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 1tbb_1_A DATA FIRST_RESID 88 DATA SEQUENCE QEDVLAKELE DVNKWGLHVF RIAELSGNRP LTVIMHTIFQ ERDLLKTFKI DATA SEQUENCE PVDTLITYLM TLEDHYHADV AYHNNIHAAD VVQSTHVLLS TPALEAVFTD DATA SEQUENCE LEILAAIFAS AIHDVDHPGV SNQFLINTNS ELALMYNDSS VLENHHLAVG DATA SEQUENCE FKLLQEENCD IFQNLTKKQR QSLRKMVIDI VLATDMSKHM NLLADLKTMV DATA SEQUENCE ETKKVTXXXV LLLDNYSDRI QVLQNMVHCA DLSNPTKPLQ LYRQWTDRIM DATA SEQUENCE EEFFRQGDRE RERGMEISPM CDKHNASVEK SQVGFIDYIV HPLWETWADL DATA SEQUENCE VHPDAQDILD TLEDNREWYQ STIP 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 88 Q HA 0.000 nan 4.340 nan 0.000 0.214 88 Q C 0.000 176.001 176.000 0.002 0.000 1.003 88 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 88 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 89 E N 1.003 121.204 120.200 0.002 0.000 2.150 89 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 89 E C 0.582 177.183 176.600 0.001 0.000 0.985 89 E CA 1.703 58.105 56.400 0.002 0.000 0.814 89 E CB 0.180 29.882 29.700 0.004 0.000 0.752 89 E HN 0.367 nan 8.360 nan 0.000 0.466 90 D N -0.437 119.964 120.400 0.002 0.000 2.149 90 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 90 D C 1.818 178.119 176.300 0.003 0.000 0.972 90 D CA 0.721 54.722 54.000 0.002 0.000 0.835 90 D CB 0.050 40.852 40.800 0.002 0.000 0.966 90 D HN -0.008 nan 8.370 nan 0.000 0.476 91 V N 0.805 120.721 119.914 0.004 0.000 2.427 91 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 91 V C 2.201 178.300 176.094 0.009 0.000 1.051 91 V CA 0.964 63.268 62.300 0.008 0.000 1.048 91 V CB -0.392 31.436 31.823 0.008 0.000 0.666 91 V HN 0.186 nan 8.190 nan 0.000 0.456 92 L N 1.175 122.401 121.223 0.005 0.000 2.056 92 L HA -0.010 4.329 4.340 -0.000 0.000 0.207 92 L C 2.438 179.306 176.870 -0.003 0.000 1.078 92 L CA 2.290 57.131 54.840 0.002 0.000 0.749 92 L CB -0.925 41.134 42.059 -0.000 0.000 0.901 92 L HN 0.187 nan 8.230 nan 0.000 0.433 93 A N -0.645 122.172 122.820 -0.005 0.000 1.933 93 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 93 A C 2.380 179.959 177.584 -0.008 0.000 1.175 93 A CA 1.864 53.896 52.037 -0.010 0.000 0.628 93 A CB -0.521 18.474 19.000 -0.008 0.000 0.814 93 A HN 0.500 nan 8.150 nan 0.000 0.444 94 K N -0.573 119.826 120.400 -0.002 0.000 2.025 94 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 94 K C 1.945 178.542 176.600 -0.005 0.000 1.049 94 K CA 1.344 57.631 56.287 -0.001 0.000 0.933 94 K CB -0.138 32.367 32.500 0.007 0.000 0.714 94 K HN 0.450 nan 8.250 nan 0.000 0.438 95 E N 0.890 121.090 120.200 0.001 0.000 2.110 95 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 95 E C 2.001 178.583 176.600 -0.031 0.000 0.988 95 E CA 0.830 57.225 56.400 -0.008 0.000 0.804 95 E CB -0.087 29.628 29.700 0.024 0.000 0.745 95 E HN 0.313 nan 8.360 nan 0.000 0.458 96 L N 0.904 122.114 121.223 -0.022 0.000 2.465 96 L HA -0.106 4.234 4.340 -0.000 0.000 0.224 96 L C 1.996 178.853 176.870 -0.021 0.000 1.145 96 L CA 0.558 55.383 54.840 -0.026 0.000 0.834 96 L CB -0.235 41.806 42.059 -0.029 0.000 0.944 96 L HN 0.067 nan 8.230 nan 0.000 0.451 97 E N -0.114 120.074 120.200 -0.019 0.000 2.268 97 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 97 E C 0.648 177.243 176.600 -0.009 0.000 0.995 97 E CA 0.732 57.125 56.400 -0.011 0.000 0.836 97 E CB 0.047 29.740 29.700 -0.011 0.000 0.763 97 E HN 0.408 nan 8.360 nan 0.000 0.491 98 D N 0.154 120.537 120.400 -0.029 0.000 2.325 98 D HA -0.023 4.616 4.640 -0.000 0.000 0.234 98 D C 1.324 177.623 176.300 -0.003 0.000 1.122 98 D CA 0.038 54.017 54.000 -0.035 0.000 0.850 98 D CB 0.521 41.257 40.800 -0.106 0.000 0.921 98 D HN -0.032 nan 8.370 nan 0.000 0.513 99 V N 0.879 120.808 119.914 0.025 0.000 2.720 99 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 99 V C 1.103 177.305 176.094 0.179 0.000 1.082 99 V CA 1.449 63.793 62.300 0.073 0.000 1.101 99 V CB -0.146 31.706 31.823 0.050 0.000 0.693 99 V HN 0.196 nan 8.190 nan 0.000 0.479 100 N N 0.171 118.959 118.700 0.146 0.000 2.322 100 N HA 0.110 4.850 4.740 -0.000 0.000 0.194 100 N C 0.114 175.673 175.510 0.083 0.000 1.126 100 N CA 0.265 53.389 53.050 0.123 0.000 0.845 100 N CB 0.224 38.770 38.487 0.099 0.000 0.976 100 N HN 0.553 nan 8.380 nan 0.000 0.475 101 K N -0.133 120.320 120.400 0.087 0.000 2.221 101 K HA 0.176 4.496 4.320 -0.000 0.000 0.258 101 K C -0.465 176.227 176.600 0.153 0.000 0.944 101 K CA -0.681 55.669 56.287 0.105 0.000 0.823 101 K CB 1.941 34.471 32.500 0.050 0.000 1.113 101 K HN 0.070 nan 8.250 nan 0.000 0.431 102 W N 1.769 123.054 121.300 -0.026 0.000 2.251 102 W HA 0.047 4.707 4.660 -0.001 0.000 0.327 102 W C 0.620 177.123 176.519 -0.026 0.000 1.361 102 W CA 1.563 58.890 57.345 -0.030 0.000 1.234 102 W CB 0.722 30.157 29.460 -0.043 0.000 1.212 102 W HN 0.996 nan 8.180 nan 0.000 0.557 103 G N 4.055 112.735 108.800 -0.200 0.000 2.134 103 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.209 103 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.209 103 G C -0.375 174.483 174.900 -0.071 0.000 0.993 103 G CA -0.199 44.843 45.100 -0.095 0.000 0.669 103 G HN 0.599 nan 8.290 nan 0.000 0.519 104 L N 1.411 122.562 121.223 -0.119 0.000 2.573 104 L HA 0.283 4.622 4.340 -0.000 0.000 0.290 104 L C 0.980 177.825 176.870 -0.043 0.000 1.247 104 L CA 0.388 55.149 54.840 -0.133 0.000 0.876 104 L CB -0.019 41.978 42.059 -0.103 0.000 1.123 104 L HN 0.365 nan 8.230 nan 0.000 0.505 105 H N 4.454 123.502 119.070 -0.036 0.000 3.195 105 H HA 0.040 4.596 4.556 -0.000 0.000 0.241 105 H C 1.173 176.464 175.328 -0.063 0.000 1.823 105 H CA -0.137 55.898 56.048 -0.022 0.000 1.466 105 H CB 0.435 30.194 29.762 -0.004 0.000 1.819 105 H HN 0.648 nan 8.280 nan 0.000 0.575 106 V N 2.071 121.958 119.914 -0.043 0.000 2.490 106 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 106 V C 1.408 177.342 176.094 -0.267 0.000 1.061 106 V CA 1.735 63.913 62.300 -0.202 0.000 1.064 106 V CB -0.446 31.195 31.823 -0.303 0.000 0.670 106 V HN 0.554 nan 8.190 nan 0.000 0.461 107 F N 0.498 120.396 119.950 -0.087 0.000 2.186 107 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 107 F C 2.566 178.310 175.800 -0.092 0.000 1.090 107 F CA 1.553 59.467 58.000 -0.142 0.000 1.307 107 F CB -0.584 38.276 39.000 -0.232 0.000 1.019 107 F HN 0.046 nan 8.300 nan 0.000 0.489 108 R N 0.214 120.780 120.500 0.110 0.000 2.092 108 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 108 R C 2.215 178.535 176.300 0.032 0.000 1.119 108 R CA 1.423 57.556 56.100 0.056 0.000 0.970 108 R CB -0.604 29.734 30.300 0.062 0.000 0.864 108 R HN 0.313 nan 8.270 nan 0.000 0.440 109 I N 0.584 121.166 120.570 0.019 0.000 2.315 109 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 109 I C 2.552 178.657 176.117 -0.019 0.000 1.117 109 I CA 1.040 62.336 61.300 -0.007 0.000 1.404 109 I CB -0.316 37.668 38.000 -0.028 0.000 1.071 109 I HN 0.187 nan 8.210 nan 0.000 0.419 110 A N 0.471 123.274 122.820 -0.029 0.000 1.902 110 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 110 A C 2.198 179.778 177.584 -0.007 0.000 1.181 110 A CA 1.713 53.734 52.037 -0.027 0.000 0.623 110 A CB -0.486 18.497 19.000 -0.028 0.000 0.818 110 A HN 0.444 nan 8.150 nan 0.000 0.443 111 E N -0.302 119.901 120.200 0.005 0.000 2.072 111 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 111 E C 1.885 178.484 176.600 -0.002 0.000 0.982 111 E CA 0.953 57.354 56.400 0.001 0.000 0.803 111 E CB -0.240 29.461 29.700 0.001 0.000 0.755 111 E HN 0.597 nan 8.360 nan 0.000 0.453 112 L N 1.029 122.252 121.223 0.000 0.000 2.201 112 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 112 L C 2.314 179.183 176.870 -0.002 0.000 1.105 112 L CA 1.005 55.845 54.840 -0.000 0.000 0.775 112 L CB -0.212 41.849 42.059 0.004 0.000 0.913 112 L HN 0.145 nan 8.230 nan 0.000 0.440 113 S N -0.830 114.867 115.700 -0.005 0.000 2.575 113 S HA 0.209 4.679 4.470 -0.000 0.000 0.215 113 S C 1.310 175.906 174.600 -0.006 0.000 0.966 113 S CA 0.194 58.390 58.200 -0.006 0.000 0.911 113 S CB 0.274 63.467 63.200 -0.011 0.000 0.780 113 S HN 0.463 nan 8.310 nan 0.000 0.514 114 G N 2.134 110.931 108.800 -0.006 0.000 2.289 114 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 114 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 114 G C 0.163 175.059 174.900 -0.008 0.000 1.089 114 G CA 0.018 45.114 45.100 -0.006 0.000 0.939 114 G HN 0.975 nan 8.290 nan 0.000 0.499 115 N N -1.409 117.285 118.700 -0.009 0.000 2.740 115 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 115 N C 0.838 176.337 175.510 -0.018 0.000 1.062 115 N CA 1.541 54.584 53.050 -0.011 0.000 0.704 115 N CB -0.293 38.192 38.487 -0.004 0.000 0.968 115 N HN 0.670 nan 8.380 nan 0.000 0.547 116 R N -0.448 120.038 120.500 -0.023 0.000 2.816 116 R HA 0.261 4.601 4.340 -0.000 0.000 0.382 116 R C -1.704 174.571 176.300 -0.042 0.000 1.140 116 R CA -1.020 55.063 56.100 -0.029 0.000 1.050 116 R CB 0.568 30.857 30.300 -0.019 0.000 1.396 116 R HN 0.355 nan 8.270 nan 0.000 0.583 117 P HA -0.166 nan 4.420 nan 0.000 0.217 117 P C 1.396 178.645 177.300 -0.085 0.000 1.150 117 P CA 0.656 63.712 63.100 -0.074 0.000 0.832 117 P CB 0.418 32.058 31.700 -0.101 0.000 0.787 118 L N -0.088 121.071 121.223 -0.107 0.000 2.056 118 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 118 L C 2.317 179.143 176.870 -0.074 0.000 1.078 118 L CA 2.218 56.988 54.840 -0.116 0.000 0.749 118 L CB -1.726 40.233 42.059 -0.166 0.000 0.901 118 L HN -0.084 nan 8.230 nan 0.000 0.433 119 T N -0.693 113.824 114.554 -0.061 0.000 2.674 119 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 119 T C 1.926 176.625 174.700 -0.002 0.000 1.039 119 T CA 2.080 64.153 62.100 -0.045 0.000 1.150 119 T CB -0.502 68.341 68.868 -0.042 0.000 0.864 119 T HN 0.397 nan 8.240 nan 0.000 0.427 120 V N -0.093 119.824 119.914 0.004 0.000 2.548 120 V HA 0.009 4.128 4.120 -0.000 0.000 0.249 120 V C 2.212 178.314 176.094 0.013 0.000 1.055 120 V CA 1.276 63.594 62.300 0.031 0.000 1.065 120 V CB -0.954 30.875 31.823 0.009 0.000 0.681 120 V HN 0.463 nan 8.190 nan 0.000 0.462 121 I N -0.648 119.912 120.570 -0.015 0.000 2.286 121 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 121 I C 2.853 178.970 176.117 0.001 0.000 1.104 121 I CA 1.612 62.897 61.300 -0.025 0.000 1.397 121 I CB -0.269 37.701 38.000 -0.049 0.000 1.072 121 I HN 0.241 nan 8.210 nan 0.000 0.417 122 M N -0.268 119.336 119.600 0.007 0.000 2.117 122 M HA -0.233 4.247 4.480 -0.000 0.000 0.262 122 M C 2.505 178.844 176.300 0.066 0.000 1.065 122 M CA 1.794 57.112 55.300 0.029 0.000 1.114 122 M CB -1.387 31.170 32.600 -0.073 0.000 1.361 122 M HN 0.297 nan 8.290 nan 0.000 0.408 123 H N 0.511 119.530 119.070 -0.085 0.000 2.321 123 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 123 H C 1.724 177.075 175.328 0.037 0.000 1.087 123 H CA 2.291 58.307 56.048 -0.053 0.000 1.319 123 H CB -0.425 29.305 29.762 -0.052 0.000 1.379 123 H HN 0.249 nan 8.280 nan 0.000 0.501 124 T N 0.779 115.320 114.554 -0.022 0.000 2.746 124 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 124 T C 2.384 177.065 174.700 -0.032 0.000 1.039 124 T CA 1.545 63.587 62.100 -0.095 0.000 1.142 124 T CB -0.241 68.579 68.868 -0.080 0.000 0.866 124 T HN 0.275 nan 8.240 nan 0.000 0.444 125 I N -0.066 120.501 120.570 -0.005 0.000 2.286 125 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 125 I C 1.940 178.113 176.117 0.094 0.000 1.104 125 I CA 1.084 62.319 61.300 -0.108 0.000 1.397 125 I CB -0.278 37.597 38.000 -0.208 0.000 1.072 125 I HN 0.133 nan 8.210 nan 0.000 0.417 126 F N 0.931 120.884 119.950 0.005 0.000 2.171 126 F HA -0.227 4.300 4.527 -0.001 0.000 0.300 126 F C 2.688 178.531 175.800 0.073 0.000 1.090 126 F CA 1.276 59.323 58.000 0.078 0.000 1.293 126 F CB -0.647 38.434 39.000 0.135 0.000 1.013 126 F HN 0.108 nan 8.300 nan 0.000 0.486 127 Q N -0.131 119.800 119.800 0.218 0.000 2.079 127 Q HA -0.206 4.133 4.340 -0.000 0.000 0.200 127 Q C 2.220 178.256 176.000 0.060 0.000 0.974 127 Q CA 1.503 57.370 55.803 0.107 0.000 0.840 127 Q CB -0.556 28.182 28.738 0.000 0.000 0.898 127 Q HN 0.408 nan 8.270 nan 0.000 0.430 128 E N 1.144 121.365 120.200 0.036 0.000 2.085 128 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 128 E C 1.496 178.131 176.600 0.060 0.000 0.994 128 E CA 1.268 57.692 56.400 0.040 0.000 0.801 128 E CB 0.056 29.775 29.700 0.032 0.000 0.743 128 E HN 0.158 nan 8.360 nan 0.000 0.453 129 R N -0.119 120.410 120.500 0.049 0.000 2.317 129 R HA 0.043 4.383 4.340 -0.000 0.000 0.208 129 R C 0.073 176.390 176.300 0.028 0.000 0.914 129 R CA 0.649 56.777 56.100 0.046 0.000 1.060 129 R CB 0.167 30.479 30.300 0.020 0.000 1.015 129 R HN 0.115 nan 8.270 nan 0.000 0.498 130 D N 0.123 120.547 120.400 0.040 0.000 2.870 130 D HA -0.178 4.462 4.640 -0.000 0.000 0.228 130 D C 0.487 176.809 176.300 0.037 0.000 1.147 130 D CA 0.459 54.483 54.000 0.040 0.000 0.757 130 D CB -1.078 39.733 40.800 0.019 0.000 1.091 130 D HN 0.245 nan 8.370 nan 0.000 0.429 131 L N -0.671 120.578 121.223 0.043 0.000 2.217 131 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 131 L C 2.416 179.414 176.870 0.213 0.000 1.107 131 L CA 0.566 55.453 54.840 0.078 0.000 0.783 131 L CB -0.208 41.715 42.059 -0.227 0.000 0.919 131 L HN 0.182 nan 8.230 nan 0.000 0.442 132 L N -0.405 120.957 121.223 0.232 0.000 2.046 132 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 132 L C 2.552 179.506 176.870 0.141 0.000 1.077 132 L CA 1.639 56.617 54.840 0.229 0.000 0.747 132 L CB -0.538 41.649 42.059 0.213 0.000 0.896 132 L HN 0.105 nan 8.230 nan 0.000 0.432 133 K N -0.991 119.459 120.400 0.084 0.000 2.062 133 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 133 K C 2.150 178.732 176.600 -0.028 0.000 1.051 133 K CA 1.605 57.910 56.287 0.031 0.000 0.941 133 K CB -0.333 32.177 32.500 0.016 0.000 0.719 133 K HN 0.245 nan 8.250 nan 0.000 0.440 134 T N 0.741 115.238 114.554 -0.095 0.000 2.720 134 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 134 T C 1.040 175.459 174.700 -0.469 0.000 1.037 134 T CA 1.345 63.245 62.100 -0.333 0.000 1.144 134 T CB -0.131 68.449 68.868 -0.481 0.000 0.864 134 T HN 0.079 nan 8.240 nan 0.000 0.444 135 F N 0.968 120.945 119.950 0.046 0.000 2.647 135 F HA 0.401 4.928 4.527 -0.000 0.000 0.300 135 F C 0.758 176.595 175.800 0.062 0.000 1.106 135 F CA -0.686 57.351 58.000 0.061 0.000 1.313 135 F CB -0.258 38.797 39.000 0.092 0.000 1.007 135 F HN -0.095 nan 8.300 nan 0.000 0.536 136 K N 1.180 121.668 120.400 0.146 0.000 3.278 136 K HA -0.219 4.101 4.320 -0.000 0.000 0.270 136 K C -0.366 176.305 176.600 0.117 0.000 0.955 136 K CA 0.423 56.774 56.287 0.106 0.000 0.723 136 K CB -1.845 30.702 32.500 0.079 0.000 1.382 136 K HN 0.371 nan 8.250 nan 0.000 0.461 137 I N 1.626 122.282 120.570 0.143 0.000 2.312 137 I HA 0.141 4.310 4.170 -0.000 0.000 0.291 137 I C -1.841 174.316 176.117 0.067 0.000 1.031 137 I CA -2.377 58.986 61.300 0.105 0.000 1.293 137 I CB 0.562 38.654 38.000 0.153 0.000 1.403 137 I HN -0.098 nan 8.210 nan 0.000 0.484 138 P HA -0.032 nan 4.420 nan 0.000 0.268 138 P C 1.112 178.409 177.300 -0.005 0.000 1.204 138 P CA -0.270 62.840 63.100 0.016 0.000 0.768 138 P CB 0.753 32.456 31.700 0.005 0.000 0.842 139 V N 1.449 121.360 119.914 -0.005 0.000 2.332 139 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 139 V C 1.628 177.664 176.094 -0.097 0.000 1.055 139 V CA 2.266 64.534 62.300 -0.052 0.000 1.038 139 V CB -1.375 30.436 31.823 -0.020 0.000 0.651 139 V HN 0.546 nan 8.190 nan 0.000 0.450 140 D N 0.254 120.621 120.400 -0.055 0.000 2.144 140 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 140 D C 1.996 178.266 176.300 -0.051 0.000 0.984 140 D CA 2.041 56.010 54.000 -0.051 0.000 0.834 140 D CB -0.782 40.004 40.800 -0.025 0.000 0.955 140 D HN 0.518 nan 8.370 nan 0.000 0.465 141 T N 1.246 115.775 114.554 -0.043 0.000 2.777 141 T HA -0.108 4.241 4.350 -0.000 0.000 0.266 141 T C 1.968 176.638 174.700 -0.049 0.000 1.040 141 T CA 0.803 62.880 62.100 -0.037 0.000 1.141 141 T CB -0.350 68.492 68.868 -0.042 0.000 0.868 141 T HN 0.053 nan 8.240 nan 0.000 0.444 142 L N 1.206 122.371 121.223 -0.096 0.000 2.017 142 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 142 L C 2.060 178.850 176.870 -0.133 0.000 1.073 142 L CA 1.612 56.364 54.840 -0.146 0.000 0.745 142 L CB -0.682 41.244 42.059 -0.221 0.000 0.894 142 L HN 0.148 nan 8.230 nan 0.000 0.432 143 I N -0.715 119.754 120.570 -0.168 0.000 2.252 143 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 143 I C 2.365 178.435 176.117 -0.077 0.000 1.102 143 I CA 1.558 62.766 61.300 -0.153 0.000 1.385 143 I CB -1.868 36.032 38.000 -0.167 0.000 1.064 143 I HN 0.294 nan 8.210 nan 0.000 0.414 144 T N 0.419 114.947 114.554 -0.043 0.000 2.746 144 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 144 T C 1.880 176.578 174.700 -0.002 0.000 1.039 144 T CA 1.557 63.648 62.100 -0.016 0.000 1.142 144 T CB -0.538 68.332 68.868 0.003 0.000 0.866 144 T HN 0.317 nan 8.240 nan 0.000 0.444 145 Y N 1.698 121.950 120.300 -0.079 0.000 2.145 145 Y HA -0.046 4.504 4.550 -0.001 0.000 0.286 145 Y C 2.020 177.887 175.900 -0.055 0.000 1.145 145 Y CA 1.072 59.132 58.100 -0.066 0.000 1.148 145 Y CB -0.546 37.858 38.460 -0.094 0.000 0.981 145 Y HN 0.109 nan 8.280 nan 0.000 0.507 146 L N -0.564 120.590 121.223 -0.115 0.000 2.017 146 L HA -0.295 4.044 4.340 -0.000 0.000 0.208 146 L C 2.578 179.343 176.870 -0.174 0.000 1.073 146 L CA 1.862 56.600 54.840 -0.170 0.000 0.745 146 L CB -0.543 41.455 42.059 -0.102 0.000 0.894 146 L HN 0.326 nan 8.230 nan 0.000 0.432 147 M N -1.144 118.384 119.600 -0.120 0.000 2.159 147 M HA -0.174 4.305 4.480 -0.000 0.000 0.263 147 M C 2.274 178.533 176.300 -0.067 0.000 1.063 147 M CA 1.793 57.049 55.300 -0.074 0.000 1.110 147 M CB -0.498 32.073 32.600 -0.048 0.000 1.374 147 M HN 0.234 nan 8.290 nan 0.000 0.411 148 T N 1.077 115.562 114.554 -0.116 0.000 2.708 148 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 148 T C 1.669 176.321 174.700 -0.081 0.000 1.037 148 T CA 1.226 63.279 62.100 -0.078 0.000 1.146 148 T CB -0.321 68.471 68.868 -0.127 0.000 0.865 148 T HN 0.247 nan 8.240 nan 0.000 0.435 149 L N 1.410 122.430 121.223 -0.338 0.000 2.012 149 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 149 L C 2.442 179.343 176.870 0.051 0.000 1.073 149 L CA 2.015 56.689 54.840 -0.277 0.000 0.748 149 L CB -0.666 41.099 42.059 -0.490 0.000 0.891 149 L HN 0.268 nan 8.230 nan 0.000 0.431 150 E N -0.814 119.411 120.200 0.041 0.000 2.118 150 E HA -0.265 4.084 4.350 -0.000 0.000 0.195 150 E C 1.644 178.347 176.600 0.173 0.000 0.992 150 E CA 1.503 57.981 56.400 0.130 0.000 0.804 150 E CB -0.065 29.641 29.700 0.009 0.000 0.741 150 E HN 0.548 nan 8.360 nan 0.000 0.458 151 D N -0.636 119.835 120.400 0.118 0.000 2.263 151 D HA -0.126 4.513 4.640 -0.000 0.000 0.208 151 D C 1.067 177.381 176.300 0.024 0.000 0.971 151 D CA 0.964 55.004 54.000 0.067 0.000 0.867 151 D CB -0.148 40.671 40.800 0.032 0.000 0.929 151 D HN 0.378 nan 8.370 nan 0.000 0.492 152 H N -1.740 117.354 119.070 0.040 0.000 2.539 152 H HA 0.129 4.684 4.556 -0.000 0.000 0.267 152 H C -0.268 175.076 175.328 0.026 0.000 0.982 152 H CA -0.003 56.055 56.048 0.016 0.000 1.146 152 H CB -0.125 29.599 29.762 -0.064 0.000 1.382 152 H HN 0.128 nan 8.280 nan 0.000 0.577 153 Y N 0.850 121.243 120.300 0.154 0.000 2.304 153 Y HA 0.103 4.653 4.550 -0.000 0.000 0.328 153 Y C 0.650 176.688 175.900 0.230 0.000 1.123 153 Y CA -0.305 57.880 58.100 0.141 0.000 1.218 153 Y CB 0.454 38.944 38.460 0.051 0.000 1.207 153 Y HN 0.247 nan 8.280 nan 0.000 0.495 154 H N 1.934 121.108 119.070 0.174 0.000 2.767 154 H HA 0.207 4.763 4.556 -0.001 0.000 0.316 154 H C 0.481 175.870 175.328 0.103 0.000 1.059 154 H CA -0.075 56.040 56.048 0.110 0.000 1.461 154 H CB 1.355 31.181 29.762 0.106 0.000 1.475 154 H HN 0.959 nan 8.280 nan 0.000 0.531 155 A N 3.104 126.024 122.820 0.166 0.000 2.067 155 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 155 A C 1.490 179.132 177.584 0.096 0.000 1.158 155 A CA 1.393 53.492 52.037 0.103 0.000 0.661 155 A CB -0.082 18.949 19.000 0.051 0.000 0.801 155 A HN 0.831 nan 8.150 nan 0.000 0.452 156 D N -0.858 119.611 120.400 0.114 0.000 2.388 156 D HA 0.183 4.822 4.640 -0.000 0.000 0.221 156 D C -0.266 176.105 176.300 0.118 0.000 1.133 156 D CA -0.130 53.927 54.000 0.094 0.000 0.831 156 D CB -0.257 40.585 40.800 0.070 0.000 0.962 156 D HN 0.069 nan 8.370 nan 0.000 0.502 157 V N 1.213 121.216 119.914 0.150 0.000 2.398 157 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 157 V C 1.386 177.544 176.094 0.108 0.000 1.026 157 V CA -0.321 62.063 62.300 0.139 0.000 0.868 157 V CB 1.277 33.200 31.823 0.165 0.000 0.982 157 V HN 0.227 nan 8.190 nan 0.000 0.443 158 A N 3.977 126.851 122.820 0.090 0.000 1.969 158 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 158 A C 1.711 179.358 177.584 0.105 0.000 1.169 158 A CA 1.734 53.815 52.037 0.075 0.000 0.635 158 A CB -0.250 18.780 19.000 0.049 0.000 0.810 158 A HN 0.919 nan 8.150 nan 0.000 0.445 159 Y N -1.209 119.057 120.300 -0.057 0.000 2.447 159 Y HA 0.206 4.756 4.550 -0.000 0.000 0.286 159 Y C 0.914 176.678 175.900 -0.227 0.000 1.153 159 Y CA 0.496 58.516 58.100 -0.134 0.000 1.241 159 Y CB 0.272 38.499 38.460 -0.387 0.000 1.284 159 Y HN 0.360 nan 8.280 nan 0.000 0.520 160 H N 1.972 121.044 119.070 0.003 0.000 2.966 160 H HA 0.170 4.726 4.556 -0.000 0.000 0.217 160 H C -0.752 174.579 175.328 0.004 0.000 1.906 160 H CA -0.228 55.708 56.048 -0.187 0.000 1.351 160 H CB -0.892 28.506 29.762 -0.607 0.000 1.722 160 H HN 0.400 nan 8.280 nan 0.000 0.562 161 N N -0.914 117.848 118.700 0.104 0.000 3.002 161 N HA 0.024 4.764 4.740 -0.000 0.000 0.331 161 N C 1.052 176.490 175.510 -0.120 0.000 1.384 161 N CA -0.958 52.178 53.050 0.144 0.000 0.780 161 N CB 0.338 38.886 38.487 0.102 0.000 1.492 161 N HN 0.097 nan 8.380 nan 0.000 0.608 162 N N 0.201 118.776 118.700 -0.208 0.000 2.272 162 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 162 N C 1.167 176.494 175.510 -0.306 0.000 1.014 162 N CA 1.299 54.070 53.050 -0.465 0.000 0.870 162 N CB -0.556 37.807 38.487 -0.208 0.000 0.975 162 N HN 0.693 nan 8.380 nan 0.000 0.433 163 I N 0.262 120.750 120.570 -0.137 0.000 2.286 163 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 163 I C 2.616 178.716 176.117 -0.030 0.000 1.104 163 I CA 1.360 62.607 61.300 -0.089 0.000 1.397 163 I CB -0.569 37.395 38.000 -0.060 0.000 1.072 163 I HN 0.181 nan 8.210 nan 0.000 0.417 164 H N 1.548 120.541 119.070 -0.129 0.000 2.353 164 H HA -0.103 4.452 4.556 -0.000 0.000 0.300 164 H C 2.206 177.378 175.328 -0.260 0.000 1.090 164 H CA 1.754 57.603 56.048 -0.332 0.000 1.327 164 H CB 0.034 29.505 29.762 -0.485 0.000 1.383 164 H HN 0.267 nan 8.280 nan 0.000 0.508 165 A N 0.985 123.627 122.820 -0.296 0.000 1.908 165 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 165 A C 2.630 180.049 177.584 -0.275 0.000 1.181 165 A CA 1.827 53.672 52.037 -0.321 0.000 0.627 165 A CB -1.433 17.129 19.000 -0.730 0.000 0.818 165 A HN 0.646 nan 8.150 nan 0.000 0.445 166 A N -0.187 122.468 122.820 -0.275 0.000 1.933 166 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 166 A C 1.852 179.314 177.584 -0.203 0.000 1.175 166 A CA 2.191 54.109 52.037 -0.200 0.000 0.628 166 A CB -0.648 18.247 19.000 -0.175 0.000 0.814 166 A HN 0.558 nan 8.150 nan 0.000 0.444 167 D N -0.458 119.783 120.400 -0.266 0.000 2.117 167 D HA -0.111 4.528 4.640 -0.000 0.000 0.198 167 D C 1.788 177.878 176.300 -0.350 0.000 0.982 167 D CA 1.565 55.383 54.000 -0.305 0.000 0.828 167 D CB -0.119 40.468 40.800 -0.355 0.000 0.967 167 D HN 0.144 nan 8.370 nan 0.000 0.464 168 V N -0.122 119.535 119.914 -0.427 0.000 2.358 168 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 168 V C 2.657 178.626 176.094 -0.208 0.000 1.047 168 V CA 1.152 63.226 62.300 -0.376 0.000 1.035 168 V CB -0.354 31.166 31.823 -0.505 0.000 0.658 168 V HN 0.139 nan 8.190 nan 0.000 0.452 169 V N -0.207 119.619 119.914 -0.148 0.000 2.255 169 V HA -0.311 3.808 4.120 -0.000 0.000 0.247 169 V C 2.546 178.641 176.094 0.002 0.000 1.051 169 V CA 2.401 64.672 62.300 -0.047 0.000 1.018 169 V CB -0.626 31.182 31.823 -0.026 0.000 0.641 169 V HN 0.564 nan 8.190 nan 0.000 0.445 170 Q N -0.307 119.472 119.800 -0.036 0.000 2.119 170 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 170 Q C 2.388 178.415 176.000 0.045 0.000 0.972 170 Q CA 2.081 57.902 55.803 0.029 0.000 0.847 170 Q CB -0.116 28.599 28.738 -0.038 0.000 0.903 170 Q HN 0.661 nan 8.270 nan 0.000 0.433 171 S N -0.024 115.628 115.700 -0.080 0.000 2.368 171 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 171 S C 1.976 176.670 174.600 0.157 0.000 1.029 171 S CA 1.580 59.752 58.200 -0.046 0.000 0.988 171 S CB -0.369 62.685 63.200 -0.243 0.000 0.838 171 S HN 0.453 nan 8.310 nan 0.000 0.462 172 T N 0.822 115.406 114.554 0.051 0.000 2.746 172 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 172 T C 1.735 176.498 174.700 0.105 0.000 1.039 172 T CA 1.833 63.956 62.100 0.038 0.000 1.142 172 T CB -0.489 68.370 68.868 -0.015 0.000 0.866 172 T HN 0.597 nan 8.240 nan 0.000 0.444 173 H N 0.994 120.095 119.070 0.052 0.000 2.352 173 H HA -0.044 4.511 4.556 -0.000 0.000 0.299 173 H C 1.957 177.352 175.328 0.111 0.000 1.097 173 H CA 1.581 57.672 56.048 0.071 0.000 1.311 173 H CB -0.642 29.158 29.762 0.065 0.000 1.377 173 H HN 0.165 nan 8.280 nan 0.000 0.504 174 V N 0.628 120.524 119.914 -0.029 0.000 2.358 174 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 174 V C 2.758 178.889 176.094 0.062 0.000 1.047 174 V CA 1.701 63.997 62.300 -0.007 0.000 1.035 174 V CB -0.602 31.389 31.823 0.280 0.000 0.658 174 V HN 0.402 nan 8.190 nan 0.000 0.452 175 L N -0.756 120.552 121.223 0.141 0.000 2.131 175 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 175 L C 2.398 179.369 176.870 0.168 0.000 1.092 175 L CA 1.350 56.276 54.840 0.144 0.000 0.759 175 L CB -0.535 41.549 42.059 0.042 0.000 0.903 175 L HN 0.304 nan 8.230 nan 0.000 0.435 176 L N -0.671 120.613 121.223 0.102 0.000 2.131 176 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 176 L C 2.175 179.122 176.870 0.127 0.000 1.092 176 L CA 1.007 55.920 54.840 0.121 0.000 0.759 176 L CB -0.220 41.885 42.059 0.078 0.000 0.903 176 L HN 0.219 nan 8.230 nan 0.000 0.435 177 S N -1.806 113.921 115.700 0.045 0.000 2.631 177 S HA -0.022 4.448 4.470 -0.000 0.000 0.217 177 S C 0.851 175.479 174.600 0.046 0.000 0.958 177 S CA -0.026 58.190 58.200 0.026 0.000 0.920 177 S CB -0.279 62.885 63.200 -0.061 0.000 0.776 177 S HN 0.317 nan 8.310 nan 0.000 0.517 178 T N 3.628 118.233 114.554 0.085 0.000 2.928 178 T HA 0.092 4.441 4.350 -0.000 0.000 0.305 178 T C -1.590 173.136 174.700 0.043 0.000 1.035 178 T CA -1.436 60.707 62.100 0.071 0.000 1.145 178 T CB 0.617 69.558 68.868 0.123 0.000 0.963 178 T HN 0.007 nan 8.240 nan 0.000 0.545 179 P HA -0.107 nan 4.420 nan 0.000 0.216 179 P C 1.197 178.491 177.300 -0.009 0.000 1.154 179 P CA 1.279 64.381 63.100 0.004 0.000 0.865 179 P CB -0.035 31.663 31.700 -0.004 0.000 0.789 180 A N -1.269 121.537 122.820 -0.023 0.000 2.125 180 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 180 A C 1.868 179.417 177.584 -0.058 0.000 1.156 180 A CA 1.179 53.184 52.037 -0.053 0.000 0.671 180 A CB -1.269 17.676 19.000 -0.091 0.000 0.794 180 A HN 0.200 nan 8.150 nan 0.000 0.459 181 L N -0.671 120.543 121.223 -0.015 0.000 2.857 181 L HA 0.185 4.525 4.340 -0.000 0.000 0.249 181 L C 0.611 177.483 176.870 0.003 0.000 1.172 181 L CA -0.312 54.524 54.840 -0.007 0.000 0.980 181 L CB 0.120 42.262 42.059 0.139 0.000 1.299 181 L HN 0.375 nan 8.230 nan 0.000 0.535 182 E N 1.315 121.517 120.200 0.003 0.000 2.465 182 E HA 0.089 4.439 4.350 -0.000 0.000 0.260 182 E C 1.115 177.707 176.600 -0.015 0.000 0.980 182 E CA 0.780 57.187 56.400 0.011 0.000 0.927 182 E CB 0.552 30.255 29.700 0.006 0.000 0.934 182 E HN 0.315 nan 8.360 nan 0.000 0.459 183 A N 2.781 125.604 122.820 0.006 0.000 3.413 183 A HA -0.238 4.082 4.320 -0.000 0.000 0.268 183 A C 1.217 178.766 177.584 -0.057 0.000 1.128 183 A CA 1.172 53.204 52.037 -0.009 0.000 1.062 183 A CB -2.002 16.988 19.000 -0.017 0.000 1.121 183 A HN 0.479 nan 8.150 nan 0.000 0.895 184 V N -1.585 118.249 119.914 -0.134 0.000 2.407 184 V HA 0.063 4.183 4.120 -0.000 0.000 0.245 184 V C 1.260 177.115 176.094 -0.399 0.000 1.041 184 V CA 1.958 64.049 62.300 -0.348 0.000 1.040 184 V CB -0.433 31.030 31.823 -0.601 0.000 0.671 184 V HN 0.518 nan 8.190 nan 0.000 0.455 185 F N 0.586 120.564 119.950 0.047 0.000 2.397 185 F HA 0.474 5.001 4.527 -0.001 0.000 0.331 185 F C 0.987 176.827 175.800 0.066 0.000 1.090 185 F CA -0.941 57.098 58.000 0.064 0.000 1.065 185 F CB 0.772 39.816 39.000 0.073 0.000 1.184 185 F HN -0.032 nan 8.300 nan 0.000 0.499 186 T N -2.255 112.465 114.554 0.277 0.000 2.788 186 T HA 0.122 4.472 4.350 -0.000 0.000 0.287 186 T C 0.769 175.592 174.700 0.204 0.000 1.007 186 T CA -0.721 61.491 62.100 0.188 0.000 1.005 186 T CB 0.768 69.733 68.868 0.161 0.000 1.012 186 T HN 0.511 nan 8.240 nan 0.000 0.530 187 D N 0.010 120.520 120.400 0.183 0.000 2.144 187 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 187 D C 1.906 178.431 176.300 0.376 0.000 0.984 187 D CA 0.705 54.851 54.000 0.244 0.000 0.834 187 D CB -0.215 40.671 40.800 0.144 0.000 0.955 187 D HN 0.377 nan 8.370 nan 0.000 0.465 188 L N 1.288 122.726 121.223 0.358 0.000 2.093 188 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 188 L C 1.997 178.904 176.870 0.062 0.000 1.085 188 L CA 1.625 56.568 54.840 0.170 0.000 0.755 188 L CB -0.275 41.859 42.059 0.126 0.000 0.904 188 L HN -0.076 nan 8.230 nan 0.000 0.435 189 E N -0.602 119.673 120.200 0.125 0.000 2.106 189 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 189 E C 2.261 178.869 176.600 0.012 0.000 0.984 189 E CA 1.474 57.932 56.400 0.096 0.000 0.806 189 E CB -0.154 29.672 29.700 0.210 0.000 0.750 189 E HN 0.526 nan 8.360 nan 0.000 0.458 190 I N 0.682 121.285 120.570 0.056 0.000 2.179 190 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 190 I C 2.405 178.529 176.117 0.013 0.000 1.088 190 I CA 0.550 61.866 61.300 0.026 0.000 1.357 190 I CB -0.116 37.940 38.000 0.093 0.000 1.051 190 I HN 0.144 nan 8.210 nan 0.000 0.409 191 L N 1.151 122.377 121.223 0.006 0.000 2.042 191 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 191 L C 2.532 179.427 176.870 0.041 0.000 1.076 191 L CA 2.189 56.998 54.840 -0.053 0.000 0.749 191 L CB -0.784 41.118 42.059 -0.261 0.000 0.893 191 L HN 0.202 nan 8.230 nan 0.000 0.432 192 A N -0.533 122.288 122.820 0.002 0.000 1.902 192 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 192 A C 2.449 180.103 177.584 0.116 0.000 1.181 192 A CA 1.892 53.966 52.037 0.062 0.000 0.623 192 A CB -1.193 17.820 19.000 0.022 0.000 0.818 192 A HN 0.587 nan 8.150 nan 0.000 0.443 193 A N -0.276 122.567 122.820 0.038 0.000 1.898 193 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 193 A C 2.123 179.742 177.584 0.059 0.000 1.181 193 A CA 1.477 53.518 52.037 0.006 0.000 0.620 193 A CB -0.536 18.409 19.000 -0.093 0.000 0.819 193 A HN 0.497 nan 8.150 nan 0.000 0.442 194 I N -2.099 118.536 120.570 0.109 0.000 2.286 194 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 194 I C 2.326 178.590 176.117 0.245 0.000 1.104 194 I CA 1.286 62.684 61.300 0.164 0.000 1.397 194 I CB -0.317 37.790 38.000 0.178 0.000 1.072 194 I HN 0.422 nan 8.210 nan 0.000 0.417 195 F N 1.970 122.027 119.950 0.178 0.000 2.134 195 F HA -0.230 4.296 4.527 -0.001 0.000 0.299 195 F C 2.488 178.364 175.800 0.128 0.000 1.097 195 F CA 1.423 59.549 58.000 0.210 0.000 1.264 195 F CB -0.373 38.793 39.000 0.276 0.000 1.001 195 F HN 0.002 nan 8.300 nan 0.000 0.479 196 A N -0.481 122.407 122.820 0.113 0.000 1.908 196 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 196 A C 2.365 179.936 177.584 -0.022 0.000 1.181 196 A CA 2.173 54.208 52.037 -0.005 0.000 0.627 196 A CB -1.318 17.721 19.000 0.065 0.000 0.818 196 A HN 0.444 nan 8.150 nan 0.000 0.445 197 S N -0.170 115.530 115.700 -0.001 0.000 2.382 197 S HA -0.043 4.426 4.470 -0.000 0.000 0.228 197 S C 2.273 176.931 174.600 0.096 0.000 1.027 197 S CA 1.181 59.377 58.200 -0.008 0.000 0.991 197 S CB -0.457 62.711 63.200 -0.053 0.000 0.823 197 S HN 0.812 nan 8.310 nan 0.000 0.469 198 A N 1.779 124.602 122.820 0.006 0.000 1.898 198 A HA -0.005 4.314 4.320 -0.000 0.000 0.216 198 A C 2.068 179.656 177.584 0.007 0.000 1.181 198 A CA 1.426 53.456 52.037 -0.013 0.000 0.620 198 A CB -0.671 18.311 19.000 -0.031 0.000 0.819 198 A HN 0.683 nan 8.150 nan 0.000 0.442 199 I N -2.919 117.559 120.570 -0.154 0.000 3.793 199 I HA 0.046 4.216 4.170 -0.000 0.000 0.315 199 I C 1.914 177.965 176.117 -0.109 0.000 1.275 199 I CA 0.740 61.937 61.300 -0.172 0.000 1.214 199 I CB -0.527 37.206 38.000 -0.445 0.000 1.018 199 I HN 0.492 nan 8.210 nan 0.000 0.439 200 H N 0.631 119.658 119.070 -0.071 0.000 2.489 200 H HA -0.121 4.435 4.556 -0.001 0.000 0.295 200 H C 0.096 175.293 175.328 -0.219 0.000 1.082 200 H CA 1.514 57.526 56.048 -0.060 0.000 1.295 200 H CB -0.187 29.574 29.762 -0.001 0.000 1.380 200 H HN 0.406 nan 8.280 nan 0.000 0.548 201 D N 0.973 120.849 120.400 -0.872 0.000 2.599 201 D HA 0.125 4.765 4.640 -0.000 0.000 0.249 201 D C -0.211 175.533 176.300 -0.927 0.000 1.313 201 D CA -0.287 53.022 54.000 -1.151 0.000 0.815 201 D CB 0.803 41.300 40.800 -0.506 0.000 1.077 201 D HN 0.117 nan 8.370 nan 0.000 0.492 202 V N 1.368 120.763 119.914 -0.864 0.000 2.673 202 V HA 0.014 4.134 4.120 -0.000 0.000 0.303 202 V C 0.691 176.550 176.094 -0.393 0.000 1.046 202 V CA 0.722 62.368 62.300 -1.090 0.000 1.126 202 V CB 0.855 32.236 31.823 -0.737 0.000 0.934 202 V HN 0.362 nan 8.190 nan 0.000 0.487 203 D N 3.079 123.259 120.400 -0.366 0.000 2.981 203 D HA -0.218 4.421 4.640 -0.000 0.000 0.223 203 D C 0.130 176.381 176.300 -0.081 0.000 1.151 203 D CA 1.212 55.199 54.000 -0.022 0.000 0.827 203 D CB -1.537 39.377 40.800 0.190 0.000 1.101 203 D HN 0.877 nan 8.370 nan 0.000 0.426 204 H N 0.096 119.014 119.070 -0.253 0.000 2.929 204 H HA 0.146 4.702 4.556 -0.000 0.000 0.317 204 H C -1.512 173.583 175.328 -0.388 0.000 1.031 204 H CA -0.431 55.538 56.048 -0.133 0.000 1.466 204 H CB 1.251 30.945 29.762 -0.113 0.000 1.482 204 H HN 0.126 nan 8.280 nan 0.000 0.561 205 P HA 0.076 nan 4.420 nan 0.000 0.249 205 P C 0.646 178.055 177.300 0.182 0.000 1.229 205 P CA 1.114 64.250 63.100 0.061 0.000 0.788 205 P CB 0.467 32.205 31.700 0.062 0.000 1.072 206 G N -0.286 108.749 108.800 0.391 0.000 2.141 206 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.242 206 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.242 206 G C 0.036 175.032 174.900 0.160 0.000 0.982 206 G CA 0.105 45.356 45.100 0.252 0.000 0.662 206 G HN 0.559 nan 8.290 nan 0.000 0.527 207 V N -2.072 117.924 119.914 0.138 0.000 3.040 207 V HA 0.967 5.086 4.120 -0.000 0.000 0.312 207 V C 0.503 176.634 176.094 0.062 0.000 1.115 207 V CA -0.105 62.164 62.300 -0.053 0.000 0.998 207 V CB 1.603 33.198 31.823 -0.381 0.000 1.042 207 V HN 1.399 nan 8.190 nan 0.000 0.433 208 S N 1.293 117.015 115.700 0.036 0.000 2.645 208 S HA 0.333 4.803 4.470 -0.000 0.000 0.266 208 S C 0.743 175.380 174.600 0.062 0.000 1.258 208 S CA -0.230 58.001 58.200 0.052 0.000 0.990 208 S CB 0.772 63.976 63.200 0.006 0.000 0.967 208 S HN 0.796 nan 8.310 nan 0.000 0.556 209 N N 0.764 119.476 118.700 0.021 0.000 2.104 209 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 209 N C 1.707 177.237 175.510 0.033 0.000 1.024 209 N CA 1.575 54.630 53.050 0.009 0.000 0.853 209 N CB -0.754 37.729 38.487 -0.006 0.000 1.008 209 N HN 0.758 nan 8.380 nan 0.000 0.424 210 Q N 0.001 119.825 119.800 0.039 0.000 2.124 210 Q HA -0.022 4.317 4.340 -0.000 0.000 0.202 210 Q C 1.826 177.854 176.000 0.047 0.000 0.977 210 Q CA 1.068 56.889 55.803 0.028 0.000 0.850 210 Q CB -0.539 28.209 28.738 0.016 0.000 0.901 210 Q HN 0.406 nan 8.270 nan 0.000 0.429 211 F N -0.242 119.681 119.950 -0.047 0.000 2.102 211 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 211 F C 1.538 177.319 175.800 -0.031 0.000 1.105 211 F CA 1.277 59.254 58.000 -0.038 0.000 1.239 211 F CB -0.124 38.854 39.000 -0.036 0.000 0.991 211 F HN 0.090 nan 8.300 nan 0.000 0.474 212 L N -0.129 121.191 121.223 0.161 0.000 2.083 212 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 212 L C 2.425 179.261 176.870 -0.057 0.000 1.083 212 L CA 1.363 56.236 54.840 0.055 0.000 0.752 212 L CB -0.652 41.443 42.059 0.060 0.000 0.899 212 L HN 0.209 nan 8.230 nan 0.000 0.433 213 I N -0.199 120.342 120.570 -0.048 0.000 2.202 213 I HA -0.255 3.914 4.170 -0.000 0.000 0.242 213 I C 2.064 178.120 176.117 -0.103 0.000 1.091 213 I CA 1.070 62.335 61.300 -0.058 0.000 1.368 213 I CB -0.366 37.615 38.000 -0.032 0.000 1.058 213 I HN 0.303 nan 8.210 nan 0.000 0.410 214 N N 0.336 118.949 118.700 -0.145 0.000 2.364 214 N HA -0.116 4.623 4.740 -0.000 0.000 0.183 214 N C 1.533 176.898 175.510 -0.242 0.000 1.022 214 N CA 1.731 54.675 53.050 -0.177 0.000 0.883 214 N CB -0.438 37.938 38.487 -0.185 0.000 0.965 214 N HN 0.461 nan 8.380 nan 0.000 0.438 215 T N -2.381 111.971 114.554 -0.337 0.000 3.145 215 T HA 0.146 4.495 4.350 -0.000 0.000 0.255 215 T C 0.132 174.726 174.700 -0.176 0.000 1.039 215 T CA -0.523 61.381 62.100 -0.326 0.000 0.928 215 T CB -0.137 68.397 68.868 -0.556 0.000 1.029 215 T HN 0.001 nan 8.240 nan 0.000 0.554 216 N N 2.243 120.865 118.700 -0.130 0.000 2.725 216 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 216 N C 0.112 175.583 175.510 -0.066 0.000 1.031 216 N CA 1.103 54.104 53.050 -0.081 0.000 0.720 216 N CB -1.873 36.573 38.487 -0.068 0.000 0.930 216 N HN 0.911 nan 8.380 nan 0.000 0.543 217 S N -1.150 114.512 115.700 -0.065 0.000 2.584 217 S HA 0.169 4.639 4.470 -0.000 0.000 0.270 217 S C 1.351 175.928 174.600 -0.038 0.000 1.346 217 S CA -0.395 57.783 58.200 -0.037 0.000 1.018 217 S CB 1.594 64.787 63.200 -0.013 0.000 0.899 217 S HN 0.288 nan 8.310 nan 0.000 0.542 218 E N 0.682 120.860 120.200 -0.037 0.000 2.085 218 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 218 E C 1.825 178.383 176.600 -0.070 0.000 0.994 218 E CA 1.460 57.829 56.400 -0.053 0.000 0.801 218 E CB -0.390 29.281 29.700 -0.049 0.000 0.743 218 E HN 0.630 nan 8.360 nan 0.000 0.453 219 L N 0.319 121.504 121.223 -0.063 0.000 2.046 219 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 219 L C 2.531 179.420 176.870 0.031 0.000 1.077 219 L CA 1.080 55.898 54.840 -0.037 0.000 0.747 219 L CB -0.372 41.644 42.059 -0.070 0.000 0.896 219 L HN 0.162 nan 8.230 nan 0.000 0.432 220 A N -0.651 122.173 122.820 0.007 0.000 1.969 220 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 220 A C 2.134 179.717 177.584 -0.001 0.000 1.169 220 A CA 1.180 53.229 52.037 0.020 0.000 0.635 220 A CB -0.490 18.506 19.000 -0.007 0.000 0.810 220 A HN 0.296 nan 8.150 nan 0.000 0.445 221 L N -0.792 120.409 121.223 -0.037 0.000 2.093 221 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 221 L C 2.438 179.251 176.870 -0.094 0.000 1.085 221 L CA 2.240 57.047 54.840 -0.055 0.000 0.755 221 L CB -0.586 41.438 42.059 -0.059 0.000 0.904 221 L HN 0.550 nan 8.230 nan 0.000 0.435 222 M N -2.177 117.323 119.600 -0.166 0.000 2.132 222 M HA -0.233 4.247 4.480 -0.000 0.000 0.263 222 M C 0.990 177.044 176.300 -0.410 0.000 1.065 222 M CA 1.764 56.854 55.300 -0.349 0.000 1.122 222 M CB -0.036 32.228 32.600 -0.561 0.000 1.365 222 M HN 0.230 nan 8.290 nan 0.000 0.411 223 Y N 0.678 120.965 120.300 -0.022 0.000 2.524 223 Y HA 0.269 4.819 4.550 -0.000 0.000 0.266 223 Y C 0.349 176.240 175.900 -0.015 0.000 1.180 223 Y CA -0.635 57.456 58.100 -0.015 0.000 1.244 223 Y CB -0.281 38.166 38.460 -0.021 0.000 1.125 223 Y HN 0.343 nan 8.280 nan 0.000 0.524 224 N N 1.332 120.079 118.700 0.079 0.000 2.727 224 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 224 N C -0.588 174.952 175.510 0.050 0.000 1.048 224 N CA 1.430 54.508 53.050 0.047 0.000 0.714 224 N CB -1.067 37.445 38.487 0.042 0.000 0.959 224 N HN 0.482 nan 8.380 nan 0.000 0.544 225 D N -2.607 117.824 120.400 0.053 0.000 3.059 225 D HA -0.157 4.483 4.640 -0.000 0.000 0.213 225 D C -0.699 175.619 176.300 0.030 0.000 1.144 225 D CA 1.585 55.605 54.000 0.032 0.000 0.975 225 D CB -1.430 39.377 40.800 0.012 0.000 1.125 225 D HN 0.494 nan 8.370 nan 0.000 0.412 226 S N -0.278 115.449 115.700 0.046 0.000 2.474 226 S HA 0.428 4.898 4.470 -0.000 0.000 0.321 226 S C 0.373 174.968 174.600 -0.008 0.000 1.080 226 S CA -0.429 57.785 58.200 0.024 0.000 1.106 226 S CB 1.973 65.194 63.200 0.035 0.000 0.984 226 S HN 0.162 nan 8.310 nan 0.000 0.464 227 S N 1.470 117.153 115.700 -0.030 0.000 3.410 227 S HA -0.138 4.332 4.470 -0.000 0.000 0.369 227 S C 1.394 175.900 174.600 -0.157 0.000 0.961 227 S CA 0.357 58.514 58.200 -0.072 0.000 1.248 227 S CB -1.605 61.555 63.200 -0.066 0.000 0.914 227 S HN 0.631 nan 8.310 nan 0.000 0.497 228 V N 0.668 120.514 119.914 -0.114 0.000 2.233 228 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 228 V C 2.270 178.196 176.094 -0.279 0.000 1.050 228 V CA 2.543 64.768 62.300 -0.125 0.000 1.010 228 V CB -0.508 31.305 31.823 -0.016 0.000 0.637 228 V HN 0.686 nan 8.190 nan 0.000 0.444 229 L N -0.512 120.545 121.223 -0.277 0.000 2.046 229 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 229 L C 2.605 179.032 176.870 -0.739 0.000 1.077 229 L CA 1.623 56.161 54.840 -0.503 0.000 0.747 229 L CB -0.603 41.210 42.059 -0.410 0.000 0.896 229 L HN 0.331 nan 8.230 nan 0.000 0.432 230 E N -0.186 119.807 120.200 -0.346 0.000 2.106 230 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 230 E C 1.994 178.461 176.600 -0.222 0.000 0.984 230 E CA 0.783 57.097 56.400 -0.143 0.000 0.806 230 E CB -0.210 29.487 29.700 -0.005 0.000 0.750 230 E HN 0.349 nan 8.360 nan 0.000 0.458 231 N N 0.006 118.475 118.700 -0.385 0.000 2.120 231 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 231 N C 1.791 177.026 175.510 -0.458 0.000 1.024 231 N CA 1.229 53.975 53.050 -0.507 0.000 0.852 231 N CB -0.245 37.639 38.487 -1.006 0.000 1.003 231 N HN 0.260 nan 8.380 nan 0.000 0.424 232 H N 0.904 119.600 119.070 -0.624 0.000 2.353 232 H HA -0.052 4.503 4.556 -0.001 0.000 0.300 232 H C 1.833 177.055 175.328 -0.176 0.000 1.090 232 H CA 1.749 57.631 56.048 -0.276 0.000 1.327 232 H CB -0.135 29.485 29.762 -0.237 0.000 1.383 232 H HN 0.295 nan 8.280 nan 0.000 0.508 233 H N -0.020 118.924 119.070 -0.209 0.000 2.352 233 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 233 H C 2.641 177.827 175.328 -0.237 0.000 1.097 233 H CA 1.474 57.367 56.048 -0.260 0.000 1.311 233 H CB -0.604 29.052 29.762 -0.177 0.000 1.377 233 H HN 0.351 nan 8.280 nan 0.000 0.504 234 L N 0.181 121.378 121.223 -0.043 0.000 2.017 234 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 234 L C 2.878 179.783 176.870 0.057 0.000 1.073 234 L CA 1.076 55.891 54.840 -0.041 0.000 0.745 234 L CB -0.510 41.612 42.059 0.106 0.000 0.894 234 L HN 0.232 nan 8.230 nan 0.000 0.432 235 A N -0.548 122.316 122.820 0.074 0.000 1.902 235 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 235 A C 2.315 179.937 177.584 0.063 0.000 1.181 235 A CA 1.863 53.989 52.037 0.148 0.000 0.623 235 A CB -0.810 18.294 19.000 0.173 0.000 0.818 235 A HN 0.201 nan 8.150 nan 0.000 0.443 236 V N -0.129 119.713 119.914 -0.119 0.000 2.307 236 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 236 V C 2.860 178.900 176.094 -0.089 0.000 1.045 236 V CA 1.917 64.126 62.300 -0.153 0.000 1.024 236 V CB -1.535 30.106 31.823 -0.304 0.000 0.651 236 V HN 0.600 nan 8.190 nan 0.000 0.449 237 G N -0.580 108.146 108.800 -0.123 0.000 2.440 237 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 237 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 237 G C 1.445 176.417 174.900 0.121 0.000 1.154 237 G CA 1.023 46.068 45.100 -0.091 0.000 0.767 237 G HN 0.439 nan 8.290 nan 0.000 0.552 238 F N 0.894 120.973 119.950 0.214 0.000 2.163 238 F HA 0.177 4.704 4.527 -0.000 0.000 0.297 238 F C 2.671 178.567 175.800 0.160 0.000 1.094 238 F CA 1.058 59.195 58.000 0.228 0.000 1.290 238 F CB -0.301 38.796 39.000 0.162 0.000 1.017 238 F HN 0.040 nan 8.300 nan 0.000 0.483 239 K N 0.223 120.792 120.400 0.281 0.000 2.097 239 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 239 K C 1.993 178.675 176.600 0.136 0.000 1.049 239 K CA 1.105 57.492 56.287 0.167 0.000 0.933 239 K CB -0.430 32.131 32.500 0.103 0.000 0.717 239 K HN 0.271 nan 8.250 nan 0.000 0.442 240 L N 0.824 122.126 121.223 0.130 0.000 2.275 240 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 240 L C 1.968 179.010 176.870 0.287 0.000 1.119 240 L CA 0.676 55.584 54.840 0.114 0.000 0.790 240 L CB -0.346 41.689 42.059 -0.040 0.000 0.919 240 L HN 0.191 nan 8.230 nan 0.000 0.443 241 L N -0.735 120.691 121.223 0.338 0.000 2.265 241 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 241 L C 2.194 179.137 176.870 0.122 0.000 1.117 241 L CA 1.007 55.958 54.840 0.184 0.000 0.782 241 L CB -0.375 41.746 42.059 0.103 0.000 0.914 241 L HN 0.350 nan 8.230 nan 0.000 0.441 242 Q N -0.676 119.198 119.800 0.123 0.000 2.403 242 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 242 Q C 0.256 176.297 176.000 0.069 0.000 0.932 242 Q CA 0.016 55.869 55.803 0.082 0.000 0.945 242 Q CB 0.337 29.121 28.738 0.077 0.000 1.045 242 Q HN 0.376 nan 8.270 nan 0.000 0.511 243 E N 1.395 121.643 120.200 0.080 0.000 2.392 243 E HA 0.013 4.363 4.350 -0.000 0.000 0.256 243 E C -0.417 176.215 176.600 0.054 0.000 1.145 243 E CA -0.066 56.372 56.400 0.062 0.000 0.929 243 E CB 0.459 30.195 29.700 0.059 0.000 0.998 243 E HN 0.152 nan 8.360 nan 0.000 0.442 244 E N 1.404 121.629 120.200 0.042 0.000 2.585 244 E HA -0.175 4.175 4.350 -0.000 0.000 0.252 244 E C 0.083 176.702 176.600 0.032 0.000 0.981 244 E CA 0.475 56.894 56.400 0.033 0.000 0.943 244 E CB -0.194 29.521 29.700 0.026 0.000 0.923 244 E HN 0.517 nan 8.360 nan 0.000 0.486 245 N N 3.044 121.760 118.700 0.026 0.000 2.721 245 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 245 N C -0.303 175.224 175.510 0.029 0.000 1.072 245 N CA 0.255 53.316 53.050 0.018 0.000 0.710 245 N CB -0.992 37.502 38.487 0.012 0.000 0.993 245 N HN 0.444 nan 8.380 nan 0.000 0.547 246 C N -0.652 118.676 119.300 0.047 0.000 3.336 246 C HA 0.148 4.608 4.460 -0.000 0.000 0.291 246 C C 0.599 175.587 174.990 -0.004 0.000 1.363 246 C CA -0.336 58.742 59.018 0.100 0.000 1.737 246 C CB -0.347 27.512 27.740 0.199 0.000 2.274 246 C HN 0.459 nan 8.230 nan 0.000 0.663 247 D N 2.094 122.465 120.400 -0.047 0.000 2.470 247 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 247 D C 1.295 177.461 176.300 -0.223 0.000 1.196 247 D CA -0.139 53.788 54.000 -0.122 0.000 0.979 247 D CB -0.068 40.711 40.800 -0.034 0.000 1.059 247 D HN 0.606 nan 8.370 nan 0.000 0.515 248 I N -0.887 119.391 120.570 -0.486 0.000 2.916 248 I HA -0.024 4.146 4.170 -0.000 0.000 0.267 248 I C 0.459 176.263 176.117 -0.521 0.000 1.263 248 I CA 0.643 61.615 61.300 -0.545 0.000 1.471 248 I CB -0.289 37.267 38.000 -0.740 0.000 1.089 248 I HN 0.022 nan 8.210 nan 0.000 0.468 249 F N 2.107 121.961 119.950 -0.161 0.000 2.641 249 F HA 0.186 4.712 4.527 -0.000 0.000 0.302 249 F C 2.337 178.094 175.800 -0.071 0.000 1.098 249 F CA -0.512 57.402 58.000 -0.144 0.000 1.318 249 F CB -0.674 38.194 39.000 -0.220 0.000 1.035 249 F HN 0.224 nan 8.300 nan 0.000 0.551 250 Q N -0.006 119.829 119.800 0.059 0.000 2.234 250 Q HA -0.199 4.140 4.340 -0.000 0.000 0.206 250 Q C 0.656 176.694 176.000 0.063 0.000 0.980 250 Q CA 1.747 57.580 55.803 0.049 0.000 0.869 250 Q CB -0.390 28.360 28.738 0.019 0.000 0.912 250 Q HN 0.253 nan 8.270 nan 0.000 0.436 251 N N 0.033 118.785 118.700 0.087 0.000 2.230 251 N HA 0.170 4.910 4.740 -0.000 0.000 0.202 251 N C -0.631 174.953 175.510 0.122 0.000 1.119 251 N CA -0.015 53.091 53.050 0.093 0.000 0.851 251 N CB 0.384 38.926 38.487 0.092 0.000 0.990 251 N HN 0.132 nan 8.380 nan 0.000 0.497 252 L N 1.093 122.396 121.223 0.133 0.000 2.436 252 L HA 0.148 4.487 4.340 -0.000 0.000 0.265 252 L C 1.440 178.348 176.870 0.064 0.000 1.168 252 L CA -0.071 54.843 54.840 0.123 0.000 0.815 252 L CB 0.572 42.669 42.059 0.064 0.000 1.109 252 L HN 0.092 nan 8.230 nan 0.000 0.462 253 T N -1.165 113.421 114.554 0.053 0.000 2.813 253 T HA 0.143 4.493 4.350 -0.000 0.000 0.297 253 T C 1.155 175.853 174.700 -0.004 0.000 1.036 253 T CA -0.411 61.703 62.100 0.023 0.000 1.044 253 T CB 0.460 69.341 68.868 0.020 0.000 0.993 253 T HN 0.550 nan 8.240 nan 0.000 0.535 254 K N 0.391 120.784 120.400 -0.011 0.000 2.063 254 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 254 K C 2.415 178.989 176.600 -0.044 0.000 1.048 254 K CA 1.664 57.934 56.287 -0.028 0.000 0.928 254 K CB -0.196 32.289 32.500 -0.024 0.000 0.713 254 K HN 0.589 nan 8.250 nan 0.000 0.442 255 K N 1.107 121.486 120.400 -0.035 0.000 2.057 255 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 255 K C 2.155 178.721 176.600 -0.057 0.000 1.049 255 K CA 1.489 57.750 56.287 -0.044 0.000 0.931 255 K CB 0.117 32.598 32.500 -0.031 0.000 0.714 255 K HN 0.150 nan 8.250 nan 0.000 0.440 256 Q N -0.347 119.427 119.800 -0.043 0.000 2.119 256 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 256 Q C 2.106 178.023 176.000 -0.140 0.000 0.972 256 Q CA 1.439 57.207 55.803 -0.059 0.000 0.847 256 Q CB 0.025 28.764 28.738 0.002 0.000 0.903 256 Q HN 0.235 nan 8.270 nan 0.000 0.433 257 R N 0.347 120.763 120.500 -0.141 0.000 2.075 257 R HA -0.148 4.191 4.340 -0.000 0.000 0.232 257 R C 2.325 178.507 176.300 -0.198 0.000 1.126 257 R CA 1.312 57.287 56.100 -0.209 0.000 0.963 257 R CB -0.187 30.028 30.300 -0.142 0.000 0.858 257 R HN 0.303 nan 8.270 nan 0.000 0.435 258 Q N 0.348 120.064 119.800 -0.139 0.000 2.050 258 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 258 Q C 2.135 178.062 176.000 -0.123 0.000 0.980 258 Q CA 1.961 57.688 55.803 -0.126 0.000 0.840 258 Q CB -0.063 28.619 28.738 -0.093 0.000 0.898 258 Q HN 0.228 nan 8.270 nan 0.000 0.424 259 S N 0.131 115.760 115.700 -0.118 0.000 2.356 259 S HA -0.152 4.317 4.470 -0.000 0.000 0.223 259 S C 1.948 176.491 174.600 -0.096 0.000 1.032 259 S CA 1.182 59.318 58.200 -0.106 0.000 1.005 259 S CB -0.368 62.769 63.200 -0.105 0.000 0.867 259 S HN 0.511 nan 8.310 nan 0.000 0.449 260 L N 1.464 122.590 121.223 -0.161 0.000 2.046 260 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 260 L C 2.641 179.449 176.870 -0.105 0.000 1.077 260 L CA 1.919 56.641 54.840 -0.197 0.000 0.747 260 L CB -0.458 41.330 42.059 -0.451 0.000 0.896 260 L HN 0.320 nan 8.230 nan 0.000 0.432 261 R N 0.089 120.503 120.500 -0.143 0.000 2.083 261 R HA -0.270 4.070 4.340 -0.000 0.000 0.237 261 R C 2.454 178.768 176.300 0.024 0.000 1.137 261 R CA 2.204 58.248 56.100 -0.094 0.000 0.951 261 R CB -0.291 29.821 30.300 -0.313 0.000 0.851 261 R HN 0.358 nan 8.270 nan 0.000 0.434 262 K N 0.028 120.421 120.400 -0.011 0.000 2.057 262 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 262 K C 2.129 178.791 176.600 0.104 0.000 1.049 262 K CA 1.797 58.109 56.287 0.041 0.000 0.931 262 K CB -0.037 32.475 32.500 0.021 0.000 0.714 262 K HN 0.217 nan 8.250 nan 0.000 0.440 263 M N 0.249 119.914 119.600 0.107 0.000 2.117 263 M HA -0.156 4.323 4.480 -0.000 0.000 0.262 263 M C 2.131 178.514 176.300 0.138 0.000 1.065 263 M CA 1.233 56.615 55.300 0.137 0.000 1.114 263 M CB -0.083 32.592 32.600 0.126 0.000 1.361 263 M HN 0.007 nan 8.290 nan 0.000 0.408 264 V N 0.766 120.789 119.914 0.182 0.000 2.343 264 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 264 V C 2.198 178.427 176.094 0.225 0.000 1.051 264 V CA 1.736 64.180 62.300 0.240 0.000 1.036 264 V CB -0.550 31.513 31.823 0.400 0.000 0.654 264 V HN 0.412 nan 8.190 nan 0.000 0.451 265 I N 0.125 120.858 120.570 0.272 0.000 2.179 265 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 265 I C 2.298 178.492 176.117 0.128 0.000 1.088 265 I CA 1.716 63.146 61.300 0.217 0.000 1.357 265 I CB -0.510 37.606 38.000 0.193 0.000 1.051 265 I HN 0.308 nan 8.210 nan 0.000 0.409 266 D N 0.791 121.257 120.400 0.111 0.000 2.144 266 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 266 D C 2.230 178.564 176.300 0.057 0.000 0.984 266 D CA 1.377 55.423 54.000 0.076 0.000 0.834 266 D CB -0.147 40.700 40.800 0.078 0.000 0.955 266 D HN 0.359 nan 8.370 nan 0.000 0.465 267 I N 0.178 120.786 120.570 0.065 0.000 2.233 267 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 267 I C 2.368 178.511 176.117 0.044 0.000 1.093 267 I CA 0.545 61.869 61.300 0.041 0.000 1.380 267 I CB -0.077 37.945 38.000 0.036 0.000 1.067 267 I HN -0.130 nan 8.210 nan 0.000 0.413 268 V N 0.999 120.954 119.914 0.069 0.000 2.427 268 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 268 V C 2.349 178.487 176.094 0.074 0.000 1.051 268 V CA 1.455 63.806 62.300 0.085 0.000 1.048 268 V CB -0.482 31.394 31.823 0.088 0.000 0.666 268 V HN 0.371 nan 8.190 nan 0.000 0.456 269 L N 0.271 121.526 121.223 0.053 0.000 2.131 269 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 269 L C 2.580 179.457 176.870 0.010 0.000 1.092 269 L CA 1.378 56.235 54.840 0.028 0.000 0.759 269 L CB -0.648 41.426 42.059 0.024 0.000 0.903 269 L HN 0.374 nan 8.230 nan 0.000 0.435 270 A N -0.282 122.540 122.820 0.003 0.000 2.172 270 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 270 A C 2.240 179.770 177.584 -0.091 0.000 1.154 270 A CA 1.599 53.612 52.037 -0.040 0.000 0.701 270 A CB -0.724 18.258 19.000 -0.030 0.000 0.789 270 A HN 0.523 nan 8.150 nan 0.000 0.465 271 T N -2.432 112.113 114.554 -0.015 0.000 3.088 271 T HA -0.011 4.339 4.350 -0.000 0.000 0.259 271 T C 0.596 175.314 174.700 0.031 0.000 1.122 271 T CA 0.381 62.493 62.100 0.020 0.000 1.095 271 T CB -0.435 68.527 68.868 0.157 0.000 0.930 271 T HN 0.331 nan 8.240 nan 0.000 0.508 272 D N 1.421 121.829 120.400 0.012 0.000 2.451 272 D HA -0.008 4.632 4.640 -0.000 0.000 0.254 272 D C 1.171 177.473 176.300 0.003 0.000 1.204 272 D CA -0.202 53.811 54.000 0.023 0.000 0.896 272 D CB 0.668 41.471 40.800 0.005 0.000 1.136 272 D HN -0.017 nan 8.370 nan 0.000 0.499 273 M N 2.750 122.384 119.600 0.058 0.000 2.279 273 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 273 M C 2.082 178.440 176.300 0.097 0.000 1.062 273 M CA 0.899 56.254 55.300 0.092 0.000 1.099 273 M CB -1.332 31.348 32.600 0.133 0.000 1.394 273 M HN 0.550 nan 8.290 nan 0.000 0.426 274 S N -0.312 115.427 115.700 0.065 0.000 2.474 274 S HA -0.093 4.376 4.470 -0.000 0.000 0.235 274 S C 1.606 176.239 174.600 0.056 0.000 0.997 274 S CA 0.773 59.010 58.200 0.062 0.000 0.949 274 S CB -0.305 62.919 63.200 0.039 0.000 0.766 274 S HN 0.524 nan 8.310 nan 0.000 0.517 275 K N -0.245 120.173 120.400 0.030 0.000 2.404 275 K HA 0.126 4.446 4.320 -0.000 0.000 0.194 275 K C 1.586 178.187 176.600 0.002 0.000 1.023 275 K CA 0.411 56.699 56.287 0.002 0.000 1.094 275 K CB -0.132 32.347 32.500 -0.035 0.000 0.841 275 K HN 0.556 nan 8.250 nan 0.000 0.523 276 H N 1.605 120.655 119.070 -0.034 0.000 2.319 276 H HA -0.129 4.427 4.556 -0.000 0.000 0.297 276 H C 1.896 177.279 175.328 0.090 0.000 1.097 276 H CA 1.944 58.022 56.048 0.049 0.000 1.285 276 H CB 0.168 30.038 29.762 0.179 0.000 1.368 276 H HN -0.034 nan 8.280 nan 0.000 0.495 277 M N 0.339 119.907 119.600 -0.053 0.000 2.159 277 M HA -0.139 4.340 4.480 -0.000 0.000 0.263 277 M C 1.767 178.011 176.300 -0.094 0.000 1.063 277 M CA 1.127 56.368 55.300 -0.099 0.000 1.110 277 M CB -0.786 31.841 32.600 0.044 0.000 1.374 277 M HN 0.413 nan 8.290 nan 0.000 0.411 278 N N 0.426 119.096 118.700 -0.050 0.000 2.216 278 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 278 N C 1.768 177.248 175.510 -0.050 0.000 1.017 278 N CA 0.833 53.862 53.050 -0.036 0.000 0.861 278 N CB -0.409 38.069 38.487 -0.016 0.000 0.986 278 N HN 0.185 nan 8.380 nan 0.000 0.428 279 L N 0.927 122.110 121.223 -0.066 0.000 2.046 279 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 279 L C 2.043 178.882 176.870 -0.052 0.000 1.077 279 L CA 1.086 55.900 54.840 -0.045 0.000 0.747 279 L CB -0.779 41.262 42.059 -0.031 0.000 0.896 279 L HN 0.093 nan 8.230 nan 0.000 0.432 280 L N -0.594 120.548 121.223 -0.135 0.000 2.056 280 L HA -0.037 4.302 4.340 -0.000 0.000 0.207 280 L C 2.476 179.304 176.870 -0.069 0.000 1.078 280 L CA 1.990 56.752 54.840 -0.131 0.000 0.749 280 L CB -1.105 40.790 42.059 -0.273 0.000 0.901 280 L HN 0.235 nan 8.230 nan 0.000 0.433 281 A N -0.735 122.047 122.820 -0.064 0.000 1.902 281 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 281 A C 1.979 179.549 177.584 -0.023 0.000 1.181 281 A CA 1.924 53.942 52.037 -0.032 0.000 0.623 281 A CB -0.817 18.169 19.000 -0.024 0.000 0.818 281 A HN 0.515 nan 8.150 nan 0.000 0.443 282 D N -0.605 119.781 120.400 -0.023 0.000 2.144 282 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 282 D C 1.799 178.092 176.300 -0.012 0.000 0.978 282 D CA 1.016 55.007 54.000 -0.015 0.000 0.833 282 D CB -0.361 40.431 40.800 -0.013 0.000 0.961 282 D HN 0.342 nan 8.370 nan 0.000 0.470 283 L N 1.125 122.344 121.223 -0.007 0.000 2.046 283 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 283 L C 1.856 178.716 176.870 -0.016 0.000 1.077 283 L CA 1.726 56.567 54.840 0.002 0.000 0.747 283 L CB -0.210 41.865 42.059 0.027 0.000 0.896 283 L HN -0.146 nan 8.230 nan 0.000 0.432 284 K N -1.401 118.989 120.400 -0.018 0.000 2.097 284 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 284 K C 1.899 178.486 176.600 -0.023 0.000 1.049 284 K CA 1.760 58.036 56.287 -0.020 0.000 0.933 284 K CB -0.322 32.170 32.500 -0.013 0.000 0.717 284 K HN 0.361 nan 8.250 nan 0.000 0.442 285 T N 1.512 116.054 114.554 -0.020 0.000 2.788 285 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 285 T C 1.694 176.378 174.700 -0.028 0.000 1.044 285 T CA 1.161 63.248 62.100 -0.021 0.000 1.139 285 T CB -0.060 68.798 68.868 -0.016 0.000 0.867 285 T HN 0.239 nan 8.240 nan 0.000 0.454 286 M N 0.626 120.207 119.600 -0.032 0.000 2.175 286 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 286 M C 2.112 178.378 176.300 -0.058 0.000 1.063 286 M CA 1.278 56.553 55.300 -0.043 0.000 1.119 286 M CB -0.164 32.411 32.600 -0.042 0.000 1.377 286 M HN 0.067 nan 8.290 nan 0.000 0.415 287 V N 0.422 120.300 119.914 -0.061 0.000 2.343 287 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 287 V C 2.193 178.253 176.094 -0.057 0.000 1.051 287 V CA 2.140 64.398 62.300 -0.071 0.000 1.036 287 V CB -0.770 31.014 31.823 -0.065 0.000 0.654 287 V HN 0.499 nan 8.190 nan 0.000 0.451 288 E N 0.761 120.936 120.200 -0.042 0.000 2.204 288 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 288 E C 1.849 178.427 176.600 -0.037 0.000 0.989 288 E CA 1.458 57.836 56.400 -0.036 0.000 0.824 288 E CB -0.193 29.492 29.700 -0.026 0.000 0.756 288 E HN 0.737 nan 8.360 nan 0.000 0.477 289 T N -2.516 112.014 114.554 -0.039 0.000 3.174 289 T HA 0.248 4.598 4.350 -0.000 0.000 0.269 289 T C 0.476 175.148 174.700 -0.047 0.000 1.017 289 T CA -0.594 61.483 62.100 -0.038 0.000 0.899 289 T CB -0.107 68.742 68.868 -0.032 0.000 1.077 289 T HN -0.071 nan 8.240 nan 0.000 0.552 290 K N 2.156 122.522 120.400 -0.057 0.000 2.489 290 K HA 0.112 4.431 4.320 -0.000 0.000 0.278 290 K C -0.360 176.202 176.600 -0.063 0.000 1.000 290 K CA 0.301 56.547 56.287 -0.069 0.000 1.012 290 K CB 0.361 32.812 32.500 -0.082 0.000 0.903 290 K HN 0.246 nan 8.250 nan 0.000 0.485 291 K N 3.274 123.635 120.400 -0.066 0.000 2.324 291 K HA 0.354 4.673 4.320 -0.000 0.000 0.253 291 K C -0.791 175.769 176.600 -0.067 0.000 0.932 291 K CA -0.923 55.328 56.287 -0.059 0.000 0.799 291 K CB 1.992 34.461 32.500 -0.051 0.000 1.154 291 K HN 0.481 nan 8.250 nan 0.000 0.425 292 V N -1.832 118.045 119.914 -0.062 0.000 3.156 292 V HA 0.868 4.987 4.120 -0.000 0.000 0.311 292 V C -0.222 175.840 176.094 -0.054 0.000 1.208 292 V CA -0.328 61.934 62.300 -0.064 0.000 1.063 292 V CB 1.888 33.672 31.823 -0.065 0.000 1.098 292 V HN 0.965 nan 8.190 nan 0.000 0.452 298 L N 3.737 124.897 121.223 -0.104 0.000 2.453 298 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 298 L C -0.038 176.757 176.870 -0.124 0.000 1.182 298 L CA 0.048 54.816 54.840 -0.120 0.000 0.858 298 L CB 0.623 42.593 42.059 -0.148 0.000 1.120 298 L HN 0.533 nan 8.230 nan 0.000 0.474 299 L N 5.548 126.708 121.223 -0.105 0.000 2.255 299 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 299 L C -0.596 176.215 176.870 -0.098 0.000 1.046 299 L CA -0.224 54.560 54.840 -0.094 0.000 0.816 299 L CB 0.371 42.388 42.059 -0.070 0.000 1.197 299 L HN 0.573 nan 8.230 nan 0.000 0.427 300 L N 4.778 125.930 121.223 -0.117 0.000 2.637 300 L HA 0.258 4.598 4.340 -0.000 0.000 0.241 300 L C 0.229 177.055 176.870 -0.073 0.000 1.398 300 L CA -0.353 54.424 54.840 -0.104 0.000 0.895 300 L CB 0.961 42.928 42.059 -0.153 0.000 1.183 300 L HN 0.501 nan 8.230 nan 0.000 0.497 301 D N 0.080 120.453 120.400 -0.045 0.000 2.224 301 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 301 D C 0.971 177.281 176.300 0.015 0.000 0.965 301 D CA 0.892 54.881 54.000 -0.018 0.000 0.852 301 D CB 0.288 41.078 40.800 -0.016 0.000 0.947 301 D HN 0.392 nan 8.370 nan 0.000 0.494 302 N N -0.019 118.689 118.700 0.013 0.000 2.488 302 N HA -0.091 4.649 4.740 -0.000 0.000 0.274 302 N C 0.592 176.143 175.510 0.068 0.000 1.111 302 N CA -0.253 52.823 53.050 0.044 0.000 0.974 302 N CB 0.874 39.372 38.487 0.019 0.000 1.089 302 N HN -0.007 nan 8.380 nan 0.000 0.465 303 Y N 3.672 123.985 120.300 0.022 0.000 2.242 303 Y HA -0.157 4.393 4.550 -0.001 0.000 0.291 303 Y C 2.555 178.486 175.900 0.050 0.000 1.137 303 Y CA 1.846 59.971 58.100 0.042 0.000 1.181 303 Y CB -0.415 38.067 38.460 0.038 0.000 0.989 303 Y HN 0.640 nan 8.280 nan 0.000 0.527 304 S N -0.181 115.418 115.700 -0.169 0.000 2.419 304 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 304 S C 1.607 176.091 174.600 -0.193 0.000 1.016 304 S CA 1.778 59.844 58.200 -0.223 0.000 0.974 304 S CB -0.483 62.698 63.200 -0.032 0.000 0.786 304 S HN 0.621 nan 8.310 nan 0.000 0.492 305 D N 0.895 121.224 120.400 -0.119 0.000 2.162 305 D HA 0.027 4.667 4.640 -0.000 0.000 0.203 305 D C 2.310 178.576 176.300 -0.058 0.000 0.967 305 D CA 0.698 54.656 54.000 -0.071 0.000 0.840 305 D CB -0.247 40.526 40.800 -0.044 0.000 0.972 305 D HN 0.422 nan 8.370 nan 0.000 0.482 306 R N 0.162 120.615 120.500 -0.079 0.000 2.075 306 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 306 R C 2.243 178.573 176.300 0.050 0.000 1.126 306 R CA 0.533 56.680 56.100 0.078 0.000 0.963 306 R CB -0.359 30.029 30.300 0.147 0.000 0.858 306 R HN 0.157 nan 8.270 nan 0.000 0.435 307 I N 1.429 121.853 120.570 -0.243 0.000 2.315 307 I HA -0.238 3.931 4.170 -0.000 0.000 0.248 307 I C 2.457 178.532 176.117 -0.071 0.000 1.117 307 I CA 1.433 62.621 61.300 -0.187 0.000 1.404 307 I CB -0.288 37.508 38.000 -0.339 0.000 1.071 307 I HN 0.148 nan 8.210 nan 0.000 0.419 308 Q N -0.282 119.478 119.800 -0.068 0.000 2.124 308 Q HA -0.170 4.169 4.340 -0.000 0.000 0.202 308 Q C 2.207 178.240 176.000 0.055 0.000 0.977 308 Q CA 2.075 57.872 55.803 -0.010 0.000 0.850 308 Q CB 0.026 28.753 28.738 -0.019 0.000 0.901 308 Q HN 0.434 nan 8.270 nan 0.000 0.429 309 V N 1.000 120.980 119.914 0.109 0.000 2.358 309 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 309 V C 2.313 178.529 176.094 0.202 0.000 1.047 309 V CA 1.469 63.907 62.300 0.229 0.000 1.035 309 V CB -0.475 31.542 31.823 0.324 0.000 0.658 309 V HN 0.388 nan 8.190 nan 0.000 0.452 310 L N -0.646 120.621 121.223 0.074 0.000 2.083 310 L HA -0.239 4.100 4.340 -0.000 0.000 0.209 310 L C 2.669 179.511 176.870 -0.046 0.000 1.083 310 L CA 1.591 56.386 54.840 -0.075 0.000 0.752 310 L CB -0.630 41.331 42.059 -0.162 0.000 0.899 310 L HN 0.378 nan 8.230 nan 0.000 0.433 311 Q N -0.212 119.583 119.800 -0.008 0.000 2.050 311 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 311 Q C 2.062 178.067 176.000 0.007 0.000 0.980 311 Q CA 1.461 57.262 55.803 -0.003 0.000 0.840 311 Q CB -0.132 28.609 28.738 0.004 0.000 0.898 311 Q HN 0.510 nan 8.270 nan 0.000 0.424 312 N N 0.265 118.985 118.700 0.033 0.000 2.244 312 N HA -0.124 4.615 4.740 -0.000 0.000 0.183 312 N C 1.726 177.104 175.510 -0.220 0.000 1.016 312 N CA 0.863 53.926 53.050 0.021 0.000 0.866 312 N CB -0.079 38.484 38.487 0.127 0.000 0.980 312 N HN 0.288 nan 8.380 nan 0.000 0.430 313 M N 0.779 120.216 119.600 -0.273 0.000 2.067 313 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 313 M C 1.836 177.881 176.300 -0.426 0.000 1.069 313 M CA 1.398 56.329 55.300 -0.615 0.000 1.117 313 M CB 0.026 32.437 32.600 -0.314 0.000 1.334 313 M HN -0.151 nan 8.290 nan 0.000 0.407 314 V N -0.101 119.678 119.914 -0.225 0.000 2.427 314 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 314 V C 2.409 178.428 176.094 -0.125 0.000 1.051 314 V CA 2.202 64.399 62.300 -0.171 0.000 1.048 314 V CB -1.310 30.440 31.823 -0.122 0.000 0.666 314 V HN 0.609 nan 8.190 nan 0.000 0.456 315 H N -0.304 118.652 119.070 -0.189 0.000 2.353 315 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 315 H C 2.248 177.474 175.328 -0.170 0.000 1.090 315 H CA 2.032 58.006 56.048 -0.123 0.000 1.327 315 H CB -0.674 29.052 29.762 -0.061 0.000 1.383 315 H HN 0.405 nan 8.280 nan 0.000 0.508 316 C N 0.485 119.506 119.300 -0.464 0.000 2.432 316 C HA -0.022 4.438 4.460 -0.000 0.000 0.277 316 C C 3.147 178.046 174.990 -0.151 0.000 1.249 316 C CA 1.143 59.755 59.018 -0.677 0.000 1.725 316 C CB -1.375 25.522 27.740 -1.406 0.000 2.028 316 C HN 0.774 nan 8.230 nan 0.000 0.477 317 A N 0.298 123.032 122.820 -0.144 0.000 1.908 317 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 317 A C 1.846 179.383 177.584 -0.078 0.000 1.181 317 A CA 2.427 54.452 52.037 -0.020 0.000 0.627 317 A CB -0.759 18.176 19.000 -0.108 0.000 0.818 317 A HN 0.588 nan 8.150 nan 0.000 0.445 318 D N -0.395 119.951 120.400 -0.091 0.000 2.144 318 D HA -0.069 4.570 4.640 -0.000 0.000 0.199 318 D C 1.123 177.502 176.300 0.131 0.000 0.984 318 D CA 0.896 54.901 54.000 0.007 0.000 0.834 318 D CB -0.114 40.743 40.800 0.096 0.000 0.955 318 D HN 0.392 nan 8.370 nan 0.000 0.465 319 L N 0.437 121.722 121.223 0.104 0.000 2.978 319 L HA 0.207 4.547 4.340 -0.000 0.000 0.239 319 L C 1.256 178.261 176.870 0.224 0.000 1.293 319 L CA -0.018 54.913 54.840 0.152 0.000 1.085 319 L CB 0.191 42.270 42.059 0.033 0.000 1.432 319 L HN 0.027 nan 8.230 nan 0.000 0.512 320 S N -3.143 112.652 115.700 0.159 0.000 2.548 320 S HA -0.011 4.459 4.470 -0.000 0.000 0.215 320 S C 1.196 175.724 174.600 -0.120 0.000 0.976 320 S CA -0.125 58.153 58.200 0.131 0.000 0.908 320 S CB -0.227 63.087 63.200 0.189 0.000 0.781 320 S HN 0.512 nan 8.310 nan 0.000 0.519 321 N N 3.068 121.683 118.700 -0.141 0.000 2.061 321 N HA -0.070 4.669 4.740 -0.000 0.000 0.193 321 N C -1.344 173.972 175.510 -0.324 0.000 1.030 321 N CA 1.524 54.486 53.050 -0.147 0.000 0.856 321 N CB -0.990 37.507 38.487 0.017 0.000 1.023 321 N HN 0.430 nan 8.380 nan 0.000 0.424 322 P HA -0.054 nan 4.420 nan 0.000 0.234 322 P C 0.867 177.802 177.300 -0.609 0.000 1.167 322 P CA 1.126 63.476 63.100 -1.250 0.000 0.763 322 P CB -0.047 31.203 31.700 -0.749 0.000 0.835 323 T N -5.107 109.213 114.554 -0.390 0.000 3.086 323 T HA 0.151 4.500 4.350 -0.000 0.000 0.250 323 T C 0.821 175.519 174.700 -0.002 0.000 1.074 323 T CA -0.098 61.846 62.100 -0.260 0.000 0.988 323 T CB -0.234 68.324 68.868 -0.516 0.000 0.988 323 T HN -0.150 nan 8.240 nan 0.000 0.530 324 K N 2.164 122.538 120.400 -0.045 0.000 2.090 324 K HA 0.454 4.774 4.320 -0.000 0.000 0.249 324 K C -2.799 173.851 176.600 0.083 0.000 0.995 324 K CA -2.735 53.557 56.287 0.009 0.000 0.914 324 K CB 0.386 32.875 32.500 -0.019 0.000 1.057 324 K HN 0.043 nan 8.250 nan 0.000 0.462 325 P HA -0.098 nan 4.420 nan 0.000 0.264 325 P C 0.913 178.261 177.300 0.080 0.000 1.179 325 P CA -0.025 63.118 63.100 0.072 0.000 0.763 325 P CB 0.371 32.112 31.700 0.067 0.000 0.806 326 L N 3.357 124.585 121.223 0.009 0.000 2.081 326 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 326 L C 2.248 179.055 176.870 -0.106 0.000 1.080 326 L CA 1.894 56.693 54.840 -0.068 0.000 0.754 326 L CB -1.163 40.693 42.059 -0.338 0.000 0.893 326 L HN 0.447 nan 8.230 nan 0.000 0.433 327 Q N -0.572 119.164 119.800 -0.107 0.000 2.170 327 Q HA -0.200 4.140 4.340 -0.000 0.000 0.203 327 Q C 2.081 178.037 176.000 -0.073 0.000 0.976 327 Q CA 2.045 57.772 55.803 -0.126 0.000 0.858 327 Q CB -0.773 27.888 28.738 -0.128 0.000 0.907 327 Q HN 0.602 nan 8.270 nan 0.000 0.433 328 L N -0.438 120.814 121.223 0.049 0.000 2.068 328 L HA -0.096 4.244 4.340 -0.000 0.000 0.204 328 L C 2.665 179.702 176.870 0.278 0.000 1.076 328 L CA 1.149 56.084 54.840 0.159 0.000 0.753 328 L CB -0.805 41.410 42.059 0.261 0.000 0.910 328 L HN 0.100 nan 8.230 nan 0.000 0.439 329 Y N 1.632 122.050 120.300 0.197 0.000 2.114 329 Y HA -0.266 4.283 4.550 -0.000 0.000 0.282 329 Y C 2.692 178.734 175.900 0.238 0.000 1.165 329 Y CA 1.487 59.764 58.100 0.296 0.000 1.148 329 Y CB -0.473 38.117 38.460 0.217 0.000 0.972 329 Y HN 0.035 nan 8.280 nan 0.000 0.504 330 R N -0.192 120.312 120.500 0.007 0.000 2.120 330 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 330 R C 2.314 178.562 176.300 -0.086 0.000 1.123 330 R CA 1.665 57.700 56.100 -0.109 0.000 0.975 330 R CB -0.307 29.871 30.300 -0.203 0.000 0.866 330 R HN 0.539 nan 8.270 nan 0.000 0.446 331 Q N -0.760 118.933 119.800 -0.178 0.000 2.079 331 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 331 Q C 1.776 177.646 176.000 -0.217 0.000 0.974 331 Q CA 1.482 57.049 55.803 -0.392 0.000 0.840 331 Q CB -0.083 28.117 28.738 -0.895 0.000 0.898 331 Q HN 0.469 nan 8.270 nan 0.000 0.430 332 W N 0.260 121.644 121.300 0.140 0.000 2.388 332 W HA -0.143 4.517 4.660 -0.000 0.000 0.294 332 W C 2.389 179.004 176.519 0.160 0.000 1.212 332 W CA 1.011 58.512 57.345 0.260 0.000 1.271 332 W CB -0.203 29.488 29.460 0.385 0.000 1.126 332 W HN 0.081 nan 8.180 nan 0.000 0.535 333 T N 0.046 114.766 114.554 0.277 0.000 2.708 333 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 333 T C 1.074 175.745 174.700 -0.049 0.000 1.037 333 T CA 1.759 63.889 62.100 0.050 0.000 1.146 333 T CB -0.545 68.311 68.868 -0.020 0.000 0.865 333 T HN 0.019 nan 8.240 nan 0.000 0.435 334 D N 0.940 121.318 120.400 -0.037 0.000 2.133 334 D HA -0.069 4.571 4.640 -0.000 0.000 0.195 334 D C 2.397 178.643 176.300 -0.090 0.000 0.997 334 D CA 1.083 55.034 54.000 -0.081 0.000 0.840 334 D CB -0.218 40.521 40.800 -0.102 0.000 0.947 334 D HN 0.338 nan 8.370 nan 0.000 0.452 335 R N -0.228 120.264 120.500 -0.015 0.000 2.066 335 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 335 R C 2.343 178.643 176.300 -0.000 0.000 1.131 335 R CA 0.527 56.656 56.100 0.049 0.000 0.955 335 R CB -0.365 30.050 30.300 0.192 0.000 0.851 335 R HN 0.126 nan 8.270 nan 0.000 0.432 336 I N 0.602 121.127 120.570 -0.075 0.000 2.286 336 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 336 I C 1.830 177.547 176.117 -0.666 0.000 1.115 336 I CA 1.475 62.463 61.300 -0.519 0.000 1.392 336 I CB 0.013 37.461 38.000 -0.921 0.000 1.065 336 I HN 0.128 nan 8.210 nan 0.000 0.418 337 M N -0.367 118.890 119.600 -0.572 0.000 2.175 337 M HA -0.150 4.329 4.480 -0.000 0.000 0.264 337 M C 2.212 178.090 176.300 -0.703 0.000 1.063 337 M CA 1.431 56.267 55.300 -0.772 0.000 1.119 337 M CB -1.412 30.755 32.600 -0.721 0.000 1.377 337 M HN 0.277 nan 8.290 nan 0.000 0.415 338 E N 0.751 120.754 120.200 -0.329 0.000 2.077 338 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 338 E C 1.907 178.488 176.600 -0.030 0.000 0.989 338 E CA 1.777 58.112 56.400 -0.108 0.000 0.800 338 E CB -0.143 29.538 29.700 -0.033 0.000 0.746 338 E HN 0.552 nan 8.360 nan 0.000 0.452 339 E N -1.330 118.848 120.200 -0.036 0.000 2.072 339 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 339 E C 1.704 178.409 176.600 0.175 0.000 0.985 339 E CA 1.013 57.456 56.400 0.072 0.000 0.801 339 E CB -0.169 29.582 29.700 0.085 0.000 0.750 339 E HN 0.280 nan 8.360 nan 0.000 0.452 340 F N 0.055 119.905 119.950 -0.166 0.000 2.102 340 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 340 F C 2.082 177.902 175.800 0.034 0.000 1.105 340 F CA 0.875 58.800 58.000 -0.124 0.000 1.239 340 F CB -0.783 38.081 39.000 -0.227 0.000 0.991 340 F HN 0.113 nan 8.300 nan 0.000 0.474 341 F N 0.219 120.251 119.950 0.137 0.000 2.171 341 F HA -0.121 4.405 4.527 -0.001 0.000 0.300 341 F C 2.408 178.212 175.800 0.007 0.000 1.090 341 F CA 0.875 58.898 58.000 0.038 0.000 1.293 341 F CB -1.159 37.841 39.000 0.000 0.000 1.013 341 F HN -0.059 nan 8.300 nan 0.000 0.486 342 R N 0.059 120.673 120.500 0.191 0.000 2.092 342 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 342 R C 2.140 178.451 176.300 0.019 0.000 1.119 342 R CA 1.154 57.307 56.100 0.088 0.000 0.970 342 R CB -0.741 29.598 30.300 0.065 0.000 0.864 342 R HN 0.409 nan 8.270 nan 0.000 0.440 343 Q N 0.146 119.934 119.800 -0.020 0.000 2.084 343 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 343 Q C 1.970 177.942 176.000 -0.047 0.000 0.978 343 Q CA 1.789 57.491 55.803 -0.169 0.000 0.844 343 Q CB -0.242 28.352 28.738 -0.239 0.000 0.898 343 Q HN 0.386 nan 8.270 nan 0.000 0.426 344 G N 0.394 109.220 108.800 0.043 0.000 2.432 344 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 344 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 344 G C 0.896 175.837 174.900 0.068 0.000 1.135 344 G CA 0.977 46.121 45.100 0.075 0.000 0.767 344 G HN 0.373 nan 8.290 nan 0.000 0.550 345 D N 0.359 120.793 120.400 0.057 0.000 2.144 345 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 345 D C 2.677 179.018 176.300 0.069 0.000 0.978 345 D CA 0.494 54.525 54.000 0.051 0.000 0.833 345 D CB -0.172 40.652 40.800 0.041 0.000 0.961 345 D HN 0.251 nan 8.370 nan 0.000 0.470 346 R N 0.572 121.116 120.500 0.072 0.000 2.075 346 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 346 R C 2.201 178.621 176.300 0.200 0.000 1.126 346 R CA 0.984 57.160 56.100 0.126 0.000 0.963 346 R CB -0.081 30.277 30.300 0.097 0.000 0.858 346 R HN 0.296 nan 8.270 nan 0.000 0.435 347 E N 0.129 120.465 120.200 0.227 0.000 2.051 347 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 347 E C 2.099 178.766 176.600 0.112 0.000 0.991 347 E CA 0.919 57.443 56.400 0.208 0.000 0.799 347 E CB -0.057 29.760 29.700 0.195 0.000 0.748 347 E HN 0.186 nan 8.360 nan 0.000 0.449 348 R N 1.116 121.671 120.500 0.092 0.000 2.096 348 R HA -0.166 4.173 4.340 -0.000 0.000 0.235 348 R C 1.935 178.270 176.300 0.060 0.000 1.127 348 R CA 1.384 57.524 56.100 0.068 0.000 0.968 348 R CB 0.052 30.392 30.300 0.067 0.000 0.861 348 R HN 0.163 nan 8.270 nan 0.000 0.440 349 E N -0.281 119.960 120.200 0.068 0.000 2.204 349 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 349 E C 1.714 178.344 176.600 0.050 0.000 0.989 349 E CA 0.745 57.179 56.400 0.057 0.000 0.824 349 E CB 0.162 29.899 29.700 0.062 0.000 0.756 349 E HN 0.303 nan 8.360 nan 0.000 0.477 350 R N -0.767 119.767 120.500 0.058 0.000 2.310 350 R HA 0.043 4.383 4.340 -0.000 0.000 0.202 350 R C 1.058 177.370 176.300 0.020 0.000 0.933 350 R CA 0.499 56.621 56.100 0.036 0.000 1.054 350 R CB 0.527 30.847 30.300 0.034 0.000 0.985 350 R HN 0.200 nan 8.270 nan 0.000 0.489 351 G N 1.210 110.026 108.800 0.025 0.000 2.143 351 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 351 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 351 G C 0.163 175.070 174.900 0.012 0.000 0.991 351 G CA 0.230 45.340 45.100 0.016 0.000 0.689 351 G HN 0.176 nan 8.290 nan 0.000 0.522 352 M N -0.030 119.581 119.600 0.018 0.000 2.283 352 M HA 0.424 4.903 4.480 -0.000 0.000 0.314 352 M C 0.697 177.010 176.300 0.023 0.000 1.153 352 M CA -0.443 54.863 55.300 0.010 0.000 1.084 352 M CB 0.778 33.380 32.600 0.004 0.000 1.468 352 M HN 0.268 nan 8.290 nan 0.000 0.474 353 E N 1.246 121.455 120.200 0.015 0.000 2.360 353 E HA 0.217 4.566 4.350 -0.000 0.000 0.269 353 E C -1.212 175.409 176.600 0.034 0.000 1.022 353 E CA -0.302 56.111 56.400 0.021 0.000 0.887 353 E CB 0.637 30.345 29.700 0.012 0.000 0.990 353 E HN 0.418 nan 8.360 nan 0.000 0.426 354 I N 3.494 124.088 120.570 0.039 0.000 2.496 354 I HA 0.017 4.187 4.170 -0.000 0.000 0.285 354 I C 0.476 176.614 176.117 0.035 0.000 1.080 354 I CA -0.156 61.173 61.300 0.049 0.000 1.404 354 I CB 1.243 39.274 38.000 0.052 0.000 1.403 354 I HN 0.450 nan 8.210 nan 0.000 0.539 355 S N 7.129 122.844 115.700 0.026 0.000 2.584 355 S HA 0.143 4.613 4.470 -0.000 0.000 0.270 355 S C -2.165 172.428 174.600 -0.012 0.000 1.346 355 S CA -0.815 57.380 58.200 -0.009 0.000 1.018 355 S CB 0.045 63.215 63.200 -0.049 0.000 0.899 355 S HN 0.410 nan 8.310 nan 0.000 0.542 356 P HA 0.064 nan 4.420 nan 0.000 0.262 356 P C 0.239 177.557 177.300 0.031 0.000 1.182 356 P CA 0.632 63.739 63.100 0.011 0.000 0.761 356 P CB -0.028 31.674 31.700 0.003 0.000 0.795 357 M N -0.123 119.544 119.600 0.112 0.000 2.908 357 M HA -0.249 4.230 4.480 -0.000 0.000 0.191 357 M C 0.150 176.649 176.300 0.331 0.000 0.619 357 M CA 0.658 56.093 55.300 0.224 0.000 0.709 357 M CB -2.684 30.075 32.600 0.265 0.000 2.554 357 M HN 0.336 nan 8.290 nan 0.000 0.356 358 C N -0.056 119.375 119.300 0.219 0.000 3.038 358 C HA 0.215 4.675 4.460 -0.000 0.000 0.279 358 C C 0.887 176.045 174.990 0.281 0.000 1.276 358 C CA -0.216 58.968 59.018 0.276 0.000 1.697 358 C CB -0.396 27.378 27.740 0.058 0.000 2.032 358 C HN 0.436 nan 8.230 nan 0.000 0.636 359 D N 1.564 122.065 120.400 0.168 0.000 2.396 359 D HA 0.104 4.744 4.640 -0.000 0.000 0.225 359 D C 1.321 177.429 176.300 -0.320 0.000 1.121 359 D CA -0.051 53.931 54.000 -0.030 0.000 0.853 359 D CB 0.743 41.553 40.800 0.018 0.000 1.043 359 D HN 0.469 nan 8.370 nan 0.000 0.500 360 K N 3.161 123.073 120.400 -0.814 0.000 2.280 360 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 360 K C 0.582 176.738 176.600 -0.740 0.000 1.047 360 K CA 1.034 56.471 56.287 -1.416 0.000 0.942 360 K CB -0.040 31.647 32.500 -1.355 0.000 0.739 360 K HN 0.426 nan 8.250 nan 0.000 0.457 361 H N 0.079 118.987 119.070 -0.270 0.000 2.548 361 H HA 0.153 4.709 4.556 -0.000 0.000 0.265 361 H C 0.134 175.409 175.328 -0.089 0.000 0.969 361 H CA 0.283 56.244 56.048 -0.145 0.000 1.155 361 H CB 0.390 30.094 29.762 -0.097 0.000 1.394 361 H HN 0.244 nan 8.280 nan 0.000 0.570 362 N N 0.732 119.435 118.700 0.005 0.000 2.716 362 N HA 0.334 5.074 4.740 -0.000 0.000 0.245 362 N C -1.485 174.053 175.510 0.047 0.000 1.495 362 N CA 0.131 53.201 53.050 0.033 0.000 0.759 362 N CB 0.851 39.366 38.487 0.047 0.000 1.261 362 N HN 0.138 nan 8.380 nan 0.000 0.515 363 A N 0.229 123.084 122.820 0.058 0.000 2.498 363 A HA 0.692 5.011 4.320 -0.000 0.000 0.298 363 A C -0.934 176.723 177.584 0.122 0.000 1.075 363 A CA -0.621 51.497 52.037 0.136 0.000 0.714 363 A CB 1.752 20.924 19.000 0.287 0.000 1.299 363 A HN 0.157 nan 8.150 nan 0.000 0.407 364 S N 1.559 117.332 115.700 0.120 0.000 2.664 364 S HA 0.375 4.845 4.470 -0.000 0.000 0.262 364 S C 0.709 175.365 174.600 0.093 0.000 1.229 364 S CA -0.381 57.877 58.200 0.097 0.000 1.151 364 S CB 0.370 63.615 63.200 0.075 0.000 1.054 364 S HN 0.831 nan 8.310 nan 0.000 0.483 365 V N 4.769 124.744 119.914 0.101 0.000 2.332 365 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 365 V C 2.237 178.344 176.094 0.022 0.000 1.055 365 V CA 2.193 64.526 62.300 0.055 0.000 1.038 365 V CB -0.628 31.240 31.823 0.075 0.000 0.651 365 V HN 0.719 nan 8.190 nan 0.000 0.450 366 E N 0.050 120.303 120.200 0.089 0.000 2.047 366 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 366 E C 2.272 178.912 176.600 0.067 0.000 0.987 366 E CA 0.987 57.468 56.400 0.136 0.000 0.799 366 E CB -0.279 29.526 29.700 0.176 0.000 0.752 366 E HN 0.491 nan 8.360 nan 0.000 0.449 367 K N 0.329 120.770 120.400 0.069 0.000 2.097 367 K HA -0.049 4.270 4.320 -0.000 0.000 0.206 367 K C 2.276 178.923 176.600 0.079 0.000 1.049 367 K CA 1.272 57.603 56.287 0.075 0.000 0.933 367 K CB -0.128 32.416 32.500 0.074 0.000 0.717 367 K HN -0.010 nan 8.250 nan 0.000 0.442 368 S N 1.000 116.734 115.700 0.056 0.000 2.383 368 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 368 S C 1.870 176.508 174.600 0.065 0.000 1.026 368 S CA 0.923 59.159 58.200 0.061 0.000 0.981 368 S CB -0.021 63.196 63.200 0.029 0.000 0.818 368 S HN 0.259 nan 8.310 nan 0.000 0.472 369 Q N 0.743 120.521 119.800 -0.036 0.000 2.079 369 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 369 Q C 2.431 178.493 176.000 0.102 0.000 0.974 369 Q CA 0.915 56.695 55.803 -0.039 0.000 0.840 369 Q CB -0.747 27.657 28.738 -0.557 0.000 0.898 369 Q HN 0.418 nan 8.270 nan 0.000 0.430 370 V N 0.400 120.361 119.914 0.078 0.000 2.343 370 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 370 V C 2.307 178.491 176.094 0.149 0.000 1.051 370 V CA 1.948 64.321 62.300 0.122 0.000 1.036 370 V CB -1.168 30.721 31.823 0.110 0.000 0.654 370 V HN 0.428 nan 8.190 nan 0.000 0.451 371 G N -0.881 108.042 108.800 0.205 0.000 2.418 371 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 371 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 371 G C 1.535 176.676 174.900 0.402 0.000 1.158 371 G CA 0.900 46.201 45.100 0.335 0.000 0.771 371 G HN 0.460 nan 8.290 nan 0.000 0.545 372 F N 1.520 121.559 119.950 0.150 0.000 2.134 372 F HA 0.026 4.552 4.527 -0.001 0.000 0.299 372 F C 2.411 178.284 175.800 0.122 0.000 1.097 372 F CA 0.839 58.912 58.000 0.123 0.000 1.264 372 F CB -0.288 38.751 39.000 0.064 0.000 1.001 372 F HN 0.115 nan 8.300 nan 0.000 0.479 373 I N -0.046 120.547 120.570 0.037 0.000 2.202 373 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 373 I C 2.058 178.167 176.117 -0.013 0.000 1.091 373 I CA 1.496 62.755 61.300 -0.070 0.000 1.368 373 I CB -0.591 37.426 38.000 0.029 0.000 1.058 373 I HN 0.011 nan 8.210 nan 0.000 0.410 374 D N 0.172 120.562 120.400 -0.017 0.000 2.117 374 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 374 D C 1.977 178.165 176.300 -0.186 0.000 0.987 374 D CA 1.772 55.679 54.000 -0.154 0.000 0.829 374 D CB -0.216 40.393 40.800 -0.318 0.000 0.961 374 D HN 0.412 nan 8.370 nan 0.000 0.460 375 Y N -0.720 119.625 120.300 0.076 0.000 2.503 375 Y HA 0.110 4.659 4.550 -0.000 0.000 0.278 375 Y C 1.968 177.924 175.900 0.093 0.000 1.111 375 Y CA 0.087 58.244 58.100 0.095 0.000 1.270 375 Y CB 0.642 39.166 38.460 0.108 0.000 1.063 375 Y HN -0.072 nan 8.280 nan 0.000 0.548 376 I N -2.366 118.283 120.570 0.132 0.000 3.650 376 I HA -0.015 4.154 4.170 -0.000 0.000 0.261 376 I C 1.885 177.944 176.117 -0.097 0.000 1.154 376 I CA 0.538 61.823 61.300 -0.024 0.000 1.418 376 I CB -0.879 37.025 38.000 -0.161 0.000 1.539 376 I HN -0.125 nan 8.210 nan 0.000 0.449 377 V N 1.366 121.115 119.914 -0.275 0.000 2.323 377 V HA -0.217 3.902 4.120 -0.000 0.000 0.244 377 V C 2.552 178.701 176.094 0.090 0.000 1.041 377 V CA 1.896 64.090 62.300 -0.177 0.000 1.025 377 V CB -0.969 30.604 31.823 -0.416 0.000 0.656 377 V HN 0.460 nan 8.190 nan 0.000 0.451 378 H N 0.846 119.911 119.070 -0.008 0.000 2.326 378 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 378 H C -0.022 175.363 175.328 0.094 0.000 1.081 378 H CA 2.055 58.138 56.048 0.058 0.000 1.334 378 H CB -0.847 28.921 29.762 0.010 0.000 1.385 378 H HN 0.321 nan 8.280 nan 0.000 0.504 379 P HA -0.163 nan 4.420 nan 0.000 0.216 379 P C 1.896 179.224 177.300 0.046 0.000 1.153 379 P CA 0.931 64.085 63.100 0.090 0.000 0.858 379 P CB -0.160 31.628 31.700 0.147 0.000 0.789 380 L N -1.787 119.480 121.223 0.073 0.000 2.005 380 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 380 L C 2.090 178.910 176.870 -0.084 0.000 1.072 380 L CA 1.778 56.613 54.840 -0.008 0.000 0.744 380 L CB -1.481 40.555 42.059 -0.039 0.000 0.895 380 L HN -0.054 nan 8.230 nan 0.000 0.433 381 W N 0.317 121.566 121.300 -0.085 0.000 2.402 381 W HA -0.109 4.550 4.660 -0.000 0.000 0.286 381 W C 2.659 179.121 176.519 -0.094 0.000 1.221 381 W CA 1.421 58.721 57.345 -0.074 0.000 1.257 381 W CB -0.056 29.331 29.460 -0.123 0.000 1.120 381 W HN 0.320 nan 8.180 nan 0.000 0.551 382 E N -0.529 119.645 120.200 -0.043 0.000 2.150 382 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 382 E C 1.780 178.370 176.600 -0.016 0.000 0.985 382 E CA 1.743 58.074 56.400 -0.115 0.000 0.814 382 E CB -0.047 29.493 29.700 -0.266 0.000 0.752 382 E HN 0.083 nan 8.360 nan 0.000 0.466 383 T N 0.582 115.135 114.554 -0.002 0.000 2.812 383 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 383 T C 1.214 175.915 174.700 0.002 0.000 1.042 383 T CA 0.914 63.013 62.100 -0.001 0.000 1.140 383 T CB -0.401 68.467 68.868 0.000 0.000 0.870 383 T HN 0.423 nan 8.240 nan 0.000 0.445 384 W N 2.206 123.413 121.300 -0.155 0.000 2.355 384 W HA -0.135 4.525 4.660 -0.001 0.000 0.309 384 W C 2.478 178.944 176.519 -0.088 0.000 1.206 384 W CA 1.315 58.549 57.345 -0.185 0.000 1.284 384 W CB -0.492 28.722 29.460 -0.410 0.000 1.145 384 W HN 0.293 nan 8.180 nan 0.000 0.502 385 A N 0.643 123.499 122.820 0.060 0.000 1.940 385 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 385 A C 1.667 179.197 177.584 -0.090 0.000 1.176 385 A CA 2.179 54.209 52.037 -0.011 0.000 0.631 385 A CB -1.029 17.995 19.000 0.041 0.000 0.814 385 A HN 0.243 nan 8.150 nan 0.000 0.446 386 D N -0.629 119.737 120.400 -0.057 0.000 2.144 386 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 386 D C 1.834 178.075 176.300 -0.098 0.000 0.978 386 D CA 1.114 55.105 54.000 -0.015 0.000 0.833 386 D CB -0.325 40.466 40.800 -0.014 0.000 0.961 386 D HN 0.361 nan 8.370 nan 0.000 0.470 387 L N 0.689 121.770 121.223 -0.237 0.000 2.046 387 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 387 L C 1.793 178.460 176.870 -0.338 0.000 1.077 387 L CA 1.306 55.949 54.840 -0.328 0.000 0.747 387 L CB -0.099 41.650 42.059 -0.517 0.000 0.896 387 L HN 0.045 nan 8.230 nan 0.000 0.432 388 V N -3.183 116.489 119.914 -0.404 0.000 3.271 388 V HA 0.208 4.328 4.120 -0.000 0.000 0.327 388 V C 0.873 176.901 176.094 -0.110 0.000 1.389 388 V CA -0.709 61.419 62.300 -0.287 0.000 1.156 388 V CB -1.428 30.169 31.823 -0.377 0.000 1.103 388 V HN 0.357 nan 8.190 nan 0.000 0.453 389 H N 4.375 123.349 119.070 -0.160 0.000 3.140 389 H HA 0.151 4.707 4.556 -0.000 0.000 0.316 389 H C -1.788 173.493 175.328 -0.079 0.000 0.986 389 H CA -0.315 55.674 56.048 -0.099 0.000 1.397 389 H CB 1.776 31.487 29.762 -0.085 0.000 1.377 389 H HN 0.382 nan 8.280 nan 0.000 0.585 390 P HA 0.126 nan 4.420 nan 0.000 0.266 390 P C 0.221 177.427 177.300 -0.158 0.000 1.561 390 P CA -0.245 62.709 63.100 -0.243 0.000 1.089 390 P CB 0.492 32.112 31.700 -0.132 0.000 1.534 391 D N 1.688 122.034 120.400 -0.090 0.000 2.133 391 D HA -0.138 4.501 4.640 -0.000 0.000 0.195 391 D C 1.632 177.886 176.300 -0.076 0.000 0.997 391 D CA 1.602 55.563 54.000 -0.065 0.000 0.840 391 D CB -0.457 40.320 40.800 -0.038 0.000 0.947 391 D HN 0.241 nan 8.370 nan 0.000 0.452 392 A N 0.161 122.939 122.820 -0.070 0.000 2.370 392 A HA 0.075 4.395 4.320 -0.000 0.000 0.238 392 A C 1.751 179.273 177.584 -0.102 0.000 1.289 392 A CA -0.010 51.997 52.037 -0.050 0.000 0.885 392 A CB 0.005 19.094 19.000 0.149 0.000 0.961 392 A HN -0.027 nan 8.150 nan 0.000 0.499 393 Q N 0.921 120.640 119.800 -0.135 0.000 2.084 393 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 393 Q C 0.998 176.934 176.000 -0.107 0.000 0.978 393 Q CA 2.306 58.029 55.803 -0.132 0.000 0.844 393 Q CB -0.151 28.498 28.738 -0.148 0.000 0.898 393 Q HN 0.599 nan 8.270 nan 0.000 0.426 394 D N -0.503 119.829 120.400 -0.115 0.000 2.178 394 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 394 D C 1.823 178.037 176.300 -0.144 0.000 0.974 394 D CA 0.954 54.894 54.000 -0.101 0.000 0.841 394 D CB -0.067 40.682 40.800 -0.084 0.000 0.953 394 D HN 0.373 nan 8.370 nan 0.000 0.478 395 I N 0.299 120.716 120.570 -0.255 0.000 2.252 395 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 395 I C 2.291 178.237 176.117 -0.285 0.000 1.102 395 I CA 0.467 61.528 61.300 -0.399 0.000 1.385 395 I CB -0.049 37.501 38.000 -0.750 0.000 1.064 395 I HN -0.010 nan 8.210 nan 0.000 0.414 396 L N 0.769 121.887 121.223 -0.175 0.000 2.093 396 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 396 L C 1.897 178.751 176.870 -0.027 0.000 1.085 396 L CA 1.936 56.727 54.840 -0.082 0.000 0.755 396 L CB -0.700 41.346 42.059 -0.022 0.000 0.904 396 L HN 0.159 nan 8.230 nan 0.000 0.435 397 D N -1.244 119.134 120.400 -0.036 0.000 2.117 397 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 397 D C 2.054 178.356 176.300 0.003 0.000 0.987 397 D CA 1.777 55.774 54.000 -0.004 0.000 0.829 397 D CB -0.201 40.591 40.800 -0.013 0.000 0.961 397 D HN 0.338 nan 8.370 nan 0.000 0.460 398 T N 1.215 115.756 114.554 -0.022 0.000 2.777 398 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 398 T C 1.906 176.609 174.700 0.005 0.000 1.040 398 T CA 0.457 62.558 62.100 0.001 0.000 1.141 398 T CB -0.329 68.543 68.868 0.005 0.000 0.868 398 T HN 0.032 nan 8.240 nan 0.000 0.444 399 L N 1.596 122.790 121.223 -0.049 0.000 2.012 399 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 399 L C 2.247 179.151 176.870 0.057 0.000 1.073 399 L CA 1.862 56.676 54.840 -0.044 0.000 0.748 399 L CB -0.721 41.280 42.059 -0.097 0.000 0.891 399 L HN 0.273 nan 8.230 nan 0.000 0.431 400 E N -0.723 119.521 120.200 0.074 0.000 2.077 400 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 400 E C 1.808 178.458 176.600 0.083 0.000 0.989 400 E CA 1.264 57.703 56.400 0.066 0.000 0.800 400 E CB -0.158 29.579 29.700 0.063 0.000 0.746 400 E HN 0.562 nan 8.360 nan 0.000 0.452 401 D N 0.478 120.931 120.400 0.088 0.000 2.144 401 D HA -0.116 4.523 4.640 -0.000 0.000 0.199 401 D C 1.605 178.021 176.300 0.192 0.000 0.984 401 D CA 0.763 54.832 54.000 0.115 0.000 0.834 401 D CB -0.277 40.574 40.800 0.085 0.000 0.955 401 D HN 0.084 nan 8.370 nan 0.000 0.465 402 N N 0.554 119.383 118.700 0.214 0.000 2.188 402 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 402 N C 1.763 177.568 175.510 0.493 0.000 1.018 402 N CA 0.360 53.635 53.050 0.375 0.000 0.858 402 N CB -0.169 38.575 38.487 0.429 0.000 0.989 402 N HN 0.144 nan 8.380 nan 0.000 0.426 403 R N 1.572 122.269 120.500 0.327 0.000 2.073 403 R HA -0.085 4.254 4.340 -0.000 0.000 0.234 403 R C 1.239 177.688 176.300 0.248 0.000 1.134 403 R CA 1.193 57.459 56.100 0.277 0.000 0.952 403 R CB -0.063 30.309 30.300 0.120 0.000 0.850 403 R HN 0.186 nan 8.270 nan 0.000 0.433 404 E N -0.573 119.741 120.200 0.191 0.000 2.110 404 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 404 E C 1.621 178.321 176.600 0.166 0.000 0.988 404 E CA 1.027 57.511 56.400 0.140 0.000 0.804 404 E CB -0.493 29.271 29.700 0.108 0.000 0.745 404 E HN 0.453 nan 8.360 nan 0.000 0.458 405 W N 0.648 121.990 121.300 0.069 0.000 2.354 405 W HA -0.240 4.419 4.660 -0.001 0.000 0.315 405 W C 2.038 178.551 176.519 -0.010 0.000 1.206 405 W CA 1.504 58.850 57.345 0.003 0.000 1.290 405 W CB -0.662 28.772 29.460 -0.043 0.000 1.152 405 W HN 0.032 nan 8.180 nan 0.000 0.489 406 Y N 0.690 121.132 120.300 0.236 0.000 2.165 406 Y HA -0.315 4.234 4.550 -0.000 0.000 0.286 406 Y C 2.712 178.541 175.900 -0.118 0.000 1.155 406 Y CA 2.423 60.531 58.100 0.013 0.000 1.164 406 Y CB -1.179 37.407 38.460 0.210 0.000 0.978 406 Y HN 0.080 nan 8.280 nan 0.000 0.513 407 Q N 0.393 120.261 119.800 0.114 0.000 2.084 407 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 407 Q C 2.317 178.279 176.000 -0.063 0.000 0.978 407 Q CA 2.186 58.010 55.803 0.036 0.000 0.844 407 Q CB -0.525 28.241 28.738 0.047 0.000 0.898 407 Q HN 0.431 nan 8.270 nan 0.000 0.426 408 S N -1.266 114.351 115.700 -0.139 0.000 2.442 408 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 408 S C 1.844 176.286 174.600 -0.262 0.000 1.007 408 S CA 1.348 59.434 58.200 -0.189 0.000 0.965 408 S CB -0.926 62.149 63.200 -0.208 0.000 0.773 408 S HN 0.606 nan 8.310 nan 0.000 0.504 409 T N -0.492 113.841 114.554 -0.369 0.000 3.088 409 T HA 0.265 4.615 4.350 -0.000 0.000 0.259 409 T C 1.641 176.242 174.700 -0.164 0.000 1.122 409 T CA 0.399 62.294 62.100 -0.343 0.000 1.095 409 T CB -0.629 67.936 68.868 -0.504 0.000 0.930 409 T HN 0.467 nan 8.240 nan 0.000 0.508 410 I N 1.542 122.050 120.570 -0.103 0.000 2.233 410 I HA 0.101 4.271 4.170 -0.000 0.000 0.243 410 I C -0.785 175.309 176.117 -0.038 0.000 1.093 410 I CA -0.118 61.156 61.300 -0.043 0.000 1.380 410 I CB -1.447 36.548 38.000 -0.007 0.000 1.067 410 I HN 0.292 nan 8.210 nan 0.000 0.413 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 411 P CB 0.000 31.681 31.700 -0.031 0.000 0.726