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 1xgu_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDFWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.058 0.000 1.382 1 E CA 0.000 56.427 56.400 0.044 0.000 0.976 1 E CB 0.000 29.725 29.700 0.042 0.000 0.812 2 V N 1.072 121.033 119.914 0.078 0.000 2.583 2 V HA 0.361 4.482 4.120 0.000 0.000 0.287 2 V C -0.940 175.213 176.094 0.098 0.000 1.051 2 V CA 0.402 62.764 62.300 0.104 0.000 1.010 2 V CB 1.104 33.028 31.823 0.169 0.000 0.988 2 V HN 0.667 nan 8.190 nan 0.000 0.478 3 Q N 5.106 124.952 119.800 0.076 0.000 2.389 3 Q HA 0.575 4.915 4.340 0.000 0.000 0.277 3 Q C -1.855 174.163 176.000 0.031 0.000 1.082 3 Q CA -0.891 54.950 55.803 0.063 0.000 0.810 3 Q CB 2.530 31.295 28.738 0.044 0.000 1.374 3 Q HN 0.558 nan 8.270 nan 0.000 0.422 4 L N 1.711 122.955 121.223 0.035 0.000 2.342 4 L HA 0.526 4.867 4.340 0.000 0.000 0.271 4 L C -0.854 176.004 176.870 -0.020 0.000 1.008 4 L CA -0.411 54.413 54.840 -0.027 0.000 0.818 4 L CB 1.826 43.877 42.059 -0.013 0.000 1.296 4 L HN 0.571 nan 8.230 nan 0.000 0.427 5 Q N 1.197 120.954 119.800 -0.071 0.000 2.263 5 Q HA 0.502 4.843 4.340 0.000 0.000 0.262 5 Q C -1.529 174.439 176.000 -0.053 0.000 0.984 5 Q CA -0.455 55.327 55.803 -0.035 0.000 0.813 5 Q CB 1.673 30.396 28.738 -0.024 0.000 1.299 5 Q HN 0.541 nan 8.270 nan 0.000 0.428 6 E N 1.062 121.263 120.200 0.001 0.000 2.277 6 E HA 0.769 5.119 4.350 0.000 0.000 0.274 6 E C -0.942 175.683 176.600 0.042 0.000 1.022 6 E CA -0.284 56.146 56.400 0.050 0.000 0.853 6 E CB 1.537 31.317 29.700 0.133 0.000 1.086 6 E HN 0.595 nan 8.360 nan 0.000 0.397 7 S N 0.282 116.013 115.700 0.050 0.000 2.537 7 S HA 0.892 5.363 4.470 0.000 0.000 0.271 7 S C -0.274 174.335 174.600 0.014 0.000 1.148 7 S CA -0.459 57.755 58.200 0.023 0.000 0.868 7 S CB 1.771 64.980 63.200 0.015 0.000 1.115 7 S HN 0.905 nan 8.310 nan 0.000 0.461 8 G N 0.733 109.526 108.800 -0.012 0.000 2.352 8 G HA2 0.477 4.437 3.960 0.000 0.000 0.302 8 G HA3 0.477 4.437 3.960 0.000 0.000 0.302 8 G C -3.526 171.343 174.900 -0.050 0.000 1.370 8 G CA -0.808 44.271 45.100 -0.035 0.000 0.918 8 G HN 0.740 nan 8.290 nan 0.000 0.610 9 P HA 0.169 nan 4.420 nan 0.000 0.261 9 P C 1.002 178.267 177.300 -0.059 0.000 1.173 9 P CA 0.610 63.679 63.100 -0.052 0.000 0.760 9 P CB 0.858 32.526 31.700 -0.054 0.000 0.783 10 S N 2.168 117.845 115.700 -0.038 0.000 2.558 10 S HA 0.133 4.603 4.470 0.000 0.000 0.217 10 S C 0.350 174.947 174.600 -0.006 0.000 0.975 10 S CA -0.072 58.109 58.200 -0.032 0.000 0.912 10 S CB -0.145 63.035 63.200 -0.033 0.000 0.776 10 S HN 0.331 nan 8.310 nan 0.000 0.526 11 L N 1.621 122.849 121.223 0.008 0.000 2.409 11 L HA 0.716 5.056 4.340 0.000 0.000 0.272 11 L C -1.439 175.455 176.870 0.040 0.000 0.980 11 L CA -0.697 54.178 54.840 0.059 0.000 0.826 11 L CB 2.130 44.253 42.059 0.107 0.000 1.268 11 L HN 0.014 nan 8.230 nan 0.000 0.407 12 V N 4.514 124.455 119.914 0.044 0.000 2.656 12 V HA 0.515 4.635 4.120 0.000 0.000 0.307 12 V C -0.262 175.852 176.094 0.032 0.000 1.051 12 V CA -0.940 61.368 62.300 0.015 0.000 0.893 12 V CB 2.020 33.829 31.823 -0.023 0.000 0.999 12 V HN 0.680 nan 8.190 nan 0.000 0.426 13 K N 4.410 124.820 120.400 0.016 0.000 2.185 13 K HA 0.418 4.738 4.320 0.000 0.000 0.271 13 K C -2.625 173.975 176.600 -0.001 0.000 1.013 13 K CA -1.555 54.737 56.287 0.008 0.000 0.943 13 K CB 0.576 33.075 32.500 -0.002 0.000 0.998 13 K HN 0.366 nan 8.250 nan 0.000 0.468 14 P HA -0.171 nan 4.420 nan 0.000 0.265 14 P C 0.184 177.478 177.300 -0.011 0.000 1.187 14 P CA 0.857 63.953 63.100 -0.006 0.000 0.766 14 P CB 0.625 32.317 31.700 -0.013 0.000 0.820 15 S N -0.396 115.298 115.700 -0.009 0.000 2.524 15 S HA -0.206 4.264 4.470 0.000 0.000 0.254 15 S C 0.566 175.156 174.600 -0.018 0.000 1.258 15 S CA 0.872 59.064 58.200 -0.013 0.000 1.448 15 S CB -1.706 61.485 63.200 -0.015 0.000 1.806 15 S HN 0.477 nan 8.310 nan 0.000 0.630 16 Q N 1.492 121.281 119.800 -0.019 0.000 2.173 16 Q HA 0.634 4.974 4.340 0.000 0.000 0.186 16 Q C 0.038 176.016 176.000 -0.037 0.000 1.018 16 Q CA 0.215 56.002 55.803 -0.027 0.000 1.064 16 Q CB 0.381 29.104 28.738 -0.025 0.000 1.130 16 Q HN 0.521 nan 8.270 nan 0.000 0.553 17 T N 1.240 115.764 114.554 -0.050 0.000 2.824 17 T HA 0.497 4.847 4.350 0.000 0.000 0.280 17 T C -0.314 174.330 174.700 -0.093 0.000 0.995 17 T CA -0.543 61.515 62.100 -0.070 0.000 1.009 17 T CB 0.550 69.374 68.868 -0.074 0.000 0.955 17 T HN 0.326 nan 8.240 nan 0.000 0.452 18 L N 2.896 124.043 121.223 -0.126 0.000 2.275 18 L HA 0.632 4.972 4.340 0.000 0.000 0.288 18 L C -0.555 176.179 176.870 -0.227 0.000 1.046 18 L CA -0.129 54.598 54.840 -0.188 0.000 0.805 18 L CB 0.816 42.727 42.059 -0.247 0.000 1.193 18 L HN 0.575 nan 8.230 nan 0.000 0.426 19 S N 6.172 121.741 115.700 -0.218 0.000 2.532 19 S HA 0.687 5.157 4.470 0.000 0.000 0.299 19 S C -0.743 173.724 174.600 -0.221 0.000 1.105 19 S CA -0.568 57.507 58.200 -0.209 0.000 1.018 19 S CB 1.701 64.819 63.200 -0.138 0.000 1.021 19 S HN 0.525 nan 8.310 nan 0.000 0.483 20 L N 1.935 122.995 121.223 -0.271 0.000 2.388 20 L HA 0.655 4.995 4.340 0.000 0.000 0.264 20 L C -0.457 176.431 176.870 0.030 0.000 0.998 20 L CA -0.611 54.108 54.840 -0.202 0.000 0.817 20 L CB 2.609 44.416 42.059 -0.420 0.000 1.338 20 L HN 0.514 nan 8.230 nan 0.000 0.414 21 T N 0.429 115.081 114.554 0.164 0.000 2.829 21 T HA 0.304 4.654 4.350 0.000 0.000 0.280 21 T C -1.102 173.634 174.700 0.061 0.000 0.999 21 T CA -0.331 61.883 62.100 0.189 0.000 0.983 21 T CB 1.604 70.588 68.868 0.194 0.000 0.968 21 T HN 0.576 nan 8.240 nan 0.000 0.446 22 c N 3.566 122.010 118.600 -0.261 0.000 2.293 22 c HA 0.649 5.219 4.570 0.000 0.000 0.323 22 c C 0.213 174.014 174.090 -0.482 0.000 1.240 22 c CA -0.471 55.543 56.329 -0.526 0.000 1.497 22 c CB -0.814 40.892 42.510 -1.339 0.000 2.171 22 c HN 0.888 nan 8.230 nan 0.000 0.465 23 S N 4.183 119.716 115.700 -0.278 0.000 2.475 23 S HA 0.485 4.955 4.470 0.000 0.000 0.281 23 S C -0.222 174.249 174.600 -0.215 0.000 1.198 23 S CA -0.431 57.642 58.200 -0.211 0.000 1.063 23 S CB 1.151 64.284 63.200 -0.111 0.000 0.972 23 S HN 0.669 nan 8.310 nan 0.000 0.486 24 V N 4.151 123.923 119.914 -0.237 0.000 2.427 24 V HA 0.629 4.749 4.120 0.000 0.000 0.286 24 V C 0.465 176.494 176.094 -0.109 0.000 1.034 24 V CA -0.613 61.546 62.300 -0.235 0.000 0.893 24 V CB 1.343 32.913 31.823 -0.421 0.000 0.982 24 V HN 1.004 nan 8.190 nan 0.000 0.452 25 T N 0.492 115.015 114.554 -0.051 0.000 2.900 25 T HA 0.724 5.074 4.350 0.000 0.000 0.295 25 T C 0.702 175.417 174.700 0.024 0.000 1.044 25 T CA 0.126 62.220 62.100 -0.011 0.000 0.995 25 T CB 1.862 70.725 68.868 -0.007 0.000 1.072 25 T HN 1.580 nan 8.240 nan 0.000 0.473 26 G N 1.310 110.129 108.800 0.031 0.000 2.258 26 G HA2 -0.133 3.827 3.960 0.000 0.000 0.233 26 G HA3 -0.133 3.827 3.960 0.000 0.000 0.233 26 G C -0.217 174.721 174.900 0.063 0.000 1.006 26 G CA 0.466 45.594 45.100 0.046 0.000 0.620 26 G HN 1.134 nan 8.290 nan 0.000 0.511 27 D N -1.025 119.423 120.400 0.080 0.000 2.639 27 D HA 0.590 5.230 4.640 0.000 0.000 0.271 27 D C -0.171 176.198 176.300 0.115 0.000 1.254 27 D CA 0.504 54.570 54.000 0.110 0.000 0.810 27 D CB 1.176 42.075 40.800 0.165 0.000 1.351 27 D HN 0.348 nan 8.370 nan 0.000 0.427 28 S N 0.167 115.948 115.700 0.136 0.000 2.584 28 S HA 0.197 4.667 4.470 0.000 0.000 0.273 28 S C 1.010 175.745 174.600 0.224 0.000 1.311 28 S CA -0.463 57.816 58.200 0.133 0.000 1.034 28 S CB 1.274 64.544 63.200 0.117 0.000 0.939 28 S HN 0.383 nan 8.310 nan 0.000 0.513 29 V N 4.208 124.205 119.914 0.139 0.000 2.970 29 V HA -0.018 4.102 4.120 0.000 0.000 0.260 29 V C 1.938 178.281 176.094 0.415 0.000 1.100 29 V CA 2.255 64.643 62.300 0.146 0.000 1.122 29 V CB -0.791 30.986 31.823 -0.076 0.000 0.721 29 V HN 1.071 nan 8.190 nan 0.000 0.483 30 T N -3.752 110.971 114.554 0.281 0.000 3.163 30 T HA 0.151 4.501 4.350 0.000 0.000 0.252 30 T C 0.951 175.795 174.700 0.240 0.000 1.056 30 T CA 0.578 62.833 62.100 0.257 0.000 0.947 30 T CB 0.152 69.123 68.868 0.171 0.000 1.016 30 T HN 0.341 nan 8.240 nan 0.000 0.554 31 S N 1.853 117.708 115.700 0.257 0.000 2.526 31 S HA 0.442 4.912 4.470 0.000 0.000 0.245 31 S C -0.717 173.902 174.600 0.031 0.000 1.103 31 S CA -0.636 57.646 58.200 0.136 0.000 1.095 31 S CB -0.020 63.248 63.200 0.113 0.000 0.826 31 S HN 0.613 nan 8.310 nan 0.000 0.468 32 D N -0.206 120.177 120.400 -0.028 0.000 2.993 32 D HA 0.179 4.819 4.640 0.000 0.000 0.284 32 D C -1.483 174.552 176.300 -0.442 0.000 1.172 32 D CA -0.495 53.250 54.000 -0.424 0.000 0.729 32 D CB 0.485 40.786 40.800 -0.831 0.000 1.270 32 D HN 0.121 nan 8.370 nan 0.000 0.436 33 F N 0.548 120.028 119.950 -0.784 0.000 2.379 33 F HA 0.584 5.111 4.527 0.000 0.000 0.332 33 F C 0.043 175.351 175.800 -0.820 0.000 1.096 33 F CA -0.744 56.914 58.000 -0.570 0.000 1.105 33 F CB 1.252 39.969 39.000 -0.472 0.000 1.189 33 F HN 0.119 nan 8.300 nan 0.000 0.515 34 W N 0.793 122.108 121.300 0.025 0.000 2.844 34 W HA 0.551 5.211 4.660 0.000 0.000 0.340 34 W C -0.703 175.758 176.519 -0.097 0.000 1.093 34 W CA -0.595 56.564 57.345 -0.310 0.000 1.212 34 W CB 1.987 30.698 29.460 -1.249 0.000 1.422 34 W HN 0.434 nan 8.180 nan 0.000 0.515 35 S N 0.087 115.889 115.700 0.170 0.000 2.685 35 S HA 0.739 5.209 4.470 0.000 0.000 0.282 35 S C -1.869 172.713 174.600 -0.029 0.000 1.159 35 S CA -1.038 57.295 58.200 0.222 0.000 0.833 35 S CB 1.556 64.915 63.200 0.265 0.000 1.151 35 S HN 0.462 nan 8.310 nan 0.000 0.485 36 W N 0.339 121.739 121.300 0.166 0.000 2.656 36 W HA 0.754 5.414 4.660 0.000 0.000 0.327 36 W C -0.844 175.625 176.519 -0.083 0.000 1.041 36 W CA -0.570 56.838 57.345 0.104 0.000 1.229 36 W CB 1.485 31.072 29.460 0.212 0.000 1.397 36 W HN 0.571 nan 8.180 nan 0.000 0.479 37 I N 4.332 124.994 120.570 0.153 0.000 2.545 37 I HA 0.520 4.690 4.170 0.000 0.000 0.292 37 I C -0.175 176.032 176.117 0.151 0.000 1.040 37 I CA -1.350 59.973 61.300 0.039 0.000 1.068 37 I CB 1.839 39.803 38.000 -0.060 0.000 1.251 37 I HN 0.375 nan 8.210 nan 0.000 0.424 38 R N 4.929 125.381 120.500 -0.080 0.000 2.740 38 R HA 0.614 4.954 4.340 0.000 0.000 0.282 38 R C -1.367 174.703 176.300 -0.383 0.000 0.969 38 R CA -0.993 54.855 56.100 -0.419 0.000 0.918 38 R CB 2.440 32.164 30.300 -0.961 0.000 1.175 38 R HN 0.546 nan 8.270 nan 0.000 0.464 39 K N 3.647 123.845 120.400 -0.336 0.000 2.507 39 K HA 0.258 4.579 4.320 0.000 0.000 0.253 39 K C -1.240 175.212 176.600 -0.246 0.000 0.969 39 K CA -0.598 55.583 56.287 -0.176 0.000 0.908 39 K CB 0.695 33.278 32.500 0.139 0.000 1.127 39 K HN 0.382 nan 8.250 nan 0.000 0.437 40 F N 4.047 123.998 119.950 0.001 0.000 2.440 40 F HA 0.214 4.741 4.527 0.000 0.000 0.323 40 F C -1.046 174.772 175.800 0.030 0.000 1.192 40 F CA -1.848 56.155 58.000 0.004 0.000 1.252 40 F CB 0.081 39.083 39.000 0.005 0.000 1.214 40 F HN 0.559 nan 8.300 nan 0.000 0.578 41 P HA -0.187 nan 4.420 nan 0.000 0.220 41 P C 0.822 178.197 177.300 0.125 0.000 1.155 41 P CA 1.979 65.173 63.100 0.156 0.000 0.880 41 P CB 0.010 31.793 31.700 0.139 0.000 0.790 42 G N -1.017 107.860 108.800 0.128 0.000 3.882 42 G HA2 0.057 4.017 3.960 0.000 0.000 0.283 42 G HA3 0.057 4.017 3.960 0.000 0.000 0.283 42 G C -0.198 174.759 174.900 0.095 0.000 1.283 42 G CA -0.307 44.850 45.100 0.095 0.000 1.402 42 G HN 0.087 nan 8.290 nan 0.000 0.618 43 N N 0.344 119.102 118.700 0.098 0.000 2.725 43 N HA -0.121 4.619 4.740 0.000 0.000 0.251 43 N C -0.387 175.184 175.510 0.101 0.000 1.031 43 N CA 0.977 54.076 53.050 0.083 0.000 0.720 43 N CB -0.284 38.236 38.487 0.055 0.000 0.930 43 N HN 0.342 nan 8.380 nan 0.000 0.543 44 K N 0.919 121.411 120.400 0.153 0.000 2.316 44 K HA 0.425 4.745 4.320 0.000 0.000 0.267 44 K C 0.474 177.186 176.600 0.185 0.000 1.025 44 K CA -0.383 56.024 56.287 0.199 0.000 0.896 44 K CB 1.217 33.889 32.500 0.288 0.000 1.124 44 K HN 0.191 nan 8.250 nan 0.000 0.451 45 L N 1.821 123.125 121.223 0.134 0.000 2.307 45 L HA 0.373 4.713 4.340 0.000 0.000 0.282 45 L C 0.336 177.285 176.870 0.131 0.000 1.051 45 L CA -0.389 54.507 54.840 0.093 0.000 0.804 45 L CB 1.224 43.345 42.059 0.102 0.000 1.197 45 L HN 0.530 nan 8.230 nan 0.000 0.431 46 E N 2.099 122.337 120.200 0.063 0.000 2.246 46 E HA 0.189 4.539 4.350 0.000 0.000 0.266 46 E C -1.721 174.978 176.600 0.165 0.000 0.880 46 E CA -0.734 55.737 56.400 0.119 0.000 0.762 46 E CB 1.548 31.279 29.700 0.051 0.000 1.180 46 E HN 0.452 nan 8.360 nan 0.000 0.416 47 Y N 5.815 126.245 120.300 0.217 0.000 2.556 47 Y HA 0.116 4.666 4.550 0.000 0.000 0.352 47 Y C 1.161 177.274 175.900 0.355 0.000 1.006 47 Y CA 0.076 58.338 58.100 0.269 0.000 1.277 47 Y CB 0.494 39.112 38.460 0.262 0.000 1.136 47 Y HN 0.716 nan 8.280 nan 0.000 0.523 48 M N 3.248 123.045 119.600 0.328 0.000 2.175 48 M HA 0.062 4.542 4.480 0.000 0.000 0.264 48 M C 1.070 177.692 176.300 0.538 0.000 1.063 48 M CA 1.512 57.042 55.300 0.383 0.000 1.119 48 M CB -0.130 32.650 32.600 0.301 0.000 1.377 48 M HN 0.798 nan 8.290 nan 0.000 0.415 49 G N -0.944 108.228 108.800 0.619 0.000 2.337 49 G HA2 0.343 4.303 3.960 0.000 0.000 0.298 49 G HA3 0.343 4.303 3.960 0.000 0.000 0.298 49 G C -2.191 173.137 174.900 0.713 0.000 1.335 49 G CA -0.827 44.668 45.100 0.658 0.000 0.875 49 G HN 0.324 nan 8.290 nan 0.000 0.579 50 Y N -1.539 119.070 120.300 0.515 0.000 2.625 50 Y HA 0.849 5.399 4.550 0.000 0.000 0.338 50 Y C -1.172 174.888 175.900 0.266 0.000 1.123 50 Y CA -1.754 56.606 58.100 0.433 0.000 1.046 50 Y CB 1.741 40.521 38.460 0.533 0.000 1.299 50 Y HN 0.819 nan 8.280 nan 0.000 0.464 51 I N 3.531 124.345 120.570 0.407 0.000 2.418 51 I HA 0.578 4.748 4.170 0.000 0.000 0.287 51 I C -0.586 175.582 176.117 0.085 0.000 1.008 51 I CA -0.512 60.886 61.300 0.164 0.000 1.104 51 I CB 1.460 39.560 38.000 0.166 0.000 1.264 51 I HN 0.941 nan 8.210 nan 0.000 0.438 52 S N 5.325 120.914 115.700 -0.185 0.000 2.730 52 S HA 0.208 4.678 4.470 0.000 0.000 0.284 52 S C 0.975 175.302 174.600 -0.454 0.000 1.153 52 S CA -0.364 57.370 58.200 -0.778 0.000 0.995 52 S CB 0.839 63.297 63.200 -1.236 0.000 1.058 52 S HN 0.768 nan 8.310 nan 0.000 0.552 53 Y N 0.511 120.528 120.300 -0.471 0.000 2.181 53 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 53 Y C 2.114 177.967 175.900 -0.079 0.000 1.179 53 Y CA 1.625 59.673 58.100 -0.086 0.000 1.179 53 Y CB -1.127 37.378 38.460 0.075 0.000 0.973 53 Y HN 0.665 nan 8.280 nan 0.000 0.519 54 S N -0.587 114.401 115.700 -1.187 0.000 2.561 54 S HA 0.276 4.746 4.470 0.000 0.000 0.225 54 S C 1.809 176.174 174.600 -0.391 0.000 0.977 54 S CA 0.475 58.158 58.200 -0.862 0.000 0.926 54 S CB -0.493 62.179 63.200 -0.879 0.000 0.769 54 S HN 1.227 nan 8.310 nan 0.000 0.533 55 G N 1.208 109.829 108.800 -0.298 0.000 2.213 55 G HA2 -0.284 3.676 3.960 0.000 0.000 0.236 55 G HA3 -0.284 3.676 3.960 0.000 0.000 0.236 55 G C 0.247 175.032 174.900 -0.190 0.000 0.991 55 G CA 0.116 45.118 45.100 -0.163 0.000 0.629 55 G HN 1.422 nan 8.290 nan 0.000 0.517 56 S N 0.587 116.119 115.700 -0.280 0.000 2.572 56 S HA 0.581 5.051 4.470 0.000 0.000 0.279 56 S C 0.304 174.681 174.600 -0.371 0.000 1.341 56 S CA 0.959 58.962 58.200 -0.327 0.000 1.043 56 S CB 1.524 64.514 63.200 -0.351 0.000 0.887 56 S HN 1.702 nan 8.310 nan 0.000 0.516 57 T N -0.233 114.003 114.554 -0.531 0.000 2.907 57 T HA 0.625 4.975 4.350 0.000 0.000 0.292 57 T C -1.459 172.613 174.700 -1.047 0.000 1.043 57 T CA -0.706 60.992 62.100 -0.670 0.000 1.003 57 T CB 0.789 69.232 68.868 -0.708 0.000 1.084 57 T HN 0.621 nan 8.240 nan 0.000 0.483 58 Y N 0.838 120.629 120.300 -0.849 0.000 2.338 58 Y HA 0.581 5.131 4.550 0.000 0.000 0.333 58 Y C -1.077 174.588 175.900 -0.392 0.000 0.968 58 Y CA -0.990 56.717 58.100 -0.656 0.000 1.123 58 Y CB 1.525 39.527 38.460 -0.763 0.000 1.165 58 Y HN 0.634 nan 8.280 nan 0.000 0.452 59 Y N 0.796 121.153 120.300 0.094 0.000 2.446 59 Y HA 0.301 4.851 4.550 0.000 0.000 0.338 59 Y C 0.133 176.151 175.900 0.198 0.000 1.055 59 Y CA -1.823 56.373 58.100 0.160 0.000 1.101 59 Y CB 0.821 39.348 38.460 0.112 0.000 1.221 59 Y HN 0.592 nan 8.280 nan 0.000 0.460 60 H N 5.328 124.611 119.070 0.355 0.000 2.964 60 H HA 0.061 4.617 4.556 0.000 0.000 0.328 60 H C -1.453 174.000 175.328 0.208 0.000 1.030 60 H CA -1.068 55.138 56.048 0.263 0.000 1.445 60 H CB 1.140 31.058 29.762 0.260 0.000 1.449 60 H HN 0.370 nan 8.280 nan 0.000 0.581 61 P HA -0.168 nan 4.420 nan 0.000 0.218 61 P C 1.122 178.580 177.300 0.263 0.000 1.148 61 P CA 1.187 64.397 63.100 0.183 0.000 0.822 61 P CB 0.349 32.097 31.700 0.080 0.000 0.784 62 S N -0.376 115.610 115.700 0.477 0.000 2.399 62 S HA -0.080 4.390 4.470 0.000 0.000 0.231 62 S C 1.849 176.561 174.600 0.186 0.000 1.022 62 S CA 1.003 59.378 58.200 0.292 0.000 0.983 62 S CB -0.607 62.733 63.200 0.235 0.000 0.803 62 S HN 0.066 nan 8.310 nan 0.000 0.480 63 L N 1.046 122.400 121.223 0.218 0.000 2.202 63 L HA 0.273 4.613 4.340 0.000 0.000 0.205 63 L C 0.745 177.673 176.870 0.097 0.000 1.083 63 L CA 0.530 55.450 54.840 0.134 0.000 0.790 63 L CB -0.969 41.176 42.059 0.143 0.000 0.942 63 L HN 0.061 nan 8.230 nan 0.000 0.452 64 K N 0.955 121.440 120.400 0.142 0.000 2.475 64 K HA -0.232 4.088 4.320 0.000 0.000 0.259 64 K C 1.097 177.728 176.600 0.053 0.000 1.029 64 K CA 1.115 57.469 56.287 0.112 0.000 1.137 64 K CB -0.015 32.565 32.500 0.134 0.000 0.774 64 K HN 0.530 nan 8.250 nan 0.000 0.475 65 S N 2.066 117.777 115.700 0.017 0.000 1.479 65 S HA -0.241 4.229 4.470 0.000 0.000 0.247 65 S C 1.218 175.792 174.600 -0.043 0.000 0.765 65 S CA 0.782 58.980 58.200 -0.003 0.000 1.208 65 S CB -1.325 61.883 63.200 0.014 0.000 1.401 65 S HN 0.725 nan 8.310 nan 0.000 0.505 66 R N 0.985 121.455 120.500 -0.051 0.000 2.210 66 R HA 0.502 4.842 4.340 0.000 0.000 0.203 66 R C 1.139 177.361 176.300 -0.130 0.000 1.010 66 R CA 0.922 56.982 56.100 -0.066 0.000 1.008 66 R CB 0.186 30.468 30.300 -0.030 0.000 0.923 66 R HN 0.694 nan 8.270 nan 0.000 0.469 67 I N 0.345 120.781 120.570 -0.224 0.000 2.498 67 I HA 0.183 4.353 4.170 0.000 0.000 0.301 67 I C -0.849 174.886 176.117 -0.636 0.000 0.984 67 I CA -0.317 60.761 61.300 -0.371 0.000 1.204 67 I CB 1.752 39.537 38.000 -0.358 0.000 1.362 67 I HN -0.131 nan 8.210 nan 0.000 0.471 68 S N 7.354 122.804 115.700 -0.418 0.000 2.572 68 S HA 0.608 5.079 4.470 0.000 0.000 0.274 68 S C -1.101 173.519 174.600 0.033 0.000 1.150 68 S CA -0.632 57.431 58.200 -0.228 0.000 0.944 68 S CB 1.044 64.196 63.200 -0.080 0.000 1.071 68 S HN 0.498 nan 8.310 nan 0.000 0.479 69 I N 4.413 125.182 120.570 0.332 0.000 2.436 69 I HA 0.477 4.648 4.170 0.000 0.000 0.289 69 I C 0.151 176.504 176.117 0.394 0.000 1.010 69 I CA -0.410 61.158 61.300 0.446 0.000 1.098 69 I CB 2.243 40.627 38.000 0.640 0.000 1.266 69 I HN 0.784 nan 8.210 nan 0.000 0.434 70 T N 3.155 117.958 114.554 0.415 0.000 2.864 70 T HA 0.804 5.154 4.350 0.000 0.000 0.289 70 T C -0.605 174.362 174.700 0.446 0.000 1.082 70 T CA -1.042 61.277 62.100 0.365 0.000 1.009 70 T CB 2.415 71.464 68.868 0.302 0.000 1.234 70 T HN 0.760 nan 8.240 nan 0.000 0.526 71 R N -0.300 120.412 120.500 0.352 0.000 2.799 71 R HA 0.723 5.063 4.340 0.000 0.000 0.270 71 R C -2.045 174.428 176.300 0.288 0.000 1.010 71 R CA -0.889 55.378 56.100 0.278 0.000 0.916 71 R CB 1.696 32.104 30.300 0.179 0.000 1.228 71 R HN 0.617 nan 8.270 nan 0.000 0.469 72 D N 0.918 121.455 120.400 0.228 0.000 2.421 72 D HA 0.192 4.832 4.640 0.000 0.000 0.254 72 D C 0.005 176.372 176.300 0.112 0.000 1.238 72 D CA -0.464 53.663 54.000 0.211 0.000 0.919 72 D CB 2.150 43.139 40.800 0.314 0.000 1.152 72 D HN 0.592 nan 8.370 nan 0.000 0.552 73 T N 1.048 115.660 114.554 0.096 0.000 2.833 73 T HA -0.140 4.210 4.350 0.000 0.000 0.269 73 T C 1.853 176.588 174.700 0.060 0.000 1.054 73 T CA 1.795 63.939 62.100 0.074 0.000 1.135 73 T CB 0.091 69.004 68.868 0.075 0.000 0.869 73 T HN 0.501 nan 8.240 nan 0.000 0.466 74 S N 1.053 116.791 115.700 0.063 0.000 2.461 74 S HA 0.092 4.562 4.470 0.000 0.000 0.228 74 S C 1.748 176.376 174.600 0.046 0.000 1.005 74 S CA 0.400 58.630 58.200 0.050 0.000 0.942 74 S CB -0.142 63.087 63.200 0.048 0.000 0.776 74 S HN 0.440 nan 8.310 nan 0.000 0.514 75 K N 0.564 120.999 120.400 0.057 0.000 2.361 75 K HA 0.248 4.568 4.320 0.000 0.000 0.194 75 K C -0.076 176.531 176.600 0.012 0.000 1.032 75 K CA 0.134 56.450 56.287 0.048 0.000 1.048 75 K CB -0.012 32.544 32.500 0.093 0.000 0.842 75 K HN 0.300 nan 8.250 nan 0.000 0.526 76 N N 2.304 121.005 118.700 0.003 0.000 2.746 76 N HA -0.173 4.567 4.740 0.000 0.000 0.250 76 N C -1.574 173.864 175.510 -0.120 0.000 1.055 76 N CA 0.776 53.800 53.050 -0.043 0.000 0.699 76 N CB -0.689 37.779 38.487 -0.032 0.000 0.919 76 N HN 0.301 nan 8.380 nan 0.000 0.548 77 Q N -0.210 119.502 119.800 -0.147 0.000 2.501 77 Q HA 0.610 4.950 4.340 0.000 0.000 0.288 77 Q C -1.087 174.674 176.000 -0.399 0.000 1.051 77 Q CA -1.017 54.595 55.803 -0.320 0.000 0.788 77 Q CB 1.786 30.307 28.738 -0.362 0.000 1.469 77 Q HN 0.346 nan 8.270 nan 0.000 0.416 78 Y N -1.802 118.072 120.300 -0.710 0.000 2.581 78 Y HA 0.783 5.333 4.550 0.000 0.000 0.345 78 Y C -1.628 173.961 175.900 -0.518 0.000 1.036 78 Y CA -1.174 56.609 58.100 -0.528 0.000 1.042 78 Y CB 1.063 39.411 38.460 -0.186 0.000 1.289 78 Y HN 0.577 nan 8.280 nan 0.000 0.471 79 Y N 1.338 121.905 120.300 0.445 0.000 2.634 79 Y HA 0.732 5.282 4.550 0.000 0.000 0.340 79 Y C -1.238 174.807 175.900 0.240 0.000 1.058 79 Y CA -1.409 56.885 58.100 0.322 0.000 1.081 79 Y CB 1.992 40.517 38.460 0.109 0.000 1.295 79 Y HN 0.752 nan 8.280 nan 0.000 0.487 80 L N 1.931 123.063 121.223 -0.151 0.000 2.385 80 L HA 0.587 4.927 4.340 0.000 0.000 0.273 80 L C -1.146 175.516 176.870 -0.348 0.000 0.990 80 L CA -0.437 54.050 54.840 -0.587 0.000 0.821 80 L CB 2.069 43.121 42.059 -1.678 0.000 1.279 80 L HN 0.763 nan 8.230 nan 0.000 0.412 81 Q N 4.471 124.129 119.800 -0.236 0.000 2.304 81 Q HA 0.622 4.962 4.340 0.000 0.000 0.270 81 Q C -2.193 173.694 176.000 -0.187 0.000 1.035 81 Q CA -0.800 54.890 55.803 -0.188 0.000 0.781 81 Q CB 2.134 30.800 28.738 -0.119 0.000 1.261 81 Q HN 0.743 nan 8.270 nan 0.000 0.444 82 L N 4.418 125.538 121.223 -0.171 0.000 2.415 82 L HA 0.516 4.856 4.340 0.000 0.000 0.268 82 L C -1.392 175.424 176.870 -0.090 0.000 0.984 82 L CA -0.307 54.460 54.840 -0.122 0.000 0.853 82 L CB 1.524 43.525 42.059 -0.098 0.000 1.215 82 L HN 0.676 nan 8.230 nan 0.000 0.419 83 N N 1.699 120.355 118.700 -0.074 0.000 2.381 83 N HA 0.259 4.999 4.740 0.000 0.000 0.254 83 N C 0.130 175.621 175.510 -0.033 0.000 1.264 83 N CA 0.147 53.164 53.050 -0.054 0.000 0.942 83 N CB 0.837 39.293 38.487 -0.050 0.000 1.190 83 N HN 0.593 nan 8.380 nan 0.000 0.495 84 S N -1.550 114.134 115.700 -0.027 0.000 3.378 84 S HA -0.124 4.346 4.470 0.000 0.000 0.365 84 S C 0.589 175.186 174.600 -0.004 0.000 0.951 84 S CA 0.374 58.565 58.200 -0.015 0.000 1.274 84 S CB -2.140 61.053 63.200 -0.012 0.000 0.915 84 S HN 0.505 nan 8.310 nan 0.000 0.513 85 V N -0.924 118.988 119.914 -0.003 0.000 3.133 85 V HA 0.868 4.988 4.120 0.000 0.000 0.305 85 V C 0.656 176.761 176.094 0.019 0.000 1.084 85 V CA 0.078 62.388 62.300 0.017 0.000 1.089 85 V CB 1.463 33.297 31.823 0.019 0.000 1.073 85 V HN 0.860 nan 8.190 nan 0.000 0.477 86 T N -2.040 112.535 114.554 0.034 0.000 2.838 86 T HA 0.410 4.760 4.350 0.000 0.000 0.292 86 T C 1.046 175.772 174.700 0.044 0.000 1.113 86 T CA 0.108 62.223 62.100 0.024 0.000 1.008 86 T CB 1.041 69.916 68.868 0.013 0.000 1.259 86 T HN 1.273 nan 8.240 nan 0.000 0.520 87 T N -1.168 113.405 114.554 0.032 0.000 2.822 87 T HA -0.146 4.204 4.350 0.000 0.000 0.270 87 T C 1.271 176.012 174.700 0.068 0.000 1.064 87 T CA 1.748 63.877 62.100 0.047 0.000 1.131 87 T CB -0.784 68.095 68.868 0.019 0.000 0.858 87 T HN 0.665 nan 8.240 nan 0.000 0.483 88 E N 1.326 121.551 120.200 0.042 0.000 2.472 88 E HA -0.009 4.341 4.350 0.000 0.000 0.200 88 E C 1.440 178.122 176.600 0.137 0.000 1.046 88 E CA 0.580 56.992 56.400 0.020 0.000 0.871 88 E CB -0.264 29.404 29.700 -0.053 0.000 0.806 88 E HN 0.621 nan 8.360 nan 0.000 0.533 89 D N -0.348 120.169 120.400 0.194 0.000 2.349 89 D HA 0.011 4.651 4.640 0.000 0.000 0.214 89 D C -0.170 176.344 176.300 0.356 0.000 1.063 89 D CA 0.243 54.432 54.000 0.316 0.000 0.847 89 D CB 0.242 41.178 40.800 0.227 0.000 0.933 89 D HN 0.002 nan 8.370 nan 0.000 0.513 90 T N 1.468 116.191 114.554 0.281 0.000 2.853 90 T HA 0.447 4.797 4.350 0.000 0.000 0.298 90 T C 0.245 175.111 174.700 0.277 0.000 0.978 90 T CA 0.063 62.319 62.100 0.260 0.000 1.152 90 T CB 1.029 70.019 68.868 0.203 0.000 0.914 90 T HN 0.167 nan 8.240 nan 0.000 0.539 91 A N 3.189 126.143 122.820 0.224 0.000 2.456 91 A HA 0.624 4.944 4.320 0.000 0.000 0.294 91 A C -0.585 176.992 177.584 -0.012 0.000 1.057 91 A CA -1.014 51.027 52.037 0.007 0.000 0.623 91 A CB 0.692 19.461 19.000 -0.385 0.000 1.338 91 A HN 0.548 nan 8.150 nan 0.000 0.464 92 T N 1.367 115.812 114.554 -0.180 0.000 2.749 92 T HA 0.590 4.940 4.350 0.000 0.000 0.287 92 T C -1.294 173.153 174.700 -0.423 0.000 0.970 92 T CA 0.418 62.386 62.100 -0.220 0.000 0.980 92 T CB -0.029 68.675 68.868 -0.273 0.000 0.924 92 T HN 0.334 nan 8.240 nan 0.000 0.456 93 Y N 2.318 122.434 120.300 -0.307 0.000 2.330 93 Y HA 0.525 5.075 4.550 0.000 0.000 0.336 93 Y C -0.341 175.463 175.900 -0.160 0.000 1.036 93 Y CA -1.017 57.004 58.100 -0.132 0.000 1.125 93 Y CB 0.928 39.384 38.460 -0.007 0.000 1.194 93 Y HN 0.573 nan 8.280 nan 0.000 0.469 94 Y N 1.347 121.850 120.300 0.339 0.000 2.499 94 Y HA 0.583 5.134 4.550 0.000 0.000 0.347 94 Y C -0.127 175.839 175.900 0.111 0.000 0.987 94 Y CA -1.462 56.794 58.100 0.260 0.000 1.044 94 Y CB 1.469 40.130 38.460 0.336 0.000 1.245 94 Y HN 0.696 nan 8.280 nan 0.000 0.461 95 c N 0.699 119.298 118.600 -0.001 0.000 2.435 95 c HA 1.047 5.617 4.570 0.000 0.000 0.333 95 c C -0.085 173.833 174.090 -0.286 0.000 1.202 95 c CA -0.740 55.293 56.329 -0.493 0.000 1.830 95 c CB 0.374 42.208 42.510 -1.127 0.000 2.326 95 c HN 1.076 nan 8.230 nan 0.000 0.507 96 A N 1.865 124.490 122.820 -0.325 0.000 2.610 96 A HA 0.861 5.181 4.320 0.000 0.000 0.291 96 A C -0.230 177.277 177.584 -0.128 0.000 1.086 96 A CA -0.013 51.746 52.037 -0.463 0.000 0.677 96 A CB 0.640 18.738 19.000 -1.505 0.000 1.278 96 A HN 1.966 nan 8.150 nan 0.000 0.414 97 S N -0.546 115.092 115.700 -0.104 0.000 2.585 97 S HA 0.233 4.703 4.470 0.000 0.000 0.273 97 S C 0.675 175.187 174.600 -0.146 0.000 1.339 97 S CA 0.359 58.479 58.200 -0.133 0.000 1.028 97 S CB 0.327 63.410 63.200 -0.194 0.000 0.906 97 S HN 1.356 nan 8.310 nan 0.000 0.528 98 W N 2.711 123.817 121.300 -0.323 0.000 2.342 98 W HA 0.017 4.677 4.660 0.000 0.000 0.297 98 W C 2.022 178.416 176.519 -0.209 0.000 1.213 98 W CA 1.614 58.821 57.345 -0.230 0.000 1.251 98 W CB -0.763 28.519 29.460 -0.296 0.000 1.136 98 W HN 0.860 nan 8.180 nan 0.000 0.526 99 G N -0.532 108.248 108.800 -0.034 0.000 2.534 99 G HA2 0.134 4.094 3.960 0.000 0.000 0.217 99 G HA3 0.134 4.094 3.960 0.000 0.000 0.217 99 G C 1.428 176.238 174.900 -0.149 0.000 1.128 99 G CA 0.574 45.592 45.100 -0.137 0.000 0.784 99 G HN 0.929 nan 8.290 nan 0.000 0.542 100 G N 0.137 108.867 108.800 -0.116 0.000 2.162 100 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 100 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 100 G C 0.708 175.754 174.900 0.244 0.000 0.976 100 G CA 0.801 45.940 45.100 0.064 0.000 0.655 100 G HN 0.486 nan 8.290 nan 0.000 0.533 101 D N -1.062 119.401 120.400 0.104 0.000 2.289 101 D HA 0.335 4.976 4.640 0.000 0.000 0.207 101 D C 0.876 177.294 176.300 0.197 0.000 0.966 101 D CA 1.184 55.262 54.000 0.130 0.000 0.868 101 D CB 0.866 41.697 40.800 0.051 0.000 0.943 101 D HN 0.537 nan 8.370 nan 0.000 0.514 102 V N 0.073 120.098 119.914 0.185 0.000 2.638 102 V HA 0.568 4.688 4.120 0.000 0.000 0.306 102 V C -1.855 174.352 176.094 0.189 0.000 1.052 102 V CA -0.727 61.708 62.300 0.224 0.000 0.885 102 V CB 1.419 33.351 31.823 0.181 0.000 0.999 102 V HN 0.027 nan 8.190 nan 0.000 0.424 103 W N 3.251 124.582 121.300 0.052 0.000 2.936 103 W HA 0.781 5.441 4.660 0.000 0.000 0.338 103 W C 0.467 177.025 176.519 0.064 0.000 1.121 103 W CA -0.371 57.000 57.345 0.044 0.000 1.209 103 W CB 2.094 31.542 29.460 -0.020 0.000 1.420 103 W HN 0.871 nan 8.180 nan 0.000 0.516 104 G N 0.333 109.315 108.800 0.303 0.000 2.562 104 G HA2 0.459 4.419 3.960 0.000 0.000 0.275 104 G HA3 0.459 4.419 3.960 0.000 0.000 0.275 104 G C 0.702 175.788 174.900 0.310 0.000 1.196 104 G CA -0.086 45.143 45.100 0.215 0.000 0.908 104 G HN 0.747 nan 8.290 nan 0.000 0.524 105 A N -0.566 122.380 122.820 0.210 0.000 2.070 105 A HA 0.459 4.779 4.320 0.000 0.000 0.220 105 A C 1.623 179.365 177.584 0.263 0.000 1.159 105 A CA 1.680 53.841 52.037 0.208 0.000 0.656 105 A CB -0.971 18.097 19.000 0.114 0.000 0.800 105 A HN 2.618 nan 8.150 nan 0.000 0.453 106 G N -2.745 106.182 108.800 0.213 0.000 2.705 106 G HA2 0.213 4.173 3.960 0.000 0.000 0.686 106 G HA3 0.213 4.173 3.960 0.000 0.000 0.686 106 G C -0.333 174.520 174.900 -0.078 0.000 1.285 106 G CA -0.086 44.980 45.100 -0.058 0.000 0.800 106 G HN 1.175 nan 8.290 nan 0.000 0.611 107 T N 0.593 115.088 114.554 -0.098 0.000 2.916 107 T HA 0.696 5.047 4.350 0.000 0.000 0.298 107 T C 0.316 175.011 174.700 -0.009 0.000 1.031 107 T CA 0.415 62.497 62.100 -0.031 0.000 0.993 107 T CB 1.386 70.260 68.868 0.010 0.000 1.045 107 T HN 0.988 nan 8.240 nan 0.000 0.454 108 T N 3.658 118.209 114.554 -0.006 0.000 2.832 108 T HA 0.522 4.872 4.350 0.000 0.000 0.296 108 T C -0.392 174.339 174.700 0.051 0.000 0.968 108 T CA -0.319 61.803 62.100 0.037 0.000 1.107 108 T CB 0.684 69.560 68.868 0.013 0.000 0.916 108 T HN 0.456 nan 8.240 nan 0.000 0.517 109 V N 4.147 124.132 119.914 0.119 0.000 2.444 109 V HA 0.417 4.537 4.120 0.000 0.000 0.294 109 V C 0.155 176.322 176.094 0.122 0.000 1.022 109 V CA -0.802 61.526 62.300 0.047 0.000 0.850 109 V CB 2.014 33.753 31.823 -0.140 0.000 0.992 109 V HN 0.946 nan 8.190 nan 0.000 0.426 110 T N 4.277 118.893 114.554 0.103 0.000 2.794 110 T HA 0.547 4.897 4.350 0.000 0.000 0.280 110 T C -0.281 174.511 174.700 0.153 0.000 0.987 110 T CA -0.407 61.789 62.100 0.160 0.000 0.993 110 T CB 1.713 70.701 68.868 0.200 0.000 0.939 110 T HN 0.332 nan 8.240 nan 0.000 0.449 111 V N 3.262 123.266 119.914 0.150 0.000 2.350 111 V HA 0.736 4.856 4.120 0.000 0.000 0.276 111 V C 0.143 176.302 176.094 0.109 0.000 1.028 111 V CA -0.330 62.036 62.300 0.109 0.000 0.860 111 V CB 1.002 32.877 31.823 0.086 0.000 0.990 111 V HN 0.953 nan 8.190 nan 0.000 0.453 112 S N 2.904 118.661 115.700 0.095 0.000 2.552 112 S HA 0.410 4.880 4.470 0.000 0.000 0.272 112 S C 0.420 174.987 174.600 -0.054 0.000 1.150 112 S CA 0.117 58.327 58.200 0.017 0.000 0.849 112 S CB 2.140 65.376 63.200 0.060 0.000 1.113 112 S HN 0.885 nan 8.310 nan 0.000 0.458 113 S N 1.788 117.407 115.700 -0.136 0.000 2.557 113 S HA 0.544 5.014 4.470 0.000 0.000 0.223 113 S C 0.756 175.220 174.600 -0.227 0.000 0.969 113 S CA 0.159 58.281 58.200 -0.130 0.000 0.927 113 S CB 0.057 63.200 63.200 -0.095 0.000 0.806 113 S HN 1.146 nan 8.310 nan 0.000 0.489 114 A N 2.021 124.567 122.820 -0.456 0.000 2.425 114 A HA 0.484 4.804 4.320 0.000 0.000 0.242 114 A C 0.284 177.569 177.584 -0.499 0.000 1.077 114 A CA -0.249 51.406 52.037 -0.638 0.000 0.781 114 A CB 0.318 18.607 19.000 -1.185 0.000 1.020 114 A HN 0.489 nan 8.150 nan 0.000 0.494 115 K N 0.363 120.619 120.400 -0.240 0.000 2.139 115 K HA 0.413 4.733 4.320 0.000 0.000 0.243 115 K C -0.268 176.437 176.600 0.176 0.000 0.983 115 K CA -0.532 55.752 56.287 -0.005 0.000 0.890 115 K CB 1.155 33.658 32.500 0.006 0.000 1.090 115 K HN 0.673 nan 8.250 nan 0.000 0.445 116 T N 2.173 116.890 114.554 0.272 0.000 2.866 116 T HA 0.023 4.373 4.350 0.000 0.000 0.293 116 T C -0.329 174.534 174.700 0.272 0.000 1.005 116 T CA 0.538 62.843 62.100 0.342 0.000 1.162 116 T CB -0.000 68.999 68.868 0.218 0.000 0.968 116 T HN 0.424 nan 8.240 nan 0.000 0.530 117 T N 2.929 117.689 114.554 0.342 0.000 2.937 117 T HA 0.581 4.931 4.350 0.000 0.000 0.297 117 T C 0.081 174.884 174.700 0.171 0.000 0.991 117 T CA -0.727 61.503 62.100 0.216 0.000 0.990 117 T CB 1.404 70.371 68.868 0.164 0.000 0.991 117 T HN 0.749 nan 8.240 nan 0.000 0.440 118 A N 5.330 128.220 122.820 0.117 0.000 2.445 118 A HA 0.619 4.939 4.320 0.000 0.000 0.242 118 A C -2.037 175.509 177.584 -0.064 0.000 1.075 118 A CA -1.052 50.997 52.037 0.020 0.000 0.777 118 A CB -0.232 18.804 19.000 0.059 0.000 1.013 118 A HN 0.543 nan 8.150 nan 0.000 0.493 119 P HA 0.243 nan 4.420 nan 0.000 0.276 119 P C -0.554 176.663 177.300 -0.138 0.000 1.244 119 P CA -0.286 62.755 63.100 -0.097 0.000 0.801 119 P CB 1.143 32.721 31.700 -0.203 0.000 1.006 120 S N 0.445 116.037 115.700 -0.180 0.000 2.480 120 S HA 0.361 4.832 4.470 0.000 0.000 0.286 120 S C -0.054 174.193 174.600 -0.588 0.000 1.180 120 S CA -0.563 57.415 58.200 -0.370 0.000 1.075 120 S CB 0.619 63.573 63.200 -0.410 0.000 0.996 120 S HN 0.205 nan 8.310 nan 0.000 0.487 121 V N 4.709 124.294 119.914 -0.550 0.000 2.384 121 V HA 0.426 4.546 4.120 0.000 0.000 0.287 121 V C -1.350 174.512 176.094 -0.386 0.000 1.020 121 V CA -0.670 61.376 62.300 -0.423 0.000 0.850 121 V CB 0.503 32.188 31.823 -0.230 0.000 0.987 121 V HN 0.756 nan 8.190 nan 0.000 0.436 122 Y N 6.020 126.324 120.300 0.005 0.000 2.393 122 Y HA 0.582 5.132 4.550 0.000 0.000 0.341 122 Y C -2.190 173.728 175.900 0.030 0.000 0.988 122 Y CA -3.357 54.755 58.100 0.020 0.000 1.078 122 Y CB 1.828 40.304 38.460 0.028 0.000 1.203 122 Y HN 0.409 nan 8.280 nan 0.000 0.453 123 P HA 0.305 nan 4.420 nan 0.000 0.284 123 P C -1.071 176.313 177.300 0.139 0.000 1.253 123 P CA -0.204 62.990 63.100 0.157 0.000 0.800 123 P CB 1.567 33.354 31.700 0.144 0.000 0.961 124 L N 2.630 123.928 121.223 0.125 0.000 2.316 124 L HA 0.730 5.070 4.340 0.000 0.000 0.280 124 L C 0.190 177.065 176.870 0.007 0.000 1.006 124 L CA -0.572 54.313 54.840 0.076 0.000 0.836 124 L CB 1.597 43.711 42.059 0.092 0.000 1.221 124 L HN 0.431 nan 8.230 nan 0.000 0.418 125 A N 4.652 127.470 122.820 -0.003 0.000 2.498 125 A HA 0.923 5.243 4.320 0.000 0.000 0.298 125 A C -2.585 174.995 177.584 -0.007 0.000 1.075 125 A CA -1.239 50.761 52.037 -0.062 0.000 0.714 125 A CB 1.289 20.294 19.000 0.009 0.000 1.299 125 A HN 0.497 nan 8.150 nan 0.000 0.407 126 P HA 0.222 nan 4.420 nan 0.000 0.266 126 P C 0.019 177.357 177.300 0.064 0.000 1.193 126 P CA 0.029 63.148 63.100 0.032 0.000 0.770 126 P CB 0.203 31.934 31.700 0.052 0.000 0.836 127 V N 2.549 122.491 119.914 0.046 0.000 2.720 127 V HA -0.101 4.019 4.120 0.000 0.000 0.307 127 V C 1.303 177.434 176.094 0.061 0.000 1.071 127 V CA 0.133 62.460 62.300 0.045 0.000 1.199 127 V CB -1.264 30.577 31.823 0.030 0.000 0.900 127 V HN 1.133 nan 8.190 nan 0.000 0.494 128 C N 1.988 121.325 119.300 0.062 0.000 3.514 128 C HA -0.104 4.356 4.460 0.000 0.000 0.286 128 C C 1.245 176.292 174.990 0.094 0.000 1.302 128 C CA -0.780 58.277 59.018 0.065 0.000 2.239 128 C CB -2.855 24.913 27.740 0.046 0.000 1.429 128 C HN 2.240 nan 8.230 nan 0.000 0.565 129 G N 2.371 111.256 108.800 0.141 0.000 2.082 129 G HA2 0.235 4.195 3.960 0.000 0.000 0.269 129 G HA3 0.235 4.195 3.960 0.000 0.000 0.269 129 G C 0.119 175.142 174.900 0.204 0.000 0.578 129 G CA 1.010 46.255 45.100 0.242 0.000 1.011 129 G HN 1.571 nan 8.290 nan 0.000 0.395 130 D N -0.313 120.200 120.400 0.188 0.000 2.819 130 D HA 0.535 5.175 4.640 0.000 0.000 0.232 130 D C 0.294 176.695 176.300 0.168 0.000 1.160 130 D CA -0.510 53.575 54.000 0.142 0.000 0.858 130 D CB 0.791 41.635 40.800 0.074 0.000 1.610 130 D HN 0.166 nan 8.370 nan 0.000 0.481 131 T N -1.890 112.761 114.554 0.163 0.000 2.874 131 T HA 0.583 4.933 4.350 0.000 0.000 0.281 131 T C 0.032 174.780 174.700 0.081 0.000 0.994 131 T CA -0.597 61.588 62.100 0.142 0.000 1.015 131 T CB 1.327 70.290 68.868 0.157 0.000 1.028 131 T HN 0.466 nan 8.240 nan 0.000 0.523 132 T N 0.615 115.206 114.554 0.062 0.000 3.008 132 T HA 0.610 4.960 4.350 0.000 0.000 0.328 132 T C 0.164 174.884 174.700 0.033 0.000 1.020 132 T CA 0.754 62.879 62.100 0.041 0.000 1.043 132 T CB -0.418 68.470 68.868 0.034 0.000 1.010 132 T HN 1.737 nan 8.240 nan 0.000 0.466 133 G N 3.002 111.820 108.800 0.030 0.000 2.466 133 G HA2 -0.114 3.846 3.960 0.000 0.000 0.316 133 G HA3 -0.114 3.846 3.960 0.000 0.000 0.316 133 G C 0.855 175.771 174.900 0.027 0.000 1.270 133 G CA 0.349 45.463 45.100 0.024 0.000 0.982 133 G HN 1.478 nan 8.290 nan 0.000 0.506 134 S N -1.076 114.636 115.700 0.021 0.000 2.470 134 S HA 0.410 4.881 4.470 0.000 0.000 0.225 134 S C 1.279 175.893 174.600 0.024 0.000 1.006 134 S CA 1.635 59.848 58.200 0.021 0.000 0.934 134 S CB -0.241 62.968 63.200 0.014 0.000 0.778 134 S HN 2.296 nan 8.310 nan 0.000 0.517 135 S N -0.158 115.554 115.700 0.021 0.000 2.638 135 S HA 0.812 5.282 4.470 0.000 0.000 0.302 135 S C -0.963 173.647 174.600 0.017 0.000 1.096 135 S CA -0.615 57.595 58.200 0.015 0.000 0.953 135 S CB 1.856 65.055 63.200 -0.000 0.000 1.107 135 S HN 0.693 nan 8.310 nan 0.000 0.503 136 V N 1.384 121.298 119.914 -0.001 0.000 2.851 136 V HA 0.779 4.899 4.120 0.000 0.000 0.307 136 V C -0.664 175.366 176.094 -0.107 0.000 1.129 136 V CA 0.200 62.485 62.300 -0.026 0.000 0.932 136 V CB 1.986 33.827 31.823 0.031 0.000 1.024 136 V HN 1.421 nan 8.190 nan 0.000 0.426 137 T N 6.378 120.857 114.554 -0.125 0.000 2.823 137 T HA 0.767 5.118 4.350 0.000 0.000 0.279 137 T C -0.914 173.640 174.700 -0.243 0.000 0.998 137 T CA -0.658 61.339 62.100 -0.172 0.000 0.994 137 T CB 1.308 70.124 68.868 -0.086 0.000 0.960 137 T HN 0.535 nan 8.240 nan 0.000 0.448 138 L N 2.122 123.139 121.223 -0.342 0.000 2.271 138 L HA 0.976 5.316 4.340 0.000 0.000 0.265 138 L C 0.844 177.618 176.870 -0.160 0.000 1.013 138 L CA -0.593 54.040 54.840 -0.345 0.000 0.820 138 L CB 1.377 43.111 42.059 -0.542 0.000 1.352 138 L HN 1.108 nan 8.230 nan 0.000 0.443 139 G N -1.105 107.729 108.800 0.057 0.000 2.682 139 G HA2 0.540 4.501 3.960 0.000 0.000 0.290 139 G HA3 0.540 4.501 3.960 0.000 0.000 0.290 139 G C -2.105 173.048 174.900 0.421 0.000 1.425 139 G CA -0.335 44.937 45.100 0.287 0.000 0.807 139 G HN 0.620 nan 8.290 nan 0.000 0.482 140 c N 0.330 119.151 118.600 0.369 0.000 2.551 140 c HA 0.739 5.309 4.570 0.000 0.000 0.332 140 c C -1.189 172.983 174.090 0.137 0.000 1.139 140 c CA -0.696 55.731 56.329 0.164 0.000 1.328 140 c CB 0.440 42.891 42.510 -0.099 0.000 1.903 140 c HN 0.840 nan 8.230 nan 0.000 0.459 141 L N 7.036 128.335 121.223 0.126 0.000 2.298 141 L HA 0.732 5.072 4.340 0.000 0.000 0.284 141 L C -0.761 176.148 176.870 0.064 0.000 1.013 141 L CA 0.021 54.945 54.840 0.140 0.000 0.824 141 L CB 1.583 43.770 42.059 0.214 0.000 1.221 141 L HN 0.503 nan 8.230 nan 0.000 0.418 142 V N 5.682 125.635 119.914 0.065 0.000 2.318 142 V HA 0.466 4.586 4.120 0.000 0.000 0.271 142 V C 0.066 176.257 176.094 0.161 0.000 1.030 142 V CA -0.592 61.725 62.300 0.028 0.000 0.844 142 V CB 0.785 32.609 31.823 0.002 0.000 1.015 142 V HN 0.762 nan 8.190 nan 0.000 0.460 143 K N 3.099 123.545 120.400 0.076 0.000 2.259 143 K HA 0.650 4.971 4.320 0.000 0.000 0.249 143 K C 0.726 177.390 176.600 0.107 0.000 0.942 143 K CA 0.057 56.418 56.287 0.124 0.000 0.816 143 K CB 1.777 34.373 32.500 0.160 0.000 1.155 143 K HN 0.873 nan 8.250 nan 0.000 0.428 144 G N 2.870 111.711 108.800 0.068 0.000 2.272 144 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 144 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 144 G C -0.740 174.207 174.900 0.079 0.000 1.067 144 G CA 1.009 46.131 45.100 0.037 0.000 0.902 144 G HN 0.633 nan 8.290 nan 0.000 0.500 145 Y N -2.195 118.125 120.300 0.034 0.000 2.567 145 Y HA 0.886 5.436 4.550 0.000 0.000 0.333 145 Y C -0.448 175.612 175.900 0.267 0.000 1.106 145 Y CA -3.040 55.050 58.100 -0.018 0.000 1.157 145 Y CB 1.555 39.817 38.460 -0.331 0.000 1.277 145 Y HN 0.476 nan 8.280 nan 0.000 0.490 146 F N 3.112 123.228 119.950 0.276 0.000 2.669 146 F HA 0.566 5.093 4.527 0.000 0.000 0.315 146 F C -3.052 173.016 175.800 0.446 0.000 1.109 146 F CA -1.830 56.388 58.000 0.363 0.000 1.028 146 F CB 2.209 41.323 39.000 0.190 0.000 1.287 146 F HN 0.471 nan 8.300 nan 0.000 0.452 147 P HA 0.257 nan 4.420 nan 0.000 0.310 147 P C -1.011 176.225 177.300 -0.107 0.000 1.309 147 P CA -0.268 62.347 63.100 -0.809 0.000 0.769 147 P CB 1.261 32.395 31.700 -0.943 0.000 1.327 148 E N 0.130 120.113 120.200 -0.362 0.000 2.392 148 E HA 0.254 4.604 4.350 0.000 0.000 0.259 148 E C -1.706 174.818 176.600 -0.127 0.000 1.108 148 E CA -0.850 55.430 56.400 -0.200 0.000 0.916 148 E CB 0.051 29.483 29.700 -0.447 0.000 0.989 148 E HN 0.452 nan 8.360 nan 0.000 0.432 149 P HA 0.412 nan 4.420 nan 0.000 0.321 149 P C -1.095 176.192 177.300 -0.022 0.000 1.259 149 P CA -0.556 62.530 63.100 -0.023 0.000 0.864 149 P CB 1.379 33.041 31.700 -0.063 0.000 1.355 150 V N -3.997 115.850 119.914 -0.111 0.000 3.040 150 V HA 0.851 4.971 4.120 0.000 0.000 0.312 150 V C -0.529 175.484 176.094 -0.135 0.000 1.115 150 V CA -0.785 61.404 62.300 -0.185 0.000 0.998 150 V CB 1.212 32.762 31.823 -0.456 0.000 1.042 150 V HN 0.768 nan 8.190 nan 0.000 0.433 151 T N 1.466 115.944 114.554 -0.127 0.000 2.786 151 T HA 0.733 5.083 4.350 0.000 0.000 0.283 151 T C -0.794 173.828 174.700 -0.130 0.000 0.992 151 T CA -0.395 61.644 62.100 -0.103 0.000 0.954 151 T CB 1.320 70.139 68.868 -0.082 0.000 0.934 151 T HN 1.045 nan 8.240 nan 0.000 0.440 152 L N 3.948 125.094 121.223 -0.129 0.000 2.341 152 L HA 0.804 5.144 4.340 0.000 0.000 0.278 152 L C -0.190 176.571 176.870 -0.181 0.000 1.005 152 L CA -0.278 54.447 54.840 -0.193 0.000 0.818 152 L CB 1.815 43.753 42.059 -0.202 0.000 1.259 152 L HN 1.105 nan 8.230 nan 0.000 0.418 153 T N -0.698 113.703 114.554 -0.254 0.000 2.865 153 T HA 0.568 4.918 4.350 0.000 0.000 0.294 153 T C -1.352 173.162 174.700 -0.310 0.000 1.119 153 T CA -0.666 61.337 62.100 -0.161 0.000 1.007 153 T CB 1.226 70.054 68.868 -0.066 0.000 1.225 153 T HN 0.542 nan 8.240 nan 0.000 0.515 154 W N 0.761 122.051 121.300 -0.017 0.000 2.587 154 W HA 0.559 5.219 4.660 0.000 0.000 0.324 154 W C 0.021 176.538 176.519 -0.003 0.000 1.040 154 W CA -0.395 56.944 57.345 -0.010 0.000 1.222 154 W CB 1.006 30.456 29.460 -0.016 0.000 1.381 154 W HN 0.794 nan 8.180 nan 0.000 0.483 155 N N 1.924 120.761 118.700 0.229 0.000 2.714 155 N HA -0.244 4.496 4.740 0.000 0.000 0.252 155 N C 0.280 175.841 175.510 0.085 0.000 1.014 155 N CA 1.666 54.802 53.050 0.143 0.000 0.735 155 N CB -1.569 37.009 38.487 0.152 0.000 0.924 155 N HN 0.549 nan 8.380 nan 0.000 0.540 156 S N -2.900 112.828 115.700 0.047 0.000 3.473 156 S HA -0.189 4.281 4.470 0.000 0.000 0.339 156 S C 1.393 176.011 174.600 0.029 0.000 1.148 156 S CA 1.943 60.154 58.200 0.020 0.000 0.969 156 S CB -1.479 61.731 63.200 0.016 0.000 0.936 156 S HN 1.574 nan 8.310 nan 0.000 0.530 157 G N -0.881 107.952 108.800 0.055 0.000 2.213 157 G HA2 -0.289 3.672 3.960 0.000 0.000 0.226 157 G HA3 -0.289 3.672 3.960 0.000 0.000 0.226 157 G C 0.700 175.635 174.900 0.058 0.000 0.992 157 G CA 0.506 45.638 45.100 0.054 0.000 0.632 157 G HN 0.816 nan 8.290 nan 0.000 0.511 158 S N -0.700 115.038 115.700 0.063 0.000 2.555 158 S HA 0.274 4.744 4.470 0.000 0.000 0.230 158 S C 0.502 175.137 174.600 0.057 0.000 0.978 158 S CA 0.999 59.231 58.200 0.052 0.000 0.934 158 S CB 0.121 63.351 63.200 0.050 0.000 0.766 158 S HN 0.676 nan 8.310 nan 0.000 0.533 159 L N 1.626 122.901 121.223 0.086 0.000 2.345 159 L HA 0.458 4.798 4.340 0.000 0.000 0.274 159 L C 0.458 177.372 176.870 0.073 0.000 0.999 159 L CA 0.047 54.927 54.840 0.067 0.000 0.849 159 L CB 1.313 43.426 42.059 0.090 0.000 1.220 159 L HN 0.014 nan 8.230 nan 0.000 0.422 160 S N 0.044 115.756 115.700 0.020 0.000 2.649 160 S HA 0.305 4.775 4.470 0.000 0.000 0.246 160 S C 0.615 175.190 174.600 -0.040 0.000 1.057 160 S CA -0.226 57.982 58.200 0.014 0.000 1.051 160 S CB 0.128 63.339 63.200 0.018 0.000 1.018 160 S HN 0.459 nan 8.310 nan 0.000 0.569 161 S N 1.168 116.829 115.700 -0.064 0.000 2.632 161 S HA 0.585 5.056 4.470 0.000 0.000 0.267 161 S C 1.141 175.652 174.600 -0.148 0.000 1.276 161 S CA 0.108 58.253 58.200 -0.092 0.000 0.998 161 S CB 0.491 63.649 63.200 -0.070 0.000 0.953 161 S HN 1.182 nan 8.310 nan 0.000 0.547 162 G N 0.154 108.851 108.800 -0.172 0.000 2.341 162 G HA2 -0.203 3.757 3.960 0.000 0.000 0.292 162 G HA3 -0.203 3.757 3.960 0.000 0.000 0.292 162 G C -0.137 174.577 174.900 -0.310 0.000 1.021 162 G CA 0.296 45.261 45.100 -0.225 0.000 0.905 162 G HN 0.580 nan 8.290 nan 0.000 0.508 163 V N 1.139 120.852 119.914 -0.334 0.000 2.513 163 V HA 0.584 4.704 4.120 0.000 0.000 0.299 163 V C -0.129 175.725 176.094 -0.400 0.000 1.035 163 V CA -1.006 61.123 62.300 -0.284 0.000 0.889 163 V CB 1.875 33.637 31.823 -0.101 0.000 0.988 163 V HN 0.389 nan 8.190 nan 0.000 0.440 164 H N 2.028 121.052 119.070 -0.077 0.000 2.800 164 H HA 0.423 4.979 4.556 0.000 0.000 0.322 164 H C -0.641 174.519 175.328 -0.281 0.000 0.979 164 H CA -0.349 55.549 56.048 -0.250 0.000 1.277 164 H CB 1.955 31.538 29.762 -0.298 0.000 1.484 164 H HN 0.552 nan 8.280 nan 0.000 0.512 165 T N 5.132 119.581 114.554 -0.176 0.000 2.772 165 T HA 0.332 4.682 4.350 0.000 0.000 0.288 165 T C 0.188 174.766 174.700 -0.203 0.000 0.994 165 T CA -0.503 61.563 62.100 -0.055 0.000 0.951 165 T CB 0.204 69.097 68.868 0.041 0.000 0.933 165 T HN 0.155 nan 8.240 nan 0.000 0.447 166 F N 3.309 123.328 119.950 0.116 0.000 2.370 166 F HA 0.450 4.977 4.527 0.000 0.000 0.324 166 F C -1.771 174.081 175.800 0.085 0.000 1.116 166 F CA -2.565 55.489 58.000 0.091 0.000 1.123 166 F CB -0.039 39.009 39.000 0.081 0.000 1.238 166 F HN 0.320 nan 8.300 nan 0.000 0.536 167 P HA 0.192 nan 4.420 nan 0.000 0.269 167 P C -0.902 176.516 177.300 0.196 0.000 1.209 167 P CA -0.287 62.917 63.100 0.172 0.000 0.776 167 P CB 0.500 32.287 31.700 0.144 0.000 0.876 168 A N 2.504 125.430 122.820 0.176 0.000 2.386 168 A HA 0.484 4.804 4.320 0.000 0.000 0.248 168 A C 0.153 177.864 177.584 0.211 0.000 1.082 168 A CA -0.146 52.017 52.037 0.210 0.000 0.789 168 A CB -0.069 19.061 19.000 0.216 0.000 1.025 168 A HN 0.473 nan 8.150 nan 0.000 0.490 169 V N -0.057 119.974 119.914 0.194 0.000 2.914 169 V HA 0.730 4.850 4.120 0.000 0.000 0.314 169 V C -0.450 175.698 176.094 0.089 0.000 1.084 169 V CA -1.101 61.284 62.300 0.142 0.000 0.963 169 V CB 1.489 33.358 31.823 0.077 0.000 1.025 169 V HN 0.845 nan 8.190 nan 0.000 0.432 170 L N 2.913 124.136 121.223 -0.001 0.000 2.313 170 L HA 0.513 4.853 4.340 0.000 0.000 0.282 170 L C 0.039 176.828 176.870 -0.134 0.000 1.092 170 L CA 0.621 55.341 54.840 -0.200 0.000 0.831 170 L CB 0.805 42.741 42.059 -0.205 0.000 1.159 170 L HN 0.996 nan 8.230 nan 0.000 0.442 171 Q N 3.522 123.226 119.800 -0.161 0.000 2.347 171 Q HA 0.290 4.630 4.340 0.000 0.000 0.265 171 Q C -0.064 175.868 176.000 -0.113 0.000 1.024 171 Q CA -0.210 55.534 55.803 -0.098 0.000 0.731 171 Q CB 1.092 29.796 28.738 -0.056 0.000 1.245 171 Q HN 0.767 nan 8.270 nan 0.000 0.472 172 S N 4.544 120.185 115.700 -0.099 0.000 3.711 172 S HA -0.175 4.295 4.470 0.000 0.000 0.374 172 S C -0.012 174.507 174.600 -0.135 0.000 0.969 172 S CA 1.211 59.353 58.200 -0.096 0.000 1.198 172 S CB -1.207 61.952 63.200 -0.069 0.000 0.903 172 S HN 1.072 nan 8.310 nan 0.000 0.493 173 D N -1.942 118.354 120.400 -0.173 0.000 2.554 173 D HA -0.202 4.438 4.640 0.000 0.000 0.178 173 D C 0.252 176.374 176.300 -0.297 0.000 1.054 173 D CA 2.005 55.867 54.000 -0.231 0.000 1.052 173 D CB -1.123 39.545 40.800 -0.219 0.000 1.112 173 D HN 0.706 nan 8.370 nan 0.000 0.448 174 L N -0.526 120.540 121.223 -0.262 0.000 2.313 174 L HA 0.532 4.872 4.340 0.000 0.000 0.268 174 L C 0.123 176.742 176.870 -0.417 0.000 1.010 174 L CA -1.077 53.614 54.840 -0.249 0.000 0.814 174 L CB 0.819 42.810 42.059 -0.113 0.000 1.304 174 L HN -0.218 nan 8.230 nan 0.000 0.441 175 Y N -0.620 119.479 120.300 -0.334 0.000 2.376 175 Y HA 0.499 5.049 4.550 0.000 0.000 0.325 175 Y C 0.215 175.809 175.900 -0.511 0.000 1.199 175 Y CA -0.367 57.418 58.100 -0.525 0.000 1.206 175 Y CB 1.887 39.803 38.460 -0.907 0.000 1.229 175 Y HN 0.371 nan 8.280 nan 0.000 0.480 176 T N 4.227 118.763 114.554 -0.030 0.000 2.952 176 T HA 0.591 4.941 4.350 0.000 0.000 0.305 176 T C -1.532 173.290 174.700 0.203 0.000 1.064 176 T CA -0.696 61.469 62.100 0.109 0.000 1.008 176 T CB 1.170 70.082 68.868 0.074 0.000 1.078 176 T HN 0.594 nan 8.240 nan 0.000 0.459 177 L N 2.329 123.717 121.223 0.276 0.000 2.424 177 L HA 0.915 5.256 4.340 0.000 0.000 0.258 177 L C -0.992 176.002 176.870 0.206 0.000 0.995 177 L CA -0.504 54.486 54.840 0.251 0.000 0.821 177 L CB 2.123 44.358 42.059 0.293 0.000 1.383 177 L HN 0.803 nan 8.230 nan 0.000 0.410 178 S N 1.416 117.258 115.700 0.238 0.000 2.595 178 S HA 0.803 5.273 4.470 0.000 0.000 0.281 178 S C -0.970 173.865 174.600 0.393 0.000 1.117 178 S CA -0.629 57.719 58.200 0.246 0.000 0.873 178 S CB 1.835 65.133 63.200 0.164 0.000 1.108 178 S HN 0.757 nan 8.310 nan 0.000 0.477 179 S N 0.869 116.793 115.700 0.374 0.000 2.548 179 S HA 0.753 5.224 4.470 0.000 0.000 0.276 179 S C -0.856 174.060 174.600 0.527 0.000 1.129 179 S CA -0.420 58.056 58.200 0.460 0.000 0.931 179 S CB 1.296 64.737 63.200 0.403 0.000 1.068 179 S HN 1.451 nan 8.310 nan 0.000 0.480 180 S N 2.692 118.648 115.700 0.427 0.000 2.532 180 S HA 0.843 5.313 4.470 0.000 0.000 0.301 180 S C -0.833 173.729 174.600 -0.064 0.000 1.083 180 S CA -0.724 57.606 58.200 0.217 0.000 1.025 180 S CB 1.559 64.908 63.200 0.248 0.000 1.056 180 S HN 1.082 nan 8.310 nan 0.000 0.494 181 V N 2.079 121.744 119.914 -0.415 0.000 2.638 181 V HA 0.713 4.833 4.120 0.000 0.000 0.306 181 V C -1.000 174.833 176.094 -0.435 0.000 1.052 181 V CA -0.097 61.807 62.300 -0.660 0.000 0.885 181 V CB 2.128 33.054 31.823 -1.495 0.000 0.999 181 V HN 1.127 nan 8.190 nan 0.000 0.424 182 T N 6.489 120.866 114.554 -0.296 0.000 2.792 182 T HA 0.719 5.069 4.350 0.000 0.000 0.280 182 T C -0.449 174.150 174.700 -0.167 0.000 0.990 182 T CA -0.288 61.697 62.100 -0.191 0.000 0.960 182 T CB 1.333 70.140 68.868 -0.102 0.000 0.939 182 T HN 1.085 nan 8.240 nan 0.000 0.439 183 V N 0.360 120.196 119.914 -0.130 0.000 3.141 183 V HA 0.804 4.924 4.120 0.000 0.000 0.312 183 V C 0.241 176.323 176.094 -0.019 0.000 1.157 183 V CA -1.066 61.191 62.300 -0.072 0.000 1.041 183 V CB 1.561 33.351 31.823 -0.055 0.000 1.071 183 V HN 0.724 nan 8.190 nan 0.000 0.441 184 T N 0.285 114.842 114.554 0.005 0.000 2.898 184 T HA 0.215 4.566 4.350 0.000 0.000 0.301 184 T C 1.291 176.025 174.700 0.057 0.000 1.049 184 T CA 0.680 62.794 62.100 0.022 0.000 1.095 184 T CB 1.016 69.894 68.868 0.017 0.000 0.976 184 T HN 0.921 nan 8.240 nan 0.000 0.539 185 S N 1.976 117.712 115.700 0.059 0.000 2.442 185 S HA -0.096 4.374 4.470 0.000 0.000 0.236 185 S C 2.126 176.771 174.600 0.076 0.000 1.007 185 S CA 1.289 59.541 58.200 0.088 0.000 0.965 185 S CB -0.272 62.968 63.200 0.066 0.000 0.773 185 S HN 0.897 nan 8.310 nan 0.000 0.504 186 S N 0.282 116.012 115.700 0.050 0.000 2.603 186 S HA 0.062 4.532 4.470 0.000 0.000 0.220 186 S C 1.358 175.982 174.600 0.040 0.000 0.967 186 S CA 0.497 58.717 58.200 0.032 0.000 0.920 186 S CB -0.273 62.939 63.200 0.020 0.000 0.773 186 S HN 0.381 nan 8.310 nan 0.000 0.529 187 T N 0.032 114.630 114.554 0.073 0.000 3.021 187 T HA 0.190 4.540 4.350 0.000 0.000 0.245 187 T C -0.236 174.556 174.700 0.154 0.000 1.028 187 T CA 0.230 62.385 62.100 0.092 0.000 1.139 187 T CB -0.030 68.892 68.868 0.089 0.000 0.884 187 T HN 0.651 nan 8.240 nan 0.000 0.457 188 W N 3.185 124.478 121.300 -0.012 0.000 2.736 188 W HA 0.450 5.110 4.660 0.000 0.000 0.335 188 W C -2.299 174.220 176.519 -0.001 0.000 1.059 188 W CA -2.287 55.055 57.345 -0.005 0.000 1.226 188 W CB 1.646 31.098 29.460 -0.013 0.000 1.416 188 W HN -0.188 nan 8.180 nan 0.000 0.505 189 P HA -0.003 nan 4.420 nan 0.000 0.253 189 P C 0.879 177.868 177.300 -0.519 0.000 1.260 189 P CA 0.638 62.914 63.100 -1.372 0.000 0.800 189 P CB 0.538 31.338 31.700 -1.501 0.000 1.162 190 S N -0.210 115.337 115.700 -0.255 0.000 2.372 190 S HA -0.184 4.286 4.470 0.000 0.000 0.227 190 S C 1.146 175.701 174.600 -0.076 0.000 1.044 190 S CA 1.163 59.287 58.200 -0.126 0.000 1.050 190 S CB -0.371 62.794 63.200 -0.058 0.000 0.901 190 S HN 0.426 nan 8.310 nan 0.000 0.447 191 Q N 0.784 120.571 119.800 -0.021 0.000 2.309 191 Q HA 0.434 4.774 4.340 0.000 0.000 0.264 191 Q C -0.621 175.441 176.000 0.103 0.000 1.008 191 Q CA -0.367 55.460 55.803 0.040 0.000 0.853 191 Q CB 1.534 30.314 28.738 0.069 0.000 1.314 191 Q HN 0.208 nan 8.270 nan 0.000 0.448 192 S N 3.377 119.140 115.700 0.104 0.000 2.562 192 S HA 0.308 4.779 4.470 0.000 0.000 0.281 192 S C -0.297 174.448 174.600 0.241 0.000 1.333 192 S CA -0.168 58.132 58.200 0.166 0.000 1.052 192 S CB 0.118 63.386 63.200 0.113 0.000 0.884 192 S HN 0.525 nan 8.310 nan 0.000 0.506 193 I N 3.988 124.757 120.570 0.332 0.000 2.439 193 I HA 0.284 4.454 4.170 0.000 0.000 0.285 193 I C -0.494 175.815 176.117 0.320 0.000 1.021 193 I CA -0.397 61.090 61.300 0.311 0.000 1.091 193 I CB 2.229 40.377 38.000 0.246 0.000 1.242 193 I HN 0.512 nan 8.210 nan 0.000 0.439 194 T N 4.440 119.171 114.554 0.295 0.000 2.861 194 T HA 0.214 4.564 4.350 0.000 0.000 0.287 194 T C -0.770 173.976 174.700 0.078 0.000 1.003 194 T CA -0.352 61.860 62.100 0.187 0.000 0.977 194 T CB 1.829 70.758 68.868 0.103 0.000 0.996 194 T HN 0.608 nan 8.240 nan 0.000 0.448 195 c N 4.319 122.828 118.600 -0.153 0.000 2.347 195 c HA 0.544 5.114 4.570 0.000 0.000 0.353 195 c C -0.146 173.739 174.090 -0.341 0.000 1.273 195 c CA -0.704 55.277 56.329 -0.580 0.000 1.861 195 c CB -1.576 40.540 42.510 -0.657 0.000 2.420 195 c HN 0.927 nan 8.230 nan 0.000 0.542 196 N N 3.976 122.464 118.700 -0.353 0.000 2.446 196 N HA 0.567 5.307 4.740 0.000 0.000 0.265 196 N C -1.359 174.012 175.510 -0.231 0.000 0.975 196 N CA -0.512 52.409 53.050 -0.215 0.000 0.928 196 N CB 1.766 40.168 38.487 -0.141 0.000 1.160 196 N HN 0.425 nan 8.380 nan 0.000 0.495 197 V N 1.249 121.046 119.914 -0.195 0.000 2.407 197 V HA 0.764 4.884 4.120 0.000 0.000 0.291 197 V C -0.285 175.723 176.094 -0.142 0.000 1.018 197 V CA -0.819 61.365 62.300 -0.192 0.000 0.842 197 V CB 1.209 32.900 31.823 -0.221 0.000 0.996 197 V HN 0.789 nan 8.190 nan 0.000 0.426 198 A N 3.393 126.138 122.820 -0.125 0.000 2.317 198 A HA 0.708 5.028 4.320 0.000 0.000 0.327 198 A C -0.516 177.036 177.584 -0.053 0.000 1.178 198 A CA -0.471 51.517 52.037 -0.081 0.000 0.817 198 A CB 0.668 19.623 19.000 -0.076 0.000 1.189 198 A HN 0.972 nan 8.150 nan 0.000 0.489 199 H N 4.208 123.190 119.070 -0.148 0.000 2.791 199 H HA 0.269 4.825 4.556 0.000 0.000 0.272 199 H C -2.320 172.954 175.328 -0.090 0.000 1.188 199 H CA -1.817 54.140 56.048 -0.152 0.000 1.436 199 H CB 1.674 31.343 29.762 -0.155 0.000 1.467 199 H HN 0.381 nan 8.280 nan 0.000 0.500 200 P HA -0.218 nan 4.420 nan 0.000 0.214 200 P C 1.464 178.594 177.300 -0.283 0.000 1.169 200 P CA 2.368 65.332 63.100 -0.227 0.000 0.908 200 P CB 0.151 31.739 31.700 -0.187 0.000 0.791 201 A N -0.303 122.237 122.820 -0.467 0.000 1.997 201 A HA -0.225 4.095 4.320 0.000 0.000 0.221 201 A C 2.131 179.601 177.584 -0.190 0.000 1.172 201 A CA 2.553 54.390 52.037 -0.333 0.000 0.645 201 A CB -1.500 17.281 19.000 -0.366 0.000 0.813 201 A HN 0.395 nan 8.150 nan 0.000 0.454 202 S N -2.534 113.055 115.700 -0.186 0.000 2.557 202 S HA 0.304 4.775 4.470 0.000 0.000 0.223 202 S C 0.571 175.180 174.600 0.015 0.000 0.969 202 S CA 0.718 58.942 58.200 0.039 0.000 0.927 202 S CB -0.219 63.138 63.200 0.261 0.000 0.806 202 S HN 0.740 nan 8.310 nan 0.000 0.489 203 S N 1.572 117.248 115.700 -0.040 0.000 3.614 203 S HA -0.132 4.338 4.470 0.000 0.000 0.360 203 S C 0.310 174.907 174.600 -0.006 0.000 1.023 203 S CA 1.009 59.192 58.200 -0.028 0.000 1.114 203 S CB -2.379 60.809 63.200 -0.020 0.000 0.907 203 S HN 1.154 nan 8.310 nan 0.000 0.470 204 T N -1.602 112.958 114.554 0.010 0.000 2.893 204 T HA 0.752 5.103 4.350 0.000 0.000 0.291 204 T C -0.920 173.776 174.700 -0.008 0.000 1.028 204 T CA -0.918 61.189 62.100 0.011 0.000 0.995 204 T CB 2.541 71.429 68.868 0.034 0.000 1.051 204 T HN 0.301 nan 8.240 nan 0.000 0.470 205 K N 1.931 122.316 120.400 -0.025 0.000 2.619 205 K HA 0.558 4.878 4.320 0.000 0.000 0.251 205 K C -1.192 175.378 176.600 -0.050 0.000 0.987 205 K CA -0.808 55.452 56.287 -0.046 0.000 0.844 205 K CB 1.736 34.209 32.500 -0.045 0.000 1.237 205 K HN 0.788 nan 8.250 nan 0.000 0.447 206 V N -0.438 119.433 119.914 -0.070 0.000 2.815 206 V HA 0.669 4.789 4.120 0.000 0.000 0.314 206 V C -0.898 175.147 176.094 -0.081 0.000 1.064 206 V CA -0.745 61.515 62.300 -0.067 0.000 0.952 206 V CB 1.917 33.696 31.823 -0.073 0.000 1.020 206 V HN 0.633 nan 8.190 nan 0.000 0.439 207 D N 1.766 122.130 120.400 -0.059 0.000 2.248 207 D HA 0.685 5.325 4.640 0.000 0.000 0.246 207 D C -0.805 175.471 176.300 -0.040 0.000 1.027 207 D CA -0.307 53.659 54.000 -0.057 0.000 0.853 207 D CB 2.129 42.911 40.800 -0.029 0.000 1.243 207 D HN 0.676 nan 8.370 nan 0.000 0.462 208 K N 1.260 121.633 120.400 -0.046 0.000 2.613 208 K HA 0.218 4.538 4.320 0.000 0.000 0.248 208 K C -0.864 175.762 176.600 0.045 0.000 0.959 208 K CA -0.658 55.627 56.287 -0.004 0.000 0.855 208 K CB 1.141 33.626 32.500 -0.024 0.000 1.143 208 K HN 0.177 nan 8.250 nan 0.000 0.437 209 K N 5.510 125.959 120.400 0.082 0.000 2.298 209 K HA 0.226 4.546 4.320 0.000 0.000 0.280 209 K C 0.011 176.718 176.600 0.179 0.000 1.032 209 K CA -0.530 55.839 56.287 0.138 0.000 0.958 209 K CB 0.511 33.086 32.500 0.124 0.000 0.978 209 K HN 0.457 nan 8.250 nan 0.000 0.472 210 I N 0.000 120.719 120.570 0.249 0.000 2.984 210 I HA 0.000 4.170 4.170 0.000 0.000 0.288 210 I CA 0.000 61.457 61.300 0.262 0.000 1.566 210 I CB 0.000 38.102 38.000 0.170 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494