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 2fy8_1_C DATA FIRST_RESID 115 DATA SEQUENCE SRHVVICGWS ESTLECLREL RGSEVFVLAE DENVRKKVLR SGANFVHGDP DATA SEQUENCE TRVSDLEKAN VRGARAVIVN LESDSETIHC ILGIRKIDES VRIIAEAERY DATA SEQUENCE ENIEQLRMAG ADQVISPFVI SGRLMSRSID DGYEAMFVQD VLAEESTRRM DATA SEQUENCE VEVPIPEGSK LEGVSVLDAD IHDVTGVIII GVGRGDELII DPPRDYSFRA DATA SEQUENCE GDIILGIGKP EEIERLKNYI SA 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 115 S HA 0.000 nan 4.470 nan 0.000 0.327 115 S C 0.000 174.679 174.600 0.131 0.000 1.055 115 S CA 0.000 58.276 58.200 0.126 0.000 1.107 115 S CB 0.000 63.298 63.200 0.163 0.000 0.593 116 R N 2.768 123.360 120.500 0.152 0.000 2.688 116 R HA 0.351 4.691 4.340 -0.000 0.000 0.396 116 R C -0.232 176.142 176.300 0.122 0.000 1.081 116 R CA -0.648 55.504 56.100 0.086 0.000 1.093 116 R CB -0.824 29.511 30.300 0.058 0.000 1.338 116 R HN 0.730 nan 8.270 nan 0.000 0.613 117 H N -1.204 117.921 119.070 0.092 0.000 2.551 117 H HA 0.558 5.114 4.556 -0.000 0.000 0.358 117 H C -0.559 174.854 175.328 0.143 0.000 1.151 117 H CA -0.950 55.195 56.048 0.162 0.000 1.374 117 H CB 1.416 31.324 29.762 0.242 0.000 1.473 117 H HN -0.048 nan 8.280 nan 0.000 0.574 118 V N 3.818 123.811 119.914 0.132 0.000 2.495 118 V HA 0.245 4.365 4.120 -0.000 0.000 0.298 118 V C -0.304 175.892 176.094 0.171 0.000 1.031 118 V CA -0.964 61.366 62.300 0.051 0.000 0.871 118 V CB 1.641 33.503 31.823 0.065 0.000 0.988 118 V HN 0.696 nan 8.190 nan 0.000 0.432 119 V N 6.164 126.136 119.914 0.097 0.000 2.427 119 V HA 0.511 4.631 4.120 -0.000 0.000 0.286 119 V C -0.146 176.017 176.094 0.115 0.000 1.034 119 V CA -0.387 62.004 62.300 0.152 0.000 0.893 119 V CB 1.711 33.590 31.823 0.094 0.000 0.982 119 V HN 0.664 nan 8.190 nan 0.000 0.452 120 I N 3.719 124.378 120.570 0.149 0.000 2.389 120 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 120 I C -0.497 175.704 176.117 0.140 0.000 0.999 120 I CA -0.219 61.166 61.300 0.142 0.000 1.129 120 I CB 1.600 39.714 38.000 0.191 0.000 1.288 120 I HN 0.533 nan 8.210 nan 0.000 0.444 121 C N 5.746 125.110 119.300 0.107 0.000 2.265 121 C HA 0.800 5.260 4.460 -0.000 0.000 0.332 121 C C 0.846 175.913 174.990 0.129 0.000 1.248 121 C CA -0.230 58.846 59.018 0.097 0.000 1.727 121 C CB -0.615 27.158 27.740 0.054 0.000 2.348 121 C HN 1.090 nan 8.230 nan 0.000 0.519 122 G N 2.988 111.895 108.800 0.179 0.000 2.661 122 G HA2 0.019 3.979 3.960 -0.000 0.000 0.685 122 G HA3 0.019 3.979 3.960 -0.000 0.000 0.685 122 G C -1.166 173.943 174.900 0.348 0.000 1.298 122 G CA -0.301 44.931 45.100 0.221 0.000 0.855 122 G HN 1.047 nan 8.290 nan 0.000 0.560 123 W N 1.166 122.521 121.300 0.091 0.000 3.439 123 W HA 0.612 5.272 4.660 -0.000 0.000 0.323 123 W C -0.107 176.452 176.519 0.067 0.000 1.174 123 W CA 0.137 57.533 57.345 0.085 0.000 1.224 123 W CB 1.778 31.300 29.460 0.103 0.000 1.348 123 W HN 1.828 nan 8.180 nan 0.000 0.498 124 S N 2.135 117.427 115.700 -0.681 0.000 2.636 124 S HA 0.134 4.604 4.470 -0.000 0.000 0.266 124 S C 0.177 174.411 174.600 -0.610 0.000 1.147 124 S CA -0.440 57.473 58.200 -0.479 0.000 0.815 124 S CB 1.988 65.086 63.200 -0.171 0.000 1.119 124 S HN 0.487 nan 8.310 nan 0.000 0.470 125 E N 1.437 121.430 120.200 -0.344 0.000 2.130 125 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 125 E C 1.817 178.259 176.600 -0.263 0.000 0.998 125 E CA 2.214 58.447 56.400 -0.278 0.000 0.806 125 E CB -0.611 28.994 29.700 -0.157 0.000 0.738 125 E HN 0.543 nan 8.360 nan 0.000 0.459 126 S N -0.713 114.861 115.700 -0.211 0.000 2.392 126 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 126 S C 2.081 176.561 174.600 -0.201 0.000 1.041 126 S CA 2.490 60.595 58.200 -0.158 0.000 1.100 126 S CB -1.007 62.136 63.200 -0.094 0.000 1.029 126 S HN 0.733 nan 8.310 nan 0.000 0.424 127 T N 0.565 114.950 114.554 -0.281 0.000 2.962 127 T HA -0.011 4.339 4.350 -0.000 0.000 0.270 127 T C 1.722 176.195 174.700 -0.379 0.000 1.088 127 T CA 1.114 63.059 62.100 -0.259 0.000 1.127 127 T CB -0.438 68.327 68.868 -0.172 0.000 0.883 127 T HN 0.205 nan 8.240 nan 0.000 0.493 128 L N 1.165 122.002 121.223 -0.642 0.000 2.046 128 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 128 L C 2.548 179.332 176.870 -0.143 0.000 1.077 128 L CA 1.822 56.406 54.840 -0.426 0.000 0.747 128 L CB -0.585 41.243 42.059 -0.385 0.000 0.896 128 L HN 0.090 nan 8.230 nan 0.000 0.432 129 E N -0.907 119.206 120.200 -0.145 0.000 2.106 129 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 129 E C 2.344 178.917 176.600 -0.046 0.000 0.984 129 E CA 1.223 57.577 56.400 -0.077 0.000 0.806 129 E CB -0.968 28.684 29.700 -0.081 0.000 0.750 129 E HN 0.665 nan 8.360 nan 0.000 0.458 130 C N 0.797 120.066 119.300 -0.052 0.000 2.367 130 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 130 C C 2.717 177.715 174.990 0.012 0.000 1.195 130 C CA 0.867 59.875 59.018 -0.016 0.000 1.756 130 C CB -1.137 26.597 27.740 -0.010 0.000 2.046 130 C HN 0.326 nan 8.230 nan 0.000 0.453 131 L N 1.400 122.645 121.223 0.036 0.000 2.187 131 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 131 L C 2.747 179.646 176.870 0.048 0.000 1.100 131 L CA 1.836 56.719 54.840 0.071 0.000 0.765 131 L CB -0.973 41.174 42.059 0.147 0.000 0.904 131 L HN 0.413 nan 8.230 nan 0.000 0.437 132 R N -0.155 120.362 120.500 0.029 0.000 2.112 132 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 132 R C 1.953 178.262 176.300 0.015 0.000 1.137 132 R CA 2.254 58.365 56.100 0.018 0.000 0.944 132 R CB -0.215 30.087 30.300 0.002 0.000 0.857 132 R HN 0.466 nan 8.270 nan 0.000 0.435 133 E N -0.298 119.909 120.200 0.011 0.000 2.442 133 E HA 0.118 4.468 4.350 -0.000 0.000 0.195 133 E C 0.201 176.810 176.600 0.015 0.000 1.030 133 E CA -0.168 56.238 56.400 0.010 0.000 0.869 133 E CB 0.288 29.991 29.700 0.004 0.000 0.857 133 E HN 0.274 nan 8.360 nan 0.000 0.505 134 L N 0.399 121.635 121.223 0.022 0.000 2.439 134 L HA 0.219 4.559 4.340 -0.000 0.000 0.259 134 L C 1.750 178.634 176.870 0.024 0.000 1.129 134 L CA -0.619 54.237 54.840 0.026 0.000 0.803 134 L CB 0.621 42.702 42.059 0.036 0.000 1.161 134 L HN -0.001 nan 8.230 nan 0.000 0.462 135 R N 0.768 121.282 120.500 0.023 0.000 2.075 135 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 135 R C 1.185 177.489 176.300 0.007 0.000 1.140 135 R CA 1.808 57.918 56.100 0.016 0.000 0.928 135 R CB -0.434 29.879 30.300 0.021 0.000 0.834 135 R HN 1.038 nan 8.270 nan 0.000 0.429 136 G N -1.438 107.361 108.800 -0.002 0.000 2.792 136 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.201 136 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.201 136 G C 0.887 175.736 174.900 -0.085 0.000 1.322 136 G CA 0.727 45.812 45.100 -0.026 0.000 0.910 136 G HN 0.455 nan 8.290 nan 0.000 0.535 137 S N 0.812 116.471 115.700 -0.068 0.000 2.537 137 S HA 0.145 4.615 4.470 -0.000 0.000 0.240 137 S C 1.421 175.954 174.600 -0.113 0.000 0.981 137 S CA 1.810 59.952 58.200 -0.097 0.000 0.948 137 S CB 0.051 63.226 63.200 -0.043 0.000 0.759 137 S HN 0.668 nan 8.310 nan 0.000 0.531 138 E N 0.250 120.413 120.200 -0.062 0.000 2.476 138 E HA 0.210 4.560 4.350 -0.000 0.000 0.199 138 E C -0.684 175.942 176.600 0.043 0.000 1.021 138 E CA -0.116 56.310 56.400 0.043 0.000 0.907 138 E CB 0.919 30.674 29.700 0.093 0.000 0.974 138 E HN 0.342 nan 8.360 nan 0.000 0.489 139 V N 1.372 121.201 119.914 -0.141 0.000 2.472 139 V HA 0.306 4.426 4.120 -0.000 0.000 0.290 139 V C -0.652 175.255 176.094 -0.312 0.000 1.037 139 V CA -0.505 61.758 62.300 -0.062 0.000 0.908 139 V CB 0.832 32.663 31.823 0.012 0.000 0.985 139 V HN 0.018 nan 8.190 nan 0.000 0.454 140 F N 2.942 122.954 119.950 0.102 0.000 2.445 140 F HA 0.521 5.048 4.527 -0.001 0.000 0.348 140 F C 0.003 175.845 175.800 0.069 0.000 1.125 140 F CA -0.746 57.299 58.000 0.075 0.000 0.983 140 F CB 1.813 40.856 39.000 0.072 0.000 1.198 140 F HN 0.172 nan 8.300 nan 0.000 0.436 141 V N 5.122 125.149 119.914 0.188 0.000 2.432 141 V HA 0.293 4.413 4.120 -0.000 0.000 0.275 141 V C -0.445 175.684 176.094 0.059 0.000 1.043 141 V CA -0.544 61.868 62.300 0.186 0.000 0.925 141 V CB 1.453 33.420 31.823 0.240 0.000 0.985 141 V HN 0.497 nan 8.190 nan 0.000 0.466 142 L N 5.892 127.149 121.223 0.056 0.000 2.298 142 L HA 0.888 5.228 4.340 -0.000 0.000 0.284 142 L C -0.035 176.853 176.870 0.031 0.000 1.013 142 L CA 0.118 54.922 54.840 -0.060 0.000 0.824 142 L CB 0.945 42.982 42.059 -0.038 0.000 1.221 142 L HN 0.770 nan 8.230 nan 0.000 0.418 143 A N 3.655 126.488 122.820 0.023 0.000 2.587 143 A HA 0.571 4.891 4.320 -0.000 0.000 0.293 143 A C 0.224 177.933 177.584 0.208 0.000 1.087 143 A CA -0.321 51.834 52.037 0.196 0.000 0.692 143 A CB 1.465 20.696 19.000 0.385 0.000 1.291 143 A HN 0.696 nan 8.150 nan 0.000 0.407 144 E N 0.592 120.896 120.200 0.173 0.000 2.112 144 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 144 E C 0.068 176.847 176.600 0.299 0.000 0.979 144 E CA 0.922 57.391 56.400 0.115 0.000 0.814 144 E CB 0.176 29.915 29.700 0.065 0.000 0.762 144 E HN 0.600 nan 8.360 nan 0.000 0.460 145 D N 0.793 121.377 120.400 0.305 0.000 2.338 145 D HA -0.027 4.613 4.640 -0.000 0.000 0.255 145 D C 0.672 177.101 176.300 0.216 0.000 1.237 145 D CA 0.076 54.226 54.000 0.250 0.000 0.883 145 D CB 0.764 41.658 40.800 0.156 0.000 1.087 145 D HN 0.037 nan 8.370 nan 0.000 0.485 146 E N 3.071 123.336 120.200 0.110 0.000 2.171 146 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 146 E C 1.019 177.468 176.600 -0.251 0.000 0.997 146 E CA 0.710 56.987 56.400 -0.205 0.000 0.810 146 E CB 0.193 29.741 29.700 -0.253 0.000 0.738 146 E HN 0.539 nan 8.360 nan 0.000 0.467 147 N N 0.140 118.757 118.700 -0.138 0.000 2.443 147 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 147 N C 1.743 177.117 175.510 -0.225 0.000 1.037 147 N CA 0.440 53.402 53.050 -0.147 0.000 0.896 147 N CB 0.053 38.507 38.487 -0.055 0.000 0.959 147 N HN 0.055 nan 8.380 nan 0.000 0.442 148 V N 0.997 120.734 119.914 -0.294 0.000 2.871 148 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 148 V C 2.499 178.101 176.094 -0.820 0.000 1.082 148 V CA 0.780 62.820 62.300 -0.434 0.000 1.105 148 V CB -0.359 31.339 31.823 -0.208 0.000 0.713 148 V HN 0.250 nan 8.190 nan 0.000 0.473 149 R N 0.577 120.410 120.500 -1.111 0.000 2.094 149 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 149 R C 2.402 178.320 176.300 -0.637 0.000 1.137 149 R CA 2.109 57.444 56.100 -1.275 0.000 0.943 149 R CB -0.221 29.457 30.300 -1.038 0.000 0.850 149 R HN 0.407 nan 8.270 nan 0.000 0.433 150 K N 0.278 120.418 120.400 -0.433 0.000 2.074 150 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 150 K C 2.182 178.622 176.600 -0.267 0.000 1.048 150 K CA 2.096 58.219 56.287 -0.274 0.000 0.926 150 K CB -0.016 32.372 32.500 -0.187 0.000 0.713 150 K HN 0.213 nan 8.250 nan 0.000 0.444 151 K N 0.185 120.389 120.400 -0.328 0.000 2.026 151 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 151 K C 2.023 178.355 176.600 -0.446 0.000 1.048 151 K CA 1.335 57.455 56.287 -0.278 0.000 0.929 151 K CB -0.122 32.252 32.500 -0.211 0.000 0.713 151 K HN -0.057 nan 8.250 nan 0.000 0.439 152 V N 1.878 121.335 119.914 -0.762 0.000 2.427 152 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 152 V C 2.141 178.056 176.094 -0.298 0.000 1.051 152 V CA 1.514 63.396 62.300 -0.697 0.000 1.048 152 V CB -0.404 31.065 31.823 -0.591 0.000 0.666 152 V HN 0.270 nan 8.190 nan 0.000 0.456 153 L N -0.761 120.316 121.223 -0.244 0.000 2.072 153 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 153 L C 2.582 179.395 176.870 -0.096 0.000 1.079 153 L CA 1.314 56.071 54.840 -0.137 0.000 0.752 153 L CB -0.589 41.397 42.059 -0.122 0.000 0.906 153 L HN 0.135 nan 8.230 nan 0.000 0.436 154 R N -0.375 120.066 120.500 -0.098 0.000 2.355 154 R HA -0.075 4.265 4.340 -0.000 0.000 0.219 154 R C 1.415 177.710 176.300 -0.008 0.000 1.107 154 R CA 0.712 56.784 56.100 -0.047 0.000 1.021 154 R CB -0.006 30.270 30.300 -0.040 0.000 0.852 154 R HN 0.195 nan 8.270 nan 0.000 0.475 155 S N -1.407 114.290 115.700 -0.005 0.000 2.593 155 S HA 0.191 4.661 4.470 -0.000 0.000 0.236 155 S C 0.802 175.421 174.600 0.033 0.000 0.991 155 S CA 0.392 58.628 58.200 0.059 0.000 0.963 155 S CB 1.598 64.909 63.200 0.186 0.000 0.865 155 S HN 0.598 nan 8.310 nan 0.000 0.488 156 G N 1.446 110.240 108.800 -0.011 0.000 2.179 156 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 156 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 156 G C 0.224 175.095 174.900 -0.049 0.000 0.977 156 G CA 0.144 45.230 45.100 -0.024 0.000 0.641 156 G HN 0.830 nan 8.290 nan 0.000 0.533 157 A N -0.416 122.369 122.820 -0.057 0.000 2.248 157 A HA 0.758 5.078 4.320 -0.000 0.000 0.316 157 A C 0.290 177.787 177.584 -0.144 0.000 1.101 157 A CA -0.456 51.520 52.037 -0.102 0.000 0.875 157 A CB 0.541 19.518 19.000 -0.038 0.000 1.207 157 A HN 0.326 nan 8.150 nan 0.000 0.504 158 N N -0.313 118.236 118.700 -0.252 0.000 2.487 158 N HA 0.446 5.186 4.740 -0.000 0.000 0.292 158 N C -1.614 173.910 175.510 0.023 0.000 1.108 158 N CA -0.010 52.924 53.050 -0.195 0.000 0.956 158 N CB 1.682 39.854 38.487 -0.524 0.000 1.176 158 N HN 0.516 nan 8.380 nan 0.000 0.484 159 F N 1.424 121.344 119.950 -0.050 0.000 2.443 159 F HA 0.444 4.971 4.527 -0.000 0.000 0.335 159 F C -0.710 175.140 175.800 0.084 0.000 1.104 159 F CA -0.739 57.255 58.000 -0.010 0.000 1.013 159 F CB 1.085 40.038 39.000 -0.078 0.000 1.136 159 F HN 0.082 nan 8.300 nan 0.000 0.470 160 V N 5.762 125.217 119.914 -0.765 0.000 2.444 160 V HA 0.193 4.313 4.120 -0.000 0.000 0.294 160 V C -0.445 175.059 176.094 -0.983 0.000 1.022 160 V CA -0.785 61.161 62.300 -0.590 0.000 0.850 160 V CB 1.303 32.994 31.823 -0.220 0.000 0.992 160 V HN 0.760 nan 8.190 nan 0.000 0.426 161 H N 3.770 122.439 119.070 -0.668 0.000 2.846 161 H HA 0.617 5.173 4.556 -0.000 0.000 0.278 161 H C 0.195 175.425 175.328 -0.163 0.000 1.117 161 H CA 0.353 56.211 56.048 -0.317 0.000 1.406 161 H CB 0.814 30.615 29.762 0.065 0.000 1.445 161 H HN 0.882 nan 8.280 nan 0.000 0.469 162 G N 3.326 111.957 108.800 -0.281 0.000 2.608 162 G HA2 0.012 3.972 3.960 -0.000 0.000 0.291 162 G HA3 0.012 3.972 3.960 -0.000 0.000 0.291 162 G C -1.621 173.178 174.900 -0.168 0.000 1.425 162 G CA -0.789 44.167 45.100 -0.239 0.000 0.787 162 G HN 0.530 nan 8.290 nan 0.000 0.484 163 D N 0.713 121.035 120.400 -0.130 0.000 2.411 163 D HA 0.380 5.020 4.640 -0.000 0.000 0.225 163 D C -1.058 175.198 176.300 -0.074 0.000 1.156 163 D CA -2.341 51.610 54.000 -0.082 0.000 0.874 163 D CB 1.773 42.531 40.800 -0.071 0.000 1.034 163 D HN 0.036 nan 8.370 nan 0.000 0.502 164 P HA -0.090 nan 4.420 nan 0.000 0.236 164 P C 0.839 178.083 177.300 -0.094 0.000 1.172 164 P CA 0.787 63.856 63.100 -0.053 0.000 0.759 164 P CB -0.031 31.662 31.700 -0.011 0.000 0.843 165 T N -4.477 110.005 114.554 -0.120 0.000 3.044 165 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 165 T C 0.974 175.500 174.700 -0.291 0.000 1.081 165 T CA -0.259 61.679 62.100 -0.271 0.000 1.040 165 T CB -0.197 68.556 68.868 -0.191 0.000 0.962 165 T HN -0.083 nan 8.240 nan 0.000 0.506 166 R N 1.344 121.753 120.500 -0.152 0.000 2.248 166 R HA 0.460 4.800 4.340 -0.000 0.000 0.328 166 R C 1.120 177.357 176.300 -0.104 0.000 1.067 166 R CA -0.159 55.875 56.100 -0.111 0.000 0.924 166 R CB 0.390 30.645 30.300 -0.076 0.000 1.013 166 R HN 0.009 nan 8.270 nan 0.000 0.454 167 V N 2.849 122.706 119.914 -0.094 0.000 2.282 167 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 167 V C 2.085 178.143 176.094 -0.059 0.000 1.057 167 V CA 2.428 64.684 62.300 -0.073 0.000 1.032 167 V CB -0.615 31.177 31.823 -0.052 0.000 0.645 167 V HN 0.978 nan 8.190 nan 0.000 0.447 168 S N -0.328 115.341 115.700 -0.052 0.000 2.402 168 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 168 S C 1.605 176.171 174.600 -0.057 0.000 1.021 168 S CA 1.532 59.704 58.200 -0.048 0.000 0.974 168 S CB -0.499 62.677 63.200 -0.040 0.000 0.800 168 S HN 0.574 nan 8.310 nan 0.000 0.484 169 D N 1.738 122.098 120.400 -0.066 0.000 2.144 169 D HA 0.088 4.728 4.640 -0.000 0.000 0.200 169 D C 1.914 178.170 176.300 -0.075 0.000 0.978 169 D CA 0.693 54.647 54.000 -0.077 0.000 0.833 169 D CB -0.384 40.363 40.800 -0.089 0.000 0.961 169 D HN 0.366 nan 8.370 nan 0.000 0.470 170 L N 0.690 121.871 121.223 -0.070 0.000 2.017 170 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 170 L C 2.352 179.189 176.870 -0.054 0.000 1.073 170 L CA 1.259 56.063 54.840 -0.060 0.000 0.745 170 L CB -0.351 41.672 42.059 -0.060 0.000 0.894 170 L HN 0.014 nan 8.230 nan 0.000 0.432 171 E N 0.151 120.319 120.200 -0.053 0.000 2.065 171 E HA -0.330 4.020 4.350 -0.000 0.000 0.201 171 E C 2.149 178.711 176.600 -0.064 0.000 1.016 171 E CA 1.730 58.100 56.400 -0.050 0.000 0.818 171 E CB -0.139 29.534 29.700 -0.045 0.000 0.749 171 E HN 0.284 nan 8.360 nan 0.000 0.453 172 K N 0.338 120.696 120.400 -0.070 0.000 2.286 172 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 172 K C 1.567 178.100 176.600 -0.111 0.000 1.045 172 K CA 1.250 57.486 56.287 -0.084 0.000 0.935 172 K CB -0.037 32.417 32.500 -0.076 0.000 0.737 172 K HN 0.109 nan 8.250 nan 0.000 0.460 173 A N 0.852 123.612 122.820 -0.101 0.000 2.275 173 A HA 0.070 4.390 4.320 -0.000 0.000 0.212 173 A C -0.152 177.349 177.584 -0.138 0.000 1.201 173 A CA 0.095 52.062 52.037 -0.117 0.000 0.843 173 A CB -0.037 18.926 19.000 -0.062 0.000 0.873 173 A HN 0.559 nan 8.150 nan 0.000 0.492 174 N N -1.074 117.561 118.700 -0.108 0.000 2.783 174 N HA -0.144 4.596 4.740 -0.000 0.000 0.247 174 N C 0.739 176.305 175.510 0.094 0.000 1.089 174 N CA 0.766 53.791 53.050 -0.041 0.000 0.690 174 N CB -1.663 36.708 38.487 -0.193 0.000 0.991 174 N HN 0.240 nan 8.380 nan 0.000 0.552 175 V N 0.107 120.032 119.914 0.017 0.000 2.407 175 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 175 V C 2.622 178.716 176.094 -0.000 0.000 1.055 175 V CA 2.474 64.775 62.300 0.002 0.000 1.049 175 V CB -0.246 31.567 31.823 -0.016 0.000 0.662 175 V HN 0.433 nan 8.190 nan 0.000 0.455 176 R N 1.138 121.643 120.500 0.007 0.000 2.179 176 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 176 R C 1.963 178.273 176.300 0.016 0.000 1.119 176 R CA 2.447 58.551 56.100 0.006 0.000 0.915 176 R CB -1.185 29.117 30.300 0.002 0.000 0.870 176 R HN 0.471 nan 8.270 nan 0.000 0.432 177 G N -1.202 107.633 108.800 0.059 0.000 3.088 177 G HA2 0.373 4.333 3.960 -0.000 0.000 0.217 177 G HA3 0.373 4.333 3.960 -0.000 0.000 0.217 177 G C -0.008 174.899 174.900 0.013 0.000 1.159 177 G CA 0.183 45.320 45.100 0.062 0.000 0.760 177 G HN 0.622 nan 8.290 nan 0.000 0.550 178 A N 0.187 122.946 122.820 -0.100 0.000 2.507 178 A HA 0.353 4.673 4.320 -0.000 0.000 0.235 178 A C 1.610 179.058 177.584 -0.227 0.000 1.070 178 A CA 0.091 51.879 52.037 -0.415 0.000 0.768 178 A CB 0.322 19.073 19.000 -0.414 0.000 1.011 178 A HN 0.339 nan 8.150 nan 0.000 0.502 179 R N 0.487 120.838 120.500 -0.248 0.000 2.070 179 R HA 0.103 4.443 4.340 -0.000 0.000 0.233 179 R C 0.569 176.822 176.300 -0.077 0.000 1.137 179 R CA 1.674 57.710 56.100 -0.106 0.000 0.945 179 R CB -0.123 30.135 30.300 -0.070 0.000 0.845 179 R HN 0.984 nan 8.270 nan 0.000 0.430 180 A N -0.830 121.938 122.820 -0.087 0.000 2.612 180 A HA 0.543 4.863 4.320 -0.000 0.000 0.293 180 A C -1.599 175.958 177.584 -0.045 0.000 1.075 180 A CA -0.731 51.277 52.037 -0.049 0.000 0.680 180 A CB 2.004 20.992 19.000 -0.021 0.000 1.279 180 A HN 0.005 nan 8.150 nan 0.000 0.411 181 V N 1.450 121.351 119.914 -0.022 0.000 2.487 181 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 181 V C -0.535 175.567 176.094 0.014 0.000 1.028 181 V CA -0.203 62.096 62.300 -0.001 0.000 0.860 181 V CB 1.429 33.249 31.823 -0.005 0.000 0.991 181 V HN 0.681 nan 8.190 nan 0.000 0.427 182 I N 4.737 125.327 120.570 0.033 0.000 2.321 182 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 182 I C -0.520 175.623 176.117 0.045 0.000 0.998 182 I CA -0.608 60.714 61.300 0.037 0.000 1.227 182 I CB 1.807 39.834 38.000 0.045 0.000 1.368 182 I HN 0.304 nan 8.210 nan 0.000 0.466 183 V N 5.683 125.617 119.914 0.034 0.000 2.384 183 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 183 V C -0.296 175.821 176.094 0.038 0.000 1.020 183 V CA -0.527 61.794 62.300 0.036 0.000 0.850 183 V CB 1.400 33.237 31.823 0.024 0.000 0.987 183 V HN 0.749 nan 8.190 nan 0.000 0.436 184 N N 5.103 123.833 118.700 0.050 0.000 2.732 184 N HA 0.429 5.169 4.740 -0.000 0.000 0.247 184 N C -1.158 174.388 175.510 0.060 0.000 1.305 184 N CA -0.236 52.842 53.050 0.048 0.000 0.762 184 N CB 0.637 39.148 38.487 0.040 0.000 1.361 184 N HN 0.587 nan 8.380 nan 0.000 0.545 185 L N 0.695 121.948 121.223 0.050 0.000 2.397 185 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 185 L C 1.498 178.396 176.870 0.046 0.000 1.040 185 L CA -0.774 54.101 54.840 0.058 0.000 0.800 185 L CB 0.779 42.870 42.059 0.054 0.000 1.324 185 L HN 0.375 nan 8.230 nan 0.000 0.469 186 E N -0.245 119.985 120.200 0.051 0.000 2.347 186 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 186 E C -0.112 176.494 176.600 0.009 0.000 1.008 186 E CA 0.519 56.942 56.400 0.039 0.000 0.852 186 E CB 0.237 29.968 29.700 0.052 0.000 0.783 186 E HN 0.580 nan 8.360 nan 0.000 0.505 187 S N -1.010 114.692 115.700 0.004 0.000 2.588 187 S HA 0.212 4.682 4.470 -0.000 0.000 0.275 187 S C -0.012 174.575 174.600 -0.022 0.000 1.130 187 S CA -0.969 57.218 58.200 -0.021 0.000 0.855 187 S CB 1.779 64.973 63.200 -0.011 0.000 1.116 187 S HN -0.234 nan 8.310 nan 0.000 0.472 188 D N 1.716 122.089 120.400 -0.045 0.000 2.149 188 D HA -0.058 4.582 4.640 -0.000 0.000 0.198 188 D C 1.895 178.188 176.300 -0.011 0.000 0.990 188 D CA 1.595 55.573 54.000 -0.036 0.000 0.839 188 D CB -0.456 40.312 40.800 -0.053 0.000 0.948 188 D HN 0.508 nan 8.370 nan 0.000 0.460 189 S N 0.663 116.356 115.700 -0.010 0.000 2.359 189 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 189 S C 1.865 176.488 174.600 0.038 0.000 1.039 189 S CA 1.294 59.493 58.200 -0.001 0.000 1.042 189 S CB -0.243 62.950 63.200 -0.010 0.000 0.915 189 S HN 0.393 nan 8.310 nan 0.000 0.439 190 E N 0.082 120.312 120.200 0.049 0.000 2.106 190 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 190 E C 2.266 178.915 176.600 0.082 0.000 0.984 190 E CA 1.378 57.831 56.400 0.089 0.000 0.806 190 E CB -0.245 29.496 29.700 0.068 0.000 0.750 190 E HN 0.394 nan 8.360 nan 0.000 0.458 191 T N 1.289 115.871 114.554 0.047 0.000 2.708 191 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 191 T C 1.944 176.670 174.700 0.042 0.000 1.037 191 T CA 1.006 63.127 62.100 0.035 0.000 1.146 191 T CB -0.229 68.648 68.868 0.015 0.000 0.865 191 T HN 0.106 nan 8.240 nan 0.000 0.435 192 I N 0.097 120.693 120.570 0.044 0.000 2.264 192 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 192 I C 2.456 178.635 176.117 0.102 0.000 1.111 192 I CA 1.570 62.898 61.300 0.048 0.000 1.382 192 I CB -0.399 37.616 38.000 0.025 0.000 1.060 192 I HN 0.443 nan 8.210 nan 0.000 0.418 193 H N -0.389 118.676 119.070 -0.008 0.000 2.333 193 H HA -0.217 4.339 4.556 0.000 0.000 0.302 193 H C 2.542 177.867 175.328 -0.005 0.000 1.075 193 H CA 1.473 57.517 56.048 -0.006 0.000 1.348 193 H CB 0.163 29.922 29.762 -0.005 0.000 1.393 193 H HN 0.498 nan 8.280 nan 0.000 0.509 194 C N 0.733 120.037 119.300 0.005 0.000 2.413 194 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 194 C C 2.680 177.648 174.990 -0.036 0.000 1.265 194 C CA 1.008 59.984 59.018 -0.069 0.000 1.752 194 C CB -1.323 26.403 27.740 -0.024 0.000 1.998 194 C HN 0.582 nan 8.230 nan 0.000 0.489 195 I N 0.447 121.019 120.570 0.004 0.000 2.202 195 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 195 I C 2.491 178.611 176.117 0.006 0.000 1.091 195 I CA 1.453 62.756 61.300 0.005 0.000 1.368 195 I CB -0.387 37.620 38.000 0.011 0.000 1.058 195 I HN 0.330 nan 8.210 nan 0.000 0.410 196 L N 0.413 121.653 121.223 0.029 0.000 2.081 196 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 196 L C 2.631 179.506 176.870 0.009 0.000 1.080 196 L CA 1.621 56.484 54.840 0.038 0.000 0.754 196 L CB -1.226 40.890 42.059 0.096 0.000 0.893 196 L HN 0.355 nan 8.230 nan 0.000 0.433 197 G N 0.340 109.121 108.800 -0.032 0.000 2.433 197 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 197 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 197 G C 1.564 176.439 174.900 -0.042 0.000 1.186 197 G CA 0.807 45.867 45.100 -0.066 0.000 0.779 197 G HN 0.288 nan 8.290 nan 0.000 0.543 198 I N 0.339 120.888 120.570 -0.035 0.000 2.163 198 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 198 I C 2.906 179.013 176.117 -0.017 0.000 1.085 198 I CA 0.953 62.237 61.300 -0.025 0.000 1.347 198 I CB -0.181 37.807 38.000 -0.020 0.000 1.044 198 I HN 0.011 nan 8.210 nan 0.000 0.408 199 R N 0.746 121.240 120.500 -0.011 0.000 2.200 199 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 199 R C 2.110 178.406 176.300 -0.006 0.000 1.127 199 R CA 0.831 56.927 56.100 -0.006 0.000 0.989 199 R CB -0.434 29.866 30.300 -0.001 0.000 0.869 199 R HN 0.389 nan 8.270 nan 0.000 0.459 200 K N 0.703 121.098 120.400 -0.008 0.000 2.116 200 K HA 0.034 4.353 4.320 -0.000 0.000 0.203 200 K C 2.085 178.679 176.600 -0.011 0.000 1.052 200 K CA 0.716 56.998 56.287 -0.007 0.000 0.952 200 K CB 0.057 32.553 32.500 -0.007 0.000 0.729 200 K HN 0.141 nan 8.250 nan 0.000 0.446 201 I N 0.192 120.753 120.570 -0.016 0.000 2.277 201 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 201 I C 0.693 176.802 176.117 -0.013 0.000 1.094 201 I CA 0.794 62.084 61.300 -0.017 0.000 1.393 201 I CB 0.222 38.208 38.000 -0.022 0.000 1.078 201 I HN 0.004 nan 8.210 nan 0.000 0.417 202 D N 0.115 120.508 120.400 -0.012 0.000 2.602 202 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 202 D C 0.115 176.410 176.300 -0.009 0.000 1.325 202 D CA -0.170 53.824 54.000 -0.010 0.000 0.952 202 D CB 1.474 42.267 40.800 -0.012 0.000 1.317 202 D HN 0.055 nan 8.370 nan 0.000 0.577 203 E N 0.748 120.945 120.200 -0.006 0.000 2.347 203 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 203 E C 1.227 177.824 176.600 -0.004 0.000 1.008 203 E CA 0.675 57.073 56.400 -0.005 0.000 0.852 203 E CB 0.384 30.082 29.700 -0.003 0.000 0.783 203 E HN 0.409 nan 8.360 nan 0.000 0.505 204 S N -0.805 114.892 115.700 -0.005 0.000 2.666 204 S HA 0.137 4.607 4.470 -0.000 0.000 0.239 204 S C 0.374 174.970 174.600 -0.008 0.000 1.031 204 S CA -0.605 57.593 58.200 -0.005 0.000 1.015 204 S CB 0.534 63.733 63.200 -0.003 0.000 0.981 204 S HN 0.029 nan 8.310 nan 0.000 0.547 205 V N 3.095 123.002 119.914 -0.012 0.000 2.655 205 V HA 0.320 4.440 4.120 -0.000 0.000 0.300 205 V C 0.578 176.663 176.094 -0.015 0.000 1.044 205 V CA -0.407 61.883 62.300 -0.018 0.000 1.095 205 V CB 0.452 32.260 31.823 -0.026 0.000 0.952 205 V HN 0.631 nan 8.190 nan 0.000 0.485 206 R N 5.909 126.399 120.500 -0.017 0.000 2.458 206 R HA 0.254 4.594 4.340 -0.000 0.000 0.303 206 R C -0.621 175.672 176.300 -0.011 0.000 1.013 206 R CA 0.350 56.443 56.100 -0.012 0.000 1.026 206 R CB -0.021 30.272 30.300 -0.010 0.000 0.948 206 R HN 0.740 nan 8.270 nan 0.000 0.417 207 I N 6.958 127.524 120.570 -0.006 0.000 2.389 207 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 207 I C -0.385 175.733 176.117 0.001 0.000 0.999 207 I CA -0.681 60.617 61.300 -0.003 0.000 1.129 207 I CB 1.669 39.667 38.000 -0.003 0.000 1.288 207 I HN 0.530 nan 8.210 nan 0.000 0.444 208 I N 5.883 126.456 120.570 0.005 0.000 2.378 208 I HA 0.740 4.910 4.170 -0.000 0.000 0.291 208 I C -0.071 176.053 176.117 0.011 0.000 0.992 208 I CA -0.386 60.918 61.300 0.008 0.000 1.154 208 I CB 1.845 39.851 38.000 0.010 0.000 1.315 208 I HN 0.610 nan 8.210 nan 0.000 0.448 209 A N 5.044 127.870 122.820 0.010 0.000 2.486 209 A HA 0.541 4.861 4.320 -0.000 0.000 0.300 209 A C -0.998 176.595 177.584 0.014 0.000 1.048 209 A CA -0.591 51.454 52.037 0.013 0.000 0.696 209 A CB 1.659 20.664 19.000 0.008 0.000 1.278 209 A HN 0.722 nan 8.150 nan 0.000 0.405 210 E N 1.412 121.625 120.200 0.022 0.000 2.200 210 E HA 0.588 4.938 4.350 -0.000 0.000 0.283 210 E C -0.095 176.517 176.600 0.019 0.000 1.015 210 E CA -0.363 56.056 56.400 0.033 0.000 0.819 210 E CB 1.235 30.967 29.700 0.052 0.000 1.081 210 E HN 0.841 nan 8.360 nan 0.000 0.397 211 A N 3.906 126.736 122.820 0.016 0.000 2.306 211 A HA 0.251 4.571 4.320 -0.000 0.000 0.330 211 A C 0.488 178.044 177.584 -0.047 0.000 1.146 211 A CA -0.490 51.534 52.037 -0.022 0.000 0.827 211 A CB 1.465 20.446 19.000 -0.031 0.000 1.178 211 A HN 0.910 nan 8.150 nan 0.000 0.490 212 E N 0.871 120.979 120.200 -0.154 0.000 2.110 212 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 212 E C 0.219 176.691 176.600 -0.214 0.000 0.944 212 E CA -0.071 56.102 56.400 -0.378 0.000 0.899 212 E CB 0.234 29.607 29.700 -0.545 0.000 0.907 212 E HN 0.720 nan 8.360 nan 0.000 0.473 213 R N 0.093 120.511 120.500 -0.137 0.000 2.490 213 R HA 0.111 4.451 4.340 -0.000 0.000 0.278 213 R C 0.688 177.010 176.300 0.035 0.000 1.069 213 R CA -0.222 55.859 56.100 -0.033 0.000 1.080 213 R CB 0.531 30.811 30.300 -0.034 0.000 1.030 213 R HN 0.254 nan 8.270 nan 0.000 0.491 214 Y N 2.685 122.974 120.300 -0.019 0.000 2.114 214 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 214 Y C 1.952 177.848 175.900 -0.007 0.000 1.143 214 Y CA 2.255 60.353 58.100 -0.003 0.000 1.135 214 Y CB 0.021 38.485 38.460 0.007 0.000 0.980 214 Y HN 0.747 nan 8.280 nan 0.000 0.499 215 E N -0.786 119.478 120.200 0.107 0.000 2.301 215 E HA -0.280 4.069 4.350 -0.000 0.000 0.202 215 E C 1.148 177.705 176.600 -0.071 0.000 1.017 215 E CA 1.610 58.023 56.400 0.023 0.000 0.831 215 E CB -0.501 29.236 29.700 0.061 0.000 0.742 215 E HN 0.489 nan 8.360 nan 0.000 0.491 216 N N 0.216 118.864 118.700 -0.087 0.000 2.299 216 N HA 0.141 4.881 4.740 -0.000 0.000 0.187 216 N C 1.610 177.053 175.510 -0.112 0.000 1.099 216 N CA 0.181 53.181 53.050 -0.083 0.000 0.867 216 N CB 0.141 38.592 38.487 -0.059 0.000 0.974 216 N HN 0.266 nan 8.380 nan 0.000 0.477 217 I N 1.375 121.833 120.570 -0.187 0.000 2.091 217 I HA -0.271 3.899 4.170 -0.000 0.000 0.239 217 I C 2.322 178.357 176.117 -0.136 0.000 1.061 217 I CA 1.277 62.466 61.300 -0.184 0.000 1.317 217 I CB -0.154 37.673 38.000 -0.288 0.000 1.031 217 I HN -0.018 nan 8.210 nan 0.000 0.401 218 E N 0.569 120.678 120.200 -0.150 0.000 2.130 218 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 218 E C 2.206 178.770 176.600 -0.060 0.000 0.998 218 E CA 1.307 57.652 56.400 -0.090 0.000 0.806 218 E CB -0.235 29.420 29.700 -0.076 0.000 0.738 218 E HN 0.510 nan 8.360 nan 0.000 0.459 219 Q N -0.289 119.475 119.800 -0.060 0.000 2.123 219 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 219 Q C 2.483 178.465 176.000 -0.030 0.000 0.966 219 Q CA 0.538 56.317 55.803 -0.039 0.000 0.845 219 Q CB -0.175 28.541 28.738 -0.036 0.000 0.907 219 Q HN 0.366 nan 8.270 nan 0.000 0.439 220 L N 0.004 121.205 121.223 -0.037 0.000 2.056 220 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 220 L C 2.612 179.470 176.870 -0.020 0.000 1.078 220 L CA 1.104 55.930 54.840 -0.024 0.000 0.749 220 L CB -0.519 41.525 42.059 -0.026 0.000 0.901 220 L HN 0.212 nan 8.230 nan 0.000 0.433 221 R N -0.239 120.244 120.500 -0.028 0.000 2.097 221 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 221 R C 2.383 178.674 176.300 -0.016 0.000 1.135 221 R CA 1.863 57.950 56.100 -0.022 0.000 0.934 221 R CB -0.427 29.856 30.300 -0.029 0.000 0.846 221 R HN 0.254 nan 8.270 nan 0.000 0.431 222 M N 0.658 120.248 119.600 -0.017 0.000 2.106 222 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 222 M C 1.984 178.280 176.300 -0.006 0.000 1.068 222 M CA 2.302 57.595 55.300 -0.011 0.000 1.100 222 M CB -0.557 32.035 32.600 -0.013 0.000 1.351 222 M HN 0.223 nan 8.290 nan 0.000 0.404 223 A N -0.839 121.978 122.820 -0.004 0.000 2.067 223 A HA 0.196 4.516 4.320 -0.000 0.000 0.219 223 A C 1.732 179.318 177.584 0.003 0.000 1.158 223 A CA 1.684 53.723 52.037 0.004 0.000 0.661 223 A CB -0.773 18.232 19.000 0.010 0.000 0.801 223 A HN 0.940 nan 8.150 nan 0.000 0.452 224 G N -2.999 105.800 108.800 -0.002 0.000 2.174 224 G HA2 0.300 4.260 3.960 -0.000 0.000 0.140 224 G HA3 0.300 4.260 3.960 -0.000 0.000 0.140 224 G C 0.148 175.046 174.900 -0.003 0.000 1.031 224 G CA -0.007 45.092 45.100 -0.002 0.000 0.728 224 G HN 1.322 nan 8.290 nan 0.000 0.496 225 A N 0.362 123.179 122.820 -0.005 0.000 2.409 225 A HA 0.585 4.905 4.320 -0.000 0.000 0.262 225 A C 1.095 178.677 177.584 -0.004 0.000 1.113 225 A CA 0.564 52.598 52.037 -0.004 0.000 0.790 225 A CB 0.393 19.389 19.000 -0.007 0.000 1.046 225 A HN 0.162 nan 8.150 nan 0.000 0.496 226 D N 0.328 120.727 120.400 -0.002 0.000 2.183 226 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 226 D C 0.429 176.729 176.300 0.000 0.000 0.962 226 D CA 1.282 55.282 54.000 -0.001 0.000 0.849 226 D CB 0.346 41.146 40.800 0.000 0.000 0.978 226 D HN 0.615 nan 8.370 nan 0.000 0.488 227 Q N 0.462 120.262 119.800 0.001 0.000 2.323 227 Q HA 0.407 4.747 4.340 -0.000 0.000 0.271 227 Q C -1.451 174.549 176.000 0.001 0.000 1.048 227 Q CA -0.561 55.243 55.803 0.002 0.000 0.792 227 Q CB 2.553 31.294 28.738 0.006 0.000 1.280 227 Q HN -0.247 nan 8.270 nan 0.000 0.441 228 V N 4.856 124.769 119.914 -0.002 0.000 2.630 228 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 228 V C -0.306 175.792 176.094 0.007 0.000 1.046 228 V CA -0.641 61.657 62.300 -0.004 0.000 0.934 228 V CB 1.807 33.617 31.823 -0.021 0.000 1.003 228 V HN 0.760 nan 8.190 nan 0.000 0.451 229 I N 2.065 122.645 120.570 0.016 0.000 2.533 229 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 229 I C -0.181 175.969 176.117 0.054 0.000 1.056 229 I CA -0.194 61.125 61.300 0.032 0.000 1.057 229 I CB 2.304 40.323 38.000 0.031 0.000 1.240 229 I HN 0.468 nan 8.210 nan 0.000 0.423 230 S N 7.001 122.743 115.700 0.071 0.000 2.468 230 S HA 0.261 4.731 4.470 -0.000 0.000 0.190 230 S C -1.884 172.810 174.600 0.157 0.000 1.445 230 S CA -1.079 57.191 58.200 0.116 0.000 1.084 230 S CB 0.406 63.674 63.200 0.113 0.000 1.175 230 S HN 0.468 nan 8.310 nan 0.000 0.484 231 P HA -0.011 nan 4.420 nan 0.000 0.218 231 P C 0.838 178.210 177.300 0.121 0.000 1.149 231 P CA 1.015 64.184 63.100 0.115 0.000 0.817 231 P CB -0.006 31.724 31.700 0.051 0.000 0.785 232 F N -1.285 118.677 119.950 0.021 0.000 2.416 232 F HA -0.073 4.454 4.527 -0.000 0.000 0.296 232 F C 2.270 178.091 175.800 0.034 0.000 1.099 232 F CA 0.360 58.373 58.000 0.022 0.000 1.427 232 F CB -0.725 38.289 39.000 0.023 0.000 1.079 232 F HN -0.297 nan 8.300 nan 0.000 0.536 233 V N 0.394 120.467 119.914 0.265 0.000 2.323 233 V HA -0.265 3.855 4.120 -0.000 0.000 0.244 233 V C 2.213 178.381 176.094 0.123 0.000 1.041 233 V CA 1.569 63.981 62.300 0.187 0.000 1.025 233 V CB -0.446 31.519 31.823 0.236 0.000 0.656 233 V HN 0.252 nan 8.190 nan 0.000 0.451 234 I N -0.174 120.463 120.570 0.111 0.000 2.118 234 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 234 I C 2.758 178.899 176.117 0.040 0.000 1.070 234 I CA 1.938 63.279 61.300 0.068 0.000 1.327 234 I CB -0.482 37.551 38.000 0.054 0.000 1.034 234 I HN 0.279 nan 8.210 nan 0.000 0.405 235 S N 0.511 116.224 115.700 0.022 0.000 2.359 235 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 235 S C 2.140 176.745 174.600 0.008 0.000 1.038 235 S CA 1.882 60.073 58.200 -0.014 0.000 1.051 235 S CB -0.872 62.281 63.200 -0.079 0.000 0.944 235 S HN 0.611 nan 8.310 nan 0.000 0.433 236 G N 0.988 109.812 108.800 0.039 0.000 2.475 236 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 236 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 236 G C 1.539 176.451 174.900 0.021 0.000 1.125 236 G CA 1.070 46.192 45.100 0.037 0.000 0.755 236 G HN 0.388 nan 8.290 nan 0.000 0.565 237 R N 0.050 120.565 120.500 0.025 0.000 2.075 237 R HA 0.116 4.456 4.340 -0.000 0.000 0.230 237 R C 2.721 179.029 176.300 0.014 0.000 1.140 237 R CA 1.024 57.134 56.100 0.016 0.000 0.928 237 R CB -0.950 29.365 30.300 0.025 0.000 0.834 237 R HN 0.385 nan 8.270 nan 0.000 0.429 238 L N -0.048 121.186 121.223 0.017 0.000 2.129 238 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 238 L C 2.399 179.270 176.870 0.001 0.000 1.087 238 L CA 1.306 56.154 54.840 0.013 0.000 0.757 238 L CB -0.429 41.638 42.059 0.013 0.000 0.896 238 L HN 0.288 nan 8.230 nan 0.000 0.434 239 M N -0.443 119.155 119.600 -0.003 0.000 2.059 239 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 239 M C 2.687 178.983 176.300 -0.008 0.000 1.072 239 M CA 2.366 57.661 55.300 -0.009 0.000 1.117 239 M CB -0.431 32.165 32.600 -0.007 0.000 1.320 239 M HN 0.390 nan 8.290 nan 0.000 0.408 240 S N 0.157 115.854 115.700 -0.004 0.000 2.402 240 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 240 S C 1.879 176.476 174.600 -0.005 0.000 1.021 240 S CA 0.701 58.898 58.200 -0.005 0.000 0.974 240 S CB -0.466 62.731 63.200 -0.005 0.000 0.800 240 S HN 0.374 nan 8.310 nan 0.000 0.484 241 R N 1.252 121.751 120.500 -0.001 0.000 2.235 241 R HA 0.233 4.573 4.340 -0.000 0.000 0.213 241 R C 1.363 177.661 176.300 -0.005 0.000 1.059 241 R CA 0.752 56.854 56.100 0.002 0.000 0.997 241 R CB -0.827 29.480 30.300 0.013 0.000 0.884 241 R HN 0.443 nan 8.270 nan 0.000 0.462 242 S N 0.735 116.427 115.700 -0.013 0.000 2.577 242 S HA 0.231 4.701 4.470 -0.000 0.000 0.219 242 S C 1.641 176.219 174.600 -0.037 0.000 0.962 242 S CA -0.253 57.929 58.200 -0.031 0.000 0.921 242 S CB 0.079 63.259 63.200 -0.034 0.000 0.789 242 S HN 0.185 nan 8.310 nan 0.000 0.497 243 I N 1.345 121.900 120.570 -0.025 0.000 2.454 243 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 243 I C 1.559 177.658 176.117 -0.029 0.000 1.156 243 I CA 1.116 62.402 61.300 -0.024 0.000 1.433 243 I CB -0.017 37.973 38.000 -0.016 0.000 1.082 243 I HN 0.227 nan 8.210 nan 0.000 0.432 244 D N -0.182 120.198 120.400 -0.032 0.000 2.943 244 D HA -0.013 4.627 4.640 -0.000 0.000 0.282 244 D C 1.386 177.643 176.300 -0.072 0.000 1.148 244 D CA 0.823 54.800 54.000 -0.037 0.000 1.006 244 D CB 0.031 40.822 40.800 -0.016 0.000 1.168 244 D HN 0.136 nan 8.370 nan 0.000 0.450 245 D N -0.732 119.612 120.400 -0.093 0.000 2.840 245 D HA 0.213 4.853 4.640 -0.000 0.000 0.277 245 D C 1.152 177.248 176.300 -0.340 0.000 1.066 245 D CA 1.311 55.181 54.000 -0.216 0.000 0.979 245 D CB 0.094 40.828 40.800 -0.110 0.000 1.157 245 D HN 0.233 nan 8.370 nan 0.000 0.466 246 G N 0.315 109.000 108.800 -0.192 0.000 2.221 246 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.265 246 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.265 246 G C 0.541 175.351 174.900 -0.151 0.000 1.041 246 G CA 0.652 45.667 45.100 -0.141 0.000 0.807 246 G HN 0.320 nan 8.290 nan 0.000 0.502 247 Y N -0.413 119.902 120.300 0.025 0.000 2.224 247 Y HA -0.066 4.484 4.550 -0.000 0.000 0.289 247 Y C 2.627 178.567 175.900 0.067 0.000 1.146 247 Y CA 1.834 59.957 58.100 0.038 0.000 1.182 247 Y CB -0.072 38.398 38.460 0.017 0.000 0.983 247 Y HN 0.559 nan 8.280 nan 0.000 0.524 248 E N 0.507 120.820 120.200 0.189 0.000 2.021 248 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 248 E C 2.445 179.155 176.600 0.183 0.000 1.015 248 E CA 1.327 57.824 56.400 0.163 0.000 0.824 248 E CB -0.319 29.443 29.700 0.103 0.000 0.762 248 E HN 0.385 nan 8.360 nan 0.000 0.454 249 A N 0.835 123.715 122.820 0.101 0.000 1.958 249 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 249 A C 2.235 179.858 177.584 0.065 0.000 1.178 249 A CA 2.150 54.224 52.037 0.062 0.000 0.642 249 A CB -0.707 18.302 19.000 0.015 0.000 0.816 249 A HN 0.483 nan 8.150 nan 0.000 0.453 250 M N -2.205 117.446 119.600 0.085 0.000 2.086 250 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 250 M C 2.016 178.393 176.300 0.129 0.000 1.067 250 M CA 2.183 57.537 55.300 0.090 0.000 1.116 250 M CB -0.264 32.407 32.600 0.119 0.000 1.348 250 M HN 0.569 nan 8.290 nan 0.000 0.407 251 F N 0.064 120.042 119.950 0.047 0.000 2.102 251 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 251 F C 1.832 177.644 175.800 0.020 0.000 1.105 251 F CA 1.694 59.716 58.000 0.036 0.000 1.239 251 F CB -0.659 38.365 39.000 0.040 0.000 0.991 251 F HN -0.118 nan 8.300 nan 0.000 0.474 252 V N 0.600 120.492 119.914 -0.037 0.000 2.255 252 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 252 V C 2.553 178.541 176.094 -0.177 0.000 1.051 252 V CA 2.130 64.334 62.300 -0.160 0.000 1.018 252 V CB -0.829 30.998 31.823 0.007 0.000 0.641 252 V HN 0.362 nan 8.190 nan 0.000 0.445 253 Q N -0.184 119.560 119.800 -0.093 0.000 2.135 253 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 253 Q C 1.667 177.603 176.000 -0.107 0.000 0.981 253 Q CA 1.588 57.342 55.803 -0.083 0.000 0.856 253 Q CB -0.426 28.285 28.738 -0.046 0.000 0.902 253 Q HN 0.667 nan 8.270 nan 0.000 0.425 254 D N -0.935 119.387 120.400 -0.130 0.000 2.368 254 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 254 D C 1.003 177.201 176.300 -0.171 0.000 1.112 254 D CA 0.088 54.022 54.000 -0.110 0.000 0.834 254 D CB 1.022 41.794 40.800 -0.047 0.000 0.953 254 D HN 0.016 nan 8.370 nan 0.000 0.505 255 V N -0.373 119.371 119.914 -0.283 0.000 3.193 255 V HA 0.014 4.134 4.120 -0.000 0.000 0.237 255 V C 1.616 177.566 176.094 -0.240 0.000 1.447 255 V CA 0.163 62.267 62.300 -0.327 0.000 1.227 255 V CB 0.862 32.274 31.823 -0.685 0.000 1.040 255 V HN -0.001 nan 8.190 nan 0.000 0.458 256 L N 0.081 121.163 121.223 -0.236 0.000 2.357 256 L HA 0.420 4.760 4.340 -0.000 0.000 0.211 256 L C 2.118 178.927 176.870 -0.101 0.000 1.075 256 L CA 1.790 56.543 54.840 -0.144 0.000 0.830 256 L CB -0.370 41.613 42.059 -0.127 0.000 0.996 256 L HN 0.307 nan 8.230 nan 0.000 0.467 257 A N -0.683 122.075 122.820 -0.104 0.000 1.997 257 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 257 A C 2.056 179.600 177.584 -0.067 0.000 1.458 257 A CA 0.329 52.320 52.037 -0.077 0.000 0.692 257 A CB -0.297 18.659 19.000 -0.074 0.000 1.145 257 A HN 0.240 nan 8.150 nan 0.000 0.515 258 E N -0.263 119.896 120.200 -0.068 0.000 2.216 258 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 258 E C -0.460 176.110 176.600 -0.049 0.000 0.988 258 E CA 0.435 56.804 56.400 -0.052 0.000 0.834 258 E CB -0.012 29.661 29.700 -0.046 0.000 0.772 258 E HN 0.590 nan 8.360 nan 0.000 0.479 259 E N 0.032 120.194 120.200 -0.062 0.000 2.269 259 E HA -0.228 4.122 4.350 -0.000 0.000 0.223 259 E C 0.752 177.332 176.600 -0.035 0.000 1.244 259 E CA 0.274 56.642 56.400 -0.053 0.000 0.713 259 E CB -1.125 28.550 29.700 -0.042 0.000 1.178 259 E HN 0.337 nan 8.360 nan 0.000 0.370 260 S N -2.232 113.449 115.700 -0.033 0.000 2.461 260 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 260 S C 1.576 176.171 174.600 -0.009 0.000 1.005 260 S CA 1.266 59.455 58.200 -0.018 0.000 0.942 260 S CB 0.651 63.842 63.200 -0.015 0.000 0.776 260 S HN 0.427 nan 8.310 nan 0.000 0.514 261 T N -0.390 114.159 114.554 -0.009 0.000 3.469 261 T HA 0.425 4.775 4.350 -0.000 0.000 0.242 261 T C 0.196 174.900 174.700 0.007 0.000 0.994 261 T CA -0.270 61.833 62.100 0.005 0.000 1.152 261 T CB 0.198 69.077 68.868 0.019 0.000 1.205 261 T HN 0.229 nan 8.240 nan 0.000 0.372 262 R N 0.478 120.979 120.500 0.003 0.000 2.810 262 R HA 0.840 5.180 4.340 -0.000 0.000 0.245 262 R C -0.591 175.694 176.300 -0.025 0.000 1.168 262 R CA -0.737 55.367 56.100 0.007 0.000 1.096 262 R CB 1.040 31.365 30.300 0.041 0.000 1.259 262 R HN 0.386 nan 8.270 nan 0.000 0.518 263 R N 0.100 120.589 120.500 -0.017 0.000 2.692 263 R HA 0.379 4.719 4.340 -0.000 0.000 0.269 263 R C -1.363 174.928 176.300 -0.015 0.000 1.030 263 R CA -0.664 55.417 56.100 -0.032 0.000 0.882 263 R CB 1.611 31.901 30.300 -0.017 0.000 1.250 263 R HN 0.549 nan 8.270 nan 0.000 0.465 264 M N 2.597 122.183 119.600 -0.024 0.000 2.368 264 M HA 0.525 5.005 4.480 -0.000 0.000 0.311 264 M C -1.104 175.201 176.300 0.008 0.000 1.168 264 M CA -0.518 54.783 55.300 0.003 0.000 1.044 264 M CB 1.619 34.218 32.600 -0.003 0.000 1.506 264 M HN 0.438 nan 8.290 nan 0.000 0.475 265 V N 0.083 120.009 119.914 0.020 0.000 2.891 265 V HA 0.505 4.625 4.120 -0.000 0.000 0.304 265 V C -1.409 174.698 176.094 0.022 0.000 1.171 265 V CA -1.031 61.280 62.300 0.018 0.000 0.943 265 V CB 1.679 33.513 31.823 0.019 0.000 1.037 265 V HN 0.856 nan 8.190 nan 0.000 0.427 266 E N 2.224 122.435 120.200 0.018 0.000 2.156 266 E HA 0.719 5.069 4.350 -0.000 0.000 0.279 266 E C -1.299 175.310 176.600 0.015 0.000 0.965 266 E CA -0.764 55.649 56.400 0.020 0.000 0.789 266 E CB 2.557 32.269 29.700 0.020 0.000 1.098 266 E HN 0.580 nan 8.360 nan 0.000 0.397 267 V N 4.964 124.886 119.914 0.013 0.000 2.525 267 V HA 0.304 4.424 4.120 -0.000 0.000 0.299 267 V C -2.248 173.844 176.094 -0.004 0.000 1.034 267 V CA -1.922 60.379 62.300 0.003 0.000 0.863 267 V CB 1.759 33.581 31.823 -0.002 0.000 0.999 267 V HN 0.608 nan 8.190 nan 0.000 0.423 268 P HA 0.372 nan 4.420 nan 0.000 0.277 268 P C -0.504 176.783 177.300 -0.022 0.000 1.240 268 P CA -0.303 62.797 63.100 -0.001 0.000 0.798 268 P CB 1.325 33.029 31.700 0.005 0.000 0.979 269 I N 4.270 124.828 120.570 -0.021 0.000 2.308 269 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 269 I C -1.856 174.246 176.117 -0.025 0.000 1.078 269 I CA -2.088 59.184 61.300 -0.047 0.000 1.292 269 I CB 0.352 38.323 38.000 -0.048 0.000 1.423 269 I HN 0.182 nan 8.210 nan 0.000 0.493 270 P HA -0.025 nan 4.420 nan 0.000 0.268 270 P C 0.763 178.053 177.300 -0.016 0.000 1.208 270 P CA -0.195 62.892 63.100 -0.021 0.000 0.777 270 P CB 0.554 32.237 31.700 -0.028 0.000 0.875 271 E N 1.083 121.278 120.200 -0.008 0.000 2.253 271 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 271 E C 1.634 178.228 176.600 -0.010 0.000 1.014 271 E CA 1.788 58.185 56.400 -0.005 0.000 0.823 271 E CB -0.535 29.163 29.700 -0.003 0.000 0.736 271 E HN 0.672 nan 8.360 nan 0.000 0.478 272 G N -0.256 108.534 108.800 -0.017 0.000 2.713 272 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.170 272 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.170 272 G C 1.042 175.926 174.900 -0.028 0.000 1.724 272 G CA 0.777 45.863 45.100 -0.023 0.000 0.892 272 G HN 0.314 nan 8.290 nan 0.000 0.376 273 S N -2.843 112.832 115.700 -0.043 0.000 4.174 273 S HA 0.306 4.776 4.470 -0.000 0.000 0.210 273 S C 1.345 175.898 174.600 -0.079 0.000 1.163 273 S CA 0.664 58.834 58.200 -0.049 0.000 1.560 273 S CB -0.135 63.038 63.200 -0.044 0.000 1.473 273 S HN 0.499 nan 8.310 nan 0.000 0.742 274 K N 0.101 120.442 120.400 -0.099 0.000 3.074 274 K HA -0.267 4.053 4.320 -0.000 0.000 0.194 274 K C 1.128 177.646 176.600 -0.137 0.000 0.817 274 K CA 2.369 58.569 56.287 -0.145 0.000 0.879 274 K CB -0.846 31.508 32.500 -0.244 0.000 1.612 274 K HN 0.495 nan 8.250 nan 0.000 0.587 275 L N 0.639 121.781 121.223 -0.136 0.000 2.728 275 L HA 0.109 4.449 4.340 -0.000 0.000 0.238 275 L C 0.169 177.064 176.870 0.041 0.000 1.143 275 L CA -0.303 54.498 54.840 -0.065 0.000 0.937 275 L CB 0.324 42.288 42.059 -0.158 0.000 1.225 275 L HN 0.141 nan 8.230 nan 0.000 0.507 276 E N 1.303 121.510 120.200 0.012 0.000 2.585 276 E HA 0.000 4.350 4.350 -0.000 0.000 0.252 276 E C 1.125 177.751 176.600 0.043 0.000 0.981 276 E CA 1.023 57.444 56.400 0.034 0.000 0.943 276 E CB 0.699 30.404 29.700 0.007 0.000 0.923 276 E HN 0.429 nan 8.360 nan 0.000 0.486 277 G N 2.602 111.433 108.800 0.052 0.000 2.189 277 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 277 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 277 G C 0.404 175.326 174.900 0.036 0.000 0.975 277 G CA 0.401 45.514 45.100 0.021 0.000 0.644 277 G HN 0.423 nan 8.290 nan 0.000 0.537 278 V N 2.023 121.996 119.914 0.099 0.000 2.498 278 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 278 V C 1.237 177.413 176.094 0.136 0.000 1.048 278 V CA 0.019 62.394 62.300 0.124 0.000 0.967 278 V CB 1.434 33.352 31.823 0.158 0.000 0.988 278 V HN 0.898 nan 8.190 nan 0.000 0.473 279 S N 4.090 119.824 115.700 0.058 0.000 2.593 279 S HA 0.164 4.634 4.470 -0.000 0.000 0.269 279 S C 1.378 176.001 174.600 0.037 0.000 1.334 279 S CA -0.031 58.160 58.200 -0.015 0.000 1.015 279 S CB 1.474 64.670 63.200 -0.007 0.000 0.912 279 S HN 1.110 nan 8.310 nan 0.000 0.541 280 V N 1.129 120.995 119.914 -0.079 0.000 2.407 280 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 280 V C 2.065 178.235 176.094 0.128 0.000 1.055 280 V CA 1.884 64.214 62.300 0.050 0.000 1.049 280 V CB -1.293 30.508 31.823 -0.036 0.000 0.662 280 V HN 0.837 nan 8.190 nan 0.000 0.455 281 L N 1.247 122.514 121.223 0.072 0.000 2.012 281 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 281 L C 2.315 179.242 176.870 0.096 0.000 1.073 281 L CA 2.655 57.538 54.840 0.073 0.000 0.748 281 L CB -1.024 41.062 42.059 0.045 0.000 0.891 281 L HN 0.333 nan 8.230 nan 0.000 0.431 282 D N -0.267 120.194 120.400 0.102 0.000 2.117 282 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 282 D C 2.184 178.587 176.300 0.172 0.000 0.982 282 D CA 1.414 55.483 54.000 0.114 0.000 0.828 282 D CB -0.113 40.745 40.800 0.096 0.000 0.967 282 D HN 0.517 nan 8.370 nan 0.000 0.464 283 A N 0.840 123.807 122.820 0.245 0.000 1.940 283 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 283 A C 0.941 178.702 177.584 0.295 0.000 1.176 283 A CA 1.597 53.844 52.037 0.350 0.000 0.631 283 A CB -0.307 18.993 19.000 0.499 0.000 0.814 283 A HN 0.196 nan 8.150 nan 0.000 0.446 284 D N -1.751 118.772 120.400 0.205 0.000 2.723 284 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 284 D C 0.611 176.950 176.300 0.065 0.000 1.138 284 D CA 0.918 54.987 54.000 0.116 0.000 0.676 284 D CB -1.634 39.208 40.800 0.070 0.000 1.069 284 D HN 0.550 nan 8.370 nan 0.000 0.430 285 I N -0.704 119.943 120.570 0.129 0.000 2.264 285 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 285 I C 2.335 178.476 176.117 0.040 0.000 1.111 285 I CA 1.290 62.631 61.300 0.068 0.000 1.382 285 I CB -0.480 37.616 38.000 0.160 0.000 1.060 285 I HN 0.409 nan 8.210 nan 0.000 0.418 286 H N 1.218 120.285 119.070 -0.005 0.000 2.353 286 H HA -0.195 4.361 4.556 -0.000 0.000 0.300 286 H C 1.543 176.844 175.328 -0.046 0.000 1.090 286 H CA 2.013 58.051 56.048 -0.018 0.000 1.327 286 H CB 0.229 29.991 29.762 0.001 0.000 1.383 286 H HN 0.309 nan 8.280 nan 0.000 0.508 287 D N -0.311 119.999 120.400 -0.150 0.000 2.162 287 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 287 D C 2.419 178.595 176.300 -0.206 0.000 0.967 287 D CA 0.703 54.575 54.000 -0.212 0.000 0.840 287 D CB 0.109 40.841 40.800 -0.112 0.000 0.972 287 D HN 0.179 nan 8.370 nan 0.000 0.482 288 V N 0.151 119.921 119.914 -0.240 0.000 2.379 288 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 288 V C 2.138 178.065 176.094 -0.279 0.000 1.044 288 V CA 1.868 63.964 62.300 -0.339 0.000 1.036 288 V CB -0.511 30.874 31.823 -0.730 0.000 0.664 288 V HN 0.223 nan 8.190 nan 0.000 0.453 289 T N -1.416 112.999 114.554 -0.233 0.000 3.046 289 T HA 0.354 4.704 4.350 -0.000 0.000 0.242 289 T C 1.550 176.200 174.700 -0.085 0.000 1.018 289 T CA 1.084 63.103 62.100 -0.135 0.000 1.131 289 T CB 0.559 69.381 68.868 -0.077 0.000 0.904 289 T HN 0.710 nan 8.240 nan 0.000 0.459 290 G N 1.077 109.818 108.800 -0.097 0.000 2.194 290 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 290 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 290 G C 0.216 175.198 174.900 0.137 0.000 0.987 290 G CA -0.043 45.015 45.100 -0.069 0.000 0.635 290 G HN 0.529 nan 8.290 nan 0.000 0.520 291 V N 2.148 122.146 119.914 0.141 0.000 2.530 291 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 291 V C 1.054 177.265 176.094 0.196 0.000 1.048 291 V CA -0.247 62.141 62.300 0.146 0.000 0.997 291 V CB 1.360 33.234 31.823 0.084 0.000 0.987 291 V HN 0.307 nan 8.190 nan 0.000 0.477 292 I N 6.566 127.196 120.570 0.099 0.000 2.379 292 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 292 I C 0.151 176.274 176.117 0.010 0.000 1.063 292 I CA -0.029 61.249 61.300 -0.037 0.000 1.351 292 I CB 0.633 38.577 38.000 -0.093 0.000 1.410 292 I HN 0.474 nan 8.210 nan 0.000 0.505 293 I N 7.005 127.586 120.570 0.018 0.000 2.692 293 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 293 I C 0.933 177.058 176.117 0.013 0.000 1.159 293 I CA 0.575 61.902 61.300 0.045 0.000 1.423 293 I CB 0.595 38.647 38.000 0.086 0.000 1.380 293 I HN 0.610 nan 8.210 nan 0.000 0.580 294 I N 2.485 123.068 120.570 0.022 0.000 4.471 294 I HA 0.378 4.548 4.170 -0.000 0.000 0.326 294 I C 0.839 176.955 176.117 -0.003 0.000 1.300 294 I CA 0.175 61.479 61.300 0.007 0.000 1.237 294 I CB 0.867 38.882 38.000 0.025 0.000 1.195 294 I HN 0.808 nan 8.210 nan 0.000 0.427 295 G N -0.029 108.776 108.800 0.008 0.000 2.451 295 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 295 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 295 G C -1.944 172.962 174.900 0.010 0.000 1.427 295 G CA -0.392 44.697 45.100 -0.018 0.000 0.792 295 G HN -0.285 nan 8.290 nan 0.000 0.498 296 V N 0.326 120.219 119.914 -0.036 0.000 2.444 296 V HA 0.713 4.833 4.120 -0.000 0.000 0.294 296 V C 0.831 176.944 176.094 0.032 0.000 1.022 296 V CA -0.092 62.228 62.300 0.034 0.000 0.850 296 V CB 1.496 33.326 31.823 0.011 0.000 0.992 296 V HN 1.228 nan 8.190 nan 0.000 0.426 297 G N 3.257 112.097 108.800 0.068 0.000 2.333 297 G HA2 0.528 4.488 3.960 -0.000 0.000 0.290 297 G HA3 0.528 4.488 3.960 -0.000 0.000 0.290 297 G C -0.165 174.791 174.900 0.093 0.000 1.150 297 G CA -0.424 44.714 45.100 0.063 0.000 0.895 297 G HN 0.667 nan 8.290 nan 0.000 0.444 298 R N 2.461 123.014 120.500 0.090 0.000 2.585 298 R HA 0.477 4.817 4.340 -0.000 0.000 0.278 298 R C 0.500 176.843 176.300 0.072 0.000 1.663 298 R CA 0.079 56.244 56.100 0.107 0.000 1.592 298 R CB 0.050 30.446 30.300 0.160 0.000 1.200 298 R HN 1.185 nan 8.270 nan 0.000 0.611 299 G N 3.244 112.078 108.800 0.057 0.000 2.269 299 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 299 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 299 G C -0.095 174.826 174.900 0.035 0.000 0.761 299 G CA 0.519 45.643 45.100 0.041 0.000 1.141 299 G HN 0.826 nan 8.290 nan 0.000 0.319 300 D N -1.130 119.288 120.400 0.030 0.000 2.705 300 D HA -0.181 4.459 4.640 -0.000 0.000 0.187 300 D C 0.569 176.884 176.300 0.025 0.000 1.015 300 D CA 2.314 56.328 54.000 0.024 0.000 1.030 300 D CB -0.775 40.037 40.800 0.020 0.000 1.100 300 D HN 0.966 nan 8.370 nan 0.000 0.439 301 E N -0.042 120.177 120.200 0.032 0.000 2.156 301 E HA 0.536 4.886 4.350 -0.000 0.000 0.279 301 E C -1.250 175.367 176.600 0.028 0.000 0.965 301 E CA -0.823 55.596 56.400 0.031 0.000 0.789 301 E CB 1.096 30.822 29.700 0.044 0.000 1.098 301 E HN 0.163 nan 8.360 nan 0.000 0.397 302 L N 6.412 127.644 121.223 0.016 0.000 2.295 302 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 302 L C -1.359 175.501 176.870 -0.016 0.000 1.018 302 L CA -0.235 54.608 54.840 0.005 0.000 0.841 302 L CB 0.698 42.762 42.059 0.008 0.000 1.218 302 L HN 0.590 nan 8.230 nan 0.000 0.424 303 I N 6.269 126.811 120.570 -0.047 0.000 2.322 303 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 303 I C -0.028 176.025 176.117 -0.106 0.000 1.060 303 I CA 0.021 61.264 61.300 -0.095 0.000 1.309 303 I CB 0.594 38.485 38.000 -0.181 0.000 1.415 303 I HN 0.482 nan 8.210 nan 0.000 0.492 304 I N 5.905 126.432 120.570 -0.071 0.000 2.396 304 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 304 I C 0.284 176.356 176.117 -0.074 0.000 0.999 304 I CA -0.092 61.173 61.300 -0.058 0.000 1.310 304 I CB 0.768 38.750 38.000 -0.030 0.000 1.404 304 I HN 0.647 nan 8.210 nan 0.000 0.496 305 D N 5.309 125.666 120.400 -0.071 0.000 2.812 305 D HA -0.113 4.527 4.640 -0.000 0.000 0.237 305 D C -2.173 174.066 176.300 -0.101 0.000 1.162 305 D CA -0.097 53.861 54.000 -0.071 0.000 0.740 305 D CB -0.190 40.578 40.800 -0.053 0.000 1.000 305 D HN 0.180 nan 8.370 nan 0.000 0.416 306 P HA 0.250 nan 4.420 nan 0.000 0.272 306 P C -2.296 174.922 177.300 -0.136 0.000 1.223 306 P CA -0.942 62.004 63.100 -0.258 0.000 0.784 306 P CB 0.108 31.480 31.700 -0.547 0.000 0.923 307 P HA 0.190 nan 4.420 nan 0.000 0.273 307 P C 0.636 177.940 177.300 0.006 0.000 1.250 307 P CA -0.169 62.924 63.100 -0.012 0.000 0.793 307 P CB 0.918 32.632 31.700 0.023 0.000 1.011 308 R N 0.493 120.998 120.500 0.009 0.000 2.148 308 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 308 R C 1.182 177.490 176.300 0.013 0.000 1.088 308 R CA 1.505 57.612 56.100 0.012 0.000 0.985 308 R CB -0.431 29.878 30.300 0.014 0.000 0.880 308 R HN 0.577 nan 8.270 nan 0.000 0.451 309 D N -0.716 119.695 120.400 0.018 0.000 2.370 309 D HA -0.110 4.530 4.640 -0.000 0.000 0.230 309 D C -0.439 175.860 176.300 -0.000 0.000 1.143 309 D CA -0.405 53.596 54.000 0.002 0.000 0.834 309 D CB -0.522 40.278 40.800 -0.001 0.000 0.944 309 D HN 0.175 nan 8.370 nan 0.000 0.504 310 Y N 2.424 122.645 120.300 -0.130 0.000 2.402 310 Y HA 0.274 4.824 4.550 0.000 0.000 0.333 310 Y C 0.056 175.789 175.900 -0.278 0.000 1.076 310 Y CA -0.625 57.366 58.100 -0.182 0.000 1.299 310 Y CB 0.696 39.032 38.460 -0.206 0.000 1.197 310 Y HN -0.036 nan 8.280 nan 0.000 0.517 311 S N 5.999 121.388 115.700 -0.519 0.000 2.451 311 S HA 0.485 4.955 4.470 -0.000 0.000 0.301 311 S C -0.860 173.493 174.600 -0.412 0.000 1.116 311 S CA -0.844 57.135 58.200 -0.369 0.000 1.093 311 S CB 0.401 63.490 63.200 -0.186 0.000 1.017 311 S HN 0.546 nan 8.310 nan 0.000 0.482 312 F N 2.958 122.891 119.950 -0.029 0.000 2.578 312 F HA 0.306 4.833 4.527 -0.000 0.000 0.376 312 F C 1.340 177.118 175.800 -0.037 0.000 1.085 312 F CA -0.128 57.886 58.000 0.024 0.000 1.260 312 F CB 0.678 39.722 39.000 0.074 0.000 1.095 312 F HN 0.720 nan 8.300 nan 0.000 0.573 313 R N 2.416 123.010 120.500 0.156 0.000 3.006 313 R HA 0.876 5.216 4.340 -0.000 0.000 0.235 313 R C -0.831 175.522 176.300 0.088 0.000 1.362 313 R CA -1.162 54.983 56.100 0.075 0.000 1.067 313 R CB 0.386 30.688 30.300 0.003 0.000 1.396 313 R HN 0.548 nan 8.270 nan 0.000 0.504 314 A N 0.041 122.890 122.820 0.048 0.000 2.565 314 A HA 0.349 4.669 4.320 -0.000 0.000 0.237 314 A C 1.323 178.936 177.584 0.048 0.000 1.053 314 A CA 0.666 52.725 52.037 0.037 0.000 0.755 314 A CB -1.181 17.832 19.000 0.021 0.000 0.980 314 A HN 1.433 nan 8.150 nan 0.000 0.506 315 G N 2.160 110.983 108.800 0.038 0.000 2.212 315 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 315 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 315 G C -0.031 174.906 174.900 0.062 0.000 1.002 315 G CA 0.622 45.746 45.100 0.040 0.000 0.729 315 G HN 0.942 nan 8.290 nan 0.000 0.517 316 D N -0.186 120.272 120.400 0.097 0.000 2.399 316 D HA 0.422 5.062 4.640 -0.000 0.000 0.241 316 D C 1.089 177.449 176.300 0.101 0.000 1.133 316 D CA 0.258 54.345 54.000 0.144 0.000 0.890 316 D CB 0.649 41.612 40.800 0.272 0.000 1.201 316 D HN 0.331 nan 8.370 nan 0.000 0.432 317 I N 2.396 123.026 120.570 0.101 0.000 2.362 317 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 317 I C 0.062 176.226 176.117 0.078 0.000 0.994 317 I CA -0.721 60.618 61.300 0.065 0.000 1.158 317 I CB 1.210 39.239 38.000 0.049 0.000 1.315 317 I HN 0.081 nan 8.210 nan 0.000 0.451 318 I N 6.559 127.161 120.570 0.053 0.000 2.371 318 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 318 I C -0.408 175.738 176.117 0.049 0.000 1.028 318 I CA -0.454 60.883 61.300 0.063 0.000 1.345 318 I CB 1.360 39.369 38.000 0.014 0.000 1.407 318 I HN 0.385 nan 8.210 nan 0.000 0.501 319 L N 7.303 128.558 121.223 0.054 0.000 2.280 319 L HA 0.777 5.117 4.340 -0.000 0.000 0.287 319 L C -0.015 176.884 176.870 0.048 0.000 1.023 319 L CA 0.321 55.188 54.840 0.044 0.000 0.819 319 L CB 0.926 43.008 42.059 0.038 0.000 1.212 319 L HN 0.613 nan 8.230 nan 0.000 0.420 320 G N 4.958 113.786 108.800 0.047 0.000 2.680 320 G HA2 0.677 4.637 3.960 -0.000 0.000 0.290 320 G HA3 0.677 4.637 3.960 -0.000 0.000 0.290 320 G C -1.516 173.421 174.900 0.061 0.000 1.355 320 G CA -0.642 44.490 45.100 0.054 0.000 0.903 320 G HN 0.507 nan 8.290 nan 0.000 0.474 321 I N 0.379 120.993 120.570 0.074 0.000 2.465 321 I HA 0.713 4.883 4.170 -0.000 0.000 0.291 321 I C 0.422 176.588 176.117 0.082 0.000 1.014 321 I CA -0.475 60.879 61.300 0.089 0.000 1.093 321 I CB 2.225 40.316 38.000 0.152 0.000 1.267 321 I HN 0.798 nan 8.210 nan 0.000 0.431 322 G N 4.662 113.501 108.800 0.065 0.000 2.559 322 G HA2 0.398 4.358 3.960 -0.000 0.000 0.291 322 G HA3 0.398 4.358 3.960 -0.000 0.000 0.291 322 G C -1.587 173.338 174.900 0.041 0.000 1.424 322 G CA -0.845 44.291 45.100 0.060 0.000 0.786 322 G HN 0.416 nan 8.290 nan 0.000 0.485 323 K N 0.737 121.159 120.400 0.036 0.000 2.138 323 K HA 0.253 4.573 4.320 -0.000 0.000 0.251 323 K C -1.589 175.021 176.600 0.017 0.000 1.015 323 K CA -1.384 54.917 56.287 0.023 0.000 0.917 323 K CB 1.306 33.818 32.500 0.021 0.000 1.021 323 K HN 0.044 nan 8.250 nan 0.000 0.485 324 P HA -0.301 nan 4.420 nan 0.000 0.217 324 P C 1.153 178.458 177.300 0.009 0.000 1.162 324 P CA 1.614 64.719 63.100 0.008 0.000 0.901 324 P CB 0.127 31.829 31.700 0.005 0.000 0.793 325 E N 0.441 120.645 120.200 0.007 0.000 2.158 325 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 325 E C 1.664 178.267 176.600 0.005 0.000 0.982 325 E CA 1.265 57.668 56.400 0.005 0.000 0.823 325 E CB -0.934 28.767 29.700 0.002 0.000 0.766 325 E HN 0.336 nan 8.360 nan 0.000 0.468 326 E N 0.753 120.957 120.200 0.007 0.000 2.110 326 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 326 E C 2.339 178.948 176.600 0.014 0.000 0.988 326 E CA 1.295 57.700 56.400 0.007 0.000 0.804 326 E CB -0.178 29.532 29.700 0.018 0.000 0.745 326 E HN 0.336 nan 8.360 nan 0.000 0.458 327 I N 0.809 121.390 120.570 0.018 0.000 2.353 327 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 327 I C 2.505 178.634 176.117 0.020 0.000 1.119 327 I CA 0.904 62.217 61.300 0.021 0.000 1.417 327 I CB -0.019 37.992 38.000 0.018 0.000 1.078 327 I HN 0.028 nan 8.210 nan 0.000 0.421 328 E N 1.211 121.420 120.200 0.016 0.000 2.110 328 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 328 E C 2.251 178.865 176.600 0.023 0.000 0.988 328 E CA 1.351 57.760 56.400 0.016 0.000 0.804 328 E CB -0.069 29.638 29.700 0.012 0.000 0.745 328 E HN 0.192 nan 8.360 nan 0.000 0.458 329 R N -0.392 120.120 120.500 0.021 0.000 2.090 329 R HA 0.015 4.355 4.340 -0.000 0.000 0.228 329 R C 2.436 178.771 176.300 0.058 0.000 1.110 329 R CA 0.911 57.027 56.100 0.026 0.000 0.973 329 R CB -0.268 30.030 30.300 -0.004 0.000 0.869 329 R HN 0.295 nan 8.270 nan 0.000 0.440 330 L N 0.864 122.117 121.223 0.050 0.000 2.046 330 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 330 L C 1.880 178.802 176.870 0.087 0.000 1.077 330 L CA 1.630 56.519 54.840 0.082 0.000 0.747 330 L CB -0.115 41.975 42.059 0.051 0.000 0.896 330 L HN 0.174 nan 8.230 nan 0.000 0.432 331 K N -0.475 119.954 120.400 0.050 0.000 2.057 331 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 331 K C 1.842 178.460 176.600 0.030 0.000 1.050 331 K CA 1.353 57.657 56.287 0.028 0.000 0.935 331 K CB -0.136 32.374 32.500 0.017 0.000 0.715 331 K HN 0.373 nan 8.250 nan 0.000 0.439 332 N N 0.563 119.293 118.700 0.050 0.000 2.084 332 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 332 N C 1.740 177.294 175.510 0.073 0.000 1.030 332 N CA 1.182 54.263 53.050 0.051 0.000 0.849 332 N CB -0.433 38.088 38.487 0.057 0.000 1.012 332 N HN 0.210 nan 8.380 nan 0.000 0.423 333 Y N 1.245 121.531 120.300 -0.022 0.000 2.483 333 Y HA 0.038 4.589 4.550 0.002 0.000 0.291 333 Y C 1.640 177.517 175.900 -0.039 0.000 1.143 333 Y CA 0.980 59.065 58.100 -0.025 0.000 1.289 333 Y CB -0.075 38.371 38.460 -0.023 0.000 0.983 333 Y HN 0.030 nan 8.280 nan 0.000 0.556 334 I N 0.011 120.517 120.570 -0.107 0.000 3.941 334 I HA 0.047 4.217 4.170 -0.000 0.000 0.335 334 I C 0.931 176.969 176.117 -0.131 0.000 1.402 334 I CA 0.122 61.310 61.300 -0.187 0.000 1.112 334 I CB -0.408 37.518 38.000 -0.123 0.000 1.043 334 I HN 0.143 nan 8.210 nan 0.000 0.395 335 S N 0.818 116.460 115.700 -0.097 0.000 2.598 335 S HA 0.644 5.114 4.470 -0.000 0.000 0.267 335 S C 0.569 175.128 174.600 -0.068 0.000 1.189 335 S CA -0.486 57.677 58.200 -0.062 0.000 1.010 335 S CB 1.374 64.555 63.200 -0.032 0.000 1.084 335 S HN 0.132 nan 8.310 nan 0.000 0.541 336 A N 0.000 122.794 122.820 -0.044 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 336 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486