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 1ybo_1_B DATA FIRST_RESID 109 DATA SEQUENCE AMDPREVILC KDQDGKIGLR LKSIDNGIFV QLVQANSPAS LVGLRFGDQV DATA SEQUENCE LQINGENCAG WSSDKAHKVL KQAFGEKITM TIRDRPFERT ITMHKDSTGH DATA SEQUENCE VGFIFKNGKI TSIVKDSSAA RNGLLTEHNI CEINGQNVIG LKDSQIADIL DATA SEQUENCE STSGTVVTIT IMPA 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 109 A HA 0.000 nan 4.320 nan 0.000 0.244 109 A C 0.000 177.564 177.584 -0.033 0.000 1.274 109 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 109 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 110 M N 2.622 122.199 119.600 -0.038 0.000 2.134 110 M HA 0.362 4.843 4.480 0.000 0.000 0.310 110 M C -1.818 174.461 176.300 -0.035 0.000 0.966 110 M CA -0.678 54.602 55.300 -0.033 0.000 0.922 110 M CB 1.599 34.178 32.600 -0.034 0.000 1.537 110 M HN 0.146 nan 8.290 nan 0.000 0.424 111 D N 4.914 125.296 120.400 -0.029 0.000 2.351 111 D HA 0.320 4.960 4.640 0.000 0.000 0.251 111 D C -2.096 174.185 176.300 -0.031 0.000 1.137 111 D CA -0.824 53.158 54.000 -0.030 0.000 0.879 111 D CB 0.609 41.395 40.800 -0.023 0.000 1.181 111 D HN 0.266 nan 8.370 nan 0.000 0.448 112 P HA 0.175 nan 4.420 nan 0.000 0.271 112 P C -0.149 177.133 177.300 -0.030 0.000 1.218 112 P CA -0.275 62.801 63.100 -0.040 0.000 0.780 112 P CB 0.652 32.323 31.700 -0.049 0.000 0.901 113 R N 0.151 120.635 120.500 -0.028 0.000 2.807 113 R HA 0.557 4.897 4.340 0.000 0.000 0.276 113 R C -0.844 175.444 176.300 -0.020 0.000 0.979 113 R CA -0.927 55.161 56.100 -0.019 0.000 0.928 113 R CB 1.703 31.995 30.300 -0.013 0.000 1.191 113 R HN 0.357 nan 8.270 nan 0.000 0.471 114 E N 2.100 122.292 120.200 -0.014 0.000 2.227 114 E HA 0.305 4.655 4.350 0.000 0.000 0.282 114 E C -0.605 175.993 176.600 -0.004 0.000 1.015 114 E CA -0.944 55.450 56.400 -0.011 0.000 0.823 114 E CB 1.641 31.336 29.700 -0.008 0.000 1.081 114 E HN 0.495 nan 8.360 nan 0.000 0.396 115 V N 2.123 122.036 119.914 -0.002 0.000 2.815 115 V HA 0.664 4.784 4.120 0.000 0.000 0.314 115 V C -0.393 175.706 176.094 0.009 0.000 1.064 115 V CA -0.795 61.508 62.300 0.005 0.000 0.952 115 V CB 1.503 33.331 31.823 0.008 0.000 1.020 115 V HN 0.588 nan 8.190 nan 0.000 0.439 116 I N 4.123 124.700 120.570 0.012 0.000 2.439 116 I HA 0.605 4.775 4.170 0.000 0.000 0.285 116 I C -1.231 174.897 176.117 0.017 0.000 1.021 116 I CA -0.377 60.932 61.300 0.015 0.000 1.091 116 I CB 1.768 39.776 38.000 0.014 0.000 1.242 116 I HN 0.469 nan 8.210 nan 0.000 0.439 117 L N 5.732 126.967 121.223 0.020 0.000 2.401 117 L HA 0.568 4.909 4.340 0.000 0.000 0.266 117 L C -0.771 176.112 176.870 0.021 0.000 0.991 117 L CA -0.279 54.574 54.840 0.021 0.000 0.818 117 L CB 2.041 44.115 42.059 0.024 0.000 1.321 117 L HN 0.556 nan 8.230 nan 0.000 0.413 118 C N 1.409 120.721 119.300 0.020 0.000 2.330 118 C HA 0.437 4.898 4.460 0.000 0.000 0.344 118 C C 0.558 175.558 174.990 0.017 0.000 1.273 118 C CA -1.125 57.904 59.018 0.019 0.000 1.879 118 C CB 0.548 28.298 27.740 0.017 0.000 2.376 118 C HN 0.691 nan 8.230 nan 0.000 0.534 119 K N 2.144 122.553 120.400 0.016 0.000 2.319 119 K HA 0.208 4.528 4.320 0.000 0.000 0.265 119 K C 0.381 176.987 176.600 0.010 0.000 1.000 119 K CA 0.030 56.324 56.287 0.012 0.000 0.943 119 K CB 0.520 33.026 32.500 0.009 0.000 0.950 119 K HN 0.795 nan 8.250 nan 0.000 0.485 120 D N 0.179 120.583 120.400 0.007 0.000 2.440 120 D HA -0.081 4.560 4.640 0.000 0.000 0.269 120 D C 0.847 177.149 176.300 0.003 0.000 1.249 120 D CA -0.053 53.950 54.000 0.005 0.000 1.055 120 D CB 0.403 41.206 40.800 0.004 0.000 1.104 120 D HN 0.522 nan 8.370 nan 0.000 0.561 121 Q N -1.295 118.507 119.800 0.002 0.000 2.224 121 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 121 Q C 0.273 176.272 176.000 -0.002 0.000 0.970 121 Q CA 1.136 56.941 55.803 0.002 0.000 0.865 121 Q CB 0.047 28.786 28.738 0.002 0.000 0.922 121 Q HN 0.415 nan 8.270 nan 0.000 0.445 122 D N -1.122 119.275 120.400 -0.005 0.000 2.336 122 D HA 0.094 4.734 4.640 0.000 0.000 0.229 122 D C 0.936 177.228 176.300 -0.013 0.000 1.061 122 D CA 0.850 54.844 54.000 -0.010 0.000 0.875 122 D CB 0.308 41.100 40.800 -0.013 0.000 0.904 122 D HN 0.467 nan 8.370 nan 0.000 0.525 123 G N 0.795 109.589 108.800 -0.009 0.000 2.212 123 G HA2 -0.325 3.635 3.960 0.000 0.000 0.266 123 G HA3 -0.325 3.635 3.960 0.000 0.000 0.266 123 G C 0.456 175.352 174.900 -0.007 0.000 0.978 123 G CA 0.128 45.221 45.100 -0.012 0.000 0.632 123 G HN 0.336 nan 8.290 nan 0.000 0.537 124 K N 0.230 120.627 120.400 -0.005 0.000 2.202 124 K HA 0.552 4.872 4.320 0.000 0.000 0.264 124 K C 1.511 178.118 176.600 0.010 0.000 1.010 124 K CA 0.211 56.498 56.287 0.000 0.000 0.940 124 K CB 1.094 33.589 32.500 -0.008 0.000 0.983 124 K HN 0.496 nan 8.250 nan 0.000 0.475 125 I N -2.603 117.979 120.570 0.020 0.000 4.154 125 I HA 0.275 4.445 4.170 0.000 0.000 0.334 125 I C 0.594 176.728 176.117 0.029 0.000 1.371 125 I CA -0.271 61.045 61.300 0.026 0.000 1.110 125 I CB 0.683 38.704 38.000 0.034 0.000 1.085 125 I HN 0.772 nan 8.210 nan 0.000 0.398 126 G N 2.508 111.324 108.800 0.027 0.000 2.255 126 G HA2 -0.147 3.813 3.960 0.000 0.000 0.239 126 G HA3 -0.147 3.813 3.960 0.000 0.000 0.239 126 G C -0.893 174.033 174.900 0.044 0.000 1.083 126 G CA -0.016 45.101 45.100 0.027 0.000 0.826 126 G HN 0.294 nan 8.290 nan 0.000 0.493 127 L N -0.511 120.746 121.223 0.056 0.000 2.436 127 L HA 0.861 5.202 4.340 0.000 0.000 0.268 127 L C -0.093 176.864 176.870 0.145 0.000 0.974 127 L CA -1.209 53.690 54.840 0.098 0.000 0.826 127 L CB 1.955 44.079 42.059 0.109 0.000 1.291 127 L HN 0.301 nan 8.230 nan 0.000 0.406 128 R N 3.614 124.227 120.500 0.188 0.000 2.562 128 R HA 0.843 5.183 4.340 0.000 0.000 0.298 128 R C -1.542 174.952 176.300 0.325 0.000 0.961 128 R CA -0.533 55.746 56.100 0.299 0.000 0.881 128 R CB 1.335 31.731 30.300 0.160 0.000 1.159 128 R HN 0.645 nan 8.270 nan 0.000 0.450 129 L N 2.549 123.999 121.223 0.377 0.000 2.341 129 L HA 0.615 4.955 4.340 0.000 0.000 0.267 129 L C -0.523 176.395 176.870 0.079 0.000 1.009 129 L CA -0.922 53.971 54.840 0.088 0.000 0.819 129 L CB 2.132 44.101 42.059 -0.151 0.000 1.323 129 L HN 0.480 nan 8.230 nan 0.000 0.425 130 K N 0.803 121.269 120.400 0.109 0.000 2.468 130 K HA 0.374 4.694 4.320 0.000 0.000 0.252 130 K C -1.198 175.506 176.600 0.173 0.000 0.932 130 K CA -0.427 55.935 56.287 0.125 0.000 0.794 130 K CB 2.361 34.938 32.500 0.128 0.000 1.241 130 K HN 0.513 nan 8.250 nan 0.000 0.428 131 S N 4.377 120.156 115.700 0.132 0.000 2.448 131 S HA 0.429 4.899 4.470 0.000 0.000 0.279 131 S C -0.419 174.266 174.600 0.141 0.000 1.195 131 S CA -0.480 57.811 58.200 0.151 0.000 1.051 131 S CB -0.146 63.117 63.200 0.106 0.000 0.948 131 S HN 0.422 nan 8.310 nan 0.000 0.493 132 I N 4.141 124.845 120.570 0.222 0.000 2.468 132 I HA 0.301 4.471 4.170 0.000 0.000 0.285 132 I C -0.614 175.606 176.117 0.173 0.000 1.039 132 I CA -0.629 60.713 61.300 0.070 0.000 1.074 132 I CB 1.809 39.648 38.000 -0.268 0.000 1.228 132 I HN 0.521 nan 8.210 nan 0.000 0.436 133 D N 4.912 125.367 120.400 0.091 0.000 2.723 133 D HA -0.223 4.417 4.640 0.000 0.000 0.236 133 D C 0.201 176.573 176.300 0.120 0.000 1.138 133 D CA 0.839 54.897 54.000 0.098 0.000 0.676 133 D CB -0.995 39.874 40.800 0.115 0.000 1.069 133 D HN 0.835 nan 8.370 nan 0.000 0.430 134 N N -2.139 116.625 118.700 0.106 0.000 2.782 134 N HA -0.173 4.568 4.740 0.000 0.000 0.251 134 N C 0.630 176.165 175.510 0.043 0.000 1.101 134 N CA 1.560 54.653 53.050 0.071 0.000 0.764 134 N CB -1.131 37.382 38.487 0.044 0.000 1.122 134 N HN 0.602 nan 8.380 nan 0.000 0.561 135 G N -0.524 108.345 108.800 0.114 0.000 2.735 135 G HA2 0.766 4.726 3.960 0.000 0.000 0.301 135 G HA3 0.766 4.726 3.960 0.000 0.000 0.301 135 G C -0.471 174.422 174.900 -0.013 0.000 1.279 135 G CA -0.434 44.656 45.100 -0.017 0.000 1.019 135 G HN 0.093 nan 8.290 nan 0.000 0.497 136 I N 0.312 120.676 120.570 -0.343 0.000 2.436 136 I HA 0.493 4.663 4.170 0.000 0.000 0.289 136 I C -1.247 174.504 176.117 -0.611 0.000 1.010 136 I CA -0.497 60.659 61.300 -0.240 0.000 1.098 136 I CB 1.496 39.407 38.000 -0.149 0.000 1.266 136 I HN 0.232 nan 8.210 nan 0.000 0.434 137 F N 4.599 124.531 119.950 -0.030 0.000 2.577 137 F HA 0.473 5.000 4.527 0.000 0.000 0.318 137 F C 0.286 176.069 175.800 -0.029 0.000 1.065 137 F CA -1.074 56.898 58.000 -0.046 0.000 0.929 137 F CB 1.530 40.477 39.000 -0.089 0.000 1.237 137 F HN -0.043 nan 8.300 nan 0.000 0.468 138 V N 2.262 122.256 119.914 0.132 0.000 2.521 138 V HA 0.041 4.161 4.120 0.000 0.000 0.286 138 V C 0.484 176.673 176.094 0.159 0.000 1.034 138 V CA 0.251 62.625 62.300 0.123 0.000 1.045 138 V CB 1.137 33.020 31.823 0.100 0.000 0.974 138 V HN 0.854 nan 8.190 nan 0.000 0.480 139 Q N 4.504 124.439 119.800 0.226 0.000 2.387 139 Q HA 0.305 4.645 4.340 0.000 0.000 0.212 139 Q C -0.265 175.951 176.000 0.361 0.000 0.925 139 Q CA 0.730 56.734 55.803 0.335 0.000 0.901 139 Q CB 0.468 29.354 28.738 0.246 0.000 1.020 139 Q HN 0.581 nan 8.270 nan 0.000 0.545 140 L N 0.081 121.439 121.223 0.226 0.000 2.472 140 L HA 0.602 4.942 4.340 0.000 0.000 0.260 140 L C -1.767 175.178 176.870 0.126 0.000 0.963 140 L CA -0.873 54.058 54.840 0.152 0.000 0.829 140 L CB 2.442 44.557 42.059 0.094 0.000 1.348 140 L HN -0.127 nan 8.230 nan 0.000 0.408 141 V N 3.626 123.601 119.914 0.102 0.000 2.495 141 V HA 0.480 4.600 4.120 0.000 0.000 0.298 141 V C -0.210 175.916 176.094 0.052 0.000 1.031 141 V CA -0.631 61.716 62.300 0.078 0.000 0.871 141 V CB 1.570 33.442 31.823 0.081 0.000 0.988 141 V HN 0.818 nan 8.190 nan 0.000 0.432 142 Q N 2.893 122.718 119.800 0.041 0.000 2.286 142 Q HA 0.573 4.913 4.340 0.000 0.000 0.257 142 Q C 0.357 176.372 176.000 0.024 0.000 0.941 142 Q CA -0.472 55.347 55.803 0.027 0.000 0.912 142 Q CB 1.261 30.011 28.738 0.020 0.000 1.192 142 Q HN 0.981 nan 8.270 nan 0.000 0.410 143 A N 4.577 127.409 122.820 0.019 0.000 2.584 143 A HA -0.090 4.230 4.320 0.000 0.000 0.239 143 A C 0.218 177.811 177.584 0.015 0.000 1.043 143 A CA 0.307 52.354 52.037 0.017 0.000 0.756 143 A CB -0.133 18.874 19.000 0.012 0.000 0.963 143 A HN 1.066 nan 8.150 nan 0.000 0.511 144 N N -0.148 118.562 118.700 0.016 0.000 2.708 144 N HA -0.179 4.561 4.740 0.000 0.000 0.249 144 N C 0.251 175.770 175.510 0.015 0.000 1.097 144 N CA 1.362 54.421 53.050 0.015 0.000 0.710 144 N CB -1.920 36.574 38.487 0.012 0.000 1.032 144 N HN 1.104 nan 8.380 nan 0.000 0.551 145 S N -1.543 114.168 115.700 0.018 0.000 2.693 145 S HA 0.582 5.052 4.470 0.000 0.000 0.276 145 S C -1.354 173.259 174.600 0.021 0.000 1.192 145 S CA -1.215 56.996 58.200 0.019 0.000 0.994 145 S CB 2.114 65.328 63.200 0.023 0.000 1.012 145 S HN -0.201 nan 8.310 nan 0.000 0.550 146 P HA -0.060 nan 4.420 nan 0.000 0.216 146 P C 1.585 178.900 177.300 0.025 0.000 1.150 146 P CA 1.861 64.973 63.100 0.021 0.000 0.837 146 P CB -0.269 31.444 31.700 0.021 0.000 0.786 147 A N -0.714 122.124 122.820 0.030 0.000 1.883 147 A HA -0.245 4.075 4.320 0.000 0.000 0.217 147 A C 2.542 180.148 177.584 0.036 0.000 1.186 147 A CA 2.419 54.477 52.037 0.037 0.000 0.624 147 A CB -1.670 17.358 19.000 0.046 0.000 0.822 147 A HN 0.203 nan 8.150 nan 0.000 0.444 148 S N -0.968 114.752 115.700 0.034 0.000 2.356 148 S HA -0.131 4.339 4.470 0.000 0.000 0.223 148 S C 1.931 176.548 174.600 0.028 0.000 1.032 148 S CA 1.482 59.702 58.200 0.033 0.000 1.005 148 S CB -0.447 62.771 63.200 0.029 0.000 0.867 148 S HN 0.488 nan 8.310 nan 0.000 0.449 149 L N 2.343 123.580 121.223 0.023 0.000 2.083 149 L HA 0.001 4.341 4.340 0.000 0.000 0.209 149 L C 2.101 178.983 176.870 0.020 0.000 1.083 149 L CA 1.953 56.805 54.840 0.020 0.000 0.752 149 L CB -0.635 41.434 42.059 0.017 0.000 0.899 149 L HN 0.382 nan 8.230 nan 0.000 0.433 150 V N -2.393 117.534 119.914 0.021 0.000 3.630 150 V HA 0.395 4.515 4.120 0.000 0.000 0.273 150 V C 1.475 177.582 176.094 0.021 0.000 1.248 150 V CA 0.410 62.722 62.300 0.019 0.000 1.170 150 V CB -1.126 30.708 31.823 0.018 0.000 0.899 150 V HN 0.641 nan 8.190 nan 0.000 0.457 151 G N 0.390 109.205 108.800 0.026 0.000 2.143 151 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 151 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 151 G C -0.067 174.855 174.900 0.036 0.000 0.991 151 G CA 0.334 45.451 45.100 0.029 0.000 0.689 151 G HN 0.619 nan 8.290 nan 0.000 0.522 152 L N -0.381 120.865 121.223 0.039 0.000 2.456 152 L HA 0.544 4.884 4.340 0.000 0.000 0.272 152 L C 1.122 178.033 176.870 0.069 0.000 1.189 152 L CA 0.162 55.031 54.840 0.049 0.000 0.846 152 L CB 0.474 42.562 42.059 0.049 0.000 1.111 152 L HN 0.302 nan 8.230 nan 0.000 0.475 153 R N 1.868 122.418 120.500 0.084 0.000 2.774 153 R HA 0.316 4.656 4.340 0.000 0.000 0.272 153 R C -1.034 175.362 176.300 0.161 0.000 1.000 153 R CA -0.945 55.230 56.100 0.125 0.000 0.906 153 R CB 1.671 32.040 30.300 0.114 0.000 1.227 153 R HN 0.341 nan 8.270 nan 0.000 0.468 154 F N 1.752 121.738 119.950 0.059 0.000 2.569 154 F HA 0.203 4.730 4.527 0.000 0.000 0.395 154 F C 1.143 176.992 175.800 0.082 0.000 1.028 154 F CA 2.030 60.070 58.000 0.066 0.000 1.158 154 F CB 0.165 39.190 39.000 0.042 0.000 1.023 154 F HN 0.826 nan 8.300 nan 0.000 0.547 155 G N 3.454 111.981 108.800 -0.455 0.000 2.218 155 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 155 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 155 G C -0.216 174.716 174.900 0.053 0.000 0.994 155 G CA -0.100 44.791 45.100 -0.349 0.000 0.637 155 G HN 0.664 nan 8.290 nan 0.000 0.505 156 D N 1.076 121.510 120.400 0.056 0.000 2.414 156 D HA 0.392 5.032 4.640 0.000 0.000 0.242 156 D C 0.537 176.861 176.300 0.040 0.000 1.129 156 D CA 0.346 54.386 54.000 0.067 0.000 0.885 156 D CB 1.029 41.848 40.800 0.032 0.000 1.198 156 D HN 0.510 nan 8.370 nan 0.000 0.437 157 Q N 1.065 120.824 119.800 -0.069 0.000 2.241 157 Q HA 0.388 4.728 4.340 0.000 0.000 0.254 157 Q C -1.264 174.569 176.000 -0.277 0.000 0.917 157 Q CA -0.790 54.777 55.803 -0.393 0.000 0.919 157 Q CB 1.200 29.635 28.738 -0.504 0.000 1.237 157 Q HN 0.181 nan 8.270 nan 0.000 0.434 158 V N 6.771 126.490 119.914 -0.325 0.000 2.334 158 V HA 0.100 4.220 4.120 0.000 0.000 0.267 158 V C 1.012 176.942 176.094 -0.273 0.000 1.040 158 V CA -0.107 62.061 62.300 -0.220 0.000 0.866 158 V CB 0.774 32.507 31.823 -0.150 0.000 1.019 158 V HN 0.914 nan 8.190 nan 0.000 0.468 159 L N 2.684 123.775 121.223 -0.220 0.000 2.162 159 L HA 0.112 4.452 4.340 0.000 0.000 0.205 159 L C 0.557 177.281 176.870 -0.242 0.000 1.086 159 L CA 0.981 55.684 54.840 -0.228 0.000 0.778 159 L CB 0.080 42.039 42.059 -0.167 0.000 0.928 159 L HN 0.609 nan 8.230 nan 0.000 0.446 160 Q N -0.906 118.783 119.800 -0.185 0.000 2.377 160 Q HA 0.583 4.923 4.340 0.000 0.000 0.279 160 Q C -1.255 174.697 176.000 -0.080 0.000 1.049 160 Q CA -0.157 55.552 55.803 -0.157 0.000 0.825 160 Q CB 3.043 31.724 28.738 -0.095 0.000 1.401 160 Q HN 0.004 nan 8.270 nan 0.000 0.404 161 I N 1.915 122.475 120.570 -0.016 0.000 2.436 161 I HA 0.371 4.541 4.170 0.000 0.000 0.289 161 I C -0.442 175.727 176.117 0.087 0.000 1.010 161 I CA -0.859 60.483 61.300 0.069 0.000 1.098 161 I CB 1.579 39.676 38.000 0.162 0.000 1.266 161 I HN 0.570 nan 8.210 nan 0.000 0.434 162 N N 5.092 123.829 118.700 0.063 0.000 2.707 162 N HA -0.218 4.522 4.740 0.000 0.000 0.253 162 N C 1.046 176.591 175.510 0.058 0.000 0.998 162 N CA 1.349 54.437 53.050 0.064 0.000 0.751 162 N CB -0.820 37.717 38.487 0.083 0.000 0.920 162 N HN 1.190 nan 8.380 nan 0.000 0.539 163 G N -1.117 107.702 108.800 0.031 0.000 2.220 163 G HA2 -0.361 3.599 3.960 0.000 0.000 0.269 163 G HA3 -0.361 3.599 3.960 0.000 0.000 0.269 163 G C -0.063 174.844 174.900 0.012 0.000 0.977 163 G CA 0.750 45.860 45.100 0.016 0.000 0.634 163 G HN 0.576 nan 8.290 nan 0.000 0.539 164 E N 1.240 121.465 120.200 0.042 0.000 2.259 164 E HA 0.242 4.592 4.350 0.000 0.000 0.281 164 E C -0.053 176.483 176.600 -0.107 0.000 1.027 164 E CA -0.768 55.663 56.400 0.051 0.000 0.838 164 E CB 0.362 30.200 29.700 0.231 0.000 1.066 164 E HN 0.273 nan 8.360 nan 0.000 0.401 165 N N 1.622 120.222 118.700 -0.168 0.000 2.412 165 N HA -0.067 4.673 4.740 0.000 0.000 0.258 165 N C 0.174 175.179 175.510 -0.841 0.000 1.236 165 N CA 0.103 52.942 53.050 -0.352 0.000 0.882 165 N CB 0.523 38.864 38.487 -0.243 0.000 1.066 165 N HN 0.478 nan 8.380 nan 0.000 0.465 166 C N 0.899 119.633 119.300 -0.943 0.000 2.626 166 C HA 0.224 4.684 4.460 0.000 0.000 0.266 166 C C 1.294 175.689 174.990 -0.992 0.000 1.317 166 C CA -0.682 57.490 59.018 -1.411 0.000 1.716 166 C CB -1.597 25.698 27.740 -0.742 0.000 1.819 166 C HN 0.722 nan 8.230 nan 0.000 0.578 167 A N 0.600 123.034 122.820 -0.643 0.000 2.545 167 A HA 0.413 4.733 4.320 0.000 0.000 0.253 167 A C 1.474 178.914 177.584 -0.239 0.000 1.074 167 A CA 1.101 52.936 52.037 -0.336 0.000 0.760 167 A CB -0.579 18.290 19.000 -0.219 0.000 1.005 167 A HN 1.455 nan 8.150 nan 0.000 0.506 168 G N 1.273 110.019 108.800 -0.089 0.000 2.184 168 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 168 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 168 G C 0.025 175.037 174.900 0.186 0.000 0.975 168 G CA 0.366 45.493 45.100 0.045 0.000 0.642 168 G HN 0.726 nan 8.290 nan 0.000 0.536 169 W N 2.136 123.426 121.300 -0.018 0.000 2.251 169 W HA 0.651 5.311 4.660 0.000 0.000 0.329 169 W C 1.248 177.754 176.519 -0.022 0.000 1.234 169 W CA -0.753 56.578 57.345 -0.025 0.000 1.228 169 W CB 0.551 29.985 29.460 -0.043 0.000 1.135 169 W HN 0.481 nan 8.180 nan 0.000 0.576 170 S N 0.401 116.226 115.700 0.208 0.000 2.608 170 S HA 0.148 4.618 4.470 0.000 0.000 0.261 170 S C 1.074 175.717 174.600 0.072 0.000 1.314 170 S CA -0.186 58.078 58.200 0.106 0.000 0.992 170 S CB 0.984 64.216 63.200 0.052 0.000 0.935 170 S HN 0.354 nan 8.310 nan 0.000 0.564 171 S N 1.022 116.739 115.700 0.028 0.000 2.356 171 S HA -0.126 4.344 4.470 0.000 0.000 0.223 171 S C 1.341 175.883 174.600 -0.097 0.000 1.032 171 S CA 1.473 59.629 58.200 -0.073 0.000 1.005 171 S CB -0.776 62.436 63.200 0.020 0.000 0.867 171 S HN 0.790 nan 8.310 nan 0.000 0.449 172 D N 1.215 121.632 120.400 0.028 0.000 2.123 172 D HA -0.108 4.532 4.640 0.000 0.000 0.196 172 D C 1.956 178.237 176.300 -0.031 0.000 0.992 172 D CA 1.186 55.218 54.000 0.054 0.000 0.833 172 D CB -0.276 40.545 40.800 0.035 0.000 0.954 172 D HN 0.189 nan 8.370 nan 0.000 0.455 173 K N 1.079 121.419 120.400 -0.099 0.000 2.002 173 K HA -0.015 4.305 4.320 0.000 0.000 0.209 173 K C 1.843 178.244 176.600 -0.331 0.000 1.048 173 K CA 1.674 57.804 56.287 -0.261 0.000 0.930 173 K CB -0.760 31.539 32.500 -0.335 0.000 0.714 173 K HN 0.016 nan 8.250 nan 0.000 0.438 174 A N 0.019 122.747 122.820 -0.154 0.000 1.908 174 A HA -0.209 4.111 4.320 0.000 0.000 0.218 174 A C 2.047 179.575 177.584 -0.094 0.000 1.181 174 A CA 2.049 54.066 52.037 -0.035 0.000 0.627 174 A CB -1.044 17.978 19.000 0.037 0.000 0.818 174 A HN 0.643 nan 8.150 nan 0.000 0.445 175 H N -1.062 118.003 119.070 -0.009 0.000 2.423 175 H HA -0.057 4.499 4.556 0.000 0.000 0.297 175 H C 2.141 177.430 175.328 -0.065 0.000 1.075 175 H CA 1.460 57.495 56.048 -0.021 0.000 1.342 175 H CB 0.109 29.865 29.762 -0.010 0.000 1.395 175 H HN 0.502 nan 8.280 nan 0.000 0.530 176 K N 0.879 121.284 120.400 0.009 0.000 2.167 176 K HA -0.077 4.243 4.320 0.000 0.000 0.203 176 K C 1.937 178.457 176.600 -0.133 0.000 1.052 176 K CA 0.680 56.925 56.287 -0.071 0.000 0.956 176 K CB 0.138 32.576 32.500 -0.103 0.000 0.735 176 K HN 0.083 nan 8.250 nan 0.000 0.451 177 V N 2.108 121.903 119.914 -0.198 0.000 2.287 177 V HA -0.275 3.845 4.120 0.000 0.000 0.248 177 V C 2.353 178.390 176.094 -0.095 0.000 1.053 177 V CA 1.600 63.780 62.300 -0.200 0.000 1.027 177 V CB -0.363 31.283 31.823 -0.295 0.000 0.646 177 V HN 0.315 nan 8.190 nan 0.000 0.447 178 L N -0.550 120.656 121.223 -0.028 0.000 1.989 178 L HA -0.244 4.096 4.340 0.000 0.000 0.211 178 L C 2.628 179.475 176.870 -0.040 0.000 1.071 178 L CA 1.897 56.738 54.840 0.001 0.000 0.749 178 L CB -0.709 41.389 42.059 0.064 0.000 0.890 178 L HN 0.260 nan 8.230 nan 0.000 0.431 179 K N -0.288 120.086 120.400 -0.044 0.000 2.097 179 K HA -0.201 4.119 4.320 0.000 0.000 0.206 179 K C 2.035 178.560 176.600 -0.124 0.000 1.049 179 K CA 1.395 57.642 56.287 -0.066 0.000 0.933 179 K CB -0.080 32.387 32.500 -0.055 0.000 0.717 179 K HN 0.456 nan 8.250 nan 0.000 0.442 180 Q N -0.148 119.547 119.800 -0.176 0.000 2.424 180 Q HA 0.137 4.477 4.340 0.000 0.000 0.204 180 Q C 0.075 175.780 176.000 -0.491 0.000 0.933 180 Q CA -0.300 55.324 55.803 -0.297 0.000 0.929 180 Q CB 0.552 29.125 28.738 -0.276 0.000 1.037 180 Q HN 0.174 nan 8.270 nan 0.000 0.511 181 A N 1.136 123.763 122.820 -0.321 0.000 2.548 181 A HA 0.095 4.415 4.320 0.000 0.000 0.247 181 A C -0.477 176.930 177.584 -0.296 0.000 1.067 181 A CA 0.057 51.922 52.037 -0.287 0.000 0.757 181 A CB -0.298 18.647 19.000 -0.092 0.000 0.996 181 A HN 0.178 nan 8.150 nan 0.000 0.504 182 F N 2.050 122.006 119.950 0.011 0.000 2.410 182 F HA 0.490 5.017 4.527 0.000 0.000 0.334 182 F C 1.441 177.248 175.800 0.011 0.000 1.134 182 F CA 1.196 59.202 58.000 0.009 0.000 1.227 182 F CB 0.535 39.540 39.000 0.008 0.000 1.194 182 F HN 1.183 nan 8.300 nan 0.000 0.571 183 G N 2.182 111.111 108.800 0.215 0.000 2.782 183 G HA2 -0.199 3.761 3.960 0.000 0.000 0.228 183 G HA3 -0.199 3.761 3.960 0.000 0.000 0.228 183 G C 0.260 175.203 174.900 0.071 0.000 1.372 183 G CA -0.344 44.827 45.100 0.118 0.000 0.862 183 G HN 0.553 nan 8.290 nan 0.000 0.547 184 E N 0.239 120.470 120.200 0.052 0.000 2.364 184 E HA 0.073 4.423 4.350 0.000 0.000 0.196 184 E C 1.084 177.702 176.600 0.031 0.000 0.990 184 E CA 0.766 57.187 56.400 0.035 0.000 0.886 184 E CB 0.257 29.975 29.700 0.029 0.000 0.866 184 E HN 0.542 nan 8.360 nan 0.000 0.493 185 K N 0.975 121.396 120.400 0.035 0.000 2.130 185 K HA 0.514 4.834 4.320 0.000 0.000 0.268 185 K C -0.087 176.534 176.600 0.036 0.000 0.983 185 K CA -0.276 56.030 56.287 0.032 0.000 0.893 185 K CB 1.888 34.406 32.500 0.029 0.000 1.066 185 K HN -0.138 nan 8.250 nan 0.000 0.450 186 I N 1.916 122.504 120.570 0.031 0.000 2.436 186 I HA 0.203 4.374 4.170 0.000 0.000 0.289 186 I C -0.421 175.714 176.117 0.031 0.000 1.010 186 I CA -0.724 60.597 61.300 0.034 0.000 1.098 186 I CB 2.210 40.229 38.000 0.032 0.000 1.266 186 I HN 0.520 nan 8.210 nan 0.000 0.434 187 T N 7.234 121.807 114.554 0.032 0.000 2.829 187 T HA 0.691 5.041 4.350 0.000 0.000 0.282 187 T C -0.238 174.474 174.700 0.020 0.000 0.990 187 T CA -0.501 61.612 62.100 0.023 0.000 1.028 187 T CB 1.250 70.131 68.868 0.022 0.000 0.951 187 T HN 0.408 nan 8.240 nan 0.000 0.460 188 M N 1.719 121.324 119.600 0.008 0.000 2.501 188 M HA 0.391 4.871 4.480 0.000 0.000 0.293 188 M C -0.638 175.650 176.300 -0.020 0.000 1.192 188 M CA -0.764 54.533 55.300 -0.005 0.000 0.886 188 M CB 2.693 35.292 32.600 -0.002 0.000 1.710 188 M HN 0.388 nan 8.290 nan 0.000 0.457 189 T N 3.731 118.260 114.554 -0.040 0.000 2.758 189 T HA 0.629 4.979 4.350 0.000 0.000 0.285 189 T C -0.580 174.079 174.700 -0.069 0.000 0.981 189 T CA -0.470 61.600 62.100 -0.051 0.000 0.965 189 T CB 0.557 69.390 68.868 -0.058 0.000 0.927 189 T HN 0.306 nan 8.240 nan 0.000 0.448 190 I N 3.016 123.552 120.570 -0.057 0.000 2.509 190 I HA 0.468 4.638 4.170 0.000 0.000 0.293 190 I C 0.192 176.273 176.117 -0.059 0.000 1.020 190 I CA -0.937 60.326 61.300 -0.061 0.000 1.088 190 I CB 1.983 39.962 38.000 -0.035 0.000 1.267 190 I HN 0.495 nan 8.210 nan 0.000 0.430 191 R N 3.967 124.422 120.500 -0.075 0.000 2.310 191 R HA 0.311 4.651 4.340 0.000 0.000 0.324 191 R C -1.016 175.266 176.300 -0.031 0.000 0.955 191 R CA -0.641 55.423 56.100 -0.060 0.000 0.830 191 R CB 0.847 31.097 30.300 -0.082 0.000 1.154 191 R HN 0.459 nan 8.270 nan 0.000 0.458 192 D N 3.390 123.781 120.400 -0.016 0.000 2.450 192 D HA -0.034 4.606 4.640 0.000 0.000 0.247 192 D C 0.139 176.452 176.300 0.021 0.000 1.162 192 D CA 0.337 54.340 54.000 0.006 0.000 0.879 192 D CB 0.566 41.369 40.800 0.005 0.000 1.163 192 D HN 0.428 nan 8.370 nan 0.000 0.472 193 R N 3.498 124.027 120.500 0.048 0.000 2.114 193 R HA -0.175 4.165 4.340 0.000 0.000 0.164 193 R C -1.356 174.986 176.300 0.070 0.000 0.443 193 R CA -0.377 55.772 56.100 0.080 0.000 0.438 193 R CB 0.153 30.493 30.300 0.067 0.000 1.627 193 R HN 0.389 nan 8.270 nan 0.000 0.550 194 P HA -0.165 nan 4.420 nan 0.000 0.220 194 P C 0.559 177.770 177.300 -0.149 0.000 1.148 194 P CA 1.288 64.340 63.100 -0.080 0.000 0.803 194 P CB 0.018 31.625 31.700 -0.156 0.000 0.782 195 F N 0.053 120.002 119.950 -0.002 0.000 2.811 195 F HA 0.133 4.660 4.527 0.000 0.000 0.301 195 F C 1.383 177.175 175.800 -0.014 0.000 1.151 195 F CA -0.039 57.943 58.000 -0.031 0.000 1.412 195 F CB -0.447 38.494 39.000 -0.098 0.000 1.113 195 F HN -0.074 nan 8.300 nan 0.000 0.579 196 E N 1.657 121.944 120.200 0.146 0.000 2.360 196 E HA 0.198 4.548 4.350 0.000 0.000 0.269 196 E C -0.053 176.596 176.600 0.081 0.000 1.022 196 E CA -0.035 56.428 56.400 0.104 0.000 0.887 196 E CB 0.606 30.351 29.700 0.074 0.000 0.990 196 E HN 0.202 nan 8.360 nan 0.000 0.426 197 R N 2.051 122.600 120.500 0.081 0.000 2.795 197 R HA 0.407 4.747 4.340 0.000 0.000 0.275 197 R C -1.080 175.241 176.300 0.036 0.000 0.981 197 R CA -0.791 55.341 56.100 0.055 0.000 0.917 197 R CB 2.372 32.708 30.300 0.059 0.000 1.202 197 R HN 0.424 nan 8.270 nan 0.000 0.469 198 T N 2.370 116.936 114.554 0.021 0.000 2.807 198 T HA 0.551 4.901 4.350 0.000 0.000 0.279 198 T C -0.448 174.254 174.700 0.003 0.000 0.993 198 T CA -0.518 61.589 62.100 0.011 0.000 0.970 198 T CB 1.108 69.984 68.868 0.013 0.000 0.950 198 T HN 0.249 nan 8.240 nan 0.000 0.441 199 I N 2.254 122.821 120.570 -0.006 0.000 2.498 199 I HA 0.373 4.543 4.170 0.000 0.000 0.290 199 I C 0.119 176.242 176.117 0.011 0.000 1.032 199 I CA -0.373 60.924 61.300 -0.004 0.000 1.073 199 I CB 2.341 40.324 38.000 -0.029 0.000 1.251 199 I HN 0.524 nan 8.210 nan 0.000 0.426 200 T N 7.088 121.658 114.554 0.027 0.000 2.756 200 T HA 0.667 5.017 4.350 0.000 0.000 0.290 200 T C -0.140 174.606 174.700 0.077 0.000 0.985 200 T CA -0.460 61.661 62.100 0.035 0.000 0.955 200 T CB 0.536 69.427 68.868 0.038 0.000 0.930 200 T HN 0.352 nan 8.240 nan 0.000 0.451 201 M N 1.937 121.581 119.600 0.073 0.000 2.777 201 M HA 0.518 4.998 4.480 0.000 0.000 0.307 201 M C -0.853 175.495 176.300 0.080 0.000 1.228 201 M CA -0.917 54.465 55.300 0.135 0.000 0.871 201 M CB 1.757 34.440 32.600 0.137 0.000 1.721 201 M HN 0.536 nan 8.290 nan 0.000 0.487 202 H N 0.264 119.361 119.070 0.044 0.000 2.589 202 H HA 0.351 4.907 4.556 0.000 0.000 0.335 202 H C -1.091 174.258 175.328 0.035 0.000 1.019 202 H CA -0.675 55.392 56.048 0.033 0.000 1.213 202 H CB 1.183 30.960 29.762 0.024 0.000 1.472 202 H HN 0.355 nan 8.280 nan 0.000 0.508 203 K N 2.618 123.071 120.400 0.089 0.000 2.489 203 K HA 0.011 4.331 4.320 0.000 0.000 0.278 203 K C 0.194 176.840 176.600 0.077 0.000 1.000 203 K CA -0.030 56.294 56.287 0.062 0.000 1.012 203 K CB 0.416 32.917 32.500 0.001 0.000 0.903 203 K HN 0.683 nan 8.250 nan 0.000 0.485 204 D N 0.612 121.049 120.400 0.063 0.000 2.469 204 D HA -0.032 4.608 4.640 0.000 0.000 0.278 204 D C 0.839 177.150 176.300 0.019 0.000 1.231 204 D CA -0.354 53.677 54.000 0.051 0.000 1.075 204 D CB 0.073 40.910 40.800 0.063 0.000 1.121 204 D HN 0.355 nan 8.370 nan 0.000 0.571 205 S N -1.842 113.869 115.700 0.018 0.000 2.419 205 S HA -0.200 4.270 4.470 0.000 0.000 0.235 205 S C 1.723 176.313 174.600 -0.017 0.000 1.019 205 S CA 1.515 59.718 58.200 0.004 0.000 0.982 205 S CB -1.318 61.889 63.200 0.012 0.000 0.789 205 S HN 0.768 nan 8.310 nan 0.000 0.490 206 T N -2.727 111.817 114.554 -0.018 0.000 3.086 206 T HA 0.499 4.849 4.350 0.000 0.000 0.250 206 T C 1.459 175.990 174.700 -0.281 0.000 1.074 206 T CA 0.554 62.619 62.100 -0.058 0.000 0.988 206 T CB -0.243 68.680 68.868 0.092 0.000 0.988 206 T HN 1.111 nan 8.240 nan 0.000 0.530 207 G N 1.063 109.731 108.800 -0.220 0.000 2.148 207 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 207 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 207 G C -0.233 174.454 174.900 -0.355 0.000 0.981 207 G CA 0.285 45.217 45.100 -0.281 0.000 0.670 207 G HN 0.798 nan 8.290 nan 0.000 0.528 208 H N -1.491 117.573 119.070 -0.010 0.000 2.529 208 H HA 0.527 5.083 4.556 0.000 0.000 0.348 208 H C 1.341 176.667 175.328 -0.003 0.000 1.152 208 H CA -0.475 55.557 56.048 -0.027 0.000 1.202 208 H CB 1.994 31.733 29.762 -0.040 0.000 1.562 208 H HN 0.367 nan 8.280 nan 0.000 0.515 209 V N -0.220 119.769 119.914 0.125 0.000 3.174 209 V HA 0.347 4.467 4.120 0.000 0.000 0.254 209 V C 1.240 177.423 176.094 0.148 0.000 1.120 209 V CA 0.738 63.114 62.300 0.127 0.000 1.114 209 V CB -0.212 31.701 31.823 0.149 0.000 0.756 209 V HN 1.089 nan 8.190 nan 0.000 0.467 210 G N 0.763 109.615 108.800 0.088 0.000 2.237 210 G HA2 -0.083 3.877 3.960 0.000 0.000 0.153 210 G HA3 -0.083 3.877 3.960 0.000 0.000 0.153 210 G C -0.471 174.542 174.900 0.187 0.000 1.039 210 G CA -0.126 45.035 45.100 0.100 0.000 0.719 210 G HN 1.523 nan 8.290 nan 0.000 0.491 211 F N -1.036 118.951 119.950 0.062 0.000 2.631 211 F HA 0.843 5.370 4.527 0.000 0.000 0.308 211 F C -0.672 175.199 175.800 0.118 0.000 1.097 211 F CA -2.246 55.798 58.000 0.075 0.000 0.952 211 F CB 1.064 40.111 39.000 0.080 0.000 1.307 211 F HN -0.020 nan 8.300 nan 0.000 0.450 212 I N 3.823 124.567 120.570 0.289 0.000 2.385 212 I HA 0.473 4.643 4.170 0.000 0.000 0.294 212 I C -0.450 175.908 176.117 0.402 0.000 0.988 212 I CA -0.751 60.658 61.300 0.182 0.000 1.265 212 I CB 0.927 38.959 38.000 0.053 0.000 1.388 212 I HN 0.806 nan 8.210 nan 0.000 0.480 213 F N 4.205 124.254 119.950 0.164 0.000 2.613 213 F HA 0.832 5.359 4.527 0.000 0.000 0.314 213 F C -0.854 174.996 175.800 0.084 0.000 1.075 213 F CA -0.976 57.131 58.000 0.179 0.000 0.945 213 F CB 2.113 41.295 39.000 0.304 0.000 1.310 213 F HN 0.414 nan 8.300 nan 0.000 0.467 214 K N 2.082 122.588 120.400 0.176 0.000 2.570 214 K HA 0.243 4.563 4.320 0.000 0.000 0.256 214 K C -1.151 175.525 176.600 0.127 0.000 0.939 214 K CA -0.660 55.657 56.287 0.051 0.000 0.833 214 K CB 1.155 33.636 32.500 -0.032 0.000 1.318 214 K HN 0.906 nan 8.250 nan 0.000 0.433 215 N N 1.911 120.678 118.700 0.112 0.000 2.740 215 N HA -0.189 4.551 4.740 0.000 0.000 0.248 215 N C 0.377 175.947 175.510 0.100 0.000 1.062 215 N CA 1.556 54.654 53.050 0.080 0.000 0.704 215 N CB -1.379 37.128 38.487 0.034 0.000 0.968 215 N HN 1.101 nan 8.380 nan 0.000 0.547 216 G N -0.832 108.086 108.800 0.197 0.000 2.203 216 G HA2 -0.368 3.592 3.960 0.000 0.000 0.263 216 G HA3 -0.368 3.592 3.960 0.000 0.000 0.263 216 G C 0.009 174.973 174.900 0.107 0.000 1.012 216 G CA 1.166 46.346 45.100 0.134 0.000 0.749 216 G HN 0.684 nan 8.290 nan 0.000 0.512 217 K N -0.360 120.146 120.400 0.176 0.000 2.324 217 K HA 0.670 4.990 4.320 0.000 0.000 0.253 217 K C 0.353 177.076 176.600 0.206 0.000 0.932 217 K CA -1.156 55.212 56.287 0.135 0.000 0.799 217 K CB 1.033 33.589 32.500 0.094 0.000 1.154 217 K HN 0.124 nan 8.250 nan 0.000 0.425 218 I N 3.946 124.594 120.570 0.130 0.000 2.379 218 I HA 0.034 4.204 4.170 0.000 0.000 0.290 218 I C 1.244 177.435 176.117 0.123 0.000 1.063 218 I CA 0.014 61.389 61.300 0.126 0.000 1.351 218 I CB 1.180 39.117 38.000 -0.105 0.000 1.410 218 I HN 0.832 nan 8.210 nan 0.000 0.505 219 T N 0.146 114.794 114.554 0.156 0.000 2.978 219 T HA 0.178 4.528 4.350 0.000 0.000 0.248 219 T C 0.525 175.276 174.700 0.084 0.000 1.018 219 T CA 0.217 62.377 62.100 0.100 0.000 1.026 219 T CB 0.294 69.211 68.868 0.082 0.000 1.032 219 T HN 0.615 nan 8.240 nan 0.000 0.485 220 S N 0.584 116.353 115.700 0.116 0.000 2.565 220 S HA 0.672 5.142 4.470 0.000 0.000 0.269 220 S C -1.789 172.892 174.600 0.134 0.000 1.153 220 S CA -1.136 57.119 58.200 0.092 0.000 0.835 220 S CB 1.462 64.696 63.200 0.058 0.000 1.122 220 S HN 0.166 nan 8.310 nan 0.000 0.462 221 I N 2.499 123.126 120.570 0.095 0.000 2.378 221 I HA 0.391 4.561 4.170 0.000 0.000 0.291 221 I C -0.136 176.024 176.117 0.072 0.000 0.992 221 I CA -0.918 60.445 61.300 0.105 0.000 1.154 221 I CB 1.386 39.425 38.000 0.065 0.000 1.315 221 I HN 0.599 nan 8.210 nan 0.000 0.448 222 V N 6.410 126.370 119.914 0.076 0.000 2.508 222 V HA 0.115 4.235 4.120 0.000 0.000 0.281 222 V C 0.880 176.998 176.094 0.040 0.000 1.041 222 V CA -0.673 61.651 62.300 0.040 0.000 1.016 222 V CB 0.752 32.587 31.823 0.020 0.000 0.984 222 V HN 0.692 nan 8.190 nan 0.000 0.478 223 K N 3.512 123.927 120.400 0.026 0.000 2.469 223 K HA -0.021 4.299 4.320 0.000 0.000 0.274 223 K C 0.377 176.993 176.600 0.026 0.000 0.983 223 K CA 0.304 56.605 56.287 0.023 0.000 0.974 223 K CB 0.107 32.616 32.500 0.016 0.000 0.913 223 K HN 0.857 nan 8.250 nan 0.000 0.493 224 D N 0.456 120.871 120.400 0.026 0.000 3.076 224 D HA -0.163 4.477 4.640 0.000 0.000 0.218 224 D C -0.407 175.914 176.300 0.036 0.000 1.156 224 D CA 1.534 55.549 54.000 0.026 0.000 0.921 224 D CB -1.452 39.361 40.800 0.021 0.000 1.113 224 D HN 0.590 nan 8.370 nan 0.000 0.418 225 S N -2.074 113.654 115.700 0.047 0.000 2.713 225 S HA 0.560 5.030 4.470 0.000 0.000 0.283 225 S C 1.355 175.997 174.600 0.070 0.000 1.161 225 S CA 0.090 58.329 58.200 0.065 0.000 0.999 225 S CB 2.311 65.558 63.200 0.079 0.000 1.039 225 S HN -0.031 nan 8.310 nan 0.000 0.548 226 S N 0.716 116.469 115.700 0.088 0.000 2.387 226 S HA -0.156 4.314 4.470 0.000 0.000 0.230 226 S C 2.004 176.664 174.600 0.100 0.000 1.035 226 S CA 1.526 59.785 58.200 0.098 0.000 1.014 226 S CB -1.193 62.090 63.200 0.138 0.000 0.836 226 S HN 0.935 nan 8.310 nan 0.000 0.466 227 A N 1.078 123.974 122.820 0.126 0.000 1.902 227 A HA 0.209 4.529 4.320 0.000 0.000 0.217 227 A C 2.438 180.063 177.584 0.067 0.000 1.181 227 A CA 1.827 53.939 52.037 0.124 0.000 0.623 227 A CB -1.319 17.819 19.000 0.229 0.000 0.818 227 A HN 0.713 nan 8.150 nan 0.000 0.443 228 A N -0.101 122.758 122.820 0.065 0.000 1.858 228 A HA -0.155 4.165 4.320 0.000 0.000 0.216 228 A C 2.230 179.830 177.584 0.026 0.000 1.190 228 A CA 1.499 53.559 52.037 0.039 0.000 0.617 228 A CB -0.548 18.474 19.000 0.037 0.000 0.827 228 A HN 0.518 nan 8.150 nan 0.000 0.443 229 R N -0.137 120.382 120.500 0.031 0.000 2.117 229 R HA -0.106 4.234 4.340 0.000 0.000 0.243 229 R C 1.225 177.535 176.300 0.018 0.000 1.143 229 R CA 1.467 57.580 56.100 0.021 0.000 0.968 229 R CB -0.397 29.916 30.300 0.021 0.000 0.863 229 R HN 0.544 nan 8.270 nan 0.000 0.444 230 N N 0.038 118.752 118.700 0.025 0.000 2.461 230 N HA -0.021 4.720 4.740 0.000 0.000 0.188 230 N C 0.533 176.039 175.510 -0.006 0.000 1.134 230 N CA 0.800 53.859 53.050 0.016 0.000 0.878 230 N CB 0.763 39.268 38.487 0.030 0.000 0.972 230 N HN 0.364 nan 8.380 nan 0.000 0.456 231 G N 1.779 110.573 108.800 -0.010 0.000 2.283 231 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 231 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 231 G C 0.037 174.896 174.900 -0.069 0.000 1.029 231 G CA 0.081 45.162 45.100 -0.031 0.000 0.840 231 G HN 0.333 nan 8.290 nan 0.000 0.505 232 L N -0.133 121.046 121.223 -0.073 0.000 2.485 232 L HA 0.594 4.934 4.340 0.000 0.000 0.275 232 L C 0.540 177.303 176.870 -0.178 0.000 1.207 232 L CA 0.072 54.827 54.840 -0.142 0.000 0.855 232 L CB 0.489 42.471 42.059 -0.128 0.000 1.114 232 L HN 0.213 nan 8.230 nan 0.000 0.485 233 L N 3.763 124.797 121.223 -0.315 0.000 2.330 233 L HA 0.552 4.892 4.340 0.000 0.000 0.271 233 L C 0.590 177.310 176.870 -0.250 0.000 1.013 233 L CA -0.849 53.794 54.840 -0.328 0.000 0.816 233 L CB 1.776 43.514 42.059 -0.535 0.000 1.287 233 L HN 0.771 nan 8.230 nan 0.000 0.435 234 T N -2.228 112.286 114.554 -0.067 0.000 2.788 234 T HA 0.235 4.585 4.350 0.000 0.000 0.280 234 T C 0.223 175.033 174.700 0.183 0.000 0.984 234 T CA -0.460 61.664 62.100 0.040 0.000 0.972 234 T CB 0.820 69.713 68.868 0.042 0.000 1.039 234 T HN 0.577 nan 8.240 nan 0.000 0.530 235 E N -0.403 119.877 120.200 0.134 0.000 2.297 235 E HA -0.171 4.179 4.350 0.000 0.000 0.228 235 E C -1.010 175.650 176.600 0.099 0.000 1.213 235 E CA 0.949 57.408 56.400 0.098 0.000 0.712 235 E CB -2.316 27.420 29.700 0.059 0.000 1.202 235 E HN 0.808 nan 8.360 nan 0.000 0.376 236 H N -0.670 118.383 119.070 -0.029 0.000 2.759 236 H HA 0.447 5.003 4.556 0.000 0.000 0.354 236 H C -0.111 175.203 175.328 -0.022 0.000 1.074 236 H CA -0.746 55.279 56.048 -0.038 0.000 1.226 236 H CB 1.047 30.771 29.762 -0.062 0.000 1.648 236 H HN 0.074 nan 8.280 nan 0.000 0.529 237 N N 2.667 121.402 118.700 0.059 0.000 2.514 237 N HA 0.249 4.989 4.740 0.000 0.000 0.277 237 N C -0.339 175.212 175.510 0.067 0.000 1.126 237 N CA -0.326 52.766 53.050 0.071 0.000 0.978 237 N CB 1.299 39.864 38.487 0.130 0.000 1.106 237 N HN 0.395 nan 8.380 nan 0.000 0.461 238 I N 1.882 122.464 120.570 0.020 0.000 2.396 238 I HA 0.031 4.201 4.170 0.000 0.000 0.289 238 I C 0.568 176.695 176.117 0.017 0.000 1.056 238 I CA -0.456 60.838 61.300 -0.009 0.000 1.365 238 I CB 0.542 38.502 38.000 -0.065 0.000 1.407 238 I HN 0.765 nan 8.210 nan 0.000 0.509 239 C N 3.890 123.217 119.300 0.046 0.000 2.568 239 C HA 0.086 4.547 4.460 0.000 0.000 0.284 239 C C 1.061 176.075 174.990 0.040 0.000 1.338 239 C CA 0.206 59.270 59.018 0.077 0.000 1.724 239 C CB -0.538 27.271 27.740 0.116 0.000 2.131 239 C HN 0.832 nan 8.230 nan 0.000 0.513 240 E N 0.097 120.312 120.200 0.026 0.000 2.393 240 E HA 0.647 4.997 4.350 0.000 0.000 0.273 240 E C -1.786 174.815 176.600 0.002 0.000 0.918 240 E CA -0.525 55.884 56.400 0.014 0.000 0.773 240 E CB 1.459 31.173 29.700 0.022 0.000 1.275 240 E HN 0.379 nan 8.360 nan 0.000 0.451 241 I N 2.288 122.857 120.570 -0.003 0.000 2.468 241 I HA 0.232 4.402 4.170 0.000 0.000 0.285 241 I C -0.696 175.419 176.117 -0.003 0.000 1.039 241 I CA -1.040 60.258 61.300 -0.004 0.000 1.074 241 I CB 1.643 39.635 38.000 -0.014 0.000 1.228 241 I HN 0.573 nan 8.210 nan 0.000 0.436 242 N N 4.959 123.658 118.700 -0.003 0.000 2.707 242 N HA -0.211 4.529 4.740 0.000 0.000 0.253 242 N C 0.963 176.472 175.510 -0.002 0.000 0.998 242 N CA 1.473 54.520 53.050 -0.006 0.000 0.751 242 N CB -0.896 37.585 38.487 -0.011 0.000 0.920 242 N HN 1.171 nan 8.380 nan 0.000 0.539 243 G N -1.007 107.795 108.800 0.003 0.000 2.153 243 G HA2 -0.341 3.619 3.960 0.000 0.000 0.252 243 G HA3 -0.341 3.619 3.960 0.000 0.000 0.252 243 G C -0.211 174.693 174.900 0.007 0.000 0.994 243 G CA 0.516 45.619 45.100 0.006 0.000 0.698 243 G HN 0.593 nan 8.290 nan 0.000 0.521 244 Q N -0.065 119.738 119.800 0.005 0.000 2.348 244 Q HA 0.392 4.732 4.340 0.000 0.000 0.265 244 Q C -0.024 175.980 176.000 0.006 0.000 0.998 244 Q CA -0.854 54.952 55.803 0.005 0.000 0.831 244 Q CB 1.242 29.980 28.738 0.000 0.000 1.251 244 Q HN 0.315 nan 8.270 nan 0.000 0.456 245 N N 1.360 120.067 118.700 0.013 0.000 2.447 245 N HA -0.014 4.726 4.740 0.000 0.000 0.263 245 N C 0.345 175.858 175.510 0.005 0.000 1.226 245 N CA 0.123 53.183 53.050 0.017 0.000 0.906 245 N CB 0.975 39.478 38.487 0.026 0.000 1.060 245 N HN 0.457 nan 8.380 nan 0.000 0.468 246 V N 1.511 121.424 119.914 -0.003 0.000 3.528 246 V HA 0.363 4.484 4.120 0.000 0.000 0.294 246 V C 0.688 176.763 176.094 -0.033 0.000 1.404 246 V CA -0.402 61.887 62.300 -0.018 0.000 1.065 246 V CB -0.365 31.438 31.823 -0.034 0.000 0.904 246 V HN 0.472 nan 8.190 nan 0.000 0.435 247 I N 3.371 123.918 120.570 -0.038 0.000 2.662 247 I HA 0.385 4.555 4.170 0.000 0.000 0.285 247 I C 1.566 177.642 176.117 -0.069 0.000 1.161 247 I CA 1.795 63.040 61.300 -0.091 0.000 1.415 247 I CB -0.401 37.550 38.000 -0.083 0.000 1.385 247 I HN 0.584 nan 8.210 nan 0.000 0.552 248 G N 5.587 114.333 108.800 -0.090 0.000 2.141 248 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 248 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 248 G C 0.095 174.978 174.900 -0.028 0.000 0.982 248 G CA -0.358 44.709 45.100 -0.056 0.000 0.662 248 G HN 0.478 nan 8.290 nan 0.000 0.527 249 L N 0.095 121.305 121.223 -0.021 0.000 2.344 249 L HA 0.506 4.846 4.340 0.000 0.000 0.272 249 L C 0.908 177.788 176.870 0.017 0.000 1.035 249 L CA -0.998 53.842 54.840 0.001 0.000 0.807 249 L CB 1.194 43.256 42.059 0.005 0.000 1.237 249 L HN 0.055 nan 8.230 nan 0.000 0.442 250 K N 0.778 121.195 120.400 0.028 0.000 2.168 250 K HA 0.083 4.403 4.320 0.000 0.000 0.258 250 K C 0.111 176.764 176.600 0.089 0.000 1.010 250 K CA -0.777 55.537 56.287 0.045 0.000 0.929 250 K CB 0.846 33.366 32.500 0.033 0.000 0.998 250 K HN 0.439 nan 8.250 nan 0.000 0.479 251 D N 0.625 121.104 120.400 0.132 0.000 2.178 251 D HA -0.164 4.476 4.640 0.000 0.000 0.201 251 D C 1.858 178.297 176.300 0.232 0.000 0.980 251 D CA 1.293 55.457 54.000 0.273 0.000 0.842 251 D CB -0.193 40.729 40.800 0.204 0.000 0.948 251 D HN 0.539 nan 8.370 nan 0.000 0.472 252 S N 0.463 116.232 115.700 0.116 0.000 2.370 252 S HA -0.237 4.233 4.470 0.000 0.000 0.226 252 S C 1.854 176.503 174.600 0.083 0.000 1.033 252 S CA 1.305 59.556 58.200 0.085 0.000 1.011 252 S CB -0.112 63.115 63.200 0.044 0.000 0.852 252 S HN 0.270 nan 8.310 nan 0.000 0.457 253 Q N 0.199 120.040 119.800 0.069 0.000 2.119 253 Q HA 0.049 4.389 4.340 0.000 0.000 0.201 253 Q C 2.285 178.313 176.000 0.048 0.000 0.972 253 Q CA 1.600 57.431 55.803 0.047 0.000 0.847 253 Q CB -0.312 28.445 28.738 0.032 0.000 0.903 253 Q HN 0.630 nan 8.270 nan 0.000 0.433 254 I N 0.796 121.406 120.570 0.066 0.000 2.179 254 I HA -0.287 3.883 4.170 0.000 0.000 0.242 254 I C 2.481 178.622 176.117 0.040 0.000 1.088 254 I CA 1.047 62.356 61.300 0.015 0.000 1.357 254 I CB -0.536 37.435 38.000 -0.048 0.000 1.051 254 I HN 0.160 nan 8.210 nan 0.000 0.409 255 A N 0.689 123.623 122.820 0.191 0.000 1.908 255 A HA -0.254 4.066 4.320 0.000 0.000 0.218 255 A C 1.931 179.567 177.584 0.086 0.000 1.181 255 A CA 2.206 54.361 52.037 0.196 0.000 0.627 255 A CB -0.649 18.484 19.000 0.222 0.000 0.818 255 A HN 0.366 nan 8.150 nan 0.000 0.445 256 D N -0.001 120.436 120.400 0.062 0.000 2.117 256 D HA -0.124 4.517 4.640 0.000 0.000 0.197 256 D C 1.824 178.134 176.300 0.017 0.000 0.987 256 D CA 1.143 55.163 54.000 0.033 0.000 0.829 256 D CB -0.352 40.465 40.800 0.027 0.000 0.961 256 D HN 0.545 nan 8.370 nan 0.000 0.460 257 I N 0.390 120.967 120.570 0.012 0.000 2.179 257 I HA -0.239 3.931 4.170 0.000 0.000 0.242 257 I C 2.391 178.503 176.117 -0.008 0.000 1.088 257 I CA 0.654 61.952 61.300 -0.002 0.000 1.357 257 I CB -0.169 37.826 38.000 -0.009 0.000 1.051 257 I HN -0.011 nan 8.210 nan 0.000 0.409 258 L N -0.215 121.002 121.223 -0.009 0.000 1.989 258 L HA -0.277 4.064 4.340 0.000 0.000 0.211 258 L C 2.771 179.634 176.870 -0.011 0.000 1.071 258 L CA 1.755 56.587 54.840 -0.013 0.000 0.749 258 L CB -0.724 41.324 42.059 -0.018 0.000 0.890 258 L HN 0.239 nan 8.230 nan 0.000 0.431 259 S N -1.067 114.632 115.700 -0.002 0.000 2.368 259 S HA -0.204 4.266 4.470 0.000 0.000 0.225 259 S C 1.952 176.539 174.600 -0.021 0.000 1.030 259 S CA 2.055 60.245 58.200 -0.016 0.000 0.999 259 S CB -0.220 62.977 63.200 -0.005 0.000 0.844 259 S HN 0.415 nan 8.310 nan 0.000 0.459 260 T N 1.473 116.019 114.554 -0.012 0.000 3.007 260 T HA 0.059 4.409 4.350 0.000 0.000 0.270 260 T C 0.924 175.614 174.700 -0.017 0.000 1.107 260 T CA 0.653 62.745 62.100 -0.013 0.000 1.118 260 T CB -0.285 68.579 68.868 -0.007 0.000 0.889 260 T HN 0.425 nan 8.240 nan 0.000 0.506 261 S N 0.259 115.947 115.700 -0.020 0.000 2.576 261 S HA 0.436 4.906 4.470 0.000 0.000 0.272 261 S C 0.939 175.521 174.600 -0.029 0.000 1.352 261 S CA -0.445 57.740 58.200 -0.023 0.000 1.021 261 S CB 0.388 63.573 63.200 -0.024 0.000 0.887 261 S HN 0.442 nan 8.310 nan 0.000 0.542 262 G N 1.851 110.631 108.800 -0.032 0.000 2.653 262 G HA2 0.277 4.237 3.960 0.000 0.000 0.265 262 G HA3 0.277 4.237 3.960 0.000 0.000 0.265 262 G C 1.028 175.898 174.900 -0.051 0.000 1.237 262 G CA 0.003 45.081 45.100 -0.037 0.000 0.946 262 G HN 0.780 nan 8.290 nan 0.000 0.522 263 T N -0.386 114.137 114.554 -0.052 0.000 2.665 263 T HA -0.156 4.194 4.350 0.000 0.000 0.268 263 T C 1.373 175.977 174.700 -0.161 0.000 1.035 263 T CA 1.008 63.071 62.100 -0.062 0.000 1.151 263 T CB -0.223 68.635 68.868 -0.016 0.000 0.862 263 T HN 0.164 nan 8.240 nan 0.000 0.438 264 V N 2.676 122.443 119.914 -0.245 0.000 2.470 264 V HA 0.238 4.358 4.120 0.000 0.000 0.276 264 V C -0.120 175.872 176.094 -0.170 0.000 1.040 264 V CA -0.212 61.871 62.300 -0.362 0.000 1.008 264 V CB 0.897 32.522 31.823 -0.329 0.000 0.990 264 V HN 0.125 nan 8.190 nan 0.000 0.477 265 V N 4.664 124.501 119.914 -0.128 0.000 2.409 265 V HA 0.363 4.483 4.120 0.000 0.000 0.290 265 V C 0.084 176.170 176.094 -0.015 0.000 1.017 265 V CA -0.373 61.902 62.300 -0.041 0.000 0.841 265 V CB 2.049 33.875 31.823 0.004 0.000 1.003 265 V HN 0.921 nan 8.190 nan 0.000 0.426 266 T N 6.854 121.401 114.554 -0.013 0.000 2.771 266 T HA 0.733 5.083 4.350 0.000 0.000 0.281 266 T C -0.238 174.466 174.700 0.006 0.000 0.982 266 T CA -0.143 61.956 62.100 -0.002 0.000 0.978 266 T CB 0.948 69.812 68.868 -0.007 0.000 0.930 266 T HN 0.653 nan 8.240 nan 0.000 0.447 267 I N -0.176 120.398 120.570 0.006 0.000 2.608 267 I HA 0.737 4.907 4.170 0.000 0.000 0.295 267 I C -0.434 175.681 176.117 -0.005 0.000 1.049 267 I CA -0.824 60.475 61.300 -0.002 0.000 1.063 267 I CB 2.362 40.354 38.000 -0.013 0.000 1.248 267 I HN 0.330 nan 8.210 nan 0.000 0.424 268 T N 6.583 121.139 114.554 0.005 0.000 2.902 268 T HA 0.793 5.144 4.350 0.000 0.000 0.283 268 T C -0.161 174.554 174.700 0.026 0.000 1.009 268 T CA -0.443 61.669 62.100 0.021 0.000 1.051 268 T CB 1.496 70.385 68.868 0.036 0.000 0.999 268 T HN 0.685 nan 8.240 nan 0.000 0.474 269 I N -0.330 120.270 120.570 0.049 0.000 3.006 269 I HA 0.809 4.979 4.170 0.000 0.000 0.306 269 I C -1.201 174.995 176.117 0.133 0.000 1.250 269 I CA -1.612 59.736 61.300 0.081 0.000 0.996 269 I CB 2.380 40.417 38.000 0.061 0.000 1.261 269 I HN 0.742 nan 8.210 nan 0.000 0.442 270 M N 1.537 121.213 119.600 0.126 0.000 2.520 270 M HA 0.690 5.170 4.480 0.000 0.000 0.283 270 M C -3.036 173.120 176.300 -0.240 0.000 1.237 270 M CA -1.795 53.530 55.300 0.042 0.000 0.885 270 M CB 1.981 34.592 32.600 0.019 0.000 1.727 270 M HN 0.163 nan 8.290 nan 0.000 0.468 271 P HA 0.177 nan 4.420 nan 0.000 0.265 271 P C -0.698 176.291 177.300 -0.519 0.000 1.193 271 P CA 0.203 62.763 63.100 -0.900 0.000 0.765 271 P CB 0.432 31.764 31.700 -0.613 0.000 0.823 272 A N 0.000 122.590 122.820 -0.384 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 272 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486