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 2pz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLQEQIMKA LHVQPVIDPK AEIRKRVDFL KDYVKKTGAK GFVLGISGGQ DATA SEQUENCE DSTLAGRLAQ LAVEEIRNEG GNATFIAVRL PYKVQKDEDD AQLALQFIQA DATA SEQUENCE DQSVAFDIAS TVDAFSNQYE NLLDESLTDF NKGNVKARIR MVTQYAIGGQ DATA SEQUENCE KGLLVIGTDH AAEAVTGFFT KFGDGGADLL PLTGLTKRQG RALLQELGAD DATA SEQUENCE ERLYLKMPTA DLLDEKPGQA DETELGITYD QLDDYLEGKT VPADVAEKIE DATA SEQUENCE KRYTVSEHKR QVPASMFDDW WKLAAALEHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 T N -0.132 114.403 114.554 -0.031 0.000 2.748 2 T HA 0.256 4.603 4.350 -0.005 0.000 0.304 2 T C 0.969 175.652 174.700 -0.027 0.000 1.041 2 T CA -0.568 61.517 62.100 -0.025 0.000 1.033 2 T CB 0.772 69.618 68.868 -0.036 0.000 0.995 2 T HN 0.652 nan 8.240 nan 0.000 0.536 3 L N 0.739 121.961 121.223 -0.002 0.000 2.042 3 L HA -0.071 4.266 4.340 -0.005 0.000 0.210 3 L C 2.914 179.763 176.870 -0.035 0.000 1.076 3 L CA 2.098 56.941 54.840 0.005 0.000 0.749 3 L CB -1.360 40.728 42.059 0.049 0.000 0.893 3 L HN 0.985 nan 8.230 nan 0.000 0.432 4 Q N -0.595 119.183 119.800 -0.035 0.000 2.135 4 Q HA -0.258 4.079 4.340 -0.005 0.000 0.204 4 Q C 1.945 177.790 176.000 -0.258 0.000 0.981 4 Q CA 2.219 57.891 55.803 -0.218 0.000 0.856 4 Q CB -0.138 28.335 28.738 -0.442 0.000 0.902 4 Q HN 0.692 nan 8.270 nan 0.000 0.425 5 E N -0.136 119.963 120.200 -0.169 0.000 2.152 5 E HA -0.168 4.179 4.350 -0.005 0.000 0.192 5 E C 2.139 178.670 176.600 -0.115 0.000 0.983 5 E CA 0.986 57.303 56.400 -0.139 0.000 0.818 5 E CB 0.078 29.720 29.700 -0.097 0.000 0.758 5 E HN 0.523 nan 8.360 nan 0.000 0.467 6 Q N 0.390 120.132 119.800 -0.097 0.000 2.123 6 Q HA -0.088 4.249 4.340 -0.005 0.000 0.199 6 Q C 2.277 178.203 176.000 -0.122 0.000 0.966 6 Q CA 0.882 56.641 55.803 -0.075 0.000 0.845 6 Q CB -0.019 28.701 28.738 -0.030 0.000 0.907 6 Q HN 0.340 nan 8.270 nan 0.000 0.439 7 I N 0.548 120.991 120.570 -0.212 0.000 2.202 7 I HA -0.282 3.885 4.170 -0.005 0.000 0.242 7 I C 2.391 178.386 176.117 -0.204 0.000 1.091 7 I CA 1.185 62.278 61.300 -0.346 0.000 1.368 7 I CB -0.191 37.516 38.000 -0.489 0.000 1.058 7 I HN 0.262 nan 8.210 nan 0.000 0.410 8 M N 0.199 119.693 119.600 -0.177 0.000 2.108 8 M HA -0.254 4.223 4.480 -0.005 0.000 0.261 8 M C 2.391 178.617 176.300 -0.123 0.000 1.066 8 M CA 1.816 57.034 55.300 -0.137 0.000 1.107 8 M CB -0.393 32.119 32.600 -0.147 0.000 1.356 8 M HN 0.115 nan 8.290 nan 0.000 0.406 9 K N 0.539 120.864 120.400 -0.124 0.000 2.001 9 K HA -0.092 4.225 4.320 -0.005 0.000 0.208 9 K C 2.022 178.486 176.600 -0.227 0.000 1.048 9 K CA 1.374 57.587 56.287 -0.123 0.000 0.932 9 K CB -0.122 32.329 32.500 -0.082 0.000 0.715 9 K HN 0.252 nan 8.250 nan 0.000 0.437 10 A N 1.246 123.950 122.820 -0.192 0.000 1.940 10 A HA -0.114 4.203 4.320 -0.005 0.000 0.219 10 A C 1.890 179.223 177.584 -0.418 0.000 1.176 10 A CA 1.301 53.200 52.037 -0.229 0.000 0.631 10 A CB -0.488 18.494 19.000 -0.030 0.000 0.814 10 A HN 0.359 nan 8.150 nan 0.000 0.446 11 L N -1.794 119.267 121.223 -0.270 0.000 2.611 11 L HA 0.116 4.452 4.340 -0.005 0.000 0.229 11 L C 0.068 176.865 176.870 -0.122 0.000 1.137 11 L CA 0.091 54.831 54.840 -0.167 0.000 0.901 11 L CB -0.698 41.354 42.059 -0.012 0.000 1.098 11 L HN 0.660 nan 8.230 nan 0.000 0.456 12 H N -2.344 116.716 119.070 -0.015 0.000 2.791 12 H HA -0.121 4.432 4.556 -0.005 0.000 0.302 12 H C 0.006 175.316 175.328 -0.029 0.000 1.198 12 H CA -0.111 55.919 56.048 -0.030 0.000 1.145 12 H CB -2.145 27.588 29.762 -0.047 0.000 1.385 12 H HN 0.058 nan 8.280 nan 0.000 0.409 13 V N 0.957 120.886 119.914 0.026 0.000 2.555 13 V HA 0.046 4.163 4.120 -0.005 0.000 0.286 13 V C 0.876 176.970 176.094 0.000 0.000 1.044 13 V CA 0.217 62.525 62.300 0.013 0.000 1.026 13 V CB 1.468 33.283 31.823 -0.012 0.000 0.981 13 V HN 0.392 nan 8.190 nan 0.000 0.480 14 Q N 5.794 125.593 119.800 -0.001 0.000 2.394 14 Q HA 0.281 4.618 4.340 -0.005 0.000 0.259 14 Q C -1.823 174.165 176.000 -0.019 0.000 1.021 14 Q CA -1.704 54.093 55.803 -0.011 0.000 0.805 14 Q CB 1.960 30.692 28.738 -0.011 0.000 1.226 14 Q HN 0.474 nan 8.270 nan 0.000 0.476 15 P HA -0.179 nan 4.420 nan 0.000 0.216 15 P C -0.263 177.021 177.300 -0.026 0.000 1.150 15 P CA 1.071 64.152 63.100 -0.031 0.000 0.843 15 P CB 0.344 32.021 31.700 -0.038 0.000 0.787 16 V N 0.345 120.244 119.914 -0.025 0.000 2.588 16 V HA 0.419 4.536 4.120 -0.005 0.000 0.304 16 V C 0.133 176.213 176.094 -0.024 0.000 1.042 16 V CA -0.829 61.456 62.300 -0.024 0.000 0.877 16 V CB 1.973 33.782 31.823 -0.023 0.000 0.996 16 V HN -0.080 nan 8.190 nan 0.000 0.425 17 I N 0.175 120.728 120.570 -0.027 0.000 3.074 17 I HA 0.803 4.970 4.170 -0.005 0.000 0.310 17 I C -1.365 174.734 176.117 -0.029 0.000 1.153 17 I CA -0.849 60.434 61.300 -0.028 0.000 0.993 17 I CB 2.596 40.577 38.000 -0.032 0.000 1.237 17 I HN 0.552 nan 8.210 nan 0.000 0.443 18 D N 3.311 123.695 120.400 -0.027 0.000 2.453 18 D HA 0.483 5.120 4.640 -0.005 0.000 0.238 18 D C -2.062 174.221 176.300 -0.029 0.000 1.088 18 D CA -2.227 51.757 54.000 -0.027 0.000 0.854 18 D CB 2.147 42.935 40.800 -0.021 0.000 1.076 18 D HN 0.229 nan 8.370 nan 0.000 0.533 19 P HA -0.200 nan 4.420 nan 0.000 0.216 19 P C 0.836 178.119 177.300 -0.028 0.000 1.154 19 P CA 1.495 64.571 63.100 -0.039 0.000 0.865 19 P CB 0.262 31.932 31.700 -0.050 0.000 0.789 20 K N -0.722 119.664 120.400 -0.022 0.000 2.057 20 K HA -0.063 4.254 4.320 -0.005 0.000 0.207 20 K C 2.182 178.774 176.600 -0.014 0.000 1.049 20 K CA 1.514 57.792 56.287 -0.015 0.000 0.931 20 K CB -0.670 31.823 32.500 -0.012 0.000 0.714 20 K HN 0.056 nan 8.250 nan 0.000 0.440 21 A N 1.689 124.500 122.820 -0.015 0.000 1.898 21 A HA -0.165 4.152 4.320 -0.005 0.000 0.216 21 A C 1.973 179.547 177.584 -0.015 0.000 1.181 21 A CA 1.319 53.348 52.037 -0.014 0.000 0.620 21 A CB -0.238 18.753 19.000 -0.014 0.000 0.819 21 A HN 0.140 nan 8.150 nan 0.000 0.442 22 E N 0.127 120.315 120.200 -0.021 0.000 2.077 22 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 22 E C 1.957 178.545 176.600 -0.021 0.000 0.989 22 E CA 1.092 57.477 56.400 -0.025 0.000 0.800 22 E CB -0.442 29.238 29.700 -0.033 0.000 0.746 22 E HN 0.730 nan 8.360 nan 0.000 0.452 23 I N 0.662 121.220 120.570 -0.019 0.000 2.226 23 I HA -0.284 3.883 4.170 -0.005 0.000 0.245 23 I C 2.618 178.729 176.117 -0.010 0.000 1.100 23 I CA 0.980 62.271 61.300 -0.016 0.000 1.374 23 I CB -0.184 37.809 38.000 -0.012 0.000 1.057 23 I HN 0.007 nan 8.210 nan 0.000 0.413 24 R N 1.700 122.196 120.500 -0.007 0.000 2.073 24 R HA -0.149 4.188 4.340 -0.005 0.000 0.234 24 R C 2.110 178.417 176.300 0.011 0.000 1.134 24 R CA 1.717 57.817 56.100 -0.000 0.000 0.952 24 R CB -0.280 30.020 30.300 -0.001 0.000 0.850 24 R HN 0.240 nan 8.270 nan 0.000 0.433 25 K N -0.338 120.068 120.400 0.009 0.000 2.097 25 K HA -0.087 4.229 4.320 -0.005 0.000 0.205 25 K C 2.264 178.896 176.600 0.053 0.000 1.050 25 K CA 1.634 57.934 56.287 0.021 0.000 0.938 25 K CB -0.103 32.395 32.500 -0.004 0.000 0.718 25 K HN 0.169 nan 8.250 nan 0.000 0.442 26 R N 0.414 120.935 120.500 0.035 0.000 2.119 26 R HA -0.020 4.317 4.340 -0.005 0.000 0.222 26 R C 2.272 178.615 176.300 0.071 0.000 1.088 26 R CA 0.625 56.767 56.100 0.069 0.000 0.984 26 R CB -0.154 30.153 30.300 0.012 0.000 0.884 26 R HN -0.032 nan 8.270 nan 0.000 0.447 27 V N 1.308 121.231 119.914 0.015 0.000 2.379 27 V HA -0.192 3.925 4.120 -0.005 0.000 0.245 27 V C 1.418 177.518 176.094 0.010 0.000 1.044 27 V CA 1.769 64.056 62.300 -0.021 0.000 1.036 27 V CB -0.326 31.480 31.823 -0.029 0.000 0.664 27 V HN 0.207 nan 8.190 nan 0.000 0.453 28 D N -0.257 120.170 120.400 0.045 0.000 2.117 28 D HA -0.183 4.453 4.640 -0.005 0.000 0.197 28 D C 1.849 178.211 176.300 0.103 0.000 0.987 28 D CA 1.238 55.275 54.000 0.061 0.000 0.829 28 D CB -0.302 40.536 40.800 0.063 0.000 0.961 28 D HN 0.442 nan 8.370 nan 0.000 0.460 29 F N 1.433 121.379 119.950 -0.005 0.000 2.095 29 F HA -0.140 4.384 4.527 -0.005 0.000 0.298 29 F C 2.029 177.861 175.800 0.053 0.000 1.104 29 F CA 1.187 59.194 58.000 0.013 0.000 1.232 29 F CB -0.597 38.385 39.000 -0.030 0.000 0.987 29 F HN -0.096 nan 8.300 nan 0.000 0.475 30 L N 0.161 121.193 121.223 -0.317 0.000 2.042 30 L HA -0.258 4.079 4.340 -0.005 0.000 0.210 30 L C 2.494 179.354 176.870 -0.017 0.000 1.076 30 L CA 1.851 56.462 54.840 -0.383 0.000 0.749 30 L CB -0.756 41.041 42.059 -0.435 0.000 0.893 30 L HN 0.124 nan 8.230 nan 0.000 0.432 31 K N -0.284 120.125 120.400 0.014 0.000 2.057 31 K HA -0.145 4.172 4.320 -0.005 0.000 0.206 31 K C 1.773 178.385 176.600 0.021 0.000 1.050 31 K CA 1.405 57.728 56.287 0.059 0.000 0.935 31 K CB -0.161 32.361 32.500 0.037 0.000 0.715 31 K HN 0.251 nan 8.250 nan 0.000 0.439 32 D N 0.071 120.476 120.400 0.008 0.000 2.117 32 D HA -0.179 4.457 4.640 -0.005 0.000 0.197 32 D C 1.816 178.108 176.300 -0.012 0.000 0.987 32 D CA 1.161 55.171 54.000 0.016 0.000 0.829 32 D CB -0.293 40.553 40.800 0.076 0.000 0.961 32 D HN 0.168 nan 8.370 nan 0.000 0.460 33 Y N 1.382 121.581 120.300 -0.168 0.000 2.133 33 Y HA -0.181 4.366 4.550 -0.005 0.000 0.287 33 Y C 2.372 178.222 175.900 -0.082 0.000 1.134 33 Y CA 1.101 59.108 58.100 -0.155 0.000 1.133 33 Y CB -0.464 37.776 38.460 -0.368 0.000 0.987 33 Y HN -0.207 nan 8.280 nan 0.000 0.502 34 V N 0.782 120.727 119.914 0.053 0.000 2.392 34 V HA -0.321 3.795 4.120 -0.005 0.000 0.249 34 V C 2.079 178.092 176.094 -0.135 0.000 1.059 34 V CA 2.341 64.611 62.300 -0.050 0.000 1.051 34 V CB -0.400 31.352 31.823 -0.118 0.000 0.658 34 V HN 0.456 nan 8.190 nan 0.000 0.455 35 K N -0.534 119.804 120.400 -0.103 0.000 2.147 35 K HA -0.215 4.102 4.320 -0.005 0.000 0.205 35 K C 2.223 178.746 176.600 -0.128 0.000 1.049 35 K CA 1.492 57.720 56.287 -0.097 0.000 0.936 35 K CB -0.183 32.281 32.500 -0.061 0.000 0.722 35 K HN 0.237 nan 8.250 nan 0.000 0.446 36 K N 0.427 120.714 120.400 -0.189 0.000 2.148 36 K HA -0.089 4.228 4.320 -0.005 0.000 0.204 36 K C 2.029 178.494 176.600 -0.224 0.000 1.050 36 K CA 1.717 57.875 56.287 -0.216 0.000 0.942 36 K CB -0.171 32.142 32.500 -0.312 0.000 0.724 36 K HN 0.303 nan 8.250 nan 0.000 0.446 37 T N -4.135 110.258 114.554 -0.268 0.000 3.054 37 T HA 0.141 4.488 4.350 -0.005 0.000 0.259 37 T C 1.369 175.996 174.700 -0.122 0.000 1.092 37 T CA 0.567 62.550 62.100 -0.193 0.000 1.121 37 T CB 0.017 68.774 68.868 -0.185 0.000 0.912 37 T HN 0.264 nan 8.240 nan 0.000 0.489 38 G N 1.488 110.215 108.800 -0.121 0.000 2.160 38 G HA2 -0.021 3.936 3.960 -0.005 0.000 0.251 38 G HA3 -0.021 3.936 3.960 -0.005 0.000 0.251 38 G C 0.290 175.132 174.900 -0.097 0.000 1.008 38 G CA 0.095 45.138 45.100 -0.095 0.000 0.724 38 G HN 1.161 nan 8.290 nan 0.000 0.514 39 A N -0.667 122.080 122.820 -0.121 0.000 2.296 39 A HA 0.724 5.041 4.320 -0.005 0.000 0.264 39 A C 1.278 178.762 177.584 -0.167 0.000 1.097 39 A CA 0.236 52.193 52.037 -0.133 0.000 0.811 39 A CB 0.433 19.343 19.000 -0.150 0.000 1.072 39 A HN 0.132 nan 8.150 nan 0.000 0.495 40 K N 0.062 120.366 120.400 -0.159 0.000 2.387 40 K HA 0.302 4.619 4.320 -0.005 0.000 0.198 40 K C 0.715 177.192 176.600 -0.206 0.000 1.022 40 K CA 0.887 57.084 56.287 -0.150 0.000 1.128 40 K CB 0.059 32.501 32.500 -0.096 0.000 0.853 40 K HN 1.098 nan 8.250 nan 0.000 0.523 41 G N 0.084 108.666 108.800 -0.363 0.000 2.332 41 G HA2 0.166 4.123 3.960 -0.005 0.000 0.265 41 G HA3 0.166 4.123 3.960 -0.005 0.000 0.265 41 G C -1.605 172.876 174.900 -0.699 0.000 1.329 41 G CA -1.022 43.766 45.100 -0.520 0.000 0.949 41 G HN 0.003 nan 8.290 nan 0.000 0.476 42 F N -1.072 118.942 119.950 0.106 0.000 2.620 42 F HA 0.831 5.355 4.527 -0.005 0.000 0.320 42 F C 0.106 176.039 175.800 0.223 0.000 1.069 42 F CA -1.057 57.021 58.000 0.131 0.000 0.953 42 F CB 2.405 41.463 39.000 0.096 0.000 1.322 42 F HN 0.524 nan 8.300 nan 0.000 0.479 43 V N 2.839 122.960 119.914 0.346 0.000 2.841 43 V HA 0.872 4.989 4.120 -0.005 0.000 0.310 43 V C -2.076 174.140 176.094 0.203 0.000 1.090 43 V CA -0.617 61.785 62.300 0.171 0.000 0.930 43 V CB 2.068 33.889 31.823 -0.004 0.000 1.014 43 V HN 0.703 nan 8.190 nan 0.000 0.425 44 L N 5.215 126.547 121.223 0.181 0.000 2.549 44 L HA 0.874 5.211 4.340 -0.005 0.000 0.259 44 L C -0.024 176.901 176.870 0.091 0.000 0.934 44 L CA 0.462 55.404 54.840 0.171 0.000 0.865 44 L CB 2.016 44.264 42.059 0.314 0.000 1.352 44 L HN 0.849 nan 8.230 nan 0.000 0.410 45 G N 5.061 113.898 108.800 0.061 0.000 2.364 45 G HA2 0.501 4.458 3.960 -0.005 0.000 0.267 45 G HA3 0.501 4.458 3.960 -0.005 0.000 0.267 45 G C -0.558 174.388 174.900 0.076 0.000 1.233 45 G CA -0.324 44.806 45.100 0.049 0.000 0.885 45 G HN 0.426 nan 8.290 nan 0.000 0.490 46 I N 3.077 123.691 120.570 0.073 0.000 2.328 46 I HA 0.149 4.316 4.170 -0.005 0.000 0.287 46 I C 1.259 177.422 176.117 0.076 0.000 1.012 46 I CA -0.592 60.761 61.300 0.089 0.000 1.195 46 I CB 1.152 39.207 38.000 0.093 0.000 1.350 46 I HN 0.592 nan 8.210 nan 0.000 0.464 47 S N 3.260 119.007 115.700 0.078 0.000 2.503 47 S HA 0.217 4.684 4.470 -0.005 0.000 0.215 47 S C 1.348 175.989 174.600 0.068 0.000 1.003 47 S CA 0.450 58.694 58.200 0.072 0.000 0.910 47 S CB 0.602 63.845 63.200 0.073 0.000 0.790 47 S HN 0.992 nan 8.310 nan 0.000 0.514 48 G N 0.399 109.241 108.800 0.071 0.000 2.195 48 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.224 48 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.224 48 G C 0.393 175.324 174.900 0.051 0.000 0.990 48 G CA -0.235 44.901 45.100 0.060 0.000 0.639 48 G HN 1.056 nan 8.290 nan 0.000 0.514 49 G N -0.714 108.122 108.800 0.060 0.000 2.476 49 G HA2 0.507 4.464 3.960 -0.005 0.000 0.286 49 G HA3 0.507 4.464 3.960 -0.005 0.000 0.286 49 G C 0.739 175.667 174.900 0.046 0.000 1.177 49 G CA 0.802 45.935 45.100 0.054 0.000 0.870 49 G HN 0.432 nan 8.290 nan 0.000 0.528 50 Q N -0.262 119.553 119.800 0.025 0.000 2.062 50 Q HA -0.212 4.125 4.340 -0.005 0.000 0.209 50 Q C 1.629 177.631 176.000 0.004 0.000 0.996 50 Q CA 2.356 58.162 55.803 0.005 0.000 0.859 50 Q CB -0.088 28.630 28.738 -0.034 0.000 0.920 50 Q HN 0.650 nan 8.270 nan 0.000 0.415 51 D N -0.033 120.372 120.400 0.010 0.000 2.097 51 D HA -0.142 4.495 4.640 -0.005 0.000 0.195 51 D C 2.144 178.472 176.300 0.047 0.000 0.989 51 D CA 1.848 55.861 54.000 0.022 0.000 0.827 51 D CB -0.418 40.442 40.800 0.100 0.000 0.966 51 D HN 0.413 nan 8.370 nan 0.000 0.456 52 S N -0.255 115.486 115.700 0.068 0.000 2.428 52 S HA -0.080 4.387 4.470 -0.005 0.000 0.230 52 S C 2.039 176.702 174.600 0.105 0.000 1.014 52 S CA 1.101 59.350 58.200 0.082 0.000 0.957 52 S CB -0.566 62.689 63.200 0.091 0.000 0.784 52 S HN 0.103 nan 8.310 nan 0.000 0.499 53 T N 2.789 117.410 114.554 0.111 0.000 2.708 53 T HA 0.040 4.386 4.350 -0.005 0.000 0.266 53 T C 1.662 176.487 174.700 0.209 0.000 1.037 53 T CA 1.405 63.610 62.100 0.175 0.000 1.146 53 T CB -0.503 68.445 68.868 0.134 0.000 0.865 53 T HN 0.309 nan 8.240 nan 0.000 0.435 54 L N 1.412 122.708 121.223 0.121 0.000 2.044 54 L HA 0.222 4.558 4.340 -0.005 0.000 0.205 54 L C 2.588 179.479 176.870 0.036 0.000 1.075 54 L CA 1.871 56.770 54.840 0.099 0.000 0.747 54 L CB -1.119 40.951 42.059 0.018 0.000 0.903 54 L HN 0.197 nan 8.230 nan 0.000 0.435 55 A N -0.504 122.318 122.820 0.003 0.000 1.972 55 A HA -0.047 4.270 4.320 -0.005 0.000 0.219 55 A C 2.298 179.799 177.584 -0.138 0.000 1.169 55 A CA 1.479 53.477 52.037 -0.066 0.000 0.635 55 A CB -1.529 17.445 19.000 -0.043 0.000 0.810 55 A HN 0.547 nan 8.150 nan 0.000 0.446 56 G N -0.559 108.218 108.800 -0.038 0.000 2.402 56 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.216 56 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.216 56 G C 1.698 176.480 174.900 -0.197 0.000 1.162 56 G CA 1.129 46.197 45.100 -0.054 0.000 0.777 56 G HN 0.495 nan 8.290 nan 0.000 0.539 57 R N 0.486 120.937 120.500 -0.083 0.000 2.096 57 R HA 0.129 4.465 4.340 -0.005 0.000 0.235 57 R C 2.539 178.718 176.300 -0.201 0.000 1.127 57 R CA 0.968 56.965 56.100 -0.171 0.000 0.968 57 R CB -0.773 29.450 30.300 -0.130 0.000 0.861 57 R HN 0.406 nan 8.270 nan 0.000 0.440 58 L N -0.388 120.725 121.223 -0.183 0.000 2.083 58 L HA -0.087 4.250 4.340 -0.005 0.000 0.209 58 L C 2.423 179.101 176.870 -0.320 0.000 1.083 58 L CA 1.372 56.092 54.840 -0.199 0.000 0.752 58 L CB -0.681 41.280 42.059 -0.164 0.000 0.899 58 L HN 0.294 nan 8.230 nan 0.000 0.433 59 A N -0.443 122.060 122.820 -0.529 0.000 1.930 59 A HA -0.247 4.070 4.320 -0.005 0.000 0.217 59 A C 2.222 179.484 177.584 -0.536 0.000 1.175 59 A CA 1.620 53.201 52.037 -0.761 0.000 0.627 59 A CB -0.421 17.779 19.000 -1.334 0.000 0.815 59 A HN 0.365 nan 8.150 nan 0.000 0.443 60 Q N 0.067 119.574 119.800 -0.488 0.000 2.079 60 Q HA -0.015 4.322 4.340 -0.005 0.000 0.200 60 Q C 1.835 177.788 176.000 -0.079 0.000 0.974 60 Q CA 1.514 57.240 55.803 -0.127 0.000 0.840 60 Q CB -0.522 28.209 28.738 -0.011 0.000 0.898 60 Q HN 0.649 nan 8.270 nan 0.000 0.430 61 L N -0.328 120.821 121.223 -0.123 0.000 2.046 61 L HA -0.156 4.180 4.340 -0.005 0.000 0.208 61 L C 2.353 179.195 176.870 -0.046 0.000 1.077 61 L CA 1.060 55.853 54.840 -0.077 0.000 0.747 61 L CB -0.786 41.222 42.059 -0.085 0.000 0.896 61 L HN 0.301 nan 8.230 nan 0.000 0.432 62 A N 0.275 123.058 122.820 -0.063 0.000 1.858 62 A HA -0.184 4.133 4.320 -0.005 0.000 0.216 62 A C 2.325 179.951 177.584 0.069 0.000 1.190 62 A CA 2.106 54.145 52.037 0.003 0.000 0.617 62 A CB -0.999 17.995 19.000 -0.010 0.000 0.827 62 A HN 0.315 nan 8.150 nan 0.000 0.443 63 V N -1.843 118.134 119.914 0.105 0.000 2.490 63 V HA -0.233 3.884 4.120 -0.005 0.000 0.250 63 V C 1.880 178.004 176.094 0.050 0.000 1.061 63 V CA 2.336 64.696 62.300 0.101 0.000 1.064 63 V CB -1.142 30.768 31.823 0.145 0.000 0.670 63 V HN 0.617 nan 8.190 nan 0.000 0.461 64 E N 0.489 120.710 120.200 0.035 0.000 2.106 64 E HA -0.194 4.153 4.350 -0.005 0.000 0.192 64 E C 2.282 178.889 176.600 0.011 0.000 0.984 64 E CA 1.589 58.001 56.400 0.019 0.000 0.806 64 E CB -0.177 29.527 29.700 0.007 0.000 0.750 64 E HN 0.749 nan 8.360 nan 0.000 0.458 65 E N 0.584 120.790 120.200 0.010 0.000 2.106 65 E HA -0.140 4.207 4.350 -0.005 0.000 0.192 65 E C 2.135 178.740 176.600 0.009 0.000 0.984 65 E CA 0.607 57.011 56.400 0.007 0.000 0.806 65 E CB -0.015 29.689 29.700 0.005 0.000 0.750 65 E HN 0.257 nan 8.360 nan 0.000 0.458 66 I N 0.850 121.430 120.570 0.016 0.000 2.226 66 I HA -0.291 3.876 4.170 -0.005 0.000 0.245 66 I C 2.495 178.611 176.117 -0.001 0.000 1.100 66 I CA 1.156 62.460 61.300 0.007 0.000 1.374 66 I CB -0.193 37.810 38.000 0.006 0.000 1.057 66 I HN 0.035 nan 8.210 nan 0.000 0.413 67 R N 0.384 120.885 120.500 0.002 0.000 2.092 67 R HA -0.119 4.218 4.340 -0.005 0.000 0.231 67 R C 2.026 178.325 176.300 -0.002 0.000 1.119 67 R CA 1.111 57.210 56.100 -0.001 0.000 0.970 67 R CB -0.449 29.853 30.300 0.003 0.000 0.864 67 R HN 0.420 nan 8.270 nan 0.000 0.440 68 N N 1.125 119.825 118.700 0.000 0.000 2.381 68 N HA -0.129 4.608 4.740 -0.005 0.000 0.182 68 N C 0.765 176.274 175.510 -0.002 0.000 1.025 68 N CA 1.009 54.058 53.050 -0.001 0.000 0.888 68 N CB 0.146 38.633 38.487 -0.000 0.000 0.965 68 N HN 0.405 nan 8.380 nan 0.000 0.438 69 E N -0.574 119.625 120.200 -0.003 0.000 2.476 69 E HA 0.140 4.487 4.350 -0.005 0.000 0.191 69 E C 0.762 177.358 176.600 -0.007 0.000 1.064 69 E CA 0.106 56.504 56.400 -0.004 0.000 0.866 69 E CB 0.236 29.934 29.700 -0.004 0.000 0.952 69 E HN 0.331 nan 8.360 nan 0.000 0.492 70 G N 0.979 109.774 108.800 -0.008 0.000 2.159 70 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.227 70 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.227 70 G C 0.484 175.376 174.900 -0.014 0.000 0.986 70 G CA -0.292 44.801 45.100 -0.010 0.000 0.651 70 G HN 0.485 nan 8.290 nan 0.000 0.523 71 G N -0.754 108.037 108.800 -0.016 0.000 2.532 71 G HA2 0.519 4.476 3.960 -0.005 0.000 0.291 71 G HA3 0.519 4.476 3.960 -0.005 0.000 0.291 71 G C -0.346 174.539 174.900 -0.025 0.000 1.349 71 G CA -0.047 45.039 45.100 -0.023 0.000 1.038 71 G HN 0.457 nan 8.290 nan 0.000 0.518 72 N N -0.374 118.305 118.700 -0.035 0.000 2.448 72 N HA 0.576 5.313 4.740 -0.005 0.000 0.279 72 N C -1.023 174.455 175.510 -0.053 0.000 1.025 72 N CA -0.230 52.797 53.050 -0.037 0.000 0.898 72 N CB 1.717 40.182 38.487 -0.038 0.000 1.303 72 N HN 0.769 nan 8.380 nan 0.000 0.495 73 A N 2.081 124.876 122.820 -0.042 0.000 2.604 73 A HA 0.735 5.052 4.320 -0.005 0.000 0.295 73 A C -1.161 176.414 177.584 -0.014 0.000 1.067 73 A CA -0.501 51.501 52.037 -0.058 0.000 0.683 73 A CB 1.391 20.351 19.000 -0.066 0.000 1.281 73 A HN 0.444 nan 8.150 nan 0.000 0.407 74 T N 0.872 115.421 114.554 -0.008 0.000 2.916 74 T HA 0.637 4.984 4.350 -0.005 0.000 0.305 74 T C -1.581 173.212 174.700 0.156 0.000 1.119 74 T CA -0.260 61.872 62.100 0.053 0.000 1.008 74 T CB 1.319 70.193 68.868 0.011 0.000 1.129 74 T HN 0.984 nan 8.240 nan 0.000 0.480 75 F N 3.004 122.972 119.950 0.030 0.000 2.493 75 F HA 0.733 5.257 4.527 -0.005 0.000 0.329 75 F C -1.454 174.368 175.800 0.036 0.000 1.126 75 F CA -1.810 56.234 58.000 0.073 0.000 0.937 75 F CB 0.636 39.696 39.000 0.101 0.000 1.146 75 F HN 0.445 nan 8.300 nan 0.000 0.442 76 I N 6.202 126.461 120.570 -0.517 0.000 2.355 76 I HA 0.502 4.669 4.170 -0.005 0.000 0.288 76 I C -0.246 175.350 176.117 -0.868 0.000 0.999 76 I CA -0.902 60.059 61.300 -0.566 0.000 1.163 76 I CB 1.471 39.331 38.000 -0.233 0.000 1.316 76 I HN 0.788 nan 8.210 nan 0.000 0.454 77 A N 6.446 128.768 122.820 -0.829 0.000 2.301 77 A HA 0.607 4.924 4.320 -0.005 0.000 0.298 77 A C -0.629 176.826 177.584 -0.214 0.000 1.185 77 A CA -0.424 51.301 52.037 -0.519 0.000 0.830 77 A CB 1.269 20.070 19.000 -0.331 0.000 1.112 77 A HN 0.519 nan 8.150 nan 0.000 0.508 78 V N 4.774 124.625 119.914 -0.105 0.000 2.487 78 V HA 0.471 4.588 4.120 -0.005 0.000 0.298 78 V C -0.406 175.697 176.094 0.016 0.000 1.028 78 V CA -0.922 61.355 62.300 -0.038 0.000 0.860 78 V CB 1.477 33.276 31.823 -0.041 0.000 0.991 78 V HN 0.935 nan 8.190 nan 0.000 0.427 79 R N 6.275 126.799 120.500 0.040 0.000 2.298 79 R HA 0.430 4.767 4.340 -0.005 0.000 0.310 79 R C -0.738 175.623 176.300 0.100 0.000 1.068 79 R CA -0.185 55.952 56.100 0.062 0.000 0.957 79 R CB 0.980 31.313 30.300 0.055 0.000 1.003 79 R HN 0.715 nan 8.270 nan 0.000 0.454 80 L N 5.547 126.831 121.223 0.102 0.000 2.732 80 L HA 0.279 4.616 4.340 -0.005 0.000 0.246 80 L C -1.989 174.965 176.870 0.140 0.000 1.407 80 L CA -1.534 53.390 54.840 0.140 0.000 0.861 80 L CB 1.226 43.347 42.059 0.103 0.000 1.161 80 L HN 0.272 nan 8.230 nan 0.000 0.510 81 P HA -0.015 nan 4.420 nan 0.000 0.274 81 P C -1.328 176.064 177.300 0.154 0.000 1.237 81 P CA -0.208 62.964 63.100 0.119 0.000 0.793 81 P CB 1.122 32.864 31.700 0.071 0.000 0.977 82 Y N 2.811 123.140 120.300 0.048 0.000 2.417 82 Y HA 0.266 4.813 4.550 -0.005 0.000 0.336 82 Y C 1.015 176.934 175.900 0.032 0.000 0.961 82 Y CA -0.011 58.115 58.100 0.044 0.000 1.215 82 Y CB 0.112 38.594 38.460 0.037 0.000 1.120 82 Y HN 0.579 nan 8.280 nan 0.000 0.499 83 K N 1.431 121.594 120.400 -0.395 0.000 1.909 83 K HA -0.211 4.106 4.320 -0.005 0.000 0.242 83 K C -1.002 175.531 176.600 -0.113 0.000 1.617 83 K CA 1.224 57.330 56.287 -0.301 0.000 0.522 83 K CB -1.414 30.849 32.500 -0.395 0.000 0.770 83 K HN 0.354 nan 8.250 nan 0.000 0.792 84 V N 2.288 122.161 119.914 -0.070 0.000 2.408 84 V HA 0.085 4.202 4.120 -0.005 0.000 0.267 84 V C 0.421 176.527 176.094 0.020 0.000 1.047 84 V CA 0.011 62.300 62.300 -0.018 0.000 0.937 84 V CB 0.965 32.779 31.823 -0.014 0.000 0.999 84 V HN 0.356 nan 8.190 nan 0.000 0.472 85 Q N 4.062 123.883 119.800 0.034 0.000 2.296 85 Q HA 0.124 4.461 4.340 -0.005 0.000 0.262 85 Q C 1.348 177.377 176.000 0.047 0.000 0.981 85 Q CA -0.106 55.731 55.803 0.057 0.000 0.905 85 Q CB 0.703 29.479 28.738 0.062 0.000 1.186 85 Q HN 0.718 nan 8.270 nan 0.000 0.399 86 K N 2.864 123.297 120.400 0.055 0.000 2.089 86 K HA -0.205 4.112 4.320 -0.005 0.000 0.210 86 K C 0.139 176.762 176.600 0.038 0.000 1.048 86 K CA 2.066 58.381 56.287 0.045 0.000 0.926 86 K CB 0.182 32.713 32.500 0.051 0.000 0.714 86 K HN 0.713 nan 8.250 nan 0.000 0.448 87 D N -0.338 120.087 120.400 0.042 0.000 2.894 87 D HA -0.002 4.635 4.640 -0.005 0.000 0.273 87 D C 0.771 177.092 176.300 0.035 0.000 1.328 87 D CA -0.173 53.848 54.000 0.035 0.000 0.845 87 D CB 0.879 41.702 40.800 0.037 0.000 1.072 87 D HN 0.173 nan 8.370 nan 0.000 0.484 88 E N 1.774 121.994 120.200 0.033 0.000 2.130 88 E HA -0.272 4.075 4.350 -0.005 0.000 0.196 88 E C 1.408 178.025 176.600 0.028 0.000 0.998 88 E CA 1.902 58.322 56.400 0.032 0.000 0.806 88 E CB -0.077 29.639 29.700 0.026 0.000 0.738 88 E HN 0.432 nan 8.360 nan 0.000 0.459 89 D N 0.218 120.632 120.400 0.023 0.000 2.123 89 D HA -0.225 4.412 4.640 -0.005 0.000 0.196 89 D C 1.154 177.466 176.300 0.021 0.000 0.992 89 D CA 1.492 55.504 54.000 0.019 0.000 0.833 89 D CB -0.645 40.163 40.800 0.013 0.000 0.954 89 D HN 0.237 nan 8.370 nan 0.000 0.455 90 D N 0.974 121.386 120.400 0.020 0.000 2.178 90 D HA -0.035 4.602 4.640 -0.005 0.000 0.202 90 D C 2.144 178.464 176.300 0.034 0.000 0.974 90 D CA 1.456 55.467 54.000 0.019 0.000 0.841 90 D CB -0.234 40.575 40.800 0.015 0.000 0.953 90 D HN 0.388 nan 8.370 nan 0.000 0.478 91 A N 0.937 123.782 122.820 0.041 0.000 1.898 91 A HA -0.171 4.146 4.320 -0.005 0.000 0.216 91 A C 2.126 179.742 177.584 0.055 0.000 1.181 91 A CA 1.053 53.122 52.037 0.052 0.000 0.620 91 A CB -0.284 18.747 19.000 0.051 0.000 0.819 91 A HN 0.040 nan 8.150 nan 0.000 0.442 92 Q N -0.869 118.957 119.800 0.044 0.000 2.124 92 Q HA -0.127 4.210 4.340 -0.005 0.000 0.202 92 Q C 2.038 178.070 176.000 0.054 0.000 0.977 92 Q CA 1.192 57.021 55.803 0.043 0.000 0.850 92 Q CB -0.586 28.171 28.738 0.031 0.000 0.901 92 Q HN 0.575 nan 8.270 nan 0.000 0.429 93 L N 0.606 121.859 121.223 0.051 0.000 2.093 93 L HA -0.051 4.286 4.340 -0.005 0.000 0.208 93 L C 2.074 179.006 176.870 0.103 0.000 1.085 93 L CA 1.906 56.780 54.840 0.058 0.000 0.755 93 L CB -0.807 41.268 42.059 0.025 0.000 0.904 93 L HN 0.111 nan 8.230 nan 0.000 0.435 94 A N -0.644 122.239 122.820 0.106 0.000 1.898 94 A HA -0.145 4.172 4.320 -0.005 0.000 0.216 94 A C 2.262 179.965 177.584 0.198 0.000 1.181 94 A CA 1.786 53.926 52.037 0.172 0.000 0.620 94 A CB -0.826 18.255 19.000 0.135 0.000 0.819 94 A HN 0.468 nan 8.150 nan 0.000 0.442 95 L N -0.863 120.435 121.223 0.126 0.000 2.079 95 L HA -0.276 4.061 4.340 -0.005 0.000 0.210 95 L C 2.868 179.793 176.870 0.091 0.000 1.081 95 L CA 1.676 56.574 54.840 0.096 0.000 0.752 95 L CB -0.584 41.510 42.059 0.058 0.000 0.896 95 L HN 0.502 nan 8.230 nan 0.000 0.433 96 Q N -1.103 118.759 119.800 0.104 0.000 2.170 96 Q HA -0.229 4.108 4.340 -0.005 0.000 0.203 96 Q C 2.013 178.093 176.000 0.132 0.000 0.976 96 Q CA 1.699 57.560 55.803 0.096 0.000 0.858 96 Q CB -0.133 28.659 28.738 0.091 0.000 0.907 96 Q HN 0.449 nan 8.270 nan 0.000 0.433 97 F N 0.474 120.446 119.950 0.037 0.000 2.187 97 F HA -0.011 4.512 4.527 -0.005 0.000 0.295 97 F C 1.677 177.507 175.800 0.050 0.000 1.091 97 F CA 0.823 58.847 58.000 0.040 0.000 1.308 97 F CB -0.031 38.993 39.000 0.040 0.000 1.030 97 F HN -0.077 nan 8.300 nan 0.000 0.487 98 I N 0.127 120.605 120.570 -0.152 0.000 2.315 98 I HA -0.254 3.913 4.170 -0.005 0.000 0.248 98 I C 0.637 176.676 176.117 -0.129 0.000 1.117 98 I CA 0.951 62.128 61.300 -0.206 0.000 1.404 98 I CB -0.527 37.520 38.000 0.079 0.000 1.071 98 I HN 0.143 nan 8.210 nan 0.000 0.419 99 Q N 0.233 120.005 119.800 -0.047 0.000 2.452 99 Q HA -0.167 4.170 4.340 -0.005 0.000 0.318 99 Q C 0.026 176.044 176.000 0.030 0.000 1.386 99 Q CA 0.759 56.550 55.803 -0.019 0.000 0.872 99 Q CB -1.651 27.055 28.738 -0.053 0.000 1.151 99 Q HN 0.553 nan 8.270 nan 0.000 0.417 100 A N 0.253 123.114 122.820 0.067 0.000 2.425 100 A HA 0.170 4.487 4.320 -0.005 0.000 0.242 100 A C 1.209 178.813 177.584 0.033 0.000 1.077 100 A CA 0.161 52.264 52.037 0.110 0.000 0.781 100 A CB 0.417 19.382 19.000 -0.058 0.000 1.020 100 A HN 0.264 nan 8.150 nan 0.000 0.494 101 D N 0.086 120.521 120.400 0.057 0.000 2.104 101 D HA -0.074 4.563 4.640 -0.005 0.000 0.194 101 D C 0.446 176.727 176.300 -0.033 0.000 0.994 101 D CA 1.654 55.666 54.000 0.021 0.000 0.830 101 D CB 0.122 40.949 40.800 0.045 0.000 0.959 101 D HN 0.694 nan 8.370 nan 0.000 0.452 102 Q N -0.951 118.791 119.800 -0.097 0.000 2.389 102 Q HA 0.519 4.855 4.340 -0.005 0.000 0.277 102 Q C -1.009 174.894 176.000 -0.163 0.000 1.082 102 Q CA -0.687 55.052 55.803 -0.106 0.000 0.810 102 Q CB 2.912 31.592 28.738 -0.097 0.000 1.374 102 Q HN 0.018 nan 8.270 nan 0.000 0.422 103 S N -0.121 115.516 115.700 -0.106 0.000 2.546 103 S HA 0.855 5.322 4.470 -0.005 0.000 0.274 103 S C -1.353 173.215 174.600 -0.054 0.000 1.121 103 S CA -0.730 57.409 58.200 -0.102 0.000 0.887 103 S CB 2.113 65.272 63.200 -0.068 0.000 1.094 103 S HN 0.484 nan 8.310 nan 0.000 0.474 104 V N 0.637 120.529 119.914 -0.037 0.000 3.087 104 V HA 0.882 4.999 4.120 -0.005 0.000 0.306 104 V C -1.114 175.003 176.094 0.039 0.000 1.187 104 V CA -0.290 62.013 62.300 0.005 0.000 0.999 104 V CB 2.024 33.858 31.823 0.018 0.000 1.049 104 V HN 1.666 nan 8.190 nan 0.000 0.431 105 A N 4.841 127.695 122.820 0.056 0.000 2.318 105 A HA 0.875 5.192 4.320 -0.005 0.000 0.324 105 A C -1.386 176.277 177.584 0.132 0.000 1.170 105 A CA -0.353 51.731 52.037 0.077 0.000 0.810 105 A CB 0.910 19.930 19.000 0.034 0.000 1.198 105 A HN 1.219 nan 8.150 nan 0.000 0.484 106 F N 2.788 122.738 119.950 0.000 0.000 2.610 106 F HA 0.322 4.846 4.527 -0.006 0.000 0.355 106 F C -0.480 175.329 175.800 0.014 0.000 1.140 106 F CA -0.889 57.115 58.000 0.006 0.000 1.037 106 F CB 1.261 40.267 39.000 0.010 0.000 1.287 106 F HN 0.589 nan 8.300 nan 0.000 0.457 107 D N 5.827 126.167 120.400 -0.099 0.000 2.371 107 D HA 0.081 4.718 4.640 -0.005 0.000 0.256 107 D C 1.254 177.571 176.300 0.029 0.000 1.193 107 D CA 0.109 54.089 54.000 -0.033 0.000 0.881 107 D CB 0.769 41.495 40.800 -0.124 0.000 1.143 107 D HN 0.663 nan 8.370 nan 0.000 0.473 108 I N 1.287 121.987 120.570 0.218 0.000 3.684 108 I HA 0.175 4.342 4.170 -0.005 0.000 0.304 108 I C 1.717 177.978 176.117 0.241 0.000 1.278 108 I CA -0.229 61.257 61.300 0.310 0.000 1.272 108 I CB 0.116 38.307 38.000 0.318 0.000 1.029 108 I HN 0.253 nan 8.210 nan 0.000 0.458 109 A N 2.589 125.469 122.820 0.100 0.000 1.873 109 A HA -0.266 4.051 4.320 -0.005 0.000 0.218 109 A C 2.640 180.279 177.584 0.091 0.000 1.193 109 A CA 2.822 54.861 52.037 0.004 0.000 0.629 109 A CB -1.188 17.575 19.000 -0.395 0.000 0.826 109 A HN 0.677 nan 8.150 nan 0.000 0.447 110 S N -1.004 114.712 115.700 0.026 0.000 2.383 110 S HA -0.183 4.284 4.470 -0.005 0.000 0.229 110 S C 1.836 176.500 174.600 0.107 0.000 1.030 110 S CA 2.128 60.354 58.200 0.044 0.000 1.002 110 S CB -1.246 61.951 63.200 -0.005 0.000 0.829 110 S HN 0.537 nan 8.310 nan 0.000 0.467 111 T N 2.078 116.719 114.554 0.145 0.000 2.732 111 T HA 0.045 4.392 4.350 -0.005 0.000 0.261 111 T C 1.964 176.787 174.700 0.205 0.000 1.040 111 T CA 1.292 63.498 62.100 0.176 0.000 1.145 111 T CB -0.626 68.364 68.868 0.203 0.000 0.866 111 T HN 0.272 nan 8.240 nan 0.000 0.427 112 V N 2.294 122.342 119.914 0.222 0.000 2.332 112 V HA -0.187 3.930 4.120 -0.005 0.000 0.248 112 V C 2.319 178.575 176.094 0.270 0.000 1.055 112 V CA 1.833 64.269 62.300 0.227 0.000 1.038 112 V CB -0.589 31.369 31.823 0.225 0.000 0.651 112 V HN 0.422 nan 8.190 nan 0.000 0.450 113 D N 0.198 120.754 120.400 0.260 0.000 2.144 113 D HA -0.074 4.563 4.640 -0.005 0.000 0.200 113 D C 2.219 178.617 176.300 0.164 0.000 0.978 113 D CA 1.491 55.616 54.000 0.208 0.000 0.833 113 D CB -0.340 40.560 40.800 0.167 0.000 0.961 113 D HN 0.438 nan 8.370 nan 0.000 0.470 114 A N 0.319 123.235 122.820 0.162 0.000 1.933 114 A HA -0.170 4.147 4.320 -0.005 0.000 0.218 114 A C 2.091 179.762 177.584 0.145 0.000 1.175 114 A CA 0.993 53.108 52.037 0.130 0.000 0.628 114 A CB -0.925 18.151 19.000 0.126 0.000 0.814 114 A HN 0.267 nan 8.150 nan 0.000 0.444 115 F N 1.864 121.864 119.950 0.083 0.000 2.084 115 F HA -0.180 4.346 4.527 -0.003 0.000 0.296 115 F C 2.800 178.668 175.800 0.112 0.000 1.111 115 F CA 2.117 60.172 58.000 0.091 0.000 1.224 115 F CB -0.389 38.657 39.000 0.077 0.000 0.991 115 F HN 0.316 nan 8.300 nan 0.000 0.471 116 S N -0.013 115.805 115.700 0.197 0.000 2.368 116 S HA -0.259 4.208 4.470 -0.005 0.000 0.225 116 S C 1.749 176.363 174.600 0.023 0.000 1.030 116 S CA 1.666 59.920 58.200 0.090 0.000 0.999 116 S CB -1.384 61.901 63.200 0.141 0.000 0.844 116 S HN 0.628 nan 8.310 nan 0.000 0.459 117 N N 1.332 120.053 118.700 0.035 0.000 2.120 117 N HA -0.160 4.577 4.740 -0.005 0.000 0.188 117 N C 2.024 177.521 175.510 -0.022 0.000 1.024 117 N CA 1.304 54.367 53.050 0.021 0.000 0.852 117 N CB -0.250 38.257 38.487 0.033 0.000 1.003 117 N HN 0.464 nan 8.380 nan 0.000 0.424 118 Q N 0.324 120.080 119.800 -0.072 0.000 2.084 118 Q HA -0.185 4.152 4.340 -0.005 0.000 0.202 118 Q C 1.748 177.648 176.000 -0.167 0.000 0.978 118 Q CA 1.399 57.131 55.803 -0.118 0.000 0.844 118 Q CB -0.340 28.311 28.738 -0.144 0.000 0.898 118 Q HN 0.473 nan 8.270 nan 0.000 0.426 119 Y N 0.843 120.916 120.300 -0.379 0.000 2.145 119 Y HA -0.179 4.368 4.550 -0.006 0.000 0.286 119 Y C 2.118 177.924 175.900 -0.158 0.000 1.145 119 Y CA 2.210 60.108 58.100 -0.336 0.000 1.148 119 Y CB -0.190 38.007 38.460 -0.439 0.000 0.981 119 Y HN 0.307 nan 8.280 nan 0.000 0.507 120 E N -0.100 120.181 120.200 0.136 0.000 2.085 120 E HA -0.286 4.061 4.350 -0.005 0.000 0.194 120 E C 2.133 178.731 176.600 -0.003 0.000 0.994 120 E CA 1.380 57.840 56.400 0.100 0.000 0.801 120 E CB -0.415 29.332 29.700 0.079 0.000 0.743 120 E HN 0.657 nan 8.360 nan 0.000 0.453 121 N N -0.455 118.224 118.700 -0.035 0.000 2.244 121 N HA -0.119 4.618 4.740 -0.005 0.000 0.183 121 N C 1.795 177.255 175.510 -0.084 0.000 1.016 121 N CA 0.588 53.608 53.050 -0.049 0.000 0.866 121 N CB 0.135 38.597 38.487 -0.043 0.000 0.980 121 N HN 0.165 nan 8.380 nan 0.000 0.430 122 L N -0.018 121.120 121.223 -0.142 0.000 2.408 122 L HA 0.115 4.452 4.340 -0.005 0.000 0.215 122 L C 1.381 178.120 176.870 -0.218 0.000 1.081 122 L CA 0.057 54.797 54.840 -0.167 0.000 0.840 122 L CB 0.180 42.130 42.059 -0.182 0.000 1.002 122 L HN 0.205 nan 8.230 nan 0.000 0.468 123 L N -0.725 120.303 121.223 -0.325 0.000 2.607 123 L HA 0.102 4.439 4.340 -0.005 0.000 0.228 123 L C 0.281 177.064 176.870 -0.144 0.000 1.123 123 L CA 0.687 55.322 54.840 -0.341 0.000 0.890 123 L CB -0.564 41.025 42.059 -0.783 0.000 1.103 123 L HN 0.293 nan 8.230 nan 0.000 0.468 124 D N 1.825 122.173 120.400 -0.088 0.000 2.911 124 D HA -0.201 4.436 4.640 -0.005 0.000 0.227 124 D C 0.446 176.756 176.300 0.017 0.000 1.164 124 D CA 1.045 55.029 54.000 -0.027 0.000 0.782 124 D CB -0.348 40.434 40.800 -0.029 0.000 1.094 124 D HN 0.713 nan 8.370 nan 0.000 0.425 125 E N -1.835 118.402 120.200 0.063 0.000 2.407 125 E HA 0.525 4.872 4.350 -0.005 0.000 0.279 125 E C -0.745 175.967 176.600 0.187 0.000 1.012 125 E CA -1.023 55.447 56.400 0.116 0.000 0.800 125 E CB 1.221 31.002 29.700 0.135 0.000 1.276 125 E HN -0.021 nan 8.360 nan 0.000 0.452 126 S N 1.494 117.270 115.700 0.126 0.000 2.616 126 S HA 0.494 4.961 4.470 -0.005 0.000 0.277 126 S C 0.216 174.845 174.600 0.049 0.000 1.234 126 S CA -0.964 57.295 58.200 0.099 0.000 1.028 126 S CB 0.526 63.763 63.200 0.061 0.000 0.988 126 S HN 0.494 nan 8.310 nan 0.000 0.522 127 L N 3.070 124.268 121.223 -0.042 0.000 2.453 127 L HA 0.231 4.568 4.340 -0.005 0.000 0.272 127 L C 1.343 178.192 176.870 -0.035 0.000 1.182 127 L CA -0.518 54.241 54.840 -0.135 0.000 0.858 127 L CB 0.368 42.310 42.059 -0.194 0.000 1.120 127 L HN 0.954 nan 8.230 nan 0.000 0.474 128 T N -2.053 112.498 114.554 -0.006 0.000 2.795 128 T HA -0.049 4.298 4.350 -0.005 0.000 0.314 128 T C 0.819 175.542 174.700 0.038 0.000 1.069 128 T CA -0.542 61.584 62.100 0.043 0.000 1.071 128 T CB 0.909 69.831 68.868 0.091 0.000 0.988 128 T HN 0.654 nan 8.240 nan 0.000 0.543 129 D N -0.175 120.260 120.400 0.059 0.000 2.123 129 D HA -0.129 4.508 4.640 -0.005 0.000 0.196 129 D C 1.462 177.793 176.300 0.051 0.000 0.992 129 D CA 0.960 54.985 54.000 0.042 0.000 0.833 129 D CB -0.382 40.452 40.800 0.057 0.000 0.954 129 D HN 0.582 nan 8.370 nan 0.000 0.455 130 F N 1.226 121.158 119.950 -0.030 0.000 2.095 130 F HA -0.163 4.359 4.527 -0.008 0.000 0.298 130 F C 1.996 177.766 175.800 -0.050 0.000 1.104 130 F CA 1.444 59.424 58.000 -0.034 0.000 1.232 130 F CB -0.452 38.538 39.000 -0.017 0.000 0.987 130 F HN -0.048 nan 8.300 nan 0.000 0.475 131 N N 0.644 119.300 118.700 -0.073 0.000 2.244 131 N HA -0.185 4.552 4.740 -0.005 0.000 0.183 131 N C 1.900 177.278 175.510 -0.219 0.000 1.016 131 N CA 1.163 54.102 53.050 -0.186 0.000 0.866 131 N CB -0.474 37.987 38.487 -0.044 0.000 0.980 131 N HN 0.421 nan 8.380 nan 0.000 0.430 132 K N 0.815 121.117 120.400 -0.164 0.000 2.155 132 K HA -0.034 4.283 4.320 -0.005 0.000 0.203 132 K C 1.937 178.399 176.600 -0.230 0.000 1.052 132 K CA 1.068 57.263 56.287 -0.154 0.000 0.948 132 K CB -0.203 32.230 32.500 -0.112 0.000 0.728 132 K HN 0.093 nan 8.250 nan 0.000 0.448 133 G N 1.261 109.899 108.800 -0.269 0.000 2.418 133 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.217 133 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.217 133 G C 1.299 176.002 174.900 -0.329 0.000 1.158 133 G CA 0.661 45.584 45.100 -0.296 0.000 0.771 133 G HN 0.305 nan 8.290 nan 0.000 0.545 134 N N 0.340 118.784 118.700 -0.426 0.000 2.309 134 N HA -0.073 4.664 4.740 -0.005 0.000 0.182 134 N C 2.293 177.649 175.510 -0.255 0.000 1.018 134 N CA 0.795 53.628 53.050 -0.363 0.000 0.876 134 N CB -0.231 38.006 38.487 -0.415 0.000 0.972 134 N HN 0.204 nan 8.380 nan 0.000 0.434 135 V N 1.647 121.406 119.914 -0.258 0.000 2.343 135 V HA -0.211 3.906 4.120 -0.005 0.000 0.247 135 V C 2.163 178.138 176.094 -0.198 0.000 1.051 135 V CA 1.474 63.612 62.300 -0.270 0.000 1.036 135 V CB -0.343 31.311 31.823 -0.283 0.000 0.654 135 V HN 0.290 nan 8.190 nan 0.000 0.451 136 K N 0.411 120.700 120.400 -0.185 0.000 2.032 136 K HA -0.184 4.133 4.320 -0.005 0.000 0.209 136 K C 2.333 178.883 176.600 -0.084 0.000 1.048 136 K CA 1.650 57.860 56.287 -0.128 0.000 0.927 136 K CB -0.510 31.879 32.500 -0.185 0.000 0.712 136 K HN 0.470 nan 8.250 nan 0.000 0.441 137 A N 1.572 124.326 122.820 -0.111 0.000 1.908 137 A HA -0.192 4.125 4.320 -0.005 0.000 0.218 137 A C 2.073 179.629 177.584 -0.046 0.000 1.181 137 A CA 1.497 53.490 52.037 -0.073 0.000 0.627 137 A CB -0.411 18.528 19.000 -0.102 0.000 0.818 137 A HN 0.227 nan 8.150 nan 0.000 0.445 138 R N -0.699 119.757 120.500 -0.073 0.000 2.115 138 R HA 0.011 4.347 4.340 -0.005 0.000 0.226 138 R C 1.767 178.041 176.300 -0.044 0.000 1.100 138 R CA 1.134 57.204 56.100 -0.050 0.000 0.980 138 R CB -0.254 29.996 30.300 -0.084 0.000 0.875 138 R HN 0.426 nan 8.270 nan 0.000 0.445 139 I N 0.793 121.329 120.570 -0.056 0.000 2.439 139 I HA -0.178 3.988 4.170 -0.005 0.000 0.251 139 I C 2.092 178.204 176.117 -0.009 0.000 1.139 139 I CA 1.280 62.567 61.300 -0.023 0.000 1.438 139 I CB -0.752 37.256 38.000 0.013 0.000 1.085 139 I HN 0.159 nan 8.210 nan 0.000 0.427 140 R N -0.066 120.433 120.500 -0.000 0.000 2.092 140 R HA -0.137 4.200 4.340 -0.005 0.000 0.231 140 R C 2.229 178.532 176.300 0.006 0.000 1.119 140 R CA 1.071 57.171 56.100 0.000 0.000 0.970 140 R CB -0.298 30.013 30.300 0.018 0.000 0.864 140 R HN 0.310 nan 8.270 nan 0.000 0.440 141 M N 0.946 120.571 119.600 0.042 0.000 2.099 141 M HA -0.128 4.349 4.480 -0.005 0.000 0.262 141 M C 2.013 178.403 176.300 0.150 0.000 1.067 141 M CA 1.682 57.058 55.300 0.126 0.000 1.124 141 M CB -0.193 32.480 32.600 0.121 0.000 1.353 141 M HN -0.026 nan 8.290 nan 0.000 0.410 142 V N 0.855 120.799 119.914 0.050 0.000 2.287 142 V HA -0.292 3.825 4.120 -0.005 0.000 0.248 142 V C 2.393 178.478 176.094 -0.015 0.000 1.053 142 V CA 2.389 64.705 62.300 0.026 0.000 1.027 142 V CB -1.360 30.455 31.823 -0.013 0.000 0.646 142 V HN 0.555 nan 8.190 nan 0.000 0.447 143 T N -0.591 113.890 114.554 -0.122 0.000 2.708 143 T HA -0.262 4.085 4.350 -0.005 0.000 0.266 143 T C 1.906 176.479 174.700 -0.212 0.000 1.037 143 T CA 1.712 63.618 62.100 -0.323 0.000 1.146 143 T CB -0.281 68.237 68.868 -0.583 0.000 0.865 143 T HN 0.564 nan 8.240 nan 0.000 0.435 144 Q N -0.455 119.279 119.800 -0.110 0.000 2.119 144 Q HA -0.074 4.263 4.340 -0.005 0.000 0.201 144 Q C 1.957 177.874 176.000 -0.139 0.000 0.972 144 Q CA 1.355 57.091 55.803 -0.112 0.000 0.847 144 Q CB -0.257 28.427 28.738 -0.089 0.000 0.903 144 Q HN 0.591 nan 8.270 nan 0.000 0.433 145 Y N 0.014 120.282 120.300 -0.053 0.000 2.314 145 Y HA -0.107 4.440 4.550 -0.005 0.000 0.293 145 Y C 2.307 178.183 175.900 -0.039 0.000 1.129 145 Y CA 0.855 58.936 58.100 -0.031 0.000 1.201 145 Y CB -0.128 38.319 38.460 -0.023 0.000 0.999 145 Y HN 0.133 nan 8.280 nan 0.000 0.541 146 A N 0.147 123.002 122.820 0.059 0.000 1.873 146 A HA -0.148 4.168 4.320 -0.005 0.000 0.215 146 A C 2.167 179.740 177.584 -0.018 0.000 1.186 146 A CA 1.644 53.688 52.037 0.013 0.000 0.616 146 A CB -0.940 18.043 19.000 -0.029 0.000 0.823 146 A HN 0.447 nan 8.150 nan 0.000 0.442 147 I N -0.271 120.262 120.570 -0.062 0.000 2.226 147 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 147 I C 2.673 178.758 176.117 -0.054 0.000 1.100 147 I CA 1.101 62.365 61.300 -0.061 0.000 1.374 147 I CB -0.579 37.368 38.000 -0.088 0.000 1.057 147 I HN 0.403 nan 8.210 nan 0.000 0.413 148 G N 0.444 109.196 108.800 -0.079 0.000 2.422 148 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.218 148 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.218 148 G C 1.713 176.593 174.900 -0.034 0.000 1.146 148 G CA 0.806 45.855 45.100 -0.085 0.000 0.769 148 G HN 0.495 nan 8.290 nan 0.000 0.547 149 G N -0.183 108.619 108.800 0.003 0.000 2.402 149 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.216 149 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.216 149 G C 1.818 176.724 174.900 0.008 0.000 1.162 149 G CA 0.839 45.956 45.100 0.027 0.000 0.777 149 G HN 0.363 nan 8.290 nan 0.000 0.539 150 Q N 0.103 119.904 119.800 0.001 0.000 2.119 150 Q HA -0.007 4.330 4.340 -0.005 0.000 0.201 150 Q C 1.840 177.833 176.000 -0.010 0.000 0.972 150 Q CA 0.894 56.696 55.803 -0.001 0.000 0.847 150 Q CB -0.015 28.723 28.738 0.001 0.000 0.903 150 Q HN 0.315 nan 8.270 nan 0.000 0.433 151 K N -0.877 119.511 120.400 -0.021 0.000 2.358 151 K HA 0.181 4.498 4.320 -0.005 0.000 0.200 151 K C 0.616 177.193 176.600 -0.038 0.000 1.030 151 K CA 0.453 56.723 56.287 -0.029 0.000 1.097 151 K CB 0.893 33.372 32.500 -0.034 0.000 0.862 151 K HN 0.274 nan 8.250 nan 0.000 0.534 152 G N 2.171 110.950 108.800 -0.034 0.000 2.272 152 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.280 152 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.280 152 G C -0.192 174.666 174.900 -0.069 0.000 1.067 152 G CA 0.151 45.225 45.100 -0.043 0.000 0.902 152 G HN 0.201 nan 8.290 nan 0.000 0.500 153 L N -0.896 120.286 121.223 -0.068 0.000 2.330 153 L HA 0.703 5.040 4.340 -0.005 0.000 0.271 153 L C 0.858 177.685 176.870 -0.071 0.000 1.013 153 L CA -1.290 53.497 54.840 -0.090 0.000 0.816 153 L CB 1.625 43.650 42.059 -0.058 0.000 1.287 153 L HN 0.004 nan 8.230 nan 0.000 0.435 154 L N 1.825 123.019 121.223 -0.048 0.000 2.350 154 L HA 0.400 4.737 4.340 -0.005 0.000 0.275 154 L C -0.318 176.580 176.870 0.047 0.000 1.099 154 L CA -0.820 54.043 54.840 0.037 0.000 0.808 154 L CB 1.742 43.903 42.059 0.171 0.000 1.149 154 L HN 0.262 nan 8.230 nan 0.000 0.442 155 V N 4.285 124.126 119.914 -0.123 0.000 2.432 155 V HA 0.252 4.369 4.120 -0.005 0.000 0.271 155 V C 0.440 176.507 176.094 -0.044 0.000 1.046 155 V CA -0.229 61.957 62.300 -0.191 0.000 0.945 155 V CB 1.172 32.619 31.823 -0.626 0.000 0.992 155 V HN 0.460 nan 8.190 nan 0.000 0.471 156 I N 4.117 124.688 120.570 0.002 0.000 2.428 156 I HA 0.466 4.633 4.170 -0.005 0.000 0.289 156 I C 1.005 177.108 176.117 -0.024 0.000 1.019 156 I CA 0.253 61.531 61.300 -0.037 0.000 1.351 156 I CB 1.275 39.218 38.000 -0.094 0.000 1.412 156 I HN 0.708 nan 8.210 nan 0.000 0.513 157 G N 2.076 110.855 108.800 -0.034 0.000 2.417 157 G HA2 0.445 4.402 3.960 -0.005 0.000 0.334 157 G HA3 0.445 4.402 3.960 -0.005 0.000 0.334 157 G C 0.325 175.204 174.900 -0.035 0.000 1.150 157 G CA -0.359 44.721 45.100 -0.034 0.000 0.923 157 G HN 0.653 nan 8.290 nan 0.000 0.485 158 T N -1.399 113.141 114.554 -0.023 0.000 3.214 158 T HA 0.169 4.516 4.350 -0.005 0.000 0.264 158 T C 0.262 174.991 174.700 0.049 0.000 1.012 158 T CA -0.332 61.782 62.100 0.023 0.000 0.901 158 T CB 0.027 68.930 68.868 0.059 0.000 1.070 158 T HN 0.411 nan 8.240 nan 0.000 0.561 159 D N 2.920 123.279 120.400 -0.067 0.000 2.423 159 D HA 0.168 4.805 4.640 -0.005 0.000 0.238 159 D C 0.379 176.665 176.300 -0.022 0.000 1.142 159 D CA 0.201 54.109 54.000 -0.154 0.000 0.884 159 D CB 0.453 41.073 40.800 -0.300 0.000 1.199 159 D HN 0.658 nan 8.370 nan 0.000 0.438 160 H N 0.122 119.180 119.070 -0.020 0.000 2.933 160 H HA 0.501 5.054 4.556 -0.005 0.000 0.310 160 H C 0.127 175.485 175.328 0.049 0.000 1.351 160 H CA -0.500 55.550 56.048 0.003 0.000 1.137 160 H CB 0.782 30.542 29.762 -0.002 0.000 1.853 160 H HN 0.345 nan 8.280 nan 0.000 0.539 161 A N 0.709 123.646 122.820 0.196 0.000 1.908 161 A HA -0.082 4.235 4.320 -0.005 0.000 0.218 161 A C 2.333 180.026 177.584 0.180 0.000 1.181 161 A CA 2.520 54.647 52.037 0.150 0.000 0.627 161 A CB -1.270 17.812 19.000 0.135 0.000 0.818 161 A HN 0.841 nan 8.150 nan 0.000 0.445 162 A N -0.793 122.242 122.820 0.358 0.000 2.070 162 A HA -0.124 4.193 4.320 -0.005 0.000 0.220 162 A C 1.978 179.723 177.584 0.270 0.000 1.159 162 A CA 1.761 54.023 52.037 0.374 0.000 0.656 162 A CB -0.333 18.974 19.000 0.512 0.000 0.800 162 A HN 0.733 nan 8.150 nan 0.000 0.453 163 E N -0.810 119.344 120.200 -0.077 0.000 2.201 163 E HA 0.179 4.526 4.350 -0.005 0.000 0.193 163 E C 2.011 178.700 176.600 0.149 0.000 0.957 163 E CA 0.606 57.017 56.400 0.018 0.000 0.858 163 E CB -0.115 29.413 29.700 -0.288 0.000 0.816 163 E HN 0.434 nan 8.360 nan 0.000 0.475 164 A N 1.174 124.032 122.820 0.063 0.000 1.930 164 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 164 A C 2.319 180.026 177.584 0.205 0.000 1.175 164 A CA 1.252 53.386 52.037 0.162 0.000 0.627 164 A CB -0.772 18.273 19.000 0.076 0.000 0.815 164 A HN 0.258 nan 8.150 nan 0.000 0.443 165 V N 0.726 120.764 119.914 0.206 0.000 2.594 165 V HA -0.149 3.968 4.120 -0.005 0.000 0.253 165 V C 2.442 178.674 176.094 0.231 0.000 1.069 165 V CA 2.683 65.157 62.300 0.290 0.000 1.082 165 V CB -0.538 31.395 31.823 0.184 0.000 0.680 165 V HN 0.819 nan 8.190 nan 0.000 0.469 166 T N -3.416 111.219 114.554 0.136 0.000 3.069 166 T HA 0.300 4.647 4.350 -0.005 0.000 0.252 166 T C 1.424 176.142 174.700 0.029 0.000 1.053 166 T CA 0.637 62.777 62.100 0.067 0.000 0.964 166 T CB 0.336 69.219 68.868 0.025 0.000 1.005 166 T HN 1.262 nan 8.240 nan 0.000 0.532 167 G N 1.654 110.463 108.800 0.016 0.000 2.305 167 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.287 167 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.287 167 G C -0.175 174.529 174.900 -0.327 0.000 1.036 167 G CA 0.037 44.976 45.100 -0.268 0.000 0.887 167 G HN 0.609 nan 8.290 nan 0.000 0.505 168 F N 1.903 121.784 119.950 -0.116 0.000 2.626 168 F HA 0.582 5.106 4.527 -0.005 0.000 0.353 168 F C 0.387 176.250 175.800 0.105 0.000 1.230 168 F CA -1.475 56.502 58.000 -0.037 0.000 1.298 168 F CB -0.736 38.298 39.000 0.056 0.000 1.670 168 F HN 0.363 nan 8.300 nan 0.000 0.633 169 F N -0.651 119.134 119.950 -0.275 0.000 2.744 169 F HA 0.467 4.991 4.527 -0.004 0.000 0.311 169 F C -1.122 174.528 175.800 -0.249 0.000 1.144 169 F CA -1.386 56.445 58.000 -0.281 0.000 0.938 169 F CB 0.349 39.246 39.000 -0.171 0.000 1.292 169 F HN -0.273 nan 8.300 nan 0.000 0.444 170 T N 1.897 116.439 114.554 -0.019 0.000 2.780 170 T HA 0.213 4.560 4.350 -0.005 0.000 0.294 170 T C -0.284 174.406 174.700 -0.016 0.000 0.949 170 T CA -0.575 61.459 62.100 -0.109 0.000 1.074 170 T CB 0.737 69.531 68.868 -0.124 0.000 0.910 170 T HN 0.761 nan 8.240 nan 0.000 0.501 171 K N 3.243 123.530 120.400 -0.188 0.000 2.436 171 K HA 0.034 4.351 4.320 -0.005 0.000 0.282 171 K C -0.217 176.193 176.600 -0.317 0.000 1.044 171 K CA 0.143 56.209 56.287 -0.368 0.000 1.028 171 K CB -0.412 31.751 32.500 -0.561 0.000 0.919 171 K HN 0.765 nan 8.250 nan 0.000 0.474 172 F N 0.904 120.894 119.950 0.066 0.000 2.953 172 F HA -0.309 4.214 4.527 -0.006 0.000 0.292 172 F C 0.955 176.749 175.800 -0.009 0.000 0.747 172 F CA 0.114 58.119 58.000 0.008 0.000 1.222 172 F CB -1.704 37.287 39.000 -0.016 0.000 1.457 172 F HN 0.799 nan 8.300 nan 0.000 0.383 173 G N 0.818 109.686 108.800 0.114 0.000 3.157 173 G HA2 0.121 4.078 3.960 -0.005 0.000 0.206 173 G HA3 0.121 4.078 3.960 -0.005 0.000 0.206 173 G C 0.887 175.828 174.900 0.068 0.000 1.903 173 G CA 0.463 45.597 45.100 0.057 0.000 0.771 173 G HN 0.274 nan 8.290 nan 0.000 0.750 174 D N 0.672 121.099 120.400 0.045 0.000 2.348 174 D HA 0.017 4.654 4.640 -0.005 0.000 0.216 174 D C 2.047 178.337 176.300 -0.016 0.000 0.970 174 D CA 0.992 55.010 54.000 0.029 0.000 0.889 174 D CB -0.528 40.282 40.800 0.017 0.000 0.912 174 D HN 0.387 nan 8.370 nan 0.000 0.524 175 G N 0.501 109.312 108.800 0.018 0.000 2.572 175 G HA2 0.071 4.028 3.960 -0.005 0.000 0.216 175 G HA3 0.071 4.028 3.960 -0.005 0.000 0.216 175 G C 0.979 175.852 174.900 -0.046 0.000 1.133 175 G CA 0.280 45.285 45.100 -0.159 0.000 0.791 175 G HN 0.437 nan 8.290 nan 0.000 0.538 176 G N 0.066 108.919 108.800 0.089 0.000 2.356 176 G HA2 0.651 4.608 3.960 -0.005 0.000 0.300 176 G HA3 0.651 4.608 3.960 -0.005 0.000 0.300 176 G C -0.383 174.653 174.900 0.227 0.000 1.107 176 G CA 0.624 45.825 45.100 0.169 0.000 0.960 176 G HN 0.671 nan 8.290 nan 0.000 0.418 177 A N 2.463 125.411 122.820 0.212 0.000 2.564 177 A HA 0.672 4.989 4.320 -0.005 0.000 0.291 177 A C 0.153 177.853 177.584 0.192 0.000 1.102 177 A CA -0.528 51.642 52.037 0.221 0.000 0.660 177 A CB 0.842 19.880 19.000 0.064 0.000 1.283 177 A HN 0.393 nan 8.150 nan 0.000 0.430 178 D N -0.515 119.959 120.400 0.122 0.000 2.262 178 D HA 0.194 4.831 4.640 -0.005 0.000 0.212 178 D C 0.541 176.783 176.300 -0.097 0.000 0.964 178 D CA 1.680 55.724 54.000 0.073 0.000 0.875 178 D CB 0.245 41.104 40.800 0.098 0.000 0.996 178 D HN 0.600 nan 8.370 nan 0.000 0.497 179 L N -2.190 118.965 121.223 -0.113 0.000 2.466 179 L HA 0.546 4.883 4.340 -0.005 0.000 0.258 179 L C -1.630 175.232 176.870 -0.013 0.000 0.973 179 L CA -1.015 53.738 54.840 -0.146 0.000 0.826 179 L CB 2.132 43.955 42.059 -0.394 0.000 1.372 179 L HN -0.321 nan 8.230 nan 0.000 0.409 180 L N 2.920 124.197 121.223 0.090 0.000 2.353 180 L HA 0.485 4.822 4.340 -0.005 0.000 0.270 180 L C -1.758 175.162 176.870 0.084 0.000 1.003 180 L CA -1.213 53.647 54.840 0.034 0.000 0.862 180 L CB 1.739 43.766 42.059 -0.053 0.000 1.221 180 L HN 0.524 nan 8.230 nan 0.000 0.430 181 P HA -0.008 nan 4.420 nan 0.000 0.236 181 P C 1.001 178.293 177.300 -0.014 0.000 1.177 181 P CA 0.672 63.830 63.100 0.097 0.000 0.773 181 P CB 0.604 32.318 31.700 0.024 0.000 0.878 182 L N -0.802 120.410 121.223 -0.017 0.000 2.607 182 L HA 0.155 4.492 4.340 -0.005 0.000 0.228 182 L C 0.583 177.460 176.870 0.013 0.000 1.123 182 L CA -0.015 54.823 54.840 -0.004 0.000 0.890 182 L CB -0.913 41.165 42.059 0.031 0.000 1.103 182 L HN -0.184 nan 8.230 nan 0.000 0.468 183 T N 1.021 115.553 114.554 -0.036 0.000 2.891 183 T HA 0.182 4.529 4.350 -0.005 0.000 0.296 183 T C 1.296 176.001 174.700 0.008 0.000 1.025 183 T CA 1.310 63.395 62.100 -0.024 0.000 1.149 183 T CB 0.810 69.614 68.868 -0.107 0.000 1.007 183 T HN 0.646 nan 8.240 nan 0.000 0.528 184 G N 2.531 111.376 108.800 0.075 0.000 2.268 184 G HA2 -0.226 3.730 3.960 -0.005 0.000 0.240 184 G HA3 -0.226 3.730 3.960 -0.005 0.000 0.240 184 G C 0.168 175.106 174.900 0.064 0.000 1.010 184 G CA -0.231 44.919 45.100 0.083 0.000 0.618 184 G HN 0.684 nan 8.290 nan 0.000 0.516 185 L N 2.450 123.708 121.223 0.058 0.000 2.397 185 L HA 0.495 4.832 4.340 -0.005 0.000 0.271 185 L C 1.570 178.473 176.870 0.054 0.000 1.148 185 L CA 0.109 54.962 54.840 0.022 0.000 0.825 185 L CB 0.935 42.973 42.059 -0.035 0.000 1.117 185 L HN 0.444 nan 8.230 nan 0.000 0.456 186 T N -1.194 113.371 114.554 0.018 0.000 2.824 186 T HA 0.178 4.525 4.350 -0.005 0.000 0.277 186 T C 0.887 175.547 174.700 -0.066 0.000 0.975 186 T CA -0.769 61.359 62.100 0.046 0.000 0.966 186 T CB 1.592 70.484 68.868 0.040 0.000 1.054 186 T HN 0.468 nan 8.240 nan 0.000 0.533 187 K N 0.465 120.826 120.400 -0.066 0.000 2.057 187 K HA -0.100 4.217 4.320 -0.005 0.000 0.207 187 K C 2.607 179.103 176.600 -0.174 0.000 1.049 187 K CA 1.731 57.878 56.287 -0.233 0.000 0.931 187 K CB -0.331 31.977 32.500 -0.321 0.000 0.714 187 K HN 0.763 nan 8.250 nan 0.000 0.440 188 R N 0.033 120.480 120.500 -0.089 0.000 2.092 188 R HA -0.104 4.233 4.340 -0.005 0.000 0.231 188 R C 2.076 178.313 176.300 -0.106 0.000 1.119 188 R CA 1.492 57.543 56.100 -0.081 0.000 0.970 188 R CB -0.557 29.720 30.300 -0.038 0.000 0.864 188 R HN 0.238 nan 8.270 nan 0.000 0.440 189 Q N 0.748 120.491 119.800 -0.094 0.000 2.124 189 Q HA -0.055 4.282 4.340 -0.005 0.000 0.202 189 Q C 2.327 178.250 176.000 -0.128 0.000 0.977 189 Q CA 1.457 57.203 55.803 -0.096 0.000 0.850 189 Q CB -0.200 28.497 28.738 -0.068 0.000 0.901 189 Q HN 0.655 nan 8.270 nan 0.000 0.429 190 G N 1.235 109.938 108.800 -0.161 0.000 2.418 190 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.217 190 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.217 190 G C 1.377 176.174 174.900 -0.172 0.000 1.158 190 G CA 0.508 45.501 45.100 -0.179 0.000 0.771 190 G HN 0.214 nan 8.290 nan 0.000 0.545 191 R N 0.515 120.899 120.500 -0.192 0.000 2.115 191 R HA 0.069 4.406 4.340 -0.005 0.000 0.230 191 R C 2.978 179.042 176.300 -0.393 0.000 1.111 191 R CA 0.973 56.904 56.100 -0.282 0.000 0.976 191 R CB -0.339 29.817 30.300 -0.240 0.000 0.870 191 R HN 0.355 nan 8.270 nan 0.000 0.445 192 A N 1.531 124.195 122.820 -0.260 0.000 1.902 192 A HA -0.099 4.217 4.320 -0.005 0.000 0.217 192 A C 2.184 179.659 177.584 -0.182 0.000 1.181 192 A CA 1.034 52.939 52.037 -0.221 0.000 0.623 192 A CB -0.439 18.476 19.000 -0.143 0.000 0.818 192 A HN 0.136 nan 8.150 nan 0.000 0.443 193 L N -0.730 120.408 121.223 -0.141 0.000 2.056 193 L HA -0.151 4.186 4.340 -0.005 0.000 0.207 193 L C 2.563 179.386 176.870 -0.079 0.000 1.078 193 L CA 1.076 55.863 54.840 -0.088 0.000 0.749 193 L CB -0.809 41.212 42.059 -0.063 0.000 0.901 193 L HN 0.380 nan 8.230 nan 0.000 0.433 194 L N -0.561 120.584 121.223 -0.130 0.000 2.083 194 L HA -0.239 4.098 4.340 -0.005 0.000 0.209 194 L C 2.801 179.576 176.870 -0.158 0.000 1.083 194 L CA 1.306 56.073 54.840 -0.121 0.000 0.752 194 L CB -0.424 41.554 42.059 -0.134 0.000 0.899 194 L HN 0.382 nan 8.230 nan 0.000 0.433 195 Q N -0.489 119.132 119.800 -0.298 0.000 2.079 195 Q HA -0.253 4.083 4.340 -0.005 0.000 0.200 195 Q C 2.105 178.056 176.000 -0.082 0.000 0.974 195 Q CA 1.507 57.170 55.803 -0.233 0.000 0.840 195 Q CB -0.050 28.482 28.738 -0.342 0.000 0.898 195 Q HN 0.331 nan 8.270 nan 0.000 0.430 196 E N 1.186 121.341 120.200 -0.075 0.000 2.118 196 E HA -0.147 4.200 4.350 -0.005 0.000 0.195 196 E C 1.548 178.164 176.600 0.027 0.000 0.992 196 E CA 1.011 57.397 56.400 -0.024 0.000 0.804 196 E CB -0.179 29.504 29.700 -0.029 0.000 0.741 196 E HN 0.297 nan 8.360 nan 0.000 0.458 197 L N -0.771 120.491 121.223 0.064 0.000 2.610 197 L HA 0.186 4.523 4.340 -0.005 0.000 0.232 197 L C 1.254 178.269 176.870 0.242 0.000 1.149 197 L CA 0.353 55.295 54.840 0.171 0.000 0.872 197 L CB -0.307 41.933 42.059 0.302 0.000 0.992 197 L HN 0.405 nan 8.230 nan 0.000 0.447 198 G N 0.536 109.415 108.800 0.132 0.000 2.225 198 G HA2 -0.241 3.715 3.960 -0.005 0.000 0.264 198 G HA3 -0.241 3.715 3.960 -0.005 0.000 0.264 198 G C 0.314 175.280 174.900 0.110 0.000 1.060 198 G CA 0.071 45.248 45.100 0.128 0.000 0.833 198 G HN 0.502 nan 8.290 nan 0.000 0.498 199 A N -0.219 122.550 122.820 -0.086 0.000 2.371 199 A HA 0.537 4.854 4.320 -0.005 0.000 0.257 199 A C 0.694 178.188 177.584 -0.149 0.000 1.089 199 A CA 0.255 52.012 52.037 -0.467 0.000 0.794 199 A CB 0.450 18.918 19.000 -0.885 0.000 1.029 199 A HN 0.537 nan 8.150 nan 0.000 0.488 200 D N 1.088 121.366 120.400 -0.204 0.000 2.493 200 D HA -0.064 4.573 4.640 -0.005 0.000 0.240 200 D C 1.347 177.456 176.300 -0.318 0.000 1.142 200 D CA 0.581 54.488 54.000 -0.155 0.000 0.872 200 D CB 0.704 41.432 40.800 -0.120 0.000 1.173 200 D HN 0.705 nan 8.370 nan 0.000 0.467 201 E N 3.343 123.310 120.200 -0.389 0.000 2.267 201 E HA -0.277 4.070 4.350 -0.005 0.000 0.197 201 E C 1.620 177.708 176.600 -0.853 0.000 0.998 201 E CA 0.589 56.413 56.400 -0.960 0.000 0.830 201 E CB -0.048 29.346 29.700 -0.510 0.000 0.751 201 E HN 0.234 nan 8.360 nan 0.000 0.491 202 R N 1.419 121.660 120.500 -0.431 0.000 2.189 202 R HA -0.004 4.333 4.340 -0.005 0.000 0.223 202 R C 1.854 177.992 176.300 -0.270 0.000 1.092 202 R CA 1.053 56.982 56.100 -0.285 0.000 0.989 202 R CB -0.466 29.738 30.300 -0.161 0.000 0.876 202 R HN 0.372 nan 8.270 nan 0.000 0.457 203 L N -0.151 120.881 121.223 -0.319 0.000 2.313 203 L HA -0.021 4.316 4.340 -0.005 0.000 0.214 203 L C 1.106 177.908 176.870 -0.114 0.000 1.119 203 L CA 0.820 55.545 54.840 -0.192 0.000 0.809 203 L CB -0.202 41.733 42.059 -0.207 0.000 0.933 203 L HN 0.325 nan 8.230 nan 0.000 0.449 204 Y N -4.039 116.191 120.300 -0.116 0.000 2.500 204 Y HA 0.364 4.911 4.550 -0.005 0.000 0.246 204 Y C 1.498 177.353 175.900 -0.076 0.000 1.146 204 Y CA -0.399 57.638 58.100 -0.105 0.000 1.230 204 Y CB -0.455 37.932 38.460 -0.122 0.000 1.214 204 Y HN -0.121 nan 8.280 nan 0.000 0.526 205 L N 0.687 121.804 121.223 -0.176 0.000 2.590 205 L HA 0.208 4.545 4.340 -0.005 0.000 0.227 205 L C 1.036 177.877 176.870 -0.049 0.000 1.099 205 L CA -0.060 54.733 54.840 -0.078 0.000 0.872 205 L CB 0.179 42.142 42.059 -0.160 0.000 1.088 205 L HN 0.023 nan 8.230 nan 0.000 0.479 206 K N 1.850 122.213 120.400 -0.062 0.000 2.436 206 K HA 0.026 4.343 4.320 -0.005 0.000 0.275 206 K C 0.133 176.740 176.600 0.011 0.000 0.999 206 K CA -0.201 56.071 56.287 -0.025 0.000 0.980 206 K CB 0.745 33.230 32.500 -0.025 0.000 0.919 206 K HN -0.074 nan 8.250 nan 0.000 0.484 207 M N 5.938 125.556 119.600 0.029 0.000 2.217 207 M HA 0.162 4.639 4.480 -0.005 0.000 0.352 207 M C -2.133 174.217 176.300 0.083 0.000 1.376 207 M CA -1.480 53.855 55.300 0.059 0.000 1.107 207 M CB 0.756 33.391 32.600 0.059 0.000 1.723 207 M HN 0.406 nan 8.290 nan 0.000 0.461 208 P HA 0.122 nan 4.420 nan 0.000 0.267 208 P C -1.275 176.147 177.300 0.203 0.000 1.205 208 P CA 0.086 63.280 63.100 0.157 0.000 0.765 208 P CB 0.736 32.558 31.700 0.203 0.000 0.828 209 T N 1.172 115.847 114.554 0.201 0.000 3.097 209 T HA 0.517 4.864 4.350 -0.005 0.000 0.332 209 T C 0.599 175.421 174.700 0.203 0.000 1.269 209 T CA -0.142 62.084 62.100 0.211 0.000 1.076 209 T CB 0.875 69.829 68.868 0.143 0.000 1.209 209 T HN 0.147 nan 8.240 nan 0.000 0.474 210 A N 3.002 125.956 122.820 0.224 0.000 2.067 210 A HA 0.280 4.597 4.320 -0.005 0.000 0.217 210 A C 1.007 178.636 177.584 0.075 0.000 1.156 210 A CA 1.331 53.439 52.037 0.118 0.000 0.683 210 A CB -0.746 18.265 19.000 0.019 0.000 0.808 210 A HN 1.172 nan 8.150 nan 0.000 0.455 211 D N -1.418 119.037 120.400 0.093 0.000 2.740 211 D HA -0.157 4.480 4.640 -0.005 0.000 0.231 211 D C 0.303 176.624 176.300 0.036 0.000 1.194 211 D CA 0.833 54.876 54.000 0.071 0.000 0.673 211 D CB -1.369 39.477 40.800 0.077 0.000 0.995 211 D HN 0.464 nan 8.370 nan 0.000 0.411 212 L N -0.507 120.721 121.223 0.009 0.000 2.609 212 L HA 0.233 4.570 4.340 -0.005 0.000 0.230 212 L C 1.019 177.848 176.870 -0.069 0.000 1.087 212 L CA -0.266 54.541 54.840 -0.056 0.000 0.874 212 L CB 0.095 42.091 42.059 -0.106 0.000 1.114 212 L HN 0.129 nan 8.230 nan 0.000 0.488 213 L N 0.731 121.951 121.223 -0.005 0.000 2.305 213 L HA 0.150 4.487 4.340 -0.005 0.000 0.281 213 L C 0.792 177.670 176.870 0.014 0.000 1.085 213 L CA -0.411 54.434 54.840 0.008 0.000 0.813 213 L CB 1.014 43.108 42.059 0.057 0.000 1.157 213 L HN 0.033 nan 8.230 nan 0.000 0.436 214 D N 0.890 121.292 120.400 0.004 0.000 2.183 214 D HA -0.111 4.526 4.640 -0.005 0.000 0.203 214 D C 1.361 177.692 176.300 0.052 0.000 0.969 214 D CA 1.252 55.275 54.000 0.038 0.000 0.842 214 D CB 0.419 41.242 40.800 0.039 0.000 0.957 214 D HN 0.510 nan 8.370 nan 0.000 0.484 215 E N 0.238 120.465 120.200 0.045 0.000 2.474 215 E HA 0.081 4.428 4.350 -0.005 0.000 0.194 215 E C 0.251 176.879 176.600 0.046 0.000 1.041 215 E CA 0.291 56.718 56.400 0.046 0.000 0.874 215 E CB 0.492 30.218 29.700 0.042 0.000 0.914 215 E HN 0.267 nan 8.360 nan 0.000 0.498 216 K N 1.235 121.666 120.400 0.051 0.000 3.350 216 K HA 0.199 4.515 4.320 -0.005 0.000 0.167 216 K C -2.667 173.968 176.600 0.059 0.000 1.058 216 K CA -1.187 55.132 56.287 0.054 0.000 0.783 216 K CB 1.701 34.235 32.500 0.057 0.000 0.872 216 K HN -0.051 nan 8.250 nan 0.000 0.561 217 P HA -0.045 nan 4.420 nan 0.000 0.268 217 P C 0.748 178.087 177.300 0.064 0.000 1.205 217 P CA 1.033 64.171 63.100 0.064 0.000 0.771 217 P CB 0.968 32.708 31.700 0.067 0.000 0.858 218 G N 1.387 110.230 108.800 0.071 0.000 2.155 218 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.257 218 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.257 218 G C 0.263 175.211 174.900 0.080 0.000 0.983 218 G CA 0.308 45.452 45.100 0.074 0.000 0.676 218 G HN 0.807 nan 8.290 nan 0.000 0.528 219 Q N 0.459 120.311 119.800 0.086 0.000 2.269 219 Q HA 0.464 4.801 4.340 -0.005 0.000 0.300 219 Q C 0.889 176.954 176.000 0.109 0.000 1.070 219 Q CA 0.276 56.132 55.803 0.089 0.000 0.957 219 Q CB 0.335 29.131 28.738 0.096 0.000 1.131 219 Q HN 1.140 nan 8.270 nan 0.000 0.377 220 A N 4.690 127.561 122.820 0.084 0.000 2.488 220 A HA -0.009 4.308 4.320 -0.005 0.000 0.249 220 A C 0.368 177.996 177.584 0.073 0.000 1.083 220 A CA -0.230 51.858 52.037 0.084 0.000 0.768 220 A CB 0.283 19.314 19.000 0.052 0.000 1.017 220 A HN 0.989 nan 8.150 nan 0.000 0.496 221 D N 1.443 121.900 120.400 0.095 0.000 2.133 221 D HA -0.179 4.458 4.640 -0.005 0.000 0.192 221 D C 1.694 177.833 176.300 -0.268 0.000 1.001 221 D CA 2.223 56.178 54.000 -0.075 0.000 0.844 221 D CB -0.067 40.705 40.800 -0.046 0.000 0.944 221 D HN 0.829 nan 8.370 nan 0.000 0.447 222 E N -0.311 119.769 120.200 -0.200 0.000 2.153 222 E HA -0.117 4.230 4.350 -0.005 0.000 0.194 222 E C 1.913 178.428 176.600 -0.143 0.000 0.988 222 E CA 1.114 57.377 56.400 -0.229 0.000 0.811 222 E CB -0.162 29.449 29.700 -0.148 0.000 0.746 222 E HN 0.246 nan 8.360 nan 0.000 0.466 223 T N 0.901 115.411 114.554 -0.073 0.000 2.821 223 T HA -0.145 4.202 4.350 -0.005 0.000 0.267 223 T C 1.803 176.478 174.700 -0.042 0.000 1.046 223 T CA 1.446 63.523 62.100 -0.039 0.000 1.139 223 T CB -0.043 68.825 68.868 -0.000 0.000 0.871 223 T HN 0.101 nan 8.240 nan 0.000 0.454 224 E N 1.043 121.220 120.200 -0.040 0.000 2.076 224 E HA 0.079 4.426 4.350 -0.005 0.000 0.190 224 E C 2.005 178.559 176.600 -0.076 0.000 0.979 224 E CA 0.728 57.124 56.400 -0.007 0.000 0.807 224 E CB -0.400 29.375 29.700 0.124 0.000 0.761 224 E HN 0.422 nan 8.360 nan 0.000 0.454 225 L N -0.951 120.153 121.223 -0.199 0.000 2.156 225 L HA 0.112 4.448 4.340 -0.005 0.000 0.208 225 L C 1.771 178.538 176.870 -0.172 0.000 1.095 225 L CA 0.771 55.466 54.840 -0.242 0.000 0.770 225 L CB -0.530 41.274 42.059 -0.425 0.000 0.914 225 L HN 0.458 nan 8.230 nan 0.000 0.439 226 G N 0.771 109.480 108.800 -0.151 0.000 2.148 226 G HA2 -0.282 3.674 3.960 -0.005 0.000 0.254 226 G HA3 -0.282 3.674 3.960 -0.005 0.000 0.254 226 G C 0.084 174.906 174.900 -0.131 0.000 0.981 226 G CA 0.306 45.338 45.100 -0.114 0.000 0.670 226 G HN 0.338 nan 8.290 nan 0.000 0.528 227 I N 0.631 121.091 120.570 -0.184 0.000 2.722 227 I HA 0.447 4.614 4.170 -0.005 0.000 0.295 227 I C 0.501 176.468 176.117 -0.250 0.000 1.161 227 I CA -0.560 60.624 61.300 -0.193 0.000 1.032 227 I CB 2.376 40.248 38.000 -0.214 0.000 1.244 227 I HN 0.208 nan 8.210 nan 0.000 0.421 228 T N 0.353 114.799 114.554 -0.180 0.000 2.922 228 T HA 0.336 4.683 4.350 -0.005 0.000 0.285 228 T C 0.778 175.377 174.700 -0.169 0.000 1.005 228 T CA -0.133 61.867 62.100 -0.165 0.000 1.061 228 T CB 0.892 69.726 68.868 -0.057 0.000 1.007 228 T HN 0.470 nan 8.240 nan 0.000 0.502 229 Y N 0.547 120.830 120.300 -0.029 0.000 2.421 229 Y HA -0.077 4.470 4.550 -0.005 0.000 0.292 229 Y C 2.020 177.923 175.900 0.005 0.000 1.136 229 Y CA 0.899 58.994 58.100 -0.008 0.000 1.255 229 Y CB -0.136 38.327 38.460 0.004 0.000 0.991 229 Y HN 0.682 nan 8.280 nan 0.000 0.552 230 D N -0.281 120.196 120.400 0.129 0.000 2.117 230 D HA -0.187 4.450 4.640 -0.005 0.000 0.197 230 D C 1.865 178.204 176.300 0.065 0.000 0.987 230 D CA 1.402 55.452 54.000 0.083 0.000 0.829 230 D CB -0.463 40.368 40.800 0.052 0.000 0.961 230 D HN 0.433 nan 8.370 nan 0.000 0.460 231 Q N 0.045 119.867 119.800 0.037 0.000 2.046 231 Q HA -0.006 4.330 4.340 -0.005 0.000 0.200 231 Q C 2.476 178.516 176.000 0.067 0.000 0.975 231 Q CA 0.627 56.448 55.803 0.031 0.000 0.836 231 Q CB -0.156 28.572 28.738 -0.016 0.000 0.896 231 Q HN 0.289 nan 8.270 nan 0.000 0.428 232 L N 1.005 122.257 121.223 0.049 0.000 2.012 232 L HA -0.250 4.087 4.340 -0.005 0.000 0.210 232 L C 1.859 178.829 176.870 0.167 0.000 1.073 232 L CA 1.135 56.033 54.840 0.095 0.000 0.748 232 L CB -0.494 41.617 42.059 0.087 0.000 0.891 232 L HN 0.228 nan 8.230 nan 0.000 0.431 233 D N -0.286 120.206 120.400 0.153 0.000 2.144 233 D HA -0.167 4.470 4.640 -0.005 0.000 0.200 233 D C 1.830 178.182 176.300 0.086 0.000 0.978 233 D CA 1.047 55.118 54.000 0.118 0.000 0.833 233 D CB -0.242 40.614 40.800 0.094 0.000 0.961 233 D HN 0.272 nan 8.370 nan 0.000 0.470 234 D N -0.401 120.051 120.400 0.086 0.000 2.097 234 D HA -0.170 4.467 4.640 -0.005 0.000 0.195 234 D C 1.928 178.267 176.300 0.066 0.000 0.989 234 D CA 0.679 54.715 54.000 0.061 0.000 0.827 234 D CB -0.455 40.381 40.800 0.060 0.000 0.966 234 D HN 0.266 nan 8.370 nan 0.000 0.456 235 Y N 1.315 121.609 120.300 -0.010 0.000 2.145 235 Y HA -0.161 4.386 4.550 -0.005 0.000 0.286 235 Y C 2.248 178.130 175.900 -0.030 0.000 1.145 235 Y CA 1.418 59.504 58.100 -0.024 0.000 1.148 235 Y CB -0.389 38.053 38.460 -0.030 0.000 0.981 235 Y HN -0.083 nan 8.280 nan 0.000 0.507 236 L N -0.088 121.187 121.223 0.086 0.000 2.141 236 L HA -0.184 4.153 4.340 -0.005 0.000 0.209 236 L C 1.800 178.629 176.870 -0.068 0.000 1.094 236 L CA 1.525 56.365 54.840 -0.000 0.000 0.763 236 L CB -0.466 41.648 42.059 0.093 0.000 0.908 236 L HN 0.251 nan 8.230 nan 0.000 0.437 237 E N -0.119 120.056 120.200 -0.041 0.000 2.494 237 E HA 0.037 4.384 4.350 -0.005 0.000 0.193 237 E C 1.266 177.816 176.600 -0.082 0.000 1.074 237 E CA 0.440 56.810 56.400 -0.048 0.000 0.867 237 E CB 0.112 29.799 29.700 -0.021 0.000 0.924 237 E HN 0.539 nan 8.360 nan 0.000 0.502 238 G N 1.865 110.580 108.800 -0.143 0.000 2.159 238 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.256 238 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.256 238 G C 0.199 175.025 174.900 -0.124 0.000 0.977 238 G CA 0.180 45.182 45.100 -0.163 0.000 0.652 238 G HN 0.188 nan 8.290 nan 0.000 0.531 239 K N 0.248 120.595 120.400 -0.089 0.000 2.102 239 K HA 0.514 4.831 4.320 -0.005 0.000 0.244 239 K C 0.359 176.934 176.600 -0.042 0.000 1.021 239 K CA -0.012 56.245 56.287 -0.049 0.000 0.913 239 K CB 0.458 32.947 32.500 -0.018 0.000 1.062 239 K HN 0.086 nan 8.250 nan 0.000 0.485 240 T N 1.365 115.908 114.554 -0.017 0.000 2.817 240 T HA 0.339 4.685 4.350 -0.005 0.000 0.293 240 T C -0.243 174.475 174.700 0.029 0.000 0.964 240 T CA -0.760 61.341 62.100 0.002 0.000 1.085 240 T CB 0.737 69.604 68.868 -0.002 0.000 0.921 240 T HN 0.422 nan 8.240 nan 0.000 0.502 241 V N 1.446 121.395 119.914 0.058 0.000 3.102 241 V HA 0.779 4.895 4.120 -0.005 0.000 0.312 241 V C -2.891 173.231 176.094 0.047 0.000 1.135 241 V CA -3.006 59.331 62.300 0.062 0.000 1.022 241 V CB 0.918 32.803 31.823 0.104 0.000 1.056 241 V HN 0.532 nan 8.190 nan 0.000 0.436 242 P HA 0.294 nan 4.420 nan 0.000 0.265 242 P C 0.902 178.212 177.300 0.016 0.000 1.193 242 P CA 0.608 63.717 63.100 0.015 0.000 0.765 242 P CB 0.990 32.692 31.700 0.003 0.000 0.823 243 A N 3.120 125.949 122.820 0.014 0.000 1.958 243 A HA -0.292 4.025 4.320 -0.005 0.000 0.221 243 A C 2.064 179.647 177.584 -0.001 0.000 1.178 243 A CA 2.108 54.153 52.037 0.014 0.000 0.642 243 A CB -1.068 17.938 19.000 0.010 0.000 0.816 243 A HN 0.633 nan 8.150 nan 0.000 0.453 244 D N -0.124 120.271 120.400 -0.008 0.000 2.087 244 D HA -0.141 4.496 4.640 -0.005 0.000 0.192 244 D C 2.032 178.310 176.300 -0.036 0.000 0.993 244 D CA 2.006 55.994 54.000 -0.020 0.000 0.828 244 D CB -0.256 40.532 40.800 -0.019 0.000 0.968 244 D HN 0.215 nan 8.370 nan 0.000 0.448 245 V N 1.602 121.493 119.914 -0.038 0.000 2.295 245 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 245 V C 2.773 178.799 176.094 -0.113 0.000 1.049 245 V CA 1.965 64.225 62.300 -0.067 0.000 1.024 245 V CB -1.072 30.724 31.823 -0.045 0.000 0.648 245 V HN 0.303 nan 8.190 nan 0.000 0.447 246 A N -0.264 122.515 122.820 -0.069 0.000 1.892 246 A HA -0.326 3.991 4.320 -0.005 0.000 0.218 246 A C 2.314 179.816 177.584 -0.136 0.000 1.188 246 A CA 2.265 54.242 52.037 -0.100 0.000 0.631 246 A CB -0.632 18.419 19.000 0.085 0.000 0.822 246 A HN 0.644 nan 8.150 nan 0.000 0.447 247 E N -0.330 119.832 120.200 -0.064 0.000 2.085 247 E HA -0.264 4.083 4.350 -0.005 0.000 0.194 247 E C 2.091 178.647 176.600 -0.073 0.000 0.994 247 E CA 1.629 58.000 56.400 -0.048 0.000 0.801 247 E CB -0.143 29.543 29.700 -0.024 0.000 0.743 247 E HN 0.641 nan 8.360 nan 0.000 0.453 248 K N 0.262 120.606 120.400 -0.093 0.000 2.097 248 K HA -0.110 4.207 4.320 -0.005 0.000 0.205 248 K C 2.111 178.632 176.600 -0.131 0.000 1.050 248 K CA 1.172 57.401 56.287 -0.096 0.000 0.938 248 K CB -0.035 32.408 32.500 -0.096 0.000 0.718 248 K HN 0.178 nan 8.250 nan 0.000 0.442 249 I N 1.068 121.504 120.570 -0.224 0.000 2.286 249 I HA -0.225 3.942 4.170 -0.005 0.000 0.245 249 I C 1.919 177.913 176.117 -0.205 0.000 1.104 249 I CA 1.302 62.420 61.300 -0.302 0.000 1.397 249 I CB -0.163 37.443 38.000 -0.656 0.000 1.072 249 I HN 0.235 nan 8.210 nan 0.000 0.417 250 E N 0.797 120.880 120.200 -0.194 0.000 2.150 250 E HA -0.254 4.093 4.350 -0.005 0.000 0.193 250 E C 2.054 178.692 176.600 0.063 0.000 0.985 250 E CA 0.906 57.287 56.400 -0.031 0.000 0.814 250 E CB -0.078 29.618 29.700 -0.006 0.000 0.752 250 E HN 0.390 nan 8.360 nan 0.000 0.466 251 K N 1.465 121.873 120.400 0.014 0.000 2.103 251 K HA -0.119 4.198 4.320 -0.005 0.000 0.204 251 K C 2.252 178.871 176.600 0.031 0.000 1.052 251 K CA 0.802 57.107 56.287 0.030 0.000 0.945 251 K CB 0.086 32.589 32.500 0.005 0.000 0.722 251 K HN -0.107 nan 8.250 nan 0.000 0.443 252 R N -0.608 119.899 120.500 0.011 0.000 2.115 252 R HA -0.170 4.167 4.340 -0.005 0.000 0.230 252 R C 2.174 178.487 176.300 0.022 0.000 1.111 252 R CA 1.396 57.496 56.100 -0.001 0.000 0.976 252 R CB -0.345 29.939 30.300 -0.026 0.000 0.870 252 R HN 0.307 nan 8.270 nan 0.000 0.445 253 Y N 1.140 121.408 120.300 -0.053 0.000 2.114 253 Y HA -0.233 4.315 4.550 -0.005 0.000 0.284 253 Y C 2.476 178.367 175.900 -0.016 0.000 1.143 253 Y CA 2.382 60.460 58.100 -0.036 0.000 1.135 253 Y CB -0.652 37.798 38.460 -0.018 0.000 0.980 253 Y HN 0.210 nan 8.280 nan 0.000 0.499 254 T N -1.674 112.925 114.554 0.075 0.000 2.788 254 T HA -0.189 4.158 4.350 -0.005 0.000 0.268 254 T C 1.842 176.537 174.700 -0.008 0.000 1.044 254 T CA 1.745 63.856 62.100 0.019 0.000 1.139 254 T CB -1.473 67.470 68.868 0.126 0.000 0.867 254 T HN 0.364 nan 8.240 nan 0.000 0.454 255 V N 0.717 120.632 119.914 0.002 0.000 3.041 255 V HA 0.162 4.279 4.120 -0.005 0.000 0.260 255 V C 2.118 178.223 176.094 0.018 0.000 1.105 255 V CA 1.130 63.453 62.300 0.039 0.000 1.125 255 V CB -0.827 31.019 31.823 0.037 0.000 0.730 255 V HN 0.657 nan 8.190 nan 0.000 0.479 256 S N -0.946 114.669 115.700 -0.142 0.000 2.582 256 S HA 0.208 4.675 4.470 -0.005 0.000 0.234 256 S C 1.361 175.654 174.600 -0.510 0.000 0.961 256 S CA 0.398 58.386 58.200 -0.353 0.000 0.953 256 S CB 0.363 63.345 63.200 -0.363 0.000 0.800 256 S HN 0.547 nan 8.310 nan 0.000 0.471 257 E N 3.302 123.298 120.200 -0.339 0.000 2.209 257 E HA -0.246 4.101 4.350 -0.005 0.000 0.196 257 E C 1.914 178.140 176.600 -0.623 0.000 0.993 257 E CA 1.784 57.919 56.400 -0.441 0.000 0.819 257 E CB -0.523 29.049 29.700 -0.214 0.000 0.745 257 E HN 0.886 nan 8.360 nan 0.000 0.477 258 H N -0.263 118.581 119.070 -0.378 0.000 2.489 258 H HA -0.005 4.548 4.556 -0.004 0.000 0.293 258 H C 1.220 176.357 175.328 -0.317 0.000 1.066 258 H CA 1.303 57.152 56.048 -0.332 0.000 1.305 258 H CB -0.094 29.691 29.762 0.037 0.000 1.386 258 H HN 0.148 nan 8.280 nan 0.000 0.551 259 K N 0.623 120.519 120.400 -0.841 0.000 2.418 259 K HA 0.107 4.424 4.320 -0.005 0.000 0.195 259 K C 1.642 178.141 176.600 -0.169 0.000 1.035 259 K CA 0.209 56.184 56.287 -0.520 0.000 1.003 259 K CB 0.417 32.462 32.500 -0.759 0.000 0.793 259 K HN 0.244 nan 8.250 nan 0.000 0.494 260 R N 0.327 120.655 120.500 -0.287 0.000 2.468 260 R HA 0.146 4.483 4.340 -0.005 0.000 0.280 260 R C -0.034 176.105 176.300 -0.267 0.000 0.963 260 R CA 0.081 56.063 56.100 -0.196 0.000 1.083 260 R CB 0.578 30.758 30.300 -0.201 0.000 1.200 260 R HN 0.065 nan 8.270 nan 0.000 0.541 261 Q N 0.461 120.050 119.800 -0.353 0.000 2.458 261 Q HA 0.295 4.632 4.340 -0.005 0.000 0.282 261 Q C -0.024 175.937 176.000 -0.064 0.000 1.106 261 Q CA -0.777 54.828 55.803 -0.331 0.000 0.814 261 Q CB 2.273 30.486 28.738 -0.876 0.000 1.425 261 Q HN -0.020 nan 8.270 nan 0.000 0.437 262 V N -1.542 118.415 119.914 0.071 0.000 3.319 262 V HA 0.371 4.488 4.120 -0.005 0.000 0.303 262 V C -2.167 174.093 176.094 0.277 0.000 1.094 262 V CA -1.637 60.770 62.300 0.178 0.000 1.106 262 V CB -0.780 31.147 31.823 0.173 0.000 1.099 262 V HN 0.569 nan 8.190 nan 0.000 0.476 263 P HA 0.193 nan 4.420 nan 0.000 0.263 263 P C -0.224 177.282 177.300 0.343 0.000 1.175 263 P CA 0.712 64.001 63.100 0.315 0.000 0.761 263 P CB 0.059 31.901 31.700 0.237 0.000 0.794 264 A N 2.953 125.984 122.820 0.351 0.000 2.440 264 A HA 0.487 4.804 4.320 -0.005 0.000 0.251 264 A C 0.600 178.216 177.584 0.054 0.000 1.089 264 A CA 0.254 52.424 52.037 0.221 0.000 0.779 264 A CB -0.167 18.761 19.000 -0.121 0.000 1.022 264 A HN 0.575 nan 8.150 nan 0.000 0.492 265 S N 2.023 117.800 115.700 0.129 0.000 2.671 265 S HA 0.490 4.957 4.470 -0.005 0.000 0.299 265 S C 0.847 175.541 174.600 0.155 0.000 1.116 265 S CA -0.113 58.164 58.200 0.128 0.000 0.912 265 S CB 1.121 64.493 63.200 0.287 0.000 1.130 265 S HN 1.025 nan 8.310 nan 0.000 0.501 266 M N -0.413 119.186 119.600 -0.002 0.000 2.632 266 M HA 0.208 4.685 4.480 -0.005 0.000 0.256 266 M C 0.076 176.270 176.300 -0.177 0.000 1.080 266 M CA 1.378 56.645 55.300 -0.056 0.000 1.084 266 M CB -0.970 31.439 32.600 -0.319 0.000 1.439 266 M HN 0.566 nan 8.290 nan 0.000 0.509 267 F N 0.826 120.880 119.950 0.172 0.000 2.765 267 F HA 0.241 4.765 4.527 -0.005 0.000 0.302 267 F C 0.280 176.142 175.800 0.102 0.000 1.111 267 F CA -0.460 57.606 58.000 0.110 0.000 1.359 267 F CB -0.044 39.011 39.000 0.092 0.000 1.097 267 F HN 0.103 nan 8.300 nan 0.000 0.577 268 D N 0.419 120.990 120.400 0.285 0.000 2.210 268 D HA 0.089 4.726 4.640 -0.005 0.000 0.249 268 D C 0.223 176.415 176.300 -0.179 0.000 1.062 268 D CA 0.054 54.161 54.000 0.178 0.000 0.891 268 D CB 1.647 42.616 40.800 0.280 0.000 1.186 268 D HN 0.073 nan 8.370 nan 0.000 0.432 269 D N 0.640 120.958 120.400 -0.136 0.000 2.277 269 D HA -0.038 4.599 4.640 -0.005 0.000 0.209 269 D C 2.044 178.169 176.300 -0.291 0.000 0.970 269 D CA 0.080 53.909 54.000 -0.285 0.000 0.874 269 D CB 0.038 40.784 40.800 -0.091 0.000 0.982 269 D HN 0.602 nan 8.370 nan 0.000 0.504 270 W N 1.731 123.000 121.300 -0.052 0.000 2.308 270 W HA -0.205 4.452 4.660 -0.006 0.000 0.301 270 W C 1.470 178.014 176.519 0.042 0.000 1.220 270 W CA 0.922 58.277 57.345 0.016 0.000 1.240 270 W CB -1.458 28.057 29.460 0.091 0.000 1.142 270 W HN 0.234 nan 8.180 nan 0.000 0.521 271 W N 1.956 122.797 121.300 -0.765 0.000 2.584 271 W HA 0.112 4.770 4.660 -0.003 0.000 0.264 271 W C 1.592 177.949 176.519 -0.270 0.000 1.264 271 W CA 0.820 57.767 57.345 -0.664 0.000 1.306 271 W CB -1.079 27.661 29.460 -1.201 0.000 1.110 271 W HN -0.045 nan 8.180 nan 0.000 0.606 272 K N 1.093 120.875 120.400 -1.030 0.000 2.116 272 K HA -0.007 4.310 4.320 -0.005 0.000 0.203 272 K C 2.245 178.646 176.600 -0.330 0.000 1.052 272 K CA 1.199 56.969 56.287 -0.861 0.000 0.952 272 K CB -0.297 31.589 32.500 -1.023 0.000 0.729 272 K HN 0.146 nan 8.250 nan 0.000 0.446 273 L N 1.161 122.255 121.223 -0.215 0.000 2.156 273 L HA -0.009 4.328 4.340 -0.005 0.000 0.208 273 L C 1.075 177.951 176.870 0.011 0.000 1.095 273 L CA -0.165 54.635 54.840 -0.067 0.000 0.770 273 L CB -0.437 41.619 42.059 -0.005 0.000 0.914 273 L HN 0.067 nan 8.230 nan 0.000 0.439 274 A N 0.162 123.020 122.820 0.063 0.000 2.524 274 A HA 0.321 4.638 4.320 -0.005 0.000 0.250 274 A C 1.390 179.028 177.584 0.090 0.000 1.078 274 A CA 0.564 52.674 52.037 0.122 0.000 0.761 274 A CB 0.464 19.595 19.000 0.219 0.000 1.012 274 A HN 0.343 nan 8.150 nan 0.000 0.500 275 A N 2.423 125.292 122.820 0.080 0.000 1.969 275 A HA 0.416 4.732 4.320 -0.005 0.000 0.218 275 A C 1.210 178.840 177.584 0.076 0.000 1.169 275 A CA 1.907 53.982 52.037 0.063 0.000 0.635 275 A CB -0.323 18.710 19.000 0.054 0.000 0.810 275 A HN 2.386 nan 8.150 nan 0.000 0.445 276 A N -2.256 120.623 122.820 0.098 0.000 2.566 276 A HA 0.680 4.997 4.320 -0.005 0.000 0.290 276 A C -1.532 176.133 177.584 0.135 0.000 1.071 276 A CA -0.517 51.582 52.037 0.104 0.000 0.658 276 A CB 0.536 19.583 19.000 0.077 0.000 1.285 276 A HN 0.436 nan 8.150 nan 0.000 0.427 277 L N 0.306 121.613 121.223 0.140 0.000 2.505 277 L HA 0.603 4.940 4.340 -0.005 0.000 0.259 277 L C -0.779 176.174 176.870 0.140 0.000 0.952 277 L CA -0.530 54.411 54.840 0.168 0.000 0.840 277 L CB 2.547 44.750 42.059 0.240 0.000 1.358 277 L HN 0.969 nan 8.230 nan 0.000 0.409 278 E N 0.866 121.133 120.200 0.111 0.000 2.256 278 E HA 0.419 4.766 4.350 -0.005 0.000 0.268 278 E C -0.782 175.839 176.600 0.034 0.000 0.877 278 E CA -0.784 55.681 56.400 0.108 0.000 0.757 278 E CB 1.941 31.688 29.700 0.079 0.000 1.183 278 E HN 0.629 nan 8.360 nan 0.000 0.418 279 H N 1.516 120.516 119.070 -0.117 0.000 2.557 279 H HA 0.117 4.670 4.556 -0.004 0.000 0.281 279 H C -0.029 175.069 175.328 -0.383 0.000 0.990 279 H CA 0.370 56.230 56.048 -0.314 0.000 1.278 279 H CB 0.657 30.095 29.762 -0.540 0.000 1.451 279 H HN 0.578 nan 8.280 nan 0.000 0.516 280 H N 0.000 119.145 119.070 0.125 0.000 2.539 280 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 280 H CA 0.000 56.091 56.048 0.072 0.000 1.023 280 H CB 0.000 29.799 29.762 0.062 0.000 1.292 280 H HN 0.000 nan 8.280 nan 0.000 0.496