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 1lya_1_D DATA FIRST_RESID 106 DATA SEQUENCE GGVKVERQVF GEATKQPGIT FIAAKFDGIL GMAYPRISVN NVLPVFDNLM DATA SEQUENCE QQKLVDQNIF SFYLSRDPDA QPGGELMLGG TDSKYYKGSL SYLNVTRKAY DATA SEQUENCE WQVHLDQVEV ASGLTLcKEG cEAIVDTGTS LMVGPVDEVR ELQKAIGAVP DATA SEQUENCE LIQGEYMIPc EKVSTLPAIT LKLGGKGYKL SPEDYTLKVS QAGKTLcLSG DATA SEQUENCE FMGMDIPPPS GPLWILGDVF IGRYYTVFDR DNNRVGFAEA A 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 106 G C 0.000 174.909 174.900 0.015 0.000 0.946 106 G CA 0.000 45.112 45.100 0.021 0.000 0.502 107 G N -1.942 106.866 108.800 0.012 0.000 2.219 107 G HA2 -0.062 nan 3.960 nan 0.000 0.304 107 G HA3 -0.062 nan 3.960 nan 0.000 0.304 107 G C -2.031 172.871 174.900 0.003 0.000 1.712 107 G CA 0.452 45.555 45.100 0.005 0.000 0.905 107 G HN -0.248 8.050 8.290 0.015 0.000 0.706 108 V N -0.540 119.373 119.914 -0.002 0.000 2.841 108 V HA 0.442 nan 4.120 nan 0.000 0.310 108 V C -1.241 174.844 176.094 -0.015 0.000 1.090 108 V CA -1.278 61.018 62.300 -0.007 0.000 0.930 108 V CB 3.077 34.897 31.823 -0.005 0.000 1.014 108 V HN -0.009 8.179 8.190 -0.005 0.000 0.425 109 K N 3.307 123.697 120.400 -0.017 0.000 2.507 109 K HA 0.309 nan 4.320 nan 0.000 0.253 109 K C -1.587 174.999 176.600 -0.023 0.000 0.969 109 K CA -0.646 55.629 56.287 -0.021 0.000 0.908 109 K CB 1.038 33.528 32.500 -0.016 0.000 1.127 109 K HN 0.174 8.415 8.250 -0.015 0.000 0.437 110 V N 4.990 124.887 119.914 -0.029 0.000 2.488 110 V HA 0.010 nan 4.120 nan 0.000 0.277 110 V C -0.423 175.660 176.094 -0.019 0.000 1.046 110 V CA -0.358 61.924 62.300 -0.029 0.000 0.986 110 V CB 0.277 32.080 31.823 -0.034 0.000 0.989 110 V HN 0.396 8.567 8.190 -0.032 0.000 0.475 111 E N 7.181 127.374 120.200 -0.012 0.000 2.232 111 E HA 0.291 nan 4.350 nan 0.000 0.265 111 E C -0.782 175.825 176.600 0.012 0.000 1.001 111 E CA -1.018 55.382 56.400 0.001 0.000 0.870 111 E CB 2.199 31.899 29.700 -0.001 0.000 1.175 111 E HN 0.079 8.770 8.360 -0.016 -0.341 0.407 112 R N -2.629 117.886 120.500 0.026 0.000 3.416 112 R HA -0.293 nan 4.340 nan 0.000 0.263 112 R C -1.017 175.314 176.300 0.052 0.000 1.053 112 R CA 0.410 56.531 56.100 0.036 0.000 0.705 112 R CB -1.543 28.768 30.300 0.019 0.000 1.124 112 R HN 0.258 8.545 8.270 0.027 0.000 0.444 113 Q N -1.296 118.552 119.800 0.079 0.000 2.294 113 Q HA 0.069 nan 4.340 nan 0.000 0.257 113 Q C -0.629 175.499 176.000 0.214 0.000 0.955 113 Q CA -0.410 55.460 55.803 0.112 0.000 0.936 113 Q CB 0.738 29.527 28.738 0.085 0.000 1.188 113 Q HN -0.342 7.972 8.270 0.078 0.003 0.420 114 V N 6.527 126.528 119.914 0.145 0.000 2.546 114 V HA 0.277 nan 4.120 nan 0.000 0.284 114 V C -1.474 174.717 176.094 0.163 0.000 1.050 114 V CA -0.402 61.951 62.300 0.090 0.000 0.981 114 V CB 0.672 32.494 31.823 -0.002 0.000 0.990 114 V HN 0.422 8.668 8.190 0.094 0.000 0.474 115 F N 4.097 124.041 119.950 -0.009 0.000 2.662 115 F HA 0.373 nan 4.527 nan 0.000 0.312 115 F C -0.970 174.823 175.800 -0.013 0.000 1.113 115 F CA -1.694 56.299 58.000 -0.011 0.000 0.951 115 F CB 1.345 40.338 39.000 -0.011 0.000 1.344 115 F HN -0.249 7.737 8.300 -0.523 0.000 0.462 116 G N -0.411 108.416 108.800 0.046 0.000 2.372 116 G HA2 0.040 nan 3.960 nan 0.000 0.283 116 G HA3 0.040 nan 3.960 nan 0.000 0.283 116 G C -0.422 174.492 174.900 0.023 0.000 1.177 116 G CA -0.469 44.603 45.100 -0.046 0.000 0.842 116 G HN 0.186 8.589 8.290 0.189 0.000 0.503 117 E N 3.134 123.289 120.200 -0.075 0.000 2.014 117 E HA -0.004 nan 4.350 nan 0.000 0.275 117 E C -0.856 175.735 176.600 -0.015 0.000 0.997 117 E CA -0.869 55.529 56.400 -0.004 0.000 0.804 117 E CB 0.781 30.447 29.700 -0.056 0.000 1.090 117 E HN 0.281 8.553 8.360 -0.146 0.000 0.401 118 A N 3.939 126.754 122.820 -0.007 0.000 2.409 118 A HA 0.175 nan 4.320 nan 0.000 0.267 118 A C 0.322 177.889 177.584 -0.029 0.000 1.127 118 A CA 0.411 52.426 52.037 -0.037 0.000 0.795 118 A CB 0.518 19.470 19.000 -0.080 0.000 1.061 118 A HN 0.397 8.557 8.150 0.016 0.000 0.502 119 T N -2.555 111.983 114.554 -0.026 0.000 2.955 119 T HA 0.063 nan 4.350 nan 0.000 0.251 119 T C 0.137 174.829 174.700 -0.014 0.000 1.002 119 T CA 0.239 62.328 62.100 -0.017 0.000 0.970 119 T CB 0.329 69.188 68.868 -0.014 0.000 1.091 119 T HN 0.439 8.663 8.240 -0.028 0.000 0.495 120 K N 1.375 121.767 120.400 -0.014 0.000 2.443 120 K HA 0.273 nan 4.320 nan 0.000 0.252 120 K C -1.574 175.027 176.600 0.002 0.000 0.933 120 K CA -0.040 56.247 56.287 -0.000 0.000 0.792 120 K CB 1.430 33.935 32.500 0.008 0.000 1.185 120 K HN -0.098 8.140 8.250 -0.020 0.000 0.425 121 Q N 2.299 122.114 119.800 0.025 0.000 2.589 121 Q HA 0.286 nan 4.340 nan 0.000 0.245 121 Q C -2.433 173.644 176.000 0.128 0.000 0.931 121 Q CA -1.763 54.081 55.803 0.069 0.000 0.730 121 Q CB 1.086 29.829 28.738 0.009 0.000 1.315 121 Q HN 0.178 8.466 8.270 0.031 0.000 0.469 122 P HA 0.099 nan 4.420 nan 0.000 0.277 122 P C -0.365 176.993 177.300 0.097 0.000 1.240 122 P CA -0.565 62.590 63.100 0.093 0.000 0.798 122 P CB 0.470 32.209 31.700 0.066 0.000 0.979 123 G N 0.223 109.055 108.800 0.053 0.000 2.781 123 G HA2 -0.277 nan 3.960 nan 0.000 0.683 123 G HA3 -0.277 nan 3.960 nan 0.000 0.683 123 G C 0.571 175.479 174.900 0.012 0.000 1.390 123 G CA -0.757 44.356 45.100 0.022 0.000 0.850 123 G HN -0.294 8.024 8.290 0.046 0.000 0.557 124 I N -0.448 120.111 120.570 -0.018 0.000 2.916 124 I HA -0.139 nan 4.170 nan 0.000 0.267 124 I C 0.756 176.829 176.117 -0.074 0.000 1.263 124 I CA 1.163 62.444 61.300 -0.032 0.000 1.471 124 I CB 0.153 38.134 38.000 -0.032 0.000 1.089 124 I HN 0.143 8.341 8.210 -0.020 0.000 0.468 125 T N 2.597 117.072 114.554 -0.133 0.000 2.684 125 T HA -0.287 nan 4.350 nan 0.000 0.267 125 T C 1.800 176.271 174.700 -0.381 0.000 1.036 125 T CA 3.628 65.552 62.100 -0.293 0.000 1.148 125 T CB -0.424 68.202 68.868 -0.403 0.000 0.863 125 T HN 0.203 8.303 8.240 -0.103 0.079 0.436 126 F N -1.867 118.054 119.950 -0.047 0.000 2.732 126 F HA 0.132 nan 4.527 nan 0.000 0.303 126 F C 0.864 176.588 175.800 -0.127 0.000 1.110 126 F CA 0.395 58.333 58.000 -0.103 0.000 1.355 126 F CB -0.204 38.761 39.000 -0.058 0.000 1.081 126 F HN -0.327 7.975 8.300 0.004 0.000 0.565 127 I N -0.016 120.566 120.570 0.019 0.000 2.333 127 I HA -0.387 nan 4.170 nan 0.000 0.246 127 I C 0.881 176.964 176.117 -0.057 0.000 1.106 127 I CA 2.689 63.982 61.300 -0.011 0.000 1.411 127 I CB -0.195 37.800 38.000 -0.008 0.000 1.082 127 I HN -0.550 7.485 8.210 -0.004 0.173 0.420 128 A N -1.595 121.177 122.820 -0.080 0.000 1.972 128 A HA -0.205 nan 4.320 nan 0.000 0.219 128 A C -0.286 177.216 177.584 -0.138 0.000 1.169 128 A CA 1.663 53.644 52.037 -0.093 0.000 0.635 128 A CB -0.130 18.815 19.000 -0.091 0.000 0.810 128 A HN -0.578 7.525 8.150 -0.079 0.000 0.446 129 A N -2.933 119.744 122.820 -0.239 0.000 2.488 129 A HA -0.090 nan 4.320 nan 0.000 0.249 129 A C 0.441 177.777 177.584 -0.415 0.000 1.083 129 A CA 0.539 52.287 52.037 -0.483 0.000 0.768 129 A CB 0.072 18.456 19.000 -1.027 0.000 1.017 129 A HN -0.505 7.492 8.150 -0.214 0.025 0.496 130 K N 2.373 122.614 120.400 -0.265 0.000 2.366 130 K HA -0.092 nan 4.320 nan 0.000 0.198 130 K C -0.617 175.944 176.600 -0.065 0.000 1.044 130 K CA 0.635 56.862 56.287 -0.100 0.000 0.973 130 K CB 0.245 32.758 32.500 0.022 0.000 0.767 130 K HN 0.571 8.718 8.250 -0.171 0.000 0.475 131 F N -4.812 115.171 119.950 0.056 0.000 2.377 131 F HA 0.231 nan 4.527 nan 0.000 0.328 131 F C 0.624 176.457 175.800 0.055 0.000 1.094 131 F CA -1.099 56.932 58.000 0.051 0.000 1.093 131 F CB 0.761 39.794 39.000 0.054 0.000 1.214 131 F HN -0.685 7.010 8.300 -0.928 0.047 0.518 132 D N 0.352 120.891 120.400 0.232 0.000 2.234 132 D HA -0.025 nan 4.640 nan 0.000 0.205 132 D C 0.416 176.826 176.300 0.183 0.000 0.962 132 D CA 0.801 54.879 54.000 0.130 0.000 0.855 132 D CB 0.313 41.158 40.800 0.076 0.000 0.951 132 D HN 0.371 8.888 8.370 0.244 0.000 0.500 133 G N -1.354 107.634 108.800 0.314 0.000 2.664 133 G HA2 0.041 nan 3.960 nan 0.000 0.303 133 G HA3 0.041 nan 3.960 nan 0.000 0.303 133 G C -2.054 172.948 174.900 0.170 0.000 1.243 133 G CA -0.216 45.007 45.100 0.204 0.000 0.826 133 G HN -0.542 7.981 8.290 0.389 0.000 0.498 134 I N 0.380 120.989 120.570 0.066 0.000 2.686 134 I HA 0.186 nan 4.170 nan 0.000 0.295 134 I C -0.901 175.213 176.117 -0.004 0.000 1.114 134 I CA -0.114 61.187 61.300 0.002 0.000 1.038 134 I CB 2.373 40.404 38.000 0.051 0.000 1.238 134 I HN 0.110 8.353 8.210 0.054 0.000 0.420 135 L N 7.870 129.072 121.223 -0.035 0.000 2.353 135 L HA 0.272 nan 4.340 nan 0.000 0.270 135 L C -0.416 176.432 176.870 -0.036 0.000 1.003 135 L CA -0.329 54.492 54.840 -0.032 0.000 0.862 135 L CB 0.786 42.813 42.059 -0.054 0.000 1.221 135 L HN 0.182 8.373 8.230 -0.065 0.000 0.430 136 G N 2.713 111.508 108.800 -0.009 0.000 2.432 136 G HA2 0.157 nan 3.960 nan 0.000 0.257 136 G HA3 0.157 nan 3.960 nan 0.000 0.257 136 G C -0.921 173.967 174.900 -0.020 0.000 1.238 136 G CA -0.487 44.612 45.100 -0.000 0.000 0.838 136 G HN 0.019 8.313 8.290 0.007 0.000 0.547 137 M N 1.683 121.271 119.600 -0.020 0.000 2.603 137 M HA 0.194 nan 4.480 nan 0.000 0.380 137 M C -0.833 175.582 176.300 0.191 0.000 1.158 137 M CA -0.884 54.382 55.300 -0.057 0.000 0.921 137 M CB 0.845 33.257 32.600 -0.313 0.000 1.417 137 M HN 0.149 8.446 8.290 0.012 0.000 0.523 138 A N -0.398 122.529 122.820 0.178 0.000 2.450 138 A HA 0.509 nan 4.320 nan 0.000 0.281 138 A C -1.142 176.417 177.584 -0.041 0.000 1.372 138 A CA -0.756 51.391 52.037 0.184 0.000 0.886 138 A CB 1.016 20.102 19.000 0.144 0.000 1.462 138 A HN -0.532 7.678 8.150 0.100 0.000 0.514 139 Y N -2.389 117.824 120.300 -0.145 0.000 2.336 139 Y HA -0.020 nan 4.550 nan 0.000 0.331 139 Y C 0.111 175.964 175.900 -0.078 0.000 1.211 139 Y CA -1.097 56.920 58.100 -0.139 0.000 1.346 139 Y CB -0.420 37.896 38.460 -0.240 0.000 1.271 139 Y HN -0.408 7.916 8.280 0.074 0.000 0.538 140 P HA -0.283 nan 4.420 nan 0.000 0.222 140 P C 1.288 178.603 177.300 0.025 0.000 1.142 140 P CA 2.264 65.393 63.100 0.049 0.000 0.788 140 P CB -0.061 31.670 31.700 0.052 0.000 0.767 141 R N -1.203 119.310 120.500 0.023 0.000 2.096 141 R HA -0.185 nan 4.340 nan 0.000 0.235 141 R C 0.990 177.257 176.300 -0.055 0.000 1.127 141 R CA 2.613 58.697 56.100 -0.028 0.000 0.968 141 R CB -0.198 30.062 30.300 -0.067 0.000 0.861 141 R HN 0.159 8.400 8.270 0.071 0.071 0.440 142 I N -7.103 113.420 120.570 -0.078 0.000 3.858 142 I HA 0.172 nan 4.170 nan 0.000 0.325 142 I C -0.741 175.349 176.117 -0.045 0.000 1.403 142 I CA -1.230 60.008 61.300 -0.102 0.000 1.169 142 I CB -0.720 37.139 38.000 -0.236 0.000 1.077 142 I HN -0.704 7.455 8.210 -0.061 0.014 0.403 143 S N 1.960 117.648 115.700 -0.019 0.000 2.523 143 S HA 0.016 nan 4.470 nan 0.000 0.275 143 S C 0.160 174.760 174.600 0.000 0.000 1.281 143 S CA -0.448 57.752 58.200 -0.000 0.000 1.050 143 S CB 1.152 64.358 63.200 0.009 0.000 0.937 143 S HN -0.740 7.392 8.310 -0.018 0.167 0.492 144 V N 5.788 125.707 119.914 0.008 0.000 2.572 144 V HA -0.079 nan 4.120 nan 0.000 0.291 144 V C 0.245 176.340 176.094 0.003 0.000 1.039 144 V CA 1.308 63.613 62.300 0.007 0.000 1.055 144 V CB 0.048 31.880 31.823 0.015 0.000 0.969 144 V HN 0.536 8.735 8.190 0.014 0.000 0.482 145 N N 0.775 119.474 118.700 -0.002 0.000 2.753 145 N HA -0.374 nan 4.740 nan 0.000 0.251 145 N C -0.959 174.548 175.510 -0.005 0.000 1.097 145 N CA 0.998 54.044 53.050 -0.006 0.000 0.786 145 N CB -1.480 37.000 38.487 -0.011 0.000 1.137 145 N HN 0.474 8.854 8.380 -0.001 0.000 0.566 146 N N -4.891 113.808 118.700 -0.002 0.000 2.699 146 N HA -0.483 nan 4.740 nan 0.000 0.256 146 N C -1.100 174.411 175.510 0.003 0.000 0.993 146 N CA 0.929 53.979 53.050 -0.000 0.000 0.759 146 N CB -0.940 37.545 38.487 -0.002 0.000 0.906 146 N HN -0.377 7.945 8.380 -0.002 0.057 0.541 147 V N -0.953 118.965 119.914 0.006 0.000 2.498 147 V HA -0.014 nan 4.120 nan 0.000 0.279 147 V C 0.089 176.194 176.094 0.018 0.000 1.048 147 V CA -0.498 61.809 62.300 0.011 0.000 0.967 147 V CB 1.096 32.927 31.823 0.013 0.000 0.988 147 V HN -0.457 7.737 8.190 0.007 0.000 0.473 148 L N 9.966 131.200 121.223 0.018 0.000 2.562 148 L HA 0.092 nan 4.340 nan 0.000 0.271 148 L C -2.166 174.721 176.870 0.029 0.000 1.167 148 L CA -1.941 52.911 54.840 0.021 0.000 0.917 148 L CB -0.087 41.981 42.059 0.015 0.000 1.187 148 L HN 0.264 8.503 8.230 0.014 0.000 0.482 149 P HA -0.029 nan 4.420 nan 0.000 0.269 149 P C 0.023 177.346 177.300 0.039 0.000 1.217 149 P CA -0.473 62.651 63.100 0.040 0.000 0.783 149 P CB 0.548 32.276 31.700 0.047 0.000 0.898 150 V N 0.613 120.548 119.914 0.036 0.000 2.332 150 V HA -0.409 nan 4.120 nan 0.000 0.248 150 V C 1.881 177.992 176.094 0.028 0.000 1.055 150 V CA 4.572 66.885 62.300 0.021 0.000 1.038 150 V CB -0.486 31.339 31.823 0.004 0.000 0.651 150 V HN 0.638 8.847 8.190 0.031 0.000 0.450 151 F N -0.407 119.488 119.950 -0.092 0.000 2.146 151 F HA -0.498 nan 4.527 nan 0.000 0.298 151 F C 1.162 176.952 175.800 -0.017 0.000 1.096 151 F CA 4.473 62.424 58.000 -0.081 0.000 1.275 151 F CB -0.025 38.891 39.000 -0.139 0.000 1.008 151 F HN -0.016 8.374 8.300 0.150 0.000 0.480 152 D N -0.727 119.694 120.400 0.037 0.000 2.123 152 D HA -0.465 nan 4.640 nan 0.000 0.196 152 D C 1.963 178.211 176.300 -0.087 0.000 0.992 152 D CA 4.747 58.734 54.000 -0.021 0.000 0.833 152 D CB -0.325 40.495 40.800 0.033 0.000 0.954 152 D HN -0.048 8.397 8.370 0.126 0.000 0.455 153 N N -0.450 118.211 118.700 -0.066 0.000 2.188 153 N HA -0.168 nan 4.740 nan 0.000 0.184 153 N C 2.081 177.524 175.510 -0.112 0.000 1.018 153 N CA 2.632 55.643 53.050 -0.064 0.000 0.858 153 N CB 0.276 38.745 38.487 -0.029 0.000 0.989 153 N HN -0.306 8.049 8.380 -0.034 0.005 0.426 154 L N 0.144 121.260 121.223 -0.178 0.000 2.131 154 L HA -0.359 nan 4.340 nan 0.000 0.210 154 L C 1.404 178.111 176.870 -0.271 0.000 1.092 154 L CA 3.324 58.031 54.840 -0.222 0.000 0.759 154 L CB -0.095 41.798 42.059 -0.276 0.000 0.903 154 L HN 0.073 8.127 8.230 -0.173 0.071 0.435 155 M N -1.946 117.436 119.600 -0.364 0.000 2.099 155 M HA -0.473 nan 4.480 nan 0.000 0.262 155 M C 2.915 179.134 176.300 -0.134 0.000 1.067 155 M CA 3.964 59.098 55.300 -0.277 0.000 1.124 155 M CB -0.168 32.281 32.600 -0.252 0.000 1.353 155 M HN 0.043 7.976 8.290 -0.434 0.096 0.410 156 Q N -0.786 118.953 119.800 -0.102 0.000 2.124 156 Q HA -0.313 nan 4.340 nan 0.000 0.202 156 Q C 2.139 178.109 176.000 -0.051 0.000 0.977 156 Q CA 2.627 58.396 55.803 -0.057 0.000 0.850 156 Q CB -0.205 28.508 28.738 -0.040 0.000 0.901 156 Q HN -0.229 7.971 8.270 -0.116 0.000 0.429 157 Q N -3.128 116.634 119.800 -0.064 0.000 2.482 157 Q HA -0.049 nan 4.340 nan 0.000 0.209 157 Q C -1.113 174.858 176.000 -0.048 0.000 0.961 157 Q CA 0.020 55.793 55.803 -0.049 0.000 0.945 157 Q CB 0.441 29.149 28.738 -0.050 0.000 1.012 157 Q HN -0.622 7.590 8.270 -0.083 0.008 0.515 158 K N -2.203 118.160 120.400 -0.063 0.000 3.689 158 K HA -0.343 nan 4.320 nan 0.000 0.276 158 K C -0.180 176.396 176.600 -0.040 0.000 0.932 158 K CA 0.995 57.251 56.287 -0.051 0.000 0.758 158 K CB -2.013 30.470 32.500 -0.029 0.000 1.500 158 K HN -0.305 7.678 8.250 -0.080 0.220 0.448 159 L N -3.497 117.694 121.223 -0.054 0.000 2.585 159 L HA 0.015 nan 4.340 nan 0.000 0.226 159 L C -0.672 176.194 176.870 -0.008 0.000 1.113 159 L CA 0.682 55.504 54.840 -0.031 0.000 0.876 159 L CB 0.718 42.753 42.059 -0.040 0.000 1.072 159 L HN -0.536 7.642 8.230 -0.087 0.000 0.468 160 V N -8.836 111.075 119.914 -0.004 0.000 3.001 160 V HA 0.257 nan 4.120 nan 0.000 0.314 160 V C -1.102 175.017 176.094 0.042 0.000 1.099 160 V CA -2.435 59.888 62.300 0.039 0.000 0.989 160 V CB 2.078 33.954 31.823 0.088 0.000 1.040 160 V HN -0.883 7.239 8.190 -0.027 0.052 0.434 161 D N 0.510 120.945 120.400 0.058 0.000 2.149 161 D HA 0.012 nan 4.640 nan 0.000 0.206 161 D C -0.205 176.136 176.300 0.068 0.000 0.967 161 D CA 2.646 56.677 54.000 0.052 0.000 0.848 161 D CB 0.741 41.570 40.800 0.049 0.000 0.998 161 D HN 0.424 8.835 8.370 0.068 0.000 0.474 162 Q N -0.817 119.041 119.800 0.097 0.000 2.290 162 Q HA 0.156 nan 4.340 nan 0.000 0.259 162 Q C -0.495 175.616 176.000 0.186 0.000 0.941 162 Q CA -0.675 55.199 55.803 0.117 0.000 0.912 162 Q CB 1.467 30.271 28.738 0.110 0.000 1.244 162 Q HN -0.234 8.099 8.270 0.105 0.000 0.441 163 N N 6.471 125.299 118.700 0.213 0.000 3.245 163 N HA 0.159 nan 4.740 nan 0.000 0.296 163 N C -1.783 174.015 175.510 0.480 0.000 1.254 163 N CA 0.155 53.436 53.050 0.386 0.000 1.190 163 N CB -1.136 37.521 38.487 0.283 0.000 1.460 163 N HN 0.119 8.870 8.380 0.161 -0.274 0.538 164 I N -5.235 115.574 120.570 0.399 0.000 3.042 164 I HA 1.011 nan 4.170 nan 0.000 0.310 164 I C -2.660 173.552 176.117 0.158 0.000 1.117 164 I CA -1.861 59.525 61.300 0.142 0.000 1.003 164 I CB 4.149 42.184 38.000 0.059 0.000 1.228 164 I HN -0.317 8.097 8.210 0.422 0.050 0.443 165 F N -3.987 115.899 119.950 -0.107 0.000 2.641 165 F HA 0.802 nan 4.527 nan 0.000 0.308 165 F C -2.538 173.206 175.800 -0.093 0.000 1.105 165 F CA -1.902 56.004 58.000 -0.156 0.000 0.964 165 F CB 2.772 41.548 39.000 -0.372 0.000 1.294 165 F HN 0.302 8.192 8.300 -0.683 0.000 0.442 166 S N -2.358 113.318 115.700 -0.040 0.000 2.588 166 S HA 0.766 nan 4.470 nan 0.000 0.275 166 S C -1.900 172.541 174.600 -0.265 0.000 1.130 166 S CA -0.967 57.149 58.200 -0.140 0.000 0.855 166 S CB 3.147 66.237 63.200 -0.184 0.000 1.116 166 S HN 0.581 8.879 8.310 -0.019 0.000 0.472 167 F N -0.271 119.490 119.950 -0.315 0.000 2.507 167 F HA 0.583 nan 4.527 nan 0.000 0.325 167 F C -1.897 173.758 175.800 -0.242 0.000 1.116 167 F CA -1.035 56.863 58.000 -0.170 0.000 0.930 167 F CB 3.712 42.685 39.000 -0.045 0.000 1.146 167 F HN 0.478 8.649 8.300 -0.215 0.000 0.447 168 Y N 3.704 124.020 120.300 0.026 0.000 2.335 168 Y HA 0.515 nan 4.550 nan 0.000 0.338 168 Y C -2.593 173.308 175.900 0.002 0.000 0.977 168 Y CA -2.531 55.592 58.100 0.038 0.000 1.114 168 Y CB 2.564 40.910 38.460 -0.191 0.000 1.182 168 Y HN 0.783 9.062 8.280 0.170 0.103 0.463 169 L N 7.477 128.319 121.223 -0.634 0.000 2.356 169 L HA 0.430 nan 4.340 nan 0.000 0.277 169 L C -1.323 175.072 176.870 -0.791 0.000 0.996 169 L CA -1.691 52.801 54.840 -0.580 0.000 0.822 169 L CB 2.690 44.611 42.059 -0.230 0.000 1.256 169 L HN 0.371 8.341 8.230 -0.433 0.000 0.413 170 S N 2.870 118.165 115.700 -0.675 0.000 2.537 170 S HA 0.168 nan 4.470 nan 0.000 0.275 170 S C -0.001 174.492 174.600 -0.178 0.000 1.272 170 S CA -0.431 57.551 58.200 -0.362 0.000 1.050 170 S CB 0.993 64.106 63.200 -0.145 0.000 0.961 170 S HN 0.709 8.613 8.310 -0.510 0.101 0.496 171 R N 3.272 123.710 120.500 -0.103 0.000 2.449 171 R HA 0.222 nan 4.340 nan 0.000 0.262 171 R C -1.166 175.114 176.300 -0.034 0.000 1.006 171 R CA -0.363 55.698 56.100 -0.065 0.000 1.104 171 R CB -0.142 30.125 30.300 -0.055 0.000 1.206 171 R HN 0.403 8.623 8.270 -0.083 0.000 0.538 172 D N 0.820 121.207 120.400 -0.022 0.000 2.461 172 D HA 0.325 nan 4.640 nan 0.000 0.240 172 D C -1.553 174.746 176.300 -0.002 0.000 1.094 172 D CA -2.864 51.134 54.000 -0.003 0.000 0.868 172 D CB 1.739 42.547 40.800 0.014 0.000 1.062 172 D HN -0.719 7.554 8.370 -0.031 0.078 0.530 173 P HA 0.107 nan 4.420 nan 0.000 0.232 173 P C -1.623 175.682 177.300 0.010 0.000 1.738 173 P CA 0.414 63.515 63.100 0.002 0.000 0.948 173 P CB -0.695 31.006 31.700 0.002 0.000 1.943 174 D N -1.569 118.840 120.400 0.015 0.000 1.689 174 D HA -0.009 nan 4.640 nan 0.000 0.643 174 D C -1.053 175.264 176.300 0.028 0.000 0.804 174 D CA 1.040 55.051 54.000 0.019 0.000 1.125 174 D CB 1.596 42.406 40.800 0.017 0.000 1.506 174 D HN 0.316 8.654 8.370 0.015 0.041 0.499 175 A N 2.526 125.366 122.820 0.033 0.000 2.444 175 A HA -0.010 nan 4.320 nan 0.000 0.273 175 A C -0.534 177.087 177.584 0.061 0.000 1.136 175 A CA 0.727 52.795 52.037 0.051 0.000 0.799 175 A CB 0.002 19.042 19.000 0.066 0.000 1.081 175 A HN -0.285 7.971 8.150 0.027 -0.090 0.509 176 Q N 2.555 122.393 119.800 0.063 0.000 2.235 176 Q HA 0.286 nan 4.340 nan 0.000 0.250 176 Q C -1.622 174.439 176.000 0.102 0.000 0.909 176 Q CA -3.467 52.377 55.803 0.070 0.000 0.910 176 Q CB -0.057 28.713 28.738 0.054 0.000 1.223 176 Q HN 0.320 8.623 8.270 0.056 0.000 0.432 177 P HA 0.193 nan 4.420 nan 0.000 0.274 177 P C 0.322 177.675 177.300 0.088 0.000 1.231 177 P CA -0.830 62.334 63.100 0.106 0.000 0.790 177 P CB 1.561 33.337 31.700 0.126 0.000 0.951 178 G N -1.071 107.751 108.800 0.037 0.000 2.598 178 G HA2 -0.173 nan 3.960 nan 0.000 0.215 178 G HA3 -0.173 nan 3.960 nan 0.000 0.215 178 G C -1.192 173.644 174.900 -0.107 0.000 1.131 178 G CA 0.711 45.799 45.100 -0.019 0.000 0.785 178 G HN 0.413 8.726 8.290 0.039 0.000 0.539 179 G N -2.810 105.946 108.800 -0.074 0.000 2.349 179 G HA2 0.140 nan 3.960 nan 0.000 0.294 179 G HA3 0.140 nan 3.960 nan 0.000 0.294 179 G C -2.443 172.477 174.900 0.033 0.000 1.380 179 G CA -0.487 44.505 45.100 -0.180 0.000 0.811 179 G HN -0.967 7.297 8.290 0.015 0.035 0.519 180 E N -0.472 119.774 120.200 0.076 0.000 2.311 180 E HA 0.288 nan 4.350 nan 0.000 0.281 180 E C -1.985 174.621 176.600 0.009 0.000 0.905 180 E CA -0.809 55.645 56.400 0.089 0.000 0.778 180 E CB 3.866 33.664 29.700 0.164 0.000 1.240 180 E HN 0.447 8.725 8.360 0.043 0.109 0.410 181 L N 6.310 127.467 121.223 -0.110 0.000 2.282 181 L HA 0.603 nan 4.340 nan 0.000 0.288 181 L C -1.555 175.230 176.870 -0.142 0.000 1.033 181 L CA -0.531 54.101 54.840 -0.347 0.000 0.807 181 L CB 1.410 43.172 42.059 -0.496 0.000 1.209 181 L HN 0.348 8.543 8.230 -0.058 0.000 0.423 182 M N 7.614 127.157 119.600 -0.094 0.000 2.253 182 M HA 0.328 nan 4.480 nan 0.000 0.314 182 M C -2.033 174.298 176.300 0.053 0.000 1.019 182 M CA -0.978 54.339 55.300 0.028 0.000 0.932 182 M CB 3.167 35.839 32.600 0.121 0.000 1.606 182 M HN 0.546 8.739 8.290 -0.162 0.000 0.430 183 L N 5.476 126.744 121.223 0.075 0.000 2.265 183 L HA 0.231 nan 4.340 nan 0.000 0.288 183 L C 0.476 177.464 176.870 0.196 0.000 1.058 183 L CA -0.061 54.873 54.840 0.157 0.000 0.809 183 L CB 0.273 42.408 42.059 0.127 0.000 1.179 183 L HN 0.573 8.836 8.230 0.055 0.000 0.429 184 G N 3.287 112.254 108.800 0.278 0.000 2.212 184 G HA2 -0.302 nan 3.960 nan 0.000 0.255 184 G HA3 -0.302 nan 3.960 nan 0.000 0.255 184 G C -1.068 173.933 174.900 0.168 0.000 1.062 184 G CA 0.211 45.454 45.100 0.237 0.000 0.815 184 G HN 0.715 9.219 8.290 0.357 0.000 0.497 185 G N -3.304 105.593 108.800 0.162 0.000 2.321 185 G HA2 -0.034 nan 3.960 nan 0.000 0.296 185 G HA3 -0.034 nan 3.960 nan 0.000 0.296 185 G C -3.542 171.461 174.900 0.172 0.000 1.287 185 G CA 0.220 45.408 45.100 0.147 0.000 0.846 185 G HN -0.788 7.605 8.290 0.172 0.000 0.508 186 T N -3.306 111.373 114.554 0.209 0.000 2.906 186 T HA 0.521 nan 4.350 nan 0.000 0.295 186 T C -1.528 173.355 174.700 0.305 0.000 1.075 186 T CA -2.262 60.034 62.100 0.327 0.000 1.005 186 T CB 2.956 72.038 68.868 0.357 0.000 1.136 186 T HN -0.079 8.270 8.240 0.183 0.000 0.498 187 D N 1.480 122.102 120.400 0.370 0.000 2.461 187 D HA 0.429 nan 4.640 nan 0.000 0.240 187 D C 0.785 177.026 176.300 -0.099 0.000 1.094 187 D CA -1.805 52.286 54.000 0.151 0.000 0.868 187 D CB 1.197 42.156 40.800 0.264 0.000 1.062 187 D HN 0.240 8.986 8.370 0.627 0.000 0.530 188 S N 5.619 121.171 115.700 -0.247 0.000 2.547 188 S HA -0.242 nan 4.470 nan 0.000 0.235 188 S C 1.713 175.921 174.600 -0.653 0.000 0.980 188 S CA 2.127 59.895 58.200 -0.721 0.000 0.941 188 S CB -0.021 62.830 63.200 -0.582 0.000 0.763 188 S HN 0.662 8.892 8.310 -0.132 0.000 0.532 189 K N 2.417 122.489 120.400 -0.547 0.000 2.283 189 K HA -0.226 nan 4.320 nan 0.000 0.202 189 K C 0.747 176.909 176.600 -0.730 0.000 1.048 189 K CA 2.242 58.138 56.287 -0.651 0.000 0.948 189 K CB 0.175 32.199 32.500 -0.793 0.000 0.742 189 K HN -0.653 7.503 8.250 -0.451 -0.177 0.458 190 Y N -5.021 115.028 120.300 -0.418 0.000 2.458 190 Y HA 0.007 nan 4.550 nan 0.000 0.256 190 Y C -1.489 174.231 175.900 -0.299 0.000 1.159 190 Y CA -1.728 56.122 58.100 -0.416 0.000 1.261 190 Y CB 0.445 38.673 38.460 -0.387 0.000 1.119 190 Y HN -0.492 7.436 8.280 -0.506 0.049 0.524 191 Y N -4.313 115.797 120.300 -0.316 0.000 2.581 191 Y HA 0.560 nan 4.550 nan 0.000 0.345 191 Y C -1.785 174.042 175.900 -0.121 0.000 1.036 191 Y CA -3.019 54.957 58.100 -0.207 0.000 1.042 191 Y CB 2.882 41.146 38.460 -0.327 0.000 1.289 191 Y HN -0.790 7.162 8.280 -0.547 0.000 0.471 192 K N 1.517 122.011 120.400 0.157 0.000 2.221 192 K HA 0.327 nan 4.320 nan 0.000 0.258 192 K C -0.127 176.572 176.600 0.165 0.000 0.944 192 K CA -1.099 55.223 56.287 0.057 0.000 0.823 192 K CB 1.837 34.359 32.500 0.037 0.000 1.113 192 K HN 0.655 8.959 8.250 0.244 0.093 0.431 193 G N 4.563 113.420 108.800 0.096 0.000 2.499 193 G HA2 -0.368 nan 3.960 nan 0.000 0.232 193 G HA3 -0.368 nan 3.960 nan 0.000 0.232 193 G C -1.625 173.409 174.900 0.223 0.000 1.251 193 G CA -0.304 44.870 45.100 0.123 0.000 0.917 193 G HN 0.298 8.590 8.290 0.003 0.000 0.580 194 S N 1.323 117.122 115.700 0.164 0.000 2.549 194 S HA 0.224 nan 4.470 nan 0.000 0.297 194 S C -0.450 174.179 174.600 0.049 0.000 1.115 194 S CA -0.506 57.779 58.200 0.141 0.000 1.059 194 S CB 1.692 64.947 63.200 0.091 0.000 1.046 194 S HN 0.022 8.404 8.310 0.120 0.000 0.506 195 L N 3.221 124.402 121.223 -0.070 0.000 2.305 195 L HA 0.224 nan 4.340 nan 0.000 0.281 195 L C -0.381 176.286 176.870 -0.338 0.000 1.085 195 L CA -0.296 54.342 54.840 -0.337 0.000 0.813 195 L CB 0.836 42.595 42.059 -0.500 0.000 1.157 195 L HN 0.249 8.486 8.230 0.011 0.000 0.436 196 S N 7.236 122.762 115.700 -0.290 0.000 2.451 196 S HA 0.275 nan 4.470 nan 0.000 0.301 196 S C -1.789 172.656 174.600 -0.258 0.000 1.116 196 S CA -0.243 57.887 58.200 -0.117 0.000 1.093 196 S CB 1.682 64.941 63.200 0.099 0.000 1.017 196 S HN 0.400 8.577 8.310 -0.222 0.000 0.482 197 Y N 3.596 123.912 120.300 0.027 0.000 2.549 197 Y HA 0.798 nan 4.550 nan 0.000 0.339 197 Y C -0.961 174.945 175.900 0.010 0.000 1.053 197 Y CA -1.333 56.747 58.100 -0.033 0.000 1.105 197 Y CB 2.780 41.217 38.460 -0.038 0.000 1.258 197 Y HN 0.083 8.500 8.280 0.228 0.000 0.478 198 L N -0.919 120.396 121.223 0.153 0.000 2.409 198 L HA 0.428 nan 4.340 nan 0.000 0.262 198 L C -1.507 175.432 176.870 0.114 0.000 0.992 198 L CA -1.469 53.444 54.840 0.123 0.000 0.817 198 L CB 4.248 46.372 42.059 0.110 0.000 1.350 198 L HN 0.804 9.107 8.230 0.123 0.000 0.411 199 N N 0.671 119.433 118.700 0.103 0.000 2.524 199 N HA 0.314 nan 4.740 nan 0.000 0.283 199 N C -0.496 175.079 175.510 0.108 0.000 1.142 199 N CA -1.021 52.088 53.050 0.097 0.000 0.984 199 N CB 0.659 39.184 38.487 0.064 0.000 1.155 199 N HN -0.059 8.379 8.380 0.097 0.000 0.467 200 V N 0.522 120.511 119.914 0.124 0.000 2.529 200 V HA -0.034 nan 4.120 nan 0.000 0.292 200 V C 1.182 177.301 176.094 0.042 0.000 1.028 200 V CA 1.068 63.441 62.300 0.121 0.000 1.074 200 V CB -0.610 31.283 31.823 0.117 0.000 0.958 200 V HN -0.169 8.098 8.190 0.129 0.000 0.481 201 T N 2.771 117.356 114.554 0.052 0.000 3.088 201 T HA -0.023 nan 4.350 nan 0.000 0.259 201 T C -0.065 174.621 174.700 -0.024 0.000 1.122 201 T CA 0.524 62.637 62.100 0.022 0.000 1.095 201 T CB 0.410 69.314 68.868 0.060 0.000 0.930 201 T HN 0.436 8.617 8.240 0.092 0.114 0.508 202 R N -0.544 119.917 120.500 -0.065 0.000 2.560 202 R HA 0.140 nan 4.340 nan 0.000 0.267 202 R C -1.549 174.580 176.300 -0.285 0.000 1.150 202 R CA 0.102 56.127 56.100 -0.126 0.000 0.997 202 R CB 2.718 32.993 30.300 -0.042 0.000 1.250 202 R HN -0.589 7.608 8.270 -0.053 0.041 0.433 203 K N 6.791 126.900 120.400 -0.484 0.000 2.502 203 K HA 0.021 nan 4.320 nan 0.000 0.244 203 K C -1.767 174.424 176.600 -0.682 0.000 1.249 203 K CA -0.186 55.475 56.287 -1.044 0.000 1.193 203 K CB -1.286 30.497 32.500 -1.195 0.000 1.674 203 K HN 0.540 8.569 8.250 -0.369 0.000 0.302 204 A N -0.025 122.565 122.820 -0.383 0.000 2.018 204 A HA 0.183 nan 4.320 nan 0.000 0.201 204 A C -1.150 176.276 177.584 -0.262 0.000 1.892 204 A CA 0.647 52.508 52.037 -0.293 0.000 0.962 204 A CB 1.449 20.258 19.000 -0.319 0.000 1.195 204 A HN -0.464 7.444 8.150 -0.319 0.050 0.615 205 Y N -3.260 117.049 120.300 0.015 0.000 2.518 205 Y HA 0.133 nan 4.550 nan 0.000 0.332 205 Y C 0.643 176.587 175.900 0.074 0.000 1.276 205 Y CA -1.810 56.348 58.100 0.097 0.000 1.418 205 Y CB 1.979 40.520 38.460 0.135 0.000 1.527 205 Y HN -0.652 7.615 8.280 -0.022 0.000 0.549 206 W N -0.080 121.471 121.300 0.417 0.000 1.738 206 W HA 0.105 nan 4.660 nan 0.000 0.399 206 W C -1.035 175.643 176.519 0.265 0.000 0.744 206 W CA -1.015 56.550 57.345 0.367 0.000 1.695 206 W CB -1.275 28.424 29.460 0.397 0.000 1.820 206 W HN 0.495 9.122 8.180 0.745 0.000 0.262 207 Q N 1.569 121.565 119.800 0.326 0.000 2.259 207 Q HA 0.613 nan 4.340 nan 0.000 0.249 207 Q C -1.607 174.508 176.000 0.192 0.000 0.914 207 Q CA 0.008 55.947 55.803 0.228 0.000 0.904 207 Q CB 2.144 30.991 28.738 0.182 0.000 1.213 207 Q HN -0.258 8.121 8.270 0.235 0.033 0.428 208 V N 4.284 124.293 119.914 0.160 0.000 3.159 208 V HA 0.455 nan 4.120 nan 0.000 0.308 208 V C -2.659 173.517 176.094 0.137 0.000 1.190 208 V CA -1.898 60.489 62.300 0.145 0.000 1.037 208 V CB 4.615 36.525 31.823 0.145 0.000 1.060 208 V HN 0.829 9.102 8.190 0.138 0.000 0.437 209 H N 3.833 122.920 119.070 0.029 0.000 2.517 209 H HA 0.476 nan 4.556 nan 0.000 0.317 209 H C -1.771 173.535 175.328 -0.037 0.000 1.080 209 H CA -1.123 54.926 56.048 0.002 0.000 1.301 209 H CB 1.424 31.191 29.762 0.008 0.000 1.425 209 H HN 0.365 8.763 8.280 0.197 0.000 0.471 210 L N 5.915 126.785 121.223 -0.589 0.000 2.276 210 L HA 0.165 nan 4.340 nan 0.000 0.286 210 L C -0.776 175.724 176.870 -0.617 0.000 1.061 210 L CA -1.386 53.148 54.840 -0.509 0.000 0.807 210 L CB 1.976 43.740 42.059 -0.492 0.000 1.177 210 L HN 0.287 8.055 8.230 -0.601 0.101 0.429 211 D N 7.349 127.537 120.400 -0.353 0.000 2.120 211 D HA -0.066 nan 4.640 nan 0.000 0.202 211 D C -0.722 175.455 176.300 -0.206 0.000 0.972 211 D CA 2.731 56.602 54.000 -0.215 0.000 0.837 211 D CB 0.964 41.716 40.800 -0.078 0.000 0.989 211 D HN 0.403 8.613 8.370 -0.266 0.000 0.469 212 Q N -9.107 110.550 119.800 -0.237 0.000 2.776 212 Q HA 0.301 nan 4.340 nan 0.000 0.289 212 Q C -2.267 173.564 176.000 -0.283 0.000 0.912 212 Q CA -0.631 55.032 55.803 -0.234 0.000 0.789 212 Q CB 3.333 31.989 28.738 -0.136 0.000 1.498 212 Q HN -0.858 7.263 8.270 -0.248 0.000 0.408 213 V N -1.092 118.644 119.914 -0.297 0.000 2.540 213 V HA 0.603 nan 4.120 nan 0.000 0.302 213 V C -1.810 174.182 176.094 -0.169 0.000 1.035 213 V CA -1.089 61.037 62.300 -0.290 0.000 0.873 213 V CB 1.915 33.465 31.823 -0.455 0.000 0.992 213 V HN 0.700 8.737 8.190 -0.256 0.000 0.428 214 E N 6.508 126.636 120.200 -0.120 0.000 2.220 214 E HA 0.587 nan 4.350 nan 0.000 0.256 214 E C -1.645 174.908 176.600 -0.079 0.000 0.881 214 E CA -2.100 54.249 56.400 -0.084 0.000 0.766 214 E CB 2.762 32.427 29.700 -0.058 0.000 1.187 214 E HN 0.590 8.782 8.360 -0.109 0.103 0.419 215 V N 6.319 126.176 119.914 -0.095 0.000 2.432 215 V HA 0.184 nan 4.120 nan 0.000 0.271 215 V C -0.002 176.063 176.094 -0.048 0.000 1.046 215 V CA -0.451 61.792 62.300 -0.096 0.000 0.945 215 V CB -0.503 31.241 31.823 -0.132 0.000 0.992 215 V HN 0.743 8.876 8.190 -0.094 0.000 0.471 216 A N 7.257 130.067 122.820 -0.017 0.000 1.985 216 A HA -0.393 nan 4.320 nan 0.000 0.223 216 A C 1.823 179.403 177.584 -0.007 0.000 1.189 216 A CA 2.871 54.908 52.037 -0.001 0.000 0.658 216 A CB -0.223 18.791 19.000 0.023 0.000 0.820 216 A HN 0.557 8.703 8.150 -0.006 0.000 0.464 217 S N -1.505 114.188 115.700 -0.012 0.000 3.593 217 S HA -0.159 nan 4.470 nan 0.000 0.224 217 S C 0.921 175.508 174.600 -0.021 0.000 1.333 217 S CA -0.127 58.065 58.200 -0.014 0.000 1.164 217 S CB -1.700 61.491 63.200 -0.015 0.000 1.281 217 S HN -0.036 8.248 8.310 -0.015 0.017 0.457 218 G N 1.146 109.934 108.800 -0.020 0.000 2.413 218 G HA2 -0.473 nan 3.960 nan 0.000 0.259 218 G HA3 -0.473 nan 3.960 nan 0.000 0.259 218 G C -0.943 173.938 174.900 -0.031 0.000 1.003 218 G CA 1.348 46.434 45.100 -0.022 0.000 0.629 218 G HN 0.536 8.732 8.290 -0.017 0.083 0.548 219 L N 1.634 122.833 121.223 -0.039 0.000 2.513 219 L HA 0.010 nan 4.340 nan 0.000 0.272 219 L C -1.382 175.455 176.870 -0.054 0.000 1.187 219 L CA 1.380 56.192 54.840 -0.046 0.000 0.895 219 L CB 1.020 43.044 42.059 -0.058 0.000 1.147 219 L HN -0.542 7.560 8.230 -0.040 0.104 0.483 220 T N 8.488 123.014 114.554 -0.046 0.000 2.815 220 T HA 0.507 nan 4.350 nan 0.000 0.289 220 T C -0.601 174.074 174.700 -0.043 0.000 1.000 220 T CA -0.602 61.465 62.100 -0.054 0.000 0.958 220 T CB 0.576 69.418 68.868 -0.045 0.000 0.944 220 T HN -0.206 8.012 8.240 -0.036 0.000 0.442 221 L N 4.763 125.953 121.223 -0.054 0.000 2.334 221 L HA 0.506 nan 4.340 nan 0.000 0.272 221 L C -0.040 176.803 176.870 -0.045 0.000 1.020 221 L CA -1.572 53.271 54.840 0.005 0.000 0.812 221 L CB 3.024 45.133 42.059 0.084 0.000 1.264 221 L HN 0.747 8.815 8.230 -0.093 0.106 0.439 222 c N 0.434 119.058 118.600 0.040 0.000 4.209 222 c HA -0.365 nan 4.570 nan 0.000 0.305 222 c C -1.455 172.591 174.090 -0.072 0.000 1.339 222 c CA 0.165 56.481 56.329 -0.020 0.000 2.062 222 c CB -2.145 40.223 42.510 -0.237 0.000 1.307 222 c HN 0.372 8.808 8.230 0.120 -0.134 0.706 223 K N -0.618 119.765 120.400 -0.028 0.000 2.118 223 K HA 0.057 nan 4.320 nan 0.000 0.264 223 K C 0.559 177.154 176.600 -0.008 0.000 1.000 223 K CA 0.442 56.710 56.287 -0.031 0.000 0.929 223 K CB 0.437 32.925 32.500 -0.020 0.000 1.021 223 K HN -0.538 7.712 8.250 0.000 0.000 0.463 224 E N -2.004 118.193 120.200 -0.004 0.000 4.250 224 E HA -0.376 nan 4.350 nan 0.000 0.325 224 E C -0.986 175.642 176.600 0.048 0.000 0.640 224 E CA 1.629 58.042 56.400 0.021 0.000 1.343 224 E CB -0.247 29.468 29.700 0.025 0.000 1.759 224 E HN 0.701 9.052 8.360 -0.014 0.000 0.401 225 G N -4.518 104.293 108.800 0.018 0.000 2.535 225 G HA2 -0.212 nan 3.960 nan 0.000 0.662 225 G HA3 -0.212 nan 3.960 nan 0.000 0.662 225 G C -1.620 173.292 174.900 0.021 0.000 1.417 225 G CA -0.677 44.424 45.100 0.002 0.000 0.866 225 G HN -0.872 7.331 8.290 -0.002 0.086 0.647 226 c N -2.160 116.341 118.600 -0.164 0.000 3.307 226 c HA 0.751 nan 4.570 nan 0.000 0.350 226 c C -1.779 172.252 174.090 -0.099 0.000 1.549 226 c CA -2.887 53.423 56.329 -0.032 0.000 1.396 226 c CB 4.136 46.671 42.510 0.043 0.000 1.970 226 c HN 0.749 8.740 8.230 -0.398 0.000 0.441 227 E N -1.675 118.572 120.200 0.077 0.000 2.227 227 E HA 0.782 nan 4.350 nan 0.000 0.268 227 E C -1.951 174.709 176.600 0.100 0.000 0.907 227 E CA -1.261 55.198 56.400 0.097 0.000 0.786 227 E CB 3.963 33.753 29.700 0.150 0.000 1.191 227 E HN 0.374 8.828 8.360 0.157 0.000 0.411 228 A N 0.868 123.725 122.820 0.061 0.000 2.515 228 A HA 0.978 nan 4.320 nan 0.000 0.298 228 A C -2.576 175.046 177.584 0.064 0.000 1.059 228 A CA -1.369 50.706 52.037 0.064 0.000 0.698 228 A CB 3.566 22.551 19.000 -0.025 0.000 1.289 228 A HN 0.748 8.933 8.150 0.059 0.000 0.404 229 I N -3.717 116.880 120.570 0.045 0.000 2.562 229 I HA 0.826 nan 4.170 nan 0.000 0.301 229 I C -1.388 174.796 176.117 0.112 0.000 1.003 229 I CA -2.238 59.117 61.300 0.092 0.000 1.127 229 I CB 2.532 40.507 38.000 -0.043 0.000 1.304 229 I HN 0.099 8.323 8.210 0.023 0.000 0.446 230 V N 3.239 123.290 119.914 0.227 0.000 2.383 230 V HA 0.251 nan 4.120 nan 0.000 0.275 230 V C -1.179 175.040 176.094 0.209 0.000 1.036 230 V CA -0.515 61.919 62.300 0.224 0.000 0.889 230 V CB -0.607 31.403 31.823 0.312 0.000 0.985 230 V HN -0.044 8.351 8.190 0.341 0.000 0.459 231 D N 6.619 127.074 120.400 0.091 0.000 2.696 231 D HA 0.294 nan 4.640 nan 0.000 0.251 231 D C 0.743 176.999 176.300 -0.073 0.000 1.188 231 D CA -1.032 52.978 54.000 0.017 0.000 0.876 231 D CB 3.579 44.388 40.800 0.014 0.000 1.334 231 D HN 0.406 8.716 8.370 0.072 0.104 0.540 232 T N 0.341 114.774 114.554 -0.202 0.000 3.088 232 T HA 0.105 nan 4.350 nan 0.000 0.259 232 T C 0.794 175.384 174.700 -0.184 0.000 1.122 232 T CA 0.669 62.587 62.100 -0.302 0.000 1.095 232 T CB -0.184 68.282 68.868 -0.670 0.000 0.930 232 T HN 0.430 8.520 8.240 -0.250 0.000 0.508 233 G N 2.584 111.311 108.800 -0.122 0.000 2.623 233 G HA2 0.057 nan 3.960 nan 0.000 0.214 233 G HA3 0.057 nan 3.960 nan 0.000 0.214 233 G C -0.580 174.294 174.900 -0.043 0.000 1.138 233 G CA 0.170 45.222 45.100 -0.081 0.000 0.794 233 G HN -0.375 8.031 8.290 -0.109 -0.182 0.535 234 T N 4.136 118.667 114.554 -0.039 0.000 2.749 234 T HA 0.344 nan 4.350 nan 0.000 0.287 234 T C 0.357 175.040 174.700 -0.028 0.000 0.970 234 T CA -0.415 61.670 62.100 -0.025 0.000 0.980 234 T CB 0.980 69.833 68.868 -0.026 0.000 0.924 234 T HN -0.866 7.345 8.240 -0.048 0.000 0.456 235 S N 6.396 122.085 115.700 -0.018 0.000 2.368 235 S HA -0.215 nan 4.470 nan 0.000 0.224 235 S C -0.518 174.065 174.600 -0.027 0.000 1.029 235 S CA 3.911 62.100 58.200 -0.018 0.000 0.988 235 S CB 0.101 63.298 63.200 -0.005 0.000 0.838 235 S HN 0.537 8.842 8.310 -0.008 0.000 0.462 236 L N -1.368 119.836 121.223 -0.032 0.000 2.416 236 L HA 0.508 nan 4.340 nan 0.000 0.263 236 L C -0.770 176.046 176.870 -0.091 0.000 1.065 236 L CA -1.597 53.207 54.840 -0.060 0.000 0.798 236 L CB 1.605 43.645 42.059 -0.033 0.000 1.267 236 L HN -0.855 7.360 8.230 -0.025 0.000 0.467 237 M N 0.414 119.904 119.600 -0.184 0.000 2.249 237 M HA 0.255 nan 4.480 nan 0.000 0.351 237 M C -1.899 174.349 176.300 -0.088 0.000 1.180 237 M CA 0.160 55.337 55.300 -0.205 0.000 1.127 237 M CB 1.584 33.831 32.600 -0.589 0.000 1.546 237 M HN -0.080 8.062 8.290 -0.246 0.000 0.461 238 V N 1.723 121.623 119.914 -0.024 0.000 2.971 238 V HA 0.981 nan 4.120 nan 0.000 0.309 238 V C -2.709 173.268 176.094 -0.195 0.000 1.130 238 V CA -2.653 59.609 62.300 -0.064 0.000 0.964 238 V CB 4.274 36.051 31.823 -0.076 0.000 1.029 238 V HN 0.208 8.402 8.190 0.008 0.000 0.427 239 G N 1.150 109.695 108.800 -0.425 0.000 2.727 239 G HA2 0.707 nan 3.960 nan 0.000 0.289 239 G HA3 0.707 nan 3.960 nan 0.000 0.289 239 G C -3.596 170.903 174.900 -0.667 0.000 1.418 239 G CA -1.733 42.732 45.100 -1.059 0.000 0.818 239 G HN -0.095 8.029 8.290 -0.276 0.000 0.486 240 P HA -0.188 nan 4.420 nan 0.000 0.263 240 P C 0.567 177.734 177.300 -0.222 0.000 1.175 240 P CA 0.264 63.163 63.100 -0.333 0.000 0.761 240 P CB -0.000 31.546 31.700 -0.256 0.000 0.794 241 V N 3.169 123.010 119.914 -0.122 0.000 2.252 241 V HA -0.531 nan 4.120 nan 0.000 0.249 241 V C 1.725 177.797 176.094 -0.037 0.000 1.056 241 V CA 4.775 67.044 62.300 -0.052 0.000 1.022 241 V CB -0.860 30.948 31.823 -0.024 0.000 0.641 241 V HN 0.118 8.524 8.190 -0.114 -0.285 0.445 242 D N -1.587 118.788 120.400 -0.042 0.000 2.104 242 D HA -0.414 nan 4.640 nan 0.000 0.194 242 D C 2.215 178.492 176.300 -0.038 0.000 0.994 242 D CA 3.390 57.374 54.000 -0.026 0.000 0.830 242 D CB -1.260 39.528 40.800 -0.020 0.000 0.959 242 D HN 0.463 8.805 8.370 -0.047 0.000 0.452 243 E N 0.382 120.548 120.200 -0.057 0.000 2.047 243 E HA -0.244 nan 4.350 nan 0.000 0.191 243 E C 2.486 179.040 176.600 -0.075 0.000 0.987 243 E CA 2.671 59.050 56.400 -0.034 0.000 0.799 243 E CB -0.014 29.696 29.700 0.017 0.000 0.752 243 E HN -0.364 7.948 8.360 -0.080 0.000 0.449 244 V N 0.303 120.131 119.914 -0.143 0.000 2.343 244 V HA -0.424 nan 4.120 nan 0.000 0.247 244 V C 1.811 177.766 176.094 -0.233 0.000 1.051 244 V CA 4.410 66.602 62.300 -0.179 0.000 1.036 244 V CB -0.822 30.915 31.823 -0.143 0.000 0.654 244 V HN 0.428 8.512 8.190 -0.177 0.000 0.451 245 R N -0.691 119.728 120.500 -0.135 0.000 2.113 245 R HA -0.522 nan 4.340 nan 0.000 0.244 245 R C 1.743 177.966 176.300 -0.130 0.000 1.142 245 R CA 4.008 60.050 56.100 -0.096 0.000 0.953 245 R CB -0.374 29.948 30.300 0.037 0.000 0.860 245 R HN 0.243 8.472 8.270 -0.069 0.000 0.438 246 E N -0.914 119.229 120.200 -0.095 0.000 2.077 246 E HA -0.357 nan 4.350 nan 0.000 0.193 246 E C 2.514 179.033 176.600 -0.135 0.000 0.989 246 E CA 2.978 59.327 56.400 -0.086 0.000 0.800 246 E CB -0.197 29.471 29.700 -0.054 0.000 0.746 246 E HN -0.551 7.765 8.360 -0.073 0.000 0.452 247 L N 0.010 121.119 121.223 -0.190 0.000 2.046 247 L HA -0.415 nan 4.340 nan 0.000 0.208 247 L C 1.920 178.610 176.870 -0.300 0.000 1.077 247 L CA 3.159 57.837 54.840 -0.270 0.000 0.747 247 L CB -0.073 41.752 42.059 -0.391 0.000 0.896 247 L HN -0.071 7.981 8.230 -0.174 0.074 0.432 248 Q N -1.931 117.644 119.800 -0.374 0.000 2.119 248 Q HA -0.332 nan 4.340 nan 0.000 0.201 248 Q C 2.836 178.717 176.000 -0.198 0.000 0.972 248 Q CA 2.941 58.499 55.803 -0.409 0.000 0.847 248 Q CB -0.520 27.653 28.738 -0.943 0.000 0.903 248 Q HN 0.285 8.211 8.270 -0.394 0.108 0.433 249 K N 0.097 120.412 120.400 -0.143 0.000 2.032 249 K HA -0.297 nan 4.320 nan 0.000 0.209 249 K C 2.783 179.351 176.600 -0.053 0.000 1.048 249 K CA 2.987 59.240 56.287 -0.057 0.000 0.927 249 K CB -0.225 32.253 32.500 -0.038 0.000 0.712 249 K HN 0.101 8.246 8.250 -0.176 0.000 0.441 250 A N -1.176 121.597 122.820 -0.078 0.000 1.978 250 A HA -0.169 nan 4.320 nan 0.000 0.220 250 A C 1.835 179.392 177.584 -0.046 0.000 1.170 250 A CA 2.819 54.818 52.037 -0.063 0.000 0.636 250 A CB -0.337 18.612 19.000 -0.086 0.000 0.810 250 A HN -0.123 7.965 8.150 -0.104 0.000 0.448 251 I N -10.102 110.434 120.570 -0.056 0.000 3.883 251 I HA 0.091 nan 4.170 nan 0.000 0.326 251 I C 0.175 176.305 176.117 0.022 0.000 1.283 251 I CA -0.522 60.776 61.300 -0.004 0.000 1.161 251 I CB 0.437 38.447 38.000 0.017 0.000 1.012 251 I HN -0.623 7.440 8.210 -0.097 0.089 0.421 252 G N -0.339 108.467 108.800 0.009 0.000 2.171 252 G HA2 -0.393 nan 3.960 nan 0.000 0.238 252 G HA3 -0.393 nan 3.960 nan 0.000 0.238 252 G C -0.997 173.936 174.900 0.055 0.000 1.039 252 G CA -0.066 45.053 45.100 0.030 0.000 0.759 252 G HN -0.471 7.660 8.290 -0.014 0.151 0.501 253 A N -1.520 121.337 122.820 0.062 0.000 2.306 253 A HA 0.581 nan 4.320 nan 0.000 0.330 253 A C -1.064 176.638 177.584 0.196 0.000 1.146 253 A CA -1.335 50.777 52.037 0.125 0.000 0.827 253 A CB 2.226 21.305 19.000 0.131 0.000 1.178 253 A HN -0.441 7.723 8.150 0.024 0.000 0.490 254 V N -4.760 115.279 119.914 0.208 0.000 2.715 254 V HA 0.539 nan 4.120 nan 0.000 0.310 254 V C -2.811 173.361 176.094 0.130 0.000 1.054 254 V CA -4.191 58.214 62.300 0.175 0.000 0.928 254 V CB 1.825 33.697 31.823 0.081 0.000 1.007 254 V HN 0.445 8.743 8.190 0.181 0.000 0.437 255 P HA 0.251 nan 4.420 nan 0.000 0.268 255 P C -1.634 175.534 177.300 -0.220 0.000 1.205 255 P CA 0.597 63.463 63.100 -0.392 0.000 0.771 255 P CB 0.446 31.930 31.700 -0.360 0.000 0.858 256 L N 4.593 125.673 121.223 -0.239 0.000 2.639 256 L HA 0.271 nan 4.340 nan 0.000 0.183 256 L C -0.825 175.966 176.870 -0.132 0.000 1.308 256 L CA 0.204 54.971 54.840 -0.122 0.000 0.875 256 L CB 1.651 43.665 42.059 -0.075 0.000 1.189 256 L HN 0.463 8.475 8.230 -0.363 0.000 0.523 257 I N -1.403 119.085 120.570 -0.137 0.000 2.680 257 I HA 0.107 nan 4.170 nan 0.000 0.291 257 I C -1.829 174.220 176.117 -0.114 0.000 1.244 257 I CA -0.501 60.734 61.300 -0.109 0.000 1.042 257 I CB 2.118 40.077 38.000 -0.068 0.000 1.277 257 I HN -0.374 7.749 8.210 -0.145 0.000 0.423 258 Q N 8.289 128.025 119.800 -0.106 0.000 2.423 258 Q HA -0.355 nan 4.340 nan 0.000 0.368 258 Q C -0.414 175.543 176.000 -0.072 0.000 1.371 258 Q CA 0.854 56.608 55.803 -0.081 0.000 1.106 258 Q CB -0.529 28.178 28.738 -0.052 0.000 1.263 258 Q HN 0.762 8.970 8.270 -0.102 0.000 0.325 259 G N -0.375 108.367 108.800 -0.097 0.000 2.234 259 G HA2 -0.427 nan 3.960 nan 0.000 0.260 259 G HA3 -0.427 nan 3.960 nan 0.000 0.260 259 G C -0.872 174.067 174.900 0.065 0.000 0.987 259 G CA -0.239 44.870 45.100 0.014 0.000 0.625 259 G HN 0.144 8.335 8.290 -0.165 0.000 0.532 260 E N 1.166 121.333 120.200 -0.055 0.000 2.266 260 E HA 0.368 nan 4.350 nan 0.000 0.277 260 E C -1.449 175.101 176.600 -0.084 0.000 1.018 260 E CA -0.505 55.916 56.400 0.035 0.000 0.840 260 E CB 1.885 31.587 29.700 0.003 0.000 1.082 260 E HN -0.660 7.553 8.360 -0.111 0.080 0.395 261 Y N -0.150 120.176 120.300 0.044 0.000 2.545 261 Y HA 0.744 nan 4.550 nan 0.000 0.348 261 Y C -1.060 174.873 175.900 0.055 0.000 1.002 261 Y CA -1.540 56.587 58.100 0.045 0.000 1.039 261 Y CB 3.823 42.315 38.460 0.053 0.000 1.271 261 Y HN 0.355 8.838 8.280 0.339 0.000 0.467 262 M N -0.548 119.165 119.600 0.189 0.000 2.662 262 M HA 0.857 nan 4.480 nan 0.000 0.310 262 M C -1.550 174.827 176.300 0.128 0.000 1.204 262 M CA -1.150 54.226 55.300 0.127 0.000 0.891 262 M CB 4.172 36.814 32.600 0.071 0.000 1.732 262 M HN 0.775 9.178 8.290 0.188 0.000 0.467 263 I N 0.287 120.918 120.570 0.101 0.000 2.647 263 I HA 0.386 nan 4.170 nan 0.000 0.295 263 I C -2.775 173.377 176.117 0.057 0.000 1.078 263 I CA -3.223 58.128 61.300 0.085 0.000 1.048 263 I CB 2.938 40.994 38.000 0.093 0.000 1.239 263 I HN 0.582 8.845 8.210 0.088 0.000 0.421 264 P HA 0.070 nan 4.420 nan 0.000 0.266 264 P C 0.348 177.663 177.300 0.026 0.000 1.215 264 P CA -0.071 63.048 63.100 0.031 0.000 0.763 264 P CB 0.056 31.773 31.700 0.028 0.000 0.806 265 c N 4.877 123.490 118.600 0.020 0.000 2.401 265 c HA -0.370 nan 4.570 nan 0.000 0.276 265 c C 2.069 176.163 174.090 0.006 0.000 1.233 265 c CA 3.345 59.682 56.329 0.013 0.000 1.753 265 c CB -1.074 41.442 42.510 0.010 0.000 2.029 265 c HN 0.882 9.124 8.230 0.021 0.000 0.478 266 E N -0.015 120.189 120.200 0.007 0.000 2.409 266 E HA -0.218 nan 4.350 nan 0.000 0.198 266 E C 1.164 177.766 176.600 0.004 0.000 1.024 266 E CA 2.160 58.562 56.400 0.004 0.000 0.861 266 E CB -1.863 27.840 29.700 0.005 0.000 0.788 266 E HN 0.576 8.941 8.360 0.009 0.000 0.521 267 K N -0.628 119.777 120.400 0.009 0.000 2.305 267 K HA -0.061 nan 4.320 nan 0.000 0.199 267 K C 1.978 178.582 176.600 0.006 0.000 1.047 267 K CA 1.361 57.654 56.287 0.011 0.000 0.976 267 K CB 0.388 32.900 32.500 0.020 0.000 0.765 267 K HN -0.456 7.632 8.250 0.012 0.169 0.474 268 V N -0.251 119.662 119.914 -0.003 0.000 2.250 268 V HA -0.522 nan 4.120 nan 0.000 0.253 268 V C 2.006 178.074 176.094 -0.043 0.000 1.065 268 V CA 4.191 66.475 62.300 -0.026 0.000 1.039 268 V CB -0.891 30.909 31.823 -0.039 0.000 0.647 268 V HN -0.279 7.759 8.190 0.000 0.152 0.446 269 S N -2.223 113.457 115.700 -0.033 0.000 2.392 269 S HA -0.381 nan 4.470 nan 0.000 0.232 269 S C 1.175 175.763 174.600 -0.019 0.000 1.041 269 S CA 2.672 60.854 58.200 -0.030 0.000 1.026 269 S CB -0.078 63.111 63.200 -0.019 0.000 0.845 269 S HN 0.216 8.512 8.310 -0.024 0.000 0.465 270 T N -4.284 110.266 114.554 -0.007 0.000 3.100 270 T HA 0.145 nan 4.350 nan 0.000 0.253 270 T C 0.519 175.229 174.700 0.015 0.000 1.118 270 T CA -0.132 61.971 62.100 0.004 0.000 1.058 270 T CB 0.605 69.478 68.868 0.007 0.000 0.953 270 T HN -0.394 7.794 8.240 -0.006 0.049 0.515 271 L N 3.867 125.101 121.223 0.018 0.000 2.473 271 L HA 0.170 nan 4.340 nan 0.000 0.268 271 L C -1.176 175.739 176.870 0.075 0.000 1.215 271 L CA -1.380 53.492 54.840 0.053 0.000 0.823 271 L CB -0.399 41.704 42.059 0.073 0.000 1.099 271 L HN -0.531 7.630 8.230 -0.000 0.069 0.483 272 P HA 0.028 nan 4.420 nan 0.000 0.272 272 P C -1.470 175.941 177.300 0.185 0.000 1.230 272 P CA -0.605 62.556 63.100 0.102 0.000 0.788 272 P CB 0.791 32.529 31.700 0.062 0.000 0.949 273 A N 0.534 123.445 122.820 0.152 0.000 2.316 273 A HA 0.672 nan 4.320 nan 0.000 0.284 273 A C -0.881 176.806 177.584 0.172 0.000 1.115 273 A CA -0.817 51.351 52.037 0.218 0.000 0.812 273 A CB 1.379 20.463 19.000 0.141 0.000 1.064 273 A HN 0.328 8.537 8.150 0.098 0.000 0.489 274 I N 1.095 121.787 120.570 0.204 0.000 2.378 274 I HA 0.372 nan 4.170 nan 0.000 0.291 274 I C -1.200 174.984 176.117 0.112 0.000 0.992 274 I CA -0.927 60.403 61.300 0.050 0.000 1.154 274 I CB 1.902 39.824 38.000 -0.130 0.000 1.315 274 I HN 0.643 9.074 8.210 0.367 0.000 0.448 275 T N 9.083 123.668 114.554 0.052 0.000 2.770 275 T HA 0.653 nan 4.350 nan 0.000 0.283 275 T C -1.384 173.322 174.700 0.009 0.000 0.988 275 T CA -0.568 61.568 62.100 0.061 0.000 0.957 275 T CB 0.824 69.710 68.868 0.030 0.000 0.930 275 T HN 0.779 9.021 8.240 0.004 0.000 0.443 276 L N 6.644 127.889 121.223 0.038 0.000 2.282 276 L HA 0.481 nan 4.340 nan 0.000 0.288 276 L C -1.559 175.301 176.870 -0.016 0.000 1.033 276 L CA -0.548 54.247 54.840 -0.075 0.000 0.807 276 L CB 1.439 43.401 42.059 -0.162 0.000 1.209 276 L HN 0.965 9.272 8.230 0.129 0.000 0.423 277 K N 6.072 126.428 120.400 -0.074 0.000 2.263 277 K HA 0.456 nan 4.320 nan 0.000 0.282 277 K C -1.846 174.742 176.600 -0.020 0.000 1.089 277 K CA -0.856 55.423 56.287 -0.013 0.000 0.907 277 K CB 0.288 32.757 32.500 -0.051 0.000 1.148 277 K HN 0.586 8.746 8.250 -0.150 0.000 0.470 278 L N 6.142 127.434 121.223 0.116 0.000 2.298 278 L HA 0.292 nan 4.340 nan 0.000 0.284 278 L C 0.175 177.152 176.870 0.177 0.000 1.013 278 L CA -1.966 52.900 54.840 0.044 0.000 0.824 278 L CB 0.148 42.113 42.059 -0.157 0.000 1.221 278 L HN 0.500 8.939 8.230 0.349 0.000 0.418 279 G N 3.211 112.074 108.800 0.105 0.000 2.356 279 G HA2 -0.412 nan 3.960 nan 0.000 0.296 279 G HA3 -0.412 nan 3.960 nan 0.000 0.296 279 G C 0.520 175.483 174.900 0.105 0.000 1.022 279 G CA 0.734 45.907 45.100 0.121 0.000 0.961 279 G HN 0.542 8.979 8.290 0.058 -0.111 0.510 280 G N -1.630 107.214 108.800 0.073 0.000 2.399 280 G HA2 -0.447 nan 3.960 nan 0.000 0.216 280 G HA3 -0.447 nan 3.960 nan 0.000 0.216 280 G C -0.665 174.240 174.900 0.009 0.000 1.096 280 G CA -0.164 44.959 45.100 0.038 0.000 0.650 280 G HN 0.205 8.708 8.290 0.066 -0.174 0.512 281 K N 3.164 123.569 120.400 0.008 0.000 2.118 281 K HA 0.183 nan 4.320 nan 0.000 0.264 281 K C -0.867 175.639 176.600 -0.157 0.000 1.000 281 K CA -0.772 55.432 56.287 -0.139 0.000 0.929 281 K CB 1.333 33.652 32.500 -0.301 0.000 1.021 281 K HN -0.580 7.647 8.250 0.082 0.072 0.463 282 G N -0.329 108.332 108.800 -0.232 0.000 2.348 282 G HA2 0.360 nan 3.960 nan 0.000 0.312 282 G HA3 0.360 nan 3.960 nan 0.000 0.312 282 G C -1.448 173.268 174.900 -0.306 0.000 1.126 282 G CA -0.708 44.312 45.100 -0.134 0.000 0.865 282 G HN 0.010 8.153 8.290 -0.245 0.000 0.474 283 Y N 3.281 123.506 120.300 -0.125 0.000 2.328 283 Y HA 0.084 nan 4.550 nan 0.000 0.337 283 Y C -1.405 174.516 175.900 0.034 0.000 0.966 283 Y CA -1.196 56.766 58.100 -0.230 0.000 1.136 283 Y CB 2.682 40.825 38.460 -0.529 0.000 1.170 283 Y HN 0.724 9.019 8.280 0.210 0.111 0.470 284 K N 4.454 125.012 120.400 0.262 0.000 2.183 284 K HA 0.682 nan 4.320 nan 0.000 0.274 284 K C -1.439 175.342 176.600 0.302 0.000 1.009 284 K CA -1.223 55.206 56.287 0.238 0.000 0.888 284 K CB 1.902 34.495 32.500 0.155 0.000 1.078 284 K HN 0.315 8.762 8.250 0.329 0.000 0.459 285 L N 7.533 128.936 121.223 0.301 0.000 2.342 285 L HA 0.547 nan 4.340 nan 0.000 0.276 285 L C -1.272 175.828 176.870 0.382 0.000 0.997 285 L CA -1.473 53.572 54.840 0.341 0.000 0.838 285 L CB 1.488 43.818 42.059 0.451 0.000 1.224 285 L HN 0.960 9.360 8.230 0.284 0.000 0.416 286 S N 4.212 120.029 115.700 0.196 0.000 2.632 286 S HA 0.478 nan 4.470 nan 0.000 0.267 286 S C -0.717 173.759 174.600 -0.207 0.000 1.276 286 S CA -2.299 55.952 58.200 0.085 0.000 0.998 286 S CB 0.232 63.441 63.200 0.015 0.000 0.953 286 S HN 0.250 8.914 8.310 0.126 -0.278 0.547 287 P HA -0.185 nan 4.420 nan 0.000 0.216 287 P C 1.176 178.125 177.300 -0.584 0.000 1.150 287 P CA 2.827 65.364 63.100 -0.938 0.000 0.843 287 P CB -0.023 31.428 31.700 -0.414 0.000 0.787 288 E N -3.003 117.027 120.200 -0.284 0.000 2.204 288 E HA -0.212 nan 4.350 nan 0.000 0.194 288 E C 2.042 178.562 176.600 -0.133 0.000 0.989 288 E CA 2.997 59.298 56.400 -0.165 0.000 0.824 288 E CB -0.917 28.725 29.700 -0.097 0.000 0.756 288 E HN 0.483 8.687 8.360 -0.223 0.022 0.477 289 D N -1.072 119.252 120.400 -0.127 0.000 2.183 289 D HA -0.035 nan 4.640 nan 0.000 0.205 289 D C 1.135 177.457 176.300 0.038 0.000 0.962 289 D CA 2.609 56.588 54.000 -0.035 0.000 0.849 289 D CB 0.852 41.660 40.800 0.013 0.000 0.978 289 D HN -0.120 8.010 8.370 -0.169 0.138 0.488 290 Y N -5.183 115.150 120.300 0.055 0.000 2.583 290 Y HA 0.222 nan 4.550 nan 0.000 0.294 290 Y C -2.409 173.533 175.900 0.071 0.000 1.170 290 Y CA -2.330 55.806 58.100 0.059 0.000 1.265 290 Y CB -1.203 37.364 38.460 0.179 0.000 1.119 290 Y HN -0.665 7.478 8.280 -0.229 0.000 0.522 291 T N -2.860 111.714 114.554 0.034 0.000 2.907 291 T HA 0.575 nan 4.350 nan 0.000 0.292 291 T C -1.215 173.503 174.700 0.030 0.000 1.043 291 T CA -2.119 60.019 62.100 0.062 0.000 1.003 291 T CB 3.134 72.000 68.868 -0.003 0.000 1.084 291 T HN -0.985 7.173 8.240 -0.046 0.054 0.483 292 L N 0.338 121.587 121.223 0.043 0.000 2.370 292 L HA 0.532 nan 4.340 nan 0.000 0.266 292 L C -1.028 175.856 176.870 0.023 0.000 1.002 292 L CA -1.074 53.782 54.840 0.025 0.000 0.818 292 L CB 4.018 46.094 42.059 0.028 0.000 1.325 292 L HN 0.659 8.928 8.230 0.065 0.000 0.418 293 K N 2.965 123.373 120.400 0.013 0.000 2.185 293 K HA 0.653 nan 4.320 nan 0.000 0.269 293 K C -1.467 175.141 176.600 0.013 0.000 0.987 293 K CA -0.652 55.642 56.287 0.013 0.000 0.865 293 K CB 0.930 33.434 32.500 0.006 0.000 1.090 293 K HN -0.113 8.143 8.250 0.008 0.000 0.450 294 V N 0.547 120.470 119.914 0.014 0.000 2.876 294 V HA 0.512 nan 4.120 nan 0.000 0.312 294 V C -1.725 174.375 176.094 0.010 0.000 1.085 294 V CA -2.483 59.824 62.300 0.012 0.000 0.945 294 V CB 3.807 35.639 31.823 0.015 0.000 1.017 294 V HN 0.787 8.986 8.190 0.016 0.000 0.428 295 S N 2.778 118.482 115.700 0.007 0.000 2.433 295 S HA 0.536 nan 4.470 nan 0.000 0.310 295 S C -1.091 173.511 174.600 0.003 0.000 1.097 295 S CA -0.145 58.058 58.200 0.005 0.000 1.103 295 S CB 1.020 64.223 63.200 0.004 0.000 0.992 295 S HN 0.095 8.409 8.310 0.007 0.000 0.469 296 Q N 5.512 125.314 119.800 0.003 0.000 2.333 296 Q HA 0.206 nan 4.340 nan 0.000 0.268 296 Q C -0.882 175.119 176.000 0.001 0.000 1.007 296 Q CA -0.887 54.917 55.803 0.001 0.000 0.810 296 Q CB 2.602 31.340 28.738 0.000 0.000 1.264 296 Q HN 0.365 8.637 8.270 0.004 0.000 0.452 297 A N 5.820 128.640 122.820 -0.001 0.000 5.581 297 A HA -0.335 nan 4.320 nan 0.000 0.286 297 A C -0.672 176.912 177.584 0.001 0.000 2.048 297 A CA 1.740 53.777 52.037 -0.000 0.000 0.715 297 A CB -1.382 17.618 19.000 -0.000 0.000 1.192 297 A HN 0.616 8.765 8.150 -0.001 0.000 0.364 298 G N -0.048 108.753 108.800 0.001 0.000 3.518 298 G HA2 -0.010 nan 3.960 nan 0.000 0.273 298 G HA3 -0.010 nan 3.960 nan 0.000 0.273 298 G C -1.403 173.499 174.900 0.003 0.000 1.199 298 G CA -0.322 44.779 45.100 0.002 0.000 0.899 298 G HN 0.365 8.656 8.290 0.001 0.000 0.533 299 K N 1.486 121.888 120.400 0.003 0.000 2.244 299 K HA 0.341 nan 4.320 nan 0.000 0.260 299 K C -1.117 175.487 176.600 0.005 0.000 0.951 299 K CA -1.397 54.893 56.287 0.004 0.000 0.826 299 K CB 2.127 34.629 32.500 0.004 0.000 1.108 299 K HN -0.530 7.535 8.250 0.003 0.187 0.433 300 T N 1.468 116.025 114.554 0.006 0.000 2.837 300 T HA 0.684 nan 4.350 nan 0.000 0.285 300 T C -0.343 174.363 174.700 0.010 0.000 0.984 300 T CA -1.088 61.017 62.100 0.008 0.000 1.049 300 T CB 0.663 69.535 68.868 0.007 0.000 0.947 300 T HN 0.240 8.483 8.240 0.006 0.000 0.472 301 L N 1.619 122.850 121.223 0.013 0.000 2.309 301 L HA 0.643 nan 4.340 nan 0.000 0.261 301 L C -0.990 175.895 176.870 0.024 0.000 1.021 301 L CA -1.283 53.568 54.840 0.019 0.000 0.823 301 L CB 4.779 46.849 42.059 0.019 0.000 1.366 301 L HN 0.735 8.973 8.230 0.013 0.000 0.423 302 c N 0.410 119.029 118.600 0.032 0.000 2.293 302 c HA 0.654 nan 4.570 nan 0.000 0.323 302 c C -1.443 172.685 174.090 0.063 0.000 1.240 302 c CA -0.618 55.735 56.329 0.040 0.000 1.497 302 c CB -0.243 42.288 42.510 0.035 0.000 2.171 302 c HN 0.608 8.859 8.230 0.034 0.000 0.465 303 L N 5.517 126.781 121.223 0.069 0.000 2.326 303 L HA 0.476 nan 4.340 nan 0.000 0.278 303 L C -1.906 175.045 176.870 0.136 0.000 1.092 303 L CA -1.135 53.762 54.840 0.095 0.000 0.810 303 L CB 2.348 44.452 42.059 0.074 0.000 1.153 303 L HN 1.001 9.264 8.230 0.055 0.000 0.439 304 S N 4.553 120.367 115.700 0.190 0.000 2.564 304 S HA 0.116 nan 4.470 nan 0.000 0.278 304 S C 1.269 176.019 174.600 0.250 0.000 1.333 304 S CA 0.051 58.411 58.200 0.267 0.000 1.048 304 S CB 1.110 64.478 63.200 0.279 0.000 0.900 304 S HN 0.382 8.808 8.310 0.193 0.000 0.505 305 G N 4.137 113.112 108.800 0.293 0.000 2.848 305 G HA2 0.136 nan 3.960 nan 0.000 0.208 305 G HA3 0.136 nan 3.960 nan 0.000 0.208 305 G C -1.382 173.469 174.900 -0.082 0.000 1.152 305 G CA 0.078 45.235 45.100 0.095 0.000 0.789 305 G HN 0.387 8.950 8.290 0.454 0.000 0.531 306 F N -0.295 119.692 119.950 0.061 0.000 2.458 306 F HA 0.613 nan 4.527 nan 0.000 0.336 306 F C -2.089 173.735 175.800 0.040 0.000 1.114 306 F CA -1.233 56.777 58.000 0.015 0.000 0.987 306 F CB 2.341 41.309 39.000 -0.053 0.000 1.130 306 F HN -1.023 7.467 8.300 0.435 0.070 0.458 307 M N 2.951 122.650 119.600 0.165 0.000 2.364 307 M HA 0.459 nan 4.480 nan 0.000 0.334 307 M C -1.765 174.589 176.300 0.090 0.000 1.107 307 M CA -1.510 53.874 55.300 0.140 0.000 0.988 307 M CB 4.741 37.380 32.600 0.065 0.000 1.673 307 M HN 0.147 8.498 8.290 0.101 0.000 0.441 308 G N 3.703 112.576 108.800 0.121 0.000 2.320 308 G HA2 0.415 nan 3.960 nan 0.000 0.300 308 G HA3 0.415 nan 3.960 nan 0.000 0.300 308 G C -2.221 172.668 174.900 -0.017 0.000 1.126 308 G CA -0.660 44.458 45.100 0.030 0.000 0.896 308 G HN 0.234 8.525 8.290 0.211 0.125 0.436 309 M N 5.175 124.727 119.600 -0.080 0.000 2.365 309 M HA 0.186 nan 4.480 nan 0.000 0.288 309 M C -2.472 173.762 176.300 -0.110 0.000 1.152 309 M CA -0.706 54.551 55.300 -0.073 0.000 0.948 309 M CB 4.263 36.828 32.600 -0.059 0.000 1.729 309 M HN 0.525 8.733 8.290 -0.136 0.000 0.487 310 D N 5.308 125.658 120.400 -0.084 0.000 2.274 310 D HA 0.264 nan 4.640 nan 0.000 0.239 310 D C -1.091 175.170 176.300 -0.066 0.000 1.104 310 D CA -0.215 53.733 54.000 -0.087 0.000 0.840 310 D CB 0.601 41.363 40.800 -0.063 0.000 1.100 310 D HN 0.165 8.498 8.370 -0.061 0.000 0.477 311 I N 5.131 125.657 120.570 -0.073 0.000 2.312 311 I HA 0.161 nan 4.170 nan 0.000 0.291 311 I C -1.557 174.545 176.117 -0.025 0.000 1.031 311 I CA -3.008 58.263 61.300 -0.048 0.000 1.293 311 I CB 0.559 38.520 38.000 -0.065 0.000 1.403 311 I HN 0.048 8.199 8.210 -0.099 0.000 0.484 312 P HA 0.109 nan 4.420 nan 0.000 0.264 312 P C -1.910 175.399 177.300 0.015 0.000 1.193 312 P CA -1.662 61.439 63.100 0.002 0.000 0.763 312 P CB -0.449 31.255 31.700 0.007 0.000 0.810 313 P HA 0.021 nan 4.420 nan 0.000 0.260 313 P C -1.401 175.914 177.300 0.025 0.000 1.185 313 P CA -0.282 62.833 63.100 0.024 0.000 0.763 313 P CB -0.787 30.924 31.700 0.020 0.000 0.776 314 P HA 0.033 nan 4.420 nan 0.000 0.217 314 P C -0.200 177.135 177.300 0.057 0.000 1.154 314 P CA 0.960 64.084 63.100 0.039 0.000 0.841 314 P CB 1.075 32.796 31.700 0.035 0.000 0.790 315 S N -0.209 115.539 115.700 0.079 0.000 2.345 315 S HA -0.138 nan 4.470 nan 0.000 0.219 315 S C 1.282 175.931 174.600 0.083 0.000 1.031 315 S CA 0.772 59.048 58.200 0.127 0.000 0.984 315 S CB 0.371 63.680 63.200 0.182 0.000 0.874 315 S HN -0.396 7.956 8.310 0.071 0.000 0.451 316 G N 2.408 111.233 108.800 0.042 0.000 2.563 316 G HA2 0.171 nan 3.960 nan 0.000 0.283 316 G HA3 0.171 nan 3.960 nan 0.000 0.283 316 G C -2.847 172.069 174.900 0.027 0.000 1.309 316 G CA -2.045 43.064 45.100 0.015 0.000 1.022 316 G HN -0.539 7.678 8.290 0.041 0.098 0.501 317 P HA 0.053 nan 4.420 nan 0.000 0.276 317 P C -1.804 175.511 177.300 0.025 0.000 1.243 317 P CA 0.431 63.533 63.100 0.004 0.000 0.768 317 P CB 0.435 32.142 31.700 0.010 0.000 0.856 318 L N 2.015 123.227 121.223 -0.018 0.000 2.409 318 L HA 0.592 nan 4.340 nan 0.000 0.262 318 L C -0.607 176.254 176.870 -0.015 0.000 0.992 318 L CA -1.081 53.776 54.840 0.029 0.000 0.817 318 L CB 3.873 45.911 42.059 -0.034 0.000 1.350 318 L HN -0.249 7.936 8.230 -0.075 0.000 0.411 319 W N -0.064 121.196 121.300 -0.067 0.000 2.359 319 W HA 0.437 nan 4.660 nan 0.000 0.344 319 W C -0.779 175.684 176.519 -0.094 0.000 1.170 319 W CA -0.663 56.640 57.345 -0.070 0.000 1.296 319 W CB 2.116 31.527 29.460 -0.081 0.000 1.197 319 W HN 0.214 8.622 8.180 0.381 0.000 0.618 320 I N -0.151 120.484 120.570 0.108 0.000 2.466 320 I HA 0.497 nan 4.170 nan 0.000 0.289 320 I C -1.206 174.915 176.117 0.007 0.000 1.026 320 I CA -0.763 60.546 61.300 0.015 0.000 1.078 320 I CB 2.653 40.630 38.000 -0.039 0.000 1.249 320 I HN 0.659 8.947 8.210 0.131 0.000 0.429 321 L N 7.184 128.390 121.223 -0.028 0.000 2.314 321 L HA 0.463 nan 4.340 nan 0.000 0.275 321 L C -0.471 176.404 176.870 0.008 0.000 1.068 321 L CA -1.317 53.477 54.840 -0.077 0.000 0.894 321 L CB -1.300 40.601 42.059 -0.264 0.000 1.275 321 L HN 0.773 8.995 8.230 -0.012 0.000 0.432 322 G N 2.163 110.964 108.800 0.001 0.000 2.509 322 G HA2 0.231 nan 3.960 nan 0.000 0.269 322 G HA3 0.231 nan 3.960 nan 0.000 0.269 322 G C 0.187 175.102 174.900 0.025 0.000 1.416 322 G CA -1.053 44.046 45.100 -0.001 0.000 1.052 322 G HN -0.283 7.993 8.290 -0.024 0.000 0.542 323 D N 0.698 121.091 120.400 -0.012 0.000 2.221 323 D HA -0.276 nan 4.640 nan 0.000 0.204 323 D C 2.810 179.109 176.300 -0.002 0.000 0.982 323 D CA 2.922 56.910 54.000 -0.020 0.000 0.857 323 D CB -0.358 40.416 40.800 -0.043 0.000 0.934 323 D HN 0.083 8.436 8.370 -0.029 0.000 0.475 324 V N -0.044 119.871 119.914 0.003 0.000 2.287 324 V HA -0.406 nan 4.120 nan 0.000 0.248 324 V C 1.775 177.906 176.094 0.062 0.000 1.053 324 V CA 4.020 66.325 62.300 0.008 0.000 1.027 324 V CB -0.574 31.224 31.823 -0.042 0.000 0.646 324 V HN -0.340 7.828 8.190 -0.014 0.013 0.447 325 F N 0.085 120.008 119.950 -0.046 0.000 2.098 325 F HA -0.343 nan 4.527 nan 0.000 0.294 325 F C 1.436 177.263 175.800 0.045 0.000 1.107 325 F CA 3.414 61.415 58.000 0.001 0.000 1.234 325 F CB 0.852 39.810 39.000 -0.069 0.000 1.002 325 F HN -0.662 7.754 8.300 0.194 0.000 0.472 326 I N -2.605 118.054 120.570 0.148 0.000 2.423 326 I HA -0.562 nan 4.170 nan 0.000 0.254 326 I C 2.086 178.184 176.117 -0.032 0.000 1.151 326 I CA 3.340 64.683 61.300 0.071 0.000 1.421 326 I CB -0.464 37.570 38.000 0.058 0.000 1.079 326 I HN -0.637 7.704 8.210 0.219 0.000 0.431 327 G N -2.331 106.428 108.800 -0.068 0.000 2.443 327 G HA2 -0.253 nan 3.960 nan 0.000 0.219 327 G HA3 -0.253 nan 3.960 nan 0.000 0.219 327 G C 0.172 174.989 174.900 -0.140 0.000 1.131 327 G CA 1.311 46.347 45.100 -0.106 0.000 0.775 327 G HN 0.067 8.308 8.290 -0.039 0.026 0.547 328 R N -0.757 119.595 120.500 -0.247 0.000 2.225 328 R HA 0.075 nan 4.340 nan 0.000 0.194 328 R C -0.817 175.027 176.300 -0.760 0.000 0.957 328 R CA -0.440 55.381 56.100 -0.464 0.000 1.042 328 R CB 1.929 31.911 30.300 -0.530 0.000 1.004 328 R HN -0.351 7.637 8.270 -0.237 0.140 0.509 329 Y N -1.858 118.273 120.300 -0.281 0.000 2.338 329 Y HA 0.318 nan 4.550 nan 0.000 0.328 329 Y C -1.329 174.623 175.900 0.087 0.000 0.965 329 Y CA -2.156 55.857 58.100 -0.145 0.000 1.208 329 Y CB 0.659 38.849 38.460 -0.451 0.000 1.132 329 Y HN -0.155 7.914 8.280 -0.352 0.000 0.469 330 Y N 7.386 127.789 120.300 0.171 0.000 2.805 330 Y HA -0.259 nan 4.550 nan 0.000 0.331 330 Y C -1.372 174.600 175.900 0.121 0.000 1.241 330 Y CA 1.913 60.120 58.100 0.179 0.000 1.546 330 Y CB 0.268 38.855 38.460 0.212 0.000 1.248 330 Y HN 0.043 8.555 8.280 0.387 0.000 0.559 331 T N 8.897 123.293 114.554 -0.265 0.000 2.823 331 T HA 0.469 nan 4.350 nan 0.000 0.279 331 T C -1.828 172.472 174.700 -0.666 0.000 0.998 331 T CA -0.392 61.454 62.100 -0.423 0.000 0.994 331 T CB 1.851 70.508 68.868 -0.350 0.000 0.960 331 T HN -0.254 7.782 8.240 -0.340 0.000 0.448 332 V N 5.032 124.502 119.914 -0.741 0.000 2.448 332 V HA 0.806 nan 4.120 nan 0.000 0.295 332 V C -1.476 174.114 176.094 -0.840 0.000 1.025 332 V CA -1.270 60.689 62.300 -0.567 0.000 0.859 332 V CB 1.793 33.455 31.823 -0.268 0.000 0.988 332 V HN 0.851 8.554 8.190 -0.812 0.000 0.431 333 F N 6.599 126.062 119.950 -0.811 0.000 2.426 333 F HA 0.543 nan 4.527 nan 0.000 0.348 333 F C -1.835 173.473 175.800 -0.821 0.000 1.124 333 F CA -1.517 55.782 58.000 -1.169 0.000 1.008 333 F CB 2.503 40.180 39.000 -2.204 0.000 1.139 333 F HN 0.920 8.820 8.300 -0.667 0.000 0.452 334 D N 3.645 123.969 120.400 -0.128 0.000 2.453 334 D HA 0.408 nan 4.640 nan 0.000 0.238 334 D C 0.275 176.757 176.300 0.303 0.000 1.088 334 D CA -2.088 51.949 54.000 0.062 0.000 0.854 334 D CB 1.792 42.615 40.800 0.038 0.000 1.076 334 D HN 0.548 8.926 8.370 0.014 0.000 0.533 335 R N 5.275 125.980 120.500 0.341 0.000 2.093 335 R HA -0.097 nan 4.340 nan 0.000 0.224 335 R C 1.573 178.032 176.300 0.265 0.000 1.101 335 R CA 1.867 58.204 56.100 0.396 0.000 0.979 335 R CB -0.126 30.478 30.300 0.505 0.000 0.877 335 R HN 0.372 8.808 8.270 0.277 0.000 0.441 336 D N -1.086 119.437 120.400 0.205 0.000 2.149 336 D HA -0.122 nan 4.640 nan 0.000 0.198 336 D C 1.006 177.365 176.300 0.098 0.000 0.990 336 D CA 2.508 56.587 54.000 0.132 0.000 0.839 336 D CB 0.054 40.911 40.800 0.096 0.000 0.948 336 D HN -0.570 7.976 8.370 0.219 -0.044 0.460 337 N N -4.045 114.709 118.700 0.089 0.000 2.250 337 N HA 0.080 nan 4.740 nan 0.000 0.190 337 N C -1.003 174.564 175.510 0.096 0.000 1.116 337 N CA 0.050 53.131 53.050 0.053 0.000 0.881 337 N CB 1.591 40.062 38.487 -0.026 0.000 1.006 337 N HN -0.596 8.094 8.380 0.105 -0.247 0.491 338 N N -1.770 117.039 118.700 0.183 0.000 2.648 338 N HA -0.395 nan 4.740 nan 0.000 0.265 338 N C -1.979 173.663 175.510 0.219 0.000 1.100 338 N CA 1.446 54.641 53.050 0.241 0.000 0.715 338 N CB -1.525 37.053 38.487 0.151 0.000 0.881 338 N HN -0.106 8.300 8.380 0.215 0.103 0.548 339 R N -2.503 118.174 120.500 0.294 0.000 2.604 339 R HA 0.703 nan 4.340 nan 0.000 0.270 339 R C -2.795 173.624 176.300 0.199 0.000 1.052 339 R CA -0.432 55.789 56.100 0.201 0.000 0.902 339 R CB 4.333 34.681 30.300 0.080 0.000 1.233 339 R HN -0.340 8.181 8.270 0.418 0.000 0.455 340 V N 3.559 123.511 119.914 0.064 0.000 2.581 340 V HA 0.785 nan 4.120 nan 0.000 0.303 340 V C -1.736 174.117 176.094 -0.401 0.000 1.041 340 V CA -2.046 60.082 62.300 -0.286 0.000 0.907 340 V CB 3.200 34.820 31.823 -0.338 0.000 0.994 340 V HN 0.780 9.018 8.190 0.079 0.000 0.442 341 G N 3.371 111.774 108.800 -0.661 0.000 2.617 341 G HA2 0.889 nan 3.960 nan 0.000 0.306 341 G HA3 0.889 nan 3.960 nan 0.000 0.306 341 G C -2.874 171.524 174.900 -0.836 0.000 1.360 341 G CA -1.097 43.545 45.100 -0.762 0.000 0.983 341 G HN 0.502 8.307 8.290 -0.808 0.000 0.496 342 F N 2.140 121.917 119.950 -0.288 0.000 2.522 342 F HA 0.887 nan 4.527 nan 0.000 0.324 342 F C -2.000 173.781 175.800 -0.031 0.000 1.077 342 F CA -2.231 55.700 58.000 -0.114 0.000 0.944 342 F CB 4.119 43.068 39.000 -0.086 0.000 1.175 342 F HN 0.915 9.047 8.300 -0.281 0.000 0.468 343 A N 0.433 123.428 122.820 0.291 0.000 2.556 343 A HA 0.606 nan 4.320 nan 0.000 0.294 343 A C -2.614 175.207 177.584 0.395 0.000 1.091 343 A CA -1.606 50.574 52.037 0.237 0.000 0.704 343 A CB 3.506 22.505 19.000 -0.001 0.000 1.300 343 A HN 0.319 8.696 8.150 0.378 0.000 0.406 344 E N 0.012 120.411 120.200 0.331 0.000 2.384 344 E HA -0.012 nan 4.350 nan 0.000 0.266 344 E C -0.640 176.029 176.600 0.116 0.000 1.012 344 E CA -0.687 55.797 56.400 0.140 0.000 0.901 344 E CB 1.372 31.116 29.700 0.072 0.000 0.967 344 E HN 0.276 8.802 8.360 0.277 0.000 0.435 345 A N 5.047 127.883 122.820 0.026 0.000 2.386 345 A HA 0.232 nan 4.320 nan 0.000 0.248 345 A C -1.528 176.117 177.584 0.101 0.000 1.082 345 A CA 0.145 52.278 52.037 0.161 0.000 0.789 345 A CB 0.782 19.890 19.000 0.180 0.000 1.025 345 A HN 0.165 8.202 8.150 -0.189 0.000 0.490 346 A N 0.000 122.896 122.820 0.126 0.000 2.254 346 A HA 0.000 nan 4.320 nan 0.000 0.244 346 A CA 0.000 52.070 52.037 0.055 0.000 0.836 346 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 346 A HN 0.000 8.192 8.150 0.188 0.071 0.486