602 119.300 0.087 0.000 2.931 124 C HA 0.738 5.198 4.460 0.000 0.000 0.370 124 C C -1.023 174.038 174.990 0.118 0.000 1.071 124 C CA -0.135 58.952 59.018 0.115 0.000 1.266 124 C CB 0.869 28.678 27.740 0.115 0.000 1.691 124 C HN 0.534 nan 8.230 nan 0.000 0.511 125 T N 4.017 118.660 114.554 0.149 0.000 2.982 125 T HA 0.568 4.918 4.350 0.000 0.000 0.321 125 T C -1.950 172.865 174.700 0.191 0.000 1.229 125 T CA -0.200 61.981 62.100 0.135 0.000 1.044 125 T CB 1.284 70.189 68.868 0.062 0.000 1.184 125 T HN 0.805 nan 8.240 nan 0.000 0.477 126 Y N 3.112 123.409 120.300 -0.007 0.000 2.360 126 Y HA 0.676 5.226 4.550 0.000 0.000 0.337 126 Y C -0.110 175.759 175.900 -0.052 0.000 1.039 126 Y CA -0.660 57.370 58.100 -0.116 0.000 1.109 126 Y CB 1.845 40.078 38.460 -0.378 0.000 1.201 126 Y HN 0.556 nan 8.280 nan 0.000 0.458 127 S N 7.796 122.995 115.700 -0.834 0.000 2.461 127 S HA 0.389 4.859 4.470 0.000 0.000 0.322 127 S C -2.223 171.837 174.600 -0.901 0.000 1.063 127 S CA -1.688 56.161 58.200 -0.584 0.000 1.120 127 S CB 0.998 64.095 63.200 -0.172 0.000 0.968 127 S HN 0.648 nan 8.310 nan 0.000 0.467 128 P HA 0.015 nan 4.420 nan 0.000 0.218 128 P C 1.343 178.588 177.300 -0.092 0.000 1.149 128 P CA 0.993 64.003 63.100 -0.150 0.000 0.817 128 P CB 0.120 31.884 31.700 0.107 0.000 0.785 129 A N -0.879 121.886 122.820 -0.092 0.000 1.969 129 A HA -0.106 4.214 4.320 0.000 0.000 0.218 129 A C 1.957 179.515 177.584 -0.043 0.000 1.169 129 A CA 1.393 53.404 52.037 -0.043 0.000 0.635 129 A CB -1.374 17.605 19.000 -0.034 0.000 0.810 129 A HN 0.167 nan 8.150 nan 0.000 0.445 130 L N -1.379 119.793 121.223 -0.085 0.000 2.616 130 L HA 0.172 4.512 4.340 0.000 0.000 0.229 130 L C 0.808 177.638 176.870 -0.068 0.000 1.110 130 L CA 0.238 55.048 54.840 -0.050 0.000 0.884 130 L CB -0.259 41.799 42.059 -0.002 0.000 1.115 130 L HN 0.637 nan 8.230 nan 0.000 0.481 131 N N 1.837 120.460 118.700 -0.129 0.000 2.725 131 N HA -0.239 4.501 4.740 0.000 0.000 0.251 131 N C -0.106 175.395 175.510 -0.015 0.000 1.031 131 N CA 0.421 53.470 53.050 -0.002 0.000 0.720 131 N CB -0.296 38.271 38.487 0.133 0.000 0.930 131 N HN 0.340 nan 8.380 nan 0.000 0.543 132 K N 1.268 121.503 120.400 -0.276 0.000 2.482 132 K HA 0.414 4.734 4.320 0.000 0.000 0.251 132 K C -1.214 175.226 176.600 -0.266 0.000 0.936 132 K CA -0.804 55.356 56.287 -0.211 0.000 0.791 132 K CB 1.203 33.535 32.500 -0.280 0.000 1.213 132 K HN 0.153 nan 8.250 nan 0.000 0.428 133 L N 4.646 125.799 121.223 -0.116 0.000 2.289 133 L HA 0.529 4.869 4.340 0.000 0.000 0.285 133 L C -1.649 175.079 176.870 -0.238 0.000 1.049 133 L CA 0.059 54.880 54.840 -0.033 0.000 0.804 133 L CB 0.511 42.614 42.059 0.075 0.000 1.195 133 L HN 0.504 nan 8.230 nan 0.000 0.428 134 F N 4.777 124.706 119.950 -0.035 0.000 2.449 134 F HA 0.608 5.135 4.527 0.000 0.000 0.342 134 F C 0.226 176.025 175.800 -0.003 0.000 1.127 134 F CA -0.546 57.437 58.000 -0.029 0.000 0.975 134 F CB 1.345 40.329 39.000 -0.027 0.000 1.146 134 F HN 0.712 nan 8.300 nan 0.000 0.444 135 C N 1.020 120.394 119.300 0.124 0.000 3.241 135 C HA 0.711 5.171 4.460 0.000 0.000 0.312 135 C C -0.772 174.285 174.990 0.112 0.000 1.350 135 C CA -1.054 58.032 59.018 0.113 0.000 1.415 135 C CB 1.362 29.157 27.740 0.091 0.000 1.770 135 C HN 0.840 nan 8.230 nan 0.000 0.466 136 Q N 0.582 120.448 119.800 0.110 0.000 2.256 136 Q HA 0.490 4.830 4.340 0.000 0.000 0.232 136 Q C -0.386 175.626 176.000 0.019 0.000 0.965 136 Q CA -0.708 55.160 55.803 0.108 0.000 0.908 136 Q CB 1.131 29.934 28.738 0.110 0.000 1.209 136 Q HN 0.712 nan 8.270 nan 0.000 0.489 137 L N 1.644 122.799 121.223 -0.114 0.000 2.559 137 L HA 0.036 4.376 4.340 0.000 0.000 0.274 137 L C 0.370 177.168 176.870 -0.119 0.000 1.205 137 L CA 1.556 56.212 54.840 -0.307 0.000 0.907 137 L CB -0.248 41.404 42.059 -0.679 0.000 1.153 137 L HN 0.862 nan 8.230 nan 0.000 0.490 138 A N 2.668 125.444 122.820 -0.074 0.000 2.829 138 A HA -0.222 4.098 4.320 0.000 0.000 0.267 138 A C 0.776 178.375 177.584 0.025 0.000 1.370 138 A CA 1.405 53.432 52.037 -0.017 0.000 0.900 138 A CB -2.060 16.912 19.000 -0.047 0.000 1.044 138 A HN 0.649 nan 8.150 nan 0.000 0.691 139 K N 0.432 120.861 120.400 0.048 0.000 2.098 139 K HA 0.461 4.781 4.320 0.000 0.000 0.257 139 K C 0.384 177.024 176.600 0.067 0.000 0.999 139 K CA -0.129 56.188 56.287 0.050 0.000 0.924 139 K CB 0.343 32.876 32.500 0.054 0.000 1.028 139 K HN 0.320 nan 8.250 nan 0.000 0.466 140 T N 1.325 115.888 114.554 0.016 0.000 2.867 140 T HA 0.048 4.398 4.350 0.000 0.000 0.297 140 T C -0.015 174.689 174.700 0.006 0.000 0.989 140 T CA 0.081 62.158 62.100 -0.039 0.000 1.159 140 T CB -0.271 68.477 68.868 -0.200 0.000 0.928 140 T HN 0.406 nan 8.240 nan 0.000 0.538 141 C N 7.594 126.953 119.300 0.098 0.000 2.362 141 C HA 0.382 4.842 4.460 0.000 0.000 0.309 141 C C -2.316 172.795 174.990 0.200 0.000 1.110 141 C CA -1.812 57.327 59.018 0.203 0.000 1.485 141 C CB 0.071 28.055 27.740 0.407 0.000 1.949 141 C HN 0.631 nan 8.230 nan 0.000 0.419 142 P HA 0.305 nan 4.420 nan 0.000 0.276 142 P C -0.647 176.723 177.300 0.116 0.000 1.243 142 P CA 0.160 63.358 63.100 0.162 0.000 0.768 142 P CB 0.760 32.519 31.700 0.098 0.000 0.856 143 V N 4.780 124.739 119.914 0.075 0.000 2.531 143 V HA 0.272 4.392 4.120 0.000 0.000 0.301 143 V C 0.069 176.061 176.094 -0.170 0.000 1.034 143 V CA -0.605 61.624 62.300 -0.118 0.000 0.865 143 V CB 1.702 33.587 31.823 0.104 0.000 0.995 143 V HN 0.454 nan 8.190 nan 0.000 0.424 144 Q N 4.159 123.772 119.800 -0.313 0.000 2.230 144 Q HA 0.700 5.040 4.340 0.000 0.000 0.248 144 Q C -1.198 174.662 176.000 -0.234 0.000 0.915 144 Q CA -0.520 55.123 55.803 -0.265 0.000 0.900 144 Q CB 2.153 30.781 28.738 -0.184 0.000 1.229 144 Q HN 0.578 nan 8.270 nan 0.000 0.439 145 L N 1.848 122.920 121.223 -0.253 0.000 2.325 145 L HA 0.503 4.843 4.340 0.000 0.000 0.281 145 L C -1.226 175.512 176.870 -0.219 0.000 1.004 145 L CA -0.643 54.153 54.840 -0.073 0.000 0.823 145 L CB 0.806 42.983 42.059 0.197 0.000 1.236 145 L HN 0.540 nan 8.230 nan 0.000 0.415 146 W N 3.590 124.839 121.300 -0.086 0.000 2.632 146 W HA 0.680 5.340 4.660 0.000 0.000 0.328 146 W C -0.523 176.004 176.519 0.014 0.000 1.044 146 W CA -0.736 56.587 57.345 -0.036 0.000 1.225 146 W CB 2.132 31.537 29.460 -0.092 0.000 1.396 146 W HN 0.199 nan 8.180 nan 0.000 0.499 147 V N -0.653 119.432 119.914 0.285 0.000 2.925 147 V HA 0.471 4.591 4.120 0.000 0.000 0.311 147 V C -0.014 176.202 176.094 0.203 0.000 1.104 147 V CA -0.836 61.602 62.300 0.230 0.000 0.954 147 V CB 2.344 34.269 31.823 0.169 0.000 1.022 147 V HN 0.568 nan 8.190 nan 0.000 0.427 148 D N 1.977 122.475 120.400 0.164 0.000 2.194 148 D HA 0.052 4.692 4.640 0.000 0.000 0.204 148 D C 0.983 177.356 176.300 0.123 0.000 0.964 148 D CA 1.826 55.900 54.000 0.123 0.000 0.846 148 D CB 0.418 41.264 40.800 0.077 0.000 0.962 148 D HN 0.890 nan 8.370 nan 0.000 0.490 149 S N -0.959 114.836 115.700 0.158 0.000 2.541 149 S HA 0.408 4.878 4.470 0.000 0.000 0.280 149 S C -0.401 174.318 174.600 0.198 0.000 1.112 149 S CA -0.889 57.414 58.200 0.171 0.000 0.925 149 S CB 2.097 65.395 63.200 0.163 0.000 1.067 149 S HN -0.164 nan 8.310 nan 0.000 0.479 150 T N 4.618 119.246 114.554 0.125 0.000 2.817 150 T HA 0.334 4.684 4.350 0.000 0.000 0.295 150 T C -2.251 172.385 174.700 -0.106 0.000 0.958 150 T CA -0.208 61.917 62.100 0.042 0.000 1.157 150 T CB -0.187 68.727 68.868 0.077 0.000 0.898 150 T HN 0.486 nan 8.240 nan 0.000 0.536 151 P HA 0.281 nan 4.420 nan 0.000 0.272 151 P C -2.446 174.622 177.300 -0.386 0.000 1.240 151 P CA -1.479 61.058 63.100 -0.938 0.000 0.791 151 P CB -0.332 30.667 31.700 -1.168 0.000 0.978 152 P HA 0.211 nan 4.420 nan 0.000 0.272 152 P C -2.389 174.868 177.300 -0.071 0.000 1.223 152 P CA -1.020 62.014 63.100 -0.110 0.000 0.784 152 P CB -0.906 30.755 31.700 -0.065 0.000 0.923 153 P HA 0.142 nan 4.420 nan 0.000 0.268 153 P C 0.880 178.170 177.300 -0.018 0.000 1.204 153 P CA 1.043 64.140 63.100 -0.005 0.000 0.768 153 P CB 0.231 31.927 31.700 -0.006 0.000 0.842 154 G N 1.245 110.038 108.800 -0.012 0.000 2.238 154 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 154 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 154 G C 0.375 175.256 174.900 -0.032 0.000 0.996 154 G CA -0.159 44.928 45.100 -0.022 0.000 0.632 154 G HN 0.586 nan 8.290 nan 0.000 0.503 155 T N 2.696 117.221 114.554 -0.048 0.000 2.940 155 T HA 0.520 4.870 4.350 0.000 0.000 0.309 155 T C 0.657 175.340 174.700 -0.029 0.000 1.056 155 T CA 0.352 62.394 62.100 -0.095 0.000 1.137 155 T CB 0.845 69.571 68.868 -0.236 0.000 0.976 155 T HN 0.461 nan 8.240 nan 0.000 0.547 156 R N 0.929 121.395 120.500 -0.057 0.000 2.912 156 R HA 0.739 5.079 4.340 0.000 0.000 0.262 156 R C -1.431 174.845 176.300 -0.041 0.000 1.057 156 R CA -0.962 55.124 56.100 -0.024 0.000 0.981 156 R CB 1.883 32.163 30.300 -0.032 0.000 1.201 156 R HN 0.341 nan 8.270 nan 0.000 0.484 157 V N 1.661 121.576 119.914 0.001 0.000 2.443 157 V HA 0.434 4.554 4.120 0.000 0.000 0.293 157 V C -0.308 175.818 176.094 0.053 0.000 1.021 157 V CA -0.801 61.515 62.300 0.026 0.000 0.848 157 V CB 1.615 33.505 31.823 0.112 0.000 0.998 157 V HN 0.608 nan 8.190 nan 0.000 0.424 158 R N 3.183 123.708 120.500 0.042 0.000 2.589 158 R HA 0.861 5.201 4.340 0.000 0.000 0.293 158 R C -0.609 175.731 176.300 0.066 0.000 0.963 158 R CA -0.374 55.752 56.100 0.043 0.000 0.905 158 R CB 1.890 32.193 30.300 0.005 0.000 1.144 158 R HN 0.819 nan 8.270 nan 0.000 0.459 159 A N 4.943 127.787 122.820 0.040 0.000 2.331 159 A HA 0.620 4.940 4.320 0.000 0.000 0.320 159 A C -1.012 176.528 177.584 -0.073 0.000 1.138 159 A CA -0.755 51.249 52.037 -0.055 0.000 0.790 159 A CB 1.430 20.287 19.000 -0.238 0.000 1.206 159 A HN 0.805 nan 8.150 nan 0.000 0.470 160 M N 2.461 122.004 119.600 -0.095 0.000 2.433 160 M HA 0.689 5.169 4.480 0.000 0.000 0.290 160 M C -1.136 175.086 176.300 -0.130 0.000 1.173 160 M CA -0.494 54.751 55.300 -0.091 0.000 0.905 160 M CB 2.066 34.629 32.600 -0.061 0.000 1.692 160 M HN 0.922 nan 8.290 nan 0.000 0.462 161 A N 4.728 127.464 122.820 -0.140 0.000 2.324 161 A HA 0.898 5.218 4.320 0.000 0.000 0.330 161 A C -0.972 176.484 177.584 -0.214 0.000 1.165 161 A CA -0.755 51.177 52.037 -0.176 0.000 0.813 161 A CB 0.741 19.647 19.000 -0.157 0.000 1.197 161 A HN 0.946 nan 8.150 nan 0.000 0.484 162 I N -2.008 118.426 120.570 -0.228 0.000 2.894 162 I HA 0.635 4.805 4.170 0.000 0.000 0.302 162 I C -1.449 174.525 176.117 -0.239 0.000 1.188 162 I CA -1.082 60.090 61.300 -0.213 0.000 1.014 162 I CB 1.590 39.538 38.000 -0.087 0.000 1.242 162 I HN 0.537 nan 8.210 nan 0.000 0.430 163 Y N 2.720 123.017 120.300 -0.005 0.000 2.411 163 Y HA 0.192 4.742 4.550 0.000 0.000 0.333 163 Y C 1.509 177.422 175.900 0.021 0.000 1.186 163 Y CA 0.014 58.123 58.100 0.015 0.000 1.381 163 Y CB 1.016 39.515 38.460 0.064 0.000 1.273 163 Y HN 0.659 nan 8.280 nan 0.000 0.546 164 K N 1.543 122.053 120.400 0.183 0.000 2.062 164 K HA -0.090 4.230 4.320 0.000 0.000 0.205 164 K C -0.134 176.531 176.600 0.108 0.000 1.051 164 K CA 0.836 57.183 56.287 0.101 0.000 0.941 164 K CB 0.116 32.655 32.500 0.065 0.000 0.719 164 K HN 0.738 nan 8.250 nan 0.000 0.440 165 Q N 0.835 120.726 119.800 0.153 0.000 2.332 165 Q HA -0.007 4.333 4.340 0.000 0.000 0.263 165 Q C 1.131 177.157 176.000 0.044 0.000 0.979 165 Q CA 0.019 55.877 55.803 0.092 0.000 0.885 165 Q CB 1.534 30.344 28.738 0.119 0.000 1.218 165 Q HN 0.335 nan 8.270 nan 0.000 0.405 166 S N 2.038 117.734 115.700 -0.006 0.000 2.387 166 S HA -0.282 4.188 4.470 0.000 0.000 0.230 166 S C 1.597 176.154 174.600 -0.072 0.000 1.035 166 S CA 1.622 59.808 58.200 -0.023 0.000 1.014 166 S CB -0.198 62.986 63.200 -0.028 0.000 0.836 166 S HN 0.795 nan 8.310 nan 0.000 0.466 167 Q N 0.514 120.201 119.800 -0.188 0.000 2.436 167 Q HA -0.102 4.238 4.340 0.000 0.000 0.209 167 Q C 0.948 176.737 176.000 -0.352 0.000 0.965 167 Q CA 1.286 56.907 55.803 -0.304 0.000 0.910 167 Q CB -0.570 27.902 28.738 -0.443 0.000 0.980 167 Q HN 0.777 nan 8.270 nan 0.000 0.491 168 H N 0.433 119.485 119.070 -0.029 0.000 2.885 168 H HA 0.207 4.763 4.556 0.000 0.000 0.260 168 H C 2.116 177.500 175.328 0.092 0.000 0.985 168 H CA 0.725 56.735 56.048 -0.063 0.000 1.210 168 H CB 0.119 29.730 29.762 -0.252 0.000 1.466 168 H HN 0.369 nan 8.280 nan 0.000 0.493 169 M N 0.717 120.435 119.600 0.197 0.000 2.260 169 M HA -0.111 4.369 4.480 0.000 0.000 0.261 169 M C 1.857 178.241 176.300 0.140 0.000 1.066 169 M CA 2.172 57.579 55.300 0.178 0.000 1.082 169 M CB -1.001 31.657 32.600 0.096 0.000 1.388 169 M HN 0.013 nan 8.290 nan 0.000 0.419 170 T N -2.117 112.503 114.554 0.110 0.000 3.113 170 T HA 0.083 4.433 4.350 0.000 0.000 0.256 170 T C 0.543 175.308 174.700 0.109 0.000 1.131 170 T CA 0.119 62.271 62.100 0.086 0.000 1.074 170 T CB -0.224 68.678 68.868 0.057 0.000 0.944 170 T HN 0.637 nan 8.240 nan 0.000 0.516 171 E N 1.585 121.887 120.200 0.170 0.000 2.229 171 E HA 0.367 4.717 4.350 0.000 0.000 0.283 171 E C -0.683 176.042 176.600 0.208 0.000 1.030 171 E CA -0.659 55.850 56.400 0.182 0.000 0.836 171 E CB 1.174 30.980 29.700 0.178 0.000 1.068 171 E HN 0.083 nan 8.360 nan 0.000 0.401 172 V N 4.887 124.856 119.914 0.091 0.000 2.540 172 V HA -0.050 4.070 4.120 0.000 0.000 0.297 172 V C 0.240 176.314 176.094 -0.034 0.000 1.024 172 V CA -0.077 62.208 62.300 -0.025 0.000 1.105 172 V CB 0.937 32.695 31.823 -0.107 0.000 0.938 172 V HN 0.477 nan 8.190 nan 0.000 0.482 173 V N 7.762 127.556 119.914 -0.200 0.000 2.470 173 V HA 0.417 4.537 4.120 0.000 0.000 0.276 173 V C 0.466 176.466 176.094 -0.158 0.000 1.040 173 V CA -0.041 62.088 62.300 -0.284 0.000 1.008 173 V CB 0.452 31.985 31.823 -0.483 0.000 0.990 173 V HN 1.079 nan 8.190 nan 0.000 0.477 174 R N 4.023 124.512 120.500 -0.019 0.000 2.781 174 R HA 0.684 5.024 4.340 0.000 0.000 0.269 174 R C -0.773 175.595 176.300 0.114 0.000 1.025 174 R CA -1.205 54.938 56.100 0.072 0.000 0.914 174 R CB 1.697 32.054 30.300 0.094 0.000 1.236 174 R HN 0.415 nan 8.270 nan 0.000 0.465 175 R N 0.346 120.932 120.500 0.143 0.000 2.641 175 R HA 0.189 4.529 4.340 0.000 0.000 0.269 175 R C 0.411 176.799 176.300 0.147 0.000 1.074 175 R CA -0.175 56.009 56.100 0.139 0.000 1.133 175 R CB 0.451 30.828 30.300 0.128 0.000 1.029 175 R HN 0.800 nan 8.270 nan 0.000 0.488 176 C N 1.266 120.674 119.300 0.179 0.000 2.705 176 C HA 0.184 4.644 4.460 0.000 0.000 0.365 176 C C -1.128 173.938 174.990 0.126 0.000 1.353 176 C CA -1.509 57.605 59.018 0.161 0.000 2.339 176 C CB 0.235 28.097 27.740 0.203 0.000 2.576 176 C HN 0.617 nan 8.230 nan 0.000 0.716 177 P HA -0.173 nan 4.420 nan 0.000 0.218 177 P C 1.493 178.839 177.300 0.078 0.000 1.146 177 P CA 1.886 65.031 63.100 0.076 0.000 0.813 177 P CB -0.410 31.329 31.700 0.065 0.000 0.778 178 H N -1.463 117.595 119.070 -0.020 0.000 2.329 178 H HA -0.037 4.519 4.556 0.000 0.000 0.306 178 H C 1.691 176.951 175.328 -0.113 0.000 1.062 178 H CA 1.279 57.267 56.048 -0.101 0.000 1.364 178 H CB -0.237 29.402 29.762 -0.205 0.000 1.409 178 H HN 0.185 nan 8.280 nan 0.000 0.519 179 H N 0.445 119.389 119.070 -0.210 0.000 2.423 179 H HA -0.094 4.462 4.556 0.000 0.000 0.297 179 H C 2.219 177.461 175.328 -0.144 0.000 1.075 179 H CA 1.386 57.281 56.048 -0.255 0.000 1.342 179 H CB 0.183 29.902 29.762 -0.072 0.000 1.395 179 H HN 0.670 nan 8.280 nan 0.000 0.530 180 E N 1.191 121.413 120.200 0.035 0.000 2.409 180 E HA -0.126 4.224 4.350 0.000 0.000 0.198 180 E C 1.278 177.867 176.600 -0.019 0.000 1.024 180 E CA 0.720 57.134 56.400 0.024 0.000 0.861 180 E CB 0.124 29.855 29.700 0.051 0.000 0.788 180 E HN 0.413 nan 8.360 nan 0.000 0.521 181 R N 0.333 120.798 120.500 -0.059 0.000 2.509 181 R HA 0.171 4.511 4.340 0.000 0.000 0.300 181 R C 1.154 177.402 176.300 -0.086 0.000 0.985 181 R CA 0.372 56.438 56.100 -0.057 0.000 1.092 181 R CB 0.498 30.780 30.300 -0.030 0.000 1.237 181 R HN 0.370 nan 8.270 nan 0.000 0.546 182 C N -0.871 118.349 119.300 -0.133 0.000 2.559 182 C HA 0.244 4.704 4.460 0.000 0.000 0.300 182 C C 1.099 176.061 174.990 -0.046 0.000 1.288 182 C CA -0.563 58.385 59.018 -0.115 0.000 1.699 182 C CB -0.875 26.751 27.740 -0.190 0.000 1.819 182 C HN 0.440 nan 8.230 nan 0.000 0.600 183 S N 2.457 118.132 115.700 -0.041 0.000 3.559 183 S HA -0.202 4.268 4.470 0.000 0.000 0.369 183 S C 0.222 174.805 174.600 -0.028 0.000 0.987 183 S CA 1.210 59.390 58.200 -0.032 0.000 1.187 183 S CB -1.661 61.526 63.200 -0.022 0.000 0.914 183 S HN 1.007 nan 8.310 nan 0.000 0.480 184 D N -0.281 120.100 120.400 -0.032 0.000 2.559 184 D HA 0.351 4.991 4.640 0.000 0.000 0.234 184 D C 0.374 176.645 176.300 -0.049 0.000 1.226 184 D CA 0.069 54.053 54.000 -0.028 0.000 0.830 184 D CB 0.263 41.057 40.800 -0.011 0.000 1.028 184 D HN 0.285 nan 8.370 nan 0.000 0.492 185 S N 0.535 116.195 115.700 -0.067 0.000 2.589 185 S HA 0.114 4.584 4.470 0.000 0.000 0.265 185 S C 0.679 175.229 174.600 -0.085 0.000 1.342 185 S CA -0.108 58.031 58.200 -0.102 0.000 1.005 185 S CB 0.696 63.823 63.200 -0.122 0.000 0.909 185 S HN 0.360 nan 8.310 nan 0.000 0.555 186 D N 0.336 120.674 120.400 -0.104 0.000 2.440 186 D HA 0.247 4.887 4.640 0.000 0.000 0.216 186 D C 1.138 177.396 176.300 -0.071 0.000 1.150 186 D CA 0.562 54.520 54.000 -0.069 0.000 0.832 186 D CB -0.352 40.417 40.800 -0.052 0.000 0.992 186 D HN 0.837 nan 8.370 nan 0.000 0.502 187 G N 0.205 108.949 108.800 -0.095 0.000 2.284 187 G HA2 -0.323 3.637 3.960 0.000 0.000 0.230 187 G HA3 -0.323 3.637 3.960 0.000 0.000 0.230 187 G C 0.713 175.551 174.900 -0.103 0.000 1.021 187 G CA 0.446 45.497 45.100 -0.082 0.000 0.619 187 G HN 0.322 nan 8.290 nan 0.000 0.510 188 L N 1.193 122.335 121.223 -0.134 0.000 2.347 188 L HA 0.733 5.073 4.340 0.000 0.000 0.196 188 L C 2.033 178.618 176.870 -0.474 0.000 1.072 188 L CA 1.466 56.221 54.840 -0.141 0.000 0.817 188 L CB -0.641 41.441 42.059 0.039 0.000 1.029 188 L HN 0.578 nan 8.230 nan 0.000 0.478 189 A N 0.895 123.249 122.820 -0.777 0.000 2.454 189 A HA 0.457 4.777 4.320 0.000 0.000 0.260 189 A C -2.260 174.877 177.584 -0.744 0.000 1.106 189 A CA -0.943 50.287 52.037 -1.346 0.000 0.780 189 A CB -0.645 17.752 19.000 -1.004 0.000 1.044 189 A HN -0.001 nan 8.150 nan 0.000 0.498 190 P HA 0.102 nan 4.420 nan 0.000 0.268 190 P C -1.758 175.354 177.300 -0.312 0.000 1.205 190 P CA -1.100 61.719 63.100 -0.469 0.000 0.771 190 P CB 0.405 31.774 31.700 -0.552 0.000 0.858 191 P HA -0.151 nan 4.420 nan 0.000 0.225 191 P C 0.743 178.032 177.300 -0.018 0.000 1.148 191 P CA 1.452 64.498 63.100 -0.091 0.000 0.779 191 P CB 0.215 31.875 31.700 -0.066 0.000 0.780 192 Q N -1.425 118.380 119.800 0.009 0.000 2.331 192 Q HA 0.002 4.342 4.340 0.000 0.000 0.203 192 Q C 0.900 177.006 176.000 0.176 0.000 0.944 192 Q CA 0.422 56.289 55.803 0.107 0.000 0.892 192 Q CB -0.580 28.241 28.738 0.139 0.000 0.983 192 Q HN 0.558 nan 8.270 nan 0.000 0.482 193 H N 0.364 119.366 119.070 -0.113 0.000 2.848 193 H HA -0.020 4.536 4.556 0.000 0.000 0.317 193 H C 0.796 176.150 175.328 0.043 0.000 1.046 193 H CA -0.525 55.517 56.048 -0.011 0.000 1.470 193 H CB 1.235 30.974 29.762 -0.039 0.000 1.483 193 H HN 0.117 nan 8.280 nan 0.000 0.548 194 L N 5.156 126.468 121.223 0.149 0.000 2.027 194 L HA 0.001 4.341 4.340 0.000 0.000 0.206 194 L C 0.567 177.443 176.870 0.009 0.000 1.074 194 L CA 1.642 56.524 54.840 0.071 0.000 0.745 194 L CB 0.102 42.192 42.059 0.052 0.000 0.898 194 L HN 0.489 nan 8.230 nan 0.000 0.433 195 I N 0.946 121.509 120.570 -0.011 0.000 2.342 195 I HA 0.269 4.439 4.170 0.000 0.000 0.291 195 I C -0.023 176.171 176.117 0.127 0.000 1.010 195 I CA -0.295 60.929 61.300 -0.128 0.000 1.308 195 I CB 0.836 38.683 38.000 -0.254 0.000 1.400 195 I HN 0.141 nan 8.210 nan 0.000 0.488 196 R N 4.371 124.941 120.500 0.116 0.000 2.803 196 R HA 0.721 5.061 4.340 0.000 0.000 0.276 196 R C -1.254 175.190 176.300 0.239 0.000 0.978 196 R CA -0.980 55.292 56.100 0.287 0.000 0.939 196 R CB 2.760 33.168 30.300 0.181 0.000 1.179 196 R HN 0.306 nan 8.270 nan 0.000 0.472 197 V N 1.540 121.578 119.914 0.206 0.000 2.427 197 V HA 0.192 4.312 4.120 0.000 0.000 0.286 197 V C 0.029 176.152 176.094 0.047 0.000 1.034 197 V CA -0.492 61.828 62.300 0.033 0.000 0.893 197 V CB 1.492 33.261 31.823 -0.089 0.000 0.982 197 V HN 0.689 nan 8.190 nan 0.000 0.452 198 E N 3.222 123.432 120.200 0.017 0.000 2.216 198 E HA 0.493 4.843 4.350 0.000 0.000 0.279 198 E C 0.803 177.411 176.600 0.013 0.000 0.997 198 E CA 0.282 56.709 56.400 0.044 0.000 0.817 198 E CB 1.252 31.002 29.700 0.084 0.000 1.096 198 E HN 1.015 nan 8.360 nan 0.000 0.393 199 G N 4.194 113.001 108.800 0.012 0.000 2.295 199 G HA2 -0.262 3.698 3.960 0.000 0.000 0.287 199 G HA3 -0.262 3.698 3.960 0.000 0.000 0.287 199 G C -0.314 174.554 174.900 -0.053 0.000 1.055 199 G CA 0.542 45.634 45.100 -0.014 0.000 0.922 199 G HN 0.513 nan 8.290 nan 0.000 0.503 200 N N -0.361 118.312 118.700 -0.045 0.000 2.594 200 N HA 0.250 4.990 4.740 0.000 0.000 0.280 200 N C 1.210 176.700 175.510 -0.034 0.000 1.156 200 N CA -0.692 52.320 53.050 -0.064 0.000 0.831 200 N CB 0.869 39.296 38.487 -0.101 0.000 1.379 200 N HN 0.049 nan 8.380 nan 0.000 0.536 201 L N 1.926 123.130 121.223 -0.031 0.000 2.549 201 L HA 0.045 4.385 4.340 0.000 0.000 0.229 201 L C 1.631 178.491 176.870 -0.016 0.000 1.158 201 L CA 0.753 55.584 54.840 -0.015 0.000 0.842 201 L CB 0.049 42.097 42.059 -0.018 0.000 0.952 201 L HN 0.289 nan 8.230 nan 0.000 0.452 202 R N 0.025 120.504 120.500 -0.035 0.000 2.359 202 R HA 0.250 4.590 4.340 0.000 0.000 0.231 202 R C 0.680 176.951 176.300 -0.049 0.000 0.913 202 R CA -0.181 55.896 56.100 -0.039 0.000 1.075 202 R CB 0.287 30.556 30.300 -0.052 0.000 1.087 202 R HN 0.125 nan 8.270 nan 0.000 0.515 203 A N 1.896 124.687 122.820 -0.048 0.000 2.477 203 A HA 0.098 4.418 4.320 0.000 0.000 0.246 203 A C -0.220 177.306 177.584 -0.096 0.000 1.078 203 A CA 0.230 52.204 52.037 -0.104 0.000 0.770 203 A CB 0.281 19.225 19.000 -0.092 0.000 1.011 203 A HN 0.216 nan 8.150 nan 0.000 0.494 204 E N 0.457 120.542 120.200 -0.192 0.000 2.222 204 E HA 0.462 4.812 4.350 0.000 0.000 0.267 204 E C -1.844 174.598 176.600 -0.264 0.000 0.884 204 E CA -0.329 56.006 56.400 -0.109 0.000 0.764 204 E CB 1.795 31.465 29.700 -0.050 0.000 1.169 204 E HN 0.643 nan 8.360 nan 0.000 0.413 205 Y N 1.650 121.938 120.300 -0.020 0.000 2.328 205 Y HA 0.354 4.904 4.550 0.000 0.000 0.337 205 Y C -0.411 175.517 175.900 0.046 0.000 0.966 205 Y CA -0.869 57.227 58.100 -0.008 0.000 1.136 205 Y CB 1.126 39.453 38.460 -0.221 0.000 1.170 205 Y HN 0.353 nan 8.280 nan 0.000 0.470 206 L N 3.524 124.900 121.223 0.254 0.000 2.317 206 L HA 0.567 4.907 4.340 0.000 0.000 0.281 206 L C -1.230 175.815 176.870 0.292 0.000 1.024 206 L CA -0.414 54.548 54.840 0.204 0.000 0.810 206 L CB 1.498 43.623 42.059 0.110 0.000 1.240 206 L HN 0.549 nan 8.230 nan 0.000 0.427 207 D N 3.285 123.823 120.400 0.231 0.000 2.461 207 D HA 0.184 4.824 4.640 0.000 0.000 0.240 207 D C -0.984 175.411 176.300 0.159 0.000 1.094 207 D CA -0.186 53.978 54.000 0.274 0.000 0.868 207 D CB 0.788 41.753 40.800 0.275 0.000 1.062 207 D HN 0.469 nan 8.370 nan 0.000 0.530 208 D N 2.050 122.514 120.400 0.107 0.000 2.451 208 D HA -0.066 4.574 4.640 0.000 0.000 0.254 208 D C 1.459 177.691 176.300 -0.112 0.000 1.204 208 D CA 0.082 54.076 54.000 -0.009 0.000 0.896 208 D CB 0.773 41.546 40.800 -0.046 0.000 1.136 208 D HN 0.515 nan 8.370 nan 0.000 0.499 209 R N 3.159 123.593 120.500 -0.109 0.000 2.241 209 R HA -0.134 4.206 4.340 0.000 0.000 0.224 209 R C 0.600 176.651 176.300 -0.415 0.000 1.101 209 R CA 1.105 57.106 56.100 -0.165 0.000 0.995 209 R CB -0.146 30.115 30.300 -0.066 0.000 0.870 209 R HN 0.419 nan 8.270 nan 0.000 0.463 210 N N 0.166 118.612 118.700 -0.424 0.000 2.511 210 N HA -0.064 4.676 4.740 0.000 0.000 0.190 210 N C 1.388 176.494 175.510 -0.672 0.000 1.037 210 N CA 1.078 53.844 53.050 -0.473 0.000 0.895 210 N CB 0.308 38.658 38.487 -0.228 0.000 1.149 210 N HN 0.305 nan 8.380 nan 0.000 0.437 211 T N -2.039 112.255 114.554 -0.433 0.000 3.067 211 T HA 0.077 4.427 4.350 0.000 0.000 0.257 211 T C 0.395 175.025 174.700 -0.117 0.000 1.105 211 T CA 0.224 62.182 62.100 -0.237 0.000 1.104 211 T CB -0.285 68.526 68.868 -0.095 0.000 0.925 211 T HN 0.228 nan 8.240 nan 0.000 0.498 212 F N 0.162 120.118 119.950 0.010 0.000 2.794 212 F HA -0.174 4.353 4.527 0.000 0.000 0.335 212 F C 0.678 176.452 175.800 -0.044 0.000 0.653 212 F CA -0.059 57.950 58.000 0.014 0.000 1.266 212 F CB -1.930 37.072 39.000 0.003 0.000 1.666 212 F HN 0.225 nan 8.300 nan 0.000 0.314 213 R N 0.764 121.291 120.500 0.045 0.000 2.641 213 R HA 0.366 4.706 4.340 0.000 0.000 0.269 213 R C 0.169 176.478 176.300 0.016 0.000 1.074 213 R CA -0.145 55.919 56.100 -0.061 0.000 1.133 213 R CB 0.284 30.556 30.300 -0.048 0.000 1.029 213 R HN 0.450 nan 8.270 nan 0.000 0.488 214 H N -0.483 118.505 119.070 -0.137 0.000 2.479 214 H HA 0.375 4.931 4.556 0.000 0.000 0.335 214 H C -0.007 175.212 175.328 -0.181 0.000 1.142 214 H CA -0.687 55.174 56.048 -0.311 0.000 1.234 214 H CB 1.783 31.040 29.762 -0.841 0.000 1.503 214 H HN 0.698 nan 8.280 nan 0.000 0.510 215 S N 1.243 116.997 115.700 0.091 0.000 2.565 215 S HA 0.452 4.922 4.470 0.000 0.000 0.269 215 S C -1.546 173.114 174.600 0.100 0.000 1.153 215 S CA -0.922 57.320 58.200 0.070 0.000 0.835 215 S CB 1.795 65.012 63.200 0.027 0.000 1.122 215 S HN 0.436 nan 8.310 nan 0.000 0.462 216 V N 1.256 121.160 119.914 -0.016 0.000 2.588 216 V HA 0.893 5.013 4.120 0.000 0.000 0.304 216 V C -1.057 174.958 176.094 -0.132 0.000 1.042 216 V CA -0.454 61.699 62.300 -0.245 0.000 0.877 216 V CB 1.433 33.008 31.823 -0.414 0.000 0.996 216 V HN 1.203 nan 8.190 nan 0.000 0.425 217 V N 7.396 127.205 119.914 -0.174 0.000 2.789 217 V HA 0.898 5.018 4.120 0.000 0.000 0.311 217 V C -0.818 175.215 176.094 -0.100 0.000 1.073 217 V CA 0.198 62.448 62.300 -0.082 0.000 0.921 217 V CB 2.280 34.070 31.823 -0.054 0.000 1.009 217 V HN 1.289 nan 8.190 nan 0.000 0.426 218 V N 3.444 123.322 119.914 -0.060 0.000 3.102 218 V HA 0.804 4.924 4.120 0.000 0.000 0.312 218 V C -2.953 173.114 176.094 -0.045 0.000 1.135 218 V CA -2.765 59.492 62.300 -0.072 0.000 1.022 218 V CB 1.866 33.630 31.823 -0.098 0.000 1.056 218 V HN 0.731 nan 8.190 nan 0.000 0.436 219 P HA 0.232 nan 4.420 nan 0.000 0.271 219 P C -1.352 175.930 177.300 -0.031 0.000 1.216 219 P CA 0.161 63.241 63.100 -0.035 0.000 0.776 219 P CB 0.083 31.750 31.700 -0.054 0.000 0.881 220 Y N 3.062 123.302 120.300 -0.100 0.000 2.377 220 Y HA 0.220 4.770 4.550 0.000 0.000 0.330 220 Y C 0.081 175.918 175.900 -0.105 0.000 1.108 220 Y CA 0.322 58.359 58.100 -0.106 0.000 1.308 220 Y CB 0.568 38.953 38.460 -0.126 0.000 1.216 220 Y HN 0.300 nan 8.280 nan 0.000 0.518 221 E N 7.971 127.607 120.200 -0.941 0.000 2.210 221 E HA 0.339 4.689 4.350 0.000 0.000 0.266 221 E C -2.625 173.389 176.600 -0.978 0.000 0.883 221 E CA -2.345 53.631 56.400 -0.706 0.000 0.761 221 E CB 1.695 31.154 29.700 -0.401 0.000 1.156 221 E HN 0.537 nan 8.360 nan 0.000 0.412 222 P HA 0.120 nan 4.420 nan 0.000 0.271 222 P C -2.449 174.691 177.300 -0.267 0.000 1.233 222 P CA -0.950 61.978 63.100 -0.287 0.000 0.789 222 P CB -0.213 31.441 31.700 -0.077 0.000 0.951 223 P HA 0.042 nan 4.420 nan 0.000 0.266 223 P C -0.372 176.842 177.300 -0.144 0.000 1.195 223 P CA 0.346 63.334 63.100 -0.187 0.000 0.768 223 P CB 0.289 31.891 31.700 -0.163 0.000 0.838 224 E N 0.556 120.669 120.200 -0.144 0.000 2.408 224 E HA 0.133 4.483 4.350 0.000 0.000 0.259 224 E C -0.242 176.311 176.600 -0.079 0.000 1.110 224 E CA -0.788 55.547 56.400 -0.109 0.000 0.929 224 E CB 0.336 29.972 29.700 -0.107 0.000 0.971 224 E HN 0.155 nan 8.360 nan 0.000 0.438 225 V N 1.885 121.763 119.914 -0.059 0.000 2.557 225 V HA 0.178 4.298 4.120 0.000 0.000 0.301 225 V C 1.349 177.421 176.094 -0.037 0.000 1.026 225 V CA 1.380 63.656 62.300 -0.041 0.000 1.137 225 V CB 0.012 31.815 31.823 -0.032 0.000 0.917 225 V HN 1.052 nan 8.190 nan 0.000 0.484 226 G N 3.130 111.914 108.800 -0.027 0.000 2.159 226 G HA2 -0.191 3.769 3.960 0.000 0.000 0.227 226 G HA3 -0.191 3.769 3.960 0.000 0.000 0.227 226 G C 0.121 175.007 174.900 -0.023 0.000 0.986 226 G CA 0.203 45.292 45.100 -0.019 0.000 0.651 226 G HN 1.166 nan 8.290 nan 0.000 0.523 227 S N -1.057 114.618 115.700 -0.042 0.000 2.569 227 S HA 0.643 5.114 4.470 0.000 0.000 0.280 227 S C -0.237 174.316 174.600 -0.078 0.000 1.111 227 S CA -0.039 58.123 58.200 -0.064 0.000 0.887 227 S CB 1.636 64.772 63.200 -0.106 0.000 1.095 227 S HN 0.038 nan 8.310 nan 0.000 0.476 228 D N 0.982 121.321 120.400 -0.103 0.000 2.398 228 D HA 0.231 4.871 4.640 0.000 0.000 0.210 228 D C 0.465 176.499 176.300 -0.444 0.000 1.094 228 D CA 0.382 54.318 54.000 -0.106 0.000 0.839 228 D CB 0.302 41.193 40.800 0.152 0.000 0.963 228 D HN 0.624 nan 8.370 nan 0.000 0.506 229 C N -1.477 117.439 119.300 -0.641 0.000 3.323 229 C HA 0.761 5.221 4.460 0.000 0.000 0.324 229 C C -0.162 174.515 174.990 -0.522 0.000 1.428 229 C CA -0.668 57.807 59.018 -0.905 0.000 1.368 229 C CB 1.492 28.082 27.740 -1.916 0.000 1.731 229 C HN -0.049 nan 8.230 nan 0.000 0.455 230 T N 1.787 116.074 114.554 -0.446 0.000 2.824 230 T HA 0.671 5.021 4.350 0.000 0.000 0.280 230 T C -0.242 174.281 174.700 -0.296 0.000 0.995 230 T CA 0.046 61.948 62.100 -0.331 0.000 1.009 230 T CB 1.424 70.098 68.868 -0.324 0.000 0.955 230 T HN 0.875 nan 8.240 nan 0.000 0.452 231 T N 3.411 117.806 114.554 -0.266 0.000 2.807 231 T HA 0.615 4.965 4.350 0.000 0.000 0.279 231 T C -0.232 174.309 174.700 -0.265 0.000 0.993 231 T CA -0.497 61.470 62.100 -0.222 0.000 0.970 231 T CB 0.675 69.442 68.868 -0.169 0.000 0.950 231 T HN 0.403 nan 8.240 nan 0.000 0.441 232 I N 2.307 122.745 120.570 -0.219 0.000 2.530 232 I HA 0.351 4.521 4.170 0.000 0.000 0.297 232 I C -0.073 175.894 176.117 -0.249 0.000 1.011 232 I CA -0.890 60.205 61.300 -0.342 0.000 1.107 232 I CB 1.685 39.423 38.000 -0.437 0.000 1.285 232 I HN 0.612 nan 8.210 nan 0.000 0.436 233 H N 5.332 124.196 119.070 -0.344 0.000 2.556 233 H HA 0.377 4.933 4.556 0.000 0.000 0.310 233 H C -1.314 173.858 175.328 -0.260 0.000 1.057 233 H CA -0.611 55.316 56.048 -0.201 0.000 1.264 233 H CB 1.097 30.798 29.762 -0.103 0.000 1.404 233 H HN 0.376 nan 8.280 nan 0.000 0.462 234 Y N 1.664 122.062 120.300 0.163 0.000 2.457 234 Y HA 0.261 4.811 4.550 0.000 0.000 0.333 234 Y C 0.276 176.210 175.900 0.057 0.000 1.119 234 Y CA -0.935 57.207 58.100 0.071 0.000 1.143 234 Y CB 1.303 39.802 38.460 0.066 0.000 1.230 234 Y HN 0.622 nan 8.280 nan 0.000 0.469 235 N N 1.111 119.895 118.700 0.140 0.000 2.249 235 N HA 0.244 4.984 4.740 0.000 0.000 0.296 235 N C -1.924 173.546 175.510 -0.067 0.000 1.051 235 N CA -0.772 52.334 53.050 0.094 0.000 0.815 235 N CB 1.685 40.210 38.487 0.064 0.000 1.487 235 N HN 0.487 nan 8.380 nan 0.000 0.475 236 Y N 1.333 121.666 120.300 0.055 0.000 2.331 236 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 236 Y C 1.285 177.140 175.900 -0.076 0.000 0.976 236 Y CA -0.665 57.439 58.100 0.006 0.000 1.137 236 Y CB 1.268 39.727 38.460 -0.001 0.000 1.172 236 Y HN 0.366 nan 8.280 nan 0.000 0.478 237 M N 1.922 121.520 119.600 -0.003 0.000 2.505 237 M HA 0.182 4.662 4.480 0.000 0.000 0.230 237 M C -0.558 175.573 176.300 -0.282 0.000 1.153 237 M CA 0.258 55.482 55.300 -0.127 0.000 0.997 237 M CB -0.855 31.692 32.600 -0.087 0.000 1.606 237 M HN 0.506 nan 8.290 nan 0.000 0.481 238 C N -0.725 118.456 119.300 -0.199 0.000 3.086 238 C HA 0.548 5.008 4.460 0.000 0.000 0.311 238 C C -0.381 174.544 174.990 -0.109 0.000 1.260 238 C CA -1.052 57.848 59.018 -0.197 0.000 1.426 238 C CB 1.643 29.403 27.740 0.034 0.000 1.826 238 C HN 0.382 nan 8.230 nan 0.000 0.474 239 Y N 1.001 121.333 120.300 0.054 0.000 2.314 239 Y HA 0.146 4.697 4.550 0.000 0.000 0.334 239 Y C 1.779 177.721 175.900 0.070 0.000 1.266 239 Y CA 0.508 58.649 58.100 0.069 0.000 1.391 239 Y CB 0.792 39.308 38.460 0.094 0.000 1.306 239 Y HN 0.739 nan 8.280 nan 0.000 0.558 240 S N 0.095 115.932 115.700 0.228 0.000 2.419 240 S HA -0.163 4.307 4.470 0.000 0.000 0.233 240 S C 1.793 176.474 174.600 0.136 0.000 1.016 240 S CA 1.448 59.730 58.200 0.136 0.000 0.974 240 S CB -0.358 62.890 63.200 0.079 0.000 0.786 240 S HN 0.758 nan 8.310 nan 0.000 0.492 241 S N -0.433 115.361 115.700 0.157 0.000 2.593 241 S HA 0.124 4.594 4.470 0.000 0.000 0.217 241 S C 0.613 175.286 174.600 0.120 0.000 0.966 241 S CA -0.411 57.849 58.200 0.101 0.000 0.914 241 S CB -0.763 62.464 63.200 0.044 0.000 0.776 241 S HN 0.369 nan 8.310 nan 0.000 0.523 242 C N 4.629 124.047 119.300 0.197 0.000 2.517 242 C HA 0.203 4.663 4.460 0.000 0.000 0.403 242 C C 0.899 175.968 174.990 0.131 0.000 1.467 242 C CA -0.323 58.820 59.018 0.209 0.000 1.542 242 C CB -1.352 26.570 27.740 0.303 0.000 2.482 242 C HN 0.546 nan 8.230 nan 0.000 0.610 243 M N 3.374 123.031 119.600 0.094 0.000 2.239 243 M HA 0.231 4.711 4.480 0.000 0.000 0.348 243 M C 1.430 177.768 176.300 0.064 0.000 1.239 243 M CA 1.002 56.336 55.300 0.056 0.000 1.114 243 M CB -0.437 32.181 32.600 0.031 0.000 1.641 243 M HN 1.079 nan 8.290 nan 0.000 0.453 244 G N 2.329 111.155 108.800 0.042 0.000 2.234 244 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 244 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 244 G C 0.500 175.438 174.900 0.064 0.000 0.987 244 G CA 0.458 45.584 45.100 0.044 0.000 0.625 244 G HN 1.013 nan 8.290 nan 0.000 0.532 245 G N -0.850 108.004 108.800 0.090 0.000 3.434 245 G HA2 0.538 4.498 3.960 0.000 0.000 0.197 245 G HA3 0.538 4.498 3.960 0.000 0.000 0.197 245 G C 1.372 176.355 174.900 0.138 0.000 1.559 245 G CA 0.420 45.596 45.100 0.126 0.000 0.852 245 G HN 0.241 nan 8.290 nan 0.000 0.682 246 M N -0.176 119.534 119.600 0.184 0.000 2.267 246 M HA -0.031 4.449 4.480 0.000 0.000 0.263 246 M C 0.995 177.338 176.300 0.071 0.000 1.063 246 M CA 1.184 56.627 55.300 0.238 0.000 1.090 246 M CB -0.445 32.288 32.600 0.221 0.000 1.392 246 M HN 0.514 nan 8.290 nan 0.000 0.422 247 N N 1.162 119.892 118.700 0.051 0.000 2.725 247 N HA -0.215 4.525 4.740 0.000 0.000 0.251 247 N C -0.553 174.943 175.510 -0.023 0.000 1.031 247 N CA 0.837 53.884 53.050 -0.005 0.000 0.720 247 N CB -0.510 37.934 38.487 -0.071 0.000 0.930 247 N HN 0.461 nan 8.380 nan 0.000 0.543 248 R N -3.449 117.064 120.500 0.021 0.000 3.989 248 R HA -0.260 4.080 4.340 0.000 0.000 0.377 248 R C -0.545 175.758 176.300 0.005 0.000 1.158 248 R CA 1.402 57.513 56.100 0.018 0.000 1.035 248 R CB -1.601 28.704 30.300 0.007 0.000 1.557 248 R HN 0.452 nan 8.270 nan 0.000 0.551 249 R N 2.036 122.528 120.500 -0.013 0.000 2.297 249 R HA 0.281 4.621 4.340 0.000 0.000 0.308 249 R C -2.003 174.369 176.300 0.120 0.000 1.029 249 R CA -1.745 54.343 56.100 -0.019 0.000 0.929 249 R CB 0.742 30.858 30.300 -0.306 0.000 1.046 249 R HN -0.049 nan 8.270 nan 0.000 0.461 250 P HA 0.101 nan 4.420 nan 0.000 0.271 250 P C -0.511 176.857 177.300 0.114 0.000 1.218 250 P CA -0.004 63.138 63.100 0.070 0.000 0.780 250 P CB 0.770 32.488 31.700 0.031 0.000 0.901 251 I N -0.918 119.649 120.570 -0.005 0.000 3.002 251 I HA 0.631 4.801 4.170 0.000 0.000 0.310 251 I C -1.010 175.027 176.117 -0.132 0.000 1.087 251 I CA -1.650 59.597 61.300 -0.089 0.000 1.017 251 I CB 2.018 39.902 38.000 -0.192 0.000 1.226 251 I HN 0.100 nan 8.210 nan 0.000 0.443 252 L N 1.619 122.744 121.223 -0.163 0.000 2.354 252 L HA 0.593 4.933 4.340 0.000 0.000 0.269 252 L C -0.457 176.235 176.870 -0.297 0.000 1.005 252 L CA -0.600 54.114 54.840 -0.212 0.000 0.819 252 L CB 2.303 44.284 42.059 -0.130 0.000 1.311 252 L HN 0.643 nan 8.230 nan 0.000 0.423 253 T N 2.865 117.098 114.554 -0.534 0.000 2.794 253 T HA 0.615 4.965 4.350 0.000 0.000 0.280 253 T C -0.256 174.186 174.700 -0.430 0.000 0.987 253 T CA -0.240 61.538 62.100 -0.537 0.000 0.993 253 T CB 1.070 69.438 68.868 -0.834 0.000 0.939 253 T HN 0.249 nan 8.240 nan 0.000 0.449 254 I N 4.273 124.722 120.570 -0.202 0.000 2.378 254 I HA 0.407 4.577 4.170 0.000 0.000 0.291 254 I C -0.516 175.609 176.117 0.013 0.000 0.992 254 I CA -0.880 60.386 61.300 -0.058 0.000 1.154 254 I CB 1.300 39.285 38.000 -0.026 0.000 1.315 254 I HN 0.324 nan 8.210 nan 0.000 0.448 255 I N 5.553 126.208 120.570 0.142 0.000 2.378 255 I HA 0.337 4.507 4.170 0.000 0.000 0.291 255 I C 0.249 176.518 176.117 0.254 0.000 0.992 255 I CA -0.344 61.091 61.300 0.226 0.000 1.154 255 I CB 1.547 39.780 38.000 0.389 0.000 1.315 255 I HN 0.548 nan 8.210 nan 0.000 0.448 256 T N 4.158 118.786 114.554 0.124 0.000 2.841 256 T HA 0.645 4.995 4.350 0.000 0.000 0.283 256 T C -0.632 173.963 174.700 -0.176 0.000 1.000 256 T CA -0.769 61.340 62.100 0.016 0.000 0.977 256 T CB 2.240 71.117 68.868 0.015 0.000 0.979 256 T HN 0.283 nan 8.240 nan 0.000 0.446 257 L N 3.006 123.952 121.223 -0.461 0.000 2.275 257 L HA 0.604 4.944 4.340 0.000 0.000 0.288 257 L C -0.064 176.636 176.870 -0.284 0.000 1.046 257 L CA -0.080 54.402 54.840 -0.597 0.000 0.805 257 L CB 0.567 41.941 42.059 -1.141 0.000 1.193 257 L HN 0.946 nan 8.230 nan 0.000 0.426 258 E N 1.890 121.972 120.200 -0.197 0.000 2.393 258 E HA 0.494 4.844 4.350 0.000 0.000 0.273 258 E C -1.470 175.070 176.600 -0.101 0.000 0.918 258 E CA -1.015 55.321 56.400 -0.108 0.000 0.773 258 E CB 1.464 31.125 29.700 -0.065 0.000 1.275 258 E HN 0.569 nan 8.360 nan 0.000 0.451 259 D N 0.641 121.004 120.400 -0.061 0.000 2.414 259 D HA -0.004 4.636 4.640 0.000 0.000 0.259 259 D C 1.097 177.371 176.300 -0.043 0.000 1.269 259 D CA -0.023 53.944 54.000 -0.055 0.000 1.028 259 D CB 0.451 41.238 40.800 -0.022 0.000 1.093 259 D HN 0.439 nan 8.370 nan 0.000 0.545 260 S N -1.308 114.371 115.700 -0.035 0.000 2.469 260 S HA -0.141 4.329 4.470 0.000 0.000 0.238 260 S C 1.582 176.170 174.600 -0.020 0.000 0.998 260 S CA 0.833 59.017 58.200 -0.027 0.000 0.957 260 S CB -0.569 62.618 63.200 -0.022 0.000 0.764 260 S HN 0.375 nan 8.310 nan 0.000 0.514 261 S N 0.288 115.978 115.700 -0.017 0.000 2.524 261 S HA 0.460 4.930 4.470 0.000 0.000 0.216 261 S C 1.461 176.052 174.600 -0.015 0.000 0.987 261 S CA 0.376 58.568 58.200 -0.014 0.000 0.909 261 S CB 0.190 63.385 63.200 -0.009 0.000 0.781 261 S HN 1.032 nan 8.310 nan 0.000 0.521 262 G N 1.988 110.776 108.800 -0.020 0.000 2.176 262 G HA2 -0.197 3.763 3.960 0.000 0.000 0.232 262 G HA3 -0.197 3.763 3.960 0.000 0.000 0.232 262 G C -0.236 174.653 174.900 -0.017 0.000 0.986 262 G CA -0.556 44.532 45.100 -0.020 0.000 0.643 262 G HN 0.414 nan 8.290 nan 0.000 0.522 263 N N 0.249 118.942 118.700 -0.012 0.000 2.508 263 N HA 0.362 5.102 4.740 0.000 0.000 0.264 263 N C 0.310 175.823 175.510 0.004 0.000 1.216 263 N CA -0.304 52.745 53.050 -0.003 0.000 0.943 263 N CB 1.431 39.921 38.487 0.005 0.000 1.113 263 N HN 0.343 nan 8.380 nan 0.000 0.447 264 L N 2.150 123.384 121.223 0.017 0.000 2.462 264 L HA 0.075 4.415 4.340 0.000 0.000 0.272 264 L C 0.712 177.653 176.870 0.119 0.000 1.166 264 L CA 0.523 55.393 54.840 0.050 0.000 0.880 264 L CB 0.143 42.229 42.059 0.044 0.000 1.142 264 L HN 0.552 nan 8.230 nan 0.000 0.473 265 L N 4.423 125.704 121.223 0.096 0.000 2.685 265 L HA 0.520 4.860 4.340 0.000 0.000 0.235 265 L C 0.799 177.726 176.870 0.095 0.000 1.070 265 L CA 0.277 55.191 54.840 0.124 0.000 0.888 265 L CB 0.296 42.372 42.059 0.029 0.000 1.203 265 L HN 0.793 nan 8.230 nan 0.000 0.499 266 G N 0.128 108.962 108.800 0.056 0.000 2.579 266 G HA2 0.545 4.505 3.960 0.000 0.000 0.292 266 G HA3 0.545 4.505 3.960 0.000 0.000 0.292 266 G C -1.946 173.076 174.900 0.203 0.000 1.484 266 G CA -0.518 44.635 45.100 0.088 0.000 0.813 266 G HN -0.088 nan 8.290 nan 0.000 0.515 267 R N 0.307 121.069 120.500 0.437 0.000 2.643 267 R HA 0.620 4.960 4.340 0.000 0.000 0.269 267 R C -2.242 174.305 176.300 0.412 0.000 1.037 267 R CA -0.638 55.708 56.100 0.409 0.000 0.894 267 R CB 2.511 32.981 30.300 0.284 0.000 1.238 267 R HN 0.596 nan 8.270 nan 0.000 0.459 268 D N 0.268 120.891 120.400 0.371 0.000 2.643 268 D HA 0.547 5.187 4.640 0.000 0.000 0.283 268 D C -1.728 174.725 176.300 0.255 0.000 1.242 268 D CA 0.014 54.168 54.000 0.257 0.000 0.863 268 D CB 2.433 43.323 40.800 0.150 0.000 1.382 268 D HN 0.603 nan 8.370 nan 0.000 0.444 269 S N -0.436 115.425 115.700 0.269 0.000 2.587 269 S HA 0.833 5.303 4.470 0.000 0.000 0.269 269 S C -1.408 173.409 174.600 0.362 0.000 1.154 269 S CA -0.946 57.383 58.200 0.215 0.000 0.824 269 S CB 1.404 64.651 63.200 0.079 0.000 1.118 269 S HN 0.590 nan 8.310 nan 0.000 0.462 270 F N -1.383 118.641 119.950 0.123 0.000 2.678 270 F HA 0.770 5.297 4.527 0.000 0.000 0.308 270 F C -0.743 175.070 175.800 0.021 0.000 1.118 270 F CA -0.982 57.080 58.000 0.104 0.000 0.959 270 F CB 0.961 40.057 39.000 0.160 0.000 1.305 270 F HN 0.838 nan 8.300 nan 0.000 0.443 271 E N 1.261 121.514 120.200 0.088 0.000 2.373 271 E HA 0.658 5.008 4.350 0.000 0.000 0.263 271 E C -1.529 175.017 176.600 -0.090 0.000 1.073 271 E CA -0.676 55.681 56.400 -0.071 0.000 0.894 271 E CB 1.560 31.210 29.700 -0.083 0.000 1.008 271 E HN 0.613 nan 8.360 nan 0.000 0.420 272 V N 3.665 123.448 119.914 -0.218 0.000 2.760 272 V HA 0.443 4.563 4.120 0.000 0.000 0.309 272 V C -0.628 175.262 176.094 -0.341 0.000 1.077 272 V CA -0.804 61.312 62.300 -0.308 0.000 0.910 272 V CB 1.902 33.455 31.823 -0.450 0.000 1.008 272 V HN 0.676 nan 8.190 nan 0.000 0.424 273 R N 2.976 123.226 120.500 -0.417 0.000 2.483 273 R HA 0.723 5.063 4.340 0.000 0.000 0.303 273 R C -1.918 174.290 176.300 -0.154 0.000 0.987 273 R CA -0.392 55.542 56.100 -0.278 0.000 0.881 273 R CB 1.998 32.085 30.300 -0.354 0.000 1.177 273 R HN 0.545 nan 8.270 nan 0.000 0.451 274 V N 5.408 125.291 119.914 -0.053 0.000 2.364 274 V HA 0.394 4.514 4.120 0.000 0.000 0.272 274 V C 0.230 176.462 176.094 0.230 0.000 1.036 274 V CA -0.447 61.874 62.300 0.036 0.000 0.880 274 V CB 0.503 32.328 31.823 0.002 0.000 0.991 274 V HN 0.970 nan 8.190 nan 0.000 0.460 275 C N 2.549 122.016 119.300 0.279 0.000 3.323 275 C HA 0.888 5.348 4.460 0.000 0.000 0.324 275 C C 1.466 176.654 174.990 0.330 0.000 1.428 275 C CA -0.185 59.025 59.018 0.320 0.000 1.368 275 C CB 1.339 29.200 27.740 0.202 0.000 1.731 275 C HN 0.841 nan 8.230 nan 0.000 0.455 276 A N -0.602 122.331 122.820 0.190 0.000 1.930 276 A HA 0.117 4.437 4.320 0.000 0.000 0.217 276 A C 1.154 178.810 177.584 0.120 0.000 1.175 276 A CA 1.829 53.959 52.037 0.155 0.000 0.627 276 A CB -0.550 18.460 19.000 0.017 0.000 0.815 276 A HN 1.375 nan 8.150 nan 0.000 0.443 277 C N 0.095 119.450 119.300 0.091 0.000 2.816 277 C HA 0.559 5.019 4.460 0.000 0.000 0.255 277 C C -1.725 173.301 174.990 0.060 0.000 1.141 277 C CA -1.702 57.354 59.018 0.063 0.000 1.554 277 C CB 0.071 27.828 27.740 0.029 0.000 1.778 277 C HN 0.319 nan 8.230 nan 0.000 0.429 278 P HA -0.092 nan 4.420 nan 0.000 0.215 278 P C 1.653 178.910 177.300 -0.072 0.000 1.157 278 P CA 2.177 65.339 63.100 0.102 0.000 0.874 278 P CB 0.132 31.919 31.700 0.145 0.000 0.790 279 G N -0.209 108.560 108.800 -0.052 0.000 2.446 279 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 279 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 279 G C 1.758 176.572 174.900 -0.143 0.000 1.168 279 G CA 0.842 45.882 45.100 -0.099 0.000 0.771 279 G HN 0.225 nan 8.290 nan 0.000 0.551 280 R N 0.247 120.691 120.500 -0.094 0.000 2.075 280 R HA -0.072 4.268 4.340 0.000 0.000 0.232 280 R C 1.983 178.202 176.300 -0.134 0.000 1.126 280 R CA 1.667 57.713 56.100 -0.090 0.000 0.963 280 R CB -0.282 29.992 30.300 -0.043 0.000 0.858 280 R HN 0.190 nan 8.270 nan 0.000 0.435 281 D N -0.042 120.274 120.400 -0.140 0.000 2.178 281 D HA -0.155 4.485 4.640 0.000 0.000 0.202 281 D C 1.889 177.905 176.300 -0.473 0.000 0.974 281 D CA 0.903 54.816 54.000 -0.145 0.000 0.841 281 D CB -0.182 40.664 40.800 0.076 0.000 0.953 281 D HN 0.274 nan 8.370 nan 0.000 0.478 282 R N 0.859 120.820 120.500 -0.900 0.000 2.066 282 R HA -0.045 4.295 4.340 0.000 0.000 0.232 282 R C 2.185 178.190 176.300 -0.492 0.000 1.131 282 R CA 0.937 56.312 56.100 -1.208 0.000 0.955 282 R CB 0.103 29.776 30.300 -1.044 0.000 0.851 282 R HN 0.055 nan 8.270 nan 0.000 0.432 283 R N -0.305 120.006 120.500 -0.314 0.000 2.096 283 R HA -0.127 4.213 4.340 0.000 0.000 0.240 283 R C 2.319 178.540 176.300 -0.133 0.000 1.139 283 R CA 2.191 58.186 56.100 -0.176 0.000 0.952 283 R CB -0.703 29.523 30.300 -0.123 0.000 0.854 283 R HN 0.323 nan 8.270 nan 0.000 0.436 284 T N 1.027 115.507 114.554 -0.124 0.000 2.622 284 T HA -0.170 4.180 4.350 0.000 0.000 0.266 284 T C 1.671 176.343 174.700 -0.047 0.000 1.047 284 T CA 1.535 63.594 62.100 -0.068 0.000 1.159 284 T CB -0.196 68.645 68.868 -0.045 0.000 0.863 284 T HN 0.395 nan 8.240 nan 0.000 0.422 285 E N 0.631 120.805 120.200 -0.043 0.000 2.110 285 E HA -0.143 4.207 4.350 0.000 0.000 0.193 285 E C 2.399 178.997 176.600 -0.002 0.000 0.988 285 E CA 0.958 57.370 56.400 0.019 0.000 0.804 285 E CB -0.069 29.713 29.700 0.137 0.000 0.745 285 E HN 0.595 nan 8.360 nan 0.000 0.458 286 E N 0.493 120.663 120.200 -0.050 0.000 2.072 286 E HA -0.191 4.159 4.350 0.000 0.000 0.190 286 E C 2.009 178.590 176.600 -0.033 0.000 0.982 286 E CA 0.724 57.098 56.400 -0.044 0.000 0.803 286 E CB 0.028 29.683 29.700 -0.075 0.000 0.755 286 E HN 0.061 nan 8.360 nan 0.000 0.453 287 E N 1.543 121.719 120.200 -0.040 0.000 2.160 287 E HA -0.180 4.170 4.350 0.000 0.000 0.195 287 E C 1.411 178.001 176.600 -0.016 0.000 0.991 287 E CA 1.339 57.722 56.400 -0.028 0.000 0.810 287 E CB -0.236 29.445 29.700 -0.031 0.000 0.742 287 E HN 0.254 nan 8.360 nan 0.000 0.466 288 N N -0.533 118.160 118.700 -0.011 0.000 2.120 288 N HA -0.129 4.611 4.740 0.000 0.000 0.188 288 N C 1.837 177.347 175.510 -0.000 0.000 1.024 288 N CA 0.979 54.028 53.050 -0.002 0.000 0.852 288 N CB -0.141 38.350 38.487 0.007 0.000 1.003 288 N HN 0.156 nan 8.380 nan 0.000 0.424 289 L N 1.354 122.577 121.223 -0.001 0.000 2.021 289 L HA -0.211 4.129 4.340 0.000 0.000 0.215 289 L C 1.716 178.585 176.870 -0.002 0.000 1.074 289 L CA 1.049 55.889 54.840 0.000 0.000 0.760 289 L CB -0.399 41.659 42.059 -0.002 0.000 0.889 289 L HN 0.292 nan 8.230 nan 0.000 0.433 290 R N 0.000 120.497 120.500 -0.006 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 290 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535