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 3d2c_1_K DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.316 175.328 -0.020 0.000 0.993 3 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 3 H CB 0.000 29.491 29.762 -0.452 0.000 1.292 4 N N 2.718 121.532 118.700 0.189 0.000 2.399 4 N HA 0.128 4.867 4.740 -0.000 0.000 0.250 4 N C -2.393 173.228 175.510 0.185 0.000 1.272 4 N CA -1.362 51.772 53.050 0.140 0.000 0.928 4 N CB 0.396 38.949 38.487 0.111 0.000 1.158 4 N HN 0.304 nan 8.380 nan 0.000 0.463 5 P HA 0.098 nan 4.420 nan 0.000 0.271 5 P C -0.624 176.787 177.300 0.184 0.000 1.218 5 P CA -0.087 63.135 63.100 0.203 0.000 0.780 5 P CB 0.687 32.496 31.700 0.182 0.000 0.901 6 V N 3.787 123.821 119.914 0.200 0.000 2.435 6 V HA 0.291 4.411 4.120 -0.000 0.000 0.290 6 V C 0.117 176.283 176.094 0.119 0.000 1.030 6 V CA -0.562 61.797 62.300 0.100 0.000 0.881 6 V CB 1.944 33.758 31.823 -0.014 0.000 0.983 6 V HN 0.204 nan 8.190 nan 0.000 0.445 7 V N 6.269 126.212 119.914 0.050 0.000 2.384 7 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 7 V C -0.033 175.970 176.094 -0.152 0.000 1.020 7 V CA -0.365 61.968 62.300 0.055 0.000 0.850 7 V CB 1.591 33.471 31.823 0.095 0.000 0.987 7 V HN 0.837 nan 8.190 nan 0.000 0.436 8 M N 5.282 124.684 119.600 -0.330 0.000 2.238 8 M HA 0.558 5.038 4.480 -0.000 0.000 0.350 8 M C -0.992 174.884 176.300 -0.707 0.000 1.138 8 M CA -0.640 54.174 55.300 -0.811 0.000 1.040 8 M CB 1.916 33.640 32.600 -1.461 0.000 1.639 8 M HN 0.332 nan 8.290 nan 0.000 0.451 9 V N 2.907 122.536 119.914 -0.476 0.000 2.350 9 V HA 0.262 4.382 4.120 -0.000 0.000 0.285 9 V C -0.255 175.978 176.094 0.231 0.000 1.014 9 V CA -0.910 61.288 62.300 -0.169 0.000 0.831 9 V CB 0.391 32.196 31.823 -0.030 0.000 1.000 9 V HN 0.912 nan 8.190 nan 0.000 0.433 10 H N 2.762 122.047 119.070 0.360 0.000 2.581 10 H HA 0.779 5.335 4.556 -0.000 0.000 0.369 10 H C 0.550 176.053 175.328 0.292 0.000 1.351 10 H CA 0.233 56.514 56.048 0.388 0.000 1.434 10 H CB 0.801 30.706 29.762 0.238 0.000 1.558 10 H HN 0.616 nan 8.280 nan 0.000 0.608 11 G N -0.195 108.882 108.800 0.462 0.000 2.890 11 G HA2 0.377 4.337 3.960 -0.000 0.000 0.189 11 G HA3 0.377 4.337 3.960 -0.000 0.000 0.189 11 G C -0.288 174.805 174.900 0.322 0.000 1.342 11 G CA -1.187 44.075 45.100 0.271 0.000 1.026 11 G HN 0.719 nan 8.290 nan 0.000 0.579 12 I N 1.433 122.089 120.570 0.144 0.000 2.752 12 I HA 0.167 4.336 4.170 -0.000 0.000 0.289 12 I C 1.652 177.824 176.117 0.092 0.000 1.197 12 I CA 1.668 63.029 61.300 0.102 0.000 1.432 12 I CB 0.503 38.527 38.000 0.041 0.000 1.359 12 I HN 0.892 nan 8.210 nan 0.000 0.571 13 G N 4.313 113.157 108.800 0.072 0.000 2.175 13 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.265 13 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.265 13 G C 0.540 175.423 174.900 -0.028 0.000 0.979 13 G CA 0.229 45.346 45.100 0.029 0.000 0.663 13 G HN 0.991 nan 8.290 nan 0.000 0.533 14 G N -0.920 107.840 108.800 -0.067 0.000 2.532 14 G HA2 0.890 4.850 3.960 -0.000 0.000 0.291 14 G HA3 0.890 4.850 3.960 -0.000 0.000 0.291 14 G C 0.190 174.605 174.900 -0.809 0.000 1.349 14 G CA 0.733 45.675 45.100 -0.264 0.000 1.038 14 G HN 1.859 nan 8.290 nan 0.000 0.518 15 S N -3.199 112.046 115.700 -0.758 0.000 2.636 15 S HA 0.387 4.857 4.470 -0.000 0.000 0.266 15 S C 1.094 175.650 174.600 -0.073 0.000 1.147 15 S CA 0.558 58.416 58.200 -0.571 0.000 0.815 15 S CB 0.911 63.977 63.200 -0.224 0.000 1.119 15 S HN 1.399 nan 8.310 nan 0.000 0.470 16 S N 1.161 116.906 115.700 0.076 0.000 2.400 16 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 16 S C 1.999 176.694 174.600 0.159 0.000 1.025 16 S CA 1.677 59.981 58.200 0.173 0.000 0.993 16 S CB -1.321 61.924 63.200 0.074 0.000 0.808 16 S HN 1.650 nan 8.310 nan 0.000 0.478 17 S N 2.597 118.334 115.700 0.061 0.000 2.469 17 S HA -0.079 4.391 4.470 -0.000 0.000 0.238 17 S C 1.560 176.175 174.600 0.025 0.000 0.998 17 S CA 0.874 59.104 58.200 0.050 0.000 0.957 17 S CB -0.761 62.454 63.200 0.026 0.000 0.764 17 S HN 0.503 nan 8.310 nan 0.000 0.514 18 N N 1.193 119.857 118.700 -0.061 0.000 2.364 18 N HA 0.025 4.765 4.740 -0.000 0.000 0.183 18 N C 0.439 175.648 175.510 -0.501 0.000 1.022 18 N CA 0.952 53.847 53.050 -0.258 0.000 0.883 18 N CB -0.525 37.700 38.487 -0.437 0.000 0.965 18 N HN 0.561 nan 8.380 nan 0.000 0.438 19 F N 0.937 120.841 119.950 -0.077 0.000 2.693 19 F HA 0.211 4.737 4.527 -0.000 0.000 0.303 19 F C 1.763 177.494 175.800 -0.114 0.000 1.097 19 F CA -0.148 57.769 58.000 -0.138 0.000 1.330 19 F CB 0.276 39.214 39.000 -0.104 0.000 1.067 19 F HN -0.163 nan 8.300 nan 0.000 0.565 20 E N 0.417 120.659 120.200 0.070 0.000 2.160 20 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 20 E C 2.489 179.128 176.600 0.064 0.000 0.991 20 E CA 1.154 57.604 56.400 0.083 0.000 0.810 20 E CB -0.616 29.154 29.700 0.117 0.000 0.742 20 E HN 0.458 nan 8.360 nan 0.000 0.466 21 G N 0.937 109.761 108.800 0.040 0.000 2.404 21 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 21 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 21 G C 1.754 176.528 174.900 -0.210 0.000 1.174 21 G CA 0.465 45.600 45.100 0.057 0.000 0.780 21 G HN 0.219 nan 8.290 nan 0.000 0.537 22 I N 0.201 120.606 120.570 -0.275 0.000 2.394 22 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 22 I C 2.774 178.746 176.117 -0.241 0.000 1.136 22 I CA 0.884 61.965 61.300 -0.365 0.000 1.425 22 I CB -0.055 37.886 38.000 -0.100 0.000 1.079 22 I HN 0.111 nan 8.210 nan 0.000 0.425 23 K N 0.367 120.694 120.400 -0.121 0.000 2.001 23 K HA -0.095 4.224 4.320 -0.000 0.000 0.208 23 K C 2.348 178.885 176.600 -0.104 0.000 1.048 23 K CA 1.534 57.757 56.287 -0.106 0.000 0.932 23 K CB -0.162 32.311 32.500 -0.045 0.000 0.715 23 K HN 0.132 nan 8.250 nan 0.000 0.437 24 S N 0.614 116.275 115.700 -0.066 0.000 2.374 24 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 24 S C 1.756 176.320 174.600 -0.059 0.000 1.037 24 S CA 1.548 59.728 58.200 -0.035 0.000 1.024 24 S CB -0.446 62.765 63.200 0.018 0.000 0.861 24 S HN 0.341 nan 8.310 nan 0.000 0.456 25 Y N 2.194 122.326 120.300 -0.280 0.000 2.114 25 Y HA -0.111 4.439 4.550 -0.000 0.000 0.284 25 Y C 1.947 177.708 175.900 -0.232 0.000 1.143 25 Y CA 1.354 59.262 58.100 -0.319 0.000 1.135 25 Y CB -0.613 37.404 38.460 -0.738 0.000 0.980 25 Y HN 0.134 nan 8.280 nan 0.000 0.499 26 L N -0.976 120.020 121.223 -0.378 0.000 2.042 26 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 26 L C 2.380 179.185 176.870 -0.109 0.000 1.076 26 L CA 1.360 55.918 54.840 -0.470 0.000 0.749 26 L CB -0.866 40.809 42.059 -0.641 0.000 0.893 26 L HN 0.159 nan 8.230 nan 0.000 0.432 27 V N -0.103 119.766 119.914 -0.075 0.000 2.287 27 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 27 V C 2.684 178.770 176.094 -0.013 0.000 1.053 27 V CA 2.087 64.393 62.300 0.011 0.000 1.027 27 V CB -0.739 31.078 31.823 -0.011 0.000 0.646 27 V HN 0.669 nan 8.190 nan 0.000 0.447 28 S N -0.459 115.189 115.700 -0.086 0.000 2.442 28 S HA -0.206 4.264 4.470 -0.000 0.000 0.236 28 S C 1.642 176.183 174.600 -0.098 0.000 1.007 28 S CA 1.016 59.166 58.200 -0.082 0.000 0.965 28 S CB -0.307 62.843 63.200 -0.082 0.000 0.773 28 S HN 0.594 nan 8.310 nan 0.000 0.504 29 Q N 0.468 120.187 119.800 -0.135 0.000 2.246 29 Q HA 0.343 4.682 4.340 -0.000 0.000 0.202 29 Q C 1.360 177.453 176.000 0.156 0.000 0.883 29 Q CA 0.625 56.415 55.803 -0.021 0.000 0.952 29 Q CB 0.298 28.965 28.738 -0.119 0.000 1.078 29 Q HN 0.791 nan 8.270 nan 0.000 0.493 30 G N -0.867 108.004 108.800 0.119 0.000 2.201 30 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.212 30 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.212 30 G C -0.171 174.752 174.900 0.037 0.000 0.994 30 G CA -0.578 44.548 45.100 0.043 0.000 0.644 30 G HN 0.210 nan 8.290 nan 0.000 0.508 31 W N 1.586 122.853 121.300 -0.054 0.000 2.202 31 W HA 0.582 5.242 4.660 -0.000 0.000 0.332 31 W C 0.368 176.864 176.519 -0.038 0.000 1.263 31 W CA 0.261 57.572 57.345 -0.056 0.000 1.223 31 W CB 1.120 30.464 29.460 -0.193 0.000 1.128 31 W HN 0.101 nan 8.180 nan 0.000 0.573 32 S N 2.374 118.163 115.700 0.148 0.000 2.499 32 S HA 0.084 4.554 4.470 -0.000 0.000 0.275 32 S C 1.129 175.754 174.600 0.043 0.000 1.257 32 S CA -0.590 57.650 58.200 0.067 0.000 1.050 32 S CB 1.512 64.733 63.200 0.034 0.000 0.937 32 S HN 0.401 nan 8.310 nan 0.000 0.490 33 R N 2.912 123.417 120.500 0.007 0.000 2.133 33 R HA -0.210 4.129 4.340 -0.000 0.000 0.245 33 R C 1.180 177.421 176.300 -0.100 0.000 1.137 33 R CA 2.511 58.589 56.100 -0.035 0.000 0.947 33 R CB -0.434 29.846 30.300 -0.032 0.000 0.865 33 R HN 0.805 nan 8.270 nan 0.000 0.437 34 D N -0.757 119.584 120.400 -0.099 0.000 2.352 34 D HA -0.065 4.575 4.640 -0.000 0.000 0.232 34 D C 0.391 176.542 176.300 -0.248 0.000 1.055 34 D CA 0.680 54.575 54.000 -0.176 0.000 0.891 34 D CB 0.106 40.851 40.800 -0.091 0.000 0.897 34 D HN 0.246 nan 8.370 nan 0.000 0.529 35 K N 0.078 120.390 120.400 -0.146 0.000 2.478 35 K HA 0.261 4.581 4.320 -0.000 0.000 0.205 35 K C -0.336 176.259 176.600 -0.009 0.000 1.033 35 K CA -0.243 56.037 56.287 -0.012 0.000 1.091 35 K CB 0.888 33.456 32.500 0.113 0.000 0.844 35 K HN 0.188 nan 8.250 nan 0.000 0.507 36 L N 1.680 122.759 121.223 -0.240 0.000 2.316 36 L HA 0.438 4.778 4.340 -0.000 0.000 0.280 36 L C -1.052 175.658 176.870 -0.267 0.000 1.006 36 L CA -0.993 53.769 54.840 -0.131 0.000 0.836 36 L CB 0.573 42.568 42.059 -0.106 0.000 1.221 36 L HN -0.018 nan 8.230 nan 0.000 0.418 37 Y N 1.628 121.945 120.300 0.029 0.000 2.509 37 Y HA 0.755 5.304 4.550 -0.000 0.000 0.341 37 Y C 0.173 176.119 175.900 0.076 0.000 1.038 37 Y CA -1.002 57.175 58.100 0.128 0.000 1.089 37 Y CB 2.204 40.796 38.460 0.220 0.000 1.241 37 Y HN 0.519 nan 8.280 nan 0.000 0.468 38 A N 1.988 124.940 122.820 0.220 0.000 2.357 38 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 38 A C -1.137 176.237 177.584 -0.351 0.000 1.121 38 A CA -0.724 51.257 52.037 -0.094 0.000 0.742 38 A CB 0.872 19.868 19.000 -0.006 0.000 1.181 38 A HN 0.645 nan 8.150 nan 0.000 0.454 39 V N 1.847 121.241 119.914 -0.867 0.000 3.133 39 V HA 0.345 4.465 4.120 -0.000 0.000 0.305 39 V C -0.587 175.092 176.094 -0.690 0.000 1.084 39 V CA -0.039 61.456 62.300 -1.343 0.000 1.089 39 V CB 1.363 32.239 31.823 -1.578 0.000 1.073 39 V HN 0.833 nan 8.190 nan 0.000 0.477 40 D N 3.726 123.802 120.400 -0.539 0.000 2.473 40 D HA 0.300 4.940 4.640 -0.000 0.000 0.253 40 D C -1.141 175.119 176.300 -0.067 0.000 1.233 40 D CA -0.084 53.829 54.000 -0.144 0.000 0.908 40 D CB 1.121 41.917 40.800 -0.006 0.000 1.170 40 D HN 0.327 nan 8.370 nan 0.000 0.558 41 F N 2.759 122.833 119.950 0.208 0.000 2.427 41 F HA 0.157 4.683 4.527 -0.000 0.000 0.352 41 F C 1.802 177.636 175.800 0.056 0.000 1.100 41 F CA -1.020 56.968 58.000 -0.020 0.000 1.191 41 F CB 0.530 39.422 39.000 -0.181 0.000 1.128 41 F HN 0.465 nan 8.300 nan 0.000 0.533 42 W N 0.646 122.109 121.300 0.272 0.000 2.519 42 W HA -0.028 4.631 4.660 -0.000 0.000 0.266 42 W C 0.041 176.648 176.519 0.147 0.000 1.253 42 W CA 0.267 57.711 57.345 0.165 0.000 1.274 42 W CB -0.424 29.105 29.460 0.115 0.000 1.114 42 W HN 0.357 nan 8.180 nan 0.000 0.596 43 D N 2.498 122.590 120.400 -0.513 0.000 2.453 43 D HA 0.055 4.695 4.640 -0.000 0.000 0.223 43 D C 1.031 177.252 176.300 -0.131 0.000 1.183 43 D CA 0.086 53.811 54.000 -0.459 0.000 0.933 43 D CB 0.789 41.011 40.800 -0.964 0.000 1.038 43 D HN -0.248 nan 8.370 nan 0.000 0.513 44 K N 1.453 121.873 120.400 0.032 0.000 2.555 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 44 K C 1.544 178.160 176.600 0.027 0.000 1.032 44 K CA 0.445 56.774 56.287 0.071 0.000 1.004 44 K CB -0.393 32.153 32.500 0.077 0.000 0.804 44 K HN 0.504 nan 8.250 nan 0.000 0.496 45 T N -3.257 111.281 114.554 -0.028 0.000 3.081 45 T HA 0.132 4.482 4.350 -0.000 0.000 0.255 45 T C 1.340 175.991 174.700 -0.081 0.000 1.113 45 T CA 0.573 62.649 62.100 -0.039 0.000 1.082 45 T CB 0.029 68.873 68.868 -0.039 0.000 0.939 45 T HN 0.271 nan 8.240 nan 0.000 0.506 46 G N 2.283 111.002 108.800 -0.135 0.000 2.160 46 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 46 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 46 G C 0.216 174.947 174.900 -0.282 0.000 1.008 46 G CA 0.392 45.367 45.100 -0.208 0.000 0.724 46 G HN 1.224 nan 8.290 nan 0.000 0.514 47 T N -1.900 112.483 114.554 -0.285 0.000 2.930 47 T HA 0.342 4.692 4.350 -0.000 0.000 0.306 47 T C 1.503 175.954 174.700 -0.415 0.000 1.045 47 T CA 0.371 62.300 62.100 -0.286 0.000 1.134 47 T CB 1.065 69.827 68.868 -0.177 0.000 0.961 47 T HN 0.068 nan 8.240 nan 0.000 0.545 48 N N 1.410 119.789 118.700 -0.535 0.000 2.142 48 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 48 N C 1.467 176.525 175.510 -0.752 0.000 1.023 48 N CA 1.145 53.685 53.050 -0.851 0.000 0.852 48 N CB -0.741 36.888 38.487 -1.430 0.000 0.998 48 N HN 0.710 nan 8.380 nan 0.000 0.424 49 Y N 1.682 121.684 120.300 -0.498 0.000 2.151 49 Y HA -0.121 4.428 4.550 -0.000 0.000 0.284 49 Y C 2.172 178.002 175.900 -0.117 0.000 1.166 49 Y CA 1.067 59.038 58.100 -0.213 0.000 1.163 49 Y CB -0.459 37.926 38.460 -0.126 0.000 0.974 49 Y HN 0.179 nan 8.280 nan 0.000 0.511 50 N N -0.511 118.161 118.700 -0.046 0.000 2.251 50 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 50 N C 1.339 176.701 175.510 -0.247 0.000 1.019 50 N CA 1.080 54.056 53.050 -0.123 0.000 0.862 50 N CB -0.537 37.726 38.487 -0.374 0.000 0.992 50 N HN 0.527 nan 8.380 nan 0.000 0.429 51 N N 0.365 118.778 118.700 -0.480 0.000 2.300 51 N HA -0.035 4.704 4.740 -0.000 0.000 0.179 51 N C 1.875 177.212 175.510 -0.288 0.000 1.016 51 N CA 0.617 53.218 53.050 -0.748 0.000 0.876 51 N CB -0.011 37.557 38.487 -1.532 0.000 0.979 51 N HN 0.162 nan 8.380 nan 0.000 0.432 52 G N 2.521 111.289 108.800 -0.054 0.000 2.514 52 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 52 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 52 G C -0.806 174.232 174.900 0.231 0.000 1.198 52 G CA 0.772 46.045 45.100 0.288 0.000 0.780 52 G HN 0.260 nan 8.290 nan 0.000 0.565 53 P HA -0.061 nan 4.420 nan 0.000 0.216 53 P C 2.134 179.540 177.300 0.177 0.000 1.153 53 P CA 0.930 64.151 63.100 0.201 0.000 0.858 53 P CB -0.102 31.720 31.700 0.204 0.000 0.789 54 V N -0.778 119.248 119.914 0.186 0.000 2.427 54 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 54 V C 2.333 178.559 176.094 0.221 0.000 1.051 54 V CA 1.406 63.852 62.300 0.243 0.000 1.048 54 V CB -1.117 30.902 31.823 0.326 0.000 0.666 54 V HN 0.064 nan 8.190 nan 0.000 0.456 55 L N -0.025 121.320 121.223 0.203 0.000 2.093 55 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 55 L C 2.616 179.358 176.870 -0.213 0.000 1.085 55 L CA 2.285 57.141 54.840 0.026 0.000 0.755 55 L CB -0.761 41.287 42.059 -0.019 0.000 0.904 55 L HN 0.322 nan 8.230 nan 0.000 0.435 56 S N -0.460 115.126 115.700 -0.190 0.000 2.353 56 S HA -0.238 4.232 4.470 -0.000 0.000 0.222 56 S C 2.215 176.822 174.600 0.011 0.000 1.035 56 S CA 1.564 59.701 58.200 -0.105 0.000 1.025 56 S CB -0.243 63.069 63.200 0.186 0.000 0.902 56 S HN 0.546 nan 8.310 nan 0.000 0.440 57 R N -1.010 119.535 120.500 0.074 0.000 2.115 57 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 57 R C 2.097 178.431 176.300 0.057 0.000 1.111 57 R CA 1.478 57.625 56.100 0.077 0.000 0.976 57 R CB -0.479 29.889 30.300 0.112 0.000 0.870 57 R HN 0.511 nan 8.270 nan 0.000 0.445 58 F N 0.884 120.790 119.950 -0.074 0.000 2.113 58 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 58 F C 2.123 177.822 175.800 -0.169 0.000 1.103 58 F CA 1.213 59.145 58.000 -0.114 0.000 1.248 58 F CB -0.256 38.666 39.000 -0.130 0.000 0.999 58 F HN -0.295 nan 8.300 nan 0.000 0.475 59 V N 0.112 119.993 119.914 -0.055 0.000 2.295 59 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 59 V C 2.345 178.350 176.094 -0.147 0.000 1.049 59 V CA 2.142 64.367 62.300 -0.125 0.000 1.024 59 V CB -0.797 30.985 31.823 -0.069 0.000 0.648 59 V HN 0.335 nan 8.190 nan 0.000 0.447 60 Q N 0.607 120.360 119.800 -0.078 0.000 2.135 60 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 60 Q C 2.210 178.129 176.000 -0.134 0.000 0.981 60 Q CA 2.045 57.812 55.803 -0.060 0.000 0.856 60 Q CB -0.458 28.277 28.738 -0.005 0.000 0.902 60 Q HN 0.630 nan 8.270 nan 0.000 0.425 61 K N -1.013 119.263 120.400 -0.207 0.000 2.097 61 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 61 K C 1.799 178.174 176.600 -0.375 0.000 1.050 61 K CA 1.282 57.411 56.287 -0.264 0.000 0.938 61 K CB 0.028 32.339 32.500 -0.316 0.000 0.718 61 K HN 0.141 nan 8.250 nan 0.000 0.442 62 V N 1.775 121.358 119.914 -0.550 0.000 2.307 62 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 62 V C 2.311 178.202 176.094 -0.339 0.000 1.045 62 V CA 1.526 63.417 62.300 -0.682 0.000 1.024 62 V CB -0.332 30.991 31.823 -0.834 0.000 0.651 62 V HN 0.321 nan 8.190 nan 0.000 0.449 63 L N -0.232 120.861 121.223 -0.217 0.000 2.046 63 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 63 L C 2.392 179.210 176.870 -0.087 0.000 1.077 63 L CA 1.586 56.360 54.840 -0.110 0.000 0.747 63 L CB -0.761 41.260 42.059 -0.064 0.000 0.896 63 L HN 0.353 nan 8.230 nan 0.000 0.432 64 D N -0.253 120.088 120.400 -0.098 0.000 2.117 64 D HA -0.216 4.423 4.640 -0.000 0.000 0.198 64 D C 2.031 178.294 176.300 -0.062 0.000 0.982 64 D CA 1.187 55.146 54.000 -0.068 0.000 0.828 64 D CB -0.016 40.745 40.800 -0.065 0.000 0.967 64 D HN 0.389 nan 8.370 nan 0.000 0.464 65 E N 0.031 120.177 120.200 -0.091 0.000 2.106 65 E HA -0.136 4.213 4.350 -0.000 0.000 0.192 65 E C 1.711 178.302 176.600 -0.015 0.000 0.984 65 E CA 1.588 57.956 56.400 -0.054 0.000 0.806 65 E CB 0.187 29.843 29.700 -0.073 0.000 0.750 65 E HN 0.335 nan 8.360 nan 0.000 0.458 66 T N -4.132 110.408 114.554 -0.023 0.000 3.037 66 T HA 0.259 4.609 4.350 -0.000 0.000 0.251 66 T C 1.504 176.206 174.700 0.003 0.000 1.079 66 T CA 0.623 62.732 62.100 0.015 0.000 1.067 66 T CB 0.600 69.493 68.868 0.042 0.000 0.948 66 T HN 0.305 nan 8.240 nan 0.000 0.496 67 G N 1.529 110.320 108.800 -0.014 0.000 2.162 67 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.260 67 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.260 67 G C 0.320 175.216 174.900 -0.007 0.000 0.976 67 G CA 0.048 45.141 45.100 -0.011 0.000 0.655 67 G HN 1.202 nan 8.290 nan 0.000 0.533 68 A N -0.453 122.364 122.820 -0.006 0.000 2.351 68 A HA 0.733 5.053 4.320 -0.000 0.000 0.257 68 A C 1.327 178.908 177.584 -0.004 0.000 1.087 68 A CA 1.128 53.166 52.037 0.001 0.000 0.798 68 A CB 0.700 19.709 19.000 0.013 0.000 1.033 68 A HN 0.552 nan 8.150 nan 0.000 0.488 69 K N 0.332 120.732 120.400 -0.000 0.000 2.186 69 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 69 K C 0.160 176.762 176.600 0.004 0.000 1.052 69 K CA 1.563 57.850 56.287 -0.001 0.000 0.965 69 K CB -0.002 32.497 32.500 -0.002 0.000 0.746 69 K HN 0.665 nan 8.250 nan 0.000 0.457 70 K N -0.477 119.929 120.400 0.010 0.000 2.509 70 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 70 K C -1.337 175.279 176.600 0.028 0.000 0.987 70 K CA -1.005 55.293 56.287 0.017 0.000 0.868 70 K CB 2.473 34.981 32.500 0.013 0.000 1.421 70 K HN -0.086 nan 8.250 nan 0.000 0.444 71 V N -2.195 117.741 119.914 0.036 0.000 3.046 71 V HA 0.608 4.728 4.120 -0.000 0.000 0.316 71 V C -1.002 175.121 176.094 0.047 0.000 1.104 71 V CA -0.773 61.555 62.300 0.047 0.000 1.006 71 V CB 1.986 33.831 31.823 0.036 0.000 1.058 71 V HN 0.604 nan 8.190 nan 0.000 0.440 72 D N 1.145 121.578 120.400 0.055 0.000 2.269 72 D HA 0.713 5.353 4.640 -0.000 0.000 0.244 72 D C -0.676 175.630 176.300 0.011 0.000 0.992 72 D CA -0.076 53.943 54.000 0.030 0.000 0.894 72 D CB 2.360 43.194 40.800 0.057 0.000 1.248 72 D HN 0.642 nan 8.370 nan 0.000 0.468 73 I N 0.619 121.180 120.570 -0.015 0.000 2.608 73 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 73 I C -0.741 175.347 176.117 -0.049 0.000 1.049 73 I CA -1.026 60.257 61.300 -0.028 0.000 1.063 73 I CB 2.423 40.434 38.000 0.018 0.000 1.248 73 I HN -0.103 nan 8.210 nan 0.000 0.424 74 V N 4.588 124.441 119.914 -0.102 0.000 2.443 74 V HA 0.750 4.870 4.120 -0.000 0.000 0.293 74 V C -0.161 175.901 176.094 -0.055 0.000 1.021 74 V CA -0.406 61.849 62.300 -0.075 0.000 0.848 74 V CB 1.509 33.255 31.823 -0.128 0.000 0.998 74 V HN 0.836 nan 8.190 nan 0.000 0.424 75 A N 3.430 126.310 122.820 0.099 0.000 2.401 75 A HA 0.790 5.110 4.320 -0.000 0.000 0.310 75 A C -1.014 176.765 177.584 0.324 0.000 1.075 75 A CA -0.594 51.564 52.037 0.202 0.000 0.746 75 A CB 1.441 20.531 19.000 0.151 0.000 1.277 75 A HN 0.950 nan 8.150 nan 0.000 0.425 76 H N 1.438 120.666 119.070 0.264 0.000 2.495 76 H HA 0.513 5.068 4.556 -0.000 0.000 0.348 76 H C 0.958 176.367 175.328 0.134 0.000 1.113 76 H CA 0.406 56.541 56.048 0.145 0.000 1.195 76 H CB 1.539 31.330 29.762 0.049 0.000 1.521 76 H HN 1.084 nan 8.280 nan 0.000 0.509 77 S N 2.588 118.166 115.700 -0.203 0.000 4.137 77 S HA -0.394 4.076 4.470 -0.000 0.000 0.541 77 S C 1.606 176.208 174.600 0.004 0.000 1.855 77 S CA 2.130 60.267 58.200 -0.105 0.000 4.197 77 S CB -0.882 62.192 63.200 -0.211 0.000 0.627 77 S HN 0.803 nan 8.310 nan 0.000 0.490 78 M N 2.410 122.009 119.600 -0.001 0.000 2.446 78 M HA 0.128 4.608 4.480 -0.000 0.000 0.263 78 M C 1.792 178.104 176.300 0.019 0.000 1.066 78 M CA 2.215 57.513 55.300 -0.003 0.000 1.087 78 M CB -1.158 31.428 32.600 -0.023 0.000 1.406 78 M HN 0.571 nan 8.290 nan 0.000 0.459 79 G N -1.157 107.690 108.800 0.079 0.000 2.448 79 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.219 79 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.219 79 G C 1.481 176.453 174.900 0.120 0.000 1.127 79 G CA 0.662 45.842 45.100 0.134 0.000 0.766 79 G HN 0.603 nan 8.290 nan 0.000 0.552 80 G N 1.072 109.935 108.800 0.106 0.000 2.402 80 G HA2 0.079 4.039 3.960 -0.000 0.000 0.216 80 G HA3 0.079 4.039 3.960 -0.000 0.000 0.216 80 G C 2.035 176.990 174.900 0.091 0.000 1.162 80 G CA 1.407 46.572 45.100 0.110 0.000 0.777 80 G HN 0.566 nan 8.290 nan 0.000 0.539 81 A N 1.489 124.338 122.820 0.049 0.000 1.877 81 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 81 A C 2.290 179.912 177.584 0.062 0.000 1.186 81 A CA 1.966 54.022 52.037 0.032 0.000 0.620 81 A CB -0.493 18.491 19.000 -0.026 0.000 0.822 81 A HN 0.346 nan 8.150 nan 0.000 0.443 82 N N -0.149 118.563 118.700 0.021 0.000 2.120 82 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 82 N C 1.733 177.364 175.510 0.201 0.000 1.024 82 N CA 1.931 54.999 53.050 0.030 0.000 0.852 82 N CB -0.968 37.445 38.487 -0.124 0.000 1.003 82 N HN 0.503 nan 8.380 nan 0.000 0.424 83 T N 2.025 116.694 114.554 0.192 0.000 2.708 83 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 83 T C 2.134 176.993 174.700 0.265 0.000 1.037 83 T CA 0.649 62.900 62.100 0.252 0.000 1.146 83 T CB -0.283 68.705 68.868 0.199 0.000 0.865 83 T HN 0.134 nan 8.240 nan 0.000 0.435 84 L N -0.313 121.031 121.223 0.201 0.000 2.083 84 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 84 L C 2.390 179.331 176.870 0.118 0.000 1.083 84 L CA 1.469 56.392 54.840 0.138 0.000 0.752 84 L CB -0.565 41.542 42.059 0.079 0.000 0.899 84 L HN 0.295 nan 8.230 nan 0.000 0.433 85 Y N -0.209 120.143 120.300 0.088 0.000 2.145 85 Y HA -0.361 4.189 4.550 -0.000 0.000 0.286 85 Y C 2.682 178.686 175.900 0.173 0.000 1.145 85 Y CA 1.748 59.949 58.100 0.169 0.000 1.148 85 Y CB -0.525 38.017 38.460 0.137 0.000 0.981 85 Y HN 0.177 nan 8.280 nan 0.000 0.507 86 Y N 0.379 120.745 120.300 0.111 0.000 2.145 86 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 86 Y C 2.070 177.946 175.900 -0.040 0.000 1.145 86 Y CA 1.914 60.028 58.100 0.024 0.000 1.148 86 Y CB -0.754 37.771 38.460 0.108 0.000 0.981 86 Y HN 0.201 nan 8.280 nan 0.000 0.507 87 I N 0.248 120.664 120.570 -0.257 0.000 2.163 87 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 87 I C 2.591 178.519 176.117 -0.316 0.000 1.081 87 I CA 1.884 62.971 61.300 -0.355 0.000 1.353 87 I CB -0.440 37.508 38.000 -0.086 0.000 1.054 87 I HN 0.139 nan 8.210 nan 0.000 0.407 88 K N 0.455 120.662 120.400 -0.322 0.000 2.031 88 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 88 K C 2.026 178.270 176.600 -0.594 0.000 1.049 88 K CA 1.661 57.645 56.287 -0.504 0.000 0.939 88 K CB -0.079 31.985 32.500 -0.726 0.000 0.717 88 K HN 0.264 nan 8.250 nan 0.000 0.438 89 Y N 0.176 120.296 120.300 -0.300 0.000 2.479 89 Y HA 0.157 4.706 4.550 -0.001 0.000 0.283 89 Y C 1.311 177.020 175.900 -0.318 0.000 1.109 89 Y CA -0.506 57.385 58.100 -0.348 0.000 1.239 89 Y CB 0.388 38.511 38.460 -0.562 0.000 1.108 89 Y HN -0.081 nan 8.280 nan 0.000 0.548 90 L N 0.090 121.186 121.223 -0.212 0.000 2.945 90 L HA 0.093 4.433 4.340 -0.000 0.000 0.171 90 L C 1.087 177.873 176.870 -0.139 0.000 1.669 90 L CA -0.162 54.615 54.840 -0.104 0.000 1.963 90 L CB -0.070 42.018 42.059 0.048 0.000 2.719 90 L HN 0.144 nan 8.230 nan 0.000 0.570 91 D N -0.488 119.857 120.400 -0.091 0.000 2.358 91 D HA 0.000 4.640 4.640 -0.000 0.000 0.224 91 D C 1.262 177.390 176.300 -0.287 0.000 1.123 91 D CA 0.331 54.267 54.000 -0.107 0.000 0.833 91 D CB 0.170 40.988 40.800 0.030 0.000 0.946 91 D HN 0.583 nan 8.370 nan 0.000 0.505 92 G N 0.869 109.202 108.800 -0.777 0.000 2.511 92 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 92 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 92 G C 1.597 176.244 174.900 -0.421 0.000 1.133 92 G CA 0.383 44.857 45.100 -1.044 0.000 0.792 92 G HN 0.393 nan 8.290 nan 0.000 0.539 93 G N 1.678 110.298 108.800 -0.300 0.000 2.562 93 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.223 93 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.223 93 G C 1.339 176.177 174.900 -0.105 0.000 1.102 93 G CA 1.447 46.447 45.100 -0.168 0.000 0.742 93 G HN 0.660 nan 8.290 nan 0.000 0.587 94 N N -1.257 117.388 118.700 -0.091 0.000 2.241 94 N HA 0.141 4.880 4.740 -0.000 0.000 0.238 94 N C 0.756 176.248 175.510 -0.030 0.000 1.244 94 N CA -0.190 52.830 53.050 -0.050 0.000 0.880 94 N CB 0.344 38.809 38.487 -0.037 0.000 1.179 94 N HN 0.258 nan 8.380 nan 0.000 0.513 95 K N -0.074 120.309 120.400 -0.029 0.000 2.438 95 K HA 0.290 4.610 4.320 -0.000 0.000 0.206 95 K C -0.538 176.086 176.600 0.040 0.000 1.081 95 K CA -0.001 56.299 56.287 0.022 0.000 1.053 95 K CB 1.810 34.357 32.500 0.079 0.000 0.908 95 K HN -0.065 nan 8.250 nan 0.000 0.556 96 V N 0.470 120.387 119.914 0.005 0.000 2.656 96 V HA 0.428 4.548 4.120 -0.000 0.000 0.307 96 V C 0.186 176.255 176.094 -0.042 0.000 1.051 96 V CA -0.542 61.758 62.300 0.001 0.000 0.893 96 V CB 1.640 33.466 31.823 0.006 0.000 0.999 96 V HN 0.159 nan 8.190 nan 0.000 0.426 97 A N 3.547 126.343 122.820 -0.041 0.000 1.983 97 A HA 0.399 4.719 4.320 -0.000 0.000 0.207 97 A C 0.673 178.197 177.584 -0.100 0.000 1.412 97 A CA 0.212 52.219 52.037 -0.051 0.000 0.750 97 A CB 0.208 19.203 19.000 -0.009 0.000 1.047 97 A HN 0.692 nan 8.150 nan 0.000 0.504 98 N N 0.078 118.729 118.700 -0.082 0.000 2.342 98 N HA 0.518 5.258 4.740 -0.000 0.000 0.293 98 N C -1.634 173.787 175.510 -0.149 0.000 1.026 98 N CA -0.061 52.923 53.050 -0.110 0.000 0.857 98 N CB 2.426 40.904 38.487 -0.015 0.000 1.256 98 N HN 0.042 nan 8.380 nan 0.000 0.484 99 V N 1.935 121.697 119.914 -0.254 0.000 2.540 99 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 99 V C -0.238 175.829 176.094 -0.045 0.000 1.035 99 V CA -0.717 61.469 62.300 -0.190 0.000 0.873 99 V CB 2.174 33.773 31.823 -0.373 0.000 0.992 99 V HN 0.324 nan 8.190 nan 0.000 0.428 100 V N 3.671 123.593 119.914 0.014 0.000 2.482 100 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 100 V C 0.044 176.192 176.094 0.090 0.000 1.026 100 V CA -0.451 61.881 62.300 0.053 0.000 0.856 100 V CB 2.201 34.036 31.823 0.019 0.000 1.001 100 V HN 1.021 nan 8.190 nan 0.000 0.424 101 T N 3.316 117.947 114.554 0.128 0.000 2.888 101 T HA 0.843 5.193 4.350 -0.000 0.000 0.284 101 T C -0.783 174.010 174.700 0.155 0.000 1.017 101 T CA -0.722 61.469 62.100 0.152 0.000 1.022 101 T CB 1.608 70.573 68.868 0.161 0.000 1.013 101 T HN 0.365 nan 8.240 nan 0.000 0.465 102 L N 2.372 123.705 121.223 0.184 0.000 2.342 102 L HA 0.625 4.965 4.340 -0.000 0.000 0.276 102 L C 1.172 178.186 176.870 0.240 0.000 0.997 102 L CA -0.933 54.017 54.840 0.184 0.000 0.838 102 L CB 1.276 43.422 42.059 0.146 0.000 1.224 102 L HN 1.160 nan 8.230 nan 0.000 0.416 103 G N 2.180 111.123 108.800 0.239 0.000 2.341 103 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.292 103 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.292 103 G C 0.552 175.584 174.900 0.220 0.000 1.021 103 G CA 0.190 45.455 45.100 0.275 0.000 0.905 103 G HN 0.944 nan 8.290 nan 0.000 0.508 104 G N -0.749 108.148 108.800 0.161 0.000 2.398 104 G HA2 0.611 4.571 3.960 -0.000 0.000 0.246 104 G HA3 0.611 4.571 3.960 -0.000 0.000 0.246 104 G C 0.725 175.652 174.900 0.044 0.000 1.289 104 G CA 0.412 45.573 45.100 0.102 0.000 0.869 104 G HN 1.591 nan 8.290 nan 0.000 0.543 105 A N 2.860 125.693 122.820 0.022 0.000 3.197 105 A HA 0.205 4.525 4.320 -0.000 0.000 0.263 105 A C 1.637 179.205 177.584 -0.027 0.000 1.524 105 A CA -0.538 51.488 52.037 -0.017 0.000 1.176 105 A CB -0.432 18.553 19.000 -0.025 0.000 1.096 105 A HN 0.625 nan 8.150 nan 0.000 0.655 106 N N 1.199 119.880 118.700 -0.032 0.000 2.094 106 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 106 N C 1.396 176.866 175.510 -0.066 0.000 1.023 106 N CA 1.305 54.333 53.050 -0.037 0.000 0.857 106 N CB -0.219 38.240 38.487 -0.046 0.000 1.013 106 N HN 0.627 nan 8.380 nan 0.000 0.426 107 R N 0.649 121.080 120.500 -0.115 0.000 2.357 107 R HA 0.105 4.445 4.340 -0.000 0.000 0.202 107 R C 1.623 177.891 176.300 -0.053 0.000 1.047 107 R CA 0.154 56.182 56.100 -0.119 0.000 1.034 107 R CB -0.158 30.006 30.300 -0.227 0.000 0.875 107 R HN 0.272 nan 8.270 nan 0.000 0.473 108 L N -0.634 120.566 121.223 -0.039 0.000 2.552 108 L HA -0.049 4.291 4.340 -0.000 0.000 0.227 108 L C 1.285 178.147 176.870 -0.014 0.000 1.146 108 L CA 0.938 55.760 54.840 -0.030 0.000 0.858 108 L CB 0.018 42.050 42.059 -0.045 0.000 0.969 108 L HN 0.166 nan 8.230 nan 0.000 0.451 109 T N -2.936 111.625 114.554 0.012 0.000 3.098 109 T HA 0.081 4.431 4.350 -0.000 0.000 0.246 109 T C 0.605 175.359 174.700 0.089 0.000 0.983 109 T CA 0.400 62.553 62.100 0.089 0.000 1.094 109 T CB 0.898 69.843 68.868 0.129 0.000 1.035 109 T HN 0.150 nan 8.240 nan 0.000 0.456 110 T N 0.095 114.653 114.554 0.007 0.000 2.830 110 T HA 0.330 4.680 4.350 -0.000 0.000 0.322 110 T C -1.084 173.565 174.700 -0.085 0.000 1.501 110 T CA -0.524 61.557 62.100 -0.031 0.000 1.036 110 T CB 1.736 70.560 68.868 -0.074 0.000 1.379 110 T HN -0.188 nan 8.240 nan 0.000 0.493 111 D N 1.164 121.510 120.400 -0.090 0.000 2.327 111 D HA 0.227 4.867 4.640 -0.000 0.000 0.205 111 D C 0.161 176.380 176.300 -0.135 0.000 0.989 111 D CA 0.866 54.794 54.000 -0.119 0.000 0.873 111 D CB 0.443 41.192 40.800 -0.084 0.000 0.955 111 D HN 0.418 nan 8.370 nan 0.000 0.515 112 K N 0.385 120.702 120.400 -0.138 0.000 2.259 112 K HA 0.675 4.995 4.320 -0.000 0.000 0.252 112 K C -0.629 175.816 176.600 -0.257 0.000 0.936 112 K CA -0.884 55.304 56.287 -0.165 0.000 0.810 112 K CB 2.571 34.998 32.500 -0.122 0.000 1.143 112 K HN -0.191 nan 8.250 nan 0.000 0.427 113 A N 3.893 126.506 122.820 -0.346 0.000 2.505 113 A HA 0.186 4.506 4.320 -0.000 0.000 0.271 113 A C -2.240 175.065 177.584 -0.466 0.000 1.112 113 A CA -0.977 50.646 52.037 -0.691 0.000 0.781 113 A CB -0.748 17.811 19.000 -0.735 0.000 1.059 113 A HN 0.330 nan 8.150 nan 0.000 0.508 114 P HA 0.138 nan 4.420 nan 0.000 0.266 114 P C -2.040 175.287 177.300 0.046 0.000 1.215 114 P CA -1.000 62.022 63.100 -0.131 0.000 0.763 114 P CB 0.507 32.144 31.700 -0.105 0.000 0.806 115 P HA -0.064 nan 4.420 nan 0.000 0.218 115 P C 0.654 177.982 177.300 0.047 0.000 1.149 115 P CA 1.478 64.612 63.100 0.057 0.000 0.817 115 P CB -0.171 31.534 31.700 0.008 0.000 0.785 116 G N -1.481 107.321 108.800 0.003 0.000 2.660 116 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.247 116 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.247 116 G C 0.373 175.250 174.900 -0.039 0.000 1.328 116 G CA 0.016 45.099 45.100 -0.028 0.000 0.884 116 G HN 0.213 nan 8.290 nan 0.000 0.531 117 T N -2.753 111.772 114.554 -0.047 0.000 3.182 117 T HA 0.389 4.739 4.350 -0.000 0.000 0.277 117 T C 0.139 174.822 174.700 -0.029 0.000 1.013 117 T CA 0.935 63.011 62.100 -0.040 0.000 0.900 117 T CB 0.516 69.354 68.868 -0.049 0.000 1.098 117 T HN 0.685 nan 8.240 nan 0.000 0.543 118 D N 2.526 122.911 120.400 -0.024 0.000 2.339 118 D HA 0.281 4.920 4.640 -0.000 0.000 0.241 118 D C -1.621 174.672 176.300 -0.012 0.000 1.183 118 D CA -2.244 51.745 54.000 -0.017 0.000 0.859 118 D CB 2.025 42.815 40.800 -0.015 0.000 1.067 118 D HN 0.015 nan 8.370 nan 0.000 0.484 119 P HA -0.078 nan 4.420 nan 0.000 0.218 119 P C 0.782 178.079 177.300 -0.005 0.000 1.148 119 P CA 0.789 63.885 63.100 -0.008 0.000 0.822 119 P CB 0.397 32.093 31.700 -0.008 0.000 0.784 120 N N -1.377 117.320 118.700 -0.005 0.000 2.395 120 N HA -0.014 4.725 4.740 -0.000 0.000 0.175 120 N C 0.640 176.149 175.510 -0.002 0.000 1.029 120 N CA 0.751 53.798 53.050 -0.004 0.000 0.897 120 N CB 0.070 38.554 38.487 -0.005 0.000 0.991 120 N HN 0.187 nan 8.380 nan 0.000 0.441 121 Q N 0.850 120.649 119.800 -0.002 0.000 2.271 121 Q HA 0.278 4.618 4.340 -0.000 0.000 0.268 121 Q C -1.354 174.648 176.000 0.002 0.000 1.021 121 Q CA -0.476 55.327 55.803 0.000 0.000 0.802 121 Q CB 1.752 30.489 28.738 -0.002 0.000 1.282 121 Q HN -0.083 nan 8.270 nan 0.000 0.431 122 K N 3.944 124.351 120.400 0.012 0.000 2.218 122 K HA 0.391 4.710 4.320 -0.000 0.000 0.276 122 K C -0.341 176.275 176.600 0.027 0.000 1.022 122 K CA -0.479 55.823 56.287 0.026 0.000 0.946 122 K CB 0.599 33.122 32.500 0.038 0.000 1.000 122 K HN 0.746 nan 8.250 nan 0.000 0.468 123 I N 5.344 125.937 120.570 0.039 0.000 2.618 123 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 123 I C 0.024 176.135 176.117 -0.009 0.000 1.146 123 I CA -0.037 61.241 61.300 -0.037 0.000 1.425 123 I CB 0.331 38.291 38.000 -0.067 0.000 1.383 123 I HN 0.395 nan 8.210 nan 0.000 0.562 124 L N 7.093 128.236 121.223 -0.134 0.000 2.322 124 L HA 0.462 4.802 4.340 -0.000 0.000 0.279 124 L C -1.015 175.741 176.870 -0.189 0.000 1.036 124 L CA -0.681 54.143 54.840 -0.026 0.000 0.807 124 L CB 0.928 42.986 42.059 -0.002 0.000 1.226 124 L HN 0.400 nan 8.230 nan 0.000 0.433 125 Y N 0.067 120.381 120.300 0.023 0.000 2.499 125 Y HA 0.551 5.101 4.550 -0.000 0.000 0.347 125 Y C -0.008 175.912 175.900 0.033 0.000 0.987 125 Y CA -0.867 57.250 58.100 0.028 0.000 1.044 125 Y CB 2.524 40.998 38.460 0.022 0.000 1.245 125 Y HN 0.362 nan 8.280 nan 0.000 0.461 126 T N 1.383 116.052 114.554 0.190 0.000 2.881 126 T HA 0.365 4.715 4.350 -0.000 0.000 0.291 126 T C -0.994 173.790 174.700 0.139 0.000 0.990 126 T CA -0.854 61.321 62.100 0.126 0.000 0.976 126 T CB 1.283 70.194 68.868 0.071 0.000 0.970 126 T HN 0.483 nan 8.240 nan 0.000 0.438 127 S N 3.848 119.634 115.700 0.143 0.000 2.566 127 S HA 0.636 5.106 4.470 -0.000 0.000 0.324 127 S C -0.334 174.357 174.600 0.153 0.000 1.081 127 S CA -0.697 57.618 58.200 0.191 0.000 1.105 127 S CB -0.164 63.180 63.200 0.239 0.000 0.981 127 S HN 0.563 nan 8.310 nan 0.000 0.464 128 I N 6.167 126.796 120.570 0.099 0.000 2.392 128 I HA 0.550 4.719 4.170 -0.000 0.000 0.295 128 I C -0.867 175.287 176.117 0.061 0.000 0.985 128 I CA -0.904 60.357 61.300 -0.065 0.000 1.221 128 I CB 1.181 39.154 38.000 -0.045 0.000 1.366 128 I HN 0.719 nan 8.210 nan 0.000 0.467 129 Y N 2.374 122.677 120.300 0.005 0.000 2.592 129 Y HA 0.591 5.141 4.550 -0.000 0.000 0.334 129 Y C -0.778 175.117 175.900 -0.009 0.000 1.136 129 Y CA -1.204 56.910 58.100 0.023 0.000 1.042 129 Y CB 1.065 39.548 38.460 0.037 0.000 1.325 129 Y HN 0.407 nan 8.280 nan 0.000 0.457 130 S N 0.629 116.431 115.700 0.171 0.000 2.489 130 S HA 0.373 4.843 4.470 -0.000 0.000 0.291 130 S C 0.830 175.530 174.600 0.166 0.000 1.151 130 S CA -0.047 58.204 58.200 0.085 0.000 1.082 130 S CB 0.971 64.210 63.200 0.065 0.000 1.019 130 S HN 1.090 nan 8.310 nan 0.000 0.492 131 S N 2.538 118.334 115.700 0.160 0.000 2.507 131 S HA -0.003 4.466 4.470 -0.000 0.000 0.235 131 S C 0.416 175.108 174.600 0.153 0.000 0.988 131 S CA 0.644 58.968 58.200 0.207 0.000 0.944 131 S CB -0.189 63.204 63.200 0.322 0.000 0.762 131 S HN 0.771 nan 8.310 nan 0.000 0.526 132 D N 1.352 121.832 120.400 0.133 0.000 2.424 132 D HA 0.150 4.790 4.640 -0.000 0.000 0.220 132 D C -0.456 175.900 176.300 0.093 0.000 1.150 132 D CA -0.018 54.041 54.000 0.099 0.000 0.831 132 D CB 0.014 40.867 40.800 0.088 0.000 0.981 132 D HN 0.386 nan 8.370 nan 0.000 0.500 133 D N 1.163 121.630 120.400 0.112 0.000 2.343 133 D HA 0.029 4.668 4.640 -0.000 0.000 0.255 133 D C 1.065 177.403 176.300 0.063 0.000 1.187 133 D CA -0.126 53.946 54.000 0.121 0.000 0.875 133 D CB 1.057 41.959 40.800 0.169 0.000 1.136 133 D HN -0.159 nan 8.370 nan 0.000 0.469 134 M N 4.003 123.628 119.600 0.042 0.000 2.441 134 M HA 0.021 4.501 4.480 -0.000 0.000 0.244 134 M C 1.095 177.368 176.300 -0.045 0.000 1.122 134 M CA -0.022 55.282 55.300 0.006 0.000 1.041 134 M CB 0.199 32.807 32.600 0.015 0.000 1.438 134 M HN 0.464 nan 8.290 nan 0.000 0.484 135 I N -0.740 119.761 120.570 -0.116 0.000 2.681 135 I HA 0.108 4.278 4.170 -0.000 0.000 0.247 135 I C 0.871 176.829 176.117 -0.266 0.000 1.091 135 I CA 0.711 61.862 61.300 -0.248 0.000 1.442 135 I CB -0.538 37.165 38.000 -0.495 0.000 1.219 135 I HN -0.181 nan 8.210 nan 0.000 0.451 136 V N 3.853 123.579 119.914 -0.314 0.000 2.347 136 V HA 0.288 4.408 4.120 -0.000 0.000 0.280 136 V C 0.353 176.419 176.094 -0.048 0.000 1.021 136 V CA -0.428 61.774 62.300 -0.164 0.000 0.847 136 V CB 1.133 32.879 31.823 -0.128 0.000 0.990 136 V HN 0.196 nan 8.190 nan 0.000 0.444 137 M N 3.569 123.154 119.600 -0.025 0.000 2.251 137 M HA 0.106 4.586 4.480 -0.000 0.000 0.343 137 M C 1.422 177.712 176.300 -0.017 0.000 1.245 137 M CA 0.518 55.824 55.300 0.009 0.000 1.061 137 M CB -0.181 32.449 32.600 0.049 0.000 1.723 137 M HN 0.601 nan 8.290 nan 0.000 0.449 138 N N 1.045 119.723 118.700 -0.037 0.000 2.192 138 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 138 N C 1.518 176.856 175.510 -0.287 0.000 1.013 138 N CA 1.064 53.974 53.050 -0.233 0.000 0.863 138 N CB -0.178 38.218 38.487 -0.151 0.000 0.990 138 N HN 0.632 nan 8.380 nan 0.000 0.430 139 Y N 1.961 122.144 120.300 -0.195 0.000 2.165 139 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 139 Y C 1.898 177.705 175.900 -0.155 0.000 1.155 139 Y CA 1.382 59.388 58.100 -0.156 0.000 1.164 139 Y CB -0.373 38.031 38.460 -0.093 0.000 0.978 139 Y HN 0.014 nan 8.280 nan 0.000 0.513 140 L N -0.804 120.304 121.223 -0.191 0.000 2.201 140 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 140 L C 2.336 179.057 176.870 -0.249 0.000 1.105 140 L CA 1.296 55.991 54.840 -0.243 0.000 0.775 140 L CB -0.527 41.493 42.059 -0.065 0.000 0.913 140 L HN 0.175 nan 8.230 nan 0.000 0.440 141 S N -1.030 114.510 115.700 -0.268 0.000 2.406 141 S HA 0.038 4.507 4.470 -0.000 0.000 0.224 141 S C 0.846 175.299 174.600 -0.245 0.000 1.030 141 S CA 0.160 58.227 58.200 -0.221 0.000 0.958 141 S CB -0.046 63.023 63.200 -0.218 0.000 0.811 141 S HN 0.318 nan 8.310 nan 0.000 0.489 142 R N 1.329 121.587 120.500 -0.403 0.000 2.502 142 R HA 0.194 4.534 4.340 -0.000 0.000 0.292 142 R C -0.781 175.412 176.300 -0.177 0.000 0.998 142 R CA 0.362 56.318 56.100 -0.239 0.000 1.056 142 R CB 0.056 30.209 30.300 -0.245 0.000 0.939 142 R HN 0.273 nan 8.270 nan 0.000 0.411 143 L N 3.599 124.767 121.223 -0.091 0.000 2.333 143 L HA 0.238 4.578 4.340 -0.000 0.000 0.280 143 L C -0.449 176.361 176.870 -0.099 0.000 1.004 143 L CA -0.940 53.825 54.840 -0.124 0.000 0.820 143 L CB 1.830 43.804 42.059 -0.142 0.000 1.247 143 L HN 0.530 nan 8.230 nan 0.000 0.416 144 D N 2.941 123.275 120.400 -0.110 0.000 2.425 144 D HA 0.258 4.898 4.640 -0.000 0.000 0.247 144 D C 1.065 177.316 176.300 -0.082 0.000 1.147 144 D CA 1.153 55.107 54.000 -0.076 0.000 0.879 144 D CB 1.515 42.274 40.800 -0.069 0.000 1.179 144 D HN 0.854 nan 8.370 nan 0.000 0.456 145 G N 0.937 109.711 108.800 -0.044 0.000 2.217 145 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.246 145 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.246 145 G C 0.472 175.368 174.900 -0.006 0.000 0.990 145 G CA 0.293 45.374 45.100 -0.031 0.000 0.627 145 G HN 0.857 nan 8.290 nan 0.000 0.522 146 A N -0.219 122.595 122.820 -0.011 0.000 2.248 146 A HA 0.827 5.147 4.320 -0.000 0.000 0.316 146 A C 0.612 178.240 177.584 0.073 0.000 1.101 146 A CA 0.169 52.239 52.037 0.055 0.000 0.875 146 A CB 0.579 19.608 19.000 0.048 0.000 1.207 146 A HN 0.656 nan 8.150 nan 0.000 0.504 147 R N 1.572 122.131 120.500 0.099 0.000 2.248 147 R HA 0.114 4.454 4.340 -0.000 0.000 0.337 147 R C -1.111 175.239 176.300 0.084 0.000 1.106 147 R CA -0.274 55.872 56.100 0.076 0.000 0.959 147 R CB -0.216 30.125 30.300 0.067 0.000 1.075 147 R HN 0.698 nan 8.270 nan 0.000 0.480 148 N N 3.876 122.633 118.700 0.095 0.000 2.414 148 N HA 0.141 4.880 4.740 -0.000 0.000 0.256 148 N C -1.050 174.467 175.510 0.012 0.000 1.029 148 N CA -0.163 52.980 53.050 0.156 0.000 0.948 148 N CB 2.076 40.718 38.487 0.259 0.000 1.102 148 N HN 0.224 nan 8.380 nan 0.000 0.496 149 V N 2.561 122.366 119.914 -0.181 0.000 2.350 149 V HA 0.240 4.360 4.120 -0.000 0.000 0.285 149 V C 0.206 175.859 176.094 -0.735 0.000 1.014 149 V CA -0.771 61.337 62.300 -0.319 0.000 0.831 149 V CB 1.706 33.414 31.823 -0.193 0.000 1.000 149 V HN 0.553 nan 8.190 nan 0.000 0.433 150 Q N 4.915 124.331 119.800 -0.640 0.000 2.241 150 Q HA 0.723 5.062 4.340 -0.000 0.000 0.254 150 Q C -0.690 174.995 176.000 -0.526 0.000 0.917 150 Q CA -0.464 54.919 55.803 -0.699 0.000 0.919 150 Q CB 1.795 30.376 28.738 -0.262 0.000 1.237 150 Q HN 0.883 nan 8.270 nan 0.000 0.434 151 I N -0.808 119.441 120.570 -0.535 0.000 3.436 151 I HA 0.625 4.795 4.170 -0.000 0.000 0.300 151 I C -0.870 174.807 176.117 -0.733 0.000 1.131 151 I CA -1.050 59.899 61.300 -0.585 0.000 1.001 151 I CB 2.243 40.067 38.000 -0.293 0.000 1.305 151 I HN 0.585 nan 8.210 nan 0.000 0.494 152 H N -0.242 118.814 119.070 -0.022 0.000 2.949 152 H HA 0.419 4.974 4.556 -0.000 0.000 0.356 152 H C 0.293 175.616 175.328 -0.008 0.000 1.212 152 H CA -0.303 55.744 56.048 -0.002 0.000 1.136 152 H CB 1.685 31.448 29.762 0.000 0.000 1.869 152 H HN 1.091 nan 8.280 nan 0.000 0.556 153 G N 0.278 109.160 108.800 0.137 0.000 2.225 153 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.267 153 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.267 153 G C -0.403 174.515 174.900 0.030 0.000 1.024 153 G CA 0.628 45.767 45.100 0.065 0.000 0.784 153 G HN 0.413 nan 8.290 nan 0.000 0.507 154 V N -0.534 119.399 119.914 0.031 0.000 2.760 154 V HA 0.820 4.939 4.120 -0.000 0.000 0.309 154 V C 0.884 177.005 176.094 0.045 0.000 1.077 154 V CA -0.308 62.001 62.300 0.013 0.000 0.910 154 V CB 1.835 33.645 31.823 -0.021 0.000 1.008 154 V HN 0.730 nan 8.190 nan 0.000 0.424 155 G N 0.247 109.075 108.800 0.047 0.000 2.562 155 G HA2 0.326 4.286 3.960 -0.000 0.000 0.275 155 G HA3 0.326 4.286 3.960 -0.000 0.000 0.275 155 G C 0.575 175.552 174.900 0.130 0.000 1.196 155 G CA 0.040 45.192 45.100 0.087 0.000 0.908 155 G HN 0.892 nan 8.290 nan 0.000 0.524 156 H N 0.342 119.459 119.070 0.077 0.000 2.289 156 H HA -0.109 4.447 4.556 -0.000 0.000 0.296 156 H C 2.509 177.960 175.328 0.204 0.000 1.091 156 H CA 2.284 58.410 56.048 0.130 0.000 1.274 156 H CB 0.132 29.951 29.762 0.096 0.000 1.364 156 H HN 0.253 nan 8.280 nan 0.000 0.490 157 M N -0.593 119.074 119.600 0.111 0.000 2.254 157 M HA 0.034 4.513 4.480 -0.000 0.000 0.265 157 M C 2.578 178.861 176.300 -0.028 0.000 1.066 157 M CA 1.151 56.470 55.300 0.032 0.000 1.123 157 M CB -1.266 31.385 32.600 0.085 0.000 1.388 157 M HN 0.485 nan 8.290 nan 0.000 0.425 158 G N 0.295 109.101 108.800 0.010 0.000 2.470 158 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 158 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 158 G C 1.650 176.506 174.900 -0.072 0.000 1.121 158 G CA 0.362 45.463 45.100 0.002 0.000 0.766 158 G HN 0.416 nan 8.290 nan 0.000 0.553 159 L N -0.240 120.911 121.223 -0.120 0.000 2.187 159 L HA -0.046 4.294 4.340 -0.000 0.000 0.213 159 L C 2.547 179.251 176.870 -0.278 0.000 1.100 159 L CA 0.544 55.282 54.840 -0.170 0.000 0.765 159 L CB -0.246 41.740 42.059 -0.122 0.000 0.904 159 L HN 0.211 nan 8.230 nan 0.000 0.437 160 L N -1.989 118.990 121.223 -0.407 0.000 2.552 160 L HA -0.116 4.224 4.340 -0.000 0.000 0.227 160 L C 0.880 177.326 176.870 -0.707 0.000 1.146 160 L CA 0.651 55.127 54.840 -0.606 0.000 0.858 160 L CB -0.014 41.539 42.059 -0.844 0.000 0.969 160 L HN 0.251 nan 8.230 nan 0.000 0.451 161 Y N -2.327 117.852 120.300 -0.202 0.000 2.767 161 Y HA 0.199 4.749 4.550 -0.000 0.000 0.254 161 Y C 0.970 176.519 175.900 -0.584 0.000 1.133 161 Y CA -0.530 57.416 58.100 -0.257 0.000 1.225 161 Y CB 0.642 39.018 38.460 -0.139 0.000 1.312 161 Y HN -0.130 nan 8.280 nan 0.000 0.560 162 S N 0.635 116.030 115.700 -0.508 0.000 2.499 162 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 162 S C 1.464 175.554 174.600 -0.850 0.000 1.257 162 S CA 0.292 58.195 58.200 -0.496 0.000 1.050 162 S CB 0.763 63.791 63.200 -0.287 0.000 0.937 162 S HN 0.460 nan 8.310 nan 0.000 0.490 163 S N 4.182 119.488 115.700 -0.656 0.000 2.399 163 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 163 S C 1.766 176.166 174.600 -0.335 0.000 1.022 163 S CA 1.245 59.112 58.200 -0.554 0.000 0.983 163 S CB -0.587 62.468 63.200 -0.241 0.000 0.803 163 S HN 0.884 nan 8.310 nan 0.000 0.480 164 Q N 0.789 120.435 119.800 -0.256 0.000 2.084 164 Q HA -0.071 4.268 4.340 -0.000 0.000 0.202 164 Q C 2.008 177.911 176.000 -0.161 0.000 0.978 164 Q CA 1.768 57.474 55.803 -0.161 0.000 0.844 164 Q CB -0.261 28.399 28.738 -0.130 0.000 0.898 164 Q HN 0.514 nan 8.270 nan 0.000 0.426 165 V N 0.415 120.201 119.914 -0.213 0.000 2.427 165 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 165 V C 2.000 178.048 176.094 -0.076 0.000 1.051 165 V CA 1.428 63.641 62.300 -0.145 0.000 1.048 165 V CB -0.808 30.921 31.823 -0.156 0.000 0.666 165 V HN 0.429 nan 8.190 nan 0.000 0.456 166 Y N 1.676 121.763 120.300 -0.356 0.000 2.081 166 Y HA -0.259 4.291 4.550 -0.000 0.000 0.280 166 Y C 3.026 178.663 175.900 -0.437 0.000 1.163 166 Y CA 1.516 59.236 58.100 -0.632 0.000 1.135 166 Y CB -1.514 36.187 38.460 -1.266 0.000 0.970 166 Y HN 0.489 nan 8.280 nan 0.000 0.498 167 S N -0.221 115.416 115.700 -0.105 0.000 2.399 167 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 167 S C 2.064 176.697 174.600 0.054 0.000 1.022 167 S CA 1.147 59.385 58.200 0.062 0.000 0.983 167 S CB -0.970 62.265 63.200 0.057 0.000 0.803 167 S HN 0.440 nan 8.310 nan 0.000 0.480 168 L N 0.527 121.750 121.223 -0.000 0.000 2.109 168 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 168 L C 2.570 179.446 176.870 0.010 0.000 1.086 168 L CA 1.011 55.851 54.840 -0.001 0.000 0.760 168 L CB -0.521 41.516 42.059 -0.037 0.000 0.910 168 L HN 0.310 nan 8.230 nan 0.000 0.437 169 I N 0.054 120.623 120.570 -0.002 0.000 2.226 169 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 169 I C 2.707 178.803 176.117 -0.034 0.000 1.100 169 I CA 1.328 62.612 61.300 -0.026 0.000 1.374 169 I CB -0.284 37.682 38.000 -0.056 0.000 1.057 169 I HN 0.256 nan 8.210 nan 0.000 0.413 170 K N 1.334 121.749 120.400 0.026 0.000 2.032 170 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 170 K C 1.945 178.630 176.600 0.142 0.000 1.048 170 K CA 1.744 58.064 56.287 0.056 0.000 0.927 170 K CB -0.053 32.579 32.500 0.220 0.000 0.712 170 K HN 0.320 nan 8.250 nan 0.000 0.441 171 E N -0.602 119.668 120.200 0.117 0.000 2.077 171 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 171 E C 2.035 178.693 176.600 0.097 0.000 0.989 171 E CA 1.120 57.586 56.400 0.110 0.000 0.800 171 E CB -0.213 29.532 29.700 0.075 0.000 0.746 171 E HN 0.582 nan 8.360 nan 0.000 0.452 172 G N 1.278 110.117 108.800 0.066 0.000 2.418 172 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.217 172 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.217 172 G C 1.552 176.496 174.900 0.074 0.000 1.158 172 G CA 0.424 45.556 45.100 0.054 0.000 0.771 172 G HN 0.103 nan 8.290 nan 0.000 0.545 173 L N 0.381 121.658 121.223 0.089 0.000 2.275 173 L HA 0.050 4.390 4.340 -0.000 0.000 0.215 173 L C 1.489 178.531 176.870 0.287 0.000 1.119 173 L CA 0.392 55.333 54.840 0.168 0.000 0.790 173 L CB -0.200 41.934 42.059 0.126 0.000 0.919 173 L HN 0.112 nan 8.230 nan 0.000 0.443 174 N N 0.432 119.291 118.700 0.266 0.000 2.322 174 N HA 0.107 4.847 4.740 -0.000 0.000 0.216 174 N C 1.084 176.678 175.510 0.139 0.000 1.144 174 N CA 0.781 53.977 53.050 0.242 0.000 0.830 174 N CB 0.767 39.405 38.487 0.252 0.000 1.034 174 N HN 0.339 nan 8.380 nan 0.000 0.484 175 G N -0.481 108.387 108.800 0.114 0.000 2.132 175 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 175 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 175 G C 0.964 175.900 174.900 0.060 0.000 0.989 175 G CA 0.114 45.257 45.100 0.072 0.000 0.676 175 G HN 0.461 nan 8.290 nan 0.000 0.522 176 G N 0.128 108.967 108.800 0.066 0.000 2.920 176 G HA2 0.472 4.432 3.960 -0.000 0.000 0.208 176 G HA3 0.472 4.432 3.960 -0.000 0.000 0.208 176 G C 1.089 176.020 174.900 0.053 0.000 1.159 176 G CA 1.034 46.168 45.100 0.056 0.000 0.784 176 G HN 1.216 nan 8.290 nan 0.000 0.535 177 G N -0.813 108.019 108.800 0.052 0.000 2.651 177 G HA2 0.498 4.458 3.960 -0.000 0.000 0.260 177 G HA3 0.498 4.458 3.960 -0.000 0.000 0.260 177 G C -0.335 174.609 174.900 0.073 0.000 1.216 177 G CA -0.321 44.818 45.100 0.064 0.000 0.913 177 G HN 0.387 nan 8.290 nan 0.000 0.535 178 Q N -0.972 118.891 119.800 0.105 0.000 2.544 178 Q HA 0.488 4.828 4.340 -0.000 0.000 0.291 178 Q C -1.195 174.891 176.000 0.142 0.000 1.068 178 Q CA -0.941 54.920 55.803 0.097 0.000 0.785 178 Q CB 2.480 31.262 28.738 0.074 0.000 1.481 178 Q HN 0.489 nan 8.270 nan 0.000 0.430 179 N N 0.206 118.968 118.700 0.102 0.000 3.261 179 N HA 0.019 4.759 4.740 -0.000 0.000 0.227 179 N C -0.930 174.609 175.510 0.049 0.000 1.338 179 N CA 0.134 53.242 53.050 0.097 0.000 0.833 179 N CB 1.094 39.682 38.487 0.167 0.000 1.606 179 N HN 0.696 nan 8.380 nan 0.000 0.649 180 T N -1.326 113.243 114.554 0.024 0.000 3.144 180 T HA 0.245 4.595 4.350 -0.000 0.000 0.249 180 T C 0.581 175.281 174.700 0.000 0.000 1.089 180 T CA 0.013 62.120 62.100 0.013 0.000 0.989 180 T CB 0.016 68.890 68.868 0.010 0.000 0.992 180 T HN 0.210 nan 8.240 nan 0.000 0.540 181 N N 0.000 118.695 118.700 -0.008 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 181 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667