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 3fbt_1_D DATA FIRST_RESID 96 DATA SEQUENCE LNTSIYGLIG EKLGHSHSSY IHKLIFEKVG IKGIYNLFEV PKEKLKESVD DATA SEQUENCE TFKIIKCGGL NVTIPYKVEV MKELYEISEK ARKIGAVNTL KFSREGISGF DATA SEQUENCE NTDYIGFGKM LSKFRVEIKN NICVVLGSGG AARAVLQYLK DNFAKDIYVV DATA SEQUENCE TRNPEKTSEI YGEFKVISYD ELSNLKGDVI INCTPKGMYP KEGESPVDKE DATA SEQUENCE VVAKFSSAVD LIYNPVETLF LKYARESGVK AVNGLYMLVS QAAASEEIWN DATA SEQUENCE DISIDEIIVD EIFEVLEEKI KS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 96 L HA 0.000 nan 4.340 nan 0.000 0.249 96 L C 0.000 176.859 176.870 -0.018 0.000 1.165 96 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 96 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 97 N N 0.998 119.683 118.700 -0.025 0.000 2.265 97 N HA 0.251 4.990 4.740 -0.002 0.000 0.231 97 N C 0.406 175.896 175.510 -0.034 0.000 1.266 97 N CA 0.771 53.803 53.050 -0.031 0.000 0.862 97 N CB 0.683 39.144 38.487 -0.042 0.000 1.100 97 N HN 0.881 nan 8.380 nan 0.000 0.439 98 T N 1.386 115.921 114.554 -0.032 0.000 2.794 98 T HA 0.134 4.483 4.350 -0.002 0.000 0.296 98 T C 0.315 174.980 174.700 -0.059 0.000 0.949 98 T CA -0.276 61.801 62.100 -0.038 0.000 1.101 98 T CB 0.265 69.121 68.868 -0.021 0.000 0.905 98 T HN 0.243 nan 8.240 nan 0.000 0.516 99 S N 3.372 119.024 115.700 -0.080 0.000 2.525 99 S HA 0.166 4.635 4.470 -0.002 0.000 0.285 99 S C 0.404 174.916 174.600 -0.146 0.000 1.283 99 S CA -0.319 57.785 58.200 -0.160 0.000 1.072 99 S CB -0.203 62.921 63.200 -0.127 0.000 0.867 99 S HN 0.467 nan 8.310 nan 0.000 0.492 100 I N 4.668 125.101 120.570 -0.229 0.000 2.312 100 I HA 0.357 4.526 4.170 -0.002 0.000 0.290 100 I C -0.621 175.326 176.117 -0.283 0.000 1.008 100 I CA -0.410 60.838 61.300 -0.088 0.000 1.226 100 I CB 0.510 38.518 38.000 0.012 0.000 1.371 100 I HN 0.597 nan 8.210 nan 0.000 0.468 101 Y N 4.114 124.394 120.300 -0.034 0.000 2.650 101 Y HA 0.911 5.460 4.550 -0.002 0.000 0.331 101 Y C 0.825 176.503 175.900 -0.371 0.000 1.082 101 Y CA -0.686 57.286 58.100 -0.214 0.000 1.171 101 Y CB 2.025 40.480 38.460 -0.008 0.000 1.326 101 Y HN 0.598 nan 8.280 nan 0.000 0.513 102 G N -0.122 108.280 108.800 -0.662 0.000 2.323 102 G HA2 0.383 4.342 3.960 -0.002 0.000 0.291 102 G HA3 0.383 4.342 3.960 -0.002 0.000 0.291 102 G C -2.771 171.653 174.900 -0.794 0.000 1.278 102 G CA -0.930 43.420 45.100 -1.249 0.000 0.860 102 G HN 0.470 nan 8.290 nan 0.000 0.504 103 L N 0.550 121.503 121.223 -0.449 0.000 2.349 103 L HA 0.829 5.168 4.340 -0.002 0.000 0.278 103 L C -0.701 176.230 176.870 0.100 0.000 0.996 103 L CA -0.940 53.880 54.840 -0.034 0.000 0.825 103 L CB 1.365 43.486 42.059 0.103 0.000 1.243 103 L HN 0.637 nan 8.230 nan 0.000 0.412 104 I N 4.802 125.467 120.570 0.158 0.000 2.321 104 I HA 0.778 4.947 4.170 -0.002 0.000 0.291 104 I C 0.109 176.395 176.117 0.282 0.000 0.998 104 I CA 0.171 61.607 61.300 0.226 0.000 1.227 104 I CB 0.840 38.934 38.000 0.155 0.000 1.368 104 I HN 0.764 nan 8.210 nan 0.000 0.466 105 G N 4.567 113.547 108.800 0.299 0.000 2.687 105 G HA2 0.195 4.154 3.960 -0.002 0.000 0.291 105 G HA3 0.195 4.154 3.960 -0.002 0.000 0.291 105 G C -0.230 174.826 174.900 0.261 0.000 1.420 105 G CA -0.367 44.887 45.100 0.257 0.000 0.796 105 G HN 0.606 nan 8.290 nan 0.000 0.485 106 E N -0.730 119.486 120.200 0.027 0.000 2.086 106 E HA 0.249 4.598 4.350 -0.002 0.000 0.190 106 E C 1.019 177.659 176.600 0.068 0.000 0.975 106 E CA 1.251 57.692 56.400 0.068 0.000 0.813 106 E CB 0.074 29.697 29.700 -0.129 0.000 0.768 106 E HN 0.546 nan 8.360 nan 0.000 0.457 107 K N 0.877 121.293 120.400 0.027 0.000 2.668 107 K HA 0.445 4.764 4.320 -0.002 0.000 0.246 107 K C -1.140 175.483 176.600 0.039 0.000 0.976 107 K CA -0.420 55.890 56.287 0.038 0.000 0.902 107 K CB 0.491 33.004 32.500 0.022 0.000 1.172 107 K HN 0.045 nan 8.250 nan 0.000 0.452 108 L N 1.607 122.861 121.223 0.051 0.000 2.309 108 L HA 0.850 5.189 4.340 -0.002 0.000 0.282 108 L C 0.842 177.730 176.870 0.030 0.000 1.036 108 L CA -1.183 53.685 54.840 0.047 0.000 0.806 108 L CB 2.445 44.539 42.059 0.059 0.000 1.220 108 L HN 0.778 nan 8.230 nan 0.000 0.429 109 G N -1.467 107.347 108.800 0.023 0.000 2.481 109 G HA2 0.529 4.488 3.960 -0.002 0.000 0.315 109 G HA3 0.529 4.488 3.960 -0.002 0.000 0.315 109 G C -0.286 174.606 174.900 -0.014 0.000 1.231 109 G CA -0.299 44.800 45.100 -0.001 0.000 0.968 109 G HN 0.912 nan 8.290 nan 0.000 0.482 110 H N -1.294 117.747 119.070 -0.047 0.000 3.184 110 H HA 0.311 4.866 4.556 -0.002 0.000 0.283 110 H C 0.824 176.114 175.328 -0.064 0.000 0.894 110 H CA 1.180 57.181 56.048 -0.078 0.000 1.391 110 H CB -0.018 29.657 29.762 -0.144 0.000 1.269 110 H HN 1.027 nan 8.280 nan 0.000 0.555 111 S N 1.209 116.892 115.700 -0.028 0.000 2.568 111 S HA 0.358 4.827 4.470 -0.002 0.000 0.302 111 S C 0.741 175.324 174.600 -0.029 0.000 1.082 111 S CA -0.677 57.546 58.200 0.038 0.000 1.009 111 S CB 1.069 64.347 63.200 0.129 0.000 1.069 111 S HN 0.820 nan 8.310 nan 0.000 0.500 112 H N 2.244 121.405 119.070 0.151 0.000 2.556 112 H HA 0.140 4.695 4.556 -0.001 0.000 0.268 112 H C 1.761 177.139 175.328 0.083 0.000 0.996 112 H CA 0.522 56.645 56.048 0.125 0.000 1.157 112 H CB 0.053 29.891 29.762 0.126 0.000 1.355 112 H HN 0.440 nan 8.280 nan 0.000 0.597 113 S N 0.516 116.315 115.700 0.166 0.000 2.356 113 S HA -0.170 4.299 4.470 -0.002 0.000 0.223 113 S C 2.456 177.080 174.600 0.039 0.000 1.032 113 S CA 1.546 59.808 58.200 0.103 0.000 1.005 113 S CB -0.003 63.332 63.200 0.226 0.000 0.867 113 S HN 0.642 nan 8.310 nan 0.000 0.449 114 S N 0.877 116.668 115.700 0.152 0.000 2.356 114 S HA -0.184 4.285 4.470 -0.002 0.000 0.223 114 S C 1.732 176.387 174.600 0.091 0.000 1.032 114 S CA 1.313 59.613 58.200 0.166 0.000 1.005 114 S CB -1.046 62.313 63.200 0.265 0.000 0.867 114 S HN 0.513 nan 8.310 nan 0.000 0.449 115 Y N 2.535 122.837 120.300 0.003 0.000 2.069 115 Y HA -0.195 4.354 4.550 -0.002 0.000 0.278 115 Y C 2.075 177.911 175.900 -0.107 0.000 1.175 115 Y CA 1.186 59.276 58.100 -0.017 0.000 1.134 115 Y CB -0.793 37.695 38.460 0.046 0.000 0.965 115 Y HN 0.256 nan 8.280 nan 0.000 0.498 116 I N -1.163 119.286 120.570 -0.201 0.000 2.226 116 I HA -0.346 3.823 4.170 -0.002 0.000 0.245 116 I C 2.467 178.254 176.117 -0.549 0.000 1.100 116 I CA 1.486 62.540 61.300 -0.410 0.000 1.374 116 I CB -0.513 37.258 38.000 -0.383 0.000 1.057 116 I HN 0.301 nan 8.210 nan 0.000 0.413 117 H N 0.524 119.233 119.070 -0.602 0.000 2.395 117 H HA -0.116 4.439 4.556 -0.002 0.000 0.299 117 H C 2.192 176.920 175.328 -1.000 0.000 1.070 117 H CA 1.110 56.624 56.048 -0.890 0.000 1.356 117 H CB -0.032 28.980 29.762 -1.250 0.000 1.401 117 H HN 0.260 nan 8.280 nan 0.000 0.524 118 K N 1.332 121.452 120.400 -0.466 0.000 2.044 118 K HA -0.144 4.175 4.320 -0.002 0.000 0.210 118 K C 2.259 178.743 176.600 -0.193 0.000 1.049 118 K CA 1.027 57.203 56.287 -0.186 0.000 0.927 118 K CB -0.201 32.313 32.500 0.024 0.000 0.713 118 K HN 0.191 nan 8.250 nan 0.000 0.443 119 L N 0.724 121.741 121.223 -0.343 0.000 2.079 119 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 119 L C 2.417 179.145 176.870 -0.237 0.000 1.081 119 L CA 1.146 55.799 54.840 -0.312 0.000 0.752 119 L CB -0.376 41.410 42.059 -0.455 0.000 0.896 119 L HN 0.218 nan 8.230 nan 0.000 0.433 120 I N -1.472 118.899 120.570 -0.332 0.000 2.439 120 I HA -0.243 3.926 4.170 -0.002 0.000 0.251 120 I C 2.261 178.345 176.117 -0.055 0.000 1.139 120 I CA 0.870 62.021 61.300 -0.247 0.000 1.438 120 I CB -0.210 37.580 38.000 -0.350 0.000 1.085 120 I HN 0.074 nan 8.210 nan 0.000 0.427 121 F N 1.428 121.333 119.950 -0.075 0.000 2.102 121 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 121 F C 2.541 178.326 175.800 -0.024 0.000 1.105 121 F CA 1.227 59.206 58.000 -0.035 0.000 1.239 121 F CB -0.987 38.008 39.000 -0.008 0.000 0.991 121 F HN 0.092 nan 8.300 nan 0.000 0.474 122 E N 0.037 120.330 120.200 0.154 0.000 2.047 122 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 122 E C 2.033 178.657 176.600 0.041 0.000 0.987 122 E CA 1.247 57.694 56.400 0.078 0.000 0.799 122 E CB -0.174 29.548 29.700 0.036 0.000 0.752 122 E HN 0.279 nan 8.360 nan 0.000 0.449 123 K N 0.187 120.590 120.400 0.006 0.000 2.362 123 K HA -0.081 4.238 4.320 -0.002 0.000 0.200 123 K C 1.755 178.358 176.600 0.004 0.000 1.046 123 K CA 0.998 57.279 56.287 -0.010 0.000 0.952 123 K CB 0.392 32.865 32.500 -0.046 0.000 0.753 123 K HN 0.132 nan 8.250 nan 0.000 0.466 124 V N -4.159 115.772 119.914 0.029 0.000 3.432 124 V HA 0.397 4.516 4.120 -0.002 0.000 0.298 124 V C 0.451 176.578 176.094 0.056 0.000 1.464 124 V CA 0.148 62.470 62.300 0.036 0.000 1.046 124 V CB 0.345 32.191 31.823 0.038 0.000 0.887 124 V HN 0.189 nan 8.190 nan 0.000 0.441 125 G N 1.748 110.590 108.800 0.070 0.000 2.417 125 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.291 125 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.291 125 G C -0.436 174.504 174.900 0.066 0.000 1.094 125 G CA 0.475 45.613 45.100 0.063 0.000 1.146 125 G HN 0.706 nan 8.290 nan 0.000 0.519 126 I N -0.327 120.294 120.570 0.085 0.000 2.562 126 I HA 0.448 4.617 4.170 -0.002 0.000 0.301 126 I C 0.558 176.620 176.117 -0.092 0.000 1.003 126 I CA -1.019 60.290 61.300 0.016 0.000 1.127 126 I CB 2.076 40.089 38.000 0.022 0.000 1.304 126 I HN 0.142 nan 8.210 nan 0.000 0.446 127 K N 3.882 124.217 120.400 -0.108 0.000 2.268 127 K HA 0.605 4.924 4.320 -0.002 0.000 0.276 127 K C -0.569 175.875 176.600 -0.260 0.000 1.080 127 K CA -0.163 56.037 56.287 -0.146 0.000 0.910 127 K CB 0.838 33.302 32.500 -0.060 0.000 1.163 127 K HN 0.908 nan 8.250 nan 0.000 0.465 128 G N 3.681 112.167 108.800 -0.523 0.000 2.704 128 G HA2 0.544 4.503 3.960 -0.002 0.000 0.293 128 G HA3 0.544 4.503 3.960 -0.002 0.000 0.293 128 G C -1.102 173.604 174.900 -0.325 0.000 1.421 128 G CA -0.966 43.758 45.100 -0.626 0.000 0.870 128 G HN 0.641 nan 8.290 nan 0.000 0.492 129 I N -1.949 118.674 120.570 0.088 0.000 2.797 129 I HA 0.834 5.003 4.170 -0.002 0.000 0.307 129 I C -1.534 174.931 176.117 0.581 0.000 1.033 129 I CA -1.495 60.000 61.300 0.326 0.000 1.071 129 I CB 2.660 40.769 38.000 0.181 0.000 1.255 129 I HN 0.467 nan 8.210 nan 0.000 0.445 130 Y N 3.630 124.150 120.300 0.366 0.000 2.327 130 Y HA 0.528 5.077 4.550 -0.002 0.000 0.325 130 Y C -1.147 174.742 175.900 -0.017 0.000 0.999 130 Y CA -0.512 57.696 58.100 0.180 0.000 1.195 130 Y CB 1.155 39.659 38.460 0.073 0.000 1.132 130 Y HN 0.656 nan 8.280 nan 0.000 0.455 131 N N 4.505 122.968 118.700 -0.395 0.000 2.443 131 N HA 0.526 5.265 4.740 -0.002 0.000 0.293 131 N C -1.390 173.628 175.510 -0.820 0.000 1.159 131 N CA -0.620 52.082 53.050 -0.580 0.000 0.904 131 N CB 1.845 39.815 38.487 -0.863 0.000 1.214 131 N HN 0.617 nan 8.380 nan 0.000 0.513 132 L N 1.594 122.518 121.223 -0.497 0.000 2.265 132 L HA 0.438 4.777 4.340 -0.002 0.000 0.288 132 L C -0.744 175.928 176.870 -0.330 0.000 1.058 132 L CA -0.370 54.278 54.840 -0.321 0.000 0.809 132 L CB 0.017 42.022 42.059 -0.089 0.000 1.179 132 L HN 0.304 nan 8.230 nan 0.000 0.429 133 F N 1.586 121.544 119.950 0.014 0.000 2.347 133 F HA 0.312 4.838 4.527 -0.002 0.000 0.366 133 F C 0.608 176.464 175.800 0.093 0.000 1.107 133 F CA -0.717 57.323 58.000 0.067 0.000 1.058 133 F CB 0.983 40.049 39.000 0.109 0.000 1.236 133 F HN 0.435 nan 8.300 nan 0.000 0.456 134 E N 2.971 123.313 120.200 0.237 0.000 2.180 134 E HA 0.416 4.765 4.350 -0.002 0.000 0.283 134 E C -0.855 175.866 176.600 0.202 0.000 1.061 134 E CA -0.307 56.209 56.400 0.193 0.000 0.861 134 E CB 1.390 31.168 29.700 0.128 0.000 1.056 134 E HN 0.276 nan 8.360 nan 0.000 0.407 135 V N 6.108 126.160 119.914 0.230 0.000 2.656 135 V HA 0.389 4.508 4.120 -0.002 0.000 0.307 135 V C -2.137 174.087 176.094 0.216 0.000 1.051 135 V CA -1.847 60.563 62.300 0.184 0.000 0.893 135 V CB 1.900 33.811 31.823 0.147 0.000 0.999 135 V HN 0.619 nan 8.190 nan 0.000 0.426 136 P HA 0.378 nan 4.420 nan 0.000 0.284 136 P C 0.106 177.501 177.300 0.158 0.000 1.258 136 P CA -0.547 62.655 63.100 0.171 0.000 0.824 136 P CB 1.912 33.673 31.700 0.101 0.000 1.038 137 K N 1.820 122.363 120.400 0.239 0.000 2.081 137 K HA -0.256 4.063 4.320 -0.002 0.000 0.222 137 K C 1.691 178.318 176.600 0.045 0.000 1.055 137 K CA 2.530 58.915 56.287 0.164 0.000 0.954 137 K CB -1.009 31.597 32.500 0.176 0.000 0.732 137 K HN 0.555 nan 8.250 nan 0.000 0.458 138 E N 0.093 120.321 120.200 0.047 0.000 2.396 138 E HA -0.140 4.209 4.350 -0.002 0.000 0.200 138 E C 0.954 177.552 176.600 -0.003 0.000 1.023 138 E CA 1.010 57.422 56.400 0.020 0.000 0.857 138 E CB 0.103 29.816 29.700 0.022 0.000 0.775 138 E HN 0.157 nan 8.360 nan 0.000 0.525 139 K N -0.378 120.016 120.400 -0.011 0.000 2.402 139 K HA 0.175 4.494 4.320 -0.002 0.000 0.204 139 K C 1.419 177.985 176.600 -0.057 0.000 1.056 139 K CA -0.119 56.152 56.287 -0.026 0.000 1.069 139 K CB 0.414 32.910 32.500 -0.007 0.000 0.888 139 K HN 0.112 nan 8.250 nan 0.000 0.546 140 L N 1.863 123.017 121.223 -0.115 0.000 2.046 140 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 140 L C 2.241 179.043 176.870 -0.114 0.000 1.077 140 L CA 1.914 56.627 54.840 -0.212 0.000 0.747 140 L CB -0.188 41.578 42.059 -0.488 0.000 0.896 140 L HN -0.052 nan 8.230 nan 0.000 0.432 141 K N 0.403 120.755 120.400 -0.080 0.000 1.985 141 K HA -0.241 4.078 4.320 -0.002 0.000 0.210 141 K C 2.047 178.639 176.600 -0.014 0.000 1.047 141 K CA 2.145 58.410 56.287 -0.036 0.000 0.932 141 K CB -0.234 32.250 32.500 -0.027 0.000 0.716 141 K HN 0.718 nan 8.250 nan 0.000 0.439 142 E N -0.062 120.122 120.200 -0.026 0.000 2.150 142 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 142 E C 1.909 178.478 176.600 -0.052 0.000 0.985 142 E CA 1.604 57.984 56.400 -0.033 0.000 0.814 142 E CB -0.283 29.392 29.700 -0.042 0.000 0.752 142 E HN 0.069 nan 8.360 nan 0.000 0.466 143 S N 0.623 116.293 115.700 -0.051 0.000 2.359 143 S HA -0.209 4.260 4.470 -0.002 0.000 0.223 143 S C 2.189 176.817 174.600 0.046 0.000 1.039 143 S CA 1.855 60.017 58.200 -0.063 0.000 1.042 143 S CB -0.624 62.578 63.200 0.002 0.000 0.915 143 S HN 0.466 nan 8.310 nan 0.000 0.439 144 V N 0.638 120.635 119.914 0.139 0.000 2.667 144 V HA -0.095 4.024 4.120 -0.002 0.000 0.252 144 V C 1.820 178.055 176.094 0.235 0.000 1.065 144 V CA 2.230 64.705 62.300 0.292 0.000 1.083 144 V CB -0.870 31.089 31.823 0.226 0.000 0.692 144 V HN 0.289 nan 8.190 nan 0.000 0.468 145 D N 1.108 121.569 120.400 0.102 0.000 2.117 145 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 145 D C 2.128 178.428 176.300 -0.001 0.000 0.987 145 D CA 2.090 56.131 54.000 0.069 0.000 0.829 145 D CB -0.248 40.566 40.800 0.024 0.000 0.961 145 D HN 0.533 nan 8.370 nan 0.000 0.460 146 T N -0.598 113.895 114.554 -0.101 0.000 2.746 146 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 146 T C 1.603 176.125 174.700 -0.297 0.000 1.039 146 T CA 0.800 62.761 62.100 -0.231 0.000 1.142 146 T CB -0.526 68.129 68.868 -0.354 0.000 0.866 146 T HN 0.130 nan 8.240 nan 0.000 0.444 147 F N 1.867 121.658 119.950 -0.265 0.000 2.154 147 F HA -0.082 4.444 4.527 -0.001 0.000 0.301 147 F C 2.364 177.766 175.800 -0.664 0.000 1.087 147 F CA 1.049 58.745 58.000 -0.506 0.000 1.274 147 F CB -0.344 38.302 39.000 -0.591 0.000 1.009 147 F HN 0.090 nan 8.300 nan 0.000 0.485 148 K N 0.831 121.145 120.400 -0.142 0.000 2.057 148 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 148 K C 2.083 178.655 176.600 -0.047 0.000 1.050 148 K CA 1.461 57.763 56.287 0.026 0.000 0.935 148 K CB -0.320 32.383 32.500 0.338 0.000 0.715 148 K HN 0.267 nan 8.250 nan 0.000 0.439 149 I N 1.985 122.513 120.570 -0.070 0.000 2.252 149 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 149 I C 2.206 178.256 176.117 -0.112 0.000 1.102 149 I CA 1.055 62.310 61.300 -0.075 0.000 1.385 149 I CB -0.223 37.728 38.000 -0.082 0.000 1.064 149 I HN 0.265 nan 8.210 nan 0.000 0.414 150 I N -1.176 119.292 120.570 -0.170 0.000 3.680 150 I HA 0.039 4.208 4.170 -0.002 0.000 0.306 150 I C 0.176 176.186 176.117 -0.178 0.000 1.260 150 I CA 0.132 61.330 61.300 -0.170 0.000 1.201 150 I CB -0.525 37.353 38.000 -0.203 0.000 1.009 150 I HN 0.134 nan 8.210 nan 0.000 0.467 151 K N 0.542 120.825 120.400 -0.194 0.000 3.162 151 K HA -0.210 4.109 4.320 -0.002 0.000 0.268 151 K C 0.360 176.788 176.600 -0.287 0.000 1.062 151 K CA 0.530 56.704 56.287 -0.188 0.000 0.769 151 K CB -2.668 29.768 32.500 -0.106 0.000 1.274 151 K HN 0.678 nan 8.250 nan 0.000 0.478 152 C N -0.090 118.937 119.300 -0.455 0.000 2.568 152 C HA 0.067 4.526 4.460 -0.002 0.000 0.401 152 C C 2.308 176.971 174.990 -0.545 0.000 1.338 152 C CA 0.842 59.536 59.018 -0.540 0.000 1.721 152 C CB -0.101 27.119 27.740 -0.868 0.000 2.624 152 C HN 0.726 nan 8.230 nan 0.000 0.614 153 G N 2.747 111.113 108.800 -0.723 0.000 2.511 153 G HA2 0.463 4.422 3.960 -0.002 0.000 0.217 153 G HA3 0.463 4.422 3.960 -0.002 0.000 0.217 153 G C 0.648 175.115 174.900 -0.721 0.000 1.133 153 G CA 0.913 45.470 45.100 -0.904 0.000 0.792 153 G HN 1.892 nan 8.290 nan 0.000 0.539 154 G N -1.220 107.123 108.800 -0.762 0.000 2.343 154 G HA2 0.356 4.315 3.960 -0.002 0.000 0.298 154 G HA3 0.356 4.315 3.960 -0.002 0.000 0.298 154 G C -1.576 172.753 174.900 -0.952 0.000 1.644 154 G CA -0.979 43.410 45.100 -1.185 0.000 0.958 154 G HN 0.321 nan 8.290 nan 0.000 0.702 155 L N 0.848 121.878 121.223 -0.321 0.000 2.388 155 L HA 0.539 4.878 4.340 -0.002 0.000 0.264 155 L C 0.063 177.136 176.870 0.338 0.000 0.998 155 L CA -1.025 53.769 54.840 -0.076 0.000 0.817 155 L CB 2.635 44.655 42.059 -0.065 0.000 1.338 155 L HN 0.636 nan 8.230 nan 0.000 0.414 156 N N -0.040 118.871 118.700 0.352 0.000 2.477 156 N HA 0.733 5.472 4.740 -0.002 0.000 0.284 156 N C -1.402 174.260 175.510 0.254 0.000 1.182 156 N CA -0.567 52.727 53.050 0.407 0.000 0.949 156 N CB 2.382 41.148 38.487 0.465 0.000 1.204 156 N HN 0.134 nan 8.380 nan 0.000 0.526 157 V N -0.073 119.981 119.914 0.234 0.000 2.789 157 V HA 0.583 4.702 4.120 -0.002 0.000 0.311 157 V C -0.068 176.143 176.094 0.194 0.000 1.073 157 V CA -0.542 61.884 62.300 0.210 0.000 0.921 157 V CB 1.809 33.748 31.823 0.194 0.000 1.009 157 V HN 0.717 nan 8.190 nan 0.000 0.426 158 T N 2.404 117.071 114.554 0.188 0.000 2.626 158 T HA 0.582 4.931 4.350 -0.002 0.000 0.279 158 T C -0.689 174.044 174.700 0.054 0.000 0.983 158 T CA -0.651 61.525 62.100 0.126 0.000 1.059 158 T CB 1.118 70.056 68.868 0.117 0.000 1.396 158 T HN 0.314 nan 8.240 nan 0.000 0.519 159 I N 3.595 124.165 120.570 -0.001 0.000 2.989 159 I HA 0.103 4.272 4.170 -0.002 0.000 0.311 159 I C -1.660 174.295 176.117 -0.270 0.000 1.221 159 I CA -1.352 59.893 61.300 -0.091 0.000 1.449 159 I CB 0.111 38.083 38.000 -0.048 0.000 1.325 159 I HN 0.415 nan 8.210 nan 0.000 0.557 160 P HA 0.219 nan 4.420 nan 0.000 0.228 160 P C -0.591 176.552 177.300 -0.262 0.000 1.873 160 P CA 0.048 62.949 63.100 -0.333 0.000 1.033 160 P CB 0.011 31.526 31.700 -0.309 0.000 1.707 161 Y N -0.995 119.338 120.300 0.056 0.000 2.626 161 Y HA 0.329 4.878 4.550 -0.002 0.000 0.248 161 Y C 1.882 177.814 175.900 0.054 0.000 1.147 161 Y CA -0.560 57.572 58.100 0.054 0.000 1.219 161 Y CB 0.144 38.641 38.460 0.061 0.000 1.279 161 Y HN -0.101 nan 8.280 nan 0.000 0.541 162 K N -0.143 120.362 120.400 0.175 0.000 2.281 162 K HA -0.079 4.240 4.320 -0.002 0.000 0.203 162 K C 1.501 178.166 176.600 0.108 0.000 1.046 162 K CA 1.359 57.727 56.287 0.135 0.000 0.938 162 K CB 0.116 32.679 32.500 0.105 0.000 0.737 162 K HN 0.160 nan 8.250 nan 0.000 0.458 163 V N -0.020 119.957 119.914 0.105 0.000 2.521 163 V HA -0.101 4.018 4.120 -0.002 0.000 0.239 163 V C 2.044 178.186 176.094 0.080 0.000 1.053 163 V CA 1.175 63.522 62.300 0.077 0.000 1.073 163 V CB -0.029 31.832 31.823 0.062 0.000 0.746 163 V HN 0.204 nan 8.190 nan 0.000 0.476 164 E N 0.717 120.986 120.200 0.114 0.000 2.130 164 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 164 E C 2.010 178.647 176.600 0.061 0.000 0.998 164 E CA 1.789 58.251 56.400 0.104 0.000 0.806 164 E CB -0.578 29.230 29.700 0.179 0.000 0.738 164 E HN 0.285 nan 8.360 nan 0.000 0.459 165 V N 0.235 120.194 119.914 0.074 0.000 2.867 165 V HA -0.183 3.936 4.120 -0.002 0.000 0.260 165 V C 1.884 177.985 176.094 0.012 0.000 1.099 165 V CA 1.648 63.963 62.300 0.025 0.000 1.122 165 V CB -0.411 31.438 31.823 0.044 0.000 0.708 165 V HN 0.415 nan 8.190 nan 0.000 0.490 166 M N -0.894 118.717 119.600 0.018 0.000 2.446 166 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 166 M C 1.916 178.210 176.300 -0.010 0.000 1.066 166 M CA 1.533 56.830 55.300 -0.005 0.000 1.087 166 M CB -0.325 32.274 32.600 -0.001 0.000 1.406 166 M HN 0.256 nan 8.290 nan 0.000 0.459 167 K N 0.119 120.520 120.400 0.002 0.000 2.365 167 K HA -0.084 4.235 4.320 -0.002 0.000 0.199 167 K C 1.145 177.748 176.600 0.006 0.000 1.045 167 K CA 0.650 56.940 56.287 0.005 0.000 0.962 167 K CB 0.062 32.567 32.500 0.008 0.000 0.759 167 K HN 0.284 nan 8.250 nan 0.000 0.469 168 E N 0.507 120.708 120.200 0.002 0.000 2.474 168 E HA 0.100 4.449 4.350 -0.002 0.000 0.195 168 E C 0.186 176.795 176.600 0.015 0.000 1.039 168 E CA 0.233 56.642 56.400 0.014 0.000 0.881 168 E CB 0.197 29.906 29.700 0.015 0.000 0.970 168 E HN 0.262 nan 8.360 nan 0.000 0.486 169 L N 0.969 122.182 121.223 -0.016 0.000 2.317 169 L HA 0.290 4.629 4.340 -0.002 0.000 0.281 169 L C 1.013 177.861 176.870 -0.037 0.000 1.024 169 L CA -0.925 53.870 54.840 -0.074 0.000 0.810 169 L CB 0.834 42.807 42.059 -0.143 0.000 1.240 169 L HN 0.022 nan 8.230 nan 0.000 0.427 170 Y N -0.505 119.771 120.300 -0.039 0.000 2.510 170 Y HA 0.375 4.924 4.550 -0.002 0.000 0.273 170 Y C 0.274 176.146 175.900 -0.047 0.000 1.119 170 Y CA -0.286 57.795 58.100 -0.031 0.000 1.286 170 Y CB 0.593 39.044 38.460 -0.016 0.000 1.061 170 Y HN 0.422 nan 8.280 nan 0.000 0.542 171 E N 1.396 121.281 120.200 -0.525 0.000 2.291 171 E HA 0.443 4.792 4.350 -0.002 0.000 0.276 171 E C -1.663 174.665 176.600 -0.452 0.000 0.896 171 E CA -0.487 55.637 56.400 -0.459 0.000 0.774 171 E CB 2.835 32.083 29.700 -0.753 0.000 1.227 171 E HN 0.223 nan 8.360 nan 0.000 0.413 172 I N 2.142 122.510 120.570 -0.338 0.000 2.498 172 I HA 0.149 4.318 4.170 -0.002 0.000 0.290 172 I C 0.657 176.547 176.117 -0.377 0.000 1.032 172 I CA -0.566 60.512 61.300 -0.371 0.000 1.073 172 I CB 2.083 39.948 38.000 -0.225 0.000 1.251 172 I HN 0.498 nan 8.210 nan 0.000 0.426 173 S N 4.018 119.409 115.700 -0.514 0.000 2.580 173 S HA 0.091 4.560 4.470 -0.002 0.000 0.266 173 S C 0.913 175.394 174.600 -0.199 0.000 1.354 173 S CA -0.142 57.846 58.200 -0.352 0.000 1.008 173 S CB 0.931 63.939 63.200 -0.319 0.000 0.898 173 S HN 0.703 nan 8.310 nan 0.000 0.555 174 E N 0.476 120.592 120.200 -0.140 0.000 2.118 174 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 174 E C 1.740 178.261 176.600 -0.132 0.000 0.992 174 E CA 1.140 57.473 56.400 -0.111 0.000 0.804 174 E CB -0.121 29.529 29.700 -0.084 0.000 0.741 174 E HN 0.507 nan 8.360 nan 0.000 0.458 175 K N 0.648 120.945 120.400 -0.172 0.000 2.057 175 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 175 K C 1.742 178.244 176.600 -0.165 0.000 1.050 175 K CA 1.346 57.481 56.287 -0.253 0.000 0.935 175 K CB -0.356 31.923 32.500 -0.367 0.000 0.715 175 K HN 0.116 nan 8.250 nan 0.000 0.439 176 A N 0.023 122.766 122.820 -0.128 0.000 2.016 176 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 176 A C 2.139 179.685 177.584 -0.064 0.000 1.162 176 A CA 0.985 52.975 52.037 -0.078 0.000 0.662 176 A CB -0.350 18.596 19.000 -0.090 0.000 0.812 176 A HN 0.253 nan 8.150 nan 0.000 0.450 177 R N 0.305 120.754 120.500 -0.085 0.000 2.080 177 R HA -0.177 4.162 4.340 -0.002 0.000 0.236 177 R C 1.961 178.246 176.300 -0.024 0.000 1.137 177 R CA 2.075 58.141 56.100 -0.056 0.000 0.943 177 R CB -0.231 30.031 30.300 -0.064 0.000 0.846 177 R HN 0.507 nan 8.270 nan 0.000 0.431 178 K N -0.078 120.306 120.400 -0.027 0.000 2.097 178 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 178 K C 2.054 178.683 176.600 0.049 0.000 1.050 178 K CA 1.414 57.706 56.287 0.007 0.000 0.938 178 K CB -0.096 32.401 32.500 -0.004 0.000 0.718 178 K HN 0.231 nan 8.250 nan 0.000 0.442 179 I N 0.309 120.905 120.570 0.043 0.000 2.493 179 I HA -0.111 4.058 4.170 -0.002 0.000 0.254 179 I C 1.288 177.461 176.117 0.092 0.000 1.160 179 I CA 0.966 62.316 61.300 0.084 0.000 1.445 179 I CB -0.361 37.687 38.000 0.080 0.000 1.086 179 I HN 0.415 nan 8.210 nan 0.000 0.433 180 G N 1.201 110.035 108.800 0.057 0.000 2.179 180 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.257 180 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.257 180 G C 0.117 175.051 174.900 0.056 0.000 1.010 180 G CA 0.193 45.325 45.100 0.054 0.000 0.736 180 G HN 0.752 nan 8.290 nan 0.000 0.513 181 A N -1.357 121.495 122.820 0.053 0.000 2.520 181 A HA 0.836 5.155 4.320 -0.002 0.000 0.298 181 A C -0.769 176.848 177.584 0.056 0.000 1.051 181 A CA -0.220 51.854 52.037 0.062 0.000 0.690 181 A CB 2.339 21.386 19.000 0.078 0.000 1.281 181 A HN 1.269 nan 8.150 nan 0.000 0.402 182 V N 3.273 123.226 119.914 0.065 0.000 2.487 182 V HA 0.361 4.480 4.120 -0.002 0.000 0.298 182 V C 0.262 176.424 176.094 0.113 0.000 1.028 182 V CA -0.323 62.020 62.300 0.072 0.000 0.860 182 V CB 1.789 33.634 31.823 0.037 0.000 0.991 182 V HN 1.041 nan 8.190 nan 0.000 0.427 183 N N 2.007 120.791 118.700 0.140 0.000 2.197 183 N HA 0.080 4.819 4.740 -0.002 0.000 0.201 183 N C 0.009 175.648 175.510 0.215 0.000 1.148 183 N CA -0.142 53.007 53.050 0.165 0.000 0.883 183 N CB 1.309 39.885 38.487 0.148 0.000 1.012 183 N HN 0.522 nan 8.380 nan 0.000 0.507 184 T N 1.643 116.339 114.554 0.235 0.000 3.011 184 T HA 0.438 4.787 4.350 -0.002 0.000 0.303 184 T C -0.763 174.149 174.700 0.353 0.000 0.997 184 T CA -0.576 61.717 62.100 0.322 0.000 1.007 184 T CB 1.779 70.766 68.868 0.198 0.000 1.017 184 T HN 0.015 nan 8.240 nan 0.000 0.443 185 L N 3.024 124.458 121.223 0.352 0.000 2.296 185 L HA 0.588 4.927 4.340 -0.002 0.000 0.286 185 L C 0.231 177.212 176.870 0.184 0.000 1.023 185 L CA -0.877 54.030 54.840 0.111 0.000 0.812 185 L CB 1.566 43.517 42.059 -0.180 0.000 1.223 185 L HN 0.369 nan 8.230 nan 0.000 0.421 186 K N 3.002 123.479 120.400 0.128 0.000 2.206 186 K HA 0.540 4.859 4.320 -0.002 0.000 0.264 186 K C -1.177 175.374 176.600 -0.082 0.000 0.967 186 K CA -0.494 55.907 56.287 0.190 0.000 0.844 186 K CB 1.066 33.733 32.500 0.279 0.000 1.099 186 K HN 0.229 nan 8.250 nan 0.000 0.441 187 F N 1.126 121.157 119.950 0.135 0.000 2.450 187 F HA 0.448 4.974 4.527 -0.002 0.000 0.328 187 F C 0.644 176.516 175.800 0.120 0.000 1.068 187 F CA 0.072 58.131 58.000 0.098 0.000 1.007 187 F CB 1.926 40.934 39.000 0.014 0.000 1.251 187 F HN 0.709 nan 8.300 nan 0.000 0.492 188 S N -0.491 115.396 115.700 0.312 0.000 2.701 188 S HA 0.457 4.926 4.470 -0.002 0.000 0.267 188 S C 0.263 174.964 174.600 0.169 0.000 1.034 188 S CA -0.397 57.931 58.200 0.215 0.000 0.867 188 S CB 0.755 64.090 63.200 0.224 0.000 1.123 188 S HN 0.889 nan 8.310 nan 0.000 0.470 189 R N 0.173 120.738 120.500 0.109 0.000 2.075 189 R HA 0.248 4.587 4.340 -0.002 0.000 0.232 189 R C 2.641 178.955 176.300 0.023 0.000 1.126 189 R CA 3.182 59.318 56.100 0.060 0.000 0.963 189 R CB -2.382 27.940 30.300 0.037 0.000 0.858 189 R HN 1.416 nan 8.270 nan 0.000 0.435 190 E N -0.462 119.731 120.200 -0.012 0.000 2.118 190 E HA 0.269 4.618 4.350 -0.002 0.000 0.195 190 E C 1.605 178.113 176.600 -0.152 0.000 0.992 190 E CA 2.157 58.439 56.400 -0.197 0.000 0.804 190 E CB -0.519 28.898 29.700 -0.472 0.000 0.741 190 E HN 1.428 nan 8.360 nan 0.000 0.458 191 G N -1.620 107.264 108.800 0.140 0.000 2.384 191 G HA2 0.288 4.247 3.960 -0.002 0.000 0.113 191 G HA3 0.288 4.247 3.960 -0.002 0.000 0.113 191 G C -1.186 173.936 174.900 0.370 0.000 1.224 191 G CA -0.340 44.927 45.100 0.278 0.000 1.126 191 G HN 0.567 nan 8.290 nan 0.000 0.461 192 I N 2.209 122.942 120.570 0.271 0.000 2.362 192 I HA 0.556 4.725 4.170 -0.002 0.000 0.289 192 I C 0.434 176.390 176.117 -0.269 0.000 0.994 192 I CA -0.612 60.636 61.300 -0.087 0.000 1.158 192 I CB 1.942 39.817 38.000 -0.209 0.000 1.315 192 I HN 0.673 nan 8.210 nan 0.000 0.451 193 S N 4.041 119.565 115.700 -0.293 0.000 2.664 193 S HA 0.890 5.359 4.470 -0.002 0.000 0.304 193 S C -0.269 174.225 174.600 -0.177 0.000 1.099 193 S CA -0.743 57.202 58.200 -0.426 0.000 1.003 193 S CB 2.029 64.919 63.200 -0.518 0.000 1.092 193 S HN 0.727 nan 8.310 nan 0.000 0.525 194 G N 0.437 109.002 108.800 -0.391 0.000 2.461 194 G HA2 0.717 4.676 3.960 -0.002 0.000 0.323 194 G HA3 0.717 4.676 3.960 -0.002 0.000 0.323 194 G C -1.402 173.181 174.900 -0.528 0.000 1.229 194 G CA -0.837 44.118 45.100 -0.241 0.000 0.941 194 G HN 0.561 nan 8.290 nan 0.000 0.477 195 F N 0.070 120.000 119.950 -0.032 0.000 2.692 195 F HA 0.532 5.058 4.527 -0.002 0.000 0.320 195 F C -0.100 175.700 175.800 -0.001 0.000 1.123 195 F CA -1.266 56.718 58.000 -0.027 0.000 0.961 195 F CB 2.610 41.591 39.000 -0.031 0.000 1.383 195 F HN 0.343 nan 8.300 nan 0.000 0.483 196 N N 0.246 119.075 118.700 0.214 0.000 2.577 196 N HA 0.163 4.902 4.740 -0.002 0.000 0.275 196 N C -0.209 175.400 175.510 0.164 0.000 1.091 196 N CA -0.103 53.039 53.050 0.154 0.000 0.843 196 N CB 1.577 40.130 38.487 0.109 0.000 1.295 196 N HN 0.773 nan 8.380 nan 0.000 0.530 197 T N -0.965 113.664 114.554 0.126 0.000 3.086 197 T HA 0.112 4.461 4.350 -0.002 0.000 0.250 197 T C 0.853 175.612 174.700 0.099 0.000 1.074 197 T CA 0.124 62.276 62.100 0.087 0.000 0.988 197 T CB 0.416 69.276 68.868 -0.014 0.000 0.988 197 T HN 0.161 nan 8.240 nan 0.000 0.530 198 D N 1.213 121.687 120.400 0.122 0.000 2.084 198 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 198 D C 1.524 177.906 176.300 0.137 0.000 0.990 198 D CA 1.198 55.261 54.000 0.106 0.000 0.826 198 D CB -0.484 40.369 40.800 0.088 0.000 0.971 198 D HN 0.466 nan 8.370 nan 0.000 0.453 199 Y N 1.556 121.895 120.300 0.064 0.000 2.069 199 Y HA -0.278 4.271 4.550 -0.001 0.000 0.278 199 Y C 2.333 178.309 175.900 0.127 0.000 1.175 199 Y CA 1.642 59.812 58.100 0.117 0.000 1.134 199 Y CB -0.364 38.176 38.460 0.133 0.000 0.965 199 Y HN -0.060 nan 8.280 nan 0.000 0.498 200 I N -0.468 120.290 120.570 0.313 0.000 2.113 200 I HA -0.293 3.876 4.170 -0.002 0.000 0.238 200 I C 2.721 178.854 176.117 0.027 0.000 1.070 200 I CA 1.491 62.898 61.300 0.179 0.000 1.332 200 I CB -1.197 36.886 38.000 0.139 0.000 1.044 200 I HN 0.386 nan 8.210 nan 0.000 0.402 201 G N 0.523 109.330 108.800 0.012 0.000 2.450 201 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.220 201 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.220 201 G C 1.611 176.493 174.900 -0.029 0.000 1.130 201 G CA 0.588 45.669 45.100 -0.032 0.000 0.760 201 G HN 0.312 nan 8.290 nan 0.000 0.557 202 F N 2.271 122.090 119.950 -0.219 0.000 2.113 202 F HA 0.080 4.606 4.527 -0.002 0.000 0.297 202 F C 2.573 178.078 175.800 -0.491 0.000 1.103 202 F CA 1.568 59.366 58.000 -0.336 0.000 1.248 202 F CB -0.574 38.170 39.000 -0.425 0.000 0.999 202 F HN 0.105 nan 8.300 nan 0.000 0.475 203 G N 0.756 109.113 108.800 -0.739 0.000 2.433 203 G HA2 -0.244 3.716 3.960 -0.002 0.000 0.216 203 G HA3 -0.244 3.716 3.960 -0.002 0.000 0.216 203 G C 1.789 176.519 174.900 -0.284 0.000 1.186 203 G CA 0.767 45.441 45.100 -0.709 0.000 0.779 203 G HN 0.180 nan 8.290 nan 0.000 0.543 204 K N 0.113 120.436 120.400 -0.128 0.000 2.059 204 K HA -0.173 4.146 4.320 -0.002 0.000 0.212 204 K C 2.406 179.043 176.600 0.062 0.000 1.050 204 K CA 1.615 57.908 56.287 0.010 0.000 0.927 204 K CB -0.715 31.819 32.500 0.057 0.000 0.714 204 K HN 0.507 nan 8.250 nan 0.000 0.447 205 M N 0.831 120.462 119.600 0.051 0.000 2.086 205 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 205 M C 2.017 178.291 176.300 -0.043 0.000 1.067 205 M CA 1.480 56.853 55.300 0.121 0.000 1.116 205 M CB -0.096 32.531 32.600 0.044 0.000 1.348 205 M HN 0.032 nan 8.290 nan 0.000 0.407 206 L N -0.377 120.649 121.223 -0.328 0.000 1.970 206 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 206 L C 2.543 179.345 176.870 -0.114 0.000 1.071 206 L CA 1.732 56.402 54.840 -0.284 0.000 0.751 206 L CB -1.262 40.538 42.059 -0.432 0.000 0.889 206 L HN 0.368 nan 8.230 nan 0.000 0.432 207 S N 0.146 115.775 115.700 -0.119 0.000 2.359 207 S HA -0.241 4.228 4.470 -0.002 0.000 0.224 207 S C 1.890 176.400 174.600 -0.151 0.000 1.035 207 S CA 1.957 60.102 58.200 -0.090 0.000 1.018 207 S CB -0.280 62.882 63.200 -0.065 0.000 0.876 207 S HN 0.358 nan 8.310 nan 0.000 0.448 208 K N 1.162 121.420 120.400 -0.236 0.000 2.103 208 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 208 K C 1.000 177.243 176.600 -0.595 0.000 1.048 208 K CA 1.564 57.547 56.287 -0.507 0.000 0.930 208 K CB -0.447 31.509 32.500 -0.907 0.000 0.716 208 K HN 0.356 nan 8.250 nan 0.000 0.444 209 F N 1.827 121.604 119.950 -0.288 0.000 2.660 209 F HA 0.304 4.830 4.527 -0.002 0.000 0.302 209 F C -0.238 175.475 175.800 -0.146 0.000 1.103 209 F CA -0.513 57.358 58.000 -0.215 0.000 1.340 209 F CB 0.343 39.226 39.000 -0.195 0.000 1.048 209 F HN -0.114 nan 8.300 nan 0.000 0.551 210 R N 0.452 120.931 120.500 -0.035 0.000 2.879 210 R HA -0.178 4.161 4.340 -0.002 0.000 0.241 210 R C -0.899 175.406 176.300 0.008 0.000 0.845 210 R CA 0.064 56.150 56.100 -0.024 0.000 0.599 210 R CB -2.515 27.764 30.300 -0.036 0.000 1.213 210 R HN 0.076 nan 8.270 nan 0.000 0.510 211 V N 1.407 121.320 119.914 -0.001 0.000 2.334 211 V HA 0.284 4.403 4.120 -0.002 0.000 0.267 211 V C 1.089 177.188 176.094 0.009 0.000 1.040 211 V CA 0.307 62.607 62.300 -0.000 0.000 0.866 211 V CB 1.302 33.103 31.823 -0.036 0.000 1.019 211 V HN 0.592 nan 8.190 nan 0.000 0.468 212 E N 5.148 125.367 120.200 0.031 0.000 2.290 212 E HA 0.360 4.709 4.350 -0.002 0.000 0.277 212 E C 0.394 177.036 176.600 0.071 0.000 1.035 212 E CA -0.322 56.106 56.400 0.047 0.000 0.873 212 E CB 0.907 30.635 29.700 0.046 0.000 1.029 212 E HN 0.524 nan 8.360 nan 0.000 0.419 213 I N 1.076 121.698 120.570 0.087 0.000 2.947 213 I HA 0.054 4.223 4.170 -0.002 0.000 0.263 213 I C 1.513 177.697 176.117 0.112 0.000 1.130 213 I CA 0.701 62.067 61.300 0.110 0.000 1.448 213 I CB -0.563 37.519 38.000 0.138 0.000 1.222 213 I HN 0.720 nan 8.210 nan 0.000 0.453 214 K N 2.421 122.890 120.400 0.115 0.000 2.472 214 K HA -0.116 4.203 4.320 -0.002 0.000 0.280 214 K C 0.248 176.930 176.600 0.136 0.000 1.028 214 K CA 0.592 56.978 56.287 0.165 0.000 1.045 214 K CB -0.121 32.510 32.500 0.219 0.000 0.902 214 K HN 0.237 nan 8.250 nan 0.000 0.478 215 N N 1.698 120.483 118.700 0.142 0.000 2.741 215 N HA -0.231 4.508 4.740 -0.002 0.000 0.251 215 N C -1.401 174.165 175.510 0.094 0.000 1.112 215 N CA 1.071 54.183 53.050 0.103 0.000 0.750 215 N CB -0.887 37.646 38.487 0.076 0.000 1.119 215 N HN 0.737 nan 8.380 nan 0.000 0.561 216 N N 0.014 118.779 118.700 0.108 0.000 2.404 216 N HA 0.451 5.190 4.740 -0.002 0.000 0.297 216 N C -0.444 175.146 175.510 0.135 0.000 1.163 216 N CA -0.610 52.505 53.050 0.109 0.000 0.864 216 N CB 1.258 39.811 38.487 0.110 0.000 1.247 216 N HN 0.005 nan 8.380 nan 0.000 0.510 217 I N 1.873 122.531 120.570 0.147 0.000 2.322 217 I HA 0.152 4.321 4.170 -0.002 0.000 0.292 217 I C -0.245 176.022 176.117 0.251 0.000 1.060 217 I CA -0.273 61.147 61.300 0.199 0.000 1.309 217 I CB 0.177 38.285 38.000 0.179 0.000 1.415 217 I HN 0.290 nan 8.210 nan 0.000 0.492 218 C N 6.417 125.863 119.300 0.243 0.000 2.329 218 C HA 0.582 5.041 4.460 -0.002 0.000 0.329 218 C C 0.233 175.345 174.990 0.203 0.000 1.275 218 C CA -0.767 58.371 59.018 0.201 0.000 1.726 218 C CB 0.940 28.760 27.740 0.133 0.000 2.291 218 C HN 0.432 nan 8.230 nan 0.000 0.514 219 V N 4.253 124.237 119.914 0.118 0.000 2.378 219 V HA 0.372 4.491 4.120 -0.002 0.000 0.288 219 V C -0.213 175.839 176.094 -0.069 0.000 1.016 219 V CA -0.338 61.991 62.300 0.048 0.000 0.840 219 V CB 1.564 33.385 31.823 -0.004 0.000 0.994 219 V HN 0.720 nan 8.190 nan 0.000 0.431 220 V N 6.643 126.502 119.914 -0.092 0.000 2.383 220 V HA 0.398 4.517 4.120 -0.002 0.000 0.275 220 V C 0.048 176.059 176.094 -0.140 0.000 1.036 220 V CA -0.467 61.745 62.300 -0.147 0.000 0.889 220 V CB 1.389 33.077 31.823 -0.225 0.000 0.985 220 V HN 0.622 nan 8.190 nan 0.000 0.459 221 L N 5.347 126.488 121.223 -0.137 0.000 2.260 221 L HA 0.787 5.126 4.340 -0.002 0.000 0.289 221 L C 0.760 177.605 176.870 -0.042 0.000 1.057 221 L CA 0.019 54.801 54.840 -0.096 0.000 0.811 221 L CB 0.675 42.687 42.059 -0.078 0.000 1.184 221 L HN 0.944 nan 8.230 nan 0.000 0.429 222 G N 1.881 110.694 108.800 0.021 0.000 2.770 222 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.686 222 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.686 222 G C -0.035 174.901 174.900 0.059 0.000 1.180 222 G CA -0.239 44.894 45.100 0.055 0.000 0.767 222 G HN 0.725 nan 8.290 nan 0.000 0.646 223 S N 0.855 116.634 115.700 0.131 0.000 2.574 223 S HA 0.569 5.038 4.470 -0.002 0.000 0.242 223 S C 1.518 176.240 174.600 0.203 0.000 0.982 223 S CA 0.853 59.220 58.200 0.279 0.000 0.977 223 S CB 0.470 63.869 63.200 0.332 0.000 0.814 223 S HN 1.916 nan 8.310 nan 0.000 0.464 224 G N 1.778 110.636 108.800 0.096 0.000 2.597 224 G HA2 0.419 4.378 3.960 -0.002 0.000 0.194 224 G HA3 0.419 4.378 3.960 -0.002 0.000 0.194 224 G C 1.036 175.972 174.900 0.060 0.000 1.625 224 G CA -0.078 45.056 45.100 0.058 0.000 1.050 224 G HN 0.480 nan 8.290 nan 0.000 0.531 225 G N 0.056 108.873 108.800 0.028 0.000 2.705 225 G HA2 0.139 4.098 3.960 -0.002 0.000 0.214 225 G HA3 0.139 4.098 3.960 -0.002 0.000 0.214 225 G C 1.822 176.735 174.900 0.022 0.000 1.321 225 G CA 1.919 47.036 45.100 0.029 0.000 0.826 225 G HN 1.042 nan 8.290 nan 0.000 0.595 226 A N 0.464 123.276 122.820 -0.012 0.000 2.238 226 A HA 0.591 4.910 4.320 -0.002 0.000 0.208 226 A C 2.477 179.992 177.584 -0.115 0.000 1.177 226 A CA 1.363 53.374 52.037 -0.044 0.000 0.804 226 A CB -0.414 18.555 19.000 -0.051 0.000 0.823 226 A HN 0.785 nan 8.150 nan 0.000 0.482 227 A N 0.801 123.564 122.820 -0.095 0.000 1.917 227 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 227 A C 2.200 179.667 177.584 -0.195 0.000 1.182 227 A CA 1.746 53.687 52.037 -0.160 0.000 0.633 227 A CB -0.472 18.480 19.000 -0.079 0.000 0.819 227 A HN 0.569 nan 8.150 nan 0.000 0.448 228 R N -0.793 119.676 120.500 -0.051 0.000 2.094 228 R HA -0.190 4.149 4.340 -0.002 0.000 0.239 228 R C 2.496 178.781 176.300 -0.025 0.000 1.137 228 R CA 1.636 57.734 56.100 -0.002 0.000 0.943 228 R CB -0.483 29.887 30.300 0.118 0.000 0.850 228 R HN 0.547 nan 8.270 nan 0.000 0.433 229 A N 0.170 122.978 122.820 -0.019 0.000 1.897 229 A HA -0.075 4.244 4.320 -0.002 0.000 0.215 229 A C 2.336 179.865 177.584 -0.092 0.000 1.181 229 A CA 1.153 53.219 52.037 0.048 0.000 0.620 229 A CB -0.440 18.601 19.000 0.068 0.000 0.821 229 A HN 0.138 nan 8.150 nan 0.000 0.443 230 V N 0.175 119.866 119.914 -0.371 0.000 2.287 230 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 230 V C 2.590 178.494 176.094 -0.317 0.000 1.053 230 V CA 2.170 64.064 62.300 -0.677 0.000 1.027 230 V CB -0.796 30.510 31.823 -0.861 0.000 0.646 230 V HN 0.567 nan 8.190 nan 0.000 0.447 231 L N -0.638 120.405 121.223 -0.299 0.000 2.027 231 L HA -0.212 4.127 4.340 -0.002 0.000 0.206 231 L C 2.625 179.463 176.870 -0.055 0.000 1.074 231 L CA 1.745 56.381 54.840 -0.340 0.000 0.745 231 L CB -0.654 41.020 42.059 -0.641 0.000 0.898 231 L HN 0.317 nan 8.230 nan 0.000 0.433 232 Q N -0.587 119.256 119.800 0.073 0.000 2.135 232 Q HA -0.281 4.058 4.340 -0.002 0.000 0.204 232 Q C 2.066 178.221 176.000 0.260 0.000 0.981 232 Q CA 1.867 57.797 55.803 0.212 0.000 0.856 232 Q CB -0.449 28.446 28.738 0.261 0.000 0.902 232 Q HN 0.553 nan 8.270 nan 0.000 0.425 233 Y N -0.545 119.809 120.300 0.090 0.000 2.314 233 Y HA -0.027 4.521 4.550 -0.002 0.000 0.293 233 Y C 1.515 177.408 175.900 -0.011 0.000 1.129 233 Y CA 1.149 59.222 58.100 -0.045 0.000 1.201 233 Y CB 0.134 38.449 38.460 -0.242 0.000 0.999 233 Y HN 0.119 nan 8.280 nan 0.000 0.541 234 L N -0.029 121.283 121.223 0.148 0.000 2.109 234 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 234 L C 2.502 179.386 176.870 0.023 0.000 1.086 234 L CA 1.402 56.303 54.840 0.101 0.000 0.760 234 L CB -0.465 41.626 42.059 0.052 0.000 0.910 234 L HN 0.129 nan 8.230 nan 0.000 0.437 235 K N 0.490 120.929 120.400 0.065 0.000 1.969 235 K HA -0.214 4.105 4.320 -0.002 0.000 0.216 235 K C 1.642 178.188 176.600 -0.089 0.000 1.048 235 K CA 2.027 58.365 56.287 0.084 0.000 0.948 235 K CB -0.072 32.535 32.500 0.179 0.000 0.726 235 K HN 0.172 nan 8.250 nan 0.000 0.442 236 D N 0.565 120.882 120.400 -0.138 0.000 2.322 236 D HA -0.170 4.469 4.640 -0.002 0.000 0.210 236 D C 0.711 176.561 176.300 -0.750 0.000 0.983 236 D CA 0.996 54.801 54.000 -0.324 0.000 0.902 236 D CB -0.254 40.448 40.800 -0.163 0.000 0.905 236 D HN 0.321 nan 8.370 nan 0.000 0.483 237 N N -0.080 118.233 118.700 -0.643 0.000 2.273 237 N HA 0.012 4.751 4.740 -0.002 0.000 0.231 237 N C -0.496 174.779 175.510 -0.392 0.000 1.134 237 N CA -0.156 52.462 53.050 -0.718 0.000 0.856 237 N CB 0.580 38.786 38.487 -0.468 0.000 1.068 237 N HN -0.044 nan 8.380 nan 0.000 0.510 238 F N -0.199 119.752 119.950 0.001 0.000 3.040 238 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 238 F C 0.691 176.514 175.800 0.039 0.000 0.948 238 F CA -0.752 57.260 58.000 0.020 0.000 1.022 238 F CB -2.590 36.416 39.000 0.010 0.000 1.023 238 F HN -0.038 nan 8.300 nan 0.000 0.742 239 A N 0.444 123.370 122.820 0.176 0.000 2.488 239 A HA 0.299 4.618 4.320 -0.002 0.000 0.249 239 A C 1.619 179.292 177.584 0.148 0.000 1.083 239 A CA 0.288 52.415 52.037 0.149 0.000 0.768 239 A CB 0.446 19.523 19.000 0.128 0.000 1.017 239 A HN 0.511 nan 8.150 nan 0.000 0.496 240 K N 0.721 121.199 120.400 0.130 0.000 1.988 240 K HA -0.199 4.120 4.320 -0.002 0.000 0.221 240 K C 0.025 176.687 176.600 0.104 0.000 1.053 240 K CA 2.205 58.556 56.287 0.108 0.000 0.959 240 K CB -0.066 32.492 32.500 0.098 0.000 0.728 240 K HN 0.864 nan 8.250 nan 0.000 0.447 241 D N -1.764 118.710 120.400 0.123 0.000 2.533 241 D HA 0.499 5.138 4.640 -0.002 0.000 0.247 241 D C -1.182 175.187 176.300 0.115 0.000 1.056 241 D CA -0.554 53.504 54.000 0.095 0.000 1.054 241 D CB 1.504 42.361 40.800 0.094 0.000 1.400 241 D HN 0.127 nan 8.370 nan 0.000 0.533 242 I N 2.114 122.694 120.570 0.017 0.000 2.563 242 I HA 0.182 4.351 4.170 -0.002 0.000 0.285 242 I C -1.291 174.768 176.117 -0.097 0.000 1.123 242 I CA -0.655 60.662 61.300 0.028 0.000 1.059 242 I CB 1.309 39.322 38.000 0.022 0.000 1.229 242 I HN 0.262 nan 8.210 nan 0.000 0.442 243 Y N 4.917 125.222 120.300 0.008 0.000 2.330 243 Y HA 0.457 5.007 4.550 -0.001 0.000 0.336 243 Y C 0.298 176.146 175.900 -0.086 0.000 1.036 243 Y CA -0.913 57.188 58.100 0.002 0.000 1.125 243 Y CB 1.857 40.327 38.460 0.017 0.000 1.194 243 Y HN 0.178 nan 8.280 nan 0.000 0.469 244 V N 4.934 124.871 119.914 0.038 0.000 2.383 244 V HA 0.253 4.372 4.120 -0.002 0.000 0.275 244 V C -0.272 175.825 176.094 0.004 0.000 1.036 244 V CA -0.858 61.426 62.300 -0.026 0.000 0.889 244 V CB 0.941 32.756 31.823 -0.013 0.000 0.985 244 V HN 0.492 nan 8.190 nan 0.000 0.459 245 V N 4.430 124.285 119.914 -0.098 0.000 2.350 245 V HA 0.554 4.673 4.120 -0.002 0.000 0.276 245 V C 0.284 176.255 176.094 -0.204 0.000 1.028 245 V CA -0.035 62.108 62.300 -0.262 0.000 0.860 245 V CB 1.433 32.896 31.823 -0.600 0.000 0.990 245 V HN 0.965 nan 8.190 nan 0.000 0.453 246 T N 4.112 118.645 114.554 -0.034 0.000 2.912 246 T HA 0.414 4.763 4.350 -0.002 0.000 0.299 246 T C 0.937 175.798 174.700 0.268 0.000 1.052 246 T CA -0.604 61.596 62.100 0.168 0.000 0.996 246 T CB 1.651 70.596 68.868 0.129 0.000 1.070 246 T HN 0.638 nan 8.240 nan 0.000 0.465 247 R N 2.332 123.003 120.500 0.285 0.000 2.091 247 R HA -0.001 4.338 4.340 -0.002 0.000 0.238 247 R C 1.268 177.639 176.300 0.118 0.000 1.136 247 R CA 1.772 57.981 56.100 0.181 0.000 0.959 247 R CB -0.339 30.005 30.300 0.073 0.000 0.856 247 R HN 0.739 nan 8.270 nan 0.000 0.437 248 N N 1.294 120.050 118.700 0.094 0.000 2.816 248 N HA 0.176 4.915 4.740 -0.002 0.000 0.236 248 N C -2.381 173.170 175.510 0.068 0.000 1.076 248 N CA -1.560 51.531 53.050 0.067 0.000 0.902 248 N CB 0.701 39.214 38.487 0.042 0.000 1.149 248 N HN -0.103 nan 8.380 nan 0.000 0.506 249 P HA -0.152 nan 4.420 nan 0.000 0.215 249 P C 1.965 179.300 177.300 0.058 0.000 1.157 249 P CA 2.444 65.588 63.100 0.074 0.000 0.874 249 P CB 0.208 31.951 31.700 0.072 0.000 0.790 250 E N 0.427 120.655 120.200 0.047 0.000 2.072 250 E HA -0.371 3.978 4.350 -0.002 0.000 0.218 250 E C 2.245 178.859 176.600 0.023 0.000 1.051 250 E CA 3.094 59.514 56.400 0.033 0.000 0.880 250 E CB -1.997 27.720 29.700 0.028 0.000 0.783 250 E HN 0.395 nan 8.360 nan 0.000 0.473 251 K N -0.029 120.382 120.400 0.019 0.000 2.103 251 K HA -0.042 4.277 4.320 -0.002 0.000 0.204 251 K C 2.614 179.208 176.600 -0.011 0.000 1.052 251 K CA 1.953 58.241 56.287 0.002 0.000 0.945 251 K CB -1.315 31.184 32.500 -0.001 0.000 0.722 251 K HN 0.524 nan 8.250 nan 0.000 0.443 252 T N 0.830 115.390 114.554 0.010 0.000 2.684 252 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 252 T C 2.652 177.360 174.700 0.013 0.000 1.036 252 T CA 2.042 64.146 62.100 0.007 0.000 1.148 252 T CB -0.774 68.147 68.868 0.087 0.000 0.863 252 T HN 0.716 nan 8.240 nan 0.000 0.436 253 S N 1.109 116.837 115.700 0.047 0.000 2.440 253 S HA -0.112 4.357 4.470 -0.002 0.000 0.240 253 S C 2.108 176.720 174.600 0.021 0.000 1.014 253 S CA 1.994 60.228 58.200 0.055 0.000 0.980 253 S CB -0.939 62.290 63.200 0.049 0.000 0.775 253 S HN 0.725 nan 8.310 nan 0.000 0.499 254 E N -0.262 119.931 120.200 -0.012 0.000 2.338 254 E HA 0.330 4.679 4.350 -0.002 0.000 0.197 254 E C 1.746 178.313 176.600 -0.055 0.000 1.007 254 E CA 1.658 58.041 56.400 -0.029 0.000 0.849 254 E CB -1.220 28.460 29.700 -0.033 0.000 0.774 254 E HN 1.279 nan 8.360 nan 0.000 0.506 255 I N -2.264 118.245 120.570 -0.101 0.000 3.650 255 I HA 0.323 4.492 4.170 -0.002 0.000 0.261 255 I C 2.035 178.144 176.117 -0.013 0.000 1.154 255 I CA 0.306 61.521 61.300 -0.142 0.000 1.418 255 I CB -0.418 37.383 38.000 -0.332 0.000 1.539 255 I HN 0.320 nan 8.210 nan 0.000 0.449 256 Y N 2.835 123.193 120.300 0.096 0.000 2.619 256 Y HA 0.360 4.909 4.550 -0.001 0.000 0.308 256 Y C 2.380 178.343 175.900 0.106 0.000 1.192 256 Y CA 0.028 58.238 58.100 0.183 0.000 1.319 256 Y CB -1.603 37.023 38.460 0.277 0.000 1.030 256 Y HN 0.406 nan 8.280 nan 0.000 0.517 257 G N 1.692 110.579 108.800 0.145 0.000 2.917 257 G HA2 -0.460 3.499 3.960 -0.002 0.000 0.249 257 G HA3 -0.460 3.499 3.960 -0.002 0.000 0.249 257 G C 1.466 176.369 174.900 0.005 0.000 1.101 257 G CA 1.709 46.844 45.100 0.058 0.000 0.732 257 G HN 0.637 nan 8.290 nan 0.000 0.650 258 E N -0.474 119.659 120.200 -0.112 0.000 2.510 258 E HA 0.167 4.516 4.350 -0.002 0.000 0.202 258 E C 0.234 176.551 176.600 -0.471 0.000 1.072 258 E CA 0.246 56.458 56.400 -0.314 0.000 0.883 258 E CB -0.209 29.210 29.700 -0.468 0.000 0.818 258 E HN 0.447 nan 8.360 nan 0.000 0.548 259 F N 0.777 120.730 119.950 0.005 0.000 2.613 259 F HA 0.384 4.910 4.527 -0.002 0.000 0.342 259 F C 0.514 176.266 175.800 -0.080 0.000 1.066 259 F CA -1.484 56.485 58.000 -0.053 0.000 1.002 259 F CB 1.106 40.071 39.000 -0.058 0.000 1.319 259 F HN -0.363 nan 8.300 nan 0.000 0.495 260 K N 1.732 122.152 120.400 0.034 0.000 2.110 260 K HA 0.306 4.625 4.320 -0.002 0.000 0.260 260 K C -0.916 175.719 176.600 0.058 0.000 1.126 260 K CA -0.173 56.060 56.287 -0.091 0.000 1.005 260 K CB 0.007 32.181 32.500 -0.545 0.000 1.336 260 K HN 0.263 nan 8.250 nan 0.000 0.369 261 V N 5.117 125.098 119.914 0.111 0.000 2.775 261 V HA 0.343 4.462 4.120 -0.002 0.000 0.299 261 V C 0.470 176.637 176.094 0.122 0.000 1.062 261 V CA -0.286 62.091 62.300 0.129 0.000 1.063 261 V CB 0.450 32.354 31.823 0.134 0.000 0.994 261 V HN 0.669 nan 8.190 nan 0.000 0.483 262 I N 0.771 121.402 120.570 0.101 0.000 2.842 262 I HA 0.587 4.756 4.170 -0.002 0.000 0.296 262 I C -0.187 175.949 176.117 0.032 0.000 1.538 262 I CA -0.668 60.685 61.300 0.088 0.000 0.994 262 I CB 2.166 40.251 38.000 0.142 0.000 1.372 262 I HN 0.629 nan 8.210 nan 0.000 0.478 263 S N 2.853 118.583 115.700 0.050 0.000 2.634 263 S HA 0.368 4.837 4.470 -0.002 0.000 0.261 263 S C 0.561 175.181 174.600 0.034 0.000 1.271 263 S CA -0.231 58.017 58.200 0.081 0.000 0.985 263 S CB 0.521 63.784 63.200 0.105 0.000 0.968 263 S HN 0.709 nan 8.310 nan 0.000 0.568 264 Y N 0.612 120.939 120.300 0.046 0.000 2.439 264 Y HA -0.022 4.527 4.550 -0.002 0.000 0.292 264 Y C 1.787 177.712 175.900 0.042 0.000 1.130 264 Y CA 1.270 59.396 58.100 0.043 0.000 1.254 264 Y CB -0.378 38.105 38.460 0.037 0.000 1.000 264 Y HN 0.697 nan 8.280 nan 0.000 0.554 265 D N -0.239 120.257 120.400 0.159 0.000 2.110 265 D HA -0.148 4.491 4.640 -0.002 0.000 0.202 265 D C 1.714 178.052 176.300 0.062 0.000 0.975 265 D CA 1.298 55.358 54.000 0.099 0.000 0.839 265 D CB -0.323 40.525 40.800 0.080 0.000 0.996 265 D HN 0.300 nan 8.370 nan 0.000 0.464 266 E N 0.287 120.519 120.200 0.053 0.000 2.169 266 E HA -0.234 4.115 4.350 -0.002 0.000 0.202 266 E C 1.982 178.586 176.600 0.007 0.000 1.016 266 E CA 0.654 57.075 56.400 0.035 0.000 0.817 266 E CB -0.208 29.521 29.700 0.048 0.000 0.736 266 E HN 0.207 nan 8.360 nan 0.000 0.462 267 L N 1.312 122.533 121.223 -0.003 0.000 2.131 267 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 267 L C 2.212 179.091 176.870 0.014 0.000 1.092 267 L CA 2.006 56.829 54.840 -0.028 0.000 0.759 267 L CB -0.428 41.595 42.059 -0.060 0.000 0.903 267 L HN 0.041 nan 8.230 nan 0.000 0.435 268 S N -1.448 114.276 115.700 0.039 0.000 2.547 268 S HA -0.037 4.432 4.470 -0.002 0.000 0.235 268 S C 1.421 176.026 174.600 0.010 0.000 0.980 268 S CA 0.753 58.978 58.200 0.042 0.000 0.941 268 S CB -0.707 62.524 63.200 0.051 0.000 0.763 268 S HN 0.529 nan 8.310 nan 0.000 0.532 269 N N 1.170 119.866 118.700 -0.008 0.000 2.322 269 N HA 0.272 5.011 4.740 -0.002 0.000 0.194 269 N C -0.355 175.118 175.510 -0.061 0.000 1.126 269 N CA 0.018 53.053 53.050 -0.026 0.000 0.845 269 N CB 0.356 38.835 38.487 -0.014 0.000 0.976 269 N HN 0.539 nan 8.380 nan 0.000 0.475 270 L N -0.928 120.243 121.223 -0.087 0.000 2.333 270 L HA 0.678 5.017 4.340 -0.002 0.000 0.280 270 L C -0.149 176.582 176.870 -0.231 0.000 1.004 270 L CA -0.806 53.937 54.840 -0.161 0.000 0.820 270 L CB 0.812 42.713 42.059 -0.264 0.000 1.247 270 L HN -0.161 nan 8.230 nan 0.000 0.416 271 K N 2.771 122.999 120.400 -0.288 0.000 2.130 271 K HA 0.930 5.249 4.320 -0.002 0.000 0.268 271 K C -0.029 176.245 176.600 -0.544 0.000 0.983 271 K CA -0.085 55.917 56.287 -0.475 0.000 0.893 271 K CB 1.268 33.587 32.500 -0.302 0.000 1.066 271 K HN 1.228 nan 8.250 nan 0.000 0.450 272 G N -0.372 107.835 108.800 -0.988 0.000 2.788 272 G HA2 0.498 4.457 3.960 -0.002 0.000 0.293 272 G HA3 0.498 4.457 3.960 -0.002 0.000 0.293 272 G C -0.575 174.222 174.900 -0.172 0.000 1.392 272 G CA -0.159 44.679 45.100 -0.437 0.000 0.810 272 G HN 0.470 nan 8.290 nan 0.000 0.508 273 D N -1.254 119.267 120.400 0.202 0.000 2.527 273 D HA 0.110 4.749 4.640 -0.002 0.000 0.249 273 D C 0.783 177.303 176.300 0.367 0.000 1.029 273 D CA 1.010 55.137 54.000 0.213 0.000 0.951 273 D CB 0.396 41.279 40.800 0.140 0.000 1.093 273 D HN 0.134 nan 8.370 nan 0.000 0.464 274 V N 1.833 121.946 119.914 0.332 0.000 2.513 274 V HA 0.432 4.551 4.120 -0.002 0.000 0.299 274 V C -0.088 176.016 176.094 0.016 0.000 1.035 274 V CA -0.824 61.587 62.300 0.185 0.000 0.889 274 V CB 2.558 34.457 31.823 0.127 0.000 0.988 274 V HN 0.066 nan 8.190 nan 0.000 0.440 275 I N 5.147 125.590 120.570 -0.211 0.000 2.498 275 I HA 0.632 4.801 4.170 -0.002 0.000 0.290 275 I C -1.314 174.780 176.117 -0.038 0.000 1.032 275 I CA -0.654 60.404 61.300 -0.404 0.000 1.073 275 I CB 1.492 38.843 38.000 -1.082 0.000 1.251 275 I HN 0.582 nan 8.210 nan 0.000 0.426 276 I N 6.570 127.117 120.570 -0.038 0.000 2.439 276 I HA 0.282 4.451 4.170 -0.002 0.000 0.285 276 I C -0.583 175.454 176.117 -0.134 0.000 1.021 276 I CA -0.591 60.708 61.300 -0.001 0.000 1.091 276 I CB 1.681 39.686 38.000 0.009 0.000 1.242 276 I HN 0.534 nan 8.210 nan 0.000 0.439 277 N N 5.317 123.846 118.700 -0.286 0.000 2.401 277 N HA 0.142 4.881 4.740 -0.002 0.000 0.255 277 N C -0.003 175.354 175.510 -0.255 0.000 1.110 277 N CA -0.143 52.627 53.050 -0.468 0.000 0.949 277 N CB 0.738 38.647 38.487 -0.964 0.000 1.110 277 N HN 0.618 nan 8.380 nan 0.000 0.490 278 C N 2.048 121.236 119.300 -0.185 0.000 2.884 278 C HA 0.226 4.685 4.460 -0.002 0.000 0.287 278 C C 0.913 175.848 174.990 -0.092 0.000 1.310 278 C CA -0.328 58.613 59.018 -0.128 0.000 1.725 278 C CB -1.963 25.705 27.740 -0.120 0.000 2.060 278 C HN 0.815 nan 8.230 nan 0.000 0.618 279 T N -1.536 112.952 114.554 -0.109 0.000 2.902 279 T HA 0.352 4.701 4.350 -0.002 0.000 0.280 279 T C -1.802 172.843 174.700 -0.091 0.000 0.992 279 T CA -1.118 60.936 62.100 -0.076 0.000 1.015 279 T CB 1.238 70.061 68.868 -0.075 0.000 1.044 279 T HN -0.056 nan 8.240 nan 0.000 0.520 280 P HA 0.125 nan 4.420 nan 0.000 0.233 280 P C -0.213 177.033 177.300 -0.090 0.000 1.167 280 P CA 0.322 63.379 63.100 -0.072 0.000 0.770 280 P CB -0.052 31.612 31.700 -0.061 0.000 0.837 281 K N 0.441 120.779 120.400 -0.103 0.000 2.447 281 K HA 0.359 4.678 4.320 -0.002 0.000 0.281 281 K C 1.276 177.811 176.600 -0.109 0.000 1.031 281 K CA 0.832 57.055 56.287 -0.107 0.000 1.019 281 K CB -0.418 32.017 32.500 -0.109 0.000 0.918 281 K HN 0.135 nan 8.250 nan 0.000 0.476 282 G N 2.128 110.874 108.800 -0.090 0.000 2.231 282 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.206 282 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.206 282 G C -0.084 174.778 174.900 -0.063 0.000 0.996 282 G CA 0.048 45.103 45.100 -0.076 0.000 0.645 282 G HN 0.612 nan 8.290 nan 0.000 0.498 283 M N -0.962 118.599 119.600 -0.065 0.000 2.602 283 M HA 0.811 5.290 4.480 -0.002 0.000 0.312 283 M C 0.178 176.474 176.300 -0.006 0.000 1.181 283 M CA -1.482 53.794 55.300 -0.041 0.000 0.910 283 M CB 1.685 34.242 32.600 -0.071 0.000 1.723 283 M HN 0.193 nan 8.290 nan 0.000 0.459 284 Y N 3.171 123.427 120.300 -0.074 0.000 2.895 284 Y HA 0.171 4.720 4.550 -0.002 0.000 0.334 284 Y C -1.960 173.909 175.900 -0.052 0.000 1.261 284 Y CA -0.274 57.792 58.100 -0.057 0.000 1.560 284 Y CB 0.474 38.903 38.460 -0.052 0.000 1.253 284 Y HN 0.508 nan 8.280 nan 0.000 0.582 285 P HA 0.297 nan 4.420 nan 0.000 0.206 285 P C -1.108 175.957 177.300 -0.391 0.000 1.867 285 P CA -0.146 62.394 63.100 -0.933 0.000 0.991 285 P CB 0.313 31.389 31.700 -1.041 0.000 1.822 286 K N 0.416 120.676 120.400 -0.234 0.000 2.932 286 K HA 0.066 4.385 4.320 -0.002 0.000 0.194 286 K C 0.767 177.304 176.600 -0.105 0.000 1.132 286 K CA 0.004 56.201 56.287 -0.150 0.000 1.071 286 K CB 0.718 33.142 32.500 -0.126 0.000 0.727 286 K HN 0.125 nan 8.250 nan 0.000 0.441 287 E N 0.066 120.211 120.200 -0.091 0.000 2.511 287 E HA -0.033 4.316 4.350 -0.002 0.000 0.196 287 E C 0.971 177.545 176.600 -0.043 0.000 1.066 287 E CA 0.500 56.872 56.400 -0.046 0.000 0.871 287 E CB 0.245 29.947 29.700 0.004 0.000 0.863 287 E HN 0.416 nan 8.360 nan 0.000 0.520 288 G N 0.261 109.031 108.800 -0.051 0.000 3.088 288 G HA2 0.016 3.975 3.960 -0.002 0.000 0.217 288 G HA3 0.016 3.975 3.960 -0.002 0.000 0.217 288 G C 0.265 175.138 174.900 -0.046 0.000 1.159 288 G CA -0.287 44.788 45.100 -0.040 0.000 0.760 288 G HN 0.145 nan 8.290 nan 0.000 0.550 289 E N -0.124 120.041 120.200 -0.059 0.000 2.222 289 E HA 0.564 4.913 4.350 -0.002 0.000 0.267 289 E C -1.018 175.544 176.600 -0.063 0.000 0.963 289 E CA -0.436 55.931 56.400 -0.055 0.000 0.837 289 E CB 1.951 31.610 29.700 -0.067 0.000 1.183 289 E HN 0.045 nan 8.360 nan 0.000 0.403 290 S N 0.711 116.389 115.700 -0.036 0.000 2.548 290 S HA 0.363 4.832 4.470 -0.002 0.000 0.286 290 S C -2.101 172.511 174.600 0.021 0.000 1.098 290 S CA -1.650 56.547 58.200 -0.005 0.000 0.930 290 S CB 1.232 64.430 63.200 -0.004 0.000 1.070 290 S HN 0.306 nan 8.310 nan 0.000 0.480 291 P HA 0.063 nan 4.420 nan 0.000 0.223 291 P C 0.264 177.639 177.300 0.125 0.000 1.151 291 P CA 0.803 63.901 63.100 -0.003 0.000 0.787 291 P CB -0.195 31.500 31.700 -0.007 0.000 0.788 292 V N -4.395 115.673 119.914 0.257 0.000 3.087 292 V HA 0.509 4.628 4.120 -0.002 0.000 0.306 292 V C -1.043 175.252 176.094 0.334 0.000 1.187 292 V CA -1.316 61.164 62.300 0.301 0.000 0.999 292 V CB 1.910 33.941 31.823 0.347 0.000 1.049 292 V HN -0.315 nan 8.190 nan 0.000 0.431 293 D N 1.837 122.377 120.400 0.232 0.000 2.400 293 D HA 0.129 4.768 4.640 -0.002 0.000 0.238 293 D C 1.001 177.332 176.300 0.052 0.000 1.157 293 D CA 0.050 54.138 54.000 0.147 0.000 0.889 293 D CB 1.206 42.033 40.800 0.045 0.000 1.199 293 D HN 0.813 nan 8.370 nan 0.000 0.436 294 K N 1.404 121.560 120.400 -0.407 0.000 2.160 294 K HA -0.239 4.080 4.320 -0.002 0.000 0.206 294 K C 1.580 178.079 176.600 -0.167 0.000 1.047 294 K CA 1.569 57.542 56.287 -0.524 0.000 0.930 294 K CB 0.106 31.989 32.500 -1.028 0.000 0.720 294 K HN 0.548 nan 8.250 nan 0.000 0.450 295 E N -0.201 119.925 120.200 -0.124 0.000 2.150 295 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 295 E C 1.809 178.423 176.600 0.024 0.000 0.985 295 E CA 1.153 57.523 56.400 -0.050 0.000 0.814 295 E CB -0.350 29.325 29.700 -0.042 0.000 0.752 295 E HN 0.002 nan 8.360 nan 0.000 0.466 296 V N 1.109 121.068 119.914 0.075 0.000 2.295 296 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 296 V C 2.421 178.657 176.094 0.237 0.000 1.049 296 V CA 1.694 64.093 62.300 0.165 0.000 1.024 296 V CB -0.260 31.683 31.823 0.200 0.000 0.648 296 V HN 0.285 nan 8.190 nan 0.000 0.447 297 V N 0.283 120.289 119.914 0.153 0.000 2.427 297 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 297 V C 2.673 178.852 176.094 0.140 0.000 1.051 297 V CA 1.640 64.010 62.300 0.117 0.000 1.048 297 V CB -1.191 30.602 31.823 -0.051 0.000 0.666 297 V HN 0.550 nan 8.190 nan 0.000 0.456 298 A N 0.077 122.934 122.820 0.063 0.000 2.024 298 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 298 A C 2.232 179.835 177.584 0.032 0.000 1.164 298 A CA 1.809 53.861 52.037 0.025 0.000 0.643 298 A CB -0.460 18.530 19.000 -0.016 0.000 0.806 298 A HN 0.582 nan 8.150 nan 0.000 0.451 299 K N -1.657 118.772 120.400 0.047 0.000 2.360 299 K HA 0.004 4.323 4.320 -0.002 0.000 0.201 299 K C -0.357 176.090 176.600 -0.256 0.000 1.046 299 K CA 0.444 56.653 56.287 -0.130 0.000 0.945 299 K CB -0.128 32.230 32.500 -0.237 0.000 0.750 299 K HN 0.512 nan 8.250 nan 0.000 0.464 300 F N -0.459 119.475 119.950 -0.026 0.000 2.457 300 F HA 0.054 4.580 4.527 -0.001 0.000 0.330 300 F C 1.611 177.401 175.800 -0.017 0.000 1.069 300 F CA -0.691 57.299 58.000 -0.016 0.000 1.009 300 F CB 1.493 40.489 39.000 -0.007 0.000 1.276 300 F HN -0.180 nan 8.300 nan 0.000 0.492 301 S N -1.409 114.403 115.700 0.187 0.000 2.517 301 S HA 0.277 4.746 4.470 -0.002 0.000 0.214 301 S C -0.022 174.632 174.600 0.090 0.000 0.991 301 S CA -0.144 58.116 58.200 0.099 0.000 0.906 301 S CB -0.064 63.173 63.200 0.063 0.000 0.789 301 S HN 0.351 nan 8.310 nan 0.000 0.513 302 S N 0.790 116.560 115.700 0.117 0.000 2.546 302 S HA 0.745 5.214 4.470 -0.002 0.000 0.272 302 S C -1.017 173.599 174.600 0.027 0.000 1.140 302 S CA -0.721 57.511 58.200 0.054 0.000 0.920 302 S CB 1.819 65.046 63.200 0.045 0.000 1.083 302 S HN 0.567 nan 8.310 nan 0.000 0.476 303 A N 2.399 125.202 122.820 -0.029 0.000 2.287 303 A HA 0.762 5.081 4.320 -0.002 0.000 0.317 303 A C -0.730 176.886 177.584 0.054 0.000 1.220 303 A CA -0.632 51.374 52.037 -0.050 0.000 0.835 303 A CB 0.463 19.281 19.000 -0.304 0.000 1.180 303 A HN 0.654 nan 8.150 nan 0.000 0.500 304 V N 3.220 123.231 119.914 0.161 0.000 2.409 304 V HA 0.364 4.483 4.120 -0.002 0.000 0.291 304 V C -0.733 175.482 176.094 0.201 0.000 1.020 304 V CA -0.616 61.758 62.300 0.124 0.000 0.848 304 V CB 1.583 33.458 31.823 0.086 0.000 0.990 304 V HN 0.900 nan 8.190 nan 0.000 0.430 305 D N 3.187 123.685 120.400 0.163 0.000 2.278 305 D HA 0.396 5.035 4.640 -0.002 0.000 0.245 305 D C 0.541 176.873 176.300 0.053 0.000 1.052 305 D CA -0.517 53.522 54.000 0.066 0.000 0.834 305 D CB 2.292 43.164 40.800 0.121 0.000 1.194 305 D HN 0.250 nan 8.370 nan 0.000 0.481 306 L N 3.485 124.720 121.223 0.020 0.000 2.275 306 L HA 0.085 4.424 4.340 -0.002 0.000 0.215 306 L C 0.994 177.943 176.870 0.132 0.000 1.119 306 L CA 0.697 55.584 54.840 0.078 0.000 0.790 306 L CB -0.430 41.650 42.059 0.035 0.000 0.919 306 L HN 0.520 nan 8.230 nan 0.000 0.443 307 I N -0.363 120.235 120.570 0.047 0.000 2.668 307 I HA -0.191 3.978 4.170 -0.002 0.000 0.285 307 I C 0.895 177.042 176.117 0.050 0.000 1.168 307 I CA 0.479 61.769 61.300 -0.017 0.000 1.424 307 I CB 0.165 38.117 38.000 -0.080 0.000 1.377 307 I HN 0.224 nan 8.210 nan 0.000 0.560 308 Y N 2.989 123.307 120.300 0.030 0.000 2.500 308 Y HA 0.446 4.995 4.550 -0.002 0.000 0.246 308 Y C 0.219 176.130 175.900 0.018 0.000 1.146 308 Y CA -0.818 57.297 58.100 0.024 0.000 1.230 308 Y CB 0.188 38.664 38.460 0.027 0.000 1.214 308 Y HN 0.456 nan 8.280 nan 0.000 0.526 309 N N 2.882 121.298 118.700 -0.474 0.000 2.549 309 N HA 0.342 5.081 4.740 -0.002 0.000 0.281 309 N C -3.207 172.211 175.510 -0.154 0.000 1.084 309 N CA -2.219 50.689 53.050 -0.237 0.000 0.862 309 N CB 2.068 40.416 38.487 -0.231 0.000 1.333 309 N HN -0.055 nan 8.380 nan 0.000 0.523 310 P HA 0.050 nan 4.420 nan 0.000 0.274 310 P C 1.289 178.575 177.300 -0.024 0.000 1.237 310 P CA -0.450 62.627 63.100 -0.038 0.000 0.793 310 P CB 0.953 32.641 31.700 -0.020 0.000 0.977 311 V N -1.484 118.427 119.914 -0.005 0.000 2.469 311 V HA -0.114 4.005 4.120 -0.002 0.000 0.251 311 V C 0.910 177.015 176.094 0.019 0.000 1.064 311 V CA 1.611 63.920 62.300 0.014 0.000 1.066 311 V CB -1.126 30.699 31.823 0.005 0.000 0.667 311 V HN 0.694 nan 8.190 nan 0.000 0.461 312 E N 1.560 121.765 120.200 0.007 0.000 2.255 312 E HA 0.378 4.727 4.350 -0.002 0.000 0.256 312 E C -0.134 176.464 176.600 -0.002 0.000 0.887 312 E CA -0.221 56.184 56.400 0.008 0.000 0.782 312 E CB 1.628 31.330 29.700 0.003 0.000 1.214 312 E HN 0.609 nan 8.360 nan 0.000 0.417 313 T N 1.278 115.837 114.554 0.009 0.000 2.788 313 T HA 0.107 4.456 4.350 -0.002 0.000 0.280 313 T C 1.294 175.970 174.700 -0.040 0.000 0.984 313 T CA -0.845 61.251 62.100 -0.007 0.000 0.972 313 T CB 0.781 69.661 68.868 0.021 0.000 1.039 313 T HN 0.394 nan 8.240 nan 0.000 0.530 314 L N 0.708 121.874 121.223 -0.095 0.000 1.924 314 L HA -0.002 4.338 4.340 -0.002 0.000 0.222 314 L C 2.240 178.913 176.870 -0.328 0.000 1.081 314 L CA 1.873 56.563 54.840 -0.250 0.000 0.780 314 L CB -1.820 40.056 42.059 -0.305 0.000 0.891 314 L HN 0.859 nan 8.230 nan 0.000 0.434 315 F N -0.135 119.550 119.950 -0.441 0.000 2.083 315 F HA -0.381 4.145 4.527 -0.001 0.000 0.280 315 F C 2.158 177.878 175.800 -0.133 0.000 1.078 315 F CA 2.584 60.428 58.000 -0.259 0.000 1.335 315 F CB -0.694 38.231 39.000 -0.126 0.000 0.935 315 F HN 0.198 nan 8.300 nan 0.000 0.498 316 L N 0.096 121.309 121.223 -0.017 0.000 2.465 316 L HA -0.128 4.211 4.340 -0.002 0.000 0.224 316 L C 2.282 179.096 176.870 -0.092 0.000 1.145 316 L CA 1.382 56.160 54.840 -0.103 0.000 0.834 316 L CB -0.668 41.408 42.059 0.028 0.000 0.944 316 L HN 0.398 nan 8.230 nan 0.000 0.451 317 K N -1.618 118.733 120.400 -0.082 0.000 2.242 317 K HA -0.086 4.233 4.320 -0.002 0.000 0.200 317 K C 1.966 178.611 176.600 0.076 0.000 1.050 317 K CA 0.419 56.697 56.287 -0.016 0.000 0.981 317 K CB -0.299 32.194 32.500 -0.013 0.000 0.795 317 K HN -0.091 nan 8.250 nan 0.000 0.477 318 Y N 2.146 122.398 120.300 -0.079 0.000 2.114 318 Y HA -0.161 4.388 4.550 -0.001 0.000 0.282 318 Y C 2.836 178.655 175.900 -0.135 0.000 1.165 318 Y CA 0.523 58.567 58.100 -0.093 0.000 1.148 318 Y CB -1.207 37.190 38.460 -0.104 0.000 0.972 318 Y HN 0.246 nan 8.280 nan 0.000 0.504 319 A N 0.358 123.144 122.820 -0.057 0.000 1.848 319 A HA -0.310 4.009 4.320 -0.002 0.000 0.217 319 A C 2.457 180.018 177.584 -0.038 0.000 1.220 319 A CA 2.387 54.356 52.037 -0.113 0.000 0.645 319 A CB -1.134 17.739 19.000 -0.210 0.000 0.842 319 A HN 0.388 nan 8.150 nan 0.000 0.451 320 R N 0.065 120.548 120.500 -0.028 0.000 2.174 320 R HA -0.191 4.148 4.340 -0.002 0.000 0.253 320 R C 1.204 177.509 176.300 0.008 0.000 1.165 320 R CA 1.861 57.958 56.100 -0.005 0.000 0.984 320 R CB -0.307 29.994 30.300 0.001 0.000 0.873 320 R HN 0.733 nan 8.270 nan 0.000 0.456 321 E N -0.879 119.336 120.200 0.024 0.000 2.365 321 E HA 0.013 4.362 4.350 -0.002 0.000 0.188 321 E C 0.178 176.780 176.600 0.002 0.000 1.102 321 E CA -0.024 56.389 56.400 0.022 0.000 0.927 321 E CB 0.502 30.230 29.700 0.047 0.000 1.073 321 E HN 0.117 nan 8.360 nan 0.000 0.467 322 S N -1.121 114.578 115.700 -0.003 0.000 2.911 322 S HA 0.206 4.675 4.470 -0.002 0.000 0.261 322 S C 1.005 175.600 174.600 -0.007 0.000 1.021 322 S CA 0.165 58.359 58.200 -0.010 0.000 1.222 322 S CB 1.344 64.536 63.200 -0.013 0.000 1.171 322 S HN 0.461 nan 8.310 nan 0.000 0.669 323 G N 1.583 110.380 108.800 -0.004 0.000 2.175 323 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.265 323 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.265 323 G C 0.138 175.038 174.900 -0.000 0.000 0.979 323 G CA 0.532 45.631 45.100 -0.002 0.000 0.663 323 G HN 0.520 nan 8.290 nan 0.000 0.533 324 V N 1.027 120.938 119.914 -0.004 0.000 2.455 324 V HA 0.288 4.407 4.120 -0.002 0.000 0.273 324 V C 1.131 177.217 176.094 -0.013 0.000 1.045 324 V CA -0.203 62.096 62.300 -0.003 0.000 0.976 324 V CB 1.410 33.230 31.823 -0.005 0.000 0.993 324 V HN 0.515 nan 8.190 nan 0.000 0.475 325 K N 4.438 124.837 120.400 -0.001 0.000 2.441 325 K HA 0.143 4.462 4.320 -0.002 0.000 0.273 325 K C 0.018 176.598 176.600 -0.032 0.000 1.090 325 K CA 0.553 56.838 56.287 -0.003 0.000 1.158 325 K CB -0.007 32.501 32.500 0.013 0.000 0.847 325 K HN 0.860 nan 8.250 nan 0.000 0.483 326 A N 3.962 126.755 122.820 -0.046 0.000 2.342 326 A HA 0.634 4.953 4.320 -0.002 0.000 0.323 326 A C -1.274 176.236 177.584 -0.124 0.000 1.125 326 A CA -0.782 51.210 52.037 -0.074 0.000 0.785 326 A CB 1.657 20.620 19.000 -0.062 0.000 1.221 326 A HN 0.459 nan 8.150 nan 0.000 0.463 327 V N 3.680 123.503 119.914 -0.150 0.000 2.567 327 V HA 0.292 4.411 4.120 -0.002 0.000 0.298 327 V C -0.700 175.298 176.094 -0.160 0.000 1.047 327 V CA -0.922 61.186 62.300 -0.320 0.000 0.880 327 V CB 1.732 33.241 31.823 -0.522 0.000 1.009 327 V HN 1.111 nan 8.190 nan 0.000 0.429 328 N N 3.119 121.748 118.700 -0.118 0.000 2.447 328 N HA 0.441 5.180 4.740 -0.002 0.000 0.271 328 N C 1.014 176.556 175.510 0.053 0.000 1.226 328 N CA -0.130 52.929 53.050 0.016 0.000 0.980 328 N CB 1.140 39.670 38.487 0.071 0.000 1.206 328 N HN 0.560 nan 8.380 nan 0.000 0.558 329 G N -1.056 107.840 108.800 0.161 0.000 3.181 329 G HA2 0.014 3.973 3.960 -0.002 0.000 0.219 329 G HA3 0.014 3.973 3.960 -0.002 0.000 0.219 329 G C 0.818 175.823 174.900 0.175 0.000 1.182 329 G CA -0.173 45.039 45.100 0.186 0.000 0.791 329 G HN 0.474 nan 8.290 nan 0.000 0.537 330 L N -0.419 120.939 121.223 0.225 0.000 2.093 330 L HA 0.087 4.426 4.340 -0.002 0.000 0.208 330 L C 2.287 179.305 176.870 0.247 0.000 1.085 330 L CA 1.449 56.384 54.840 0.160 0.000 0.755 330 L CB -0.487 41.687 42.059 0.192 0.000 0.904 330 L HN 0.321 nan 8.230 nan 0.000 0.435 331 Y N -0.739 119.734 120.300 0.287 0.000 2.314 331 Y HA -0.232 4.317 4.550 -0.001 0.000 0.293 331 Y C 2.570 178.486 175.900 0.026 0.000 1.129 331 Y CA 1.961 60.160 58.100 0.164 0.000 1.201 331 Y CB -0.097 38.401 38.460 0.063 0.000 0.999 331 Y HN 0.302 nan 8.280 nan 0.000 0.541 332 M N -1.033 118.609 119.600 0.070 0.000 2.086 332 M HA -0.195 4.284 4.480 -0.002 0.000 0.261 332 M C 2.053 178.292 176.300 -0.102 0.000 1.067 332 M CA 1.845 57.138 55.300 -0.012 0.000 1.116 332 M CB -0.343 32.299 32.600 0.071 0.000 1.348 332 M HN 0.401 nan 8.290 nan 0.000 0.407 333 L N 0.171 121.309 121.223 -0.141 0.000 1.989 333 L HA -0.169 4.170 4.340 -0.002 0.000 0.211 333 L C 2.174 178.888 176.870 -0.261 0.000 1.071 333 L CA 1.707 56.407 54.840 -0.233 0.000 0.749 333 L CB -0.700 41.079 42.059 -0.466 0.000 0.890 333 L HN 0.213 nan 8.230 nan 0.000 0.431 334 V N -0.998 118.750 119.914 -0.276 0.000 2.295 334 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 334 V C 2.497 178.357 176.094 -0.390 0.000 1.049 334 V CA 1.913 64.016 62.300 -0.328 0.000 1.024 334 V CB -0.760 30.909 31.823 -0.256 0.000 0.648 334 V HN 0.524 nan 8.190 nan 0.000 0.447 335 S N -0.490 114.942 115.700 -0.448 0.000 2.383 335 S HA -0.243 4.226 4.470 -0.002 0.000 0.227 335 S C 1.969 176.418 174.600 -0.251 0.000 1.026 335 S CA 1.473 59.444 58.200 -0.381 0.000 0.981 335 S CB -0.344 62.653 63.200 -0.338 0.000 0.818 335 S HN 0.658 nan 8.310 nan 0.000 0.472 336 Q N 1.491 121.168 119.800 -0.204 0.000 2.172 336 Q HA 0.012 4.351 4.340 -0.002 0.000 0.200 336 Q C 2.180 178.065 176.000 -0.191 0.000 0.964 336 Q CA 1.352 57.070 55.803 -0.141 0.000 0.855 336 Q CB -0.362 28.334 28.738 -0.070 0.000 0.918 336 Q HN 0.503 nan 8.270 nan 0.000 0.444 337 A N 1.147 123.804 122.820 -0.272 0.000 1.877 337 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 337 A C 2.375 179.696 177.584 -0.439 0.000 1.186 337 A CA 1.921 53.694 52.037 -0.441 0.000 0.620 337 A CB -0.933 17.577 19.000 -0.816 0.000 0.822 337 A HN 0.521 nan 8.150 nan 0.000 0.443 338 A N -0.027 122.567 122.820 -0.377 0.000 1.883 338 A HA 0.101 4.420 4.320 -0.002 0.000 0.217 338 A C 2.538 179.965 177.584 -0.262 0.000 1.186 338 A CA 2.371 54.231 52.037 -0.295 0.000 0.624 338 A CB -1.153 17.697 19.000 -0.250 0.000 0.822 338 A HN 1.136 nan 8.150 nan 0.000 0.444 339 A N -0.554 122.121 122.820 -0.241 0.000 1.940 339 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 339 A C 2.419 179.795 177.584 -0.346 0.000 1.176 339 A CA 2.131 54.036 52.037 -0.221 0.000 0.631 339 A CB -0.867 18.045 19.000 -0.146 0.000 0.814 339 A HN 0.480 nan 8.150 nan 0.000 0.446 340 S N -0.182 115.251 115.700 -0.445 0.000 2.382 340 S HA -0.124 4.345 4.470 -0.002 0.000 0.228 340 S C 1.821 175.702 174.600 -1.198 0.000 1.027 340 S CA 1.277 58.958 58.200 -0.865 0.000 0.991 340 S CB -0.234 62.448 63.200 -0.864 0.000 0.823 340 S HN 0.602 nan 8.310 nan 0.000 0.469 341 E N 1.285 121.112 120.200 -0.621 0.000 2.152 341 E HA -0.077 4.272 4.350 -0.002 0.000 0.192 341 E C 1.959 178.490 176.600 -0.115 0.000 0.983 341 E CA 0.630 56.903 56.400 -0.211 0.000 0.818 341 E CB -0.213 29.454 29.700 -0.055 0.000 0.758 341 E HN 0.626 nan 8.360 nan 0.000 0.467 342 E N 0.516 120.601 120.200 -0.191 0.000 2.110 342 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 342 E C 2.154 178.672 176.600 -0.137 0.000 0.988 342 E CA 0.750 57.075 56.400 -0.124 0.000 0.804 342 E CB -0.080 29.541 29.700 -0.132 0.000 0.745 342 E HN 0.219 nan 8.360 nan 0.000 0.458 343 I N -0.081 120.313 120.570 -0.293 0.000 2.233 343 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 343 I C 1.987 178.037 176.117 -0.112 0.000 1.093 343 I CA 0.648 61.739 61.300 -0.348 0.000 1.380 343 I CB -0.158 37.434 38.000 -0.679 0.000 1.067 343 I HN 0.222 nan 8.210 nan 0.000 0.413 344 W N 0.982 122.286 121.300 0.007 0.000 2.374 344 W HA -0.105 4.555 4.660 -0.001 0.000 0.288 344 W C 2.117 178.725 176.519 0.149 0.000 1.218 344 W CA 0.796 58.222 57.345 0.135 0.000 1.245 344 W CB -1.220 28.442 29.460 0.336 0.000 1.126 344 W HN 0.261 nan 8.180 nan 0.000 0.545 345 N N -0.958 117.942 118.700 0.334 0.000 2.294 345 N HA -0.065 4.674 4.740 -0.002 0.000 0.186 345 N C -0.342 175.251 175.510 0.138 0.000 1.107 345 N CA 0.638 53.837 53.050 0.249 0.000 0.884 345 N CB 0.234 38.867 38.487 0.245 0.000 1.030 345 N HN -0.036 nan 8.380 nan 0.000 0.482 346 D N 1.051 121.502 120.400 0.086 0.000 2.775 346 D HA -0.131 4.508 4.640 -0.002 0.000 0.235 346 D C -0.068 176.255 176.300 0.039 0.000 1.120 346 D CA 0.620 54.649 54.000 0.048 0.000 0.708 346 D CB -1.569 39.269 40.800 0.064 0.000 1.084 346 D HN 0.473 nan 8.370 nan 0.000 0.434 347 I N -3.670 116.918 120.570 0.029 0.000 3.264 347 I HA 0.661 4.830 4.170 -0.002 0.000 0.309 347 I C 0.198 176.312 176.117 -0.005 0.000 1.099 347 I CA -0.965 60.347 61.300 0.020 0.000 0.989 347 I CB 2.024 40.043 38.000 0.031 0.000 1.250 347 I HN -0.207 nan 8.210 nan 0.000 0.478 348 S N 1.632 117.328 115.700 -0.007 0.000 2.532 348 S HA 0.691 5.160 4.470 -0.002 0.000 0.301 348 S C -0.489 174.096 174.600 -0.025 0.000 1.083 348 S CA -0.549 57.638 58.200 -0.021 0.000 1.025 348 S CB 1.728 64.919 63.200 -0.015 0.000 1.056 348 S HN 0.414 nan 8.310 nan 0.000 0.494 349 I N 2.046 122.590 120.570 -0.043 0.000 2.355 349 I HA 0.221 4.390 4.170 -0.002 0.000 0.288 349 I C -0.398 175.690 176.117 -0.048 0.000 0.999 349 I CA -0.668 60.601 61.300 -0.050 0.000 1.163 349 I CB 1.384 39.336 38.000 -0.079 0.000 1.316 349 I HN 0.558 nan 8.210 nan 0.000 0.454 350 D N 5.359 125.738 120.400 -0.037 0.000 2.493 350 D HA -0.087 4.552 4.640 -0.002 0.000 0.240 350 D C 1.331 177.609 176.300 -0.038 0.000 1.142 350 D CA 0.598 54.579 54.000 -0.032 0.000 0.872 350 D CB 0.951 41.737 40.800 -0.024 0.000 1.173 350 D HN 0.569 nan 8.370 nan 0.000 0.467 351 E N 2.718 122.899 120.200 -0.032 0.000 2.271 351 E HA -0.258 4.091 4.350 -0.002 0.000 0.209 351 E C 1.685 178.273 176.600 -0.021 0.000 1.046 351 E CA 1.035 57.422 56.400 -0.023 0.000 0.840 351 E CB 0.081 29.769 29.700 -0.020 0.000 0.738 351 E HN 0.584 nan 8.360 nan 0.000 0.470 352 I N 0.763 121.318 120.570 -0.025 0.000 2.315 352 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 352 I C 2.250 178.353 176.117 -0.023 0.000 1.117 352 I CA 0.790 62.077 61.300 -0.021 0.000 1.404 352 I CB -0.948 37.039 38.000 -0.021 0.000 1.071 352 I HN 0.193 nan 8.210 nan 0.000 0.419 353 I N 0.505 121.052 120.570 -0.037 0.000 2.286 353 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 353 I C 2.740 178.817 176.117 -0.066 0.000 1.115 353 I CA 1.023 62.292 61.300 -0.053 0.000 1.392 353 I CB -1.389 36.573 38.000 -0.063 0.000 1.065 353 I HN 0.015 nan 8.210 nan 0.000 0.418 354 V N 1.396 121.265 119.914 -0.075 0.000 2.287 354 V HA -0.284 3.836 4.120 -0.002 0.000 0.248 354 V C 2.188 178.282 176.094 0.000 0.000 1.053 354 V CA 2.080 64.317 62.300 -0.105 0.000 1.027 354 V CB -0.790 30.939 31.823 -0.156 0.000 0.646 354 V HN 0.307 nan 8.190 nan 0.000 0.447 355 D N -0.135 120.298 120.400 0.055 0.000 2.117 355 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 355 D C 2.195 178.579 176.300 0.139 0.000 0.987 355 D CA 1.288 55.360 54.000 0.121 0.000 0.829 355 D CB -0.274 40.552 40.800 0.043 0.000 0.961 355 D HN 0.575 nan 8.370 nan 0.000 0.460 356 E N 0.330 120.562 120.200 0.054 0.000 2.051 356 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 356 E C 2.353 178.966 176.600 0.022 0.000 0.991 356 E CA 0.508 56.927 56.400 0.032 0.000 0.799 356 E CB -0.080 29.616 29.700 -0.007 0.000 0.748 356 E HN 0.302 nan 8.360 nan 0.000 0.449 357 I N 0.665 121.226 120.570 -0.014 0.000 2.226 357 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 357 I C 2.403 178.509 176.117 -0.017 0.000 1.100 357 I CA 1.091 62.346 61.300 -0.075 0.000 1.374 357 I CB -0.262 37.644 38.000 -0.156 0.000 1.057 357 I HN 0.096 nan 8.210 nan 0.000 0.413 358 F N 1.902 121.803 119.950 -0.081 0.000 2.134 358 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 358 F C 2.385 178.187 175.800 0.004 0.000 1.097 358 F CA 1.776 59.760 58.000 -0.027 0.000 1.264 358 F CB -0.176 38.874 39.000 0.083 0.000 1.001 358 F HN -0.005 nan 8.300 nan 0.000 0.479 359 E N -0.133 120.127 120.200 0.099 0.000 2.047 359 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 359 E C 2.339 178.882 176.600 -0.095 0.000 0.987 359 E CA 1.473 57.861 56.400 -0.019 0.000 0.799 359 E CB -0.387 29.370 29.700 0.096 0.000 0.752 359 E HN 0.278 nan 8.360 nan 0.000 0.449 360 V N 1.345 121.232 119.914 -0.045 0.000 2.332 360 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 360 V C 2.196 178.272 176.094 -0.029 0.000 1.055 360 V CA 1.297 63.586 62.300 -0.018 0.000 1.038 360 V CB -0.263 31.567 31.823 0.011 0.000 0.651 360 V HN 0.369 nan 8.190 nan 0.000 0.450 361 L N -0.528 120.636 121.223 -0.098 0.000 2.156 361 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 361 L C 2.602 179.333 176.870 -0.231 0.000 1.095 361 L CA 1.655 56.425 54.840 -0.117 0.000 0.770 361 L CB -1.054 40.902 42.059 -0.173 0.000 0.914 361 L HN 0.428 nan 8.230 nan 0.000 0.439 362 E N 0.732 120.722 120.200 -0.349 0.000 2.038 362 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 362 E C 2.081 178.569 176.600 -0.188 0.000 1.000 362 E CA 1.957 58.135 56.400 -0.370 0.000 0.803 362 E CB 0.226 29.592 29.700 -0.555 0.000 0.750 362 E HN 0.553 nan 8.360 nan 0.000 0.448 363 E N 2.101 122.222 120.200 -0.132 0.000 2.038 363 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 363 E C 1.979 178.539 176.600 -0.067 0.000 1.000 363 E CA 1.793 58.150 56.400 -0.072 0.000 0.803 363 E CB -0.775 28.901 29.700 -0.041 0.000 0.750 363 E HN 0.053 nan 8.360 nan 0.000 0.448 364 K N 0.238 120.597 120.400 -0.068 0.000 2.074 364 K HA -0.080 4.239 4.320 -0.002 0.000 0.209 364 K C 2.124 178.676 176.600 -0.080 0.000 1.048 364 K CA 1.611 57.859 56.287 -0.066 0.000 0.926 364 K CB -0.529 31.939 32.500 -0.053 0.000 0.713 364 K HN 0.505 nan 8.250 nan 0.000 0.444 365 I N 0.698 121.191 120.570 -0.129 0.000 2.830 365 I HA -0.201 3.968 4.170 -0.002 0.000 0.263 365 I C 1.923 178.012 176.117 -0.047 0.000 1.230 365 I CA 0.832 62.068 61.300 -0.107 0.000 1.480 365 I CB -0.087 37.822 38.000 -0.152 0.000 1.095 365 I HN 0.166 nan 8.210 nan 0.000 0.455 366 K N 0.340 120.711 120.400 -0.049 0.000 2.186 366 K HA 0.039 4.358 4.320 -0.002 0.000 0.202 366 K C 1.240 177.828 176.600 -0.021 0.000 1.052 366 K CA 0.185 56.454 56.287 -0.030 0.000 0.965 366 K CB 0.074 32.556 32.500 -0.030 0.000 0.746 366 K HN 0.146 nan 8.250 nan 0.000 0.457 367 S N 0.000 115.686 115.700 -0.023 0.000 2.498 367 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 367 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 367 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 367 S HN 0.000 nan 8.310 nan 0.000 0.517